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	92864	3.53	13.9288	8.195	0.569	1011
	H1	1	7.401	7.401	7.401
	HA	54213	0.870	6.514	4.238	0.419	1628
	MB	52379	-0.830	3.4106	1.356	0.244	1657
	C	60285	164.477	187.2	177.814	2.013	512
	CA	81432	35.77	72.252	53.129	1.916	417
	CB	76816	6.606	40.378	18.957	1.740	1442
	N	89288	98.053	142.81	123.403	3.401	950
ARG	H	60844	3.566	12.69	8.234	0.595	572
	HA	36957	1.291	6.618	4.285	0.443	739
	HB2	33035	-0.611	3.74	1.795	0.254	911
	HB3	31144	-0.74	3.74	1.765	0.267	852
	HD2	28723	1.041	4.849	3.118	0.227	1017
	HD3	26080	0.220	4.689	3.103	0.253	860
	HE	8929	2.201	11.88	7.357	0.567	479
	HG2	29271	-0.688	3.510	1.566	0.260	861
	HG3	27096	-0.742	3.510	1.547	0.277	864
	HH11	707	5.642	9.82	6.894	0.427	38
	HH12	552	5.920	8.76	6.843	0.355	27
	HH21	606	4.845	9.663	6.805	0.394	41
	HH22	500	5.920	8.776	6.794	0.348	40
	C	37187	167.086	184.51	176.488	1.955	195
	CA	51974	35.7	74.477	56.756	2.254	171
	CB	47936	17.979	44.328	30.622	1.766	675
	CD	24928	27.121	51.425	43.163	0.920	674
	CG	24835	18.22	49.3900	27.212	1.191	505
	CZ	668	113.281	180.3	159.874	3.525	57
	N	56914	102.427	137.600	120.920	3.568	510
	NE	4947	67.00	99.808	84.593	1.604	1503
	NH1	157	67.6	87.82	74.135	4.857	39
	NH2	132	68.69691793	87.83	72.769	2.916	45
ASN	H	50061	2.610	12.675	8.322	0.607	765
	HA	30253	2.040	6.600	4.658	0.348	607
	HB2	27983	0.18	4.47	2.802	0.306	747
	HB3	26959	-0.074	4.766	2.748	0.325	738
	HD21	20189	2.06	9.767	7.327	0.474	361
	HD22	19905	2.578	9.986	7.148	0.490	415
	C	31402	166.8	187.551	175.280	1.738	245
	CA	43796	41.197	68.563	53.509	1.835	310
	CB	41184	23.164	57.35	38.678	1.633	697
	CG	2328	111.6	183.8	176.717	2.351	18
	N	47394	101.712	137.49	118.987	3.817	333
	ND2	17188	99.4	134.500	112.753	2.231	416
ASP	H	70963	4.062	12.68	8.294	0.551	939
	H1	1	8.133	8.133	8.133
	HA	41764	2.171	6.93	4.581	0.306	975
	HB2	38370	-0.39	6.6	2.711	0.259	858
	HB3	36727	-0.362	4.58	2.660	0.266	843
	HD2	10	0.968	12.12	6.567	3.358
	C	45331	166.8	182.955	176.421	1.666	385
	CA	62180	41.113	67.166	54.658	1.984	257
	CB	58401	26.5008	58.51	40.866	1.571	985
	CG	824	169.68	186.5	179.237	1.850	42
	N	68566	98.471	143.52	120.754	3.697	476
CYS	H	24159	4.379	12.660	8.376	0.672	201
	HA	18251	1.64	6.448	4.655	0.534	215
	HB2	17446	-0.488	4.715	2.955	0.427	504
	HB3	16985	-0.83	4.77	2.892	0.438	508
	HG	226	-1.830	8.486	2.069	1.277	9
	C	11537	166.733	187.591	174.804	2.032	63
	CA	17456	41.514	68.074	58.016	3.449	24
	CB	16509	17.99	63.89	33.418	6.562	23
	N	19159	100.48	138.678	120.092	4.348	151
GLN	H	54107	3.505	12.6575	8.219	0.556	664
	HA	30992	1.567	7.34	4.258	0.416	745
	HB2	27701	-0.14	4.025	2.044	0.247	618
	HB3	26301	-0.520	4.04	2.015	0.260	608
	HE21	18765	3.39	9.922	7.227	0.439	286
	HE22	18505	3.59	9.79	7.035	0.434	344
	HG2	25604	-0.212	4.440	2.315	0.258	694
	HG3	23653	-0.406	4.44	2.295	0.275	709
	C	34489	166.539	185.308	176.328	1.864	155
	CA	47105	43.453	67.016	56.516	2.062	153
	CB	43513	18.425	44.203	29.150	1.744	675
	CD	2349	171.365	183.929	179.697	1.257	79
	CG	23118	21.64	51.08	33.784	1.091	442
	N	52156	103.877	139.55	120.114	3.422	514
	NE2	16739	92.49	133.301	111.869	1.691	476
GLU	H	92898	4.215	12.692	8.330	0.569	1136
	HA	55145	1.393	6.335	4.237	0.397	1485
	HB2	49117	0.340	3.44	2.021	0.203	1158
	HB3	46085	0.285	3.467	1.997	0.208	1115
	HE2	17	2.727	7.376	4.132	1.447	1
	HG2	44866	0.528	3.77	2.268	0.204	1168
	HG3	41731	0.555	3.832	2.250	0.208	1037
	C	60261	166.8	183.598	176.924	1.869	390
	CA	81058	41.955	71.16	57.294	2.048	327
	CB	75169	18.356	49.560	29.947	1.662	1128
	CD	911	173.41	188.710	182.193	2.278	60
	CG	40769	25.059	54.826	36.107	1.181	834
	N	90061	101.337	138.6	120.813	3.382	875
GLY	H	92067	2.881	12.22	8.328	0.608	2110
	H1	2	8.373	8.677	8.525	0.215
	HA2	52751	0.8215356351	6.983	3.959	0.362	1387
	HA3	49943	0.645	6.983	3.894	0.360	1397
	C	58159	163.029	187.394	173.901	1.771	949
	CA	80792	33.148	61.276	45.345	1.275	1039
	N	87496	91.124	139.866	109.550	3.501	1169
HIS	H	24912	3.139	12.392	8.246	0.662	436
	H2	1	7.839	7.839	7.839
	HA	15530	1.929	8.9	4.599	0.422	516
	HB2	14300	-0.038	8.7	3.104	0.348	651
	HB3	13810	-0.387	8.7	3.048	0.370	640
	HD1	641	2.73	65.5	8.808	4.925	30
	HD2	9740	-0.541	10.907	7.000	0.476	458
	HE1	7571	-0.202	10.8810	7.949	0.572	271
	HE2	280	6.037	16.53	9.603	2.249	26
	C	15452	166.900	183.120	175.242	1.932	93
	CA	22022	42.505	82	56.458	2.284	169
	CB	20459	18.745	46.978	30.256	2.069	305
	CD2	6519	110.516	159.946	120.286	3.242	140
	CE1	5039	104.667	144.756	137.583	2.311	103
	CG	237	117.54	139.557	132.256	2.948	7
	N	23549	103.986	136.48	119.744	4.019	252
	ND1	387	161.40	229.140	192.694	18.688	127
	NE2	414	161.098	226.759	183.316	16.475	26
ILE	H	62196	3.344	11.871	8.255	0.670	468
	HA	37301	1.32	6.362	4.153	0.543	208
	HB	34673	-1.280	3.87	1.788	0.286	724
	HG12	31033	-2.12	2.849	1.274	0.391	484
	HG13	29810	-2.368	2.990	1.203	0.404	460
	MD	36128	-1.468	2.82	0.683	0.278	1149
	MG	32977	-1.468	2.198	0.777	0.266	1046
	C	39721	166.4030	187.551	175.962	1.870	293
	CA	54555	39.563	71.856	61.666	2.671	126
	CB	50263	18.1	51.876	38.533	1.976	441
	CD1	32998	1.358	31.913	13.385	1.641	714
	CG1	28275	8.767	42.087	27.751	1.703	444
	CG2	30092	3.448	37.008	17.515	1.309	712
	N	59826	83.327	138.12	121.408	4.145	843
LEU	H	104513	3.012	13.220	8.215	0.626	799
	H1	6	7.340	8.484	8.204	0.446
	HA	61806	1.721	6.420	4.293	0.449	722
	HB2	56025	-1.252	4.1281	1.610	0.336	1102
	HB3	53573	-1.777	4.167	1.529	0.358	1094
	HG	48486	-1.06	3.9	1.511	0.330	988
	MD1	58458	-1.76	3.434	0.754	0.273	2016
	MD2	56353	-1.922	3.434	0.735	0.279	1884
	C	66612	166.222	189.78	177.102	1.896	494
	CA	91298	42.686	67.880	55.669	2.089	292
	CB	84148	26.4	53.70	42.204	1.816	1183
	CD1	51310	10.945	36.85	24.614	1.588	557
	CD2	49054	9.860	32.515	24.097	1.668	435
	CG	43212	15.3000	37.8	26.781	1.074	1208
	N	100079	84.655	177.633	121.861	3.804	650
LYS	H	87327	3.258	12.031	8.175	0.583	1042
	HA	53540	0.68	7.96	4.253	0.419	1111
	HB2	47402	-0.300	3.819	1.779	0.237	1261
	HB3	44598	-0.449	3.819	1.753	0.256	1170
	HD2	37629	-1.6800	3.19	1.607	0.205	1281
	HD3	34006	-0.534	3.193	1.600	0.209	1142
	HE2	37122	0.750	4.43	2.914	0.192	1280
	HE3	32888	1.171	4.550	2.908	0.197	1134
	HG2	42510	-0.77	3.128	1.370	0.246	1379
	HG3	39356	-0.871	3.046	1.355	0.261	1230
	C	53711	166.633	185.000	176.722	1.890	357
	CA	74326	40.726	75.496	56.945	2.143	263
	CB	68812	15.95	46.600	32.737	1.735	1077
	CD	34698	15.366	42.868	28.966	1.091	1110
	CE	33287	22.662	56.0	41.893	0.864	1198
	CG	37055	16.845	40.50	24.894	1.103	1100
	N	82323	101.1	140.3	121.132	3.658	679
	NZ	133	20.9	47.3444	33.174	2.642	133
	QZ	1474	1.320	9.90	7.417	0.603	65
MET	H	24576	4.865	12.456	8.251	0.568	225
	H1	1	8.237	8.237	8.237
	HA	15183	1.127	6.35	4.388	0.453	316
	HB2	13407	-1.05	4.07	2.029	0.321	379
	HB3	12580	-0.99	3.47	1.995	0.332	310
	HG2	12192	-0.528	4.400	2.420	0.355	378
	HG3	11536	-0.528	4.240	2.396	0.370	361
	ME	9563	-0.713	8.381	1.889	0.374	348
	C	16359	165.891	185.212	176.249	2.022	80
	CA	22884	43.281	66.860	56.124	2.177	87
	CB	20968	17.370	54.9078	32.910	2.128	313
	CE	8809	0.000	48.46	17.112	1.687	145
	CG	10614	15.937	51.7	32.031	1.304	225
	N	23914	102.804	138.547	120.167	3.412	236
PHE	H	44056	3.549	12.357	8.329	0.709	395
	HA	25960	1.33	6.868	4.603	0.553	201
	HB2	23959	0.159	4.461	3.001	0.359	478
	HB3	23371	-0.212	4.690	2.942	0.380	496
	HD1	19504	4.469	8.6518	7.056	0.309	587
	HD2	16754	4.469	8.6518	7.060	0.310	503
	HE1	16920	4.378	8.41	7.086	0.306	538
	HE2	14690	4.378	8.41	7.085	0.310	470
	HZ	11612	4.324	8.9479	6.998	0.413	395
	C	27598	166.845	184.929	175.484	1.937	179
	CA	38150	36.030	69.821	58.109	2.532	128
	CB	35420	25.52	56.739	39.861	2.024	329
	CD1	11863	116.948	148.7280	131.575	1.256	291
	CD2	8363	115.549	140.309	131.568	1.220	200
	CE1	10295	114.754	139.560	130.718	1.332	237
	CE2	7248	114.7	139.70	130.755	1.227	166
	CG	389	127.24	156.3	138.244	2.787	18
	CZ	7589	108.011	147.2589	129.238	1.529	162
	N	41891	101.474	139.02	120.374	4.067	253
PRO	H	9	7.808	9.1660	8.524	0.443
	HA	30149	1.044	8.080	4.386	0.321	892
	HB2	27431	-0.75	4.590	2.079	0.339	782
	HB3	26612	-0.785	3.79	2.003	0.348	741
	HD2	24901	0.306	5.357	3.651	0.343	823
	HD3	24033	0.10	5.357	3.620	0.369	930
	HG2	24311	-0.7800	4.418	1.927	0.301	929
	HG3	22552	-0.880	4.418	1.906	0.311	872
	C	31304	168.381	183.423	176.774	1.433	455
	CA	43136	45.436	72.28	63.330	1.481	521
	CB	39681	20.914	50.25	31.835	1.141	1020
	CD	22334	26.918	66.221	50.341	1.044	478
	CG	22494	18.2800	50.753	27.199	1.109	521
	N	2828	110.492	145.74	135.613	5.168	361
SER	H	79654	2.9640	13.13	8.277	0.553	1111
	H1	1	7.930	7.930	7.930
	HA	46319	1.277	6.8530	4.466	0.392	1282
	HB2	41871	1.698	5.660	3.870	0.249	1058
	HB3	38674	1.190	5.574	3.846	0.267	990
	HG	778	0.13	8.97	5.336	1.049	47
	C	51076	164.470	197.1	174.628	1.670	599
	CA	70841	45.13	73.678	58.669	2.017	345
	CB	65065	30.255	78.834	63.789	1.502	957
	N	76442	95.97	133.684	116.335	3.367	892
THR	H	68063	5.173	11.804	8.225	0.603	843
	H1	1	8.810	8.810	8.810
	HA	39956	1.65	7.468	4.447	0.466	343
	HB	35835	0.92	8.346	4.165	0.319	547
	HG1	1243	-1.783	9.129	5.046	1.342	52
	MG	36068	-0.973	3.28	1.138	0.210	1152
	C	42899	165.5	185.319	174.546	1.687	483
	CA	59443	40.737	73.254	62.201	2.536	188
	CB	54509	29.97	81.526	69.699	1.669	661
	CG2	31236	11.7	36.170	21.543	1.102	723
	N	65362	95.262	141.606	115.349	4.662	449
TRP	H	14305	5.16	11.75862	8.258	0.767	128
	HA	8421	2.043	6.89	4.652	0.510	114
	HB2	7859	0.42	4.54	3.186	0.334	179
	HB3	7614	0.257	5.620	3.122	0.362	173
	HD1	6856	4.90	8.93	7.137	0.334	194
	HE1	8088	4.69	13.490	10.090	0.631	220
	HE3	5921	4.89	10	7.322	0.414	211
	HH2	5866	4.372	8.797	6.985	0.349	223
	HZ2	6351	4.655	8.5980	7.289	0.312	220
	HZ3	5723	3.877	8.898	6.882	0.364	181
	C	8414	166.766	182.7	176.234	1.974	53
	CA	11777	43.503	81.0	57.734	2.485	50
	CB	10746	18.633	52.3	29.892	1.980	116
	CD1	4262	108.450	135.599	126.545	1.906	111
	CD2	146	22.530	132.622	127.329	8.942	4
	CE2	164	113.888	177.710	137.658	6.580	8
	CE3	3550	93.343	137.6	120.480	1.868	112
	CG	201	102.53	116.526	110.981	1.894	8
	CH2	3782	91.616	131.540	123.788	1.578	97
	CZ2	4053	81.812	132.031	114.271	1.420	111
	CZ3	3609	98.613	138.390	121.364	1.612	103
	N	13094	101.970	138.113	121.541	4.059	156
	NE1	6460	106.0	141.38	129.272	2.113	177
TYR	H	38241	4.156	12.34	8.274	0.714	298
	H1	1	8.359	8.359	8.359
	HA	22180	1.188	6.825	4.597	0.542	295
	HB2	20322	-0.494	4.7	2.908	0.360	441
	HB3	19762	-0.192	4.7	2.846	0.380	473
	HD1	17244	4.684	8.538	6.939	0.289	526
	HD2	15039	4.43	8.891	6.936	0.289	465
	HE1	16346	4.58	8.0400	6.701	0.222	472
	HE2	14356	4.58	8.5	6.703	0.223	410
	HH	289	-0.788	13.748	9.087	1.565	14
	C	23081	165.167	184.78	175.538	1.932	160
	CA	31858	38.582	69.56	58.160	2.469	91
	CB	29195	25.321	57.732	39.221	2.111	229
	CD1	10512	109.445	141.572	132.719	1.394	240
	CD2	7350	109.445	139.7599743	132.714	1.517	146
	CE1	10382	92.486	137.420	117.942	1.321	239
	CE2	7274	106.548	135.823	117.923	1.237	139
	CG	354	117.7	155.9	129.656	3.275	12
	CZ	238	126.43	161.75577	156.899	2.407	6
	N	35844	61.07	144.96	120.432	4.045	287
VAL	H	81582	3.98	12.585	8.266	0.653	567
	H1	1	8.194	8.194	8.194
	HA	48537	0.972	6.490	4.158	0.564	229
	HB	44493	-1.240	3.758	1.985	0.309	971
	MG1	46075	-1.55	2.573	0.822	0.260	1411
	MG2	45173	-2.32	3.32	0.805	0.277	1308
	C	52529	164.438	183.949	175.712	1.838	365
	CA	71667	39.654	77.145	62.520	2.813	152
	CB	65743	17.205	45.331	32.669	1.755	433
	CG1	41238	12.071	32.27	21.483	1.362	587
	CG2	39762	11.375	33.118	21.298	1.518	494
	N	79028	93.758	143.29	121.101	4.324	911