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_B 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 0.000 176.276 176.300 -0.041 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.842 40.800 0.070 0.000 0.688 2 Y N 2.260 122.567 120.300 0.011 0.000 2.173 2 Y HA -0.176 4.375 4.550 0.001 0.000 0.282 2 Y C 2.019 177.930 175.900 0.018 0.000 1.192 2 Y CA 1.438 59.546 58.100 0.013 0.000 1.176 2 Y CB -0.962 37.504 38.460 0.010 0.000 0.969 2 Y HN 0.072 nan 8.280 nan 0.000 0.519 3 L N 0.564 121.194 121.223 -0.989 0.000 2.017 3 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 3 L C 2.883 179.610 176.870 -0.238 0.000 1.073 3 L CA 1.895 56.370 54.840 -0.607 0.000 0.745 3 L CB -0.573 41.154 42.059 -0.552 0.000 0.894 3 L HN 0.330 nan 8.230 nan 0.000 0.432 4 R N -0.307 120.088 120.500 -0.175 0.000 2.091 4 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 4 R C 2.053 178.324 176.300 -0.047 0.000 1.136 4 R CA 1.038 57.089 56.100 -0.081 0.000 0.959 4 R CB -0.494 29.772 30.300 -0.056 0.000 0.856 4 R HN 0.350 nan 8.270 nan 0.000 0.437 5 E N 1.244 121.420 120.200 -0.039 0.000 2.085 5 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 5 E C 2.167 178.771 176.600 0.007 0.000 0.994 5 E CA 1.110 57.511 56.400 0.001 0.000 0.801 5 E CB -0.278 29.443 29.700 0.034 0.000 0.743 5 E HN 0.275 nan 8.360 nan 0.000 0.453 6 L N 0.185 121.404 121.223 -0.007 0.000 2.027 6 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 6 L C 2.376 179.262 176.870 0.027 0.000 1.074 6 L CA 0.524 55.379 54.840 0.025 0.000 0.745 6 L CB -0.477 41.601 42.059 0.032 0.000 0.898 6 L HN 0.167 nan 8.230 nan 0.000 0.433 7 L N 0.146 121.371 121.223 0.003 0.000 2.010 7 L HA -0.327 4.013 4.340 -0.000 0.000 0.219 7 L C 2.533 179.412 176.870 0.015 0.000 1.077 7 L CA 2.006 56.850 54.840 0.008 0.000 0.773 7 L CB -0.809 41.242 42.059 -0.013 0.000 0.892 7 L HN 0.187 nan 8.230 nan 0.000 0.436 8 K N -1.036 119.369 120.400 0.009 0.000 2.026 8 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 8 K C 2.176 178.789 176.600 0.021 0.000 1.048 8 K CA 1.079 57.373 56.287 0.011 0.000 0.929 8 K CB -0.381 32.123 32.500 0.007 0.000 0.713 8 K HN 0.256 nan 8.250 nan 0.000 0.439 9 L N 0.969 122.210 121.223 0.030 0.000 2.021 9 L HA -0.306 4.034 4.340 -0.000 0.000 0.215 9 L C 2.146 179.047 176.870 0.051 0.000 1.074 9 L CA 1.631 56.495 54.840 0.040 0.000 0.760 9 L CB -0.314 41.778 42.059 0.055 0.000 0.889 9 L HN 0.380 nan 8.230 nan 0.000 0.433 10 E N -0.477 119.761 120.200 0.063 0.000 2.158 10 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 10 E C 2.317 178.949 176.600 0.054 0.000 0.982 10 E CA 0.677 57.124 56.400 0.080 0.000 0.823 10 E CB 0.006 29.766 29.700 0.100 0.000 0.766 10 E HN 0.539 nan 8.360 nan 0.000 0.468 11 L N 0.849 122.093 121.223 0.035 0.000 2.046 11 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 11 L C 2.685 179.567 176.870 0.020 0.000 1.077 11 L CA 1.286 56.139 54.840 0.021 0.000 0.747 11 L CB -0.489 41.576 42.059 0.012 0.000 0.896 11 L HN 0.144 nan 8.230 nan 0.000 0.432 12 Q N -0.291 119.519 119.800 0.017 0.000 2.045 12 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 12 Q C 2.390 178.394 176.000 0.005 0.000 0.991 12 Q CA 2.079 57.884 55.803 0.004 0.000 0.851 12 Q CB -0.254 28.484 28.738 0.000 0.000 0.911 12 Q HN 0.579 nan 8.270 nan 0.000 0.418 13 A N 0.946 123.787 122.820 0.034 0.000 1.841 13 A HA -0.178 4.142 4.320 -0.000 0.000 0.214 13 A C 2.012 179.673 177.584 0.127 0.000 1.195 13 A CA 1.252 53.326 52.037 0.061 0.000 0.611 13 A CB -0.766 18.328 19.000 0.158 0.000 0.835 13 A HN 0.334 nan 8.150 nan 0.000 0.443 14 I N 0.274 120.918 120.570 0.124 0.000 2.236 14 I HA -0.325 3.845 4.170 -0.000 0.000 0.249 14 I C 2.498 178.671 176.117 0.094 0.000 1.102 14 I CA 2.261 63.633 61.300 0.120 0.000 1.365 14 I CB -0.888 37.136 38.000 0.040 0.000 1.051 14 I HN 0.556 nan 8.210 nan 0.000 0.420 15 K N 1.281 121.708 120.400 0.045 0.000 2.009 15 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 15 K C 2.178 178.782 176.600 0.008 0.000 1.049 15 K CA 1.559 57.859 56.287 0.021 0.000 0.929 15 K CB -0.097 32.405 32.500 0.004 0.000 0.714 15 K HN 0.241 nan 8.250 nan 0.000 0.440 16 Q N -0.361 119.416 119.800 -0.037 0.000 2.124 16 Q HA -0.181 4.158 4.340 -0.000 0.000 0.202 16 Q C 2.185 178.135 176.000 -0.084 0.000 0.977 16 Q CA 1.638 57.384 55.803 -0.094 0.000 0.850 16 Q CB -0.543 28.091 28.738 -0.174 0.000 0.901 16 Q HN 0.533 nan 8.270 nan 0.000 0.429 17 Y N 1.111 121.404 120.300 -0.011 0.000 2.207 17 Y HA -0.184 4.365 4.550 -0.002 0.000 0.287 17 Y C 2.646 178.543 175.900 -0.004 0.000 1.156 17 Y CA 1.044 59.138 58.100 -0.009 0.000 1.182 17 Y CB 0.076 38.523 38.460 -0.020 0.000 0.979 17 Y HN 0.095 nan 8.280 nan 0.000 0.521 18 R N 0.179 120.773 120.500 0.157 0.000 2.066 18 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 18 R C 2.035 178.377 176.300 0.071 0.000 1.131 18 R CA 1.804 57.958 56.100 0.090 0.000 0.955 18 R CB -0.301 30.033 30.300 0.056 0.000 0.851 18 R HN 0.496 nan 8.270 nan 0.000 0.432 19 E N 0.485 120.714 120.200 0.048 0.000 2.077 19 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 19 E C 2.026 178.669 176.600 0.071 0.000 0.989 19 E CA 1.138 57.563 56.400 0.043 0.000 0.800 19 E CB -0.137 29.567 29.700 0.005 0.000 0.746 19 E HN 0.334 nan 8.360 nan 0.000 0.452 20 A N 1.454 124.309 122.820 0.058 0.000 1.933 20 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 20 A C 2.171 179.835 177.584 0.133 0.000 1.175 20 A CA 0.987 53.076 52.037 0.087 0.000 0.628 20 A CB -0.435 18.597 19.000 0.053 0.000 0.814 20 A HN 0.214 nan 8.150 nan 0.000 0.444 21 L N 0.055 121.350 121.223 0.120 0.000 2.291 21 L HA -0.045 4.294 4.340 -0.000 0.000 0.214 21 L C 2.085 179.003 176.870 0.080 0.000 1.120 21 L CA 2.314 57.212 54.840 0.096 0.000 0.799 21 L CB -0.487 41.617 42.059 0.076 0.000 0.925 21 L HN 0.636 nan 8.230 nan 0.000 0.446 22 E N -1.585 118.670 120.200 0.092 0.000 2.046 22 E HA -0.290 4.060 4.350 -0.000 0.000 0.190 22 E C 2.146 178.812 176.600 0.110 0.000 0.982 22 E CA 1.158 57.607 56.400 0.083 0.000 0.800 22 E CB -0.441 29.309 29.700 0.083 0.000 0.756 22 E HN 0.578 nan 8.360 nan 0.000 0.449 23 Y N 0.389 120.694 120.300 0.009 0.000 2.373 23 Y HA 0.092 4.642 4.550 -0.000 0.000 0.293 23 Y C 0.130 176.034 175.900 0.006 0.000 1.129 23 Y CA 0.996 59.099 58.100 0.005 0.000 1.226 23 Y CB 0.726 39.188 38.460 0.002 0.000 1.000 23 Y HN -0.023 nan 8.280 nan 0.000 0.549 24 V N 2.012 121.959 119.914 0.055 0.000 2.697 24 V HA 0.306 4.425 4.120 -0.000 0.000 0.300 24 V C -1.161 174.947 176.094 0.023 0.000 1.115 24 V CA -1.035 61.252 62.300 -0.021 0.000 0.912 24 V CB 1.661 33.522 31.823 0.063 0.000 1.024 24 V HN 0.027 nan 8.190 nan 0.000 0.431 25 K N 7.298 127.695 120.400 -0.005 0.000 3.006 25 K HA 0.335 4.655 4.320 -0.000 0.000 0.262 25 K C -0.518 176.088 176.600 0.011 0.000 1.289 25 K CA -0.047 56.244 56.287 0.006 0.000 1.245 25 K CB -0.172 32.324 32.500 -0.007 0.000 1.614 25 K HN 0.601 nan 8.250 nan 0.000 0.322 26 L N 1.447 122.685 121.223 0.025 0.000 2.278 26 L HA 0.183 4.522 4.340 -0.000 0.000 0.287 26 L C -1.464 175.415 176.870 0.016 0.000 1.072 26 L CA -1.909 52.944 54.840 0.022 0.000 0.819 26 L CB 0.601 42.681 42.059 0.035 0.000 1.176 26 L HN -0.058 nan 8.230 nan 0.000 0.435 27 P HA -0.192 nan 4.420 nan 0.000 0.218 27 P C 1.774 179.066 177.300 -0.013 0.000 1.146 27 P CA 0.713 63.809 63.100 -0.006 0.000 0.813 27 P CB 0.335 32.031 31.700 -0.008 0.000 0.778 28 V N -0.425 119.487 119.914 -0.003 0.000 2.282 28 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 28 V C 2.179 178.254 176.094 -0.031 0.000 1.057 28 V CA 1.879 64.172 62.300 -0.012 0.000 1.032 28 V CB -1.026 30.801 31.823 0.007 0.000 0.645 28 V HN 0.013 nan 8.190 nan 0.000 0.447 29 L N 0.081 121.305 121.223 0.001 0.000 2.131 29 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 29 L C 2.641 179.456 176.870 -0.092 0.000 1.092 29 L CA 1.718 56.555 54.840 -0.005 0.000 0.759 29 L CB -0.853 41.276 42.059 0.117 0.000 0.903 29 L HN 0.387 nan 8.230 nan 0.000 0.435 30 A N -0.730 122.056 122.820 -0.057 0.000 1.970 30 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 30 A C 2.402 179.918 177.584 -0.113 0.000 1.170 30 A CA 0.941 52.933 52.037 -0.075 0.000 0.645 30 A CB -0.294 18.680 19.000 -0.043 0.000 0.816 30 A HN 0.141 nan 8.150 nan 0.000 0.447 31 K N 0.201 120.543 120.400 -0.098 0.000 2.103 31 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 31 K C 1.682 178.184 176.600 -0.164 0.000 1.048 31 K CA 1.420 57.645 56.287 -0.103 0.000 0.930 31 K CB -0.359 32.099 32.500 -0.070 0.000 0.716 31 K HN 0.609 nan 8.250 nan 0.000 0.444 32 I N 0.719 121.146 120.570 -0.238 0.000 2.439 32 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 32 I C 2.176 178.015 176.117 -0.464 0.000 1.139 32 I CA 0.469 61.531 61.300 -0.396 0.000 1.438 32 I CB -0.167 37.478 38.000 -0.592 0.000 1.085 32 I HN 0.058 nan 8.210 nan 0.000 0.427 33 L N 0.672 121.674 121.223 -0.368 0.000 2.012 33 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 33 L C 2.451 179.179 176.870 -0.236 0.000 1.073 33 L CA 1.676 56.356 54.840 -0.266 0.000 0.748 33 L CB -0.559 41.418 42.059 -0.137 0.000 0.891 33 L HN 0.221 nan 8.230 nan 0.000 0.431 34 E N -0.286 119.793 120.200 -0.201 0.000 2.110 34 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 34 E C 1.761 178.209 176.600 -0.253 0.000 0.988 34 E CA 1.209 57.497 56.400 -0.186 0.000 0.804 34 E CB -0.053 29.565 29.700 -0.136 0.000 0.745 34 E HN 0.428 nan 8.360 nan 0.000 0.458 35 D N 0.678 120.905 120.400 -0.287 0.000 2.087 35 D HA -0.159 4.481 4.640 -0.000 0.000 0.192 35 D C 1.888 177.769 176.300 -0.699 0.000 0.993 35 D CA 0.981 54.743 54.000 -0.397 0.000 0.828 35 D CB -0.141 40.465 40.800 -0.322 0.000 0.968 35 D HN 0.106 nan 8.370 nan 0.000 0.448 36 E N 0.587 120.437 120.200 -0.583 0.000 2.160 36 E HA -0.190 4.159 4.350 -0.000 0.000 0.195 36 E C 1.994 178.391 176.600 -0.340 0.000 0.991 36 E CA 0.621 56.720 56.400 -0.501 0.000 0.810 36 E CB -0.204 29.368 29.700 -0.215 0.000 0.742 36 E HN 0.299 nan 8.360 nan 0.000 0.466 37 E N 1.024 121.049 120.200 -0.292 0.000 2.118 37 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 37 E C 1.791 178.194 176.600 -0.329 0.000 0.992 37 E CA 1.096 57.351 56.400 -0.242 0.000 0.804 37 E CB 0.121 29.708 29.700 -0.188 0.000 0.741 37 E HN -0.020 nan 8.360 nan 0.000 0.458 38 K N -0.613 119.506 120.400 -0.467 0.000 2.062 38 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 38 K C 2.122 178.219 176.600 -0.838 0.000 1.051 38 K CA 1.385 57.187 56.287 -0.808 0.000 0.941 38 K CB -0.511 31.386 32.500 -1.005 0.000 0.719 38 K HN 0.529 nan 8.250 nan 0.000 0.440 39 H N -0.003 118.791 119.070 -0.460 0.000 2.357 39 H HA -0.013 4.544 4.556 0.000 0.000 0.301 39 H C 2.231 177.518 175.328 -0.070 0.000 1.082 39 H CA 0.819 56.806 56.048 -0.102 0.000 1.342 39 H CB 0.002 29.788 29.762 0.040 0.000 1.389 39 H HN -0.002 nan 8.280 nan 0.000 0.511 40 I N 1.039 121.614 120.570 0.009 0.000 2.286 40 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 40 I C 2.629 178.729 176.117 -0.028 0.000 1.115 40 I CA 1.194 62.496 61.300 0.003 0.000 1.392 40 I CB -0.098 37.888 38.000 -0.023 0.000 1.065 40 I HN 0.320 nan 8.210 nan 0.000 0.418 41 E N 0.089 120.197 120.200 -0.153 0.000 2.070 41 E HA -0.265 4.084 4.350 -0.000 0.000 0.197 41 E C 2.073 178.681 176.600 0.014 0.000 1.004 41 E CA 1.724 58.036 56.400 -0.147 0.000 0.805 41 E CB -0.103 29.384 29.700 -0.355 0.000 0.744 41 E HN 0.463 nan 8.360 nan 0.000 0.451 42 W N 0.603 121.931 121.300 0.046 0.000 2.409 42 W HA -0.027 4.633 4.660 -0.001 0.000 0.299 42 W C 2.204 178.733 176.519 0.016 0.000 1.203 42 W CA 0.295 57.658 57.345 0.031 0.000 1.298 42 W CB -1.023 28.457 29.460 0.034 0.000 1.127 42 W HN 0.191 nan 8.180 nan 0.000 0.528 43 L N 0.378 121.748 121.223 0.246 0.000 1.990 43 L HA -0.269 4.070 4.340 -0.000 0.000 0.213 43 L C 2.281 179.199 176.870 0.079 0.000 1.072 43 L CA 1.793 56.707 54.840 0.124 0.000 0.755 43 L CB -0.897 41.212 42.059 0.083 0.000 0.889 43 L HN 0.017 nan 8.230 nan 0.000 0.432 44 E N -0.734 119.508 120.200 0.070 0.000 2.097 44 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 44 E C 2.011 178.645 176.600 0.057 0.000 1.000 44 E CA 1.901 58.328 56.400 0.045 0.000 0.804 44 E CB -0.198 29.519 29.700 0.029 0.000 0.740 44 E HN 0.502 nan 8.360 nan 0.000 0.454 45 T N 1.513 116.126 114.554 0.098 0.000 2.708 45 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 45 T C 1.948 176.684 174.700 0.060 0.000 1.037 45 T CA 1.004 63.158 62.100 0.089 0.000 1.146 45 T CB -0.182 68.766 68.868 0.133 0.000 0.865 45 T HN 0.151 nan 8.240 nan 0.000 0.435 46 I N 0.915 121.524 120.570 0.065 0.000 2.335 46 I HA -0.101 4.069 4.170 -0.000 0.000 0.251 46 I C 2.041 178.166 176.117 0.014 0.000 1.129 46 I CA 1.329 62.650 61.300 0.035 0.000 1.402 46 I CB -0.665 37.355 38.000 0.032 0.000 1.069 46 I HN 0.237 nan 8.210 nan 0.000 0.424 47 L N 0.623 121.851 121.223 0.010 0.000 2.599 47 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 47 L C 1.201 178.073 176.870 0.004 0.000 1.141 47 L CA 0.205 55.040 54.840 -0.008 0.000 0.877 47 L CB -0.700 41.349 42.059 -0.016 0.000 1.009 47 L HN 0.476 nan 8.230 nan 0.000 0.447 48 G N 0.000 108.810 108.800 0.017 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 45.111 45.100 0.018 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925