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	114997	-0.914	131.25	8.196	0.872	154
	H1	1	7.401	7.401	7.401
	HA	69223	-2.52	17.870	4.244	0.439	1352
	HN	1	8.32	8.32	8.320
	MB	67464	-14.040	11.3746	1.352	0.277	1215
	C	74403	0.037	187.2	177.743	3.419	50
	CA	100804	17.007	354.698	53.130	2.592	101
	CB	95937	-40.993	318.868	19.025	2.811	222
	N	111005	0.049	766	123.401	5.565	130
ARG	H	74975	0.011	178	8.239	0.965	57
	HA	46907	1.212	18.431	4.288	0.468	540
	HB2	42273	-4.78	27.530	1.789	0.314	525
	HB3	39863	-2.880	27.530	1.760	0.317	583
	HD2	36956	-6.44	5.0	3.107	0.262	742
	HD3	33644	-0.690	44.092	3.094	0.359	402
	HE	12454	1.150	116.661	7.438	2.665	7
	HG2	37599	-1.45	4.2	1.557	0.282	691
	HG3	34848	-1.298	5.47	1.541	0.296	744
	HH11	1024	4.41	11.7	6.931	0.573	23
	HH12	786	4.41	10.727	6.880	0.544	18
	HH21	881	1.233	11.352	6.826	0.653	20
	HH22	727	1.233	60.1410	6.905	2.078	1
	C	45963	0.174	184.96	176.425	3.112	15
	CA	64474	8.369	358.124	56.755	3.122	67
	CB	59729	15.013	329.120	30.667	2.365	182
	CD	32467	18.9350	342.642	43.197	2.742	49
	CG	32281	0.000	328.290	27.244	2.857	60
	CZ	940	43.199	184.497	160.080	6.775	11
	N	70573	0.125	433.808	120.872	4.498	125
	NE	7732	-23.150	166.804	89.824	13.457	63
	NH1	320	6.450	124.7890	78.564	13.308	7
	NH2	270	66.2	128.470	78.737	13.940	7
ASN	H	61887	0.008	118.641	8.351	1.847	31
	HA	38564	0.896	18.628	4.660	0.368	502
	HB2	35978	-0.827	16.333	2.798	0.341	547
	HB3	34705	-0.948	5.958	2.742	0.358	584
	HD21	26614	0.687	111.320	7.334	0.816	55
	HD22	26275	0.905	111.320	7.145	0.831	118
	C	38856	0.114	187.551	175.208	3.283	21
	CA	54297	2.200	354.022	53.516	3.209	39
	CB	51239	1.9620	342.798	38.702	3.259	55
	CG	3178	0.000	185.503	176.258	8.492	12
	N	58916	0.041	426.314	118.937	5.183	49
	ND2	23079	21.038	1114.29	112.871	11.891	12
ASP	H	88884	-0.35	25.876	8.295	0.578	769
	H1	1	8.133	8.133	8.133
	HA	54018	-3.75	8.66	4.583	0.325	792
	HB2	50063	-5.2	37.4	2.715	0.485	125
	HB3	47949	-1.46	37.2	2.666	0.493	143
	HD2	25	0.968	12.30	5.578	3.059
	C	56716	0.106	184.14	176.354	3.327	28
	CA	77769	5.630	354.531	54.661	2.569	89
	CB	73361	9.7	341.273	40.878	2.379	194
	CG	1253	2.637	188.215	177.439	17.189	15
	N	86019	0.061	428.093	120.733	4.434	140
CYS	H	29295	3.723	12.660	8.371	0.692	174
	HA	22324	-9.858	43.5	4.677	0.930	77
	HB2	21408	-39.82	363.580	3.111	5.940	46
	HB3	20841	-44.2	363.580	3.037	5.388	43
	HG	313	-1.830	10.700	2.058	1.390	6
	C	14249	1.000	187.591	174.725	3.240	10
	CA	21581	30.6688	90.374	57.962	3.492	24
	CB	20485	17.850	111.008	33.462	6.662	21
	N	23943	-147	628	120.334	16.297	82
GLN	H	65839	0.000	122.824	8.242	1.789	24
	HA	39038	0.000	29.948	4.265	0.471	386
	HB2	35170	-1.514	16.302	2.042	0.283	431
	HB3	33371	-1.4980	20.9	2.014	0.318	407
	HE21	24471	-3.41	23.893	7.219	0.497	206
	HE22	24178	0.000	113.695	7.039	0.841	41
	HG2	32642	-1.76	33.5990	2.313	0.327	393
	HG3	30221	-1.395	34.946	2.294	0.351	441
	C	41881	0.069	1755.998	176.305	8.413	16
	CA	57429	1.733	356.830	56.516	2.499	55
	CB	53347	1.843	328.286	29.172	2.362	177
	CD	3157	6.789	190.624	179.340	6.964	7
	CG	29639	0.000	333.032	33.799	2.407	51
	N	63678	0.000	418.059	120.048	4.308	125
	NE2	22065	33.9	412.160	111.880	2.885	77
GLU	H	115045	0.008	123.2260	8.330	0.781	298
	HA	70465	0.433	17.906	4.240	0.413	1256
	HB2	63301	-1.470	16.020	2.018	0.229	812
	HB3	59413	-1.633	15.986	1.996	0.236	760
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	58051	-0.674	4.69	2.264	0.218	974
	HG3	53972	-0.10	4.69	2.246	0.221	873
	C	74430	0.074	184.71	176.832	3.920	46
	CA	100465	1.056	360.826	57.301	3.043	87
	CB	93552	9.08	330.834	29.988	2.890	151
	CD	1330	0.000	198.609	181.340	13.007	8
	CG	52959	6.16	337.230	36.133	2.776	72
	N	111614	0.044	422.043	120.769	4.407	156
GLY	H	114027	-15.3	121.881	8.327	0.847	533
	H1	2	8.373	8.677	8.525	0.215
	HA2	67896	-3.4	8.64	3.958	0.397	1122
	HA3	64321	-3.936	43.9930	3.891	0.431	923
	C	72119	1.000	189.533	173.835	3.434	70
	CA	100221	2.200	344.994	45.360	2.041	196
	N	108979	0.2	791	109.637	6.340	316
HIS	H	31544	-0.3	177.991	8.258	1.195	45
	H2	1	7.839	7.839	7.839
	HA	20283	0.676	11.38	4.614	0.548	255
	HB2	18821	-2.168	45.897	3.151	1.050	135
	HB3	18232	-6.2	38.5	3.093	1.024	141
	HD1	1177	-15	86.5	9.750	8.019	29
	HD2	13026	-25.85	67.8	7.132	3.086	90
	HE1	10154	-26.6	134.811	7.842	2.413	90
	HE2	445	-15	76.4	10.973	7.413	11
	C	19429	1.000	184.204	175.128	4.401	16
	CA	27801	11.40	355.084	56.476	3.197	69
	CB	25949	13.496	329.046	30.318	2.980	84
	CD2	8622	7.19	159.946	119.929	5.406	59
	CE1	6725	8.198	166.282	137.264	5.411	62
	CG	357	18.669	139.83	131.611	8.437	3
	N	29891	0.2	427.146	119.702	5.009	51
	ND1	952	31.026	261.013	188.490	35.214	2
	NE2	836	17.0	257.572	180.711	19.873	21
ILE	H	77176	0.008	11.871	8.256	0.685	415
	HA	47437	-9.0	173.538	4.164	0.959	10
	HB	44394	-2.442	38.700	1.785	0.387	265
	HG12	40035	-10.1	5.56	1.262	0.445	319
	HG13	38488	-10.1	9.71	1.196	0.475	292
	MD	46362	-4.15	13.891	0.674	0.323	748
	MG	42510	-3.919	6.23	0.770	0.301	686
	C	49145	0	187.551	175.836	4.189	32
	CA	67846	20.877	362.184	61.627	3.221	70
	CB	62760	-34.477	339.785	38.557	2.754	122
	CD1	42607	1.358	314.600	13.477	3.232	119
	CG1	36631	8.0	329.288	27.759	3.157	179
	CG2	39048	0.79	317.615	17.591	3.075	135
	N	74691	0.0000	531	121.436	5.807	148
LEU	H	128760	-0.3	119.596	8.217	0.716	434
	H1	6	7.340	8.484	8.204	0.446
	HA	78262	0.000	119.411	4.300	0.625	101
	HB2	71434	-1.825	15.747	1.607	0.366	865
	HB3	68377	-1.825	1579.0	1.548	6.044	1
	HG	62475	-2.08	26.85	1.502	0.364	671
	HN	2	7.62	7.76	7.690	0.099
	MD1	74557	-3.42	30.176	0.746	0.337	1093
	MD2	71780	-3.42	24.59	0.729	0.389	666
	C	82141	0.071	189.78	177.010	3.395	32
	CA	112899	1.056	158.320	55.642	2.199	225
	CB	104614	7.439	93.180	42.210	1.984	737
	CD1	66052	0.438	120.700	24.643	1.989	251
	CD2	63030	0.280	116.300	24.127	2.061	189
	CG	55884	0.000	75.280	26.801	1.451	434
	N	124073	0.044	627	121.963	7.192	136
LYS	H	108403	0.002	123.7085	8.189	1.471	36
	HA	68004	-0.118	33.308	4.256	0.464	656
	HB2	60767	-1.416	10.94	1.775	0.264	993
	HB3	57094	-3.038	9.43	1.749	0.280	954
	HD2	48430	-1.6800	119.620	1.607	0.607	41
	HD3	43498	-2.02	29.047	1.597	0.269	641
	HE2	47669	-0.493	42.02	2.911	0.279	573
	HE3	42041	-0.046	7.344	2.904	0.220	893
	HG2	54640	-1.654	8.362	1.364	0.270	1094
	HG3	50438	-1.83	5.575	1.350	0.278	1054
	HZ	5	7.666	7.989	7.826	0.158
	C	66353	0.112	996.253	176.624	5.151	39
	CA	92014	1.155	359.222	56.932	3.001	82
	CB	85488	-26.686	332.988	32.763	2.713	129
	CD	44835	0.0000	329.284	28.992	2.491	89
	CE	43113	-0.130	342.334	41.919	2.861	77
	CG	47784	0.0000	325.487	24.944	2.932	102
	N	102444	0.041	427.245	121.081	4.678	170
	NZ	419	1.950	177.2	49.694	32.518	4
	QZ	1882	-10.9	10.506	7.356	0.999	48
MET	H	30326	-0.21	177	8.257	1.141	24
	H1	1	8.237	8.237	8.237
	H2	1	8.279	8.279	8.279
	HA	19284	-0.93	313.565	4.409	2.277	1
	HB2	17186	-27.312	33.750	2.025	0.555	97
	HB3	16136	-27.312	12.94	1.996	0.501	125
	HG2	15715	-33.86	32.7	2.381	1.373	51
	HG3	14838	-33.86	31.7	2.357	1.479	49
	ME	12541	-24.86	10.2000	1.788	1.442	90
	C	20160	2.200	185.212	176.197	3.126	7
	CA	28261	25.7283	85.327	56.112	2.266	68
	CB	25982	0.2	332.173	32.954	3.007	60
	CE	11505	0.000	317.645	17.229	3.919	57
	CG	13791	2.30	332.686	32.060	3.045	33
	N	29641	0.000	428.252	120.154	4.870	51
PHE	H	54982	-0.5	12.357	8.329	0.726	366
	HA	33587	1.33	59.70	4.613	0.710	37
	HB2	31216	-0.463	17.145	2.994	0.387	403
	HB3	30406	-0.212	12.72	2.936	0.398	451
	HD1	25683	0.603	12.154	7.037	0.393	257
	HD2	21849	0.603	12.154	7.040	0.402	213
	HE1	22315	-2.838	14.080	7.063	0.441	187
	HE2	19202	0	12.9	7.064	0.435	177
	HZ	15534	-7.14	43.623	6.994	0.694	125
	C	34512	0.088	184.929	175.444	2.850	15
	CA	47735	4.917	363.618	58.095	3.576	46
	CB	44571	2.161	341.700	39.900	3.328	59
	CD1	15625	7.160	148.7280	131.211	5.665	73
	CD2	10969	7.160	140.309	131.351	4.318	37
	CE1	13531	0.000	149.609	130.353	5.646	65
	CE2	9498	7.307	149.609	130.546	4.034	39
	CG	559	0.0000	156.3	137.214	11.720	5
	CZ	10060	7.351	165.611	129.043	4.092	37
	N	52585	0.067	422.843	120.402	5.374	76
PRO	H	21	7.264	9.521	8.474	0.549
	H2	5	8.070	9.673	8.756	0.710
	HA	38666	0.636	135.80	4.386	0.758	55
	HB2	35520	-1.501	16.256	2.070	0.376	600
	HB3	34454	-3.48	6.10	1.997	0.380	642
	HD2	32550	-6.56	7.67	3.637	0.437	489
	HD3	31399	-6.56	8.353	3.603	0.457	587
	HG2	31652	-2.35	7.395	1.917	0.339	764
	HG3	29399	-1.520	4.92	1.896	0.348	710
	C	38461	0	183.517	176.669	3.880	31
	CA	53650	0	363.087	63.315	3.283	108
	CB	49641	0	333.586	31.871	2.846	83
	CD	29295	1.155	350.648	50.337	2.998	66
	CG	29349	2.436	327.402	27.265	3.573	48
	N	3583	0.140	430	134.942	19.394	39
SER	H	96902	-15.3	116.95709	8.276	0.682	433
	H1	1	7.930	7.930	7.930
	HA	58834	1.277	58.739	4.475	0.465	565
	HB2	53512	0.61	9.182	3.868	0.276	837
	HB3	49589	0.61	41.7	3.845	0.337	593
	HG	1195	0.13	11.36	5.349	1.240	24
	HN	1	7.91	7.91	7.910
	C	62321	0.000	197.1	174.550	3.486	47
	CA	86659	4.331	656.505	58.663	3.315	64
	CB	80033	-939.2800	365.087	63.724	4.418	192
	N	93323	0.000	416.964	116.325	4.042	337
THR	H	84316	0.0000	21.7	8.226	0.629	710
	H1	1	8.810	8.810	8.810
	HA	51355	0.87	7.468	4.449	0.475	309
	HB	46717	0.087	71.587	4.169	0.621	102
	HG1	1934	-1.783	11.01	5.124	1.461	26
	MG	47097	-12.1	16.3	1.138	0.271	622
	C	53139	4.780	185.918	174.455	3.765	39
	CA	73838	0.971	92.659	62.190	2.700	139
	CB	68073	-939.2800	629.206	69.612	5.030	171
	CG2	41016	7.177	175.6	21.582	1.819	133
	N	81296	0.0	402	115.391	6.009	94
TRP	H	18257	3.421	17.315	8.262	0.783	114
	HA	11362	2.043	172.573	4.690	1.663	2
	HB2	10693	0.42	5.35	3.176	0.347	166
	HB3	10385	-0.3776	7.972	3.116	0.374	158
	HD1	9383	1.880	10.75	7.127	0.360	150
	HE1	10849	-1.279	131.711	10.099	1.351	54
	HE3	8090	1.85	12.233	7.301	0.514	152
	HH2	8035	2.84	10.900	6.960	0.443	134
	HZ2	8741	2.63	10.81	7.270	0.401	127
	HZ3	7806	0.76	8.898	6.857	0.458	100
	C	10936	2.500	184.30	176.039	5.402	12
	CA	15260	2.966	362.099	57.721	4.398	16
	CB	14051	1.6	328.795	30.028	4.349	23
	CD1	6022	30.236	183.141	126.338	4.250	26
	CD2	217	1.578	155.174	126.912	14.124	3
	CE2	293	56.4176	177.710	137.353	9.147	6
	CE3	5010	-10.872	174.807	120.203	5.268	30
	CG	301	4.174	129.700	110.357	8.494	4
	CH2	5306	-6.333	160.818	123.552	4.820	25
	CZ2	5731	7.107	159.041	114.087	4.373	33
	CZ3	5038	-8.702	161.540	121.174	4.493	23
	N	16909	6.712	423.160	121.631	5.799	20
	NE1	8947	0.53	435.960	129.284	5.827	38
TYR	H	48025	0.02	117.5936	8.280	0.883	77
	H1	1	8.359	8.359	8.359
	HA	28924	0.442	7.160	4.606	0.557	243
	HB2	26773	-21.230	23.28	2.898	0.453	233
	HB3	26077	-21.230	23.28	2.836	0.470	278
	HD1	22783	0.190	10.5	6.920	0.365	274
	HD2	19576	0.5522	10.499	6.918	0.368	237
	HE1	21564	0.08	11.8	6.690	0.301	196
	HE2	18652	0.43	11.7	6.692	0.311	175
	HH	524	-0.788	31	9.021	2.094	5
	C	29206	2.200	184.78	175.407	4.221	23
	CA	40351	2.200	357.681	58.125	2.954	31
	CB	37194	18.38	338.686	39.263	2.932	62
	CD1	14088	19.40	141.572	132.395	5.132	73
	CD2	9649	3.492	139.7599743	132.409	5.070	56
	CE1	13839	40.435	182.764	117.744	3.940	114
	CE2	9549	34.1221	154.10	117.795	3.148	74
	CG	511	7.113	175.115	128.331	12.032	7
	CZ	377	6.839	165.718	156.031	12.032	3
	N	45430	0.2	818	120.643	10.533	40
VAL	H	101702	-0.41	15.050	8.266	0.671	477
	H1	2	8.025	8.194	8.110	0.120
	HA	62329	-2.83	54.971	4.166	0.620	150
	HB	57718	-27.480	31.75	1.981	0.436	468
	MG1	59584	-27.2	24.20	0.817	0.330	665
	MG2	58557	-27.2	56.56	0.801	0.412	349
	C	65454	1	205.699	175.641	3.181	36
	CA	89584	-17.046	362.057	62.481	3.113	120
	CB	82637	15.597025	331.747	32.693	2.186	170
	CG1	53671	-7.4	321.185	21.518	2.293	100
	CG2	51822	-5.648	320.420	21.340	2.390	100
	N	98938	0.2	529	121.163	6.830	115