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	106292	-0.914	131.25	8.195	0.894	135
	HA	66292	-2.52	17.870	4.243	0.438	1301
	HN	1	8.32	8.32	8.320
	MB	64241	-14.040	5.48	1.353	0.275	1169
	C	68772	0.037	187.2	177.745	3.514	44
	CA	93706	17.007	354.698	53.145	2.639	95
	CB	88963	-40.993	318.868	19.031	2.880	218
	N	102114	0.049	766	123.375	5.690	118
ARG	H	69805	0.011	178	8.241	0.987	47
	HA	45139	1.212	12.57	4.287	0.465	544
	HB2	40737	-4.78	27.530	1.789	0.307	533
	HB3	38471	-2.880	27.530	1.760	0.318	555
	HD2	35660	-6.44	5.0	3.108	0.264	703
	HD3	32462	-0.690	44.092	3.094	0.363	393
	HE	12017	1.150	116.661	7.441	2.710	7
	HG2	36292	-1.45	4.2	1.558	0.282	669
	HG3	33633	-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	42970	0.174	184.96	176.428	3.181	14
	CA	60496	8.369	358.124	56.770	3.174	66
	CB	56053	15.013	329.120	30.673	2.400	157
	CD	31161	18.9350	342.642	43.199	2.792	48
	CG	30958	0.000	328.290	27.248	2.906	58
	CZ	880	43.199	184.497	160.085	6.983	9
	N	65453	0.125	433.808	120.854	4.564	110
	NE	7461	-23.150	149.1080	89.920	13.494	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	57683	0.008	118.641	8.354	1.906	27
	HA	37070	0.896	7.110	4.659	0.360	516
	HB2	34613	-0.827	8.883	2.799	0.334	554
	HB3	33392	-0.948	5.958	2.743	0.357	562
	HD21	25722	0.687	111.320	7.335	0.824	53
	HD22	25394	0.905	111.320	7.144	0.840	117
	C	36277	0.114	187.551	175.218	3.436	21
	CA	50848	2.200	354.022	53.530	3.282	37
	CB	47969	1.9620	342.798	38.714	3.341	54
	CG	3022	0.000	185.503	176.235	8.700	12
	N	54678	0.041	426.314	118.930	5.247	41
	ND2	22273	21.038	1114.29	112.874	12.096	12
ASP	H	83001	-0.35	25.876	8.296	0.580	708
	HA	52021	-3.75	8.66	4.583	0.324	762
	HB2	48260	-5.2	37.4	2.716	0.491	104
	HB3	46290	-1.46	37.2	2.666	0.498	122
	HD2	22	0.968	12.30	5.611	3.198
	C	53132	0.106	184.14	176.363	3.411	28
	CA	73077	5.630	354.531	54.674	2.604	78
	CB	68933	9.7	341.273	40.881	2.422	181
	CG	1159	2.637	188.215	177.394	17.306	14
	N	80130	0.061	428.093	120.719	4.494	126
CYS	H	27716	3.723	12.660	8.373	0.693	164
	HA	21502	-9.858	43.5	4.677	0.942	73
	HB2	20641	-39.82	363.580	3.118	6.049	43
	HB3	20092	-44.2	363.580	3.043	5.487	43
	HG	294	-1.830	10.700	2.080	1.386	6
	C	13411	1.000	187.591	174.740	3.299	10
	CA	20348	30.6688	90.374	57.979	3.492	24
	CB	19331	17.850	111.008	33.476	6.665	21
	N	22475	-147	628	120.339	16.785	82
GLN	H	60557	0.000	122.824	8.243	1.857	23
	HA	37502	0.000	29.948	4.264	0.467	380
	HB2	33851	-1.514	10.461	2.043	0.273	455
	HB3	32136	-1.4980	20.9	2.015	0.319	385
	HE21	23651	-3.41	23.893	7.222	0.498	199
	HE22	23356	0.000	113.695	7.038	0.851	36
	HG2	31466	-1.76	33.5990	2.314	0.329	374
	HG3	29115	-1.395	34.946	2.295	0.352	412
	C	39111	0.069	1755.998	176.323	8.692	16
	CA	53746	1.733	356.830	56.538	2.528	53
	CB	49927	1.843	328.286	29.178	2.401	168
	CD	3005	6.789	190.624	179.339	7.132	7
	CG	28389	0.000	333.032	33.807	2.445	45
	N	58417	0.000	418.059	120.002	4.393	115
	NE2	21303	33.9	412.160	111.875	2.908	71
GLU	H	107095	0.008	123.2260	8.330	0.796	257
	HA	67660	0.433	8.02	4.239	0.409	1247
	HB2	60888	-1.470	4.82	2.018	0.220	872
	HB3	57236	-1.633	8.095	1.995	0.226	826
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	55987	-0.674	4.69	2.265	0.219	936
	HG3	52073	-0.10	4.69	2.246	0.222	837
	C	69565	0.074	184.71	176.839	4.026	46
	CA	94211	1.056	360.826	57.315	3.101	84
	CB	87749	9.08	330.834	29.994	2.953	139
	CD	1227	0.000	198.609	181.241	13.526	8
	CG	50731	6.16	337.230	36.141	2.821	70
	N	103660	0.044	422.043	120.750	4.481	142
GLY	H	105247	-15.3	121.881	8.328	0.867	469
	H1	2	8.373	8.677	8.525	0.215
	HA2	64982	-3.4	8.64	3.958	0.397	1051
	HA3	61653	-3.936	43.9930	3.890	0.431	877
	C	66771	1.000	189.533	173.830	3.527	65
	CA	93268	2.200	344.994	45.368	2.090	191
	N	100106	0.2	791	109.639	6.522	283
HIS	H	29472	-0.3	177.991	8.258	1.224	40
	HA	19460	0.676	11.38	4.615	0.553	244
	HB2	18059	-2.168	45.897	3.153	1.070	132
	HB3	17494	-6.2	38.5	3.096	1.042	140
	HD1	1112	-15	86.5	9.835	8.233	27
	HD2	12565	-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	18227	1.000	184.204	175.136	4.518	16
	CA	26144	11.40	355.084	56.494	3.250	67
	CB	24427	13.496	329.046	30.314	3.030	78
	CD2	8293	7.19	159.946	119.918	5.482	59
	CE1	6483	8.198	166.282	137.258	5.498	62
	CG	329	18.669	139.83	131.479	8.734	3
	N	27859	0.2	427.146	119.688	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	72059	0.008	11.871	8.256	0.688	385
	HA	45632	-9.0	173.538	4.162	0.971	7
	HB	42751	-2.442	38.700	1.785	0.389	247
	HG12	38661	-10.1	5.56	1.264	0.446	305
	HG13	37147	-10.1	9.71	1.196	0.478	281
	MD	44174	-4.15	13.891	0.674	0.325	703
	MG	40971	-3.919	6.23	0.770	0.301	657
	C	46063	0	187.551	175.837	4.298	32
	CA	63708	20.877	362.184	61.636	3.252	67
	CB	58985	-34.477	339.785	38.557	2.790	106
	CD1	40308	1.358	314.600	13.488	3.297	118
	CG1	35040	8.0	329.288	27.765	3.205	168
	CG2	37316	0.79	317.615	17.598	3.132	126
	N	69485	0.0000	531	121.434	5.846	135
LEU	H	120091	-0.3	119.596	8.218	0.722	412
	H1	1	7.340	7.340	7.340
	HA	75406	0.000	119.411	4.300	0.626	83
	HB2	68959	-1.825	8.02	1.608	0.358	896
	HB3	66046	-1.825	1579.0	1.549	6.150	1
	HG	60408	-2.08	5.965	1.503	0.348	753
	HN	2	7.62	7.76	7.690	0.099
	MD1	71012	-3.42	30.176	0.747	0.327	1130
	MD2	68390	-3.42	24.59	0.729	0.382	669
	C	76786	0.071	189.78	177.014	3.477	32
	CA	105904	1.056	158.320	55.649	2.208	213
	CB	98290	7.439	93.180	42.220	1.985	676
	CD1	62448	0.438	120.700	24.651	2.005	236
	CD2	59679	0.280	116.300	24.132	2.079	184
	CG	53631	0.000	75.280	26.805	1.459	413
	N	115340	0.044	627	121.948	7.312	114
LYS	H	101326	0.002	123.7085	8.191	1.514	35
	HA	65335	-0.118	33.308	4.256	0.465	613
	HB2	58549	-1.416	10.94	1.775	0.263	955
	HB3	55029	-3.038	9.43	1.748	0.278	904
	HD2	46764	-1.6800	119.620	1.608	0.616	40
	HD3	41956	-2.02	29.047	1.597	0.270	608
	HE2	46084	-0.493	42.02	2.911	0.280	543
	HE3	40544	-0.046	7.344	2.904	0.220	859
	HG2	52750	-1.654	8.362	1.364	0.270	1059
	HG3	48657	-1.83	5.575	1.349	0.279	1014
	HZ	5	7.666	7.989	7.826	0.158
	C	62139	0.112	996.253	176.631	5.301	39
	CA	86371	1.155	359.222	56.944	3.050	78
	CB	80321	-26.686	332.988	32.767	2.761	116
	CD	43060	0.834	329.284	28.995	2.523	82
	CE	41431	-0.130	342.334	41.927	2.900	73
	CG	45836	12.109	325.487	24.953	2.980	98
	N	95404	0.041	427.245	121.062	4.741	153
	NZ	362	1.950	177.2	50.540	32.916	3
	QZ	1823	-10.9	10.506	7.348	1.007	47
MET	H	28427	-0.21	177	8.257	1.169	23
	HA	18641	-0.93	313.565	4.410	2.315	1
	HB2	16622	-27.312	33.750	2.026	0.561	93
	HB3	15617	-27.312	12.94	1.996	0.505	120
	HG2	15232	-33.86	32.7	2.382	1.393	49
	HG3	14386	-33.86	31.7	2.356	1.500	49
	ME	12025	-24.86	10.2000	1.787	1.470	89
	C	18921	2.200	185.212	176.201	3.187	7
	CA	26575	25.7283	85.327	56.118	2.266	64
	CB	24456	0.2	332.173	32.956	3.052	57
	CE	10991	0.000	317.645	17.238	3.993	56
	CG	13271	2.30	332.686	32.064	3.090	33
	N	27690	0.000	428.252	120.116	4.844	46
PHE	H	51239	-0.5	12.357	8.330	0.730	327
	HA	32254	1.33	59.70	4.614	0.710	29
	HB2	29967	-0.463	7.979	2.994	0.378	406
	HB3	29195	-0.212	12.72	2.936	0.396	431
	HD1	24827	0.603	12.154	7.039	0.392	246
	HD2	21082	0.603	12.154	7.041	0.404	206
	HE1	21603	-2.838	14.080	7.065	0.442	181
	HE2	18567	0	12.9	7.064	0.437	169
	HZ	15056	-7.14	43.623	6.996	0.699	122
	C	32376	0.088	184.929	175.448	2.898	13
	CA	44883	4.917	363.618	58.102	3.634	42
	CB	41908	2.161	341.700	39.913	3.397	56
	CD1	15075	7.160	148.7280	131.202	5.762	73
	CD2	10632	7.160	140.309	131.345	4.379	36
	CE1	13082	0.000	149.609	130.349	5.710	63
	CE2	9230	7.307	149.609	130.543	4.085	37
	CG	524	7.229	156.3	137.477	10.486	4
	CZ	9712	7.351	165.611	129.034	4.139	35
	N	48908	0.067	422.843	120.389	5.388	71
PRO	H	16	7.264	9.521	8.543	0.592
	H2	5	8.070	9.673	8.756	0.710
	HA	37018	0.636	135.80	4.386	0.768	51
	HB2	34152	-1.501	5.63	2.069	0.369	609
	HB3	33121	-3.48	6.10	1.998	0.380	614
	HD2	31397	-6.56	7.67	3.637	0.439	462
	HD3	30288	-6.56	8.353	3.603	0.459	560
	HG2	30536	-2.35	7.395	1.919	0.339	734
	HG3	28357	-1.520	4.92	1.895	0.349	681
	C	35362	0	183.517	176.663	4.028	31
	CA	49742	0	363.087	63.327	3.377	93
	CB	46151	0	333.586	31.878	2.933	80
	CD	27979	1.155	350.648	50.344	3.058	66
	CG	27938	2.436	327.402	27.266	3.539	44
	N	3005	0.140	430	134.832	21.007	39
SER	H	88666	-15.3	116.95709	8.275	0.692	394
	HA	56449	1.277	58.739	4.474	0.466	526
	HB2	51416	0.61	9.182	3.868	0.275	808
	HB3	47651	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	57479	0.000	197.1	174.556	3.600	41
	CA	80303	4.331	656.505	58.680	3.404	63
	CB	74139	-939.2800	365.087	63.725	4.565	183
	N	84950	0.000	416.964	116.295	4.077	303
THR	H	78236	0.02	21.7	8.226	0.631	682
	HA	49380	0.87	7.468	4.448	0.476	295
	HB	44990	0.087	71.587	4.169	0.630	93
	HG1	1859	-1.783	11.01	5.149	1.446	30
	MG	45018	-12.1	16.3	1.139	0.272	593
	C	49434	4.780	185.918	174.461	3.876	38
	CA	68910	0.971	92.659	62.196	2.716	131
	CB	63545	-939.2800	629.206	69.607	5.188	170
	CG2	38785	7.177	175.6	21.591	1.844	127
	N	75056	0.0	402	115.370	6.070	82
TRP	H	16907	3.421	17.315	8.264	0.783	111
	HA	10887	2.043	172.573	4.688	1.695	2
	HB2	10242	0.42	5.35	3.177	0.346	156
	HB3	9947	-0.3776	7.972	3.118	0.372	154
	HD1	9038	1.880	10.75	7.128	0.361	143
	HE1	10272	-1.279	131.711	10.099	1.379	49
	HE3	7829	1.85	12.233	7.303	0.513	139
	HH2	7776	2.84	10.900	6.958	0.446	130
	HZ2	8448	2.63	10.81	7.269	0.403	124
	HZ3	7548	0.76	8.898	6.855	0.462	97
	C	10224	2.500	184.30	176.034	5.562	12
	CA	14302	2.966	362.099	57.738	4.490	14
	CB	13167	1.6	328.795	30.044	4.455	23
	CD1	5787	30.236	183.141	126.352	4.298	24
	CD2	199	1.578	155.174	126.678	14.721	3
	CE2	274	56.4176	177.710	137.337	9.350	6
	CE3	4837	-10.872	174.807	120.215	5.316	29
	CG	284	4.174	129.700	110.290	8.731	4
	CH2	5115	-6.333	160.818	123.569	4.808	22
	CZ2	5514	7.107	159.041	114.076	4.419	32
	CZ3	4863	-8.702	161.540	121.185	4.476	22
	N	15581	6.712	423.160	121.618	5.725	15
	NE1	8432	0.53	435.960	129.276	5.986	36
TYR	H	44123	0.02	12.34	8.285	0.734	223
	HA	27683	0.442	7.160	4.608	0.558	230
	HB2	25680	-21.230	23.28	2.898	0.456	219
	HB3	25032	-21.230	23.28	2.835	0.474	266
	HD1	21982	0.190	10.5	6.922	0.366	260
	HD2	18856	0.5522	10.499	6.919	0.369	229
	HE1	20818	0.08	11.8	6.691	0.302	186
	HE2	17971	0.43	11.7	6.692	0.312	161
	HH	497	-0.788	31	9.051	2.090	5
	C	27124	2.200	184.78	175.405	4.348	23
	CA	37614	2.200	357.681	58.130	2.993	29
	CB	34757	18.38	338.686	39.277	2.983	58
	CD1	13574	19.40	141.572	132.388	5.215	70
	CD2	9313	3.492	139.644	132.401	5.143	53
	CE1	13314	40.435	182.764	117.737	4.011	113
	CE2	9191	34.1221	154.10	117.787	3.203	73
	CG	480	7.113	175.115	128.267	12.396	7
	CZ	350	6.839	165.718	155.878	12.466	3
	N	41511	0.2	818	120.672	10.937	38
VAL	H	94736	-0.41	15.050	8.266	0.674	444
	H1	1	8.025	8.025	8.025
	HA	59903	-2.83	54.971	4.165	0.621	135
	HB	55625	-27.480	31.75	1.981	0.437	438
	MG1	56718	-27.2	24.20	0.819	0.330	645
	MG2	55815	-27.2	56.56	0.802	0.417	318
	C	61232	1	205.699	175.646	3.253	36
	CA	84050	-17.046	362.057	62.496	3.140	116
	CB	77643	15.597025	331.747	32.695	2.209	164
	CG1	50760	-7.4	321.185	21.528	2.331	94
	CG2	49095	-5.648	320.420	21.344	2.427	96
	N	91860	0.2	529	121.139	6.948	100