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	113828	-0.914	131.25	8.196	0.875	151
	H1	1	7.401	7.401	7.401
	HA	68788	-2.52	17.870	4.243	0.438	1347
	HN	1	8.32	8.32	8.320
	MB	67058	-14.040	11.3746	1.352	0.277	1211
	C	73559	0.037	187.2	177.744	3.433	48
	CA	99804	17.007	354.698	53.133	2.599	100
	CB	94958	-40.993	318.868	19.024	2.820	221
	N	109722	0.049	766	123.397	5.580	128
ARG	H	74406	0.011	178	8.239	0.968	56
	HA	46686	1.212	18.431	4.288	0.468	534
	HB2	42065	-4.78	27.530	1.789	0.314	519
	HB3	39666	-2.880	27.530	1.759	0.317	576
	HD2	36764	-6.44	5.0	3.107	0.262	735
	HD3	33461	-0.690	44.092	3.094	0.359	401
	HE	12372	1.150	116.661	7.439	2.673	7
	HG2	37411	-1.45	4.2	1.558	0.283	684
	HG3	34662	-1.298	5.47	1.540	0.297	725
	HH11	1022	4.41	11.7	6.930	0.566	24
	HH12	784	4.41	10.727	6.877	0.532	18
	HH21	879	1.233	11.352	6.823	0.640	19
	HH22	725	1.233	60.1410	6.901	2.078	1
	C	45568	0.174	184.96	176.426	3.120	14
	CA	63975	8.369	358.124	56.756	3.129	66
	CB	59271	15.013	329.120	30.664	2.368	179
	CD	32246	18.9350	342.642	43.196	2.751	48
	CG	32071	0.000	328.290	27.242	2.863	58
	CZ	913	43.199	184.497	160.091	6.873	11
	N	69978	0.125	433.808	120.871	4.506	123
	NE	7653	-23.150	166.804	89.859	13.455	62
	NH1	310	6.450	124.7890	78.774	13.464	6
	NH2	268	66.2	128.470	78.767	13.988	7
ASN	H	61289	0.008	118.641	8.352	1.855	31
	HA	38339	0.896	18.628	4.660	0.367	494
	HB2	35777	-0.827	16.333	2.798	0.341	537
	HB3	34510	-0.948	5.958	2.742	0.356	576
	HD21	26493	0.687	111.320	7.334	0.816	53
	HD22	26155	0.905	111.320	7.145	0.832	118
	C	38431	0.114	187.551	175.208	3.297	21
	CA	53742	2.200	354.022	53.518	3.220	39
	CB	50733	1.9620	342.798	38.704	3.271	55
	CG	3130	0.000	185.503	176.253	8.554	12
	N	58267	0.041	426.314	118.944	5.178	47
	ND2	22946	21.038	1114.29	112.873	11.924	12
ASP	H	87981	-0.35	25.876	8.295	0.579	749
	H1	1	8.133	8.133	8.133
	HA	53692	-3.75	8.66	4.582	0.323	789
	HB2	49774	-5.2	37.4	2.715	0.486	110
	HB3	47668	-1.46	37.2	2.666	0.493	129
	HD2	24	0.968	12.30	5.597	3.123
	C	56105	0.106	184.14	176.356	3.341	28
	CA	77066	5.630	354.531	54.664	2.574	88
	CB	72722	9.7	341.273	40.879	2.385	193
	CG	1222	2.637	188.215	177.381	17.400	15
	N	85079	0.061	428.093	120.730	4.442	137
CYS	H	29089	3.723	12.660	8.371	0.692	174
	HA	22189	-9.858	43.5	4.677	0.931	75
	HB2	21279	-39.82	363.580	3.112	5.958	46
	HB3	20714	-44.2	363.580	3.038	5.405	43
	HG	307	-1.830	10.700	2.056	1.388	6
	C	14115	1.000	187.591	174.725	3.250	10
	CA	21409	30.6688	90.374	57.967	3.493	24
	CB	20325	17.850	111.008	33.456	6.663	21
	N	23738	-147	628	120.337	16.362	82
GLN	H	65159	0.000	122.824	8.242	1.797	24
	HA	38796	0.000	29.948	4.265	0.471	382
	HB2	34969	-1.514	16.302	2.042	0.283	430
	HB3	33175	-1.4980	20.9	2.014	0.318	400
	HE21	24347	-3.41	23.893	7.220	0.497	206
	HE22	24054	0.000	113.695	7.038	0.843	41
	HG2	32468	-1.76	33.5990	2.313	0.327	393
	HG3	30050	-1.395	34.946	2.294	0.351	441
	C	41459	0.069	1755.998	176.307	8.454	16
	CA	56907	1.733	356.830	56.519	2.504	55
	CB	52882	1.843	328.286	29.172	2.368	176
	CD	3120	6.789	190.624	179.336	7.005	7
	CG	29423	0.000	333.032	33.799	2.414	48
	N	62980	0.000	418.059	120.042	4.316	124
	NE2	21925	33.9	412.160	111.878	2.885	75
GLU	H	113765	0.008	123.2260	8.330	0.783	292
	HA	70047	0.433	17.906	4.239	0.412	1249
	HB2	62976	-1.470	16.020	2.018	0.227	812
	HB3	59106	-1.633	15.986	1.995	0.233	776
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	57778	-0.674	4.69	2.264	0.218	970
	HG3	53711	-0.10	4.69	2.246	0.221	868
	C	73575	0.074	184.71	176.834	3.938	46
	CA	99448	1.056	360.826	57.305	3.054	87
	CB	92656	9.08	330.834	29.987	2.899	149
	CD	1303	0.000	198.609	181.313	13.136	8
	CG	52622	6.16	337.230	36.135	2.782	71
	N	110320	0.044	422.043	120.766	4.420	155
GLY	H	112896	-15.3	121.881	8.327	0.848	525
	H1	2	8.373	8.677	8.525	0.215
	HA2	67436	-3.4	8.64	3.958	0.396	1107
	HA3	63882	-3.936	43.9930	3.890	0.429	917
	C	71302	1.000	189.533	173.834	3.448	68
	CA	99231	2.200	344.994	45.361	2.049	196
	N	107773	0.2	791	109.637	6.365	309
HIS	H	31228	-0.3	177.991	8.258	1.199	45
	H2	1	7.839	7.839	7.839
	HA	20169	0.676	11.38	4.614	0.549	249
	HB2	18712	-2.168	45.897	3.151	1.053	134
	HB3	18123	-6.2	38.5	3.093	1.026	141
	HD1	1163	-15	86.5	9.775	8.061	29
	HD2	12976	-25.85	67.8	7.133	3.092	90
	HE1	10114	-26.6	134.811	7.842	2.418	90
	HE2	442	-15	76.4	10.975	7.438	11
	C	19207	1.000	184.204	175.129	4.422	16
	CA	27536	11.40	355.084	56.481	3.205	68
	CB	25706	13.496	329.046	30.319	2.987	84
	CD2	8575	7.19	159.946	119.929	5.417	59
	CE1	6687	8.198	166.282	137.263	5.426	62
	CG	349	18.669	139.83	131.569	8.521	3
	N	29569	0.2	427.146	119.699	5.015	49
	ND1	939	31.026	261.013	189.399	34.528	2
	NE2	834	17.0	257.572	180.741	19.884	21
ILE	H	76474	0.008	11.871	8.256	0.686	408
	HA	47185	-9.0	173.538	4.164	0.960	7
	HB	44162	-2.442	38.700	1.784	0.386	258
	HG12	39850	-10.1	5.56	1.263	0.445	315
	HG13	38309	-10.1	9.71	1.196	0.476	288
	MD	46090	-4.15	13.891	0.674	0.323	743
	MG	42300	-3.919	6.23	0.770	0.301	685
	C	48715	0	187.551	175.835	4.204	32
	CA	67278	20.877	362.184	61.628	3.227	69
	CB	62254	-34.477	339.785	38.555	2.757	120
	CD1	42302	1.358	314.600	13.479	3.241	118
	CG1	36403	8.0	329.288	27.759	3.164	178
	CG2	38797	0.79	317.615	17.591	3.082	133
	N	73967	0.0000	531	121.434	5.809	146
LEU	H	127746	-0.3	119.596	8.217	0.717	433
	H1	6	7.340	8.484	8.204	0.446
	HA	77901	0.000	119.411	4.300	0.625	90
	HB2	71115	-1.825	15.747	1.607	0.366	854
	HB3	68081	-1.825	1579.0	1.548	6.057	1
	HG	62226	-2.08	26.85	1.503	0.363	675
	HN	2	7.62	7.76	7.690	0.099
	MD1	74172	-3.42	30.176	0.747	0.337	1087
	MD2	71454	-3.42	24.59	0.729	0.389	663
	C	81433	0.071	189.78	177.012	3.405	32
	CA	112046	1.056	158.320	55.644	2.201	224
	CB	103840	7.439	93.180	42.209	1.986	732
	CD1	65606	0.438	120.700	24.644	1.992	249
	CD2	62667	0.280	116.300	24.127	2.063	189
	CG	55547	0.000	75.280	26.802	1.453	431
	N	122990	0.044	627	121.961	7.187	126
LYS	H	107447	0.002	123.7085	8.189	1.477	35
	HA	67622	-0.118	33.308	4.256	0.463	638
	HB2	60485	-1.416	10.94	1.775	0.263	984
	HB3	56823	-3.038	9.43	1.748	0.278	944
	HD2	48240	-1.6800	119.620	1.607	0.608	41
	HD3	43317	-2.02	29.047	1.597	0.269	637
	HE2	47485	-0.493	42.02	2.911	0.279	572
	HE3	41866	-0.046	7.344	2.904	0.220	891
	HG2	54419	-1.654	8.362	1.364	0.270	1089
	HG3	50223	-1.83	5.575	1.350	0.278	1048
	HZ	5	7.666	7.989	7.826	0.158
	C	65657	0.112	996.253	176.625	5.176	39
	CA	91162	1.155	359.222	56.936	3.008	81
	CB	84758	-26.686	332.988	32.763	2.719	128
	CD	44566	0.0000	329.284	28.992	2.498	88
	CE	42870	-0.130	342.334	41.920	2.868	77
	CG	47499	0.0000	325.487	24.946	2.940	102
	N	101440	0.041	427.245	121.075	4.686	164
	NZ	384	1.950	177.2	51.229	33.550	4
	QZ	1877	-10.9	10.506	7.359	0.997	48
MET	H	30088	-0.21	177	8.257	1.144	24
	H1	1	8.237	8.237	8.237
	H2	1	8.279	8.279	8.279
	HA	19200	-0.93	313.565	4.409	2.282	1
	HB2	17119	-27.312	33.750	2.025	0.556	97
	HB3	16067	-27.312	12.94	1.996	0.502	125
	HG2	15648	-33.86	32.7	2.381	1.376	51
	HG3	14771	-33.86	31.7	2.357	1.482	49
	ME	12474	-24.86	10.2000	1.788	1.445	89
	C	20004	2.200	185.212	176.196	3.133	7
	CA	28075	25.7283	85.327	56.113	2.267	67
	CB	25817	0.2	332.173	32.954	3.011	60
	CE	11432	0.000	317.645	17.228	3.927	56
	CG	13714	2.30	332.686	32.060	3.051	33
	N	29389	0.000	428.252	120.153	4.880	51
PHE	H	54459	-0.5	12.357	8.330	0.726	362
	HA	33386	1.33	59.70	4.612	0.709	31
	HB2	31035	-0.463	17.145	2.993	0.386	392
	HB3	30225	-0.212	12.72	2.935	0.396	442
	HD1	25584	0.603	12.154	7.038	0.392	257
	HD2	21753	0.603	12.154	7.040	0.402	213
	HE1	22234	-2.838	14.080	7.063	0.441	186
	HE2	19124	0	12.9	7.063	0.435	174
	HZ	15468	-7.14	43.623	6.994	0.695	124
	C	34206	0.088	184.929	175.445	2.857	15
	CA	47367	4.917	363.618	58.095	3.584	46
	CB	44231	2.161	341.700	39.900	3.337	58
	CD1	15549	7.160	148.7280	131.208	5.679	73
	CD2	10920	7.160	140.309	131.349	4.327	37
	CE1	13466	0.000	149.609	130.348	5.658	65
	CE2	9462	7.307	149.609	130.545	4.041	39
	CG	555	0.0000	156.3	137.197	11.760	5
	CZ	9998	7.351	165.611	129.034	4.101	37
	N	52062	0.067	422.843	120.401	5.389	76
PRO	H	21	7.264	9.521	8.474	0.549
	H2	5	8.070	9.673	8.756	0.710
	HA	38430	0.636	135.80	4.386	0.759	54
	HB2	35311	-1.501	16.256	2.069	0.375	590
	HB3	34245	-3.48	6.10	1.997	0.379	629
	HD2	32399	-6.56	7.67	3.637	0.438	482
	HD3	31249	-6.56	8.353	3.604	0.457	585
	HG2	31501	-2.35	7.395	1.917	0.339	760
	HG3	29254	-1.520	4.92	1.896	0.348	704
	C	37983	0	183.517	176.669	3.902	31
	CA	53032	0	363.087	63.316	3.299	108
	CB	49086	0	333.586	31.871	2.857	82
	CD	29070	1.155	350.648	50.338	3.008	66
	CG	29106	2.436	327.402	27.267	3.586	48
	N	3492	0.140	430	134.893	19.636	39
SER	H	95986	-15.3	116.95709	8.276	0.683	428
	H1	1	7.930	7.930	7.930
	HA	58489	1.277	58.739	4.474	0.464	556
	HB2	53207	0.61	9.182	3.867	0.274	838
	HB3	49292	0.61	41.7	3.844	0.333	586
	HG	1193	0.13	11.36	5.349	1.241	24
	HN	1	7.91	7.91	7.910
	C	61731	0.000	197.1	174.550	3.498	46
	CA	85895	4.331	656.505	58.663	3.326	63
	CB	79324	-939.2800	365.087	63.723	4.436	191
	N	92380	0.000	416.964	116.321	4.049	333
THR	H	83510	0.0000	21.7	8.226	0.629	706
	H1	1	8.810	8.810	8.810
	HA	51050	0.87	7.468	4.449	0.475	303
	HB	46469	0.087	71.587	4.168	0.623	101
	HG1	1932	-1.783	11.01	5.126	1.459	26
	MG	46850	-12.1	16.3	1.138	0.271	613
	C	52579	4.780	185.918	174.455	3.782	39
	CA	73128	0.971	92.659	62.193	2.703	139
	CB	67456	-939.2800	629.206	69.609	5.051	171
	CG2	40715	7.177	175.6	21.582	1.823	133
	N	80404	0.0	402	115.388	6.009	90
TRP	H	18123	3.421	17.315	8.262	0.784	112
	HA	11287	2.043	172.573	4.688	1.668	2
	HB2	10621	0.42	5.35	3.175	0.346	161
	HB3	10313	-0.3776	7.972	3.115	0.372	155
	HD1	9332	1.880	10.75	7.127	0.361	147
	HE1	10776	-1.279	131.711	10.099	1.353	54
	HE3	8062	1.85	12.233	7.301	0.514	152
	HH2	8009	2.84	10.900	6.960	0.443	134
	HZ2	8716	2.63	10.81	7.270	0.401	126
	HZ3	7778	0.76	8.898	6.857	0.459	99
	C	10844	2.500	184.30	176.044	5.423	12
	CA	15145	2.966	362.099	57.726	4.411	16
	CB	13938	1.6	328.795	30.028	4.363	23
	CD1	5994	30.236	183.141	126.337	4.258	26
	CD2	212	1.578	155.174	126.836	14.281	3
	CE2	284	56.4176	177.710	137.379	9.187	6
	CE3	4993	-10.872	174.807	120.201	5.276	30
	CG	298	4.174	129.700	110.326	8.531	4
	CH2	5285	-6.333	160.818	123.556	4.825	25
	CZ2	5707	7.107	159.041	114.082	4.377	33
	CZ3	5020	-8.702	161.540	121.172	4.501	23
	N	16775	6.712	423.160	121.629	5.812	20
	NE1	8882	0.53	435.960	129.283	5.846	38
TYR	H	47565	0.02	117.5936	8.281	0.885	76
	H1	1	8.359	8.359	8.359
	HA	28733	0.442	7.160	4.606	0.558	237
	HB2	26607	-21.230	23.28	2.898	0.453	229
	HB3	25911	-21.230	23.28	2.835	0.471	274
	HD1	22681	0.190	10.5	6.920	0.365	272
	HD2	19485	0.5522	10.499	6.918	0.368	237
	HE1	21475	0.08	11.8	6.690	0.301	196
	HE2	18569	0.43	11.7	6.692	0.311	174
	HH	523	-0.788	31	9.021	2.096	5
	C	28884	2.200	184.78	175.408	4.241	23
	CA	39941	2.200	357.681	58.128	2.962	31
	CB	36837	18.38	338.686	39.262	2.940	62
	CD1	14006	19.40	141.572	132.393	5.146	72
	CD2	9596	3.492	139.7599743	132.408	5.082	56
	CE1	13765	40.435	182.764	117.742	3.950	114
	CE2	9496	34.1221	154.10	117.793	3.156	74
	CG	507	7.113	175.115	128.312	12.077	7
	CZ	373	6.839	165.718	156.018	12.096	3
	N	44948	0.2	818	120.641	10.582	40
VAL	H	100812	-0.41	15.050	8.266	0.671	472
	H1	2	8.025	8.194	8.110	0.120
	HA	61965	-2.83	54.971	4.165	0.619	141
	HB	57446	-27.480	31.75	1.980	0.434	454
	MG1	59289	-27.2	24.20	0.818	0.330	664
	MG2	58294	-27.2	56.56	0.801	0.413	345
	C	64803	1	205.699	175.641	3.194	36
	CA	88764	-17.046	362.057	62.484	3.119	120
	CB	81953	15.597025	331.747	32.690	2.185	168
	CG1	53335	-7.4	321.185	21.519	2.298	100
	CG2	51513	-5.648	320.420	21.339	2.395	99
	N	97987	0.2	529	121.159	6.829	110