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 2jxf_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTNWQKLEVF WAKHMWNFIS GIQYLAGLST 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 Q HA 0.000 4.491 4.340 0.252 0.000 0.214 1 Q C 0.000 176.070 176.000 0.117 0.000 1.003 1 Q CA 0.000 55.895 55.803 0.153 0.000 1.022 1 Q CB 0.000 28.807 28.738 0.115 0.000 1.108 2 T N -0.840 113.789 114.554 0.125 0.000 2.385 2 T HA 0.121 4.475 4.350 0.006 0.000 0.173 2 T C -0.175 174.487 174.700 -0.064 0.000 0.742 2 T CA -0.453 61.648 62.100 0.000 0.000 1.258 2 T CB 0.165 69.008 68.868 -0.042 0.000 2.426 2 T HN -0.010 8.371 8.240 0.236 0.000 0.405 3 N N 1.394 119.956 118.700 -0.230 0.000 2.348 3 N HA -0.249 4.394 4.740 -0.162 0.000 0.185 3 N C 1.782 177.162 175.510 -0.216 0.000 1.019 3 N CA 2.258 55.140 53.050 -0.280 0.000 0.880 3 N CB -0.557 37.670 38.487 -0.433 0.000 0.965 3 N HN 0.284 8.495 8.380 -0.281 0.000 0.437 4 W N -1.145 120.146 121.300 -0.016 0.000 2.335 4 W HA -0.404 4.243 4.660 -0.022 0.000 0.311 4 W C 2.244 178.760 176.519 -0.005 0.000 1.213 4 W CA 2.448 59.782 57.345 -0.018 0.000 1.274 4 W CB -0.277 29.167 29.460 -0.027 0.000 1.148 4 W HN -0.136 7.806 8.180 -0.307 0.054 0.498 5 Q N -3.044 116.895 119.800 0.231 0.000 2.096 5 Q HA -0.415 4.003 4.340 0.129 0.000 0.204 5 Q C 2.473 178.545 176.000 0.121 0.000 0.982 5 Q CA 3.179 59.064 55.803 0.137 0.000 0.850 5 Q CB -0.719 28.077 28.738 0.096 0.000 0.901 5 Q HN -0.417 7.993 8.270 0.234 0.000 0.422 6 K N 0.025 120.482 120.400 0.094 0.000 2.148 6 K HA -0.229 4.156 4.320 0.108 0.000 0.204 6 K C 2.312 179.023 176.600 0.184 0.000 1.050 6 K CA 2.703 59.049 56.287 0.100 0.000 0.942 6 K CB -0.154 32.362 32.500 0.028 0.000 0.724 6 K HN -0.791 7.416 8.250 0.065 0.082 0.446 7 L N -0.265 121.066 121.223 0.180 0.000 2.083 7 L HA -0.415 4.151 4.340 0.376 0.000 0.209 7 L C 1.509 178.619 176.870 0.401 0.000 1.083 7 L CA 3.482 58.513 54.840 0.319 0.000 0.752 7 L CB -0.115 42.097 42.059 0.255 0.000 0.899 7 L HN 0.144 8.331 8.230 0.131 0.122 0.433 8 E N -0.886 119.455 120.200 0.235 0.000 2.072 8 E HA -0.335 4.116 4.350 0.168 0.000 0.190 8 E C 2.466 179.214 176.600 0.245 0.000 0.982 8 E CA 3.426 59.938 56.400 0.186 0.000 0.803 8 E CB -0.016 29.731 29.700 0.079 0.000 0.755 8 E HN -0.682 7.783 8.360 0.192 0.010 0.453 9 V N 0.214 120.254 119.914 0.211 0.000 2.343 9 V HA -0.491 3.702 4.120 0.123 0.000 0.247 9 V C 1.787 178.022 176.094 0.235 0.000 1.051 9 V CA 4.049 66.453 62.300 0.173 0.000 1.036 9 V CB -0.120 31.786 31.823 0.140 0.000 0.654 9 V HN -0.717 7.589 8.190 0.193 0.000 0.451 10 F N 1.045 121.094 119.950 0.165 0.000 2.095 10 F HA -0.386 4.231 4.527 0.150 0.000 0.298 10 F C 0.962 176.927 175.800 0.275 0.000 1.104 10 F CA 3.418 61.534 58.000 0.193 0.000 1.232 10 F CB -0.101 39.010 39.000 0.184 0.000 0.987 10 F HN 0.317 8.767 8.300 0.443 0.115 0.475 11 W N 0.262 121.458 121.300 -0.173 0.000 2.317 11 W HA -0.572 3.784 4.660 -0.506 0.000 0.318 11 W C 1.823 178.253 176.519 -0.148 0.000 1.227 11 W CA 5.445 62.637 57.345 -0.255 0.000 1.269 11 W CB -0.398 29.047 29.460 -0.026 0.000 1.155 11 W HN 0.400 8.716 8.180 0.538 0.187 0.484 12 A N -3.049 119.863 122.820 0.155 0.000 1.933 12 A HA -0.415 3.937 4.320 0.054 0.000 0.218 12 A C 1.916 179.524 177.584 0.039 0.000 1.175 12 A CA 3.194 55.264 52.037 0.055 0.000 0.628 12 A CB -0.983 18.025 19.000 0.013 0.000 0.814 12 A HN -0.080 8.222 8.150 0.253 0.000 0.444 13 K N -0.916 119.500 120.400 0.027 0.000 2.032 13 K HA -0.395 3.980 4.320 0.092 0.000 0.209 13 K C 2.114 178.738 176.600 0.040 0.000 1.048 13 K CA 3.232 59.550 56.287 0.052 0.000 0.927 13 K CB -0.128 32.403 32.500 0.050 0.000 0.712 13 K HN -0.467 7.804 8.250 0.035 0.000 0.441 14 H N 0.183 119.131 119.070 -0.203 0.000 2.326 14 H HA -0.236 4.241 4.556 -0.131 0.000 0.301 14 H C 2.664 177.909 175.328 -0.138 0.000 1.081 14 H CA 3.450 59.355 56.048 -0.239 0.000 1.334 14 H CB 0.441 29.865 29.762 -0.563 0.000 1.385 14 H HN -0.214 7.975 8.280 -0.152 0.000 0.504 15 M N -0.662 118.930 119.600 -0.013 0.000 2.108 15 M HA -0.499 3.925 4.480 -0.093 0.000 0.261 15 M C 2.084 178.563 176.300 0.298 0.000 1.066 15 M CA 4.635 59.941 55.300 0.009 0.000 1.107 15 M CB -0.189 32.339 32.600 -0.120 0.000 1.356 15 M HN 0.233 8.337 8.290 -0.132 0.107 0.406 16 W N -1.120 120.180 121.300 -0.001 0.000 2.402 16 W HA -0.448 4.235 4.660 0.039 0.000 0.286 16 W C 1.414 177.947 176.519 0.023 0.000 1.221 16 W CA 2.501 59.859 57.345 0.021 0.000 1.257 16 W CB 0.214 29.677 29.460 0.004 0.000 1.120 16 W HN 0.752 9.049 8.180 0.380 0.111 0.551 17 N N 0.220 119.010 118.700 0.150 0.000 2.223 17 N HA -0.331 4.389 4.740 -0.032 0.000 0.185 17 N C 1.946 177.465 175.510 0.014 0.000 1.016 17 N CA 3.644 56.702 53.050 0.014 0.000 0.863 17 N CB -0.005 38.453 38.487 -0.047 0.000 0.983 17 N HN -0.327 8.062 8.380 0.188 0.104 0.429 18 F N 1.142 121.061 119.950 -0.052 0.000 2.102 18 F HA -0.296 4.206 4.527 -0.042 0.000 0.298 18 F C 1.403 177.134 175.800 -0.114 0.000 1.105 18 F CA 3.628 61.594 58.000 -0.058 0.000 1.239 18 F CB 0.287 39.263 39.000 -0.042 0.000 0.991 18 F HN -0.374 7.981 8.300 0.279 0.113 0.474 19 I N -1.513 118.984 120.570 -0.123 0.000 2.315 19 I HA -0.629 3.329 4.170 -0.354 0.000 0.248 19 I C 1.583 177.464 176.117 -0.393 0.000 1.117 19 I CA 4.017 65.111 61.300 -0.343 0.000 1.404 19 I CB -0.021 37.688 38.000 -0.484 0.000 1.071 19 I HN -0.413 7.768 8.210 0.074 0.073 0.419 20 S N 0.300 115.783 115.700 -0.363 0.000 2.383 20 S HA -0.304 3.995 4.470 -0.284 0.000 0.227 20 S C 2.614 177.119 174.600 -0.159 0.000 1.026 20 S CA 3.509 61.550 58.200 -0.264 0.000 0.981 20 S CB -0.388 62.682 63.200 -0.215 0.000 0.818 20 S HN 0.595 8.522 8.310 -0.334 0.183 0.472 21 G N 2.121 110.817 108.800 -0.174 0.000 2.421 21 G HA2 -0.268 3.673 3.960 -0.033 0.000 0.216 21 G HA3 -0.268 3.608 3.960 -0.141 0.000 0.216 21 G C 0.793 175.637 174.900 -0.093 0.000 1.171 21 G CA 1.929 46.967 45.100 -0.103 0.000 0.775 21 G HN -0.196 7.971 8.290 -0.204 0.000 0.543 22 I N 2.344 122.762 120.570 -0.253 0.000 2.226 22 I HA -0.564 3.480 4.170 -0.211 0.000 0.245 22 I C 1.594 177.616 176.117 -0.158 0.000 1.100 22 I CA 3.669 64.821 61.300 -0.246 0.000 1.374 22 I CB -0.037 37.737 38.000 -0.377 0.000 1.057 22 I HN -0.527 7.463 8.210 -0.367 0.000 0.413 23 Q N -0.166 119.542 119.800 -0.154 0.000 2.084 23 Q HA -0.355 3.913 4.340 -0.121 0.000 0.202 23 Q C 2.139 178.106 176.000 -0.054 0.000 0.978 23 Q CA 3.152 58.887 55.803 -0.113 0.000 0.844 23 Q CB -0.394 28.259 28.738 -0.141 0.000 0.898 23 Q HN -0.107 8.043 8.270 -0.201 0.000 0.426 24 Y N 0.483 120.699 120.300 -0.140 0.000 2.114 24 Y HA -0.372 4.124 4.550 -0.090 0.000 0.284 24 Y C 1.986 177.830 175.900 -0.094 0.000 1.143 24 Y CA 3.302 61.339 58.100 -0.105 0.000 1.135 24 Y CB 0.069 38.466 38.460 -0.104 0.000 0.980 24 Y HN -0.082 8.138 8.280 0.076 0.105 0.499 25 L N -2.568 118.549 121.223 -0.177 0.000 2.141 25 L HA -0.302 3.799 4.340 -0.398 0.000 0.209 25 L C 1.463 178.206 176.870 -0.212 0.000 1.094 25 L CA 2.767 57.461 54.840 -0.243 0.000 0.763 25 L CB 0.269 42.273 42.059 -0.091 0.000 0.908 25 L HN 0.156 8.301 8.230 0.040 0.109 0.437 26 A N -2.231 120.492 122.820 -0.161 0.000 1.908 26 A HA -0.304 3.948 4.320 -0.114 0.000 0.218 26 A C 2.108 179.608 177.584 -0.139 0.000 1.181 26 A CA 2.603 54.562 52.037 -0.130 0.000 0.627 26 A CB -0.378 18.556 19.000 -0.110 0.000 0.818 26 A HN -0.035 7.912 8.150 -0.142 0.118 0.445 27 G N -3.472 105.227 108.800 -0.168 0.000 2.551 27 G HA2 -0.111 3.778 3.960 -0.118 0.000 0.216 27 G HA3 -0.111 3.761 3.960 -0.148 0.000 0.216 27 G C -0.059 174.719 174.900 -0.203 0.000 1.137 27 G CA 0.630 45.635 45.100 -0.157 0.000 0.798 27 G HN -0.701 7.479 8.290 -0.184 0.000 0.536 28 L N 0.265 121.304 121.223 -0.308 0.000 2.892 28 L HA 0.319 4.522 4.340 -0.228 0.000 0.251 28 L C -1.101 175.622 176.870 -0.246 0.000 1.339 28 L CA -0.885 53.762 54.840 -0.322 0.000 0.900 28 L CB 0.042 41.749 42.059 -0.588 0.000 1.246 28 L HN -0.542 7.331 8.230 -0.361 0.140 0.524 29 S N 0.765 116.365 115.700 -0.166 0.000 2.718 29 S HA 0.328 4.726 4.470 -0.119 0.000 0.292 29 S C -0.758 173.791 174.600 -0.085 0.000 1.125 29 S CA -0.729 57.401 58.200 -0.117 0.000 1.013 29 S CB 1.464 64.604 63.200 -0.100 0.000 1.192 29 S HN 0.002 8.221 8.310 -0.151 0.000 0.535 30 T N 0.000 114.516 114.554 -0.063 0.000 3.816 30 T HA 0.000 4.321 4.350 -0.049 0.000 0.228 30 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 30 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 30 T HN 0.000 8.204 8.240 -0.061 0.000 0.658