BMRB - Biological Magnetic Resonance Bank

Statistics Calculated for Selected 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	83714	3.53	13.9288	8.193	0.574	903
	HA	51651	0.870	6.514	4.238	0.419	1560
	MB	49594	-0.830	3.4106	1.358	0.243	1562
	C	54345	56.633	187.2	177.820	2.167	336
	CA	73894	35.77	72.252	53.153	1.928	375
	CB	69708	6.606	40.32	18.956	1.746	1349
	N	80137	98.053	142.81	123.364	3.426	862
ARG	H	55288	3.566	12.69	8.234	0.596	533
	HA	35335	1.291	6.618	4.285	0.443	704
	HB2	31660	-0.611	3.74	1.796	0.255	866
	HB3	29905	-0.74	3.74	1.766	0.267	821
	HD2	27608	1.041	4.849	3.118	0.228	976
	HD3	25112	0.199	4.689	3.103	0.256	826
	HE	8595	2.201	11.88	7.357	0.564	472
	HG2	28140	-0.688	3.510	1.567	0.260	831
	HG3	26081	-0.742	3.510	1.547	0.277	828
	HH11	693	5.642	9.82	6.894	0.430	37
	HH12	538	5.920	8.76	6.842	0.357	27
	HH21	597	4.845	9.663	6.807	0.396	37
	HH22	491	5.920	8.776	6.796	0.350	40
	C	33922	167.086	184.51	176.498	1.969	172
	CA	47643	35.7	74.477	56.780	2.261	161
	CB	43995	20.775	44.328	30.627	1.765	622
	CD	23865	27.121	51.422	43.165	0.913	659
	CG	23722	18.22	49.3900	27.219	1.193	491
	CZ	642	113.281	180.3	159.864	3.551	56
	N	51453	102.427	137.600	120.888	3.580	471
	NE	4788	67.00	99.808	84.596	1.608	1475
	NH1	150	67.6	87.82	74.099	4.841	39
	NH2	129	69.258	87.83	72.837	2.912	45
ASN	H	45718	2.610	12.675	8.322	0.607	700
	HA	28954	2.040	6.600	4.658	0.348	581
	HB2	26806	0.18	4.47	2.803	0.307	715
	HB3	25837	-0.074	4.766	2.750	0.325	714
	HD21	19469	2.06	9.767	7.330	0.475	351
	HD22	19197	2.578	9.986	7.148	0.490	401
	C	28725	166.8	187.551	175.298	1.746	217
	CA	40179	41.197	68.563	53.524	1.846	278
	CB	37828	23.164	57.35	38.684	1.629	643
	CG	2208	111.6	183.8	176.714	2.393	15
	N	43078	101.712	137.49	118.965	3.836	309
	ND2	16572	99.4	134.500	112.748	2.232	403
ASP	H	64816	4.062	12.68	8.296	0.553	861
	HA	39971	2.171	6.93	4.582	0.307	923
	HB2	36785	-0.39	6.6	2.711	0.259	829
	HB3	35276	-0.362	4.58	2.661	0.266	811
	HD2	11	0.968	12.12	6.421	3.223
	C	41527	166.8	182.955	176.431	1.674	356
	CA	57113	41.113	67.166	54.673	1.991	227
	CB	53706	26.5008	58.51	40.863	1.577	904
	CG	762	169.68	186.5	179.195	1.850	39
	N	62458	98.471	143.52	120.738	3.720	435
CYS	H	22570	4.379	12.660	8.381	0.672	193
	HA	17512	1.64	6.448	4.655	0.536	209
	HB2	16778	-0.488	4.715	2.956	0.428	490
	HB3	16356	-0.83	4.77	2.893	0.438	488
	HG	221	-1.830	8.486	2.086	1.269	10
	C	10712	166.733	187.591	174.833	2.030	56
	CA	16241	41.514	68.074	58.036	3.453	24
	CB	15381	17.99	63.89	33.456	6.562	23
	N	17725	100.48	138.678	120.089	4.366	146
GLN	H	48764	3.505	12.224	8.218	0.560	595
	HA	29612	1.567	7.34	4.257	0.415	711
	HB2	26539	-0.14	4.025	2.045	0.247	594
	HB3	25210	-0.520	4.04	2.016	0.260	588
	HE21	18079	3.39	9.922	7.230	0.439	277
	HE22	17828	3.59	9.79	7.034	0.432	335
	HG2	24578	-0.212	4.440	2.316	0.258	667
	HG3	22701	-0.406	4.44	2.296	0.275	685
	C	31592	166.539	185.308	176.356	1.873	144
	CA	43233	43.453	67.016	56.551	2.069	143
	CB	39951	18.425	43.649	29.150	1.748	621
	CD	2234	171.365	183.929	179.704	1.259	75
	CG	22047	21.64	51.080	33.792	1.080	443
	N	46881	103.877	139.55	120.055	3.449	469
	NE2	16150	92.49	133.301	111.869	1.685	453
GLU	H	84905	4.215	12.692	8.329	0.571	1050
	HA	52677	1.393	6.3150	4.238	0.398	1398
	HB2	46984	0.340	3.44	2.022	0.204	1103
	HB3	44151	0.285	3.467	1.998	0.209	1070
	HE2	17	2.727	7.376	4.132	1.447	1
	HG2	43101	0.528	3.77	2.268	0.205	1129
	HG3	40146	0.476	3.832	2.250	0.209	1007
	C	55300	166.8	183.598	176.940	1.878	365
	CA	74626	41.955	71.16	57.311	2.056	315
	CB	69261	18.356	49.560	29.950	1.668	1054
	CD	855	173.41	187.0	182.183	2.296	59
	CG	38922	25.059	54.826	36.112	1.175	808
	N	82106	101.337	138.6	120.790	3.389	812
GLY	H	82941	2.881	12.22	8.329	0.614	1965
	H1	2	8.373	8.677	8.525	0.215
	HA2	50133	0.844	6.983	3.960	0.360	1319
	HA3	47582	0.645	6.983	3.895	0.361	1350
	C	52488	163.029	187.394	173.900	1.776	879
	CA	73418	33.148	61.276	45.351	1.281	952
	N	78400	91.124	139.866	109.540	3.546	1065
HIS	H	22812	3.139	12.392	8.245	0.664	416
	HA	14855	1.929	8.9	4.601	0.423	505
	HB2	13687	-0.038	8.7	3.104	0.349	636
	HB3	13222	-0.387	8.7	3.048	0.372	620
	HD1	610	2.73	74.8	8.916	5.702	30
	HD2	9393	0.264	9.415	7.000	0.466	459
	HE1	7358	0.075	10.8810	7.951	0.559	274
	HE2	264	6.037	16.53	9.634	2.288	22
	C	14205	166.900	183.120	175.257	1.938	87
	CA	20276	42.505	82	56.478	2.297	159
	CB	18902	18.745	46.978	30.251	2.078	277
	CD2	6274	110.516	159.946	120.279	3.244	138
	CE1	4867	104.667	144.756	137.588	2.319	98
	CG	220	117.54	139.557	132.290	3.002	7
	N	21487	103.986	136.48	119.737	4.028	245
	ND1	374	162.040	229.140	193.258	18.629	104
	NE2	399	161.098	229.420	183.431	16.526	26
ILE	H	57008	3.344	11.871	8.257	0.673	433
	HA	35741	1.32	6.362	4.152	0.545	193
	HB	33275	-1.280	3.87	1.788	0.286	704
	HG12	29881	-2.12	2.849	1.275	0.392	464
	HG13	28698	-2.368	2.990	1.204	0.405	441
	MD	34299	-1.468	2.82	0.683	0.279	1086
	MG	31681	-1.468	2.198	0.778	0.266	1003
	C	36606	166.4030	187.551	175.966	1.871	280
	CA	50288	39.563	71.856	61.685	2.677	120
	CB	46449	18.1	51.876	38.531	1.973	414
	CD1	31092	1.358	31.913	13.391	1.634	695
	CG1	26970	8.767	42.087	27.760	1.694	425
	CG2	28668	3.448	37.008	17.521	1.307	678
	N	54614	83.327	138.12	121.416	4.162	785
LEU	H	95297	3.012	13.220	8.214	0.627	752
	H1	1	7.340	7.340	7.340
	HA	59198	1.721	6.420	4.294	0.450	690
	HB2	53809	-1.252	4.1281	1.612	0.336	1068
	HB3	51511	-1.777	3.2260	1.529	0.358	1057
	HG	46717	-1.06	3.9	1.512	0.329	956
	MD1	55393	-1.76	2.3640	0.755	0.272	1927
	MD2	53406	-1.922	2.349	0.736	0.278	1814
	C	60958	166.222	189.78	177.109	1.903	452
	CA	83745	42.686	67.880	55.683	2.097	273
	CB	77460	26.4	53.70	42.216	1.814	1059
	CD1	48295	10.945	36.85	24.622	1.582	526
	CD2	46226	9.860	32.515	24.099	1.667	427
	CG	41370	15.3000	37.8	26.783	1.072	1171
	N	90937	84.655	177.633	121.836	3.809	589
LYS	H	80099	3.258	12.031	8.176	0.584	977
	HA	51197	0.68	6.25	4.254	0.420	1068
	HB2	45482	-0.300	3.819	1.779	0.237	1213
	HB3	42861	-0.449	3.819	1.753	0.256	1122
	HD2	36179	-1.6800	3.19	1.608	0.205	1231
	HD3	32748	-0.534	3.193	1.600	0.210	1079
	HE2	35742	0.750	4.43	2.914	0.191	1257
	HE3	31674	1.171	4.550	2.908	0.197	1090
	HG2	40881	-0.77	3.128	1.370	0.247	1317
	HG3	37863	-0.871	3.046	1.354	0.261	1194
	C	49465	166.633	185.000	176.734	1.894	336
	CA	68523	40.726	75.496	56.961	2.150	241
	CB	63602	15.95	46.600	32.742	1.735	1002
	CD	33266	15.366	42.868	28.968	1.086	1081
	CE	31950	22.662	56.0	41.897	0.858	1118
	CG	35463	16.845	40.50	24.899	1.102	1060
	N	75216	101.1	140.3	121.111	3.661	632
	NZ	113	20.9	47.3444	33.084	2.765	127
	QZ	1412	1.320	9.90	7.416	0.601	63
MET	H	22586	4.865	12.456	8.248	0.570	212
	HA	14601	1.127	6.35	4.388	0.454	298
	HB2	12901	-1.05	4.07	2.029	0.320	371
	HB3	12115	-0.99	3.47	1.995	0.332	298
	HG2	11777	-0.528	4.400	2.422	0.354	368
	HG3	11149	-0.528	4.240	2.397	0.370	353
	ME	9121	-0.713	8.381	1.890	0.375	332
	C	15042	165.891	183.159	176.269	2.029	76
	CA	21084	43.281	66.860	56.146	2.176	79
	CB	19358	17.370	46.46	32.905	2.125	295
	CE	8388	0.000	48.46	17.119	1.702	141
	CG	10181	15.937	51.7	32.033	1.318	206
	N	21914	102.804	138.547	120.120	3.418	221
PHE	H	40121	3.549	12.357	8.331	0.712	354
	HA	24795	1.33	6.868	4.605	0.554	194
	HB2	22874	0.159	4.461	3.002	0.360	465
	HB3	22323	-0.212	4.690	2.943	0.381	476
	HD1	18803	4.469	8.6518	7.058	0.308	573
	HD2	16133	4.469	8.6518	7.062	0.309	495
	HE1	16338	4.378	8.41	7.088	0.306	518
	HE2	14171	4.378	8.41	7.086	0.309	460
	HZ	11254	4.324	8.9479	6.998	0.411	375
	C	25287	166.845	184.929	175.487	1.944	160
	CA	35006	32.4092899112663	69.821	58.127	2.549	124
	CB	32587	25.52	56.739	39.876	2.029	303
	CD1	11426	116.948	148.7280	131.580	1.247	273
	CD2	8089	115.549	140.309	131.571	1.209	191
	CE1	9948	114.754	139.560	130.726	1.320	226
	CE2	7034	114.7	139.70	130.759	1.216	159
	CG	362	127.24	156.3	138.269	2.854	15
	CZ	7340	115.100	147.2589	129.244	1.477	155
	N	38040	101.474	139.02	120.377	4.079	223
PRO	H	6	7.808	8.995	8.466	0.452
	HA	28689	1.044	8.080	4.387	0.321	840
	HB2	26223	-0.75	4.590	2.079	0.340	730
	HB3	25435	-0.785	3.79	2.005	0.349	719
	HD2	23909	0.48	5.357	3.651	0.344	791
	HD3	23070	0.10	5.357	3.620	0.370	902
	HG2	23355	-0.801	4.418	1.928	0.303	880
	HG3	21662	-0.90	4.418	1.906	0.314	837
	C	27975	168.381	183.423	176.771	1.448	399
	CA	39042	45.436	72.28	63.339	1.487	465
	CB	36045	20.914	50.25	31.833	1.142	938
	CD	21303	26.918	66.221	50.345	1.044	461
	CG	21359	18.2800	50.753	27.205	1.100	504
	N	2306	110.492	145.739	135.666	4.938	336
SER	H	70865	2.9640	13.13	8.274	0.561	992
	HA	44179	1.277	6.8530	4.466	0.392	1223
	HB2	40033	1.673	5.660	3.871	0.251	1002
	HB3	37007	1.16	5.574	3.847	0.269	934
	HG	739	0.13	8.97	5.341	1.036	40
	C	45800	164.470	197.1	174.637	1.688	525
	CA	63890	45.13	73.678	58.696	2.041	300
	CB	58783	31.400	78.834	63.796	1.485	930
	N	67649	95.97	133.684	116.303	3.403	780
THR	H	61670	5.173	11.804	8.224	0.606	791
	HA	38188	1.65	7.468	4.446	0.467	329
	HB	34334	0.92	8.346	4.167	0.319	531
	HG1	1195	-1.783	9.129	5.069	1.313	64
	MG	34337	-0.973	3.28	1.139	0.210	1115
	C	39029	165.5	185.319	174.559	1.691	443
	CA	54199	40.737	73.254	62.216	2.552	172
	CB	49816	28.964	81.526	69.693	1.683	619
	CG2	29427	11.7	36.170	21.551	1.089	692
	N	58953	95.262	141.606	115.327	4.679	405
TRP	H	12879	5.16	11.75862	8.257	0.765	127
	HA	7995	2.043	6.580	4.652	0.508	111
	HB2	7457	0.42	4.54	3.189	0.333	166
	HB3	7230	0.257	4.440	3.125	0.360	169
	HD1	6562	4.90	8.93	7.138	0.334	182
	HE1	7548	4.69	13.490	10.088	0.633	204
	HE3	5680	4.89	10	7.325	0.406	199
	HH2	5622	4.372	8.797	6.983	0.350	218
	HZ2	6079	4.655	8.5980	7.289	0.313	211
	HZ3	5485	3.877	8.898	6.880	0.366	178
	C	7677	166.766	182.7	176.232	1.980	52
	CA	10757	43.503	81.0	57.744	2.494	47
	CB	9852	18.633	52.3	29.893	1.957	109
	CD1	4065	108.450	135.599	126.573	1.841	120
	CD2	138	22.530	132.622	127.265	9.183	4
	CE2	162	113.888	177.710	137.649	6.620	8
	CE3	3397	93.343	137.6	120.505	1.798	110
	CG	191	102.53	116.526	110.970	1.900	8
	CH2	3612	91.616	131.540	123.802	1.520	94
	CZ2	3866	81.812	132.031	114.266	1.386	109
	CZ3	3452	98.613	138.390	121.369	1.596	97
	N	11722	101.970	138.113	121.534	4.030	161
	NE1	5994	106.0	141.38	129.266	2.130	170
TYR	H	34196	4.156	12.34	8.280	0.719	257
	HA	21067	1.188	6.825	4.599	0.543	282
	HB2	19348	-0.494	4.7	2.909	0.361	420
	HB3	18838	-0.192	4.7	2.847	0.380	460
	HD1	16552	4.684	8.538	6.941	0.288	503
	HD2	14421	4.43	8.538	6.937	0.289	441
	HE1	15700	4.58	8.0400	6.702	0.222	453
	HE2	13767	4.58	8.5	6.704	0.224	385
	HH	282	-0.788	13.748	9.076	1.581	11
	C	20992	165.167	184.78	175.544	1.937	146
	CA	29014	38.582	69.56	58.178	2.477	77
	CB	26729	25.321	57.732	39.230	2.106	209
	CD1	10086	115.3	141.572	132.728	1.361	247
	CD2	7058	113.003	139.472	132.720	1.478	149
	CE1	9949	92.486	137.420	117.948	1.337	227
	CE2	6973	106.548	135.823	117.927	1.262	134
	CG	334	117.7	155.9	129.687	3.324	12
	CZ	219	126.43	161.75577	156.889	2.503	6
	N	31859	61.07	144.96	120.438	4.064	261
VAL	H	74386	3.98	12.585	8.266	0.655	533
	HA	46394	0.972	6.298	4.158	0.565	220
	HB	42615	-1.240	3.758	1.986	0.309	948
	MG1	43575	-1.55	2.573	0.824	0.260	1329
	MG2	42812	-2.32	3.32	0.806	0.276	1247
	C	48352	164.438	183.949	175.724	1.841	337
	CA	65956	39.654	77.145	62.544	2.827	138
	CB	60688	17.205	45.331	32.675	1.760	396
	CG1	38752	12.071	32.27	21.493	1.355	565
	CG2	37466	11.375	33.118	21.303	1.514	478
	N	71817	93.758	143.29	121.077	4.344	835