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	110588	-0.914	131.25	8.196	0.884	147
	H1	1	7.401	7.401	7.401
	HA	67750	-2.52	17.870	4.243	0.439	1326
	HN	1	8.32	8.32	8.320
	MB	66057	-14.040	11.3746	1.352	0.278	1175
	C	71353	0.037	187.2	177.743	3.471	45
	CA	97302	17.007	354.698	53.140	2.616	97
	CB	92750	-40.993	318.868	19.028	2.842	221
	N	106471	0.049	766	123.387	5.641	125
ARG	H	72690	0.011	178	8.240	0.975	52
	HA	46197	1.212	12.57	4.287	0.464	571
	HB2	41631	-4.78	27.530	1.789	0.306	547
	HB3	39276	-2.880	27.530	1.759	0.318	568
	HD2	36436	-6.44	5.0	3.108	0.263	719
	HD3	33153	-0.690	44.092	3.094	0.360	398
	HE	12261	1.150	116.661	7.439	2.684	7
	HG2	37079	-1.45	4.2	1.558	0.282	683
	HG3	34337	-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	44674	0.174	184.96	176.426	3.141	14
	CA	62854	8.369	358.124	56.760	3.144	66
	CB	58261	15.013	329.120	30.665	2.379	172
	CD	31911	18.9350	342.642	43.197	2.763	48
	CG	31723	0.000	328.290	27.244	2.875	58
	CZ	894	43.199	184.497	160.098	6.942	9
	N	68280	0.125	433.808	120.866	4.533	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	59966	0.008	118.641	8.352	1.873	31
	HA	37897	0.896	7.110	4.659	0.359	520
	HB2	35355	-0.827	8.883	2.798	0.333	574
	HB3	34107	-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	37602	0.114	187.551	175.215	3.323	21
	CA	52709	2.200	354.022	53.523	3.242	38
	CB	49761	1.9620	342.798	38.706	3.295	55
	CG	3082	0.000	185.503	176.246	8.618	12
	N	56935	0.041	426.314	118.937	5.209	44
	ND2	22679	21.038	1114.29	112.875	11.991	12
ASP	H	86199	-0.35	25.876	8.295	0.580	741
	H1	1	8.133	8.133	8.133
	HA	53093	-3.75	8.66	4.582	0.323	782
	HB2	49219	-5.2	37.4	2.715	0.488	107
	HB3	47162	-1.46	37.2	2.666	0.495	128
	HD2	23	0.968	12.30	5.509	3.163
	C	54973	0.106	184.14	176.356	3.368	28
	CA	75700	5.630	354.531	54.667	2.585	86
	CB	71449	9.7	341.273	40.879	2.398	190
	CG	1185	2.637	188.215	177.318	17.663	15
	N	83275	0.061	428.093	120.727	4.462	132
CYS	H	28648	3.723	12.660	8.373	0.693	166
	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	13866	1.000	187.591	174.730	3.266	10
	CA	21078	30.6688	90.374	57.973	3.491	24
	CB	20020	17.850	111.008	33.455	6.659	21
	N	23311	-147	628	120.335	16.502	82
GLN	H	63590	0.000	122.824	8.243	1.817	24
	HA	38347	0.000	29.948	4.264	0.466	398
	HB2	34584	-1.514	10.461	2.042	0.273	465
	HB3	32815	-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	32133	-1.76	33.5990	2.314	0.327	385
	HG3	29731	-1.395	34.946	2.294	0.352	431
	C	40518	0.069	1755.998	176.313	8.547	16
	CA	55782	1.733	356.830	56.525	2.513	55
	CB	51855	1.843	328.286	29.170	2.379	173
	CD	3066	6.789	190.624	179.336	7.064	7
	CG	29081	0.000	333.032	33.801	2.424	46
	N	61419	0.000	418.059	120.030	4.339	120
	NE2	21685	33.9	412.160	111.878	2.893	71
GLU	H	111202	0.008	123.2260	8.330	0.789	277
	HA	69195	0.433	8.02	4.239	0.409	1274
	HB2	62207	-1.470	4.82	2.018	0.220	887
	HB3	58408	-1.633	8.095	1.995	0.225	839
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	57136	-0.674	4.69	2.264	0.219	947
	HG3	53105	-0.10	4.69	2.246	0.221	866
	C	72033	0.074	184.71	176.837	3.972	46
	CA	97609	1.056	360.826	57.309	3.070	87
	CB	90944	9.08	330.834	29.988	2.917	144
	CD	1260	0.000	198.609	181.275	13.353	8
	CG	51942	6.16	337.230	36.138	2.796	71
	N	107729	0.044	422.043	120.760	4.446	147
GLY	H	109841	-15.3	121.881	8.326	0.856	502
	H1	2	8.373	8.677	8.525	0.215
	HA2	66393	-3.4	8.64	3.958	0.397	1076
	HA3	62910	-3.936	43.9930	3.890	0.430	896
	C	69192	1.000	189.533	173.829	3.490	68
	CA	96787	2.200	344.994	45.364	2.067	193
	N	104719	0.2	791	109.635	6.435	301
HIS	H	30597	-0.3	177.991	8.258	1.207	43
	H2	1	7.839	7.839	7.839
	HA	19911	0.676	11.38	4.614	0.550	247
	HB2	18469	-2.168	45.897	3.152	1.059	134
	HB3	17887	-6.2	38.5	3.094	1.032	141
	HD1	1140	-15	86.5	9.811	8.137	29
	HD2	12808	-25.85	67.8	7.136	3.110	90
	HE1	10013	-26.6	134.811	7.843	2.427	85
	HE2	440	-15	76.4	10.978	7.453	11
	C	18836	1.000	184.204	175.132	4.457	16
	CA	27071	11.40	355.084	56.487	3.221	68
	CB	25297	13.496	329.046	30.316	3.001	84
	CD2	8467	7.19	159.946	119.921	5.442	59
	CE1	6618	8.198	166.282	137.261	5.450	62
	CG	338	18.669	139.83	131.549	8.650	3
	N	28969	0.2	427.146	119.700	5.031	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	74903	0.008	11.871	8.255	0.687	403
	HA	46611	-9.0	173.538	4.163	0.964	7
	HB	43634	-2.442	38.700	1.785	0.387	253
	HG12	39420	-10.1	5.56	1.263	0.445	310
	HG13	37882	-10.1	9.71	1.196	0.476	284
	MD	45473	-4.15	13.891	0.674	0.324	732
	MG	41833	-3.919	6.23	0.770	0.301	677
	C	47748	0	187.551	175.835	4.238	32
	CA	66072	20.877	362.184	61.633	3.237	69
	CB	61157	-34.477	339.785	38.553	2.768	120
	CD1	41666	1.358	314.600	13.485	3.257	118
	CG1	35908	8.0	329.288	27.760	3.180	177
	CG2	38271	0.79	317.615	17.594	3.100	130
	N	72375	0.0000	531	121.431	5.845	142
LEU	H	124907	-0.3	119.596	8.218	0.720	425
	H1	6	7.340	8.484	8.204	0.446
	HA	76978	0.000	119.411	4.300	0.623	92
	HB2	70325	-1.825	8.02	1.607	0.358	908
	HB3	67327	-1.825	1579.0	1.548	6.091	1
	HG	61574	-2.08	26.85	1.503	0.363	664
	HN	2	7.62	7.76	7.690	0.099
	MD1	73196	-3.42	30.176	0.747	0.337	1069
	MD2	70516	-3.42	24.59	0.729	0.390	638
	C	79611	0.071	189.78	177.013	3.434	32
	CA	109894	1.056	158.320	55.648	2.205	223
	CB	101927	7.439	93.180	42.210	1.989	711
	CD1	64615	0.438	120.700	24.649	1.994	248
	CD2	61740	0.280	116.300	24.130	2.067	188
	CG	54846	0.000	75.280	26.803	1.454	423
	N	120144	0.044	627	121.952	7.249	126
LYS	H	104986	0.002	123.7085	8.190	1.492	35
	HA	66699	-0.118	33.308	4.256	0.464	634
	HB2	59720	-1.416	10.94	1.775	0.262	974
	HB3	56114	-3.038	9.43	1.748	0.278	932
	HD2	47682	-1.6800	119.620	1.608	0.611	40
	HD3	42777	-2.02	29.047	1.597	0.269	620
	HE2	46962	-0.493	42.02	2.911	0.279	557
	HE3	41368	-0.046	7.344	2.904	0.220	874
	HG2	53773	-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	64189	0.112	996.253	176.626	5.227	39
	CA	89338	1.155	359.222	56.941	3.024	80
	CB	83074	-26.686	332.988	32.764	2.735	126
	CD	43948	0.834	329.284	28.996	2.506	87
	CE	42302	-0.130	342.334	41.926	2.874	74
	CG	46808	12.109	325.487	24.951	2.953	100
	N	98954	0.041	427.245	121.065	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	29510	-0.21	177	8.258	1.152	24
	H1	1	8.237	8.237	8.237
	HA	19009	-0.93	313.565	4.409	2.293	1
	HB2	16945	-27.312	33.750	2.025	0.558	94
	HB3	15908	-27.312	12.94	1.996	0.503	121
	HG2	15515	-33.86	32.7	2.381	1.381	51
	HG3	14645	-33.86	31.7	2.357	1.488	49
	ME	12329	-24.86	10.2000	1.788	1.453	89
	C	19616	2.200	185.212	176.197	3.152	7
	CA	27609	25.7283	85.327	56.115	2.267	64
	CB	25389	0.2	332.173	32.953	3.021	58
	CE	11293	0.000	317.645	17.235	3.944	56
	CG	13574	2.30	332.686	32.061	3.063	33
	N	28806	0.000	428.252	120.143	4.909	50
PHE	H	53255	-0.5	12.357	8.332	0.728	347
	HA	32984	1.33	59.70	4.612	0.707	31
	HB2	30660	-0.463	7.979	2.993	0.378	412
	HB3	29868	-0.212	12.72	2.935	0.396	439
	HD1	25359	0.603	12.154	7.038	0.391	254
	HD2	21550	0.603	12.154	7.040	0.403	212
	HE1	22028	-2.838	14.080	7.064	0.441	185
	HE2	18934	0	12.9	7.063	0.436	171
	HZ	15337	-7.14	43.623	6.994	0.696	122
	C	33541	0.088	184.929	175.446	2.871	13
	CA	46531	4.917	363.618	58.101	3.598	44
	CB	43459	2.161	341.700	39.904	3.356	57
	CD1	15411	7.160	148.7280	131.207	5.703	73
	CD2	10848	7.160	140.309	131.346	4.341	37
	CE1	13341	0.000	149.609	130.347	5.684	64
	CE2	9380	7.307	149.609	130.541	4.058	37
	CG	538	7.229	156.3	137.447	10.358	4
	CZ	9912	7.351	165.611	129.035	4.118	37
	N	50868	0.067	422.843	120.401	5.419	76
PRO	H	19	7.264	9.521	8.511	0.546
	H2	5	8.070	9.673	8.756	0.710
	HA	37903	0.636	135.80	4.386	0.760	52
	HB2	34900	-1.501	5.63	2.069	0.368	618
	HB3	33851	-3.48	6.10	1.997	0.380	625
	HD2	32068	-6.56	7.67	3.637	0.438	474
	HD3	30930	-6.56	8.353	3.603	0.458	574
	HG2	31188	-2.35	7.395	1.918	0.338	751
	HG3	28958	-1.520	4.92	1.895	0.348	697
	C	36745	0	183.517	176.665	3.961	31
	CA	51662	0	363.087	63.322	3.328	98
	CB	47908	0	333.586	31.872	2.887	81
	CD	28711	1.155	350.648	50.341	3.024	66
	CG	28709	2.436	327.402	27.271	3.607	48
	N	3238	0.140	430	134.731	20.364	39
SER	H	93117	-15.3	116.95709	8.275	0.688	408
	H1	1	7.930	7.930	7.930
	HA	57723	1.277	58.739	4.474	0.464	552
	HB2	52502	0.61	9.182	3.868	0.274	829
	HB3	48636	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	59902	0.000	197.1	174.554	3.540	42
	CA	83647	4.331	656.505	58.673	3.357	63
	CB	77279	-939.2800	365.087	63.725	4.483	186
	N	89461	0.000	416.964	116.314	4.075	321
THR	H	81582	0.0000	21.7	8.226	0.631	694
	H1	1	8.810	8.810	8.810
	HA	50378	0.87	7.468	4.448	0.475	299
	HB	45867	0.087	71.587	4.169	0.625	98
	HG1	1875	-1.783	11.01	5.140	1.453	27
	MG	46094	-12.1	16.3	1.138	0.271	607
	C	51304	4.780	185.918	174.458	3.819	39
	CA	71595	0.971	92.659	62.197	2.709	136
	CB	66047	-939.2800	629.206	69.607	5.100	171
	CG2	39945	7.177	175.6	21.590	1.828	130
	N	78462	0.0	402	115.380	6.045	89
TRP	H	17742	3.421	17.315	8.264	0.784	113
	HA	11167	2.043	172.573	4.688	1.676	2
	HB2	10506	0.42	5.35	3.175	0.346	159
	HB3	10202	-0.3776	7.972	3.115	0.372	153
	HD1	9260	1.880	10.75	7.128	0.361	147
	HE1	10635	-1.279	131.711	10.099	1.360	51
	HE3	8011	1.85	12.233	7.301	0.515	152
	HH2	7958	2.84	10.900	6.959	0.444	132
	HZ2	8647	2.63	10.81	7.270	0.401	125
	HZ3	7727	0.76	8.898	6.856	0.460	98
	C	10610	2.500	184.30	176.040	5.476	12
	CA	14877	2.966	362.099	57.733	4.439	16
	CB	13711	1.6	328.795	30.030	4.391	23
	CD1	5943	30.236	183.141	126.335	4.273	26
	CD2	206	1.578	155.174	126.765	14.478	3
	CE2	279	56.4176	177.710	137.361	9.268	6
	CE3	4964	-10.872	174.807	120.201	5.291	30
	CG	292	4.174	129.700	110.294	8.612	4
	CH2	5252	-6.333	160.818	123.555	4.839	25
	CZ2	5661	7.107	159.041	114.080	4.394	33
	CZ3	4993	-8.702	161.540	121.172	4.512	23
	N	16400	6.712	423.160	121.633	5.852	20
	NE1	8748	0.53	435.960	129.278	5.886	38
TYR	H	46423	0.02	117.5936	8.284	0.890	73
	H1	1	8.359	8.359	8.359
	HA	28303	0.442	7.160	4.607	0.558	233
	HB2	26240	-21.230	23.28	2.899	0.454	225
	HB3	25574	-21.230	23.28	2.835	0.472	272
	HD1	22427	0.190	10.5	6.921	0.365	267
	HD2	19250	0.5522	10.499	6.918	0.368	231
	HE1	21224	0.08	11.8	6.691	0.300	190
	HE2	18333	0.43	11.7	6.691	0.310	165
	HH	503	-0.788	31	9.058	2.079	5
	C	28079	2.200	184.78	175.408	4.289	23
	CA	39011	2.200	357.681	58.132	2.977	30
	CB	36030	18.38	338.686	39.269	2.956	60
	CD1	13850	19.40	141.572	132.393	5.173	72
	CD2	9508	3.492	139.7599743	132.404	5.105	56
	CE1	13581	40.435	182.764	117.742	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	43814	0.2	818	120.646	10.700	40
VAL	H	98587	-0.41	15.050	8.266	0.673	457
	H1	2	8.025	8.194	8.110	0.120
	HA	61108	-2.83	54.971	4.164	0.620	139
	HB	56709	-27.480	31.75	1.981	0.435	451
	MG1	58351	-27.2	24.20	0.818	0.331	651
	MG2	57398	-27.2	56.56	0.802	0.414	338
	C	63197	1	205.699	175.644	3.220	36
	CA	86885	-17.046	362.057	62.494	3.129	119
	CB	80276	15.597025	331.747	32.688	2.195	166
	CG1	52343	-7.4	321.185	21.527	2.306	97
	CG2	50595	-5.648	320.420	21.344	2.406	97
	N	95698	0.2	529	121.148	6.881	109