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	106105	-0.914	131.25	8.195	0.895	133
	HA	66259	-2.52	17.870	4.243	0.439	1293
	HN	1	8.32	8.32	8.320
	MB	64208	-14.040	5.48	1.353	0.275	1169
	C	68678	0.037	187.2	177.745	3.516	44
	CA	93532	17.007	354.698	53.146	2.640	95
	CB	88806	-40.993	318.868	19.032	2.882	217
	N	101928	0.049	766	123.376	5.694	118
ARG	H	69674	0.011	178	8.241	0.988	47
	HA	45113	1.212	12.57	4.287	0.465	544
	HB2	40711	-4.78	27.530	1.789	0.307	533
	HB3	38447	-2.880	27.530	1.760	0.318	555
	HD2	35635	-6.44	5.0	3.108	0.264	703
	HD3	32454	-0.690	44.092	3.094	0.363	393
	HE	11993	1.150	116.661	7.441	2.713	7
	HG2	36268	-1.45	4.2	1.558	0.282	669
	HG3	33618	-1.298	5.47	1.541	0.297	695
	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	42920	0.174	184.96	176.429	3.182	14
	CA	60380	8.369	358.124	56.772	3.175	66
	CB	55947	15.013	329.120	30.674	2.401	157
	CD	31152	18.9350	342.642	43.199	2.792	48
	CG	30949	0.000	328.290	27.247	2.906	58
	CZ	880	43.199	184.497	160.085	6.983	9
	N	65323	0.125	433.808	120.852	4.566	108
	NE	7454	-23.150	149.1080	89.925	13.500	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	57566	0.008	118.641	8.354	1.908	26
	HA	37061	0.896	7.110	4.659	0.360	516
	HB2	34604	-0.827	8.883	2.799	0.334	554
	HB3	33383	-0.948	5.958	2.743	0.357	562
	HD21	25713	0.687	111.320	7.335	0.825	53
	HD22	25385	0.905	111.320	7.144	0.840	117
	C	36217	0.114	187.551	175.220	3.438	21
	CA	50731	2.200	354.022	53.531	3.285	37
	CB	47863	1.9620	342.798	38.716	3.343	54
	CG	3021	0.000	185.503	176.235	8.701	12
	N	54561	0.041	426.314	118.931	5.250	41
	ND2	22264	21.038	1114.29	112.874	12.099	12
ASP	H	82880	-0.35	25.876	8.296	0.581	701
	HA	52011	-3.75	8.66	4.583	0.324	762
	HB2	48250	-5.2	37.4	2.716	0.491	104
	HB3	46281	-1.46	37.2	2.666	0.498	122
	HD2	22	0.968	12.30	5.611	3.198
	C	53088	0.106	184.14	176.364	3.412	28
	CA	72957	5.630	354.531	54.675	2.605	78
	CB	68826	9.7	341.273	40.882	2.423	181
	CG	1159	2.637	188.215	177.394	17.306	14
	N	80010	0.061	428.093	120.719	4.496	126
CYS	H	27654	3.723	12.660	8.374	0.693	165
	HA	21483	-9.858	43.5	4.677	0.942	73
	HB2	20622	-39.82	363.580	3.118	6.051	43
	HB3	20089	-44.2	363.580	3.043	5.487	43
	HG	294	-1.830	10.700	2.080	1.386	6
	C	13401	1.000	187.591	174.742	3.299	10
	CA	20302	30.6688	90.374	57.976	3.492	24
	CB	19298	17.850	111.008	33.484	6.664	21
	N	22413	-147	628	120.343	16.807	82
GLN	H	60432	0.000	122.824	8.243	1.859	23
	HA	37488	0.000	29.948	4.264	0.467	380
	HB2	33838	-1.514	10.461	2.043	0.273	455
	HB3	32124	-1.4980	20.9	2.015	0.319	385
	HE21	23640	-3.41	23.893	7.222	0.498	199
	HE22	23345	0.000	113.695	7.038	0.851	36
	HG2	31453	-1.76	33.5990	2.314	0.329	374
	HG3	29103	-1.395	34.946	2.295	0.352	412
	C	39064	0.069	1755.998	176.324	8.697	16
	CA	53623	1.733	356.830	56.539	2.529	53
	CB	49818	1.843	328.286	29.179	2.403	168
	CD	3003	6.789	190.624	179.338	7.135	7
	CG	28377	0.000	333.032	33.807	2.445	45
	N	58294	0.000	418.059	120.000	4.396	115
	NE2	21292	33.9	412.160	111.875	2.909	71
GLU	H	106889	0.008	123.2260	8.330	0.797	254
	HA	67632	0.433	8.02	4.239	0.409	1246
	HB2	60860	-1.470	4.82	2.018	0.220	872
	HB3	57210	-1.633	8.095	1.995	0.226	826
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	55965	-0.674	4.69	2.265	0.219	936
	HG3	52057	-0.10	4.69	2.246	0.222	837
	C	69473	0.074	184.71	176.840	4.028	46
	CA	94008	1.056	360.826	57.316	3.103	84
	CB	87570	9.08	330.834	29.994	2.955	139
	CD	1227	0.000	198.609	181.241	13.526	8
	CG	50710	6.16	337.230	36.141	2.821	70
	N	103455	0.044	422.043	120.749	4.483	142
GLY	H	105061	-15.3	121.881	8.328	0.868	467
	H1	2	8.373	8.677	8.525	0.215
	HA2	64939	-3.4	8.64	3.958	0.397	1051
	HA3	61622	-3.936	43.9930	3.890	0.431	877
	C	66658	1.000	189.533	173.832	3.528	65
	CA	93097	2.200	344.994	45.369	2.091	191
	N	99922	0.2	791	109.639	6.527	283
HIS	H	29392	-0.3	177.991	8.258	1.225	40
	HA	19457	0.676	11.38	4.615	0.553	244
	HB2	18056	-2.168	45.897	3.153	1.070	132
	HB3	17491	-6.2	38.5	3.096	1.042	140
	HD1	1112	-15	86.5	9.835	8.233	27
	HD2	12562	-25.85	67.8	7.137	3.140	90
	HE1	9843	-26.6	134.811	7.841	2.446	73
	HE2	423	-15	76.4	11.071	7.584	11
	C	18205	1.000	184.204	175.137	4.520	16
	CA	26065	11.40	355.084	56.495	3.252	67
	CB	24362	13.496	329.046	30.316	3.032	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	27779	0.2	427.146	119.684	5.068	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	71944	0.008	11.871	8.256	0.688	385
	HA	45616	-9.0	173.538	4.162	0.972	7
	HB	42735	-2.442	38.700	1.785	0.389	247
	HG12	38645	-10.1	5.56	1.264	0.446	305
	HG13	37133	-10.1	9.71	1.196	0.478	281
	MD	44158	-4.15	13.891	0.674	0.325	703
	MG	40956	-3.919	6.23	0.770	0.301	657
	C	46023	0	187.551	175.837	4.300	32
	CA	63597	20.877	362.184	61.638	3.252	67
	CB	58894	-34.477	339.785	38.558	2.791	106
	CD1	40298	1.358	314.600	13.488	3.298	118
	CG1	35030	8.0	329.288	27.765	3.205	168
	CG2	37306	0.79	317.615	17.598	3.132	126
	N	69371	0.0000	531	121.434	5.847	135
LEU	H	119819	-0.3	119.596	8.218	0.722	412
	H1	1	7.340	7.340	7.340
	HA	75381	0.000	119.411	4.300	0.626	83
	HB2	68934	-1.825	8.02	1.608	0.358	896
	HB3	66031	-1.825	1579.0	1.549	6.150	1
	HG	60389	-2.08	5.965	1.503	0.348	753
	HN	2	7.62	7.76	7.690	0.099
	MD1	70988	-3.42	30.176	0.747	0.327	1130
	MD2	68368	-3.42	24.59	0.729	0.382	669
	C	76677	0.071	189.78	177.015	3.478	32
	CA	105630	1.056	158.320	55.651	2.208	213
	CB	98054	7.439	93.180	42.222	1.986	670
	CD1	62436	0.438	120.700	24.651	2.005	236
	CD2	59670	0.280	116.300	24.132	2.079	184
	CG	53620	0.000	75.280	26.805	1.459	413
	N	115069	0.044	627	121.947	7.319	113
LYS	H	101158	0.002	123.7085	8.191	1.515	35
	HA	65310	-0.118	33.308	4.256	0.465	613
	HB2	58524	-1.416	10.94	1.775	0.263	955
	HB3	55014	-3.038	9.43	1.749	0.278	905
	HD2	46739	-1.6800	119.620	1.608	0.616	40
	HD3	41945	-2.02	29.047	1.597	0.270	608
	HE2	46059	-0.493	42.02	2.911	0.280	543
	HE3	40533	-0.046	7.344	2.904	0.220	859
	HG2	52725	-1.654	8.362	1.364	0.271	1051
	HG3	48638	-1.83	5.575	1.349	0.279	1014
	HZ	5	7.666	7.989	7.826	0.158
	C	62078	0.112	996.253	176.632	5.303	39
	CA	86216	1.155	359.222	56.946	3.051	78
	CB	80185	-26.686	332.988	32.769	2.762	116
	CD	43050	0.834	329.284	28.995	2.523	82
	CE	41423	-0.130	342.334	41.927	2.901	73
	CG	45826	12.109	325.487	24.953	2.980	98
	N	95237	0.041	427.245	121.063	4.743	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	28374	-0.21	177	8.256	1.170	23
	HA	18631	-0.93	313.565	4.410	2.315	1
	HB2	16612	-27.312	33.750	2.025	0.562	93
	HB3	15608	-27.312	12.94	1.996	0.505	120
	HG2	15223	-33.86	32.7	2.382	1.394	49
	HG3	14377	-33.86	31.7	2.356	1.501	49
	ME	12022	-24.86	10.2000	1.787	1.470	89
	C	18890	2.200	185.212	176.201	3.189	7
	CA	26518	25.7283	85.327	56.121	2.266	64
	CB	24402	0.2	332.173	32.955	3.053	57
	CE	10988	0.000	317.645	17.238	3.994	56
	CG	13265	2.30	332.686	32.064	3.090	33
	N	27637	0.000	428.252	120.114	4.847	46
PHE	H	51109	-0.5	12.357	8.331	0.730	328
	HA	32229	1.33	59.70	4.614	0.710	29
	HB2	29942	-0.463	7.979	2.994	0.378	406
	HB3	29171	-0.212	12.72	2.936	0.397	429
	HD1	24802	0.603	12.154	7.039	0.392	246
	HD2	21063	0.603	12.154	7.041	0.404	206
	HE1	21584	-2.838	14.080	7.065	0.443	181
	HE2	18548	0	12.9	7.064	0.438	168
	HZ	15038	-7.14	43.623	6.995	0.699	122
	C	32334	0.088	184.929	175.451	2.898	13
	CA	44771	4.917	363.618	58.104	3.636	42
	CB	41829	2.161	341.700	39.915	3.399	56
	CD1	15068	7.160	148.7280	131.202	5.763	73
	CD2	10632	7.160	140.309	131.345	4.379	36
	CE1	13081	0.000	149.609	130.349	5.710	63
	CE2	9230	7.307	149.609	130.543	4.085	37
	CG	524	7.229	156.3	137.477	10.486	4
	CZ	9711	7.351	165.611	129.034	4.139	35
	N	48779	0.067	422.843	120.391	5.391	71
PRO	H	16	7.264	9.521	8.543	0.592
	H2	5	8.070	9.673	8.756	0.710
	HA	36996	0.636	135.80	4.386	0.768	51
	HB2	34130	-1.501	5.63	2.069	0.369	609
	HB3	33099	-3.48	6.10	1.998	0.380	614
	HD2	31374	-6.56	7.67	3.637	0.439	462
	HD3	30265	-6.56	8.353	3.603	0.459	560
	HG2	30513	-2.35	7.395	1.919	0.339	734
	HG3	28344	-1.520	4.92	1.896	0.349	682
	C	35286	0	183.517	176.664	4.031	31
	CA	49635	0	363.087	63.329	3.381	93
	CB	46053	0	333.586	31.878	2.935	80
	CD	27969	1.155	350.648	50.344	3.059	66
	CG	27928	2.436	327.402	27.266	3.540	44
	N	3004	0.140	430	134.838	21.008	39
SER	H	88450	-15.3	116.95709	8.274	0.692	390
	HA	56409	1.277	58.739	4.474	0.466	526
	HB2	51376	0.61	9.182	3.868	0.275	808
	HB3	47617	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	57397	0.000	197.1	174.556	3.601	41
	CA	80100	4.331	656.505	58.681	3.407	63
	CB	73969	-939.2800	365.087	63.727	4.570	183
	N	84736	0.000	416.964	116.294	4.079	303
THR	H	78101	0.02	21.7	8.226	0.631	678
	HA	49355	0.87	7.468	4.448	0.476	295
	HB	44965	0.087	71.587	4.169	0.630	93
	HG1	1858	-1.783	11.01	5.149	1.446	30
	MG	44993	-12.1	16.3	1.139	0.272	593
	C	49374	4.780	185.918	174.461	3.878	38
	CA	68788	0.971	92.659	62.198	2.716	131
	CB	63440	-939.2800	629.206	69.608	5.192	170
	CG2	38775	7.177	175.6	21.591	1.845	127
	N	74922	0.0	402	115.369	6.073	82
TRP	H	16893	3.421	17.315	8.264	0.783	111
	HA	10884	2.043	172.573	4.689	1.695	2
	HB2	10239	0.42	5.35	3.177	0.346	156
	HB3	9945	-0.3776	7.972	3.118	0.372	154
	HD1	9035	1.880	10.75	7.128	0.361	143
	HE1	10267	-1.279	131.711	10.099	1.380	49
	HE3	7826	1.85	12.233	7.302	0.513	139
	HH2	7773	2.84	10.900	6.958	0.446	130
	HZ2	8445	2.63	10.81	7.269	0.403	124
	HZ3	7545	0.76	8.898	6.855	0.463	97
	C	10219	2.500	184.30	176.034	5.564	12
	CA	14290	2.966	362.099	57.739	4.491	14
	CB	13155	1.6	328.795	30.045	4.457	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	15568	6.712	423.160	121.619	5.727	15
	NE1	8428	0.53	435.960	129.275	5.987	36
TYR	H	44036	0.02	12.34	8.285	0.735	221
	HA	27665	0.442	7.160	4.608	0.558	230
	HB2	25662	-21.230	23.28	2.898	0.457	219
	HB3	25014	-21.230	23.28	2.835	0.474	266
	HD1	21964	0.190	10.5	6.922	0.366	260
	HD2	18842	0.5522	10.499	6.918	0.369	227
	HE1	20802	0.08	11.8	6.691	0.302	186
	HE2	17957	0.43	11.7	6.691	0.312	161
	HH	497	-0.788	31	9.051	2.090	5
	C	27082	2.200	184.78	175.405	4.350	23
	CA	37533	2.200	357.681	58.131	2.995	29
	CB	34688	18.38	338.686	39.279	2.985	58
	CD1	13562	19.40	141.572	132.388	5.217	70
	CD2	9307	3.492	139.644	132.400	5.145	53
	CE1	13304	40.435	182.764	117.737	4.012	113
	CE2	9185	34.1221	154.10	117.787	3.204	73
	CG	480	7.113	175.115	128.267	12.396	7
	CZ	350	6.839	165.718	155.878	12.466	3
	N	41426	0.2	818	120.671	10.948	38
VAL	H	94533	-0.41	15.050	8.266	0.674	444
	H1	1	8.025	8.025	8.025
	HA	59892	-2.83	54.971	4.165	0.621	135
	HB	55614	-27.480	31.75	1.981	0.437	438
	MG1	56708	-27.2	24.20	0.819	0.330	645
	MG2	55807	-27.2	56.56	0.802	0.417	318
	C	61175	1	205.699	175.648	3.253	36
	CA	83853	-17.046	362.057	62.496	3.140	116
	CB	77486	15.597025	331.747	32.697	2.210	163
	CG1	50756	-7.4	321.185	21.528	2.331	94
	CG2	49091	-5.648	320.420	21.344	2.427	96
	N	91657	0.2	529	121.140	6.953	100