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 1gg2_1_G DATA FIRST_RESID 8 DATA SEQUENCE SIAQARKLVE QLKMEANIDR IKVSKAAADL MAYCEAHAKE DPLLTPVPAS DATA SEQUENCE ENPF 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.600 174.600 -0.001 0.000 1.055 8 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 8 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 9 I N 4.028 124.598 120.570 -0.001 0.000 2.248 9 I HA -0.051 4.119 4.170 0.000 0.000 0.248 9 I C 2.812 178.928 176.117 -0.001 0.000 1.107 9 I CA 1.796 63.095 61.300 -0.001 0.000 1.373 9 I CB -0.599 37.401 38.000 -0.001 0.000 1.055 9 I HN 0.665 nan 8.210 nan 0.000 0.418 10 A N -0.748 122.072 122.820 -0.001 0.000 1.898 10 A HA -0.259 4.061 4.320 0.000 0.000 0.216 10 A C 2.333 179.916 177.584 -0.001 0.000 1.181 10 A CA 1.743 53.780 52.037 -0.001 0.000 0.620 10 A CB -0.664 18.336 19.000 -0.001 0.000 0.819 10 A HN 0.530 nan 8.150 nan 0.000 0.442 11 Q N -0.469 119.330 119.800 -0.001 0.000 2.046 11 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 11 Q C 2.233 178.233 176.000 -0.001 0.000 0.975 11 Q CA 1.442 57.244 55.803 -0.001 0.000 0.836 11 Q CB -0.340 28.397 28.738 -0.001 0.000 0.896 11 Q HN 0.560 nan 8.270 nan 0.000 0.428 12 A N 1.542 124.362 122.820 -0.001 0.000 1.873 12 A HA -0.243 4.077 4.320 0.000 0.000 0.218 12 A C 2.131 179.714 177.584 -0.001 0.000 1.193 12 A CA 1.736 53.773 52.037 -0.001 0.000 0.629 12 A CB -0.673 18.326 19.000 -0.001 0.000 0.826 12 A HN 0.401 nan 8.150 nan 0.000 0.447 13 R N -0.482 120.017 120.500 -0.001 0.000 2.096 13 R HA -0.157 4.184 4.340 0.000 0.000 0.240 13 R C 2.323 178.622 176.300 -0.001 0.000 1.139 13 R CA 1.734 57.833 56.100 -0.001 0.000 0.952 13 R CB -0.369 29.930 30.300 -0.001 0.000 0.854 13 R HN 0.513 nan 8.270 nan 0.000 0.436 14 K N 0.506 120.905 120.400 -0.001 0.000 2.063 14 K HA -0.188 4.132 4.320 0.000 0.000 0.208 14 K C 2.136 178.735 176.600 -0.001 0.000 1.048 14 K CA 1.234 57.520 56.287 -0.001 0.000 0.928 14 K CB -0.251 32.248 32.500 -0.001 0.000 0.713 14 K HN 0.053 nan 8.250 nan 0.000 0.442 15 L N 0.824 122.047 121.223 -0.001 0.000 2.005 15 L HA -0.155 4.185 4.340 0.000 0.000 0.207 15 L C 2.073 178.942 176.870 -0.001 0.000 1.072 15 L CA 1.428 56.267 54.840 -0.001 0.000 0.744 15 L CB -0.578 41.480 42.059 -0.001 0.000 0.895 15 L HN -0.124 nan 8.230 nan 0.000 0.433 16 V N 0.082 119.995 119.914 -0.001 0.000 2.231 16 V HA -0.373 3.747 4.120 0.000 0.000 0.250 16 V C 2.690 178.783 176.094 -0.001 0.000 1.058 16 V CA 2.251 64.551 62.300 -0.001 0.000 1.022 16 V CB -0.688 31.135 31.823 -0.001 0.000 0.640 16 V HN 0.507 nan 8.190 nan 0.000 0.445 17 E N -0.833 119.366 120.200 -0.001 0.000 2.209 17 E HA -0.208 4.142 4.350 0.000 0.000 0.196 17 E C 2.234 178.834 176.600 -0.001 0.000 0.993 17 E CA 0.927 57.326 56.400 -0.001 0.000 0.819 17 E CB -0.211 29.489 29.700 -0.001 0.000 0.745 17 E HN 0.460 nan 8.360 nan 0.000 0.477 18 Q N -0.304 119.495 119.800 -0.002 0.000 2.062 18 Q HA 0.010 4.350 4.340 0.000 0.000 0.196 18 Q C 2.230 178.229 176.000 -0.002 0.000 0.967 18 Q CA 0.777 56.578 55.803 -0.002 0.000 0.832 18 Q CB -0.141 28.596 28.738 -0.002 0.000 0.899 18 Q HN 0.349 nan 8.270 nan 0.000 0.442 19 L N 0.633 121.855 121.223 -0.002 0.000 2.079 19 L HA -0.229 4.111 4.340 0.000 0.000 0.210 19 L C 2.452 179.321 176.870 -0.002 0.000 1.081 19 L CA 1.312 56.151 54.840 -0.002 0.000 0.752 19 L CB -0.352 41.706 42.059 -0.002 0.000 0.896 19 L HN 0.160 nan 8.230 nan 0.000 0.433 20 K N -0.537 119.863 120.400 -0.001 0.000 2.063 20 K HA -0.205 4.115 4.320 0.000 0.000 0.208 20 K C 2.184 178.783 176.600 -0.001 0.000 1.048 20 K CA 1.431 57.717 56.287 -0.001 0.000 0.928 20 K CB -0.153 32.346 32.500 -0.001 0.000 0.713 20 K HN 0.255 nan 8.250 nan 0.000 0.442 21 M N 0.552 120.151 119.600 -0.002 0.000 2.086 21 M HA -0.230 4.250 4.480 0.000 0.000 0.261 21 M C 2.309 178.607 176.300 -0.002 0.000 1.067 21 M CA 1.760 57.058 55.300 -0.002 0.000 1.116 21 M CB -0.129 32.469 32.600 -0.002 0.000 1.348 21 M HN 0.098 nan 8.290 nan 0.000 0.407 22 E N 0.214 120.413 120.200 -0.002 0.000 2.072 22 E HA -0.125 4.225 4.350 0.000 0.000 0.191 22 E C 1.632 178.231 176.600 -0.002 0.000 0.985 22 E CA 1.693 58.091 56.400 -0.003 0.000 0.801 22 E CB -0.118 29.580 29.700 -0.003 0.000 0.750 22 E HN 0.434 nan 8.360 nan 0.000 0.452 23 A N 1.094 123.913 122.820 -0.002 0.000 1.832 23 A HA -0.100 4.220 4.320 0.000 0.000 0.214 23 A C 1.266 178.849 177.584 -0.001 0.000 1.200 23 A CA 1.300 53.336 52.037 -0.001 0.000 0.610 23 A CB -0.605 18.394 19.000 -0.001 0.000 0.842 23 A HN 0.298 nan 8.150 nan 0.000 0.444 24 N N 1.074 119.773 118.700 -0.001 0.000 3.103 24 N HA 0.288 5.028 4.740 0.000 0.000 0.305 24 N C -0.630 174.879 175.510 -0.001 0.000 1.232 24 N CA 0.376 53.426 53.050 -0.001 0.000 1.190 24 N CB -0.361 38.126 38.487 -0.000 0.000 1.461 24 N HN 0.636 nan 8.380 nan 0.000 0.538 25 I N -3.084 117.486 120.570 -0.001 0.000 2.934 25 I HA 0.354 4.524 4.170 0.000 0.000 0.306 25 I C -0.358 175.759 176.117 -0.000 0.000 1.110 25 I CA -1.493 59.807 61.300 -0.001 0.000 1.019 25 I CB 1.360 39.359 38.000 -0.002 0.000 1.227 25 I HN -0.082 nan 8.210 nan 0.000 0.434 26 D N 2.009 122.409 120.400 0.000 0.000 2.598 26 D HA 0.143 4.783 4.640 0.000 0.000 0.231 26 D C 0.162 176.463 176.300 0.001 0.000 1.127 26 D CA -0.215 53.786 54.000 0.001 0.000 1.126 26 D CB -0.124 40.677 40.800 0.002 0.000 1.124 26 D HN 0.478 nan 8.370 nan 0.000 0.485 27 R N 1.144 121.645 120.500 0.001 0.000 2.801 27 R HA 0.563 4.903 4.340 0.000 0.000 0.273 27 R C 0.042 176.343 176.300 0.002 0.000 1.080 27 R CA -0.113 55.987 56.100 0.000 0.000 1.197 27 R CB 0.614 30.914 30.300 0.000 0.000 1.109 27 R HN 0.430 nan 8.270 nan 0.000 0.535 28 I N 0.023 120.595 120.570 0.002 0.000 3.095 28 I HA 0.282 4.452 4.170 0.000 0.000 0.310 28 I C -0.592 175.527 176.117 0.003 0.000 1.196 28 I CA -1.004 60.298 61.300 0.003 0.000 0.985 28 I CB 2.482 40.484 38.000 0.004 0.000 1.250 28 I HN 0.405 nan 8.210 nan 0.000 0.446 29 K N 0.994 121.397 120.400 0.004 0.000 2.126 29 K HA 0.287 4.607 4.320 0.000 0.000 0.257 29 K C 0.634 177.237 176.600 0.005 0.000 1.007 29 K CA -0.497 55.792 56.287 0.004 0.000 0.928 29 K CB 1.532 34.035 32.500 0.005 0.000 1.013 29 K HN 0.298 nan 8.250 nan 0.000 0.473 30 V N 0.973 120.890 119.914 0.004 0.000 2.515 30 V HA -0.254 3.866 4.120 0.000 0.000 0.250 30 V C 2.206 178.304 176.094 0.007 0.000 1.058 30 V CA 2.216 64.519 62.300 0.005 0.000 1.064 30 V CB -0.671 31.154 31.823 0.004 0.000 0.675 30 V HN 0.929 nan 8.190 nan 0.000 0.461 31 S N 0.196 115.901 115.700 0.008 0.000 2.382 31 S HA -0.218 4.252 4.470 0.000 0.000 0.228 31 S C 1.899 176.507 174.600 0.012 0.000 1.027 31 S CA 1.324 59.530 58.200 0.010 0.000 0.991 31 S CB -0.328 62.877 63.200 0.008 0.000 0.823 31 S HN 0.631 nan 8.310 nan 0.000 0.469 32 K N 1.768 122.175 120.400 0.012 0.000 1.991 32 K HA 0.178 4.498 4.320 0.000 0.000 0.207 32 K C 2.703 179.313 176.600 0.017 0.000 1.045 32 K CA 1.026 57.322 56.287 0.014 0.000 0.937 32 K CB -0.644 31.863 32.500 0.012 0.000 0.720 32 K HN 0.408 nan 8.250 nan 0.000 0.438 33 A N 1.788 124.616 122.820 0.013 0.000 1.892 33 A HA -0.228 4.092 4.320 0.000 0.000 0.218 33 A C 2.411 180.005 177.584 0.016 0.000 1.188 33 A CA 2.276 54.321 52.037 0.012 0.000 0.631 33 A CB -0.956 18.048 19.000 0.006 0.000 0.822 33 A HN 0.378 nan 8.150 nan 0.000 0.447 34 A N -0.355 122.474 122.820 0.015 0.000 1.877 34 A HA 0.153 4.473 4.320 0.000 0.000 0.216 34 A C 2.553 180.154 177.584 0.027 0.000 1.186 34 A CA 2.294 54.342 52.037 0.018 0.000 0.620 34 A CB -1.158 17.850 19.000 0.014 0.000 0.822 34 A HN 1.176 nan 8.150 nan 0.000 0.443 35 A N 0.010 122.846 122.820 0.026 0.000 1.892 35 A HA -0.257 4.063 4.320 0.000 0.000 0.218 35 A C 1.818 179.429 177.584 0.046 0.000 1.188 35 A CA 2.200 54.256 52.037 0.031 0.000 0.631 35 A CB -0.826 18.189 19.000 0.025 0.000 0.822 35 A HN 0.446 nan 8.150 nan 0.000 0.447 36 D N -0.286 120.143 120.400 0.048 0.000 2.149 36 D HA -0.118 4.523 4.640 0.000 0.000 0.198 36 D C 1.893 178.256 176.300 0.104 0.000 0.990 36 D CA 0.976 55.019 54.000 0.071 0.000 0.839 36 D CB -0.237 40.599 40.800 0.061 0.000 0.948 36 D HN 0.480 nan 8.370 nan 0.000 0.460 37 L N -0.428 120.841 121.223 0.076 0.000 2.027 37 L HA -0.118 4.222 4.340 0.000 0.000 0.206 37 L C 2.589 179.527 176.870 0.114 0.000 1.074 37 L CA 0.776 55.667 54.840 0.085 0.000 0.745 37 L CB -0.302 41.780 42.059 0.038 0.000 0.898 37 L HN 0.061 nan 8.230 nan 0.000 0.433 38 M N -0.647 119.001 119.600 0.079 0.000 2.080 38 M HA -0.256 4.225 4.480 0.000 0.000 0.260 38 M C 2.496 178.848 176.300 0.086 0.000 1.068 38 M CA 1.949 57.292 55.300 0.071 0.000 1.109 38 M CB -0.454 32.173 32.600 0.046 0.000 1.342 38 M HN 0.385 nan 8.290 nan 0.000 0.405 39 A N -0.202 122.670 122.820 0.087 0.000 1.849 39 A HA -0.283 4.037 4.320 0.000 0.000 0.217 39 A C 1.945 179.595 177.584 0.109 0.000 1.202 39 A CA 2.027 54.112 52.037 0.079 0.000 0.629 39 A CB -1.493 17.554 19.000 0.077 0.000 0.834 39 A HN 0.591 nan 8.150 nan 0.000 0.447 40 Y N 0.313 120.663 120.300 0.083 0.000 2.114 40 Y HA -0.346 4.205 4.550 0.000 0.000 0.282 40 Y C 2.677 178.711 175.900 0.222 0.000 1.165 40 Y CA 1.581 59.774 58.100 0.155 0.000 1.148 40 Y CB -0.871 37.635 38.460 0.077 0.000 0.972 40 Y HN 0.427 nan 8.280 nan 0.000 0.504 41 C N 0.450 119.951 119.300 0.335 0.000 2.442 41 C HA -0.191 4.269 4.460 0.000 0.000 0.279 41 C C 2.557 177.618 174.990 0.119 0.000 1.237 41 C CA 1.495 60.657 59.018 0.241 0.000 1.722 41 C CB -1.164 26.677 27.740 0.168 0.000 2.056 41 C HN 0.600 nan 8.230 nan 0.000 0.469 42 E N 0.931 121.172 120.200 0.069 0.000 2.160 42 E HA -0.183 4.168 4.350 0.000 0.000 0.195 42 E C 2.247 178.822 176.600 -0.042 0.000 0.991 42 E CA 1.269 57.679 56.400 0.017 0.000 0.810 42 E CB -0.249 29.458 29.700 0.012 0.000 0.742 42 E HN 0.692 nan 8.360 nan 0.000 0.466 43 A N 0.832 123.599 122.820 -0.089 0.000 1.930 43 A HA -0.159 4.161 4.320 0.000 0.000 0.217 43 A C 1.228 178.534 177.584 -0.464 0.000 1.175 43 A CA 1.435 53.301 52.037 -0.286 0.000 0.627 43 A CB -0.404 18.363 19.000 -0.389 0.000 0.815 43 A HN 0.243 nan 8.150 nan 0.000 0.443 44 H N -1.582 117.376 119.070 -0.188 0.000 2.672 44 H HA 0.519 5.076 4.556 0.000 0.000 0.277 44 H C 1.876 177.175 175.328 -0.049 0.000 1.074 44 H CA 0.163 56.130 56.048 -0.135 0.000 1.173 44 H CB 0.059 29.712 29.762 -0.181 0.000 1.558 44 H HN 0.439 nan 8.280 nan 0.000 0.539 45 A N 1.352 124.205 122.820 0.055 0.000 2.009 45 A HA -0.271 4.049 4.320 0.000 0.000 0.222 45 A C 2.266 179.871 177.584 0.035 0.000 1.175 45 A CA 1.857 53.923 52.037 0.049 0.000 0.651 45 A CB -0.215 18.802 19.000 0.027 0.000 0.815 45 A HN 0.160 nan 8.150 nan 0.000 0.459 46 K N -0.528 119.879 120.400 0.013 0.000 2.228 46 K HA -0.034 4.286 4.320 0.000 0.000 0.202 46 K C 1.170 177.784 176.600 0.023 0.000 1.051 46 K CA 0.849 57.142 56.287 0.010 0.000 0.960 46 K CB -0.083 32.410 32.500 -0.010 0.000 0.743 46 K HN 0.421 nan 8.250 nan 0.000 0.458 47 E N 1.165 121.389 120.200 0.039 0.000 2.502 47 E HA -0.064 4.286 4.350 0.000 0.000 0.194 47 E C -0.285 176.354 176.600 0.065 0.000 1.062 47 E CA 0.238 56.671 56.400 0.056 0.000 0.867 47 E CB -0.026 29.725 29.700 0.084 0.000 0.888 47 E HN 0.167 nan 8.360 nan 0.000 0.510 48 D N 0.867 121.305 120.400 0.064 0.000 2.411 48 D HA 0.088 4.728 4.640 0.000 0.000 0.225 48 D C -1.880 174.447 176.300 0.046 0.000 1.156 48 D CA -2.384 51.652 54.000 0.059 0.000 0.874 48 D CB 1.424 42.263 40.800 0.064 0.000 1.034 48 D HN -0.153 nan 8.370 nan 0.000 0.502 49 P HA -0.057 nan 4.420 nan 0.000 0.221 49 P C 1.360 178.682 177.300 0.037 0.000 1.145 49 P CA 0.757 63.882 63.100 0.042 0.000 0.795 49 P CB 0.301 32.032 31.700 0.051 0.000 0.775 50 L N -2.300 118.943 121.223 0.034 0.000 2.492 50 L HA 0.031 4.371 4.340 0.000 0.000 0.223 50 L C 2.036 178.920 176.870 0.024 0.000 1.132 50 L CA 0.601 55.456 54.840 0.025 0.000 0.850 50 L CB -0.310 41.761 42.059 0.020 0.000 0.966 50 L HN 0.042 nan 8.230 nan 0.000 0.454 51 L N -1.367 119.873 121.223 0.029 0.000 2.445 51 L HA 0.128 4.468 4.340 0.000 0.000 0.207 51 L C 0.499 177.383 176.870 0.024 0.000 1.053 51 L CA 0.467 55.322 54.840 0.027 0.000 0.841 51 L CB 0.612 42.691 42.059 0.033 0.000 1.074 51 L HN 0.011 nan 8.230 nan 0.000 0.479 52 T N 2.044 116.614 114.554 0.026 0.000 3.016 52 T HA 0.249 4.599 4.350 0.000 0.000 0.335 52 T C -2.403 172.311 174.700 0.024 0.000 1.176 52 T CA -1.161 60.953 62.100 0.023 0.000 0.987 52 T CB 0.927 69.808 68.868 0.023 0.000 1.073 52 T HN -0.146 nan 8.240 nan 0.000 0.547 53 P HA 0.034 nan 4.420 nan 0.000 0.248 53 P C 0.190 177.504 177.300 0.024 0.000 1.254 53 P CA -0.003 63.111 63.100 0.023 0.000 1.252 53 P CB -0.203 31.508 31.700 0.019 0.000 1.465 54 V N 6.584 126.516 119.914 0.029 0.000 2.843 54 V HA -0.078 4.042 4.120 0.000 0.000 0.305 54 V C -1.240 174.869 176.094 0.024 0.000 1.120 54 V CA -0.649 61.668 62.300 0.027 0.000 1.254 54 V CB -0.546 31.297 31.823 0.034 0.000 0.901 54 V HN 0.525 nan 8.190 nan 0.000 0.503 55 P HA -0.032 nan 4.420 nan 0.000 0.235 55 P C -0.195 177.115 177.300 0.017 0.000 1.080 55 P CA 0.249 63.358 63.100 0.015 0.000 1.096 55 P CB -0.236 31.470 31.700 0.010 0.000 1.085 56 A N 2.794 125.626 122.820 0.020 0.000 2.500 56 A HA 0.209 4.529 4.320 0.000 0.000 0.285 56 A C 1.304 178.899 177.584 0.017 0.000 1.183 56 A CA 0.481 52.533 52.037 0.024 0.000 0.851 56 A CB -0.398 18.617 19.000 0.025 0.000 1.091 56 A HN 0.501 nan 8.150 nan 0.000 0.521 57 S N 1.060 116.769 115.700 0.014 0.000 3.916 57 S HA 0.158 4.628 4.470 0.000 0.000 0.231 57 S C 0.985 175.588 174.600 0.005 0.000 1.161 57 S CA 0.647 58.852 58.200 0.008 0.000 0.938 57 S CB 0.145 63.347 63.200 0.004 0.000 1.170 57 S HN 1.009 nan 8.310 nan 0.000 0.508 58 E N 1.021 121.220 120.200 -0.001 0.000 2.436 58 E HA 0.128 4.479 4.350 0.000 0.000 0.167 58 E C -0.437 176.144 176.600 -0.032 0.000 0.898 58 E CA -0.077 56.315 56.400 -0.013 0.000 1.354 58 E CB -1.145 28.545 29.700 -0.017 0.000 1.442 58 E HN 0.465 nan 8.360 nan 0.000 0.671 59 N N 1.625 120.313 118.700 -0.020 0.000 2.407 59 N HA 0.130 4.870 4.740 0.000 0.000 0.250 59 N C -1.671 173.797 175.510 -0.070 0.000 1.236 59 N CA -0.070 52.960 53.050 -0.034 0.000 0.879 59 N CB 0.262 38.746 38.487 -0.004 0.000 1.088 59 N HN -0.181 nan 8.380 nan 0.000 0.450 60 P HA -0.314 nan 4.420 nan 0.000 0.249 60 P C -0.553 176.381 177.300 -0.610 0.000 0.736 60 P CA 2.017 64.865 63.100 -0.420 0.000 1.064 60 P CB -0.349 31.183 31.700 -0.279 0.000 0.752 61 F N 0.000 119.952 119.950 0.004 0.000 2.286 61 F HA 0.000 4.527 4.527 0.000 0.000 0.279 61 F CA 0.000 58.002 58.000 0.003 0.000 1.383 61 F CB 0.000 39.002 39.000 0.004 0.000 1.145 61 F HN 0.000 nan 8.300 nan 0.000 0.574