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 1lt1_1_H DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQGIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.294 176.300 -0.011 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 1 D CB 0.000 40.823 40.800 0.039 0.000 0.688 2 Y N 1.335 121.641 120.300 0.011 0.000 2.373 2 Y HA 0.222 4.759 4.550 -0.021 0.000 0.293 2 Y C 1.843 177.753 175.900 0.016 0.000 1.129 2 Y CA 0.880 58.987 58.100 0.012 0.000 1.226 2 Y CB -0.644 37.821 38.460 0.009 0.000 1.000 2 Y HN -0.047 nan 8.280 nan 0.000 0.549 3 L N 0.155 120.894 121.223 -0.806 0.000 2.131 3 L HA -0.032 4.295 4.340 -0.022 0.000 0.206 3 L C 2.706 179.453 176.870 -0.206 0.000 1.087 3 L CA 1.001 55.520 54.840 -0.535 0.000 0.767 3 L CB -0.434 41.310 42.059 -0.524 0.000 0.917 3 L HN 0.111 nan 8.230 nan 0.000 0.441 4 R N -0.176 120.227 120.500 -0.162 0.000 2.105 4 R HA -0.155 4.171 4.340 -0.022 0.000 0.239 4 R C 2.220 178.502 176.300 -0.030 0.000 1.135 4 R CA 1.122 57.180 56.100 -0.069 0.000 0.967 4 R CB -0.116 30.155 30.300 -0.048 0.000 0.861 4 R HN 0.322 nan 8.270 nan 0.000 0.442 5 E N 0.597 120.789 120.200 -0.014 0.000 2.106 5 E HA -0.140 4.197 4.350 -0.022 0.000 0.192 5 E C 2.099 178.717 176.600 0.029 0.000 0.984 5 E CA 0.901 57.315 56.400 0.023 0.000 0.806 5 E CB -0.016 29.717 29.700 0.054 0.000 0.750 5 E HN 0.345 nan 8.360 nan 0.000 0.458 6 L N 0.477 121.715 121.223 0.026 0.000 2.046 6 L HA -0.192 4.135 4.340 -0.022 0.000 0.208 6 L C 2.632 179.520 176.870 0.031 0.000 1.077 6 L CA 0.635 55.499 54.840 0.039 0.000 0.747 6 L CB -0.433 41.654 42.059 0.046 0.000 0.896 6 L HN 0.134 nan 8.230 nan 0.000 0.432 7 L N 0.118 121.348 121.223 0.012 0.000 2.093 7 L HA -0.200 4.127 4.340 -0.022 0.000 0.208 7 L C 2.582 179.466 176.870 0.023 0.000 1.085 7 L CA 1.694 56.546 54.840 0.020 0.000 0.755 7 L CB -0.525 41.538 42.059 0.007 0.000 0.904 7 L HN 0.122 nan 8.230 nan 0.000 0.435 8 K N -0.519 119.892 120.400 0.018 0.000 2.044 8 K HA -0.263 4.044 4.320 -0.022 0.000 0.210 8 K C 2.180 178.798 176.600 0.031 0.000 1.049 8 K CA 2.222 58.522 56.287 0.021 0.000 0.927 8 K CB -0.457 32.055 32.500 0.019 0.000 0.713 8 K HN 0.397 nan 8.250 nan 0.000 0.443 9 L N 1.522 122.767 121.223 0.038 0.000 2.046 9 L HA -0.152 4.175 4.340 -0.022 0.000 0.208 9 L C 2.018 178.923 176.870 0.058 0.000 1.077 9 L CA 1.815 56.683 54.840 0.047 0.000 0.747 9 L CB -0.404 41.687 42.059 0.052 0.000 0.896 9 L HN 0.176 nan 8.230 nan 0.000 0.432 10 E N 0.121 120.357 120.200 0.061 0.000 2.051 10 E HA -0.188 4.149 4.350 -0.022 0.000 0.192 10 E C 2.310 178.942 176.600 0.053 0.000 0.991 10 E CA 1.754 58.196 56.400 0.071 0.000 0.799 10 E CB -0.468 29.275 29.700 0.072 0.000 0.748 10 E HN 0.582 nan 8.360 nan 0.000 0.449 11 L N 0.675 121.921 121.223 0.039 0.000 2.042 11 L HA -0.234 4.092 4.340 -0.022 0.000 0.210 11 L C 2.633 179.524 176.870 0.035 0.000 1.076 11 L CA 1.348 56.206 54.840 0.030 0.000 0.749 11 L CB -0.426 41.646 42.059 0.021 0.000 0.893 11 L HN 0.123 nan 8.230 nan 0.000 0.432 12 Q N -0.418 119.405 119.800 0.037 0.000 2.123 12 Q HA -0.095 4.232 4.340 -0.022 0.000 0.199 12 Q C 2.348 178.375 176.000 0.046 0.000 0.966 12 Q CA 1.269 57.092 55.803 0.034 0.000 0.845 12 Q CB -0.294 28.462 28.738 0.029 0.000 0.907 12 Q HN 0.594 nan 8.270 nan 0.000 0.439 13 G N 1.176 110.018 108.800 0.069 0.000 2.402 13 G HA2 -0.231 3.716 3.960 -0.022 0.000 0.216 13 G HA3 -0.231 3.716 3.960 -0.022 0.000 0.216 13 G C 1.387 176.384 174.900 0.163 0.000 1.162 13 G CA 0.282 45.446 45.100 0.107 0.000 0.777 13 G HN 0.338 nan 8.290 nan 0.000 0.539 14 I N 0.192 120.846 120.570 0.140 0.000 2.567 14 I HA -0.069 4.088 4.170 -0.022 0.000 0.257 14 I C 2.604 178.795 176.117 0.124 0.000 1.184 14 I CA 1.304 62.694 61.300 0.150 0.000 1.451 14 I CB -0.068 37.960 38.000 0.047 0.000 1.089 14 I HN 0.175 nan 8.210 nan 0.000 0.441 15 K N 0.245 120.689 120.400 0.074 0.000 2.057 15 K HA -0.211 4.096 4.320 -0.022 0.000 0.207 15 K C 2.067 178.690 176.600 0.038 0.000 1.049 15 K CA 1.277 57.592 56.287 0.047 0.000 0.931 15 K CB 0.047 32.564 32.500 0.029 0.000 0.714 15 K HN 0.368 nan 8.250 nan 0.000 0.440 16 Q N -0.526 119.281 119.800 0.011 0.000 2.119 16 Q HA -0.176 4.151 4.340 -0.022 0.000 0.201 16 Q C 2.002 177.936 176.000 -0.111 0.000 0.972 16 Q CA 1.504 57.264 55.803 -0.072 0.000 0.847 16 Q CB -0.361 28.279 28.738 -0.163 0.000 0.903 16 Q HN 0.488 nan 8.270 nan 0.000 0.433 17 Y N 0.912 121.216 120.300 0.006 0.000 2.200 17 Y HA -0.129 4.406 4.550 -0.026 0.000 0.290 17 Y C 2.627 178.530 175.900 0.006 0.000 1.137 17 Y CA 1.164 59.265 58.100 0.002 0.000 1.163 17 Y CB -0.006 38.445 38.460 -0.015 0.000 0.988 17 Y HN 0.049 nan 8.280 nan 0.000 0.518 18 R N -0.030 120.561 120.500 0.153 0.000 2.096 18 R HA -0.198 4.129 4.340 -0.022 0.000 0.235 18 R C 2.192 178.529 176.300 0.061 0.000 1.127 18 R CA 1.616 57.764 56.100 0.081 0.000 0.968 18 R CB -0.281 30.048 30.300 0.048 0.000 0.861 18 R HN 0.437 nan 8.270 nan 0.000 0.440 19 E N 0.638 120.875 120.200 0.063 0.000 2.110 19 E HA -0.180 4.157 4.350 -0.022 0.000 0.193 19 E C 1.845 178.541 176.600 0.160 0.000 0.988 19 E CA 1.148 57.602 56.400 0.090 0.000 0.804 19 E CB -0.006 29.745 29.700 0.084 0.000 0.745 19 E HN 0.364 nan 8.360 nan 0.000 0.458 20 A N 0.784 123.671 122.820 0.112 0.000 1.969 20 A HA -0.083 4.224 4.320 -0.022 0.000 0.218 20 A C 2.078 179.755 177.584 0.156 0.000 1.169 20 A CA 0.835 52.954 52.037 0.136 0.000 0.635 20 A CB -0.394 18.633 19.000 0.044 0.000 0.810 20 A HN 0.322 nan 8.150 nan 0.000 0.445 21 L N -0.528 120.757 121.223 0.103 0.000 2.554 21 L HA -0.025 4.302 4.340 -0.022 0.000 0.226 21 L C 1.931 178.800 176.870 -0.002 0.000 1.137 21 L CA 0.357 55.234 54.840 0.063 0.000 0.863 21 L CB -0.257 41.837 42.059 0.058 0.000 0.985 21 L HN 0.458 nan 8.230 nan 0.000 0.451 22 E N -0.767 119.402 120.200 -0.051 0.000 2.338 22 E HA -0.169 4.167 4.350 -0.022 0.000 0.197 22 E C 1.150 177.518 176.600 -0.385 0.000 1.007 22 E CA 1.154 57.401 56.400 -0.255 0.000 0.849 22 E CB 0.150 29.591 29.700 -0.432 0.000 0.774 22 E HN 0.567 nan 8.360 nan 0.000 0.506 23 Y N -0.872 119.428 120.300 0.001 0.000 2.581 23 Y HA 0.101 4.645 4.550 -0.010 0.000 0.271 23 Y C 0.900 176.801 175.900 0.001 0.000 1.100 23 Y CA -0.420 57.680 58.100 -0.001 0.000 1.281 23 Y CB 0.901 39.358 38.460 -0.005 0.000 1.237 23 Y HN -0.118 nan 8.280 nan 0.000 0.514 24 V N -1.693 118.311 119.914 0.150 0.000 3.155 24 V HA 0.577 4.684 4.120 -0.022 0.000 0.313 24 V C -0.337 175.791 176.094 0.058 0.000 1.162 24 V CA -1.075 61.280 62.300 0.092 0.000 1.048 24 V CB 2.352 34.225 31.823 0.084 0.000 1.092 24 V HN 0.040 nan 8.190 nan 0.000 0.447 25 K N 0.954 121.380 120.400 0.042 0.000 2.860 25 K HA 0.494 4.800 4.320 -0.022 0.000 0.204 25 K C -0.653 175.963 176.600 0.027 0.000 1.127 25 K CA -0.452 55.852 56.287 0.029 0.000 1.050 25 K CB 0.298 32.808 32.500 0.017 0.000 0.745 25 K HN 0.771 nan 8.250 nan 0.000 0.459 26 L N 2.183 123.427 121.223 0.035 0.000 2.584 26 L HA 0.016 4.343 4.340 -0.022 0.000 0.272 26 L C -1.500 175.384 176.870 0.023 0.000 1.195 26 L CA -1.104 53.754 54.840 0.031 0.000 0.920 26 L CB 0.161 42.243 42.059 0.040 0.000 1.173 26 L HN 0.016 nan 8.230 nan 0.000 0.489 27 P HA -0.229 nan 4.420 nan 0.000 0.217 27 P C 1.709 179.010 177.300 0.002 0.000 1.151 27 P CA 0.958 64.061 63.100 0.004 0.000 0.849 27 P CB 0.237 31.939 31.700 0.003 0.000 0.787 28 V N -0.519 119.403 119.914 0.013 0.000 2.343 28 V HA -0.218 3.889 4.120 -0.022 0.000 0.247 28 V C 2.176 178.278 176.094 0.013 0.000 1.051 28 V CA 1.698 64.005 62.300 0.012 0.000 1.036 28 V CB -1.072 30.767 31.823 0.026 0.000 0.654 28 V HN -0.016 nan 8.190 nan 0.000 0.451 29 L N 0.239 121.490 121.223 0.047 0.000 2.141 29 L HA -0.060 4.267 4.340 -0.022 0.000 0.209 29 L C 2.808 179.676 176.870 -0.003 0.000 1.094 29 L CA 1.412 56.297 54.840 0.075 0.000 0.763 29 L CB -0.998 41.156 42.059 0.158 0.000 0.908 29 L HN 0.432 nan 8.230 nan 0.000 0.437 30 A N 0.511 123.326 122.820 -0.008 0.000 1.902 30 A HA -0.208 4.099 4.320 -0.022 0.000 0.217 30 A C 2.364 179.899 177.584 -0.081 0.000 1.181 30 A CA 1.624 53.639 52.037 -0.037 0.000 0.623 30 A CB -0.307 18.680 19.000 -0.023 0.000 0.818 30 A HN 0.311 nan 8.150 nan 0.000 0.443 31 K N -0.463 119.892 120.400 -0.075 0.000 2.057 31 K HA -0.050 4.257 4.320 -0.022 0.000 0.207 31 K C 1.785 178.288 176.600 -0.161 0.000 1.049 31 K CA 1.531 57.761 56.287 -0.095 0.000 0.931 31 K CB -0.357 32.106 32.500 -0.062 0.000 0.714 31 K HN 0.537 nan 8.250 nan 0.000 0.440 32 I N 0.822 121.270 120.570 -0.203 0.000 2.179 32 I HA -0.278 3.879 4.170 -0.022 0.000 0.242 32 I C 2.291 178.133 176.117 -0.459 0.000 1.088 32 I CA 0.667 61.756 61.300 -0.352 0.000 1.357 32 I CB -0.240 37.481 38.000 -0.465 0.000 1.051 32 I HN 0.112 nan 8.210 nan 0.000 0.409 33 L N 1.108 122.087 121.223 -0.407 0.000 2.043 33 L HA -0.276 4.051 4.340 -0.022 0.000 0.212 33 L C 2.424 179.128 176.870 -0.276 0.000 1.075 33 L CA 2.029 56.676 54.840 -0.322 0.000 0.752 33 L CB -0.692 41.272 42.059 -0.158 0.000 0.891 33 L HN 0.287 nan 8.230 nan 0.000 0.432 34 E N -1.029 119.030 120.200 -0.236 0.000 2.077 34 E HA -0.243 4.094 4.350 -0.022 0.000 0.193 34 E C 1.751 178.164 176.600 -0.312 0.000 0.989 34 E CA 1.385 57.654 56.400 -0.217 0.000 0.800 34 E CB -0.043 29.563 29.700 -0.157 0.000 0.746 34 E HN 0.536 nan 8.360 nan 0.000 0.452 35 D N 0.551 120.731 120.400 -0.367 0.000 2.104 35 D HA -0.178 4.449 4.640 -0.022 0.000 0.194 35 D C 1.895 177.641 176.300 -0.923 0.000 0.994 35 D CA 1.059 54.725 54.000 -0.557 0.000 0.830 35 D CB -0.178 40.355 40.800 -0.445 0.000 0.959 35 D HN 0.238 nan 8.370 nan 0.000 0.452 36 E N 0.919 120.703 120.200 -0.693 0.000 2.077 36 E HA -0.166 4.171 4.350 -0.022 0.000 0.193 36 E C 2.056 178.413 176.600 -0.405 0.000 0.989 36 E CA 0.661 56.721 56.400 -0.566 0.000 0.800 36 E CB -0.345 29.160 29.700 -0.325 0.000 0.746 36 E HN 0.526 nan 8.360 nan 0.000 0.452 37 E N 1.010 121.011 120.200 -0.331 0.000 2.097 37 E HA -0.196 4.141 4.350 -0.022 0.000 0.196 37 E C 2.074 178.487 176.600 -0.312 0.000 1.000 37 E CA 1.203 57.456 56.400 -0.245 0.000 0.804 37 E CB -0.098 29.487 29.700 -0.191 0.000 0.740 37 E HN 0.237 nan 8.360 nan 0.000 0.454 38 K N -0.122 119.994 120.400 -0.473 0.000 2.057 38 K HA -0.130 4.177 4.320 -0.022 0.000 0.206 38 K C 2.011 178.110 176.600 -0.835 0.000 1.050 38 K CA 1.283 57.146 56.287 -0.705 0.000 0.935 38 K CB -0.270 31.737 32.500 -0.821 0.000 0.715 38 K HN 0.383 nan 8.250 nan 0.000 0.439 39 H N 0.573 119.270 119.070 -0.620 0.000 2.352 39 H HA -0.087 4.459 4.556 -0.017 0.000 0.299 39 H C 2.201 177.442 175.328 -0.146 0.000 1.097 39 H CA 1.012 56.855 56.048 -0.340 0.000 1.311 39 H CB -0.101 29.569 29.762 -0.153 0.000 1.377 39 H HN 0.084 nan 8.280 nan 0.000 0.504 40 I N 0.738 121.286 120.570 -0.037 0.000 2.226 40 I HA -0.238 3.919 4.170 -0.022 0.000 0.245 40 I C 2.685 178.809 176.117 0.011 0.000 1.100 40 I CA 1.270 62.568 61.300 -0.003 0.000 1.374 40 I CB -0.172 37.810 38.000 -0.031 0.000 1.057 40 I HN 0.349 nan 8.210 nan 0.000 0.413 41 E N 0.505 120.675 120.200 -0.050 0.000 2.085 41 E HA -0.254 4.083 4.350 -0.022 0.000 0.194 41 E C 2.160 178.875 176.600 0.191 0.000 0.994 41 E CA 1.532 57.943 56.400 0.019 0.000 0.801 41 E CB -0.083 29.588 29.700 -0.048 0.000 0.743 41 E HN 0.401 nan 8.360 nan 0.000 0.453 42 W N 0.894 122.213 121.300 0.032 0.000 2.335 42 W HA -0.136 4.516 4.660 -0.013 0.000 0.311 42 W C 2.230 178.753 176.519 0.007 0.000 1.213 42 W CA 0.676 58.035 57.345 0.023 0.000 1.274 42 W CB -1.050 28.433 29.460 0.039 0.000 1.148 42 W HN 0.191 nan 8.180 nan 0.000 0.498 43 L N -0.236 121.146 121.223 0.265 0.000 2.056 43 L HA -0.182 4.144 4.340 -0.022 0.000 0.207 43 L C 2.258 179.171 176.870 0.073 0.000 1.078 43 L CA 1.475 56.391 54.840 0.127 0.000 0.749 43 L CB -0.962 41.149 42.059 0.087 0.000 0.901 43 L HN -0.011 nan 8.230 nan 0.000 0.433 44 E N -0.421 119.823 120.200 0.074 0.000 2.110 44 E HA -0.183 4.154 4.350 -0.022 0.000 0.193 44 E C 2.110 178.738 176.600 0.047 0.000 0.988 44 E CA 1.707 58.133 56.400 0.045 0.000 0.804 44 E CB -0.118 29.606 29.700 0.040 0.000 0.745 44 E HN 0.430 nan 8.360 nan 0.000 0.458 45 T N 1.220 115.821 114.554 0.078 0.000 2.708 45 T HA -0.140 4.197 4.350 -0.022 0.000 0.266 45 T C 1.967 176.688 174.700 0.035 0.000 1.037 45 T CA 1.032 63.170 62.100 0.065 0.000 1.146 45 T CB -0.205 68.722 68.868 0.098 0.000 0.865 45 T HN 0.098 nan 8.240 nan 0.000 0.435 46 I N 0.677 121.267 120.570 0.034 0.000 2.226 46 I HA -0.134 4.023 4.170 -0.022 0.000 0.245 46 I C 2.168 178.280 176.117 -0.009 0.000 1.100 46 I CA 1.192 62.494 61.300 0.002 0.000 1.374 46 I CB -0.379 37.615 38.000 -0.009 0.000 1.057 46 I HN 0.179 nan 8.210 nan 0.000 0.413 47 L N 0.261 121.479 121.223 -0.009 0.000 2.141 47 L HA -0.016 4.311 4.340 -0.022 0.000 0.209 47 L C 1.677 178.542 176.870 -0.009 0.000 1.094 47 L CA 0.495 55.323 54.840 -0.020 0.000 0.763 47 L CB -0.935 41.109 42.059 -0.025 0.000 0.908 47 L HN 0.269 nan 8.230 nan 0.000 0.437 48 G N 0.000 108.801 108.800 0.002 0.000 5.446 48 G HA2 0.000 3.947 3.960 -0.022 0.000 0.244 48 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 48 G CA 0.000 45.102 45.100 0.004 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925