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	113923	-0.914	131.25	8.196	0.875	151
	H1	1	7.401	7.401	7.401
	HA	68854	-2.52	17.870	4.243	0.439	1342
	HN	1	8.32	8.32	8.320
	MB	67122	-14.040	11.3746	1.352	0.277	1213
	C	73653	0.037	187.2	177.745	3.432	48
	CA	99900	17.007	354.698	53.133	2.598	101
	CB	95053	-40.993	318.868	19.024	2.819	221
	N	109818	0.049	766	123.397	5.584	129
ARG	H	74484	0.011	178	8.239	0.967	56
	HA	46744	1.212	18.431	4.288	0.469	533
	HB2	42121	-4.78	27.530	1.789	0.314	519
	HB3	39720	-2.880	27.530	1.760	0.317	578
	HD2	36815	-6.44	5.0	3.107	0.262	738
	HD3	33512	-0.690	44.092	3.094	0.359	401
	HE	12405	1.150	116.661	7.439	2.670	7
	HG2	37463	-1.45	4.2	1.558	0.283	684
	HG3	34714	-1.298	5.47	1.541	0.297	727
	HH11	1022	4.41	11.7	6.930	0.566	24
	HH12	784	4.41	10.727	6.877	0.532	18
	HH21	879	1.233	11.352	6.823	0.640	19
	HH22	725	1.233	60.1410	6.901	2.078	1
	C	45639	0.174	184.96	176.427	3.118	14
	CA	64052	8.369	358.124	56.756	3.128	66
	CB	59347	15.013	329.120	30.664	2.367	179
	CD	32308	18.9350	342.642	43.197	2.748	48
	CG	32133	0.000	328.290	27.244	2.861	59
	CZ	913	43.199	184.497	160.091	6.873	11
	N	70056	0.125	433.808	120.870	4.505	123
	NE	7681	-23.150	166.804	89.840	13.434	62
	NH1	310	6.450	124.7890	78.774	13.464	6
	NH2	268	66.2	128.470	78.767	13.988	7
ASN	H	61329	0.008	118.641	8.352	1.855	31
	HA	38370	0.896	18.628	4.660	0.367	495
	HB2	35807	-0.827	16.333	2.798	0.341	537
	HB3	34540	-0.948	5.958	2.742	0.356	576
	HD21	26515	0.687	111.320	7.334	0.816	53
	HD22	26177	0.905	111.320	7.146	0.832	118
	C	38470	0.114	187.551	175.208	3.296	21
	CA	53783	2.200	354.022	53.518	3.220	39
	CB	50775	1.9620	342.798	38.704	3.270	55
	CG	3131	0.000	185.503	176.253	8.552	12
	N	58307	0.041	426.314	118.944	5.176	47
	ND2	22968	21.038	1114.29	112.874	11.918	12
ASP	H	88067	-0.35	25.876	8.295	0.578	761
	H1	1	8.133	8.133	8.133
	HA	53766	-3.75	8.66	4.582	0.323	789
	HB2	49846	-5.2	37.4	2.715	0.485	112
	HB3	47740	-1.46	37.2	2.666	0.492	132
	HD2	24	0.968	12.30	5.597	3.123
	C	56189	0.106	184.14	176.356	3.339	28
	CA	77153	5.630	354.531	54.664	2.574	88
	CB	72810	9.7	341.273	40.880	2.384	193
	CG	1223	2.637	188.215	177.382	17.393	15
	N	85165	0.061	428.093	120.730	4.442	138
CYS	H	29117	3.723	12.660	8.372	0.692	174
	HA	22214	-9.858	43.5	4.677	0.931	75
	HB2	21305	-39.82	363.580	3.112	5.954	46
	HB3	20740	-44.2	363.580	3.038	5.401	43
	HG	309	-1.830	10.700	2.055	1.385	6
	C	14136	1.000	187.591	174.723	3.249	10
	CA	21437	30.6688	90.374	57.965	3.492	24
	CB	20353	17.850	111.008	33.458	6.664	21
	N	23766	-147	628	120.336	16.353	82
GLN	H	65223	0.000	122.824	8.242	1.797	24
	HA	38851	0.000	29.948	4.265	0.471	382
	HB2	35023	-1.514	16.302	2.042	0.283	431
	HB3	33229	-1.4980	20.9	2.014	0.318	401
	HE21	24383	-3.41	23.893	7.220	0.497	206
	HE22	24090	0.000	113.695	7.038	0.842	41
	HG2	32521	-1.76	33.5990	2.313	0.327	393
	HG3	30103	-1.395	34.946	2.294	0.351	441
	C	41522	0.069	1755.998	176.307	8.448	16
	CA	56973	1.733	356.830	56.519	2.503	55
	CB	52948	1.843	328.286	29.172	2.367	176
	CD	3120	6.789	190.624	179.336	7.005	7
	CG	29485	0.000	333.032	33.799	2.412	50
	N	63044	0.000	418.059	120.041	4.315	124
	NE2	21961	33.9	412.160	111.877	2.883	75
GLU	H	113862	0.008	123.2260	8.330	0.783	292
	HA	70121	0.433	17.906	4.239	0.412	1249
	HB2	63041	-1.470	16.020	2.017	0.227	813
	HB3	59168	-1.633	15.986	1.995	0.233	776
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	57840	-0.674	4.69	2.264	0.218	970
	HG3	53773	-0.10	4.69	2.246	0.221	868
	C	73671	0.074	184.71	176.834	3.936	46
	CA	99543	1.056	360.826	57.304	3.053	87
	CB	92751	9.08	330.834	29.987	2.897	149
	CD	1304	0.000	198.609	181.315	13.131	8
	CG	52698	6.16	337.230	36.135	2.780	71
	N	110418	0.044	422.043	120.767	4.419	155
GLY	H	112970	-15.3	121.881	8.327	0.848	525
	H1	2	8.373	8.677	8.525	0.215
	HA2	67501	-3.4	8.64	3.958	0.396	1111
	HA3	63940	-3.936	43.9930	3.890	0.429	919
	C	71375	1.000	189.533	173.834	3.447	68
	CA	99311	2.200	344.994	45.361	2.048	196
	N	107847	0.2	791	109.637	6.364	310
HIS	H	31258	-0.3	177.991	8.258	1.199	45
	H2	1	7.839	7.839	7.839
	HA	20194	0.676	11.38	4.614	0.548	253
	HB2	18737	-2.168	45.897	3.150	1.052	134
	HB3	18148	-6.2	38.5	3.093	1.026	141
	HD1	1169	-15	86.5	9.765	8.042	29
	HD2	12999	-25.85	67.8	7.132	3.089	90
	HE1	10134	-26.6	134.811	7.842	2.415	90
	HE2	442	-15	76.4	10.975	7.438	11
	C	19235	1.000	184.204	175.129	4.419	16
	CA	27568	11.40	355.084	56.480	3.204	68
	CB	25737	13.496	329.046	30.319	2.986	84
	CD2	8599	7.19	159.946	119.927	5.410	59
	CE1	6708	8.198	166.282	137.263	5.418	62
	CG	350	18.669	139.83	131.563	8.510	3
	N	29600	0.2	427.146	119.699	5.015	49
	ND1	946	31.026	261.013	188.944	34.860	2
	NE2	835	17.0	257.572	180.734	19.873	21
ILE	H	76531	0.008	11.871	8.256	0.686	408
	HA	47228	-9.0	173.538	4.164	0.960	7
	HB	44205	-2.442	38.700	1.784	0.386	258
	HG12	39892	-10.1	5.56	1.263	0.445	319
	HG13	38351	-10.1	9.71	1.196	0.476	289
	MD	46133	-4.15	13.891	0.674	0.323	743
	MG	42343	-3.919	6.23	0.770	0.301	685
	C	48771	0	187.551	175.835	4.202	32
	CA	67337	20.877	362.184	61.629	3.226	69
	CB	62312	-34.477	339.785	38.555	2.757	120
	CD1	42347	1.358	314.600	13.479	3.240	118
	CG1	36449	8.0	329.288	27.759	3.163	178
	CG2	38844	0.79	317.615	17.591	3.081	133
	N	74025	0.0000	531	121.433	5.808	146
LEU	H	127832	-0.3	119.596	8.217	0.717	433
	H1	6	7.340	8.484	8.204	0.446
	HA	77967	0.000	119.411	4.300	0.625	90
	HB2	71176	-1.825	15.747	1.607	0.366	855
	HB3	68137	-1.825	1579.0	1.548	6.055	1
	HG	62283	-2.08	26.85	1.503	0.364	673
	HN	2	7.62	7.76	7.690	0.099
	MD1	74234	-3.42	30.176	0.747	0.337	1090
	MD2	71514	-3.42	24.59	0.729	0.389	664
	C	81520	0.071	189.78	177.011	3.404	32
	CA	112138	1.056	158.320	55.644	2.201	224
	CB	103930	7.439	93.180	42.209	1.985	733
	CD1	65673	0.438	120.700	24.644	1.992	249
	CD2	62730	0.280	116.300	24.128	2.062	189
	CG	55612	0.000	75.280	26.802	1.452	432
	N	123078	0.044	627	121.961	7.185	126
LYS	H	107542	0.002	123.7085	8.189	1.476	36
	HA	67691	-0.118	33.308	4.256	0.463	641
	HB2	60545	-1.416	10.94	1.775	0.263	987
	HB3	56879	-3.038	9.43	1.748	0.278	946
	HD2	48283	-1.6800	119.620	1.607	0.608	41
	HD3	43360	-2.02	29.047	1.598	0.269	639
	HE2	47529	-0.493	42.02	2.911	0.279	572
	HE3	41910	-0.046	7.344	2.904	0.220	891
	HG2	54468	-1.654	8.362	1.364	0.270	1092
	HG3	50270	-1.83	5.575	1.350	0.278	1049
	HZ	5	7.666	7.989	7.826	0.158
	C	65753	0.112	996.253	176.625	5.172	39
	CA	91255	1.155	359.222	56.936	3.007	81
	CB	84850	-26.686	332.988	32.763	2.718	128
	CD	44622	0.0000	329.284	28.992	2.497	89
	CE	42922	-0.130	342.334	41.920	2.866	77
	CG	47557	0.0000	325.487	24.946	2.939	102
	N	101537	0.041	427.245	121.075	4.686	164
	NZ	387	1.950	177.2	51.086	33.459	4
	QZ	1877	-10.9	10.506	7.359	0.997	48
MET	H	30110	-0.21	177	8.258	1.143	24
	H1	1	8.237	8.237	8.237
	H2	1	8.279	8.279	8.279
	HA	19219	-0.93	313.565	4.409	2.281	1
	HB2	17137	-27.312	33.750	2.025	0.556	97
	HB3	16085	-27.312	12.94	1.996	0.502	125
	HG2	15666	-33.86	32.7	2.381	1.375	51
	HG3	14789	-33.86	31.7	2.357	1.481	49
	ME	12491	-24.86	10.2000	1.788	1.444	89
	C	20027	2.200	185.212	176.196	3.132	7
	CA	28098	25.7283	85.327	56.113	2.266	67
	CB	25840	0.2	332.173	32.955	3.010	60
	CE	11449	0.000	317.645	17.228	3.924	56
	CG	13735	2.30	332.686	32.060	3.049	33
	N	29411	0.000	428.252	120.153	4.879	51
PHE	H	54503	-0.5	12.357	8.330	0.726	362
	HA	33425	1.33	59.70	4.612	0.709	31
	HB2	31072	-0.463	17.145	2.993	0.386	392
	HB3	30262	-0.212	12.72	2.935	0.395	447
	HD1	25615	0.603	12.154	7.038	0.392	257
	HD2	21784	0.603	12.154	7.040	0.402	213
	HE1	22264	-2.838	14.080	7.063	0.441	186
	HE2	19154	0	12.9	7.063	0.435	174
	HZ	15496	-7.14	43.623	6.994	0.695	124
	C	34249	0.088	184.929	175.444	2.857	15
	CA	47414	4.917	363.618	58.094	3.583	46
	CB	44276	2.161	341.700	39.901	3.336	58
	CD1	15575	7.160	148.7280	131.210	5.674	73
	CD2	10947	7.160	140.309	131.351	4.323	37
	CE1	13490	0.000	149.609	130.348	5.654	65
	CE2	9486	7.307	149.609	130.545	4.037	39
	CG	555	0.0000	156.3	137.197	11.760	5
	CZ	10022	7.351	165.611	129.036	4.097	37
	N	52106	0.067	422.843	120.401	5.388	76
PRO	H	21	7.264	9.521	8.474	0.549
	H2	5	8.070	9.673	8.756	0.710
	HA	38461	0.636	135.80	4.386	0.759	54
	HB2	35339	-1.501	16.256	2.069	0.375	590
	HB3	34273	-3.48	6.10	1.997	0.379	630
	HD2	32425	-6.56	7.67	3.637	0.437	489
	HD3	31275	-6.56	8.353	3.604	0.457	586
	HG2	31528	-2.35	7.395	1.918	0.339	766
	HG3	29279	-1.520	4.92	1.896	0.348	705
	C	38035	0	183.517	176.669	3.900	31
	CA	53086	0	363.087	63.316	3.298	108
	CB	49139	0	333.586	31.871	2.855	82
	CD	29102	1.155	350.648	50.338	3.007	66
	CG	29148	2.436	327.402	27.267	3.584	48
	N	3508	0.140	430	134.904	19.592	39
SER	H	96064	-15.3	116.95709	8.276	0.683	428
	H1	1	7.930	7.930	7.930
	HA	58542	1.277	58.739	4.474	0.464	556
	HB2	53259	0.61	9.182	3.867	0.274	838
	HB3	49343	0.61	41.7	3.844	0.333	586
	HG	1193	0.13	11.36	5.349	1.241	24
	HN	1	7.91	7.91	7.910
	C	61807	0.000	197.1	174.550	3.497	46
	CA	85967	4.331	656.505	58.664	3.325	63
	CB	79396	-939.2800	365.087	63.723	4.434	191
	N	92458	0.000	416.964	116.321	4.049	333
THR	H	83578	0.0000	21.7	8.226	0.629	706
	H1	1	8.810	8.810	8.810
	HA	51104	0.87	7.468	4.449	0.475	304
	HB	46522	0.087	71.587	4.168	0.622	101
	HG1	1932	-1.783	11.01	5.126	1.459	26
	MG	46903	-12.1	16.3	1.138	0.271	614
	C	52647	4.780	185.918	174.455	3.780	39
	CA	73197	0.971	92.659	62.193	2.704	139
	CB	67524	-939.2800	629.206	69.610	5.048	171
	CG2	40771	7.177	175.6	21.582	1.822	133
	N	80474	0.0	402	115.389	6.009	90
TRP	H	18129	3.421	17.315	8.262	0.783	114
	HA	11292	2.043	172.573	4.688	1.667	2
	HB2	10626	0.42	5.35	3.175	0.346	161
	HB3	10318	-0.3776	7.972	3.115	0.372	155
	HD1	9337	1.880	10.75	7.127	0.361	147
	HE1	10782	-1.279	131.711	10.099	1.353	54
	HE3	8065	1.85	12.233	7.301	0.514	152
	HH2	8014	2.84	10.900	6.960	0.443	134
	HZ2	8721	2.63	10.81	7.270	0.401	126
	HZ3	7783	0.76	8.898	6.857	0.459	99
	C	10850	2.500	184.30	176.043	5.421	12
	CA	15151	2.966	362.099	57.726	4.410	16
	CB	13944	1.6	328.795	30.029	4.363	23
	CD1	5999	30.236	183.141	126.338	4.256	26
	CD2	212	1.578	155.174	126.836	14.281	3
	CE2	285	56.4176	177.710	137.384	9.171	6
	CE3	4996	-10.872	174.807	120.202	5.275	30
	CG	298	4.174	129.700	110.326	8.531	4
	CH2	5290	-6.333	160.818	123.551	4.827	25
	CZ2	5712	7.107	159.041	114.086	4.380	33
	CZ3	5025	-8.702	161.540	121.173	4.499	23
	N	16781	6.712	423.160	121.629	5.811	20
	NE1	8889	0.53	435.960	129.283	5.844	38
TYR	H	47611	0.02	117.5936	8.281	0.885	76
	H1	1	8.359	8.359	8.359
	HA	28773	0.442	7.160	4.606	0.557	240
	HB2	26646	-21.230	23.28	2.897	0.453	231
	HB3	25950	-21.230	23.28	2.835	0.470	275
	HD1	22718	0.190	10.5	6.920	0.365	273
	HD2	19522	0.5522	10.499	6.918	0.368	237
	HE1	21514	0.08	11.8	6.690	0.301	196
	HE2	18608	0.43	11.7	6.692	0.311	174
	HH	523	-0.788	31	9.021	2.096	5
	C	28929	2.200	184.78	175.408	4.238	23
	CA	39988	2.200	357.681	58.128	2.961	31
	CB	36884	18.38	338.686	39.263	2.939	62
	CD1	14041	19.40	141.572	132.393	5.140	72
	CD2	9626	3.492	139.7599743	132.408	5.075	56
	CE1	13802	40.435	182.764	117.743	3.945	114
	CE2	9528	34.1221	154.10	117.795	3.151	74
	CG	507	7.113	175.115	128.312	12.077	7
	CZ	373	6.839	165.718	156.018	12.096	3
	N	44994	0.2	818	120.641	10.577	40
VAL	H	100908	-0.41	15.050	8.266	0.671	472
	H1	2	8.025	8.194	8.110	0.120
	HA	62038	-2.83	54.971	4.166	0.619	141
	HB	57516	-27.480	31.75	1.980	0.433	457
	MG1	59359	-27.2	24.20	0.817	0.331	660
	MG2	58364	-27.2	56.56	0.801	0.413	345
	C	64899	1	205.699	175.640	3.192	36
	CA	88861	-17.046	362.057	62.483	3.119	120
	CB	82048	15.597025	331.747	32.691	2.185	168
	CG1	53414	-7.4	321.185	21.518	2.296	100
	CG2	51591	-5.648	320.420	21.340	2.393	99
	N	98085	0.2	529	121.160	6.827	110