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	113054	-0.914	131.25	8.196	0.877	150
	H1	1	7.401	7.401	7.401
	HA	68412	-2.52	17.870	4.243	0.439	1334
	HN	1	8.32	8.32	8.320
	MB	66704	-14.040	11.3746	1.352	0.278	1188
	C	73074	0.037	187.2	177.742	3.440	48
	CA	99203	17.007	354.698	53.132	2.602	98
	CB	94363	-40.993	318.868	19.024	2.825	221
	N	108934	0.049	766	123.398	5.593	126
ARG	H	74066	0.011	178	8.239	0.969	56
	HA	46512	1.212	12.57	4.287	0.464	572
	HB2	41915	-4.78	27.530	1.789	0.306	551
	HB3	39528	-2.880	27.530	1.760	0.317	577
	HD2	36652	-6.44	5.0	3.107	0.263	723
	HD3	33348	-0.690	44.092	3.094	0.360	399
	HE	12334	1.150	116.661	7.440	2.677	7
	HG2	37290	-1.45	4.2	1.558	0.283	681
	HG3	34543	-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	45350	0.174	184.96	176.424	3.125	14
	CA	63672	8.369	358.124	56.755	3.132	66
	CB	58969	15.013	329.120	30.664	2.371	178
	CD	32105	18.9350	342.642	43.197	2.756	48
	CG	31923	0.000	328.290	27.243	2.868	58
	CZ	910	43.199	184.497	160.089	6.882	11
	N	69637	0.125	433.808	120.874	4.510	123
	NE	7627	-23.150	166.804	89.854	13.453	62
	NH1	308	6.450	124.7890	78.822	13.490	6
	NH2	265	66.2	128.470	78.707	13.948	7
ASN	H	60845	0.008	118.641	8.352	1.861	31
	HA	38159	0.896	7.110	4.660	0.360	521
	HB2	35603	-0.827	8.883	2.798	0.333	578
	HB3	34342	-0.948	5.958	2.742	0.356	576
	HD21	26389	0.687	111.320	7.334	0.818	53
	HD22	26050	0.905	111.320	7.145	0.834	118
	C	38179	0.114	187.551	175.208	3.305	21
	CA	53427	2.200	354.022	53.517	3.226	38
	CB	50425	1.9620	342.798	38.704	3.279	55
	CG	3106	0.000	185.503	176.248	8.585	12
	N	57820	0.041	426.314	118.943	5.189	47
	ND2	22854	21.038	1114.29	112.875	11.947	12
ASP	H	87551	-0.35	25.876	8.295	0.579	747
	H1	1	8.133	8.133	8.133
	HA	53487	-3.75	8.66	4.582	0.323	788
	HB2	49589	-5.2	37.4	2.715	0.486	110
	HB3	47504	-1.46	37.2	2.666	0.493	129
	HD2	23	0.968	12.30	5.509	3.163
	C	55826	0.106	184.14	176.355	3.347	28
	CA	76699	5.630	354.531	54.665	2.576	87
	CB	72364	9.7	341.273	40.879	2.388	191
	CG	1204	2.637	188.215	177.353	17.527	15
	N	84637	0.061	428.093	120.730	4.445	134
CYS	H	28966	3.723	12.660	8.372	0.693	167
	HA	22101	-9.858	43.5	4.677	0.932	75
	HB2	21191	-39.82	363.580	3.112	5.970	46
	HB3	20628	-44.2	363.580	3.038	5.416	43
	HG	306	-1.830	10.700	2.050	1.387	6
	C	14055	1.000	187.591	174.724	3.254	10
	CA	21302	30.6688	90.374	57.972	3.489	24
	CB	20220	17.850	111.008	33.446	6.662	21
	N	23626	-147	628	120.338	16.399	82
GLN	H	64753	0.000	122.824	8.243	1.802	24
	HA	38637	0.000	29.948	4.264	0.466	401
	HB2	34828	-1.514	10.461	2.042	0.273	471
	HB3	33056	-1.4980	20.9	2.014	0.318	397
	HE21	24272	-3.41	23.893	7.220	0.498	205
	HE22	23979	0.000	113.695	7.038	0.843	41
	HG2	32344	-1.76	33.5990	2.313	0.327	391
	HG3	29933	-1.395	34.946	2.294	0.351	437
	C	41213	0.069	1755.998	176.306	8.478	16
	CA	56591	1.733	356.830	56.518	2.506	55
	CB	52569	1.843	328.286	29.172	2.370	176
	CD	3097	6.789	190.624	179.336	7.030	7
	CG	29302	0.000	333.032	33.799	2.418	47
	N	62577	0.000	418.059	120.044	4.322	123
	NE2	21858	33.9	412.160	111.879	2.887	73
GLU	H	113156	0.008	123.2260	8.331	0.785	290
	HA	69700	0.433	8.02	4.239	0.409	1285
	HB2	62670	-1.470	4.82	2.017	0.220	896
	HB3	58839	-1.633	8.095	1.995	0.226	845
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	57515	-0.674	4.69	2.264	0.219	955
	HG3	53467	-0.10	4.69	2.246	0.221	867
	C	73096	0.074	184.71	176.830	3.948	46
	CA	98871	1.056	360.826	57.303	3.059	87
	CB	92088	9.08	330.834	29.988	2.905	149
	CD	1285	0.000	198.609	181.301	13.225	8
	CG	52350	6.16	337.230	36.135	2.788	71
	N	109692	0.044	422.043	120.767	4.425	153
GLY	H	112232	-15.3	121.881	8.327	0.850	521
	H1	2	8.373	8.677	8.525	0.215
	HA2	67148	-3.4	8.64	3.958	0.396	1104
	HA3	63613	-3.936	43.9930	3.890	0.429	915
	C	70857	1.000	189.533	173.831	3.456	68
	CA	98679	2.200	344.994	45.360	2.052	196
	N	107083	0.2	791	109.639	6.376	308
HIS	H	31103	-0.3	177.991	8.258	1.201	43
	H2	1	7.839	7.839	7.839
	HA	20086	0.676	11.38	4.614	0.549	249
	HB2	18635	-2.168	45.897	3.151	1.055	134
	HB3	18051	-6.2	38.5	3.094	1.028	141
	HD1	1156	-15	86.5	9.786	8.084	29
	HD2	12928	-25.85	67.8	7.133	3.098	90
	HE1	10087	-26.6	134.811	7.841	2.421	90
	HE2	442	-15	76.4	10.975	7.438	11
	C	19128	1.000	184.204	175.128	4.429	16
	CA	27426	11.40	355.084	56.482	3.208	68
	CB	25598	13.496	329.046	30.319	2.991	84
	CD2	8533	7.19	159.946	119.928	5.429	59
	CE1	6665	8.198	166.282	137.263	5.434	62
	CG	344	18.669	139.83	131.563	8.577	3
	N	29441	0.2	427.146	119.695	5.017	49
	ND1	926	31.026	261.013	189.762	34.404	2
	NE2	825	17.0	257.572	180.698	19.927	21
ILE	H	76057	0.008	11.871	8.256	0.686	408
	HA	46956	-9.0	173.538	4.163	0.962	7
	HB	43944	-2.442	38.700	1.785	0.387	255
	HG12	39668	-10.1	5.56	1.263	0.445	315
	HG13	38126	-10.1	9.71	1.196	0.476	287
	MD	45870	-4.15	13.891	0.674	0.324	738
	MG	42101	-3.919	6.23	0.770	0.301	682
	C	48390	0	187.551	175.832	4.215	32
	CA	66893	20.877	362.184	61.626	3.229	69
	CB	61881	-34.477	339.785	38.554	2.762	120
	CD1	42088	1.358	314.600	13.478	3.247	118
	CG1	36191	8.0	329.288	27.760	3.170	177
	CG2	38587	0.79	317.615	17.592	3.089	132
	N	73541	0.0000	531	121.433	5.817	145
LEU	H	127122	-0.3	119.596	8.218	0.717	431
	H1	6	7.340	8.484	8.204	0.446
	HA	77569	0.000	119.411	4.300	0.621	94
	HB2	70815	-1.825	8.02	1.606	0.358	919
	HB3	67800	-1.825	1579.0	1.548	6.070	1
	HG	61971	-2.08	26.85	1.503	0.364	668
	HN	2	7.62	7.76	7.690	0.099
	MD1	73881	-3.42	30.176	0.747	0.337	1082
	MD2	71180	-3.42	24.59	0.729	0.389	662
	C	80983	0.071	189.78	177.011	3.412	32
	CA	111462	1.056	158.320	55.643	2.201	223
	CB	103269	7.439	93.180	42.209	1.986	725
	CD1	65314	0.438	120.700	24.645	1.993	248
	CD2	62398	0.280	116.300	24.128	2.064	188
	CG	55267	0.000	75.280	26.802	1.454	428
	N	122345	0.044	627	121.962	7.200	126
LYS	H	106916	0.002	123.7085	8.189	1.480	35
	HA	67260	-0.118	33.308	4.256	0.463	637
	HB2	60170	-1.416	10.94	1.775	0.263	981
	HB3	56538	-3.038	9.43	1.748	0.279	937
	HD2	48013	-1.6800	119.620	1.607	0.609	41
	HD3	43093	-2.02	29.047	1.597	0.269	635
	HE2	47286	-0.493	42.02	2.911	0.280	566
	HE3	41659	-0.046	7.344	2.904	0.220	889
	HG2	54141	-1.654	8.362	1.363	0.270	1087
	HG3	49973	-1.83	5.575	1.350	0.279	1038
	HZ	5	7.666	7.989	7.826	0.158
	C	65248	0.112	996.253	176.622	5.190	39
	CA	90626	1.155	359.222	56.935	3.012	80
	CB	84226	-26.686	332.988	32.763	2.724	128
	CD	44299	0.0000	329.284	28.992	2.504	88
	CE	42624	-0.130	342.334	41.921	2.873	75
	CG	47198	0.0000	325.487	24.946	2.948	102
	N	100884	0.041	427.245	121.074	4.692	160
	NZ	369	1.950	177.2	50.813	33.077	3
	QZ	1863	-10.9	10.506	7.358	1.001	48
MET	H	29932	-0.21	177	8.258	1.146	24
	H1	1	8.237	8.237	8.237
	H2	1	8.279	8.279	8.279
	HA	19126	-0.93	313.565	4.409	2.286	1
	HB2	17049	-27.312	33.750	2.025	0.557	97
	HB3	16007	-27.312	12.94	1.996	0.502	123
	HG2	15590	-33.86	32.7	2.381	1.378	51
	HG3	14716	-33.86	31.7	2.357	1.484	49
	ME	12435	-24.86	10.2000	1.788	1.447	89
	C	19897	2.200	185.212	176.193	3.138	7
	CA	27938	25.7283	85.327	56.112	2.266	67
	CB	25682	0.2	332.173	32.955	3.014	60
	CE	11392	0.000	317.645	17.227	3.931	56
	CG	13657	2.30	332.686	32.061	3.055	33
	N	29223	0.000	428.252	120.155	4.888	50
PHE	H	54156	-0.5	12.357	8.331	0.726	358
	HA	33241	1.33	59.70	4.612	0.706	31
	HB2	30897	-0.463	7.979	2.993	0.378	415
	HB3	30091	-0.212	12.72	2.935	0.395	444
	HD1	25517	0.603	12.154	7.038	0.392	257
	HD2	21688	0.603	12.154	7.040	0.403	212
	HE1	22181	-2.838	14.080	7.063	0.441	186
	HE2	19073	0	12.9	7.063	0.435	174
	HZ	15426	-7.14	43.623	6.994	0.696	124
	C	34001	0.088	184.929	175.441	2.861	15
	CA	47107	4.917	363.618	58.092	3.589	46
	CB	43973	2.161	341.700	39.901	3.344	58
	CD1	15497	7.160	148.7280	131.206	5.688	73
	CD2	10881	7.160	140.309	131.347	4.335	37
	CE1	13428	0.000	149.609	130.346	5.666	64
	CE2	9426	7.307	149.609	130.543	4.049	37
	CG	547	0.0000	156.3	137.214	11.836	5
	CZ	9965	7.351	165.611	129.034	4.108	37
	N	51746	0.067	422.843	120.399	5.398	76
PRO	H	19	7.264	9.521	8.511	0.546
	H2	5	8.070	9.673	8.756	0.710
	HA	38308	0.636	135.80	4.385	0.756	53
	HB2	35194	-1.501	5.63	2.069	0.368	625
	HB3	34133	-3.48	6.10	1.997	0.379	629
	HD2	32286	-6.56	7.67	3.637	0.438	480
	HD3	31138	-6.56	8.353	3.603	0.457	581
	HG2	31394	-2.35	7.395	1.917	0.339	760
	HG3	29148	-1.520	4.92	1.896	0.348	704
	C	37770	0	183.517	176.669	3.912	31
	CA	52755	0	363.087	63.318	3.298	102
	CB	48811	0	333.586	31.871	2.864	82
	CD	28941	1.155	350.648	50.337	3.015	66
	CG	28982	2.436	327.402	27.267	3.593	48
	N	3472	0.140	430	134.906	19.684	39
SER	H	95436	-15.3	116.95709	8.276	0.684	424
	H1	1	7.930	7.930	7.930
	HA	58244	1.277	58.739	4.474	0.464	556
	HB2	52976	0.61	9.182	3.867	0.274	834
	HB3	49076	0.61	41.7	3.845	0.333	583
	HG	1193	0.13	11.36	5.349	1.241	24
	HN	1	7.91	7.91	7.910
	C	61352	0.000	197.1	174.548	3.506	46
	CA	85409	4.331	656.505	58.664	3.332	63
	CB	78839	-939.2800	365.087	63.722	4.448	191
	N	91794	0.000	416.964	116.321	4.054	333
THR	H	83043	0.0000	21.7	8.226	0.629	699
	H1	1	8.810	8.810	8.810
	HA	50771	0.87	7.468	4.449	0.475	301
	HB	46207	0.087	71.587	4.168	0.624	101
	HG1	1926	-1.783	11.01	5.128	1.458	27
	MG	46577	-12.1	16.3	1.138	0.271	611
	C	52231	4.780	185.918	174.453	3.791	39
	CA	72711	0.971	92.659	62.192	2.704	139
	CB	67042	-939.2800	629.206	69.608	5.065	171
	CG2	40456	7.177	175.6	21.581	1.827	131
	N	79919	0.0	402	115.387	6.016	90
TRP	H	18036	3.421	17.315	8.262	0.784	112
	HA	11258	2.043	172.573	4.688	1.670	2
	HB2	10594	0.42	5.35	3.175	0.346	161
	HB3	10287	-0.3776	7.972	3.115	0.372	155
	HD1	9313	1.880	10.75	7.127	0.361	146
	HE1	10747	-1.279	131.711	10.099	1.355	54
	HE3	8052	1.85	12.233	7.301	0.515	152
	HH2	7998	2.84	10.900	6.960	0.443	134
	HZ2	8697	2.63	10.81	7.270	0.401	126
	HZ3	7768	0.76	8.898	6.857	0.459	99
	C	10779	2.500	184.30	176.040	5.437	12
	CA	15069	2.966	362.099	57.727	4.418	16
	CB	13862	1.6	328.795	30.029	4.373	23
	CD1	5978	30.236	183.141	126.334	4.263	26
	CD2	209	1.578	155.174	126.807	14.378	3
	CE2	281	56.4176	177.710	137.365	9.235	6
	CE3	4987	-10.872	174.807	120.202	5.279	30
	CG	296	4.174	129.700	110.300	8.554	4
	CH2	5276	-6.333	160.818	123.556	4.828	25
	CZ2	5693	7.107	159.041	114.081	4.382	33
	CZ3	5014	-8.702	161.540	121.172	4.503	23
	N	16681	6.712	423.160	121.632	5.821	20
	NE1	8851	0.53	435.960	129.281	5.855	38
TYR	H	47339	0.02	117.5936	8.281	0.886	75
	H1	1	8.359	8.359	8.359
	HA	28611	0.442	7.160	4.606	0.558	237
	HB2	26504	-21.230	23.28	2.898	0.454	229
	HB3	25819	-21.230	23.28	2.835	0.471	273
	HD1	22621	0.190	10.5	6.920	0.365	271
	HD2	19431	0.5522	10.499	6.918	0.368	236
	HE1	21416	0.08	11.8	6.690	0.301	195
	HE2	18516	0.43	11.7	6.692	0.311	174
	HH	518	-0.788	31	9.008	2.099	5
	C	28708	2.200	184.78	175.406	4.250	23
	CA	39719	2.200	357.681	58.126	2.965	31
	CB	36620	18.38	338.686	39.266	2.945	62
	CD1	13961	19.40	141.572	132.391	5.154	72
	CD2	9568	3.492	139.7599743	132.406	5.089	56
	CE1	13718	40.435	182.764	117.741	3.956	114
	CE2	9468	34.1221	154.10	117.792	3.160	74
	CG	501	7.113	175.115	128.279	12.140	7
	CZ	369	6.839	165.718	156.008	12.161	3
	N	44718	0.2	818	120.644	10.605	40
VAL	H	100310	-0.41	15.050	8.266	0.671	472
	H1	2	8.025	8.194	8.110	0.120
	HA	61655	-2.83	54.971	4.165	0.619	141
	HB	57158	-27.480	31.75	1.980	0.434	453
	MG1	58987	-27.2	24.20	0.817	0.331	659
	MG2	57989	-27.2	56.56	0.801	0.413	345
	C	64383	1	205.699	175.640	3.200	36
	CA	88276	-17.046	362.057	62.483	3.120	120
	CB	81463	15.597025	331.747	32.690	2.187	167
	CG1	53021	-7.4	321.185	21.519	2.301	100
	CG2	51211	-5.648	320.420	21.340	2.399	99
	N	97449	0.2	529	121.158	6.840	110