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	111525	-0.914	131.25	8.197	0.881	148
	H1	1	7.401	7.401	7.401
	HA	67818	-2.52	17.870	4.243	0.439	1328
	HN	1	8.32	8.32	8.320
	MB	66164	-14.040	11.3746	1.352	0.278	1182
	C	72062	0.037	187.2	177.745	3.456	46
	CA	98060	17.007	354.698	53.138	2.608	98
	CB	93340	-40.993	318.868	19.027	2.835	221
	N	107400	0.049	766	123.391	5.622	125
ARG	H	73059	0.011	178	8.240	0.973	54
	HA	46248	1.212	12.57	4.287	0.464	572
	HB2	41678	-4.78	27.530	1.789	0.306	550
	HB3	39316	-2.880	27.530	1.759	0.318	571
	HD2	36469	-6.44	5.0	3.108	0.263	721
	HD3	33179	-0.690	44.092	3.094	0.360	398
	HE	12286	1.150	116.661	7.439	2.682	7
	HG2	37113	-1.45	4.2	1.558	0.283	679
	HG3	34371	-1.298	5.47	1.540	0.297	722
	HH11	1020	4.41	11.7	6.929	0.566	24
	HH12	780	4.41	10.727	6.878	0.533	18
	HH21	875	1.233	11.352	6.824	0.642	19
	HH22	721	1.233	60.1410	6.903	2.084	1
	C	44943	0.174	184.96	176.426	3.134	14
	CA	63153	8.369	358.124	56.758	3.139	66
	CB	58477	15.013	329.120	30.665	2.376	173
	CD	31941	18.9350	342.642	43.198	2.762	48
	CG	31755	0.000	328.290	27.244	2.874	58
	CZ	896	43.199	184.497	160.097	6.935	9
	N	68640	0.125	433.808	120.869	4.527	121
	NE	7611	-23.150	166.804	89.864	13.465	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	60285	0.008	118.641	8.352	1.869	31
	HA	37936	0.896	7.110	4.659	0.359	521
	HB2	35393	-0.827	8.883	2.798	0.333	575
	HB3	34143	-0.948	5.958	2.742	0.356	573
	HD21	26241	0.687	111.320	7.334	0.819	53
	HD22	25905	0.905	111.320	7.145	0.835	118
	C	37816	0.114	187.551	175.213	3.315	21
	CA	52990	2.200	354.022	53.521	3.235	38
	CB	50002	1.9620	342.798	38.707	3.288	55
	CG	3091	0.000	185.503	176.246	8.606	12
	N	57256	0.041	426.314	118.941	5.200	45
	ND2	22703	21.038	1114.29	112.877	11.985	12
ASP	H	86612	-0.35	25.876	8.295	0.579	746
	H1	1	8.133	8.133	8.133
	HA	53169	-3.75	8.66	4.582	0.323	782
	HB2	49294	-5.2	37.4	2.715	0.487	107
	HB3	47227	-1.46	37.2	2.666	0.494	128
	HD2	23	0.968	12.30	5.509	3.163
	C	55274	0.106	184.14	176.356	3.360	28
	CA	76042	5.630	354.531	54.666	2.582	87
	CB	71727	9.7	341.273	40.879	2.394	191
	CG	1190	2.637	188.215	177.333	17.628	15
	N	83685	0.061	428.093	120.727	4.454	132
CYS	H	28759	3.723	12.660	8.372	0.692	172
	HA	22035	-9.858	43.5	4.677	0.933	74
	HB2	21131	-39.82	363.580	3.113	5.978	46
	HB3	20569	-44.2	363.580	3.039	5.424	43
	HG	303	-1.830	10.700	2.064	1.386	6
	C	13946	1.000	187.591	174.730	3.259	10
	CA	21171	30.6688	90.374	57.978	3.487	24
	CB	20095	17.850	111.008	33.440	6.655	21
	N	23421	-147	628	120.337	16.466	82
GLN	H	64001	0.000	122.824	8.243	1.812	24
	HA	38405	0.000	29.948	4.264	0.466	401
	HB2	34627	-1.514	10.461	2.042	0.273	466
	HB3	32865	-1.4980	20.9	2.014	0.318	395
	HE21	24133	-3.41	23.893	7.221	0.497	202
	HE22	23842	0.000	113.695	7.038	0.845	39
	HG2	32170	-1.76	33.5990	2.314	0.327	388
	HG3	29771	-1.395	34.946	2.294	0.352	432
	C	40830	0.069	1755.998	176.311	8.516	16
	CA	56117	1.733	356.830	56.523	2.509	55
	CB	52120	1.843	328.286	29.171	2.375	175
	CD	3076	6.789	190.624	179.335	7.053	7
	CG	29127	0.000	333.032	33.801	2.422	46
	N	61825	0.000	418.059	120.034	4.333	122
	NE2	21717	33.9	412.160	111.877	2.891	71
GLU	H	111816	0.008	123.2260	8.331	0.787	283
	HA	69290	0.433	8.02	4.239	0.409	1275
	HB2	62299	-1.470	4.82	2.018	0.220	887
	HB3	58485	-1.633	8.095	1.995	0.225	839
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	57201	-0.674	4.69	2.264	0.218	962
	HG3	53154	-0.10	4.69	2.246	0.221	866
	C	72493	0.074	184.71	176.835	3.960	46
	CA	98118	1.056	360.826	57.307	3.064	87
	CB	91361	9.08	330.834	29.988	2.912	146
	CD	1263	0.000	198.609	181.278	13.337	8
	CG	52021	6.16	337.230	36.138	2.794	71
	N	108342	0.044	422.043	120.762	4.439	151
GLY	H	110604	-15.3	121.881	8.327	0.854	506
	H1	2	8.373	8.677	8.525	0.215
	HA2	66467	-3.4	8.64	3.958	0.397	1078
	HA3	62973	-3.936	43.9930	3.890	0.430	897
	C	69733	1.000	189.533	173.832	3.478	68
	CA	97431	2.200	344.994	45.362	2.061	194
	N	105475	0.2	791	109.636	6.415	303
HIS	H	30755	-0.3	177.991	8.258	1.205	43
	H2	1	7.839	7.839	7.839
	HA	19946	0.676	11.38	4.613	0.550	249
	HB2	18501	-2.168	45.897	3.151	1.058	134
	HB3	17919	-6.2	38.5	3.094	1.031	141
	HD1	1144	-15	86.5	9.807	8.123	29
	HD2	12835	-25.85	67.8	7.134	3.109	90
	HE1	10034	-26.6	134.811	7.842	2.427	87
	HE2	441	-15	76.4	10.971	7.446	11
	C	18949	1.000	184.204	175.131	4.446	16
	CA	27195	11.40	355.084	56.485	3.216	68
	CB	25377	13.496	329.046	30.316	2.998	84
	CD2	8480	7.19	159.946	119.926	5.442	59
	CE1	6624	8.198	166.282	137.263	5.448	62
	CG	340	18.669	139.83	131.561	8.626	3
	N	29117	0.2	427.146	119.698	5.024	49
	ND1	917	31.026	261.013	190.345	33.974	2
	NE2	821	17.0	257.572	180.715	19.968	21
ILE	H	75234	0.008	11.871	8.256	0.687	403
	HA	46673	-9.0	173.538	4.163	0.964	7
	HB	43695	-2.442	38.700	1.784	0.387	254
	HG12	39460	-10.1	5.56	1.263	0.445	312
	HG13	37923	-10.1	9.71	1.196	0.476	284
	MD	45536	-4.15	13.891	0.674	0.324	733
	MG	41875	-3.919	6.23	0.770	0.301	679
	C	47942	0	187.551	175.835	4.230	32
	CA	66335	20.877	362.184	61.630	3.233	69
	CB	61375	-34.477	339.785	38.554	2.765	120
	CD1	41731	1.358	314.600	13.485	3.255	118
	CG1	35952	8.0	329.288	27.760	3.179	177
	CG2	38319	0.79	317.615	17.595	3.098	132
	N	72702	0.0000	531	121.432	5.837	143
LEU	H	125679	-0.3	119.596	8.218	0.719	428
	H1	6	7.340	8.484	8.204	0.446
	HA	77085	0.000	119.411	4.300	0.622	92
	HB2	70419	-1.825	8.02	1.607	0.358	912
	HB3	67428	-1.825	1579.0	1.548	6.087	1
	HG	61649	-2.08	26.85	1.503	0.363	665
	HN	2	7.62	7.76	7.690	0.099
	MD1	73336	-3.42	30.176	0.747	0.337	1070
	MD2	70654	-3.42	24.59	0.729	0.390	640
	C	80181	0.071	189.78	177.013	3.424	32
	CA	110525	1.056	158.320	55.646	2.202	223
	CB	102403	7.439	93.180	42.210	1.986	717
	CD1	64756	0.438	120.700	24.650	1.993	249
	CD2	61880	0.280	116.300	24.131	2.066	188
	CG	54924	0.000	75.280	26.804	1.454	423
	N	120904	0.044	627	121.957	7.231	126
LYS	H	105423	0.002	123.7085	8.190	1.489	35
	HA	66770	-0.118	33.308	4.256	0.464	635
	HB2	59782	-1.416	10.94	1.775	0.263	974
	HB3	56174	-3.038	9.43	1.748	0.279	930
	HD2	47720	-1.6800	119.620	1.608	0.611	40
	HD3	42806	-2.02	29.047	1.597	0.269	623
	HE2	46999	-0.493	42.02	2.911	0.279	558
	HE3	41389	-0.046	7.344	2.904	0.220	877
	HG2	53815	-1.654	8.362	1.364	0.270	1082
	HG3	49654	-1.83	5.575	1.349	0.279	1032
	HZ	5	7.666	7.989	7.826	0.158
	C	64474	0.112	996.253	176.626	5.216	39
	CA	89686	1.155	359.222	56.940	3.020	80
	CB	83365	-26.686	332.988	32.764	2.733	127
	CD	43994	0.834	329.284	28.997	2.505	87
	CE	42347	-0.130	342.334	41.927	2.872	74
	CG	46858	12.109	325.487	24.951	2.951	100
	N	99388	0.041	427.245	121.068	4.707	159
	NZ	367	1.950	177.2	50.894	33.149	3
	QZ	1861	-10.9	10.506	7.358	1.001	48
MET	H	29670	-0.21	177	8.258	1.150	24
	H1	1	8.237	8.237	8.237
	H2	1	8.279	8.279	8.279
	HA	19031	-0.93	313.565	4.409	2.291	1
	HB2	16965	-27.312	33.750	2.025	0.557	96
	HB3	15927	-27.312	12.94	1.996	0.503	121
	HG2	15528	-33.86	32.7	2.381	1.381	51
	HG3	14657	-33.86	31.7	2.357	1.487	49
	ME	12360	-24.86	10.2000	1.788	1.451	89
	C	19735	2.200	185.212	176.196	3.144	7
	CA	27745	25.7283	85.327	56.113	2.265	64
	CB	25500	0.2	332.173	32.952	3.016	58
	CE	11324	0.000	317.645	17.235	3.939	56
	CG	13588	2.30	332.686	32.062	3.062	33
	N	28949	0.000	428.252	120.148	4.901	50
PHE	H	53481	-0.5	12.357	8.331	0.727	348
	HA	33032	1.33	59.70	4.612	0.707	31
	HB2	30710	-0.463	7.979	2.993	0.378	413
	HB3	29915	-0.212	12.72	2.935	0.396	439
	HD1	25385	0.603	12.154	7.038	0.391	254
	HD2	21576	0.603	12.154	7.039	0.403	212
	HE1	22069	-2.838	14.080	7.064	0.441	185
	HE2	18975	0	12.9	7.063	0.436	171
	HZ	15358	-7.14	43.623	6.994	0.696	122
	C	33695	0.088	184.929	175.446	2.867	13
	CA	46720	4.917	363.618	58.100	3.594	46
	CB	43616	2.161	341.700	39.903	3.351	57
	CD1	15425	7.160	148.7280	131.208	5.700	73
	CD2	10863	7.160	140.309	131.346	4.338	37
	CE1	13373	0.000	149.609	130.348	5.677	64
	CE2	9411	7.307	149.609	130.543	4.052	37
	CG	539	7.229	156.3	137.450	10.348	4
	CZ	9927	7.351	165.611	129.035	4.115	37
	N	51086	0.067	422.843	120.401	5.411	76
PRO	H	19	7.264	9.521	8.511	0.546
	H2	5	8.070	9.673	8.756	0.710
	HA	37985	0.636	135.80	4.385	0.759	52
	HB2	34977	-1.501	5.63	2.069	0.368	618
	HB3	33923	-3.48	6.10	1.996	0.379	626
	HD2	32106	-6.56	7.67	3.637	0.438	475
	HD3	30960	-6.56	8.353	3.603	0.458	575
	HG2	31226	-2.35	7.395	1.918	0.338	752
	HG3	28984	-1.520	4.92	1.895	0.348	699
	C	37218	0	183.517	176.668	3.937	31
	CA	52149	0	363.087	63.323	3.314	100
	CB	48295	0	333.586	31.873	2.876	82
	CD	28752	1.155	350.648	50.341	3.022	66
	CG	28751	2.436	327.402	27.272	3.604	48
	N	3287	0.140	430	134.761	20.215	39
SER	H	94055	-15.3	116.95709	8.276	0.686	410
	H1	1	7.930	7.930	7.930
	HA	57838	1.277	58.739	4.474	0.464	552
	HB2	52604	0.61	9.182	3.867	0.274	832
	HB3	48727	0.61	41.7	3.844	0.334	575
	HG	1121	0.13	11.36	5.383	1.173	26
	HN	1	7.91	7.91	7.910
	C	60581	0.000	197.1	174.554	3.522	46
	CA	84469	4.331	656.505	58.670	3.343	63
	CB	77948	-939.2800	365.087	63.725	4.465	186
	N	90402	0.000	416.964	116.319	4.061	326
THR	H	82091	0.0000	21.7	8.225	0.630	696
	H1	1	8.810	8.810	8.810
	HA	50470	0.87	7.468	4.448	0.475	299
	HB	45954	0.087	71.587	4.169	0.625	100
	HG1	1877	-1.783	11.01	5.140	1.452	27
	MG	46196	-12.1	16.3	1.138	0.271	610
	C	51654	4.780	185.918	174.459	3.807	39
	CA	72022	0.971	92.659	62.198	2.705	137
	CB	66398	-939.2800	629.206	69.608	5.087	171
	CG2	40056	7.177	175.6	21.591	1.826	131
	N	78959	0.0	402	115.381	6.034	90
TRP	H	17840	3.421	17.315	8.264	0.784	113
	HA	11189	2.043	172.573	4.688	1.674	2
	HB2	10528	0.42	5.35	3.175	0.346	160
	HB3	10224	-0.3776	7.972	3.115	0.372	154
	HD1	9275	1.880	10.75	7.127	0.361	146
	HE1	10677	-1.279	131.711	10.099	1.359	52
	HE3	8020	1.85	12.233	7.300	0.515	152
	HH2	7965	2.84	10.900	6.959	0.444	132
	HZ2	8662	2.63	10.81	7.269	0.401	125
	HZ3	7734	0.76	8.898	6.856	0.460	98
	C	10679	2.500	184.30	176.041	5.459	12
	CA	14946	2.966	362.099	57.732	4.431	16
	CB	13755	1.6	328.795	30.031	4.385	23
	CD1	5953	30.236	183.141	126.334	4.270	26
	CD2	206	1.578	155.174	126.765	14.478	3
	CE2	279	56.4176	177.710	137.361	9.268	6
	CE3	4967	-10.872	174.807	120.201	5.289	30
	CG	292	4.174	129.700	110.294	8.612	4
	CH2	5255	-6.333	160.818	123.556	4.838	25
	CZ2	5671	7.107	159.041	114.081	4.390	33
	CZ3	4996	-8.702	161.540	121.172	4.511	23
	N	16494	6.712	423.160	121.634	5.841	20
	NE1	8787	0.53	435.960	129.281	5.875	38
TYR	H	46773	0.02	117.5936	8.282	0.888	73
	H1	1	8.359	8.359	8.359
	HA	28365	0.442	7.160	4.607	0.558	236
	HB2	26301	-21.230	23.28	2.898	0.454	226
	HB3	25629	-21.230	23.28	2.835	0.472	272
	HD1	22462	0.190	10.5	6.921	0.365	267
	HD2	19285	0.5522	10.499	6.918	0.368	231
	HE1	21279	0.08	11.8	6.691	0.300	192
	HE2	18388	0.43	11.7	6.691	0.310	167
	HH	504	-0.788	31	9.062	2.078	5
	C	28331	2.200	184.78	175.410	4.272	23
	CA	39294	2.200	357.681	58.131	2.970	30
	CB	36237	18.38	338.686	39.267	2.950	60
	CD1	13868	19.40	141.572	132.393	5.170	72
	CD2	9526	3.492	139.7599743	132.404	5.100	56
	CE1	13625	40.435	182.764	117.743	3.968	114
	CE2	9420	34.1221	154.10	117.791	3.167	74
	CG	494	7.113	175.115	128.252	12.222	7
	CZ	363	6.839	165.718	155.991	12.260	3
	N	44159	0.2	818	120.645	10.662	40
VAL	H	99073	-0.41	15.050	8.266	0.672	462
	H1	2	8.025	8.194	8.110	0.120
	HA	61176	-2.83	54.971	4.164	0.620	141
	HB	56775	-27.480	31.75	1.980	0.435	451
	MG1	58446	-27.2	24.20	0.818	0.331	652
	MG2	57492	-27.2	56.56	0.802	0.414	338
	C	63532	1	205.699	175.645	3.214	36
	CA	87296	-17.046	362.057	62.492	3.126	119
	CB	80611	15.597025	331.747	32.689	2.192	166
	CG1	52448	-7.4	321.185	21.527	2.305	97
	CG2	50698	-5.648	320.420	21.345	2.405	97
	N	96189	0.2	529	121.149	6.868	109