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	91931	3.53	13.9288	8.196	0.570	995
	H1	1	7.401	7.401	7.401
	HA	53850	0.870	6.514	4.238	0.419	1621
	MB	52080	-0.868	3.4106	1.356	0.245	1644
	C	59850	164.477	187.2	177.813	2.013	512
	CA	80844	35.77	72.252	53.128	1.916	413
	CB	76268	6.606	40.32	18.957	1.741	1429
	N	88362	98.053	142.81	123.400	3.406	934
ARG	H	60211	3.566	12.69	8.235	0.596	567
	HA	36751	1.291	6.618	4.285	0.443	738
	HB2	32850	-0.611	3.74	1.795	0.254	910
	HB3	30981	-0.74	3.74	1.765	0.267	850
	HD2	28594	1.041	4.849	3.118	0.227	1013
	HD3	25957	0.220	4.689	3.103	0.254	858
	HE	8897	2.201	11.88	7.357	0.567	477
	HG2	29137	-0.688	3.510	1.566	0.260	858
	HG3	26967	-0.742	3.510	1.547	0.278	855
	HH11	706	5.642	9.82	6.893	0.428	38
	HH12	549	5.920	8.76	6.844	0.356	27
	HH21	604	4.845	9.663	6.805	0.395	38
	HH22	498	5.920	8.776	6.795	0.348	41
	C	36933	167.086	184.51	176.486	1.957	192
	CA	51600	35.7	74.477	56.756	2.255	168
	CB	47573	17.979	44.328	30.623	1.769	664
	CD	24790	27.121	51.425	43.163	0.920	672
	CG	24692	18.22	49.3900	27.212	1.192	505
	CZ	658	113.281	180.3	159.882	3.551	57
	N	56287	102.427	137.600	120.918	3.575	507
	NE	4930	67.00	99.808	84.594	1.605	1500
	NH1	155	67.6	87.82	74.121	4.887	39
	NH2	131	69.258	87.83	72.800	2.905	45
ASN	H	49586	2.610	12.675	8.323	0.607	756
	HA	30086	2.040	6.600	4.658	0.348	605
	HB2	27820	0.18	4.47	2.802	0.306	745
	HB3	26804	-0.074	4.766	2.748	0.325	738
	HD21	20103	2.06	9.767	7.327	0.474	360
	HD22	19820	2.578	9.986	7.148	0.490	414
	C	31180	166.8	187.551	175.281	1.739	244
	CA	43501	41.197	68.563	53.510	1.837	301
	CB	40905	23.164	57.35	38.678	1.633	693
	CG	2316	111.6	183.8	176.719	2.356	18
	N	46921	101.712	137.49	118.989	3.823	329
	ND2	17117	99.4	134.500	112.753	2.233	415
ASP	H	70341	4.062	12.68	8.295	0.552	925
	H1	1	8.133	8.133	8.133
	HA	41531	2.171	6.93	4.581	0.307	959
	HB2	38153	-0.39	6.6	2.711	0.259	857
	HB3	36532	-0.362	4.58	2.660	0.266	841
	HD2	10	0.968	12.12	6.567	3.358
	C	45018	166.8	182.955	176.420	1.667	383
	CA	61756	41.113	67.166	54.658	1.985	255
	CB	57987	26.5008	58.51	40.865	1.573	972
	CG	804	169.68	186.5	179.247	1.839	41
	N	67929	98.471	143.52	120.750	3.700	469
CYS	H	24053	4.379	12.660	8.377	0.672	201
	HA	18196	1.64	6.448	4.655	0.533	214
	HB2	17390	-0.488	4.715	2.955	0.427	503
	HB3	16929	-0.83	4.77	2.892	0.438	506
	HG	226	-1.830	8.486	2.069	1.277	9
	C	11482	166.733	187.591	174.804	2.031	63
	CA	17368	41.514	68.074	58.016	3.446	24
	CB	16423	17.99	63.89	33.426	6.565	23
	N	19063	100.48	138.678	120.094	4.353	151
GLN	H	53596	3.505	12.6575	8.219	0.556	656
	HA	30841	1.567	7.34	4.257	0.416	738
	HB2	27556	-0.14	4.025	2.044	0.247	614
	HB3	26169	-0.520	4.04	2.015	0.260	608
	HE21	18694	3.39	9.922	7.228	0.439	287
	HE22	18434	3.59	9.79	7.035	0.434	344
	HG2	25471	-0.212	4.440	2.315	0.258	691
	HG3	23528	-0.406	4.44	2.295	0.275	707
	C	34288	166.539	185.308	176.329	1.865	153
	CA	46821	43.453	67.016	56.517	2.062	153
	CB	43235	18.425	44.203	29.149	1.745	668
	CD	2342	171.365	183.929	179.704	1.250	78
	CG	22992	21.64	51.08	33.784	1.089	442
	N	51650	103.877	139.55	120.109	3.426	510
	NE2	16673	92.49	133.301	111.870	1.688	474
GLU	H	91996	4.215	12.692	8.331	0.570	1118
	HA	54785	1.393	6.335	4.237	0.397	1479
	HB2	48781	0.340	3.44	2.021	0.203	1156
	HB3	45784	0.285	3.467	1.997	0.208	1112
	HE2	17	2.727	7.376	4.132	1.447	1
	HG2	44593	0.528	3.77	2.268	0.204	1168
	HG3	41472	0.555	3.832	2.250	0.208	1037
	C	59812	166.8	183.598	176.922	1.868	389
	CA	80477	41.955	71.16	57.293	2.048	326
	CB	74602	18.356	49.560	29.947	1.664	1112
	CD	887	173.41	188.710	182.183	2.293	59
	CG	40498	25.059	54.826	36.107	1.182	833
	N	89146	101.337	138.6	120.810	3.387	863
GLY	H	91207	2.881	12.22	8.328	0.609	2102
	H1	2	8.373	8.677	8.525	0.215
	HA2	52445	0.7837959345	6.983	3.959	0.363	1367
	HA3	49668	0.645	6.983	3.894	0.360	1393
	C	57702	163.029	187.394	173.899	1.770	952
	CA	80189	33.148	61.276	45.344	1.276	1030
	N	86634	91.124	139.866	109.546	3.507	1162
HIS	H	24761	3.139	12.392	8.245	0.663	433
	H2	1	7.839	7.839	7.839
	HA	15466	1.929	8.9	4.599	0.422	516
	HB2	14241	-0.038	8.7	3.104	0.348	651
	HB3	13753	-0.387	8.7	3.048	0.370	640
	HD1	637	2.73	65.5	8.817	4.939	30
	HD2	9712	-0.541	10.907	7.000	0.476	456
	HE1	7553	-0.202	10.8810	7.949	0.572	271
	HE2	280	6.037	16.53	9.603	2.249	26
	C	15371	166.900	183.120	175.241	1.934	92
	CA	21899	42.505	82	56.458	2.286	169
	CB	20342	18.745	46.978	30.254	2.072	304
	CD2	6487	110.516	159.946	120.288	3.249	140
	CE1	5020	104.667	144.756	137.583	2.315	103
	CG	229	117.54	139.557	132.259	2.972	7
	N	23397	103.986	136.48	119.744	4.022	252
	ND1	385	161.40	229.140	192.776	18.701	122
	NE2	411	161.098	226.759	183.366	16.523	26
ILE	H	61658	3.344	11.871	8.255	0.671	461
	HA	37079	1.32	6.362	4.153	0.543	208
	HB	34466	-1.280	3.87	1.788	0.286	720
	HG12	30868	-2.12	2.849	1.274	0.391	482
	HG13	29644	-2.368	2.990	1.203	0.405	452
	MD	35976	-1.468	2.82	0.683	0.279	1133
	MG	32800	-1.468	2.198	0.777	0.266	1044
	C	39430	166.4030	187.551	175.961	1.871	290
	CA	54179	39.563	71.856	61.666	2.672	125
	CB	49907	18.1	51.876	38.532	1.977	439
	CD1	32832	1.358	31.913	13.385	1.640	710
	CG1	28099	8.767	42.087	27.752	1.702	441
	CG2	29900	3.448	37.008	17.516	1.309	707
	N	59293	83.327	138.12	121.404	4.149	832
LEU	H	103650	3.012	13.220	8.215	0.627	792
	H1	6	7.340	8.484	8.204	0.446
	HA	61494	1.721	6.420	4.293	0.449	718
	HB2	55737	-1.252	4.1281	1.610	0.336	1098
	HB3	53297	-1.777	4.167	1.529	0.358	1089
	HG	48247	-1.06	3.9	1.511	0.330	983
	MD1	58242	-1.76	3.434	0.754	0.273	2007
	MD2	56151	-1.922	3.434	0.735	0.279	1880
	C	66199	166.222	189.78	177.100	1.896	491
	CA	90732	42.686	67.880	55.668	2.089	291
	CB	83602	26.4	53.70	42.204	1.817	1171
	CD1	51078	10.945	36.85	24.614	1.588	552
	CD2	48854	9.860	32.515	24.099	1.669	432
	CG	42951	15.3000	37.8	26.782	1.074	1198
	N	99211	84.655	177.633	121.863	3.808	645
LYS	H	86453	3.258	12.031	8.176	0.585	1031
	HA	53188	0.68	7.96	4.253	0.419	1110
	HB2	47117	-0.300	3.819	1.779	0.237	1258
	HB3	44338	-0.449	3.819	1.753	0.256	1168
	HD2	37436	-1.6800	3.19	1.607	0.206	1261
	HD3	33817	-0.534	3.193	1.600	0.209	1141
	HE2	36953	0.750	4.43	2.914	0.193	1262
	HE3	32725	1.171	4.550	2.908	0.197	1133
	HG2	42260	-0.77	3.128	1.369	0.247	1362
	HG3	39133	-0.871	3.046	1.355	0.261	1229
	C	53280	166.633	185.000	176.720	1.891	355
	CA	73732	40.726	75.496	56.945	2.144	261
	CB	68238	15.95	46.600	32.737	1.738	1067
	CD	34477	15.366	42.868	28.967	1.092	1102
	CE	33092	22.662	56.0	41.894	0.863	1203
	CG	36804	16.845	40.50	24.894	1.104	1097
	N	81433	101.1	140.3	121.126	3.664	672
	NZ	128	20.9	47.3444	33.117	2.664	131
	QZ	1467	1.320	9.90	7.417	0.604	65
MET	H	24391	4.865	12.456	8.252	0.569	222
	H1	1	8.237	8.237	8.237
	HA	15118	1.127	6.35	4.388	0.453	316
	HB2	13342	-1.05	4.07	2.029	0.320	380
	HB3	12521	-0.99	3.47	1.995	0.332	310
	HG2	12142	-0.528	4.400	2.420	0.355	376
	HG3	11489	-0.528	4.240	2.396	0.370	361
	ME	9532	-0.713	8.381	1.889	0.374	347
	C	16278	165.891	185.212	176.247	2.021	79
	CA	22767	43.281	66.860	56.123	2.175	87
	CB	20856	17.370	54.9078	32.909	2.128	312
	CE	8779	0.000	48.46	17.113	1.688	144
	CG	10565	15.937	51.7	32.031	1.303	221
	N	23724	102.804	138.547	120.166	3.415	232
PHE	H	43633	3.549	12.357	8.330	0.710	386
	HA	25800	1.33	6.868	4.603	0.553	201
	HB2	23800	0.159	4.461	3.001	0.359	478
	HB3	23212	-0.212	4.690	2.942	0.380	494
	HD1	19441	4.469	8.6518	7.056	0.309	586
	HD2	16696	4.469	8.6518	7.060	0.310	501
	HE1	16864	4.378	8.41	7.086	0.306	538
	HE2	14637	4.378	8.41	7.084	0.310	470
	HZ	11572	4.324	8.9479	6.997	0.413	395
	C	27416	166.845	184.929	175.482	1.938	179
	CA	37882	36.030	69.821	58.109	2.532	127
	CB	35162	25.52	56.739	39.864	2.025	327
	CD1	11816	116.948	148.7280	131.574	1.257	291
	CD2	8324	115.549	140.309	131.567	1.222	199
	CE1	10252	114.754	139.560	130.717	1.334	237
	CE2	7212	114.7	139.70	130.755	1.230	166
	CG	381	127.24	156.3	138.233	2.815	16
	CZ	7555	108.011	147.2589	129.239	1.531	160
	N	41475	101.474	139.02	120.372	4.071	246
PRO	H	8	7.808	9.1660	8.519	0.473
	HA	30013	1.044	8.080	4.386	0.321	889
	HB2	27309	-0.75	4.590	2.079	0.339	781
	HB3	26490	-0.785	3.79	2.003	0.348	741
	HD2	24782	0.306	5.357	3.651	0.344	819
	HD3	23914	0.10	5.357	3.619	0.369	930
	HG2	24202	-0.7800	4.418	1.927	0.301	927
	HG3	22445	-0.880	4.418	1.906	0.312	860
	C	31061	168.381	183.423	176.776	1.434	453
	CA	42782	45.436	72.28	63.332	1.477	522
	CB	39366	20.914	50.25	31.835	1.142	1016
	CD	22204	26.918	66.221	50.340	1.046	477
	CG	22366	18.2800	50.753	27.198	1.109	519
	N	2723	110.492	145.74	135.561	5.230	352
SER	H	78883	2.9640	13.13	8.277	0.554	1104
	H1	1	7.930	7.930	7.930
	HA	46084	1.277	6.8530	4.466	0.392	1280
	HB2	41644	1.698	5.660	3.870	0.249	1054
	HB3	38460	1.190	5.574	3.847	0.267	989
	HG	778	0.13	8.97	5.336	1.049	47
	C	50688	164.470	197.1	174.626	1.670	595
	CA	70309	45.13	73.678	58.670	2.018	342
	CB	64559	30.255	78.834	63.788	1.503	954
	N	75665	95.97	133.684	116.334	3.372	880
THR	H	67464	5.173	11.804	8.225	0.604	834
	H1	1	8.810	8.810	8.810
	HA	39715	1.65	7.468	4.447	0.466	342
	HB	35605	0.92	8.346	4.165	0.319	544
	HG1	1231	-1.783	9.129	5.056	1.335	55
	MG	35852	-0.973	3.28	1.138	0.211	1136
	C	42597	165.5	185.319	174.547	1.687	483
	CA	59031	40.737	73.254	62.202	2.538	188
	CB	54116	29.97	81.526	69.698	1.671	655
	CG2	31034	11.7	36.170	21.543	1.103	715
	N	64762	95.262	141.606	115.342	4.665	448
TRP	H	14204	5.16	11.75862	8.260	0.767	125
	HA	8387	2.043	6.89	4.651	0.510	114
	HB2	7828	0.42	4.54	3.186	0.334	179
	HB3	7583	0.257	5.620	3.122	0.363	172
	HD1	6841	4.90	8.93	7.137	0.334	194
	HE1	8059	4.69	13.490	10.090	0.631	219
	HE3	5910	4.89	10	7.322	0.414	211
	HH2	5854	4.372	8.797	6.985	0.349	223
	HZ2	6337	4.655	8.5980	7.289	0.312	220
	HZ3	5712	3.877	8.898	6.881	0.364	181
	C	8365	166.766	182.7	176.234	1.974	53
	CA	11712	43.503	81.0	57.735	2.485	50
	CB	10687	18.633	52.3	29.892	1.980	115
	CD1	4248	108.450	135.599	126.541	1.906	110
	CD2	142	22.530	132.622	127.279	9.053	4
	CE2	161	113.888	177.710	137.643	6.640	8
	CE3	3540	93.343	137.6	120.482	1.869	111
	CG	196	102.53	116.526	110.946	1.890	8
	CH2	3770	91.616	131.540	123.789	1.580	97
	CZ2	4043	81.812	132.031	114.271	1.421	111
	CZ3	3600	98.613	138.390	121.364	1.613	103
	N	12994	101.970	138.113	121.544	4.066	155
	NE1	6430	106.0	141.38	129.270	2.116	177
TYR	H	37949	4.156	12.34	8.275	0.714	298
	H1	1	8.359	8.359	8.359
	HA	22044	1.188	6.825	4.597	0.543	294
	HB2	20197	-0.494	4.7	2.908	0.360	440
	HB3	19652	-0.192	4.7	2.846	0.380	472
	HD1	17186	4.684	8.538	6.939	0.289	523
	HD2	14993	4.43	8.891	6.936	0.289	462
	HE1	16289	4.58	8.0400	6.701	0.222	469
	HE2	14310	4.58	8.5	6.703	0.223	408
	HH	287	-0.788	13.748	9.088	1.571	13
	C	22919	165.167	184.78	175.539	1.932	158
	CA	31639	38.582	69.56	58.159	2.470	90
	CB	28985	25.321	57.732	39.225	2.114	227
	CD1	10465	109.445	141.572	132.718	1.396	239
	CD2	7318	109.445	139.7599743	132.713	1.519	146
	CE1	10332	92.486	137.420	117.943	1.323	238
	CE2	7243	106.548	135.823	117.922	1.239	139
	CG	347	117.7	155.9	129.627	3.292	12
	CZ	231	126.43	161.75577	156.890	2.442	6
	N	35547	61.07	144.96	120.436	4.045	289
VAL	H	80950	3.98	12.585	8.267	0.654	565
	H1	1	8.194	8.194	8.194
	HA	48251	0.972	6.490	4.158	0.564	228
	HB	44215	-1.240	3.758	1.985	0.309	968
	MG1	45840	-1.55	2.573	0.822	0.261	1387
	MG2	44951	-2.32	3.32	0.805	0.277	1305
	C	52149	164.438	183.949	175.713	1.838	360
	CA	71164	39.654	77.145	62.521	2.815	151
	CB	65262	17.205	45.331	32.668	1.756	425
	CG1	41017	12.071	32.27	21.482	1.361	587
	CG2	39558	11.375	33.118	21.299	1.518	493
	N	78381	93.758	143.29	121.094	4.327	894