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 1qiy_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQYLCGSH LVEALYLVCG ERGFFYTPKT 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 0.000 175.865 175.800 0.108 0.000 0.967 1 F CA 0.000 58.039 58.000 0.065 0.000 1.383 1 F CB 0.000 39.014 39.000 0.024 0.000 1.145 2 V N 0.587 120.674 119.914 0.288 0.000 2.218 2 V HA -0.380 3.747 4.120 0.010 0.000 0.251 2 V C 2.034 178.256 176.094 0.213 0.000 1.057 2 V CA 2.689 65.119 62.300 0.217 0.000 1.022 2 V CB -0.671 31.238 31.823 0.143 0.000 0.645 2 V HN 0.935 nan 8.190 nan 0.000 0.451 3 N N -0.563 118.233 118.700 0.160 0.000 2.137 3 N HA -0.230 4.516 4.740 0.010 0.000 0.190 3 N C 2.015 177.604 175.510 0.132 0.000 1.017 3 N CA 1.842 54.968 53.050 0.126 0.000 0.859 3 N CB -0.148 38.395 38.487 0.094 0.000 1.002 3 N HN 0.641 nan 8.380 nan 0.000 0.428 4 Q N -0.809 119.082 119.800 0.152 0.000 2.230 4 Q HA -0.138 4.208 4.340 0.010 0.000 0.202 4 Q C 1.580 177.666 176.000 0.144 0.000 0.963 4 Q CA 0.782 56.664 55.803 0.132 0.000 0.866 4 Q CB -0.057 28.761 28.738 0.132 0.000 0.931 4 Q HN 0.465 nan 8.270 nan 0.000 0.452 5 Y N 0.593 120.923 120.300 0.050 0.000 2.263 5 Y HA -0.200 4.353 4.550 0.005 0.000 0.292 5 Y C 1.701 177.618 175.900 0.028 0.000 1.130 5 Y CA 0.863 58.979 58.100 0.027 0.000 1.179 5 Y CB 0.062 38.531 38.460 0.015 0.000 0.998 5 Y HN 0.030 nan 8.280 nan 0.000 0.532 6 L N -0.437 120.840 121.223 0.090 0.000 2.056 6 L HA -0.202 4.144 4.340 0.010 0.000 0.207 6 L C 2.869 179.772 176.870 0.056 0.000 1.078 6 L CA 1.647 56.509 54.840 0.037 0.000 0.749 6 L CB -1.659 40.475 42.059 0.125 0.000 0.901 6 L HN 0.527 nan 8.230 nan 0.000 0.433 7 C N -0.241 119.107 119.300 0.080 0.000 2.425 7 C HA -0.077 4.389 4.460 0.010 0.000 0.277 7 C C 2.925 177.928 174.990 0.022 0.000 1.280 7 C CA 0.774 59.845 59.018 0.089 0.000 1.744 7 C CB -1.385 26.391 27.740 0.060 0.000 1.989 7 C HN 0.621 nan 8.230 nan 0.000 0.491 8 G N -0.560 108.208 108.800 -0.052 0.000 2.442 8 G HA2 -0.234 3.733 3.960 0.010 0.000 0.219 8 G HA3 -0.234 3.733 3.960 0.010 0.000 0.219 8 G C 1.954 176.670 174.900 -0.307 0.000 1.141 8 G CA 1.209 46.230 45.100 -0.132 0.000 0.763 8 G HN 0.578 nan 8.290 nan 0.000 0.554 9 S N -0.553 114.944 115.700 -0.338 0.000 2.368 9 S HA -0.125 4.352 4.470 0.010 0.000 0.225 9 S C 2.168 176.536 174.600 -0.387 0.000 1.030 9 S CA 1.225 59.184 58.200 -0.401 0.000 0.999 9 S CB -0.375 62.566 63.200 -0.432 0.000 0.844 9 S HN 0.583 nan 8.310 nan 0.000 0.459 10 H N 0.667 119.639 119.070 -0.164 0.000 2.363 10 H HA 0.078 4.637 4.556 0.004 0.000 0.301 10 H C 2.247 177.484 175.328 -0.151 0.000 1.074 10 H CA 1.242 57.212 56.048 -0.129 0.000 1.354 10 H CB -0.475 29.233 29.762 -0.089 0.000 1.397 10 H HN 0.339 nan 8.280 nan 0.000 0.516 11 L N 0.167 121.355 121.223 -0.058 0.000 2.043 11 L HA -0.178 4.168 4.340 0.010 0.000 0.212 11 L C 2.638 179.361 176.870 -0.244 0.000 1.075 11 L CA 0.870 55.638 54.840 -0.120 0.000 0.752 11 L CB -0.356 41.652 42.059 -0.086 0.000 0.891 11 L HN 0.075 nan 8.230 nan 0.000 0.432 12 V N -0.193 119.516 119.914 -0.342 0.000 2.548 12 V HA -0.221 3.905 4.120 0.010 0.000 0.249 12 V C 2.273 178.206 176.094 -0.268 0.000 1.055 12 V CA 1.609 63.670 62.300 -0.398 0.000 1.065 12 V CB -0.279 31.268 31.823 -0.459 0.000 0.681 12 V HN 0.507 nan 8.190 nan 0.000 0.462 13 E N 0.475 120.564 120.200 -0.185 0.000 2.107 13 E HA -0.122 4.234 4.350 0.010 0.000 0.191 13 E C 2.278 178.845 176.600 -0.054 0.000 0.982 13 E CA 1.178 57.521 56.400 -0.095 0.000 0.809 13 E CB -0.325 29.321 29.700 -0.091 0.000 0.756 13 E HN 0.589 nan 8.360 nan 0.000 0.459 14 A N 1.359 124.122 122.820 -0.095 0.000 1.969 14 A HA -0.104 4.222 4.320 0.010 0.000 0.218 14 A C 2.183 179.679 177.584 -0.146 0.000 1.169 14 A CA 0.862 52.847 52.037 -0.085 0.000 0.635 14 A CB -0.478 18.477 19.000 -0.075 0.000 0.810 14 A HN 0.115 nan 8.150 nan 0.000 0.445 15 L N -2.348 118.696 121.223 -0.298 0.000 2.072 15 L HA -0.153 4.193 4.340 0.010 0.000 0.205 15 L C 2.538 179.203 176.870 -0.343 0.000 1.079 15 L CA 1.611 56.153 54.840 -0.497 0.000 0.752 15 L CB -0.646 40.755 42.059 -1.097 0.000 0.906 15 L HN 0.561 nan 8.230 nan 0.000 0.436 16 Y N 0.719 120.832 120.300 -0.312 0.000 2.081 16 Y HA -0.345 4.212 4.550 0.012 0.000 0.280 16 Y C 2.410 178.313 175.900 0.005 0.000 1.163 16 Y CA 2.014 60.137 58.100 0.037 0.000 1.135 16 Y CB -0.231 38.278 38.460 0.080 0.000 0.970 16 Y HN 0.069 nan 8.280 nan 0.000 0.498 17 L N -0.627 120.629 121.223 0.055 0.000 1.976 17 L HA -0.147 4.199 4.340 0.010 0.000 0.209 17 L C 2.271 179.096 176.870 -0.076 0.000 1.071 17 L CA 1.936 56.766 54.840 -0.016 0.000 0.746 17 L CB -1.153 40.924 42.059 0.030 0.000 0.890 17 L HN 0.135 nan 8.230 nan 0.000 0.432 18 V N -0.595 119.274 119.914 -0.074 0.000 2.255 18 V HA -0.361 3.765 4.120 0.010 0.000 0.247 18 V C 2.577 178.632 176.094 -0.066 0.000 1.051 18 V CA 2.118 64.376 62.300 -0.070 0.000 1.018 18 V CB -0.838 30.939 31.823 -0.077 0.000 0.641 18 V HN 0.710 nan 8.190 nan 0.000 0.445 19 C N -0.207 119.055 119.300 -0.064 0.000 2.448 19 C HA 0.307 4.773 4.460 0.010 0.000 0.280 19 C C 1.998 176.962 174.990 -0.042 0.000 1.398 19 C CA -0.018 58.992 59.018 -0.015 0.000 1.774 19 C CB -1.724 26.066 27.740 0.083 0.000 1.888 19 C HN 0.868 nan 8.230 nan 0.000 0.519 20 G N 1.669 110.389 108.800 -0.134 0.000 2.614 20 G HA2 -0.334 3.632 3.960 0.010 0.000 0.303 20 G HA3 -0.334 3.632 3.960 0.010 0.000 0.303 20 G C 0.704 175.536 174.900 -0.114 0.000 1.270 20 G CA 0.749 45.754 45.100 -0.159 0.000 0.988 20 G HN 0.556 nan 8.290 nan 0.000 0.551 21 E N 0.774 120.934 120.200 -0.066 0.000 2.347 21 E HA -0.037 4.319 4.350 0.010 0.000 0.196 21 E C 2.535 179.131 176.600 -0.005 0.000 1.008 21 E CA 0.969 57.347 56.400 -0.036 0.000 0.852 21 E CB 0.009 29.695 29.700 -0.023 0.000 0.783 21 E HN 0.577 nan 8.360 nan 0.000 0.505 22 R N 0.950 121.457 120.500 0.011 0.000 2.092 22 R HA -0.002 4.345 4.340 0.010 0.000 0.231 22 R C 1.240 177.579 176.300 0.065 0.000 1.119 22 R CA 0.854 56.979 56.100 0.042 0.000 0.970 22 R CB -0.282 30.054 30.300 0.059 0.000 0.864 22 R HN 0.226 nan 8.270 nan 0.000 0.440 23 G N -0.083 108.767 108.800 0.084 0.000 2.698 23 G HA2 -0.142 3.825 3.960 0.010 0.000 0.225 23 G HA3 -0.142 3.825 3.960 0.010 0.000 0.225 23 G C -0.492 174.547 174.900 0.232 0.000 1.345 23 G CA -0.299 44.850 45.100 0.082 0.000 0.871 23 G HN 0.352 nan 8.290 nan 0.000 0.540 24 F N -2.735 117.270 119.950 0.092 0.000 2.858 24 F HA 0.785 5.318 4.527 0.010 0.000 0.319 24 F C -0.925 174.976 175.800 0.169 0.000 1.166 24 F CA -1.909 56.122 58.000 0.052 0.000 0.899 24 F CB 0.714 39.654 39.000 -0.101 0.000 1.332 24 F HN 1.168 nan 8.300 nan 0.000 0.461 25 F N 0.788 120.893 119.950 0.258 0.000 2.507 25 F HA 0.709 5.243 4.527 0.012 0.000 0.325 25 F C -1.653 174.367 175.800 0.367 0.000 1.116 25 F CA -1.898 56.200 58.000 0.163 0.000 0.930 25 F CB 1.159 40.213 39.000 0.089 0.000 1.146 25 F HN 0.676 nan 8.300 nan 0.000 0.447 26 Y N 2.815 123.267 120.300 0.252 0.000 2.338 26 Y HA 0.577 5.134 4.550 0.012 0.000 0.328 26 Y C -0.589 175.405 175.900 0.156 0.000 0.965 26 Y CA -0.903 57.307 58.100 0.183 0.000 1.208 26 Y CB 1.652 40.241 38.460 0.216 0.000 1.132 26 Y HN 0.861 nan 8.280 nan 0.000 0.469 27 T N 5.274 119.646 114.554 -0.303 0.000 3.068 27 T HA 0.301 4.658 4.350 0.010 0.000 0.364 27 T C -2.042 172.413 174.700 -0.409 0.000 1.161 27 T CA -1.800 60.171 62.100 -0.215 0.000 1.155 27 T CB 1.148 70.014 68.868 -0.002 0.000 1.060 27 T HN 0.498 nan 8.240 nan 0.000 0.513 28 P HA -0.022 nan 4.420 nan 0.000 0.220 28 P C 0.139 177.332 177.300 -0.178 0.000 1.144 28 P CA 1.019 63.875 63.100 -0.407 0.000 0.800 28 P CB 0.205 31.780 31.700 -0.207 0.000 0.772 29 K N -0.861 119.471 120.400 -0.114 0.000 2.599 29 K HA 0.206 4.532 4.320 0.010 0.000 0.300 29 K C -1.112 175.468 176.600 -0.032 0.000 1.437 29 K CA -0.062 56.192 56.287 -0.055 0.000 0.989 29 K CB 0.438 32.916 32.500 -0.037 0.000 1.423 29 K HN -0.121 nan 8.250 nan 0.000 0.507 30 T N 0.000 114.539 114.554 -0.024 0.000 3.816 30 T HA 0.000 4.356 4.350 0.010 0.000 0.228 30 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 30 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658