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_B 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 0.000 176.313 176.300 0.022 0.000 2.045 1 D CA 0.000 54.011 54.000 0.018 0.000 0.868 1 D CB 0.000 40.833 40.800 0.055 0.000 0.688 2 Y N 1.627 121.934 120.300 0.012 0.000 2.256 2 Y HA 0.027 4.568 4.550 -0.014 0.000 0.288 2 Y C 1.942 177.852 175.900 0.018 0.000 1.155 2 Y CA 1.139 59.247 58.100 0.013 0.000 1.203 2 Y CB -0.836 37.631 38.460 0.010 0.000 0.980 2 Y HN -0.021 nan 8.280 nan 0.000 0.530 3 L N 0.301 121.107 121.223 -0.694 0.000 2.109 3 L HA -0.060 4.272 4.340 -0.013 0.000 0.207 3 L C 2.740 179.498 176.870 -0.186 0.000 1.086 3 L CA 1.180 55.733 54.840 -0.480 0.000 0.760 3 L CB -0.506 41.217 42.059 -0.560 0.000 0.910 3 L HN 0.106 nan 8.230 nan 0.000 0.437 4 R N -0.007 120.404 120.500 -0.148 0.000 2.105 4 R HA -0.215 4.117 4.340 -0.013 0.000 0.239 4 R C 2.235 178.522 176.300 -0.022 0.000 1.135 4 R CA 1.511 57.574 56.100 -0.062 0.000 0.967 4 R CB -0.239 30.036 30.300 -0.043 0.000 0.861 4 R HN 0.225 nan 8.270 nan 0.000 0.442 5 E N 1.109 121.306 120.200 -0.005 0.000 2.106 5 E HA -0.122 4.220 4.350 -0.013 0.000 0.192 5 E C 1.806 178.425 176.600 0.031 0.000 0.984 5 E CA 1.097 57.512 56.400 0.026 0.000 0.806 5 E CB -0.145 29.586 29.700 0.052 0.000 0.750 5 E HN 0.248 nan 8.360 nan 0.000 0.458 6 L N -0.046 121.195 121.223 0.031 0.000 2.046 6 L HA -0.151 4.181 4.340 -0.013 0.000 0.208 6 L C 2.471 179.364 176.870 0.038 0.000 1.077 6 L CA 0.940 55.805 54.840 0.043 0.000 0.747 6 L CB -0.611 41.475 42.059 0.046 0.000 0.896 6 L HN 0.252 nan 8.230 nan 0.000 0.432 7 L N 0.360 121.595 121.223 0.019 0.000 2.012 7 L HA -0.244 4.088 4.340 -0.013 0.000 0.210 7 L C 2.601 179.488 176.870 0.027 0.000 1.073 7 L CA 1.868 56.722 54.840 0.025 0.000 0.748 7 L CB -0.634 41.429 42.059 0.007 0.000 0.891 7 L HN 0.153 nan 8.230 nan 0.000 0.431 8 K N -0.525 119.888 120.400 0.021 0.000 2.044 8 K HA -0.209 4.103 4.320 -0.013 0.000 0.210 8 K C 2.104 178.723 176.600 0.032 0.000 1.049 8 K CA 2.134 58.434 56.287 0.023 0.000 0.927 8 K CB -0.332 32.179 32.500 0.019 0.000 0.713 8 K HN 0.455 nan 8.250 nan 0.000 0.443 9 L N 0.814 122.060 121.223 0.039 0.000 2.079 9 L HA -0.185 4.147 4.340 -0.013 0.000 0.210 9 L C 2.520 179.427 176.870 0.061 0.000 1.081 9 L CA 1.153 56.021 54.840 0.047 0.000 0.752 9 L CB -0.445 41.645 42.059 0.052 0.000 0.896 9 L HN 0.278 nan 8.230 nan 0.000 0.433 10 E N 0.219 120.458 120.200 0.065 0.000 2.107 10 E HA -0.131 4.211 4.350 -0.013 0.000 0.191 10 E C 2.379 179.018 176.600 0.064 0.000 0.982 10 E CA 0.969 57.418 56.400 0.082 0.000 0.809 10 E CB -0.091 29.660 29.700 0.086 0.000 0.756 10 E HN 0.506 nan 8.360 nan 0.000 0.459 11 L N 0.693 121.943 121.223 0.045 0.000 2.093 11 L HA -0.194 4.138 4.340 -0.013 0.000 0.208 11 L C 2.586 179.478 176.870 0.037 0.000 1.085 11 L CA 1.108 55.968 54.840 0.033 0.000 0.755 11 L CB -0.306 41.767 42.059 0.022 0.000 0.904 11 L HN 0.093 nan 8.230 nan 0.000 0.435 12 Q N -0.383 119.439 119.800 0.037 0.000 2.119 12 Q HA -0.111 4.221 4.340 -0.013 0.000 0.201 12 Q C 2.330 178.354 176.000 0.039 0.000 0.972 12 Q CA 1.353 57.175 55.803 0.031 0.000 0.847 12 Q CB -0.328 28.425 28.738 0.024 0.000 0.903 12 Q HN 0.586 nan 8.270 nan 0.000 0.433 13 G N 1.057 109.896 108.800 0.065 0.000 2.402 13 G HA2 -0.230 3.722 3.960 -0.013 0.000 0.216 13 G HA3 -0.230 3.722 3.960 -0.013 0.000 0.216 13 G C 1.402 176.404 174.900 0.169 0.000 1.162 13 G CA 0.266 45.426 45.100 0.100 0.000 0.777 13 G HN 0.274 nan 8.290 nan 0.000 0.539 14 I N 0.371 121.030 120.570 0.148 0.000 2.335 14 I HA -0.148 4.014 4.170 -0.013 0.000 0.251 14 I C 2.747 178.936 176.117 0.119 0.000 1.129 14 I CA 1.475 62.865 61.300 0.149 0.000 1.402 14 I CB -0.068 37.965 38.000 0.055 0.000 1.069 14 I HN 0.203 nan 8.210 nan 0.000 0.424 15 K N 0.174 120.615 120.400 0.069 0.000 2.057 15 K HA -0.227 4.085 4.320 -0.013 0.000 0.207 15 K C 2.052 178.674 176.600 0.036 0.000 1.049 15 K CA 1.233 57.547 56.287 0.044 0.000 0.931 15 K CB 0.034 32.550 32.500 0.026 0.000 0.714 15 K HN 0.302 nan 8.250 nan 0.000 0.440 16 Q N -0.271 119.532 119.800 0.005 0.000 2.084 16 Q HA -0.175 4.157 4.340 -0.013 0.000 0.202 16 Q C 2.029 177.985 176.000 -0.074 0.000 0.978 16 Q CA 1.584 57.348 55.803 -0.065 0.000 0.844 16 Q CB -0.511 28.132 28.738 -0.159 0.000 0.898 16 Q HN 0.509 nan 8.270 nan 0.000 0.426 17 Y N 0.734 121.039 120.300 0.009 0.000 2.181 17 Y HA -0.156 4.388 4.550 -0.010 0.000 0.288 17 Y C 2.629 178.532 175.900 0.006 0.000 1.146 17 Y CA 1.126 59.230 58.100 0.005 0.000 1.164 17 Y CB 0.003 38.457 38.460 -0.010 0.000 0.982 17 Y HN 0.071 nan 8.280 nan 0.000 0.515 18 R N -0.015 120.575 120.500 0.150 0.000 2.081 18 R HA -0.200 4.132 4.340 -0.013 0.000 0.235 18 R C 2.212 178.547 176.300 0.057 0.000 1.131 18 R CA 1.667 57.813 56.100 0.077 0.000 0.960 18 R CB -0.273 30.054 30.300 0.045 0.000 0.856 18 R HN 0.426 nan 8.270 nan 0.000 0.436 19 E N 0.602 120.840 120.200 0.064 0.000 2.051 19 E HA -0.206 4.136 4.350 -0.013 0.000 0.192 19 E C 1.904 178.597 176.600 0.155 0.000 0.991 19 E CA 1.285 57.740 56.400 0.091 0.000 0.799 19 E CB -0.055 29.705 29.700 0.100 0.000 0.748 19 E HN 0.360 nan 8.360 nan 0.000 0.449 20 A N 0.977 123.871 122.820 0.123 0.000 1.908 20 A HA -0.156 4.156 4.320 -0.013 0.000 0.218 20 A C 2.197 179.869 177.584 0.146 0.000 1.181 20 A CA 1.257 53.383 52.037 0.148 0.000 0.627 20 A CB -0.711 18.339 19.000 0.082 0.000 0.818 20 A HN 0.350 nan 8.150 nan 0.000 0.445 21 L N -0.676 120.606 121.223 0.099 0.000 2.353 21 L HA -0.172 4.160 4.340 -0.013 0.000 0.220 21 L C 2.398 179.267 176.870 -0.001 0.000 1.133 21 L CA 1.058 55.931 54.840 0.056 0.000 0.798 21 L CB -0.423 41.664 42.059 0.047 0.000 0.922 21 L HN 0.484 nan 8.230 nan 0.000 0.445 22 E N -0.834 119.336 120.200 -0.050 0.000 2.118 22 E HA -0.230 4.112 4.350 -0.013 0.000 0.195 22 E C 1.682 178.096 176.600 -0.309 0.000 0.992 22 E CA 1.610 57.870 56.400 -0.234 0.000 0.804 22 E CB 0.037 29.479 29.700 -0.429 0.000 0.741 22 E HN 0.548 nan 8.360 nan 0.000 0.458 23 Y N -1.008 119.295 120.300 0.005 0.000 2.539 23 Y HA 0.076 4.624 4.550 -0.003 0.000 0.284 23 Y C 0.657 176.560 175.900 0.005 0.000 1.134 23 Y CA -0.238 57.863 58.100 0.003 0.000 1.251 23 Y CB 0.900 39.360 38.460 0.000 0.000 1.260 23 Y HN -0.154 nan 8.280 nan 0.000 0.528 24 V N -1.215 118.794 119.914 0.159 0.000 2.444 24 V HA 0.501 4.613 4.120 -0.013 0.000 0.294 24 V C -0.633 175.498 176.094 0.061 0.000 1.022 24 V CA -1.231 61.126 62.300 0.095 0.000 0.850 24 V CB 1.708 33.583 31.823 0.086 0.000 0.992 24 V HN -0.038 nan 8.190 nan 0.000 0.426 25 K N 5.668 126.092 120.400 0.040 0.000 2.518 25 K HA 0.450 4.762 4.320 -0.013 0.000 0.244 25 K C -0.539 176.075 176.600 0.024 0.000 1.232 25 K CA 0.016 56.318 56.287 0.024 0.000 1.189 25 K CB 0.361 32.868 32.500 0.012 0.000 1.737 25 K HN 0.749 nan 8.250 nan 0.000 0.333 26 L N 2.206 123.448 121.223 0.033 0.000 2.278 26 L HA 0.182 4.514 4.340 -0.013 0.000 0.287 26 L C -1.337 175.544 176.870 0.019 0.000 1.072 26 L CA -1.850 53.007 54.840 0.029 0.000 0.819 26 L CB 0.753 42.836 42.059 0.041 0.000 1.176 26 L HN -0.016 nan 8.230 nan 0.000 0.435 27 P HA -0.189 nan 4.420 nan 0.000 0.218 27 P C 1.723 179.018 177.300 -0.008 0.000 1.148 27 P CA 0.729 63.827 63.100 -0.003 0.000 0.822 27 P CB 0.357 32.054 31.700 -0.005 0.000 0.784 28 V N -0.584 119.332 119.914 0.003 0.000 2.407 28 V HA -0.219 3.893 4.120 -0.013 0.000 0.248 28 V C 2.005 178.094 176.094 -0.008 0.000 1.055 28 V CA 1.684 63.983 62.300 -0.001 0.000 1.049 28 V CB -0.965 30.867 31.823 0.016 0.000 0.662 28 V HN 0.018 nan 8.190 nan 0.000 0.455 29 L N 0.027 121.264 121.223 0.024 0.000 2.093 29 L HA -0.032 4.300 4.340 -0.013 0.000 0.208 29 L C 2.750 179.589 176.870 -0.051 0.000 1.085 29 L CA 1.436 56.302 54.840 0.043 0.000 0.755 29 L CB -0.832 41.312 42.059 0.141 0.000 0.904 29 L HN 0.414 nan 8.230 nan 0.000 0.435 30 A N -0.291 122.506 122.820 -0.039 0.000 2.015 30 A HA -0.159 4.153 4.320 -0.013 0.000 0.219 30 A C 2.347 179.867 177.584 -0.107 0.000 1.163 30 A CA 1.201 53.198 52.037 -0.067 0.000 0.646 30 A CB -0.241 18.734 19.000 -0.041 0.000 0.806 30 A HN 0.246 nan 8.150 nan 0.000 0.448 31 K N -0.456 119.886 120.400 -0.096 0.000 2.097 31 K HA -0.029 4.283 4.320 -0.013 0.000 0.205 31 K C 1.748 178.244 176.600 -0.174 0.000 1.050 31 K CA 1.364 57.585 56.287 -0.109 0.000 0.938 31 K CB -0.296 32.162 32.500 -0.070 0.000 0.718 31 K HN 0.552 nan 8.250 nan 0.000 0.442 32 I N 1.307 121.739 120.570 -0.229 0.000 2.252 32 I HA -0.279 3.883 4.170 -0.013 0.000 0.245 32 I C 2.376 178.217 176.117 -0.460 0.000 1.102 32 I CA 0.762 61.839 61.300 -0.371 0.000 1.385 32 I CB -0.178 37.499 38.000 -0.538 0.000 1.064 32 I HN 0.191 nan 8.210 nan 0.000 0.414 33 L N 1.170 122.140 121.223 -0.422 0.000 2.046 33 L HA -0.245 4.087 4.340 -0.013 0.000 0.208 33 L C 2.567 179.274 176.870 -0.271 0.000 1.077 33 L CA 2.157 56.797 54.840 -0.333 0.000 0.747 33 L CB -0.596 41.347 42.059 -0.193 0.000 0.896 33 L HN 0.448 nan 8.230 nan 0.000 0.432 34 E N -0.493 119.566 120.200 -0.234 0.000 2.153 34 E HA -0.263 4.079 4.350 -0.013 0.000 0.194 34 E C 1.476 177.893 176.600 -0.304 0.000 0.988 34 E CA 1.538 57.807 56.400 -0.218 0.000 0.811 34 E CB 0.003 29.608 29.700 -0.158 0.000 0.746 34 E HN 0.466 nan 8.360 nan 0.000 0.466 35 D N 0.851 121.032 120.400 -0.364 0.000 2.123 35 D HA -0.139 4.493 4.640 -0.013 0.000 0.200 35 D C 1.884 177.635 176.300 -0.916 0.000 0.976 35 D CA 0.935 54.611 54.000 -0.540 0.000 0.831 35 D CB -0.161 40.376 40.800 -0.438 0.000 0.974 35 D HN 0.270 nan 8.370 nan 0.000 0.469 36 E N 1.045 120.829 120.200 -0.693 0.000 2.110 36 E HA -0.165 4.177 4.350 -0.013 0.000 0.193 36 E C 1.927 178.302 176.600 -0.375 0.000 0.988 36 E CA 0.659 56.732 56.400 -0.545 0.000 0.804 36 E CB -0.294 29.247 29.700 -0.266 0.000 0.745 36 E HN 0.528 nan 8.360 nan 0.000 0.458 37 E N 0.758 120.763 120.200 -0.325 0.000 2.153 37 E HA -0.148 4.194 4.350 -0.013 0.000 0.194 37 E C 2.105 178.522 176.600 -0.305 0.000 0.988 37 E CA 0.729 56.986 56.400 -0.238 0.000 0.811 37 E CB 0.002 29.591 29.700 -0.185 0.000 0.746 37 E HN 0.077 nan 8.360 nan 0.000 0.466 38 K N 1.043 121.163 120.400 -0.467 0.000 2.103 38 K HA -0.148 4.163 4.320 -0.013 0.000 0.204 38 K C 1.569 177.697 176.600 -0.787 0.000 1.052 38 K CA 1.266 57.139 56.287 -0.691 0.000 0.945 38 K CB -0.190 31.831 32.500 -0.798 0.000 0.722 38 K HN 0.366 nan 8.250 nan 0.000 0.443 39 H N 0.545 119.283 119.070 -0.555 0.000 2.319 39 H HA -0.127 4.421 4.556 -0.014 0.000 0.297 39 H C 2.356 177.630 175.328 -0.090 0.000 1.097 39 H CA 1.645 57.555 56.048 -0.229 0.000 1.285 39 H CB -0.097 29.614 29.762 -0.084 0.000 1.368 39 H HN 0.123 nan 8.280 nan 0.000 0.495 40 I N 0.653 121.224 120.570 0.001 0.000 2.226 40 I HA -0.254 3.908 4.170 -0.013 0.000 0.245 40 I C 2.711 178.834 176.117 0.010 0.000 1.100 40 I CA 1.432 62.737 61.300 0.009 0.000 1.374 40 I CB -0.165 37.820 38.000 -0.024 0.000 1.057 40 I HN 0.366 nan 8.210 nan 0.000 0.413 41 E N 0.301 120.466 120.200 -0.059 0.000 2.106 41 E HA -0.226 4.116 4.350 -0.013 0.000 0.192 41 E C 2.136 178.827 176.600 0.150 0.000 0.984 41 E CA 1.112 57.510 56.400 -0.002 0.000 0.806 41 E CB -0.056 29.602 29.700 -0.070 0.000 0.750 41 E HN 0.412 nan 8.360 nan 0.000 0.458 42 W N 1.034 122.353 121.300 0.033 0.000 2.355 42 W HA -0.114 4.538 4.660 -0.013 0.000 0.309 42 W C 2.200 178.723 176.519 0.007 0.000 1.206 42 W CA 0.593 57.953 57.345 0.024 0.000 1.284 42 W CB -1.068 28.415 29.460 0.040 0.000 1.145 42 W HN 0.173 nan 8.180 nan 0.000 0.502 43 L N 0.049 121.418 121.223 0.244 0.000 2.042 43 L HA -0.221 4.111 4.340 -0.013 0.000 0.210 43 L C 2.288 179.198 176.870 0.066 0.000 1.076 43 L CA 1.611 56.519 54.840 0.114 0.000 0.749 43 L CB -1.016 41.088 42.059 0.075 0.000 0.893 43 L HN -0.004 nan 8.230 nan 0.000 0.432 44 E N -0.479 119.762 120.200 0.068 0.000 2.085 44 E HA -0.212 4.130 4.350 -0.013 0.000 0.194 44 E C 2.135 178.763 176.600 0.046 0.000 0.994 44 E CA 1.842 58.267 56.400 0.042 0.000 0.801 44 E CB -0.214 29.508 29.700 0.036 0.000 0.743 44 E HN 0.437 nan 8.360 nan 0.000 0.453 45 T N 1.749 116.350 114.554 0.079 0.000 2.708 45 T HA -0.135 4.207 4.350 -0.013 0.000 0.266 45 T C 2.054 176.777 174.700 0.038 0.000 1.037 45 T CA 1.445 63.586 62.100 0.068 0.000 1.146 45 T CB -0.269 68.666 68.868 0.111 0.000 0.865 45 T HN 0.346 nan 8.240 nan 0.000 0.435 46 I N -1.020 119.571 120.570 0.035 0.000 2.928 46 I HA 0.126 4.288 4.170 -0.013 0.000 0.266 46 I C 1.735 177.843 176.117 -0.015 0.000 1.234 46 I CA 1.149 62.451 61.300 0.004 0.000 1.483 46 I CB -0.493 37.504 38.000 -0.005 0.000 1.097 46 I HN 0.142 nan 8.210 nan 0.000 0.455 47 L N 1.806 123.020 121.223 -0.016 0.000 2.554 47 L HA 0.340 4.672 4.340 -0.013 0.000 0.226 47 L C 1.261 178.123 176.870 -0.013 0.000 1.137 47 L CA 0.572 55.393 54.840 -0.030 0.000 0.863 47 L CB -0.767 41.271 42.059 -0.036 0.000 0.985 47 L HN 0.633 nan 8.230 nan 0.000 0.451 48 G N 0.000 108.800 108.800 -0.000 0.000 5.446 48 G HA2 0.000 3.952 3.960 -0.013 0.000 0.244 48 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 48 G CA 0.000 45.102 45.100 0.003 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925