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	92362	3.53	13.9288	8.196	0.570	1001
	H1	1	7.401	7.401	7.401
	HA	53950	0.870	6.514	4.237	0.419	1621
	MB	52158	-0.868	3.4106	1.356	0.244	1655
	C	60037	164.477	187.2	177.813	2.012	514
	CA	81117	35.77	72.252	53.128	1.916	415
	CB	76525	6.606	40.378	18.958	1.742	1428
	N	88803	98.053	142.81	123.404	3.403	941
ARG	H	60671	3.566	12.69	8.234	0.595	572
	HA	36860	1.291	6.618	4.285	0.443	739
	HB2	32943	-0.611	3.74	1.795	0.254	911
	HB3	31055	-0.74	3.74	1.765	0.267	851
	HD2	28658	1.041	4.849	3.118	0.227	1016
	HD3	26010	0.220	4.689	3.103	0.254	859
	HE	8912	2.201	11.88	7.357	0.567	479
	HG2	29198	-0.688	3.510	1.566	0.260	859
	HG3	27024	-0.742	3.510	1.547	0.277	862
	HH11	706	5.642	9.82	6.893	0.428	38
	HH12	549	5.920	8.76	6.844	0.356	27
	HH21	604	4.845	9.663	6.805	0.395	38
	HH22	498	5.920	8.776	6.795	0.348	41
	C	37109	167.086	184.51	176.487	1.956	194
	CA	51847	35.7	74.477	56.755	2.254	168
	CB	47809	17.979	44.328	30.622	1.767	670
	CD	24858	27.121	51.425	43.163	0.919	672
	CG	24761	18.22	49.3900	27.212	1.191	505
	CZ	668	113.281	180.3	159.874	3.525	57
	N	56750	102.427	137.600	120.921	3.569	508
	NE	4936	67.00	99.808	84.594	1.605	1500
	NH1	157	67.6	87.82	74.135	4.857	39
	NH2	132	68.69691793	87.83	72.769	2.916	45
ASN	H	49774	2.610	12.675	8.322	0.607	759
	HA	30133	2.040	6.600	4.658	0.348	606
	HB2	27862	0.18	4.47	2.802	0.306	746
	HB3	26840	-0.074	4.766	2.748	0.325	738
	HD21	20121	2.06	9.767	7.327	0.474	360
	HD22	19836	2.578	9.986	7.148	0.490	415
	C	31280	166.8	187.551	175.280	1.739	244
	CA	43637	41.197	68.563	53.510	1.836	309
	CB	41029	23.164	57.35	38.679	1.633	694
	CG	2327	111.6	183.8	176.717	2.352	18
	N	47118	101.712	137.49	118.986	3.821	329
	ND2	17133	99.4	134.500	112.753	2.233	416
ASP	H	70702	4.062	12.68	8.294	0.551	938
	H1	1	8.133	8.133	8.133
	HA	41622	2.171	6.93	4.581	0.306	973
	HB2	38233	-0.39	6.6	2.711	0.259	857
	HB3	36606	-0.362	4.58	2.660	0.266	843
	HD2	10	0.968	12.12	6.567	3.358
	C	45199	166.8	182.955	176.421	1.667	384
	CA	61989	41.113	67.166	54.659	1.984	255
	CB	58212	26.5008	58.51	40.866	1.572	978
	CG	824	169.68	186.5	179.237	1.850	42
	N	68306	98.471	143.52	120.754	3.698	474
CYS	H	24093	4.379	12.660	8.377	0.672	201
	HA	18198	1.64	6.448	4.655	0.534	215
	HB2	17393	-0.488	4.715	2.955	0.427	503
	HB3	16934	-0.83	4.77	2.892	0.438	507
	HG	226	-1.830	8.486	2.069	1.277	9
	C	11505	166.733	187.591	174.805	2.031	63
	CA	17400	41.514	68.074	58.021	3.447	24
	CB	16454	17.99	63.89	33.412	6.562	23
	N	19104	100.48	138.678	120.092	4.352	151
GLN	H	53861	3.505	12.6575	8.219	0.556	659
	HA	30891	1.567	7.34	4.257	0.416	740
	HB2	27606	-0.14	4.025	2.044	0.247	617
	HB3	26213	-0.520	4.04	2.015	0.260	608
	HE21	18718	3.39	9.922	7.227	0.439	286
	HE22	18458	3.59	9.79	7.035	0.434	344
	HG2	25515	-0.212	4.440	2.315	0.258	691
	HG3	23568	-0.406	4.44	2.295	0.275	707
	C	34376	166.539	185.308	176.329	1.864	155
	CA	46950	43.453	67.016	56.517	2.062	153
	CB	43357	18.425	44.203	29.150	1.745	669
	CD	2349	171.365	183.929	179.697	1.257	79
	CG	23042	21.64	51.08	33.784	1.090	444
	N	51917	103.877	139.55	120.114	3.424	513
	NE2	16701	92.49	133.301	111.870	1.691	475
GLU	H	92529	4.215	12.692	8.331	0.569	1136
	HA	54901	1.393	6.335	4.237	0.397	1483
	HB2	48882	0.340	3.44	2.021	0.203	1157
	HB3	45870	0.285	3.467	1.997	0.208	1112
	HE2	17	2.727	7.376	4.132	1.447	1
	HG2	44660	0.528	3.77	2.268	0.204	1168
	HG3	41540	0.555	3.832	2.250	0.208	1037
	C	59997	166.8	183.598	176.921	1.868	389
	CA	80727	41.955	71.16	57.292	2.048	327
	CB	74839	18.356	49.560	29.947	1.663	1120
	CD	911	173.41	188.710	182.193	2.278	60
	CG	40585	25.059	54.826	36.107	1.181	833
	N	89694	101.337	138.6	120.814	3.383	872
GLY	H	91676	2.881	12.22	8.328	0.608	2110
	H1	2	8.373	8.677	8.525	0.215
	HA2	52570	0.8215356351	6.983	3.959	0.362	1384
	HA3	49766	0.645	6.983	3.894	0.360	1395
	C	57929	163.029	187.394	173.898	1.770	955
	CA	80518	33.148	61.276	45.345	1.275	1035
	N	87110	91.124	139.866	109.551	3.504	1166
HIS	H	24851	3.139	12.392	8.245	0.662	436
	H2	1	7.839	7.839	7.839
	HA	15489	1.929	8.9	4.599	0.422	516
	HB2	14261	-0.038	8.7	3.104	0.348	651
	HB3	13773	-0.387	8.7	3.048	0.370	640
	HD1	639	2.73	65.5	8.813	4.931	30
	HD2	9720	-0.541	10.907	7.000	0.476	458
	HE1	7560	-0.202	10.8810	7.949	0.572	271
	HE2	280	6.037	16.53	9.603	2.249	26
	C	15435	166.900	183.120	175.241	1.932	93
	CA	21986	42.505	82	56.459	2.284	169
	CB	20423	18.745	46.978	30.256	2.070	305
	CD2	6501	110.516	159.946	120.288	3.246	140
	CE1	5029	104.667	144.756	137.583	2.313	103
	CG	237	117.54	139.557	132.256	2.948	7
	N	23492	103.986	136.48	119.745	4.019	252
	ND1	387	161.40	229.140	192.694	18.688	127
	NE2	414	161.098	226.759	183.316	16.475	26
ILE	H	61956	3.344	11.871	8.255	0.670	467
	HA	37153	1.32	6.362	4.153	0.543	208
	HB	34527	-1.280	3.87	1.788	0.286	721
	HG12	30909	-2.12	2.849	1.274	0.391	483
	HG13	29683	-2.368	2.990	1.203	0.405	453
	MD	36015	-1.468	2.82	0.683	0.279	1134
	MG	32837	-1.468	2.198	0.777	0.266	1044
	C	39577	166.4030	187.551	175.961	1.870	293
	CA	54369	39.563	71.856	61.665	2.671	125
	CB	50083	18.1	51.876	38.533	1.976	441
	CD1	32898	1.358	31.913	13.385	1.640	710
	CG1	28164	8.767	42.087	27.752	1.702	441
	CG2	29969	3.448	37.008	17.516	1.308	709
	N	59599	83.327	138.12	121.407	4.146	838
LEU	H	104160	3.012	13.220	8.215	0.626	796
	H1	6	7.340	8.484	8.204	0.446
	HA	61609	1.721	6.420	4.293	0.449	718
	HB2	55830	-1.252	4.1281	1.610	0.336	1099
	HB3	53384	-1.777	4.167	1.529	0.358	1090
	HG	48321	-1.06	3.9	1.511	0.330	985
	MD1	58312	-1.76	3.434	0.754	0.273	2012
	MD2	56220	-1.922	3.434	0.735	0.279	1881
	C	66413	166.222	189.78	177.101	1.896	493
	CA	91020	42.686	67.880	55.668	2.089	291
	CB	83876	26.4	53.70	42.204	1.816	1177
	CD1	51186	10.945	36.85	24.614	1.588	554
	CD2	48940	9.860	32.515	24.098	1.668	435
	CG	43070	15.3000	37.8	26.782	1.074	1200
	N	99735	84.655	177.633	121.863	3.805	649
LYS	H	87018	3.258	12.031	8.175	0.584	1036
	HA	53312	0.68	7.96	4.253	0.419	1110
	HB2	47196	-0.300	3.819	1.779	0.237	1259
	HB3	44403	-0.449	3.819	1.753	0.256	1169
	HD2	37495	-1.6800	3.19	1.607	0.205	1280
	HD3	33868	-0.534	3.193	1.600	0.209	1141
	HE2	37016	0.750	4.43	2.914	0.193	1263
	HE3	32769	1.171	4.550	2.908	0.197	1133
	HG2	42325	-0.77	3.128	1.369	0.247	1363
	HG3	39196	-0.871	3.046	1.355	0.261	1229
	C	53514	166.633	185.000	176.721	1.890	357
	CA	74050	40.726	75.496	56.944	2.143	263
	CB	68540	15.95	46.600	32.737	1.736	1074
	CD	34551	15.366	42.868	28.967	1.091	1106
	CE	33156	22.662	56.0	41.894	0.863	1204
	CG	36886	16.845	40.50	24.895	1.103	1100
	N	82023	101.1	140.3	121.132	3.659	676
	NZ	133	20.9	47.3444	33.174	2.642	131
	QZ	1472	1.320	9.90	7.417	0.603	65
MET	H	24484	4.865	12.456	8.252	0.568	223
	H1	1	8.237	8.237	8.237
	HA	15141	1.127	6.35	4.388	0.453	316
	HB2	13363	-1.05	4.07	2.029	0.320	380
	HB3	12539	-0.99	3.47	1.995	0.332	310
	HG2	12152	-0.528	4.400	2.420	0.355	376
	HG3	11498	-0.528	4.240	2.396	0.370	361
	ME	9539	-0.713	8.381	1.889	0.374	348
	C	16323	165.891	185.212	176.248	2.022	80
	CA	22825	43.281	66.860	56.123	2.177	87
	CB	20910	17.370	54.9078	32.911	2.129	311
	CE	8787	0.000	48.46	17.113	1.688	144
	CG	10581	15.937	51.7	32.031	1.302	221
	N	23823	102.804	138.547	120.171	3.413	234
PHE	H	43855	3.549	12.357	8.329	0.709	390
	HA	25850	1.33	6.868	4.603	0.553	201
	HB2	23850	0.159	4.461	3.001	0.359	478
	HB3	23262	-0.212	4.690	2.942	0.380	494
	HD1	19462	4.469	8.6518	7.056	0.309	587
	HD2	16714	4.469	8.6518	7.060	0.310	503
	HE1	16880	4.378	8.41	7.086	0.306	538
	HE2	14652	4.378	8.41	7.085	0.310	470
	HZ	11582	4.324	8.9479	6.997	0.413	395
	C	27487	166.845	184.929	175.481	1.938	179
	CA	37997	36.030	69.821	58.107	2.532	127
	CB	35267	25.52	56.739	39.863	2.025	328
	CD1	11834	116.948	148.7280	131.574	1.257	291
	CD2	8337	115.549	140.309	131.568	1.221	200
	CE1	10268	114.754	139.560	130.717	1.334	237
	CE2	7223	114.7	139.70	130.755	1.229	166
	CG	389	127.24	156.3	138.244	2.787	17
	CZ	7566	108.011	147.2589	129.238	1.531	160
	N	41693	101.474	139.02	120.371	4.069	251
PRO	H	8	7.808	9.1660	8.519	0.473
	HA	30073	1.044	8.080	4.386	0.320	895
	HB2	27358	-0.75	4.590	2.079	0.339	782
	HB3	26540	-0.785	3.79	2.003	0.348	741
	HD2	24828	0.306	5.357	3.651	0.344	820
	HD3	23961	0.10	5.357	3.619	0.369	930
	HG2	24243	-0.7800	4.418	1.927	0.301	929
	HG3	22484	-0.880	4.418	1.906	0.312	861
	C	31193	168.381	183.423	176.775	1.433	453
	CA	42976	45.436	72.28	63.331	1.476	522
	CB	39524	20.914	50.25	31.835	1.142	1018
	CD	22264	26.918	66.221	50.340	1.045	478
	CG	22423	18.2800	50.753	27.198	1.109	520
	N	2825	110.492	145.74	135.630	5.146	362
SER	H	79319	2.9640	13.13	8.277	0.554	1104
	H1	1	7.930	7.930	7.930
	HA	46164	1.277	6.8530	4.466	0.392	1280
	HB2	41723	1.698	5.660	3.870	0.249	1056
	HB3	38528	1.190	5.574	3.847	0.267	989
	HG	778	0.13	8.97	5.336	1.049	47
	C	50900	164.470	197.1	174.627	1.669	598
	CA	70600	45.13	73.678	58.670	2.017	344
	CB	64833	30.255	78.834	63.789	1.503	956
	N	76115	95.97	133.684	116.336	3.369	887
THR	H	67774	5.173	11.804	8.225	0.603	839
	H1	1	8.810	8.810	8.810
	HA	39759	1.65	7.468	4.446	0.466	343
	HB	35646	0.92	8.346	4.166	0.320	542
	HG1	1239	-1.783	9.129	5.048	1.340	53
	MG	35881	-0.973	3.28	1.138	0.210	1150
	C	42725	165.5	185.319	174.546	1.686	484
	CA	59229	40.737	73.254	62.201	2.537	188
	CB	54299	29.97	81.526	69.698	1.670	659
	CG2	31085	11.7	36.170	21.543	1.102	718
	N	65083	95.262	141.606	115.348	4.662	449
TRP	H	14259	5.16	11.75862	8.258	0.768	125
	HA	8403	2.043	6.89	4.651	0.510	114
	HB2	7842	0.42	4.54	3.186	0.334	179
	HB3	7597	0.257	5.620	3.122	0.362	173
	HD1	6847	4.90	8.93	7.137	0.334	194
	HE1	8069	4.69	13.490	10.090	0.632	220
	HE3	5915	4.89	10	7.322	0.414	211
	HH2	5859	4.372	8.797	6.985	0.349	223
	HZ2	6342	4.655	8.5980	7.289	0.312	220
	HZ3	5717	3.877	8.898	6.881	0.364	181
	C	8389	166.766	182.7	176.234	1.975	53
	CA	11746	43.503	81.0	57.735	2.486	50
	CB	10715	18.633	52.3	29.892	1.981	116
	CD1	4257	108.450	135.599	126.543	1.905	111
	CD2	146	22.530	132.622	127.329	8.942	4
	CE2	164	113.888	177.710	137.658	6.580	8
	CE3	3546	93.343	137.6	120.481	1.868	112
	CG	201	102.53	116.526	110.981	1.894	8
	CH2	3777	91.616	131.540	123.789	1.579	97
	CZ2	4049	81.812	132.031	114.271	1.420	111
	CZ3	3605	98.613	138.390	121.364	1.612	103
	N	13049	101.970	138.113	121.543	4.062	155
	NE1	6443	106.0	141.38	129.271	2.115	177
TYR	H	38126	4.156	12.34	8.274	0.714	297
	H1	1	8.359	8.359	8.359
	HA	22105	1.188	6.825	4.597	0.542	295
	HB2	20250	-0.494	4.7	2.908	0.360	441
	HB3	19696	-0.192	4.7	2.846	0.380	472
	HD1	17210	4.684	8.538	6.939	0.289	524
	HD2	15011	4.43	8.891	6.936	0.289	463
	HE1	16313	4.58	8.0400	6.701	0.222	472
	HE2	14329	4.58	8.5	6.703	0.223	410
	HH	287	-0.788	13.748	9.088	1.571	13
	C	23011	165.167	184.78	175.538	1.932	159
	CA	31757	38.582	69.56	58.159	2.469	90
	CB	29096	25.321	57.732	39.223	2.112	228
	CD1	10485	109.445	141.572	132.719	1.395	239
	CD2	7332	109.445	139.7599743	132.713	1.518	146
	CE1	10355	92.486	137.420	117.943	1.322	238
	CE2	7258	106.548	135.823	117.922	1.238	139
	CG	354	117.7	155.9	129.656	3.275	12
	CZ	238	126.43	161.75577	156.899	2.407	6
	N	35734	61.07	144.96	120.432	4.046	287
VAL	H	81298	3.98	12.585	8.266	0.653	567
	H1	1	8.194	8.194	8.194
	HA	48328	0.972	6.490	4.157	0.564	230
	HB	44288	-1.240	3.758	1.985	0.309	969
	MG1	45898	-1.55	2.573	0.822	0.261	1387
	MG2	45007	-2.32	3.32	0.805	0.277	1307
	C	52339	164.438	183.949	175.713	1.838	362
	CA	71433	39.654	77.145	62.521	2.813	152
	CB	65513	17.205	45.331	32.669	1.755	431
	CG1	41104	12.071	32.27	21.483	1.361	587
	CG2	39634	11.375	33.118	21.299	1.518	493
	N	78748	93.758	143.29	121.099	4.325	905