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 2f31_1_B DATA FIRST_RESID 1 DATA SEQUENCE DETGVMDSLL EALQSGAAFR 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 0.000 176.298 176.300 -0.003 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.002 0.000 0.688 2 E N 0.978 121.176 120.200 -0.004 0.000 2.175 2 E HA 0.448 4.798 4.350 -0.000 0.000 0.278 2 E C -0.061 176.536 176.600 -0.005 0.000 0.969 2 E CA -0.071 56.326 56.400 -0.004 0.000 0.796 2 E CB 2.263 31.960 29.700 -0.005 0.000 1.104 2 E HN -0.130 nan 8.360 nan 0.000 0.395 3 T N 0.165 114.716 114.554 -0.005 0.000 2.884 3 T HA 0.464 4.814 4.350 -0.000 0.000 0.277 3 T C 0.886 175.582 174.700 -0.006 0.000 0.976 3 T CA 0.563 62.660 62.100 -0.005 0.000 0.956 3 T CB 0.897 69.762 68.868 -0.004 0.000 1.113 3 T HN 0.765 nan 8.240 nan 0.000 0.554 4 G N -0.233 108.563 108.800 -0.007 0.000 2.136 4 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 4 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 4 G C 0.927 175.821 174.900 -0.011 0.000 0.989 4 G CA 0.360 45.455 45.100 -0.008 0.000 0.682 4 G HN 0.564 nan 8.290 nan 0.000 0.522 5 V N 0.036 119.945 119.914 -0.010 0.000 2.261 5 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 5 V C 2.752 178.838 176.094 -0.013 0.000 1.047 5 V CA 2.742 65.035 62.300 -0.011 0.000 1.015 5 V CB -0.532 31.286 31.823 -0.009 0.000 0.642 5 V HN 0.522 nan 8.190 nan 0.000 0.446 6 M N 0.719 120.312 119.600 -0.011 0.000 2.082 6 M HA -0.205 4.275 4.480 -0.000 0.000 0.258 6 M C 1.751 178.042 176.300 -0.015 0.000 1.069 6 M CA 1.803 57.096 55.300 -0.011 0.000 1.102 6 M CB -1.162 31.433 32.600 -0.007 0.000 1.336 6 M HN 0.344 nan 8.290 nan 0.000 0.404 7 D N -0.665 119.727 120.400 -0.013 0.000 2.203 7 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 7 D C 1.960 178.248 176.300 -0.021 0.000 0.997 7 D CA 1.678 55.669 54.000 -0.015 0.000 0.863 7 D CB -0.264 40.529 40.800 -0.012 0.000 0.928 7 D HN 0.396 nan 8.370 nan 0.000 0.458 8 S N -0.135 115.551 115.700 -0.023 0.000 2.406 8 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 8 S C 2.154 176.728 174.600 -0.042 0.000 1.020 8 S CA 0.292 58.474 58.200 -0.030 0.000 0.965 8 S CB 0.076 63.260 63.200 -0.027 0.000 0.798 8 S HN 0.251 nan 8.310 nan 0.000 0.488 9 L N 1.021 122.220 121.223 -0.040 0.000 2.131 9 L HA 0.057 4.397 4.340 -0.000 0.000 0.206 9 L C 2.021 178.852 176.870 -0.064 0.000 1.087 9 L CA 0.747 55.554 54.840 -0.054 0.000 0.767 9 L CB -0.470 41.566 42.059 -0.039 0.000 0.917 9 L HN 0.276 nan 8.230 nan 0.000 0.441 10 L N -0.314 120.883 121.223 -0.043 0.000 2.191 10 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 10 L C 2.462 179.305 176.870 -0.046 0.000 1.103 10 L CA 1.258 56.076 54.840 -0.037 0.000 0.769 10 L CB -0.448 41.599 42.059 -0.019 0.000 0.908 10 L HN 0.391 nan 8.230 nan 0.000 0.438 11 E N 0.472 120.642 120.200 -0.050 0.000 2.170 11 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 11 E C 2.230 178.785 176.600 -0.075 0.000 0.981 11 E CA 0.799 57.169 56.400 -0.049 0.000 0.830 11 E CB 0.156 29.834 29.700 -0.037 0.000 0.775 11 E HN 0.403 nan 8.360 nan 0.000 0.470 12 A N 0.932 123.690 122.820 -0.104 0.000 1.968 12 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 12 A C 2.097 179.525 177.584 -0.259 0.000 1.169 12 A CA 0.579 52.524 52.037 -0.153 0.000 0.638 12 A CB -0.412 18.497 19.000 -0.152 0.000 0.812 12 A HN 0.266 nan 8.150 nan 0.000 0.446 13 L N -1.000 120.065 121.223 -0.263 0.000 2.027 13 L HA -0.216 4.124 4.340 -0.000 0.000 0.206 13 L C 2.893 179.680 176.870 -0.139 0.000 1.074 13 L CA 1.785 56.428 54.840 -0.330 0.000 0.745 13 L CB -0.410 41.557 42.059 -0.154 0.000 0.898 13 L HN 0.537 nan 8.230 nan 0.000 0.433 14 Q N -0.329 119.429 119.800 -0.069 0.000 2.123 14 Q HA -0.171 4.169 4.340 -0.000 0.000 0.199 14 Q C 2.319 178.318 176.000 -0.001 0.000 0.966 14 Q CA 1.873 57.670 55.803 -0.011 0.000 0.845 14 Q CB 0.149 28.880 28.738 -0.012 0.000 0.907 14 Q HN 0.594 nan 8.270 nan 0.000 0.439 15 S N -2.127 113.555 115.700 -0.029 0.000 2.406 15 S HA 0.166 4.635 4.470 -0.000 0.000 0.224 15 S C 1.427 176.029 174.600 0.002 0.000 1.030 15 S CA 0.812 59.004 58.200 -0.013 0.000 0.958 15 S CB 0.696 63.880 63.200 -0.027 0.000 0.811 15 S HN 0.571 nan 8.310 nan 0.000 0.489 16 G N 0.408 109.187 108.800 -0.035 0.000 2.260 16 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.179 16 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.179 16 G C 1.031 175.899 174.900 -0.054 0.000 1.002 16 G CA 0.145 45.258 45.100 0.022 0.000 0.677 16 G HN 1.025 nan 8.290 nan 0.000 0.486 17 A N 0.916 123.677 122.820 -0.098 0.000 1.978 17 A HA 0.344 4.664 4.320 -0.000 0.000 0.220 17 A C 2.772 180.272 177.584 -0.139 0.000 1.170 17 A CA 2.686 54.671 52.037 -0.085 0.000 0.636 17 A CB -0.794 18.161 19.000 -0.074 0.000 0.810 17 A HN 1.777 nan 8.150 nan 0.000 0.448 18 A N -1.157 121.473 122.820 -0.317 0.000 2.024 18 A HA 0.009 4.329 4.320 -0.000 0.000 0.220 18 A C 1.091 178.534 177.584 -0.234 0.000 1.164 18 A CA 0.754 52.555 52.037 -0.393 0.000 0.643 18 A CB -0.632 17.949 19.000 -0.699 0.000 0.806 18 A HN 0.521 nan 8.150 nan 0.000 0.451 19 F N 0.799 120.749 119.950 -0.000 0.000 2.611 19 F HA 0.219 4.746 4.527 -0.000 0.000 0.321 19 F C 1.107 176.907 175.800 -0.000 0.000 1.208 19 F CA -0.933 57.067 58.000 -0.000 0.000 1.249 19 F CB 0.127 39.127 39.000 -0.000 0.000 1.514 19 F HN 0.191 nan 8.300 nan 0.000 0.561 20 R N 0.000 120.591 120.500 0.152 0.000 0.000 20 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 20 R CA 0.000 56.143 56.100 0.071 0.000 0.000 20 R CB 0.000 30.328 30.300 0.046 0.000 0.000 20 R HN 0.000 nan 8.270 nan 0.000 0.000