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	106843	-0.914	131.25	8.195	0.893	135
	HA	66491	-2.52	17.870	4.243	0.438	1304
	HN	1	8.32	8.32	8.320
	MB	64446	-14.040	5.48	1.353	0.275	1173
	C	69214	0.037	187.2	177.746	3.507	44
	CA	94281	17.007	354.698	53.145	2.635	95
	CB	89523	-40.993	318.868	19.028	2.874	218
	N	102669	0.049	766	123.374	5.679	118
ARG	H	70182	0.011	178	8.240	0.985	48
	HA	45294	1.212	12.57	4.287	0.465	547
	HB2	40883	-4.78	27.530	1.789	0.307	534
	HB3	38609	-2.880	27.530	1.760	0.318	557
	HD2	35792	-6.44	5.0	3.108	0.263	711
	HD3	32587	-0.690	44.092	3.094	0.362	394
	HE	12053	1.150	116.661	7.440	2.706	7
	HG2	36432	-1.45	4.2	1.558	0.282	672
	HG3	33763	-1.298	5.47	1.541	0.297	703
	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	43250	0.174	184.96	176.428	3.174	14
	CA	60871	8.369	358.124	56.767	3.169	66
	CB	56400	15.013	329.120	30.670	2.395	158
	CD	31265	18.9350	342.642	43.199	2.787	48
	CG	31063	0.000	328.290	27.247	2.901	58
	CZ	883	43.199	184.497	160.079	6.972	9
	N	65807	0.125	433.808	120.857	4.557	110
	NE	7461	-23.150	149.1080	89.921	13.494	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	58079	0.008	118.641	8.354	1.900	31
	HA	37248	0.896	7.110	4.659	0.360	516
	HB2	34769	-0.827	8.883	2.799	0.334	555
	HB3	33543	-0.948	5.958	2.743	0.357	563
	HD21	25818	0.687	111.320	7.335	0.823	53
	HD22	25487	0.905	111.320	7.145	0.839	117
	C	36557	0.114	187.551	175.217	3.425	21
	CA	51229	2.200	354.022	53.529	3.274	37
	CB	48338	1.9620	342.798	38.711	3.331	54
	CG	3018	0.000	185.503	176.235	8.706	12
	N	55047	0.041	426.314	118.930	5.236	41
	ND2	22329	21.038	1114.29	112.874	12.082	12
ASP	H	83497	-0.35	25.876	8.296	0.580	711
	HA	52242	-3.75	8.66	4.582	0.323	770
	HB2	48442	-5.2	37.4	2.716	0.490	104
	HB3	46448	-1.46	37.2	2.666	0.497	122
	HD2	22	0.968	12.30	5.611	3.198
	C	53468	0.106	184.14	176.361	3.403	28
	CA	73545	5.630	354.531	54.672	2.601	81
	CB	69398	9.7	341.273	40.879	2.417	181
	CG	1158	2.637	188.215	177.398	17.314	14
	N	80586	0.061	428.093	120.720	4.488	127
CYS	H	27866	3.723	12.660	8.373	0.692	169
	HA	21594	-9.858	43.5	4.677	0.940	73
	HB2	20727	-39.82	363.580	3.117	6.036	44
	HB3	20177	-44.2	363.580	3.042	5.476	43
	HG	294	-1.830	10.700	2.080	1.386	6
	C	13487	1.000	187.591	174.744	3.292	10
	CA	20472	30.6688	90.374	57.990	3.494	24
	CB	19442	17.850	111.008	33.460	6.663	21
	N	22598	-147	628	120.337	16.742	82
GLN	H	60938	0.000	122.824	8.243	1.852	23
	HA	37637	0.000	29.948	4.264	0.467	380
	HB2	33965	-1.514	10.461	2.043	0.273	455
	HB3	32249	-1.4980	20.9	2.015	0.319	385
	HE21	23729	-3.41	23.893	7.221	0.498	199
	HE22	23432	0.000	113.695	7.038	0.850	36
	HG2	31580	-1.76	33.5990	2.314	0.328	376
	HG3	29222	-1.395	34.946	2.295	0.352	417
	C	39377	0.069	1755.998	176.322	8.664	16
	CA	54117	1.733	356.830	56.537	2.525	54
	CB	50281	1.843	328.286	29.175	2.396	168
	CD	3007	6.789	190.624	179.339	7.130	7
	CG	28482	0.000	333.032	33.807	2.441	45
	N	58779	0.000	418.059	120.005	4.386	116
	NE2	21352	33.9	412.160	111.878	2.907	71
GLU	H	107642	0.008	123.2260	8.330	0.795	258
	HA	67880	0.433	8.02	4.239	0.409	1250
	HB2	61083	-1.470	4.82	2.018	0.220	875
	HB3	57414	-1.633	8.095	1.995	0.226	827
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	56173	-0.674	4.69	2.265	0.219	938
	HG3	52224	-0.10	4.69	2.246	0.222	837
	C	69990	0.074	184.71	176.839	4.016	46
	CA	94754	1.056	360.826	57.313	3.096	85
	CB	88275	9.08	330.834	29.991	2.947	139
	CD	1226	0.000	198.609	181.239	13.531	8
	CG	50895	6.16	337.230	36.141	2.817	70
	N	104190	0.044	422.043	120.753	4.474	144
GLY	H	105887	-15.3	121.881	8.327	0.865	473
	H1	2	8.373	8.677	8.525	0.215
	HA2	65237	-3.4	8.64	3.958	0.397	1062
	HA3	61820	-3.936	43.9930	3.890	0.431	880
	C	67281	1.000	189.533	173.832	3.517	66
	CA	93927	2.200	344.994	45.367	2.087	191
	N	100739	0.2	791	109.640	6.507	286
HIS	H	29622	-0.3	177.991	8.258	1.221	40
	HA	19531	0.676	11.38	4.614	0.553	243
	HB2	18118	-2.168	45.897	3.153	1.069	132
	HB3	17551	-6.2	38.5	3.096	1.041	140
	HD1	1119	-15	86.5	9.821	8.209	29
	HD2	12610	-25.85	67.8	7.137	3.134	90
	HE1	9875	-26.6	134.811	7.842	2.443	76
	HE2	423	-15	76.4	11.071	7.584	11
	C	18320	1.000	184.204	175.135	4.508	16
	CA	26296	11.40	355.084	56.494	3.245	67
	CB	24569	13.496	329.046	30.313	3.023	80
	CD2	8321	7.19	159.946	119.924	5.477	59
	CE1	6499	8.198	166.282	137.259	5.492	62
	CG	331	18.669	139.83	131.472	8.708	3
	N	27995	0.2	427.146	119.685	5.059	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	72479	0.008	11.871	8.256	0.688	386
	HA	45799	-9.0	173.538	4.162	0.970	7
	HB	42888	-2.442	38.700	1.785	0.389	248
	HG12	38785	-10.1	5.56	1.264	0.446	305
	HG13	37262	-10.1	9.71	1.196	0.478	281
	MD	44367	-4.15	13.891	0.674	0.325	705
	MG	41110	-3.919	6.23	0.770	0.301	660
	C	46433	0	187.551	175.839	4.285	32
	CA	64193	20.877	362.184	61.639	3.250	67
	CB	59439	-34.477	339.785	38.552	2.783	111
	CD1	40524	1.358	314.600	13.487	3.290	118
	CG1	35194	8.0	329.288	27.765	3.201	174
	CG2	37475	0.79	317.615	17.598	3.126	129
	N	69922	0.0000	531	121.434	5.835	136
LEU	H	120825	-0.3	119.596	8.217	0.721	418
	H1	1	7.340	7.340	7.340
	HA	75706	0.000	119.411	4.300	0.625	83
	HB2	69203	-1.825	8.02	1.608	0.358	898
	HB3	66282	-1.825	1579.0	1.549	6.139	1
	HG	60622	-2.08	5.965	1.503	0.348	755
	HN	2	7.62	7.76	7.690	0.099
	MD1	71337	-3.42	30.176	0.747	0.326	1139
	MD2	68709	-3.42	24.59	0.729	0.381	676
	C	77351	0.071	189.78	177.016	3.468	32
	CA	106703	1.056	158.320	55.650	2.207	214
	CB	99009	7.439	93.180	42.215	1.983	679
	CD1	62737	0.438	120.700	24.650	2.003	241
	CD2	59952	0.280	116.300	24.131	2.077	185
	CG	53838	0.000	75.280	26.804	1.458	414
	N	116056	0.044	627	121.948	7.295	114
LYS	H	101834	0.002	123.7085	8.191	1.511	35
	HA	65576	-0.118	33.308	4.256	0.464	624
	HB2	58743	-1.416	10.94	1.775	0.263	956
	HB3	55204	-3.038	9.43	1.748	0.278	912
	HD2	46943	-1.6800	119.620	1.608	0.615	40
	HD3	42097	-2.02	29.047	1.597	0.270	609
	HE2	46254	-0.493	42.02	2.912	0.280	544
	HE3	40695	-0.046	7.344	2.904	0.220	861
	HG2	52934	-1.654	8.362	1.364	0.270	1062
	HG3	48828	-1.83	5.575	1.349	0.279	1016
	HZ	5	7.666	7.989	7.826	0.158
	C	62464	0.112	996.253	176.630	5.289	39
	CA	86837	1.155	359.222	56.943	3.046	79
	CB	80758	-26.686	332.988	32.765	2.756	117
	CD	43188	0.834	329.284	28.995	2.520	83
	CE	41556	-0.130	342.334	41.927	2.896	73
	CG	45973	12.109	325.487	24.953	2.976	98
	N	95866	0.041	427.245	121.062	4.737	153
	NZ	363	1.950	177.2	50.602	32.891	3
	QZ	1829	-10.9	10.506	7.348	1.006	47
MET	H	28648	-0.21	177	8.257	1.165	23
	HA	18698	-0.93	313.565	4.410	2.311	1
	HB2	16670	-27.312	33.750	2.026	0.561	93
	HB3	15653	-27.312	12.94	1.996	0.505	120
	HG2	15272	-33.86	32.7	2.382	1.391	49
	HG3	14423	-33.86	31.7	2.356	1.499	49
	ME	12046	-24.86	10.2000	1.787	1.469	89
	C	19100	2.200	185.212	176.201	3.178	7
	CA	26820	25.7283	85.327	56.120	2.268	64
	CB	24673	0.2	332.173	32.951	3.044	58
	CE	11005	0.000	317.645	17.238	3.991	56
	CG	13315	2.30	332.686	32.065	3.087	33
	N	27913	0.000	428.252	120.120	4.832	46
PHE	H	51524	-0.5	12.357	8.330	0.729	331
	HA	32383	1.33	59.70	4.613	0.710	30
	HB2	30083	-0.463	7.979	2.994	0.378	406
	HB3	29310	-0.212	12.72	2.936	0.396	432
	HD1	24930	0.603	12.154	7.039	0.392	247
	HD2	21173	0.603	12.154	7.041	0.404	206
	HE1	21694	-2.838	14.080	7.065	0.442	182
	HE2	18648	0	12.9	7.064	0.437	169
	HZ	15110	-7.14	43.623	6.995	0.699	122
	C	32575	0.088	184.929	175.449	2.894	13
	CA	45151	4.917	363.618	58.104	3.630	43
	CB	42159	2.161	341.700	39.909	3.390	56
	CD1	15128	7.160	148.7280	131.205	5.752	73
	CD2	10663	7.160	140.309	131.347	4.373	36
	CE1	13128	0.000	149.609	130.346	5.725	64
	CE2	9254	7.307	149.609	130.544	4.080	37
	CG	525	7.229	156.3	137.466	10.479	4
	CZ	9745	7.351	165.611	129.036	4.133	35
	N	49166	0.067	422.843	120.383	5.381	71
PRO	H	16	7.264	9.521	8.543	0.592
	H2	5	8.070	9.673	8.756	0.710
	HA	37165	0.636	135.80	4.385	0.766	51
	HB2	34280	-1.501	5.63	2.069	0.369	611
	HB3	33247	-3.48	6.10	1.997	0.380	620
	HD2	31513	-6.56	7.67	3.637	0.439	464
	HD3	30400	-6.56	8.353	3.603	0.459	562
	HG2	30654	-2.35	7.395	1.918	0.339	739
	HG3	28460	-1.520	4.92	1.895	0.349	684
	C	35589	0	183.517	176.665	4.016	31
	CA	50062	0	363.087	63.326	3.369	95
	CB	46454	0	333.586	31.876	2.924	81
	CD	28071	1.155	350.648	50.344	3.053	66
	CG	28038	2.436	327.402	27.265	3.534	44
	N	3017	0.140	430	134.816	20.973	39
SER	H	89172	-15.3	116.95709	8.275	0.691	399
	HA	56651	1.277	58.739	4.474	0.465	535
	HB2	51562	0.61	9.182	3.868	0.275	808
	HB3	47783	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	57869	0.000	197.1	174.557	3.590	41
	CA	80827	4.331	656.505	58.681	3.397	63
	CB	74636	-939.2800	365.087	63.724	4.551	183
	N	85445	0.000	416.964	116.296	4.070	305
THR	H	78673	0.02	21.7	8.226	0.631	685
	HA	49532	0.87	7.468	4.448	0.476	296
	HB	45117	0.087	71.587	4.169	0.629	94
	HG1	1865	-1.783	11.01	5.146	1.450	28
	MG	45162	-12.1	16.3	1.139	0.272	594
	C	49747	4.780	185.918	174.461	3.866	38
	CA	69372	0.971	92.659	62.198	2.717	132
	CB	63984	-939.2800	629.206	69.603	5.174	171
	CG2	38940	7.177	175.6	21.591	1.842	127
	N	75492	0.0	402	115.373	6.064	82
TRP	H	16992	3.421	17.315	8.263	0.782	111
	HA	10930	2.043	172.573	4.688	1.692	2
	HB2	10282	0.42	5.35	3.177	0.346	157
	HB3	9988	-0.3776	7.972	3.118	0.371	156
	HD1	9072	1.880	10.75	7.128	0.360	145
	HE1	10328	-1.279	131.711	10.098	1.377	50
	HE3	7856	1.85	12.233	7.303	0.513	139
	HH2	7808	2.84	10.900	6.958	0.446	131
	HZ2	8482	2.63	10.81	7.270	0.403	124
	HZ3	7575	0.76	8.898	6.856	0.462	97
	C	10278	2.500	184.30	176.038	5.550	12
	CA	14392	2.966	362.099	57.746	4.481	14
	CB	13247	1.6	328.795	30.037	4.445	23
	CD1	5807	30.236	183.141	126.351	4.292	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	5134	-6.333	160.818	123.561	4.876	23
	CZ2	5534	7.107	159.041	114.072	4.430	33
	CZ3	4878	-8.702	161.540	121.173	4.555	23
	N	15660	6.712	423.160	121.618	5.716	15
	NE1	8472	0.53	435.960	129.275	5.972	37
TYR	H	44388	0.02	12.34	8.284	0.734	222
	HA	27801	0.442	7.160	4.608	0.558	231
	HB2	25793	-21.230	23.28	2.898	0.456	221
	HB3	25144	-21.230	23.28	2.835	0.474	268
	HD1	22087	0.190	10.5	6.921	0.365	264
	HD2	18949	0.5522	10.499	6.918	0.369	227
	HE1	20917	0.08	11.8	6.691	0.301	188
	HE2	18060	0.43	11.7	6.691	0.311	162
	HH	497	-0.788	31	9.051	2.090	5
	C	27299	2.200	184.78	175.406	4.336	23
	CA	37864	2.200	357.681	58.130	2.990	29
	CB	34991	18.38	338.686	39.274	2.978	58
	CD1	13637	19.40	141.572	132.392	5.203	70
	CD2	9359	3.492	139.644	132.404	5.131	54
	CE1	13374	40.435	182.764	117.740	4.003	113
	CE2	9233	34.1221	154.10	117.788	3.196	73
	CG	480	7.113	175.115	128.267	12.396	7
	CZ	351	6.839	165.718	155.886	12.449	3
	N	41750	0.2	818	120.666	10.910	38
VAL	H	95216	-0.41	15.050	8.266	0.673	446
	H1	1	8.025	8.025	8.025
	HA	60092	-2.83	54.971	4.165	0.621	135
	HB	55773	-27.480	31.75	1.981	0.437	439
	MG1	56893	-27.2	24.20	0.819	0.330	646
	MG2	55986	-27.2	56.56	0.802	0.417	319
	C	61556	1	205.699	175.646	3.247	36
	CA	84534	-17.046	362.057	62.496	3.139	116
	CB	78105	15.597025	331.747	32.692	2.206	164
	CG1	50914	-7.4	321.185	21.528	2.329	94
	CG2	49241	-5.648	320.420	21.345	2.425	96
	N	92331	0.2	529	121.141	6.935	100