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	90929	3.53	13.9288	8.196	0.571	986
	H1	1	7.401	7.401	7.401
	HA	53434	0.870	6.514	4.238	0.420	1602
	MB	51731	-0.868	3.4106	1.356	0.245	1634
	C	59138	164.477	187.2	177.815	2.016	499
	CA	80072	35.77	72.252	53.133	1.918	401
	CB	75624	6.606	40.32	18.960	1.740	1423
	N	87364	98.053	142.81	123.395	3.409	927
ARG	H	59692	3.566	12.69	8.235	0.595	563
	HA	36612	1.291	6.618	4.285	0.443	738
	HB2	32722	-0.611	3.74	1.796	0.255	895
	HB3	30860	-0.74	3.74	1.765	0.267	847
	HD2	28491	1.041	4.849	3.118	0.227	1007
	HD3	25859	0.220	4.689	3.103	0.254	856
	HE	8871	2.201	11.88	7.355	0.565	477
	HG2	29036	-0.688	3.510	1.566	0.260	855
	HG3	26867	-0.742	3.510	1.547	0.278	855
	HH11	705	5.642	9.82	6.893	0.428	38
	HH12	548	5.920	8.76	6.843	0.356	27
	HH21	603	4.845	9.663	6.806	0.395	38
	HH22	497	5.920	8.776	6.796	0.348	41
	C	36733	167.086	184.51	176.490	1.958	191
	CA	51348	35.7	74.477	56.760	2.255	166
	CB	47337	17.979	44.328	30.622	1.768	664
	CD	24707	27.121	51.425	43.163	0.920	666
	CG	24602	18.22	49.3900	27.213	1.191	503
	CZ	653	113.281	180.3	159.881	3.565	57
	N	55773	102.427	137.600	120.917	3.574	507
	NE	4920	67.00	99.808	84.593	1.605	1500
	NH1	155	67.6	87.82	74.121	4.887	39
	NH2	131	69.258	87.83	72.800	2.905	45
ASN	H	49293	2.610	12.675	8.322	0.606	753
	HA	29964	2.040	6.600	4.658	0.348	598
	HB2	27705	0.18	4.47	2.802	0.306	742
	HB3	26692	-0.074	4.766	2.748	0.325	734
	HD21	20021	2.06	9.767	7.327	0.474	357
	HD22	19739	2.578	9.986	7.148	0.489	409
	C	31000	166.8	187.551	175.285	1.740	240
	CA	43279	41.197	68.563	53.513	1.837	303
	CB	40682	23.164	57.35	38.680	1.632	690
	CG	2312	111.6	183.8	176.718	2.358	18
	N	46632	101.712	137.49	118.983	3.821	329
	ND2	17030	99.4	134.500	112.754	2.232	412
ASP	H	69822	4.062	12.68	8.294	0.552	925
	H1	1	8.133	8.133	8.133
	HA	41355	2.171	6.93	4.581	0.306	967
	HB2	37986	-0.39	6.6	2.711	0.259	850
	HB3	36376	-0.362	4.58	2.660	0.266	835
	HD2	10	0.968	12.12	6.567	3.358
	C	44710	166.8	182.955	176.422	1.668	379
	CA	61385	41.113	67.166	54.660	1.986	255
	CB	57628	26.5008	58.51	40.865	1.572	972
	CG	804	169.68	186.5	179.249	1.840	41
	N	67406	98.471	143.52	120.750	3.702	467
CYS	H	23915	4.379	12.660	8.378	0.671	200
	HA	18155	1.64	6.448	4.655	0.534	213
	HB2	17353	-0.488	4.715	2.955	0.427	502
	HB3	16893	-0.83	4.77	2.892	0.438	505
	HG	226	-1.830	8.486	2.069	1.277	9
	C	11427	166.733	187.591	174.808	2.030	60
	CA	17299	41.514	68.074	58.021	3.448	24
	CB	16360	17.99	63.89	33.420	6.559	23
	N	18928	100.48	138.678	120.093	4.356	150
GLN	H	53183	3.505	12.6575	8.219	0.555	660
	HA	30691	1.567	7.34	4.257	0.416	737
	HB2	27434	-0.14	4.025	2.044	0.247	611
	HB3	26054	-0.520	4.04	2.015	0.260	604
	HE21	18607	3.39	9.922	7.228	0.439	283
	HE22	18349	3.59	9.79	7.035	0.433	342
	HG2	25365	-0.212	4.440	2.316	0.258	688
	HG3	23431	-0.406	4.44	2.295	0.275	706
	C	34073	166.539	185.308	176.335	1.866	153
	CA	46546	43.453	67.016	56.522	2.063	150
	CB	42977	18.425	44.203	29.147	1.744	669
	CD	2325	171.365	183.929	179.703	1.249	77
	CG	22888	21.64	51.08	33.785	1.087	445
	N	51238	103.877	139.55	120.104	3.426	507
	NE2	16585	92.49	133.301	111.870	1.685	469
GLU	H	91292	4.215	12.692	8.331	0.570	1112
	HA	54555	1.393	6.335	4.237	0.397	1472
	HB2	48572	0.340	3.44	2.021	0.203	1142
	HB3	45576	0.285	3.467	1.997	0.208	1098
	HE2	17	2.727	7.376	4.132	1.447	1
	HG2	44406	0.528	3.77	2.268	0.204	1155
	HG3	41287	0.555	3.832	2.250	0.208	1034
	C	59500	166.8	183.598	176.927	1.869	388
	CA	80077	41.955	71.16	57.296	2.048	325
	CB	74213	18.356	49.560	29.947	1.663	1113
	CD	886	173.41	188.710	182.183	2.295	59
	CG	40311	25.059	54.826	36.108	1.180	832
	N	88441	101.337	138.6	120.809	3.388	864
GLY	H	90136	2.881	12.22	8.328	0.610	2071
	H1	2	8.373	8.677	8.525	0.215
	HA2	51962	0.7837959345	6.983	3.959	0.363	1349
	HA3	49198	0.645	6.983	3.894	0.361	1379
	C	56901	163.029	187.394	173.900	1.776	933
	CA	79354	33.148	61.276	45.347	1.279	1016
	N	85586	91.124	139.866	109.544	3.515	1158
HIS	H	24537	3.139	12.392	8.244	0.661	432
	H2	1	7.839	7.839	7.839
	HA	15376	1.929	8.9	4.599	0.422	514
	HB2	14154	-0.038	8.7	3.104	0.349	646
	HB3	13666	-0.387	8.7	3.047	0.371	635
	HD1	635	2.73	65.5	8.819	4.946	30
	HD2	9643	-0.541	10.907	7.000	0.477	451
	HE1	7523	-0.202	10.8810	7.949	0.573	271
	HE2	279	6.037	16.53	9.591	2.244	26
	C	15288	166.900	183.120	175.244	1.934	91
	CA	21787	42.505	82	56.461	2.287	169
	CB	20233	18.745	46.978	30.253	2.072	303
	CD2	6453	110.516	159.946	120.287	3.251	140
	CE1	4994	104.667	144.756	137.586	2.315	101
	CG	229	117.54	139.557	132.259	2.972	7
	N	23198	103.986	136.48	119.746	4.017	253
	ND1	384	161.40	229.140	192.764	18.724	114
	NE2	408	161.098	226.759	183.417	16.560	26
ILE	H	61184	3.344	11.871	8.255	0.671	457
	HA	36898	1.32	6.362	4.153	0.543	206
	HB	34304	-1.280	3.87	1.788	0.286	719
	HG12	30724	-2.12	2.849	1.274	0.391	479
	HG13	29503	-2.368	2.990	1.203	0.405	449
	MD	35734	-1.468	2.82	0.683	0.279	1125
	MG	32641	-1.468	2.198	0.777	0.266	1037
	C	39186	166.4030	187.551	175.965	1.870	290
	CA	53862	39.563	71.856	61.670	2.672	125
	CB	49627	18.1	51.876	38.532	1.977	438
	CD1	32590	1.358	31.913	13.392	1.635	715
	CG1	27943	8.767	42.087	27.752	1.705	440
	CG2	29727	3.448	37.008	17.518	1.309	701
	N	58808	83.327	138.12	121.406	4.153	832
LEU	H	102838	3.012	13.220	8.215	0.627	790
	H1	6	7.340	8.484	8.204	0.446
	HA	61191	1.721	6.420	4.293	0.449	716
	HB2	55496	-1.252	4.1281	1.611	0.336	1091
	HB3	53074	-1.777	4.167	1.529	0.358	1085
	HG	48058	-1.06	3.9	1.511	0.330	977
	MD1	57858	-1.76	3.434	0.755	0.273	1990
	MD2	55824	-1.922	3.434	0.736	0.279	1871
	C	65735	166.222	189.78	177.102	1.897	487
	CA	90189	42.686	67.880	55.671	2.089	290
	CB	83114	26.4	53.70	42.205	1.814	1170
	CD1	50706	10.945	36.85	24.619	1.584	549
	CD2	48548	9.860	32.515	24.102	1.667	444
	CG	42771	15.3000	37.8	26.783	1.073	1193
	N	98401	84.655	177.633	121.856	3.806	639
LYS	H	85630	3.258	12.031	8.176	0.585	1029
	HA	52882	0.68	7.96	4.253	0.419	1110
	HB2	46867	-0.300	3.819	1.779	0.237	1248
	HB3	44101	-0.449	3.819	1.753	0.256	1160
	HD2	37256	-1.6800	3.19	1.607	0.205	1259
	HD3	33641	-0.534	3.193	1.600	0.209	1126
	HE2	36785	0.750	4.43	2.914	0.191	1286
	HE3	32559	1.171	4.550	2.908	0.196	1129
	HG2	42055	-0.77	3.128	1.369	0.247	1351
	HG3	38935	-0.871	3.046	1.354	0.261	1222
	C	52850	166.633	185.000	176.724	1.892	352
	CA	73200	40.726	75.496	56.949	2.145	255
	CB	67767	15.95	46.600	32.738	1.738	1055
	CD	34296	15.366	42.868	28.969	1.090	1103
	CE	32932	22.662	56.0	41.896	0.860	1152
	CG	36593	16.845	40.50	24.896	1.100	1091
	N	80619	101.1	140.3	121.127	3.663	662
	NZ	128	20.9	47.3444	33.117	2.664	131
	QZ	1465	1.320	9.90	7.416	0.604	65
MET	H	24232	4.865	12.456	8.252	0.569	222
	H1	1	8.237	8.237	8.237
	HA	15053	1.127	6.35	4.388	0.454	306
	HB2	13286	-1.05	4.07	2.029	0.320	378
	HB3	12466	-0.99	3.47	1.995	0.332	308
	HG2	12096	-0.528	4.400	2.420	0.355	375
	HG3	11445	-0.528	4.240	2.396	0.370	361
	ME	9469	-0.713	8.381	1.890	0.374	347
	C	16175	165.891	185.212	176.252	2.019	80
	CA	22640	43.281	66.860	56.124	2.174	84
	CB	20736	17.370	46.46	32.907	2.123	313
	CE	8722	0.000	48.46	17.121	1.684	143
	CG	10516	15.937	51.7	32.032	1.305	223
	N	23557	102.804	138.547	120.162	3.415	232
PHE	H	43233	3.549	12.357	8.330	0.710	382
	HA	25680	1.33	6.868	4.603	0.553	201
	HB2	23696	0.159	4.461	3.001	0.359	474
	HB3	23117	-0.212	4.690	2.941	0.381	486
	HD1	19357	4.469	8.6518	7.056	0.309	581
	HD2	16629	4.469	8.6518	7.060	0.310	499
	HE1	16795	4.378	8.41	7.086	0.306	532
	HE2	14581	4.378	8.41	7.084	0.310	465
	HZ	11541	4.324	8.9479	6.997	0.413	391
	C	27233	166.845	184.929	175.485	1.938	174
	CA	37664	36.030	69.821	58.114	2.530	127
	CB	34962	25.52	56.739	39.865	2.024	326
	CD1	11774	116.948	148.7280	131.578	1.255	289
	CD2	8319	115.549	140.309	131.567	1.222	199
	CE1	10225	114.754	139.560	130.720	1.334	237
	CE2	7208	114.7	139.70	130.755	1.229	165
	CG	381	127.24	156.3	138.233	2.815	15
	CZ	7538	108.011	147.2589	129.241	1.531	160
	N	41084	101.474	139.02	120.372	4.067	246
PRO	H	8	7.808	9.1660	8.519	0.473
	HA	29809	1.044	8.080	4.386	0.321	882
	HB2	27199	-0.75	4.590	2.079	0.339	775
	HB3	26387	-0.785	3.79	2.003	0.348	737
	HD2	24693	0.306	5.357	3.651	0.344	813
	HD3	23829	0.10	5.357	3.619	0.370	923
	HG2	24120	-0.7800	4.418	1.927	0.301	908
	HG3	22366	-0.880	4.418	1.906	0.312	855
	C	30709	168.381	183.423	176.773	1.436	446
	CA	42446	45.436	72.28	63.334	1.478	515
	CB	39082	20.914	50.25	31.835	1.142	1011
	CD	22115	26.918	66.221	50.341	1.045	473
	CG	22232	18.2800	50.753	27.199	1.108	507
	N	2635	110.492	145.74	135.490	5.287	346
SER	H	78073	2.9640	13.13	8.276	0.554	1096
	H1	1	7.930	7.930	7.930
	HA	45856	1.277	6.8530	4.466	0.392	1268
	HB2	41443	1.698	5.660	3.870	0.249	1051
	HB3	38272	1.190	5.574	3.847	0.267	979
	HG	775	0.13	8.97	5.334	1.049	39
	C	50257	164.470	197.1	174.629	1.670	586
	CA	69781	45.13	73.678	58.674	2.019	336
	CB	64060	30.972	78.834	63.791	1.483	980
	N	74846	95.97	133.684	116.333	3.364	869
THR	H	66932	5.173	11.804	8.224	0.604	833
	H1	1	8.810	8.810	8.810
	HA	39529	1.65	7.468	4.446	0.466	339
	HB	35460	0.92	8.346	4.166	0.319	542
	HG1	1228	-1.783	9.129	5.052	1.333	54
	MG	35596	-0.973	3.28	1.138	0.210	1149
	C	42256	165.5	185.319	174.551	1.688	475
	CA	58640	40.737	73.254	62.206	2.538	186
	CB	53750	28.964	81.526	69.697	1.681	648
	CG2	30770	11.7	36.170	21.552	1.092	710
	N	64224	95.262	141.606	115.341	4.669	445
TRP	H	14082	5.16	11.75862	8.259	0.768	124
	HA	8348	2.043	6.89	4.652	0.510	114
	HB2	7789	0.42	4.54	3.186	0.334	178
	HB3	7546	0.257	5.620	3.122	0.363	171
	HD1	6817	4.90	8.93	7.137	0.334	194
	HE1	8009	4.69	13.490	10.089	0.632	217
	HE3	5891	4.89	10	7.322	0.414	211
	HH2	5833	4.372	8.797	6.985	0.349	223
	HZ2	6315	4.655	8.5980	7.288	0.312	218
	HZ3	5691	3.877	8.898	6.881	0.364	180
	C	8308	166.766	182.7	176.237	1.975	53
	CA	11642	43.503	81.0	57.741	2.485	50
	CB	10626	18.633	52.3	29.893	1.977	115
	CD1	4231	108.450	135.599	126.545	1.904	115
	CD2	141	22.530	132.622	127.271	9.084	4
	CE2	160	113.888	177.710	137.643	6.661	8
	CE3	3527	93.343	137.6	120.481	1.871	111
	CG	195	102.53	116.526	110.953	1.892	8
	CH2	3756	91.616	131.540	123.790	1.581	97
	CZ2	4027	81.812	132.031	114.272	1.420	111
	CZ3	3587	98.613	138.390	121.366	1.614	103
	N	12880	101.970	138.113	121.542	4.067	155
	NE1	6387	106.0	141.38	129.270	2.117	177
TYR	H	37622	4.156	12.34	8.276	0.715	292
	H1	1	8.359	8.359	8.359
	HA	21901	1.188	6.825	4.598	0.543	293
	HB2	20089	-0.494	4.7	2.909	0.360	435
	HB3	19547	-0.192	4.7	2.846	0.380	472
	HD1	17086	4.684	8.538	6.940	0.288	517
	HD2	14900	4.43	8.538	6.936	0.289	453
	HE1	16211	4.58	8.0400	6.701	0.221	462
	HE2	14235	4.58	8.5	6.703	0.223	395
	HH	287	-0.788	13.748	9.088	1.571	11
	C	22694	165.167	184.78	175.541	1.932	154
	CA	31390	38.582	69.56	58.163	2.471	90
	CB	28771	25.321	57.732	39.224	2.110	224
	CD1	10404	109.445	141.572	132.724	1.393	240
	CD2	7290	109.445	139.7599743	132.713	1.522	145
	CE1	10275	92.486	137.420	117.946	1.321	239
	CE2	7210	106.548	135.823	117.923	1.239	139
	CG	345	117.7	155.9	129.629	3.301	12
	CZ	229	126.43	161.75577	156.889	2.453	6
	N	35234	61.07	144.96	120.432	4.044	287
VAL	H	80191	3.98	12.585	8.266	0.654	562
	H1	1	8.194	8.194	8.194
	HA	47928	0.972	6.490	4.157	0.565	226
	HB	43982	-1.240	3.758	1.985	0.309	967
	MG1	45472	-1.55	2.573	0.822	0.261	1373
	MG2	44648	-2.32	3.32	0.806	0.277	1299
	C	51614	164.438	183.949	175.717	1.840	351
	CA	70571	39.654	77.145	62.529	2.817	149
	CB	64777	17.205	45.331	32.667	1.756	423
	CG1	40630	12.071	32.27	21.489	1.354	583
	CG2	39248	11.375	33.118	21.304	1.516	493
	N	77604	93.758	143.29	121.090	4.327	889