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 3mhp_1_C DATA FIRST_RESID 1 DATA SEQUENCE KTEQPLSPYT AYDDLKPPSS PSPTKP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.596 176.600 -0.007 0.000 0.988 1 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 1 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 2 T N -0.744 113.805 114.554 -0.008 0.000 2.940 2 T HA 0.069 4.389 4.350 -0.050 0.000 0.309 2 T C 0.330 175.024 174.700 -0.010 0.000 1.056 2 T CA -0.306 61.789 62.100 -0.009 0.000 1.137 2 T CB 0.383 69.245 68.868 -0.010 0.000 0.976 2 T HN 0.588 nan 8.240 nan 0.000 0.547 3 E N 2.626 122.821 120.200 -0.009 0.000 2.418 3 E HA 0.008 4.328 4.350 -0.050 0.000 0.261 3 E C -0.321 176.271 176.600 -0.013 0.000 1.070 3 E CA -0.612 55.782 56.400 -0.010 0.000 0.931 3 E CB 0.450 30.145 29.700 -0.008 0.000 0.954 3 E HN 0.659 nan 8.360 nan 0.000 0.439 4 Q N 2.129 121.920 119.800 -0.015 0.000 2.330 4 Q HA 0.100 4.410 4.340 -0.050 0.000 0.279 4 Q C -1.765 174.222 176.000 -0.021 0.000 1.024 4 Q CA -1.334 54.458 55.803 -0.019 0.000 0.900 4 Q CB 0.161 28.888 28.738 -0.019 0.000 1.221 4 Q HN 0.477 nan 8.270 nan 0.000 0.396 5 P HA -0.008 nan 4.420 nan 0.000 0.271 5 P C -0.424 176.856 177.300 -0.034 0.000 1.216 5 P CA 0.343 63.425 63.100 -0.031 0.000 0.771 5 P CB 0.697 32.372 31.700 -0.042 0.000 0.864 6 L N 0.949 122.155 121.223 -0.028 0.000 2.728 6 L HA 0.185 4.495 4.340 -0.050 0.000 0.238 6 L C 0.642 177.491 176.870 -0.035 0.000 1.143 6 L CA 0.230 55.053 54.840 -0.028 0.000 0.937 6 L CB 0.179 42.228 42.059 -0.017 0.000 1.225 6 L HN 0.300 nan 8.230 nan 0.000 0.507 7 S N -0.382 115.291 115.700 -0.046 0.000 2.568 7 S HA 0.407 4.847 4.470 -0.050 0.000 0.293 7 S C -1.724 172.794 174.600 -0.136 0.000 1.089 7 S CA -0.715 57.448 58.200 -0.061 0.000 0.945 7 S CB 2.099 65.292 63.200 -0.011 0.000 1.077 7 S HN -0.065 nan 8.310 nan 0.000 0.485 8 P HA 0.027 nan 4.420 nan 0.000 0.227 8 P C -0.327 176.589 177.300 -0.640 0.000 1.161 8 P CA 0.998 63.773 63.100 -0.542 0.000 0.788 8 P CB 0.041 31.249 31.700 -0.819 0.000 0.822 9 Y N 0.193 120.531 120.300 0.062 0.000 2.699 9 Y HA 0.170 4.706 4.550 -0.023 0.000 0.282 9 Y C 1.794 177.731 175.900 0.062 0.000 1.058 9 Y CA -0.294 57.875 58.100 0.114 0.000 1.194 9 Y CB -0.260 38.345 38.460 0.242 0.000 1.193 9 Y HN -0.102 nan 8.280 nan 0.000 0.562 10 T N -3.493 111.096 114.554 0.057 0.000 3.098 10 T HA -0.086 4.234 4.350 -0.050 0.000 0.266 10 T C 1.911 176.588 174.700 -0.038 0.000 1.145 10 T CA 0.893 63.008 62.100 0.025 0.000 1.092 10 T CB 0.077 68.940 68.868 -0.009 0.000 0.908 10 T HN 0.426 nan 8.240 nan 0.000 0.526 11 A N 0.034 122.760 122.820 -0.156 0.000 2.119 11 A HA 0.262 4.552 4.320 -0.050 0.000 0.217 11 A C 0.351 177.707 177.584 -0.381 0.000 1.153 11 A CA 0.095 51.939 52.037 -0.321 0.000 0.692 11 A CB -0.548 18.155 19.000 -0.496 0.000 0.799 11 A HN 0.693 nan 8.150 nan 0.000 0.458 12 Y N -0.619 119.721 120.300 0.067 0.000 2.387 12 Y HA 0.271 4.805 4.550 -0.027 0.000 0.336 12 Y C 0.821 176.743 175.900 0.035 0.000 1.067 12 Y CA -1.157 56.971 58.100 0.046 0.000 1.114 12 Y CB 1.051 39.536 38.460 0.043 0.000 1.208 12 Y HN 0.085 nan 8.280 nan 0.000 0.458 13 D N 0.676 121.191 120.400 0.192 0.000 2.116 13 D HA -0.182 4.428 4.640 -0.050 0.000 0.193 13 D C 0.768 177.126 176.300 0.097 0.000 0.998 13 D CA 1.734 55.799 54.000 0.108 0.000 0.836 13 D CB -0.047 40.800 40.800 0.080 0.000 0.951 13 D HN 0.625 nan 8.370 nan 0.000 0.449 14 D N -0.069 120.393 120.400 0.104 0.000 2.328 14 D HA 0.020 4.630 4.640 -0.050 0.000 0.226 14 D C 1.015 177.369 176.300 0.090 0.000 1.066 14 D CA -0.150 53.890 54.000 0.068 0.000 0.861 14 D CB 0.354 41.168 40.800 0.023 0.000 0.912 14 D HN 0.012 nan 8.370 nan 0.000 0.521 15 L N -0.420 120.894 121.223 0.153 0.000 4.232 15 L HA -0.289 4.021 4.340 -0.050 0.000 0.415 15 L C 0.103 177.108 176.870 0.225 0.000 1.168 15 L CA 1.337 56.289 54.840 0.187 0.000 0.966 15 L CB -1.961 40.172 42.059 0.124 0.000 2.052 15 L HN 0.356 nan 8.230 nan 0.000 0.887 16 K N -2.091 118.398 120.400 0.148 0.000 2.556 16 K HA 0.727 5.017 4.320 -0.050 0.000 0.274 16 K C -2.979 173.428 176.600 -0.321 0.000 0.966 16 K CA -1.947 54.300 56.287 -0.067 0.000 0.865 16 K CB 1.734 34.177 32.500 -0.095 0.000 1.444 16 K HN -0.307 nan 8.250 nan 0.000 0.433 17 P HA 0.035 nan 4.420 nan 0.000 0.265 17 P C -1.890 175.057 177.300 -0.588 0.000 1.193 17 P CA -0.958 61.684 63.100 -0.763 0.000 0.765 17 P CB 0.312 31.650 31.700 -0.603 0.000 0.823 18 P HA -0.022 nan 4.420 nan 0.000 0.225 18 P C 0.144 177.297 177.300 -0.244 0.000 1.156 18 P CA 1.018 63.891 63.100 -0.379 0.000 0.787 18 P CB 0.666 32.154 31.700 -0.353 0.000 0.802 19 S N -1.857 113.697 115.700 -0.243 0.000 2.611 19 S HA 0.371 4.811 4.470 -0.050 0.000 0.268 19 S C -1.150 173.368 174.600 -0.136 0.000 1.156 19 S CA -0.508 57.600 58.200 -0.153 0.000 0.817 19 S CB 1.213 64.349 63.200 -0.108 0.000 1.122 19 S HN 0.029 nan 8.310 nan 0.000 0.466 20 S N 1.879 117.523 115.700 -0.093 0.000 2.564 20 S HA 0.390 4.830 4.470 -0.050 0.000 0.278 20 S C -1.524 173.046 174.600 -0.050 0.000 1.333 20 S CA -1.031 57.127 58.200 -0.071 0.000 1.048 20 S CB 0.681 63.850 63.200 -0.052 0.000 0.900 20 S HN 0.575 nan 8.310 nan 0.000 0.505 21 P HA 0.145 nan 4.420 nan 0.000 0.249 21 P C -0.390 176.904 177.300 -0.011 0.000 1.229 21 P CA 0.035 63.126 63.100 -0.016 0.000 0.788 21 P CB 0.177 31.876 31.700 -0.002 0.000 1.072 22 S N 1.334 117.025 115.700 -0.016 0.000 2.080 22 S HA 0.366 4.806 4.470 -0.050 0.000 0.162 22 S C -2.415 172.175 174.600 -0.016 0.000 1.618 22 S CA -0.908 57.285 58.200 -0.012 0.000 1.200 22 S CB 0.127 63.321 63.200 -0.010 0.000 1.135 22 S HN 0.083 nan 8.310 nan 0.000 0.455 23 P HA -0.003 nan 4.420 nan 0.000 0.264 23 P C -0.047 177.243 177.300 -0.016 0.000 1.173 23 P CA 0.391 63.480 63.100 -0.018 0.000 0.761 23 P CB 0.241 31.933 31.700 -0.015 0.000 0.794 24 T N 3.258 117.801 114.554 -0.018 0.000 2.919 24 T HA 0.130 4.450 4.350 -0.050 0.000 0.302 24 T C 0.500 175.193 174.700 -0.013 0.000 1.031 24 T CA -0.401 61.690 62.100 -0.016 0.000 1.127 24 T CB 0.377 69.234 68.868 -0.018 0.000 0.952 24 T HN 0.252 nan 8.240 nan 0.000 0.540 25 K N 2.544 122.938 120.400 -0.010 0.000 2.168 25 K HA 0.337 4.627 4.320 -0.050 0.000 0.258 25 K C -1.701 174.894 176.600 -0.009 0.000 1.010 25 K CA -1.297 54.985 56.287 -0.009 0.000 0.929 25 K CB -0.017 32.479 32.500 -0.007 0.000 0.998 25 K HN 0.423 nan 8.250 nan 0.000 0.479 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 26 P CB 0.000 31.696 31.700 -0.006 0.000 0.726