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	93985	3.53	13.9288	8.195	0.569	1016
	H1	1	7.401	7.401	7.401
	HA	54630	0.870	6.514	4.238	0.418	1651
	MB	52783	-0.830	3.4106	1.356	0.244	1666
	C	61046	164.477	187.2	177.810	2.012	513
	CA	82350	35.77	72.252	53.126	1.915	421
	CB	77722	6.606	40.32	18.958	1.739	1462
	N	90489	98.053	142.81	123.408	3.398	962
ARG	H	61360	3.566	12.69	8.234	0.594	579
	HA	37175	1.291	6.618	4.285	0.443	746
	HB2	33225	-0.611	3.74	1.795	0.255	897
	HB3	31329	-0.74	3.74	1.766	0.267	863
	HD2	28889	1.041	4.849	3.118	0.227	1024
	HD3	26237	0.230	4.689	3.103	0.253	864
	HE	8984	2.201	11.88	7.358	0.567	479
	HG2	29446	-0.688	3.510	1.566	0.260	862
	HG3	27266	-0.742	3.510	1.547	0.277	869
	HH11	707	5.642	9.82	6.894	0.427	39
	HH12	552	5.920	8.76	6.843	0.355	29
	HH21	606	4.845	9.663	6.805	0.394	43
	HH22	500	5.920	8.776	6.794	0.348	41
	C	37542	167.086	184.51	176.489	1.955	199
	CA	52425	35.7	74.477	56.758	2.253	171
	CB	48363	17.979	45.120	30.623	1.767	680
	CD	25131	27.121	51.425	43.164	0.918	682
	CG	25036	18.22	49.3900	27.214	1.193	513
	CZ	668	113.281	180.3	159.874	3.525	57
	N	57448	102.427	137.600	120.918	3.566	514
	NE	5000	67.00	99.808	84.596	1.606	1512
	NH1	157	67.6	87.82	74.135	4.857	39
	NH2	132	68.69691793	87.83	72.769	2.916	46
ASN	H	50611	2.610	12.675	8.322	0.606	786
	HA	30453	1.752	6.600	4.658	0.349	608
	HB2	28157	0.18	4.47	2.802	0.305	765
	HB3	27128	-0.074	4.766	2.748	0.324	746
	HD21	20287	2.06	9.767	7.328	0.474	363
	HD22	20000	2.578	9.986	7.148	0.490	418
	C	31758	166.8	187.551	175.278	1.736	249
	CA	44290	41.197	68.563	53.506	1.836	305
	CB	41645	23.164	57.35	38.676	1.633	708
	CG	2362	111.6	183.8	176.718	2.342	18
	N	47983	101.712	137.49	118.984	3.814	340
	ND2	17284	99.4	134.500	112.753	2.233	423
ASP	H	71785	4.062	12.68	8.294	0.550	952
	H1	1	8.133	8.133	8.133
	HA	42057	2.171	6.93	4.581	0.306	978
	HB2	38613	-0.39	4.600	2.711	0.258	870
	HB3	36966	-0.362	4.58	2.660	0.265	857
	HD2	11	0.968	12.12	6.436	3.216
	C	45871	166.8	182.955	176.418	1.667	394
	CA	62826	41.113	67.166	54.656	1.984	262
	CB	58993	26.5008	58.51	40.865	1.572	994
	CG	836	169.68	186.5	179.250	1.844	42
	N	69416	98.471	143.52	120.756	3.695	492
CYS	H	24350	4.379	12.660	8.376	0.672	201
	HA	18383	1.64	6.448	4.656	0.534	217
	HB2	17573	-0.488	4.715	2.955	0.426	509
	HB3	17112	-0.83	4.77	2.892	0.438	510
	HG	226	-1.830	8.486	2.069	1.277	9
	C	11667	166.733	187.591	174.802	2.033	63
	CA	17632	41.514	68.074	58.008	3.450	24
	CB	16680	17.99	63.89	33.440	6.565	23
	N	19351	100.48	138.678	120.089	4.347	152
GLN	H	54765	3.505	12.6575	8.219	0.555	670
	HA	31239	1.567	7.34	4.258	0.415	751
	HB2	27902	-0.216	4.025	2.044	0.248	612
	HB3	26503	-0.520	4.04	2.015	0.260	617
	HE21	18869	3.39	9.922	7.228	0.439	289
	HE22	18608	3.59	9.79	7.035	0.434	344
	HG2	25782	-0.212	4.440	2.315	0.258	697
	HG3	23828	-0.406	4.44	2.295	0.275	712
	C	34874	164.376	185.308	176.326	1.864	156
	CA	47597	43.453	67.016	56.515	2.060	154
	CB	43966	18.425	44.203	29.149	1.745	673
	CD	2375	171.365	183.929	179.697	1.254	79
	CG	23312	21.64	51.08	33.785	1.090	451
	N	52811	103.877	139.55	120.117	3.422	517
	NE2	16841	92.49	133.301	111.871	1.701	474
GLU	H	94023	4.215	12.692	8.330	0.568	1149
	HA	55522	1.393	6.335	4.237	0.397	1497
	HB2	49388	0.213	3.44	2.021	0.203	1172
	HB3	46345	0.163	3.467	1.997	0.208	1123
	HE2	17	2.727	7.376	4.132	1.447	1
	HG2	45108	0.528	3.77	2.268	0.204	1174
	HG3	41961	0.555	3.832	2.250	0.208	1044
	C	60994	166.8	183.598	176.921	1.867	398
	CA	81932	41.955	71.16	57.292	2.045	331
	CB	75941	18.356	49.560	29.946	1.661	1147
	CD	925	173.41	188.710	182.187	2.286	60
	CG	41060	25.059	54.826	36.106	1.182	842
	N	91199	101.337	138.6	120.816	3.378	886
GLY	H	93033	2.881	12.22	8.328	0.607	2156
	H1	2	8.373	8.677	8.525	0.215
	HA2	53153	0.8215356351	6.983	3.959	0.362	1393
	HA3	50327	0.645	6.983	3.894	0.360	1407
	C	58867	163.029	187.394	173.901	1.772	969
	CA	81637	33.148	61.276	45.345	1.274	1051
	N	88531	91.124	139.866	109.551	3.497	1176
HIS	H	25203	3.139	12.392	8.246	0.662	440
	H2	1	7.839	7.839	7.839
	HA	15658	1.929	8.9	4.599	0.421	517
	HB2	14420	-0.038	8.7	3.104	0.348	653
	HB3	13930	-0.387	8.7	3.048	0.370	641
	HD1	643	2.73	65.5	8.814	4.918	30
	HD2	9807	-0.541	10.907	7.000	0.475	462
	HE1	7614	-0.202	10.8810	7.950	0.571	271
	HE2	283	6.037	16.53	9.613	2.239	26
	C	15653	166.900	183.120	175.240	1.932	93
	CA	22264	42.505	82	56.456	2.282	172
	CB	20690	18.745	46.978	30.253	2.066	310
	CD2	6580	110.516	159.946	120.282	3.232	144
	CE1	5079	104.667	144.756	137.581	2.305	104
	CG	237	117.54	139.557	132.256	2.948	7
	N	23844	103.986	136.549	119.752	4.028	258
	ND1	392	161.40	229.140	192.704	18.668	139
	NE2	421	161.098	226.759	183.352	16.504	26
ILE	H	62816	3.344	11.871	8.254	0.670	471
	HA	37548	1.32	6.362	4.153	0.543	208
	HB	34893	-1.280	3.87	1.788	0.286	727
	HG12	31221	-2.12	2.849	1.274	0.391	489
	HG13	29991	-2.368	2.990	1.203	0.404	463
	MD	36436	-1.8250	2.82	0.683	0.279	1145
	MG	33189	-1.468	2.198	0.777	0.266	1056
	C	40096	166.4030	187.551	175.961	1.869	295
	CA	55040	39.563	71.856	61.665	2.669	126
	CB	50708	18.1	51.876	38.535	1.974	452
	CD1	33308	1.358	31.913	13.386	1.639	717
	CG1	28501	8.767	42.087	27.752	1.701	446
	CG2	30335	3.448	37.008	17.515	1.307	716
	N	60449	83.327	138.12	121.410	4.143	856
LEU	H	105486	3.012	13.220	8.214	0.626	801
	H1	6	7.340	8.484	8.204	0.446
	HA	62205	1.721	6.420	4.293	0.449	726
	HB2	56364	-1.292	4.4850	1.610	0.336	1106
	HB3	53886	-1.777	4.4850	1.529	0.359	1096
	HG	48777	-1.06	3.9	1.511	0.330	995
	MD1	58897	-1.76	3.434	0.754	0.273	2034
	MD2	56725	-1.922	3.434	0.735	0.279	1894
	C	67236	166.222	189.78	177.099	1.895	498
	CA	92078	42.686	67.880	55.670	2.088	294
	CB	84871	26.4	53.70	42.203	1.815	1195
	CD1	51742	10.945	36.85	24.615	1.585	563
	CD2	49429	9.860	32.515	24.096	1.666	441
	CG	43528	15.3000	37.8	26.782	1.072	1226
	N	101062	84.655	177.633	121.860	3.803	668
LYS	H	88124	3.258	12.031	8.176	0.583	1051
	HA	53904	0.68	7.96	4.253	0.419	1121
	HB2	47670	-0.300	3.819	1.779	0.237	1269
	HB3	44860	-0.449	3.819	1.753	0.256	1179
	HD2	37856	-1.6800	3.19	1.607	0.206	1268
	HD3	34226	-0.534	3.193	1.600	0.209	1148
	HE2	37342	0.750	4.43	2.914	0.192	1286
	HE3	33111	1.171	4.550	2.908	0.196	1146
	HG2	42752	-0.77	3.128	1.369	0.247	1371
	HG3	39598	-0.871	3.046	1.355	0.261	1236
	C	54321	166.633	185.000	176.720	1.887	362
	CA	75035	40.726	75.496	56.942	2.142	263
	CB	69414	15.95	51.0370	32.737	1.736	1087
	CD	34962	15.366	42.868	28.967	1.090	1117
	CE	33534	22.662	56.0	41.894	0.864	1210
	CG	37326	16.845	40.50	24.895	1.101	1106
	N	83156	101.1	140.3	121.136	3.659	683
	NZ	137	20.9	47.3444	33.163	2.626	136
	QZ	1479	1.320	9.90	7.413	0.608	68
MET	H	24825	4.865	12.456	8.251	0.569	229
	H1	1	8.237	8.237	8.237
	HA	15282	1.127	6.35	4.389	0.453	318
	HB2	13483	-1.05	4.07	2.029	0.321	383
	HB3	12660	-0.99	3.47	1.995	0.332	312
	HG2	12267	-0.528	4.400	2.420	0.355	381
	HG3	11610	-0.528	4.240	2.396	0.370	363
	ME	9643	-0.713	8.381	1.888	0.373	354
	C	16511	165.891	185.212	176.248	2.020	80
	CA	23076	43.281	66.860	56.122	2.178	88
	CB	21140	17.370	54.9078	32.910	2.129	316
	CE	8887	0.000	48.46	17.114	1.692	150
	CG	10687	15.937	51.7	32.032	1.304	229
	N	24170	102.804	138.547	120.171	3.412	236
PHE	H	44497	3.549	12.357	8.327	0.709	398
	HA	26118	1.33	6.868	4.603	0.553	202
	HB2	24096	0.159	4.461	3.001	0.358	484
	HB3	23508	-0.212	4.690	2.941	0.380	498
	HD1	19594	4.469	8.6518	7.056	0.309	592
	HD2	16841	4.469	8.6518	7.060	0.310	506
	HE1	16990	4.378	8.41	7.086	0.306	540
	HE2	14757	4.378	8.41	7.084	0.310	474
	HZ	11671	4.324	8.9479	6.998	0.413	396
	C	27844	166.845	184.929	175.482	1.937	180
	CA	38455	36.030	69.821	58.108	2.531	128
	CB	35704	25.52	56.739	39.861	2.023	331
	CD1	11945	116.948	148.7280	131.576	1.255	291
	CD2	8422	115.549	140.309	131.572	1.219	201
	CE1	10358	114.754	139.560	130.718	1.331	239
	CE2	7297	114.7	139.70	130.756	1.226	167
	CG	390	127.24	156.3	138.243	2.783	18
	CZ	7645	108.011	147.2589	129.241	1.527	164
	N	42331	101.474	139.02	120.374	4.061	257
PRO	H	9	7.808	9.1660	8.524	0.443
	HA	30367	1.044	8.080	4.386	0.321	899
	HB2	27623	-0.75	4.590	2.079	0.339	790
	HB3	26803	-0.785	3.79	2.003	0.347	758
	HD2	25043	0.306	5.357	3.651	0.344	827
	HD3	24171	0.10	5.357	3.620	0.370	932
	HG2	24454	-0.7800	4.418	1.927	0.301	934
	HG3	22689	-0.880	4.418	1.906	0.312	868
	C	31725	168.381	183.423	176.771	1.431	458
	CA	43652	45.436	72.28	63.329	1.478	532
	CB	40170	20.914	50.25	31.836	1.140	1027
	CD	22537	26.918	66.221	50.342	1.042	485
	CG	22714	18.2800	50.753	27.198	1.107	523
	N	2907	110.492	145.74	135.657	5.121	366
SER	H	80491	2.9640	13.13	8.277	0.552	1127
	H1	1	7.930	7.930	7.930
	HA	46633	1.277	6.8530	4.466	0.391	1309
	HB2	42142	1.698	5.660	3.870	0.249	1060
	HB3	38938	1.190	5.574	3.846	0.267	1000
	HG	780	0.13	8.97	5.336	1.048	47
	C	51637	164.470	197.1	174.628	1.673	606
	CA	71565	45.13	73.678	58.669	2.014	348
	CB	65758	30.255	78.834	63.788	1.499	964
	N	77312	95.97	133.684	116.338	3.362	899
THR	H	68745	5.173	11.804	8.225	0.602	859
	H1	1	8.810	8.810	8.810
	HA	40254	1.65	7.468	4.446	0.465	358
	HB	36083	0.92	8.346	4.165	0.319	549
	HG1	1246	-1.783	9.129	5.044	1.345	52
	MG	36342	-0.973	3.28	1.137	0.211	1149
	C	43361	165.5	185.319	174.547	1.687	486
	CA	60016	40.737	73.254	62.200	2.535	188
	CB	55023	29.97	81.526	69.699	1.667	667
	CG2	31513	11.7	35.093	21.543	1.097	732
	N	66093	95.262	141.606	115.353	4.656	458
TRP	H	14407	5.16	11.75862	8.257	0.767	128
	HA	8475	2.043	6.89	4.652	0.509	117
	HB2	7909	0.42	4.54	3.186	0.334	180
	HB3	7665	0.257	5.620	3.123	0.362	173
	HD1	6896	4.90	8.93	7.136	0.334	195
	HE1	8141	4.69	13.490	10.090	0.630	223
	HE3	5949	4.89	10	7.322	0.414	211
	HH2	5889	4.372	8.797	6.986	0.349	224
	HZ2	6380	4.655	8.5980	7.289	0.312	221
	HZ3	5749	3.877	8.898	6.881	0.364	181
	C	8486	166.766	182.7	176.231	1.973	53
	CA	11868	43.503	81.0	57.732	2.484	50
	CB	10837	18.633	52.3	29.887	1.979	117
	CD1	4296	108.450	135.599	126.542	1.903	115
	CD2	146	22.530	132.622	127.329	8.942	4
	CE2	166	113.888	177.710	137.520	6.779	9
	CE3	3577	93.343	137.6	120.480	1.864	112
	CG	201	102.53	116.526	110.981	1.894	8
	CH2	3806	91.616	131.540	123.782	1.594	99
	CZ2	4083	81.812	132.031	114.277	1.438	113
	CZ3	3635	98.613	138.390	121.367	1.609	103
	N	13199	101.970	138.113	121.537	4.057	159
	NE1	6506	106.0	141.38	129.275	2.112	177
TYR	H	38632	4.156	12.34	8.273	0.713	300
	H1	1	8.359	8.359	8.359
	HA	22353	1.188	6.825	4.597	0.542	296
	HB2	20455	-0.494	4.7	2.908	0.360	444
	HB3	19895	-0.192	4.7	2.847	0.380	474
	HD1	17333	4.684	8.538	6.940	0.288	531
	HD2	15118	4.43	8.891	6.936	0.289	465
	HE1	16432	4.58	8.0400	6.701	0.222	473
	HE2	14438	4.58	8.5	6.703	0.223	412
	HH	292	-0.788	13.748	9.109	1.573	14
	C	23347	165.167	184.78	175.536	1.929	164
	CA	32202	38.582	69.56	58.157	2.465	91
	CB	29493	25.321	57.732	39.222	2.109	231
	CD1	10592	109.445	141.572	132.718	1.392	241
	CD2	7398	109.445	139.7599743	132.715	1.514	149
	CE1	10463	92.486	137.420	117.943	1.319	240
	CE2	7326	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	36253	61.07	144.96	120.437	4.042	293
VAL	H	82367	3.98	12.585	8.266	0.652	574
	H1	1	8.194	8.194	8.194
	HA	48872	0.972	6.490	4.158	0.564	230
	HB	44748	-1.240	3.758	1.985	0.309	977
	MG1	46394	-1.55	2.573	0.822	0.261	1398
	MG2	45472	-2.32	3.32	0.805	0.277	1317
	C	53117	164.438	183.949	175.713	1.836	371
	CA	72385	39.654	77.145	62.519	2.810	152
	CB	66357	17.205	45.331	32.670	1.753	439
	CG1	41580	12.071	32.27	21.484	1.361	596
	CG2	40082	11.375	33.118	21.299	1.516	495
	N	79859	93.758	143.29	121.105	4.321	930