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	104945	-0.914	131.25	8.194	0.820	202
	HA	65936	-2.52	17.870	4.243	0.438	1294
	HN	1	8.32	8.32	8.320
	MB	63861	-14.040	5.48	1.353	0.275	1162
	C	67759	0.037	179157	180.392	687.583	1
	CA	92422	17.007	354.698	53.150	2.648	95
	CB	87790	-40.993	318.868	19.028	2.893	216
	N	100767	0.049	766	123.368	5.705	116
ARG	H	68926	0.011	178	8.240	0.991	45
	HA	44861	1.212	12.57	4.287	0.464	550
	HB2	40487	-4.78	27.530	1.789	0.308	526
	HB3	38238	-2.880	27.530	1.760	0.319	551
	HD2	35463	-6.44	5.0	3.108	0.264	698
	HD3	32307	-0.690	44.092	3.094	0.364	391
	HE	11952	1.150	116.661	7.442	2.717	7
	HG2	36088	-1.45	4.2	1.558	0.282	664
	HG3	33462	-1.298	5.47	1.540	0.297	692
	HH11	1006	4.41	11.7	6.932	0.568	22
	HH12	768	4.41	10.727	6.880	0.535	18
	HH21	866	1.233	11.352	6.827	0.643	19
	HH22	712	1.233	60.1410	6.907	2.096	1
	C	42338	0.174	184.96	176.433	3.197	14
	CA	59688	8.369	358.124	56.775	3.186	66
	CB	55337	15.013	329.120	30.669	2.404	155
	CD	31005	18.9350	342.642	43.200	2.798	48
	CG	30780	0.000	328.290	27.250	2.912	58
	CZ	873	43.199	184.497	160.086	7.009	9
	N	64593	0.125	433.808	120.843	4.572	103
	NE	7441	-23.150	149.1080	89.921	13.491	58
	NH1	302	6.450	124.7890	78.903	13.589	6
	NH2	263	66.2	128.470	78.770	13.982	7
ASN	H	56919	0.008	118.641	8.354	1.918	22
	HA	36874	0.896	7.110	4.660	0.359	508
	HB2	34432	-0.827	8.883	2.799	0.335	549
	HB3	33221	-0.948	5.958	2.743	0.357	560
	HD21	25627	0.687	111.320	7.336	0.826	53
	HD22	25300	0.905	111.320	7.144	0.841	117
	C	35670	0.114	187.551	175.219	3.458	21
	CA	50046	2.200	354.022	53.533	3.301	36
	CB	47279	1.9620	342.798	38.712	3.357	52
	CG	2976	0.000	185.503	176.228	8.766	12
	N	53878	0.041	426.314	118.923	5.266	41
	ND2	22183	21.038	1114.29	112.874	12.120	12
ASP	H	82077	-0.35	25.876	8.296	0.581	700
	HA	51747	-3.75	8.66	4.583	0.324	761
	HB2	48010	-5.2	37.4	2.715	0.492	102
	HB3	46049	-1.46	37.2	2.666	0.499	120
	HD2	22	0.968	12.30	5.611	3.198
	C	52445	0.106	184.14	176.367	3.357	27
	CA	72175	5.630	354.531	54.675	2.611	76
	CB	68130	9.7	341.273	40.879	2.428	174
	CG	1146	2.637	188.215	177.363	17.401	14
	N	79207	0.061	428.093	120.716	4.503	124
CYS	H	27455	3.723	12.660	8.374	0.693	164
	HA	21370	-9.858	43.5	4.677	0.944	70
	HB2	20509	-39.82	363.580	3.119	6.068	43
	HB3	19983	-44.2	363.580	3.044	5.502	43
	HG	294	-1.830	10.700	2.080	1.386	6
	C	13270	1.000	187.591	174.748	3.308	10
	CA	20132	30.6688	90.374	57.984	3.493	24
	CB	19142	17.850	111.008	33.477	6.667	21
	N	22246	-147	628	120.338	16.866	82
GLN	H	59809	0.000	122.824	8.243	1.868	23
	HA	37289	0.000	29.948	4.264	0.467	379
	HB2	33667	-1.514	10.461	2.043	0.273	454
	HB3	31956	-1.4980	20.9	2.015	0.320	384
	HE21	23547	-3.41	23.893	7.222	0.499	199
	HE22	23262	0.000	113.695	7.037	0.852	36
	HG2	31305	-1.76	33.5990	2.314	0.329	372
	HG3	28968	-1.395	34.946	2.295	0.353	412
	C	38566	0.069	1755.998	176.329	8.751	16
	CA	53031	1.733	356.830	56.544	2.535	53
	CB	49272	1.843	328.286	29.176	2.409	165
	CD	2979	6.789	190.624	179.338	7.163	7
	CG	28224	0.000	333.032	33.808	2.450	45
	N	57684	0.000	418.059	119.990	4.404	112
	NE2	21237	33.9	412.160	111.874	2.910	70
GLU	H	105981	0.008	123.2260	8.329	0.798	254
	HA	67271	0.433	8.02	4.239	0.409	1240
	HB2	60538	-1.470	4.82	2.018	0.220	872
	HB3	56908	-1.633	8.095	1.995	0.226	824
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	55729	-0.674	4.69	2.265	0.219	935
	HG3	51844	-0.10	4.69	2.246	0.222	836
	C	68755	0.074	184.71	176.844	4.045	45
	CA	93134	1.056	360.826	57.320	3.112	84
	CB	86781	9.08	330.834	29.991	2.965	138
	CD	1210	0.000	198.609	181.216	13.618	8
	CG	50494	6.16	337.230	36.142	2.826	69
	N	102555	0.044	422.043	120.744	4.491	141
GLY	H	103861	-15.3	121.881	8.327	0.811	615
	H1	2	8.373	8.677	8.525	0.215
	HA2	64563	-3.4	8.64	3.959	0.394	1048
	HA3	61274	-3.936	43.9930	3.890	0.432	873
	C	65666	1.000	189.533	173.827	3.546	65
	CA	91872	2.200	344.994	45.367	2.098	187
	N	98718	0.2	791	109.636	6.546	270
HIS	H	29095	-0.3	13.34	8.252	0.722	298
	HA	19367	0.676	11.38	4.615	0.554	241
	HB2	17967	-2.168	45.897	3.153	1.072	132
	HB3	17404	-6.2	38.5	3.096	1.045	140
	HD1	1109	-15	86.5	9.841	8.243	27
	HD2	12536	-25.85	67.8	7.138	3.143	90
	HE1	9833	-26.6	134.811	7.841	2.448	71
	HE2	423	-15	76.4	11.071	7.584	11
	C	17953	1.000	184.204	175.140	4.546	16
	CA	25761	11.40	355.084	56.500	3.264	67
	CB	24102	13.496	329.046	30.312	3.039	72
	CD2	8273	7.19	159.946	119.919	5.487	59
	CE1	6473	8.198	166.282	137.259	5.501	62
	CG	329	18.669	139.83	131.479	8.734	3
	N	27469	0.2	427.146	119.681	5.079	47
	ND1	891	31.026	261.013	191.288	33.329	2
	NE2	805	17.0	257.572	180.659	19.986	21
ILE	H	71391	0.008	11.871	8.256	0.689	381
	HA	45432	-9.0	173.538	4.162	0.973	7
	HB	42561	-2.442	38.700	1.785	0.390	245
	HG12	38495	-10.1	5.56	1.264	0.447	304
	HG13	36995	-10.1	9.71	1.196	0.478	280
	MD	43936	-4.15	13.891	0.674	0.325	699
	MG	40798	-3.919	6.23	0.770	0.302	647
	C	45603	0	187.551	175.836	4.316	32
	CA	63071	20.877	362.184	61.641	3.258	67
	CB	58434	-34.477	339.785	38.553	2.794	101
	CD1	40083	1.358	314.600	13.489	3.304	118
	CG1	34891	8.0	329.288	27.768	3.209	168
	CG2	37160	0.79	317.615	17.599	3.137	125
	N	68826	0.0000	531	121.430	5.860	134
LEU	H	118757	-0.3	119.596	8.217	0.724	405
	H1	1	7.340	7.340	7.340
	HA	75003	0.000	119.411	4.300	0.627	82
	HB2	68602	-1.825	8.02	1.608	0.358	893
	HB3	65733	-1.825	1579.0	1.549	6.164	1
	HG	60139	-2.08	5.965	1.503	0.348	748
	HN	2	7.62	7.76	7.690	0.099
	MD1	70639	-3.42	30.176	0.747	0.327	1123
	MD2	68030	-3.42	24.59	0.729	0.382	667
	C	75861	0.071	189.78	177.018	3.492	32
	CA	104631	1.056	158.320	55.653	2.209	211
	CB	97139	7.439	93.180	42.220	1.987	656
	CD1	62135	0.438	120.700	24.652	2.006	235
	CD2	59384	0.280	116.300	24.132	2.080	184
	CG	53397	0.000	75.280	26.805	1.460	410
	N	114028	0.044	627	121.940	7.343	113
LYS	H	100293	0.002	123.7085	8.191	1.521	34
	HA	65002	-0.118	32.650	4.255	0.451	732
	HB2	58266	-1.416	10.94	1.775	0.263	952
	HB3	54803	-3.038	9.43	1.748	0.278	900
	HD2	46546	-1.6800	119.620	1.608	0.617	38
	HD3	41798	-2.02	29.047	1.597	0.270	603
	HE2	45873	-0.493	42.02	2.911	0.280	538
	HE3	40397	-0.046	7.344	2.904	0.220	853
	HG2	52511	-1.654	8.362	1.364	0.270	1053
	HG3	48456	-1.83	5.575	1.350	0.279	1010
	HZ	5	7.666	7.989	7.826	0.158
	C	61412	0.112	996.253	176.633	5.328	39
	CA	85394	1.155	359.222	56.949	3.058	77
	CB	79482	-26.686	332.988	32.766	2.768	116
	CD	42858	0.834	329.284	28.996	2.527	82
	CE	41261	-0.130	342.334	41.927	2.906	73
	CG	45621	12.109	325.487	24.955	2.986	98
	N	94378	0.041	427.245	121.056	4.750	150
	NZ	362	1.950	177.2	50.540	32.916	3
	QZ	1803	-10.9	10.506	7.347	1.013	47
MET	H	28120	-0.21	177	8.255	1.174	23
	HA	18543	-0.93	313.565	4.409	2.320	1
	HB2	16540	-27.312	33.750	2.025	0.562	93
	HB3	15540	-27.312	12.94	1.996	0.506	119
	HG2	15170	-33.86	32.7	2.381	1.396	49
	HG3	14329	-33.86	31.7	2.356	1.503	49
	ME	11968	-24.86	10.2000	1.786	1.473	89
	C	18674	2.200	185.212	176.205	3.201	7
	CA	26267	25.7283	85.327	56.127	2.269	64
	CB	24180	0.2	332.173	32.953	3.060	57
	CE	10938	0.000	317.645	17.240	4.002	56
	CG	13210	2.30	332.686	32.066	3.095	33
	N	27379	0.000	428.252	120.107	4.858	46
PHE	H	50613	-0.5	12.357	8.332	0.729	325
	HA	32087	1.33	59.70	4.614	0.711	29
	HB2	29809	-0.463	7.979	2.994	0.378	406
	HB3	29039	-0.212	12.72	2.936	0.397	427
	HD1	24752	0.603	12.154	7.039	0.392	246
	HD2	21024	0.603	12.154	7.041	0.404	206
	HE1	21551	-2.838	14.080	7.065	0.443	181
	HE2	18518	0	12.9	7.064	0.438	168
	HZ	15019	-7.14	43.623	6.995	0.700	122
	C	31933	0.088	184.929	175.452	2.909	12
	CA	44287	4.917	363.618	58.108	3.649	42
	CB	41412	2.161	341.700	39.912	3.410	55
	CD1	15035	7.160	148.7280	131.201	5.769	73
	CD2	10609	7.160	140.309	131.344	4.383	36
	CE1	13060	0.000	149.609	130.347	5.715	63
	CE2	9215	7.307	149.609	130.542	4.088	37
	CG	516	7.229	156.3	137.476	10.566	4
	CZ	9700	7.351	165.611	129.034	4.141	35
	N	48282	0.067	422.843	120.393	5.403	70
PRO	H	9	7.808	8.995	8.367	0.388
	H2	5	8.070	9.673	8.756	0.710
	HA	36711	0.636	135.80	4.386	0.769	51
	HB2	33862	-1.501	5.63	2.070	0.368	598
	HB3	32840	-3.48	6.10	1.998	0.380	612
	HD2	31180	-6.56	7.67	3.637	0.440	462
	HD3	30076	-6.56	8.353	3.603	0.460	557
	HG2	30314	-2.35	7.395	1.919	0.340	723
	HG3	28154	-1.520	4.92	1.895	0.350	678
	C	34674	0	183.517	176.662	4.062	31
	CA	48918	0	363.087	63.328	3.395	89
	CB	45403	0	333.586	31.872	2.947	78
	CD	27827	1.155	350.648	50.344	3.066	66
	CG	27778	2.436	327.402	27.266	3.548	44
	N	2906	0.140	430	134.831	21.331	39
SER	H	87353	-15.3	116.95709	8.274	0.695	387
	HA	56113	1.277	58.739	4.474	0.466	524
	HB2	51091	0.61	9.182	3.868	0.275	807
	HB3	47355	0.61	41.7	3.845	0.336	561
	HG	1076	0.13	11.36	5.392	1.180	26
	HN	1	7.91	7.91	7.910
	C	56561	0.000	197.1	174.557	3.622	41
	CA	79022	4.331	361.278	58.679	2.684	88
	CB	73015	-939.2800	365.087	63.724	4.594	180
	N	83658	0.000	416.964	116.291	4.091	296
THR	H	77237	0.02	21.7	8.225	0.632	659
	HA	49112	0.87	7.468	4.448	0.476	294
	HB	44755	0.087	71.587	4.169	0.631	93
	HG1	1846	-1.783	11.01	5.155	1.442	30
	MG	44803	-12.1	16.3	1.139	0.273	579
	C	48734	4.780	185.918	174.461	3.898	38
	CA	67939	0.971	92.659	62.200	2.722	128
	CB	62742	-939.2800	629.206	69.601	5.218	170
	CG2	38573	7.177	175.6	21.591	1.848	127
	N	74048	0.0	402	115.364	6.087	81
TRP	H	16675	3.421	17.315	8.262	0.783	111
	HA	10809	2.043	172.573	4.689	1.700	2
	HB2	10168	0.42	5.35	3.177	0.347	152
	HB3	9879	-0.3776	7.972	3.117	0.371	153
	HD1	8992	1.880	10.75	7.128	0.361	143
	HE1	10204	-1.279	131.711	10.100	1.383	49
	HE3	7789	1.85	12.233	7.303	0.514	139
	HH2	7735	2.84	10.900	6.957	0.447	126
	HZ2	8405	2.63	10.81	7.269	0.404	124
	HZ3	7508	0.76	8.898	6.854	0.463	97
	C	10082	2.500	184.30	176.029	5.598	12
	CA	14099	2.966	362.099	57.737	4.512	14
	CB	13013	1.6	328.795	30.040	4.475	23
	CD1	5771	30.236	183.141	126.350	4.303	24
	CD2	199	1.578	155.174	126.678	14.721	3
	CE2	274	56.4176	177.710	137.337	9.350	6
	CE3	4825	-10.872	174.807	120.214	5.322	29
	CG	284	4.174	129.700	110.290	8.731	4
	CH2	5101	-6.333	160.818	123.567	4.814	22
	CZ2	5499	7.107	159.041	114.074	4.425	32
	CZ3	4850	-8.702	161.540	121.182	4.481	22
	N	15371	6.712	423.160	121.609	5.745	15
	NE1	8390	0.53	435.960	129.277	5.998	36
TYR	H	43527	0.02	12.34	8.284	0.735	221
	HA	27495	0.442	7.160	4.608	0.558	229
	HB2	25506	-21.230	23.28	2.899	0.457	217
	HB3	24862	-21.230	23.28	2.835	0.474	264
	HD1	21875	0.190	10.5	6.921	0.366	261
	HD2	18762	0.5522	10.499	6.918	0.370	220
	HE1	20721	0.08	11.8	6.691	0.302	186
	HE2	17881	0.43	11.7	6.691	0.312	161
	HH	496	-0.788	31	9.052	2.092	5
	C	26718	2.200	184.78	175.404	4.374	23
	CA	37066	2.200	357.681	58.135	3.003	28
	CB	34320	18.38	338.686	39.271	2.991	57
	CD1	13514	19.40	141.572	132.386	5.226	70
	CD2	9269	3.492	139.644	132.399	5.155	52
	CE1	13262	40.435	182.764	117.737	4.018	113
	CE2	9150	34.1221	154.10	117.787	3.210	73
	CG	475	7.113	175.115	128.269	12.461	7
	CZ	345	6.839	165.718	155.857	12.555	3
	N	40932	0.2	818	120.669	11.003	38
VAL	H	93731	-0.41	15.050	8.266	0.674	443
	H1	1	8.025	8.025	8.025
	HA	59609	-2.83	54.971	4.165	0.622	133
	HB	55337	-27.480	31.75	1.981	0.438	435
	MG1	56428	-27.2	24.20	0.819	0.330	639
	MG2	55530	-27.2	56.56	0.803	0.418	313
	C	60596	1	205.699	175.649	3.264	36
	CA	83078	-17.046	362.057	62.499	3.145	112
	CB	76841	15.597025	331.747	32.694	2.212	162
	CG1	50476	-7.4	321.185	21.530	2.335	94
	CG2	48816	-5.648	320.420	21.346	2.431	96
	N	90851	0.2	529	121.138	6.973	100