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_A 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 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.833 40.800 0.056 0.000 0.688 2 Y N 1.587 121.894 120.300 0.013 0.000 2.256 2 Y HA 0.027 4.579 4.550 0.003 0.000 0.288 2 Y C 1.921 177.832 175.900 0.018 0.000 1.155 2 Y CA 1.154 59.262 58.100 0.014 0.000 1.203 2 Y CB -0.806 37.660 38.460 0.011 0.000 0.980 2 Y HN -0.013 nan 8.280 nan 0.000 0.530 3 L N 0.298 121.062 121.223 -0.766 0.000 2.072 3 L HA -0.093 4.253 4.340 0.011 0.000 0.205 3 L C 2.792 179.544 176.870 -0.197 0.000 1.079 3 L CA 1.211 55.754 54.840 -0.494 0.000 0.752 3 L CB -0.498 41.218 42.059 -0.572 0.000 0.906 3 L HN 0.156 nan 8.230 nan 0.000 0.436 4 R N -0.069 120.335 120.500 -0.160 0.000 2.105 4 R HA -0.220 4.127 4.340 0.011 0.000 0.239 4 R C 2.208 178.491 176.300 -0.029 0.000 1.135 4 R CA 1.541 57.599 56.100 -0.069 0.000 0.967 4 R CB -0.266 30.005 30.300 -0.048 0.000 0.861 4 R HN 0.234 nan 8.270 nan 0.000 0.442 5 E N 1.221 121.414 120.200 -0.013 0.000 2.072 5 E HA -0.123 4.233 4.350 0.011 0.000 0.191 5 E C 1.875 178.490 176.600 0.024 0.000 0.985 5 E CA 1.123 57.535 56.400 0.019 0.000 0.801 5 E CB -0.188 29.541 29.700 0.048 0.000 0.750 5 E HN 0.248 nan 8.360 nan 0.000 0.452 6 L N -0.153 121.083 121.223 0.021 0.000 2.046 6 L HA -0.148 4.199 4.340 0.011 0.000 0.208 6 L C 2.445 179.331 176.870 0.026 0.000 1.077 6 L CA 0.883 55.743 54.840 0.033 0.000 0.747 6 L CB -0.552 41.528 42.059 0.034 0.000 0.896 6 L HN 0.256 nan 8.230 nan 0.000 0.432 7 L N 0.355 121.582 121.223 0.007 0.000 2.012 7 L HA -0.246 4.101 4.340 0.011 0.000 0.210 7 L C 2.570 179.450 176.870 0.017 0.000 1.073 7 L CA 1.861 56.708 54.840 0.012 0.000 0.748 7 L CB -0.665 41.392 42.059 -0.003 0.000 0.891 7 L HN 0.155 nan 8.230 nan 0.000 0.431 8 K N -0.635 119.773 120.400 0.013 0.000 2.063 8 K HA -0.182 4.144 4.320 0.011 0.000 0.208 8 K C 2.110 178.725 176.600 0.024 0.000 1.048 8 K CA 1.838 58.134 56.287 0.016 0.000 0.928 8 K CB -0.256 32.252 32.500 0.014 0.000 0.713 8 K HN 0.435 nan 8.250 nan 0.000 0.442 9 L N 0.891 122.133 121.223 0.031 0.000 2.083 9 L HA -0.174 4.173 4.340 0.011 0.000 0.209 9 L C 2.491 179.392 176.870 0.053 0.000 1.083 9 L CA 1.087 55.951 54.840 0.040 0.000 0.752 9 L CB -0.411 41.675 42.059 0.046 0.000 0.899 9 L HN 0.253 nan 8.230 nan 0.000 0.433 10 E N 0.298 120.531 120.200 0.056 0.000 2.072 10 E HA -0.157 4.200 4.350 0.011 0.000 0.191 10 E C 2.372 179.003 176.600 0.052 0.000 0.985 10 E CA 1.045 57.486 56.400 0.069 0.000 0.801 10 E CB -0.178 29.563 29.700 0.068 0.000 0.750 10 E HN 0.497 nan 8.360 nan 0.000 0.452 11 L N 0.841 122.085 121.223 0.034 0.000 2.083 11 L HA -0.220 4.126 4.340 0.011 0.000 0.209 11 L C 2.606 179.494 176.870 0.031 0.000 1.083 11 L CA 1.228 56.083 54.840 0.025 0.000 0.752 11 L CB -0.376 41.691 42.059 0.014 0.000 0.899 11 L HN 0.102 nan 8.230 nan 0.000 0.433 12 Q N -0.344 119.475 119.800 0.031 0.000 2.119 12 Q HA -0.113 4.234 4.340 0.011 0.000 0.201 12 Q C 2.375 178.395 176.000 0.033 0.000 0.972 12 Q CA 1.294 57.112 55.803 0.025 0.000 0.847 12 Q CB -0.396 28.354 28.738 0.019 0.000 0.903 12 Q HN 0.600 nan 8.270 nan 0.000 0.433 13 G N 2.073 110.909 108.800 0.060 0.000 2.446 13 G HA2 -0.269 3.698 3.960 0.011 0.000 0.217 13 G HA3 -0.269 3.698 3.960 0.011 0.000 0.217 13 G C 1.559 176.561 174.900 0.171 0.000 1.168 13 G CA 1.241 46.404 45.100 0.104 0.000 0.771 13 G HN 0.500 nan 8.290 nan 0.000 0.551 14 I N -0.881 119.776 120.570 0.144 0.000 2.361 14 I HA 0.036 4.213 4.170 0.011 0.000 0.251 14 I C 2.412 178.597 176.117 0.113 0.000 1.133 14 I CA 2.051 63.442 61.300 0.152 0.000 1.413 14 I CB -0.219 37.815 38.000 0.055 0.000 1.073 14 I HN 0.129 nan 8.210 nan 0.000 0.424 15 K N 0.585 121.022 120.400 0.061 0.000 2.097 15 K HA -0.191 4.136 4.320 0.011 0.000 0.206 15 K C 2.200 178.817 176.600 0.029 0.000 1.049 15 K CA 1.400 57.710 56.287 0.037 0.000 0.933 15 K CB -0.026 32.486 32.500 0.021 0.000 0.717 15 K HN 0.390 nan 8.250 nan 0.000 0.442 16 Q N -0.392 119.406 119.800 -0.003 0.000 2.119 16 Q HA -0.147 4.199 4.340 0.011 0.000 0.201 16 Q C 1.956 177.901 176.000 -0.092 0.000 0.972 16 Q CA 1.485 57.242 55.803 -0.077 0.000 0.847 16 Q CB -0.426 28.214 28.738 -0.163 0.000 0.903 16 Q HN 0.498 nan 8.270 nan 0.000 0.433 17 Y N 0.721 121.025 120.300 0.006 0.000 2.200 17 Y HA -0.151 4.406 4.550 0.010 0.000 0.290 17 Y C 2.595 178.498 175.900 0.005 0.000 1.137 17 Y CA 1.150 59.251 58.100 0.002 0.000 1.163 17 Y CB 0.066 38.518 38.460 -0.014 0.000 0.988 17 Y HN 0.063 nan 8.280 nan 0.000 0.518 18 R N -0.051 120.537 120.500 0.147 0.000 2.092 18 R HA -0.193 4.154 4.340 0.011 0.000 0.231 18 R C 2.196 178.531 176.300 0.058 0.000 1.119 18 R CA 1.599 57.746 56.100 0.077 0.000 0.970 18 R CB -0.250 30.077 30.300 0.045 0.000 0.864 18 R HN 0.421 nan 8.270 nan 0.000 0.440 19 E N 0.613 120.852 120.200 0.064 0.000 2.077 19 E HA -0.201 4.156 4.350 0.011 0.000 0.193 19 E C 1.870 178.571 176.600 0.168 0.000 0.989 19 E CA 1.258 57.715 56.400 0.096 0.000 0.800 19 E CB -0.032 29.725 29.700 0.094 0.000 0.746 19 E HN 0.364 nan 8.360 nan 0.000 0.452 20 A N 0.940 123.836 122.820 0.126 0.000 1.902 20 A HA -0.126 4.201 4.320 0.011 0.000 0.217 20 A C 2.171 179.846 177.584 0.153 0.000 1.181 20 A CA 1.088 53.214 52.037 0.149 0.000 0.623 20 A CB -0.622 18.425 19.000 0.078 0.000 0.818 20 A HN 0.344 nan 8.150 nan 0.000 0.443 21 L N -0.540 120.744 121.223 0.101 0.000 2.456 21 L HA -0.127 4.219 4.340 0.011 0.000 0.224 21 L C 2.254 179.121 176.870 -0.004 0.000 1.148 21 L CA 0.769 55.644 54.840 0.057 0.000 0.825 21 L CB -0.378 41.709 42.059 0.047 0.000 0.937 21 L HN 0.483 nan 8.230 nan 0.000 0.450 22 E N -0.924 119.245 120.200 -0.052 0.000 2.204 22 E HA -0.197 4.160 4.350 0.011 0.000 0.195 22 E C 1.338 177.713 176.600 -0.375 0.000 0.990 22 E CA 1.292 57.537 56.400 -0.258 0.000 0.821 22 E CB 0.135 29.568 29.700 -0.445 0.000 0.750 22 E HN 0.563 nan 8.360 nan 0.000 0.477 23 Y N -1.102 119.201 120.300 0.004 0.000 2.638 23 Y HA 0.097 4.653 4.550 0.011 0.000 0.275 23 Y C 0.598 176.501 175.900 0.004 0.000 1.122 23 Y CA -0.404 57.697 58.100 0.002 0.000 1.266 23 Y CB 1.025 39.485 38.460 -0.001 0.000 1.317 23 Y HN -0.163 nan 8.280 nan 0.000 0.501 24 V N -1.010 118.998 119.914 0.158 0.000 2.540 24 V HA 0.531 4.658 4.120 0.011 0.000 0.302 24 V C -0.779 175.350 176.094 0.059 0.000 1.035 24 V CA -1.374 60.983 62.300 0.096 0.000 0.873 24 V CB 1.874 33.749 31.823 0.087 0.000 0.992 24 V HN 0.038 nan 8.190 nan 0.000 0.428 25 K N 5.230 125.653 120.400 0.039 0.000 2.363 25 K HA 0.562 4.889 4.320 0.011 0.000 0.240 25 K C -0.905 175.709 176.600 0.024 0.000 1.169 25 K CA -0.022 56.280 56.287 0.024 0.000 1.131 25 K CB 0.337 32.844 32.500 0.013 0.000 1.771 25 K HN 0.703 nan 8.250 nan 0.000 0.380 26 L N 2.813 124.055 121.223 0.031 0.000 2.262 26 L HA 0.284 4.631 4.340 0.011 0.000 0.288 26 L C -1.692 175.190 176.870 0.020 0.000 1.035 26 L CA -2.176 52.681 54.840 0.028 0.000 0.820 26 L CB 1.296 43.380 42.059 0.040 0.000 1.204 26 L HN 0.186 nan 8.230 nan 0.000 0.424 27 P HA -0.194 nan 4.420 nan 0.000 0.217 27 P C 1.716 179.010 177.300 -0.009 0.000 1.148 27 P CA 0.761 63.859 63.100 -0.003 0.000 0.828 27 P CB 0.393 32.091 31.700 -0.004 0.000 0.783 28 V N -0.534 119.381 119.914 0.001 0.000 2.407 28 V HA -0.223 3.904 4.120 0.011 0.000 0.248 28 V C 2.038 178.123 176.094 -0.015 0.000 1.055 28 V CA 1.683 63.980 62.300 -0.004 0.000 1.049 28 V CB -1.001 30.829 31.823 0.012 0.000 0.662 28 V HN 0.003 nan 8.190 nan 0.000 0.455 29 L N 0.147 121.381 121.223 0.018 0.000 2.056 29 L HA -0.045 4.301 4.340 0.011 0.000 0.207 29 L C 2.818 179.655 176.870 -0.055 0.000 1.078 29 L CA 1.534 56.395 54.840 0.035 0.000 0.749 29 L CB -0.952 41.194 42.059 0.145 0.000 0.901 29 L HN 0.415 nan 8.230 nan 0.000 0.433 30 A N 0.229 123.027 122.820 -0.037 0.000 1.969 30 A HA -0.227 4.100 4.320 0.011 0.000 0.218 30 A C 2.301 179.821 177.584 -0.106 0.000 1.169 30 A CA 1.794 53.792 52.037 -0.065 0.000 0.635 30 A CB -0.333 18.643 19.000 -0.040 0.000 0.810 30 A HN 0.223 nan 8.150 nan 0.000 0.445 31 K N 0.428 120.771 120.400 -0.095 0.000 2.057 31 K HA -0.020 4.307 4.320 0.011 0.000 0.207 31 K C 1.548 178.042 176.600 -0.176 0.000 1.049 31 K CA 1.640 57.861 56.287 -0.109 0.000 0.931 31 K CB -0.572 31.886 32.500 -0.071 0.000 0.714 31 K HN 0.487 nan 8.250 nan 0.000 0.440 32 I N 0.280 120.712 120.570 -0.230 0.000 2.226 32 I HA -0.254 3.923 4.170 0.011 0.000 0.245 32 I C 2.255 178.097 176.117 -0.458 0.000 1.100 32 I CA 0.915 62.000 61.300 -0.358 0.000 1.374 32 I CB -0.195 37.509 38.000 -0.494 0.000 1.057 32 I HN 0.165 nan 8.210 nan 0.000 0.413 33 L N 0.564 121.525 121.223 -0.437 0.000 2.079 33 L HA -0.281 4.066 4.340 0.011 0.000 0.210 33 L C 2.586 179.288 176.870 -0.280 0.000 1.081 33 L CA 1.685 56.317 54.840 -0.347 0.000 0.752 33 L CB -0.361 41.581 42.059 -0.196 0.000 0.896 33 L HN 0.360 nan 8.230 nan 0.000 0.433 34 E N -0.222 119.834 120.200 -0.239 0.000 2.077 34 E HA -0.257 4.100 4.350 0.011 0.000 0.193 34 E C 1.604 178.025 176.600 -0.299 0.000 0.989 34 E CA 1.544 57.816 56.400 -0.214 0.000 0.800 34 E CB 0.157 29.762 29.700 -0.159 0.000 0.746 34 E HN 0.448 nan 8.360 nan 0.000 0.452 35 D N 0.441 120.624 120.400 -0.363 0.000 2.117 35 D HA -0.149 4.498 4.640 0.011 0.000 0.198 35 D C 1.850 177.605 176.300 -0.909 0.000 0.982 35 D CA 0.847 54.523 54.000 -0.540 0.000 0.828 35 D CB -0.172 40.354 40.800 -0.457 0.000 0.967 35 D HN 0.206 nan 8.370 nan 0.000 0.464 36 E N 1.057 120.836 120.200 -0.701 0.000 2.118 36 E HA -0.182 4.174 4.350 0.011 0.000 0.195 36 E C 1.946 178.319 176.600 -0.379 0.000 0.992 36 E CA 0.702 56.776 56.400 -0.543 0.000 0.804 36 E CB -0.327 29.205 29.700 -0.280 0.000 0.741 36 E HN 0.547 nan 8.360 nan 0.000 0.458 37 E N 0.713 120.713 120.200 -0.334 0.000 2.110 37 E HA -0.154 4.202 4.350 0.011 0.000 0.193 37 E C 2.077 178.481 176.600 -0.327 0.000 0.988 37 E CA 0.830 57.078 56.400 -0.253 0.000 0.804 37 E CB -0.034 29.550 29.700 -0.194 0.000 0.745 37 E HN 0.147 nan 8.360 nan 0.000 0.458 38 K N -0.128 119.978 120.400 -0.490 0.000 2.116 38 K HA -0.086 4.241 4.320 0.011 0.000 0.203 38 K C 1.924 177.954 176.600 -0.951 0.000 1.052 38 K CA 0.838 56.673 56.287 -0.753 0.000 0.952 38 K CB 0.005 31.975 32.500 -0.882 0.000 0.729 38 K HN 0.292 nan 8.250 nan 0.000 0.446 39 H N 0.096 118.741 119.070 -0.707 0.000 2.319 39 H HA -0.143 4.420 4.556 0.011 0.000 0.299 39 H C 2.164 177.366 175.328 -0.210 0.000 1.092 39 H CA 1.398 57.206 56.048 -0.399 0.000 1.302 39 H CB -0.025 29.631 29.762 -0.176 0.000 1.373 39 H HN 0.114 nan 8.280 nan 0.000 0.497 40 I N 0.730 121.257 120.570 -0.071 0.000 2.226 40 I HA -0.264 3.913 4.170 0.011 0.000 0.245 40 I C 2.731 178.823 176.117 -0.043 0.000 1.100 40 I CA 1.457 62.733 61.300 -0.041 0.000 1.374 40 I CB -0.206 37.761 38.000 -0.056 0.000 1.057 40 I HN 0.378 nan 8.210 nan 0.000 0.413 41 E N 0.666 120.791 120.200 -0.124 0.000 2.077 41 E HA -0.247 4.110 4.350 0.011 0.000 0.193 41 E C 2.130 178.799 176.600 0.116 0.000 0.989 41 E CA 1.492 57.865 56.400 -0.045 0.000 0.800 41 E CB -0.136 29.506 29.700 -0.096 0.000 0.746 41 E HN 0.417 nan 8.360 nan 0.000 0.452 42 W N 0.923 122.242 121.300 0.032 0.000 2.355 42 W HA -0.102 4.563 4.660 0.009 0.000 0.309 42 W C 2.256 178.778 176.519 0.004 0.000 1.206 42 W CA 0.492 57.850 57.345 0.020 0.000 1.284 42 W CB -1.152 28.325 29.460 0.029 0.000 1.145 42 W HN 0.188 nan 8.180 nan 0.000 0.502 43 L N 0.166 121.520 121.223 0.218 0.000 2.046 43 L HA -0.211 4.136 4.340 0.011 0.000 0.208 43 L C 2.316 179.222 176.870 0.061 0.000 1.077 43 L CA 1.598 56.499 54.840 0.103 0.000 0.747 43 L CB -0.947 41.148 42.059 0.059 0.000 0.896 43 L HN -0.007 nan 8.230 nan 0.000 0.432 44 E N -0.548 119.687 120.200 0.058 0.000 2.077 44 E HA -0.194 4.163 4.350 0.011 0.000 0.193 44 E C 2.120 178.746 176.600 0.043 0.000 0.989 44 E CA 1.753 58.174 56.400 0.035 0.000 0.800 44 E CB -0.153 29.564 29.700 0.027 0.000 0.746 44 E HN 0.430 nan 8.360 nan 0.000 0.452 45 T N 1.761 116.360 114.554 0.076 0.000 2.684 45 T HA -0.150 4.207 4.350 0.011 0.000 0.267 45 T C 2.036 176.762 174.700 0.043 0.000 1.036 45 T CA 1.489 63.630 62.100 0.068 0.000 1.148 45 T CB -0.285 68.648 68.868 0.108 0.000 0.863 45 T HN 0.348 nan 8.240 nan 0.000 0.436 46 I N -1.134 119.462 120.570 0.044 0.000 2.928 46 I HA 0.153 4.330 4.170 0.011 0.000 0.266 46 I C 1.800 177.913 176.117 -0.006 0.000 1.234 46 I CA 1.016 62.326 61.300 0.016 0.000 1.483 46 I CB -0.491 37.518 38.000 0.015 0.000 1.097 46 I HN 0.137 nan 8.210 nan 0.000 0.455 47 L N 1.667 122.885 121.223 -0.010 0.000 2.492 47 L HA 0.345 4.692 4.340 0.011 0.000 0.223 47 L C 1.239 178.103 176.870 -0.010 0.000 1.132 47 L CA 0.689 55.514 54.840 -0.025 0.000 0.850 47 L CB -0.588 41.452 42.059 -0.032 0.000 0.966 47 L HN 0.643 nan 8.230 nan 0.000 0.454 48 G N 0.000 108.801 108.800 0.002 0.000 5.446 48 G HA2 0.000 3.967 3.960 0.011 0.000 0.244 48 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 48 G CA 0.000 45.103 45.100 0.005 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925