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	106331	-0.914	131.25	8.195	0.894	135
	HA	66306	-2.52	17.870	4.243	0.439	1293
	HN	1	8.32	8.32	8.320
	MB	64255	-14.040	5.48	1.353	0.275	1170
	C	68804	0.037	187.2	177.745	3.514	44
	CA	93746	17.007	354.698	53.145	2.638	95
	CB	89003	-40.993	318.868	19.031	2.880	218
	N	102153	0.049	766	123.376	5.689	118
ARG	H	69851	0.011	178	8.241	0.987	47
	HA	45157	1.212	12.57	4.287	0.465	545
	HB2	40753	-4.78	27.530	1.789	0.307	533
	HB3	38486	-2.880	27.530	1.760	0.318	555
	HD2	35672	-6.44	5.0	3.108	0.263	710
	HD3	32474	-0.690	44.092	3.094	0.363	393
	HE	12020	1.150	116.661	7.441	2.710	7
	HG2	36307	-1.45	4.2	1.558	0.282	669
	HG3	33646	-1.298	5.47	1.541	0.297	695
	HH11	1009	4.41	11.7	6.933	0.567	22
	HH12	772	4.41	10.727	6.881	0.533	18
	HH21	866	1.233	11.352	6.827	0.643	19
	HH22	712	1.233	60.1410	6.907	2.096	1
	C	42994	0.174	184.96	176.428	3.180	14
	CA	60542	8.369	358.124	56.769	3.174	66
	CB	56099	15.013	329.120	30.672	2.400	157
	CD	31175	18.9350	342.642	43.199	2.791	48
	CG	30972	0.000	328.290	27.248	2.905	58
	CZ	880	43.199	184.497	160.085	6.983	9
	N	65499	0.125	433.808	120.855	4.563	110
	NE	7464	-23.150	149.1080	89.919	13.492	60
	NH1	304	6.450	124.7890	78.866	13.552	6
	NH2	263	66.2	128.470	78.770	13.982	7
ASN	H	57735	0.008	118.641	8.354	1.905	28
	HA	37082	0.896	7.110	4.659	0.360	516
	HB2	34625	-0.827	8.883	2.799	0.334	554
	HB3	33404	-0.948	5.958	2.743	0.357	563
	HD21	25732	0.687	111.320	7.336	0.824	53
	HD22	25403	0.905	111.320	7.144	0.840	117
	C	36314	0.114	187.551	175.218	3.434	21
	CA	50902	2.200	354.022	53.529	3.281	37
	CB	48022	1.9620	342.798	38.713	3.339	54
	CG	3023	0.000	185.503	176.235	8.699	12
	N	54730	0.041	426.314	118.931	5.246	41
	ND2	22282	21.038	1114.29	112.874	12.094	12
ASP	H	83034	-0.35	25.876	8.296	0.580	708
	HA	52035	-3.75	8.66	4.583	0.324	763
	HB2	48274	-5.2	37.4	2.716	0.491	104
	HB3	46304	-1.46	37.2	2.666	0.498	122
	HD2	22	0.968	12.30	5.611	3.198
	C	53151	0.106	184.14	176.363	3.411	28
	CA	73111	5.630	354.531	54.673	2.605	80
	CB	68966	9.7	341.273	40.880	2.422	181
	CG	1159	2.637	188.215	177.394	17.306	14
	N	80163	0.061	428.093	120.719	4.494	126
CYS	H	27726	3.723	12.660	8.374	0.693	165
	HA	21506	-9.858	43.5	4.677	0.942	73
	HB2	20645	-39.82	363.580	3.118	6.048	43
	HB3	20096	-44.2	363.580	3.043	5.486	43
	HG	294	-1.830	10.700	2.080	1.386	6
	C	13415	1.000	187.591	174.740	3.298	10
	CA	20358	30.6688	90.374	57.979	3.492	24
	CB	19341	17.850	111.008	33.475	6.666	21
	N	22485	-147	628	120.341	16.782	82
GLN	H	60591	0.000	122.824	8.243	1.857	23
	HA	37511	0.000	29.948	4.264	0.467	380
	HB2	33860	-1.514	10.461	2.043	0.273	455
	HB3	32145	-1.4980	20.9	2.014	0.319	384
	HE21	23656	-3.41	23.893	7.222	0.498	199
	HE22	23361	0.000	113.695	7.038	0.851	36
	HG2	31475	-1.76	33.5990	2.314	0.329	374
	HG3	29123	-1.395	34.946	2.295	0.352	412
	C	39134	0.069	1755.998	176.323	8.690	16
	CA	53781	1.733	356.830	56.537	2.528	53
	CB	49962	1.843	328.286	29.178	2.401	168
	CD	3006	6.789	190.624	179.340	7.131	7
	CG	28400	0.000	333.032	33.807	2.444	45
	N	58451	0.000	418.059	120.002	4.392	115
	NE2	21308	33.9	412.160	111.875	2.908	71
GLU	H	107146	0.008	123.2260	8.330	0.796	257
	HA	67672	0.433	8.02	4.239	0.409	1248
	HB2	60900	-1.470	4.82	2.018	0.220	872
	HB3	57248	-1.633	8.095	1.995	0.226	826
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	55999	-0.674	4.69	2.265	0.219	936
	HG3	52084	-0.10	4.69	2.246	0.222	837
	C	69594	0.074	184.71	176.839	4.026	46
	CA	94262	1.056	360.826	57.314	3.101	84
	CB	87800	9.08	330.834	29.993	2.953	139
	CD	1227	0.000	198.609	181.241	13.526	8
	CG	50750	6.16	337.230	36.141	2.820	70
	N	103711	0.044	422.043	120.751	4.480	143
GLY	H	105349	-15.3	121.881	8.328	0.867	469
	H1	2	8.373	8.677	8.525	0.215
	HA2	65003	-3.4	8.64	3.958	0.397	1051
	HA3	61673	-3.936	43.9930	3.890	0.431	877
	C	66843	1.000	189.533	173.830	3.526	65
	CA	93372	2.200	344.994	45.367	2.090	191
	N	100208	0.2	791	109.638	6.520	285
HIS	H	29481	-0.3	177.991	8.258	1.223	40
	HA	19462	0.676	11.38	4.615	0.553	244
	HB2	18061	-2.168	45.897	3.153	1.070	132
	HB3	17496	-6.2	38.5	3.096	1.042	140
	HD1	1112	-15	86.5	9.835	8.233	27
	HD2	12567	-25.85	67.8	7.137	3.139	90
	HE1	9846	-26.6	134.811	7.841	2.446	73
	HE2	423	-15	76.4	11.071	7.584	11
	C	18231	1.000	184.204	175.135	4.518	16
	CA	26153	11.40	355.084	56.494	3.250	67
	CB	24435	13.496	329.046	30.314	3.030	78
	CD2	8295	7.19	159.946	119.918	5.481	59
	CE1	6483	8.198	166.282	137.258	5.498	62
	CG	329	18.669	139.83	131.479	8.734	3
	N	27868	0.2	427.146	119.687	5.065	47
	ND1	895	31.026	261.013	190.990	33.552	2
	NE2	805	17.0	257.572	180.659	19.986	21
ILE	H	72089	0.008	11.871	8.257	0.688	386
	HA	45643	-9.0	173.538	4.162	0.971	7
	HB	42762	-2.442	38.700	1.785	0.389	248
	HG12	38671	-10.1	5.56	1.264	0.446	305
	HG13	37157	-10.1	9.71	1.196	0.478	281
	MD	44185	-4.15	13.891	0.674	0.325	703
	MG	40982	-3.919	6.23	0.770	0.301	657
	C	46084	0	187.551	175.836	4.298	32
	CA	63738	20.877	362.184	61.635	3.252	67
	CB	59014	-34.477	339.785	38.557	2.790	106
	CD1	40319	1.358	314.600	13.488	3.297	118
	CG1	35051	8.0	329.288	27.765	3.204	169
	CG2	37327	0.79	317.615	17.598	3.131	126
	N	69515	0.0000	531	121.435	5.846	135
LEU	H	120147	-0.3	119.596	8.218	0.722	412
	H1	1	7.340	7.340	7.340
	HA	75429	0.000	119.411	4.300	0.626	83
	HB2	68982	-1.825	8.02	1.607	0.358	896
	HB3	66069	-1.825	1579.0	1.549	6.149	1
	HG	60429	-2.08	5.965	1.503	0.348	753
	HN	2	7.62	7.76	7.690	0.099
	MD1	71033	-3.42	30.176	0.747	0.327	1130
	MD2	68411	-3.42	24.59	0.729	0.382	670
	C	76824	0.071	189.78	177.014	3.476	32
	CA	105960	1.056	158.320	55.648	2.208	213
	CB	98346	7.439	93.180	42.220	1.985	677
	CD1	62469	0.438	120.700	24.651	2.004	238
	CD2	59700	0.280	116.300	24.132	2.079	184
	CG	53659	0.000	75.280	26.805	1.458	413
	N	115396	0.044	627	121.948	7.311	114
LYS	H	101370	0.002	123.7085	8.191	1.514	35
	HA	65351	-0.118	33.308	4.256	0.465	615
	HB2	58565	-1.416	10.94	1.775	0.263	956
	HB3	55045	-3.038	9.43	1.748	0.278	905
	HD2	46777	-1.6800	119.620	1.608	0.616	40
	HD3	41969	-2.02	29.047	1.597	0.270	608
	HE2	46097	-0.493	42.02	2.911	0.280	543
	HE3	40557	-0.046	7.344	2.904	0.220	860
	HG2	52762	-1.654	8.362	1.364	0.270	1060
	HG3	48671	-1.83	5.575	1.349	0.279	1016
	HZ	5	7.666	7.989	7.826	0.158
	C	62171	0.112	996.253	176.630	5.300	39
	CA	86415	1.155	359.222	56.943	3.050	78
	CB	80365	-26.686	332.988	32.767	2.760	116
	CD	43080	0.834	329.284	28.995	2.522	82
	CE	41449	-0.130	342.334	41.927	2.900	73
	CG	45857	12.109	325.487	24.953	2.980	98
	N	95448	0.041	427.245	121.063	4.741	153
	NZ	363	1.950	177.2	50.602	32.891	3
	QZ	1824	-10.9	10.506	7.348	1.007	47
MET	H	28451	-0.21	177	8.257	1.168	23
	HA	18647	-0.93	313.565	4.410	2.314	1
	HB2	16628	-27.312	33.750	2.026	0.561	93
	HB3	15623	-27.312	12.94	1.996	0.505	120
	HG2	15238	-33.86	32.7	2.382	1.393	49
	HG3	14391	-33.86	31.7	2.356	1.500	49
	ME	12030	-24.86	10.2000	1.787	1.470	89
	C	18940	2.200	185.212	176.200	3.186	7
	CA	26600	25.7283	85.327	56.116	2.266	64
	CB	24479	0.2	332.173	32.955	3.052	58
	CE	10997	0.000	317.645	17.238	3.992	56
	CG	13279	2.30	332.686	32.064	3.089	33
	N	27713	0.000	428.252	120.117	4.843	46
PHE	H	51283	-0.5	12.357	8.330	0.729	331
	HA	32267	1.33	59.70	4.614	0.710	29
	HB2	29980	-0.463	7.979	2.994	0.378	406
	HB3	29208	-0.212	12.72	2.936	0.396	432
	HD1	24837	0.603	12.154	7.039	0.392	246
	HD2	21092	0.603	12.154	7.041	0.404	206
	HE1	21611	-2.838	14.080	7.065	0.442	181
	HE2	18575	0	12.9	7.064	0.437	169
	HZ	15061	-7.14	43.623	6.996	0.699	122
	C	32400	0.088	184.929	175.448	2.898	13
	CA	44926	4.917	363.618	58.101	3.634	42
	CB	41952	2.161	341.700	39.913	3.396	56
	CD1	15085	7.160	148.7280	131.203	5.760	73
	CD2	10642	7.160	140.309	131.346	4.377	36
	CE1	13089	0.000	149.609	130.349	5.709	63
	CE2	9237	7.307	149.609	130.543	4.083	37
	CG	524	7.229	156.3	137.477	10.486	4
	CZ	9716	7.351	165.611	129.034	4.138	35
	N	48952	0.067	422.843	120.388	5.387	71
PRO	H	16	7.264	9.521	8.543	0.592
	H2	5	8.070	9.673	8.756	0.710
	HA	37027	0.636	135.80	4.386	0.768	51
	HB2	34161	-1.501	5.63	2.069	0.369	609
	HB3	33130	-3.48	6.10	1.998	0.380	614
	HD2	31406	-6.56	7.67	3.637	0.439	462
	HD3	30297	-6.56	8.353	3.603	0.459	560
	HG2	30545	-2.35	7.395	1.919	0.339	734
	HG3	28364	-1.520	4.92	1.895	0.349	681
	C	35378	0	183.517	176.663	4.027	31
	CA	49768	0	363.087	63.326	3.377	93
	CB	46177	0	333.586	31.877	2.932	80
	CD	27991	1.155	350.648	50.344	3.057	66
	CG	27950	2.436	327.402	27.266	3.539	44
	N	3008	0.140	430	134.821	20.999	39
SER	H	88717	-15.3	116.95709	8.275	0.692	394
	HA	56457	1.277	58.739	4.474	0.466	526
	HB2	51424	0.61	9.182	3.868	0.275	808
	HB3	47659	0.61	41.7	3.845	0.335	564
	HG	1085	0.13	11.36	5.387	1.176	26
	HN	1	7.91	7.91	7.910
	C	57514	0.000	197.1	174.556	3.599	41
	CA	80355	4.331	656.505	58.680	3.404	63
	CB	74189	-939.2800	365.087	63.725	4.564	183
	N	85001	0.000	416.964	116.295	4.076	304
THR	H	78272	0.02	21.7	8.226	0.631	682
	HA	49389	0.87	7.468	4.448	0.476	296
	HB	44999	0.087	71.587	4.169	0.630	93
	HG1	1859	-1.783	11.01	5.149	1.446	30
	MG	45027	-12.1	16.3	1.139	0.272	594
	C	49451	4.780	185.918	174.460	3.875	38
	CA	68948	0.971	92.659	62.195	2.716	131
	CB	63583	-939.2800	629.206	69.606	5.187	170
	CG2	38794	7.177	175.6	21.591	1.844	127
	N	75092	0.0	402	115.371	6.069	82
TRP	H	16916	3.421	17.315	8.264	0.783	111
	HA	10894	2.043	172.573	4.688	1.694	2
	HB2	10249	0.42	5.35	3.177	0.346	156
	HB3	9954	-0.3776	7.972	3.118	0.371	155
	HD1	9041	1.880	10.75	7.128	0.361	143
	HE1	10280	-1.279	131.711	10.099	1.379	49
	HE3	7832	1.85	12.233	7.302	0.513	139
	HH2	7780	2.84	10.900	6.958	0.446	131
	HZ2	8452	2.63	10.81	7.269	0.403	124
	HZ3	7550	0.76	8.898	6.855	0.462	97
	C	10231	2.500	184.30	176.033	5.561	12
	CA	14311	2.966	362.099	57.738	4.488	14
	CB	13176	1.6	328.795	30.043	4.454	23
	CD1	5790	30.236	183.141	126.352	4.297	24
	CD2	199	1.578	155.174	126.678	14.721	3
	CE2	274	56.4176	177.710	137.337	9.350	6
	CE3	4839	-10.872	174.807	120.216	5.315	29
	CG	284	4.174	129.700	110.290	8.731	4
	CH2	5119	-6.333	160.818	123.569	4.806	22
	CZ2	5518	7.107	159.041	114.076	4.417	32
	CZ3	4865	-8.702	161.540	121.185	4.475	22
	N	15590	6.712	423.160	121.620	5.724	15
	NE1	8440	0.53	435.960	129.276	5.983	36
TYR	H	44144	0.02	12.34	8.285	0.734	223
	HA	27696	0.442	7.160	4.608	0.558	230
	HB2	25693	-21.230	23.28	2.898	0.456	219
	HB3	25045	-21.230	23.28	2.835	0.474	266
	HD1	21992	0.190	10.5	6.922	0.366	260
	HD2	18866	0.5522	10.499	6.919	0.369	229
	HE1	20828	0.08	11.8	6.691	0.302	186
	HE2	17981	0.43	11.7	6.692	0.312	161
	HH	497	-0.788	31	9.051	2.090	5
	C	27140	2.200	184.78	175.405	4.347	23
	CA	37638	2.200	357.681	58.129	2.992	29
	CB	34781	18.38	338.686	39.277	2.983	58
	CD1	13583	19.40	141.572	132.389	5.213	70
	CD2	9322	3.492	139.644	132.402	5.141	53
	CE1	13323	40.435	182.764	117.738	4.010	113
	CE2	9200	34.1221	154.10	117.788	3.202	73
	CG	480	7.113	175.115	128.267	12.396	7
	CZ	350	6.839	165.718	155.878	12.466	3
	N	41532	0.2	818	120.672	10.935	38
VAL	H	94786	-0.41	15.050	8.266	0.674	444
	H1	1	8.025	8.025	8.025
	HA	59916	-2.83	54.971	4.165	0.621	135
	HB	55638	-27.480	31.75	1.981	0.437	439
	MG1	56731	-27.2	24.20	0.819	0.330	645
	MG2	55828	-27.2	56.56	0.802	0.417	319
	C	61261	1	205.699	175.645	3.253	36
	CA	84100	-17.046	362.057	62.494	3.140	116
	CB	77693	15.597025	331.747	32.695	2.209	164
	CG1	50773	-7.4	321.185	21.528	2.331	94
	CG2	49108	-5.648	320.420	21.344	2.427	96
	N	91910	0.2	529	121.139	6.947	100