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 2eim_1_M DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.498 118.054 114.554 0.002 0.000 2.887 2 T HA 0.971 5.321 4.350 -0.000 0.000 0.288 2 T C -0.701 174.000 174.700 0.002 0.000 1.021 2 T CA -0.286 61.815 62.100 0.002 0.000 1.000 2 T CB 2.059 70.928 68.868 0.001 0.000 1.034 2 T HN 1.059 nan 8.240 nan 0.000 0.467 3 A N 2.300 125.121 122.820 0.002 0.000 2.594 3 A HA 0.779 5.099 4.320 -0.000 0.000 0.291 3 A C -0.579 177.006 177.584 0.002 0.000 1.105 3 A CA -1.242 50.797 52.037 0.002 0.000 0.694 3 A CB 1.392 20.393 19.000 0.002 0.000 1.291 3 A HN 1.071 nan 8.150 nan 0.000 0.410 4 K N 0.748 121.149 120.400 0.002 0.000 2.126 4 K HA 0.535 4.855 4.320 -0.000 0.000 0.257 4 K C -2.488 174.113 176.600 0.001 0.000 1.007 4 K CA -1.107 55.181 56.287 0.001 0.000 0.928 4 K CB -0.355 32.145 32.500 0.001 0.000 1.013 4 K HN 0.326 nan 8.250 nan 0.000 0.473 5 P HA -0.026 nan 4.420 nan 0.000 0.268 5 P C -0.889 176.411 177.300 0.001 0.000 1.208 5 P CA 0.013 63.114 63.100 0.001 0.000 0.777 5 P CB 0.320 32.020 31.700 0.000 0.000 0.875 6 A N 2.630 125.450 122.820 0.001 0.000 2.573 6 A HA -0.105 4.215 4.320 -0.000 0.000 0.250 6 A C 1.365 178.949 177.584 0.001 0.000 1.049 6 A CA 0.489 52.527 52.037 0.001 0.000 0.767 6 A CB -0.256 18.744 19.000 0.001 0.000 0.965 6 A HN 0.545 nan 8.150 nan 0.000 0.514 7 K N 1.035 121.436 120.400 0.001 0.000 2.147 7 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 7 K C 0.529 177.129 176.600 0.001 0.000 1.049 7 K CA 1.732 58.020 56.287 0.001 0.000 0.936 7 K CB -0.066 32.435 32.500 0.002 0.000 0.722 7 K HN 0.891 nan 8.250 nan 0.000 0.446 8 T N 0.214 114.769 114.554 0.001 0.000 3.327 8 T HA 0.320 4.670 4.350 -0.000 0.000 0.373 8 T C -2.794 171.907 174.700 0.001 0.000 1.589 8 T CA -1.977 60.124 62.100 0.001 0.000 1.497 8 T CB 0.951 69.820 68.868 0.002 0.000 1.032 8 T HN -0.193 nan 8.240 nan 0.000 0.640 9 P HA 0.121 nan 4.420 nan 0.000 0.260 9 P C -0.189 177.110 177.300 -0.002 0.000 1.172 9 P CA 0.264 63.363 63.100 -0.001 0.000 0.760 9 P CB 0.243 31.942 31.700 -0.002 0.000 0.773 10 T N 2.131 116.684 114.554 -0.002 0.000 2.781 10 T HA 0.305 4.655 4.350 -0.000 0.000 0.305 10 T C 0.547 175.243 174.700 -0.006 0.000 1.001 10 T CA -0.640 61.458 62.100 -0.004 0.000 0.950 10 T CB 0.060 68.926 68.868 -0.003 0.000 0.955 10 T HN 0.428 nan 8.240 nan 0.000 0.471 11 S N 3.965 119.661 115.700 -0.007 0.000 2.596 11 S HA 0.185 4.655 4.470 -0.000 0.000 0.260 11 S C -1.671 172.922 174.600 -0.013 0.000 1.336 11 S CA -1.032 57.163 58.200 -0.009 0.000 0.993 11 S CB 0.484 63.679 63.200 -0.008 0.000 0.923 11 S HN 0.234 nan 8.310 nan 0.000 0.567 12 P HA -0.117 nan 4.420 nan 0.000 0.215 12 P C 1.686 178.972 177.300 -0.023 0.000 1.157 12 P CA 1.043 64.131 63.100 -0.020 0.000 0.868 12 P CB 0.016 31.705 31.700 -0.018 0.000 0.788 13 K N 0.492 120.880 120.400 -0.019 0.000 2.074 13 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 13 K C 1.820 178.408 176.600 -0.020 0.000 1.048 13 K CA 1.761 58.036 56.287 -0.019 0.000 0.926 13 K CB -0.490 32.001 32.500 -0.014 0.000 0.713 13 K HN 0.225 nan 8.250 nan 0.000 0.444 14 E N 0.009 120.199 120.200 -0.016 0.000 2.268 14 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 14 E C 2.100 178.689 176.600 -0.018 0.000 0.995 14 E CA 0.783 57.175 56.400 -0.014 0.000 0.836 14 E CB 0.098 29.793 29.700 -0.009 0.000 0.763 14 E HN 0.434 nan 8.360 nan 0.000 0.491 15 Q N -0.092 119.693 119.800 -0.025 0.000 2.212 15 Q HA 0.026 4.366 4.340 -0.000 0.000 0.199 15 Q C 2.172 178.138 176.000 -0.057 0.000 0.950 15 Q CA 0.805 56.587 55.803 -0.035 0.000 0.863 15 Q CB 0.092 28.809 28.738 -0.034 0.000 0.944 15 Q HN 0.187 nan 8.270 nan 0.000 0.465 16 A N 1.108 123.893 122.820 -0.058 0.000 1.902 16 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 16 A C 2.016 179.557 177.584 -0.071 0.000 1.181 16 A CA 1.072 53.062 52.037 -0.077 0.000 0.623 16 A CB -0.566 18.399 19.000 -0.058 0.000 0.818 16 A HN 0.270 nan 8.150 nan 0.000 0.443 17 I N -0.479 120.066 120.570 -0.042 0.000 2.142 17 I HA -0.198 3.972 4.170 -0.000 0.000 0.240 17 I C 2.787 178.892 176.117 -0.020 0.000 1.078 17 I CA 1.230 62.514 61.300 -0.026 0.000 1.343 17 I CB -0.864 37.127 38.000 -0.014 0.000 1.046 17 I HN 0.403 nan 8.210 nan 0.000 0.405 18 G N 1.111 109.900 108.800 -0.018 0.000 2.446 18 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 18 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 18 G C 1.630 176.527 174.900 -0.005 0.000 1.168 18 G CA 0.781 45.881 45.100 -0.001 0.000 0.771 18 G HN 0.210 nan 8.290 nan 0.000 0.551 19 L N 1.219 122.401 121.223 -0.069 0.000 1.961 19 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 19 L C 3.040 179.796 176.870 -0.191 0.000 1.072 19 L CA 2.556 57.291 54.840 -0.175 0.000 0.749 19 L CB -1.006 40.867 42.059 -0.310 0.000 0.889 19 L HN 0.213 nan 8.230 nan 0.000 0.432 20 S N -0.937 114.657 115.700 -0.177 0.000 2.393 20 S HA -0.261 4.209 4.470 -0.000 0.000 0.234 20 S C 1.942 176.575 174.600 0.054 0.000 1.064 20 S CA 1.815 59.965 58.200 -0.083 0.000 1.088 20 S CB -0.749 62.421 63.200 -0.049 0.000 0.939 20 S HN 0.376 nan 8.310 nan 0.000 0.448 21 V N 1.239 121.188 119.914 0.058 0.000 2.358 21 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 21 V C 2.496 178.697 176.094 0.178 0.000 1.047 21 V CA 2.054 64.413 62.300 0.098 0.000 1.035 21 V CB -1.356 30.503 31.823 0.061 0.000 0.658 21 V HN 0.517 nan 8.190 nan 0.000 0.452 22 T N 0.173 114.856 114.554 0.216 0.000 2.684 22 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 22 T C 1.698 176.677 174.700 0.465 0.000 1.036 22 T CA 1.926 64.225 62.100 0.332 0.000 1.148 22 T CB -0.456 68.617 68.868 0.342 0.000 0.863 22 T HN 0.407 nan 8.240 nan 0.000 0.436 23 F N 0.932 120.932 119.950 0.082 0.000 2.069 23 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 23 F C 2.255 178.140 175.800 0.141 0.000 1.113 23 F CA 0.676 58.719 58.000 0.071 0.000 1.214 23 F CB -0.401 38.611 39.000 0.020 0.000 0.978 23 F HN 0.057 nan 8.300 nan 0.000 0.474 24 L N -0.070 121.337 121.223 0.307 0.000 2.191 24 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 24 L C 2.543 179.518 176.870 0.176 0.000 1.103 24 L CA 1.364 56.323 54.840 0.199 0.000 0.769 24 L CB -0.838 41.304 42.059 0.137 0.000 0.908 24 L HN 0.232 nan 8.230 nan 0.000 0.438 25 S N -0.925 114.899 115.700 0.208 0.000 2.453 25 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 25 S C 1.657 176.298 174.600 0.070 0.000 1.005 25 S CA 0.672 58.945 58.200 0.122 0.000 0.949 25 S CB -0.351 62.914 63.200 0.109 0.000 0.774 25 S HN 0.307 nan 8.310 nan 0.000 0.510 26 F N 1.117 121.078 119.950 0.018 0.000 2.383 26 F HA 0.444 4.971 4.527 -0.000 0.000 0.287 26 F C 2.045 177.848 175.800 0.006 0.000 1.069 26 F CA 0.267 58.261 58.000 -0.011 0.000 1.402 26 F CB -0.161 38.793 39.000 -0.076 0.000 1.116 26 F HN 0.118 nan 8.300 nan 0.000 0.549 27 L N -0.620 120.736 121.223 0.222 0.000 2.131 27 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 27 L C 2.217 179.169 176.870 0.138 0.000 1.087 27 L CA 0.825 55.755 54.840 0.151 0.000 0.767 27 L CB -0.659 41.479 42.059 0.131 0.000 0.917 27 L HN 0.153 nan 8.230 nan 0.000 0.441 28 L N -0.140 121.159 121.223 0.127 0.000 2.005 28 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 28 L C 0.056 177.019 176.870 0.155 0.000 1.072 28 L CA 1.541 56.453 54.840 0.121 0.000 0.744 28 L CB -1.900 40.208 42.059 0.081 0.000 0.895 28 L HN 0.208 nan 8.230 nan 0.000 0.433 29 P HA -0.170 nan 4.420 nan 0.000 0.213 29 P C 1.561 178.997 177.300 0.226 0.000 1.170 29 P CA 1.846 65.028 63.100 0.137 0.000 0.898 29 P CB -0.038 31.689 31.700 0.045 0.000 0.787 30 A N -0.281 122.635 122.820 0.161 0.000 1.908 30 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 30 A C 2.497 180.199 177.584 0.196 0.000 1.181 30 A CA 2.246 54.380 52.037 0.162 0.000 0.627 30 A CB -1.953 17.119 19.000 0.122 0.000 0.818 30 A HN 0.292 nan 8.150 nan 0.000 0.445 31 G N -1.695 107.224 108.800 0.198 0.000 2.421 31 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 31 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 31 G C 1.387 176.453 174.900 0.277 0.000 1.171 31 G CA 1.109 46.332 45.100 0.204 0.000 0.775 31 G HN 0.689 nan 8.290 nan 0.000 0.543 32 W N 1.082 122.464 121.300 0.137 0.000 2.354 32 W HA -0.126 4.534 4.660 -0.000 0.000 0.315 32 W C 2.600 179.319 176.519 0.332 0.000 1.206 32 W CA 2.097 59.561 57.345 0.198 0.000 1.290 32 W CB -0.544 28.976 29.460 0.101 0.000 1.152 32 W HN 0.042 nan 8.180 nan 0.000 0.489 33 V N 0.851 121.008 119.914 0.406 0.000 2.252 33 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 33 V C 2.297 178.514 176.094 0.205 0.000 1.056 33 V CA 2.004 64.490 62.300 0.310 0.000 1.022 33 V CB -1.356 30.661 31.823 0.324 0.000 0.641 33 V HN 0.169 nan 8.190 nan 0.000 0.445 34 L N -1.208 120.118 121.223 0.171 0.000 2.131 34 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 34 L C 2.230 179.118 176.870 0.030 0.000 1.092 34 L CA 1.888 56.787 54.840 0.098 0.000 0.759 34 L CB -1.085 41.034 42.059 0.100 0.000 0.903 34 L HN 0.507 nan 8.230 nan 0.000 0.435 35 Y N -0.565 119.671 120.300 -0.106 0.000 2.242 35 Y HA -0.225 4.325 4.550 -0.000 0.000 0.291 35 Y C 1.918 177.539 175.900 -0.465 0.000 1.137 35 Y CA 1.572 59.526 58.100 -0.244 0.000 1.181 35 Y CB -0.083 38.234 38.460 -0.238 0.000 0.989 35 Y HN 0.309 nan 8.280 nan 0.000 0.527 36 H N 0.086 118.976 119.070 -0.301 0.000 2.555 36 H HA 0.106 4.662 4.556 -0.000 0.000 0.283 36 H C 1.849 176.569 175.328 -1.013 0.000 1.037 36 H CA 0.159 55.788 56.048 -0.697 0.000 1.169 36 H CB -0.116 29.018 29.762 -1.047 0.000 1.375 36 H HN 0.375 nan 8.280 nan 0.000 0.582 37 L N 0.047 120.996 121.223 -0.457 0.000 2.042 37 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 37 L C 2.135 178.871 176.870 -0.223 0.000 1.076 37 L CA 1.637 56.330 54.840 -0.245 0.000 0.749 37 L CB -0.120 41.888 42.059 -0.086 0.000 0.893 37 L HN 0.502 nan 8.230 nan 0.000 0.432 38 D N -0.197 120.050 120.400 -0.255 0.000 2.144 38 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 38 D C 1.503 177.707 176.300 -0.162 0.000 0.984 38 D CA 1.030 54.924 54.000 -0.177 0.000 0.834 38 D CB 0.117 40.801 40.800 -0.194 0.000 0.955 38 D HN 0.387 nan 8.370 nan 0.000 0.465 39 N N -0.516 118.022 118.700 -0.270 0.000 2.459 39 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 39 N C 1.337 176.817 175.510 -0.050 0.000 1.046 39 N CA 0.673 53.607 53.050 -0.193 0.000 0.904 39 N CB -0.355 37.988 38.487 -0.240 0.000 0.964 39 N HN 0.528 nan 8.380 nan 0.000 0.444 40 Y N 0.899 121.186 120.300 -0.023 0.000 2.266 40 Y HA 0.134 4.684 4.550 -0.000 0.000 0.294 40 Y C 2.058 177.950 175.900 -0.013 0.000 1.127 40 Y CA -0.060 58.030 58.100 -0.017 0.000 1.140 40 Y CB 0.104 38.552 38.460 -0.021 0.000 1.071 40 Y HN -0.129 nan 8.280 nan 0.000 0.525 41 K N 0.677 121.161 120.400 0.140 0.000 2.032 41 K HA -0.231 4.089 4.320 -0.000 0.000 0.218 41 K C 0.696 177.325 176.600 0.047 0.000 1.054 41 K CA 1.625 57.953 56.287 0.068 0.000 0.941 41 K CB -0.165 32.349 32.500 0.023 0.000 0.720 41 K HN -0.143 nan 8.250 nan 0.000 0.449 42 K N 0.974 121.392 120.400 0.031 0.000 2.484 42 K HA 0.276 4.596 4.320 -0.000 0.000 0.226 42 K C -1.603 175.015 176.600 0.030 0.000 1.031 42 K CA -0.178 56.122 56.287 0.023 0.000 1.026 42 K CB 1.257 33.760 32.500 0.005 0.000 1.412 42 K HN 0.067 nan 8.250 nan 0.000 0.492 43 S N 0.000 115.727 115.700 0.045 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.230 58.200 0.051 0.000 1.107 43 S CB 0.000 63.246 63.200 0.077 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517