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	112666	-0.914	131.25	8.197	0.878	150
	H1	1	7.401	7.401	7.401
	HA	68317	-2.52	17.870	4.243	0.439	1331
	HN	1	8.32	8.32	8.320
	MB	66631	-14.040	11.3746	1.352	0.278	1187
	C	72903	0.037	187.2	177.742	3.443	48
	CA	98968	17.007	354.698	53.132	2.603	98
	CB	94145	-40.993	318.868	19.023	2.828	221
	N	108529	0.049	766	123.395	5.601	126
ARG	H	73646	0.011	178	8.240	0.971	54
	HA	46423	1.212	12.57	4.287	0.464	572
	HB2	41842	-4.78	27.530	1.789	0.306	551
	HB3	39473	-2.880	27.530	1.759	0.318	572
	HD2	36608	-6.44	5.0	3.107	0.263	723
	HD3	33313	-0.690	44.092	3.094	0.360	399
	HE	12331	1.150	116.661	7.440	2.677	7
	HG2	37248	-1.45	4.2	1.558	0.283	681
	HG3	34505	-1.298	5.47	1.540	0.297	722
	HH11	1021	4.41	11.7	6.930	0.566	24
	HH12	781	4.41	10.727	6.878	0.533	18
	HH21	876	1.233	11.352	6.824	0.641	19
	HH22	722	1.233	60.1410	6.902	2.082	1
	C	45196	0.174	184.96	176.423	3.128	14
	CA	63467	8.369	358.124	56.755	3.136	66
	CB	58775	15.013	329.120	30.664	2.374	175
	CD	32054	18.9350	342.642	43.197	2.758	48
	CG	31873	0.000	328.290	27.243	2.870	58
	CZ	901	43.199	184.497	160.096	6.915	9
	N	69211	0.125	433.808	120.871	4.520	123
	NE	7624	-23.150	166.804	89.855	13.455	62
	NH1	307	6.450	124.7890	78.836	13.509	6
	NH2	265	66.2	128.470	78.707	13.948	7
ASN	H	60675	0.008	118.641	8.353	1.864	31
	HA	38113	0.896	7.110	4.660	0.360	521
	HB2	35563	-0.827	8.883	2.798	0.333	578
	HB3	34309	-0.948	5.958	2.742	0.356	576
	HD21	26376	0.687	111.320	7.334	0.818	53
	HD22	26039	0.905	111.320	7.145	0.834	118
	C	38087	0.114	187.551	175.208	3.308	21
	CA	53308	2.200	354.022	53.517	3.229	38
	CB	50318	1.9620	342.798	38.704	3.282	55
	CG	3095	0.000	185.503	176.248	8.600	12
	N	57638	0.041	426.314	118.945	5.194	46
	ND2	22841	21.038	1114.29	112.875	11.950	12
ASP	H	87210	-0.35	25.876	8.295	0.579	747
	H1	1	8.133	8.133	8.133
	HA	53399	-3.75	8.66	4.582	0.323	788
	HB2	49515	-5.2	37.4	2.715	0.487	108
	HB3	47437	-1.46	37.2	2.666	0.494	129
	HD2	23	0.968	12.30	5.509	3.163
	C	55662	0.106	184.14	176.354	3.351	28
	CA	76495	5.630	354.531	54.664	2.578	87
	CB	72167	9.7	341.273	40.879	2.391	191
	CG	1190	2.637	188.215	177.331	17.627	15
	N	84287	0.061	428.093	120.727	4.449	133
CYS	H	28923	3.723	12.660	8.372	0.693	167
	HA	22089	-9.858	43.5	4.677	0.932	75
	HB2	21181	-39.82	363.580	3.112	5.971	46
	HB3	20618	-44.2	363.580	3.038	5.417	43
	HG	306	-1.830	10.700	2.050	1.387	6
	C	14025	1.000	187.591	174.723	3.256	10
	CA	21266	30.6688	90.374	57.969	3.489	24
	CB	20184	17.850	111.008	33.453	6.662	21
	N	23582	-147	628	120.341	16.413	82
GLN	H	64498	0.000	122.824	8.243	1.806	24
	HA	38589	0.000	29.948	4.264	0.466	401
	HB2	34783	-1.514	10.461	2.042	0.273	470
	HB3	33014	-1.4980	20.9	2.014	0.318	397
	HE21	24254	-3.41	23.893	7.220	0.498	205
	HE22	23961	0.000	113.695	7.038	0.844	41
	HG2	32310	-1.76	33.5990	2.313	0.327	391
	HG3	29902	-1.395	34.946	2.294	0.352	432
	C	41127	0.069	1755.998	176.306	8.486	16
	CA	56476	1.733	356.830	56.519	2.507	55
	CB	52460	1.843	328.286	29.172	2.372	175
	CD	3093	6.789	190.624	179.338	7.034	7
	CG	29265	0.000	333.032	33.799	2.419	47
	N	62320	0.000	418.059	120.039	4.327	122
	NE2	21839	33.9	412.160	111.879	2.887	73
GLU	H	112642	0.008	123.2260	8.331	0.786	290
	HA	69587	0.433	8.02	4.239	0.409	1283
	HB2	62575	-1.470	4.82	2.017	0.220	896
	HB3	58760	-1.633	8.095	1.995	0.226	845
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	57455	-0.674	4.69	2.264	0.219	955
	HG3	53406	-0.10	4.69	2.246	0.221	867
	C	72921	0.074	184.71	176.830	3.952	46
	CA	98637	1.056	360.826	57.303	3.061	87
	CB	91866	9.08	330.834	29.987	2.908	147
	CD	1264	0.000	198.609	181.279	13.332	8
	CG	52272	6.16	337.230	36.135	2.790	71
	N	109166	0.044	422.043	120.763	4.432	151
GLY	H	111786	-15.3	121.881	8.327	0.851	517
	H1	2	8.373	8.677	8.525	0.215
	HA2	67020	-3.4	8.64	3.958	0.397	1095
	HA3	63512	-3.936	43.9930	3.890	0.429	915
	C	70629	1.000	189.533	173.831	3.460	68
	CA	98368	2.200	344.994	45.360	2.055	194
	N	106623	0.2	791	109.636	6.387	306
HIS	H	31022	-0.3	177.991	8.258	1.202	43
	H2	1	7.839	7.839	7.839
	HA	20065	0.676	11.38	4.614	0.549	249
	HB2	18617	-2.168	45.897	3.151	1.056	134
	HB3	18035	-6.2	38.5	3.094	1.029	141
	HD1	1154	-15	86.5	9.790	8.090	29
	HD2	12921	-25.85	67.8	7.133	3.098	90
	HE1	10081	-26.6	134.811	7.841	2.422	90
	HE2	442	-15	76.4	10.975	7.438	11
	C	19071	1.000	184.204	175.128	4.435	16
	CA	27347	11.40	355.084	56.482	3.211	68
	CB	25524	13.496	329.046	30.319	2.994	84
	CD2	8522	7.19	159.946	119.927	5.432	59
	CE1	6658	8.198	166.282	137.262	5.437	62
	CG	340	18.669	139.83	131.561	8.626	3
	N	29355	0.2	427.146	119.696	5.022	49
	ND1	926	31.026	261.013	189.762	34.404	2
	NE2	824	17.0	257.572	180.699	19.939	21
ILE	H	75788	0.008	11.871	8.256	0.686	407
	HA	46896	-9.0	173.538	4.163	0.962	7
	HB	43897	-2.442	38.700	1.785	0.387	255
	HG12	39643	-10.1	5.56	1.263	0.445	314
	HG13	38102	-10.1	9.71	1.196	0.476	287
	MD	45847	-4.15	13.891	0.674	0.324	738
	MG	42077	-3.919	6.23	0.769	0.301	681
	C	48257	0	187.551	175.832	4.220	32
	CA	66726	20.877	362.184	61.627	3.231	69
	CB	61727	-34.477	339.785	38.553	2.764	120
	CD1	42035	1.358	314.600	13.478	3.249	118
	CG1	36139	8.0	329.288	27.760	3.172	177
	CG2	38531	0.79	317.615	17.591	3.091	132
	N	73259	0.0000	531	121.430	5.824	144
LEU	H	126660	-0.3	119.596	8.218	0.718	429
	H1	6	7.340	8.484	8.204	0.446
	HA	77471	0.000	119.411	4.300	0.622	93
	HB2	70743	-1.825	8.02	1.606	0.358	919
	HB3	67734	-1.825	1579.0	1.548	6.073	1
	HG	61921	-2.08	26.85	1.503	0.364	668
	HN	2	7.62	7.76	7.690	0.099
	MD1	73835	-3.42	30.176	0.747	0.337	1082
	MD2	71132	-3.42	24.59	0.729	0.390	649
	C	80805	0.071	189.78	177.010	3.415	32
	CA	111236	1.056	158.320	55.643	2.202	223
	CB	103056	7.439	93.180	42.209	1.987	723
	CD1	65239	0.438	120.700	24.644	1.993	248
	CD2	62336	0.280	116.300	24.128	2.064	188
	CG	55183	0.000	75.280	26.802	1.455	426
	N	121875	0.044	627	121.962	7.211	126
LYS	H	106393	0.002	123.7085	8.190	1.483	35
	HA	67160	-0.118	33.308	4.256	0.463	637
	HB2	60116	-1.416	10.94	1.775	0.263	980
	HB3	56495	-3.038	9.43	1.748	0.279	936
	HD2	47981	-1.6800	119.620	1.607	0.609	41
	HD3	43065	-2.02	29.047	1.597	0.269	635
	HE2	47250	-0.493	42.02	2.911	0.280	566
	HE3	41638	-0.046	7.344	2.904	0.220	889
	HG2	54104	-1.654	8.362	1.363	0.270	1087
	HG3	49936	-1.83	5.575	1.350	0.279	1038
	HZ	5	7.666	7.989	7.826	0.158
	C	65033	0.112	996.253	176.621	5.197	39
	CA	90352	1.155	359.222	56.935	3.015	80
	CB	83967	-26.686	332.988	32.762	2.728	127
	CD	44248	0.0000	329.284	28.992	2.505	88
	CE	42580	-0.130	342.334	41.921	2.874	75
	CG	47143	0.0000	325.487	24.946	2.950	102
	N	100337	0.041	427.245	121.069	4.699	160
	NZ	367	1.950	177.2	50.894	33.149	3
	QZ	1863	-10.9	10.506	7.358	1.001	48
MET	H	29843	-0.21	177	8.258	1.147	24
	H1	1	8.237	8.237	8.237
	H2	1	8.279	8.279	8.279
	HA	19102	-0.93	313.565	4.409	2.287	1
	HB2	17028	-27.312	33.750	2.025	0.557	97
	HB3	15989	-27.312	12.94	1.996	0.502	123
	HG2	15580	-33.86	32.7	2.381	1.379	51
	HG3	14707	-33.86	31.7	2.357	1.485	49
	ME	12428	-24.86	10.2000	1.788	1.448	89
	C	19855	2.200	185.212	176.193	3.140	7
	CA	27887	25.7283	85.327	56.112	2.266	67
	CB	25635	0.2	332.173	32.954	3.016	59
	CE	11385	0.000	317.645	17.228	3.933	56
	CG	13643	2.30	332.686	32.061	3.056	33
	N	29130	0.000	428.252	120.152	4.893	50
PHE	H	53951	-0.5	12.357	8.331	0.727	352
	HA	33198	1.33	59.70	4.612	0.706	31
	HB2	30860	-0.463	7.979	2.993	0.378	415
	HB3	30056	-0.212	12.72	2.935	0.396	439
	HD1	25503	0.603	12.154	7.038	0.392	257
	HD2	21677	0.603	12.154	7.040	0.403	212
	HE1	22170	-2.838	14.080	7.063	0.441	186
	HE2	19063	0	12.9	7.063	0.436	172
	HZ	15420	-7.14	43.623	6.994	0.696	124
	C	33935	0.088	184.929	175.441	2.863	15
	CA	47009	4.917	363.618	58.092	3.590	46
	CB	43885	2.161	341.700	39.901	3.346	58
	CD1	15484	7.160	148.7280	131.206	5.690	73
	CD2	10868	7.160	140.309	131.347	4.337	37
	CE1	13417	0.000	149.609	130.346	5.668	64
	CE2	9415	7.307	149.609	130.543	4.051	37
	CG	540	0.0000	156.3	137.195	11.911	5
	CZ	9958	7.351	165.611	129.033	4.109	37
	N	51536	0.067	422.843	120.401	5.403	76
PRO	H	19	7.264	9.521	8.511	0.546
	H2	5	8.070	9.673	8.756	0.710
	HA	38260	0.636	135.80	4.385	0.757	53
	HB2	35158	-1.501	5.63	2.068	0.368	622
	HB3	34097	-3.48	6.10	1.997	0.379	629
	HD2	32263	-6.56	7.67	3.637	0.438	480
	HD3	31113	-6.56	8.353	3.603	0.458	576
	HG2	31376	-2.35	7.395	1.917	0.339	760
	HG3	29131	-1.520	4.92	1.896	0.348	704
	C	37654	0	183.517	176.669	3.917	31
	CA	52595	0	363.087	63.319	3.303	101
	CB	48687	0	333.586	31.871	2.867	82
	CD	28908	1.155	350.648	50.337	3.016	66
	CG	28951	2.436	327.402	27.266	3.595	48
	N	3375	0.140	430	134.837	19.958	39
SER	H	95032	-15.3	116.95709	8.277	0.685	417
	H1	1	7.930	7.930	7.930
	HA	58175	1.277	58.739	4.474	0.464	556
	HB2	52914	0.61	9.182	3.867	0.274	834
	HB3	49024	0.61	41.7	3.844	0.333	583
	HG	1193	0.13	11.36	5.349	1.241	24
	HN	1	7.91	7.91	7.910
	C	61166	0.000	197.1	174.547	3.510	46
	CA	85161	4.331	656.505	58.664	3.335	63
	CB	78607	-939.2800	365.087	63.722	4.454	190
	N	91382	0.000	416.964	116.320	4.059	328
THR	H	82753	0.0000	21.7	8.226	0.630	697
	H1	1	8.810	8.810	8.810
	HA	50723	0.87	7.468	4.449	0.475	301
	HB	46166	0.087	71.587	4.168	0.624	100
	HG1	1918	-1.783	11.01	5.133	1.456	27
	MG	46558	-12.1	16.3	1.138	0.271	611
	C	52119	4.780	185.918	174.453	3.795	39
	CA	72544	0.971	92.659	62.192	2.705	139
	CB	66891	-939.2800	629.206	69.607	5.070	171
	CG2	40423	7.177	175.6	21.581	1.828	131
	N	79625	0.0	402	115.383	6.022	90
TRP	H	17987	3.421	17.315	8.264	0.783	113
	HA	11243	2.043	172.573	4.688	1.671	2
	HB2	10581	0.42	5.35	3.175	0.346	161
	HB3	10275	-0.3776	7.972	3.115	0.372	155
	HD1	9311	1.880	10.75	7.127	0.361	146
	HE1	10741	-1.279	131.711	10.099	1.355	54
	HE3	8051	1.85	12.233	7.301	0.515	152
	HH2	7997	2.84	10.900	6.960	0.443	134
	HZ2	8696	2.63	10.81	7.270	0.401	126
	HZ3	7767	0.76	8.898	6.857	0.459	99
	C	10761	2.500	184.30	176.040	5.441	12
	CA	15043	2.966	362.099	57.726	4.421	16
	CB	13841	1.6	328.795	30.031	4.376	23
	CD1	5975	30.236	183.141	126.333	4.264	26
	CD2	207	1.578	155.174	126.773	14.443	3
	CE2	280	56.4176	177.710	137.362	9.251	6
	CE3	4985	-10.872	174.807	120.202	5.280	30
	CG	293	4.174	129.700	110.291	8.597	4
	CH2	5274	-6.333	160.818	123.555	4.829	25
	CZ2	5692	7.107	159.041	114.081	4.383	33
	CZ3	5013	-8.702	161.540	121.172	4.503	23
	N	16633	6.712	423.160	121.632	5.827	20
	NE1	8844	0.53	435.960	129.280	5.857	38
TYR	H	47178	0.02	117.5936	8.283	0.887	75
	H1	1	8.359	8.359	8.359
	HA	28553	0.442	7.160	4.606	0.558	236
	HB2	26454	-21.230	23.28	2.898	0.454	229
	HB3	25779	-21.230	23.28	2.835	0.471	273
	HD1	22602	0.190	10.5	6.920	0.365	271
	HD2	19418	0.5522	10.499	6.918	0.368	236
	HE1	21397	0.08	11.8	6.690	0.301	195
	HE2	18502	0.43	11.7	6.692	0.311	174
	HH	518	-0.788	31	9.008	2.099	5
	C	28626	2.200	184.78	175.406	4.255	23
	CA	39618	2.200	357.681	58.126	2.967	30
	CB	36526	18.38	338.686	39.268	2.947	62
	CD1	13946	19.40	141.572	132.390	5.157	72
	CD2	9554	3.492	139.7599743	132.405	5.093	56
	CE1	13701	40.435	182.764	117.741	3.959	114
	CE2	9453	34.1221	154.10	117.791	3.163	74
	CG	496	7.113	175.115	128.256	12.198	7
	CZ	365	6.839	165.718	155.996	12.227	3
	N	44548	0.2	818	120.647	10.622	40
VAL	H	100003	-0.41	15.050	8.267	0.672	467
	H1	2	8.025	8.194	8.110	0.120
	HA	61591	-2.83	54.971	4.165	0.619	141
	HB	57100	-27.480	31.75	1.980	0.434	453
	MG1	58948	-27.2	24.20	0.817	0.331	659
	MG2	57952	-27.2	56.56	0.801	0.414	342
	C	64226	1	205.699	175.639	3.203	36
	CA	88055	-17.046	362.057	62.483	3.122	119
	CB	81261	15.597025	331.747	32.689	2.189	167
	CG1	52962	-7.4	321.185	21.518	2.302	100
	CG2	51158	-5.648	320.420	21.340	2.400	99
	N	97131	0.2	529	121.155	6.847	110