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 1vf5_1_S DATA FIRST_RESID 1 DATA SEQUENCE MTEEMLYAAL LSFGLIFVGW GLGVLLLKIQ GAEKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 T N 0.753 115.301 114.554 -0.009 0.000 2.777 2 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 2 T C 1.352 176.039 174.700 -0.022 0.000 1.040 2 T CA 2.183 64.272 62.100 -0.018 0.000 1.141 2 T CB 0.092 68.954 68.868 -0.010 0.000 0.868 2 T HN 0.521 nan 8.240 nan 0.000 0.444 3 E N 0.443 120.647 120.200 0.006 0.000 2.448 3 E HA -0.153 4.197 4.350 -0.000 0.000 0.203 3 E C 1.952 178.574 176.600 0.036 0.000 1.046 3 E CA 0.897 57.322 56.400 0.041 0.000 0.871 3 E CB -0.034 29.708 29.700 0.070 0.000 0.790 3 E HN 0.702 nan 8.360 nan 0.000 0.545 4 E N -0.045 120.119 120.200 -0.061 0.000 2.230 4 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 4 E C 2.108 178.406 176.600 -0.504 0.000 0.987 4 E CA 0.931 57.194 56.400 -0.227 0.000 0.841 4 E CB 0.034 29.663 29.700 -0.118 0.000 0.783 4 E HN 0.395 nan 8.360 nan 0.000 0.481 5 M N -0.874 118.564 119.600 -0.271 0.000 2.545 5 M HA 0.137 4.617 4.480 -0.000 0.000 0.264 5 M C 1.794 177.992 176.300 -0.169 0.000 1.155 5 M CA 0.764 55.924 55.300 -0.233 0.000 1.162 5 M CB -0.054 32.474 32.600 -0.120 0.000 1.330 5 M HN -0.060 nan 8.290 nan 0.000 0.479 6 L N 0.706 121.873 121.223 -0.092 0.000 2.129 6 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 6 L C 2.877 179.777 176.870 0.051 0.000 1.087 6 L CA 1.741 56.574 54.840 -0.012 0.000 0.757 6 L CB -1.137 40.934 42.059 0.019 0.000 0.896 6 L HN 0.578 nan 8.230 nan 0.000 0.434 7 Y N -1.170 119.137 120.300 0.011 0.000 2.397 7 Y HA 0.292 4.842 4.550 -0.000 0.000 0.292 7 Y C 2.362 178.278 175.900 0.028 0.000 1.115 7 Y CA 0.080 58.189 58.100 0.016 0.000 1.208 7 Y CB -0.922 37.546 38.460 0.014 0.000 1.046 7 Y HN -0.036 nan 8.280 nan 0.000 0.552 8 A N 1.379 124.017 122.820 -0.303 0.000 1.972 8 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 8 A C 2.401 179.980 177.584 -0.008 0.000 1.169 8 A CA 1.934 53.846 52.037 -0.208 0.000 0.635 8 A CB -1.197 17.590 19.000 -0.354 0.000 0.810 8 A HN 0.659 nan 8.150 nan 0.000 0.446 9 A N -0.170 122.652 122.820 0.004 0.000 1.878 9 A HA 0.149 4.469 4.320 -0.000 0.000 0.213 9 A C 2.045 179.696 177.584 0.112 0.000 1.192 9 A CA 1.000 53.068 52.037 0.053 0.000 0.619 9 A CB -0.542 18.473 19.000 0.025 0.000 0.837 9 A HN 0.422 nan 8.150 nan 0.000 0.446 10 L N -0.413 120.873 121.223 0.105 0.000 2.081 10 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 10 L C 2.491 179.474 176.870 0.188 0.000 1.080 10 L CA 1.248 56.161 54.840 0.122 0.000 0.754 10 L CB -0.928 41.188 42.059 0.095 0.000 0.893 10 L HN 0.347 nan 8.230 nan 0.000 0.433 11 L N -0.613 120.720 121.223 0.183 0.000 2.083 11 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 11 L C 2.735 179.714 176.870 0.181 0.000 1.083 11 L CA 1.151 56.099 54.840 0.179 0.000 0.752 11 L CB -0.470 41.696 42.059 0.179 0.000 0.899 11 L HN 0.192 nan 8.230 nan 0.000 0.433 12 S N -0.406 115.399 115.700 0.176 0.000 2.355 12 S HA -0.175 4.295 4.470 -0.000 0.000 0.222 12 S C 1.763 176.491 174.600 0.212 0.000 1.031 12 S CA 1.222 59.516 58.200 0.157 0.000 0.993 12 S CB -0.518 62.761 63.200 0.132 0.000 0.859 12 S HN 0.285 nan 8.310 nan 0.000 0.453 13 F N 2.587 122.627 119.950 0.151 0.000 2.010 13 F HA -0.037 4.490 4.527 -0.000 0.000 0.296 13 F C 2.539 178.584 175.800 0.407 0.000 1.146 13 F CA 1.644 59.795 58.000 0.253 0.000 1.181 13 F CB -1.176 37.930 39.000 0.175 0.000 0.965 13 F HN 0.234 nan 8.300 nan 0.000 0.480 14 G N 1.085 110.205 108.800 0.533 0.000 2.553 14 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 14 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 14 G C 1.654 176.786 174.900 0.387 0.000 1.195 14 G CA 1.042 46.390 45.100 0.413 0.000 0.779 14 G HN 0.371 nan 8.290 nan 0.000 0.577 15 L N 0.718 122.087 121.223 0.243 0.000 2.103 15 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 15 L C 2.975 179.930 176.870 0.142 0.000 1.080 15 L CA 1.377 56.317 54.840 0.166 0.000 0.764 15 L CB -0.932 41.197 42.059 0.116 0.000 0.890 15 L HN 0.217 nan 8.230 nan 0.000 0.435 16 I N -0.698 119.937 120.570 0.107 0.000 2.151 16 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 16 I C 2.549 178.601 176.117 -0.108 0.000 1.080 16 I CA 1.653 62.886 61.300 -0.112 0.000 1.339 16 I CB -1.231 36.522 38.000 -0.412 0.000 1.039 16 I HN 0.131 nan 8.210 nan 0.000 0.409 17 F N 0.361 120.370 119.950 0.098 0.000 2.325 17 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 17 F C 2.525 178.399 175.800 0.123 0.000 1.090 17 F CA 0.555 58.672 58.000 0.195 0.000 1.392 17 F CB -1.342 37.730 39.000 0.120 0.000 1.053 17 F HN -0.178 nan 8.300 nan 0.000 0.521 18 V N -0.027 120.045 119.914 0.264 0.000 2.427 18 V HA -0.159 3.960 4.120 -0.000 0.000 0.248 18 V C 2.599 178.764 176.094 0.119 0.000 1.051 18 V CA 1.960 64.353 62.300 0.155 0.000 1.048 18 V CB -1.359 30.541 31.823 0.129 0.000 0.666 18 V HN 0.443 nan 8.190 nan 0.000 0.456 19 G N -1.265 107.605 108.800 0.117 0.000 2.394 19 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.214 19 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.214 19 G C 1.345 176.335 174.900 0.149 0.000 1.176 19 G CA 0.651 45.806 45.100 0.092 0.000 0.786 19 G HN 0.519 nan 8.290 nan 0.000 0.533 20 W N 2.316 123.567 121.300 -0.081 0.000 2.302 20 W HA -0.112 4.548 4.660 -0.000 0.000 0.320 20 W C 2.353 178.850 176.519 -0.037 0.000 1.241 20 W CA 1.785 59.074 57.345 -0.094 0.000 1.264 20 W CB -0.914 28.441 29.460 -0.174 0.000 1.154 20 W HN 0.146 nan 8.180 nan 0.000 0.483 21 G N 0.944 109.792 108.800 0.081 0.000 2.545 21 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 21 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 21 G C 1.736 176.638 174.900 0.004 0.000 1.218 21 G CA 1.933 46.998 45.100 -0.057 0.000 0.787 21 G HN 0.345 nan 8.290 nan 0.000 0.571 22 L N 1.091 122.338 121.223 0.040 0.000 2.129 22 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 22 L C 3.116 180.013 176.870 0.046 0.000 1.087 22 L CA 0.992 55.854 54.840 0.036 0.000 0.757 22 L CB -0.841 41.241 42.059 0.039 0.000 0.896 22 L HN 0.358 nan 8.230 nan 0.000 0.434 23 G N 0.089 108.938 108.800 0.081 0.000 2.434 23 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.214 23 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.214 23 G C 1.570 176.518 174.900 0.079 0.000 1.202 23 G CA 0.948 46.101 45.100 0.089 0.000 0.788 23 G HN 0.169 nan 8.290 nan 0.000 0.539 24 V N 1.307 121.276 119.914 0.092 0.000 2.231 24 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 24 V C 2.735 178.836 176.094 0.012 0.000 1.054 24 V CA 1.927 64.253 62.300 0.042 0.000 1.015 24 V CB -0.891 30.903 31.823 -0.050 0.000 0.638 24 V HN 0.370 nan 8.190 nan 0.000 0.444 25 L N -0.859 120.361 121.223 -0.005 0.000 2.081 25 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 25 L C 2.486 179.359 176.870 0.005 0.000 1.080 25 L CA 1.546 56.383 54.840 -0.006 0.000 0.754 25 L CB -0.263 41.791 42.059 -0.009 0.000 0.893 25 L HN 0.295 nan 8.230 nan 0.000 0.433 26 L N -0.409 120.823 121.223 0.016 0.000 2.027 26 L HA -0.233 4.107 4.340 -0.000 0.000 0.206 26 L C 2.518 179.397 176.870 0.015 0.000 1.074 26 L CA 1.793 56.643 54.840 0.016 0.000 0.745 26 L CB -1.105 40.967 42.059 0.022 0.000 0.898 26 L HN 0.341 nan 8.230 nan 0.000 0.433 27 L N -0.591 120.644 121.223 0.021 0.000 2.012 27 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 27 L C 2.597 179.475 176.870 0.013 0.000 1.073 27 L CA 1.310 56.161 54.840 0.019 0.000 0.748 27 L CB -0.489 41.587 42.059 0.028 0.000 0.891 27 L HN 0.258 nan 8.230 nan 0.000 0.431 28 K N 0.462 120.868 120.400 0.010 0.000 2.113 28 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 28 K C 1.526 178.128 176.600 0.003 0.000 1.047 28 K CA 1.463 57.752 56.287 0.004 0.000 0.928 28 K CB -0.259 32.239 32.500 -0.003 0.000 0.716 28 K HN 0.454 nan 8.250 nan 0.000 0.446 29 I N -0.655 119.917 120.570 0.003 0.000 3.780 29 I HA 0.014 4.184 4.170 -0.000 0.000 0.312 29 I C 0.474 176.593 176.117 0.004 0.000 1.377 29 I CA 0.164 61.466 61.300 0.003 0.000 1.224 29 I CB -0.307 37.695 38.000 0.003 0.000 1.110 29 I HN 0.163 nan 8.210 nan 0.000 0.418 30 Q N 0.272 120.075 119.800 0.005 0.000 1.671 30 Q HA 0.336 4.676 4.340 -0.000 0.000 0.177 30 Q C 0.445 176.449 176.000 0.006 0.000 0.680 30 Q CA 0.113 55.919 55.803 0.005 0.000 0.748 30 Q CB 0.662 29.404 28.738 0.006 0.000 1.198 30 Q HN 0.372 nan 8.270 nan 0.000 0.387 31 G N 0.476 109.280 108.800 0.006 0.000 2.949 31 G HA2 0.387 4.347 3.960 -0.000 0.000 0.658 31 G HA3 0.387 4.347 3.960 -0.000 0.000 0.658 31 G C -0.658 174.247 174.900 0.009 0.000 1.194 31 G CA -0.456 44.648 45.100 0.007 0.000 1.204 31 G HN 0.788 nan 8.290 nan 0.000 0.524 32 A N 1.879 124.705 122.820 0.011 0.000 2.288 32 A HA 0.824 5.144 4.320 -0.000 0.000 0.320 32 A C 0.535 178.127 177.584 0.014 0.000 1.217 32 A CA -0.236 51.810 52.037 0.015 0.000 0.840 32 A CB 1.009 20.020 19.000 0.019 0.000 1.179 32 A HN 1.494 nan 8.150 nan 0.000 0.504 33 E N 1.501 121.710 120.200 0.015 0.000 3.024 33 E HA -0.132 4.218 4.350 -0.000 0.000 0.224 33 E C 0.800 177.409 176.600 0.015 0.000 1.135 33 E CA 0.682 57.091 56.400 0.014 0.000 0.934 33 E CB 0.114 29.823 29.700 0.015 0.000 0.977 33 E HN 0.510 nan 8.360 nan 0.000 0.537 34 K N 2.709 123.116 120.400 0.011 0.000 2.366 34 K HA 0.068 4.388 4.320 -0.000 0.000 0.198 34 K C 0.671 177.277 176.600 0.011 0.000 1.044 34 K CA 0.612 56.906 56.287 0.010 0.000 0.973 34 K CB 0.243 32.748 32.500 0.007 0.000 0.767 34 K HN 0.340 nan 8.250 nan 0.000 0.475 35 E N 0.000 120.206 120.200 0.010 0.000 0.000 35 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 35 E CA 0.000 56.406 56.400 0.010 0.000 0.000 35 E CB 0.000 29.704 29.700 0.007 0.000 0.000 35 E HN 0.000 nan 8.360 nan 0.000 0.000