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	105915	-0.914	131.25	8.195	0.895	133
	HA	66222	-2.52	17.870	4.243	0.439	1293
	HN	1	8.32	8.32	8.320
	MB	64179	-14.040	5.48	1.353	0.275	1169
	C	68512	0.037	187.2	177.745	3.519	44
	CA	93351	17.007	354.698	53.145	2.641	95
	CB	88628	-40.993	318.868	19.030	2.883	217
	N	101720	0.049	766	123.375	5.698	118
ARG	H	69522	0.011	178	8.241	0.989	47
	HA	45088	1.212	12.57	4.287	0.465	544
	HB2	40697	-4.78	27.530	1.789	0.307	532
	HB3	38434	-2.880	27.530	1.760	0.318	555
	HD2	35627	-6.44	5.0	3.108	0.264	703
	HD3	32447	-0.690	44.092	3.094	0.363	393
	HE	11989	1.150	116.661	7.441	2.713	7
	HG2	36260	-1.45	4.2	1.558	0.282	668
	HG3	33610	-1.298	5.47	1.541	0.297	694
	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	42778	0.174	184.96	176.428	3.185	14
	CA	60225	8.369	358.124	56.771	3.177	66
	CB	55796	15.013	329.120	30.671	2.399	157
	CD	31132	18.9350	342.642	43.200	2.793	48
	CG	30927	0.000	328.290	27.248	2.907	58
	CZ	880	43.199	184.497	160.085	6.983	9
	N	65156	0.125	433.808	120.849	4.567	108
	NE	7450	-23.150	149.1080	89.928	13.503	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	57459	0.008	118.641	8.354	1.909	26
	HA	37037	0.896	7.110	4.659	0.360	515
	HB2	34583	-0.827	8.883	2.799	0.334	553
	HB3	33363	-0.948	5.958	2.743	0.357	562
	HD21	25687	0.687	111.320	7.335	0.825	53
	HD22	25359	0.905	111.320	7.144	0.840	117
	C	36105	0.114	187.551	175.218	3.441	21
	CA	50604	2.200	354.022	53.530	3.287	37
	CB	47736	1.9620	342.798	38.712	3.345	54
	CG	3001	0.000	185.503	176.232	8.730	12
	N	54424	0.041	426.314	118.928	5.253	41
	ND2	22239	21.038	1114.29	112.875	12.105	12
ASP	H	82757	-0.35	25.876	8.296	0.581	700
	HA	51982	-3.75	8.66	4.583	0.324	762
	HB2	48225	-5.2	37.4	2.716	0.491	104
	HB3	46256	-1.46	37.2	2.666	0.498	122
	HD2	22	0.968	12.30	5.611	3.198
	C	52982	0.106	184.14	176.362	3.414	28
	CA	72829	5.630	354.531	54.673	2.605	78
	CB	68701	9.7	341.273	40.881	2.423	180
	CG	1153	2.637	188.215	177.378	17.349	14
	N	79875	0.061	428.093	120.721	4.497	126
CYS	H	27633	3.723	12.660	8.374	0.693	165
	HA	21468	-9.858	43.5	4.677	0.942	73
	HB2	20606	-39.82	363.580	3.118	6.054	43
	HB3	20073	-44.2	363.580	3.043	5.490	43
	HG	294	-1.830	10.700	2.080	1.386	6
	C	13395	1.000	187.591	174.741	3.299	10
	CA	20289	30.6688	90.374	57.976	3.492	24
	CB	19285	17.850	111.008	33.482	6.665	21
	N	22398	-147	628	120.343	16.813	82
GLN	H	60329	0.000	122.824	8.243	1.860	23
	HA	37461	0.000	29.948	4.264	0.467	380
	HB2	33817	-1.514	10.461	2.043	0.273	455
	HB3	32103	-1.4980	20.9	2.015	0.320	384
	HE21	23617	-3.41	23.893	7.222	0.498	199
	HE22	23324	0.000	113.695	7.038	0.851	36
	HG2	31433	-1.76	33.5990	2.314	0.329	373
	HG3	29083	-1.395	34.946	2.295	0.353	412
	C	38978	0.069	1755.998	176.324	8.706	16
	CA	53523	1.733	356.830	56.539	2.530	53
	CB	49720	1.843	328.286	29.178	2.403	168
	CD	2991	6.789	190.624	179.338	7.149	7
	CG	28345	0.000	333.032	33.807	2.446	45
	N	58182	0.000	418.059	120.000	4.397	115
	NE2	21281	33.9	412.160	111.875	2.909	71
GLU	H	106769	0.008	123.2260	8.330	0.797	254
	HA	67597	0.433	8.02	4.239	0.409	1246
	HB2	60837	-1.470	4.82	2.018	0.220	872
	HB3	57187	-1.633	8.095	1.995	0.226	826
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	55955	-0.674	4.69	2.265	0.219	936
	HG3	52047	-0.10	4.69	2.246	0.222	837
	C	69364	0.074	184.71	176.841	4.031	45
	CA	93878	1.056	360.826	57.317	3.104	84
	CB	87446	9.08	330.834	29.993	2.957	139
	CD	1215	0.000	198.609	181.223	13.591	8
	CG	50681	6.16	337.230	36.142	2.822	70
	N	103315	0.044	422.043	120.749	4.484	141
GLY	H	104838	-15.3	121.881	8.327	0.867	463
	H1	2	8.373	8.677	8.525	0.215
	HA2	64898	-3.4	8.64	3.958	0.397	1049
	HA3	61582	-3.936	43.9930	3.890	0.431	877
	C	66415	1.000	189.533	173.828	3.531	65
	CA	92821	2.200	344.994	45.367	2.091	191
	N	99640	0.2	791	109.638	6.533	278
HIS	H	29361	-0.3	177.991	8.258	1.225	40
	HA	19446	0.676	11.38	4.615	0.553	244
	HB2	18045	-2.168	45.897	3.153	1.070	132
	HB3	17480	-6.2	38.5	3.096	1.043	140
	HD1	1112	-15	86.5	9.835	8.233	27
	HD2	12557	-25.85	67.8	7.137	3.140	90
	HE1	9840	-26.6	134.811	7.841	2.447	71
	HE2	423	-15	76.4	11.071	7.584	11
	C	18176	1.000	184.204	175.135	4.522	16
	CA	26033	11.40	355.084	56.493	3.253	67
	CB	24330	13.496	329.046	30.315	3.033	77
	CD2	8293	7.19	159.946	119.918	5.482	59
	CE1	6483	8.198	166.282	137.258	5.498	62
	CG	329	18.669	139.83	131.479	8.734	3
	N	27743	0.2	427.146	119.684	5.069	47
	ND1	895	31.026	261.013	190.990	33.552	2
	NE2	805	17.0	257.572	180.659	19.986	21
ILE	H	71855	0.008	11.871	8.256	0.688	385
	HA	45602	-9.0	173.538	4.162	0.972	7
	HB	42724	-2.442	38.700	1.785	0.389	247
	HG12	38639	-10.1	5.56	1.264	0.446	305
	HG13	37129	-10.1	9.71	1.196	0.478	281
	MD	44148	-4.15	13.891	0.674	0.325	703
	MG	40944	-3.919	6.23	0.770	0.301	657
	C	45942	0	187.551	175.835	4.302	32
	CA	63504	20.877	362.184	61.638	3.253	67
	CB	58803	-34.477	339.785	38.554	2.789	103
	CD1	40283	1.358	314.600	13.488	3.298	118
	CG1	35013	8.0	329.288	27.766	3.205	169
	CG2	37289	0.79	317.615	17.598	3.133	126
	N	69270	0.0000	531	121.435	5.850	134
LEU	H	119652	-0.3	119.596	8.218	0.722	407
	H1	1	7.340	7.340	7.340
	HA	75337	0.000	119.411	4.300	0.626	83
	HB2	68911	-1.825	8.02	1.608	0.358	895
	HB3	66010	-1.825	1579.0	1.549	6.151	1
	HG	60369	-2.08	5.965	1.503	0.348	751
	HN	2	7.62	7.76	7.690	0.099
	MD1	70967	-3.42	30.176	0.747	0.327	1129
	MD2	68351	-3.42	24.59	0.729	0.382	668
	C	76545	0.071	189.78	177.015	3.480	32
	CA	105458	1.056	158.320	55.650	2.208	213
	CB	97886	7.439	93.180	42.220	1.985	673
	CD1	62415	0.438	120.700	24.652	2.005	237
	CD2	59657	0.280	116.300	24.132	2.079	184
	CG	53589	0.000	75.280	26.805	1.459	412
	N	114885	0.044	627	121.946	7.323	113
LYS	H	101026	0.002	123.7085	8.191	1.516	35
	HA	65274	-0.118	33.308	4.256	0.465	613
	HB2	58510	-1.416	10.94	1.775	0.263	955
	HB3	55000	-3.038	9.43	1.748	0.278	904
	HD2	46727	-1.6800	119.620	1.608	0.616	40
	HD3	41934	-2.02	29.047	1.597	0.270	608
	HE2	46048	-0.493	42.02	2.911	0.281	534
	HE3	40523	-0.046	7.344	2.904	0.220	859
	HG2	52712	-1.654	8.362	1.364	0.271	1051
	HG3	48627	-1.83	5.575	1.349	0.279	1013
	HZ	5	7.666	7.989	7.826	0.158
	C	61975	0.112	996.253	176.631	5.306	39
	CA	86088	1.155	359.222	56.946	3.052	78
	CB	80068	-26.686	332.988	32.768	2.761	116
	CD	43026	0.834	329.284	28.995	2.523	82
	CE	41411	-0.130	342.334	41.927	2.901	73
	CG	45801	12.109	325.487	24.954	2.981	98
	N	95100	0.041	427.245	121.063	4.744	151
	NZ	362	1.950	177.2	50.540	32.916	3
	QZ	1815	-10.9	10.506	7.348	1.010	47
MET	H	28341	-0.21	177	8.256	1.170	23
	HA	18617	-0.93	313.565	4.409	2.316	1
	HB2	16603	-27.312	33.750	2.025	0.562	93
	HB3	15599	-27.312	12.94	1.996	0.505	120
	HG2	15219	-33.86	32.7	2.382	1.394	49
	HG3	14373	-33.86	31.7	2.356	1.501	49
	ME	12022	-24.86	10.2000	1.787	1.470	89
	C	18859	2.200	185.212	176.202	3.190	7
	CA	26484	25.7283	85.327	56.122	2.266	64
	CB	24371	0.2	332.173	32.954	3.054	57
	CE	10988	0.000	317.645	17.238	3.994	56
	CG	13258	2.30	332.686	32.065	3.091	33
	N	27600	0.000	428.252	120.115	4.848	46
PHE	H	51036	-0.5	12.357	8.331	0.730	328
	HA	32213	1.33	59.70	4.614	0.710	29
	HB2	29927	-0.463	7.979	2.994	0.378	406
	HB3	29156	-0.212	12.72	2.936	0.397	429
	HD1	24794	0.603	12.154	7.039	0.392	246
	HD2	21055	0.603	12.154	7.041	0.404	206
	HE1	21580	-2.838	14.080	7.065	0.443	181
	HE2	18544	0	12.9	7.064	0.438	168
	HZ	15034	-7.14	43.623	6.995	0.699	122
	C	32286	0.088	184.929	175.450	2.898	13
	CA	44701	4.917	363.618	58.104	3.638	42
	CB	41761	2.161	341.700	39.912	3.399	56
	CD1	15063	7.160	148.7280	131.202	5.764	73
	CD2	10628	7.160	140.309	131.345	4.379	36
	CE1	13080	0.000	149.609	130.348	5.711	63
	CE2	9229	7.307	149.609	130.543	4.085	37
	CG	518	7.229	156.3	137.481	10.546	4
	CZ	9709	7.351	165.611	129.034	4.140	35
	N	48704	0.067	422.843	120.392	5.393	71
PRO	H	16	7.264	9.521	8.543	0.592
	H2	5	8.070	9.673	8.756	0.710
	HA	36972	0.636	135.80	4.386	0.768	51
	HB2	34111	-1.501	5.63	2.069	0.369	609
	HB3	33081	-3.48	6.10	1.998	0.380	614
	HD2	31360	-6.56	7.67	3.637	0.439	462
	HD3	30251	-6.56	8.353	3.603	0.459	560
	HG2	30499	-2.35	7.395	1.919	0.339	734
	HG3	28331	-1.520	4.92	1.895	0.349	681
	C	35172	0	183.517	176.659	4.036	31
	CA	49516	0	363.087	63.326	3.383	93
	CB	45937	0	333.586	31.874	2.937	80
	CD	27952	1.155	350.648	50.344	3.059	66
	CG	27910	2.436	327.402	27.266	3.541	44
	N	2995	0.140	430	134.842	21.039	39
SER	H	88334	-15.3	116.95709	8.274	0.693	388
	HA	56398	1.277	58.739	4.474	0.466	525
	HB2	51367	0.61	9.182	3.868	0.275	808
	HB3	47608	0.61	41.7	3.845	0.335	564
	HG	1085	0.13	11.36	5.387	1.176	26
	HN	1	7.91	7.91	7.910
	C	57295	0.000	197.1	174.554	3.603	41
	CA	79976	4.331	656.505	58.681	3.409	63
	CB	73847	-939.2800	365.087	63.725	4.573	183
	N	84600	0.000	416.964	116.294	4.081	303
THR	H	77960	0.02	21.7	8.226	0.631	678
	HA	49333	0.87	7.468	4.448	0.476	295
	HB	44946	0.087	71.587	4.169	0.630	93
	HG1	1857	-1.783	11.01	5.149	1.447	29
	MG	44982	-12.1	16.3	1.139	0.272	592
	C	49254	4.780	185.918	174.458	3.881	38
	CA	68640	0.971	92.659	62.196	2.717	131
	CB	63290	-939.2800	629.206	69.604	5.197	170
	CG2	38754	7.177	175.6	21.591	1.845	127
	N	74765	0.0	402	115.368	6.075	82
TRP	H	16856	3.421	17.315	8.263	0.782	111
	HA	10879	2.043	172.573	4.689	1.695	2
	HB2	10233	0.42	5.35	3.177	0.346	155
	HB3	9939	-0.3776	7.972	3.118	0.371	154
	HD1	9031	1.880	10.75	7.128	0.361	143
	HE1	10257	-1.279	131.711	10.099	1.380	49
	HE3	7823	1.85	12.233	7.302	0.513	139
	HH2	7770	2.84	10.900	6.958	0.446	130
	HZ2	8442	2.63	10.81	7.269	0.403	124
	HZ3	7542	0.76	8.898	6.855	0.463	97
	C	10192	2.500	184.30	176.031	5.570	12
	CA	14259	2.966	362.099	57.736	4.493	14
	CB	13124	1.6	328.795	30.042	4.460	23
	CD1	5786	30.236	183.141	126.351	4.298	24
	CD2	199	1.578	155.174	126.678	14.721	3
	CE2	274	56.4176	177.710	137.337	9.350	6
	CE3	4836	-10.872	174.807	120.215	5.317	29
	CG	284	4.174	129.700	110.290	8.731	4
	CH2	5114	-6.333	160.818	123.569	4.808	22
	CZ2	5513	7.107	159.041	114.076	4.419	32
	CZ3	4862	-8.702	161.540	121.185	4.476	22
	N	15529	6.712	423.160	121.613	5.732	15
	NE1	8419	0.53	435.960	129.275	5.990	36
TYR	H	43959	0.02	12.34	8.285	0.735	221
	HA	27646	0.442	7.160	4.608	0.558	230
	HB2	25643	-21.230	23.28	2.898	0.457	218
	HB3	24995	-21.230	23.28	2.835	0.474	266
	HD1	21949	0.190	10.5	6.922	0.366	259
	HD2	18829	0.5522	10.499	6.918	0.369	226
	HE1	20790	0.08	11.8	6.691	0.302	186
	HE2	17945	0.43	11.7	6.691	0.312	161
	HH	497	-0.788	31	9.051	2.090	5
	C	27017	2.200	184.78	175.402	4.354	23
	CA	37459	2.200	357.681	58.129	2.995	29
	CB	34614	18.38	338.686	39.273	2.984	58
	CD1	13552	19.40	141.572	132.388	5.219	70
	CD2	9298	3.492	139.644	132.401	5.147	53
	CE1	13296	40.435	182.764	117.737	4.014	113
	CE2	9178	34.1221	154.10	117.787	3.205	73
	CG	476	7.113	175.115	128.268	12.448	7
	CZ	346	6.839	165.718	155.862	12.537	3
	N	41343	0.2	818	120.671	10.957	38
VAL	H	94426	-0.41	15.050	8.266	0.674	444
	H1	1	8.025	8.025	8.025
	HA	59866	-2.83	54.971	4.165	0.621	135
	HB	55588	-27.480	31.75	1.981	0.437	438
	MG1	56695	-27.2	24.20	0.819	0.330	645
	MG2	55795	-27.2	56.56	0.802	0.417	318
	C	61094	1	205.699	175.647	3.255	36
	CA	83748	-17.046	362.057	62.497	3.140	113
	CB	77380	15.597025	331.747	32.696	2.210	163
	CG1	50735	-7.4	321.185	21.529	2.331	94
	CG2	49071	-5.648	320.420	21.344	2.428	96
	N	91532	0.2	529	121.141	6.956	100