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 3ld0_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 V N 4.283 124.196 119.914 -0.002 0.000 2.515 2 V HA 0.017 4.137 4.120 0.000 0.000 0.250 2 V C 0.722 176.815 176.094 -0.003 0.000 1.058 2 V CA 1.380 63.677 62.300 -0.004 0.000 1.064 2 V CB -0.220 31.599 31.823 -0.006 0.000 0.675 2 V HN 0.676 nan 8.190 nan 0.000 0.461 3 I N 0.291 120.861 120.570 -0.001 0.000 2.476 3 I HA 0.583 4.753 4.170 0.000 0.000 0.281 3 I C -0.037 176.082 176.117 0.004 0.000 1.040 3 I CA -0.288 61.013 61.300 0.001 0.000 1.094 3 I CB 1.440 39.441 38.000 0.002 0.000 1.219 3 I HN 0.104 nan 8.210 nan 0.000 0.450 4 A N 4.019 126.842 122.820 0.003 0.000 2.248 4 A HA 0.544 4.864 4.320 0.000 0.000 0.316 4 A C 1.156 178.744 177.584 0.006 0.000 1.101 4 A CA -0.277 51.763 52.037 0.004 0.000 0.875 4 A CB 0.632 19.634 19.000 0.003 0.000 1.207 4 A HN 0.678 nan 8.150 nan 0.000 0.504 5 T N 0.403 114.960 114.554 0.007 0.000 2.759 5 T HA -0.123 4.227 4.350 0.000 0.000 0.269 5 T C 0.950 175.654 174.700 0.007 0.000 1.042 5 T CA 2.147 64.251 62.100 0.008 0.000 1.140 5 T CB -0.363 68.510 68.868 0.007 0.000 0.864 5 T HN 0.672 nan 8.240 nan 0.000 0.455 6 D N 1.173 121.576 120.400 0.005 0.000 2.264 6 D HA -0.057 4.583 4.640 0.000 0.000 0.208 6 D C 1.702 178.005 176.300 0.005 0.000 0.966 6 D CA 0.689 54.692 54.000 0.005 0.000 0.864 6 D CB -0.270 40.532 40.800 0.003 0.000 0.933 6 D HN 0.369 nan 8.370 nan 0.000 0.499 7 D N -0.470 119.933 120.400 0.005 0.000 2.317 7 D HA 0.022 4.662 4.640 0.000 0.000 0.211 7 D C 1.977 178.281 176.300 0.007 0.000 0.966 7 D CA 0.304 54.306 54.000 0.004 0.000 0.876 7 D CB 0.385 41.187 40.800 0.003 0.000 0.927 7 D HN 0.285 nan 8.370 nan 0.000 0.519 8 L N -0.005 121.223 121.223 0.010 0.000 2.425 8 L HA 0.180 4.520 4.340 0.000 0.000 0.215 8 L C 0.765 177.644 176.870 0.014 0.000 1.065 8 L CA 0.253 55.102 54.840 0.014 0.000 0.842 8 L CB 0.291 42.360 42.059 0.017 0.000 1.033 8 L HN -0.041 nan 8.230 nan 0.000 0.474 9 E N -0.483 119.723 120.200 0.011 0.000 2.412 9 E HA 0.497 4.847 4.350 0.000 0.000 0.279 9 E C -1.142 175.463 176.600 0.008 0.000 0.984 9 E CA -0.822 55.585 56.400 0.011 0.000 0.788 9 E CB 2.110 31.817 29.700 0.012 0.000 1.277 9 E HN -0.073 nan 8.360 nan 0.000 0.455 10 T N -1.338 113.220 114.554 0.007 0.000 2.903 10 T HA 0.394 4.744 4.350 0.000 0.000 0.299 10 T C -0.073 174.630 174.700 0.005 0.000 1.093 10 T CA -0.770 61.333 62.100 0.006 0.000 1.002 10 T CB 1.414 70.285 68.868 0.005 0.000 1.127 10 T HN 0.385 nan 8.240 nan 0.000 0.488 11 T N 1.813 116.370 114.554 0.005 0.000 2.891 11 T HA 0.042 4.392 4.350 0.000 0.000 0.296 11 T C 0.801 175.504 174.700 0.004 0.000 1.025 11 T CA -0.097 62.006 62.100 0.004 0.000 1.149 11 T CB -0.362 68.508 68.868 0.004 0.000 1.007 11 T HN 0.979 nan 8.240 nan 0.000 0.528 12 C N 8.325 127.627 119.300 0.005 0.000 2.629 12 C HA 0.227 4.687 4.460 0.000 0.000 0.410 12 C C -0.392 174.600 174.990 0.004 0.000 1.339 12 C CA -1.849 57.171 59.018 0.004 0.000 1.810 12 C CB 0.020 27.762 27.740 0.005 0.000 2.549 12 C HN 0.695 nan 8.230 nan 0.000 0.589 13 P HA -0.125 nan 4.420 nan 0.000 0.215 13 P C 1.420 178.722 177.300 0.003 0.000 1.157 13 P CA 1.558 64.660 63.100 0.003 0.000 0.859 13 P CB -0.121 31.580 31.700 0.002 0.000 0.786 14 N N 0.994 119.695 118.700 0.003 0.000 2.069 14 N HA -0.191 4.549 4.740 0.000 0.000 0.196 14 N C 1.378 176.889 175.510 0.003 0.000 1.024 14 N CA 2.354 55.406 53.050 0.003 0.000 0.869 14 N CB -0.950 37.538 38.487 0.003 0.000 1.035 14 N HN 0.292 nan 8.380 nan 0.000 0.434 15 C N -2.462 116.839 119.300 0.003 0.000 3.243 15 C HA 0.503 4.963 4.460 0.000 0.000 0.286 15 C C 0.453 175.445 174.990 0.003 0.000 1.373 15 C CA -0.617 58.403 59.018 0.003 0.000 1.749 15 C CB -1.250 26.491 27.740 0.003 0.000 2.313 15 C HN 0.355 nan 8.230 nan 0.000 0.644 16 N N 1.480 120.181 118.700 0.003 0.000 2.708 16 N HA -0.160 4.580 4.740 0.000 0.000 0.249 16 N C 1.132 176.644 175.510 0.003 0.000 1.097 16 N CA 2.073 55.124 53.050 0.003 0.000 0.710 16 N CB -1.571 36.917 38.487 0.002 0.000 1.032 16 N HN 1.544 nan 8.380 nan 0.000 0.551 17 G N -2.454 106.348 108.800 0.003 0.000 2.157 17 G HA2 -0.338 3.622 3.960 0.000 0.000 0.248 17 G HA3 -0.338 3.622 3.960 0.000 0.000 0.248 17 G C 0.962 175.864 174.900 0.003 0.000 0.979 17 G CA 1.325 46.427 45.100 0.004 0.000 0.650 17 G HN 1.061 nan 8.290 nan 0.000 0.529 18 S N -0.427 115.275 115.700 0.003 0.000 2.436 18 S HA 0.359 4.829 4.470 0.000 0.000 0.228 18 S C 2.454 177.056 174.600 0.003 0.000 1.014 18 S CA 1.564 59.766 58.200 0.003 0.000 0.950 18 S CB -0.100 63.102 63.200 0.003 0.000 0.784 18 S HN 2.356 nan 8.310 nan 0.000 0.504 19 G N 1.392 110.194 108.800 0.004 0.000 2.168 19 G HA2 -0.227 3.733 3.960 0.000 0.000 0.263 19 G HA3 -0.227 3.733 3.960 0.000 0.000 0.263 19 G C 0.025 174.927 174.900 0.003 0.000 0.977 19 G CA 0.279 45.381 45.100 0.004 0.000 0.659 19 G HN 0.551 nan 8.290 nan 0.000 0.533 20 R N -0.120 120.382 120.500 0.003 0.000 2.686 20 R HA 0.633 4.973 4.340 0.000 0.000 0.286 20 R C -0.318 175.983 176.300 0.003 0.000 0.969 20 R CA -0.832 55.269 56.100 0.003 0.000 0.898 20 R CB 1.646 31.947 30.300 0.002 0.000 1.183 20 R HN 0.399 nan 8.270 nan 0.000 0.456 21 E N 2.055 122.257 120.200 0.002 0.000 4.170 21 E HA 0.076 4.426 4.350 0.000 0.000 0.215 21 E C -0.785 175.816 176.600 0.002 0.000 1.119 21 E CA -0.207 56.194 56.400 0.002 0.000 1.396 21 E CB 0.449 30.151 29.700 0.002 0.000 1.182 21 E HN 0.336 nan 8.360 nan 0.000 0.438 22 E N 1.317 121.518 120.200 0.002 0.000 3.631 22 E HA -0.166 4.184 4.350 0.000 0.000 0.319 22 E C -1.763 174.838 176.600 0.002 0.000 0.749 22 E CA 0.345 56.746 56.400 0.002 0.000 1.076 22 E CB 0.149 29.850 29.700 0.002 0.000 0.907 22 E HN 0.403 nan 8.360 nan 0.000 0.526 23 P HA 0.154 nan 4.420 nan 0.000 0.266 23 P C -0.101 177.200 177.300 0.002 0.000 1.381 23 P CA 0.182 63.283 63.100 0.002 0.000 0.940 23 P CB 0.717 32.418 31.700 0.001 0.000 1.435 24 E N 1.361 121.562 120.200 0.002 0.000 2.239 24 E HA 0.396 4.746 4.350 0.000 0.000 0.261 24 E C -2.457 174.145 176.600 0.002 0.000 1.016 24 E CA -2.399 54.003 56.400 0.002 0.000 0.882 24 E CB 0.322 30.023 29.700 0.002 0.000 1.190 24 E HN 0.100 nan 8.360 nan 0.000 0.415 25 P HA 0.051 nan 4.420 nan 0.000 0.277 25 P C 0.065 177.367 177.300 0.003 0.000 1.240 25 P CA -0.416 62.686 63.100 0.003 0.000 0.798 25 P CB 0.624 32.326 31.700 0.003 0.000 0.979 26 C N 5.152 124.454 119.300 0.003 0.000 2.648 26 C HA 0.094 4.554 4.460 0.000 0.000 0.406 26 C C -0.928 174.065 174.990 0.004 0.000 1.406 26 C CA -1.108 57.912 59.018 0.004 0.000 1.610 26 C CB -1.250 26.492 27.740 0.004 0.000 2.451 26 C HN 0.446 nan 8.230 nan 0.000 0.608 27 P HA -0.099 nan 4.420 nan 0.000 0.222 27 P C 1.405 178.708 177.300 0.005 0.000 1.147 27 P CA 1.244 64.347 63.100 0.004 0.000 0.790 27 P CB 0.005 31.707 31.700 0.004 0.000 0.780 28 K N 0.039 120.442 120.400 0.005 0.000 2.076 28 K HA -0.074 4.246 4.320 0.000 0.000 0.204 28 K C 1.296 177.900 176.600 0.006 0.000 1.051 28 K CA 1.677 57.967 56.287 0.005 0.000 0.949 28 K CB -0.206 32.297 32.500 0.005 0.000 0.726 28 K HN 0.247 nan 8.250 nan 0.000 0.443 29 C N -0.098 119.205 119.300 0.006 0.000 2.974 29 C HA 0.401 4.861 4.460 0.000 0.000 0.282 29 C C 0.767 175.762 174.990 0.007 0.000 1.292 29 C CA -0.826 58.196 59.018 0.007 0.000 1.710 29 C CB -0.850 26.894 27.740 0.006 0.000 2.036 29 C HN 0.602 nan 8.230 nan 0.000 0.629 30 L N 1.508 122.735 121.223 0.006 0.000 3.839 30 L HA -0.079 4.261 4.340 0.000 0.000 0.416 30 L C 1.195 178.068 176.870 0.005 0.000 1.195 30 L CA 1.433 56.276 54.840 0.006 0.000 0.946 30 L CB -1.517 40.547 42.059 0.007 0.000 1.891 30 L HN 1.460 nan 8.230 nan 0.000 0.963 31 G N -1.752 107.052 108.800 0.005 0.000 2.176 31 G HA2 -0.386 3.574 3.960 0.000 0.000 0.253 31 G HA3 -0.386 3.574 3.960 0.000 0.000 0.253 31 G C 1.079 175.982 174.900 0.005 0.000 0.979 31 G CA 0.494 45.596 45.100 0.005 0.000 0.641 31 G HN 0.572 nan 8.290 nan 0.000 0.530 32 K N -0.115 120.288 120.400 0.006 0.000 2.103 32 K HA 0.309 4.629 4.320 0.000 0.000 0.204 32 K C 2.114 178.718 176.600 0.006 0.000 1.052 32 K CA 1.037 57.328 56.287 0.006 0.000 0.945 32 K CB -0.184 32.321 32.500 0.008 0.000 0.722 32 K HN 1.366 nan 8.250 nan 0.000 0.443 33 G N 0.895 109.698 108.800 0.006 0.000 2.175 33 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 33 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 33 G C 0.035 174.938 174.900 0.006 0.000 0.982 33 G CA 0.222 45.325 45.100 0.005 0.000 0.641 33 G HN 0.292 nan 8.290 nan 0.000 0.527 34 V N -1.454 118.464 119.914 0.007 0.000 3.078 34 V HA 0.916 5.036 4.120 0.000 0.000 0.311 34 V C 0.059 176.158 176.094 0.008 0.000 1.138 34 V CA -1.025 61.279 62.300 0.007 0.000 1.007 34 V CB 2.191 34.019 31.823 0.008 0.000 1.045 34 V HN 1.165 nan 8.190 nan 0.000 0.432 35 I N 0.181 120.756 120.570 0.008 0.000 2.740 35 I HA 0.693 4.863 4.170 0.000 0.000 0.303 35 I C -0.616 175.508 176.117 0.011 0.000 1.044 35 I CA -1.092 60.214 61.300 0.009 0.000 1.064 35 I CB 2.068 40.073 38.000 0.008 0.000 1.249 35 I HN 0.640 nan 8.210 nan 0.000 0.433 36 L N 3.254 124.485 121.223 0.013 0.000 2.436 36 L HA 0.362 4.702 4.340 0.000 0.000 0.265 36 L C 0.943 177.821 176.870 0.012 0.000 1.168 36 L CA -0.286 54.563 54.840 0.015 0.000 0.815 36 L CB 1.147 43.218 42.059 0.021 0.000 1.109 36 L HN 0.838 nan 8.230 nan 0.000 0.462 37 T N -1.426 113.135 114.554 0.012 0.000 2.862 37 T HA 0.445 4.795 4.350 0.000 0.000 0.276 37 T C 1.080 175.785 174.700 0.008 0.000 0.974 37 T CA -0.197 61.908 62.100 0.008 0.000 0.966 37 T CB 1.495 70.367 68.868 0.007 0.000 1.072 37 T HN 0.605 nan 8.240 nan 0.000 0.538 38 A N 0.148 122.970 122.820 0.003 0.000 1.908 38 A HA -0.121 4.199 4.320 0.000 0.000 0.218 38 A C 2.380 179.966 177.584 0.004 0.000 1.181 38 A CA 2.138 54.175 52.037 -0.000 0.000 0.627 38 A CB -1.334 17.662 19.000 -0.006 0.000 0.818 38 A HN 0.885 nan 8.150 nan 0.000 0.445 39 Q N -0.133 119.669 119.800 0.004 0.000 2.119 39 Q HA -0.006 4.334 4.340 0.000 0.000 0.201 39 Q C 1.886 177.899 176.000 0.021 0.000 0.972 39 Q CA 2.096 57.903 55.803 0.007 0.000 0.847 39 Q CB -0.922 27.818 28.738 0.003 0.000 0.903 39 Q HN 0.483 nan 8.270 nan 0.000 0.433 40 G N -0.628 108.186 108.800 0.023 0.000 2.408 40 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 40 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 40 G C 1.540 176.470 174.900 0.049 0.000 1.150 40 G CA 0.838 45.958 45.100 0.034 0.000 0.776 40 G HN 0.442 nan 8.290 nan 0.000 0.542 41 S N -0.141 115.585 115.700 0.044 0.000 2.368 41 S HA -0.102 4.368 4.470 0.000 0.000 0.224 41 S C 2.506 177.159 174.600 0.089 0.000 1.029 41 S CA 2.129 60.364 58.200 0.058 0.000 0.988 41 S CB -0.594 62.624 63.200 0.030 0.000 0.838 41 S HN 0.326 nan 8.310 nan 0.000 0.462 42 T N 2.819 117.410 114.554 0.060 0.000 2.652 42 T HA -0.024 4.326 4.350 0.000 0.000 0.267 42 T C 1.727 176.519 174.700 0.152 0.000 1.039 42 T CA 1.641 63.786 62.100 0.075 0.000 1.153 42 T CB -0.458 68.424 68.868 0.023 0.000 0.863 42 T HN 0.309 nan 8.240 nan 0.000 0.428 43 L N 0.164 121.458 121.223 0.119 0.000 2.027 43 L HA -0.050 4.290 4.340 0.000 0.000 0.206 43 L C 2.458 179.448 176.870 0.200 0.000 1.074 43 L CA 0.782 55.717 54.840 0.158 0.000 0.745 43 L CB -0.486 41.632 42.059 0.097 0.000 0.898 43 L HN 0.223 nan 8.230 nan 0.000 0.433 44 L N -0.718 120.590 121.223 0.142 0.000 2.046 44 L HA -0.277 4.064 4.340 0.000 0.000 0.208 44 L C 2.667 179.609 176.870 0.121 0.000 1.077 44 L CA 1.846 56.752 54.840 0.110 0.000 0.747 44 L CB -0.922 41.185 42.059 0.079 0.000 0.896 44 L HN 0.300 nan 8.230 nan 0.000 0.432 45 H N -1.324 117.792 119.070 0.076 0.000 2.319 45 H HA -0.266 4.290 4.556 0.000 0.000 0.299 45 H C 2.141 177.529 175.328 0.099 0.000 1.092 45 H CA 2.354 58.440 56.048 0.064 0.000 1.302 45 H CB -0.306 29.496 29.762 0.066 0.000 1.373 45 H HN 0.462 nan 8.280 nan 0.000 0.497 46 F N 1.345 121.372 119.950 0.128 0.000 2.102 46 F HA -0.194 4.333 4.527 0.000 0.000 0.298 46 F C 2.373 178.231 175.800 0.096 0.000 1.105 46 F CA 1.123 59.203 58.000 0.133 0.000 1.239 46 F CB -0.456 38.620 39.000 0.128 0.000 0.991 46 F HN 0.063 nan 8.300 nan 0.000 0.474 47 I N 0.707 121.226 120.570 -0.086 0.000 2.202 47 I HA -0.255 3.915 4.170 0.000 0.000 0.242 47 I C 2.296 178.282 176.117 -0.219 0.000 1.091 47 I CA 1.445 62.625 61.300 -0.201 0.000 1.368 47 I CB -1.370 36.615 38.000 -0.024 0.000 1.058 47 I HN 0.198 nan 8.210 nan 0.000 0.410 48 K N 0.739 121.030 120.400 -0.182 0.000 2.103 48 K HA -0.232 4.088 4.320 0.000 0.000 0.207 48 K C 2.138 178.504 176.600 -0.389 0.000 1.048 48 K CA 1.465 57.621 56.287 -0.218 0.000 0.930 48 K CB -0.146 32.245 32.500 -0.182 0.000 0.716 48 K HN 0.219 nan 8.250 nan 0.000 0.444 49 K N 0.320 120.431 120.400 -0.482 0.000 2.057 49 K HA -0.165 4.155 4.320 0.000 0.000 0.207 49 K C 1.714 177.811 176.600 -0.839 0.000 1.049 49 K CA 1.398 57.282 56.287 -0.673 0.000 0.931 49 K CB 0.047 32.187 32.500 -0.600 0.000 0.714 49 K HN 0.323 nan 8.250 nan 0.000 0.440 50 H N -0.796 117.957 119.070 -0.528 0.000 2.562 50 H HA 0.110 4.666 4.556 0.000 0.000 0.267 50 H C 1.813 177.030 175.328 -0.185 0.000 0.959 50 H CA 0.836 56.662 56.048 -0.370 0.000 1.204 50 H CB 0.559 30.035 29.762 -0.477 0.000 1.430 50 H HN 0.236 nan 8.280 nan 0.000 0.545 51 I N -0.777 119.727 120.570 -0.109 0.000 3.339 51 I HA -0.062 4.108 4.170 0.000 0.000 0.285 51 I C 0.333 176.524 176.117 0.124 0.000 1.201 51 I CA 0.330 61.637 61.300 0.012 0.000 1.434 51 I CB 0.256 38.236 38.000 -0.033 0.000 1.152 51 I HN 0.170 nan 8.210 nan 0.000 0.443 52 H N 0.939 119.946 119.070 -0.106 0.000 3.237 52 H HA -0.151 4.405 4.556 0.000 0.000 0.231 52 H C -0.105 175.182 175.328 -0.068 0.000 1.148 52 H CA 0.808 56.800 56.048 -0.094 0.000 1.155 52 H CB -1.480 28.233 29.762 -0.081 0.000 1.210 52 H HN 0.446 nan 8.280 nan 0.000 0.317 53 E N 0.000 120.206 120.200 0.010 0.000 0.000 53 E HA 0.000 4.350 4.350 0.000 0.000 0.000 53 E CA 0.000 56.401 56.400 0.001 0.000 0.000 53 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000