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	91393	3.53	13.9288	8.196	0.570	991
	H1	1	7.401	7.401	7.401
	HA	53696	0.870	6.514	4.237	0.419	1617
	MB	51920	-0.868	3.4106	1.356	0.244	1651
	C	59527	164.477	187.2	177.820	2.012	514
	CA	80480	35.77	72.252	53.133	1.915	414
	CB	75937	6.606	40.32	18.956	1.740	1433
	N	87803	98.053	142.81	123.397	3.404	933
ARG	H	59807	3.566	12.69	8.235	0.596	563
	HA	36651	1.291	6.618	4.285	0.443	738
	HB2	32753	-0.611	3.74	1.795	0.255	884
	HB3	30886	-0.74	3.74	1.765	0.267	848
	HD2	28511	1.041	4.849	3.118	0.227	1011
	HD3	25874	0.220	4.689	3.103	0.254	858
	HE	8873	2.201	11.88	7.355	0.565	477
	HG2	29054	-0.688	3.510	1.566	0.260	856
	HG3	26884	-0.742	3.510	1.547	0.278	855
	HH11	705	5.642	9.82	6.893	0.428	38
	HH12	548	5.920	8.76	6.843	0.356	27
	HH21	603	4.845	9.663	6.806	0.395	38
	HH22	497	5.920	8.776	6.796	0.348	41
	C	36781	167.086	184.51	176.489	1.957	192
	CA	51415	35.7	74.477	56.759	2.256	167
	CB	47391	17.979	44.328	30.621	1.768	664
	CD	24718	27.121	51.425	43.163	0.920	669
	CG	24620	18.22	49.3900	27.212	1.192	503
	CZ	652	113.281	180.3	159.882	3.567	57
	N	55883	102.427	137.600	120.916	3.575	507
	NE	4922	67.00	99.808	84.593	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	49330	2.610	12.675	8.322	0.606	753
	HA	29982	2.040	6.600	4.658	0.348	603
	HB2	27718	0.18	4.47	2.802	0.306	744
	HB3	26705	-0.074	4.766	2.748	0.325	733
	HD21	20030	2.06	9.767	7.327	0.474	359
	HD22	19746	2.578	9.986	7.148	0.489	409
	C	31012	166.8	187.551	175.285	1.739	242
	CA	43308	41.197	68.563	53.512	1.837	303
	CB	40709	23.164	57.35	38.679	1.632	690
	CG	2311	111.6	183.8	176.716	2.357	18
	N	46664	101.712	137.49	118.984	3.821	329
	ND2	17035	99.4	134.500	112.754	2.232	413
ASP	H	69930	4.062	12.68	8.294	0.552	926
	H1	1	8.133	8.133	8.133
	HA	41409	2.171	6.93	4.581	0.306	969
	HB2	38033	-0.39	6.6	2.711	0.259	853
	HB3	36414	-0.362	4.58	2.660	0.266	840
	HD2	10	0.968	12.12	6.567	3.358
	C	44771	166.8	182.955	176.422	1.667	383
	CA	61474	41.113	67.166	54.660	1.986	254
	CB	57711	26.5008	58.51	40.865	1.573	971
	CG	803	169.68	186.5	179.247	1.840	41
	N	67512	98.471	143.52	120.750	3.701	469
CYS	H	23928	4.379	12.660	8.378	0.671	200
	HA	18153	1.64	6.448	4.655	0.534	213
	HB2	17351	-0.488	4.715	2.955	0.427	503
	HB3	16892	-0.83	4.77	2.892	0.438	506
	HG	226	-1.830	8.486	2.069	1.277	9
	C	11425	166.733	187.591	174.808	2.029	63
	CA	17299	41.514	68.074	58.022	3.448	24
	CB	16358	17.99	63.89	33.411	6.556	23
	N	18937	100.48	138.678	120.096	4.355	151
GLN	H	53278	3.505	12.6575	8.219	0.555	660
	HA	30738	1.567	7.34	4.257	0.416	736
	HB2	27461	-0.14	4.025	2.044	0.247	613
	HB3	26077	-0.520	4.04	2.015	0.260	606
	HE21	18634	3.39	9.922	7.228	0.439	284
	HE22	18374	3.59	9.79	7.035	0.433	342
	HG2	25391	-0.212	4.440	2.315	0.258	688
	HG3	23452	-0.406	4.44	2.295	0.275	706
	C	34129	166.539	185.308	176.335	1.865	153
	CA	46629	43.453	67.016	56.521	2.063	152
	CB	43047	18.425	44.203	29.146	1.744	669
	CD	2332	171.365	183.929	179.703	1.252	78
	CG	22912	21.64	51.08	33.785	1.087	443
	N	51330	103.877	139.55	120.105	3.425	508
	NE2	16611	92.49	133.301	111.870	1.685	471
GLU	H	91466	4.215	12.692	8.331	0.570	1113
	HA	54625	1.393	6.335	4.237	0.397	1474
	HB2	48627	0.340	3.44	2.021	0.203	1146
	HB3	45631	0.285	3.467	1.997	0.208	1104
	HE2	17	2.727	7.376	4.132	1.447	1
	HG2	44457	0.528	3.77	2.268	0.204	1162
	HG3	41336	0.555	3.832	2.250	0.208	1036
	C	59582	166.8	183.598	176.926	1.868	392
	CA	80196	41.955	71.16	57.296	2.048	326
	CB	74327	18.356	49.560	29.946	1.664	1110
	CD	886	173.41	188.710	182.183	2.295	59
	CG	40365	25.059	54.826	36.108	1.181	831
	N	88616	101.337	138.6	120.809	3.387	864
GLY	H	90660	2.881	12.22	8.328	0.609	2085
	H1	2	8.373	8.677	8.525	0.215
	HA2	52266	0.8215356351	6.983	3.959	0.362	1370
	HA3	49491	0.645	6.983	3.894	0.360	1389
	C	57366	163.029	187.394	173.902	1.771	943
	CA	79797	33.148	61.276	45.345	1.276	1026
	N	86074	91.124	139.866	109.545	3.507	1162
HIS	H	24612	3.139	12.392	8.244	0.661	438
	H2	1	7.839	7.839	7.839
	HA	15414	1.929	8.9	4.599	0.422	514
	HB2	14188	-0.038	8.7	3.104	0.348	650
	HB3	13702	-0.387	8.7	3.048	0.370	638
	HD1	635	2.73	65.5	8.819	4.946	30
	HD2	9676	-0.541	10.907	7.000	0.477	452
	HE1	7530	-0.202	10.8810	7.949	0.573	271
	HE2	279	6.037	16.53	9.591	2.244	26
	C	15293	166.900	183.120	175.245	1.933	91
	CA	21802	42.505	82	56.461	2.287	169
	CB	20249	18.745	46.978	30.252	2.071	304
	CD2	6458	110.516	159.946	120.287	3.250	140
	CE1	4999	104.667	144.756	137.584	2.315	101
	CG	229	117.54	139.557	132.259	2.972	7
	N	23247	103.986	136.48	119.744	4.018	252
	ND1	384	161.40	229.140	192.764	18.724	122
	NE2	408	161.098	226.759	183.417	16.560	26
ILE	H	61316	3.344	11.871	8.255	0.671	459
	HA	36955	1.32	6.362	4.152	0.543	208
	HB	34342	-1.280	3.87	1.788	0.286	719
	HG12	30752	-2.12	2.849	1.274	0.391	480
	HG13	29529	-2.368	2.990	1.203	0.405	450
	MD	35862	-1.468	2.82	0.683	0.279	1128
	MG	32674	-1.468	2.198	0.777	0.266	1042
	C	39271	166.4030	187.551	175.965	1.870	292
	CA	53975	39.563	71.856	61.669	2.672	125
	CB	49703	18.1	51.876	38.531	1.977	435
	CD1	32711	1.358	31.913	13.386	1.639	708
	CG1	27969	8.767	42.087	27.752	1.703	440
	CG2	29762	3.448	37.008	17.516	1.309	702
	N	58935	83.327	138.12	121.405	4.151	832
LEU	H	103121	3.012	13.220	8.215	0.626	794
	H1	6	7.340	8.484	8.204	0.446
	HA	61331	1.721	6.420	4.293	0.449	717
	HB2	55578	-1.252	4.1281	1.610	0.336	1098
	HB3	53140	-1.777	4.167	1.529	0.358	1087
	HG	48119	-1.06	3.9	1.511	0.330	979
	MD1	58027	-1.76	3.434	0.754	0.273	1997
	MD2	55976	-1.922	3.434	0.736	0.279	1877
	C	65909	166.222	189.78	177.104	1.895	493
	CA	90388	42.686	67.880	55.671	2.089	291
	CB	83259	26.4	53.70	42.203	1.817	1169
	CD1	50849	10.945	36.85	24.614	1.587	552
	CD2	48680	9.860	32.515	24.098	1.670	429
	CG	42806	15.3000	37.8	26.782	1.074	1193
	N	98651	84.655	177.633	121.855	3.807	642
LYS	H	85854	3.258	12.031	8.176	0.585	1030
	HA	52983	0.68	7.96	4.253	0.419	1110
	HB2	46919	-0.300	3.819	1.779	0.237	1250
	HB3	44142	-0.449	3.819	1.753	0.256	1163
	HD2	37284	-1.6800	3.19	1.607	0.205	1263
	HD3	33669	-0.534	3.193	1.600	0.209	1130
	HE2	36816	0.750	4.43	2.914	0.191	1290
	HE3	32590	1.171	4.550	2.908	0.196	1131
	HG2	42099	-0.77	3.128	1.369	0.247	1354
	HG3	38974	-0.871	3.046	1.354	0.261	1224
	C	52986	166.633	185.000	176.725	1.891	355
	CA	73371	40.726	75.496	56.949	2.145	259
	CB	67883	15.95	46.600	32.737	1.737	1058
	CD	34323	15.366	42.868	28.968	1.090	1106
	CE	32952	22.662	56.0	41.896	0.861	1183
	CG	36640	16.845	40.50	24.895	1.101	1093
	N	80831	101.1	140.3	121.125	3.662	668
	NZ	128	20.9	47.3444	33.117	2.664	131
	QZ	1465	1.320	9.90	7.416	0.604	65
MET	H	24260	4.865	12.456	8.252	0.569	222
	H1	1	8.237	8.237	8.237
	HA	15066	1.127	6.35	4.388	0.453	316
	HB2	13293	-1.05	4.07	2.029	0.320	378
	HB3	12473	-0.99	3.47	1.995	0.332	308
	HG2	12100	-0.528	4.400	2.420	0.355	376
	HG3	11449	-0.528	4.240	2.396	0.370	361
	ME	9499	-0.713	8.381	1.889	0.374	346
	C	16193	165.891	185.212	176.254	2.020	79
	CA	22663	43.281	66.860	56.126	2.174	84
	CB	20754	17.370	46.46	32.905	2.123	314
	CE	8749	0.000	48.46	17.113	1.689	143
	CG	10522	15.937	51.7	32.033	1.302	219
	N	23584	102.804	138.547	120.160	3.413	234
PHE	H	43361	3.549	12.357	8.330	0.710	386
	HA	25729	1.33	6.868	4.602	0.553	202
	HB2	23735	0.159	4.461	3.001	0.359	475
	HB3	23152	-0.212	4.690	2.942	0.380	492
	HD1	19389	4.469	8.6518	7.056	0.309	584
	HD2	16652	4.469	8.6518	7.060	0.310	501
	HE1	16826	4.378	8.41	7.086	0.306	537
	HE2	14603	4.378	8.41	7.084	0.310	468
	HZ	11544	4.324	8.9479	6.997	0.413	395
	C	27289	166.845	184.929	175.485	1.937	178
	CA	37730	36.030	69.821	58.113	2.530	127
	CB	35009	25.52	56.739	39.863	2.025	327
	CD1	11779	116.948	148.7280	131.577	1.255	289
	CD2	8319	115.549	140.309	131.567	1.222	199
	CE1	10230	114.754	139.560	130.719	1.335	236
	CE2	7208	114.7	139.70	130.755	1.229	165
	CG	381	127.24	156.3	138.233	2.815	15
	CZ	7538	108.011	147.2589	129.241	1.531	160
	N	41194	101.474	139.02	120.374	4.066	246
PRO	H	8	7.808	9.1660	8.519	0.473
	HA	29918	1.044	8.080	4.386	0.321	887
	HB2	27219	-0.75	4.590	2.079	0.339	780
	HB3	26401	-0.785	3.79	2.003	0.348	740
	HD2	24710	0.306	5.357	3.651	0.343	819
	HD3	23842	0.10	5.357	3.619	0.370	925
	HG2	24133	-0.7800	4.418	1.927	0.301	920
	HG3	22376	-0.880	4.418	1.906	0.312	858
	C	30862	168.381	183.423	176.777	1.433	448
	CA	42607	45.436	72.28	63.334	1.476	523
	CB	39176	20.914	50.25	31.835	1.142	1016
	CD	22131	26.918	66.221	50.342	1.045	476
	CG	22291	18.2800	50.753	27.199	1.108	519
	N	2681	110.492	145.74	135.545	5.252	350
SER	H	78188	2.9640	13.13	8.276	0.553	1104
	H1	1	7.930	7.930	7.930
	HA	45932	1.277	6.8530	4.466	0.392	1273
	HB2	41494	1.698	5.660	3.870	0.249	1052
	HB3	38311	1.190	5.574	3.847	0.267	982
	HG	776	0.13	8.97	5.333	1.049	47
	C	50322	164.470	197.1	174.630	1.670	596
	CA	69891	45.13	73.678	58.673	2.018	339
	CB	64150	30.255	78.834	63.788	1.503	950
	N	74960	95.97	133.684	116.333	3.364	870
THR	H	67045	5.173	11.804	8.224	0.604	833
	H1	1	8.810	8.810	8.810
	HA	39582	1.65	7.468	4.446	0.466	340
	HB	35480	0.92	8.346	4.166	0.319	542
	HG1	1228	-1.783	9.129	5.052	1.333	57
	MG	35719	-0.973	3.28	1.138	0.211	1135
	C	42328	165.5	185.319	174.552	1.688	479
	CA	58732	40.737	73.254	62.205	2.540	186
	CB	53822	28.964	81.526	69.696	1.681	649
	CG2	30893	11.7	36.170	21.545	1.101	714
	N	64334	95.262	141.606	115.339	4.667	447
TRP	H	14094	5.16	11.75862	8.260	0.768	124
	HA	8352	2.043	6.89	4.651	0.510	114
	HB2	7793	0.42	4.54	3.186	0.334	178
	HB3	7549	0.257	5.620	3.122	0.362	172
	HD1	6821	4.90	8.93	7.137	0.334	194
	HE1	8015	4.69	13.490	10.089	0.631	217
	HE3	5895	4.89	10	7.322	0.414	211
	HH2	5836	4.372	8.797	6.985	0.349	223
	HZ2	6320	4.655	8.5980	7.288	0.312	220
	HZ3	5696	3.877	8.898	6.881	0.364	181
	C	8309	166.766	182.7	176.238	1.976	53
	CA	11649	43.503	81.0	57.742	2.485	50
	CB	10633	18.633	52.3	29.891	1.978	115
	CD1	4232	108.450	135.599	126.545	1.904	115
	CD2	141	22.530	132.622	127.271	9.084	4
	CE2	160	113.888	177.710	137.643	6.661	8
	CE3	3528	93.343	137.6	120.481	1.870	111
	CG	195	102.53	116.526	110.953	1.892	8
	CH2	3757	91.616	131.540	123.790	1.581	97
	CZ2	4029	81.812	132.031	114.271	1.421	111
	CZ3	3588	98.613	138.390	121.366	1.613	103
	N	12891	101.970	138.113	121.543	4.065	155
	NE1	6392	106.0	141.38	129.270	2.117	177
TYR	H	37739	4.156	12.34	8.275	0.714	295
	H1	1	8.359	8.359	8.359
	HA	21956	1.188	6.825	4.597	0.543	294
	HB2	20111	-0.494	4.7	2.908	0.360	438
	HB3	19567	-0.192	4.7	2.846	0.380	472
	HD1	17115	4.684	8.538	6.940	0.288	519
	HD2	14922	4.43	8.538	6.936	0.289	455
	HE1	16226	4.58	8.0400	6.701	0.221	467
	HE2	14244	4.58	8.5	6.703	0.223	405
	HH	287	-0.788	13.748	9.088	1.571	13
	C	22764	165.167	184.78	175.543	1.930	156
	CA	31466	38.582	69.56	58.164	2.471	90
	CB	28823	25.321	57.732	39.225	2.113	228
	CD1	10409	109.445	141.572	132.722	1.394	239
	CD2	7291	109.445	139.7599743	132.713	1.521	145
	CE1	10281	92.486	137.420	117.945	1.321	239
	CE2	7211	106.548	135.823	117.923	1.239	139
	CG	345	117.7	155.9	129.629	3.301	12
	CZ	229	126.43	161.75577	156.889	2.453	6
	N	35333	61.07	144.96	120.432	4.044	287
VAL	H	80517	3.98	12.585	8.266	0.653	565
	H1	1	8.194	8.194	8.194
	HA	48085	0.972	6.490	4.157	0.564	229
	HB	44052	-1.240	3.758	1.986	0.309	973
	MG1	45606	-1.55	2.573	0.822	0.261	1379
	MG2	44746	-2.32	3.32	0.805	0.277	1299
	C	51860	164.438	183.949	175.717	1.838	361
	CA	70825	39.654	77.145	62.525	2.816	151
	CB	64935	17.205	45.331	32.666	1.755	429
	CG1	40768	12.071	32.27	21.485	1.359	585
	CG2	39343	11.375	33.118	21.300	1.519	491
	N	77931	93.758	143.29	121.088	4.324	893