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 3im3_1_A DATA FIRST_RESID 12 DATA SEQUENCE SLRECELYVQ KHNIQALLKD SIVQLCTARP ERPMAFLREY FEKLEKEEAK 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.604 174.600 0.006 0.000 1.055 12 S CA 0.000 58.201 58.200 0.002 0.000 1.107 12 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 13 L N 2.311 123.540 121.223 0.009 0.000 2.056 13 L HA 0.094 4.433 4.340 -0.002 0.000 0.207 13 L C 2.674 179.557 176.870 0.023 0.000 1.078 13 L CA 1.678 56.526 54.840 0.014 0.000 0.749 13 L CB -0.394 41.672 42.059 0.012 0.000 0.901 13 L HN 0.364 nan 8.230 nan 0.000 0.433 14 R N 0.450 120.963 120.500 0.022 0.000 2.096 14 R HA -0.231 4.108 4.340 -0.002 0.000 0.235 14 R C 2.075 178.398 176.300 0.038 0.000 1.127 14 R CA 1.767 57.883 56.100 0.027 0.000 0.968 14 R CB -0.134 30.178 30.300 0.021 0.000 0.861 14 R HN 0.377 nan 8.270 nan 0.000 0.440 15 E N -0.038 120.183 120.200 0.036 0.000 2.038 15 E HA -0.234 4.115 4.350 -0.002 0.000 0.195 15 E C 1.962 178.608 176.600 0.077 0.000 1.000 15 E CA 2.023 58.452 56.400 0.049 0.000 0.803 15 E CB -0.079 29.636 29.700 0.026 0.000 0.750 15 E HN 0.473 nan 8.360 nan 0.000 0.448 16 C N 0.614 119.946 119.300 0.054 0.000 2.432 16 C HA -0.102 4.357 4.460 -0.002 0.000 0.277 16 C C 2.592 177.653 174.990 0.119 0.000 1.249 16 C CA 0.900 59.961 59.018 0.072 0.000 1.725 16 C CB -1.022 26.737 27.740 0.033 0.000 2.028 16 C HN 0.596 nan 8.230 nan 0.000 0.477 17 E N 0.659 120.907 120.200 0.080 0.000 2.070 17 E HA -0.222 4.127 4.350 -0.002 0.000 0.197 17 E C 2.028 178.677 176.600 0.081 0.000 1.004 17 E CA 1.284 57.727 56.400 0.072 0.000 0.805 17 E CB -0.173 29.555 29.700 0.046 0.000 0.744 17 E HN 0.615 nan 8.360 nan 0.000 0.451 18 L N -0.277 120.994 121.223 0.081 0.000 2.046 18 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 18 L C 2.528 179.448 176.870 0.084 0.000 1.077 18 L CA 1.363 56.241 54.840 0.064 0.000 0.747 18 L CB -0.572 41.521 42.059 0.057 0.000 0.896 18 L HN 0.286 nan 8.230 nan 0.000 0.432 19 Y N 0.202 120.522 120.300 0.033 0.000 2.145 19 Y HA -0.229 4.323 4.550 0.003 0.000 0.286 19 Y C 2.446 178.414 175.900 0.114 0.000 1.145 19 Y CA 1.587 59.737 58.100 0.083 0.000 1.148 19 Y CB -0.145 38.377 38.460 0.104 0.000 0.981 19 Y HN -0.180 nan 8.280 nan 0.000 0.507 20 V N 0.776 120.841 119.914 0.253 0.000 2.343 20 V HA -0.356 3.763 4.120 -0.002 0.000 0.247 20 V C 2.389 178.515 176.094 0.053 0.000 1.051 20 V CA 2.368 64.767 62.300 0.165 0.000 1.036 20 V CB -0.757 31.156 31.823 0.149 0.000 0.654 20 V HN 0.522 nan 8.190 nan 0.000 0.451 21 Q N 0.215 120.029 119.800 0.023 0.000 2.046 21 Q HA -0.271 4.068 4.340 -0.002 0.000 0.200 21 Q C 2.412 178.360 176.000 -0.088 0.000 0.975 21 Q CA 2.098 57.892 55.803 -0.016 0.000 0.836 21 Q CB -0.186 28.546 28.738 -0.009 0.000 0.896 21 Q HN 0.621 nan 8.270 nan 0.000 0.428 22 K N -0.660 119.632 120.400 -0.180 0.000 2.063 22 K HA -0.184 4.136 4.320 -0.002 0.000 0.208 22 K C 1.048 177.369 176.600 -0.465 0.000 1.048 22 K CA 1.467 57.538 56.287 -0.360 0.000 0.928 22 K CB -0.028 32.151 32.500 -0.535 0.000 0.713 22 K HN 0.417 nan 8.250 nan 0.000 0.442 23 H N -0.349 118.594 119.070 -0.212 0.000 2.505 23 H HA 0.065 4.622 4.556 0.002 0.000 0.289 23 H C 0.120 175.410 175.328 -0.064 0.000 1.052 23 H CA 0.099 56.041 56.048 -0.176 0.000 1.156 23 H CB 0.244 29.828 29.762 -0.298 0.000 1.507 23 H HN 0.315 nan 8.280 nan 0.000 0.548 24 N N 0.966 119.682 118.700 0.026 0.000 2.714 24 N HA -0.178 4.561 4.740 -0.002 0.000 0.250 24 N C 1.031 176.599 175.510 0.097 0.000 1.117 24 N CA 0.320 53.400 53.050 0.051 0.000 0.719 24 N CB -1.177 37.339 38.487 0.048 0.000 1.081 24 N HN 0.257 nan 8.380 nan 0.000 0.557 25 I N 0.007 120.644 120.570 0.110 0.000 2.226 25 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 25 I C 2.316 178.512 176.117 0.132 0.000 1.100 25 I CA 1.554 62.939 61.300 0.141 0.000 1.374 25 I CB -1.013 37.074 38.000 0.144 0.000 1.057 25 I HN 0.533 nan 8.210 nan 0.000 0.413 26 Q N 0.920 120.779 119.800 0.099 0.000 2.020 26 Q HA -0.184 4.155 4.340 -0.002 0.000 0.202 26 Q C 2.367 178.418 176.000 0.086 0.000 0.982 26 Q CA 2.396 58.250 55.803 0.084 0.000 0.838 26 Q CB -0.056 28.719 28.738 0.062 0.000 0.899 26 Q HN 0.483 nan 8.270 nan 0.000 0.423 27 A N 0.387 123.255 122.820 0.081 0.000 1.933 27 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 27 A C 2.034 179.685 177.584 0.112 0.000 1.175 27 A CA 1.205 53.289 52.037 0.080 0.000 0.628 27 A CB -0.673 18.366 19.000 0.064 0.000 0.814 27 A HN 0.457 nan 8.150 nan 0.000 0.444 28 L N -0.690 120.625 121.223 0.154 0.000 2.056 28 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 28 L C 2.514 179.515 176.870 0.219 0.000 1.078 28 L CA 0.908 55.888 54.840 0.233 0.000 0.749 28 L CB -0.478 41.766 42.059 0.309 0.000 0.901 28 L HN 0.372 nan 8.230 nan 0.000 0.433 29 L N -0.376 120.968 121.223 0.202 0.000 2.072 29 L HA -0.186 4.153 4.340 -0.002 0.000 0.205 29 L C 2.651 179.559 176.870 0.063 0.000 1.079 29 L CA 0.915 55.851 54.840 0.159 0.000 0.752 29 L CB -0.455 41.699 42.059 0.157 0.000 0.906 29 L HN 0.191 nan 8.230 nan 0.000 0.436 30 K N 0.822 121.261 120.400 0.064 0.000 2.020 30 K HA -0.223 4.096 4.320 -0.002 0.000 0.212 30 K C 1.637 178.246 176.600 0.015 0.000 1.050 30 K CA 1.956 58.265 56.287 0.036 0.000 0.929 30 K CB -0.215 32.311 32.500 0.043 0.000 0.714 30 K HN 0.144 nan 8.250 nan 0.000 0.443 31 D N -0.467 119.953 120.400 0.033 0.000 2.144 31 D HA -0.135 4.504 4.640 -0.002 0.000 0.199 31 D C 1.952 178.205 176.300 -0.078 0.000 0.984 31 D CA 1.616 55.635 54.000 0.032 0.000 0.834 31 D CB -0.381 40.495 40.800 0.128 0.000 0.955 31 D HN 0.429 nan 8.370 nan 0.000 0.465 32 S N 0.107 115.651 115.700 -0.260 0.000 2.383 32 S HA -0.100 4.369 4.470 -0.002 0.000 0.227 32 S C 2.205 176.709 174.600 -0.160 0.000 1.026 32 S CA 0.512 58.396 58.200 -0.526 0.000 0.981 32 S CB -0.570 62.147 63.200 -0.804 0.000 0.818 32 S HN 0.249 nan 8.310 nan 0.000 0.472 33 I N 1.357 121.874 120.570 -0.089 0.000 2.226 33 I HA -0.113 4.057 4.170 -0.002 0.000 0.245 33 I C 2.480 178.556 176.117 -0.069 0.000 1.100 33 I CA 0.985 62.252 61.300 -0.054 0.000 1.374 33 I CB -0.444 37.543 38.000 -0.021 0.000 1.057 33 I HN 0.217 nan 8.210 nan 0.000 0.413 34 V N 0.384 120.267 119.914 -0.052 0.000 2.343 34 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 34 V C 2.407 178.457 176.094 -0.074 0.000 1.051 34 V CA 1.812 64.084 62.300 -0.046 0.000 1.036 34 V CB -0.680 31.133 31.823 -0.016 0.000 0.654 34 V HN 0.477 nan 8.190 nan 0.000 0.451 35 Q N -0.704 119.048 119.800 -0.080 0.000 2.079 35 Q HA -0.132 4.208 4.340 -0.002 0.000 0.200 35 Q C 2.358 178.144 176.000 -0.356 0.000 0.974 35 Q CA 1.407 57.133 55.803 -0.128 0.000 0.840 35 Q CB -0.186 28.590 28.738 0.064 0.000 0.898 35 Q HN 0.543 nan 8.270 nan 0.000 0.430 36 L N -0.287 120.692 121.223 -0.406 0.000 1.989 36 L HA -0.280 4.059 4.340 -0.002 0.000 0.211 36 L C 2.524 179.237 176.870 -0.261 0.000 1.071 36 L CA 1.073 55.645 54.840 -0.448 0.000 0.749 36 L CB -0.391 41.518 42.059 -0.250 0.000 0.890 36 L HN 0.395 nan 8.230 nan 0.000 0.431 37 C N -1.158 118.044 119.300 -0.164 0.000 2.435 37 C HA -0.125 4.334 4.460 -0.002 0.000 0.279 37 C C 2.877 177.804 174.990 -0.105 0.000 1.321 37 C CA 1.204 60.157 59.018 -0.110 0.000 1.752 37 C CB -0.819 26.878 27.740 -0.072 0.000 1.959 37 C HN 0.546 nan 8.230 nan 0.000 0.500 38 T N 1.006 115.492 114.554 -0.113 0.000 2.737 38 T HA -0.068 4.281 4.350 -0.002 0.000 0.265 38 T C 2.071 176.711 174.700 -0.101 0.000 1.038 38 T CA 1.710 63.757 62.100 -0.088 0.000 1.144 38 T CB -0.297 68.529 68.868 -0.069 0.000 0.866 38 T HN 0.614 nan 8.240 nan 0.000 0.434 39 A N 0.638 123.365 122.820 -0.155 0.000 2.021 39 A HA 0.192 4.511 4.320 -0.002 0.000 0.216 39 A C 0.912 178.411 177.584 -0.142 0.000 1.163 39 A CA 0.143 52.089 52.037 -0.152 0.000 0.676 39 A CB -0.218 18.651 19.000 -0.219 0.000 0.818 39 A HN 0.508 nan 8.150 nan 0.000 0.453 40 R N -1.156 119.246 120.500 -0.164 0.000 3.059 40 R HA -0.116 4.223 4.340 -0.002 0.000 0.251 40 R C -2.473 173.757 176.300 -0.117 0.000 0.886 40 R CA 0.247 56.271 56.100 -0.127 0.000 0.634 40 R CB -2.089 28.163 30.300 -0.080 0.000 1.282 40 R HN 0.360 nan 8.270 nan 0.000 0.487 41 P HA -0.056 nan 4.420 nan 0.000 0.265 41 P C 0.513 177.788 177.300 -0.041 0.000 1.193 41 P CA 0.186 63.228 63.100 -0.096 0.000 0.765 41 P CB 0.581 32.213 31.700 -0.113 0.000 0.823 42 E N 1.867 122.058 120.200 -0.014 0.000 2.204 42 E HA -0.140 4.210 4.350 -0.002 0.000 0.194 42 E C 0.151 176.760 176.600 0.015 0.000 0.989 42 E CA 0.961 57.361 56.400 -0.000 0.000 0.824 42 E CB 0.017 29.721 29.700 0.006 0.000 0.756 42 E HN 0.387 nan 8.360 nan 0.000 0.477 43 R N 0.443 120.963 120.500 0.033 0.000 2.494 43 R HA 0.153 4.492 4.340 -0.002 0.000 0.284 43 R C -2.180 174.178 176.300 0.096 0.000 1.525 43 R CA -1.354 54.781 56.100 0.058 0.000 1.460 43 R CB 1.091 31.430 30.300 0.065 0.000 1.134 43 R HN -0.016 nan 8.270 nan 0.000 0.592 44 P HA -0.127 nan 4.420 nan 0.000 0.217 44 P C 1.197 178.603 177.300 0.177 0.000 1.151 44 P CA 1.112 64.279 63.100 0.111 0.000 0.828 44 P CB 0.242 31.972 31.700 0.051 0.000 0.788 45 M N -0.536 119.137 119.600 0.121 0.000 2.132 45 M HA -0.038 4.441 4.480 -0.002 0.000 0.263 45 M C 2.186 178.559 176.300 0.121 0.000 1.065 45 M CA 1.776 57.144 55.300 0.114 0.000 1.122 45 M CB -2.031 30.614 32.600 0.075 0.000 1.365 45 M HN -0.101 nan 8.290 nan 0.000 0.411 46 A N 0.111 122.999 122.820 0.113 0.000 1.908 46 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 46 A C 2.159 179.814 177.584 0.118 0.000 1.181 46 A CA 1.611 53.708 52.037 0.100 0.000 0.627 46 A CB -1.179 17.875 19.000 0.089 0.000 0.818 46 A HN 0.444 nan 8.150 nan 0.000 0.445 47 F N 0.647 120.623 119.950 0.043 0.000 2.069 47 F HA -0.191 4.334 4.527 -0.003 0.000 0.298 47 F C 1.909 177.752 175.800 0.071 0.000 1.113 47 F CA 2.007 60.032 58.000 0.043 0.000 1.214 47 F CB -0.365 38.642 39.000 0.012 0.000 0.978 47 F HN 0.150 nan 8.300 nan 0.000 0.474 48 L N 0.012 121.272 121.223 0.061 0.000 2.046 48 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 48 L C 2.802 179.755 176.870 0.138 0.000 1.077 48 L CA 1.314 56.180 54.840 0.044 0.000 0.747 48 L CB -0.793 41.409 42.059 0.237 0.000 0.896 48 L HN 0.126 nan 8.230 nan 0.000 0.432 49 R N 0.743 121.311 120.500 0.114 0.000 2.083 49 R HA -0.234 4.105 4.340 -0.002 0.000 0.237 49 R C 2.137 178.471 176.300 0.057 0.000 1.137 49 R CA 2.168 58.339 56.100 0.118 0.000 0.951 49 R CB -0.214 30.131 30.300 0.074 0.000 0.851 49 R HN 0.326 nan 8.270 nan 0.000 0.434 50 E N -0.471 119.705 120.200 -0.039 0.000 2.106 50 E HA -0.194 4.155 4.350 -0.002 0.000 0.192 50 E C 1.891 178.390 176.600 -0.169 0.000 0.984 50 E CA 1.184 57.531 56.400 -0.088 0.000 0.806 50 E CB -0.574 29.072 29.700 -0.090 0.000 0.750 50 E HN 0.421 nan 8.360 nan 0.000 0.458 51 Y N -0.290 119.724 120.300 -0.478 0.000 2.097 51 Y HA -0.230 4.317 4.550 -0.004 0.000 0.282 51 Y C 1.585 177.207 175.900 -0.463 0.000 1.152 51 Y CA 2.211 59.941 58.100 -0.616 0.000 1.136 51 Y CB -0.376 37.505 38.460 -0.965 0.000 0.975 51 Y HN 0.094 nan 8.280 nan 0.000 0.498 52 F N 0.344 120.292 119.950 -0.003 0.000 2.325 52 F HA -0.038 4.487 4.527 -0.004 0.000 0.299 52 F C 2.440 178.188 175.800 -0.085 0.000 1.090 52 F CA 1.418 59.395 58.000 -0.038 0.000 1.392 52 F CB -0.689 38.339 39.000 0.047 0.000 1.053 52 F HN 0.135 nan 8.300 nan 0.000 0.521 53 E N 0.515 120.756 120.200 0.067 0.000 2.118 53 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 53 E C 2.049 178.627 176.600 -0.037 0.000 0.992 53 E CA 1.165 57.575 56.400 0.016 0.000 0.804 53 E CB 0.128 29.829 29.700 0.001 0.000 0.741 53 E HN 0.012 nan 8.360 nan 0.000 0.458 54 K N 0.203 120.540 120.400 -0.105 0.000 2.148 54 K HA -0.083 4.236 4.320 -0.002 0.000 0.204 54 K C 2.138 178.666 176.600 -0.121 0.000 1.050 54 K CA 0.779 56.989 56.287 -0.128 0.000 0.942 54 K CB -0.242 32.147 32.500 -0.187 0.000 0.724 54 K HN 0.296 nan 8.250 nan 0.000 0.446 55 L N 0.574 121.715 121.223 -0.136 0.000 2.156 55 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 55 L C 2.508 179.372 176.870 -0.010 0.000 1.095 55 L CA 0.877 55.671 54.840 -0.077 0.000 0.770 55 L CB -0.306 41.720 42.059 -0.054 0.000 0.914 55 L HN 0.253 nan 8.230 nan 0.000 0.439 56 E N 0.859 121.068 120.200 0.015 0.000 2.110 56 E HA -0.282 4.067 4.350 -0.002 0.000 0.193 56 E C 2.173 178.771 176.600 -0.003 0.000 0.988 56 E CA 1.222 57.631 56.400 0.015 0.000 0.804 56 E CB 0.125 29.839 29.700 0.023 0.000 0.745 56 E HN 0.315 nan 8.360 nan 0.000 0.458 57 K N 0.093 120.484 120.400 -0.016 0.000 2.057 57 K HA -0.161 4.158 4.320 -0.002 0.000 0.207 57 K C 2.038 178.628 176.600 -0.018 0.000 1.049 57 K CA 1.420 57.696 56.287 -0.019 0.000 0.931 57 K CB 0.121 32.605 32.500 -0.028 0.000 0.714 57 K HN 0.088 nan 8.250 nan 0.000 0.440 58 E N 0.453 120.639 120.200 -0.023 0.000 2.106 58 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 58 E C 1.802 178.398 176.600 -0.007 0.000 0.984 58 E CA 0.877 57.265 56.400 -0.019 0.000 0.806 58 E CB -0.012 29.672 29.700 -0.027 0.000 0.750 58 E HN 0.446 nan 8.360 nan 0.000 0.458 59 E N 0.647 120.845 120.200 -0.002 0.000 2.085 59 E HA -0.148 4.201 4.350 -0.002 0.000 0.194 59 E C 1.688 178.290 176.600 0.004 0.000 0.994 59 E CA 1.161 57.565 56.400 0.005 0.000 0.801 59 E CB 0.030 29.734 29.700 0.006 0.000 0.743 59 E HN 0.160 nan 8.360 nan 0.000 0.453 60 A N 0.946 123.766 122.820 -0.000 0.000 2.218 60 A HA 0.035 4.354 4.320 -0.002 0.000 0.209 60 A C 1.204 178.787 177.584 -0.001 0.000 1.168 60 A CA -0.003 52.034 52.037 -0.000 0.000 0.804 60 A CB -0.186 18.813 19.000 -0.002 0.000 0.834 60 A HN 0.158 nan 8.150 nan 0.000 0.482 61 K N 0.000 120.398 120.400 -0.003 0.000 0.000 61 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 61 K CA 0.000 56.284 56.287 -0.005 0.000 0.000 61 K CB 0.000 32.496 32.500 -0.007 0.000 0.000 61 K HN 0.000 nan 8.250 nan 0.000 0.000