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	81914	3.53	13.9288	8.193	0.574	884
	HA	51070	0.870	6.514	4.238	0.419	1552
	MB	49059	-0.830	3.4106	1.358	0.243	1542
	C	53412	164.477	187.2	177.828	2.034	466
	CA	72674	35.77	72.252	53.158	1.927	376
	CB	68541	6.606	40.32	18.955	1.748	1331
	N	78431	98.053	142.81	123.356	3.422	862
ARG	H	54410	3.566	12.69	8.234	0.595	529
	HA	35063	1.291	6.618	4.285	0.443	700
	HB2	31433	-0.611	3.74	1.796	0.255	860
	HB3	29713	-0.74	3.74	1.766	0.267	815
	HD2	27404	1.041	4.849	3.118	0.228	971
	HD3	24941	0.199	4.689	3.103	0.256	823
	HE	8550	2.201	11.88	7.357	0.565	467
	HG2	27935	-0.688	3.510	1.567	0.260	828
	HG3	25910	-0.742	3.510	1.547	0.278	817
	HH11	691	5.642	9.82	6.895	0.431	37
	HH12	536	5.920	8.76	6.843	0.358	27
	HH21	595	4.845	9.663	6.806	0.397	37
	HH22	490	5.920	8.776	6.795	0.350	40
	C	33398	167.086	184.51	176.501	1.971	170
	CA	46980	35.7	74.477	56.784	2.263	160
	CB	43369	20.775	44.328	30.629	1.769	614
	CD	23664	27.121	51.422	43.165	0.914	653
	CG	23526	18.22	49.3900	27.220	1.195	480
	CZ	634	113.281	180.3	159.869	3.573	54
	N	50568	102.427	137.600	120.880	3.579	468
	NE	4757	67.00	99.808	84.596	1.613	1459
	NH1	150	67.6	87.82	74.099	4.841	39
	NH2	129	69.258	87.83	72.837	2.912	45
ASN	H	44801	2.610	12.675	8.322	0.605	675
	HA	28660	2.040	6.600	4.659	0.349	575
	HB2	26542	0.18	4.47	2.803	0.308	699
	HB3	25607	-0.074	4.766	2.750	0.325	699
	HD21	19281	2.06	9.767	7.330	0.475	351
	HD22	19015	2.578	9.986	7.148	0.490	398
	C	28274	166.8	187.551	175.304	1.747	213
	CA	39558	41.197	68.563	53.528	1.846	273
	CB	37256	23.164	57.35	38.686	1.629	636
	CG	2176	111.6	183.8	176.702	2.403	15
	N	42219	101.712	137.49	118.964	3.839	302
	ND2	16457	99.4	134.500	112.748	2.231	399
ASP	H	63659	4.062	12.68	8.295	0.553	838
	HA	39557	2.171	6.93	4.582	0.307	917
	HB2	36431	-0.39	6.6	2.711	0.260	817
	HB3	34977	-0.362	4.58	2.661	0.267	790
	HD2	11	0.968	12.12	6.421	3.223
	C	40836	166.8	182.955	176.435	1.674	351
	CA	56242	41.113	67.166	54.676	1.993	225
	CB	52886	26.5008	58.51	40.865	1.575	894
	CG	743	169.68	186.5	179.193	1.866	39
	N	61334	98.471	143.52	120.736	3.721	428
CYS	H	22209	4.379	12.660	8.381	0.670	195
	HA	17351	1.64	6.448	4.656	0.536	208
	HB2	16623	-0.488	4.715	2.956	0.428	484
	HB3	16215	-0.83	4.77	2.893	0.438	483
	HG	217	-1.830	8.486	2.081	1.279	9
	C	10562	166.733	187.591	174.838	2.026	55
	CA	16013	41.514	68.074	58.038	3.453	24
	CB	15176	17.99	63.89	33.445	6.552	23
	N	17401	100.48	138.678	120.094	4.371	144
GLN	H	47740	3.505	12.224	8.218	0.560	588
	HA	29302	1.567	7.34	4.256	0.416	705
	HB2	26285	-0.14	4.025	2.045	0.248	582
	HB3	24993	-0.520	4.04	2.016	0.261	579
	HE21	17933	3.39	9.922	7.230	0.439	277
	HE22	17687	3.59	9.79	7.034	0.431	331
	HG2	24331	-0.212	4.440	2.316	0.259	659
	HG3	22503	-0.406	4.44	2.296	0.275	682
	C	30996	166.539	185.308	176.365	1.875	142
	CA	42449	43.453	67.016	56.559	2.070	140
	CB	39209	18.425	43.649	29.150	1.750	609
	CD	2180	171.365	183.929	179.697	1.245	75
	CG	21843	21.64	51.08	33.792	1.081	435
	N	45883	103.877	139.55	120.041	3.455	460
	NE2	16038	92.49	133.301	111.870	1.683	444
GLU	H	83344	4.215	12.692	8.329	0.571	1040
	HA	52191	1.393	6.3150	4.238	0.398	1384
	HB2	46565	0.340	3.44	2.022	0.204	1098
	HB3	43806	0.285	3.467	1.998	0.209	1068
	HE2	17	2.727	7.376	4.132	1.447	1
	HG2	42682	0.528	3.77	2.269	0.205	1119
	HG3	39811	0.476	3.832	2.250	0.209	1001
	C	54469	166.8	183.598	176.944	1.879	362
	CA	73594	41.955	71.16	57.315	2.056	314
	CB	68297	18.356	49.560	29.952	1.669	1046
	CD	848	173.41	187.0	182.185	2.301	59
	CG	38601	25.059	54.826	36.115	1.174	795
	N	80611	101.337	138.6	120.784	3.388	810
GLY	H	81155	2.881	12.22	8.330	0.615	1940
	H1	2	8.373	8.677	8.525	0.215
	HA2	49609	0.844	6.983	3.960	0.360	1309
	HA3	47153	0.645	6.983	3.895	0.361	1336
	C	51598	145.321	187.394	173.901	1.787	854
	CA	72157	33.148	61.276	45.351	1.283	934
	N	76660	91.124	162.194	109.545	3.561	1041
HIS	H	22397	3.139	12.392	8.246	0.666	410
	HA	14728	1.929	8.9	4.601	0.424	498
	HB2	13580	-0.038	8.7	3.104	0.349	628
	HB3	13131	-0.387	8.7	3.048	0.371	614
	HD1	609	2.73	74.8	8.919	5.706	30
	HD2	9319	0.264	9.415	7.000	0.465	458
	HE1	7305	0.075	10.8810	7.951	0.560	272
	HE2	251	6.573	16.53	9.589	2.299	22
	C	14011	166.900	183.120	175.262	1.937	85
	CA	20004	43.308	82	56.485	2.296	157
	CB	18655	18.745	46.978	30.248	2.079	274
	CD2	6231	110.516	159.946	120.282	3.248	137
	CE1	4833	104.667	144.756	137.601	2.275	100
	CG	215	117.54	139.557	132.282	2.999	7
	N	21079	103.986	136.48	119.730	4.028	244
	ND1	370	162.040	229.140	193.192	18.683	93
	NE2	384	161.098	226.759	183.805	16.436	26
ILE	H	56038	3.344	11.871	8.257	0.673	423
	HA	35392	1.32	6.362	4.152	0.545	192
	HB	32969	-1.280	3.87	1.788	0.287	694
	HG12	29601	-2.12	2.849	1.275	0.392	461
	HG13	28459	-2.368	2.990	1.204	0.406	428
	MD	33951	-1.468	2.82	0.683	0.279	1082
	MG	31395	-1.468	2.198	0.778	0.266	1002
	C	36021	166.4030	187.551	175.970	1.870	278
	CA	49540	39.563	71.856	61.688	2.676	120
	CB	45778	18.1	51.876	38.533	1.973	408
	CD1	30765	1.358	31.913	13.388	1.634	692
	CG1	26693	8.767	42.087	27.760	1.693	421
	CG2	28379	3.448	37.008	17.520	1.309	669
	N	53633	83.327	138.12	121.420	4.165	775
LEU	H	93653	3.012	13.220	8.214	0.626	749
	H1	1	7.340	7.340	7.340
	HA	58680	1.721	6.420	4.294	0.450	685
	HB2	53370	-1.252	4.1281	1.611	0.337	1039
	HB3	51129	-1.777	3.2260	1.529	0.357	1049
	HG	46323	-1.06	3.9	1.512	0.329	943
	MD1	54900	-1.76	2.3640	0.755	0.272	1911
	MD2	52933	-1.922	2.349	0.736	0.278	1806
	C	60030	166.222	189.78	177.111	1.904	449
	CA	82546	42.686	67.880	55.686	2.098	269
	CB	76373	26.4	53.70	42.215	1.812	1049
	CD1	47837	10.945	36.85	24.622	1.583	522
	CD2	45804	9.860	32.515	24.100	1.669	422
	CG	41010	15.3000	37.8	26.781	1.072	1158
	N	89274	84.655	177.633	121.835	3.808	583
LYS	H	78567	3.258	12.031	8.176	0.584	963
	HA	50593	0.68	6.25	4.254	0.421	1054
	HB2	44964	-0.300	3.882	1.779	0.238	1204
	HB3	42460	-0.449	3.882	1.753	0.257	1116
	HD2	35762	-1.6800	3.19	1.608	0.206	1210
	HD3	32436	-0.567	3.193	1.600	0.211	1072
	HE2	35352	0.67	4.43	2.914	0.192	1222
	HE3	31370	1.171	4.550	2.908	0.197	1079
	HG2	40393	-0.77	3.128	1.370	0.247	1313
	HG3	37490	-0.871	3.046	1.354	0.262	1170
	C	48654	166.633	185.000	176.738	1.896	329
	CA	67450	40.726	75.496	56.966	2.151	239
	CB	62597	15.95	46.600	32.744	1.737	983
	CD	32958	15.366	42.868	28.966	1.087	1072
	CE	31664	22.662	56.0	41.896	0.860	1083
	CG	35098	16.845	40.50	24.899	1.105	1052
	N	73779	101.1	140.3	121.103	3.658	618
	NZ	109	20.9	47.3444	33.087	2.816	127
	QZ	1410	1.949	9.90	7.419	0.580	66
MET	H	22182	4.865	12.456	8.248	0.567	204
	HA	14476	1.127	6.35	4.388	0.455	294
	HB2	12784	-1.05	4.07	2.030	0.321	366
	HB3	12017	-0.99	3.47	1.995	0.331	301
	HG2	11668	-0.528	4.400	2.422	0.353	374
	HG3	11057	-0.528	4.240	2.397	0.370	352
	ME	9054	-0.713	8.381	1.890	0.376	328
	C	14830	165.891	183.159	176.276	2.025	78
	CA	20756	43.281	66.860	56.151	2.176	76
	CB	19053	17.370	46.46	32.905	2.126	294
	CE	8334	0.000	48.46	17.119	1.707	140
	CG	10082	15.937	51.7	32.035	1.318	205
	N	21495	102.804	138.547	120.113	3.414	219
PHE	H	39398	3.549	12.357	8.330	0.710	342
	HA	24587	1.33	6.868	4.605	0.555	189
	HB2	22681	0.159	4.461	3.002	0.360	459
	HB3	22144	-0.212	4.690	2.943	0.380	475
	HD1	18656	4.469	8.6518	7.059	0.308	570
	HD2	16004	4.469	8.6518	7.063	0.308	491
	HE1	16208	4.378	8.41	7.088	0.306	516
	HE2	14058	4.378	8.41	7.086	0.310	453
	HZ	11151	4.324	8.9479	6.997	0.412	373
	C	24871	166.845	184.929	175.494	1.941	156
	CA	34463	36.030	69.821	58.132	2.542	124
	CB	32084	25.52	56.739	39.879	2.028	301
	CD1	11343	116.948	148.7280	131.582	1.243	270
	CD2	8029	115.549	140.309	131.574	1.203	188
	CE1	9878	114.754	139.560	130.726	1.320	224
	CE2	6983	114.7	139.70	130.760	1.214	155
	CG	361	127.24	156.3	138.268	2.858	15
	CZ	7282	115.100	147.2589	129.241	1.475	149
	N	37331	101.474	139.02	120.371	4.078	223
PRO	H	6	7.808	8.995	8.466	0.452
	HA	28398	1.044	8.080	4.387	0.321	838
	HB2	25949	-0.75	4.590	2.078	0.340	723
	HB3	25183	-0.785	3.79	2.005	0.349	715
	HD2	23666	0.48	5.357	3.651	0.344	786
	HD3	22846	0.10	5.357	3.620	0.370	893
	HG2	23091	-0.7800	4.418	1.928	0.302	872
	HG3	21465	-0.880	4.418	1.906	0.312	827
	C	27426	168.381	183.423	176.769	1.450	392
	CA	38368	45.436	72.28	63.339	1.488	462
	CB	35424	20.914	50.25	31.832	1.145	918
	CD	21061	26.918	66.221	50.344	1.043	458
	CG	21110	18.2800	50.753	27.203	1.102	490
	N	2176	110.492	145.739	135.613	5.013	328
SER	H	69379	2.9640	13.130	8.275	0.561	978
	HA	43720	1.277	6.8530	4.467	0.392	1206
	HB2	39636	1.673	5.660	3.871	0.251	992
	HB3	36711	1.16	5.574	3.847	0.269	929
	HG	736	0.13	8.97	5.341	1.037	40
	C	44936	164.470	197.1	174.642	1.690	518
	CA	62694	45.13	73.678	58.700	2.043	295
	CB	57702	31.400	78.834	63.797	1.489	918
	N	66155	95.97	133.684	116.301	3.407	768
THR	H	60461	5.173	11.804	8.225	0.606	785
	HA	37788	1.65	7.468	4.446	0.467	329
	HB	33999	0.92	8.346	4.167	0.320	529
	HG1	1190	-1.783	9.129	5.073	1.307	69
	MG	33974	-0.973	3.28	1.139	0.210	1102
	C	38325	165.5	185.319	174.563	1.695	438
	CA	53314	40.737	73.254	62.217	2.556	166
	CB	49007	28.964	81.526	69.693	1.688	614
	CG2	29094	11.7	36.170	21.551	1.090	687
	N	57784	95.262	141.606	115.319	4.681	399
TRP	H	12635	5.16	11.75862	8.258	0.760	133
	HA	7943	2.043	6.580	4.651	0.508	111
	HB2	7415	0.42	4.54	3.189	0.333	166
	HB3	7190	0.257	4.440	3.125	0.360	169
	HD1	6522	4.90	8.93	7.138	0.334	180
	HE1	7472	4.69	13.490	10.087	0.631	201
	HE3	5648	4.89	10	7.325	0.406	199
	HH2	5589	4.372	8.797	6.984	0.350	215
	HZ2	6045	4.655	8.5980	7.289	0.313	205
	HZ3	5454	3.877	8.898	6.880	0.366	177
	C	7563	166.766	182.7	176.233	1.982	52
	CA	10623	43.503	81.0	57.741	2.498	47
	CB	9735	18.633	52.3	29.893	1.960	109
	CD1	4043	108.450	135.599	126.577	1.833	118
	CD2	138	22.530	132.622	127.265	9.183	4
	CE2	161	113.888	177.710	137.635	6.638	8
	CE3	3380	93.343	137.6	120.512	1.790	109
	CG	190	102.53	116.526	110.985	1.893	9
	CH2	3589	91.616	131.540	123.805	1.517	94
	CZ2	3843	81.812	132.031	114.271	1.380	106
	CZ3	3432	98.613	138.390	121.379	1.566	93
	N	11477	101.970	138.113	121.546	4.008	168
	NE1	5931	106.0	141.38	129.256	2.124	166
TYR	H	33447	4.156	12.34	8.281	0.717	247
	HA	20915	1.188	6.825	4.599	0.544	277
	HB2	19209	-0.494	4.7	2.909	0.361	418
	HB3	18714	-0.192	4.7	2.847	0.381	454
	HD1	16434	4.684	8.538	6.941	0.289	499
	HD2	14321	4.43	8.538	6.937	0.289	440
	HE1	15587	4.58	8.0400	6.702	0.222	452
	HE2	13670	4.58	8.5	6.704	0.224	384
	HH	276	-0.788	13.748	9.079	1.594	10
	C	20673	165.167	184.78	175.545	1.940	142
	CA	28590	38.582	69.56	58.177	2.481	77
	CB	26350	25.321	57.732	39.232	2.108	208
	CD1	10017	115.3	141.572	132.726	1.364	247
	CD2	7018	113.003	139.472	132.719	1.468	148
	CE1	9882	92.486	137.420	117.947	1.330	227
	CE2	6933	106.548	135.823	117.925	1.247	134
	CG	331	117.7	155.9	129.683	3.334	12
	CZ	216	126.43	161.75577	156.876	2.515	6
	N	31123	61.07	144.96	120.441	4.060	259
VAL	H	72807	3.98	12.585	8.266	0.655	528
	HA	45988	0.972	6.298	4.158	0.566	218
	HB	42261	-1.240	3.758	1.986	0.309	939
	MG1	43167	-1.55	2.573	0.824	0.259	1321
	MG2	42411	-2.32	3.32	0.806	0.276	1240
	C	47519	164.438	183.949	175.728	1.842	331
	CA	64886	39.654	77.145	62.554	2.828	138
	CB	59716	17.205	45.331	32.672	1.760	394
	CG1	38357	12.071	32.27	21.495	1.357	560
	CG2	37077	11.375	33.118	21.304	1.515	470
	N	70251	93.758	143.29	121.077	4.348	817