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	112136	-0.914	131.25	8.197	0.879	150
	H1	1	7.401	7.401	7.401
	HA	68182	-2.52	17.870	4.243	0.439	1330
	HN	1	8.32	8.32	8.320
	MB	66455	-14.040	11.3746	1.352	0.278	1186
	C	72574	0.037	187.2	177.746	3.448	48
	CA	98606	17.007	354.698	53.135	2.604	98
	CB	93791	-40.993	318.868	19.023	2.831	221
	N	107986	0.049	766	123.393	5.609	126
ARG	H	73229	0.011	178	8.240	0.973	54
	HA	46317	1.212	12.57	4.287	0.464	572
	HB2	41739	-4.78	27.530	1.789	0.307	546
	HB3	39372	-2.880	27.530	1.759	0.318	572
	HD2	36516	-6.44	5.0	3.107	0.263	722
	HD3	33221	-0.690	44.092	3.094	0.360	399
	HE	12295	1.150	116.661	7.439	2.681	7
	HG2	37158	-1.45	4.2	1.558	0.283	680
	HG3	34415	-1.298	5.47	1.540	0.297	722
	HH11	1020	4.41	11.7	6.929	0.566	24
	HH12	780	4.41	10.727	6.878	0.533	18
	HH21	875	1.233	11.352	6.824	0.642	19
	HH22	721	1.233	60.1410	6.903	2.084	1
	C	45027	0.174	184.96	176.425	3.132	14
	CA	63269	8.369	358.124	56.758	3.138	66
	CB	58579	15.013	329.120	30.664	2.375	174
	CD	31981	18.9350	342.642	43.197	2.761	48
	CG	31801	0.000	328.290	27.243	2.873	58
	CZ	895	43.199	184.497	160.097	6.939	9
	N	68805	0.125	433.808	120.869	4.525	123
	NE	7614	-23.150	166.804	89.863	13.463	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	60408	0.008	118.641	8.352	1.867	31
	HA	38018	0.896	7.110	4.660	0.360	520
	HB2	35467	-0.827	8.883	2.798	0.333	577
	HB3	34215	-0.948	5.958	2.742	0.356	574
	HD21	26300	0.687	111.320	7.334	0.818	53
	HD22	25962	0.905	111.320	7.145	0.834	118
	C	37907	0.114	187.551	175.211	3.313	21
	CA	53108	2.200	354.022	53.519	3.233	38
	CB	50118	1.9620	342.798	38.705	3.286	55
	CG	3090	0.000	185.503	176.245	8.607	12
	N	57373	0.041	426.314	118.942	5.198	45
	ND2	22764	21.038	1114.29	112.875	11.969	12
ASP	H	86834	-0.35	25.876	8.295	0.579	747
	H1	1	8.133	8.133	8.133
	HA	53281	-3.75	8.66	4.582	0.324	782
	HB2	49396	-5.2	37.4	2.715	0.487	108
	HB3	47319	-1.46	37.2	2.666	0.494	129
	HD2	23	0.968	12.30	5.509	3.163
	C	55430	0.106	184.14	176.355	3.356	28
	CA	76243	5.630	354.531	54.665	2.580	87
	CB	71919	9.7	341.273	40.879	2.393	191
	CG	1189	2.637	188.215	177.329	17.635	15
	N	83904	0.061	428.093	120.727	4.452	133
CYS	H	28802	3.723	12.660	8.373	0.693	167
	HA	22059	-9.858	43.5	4.677	0.933	74
	HB2	21152	-39.82	363.580	3.113	5.975	46
	HB3	20589	-44.2	363.580	3.039	5.421	43
	HG	303	-1.830	10.700	2.064	1.386	6
	C	13966	1.000	187.591	174.727	3.259	10
	CA	21201	30.6688	90.374	57.974	3.489	24
	CB	20123	17.850	111.008	33.440	6.656	21
	N	23460	-147	628	120.340	16.453	82
GLN	H	64170	0.000	122.824	8.243	1.810	24
	HA	38512	0.000	29.948	4.264	0.466	400
	HB2	34708	-1.514	10.461	2.042	0.273	468
	HB3	32941	-1.4980	20.9	2.014	0.318	397
	HE21	24202	-3.41	23.893	7.220	0.498	205
	HE22	23909	0.000	113.695	7.038	0.844	41
	HG2	32244	-1.76	33.5990	2.313	0.328	387
	HG3	29838	-1.395	34.946	2.294	0.352	432
	C	40956	0.069	1755.998	176.308	8.503	16
	CA	56280	1.733	356.830	56.521	2.509	55
	CB	52266	1.843	328.286	29.170	2.374	175
	CD	3083	6.789	190.624	179.337	7.045	7
	CG	29202	0.000	333.032	33.798	2.421	47
	N	61990	0.000	418.059	120.037	4.330	122
	NE2	21787	33.9	412.160	111.877	2.889	72
GLU	H	112096	0.008	123.2260	8.331	0.787	283
	HA	69422	0.433	8.02	4.239	0.409	1277
	HB2	62413	-1.470	4.82	2.017	0.220	887
	HB3	58598	-1.633	8.095	1.995	0.226	837
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	57308	-0.674	4.69	2.264	0.219	951
	HG3	53259	-0.10	4.69	2.246	0.221	866
	C	72660	0.074	184.71	176.834	3.957	46
	CA	98340	1.056	360.826	57.306	3.063	87
	CB	91576	9.08	330.834	29.987	2.911	146
	CD	1263	0.000	198.609	181.278	13.337	8
	CG	52136	6.16	337.230	36.136	2.792	71
	N	108623	0.044	422.043	120.763	4.437	151
GLY	H	111260	-15.3	121.881	8.327	0.852	514
	H1	2	8.373	8.677	8.525	0.215
	HA2	66867	-3.4	8.64	3.958	0.396	1095
	HA3	63360	-3.936	43.9930	3.890	0.430	898
	C	70296	1.000	189.533	173.833	3.466	68
	CA	97999	2.200	344.994	45.361	2.057	194
	N	106095	0.2	791	109.635	6.398	304
HIS	H	30874	-0.3	177.991	8.257	1.203	43
	H2	1	7.839	7.839	7.839
	HA	20021	0.676	11.38	4.613	0.550	249
	HB2	18571	-2.168	45.897	3.151	1.057	134
	HB3	17989	-6.2	38.5	3.094	1.030	141
	HD1	1152	-15	86.5	9.792	8.097	29
	HD2	12893	-25.85	67.8	7.134	3.102	90
	HE1	10061	-26.6	134.811	7.842	2.424	87
	HE2	442	-15	76.4	10.975	7.438	11
	C	18994	1.000	184.204	175.130	4.442	16
	CA	27261	11.40	355.084	56.483	3.214	68
	CB	25442	13.496	329.046	30.316	2.996	84
	CD2	8499	7.19	159.946	119.930	5.438	59
	CE1	6641	8.198	166.282	137.263	5.441	62
	CG	340	18.669	139.83	131.561	8.626	3
	N	29211	0.2	427.146	119.694	5.023	49
	ND1	926	31.026	261.013	189.762	34.404	2
	NE2	824	17.0	257.572	180.699	19.939	21
ILE	H	75436	0.008	11.871	8.256	0.687	405
	HA	46762	-9.0	173.538	4.163	0.963	7
	HB	43763	-2.442	38.700	1.784	0.387	254
	HG12	39514	-10.1	5.56	1.263	0.445	312
	HG13	37974	-10.1	9.71	1.196	0.476	286
	MD	45690	-4.15	13.891	0.674	0.324	735
	MG	41933	-3.919	6.23	0.769	0.301	680
	C	48083	0	187.551	175.835	4.225	32
	CA	66515	20.877	362.184	61.629	3.232	69
	CB	61516	-34.477	339.785	38.553	2.766	120
	CD1	41878	1.358	314.600	13.479	3.253	118
	CG1	36004	8.0	329.288	27.760	3.176	177
	CG2	38381	0.79	317.615	17.593	3.096	132
	N	72899	0.0000	531	121.431	5.832	143
LEU	H	126077	-0.3	119.596	8.218	0.718	428
	H1	6	7.340	8.484	8.204	0.446
	HA	77298	0.000	119.411	4.299	0.622	92
	HB2	70568	-1.825	8.02	1.606	0.358	918
	HB3	67561	-1.825	1579.0	1.548	6.081	1
	HG	61773	-2.08	26.85	1.503	0.364	667
	HN	2	7.62	7.76	7.690	0.099
	MD1	73570	-3.42	30.176	0.747	0.337	1077
	MD2	70871	-3.42	24.59	0.729	0.390	647
	C	80455	0.071	189.78	177.013	3.420	32
	CA	110841	1.056	158.320	55.645	2.202	223
	CB	102662	7.439	93.180	42.208	1.988	720
	CD1	64965	0.438	120.700	24.645	1.994	248
	CD2	62077	0.280	116.300	24.128	2.066	188
	CG	55023	0.000	75.280	26.802	1.455	424
	N	121270	0.044	627	121.957	7.224	126
LYS	H	105771	0.002	123.7085	8.190	1.487	35
	HA	66933	-0.118	33.308	4.256	0.463	637
	HB2	59895	-1.416	10.94	1.775	0.263	975
	HB3	56276	-3.038	9.43	1.748	0.279	931
	HD2	47804	-1.6800	119.620	1.607	0.610	41
	HD3	42890	-2.02	29.047	1.597	0.269	627
	HE2	47075	-0.493	42.02	2.911	0.279	561
	HE3	41465	-0.046	7.344	2.904	0.220	879
	HG2	53916	-1.654	8.362	1.364	0.270	1085
	HG3	49750	-1.83	5.575	1.349	0.279	1035
	HZ	5	7.666	7.989	7.826	0.158
	C	64697	0.112	996.253	176.625	5.209	39
	CA	89962	1.155	359.222	56.939	3.018	80
	CB	83586	-26.686	332.988	32.763	2.731	127
	CD	44079	0.834	329.284	28.995	2.504	87
	CE	42419	-0.130	342.334	41.924	2.871	74
	CG	46965	12.109	325.487	24.949	2.949	100
	N	99724	0.041	427.245	121.067	4.704	159
	NZ	367	1.950	177.2	50.894	33.149	3
	QZ	1861	-10.9	10.506	7.358	1.001	48
MET	H	29723	-0.21	177	8.258	1.149	24
	H1	1	8.237	8.237	8.237
	H2	1	8.279	8.279	8.279
	HA	19059	-0.93	313.565	4.409	2.290	1
	HB2	16986	-27.312	33.750	2.025	0.557	96
	HB3	15948	-27.312	12.94	1.996	0.503	121
	HG2	15543	-33.86	32.7	2.381	1.380	51
	HG3	14672	-33.86	31.7	2.357	1.487	49
	ME	12402	-24.86	10.2000	1.788	1.449	89
	C	19778	2.200	185.212	176.197	3.143	7
	CA	27797	25.7283	85.327	56.114	2.265	64
	CB	25547	0.2	332.173	32.952	3.015	59
	CE	11362	0.000	317.645	17.228	3.935	56
	CG	13606	2.30	332.686	32.062	3.059	33
	N	29001	0.000	428.252	120.148	4.898	50
PHE	H	53675	-0.5	12.357	8.331	0.727	352
	HA	33118	1.33	59.70	4.612	0.706	31
	HB2	30780	-0.463	7.979	2.993	0.378	414
	HB3	29979	-0.212	12.72	2.935	0.396	439
	HD1	25442	0.603	12.154	7.038	0.392	256
	HD2	21624	0.603	12.154	7.040	0.403	212
	HE1	22119	-2.838	14.080	7.064	0.442	186
	HE2	19016	0	12.9	7.063	0.436	171
	HZ	15379	-7.14	43.623	6.994	0.697	124
	C	33800	0.088	184.929	175.443	2.865	15
	CA	46846	4.917	363.618	58.097	3.592	46
	CB	43722	2.161	341.700	39.901	3.349	58
	CD1	15438	7.160	148.7280	131.206	5.698	73
	CD2	10866	7.160	140.309	131.346	4.338	37
	CE1	13379	0.000	149.609	130.347	5.676	64
	CE2	9412	7.307	149.609	130.543	4.052	37
	CG	539	7.229	156.3	137.450	10.348	4
	CZ	9929	7.351	165.611	129.035	4.114	37
	N	51261	0.067	422.843	120.401	5.407	76
PRO	H	19	7.264	9.521	8.511	0.546
	H2	5	8.070	9.673	8.756	0.710
	HA	38156	0.636	135.80	4.385	0.758	52
	HB2	35059	-1.501	5.63	2.069	0.368	623
	HB3	33998	-3.48	6.10	1.997	0.379	629
	HD2	32168	-6.56	7.67	3.637	0.438	478
	HD3	31018	-6.56	8.353	3.603	0.458	575
	HG2	31284	-2.35	7.395	1.918	0.339	758
	HG3	29039	-1.520	4.92	1.895	0.348	702
	C	37421	0	183.517	176.670	3.927	31
	CA	52383	0	363.087	63.321	3.308	100
	CB	48459	0	333.586	31.872	2.872	82
	CD	28814	1.155	350.648	50.339	3.020	66
	CG	28857	2.436	327.402	27.269	3.600	48
	N	3339	0.140	430	134.815	20.063	39
SER	H	94310	-15.3	116.95709	8.276	0.685	418
	H1	1	7.930	7.930	7.930
	HA	58032	1.277	58.739	4.474	0.464	553
	HB2	52770	0.61	9.182	3.867	0.274	833
	HB3	48880	0.61	41.7	3.844	0.334	577
	HG	1190	0.13	11.36	5.346	1.240	24
	HN	1	7.91	7.91	7.910
	C	60781	0.000	197.1	174.551	3.519	46
	CA	84725	4.331	656.505	58.667	3.341	63
	CB	78185	-939.2800	365.087	63.721	4.465	190
	N	90658	0.000	416.964	116.319	4.059	329
THR	H	82326	0.0000	21.7	8.226	0.630	696
	H1	1	8.810	8.810	8.810
	HA	50603	0.87	7.468	4.448	0.475	302
	HB	46050	0.087	71.587	4.169	0.625	100
	HG1	1915	-1.783	11.01	5.131	1.455	27
	MG	46385	-12.1	16.3	1.138	0.271	610
	C	51826	4.780	185.918	174.457	3.803	39
	CA	72229	0.971	92.659	62.196	2.707	138
	CB	66579	-939.2800	629.206	69.607	5.081	171
	CG2	40250	7.177	175.6	21.583	1.829	130
	N	79192	0.0	402	115.380	6.029	90
TRP	H	17876	3.421	17.315	8.264	0.783	113
	HA	11214	2.043	172.573	4.688	1.673	2
	HB2	10552	0.42	5.35	3.175	0.346	160
	HB3	10246	-0.3776	7.972	3.115	0.372	154
	HD1	9294	1.880	10.75	7.127	0.361	146
	HE1	10703	-1.279	131.711	10.099	1.357	53
	HE3	8036	1.85	12.233	7.301	0.515	152
	HH2	7980	2.84	10.900	6.959	0.444	132
	HZ2	8680	2.63	10.81	7.270	0.401	126
	HZ3	7752	0.76	8.898	6.857	0.459	99
	C	10704	2.500	184.30	176.040	5.454	12
	CA	14978	2.966	362.099	57.731	4.428	16
	CB	13787	1.6	328.795	30.029	4.382	23
	CD1	5962	30.236	183.141	126.334	4.268	26
	CD2	206	1.578	155.174	126.765	14.478	3
	CE2	279	56.4176	177.710	137.361	9.268	6
	CE3	4973	-10.872	174.807	120.203	5.286	30
	CG	292	4.174	129.700	110.294	8.612	4
	CH2	5262	-6.333	160.818	123.556	4.835	25
	CZ2	5679	7.107	159.041	114.082	4.387	33
	CZ3	5002	-8.702	161.540	121.173	4.508	23
	N	16529	6.712	423.160	121.633	5.837	20
	NE1	8809	0.53	435.960	129.280	5.868	38
TYR	H	46954	0.02	117.5936	8.282	0.887	75
	H1	1	8.359	8.359	8.359
	HA	28473	0.442	7.160	4.606	0.558	236
	HB2	26376	-21.230	23.28	2.898	0.454	228
	HB3	25701	-21.230	23.28	2.835	0.471	273
	HD1	22536	0.190	10.5	6.920	0.365	270
	HD2	19352	0.5522	10.499	6.918	0.368	234
	HE1	21335	0.08	11.8	6.691	0.301	194
	HE2	18440	0.43	11.7	6.692	0.311	173
	HH	516	-0.788	31	9.009	2.102	5
	C	28465	2.200	184.78	175.410	4.264	23
	CA	39441	2.200	357.681	58.130	2.968	30
	CB	36358	18.38	338.686	39.267	2.949	61
	CD1	13897	19.40	141.572	132.392	5.165	72
	CD2	9547	3.492	139.7599743	132.405	5.095	56
	CE1	13653	40.435	182.764	117.743	3.964	114
	CE2	9446	34.1221	154.10	117.791	3.164	74
	CG	494	7.113	175.115	128.252	12.222	7
	CZ	363	6.839	165.718	155.991	12.260	3
	N	44322	0.2	818	120.645	10.645	40
VAL	H	99505	-0.41	15.050	8.266	0.672	463
	H1	2	8.025	8.194	8.110	0.120
	HA	61402	-2.83	54.971	4.165	0.619	141
	HB	56912	-27.480	31.75	1.981	0.435	452
	MG1	58643	-27.2	24.20	0.818	0.331	657
	MG2	57652	-27.2	56.56	0.802	0.414	342
	C	63855	1	205.699	175.643	3.208	36
	CA	87644	-17.046	362.057	62.488	3.124	119
	CB	80859	15.597025	331.747	32.688	2.191	166
	CG1	52653	-7.4	321.185	21.521	2.305	100
	CG2	50855	-5.648	320.420	21.340	2.405	98
	N	96622	0.2	529	121.148	6.857	109