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 2wrl_1_6 DATA FIRST_RESID 5 DATA SEQUENCE VRIKLLLECT ECKRRNYATE KNKRNTPNKL ELRKYCPWCR KHTVHREVKI 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.092 176.094 -0.004 0.000 1.182 5 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 5 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 6 R N 0.894 121.392 120.500 -0.003 0.000 2.543 6 R HA 0.810 5.150 4.340 0.000 0.000 0.268 6 R C 0.359 176.658 176.300 -0.002 0.000 1.067 6 R CA -0.285 55.813 56.100 -0.003 0.000 1.142 6 R CB 0.081 30.380 30.300 -0.003 0.000 1.110 6 R HN 0.661 nan 8.270 nan 0.000 0.549 7 I N -1.328 119.241 120.570 -0.002 0.000 5.449 7 I HA -0.346 3.824 4.170 0.000 0.000 0.151 7 I C 1.023 177.139 176.117 -0.002 0.000 1.812 7 I CA 1.540 62.840 61.300 -0.001 0.000 1.955 7 I CB -1.218 36.781 38.000 -0.001 0.000 3.341 7 I HN 0.646 nan 8.210 nan 0.000 0.175 8 K N 1.112 121.511 120.400 -0.002 0.000 2.474 8 K HA 0.394 4.714 4.320 0.000 0.000 0.204 8 K C 0.250 176.848 176.600 -0.004 0.000 1.220 8 K CA 0.227 56.512 56.287 -0.003 0.000 0.966 8 K CB 0.325 32.823 32.500 -0.004 0.000 1.049 8 K HN 0.248 nan 8.250 nan 0.000 0.554 9 L N 2.678 123.899 121.223 -0.004 0.000 4.621 9 L HA -0.174 4.166 4.340 0.000 0.000 0.575 9 L C -0.220 176.647 176.870 -0.006 0.000 1.088 9 L CA 0.995 55.833 54.840 -0.004 0.000 0.473 9 L CB -1.870 40.188 42.059 -0.002 0.000 0.425 9 L HN 0.221 nan 8.230 nan 0.000 1.149 10 L N 2.795 124.013 121.223 -0.007 0.000 2.439 10 L HA 0.825 5.165 4.340 0.000 0.000 0.261 10 L C 0.303 177.169 176.870 -0.007 0.000 1.153 10 L CA -1.010 53.824 54.840 -0.010 0.000 0.808 10 L CB 1.153 43.204 42.059 -0.013 0.000 1.126 10 L HN 0.903 nan 8.230 nan 0.000 0.460 11 L N -0.296 120.923 121.223 -0.006 0.000 2.801 11 L HA 0.691 5.031 4.340 0.000 0.000 0.264 11 L C -1.267 175.611 176.870 0.013 0.000 1.086 11 L CA -0.762 54.081 54.840 0.005 0.000 0.920 11 L CB 1.470 43.535 42.059 0.010 0.000 1.529 11 L HN 0.845 nan 8.230 nan 0.000 0.399 12 E N -0.142 120.089 120.200 0.051 0.000 2.343 12 E HA 0.718 5.068 4.350 0.000 0.000 0.270 12 E C -1.333 175.356 176.600 0.150 0.000 0.895 12 E CA -0.589 55.874 56.400 0.106 0.000 0.767 12 E CB 2.264 32.055 29.700 0.152 0.000 1.248 12 E HN 0.680 nan 8.360 nan 0.000 0.440 13 C N 0.939 120.332 119.300 0.154 0.000 2.391 13 C HA 0.767 5.227 4.460 0.000 0.000 0.339 13 C C 0.004 175.124 174.990 0.216 0.000 1.205 13 C CA -0.512 58.589 59.018 0.138 0.000 1.937 13 C CB 1.273 29.014 27.740 0.001 0.000 2.341 13 C HN 0.697 nan 8.230 nan 0.000 0.516 14 T N 1.771 116.370 114.554 0.076 0.000 2.881 14 T HA 0.281 4.631 4.350 0.000 0.000 0.291 14 T C -0.531 173.863 174.700 -0.511 0.000 0.990 14 T CA -0.260 61.702 62.100 -0.230 0.000 0.976 14 T CB 0.729 69.318 68.868 -0.465 0.000 0.970 14 T HN 0.878 nan 8.240 nan 0.000 0.438 15 E N 4.231 123.851 120.200 -0.967 0.000 2.413 15 E HA 0.102 4.452 4.350 0.000 0.000 0.263 15 E C 0.301 176.642 176.600 -0.431 0.000 1.015 15 E CA -0.416 55.343 56.400 -1.068 0.000 0.916 15 E CB 0.401 29.746 29.700 -0.592 0.000 0.947 15 E HN 0.763 nan 8.360 nan 0.000 0.440 16 C N 2.989 122.125 119.300 -0.274 0.000 2.978 16 C HA -0.015 4.445 4.460 0.000 0.000 0.253 16 C C 0.547 175.456 174.990 -0.135 0.000 1.533 16 C CA 0.278 59.201 59.018 -0.158 0.000 1.858 16 C CB -0.715 26.970 27.740 -0.093 0.000 2.015 16 C HN 1.040 nan 8.230 nan 0.000 0.643 17 K N -0.552 119.796 120.400 -0.087 0.000 3.096 17 K HA -0.172 4.148 4.320 0.000 0.000 0.266 17 K C 0.189 176.737 176.600 -0.086 0.000 1.043 17 K CA 0.891 57.138 56.287 -0.068 0.000 0.758 17 K CB -1.575 30.891 32.500 -0.057 0.000 1.260 17 K HN 0.679 nan 8.250 nan 0.000 0.481 18 R N -0.430 120.009 120.500 -0.100 0.000 2.921 18 R HA -0.348 3.992 4.340 0.000 0.000 0.693 18 R C 1.093 177.296 176.300 -0.161 0.000 0.609 18 R CA 1.954 57.982 56.100 -0.121 0.000 2.069 18 R CB 0.012 30.268 30.300 -0.073 0.000 0.660 18 R HN 0.460 nan 8.270 nan 0.000 0.657 19 R N -0.471 119.912 120.500 -0.195 0.000 3.738 19 R HA -0.384 3.956 4.340 0.000 0.000 0.392 19 R C -0.249 175.741 176.300 -0.517 0.000 0.449 19 R CA 2.401 58.344 56.100 -0.261 0.000 0.983 19 R CB -1.777 28.506 30.300 -0.028 0.000 0.754 19 R HN 0.955 nan 8.270 nan 0.000 0.469 20 N N 0.869 119.458 118.700 -0.185 0.000 1.456 20 N HA -0.229 4.511 4.740 0.000 0.000 0.403 20 N C -0.446 174.958 175.510 -0.177 0.000 1.161 20 N CA 1.820 54.831 53.050 -0.064 0.000 0.753 20 N CB -0.176 38.293 38.487 -0.031 0.000 0.949 20 N HN 0.327 nan 8.380 nan 0.000 0.554 21 Y N -0.353 120.011 120.300 0.106 0.000 2.753 21 Y HA 0.690 5.240 4.550 0.000 0.000 0.324 21 Y C 0.904 176.900 175.900 0.159 0.000 1.147 21 Y CA -0.295 57.882 58.100 0.129 0.000 1.173 21 Y CB 1.288 39.791 38.460 0.071 0.000 1.361 21 Y HN 0.540 nan 8.280 nan 0.000 0.545 22 A N -0.810 122.198 122.820 0.312 0.000 1.519 22 A HA 0.363 4.683 4.320 0.000 0.000 0.210 22 A C 0.286 177.903 177.584 0.055 0.000 1.889 22 A CA 0.547 52.672 52.037 0.146 0.000 1.478 22 A CB -0.685 18.343 19.000 0.048 0.000 1.432 22 A HN 1.390 nan 8.150 nan 0.000 0.340 23 T N -0.173 114.401 114.554 0.035 0.000 0.547 23 T HA -0.053 4.297 4.350 0.000 0.000 0.773 23 T C -0.350 174.319 174.700 -0.052 0.000 0.992 23 T CA 1.348 63.445 62.100 -0.005 0.000 4.073 23 T CB -0.930 67.942 68.868 0.006 0.000 2.301 23 T HN 0.818 nan 8.240 nan 0.000 0.397 24 E N 2.846 123.011 120.200 -0.058 0.000 4.039 24 E HA 0.623 4.973 4.350 0.000 0.000 0.144 24 E C -0.266 176.314 176.600 -0.034 0.000 1.036 24 E CA -0.899 55.467 56.400 -0.057 0.000 0.882 24 E CB 0.865 30.509 29.700 -0.093 0.000 1.874 24 E HN 0.869 nan 8.360 nan 0.000 0.392 25 K N 0.631 121.013 120.400 -0.031 0.000 2.546 25 K HA 0.331 4.651 4.320 0.000 0.000 0.264 25 K C -0.762 175.828 176.600 -0.016 0.000 0.937 25 K CA -0.412 55.864 56.287 -0.019 0.000 0.833 25 K CB 1.869 34.360 32.500 -0.015 0.000 1.378 25 K HN 0.302 nan 8.250 nan 0.000 0.432 26 N N 1.349 120.042 118.700 -0.011 0.000 2.996 26 N HA 0.312 5.052 4.740 0.000 0.000 0.312 26 N C -0.284 175.223 175.510 -0.005 0.000 1.362 26 N CA -0.426 52.619 53.050 -0.008 0.000 0.714 26 N CB 0.301 38.785 38.487 -0.004 0.000 1.171 26 N HN 0.459 nan 8.380 nan 0.000 0.478 27 K N 0.265 120.664 120.400 -0.003 0.000 3.148 27 K HA 0.088 4.408 4.320 0.000 0.000 0.107 27 K C 0.215 176.815 176.600 -0.001 0.000 0.961 27 K CA -0.016 56.270 56.287 -0.002 0.000 1.018 27 K CB -0.421 32.078 32.500 -0.002 0.000 0.730 27 K HN 0.587 nan 8.250 nan 0.000 0.340 28 R N 0.217 120.717 120.500 -0.000 0.000 3.440 28 R HA -0.414 3.926 4.340 0.000 0.000 0.591 28 R C 1.445 177.745 176.300 0.001 0.000 0.249 28 R CA 2.869 58.969 56.100 0.001 0.000 1.105 28 R CB -1.852 28.449 30.300 0.001 0.000 0.666 28 R HN 0.508 nan 8.270 nan 0.000 0.426 29 N N 0.756 119.457 118.700 0.001 0.000 2.036 29 N HA -0.147 4.593 4.740 0.000 0.000 0.195 29 N C 0.736 176.246 175.510 0.001 0.000 1.037 29 N CA 2.106 55.156 53.050 0.001 0.000 0.855 29 N CB -0.570 37.917 38.487 0.001 0.000 1.033 29 N HN 0.382 nan 8.380 nan 0.000 0.423 30 T N 1.317 115.872 114.554 0.001 0.000 2.856 30 T HA 0.038 4.388 4.350 0.000 0.000 0.329 30 T C -2.424 172.276 174.700 0.001 0.000 1.094 30 T CA -0.950 61.151 62.100 0.001 0.000 1.112 30 T CB 0.143 69.011 68.868 0.000 0.000 1.009 30 T HN 0.132 nan 8.240 nan 0.000 0.550 31 P HA -0.068 nan 4.420 nan 0.000 0.113 31 P C -0.957 176.344 177.300 0.002 0.000 0.708 31 P CA 0.825 63.926 63.100 0.002 0.000 1.193 31 P CB -0.355 31.346 31.700 0.002 0.000 1.567 32 N N 1.851 120.552 118.700 0.002 0.000 2.616 32 N HA 0.093 4.833 4.740 0.000 0.000 0.281 32 N C 0.024 175.536 175.510 0.003 0.000 1.145 32 N CA -0.591 52.460 53.050 0.002 0.000 0.919 32 N CB 1.879 40.367 38.487 0.001 0.000 1.509 32 N HN 0.132 nan 8.380 nan 0.000 0.537 33 K N 2.016 122.418 120.400 0.003 0.000 3.860 33 K HA 0.462 4.782 4.320 0.000 0.000 0.165 33 K C -0.365 176.238 176.600 0.005 0.000 1.146 33 K CA -0.077 56.212 56.287 0.004 0.000 1.673 33 K CB 0.459 32.961 32.500 0.004 0.000 2.306 33 K HN 0.327 nan 8.250 nan 0.000 0.504 34 L N 1.598 122.825 121.223 0.006 0.000 2.334 34 L HA 0.316 4.656 4.340 0.000 0.000 0.273 34 L C -0.619 176.256 176.870 0.008 0.000 1.013 34 L CA -0.870 53.975 54.840 0.008 0.000 0.816 34 L CB 1.852 43.916 42.059 0.008 0.000 1.278 34 L HN 0.486 nan 8.230 nan 0.000 0.431 35 E N 2.100 122.305 120.200 0.008 0.000 2.373 35 E HA 0.529 4.879 4.350 0.000 0.000 0.263 35 E C -1.347 175.262 176.600 0.015 0.000 1.073 35 E CA -0.062 56.342 56.400 0.007 0.000 0.894 35 E CB 1.107 30.807 29.700 0.000 0.000 1.008 35 E HN 0.333 nan 8.360 nan 0.000 0.420 36 L N 3.696 124.930 121.223 0.019 0.000 3.138 36 L HA 0.297 4.637 4.340 0.000 0.000 0.248 36 L C -1.858 175.038 176.870 0.043 0.000 0.954 36 L CA 0.044 54.906 54.840 0.036 0.000 1.147 36 L CB 0.408 42.484 42.059 0.029 0.000 1.648 36 L HN 0.740 nan 8.230 nan 0.000 0.567 37 R N 2.967 123.506 120.500 0.066 0.000 2.535 37 R HA 0.504 4.844 4.340 0.000 0.000 0.274 37 R C -0.991 175.405 176.300 0.160 0.000 1.090 37 R CA -1.104 55.046 56.100 0.083 0.000 0.930 37 R CB 1.624 31.960 30.300 0.059 0.000 1.223 37 R HN 0.366 nan 8.270 nan 0.000 0.441 38 K N 2.092 122.573 120.400 0.135 0.000 2.543 38 K HA -0.082 4.239 4.320 0.000 0.000 0.279 38 K C -1.385 175.357 176.600 0.237 0.000 1.001 38 K CA 1.029 57.399 56.287 0.138 0.000 1.088 38 K CB 0.251 32.748 32.500 -0.005 0.000 0.863 38 K HN 0.559 nan 8.250 nan 0.000 0.488 39 Y N 1.771 122.130 120.300 0.097 0.000 2.592 39 Y HA 0.244 4.794 4.550 0.000 0.000 0.334 39 Y C -1.029 175.108 175.900 0.395 0.000 1.136 39 Y CA -1.064 57.070 58.100 0.057 0.000 1.042 39 Y CB 1.419 39.571 38.460 -0.513 0.000 1.325 39 Y HN 0.697 nan 8.280 nan 0.000 0.457 40 C N 7.208 126.641 119.300 0.221 0.000 2.307 40 C HA 0.771 5.231 4.460 0.000 0.000 0.340 40 C C -2.702 172.388 174.990 0.167 0.000 1.275 40 C CA -1.573 57.460 59.018 0.024 0.000 1.811 40 C CB -0.064 27.317 27.740 -0.599 0.000 2.372 40 C HN 0.514 nan 8.230 nan 0.000 0.531 41 P HA 0.177 nan 4.420 nan 0.000 0.307 41 P C 0.842 178.317 177.300 0.293 0.000 1.412 41 P CA -0.603 62.682 63.100 0.309 0.000 0.985 41 P CB 1.003 32.900 31.700 0.329 0.000 1.098 42 W N 3.439 124.770 121.300 0.052 0.000 2.288 42 W HA -0.282 4.378 4.660 0.000 0.000 0.346 42 W C 0.072 176.598 176.519 0.011 0.000 1.402 42 W CA 1.057 58.415 57.345 0.021 0.000 1.311 42 W CB -0.691 28.787 29.460 0.031 0.000 1.100 42 W HN 0.224 nan 8.180 nan 0.000 0.468 43 C N 3.231 122.622 119.300 0.151 0.000 2.625 43 C HA 0.197 4.657 4.460 0.000 0.000 0.398 43 C C 0.543 175.509 174.990 -0.039 0.000 1.405 43 C CA 0.677 59.676 59.018 -0.031 0.000 1.398 43 C CB -2.487 25.272 27.740 0.032 0.000 2.318 43 C HN 0.493 nan 8.230 nan 0.000 0.623 44 R N 1.287 121.715 120.500 -0.120 0.000 4.168 44 R HA -0.101 4.239 4.340 0.000 0.000 0.173 44 R C 0.175 176.430 176.300 -0.075 0.000 0.241 44 R CA 0.483 56.531 56.100 -0.086 0.000 0.706 44 R CB -0.784 29.495 30.300 -0.036 0.000 1.073 44 R HN 0.618 nan 8.270 nan 0.000 0.523 45 K N -0.112 120.265 120.400 -0.038 0.000 2.989 45 K HA 0.425 4.745 4.320 0.000 0.000 0.260 45 K C -0.285 176.289 176.600 -0.043 0.000 0.982 45 K CA -0.881 55.373 56.287 -0.056 0.000 1.553 45 K CB 0.125 32.616 32.500 -0.014 0.000 3.152 45 K HN 0.310 nan 8.250 nan 0.000 0.970 46 H N 0.255 119.349 119.070 0.039 0.000 2.481 46 H HA 0.199 4.755 4.556 0.000 0.000 0.339 46 H C 0.068 175.446 175.328 0.083 0.000 1.131 46 H CA 0.422 56.505 56.048 0.057 0.000 1.301 46 H CB 2.013 31.787 29.762 0.019 0.000 1.476 46 H HN 0.510 nan 8.280 nan 0.000 0.529 47 T N 0.817 115.564 114.554 0.322 0.000 1.730 47 T HA 0.327 4.677 4.350 0.000 0.000 0.172 47 T C 0.832 175.671 174.700 0.231 0.000 0.692 47 T CA 1.107 63.334 62.100 0.212 0.000 1.059 47 T CB -0.193 68.752 68.868 0.127 0.000 3.166 47 T HN 0.372 nan 8.240 nan 0.000 0.409 48 V N -1.999 118.069 119.914 0.258 0.000 4.178 48 V HA 0.563 4.683 4.120 0.000 0.000 0.173 48 V C -0.294 176.032 176.094 0.387 0.000 1.265 48 V CA 0.626 63.071 62.300 0.241 0.000 1.269 48 V CB -1.003 30.873 31.823 0.089 0.000 1.466 48 V HN 1.051 nan 8.190 nan 0.000 0.573 49 H N 1.951 121.047 119.070 0.043 0.000 4.744 49 H HA 0.123 4.679 4.556 0.000 0.000 0.269 49 H C -0.085 175.239 175.328 -0.007 0.000 0.559 49 H CA 0.670 56.725 56.048 0.010 0.000 0.714 49 H CB -0.368 29.407 29.762 0.021 0.000 0.942 49 H HN 1.041 nan 8.280 nan 0.000 0.311 50 R N 1.195 121.747 120.500 0.087 0.000 2.817 50 R HA 0.641 4.981 4.340 0.000 0.000 0.268 50 R C -0.436 175.887 176.300 0.039 0.000 1.027 50 R CA -1.125 55.001 56.100 0.043 0.000 0.928 50 R CB 2.109 32.416 30.300 0.013 0.000 1.228 50 R HN 0.639 nan 8.270 nan 0.000 0.469 51 E N 0.517 120.733 120.200 0.027 0.000 2.435 51 E HA 0.357 4.707 4.350 0.000 0.000 0.254 51 E C -1.022 175.606 176.600 0.046 0.000 1.289 51 E CA -0.497 55.922 56.400 0.031 0.000 0.983 51 E CB 0.971 30.682 29.700 0.019 0.000 1.010 51 E HN 0.339 nan 8.360 nan 0.000 0.509 52 V N 1.031 120.981 119.914 0.061 0.000 2.731 52 V HA 0.062 4.182 4.120 0.000 0.000 0.275 52 V C -0.580 175.571 176.094 0.094 0.000 1.859 52 V CA 0.114 62.460 62.300 0.078 0.000 0.858 52 V CB 1.292 33.172 31.823 0.096 0.000 1.365 52 V HN 1.042 nan 8.190 nan 0.000 0.394 53 K N 1.886 122.333 120.400 0.079 0.000 1.939 53 K HA -0.256 4.064 4.320 0.000 0.000 0.165 53 K C 0.216 176.834 176.600 0.030 0.000 1.508 53 K CA 2.366 58.688 56.287 0.059 0.000 0.525 53 K CB -1.411 31.133 32.500 0.074 0.000 0.615 53 K HN 2.032 nan 8.250 nan 0.000 0.888 54 I N 0.000 120.576 120.570 0.010 0.000 0.000 54 I HA 0.000 4.170 4.170 0.000 0.000 0.000 54 I CA 0.000 61.297 61.300 -0.004 0.000 0.000 54 I CB 0.000 37.986 38.000 -0.023 0.000 0.000 54 I HN 0.000 nan 8.210 nan 0.000 0.000