BMRB - Biological Magnetic Resonance Bank

Statistics Calculated for All 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	110462	-0.914	131.25	8.196	0.884	147
	H1	1	7.401	7.401	7.401
	HA	67711	-2.52	17.870	4.243	0.439	1326
	HN	1	8.32	8.32	8.320
	MB	66018	-14.040	11.3746	1.352	0.278	1175
	C	71336	0.037	187.2	177.743	3.471	45
	CA	97219	17.007	354.698	53.140	2.617	97
	CB	92667	-40.993	318.868	19.027	2.843	221
	N	106372	0.049	766	123.386	5.643	125
ARG	H	72619	0.011	178	8.240	0.975	52
	HA	46179	1.212	12.57	4.287	0.464	571
	HB2	41613	-4.78	27.530	1.789	0.306	547
	HB3	39259	-2.880	27.530	1.760	0.318	568
	HD2	36419	-6.44	5.0	3.108	0.263	719
	HD3	33138	-0.690	44.092	3.094	0.361	396
	HE	12248	1.150	116.661	7.439	2.686	7
	HG2	37065	-1.45	4.2	1.558	0.282	683
	HG3	34325	-1.298	5.47	1.540	0.297	712
	HH11	1016	4.41	11.7	6.932	0.566	24
	HH12	778	4.41	10.727	6.879	0.532	18
	HH21	871	1.233	11.352	6.826	0.642	19
	HH22	719	1.233	60.1410	6.904	2.086	1
	C	44663	0.174	184.96	176.427	3.141	14
	CA	62816	8.369	358.124	56.760	3.144	66
	CB	58223	15.013	329.120	30.665	2.379	172
	CD	31904	18.9350	342.642	43.197	2.764	48
	CG	31716	0.000	328.290	27.244	2.876	58
	CZ	894	43.199	184.497	160.098	6.942	9
	N	68218	0.125	433.808	120.865	4.534	121
	NE	7589	-23.150	166.804	89.882	13.480	62
	NH1	307	6.450	124.7890	78.836	13.509	6
	NH2	265	66.2	128.470	78.707	13.948	7
ASN	H	59871	0.008	118.641	8.352	1.875	31
	HA	37874	0.896	7.110	4.659	0.359	520
	HB2	35332	-0.827	8.883	2.798	0.333	573
	HB3	34084	-0.948	5.958	2.742	0.356	572
	HD21	26197	0.687	111.320	7.335	0.819	53
	HD22	25861	0.905	111.320	7.145	0.835	117
	C	37595	0.114	187.551	175.214	3.323	21
	CA	52652	2.200	354.022	53.523	3.243	38
	CB	49704	1.9620	342.798	38.706	3.296	55
	CG	3082	0.000	185.503	176.246	8.618	12
	N	56858	0.041	426.314	118.936	5.210	43
	ND2	22675	21.038	1114.29	112.875	11.992	12
ASP	H	86104	-0.35	25.876	8.295	0.580	741
	H1	1	8.133	8.133	8.133
	HA	53059	-3.75	8.66	4.582	0.323	782
	HB2	49185	-5.2	37.4	2.715	0.488	107
	HB3	47146	-1.46	37.2	2.666	0.495	128
	HD2	23	0.968	12.30	5.509	3.163
	C	54950	0.106	184.14	176.357	3.368	28
	CA	75650	5.630	354.531	54.667	2.586	86
	CB	71399	9.7	341.273	40.879	2.399	190
	CG	1185	2.637	188.215	177.318	17.663	15
	N	83198	0.061	428.093	120.727	4.462	132
CYS	H	28621	3.723	12.660	8.373	0.693	166
	HA	21995	-9.858	43.5	4.677	0.934	73
	HB2	21092	-39.82	363.580	3.114	5.984	46
	HB3	20532	-44.2	363.580	3.039	5.428	43
	HG	300	-1.830	10.700	2.073	1.391	6
	C	13843	1.000	187.591	174.731	3.269	10
	CA	21051	30.6688	90.374	57.976	3.492	24
	CB	19993	17.850	111.008	33.448	6.659	21
	N	23284	-147	628	120.334	16.512	82
GLN	H	63499	0.000	122.824	8.243	1.819	24
	HA	38314	0.000	29.948	4.264	0.466	398
	HB2	34551	-1.514	10.461	2.042	0.273	465
	HB3	32784	-1.4980	20.9	2.014	0.318	393
	HE21	24072	-3.41	23.893	7.222	0.497	202
	HE22	23781	0.000	113.695	7.038	0.846	39
	HG2	32101	-1.76	33.5990	2.314	0.327	385
	HG3	29704	-1.395	34.946	2.294	0.351	429
	C	40503	0.069	1755.998	176.313	8.549	16
	CA	55749	1.733	356.830	56.526	2.513	55
	CB	51822	1.843	328.286	29.170	2.379	173
	CD	3066	6.789	190.624	179.336	7.064	7
	CG	29068	0.000	333.032	33.801	2.424	46
	N	61346	0.000	418.059	120.028	4.339	120
	NE2	21682	33.9	412.160	111.878	2.893	71
GLU	H	111109	0.008	123.2260	8.330	0.789	277
	HA	69170	0.433	8.02	4.239	0.409	1274
	HB2	62182	-1.470	4.82	2.018	0.220	887
	HB3	58390	-1.633	8.095	1.995	0.225	839
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	57111	-0.674	4.69	2.264	0.219	947
	HG3	53092	-0.10	4.69	2.246	0.221	866
	C	72016	0.074	184.71	176.837	3.972	46
	CA	97561	1.056	360.826	57.309	3.070	87
	CB	90896	9.08	330.834	29.988	2.918	144
	CD	1260	0.000	198.609	181.275	13.353	8
	CG	51935	6.16	337.230	36.138	2.796	71
	N	107654	0.044	422.043	120.761	4.446	147
GLY	H	109716	-15.3	121.881	8.326	0.857	499
	H1	2	8.373	8.677	8.525	0.215
	HA2	66364	-3.4	8.64	3.958	0.397	1076
	HA3	62898	-3.936	43.9930	3.890	0.430	896
	C	69167	1.000	189.533	173.829	3.490	68
	CA	96699	2.200	344.994	45.364	2.068	193
	N	104612	0.2	791	109.636	6.437	301
HIS	H	30567	-0.3	177.991	8.258	1.207	43
	H2	1	7.839	7.839	7.839
	HA	19906	0.676	11.38	4.614	0.550	247
	HB2	18464	-2.168	45.897	3.152	1.059	134
	HB3	17882	-6.2	38.5	3.094	1.032	141
	HD1	1140	-15	86.5	9.811	8.137	29
	HD2	12803	-25.85	67.8	7.136	3.111	90
	HE1	10010	-26.6	134.811	7.843	2.427	85
	HE2	438	-15	76.4	10.987	7.469	11
	C	18829	1.000	184.204	175.132	4.458	16
	CA	27051	11.40	355.084	56.488	3.222	68
	CB	25276	13.496	329.046	30.316	3.001	84
	CD2	8464	7.19	159.946	119.920	5.443	59
	CE1	6615	8.198	166.282	137.262	5.451	62
	CG	338	18.669	139.83	131.549	8.650	3
	N	28939	0.2	427.146	119.698	5.031	48
	ND1	914	31.026	261.013	190.404	34.015	2
	NE2	818	17.0	257.572	180.571	19.864	21
ILE	H	74837	0.008	11.871	8.255	0.687	399
	HA	46598	-9.0	173.538	4.163	0.964	7
	HB	43621	-2.442	38.700	1.785	0.387	253
	HG12	39408	-10.1	5.56	1.263	0.445	310
	HG13	37870	-10.1	9.71	1.196	0.476	284
	MD	45460	-4.15	13.891	0.674	0.324	732
	MG	41820	-3.919	6.23	0.770	0.301	677
	C	47732	0	187.551	175.836	4.239	32
	CA	66039	20.877	362.184	61.633	3.237	69
	CB	61124	-34.477	339.785	38.552	2.768	120
	CD1	41654	1.358	314.600	13.485	3.258	118
	CG1	35896	8.0	329.288	27.760	3.181	177
	CG2	38258	0.79	317.615	17.594	3.100	130
	N	72309	0.0000	531	121.432	5.846	142
LEU	H	124744	-0.3	119.596	8.218	0.720	425
	H1	6	7.340	8.484	8.204	0.446
	HA	76921	0.000	119.411	4.300	0.623	92
	HB2	70270	-1.825	8.02	1.607	0.358	907
	HB3	67273	-1.825	1579.0	1.548	6.093	1
	HG	61524	-2.08	26.85	1.503	0.363	664
	HN	2	7.62	7.76	7.690	0.099
	MD1	73139	-3.42	30.176	0.747	0.337	1069
	MD2	70460	-3.42	24.59	0.729	0.390	638
	C	79582	0.071	189.78	177.013	3.435	32
	CA	109809	1.056	158.320	55.648	2.205	223
	CB	101842	7.439	93.180	42.210	1.990	707
	CD1	64602	0.438	120.700	24.649	1.994	248
	CD2	61728	0.280	116.300	24.130	2.067	188
	CG	54835	0.000	75.280	26.803	1.455	422
	N	120015	0.044	627	121.952	7.252	126
LYS	H	104866	0.002	123.7085	8.190	1.492	35
	HA	66643	-0.118	33.308	4.256	0.464	634
	HB2	59664	-1.416	10.94	1.775	0.262	974
	HB3	56059	-3.038	9.43	1.748	0.278	924
	HD2	47629	-1.6800	119.620	1.608	0.611	40
	HD3	42728	-2.02	29.047	1.597	0.269	620
	HE2	46910	-0.493	42.02	2.911	0.279	557
	HE3	41322	-0.046	7.344	2.904	0.220	874
	HG2	53719	-1.654	8.362	1.364	0.270	1076
	HG3	49572	-1.83	5.575	1.349	0.278	1035
	HZ	5	7.666	7.989	7.826	0.158
	C	64167	0.112	996.253	176.626	5.227	39
	CA	89291	1.155	359.222	56.941	3.025	80
	CB	83027	-26.686	332.988	32.764	2.736	126
	CD	43934	0.834	329.284	28.996	2.507	87
	CE	42288	-0.130	342.334	41.926	2.874	74
	CG	46793	12.109	325.487	24.951	2.953	100
	N	98875	0.041	427.245	121.064	4.710	158
	NZ	366	1.950	177.2	50.700	32.985	3
	QZ	1856	-10.9	10.506	7.356	1.002	48
MET	H	29478	-0.21	177	8.258	1.153	24
	H1	1	8.237	8.237	8.237
	HA	19000	-0.93	313.565	4.409	2.293	1
	HB2	16936	-27.312	33.750	2.025	0.558	94
	HB3	15899	-27.312	12.94	1.996	0.503	121
	HG2	15508	-33.86	32.7	2.381	1.382	51
	HG3	14638	-33.86	31.7	2.357	1.488	49
	ME	12321	-24.86	10.2000	1.788	1.454	89
	C	19604	2.200	185.212	176.197	3.153	7
	CA	27583	25.7283	85.327	56.115	2.268	64
	CB	25363	0.2	332.173	32.953	3.022	58
	CE	11287	0.000	317.645	17.235	3.945	56
	CG	13567	2.30	332.686	32.061	3.064	33
	N	28774	0.000	428.252	120.143	4.911	50
PHE	H	53170	-0.5	12.357	8.332	0.728	347
	HA	32946	1.33	59.70	4.612	0.707	31
	HB2	30622	-0.463	7.979	2.993	0.378	412
	HB3	29830	-0.212	12.72	2.936	0.396	441
	HD1	25321	0.603	12.154	7.039	0.391	254
	HD2	21512	0.603	12.154	7.040	0.403	212
	HE1	21992	-2.838	14.080	7.064	0.441	185
	HE2	18898	0	12.9	7.063	0.436	171
	HZ	15310	-7.14	43.623	6.995	0.696	122
	C	33524	0.088	184.929	175.446	2.872	13
	CA	46492	4.917	363.618	58.102	3.600	44
	CB	43420	2.161	341.700	39.903	3.357	57
	CD1	15405	7.160	148.7280	131.207	5.704	73
	CD2	10842	7.160	140.309	131.346	4.342	37
	CE1	13336	0.000	149.609	130.346	5.685	64
	CE2	9375	7.307	149.609	130.541	4.059	37
	CG	538	7.229	156.3	137.447	10.358	4
	CZ	9912	7.351	165.611	129.035	4.118	37
	N	50814	0.067	422.843	120.401	5.420	76
PRO	H	19	7.264	9.521	8.511	0.546
	H2	5	8.070	9.673	8.756	0.710
	HA	37878	0.636	135.80	4.386	0.760	52
	HB2	34875	-1.501	5.63	2.069	0.368	618
	HB3	33826	-3.48	6.10	1.997	0.379	625
	HD2	32044	-6.56	7.67	3.637	0.438	474
	HD3	30909	-6.56	8.353	3.603	0.458	574
	HG2	31163	-2.35	7.395	1.918	0.338	751
	HG3	28937	-1.520	4.92	1.895	0.348	697
	C	36728	0	183.517	176.665	3.962	31
	CA	51628	0	363.087	63.323	3.329	98
	CB	47874	0	333.586	31.871	2.888	81
	CD	28695	1.155	350.648	50.341	3.025	66
	CG	28693	2.436	327.402	27.271	3.608	48
	N	3238	0.140	430	134.731	20.364	39
SER	H	93013	-15.3	116.95709	8.275	0.688	408
	H1	1	7.930	7.930	7.930
	HA	57684	1.277	58.739	4.474	0.465	544
	HB2	52464	0.61	9.182	3.868	0.274	829
	HB3	48600	0.61	41.7	3.844	0.334	575
	HG	1113	0.13	11.36	5.383	1.173	26
	HN	1	7.91	7.91	7.910
	C	59877	0.000	197.1	174.554	3.540	42
	CA	83583	4.331	656.505	58.673	3.358	63
	CB	77216	-939.2800	365.087	63.725	4.485	186
	N	89375	0.000	416.964	116.314	4.075	317
THR	H	81472	0.0000	21.7	8.226	0.631	694
	H1	1	8.810	8.810	8.810
	HA	50356	0.87	7.468	4.448	0.475	299
	HB	45845	0.087	71.587	4.169	0.625	98
	HG1	1874	-1.783	11.01	5.140	1.453	27
	MG	46072	-12.1	16.3	1.138	0.271	607
	C	51265	4.780	185.918	174.459	3.820	38
	CA	71514	0.971	92.659	62.198	2.710	136
	CB	65967	-939.2800	629.206	69.605	5.103	171
	CG2	39930	7.177	175.6	21.590	1.828	130
	N	78361	0.0	402	115.382	6.047	89
TRP	H	17716	3.421	17.315	8.264	0.784	113
	HA	11155	2.043	172.573	4.688	1.677	2
	HB2	10494	0.42	5.35	3.175	0.346	159
	HB3	10190	-0.3776	7.972	3.115	0.373	152
	HD1	9247	1.880	10.75	7.127	0.361	146
	HE1	10622	-1.279	131.711	10.099	1.361	51
	HE3	7999	1.85	12.233	7.300	0.516	152
	HH2	7946	2.84	10.900	6.959	0.444	132
	HZ2	8634	2.63	10.81	7.269	0.401	125
	HZ3	7715	0.76	8.898	6.856	0.460	98
	C	10599	2.500	184.30	176.041	5.478	12
	CA	14860	2.966	362.099	57.737	4.440	16
	CB	13695	1.6	328.795	30.025	4.388	23
	CD1	5940	30.236	183.141	126.336	4.273	26
	CD2	205	1.578	155.174	126.759	14.513	3
	CE2	279	56.4176	177.710	137.361	9.268	6
	CE3	4961	-10.872	174.807	120.201	5.292	30
	CG	291	4.174	129.700	110.297	8.627	4
	CH2	5249	-6.333	160.818	123.555	4.840	25
	CZ2	5657	7.107	159.041	114.080	4.395	33
	CZ3	4991	-8.702	161.540	121.172	4.513	23
	N	16383	6.712	423.160	121.637	5.852	20
	NE1	8744	0.53	435.960	129.278	5.887	38
TYR	H	46381	0.02	117.5936	8.284	0.891	73
	H1	1	8.359	8.359	8.359
	HA	28298	0.442	7.160	4.607	0.558	233
	HB2	26235	-21.230	23.28	2.899	0.454	225
	HB3	25569	-21.230	23.28	2.835	0.472	272
	HD1	22422	0.190	10.5	6.921	0.365	267
	HD2	19245	0.5522	10.499	6.918	0.368	231
	HE1	21219	0.08	11.8	6.691	0.300	190
	HE2	18328	0.43	11.7	6.691	0.310	165
	HH	503	-0.788	31	9.058	2.079	5
	C	28068	2.200	184.78	175.408	4.290	23
	CA	38974	2.200	357.681	58.131	2.977	30
	CB	35993	18.38	338.686	39.269	2.957	60
	CD1	13846	19.40	141.572	132.393	5.174	72
	CD2	9504	3.492	139.7599743	132.404	5.106	56
	CE1	13576	40.435	182.764	117.742	3.975	114
	CE2	9370	34.1221	154.10	117.790	3.175	74
	CG	494	7.113	175.115	128.252	12.222	7
	CZ	362	6.839	165.718	155.985	12.277	3
	N	43772	0.2	818	120.649	10.705	40
VAL	H	98519	-0.41	15.050	8.266	0.673	457
	H1	2	8.025	8.194	8.110	0.120
	HA	61090	-2.83	54.971	4.164	0.620	139
	HB	56691	-27.480	31.75	1.981	0.435	451
	MG1	58333	-27.2	24.20	0.818	0.331	651
	MG2	57380	-27.2	56.56	0.802	0.414	338
	C	63188	1	205.699	175.644	3.221	36
	CA	86851	-17.046	362.057	62.494	3.129	119
	CB	80242	15.597025	331.747	32.688	2.195	166
	CG1	52334	-7.4	321.185	21.527	2.306	97
	CG2	50588	-5.648	320.420	21.344	2.407	97
	N	95639	0.2	529	121.148	6.882	109