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

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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 3614722 possible chemical shifts in the BMRB database, 2561457 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: 11-04-2009
Amino   Atom    Atom     Number     Minimum     Maximum    Average    Standard    
Acid    Name    Type    of Shifts    Shift       Shift      Shift     Deviation   

ALA     H        H        23514        3.53        11.48       8.19       0.60       
ALA     HA       H        17979        1.24         6.51       4.26       0.44       
ALA     HB       H        16967       -0.83         3.12       1.36       0.25       
ALA     C        C        13981      164.48       187.20     177.77       2.15       
ALA     CA       C        19336       44.22        65.52      53.16       1.97       
ALA     CB       C        18021        9.79        28.40      18.98       1.81       
ALA     N        N        21222       77.10       142.81     123.23       3.57       

ARG     H        H        16016        3.64        12.69       8.24       0.61       
ARG     HA       H        12588        1.34         6.10       4.30       0.46       
ARG     HB2      H        11245       -0.77         3.29       1.80       0.27       
ARG     HB3      H        10478       -0.74         3.29       1.77       0.28       
ARG     HG2      H        10003       -0.64         3.51       1.57       0.26       
ARG     HG3      H        9014        -0.67         3.51       1.55       0.28       
ARG     HD2      H        9745         0.89         4.69       3.12       0.23       
ARG     HD3      H        8616         0.89         4.29       3.11       0.25       
ARG     HE       H        3342         2.99        11.88       7.38       0.62       
ARG     HH11     H        345          5.88         9.82       6.90       0.45       
ARG     HH12     H        254          6.01        10.73       6.83       0.41       
ARG     HH21     H        313          5.90        11.35       6.81       0.48       
ARG     HH22     H        244          5.97        10.18       6.76       0.40       
ARG     C        C        9089       167.44       184.51     176.44       2.04       
ARG     CA       C        12895       43.27        67.98      56.78       2.31       
ARG     CB       C        11699       20.95        42.50      30.68       1.84       
ARG     CG       C        7325        18.22        37.83      27.23       1.18       
ARG     CD       C        7457        35.05        49.06      43.17       0.86       
ARG     CZ       C        179        156.20       177.70     160.09       3.29       
ARG     N        N        13930      103.60       137.60     120.81       3.73       
ARG     NE       N        1598        75.15        99.81      84.67       1.63       
ARG     NH1      N        53          67.60        87.07      73.64       4.11       
ARG     NH2      N        49          70.10        85.28      73.43       3.49       

ASP     H        H        18616        4.06        12.61       8.31       0.58       
ASP     HA       H        14277        2.33         6.33       4.60       0.32       
ASP     HB2      H        13181       -0.39         4.58       2.72       0.27       
ASP     HB3      H        12525        0.02         4.58       2.67       0.28       
ASP     C        C        11243      166.80       182.70     176.44       1.76       
ASP     CA       C        15559       44.81        62.49      54.68       2.04       
ASP     CB       C        14431       27.48        51.09      40.87       1.64       
ASP     CG       C        260        170.72       183.94     179.27       1.83       
ASP     N        N        16998      101.90       143.52     120.68       3.91       

ASN     H        H        13199        2.61        12.40       8.35       0.63       
ASN     HA       H        10377        1.75         6.43       4.67       0.37       
ASN     HB2      H        9615         0.23         4.47       2.81       0.31       
ASN     HB3      H        9174        -0.07         4.47       2.76       0.33       
ASN     HD21     H        6971         3.55         9.60       7.35       0.48       
ASN     HD22     H        6915         3.08        10.80       7.14       0.49       
ASN     C        C        7626       167.04       181.90     175.31       1.81       
ASN     CA       C        10754       41.31        61.80      53.55       1.90       
ASN     CB       C        9957        28.64        55.09      38.68       1.68       
ASN     CG       C        756        166.40       181.20     176.78       1.38       
ASN     N        N        11570      101.71       137.49     118.96       4.03       
ASN     ND2      N        5477        99.40       133.86     112.79       2.27       

CYS     H        H        7392         4.73        12.12       8.40       0.67       
CYS     HA       H        6501         1.64         6.43       4.67       0.56       
CYS     HB2      H        6207        -0.54         4.65       2.95       0.45       
CYS     HB3      H        6039        -0.83         4.69       2.90       0.47       
CYS     HG       H        53           0.25         7.39       1.90       1.46       
CYS     C        C        2957       166.73       182.73     174.87       2.06       
CYS     CA       C        4218        42.45        67.64      58.16       3.37       
CYS     CB       C        3837        17.99        62.07      32.90       6.29       
CYS     N        N        4932       100.48       135.89     120.16       4.62       

GLU     H        H        24647        4.24        12.17       8.34       0.60       
GLU     HA       H        19075        1.77         6.29       4.25       0.41       
GLU     HB2      H        17240        0.34         3.44       2.03       0.21       
GLU     HB3      H        15842        0.34         3.44       2.00       0.22       
GLU     HG2      H        15902        0.57         3.77       2.28       0.21       
GLU     HG3      H        14415        0.56         3.83       2.26       0.21       
GLU     HE2      H        1            2.73         2.73       2.73       0.00       
GLU     C        C        15377      166.80       183.52     176.93       1.97       
GLU     CA       C        21019       44.35        64.60      57.35       2.09       
GLU     CB       C        19374       18.71        42.33      30.00       1.73       
GLU     CG       C        12844       25.50        50.28      36.10       1.22       
GLU     CD       C        283        173.41       189.46     182.58       1.98       
GLU     N        N        22896      104.54       138.60     120.69       3.51       

GLN     H        H        13068        5.18        12.04       8.22       0.59       
GLN     HA       H        10207        1.60         6.23       4.26       0.43       
GLN     HB2      H        9190        -0.12         4.00       2.05       0.25       
GLN     HB3      H        8546        -0.52         4.04       2.02       0.27       
GLN     HG2      H        8600         0.04         3.66       2.32       0.28       
GLN     HG3      H        7688        -1.08         3.66       2.30       0.29       
GLN     HE21     H        6268         3.69        11.11       7.24       0.46       
GLN     HE22     H        6232         3.59         9.79       7.02       0.45       
GLN     C        C        7898       168.09       182.22     176.36       1.96       
GLN     CA       C        11048       47.87        66.60      56.60       2.14       
GLN     CB       C        10151       20.27        42.20      29.17       1.83       
GLN     CG       C        6817        21.64        41.95      33.78       1.12       
GLN     CD       C        719        171.70       183.54     179.67       1.37       
GLN     N        N        11910      104.10       139.55     119.86       3.63       
GLN     NE2      N        5300        92.49       124.30     111.87       1.80       

GLY     H        H        23412        3.01        12.22       8.33       0.66       
GLY     HA2      H        17950        0.86         6.43       3.97       0.38       
GLY     HA3      H        16827        1.04         6.39       3.90       0.38       
GLY     C        C        13589      163.27       183.16     173.93       1.87       
GLY     CA       C        19199       35.78        58.67      45.36       1.29       
GLY     N        N        20638       94.07       162.19     109.68       3.87       

HIS     H        H        7015         5.24        12.39       8.24       0.69       
HIS     HA       H        5485         1.93         8.90       4.61       0.44       
HIS     HB2      H        5045         0.18         8.70       3.11       0.36       
HIS     HB3      H        4864         0.39         8.70       3.05       0.39       
HIS     HD1      H        261          3.79        17.20       8.79       2.72       
HIS     HD2      H        3532         3.46         9.01       7.03       0.45       
HIS     HE1      H        2924         3.21        10.26       7.98       0.51       
HIS     HE2      H        124          6.58        16.53       9.79       2.62       
HIS     C        C        4223       166.90       182.80     175.28       1.98       
HIS     CA       C        5970        46.01        66.98      56.49       2.33       
HIS     CB       C        5526        18.75        43.30      30.21       2.09       
HIS     CG       C        77         122.67       137.19     131.49       3.33       
HIS     CD2      C        1932       112.07       159.95     120.48       3.46       
HIS     CE1      C        1498       104.67       144.54     137.55       2.41       
HIS     N        N        6328       105.00       136.48     119.62       4.05       
HIS     ND1      N        127        164.64       229.14     195.73      18.04       
HIS     NE2      N        146        161.70       226.29     182.19      14.39       

ILE     H        H        16773        3.43        11.69       8.28       0.69       
ILE     HA       H        12968        1.32         6.36       4.18       0.56       
ILE     HB       H        12095       -1.28         3.87       1.79       0.29       
ILE     HG12     H        10854       -2.38         2.69       1.27       0.40       
ILE     HG13     H        10281       -2.04         2.99       1.21       0.41       
ILE     HG2      H        11448       -1.14         1.87       0.78       0.27       
ILE     HD1      H        11490       -1.08         2.82       0.68       0.29       
ILE     C        C        10362      167.00       183.40     175.88       1.95       
ILE     CA       C        14133       51.15        71.70      61.63       2.70       
ILE     CB       C        13005       20.94        51.88      38.62       2.04       
ILE     CG1      C        8548        12.90        39.05      27.74       1.75       
ILE     CG2      C        9175         3.45        29.80      17.54       1.41       
ILE     CD1      C        9233         2.70        29.60      13.47       1.68       
ILE     N        N        15284       99.00       138.12     121.50       4.33       

LEU     H        H        27318        3.01        13.22       8.22       0.65       
LEU     HA       H        21077        1.93         6.24       4.31       0.47       
LEU     HB2      H        19128       -1.21         3.18       1.62       0.34       
LEU     HB3      H        18009       -1.29         3.18       1.53       0.36       
LEU     HG       H        16884       -1.06         3.90       1.51       0.33       
LEU     HD1      H        18763       -1.73         2.36       0.76       0.28       
LEU     HD2      H        17990       -1.65         2.78       0.74       0.28       
LEU     C        C        16647      167.49       189.78     177.02       2.00       
LEU     CA       C        22923       46.36        65.83      55.66       2.14       
LEU     CB       C        21200       26.40        53.70      42.29       1.87       
LEU     CG       C        13244       15.57        39.56      26.80       1.15       
LEU     CD1      C        14667       10.95        31.83      24.69       1.61       
LEU     CD2      C        13869       11.71        30.40      24.10       1.69       
LEU     N        N        24836       40.20       144.55     121.86       3.97       

LYS     H        H        23983        5.09        12.03       8.19       0.61       
LYS     HA       H        18568        1.30         6.17       4.26       0.44       
LYS     HB2      H        16635       -0.84         4.05       1.78       0.25       
LYS     HB3      H        15339       -0.97         3.95       1.75       0.27       
LYS     HG2      H        14873       -1.16         2.99       1.37       0.26       
LYS     HG3      H        13336       -1.11         2.99       1.35       0.28       
LYS     HD2      H        13040       -1.68         8.50       1.61       0.23       
LYS     HD3      H        11278       -1.02         3.61       1.60       0.23       
LYS     HE2      H        12915        1.25         4.36       2.92       0.19       
LYS     HE3      H        10956        1.24         4.55       2.91       0.19       
LYS     HZ       H        666          2.41         9.90       7.42       0.64       
LYS     C        C        13765      167.21       185.00     176.68       1.98       
LYS     CA       C        19170       46.60        63.38      56.96       2.20       
LYS     CB       C        17668       21.19        46.60      32.78       1.78       
LYS     CG       C        11265       18.20        36.22      24.93       1.15       
LYS     CD       C        10691       21.20        42.26      28.96       1.15       
LYS     CE       C        10305       30.48        52.20      41.91       0.81       
LYS     N        N        21211      101.10       140.30     121.09       3.80       
LYS     NZ       N        13          31.00        43.69      33.96       3.04       

MET     H        H        6570         4.87        12.46       8.26       0.60       
MET     HA       H        5267         1.13         6.35       4.41       0.47       
MET     HB2      H        4710        -1.05         3.87       2.03       0.34       
MET     HB3      H        4349        -0.99         3.20       2.00       0.34       
MET     HG2      H        4272        -0.36         4.40       2.43       0.36       
MET     HG3      H        3986        -0.30         4.24       2.40       0.38       
MET     HE       H        2824        -0.21        17.06       1.88       0.48       
MET     C        C        4108       167.40       183.16     176.20       2.10       
MET     CA       C        5820        45.50        66.56      56.13       2.25       
MET     CB       C        5261        20.98        46.46      32.99       2.24       
MET     CG       C        3249        20.46        38.58      32.04       1.26       
MET     CE       C        2296         0.00        40.77      17.17       1.94       
MET     N        N        6043        87.60       135.66     120.09       3.58       

PHE     H        H        11906        4.81        12.18       8.36       0.72       
PHE     HA       H        9112         1.78         6.57       4.62       0.56       
PHE     HB2      H        8447         0.17         4.46       3.00       0.37       
PHE     HB3      H        8169         0.42         4.31       2.95       0.38       
PHE     HD1      H        7053         4.72         8.08       7.06       0.30       
PHE     HD2      H        5630         4.72         8.15       7.07       0.30       
PHE     HE1      H        6209         4.10         8.80       7.09       0.31       
PHE     HE2      H        5042         4.10         8.80       7.08       0.32       
PHE     HZ       H        4422         4.53         9.50       7.00       0.42       
PHE     C        C        7092       166.85       183.77     175.47       1.99       
PHE     CA       C        9794        47.31        69.82      58.13       2.56       
PHE     CB       C        9060        25.52        48.53      39.94       2.10       
PHE     CG       C        104        128.30       152.84     138.34       2.35       
PHE     CD1      C        3504       118.50       138.70     131.55       1.20       
PHE     CD2      C        2198       118.50       138.70     131.61       1.14       
PHE     CE1      C        2995       114.75       135.60     130.68       1.43       
PHE     CE2      C        1897       118.00       139.70     130.77       1.19       
PHE     CZ       C        2221       116.46       138.60     129.23       1.54       
PHE     N        N        10707      102.20       139.02     120.49       4.15       

PRO     HA       H        10146        1.63         6.05       4.40       0.33       
PRO     HB2      H        9442        -0.28         4.02       2.07       0.35       
PRO     HB3      H        8986        -1.07         3.79       2.01       0.36       
PRO     HG2      H        8475        -0.39         4.42       1.93       0.31       
PRO     HG3      H        7703        -0.90         4.42       1.91       0.33       
PRO     HD2      H        8714         0.63         5.36       3.65       0.36       
PRO     HD3      H        8297        -0.26         5.36       3.62       0.38       
PRO     C        C        7427       168.43       182.30     176.73       1.53       
PRO     CA       C        10714       50.12        70.67      63.34       1.55       
PRO     CB       C        9868        24.69        43.70      31.85       1.19       
PRO     CG       C        6674        18.28        33.90      27.21       1.09       
PRO     CD       C        6723        40.05        58.30      50.36       0.98       
PRO     N        N        266        111.56       145.26     133.97       6.60       

SER     H        H        19909        3.76        13.13       8.28       0.59       
SER     HA       H        15776        1.66         6.44       4.48       0.41       
SER     HB2      H        14288        1.74         5.41       3.88       0.26       
SER     HB3      H        12950        1.51         5.01       3.85       0.28       
SER     HG       H        237          0.00         8.97       5.32       1.03       
SER     C        C        11775      164.47       184.88     174.69       1.75       
SER     CA       C        16688       45.13        68.40      58.76       2.10       
SER     CB       C        15174       52.61        73.90      63.80       1.49       
SER     N        N        17674      100.85       133.68     116.29       3.59       

THR     H        H        17848        5.32        11.73       8.24       0.62       
THR     HA       H        13811        0.87         6.36       4.46       0.48       
THR     HB       H        12548        0.92         8.35       4.17       0.33       
THR     HG1      H        407          0.32         8.21       5.01       1.54       
THR     HG2      H        12454       -1.19         4.07       1.14       0.23       
THR     C        C        10285      165.50       184.43     174.58       1.77       
THR     CA       C        14508       51.61        72.80      62.23       2.63       
THR     CB       C        13225       33.00        80.22      69.70       1.69       
THR     CG2      C        8936        11.70        36.73      21.56       1.11       
THR     N        N        15893       97.70       138.27     115.46       4.77       

TRP     H        H        3770         4.49        11.67       8.30       0.79       
TRP     HA       H        2875         2.28         6.52       4.68       0.52       
TRP     HB2      H        2676         0.42         4.54       3.19       0.36       
TRP     HB3      H        2563         0.77         4.44       3.13       0.36       
TRP     HD1      H        2390         4.90        10.75       7.15       0.35       
TRP     HE1      H        2558         5.80        12.92      10.10       0.54       
TRP     HE3      H        2140         4.89         8.79       7.32       0.40       
TRP     HZ2      H        2261         4.90         8.27       7.29       0.32       
TRP     HZ3      H        2063         3.88         8.90       6.87       0.40       
TRP     HH2      H        2091         4.53        10.90       6.99       0.39       
TRP     C        C        2042       168.17       181.89     176.14       2.02       
TRP     CA       C        2890        44.69        69.76      57.67       2.57       
TRP     CB       C        2662        21.10        43.02      29.98       2.02       
TRP     CG       C        103        105.30       116.53     110.65       1.88       
TRP     CD1      C        1210       108.45       132.35     126.48       1.94       
TRP     CD2      C        79         120.20       130.10     127.48       1.40       
TRP     CE2      C        70         118.50       177.71     138.63       6.80       
TRP     CE3      C        1028       111.86       137.60     120.51       1.72       
TRP     CZ2      C        1142        81.81       129.97     114.23       1.55       
TRP     CZ3      C        1032       113.32       138.39     121.42       1.58       
TRP     CH2      C        1065        91.62       131.54     123.81       1.84       
TRP     N        N        3184       106.44       138.11     121.64       4.17       
TRP     NE1      N        1825       107.64       139.20     129.39       1.93       

TYR     H        H        10015        4.16        11.98       8.32       0.74       
TYR     HA       H        7799         1.20         6.73       4.63       0.56       
TYR     HB2      H        7231         0.49         4.70       2.91       0.37       
TYR     HB3      H        7011        -0.19         4.70       2.85       0.39       
TYR     HD1      H        6459         4.98         8.53       6.94       0.30       
TYR     HD2      H        5243         4.20         8.50       6.94       0.30       
TYR     HE1      H        6191         2.78         7.86       6.71       0.23       
TYR     HE2      H        5077         3.13         8.50       6.71       0.24       
TYR     HH       H        116          5.99        13.75       9.30       1.42       
TYR     C        C        5477       167.86       182.92     175.41       2.00       
TYR     CA       C        7845        49.08        65.99      58.13       2.55       
TYR     CB       C        7177        28.82        57.73      39.30       2.15       
TYR     CG       C        95         117.70       174.59     129.76       5.25       
TYR     CD1      C        3164       116.44       138.65     132.76       1.25       
TYR     CD2      C        1930       113.00       136.70     132.71       1.45       
TYR     CE1      C        3136       110.70       134.01     117.93       1.23       
TYR     CE2      C        1922       113.10       134.01     117.92       1.33       
TYR     CZ       C        79         153.54       162.70     156.63       2.11       
TYR     N        N        8610       100.09       144.96     120.63       4.26       

VAL     H        H        21582        3.98        12.59       8.29       0.68       
VAL     HA       H        16782        0.97         6.30       4.19       0.58       
VAL     HB       H        15684       -0.54         3.32       1.99       0.32       
VAL     HG1      H        15331       -1.12         2.57       0.83       0.26       
VAL     HG2      H        14882       -2.32         2.78       0.80       0.28       
VAL     C        C        13067      165.65       183.69     175.66       1.90       
VAL     CA       C        18060       50.16        70.02      62.49       2.88       
VAL     CB       C        16652       20.55        45.33      32.72       1.80       
VAL     CG1      C        11805       13.53        32.27      21.51       1.38       
VAL     CG2      C        11244       13.58        30.46      21.29       1.57       
VAL     N        N        19690       97.95       143.29     121.13       4.59       
		   
 
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