BMRB - Biological Magnetic Resonance Bank

Statistics Calculated for All 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	107034	-0.914	131.25	8.195	0.892	135
	HA	66583	-2.52	17.870	4.243	0.439	1304
	HN	1	8.32	8.32	8.320
	MB	64536	-14.040	5.48	1.353	0.275	1175
	C	69328	0.037	187.2	177.747	3.505	44
	CA	94412	17.007	354.698	53.145	2.634	95
	CB	89652	-40.993	318.868	19.027	2.872	218
	N	102868	0.049	766	123.377	5.703	124
ARG	H	70264	0.011	178	8.240	0.985	48
	HA	45351	1.212	12.57	4.287	0.464	557
	HB2	40925	-4.78	27.530	1.789	0.308	535
	HB3	38649	-2.880	27.530	1.760	0.318	560
	HD2	35830	-6.44	5.0	3.108	0.263	711
	HD3	32623	-0.690	44.092	3.094	0.362	394
	HE	12058	1.150	116.661	7.440	2.706	7
	HG2	36473	-1.45	4.2	1.558	0.283	671
	HG3	33802	-1.298	5.47	1.540	0.297	706
	HH11	1009	4.41	11.7	6.933	0.567	22
	HH12	772	4.41	10.727	6.881	0.533	18
	HH21	866	1.233	11.352	6.827	0.643	19
	HH22	712	1.233	60.1410	6.907	2.096	1
	C	43325	0.174	184.96	176.429	3.172	14
	CA	60957	8.369	358.124	56.767	3.168	66
	CB	56486	15.013	329.120	30.670	2.395	159
	CD	31316	18.9350	342.642	43.199	2.785	48
	CG	31117	0.000	328.290	27.248	2.899	58
	CZ	883	43.199	184.497	160.079	6.972	9
	N	65891	0.125	433.808	120.857	4.566	113
	NE	7466	-23.150	149.1080	89.918	13.490	60
	NH1	304	6.450	124.7890	78.866	13.552	6
	NH2	263	66.2	128.470	78.770	13.982	7
ASN	H	58191	0.008	118.641	8.353	1.898	31
	HA	37262	0.896	7.110	4.659	0.360	517
	HB2	34781	-0.827	8.883	2.799	0.334	555
	HB3	33555	-0.948	5.958	2.743	0.357	563
	HD21	25827	0.687	111.320	7.335	0.823	53
	HD22	25496	0.905	111.320	7.145	0.839	117
	C	36583	0.114	187.551	175.217	3.424	21
	CA	51263	2.200	354.022	53.529	3.273	37
	CB	48371	1.9620	342.798	38.711	3.330	54
	CG	3022	0.000	185.503	176.235	8.700	12
	N	55161	0.041	426.314	118.932	5.249	43
	ND2	22338	21.038	1114.29	112.874	12.079	12
ASP	H	83576	-0.35	25.876	8.296	0.580	711
	HA	52269	-3.75	8.66	4.582	0.323	770
	HB2	48467	-5.2	37.4	2.716	0.490	104
	HB3	46472	-1.46	37.2	2.666	0.497	122
	HD2	22	0.968	12.30	5.611	3.198
	C	53507	0.106	184.14	176.362	3.402	28
	CA	73599	5.630	354.531	54.672	2.601	81
	CB	69451	9.7	341.273	40.879	2.417	181
	CG	1158	2.637	188.215	177.398	17.314	14
	N	80665	0.061	428.093	120.720	4.486	127
CYS	H	27901	3.723	12.660	8.373	0.692	169
	HA	21621	-9.858	43.5	4.677	0.940	73
	HB2	20753	-39.82	363.580	3.117	6.032	44
	HB3	20202	-44.2	363.580	3.042	5.472	43
	HG	294	-1.830	10.700	2.080	1.386	6
	C	13510	1.000	187.591	174.743	3.290	10
	CA	20507	30.6688	90.374	57.990	3.494	24
	CB	19476	17.850	111.008	33.458	6.661	21
	N	22633	-147	628	120.334	16.730	82
GLN	H	61566	0.000	122.824	8.244	1.842	23
	HA	37658	0.000	29.948	4.264	0.467	381
	HB2	33978	-1.514	10.461	2.043	0.273	455
	HB3	32262	-1.4980	20.9	2.015	0.319	385
	HE21	23738	-3.41	23.893	7.222	0.498	199
	HE22	23441	0.000	113.695	7.039	0.850	36
	HG2	31593	-1.76	33.5990	2.314	0.328	376
	HG3	29235	-1.395	34.946	2.295	0.352	417
	C	39421	0.069	1755.998	176.322	8.659	16
	CA	54175	1.733	356.830	56.537	2.525	54
	CB	50339	1.843	328.286	29.174	2.395	168
	CD	3007	6.789	190.624	179.339	7.130	7
	CG	28503	0.000	333.032	33.807	2.441	45
	N	59407	0.000	418.059	120.015	4.367	117
	NE2	21361	33.9	412.160	111.878	2.907	71
GLU	H	107736	0.008	123.2260	8.330	0.795	258
	HA	67933	0.433	8.02	4.239	0.409	1250
	HB2	61114	-1.470	4.82	2.018	0.220	877
	HB3	57443	-1.633	8.095	1.995	0.226	827
	HE2	39	0.801	11.96	4.820	1.895	1
	HG2	56203	-0.674	4.69	2.265	0.219	939
	HG3	52253	-0.10	4.69	2.246	0.222	837
	C	70075	0.074	184.71	176.840	4.014	46
	CA	94849	1.056	360.826	57.313	3.095	86
	CB	88370	9.08	330.834	29.991	2.946	139
	CD	1226	0.000	198.609	181.239	13.531	8
	CG	50946	6.16	337.230	36.141	2.816	70
	N	104284	0.044	422.043	120.753	4.473	144
GLY	H	106397	-15.3	121.881	8.327	0.864	477
	H1	2	8.373	8.677	8.525	0.215
	HA2	65300	-3.4	8.64	3.958	0.397	1062
	HA3	61881	-3.936	43.9930	3.890	0.431	881
	C	67324	1.000	189.533	173.832	3.516	66
	CA	94007	2.200	344.994	45.367	2.087	191
	N	101255	0.2	791	109.644	6.514	291
HIS	H	29652	-0.3	177.991	8.258	1.221	40
	HA	19555	0.676	11.38	4.614	0.552	245
	HB2	18139	-2.168	45.897	3.152	1.068	132
	HB3	17572	-6.2	38.5	3.095	1.040	140
	HD1	1119	-15	86.5	9.821	8.209	29
	HD2	12622	-25.85	67.8	7.137	3.133	90
	HE1	9877	-26.6	134.811	7.842	2.442	77
	HE2	423	-15	76.4	11.071	7.584	11
	C	18344	1.000	184.204	175.135	4.505	16
	CA	26326	11.40	355.084	56.494	3.244	67
	CB	24599	13.496	329.046	30.315	3.023	80
	CD2	8332	7.19	159.946	119.922	5.474	59
	CE1	6501	8.198	166.282	137.259	5.491	62
	CG	331	18.669	139.83	131.472	8.708	3
	N	28025	0.2	427.146	119.686	5.058	47
	ND1	906	31.026	261.013	190.491	34.104	2
	NE2	808	17.0	257.572	180.617	19.962	21
ILE	H	72535	0.008	11.871	8.256	0.688	386
	HA	45826	-9.0	173.538	4.162	0.970	7
	HB	42913	-2.442	38.700	1.785	0.389	248
	HG12	38810	-10.1	5.56	1.264	0.446	305
	HG13	37287	-10.1	9.71	1.196	0.478	281
	MD	44392	-4.15	13.891	0.674	0.325	705
	MG	41135	-3.919	6.23	0.770	0.301	660
	C	46479	0	187.551	175.840	4.283	32
	CA	64250	20.877	362.184	61.639	3.249	68
	CB	59496	-34.477	339.785	38.553	2.783	111
	CD1	40550	1.358	314.600	13.487	3.290	118
	CG1	35220	8.0	329.288	27.765	3.200	175
	CG2	37501	0.79	317.615	17.598	3.125	129
	N	69984	0.0000	531	121.440	5.895	138
LEU	H	120905	-0.3	119.596	8.217	0.721	418
	H1	1	7.340	7.340	7.340
	HA	75754	0.000	119.411	4.300	0.625	83
	HB2	69248	-1.825	8.02	1.608	0.358	898
	HB3	66325	-1.825	1579.0	1.549	6.137	1
	HG	60667	-2.08	5.965	1.503	0.348	755
	HN	2	7.62	7.76	7.690	0.099
	MD1	71383	-3.42	30.176	0.747	0.326	1139
	MD2	68751	-3.42	24.59	0.729	0.381	676
	C	77423	0.071	189.78	177.016	3.466	32
	CA	106788	1.056	158.320	55.650	2.207	214
	CB	99094	7.439	93.180	42.215	1.983	679
	CD1	62785	0.438	120.700	24.651	2.002	241
	CD2	59997	0.280	116.300	24.130	2.076	185
	CG	53886	0.000	75.280	26.804	1.457	414
	N	116147	0.044	627	121.953	7.338	124
LYS	H	101904	0.002	123.7085	8.191	1.510	35
	HA	65607	-0.118	33.308	4.256	0.464	625
	HB2	58767	-1.416	10.94	1.775	0.263	957
	HB3	55228	-3.038	9.43	1.748	0.278	913
	HD2	46964	-1.6800	119.620	1.608	0.615	40
	HD3	42118	-2.02	29.047	1.597	0.270	610
	HE2	46276	-0.493	42.02	2.912	0.280	544
	HE3	40717	-0.046	7.344	2.904	0.220	862
	HG2	52958	-1.654	8.362	1.364	0.270	1063
	HG3	48852	-1.83	5.575	1.349	0.279	1018
	HZ	5	7.666	7.989	7.826	0.158
	C	62514	0.112	996.253	176.630	5.287	39
	CA	86911	1.155	359.222	56.943	3.045	79
	CB	80831	-26.686	332.988	32.766	2.756	117
	CD	43213	0.834	329.284	28.995	2.519	83
	CE	41577	-0.130	342.334	41.927	2.896	73
	CG	46002	12.109	325.487	24.953	2.975	98
	N	95938	0.041	427.245	121.062	4.740	155
	NZ	365	1.950	177.2	50.508	32.825	3
	QZ	1831	-10.9	10.506	7.348	1.005	47
MET	H	28668	-0.21	177	8.257	1.165	23
	HA	18703	-0.93	313.565	4.410	2.311	1
	HB2	16674	-27.312	33.750	2.026	0.561	93
	HB3	15657	-27.312	12.94	1.996	0.505	120
	HG2	15276	-33.86	32.7	2.382	1.391	49
	HG3	14427	-33.86	31.7	2.356	1.498	49
	ME	12048	-24.86	10.2000	1.787	1.469	89
	C	19119	2.200	185.212	176.201	3.177	7
	CA	26841	25.7283	85.327	56.120	2.268	64
	CB	24694	0.2	332.173	32.950	3.043	58
	CE	11006	0.000	317.645	17.238	3.991	56
	CG	13320	2.30	332.686	32.064	3.087	33
	N	27939	0.000	428.252	120.131	4.947	48
PHE	H	51557	-0.5	12.357	8.329	0.729	331
	HA	32395	1.33	59.70	4.613	0.710	30
	HB2	30093	-0.463	7.979	2.994	0.378	406
	HB3	29320	-0.212	12.72	2.936	0.396	432
	HD1	24940	0.603	12.154	7.039	0.392	247
	HD2	21183	0.603	12.154	7.041	0.404	206
	HE1	21702	-2.838	14.080	7.065	0.442	182
	HE2	18656	0	12.9	7.064	0.437	169
	HZ	15116	-7.14	43.623	6.995	0.698	122
	C	32602	0.088	184.929	175.449	2.893	13
	CA	45185	4.917	363.618	58.104	3.629	43
	CB	42193	2.161	341.700	39.909	3.389	56
	CD1	15136	7.160	148.7280	131.205	5.750	73
	CD2	10671	7.160	140.309	131.348	4.371	36
	CE1	13134	0.000	149.609	130.346	5.724	64
	CE2	9260	7.307	149.609	130.545	4.078	37
	CG	525	7.229	156.3	137.466	10.479	4
	CZ	9749	7.351	165.611	129.036	4.132	35
	N	49204	0.067	422.843	120.392	5.461	75
PRO	H	16	7.264	9.521	8.543	0.592
	H2	5	8.070	9.673	8.756	0.710
	HA	37193	0.636	135.80	4.385	0.766	51
	HB2	34308	-1.501	5.63	2.069	0.369	611
	HB3	33274	-3.48	6.10	1.997	0.381	619
	HD2	31541	-6.56	7.67	3.637	0.439	464
	HD3	30428	-6.56	8.353	3.603	0.459	563
	HG2	30682	-2.35	7.395	1.918	0.339	739
	HG3	28487	-1.520	4.92	1.895	0.349	684
	C	35623	0	183.517	176.665	4.014	31
	CA	50108	0	363.087	63.326	3.368	95
	CB	46499	0	333.586	31.876	2.923	81
	CD	28098	1.155	350.648	50.344	3.052	66
	CG	28065	2.436	327.402	27.265	3.532	44
	N	3017	0.140	430	134.816	20.973	39
SER	H	89906	-15.3	116.95709	8.274	0.689	399
	HA	56677	1.277	58.739	4.474	0.465	535
	HB2	51589	0.61	9.182	3.868	0.275	808
	HB3	47805	0.61	41.7	3.845	0.335	564
	HG	1087	0.13	11.36	5.386	1.176	26
	HN	1	7.91	7.91	7.910
	C	57922	0.000	197.1	174.557	3.588	41
	CA	80896	4.331	656.505	58.681	3.396	63
	CB	74703	-939.2800	365.087	63.724	4.550	184
	N	86184	0.000	416.964	116.304	4.099	295
THR	H	78889	0.02	21.7	8.226	0.631	685
	HA	49552	0.87	7.468	4.448	0.476	296
	HB	45136	0.087	71.587	4.169	0.629	94
	HG1	1865	-1.783	11.01	5.146	1.450	28
	MG	45182	-12.1	16.3	1.139	0.272	594
	C	49798	4.780	185.918	174.462	3.864	38
	CA	69429	0.971	92.659	62.198	2.717	132
	CB	64040	-939.2800	629.206	69.603	5.172	171
	CG2	38960	7.177	175.6	21.591	1.842	127
	N	75712	0.0	402	115.372	6.086	85
TRP	H	17013	3.421	17.315	8.263	0.782	111
	HA	10943	2.043	172.573	4.688	1.691	2
	HB2	10294	0.42	5.35	3.177	0.346	157
	HB3	10000	-0.3776	7.972	3.118	0.371	156
	HD1	9084	1.880	10.75	7.128	0.360	145
	HE1	10340	-1.279	131.711	10.099	1.376	50
	HE3	7860	1.85	12.233	7.303	0.512	139
	HH2	7811	2.84	10.900	6.958	0.446	131
	HZ2	8486	2.63	10.81	7.269	0.403	124
	HZ3	7577	0.76	8.898	6.856	0.462	97
	C	10291	2.500	184.30	176.038	5.547	12
	CA	14415	2.966	362.099	57.745	4.478	14
	CB	13270	1.6	328.795	30.036	4.441	23
	CD1	5815	30.236	183.141	126.352	4.290	24
	CD2	199	1.578	155.174	126.678	14.721	3
	CE2	274	56.4176	177.710	137.337	9.350	6
	CE3	4850	-10.872	174.807	120.211	5.327	30
	CG	286	4.174	129.700	110.286	8.701	4
	CH2	5136	-6.333	160.818	123.561	4.875	23
	CZ2	5538	7.107	159.041	114.071	4.429	33
	CZ3	4879	-8.702	161.540	121.173	4.554	23
	N	15686	6.712	423.160	121.640	5.894	20
	NE1	8484	0.53	435.960	129.275	5.969	37
TYR	H	44783	0.02	12.34	8.283	0.731	230
	HA	27823	0.442	7.160	4.608	0.558	231
	HB2	25814	-21.230	23.28	2.899	0.456	221
	HB3	25165	-21.230	23.28	2.835	0.474	268
	HD1	22108	0.190	10.5	6.921	0.365	265
	HD2	18970	0.5522	10.499	6.918	0.369	227
	HE1	20933	0.08	11.8	6.691	0.301	188
	HE2	18076	0.43	11.7	6.691	0.311	162
	HH	498	-0.788	31	9.053	2.089	5
	C	27329	2.200	184.78	175.407	4.334	23
	CA	37907	2.200	357.681	58.130	2.990	29
	CB	35034	18.38	338.686	39.273	2.976	58
	CD1	13656	19.40	141.572	132.392	5.200	70
	CD2	9378	3.492	139.644	132.405	5.126	54
	CE1	13388	40.435	182.764	117.740	4.001	113
	CE2	9247	34.1221	154.10	117.789	3.194	74
	CG	480	7.113	175.115	128.267	12.396	7
	CZ	351	6.839	165.718	155.886	12.449	3
	N	42146	0.2	818	120.671	10.865	39
VAL	H	95288	-0.41	15.050	8.266	0.673	447
	H1	1	8.025	8.025	8.025
	HA	60133	-2.83	54.971	4.165	0.621	135
	HB	55814	-27.480	31.75	1.981	0.437	441
	MG1	56934	-27.2	24.20	0.819	0.330	647
	MG2	56027	-27.2	56.56	0.802	0.417	319
	C	61613	1	205.699	175.646	3.246	36
	CA	84605	-17.046	362.057	62.495	3.139	116
	CB	78175	15.597025	331.747	32.692	2.206	164
	CG1	50953	-7.4	321.185	21.529	2.328	94
	CG2	49280	-5.648	320.420	21.344	2.424	96
	N	92409	0.2	529	121.144	6.955	106