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	114817	-0.914	131.25	8.196	0.873	153
	H1	1	7.401	7.401	7.401
	HA	69170	-2.52	17.870	4.244	0.438	1352
	HN	1	8.32	8.32	8.320
	MB	67447	-14.040	11.3746	1.352	0.277	1215
	C	74300	0.037	187.2	177.744	3.421	50
	CA	100653	17.007	354.698	53.131	2.593	101
	CB	95793	-40.993	318.868	19.024	2.812	222
	N	110836	0.049	766	123.400	5.567	129
ARG	H	74841	0.011	178	8.239	0.966	57
	HA	46887	1.212	18.431	4.288	0.469	536
	HB2	42257	-4.78	27.530	1.789	0.314	525
	HB3	39847	-2.880	27.530	1.760	0.317	583
	HD2	36942	-6.44	5.0	3.107	0.262	742
	HD3	33630	-0.690	44.092	3.094	0.359	402
	HE	12444	1.150	116.661	7.438	2.666	7
	HG2	37584	-1.45	4.2	1.557	0.282	691
	HG3	34833	-1.298	5.47	1.541	0.297	728
	HH11	1024	4.41	11.7	6.931	0.573	23
	HH12	786	4.41	10.727	6.880	0.544	18
	HH21	881	1.233	11.352	6.826	0.653	20
	HH22	727	1.233	60.1410	6.905	2.078	1
	C	45894	0.174	184.96	176.425	3.114	14
	CA	64370	8.369	358.124	56.756	3.124	67
	CB	59643	15.013	329.120	30.666	2.366	182
	CD	32450	18.9350	342.642	43.197	2.743	48
	CG	32265	0.000	328.290	27.244	2.858	60
	CZ	937	43.199	184.497	160.082	6.786	11
	N	70450	0.125	433.808	120.871	4.499	124
	NE	7724	-23.150	166.804	89.829	13.463	63
	NH1	320	6.450	124.7890	78.564	13.308	7
	NH2	270	66.2	128.470	78.737	13.940	7
ASN	H	61793	0.008	118.641	8.351	1.849	31
	HA	38536	0.896	18.628	4.660	0.367	498
	HB2	35956	-0.827	16.333	2.798	0.340	545
	HB3	34683	-0.948	5.958	2.742	0.356	580
	HD21	26595	0.687	111.320	7.334	0.816	55
	HD22	26256	0.905	111.320	7.145	0.832	118
	C	38798	0.114	187.551	175.207	3.285	21
	CA	54218	2.200	354.022	53.516	3.211	39
	CB	51173	1.9620	342.798	38.702	3.261	55
	CG	3173	0.000	185.503	176.257	8.499	12
	N	58826	0.041	426.314	118.938	5.185	49
	ND2	23060	21.038	1114.29	112.871	11.896	12
ASP	H	88745	-0.35	25.876	8.295	0.578	769
	H1	1	8.133	8.133	8.133
	HA	53981	-3.75	8.66	4.582	0.323	790
	HB2	50036	-5.2	37.4	2.715	0.485	112
	HB3	47922	-1.46	37.2	2.666	0.492	133
	HD2	25	0.968	12.30	5.578	3.059
	C	56635	0.106	184.14	176.354	3.329	28
	CA	77669	5.630	354.531	54.661	2.570	89
	CB	73271	9.7	341.273	40.878	2.380	194
	CG	1253	2.637	188.215	177.439	17.189	15
	N	85887	0.061	428.093	120.732	4.435	140
CYS	H	29257	3.723	12.660	8.371	0.692	174
	HA	22311	-9.858	43.5	4.677	0.930	77
	HB2	21394	-39.82	363.580	3.111	5.942	46
	HB3	20828	-44.2	363.580	3.037	5.390	43
	HG	313	-1.830	10.700	2.058	1.390	6
	C	14217	1.000	187.591	174.724	3.242	10
	CA	21542	30.6688	90.374	57.961	3.493	24
	CB	20451	17.850	111.008	33.464	6.664	21
	N	23906	-147	628	120.334	16.309	82
GLN	H	65726	0.000	122.824	8.242	1.790	24
	HA	39020	0.000	29.948	4.265	0.470	388
	HB2	35157	-1.514	16.302	2.042	0.283	431
	HB3	33359	-1.4980	20.9	2.014	0.318	406
	HE21	24447	-3.41	23.893	7.220	0.497	207
	HE22	24154	0.000	113.695	7.039	0.841	41
	HG2	32632	-1.76	33.5990	2.313	0.327	393
	HG3	30210	-1.395	34.946	2.294	0.351	441
	C	41813	0.069	1755.998	176.305	8.420	16
	CA	57327	1.733	356.830	56.517	2.500	55
	CB	53265	1.843	328.286	29.172	2.364	177
	CD	3149	6.789	190.624	179.338	6.973	7
	CG	29615	0.000	333.032	33.799	2.408	51
	N	63566	0.000	418.059	120.046	4.308	125
	NE2	22042	33.9	412.160	111.880	2.886	77
GLU	H	114796	0.008	123.2260	8.330	0.781	297
	HA	70405	0.433	17.906	4.239	0.412	1256
	HB2	63261	-1.470	16.020	2.017	0.227	824
	HB3	59377	-1.633	15.986	1.995	0.233	783
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	58024	-0.674	4.69	2.264	0.218	974
	HG3	53947	-0.10	4.69	2.246	0.221	873
	C	74270	0.074	184.71	176.832	3.923	46
	CA	100259	1.056	360.826	57.302	3.045	87
	CB	93369	9.08	330.834	29.987	2.892	151
	CD	1330	0.000	198.609	181.340	13.007	8
	CG	52914	6.16	337.230	36.134	2.776	72
	N	111373	0.044	422.043	120.768	4.409	156
GLY	H	113795	-15.3	121.881	8.327	0.847	533
	H1	2	8.373	8.677	8.525	0.215
	HA2	67836	-3.4	8.64	3.958	0.396	1111
	HA3	64265	-3.936	43.9930	3.890	0.429	925
	C	72016	1.000	189.533	173.834	3.436	70
	CA	100034	2.200	344.994	45.360	2.043	196
	N	108750	0.2	791	109.636	6.345	316
HIS	H	31495	-0.3	177.991	8.258	1.196	45
	H2	1	7.839	7.839	7.839
	HA	20277	0.676	11.38	4.614	0.548	253
	HB2	18816	-2.168	45.897	3.150	1.050	134
	HB3	18227	-6.2	38.5	3.093	1.024	141
	HD1	1177	-15	86.5	9.750	8.019	29
	HD2	13023	-25.85	67.8	7.132	3.087	90
	HE1	10151	-26.6	134.811	7.842	2.413	90
	HE2	445	-15	76.4	10.973	7.413	11
	C	19398	1.000	184.204	175.128	4.404	16
	CA	27753	11.40	355.084	56.477	3.199	69
	CB	25911	13.496	329.046	30.317	2.981	84
	CD2	8619	7.19	159.946	119.929	5.407	59
	CE1	6722	8.198	166.282	137.264	5.412	62
	CG	357	18.669	139.83	131.611	8.437	3
	N	29843	0.2	427.146	119.701	5.011	51
	ND1	952	31.026	261.013	188.490	35.214	2
	NE2	836	17.0	257.572	180.711	19.873	21
ILE	H	77060	0.008	11.871	8.255	0.685	411
	HA	47415	-9.0	173.538	4.164	0.959	7
	HB	44374	-2.442	38.700	1.784	0.386	260
	HG12	40026	-10.1	5.56	1.262	0.445	319
	HG13	38479	-10.1	9.71	1.196	0.475	292
	MD	46352	-4.15	13.891	0.674	0.323	748
	MG	42500	-3.919	6.23	0.770	0.301	686
	C	49085	0	187.551	175.835	4.191	32
	CA	67743	20.877	362.184	61.628	3.222	69
	CB	62680	-34.477	339.785	38.557	2.755	122
	CD1	42588	1.358	314.600	13.478	3.233	119
	CG1	36612	8.0	329.288	27.759	3.158	179
	CG2	39030	0.79	317.615	17.591	3.075	134
	N	74576	0.0000	531	121.435	5.809	148
LEU	H	128558	-0.3	119.596	8.217	0.716	434
	H1	6	7.340	8.484	8.204	0.446
	HA	78210	0.000	119.411	4.300	0.624	94
	HB2	71392	-1.825	15.747	1.606	0.366	856
	HB3	68335	-1.825	1579.0	1.548	6.046	1
	HG	62448	-2.08	26.85	1.502	0.363	679
	HN	2	7.62	7.76	7.690	0.099
	MD1	74527	-3.42	30.176	0.746	0.337	1093
	MD2	71748	-3.42	24.59	0.729	0.389	666
	C	82013	0.071	189.78	177.011	3.397	32
	CA	112720	1.056	158.320	55.643	2.200	225
	CB	104455	7.439	93.180	42.209	1.985	735
	CD1	66009	0.438	120.700	24.644	1.989	251
	CD2	62987	0.280	116.300	24.128	2.061	189
	CG	55846	0.000	75.280	26.802	1.451	433
	N	123880	0.044	627	121.961	7.196	136
LYS	H	108181	0.002	123.7085	8.189	1.472	36
	HA	67940	-0.118	33.308	4.256	0.463	645
	HB2	60734	-1.416	10.94	1.775	0.263	991
	HB3	57060	-3.038	9.43	1.748	0.278	952
	HD2	48421	-1.6800	119.620	1.607	0.607	41
	HD3	43489	-2.02	29.047	1.597	0.269	641
	HE2	47660	-0.493	42.02	2.911	0.279	572
	HE3	42032	-0.046	7.344	2.904	0.220	892
	HG2	54623	-1.654	8.362	1.363	0.270	1094
	HG3	50421	-1.83	5.575	1.350	0.278	1053
	HZ	5	7.666	7.989	7.826	0.158
	C	66241	0.112	996.253	176.624	5.155	39
	CA	91814	1.155	359.222	56.933	3.002	81
	CB	85302	-26.686	332.988	32.762	2.714	129
	CD	44812	0.0000	329.284	28.992	2.492	89
	CE	43095	-0.130	342.334	41.920	2.861	77
	CG	47753	0.0000	325.487	24.945	2.933	102
	N	102230	0.041	427.245	121.080	4.680	166
	NZ	419	1.950	177.2	49.694	32.518	4
	QZ	1881	-10.9	10.506	7.356	0.999	48
MET	H	30309	-0.21	177	8.257	1.141	24
	H1	1	8.237	8.237	8.237
	H2	1	8.279	8.279	8.279
	HA	19281	-0.93	313.565	4.409	2.277	1
	HB2	17185	-27.312	33.750	2.025	0.555	97
	HB3	16135	-27.312	12.94	1.996	0.501	125
	HG2	15714	-33.86	32.7	2.381	1.373	51
	HG3	14837	-33.86	31.7	2.357	1.479	49
	ME	12540	-24.86	10.2000	1.788	1.442	90
	C	20144	2.200	185.212	176.197	3.127	7
	CA	28241	25.7283	85.327	56.112	2.266	68
	CB	25964	0.2	332.173	32.954	3.008	60
	CE	11504	0.000	317.645	17.229	3.919	57
	CG	13790	2.30	332.686	32.060	3.045	33
	N	29623	0.000	428.252	120.153	4.870	51
PHE	H	54895	-0.5	12.357	8.329	0.726	366
	HA	33551	1.33	59.70	4.612	0.709	31
	HB2	31184	-0.463	17.145	2.993	0.386	395
	HB3	30374	-0.212	12.72	2.935	0.395	448
	HD1	25666	0.603	12.154	7.037	0.393	257
	HD2	21832	0.603	12.154	7.040	0.402	213
	HE1	22304	-2.838	14.080	7.063	0.441	187
	HE2	19191	0	12.9	7.064	0.435	177
	HZ	15527	-7.14	43.623	6.994	0.694	125
	C	34467	0.088	184.929	175.443	2.851	15
	CA	47680	4.917	363.618	58.094	3.577	46
	CB	44522	2.161	341.700	39.900	3.329	59
	CD1	15618	7.160	148.7280	131.211	5.667	73
	CD2	10964	7.160	140.309	131.351	4.319	37
	CE1	13524	0.000	149.609	130.352	5.647	65
	CE2	9493	7.307	149.609	130.545	4.035	39
	CG	559	0.0000	156.3	137.214	11.720	5
	CZ	10053	7.351	165.611	129.043	4.093	37
	N	52500	0.067	422.843	120.403	5.376	76
PRO	H	21	7.264	9.521	8.474	0.549
	H2	5	8.070	9.673	8.756	0.710
	HA	38651	0.636	135.80	4.386	0.757	55
	HB2	35507	-1.501	16.256	2.069	0.375	596
	HB3	34441	-3.48	6.10	1.997	0.379	635
	HD2	32543	-6.56	7.67	3.637	0.437	489
	HD3	31392	-6.56	8.353	3.603	0.457	587
	HG2	31646	-2.35	7.395	1.917	0.339	764
	HG3	29393	-1.520	4.92	1.896	0.348	710
	C	38394	0	183.517	176.668	3.883	31
	CA	53534	0	363.087	63.315	3.286	108
	CB	49557	0	333.586	31.871	2.848	83
	CD	29280	1.155	350.648	50.337	2.998	66
	CG	29334	2.436	327.402	27.265	3.573	48
	N	3583	0.140	430	134.942	19.394	39
SER	H	96694	-15.3	116.95709	8.276	0.682	429
	H1	1	7.930	7.930	7.930
	HA	58772	1.277	58.739	4.474	0.463	562
	HB2	53457	0.61	9.182	3.867	0.273	842
	HB3	49534	0.61	41.7	3.845	0.333	587
	HG	1195	0.13	11.36	5.349	1.240	24
	HN	1	7.91	7.91	7.910
	C	62218	0.000	197.1	174.549	3.487	47
	CA	86506	4.331	656.505	58.663	3.317	64
	CB	79897	-939.2800	365.087	63.724	4.421	192
	N	93127	0.000	416.964	116.324	4.043	336
THR	H	84146	0.0000	21.7	8.226	0.629	710
	H1	1	8.810	8.810	8.810
	HA	51321	0.87	7.468	4.449	0.475	305
	HB	46699	0.087	71.587	4.168	0.621	101
	HG1	1933	-1.783	11.01	5.124	1.461	26
	MG	47085	-12.1	16.3	1.138	0.271	622
	C	53060	4.780	185.918	174.455	3.767	39
	CA	73695	0.971	92.659	62.191	2.701	139
	CB	67960	-939.2800	629.206	69.611	5.034	171
	CG2	40999	7.177	175.6	21.582	1.819	133
	N	81132	0.0	402	115.389	6.012	94
TRP	H	18225	3.421	17.315	8.262	0.783	114
	HA	11354	2.043	172.573	4.689	1.663	2
	HB2	10685	0.42	5.35	3.175	0.346	162
	HB3	10377	-0.3776	7.972	3.115	0.372	155
	HD1	9379	1.880	10.75	7.127	0.360	150
	HE1	10839	-1.279	131.711	10.099	1.351	54
	HE3	8087	1.85	12.233	7.301	0.514	152
	HH2	8032	2.84	10.900	6.960	0.443	134
	HZ2	8739	2.63	10.81	7.270	0.401	127
	HZ3	7803	0.76	8.898	6.857	0.458	100
	C	10924	2.500	184.30	176.039	5.405	12
	CA	15244	2.966	362.099	57.721	4.399	16
	CB	14038	1.6	328.795	30.028	4.351	23
	CD1	6019	30.236	183.141	126.338	4.251	26
	CD2	217	1.578	155.174	126.912	14.124	3
	CE2	293	56.4176	177.710	137.353	9.147	6
	CE3	5007	-10.872	174.807	120.203	5.269	30
	CG	301	4.174	129.700	110.357	8.494	4
	CH2	5304	-6.333	160.818	123.552	4.820	25
	CZ2	5729	7.107	159.041	114.087	4.374	33
	CZ3	5036	-8.702	161.540	121.174	4.494	23
	N	16878	6.712	423.160	121.632	5.803	20
	NE1	8940	0.53	435.960	129.284	5.829	38
TYR	H	47949	0.02	117.5936	8.280	0.884	77
	H1	1	8.359	8.359	8.359
	HA	28909	0.442	7.160	4.606	0.557	241
	HB2	26759	-21.230	23.28	2.897	0.453	231
	HB3	26063	-21.230	23.28	2.835	0.470	276
	HD1	22771	0.190	10.5	6.920	0.365	274
	HD2	19564	0.5522	10.499	6.918	0.368	237
	HE1	21557	0.08	11.8	6.690	0.301	196
	HE2	18645	0.43	11.7	6.692	0.311	175
	HH	524	-0.788	31	9.021	2.094	5
	C	29168	2.200	184.78	175.407	4.223	23
	CA	40288	2.200	357.681	58.125	2.955	31
	CB	37143	18.38	338.686	39.263	2.933	62
	CD1	14080	19.40	141.572	132.395	5.133	73
	CD2	9642	3.492	139.7599743	132.409	5.071	56
	CE1	13832	40.435	182.764	117.744	3.941	114
	CE2	9543	34.1221	154.10	117.795	3.149	74
	CG	511	7.113	175.115	128.331	12.032	7
	CZ	377	6.839	165.718	156.031	12.032	3
	N	45355	0.2	818	120.642	10.540	40
VAL	H	101500	-0.41	15.050	8.266	0.671	477
	H1	2	8.025	8.194	8.110	0.120
	HA	62259	-2.83	54.971	4.166	0.618	142
	HB	57678	-27.480	31.75	1.980	0.433	458
	MG1	59558	-27.2	24.20	0.817	0.330	664
	MG2	58531	-27.2	56.56	0.801	0.412	349
	C	65348	1	205.699	175.641	3.183	36
	CA	89415	-17.046	362.057	62.482	3.115	120
	CB	82493	15.597025	331.747	32.692	2.186	170
	CG1	53632	-7.4	321.185	21.519	2.293	100
	CG2	51783	-5.648	320.420	21.340	2.390	100
	N	98745	0.2	529	121.162	6.834	115