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 2c55_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQSRPEPTAP PEESFRFGEE TTTPSQKQEP IDKELYPLAS LRSLFGSDPS DATA SEQUENCE SQ 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 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1 L CA 0.000 54.841 54.840 0.002 0.000 0.813 1 L CB 0.000 42.062 42.059 0.006 0.000 0.961 2 Q N 1.962 121.760 119.800 -0.002 0.000 2.837 2 Q HA 0.198 4.536 4.340 -0.003 0.000 0.235 2 Q C -0.333 175.666 176.000 -0.002 0.000 1.348 2 Q CA -0.114 55.688 55.803 -0.003 0.000 0.990 2 Q CB -0.368 28.367 28.738 -0.004 0.000 1.570 2 Q HN 0.229 8.497 8.270 -0.003 0.000 0.575 3 S N 1.505 117.205 115.700 -0.000 0.000 2.677 3 S HA 0.223 4.693 4.470 0.001 0.000 0.290 3 S C -0.904 173.696 174.600 -0.000 0.000 1.124 3 S CA -0.695 57.506 58.200 0.001 0.000 1.017 3 S CB 1.348 64.551 63.200 0.005 0.000 1.215 3 S HN -0.241 8.030 8.310 -0.000 0.039 0.524 4 R N 2.918 123.418 120.500 0.001 0.000 2.439 4 R HA 0.432 4.770 4.340 -0.002 0.000 0.310 4 R C -2.194 174.105 176.300 -0.002 0.000 0.955 4 R CA -2.266 53.833 56.100 -0.001 0.000 0.853 4 R CB 1.008 31.308 30.300 -0.001 0.000 1.171 4 R HN 0.059 8.331 8.270 0.003 0.000 0.449 5 P HA 0.265 4.681 4.420 -0.006 0.000 0.293 5 P C -1.059 176.236 177.300 -0.008 0.000 1.313 5 P CA -0.351 62.745 63.100 -0.007 0.000 0.787 5 P CB 1.335 33.030 31.700 -0.008 0.000 0.910 6 E N 3.209 123.404 120.200 -0.008 0.000 2.042 6 E HA -0.017 4.328 4.350 -0.008 0.000 0.189 6 E C -1.092 175.501 176.600 -0.013 0.000 0.974 6 E CA 0.805 57.199 56.400 -0.010 0.000 0.806 6 E CB -0.537 29.157 29.700 -0.010 0.000 0.769 6 E HN 0.632 8.987 8.360 -0.008 0.000 0.451 7 P HA 0.269 4.678 4.420 -0.018 0.000 0.281 7 P C -1.669 175.622 177.300 -0.016 0.000 1.281 7 P CA -0.778 62.311 63.100 -0.018 0.000 0.811 7 P CB 0.726 32.413 31.700 -0.022 0.000 1.154 8 T N 1.402 115.946 114.554 -0.017 0.000 2.886 8 T HA 0.100 4.441 4.350 -0.015 0.000 0.292 8 T C -0.964 173.726 174.700 -0.016 0.000 1.012 8 T CA -0.530 61.561 62.100 -0.015 0.000 0.982 8 T CB 1.679 70.540 68.868 -0.012 0.000 1.018 8 T HN -0.131 8.099 8.240 -0.017 0.000 0.451 9 A N 5.766 128.576 122.820 -0.017 0.000 2.433 9 A HA -0.140 4.169 4.320 -0.018 0.000 0.685 9 A C -2.270 175.300 177.584 -0.023 0.000 0.139 9 A CA -0.671 51.355 52.037 -0.018 0.000 0.035 9 A CB -0.945 18.047 19.000 -0.014 0.000 3.969 9 A HN -0.146 7.994 8.150 -0.016 0.000 0.547 10 P HA -0.121 4.268 4.420 -0.053 0.000 0.172 10 P C -1.703 175.574 177.300 -0.039 0.000 0.821 10 P CA -0.180 62.895 63.100 -0.042 0.000 1.150 10 P CB -0.532 31.144 31.700 -0.041 0.000 1.263 11 P HA 0.197 4.608 4.420 -0.016 0.000 0.208 11 P C -1.217 176.065 177.300 -0.030 0.000 1.837 11 P CA -0.991 62.093 63.100 -0.028 0.000 0.953 11 P CB -0.804 30.880 31.700 -0.026 0.000 1.870 12 E N 0.801 120.972 120.200 -0.048 0.000 2.405 12 E HA 0.130 4.435 4.350 -0.075 0.000 0.214 12 E C -1.138 175.544 176.600 0.136 0.000 1.101 12 E CA -0.298 56.050 56.400 -0.088 0.000 1.254 12 E CB 0.024 29.520 29.700 -0.341 0.000 1.240 12 E HN -0.634 7.630 8.360 -0.047 0.068 0.439 13 E N -2.861 117.421 120.200 0.135 0.000 2.489 13 E HA 0.080 4.573 4.350 0.239 0.000 0.204 13 E C 0.265 176.968 176.600 0.173 0.000 1.006 13 E CA 0.482 56.983 56.400 0.169 0.000 0.936 13 E CB 0.091 29.845 29.700 0.090 0.000 1.002 13 E HN -0.004 8.306 8.360 0.072 0.093 0.488 14 S N -1.217 114.570 115.700 0.145 0.000 2.524 14 S HA -0.013 4.474 4.470 0.028 0.000 0.216 14 S C 1.011 175.739 174.600 0.214 0.000 0.987 14 S CA 1.501 59.741 58.200 0.067 0.000 0.909 14 S CB 0.401 63.562 63.200 -0.065 0.000 0.781 14 S HN -0.069 8.266 8.310 0.132 0.054 0.521 15 F N 0.446 120.438 119.950 0.070 0.000 2.789 15 F HA 0.187 4.794 4.527 0.134 0.000 0.300 15 F C -1.211 174.657 175.800 0.114 0.000 1.132 15 F CA 0.135 58.193 58.000 0.096 0.000 1.404 15 F CB 0.074 39.103 39.000 0.048 0.000 1.114 15 F HN -0.422 8.080 8.300 0.438 0.060 0.584 16 R N -1.172 119.355 120.500 0.047 0.000 2.694 16 R HA 0.067 4.175 4.340 -0.387 0.000 0.334 16 R C -1.391 174.943 176.300 0.056 0.000 1.143 16 R CA -0.441 55.593 56.100 -0.110 0.000 1.073 16 R CB -1.594 28.721 30.300 0.026 0.000 1.366 16 R HN 0.143 8.383 8.270 0.275 0.194 0.577 17 F N 0.300 120.200 119.950 -0.084 0.000 2.581 17 F HA 0.299 4.801 4.527 -0.041 0.000 0.278 17 F C 0.374 176.139 175.800 -0.057 0.000 1.000 17 F CA 0.636 58.610 58.000 -0.044 0.000 1.230 17 F CB 1.474 40.471 39.000 -0.004 0.000 1.008 17 F HN -0.724 7.582 8.300 0.207 0.118 0.695 18 G N -0.169 108.627 108.800 -0.007 0.000 2.572 18 G HA2 -0.253 3.728 3.960 0.036 0.000 0.216 18 G HA3 -0.253 3.345 3.960 -0.602 0.000 0.216 18 G C 0.776 175.556 174.900 -0.200 0.000 1.133 18 G CA 1.354 46.325 45.100 -0.216 0.000 0.791 18 G HN -0.106 8.429 8.290 0.407 0.000 0.538 19 E N 0.257 120.345 120.200 -0.186 0.000 2.511 19 E HA -0.122 4.135 4.350 -0.155 0.000 0.196 19 E C 0.371 176.872 176.600 -0.165 0.000 1.066 19 E CA 0.894 57.185 56.400 -0.182 0.000 0.871 19 E CB -0.059 29.500 29.700 -0.235 0.000 0.863 19 E HN 0.112 8.326 8.360 -0.170 0.044 0.520 20 E N -2.602 117.477 120.200 -0.203 0.000 2.501 20 E HA 0.114 4.382 4.350 -0.136 0.000 0.200 20 E C 0.012 176.490 176.600 -0.203 0.000 1.016 20 E CA -0.102 56.189 56.400 -0.182 0.000 0.921 20 E CB 0.419 30.013 29.700 -0.176 0.000 1.034 20 E HN -0.719 7.283 8.360 -0.258 0.203 0.468 21 T N 2.510 116.933 114.554 -0.218 0.000 3.268 21 T HA 0.197 4.429 4.350 -0.196 0.000 0.244 21 T C -0.910 173.720 174.700 -0.117 0.000 0.915 21 T CA -0.380 61.606 62.100 -0.191 0.000 0.935 21 T CB -0.749 67.989 68.868 -0.217 0.000 1.110 21 T HN -0.615 7.318 8.240 -0.215 0.179 0.573 22 T N -0.627 113.867 114.554 -0.100 0.000 3.852 22 T HA -0.327 3.984 4.350 -0.065 0.000 0.361 22 T C 0.203 174.868 174.700 -0.059 0.000 0.759 22 T CA 1.011 63.069 62.100 -0.070 0.000 1.899 22 T CB -0.671 68.163 68.868 -0.057 0.000 1.822 22 T HN -0.046 8.031 8.240 -0.110 0.098 0.778 23 T N -0.959 113.555 114.554 -0.066 0.000 2.698 23 T HA -0.037 4.287 4.350 -0.042 0.000 0.260 23 T C -1.868 172.809 174.700 -0.038 0.000 1.044 23 T CA 1.990 64.059 62.100 -0.050 0.000 1.149 23 T CB -0.848 67.986 68.868 -0.057 0.000 0.864 23 T HN 0.005 8.187 8.240 -0.082 0.008 0.419 24 P HA 0.045 4.451 4.420 -0.024 0.000 0.276 24 P C -1.287 175.997 177.300 -0.027 0.000 1.243 24 P CA -0.354 62.727 63.100 -0.032 0.000 0.768 24 P CB 0.463 32.141 31.700 -0.037 0.000 0.856 25 S N 2.644 118.333 115.700 -0.019 0.000 2.608 25 S HA 0.090 4.548 4.470 -0.020 0.000 0.291 25 S C 0.216 174.807 174.600 -0.014 0.000 1.146 25 S CA -1.291 56.899 58.200 -0.017 0.000 1.043 25 S CB 2.007 65.199 63.200 -0.013 0.000 1.037 25 S HN 0.069 8.370 8.310 -0.015 0.000 0.520 26 Q N 3.155 122.947 119.800 -0.013 0.000 2.247 26 Q HA -0.070 4.263 4.340 -0.012 0.000 0.288 26 Q C -0.698 175.298 176.000 -0.008 0.000 1.079 26 Q CA 1.122 56.919 55.803 -0.011 0.000 0.932 26 Q CB 0.340 29.071 28.738 -0.011 0.000 1.133 26 Q HN 0.314 8.576 8.270 -0.015 0.000 0.377 27 K N 1.828 122.223 120.400 -0.007 0.000 1.209 27 K HA -0.470 3.848 4.320 -0.004 0.000 0.662 27 K C -1.584 175.014 176.600 -0.003 0.000 2.557 27 K CA 0.668 56.953 56.287 -0.004 0.000 1.862 27 K CB 0.171 32.669 32.500 -0.004 0.000 2.770 27 K HN 0.317 8.562 8.250 -0.008 0.000 0.198 28 Q N -1.575 118.225 119.800 -0.000 0.000 0.611 28 Q HA -0.300 4.042 4.340 0.004 0.000 0.202 28 Q C -1.890 174.113 176.000 0.004 0.000 1.113 28 Q CA 1.132 56.937 55.803 0.003 0.000 0.197 28 Q CB 0.207 28.946 28.738 0.002 0.000 5.589 28 Q HN 0.169 8.439 8.270 -0.000 0.000 0.297 29 E N -0.100 120.106 120.200 0.010 0.000 2.255 29 E HA 0.330 4.685 4.350 0.009 0.000 0.245 29 E C -2.169 174.444 176.600 0.021 0.000 0.909 29 E CA -2.267 54.142 56.400 0.015 0.000 0.747 29 E CB 0.779 30.492 29.700 0.021 0.000 1.215 29 E HN 0.217 8.584 8.360 0.012 0.000 0.424 30 P HA 0.326 4.757 4.420 0.020 0.000 0.259 30 P C -1.784 175.530 177.300 0.023 0.000 1.530 30 P CA -0.260 62.849 63.100 0.016 0.000 1.022 30 P CB 0.503 32.206 31.700 0.005 0.000 1.514 31 I N 0.277 120.865 120.570 0.031 0.000 3.637 31 I HA 0.027 4.216 4.170 0.032 0.000 0.342 31 I C -1.360 174.801 176.117 0.074 0.000 1.545 31 I CA -0.110 61.211 61.300 0.035 0.000 1.126 31 I CB 0.012 38.019 38.000 0.012 0.000 1.375 31 I HN -0.422 7.684 8.210 0.031 0.122 0.467 32 D N -2.831 117.642 120.400 0.122 0.000 2.785 32 D HA 0.038 4.879 4.640 0.335 0.000 0.324 32 D C -1.079 175.358 176.300 0.229 0.000 1.523 32 D CA -0.293 53.879 54.000 0.287 0.000 0.789 32 D CB -0.414 40.570 40.800 0.307 0.000 1.171 32 D HN -0.196 8.138 8.370 0.088 0.089 0.447 33 K N -0.943 119.533 120.400 0.128 0.000 2.606 33 K HA 0.128 4.445 4.320 -0.005 0.000 0.199 33 K C 0.689 177.325 176.600 0.061 0.000 1.403 33 K CA 0.934 57.249 56.287 0.046 0.000 1.011 33 K CB 1.850 34.357 32.500 0.012 0.000 1.623 33 K HN -0.258 7.996 8.250 0.118 0.068 0.512 34 E N -0.898 119.337 120.200 0.058 0.000 2.479 34 E HA 0.017 4.392 4.350 0.042 0.000 0.193 34 E C 0.138 176.772 176.600 0.057 0.000 1.049 34 E CA 1.616 58.044 56.400 0.046 0.000 0.870 34 E CB 0.896 30.611 29.700 0.025 0.000 0.944 34 E HN 0.193 8.586 8.360 0.054 0.000 0.492 35 L N -3.925 117.348 121.223 0.083 0.000 3.313 35 L HA 0.220 4.588 4.340 0.047 0.000 0.320 35 L C -1.569 175.347 176.870 0.076 0.000 1.304 35 L CA -0.331 54.545 54.840 0.059 0.000 0.920 35 L CB -0.001 42.073 42.059 0.026 0.000 1.357 35 L HN -0.368 7.954 8.230 0.114 -0.023 0.602 36 Y N 1.462 121.754 120.300 -0.013 0.000 2.701 36 Y HA 0.377 4.916 4.550 -0.019 0.000 0.275 36 Y C -1.442 174.446 175.900 -0.020 0.000 1.133 36 Y CA 2.684 60.774 58.100 -0.016 0.000 1.241 36 Y CB -0.087 38.366 38.460 -0.013 0.000 1.389 36 Y HN -0.352 7.985 8.280 0.205 0.066 0.486 37 P HA -0.029 4.490 4.420 0.165 0.000 0.225 37 P C 0.112 177.462 177.300 0.083 0.000 1.148 37 P CA 2.085 65.271 63.100 0.144 0.000 0.779 37 P CB -0.598 31.148 31.700 0.076 0.000 0.780 38 L N -2.612 118.651 121.223 0.066 0.000 1.988 38 L HA -0.242 4.104 4.340 0.011 0.000 0.207 38 L C 1.944 178.791 176.870 -0.039 0.000 1.071 38 L CA 2.689 57.536 54.840 0.011 0.000 0.744 38 L CB -0.990 41.073 42.059 0.006 0.000 0.893 38 L HN -0.516 7.793 8.230 0.098 -0.020 0.433 39 A N -3.498 119.285 122.820 -0.061 0.000 2.024 39 A HA -0.227 4.003 4.320 -0.149 0.000 0.220 39 A C 2.783 180.300 177.584 -0.111 0.000 1.164 39 A CA 2.670 54.628 52.037 -0.132 0.000 0.643 39 A CB -1.025 17.836 19.000 -0.232 0.000 0.806 39 A HN -0.083 7.967 8.150 -0.041 0.075 0.451 40 S N -1.811 113.881 115.700 -0.013 0.000 2.461 40 S HA -0.070 4.401 4.470 0.002 0.000 0.228 40 S C 1.194 175.778 174.600 -0.025 0.000 1.005 40 S CA 1.791 60.001 58.200 0.018 0.000 0.942 40 S CB 0.214 63.479 63.200 0.109 0.000 0.776 40 S HN -0.207 8.061 8.310 0.039 0.065 0.514 41 L N -0.248 120.950 121.223 -0.042 0.000 2.465 41 L HA -0.043 4.304 4.340 0.012 0.000 0.224 41 L C -0.012 176.776 176.870 -0.136 0.000 1.145 41 L CA 2.089 56.908 54.840 -0.035 0.000 0.834 41 L CB 0.253 42.305 42.059 -0.012 0.000 0.944 41 L HN -0.109 7.881 8.230 -0.033 0.220 0.451 42 R N -3.708 116.582 120.500 -0.349 0.000 2.427 42 R HA 0.218 3.899 4.340 -1.098 0.000 0.262 42 R C -0.112 175.323 176.300 -1.441 0.000 0.943 42 R CA -0.942 54.569 56.100 -0.982 0.000 1.081 42 R CB -0.484 29.381 30.300 -0.726 0.000 1.166 42 R HN -0.680 7.240 8.270 -0.257 0.196 0.534 43 S N -0.915 114.532 115.700 -0.421 0.000 2.748 43 S HA 0.138 4.632 4.470 0.040 0.000 0.241 43 S C 1.731 176.534 174.600 0.339 0.000 1.064 43 S CA 1.572 59.774 58.200 0.002 0.000 0.892 43 S CB 1.600 64.802 63.200 0.004 0.000 0.810 43 S HN -0.362 7.604 8.310 -0.231 0.205 0.555 44 L N 1.168 122.518 121.223 0.211 0.000 2.465 44 L HA -0.117 4.333 4.340 0.183 0.000 0.224 44 L C 1.148 178.196 176.870 0.296 0.000 1.145 44 L CA 2.369 57.333 54.840 0.206 0.000 0.834 44 L CB -1.033 41.096 42.059 0.115 0.000 0.944 44 L HN -0.132 8.158 8.230 0.100 0.000 0.451 45 F N -3.131 116.829 119.950 0.016 0.000 2.333 45 F HA -0.192 4.343 4.527 0.013 0.000 0.300 45 F C 0.665 176.471 175.800 0.010 0.000 1.083 45 F CA -1.733 56.274 58.000 0.013 0.000 1.395 45 F CB -1.744 37.263 39.000 0.012 0.000 1.056 45 F HN -0.447 8.234 8.300 0.609 -0.016 0.529 46 G N -0.240 108.525 108.800 -0.058 0.000 3.639 46 G HA2 0.029 3.822 3.960 -0.279 0.000 0.279 46 G HA3 0.029 3.646 3.960 -0.573 0.000 0.279 46 G C -0.966 173.880 174.900 -0.090 0.000 1.312 46 G CA -0.188 44.715 45.100 -0.328 0.000 1.355 46 G HN -0.388 8.114 8.290 0.616 0.158 0.595 47 S N -2.381 113.293 115.700 -0.042 0.000 2.949 47 S HA 0.056 4.512 4.470 -0.023 0.000 0.246 47 S C -1.062 173.530 174.600 -0.014 0.000 0.899 47 S CA -0.394 57.799 58.200 -0.011 0.000 1.091 47 S CB 1.269 64.486 63.200 0.027 0.000 1.199 47 S HN -0.694 7.494 8.310 -0.038 0.099 0.507 48 D N 3.255 123.632 120.400 -0.040 0.000 2.485 48 D HA 0.336 4.969 4.640 -0.011 0.000 0.229 48 D C -1.859 174.422 176.300 -0.032 0.000 1.101 48 D CA -2.267 51.716 54.000 -0.028 0.000 0.906 48 D CB 1.044 41.826 40.800 -0.030 0.000 1.019 48 D HN -0.120 8.205 8.370 -0.074 0.000 0.516 49 P HA 0.036 4.441 4.420 -0.025 0.000 0.269 49 P C -0.277 177.013 177.300 -0.018 0.000 1.252 49 P CA -0.330 62.758 63.100 -0.020 0.000 0.780 49 P CB 0.656 32.348 31.700 -0.012 0.000 0.829 50 S N 4.784 120.470 115.700 -0.022 0.000 2.898 50 S HA -0.085 4.375 4.470 -0.017 0.000 0.324 50 S C -0.332 174.260 174.600 -0.013 0.000 1.171 50 S CA 0.887 59.077 58.200 -0.018 0.000 1.288 50 S CB -0.063 63.124 63.200 -0.021 0.000 1.490 50 S HN 0.317 8.611 8.310 -0.027 0.000 0.570 51 S N 5.906 121.600 115.700 -0.010 0.000 2.395 51 S HA 0.211 4.676 4.470 -0.007 0.000 0.207 51 S C -1.159 173.438 174.600 -0.005 0.000 1.454 51 S CA -0.153 58.043 58.200 -0.007 0.000 1.211 51 S CB 0.220 63.417 63.200 -0.006 0.000 1.093 51 S HN 0.105 8.399 8.310 -0.009 0.011 0.472 52 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 52 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 52 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 52 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 52 Q HN 0.000 8.266 8.270 -0.006 0.000 0.481