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	114683	-0.914	131.25	8.196	0.873	153
	H1	1	7.401	7.401	7.401
	HA	69091	-2.52	17.870	4.244	0.438	1352
	HN	1	8.32	8.32	8.320
	MB	67369	-14.040	11.3746	1.352	0.277	1214
	C	74142	0.037	187.2	177.742	3.424	49
	CA	100476	17.007	354.698	53.130	2.594	101
	CB	95617	-40.993	318.868	19.024	2.814	222
	N	110623	0.049	766	123.402	5.571	129
ARG	H	74790	0.011	178	8.239	0.966	57
	HA	46846	1.212	18.431	4.288	0.469	536
	HB2	42217	-4.78	27.530	1.789	0.314	525
	HB3	39810	-2.880	27.530	1.759	0.317	581
	HD2	36905	-6.44	5.0	3.107	0.262	740
	HD3	33596	-0.690	44.092	3.094	0.359	402
	HE	12425	1.150	116.661	7.438	2.668	7
	HG2	37545	-1.45	4.2	1.558	0.282	691
	HG3	34797	-1.298	5.47	1.540	0.297	726
	HH11	1024	4.41	11.7	6.931	0.573	23
	HH12	786	4.41	10.727	6.880	0.544	18
	HH21	881	1.233	11.352	6.826	0.653	20
	HH22	727	1.233	60.1410	6.905	2.078	1
	C	45830	0.174	184.96	176.425	3.114	14
	CA	64298	8.369	358.124	56.755	3.125	67
	CB	59571	15.013	329.120	30.666	2.367	182
	CD	32383	18.9350	342.642	43.197	2.745	48
	CG	32197	0.000	328.290	27.244	2.860	60
	CZ	917	43.199	184.497	160.090	6.858	11
	N	70367	0.125	433.808	120.871	4.500	124
	NE	7698	-23.150	166.804	89.836	13.476	63
	NH1	312	6.450	124.7890	78.737	13.429	7
	NH2	270	66.2	128.470	78.737	13.940	7
ASN	H	61746	0.008	118.641	8.351	1.849	31
	HA	38501	0.896	18.628	4.660	0.367	498
	HB2	35922	-0.827	16.333	2.798	0.340	544
	HB3	34651	-0.948	5.958	2.742	0.357	578
	HD21	26571	0.687	111.320	7.334	0.816	55
	HD22	26232	0.905	111.320	7.145	0.832	118
	C	38731	0.114	187.551	175.206	3.287	21
	CA	54142	2.200	354.022	53.515	3.212	39
	CB	51099	1.9620	342.798	38.702	3.263	55
	CG	3145	0.000	185.503	176.257	8.534	12
	N	58741	0.041	426.314	118.941	5.166	47
	ND2	23016	21.038	1114.29	112.873	11.907	12
ASP	H	88647	-0.35	25.876	8.295	0.578	769
	H1	1	8.133	8.133	8.133
	HA	53923	-3.75	8.66	4.582	0.323	789
	HB2	49977	-5.2	37.4	2.715	0.485	112
	HB3	47865	-1.46	37.2	2.666	0.493	130
	HD2	25	0.968	12.30	5.578	3.059
	C	56530	0.106	184.14	176.354	3.332	28
	CA	77551	5.630	354.531	54.661	2.571	89
	CB	73153	9.7	341.273	40.878	2.382	194
	CG	1225	2.637	188.215	177.386	17.379	15
	N	85749	0.061	428.093	120.732	4.436	140
CYS	H	29239	3.723	12.660	8.371	0.692	174
	HA	22294	-9.858	43.5	4.678	0.930	77
	HB2	21377	-39.82	363.580	3.111	5.944	46
	HB3	20811	-44.2	363.580	3.037	5.392	43
	HG	309	-1.830	10.700	2.055	1.385	6
	C	14201	1.000	187.591	174.722	3.244	10
	CA	21522	30.6688	90.374	57.960	3.492	24
	CB	20432	17.850	111.008	33.466	6.664	21
	N	23886	-147	628	120.333	16.315	82
GLN	H	65655	0.000	122.824	8.242	1.791	24
	HA	38975	0.000	29.948	4.265	0.470	388
	HB2	35115	-1.514	16.302	2.042	0.283	431
	HB3	33322	-1.4980	20.9	2.014	0.318	405
	HE21	24414	-3.41	23.893	7.220	0.497	207
	HE22	24121	0.000	113.695	7.038	0.842	41
	HG2	32588	-1.76	33.5990	2.313	0.327	393
	HG3	30171	-1.395	34.946	2.294	0.351	441
	C	41741	0.069	1755.998	176.304	8.426	16
	CA	57241	1.733	356.830	56.516	2.501	55
	CB	53179	1.843	328.286	29.172	2.365	177
	CD	3127	6.789	190.624	179.338	6.997	7
	CG	29546	0.000	333.032	33.798	2.410	50
	N	63467	0.000	418.059	120.045	4.309	125
	NE2	21995	33.9	412.160	111.880	2.888	77
GLU	H	114654	0.008	123.2260	8.330	0.782	297
	HA	70329	0.433	17.906	4.239	0.412	1256
	HB2	63187	-1.470	16.020	2.018	0.227	816
	HB3	59314	-1.633	15.986	1.995	0.233	780
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	57952	-0.674	4.69	2.264	0.218	972
	HG3	53886	-0.10	4.69	2.246	0.221	872
	C	74139	0.074	184.71	176.832	3.926	46
	CA	100098	1.056	360.826	57.302	3.047	87
	CB	93210	9.08	330.834	29.987	2.894	150
	CD	1308	0.000	198.609	181.314	13.112	8
	CG	52821	6.16	337.230	36.133	2.778	71
	N	111205	0.044	422.043	120.767	4.410	156
GLY	H	113705	-15.3	121.881	8.327	0.847	533
	H1	2	8.373	8.677	8.525	0.215
	HA2	67785	-3.4	8.64	3.958	0.396	1111
	HA3	64215	-3.936	43.9930	3.890	0.429	925
	C	71908	1.000	189.533	173.834	3.438	70
	CA	99914	2.200	344.994	45.360	2.044	196
	N	108609	0.2	791	109.637	6.348	316
HIS	H	31466	-0.3	177.991	8.258	1.196	45
	H2	1	7.839	7.839	7.839
	HA	20258	0.676	11.38	4.614	0.548	253
	HB2	18797	-2.168	45.897	3.150	1.051	134
	HB3	18209	-6.2	38.5	3.093	1.024	141
	HD1	1171	-15	86.5	9.767	8.035	29
	HD2	13014	-25.85	67.8	7.132	3.088	90
	HE1	10142	-26.6	134.811	7.842	2.415	90
	HE2	445	-15	76.4	10.973	7.413	11
	C	19365	1.000	184.204	175.126	4.407	16
	CA	27717	11.40	355.084	56.476	3.200	69
	CB	25874	13.496	329.046	30.318	2.982	84
	CD2	8604	7.19	159.946	119.927	5.408	59
	CE1	6710	8.198	166.282	137.263	5.417	62
	CG	350	18.669	139.83	131.563	8.510	3
	N	29800	0.2	427.146	119.703	5.010	51
	ND1	946	31.026	261.013	188.944	34.860	2
	NE2	836	17.0	257.572	180.711	19.873	21
ILE	H	77001	0.008	11.871	8.255	0.685	409
	HA	47373	-9.0	173.538	4.164	0.959	7
	HB	44333	-2.442	38.700	1.784	0.386	260
	HG12	39989	-10.1	5.56	1.263	0.445	320
	HG13	38445	-10.1	9.71	1.196	0.475	292
	MD	46315	-4.15	13.891	0.674	0.323	748
	MG	42466	-3.919	6.23	0.770	0.301	686
	C	49034	0	187.551	175.834	4.193	32
	CA	67679	20.877	362.184	61.627	3.222	69
	CB	62616	-34.477	339.785	38.557	2.756	122
	CD1	42533	1.358	314.600	13.478	3.234	119
	CG1	36554	8.0	329.288	27.758	3.160	179
	CG2	38971	0.79	317.615	17.591	3.076	133
	N	74495	0.0000	531	121.436	5.811	148
LEU	H	128464	-0.3	119.596	8.217	0.716	434
	H1	6	7.340	8.484	8.204	0.446
	HA	78137	0.000	119.411	4.300	0.625	91
	HB2	71321	-1.825	15.747	1.606	0.366	856
	HB3	68273	-1.825	1579.0	1.548	6.049	1
	HG	62382	-2.08	26.85	1.503	0.363	676
	HN	2	7.62	7.76	7.690	0.099
	MD1	74457	-3.42	30.176	0.746	0.337	1093
	MD2	71684	-3.42	24.59	0.729	0.389	665
	C	81892	0.071	189.78	177.010	3.398	32
	CA	112579	1.056	158.320	55.643	2.200	225
	CB	104319	7.439	93.180	42.209	1.985	735
	CD1	65889	0.438	120.700	24.644	1.990	251
	CD2	62898	0.280	116.300	24.128	2.061	189
	CG	55723	0.000	75.280	26.802	1.452	433
	N	123726	0.044	627	121.963	7.199	136
LYS	H	108122	0.002	123.7085	8.189	1.473	36
	HA	67888	-0.118	33.308	4.256	0.463	644
	HB2	60682	-1.416	10.94	1.775	0.263	990
	HB3	57015	-3.038	9.43	1.748	0.278	951
	HD2	48375	-1.6800	119.620	1.607	0.607	41
	HD3	43451	-2.02	29.047	1.597	0.269	640
	HE2	47616	-0.493	42.02	2.911	0.279	572
	HE3	42002	-0.046	7.344	2.904	0.220	891
	HG2	54571	-1.654	8.362	1.364	0.270	1094
	HG3	50378	-1.83	5.575	1.350	0.278	1052
	HZ	5	7.666	7.989	7.826	0.158
	C	66174	0.112	996.253	176.623	5.157	39
	CA	91729	1.155	359.222	56.932	3.003	81
	CB	85218	-26.686	332.988	32.763	2.715	129
	CD	44733	0.0000	329.284	28.992	2.494	89
	CE	43028	-0.130	342.334	41.920	2.863	77
	CG	47673	0.0000	325.487	24.945	2.935	102
	N	102137	0.041	427.245	121.080	4.681	166
	NZ	387	1.950	177.2	51.086	33.459	4
	QZ	1880	-10.9	10.506	7.356	0.999	48
MET	H	30281	-0.21	177	8.257	1.141	24
	H1	1	8.237	8.237	8.237
	H2	1	8.279	8.279	8.279
	HA	19258	-0.93	313.565	4.409	2.278	1
	HB2	17162	-27.312	33.750	2.025	0.556	97
	HB3	16115	-27.312	12.94	1.996	0.501	125
	HG2	15691	-33.86	32.7	2.381	1.374	51
	HG3	14817	-33.86	31.7	2.357	1.480	49
	ME	12527	-24.86	10.2000	1.788	1.442	90
	C	20111	2.200	185.212	176.195	3.128	7
	CA	28204	25.7283	85.327	56.111	2.266	68
	CB	25928	0.2	332.173	32.954	3.008	60
	CE	11483	0.000	317.645	17.228	3.921	57
	CG	13759	2.30	332.686	32.060	3.047	33
	N	29581	0.000	428.252	120.154	4.871	51
PHE	H	54833	-0.5	12.357	8.329	0.726	365
	HA	33508	1.33	59.70	4.613	0.709	31
	HB2	31142	-0.463	17.145	2.993	0.385	398
	HB3	30333	-0.212	12.72	2.935	0.396	443
	HD1	25636	0.603	12.154	7.038	0.392	258
	HD2	21802	0.603	12.154	7.040	0.402	213
	HE1	22280	-2.838	14.080	7.063	0.441	186
	HE2	19167	0	12.9	7.063	0.435	174
	HZ	15503	-7.14	43.623	6.994	0.695	124
	C	34415	0.088	184.929	175.442	2.853	15
	CA	47622	4.917	363.618	58.094	3.579	46
	CB	44464	2.161	341.700	39.900	3.331	59
	CD1	15584	7.160	148.7280	131.210	5.673	73
	CD2	10952	7.160	140.309	131.351	4.322	37
	CE1	13496	0.000	149.609	130.348	5.653	65
	CE2	9487	7.307	149.609	130.545	4.037	39
	CG	555	0.0000	156.3	137.197	11.760	5
	CZ	10026	7.351	165.611	129.037	4.096	37
	N	52428	0.067	422.843	120.403	5.378	76
PRO	H	21	7.264	9.521	8.474	0.549
	H2	5	8.070	9.673	8.756	0.710
	HA	38623	0.636	135.80	4.386	0.758	55
	HB2	35479	-1.501	16.256	2.069	0.375	596
	HB3	34413	-3.48	6.10	1.996	0.379	635
	HD2	32514	-6.56	7.67	3.637	0.437	489
	HD3	31363	-6.56	8.353	3.603	0.457	587
	HG2	31617	-2.35	7.395	1.917	0.339	763
	HG3	29364	-1.520	4.92	1.895	0.348	710
	C	38333	0	183.517	176.668	3.886	31
	CA	53465	0	363.087	63.315	3.288	108
	CB	49489	0	333.586	31.871	2.850	83
	CD	29212	1.155	350.648	50.338	3.002	66
	CG	29266	2.436	327.402	27.265	3.577	48
	N	3543	0.140	430	134.921	19.497	39
SER	H	96619	-15.3	116.95709	8.276	0.682	429
	H1	1	7.930	7.930	7.930
	HA	58717	1.277	58.739	4.474	0.463	561
	HB2	53403	0.61	9.182	3.867	0.274	838
	HB3	49483	0.61	41.7	3.844	0.333	587
	HG	1195	0.13	11.36	5.349	1.240	24
	HN	1	7.91	7.91	7.910
	C	62122	0.000	197.1	174.548	3.490	47
	CA	86400	4.331	656.505	58.662	3.319	64
	CB	79798	-939.2800	365.087	63.723	4.424	192
	N	93007	0.000	416.964	116.324	4.044	335
THR	H	84080	0.0000	21.7	8.226	0.629	709
	H1	1	8.810	8.810	8.810
	HA	51279	0.87	7.468	4.449	0.475	305
	HB	46658	0.087	71.587	4.168	0.621	101
	HG1	1933	-1.783	11.01	5.124	1.461	26
	MG	47041	-12.1	16.3	1.138	0.271	622
	C	52943	4.780	185.918	174.455	3.771	39
	CA	73571	0.971	92.659	62.191	2.701	139
	CB	67836	-939.2800	629.206	69.611	5.038	171
	CG2	40885	7.177	175.6	21.582	1.821	133
	N	80990	0.0	402	115.390	6.013	94
TRP	H	18216	3.421	17.315	8.262	0.783	114
	HA	11350	2.043	172.573	4.689	1.663	2
	HB2	10680	0.42	5.35	3.175	0.346	162
	HB3	10372	-0.3776	7.972	3.115	0.372	155
	HD1	9376	1.880	10.75	7.127	0.360	150
	HE1	10836	-1.279	131.711	10.099	1.351	54
	HE3	8084	1.85	12.233	7.301	0.514	152
	HH2	8029	2.84	10.900	6.960	0.443	134
	HZ2	8736	2.63	10.81	7.270	0.401	127
	HZ3	7800	0.76	8.898	6.857	0.458	100
	C	10910	2.500	184.30	176.039	5.408	12
	CA	15229	2.966	362.099	57.722	4.401	16
	CB	14023	1.6	328.795	30.029	4.353	23
	CD1	6012	30.236	183.141	126.337	4.253	26
	CD2	212	1.578	155.174	126.836	14.281	3
	CE2	287	56.4176	177.710	137.306	9.236	6
	CE3	5004	-10.872	174.807	120.203	5.271	30
	CG	298	4.174	129.700	110.326	8.531	4
	CH2	5297	-6.333	160.818	123.551	4.823	25
	CZ2	5721	7.107	159.041	114.086	4.377	33
	CZ3	5032	-8.702	161.540	121.174	4.496	23
	N	16859	6.712	423.160	121.631	5.805	20
	NE1	8935	0.53	435.960	129.284	5.830	38
TYR	H	47907	0.02	117.5936	8.280	0.884	77
	H1	1	8.359	8.359	8.359
	HA	28883	0.442	7.160	4.606	0.557	241
	HB2	26735	-21.230	23.28	2.897	0.453	231
	HB3	26039	-21.230	23.28	2.835	0.470	276
	HD1	22753	0.190	10.5	6.920	0.365	273
	HD2	19546	0.5522	10.499	6.918	0.368	237
	HE1	21544	0.08	11.8	6.690	0.301	196
	HE2	18632	0.43	11.7	6.692	0.311	174
	HH	524	-0.788	31	9.021	2.094	5
	C	29117	2.200	184.78	175.407	4.226	23
	CA	40230	2.200	357.681	58.124	2.956	31
	CB	37085	18.38	338.686	39.264	2.935	62
	CD1	14061	19.40	141.572	132.394	5.136	72
	CD2	9634	3.492	139.7599743	132.408	5.073	56
	CE1	13817	40.435	182.764	117.743	3.943	114
	CE2	9536	34.1221	154.10	117.795	3.150	74
	CG	507	7.113	175.115	128.312	12.077	7
	CZ	373	6.839	165.718	156.018	12.096	3
	N	45294	0.2	818	120.641	10.546	40
VAL	H	101427	-0.41	15.050	8.266	0.671	474
	H1	2	8.025	8.194	8.110	0.120
	HA	62210	-2.83	54.971	4.166	0.618	142
	HB	57629	-27.480	31.75	1.980	0.433	458
	MG1	59509	-27.2	24.20	0.817	0.330	664
	MG2	58487	-27.2	56.56	0.801	0.412	348
	C	65275	1	205.699	175.640	3.184	36
	CA	89327	-17.046	362.057	62.481	3.115	120
	CB	82407	15.597025	331.747	32.693	2.187	170
	CG1	53558	-7.4	321.185	21.518	2.294	100
	CG2	51712	-5.648	320.420	21.340	2.391	99
	N	98638	0.2	529	121.163	6.836	115