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	103614	-0.914	131.25	8.193	0.823	198
	HA	65485	-2.52	17.870	4.243	0.439	1278
	HN	1	8.32	8.32	8.320
	MB	63437	-14.040	5.48	1.353	0.276	1150
	C	66824	0.037	179157	180.430	692.376	1
	CA	91233	17.007	354.698	53.155	2.657	95
	CB	86705	-40.993	318.868	19.029	2.905	216
	N	99514	0.049	766	123.365	5.728	115
ARG	H	68249	0.011	178	8.239	0.994	44
	HA	44684	1.212	12.57	4.287	0.465	538
	HB2	40344	-4.78	27.530	1.789	0.308	523
	HB3	38106	-2.880	27.530	1.760	0.319	548
	HD2	35339	-6.44	5.0	3.108	0.264	697
	HD3	32194	-0.690	44.092	3.094	0.364	390
	HE	11925	1.150	116.661	7.442	2.720	7
	HG2	35966	-1.45	4.2	1.558	0.282	663
	HG3	33350	-1.298	5.47	1.540	0.297	691
	HH11	1001	4.41	11.7	6.932	0.569	22
	HH12	763	4.41	10.727	6.879	0.536	18
	HH21	864	1.233	11.352	6.826	0.644	19
	HH22	710	1.233	60.1410	6.906	2.099	1
	C	41893	0.174	184.96	176.432	3.207	14
	CA	59047	8.369	358.124	56.777	3.194	66
	CB	54763	15.013	329.120	30.671	2.409	154
	CD	30860	18.9350	342.642	43.200	2.803	47
	CG	30629	1.0	328.290	27.253	2.910	56
	CZ	868	43.199	184.497	160.091	7.029	9
	N	63914	0.125	433.808	120.839	4.582	101
	NE	7425	-23.150	149.1080	89.927	13.502	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	56350	0.008	118.641	8.354	1.927	22
	HA	36672	0.896	7.110	4.660	0.360	501
	HB2	34255	-0.827	8.883	2.799	0.334	548
	HB3	33052	-0.948	5.958	2.743	0.358	555
	HD21	25507	0.687	111.320	7.336	0.827	53
	HD22	25183	0.905	111.320	7.144	0.842	116
	C	35330	0.114	187.551	175.219	3.471	21
	CA	49569	2.200	354.022	53.534	3.312	35
	CB	46856	1.9620	342.798	38.712	3.369	51
	CG	2957	0.000	185.503	176.224	8.793	12
	N	53357	0.041	426.314	118.924	5.280	41
	ND2	22112	21.038	1114.29	112.875	12.138	12
ASP	H	81139	-0.35	25.876	8.296	0.582	680
	HA	51451	-3.75	8.66	4.583	0.324	753
	HB2	47793	-5.2	37.4	2.716	0.493	100
	HB3	45836	-1.46	37.2	2.666	0.500	120
	HD2	22	0.968	12.30	5.611	3.198
	C	51819	0.106	184.14	176.366	3.373	27
	CA	71324	5.630	354.531	54.678	2.618	74
	CB	67397	9.7	341.273	40.878	2.436	173
	CG	1126	2.637	188.215	177.327	17.552	14
	N	78284	0.061	428.093	120.716	4.514	120
CYS	H	27223	3.723	12.660	8.374	0.694	160
	HA	21229	-9.858	43.5	4.677	0.946	70
	HB2	20407	-39.82	363.580	3.120	6.083	43
	HB3	19885	-44.2	363.580	3.045	5.515	43
	HG	294	-1.830	10.700	2.080	1.386	6
	C	13137	1.000	187.591	174.749	3.318	10
	CA	19947	30.6688	90.374	57.986	3.490	24
	CB	18969	17.850	111.008	33.465	6.661	21
	N	22049	-147	628	120.345	16.937	82
GLN	H	59234	0.000	122.824	8.243	1.876	23
	HA	37091	0.000	7.43	4.263	0.428	617
	HB2	33521	-1.514	10.461	2.043	0.273	451
	HB3	31817	-1.4980	20.9	2.014	0.320	380
	HE21	23461	-3.41	23.893	7.223	0.499	199
	HE22	23178	0.000	113.695	7.037	0.853	35
	HG2	31176	-1.76	33.5990	2.314	0.330	371
	HG3	28849	-1.395	34.946	2.295	0.353	410
	C	38175	0.069	1755.998	176.331	8.794	16
	CA	52474	1.733	356.830	56.546	2.540	53
	CB	48781	1.843	328.286	29.176	2.414	163
	CD	2958	6.789	190.624	179.336	7.187	7
	CG	28082	2.097	333.032	33.809	2.447	44
	N	57120	0.000	418.059	119.986	4.412	110
	NE2	21168	33.9	412.160	111.875	2.913	70
GLU	H	104886	0.008	123.2260	8.329	0.800	252
	HA	67003	0.433	8.02	4.239	0.409	1238
	HB2	60341	-1.470	4.82	2.018	0.221	856
	HB3	56718	-1.633	8.095	1.995	0.227	817
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	55553	-0.674	4.69	2.265	0.219	934
	HG3	51684	-0.10	4.69	2.246	0.222	835
	C	67982	0.074	184.71	176.843	4.064	45
	CA	92165	1.056	360.826	57.322	3.122	84
	CB	85935	9.08	330.834	29.993	2.975	136
	CD	1197	0.000	198.609	181.201	13.689	8
	CG	50295	6.16	337.230	36.142	2.831	69
	N	101490	0.044	422.043	120.743	4.502	138
GLY	H	102758	-15.3	121.881	8.327	0.813	604
	H1	2	8.373	8.677	8.525	0.215
	HA2	64154	-3.4	8.64	3.959	0.394	1042
	HA3	60899	-3.936	43.9930	3.891	0.432	866
	C	64899	1.000	189.533	173.827	3.562	65
	CA	90839	2.200	344.994	45.366	2.106	186
	N	97645	0.2	791	109.637	6.572	260
HIS	H	28822	-0.3	13.34	8.253	0.723	296
	HA	19267	0.676	11.38	4.615	0.555	240
	HB2	17896	-2.168	45.897	3.154	1.074	132
	HB3	17337	-6.2	38.5	3.096	1.047	140
	HD1	1104	-15	86.5	9.849	8.261	27
	HD2	12487	-25.85	67.8	7.138	3.149	90
	HE1	9801	-26.6	134.811	7.841	2.452	70
	HE2	422	-15	76.4	11.080	7.591	11
	C	17759	1.000	184.204	175.138	4.567	16
	CA	25490	11.40	355.084	56.504	3.274	66
	CB	23871	13.496	329.046	30.313	3.046	70
	CD2	8236	7.19	159.946	119.911	5.491	59
	CE1	6453	8.198	166.282	137.262	5.504	61
	CG	325	18.669	139.83	131.481	8.784	3
	N	27203	0.2	427.146	119.685	5.091	47
	ND1	888	31.026	261.013	191.282	33.385	2
	NE2	802	17.0	257.572	180.675	20.022	21
ILE	H	70563	0.008	11.871	8.257	0.690	374
	HA	45190	-9.0	173.538	4.163	0.975	7
	HB	42373	-2.442	38.700	1.785	0.390	245
	HG12	38339	-10.1	5.56	1.263	0.447	303
	HG13	36849	-10.1	9.71	1.196	0.479	276
	MD	43692	-4.15	13.891	0.674	0.325	699
	MG	40616	-3.919	6.23	0.770	0.302	645
	C	45034	0	187.551	175.834	4.272	31
	CA	62280	20.877	362.184	61.639	3.266	66
	CB	57778	-34.477	339.785	38.555	2.802	97
	CD1	39819	1.358	314.600	13.489	3.313	118
	CG1	34694	8.0	329.288	27.768	3.216	167
	CG2	36953	0.79	317.615	17.601	3.145	123
	N	67996	0.0000	531	121.436	5.880	133
LEU	H	117474	-0.3	119.596	8.217	0.725	398
	H1	1	7.340	7.340	7.340
	HA	74639	0.000	119.411	4.301	0.628	81
	HB2	68320	-1.825	8.02	1.607	0.359	885
	HB3	65469	-1.825	1579.0	1.549	6.177	1
	HG	59920	-2.08	5.965	1.503	0.348	747
	HN	2	7.62	7.76	7.690	0.099
	MD1	70313	-3.42	30.176	0.747	0.327	1118
	MD2	67733	-3.42	24.59	0.729	0.383	658
	C	74986	0.071	189.78	177.014	3.507	32
	CA	103429	1.056	158.320	55.653	2.211	210
	CB	96145	7.439	93.180	42.222	1.987	648
	CD1	61808	0.438	120.700	24.653	2.008	233
	CD2	59101	0.280	116.300	24.131	2.082	183
	CG	53152	0.000	75.280	26.805	1.461	407
	N	112765	0.044	627	121.942	7.372	113
LYS	H	99302	0.002	123.7085	8.190	1.527	34
	HA	64657	-0.118	32.650	4.256	0.451	729
	HB2	58019	-1.416	10.94	1.775	0.263	952
	HB3	54586	-3.038	9.43	1.748	0.279	894
	HD2	46340	-1.6800	119.620	1.608	0.618	36
	HD3	41622	-2.02	29.047	1.597	0.270	603
	HE2	45659	-0.493	42.02	2.911	0.281	528
	HE3	40220	-0.046	7.344	2.904	0.220	849
	HG2	52287	-1.654	8.362	1.364	0.270	1051
	HG3	48259	-1.83	5.575	1.349	0.279	1006
	HZ	5	7.666	7.989	7.826	0.158
	C	60796	0.112	996.253	176.632	5.352	39
	CA	84523	1.155	359.222	56.951	3.066	77
	CB	78760	-26.686	332.988	32.767	2.776	116
	CD	42696	0.834	329.284	28.996	2.531	82
	CE	41102	-0.130	342.334	41.927	2.911	73
	CG	45439	12.109	325.487	24.955	2.991	98
	N	93457	0.041	427.245	121.053	4.758	146
	NZ	348	1.950	177.2	50.983	33.193	3
	QZ	1790	-10.9	10.506	7.351	1.010	45
MET	H	27874	-0.21	177	8.255	1.178	23
	HA	18468	-0.93	313.565	4.409	2.325	1
	HB2	16483	-27.312	33.750	2.025	0.563	93
	HB3	15486	-27.312	12.94	1.996	0.506	119
	HG2	15119	-33.86	32.7	2.381	1.398	49
	HG3	14280	-33.86	31.7	2.356	1.506	49
	ME	11881	-24.86	10.2000	1.785	1.479	89
	C	18494	2.200	183.25	176.208	3.209	7
	CA	26014	25.7283	85.327	56.130	2.269	63
	CB	23966	0.2	332.173	32.951	3.066	57
	CE	10858	0.000	317.645	17.239	4.016	56
	CG	13154	2.30	332.686	32.068	3.101	33
	N	27131	0.000	428.252	120.102	4.869	46
PHE	H	50048	-0.5	12.357	8.333	0.729	320
	HA	31929	1.33	59.70	4.614	0.712	29
	HB2	29679	-0.463	7.979	2.994	0.379	404
	HB3	28915	-0.212	12.72	2.936	0.397	426
	HD1	24665	0.603	12.154	7.039	0.393	245
	HD2	20940	0.603	12.154	7.041	0.405	206
	HE1	21470	-2.838	14.080	7.065	0.443	181
	HE2	18439	0	12.9	7.064	0.438	168
	HZ	14971	-7.14	43.623	6.995	0.701	122
	C	31538	0.088	184.929	175.449	2.920	12
	CA	43741	4.917	363.618	58.108	3.660	40
	CB	40950	2.161	341.700	39.915	3.422	53
	CD1	14970	7.160	148.7280	131.207	5.738	71
	CD2	10557	7.160	140.309	131.343	4.393	36
	CE1	13005	0.000	149.609	130.350	5.696	62
	CE2	9166	7.307	149.609	130.543	4.090	36
	CG	511	7.229	156.3	137.458	10.616	4
	CZ	9665	7.351	165.611	129.038	4.097	34
	N	47729	0.067	422.843	120.400	5.414	70
PRO	H	8	7.808	8.995	8.389	0.408
	H2	5	8.070	9.673	8.756	0.710
	HA	36568	0.636	135.80	4.386	0.771	49
	HB2	33741	-1.501	5.63	2.069	0.369	591
	HB3	32723	-3.48	6.10	1.998	0.381	609
	HD2	31077	-6.56	7.67	3.637	0.440	461
	HD3	29973	-6.56	8.353	3.603	0.461	551
	HG2	30216	-2.35	7.395	1.919	0.340	722
	HG3	28061	-1.520	4.92	1.895	0.350	677
	C	34199	0	183.517	176.660	4.088	31
	CA	48341	0	363.087	63.329	3.413	88
	CB	44878	0	333.586	31.874	2.963	78
	CD	27668	1.155	350.648	50.345	3.073	65
	CG	27608	2.436	327.402	27.269	3.558	44
	N	2867	0.140	430	134.843	21.458	39
SER	H	86298	-15.3	116.95709	8.274	0.697	384
	HA	55795	1.277	58.739	4.474	0.466	518
	HB2	50864	0.61	9.182	3.868	0.275	801
	HB3	47149	0.61	41.7	3.845	0.336	556
	HG	1063	0.13	11.36	5.396	1.174	26
	HN	1	7.91	7.91	7.910
	C	55764	0.000	197.1	174.556	3.643	41
	CA	78002	4.331	361.278	58.681	2.692	87
	CB	72147	-939.2800	365.087	63.724	4.619	180
	N	82614	0.000	416.964	116.290	4.101	291
THR	H	76350	0.02	21.7	8.226	0.632	653
	HA	48787	0.87	7.468	4.448	0.476	293
	HB	44515	0.087	71.587	4.169	0.633	92
	HG1	1829	-1.783	11.01	5.166	1.427	33
	MG	44546	-12.1	16.3	1.139	0.273	577
	C	48119	4.780	185.918	174.461	3.918	38
	CA	67080	0.971	92.659	62.203	2.725	127
	CB	62010	-939.2800	629.206	69.600	5.246	170
	CG2	38287	7.177	175.6	21.592	1.851	126
	N	73168	0.0	402	115.367	6.104	80
TRP	H	16524	3.421	17.315	8.262	0.784	109
	HA	10746	2.043	172.573	4.689	1.704	2
	HB2	10118	0.42	5.35	3.177	0.346	152
	HB3	9829	-0.3776	7.972	3.117	0.371	153
	HD1	8954	1.880	10.75	7.129	0.360	141
	HE1	10148	-1.279	131.711	10.099	1.385	49
	HE3	7755	1.85	12.233	7.302	0.514	138
	HH2	7704	2.84	10.900	6.957	0.447	125
	HZ2	8370	2.63	10.81	7.269	0.404	124
	HZ3	7473	0.76	8.898	6.854	0.464	97
	C	9986	2.500	184.30	176.022	5.621	12
	CA	13952	2.966	362.099	57.734	4.528	14
	CB	12888	1.6	328.795	30.042	4.494	23
	CD1	5744	30.236	183.141	126.350	4.312	24
	CD2	199	1.578	155.174	126.678	14.721	3
	CE2	274	56.4176	177.710	137.337	9.350	6
	CE3	4799	-10.872	174.807	120.213	5.336	29
	CG	284	4.174	129.700	110.290	8.731	4
	CH2	5073	-6.333	160.818	123.567	4.826	22
	CZ2	5471	7.107	159.041	114.074	4.435	32
	CZ3	4822	-8.702	161.540	121.182	4.492	22
	N	15224	6.712	423.160	121.612	5.762	15
	NE1	8343	0.53	435.960	129.277	6.011	36
TYR	H	43102	0.02	12.34	8.284	0.735	221
	HA	27366	0.442	7.160	4.608	0.559	227
	HB2	25410	-21.230	23.28	2.899	0.457	217
	HB3	24774	-21.230	23.28	2.835	0.475	260
	HD1	21797	0.190	10.5	6.922	0.367	259
	HD2	18685	0.5522	10.499	6.918	0.370	220
	HE1	20648	0.08	11.8	6.691	0.303	185
	HE2	17809	0.43	11.7	6.691	0.313	156
	HH	496	-0.788	31	9.052	2.092	5
	C	26457	2.200	184.78	175.406	4.379	22
	CA	36668	2.200	357.681	58.140	3.006	28
	CB	33986	18.38	338.686	39.275	2.996	55
	CD1	13460	19.40	141.572	132.392	5.200	69
	CD2	9236	3.492	139.644	132.400	5.164	52
	CE1	13212	40.435	182.764	117.748	3.932	112
	CE2	9121	34.1221	154.10	117.790	3.214	73
	CG	474	7.113	175.115	128.260	12.473	7
	CZ	345	6.839	165.718	155.857	12.555	3
	N	40518	0.2	818	120.669	11.051	38
VAL	H	92760	-0.41	15.050	8.266	0.674	439
	H1	1	8.025	8.025	8.025
	HA	59288	-2.83	54.971	4.165	0.622	133
	HB	55092	-27.480	31.75	1.981	0.438	435
	MG1	56168	-27.2	24.20	0.819	0.328	649
	MG2	55277	-27.2	56.56	0.802	0.418	312
	C	59942	1	205.699	175.648	3.277	36
	CA	82159	-17.046	362.057	62.502	3.149	111
	CB	76048	15.597025	331.747	32.697	2.216	160
	CG1	50163	-7.4	321.185	21.532	2.339	94
	CG2	48513	-5.648	320.420	21.346	2.436	96
	N	89877	0.2	529	121.140	6.998	99