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 2wc0_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.791 175.800 -0.014 0.000 0.967 1 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 1 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 2 V N 1.136 120.773 119.914 -0.462 0.000 3.234 2 V HA 0.752 4.872 4.120 -0.000 0.000 0.317 2 V C -1.036 174.627 176.094 -0.720 0.000 1.147 2 V CA -0.426 61.628 62.300 -0.409 0.000 1.037 2 V CB 2.127 33.784 31.823 -0.276 0.000 1.148 2 V HN 0.971 nan 8.190 nan 0.000 0.455 3 N N -0.152 118.291 118.700 -0.430 0.000 3.116 3 N HA 0.459 5.199 4.740 -0.000 0.000 0.244 3 N C -1.498 173.878 175.510 -0.223 0.000 1.485 3 N CA -0.516 52.312 53.050 -0.371 0.000 0.884 3 N CB 1.778 40.016 38.487 -0.415 0.000 1.415 3 N HN 0.668 nan 8.380 nan 0.000 0.524 4 Q N -0.878 118.818 119.800 -0.174 0.000 2.962 4 Q HA 0.518 4.858 4.340 -0.000 0.000 0.282 4 Q C -0.960 174.927 176.000 -0.189 0.000 1.058 4 Q CA -0.561 55.154 55.803 -0.146 0.000 0.854 4 Q CB 0.298 29.005 28.738 -0.051 0.000 1.441 4 Q HN 0.561 nan 8.270 nan 0.000 0.497 5 H N -0.009 119.045 119.070 -0.026 0.000 3.086 5 H HA 0.237 4.793 4.556 -0.000 0.000 0.265 5 H C -0.757 174.579 175.328 0.013 0.000 1.092 5 H CA 0.113 56.159 56.048 -0.003 0.000 1.487 5 H CB -0.168 29.594 29.762 0.000 0.000 1.514 5 H HN 0.250 nan 8.280 nan 0.000 0.497 6 L N 4.709 125.991 121.223 0.098 0.000 2.328 6 L HA 0.222 4.562 4.340 -0.000 0.000 0.280 6 L C -0.453 176.493 176.870 0.128 0.000 1.111 6 L CA -0.363 54.543 54.840 0.110 0.000 0.909 6 L CB 0.063 42.170 42.059 0.079 0.000 1.277 6 L HN 0.653 nan 8.230 nan 0.000 0.433 7 C N 3.164 122.563 119.300 0.165 0.000 2.255 7 C HA 0.760 5.220 4.460 -0.000 0.000 0.326 7 C C 1.350 176.391 174.990 0.085 0.000 1.258 7 C CA 0.043 59.135 59.018 0.123 0.000 1.676 7 C CB -0.127 27.685 27.740 0.120 0.000 2.314 7 C HN 1.106 nan 8.230 nan 0.000 0.509 8 G N 3.936 112.755 108.800 0.032 0.000 2.543 8 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.286 8 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.286 8 G C 1.158 176.026 174.900 -0.054 0.000 1.153 8 G CA 0.660 45.744 45.100 -0.026 0.000 0.968 8 G HN 1.298 nan 8.290 nan 0.000 0.544 9 S N 0.160 115.770 115.700 -0.151 0.000 2.607 9 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 9 S C 1.640 176.162 174.600 -0.130 0.000 0.969 9 S CA 1.478 59.588 58.200 -0.149 0.000 0.927 9 S CB -0.264 62.821 63.200 -0.192 0.000 0.772 9 S HN 0.696 nan 8.310 nan 0.000 0.533 10 H N 1.007 120.087 119.070 0.016 0.000 2.363 10 H HA 0.153 4.708 4.556 -0.000 0.000 0.301 10 H C 2.067 177.414 175.328 0.032 0.000 1.074 10 H CA 1.099 57.161 56.048 0.023 0.000 1.354 10 H CB -0.631 29.146 29.762 0.025 0.000 1.397 10 H HN 0.341 nan 8.280 nan 0.000 0.516 11 L N 0.990 122.294 121.223 0.134 0.000 2.043 11 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 11 L C 2.307 179.225 176.870 0.079 0.000 1.075 11 L CA 1.212 56.105 54.840 0.090 0.000 0.752 11 L CB -0.775 41.324 42.059 0.066 0.000 0.891 11 L HN -0.000 nan 8.230 nan 0.000 0.432 12 V N -0.710 119.237 119.914 0.055 0.000 2.307 12 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 12 V C 2.521 178.665 176.094 0.085 0.000 1.045 12 V CA 1.810 64.139 62.300 0.049 0.000 1.024 12 V CB -0.800 31.020 31.823 -0.004 0.000 0.651 12 V HN 0.547 nan 8.190 nan 0.000 0.449 13 E N 0.494 120.743 120.200 0.081 0.000 2.097 13 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 13 E C 2.229 178.924 176.600 0.158 0.000 1.000 13 E CA 1.639 58.113 56.400 0.124 0.000 0.804 13 E CB -0.186 29.595 29.700 0.134 0.000 0.740 13 E HN 0.577 nan 8.360 nan 0.000 0.454 14 A N 0.710 123.608 122.820 0.131 0.000 1.897 14 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 14 A C 2.185 179.835 177.584 0.109 0.000 1.181 14 A CA 0.927 53.030 52.037 0.111 0.000 0.620 14 A CB -0.495 18.560 19.000 0.092 0.000 0.821 14 A HN 0.258 nan 8.150 nan 0.000 0.443 15 L N -2.340 118.951 121.223 0.114 0.000 2.056 15 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 15 L C 2.560 179.505 176.870 0.124 0.000 1.078 15 L CA 1.566 56.467 54.840 0.102 0.000 0.749 15 L CB -0.738 41.375 42.059 0.090 0.000 0.901 15 L HN 0.520 nan 8.230 nan 0.000 0.433 16 Y N 0.545 120.861 120.300 0.027 0.000 2.207 16 Y HA -0.279 4.271 4.550 -0.000 0.000 0.287 16 Y C 2.338 178.252 175.900 0.024 0.000 1.156 16 Y CA 1.615 59.728 58.100 0.022 0.000 1.182 16 Y CB 0.056 38.529 38.460 0.021 0.000 0.979 16 Y HN 0.070 nan 8.280 nan 0.000 0.521 17 L N -1.676 119.586 121.223 0.064 0.000 2.168 17 L HA -0.054 4.286 4.340 -0.000 0.000 0.203 17 L C 2.098 178.966 176.870 -0.004 0.000 1.078 17 L CA 0.628 55.471 54.840 0.005 0.000 0.780 17 L CB -0.346 41.752 42.059 0.064 0.000 0.939 17 L HN 0.027 nan 8.230 nan 0.000 0.451 18 V N -0.570 119.361 119.914 0.028 0.000 2.626 18 V HA -0.290 3.829 4.120 -0.000 0.000 0.252 18 V C 2.358 178.448 176.094 -0.006 0.000 1.067 18 V CA 1.669 63.985 62.300 0.027 0.000 1.081 18 V CB -0.063 31.796 31.823 0.061 0.000 0.686 18 V HN 0.618 nan 8.190 nan 0.000 0.468 19 C N -0.794 118.491 119.300 -0.025 0.000 2.564 19 C HA 0.338 4.798 4.460 -0.000 0.000 0.281 19 C C 1.900 176.846 174.990 -0.072 0.000 1.314 19 C CA -0.103 58.891 59.018 -0.042 0.000 1.706 19 C CB -1.284 26.440 27.740 -0.027 0.000 2.109 19 C HN 0.569 nan 8.230 nan 0.000 0.502 20 G N 0.000 108.721 108.800 -0.132 0.000 0.000 20 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 20 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 20 G CA 0.000 45.017 45.100 -0.138 0.000 0.000 20 G HN 0.000 nan 8.290 nan 0.000 0.000