REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1odq_1_A DATA FIRST_RESID 1 DATA SEQUENCE YSDELRQRLA ARLEALKENG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 1 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 1 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 2 S N 7.709 123.129 115.700 -0.467 0.000 2.474 2 S HA 0.259 4.611 4.470 -0.197 0.000 0.320 2 S C -0.268 174.013 174.600 -0.531 0.000 1.067 2 S CA -0.360 57.627 58.200 -0.354 0.000 1.127 2 S CB 0.462 63.544 63.200 -0.197 0.000 0.971 2 S HN 0.117 8.093 8.310 -0.556 0.000 0.472 3 D N 6.693 126.873 120.400 -0.368 0.000 2.706 3 D HA 0.223 4.671 4.640 -0.319 0.000 0.236 3 D C 0.089 176.327 176.300 -0.102 0.000 1.231 3 D CA -0.521 53.346 54.000 -0.221 0.000 0.828 3 D CB -1.049 39.760 40.800 0.014 0.000 1.015 3 D HN 0.592 8.837 8.370 -0.208 0.000 0.484 4 E N -1.618 118.513 120.200 -0.114 0.000 2.307 4 E HA 0.033 4.357 4.350 -0.044 0.000 0.195 4 E C 0.905 177.469 176.600 -0.060 0.000 0.975 4 E CA 0.769 57.129 56.400 -0.066 0.000 0.878 4 E CB 0.535 30.200 29.700 -0.057 0.000 0.845 4 E HN -0.476 7.671 8.360 -0.164 0.115 0.488 5 L N -0.226 120.948 121.223 -0.081 0.000 2.043 5 L HA -0.385 3.926 4.340 -0.049 0.000 0.212 5 L C 1.475 178.320 176.870 -0.042 0.000 1.075 5 L CA 3.313 58.117 54.840 -0.061 0.000 0.752 5 L CB -0.042 41.973 42.059 -0.074 0.000 0.891 5 L HN -0.420 7.739 8.230 -0.118 0.000 0.432 6 R N -3.263 117.212 120.500 -0.041 0.000 2.148 6 R HA -0.308 4.022 4.340 -0.016 0.000 0.227 6 R C 2.379 178.671 176.300 -0.013 0.000 1.103 6 R CA 3.229 59.317 56.100 -0.020 0.000 0.983 6 R CB -0.660 29.635 30.300 -0.009 0.000 0.874 6 R HN 0.179 8.402 8.270 -0.060 0.011 0.451 7 Q N -1.167 118.622 119.800 -0.017 0.000 2.224 7 Q HA -0.240 4.096 4.340 -0.006 0.000 0.203 7 Q C 2.602 178.595 176.000 -0.012 0.000 0.970 7 Q CA 3.039 58.835 55.803 -0.011 0.000 0.865 7 Q CB -0.512 28.219 28.738 -0.012 0.000 0.922 7 Q HN -0.554 7.573 8.270 -0.026 0.128 0.445 8 R N -1.292 119.198 120.500 -0.016 0.000 2.115 8 R HA -0.209 4.124 4.340 -0.012 0.000 0.226 8 R C 2.445 178.739 176.300 -0.011 0.000 1.100 8 R CA 2.833 58.924 56.100 -0.014 0.000 0.980 8 R CB -0.157 30.132 30.300 -0.018 0.000 0.875 8 R HN -0.443 7.681 8.270 -0.022 0.133 0.445 9 L N -0.073 121.144 121.223 -0.011 0.000 2.056 9 L HA -0.215 4.120 4.340 -0.008 0.000 0.207 9 L C 1.067 177.934 176.870 -0.005 0.000 1.078 9 L CA 3.126 57.962 54.840 -0.008 0.000 0.749 9 L CB -0.439 41.616 42.059 -0.007 0.000 0.901 9 L HN -0.597 7.478 8.230 -0.014 0.147 0.433 10 A N -2.352 120.466 122.820 -0.004 0.000 1.970 10 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 10 A C 1.704 179.286 177.584 -0.002 0.000 1.170 10 A CA 2.480 54.516 52.037 -0.002 0.000 0.645 10 A CB -0.804 18.196 19.000 -0.000 0.000 0.816 10 A HN -0.389 7.758 8.150 -0.005 0.000 0.447 11 A N -1.263 121.555 122.820 -0.004 0.000 1.933 11 A HA -0.292 4.026 4.320 -0.003 0.000 0.218 11 A C 1.805 179.387 177.584 -0.003 0.000 1.175 11 A CA 2.902 54.937 52.037 -0.004 0.000 0.628 11 A CB -0.710 18.287 19.000 -0.005 0.000 0.814 11 A HN -0.375 7.663 8.150 -0.005 0.108 0.444 12 R N -1.513 118.985 120.500 -0.004 0.000 2.115 12 R HA -0.232 4.106 4.340 -0.004 0.000 0.230 12 R C 2.198 178.496 176.300 -0.003 0.000 1.111 12 R CA 2.348 58.446 56.100 -0.004 0.000 0.976 12 R CB -0.469 29.828 30.300 -0.004 0.000 0.870 12 R HN -0.657 7.600 8.270 -0.005 0.010 0.445 13 L N -1.263 119.958 121.223 -0.002 0.000 2.093 13 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 13 L C 1.625 178.494 176.870 -0.001 0.000 1.085 13 L CA 3.109 57.948 54.840 -0.001 0.000 0.755 13 L CB -0.802 41.257 42.059 -0.001 0.000 0.904 13 L HN -0.708 7.403 8.230 -0.002 0.118 0.435 14 E N -0.586 119.614 120.200 -0.001 0.000 2.072 14 E HA -0.342 4.008 4.350 -0.000 0.000 0.191 14 E C 2.050 178.649 176.600 -0.001 0.000 0.985 14 E CA 3.148 59.547 56.400 -0.001 0.000 0.801 14 E CB -0.033 29.667 29.700 -0.001 0.000 0.750 14 E HN -0.532 7.708 8.360 -0.001 0.119 0.452 15 A N -0.894 121.925 122.820 -0.001 0.000 2.121 15 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 15 A C 2.165 179.748 177.584 -0.001 0.000 1.154 15 A CA 2.553 54.589 52.037 -0.002 0.000 0.679 15 A CB -0.742 18.257 19.000 -0.002 0.000 0.795 15 A HN -0.366 7.783 8.150 -0.002 0.000 0.458 16 L N -2.393 118.829 121.223 -0.001 0.000 2.156 16 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 16 L C 0.684 177.554 176.870 -0.001 0.000 1.095 16 L CA 2.908 57.747 54.840 -0.001 0.000 0.770 16 L CB -0.328 41.730 42.059 -0.001 0.000 0.914 16 L HN -0.361 7.713 8.230 -0.001 0.155 0.439 17 K N -1.788 118.612 120.400 -0.001 0.000 2.076 17 K HA -0.290 4.030 4.320 -0.000 0.000 0.204 17 K C 3.032 179.632 176.600 -0.000 0.000 1.051 17 K CA 2.961 59.248 56.287 -0.000 0.000 0.949 17 K CB -0.311 32.189 32.500 -0.000 0.000 0.726 17 K HN -0.754 7.374 8.250 -0.001 0.121 0.443 18 E N -1.447 118.752 120.200 -0.001 0.000 2.153 18 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 18 E C 0.938 177.538 176.600 -0.001 0.000 0.988 18 E CA 2.578 58.977 56.400 -0.001 0.000 0.811 18 E CB 0.000 29.700 29.700 -0.001 0.000 0.746 18 E HN -0.546 7.814 8.360 -0.001 0.000 0.466 19 N N -1.600 117.100 118.700 -0.001 0.000 2.389 19 N HA 0.123 4.862 4.740 -0.001 0.000 0.260 19 N C -1.124 174.385 175.510 -0.001 0.000 1.191 19 N CA -0.461 52.588 53.050 -0.001 0.000 0.885 19 N CB 1.018 39.504 38.487 -0.001 0.000 1.162 19 N HN -0.526 7.722 8.380 -0.001 0.131 0.512 20 G N 0.000 108.800 108.800 -0.001 0.000 0.000 20 G HA2 0.000 nan 3.960 nan 0.000 0.000 20 G HA3 0.000 4.051 3.960 -0.001 -0.091 0.000 20 G CA 0.000 45.100 45.100 -0.001 0.000 0.000 20 G HN 0.000 8.200 8.290 -0.001 0.090 0.000