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 2hfp_1_B DATA FIRST_RESID 601 DATA SEQUENCE TERHKILHRL LQEGSPS 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 601 T HA 0.000 nan 4.350 nan 0.000 0.228 601 T C 0.000 174.678 174.700 -0.037 0.000 1.109 601 T CA 0.000 61.961 62.100 -0.232 0.000 1.349 601 T CB 0.000 68.631 68.868 -0.396 0.000 0.612 602 E N 1.530 121.739 120.200 0.015 0.000 3.221 602 E HA -0.271 4.073 4.350 -0.009 0.000 0.267 602 E C 0.724 177.323 176.600 -0.002 0.000 1.421 602 E CA 1.497 57.930 56.400 0.055 0.000 1.922 602 E CB -1.382 28.437 29.700 0.199 0.000 2.010 602 E HN 0.703 nan 8.360 nan 0.000 0.520 603 R N -1.165 119.320 120.500 -0.024 0.000 2.371 603 R HA -0.177 4.157 4.340 -0.009 0.000 0.250 603 R C -0.049 176.106 176.300 -0.243 0.000 0.674 603 R CA 1.612 57.666 56.100 -0.076 0.000 1.663 603 R CB -1.158 29.111 30.300 -0.051 0.000 1.263 603 R HN 0.583 nan 8.270 nan 0.000 0.512 604 H N 0.145 119.227 119.070 0.019 0.000 2.439 604 H HA 0.338 4.888 4.556 -0.010 0.000 0.230 604 H C 0.210 175.574 175.328 0.059 0.000 1.420 604 H CA -0.438 55.632 56.048 0.037 0.000 1.305 604 H CB 1.114 30.904 29.762 0.047 0.000 1.667 604 H HN 0.139 nan 8.280 nan 0.000 0.515 605 K N 0.523 120.972 120.400 0.082 0.000 2.002 605 K HA -0.101 4.213 4.320 -0.009 0.000 0.209 605 K C 1.347 178.014 176.600 0.111 0.000 1.048 605 K CA 1.466 57.794 56.287 0.069 0.000 0.930 605 K CB 0.130 32.638 32.500 0.014 0.000 0.714 605 K HN 0.383 nan 8.250 nan 0.000 0.438 606 I N 1.182 121.802 120.570 0.085 0.000 2.142 606 I HA -0.303 3.862 4.170 -0.009 0.000 0.240 606 I C 2.407 178.582 176.117 0.096 0.000 1.078 606 I CA 1.172 62.518 61.300 0.078 0.000 1.343 606 I CB -0.300 37.731 38.000 0.052 0.000 1.046 606 I HN 0.144 nan 8.210 nan 0.000 0.405 607 L N 0.101 121.395 121.223 0.119 0.000 2.042 607 L HA -0.301 4.033 4.340 -0.009 0.000 0.210 607 L C 2.781 179.703 176.870 0.087 0.000 1.076 607 L CA 1.866 56.765 54.840 0.098 0.000 0.749 607 L CB -0.632 41.501 42.059 0.123 0.000 0.893 607 L HN 0.403 nan 8.230 nan 0.000 0.432 608 H N -0.128 118.974 119.070 0.054 0.000 2.352 608 H HA -0.177 4.379 4.556 0.001 0.000 0.299 608 H C 2.415 177.756 175.328 0.022 0.000 1.097 608 H CA 1.771 57.839 56.048 0.034 0.000 1.311 608 H CB 0.139 29.927 29.762 0.042 0.000 1.377 608 H HN 0.123 nan 8.280 nan 0.000 0.504 609 R N -0.106 120.505 120.500 0.185 0.000 2.092 609 R HA -0.074 4.260 4.340 -0.009 0.000 0.231 609 R C 2.443 178.750 176.300 0.011 0.000 1.119 609 R CA 1.317 57.483 56.100 0.111 0.000 0.970 609 R CB -0.134 30.230 30.300 0.107 0.000 0.864 609 R HN 0.387 nan 8.270 nan 0.000 0.440 610 L N 0.469 121.696 121.223 0.006 0.000 2.131 610 L HA -0.172 4.162 4.340 -0.009 0.000 0.210 610 L C 2.214 179.057 176.870 -0.045 0.000 1.092 610 L CA 1.091 55.925 54.840 -0.011 0.000 0.759 610 L CB -0.329 41.730 42.059 0.001 0.000 0.903 610 L HN 0.214 nan 8.230 nan 0.000 0.435 611 L N -0.971 120.199 121.223 -0.089 0.000 2.313 611 L HA -0.070 4.264 4.340 -0.009 0.000 0.214 611 L C 0.928 177.711 176.870 -0.144 0.000 1.119 611 L CA -0.116 54.650 54.840 -0.125 0.000 0.809 611 L CB -0.227 41.733 42.059 -0.165 0.000 0.933 611 L HN 0.247 nan 8.230 nan 0.000 0.449 612 Q N 1.868 121.572 119.800 -0.160 0.000 2.348 612 Q HA -0.120 4.215 4.340 -0.009 0.000 0.331 612 Q C 0.365 176.328 176.000 -0.061 0.000 1.099 612 Q CA 0.598 56.338 55.803 -0.105 0.000 1.021 612 Q CB 0.020 28.730 28.738 -0.048 0.000 1.166 612 Q HN 0.354 nan 8.270 nan 0.000 0.393 613 E N 1.074 121.246 120.200 -0.047 0.000 2.461 613 E HA 0.205 4.550 4.350 -0.009 0.000 0.263 613 E C 0.606 177.195 176.600 -0.018 0.000 1.143 613 E CA 0.477 56.861 56.400 -0.028 0.000 0.994 613 E CB 0.346 30.034 29.700 -0.020 0.000 0.973 613 E HN 0.671 nan 8.360 nan 0.000 0.457 614 G N 0.755 109.548 108.800 -0.012 0.000 2.715 614 G HA2 -0.067 3.887 3.960 -0.009 0.000 0.221 614 G HA3 -0.067 3.887 3.960 -0.009 0.000 0.221 614 G C -0.620 174.274 174.900 -0.010 0.000 1.204 614 G CA -0.118 44.977 45.100 -0.008 0.000 1.063 614 G HN 1.387 nan 8.290 nan 0.000 0.586 615 S N 0.654 116.348 115.700 -0.009 0.000 3.212 615 S HA 0.296 4.760 4.470 -0.009 0.000 0.208 615 S C -2.567 172.031 174.600 -0.003 0.000 0.444 615 S CA -0.191 58.005 58.200 -0.006 0.000 0.686 615 S CB 0.125 63.322 63.200 -0.005 0.000 0.727 615 S HN 1.181 nan 8.310 nan 0.000 0.713 616 P HA 0.335 nan 4.420 nan 0.000 0.267 616 P C -0.135 177.166 177.300 0.001 0.000 1.195 616 P CA -0.113 62.987 63.100 0.001 0.000 0.773 616 P CB 0.298 31.998 31.700 0.001 0.000 0.837 617 S N 0.000 115.702 115.700 0.003 0.000 0.000 617 S HA 0.000 4.464 4.470 -0.009 0.000 0.000 617 S CA 0.000 58.202 58.200 0.003 0.000 0.000 617 S CB 0.000 63.202 63.200 0.003 0.000 0.000 617 S HN 0.000 nan 8.310 nan 0.000 0.000