BMRB Logo

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules

Search Archive Validation Tools Deposit Data NMR Statistics Spectroscopists' Corner Programmers' Corner Home
Site Map FTP Access Structural Genomics
and other "omics"
Metabolomics Educational Outreach NMR Data Formats Useful NMR Links
[an error occurred while processing this directive]
Statistics menu

Statistics Calculated for Selected Chemical Shifts from Atoms in the 20 Common Amino Acids


BMRB Entries not included in the calculations for this table contained chemical shifts outside eight standard deviations from the mean calculated for the full BMRB database or a chemical shift for at least one carbon bound proton that was greater than 10ppm or was less than -2.5ppm. These criteria were used to eliminate from the calculations chemical shifts from paramagnetic proteins, from proteins with aromatic prosthetic groups, and from entries where unusual chemical shift referencing was used. Of the 7753500 possible chemical shifts in the BMRB database, 5826643 were included in calculating this table.

In the table, the highlighted residue codes provide a link to a gif image of the amino acid with its atom nomenclature.
Jump to amino acid: Ala  Arg  Asn  Asp  Cys  Gln  Glu  Gly  His  Ile  

Leu Lys Met Phe Pro Ser Thr Trp Tyr Val

Last updated: 06-15-2017
Amino   Atom    Atom     Number     Minimum     Maximum    Average    Standard    
Acid    Name    Type    of Shifts    Shift       Shift      Shift     Deviation   

ALA     H        H        54274        3.53        12.11       8.19       0.58       
ALA     HA       H        38439        0.87         6.51       4.24       0.43       
ALA     HB       H        36280       -0.83         3.12       1.36       0.25       
ALA     C        C        35488      164.48       187.20     177.80       2.08       
ALA     CA       C        48228       39.92        65.52      53.18       1.94       
ALA     CB       C        45242        6.61        43.14      18.96       1.78       
ALA     N        N        51448       98.05       142.81     123.28       3.47       

ARG     H        H        35993        3.57        12.69       8.23       0.61       
ARG     HA       H        26080        1.29         6.62       4.29       0.46       
ARG     HB2      H        23525       -0.61         3.49       1.79       0.26       
ARG     HB3      H        22291       -0.74         3.32       1.76       0.27       
ARG     HG2      H        21023       -0.64         3.51       1.57       0.27       
ARG     HG3      H        19479       -0.74         3.51       1.55       0.28       
ARG     HD2      H        20635        1.04         4.69       3.12       0.23       
ARG     HD3      H        18821        0.85         4.69       3.10       0.25       
ARG     HE       H        6254         2.20        11.88       7.36       0.59       
ARG     HH11     H        557          5.88        10.07       6.90       0.46       
ARG     HH12     H        429          5.92        10.73       6.86       0.49       
ARG     HH21     H        490          4.85        11.35       6.82       0.49       
ARG     HH22     H        395          5.92        10.19       6.82       0.49       
ARG     C        C        22271      167.44       184.51     176.47       2.01       
ARG     CA       C        31056       35.70        67.98      56.81       2.31       
ARG     CB       C        28830       20.78        42.50      30.64       1.81       
ARG     CG       C        17473       18.22        49.39      27.21       1.21       
ARG     CD       C        17673       23.47        50.88      43.14       0.94       
ARG     CZ       C        452        113.28       179.69     159.97       3.69       
ARG     N        N        33108      102.78       137.60     120.79       3.63       
ARG     NE       N        3762        67.00        99.81      84.58       1.60       
ARG     NH1      N        110         67.60        87.79      74.21       5.04       
ARG     NH2      N        103         69.26        85.28      72.63       2.64       

ASP     H        H        42779        4.06        12.68       8.30       0.57       
ASP     HA       H        30299        2.33         6.67       4.58       0.31       
ASP     HB2      H        28098       -0.39         4.60       2.71       0.26       
ASP     HB3      H        26976       -0.23         4.58       2.66       0.27       
ASP     HD2      H        5            4.65         9.29       6.06       1.87       
ASP     C        C        27365      166.80       182.70     176.44       1.72       
ASP     CA       C        37714       41.11        67.17      54.69       2.03       
ASP     CB       C        35531       26.50        58.51      40.86       1.62       
ASP     CG       C        466        170.72       186.50     179.31       1.84       
ASP     N        N        40740      101.90       143.52     120.67       3.79       

ASN     H        H        29988        2.61        12.40       8.32       0.61       
ASN     HA       H        21855        1.92         6.60       4.66       0.36       
ASN     HB2      H        20357        0.22         4.47       2.80       0.31       
ASN     HB3      H        19618       -0.07         4.77       2.75       0.33       
ASN     HD21     H        15123        2.06        10.92       7.32       0.49       
ASN     HD22     H        14905        2.58        10.92       7.15       0.50       
ASN     C        C        19022      167.04       185.30     175.30       1.77       
ASN     CA       C        26400       41.31        66.21      53.55       1.87       
ASN     CB       C        24919       26.45        55.09      38.69       1.66       
ASN     CG       C        1737       166.40       183.80     176.77       1.39       
ASN     N        N        27845      101.71       137.49     118.91       3.92       
ASN     ND2      N        12921       99.40       134.50     112.76       2.28       

CYS     H        H        15252        4.04        12.66       8.37       0.68       
CYS     HA       H        12681        1.64         6.45       4.65       0.54       
CYS     HB2      H        12200       -0.54         4.72       2.95       0.44       
CYS     HB3      H        11891       -0.83         4.77       2.89       0.45       
CYS     HG       H        139          0.10         7.39       2.03       1.12       
CYS     C        C        7454       166.73       187.59     174.93       2.03       
CYS     CA       C        10733       41.51        68.07      58.16       3.43       
CYS     CB       C        10163       17.99        63.89      33.06       6.36       
CYS     N        N        11688      100.48       138.68     120.11       4.48       

GLU     H        H        55897        4.24        12.69       8.33       0.58       
GLU     HA       H        39786        1.39         6.32       4.24       0.40       
GLU     HB2      H        35795        0.34         3.37       2.02       0.21       
GLU     HB3      H        33660        0.27         3.47       2.00       0.21       
GLU     HG2      H        33099        0.53         3.77       2.27       0.21       
GLU     HG3      H        30830        0.56         3.83       2.25       0.21       
GLU     HE2      H        3            2.73         2.93       2.82       0.10       
GLU     C        C        36646      166.80       183.52     176.93       1.91       
GLU     CA       C        49583       44.35        70.38      57.35       2.07       
GLU     CB       C        46100       18.36        49.56      29.95       1.70       
GLU     CG       C        29281       25.31        54.83      36.10       1.21       
GLU     CD       C        537        173.41       189.46     182.26       2.46       
GLU     N        N        53536      101.34       138.60     120.70       3.44       

GLN     H        H        30889        3.51        12.04       8.22       0.58       
GLN     HA       H        22109        1.57         6.44       4.26       0.42       
GLN     HB2      H        19992       -0.14         4.00       2.04       0.25       
GLN     HB3      H        19036       -0.58         4.04       2.01       0.27       
GLN     HG2      H        18679       -0.11         4.44       2.31       0.27       
GLN     HG3      H        17275       -0.41         4.44       2.29       0.28       
GLN     HE21     H        13898        3.39        11.11       7.21       0.44       
GLN     HE22     H        13826        3.59        10.35       7.04       0.44       
GLN     C        C        20118      168.09       185.31     176.37       1.92       
GLN     CA       C        27684       43.45        66.60      56.61       2.11       
GLN     CB       C        25827       18.43        43.65      29.15       1.80       
GLN     CG       C        16442       21.64        51.08      33.78       1.12       
GLN     CD       C        1623       171.37       183.54     179.72       1.23       
GLN     N        N        29342      103.88       139.55     119.91       3.54       
GLN     NE2      N        12436       92.49       133.30     111.85       1.69       

GLY     H        H        53535        3.01        12.22       8.33       0.63       
GLY     HA2      H        37580        0.84         6.48       3.96       0.37       
GLY     HA3      H        35756        0.74         6.48       3.90       0.37       
GLY     C        C        34273      163.27       184.89     173.90       1.86       
GLY     CA       C        47625       33.15        60.91      45.36       1.31       
GLY     N        N        49856       93.60       162.19     109.59       3.70       

HIS     H        H        15196        3.97        12.39       8.25       0.68       
HIS     HA       H        11305        1.93         8.90       4.60       0.43       
HIS     HB2      H        10459       -0.04         8.70       3.10       0.35       
HIS     HB3      H        10152       -0.39         8.70       3.05       0.37       
HIS     HD1      H        460          2.73        17.20       8.56       2.47       
HIS     HD2      H        7318         3.65        10.35       7.00       0.41       
HIS     HE1      H        5714         3.21        10.88       7.96       0.48       
HIS     HE2      H        178          6.57        16.53       9.58       2.41       
HIS     C        C        9734       166.90       183.12     175.26       1.95       
HIS     CA       C        13841       43.31        77.56      56.51       2.31       
HIS     CB       C        12952       18.75        54.90      30.24       2.10       
HIS     CG       C        109        117.54       139.56     131.97       3.28       
HIS     CD2      C        4803       110.52       159.95     120.39       3.38       
HIS     CE1      C        3673       104.67       145.42     137.65       2.26       
HIS     N        N        14164      103.99       136.48     119.71       4.02       
HIS     ND1      N        244        164.31       229.14     193.38      18.30       
HIS     NE2      N        251        161.10       226.76     184.88      16.57       

ILE     H        H        37763        3.43        11.87       8.26       0.68       
ILE     HA       H        26994        1.32         6.36       4.16       0.55       
ILE     HB       H        25296       -1.28         3.87       1.78       0.29       
ILE     HG12     H        22853       -2.12         2.69       1.27       0.40       
ILE     HG13     H        21976       -2.07         2.99       1.20       0.41       
ILE     HG2      H        24047       -1.47         2.20       0.78       0.27       
ILE     HD1      H        24644       -1.47         2.82       0.68       0.29       
ILE     C        C        24519      166.40       187.55     175.93       1.91       
ILE     CA       C        33568       43.84        71.86      61.68       2.68       
ILE     CB       C        31247       18.10        51.88      38.56       2.00       
ILE     CG1      C        19972        8.77        39.05      27.73       1.71       
ILE     CG2      C        21170        3.45        37.01      17.52       1.35       
ILE     CD1      C        21689        4.94        29.60      13.40       1.67       
ILE     N        N        35778       99.00       138.12     121.41       4.23       

LEU     H        H        62988        2.74        13.22       8.22       0.63       
LEU     HA       H        44756        1.72         6.42       4.30       0.46       
LEU     HB2      H        40961       -1.21         4.13       1.61       0.34       
LEU     HB3      H        39209       -1.41         3.23       1.52       0.36       
LEU     HG       H        36093       -1.06         3.90       1.51       0.33       
LEU     HD1      H        40895       -1.73         2.36       0.75       0.28       
LEU     HD2      H        39273       -1.65         2.67       0.73       0.28       
LEU     C        C        40778      166.22       189.78     177.07       1.94       
LEU     CA       C        55805       42.69        67.88      55.69       2.12       
LEU     CB       C        52106       26.40        53.70      42.25       1.85       
LEU     CG       C        31266       15.30        38.62      26.78       1.11       
LEU     CD1      C        34926       10.95        36.85      24.66       1.59       
LEU     CD2      C        33268        9.86        30.40      24.07       1.69       
LEU     N        N        59484       98.56       177.62     121.82       3.86       

LYS     H        H        52569        4.11        12.03       8.17       0.59       
LYS     HA       H        38291        0.68         6.17       4.26       0.43       
LYS     HB2      H        34061       -0.58         4.05       1.78       0.24       
LYS     HB3      H        32177       -0.72         4.00       1.75       0.26       
LYS     HG2      H        30796       -0.98         3.61       1.37       0.25       
LYS     HG3      H        28452       -1.11         3.61       1.35       0.27       
LYS     HD2      H        27315       -1.68         3.19       1.61       0.21       
LYS     HD3      H        24640       -1.02         3.19       1.60       0.22       
LYS     HE2      H        27017        1.23         4.43       2.91       0.19       
LYS     HE3      H        23823        1.17         4.55       2.91       0.20       
LYS     HZ       H        965          1.95         9.90       7.39       0.66       
LYS     C        C        33082      166.63       185.00     176.72       1.92       
LYS     CA       C        45500       40.73        65.87      56.98       2.18       
LYS     CB       C        42254       21.19        46.60      32.76       1.77       
LYS     CG       C        26291       16.85        40.50      24.89       1.15       
LYS     CD       C        24788       15.37        42.70      28.95       1.12       
LYS     CE       C        23944       25.24        56.00      41.88       0.89       
LYS     N        N        48885      101.10       140.30     121.03       3.70       
LYS     NZ       N        65          29.48        43.69      33.14       1.74       

MET     H        H        15009        4.87        12.46       8.25       0.58       
MET     HA       H        11092        1.13         6.35       4.39       0.46       
MET     HB2      H        9886        -1.05         4.07       2.02       0.33       
MET     HB3      H        9295        -0.99         3.47       1.99       0.34       
MET     HG2      H        9060        -0.42         4.40       2.42       0.35       
MET     HG3      H        8559        -0.47         4.24       2.39       0.38       
MET     HE       H        6638        -0.71         8.38       1.89       0.40       
MET     C        C        9923       167.40       183.16     176.25       2.07       
MET     CA       C        13941       43.28        66.86      56.16       2.20       
MET     CB       C        12848       20.36        46.46      32.92       2.18       
MET     CG       C        7574        15.94        51.70      32.02       1.30       
MET     CE       C        5940        10.50        44.10      17.11       1.69       
MET     N        N        14351      102.80       138.55     120.10       3.48       

PHE     H        H        26696        3.55        12.18       8.34       0.71       
PHE     HA       H        18779        1.78         6.87       4.61       0.56       
PHE     HB2      H        17401        0.16         4.46       3.00       0.37       
PHE     HB3      H        16984       -0.21         4.69       2.94       0.39       
PHE     HD1      H        14464        4.47         8.15       7.06       0.31       
PHE     HD2      H        12386        4.47         8.15       7.06       0.31       
PHE     HE1      H        12570        4.38         8.80       7.08       0.31       
PHE     HE2      H        10913        4.38         8.80       7.08       0.31       
PHE     HZ       H        8861         4.32         9.50       6.99       0.41       
PHE     C        C        17049      166.85       184.93     175.49       1.98       
PHE     CA       C        23338       36.03        69.82      58.13       2.58       
PHE     CB       C        21845       25.52        55.62      39.92       2.06       
PHE     CG       C        207        127.24       152.84     138.46       2.82       
PHE     CD1      C        8514       116.95       143.16     131.59       1.22       
PHE     CD2      C        6324       115.55       138.70     131.59       1.21       
PHE     CE1      C        7421       114.75       139.56     130.73       1.31       
PHE     CE2      C        5511       114.70       139.70     130.77       1.20       
PHE     CZ       C        5679       115.10       139.13     129.21       1.48       
PHE     N        N        25087      102.20       139.02     120.37       4.13       

PRO     HA       H        21653        1.04         8.08       4.39       0.33       
PRO     HB2      H        20008       -0.75         4.59       2.07       0.35       
PRO     HB3      H        19430       -0.58         3.79       2.00       0.36       
PRO     HG2      H        18060       -0.77         4.42       1.93       0.31       
PRO     HG3      H        16758       -0.73         4.42       1.90       0.32       
PRO     HD2      H        18484        0.63         5.36       3.65       0.35       
PRO     HD3      H        17829        0.34         5.36       3.61       0.38       
PRO     C        C        18157      168.38       182.84     176.76       1.50       
PRO     CA       C        26003       31.80        72.28      63.35       1.56       
PRO     CB       C        24199       20.91        56.76      31.84       1.20       
PRO     CG       C        16102       18.28        50.75      27.19       1.11       
PRO     CD       C        16088       26.92        58.81      50.33       1.06       
PRO     N        N        857        110.49       145.26     134.77       6.02       

SER     H        H        46004        2.32        13.13       8.28       0.58       
SER     HA       H        33621        1.28         6.85       4.47       0.40       
SER     HB2      H        30626        1.70         5.45       3.87       0.25       
SER     HB3      H        28372        1.55         5.45       3.85       0.27       
SER     HG       H        488          0.13         8.97       5.39       1.05       
SER     C        C        29790      164.47       197.10     174.66       1.74       
SER     CA       C        41552       45.13        73.19      58.74       2.08       
SER     CB       C        38407       31.20        76.39      63.79       1.52       
SER     N        N        43129       95.97       133.68     116.27       3.49       

THR     H        H        40301        5.32        11.82       8.23       0.62       
THR     HA       H        28900        1.65         7.47       4.45       0.47       
THR     HB       H        26199        0.92         8.35       4.16       0.32       
THR     HG1      H        845          0.32         9.01       5.16       1.16       
THR     HG2      H        26014       -1.21         3.40       1.14       0.22       
THR     C        C        25568      165.50       184.43     174.57       1.73       
THR     CA       C        35355       48.01        72.80      62.26       2.59       
THR     CB       C        32686       29.97        81.53      69.70       1.75       
THR     CG2      C        21538       11.70        36.73      21.55       1.10       
THR     N        N        37947       95.77       138.27     115.35       4.72       

TRP     H        H        8550         5.16        11.76       8.27       0.77       
TRP     HA       H        6017         2.24         6.58       4.66       0.52       
TRP     HB2      H        5654         0.68         4.54       3.19       0.35       
TRP     HB3      H        5490         0.26         4.44       3.12       0.36       
TRP     HD1      H        5032         4.60         8.93       7.14       0.34       
TRP     HE1      H        5589         5.12        14.39      10.08       0.64       
TRP     HE3      H        4352         4.89         9.95       7.32       0.41       
TRP     HZ2      H        4695         4.66         8.60       7.28       0.32       
TRP     HZ3      H        4219         3.88         8.90       6.87       0.37       
TRP     HH2      H        4318         4.37        10.17       6.98       0.37       
TRP     C        C        5116       168.17       182.60     176.21       1.99       
TRP     CA       C        7111        43.50        81.00      57.74       2.55       
TRP     CB       C        6643        18.63        52.30      29.96       1.99       
TRP     CG       C        132        107.50       116.53     111.01       1.83       
TRP     CD1      C        3111       108.45       133.49     126.57       1.84       
TRP     CD2      C        101        120.20       132.62     127.81       1.63       
TRP     CE2      C        105        113.89       177.71     138.17       7.28       
TRP     CE3      C        2601        93.34       137.60     120.46       1.80       
TRP     CZ2      C        2967        81.81       134.70     114.26       1.44       
TRP     CZ3      C        2649        98.61       138.39     121.37       1.59       
TRP     CH2      C        2769        91.62       131.54     123.82       1.55       
TRP     N        N        7696       101.97       138.11     121.58       4.04       
TRP     NE1      N        4475       106.00       144.36     129.29       2.09       

TYR     H        H        22438        4.16        12.34       8.30       0.72       
TYR     HA       H        16116        1.19         6.83       4.60       0.56       
TYR     HB2      H        14871       -0.49         4.70       2.90       0.37       
TYR     HB3      H        14535       -0.19         4.70       2.84       0.39       
TYR     HD1      H        12887        4.68         8.54       6.93       0.30       
TYR     HD2      H        11222        4.43         8.54       6.93       0.29       
TYR     HE1      H        12232        4.58         7.85       6.70       0.23       
TYR     HE2      H        10753        4.56         8.50       6.70       0.23       
TYR     HH       H        217         -0.79        13.75       9.12       1.64       
TYR     C        C        13809      167.86       184.78     175.48       1.97       
TYR     CA       C        19209       44.64        69.56      58.18       2.51       
TYR     CB       C        17765       25.32        57.73      39.26       2.14       
TYR     CG       C        175        117.70       144.30     129.60       2.55       
TYR     CD1      C        7650       115.30       141.57     132.73       1.34       
TYR     CD2      C        5513       113.00       139.47     132.70       1.49       
TYR     CE1      C        7601       110.70       137.42     117.94       1.27       
TYR     CE2      C        5447       106.55       135.82     117.91       1.25       
TYR     CZ       C        139        153.54       160.45     156.87       1.49       
TYR     N        N        20577      100.09       144.96     120.49       4.10       

VAL     H        H        49366        3.98        12.59       8.28       0.67       
VAL     HA       H        35428        0.97         6.30       4.16       0.57       
VAL     HB       H        32800       -1.24         3.76       1.98       0.31       
VAL     HG1      H        32525       -1.13         2.57       0.83       0.26       
VAL     HG2      H        31877       -2.32         3.32       0.80       0.28       
VAL     C        C        32314      165.65       183.95     175.71       1.86       
VAL     CA       C        43825       44.98        70.34      62.57       2.85       
VAL     CB       C        40462       18.97        45.33      32.69       1.78       
VAL     CG1      C        27964       12.07        32.27      21.51       1.36       
VAL     CG2      C        26964       11.38        33.12      21.28       1.54       
VAL     N        N        47036       97.22       143.29     121.09       4.44