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	106941	-0.914	131.25	8.195	0.892	135
	HA	66507	-2.52	17.870	4.243	0.439	1298
	HN	1	8.32	8.32	8.320
	MB	64460	-14.040	5.48	1.353	0.275	1173
	C	69233	0.037	187.2	177.746	3.506	44
	CA	94316	17.007	354.698	53.145	2.635	95
	CB	89556	-40.993	318.868	19.028	2.874	218
	N	102775	0.049	766	123.378	5.705	123
ARG	H	70220	0.011	178	8.240	0.985	48
	HA	45320	1.212	12.57	4.287	0.464	557
	HB2	40894	-4.78	27.530	1.789	0.307	534
	HB3	38620	-2.880	27.530	1.760	0.318	558
	HD2	35800	-6.44	5.0	3.108	0.263	711
	HD3	32595	-0.690	44.092	3.094	0.362	394
	HE	12058	1.150	116.661	7.440	2.706	7
	HG2	36443	-1.45	4.2	1.558	0.282	674
	HG3	33774	-1.298	5.47	1.540	0.297	704
	HH11	1009	4.41	11.7	6.933	0.567	22
	HH12	772	4.41	10.727	6.881	0.533	18
	HH21	866	1.233	11.352	6.827	0.643	19
	HH22	712	1.233	60.1410	6.907	2.096	1
	C	43279	0.174	184.96	176.429	3.173	14
	CA	60909	8.369	358.124	56.767	3.169	66
	CB	56438	15.013	329.120	30.670	2.395	159
	CD	31285	18.9350	342.642	43.199	2.786	48
	CG	31087	0.000	328.290	27.248	2.900	58
	CZ	883	43.199	184.497	160.079	6.972	9
	N	65847	0.125	433.808	120.857	4.566	113
	NE	7466	-23.150	149.1080	89.918	13.490	60
	NH1	304	6.450	124.7890	78.866	13.552	6
	NH2	263	66.2	128.470	78.770	13.982	7
ASN	H	58175	0.008	118.641	8.354	1.898	31
	HA	37256	0.896	7.110	4.659	0.360	517
	HB2	34775	-0.827	8.883	2.799	0.334	555
	HB3	33549	-0.948	5.958	2.743	0.357	563
	HD21	25823	0.687	111.320	7.335	0.823	53
	HD22	25492	0.905	111.320	7.145	0.839	117
	C	36568	0.114	187.551	175.217	3.425	21
	CA	51247	2.200	354.022	53.529	3.273	37
	CB	48355	1.9620	342.798	38.710	3.330	54
	CG	3018	0.000	185.503	176.235	8.706	12
	N	55145	0.041	426.314	118.933	5.250	43
	ND2	22334	21.038	1114.29	112.874	12.080	12
ASP	H	83562	-0.35	25.876	8.296	0.580	711
	HA	52257	-3.75	8.66	4.582	0.323	770
	HB2	48455	-5.2	37.4	2.716	0.490	104
	HB3	46461	-1.46	37.2	2.666	0.497	122
	HD2	22	0.968	12.30	5.611	3.198
	C	53491	0.106	184.14	176.362	3.402	28
	CA	73581	5.630	354.531	54.672	2.601	81
	CB	69433	9.7	341.273	40.879	2.417	181
	CG	1158	2.637	188.215	177.398	17.314	14
	N	80651	0.061	428.093	120.720	4.487	127
CYS	H	27882	3.723	12.660	8.373	0.692	169
	HA	21602	-9.858	43.5	4.677	0.940	73
	HB2	20734	-39.82	363.580	3.117	6.035	44
	HB3	20184	-44.2	363.580	3.042	5.475	43
	HG	294	-1.830	10.700	2.080	1.386	6
	C	13495	1.000	187.591	174.744	3.291	10
	CA	20488	30.6688	90.374	57.990	3.494	24
	CB	19457	17.850	111.008	33.460	6.663	21
	N	22614	-147	628	120.335	16.737	82
GLN	H	61554	0.000	122.824	8.244	1.842	23
	HA	37657	0.000	29.948	4.264	0.467	381
	HB2	33977	-1.514	10.461	2.043	0.273	455
	HB3	32261	-1.4980	20.9	2.015	0.319	385
	HE21	23738	-3.41	23.893	7.222	0.498	199
	HE22	23441	0.000	113.695	7.039	0.850	36
	HG2	31592	-1.76	33.5990	2.314	0.328	376
	HG3	29234	-1.395	34.946	2.295	0.352	417
	C	39410	0.069	1755.998	176.322	8.660	16
	CA	54163	1.733	356.830	56.537	2.525	54
	CB	50327	1.843	328.286	29.174	2.396	168
	CD	3007	6.789	190.624	179.339	7.130	7
	CG	28502	0.000	333.032	33.807	2.441	45
	N	59395	0.000	418.059	120.016	4.367	117
	NE2	21361	33.9	412.160	111.878	2.907	71
GLU	H	107704	0.008	123.2260	8.330	0.795	258
	HA	67910	0.433	8.02	4.239	0.409	1250
	HB2	61092	-1.470	4.82	2.018	0.220	876
	HB3	57423	-1.633	8.095	1.995	0.226	827
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	56181	-0.674	4.69	2.265	0.219	939
	HG3	52232	-0.10	4.69	2.246	0.222	837
	C	70044	0.074	184.71	176.839	4.015	46
	CA	94816	1.056	360.826	57.313	3.096	85
	CB	88337	9.08	330.834	29.991	2.946	139
	CD	1226	0.000	198.609	181.239	13.531	8
	CG	50923	6.16	337.230	36.141	2.817	70
	N	104252	0.044	422.043	120.753	4.474	144
GLY	H	106367	-15.3	121.881	8.327	0.864	477
	H1	2	8.373	8.677	8.525	0.215
	HA2	65275	-3.4	8.64	3.958	0.397	1062
	HA3	61858	-3.936	43.9930	3.890	0.431	881
	C	67294	1.000	189.533	173.832	3.517	66
	CA	93975	2.200	344.994	45.367	2.087	191
	N	101225	0.2	791	109.644	6.514	291
HIS	H	29632	-0.3	177.991	8.258	1.221	40
	HA	19539	0.676	11.38	4.614	0.553	243
	HB2	18125	-2.168	45.897	3.153	1.068	132
	HB3	17558	-6.2	38.5	3.096	1.041	140
	HD1	1119	-15	86.5	9.821	8.209	29
	HD2	12612	-25.85	67.8	7.137	3.134	90
	HE1	9877	-26.6	134.811	7.842	2.442	77
	HE2	423	-15	76.4	11.071	7.584	11
	C	18324	1.000	184.204	175.135	4.507	16
	CA	26306	11.40	355.084	56.494	3.244	67
	CB	24579	13.496	329.046	30.314	3.023	80
	CD2	8322	7.19	159.946	119.924	5.477	59
	CE1	6500	8.198	166.282	137.259	5.491	62
	CG	331	18.669	139.83	131.472	8.708	3
	N	28005	0.2	427.146	119.685	5.058	47
	ND1	906	31.026	261.013	190.491	34.104	2
	NE2	808	17.0	257.572	180.617	19.962	21
ILE	H	72507	0.008	11.871	8.256	0.688	386
	HA	45811	-9.0	173.538	4.162	0.970	7
	HB	42898	-2.442	38.700	1.785	0.389	248
	HG12	38795	-10.1	5.56	1.264	0.446	305
	HG13	37272	-10.1	9.71	1.196	0.478	281
	MD	44377	-4.15	13.891	0.674	0.325	705
	MG	41120	-3.919	6.23	0.770	0.301	660
	C	46452	0	187.551	175.839	4.284	32
	CA	64221	20.877	362.184	61.639	3.249	68
	CB	59467	-34.477	339.785	38.552	2.783	111
	CD1	40535	1.358	314.600	13.487	3.290	118
	CG1	35205	8.0	329.288	27.764	3.201	174
	CG2	37486	0.79	317.615	17.598	3.125	129
	N	69956	0.0000	531	121.440	5.895	138
LEU	H	120866	-0.3	119.596	8.217	0.721	418
	H1	1	7.340	7.340	7.340
	HA	75720	0.000	119.411	4.300	0.625	83
	HB2	69214	-1.825	8.02	1.608	0.358	898
	HB3	66293	-1.825	1579.0	1.549	6.138	1
	HG	60634	-2.08	5.965	1.503	0.348	755
	HN	2	7.62	7.76	7.690	0.099
	MD1	71349	-3.42	30.176	0.747	0.326	1139
	MD2	68721	-3.42	24.59	0.729	0.381	676
	C	77384	0.071	189.78	177.016	3.467	32
	CA	106748	1.056	158.320	55.650	2.207	214
	CB	99054	7.439	93.180	42.215	1.983	679
	CD1	62751	0.438	120.700	24.651	2.003	241
	CD2	59965	0.280	116.300	24.131	2.077	185
	CG	53852	0.000	75.280	26.804	1.458	414
	N	116108	0.044	627	121.953	7.339	124
LYS	H	101894	0.002	123.7085	8.191	1.511	35
	HA	65605	-0.118	33.308	4.256	0.464	625
	HB2	58765	-1.416	10.94	1.775	0.263	957
	HB3	55226	-3.038	9.43	1.748	0.278	913
	HD2	46962	-1.6800	119.620	1.608	0.615	40
	HD3	42116	-2.02	29.047	1.597	0.270	610
	HE2	46274	-0.493	42.02	2.912	0.280	544
	HE3	40715	-0.046	7.344	2.904	0.220	862
	HG2	52956	-1.654	8.362	1.364	0.270	1063
	HG3	48850	-1.83	5.575	1.349	0.279	1018
	HZ	5	7.666	7.989	7.826	0.158
	C	62502	0.112	996.253	176.630	5.287	39
	CA	86897	1.155	359.222	56.943	3.046	79
	CB	80817	-26.686	332.988	32.766	2.756	117
	CD	43211	0.834	329.284	28.995	2.519	83
	CE	41575	-0.130	342.334	41.927	2.896	73
	CG	46000	12.109	325.487	24.953	2.975	98
	N	95928	0.041	427.245	121.062	4.741	155
	NZ	365	1.950	177.2	50.508	32.825	3
	QZ	1831	-10.9	10.506	7.348	1.005	47
MET	H	28662	-0.21	177	8.257	1.165	23
	HA	18701	-0.93	313.565	4.410	2.311	1
	HB2	16672	-27.312	33.750	2.026	0.561	93
	HB3	15655	-27.312	12.94	1.996	0.505	120
	HG2	15274	-33.86	32.7	2.382	1.391	49
	HG3	14425	-33.86	31.7	2.356	1.499	49
	ME	12048	-24.86	10.2000	1.787	1.469	89
	C	19113	2.200	185.212	176.201	3.177	7
	CA	26835	25.7283	85.327	56.120	2.268	64
	CB	24688	0.2	332.173	32.950	3.043	58
	CE	11006	0.000	317.645	17.238	3.991	56
	CG	13318	2.30	332.686	32.064	3.087	33
	N	27933	0.000	428.252	120.132	4.947	48
PHE	H	51548	-0.5	12.357	8.329	0.729	331
	HA	32393	1.33	59.70	4.613	0.710	30
	HB2	30091	-0.463	7.979	2.994	0.378	406
	HB3	29318	-0.212	12.72	2.936	0.396	432
	HD1	24938	0.603	12.154	7.039	0.392	247
	HD2	21181	0.603	12.154	7.041	0.404	206
	HE1	21700	-2.838	14.080	7.065	0.442	182
	HE2	18654	0	12.9	7.064	0.437	169
	HZ	15116	-7.14	43.623	6.995	0.698	122
	C	32592	0.088	184.929	175.449	2.894	13
	CA	45173	4.917	363.618	58.104	3.629	43
	CB	42181	2.161	341.700	39.909	3.389	56
	CD1	15134	7.160	148.7280	131.205	5.751	73
	CD2	10669	7.160	140.309	131.347	4.372	36
	CE1	13132	0.000	149.609	130.346	5.724	64
	CE2	9258	7.307	149.609	130.545	4.079	37
	CG	525	7.229	156.3	137.466	10.479	4
	CZ	9749	7.351	165.611	129.036	4.132	35
	N	49195	0.067	422.843	120.392	5.462	75
PRO	H	16	7.264	9.521	8.543	0.592
	H2	5	8.070	9.673	8.756	0.710
	HA	37175	0.636	135.80	4.385	0.766	51
	HB2	34290	-1.501	5.63	2.069	0.369	611
	HB3	33257	-3.48	6.10	1.997	0.381	619
	HD2	31523	-6.56	7.67	3.636	0.439	464
	HD3	30410	-6.56	8.353	3.603	0.459	563
	HG2	30664	-2.35	7.395	1.918	0.339	739
	HG3	28470	-1.520	4.92	1.895	0.349	684
	C	35598	0	183.517	176.665	4.016	31
	CA	50080	0	363.087	63.326	3.369	95
	CB	46471	0	333.586	31.876	2.924	81
	CD	28080	1.155	350.648	50.344	3.053	66
	CG	28047	2.436	327.402	27.265	3.533	44
	N	3017	0.140	430	134.816	20.973	39
SER	H	89877	-15.3	116.95709	8.274	0.689	399
	HA	56664	1.277	58.739	4.474	0.465	535
	HB2	51576	0.61	9.182	3.868	0.275	808
	HB3	47797	0.61	41.7	3.845	0.335	564
	HG	1087	0.13	11.36	5.386	1.176	26
	HN	1	7.91	7.91	7.910
	C	57896	0.000	197.1	174.557	3.589	41
	CA	80865	4.331	656.505	58.681	3.396	63
	CB	74672	-939.2800	365.087	63.724	4.551	184
	N	86155	0.000	416.964	116.304	4.100	295
THR	H	78857	0.02	21.7	8.226	0.631	685
	HA	49538	0.87	7.468	4.448	0.476	296
	HB	45123	0.087	71.587	4.169	0.629	94
	HG1	1865	-1.783	11.01	5.146	1.450	28
	MG	45168	-12.1	16.3	1.139	0.272	594
	C	49766	4.780	185.918	174.461	3.865	38
	CA	69397	0.971	92.659	62.198	2.717	132
	CB	64008	-939.2800	629.206	69.603	5.173	171
	CG2	38946	7.177	175.6	21.591	1.842	127
	N	75680	0.0	402	115.373	6.087	85
TRP	H	17005	3.421	17.315	8.263	0.782	111
	HA	10939	2.043	172.573	4.688	1.691	2
	HB2	10290	0.42	5.35	3.177	0.346	157
	HB3	9996	-0.3776	7.972	3.118	0.371	156
	HD1	9080	1.880	10.75	7.128	0.360	145
	HE1	10336	-1.279	131.711	10.099	1.376	50
	HE3	7860	1.85	12.233	7.303	0.512	139
	HH2	7811	2.84	10.900	6.958	0.446	131
	HZ2	8486	2.63	10.81	7.269	0.403	124
	HZ3	7577	0.76	8.898	6.856	0.462	97
	C	10283	2.500	184.30	176.038	5.549	12
	CA	14405	2.966	362.099	57.746	4.479	14
	CB	13260	1.6	328.795	30.037	4.443	23
	CD1	5811	30.236	183.141	126.352	4.291	24
	CD2	199	1.578	155.174	126.678	14.721	3
	CE2	274	56.4176	177.710	137.337	9.350	6
	CE3	4850	-10.872	174.807	120.211	5.327	30
	CG	286	4.174	129.700	110.286	8.701	4
	CH2	5136	-6.333	160.818	123.561	4.875	23
	CZ2	5538	7.107	159.041	114.071	4.429	33
	CZ3	4879	-8.702	161.540	121.173	4.554	23
	N	15678	6.712	423.160	121.640	5.896	20
	NE1	8480	0.53	435.960	129.275	5.970	37
TYR	H	44767	0.02	12.34	8.283	0.731	230
	HA	27815	0.442	7.160	4.608	0.558	231
	HB2	25806	-21.230	23.28	2.899	0.456	221
	HB3	25157	-21.230	23.28	2.835	0.474	268
	HD1	22100	0.190	10.5	6.921	0.365	265
	HD2	18962	0.5522	10.499	6.918	0.369	227
	HE1	20926	0.08	11.8	6.691	0.301	188
	HE2	18069	0.43	11.7	6.691	0.311	162
	HH	498	-0.788	31	9.053	2.089	5
	C	27311	2.200	184.78	175.406	4.336	23
	CA	37889	2.200	357.681	58.130	2.990	29
	CB	35016	18.38	338.686	39.273	2.977	58
	CD1	13648	19.40	141.572	132.392	5.201	70
	CD2	9370	3.492	139.644	132.405	5.128	54
	CE1	13381	40.435	182.764	117.740	4.002	113
	CE2	9240	34.1221	154.10	117.788	3.195	73
	CG	480	7.113	175.115	128.267	12.396	7
	CZ	351	6.839	165.718	155.886	12.449	3
	N	42130	0.2	818	120.672	10.867	39
VAL	H	95250	-0.41	15.050	8.266	0.673	447
	H1	1	8.025	8.025	8.025
	HA	60106	-2.83	54.971	4.165	0.621	135
	HB	55787	-27.480	31.75	1.981	0.437	439
	MG1	56907	-27.2	24.20	0.819	0.330	647
	MG2	56000	-27.2	56.56	0.802	0.417	319
	C	61574	1	205.699	175.646	3.247	36
	CA	84566	-17.046	362.057	62.496	3.139	116
	CB	78136	15.597025	331.747	32.692	2.206	164
	CG1	50926	-7.4	321.185	21.528	2.328	94
	CG2	49253	-5.648	320.420	21.344	2.425	96
	N	92371	0.2	529	121.144	6.956	106