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	112015	-0.914	131.25	8.196	0.880	149
	H1	1	7.401	7.401	7.401
	HA	68107	-2.52	17.870	4.243	0.439	1330
	HN	1	8.32	8.32	8.320
	MB	66380	-14.040	11.3746	1.352	0.278	1186
	C	72511	0.037	187.2	177.747	3.449	47
	CA	98517	17.007	354.698	53.136	2.605	98
	CB	93702	-40.993	318.868	19.023	2.831	221
	N	107888	0.049	766	123.392	5.611	126
ARG	H	73177	0.011	178	8.240	0.973	54
	HA	46290	1.212	12.57	4.287	0.464	572
	HB2	41713	-4.78	27.530	1.789	0.306	551
	HB3	39347	-2.880	27.530	1.759	0.318	572
	HD2	36499	-6.44	5.0	3.108	0.263	724
	HD3	33206	-0.690	44.092	3.094	0.360	399
	HE	12293	1.150	116.661	7.439	2.681	7
	HG2	37139	-1.45	4.2	1.558	0.283	680
	HG3	34397	-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	45006	0.174	184.96	176.425	3.133	14
	CA	63225	8.369	358.124	56.758	3.139	66
	CB	58535	15.013	329.120	30.664	2.375	174
	CD	31961	18.9350	342.642	43.197	2.761	48
	CG	31781	0.000	328.290	27.244	2.873	58
	CZ	895	43.199	184.497	160.097	6.939	9
	N	68755	0.125	433.808	120.869	4.526	121
	NE	7613	-23.150	166.804	89.863	13.463	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	60351	0.008	118.641	8.352	1.868	31
	HA	37984	0.896	7.110	4.659	0.360	523
	HB2	35435	-0.827	8.883	2.798	0.333	576
	HB3	34183	-0.948	5.958	2.742	0.356	572
	HD21	26275	0.687	111.320	7.334	0.819	53
	HD22	25938	0.905	111.320	7.145	0.834	118
	C	37864	0.114	187.551	175.211	3.315	21
	CA	53048	2.200	354.022	53.519	3.235	38
	CB	50058	1.9620	342.798	38.705	3.287	55
	CG	3090	0.000	185.503	176.245	8.607	12
	N	57317	0.041	426.314	118.942	5.199	45
	ND2	22735	21.038	1114.29	112.875	11.977	12
ASP	H	86749	-0.35	25.876	8.295	0.579	746
	H1	1	8.133	8.133	8.133
	HA	53252	-3.75	8.66	4.582	0.323	784
	HB2	49367	-5.2	37.4	2.715	0.487	107
	HB3	47292	-1.46	37.2	2.666	0.494	129
	HD2	23	0.968	12.30	5.509	3.163
	C	55370	0.106	184.14	176.355	3.358	28
	CA	76161	5.630	354.531	54.666	2.581	87
	CB	71840	9.7	341.273	40.878	2.394	191
	CG	1189	2.637	188.215	177.329	17.635	15
	N	83821	0.061	428.093	120.727	4.453	132
CYS	H	28788	3.723	12.660	8.372	0.692	172
	HA	22049	-9.858	43.5	4.677	0.933	74
	HB2	21142	-39.82	363.580	3.113	5.977	46
	HB3	20580	-44.2	363.580	3.039	5.422	43
	HG	303	-1.830	10.700	2.064	1.386	6
	C	13964	1.000	187.591	174.728	3.259	10
	CA	21189	30.6688	90.374	57.974	3.489	24
	CB	20111	17.850	111.008	33.443	6.656	21
	N	23448	-147	628	120.340	16.457	82
GLN	H	64125	0.000	122.824	8.243	1.810	24
	HA	38483	0.000	29.948	4.264	0.466	400
	HB2	34680	-1.514	10.461	2.042	0.273	467
	HB3	32913	-1.4980	20.9	2.014	0.318	397
	HE21	24185	-3.41	23.893	7.220	0.497	203
	HE22	23892	0.000	113.695	7.038	0.844	40
	HG2	32218	-1.76	33.5990	2.314	0.327	389
	HG3	29816	-1.395	34.946	2.294	0.352	432
	C	40920	0.069	1755.998	176.310	8.507	16
	CA	56229	1.733	356.830	56.521	2.509	55
	CB	52218	1.843	328.286	29.170	2.374	175
	CD	3083	6.789	190.624	179.337	7.045	7
	CG	29171	0.000	333.032	33.799	2.421	46
	N	61945	0.000	418.059	120.036	4.330	122
	NE2	21768	33.9	412.160	111.878	2.889	71
GLU	H	112025	0.008	123.2260	8.331	0.787	283
	HA	69393	0.433	8.02	4.239	0.409	1277
	HB2	62384	-1.470	4.82	2.017	0.220	886
	HB3	58569	-1.633	8.095	1.995	0.226	837
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	57287	-0.674	4.69	2.264	0.219	951
	HG3	53239	-0.10	4.69	2.246	0.221	866
	C	72616	0.074	184.71	176.834	3.958	46
	CA	98270	1.056	360.826	57.306	3.063	87
	CB	91508	9.08	330.834	29.987	2.911	146
	CD	1263	0.000	198.609	181.278	13.337	8
	CG	52104	6.16	337.230	36.137	2.793	71
	N	108552	0.044	422.043	120.762	4.438	151
GLY	H	111120	-15.3	121.881	8.327	0.852	513
	H1	2	8.373	8.677	8.525	0.215
	HA2	66761	-3.4	8.64	3.958	0.396	1091
	HA3	63255	-3.936	43.9930	3.890	0.430	898
	C	70251	1.000	189.533	173.833	3.467	68
	CA	97927	2.200	344.994	45.361	2.057	194
	N	106018	0.2	791	109.635	6.400	304
HIS	H	30813	-0.3	177.991	8.257	1.204	43
	H2	1	7.839	7.839	7.839
	HA	19968	0.676	11.38	4.613	0.550	249
	HB2	18520	-2.168	45.897	3.151	1.058	134
	HB3	17938	-6.2	38.5	3.094	1.031	141
	HD1	1152	-15	86.5	9.792	8.097	29
	HD2	12848	-25.85	67.8	7.134	3.107	90
	HE1	10048	-26.6	134.811	7.842	2.425	87
	HE2	441	-15	76.4	10.971	7.446	11
	C	18969	1.000	184.204	175.131	4.445	16
	CA	27221	11.40	355.084	56.484	3.216	68
	CB	25403	13.496	329.046	30.316	2.997	84
	CD2	8485	7.19	159.946	119.927	5.440	59
	CE1	6629	8.198	166.282	137.262	5.446	62
	CG	340	18.669	139.83	131.561	8.626	3
	N	29175	0.2	427.146	119.695	5.024	49
	ND1	925	31.026	261.013	189.753	34.422	2
	NE2	821	17.0	257.572	180.715	19.968	21
ILE	H	75364	0.008	11.871	8.256	0.687	405
	HA	46733	-9.0	173.538	4.163	0.963	7
	HB	43735	-2.442	38.700	1.784	0.387	254
	HG12	39493	-10.1	5.56	1.263	0.445	312
	HG13	37954	-10.1	9.71	1.196	0.476	284
	MD	45665	-4.15	13.891	0.674	0.324	735
	MG	41910	-3.919	6.23	0.769	0.301	679
	C	48035	0	187.551	175.835	4.227	32
	CA	66448	20.877	362.184	61.629	3.233	69
	CB	61455	-34.477	339.785	38.553	2.764	119
	CD1	41854	1.358	314.600	13.480	3.253	118
	CG1	35983	8.0	329.288	27.760	3.177	177
	CG2	38356	0.79	317.615	17.593	3.097	132
	N	72829	0.0000	531	121.431	5.834	143
LEU	H	125957	-0.3	119.596	8.218	0.718	428
	H1	6	7.340	8.484	8.204	0.446
	HA	77232	0.000	119.411	4.300	0.622	92
	HB2	70505	-1.825	8.02	1.607	0.358	918
	HB3	67499	-1.825	1579.0	1.548	6.083	1
	HG	61720	-2.08	26.85	1.503	0.364	665
	HN	2	7.62	7.76	7.690	0.099
	MD1	73511	-3.42	30.176	0.747	0.337	1076
	MD2	70818	-3.42	24.59	0.729	0.390	647
	C	80388	0.071	189.78	177.013	3.421	32
	CA	110745	1.056	158.320	55.645	2.202	223
	CB	102570	7.439	93.180	42.208	1.988	720
	CD1	64926	0.438	120.700	24.645	1.994	248
	CD2	62043	0.280	116.300	24.128	2.066	188
	CG	54989	0.000	75.280	26.803	1.455	424
	N	121172	0.044	627	121.957	7.226	126
LYS	H	105673	0.002	123.7085	8.190	1.487	35
	HA	66900	-0.118	33.308	4.256	0.463	637
	HB2	59861	-1.416	10.94	1.775	0.263	975
	HB3	56242	-3.038	9.43	1.748	0.279	931
	HD2	47779	-1.6800	119.620	1.607	0.610	41
	HD3	42865	-2.02	29.047	1.597	0.269	626
	HE2	47058	-0.493	42.02	2.911	0.279	561
	HE3	41448	-0.046	7.344	2.904	0.220	879
	HG2	53887	-1.654	8.362	1.364	0.270	1083
	HG3	49721	-1.83	5.575	1.349	0.279	1034
	HZ	5	7.666	7.989	7.826	0.158
	C	64644	0.112	996.253	176.625	5.211	39
	CA	89882	1.155	359.222	56.939	3.019	80
	CB	83509	-26.686	332.988	32.763	2.731	127
	CD	44049	0.834	329.284	28.995	2.505	87
	CE	42395	-0.130	342.334	41.925	2.872	74
	CG	46933	12.109	325.487	24.949	2.950	100
	N	99626	0.041	427.245	121.067	4.705	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	29700	-0.21	177	8.258	1.149	24
	H1	1	8.237	8.237	8.237
	H2	1	8.279	8.279	8.279
	HA	19045	-0.93	313.565	4.409	2.291	1
	HB2	16971	-27.312	33.750	2.025	0.557	96
	HB3	15933	-27.312	12.94	1.996	0.503	121
	HG2	15532	-33.86	32.7	2.381	1.381	51
	HG3	14661	-33.86	31.7	2.357	1.487	49
	ME	12391	-24.86	10.2000	1.788	1.450	89
	C	19758	2.200	185.212	176.198	3.144	7
	CA	27770	25.7283	85.327	56.114	2.265	64
	CB	25520	0.2	332.173	32.951	3.016	58
	CE	11351	0.000	317.645	17.229	3.937	56
	CG	13594	2.30	332.686	32.063	3.060	33
	N	28978	0.000	428.252	120.147	4.898	50
PHE	H	53609	-0.5	12.357	8.331	0.727	352
	HA	33080	1.33	59.70	4.612	0.707	31
	HB2	30744	-0.463	7.979	2.993	0.378	413
	HB3	29946	-0.212	12.72	2.935	0.396	439
	HD1	25413	0.603	12.154	7.038	0.393	255
	HD2	21595	0.603	12.154	7.040	0.403	212
	HE1	22096	-2.838	14.080	7.063	0.442	186
	HE2	18993	0	12.9	7.063	0.436	171
	HZ	15377	-7.14	43.623	6.994	0.697	124
	C	33773	0.088	184.929	175.444	2.866	15
	CA	46804	4.917	363.618	58.098	3.593	46
	CB	43679	2.161	341.700	39.901	3.350	58
	CD1	15430	7.160	148.7280	131.207	5.699	73
	CD2	10863	7.160	140.309	131.346	4.338	37
	CE1	13378	0.000	149.609	130.347	5.676	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	51211	0.067	422.843	120.401	5.408	76
PRO	H	19	7.264	9.521	8.511	0.546
	H2	5	8.070	9.673	8.756	0.710
	HA	38131	0.636	135.80	4.385	0.758	52
	HB2	35037	-1.501	5.63	2.069	0.368	623
	HB3	33978	-3.48	6.10	1.997	0.380	628
	HD2	32153	-6.56	7.67	3.637	0.438	478
	HD3	31003	-6.56	8.353	3.603	0.458	575
	HG2	31270	-2.35	7.395	1.918	0.339	758
	HG3	29027	-1.520	4.92	1.895	0.348	702
	C	37402	0	183.517	176.670	3.928	31
	CA	52349	0	363.087	63.322	3.309	100
	CB	48431	0	333.586	31.872	2.873	82
	CD	28801	1.155	350.648	50.339	3.021	66
	CG	28840	2.436	327.402	27.269	3.600	48
	N	3334	0.140	430	134.810	20.078	39
SER	H	94237	-15.3	116.95709	8.276	0.685	416
	H1	1	7.930	7.930	7.930
	HA	57984	1.277	58.739	4.474	0.464	553
	HB2	52721	0.61	9.182	3.867	0.274	832
	HB3	48835	0.61	41.7	3.844	0.334	576
	HG	1190	0.13	11.36	5.346	1.240	24
	HN	1	7.91	7.91	7.910
	C	60728	0.000	197.1	174.551	3.520	46
	CA	84645	4.331	656.505	58.667	3.342	63
	CB	78108	-939.2800	365.087	63.722	4.467	190
	N	90583	0.000	416.964	116.320	4.059	327
THR	H	82253	0.0000	21.7	8.225	0.630	696
	H1	1	8.810	8.810	8.810
	HA	50577	0.87	7.468	4.448	0.475	300
	HB	46023	0.087	71.587	4.169	0.625	100
	HG1	1914	-1.783	11.01	5.130	1.455	27
	MG	46357	-12.1	16.3	1.138	0.271	610
	C	51778	4.780	185.918	174.457	3.805	39
	CA	72163	0.971	92.659	62.195	2.707	138
	CB	66522	-939.2800	629.206	69.607	5.083	171
	CG2	40217	7.177	175.6	21.583	1.829	130
	N	79118	0.0	402	115.380	6.030	90
TRP	H	17856	3.421	17.315	8.264	0.784	113
	HA	11198	2.043	172.573	4.688	1.674	2
	HB2	10537	0.42	5.35	3.175	0.346	160
	HB3	10233	-0.3776	7.972	3.115	0.372	154
	HD1	9283	1.880	10.75	7.127	0.361	146
	HE1	10687	-1.279	131.711	10.099	1.358	53
	HE3	8028	1.85	12.233	7.300	0.515	152
	HH2	7972	2.84	10.900	6.959	0.444	132
	HZ2	8671	2.63	10.81	7.270	0.401	126
	HZ3	7742	0.76	8.898	6.857	0.460	99
	C	10690	2.500	184.30	176.040	5.457	12
	CA	14958	2.966	362.099	57.731	4.430	16
	CB	13767	1.6	328.795	30.030	4.384	23
	CD1	5954	30.236	183.141	126.335	4.269	26
	CD2	206	1.578	155.174	126.765	14.478	3
	CE2	279	56.4176	177.710	137.361	9.268	6
	CE3	4968	-10.872	174.807	120.201	5.289	30
	CG	292	4.174	129.700	110.294	8.612	4
	CH2	5256	-6.333	160.818	123.556	4.837	25
	CZ2	5673	7.107	159.041	114.080	4.389	33
	CZ3	4997	-8.702	161.540	121.172	4.510	23
	N	16510	6.712	423.160	121.634	5.839	20
	NE1	8797	0.53	435.960	129.280	5.871	38
TYR	H	46888	0.02	117.5936	8.282	0.888	73
	H1	1	8.359	8.359	8.359
	HA	28423	0.442	7.160	4.606	0.558	236
	HB2	26328	-21.230	23.28	2.898	0.454	228
	HB3	25654	-21.230	23.28	2.835	0.472	272
	HD1	22491	0.190	10.5	6.921	0.365	269
	HD2	19307	0.5522	10.499	6.918	0.368	232
	HE1	21308	0.08	11.8	6.691	0.301	194
	HE2	18410	0.43	11.7	6.692	0.311	173
	HH	516	-0.788	31	9.009	2.102	5
	C	28421	2.200	184.78	175.409	4.266	23
	CA	39387	2.200	357.681	58.130	2.969	30
	CB	36307	18.38	338.686	39.267	2.951	61
	CD1	13873	19.40	141.572	132.392	5.169	72
	CD2	9527	3.492	139.7599743	132.404	5.100	56
	CE1	13631	40.435	182.764	117.743	3.967	114
	CE2	9421	34.1221	154.10	117.792	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	44273	0.2	818	120.646	10.650	40
VAL	H	99433	-0.41	15.050	8.266	0.672	463
	H1	2	8.025	8.194	8.110	0.120
	HA	61370	-2.83	54.971	4.165	0.619	141
	HB	56880	-27.480	31.75	1.980	0.435	451
	MG1	58611	-27.2	24.20	0.818	0.331	657
	MG2	57621	-27.2	56.56	0.802	0.414	341
	C	63822	1	205.699	175.643	3.209	36
	CA	87585	-17.046	362.057	62.488	3.124	119
	CB	80806	15.597025	331.747	32.688	2.190	166
	CG1	52618	-7.4	321.185	21.522	2.306	100
	CG2	50824	-5.648	320.420	21.341	2.405	98
	N	96552	0.2	529	121.149	6.858	109