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	91331	3.53	13.9288	8.196	0.570	991
	H1	1	7.401	7.401	7.401
	HA	53649	0.870	6.514	4.237	0.419	1616
	MB	51796	-0.868	3.4106	1.356	0.244	1649
	C	59511	164.477	187.2	177.819	2.012	514
	CA	80439	35.77	72.252	53.133	1.915	414
	CB	75832	6.606	40.32	18.959	1.738	1436
	N	87764	98.053	142.81	123.397	3.404	933
ARG	H	59776	3.566	12.69	8.235	0.596	562
	HA	36632	1.291	6.618	4.285	0.443	738
	HB2	32735	-0.611	3.74	1.796	0.255	897
	HB3	30869	-0.74	3.74	1.765	0.267	848
	HD2	28499	1.041	4.849	3.118	0.227	1011
	HD3	25864	0.220	4.689	3.103	0.254	858
	HE	8873	2.201	11.88	7.355	0.565	477
	HG2	29042	-0.688	3.510	1.566	0.260	856
	HG3	26873	-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	36769	167.086	184.51	176.489	1.958	192
	CA	51386	35.7	74.477	56.759	2.256	167
	CB	47361	17.979	44.328	30.622	1.768	664
	CD	24705	27.121	51.425	43.164	0.919	668
	CG	24608	18.22	49.3900	27.213	1.191	503
	CZ	652	113.281	180.3	159.882	3.567	57
	N	55854	102.427	137.600	120.917	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	49315	2.610	12.675	8.322	0.606	753
	HA	29975	2.040	6.600	4.658	0.348	603
	HB2	27711	0.18	4.47	2.803	0.306	741
	HB3	26698	-0.074	4.766	2.748	0.325	733
	HD21	20027	2.06	9.767	7.327	0.474	359
	HD22	19744	2.578	9.986	7.148	0.489	409
	C	31009	166.8	187.551	175.285	1.739	242
	CA	43292	41.197	68.563	53.513	1.837	304
	CB	40694	23.164	57.35	38.680	1.632	690
	CG	2310	111.6	183.8	176.716	2.358	18
	N	46649	101.712	137.49	118.984	3.821	329
	ND2	17034	99.4	134.500	112.754	2.232	413
ASP	H	69902	4.062	12.68	8.294	0.552	925
	H1	1	8.133	8.133	8.133
	HA	41397	2.171	6.93	4.581	0.306	969
	HB2	38021	-0.39	6.6	2.711	0.259	852
	HB3	36404	-0.362	4.58	2.660	0.266	839
	HD2	10	0.968	12.12	6.567	3.358
	C	44761	166.8	182.955	176.422	1.667	383
	CA	61446	41.113	67.166	54.660	1.986	254
	CB	57684	26.5008	58.51	40.865	1.573	971
	CG	803	169.68	186.5	179.247	1.840	41
	N	67485	98.471	143.52	120.750	3.701	469
CYS	H	23924	4.379	12.660	8.378	0.671	200
	HA	18149	1.64	6.448	4.655	0.534	213
	HB2	17347	-0.488	4.715	2.955	0.427	503
	HB3	16889	-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	17297	41.514	68.074	58.022	3.448	24
	CB	16356	17.99	63.89	33.412	6.555	23
	N	18935	100.48	138.678	120.096	4.355	151
GLN	H	53255	3.505	12.6575	8.219	0.555	660
	HA	30729	1.567	7.34	4.257	0.416	736
	HB2	27452	-0.14	4.025	2.044	0.247	612
	HB3	26068	-0.520	4.04	2.015	0.260	606
	HE21	18630	3.39	9.922	7.228	0.439	284
	HE22	18370	3.59	9.79	7.034	0.433	342
	HG2	25383	-0.212	4.440	2.315	0.258	688
	HG3	23447	-0.406	4.44	2.295	0.275	706
	C	34117	166.539	185.308	176.335	1.865	153
	CA	46605	43.453	67.016	56.522	2.063	152
	CB	43024	18.425	44.203	29.147	1.744	669
	CD	2328	171.365	183.929	179.702	1.252	78
	CG	22903	21.64	51.08	33.785	1.087	443
	N	51307	103.877	139.55	120.105	3.425	508
	NE2	16607	92.49	133.301	111.870	1.685	471
GLU	H	91420	4.215	12.692	8.331	0.570	1113
	HA	54599	1.393	6.335	4.237	0.397	1474
	HB2	48601	0.340	3.44	2.021	0.203	1146
	HB3	45605	0.285	3.467	1.997	0.208	1104
	HE2	17	2.727	7.376	4.132	1.447	1
	HG2	44437	0.528	3.77	2.268	0.204	1162
	HG3	41317	0.555	3.832	2.250	0.208	1036
	C	59561	166.8	183.598	176.927	1.868	393
	CA	80148	41.955	71.16	57.297	2.048	326
	CB	74278	18.356	49.560	29.947	1.663	1115
	CD	886	173.41	188.710	182.183	2.295	59
	CG	40339	25.059	54.826	36.109	1.181	832
	N	88570	101.337	138.6	120.810	3.388	862
GLY	H	90567	2.881	12.22	8.328	0.609	2085
	H1	2	8.373	8.677	8.525	0.215
	HA2	52189	0.8215356351	6.983	3.959	0.362	1370
	HA3	49414	0.645	6.983	3.894	0.360	1389
	C	57349	163.029	187.394	173.902	1.771	943
	CA	79765	33.148	61.276	45.346	1.276	1026
	N	86044	91.124	139.866	109.545	3.508	1162
HIS	H	24570	3.139	12.392	8.244	0.662	436
	H2	1	7.839	7.839	7.839
	HA	15378	1.929	8.9	4.599	0.422	514
	HB2	14153	-0.038	8.7	3.104	0.349	647
	HB3	13667	-0.387	8.7	3.048	0.370	638
	HD1	635	2.73	65.5	8.819	4.946	30
	HD2	9643	-0.541	10.907	7.000	0.477	452
	HE1	7524	-0.202	10.8810	7.949	0.573	271
	HE2	279	6.037	16.53	9.591	2.244	26
	C	15288	166.900	183.120	175.245	1.933	91
	CA	21788	42.505	82	56.462	2.287	169
	CB	20235	18.745	46.978	30.253	2.071	304
	CD2	6453	110.516	159.946	120.287	3.251	140
	CE1	4994	104.667	144.756	137.586	2.315	101
	CG	229	117.54	139.557	132.259	2.972	7
	N	23231	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	61274	3.344	11.871	8.255	0.671	458
	HA	36942	1.32	6.362	4.152	0.543	208
	HB	34329	-1.280	3.87	1.788	0.286	719
	HG12	30744	-2.12	2.849	1.274	0.391	480
	HG13	29521	-2.368	2.990	1.203	0.405	450
	MD	35748	-1.468	2.82	0.683	0.279	1127
	MG	32659	-1.468	2.198	0.777	0.266	1039
	C	39258	166.4030	187.551	175.965	1.870	292
	CA	53937	39.563	71.856	61.670	2.672	125
	CB	49672	18.1	51.876	38.532	1.976	440
	CD1	32598	1.358	31.913	13.392	1.635	715
	CG1	27961	8.767	42.087	27.752	1.703	439
	CG2	29747	3.448	37.008	17.517	1.308	702
	N	58895	83.327	138.12	121.405	4.151	832
LEU	H	103044	3.012	13.220	8.215	0.626	794
	H1	6	7.340	8.484	8.204	0.446
	HA	61290	1.721	6.420	4.293	0.449	717
	HB2	55538	-1.252	4.1281	1.611	0.336	1098
	HB3	53102	-1.777	4.167	1.529	0.358	1087
	HG	48088	-1.06	3.9	1.511	0.330	979
	MD1	57884	-1.76	3.434	0.755	0.273	1994
	MD2	55843	-1.922	3.434	0.736	0.279	1872
	C	65885	166.222	189.78	177.103	1.895	492
	CA	90336	42.686	67.880	55.672	2.089	291
	CB	83208	26.4	53.70	42.204	1.816	1171
	CD1	50728	10.945	36.85	24.619	1.584	546
	CD2	48566	9.860	32.515	24.102	1.667	443
	CG	42795	15.3000	37.8	26.783	1.073	1197
	N	98597	84.655	177.633	121.855	3.807	642
LYS	H	85824	3.258	12.031	8.176	0.585	1029
	HA	52975	0.68	7.96	4.253	0.419	1110
	HB2	46910	-0.300	3.819	1.779	0.237	1250
	HB3	44133	-0.449	3.819	1.753	0.256	1163
	HD2	37282	-1.6800	3.19	1.607	0.205	1263
	HD3	33667	-0.534	3.193	1.600	0.209	1130
	HE2	36811	0.750	4.43	2.914	0.191	1290
	HE3	32585	1.171	4.550	2.908	0.196	1131
	HG2	42094	-0.77	3.128	1.369	0.247	1354
	HG3	38969	-0.871	3.046	1.354	0.261	1224
	C	52977	166.633	185.000	176.725	1.891	355
	CA	73339	40.726	75.496	56.949	2.145	259
	CB	67853	15.95	46.600	32.738	1.737	1057
	CD	34318	15.366	42.868	28.969	1.090	1107
	CE	32947	22.662	56.0	41.896	0.861	1179
	CG	36635	16.845	40.50	24.896	1.100	1092
	N	80801	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	24252	4.865	12.456	8.252	0.569	222
	H1	1	8.237	8.237	8.237
	HA	15064	1.127	6.35	4.388	0.453	316
	HB2	13290	-1.05	4.07	2.029	0.320	378
	HB3	12470	-0.99	3.47	1.995	0.332	308
	HG2	12098	-0.528	4.400	2.420	0.355	376
	HG3	11447	-0.528	4.240	2.396	0.370	361
	ME	9471	-0.713	8.381	1.890	0.374	348
	C	16192	165.891	185.212	176.254	2.019	80
	CA	22656	43.281	66.860	56.126	2.174	84
	CB	20748	17.370	46.46	32.906	2.123	314
	CE	8721	0.000	48.46	17.121	1.684	143
	CG	10520	15.937	51.7	32.033	1.302	219
	N	23576	102.804	138.547	120.160	3.414	232
PHE	H	43322	3.549	12.357	8.330	0.710	386
	HA	25700	1.33	6.868	4.602	0.553	202
	HB2	23708	0.159	4.461	3.001	0.359	475
	HB3	23128	-0.212	4.690	2.942	0.381	486
	HD1	19360	4.469	8.6518	7.056	0.309	584
	HD2	16632	4.469	8.6518	7.060	0.310	501
	HE1	16798	4.378	8.41	7.086	0.306	535
	HE2	14584	4.378	8.41	7.084	0.310	467
	HZ	11544	4.324	8.9479	6.997	0.413	395
	C	27283	166.845	184.929	175.485	1.937	178
	CA	37708	36.030	69.821	58.113	2.530	127
	CB	34986	25.52	56.739	39.864	2.023	326
	CD1	11774	116.948	148.7280	131.578	1.255	289
	CD2	8319	115.549	140.309	131.567	1.222	199
	CE1	10225	114.754	139.560	130.720	1.334	237
	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	41171	101.474	139.02	120.373	4.066	246
PRO	H	8	7.808	9.1660	8.519	0.473
	HA	29902	1.044	8.080	4.386	0.321	887
	HB2	27207	-0.75	4.590	2.079	0.339	780
	HB3	26391	-0.785	3.79	2.003	0.348	740
	HD2	24701	0.306	5.357	3.651	0.344	817
	HD3	23833	0.10	5.357	3.619	0.370	925
	HG2	24125	-0.7800	4.418	1.927	0.301	920
	HG3	22370	-0.880	4.418	1.906	0.312	858
	C	30853	168.381	183.423	176.777	1.433	448
	CA	42587	45.436	72.28	63.335	1.476	523
	CB	39159	20.914	50.25	31.836	1.141	1016
	CD	22124	26.918	66.221	50.342	1.045	476
	CG	22282	18.2800	50.753	27.199	1.108	519
	N	2676	110.492	145.74	135.542	5.256	350
SER	H	78147	2.9640	13.13	8.277	0.553	1102
	H1	1	7.930	7.930	7.930
	HA	45910	1.277	6.8530	4.466	0.392	1273
	HB2	41474	1.698	5.660	3.870	0.249	1052
	HB3	38295	1.190	5.574	3.847	0.267	982
	HG	776	0.13	8.97	5.333	1.049	47
	C	50309	164.470	197.1	174.630	1.670	596
	CA	69848	45.13	73.678	58.674	2.019	337
	CB	64113	30.255	78.834	63.789	1.503	950
	N	74919	95.97	133.684	116.334	3.364	869
THR	H	67012	5.173	11.804	8.224	0.604	833
	H1	1	8.810	8.810	8.810
	HA	39576	1.65	7.468	4.446	0.466	340
	HB	35473	0.92	8.346	4.166	0.319	542
	HG1	1228	-1.783	9.129	5.052	1.333	57
	MG	35615	-0.973	3.28	1.138	0.210	1149
	C	42312	165.5	185.319	174.552	1.688	479
	CA	58698	40.737	73.254	62.206	2.539	186
	CB	53792	28.964	81.526	69.697	1.681	648
	CG2	30790	11.7	36.170	21.552	1.092	712
	N	64301	95.262	141.606	115.340	4.666	447
TRP	H	14084	5.16	11.75862	8.260	0.768	124
	HA	8344	2.043	6.89	4.651	0.510	114
	HB2	7785	0.42	4.54	3.186	0.334	178
	HB3	7543	0.257	5.620	3.122	0.362	172
	HD1	6817	4.90	8.93	7.137	0.334	194
	HE1	8009	4.69	13.490	10.089	0.632	217
	HE3	5891	4.89	10	7.322	0.414	211
	HH2	5833	4.372	8.797	6.985	0.349	223
	HZ2	6315	4.655	8.5980	7.288	0.312	220
	HZ3	5691	3.877	8.898	6.881	0.364	181
	C	8306	166.766	182.7	176.237	1.976	53
	CA	11640	43.503	81.0	57.741	2.485	50
	CB	10624	18.633	52.3	29.893	1.977	115
	CD1	4231	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	3527	93.343	137.6	120.481	1.871	111
	CG	195	102.53	116.526	110.953	1.892	8
	CH2	3756	91.616	131.540	123.790	1.581	97
	CZ2	4027	81.812	132.031	114.272	1.420	111
	CZ3	3587	98.613	138.390	121.366	1.614	103
	N	12882	101.970	138.113	121.542	4.066	155
	NE1	6387	106.0	141.38	129.270	2.117	177
TYR	H	37703	4.156	12.34	8.276	0.714	294
	H1	1	8.359	8.359	8.359
	HA	21932	1.188	6.825	4.597	0.543	294
	HB2	20089	-0.494	4.7	2.909	0.360	438
	HB3	19546	-0.192	4.7	2.846	0.380	472
	HD1	17087	4.684	8.538	6.940	0.288	519
	HD2	14901	4.43	8.538	6.936	0.289	455
	HE1	16212	4.58	8.0400	6.701	0.221	466
	HE2	14236	4.58	8.5	6.703	0.223	404
	HH	287	-0.788	13.748	9.088	1.571	13
	C	22757	165.167	184.78	175.543	1.930	156
	CA	31449	38.582	69.56	58.164	2.471	90
	CB	28807	25.321	57.732	39.226	2.113	228
	CD1	10404	109.445	141.572	132.724	1.393	240
	CD2	7290	109.445	139.7599743	132.713	1.522	145
	CE1	10275	92.486	137.420	117.946	1.321	239
	CE2	7210	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	35314	61.07	144.96	120.433	4.044	289
VAL	H	80488	3.98	12.585	8.266	0.653	564
	H1	1	8.194	8.194	8.194
	HA	48072	0.972	6.490	4.157	0.564	229
	HB	44039	-1.240	3.758	1.986	0.309	973
	MG1	45521	-1.55	2.573	0.822	0.260	1396
	MG2	44664	-2.32	3.32	0.806	0.277	1301
	C	51850	164.438	183.949	175.717	1.838	361
	CA	70796	39.654	77.145	62.526	2.815	152
	CB	64910	17.205	45.331	32.667	1.755	426
	CG1	40684	12.071	32.27	21.489	1.354	587
	CG2	39262	11.375	33.118	21.304	1.515	492
	N	77904	93.758	143.29	121.089	4.324	891