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 2izy_1_G DATA FIRST_RESID 6 DATA SEQUENCE QIPPGLTELL QGYTVEVLRQ QPPDLVDFAV EYFTRLREAR RGLEH 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.000 176.000 0.000 0.000 1.003 6 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 6 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 7 I N 5.405 125.976 120.570 0.002 0.000 2.416 7 I HA 0.286 4.456 4.170 0.000 0.000 0.288 7 I C -1.519 174.599 176.117 0.002 0.000 1.051 7 I CA -1.675 59.627 61.300 0.002 0.000 1.375 7 I CB 0.230 38.234 38.000 0.007 0.000 1.407 7 I HN 0.556 nan 8.210 nan 0.000 0.516 8 P HA 0.205 nan 4.420 nan 0.000 0.269 8 P C -2.617 174.685 177.300 0.004 0.000 1.215 8 P CA -1.083 62.017 63.100 -0.001 0.000 0.780 8 P CB -0.518 31.178 31.700 -0.007 0.000 0.898 9 P HA 0.075 nan 4.420 nan 0.000 0.262 9 P C 1.099 178.408 177.300 0.014 0.000 1.182 9 P CA 1.286 64.392 63.100 0.010 0.000 0.761 9 P CB -0.102 31.603 31.700 0.008 0.000 0.795 10 G N 2.212 111.025 108.800 0.022 0.000 2.225 10 G HA2 -0.343 3.617 3.960 0.000 0.000 0.254 10 G HA3 -0.343 3.617 3.960 0.000 0.000 0.254 10 G C 0.773 175.698 174.900 0.041 0.000 0.988 10 G CA 0.315 45.435 45.100 0.033 0.000 0.625 10 G HN 0.572 nan 8.290 nan 0.000 0.527 11 L N 1.180 122.420 121.223 0.029 0.000 2.017 11 L HA 0.003 4.344 4.340 0.000 0.000 0.208 11 L C 3.223 180.124 176.870 0.053 0.000 1.073 11 L CA 3.264 58.122 54.840 0.030 0.000 0.745 11 L CB -0.545 41.519 42.059 0.009 0.000 0.894 11 L HN 0.561 nan 8.230 nan 0.000 0.432 12 T N -2.251 112.332 114.554 0.048 0.000 2.777 12 T HA -0.167 4.183 4.350 0.000 0.000 0.266 12 T C 1.699 176.445 174.700 0.075 0.000 1.040 12 T CA 1.053 63.187 62.100 0.057 0.000 1.141 12 T CB -0.588 68.306 68.868 0.043 0.000 0.868 12 T HN 0.569 nan 8.240 nan 0.000 0.444 13 E N 1.488 121.732 120.200 0.072 0.000 2.204 13 E HA -0.048 4.302 4.350 0.000 0.000 0.194 13 E C 2.213 178.889 176.600 0.127 0.000 0.989 13 E CA 0.538 56.989 56.400 0.085 0.000 0.824 13 E CB -0.799 28.942 29.700 0.068 0.000 0.756 13 E HN 0.436 nan 8.360 nan 0.000 0.477 14 L N 0.926 122.238 121.223 0.148 0.000 2.017 14 L HA -0.114 4.226 4.340 0.000 0.000 0.208 14 L C 2.562 179.615 176.870 0.305 0.000 1.073 14 L CA 1.344 56.329 54.840 0.242 0.000 0.745 14 L CB -0.373 41.813 42.059 0.212 0.000 0.894 14 L HN 0.067 nan 8.230 nan 0.000 0.432 15 L N -1.527 119.831 121.223 0.225 0.000 2.093 15 L HA -0.223 4.117 4.340 0.000 0.000 0.208 15 L C 2.520 179.511 176.870 0.202 0.000 1.085 15 L CA 1.101 56.087 54.840 0.245 0.000 0.755 15 L CB -0.653 41.504 42.059 0.163 0.000 0.904 15 L HN 0.372 nan 8.230 nan 0.000 0.435 16 Q N 0.057 119.937 119.800 0.132 0.000 2.124 16 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 16 Q C 2.369 178.399 176.000 0.049 0.000 0.977 16 Q CA 1.431 57.280 55.803 0.077 0.000 0.850 16 Q CB -0.382 28.393 28.738 0.062 0.000 0.901 16 Q HN 0.594 nan 8.270 nan 0.000 0.429 17 G N 0.092 108.946 108.800 0.091 0.000 2.422 17 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 17 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 17 G C 1.196 175.990 174.900 -0.177 0.000 1.146 17 G CA 0.828 45.976 45.100 0.079 0.000 0.769 17 G HN 0.400 nan 8.290 nan 0.000 0.547 18 Y N 1.856 121.894 120.300 -0.436 0.000 2.200 18 Y HA -0.089 4.461 4.550 0.000 0.000 0.290 18 Y C 2.964 178.646 175.900 -0.364 0.000 1.137 18 Y CA 2.123 59.694 58.100 -0.882 0.000 1.163 18 Y CB -0.492 37.655 38.460 -0.522 0.000 0.988 18 Y HN 0.163 nan 8.280 nan 0.000 0.518 19 T N -0.194 114.215 114.554 -0.242 0.000 2.746 19 T HA -0.197 4.153 4.350 0.000 0.000 0.267 19 T C 2.062 176.629 174.700 -0.223 0.000 1.039 19 T CA 1.525 63.481 62.100 -0.241 0.000 1.142 19 T CB -0.869 67.971 68.868 -0.046 0.000 0.866 19 T HN 0.295 nan 8.240 nan 0.000 0.444 20 V N 1.468 121.291 119.914 -0.152 0.000 2.392 20 V HA -0.146 3.974 4.120 0.000 0.000 0.249 20 V C 2.404 178.418 176.094 -0.132 0.000 1.059 20 V CA 1.790 64.026 62.300 -0.107 0.000 1.051 20 V CB -0.345 31.450 31.823 -0.047 0.000 0.658 20 V HN 0.356 nan 8.190 nan 0.000 0.455 21 E N -0.326 119.771 120.200 -0.171 0.000 2.112 21 E HA -0.070 4.280 4.350 0.000 0.000 0.190 21 E C 2.232 178.654 176.600 -0.297 0.000 0.979 21 E CA 1.217 57.548 56.400 -0.115 0.000 0.814 21 E CB -0.465 29.286 29.700 0.085 0.000 0.762 21 E HN 0.532 nan 8.360 nan 0.000 0.460 22 V N 1.884 121.551 119.914 -0.413 0.000 2.287 22 V HA -0.262 3.858 4.120 0.000 0.000 0.248 22 V C 2.500 178.390 176.094 -0.340 0.000 1.053 22 V CA 1.502 63.493 62.300 -0.515 0.000 1.027 22 V CB -0.612 30.915 31.823 -0.494 0.000 0.646 22 V HN 0.231 nan 8.190 nan 0.000 0.447 23 L N -0.412 120.667 121.223 -0.240 0.000 2.046 23 L HA -0.200 4.140 4.340 0.000 0.000 0.208 23 L C 2.691 179.472 176.870 -0.149 0.000 1.077 23 L CA 2.121 56.863 54.840 -0.162 0.000 0.747 23 L CB -0.727 41.262 42.059 -0.116 0.000 0.896 23 L HN 0.323 nan 8.230 nan 0.000 0.432 24 R N 0.427 120.836 120.500 -0.152 0.000 2.057 24 R HA -0.129 4.211 4.340 0.000 0.000 0.229 24 R C 2.217 178.429 176.300 -0.146 0.000 1.136 24 R CA 1.306 57.334 56.100 -0.120 0.000 0.952 24 R CB -0.038 30.210 30.300 -0.086 0.000 0.848 24 R HN 0.388 nan 8.270 nan 0.000 0.430 25 Q N 0.268 119.935 119.800 -0.222 0.000 2.389 25 Q HA -0.012 4.328 4.340 0.000 0.000 0.204 25 Q C -0.313 175.527 176.000 -0.267 0.000 0.944 25 Q CA 0.222 55.875 55.803 -0.250 0.000 0.908 25 Q CB 0.457 28.982 28.738 -0.355 0.000 1.002 25 Q HN 0.358 nan 8.270 nan 0.000 0.493 26 Q N 1.324 120.956 119.800 -0.280 0.000 2.437 26 Q HA -0.157 4.183 4.340 0.000 0.000 0.354 26 Q C -2.235 173.624 176.000 -0.235 0.000 1.402 26 Q CA -0.167 55.500 55.803 -0.227 0.000 1.020 26 Q CB -1.341 27.312 28.738 -0.142 0.000 1.220 26 Q HN 0.359 nan 8.270 nan 0.000 0.368 27 P HA -0.011 nan 4.420 nan 0.000 0.269 27 P C -1.702 175.526 177.300 -0.120 0.000 1.209 27 P CA -0.939 62.000 63.100 -0.267 0.000 0.776 27 P CB 0.406 31.858 31.700 -0.414 0.000 0.876 28 P HA 0.001 nan 4.420 nan 0.000 0.225 28 P C -0.163 177.141 177.300 0.007 0.000 1.156 28 P CA 1.184 64.271 63.100 -0.023 0.000 0.787 28 P CB 0.386 32.081 31.700 -0.008 0.000 0.802 29 D N -1.109 119.313 120.400 0.035 0.000 2.686 29 D HA 0.216 4.856 4.640 0.000 0.000 0.249 29 D C 0.804 177.186 176.300 0.137 0.000 1.260 29 D CA -0.524 53.520 54.000 0.074 0.000 0.910 29 D CB 0.960 41.807 40.800 0.079 0.000 1.323 29 D HN -0.388 nan 8.370 nan 0.000 0.561 30 L N 3.437 124.746 121.223 0.143 0.000 2.093 30 L HA -0.042 4.298 4.340 0.000 0.000 0.208 30 L C 2.114 179.172 176.870 0.313 0.000 1.085 30 L CA 1.199 56.185 54.840 0.244 0.000 0.755 30 L CB -0.529 41.651 42.059 0.203 0.000 0.904 30 L HN 0.509 nan 8.230 nan 0.000 0.435 31 V N -0.546 119.488 119.914 0.200 0.000 2.270 31 V HA -0.275 3.845 4.120 0.000 0.000 0.245 31 V C 2.232 178.426 176.094 0.166 0.000 1.043 31 V CA 1.735 64.130 62.300 0.158 0.000 1.014 31 V CB -0.592 31.290 31.823 0.098 0.000 0.645 31 V HN 0.355 nan 8.190 nan 0.000 0.447 32 D N -0.354 120.143 120.400 0.161 0.000 2.133 32 D HA -0.215 4.425 4.640 0.000 0.000 0.195 32 D C 1.877 178.306 176.300 0.214 0.000 0.997 32 D CA 1.508 55.602 54.000 0.157 0.000 0.840 32 D CB -0.344 40.541 40.800 0.142 0.000 0.947 32 D HN 0.446 nan 8.370 nan 0.000 0.452 33 F N 1.316 121.348 119.950 0.137 0.000 2.186 33 F HA -0.054 4.473 4.527 0.000 0.000 0.299 33 F C 2.153 178.120 175.800 0.278 0.000 1.090 33 F CA 1.161 59.264 58.000 0.171 0.000 1.307 33 F CB -0.367 38.712 39.000 0.130 0.000 1.019 33 F HN -0.070 nan 8.300 nan 0.000 0.489 34 A N 0.006 122.977 122.820 0.252 0.000 1.865 34 A HA -0.157 4.163 4.320 0.000 0.000 0.217 34 A C 2.339 180.014 177.584 0.151 0.000 1.191 34 A CA 2.241 54.354 52.037 0.126 0.000 0.623 34 A CB -1.424 17.620 19.000 0.073 0.000 0.826 34 A HN 0.237 nan 8.150 nan 0.000 0.444 35 V N 0.149 120.133 119.914 0.117 0.000 2.282 35 V HA -0.335 3.785 4.120 0.000 0.000 0.249 35 V C 2.426 178.541 176.094 0.036 0.000 1.057 35 V CA 2.513 64.866 62.300 0.089 0.000 1.032 35 V CB -1.088 30.774 31.823 0.064 0.000 0.645 35 V HN 0.663 nan 8.190 nan 0.000 0.447 36 E N -0.899 119.296 120.200 -0.008 0.000 2.038 36 E HA -0.275 4.075 4.350 0.000 0.000 0.195 36 E C 2.139 178.634 176.600 -0.176 0.000 1.000 36 E CA 1.982 58.346 56.400 -0.060 0.000 0.803 36 E CB -0.371 29.327 29.700 -0.002 0.000 0.750 36 E HN 0.726 nan 8.360 nan 0.000 0.448 37 Y N 0.413 120.398 120.300 -0.525 0.000 2.097 37 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 37 Y C 1.893 177.524 175.900 -0.448 0.000 1.152 37 Y CA 1.686 59.394 58.100 -0.653 0.000 1.136 37 Y CB -0.314 37.522 38.460 -1.040 0.000 0.975 37 Y HN -0.036 nan 8.280 nan 0.000 0.498 38 F N -0.398 119.467 119.950 -0.141 0.000 2.325 38 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 38 F C 2.436 178.130 175.800 -0.176 0.000 1.090 38 F CA 1.646 59.544 58.000 -0.169 0.000 1.392 38 F CB -1.107 37.856 39.000 -0.061 0.000 1.053 38 F HN -0.038 nan 8.300 nan 0.000 0.521 39 T N -0.491 114.066 114.554 0.005 0.000 2.777 39 T HA -0.157 4.193 4.350 0.000 0.000 0.266 39 T C 2.126 176.776 174.700 -0.084 0.000 1.040 39 T CA 1.217 63.301 62.100 -0.026 0.000 1.141 39 T CB -0.194 68.664 68.868 -0.017 0.000 0.868 39 T HN 0.132 nan 8.240 nan 0.000 0.444 40 R N 0.179 120.586 120.500 -0.155 0.000 2.081 40 R HA 0.014 4.354 4.340 0.000 0.000 0.235 40 R C 2.375 178.547 176.300 -0.213 0.000 1.131 40 R CA 0.937 56.931 56.100 -0.176 0.000 0.960 40 R CB -0.535 29.646 30.300 -0.198 0.000 0.856 40 R HN 0.224 nan 8.270 nan 0.000 0.436 41 L N 1.136 122.154 121.223 -0.341 0.000 2.042 41 L HA -0.195 4.145 4.340 0.000 0.000 0.210 41 L C 2.357 179.154 176.870 -0.121 0.000 1.076 41 L CA 1.767 56.432 54.840 -0.292 0.000 0.749 41 L CB -0.367 41.457 42.059 -0.391 0.000 0.893 41 L HN 0.056 nan 8.230 nan 0.000 0.432 42 R N -0.371 120.083 120.500 -0.076 0.000 2.081 42 R HA -0.169 4.171 4.340 0.000 0.000 0.235 42 R C 2.103 178.379 176.300 -0.040 0.000 1.131 42 R CA 1.833 57.912 56.100 -0.035 0.000 0.960 42 R CB -0.240 30.050 30.300 -0.016 0.000 0.856 42 R HN 0.554 nan 8.270 nan 0.000 0.436 43 E N -0.021 120.148 120.200 -0.051 0.000 2.110 43 E HA -0.178 4.172 4.350 0.000 0.000 0.193 43 E C 1.955 178.530 176.600 -0.041 0.000 0.988 43 E CA 1.168 57.542 56.400 -0.042 0.000 0.804 43 E CB -0.105 29.569 29.700 -0.043 0.000 0.745 43 E HN 0.444 nan 8.360 nan 0.000 0.458 44 A N 1.721 124.507 122.820 -0.057 0.000 1.877 44 A HA -0.213 4.107 4.320 0.000 0.000 0.216 44 A C 2.132 179.697 177.584 -0.032 0.000 1.186 44 A CA 1.573 53.581 52.037 -0.048 0.000 0.620 44 A CB -0.488 18.472 19.000 -0.067 0.000 0.822 44 A HN 0.099 nan 8.150 nan 0.000 0.443 45 R N -0.405 120.076 120.500 -0.031 0.000 2.083 45 R HA -0.170 4.170 4.340 0.000 0.000 0.237 45 R C 2.399 178.691 176.300 -0.014 0.000 1.137 45 R CA 1.793 57.882 56.100 -0.017 0.000 0.951 45 R CB -0.275 30.018 30.300 -0.012 0.000 0.851 45 R HN 0.530 nan 8.270 nan 0.000 0.434 46 R N -0.502 119.989 120.500 -0.016 0.000 2.080 46 R HA -0.106 4.234 4.340 0.000 0.000 0.236 46 R C 2.434 178.727 176.300 -0.012 0.000 1.137 46 R CA 1.543 57.635 56.100 -0.013 0.000 0.943 46 R CB -0.806 29.485 30.300 -0.015 0.000 0.846 46 R HN 0.452 nan 8.270 nan 0.000 0.431 47 G N 1.344 110.135 108.800 -0.014 0.000 2.574 47 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 47 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 47 G C 1.386 176.280 174.900 -0.009 0.000 1.173 47 G CA 1.019 46.112 45.100 -0.012 0.000 0.772 47 G HN 0.187 nan 8.290 nan 0.000 0.585 48 L N 0.116 121.334 121.223 -0.009 0.000 2.191 48 L HA -0.025 4.315 4.340 0.000 0.000 0.212 48 L C 2.732 179.600 176.870 -0.004 0.000 1.103 48 L CA 1.002 55.839 54.840 -0.005 0.000 0.769 48 L CB -0.279 41.777 42.059 -0.004 0.000 0.908 48 L HN 0.347 nan 8.230 nan 0.000 0.438 49 E N -1.378 118.819 120.200 -0.005 0.000 2.435 49 E HA -0.032 4.318 4.350 0.000 0.000 0.195 49 E C 0.935 177.533 176.600 -0.004 0.000 1.029 49 E CA 0.263 56.661 56.400 -0.004 0.000 0.865 49 E CB -0.042 29.655 29.700 -0.004 0.000 0.833 49 E HN 0.703 nan 8.360 nan 0.000 0.510 50 H N 0.000 119.067 119.070 -0.004 0.000 2.539 50 H HA 0.000 4.556 4.556 0.000 0.000 0.296 50 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 50 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 50 H HN 0.000 nan 8.280 nan 0.000 0.496