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	99730	-0.914	131.25	8.193	0.832	186
	HA	64207	-2.52	17.870	4.244	0.440	1254
	MB	62209	-14.040	5.48	1.353	0.276	1134
	C	64596	0.037	187.2	177.750	3.594	44
	CA	88100	17.007	354.698	53.158	2.679	93
	CB	83810	-40.993	318.868	19.034	2.938	211
	N	95654	0.049	766	123.352	5.776	110
ARG	H	65834	0.011	178	8.240	1.006	44
	HA	43871	1.212	12.57	4.287	0.465	530
	HB2	39656	-4.78	27.530	1.790	0.307	520
	HB3	37472	-1.350	27.530	1.760	0.318	541
	HD2	34780	-6.44	5.0	3.108	0.265	688
	HD3	31691	-0.690	44.092	3.094	0.365	381
	HE	11739	1.150	116.661	7.444	2.740	7
	HG2	35366	-1.45	4.2	1.558	0.283	650
	HG3	32832	-1.298	5.47	1.540	0.298	680
	HH11	991	4.41	11.7	6.934	0.571	22
	HH12	754	4.41	10.727	6.881	0.539	18
	HH21	850	1.233	11.352	6.829	0.648	19
	HH22	700	1.233	60.1410	6.909	2.114	1
	C	40482	0.174	184.96	176.433	3.214	13
	CA	57080	8.369	358.124	56.777	3.223	63
	CB	53003	16.52	329.120	30.673	2.427	145
	CD	30330	18.9350	342.642	43.199	2.825	47
	CG	30072	1.0	328.290	27.252	2.933	55
	CZ	843	43.199	184.497	160.063	7.087	9
	N	61512	0.125	433.808	120.826	4.621	96
	NE	7313	-23.150	149.1080	89.939	13.528	55
	NH1	292	6.450	124.7890	79.111	13.771	6
	NH2	252	66.2	128.470	79.000	14.238	7
ASN	H	54275	0.008	118.641	8.356	1.959	22
	HA	36075	0.896	7.110	4.660	0.361	497
	HB2	33727	-0.827	8.883	2.799	0.333	541
	HB3	32570	-0.948	5.806	2.744	0.355	544
	HD21	25186	0.687	111.320	7.336	0.830	52
	HD22	24870	0.905	111.320	7.145	0.846	113
	C	34181	0.114	187.551	175.226	3.454	20
	CA	47874	2.200	354.022	53.537	3.354	34
	CB	45335	1.9620	342.798	38.715	3.414	49
	CG	2910	0.000	185.503	176.202	8.858	12
	N	51303	0.041	426.314	118.917	5.339	40
	ND2	21842	21.038	1114.29	112.876	12.211	12
ASP	H	78259	-0.35	25.876	8.297	0.583	654
	HA	50514	-3.75	8.66	4.583	0.324	740
	HB2	46970	-5.2	37.4	2.716	0.496	97
	HB3	45098	-1.46	37.2	2.666	0.503	115
	HD2	21	1.160	12.30	5.832	3.100
	C	50075	0.106	184.14	176.368	3.395	26
	CA	68926	5.630	354.531	54.679	2.639	73
	CB	65239	9.7	341.273	40.880	2.458	163
	CG	1107	2.637	188.215	177.291	17.699	14
	N	75427	0.061	428.093	120.710	4.544	115
CYS	H	26431	3.723	12.660	8.374	0.694	160
	HA	20828	-9.858	43.5	4.677	0.952	66
	HB2	20016	-39.82	363.580	3.125	6.142	43
	HB3	19511	-44.2	363.580	3.047	5.568	43
	HG	286	-1.830	10.700	2.079	1.401	6
	C	12792	1.000	187.591	174.758	3.344	10
	CA	19346	30.6688	90.374	57.998	3.497	24
	CB	18416	17.99	111.008	33.455	6.647	21
	N	21316	-147	628	120.362	17.208	82
GLN	H	56740	0.000	122.824	8.245	1.913	23
	HA	36382	0.000	7.43	4.263	0.429	602
	HB2	32931	-1.514	10.461	2.043	0.273	446
	HB3	31288	-1.4980	20.9	2.014	0.321	378
	HE21	23150	-3.41	23.893	7.222	0.500	199
	HE22	22872	0.000	113.695	7.036	0.857	34
	HG2	30646	-1.76	33.5990	2.314	0.331	366
	HG3	28403	-1.395	34.946	2.294	0.355	402
	C	36727	0.069	1755.998	176.345	8.904	13
	CA	50410	1.733	356.830	56.557	2.561	52
	CB	46990	1.843	328.286	29.177	2.433	152
	CD	2881	6.789	190.624	179.324	7.277	7
	CG	27590	2.097	333.032	33.809	2.465	44
	N	54648	0.000	418.059	119.962	4.459	106
	NE2	20886	33.9	412.160	111.873	2.925	69
GLU	H	101190	0.008	122.9	8.328	0.723	410
	HA	65861	0.433	8.02	4.240	0.410	1196
	HB2	59362	-1.470	4.82	2.018	0.221	841
	HB3	55846	-1.633	8.095	1.995	0.227	804
	HE2	29	0.801	11.96	5.008	2.078	1
	HG2	54658	-0.674	4.69	2.264	0.220	907
	HG3	50930	-0.10	4.69	2.246	0.222	822
	C	65754	0.074	184.71	176.847	4.074	41
	CA	89228	1.056	360.826	57.325	3.147	81
	CB	83336	9.08	330.834	29.997	3.009	133
	CD	1172	0.000	198.609	181.186	13.831	8
	CG	49515	6.16	337.230	36.144	2.850	69
	N	97833	0.044	422.043	120.735	4.540	134
GLY	H	98716	-15.3	121.881	8.327	0.746	977
	H1	2	8.373	8.677	8.525	0.215
	HA2	63038	-3.4	8.64	3.960	0.395	1026
	HA3	59934	-3.936	43.9930	3.890	0.433	849
	C	62702	1.000	189.533	173.846	3.248	71
	CA	87613	2.200	344.994	45.370	2.129	184
	N	93644	0.2	791	109.646	6.679	248
HIS	H	27834	-0.3	13.34	8.254	0.726	287
	HA	18947	0.676	11.38	4.615	0.555	236
	HB2	17607	-2.168	45.897	3.155	1.082	132
	HB3	17077	-6.2	38.5	3.097	1.053	140
	HD1	1076	-15	86.5	9.872	8.360	26
	HD2	12304	-25.85	67.8	7.140	3.172	90
	HE1	9678	-26.6	134.811	7.840	2.466	69
	HE2	399	-15	76.4	11.067	7.797	11
	C	17212	1.000	184.204	175.143	4.467	15
	CA	24698	11.40	355.084	56.506	3.295	62
	CB	23159	13.496	329.046	30.313	3.075	69
	CD2	8093	7.19	159.946	119.908	5.526	59
	CE1	6350	8.198	166.282	137.269	5.533	58
	CG	304	18.669	139.83	131.433	9.064	3
	N	26213	0.2	427.146	119.686	5.134	45
	ND1	865	31.026	261.013	192.109	32.769	2
	NE2	779	17.0	257.572	180.930	20.237	20
ILE	H	68222	0.008	11.871	8.259	0.690	335
	HA	44439	-9.0	173.538	4.164	0.981	7
	HB	41701	-2.442	38.700	1.784	0.391	241
	HG12	37760	-10.1	5.56	1.263	0.448	297
	HG13	36329	-10.1	9.71	1.196	0.480	269
	MD	42773	-4.15	13.891	0.673	0.327	688
	MG	39975	-3.919	6.23	0.769	0.303	632
	C	43696	0	187.551	175.834	4.283	29
	CA	60360	20.877	362.184	61.641	3.282	65
	CB	56115	-34.477	339.785	38.558	2.824	93
	CD1	38904	1.358	314.600	13.494	3.342	117
	CG1	34101	8.0	329.288	27.767	3.235	157
	CG2	36284	0.79	317.615	17.601	3.169	116
	N	65621	0.0000	531	121.441	5.911	130
LEU	H	113209	-0.3	119.596	8.217	0.728	377
	HA	73308	0.000	119.411	4.301	0.631	81
	HB2	67200	-1.800	8.02	1.608	0.358	875
	HB3	64434	-1.79	1579.0	1.548	6.226	1
	HG	59045	-2.08	5.965	1.503	0.348	729
	MD1	68998	-3.42	30.176	0.747	0.328	1085
	MD2	66447	-3.42	24.59	0.729	0.385	644
	C	72601	0.071	189.78	177.016	3.506	30
	CA	99988	1.056	158.320	55.658	2.218	206
	CB	93175	7.439	93.180	42.223	1.991	625
	CD1	60579	0.438	120.700	24.659	2.014	226
	CD2	57931	0.280	116.300	24.133	2.091	181
	CG	52350	0.000	75.280	26.804	1.468	398
	N	108475	0.044	627	121.936	7.435	106
LYS	H	95697	0.002	123.7085	8.192	1.551	33
	HA	63469	-0.118	32.650	4.256	0.452	699
	HB2	56977	-1.416	10.94	1.774	0.264	934
	HB3	53706	-3.038	9.43	1.748	0.280	887
	HD2	45612	-1.6800	119.620	1.608	0.623	35
	HD3	41058	-2.02	29.047	1.597	0.271	596
	HE2	44951	-0.493	42.02	2.911	0.282	519
	HE3	39674	-0.046	7.344	2.904	0.220	836
	HG2	51391	-1.654	8.362	1.364	0.271	1039
	HG3	47519	-1.83	5.575	1.349	0.280	991
	C	58838	0.112	996.253	176.632	5.407	38
	CA	81702	1.155	359.222	56.953	3.095	77
	CB	76240	-26.686	332.988	32.771	2.806	111
	CD	41985	0.834	329.284	28.996	2.548	80
	CE	40452	-0.130	342.334	41.926	2.933	73
	CG	44636	12.109	325.487	24.956	3.015	98
	N	89902	0.041	427.245	121.043	4.797	128
	NZ	336	1.950	177.2	50.314	32.587	3
	QZ	1766	-10.9	10.506	7.353	1.007	44
MET	H	26881	-0.21	177	8.254	1.193	18
	HA	18152	-0.93	313.565	4.409	2.344	1
	HB2	16210	-27.312	33.750	2.025	0.566	92
	HB3	15244	-27.312	12.94	1.996	0.509	117
	HG2	14869	-33.86	32.7	2.380	1.409	49
	HG3	14057	-33.86	31.7	2.355	1.517	49
	ME	11711	-24.86	10.2000	1.784	1.489	89
	C	17905	2.200	183.25	176.216	3.172	6
	CA	25126	25.7283	85.327	56.142	2.274	59
	CB	23181	0.2	332.173	32.956	3.093	56
	CE	10700	0.000	317.645	17.241	4.039	55
	CG	12925	2.30	332.686	32.070	3.125	33
	N	26118	0.000	428.252	120.085	4.912	43
PHE	H	48410	-0.5	12.1759	8.332	0.729	298
	HA	31432	1.33	59.70	4.615	0.714	28
	HB2	29233	-0.463	7.979	2.993	0.379	396
	HB3	28499	-0.212	12.72	2.936	0.397	422
	HD1	24353	0.603	12.154	7.039	0.394	242
	HD2	20661	0.603	12.154	7.040	0.406	205
	HE1	21221	-2.838	14.080	7.065	0.445	180
	HE2	18213	0	12.9	7.063	0.440	166
	HZ	14792	-7.14	43.623	6.994	0.704	122
	C	30572	0.088	184.929	175.452	2.946	12
	CA	42361	4.917	363.618	58.114	3.692	40
	CB	39725	2.161	341.700	39.921	3.458	51
	CD1	14741	7.160	148.7280	131.200	5.780	71
	CD2	10378	7.160	140.309	131.338	4.427	35
	CE1	12809	0.000	149.609	130.343	5.737	62
	CE2	9023	7.307	149.609	130.539	4.119	33
	CG	491	7.229	156.3	137.423	10.830	4
	CZ	9523	7.351	165.611	129.033	4.121	34
	N	46088	0.067	422.843	120.387	5.376	65
PRO	H	9	7.34506929	8.995	8.273	0.517
	H2	5	8.070	9.673	8.756	0.710
	HA	35874	0.636	135.80	4.386	0.777	48
	HB2	33138	-1.501	5.63	2.069	0.369	583
	HB3	32149	-3.48	6.10	1.997	0.381	599
	HD2	30523	-6.56	7.67	3.637	0.443	455
	HD3	29453	-6.56	8.353	3.603	0.462	542
	HG2	29675	-2.35	7.395	1.919	0.340	709
	HG3	27616	-1.520	4.92	1.895	0.349	666
	C	32964	0	183.517	176.655	4.155	31
	CA	46739	0	363.087	63.329	3.461	86
	CB	43467	0	333.586	31.874	3.005	77
	CD	27110	1.155	350.648	50.343	3.102	63
	CG	27061	2.436	327.402	27.270	3.591	44
	N	2635	0.140	430	134.706	22.359	39
SER	H	82761	-15.3	116.95709	8.274	0.702	367
	HA	54754	1.277	58.739	4.475	0.468	490
	HB2	49958	0.61	9.182	3.868	0.276	782
	HB3	46414	0.61	41.7	3.845	0.338	550
	HG	1038	0.13	11.36	5.403	1.181	25
	C	53664	0.000	197.1	174.590	3.176	37
	CA	74996	4.331	361.278	58.689	2.717	80
	CB	69497	-939.2800	365.087	63.727	4.691	175
	N	79052	0.000	416.964	116.290	4.132	250
THR	H	73445	0.02	21.7	8.225	0.634	627
	HA	47869	0.87	7.468	4.449	0.477	284
	HB	43719	0.087	71.587	4.169	0.637	89
	HG1	1796	-1.783	11.01	5.172	1.430	32
	MG	43716	-12.1	16.3	1.139	0.274	561
	C	46489	4.780	185.918	174.467	3.842	35
	CA	64737	0.971	92.659	62.207	2.738	120
	CB	59987	-939.2800	629.206	69.598	5.327	170
	CG2	37544	7.177	175.6	21.593	1.865	124
	N	70303	0.0	402	115.361	6.132	71
TRP	H	15933	3.421	17.315	8.265	0.781	112
	HA	10553	2.043	172.573	4.690	1.719	2
	HB2	9946	0.42	5.35	3.177	0.347	150
	HB3	9664	-0.3776	7.972	3.117	0.372	153
	HD1	8808	1.880	10.75	7.129	0.360	138
	HE1	9941	-1.279	131.711	10.099	1.397	47
	HE3	7631	1.85	12.233	7.302	0.516	137
	HH2	7573	2.84	10.900	6.957	0.448	122
	HZ2	8236	2.63	10.81	7.270	0.405	123
	HZ3	7349	0.76	8.898	6.853	0.464	95
	C	9646	2.500	184.30	176.021	5.708	12
	CA	13527	2.966	362.099	57.734	4.582	14
	CB	12513	1.6	328.795	30.043	4.549	23
	CD1	5658	30.236	183.141	126.347	4.338	23
	CD2	195	1.578	155.174	127.167	12.841	2
	CE2	271	56.4176	177.710	137.314	9.399	6
	CE3	4730	-10.872	174.807	120.213	5.370	29
	CG	279	4.174	129.700	110.283	8.807	3
	CH2	4997	-6.333	160.818	123.565	4.859	22
	CZ2	5390	7.107	159.041	114.075	4.465	32
	CZ3	4751	-8.702	161.540	121.183	4.514	22
	N	14647	6.712	423.160	121.626	5.810	14
	NE1	8181	0.53	435.960	129.274	6.065	35
TYR	H	41473	0.02	12.34	8.287	0.735	201
	HA	26923	0.442	7.160	4.609	0.560	221
	HB2	25007	-21.230	23.28	2.898	0.459	213
	HB3	24408	-21.230	23.28	2.835	0.476	257
	HD1	21488	0.190	10.5	6.921	0.368	254
	HD2	18418	0.5522	10.499	6.918	0.371	219
	HE1	20361	0.08	11.8	6.691	0.304	182
	HE2	17562	0.43	11.7	6.691	0.314	155
	HH	486	-0.788	31	9.030	2.067	5
	C	25593	2.200	184.78	175.400	4.440	22
	CA	35447	2.200	357.681	58.141	3.026	26
	CB	32870	18.38	338.686	39.279	3.024	54
	CD1	13240	19.40	141.572	132.380	5.242	69
	CD2	9075	3.492	139.644	132.389	5.205	51
	CE1	12999	40.435	182.764	117.745	3.962	112
	CE2	8959	34.1221	154.10	117.785	3.241	73
	CG	466	7.113	175.115	128.239	12.575	7
	CZ	338	6.839	165.718	155.833	12.682	3
	N	38914	0.2	818	120.692	11.233	37
VAL	H	89260	-0.41	15.050	8.266	0.676	430
	H1	1	8.025	8.025	8.025
	HA	58247	-2.83	54.971	4.166	0.623	132
	HB	54160	-27.480	31.75	1.981	0.440	425
	MG1	55132	-27.2	24.20	0.819	0.329	626
	MG2	54208	-27.2	56.56	0.802	0.421	296
	C	58003	1	205.699	175.651	3.255	33
	CA	79377	-17.046	362.057	62.506	3.161	110
	CB	73578	15.597025	331.747	32.698	2.231	156
	CG1	49138	-7.4	321.185	21.536	2.355	94
	CG2	47508	-5.648	320.420	21.347	2.451	95
	N	86384	0.2	529	121.136	7.048	92