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	76649	3.53	13.9288	8.192	0.577	830
	HA	49083	0.870	6.514	4.239	0.421	1471
	MB	47172	-0.830	3.4106	1.357	0.244	1495
	C	49948	164.477	187.2	177.833	2.040	443
	CA	68046	39.922	72.252	53.167	1.926	356
	CB	64296	6.606	40.32	18.966	1.754	1251
	N	73252	98.053	142.81	123.336	3.440	821
ARG	H	51045	3.566	12.69	8.234	0.597	499
	HA	33718	1.291	6.618	4.286	0.444	672
	HB2	30288	-0.616	3.74	1.796	0.256	819
	HB3	28681	-0.74	3.74	1.765	0.268	786
	HD2	26493	1.041	4.849	3.118	0.229	947
	HD3	24139	0.151	4.689	3.102	0.259	785
	HE	8292	2.201	11.88	7.356	0.567	451
	HG2	26981	-0.711	3.510	1.567	0.261	801
	HG3	25076	-0.742	3.510	1.546	0.279	799
	HH11	671	5.642	9.82	6.900	0.435	35
	HH12	519	5.920	8.76	6.844	0.361	26
	HH21	576	4.845	9.663	6.802	0.398	37
	HH22	471	5.920	8.776	6.790	0.349	39
	C	31164	167.44	184.51	176.504	1.978	156
	CA	43985	35.7	74.477	56.785	2.265	150
	CB	40714	20.775	43.392	30.635	1.773	581
	CD	22806	27.121	50.882	43.162	0.916	632
	CG	22638	18.22	49.3900	27.217	1.192	463
	CZ	605	113.281	180.3	159.845	3.548	53
	N	47245	102.427	137.600	120.871	3.591	433
	NE	4635	67.00	99.808	84.589	1.624	1441
	NH1	139	67.6	87.82	74.209	5.003	39
	NH2	119	69.258	87.83	72.768	2.999	45
ASN	H	42077	2.610	12.675	8.322	0.609	636
	HA	27658	2.040	6.600	4.660	0.349	563
	HB2	25652	0.18	4.47	2.803	0.307	684
	HB3	24750	-0.074	4.766	2.750	0.325	681
	HD21	18723	2.06	9.767	7.330	0.477	340
	HD22	18481	2.578	9.986	7.148	0.492	391
	C	26477	166.8	185.3000	175.314	1.749	201
	CA	37123	41.197	68.563	53.537	1.852	261
	CB	35019	23.164	57.35	38.694	1.638	587
	CG	2083	111.6	183.8	176.710	2.418	14
	N	39542	101.712	137.49	118.952	3.859	297
	ND2	16000	99.4	134.500	112.751	2.242	389
ASP	H	59844	4.062	12.68	8.298	0.555	809
	HA	38239	2.171	6.93	4.582	0.308	889
	HB2	35278	-0.39	6.6	2.711	0.259	798
	HB3	33899	-0.362	4.58	2.661	0.267	769
	HD2	10	4.5750	12.12	6.966	2.812
	C	38220	166.8	182.955	176.446	1.674	328
	CA	52809	41.113	67.166	54.686	1.994	222
	CB	49762	26.5008	58.51	40.873	1.574	858
	CG	686	33.593	186.5	179.029	5.850	14
	N	57557	101.90	143.52	120.720	3.726	405
CYS	H	21192	4.379	12.660	8.382	0.671	193
	HA	16800	1.64	6.448	4.655	0.538	206
	HB2	16098	-0.488	4.715	2.956	0.430	471
	HB3	15714	-0.83	4.77	2.891	0.441	471
	HG	193	-1.830	8.486	2.098	1.329	6
	C	10020	166.733	187.591	174.871	2.023	53
	CA	15163	41.514	68.074	58.067	3.458	24
	CB	14403	17.99	63.89	33.444	6.528	23
	N	16465	100.48	138.678	120.104	4.389	142
GLN	H	44185	3.505	12.224	8.216	0.565	553
	HA	28191	1.567	6.4420	4.257	0.418	674
	HB2	25361	-0.14	4.025	2.045	0.249	560
	HB3	24168	-0.560	4.04	2.016	0.262	565
	HE21	17341	3.39	9.922	7.225	0.441	272
	HE22	17247	3.59	9.79	7.034	0.431	323
	HG2	23550	-0.212	4.440	2.316	0.261	647
	HG3	21848	-0.406	4.44	2.296	0.277	657
	C	28530	168.085	185.308	176.367	1.884	130
	CA	39262	43.453	67.016	56.572	2.078	132
	CB	36622	18.425	43.649	29.159	1.760	573
	CD	2069	171.365	183.929	179.723	1.222	74
	CG	21064	21.64	51.080	33.790	1.084	426
	N	42372	103.877	139.55	120.015	3.483	432
	NE2	15492	92.49	133.301	111.862	1.696	436
GLU	H	78402	4.244	12.692	8.330	0.573	977
	HA	50355	1.393	6.3150	4.239	0.399	1339
	HB2	45054	0.340	3.44	2.021	0.204	1071
	HB3	42447	0.285	3.467	1.998	0.210	1014
	HE2	7	2.727	6.69	3.929	1.887	1
	HG2	41399	0.528	3.77	2.268	0.206	1065
	HG3	38665	0.462	3.832	2.249	0.209	974
	C	51047	166.8	183.598	176.953	1.881	337
	CA	69216	41.955	71.16	57.323	2.057	297
	CB	64363	18.356	49.560	29.962	1.678	992
	CD	772	173.41	187.0	182.320	2.142	51
	CG	37331	25.059	54.826	36.113	1.176	765
	N	75741	101.337	138.6	120.773	3.402	769
GLY	H	75897	2.881	12.22	8.330	0.618	1828
	H1	2	8.373	8.677	8.525	0.215
	HA2	47808	0.844	6.983	3.961	0.362	1268
	HA3	45537	0.645	6.983	3.895	0.362	1297
	C	48126	163.272	187.394	173.906	1.790	809
	CA	67462	33.148	61.276	45.358	1.285	884
	N	71443	93.604	162.194	109.550	3.588	981
HIS	H	20919	3.970	12.392	8.247	0.664	403
	HA	14193	1.929	8.9	4.601	0.422	490
	HB2	13103	-0.038	8.7	3.103	0.349	620
	HB3	12710	-0.387	8.7	3.048	0.373	608
	HD1	589	2.73	76.7	9.023	6.424	30
	HD2	9084	0.264	9.415	6.999	0.469	454
	HE1	7127	0.075	10.8810	7.948	0.562	271
	HE2	240	6.573	16.53	9.491	2.281	26
	C	13140	166.900	183.120	175.267	1.940	82
	CA	18825	43.308	71.15	56.489	2.287	156
	CB	17595	18.745	54.9	30.257	2.092	262
	CD2	6033	110.516	159.946	120.291	3.260	130
	CE1	4676	104.667	144.756	137.603	2.296	98
	CG	182	117.54	139.557	132.257	3.057	7
	N	19608	103.986	136.48	119.749	4.024	227
	ND1	346	162.040	229.140	193.344	19.160	76
	NE2	364	161.098	226.759	184.083	16.775	26
ILE	H	52946	3.42	11.871	8.259	0.674	378
	HA	34235	1.32	6.362	4.153	0.545	188
	HB	31935	-1.280	3.87	1.787	0.287	675
	HG12	28750	-2.12	2.849	1.274	0.393	447
	HG13	27651	-2.368	2.990	1.203	0.407	420
	MD	32555	-1.468	2.82	0.682	0.281	1035
	MG	30453	-1.468	2.198	0.777	0.267	980
	C	33952	166.4030	187.551	175.968	1.875	259
	CA	46733	39.563	71.856	61.689	2.676	116
	CB	43289	18.1	51.876	38.541	1.979	380
	CD1	29301	1.358	31.913	13.392	1.641	665
	CG1	25766	8.767	42.087	27.751	1.698	410
	CG2	27322	3.448	37.008	17.522	1.317	651
	N	50501	83.327	138.12	121.421	4.169	746
LEU	H	87854	3.012	13.220	8.214	0.625	685
	HA	56524	1.721	6.420	4.295	0.451	659
	HB2	51523	-1.252	4.1281	1.611	0.337	1004
	HB3	49426	-1.777	3.2260	1.528	0.358	1015
	HG	44968	-1.06	3.9	1.512	0.329	914
	MD1	52750	-1.76	2.3640	0.755	0.272	1851
	MD2	50831	-1.922	2.349	0.735	0.279	1724
	C	56294	166.222	189.78	177.112	1.907	422
	CA	77441	37.916	67.880	55.694	2.102	259
	CB	71945	26.4	55.546	42.227	1.819	994
	CD1	45838	10.945	36.85	24.630	1.582	504
	CD2	43856	9.860	32.515	24.098	1.671	407
	CG	39752	15.3000	37.8	26.780	1.078	1125
	N	83564	84.655	177.633	121.828	3.813	553
LYS	H	73556	2.740	12.031	8.175	0.588	909
	HA	48835	0.68	6.25	4.255	0.422	1016
	HB2	43438	-0.336	3.882	1.779	0.239	1173
	HB3	41120	-0.449	3.882	1.753	0.258	1084
	HD2	34678	-1.6800	3.19	1.607	0.207	1184
	HD3	31512	-0.534	3.193	1.599	0.211	1047
	HE2	34244	0.67	4.43	2.913	0.193	1196
	HE3	30460	1.171	4.550	2.908	0.197	1063
	HG2	39122	-0.77	3.128	1.369	0.248	1281
	HG3	36366	-0.871	3.046	1.354	0.262	1154
	C	45657	166.633	185.000	176.751	1.893	315
	CA	63286	40.726	75.496	56.973	2.155	233
	CB	58869	21.192	46.600	32.755	1.741	925
	CD	31908	15.366	42.868	28.967	1.090	1038
	CE	30689	22.662	56.0	41.893	0.860	1066
	CG	33933	16.845	40.50	24.898	1.107	1025
	N	68940	101.1	140.3	121.086	3.664	580
	NZ	105	20.9	47.3444	32.983	2.592	121
	QZ	1326	1.949	9.90	7.414	0.596	63
MET	H	20786	4.865	12.456	8.248	0.568	191
	HA	13934	1.127	6.35	4.387	0.456	282
	HB2	12330	-1.05	4.07	2.028	0.322	358
	HB3	11618	-0.99	3.47	1.994	0.333	291
	HG2	11286	-0.528	4.400	2.420	0.355	360
	HG3	10714	-0.528	4.240	2.395	0.372	345
	ME	8626	-0.713	8.381	1.888	0.381	315
	C	13841	167.4	183.159	176.282	2.030	72
	CA	19439	43.281	66.860	56.171	2.179	74
	CB	17876	17.370	46.46	32.909	2.134	278
	CE	7904	0.000	48.46	17.123	1.730	134
	CG	9726	15.937	51.7	32.032	1.330	194
	N	20093	102.804	138.547	120.099	3.417	210
PHE	H	37111	3.549	12.1759	8.330	0.708	325
	HA	23721	1.33	6.868	4.607	0.556	187
	HB2	21894	0.159	4.461	3.000	0.361	442
	HB3	21398	-0.212	4.690	2.942	0.382	465
	HD1	18116	4.469	8.6518	7.058	0.309	559
	HD2	15525	4.469	8.6518	7.062	0.309	479
	HE1	15776	4.378	8.41	7.087	0.306	509
	HE2	13666	4.378	8.41	7.085	0.310	445
	HZ	10877	4.324	8.9479	6.997	0.413	366
	C	23367	166.845	184.929	175.500	1.945	152
	CA	32415	36.030	69.821	58.135	2.545	115
	CB	30233	25.52	56.739	39.896	2.033	286
	CD1	10997	116.948	148.7280	131.583	1.246	265
	CD2	7802	115.549	140.309	131.574	1.206	185
	CE1	9584	114.754	139.560	130.729	1.305	226
	CE2	6792	114.7	139.70	130.762	1.188	156
	CG	311	127.24	156.3	138.286	2.978	13
	CZ	7062	115.100	147.2589	129.242	1.477	148
	N	35066	101.474	139.02	120.371	4.090	210
PRO	H	6	7.808	8.995	8.466	0.452
	HA	27357	1.044	8.080	4.387	0.321	808
	HB2	25087	-0.75	4.590	2.078	0.341	706
	HB3	24376	-0.785	3.79	2.004	0.351	694
	HD2	22917	0.48	5.357	3.652	0.344	769
	HD3	22134	0.10	5.357	3.620	0.372	865
	HG2	22400	-0.801	4.418	1.928	0.303	849
	HG3	20832	-0.90	4.418	1.906	0.314	815
	C	25670	168.381	183.423	176.769	1.456	371
	CA	36113	48.557	72.28	63.346	1.493	440
	CB	33441	20.914	50.25	31.835	1.150	876
	CD	20339	26.918	66.221	50.346	1.044	445
	CG	20406	18.2800	50.753	27.206	1.101	485
	N	1903	110.492	145.739	135.496	5.228	307
SER	H	64793	2.9640	13.13	8.274	0.565	908
	HA	42199	1.277	6.8530	4.468	0.394	1151
	HB2	38291	1.66	5.453	3.871	0.252	963
	HB3	35553	1.145	5.453	3.847	0.271	900
	HG	689	0.13	8.97	5.341	1.058	33
	C	41838	164.470	197.1	174.645	1.696	466
	CA	58516	45.13	73.678	58.713	2.049	277
	CB	54003	31.400	78.834	63.805	1.499	876
	N	61534	95.97	133.684	116.301	3.429	694
THR	H	56605	5.173	11.804	8.225	0.608	746
	HA	36495	1.65	7.468	4.446	0.468	317
	HB	32910	0.92	8.346	4.166	0.320	514
	HG1	1153	-1.783	9.129	5.092	1.291	73
	MG	32889	-0.973	3.28	1.139	0.211	1067
	C	35843	165.5	185.319	174.572	1.697	418
	CA	49894	40.737	73.254	62.229	2.562	156
	CB	45978	27.09	81.526	69.695	1.709	588
	CG2	28013	11.7	36.170	21.549	1.096	662
	N	53940	95.262	141.606	115.326	4.691	379
TRP	H	11917	5.16	11.75862	8.260	0.758	129
	HA	7659	2.043	6.580	4.656	0.508	103
	HB2	7162	0.42	4.54	3.188	0.335	164
	HB3	6952	0.257	4.440	3.124	0.361	165
	HD1	6336	4.90	8.93	7.138	0.334	176
	HE1	7202	4.69	13.490	10.085	0.638	197
	HE3	5508	4.89	10	7.323	0.409	198
	HH2	5445	4.372	8.797	6.982	0.350	211
	HZ2	5891	4.655	8.5980	7.287	0.315	199
	HZ3	5312	3.877	8.898	6.878	0.364	173
	C	7067	168.169	182.7	176.240	1.980	50
	CA	9989	43.503	81.0	57.739	2.505	45
	CB	9193	18.633	52.3	29.900	1.961	106
	CD1	3951	108.450	135.599	126.579	1.839	114
	CD2	131	120.000	132.622	128.037	1.920	6
	CE2	153	113.888	177.710	137.992	6.341	10
	CE3	3310	93.343	137.600	120.504	1.785	106
	CG	180	102.53	116.526	110.976	1.920	8
	CH2	3511	91.616	131.540	123.805	1.525	94
	CZ2	3753	81.812	134.7	114.268	1.406	101
	CZ3	3358	98.613	138.390	121.379	1.573	93
	N	10779	101.970	138.113	121.547	4.014	163
	NE1	5716	106.0	141.38	129.257	2.148	162
TYR	H	31386	4.156	12.34	8.285	0.720	229
	HA	20176	1.188	6.825	4.600	0.546	271
	HB2	18524	-0.494	4.7	2.907	0.362	407
	HB3	18080	-0.192	4.7	2.846	0.382	445
	HD1	15912	4.684	8.538	6.940	0.290	486
	HD2	13857	4.43	8.538	6.936	0.290	425
	HE1	15106	4.58	8.0400	6.702	0.224	436
	HE2	13248	4.58	8.5	6.703	0.225	370
	HH	268	-0.788	13.748	9.066	1.619	10
	C	19313	167.860	184.78	175.545	1.935	138
	CA	26791	38.582	69.56	58.185	2.486	71
	CB	24688	25.321	57.732	39.244	2.114	203
	CD1	9648	115.3	141.572	132.723	1.375	241
	CD2	6771	113.003	139.472	132.714	1.481	145
	CE1	9533	92.486	137.420	117.950	1.339	224
	CE2	6685	106.548	135.823	117.925	1.244	133
	CG	296	117.7	155.9	129.754	3.409	12
	CZ	190	126.43	160.45	156.827	2.635	6
	N	29111	61.07	144.96	120.448	4.062	246
VAL	H	68470	2.58115	12.585	8.267	0.658	494
	HA	44405	0.972	6.298	4.159	0.566	216
	HB	40897	-1.240	3.758	1.986	0.310	918
	MG1	41610	-1.55	2.573	0.824	0.260	1281
	MG2	40831	-2.32	3.32	0.806	0.277	1202
	C	44532	165.654	183.949	175.732	1.841	314
	CA	60859	39.654	77.145	62.559	2.831	136
	CB	56057	17.205	45.331	32.684	1.761	380
	CG1	36691	12.071	32.27	21.496	1.357	547
	CG2	35456	11.375	33.118	21.302	1.515	453
	N	65850	93.758	143.29	121.075	4.362	777