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	114699	-0.914	131.25	8.196	0.873	153
	H1	1	7.401	7.401	7.401
	HA	69107	-2.52	17.870	4.244	0.438	1352
	HN	1	8.32	8.32	8.320
	MB	67384	-14.040	11.3746	1.352	0.277	1214
	C	74153	0.037	187.2	177.742	3.423	49
	CA	100492	17.007	354.698	53.130	2.594	101
	CB	95632	-40.993	318.868	19.024	2.814	222
	N	110639	0.049	766	123.402	5.571	129
ARG	H	74806	0.011	178	8.239	0.966	57
	HA	46862	1.212	18.431	4.288	0.469	536
	HB2	42233	-4.78	27.530	1.789	0.314	525
	HB3	39826	-2.880	27.530	1.759	0.317	581
	HD2	36919	-6.44	5.0	3.107	0.262	740
	HD3	33610	-0.690	44.092	3.094	0.359	402
	HE	12427	1.150	116.661	7.438	2.668	7
	HG2	37560	-1.45	4.2	1.558	0.282	691
	HG3	34812	-1.298	5.47	1.541	0.297	728
	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	45841	0.174	184.96	176.425	3.114	14
	CA	64314	8.369	358.124	56.755	3.125	67
	CB	59587	15.013	329.120	30.666	2.367	182
	CD	32398	18.9350	342.642	43.197	2.745	48
	CG	32213	0.000	328.290	27.244	2.859	60
	CZ	917	43.199	184.497	160.090	6.858	11
	N	70383	0.125	433.808	120.871	4.500	124
	NE	7703	-23.150	166.804	89.833	13.472	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	61750	0.008	118.641	8.351	1.849	31
	HA	38505	0.896	18.628	4.660	0.367	498
	HB2	35926	-0.827	16.333	2.798	0.340	544
	HB3	34655	-0.948	5.958	2.742	0.357	578
	HD21	26573	0.687	111.320	7.334	0.816	55
	HD22	26234	0.905	111.320	7.145	0.832	118
	C	38733	0.114	187.551	175.206	3.287	21
	CA	54146	2.200	354.022	53.515	3.212	39
	CB	51103	1.9620	342.798	38.702	3.263	55
	CG	3145	0.000	185.503	176.257	8.534	12
	N	58745	0.041	426.314	118.941	5.166	47
	ND2	23018	21.038	1114.29	112.873	11.906	12
ASP	H	88654	-0.35	25.876	8.295	0.578	769
	H1	1	8.133	8.133	8.133
	HA	53930	-3.75	8.66	4.582	0.323	790
	HB2	49984	-5.2	37.4	2.715	0.485	112
	HB3	47872	-1.46	37.2	2.666	0.493	130
	HD2	25	0.968	12.30	5.578	3.059
	C	56533	0.106	184.14	176.354	3.332	28
	CA	77558	5.630	354.531	54.661	2.571	89
	CB	73160	9.7	341.273	40.878	2.382	194
	CG	1225	2.637	188.215	177.386	17.379	15
	N	85756	0.061	428.093	120.732	4.436	140
CYS	H	29251	3.723	12.660	8.371	0.692	174
	HA	22306	-9.858	43.5	4.678	0.930	77
	HB2	21389	-39.82	363.580	3.111	5.942	46
	HB3	20823	-44.2	363.580	3.037	5.391	43
	HG	309	-1.830	10.700	2.055	1.385	6
	C	14210	1.000	187.591	174.723	3.243	10
	CA	21535	30.6688	90.374	57.960	3.493	24
	CB	20444	17.850	111.008	33.466	6.664	21
	N	23898	-147	628	120.333	16.311	82
GLN	H	65664	0.000	122.824	8.242	1.791	24
	HA	38984	0.000	29.948	4.265	0.470	388
	HB2	35124	-1.514	16.302	2.042	0.283	431
	HB3	33331	-1.4980	20.9	2.014	0.318	405
	HE21	24420	-3.41	23.893	7.220	0.497	207
	HE22	24127	0.000	113.695	7.038	0.842	41
	HG2	32597	-1.76	33.5990	2.313	0.327	393
	HG3	30180	-1.395	34.946	2.294	0.351	441
	C	41746	0.069	1755.998	176.304	8.426	16
	CA	57250	1.733	356.830	56.516	2.501	55
	CB	53188	1.843	328.286	29.172	2.365	177
	CD	3127	6.789	190.624	179.338	6.997	7
	CG	29555	0.000	333.032	33.798	2.410	50
	N	63476	0.000	418.059	120.045	4.309	125
	NE2	22001	33.9	412.160	111.880	2.888	77
GLU	H	114664	0.008	123.2260	8.330	0.782	297
	HA	70339	0.433	17.906	4.239	0.412	1256
	HB2	63196	-1.470	16.020	2.018	0.227	817
	HB3	59323	-1.633	15.986	1.995	0.233	781
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	57961	-0.674	4.69	2.264	0.218	973
	HG3	53895	-0.10	4.69	2.246	0.221	873
	C	74149	0.074	184.71	176.832	3.926	46
	CA	100109	1.056	360.826	57.302	3.047	87
	CB	93220	9.08	330.834	29.987	2.894	150
	CD	1308	0.000	198.609	181.314	13.112	8
	CG	52830	6.16	337.230	36.133	2.778	71
	N	111215	0.044	422.043	120.767	4.410	156
GLY	H	113713	-15.3	121.881	8.327	0.847	533
	H1	2	8.373	8.677	8.525	0.215
	HA2	67793	-3.4	8.64	3.958	0.396	1111
	HA3	64222	-3.936	43.9930	3.890	0.429	925
	C	71914	1.000	189.533	173.834	3.438	70
	CA	99922	2.200	344.994	45.360	2.044	196
	N	108617	0.2	791	109.637	6.348	316
HIS	H	31469	-0.3	177.991	8.258	1.196	45
	H2	1	7.839	7.839	7.839
	HA	20261	0.676	11.38	4.614	0.548	253
	HB2	18800	-2.168	45.897	3.150	1.051	134
	HB3	18212	-6.2	38.5	3.093	1.024	141
	HD1	1171	-15	86.5	9.767	8.035	29
	HD2	13017	-25.85	67.8	7.132	3.087	90
	HE1	10145	-26.6	134.811	7.842	2.414	90
	HE2	445	-15	76.4	10.973	7.413	11
	C	19368	1.000	184.204	175.126	4.407	16
	CA	27720	11.40	355.084	56.476	3.200	69
	CB	25877	13.496	329.046	30.318	2.982	84
	CD2	8607	7.19	159.946	119.927	5.408	59
	CE1	6713	8.198	166.282	137.263	5.416	62
	CG	350	18.669	139.83	131.563	8.510	3
	N	29803	0.2	427.146	119.703	5.011	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	77010	0.008	11.871	8.255	0.685	410
	HA	47382	-9.0	173.538	4.164	0.959	7
	HB	44342	-2.442	38.700	1.784	0.386	260
	HG12	39998	-10.1	5.56	1.263	0.445	320
	HG13	38454	-10.1	9.71	1.196	0.475	292
	MD	46324	-4.15	13.891	0.674	0.323	748
	MG	42475	-3.919	6.23	0.770	0.301	686
	C	49039	0	187.551	175.834	4.193	32
	CA	67688	20.877	362.184	61.627	3.222	69
	CB	62625	-34.477	339.785	38.557	2.756	122
	CD1	42541	1.358	314.600	13.478	3.234	119
	CG1	36563	8.0	329.288	27.758	3.159	179
	CG2	38980	0.79	317.615	17.591	3.076	133
	N	74504	0.0000	531	121.436	5.811	148
LEU	H	128484	-0.3	119.596	8.217	0.716	434
	H1	6	7.340	8.484	8.204	0.446
	HA	78158	0.000	119.411	4.300	0.624	94
	HB2	71342	-1.825	15.747	1.606	0.366	856
	HB3	68294	-1.825	1579.0	1.548	6.048	1
	HG	62401	-2.08	26.85	1.503	0.363	676
	HN	2	7.62	7.76	7.690	0.099
	MD1	74477	-3.42	30.176	0.746	0.337	1093
	MD2	71704	-3.42	24.59	0.729	0.389	665
	C	81906	0.071	189.78	177.010	3.398	32
	CA	112600	1.056	158.320	55.643	2.200	225
	CB	104337	7.439	93.180	42.209	1.985	735
	CD1	65907	0.438	120.700	24.644	1.990	251
	CD2	62916	0.280	116.300	24.128	2.061	189
	CG	55739	0.000	75.280	26.802	1.451	433
	N	123746	0.044	627	121.963	7.199	136
LYS	H	108140	0.002	123.7085	8.189	1.473	36
	HA	67907	-0.118	33.308	4.256	0.463	645
	HB2	60701	-1.416	10.94	1.775	0.263	991
	HB3	57034	-3.038	9.43	1.748	0.278	952
	HD2	48391	-1.6800	119.620	1.607	0.607	41
	HD3	43466	-2.02	29.047	1.597	0.269	640
	HE2	47629	-0.493	42.02	2.911	0.279	572
	HE3	42016	-0.046	7.344	2.904	0.220	891
	HG2	54590	-1.654	8.362	1.364	0.270	1094
	HG3	50397	-1.83	5.575	1.350	0.278	1053
	HZ	5	7.666	7.989	7.826	0.158
	C	66182	0.112	996.253	176.623	5.157	39
	CA	91748	1.155	359.222	56.932	3.003	81
	CB	85237	-26.686	332.988	32.763	2.715	129
	CD	44751	0.0000	329.284	28.992	2.493	89
	CE	43042	-0.130	342.334	41.920	2.862	77
	CG	47692	0.0000	325.487	24.945	2.935	102
	N	102155	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	30289	-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	19266	-0.93	313.565	4.409	2.278	1
	HB2	17170	-27.312	33.750	2.025	0.556	97
	HB3	16123	-27.312	12.94	1.996	0.501	125
	HG2	15699	-33.86	32.7	2.381	1.374	51
	HG3	14825	-33.86	31.7	2.357	1.479	49
	ME	12532	-24.86	10.2000	1.788	1.442	90
	C	20118	2.200	185.212	176.196	3.128	7
	CA	28212	25.7283	85.327	56.112	2.267	68
	CB	25936	0.2	332.173	32.954	3.008	60
	CE	11488	0.000	317.645	17.228	3.920	57
	CG	13767	2.30	332.686	32.060	3.046	33
	N	29589	0.000	428.252	120.154	4.871	51
PHE	H	54835	-0.5	12.357	8.329	0.726	365
	HA	33510	1.33	59.70	4.613	0.709	31
	HB2	31144	-0.463	17.145	2.993	0.385	398
	HB3	30335	-0.212	12.72	2.935	0.396	443
	HD1	25638	0.603	12.154	7.038	0.392	258
	HD2	21804	0.603	12.154	7.040	0.402	213
	HE1	22282	-2.838	14.080	7.063	0.441	186
	HE2	19169	0	12.9	7.063	0.435	174
	HZ	15505	-7.14	43.623	6.994	0.694	125
	C	34415	0.088	184.929	175.442	2.853	15
	CA	47624	4.917	363.618	58.094	3.578	46
	CB	44466	2.161	341.700	39.900	3.331	59
	CD1	15586	7.160	148.7280	131.210	5.672	73
	CD2	10954	7.160	140.309	131.351	4.321	37
	CE1	13498	0.000	149.609	130.349	5.652	65
	CE2	9489	7.307	149.609	130.545	4.036	39
	CG	555	0.0000	156.3	137.197	11.760	5
	CZ	10028	7.351	165.611	129.037	4.096	37
	N	52430	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	38630	0.636	135.80	4.386	0.757	55
	HB2	35487	-1.501	16.256	2.069	0.375	596
	HB3	34421	-3.48	6.10	1.996	0.379	635
	HD2	32521	-6.56	7.67	3.637	0.437	489
	HD3	31370	-6.56	8.353	3.603	0.457	587
	HG2	31624	-2.35	7.395	1.917	0.339	763
	HG3	29371	-1.520	4.92	1.896	0.348	710
	C	38336	0	183.517	176.668	3.886	31
	CA	53473	0	363.087	63.315	3.288	108
	CB	49497	0	333.586	31.871	2.850	83
	CD	29220	1.155	350.648	50.338	3.001	66
	CG	29274	2.436	327.402	27.265	3.577	48
	N	3543	0.140	430	134.921	19.497	39
SER	H	96633	-15.3	116.95709	8.276	0.682	429
	H1	1	7.930	7.930	7.930
	HA	58731	1.277	58.739	4.474	0.463	561
	HB2	53417	0.61	9.182	3.867	0.274	838
	HB3	49496	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	62130	0.000	197.1	174.548	3.490	47
	CA	86414	4.331	656.505	58.662	3.319	64
	CB	79811	-939.2800	365.087	63.723	4.424	192
	N	93021	0.000	416.964	116.325	4.043	336
THR	H	84092	0.0000	21.7	8.226	0.629	709
	H1	1	8.810	8.810	8.810
	HA	51295	0.87	7.468	4.449	0.475	305
	HB	46674	0.087	71.587	4.168	0.621	101
	HG1	1933	-1.783	11.01	5.124	1.461	26
	MG	47057	-12.1	16.3	1.138	0.271	622
	C	52955	4.780	185.918	174.455	3.770	39
	CA	73587	0.971	92.659	62.191	2.701	139
	CB	67852	-939.2800	629.206	69.611	5.037	171
	CG2	40901	7.177	175.6	21.582	1.820	133
	N	81002	0.0	402	115.390	6.013	94
TRP	H	18220	3.421	17.315	8.262	0.783	114
	HA	11354	2.043	172.573	4.689	1.663	2
	HB2	10684	0.42	5.35	3.175	0.346	162
	HB3	10376	-0.3776	7.972	3.115	0.372	155
	HD1	9379	1.880	10.75	7.127	0.360	150
	HE1	10839	-1.279	131.711	10.099	1.351	54
	HE3	8087	1.85	12.233	7.301	0.514	152
	HH2	8032	2.84	10.900	6.960	0.443	134
	HZ2	8739	2.63	10.81	7.270	0.401	127
	HZ3	7803	0.76	8.898	6.857	0.458	100
	C	10913	2.500	184.30	176.039	5.407	12
	CA	15233	2.966	362.099	57.722	4.401	16
	CB	14027	1.6	328.795	30.028	4.353	23
	CD1	6015	30.236	183.141	126.338	4.252	26
	CD2	212	1.578	155.174	126.836	14.281	3
	CE2	287	56.4176	177.710	137.306	9.236	6
	CE3	5007	-10.872	174.807	120.203	5.269	30
	CG	298	4.174	129.700	110.326	8.531	4
	CH2	5300	-6.333	160.818	123.551	4.822	25
	CZ2	5724	7.107	159.041	114.087	4.376	33
	CZ3	5035	-8.702	161.540	121.174	4.495	23
	N	16863	6.712	423.160	121.631	5.804	20
	NE1	8937	0.53	435.960	129.284	5.830	38
TYR	H	47911	0.02	117.5936	8.280	0.884	77
	H1	1	8.359	8.359	8.359
	HA	28887	0.442	7.160	4.606	0.557	241
	HB2	26739	-21.230	23.28	2.897	0.453	231
	HB3	26043	-21.230	23.28	2.835	0.470	276
	HD1	22756	0.190	10.5	6.920	0.365	273
	HD2	19549	0.5522	10.499	6.918	0.368	237
	HE1	21547	0.08	11.8	6.690	0.301	196
	HE2	18635	0.43	11.7	6.692	0.311	174
	HH	524	-0.788	31	9.021	2.094	5
	C	29119	2.200	184.78	175.407	4.226	23
	CA	40234	2.200	357.681	58.124	2.956	31
	CB	37089	18.38	338.686	39.264	2.935	62
	CD1	14064	19.40	141.572	132.394	5.136	72
	CD2	9636	3.492	139.7599743	132.408	5.073	56
	CE1	13819	40.435	182.764	117.743	3.943	114
	CE2	9539	34.1221	154.10	117.795	3.149	74
	CG	507	7.113	175.115	128.312	12.077	7
	CZ	373	6.839	165.718	156.018	12.096	3
	N	45298	0.2	818	120.641	10.546	40
VAL	H	101437	-0.41	15.050	8.266	0.671	475
	H1	2	8.025	8.194	8.110	0.120
	HA	62220	-2.83	54.971	4.166	0.618	142
	HB	57639	-27.480	31.75	1.980	0.433	458
	MG1	59519	-27.2	24.20	0.817	0.330	664
	MG2	58497	-27.2	56.56	0.801	0.412	349
	C	65281	1	205.699	175.640	3.184	36
	CA	89337	-17.046	362.057	62.481	3.115	120
	CB	82415	15.597025	331.747	32.693	2.187	170
	CG1	53567	-7.4	321.185	21.518	2.294	100
	CG2	51721	-5.648	320.420	21.340	2.391	99
	N	98648	0.2	529	121.163	6.836	115