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 2b63_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEc SSKLSLSRTD AVRCKDcGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.578 177.584 -0.010 0.000 1.274 25 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 25 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 26 T N 0.091 114.639 114.554 -0.010 0.000 0.541 26 T HA 0.122 4.472 4.350 -0.000 0.000 0.774 26 T C -0.247 174.441 174.700 -0.021 0.000 0.992 26 T CA 1.102 63.192 62.100 -0.016 0.000 4.077 26 T CB -0.971 67.884 68.868 -0.021 0.000 2.303 26 T HN 2.282 nan 8.240 nan 0.000 0.398 27 L N -2.092 119.113 121.223 -0.030 0.000 3.041 27 L HA 0.865 5.205 4.340 -0.000 0.000 0.278 27 L C -0.633 176.195 176.870 -0.069 0.000 1.051 27 L CA -1.273 53.543 54.840 -0.039 0.000 0.957 27 L CB 1.484 43.535 42.059 -0.014 0.000 1.538 27 L HN 0.555 nan 8.230 nan 0.000 0.393 28 K N -0.743 119.600 120.400 -0.096 0.000 3.399 28 K HA 0.434 4.754 4.320 -0.000 0.000 0.266 28 K C -0.263 176.332 176.600 -0.008 0.000 1.604 28 K CA -0.003 56.164 56.287 -0.199 0.000 1.249 28 K CB -0.012 32.174 32.500 -0.524 0.000 2.455 28 K HN 0.642 nan 8.250 nan 0.000 0.543 29 Y N 0.628 120.933 120.300 0.009 0.000 2.453 29 Y HA 0.537 5.087 4.550 -0.000 0.000 0.344 29 Y C 0.679 176.585 175.900 0.010 0.000 1.323 29 Y CA -1.097 57.009 58.100 0.010 0.000 1.526 29 Y CB 0.873 39.339 38.460 0.011 0.000 1.603 29 Y HN 0.039 nan 8.280 nan 0.000 0.563 30 I N 0.327 121.016 120.570 0.199 0.000 2.775 30 I HA 0.134 4.304 4.170 -0.000 0.000 0.295 30 I C -0.862 175.300 176.117 0.075 0.000 1.287 30 I CA -0.768 60.594 61.300 0.104 0.000 1.029 30 I CB 1.991 40.034 38.000 0.070 0.000 1.282 30 I HN 0.652 nan 8.210 nan 0.000 0.426 31 C N 3.570 122.907 119.300 0.063 0.000 2.741 31 C HA 0.380 4.840 4.460 -0.000 0.000 0.403 31 C C 1.906 176.914 174.990 0.029 0.000 1.282 31 C CA 0.586 59.638 59.018 0.057 0.000 2.053 31 C CB 0.706 28.482 27.740 0.060 0.000 2.731 31 C HN 0.979 nan 8.230 nan 0.000 0.680 32 A N 2.103 124.930 122.820 0.012 0.000 1.970 32 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 32 A C 1.869 179.426 177.584 -0.046 0.000 1.170 32 A CA 1.684 53.706 52.037 -0.025 0.000 0.645 32 A CB -0.232 18.739 19.000 -0.049 0.000 0.816 32 A HN 0.966 nan 8.150 nan 0.000 0.447 33 E N -1.336 118.829 120.200 -0.059 0.000 2.520 33 E HA 0.033 4.383 4.350 -0.000 0.000 0.201 33 E C 1.181 177.772 176.600 -0.015 0.000 0.894 33 E CA 0.491 56.854 56.400 -0.061 0.000 1.161 33 E CB 0.011 29.632 29.700 -0.131 0.000 1.137 33 E HN 0.620 nan 8.360 nan 0.000 0.510 34 c N 2.851 121.460 118.600 0.014 0.000 2.327 34 c HA 0.259 4.829 4.570 -0.000 0.000 0.401 34 c C 0.768 174.877 174.090 0.032 0.000 1.297 34 c CA -1.325 55.025 56.329 0.035 0.000 1.628 34 c CB -2.526 40.026 42.510 0.069 0.000 1.787 34 c HN 0.182 nan 8.230 nan 0.000 0.590 35 S N 1.477 117.190 115.700 0.021 0.000 4.080 35 S HA 0.141 4.611 4.470 -0.000 0.000 0.487 35 S C 0.223 174.839 174.600 0.026 0.000 0.925 35 S CA 0.871 59.085 58.200 0.023 0.000 1.594 35 S CB -1.089 62.119 63.200 0.014 0.000 0.960 35 S HN 1.403 nan 8.310 nan 0.000 0.565 36 S N 1.534 117.254 115.700 0.034 0.000 2.652 36 S HA 0.426 4.896 4.470 -0.000 0.000 0.273 36 S C -0.729 173.893 174.600 0.037 0.000 1.172 36 S CA -1.399 56.819 58.200 0.031 0.000 1.009 36 S CB 0.772 63.989 63.200 0.028 0.000 1.094 36 S HN 0.656 nan 8.310 nan 0.000 0.471 37 K N 1.539 121.957 120.400 0.030 0.000 2.569 37 K HA 0.014 4.334 4.320 -0.000 0.000 0.280 37 K C 0.326 176.938 176.600 0.021 0.000 0.984 37 K CA 0.063 56.365 56.287 0.026 0.000 1.064 37 K CB 0.194 32.700 32.500 0.010 0.000 0.866 37 K HN 0.574 nan 8.250 nan 0.000 0.492 38 L N 1.299 122.534 121.223 0.021 0.000 2.920 38 L HA 0.249 4.589 4.340 -0.000 0.000 0.168 38 L C -0.204 176.644 176.870 -0.037 0.000 1.141 38 L CA 0.830 55.678 54.840 0.013 0.000 0.859 38 L CB 0.109 42.201 42.059 0.055 0.000 1.398 38 L HN 0.801 nan 8.230 nan 0.000 0.517 39 S N -1.033 114.608 115.700 -0.098 0.000 3.294 39 S HA 0.003 4.473 4.470 -0.000 0.000 0.853 39 S C -0.663 173.851 174.600 -0.143 0.000 1.111 39 S CA 0.588 58.654 58.200 -0.223 0.000 1.104 39 S CB -0.892 62.210 63.200 -0.163 0.000 0.765 39 S HN 0.649 nan 8.310 nan 0.000 0.265 40 L N 1.536 122.648 121.223 -0.186 0.000 2.861 40 L HA 0.740 5.080 4.340 -0.000 0.000 0.288 40 L C -0.303 176.530 176.870 -0.063 0.000 0.892 40 L CA -0.257 54.541 54.840 -0.071 0.000 1.076 40 L CB 1.246 43.311 42.059 0.010 0.000 1.642 40 L HN 1.216 nan 8.230 nan 0.000 0.344 41 S N -1.395 114.304 115.700 -0.002 0.000 2.755 41 S HA 0.507 4.977 4.470 -0.000 0.000 0.286 41 S C -1.311 173.310 174.600 0.034 0.000 1.207 41 S CA -1.137 57.070 58.200 0.012 0.000 0.892 41 S CB 1.368 64.564 63.200 -0.007 0.000 1.240 41 S HN 0.501 nan 8.310 nan 0.000 0.525 42 R N 1.147 121.664 120.500 0.028 0.000 2.523 42 R HA 0.293 4.633 4.340 -0.000 0.000 0.281 42 R C 0.464 176.778 176.300 0.023 0.000 0.969 42 R CA 1.211 57.327 56.100 0.028 0.000 1.093 42 R CB -0.716 29.596 30.300 0.020 0.000 0.917 42 R HN 0.842 nan 8.270 nan 0.000 0.408 43 T N 0.035 114.604 114.554 0.025 0.000 8.709 43 T HA -0.185 4.165 4.350 -0.000 0.000 0.337 43 T C 0.365 175.077 174.700 0.020 0.000 1.937 43 T CA 1.706 63.818 62.100 0.020 0.000 2.878 43 T CB -0.855 68.022 68.868 0.014 0.000 2.537 43 T HN 0.742 nan 8.240 nan 0.000 1.198 44 D N 2.123 122.537 120.400 0.024 0.000 2.396 44 D HA 0.422 5.062 4.640 -0.000 0.000 0.255 44 D C 1.152 177.468 176.300 0.027 0.000 1.224 44 D CA 1.160 55.174 54.000 0.022 0.000 0.894 44 D CB -0.677 40.135 40.800 0.020 0.000 0.939 44 D HN 1.066 nan 8.370 nan 0.000 0.506 45 A N -1.183 121.653 122.820 0.027 0.000 6.325 45 A HA -0.223 4.097 4.320 -0.000 0.000 0.352 45 A C 0.165 177.772 177.584 0.038 0.000 1.933 45 A CA 0.106 52.159 52.037 0.026 0.000 0.613 45 A CB -0.555 18.457 19.000 0.020 0.000 1.856 45 A HN 0.202 nan 8.150 nan 0.000 0.410 46 V N 1.044 120.978 119.914 0.033 0.000 2.792 46 V HA 0.329 4.449 4.120 -0.000 0.000 0.360 46 V C 0.709 176.824 176.094 0.036 0.000 1.306 46 V CA 0.500 62.824 62.300 0.041 0.000 1.245 46 V CB -0.186 31.652 31.823 0.026 0.000 1.382 46 V HN 0.800 nan 8.190 nan 0.000 0.636 47 R N -0.519 120.002 120.500 0.036 0.000 3.067 47 R HA 0.775 5.115 4.340 -0.000 0.000 0.222 47 R C -0.713 175.612 176.300 0.043 0.000 1.551 47 R CA -0.340 55.777 56.100 0.030 0.000 1.034 47 R CB 1.655 31.962 30.300 0.012 0.000 1.889 47 R HN 0.417 nan 8.270 nan 0.000 0.526 48 C N -0.044 119.276 119.300 0.034 0.000 3.108 48 C HA 0.480 4.940 4.460 -0.000 0.000 0.321 48 C C -1.213 173.793 174.990 0.026 0.000 1.357 48 C CA -0.820 58.223 59.018 0.042 0.000 1.562 48 C CB 1.638 29.413 27.740 0.059 0.000 2.003 48 C HN 0.510 nan 8.230 nan 0.000 0.460 49 K N 2.995 123.412 120.400 0.029 0.000 2.183 49 K HA 0.378 4.698 4.320 -0.000 0.000 0.272 49 K C -0.009 176.601 176.600 0.017 0.000 1.113 49 K CA 0.777 57.075 56.287 0.019 0.000 0.949 49 K CB 0.216 32.727 32.500 0.019 0.000 1.365 49 K HN 0.895 nan 8.250 nan 0.000 0.420 50 D N -0.007 120.397 120.400 0.007 0.000 5.182 50 D HA -0.223 4.417 4.640 -0.000 0.000 0.136 50 D C -0.825 175.465 176.300 -0.016 0.000 0.593 50 D CA 1.258 55.258 54.000 0.001 0.000 1.018 50 D CB -0.987 39.822 40.800 0.014 0.000 0.765 50 D HN 0.550 nan 8.370 nan 0.000 0.584 51 c N 2.805 121.408 118.600 0.006 0.000 2.625 51 c HA 0.585 5.155 4.570 -0.000 0.000 0.398 51 c C 2.201 176.240 174.090 -0.084 0.000 1.405 51 c CA 0.086 56.404 56.329 -0.018 0.000 1.398 51 c CB -1.104 41.513 42.510 0.178 0.000 2.318 51 c HN 0.571 nan 8.230 nan 0.000 0.623 52 G N 2.695 111.370 108.800 -0.209 0.000 2.628 52 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 52 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 52 G C 0.657 175.507 174.900 -0.083 0.000 1.240 52 G CA 0.921 45.931 45.100 -0.150 0.000 0.792 52 G HN 1.009 nan 8.290 nan 0.000 0.593 53 H N 0.740 119.813 119.070 0.005 0.000 2.104 53 H HA -0.121 4.435 4.556 0.000 0.000 0.298 53 H C 0.267 175.595 175.328 0.001 0.000 0.809 53 H CA 0.936 56.986 56.048 0.002 0.000 0.987 53 H CB -0.790 28.974 29.762 0.003 0.000 1.542 53 H HN 0.481 nan 8.280 nan 0.000 0.279 54 R N 4.145 124.696 120.500 0.085 0.000 2.605 54 R HA 0.176 4.516 4.340 -0.000 0.000 0.271 54 R C 1.627 177.951 176.300 0.039 0.000 1.418 54 R CA 0.274 56.402 56.100 0.048 0.000 1.102 54 R CB 0.186 30.500 30.300 0.024 0.000 1.131 54 R HN 0.578 nan 8.270 nan 0.000 0.554 55 I N -1.603 118.988 120.570 0.035 0.000 3.357 55 I HA 0.186 4.356 4.170 -0.000 0.000 0.267 55 I C -0.287 175.812 176.117 -0.029 0.000 1.061 55 I CA -0.609 60.692 61.300 0.003 0.000 1.727 55 I CB -0.124 37.881 38.000 0.009 0.000 1.756 55 I HN 0.239 nan 8.210 nan 0.000 0.402 56 L N 2.602 123.819 121.223 -0.010 0.000 0.722 56 L HA -0.184 4.156 4.340 -0.000 0.000 0.359 56 L C -0.251 176.569 176.870 -0.083 0.000 1.004 56 L CA 0.086 54.910 54.840 -0.027 0.000 1.220 56 L CB -0.789 41.244 42.059 -0.043 0.000 0.106 56 L HN 0.393 nan 8.230 nan 0.000 0.138 57 L N 2.129 123.327 121.223 -0.041 0.000 2.783 57 L HA 0.492 4.832 4.340 -0.000 0.000 0.205 57 L C 1.138 177.986 176.870 -0.037 0.000 1.985 57 L CA -0.526 54.286 54.840 -0.047 0.000 2.546 57 L CB 0.329 42.386 42.059 -0.003 0.000 2.829 57 L HN 0.716 nan 8.230 nan 0.000 0.614 58 K N -0.809 119.616 120.400 0.042 0.000 2.618 58 K HA 0.297 4.617 4.320 -0.000 0.000 0.205 58 K C -0.540 176.138 176.600 0.130 0.000 1.445 58 K CA 0.430 56.801 56.287 0.140 0.000 1.034 58 K CB 1.273 33.828 32.500 0.092 0.000 1.209 58 K HN 0.626 nan 8.250 nan 0.000 0.627 59 A N 1.926 124.796 122.820 0.083 0.000 2.484 59 A HA -0.252 4.068 4.320 -0.000 0.000 0.676 59 A C 0.177 177.794 177.584 0.055 0.000 0.757 59 A CA 1.008 53.082 52.037 0.062 0.000 0.894 59 A CB -0.547 18.489 19.000 0.060 0.000 3.675 59 A HN 0.598 nan 8.150 nan 0.000 0.549 60 R N 0.230 120.755 120.500 0.043 0.000 3.264 60 R HA 0.187 4.527 4.340 -0.000 0.000 0.283 60 R C 0.412 176.736 176.300 0.041 0.000 1.014 60 R CA 1.409 57.533 56.100 0.041 0.000 1.177 60 R CB -0.031 30.291 30.300 0.036 0.000 1.151 60 R HN 0.918 nan 8.270 nan 0.000 0.517 61 T N 0.462 115.040 114.554 0.040 0.000 2.940 61 T HA 0.229 4.579 4.350 -0.000 0.000 0.288 61 T C 0.613 175.331 174.700 0.031 0.000 1.033 61 T CA -0.834 61.287 62.100 0.035 0.000 1.033 61 T CB 1.818 70.707 68.868 0.036 0.000 1.079 61 T HN 0.437 nan 8.240 nan 0.000 0.496 62 K N 0.575 120.989 120.400 0.024 0.000 2.025 62 K HA 0.003 4.323 4.320 -0.000 0.000 0.207 62 K C 0.926 177.540 176.600 0.024 0.000 1.049 62 K CA 0.823 57.122 56.287 0.020 0.000 0.933 62 K CB 0.008 32.517 32.500 0.014 0.000 0.714 62 K HN 0.528 nan 8.250 nan 0.000 0.438 63 R N 1.567 122.081 120.500 0.024 0.000 2.698 63 R HA 0.060 4.400 4.340 -0.000 0.000 0.266 63 R C -0.435 175.888 176.300 0.038 0.000 1.026 63 R CA -0.131 55.985 56.100 0.026 0.000 1.102 63 R CB -0.081 30.233 30.300 0.022 0.000 0.978 63 R HN -0.030 nan 8.270 nan 0.000 0.436 64 L N 2.321 123.569 121.223 0.041 0.000 2.397 64 L HA 0.253 4.593 4.340 -0.000 0.000 0.271 64 L C 0.158 177.075 176.870 0.079 0.000 1.148 64 L CA -0.983 53.893 54.840 0.059 0.000 0.825 64 L CB 1.231 43.321 42.059 0.052 0.000 1.117 64 L HN 0.532 nan 8.230 nan 0.000 0.456 65 V N 0.555 120.551 119.914 0.138 0.000 2.398 65 V HA 0.449 4.569 4.120 -0.000 0.000 0.286 65 V C -0.319 175.944 176.094 0.282 0.000 1.026 65 V CA -0.789 61.617 62.300 0.177 0.000 0.868 65 V CB 1.221 33.217 31.823 0.289 0.000 0.982 65 V HN 0.848 nan 8.190 nan 0.000 0.443 66 Q N 2.680 122.560 119.800 0.132 0.000 2.227 66 Q HA 0.684 5.024 4.340 -0.000 0.000 0.245 66 Q C -1.812 174.271 176.000 0.138 0.000 0.926 66 Q CA -0.530 55.385 55.803 0.185 0.000 0.895 66 Q CB 1.589 30.366 28.738 0.065 0.000 1.230 66 Q HN 0.766 nan 8.270 nan 0.000 0.450 67 F N 0.737 120.688 119.950 0.002 0.000 2.588 67 F HA 0.290 4.817 4.527 -0.000 0.000 0.310 67 F C -0.642 175.159 175.800 0.001 0.000 1.082 67 F CA -1.032 56.969 58.000 0.001 0.000 0.929 67 F CB 1.803 40.804 39.000 0.001 0.000 1.254 67 F HN 0.487 nan 8.300 nan 0.000 0.455 68 E N 0.532 120.828 120.200 0.159 0.000 2.338 68 E HA 0.496 4.846 4.350 -0.000 0.000 0.272 68 E C 0.162 176.832 176.600 0.117 0.000 1.029 68 E CA -0.117 56.338 56.400 0.093 0.000 0.872 68 E CB 1.077 30.806 29.700 0.047 0.000 1.015 68 E HN 0.639 nan 8.360 nan 0.000 0.417 69 A N 3.390 126.256 122.820 0.077 0.000 2.095 69 A HA 0.070 4.390 4.320 -0.000 0.000 0.212 69 A C 0.798 178.408 177.584 0.044 0.000 1.162 69 A CA 0.204 52.278 52.037 0.060 0.000 0.753 69 A CB 0.012 19.037 19.000 0.041 0.000 0.840 69 A HN 0.432 nan 8.150 nan 0.000 0.468 70 R N 0.000 120.523 120.500 0.039 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R CA 0.000 56.117 56.100 0.029 0.000 0.921 70 R CB 0.000 30.314 30.300 0.023 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535