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 3pyv_1_3 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREV 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.857 176.870 -0.021 0.000 1.165 9 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 9 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 10 L N 4.944 126.153 121.223 -0.024 0.000 2.407 10 L HA 0.357 4.697 4.340 -0.000 0.000 0.282 10 L C -0.430 176.422 176.870 -0.030 0.000 1.110 10 L CA 0.381 55.203 54.840 -0.031 0.000 0.863 10 L CB 0.471 42.509 42.059 -0.036 0.000 1.207 10 L HN 0.376 nan 8.230 nan 0.000 0.454 11 L N 5.768 126.971 121.223 -0.033 0.000 2.343 11 L HA 0.392 4.732 4.340 -0.000 0.000 0.278 11 L C -0.067 176.783 176.870 -0.033 0.000 0.996 11 L CA -0.239 54.585 54.840 -0.027 0.000 0.831 11 L CB 1.860 43.905 42.059 -0.024 0.000 1.232 11 L HN 0.689 nan 8.230 nan 0.000 0.413 12 E N 4.185 124.374 120.200 -0.018 0.000 2.183 12 E HA 0.222 4.572 4.350 -0.000 0.000 0.250 12 E C -0.562 176.102 176.600 0.108 0.000 0.901 12 E CA -0.572 55.829 56.400 0.002 0.000 0.741 12 E CB 0.889 30.535 29.700 -0.089 0.000 1.182 12 E HN 0.429 nan 8.360 nan 0.000 0.425 13 C N 2.178 121.515 119.300 0.063 0.000 2.727 13 C HA 0.340 4.799 4.460 -0.000 0.000 0.401 13 C C 0.826 175.929 174.990 0.189 0.000 1.294 13 C CA 0.314 59.375 59.018 0.071 0.000 2.134 13 C CB 0.477 28.149 27.740 -0.114 0.000 2.724 13 C HN 0.829 nan 8.230 nan 0.000 0.677 14 T N 0.857 115.525 114.554 0.189 0.000 2.916 14 T HA 0.334 4.684 4.350 -0.000 0.000 0.305 14 T C -1.087 173.618 174.700 0.007 0.000 1.119 14 T CA -0.431 61.695 62.100 0.044 0.000 1.008 14 T CB 1.299 70.167 68.868 -0.001 0.000 1.129 14 T HN 0.823 nan 8.240 nan 0.000 0.480 15 E N 2.155 122.262 120.200 -0.156 0.000 2.301 15 E HA 0.420 4.770 4.350 -0.000 0.000 0.275 15 E C -0.476 175.984 176.600 -0.233 0.000 1.030 15 E CA -0.738 55.452 56.400 -0.349 0.000 0.852 15 E CB 0.610 30.190 29.700 -0.199 0.000 1.060 15 E HN 0.721 nan 8.360 nan 0.000 0.401 16 C N 4.798 123.953 119.300 -0.242 0.000 2.637 16 C HA 0.142 4.602 4.460 -0.000 0.000 0.418 16 C C 0.436 175.367 174.990 -0.097 0.000 1.319 16 C CA -0.433 58.504 59.018 -0.136 0.000 1.949 16 C CB -0.202 27.469 27.740 -0.115 0.000 2.639 16 C HN 0.859 nan 8.230 nan 0.000 0.594 17 K N 1.642 122.002 120.400 -0.068 0.000 3.016 17 K HA -0.179 4.141 4.320 -0.000 0.000 0.262 17 K C 0.273 176.843 176.600 -0.050 0.000 1.043 17 K CA 1.149 57.407 56.287 -0.049 0.000 0.761 17 K CB -0.953 31.524 32.500 -0.038 0.000 1.230 17 K HN 0.882 nan 8.250 nan 0.000 0.485 18 R N -0.733 119.727 120.500 -0.066 0.000 3.853 18 R HA 0.392 4.732 4.340 -0.000 0.000 0.253 18 R C -0.749 175.498 176.300 -0.088 0.000 1.046 18 R CA -0.852 55.210 56.100 -0.063 0.000 0.856 18 R CB 0.934 31.200 30.300 -0.057 0.000 1.667 18 R HN 0.198 nan 8.270 nan 0.000 0.400 19 R N 1.361 121.801 120.500 -0.100 0.000 2.912 19 R HA 0.403 4.743 4.340 -0.000 0.000 0.278 19 R C -1.505 174.692 176.300 -0.172 0.000 1.533 19 R CA -0.685 55.318 56.100 -0.162 0.000 1.061 19 R CB 0.946 31.197 30.300 -0.083 0.000 1.313 19 R HN 0.550 nan 8.270 nan 0.000 0.443 20 N N 3.154 121.668 118.700 -0.309 0.000 2.718 20 N HA 0.165 4.905 4.740 -0.000 0.000 0.260 20 N C -1.418 173.941 175.510 -0.252 0.000 1.089 20 N CA -0.253 52.683 53.050 -0.189 0.000 1.021 20 N CB 1.572 40.071 38.487 0.020 0.000 1.618 20 N HN 0.371 nan 8.380 nan 0.000 0.554 21 Y N 1.225 121.550 120.300 0.042 0.000 2.564 21 Y HA 0.824 5.374 4.550 -0.000 0.000 0.347 21 Y C 0.806 176.650 175.900 -0.092 0.000 1.284 21 Y CA -0.304 57.791 58.100 -0.010 0.000 1.449 21 Y CB 1.047 39.495 38.460 -0.020 0.000 1.606 21 Y HN 0.616 nan 8.280 nan 0.000 0.594 22 A N -0.443 122.402 122.820 0.042 0.000 2.605 22 A HA 0.484 4.804 4.320 -0.000 0.000 0.294 22 A C -0.926 176.582 177.584 -0.126 0.000 1.062 22 A CA -0.673 51.265 52.037 -0.165 0.000 0.682 22 A CB 0.282 18.953 19.000 -0.550 0.000 1.278 22 A HN 0.686 nan 8.150 nan 0.000 0.410 23 T N 0.204 114.687 114.554 -0.118 0.000 2.834 23 T HA 0.623 4.973 4.350 -0.000 0.000 0.298 23 T C -0.211 174.432 174.700 -0.096 0.000 0.966 23 T CA 0.052 62.104 62.100 -0.079 0.000 1.141 23 T CB 0.614 69.456 68.868 -0.043 0.000 0.905 23 T HN 0.630 nan 8.240 nan 0.000 0.535 24 E N 1.610 121.767 120.200 -0.073 0.000 2.456 24 E HA 0.480 4.830 4.350 -0.000 0.000 0.278 24 E C -1.260 175.313 176.600 -0.044 0.000 1.034 24 E CA -0.913 55.447 56.400 -0.066 0.000 0.846 24 E CB 2.484 32.136 29.700 -0.079 0.000 1.460 24 E HN 0.738 nan 8.360 nan 0.000 0.463 25 K N 2.020 122.398 120.400 -0.036 0.000 2.707 25 K HA 0.236 4.556 4.320 -0.000 0.000 0.283 25 K C -1.081 175.507 176.600 -0.020 0.000 1.105 25 K CA -0.445 55.827 56.287 -0.026 0.000 1.018 25 K CB 0.809 33.296 32.500 -0.021 0.000 1.315 25 K HN 0.354 nan 8.250 nan 0.000 0.495 26 N N 2.181 120.870 118.700 -0.019 0.000 2.354 26 N HA 0.198 4.938 4.740 -0.000 0.000 0.246 26 N C -0.963 174.541 175.510 -0.010 0.000 1.285 26 N CA 0.143 53.186 53.050 -0.013 0.000 0.925 26 N CB 0.689 39.170 38.487 -0.010 0.000 1.174 26 N HN 0.395 nan 8.380 nan 0.000 0.478 27 K N 1.342 121.738 120.400 -0.007 0.000 2.203 27 K HA 0.314 4.634 4.320 -0.000 0.000 0.251 27 K C 0.582 177.179 176.600 -0.005 0.000 0.944 27 K CA -0.661 55.623 56.287 -0.006 0.000 0.829 27 K CB 1.536 34.033 32.500 -0.004 0.000 1.125 27 K HN 0.446 nan 8.250 nan 0.000 0.430 28 R N 1.656 122.153 120.500 -0.005 0.000 2.009 28 R HA -0.102 4.238 4.340 -0.000 0.000 0.146 28 R C 1.486 177.784 176.300 -0.003 0.000 0.735 28 R CA 2.082 58.179 56.100 -0.004 0.000 1.462 28 R CB -0.819 29.479 30.300 -0.004 0.000 0.579 28 R HN 0.847 nan 8.270 nan 0.000 0.633 29 N N -1.188 117.510 118.700 -0.002 0.000 2.396 29 N HA -0.052 4.688 4.740 -0.000 0.000 0.180 29 N C -0.575 174.935 175.510 -0.001 0.000 1.028 29 N CA 0.529 53.578 53.050 -0.001 0.000 0.893 29 N CB 0.070 38.556 38.487 -0.001 0.000 0.967 29 N HN 0.380 nan 8.380 nan 0.000 0.440 30 T N 2.335 116.888 114.554 -0.001 0.000 2.923 30 T HA -0.028 4.322 4.350 -0.000 0.000 0.320 30 T C -2.408 172.292 174.700 0.001 0.000 1.074 30 T CA -0.655 61.445 62.100 -0.000 0.000 1.131 30 T CB 0.394 69.262 68.868 -0.001 0.000 1.058 30 T HN 0.081 nan 8.240 nan 0.000 0.535 31 P HA 0.100 nan 4.420 nan 0.000 0.243 31 P C -0.183 177.118 177.300 0.003 0.000 1.134 31 P CA 0.555 63.657 63.100 0.003 0.000 1.109 31 P CB -0.136 31.566 31.700 0.003 0.000 1.140 32 N N 2.974 121.676 118.700 0.003 0.000 3.570 32 N HA 0.018 4.758 4.740 -0.000 0.000 0.193 32 N C 0.317 175.829 175.510 0.003 0.000 1.465 32 N CA -0.217 52.835 53.050 0.003 0.000 0.791 32 N CB 0.631 39.119 38.487 0.002 0.000 1.677 32 N HN -0.055 nan 8.380 nan 0.000 0.678 33 K N -0.007 120.396 120.400 0.005 0.000 2.313 33 K HA 0.281 4.601 4.320 -0.000 0.000 0.197 33 K C 0.606 177.210 176.600 0.007 0.000 1.061 33 K CA 0.629 56.919 56.287 0.005 0.000 0.980 33 K CB 0.673 33.175 32.500 0.005 0.000 0.888 33 K HN 0.489 nan 8.250 nan 0.000 0.502 34 L N -0.570 120.658 121.223 0.008 0.000 2.431 34 L HA 0.612 4.952 4.340 -0.000 0.000 0.266 34 L C -1.000 175.878 176.870 0.013 0.000 0.978 34 L CA -0.617 54.230 54.840 0.011 0.000 0.822 34 L CB 1.603 43.669 42.059 0.012 0.000 1.310 34 L HN -0.067 nan 8.230 nan 0.000 0.409 35 E N 3.445 123.655 120.200 0.016 0.000 2.222 35 E HA 0.711 5.061 4.350 -0.000 0.000 0.267 35 E C -0.687 175.931 176.600 0.029 0.000 0.884 35 E CA -0.716 55.695 56.400 0.018 0.000 0.764 35 E CB 2.044 31.749 29.700 0.009 0.000 1.169 35 E HN 0.829 nan 8.360 nan 0.000 0.413 36 L N 1.040 122.284 121.223 0.035 0.000 3.025 36 L HA 0.626 4.966 4.340 -0.000 0.000 0.307 36 L C -0.481 176.427 176.870 0.063 0.000 1.303 36 L CA -0.923 53.947 54.840 0.050 0.000 0.817 36 L CB 0.512 42.596 42.059 0.041 0.000 1.227 36 L HN 0.178 nan 8.230 nan 0.000 0.571 37 R N 1.766 122.303 120.500 0.061 0.000 2.490 37 R HA 0.411 4.751 4.340 -0.000 0.000 0.278 37 R C 0.160 176.529 176.300 0.115 0.000 1.069 37 R CA -0.169 55.974 56.100 0.072 0.000 1.080 37 R CB 0.911 31.240 30.300 0.049 0.000 1.030 37 R HN 0.298 nan 8.270 nan 0.000 0.491 38 K N 1.139 121.623 120.400 0.140 0.000 2.118 38 K HA 0.167 4.487 4.320 -0.000 0.000 0.240 38 K C -0.759 175.973 176.600 0.221 0.000 1.035 38 K CA -0.063 56.341 56.287 0.194 0.000 0.899 38 K CB 0.464 33.085 32.500 0.202 0.000 1.085 38 K HN 0.436 nan 8.250 nan 0.000 0.498 39 Y N -1.134 119.136 120.300 -0.049 0.000 2.660 39 Y HA 0.314 4.864 4.550 -0.000 0.000 0.244 39 Y C -1.662 173.965 175.900 -0.454 0.000 1.945 39 Y CA -0.980 57.000 58.100 -0.199 0.000 1.013 39 Y CB 1.161 39.456 38.460 -0.275 0.000 3.225 39 Y HN 0.604 nan 8.280 nan 0.000 0.316 40 C N 4.055 123.152 119.300 -0.340 0.000 3.146 40 C HA 0.579 5.039 4.460 -0.000 0.000 0.382 40 C C -2.940 172.043 174.990 -0.012 0.000 1.060 40 C CA -1.004 57.803 59.018 -0.351 0.000 1.304 40 C CB -0.627 26.817 27.740 -0.494 0.000 1.699 40 C HN 0.491 nan 8.230 nan 0.000 0.532 41 P HA 0.217 nan 4.420 nan 0.000 0.275 41 P C 0.621 178.115 177.300 0.322 0.000 1.266 41 P CA -0.234 63.005 63.100 0.231 0.000 0.793 41 P CB 0.640 32.463 31.700 0.204 0.000 1.074 42 W N -0.192 121.132 121.300 0.040 0.000 2.519 42 W HA -0.009 4.651 4.660 -0.000 0.000 0.313 42 W C 0.132 176.664 176.519 0.021 0.000 1.156 42 W CA -0.001 57.359 57.345 0.026 0.000 1.394 42 W CB -0.147 29.329 29.460 0.027 0.000 1.154 42 W HN 0.091 nan 8.180 nan 0.000 0.498 43 C N 2.889 122.283 119.300 0.157 0.000 2.634 43 C HA 0.176 4.636 4.460 -0.000 0.000 0.418 43 C C 0.766 175.773 174.990 0.029 0.000 1.373 43 C CA 0.010 59.031 59.018 0.005 0.000 1.756 43 C CB -0.775 26.976 27.740 0.018 0.000 2.589 43 C HN 0.457 nan 8.230 nan 0.000 0.602 44 R N 1.458 121.949 120.500 -0.015 0.000 3.724 44 R HA -0.166 4.174 4.340 -0.000 0.000 0.526 44 R C -0.711 175.627 176.300 0.063 0.000 0.241 44 R CA 1.033 57.141 56.100 0.014 0.000 1.638 44 R CB -0.303 30.012 30.300 0.024 0.000 0.980 44 R HN 0.763 nan 8.270 nan 0.000 0.575 45 K N 0.753 121.209 120.400 0.093 0.000 2.561 45 K HA 0.286 4.606 4.320 -0.000 0.000 0.254 45 K C -1.420 175.313 176.600 0.222 0.000 0.942 45 K CA -0.608 55.771 56.287 0.154 0.000 0.818 45 K CB 1.797 34.396 32.500 0.164 0.000 1.306 45 K HN 0.731 nan 8.250 nan 0.000 0.435 46 H N 0.468 119.590 119.070 0.087 0.000 3.750 46 H HA -0.124 4.432 4.556 -0.000 0.000 0.291 46 H C -0.779 174.598 175.328 0.081 0.000 0.758 46 H CA 1.623 57.725 56.048 0.089 0.000 0.856 46 H CB -0.355 29.441 29.762 0.057 0.000 1.390 46 H HN 0.806 nan 8.280 nan 0.000 0.319 47 T N -0.802 113.844 114.554 0.153 0.000 2.982 47 T HA 0.477 4.827 4.350 -0.000 0.000 0.321 47 T C 0.429 175.165 174.700 0.061 0.000 1.229 47 T CA -0.564 61.582 62.100 0.077 0.000 1.044 47 T CB 2.012 70.877 68.868 -0.004 0.000 1.184 47 T HN 0.578 nan 8.240 nan 0.000 0.477 48 V N 0.276 120.208 119.914 0.030 0.000 2.788 48 V HA 0.367 4.487 4.120 -0.000 0.000 0.307 48 V C -0.459 175.602 176.094 -0.056 0.000 1.069 48 V CA 0.040 62.364 62.300 0.041 0.000 1.173 48 V CB -0.621 31.217 31.823 0.025 0.000 0.925 48 V HN 1.018 nan 8.190 nan 0.000 0.492 49 H N 3.918 123.002 119.070 0.023 0.000 2.587 49 H HA 0.644 5.200 4.556 -0.000 0.000 0.325 49 H C 0.088 175.413 175.328 -0.005 0.000 1.012 49 H CA -0.576 55.472 56.048 -0.001 0.000 1.213 49 H CB 1.010 30.761 29.762 -0.020 0.000 1.431 49 H HN 0.650 nan 8.280 nan 0.000 0.492 50 R N 1.697 122.236 120.500 0.065 0.000 2.607 50 R HA 0.167 4.507 4.340 -0.000 0.000 0.261 50 R C 1.087 177.424 176.300 0.061 0.000 1.051 50 R CA -0.474 55.655 56.100 0.049 0.000 1.110 50 R CB 1.122 31.431 30.300 0.016 0.000 1.158 50 R HN 0.788 nan 8.270 nan 0.000 0.543 51 E N 0.572 120.798 120.200 0.042 0.000 2.029 51 E HA -0.016 4.334 4.350 -0.000 0.000 0.217 51 E C -0.114 176.515 176.600 0.048 0.000 0.903 51 E CA 0.655 57.078 56.400 0.039 0.000 1.062 51 E CB -0.029 29.686 29.700 0.024 0.000 0.908 51 E HN 0.193 nan 8.360 nan 0.000 0.569 52 V N 0.000 119.937 119.914 0.038 0.000 0.000 52 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 52 V CA 0.000 62.326 62.300 0.043 0.000 0.000 52 V CB 0.000 31.847 31.823 0.040 0.000 0.000 52 V HN 0.000 nan 8.190 nan 0.000 0.000