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	111199	-0.914	131.25	8.196	0.882	148
	H1	1	7.401	7.401	7.401
	HA	67756	-2.52	17.870	4.243	0.439	1327
	HN	1	8.32	8.32	8.320
	MB	66063	-14.040	11.3746	1.352	0.278	1176
	C	71873	0.037	187.2	177.745	3.459	45
	CA	97818	17.007	354.698	53.138	2.610	98
	CB	93106	-40.993	318.868	19.027	2.837	221
	N	107082	0.049	766	123.391	5.627	125
ARG	H	72843	0.011	178	8.240	0.974	52
	HA	46206	1.212	12.57	4.287	0.464	571
	HB2	41640	-4.78	27.530	1.789	0.306	548
	HB3	39283	-2.880	27.530	1.759	0.318	569
	HD2	36440	-6.44	5.0	3.108	0.263	720
	HD3	33155	-0.690	44.092	3.094	0.360	398
	HE	12261	1.150	116.661	7.439	2.684	7
	HG2	37083	-1.45	4.2	1.558	0.283	677
	HG3	34340	-1.298	5.47	1.540	0.297	720
	HH11	1018	4.41	11.7	6.931	0.565	24
	HH12	779	4.41	10.727	6.879	0.532	18
	HH21	873	1.233	11.352	6.826	0.641	19
	HH22	720	1.233	60.1410	6.904	2.085	1
	C	44818	0.174	184.96	176.425	3.137	14
	CA	63002	8.369	358.124	56.758	3.141	66
	CB	58372	15.013	329.120	30.666	2.377	173
	CD	31916	18.9350	342.642	43.197	2.763	48
	CG	31728	0.000	328.290	27.244	2.875	58
	CZ	894	43.199	184.497	160.098	6.942	9
	N	68433	0.125	433.808	120.869	4.529	121
	NE	7592	-23.150	166.804	89.880	13.477	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	60112	0.008	118.641	8.352	1.871	31
	HA	37903	0.896	7.110	4.659	0.359	520
	HB2	35360	-0.827	8.883	2.798	0.333	574
	HB3	34111	-0.948	5.958	2.742	0.356	572
	HD21	26220	0.687	111.320	7.335	0.819	53
	HD22	25884	0.905	111.320	7.145	0.835	117
	C	37737	0.114	187.551	175.214	3.318	21
	CA	52853	2.200	354.022	53.522	3.238	38
	CB	49887	1.9620	342.798	38.707	3.291	55
	CG	3082	0.000	185.503	176.246	8.618	12
	N	57081	0.041	426.314	118.940	5.203	45
	ND2	22679	21.038	1114.29	112.875	11.991	12
ASP	H	86393	-0.35	25.876	8.295	0.579	742
	H1	1	8.133	8.133	8.133
	HA	53108	-3.75	8.66	4.582	0.323	782
	HB2	49234	-5.2	37.4	2.715	0.487	107
	HB3	47173	-1.46	37.2	2.666	0.495	128
	HD2	23	0.968	12.30	5.509	3.163
	C	55154	0.106	184.14	176.356	3.362	28
	CA	75879	5.630	354.531	54.667	2.582	86
	CB	71594	9.7	341.273	40.879	2.396	190
	CG	1185	2.637	188.215	177.318	17.663	15
	N	83469	0.061	428.093	120.728	4.457	132
CYS	H	28699	3.723	12.660	8.373	0.692	171
	HA	22011	-9.858	43.5	4.677	0.934	73
	HB2	21108	-39.82	363.580	3.114	5.982	46
	HB3	20547	-44.2	363.580	3.039	5.426	43
	HG	300	-1.830	10.700	2.073	1.391	6
	C	13908	1.000	187.591	174.731	3.262	10
	CA	21126	30.6688	90.374	57.975	3.488	24
	CB	20055	17.850	111.008	33.445	6.657	21
	N	23362	-147	628	120.337	16.485	82
GLN	H	63782	0.000	122.824	8.243	1.815	24
	HA	38354	0.000	29.948	4.264	0.466	398
	HB2	34591	-1.514	10.461	2.042	0.273	465
	HB3	32822	-1.4980	20.9	2.014	0.318	393
	HE21	24097	-3.41	23.893	7.221	0.497	202
	HE22	23805	0.000	113.695	7.038	0.845	39
	HG2	32135	-1.76	33.5990	2.314	0.327	385
	HG3	29733	-1.395	34.946	2.294	0.352	431
	C	40695	0.069	1755.998	176.312	8.529	16
	CA	55957	1.733	356.830	56.524	2.510	55
	CB	51983	1.843	328.286	29.171	2.376	175
	CD	3066	6.789	190.624	179.336	7.064	7
	CG	29086	0.000	333.032	33.801	2.424	46
	N	61611	0.000	418.059	120.032	4.334	121
	NE2	21685	33.9	412.160	111.878	2.893	71
GLU	H	111465	0.008	123.2260	8.331	0.788	278
	HA	69211	0.433	8.02	4.239	0.409	1275
	HB2	62223	-1.470	4.82	2.018	0.220	887
	HB3	58418	-1.633	8.095	1.995	0.225	839
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	57142	-0.674	4.69	2.264	0.219	947
	HG3	53107	-0.10	4.69	2.246	0.221	866
	C	72276	0.074	184.71	176.835	3.965	46
	CA	97856	1.056	360.826	57.307	3.066	87
	CB	91145	9.08	330.834	29.989	2.914	145
	CD	1260	0.000	198.609	181.275	13.353	8
	CG	51957	6.16	337.230	36.138	2.796	71
	N	107992	0.044	422.043	120.763	4.442	147
GLY	H	110298	-15.3	121.881	8.327	0.855	504
	H1	2	8.373	8.677	8.525	0.215
	HA2	66404	-3.4	8.64	3.958	0.397	1077
	HA3	62914	-3.936	43.9930	3.890	0.430	896
	C	69568	1.000	189.533	173.831	3.481	68
	CA	97194	2.200	344.994	45.363	2.063	194
	N	105176	0.2	791	109.636	6.422	302
HIS	H	30685	-0.3	177.991	8.258	1.205	43
	H2	1	7.839	7.839	7.839
	HA	19916	0.676	11.38	4.614	0.550	247
	HB2	18474	-2.168	45.897	3.152	1.059	134
	HB3	17892	-6.2	38.5	3.094	1.032	141
	HD1	1140	-15	86.5	9.811	8.137	29
	HD2	12809	-25.85	67.8	7.136	3.110	90
	HE1	10014	-26.6	134.811	7.843	2.427	85
	HE2	440	-15	76.4	10.978	7.453	11
	C	18909	1.000	184.204	175.133	4.449	16
	CA	27145	11.40	355.084	56.485	3.217	68
	CB	25337	13.496	329.046	30.316	2.999	84
	CD2	8468	7.19	159.946	119.921	5.441	59
	CE1	6619	8.198	166.282	137.261	5.449	62
	CG	338	18.669	139.83	131.549	8.650	3
	N	29057	0.2	427.146	119.701	5.024	48
	ND1	914	31.026	261.013	190.404	34.015	2
	NE2	818	17.0	257.572	180.571	19.864	21
ILE	H	75012	0.008	11.871	8.255	0.687	403
	HA	46622	-9.0	173.538	4.163	0.964	7
	HB	43646	-2.442	38.700	1.785	0.387	253
	HG12	39423	-10.1	5.56	1.263	0.445	310
	HG13	37885	-10.1	9.71	1.196	0.476	284
	MD	45476	-4.15	13.891	0.674	0.324	733
	MG	41836	-3.919	6.23	0.770	0.301	677
	C	47846	0	187.551	175.836	4.234	32
	CA	66175	20.877	362.184	61.632	3.235	69
	CB	61248	-34.477	339.785	38.553	2.766	120
	CD1	41669	1.358	314.600	13.485	3.257	118
	CG1	35911	8.0	329.288	27.760	3.180	177
	CG2	38275	0.79	317.615	17.595	3.100	130
	N	72484	0.0000	531	121.433	5.842	143
LEU	H	125318	-0.3	119.596	8.218	0.719	428
	H1	6	7.340	8.484	8.204	0.446
	HA	76988	0.000	119.411	4.300	0.623	92
	HB2	70335	-1.825	8.02	1.607	0.358	908
	HB3	67337	-1.825	1579.0	1.548	6.091	1
	HG	61577	-2.08	26.85	1.503	0.363	664
	HN	2	7.62	7.76	7.690	0.099
	MD1	73199	-3.42	30.176	0.747	0.337	1069
	MD2	70519	-3.42	24.59	0.729	0.390	638
	C	79966	0.071	189.78	177.014	3.427	32
	CA	110257	1.056	158.320	55.647	2.202	223
	CB	102195	7.439	93.180	42.210	1.987	716
	CD1	64620	0.438	120.700	24.649	1.993	248
	CD2	61745	0.280	116.300	24.130	2.067	188
	CG	54852	0.000	75.280	26.803	1.454	423
	N	120554	0.044	627	121.957	7.238	126
LYS	H	105125	0.002	123.7085	8.190	1.491	35
	HA	66710	-0.118	33.308	4.256	0.464	634
	HB2	59731	-1.416	10.94	1.775	0.262	974
	HB3	56124	-3.038	9.43	1.748	0.278	932
	HD2	47683	-1.6800	119.620	1.608	0.611	40
	HD3	42777	-2.02	29.047	1.597	0.269	620
	HE2	46963	-0.493	42.02	2.911	0.279	557
	HE3	41368	-0.046	7.344	2.904	0.220	874
	HG2	53774	-1.654	8.362	1.364	0.270	1077
	HG3	49623	-1.83	5.575	1.349	0.279	1029
	HZ	5	7.666	7.989	7.826	0.158
	C	64314	0.112	996.253	176.625	5.222	39
	CA	89472	1.155	359.222	56.940	3.022	80
	CB	83188	-26.686	332.988	32.765	2.734	126
	CD	43950	0.834	329.284	28.996	2.506	87
	CE	42305	-0.130	342.334	41.926	2.874	74
	CG	46810	12.109	325.487	24.951	2.953	100
	N	99092	0.041	427.245	121.069	4.709	158
	NZ	367	1.950	177.2	50.894	33.149	3
	QZ	1858	-10.9	10.506	7.356	1.002	48
MET	H	29565	-0.21	177	8.258	1.151	24
	H1	1	8.237	8.237	8.237
	HA	19012	-0.93	313.565	4.409	2.293	1
	HB2	16948	-27.312	33.750	2.025	0.558	94
	HB3	15911	-27.312	12.94	1.996	0.503	121
	HG2	15516	-33.86	32.7	2.381	1.381	51
	HG3	14646	-33.86	31.7	2.357	1.488	49
	ME	12330	-24.86	10.2000	1.788	1.453	89
	C	19673	2.200	185.212	176.197	3.148	7
	CA	27667	25.7283	85.327	56.114	2.265	64
	CB	25441	0.2	332.173	32.952	3.018	58
	CE	11294	0.000	317.645	17.235	3.944	56
	CG	13575	2.30	332.686	32.061	3.063	33
	N	28861	0.000	428.252	120.147	4.905	50
PHE	H	53357	-0.5	12.357	8.332	0.727	350
	HA	32992	1.33	59.70	4.612	0.707	31
	HB2	30668	-0.463	7.979	2.993	0.378	413
	HB3	29875	-0.212	12.72	2.935	0.396	439
	HD1	25362	0.603	12.154	7.038	0.391	254
	HD2	21553	0.603	12.154	7.040	0.403	212
	HE1	22031	-2.838	14.080	7.064	0.441	185
	HE2	18937	0	12.9	7.063	0.436	171
	HZ	15340	-7.14	43.623	6.994	0.696	122
	C	33621	0.088	184.929	175.446	2.869	13
	CA	46627	4.917	363.618	58.100	3.595	46
	CB	43538	2.161	341.700	39.903	3.354	57
	CD1	15412	7.160	148.7280	131.207	5.703	73
	CD2	10850	7.160	140.309	131.346	4.341	37
	CE1	13342	0.000	149.609	130.347	5.683	64
	CE2	9382	7.307	149.609	130.541	4.058	37
	CG	538	7.229	156.3	137.447	10.358	4
	CZ	9915	7.351	165.611	129.034	4.117	37
	N	50969	0.067	422.843	120.402	5.414	76
PRO	H	19	7.264	9.521	8.511	0.546
	H2	5	8.070	9.673	8.756	0.710
	HA	37918	0.636	135.80	4.386	0.760	52
	HB2	34915	-1.501	5.63	2.069	0.368	618
	HB3	33865	-3.48	6.10	1.997	0.380	625
	HD2	32071	-6.56	7.67	3.637	0.438	475
	HD3	30932	-6.56	8.353	3.603	0.458	575
	HG2	31191	-2.35	7.395	1.918	0.338	752
	HG3	28961	-1.520	4.92	1.895	0.348	698
	C	37063	0	183.517	176.667	3.944	31
	CA	51960	0	363.087	63.322	3.319	99
	CB	48138	0	333.586	31.873	2.881	82
	CD	28714	1.155	350.648	50.341	3.024	66
	CG	28712	2.436	327.402	27.271	3.607	48
	N	3238	0.140	430	134.731	20.364	39
SER	H	93691	-15.3	116.95709	8.276	0.686	409
	H1	1	7.930	7.930	7.930
	HA	57738	1.277	58.739	4.474	0.464	552
	HB2	52517	0.61	9.182	3.868	0.274	829
	HB3	48646	0.61	41.7	3.844	0.334	575
	HG	1119	0.13	11.36	5.383	1.174	26
	HN	1	7.91	7.91	7.910
	C	60380	0.000	197.1	174.555	3.526	46
	CA	84171	4.331	656.505	58.671	3.347	63
	CB	77695	-939.2800	365.087	63.725	4.471	186
	N	90035	0.000	416.964	116.318	4.064	325
THR	H	81796	0.0000	21.7	8.226	0.630	696
	H1	1	8.810	8.810	8.810
	HA	50389	0.87	7.468	4.448	0.475	299
	HB	45876	0.087	71.587	4.169	0.625	98
	HG1	1875	-1.783	11.01	5.140	1.453	27
	MG	46098	-12.1	16.3	1.138	0.271	607
	C	51499	4.780	185.918	174.458	3.812	39
	CA	71792	0.971	92.659	62.197	2.706	136
	CB	66208	-939.2800	629.206	69.607	5.094	171
	CG2	39949	7.177	175.6	21.590	1.828	130
	N	78676	0.0	402	115.381	6.038	89
TRP	H	17789	3.421	17.315	8.263	0.783	113
	HA	11171	2.043	172.573	4.688	1.675	2
	HB2	10510	0.42	5.35	3.175	0.346	159
	HB3	10206	-0.3776	7.972	3.115	0.372	154
	HD1	9262	1.880	10.75	7.128	0.361	147
	HE1	10637	-1.279	131.711	10.099	1.360	51
	HE3	8013	1.85	12.233	7.301	0.515	152
	HH2	7960	2.84	10.900	6.959	0.444	132
	HZ2	8649	2.63	10.81	7.270	0.401	125
	HZ3	7729	0.76	8.898	6.856	0.459	98
	C	10649	2.500	184.30	176.040	5.466	12
	CA	14916	2.966	362.099	57.733	4.434	16
	CB	13729	1.6	328.795	30.029	4.389	23
	CD1	5945	30.236	183.141	126.335	4.272	26
	CD2	206	1.578	155.174	126.765	14.478	3
	CE2	279	56.4176	177.710	137.361	9.268	6
	CE3	4966	-10.872	174.807	120.201	5.290	30
	CG	292	4.174	129.700	110.294	8.612	4
	CH2	5254	-6.333	160.818	123.556	4.838	25
	CZ2	5663	7.107	159.041	114.080	4.393	33
	CZ3	4995	-8.702	161.540	121.172	4.511	23
	N	16447	6.712	423.160	121.634	5.844	20
	NE1	8750	0.53	435.960	129.278	5.885	38
TYR	H	46613	0.02	117.5936	8.283	0.889	73
	H1	1	8.359	8.359	8.359
	HA	28308	0.442	7.160	4.607	0.558	233
	HB2	26245	-21.230	23.28	2.899	0.454	225
	HB3	25578	-21.230	23.28	2.835	0.472	272
	HD1	22430	0.190	10.5	6.921	0.365	267
	HD2	19253	0.5522	10.499	6.918	0.368	231
	HE1	21227	0.08	11.8	6.691	0.300	190
	HE2	18336	0.43	11.7	6.691	0.310	165
	HH	503	-0.788	31	9.058	2.079	5
	C	28235	2.200	184.78	175.410	4.278	23
	CA	39172	2.200	357.681	58.131	2.971	30
	CB	36130	18.38	338.686	39.268	2.952	60
	CD1	13852	19.40	141.572	132.393	5.173	72
	CD2	9509	3.492	139.7599743	132.404	5.105	56
	CE1	13584	40.435	182.764	117.743	3.974	114
	CE2	9375	34.1221	154.10	117.790	3.175	74
	CG	494	7.113	175.115	128.252	12.222	7
	CZ	362	6.839	165.718	155.985	12.277	3
	N	44004	0.2	818	120.647	10.678	40
VAL	H	98772	-0.41	15.050	8.266	0.672	460
	H1	2	8.025	8.194	8.110	0.120
	HA	61121	-2.83	54.971	4.164	0.620	139
	HB	56721	-27.480	31.75	1.981	0.435	451
	MG1	58356	-27.2	24.20	0.818	0.331	651
	MG2	57403	-27.2	56.56	0.802	0.414	338
	C	63371	1	205.699	175.645	3.216	36
	CA	87070	-17.046	362.057	62.493	3.127	119
	CB	80445	15.597025	331.747	32.689	2.193	166
	CG1	52351	-7.4	321.185	21.527	2.306	97
	CG2	50604	-5.648	320.420	21.344	2.406	97
	N	95883	0.2	529	121.149	6.875	109