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 1ovv_1_C DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQAIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.837 40.800 0.062 0.000 0.688 2 Y N 0.948 121.254 120.300 0.010 0.000 2.421 2 Y HA 0.176 4.726 4.550 0.000 0.000 0.292 2 Y C 1.871 177.779 175.900 0.015 0.000 1.136 2 Y CA 0.813 58.920 58.100 0.011 0.000 1.255 2 Y CB -0.566 37.899 38.460 0.007 0.000 0.991 2 Y HN -0.016 nan 8.280 nan 0.000 0.552 3 L N 0.262 120.897 121.223 -0.979 0.000 2.044 3 L HA -0.107 4.233 4.340 0.000 0.000 0.205 3 L C 2.816 179.529 176.870 -0.260 0.000 1.075 3 L CA 1.288 55.738 54.840 -0.649 0.000 0.747 3 L CB -0.552 41.134 42.059 -0.622 0.000 0.903 3 L HN 0.168 nan 8.230 nan 0.000 0.435 4 R N 0.193 120.565 120.500 -0.215 0.000 2.119 4 R HA -0.222 4.118 4.340 0.000 0.000 0.246 4 R C 2.113 178.385 176.300 -0.048 0.000 1.146 4 R CA 1.740 57.784 56.100 -0.094 0.000 0.962 4 R CB -0.243 30.018 30.300 -0.065 0.000 0.863 4 R HN 0.457 nan 8.270 nan 0.000 0.442 5 E N 0.142 120.322 120.200 -0.033 0.000 2.204 5 E HA -0.170 4.180 4.350 0.000 0.000 0.194 5 E C 1.973 178.583 176.600 0.016 0.000 0.989 5 E CA 0.823 57.229 56.400 0.010 0.000 0.824 5 E CB 0.044 29.771 29.700 0.045 0.000 0.756 5 E HN 0.357 nan 8.360 nan 0.000 0.477 6 L N 0.083 121.307 121.223 0.000 0.000 2.084 6 L HA -0.109 4.231 4.340 0.000 0.000 0.202 6 L C 2.419 179.305 176.870 0.027 0.000 1.074 6 L CA 0.185 55.039 54.840 0.023 0.000 0.757 6 L CB -0.276 41.791 42.059 0.013 0.000 0.918 6 L HN 0.134 nan 8.230 nan 0.000 0.444 7 L N 0.467 121.693 121.223 0.005 0.000 2.123 7 L HA -0.328 4.012 4.340 0.000 0.000 0.217 7 L C 2.497 179.380 176.870 0.022 0.000 1.081 7 L CA 1.940 56.789 54.840 0.015 0.000 0.772 7 L CB -0.459 41.596 42.059 -0.007 0.000 0.890 7 L HN 0.151 nan 8.230 nan 0.000 0.437 8 K N -1.237 119.173 120.400 0.016 0.000 2.057 8 K HA -0.133 4.187 4.320 0.000 0.000 0.206 8 K C 2.036 178.655 176.600 0.032 0.000 1.050 8 K CA 1.553 57.853 56.287 0.021 0.000 0.935 8 K CB -0.100 32.410 32.500 0.017 0.000 0.715 8 K HN 0.346 nan 8.250 nan 0.000 0.439 9 L N 0.795 122.044 121.223 0.042 0.000 2.049 9 L HA -0.134 4.206 4.340 0.000 0.000 0.203 9 L C 2.337 179.250 176.870 0.072 0.000 1.074 9 L CA 0.978 55.850 54.840 0.053 0.000 0.749 9 L CB -0.359 41.736 42.059 0.059 0.000 0.907 9 L HN 0.090 nan 8.230 nan 0.000 0.439 10 E N 0.389 120.643 120.200 0.089 0.000 2.108 10 E HA -0.283 4.067 4.350 0.000 0.000 0.203 10 E C 2.292 178.940 176.600 0.080 0.000 1.022 10 E CA 1.571 58.038 56.400 0.112 0.000 0.823 10 E CB -0.644 29.130 29.700 0.123 0.000 0.744 10 E HN 0.443 nan 8.360 nan 0.000 0.456 11 L N 0.579 121.836 121.223 0.056 0.000 2.013 11 L HA -0.261 4.079 4.340 0.000 0.000 0.212 11 L C 2.901 179.796 176.870 0.042 0.000 1.073 11 L CA 1.740 56.604 54.840 0.041 0.000 0.753 11 L CB -0.462 41.613 42.059 0.026 0.000 0.890 11 L HN 0.193 nan 8.230 nan 0.000 0.432 12 Q N -0.341 119.483 119.800 0.039 0.000 2.124 12 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 12 Q C 2.194 178.212 176.000 0.029 0.000 0.977 12 Q CA 1.705 57.522 55.803 0.024 0.000 0.850 12 Q CB -0.038 28.709 28.738 0.014 0.000 0.901 12 Q HN 0.543 nan 8.270 nan 0.000 0.429 13 A N 0.403 123.263 122.820 0.068 0.000 1.897 13 A HA -0.095 4.225 4.320 0.000 0.000 0.215 13 A C 1.937 179.638 177.584 0.195 0.000 1.181 13 A CA 0.972 53.072 52.037 0.106 0.000 0.620 13 A CB -0.519 18.622 19.000 0.235 0.000 0.821 13 A HN 0.448 nan 8.150 nan 0.000 0.443 14 I N 0.173 120.845 120.570 0.169 0.000 2.248 14 I HA -0.328 3.842 4.170 0.000 0.000 0.248 14 I C 2.461 178.645 176.117 0.112 0.000 1.107 14 I CA 2.000 63.390 61.300 0.151 0.000 1.373 14 I CB -0.172 37.864 38.000 0.061 0.000 1.055 14 I HN 0.457 nan 8.210 nan 0.000 0.418 15 K N 0.406 120.842 120.400 0.059 0.000 2.057 15 K HA -0.223 4.097 4.320 0.000 0.000 0.207 15 K C 2.188 178.793 176.600 0.009 0.000 1.049 15 K CA 1.311 57.614 56.287 0.027 0.000 0.931 15 K CB 0.016 32.522 32.500 0.009 0.000 0.714 15 K HN 0.212 nan 8.250 nan 0.000 0.440 16 Q N -0.235 119.544 119.800 -0.035 0.000 2.062 16 Q HA -0.102 4.238 4.340 0.000 0.000 0.196 16 Q C 2.110 178.053 176.000 -0.095 0.000 0.967 16 Q CA 1.552 57.288 55.803 -0.113 0.000 0.832 16 Q CB -0.538 28.060 28.738 -0.232 0.000 0.899 16 Q HN 0.464 nan 8.270 nan 0.000 0.442 17 Y N 1.142 121.438 120.300 -0.006 0.000 2.040 17 Y HA -0.270 4.280 4.550 0.000 0.000 0.275 17 Y C 2.652 178.551 175.900 -0.002 0.000 1.171 17 Y CA 1.660 59.756 58.100 -0.006 0.000 1.123 17 Y CB -0.236 38.214 38.460 -0.017 0.000 0.963 17 Y HN 0.103 nan 8.280 nan 0.000 0.493 18 R N 0.027 120.616 120.500 0.148 0.000 2.117 18 R HA -0.211 4.129 4.340 0.000 0.000 0.243 18 R C 2.146 178.485 176.300 0.064 0.000 1.143 18 R CA 1.732 57.882 56.100 0.084 0.000 0.968 18 R CB -0.345 29.988 30.300 0.054 0.000 0.863 18 R HN 0.505 nan 8.270 nan 0.000 0.444 19 E N 0.298 120.526 120.200 0.047 0.000 2.023 19 E HA -0.223 4.127 4.350 0.000 0.000 0.196 19 E C 2.104 178.734 176.600 0.050 0.000 1.003 19 E CA 1.254 57.673 56.400 0.031 0.000 0.809 19 E CB -0.126 29.571 29.700 -0.004 0.000 0.755 19 E HN 0.370 nan 8.360 nan 0.000 0.449 20 A N 1.225 124.069 122.820 0.040 0.000 1.884 20 A HA -0.244 4.076 4.320 0.000 0.000 0.219 20 A C 2.216 179.867 177.584 0.112 0.000 1.197 20 A CA 1.658 53.734 52.037 0.064 0.000 0.637 20 A CB -1.033 18.001 19.000 0.057 0.000 0.827 20 A HN 0.259 nan 8.150 nan 0.000 0.450 21 L N -0.001 121.283 121.223 0.102 0.000 2.187 21 L HA -0.233 4.107 4.340 0.000 0.000 0.213 21 L C 2.660 179.575 176.870 0.074 0.000 1.100 21 L CA 1.702 56.593 54.840 0.085 0.000 0.765 21 L CB -0.634 41.466 42.059 0.069 0.000 0.904 21 L HN 0.764 nan 8.230 nan 0.000 0.437 22 E N -0.891 119.359 120.200 0.085 0.000 2.285 22 E HA -0.237 4.113 4.350 0.000 0.000 0.194 22 E C 1.954 178.611 176.600 0.094 0.000 0.997 22 E CA 0.905 57.348 56.400 0.071 0.000 0.845 22 E CB -0.194 29.545 29.700 0.066 0.000 0.782 22 E HN 0.572 nan 8.360 nan 0.000 0.491 23 Y N 0.941 121.244 120.300 0.005 0.000 2.353 23 Y HA 0.224 4.774 4.550 0.000 0.000 0.294 23 Y C 0.703 176.606 175.900 0.005 0.000 1.135 23 Y CA 0.650 58.752 58.100 0.003 0.000 1.176 23 Y CB 0.960 39.421 38.460 0.001 0.000 1.124 23 Y HN -0.019 nan 8.280 nan 0.000 0.537 24 V N 1.097 121.104 119.914 0.155 0.000 2.876 24 V HA 0.541 4.661 4.120 0.000 0.000 0.312 24 V C -1.688 174.435 176.094 0.049 0.000 1.085 24 V CA -0.950 61.386 62.300 0.060 0.000 0.945 24 V CB 2.017 33.928 31.823 0.146 0.000 1.017 24 V HN 0.025 nan 8.190 nan 0.000 0.428 25 K N 5.936 126.345 120.400 0.015 0.000 2.354 25 K HA 0.616 4.936 4.320 0.000 0.000 0.257 25 K C -1.032 175.579 176.600 0.019 0.000 1.062 25 K CA 0.036 56.331 56.287 0.013 0.000 0.971 25 K CB 0.731 33.227 32.500 -0.007 0.000 1.305 25 K HN 0.645 nan 8.250 nan 0.000 0.449 26 L N 5.218 126.460 121.223 0.032 0.000 2.316 26 L HA 0.346 4.686 4.340 0.000 0.000 0.280 26 L C -1.660 175.221 176.870 0.019 0.000 1.006 26 L CA -2.172 52.685 54.840 0.028 0.000 0.836 26 L CB 1.905 43.990 42.059 0.044 0.000 1.221 26 L HN 0.307 nan 8.230 nan 0.000 0.418 27 P HA -0.213 nan 4.420 nan 0.000 0.215 27 P C 1.773 179.065 177.300 -0.014 0.000 1.157 27 P CA 0.913 64.008 63.100 -0.007 0.000 0.874 27 P CB 0.414 32.108 31.700 -0.009 0.000 0.790 28 V N -0.412 119.500 119.914 -0.004 0.000 2.324 28 V HA -0.270 3.850 4.120 0.000 0.000 0.250 28 V C 2.093 178.171 176.094 -0.027 0.000 1.060 28 V CA 1.764 64.056 62.300 -0.013 0.000 1.042 28 V CB -1.189 30.637 31.823 0.005 0.000 0.650 28 V HN 0.025 nan 8.190 nan 0.000 0.450 29 L N -0.119 121.111 121.223 0.011 0.000 2.043 29 L HA -0.192 4.148 4.340 0.000 0.000 0.212 29 L C 2.790 179.629 176.870 -0.053 0.000 1.075 29 L CA 2.068 56.927 54.840 0.031 0.000 0.752 29 L CB -0.917 41.203 42.059 0.101 0.000 0.891 29 L HN 0.511 nan 8.230 nan 0.000 0.432 30 A N -0.229 122.564 122.820 -0.044 0.000 1.930 30 A HA -0.234 4.086 4.320 0.000 0.000 0.217 30 A C 2.254 179.760 177.584 -0.129 0.000 1.175 30 A CA 1.774 53.769 52.037 -0.071 0.000 0.627 30 A CB -0.324 18.650 19.000 -0.044 0.000 0.815 30 A HN 0.249 nan 8.150 nan 0.000 0.443 31 K N 0.464 120.794 120.400 -0.117 0.000 2.002 31 K HA -0.085 4.235 4.320 0.000 0.000 0.209 31 K C 1.585 178.064 176.600 -0.201 0.000 1.048 31 K CA 1.810 58.020 56.287 -0.128 0.000 0.930 31 K CB -0.629 31.817 32.500 -0.090 0.000 0.714 31 K HN 0.473 nan 8.250 nan 0.000 0.438 32 I N 0.712 121.124 120.570 -0.263 0.000 2.113 32 I HA -0.346 3.824 4.170 0.000 0.000 0.242 32 I C 2.374 178.189 176.117 -0.504 0.000 1.064 32 I CA 1.497 62.542 61.300 -0.425 0.000 1.320 32 I CB -0.426 37.182 38.000 -0.653 0.000 1.028 32 I HN 0.231 nan 8.210 nan 0.000 0.406 33 L N 0.520 121.447 121.223 -0.494 0.000 2.051 33 L HA -0.318 4.022 4.340 0.000 0.000 0.214 33 L C 2.631 179.329 176.870 -0.288 0.000 1.076 33 L CA 1.969 56.593 54.840 -0.359 0.000 0.758 33 L CB -0.375 41.584 42.059 -0.166 0.000 0.890 33 L HN 0.399 nan 8.230 nan 0.000 0.433 34 E N -0.575 119.471 120.200 -0.255 0.000 2.208 34 E HA -0.223 4.127 4.350 0.000 0.000 0.193 34 E C 1.492 177.920 176.600 -0.288 0.000 0.988 34 E CA 1.027 57.296 56.400 -0.219 0.000 0.828 34 E CB 0.129 29.730 29.700 -0.165 0.000 0.763 34 E HN 0.516 nan 8.360 nan 0.000 0.478 35 D N 0.762 120.953 120.400 -0.348 0.000 2.218 35 D HA -0.149 4.491 4.640 0.000 0.000 0.204 35 D C 1.593 177.441 176.300 -0.753 0.000 0.976 35 D CA 0.789 54.489 54.000 -0.499 0.000 0.853 35 D CB 0.046 40.586 40.800 -0.433 0.000 0.939 35 D HN 0.257 nan 8.370 nan 0.000 0.481 36 E N 0.753 120.641 120.200 -0.519 0.000 2.140 36 E HA -0.058 4.292 4.350 0.000 0.000 0.191 36 E C 1.935 178.378 176.600 -0.261 0.000 0.973 36 E CA 0.291 56.436 56.400 -0.425 0.000 0.829 36 E CB -0.221 29.355 29.700 -0.206 0.000 0.781 36 E HN 0.512 nan 8.360 nan 0.000 0.466 37 E N 1.378 121.443 120.200 -0.226 0.000 2.171 37 E HA -0.211 4.139 4.350 0.000 0.000 0.197 37 E C 2.048 178.498 176.600 -0.250 0.000 0.997 37 E CA 0.962 57.254 56.400 -0.179 0.000 0.810 37 E CB -0.091 29.518 29.700 -0.152 0.000 0.738 37 E HN 0.121 nan 8.360 nan 0.000 0.467 38 K N 0.676 120.852 120.400 -0.374 0.000 2.007 38 K HA -0.149 4.171 4.320 0.000 0.000 0.206 38 K C 2.027 178.242 176.600 -0.642 0.000 1.047 38 K CA 1.277 57.220 56.287 -0.573 0.000 0.937 38 K CB -0.127 31.980 32.500 -0.656 0.000 0.718 38 K HN 0.272 nan 8.250 nan 0.000 0.438 39 H N 0.859 119.653 119.070 -0.460 0.000 2.267 39 H HA -0.221 4.335 4.556 0.000 0.000 0.291 39 H C 2.256 177.563 175.328 -0.035 0.000 1.094 39 H CA 1.552 57.519 56.048 -0.135 0.000 1.227 39 H CB -0.139 29.620 29.762 -0.005 0.000 1.351 39 H HN 0.164 nan 8.280 nan 0.000 0.483 40 I N 1.290 121.901 120.570 0.068 0.000 2.094 40 I HA -0.378 3.792 4.170 0.000 0.000 0.236 40 I C 2.292 178.433 176.117 0.041 0.000 1.016 40 I CA 1.866 63.189 61.300 0.037 0.000 1.294 40 I CB -1.030 36.960 38.000 -0.016 0.000 1.006 40 I HN 0.455 nan 8.210 nan 0.000 0.397 41 E N -0.598 119.582 120.200 -0.033 0.000 2.118 41 E HA -0.254 4.096 4.350 0.000 0.000 0.195 41 E C 2.121 178.814 176.600 0.155 0.000 0.992 41 E CA 1.357 57.763 56.400 0.009 0.000 0.804 41 E CB -0.154 29.506 29.700 -0.067 0.000 0.741 41 E HN 0.499 nan 8.360 nan 0.000 0.458 42 W N 0.720 122.039 121.300 0.031 0.000 2.355 42 W HA -0.108 4.552 4.660 -0.000 0.000 0.309 42 W C 2.074 178.595 176.519 0.004 0.000 1.206 42 W CA 0.649 58.007 57.345 0.021 0.000 1.284 42 W CB -1.082 28.397 29.460 0.031 0.000 1.145 42 W HN 0.120 nan 8.180 nan 0.000 0.502 43 L N 0.111 121.493 121.223 0.264 0.000 2.012 43 L HA -0.233 4.107 4.340 0.000 0.000 0.210 43 L C 2.328 179.243 176.870 0.076 0.000 1.073 43 L CA 1.733 56.650 54.840 0.127 0.000 0.748 43 L CB -0.891 41.220 42.059 0.086 0.000 0.891 43 L HN -0.018 nan 8.230 nan 0.000 0.431 44 E N -0.855 119.391 120.200 0.077 0.000 2.118 44 E HA -0.210 4.140 4.350 0.000 0.000 0.195 44 E C 2.057 178.689 176.600 0.054 0.000 0.992 44 E CA 1.694 58.123 56.400 0.048 0.000 0.804 44 E CB -0.223 29.500 29.700 0.039 0.000 0.741 44 E HN 0.441 nan 8.360 nan 0.000 0.458 45 T N 1.122 115.731 114.554 0.091 0.000 2.803 45 T HA -0.144 4.206 4.350 0.000 0.000 0.269 45 T C 1.874 176.598 174.700 0.040 0.000 1.052 45 T CA 0.922 63.067 62.100 0.076 0.000 1.136 45 T CB -0.118 68.819 68.868 0.116 0.000 0.864 45 T HN 0.120 nan 8.240 nan 0.000 0.467 46 I N 0.567 121.157 120.570 0.032 0.000 2.206 46 I HA -0.043 4.127 4.170 0.000 0.000 0.239 46 I C 1.709 177.821 176.117 -0.008 0.000 1.078 46 I CA 0.995 62.296 61.300 0.002 0.000 1.367 46 I CB -0.318 37.674 38.000 -0.013 0.000 1.078 46 I HN 0.145 nan 8.210 nan 0.000 0.413 47 L N 1.218 122.432 121.223 -0.016 0.000 2.651 47 L HA 0.041 4.381 4.340 0.000 0.000 0.236 47 L C 1.138 178.005 176.870 -0.005 0.000 1.173 47 L CA 0.441 55.268 54.840 -0.022 0.000 0.843 47 L CB -1.939 40.103 42.059 -0.028 0.000 0.964 47 L HN 0.474 nan 8.230 nan 0.000 0.454 48 G N 0.000 108.803 108.800 0.005 0.000 5.446 48 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 48 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 48 G CA 0.000 45.106 45.100 0.010 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925