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 1vzj_1_F DATA FIRST_RESID 1 DATA SEQUENCE DTLDEAERQW KAEFHRWSSY XVHWKNQFDH YSKQ 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 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.800 40.800 0.001 0.000 0.688 2 T N 1.689 116.242 114.554 -0.001 0.000 2.668 2 T HA -0.245 4.105 4.350 0.001 0.000 0.265 2 T C 1.847 176.545 174.700 -0.004 0.000 1.041 2 T CA 2.225 64.323 62.100 -0.003 0.000 1.160 2 T CB -0.385 68.479 68.868 -0.007 0.000 0.857 2 T HN 0.460 nan 8.240 nan 0.000 0.455 3 L N 0.605 121.824 121.223 -0.007 0.000 2.056 3 L HA -0.084 4.257 4.340 0.001 0.000 0.207 3 L C 2.603 179.474 176.870 0.001 0.000 1.078 3 L CA 1.337 56.170 54.840 -0.011 0.000 0.749 3 L CB -0.675 41.374 42.059 -0.016 0.000 0.901 3 L HN 0.232 nan 8.230 nan 0.000 0.433 4 D N -0.093 120.311 120.400 0.008 0.000 2.144 4 D HA -0.170 4.470 4.640 0.001 0.000 0.199 4 D C 2.130 178.447 176.300 0.028 0.000 0.984 4 D CA 1.002 55.014 54.000 0.020 0.000 0.834 4 D CB 0.008 40.818 40.800 0.017 0.000 0.955 4 D HN 0.263 nan 8.370 nan 0.000 0.465 5 E N 0.929 121.141 120.200 0.020 0.000 2.077 5 E HA -0.099 4.252 4.350 0.001 0.000 0.193 5 E C 2.086 178.705 176.600 0.032 0.000 0.989 5 E CA 0.661 57.075 56.400 0.022 0.000 0.800 5 E CB -0.247 29.461 29.700 0.012 0.000 0.746 5 E HN 0.203 nan 8.360 nan 0.000 0.452 6 A N 0.964 123.799 122.820 0.026 0.000 1.930 6 A HA -0.193 4.127 4.320 0.001 0.000 0.217 6 A C 2.131 179.768 177.584 0.087 0.000 1.175 6 A CA 1.662 53.719 52.037 0.033 0.000 0.627 6 A CB -0.436 18.561 19.000 -0.005 0.000 0.815 6 A HN 0.283 nan 8.150 nan 0.000 0.443 7 E N -0.249 120.004 120.200 0.087 0.000 2.150 7 E HA -0.186 4.165 4.350 0.001 0.000 0.193 7 E C 2.225 178.963 176.600 0.230 0.000 0.985 7 E CA 0.874 57.383 56.400 0.183 0.000 0.814 7 E CB -0.046 29.730 29.700 0.127 0.000 0.752 7 E HN 0.631 nan 8.360 nan 0.000 0.466 8 R N 0.058 120.632 120.500 0.124 0.000 2.066 8 R HA -0.111 4.230 4.340 0.001 0.000 0.232 8 R C 2.550 178.883 176.300 0.056 0.000 1.131 8 R CA 1.478 57.627 56.100 0.081 0.000 0.955 8 R CB -0.246 30.081 30.300 0.046 0.000 0.851 8 R HN 0.208 nan 8.270 nan 0.000 0.432 9 Q N -0.373 119.461 119.800 0.058 0.000 2.084 9 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 9 Q C 1.723 177.727 176.000 0.007 0.000 0.978 9 Q CA 1.612 57.427 55.803 0.021 0.000 0.844 9 Q CB -0.211 28.544 28.738 0.027 0.000 0.898 9 Q HN 0.370 nan 8.270 nan 0.000 0.426 10 W N 1.831 123.058 121.300 -0.122 0.000 2.315 10 W HA -0.238 4.422 4.660 0.001 0.000 0.323 10 W C 1.631 177.971 176.519 -0.298 0.000 1.233 10 W CA 1.773 58.995 57.345 -0.204 0.000 1.267 10 W CB -0.185 29.214 29.460 -0.103 0.000 1.160 10 W HN -0.073 nan 8.180 nan 0.000 0.474 11 K N -0.180 120.080 120.400 -0.234 0.000 2.097 11 K HA -0.103 4.217 4.320 0.001 0.000 0.206 11 K C 2.178 178.615 176.600 -0.272 0.000 1.049 11 K CA 1.454 57.537 56.287 -0.340 0.000 0.933 11 K CB -0.745 31.729 32.500 -0.043 0.000 0.717 11 K HN 0.195 nan 8.250 nan 0.000 0.442 12 A N 1.585 124.296 122.820 -0.182 0.000 2.125 12 A HA -0.156 4.164 4.320 0.001 0.000 0.219 12 A C 1.661 179.142 177.584 -0.172 0.000 1.156 12 A CA 1.304 53.267 52.037 -0.125 0.000 0.671 12 A CB -0.145 18.809 19.000 -0.075 0.000 0.794 12 A HN 0.156 nan 8.150 nan 0.000 0.459 13 E N -1.099 118.887 120.200 -0.356 0.000 2.442 13 E HA 0.049 4.399 4.350 0.001 0.000 0.195 13 E C 1.185 177.561 176.600 -0.372 0.000 1.030 13 E CA 0.251 56.423 56.400 -0.380 0.000 0.869 13 E CB -0.254 29.155 29.700 -0.485 0.000 0.857 13 E HN 0.817 nan 8.360 nan 0.000 0.505 14 F N -0.119 119.715 119.950 -0.192 0.000 2.293 14 F HA -0.111 4.416 4.527 0.000 0.000 0.297 14 F C 2.473 178.269 175.800 -0.007 0.000 1.089 14 F CA 0.661 58.586 58.000 -0.124 0.000 1.377 14 F CB -0.059 38.785 39.000 -0.260 0.000 1.051 14 F HN 0.146 nan 8.300 nan 0.000 0.511 15 H N 0.796 119.914 119.070 0.079 0.000 2.352 15 H HA -0.184 4.372 4.556 0.001 0.000 0.299 15 H C 2.408 177.715 175.328 -0.036 0.000 1.097 15 H CA 2.109 58.174 56.048 0.028 0.000 1.311 15 H CB -0.141 29.612 29.762 -0.014 0.000 1.377 15 H HN 0.085 nan 8.280 nan 0.000 0.504 16 R N -1.046 119.314 120.500 -0.233 0.000 2.070 16 R HA -0.175 4.165 4.340 0.001 0.000 0.233 16 R C 2.256 178.195 176.300 -0.602 0.000 1.137 16 R CA 1.762 57.574 56.100 -0.479 0.000 0.945 16 R CB -0.806 29.278 30.300 -0.360 0.000 0.845 16 R HN 0.515 nan 8.270 nan 0.000 0.430 17 W N 0.802 121.856 121.300 -0.409 0.000 2.333 17 W HA -0.231 4.430 4.660 0.000 0.000 0.316 17 W C 2.589 179.022 176.519 -0.142 0.000 1.215 17 W CA 2.271 59.481 57.345 -0.224 0.000 1.278 17 W CB -0.836 28.631 29.460 0.013 0.000 1.154 17 W HN 0.135 nan 8.180 nan 0.000 0.486 18 S N -0.595 115.138 115.700 0.055 0.000 2.387 18 S HA -0.270 4.200 4.470 0.001 0.000 0.230 18 S C 2.170 176.616 174.600 -0.257 0.000 1.035 18 S CA 2.081 60.198 58.200 -0.138 0.000 1.014 18 S CB -1.054 62.182 63.200 0.060 0.000 0.836 18 S HN 0.381 nan 8.310 nan 0.000 0.466 19 S N -0.532 114.983 115.700 -0.308 0.000 2.348 19 S HA -0.013 4.457 4.470 0.001 0.000 0.221 19 S C 0.594 175.160 174.600 -0.057 0.000 1.033 19 S CA 0.571 58.641 58.200 -0.216 0.000 1.010 19 S CB -0.568 62.386 63.200 -0.410 0.000 0.891 19 S HN 0.568 nan 8.310 nan 0.000 0.442 23 H N -0.311 118.779 119.070 0.034 0.000 2.357 23 H HA -0.226 4.331 4.556 0.001 0.000 0.296 23 H C 1.551 176.909 175.328 0.050 0.000 1.108 23 H CA 3.386 59.459 56.048 0.042 0.000 1.273 23 H CB -0.368 29.441 29.762 0.077 0.000 1.367 23 H HN 0.746 nan 8.280 nan 0.000 0.498 24 W N 1.801 123.140 121.300 0.065 0.000 2.348 24 W HA -0.239 4.421 4.660 0.001 0.000 0.324 24 W C 2.584 179.114 176.519 0.019 0.000 1.209 24 W CA 2.011 59.362 57.345 0.010 0.000 1.275 24 W CB -0.496 28.934 29.460 -0.050 0.000 1.175 24 W HN -0.027 nan 8.180 nan 0.000 0.461 25 K N 0.852 121.316 120.400 0.107 0.000 2.071 25 K HA -0.319 4.001 4.320 0.001 0.000 0.217 25 K C 1.724 178.200 176.600 -0.207 0.000 1.054 25 K CA 2.625 58.856 56.287 -0.095 0.000 0.937 25 K CB -1.324 31.228 32.500 0.086 0.000 0.719 25 K HN 0.495 nan 8.250 nan 0.000 0.454 26 N N -0.779 117.805 118.700 -0.194 0.000 2.104 26 N HA -0.223 4.517 4.740 0.001 0.000 0.190 26 N C 1.772 177.040 175.510 -0.403 0.000 1.024 26 N CA 1.272 54.119 53.050 -0.339 0.000 0.853 26 N CB -0.161 38.131 38.487 -0.325 0.000 1.008 26 N HN 0.248 nan 8.380 nan 0.000 0.424 27 Q N 0.127 119.753 119.800 -0.290 0.000 2.378 27 Q HA -0.060 4.281 4.340 0.001 0.000 0.205 27 Q C 1.549 177.412 176.000 -0.229 0.000 0.954 27 Q CA 0.515 56.204 55.803 -0.189 0.000 0.901 27 Q CB -0.478 28.171 28.738 -0.148 0.000 0.981 27 Q HN 0.511 nan 8.270 nan 0.000 0.483 28 F N 1.473 121.059 119.950 -0.607 0.000 2.128 28 F HA -0.018 4.509 4.527 0.000 0.000 0.295 28 F C 1.737 177.383 175.800 -0.256 0.000 1.100 28 F CA 1.893 59.534 58.000 -0.598 0.000 1.260 28 F CB -0.201 38.255 39.000 -0.908 0.000 1.009 28 F HN 0.252 nan 8.300 nan 0.000 0.476 29 D N -0.880 119.376 120.400 -0.239 0.000 2.117 29 D HA -0.184 4.457 4.640 0.001 0.000 0.198 29 D C 2.106 178.373 176.300 -0.055 0.000 0.982 29 D CA 1.742 55.627 54.000 -0.192 0.000 0.828 29 D CB -0.871 39.874 40.800 -0.091 0.000 0.967 29 D HN 0.526 nan 8.370 nan 0.000 0.464 30 H N -1.479 117.516 119.070 -0.125 0.000 2.457 30 H HA -0.074 4.482 4.556 0.001 0.000 0.294 30 H C 1.464 176.703 175.328 -0.148 0.000 1.064 30 H CA 0.525 56.501 56.048 -0.119 0.000 1.330 30 H CB 0.251 29.956 29.762 -0.096 0.000 1.395 30 H HN 0.174 nan 8.280 nan 0.000 0.541 31 Y N 0.467 120.709 120.300 -0.097 0.000 2.301 31 Y HA -0.187 4.363 4.550 0.001 0.000 0.295 31 Y C 2.921 178.711 175.900 -0.184 0.000 1.119 31 Y CA 0.912 58.936 58.100 -0.127 0.000 1.162 31 Y CB -0.042 38.339 38.460 -0.132 0.000 1.046 31 Y HN 0.182 nan 8.280 nan 0.000 0.538 32 S N 0.618 116.223 115.700 -0.159 0.000 2.378 32 S HA -0.308 4.163 4.470 0.001 0.000 0.229 32 S C 1.989 176.498 174.600 -0.152 0.000 1.052 32 S CA 1.701 59.736 58.200 -0.276 0.000 1.084 32 S CB -0.481 62.396 63.200 -0.540 0.000 0.950 32 S HN 0.277 nan 8.310 nan 0.000 0.440 33 K N 1.721 122.047 120.400 -0.124 0.000 2.044 33 K HA -0.033 4.287 4.320 0.001 0.000 0.210 33 K C 1.981 178.529 176.600 -0.086 0.000 1.049 33 K CA 1.710 57.941 56.287 -0.092 0.000 0.927 33 K CB -1.698 30.751 32.500 -0.084 0.000 0.713 33 K HN 0.843 nan 8.250 nan 0.000 0.443 34 Q N 0.000 119.740 119.800 -0.101 0.000 2.315 34 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 34 Q CA 0.000 55.745 55.803 -0.097 0.000 1.022 34 Q CB 0.000 28.639 28.738 -0.166 0.000 1.108 34 Q HN 0.000 nan 8.270 nan 0.000 0.481