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	89890	3.53	13.9288	8.195	0.573	961
	H1	1	7.401	7.401	7.401
	HA	53347	0.870	6.514	4.238	0.420	1599
	MB	51605	-0.868	3.4106	1.356	0.244	1634
	C	58412	164.477	187.2	177.813	2.023	494
	CA	79241	35.77	72.252	53.136	1.923	391
	CB	74961	6.606	40.32	18.960	1.744	1409
	N	86350	98.053	142.81	123.390	3.418	910
ARG	H	59269	3.566	12.69	8.235	0.595	559
	HA	36551	1.291	6.618	4.285	0.443	736
	HB2	32666	-0.611	3.74	1.796	0.254	904
	HB3	30810	-0.74	3.74	1.766	0.267	845
	HD2	28449	1.041	4.849	3.118	0.227	1005
	HD3	25824	0.220	4.689	3.103	0.254	854
	HE	8838	2.201	11.88	7.355	0.566	475
	HG2	28996	-0.688	3.510	1.567	0.259	861
	HG3	26828	-0.742	3.510	1.547	0.277	852
	HH11	702	5.642	9.82	6.894	0.428	37
	HH12	547	5.920	8.76	6.844	0.356	27
	HH21	600	4.845	9.663	6.807	0.396	37
	HH22	496	5.920	8.776	6.795	0.348	41
	C	36453	167.086	184.51	176.491	1.961	191
	CA	51014	35.7	74.477	56.762	2.257	166
	CB	47086	17.979	44.328	30.623	1.770	657
	CD	24673	27.121	51.425	43.163	0.921	653
	CG	24566	18.22	49.3900	27.212	1.191	501
	CZ	651	113.281	180.3	159.882	3.570	57
	N	55365	102.427	137.600	120.912	3.578	504
	NE	4900	67.00	99.808	84.596	1.602	1499
	NH1	155	67.6	87.82	74.121	4.887	39
	NH2	131	69.258	87.83	72.800	2.905	45
ASN	H	48893	2.610	12.675	8.322	0.607	749
	HA	29912	2.040	6.600	4.658	0.348	597
	HB2	27654	0.18	4.47	2.803	0.306	738
	HB3	26642	-0.074	4.766	2.748	0.325	733
	HD21	19987	2.06	9.767	7.327	0.474	357
	HD22	19705	2.578	9.986	7.148	0.489	406
	C	30779	166.8	187.551	175.287	1.742	238
	CA	42945	41.197	68.563	53.516	1.839	295
	CB	40388	23.164	57.35	38.679	1.634	686
	CG	2303	111.6	183.8	176.718	2.360	18
	N	46242	101.712	137.49	118.977	3.824	325
	ND2	17006	99.4	134.500	112.752	2.231	410
ASP	H	69340	4.062	12.68	8.294	0.553	914
	H1	1	8.133	8.133	8.133
	HA	41261	2.171	6.93	4.581	0.306	967
	HB2	37893	-0.39	6.6	2.711	0.259	850
	HB3	36303	-0.362	4.58	2.660	0.266	834
	HD2	10	0.968	12.12	6.567	3.358
	C	44386	166.8	182.955	176.423	1.671	375
	CA	61002	41.113	67.166	54.662	1.988	247
	CB	57308	26.5008	58.51	40.865	1.574	967
	CG	799	169.68	186.5	179.240	1.840	41
	N	66939	98.471	143.52	120.750	3.708	455
CYS	H	23784	4.379	12.660	8.379	0.672	199
	HA	18122	1.64	6.448	4.655	0.534	213
	HB2	17321	-0.488	4.715	2.955	0.427	500
	HB3	16863	-0.83	4.77	2.892	0.439	503
	HG	226	-1.830	8.486	2.069	1.277	9
	C	11324	166.733	187.591	174.809	2.035	60
	CA	17184	41.514	68.074	58.019	3.453	24
	CB	16262	17.99	63.89	33.429	6.562	23
	N	18797	100.48	138.678	120.088	4.361	150
GLN	H	52704	3.505	12.6575	8.219	0.556	653
	HA	30611	1.567	7.34	4.257	0.415	736
	HB2	27369	-0.14	4.025	2.044	0.247	609
	HB3	25983	-0.520	4.04	2.015	0.260	601
	HE21	18556	3.39	9.922	7.229	0.438	282
	HE22	18298	3.59	9.79	7.035	0.433	340
	HG2	25306	-0.212	4.440	2.316	0.257	692
	HG3	23373	-0.406	4.44	2.295	0.275	696
	C	33746	166.539	185.308	176.338	1.869	151
	CA	46183	43.453	67.016	56.525	2.065	150
	CB	42684	18.425	44.203	29.145	1.746	662
	CD	2315	171.365	183.929	179.705	1.247	78
	CG	22834	21.64	51.08	33.785	1.088	443
	N	50776	103.877	139.55	120.098	3.427	504
	NE2	16554	92.49	133.301	111.870	1.686	468
GLU	H	90614	4.215	12.692	8.331	0.570	1110
	HA	54454	1.393	6.335	4.237	0.397	1471
	HB2	48474	0.340	3.44	2.021	0.203	1141
	HB3	45495	0.285	3.467	1.997	0.209	1069
	HE2	17	2.727	7.376	4.132	1.447	1
	HG2	44335	0.528	3.77	2.268	0.204	1155
	HG3	41235	0.555	3.832	2.250	0.208	1034
	C	59023	166.8	183.598	176.929	1.872	380
	CA	79533	41.955	71.16	57.298	2.050	324
	CB	73761	18.356	49.560	29.946	1.664	1105
	CD	883	173.41	188.710	182.182	2.298	59
	CG	40238	25.059	54.826	36.108	1.181	831
	N	87776	101.337	138.6	120.808	3.390	856
GLY	H	89272	2.881	12.22	8.327	0.611	2063
	H1	2	8.373	8.677	8.525	0.215
	HA2	51872	0.7837959345	6.983	3.959	0.363	1346
	HA3	49129	0.645	6.983	3.894	0.361	1378
	C	56335	163.029	187.394	173.898	1.780	925
	CA	78630	33.148	61.276	45.348	1.282	1005
	N	84741	91.124	139.866	109.543	3.524	1138
HIS	H	24355	3.139	12.392	8.244	0.661	429
	H2	1	7.839	7.839	7.839
	HA	15340	1.929	8.9	4.599	0.422	512
	HB2	14121	-0.038	8.7	3.104	0.348	647
	HB3	13632	-0.387	8.7	3.048	0.370	636
	HD1	632	2.73	74.8	8.924	5.609	30
	HD2	9615	0.264	10.907	7.002	0.465	462
	HE1	7501	0.075	10.8810	7.951	0.558	276
	HE2	276	6.037	16.53	9.601	2.253	26
	C	15168	166.900	183.120	175.246	1.935	89
	CA	21645	42.505	82	56.464	2.289	167
	CB	20134	18.745	46.978	30.253	2.073	303
	CD2	6438	110.516	159.946	120.279	3.246	140
	CE1	4985	104.667	144.756	137.585	2.316	101
	CG	227	117.54	139.557	132.248	2.982	7
	N	23026	103.986	136.48	119.746	4.019	251
	ND1	381	161.40	229.140	192.924	18.711	114
	NE2	405	161.098	226.759	183.148	16.321	26
ILE	H	60810	3.344	11.871	8.255	0.671	453
	HA	36832	1.32	6.362	4.153	0.543	205
	HB	34239	-1.280	3.87	1.788	0.286	718
	HG12	30681	-2.12	2.849	1.274	0.391	475
	HG13	29458	-2.368	2.990	1.203	0.405	448
	MD	35667	-1.468	2.82	0.683	0.279	1121
	MG	32595	-1.468	2.198	0.777	0.266	1035
	C	38976	166.4030	187.551	175.966	1.873	287
	CA	53573	39.563	71.856	61.674	2.675	124
	CB	49384	18.1	51.876	38.529	1.977	434
	CD1	32521	1.358	31.913	13.391	1.635	714
	CG1	27895	8.767	42.087	27.752	1.705	440
	CG2	29674	3.448	37.008	17.518	1.309	701
	N	58437	83.327	138.12	121.405	4.156	828
LEU	H	101951	3.012	13.220	8.215	0.627	787
	H1	6	7.340	8.484	8.204	0.446
	HA	61060	1.721	6.420	4.293	0.449	715
	HB2	55378	-1.252	4.1281	1.611	0.336	1084
	HB3	52950	-1.777	4.025	1.529	0.358	1080
	HG	47966	-1.06	3.9	1.511	0.330	971
	MD1	57694	-1.76	3.434	0.755	0.273	1985
	MD2	55663	-1.922	3.434	0.736	0.279	1863
	C	65136	166.222	189.78	177.103	1.901	475
	CA	89491	42.686	67.880	55.674	2.093	287
	CB	82570	26.4	53.70	42.205	1.818	1159
	CD1	50570	10.945	36.85	24.618	1.585	544
	CD2	48414	9.860	32.515	24.101	1.668	437
	CG	42700	15.3000	37.8	26.782	1.072	1201
	N	97548	84.655	177.633	121.849	3.810	637
LYS	H	85118	3.258	12.031	8.176	0.585	1017
	HA	52786	0.68	7.96	4.254	0.419	1104
	HB2	46780	-0.300	3.819	1.779	0.237	1241
	HB3	44013	-0.449	3.819	1.753	0.256	1148
	HD2	37192	-1.6800	3.19	1.607	0.205	1256
	HD3	33582	-0.534	3.193	1.600	0.209	1123
	HE2	36724	0.750	4.43	2.914	0.191	1281
	HE3	32508	1.171	4.550	2.908	0.196	1125
	HG2	41990	-0.77	3.128	1.369	0.246	1358
	HG3	38875	-0.871	3.046	1.354	0.261	1217
	C	52543	166.633	185.000	176.725	1.894	351
	CA	72821	40.726	75.496	56.950	2.147	253
	CB	67443	15.95	46.600	32.737	1.737	1051
	CD	34249	15.366	42.868	28.968	1.090	1102
	CE	32887	22.662	56.0	41.896	0.860	1151
	CG	36542	16.845	40.50	24.896	1.100	1091
	N	80137	101.1	140.3	121.122	3.661	661
	NZ	128	20.9	47.3444	33.117	2.664	130
	QZ	1461	1.320	9.90	7.414	0.604	65
MET	H	24041	4.865	12.456	8.252	0.569	222
	H1	1	8.237	8.237	8.237
	HA	15024	1.127	6.35	4.388	0.454	306
	HB2	13259	-1.05	4.07	2.029	0.321	376
	HB3	12440	-0.99	3.47	1.995	0.332	306
	HG2	12078	-0.528	4.400	2.421	0.355	374
	HG3	11427	-0.528	4.240	2.396	0.370	359
	ME	9432	-0.713	8.381	1.890	0.374	347
	C	16044	165.891	185.212	176.253	2.024	79
	CA	22480	43.281	66.860	56.127	2.177	84
	CB	20601	17.370	46.46	32.909	2.126	313
	CE	8687	0.000	48.46	17.121	1.687	143
	CG	10497	15.937	51.7	32.031	1.305	223
	N	23384	102.804	138.547	120.156	3.419	230
PHE	H	42939	3.549	12.357	8.330	0.711	380
	HA	25607	1.33	6.868	4.603	0.554	200
	HB2	23622	0.159	4.461	3.001	0.359	473
	HB3	23045	-0.212	4.690	2.942	0.381	486
	HD1	19307	4.469	8.6518	7.057	0.309	581
	HD2	16579	4.469	8.6518	7.061	0.310	507
	HE1	16732	4.378	8.41	7.086	0.306	532
	HE2	14518	4.378	8.41	7.084	0.310	465
	HZ	11507	4.324	8.9479	6.998	0.413	387
	C	27062	166.845	184.929	175.486	1.940	172
	CA	37441	36.030	69.821	58.116	2.533	127
	CB	34771	25.52	56.739	39.865	2.026	323
	CD1	11760	116.948	148.7280	131.578	1.255	289
	CD2	8304	115.549	140.309	131.567	1.222	199
	CE1	10192	114.754	139.560	130.719	1.335	236
	CE2	7176	114.7	139.70	130.754	1.230	165
	CG	380	127.24	156.3	138.231	2.818	15
	CZ	7527	108.011	147.2589	129.241	1.532	160
	N	40821	101.474	139.02	120.371	4.073	245
PRO	H	8	7.808	9.1660	8.519	0.473
	HA	29722	1.044	8.080	4.386	0.322	872
	HB2	27114	-0.75	4.590	2.078	0.339	775
	HB3	26305	-0.785	3.79	2.004	0.348	738
	HD2	24651	0.306	5.357	3.651	0.344	812
	HD3	23793	0.10	5.357	3.620	0.370	921
	HG2	24075	-0.7800	4.418	1.928	0.301	908
	HG3	22330	-0.880	4.418	1.906	0.312	853
	C	30219	168.381	183.423	176.771	1.444	430
	CA	41940	45.436	72.28	63.334	1.484	505
	CB	38675	20.914	50.25	31.832	1.147	986
	CD	22071	26.918	66.221	50.340	1.045	473
	CG	22186	18.2800	50.753	27.198	1.109	506
	N	2586	110.492	145.74	135.466	5.326	339
SER	H	77052	2.9640	13.13	8.275	0.555	1074
	H1	1	7.930	7.930	7.930
	HA	45718	1.277	6.8530	4.466	0.392	1267
	HB2	41318	1.698	5.660	3.870	0.249	1050
	HB3	38158	1.190	5.574	3.847	0.267	978
	HG	769	0.13	8.97	5.334	1.046	39
	C	49553	164.470	197.1	174.631	1.677	570
	CA	68903	45.13	73.678	58.678	2.026	326
	CB	63336	30.972	78.834	63.791	1.488	972
	N	73834	95.97	133.684	116.326	3.375	855
THR	H	66345	5.173	11.804	8.224	0.605	830
	H1	1	8.810	8.810	8.810
	HA	39432	1.65	7.468	4.446	0.466	339
	HB	35368	0.92	8.346	4.165	0.319	541
	HG1	1227	-1.783	9.129	5.051	1.333	54
	MG	35489	-0.973	3.28	1.138	0.210	1145
	C	41867	165.5	185.319	174.551	1.691	471
	CA	58147	40.737	73.254	62.207	2.543	183
	CB	53333	28.964	81.526	69.695	1.684	646
	CG2	30658	11.7	36.170	21.551	1.093	706
	N	63655	95.262	141.606	115.341	4.675	437
TRP	H	13963	5.16	11.75862	8.260	0.768	124
	HA	8319	2.043	6.89	4.651	0.510	114
	HB2	7760	0.42	4.54	3.186	0.334	177
	HB3	7517	0.257	5.620	3.122	0.363	170
	HD1	6794	4.90	8.93	7.137	0.334	194
	HE1	7959	4.69	13.490	10.089	0.630	216
	HE3	5875	4.89	10	7.322	0.414	211
	HH2	5819	4.372	8.797	6.984	0.350	222
	HZ2	6292	4.655	8.5980	7.289	0.312	217
	HZ3	5677	3.877	8.898	6.881	0.365	179
	C	8228	166.766	182.7	176.238	1.979	53
	CA	11557	43.503	81.0	57.747	2.486	50
	CB	10567	18.633	52.3	29.885	1.963	113
	CD1	4219	108.450	135.599	126.547	1.904	115
	CD2	140	22.530	132.622	127.266	9.117	4
	CE2	160	113.888	177.710	137.643	6.661	8
	CE3	3522	93.343	137.6	120.481	1.872	111
	CG	194	102.53	116.526	110.962	1.893	8
	CH2	3751	91.616	131.540	123.790	1.582	97
	CZ2	4014	81.812	132.031	114.271	1.422	111
	CZ3	3583	98.613	138.390	121.366	1.614	103
	N	12771	101.970	138.113	121.545	4.066	155
	NE1	6346	106.0	141.38	129.267	2.117	176
TYR	H	37238	4.156	12.34	8.277	0.716	290
	H1	1	8.359	8.359	8.359
	HA	21840	1.188	6.825	4.598	0.542	289
	HB2	20029	-0.494	4.7	2.909	0.360	433
	HB3	19491	-0.192	4.7	2.846	0.380	471
	HD1	17054	4.684	8.538	6.940	0.288	515
	HD2	14868	4.43	8.538	6.936	0.289	451
	HE1	16158	4.58	8.0400	6.702	0.221	463
	HE2	14182	4.58	8.5	6.703	0.223	393
	HH	287	-0.788	13.748	9.088	1.571	11
	C	22431	165.167	184.78	175.541	1.938	151
	CA	31075	38.582	69.56	58.164	2.475	89
	CB	28531	25.321	57.732	39.227	2.112	223
	CD1	10387	109.445	141.572	132.724	1.393	240
	CD2	7273	109.445	139.7599743	132.713	1.522	145
	CE1	10233	92.486	137.420	117.946	1.323	237
	CE2	7167	106.548	135.823	117.922	1.242	138
	CG	345	117.7	155.9	129.629	3.301	12
	CZ	228	126.43	161.75577	156.885	2.457	6
	N	34854	61.07	144.96	120.433	4.054	283
VAL	H	79665	3.98	12.585	8.266	0.655	553
	H1	1	8.194	8.194	8.194
	HA	47862	0.972	6.298	4.157	0.564	226
	HB	43919	-1.240	3.758	1.986	0.309	972
	MG1	45380	-1.55	2.573	0.823	0.260	1385
	MG2	44557	-2.32	3.32	0.806	0.277	1295
	C	51270	164.438	183.949	175.716	1.842	348
	CA	70143	39.654	77.145	62.531	2.820	148
	CB	64425	17.205	45.331	32.666	1.758	421
	CG1	40533	12.071	32.27	21.489	1.355	582
	CG2	39155	11.375	33.118	21.303	1.516	491
	N	77079	93.758	143.29	121.088	4.332	882