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	93183	3.53	13.9288	8.195	0.569	1013
	H1	1	7.401	7.401	7.401
	HA	54425	0.870	6.514	4.238	0.418	1648
	MB	52567	-0.830	3.4106	1.356	0.244	1663
	C	60553	164.477	187.2	177.814	2.014	512
	CA	81757	35.77	72.252	53.130	1.916	418
	CB	77140	6.606	40.32	18.957	1.739	1452
	N	89626	98.053	142.81	123.402	3.400	956
ARG	H	61052	3.566	12.69	8.234	0.595	572
	HA	37110	1.291	6.618	4.285	0.443	743
	HB2	33164	-0.611	3.74	1.795	0.255	889
	HB3	31272	-0.74	3.74	1.766	0.267	856
	HD2	28832	1.041	4.849	3.118	0.227	1020
	HD3	26186	0.230	4.689	3.103	0.253	863
	HE	8975	2.201	11.88	7.358	0.567	478
	HG2	29390	-0.688	3.510	1.566	0.260	861
	HG3	27212	-0.742	3.510	1.547	0.278	859
	HH11	707	5.642	9.82	6.894	0.427	38
	HH12	552	5.920	8.76	6.843	0.355	27
	HH21	606	4.845	9.663	6.805	0.394	41
	HH22	500	5.920	8.776	6.794	0.348	40
	C	37350	167.086	184.51	176.491	1.955	196
	CA	52181	35.7	74.477	56.758	2.254	171
	CB	48144	17.979	44.328	30.622	1.765	679
	CD	25069	27.121	51.425	43.164	0.919	675
	CG	24985	18.22	49.3900	27.214	1.194	507
	CZ	668	113.281	180.3	159.874	3.525	57
	N	57122	102.427	137.600	120.917	3.567	512
	NE	4991	67.00	99.808	84.596	1.607	1504
	NH1	157	67.6	87.82	74.135	4.857	39
	NH2	132	68.69691793	87.83	72.769	2.916	46
ASN	H	50215	2.610	12.675	8.322	0.607	767
	HA	30344	1.752	6.600	4.658	0.349	605
	HB2	28066	0.18	4.47	2.802	0.306	748
	HB3	27042	-0.074	4.766	2.748	0.325	739
	HD21	20255	2.06	9.767	7.327	0.474	362
	HD22	19970	2.578	9.986	7.149	0.490	418
	C	31518	166.8	187.551	175.280	1.738	247
	CA	43948	41.197	68.563	53.509	1.837	303
	CB	41342	23.164	57.35	38.678	1.632	697
	CG	2348	111.6	183.8	176.715	2.345	18
	N	47557	101.712	137.49	118.987	3.817	333
	ND2	17254	99.4	134.500	112.753	2.232	419
ASP	H	71175	4.062	12.68	8.294	0.551	942
	H1	1	8.133	8.133	8.133
	HA	41922	2.171	6.93	4.581	0.306	975
	HB2	38504	-0.39	4.600	2.711	0.258	865
	HB3	36864	-0.362	4.58	2.660	0.266	847
	HD2	10	0.968	12.12	6.567	3.358
	C	45503	166.8	182.955	176.421	1.667	384
	CA	62389	41.113	67.166	54.659	1.985	256
	CB	58611	26.5008	58.51	40.867	1.571	987
	CG	834	169.68	186.5	179.248	1.846	42
	N	68781	98.471	143.52	120.754	3.698	479
CYS	H	24253	4.379	12.660	8.376	0.671	202
	HA	18335	1.64	6.448	4.655	0.534	215
	HB2	17533	-0.488	4.715	2.955	0.426	507
	HB3	17072	-0.83	4.77	2.892	0.438	508
	HG	226	-1.830	8.486	2.069	1.277	9
	C	11598	166.733	187.591	174.804	2.035	62
	CA	17547	41.514	68.074	58.013	3.449	24
	CB	16604	17.99	63.89	33.431	6.563	23
	N	19256	100.48	138.678	120.090	4.349	152
GLN	H	54305	3.505	12.6575	8.219	0.555	669
	HA	31129	1.567	7.34	4.257	0.416	747
	HB2	27825	-0.216	4.025	2.044	0.249	600
	HB3	26426	-0.520	4.04	2.015	0.261	606
	HE21	18855	3.39	9.922	7.227	0.439	286
	HE22	18594	3.59	9.79	7.035	0.434	344
	HG2	25725	-0.212	4.440	2.315	0.258	697
	HG3	23773	-0.406	4.44	2.295	0.275	711
	C	34640	166.539	185.308	176.331	1.865	154
	CA	47303	43.453	67.016	56.519	2.062	153
	CB	43709	18.425	44.203	29.150	1.744	676
	CD	2368	171.365	183.929	179.696	1.255	79
	CG	23255	21.64	51.08	33.785	1.090	446
	N	52356	103.877	139.55	120.111	3.423	514
	NE2	16826	92.49	133.301	111.868	1.690	476
GLU	H	93180	4.215	12.692	8.330	0.569	1139
	HA	55352	1.393	6.335	4.237	0.397	1490
	HB2	49277	0.213	3.44	2.021	0.204	1145
	HB3	46242	0.163	3.467	1.997	0.208	1116
	HE2	17	2.727	7.376	4.132	1.447	1
	HG2	45025	0.528	3.77	2.268	0.204	1168
	HG3	41884	0.555	3.832	2.250	0.208	1038
	C	60503	166.8	183.598	176.924	1.869	390
	CA	81335	41.955	71.16	57.294	2.048	327
	CB	75442	18.356	49.560	29.947	1.662	1134
	CD	921	173.41	188.710	182.193	2.276	60
	CG	40964	25.059	54.826	36.108	1.181	834
	N	90353	101.337	138.6	120.814	3.382	879
GLY	H	92345	2.881	12.22	8.328	0.607	2128
	H1	2	8.373	8.677	8.525	0.215
	HA2	52942	0.8215356351	6.983	3.959	0.362	1391
	HA3	50122	0.645	6.983	3.894	0.360	1400
	C	58370	163.029	187.394	173.901	1.771	950
	CA	81072	33.148	61.276	45.346	1.275	1040
	N	87792	91.124	139.866	109.550	3.501	1172
HIS	H	24998	3.139	12.392	8.245	0.663	435
	H2	1	7.839	7.839	7.839
	HA	15604	1.929	8.9	4.599	0.422	516
	HB2	14370	-0.038	8.7	3.104	0.348	652
	HB3	13880	-0.387	8.7	3.048	0.370	641
	HD1	641	2.73	65.5	8.808	4.925	30
	HD2	9800	-0.541	10.907	7.000	0.475	461
	HE1	7610	-0.202	10.8810	7.950	0.572	271
	HE2	280	6.037	16.53	9.603	2.249	26
	C	15522	166.900	183.120	175.242	1.932	93
	CA	22116	42.505	82	56.459	2.284	169
	CB	20553	18.745	46.978	30.256	2.068	305
	CD2	6575	110.516	159.946	120.282	3.233	143
	CE1	5077	104.667	144.756	137.581	2.305	104
	CG	237	117.54	139.557	132.256	2.948	7
	N	23637	103.986	136.48	119.746	4.022	252
	ND1	392	161.40	229.140	192.704	18.668	133
	NE2	420	161.098	226.759	183.405	16.489	26
ILE	H	62377	3.344	11.871	8.255	0.670	468
	HA	37419	1.32	6.362	4.153	0.543	208
	HB	34782	-1.280	3.87	1.788	0.286	724
	HG12	31135	-2.12	2.849	1.274	0.391	488
	HG13	29912	-2.368	2.990	1.203	0.405	456
	MD	36270	-1.468	2.82	0.683	0.278	1149
	MG	33087	-1.468	2.198	0.777	0.266	1052
	C	39880	166.4030	187.551	175.963	1.871	291
	CA	54738	39.563	71.856	61.667	2.671	126
	CB	50444	18.1	51.876	38.534	1.975	448
	CD1	33141	1.358	31.913	13.387	1.641	714
	CG1	28411	8.767	42.087	27.752	1.702	444
	CG2	30223	3.448	37.008	17.516	1.308	712
	N	60008	83.327	138.12	121.408	4.147	846
LEU	H	104847	3.012	13.220	8.214	0.626	800
	H1	6	7.340	8.484	8.204	0.446
	HA	62048	1.721	6.420	4.293	0.449	725
	HB2	56234	-1.292	4.4850	1.610	0.337	1088
	HB3	53773	-1.777	4.4850	1.529	0.359	1094
	HG	48683	-1.06	3.9	1.511	0.330	991
	MD1	58684	-1.76	3.434	0.754	0.273	2022
	MD2	56571	-1.922	3.434	0.736	0.279	1887
	C	66867	166.222	189.78	177.102	1.896	494
	CA	91632	42.686	67.880	55.670	2.089	292
	CB	84480	26.4	53.70	42.204	1.815	1187
	CD1	51537	10.945	36.85	24.615	1.587	559
	CD2	49276	9.860	32.515	24.097	1.667	439
	CG	43423	15.3000	37.8	26.782	1.073	1213
	N	100409	84.655	177.633	121.861	3.804	654
LYS	H	87588	3.258	12.031	8.175	0.584	1040
	HA	53747	0.68	7.96	4.253	0.419	1116
	HB2	47573	-0.300	3.819	1.779	0.237	1265
	HB3	44767	-0.449	3.819	1.753	0.256	1172
	HD2	37772	-1.6800	3.19	1.607	0.205	1282
	HD3	34145	-0.534	3.193	1.601	0.209	1145
	HE2	37264	0.750	4.43	2.914	0.192	1281
	HE3	33028	1.171	4.550	2.908	0.196	1143
	HG2	42667	-0.77	3.128	1.370	0.247	1371
	HG3	39509	-0.871	3.046	1.355	0.261	1232
	C	53950	166.633	185.000	176.723	1.890	357
	CA	74603	40.726	75.496	56.946	2.143	263
	CB	69090	15.95	46.600	32.738	1.735	1081
	CD	34867	15.366	42.868	28.967	1.091	1115
	CE	33446	22.662	56.0	41.894	0.865	1168
	CG	37241	16.845	40.50	24.896	1.102	1102
	N	82595	101.1	140.3	121.131	3.659	680
	NZ	137	20.9	47.3444	33.163	2.626	136
	QZ	1476	1.320	9.90	7.417	0.602	65
MET	H	24650	4.865	12.456	8.252	0.568	226
	H1	1	8.237	8.237	8.237
	HA	15244	1.127	6.35	4.389	0.453	317
	HB2	13456	-1.05	4.07	2.029	0.321	381
	HB3	12633	-0.99	3.47	1.995	0.332	312
	HG2	12241	-0.528	4.400	2.420	0.355	379
	HG3	11584	-0.528	4.240	2.396	0.369	361
	ME	9609	-0.713	8.381	1.889	0.373	353
	C	16425	165.891	185.212	176.248	2.021	80
	CA	22963	43.281	66.860	56.123	2.177	87
	CB	21048	17.370	54.9078	32.911	2.129	312
	CE	8854	0.000	48.46	17.114	1.687	148
	CG	10664	15.937	51.7	32.031	1.304	226
	N	23992	102.804	138.547	120.169	3.412	235
PHE	H	44178	3.549	12.357	8.328	0.709	396
	HA	26049	1.33	6.868	4.603	0.553	202
	HB2	24040	0.159	4.461	3.001	0.359	480
	HB3	23452	-0.212	4.690	2.942	0.380	497
	HD1	19581	4.469	8.6518	7.056	0.309	590
	HD2	16831	4.469	8.6518	7.060	0.310	506
	HE1	16980	4.378	8.41	7.086	0.306	539
	HE2	14750	4.378	8.41	7.084	0.310	471
	HZ	11665	4.324	8.9479	6.998	0.413	396
	C	27698	166.845	184.929	175.483	1.939	177
	CA	38267	36.030	69.821	58.108	2.532	128
	CB	35537	25.52	56.739	39.862	2.024	329
	CD1	11936	116.948	148.7280	131.576	1.255	291
	CD2	8417	115.549	140.309	131.572	1.219	201
	CE1	10350	114.754	139.560	130.718	1.331	239
	CE2	7294	114.7	139.70	130.756	1.226	167
	CG	390	127.24	156.3	138.243	2.783	18
	CZ	7639	108.011	147.2589	129.241	1.527	164
	N	42016	101.474	139.02	120.373	4.066	254
PRO	H	9	7.808	9.1660	8.524	0.443
	HA	30254	1.044	8.080	4.386	0.321	896
	HB2	27530	-0.75	4.590	2.079	0.339	784
	HB3	26711	-0.785	3.79	2.003	0.348	742
	HD2	24996	0.306	5.357	3.651	0.344	824
	HD3	24126	0.10	5.357	3.620	0.370	928
	HG2	24408	-0.7800	4.418	1.927	0.301	930
	HG3	22644	-0.880	4.418	1.906	0.312	862
	C	31439	168.381	183.423	176.773	1.433	455
	CA	43300	45.436	72.28	63.330	1.480	524
	CB	39851	20.914	50.25	31.836	1.140	1022
	CD	22443	26.918	66.221	50.342	1.043	482
	CG	22611	18.2800	50.753	27.199	1.107	522
	N	2852	110.492	145.74	135.623	5.158	364
SER	H	79902	2.9640	13.13	8.277	0.553	1114
	H1	1	7.930	7.930	7.930
	HA	46482	1.277	6.8530	4.466	0.391	1307
	HB2	42022	1.698	5.660	3.870	0.249	1060
	HB3	38826	1.190	5.574	3.846	0.267	992
	HG	778	0.13	8.97	5.336	1.049	47
	C	51280	164.470	197.1	174.629	1.672	599
	CA	71089	45.13	73.678	58.670	2.016	345
	CB	65321	30.255	78.834	63.788	1.501	960
	N	76708	95.97	133.684	116.334	3.366	892
THR	H	68251	5.173	11.804	8.225	0.603	846
	H1	1	8.810	8.810	8.810
	HA	40107	1.65	7.468	4.446	0.466	345
	HB	35973	0.92	8.346	4.165	0.319	549
	HG1	1245	-1.783	9.129	5.047	1.342	52
	MG	36225	-0.973	3.28	1.137	0.210	1152
	C	43067	165.5	185.319	174.547	1.688	483
	CA	59645	40.737	73.254	62.203	2.538	188
	CB	54712	29.97	81.526	69.699	1.668	663
	CG2	31401	11.7	35.093	21.544	1.097	731
	N	65560	95.262	141.606	115.351	4.664	449
TRP	H	14336	5.16	11.75862	8.257	0.767	128
	HA	8439	2.043	6.89	4.652	0.510	114
	HB2	7876	0.42	4.54	3.186	0.334	179
	HB3	7631	0.257	5.620	3.123	0.362	173
	HD1	6878	4.90	8.93	7.136	0.335	194
	HE1	8113	4.69	13.490	10.090	0.631	220
	HE3	5939	4.89	10	7.322	0.414	211
	HH2	5882	4.372	8.797	6.986	0.349	224
	HZ2	6373	4.655	8.5980	7.289	0.312	220
	HZ3	5741	3.877	8.898	6.881	0.364	181
	C	8440	166.766	182.7	176.233	1.975	53
	CA	11807	43.503	81.0	57.736	2.486	50
	CB	10779	18.633	52.3	29.889	1.980	117
	CD1	4284	108.450	135.599	126.543	1.903	115
	CD2	146	22.530	132.622	127.329	8.942	4
	CE2	164	113.888	177.710	137.658	6.580	8
	CE3	3570	93.343	137.6	120.479	1.865	112
	CG	201	102.53	116.526	110.981	1.894	8
	CH2	3800	91.616	131.540	123.782	1.595	99
	CZ2	4075	81.812	132.031	114.277	1.439	113
	CZ3	3628	98.613	138.390	121.366	1.609	103
	N	13130	101.970	138.113	121.538	4.060	156
	NE1	6484	106.0	141.38	129.274	2.114	177
TYR	H	38359	4.156	12.34	8.274	0.714	299
	H1	1	8.359	8.359	8.359
	HA	22270	1.188	6.825	4.597	0.542	295
	HB2	20395	-0.494	4.7	2.908	0.360	443
	HB3	19835	-0.192	4.7	2.847	0.380	473
	HD1	17314	4.684	8.538	6.940	0.288	530
	HD2	15109	4.43	8.891	6.936	0.289	465
	HE1	16418	4.58	8.0400	6.701	0.222	472
	HE2	14429	4.58	8.5	6.703	0.223	411
	HH	292	-0.788	13.748	9.109	1.573	14
	C	23176	165.167	184.78	175.538	1.932	160
	CA	31973	38.582	69.56	58.160	2.468	91
	CB	29309	25.321	57.732	39.221	2.110	229
	CD1	10577	109.445	141.572	132.718	1.393	240
	CD2	7395	109.445	139.7599743	132.715	1.514	148
	CE1	10453	92.486	137.420	117.943	1.319	240
	CE2	7323	106.548	135.823	117.925	1.234	139
	CG	355	117.7	155.9	129.650	3.273	12
	CZ	239	126.43	161.75577	156.895	2.403	6
	N	35963	61.07	144.96	120.432	4.045	288
VAL	H	81850	3.98	12.585	8.266	0.653	567
	H1	1	8.194	8.194	8.194
	HA	48719	0.972	6.490	4.158	0.564	230
	HB	44654	-1.240	3.758	1.985	0.309	973
	MG1	46258	-1.55	2.573	0.822	0.261	1395
	MG2	45369	-2.32	3.32	0.805	0.277	1311
	C	52774	164.438	183.949	175.712	1.839	364
	CA	71943	39.654	77.145	62.520	2.813	152
	CB	66023	17.205	45.331	32.671	1.755	433
	CG1	41456	12.071	32.27	21.483	1.361	589
	CG2	39981	11.375	33.118	21.300	1.517	494
	N	79308	93.758	143.29	121.102	4.326	914