BMRB - Biological Magnetic Resonance Bank

Statistics Calculated for All Chemical Shifts from Atoms in the 20 Common Amino Acids

Compound ID	Atom Name	Number of Shifts	Minimum Shift	Maximum Shift	Average Shift	Standard Deviation	Shift Outliers
ALA	H	105357	-0.914	131.25	8.194	0.819	203
	HA	65980	-2.52	17.870	4.243	0.439	1289
	HN	1	8.32	8.32	8.320
	MB	63908	-14.040	5.48	1.353	0.275	1164
	C	68123	0.037	187.2	177.746	3.525	44
	CA	92852	17.007	354.698	53.147	2.644	95
	CB	88187	-40.993	318.868	19.029	2.888	217
	N	101181	0.049	766	123.372	5.697	117
ARG	H	69114	0.011	178	8.240	0.990	45
	HA	44889	1.212	12.57	4.287	0.464	551
	HB2	40505	-4.78	27.530	1.789	0.308	527
	HB3	38256	-2.880	27.530	1.760	0.319	552
	HD2	35470	-6.44	5.0	3.107	0.264	698
	HD3	32313	-0.690	44.092	3.094	0.363	392
	HE	11953	1.150	116.661	7.441	2.717	7
	HG2	36097	-1.45	4.2	1.558	0.282	665
	HG3	33469	-1.298	5.47	1.540	0.297	693
	HH11	1006	4.41	11.7	6.932	0.568	22
	HH12	768	4.41	10.727	6.880	0.535	18
	HH21	866	1.233	11.352	6.827	0.643	19
	HH22	712	1.233	60.1410	6.907	2.096	1
	C	42511	0.174	184.96	176.429	3.193	14
	CA	59888	8.369	358.124	56.774	3.182	66
	CB	55503	15.013	329.120	30.669	2.402	157
	CD	31022	18.9350	342.642	43.200	2.797	48
	CG	30806	0.000	328.290	27.250	2.911	58
	CZ	874	43.199	184.497	160.085	7.005	9
	N	64785	0.125	433.808	120.846	4.571	103
	NE	7441	-23.150	149.1080	89.921	13.491	58
	NH1	302	6.450	124.7890	78.903	13.589	6
	NH2	263	66.2	128.470	78.770	13.982	7
ASN	H	57094	0.008	118.641	8.354	1.915	22
	HA	36911	0.896	7.110	4.659	0.360	511
	HB2	34465	-0.827	8.883	2.799	0.335	550
	HB3	33252	-0.948	5.958	2.743	0.357	560
	HD21	25637	0.687	111.320	7.336	0.825	53
	HD22	25310	0.905	111.320	7.144	0.841	117
	C	35840	0.114	187.551	175.219	3.451	21
	CA	50252	2.200	354.022	53.532	3.296	36
	CB	47458	1.9620	342.798	38.713	3.352	54
	CG	2986	0.000	185.503	176.232	8.752	12
	N	54066	0.041	426.314	118.923	5.262	41
	ND2	22196	21.038	1114.29	112.875	12.116	12
ASP	H	82358	-0.35	25.876	8.296	0.581	700
	HA	51790	-3.75	8.66	4.582	0.324	761
	HB2	48041	-5.2	37.4	2.715	0.492	102
	HB3	46080	-1.46	37.2	2.666	0.499	120
	HD2	22	0.968	12.30	5.611	3.198
	C	52690	0.106	184.14	176.366	3.351	27
	CA	72470	5.630	354.531	54.675	2.607	77
	CB	68382	9.7	341.273	40.879	2.425	178
	CG	1151	2.637	188.215	177.376	17.364	14
	N	79492	0.061	428.093	120.718	4.501	125
CYS	H	27506	3.723	12.660	8.374	0.693	165
	HA	21379	-9.858	43.5	4.677	0.944	70
	HB2	20517	-39.82	363.580	3.119	6.067	43
	HB3	19988	-44.2	363.580	3.044	5.501	43
	HG	294	-1.830	10.700	2.080	1.386	6
	C	13312	1.000	187.591	174.745	3.305	10
	CA	20184	30.6688	90.374	57.980	3.492	24
	CB	19187	17.850	111.008	33.477	6.668	21
	N	22298	-147	628	120.339	16.847	82
GLN	H	59995	0.000	122.824	8.243	1.865	23
	HA	37321	0.000	29.948	4.264	0.467	379
	HB2	33693	-1.514	10.461	2.043	0.273	454
	HB3	31982	-1.4980	20.9	2.015	0.320	384
	HE21	23557	-3.41	23.893	7.222	0.499	199
	HE22	23272	0.000	113.695	7.037	0.852	36
	HG2	31322	-1.76	33.5990	2.314	0.329	372
	HG3	28983	-1.395	34.946	2.295	0.353	412
	C	38732	0.069	1755.998	176.326	8.733	16
	CA	53226	1.733	356.830	56.542	2.533	53
	CB	49448	1.843	328.286	29.177	2.406	167
	CD	2982	6.789	190.624	179.337	7.159	7
	CG	28253	0.000	333.032	33.808	2.449	45
	N	57873	0.000	418.059	119.995	4.403	112
	NE2	21249	33.9	412.160	111.875	2.910	70
GLU	H	106289	0.008	123.2260	8.330	0.798	254
	HA	67313	0.433	8.02	4.239	0.409	1241
	HB2	60575	-1.470	4.82	2.018	0.220	872
	HB3	56942	-1.633	8.095	1.995	0.226	824
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	55745	-0.674	4.69	2.265	0.219	936
	HG3	51859	-0.10	4.69	2.246	0.222	836
	C	69019	0.074	184.71	176.842	4.039	45
	CA	93463	1.056	360.826	57.318	3.108	84
	CB	87068	9.08	330.834	29.992	2.961	139
	CD	1215	0.000	198.609	181.223	13.591	8
	CG	50531	6.16	337.230	36.142	2.825	69
	N	102866	0.044	422.043	120.747	4.489	141
GLY	H	104193	-15.3	121.881	8.327	0.811	615
	H1	2	8.373	8.677	8.525	0.215
	HA2	64597	-3.4	8.64	3.959	0.394	1048
	HA3	61298	-3.936	43.9930	3.891	0.432	874
	C	65991	1.000	189.533	173.827	3.539	65
	CA	92242	2.200	344.994	45.367	2.095	188
	N	99063	0.2	791	109.636	6.538	273
HIS	H	29187	-0.3	13.34	8.252	0.721	299
	HA	19378	0.676	11.38	4.615	0.554	241
	HB2	17976	-2.168	45.897	3.153	1.072	132
	HB3	17412	-6.2	38.5	3.096	1.045	140
	HD1	1110	-15	86.5	9.840	8.239	27
	HD2	12540	-25.85	67.8	7.138	3.143	90
	HE1	9833	-26.6	134.811	7.841	2.448	71
	HE2	423	-15	76.4	11.071	7.584	11
	C	18040	1.000	184.204	175.136	4.538	16
	CA	25859	11.40	355.084	56.497	3.260	67
	CB	24183	13.496	329.046	30.314	3.038	74
	CD2	8281	7.19	159.946	119.917	5.485	59
	CE1	6477	8.198	166.282	137.259	5.499	62
	CG	329	18.669	139.83	131.479	8.734	3
	N	27568	0.2	427.146	119.684	5.076	47
	ND1	891	31.026	261.013	191.288	33.329	2
	NE2	805	17.0	257.572	180.659	19.986	21
ILE	H	71552	0.008	11.871	8.256	0.689	381
	HA	45458	-9.0	173.538	4.162	0.973	7
	HB	42581	-2.442	38.700	1.785	0.389	247
	HG12	38507	-10.1	5.56	1.264	0.447	304
	HG13	37005	-10.1	9.71	1.196	0.478	280
	MD	43984	-4.15	13.891	0.674	0.325	699
	MG	40818	-3.919	6.23	0.770	0.302	650
	C	45747	0	187.551	175.835	4.310	32
	CA	63254	20.877	362.184	61.640	3.256	67
	CB	58587	-34.477	339.785	38.554	2.792	102
	CD1	40142	1.358	314.600	13.490	3.303	118
	CG1	34915	8.0	329.288	27.768	3.208	168
	CG2	37187	0.79	317.615	17.599	3.136	125
	N	68996	0.0000	531	121.432	5.856	134
LEU	H	119090	-0.3	119.596	8.218	0.723	406
	H1	1	7.340	7.340	7.340
	HA	75061	0.000	119.411	4.300	0.627	82
	HB2	68648	-1.825	8.02	1.608	0.358	894
	HB3	65779	-1.825	1579.0	1.549	6.162	1
	HG	60163	-2.08	5.965	1.503	0.348	750
	HN	2	7.62	7.76	7.690	0.099
	MD1	70678	-3.42	30.176	0.747	0.327	1125
	MD2	68068	-3.42	24.59	0.729	0.382	668
	C	76161	0.071	189.78	177.015	3.487	32
	CA	104983	1.056	158.320	55.651	2.207	212
	CB	97447	7.439	93.180	42.220	1.985	667
	CD1	62182	0.438	120.700	24.652	2.006	235
	CD2	59428	0.280	116.300	24.132	2.080	184
	CG	53433	0.000	75.280	26.805	1.459	410
	N	114365	0.044	627	121.944	7.335	113
LYS	H	100545	0.002	123.7085	8.191	1.519	35
	HA	65032	-0.118	32.650	4.255	0.451	732
	HB2	58290	-1.416	10.94	1.775	0.263	952
	HB3	54826	-3.038	9.43	1.748	0.278	900
	HD2	46558	-1.6800	119.620	1.608	0.617	38
	HD3	41809	-2.02	29.047	1.597	0.270	603
	HE2	45882	-0.493	42.02	2.911	0.280	538
	HE3	40406	-0.046	7.344	2.904	0.220	854
	HG2	52526	-1.654	8.362	1.364	0.270	1053
	HG3	48466	-1.83	5.575	1.350	0.279	1010
	HZ	5	7.666	7.989	7.826	0.158
	C	61636	0.112	996.253	176.631	5.319	39
	CA	85669	1.155	359.222	56.948	3.055	77
	CB	79698	-26.686	332.988	32.766	2.765	116
	CD	42883	0.834	329.284	28.996	2.527	82
	CE	41278	-0.130	342.334	41.927	2.905	73
	CG	45649	12.109	325.487	24.955	2.985	98
	N	94639	0.041	427.245	121.059	4.749	150
	NZ	362	1.950	177.2	50.540	32.916	3
	QZ	1803	-10.9	10.506	7.347	1.013	47
MET	H	28214	-0.21	177	8.256	1.172	23
	HA	18558	-0.93	313.565	4.409	2.320	1
	HB2	16553	-27.312	33.750	2.025	0.562	93
	HB3	15552	-27.312	12.94	1.996	0.506	119
	HG2	15177	-33.86	32.7	2.382	1.395	49
	HG3	14336	-33.86	31.7	2.356	1.503	49
	ME	11989	-24.86	10.2000	1.786	1.472	89
	C	18762	2.200	185.212	176.203	3.196	7
	CA	26366	25.7283	85.327	56.124	2.268	64
	CB	24265	0.2	332.173	32.954	3.057	57
	CE	10960	0.000	317.645	17.239	3.998	56
	CG	13220	2.30	332.686	32.066	3.094	33
	N	27473	0.000	428.252	120.111	4.854	46
PHE	H	50774	-0.5	12.357	8.331	0.730	328
	HA	32110	1.33	59.70	4.614	0.711	29
	HB2	29829	-0.463	7.979	2.994	0.378	406
	HB3	29059	-0.212	12.72	2.936	0.397	428
	HD1	24761	0.603	12.154	7.039	0.392	246
	HD2	21033	0.603	12.154	7.041	0.404	206
	HE1	21560	-2.838	14.080	7.065	0.443	181
	HE2	18527	0	12.9	7.064	0.438	168
	HZ	15020	-7.14	43.623	6.995	0.700	122
	C	32080	0.088	184.929	175.451	2.905	12
	CA	44457	4.917	363.618	58.107	3.644	42
	CB	41543	2.161	341.700	39.912	3.406	55
	CD1	15045	7.160	148.7280	131.201	5.767	73
	CD2	10619	7.160	140.309	131.345	4.381	36
	CE1	13068	0.000	149.609	130.348	5.713	63
	CE2	9223	7.307	149.609	130.543	4.086	37
	CG	516	7.229	156.3	137.476	10.566	4
	CZ	9701	7.351	165.611	129.034	4.141	35
	N	48444	0.067	422.843	120.393	5.400	70
PRO	H	10	7.808	9.1660	8.447	0.444
	H2	5	8.070	9.673	8.756	0.710
	HA	36740	0.636	135.80	4.386	0.769	51
	HB2	33890	-1.501	5.63	2.070	0.368	599
	HB3	32867	-3.48	6.10	1.998	0.380	612
	HD2	31192	-6.56	7.67	3.637	0.440	462
	HD3	30087	-6.56	8.353	3.603	0.460	557
	HG2	30325	-2.35	7.395	1.919	0.340	723
	HG3	28164	-1.520	4.92	1.895	0.350	678
	C	34911	0	183.517	176.660	4.050	31
	CA	49172	0	363.087	63.328	3.388	89
	CB	45629	0	333.586	31.873	2.941	78
	CD	27845	1.155	350.648	50.345	3.065	66
	CG	27800	2.436	327.402	27.267	3.547	44
	N	2956	0.140	430	134.869	21.154	39
SER	H	87709	-15.3	116.95709	8.274	0.694	388
	HA	56157	1.277	58.739	4.474	0.466	525
	HB2	51133	0.61	9.182	3.868	0.275	807
	HB3	47393	0.61	41.7	3.845	0.336	561
	HG	1076	0.13	11.36	5.392	1.180	26
	HN	1	7.91	7.91	7.910
	C	56892	0.000	197.1	174.555	3.614	41
	CA	79417	4.331	361.278	58.676	2.679	88
	CB	73372	-939.2800	365.087	63.725	4.584	180
	N	84029	0.000	416.964	116.293	4.086	300
THR	H	77489	0.02	21.7	8.226	0.632	659
	HA	49147	0.87	7.468	4.448	0.476	294
	HB	44786	0.087	71.587	4.169	0.631	93
	HG1	1846	-1.783	11.01	5.155	1.442	30
	MG	44830	-12.1	16.3	1.139	0.273	579
	C	48965	4.780	185.918	174.460	3.890	38
	CA	68200	0.971	92.659	62.198	2.720	131
	CB	62958	-939.2800	629.206	69.602	5.209	170
	CG2	38615	7.177	175.6	21.591	1.847	127
	N	74304	0.0	402	115.366	6.082	81
TRP	H	16723	3.421	17.315	8.262	0.783	111
	HA	10823	2.043	172.573	4.689	1.699	2
	HB2	10179	0.42	5.35	3.177	0.347	152
	HB3	9888	-0.3776	7.972	3.117	0.371	153
	HD1	8998	1.880	10.75	7.128	0.361	143
	HE1	10210	-1.279	131.711	10.099	1.383	49
	HE3	7793	1.85	12.233	7.303	0.514	139
	HH2	7741	2.84	10.900	6.957	0.446	130
	HZ2	8411	2.63	10.81	7.269	0.404	124
	HZ3	7512	0.76	8.898	6.854	0.463	97
	C	10125	2.500	184.30	176.029	5.587	12
	CA	14150	2.966	362.099	57.738	4.506	14
	CB	13050	1.6	328.795	30.040	4.470	23
	CD1	5777	30.236	183.141	126.350	4.301	24
	CD2	199	1.578	155.174	126.678	14.721	3
	CE2	274	56.4176	177.710	137.337	9.350	6
	CE3	4828	-10.872	174.807	120.214	5.321	29
	CG	284	4.174	129.700	110.290	8.731	4
	CH2	5106	-6.333	160.818	123.568	4.812	22
	CZ2	5505	7.107	159.041	114.074	4.422	32
	CZ3	4854	-8.702	161.540	121.183	4.480	22
	N	15419	6.712	423.160	121.607	5.739	15
	NE1	8396	0.53	435.960	129.276	5.997	36
TYR	H	43664	0.02	12.34	8.285	0.735	221
	HA	27514	0.442	7.160	4.608	0.558	229
	HB2	25520	-21.230	23.28	2.898	0.457	217
	HB3	24874	-21.230	23.28	2.835	0.474	264
	HD1	21882	0.190	10.5	6.921	0.366	261
	HD2	18769	0.5522	10.499	6.918	0.370	220
	HE1	20728	0.08	11.8	6.691	0.302	186
	HE2	17888	0.43	11.7	6.691	0.312	161
	HH	496	-0.788	31	9.052	2.092	5
	C	26845	2.200	184.78	175.403	4.366	23
	CA	37204	2.200	357.681	58.133	2.999	28
	CB	34426	18.38	338.686	39.272	2.988	58
	CD1	13522	19.40	141.572	132.387	5.225	70
	CD2	9277	3.492	139.644	132.400	5.153	52
	CE1	13270	40.435	182.764	117.737	4.017	113
	CE2	9158	34.1221	154.10	117.787	3.208	73
	CG	476	7.113	175.115	128.268	12.448	7
	CZ	346	6.839	165.718	155.862	12.537	3
	N	41071	0.2	818	120.671	10.988	38
VAL	H	93961	-0.41	15.050	8.266	0.674	444
	H1	1	8.025	8.025	8.025
	HA	59646	-2.83	54.971	4.165	0.622	133
	HB	55373	-27.480	31.75	1.981	0.438	435
	MG1	56456	-27.2	24.20	0.819	0.330	640
	MG2	55558	-27.2	56.56	0.802	0.418	313
	C	60808	1	205.699	175.648	3.260	36
	CA	83326	-17.046	362.057	62.498	3.142	113
	CB	77042	15.597025	331.747	32.695	2.211	162
	CG1	50520	-7.4	321.185	21.530	2.334	94
	CG2	48857	-5.648	320.420	21.346	2.431	96
	N	91089	0.2	529	121.139	6.967	100