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	113633	-0.914	131.25	8.196	0.876	151
	H1	1	7.401	7.401	7.401
	HA	68689	-2.52	17.870	4.243	0.438	1345
	HN	1	8.32	8.32	8.320
	MB	66981	-14.040	11.3746	1.352	0.277	1208
	C	73392	0.037	187.2	177.744	3.436	48
	CA	99605	17.007	354.698	53.133	2.600	99
	CB	94763	-40.993	318.868	19.023	2.822	222
	N	109509	0.049	766	123.397	5.583	128
ARG	H	74286	0.011	178	8.239	0.968	56
	HA	46611	1.212	12.57	4.287	0.464	573
	HB2	42009	-4.78	27.530	1.789	0.306	552
	HB3	39618	-2.880	27.530	1.759	0.317	576
	HD2	36719	-6.44	5.0	3.107	0.263	725
	HD3	33418	-0.690	44.092	3.094	0.360	399
	HE	12353	1.150	116.661	7.439	2.675	7
	HG2	37364	-1.45	4.2	1.558	0.283	684
	HG3	34616	-1.298	5.47	1.540	0.297	723
	HH11	1022	4.41	11.7	6.930	0.566	24
	HH12	782	4.41	10.727	6.878	0.532	18
	HH21	877	1.233	11.352	6.824	0.641	19
	HH22	723	1.233	60.1410	6.902	2.081	1
	C	45478	0.174	184.96	176.425	3.122	14
	CA	63856	8.369	358.124	56.755	3.131	66
	CB	59153	15.013	329.120	30.664	2.369	179
	CD	32182	18.9350	342.642	43.196	2.753	48
	CG	32007	0.000	328.290	27.243	2.865	58
	CZ	913	43.199	184.497	160.091	6.873	11
	N	69860	0.125	433.808	120.871	4.508	123
	NE	7638	-23.150	166.804	89.859	13.457	62
	NH1	310	6.450	124.7890	78.774	13.464	6
	NH2	267	66.2	128.470	78.663	13.910	7
ASN	H	61170	0.008	118.641	8.352	1.857	31
	HA	38284	0.896	7.110	4.660	0.360	522
	HB2	35729	-0.827	8.883	2.798	0.333	579
	HB3	34466	-0.948	5.958	2.742	0.356	576
	HD21	26461	0.687	111.320	7.334	0.817	53
	HD22	26123	0.905	111.320	7.145	0.833	118
	C	38342	0.114	187.551	175.208	3.300	21
	CA	53630	2.200	354.022	53.518	3.222	38
	CB	50622	1.9620	342.798	38.704	3.274	55
	CG	3111	0.000	185.503	176.252	8.579	12
	N	58139	0.041	426.314	118.944	5.180	47
	ND2	22914	21.038	1114.29	112.874	11.932	12
ASP	H	87868	-0.35	25.876	8.295	0.578	760
	H1	1	8.133	8.133	8.133
	HA	53639	-3.75	8.66	4.582	0.323	789
	HB2	49737	-5.2	37.4	2.715	0.486	110
	HB3	47636	-1.46	37.2	2.666	0.493	129
	HD2	23	0.968	12.30	5.509	3.163
	C	56009	0.106	184.14	176.355	3.343	28
	CA	76958	5.630	354.531	54.664	2.575	88
	CB	72617	9.7	341.273	40.879	2.386	193
	CG	1212	2.637	188.215	177.358	17.470	15
	N	84964	0.061	428.093	120.730	4.442	136
CYS	H	29049	3.723	12.660	8.371	0.693	168
	HA	22154	-9.858	43.5	4.677	0.932	75
	HB2	21244	-39.82	363.580	3.112	5.963	46
	HB3	20679	-44.2	363.580	3.038	5.409	43
	HG	307	-1.830	10.700	2.056	1.388	6
	C	14103	1.000	187.591	174.725	3.251	10
	CA	21375	30.6688	90.374	57.967	3.493	24
	CB	20291	17.850	111.008	33.454	6.664	21
	N	23699	-147	628	120.335	16.375	82
GLN	H	65047	0.000	122.824	8.242	1.799	24
	HA	38744	0.000	29.948	4.265	0.466	403
	HB2	34927	-1.514	10.461	2.042	0.273	471
	HB3	33144	-1.4980	20.9	2.014	0.317	399
	HE21	24319	-3.41	23.893	7.220	0.497	206
	HE22	24026	0.000	113.695	7.038	0.843	41
	HG2	32437	-1.76	33.5990	2.313	0.327	391
	HG3	30020	-1.395	34.946	2.294	0.351	439
	C	41370	0.069	1755.998	176.305	8.462	16
	CA	56798	1.733	356.830	56.518	2.505	55
	CB	52775	1.843	328.286	29.172	2.369	176
	CD	3101	6.789	190.624	179.335	7.026	7
	CG	29385	0.000	333.032	33.798	2.415	48
	N	62865	0.000	418.059	120.043	4.317	124
	NE2	21899	33.9	412.160	111.877	2.886	75
GLU	H	113565	0.008	123.2260	8.330	0.784	291
	HA	69941	0.433	8.02	4.239	0.409	1287
	HB2	62903	-1.470	4.82	2.017	0.220	898
	HB3	59052	-1.633	8.095	1.995	0.226	846
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	57719	-0.674	4.69	2.264	0.219	955
	HG3	53656	-0.10	4.69	2.246	0.221	867
	C	73399	0.074	184.71	176.833	3.942	46
	CA	99247	1.056	360.826	57.304	3.055	87
	CB	92462	9.08	330.834	29.987	2.900	149
	CD	1293	0.000	198.609	181.306	13.185	8
	CG	52542	6.16	337.230	36.135	2.784	71
	N	110112	0.044	422.043	120.766	4.421	155
GLY	H	112694	-15.3	121.881	8.327	0.849	523
	H1	2	8.373	8.677	8.525	0.215
	HA2	67325	-3.4	8.64	3.958	0.396	1107
	HA3	63786	-3.936	43.9930	3.890	0.429	917
	C	71159	1.000	189.533	173.834	3.451	68
	CA	99039	2.200	344.994	45.361	2.050	196
	N	107556	0.2	791	109.637	6.370	309
HIS	H	31179	-0.3	177.991	8.258	1.200	45
	H2	1	7.839	7.839	7.839
	HA	20129	0.676	11.38	4.613	0.549	250
	HB2	18676	-2.168	45.897	3.151	1.054	134
	HB3	18090	-6.2	38.5	3.094	1.027	141
	HD1	1163	-15	86.5	9.775	8.061	29
	HD2	12952	-25.85	67.8	7.133	3.095	90
	HE1	10102	-26.6	134.811	7.841	2.419	90
	HE2	442	-15	76.4	10.975	7.438	11
	C	19164	1.000	184.204	175.129	4.426	16
	CA	27482	11.40	355.084	56.482	3.207	68
	CB	25654	13.496	329.046	30.319	2.989	84
	CD2	8553	7.19	159.946	119.927	5.423	59
	CE1	6676	8.198	166.282	137.263	5.430	62
	CG	349	18.669	139.83	131.569	8.521	3
	N	29519	0.2	427.146	119.695	5.015	49
	ND1	934	31.026	261.013	189.377	34.596	2
	NE2	828	17.0	257.572	180.677	19.894	21
ILE	H	76326	0.008	11.871	8.256	0.686	408
	HA	47106	-9.0	173.538	4.164	0.961	7
	HB	44092	-2.442	38.700	1.784	0.386	258
	HG12	39795	-10.1	5.56	1.263	0.445	315
	HG13	38255	-10.1	9.71	1.196	0.476	288
	MD	46002	-4.15	13.891	0.674	0.323	743
	MG	42244	-3.919	6.23	0.770	0.301	683
	C	48580	0	187.551	175.834	4.209	32
	CA	67127	20.877	362.184	61.628	3.228	69
	CB	62105	-34.477	339.785	38.554	2.759	120
	CD1	42212	1.358	314.600	13.478	3.244	118
	CG1	36318	8.0	329.288	27.759	3.167	178
	CG2	38722	0.79	317.615	17.591	3.085	133
	N	73824	0.0000	531	121.432	5.811	146
LEU	H	127536	-0.3	119.596	8.217	0.717	432
	H1	6	7.340	8.484	8.204	0.446
	HA	77777	0.000	119.411	4.300	0.621	95
	HB2	71019	-1.825	8.02	1.606	0.358	921
	HB3	67997	-1.825	1579.0	1.548	6.061	1
	HG	62145	-2.08	26.85	1.503	0.364	671
	HN	2	7.62	7.76	7.690	0.099
	MD1	74072	-3.42	30.176	0.747	0.337	1087
	MD2	71358	-3.42	24.59	0.729	0.389	663
	C	81266	0.071	189.78	177.012	3.408	32
	CA	111843	1.056	158.320	55.644	2.201	224
	CB	103639	7.439	93.180	42.209	1.986	732
	CD1	65509	0.438	120.700	24.644	1.993	249
	CD2	62573	0.280	116.300	24.128	2.064	189
	CG	55452	0.000	75.280	26.802	1.454	431
	N	122788	0.044	627	121.960	7.190	126
LYS	H	107255	0.002	123.7085	8.189	1.478	35
	HA	67491	-0.118	33.308	4.256	0.463	637
	HB2	60379	-1.416	10.94	1.775	0.263	983
	HB3	56733	-3.038	9.43	1.748	0.278	944
	HD2	48149	-1.6800	119.620	1.607	0.608	41
	HD3	43229	-2.02	29.047	1.597	0.269	636
	HE2	47395	-0.493	42.02	2.911	0.279	572
	HE3	41777	-0.046	7.344	2.904	0.220	890
	HG2	54330	-1.654	8.362	1.364	0.270	1088
	HG3	50135	-1.83	5.575	1.350	0.278	1047
	HZ	5	7.666	7.989	7.826	0.158
	C	65476	0.112	996.253	176.624	5.182	39
	CA	90954	1.155	359.222	56.935	3.010	81
	CB	84550	-26.686	332.988	32.762	2.721	128
	CD	44464	0.0000	329.284	28.991	2.500	88
	CE	42770	-0.130	342.334	41.920	2.871	77
	CG	47389	0.0000	325.487	24.945	2.943	102
	N	101239	0.041	427.245	121.074	4.688	164
	NZ	377	1.950	177.2	51.016	33.493	4
	QZ	1869	-10.9	10.506	7.358	0.999	48
MET	H	30029	-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	19162	-0.93	313.565	4.409	2.284	1
	HB2	17087	-27.312	33.750	2.025	0.556	97
	HB3	16042	-27.312	12.94	1.997	0.502	123
	HG2	15624	-33.86	32.7	2.381	1.377	51
	HG3	14748	-33.86	31.7	2.357	1.483	49
	ME	12460	-24.86	10.2000	1.788	1.446	89
	C	19942	2.200	185.212	176.195	3.137	7
	CA	28010	25.7283	85.327	56.113	2.267	67
	CB	25752	0.2	332.173	32.954	3.013	60
	CE	11418	0.000	317.645	17.227	3.928	56
	CG	13689	2.30	332.686	32.060	3.053	33
	N	29326	0.000	428.252	120.153	4.883	50
PHE	H	54384	-0.5	12.357	8.330	0.726	360
	HA	33350	1.33	59.70	4.612	0.705	31
	HB2	31005	-0.463	7.979	2.993	0.377	419
	HB3	30199	-0.212	12.72	2.935	0.396	441
	HD1	25564	0.603	12.154	7.038	0.392	257
	HD2	21733	0.603	12.154	7.040	0.403	213
	HE1	22225	-2.838	14.080	7.063	0.441	186
	HE2	19115	0	12.9	7.063	0.435	174
	HZ	15460	-7.14	43.623	6.994	0.695	124
	C	34146	0.088	184.929	175.444	2.859	15
	CA	47300	4.917	363.618	58.094	3.585	46
	CB	44165	2.161	341.700	39.899	3.339	58
	CD1	15530	7.160	148.7280	131.208	5.682	73
	CD2	10911	7.160	140.309	131.349	4.329	37
	CE1	13458	0.000	149.609	130.347	5.660	65
	CE2	9454	7.307	149.609	130.544	4.043	38
	CG	554	0.0000	156.3	137.196	11.771	5
	CZ	9990	7.351	165.611	129.034	4.103	37
	N	51984	0.067	422.843	120.400	5.391	76
PRO	H	20	7.264	9.521	8.513	0.531
	H2	5	8.070	9.673	8.756	0.710
	HA	38385	0.636	135.80	4.385	0.756	53
	HB2	35268	-1.501	5.63	2.069	0.368	625
	HB3	34206	-3.48	6.10	1.997	0.379	629
	HD2	32360	-6.56	7.67	3.637	0.437	487
	HD3	31210	-6.56	8.353	3.604	0.457	583
	HG2	31463	-2.35	7.395	1.917	0.339	760
	HG3	29219	-1.520	4.92	1.896	0.348	704
	C	37919	0	183.517	176.668	3.905	31
	CA	52956	0	363.087	63.316	3.301	108
	CB	49005	0	333.586	31.871	2.859	82
	CD	29020	1.155	350.648	50.338	3.011	66
	CG	29060	2.436	327.402	27.267	3.589	48
	N	3483	0.140	430	134.896	19.658	39
SER	H	95818	-15.3	116.95709	8.276	0.683	427
	H1	1	7.930	7.930	7.930
	HA	58403	1.277	58.739	4.474	0.464	556
	HB2	53131	0.61	9.182	3.867	0.274	836
	HB3	49224	0.61	41.7	3.844	0.333	584
	HG	1193	0.13	11.36	5.349	1.241	24
	HN	1	7.91	7.91	7.910
	C	61598	0.000	197.1	174.550	3.501	46
	CA	85727	4.331	656.505	58.663	3.328	63
	CB	79146	-939.2800	365.087	63.723	4.441	191
	N	92198	0.000	416.964	116.321	4.051	333
THR	H	83392	0.0000	21.7	8.226	0.629	704
	H1	1	8.810	8.810	8.810
	HA	50974	0.87	7.468	4.449	0.475	302
	HB	46402	0.087	71.587	4.168	0.623	101
	HG1	1930	-1.783	11.01	5.126	1.460	26
	MG	46770	-12.1	16.3	1.138	0.271	612
	C	52474	4.780	185.918	174.454	3.785	39
	CA	73003	0.971	92.659	62.192	2.703	139
	CB	67326	-939.2800	629.206	69.609	5.055	171
	CG2	40627	7.177	175.6	21.582	1.825	132
	N	80277	0.0	402	115.387	6.010	90
TRP	H	18101	3.421	17.315	8.262	0.783	114
	HA	11277	2.043	172.573	4.688	1.668	2
	HB2	10612	0.42	5.35	3.175	0.346	161
	HB3	10305	-0.3776	7.972	3.115	0.372	155
	HD1	9323	1.880	10.75	7.127	0.361	146
	HE1	10767	-1.279	131.711	10.099	1.354	54
	HE3	8059	1.85	12.233	7.300	0.514	152
	HH2	8006	2.84	10.900	6.960	0.443	134
	HZ2	8707	2.63	10.81	7.270	0.401	126
	HZ3	7775	0.76	8.898	6.857	0.459	99
	C	10827	2.500	184.30	176.043	5.427	12
	CA	15124	2.966	362.099	57.727	4.413	16
	CB	13917	1.6	328.795	30.029	4.366	23
	CD1	5986	30.236	183.141	126.336	4.260	26
	CD2	212	1.578	155.174	126.836	14.281	3
	CE2	284	56.4176	177.710	137.379	9.187	6
	CE3	4991	-10.872	174.807	120.201	5.277	30
	CG	298	4.174	129.700	110.326	8.531	4
	CH2	5283	-6.333	160.818	123.556	4.825	25
	CZ2	5699	7.107	159.041	114.081	4.380	33
	CZ3	5018	-8.702	161.540	121.172	4.501	23
	N	16749	6.712	423.160	121.629	5.814	20
	NE1	8873	0.53	435.960	129.282	5.849	38
TYR	H	47490	0.02	117.5936	8.281	0.886	76
	H1	1	8.359	8.359	8.359
	HA	28690	0.442	7.160	4.606	0.558	237
	HB2	26580	-21.230	23.28	2.897	0.453	229
	HB3	25889	-21.230	23.28	2.835	0.471	274
	HD1	22663	0.190	10.5	6.920	0.365	272
	HD2	19467	0.5522	10.499	6.918	0.368	237
	HE1	21457	0.08	11.8	6.690	0.301	196
	HE2	18551	0.43	11.7	6.692	0.311	174
	HH	520	-0.788	31	9.008	2.095	5
	C	28823	2.200	184.78	175.407	4.244	23
	CA	39870	2.200	357.681	58.127	2.963	31
	CB	36768	18.38	338.686	39.263	2.941	62
	CD1	13991	19.40	141.572	132.392	5.149	72
	CD2	9587	3.492	139.7599743	132.407	5.084	56
	CE1	13748	40.435	182.764	117.741	3.952	114
	CE2	9485	34.1221	154.10	117.793	3.157	74
	CG	506	7.113	175.115	128.314	12.089	7
	CZ	372	6.839	165.718	156.019	12.112	3
	N	44873	0.2	818	120.642	10.589	40
VAL	H	100627	-0.41	15.050	8.266	0.671	472
	H1	2	8.025	8.194	8.110	0.120
	HA	61866	-2.83	54.971	4.165	0.619	141
	HB	57365	-27.480	31.75	1.980	0.434	454
	MG1	59192	-27.2	24.20	0.818	0.331	661
	MG2	58183	-27.2	56.56	0.802	0.413	345
	C	64625	1	205.699	175.640	3.196	36
	CA	88572	-17.046	362.057	62.483	3.120	120
	CB	81755	15.597025	331.747	32.690	2.186	168
	CG1	53209	-7.4	321.185	21.518	2.299	100
	CG2	51387	-5.648	320.420	21.339	2.397	99
	N	97792	0.2	529	121.158	6.832	110