Statistics Calculated for Selected Chemical Shifts from Atoms in the 20 Common Amino Acids

BMRB Entries not included in the calculations for this table contained aromatic and/or paramagnetic ligand(s), or chemical shifts outside eight standard deviations from the average calculated for the full BMRB database, or a chemical shift for at least one carbon bound proton that was greater than 10ppm or was less than -2.5ppm. These criteria were used to eliminate from the calculations chemical shifts from paramagnetic proteins, from proteins with aromatic prosthetic groups, and from entries where unusual chemical shift referencing was used.

Compound ID	Atom Name	Number of Shifts	Minimum Shift	Maximum Shift	Average Shift	Standard Deviation	Shift Outliers	Distribution Histogram
ALA	H	79291	3.53	13.9288	8.193	0.575	856
	HA	50178	0.870	6.514	4.238	0.420	1528
	MB	48175	-0.830	3.4106	1.357	0.244	1523
	C	51781	164.477	187.2	177.833	2.037	455
	CA	70365	39.922	72.252	53.164	1.926	372
	CB	66470	6.606	40.32	18.961	1.748	1295
	N	75858	98.053	142.81	123.346	3.429	843
ARG	H	52669	3.566	12.69	8.234	0.597	513
	HA	34375	1.291	6.618	4.286	0.444	682
	HB2	30862	-0.611	3.74	1.796	0.255	846
	HB3	29178	-0.74	3.74	1.765	0.267	802
	HD2	26935	1.041	4.849	3.118	0.229	955
	HD3	24527	0.199	4.689	3.102	0.257	805
	HE	8421	2.201	11.88	7.357	0.565	457
	HG2	27430	-0.688	3.510	1.567	0.260	818
	HG3	25482	-0.742	3.510	1.547	0.278	812
	HH11	676	5.642	9.82	6.898	0.433	37
	HH12	525	5.920	8.76	6.845	0.361	27
	HH21	582	4.845	9.663	6.807	0.401	37
	HH22	476	5.920	8.776	6.796	0.353	40
	C	32297	167.086	184.51	176.501	1.976	166
	CA	45418	35.7	74.477	56.779	2.266	157
	CB	42020	20.775	43.392	30.630	1.770	600
	CD	23231	27.121	50.882	43.161	0.915	642
	CG	23062	18.22	49.3900	27.217	1.197	468
	CZ	617	113.281	180.3	159.862	3.581	53
	N	48845	102.427	137.600	120.873	3.591	447
	NE	4701	67.00	99.808	84.591	1.617	1457
	NH1	140	67.6	87.82	74.189	4.991	39
	NH2	119	69.258	87.83	72.768	2.999	45
ASN	H	43377	2.610	12.675	8.322	0.607	651
	HA	28212	2.040	6.600	4.659	0.349	572
	HB2	26148	0.18	4.47	2.803	0.308	689
	HB3	25227	-0.074	4.766	2.750	0.326	694
	HD21	19024	2.06	9.767	7.329	0.477	341
	HD22	18776	2.578	9.986	7.148	0.491	395
	C	27372	166.8	187.551	175.311	1.750	206
	CA	38266	41.197	68.563	53.532	1.849	269
	CB	36106	23.164	57.35	38.687	1.636	622
	CG	2142	111.6	183.8	176.700	2.401	15
	N	40801	101.712	137.49	118.958	3.854	300
	ND2	16239	99.4	134.500	112.749	2.238	393
ASP	H	61618	4.062	12.68	8.296	0.554	822
	HA	38925	2.171	6.93	4.582	0.307	900
	HB2	35876	-0.39	6.6	2.711	0.260	800
	HB3	34458	-0.362	4.58	2.661	0.267	778
	HD2	10	4.5750	12.12	6.966	2.812
	C	39488	166.8	182.955	176.440	1.675	344
	CA	54370	41.113	67.166	54.679	1.993	223
	CB	51239	26.5008	58.51	40.869	1.575	873
	CG	727	169.68	186.5	179.194	1.876	39
	N	59292	101.90	143.52	120.728	3.723	412
CYS	H	21693	4.379	12.660	8.381	0.672	193
	HA	17064	1.64	6.448	4.654	0.537	206
	HB2	16341	-0.488	4.715	2.956	0.429	476
	HB3	15942	-0.83	4.77	2.892	0.440	477
	HG	207	-1.830	8.486	2.079	1.304	6
	C	10322	166.733	187.591	174.853	2.025	55
	CA	15573	41.514	68.074	58.051	3.456	24
	CB	14779	17.99	63.89	33.446	6.541	23
	N	16932	100.48	138.678	120.102	4.380	143
GLN	H	46035	3.505	12.224	8.217	0.561	575
	HA	28782	1.567	6.4420	4.256	0.416	701
	HB2	25864	-0.14	4.025	2.045	0.248	580
	HB3	24624	-0.560	4.04	2.016	0.262	570
	HE21	17741	3.39	9.922	7.229	0.439	277
	HE22	17498	3.59	9.79	7.034	0.431	327
	HG2	23961	-0.212	4.440	2.315	0.260	654
	HG3	22204	-0.406	4.44	2.296	0.276	671
	C	29922	166.539	185.308	176.370	1.876	137
	CA	40891	43.453	67.016	56.568	2.072	136
	CB	37907	18.425	43.649	29.153	1.752	592
	CD	2137	171.365	183.929	179.711	1.234	75
	CG	21457	21.64	51.08	33.791	1.081	428
	N	44172	103.877	139.55	120.028	3.463	451
	NE2	15856	92.49	133.301	111.870	1.683	442
GLU	H	80716	4.215	12.692	8.330	0.573	999
	HA	51286	1.393	6.3150	4.239	0.399	1366
	HB2	45847	0.340	3.44	2.021	0.204	1082
	HB3	43148	0.285	3.467	1.998	0.209	1048
	HE2	7	2.727	6.69	3.929	1.887	1
	HG2	42053	0.528	3.77	2.268	0.205	1101
	HG3	39259	0.476	3.832	2.249	0.209	985
	C	52715	166.8	183.598	176.949	1.881	351
	CA	71262	41.955	71.16	57.320	2.057	306
	CB	66291	18.356	49.560	29.958	1.673	1024
	CD	825	173.41	187.0	182.194	2.303	59
	CG	37973	25.059	54.826	36.114	1.176	786
	N	78019	101.337	138.6	120.779	3.395	788
GLY	H	78477	2.881	12.22	8.330	0.617	1875
	H1	2	8.373	8.677	8.525	0.215
	HA2	48843	0.844	6.983	3.961	0.361	1290
	HA3	46458	0.645	6.983	3.895	0.361	1321
	C	49928	163.029	187.394	173.905	1.785	834
	CA	69742	33.148	61.276	45.355	1.285	896
	N	73996	93.604	162.194	109.548	3.573	1020
HIS	H	21711	3.970	12.392	8.247	0.666	404
	HA	14469	1.929	8.9	4.600	0.421	497
	HB2	13345	-0.038	8.7	3.104	0.349	623
	HB3	12926	-0.387	8.7	3.048	0.372	611
	HD1	591	2.73	76.7	9.016	6.415	30
	HD2	9191	0.264	9.415	7.000	0.467	455
	HE1	7213	0.075	10.8810	7.950	0.560	271
	HE2	242	6.573	16.53	9.485	2.276	27
	C	13571	166.900	183.120	175.265	1.937	83
	CA	19376	43.308	71.15	56.483	2.285	156
	CB	18094	18.745	54.9	30.252	2.091	266
	CD2	6123	110.516	159.946	120.285	3.247	134
	CE1	4750	104.667	144.756	137.607	2.284	98
	CG	197	117.54	139.557	132.329	3.065	7
	N	20386	103.986	136.48	119.749	4.033	239
	ND1	352	162.040	229.140	193.413	19.088	80
	NE2	375	161.098	226.759	183.956	16.603	26
ILE	H	54373	3.344	11.871	8.258	0.673	391
	HA	34820	1.32	6.362	4.152	0.545	190
	HB	32464	-1.280	3.87	1.787	0.287	686
	HG12	29172	-2.12	2.849	1.274	0.393	453
	HG13	28051	-2.368	2.990	1.203	0.406	429
	MD	33211	-1.468	2.82	0.683	0.280	1067
	MG	30907	-1.468	2.198	0.777	0.267	989
	C	34951	166.4030	187.551	175.969	1.872	270
	CA	48007	39.563	71.856	61.692	2.676	116
	CB	44469	18.1	51.876	38.535	1.974	396
	CD1	29986	1.358	31.913	13.394	1.635	681
	CG1	26213	8.767	42.087	27.758	1.694	415
	CG2	27826	3.448	37.008	17.521	1.311	663
	N	51932	83.327	138.12	121.419	4.171	758
LEU	H	90728	3.012	13.220	8.214	0.626	730
	HA	57690	1.721	6.420	4.294	0.451	670
	HB2	52551	-1.252	4.1281	1.611	0.337	1022
	HB3	50348	-1.777	3.2260	1.528	0.358	1031
	HG	45713	-1.06	3.9	1.512	0.329	930
	MD1	53904	-1.76	2.3640	0.755	0.272	1874
	MD2	51960	-1.922	2.349	0.736	0.278	1778
	C	58261	166.222	189.78	177.114	1.908	438
	CA	79973	37.916	67.880	55.693	2.102	265
	CB	74203	26.4	55.546	42.219	1.815	1022
	CD1	46910	10.945	36.85	24.628	1.580	514
	CD2	44914	9.860	32.515	24.100	1.670	411
	CG	40470	15.3000	37.8	26.781	1.075	1141
	N	86378	84.655	177.633	121.831	3.810	559
LYS	H	75956	2.740	12.031	8.176	0.586	933
	HA	49755	0.68	6.25	4.254	0.421	1045
	HB2	44250	-0.336	3.882	1.779	0.239	1187
	HB3	41832	-0.449	3.882	1.752	0.258	1088
	HD2	35241	-1.6800	3.19	1.607	0.206	1199
	HD3	32003	-0.567	3.193	1.599	0.211	1059
	HE2	34838	0.67	4.43	2.913	0.193	1203
	HE3	30965	1.171	4.550	2.908	0.197	1071
	HG2	39777	-0.77	3.128	1.369	0.248	1292
	HG3	36949	-0.871	3.046	1.354	0.262	1165
	C	47124	166.633	185.000	176.746	1.894	326
	CA	65206	40.726	75.496	56.972	2.153	238
	CB	60635	15.95	46.600	32.750	1.737	956
	CD	32441	15.366	42.868	28.966	1.088	1054
	CE	31201	22.662	56.0	41.894	0.860	1078
	CG	34522	16.845	40.50	24.898	1.107	1033
	N	71238	101.1	140.3	121.097	3.664	597
	NZ	108	20.9	47.3444	33.078	2.827	122
	QZ	1370	1.949	9.90	7.418	0.587	64
MET	H	21458	4.865	12.456	8.247	0.567	199
	HA	14212	1.127	6.35	4.388	0.455	289
	HB2	12570	-1.05	4.07	2.029	0.321	363
	HB3	11823	-0.99	3.47	1.994	0.333	295
	HG2	11481	-0.528	4.400	2.421	0.354	364
	HG3	10889	-0.528	4.240	2.396	0.371	351
	ME	8833	-0.713	8.381	1.889	0.379	322
	C	14333	165.891	183.159	176.280	2.029	74
	CA	20065	43.281	66.860	56.164	2.176	77
	CB	18455	17.370	46.46	32.908	2.128	287
	CE	8113	0.000	48.46	17.124	1.712	137
	CG	9901	15.937	51.7	32.035	1.324	195
	N	20763	102.804	138.547	120.102	3.412	211
PHE	H	38281	3.549	12.1759	8.331	0.710	335
	HA	24215	1.33	6.868	4.606	0.555	191
	HB2	22350	0.159	4.461	3.001	0.360	457
	HB3	21830	-0.212	4.690	2.942	0.381	469
	HD1	18412	4.469	8.6518	7.058	0.308	564
	HD2	15789	4.469	8.6518	7.063	0.308	487
	HE1	16034	4.378	8.41	7.088	0.306	513
	HE2	13904	4.378	8.41	7.085	0.310	449
	HZ	11050	4.324	8.9479	6.997	0.412	371
	C	24133	166.845	184.929	175.494	1.945	154
	CA	33416	36.030	69.821	58.133	2.546	123
	CB	31172	25.52	56.739	39.886	2.032	293
	CD1	11208	116.948	148.7280	131.580	1.245	269
	CD2	7919	115.549	140.309	131.572	1.206	187
	CE1	9759	114.754	139.560	130.722	1.321	222
	CE2	6893	114.7	139.70	130.755	1.215	153
	CG	345	127.24	156.3	138.262	2.935	15
	CZ	7200	115.100	147.2589	129.237	1.477	149
	N	36211	101.474	139.02	120.369	4.085	213
PRO	H	7	7.34506929	8.995	8.306	0.592
	HA	27922	1.044	8.080	4.387	0.321	820
	HB2	25573	-0.75	4.590	2.079	0.341	717
	HB3	24823	-0.785	3.79	2.005	0.350	708
	HD2	23314	0.48	5.357	3.651	0.345	779
	HD3	22516	0.10	5.357	3.620	0.371	882
	HG2	22768	-0.801	4.418	1.928	0.304	858
	HG3	21181	-0.90	4.418	1.906	0.314	821
	C	26600	168.381	183.423	176.771	1.453	385
	CA	37297	45.436	72.28	63.343	1.491	448
	CB	34528	20.914	50.25	31.831	1.147	904
	CD	20739	26.918	66.221	50.342	1.046	449
	CG	20794	18.2800	50.753	27.204	1.102	481
	N	2013	110.492	145.739	135.547	5.146	319
SER	H	66944	2.9640	13.13	8.274	0.563	943
	HA	43009	1.277	6.8530	4.467	0.393	1178
	HB2	39045	1.66	5.660	3.871	0.252	975
	HB3	36200	1.145	5.574	3.847	0.270	917
	HG	704	0.13	8.97	5.335	1.062	33
	C	43373	164.470	197.1	174.646	1.693	483
	CA	60471	45.13	73.678	58.710	2.047	284
	CB	55785	31.400	78.834	63.802	1.494	893
	N	63695	95.97	133.684	116.302	3.417	712
THR	H	58550	5.173	11.804	8.224	0.607	764
	HA	37196	1.65	7.468	4.446	0.467	326
	HB	33478	0.92	8.346	4.166	0.320	524
	HG1	1167	-1.783	9.129	5.070	1.318	56
	MG	33442	-0.973	3.28	1.139	0.210	1089
	C	37133	165.5	185.319	174.565	1.697	431
	CA	51566	40.737	73.254	62.224	2.561	159
	CB	47535	27.09	81.526	69.695	1.702	595
	CG2	28577	11.7	36.170	21.551	1.093	674
	N	55881	95.262	141.606	115.323	4.682	385
TRP	H	12260	5.16	11.75862	8.261	0.761	125
	HA	7808	2.043	6.580	4.655	0.509	107
	HB2	7294	0.42	4.54	3.189	0.334	164
	HB3	7074	0.257	4.440	3.125	0.361	167
	HD1	6429	4.90	8.93	7.139	0.333	179
	HE1	7324	4.69	13.490	10.086	0.635	199
	HE3	5569	4.89	10	7.325	0.408	198
	HH2	5512	4.372	8.797	6.984	0.348	214
	HZ2	5964	4.655	8.5980	7.289	0.314	204
	HZ3	5375	3.877	8.898	6.880	0.363	175
	C	7316	166.766	182.7	176.237	1.984	52
	CA	10311	43.503	81.0	57.742	2.500	46
	CB	9467	18.633	52.3	29.897	1.961	108
	CD1	4007	108.450	135.599	126.576	1.839	117
	CD2	134	120.000	132.622	127.994	1.931	6
	CE2	156	113.888	177.710	137.947	6.287	11
	CE3	3351	93.343	137.600	120.513	1.793	109
	CG	186	102.53	116.526	110.977	1.909	8
	CH2	3559	91.616	131.540	123.810	1.519	94
	CZ2	3809	81.812	134.7	114.276	1.422	101
	CZ3	3402	98.613	138.390	121.380	1.567	93
	N	11113	101.970	138.113	121.550	4.013	165
	NE1	5819	106.0	141.38	129.260	2.138	165
TYR	H	32402	4.156	12.34	8.284	0.719	235
	HA	20545	1.188	6.825	4.599	0.545	273
	HB2	18867	-0.494	4.7	2.908	0.362	412
	HB3	18402	-0.192	4.7	2.846	0.382	447
	HD1	16157	4.684	8.538	6.940	0.289	496
	HD2	14086	4.43	8.538	6.936	0.290	427
	HE1	15339	4.58	8.0400	6.702	0.223	445
	HE2	13467	4.58	8.5	6.704	0.225	375
	HH	272	-0.788	13.748	9.077	1.615	10
	C	20017	165.167	184.78	175.545	1.942	141
	CA	27652	38.582	69.56	58.183	2.483	76
	CB	25491	25.321	57.732	39.237	2.110	205
	CD1	9850	115.3	141.572	132.721	1.371	244
	CD2	6899	113.003	139.472	132.713	1.476	147
	CE1	9723	92.486	137.420	117.945	1.337	225
	CE2	6814	106.548	135.823	117.921	1.255	134
	CG	324	117.7	155.9	129.679	3.351	12
	CZ	212	126.43	161.75577	156.873	2.536	6
	N	30119	61.07	144.96	120.448	4.064	247
VAL	H	70497	2.58115	12.585	8.266	0.657	513
	HA	45215	0.972	6.298	4.158	0.565	217
	HB	41576	-1.240	3.758	1.986	0.310	924
	MG1	42414	-1.55	2.573	0.824	0.260	1295
	MG2	41631	-2.32	3.32	0.806	0.277	1217
	C	46036	164.438	183.949	175.730	1.843	324
	CA	62735	39.654	77.145	62.558	2.830	137
	CB	57806	17.205	45.331	32.678	1.759	390
	CG1	37549	12.071	32.27	21.497	1.356	556
	CG2	36290	11.375	33.118	21.303	1.514	464
	N	67912	93.758	143.29	121.075	4.356	790