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	84341	3.53	13.9288	8.194	0.573	912
	HA	51829	0.870	6.514	4.237	0.419	1564
	MB	49741	-0.830	3.4106	1.358	0.243	1565
	C	54808	56.633	187.2	177.817	2.163	340
	CA	74472	35.77	72.252	53.148	1.927	376
	CB	70210	6.606	40.32	18.957	1.745	1356
	N	80757	98.053	142.81	123.371	3.424	868
ARG	H	55595	3.566	12.69	8.234	0.595	537
	HA	35429	1.291	6.618	4.285	0.443	706
	HB2	31728	-0.611	3.74	1.796	0.255	870
	HB3	29974	-0.74	3.74	1.766	0.267	825
	HD2	27666	1.041	4.849	3.118	0.228	978
	HD3	25164	0.199	4.689	3.103	0.256	827
	HE	8604	2.201	11.88	7.356	0.563	474
	HG2	28197	-0.688	3.510	1.567	0.260	832
	HG3	26134	-0.742	3.510	1.547	0.278	822
	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	34128	167.086	184.51	176.496	1.969	173
	CA	47923	35.7	74.477	56.778	2.261	161
	CB	44232	18.470	44.328	30.626	1.767	623
	CD	23928	27.121	51.422	43.164	0.918	645
	CG	23789	18.22	49.3900	27.219	1.193	495
	CZ	643	113.281	180.3	159.862	3.549	56
	N	51762	102.427	137.600	120.890	3.579	471
	NE	4794	67.00	99.808	84.596	1.607	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	45966	2.610	12.675	8.321	0.607	701
	HA	29022	2.040	6.600	4.658	0.348	583
	HB2	26859	0.18	4.47	2.803	0.307	717
	HB3	25887	-0.074	4.766	2.750	0.325	715
	HD21	19500	2.06	9.767	7.329	0.475	351
	HD22	19227	2.578	9.986	7.148	0.490	401
	C	28884	166.8	187.551	175.298	1.745	219
	CA	40403	41.197	68.563	53.522	1.846	281
	CB	38024	23.164	57.35	38.684	1.630	648
	CG	2212	111.6	183.8	176.714	2.392	15
	N	43319	101.712	137.49	118.964	3.834	310
	ND2	16599	99.4	134.500	112.748	2.234	404
ASP	H	65284	4.062	12.68	8.295	0.553	864
	HA	40115	2.171	6.93	4.582	0.307	929
	HB2	36882	-0.39	6.6	2.711	0.259	835
	HB3	35374	-0.362	4.58	2.661	0.266	818
	HD2	11	0.968	12.12	6.421	3.223
	C	41858	166.8	182.955	176.431	1.673	358
	CA	57535	41.113	67.166	54.672	1.990	234
	CB	54069	26.5008	58.51	40.864	1.576	911
	CG	770	169.68	186.5	179.202	1.850	39
	N	62927	98.471	143.52	120.740	3.715	439
CYS	H	22673	4.379	12.660	8.380	0.672	194
	HA	17566	1.64	6.448	4.655	0.536	209
	HB2	16808	-0.488	4.715	2.956	0.428	490
	HB3	16390	-0.83	4.77	2.893	0.438	488
	HG	221	-1.830	8.486	2.086	1.269	10
	C	10772	166.733	187.591	174.832	2.031	56
	CA	16310	41.514	68.074	58.034	3.452	24
	CB	15451	17.99	63.89	33.455	6.560	23
	N	17816	100.48	138.678	120.086	4.365	147
GLN	H	49030	3.505	12.224	8.218	0.559	603
	HA	29692	1.567	7.34	4.257	0.415	714
	HB2	26589	-0.14	4.025	2.045	0.247	595
	HB3	25261	-0.520	4.04	2.016	0.261	584
	HE21	18117	3.39	9.922	7.230	0.439	277
	HE22	17864	3.59	9.79	7.035	0.432	336
	HG2	24619	-0.212	4.440	2.316	0.258	667
	HG3	22740	-0.406	4.44	2.296	0.275	686
	C	31790	166.539	185.308	176.352	1.873	144
	CA	43493	43.453	67.016	56.547	2.069	143
	CB	40177	18.425	43.649	29.152	1.749	622
	CD	2243	171.365	183.929	179.707	1.258	75
	CG	22098	21.64	51.080	33.793	1.079	449
	N	47147	103.877	139.55	120.061	3.449	474
	NE2	16185	92.49	133.301	111.870	1.684	453
GLU	H	85427	4.215	12.692	8.330	0.571	1056
	HA	52797	1.393	6.3150	4.238	0.398	1400
	HB2	47059	0.340	3.44	2.022	0.204	1104
	HB3	44233	0.285	3.467	1.998	0.209	1072
	HE2	17	2.727	7.376	4.132	1.447	1
	HG2	43159	0.528	3.77	2.268	0.205	1130
	HG3	40202	0.476	3.832	2.250	0.209	1008
	C	55675	166.8	183.598	176.937	1.877	367
	CA	75077	41.955	71.16	57.309	2.055	315
	CB	69650	18.356	49.560	29.950	1.668	1056
	CD	861	173.41	188.710	182.192	2.301	59
	CG	39012	25.059	54.826	36.112	1.175	809
	N	82630	101.337	138.6	120.792	3.391	816
GLY	H	83488	2.881	12.22	8.329	0.613	1985
	H1	2	8.373	8.677	8.525	0.215
	HA2	50304	0.844	6.983	3.960	0.360	1323
	HA3	47728	0.645	6.983	3.895	0.361	1355
	C	52873	163.029	187.394	173.899	1.775	883
	CA	73923	33.148	61.276	45.350	1.280	963
	N	78950	91.124	139.866	109.541	3.544	1070
HIS	H	22943	3.139	12.392	8.245	0.664	417
	HA	14901	1.929	8.9	4.601	0.423	505
	HB2	13717	-0.038	8.7	3.104	0.350	637
	HB3	13252	-0.387	8.7	3.048	0.372	620
	HD1	614	2.73	74.8	8.910	5.684	30
	HD2	9412	0.264	9.415	7.000	0.465	459
	HE1	7369	0.075	10.8810	7.951	0.559	274
	HE2	265	6.037	16.53	9.625	2.288	22
	C	14317	166.900	183.120	175.255	1.937	87
	CA	20409	42.505	82	56.476	2.295	160
	CB	19014	18.745	46.978	30.249	2.077	279
	CD2	6291	110.516	159.946	120.285	3.251	139
	CE1	4873	104.667	144.756	137.589	2.318	98
	CG	222	117.54	139.557	132.283	3.002	7
	N	21621	103.986	136.48	119.738	4.025	248
	ND1	374	162.040	229.140	193.258	18.629	104
	NE2	399	161.098	229.420	183.431	16.526	26
ILE	H	57355	3.344	11.871	8.257	0.673	434
	HA	35836	1.32	6.362	4.152	0.544	195
	HB	33345	-1.280	3.87	1.788	0.286	706
	HG12	29934	-2.12	2.849	1.275	0.392	465
	HG13	28751	-2.368	2.990	1.204	0.405	441
	MD	34378	-1.468	2.82	0.683	0.279	1086
	MG	31739	-1.468	2.198	0.778	0.266	1004
	C	36825	166.4030	187.551	175.965	1.870	281
	CA	50600	39.563	71.856	61.683	2.675	120
	CB	46698	18.1	51.876	38.531	1.973	418
	CD1	31178	1.358	31.913	13.390	1.634	695
	CG1	27033	8.767	42.087	27.760	1.693	427
	CG2	28737	3.448	37.008	17.520	1.306	687
	N	54952	83.327	138.12	121.416	4.159	788
LEU	H	95896	3.012	13.220	8.214	0.626	753
	H1	1	7.340	7.340	7.340
	HA	59365	1.721	6.420	4.294	0.450	692
	HB2	53933	-1.252	4.1281	1.612	0.336	1068
	HB3	51627	-1.777	3.2260	1.529	0.358	1058
	HG	46797	-1.06	3.9	1.512	0.329	957
	MD1	55513	-1.76	2.3640	0.755	0.272	1932
	MD2	53506	-1.922	2.349	0.736	0.278	1820
	C	61372	166.222	189.78	177.109	1.903	456
	CA	84289	42.686	67.880	55.681	2.096	273
	CB	77902	26.4	53.70	42.215	1.814	1070
	CD1	48417	10.945	36.85	24.622	1.581	528
	CD2	46320	9.860	32.515	24.099	1.667	428
	CG	41460	15.3000	37.8	26.783	1.071	1173
	N	91526	84.655	177.633	121.838	3.810	593
LYS	H	80571	3.258	12.031	8.177	0.584	983
	HA	51359	0.68	6.25	4.254	0.420	1069
	HB2	45581	-0.300	3.819	1.779	0.237	1213
	HB3	42950	-0.449	3.819	1.753	0.256	1122
	HD2	36258	-1.6800	3.19	1.608	0.205	1231
	HD3	32811	-0.534	3.193	1.600	0.210	1079
	HE2	35827	0.750	4.43	2.914	0.191	1257
	HE3	31740	1.171	4.550	2.908	0.197	1091
	HG2	40964	-0.77	3.128	1.370	0.247	1319
	HG3	37942	-0.871	3.046	1.354	0.261	1195
	C	49768	166.633	185.000	176.731	1.893	338
	CA	68967	40.726	75.496	56.958	2.148	242
	CB	63971	15.95	46.600	32.743	1.734	1008
	CD	33339	15.366	42.868	28.968	1.086	1084
	CE	32028	22.662	56.0	41.896	0.859	1102
	CG	35547	16.845	40.50	24.898	1.102	1067
	N	75680	101.1	140.3	121.115	3.661	634
	NZ	125	20.9	47.3444	33.059	2.631	128
	QZ	1418	1.320	9.90	7.415	0.600	65
MET	H	22713	4.865	12.456	8.249	0.569	213
	HA	14636	1.127	6.35	4.388	0.454	300
	HB2	12925	-1.05	4.07	2.029	0.321	370
	HB3	12139	-0.99	3.47	1.995	0.332	299
	HG2	11799	-0.528	4.400	2.422	0.354	368
	HG3	11171	-0.528	4.240	2.397	0.370	354
	ME	9163	-0.713	8.381	1.890	0.375	333
	C	15140	165.891	185.212	176.265	2.029	77
	CA	21204	43.281	66.860	56.142	2.177	80
	CB	19460	17.370	46.46	32.906	2.125	298
	CE	8423	0.000	48.46	17.121	1.700	141
	CG	10205	15.937	51.7	32.032	1.318	206
	N	22039	102.804	138.547	120.127	3.419	220
PHE	H	40374	3.549	12.357	8.331	0.712	354
	HA	24838	1.33	6.868	4.605	0.554	194
	HB2	22904	0.159	4.461	3.002	0.359	466
	HB3	22354	-0.212	4.690	2.943	0.381	476
	HD1	18821	4.469	8.6518	7.058	0.308	575
	HD2	16150	4.469	8.6518	7.062	0.309	495
	HE1	16355	4.378	8.41	7.088	0.306	518
	HE2	14187	4.378	8.41	7.086	0.309	460
	HZ	11265	4.324	8.9479	6.998	0.411	375
	C	25477	166.845	184.929	175.489	1.942	161
	CA	35246	32.4092899112663	69.821	58.125	2.547	126
	CB	32778	25.52	56.739	39.876	2.030	304
	CD1	11441	116.948	148.7280	131.581	1.248	275
	CD2	8098	115.549	140.309	131.571	1.209	191
	CE1	9961	114.754	139.560	130.726	1.319	228
	CE2	7043	114.7	139.70	130.759	1.216	160
	CG	363	127.24	156.3	138.271	2.851	15
	CZ	7349	115.100	147.2589	129.245	1.477	156
	N	38295	101.474	139.02	120.377	4.077	223
PRO	H	7	7.808	8.995	8.426	0.426
	HA	28751	1.044	8.080	4.386	0.321	844
	HB2	26267	-0.75	4.590	2.079	0.340	731
	HB3	25481	-0.785	3.79	2.005	0.349	720
	HD2	23954	0.48	5.357	3.651	0.343	794
	HD3	23118	0.10	5.357	3.620	0.370	903
	HG2	23392	-0.801	4.418	1.928	0.303	881
	HG3	21701	-0.90	4.418	1.906	0.314	838
	C	28223	168.381	183.423	176.771	1.445	402
	CA	39308	45.436	72.28	63.339	1.485	469
	CB	36288	20.914	50.25	31.832	1.140	948
	CD	21358	26.918	66.221	50.344	1.044	466
	CG	21416	18.2800	50.753	27.204	1.101	505
	N	2323	110.492	145.739	135.657	4.943	339
SER	H	71457	2.9640	13.13	8.274	0.560	1002
	HA	44336	1.277	6.8530	4.466	0.392	1230
	HB2	40127	1.673	5.660	3.871	0.251	1006
	HB3	37093	1.16	5.574	3.847	0.269	938
	HG	749	0.13	8.97	5.340	1.043	40
	C	46263	164.470	197.1	174.635	1.686	537
	CA	64451	45.13	73.678	58.693	2.038	303
	CB	59253	31.400	78.834	63.795	1.483	937
	N	68240	95.97	133.684	116.304	3.400	788
THR	H	62163	5.173	11.804	8.224	0.605	798
	HA	38341	1.65	7.468	4.446	0.467	330
	HB	34433	0.92	8.346	4.167	0.319	532
	HG1	1207	-1.783	9.129	5.068	1.320	62
	MG	34438	-0.973	3.28	1.139	0.210	1117
	C	39367	165.5	185.319	174.556	1.691	450
	CA	54660	40.737	73.254	62.210	2.549	173
	CB	50199	28.964	81.526	69.694	1.681	620
	CG2	29538	11.7	36.170	21.550	1.090	693
	N	59440	95.262	141.606	115.327	4.674	411
TRP	H	12938	5.16	11.75862	8.258	0.764	127
	HA	8018	2.043	6.89	4.652	0.509	110
	HB2	7476	0.42	4.54	3.189	0.333	169
	HB3	7250	0.257	4.440	3.125	0.360	169
	HD1	6577	4.90	8.93	7.138	0.333	187
	HE1	7575	4.69	13.490	10.089	0.634	204
	HE3	5694	4.89	10	7.325	0.407	200
	HH2	5637	4.372	8.797	6.984	0.350	219
	HZ2	6093	4.655	8.5980	7.289	0.313	211
	HZ3	5500	3.877	8.898	6.880	0.366	178
	C	7713	166.766	182.7	176.230	1.979	52
	CA	10808	43.503	81.0	57.741	2.495	47
	CB	9895	18.633	52.3	29.892	1.956	109
	CD1	4078	108.450	135.599	126.572	1.839	120
	CD2	138	22.530	132.622	127.265	9.183	4
	CE2	162	113.888	177.710	137.649	6.620	8
	CE3	3409	93.343	137.600	120.503	1.797	110
	CG	191	102.53	116.526	110.970	1.900	8
	CH2	3626	91.616	131.540	123.801	1.519	94
	CZ2	3879	81.812	132.031	114.265	1.385	109
	CZ3	3465	98.613	138.390	121.367	1.595	97
	N	11778	101.970	138.113	121.535	4.028	161
	NE1	6017	106.0	141.38	129.266	2.132	171
TYR	H	34404	4.156	12.34	8.281	0.719	257
	HA	21130	1.188	6.825	4.599	0.543	282
	HB2	19389	-0.494	4.7	2.909	0.360	422
	HB3	18875	-0.192	4.7	2.847	0.380	460
	HD1	16589	4.684	8.538	6.941	0.288	503
	HD2	14458	4.43	8.538	6.937	0.288	445
	HE1	15736	4.58	8.0400	6.702	0.222	453
	HE2	13803	4.58	8.5	6.704	0.223	388
	HH	282	-0.788	13.748	9.076	1.581	11
	C	21111	165.167	184.78	175.542	1.938	145
	CA	29201	38.582	69.56	58.173	2.479	81
	CB	26896	25.321	57.732	39.229	2.109	211
	CD1	10111	115.3	141.572	132.727	1.360	248
	CD2	7077	113.003	139.472	132.719	1.477	149
	CE1	9975	92.486	137.420	117.947	1.341	230
	CE2	6992	106.548	135.823	117.924	1.263	133
	CG	334	117.7	155.9	129.687	3.324	12
	CZ	219	126.43	161.75577	156.889	2.503	6
	N	32061	61.07	144.96	120.444	4.064	261
VAL	H	74873	3.98	12.585	8.266	0.654	542
	HA	46552	0.972	6.298	4.158	0.565	220
	HB	42732	-1.240	3.758	1.986	0.309	948
	MG1	43690	-1.55	2.573	0.824	0.259	1342
	MG2	42917	-2.32	3.32	0.807	0.276	1251
	C	48689	164.438	183.949	175.723	1.840	341
	CA	66407	39.654	77.145	62.540	2.824	140
	CB	61070	17.205	45.331	32.674	1.760	398
	CG1	38877	12.071	32.27	21.492	1.356	569
	CG2	37579	11.375	33.118	21.303	1.514	480
	N	72304	93.758	143.29	121.078	4.342	837