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	110269	-0.914	131.25	8.196	0.885	146
	H1	1	7.401	7.401	7.401
	HA	67619	-2.52	17.870	4.243	0.439	1326
	HN	1	8.32	8.32	8.320
	MB	65908	-14.040	11.3746	1.352	0.278	1173
	C	71247	0.037	187.2	177.743	3.473	45
	CA	97048	17.007	354.698	53.141	2.618	97
	CB	92480	-40.993	318.868	19.027	2.844	220
	N	106179	0.049	766	123.385	5.646	125
ARG	H	72473	0.011	178	8.240	0.976	52
	HA	46127	1.212	12.57	4.288	0.464	563
	HB2	41563	-4.78	27.530	1.789	0.306	546
	HB3	39210	-2.880	27.530	1.760	0.318	568
	HD2	36378	-6.44	5.0	3.108	0.263	718
	HD3	33096	-0.690	44.092	3.094	0.361	396
	HE	12237	1.150	116.661	7.440	2.687	7
	HG2	37023	-1.45	4.2	1.558	0.282	683
	HG3	34283	-1.298	5.47	1.540	0.297	712
	HH11	1014	4.41	11.7	6.932	0.566	24
	HH12	776	4.41	10.727	6.880	0.533	18
	HH21	870	1.233	11.352	6.826	0.642	19
	HH22	718	1.233	60.1410	6.904	2.088	1
	C	44620	0.174	184.96	176.427	3.142	14
	CA	62709	8.369	358.124	56.761	3.146	66
	CB	58116	15.013	329.120	30.666	2.379	171
	CD	31861	18.9350	342.642	43.199	2.765	48
	CG	31673	0.000	328.290	27.245	2.877	58
	CZ	894	43.199	184.497	160.098	6.942	9
	N	68076	0.125	433.808	120.863	4.535	121
	NE	7584	-23.150	166.804	89.884	13.484	62
	NH1	306	6.450	124.7890	78.811	13.525	6
	NH2	264	66.2	128.470	78.739	13.965	7
ASN	H	59751	0.008	118.641	8.352	1.876	31
	HA	37814	0.896	7.110	4.659	0.359	520
	HB2	35273	-0.827	8.883	2.798	0.333	572
	HB3	34027	-0.948	5.958	2.742	0.356	571
	HD21	26166	0.687	111.320	7.335	0.819	53
	HD22	25830	0.905	111.320	7.144	0.835	117
	C	37519	0.114	187.551	175.215	3.326	21
	CA	52546	2.200	354.022	53.524	3.246	38
	CB	49602	1.9620	342.798	38.707	3.298	55
	CG	3064	0.000	185.503	176.241	8.643	12
	N	56740	0.041	426.314	118.937	5.212	43
	ND2	22647	21.038	1114.29	112.875	11.999	12
ASP	H	85909	-0.35	25.876	8.295	0.580	739
	H1	1	8.133	8.133	8.133
	HA	53011	-3.75	8.66	4.582	0.323	780
	HB2	49137	-5.2	37.4	2.715	0.488	107
	HB3	47104	-1.46	37.2	2.666	0.495	126
	HD2	23	0.968	12.30	5.509	3.163
	C	54878	0.106	184.14	176.357	3.370	28
	CA	75508	5.630	354.531	54.668	2.587	86
	CB	71260	9.7	341.273	40.879	2.399	189
	CG	1185	2.637	188.215	177.318	17.663	15
	N	83003	0.061	428.093	120.726	4.465	131
CYS	H	28573	3.723	12.660	8.373	0.693	166
	HA	21973	-9.858	43.5	4.677	0.934	73
	HB2	21070	-39.82	363.580	3.114	5.987	46
	HB3	20511	-44.2	363.580	3.039	5.431	43
	HG	300	-1.830	10.700	2.073	1.391	6
	C	13810	1.000	187.591	174.732	3.272	10
	CA	21012	30.6688	90.374	57.978	3.491	24
	CB	19955	17.850	111.008	33.449	6.660	21
	N	23240	-147	628	120.335	16.526	82
GLN	H	63375	0.000	122.824	8.243	1.818	23
	HA	38272	0.000	29.948	4.264	0.466	397
	HB2	34512	-1.514	10.461	2.042	0.273	465
	HB3	32746	-1.4980	20.9	2.014	0.318	393
	HE21	24061	-3.41	23.893	7.222	0.497	202
	HE22	23770	0.000	113.695	7.037	0.846	39
	HG2	32067	-1.76	33.5990	2.314	0.327	385
	HG3	29670	-1.395	34.946	2.294	0.352	425
	C	40459	0.069	1755.998	176.313	8.553	16
	CA	55645	1.733	356.830	56.526	2.515	55
	CB	51720	1.843	328.286	29.170	2.380	173
	CD	3059	6.789	190.624	179.335	7.072	7
	CG	29024	0.000	333.032	33.801	2.426	46
	N	61223	0.000	418.059	120.027	4.341	120
	NE2	21672	33.9	412.160	111.878	2.893	71
GLU	H	110885	0.008	123.2260	8.330	0.789	277
	HA	69083	0.433	8.02	4.239	0.409	1273
	HB2	62100	-1.470	4.82	2.018	0.220	886
	HB3	58319	-1.633	8.095	1.995	0.226	832
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	57032	-0.674	4.69	2.264	0.219	947
	HG3	53016	-0.10	4.69	2.246	0.221	866
	C	71935	0.074	184.71	176.837	3.974	46
	CA	97386	1.056	360.826	57.309	3.072	87
	CB	90732	9.08	330.834	29.988	2.919	144
	CD	1260	0.000	198.609	181.275	13.353	8
	CG	51852	6.16	337.230	36.138	2.798	71
	N	107432	0.044	422.043	120.760	4.448	147
GLY	H	109520	-15.3	121.881	8.326	0.857	497
	H1	2	8.373	8.677	8.525	0.215
	HA2	66280	-3.4	8.64	3.958	0.397	1075
	HA3	62818	-3.936	43.9930	3.890	0.430	894
	C	69099	1.000	189.533	173.829	3.492	68
	CA	96556	2.200	344.994	45.364	2.069	193
	N	104422	0.2	791	109.637	6.442	299
HIS	H	30493	-0.3	177.991	8.257	1.208	43
	HA	19876	0.676	11.38	4.614	0.550	247
	HB2	18435	-2.168	45.897	3.152	1.060	134
	HB3	17852	-6.2	38.5	3.094	1.033	141
	HD1	1133	-15	86.5	9.827	8.160	29
	HD2	12786	-25.85	67.8	7.136	3.113	90
	HE1	9992	-26.6	134.811	7.842	2.429	84
	HE2	431	-15	76.4	11.026	7.523	11
	C	18805	1.000	184.204	175.132	4.460	16
	CA	26989	11.40	355.084	56.489	3.224	68
	CB	25214	13.496	329.046	30.318	3.002	84
	CD2	8447	7.19	159.946	119.921	5.447	59
	CE1	6597	8.198	166.282	137.264	5.458	62
	CG	338	18.669	139.83	131.549	8.650	3
	N	28864	0.2	427.146	119.697	5.034	47
	ND1	913	31.026	261.013	190.391	34.031	2
	NE2	815	17.0	257.572	180.599	19.890	21
ILE	H	74705	0.008	11.871	8.256	0.687	399
	HA	46527	-9.0	173.538	4.163	0.965	7
	HB	43553	-2.442	38.700	1.785	0.387	253
	HG12	39354	-10.1	5.56	1.264	0.445	309
	HG13	37816	-10.1	9.71	1.196	0.476	284
	MD	45398	-4.15	13.891	0.674	0.324	731
	MG	41756	-3.919	6.23	0.770	0.301	674
	C	47654	0	187.551	175.836	4.242	32
	CA	65917	20.877	362.184	61.635	3.236	68
	CB	61007	-34.477	339.785	38.552	2.768	118
	CD1	41592	1.358	314.600	13.486	3.259	118
	CG1	35842	8.0	329.288	27.762	3.182	177
	CG2	38195	0.79	317.615	17.596	3.102	129
	N	72177	0.0000	531	121.432	5.849	141
LEU	H	124517	-0.3	119.596	8.218	0.720	425
	H1	6	7.340	8.484	8.204	0.446
	HA	76843	0.000	119.411	4.300	0.623	92
	HB2	70189	-1.825	8.02	1.607	0.358	907
	HB3	67195	-1.825	1579.0	1.548	6.097	1
	HG	61456	-2.08	26.85	1.503	0.363	664
	HN	2	7.62	7.76	7.690	0.099
	MD1	73032	-3.42	30.176	0.747	0.337	1069
	MD2	70367	-3.42	24.59	0.729	0.390	638
	C	79482	0.071	189.78	177.013	3.436	32
	CA	109626	1.056	158.320	55.648	2.205	221
	CB	101669	7.439	93.180	42.211	1.988	711
	CD1	64491	0.438	120.700	24.651	1.993	246
	CD2	61633	0.280	116.300	24.130	2.067	186
	CG	54768	0.000	75.280	26.804	1.453	420
	N	119788	0.044	627	121.951	7.257	125
LYS	H	104586	0.002	123.7085	8.190	1.494	35
	HA	66550	-0.118	33.308	4.256	0.464	632
	HB2	59573	-1.416	10.94	1.775	0.263	967
	HB3	55967	-3.038	9.43	1.748	0.278	924
	HD2	47561	-1.6800	119.620	1.608	0.611	40
	HD3	42656	-2.02	29.047	1.597	0.269	619
	HE2	46836	-0.493	42.02	2.911	0.279	557
	HE3	41244	-0.046	7.344	2.904	0.220	872
	HG2	53638	-1.654	8.362	1.364	0.270	1076
	HG3	49490	-1.83	5.575	1.349	0.279	1028
	HZ	5	7.666	7.989	7.826	0.158
	C	64058	0.112	996.253	176.626	5.231	39
	CA	89072	1.155	359.222	56.942	3.027	80
	CB	82821	-26.686	332.988	32.764	2.738	126
	CD	43856	0.834	329.284	28.997	2.507	86
	CE	42209	-0.130	342.334	41.927	2.876	74
	CG	46705	12.109	325.487	24.952	2.955	100
	N	98597	0.041	427.245	121.065	4.713	158
	NZ	366	1.950	177.2	50.700	32.985	3
	QZ	1851	-10.9	10.506	7.355	1.003	47
MET	H	29437	-0.21	177	8.258	1.153	24
	H1	1	8.237	8.237	8.237
	HA	18984	-0.93	313.565	4.409	2.294	1
	HB2	16921	-27.312	33.750	2.026	0.558	94
	HB3	15884	-27.312	12.94	1.996	0.503	121
	HG2	15495	-33.86	32.7	2.381	1.382	51
	HG3	14625	-33.86	31.7	2.357	1.489	49
	ME	12307	-24.86	10.2000	1.788	1.454	89
	C	19588	2.200	185.212	176.196	3.154	7
	CA	27546	25.7283	85.327	56.116	2.268	64
	CB	25329	0.2	332.173	32.954	3.023	58
	CE	11273	0.000	317.645	17.235	3.947	56
	CG	13553	2.30	332.686	32.062	3.065	33
	N	28733	0.000	428.252	120.144	4.913	50
PHE	H	53079	-0.5	12.357	8.332	0.728	347
	HA	32911	1.33	59.70	4.613	0.708	30
	HB2	30589	-0.463	7.979	2.993	0.378	411
	HB3	29797	-0.212	12.72	2.936	0.396	440
	HD1	25301	0.603	12.154	7.039	0.392	253
	HD2	21492	0.603	12.154	7.040	0.403	212
	HE1	21974	-2.838	14.080	7.064	0.441	185
	HE2	18880	0	12.9	7.063	0.436	171
	HZ	15302	-7.14	43.623	6.995	0.696	122
	C	33483	0.088	184.929	175.446	2.873	13
	CA	46414	4.917	363.618	58.101	3.601	44
	CB	43346	2.161	341.700	39.904	3.358	57
	CD1	15388	7.160	148.7280	131.208	5.707	73
	CD2	10829	7.160	140.309	131.346	4.345	37
	CE1	13321	0.000	149.609	130.348	5.687	64
	CE2	9365	7.307	149.609	130.541	4.061	37
	CG	538	7.229	156.3	137.447	10.358	4
	CZ	9905	7.351	165.611	129.036	4.118	37
	N	50725	0.067	422.843	120.400	5.422	76
PRO	H	19	7.264	9.521	8.511	0.546
	H2	5	8.070	9.673	8.756	0.710
	HA	37825	0.636	135.80	4.386	0.761	52
	HB2	34824	-1.501	5.63	2.069	0.368	617
	HB3	33777	-3.48	6.10	1.997	0.380	624
	HD2	32013	-6.56	7.67	3.637	0.438	473
	HD3	30877	-6.56	8.353	3.603	0.458	574
	HG2	31131	-2.35	7.395	1.918	0.338	750
	HG3	28905	-1.520	4.92	1.895	0.348	697
	C	36675	0	183.517	176.665	3.964	31
	CA	51548	0	363.087	63.323	3.331	98
	CB	47796	0	333.586	31.872	2.890	81
	CD	28663	1.155	350.648	50.341	3.026	66
	CG	28657	2.436	327.402	27.272	3.610	48
	N	3238	0.140	430	134.731	20.364	39
SER	H	92788	-15.3	116.95709	8.275	0.684	418
	H1	1	7.930	7.930	7.930
	HA	57609	1.277	58.739	4.474	0.464	549
	HB2	52390	0.61	9.182	3.868	0.274	828
	HB3	48531	0.61	41.7	3.844	0.334	575
	HG	1112	0.13	11.36	5.383	1.173	26
	HN	1	7.91	7.91	7.910
	C	59775	0.000	197.1	174.554	3.543	42
	CA	83400	4.331	656.505	58.674	3.360	63
	CB	77042	-939.2800	365.087	63.725	4.489	186
	N	89153	0.000	416.964	116.314	4.076	317
THR	H	81302	0.0000	21.7	8.226	0.631	694
	HA	50297	0.87	7.468	4.448	0.475	299
	HB	45787	0.087	71.587	4.169	0.626	97
	HG1	1872	-1.783	11.01	5.142	1.451	27
	MG	46003	-12.1	16.3	1.138	0.271	607
	C	51199	4.780	185.918	174.459	3.822	38
	CA	71389	0.971	92.659	62.199	2.711	136
	CB	65848	-939.2800	629.206	69.605	5.107	171
	CG2	39857	7.177	175.6	21.590	1.829	130
	N	78190	0.0	402	115.381	6.049	89
TRP	H	17671	3.421	17.315	8.264	0.784	113
	HA	11139	2.043	172.573	4.688	1.677	2
	HB2	10479	0.42	5.35	3.175	0.346	159
	HB3	10176	-0.3776	7.972	3.115	0.373	152
	HD1	9240	1.880	10.75	7.127	0.361	146
	HE1	10614	-1.279	131.711	10.099	1.361	51
	HE3	7992	1.85	12.233	7.300	0.516	152
	HH2	7940	2.84	10.900	6.959	0.444	132
	HZ2	8629	2.63	10.81	7.270	0.401	125
	HZ3	7709	0.76	8.898	6.856	0.460	98
	C	10573	2.500	184.30	176.039	5.484	12
	CA	14817	2.966	362.099	57.740	4.443	15
	CB	13657	1.6	328.795	30.026	4.392	23
	CD1	5933	30.236	183.141	126.342	4.269	26
	CD2	205	1.578	155.174	126.759	14.513	3
	CE2	279	56.4176	177.710	137.361	9.268	6
	CE3	4954	-10.872	174.807	120.200	5.294	30
	CG	291	4.174	129.700	110.297	8.627	4
	CH2	5243	-6.333	160.818	123.557	4.842	25
	CZ2	5652	7.107	159.041	114.081	4.396	33
	CZ3	4985	-8.702	161.540	121.173	4.514	23
	N	16338	6.712	423.160	121.636	5.853	20
	NE1	8736	0.53	435.960	129.279	5.890	38
TYR	H	46279	0.02	12.34	8.281	0.732	249
	H1	1	8.359	8.359	8.359
	HA	28258	0.442	7.160	4.607	0.558	233
	HB2	26198	-21.230	23.28	2.898	0.455	224
	HB3	25533	-21.230	23.28	2.835	0.472	271
	HD1	22401	0.190	10.5	6.921	0.365	267
	HD2	19224	0.5522	10.499	6.918	0.368	231
	HE1	21198	0.08	11.8	6.691	0.300	190
	HE2	18307	0.43	11.7	6.691	0.310	165
	HH	502	-0.788	31	9.058	2.081	5
	C	28019	2.200	184.78	175.408	4.293	23
	CA	38890	2.200	357.681	58.131	2.978	30
	CB	35913	18.38	338.686	39.270	2.958	60
	CD1	13827	19.40	141.572	132.393	5.177	72
	CD2	9489	3.492	139.7599743	132.403	5.110	56
	CE1	13557	40.435	182.764	117.743	3.977	114
	CE2	9355	34.1221	154.10	117.790	3.178	74
	CG	494	7.113	175.115	128.252	12.222	7
	CZ	362	6.839	165.718	155.985	12.277	3
	N	43672	0.2	818	120.653	10.702	39
VAL	H	98334	-0.41	15.050	8.266	0.673	457
	H1	2	8.025	8.194	8.110	0.120
	HA	61012	-2.83	54.971	4.165	0.620	138
	HB	56614	-27.480	31.75	1.981	0.435	451
	MG1	58216	-27.2	24.20	0.818	0.331	650
	MG2	57275	-27.2	56.56	0.802	0.414	336
	C	63121	1	205.699	175.644	3.222	36
	CA	86712	-17.046	362.057	62.495	3.130	118
	CB	80113	15.597025	331.747	32.689	2.195	166
	CG1	52226	-7.4	321.185	21.527	2.308	97
	CG2	50493	-5.648	320.420	21.345	2.407	97
	N	95461	0.2	529	121.149	6.885	109