BMRB - Biological Magnetic Resonance Bank

Statistics Calculated for Selected 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	87278	3.53	13.9288	8.194	0.572	935
	HA	52507	0.870	6.514	4.237	0.419	1586
	MB	50444	-0.830	3.4106	1.357	0.243	1595
	C	56857	164.477	187.2	177.817	2.026	482
	CA	77116	35.77	72.252	53.141	1.924	382
	CB	72669	6.606	40.32	18.955	1.742	1394
	N	83710	98.053	142.81	123.377	3.417	906
ARG	H	57436	3.566	12.69	8.235	0.595	549
	HA	35918	1.291	6.618	4.284	0.443	719
	HB2	32138	-0.611	3.74	1.795	0.255	869
	HB3	30365	-0.74	3.74	1.765	0.267	837
	HD2	27999	1.041	4.849	3.118	0.227	997
	HD3	25458	0.199	4.689	3.103	0.256	835
	HE	8723	2.201	11.88	7.355	0.564	476
	HG2	28552	-0.688	3.510	1.567	0.260	848
	HG3	26456	-0.742	3.510	1.547	0.278	837
	HH11	696	5.642	9.82	6.895	0.430	37
	HH12	542	5.920	8.76	6.845	0.357	27
	HH21	597	4.845	9.663	6.807	0.396	37
	HH22	491	5.920	8.776	6.796	0.350	40
	C	35396	167.086	184.51	176.493	1.964	187
	CA	49571	35.7	74.477	56.768	2.259	165
	CB	45749	18.470	44.328	30.624	1.770	644
	CD	24241	27.121	51.422	43.163	0.918	648
	CG	24128	18.22	49.3900	27.216	1.193	497
	CZ	646	113.281	180.3	159.864	3.546	56
	N	53565	102.427	137.600	120.901	3.581	501
	NE	4822	67.00	99.808	84.593	1.595	1496
	NH1	152	67.6	87.82	74.089	4.815	39
	NH2	129	69.258	87.83	72.837	2.912	45
ASN	H	47604	2.610	12.675	8.322	0.604	718
	HA	29464	2.040	6.600	4.658	0.348	594
	HB2	27241	0.18	4.47	2.803	0.306	729
	HB3	26254	-0.074	4.766	2.749	0.324	726
	HD21	19705	2.06	9.767	7.328	0.475	353
	HD22	19427	2.578	9.986	7.148	0.489	402
	C	30055	166.8	187.551	175.292	1.743	228
	CA	41933	41.197	68.563	53.518	1.842	290
	CB	39419	23.164	57.35	38.682	1.633	670
	CG	2260	111.6	183.8	176.714	2.373	15
	N	44963	101.712	137.49	118.974	3.823	325
	ND2	16751	99.4	134.500	112.748	2.235	409
ASP	H	67485	4.062	12.68	8.295	0.552	890
	HA	40716	2.171	6.93	4.581	0.306	955
	HB2	37393	-0.39	6.6	2.711	0.259	841
	HB3	35853	-0.362	4.58	2.661	0.266	823
	HD2	10	0.968	12.12	6.567	3.358
	C	43300	166.8	182.955	176.427	1.672	367
	CA	59509	41.113	67.166	54.664	1.990	240
	CB	55892	26.5008	58.51	40.863	1.576	937
	CG	783	169.68	186.5	179.232	1.850	40
	N	65088	98.471	143.52	120.742	3.710	451
CYS	H	23220	4.379	12.660	8.379	0.672	198
	HA	17851	1.64	6.448	4.655	0.535	211
	HB2	17081	-0.488	4.715	2.955	0.427	493
	HB3	16637	-0.83	4.77	2.893	0.438	499
	HG	221	-1.830	8.486	2.086	1.269	10
	C	11077	166.733	187.591	174.825	2.034	58
	CA	16784	41.514	68.074	58.035	3.452	24
	CB	15878	17.99	63.89	33.447	6.565	23
	N	18296	100.48	138.678	120.082	4.364	150
GLN	H	51236	3.505	12.6575	8.219	0.556	638
	HA	30146	1.567	7.34	4.256	0.415	719
	HB2	26948	-0.14	4.025	2.045	0.247	598
	HB3	25617	-0.520	4.04	2.016	0.260	593
	HE21	18300	3.39	9.922	7.229	0.438	279
	HE22	18039	3.59	9.79	7.036	0.432	336
	HG2	24937	-0.212	4.440	2.316	0.257	677
	HG3	23047	-0.406	4.44	2.296	0.274	696
	C	32947	166.539	185.308	176.346	1.868	150
	CA	45060	43.453	67.016	56.533	2.067	147
	CB	41630	18.425	44.203	29.144	1.746	649
	CD	2280	171.365	183.929	179.705	1.253	77
	CG	22449	21.64	51.08	33.785	1.087	436
	N	49324	103.877	139.55	120.090	3.427	495
	NE2	16310	92.49	133.301	111.870	1.685	462
GLU	H	88021	4.215	12.692	8.330	0.570	1083
	HA	53558	1.393	6.335	4.237	0.397	1445
	HB2	47679	0.340	3.44	2.021	0.204	1113
	HB3	44824	0.285	3.467	1.998	0.209	1075
	HE2	17	2.727	7.376	4.132	1.447	1
	HG2	43667	0.528	3.77	2.268	0.204	1145
	HG3	40650	0.555	3.832	2.250	0.208	1021
	C	57558	166.8	183.598	176.932	1.874	372
	CA	77522	41.955	71.16	57.302	2.053	321
	CB	71901	18.356	49.560	29.947	1.665	1080
	CD	876	173.41	188.710	182.205	2.285	60
	CG	39560	25.059	54.826	36.110	1.175	817
	N	85199	101.337	138.6	120.799	3.386	840
GLY	H	86697	2.881	12.22	8.328	0.612	2022
	H1	2	8.373	8.677	8.525	0.215
	HA2	51087	0.7837959345	6.983	3.958	0.363	1330
	HA3	48387	0.645	6.983	3.894	0.361	1368
	C	54894	163.029	187.394	173.901	1.783	910
	CA	76585	33.148	61.276	45.348	1.285	973
	N	82163	91.124	139.866	109.547	3.529	1117
HIS	H	23642	3.139	12.392	8.244	0.662	426
	HA	15080	1.929	8.9	4.599	0.422	510
	HB2	13880	-0.038	8.7	3.103	0.350	641
	HB3	13408	-0.387	8.7	3.048	0.371	623
	HD1	616	2.73	74.8	8.907	5.675	30
	HD2	9482	0.264	9.415	7.000	0.463	465
	HE1	7410	0.075	10.8810	7.951	0.559	274
	HE2	265	6.037	16.53	9.625	2.288	22
	C	14790	166.900	183.120	175.250	1.936	88
	CA	21098	42.505	82	56.470	2.290	165
	CB	19622	18.745	46.978	30.250	2.073	292
	CD2	6335	110.516	159.946	120.290	3.253	139
	CE1	4898	104.667	144.756	137.590	2.314	101
	CG	225	117.54	139.557	132.265	2.989	7
	N	22309	103.986	136.48	119.732	4.017	252
	ND1	373	162.040	229.140	193.190	18.607	116
	NE2	397	161.098	226.759	183.312	16.406	26
ILE	H	59003	3.344	11.871	8.256	0.671	444
	HA	36260	1.32	6.362	4.152	0.544	200
	HB	33711	-1.280	3.87	1.789	0.286	715
	HG12	30240	-2.12	2.849	1.275	0.391	473
	HG13	29029	-2.368	2.990	1.204	0.405	444
	MD	34944	-1.468	2.82	0.683	0.279	1105
	MG	32102	-1.468	2.198	0.778	0.265	1035
	C	38050	166.4030	187.551	175.973	1.870	285
	CA	52241	39.563	71.856	61.679	2.676	121
	CB	48168	18.1	51.876	38.528	1.976	418
	CD1	31807	1.358	31.913	13.390	1.633	707
	CG1	27451	8.767	42.087	27.757	1.700	431
	CG2	29176	3.448	37.008	17.520	1.304	695
	N	56625	83.327	138.12	121.414	4.155	813
LEU	H	98980	3.012	13.220	8.214	0.626	777
	H1	1	7.340	7.340	7.340
	HA	60217	1.721	6.420	4.293	0.449	709
	HB2	54610	-1.252	4.1281	1.611	0.336	1075
	HB3	52260	-1.777	3.2260	1.529	0.358	1067
	HG	47334	-1.06	3.9	1.512	0.329	965
	MD1	56364	-1.76	2.3640	0.755	0.272	1954
	MD2	54391	-1.922	2.349	0.736	0.278	1852
	C	63551	166.222	189.78	177.108	1.900	475
	CA	87237	42.686	67.880	55.676	2.093	279
	CB	80537	26.4	53.70	42.207	1.815	1108
	CD1	49235	10.945	36.85	24.621	1.581	534
	CD2	47152	9.860	32.515	24.098	1.666	433
	CG	42047	15.3000	37.8	26.782	1.071	1185
	N	94582	84.655	177.633	121.844	3.807	621
LYS	H	82832	3.258	12.031	8.177	0.585	1008
	HA	52045	0.68	7.96	4.253	0.419	1094
	HB2	46125	-0.300	3.819	1.779	0.237	1226
	HB3	43431	-0.449	3.819	1.753	0.256	1140
	HD2	36723	-1.6800	3.19	1.607	0.206	1229
	HD3	33187	-0.534	3.193	1.600	0.210	1092
	HE2	36277	0.750	4.43	2.914	0.192	1244
	HE3	32117	1.171	4.550	2.908	0.197	1105
	HG2	41445	-0.77	3.128	1.369	0.247	1335
	HG3	38377	-0.871	3.046	1.354	0.262	1197
	C	51318	166.633	185.000	176.726	1.896	344
	CA	71052	40.726	75.496	56.951	2.150	244
	CB	65828	15.95	46.600	32.738	1.738	1032
	CD	33769	15.366	42.868	28.967	1.089	1093
	CE	32415	22.662	56.0	41.896	0.859	1132
	CG	36010	16.845	40.50	24.896	1.102	1074
	N	77881	101.1	140.3	121.120	3.662	652
	NZ	128	20.9	47.3444	33.117	2.664	130
	QZ	1450	1.320	9.90	7.413	0.606	65
MET	H	23417	4.865	12.456	8.251	0.569	218
	HA	14826	1.127	6.35	4.388	0.454	302
	HB2	13077	-1.05	4.07	2.030	0.321	372
	HB3	12281	-0.99	3.47	1.995	0.332	301
	HG2	11923	-0.528	4.400	2.421	0.355	370
	HG3	11290	-0.528	4.240	2.396	0.370	357
	ME	9298	-0.713	8.381	1.891	0.375	336
	C	15677	165.891	185.212	176.257	2.026	78
	CA	21937	43.281	66.860	56.131	2.176	83
	CB	20116	17.370	46.46	32.904	2.125	306
	CE	8558	0.000	48.46	17.121	1.692	142
	CG	10348	15.937	51.7	32.029	1.323	210
	N	22751	102.804	138.547	120.142	3.415	228
PHE	H	41690	3.549	12.357	8.328	0.711	367
	HA	25206	1.33	6.868	4.603	0.554	196
	HB2	23233	0.159	4.461	3.002	0.359	466
	HB3	22676	-0.212	4.690	2.942	0.380	483
	HD1	19029	4.469	8.6518	7.058	0.308	579
	HD2	16343	4.469	8.6518	7.062	0.308	500
	HE1	16528	4.378	8.41	7.088	0.305	532
	HE2	14354	4.378	8.41	7.085	0.309	461
	HZ	11377	4.324	8.9479	6.998	0.411	381
	C	26351	166.845	184.929	175.488	1.942	167
	CA	36441	36.030	69.821	58.119	2.539	127
	CB	33840	25.52	56.739	39.871	2.027	317
	CD1	11557	116.948	148.7280	131.583	1.246	277
	CD2	8165	115.549	140.309	131.574	1.208	192
	CE1	10053	114.754	139.560	130.726	1.322	228
	CE2	7088	114.7	139.70	130.760	1.213	161
	CG	375	127.24	156.3	138.248	2.832	15
	CZ	7421	115.100	147.2589	129.252	1.476	156
	N	39576	101.474	139.02	120.363	4.076	233
PRO	H	8	7.808	9.1660	8.519	0.473
	HA	29235	1.044	8.080	4.386	0.322	863
	HB2	26700	-0.75	4.590	2.078	0.340	750
	HB3	25910	-0.785	3.79	2.004	0.349	734
	HD2	24296	0.48	5.357	3.651	0.342	806
	HD3	23453	0.10	5.357	3.620	0.369	915
	HG2	23725	-0.7800	4.418	1.928	0.301	897
	HG3	22018	-0.880	4.418	1.906	0.312	846
	C	29459	168.381	183.423	176.770	1.444	419
	CA	40843	45.436	72.28	63.335	1.485	488
	CB	37700	20.914	50.25	31.834	1.147	950
	CD	21682	26.918	66.221	50.342	1.044	471
	CG	21770	18.2800	50.753	27.200	1.105	497
	N	2455	110.492	145.739	135.616	5.000	344
SER	H	74602	2.9640	13.13	8.274	0.556	1054
	HA	44960	1.277	6.8530	4.466	0.391	1263
	HB2	40652	1.673	5.660	3.870	0.250	1024
	HB3	37587	1.190	5.574	3.847	0.268	954
	HG	752	0.13	8.97	5.337	1.042	41
	C	48082	164.470	197.1	174.633	1.685	551
	CA	66879	45.13	73.678	58.681	2.032	320
	CB	61455	30.972	78.834	63.791	1.494	943
	N	71361	95.97	133.684	116.316	3.374	830
THR	H	64335	5.173	11.804	8.224	0.605	821
	HA	38825	1.65	7.468	4.446	0.467	333
	HB	34825	0.92	8.346	4.166	0.319	535
	HG1	1222	-1.783	9.129	5.061	1.327	59
	MG	34823	-0.973	3.28	1.138	0.210	1126
	C	40757	165.5	185.319	174.554	1.693	461
	CA	56583	40.737	73.254	62.206	2.546	182
	CB	51886	28.964	81.526	69.693	1.690	630
	CG2	29966	11.7	36.170	21.550	1.090	698
	N	61620	95.262	141.606	115.329	4.670	429
TRP	H	13373	5.16	11.75862	8.260	0.764	127
	HA	8145	2.043	6.89	4.651	0.509	112
	HB2	7591	0.42	4.54	3.188	0.333	174
	HB3	7359	0.257	5.620	3.126	0.361	169
	HD1	6658	4.90	8.93	7.139	0.333	190
	HE1	7713	4.69	13.490	10.089	0.634	208
	HE3	5759	4.89	10	7.326	0.406	200
	HH2	5704	4.372	8.797	6.984	0.350	222
	HZ2	6167	4.655	8.5980	7.289	0.313	212
	HZ3	5561	3.877	8.898	6.881	0.366	178
	C	7990	166.766	182.7	176.244	1.978	53
	CA	11211	43.503	81.0	57.750	2.494	47
	CB	10240	18.633	52.3	29.888	1.958	111
	CD1	4117	108.450	135.599	126.572	1.837	122
	CD2	140	22.530	132.622	127.266	9.117	4
	CE2	159	113.888	177.710	137.632	6.681	8
	CE3	3433	93.343	137.6	120.505	1.794	111
	CG	194	102.53	116.526	110.962	1.893	8
	CH2	3659	91.616	131.540	123.803	1.523	97
	CZ2	3917	81.812	132.031	114.265	1.383	111
	CZ3	3490	98.613	138.390	121.371	1.599	99
	N	12193	101.970	138.113	121.545	4.019	170
	NE1	6119	106.0	141.38	129.262	2.128	174
TYR	H	36075	4.156	12.34	8.278	0.714	274
	HA	21500	1.188	6.825	4.598	0.542	286
	HB2	19732	-0.494	4.7	2.909	0.361	430
	HB3	19211	-0.192	4.7	2.846	0.381	464
	HD1	16843	4.684	8.538	6.941	0.288	510
	HD2	14689	4.43	8.538	6.937	0.288	452
	HE1	15969	4.58	8.0400	6.702	0.221	457
	HE2	14021	4.58	8.5	6.704	0.223	388
	HH	282	-0.788	13.748	9.079	1.583	11
	C	21901	165.167	184.78	175.543	1.936	149
	CA	30306	38.582	69.56	58.163	2.476	82
	CB	27848	25.321	57.732	39.229	2.114	216
	CD1	10263	115.3	141.572	132.730	1.355	248
	CD2	7192	113.003	139.472	132.720	1.471	149
	CE1	10116	92.486	137.420	117.947	1.325	234
	CE2	7090	106.548	135.823	117.922	1.242	136
	CG	341	117.7	155.9	129.665	3.296	12
	CZ	224	126.43	161.75577	156.898	2.476	6
	N	33692	61.07	144.96	120.448	4.048	276
VAL	H	77314	3.98	12.585	8.265	0.655	542
	HA	47161	0.972	6.298	4.157	0.565	221
	HB	43266	-1.240	3.758	1.986	0.309	957
	MG1	44320	-1.55	2.573	0.823	0.260	1352
	MG2	43598	-2.32	3.32	0.806	0.277	1265
	C	50096	164.438	183.949	175.718	1.842	342
	CA	68485	39.654	77.145	62.531	2.823	144
	CB	62919	17.205	45.331	32.668	1.761	417
	CG1	39514	12.071	32.27	21.490	1.357	574
	CG2	38264	11.375	33.118	21.303	1.517	478
	N	74742	93.758	143.29	121.076	4.329	867