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 2jvy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSDFCCPKCQ YQAPDMDTLQ IHVMEFIE 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 S HA 0.000 4.392 4.470 -0.130 0.000 0.327 1 S C 0.000 174.466 174.600 -0.224 0.000 1.055 1 S CA 0.000 58.099 58.200 -0.169 0.000 1.107 1 S CB 0.000 63.083 63.200 -0.195 0.000 0.593 2 S N 3.025 118.619 115.700 -0.176 0.000 2.710 2 S HA 0.028 4.395 4.470 -0.171 0.000 0.224 2 S C -1.443 173.042 174.600 -0.192 0.000 0.948 2 S CA 0.786 58.889 58.200 -0.162 0.000 0.949 2 S CB 0.038 63.184 63.200 -0.090 0.000 0.778 2 S HN 0.361 8.589 8.310 -0.138 0.000 0.498 3 D N -3.317 116.905 120.400 -0.298 0.000 2.652 3 D HA 0.138 4.759 4.640 -0.117 -0.051 0.285 3 D C -2.032 173.977 176.300 -0.485 0.000 1.173 3 D CA -1.178 52.675 54.000 -0.245 0.000 0.981 3 D CB 2.781 43.496 40.800 -0.142 0.000 1.440 3 D HN -0.867 7.181 8.370 -0.334 0.121 0.485 4 F N -0.992 118.940 119.950 -0.032 0.000 2.496 4 F HA 0.311 4.836 4.527 -0.004 0.000 0.341 4 F C -0.481 175.311 175.800 -0.014 0.000 1.134 4 F CA -0.862 57.135 58.000 -0.006 0.000 0.968 4 F CB 2.863 41.878 39.000 0.026 0.000 1.205 4 F HN 0.754 9.022 8.300 0.138 0.115 0.436 5 C N 4.198 123.563 119.300 0.109 0.000 2.536 5 C HA 0.226 4.822 4.460 0.016 -0.127 0.396 5 C C 0.429 175.500 174.990 0.136 0.000 1.279 5 C CA -1.550 57.508 59.018 0.066 0.000 2.148 5 C CB -0.295 27.456 27.740 0.019 0.000 2.584 5 C HN 0.395 8.667 8.230 0.069 0.000 0.579 6 C N 6.488 125.882 119.300 0.156 0.000 2.576 6 C HA 0.233 4.843 4.460 0.250 0.000 0.401 6 C C 0.294 175.384 174.990 0.166 0.000 1.314 6 C CA -2.364 56.790 59.018 0.227 0.000 1.855 6 C CB -0.290 27.661 27.740 0.351 0.000 2.537 6 C HN 0.906 9.105 8.230 0.126 0.107 0.578 7 P HA -0.022 4.436 4.420 0.062 0.000 0.242 7 P C -1.037 176.310 177.300 0.078 0.000 1.197 7 P CA 1.002 64.146 63.100 0.074 0.000 0.765 7 P CB -0.474 31.239 31.700 0.022 0.000 0.936 8 K N -3.717 116.758 120.400 0.124 0.000 2.380 8 K HA 0.120 4.487 4.320 0.078 0.000 0.198 8 K C -0.485 176.190 176.600 0.124 0.000 1.070 8 K CA -0.239 56.116 56.287 0.112 0.000 1.040 8 K CB 1.168 33.743 32.500 0.124 0.000 0.903 8 K HN -0.207 8.032 8.250 0.172 0.114 0.549 9 C N -1.375 118.019 119.300 0.158 0.000 3.336 9 C HA 0.435 4.972 4.460 0.129 0.000 0.352 9 C C -1.448 173.621 174.990 0.132 0.000 1.567 9 C CA -1.098 58.019 59.018 0.165 0.000 1.328 9 C CB 2.711 30.611 27.740 0.267 0.000 1.922 9 C HN -0.397 7.815 8.230 0.163 0.116 0.439 10 Q N -1.500 118.374 119.800 0.124 0.000 2.280 10 Q HA -0.156 4.220 4.340 0.060 0.000 0.201 10 Q C -0.948 175.099 176.000 0.079 0.000 0.890 10 Q CA 0.044 55.895 55.803 0.081 0.000 0.947 10 Q CB 0.157 28.930 28.738 0.057 0.000 1.081 10 Q HN 0.137 8.487 8.270 0.133 0.000 0.502 11 Y N 1.817 122.109 120.300 -0.014 0.000 2.377 11 Y HA -0.155 4.356 4.550 -0.065 0.000 0.330 11 Y C -1.936 173.894 175.900 -0.117 0.000 1.108 11 Y CA 0.108 58.153 58.100 -0.093 0.000 1.308 11 Y CB 0.699 39.036 38.460 -0.204 0.000 1.216 11 Y HN -0.617 7.726 8.280 0.249 0.086 0.518 12 Q N 5.979 125.393 119.800 -0.642 0.000 2.340 12 Q HA 0.447 4.795 4.340 -0.192 -0.123 0.268 12 Q C -2.026 173.617 176.000 -0.595 0.000 1.031 12 Q CA -2.457 53.097 55.803 -0.416 0.000 0.804 12 Q CB 2.789 31.384 28.738 -0.237 0.000 1.286 12 Q HN 0.045 7.783 8.270 -0.887 0.000 0.448 13 A N 3.696 126.387 122.820 -0.216 0.000 2.312 13 A HA 0.524 4.732 4.320 -0.187 0.000 0.326 13 A C -1.429 176.181 177.584 0.042 0.000 1.172 13 A CA -3.609 48.394 52.037 -0.057 0.000 0.821 13 A CB 0.972 20.069 19.000 0.161 0.000 1.166 13 A HN 0.906 8.921 8.150 -0.042 0.110 0.493 14 P HA -0.046 4.381 4.420 0.012 0.000 0.226 14 P C -0.806 176.587 177.300 0.155 0.000 1.153 14 P CA 1.063 64.195 63.100 0.052 0.000 0.777 14 P CB 0.385 32.101 31.700 0.026 0.000 0.794 15 D N -6.042 114.479 120.400 0.202 0.000 2.661 15 D HA 0.113 4.965 4.640 0.352 0.000 0.228 15 D C 0.203 176.573 176.300 0.117 0.000 1.183 15 D CA -1.731 52.403 54.000 0.223 0.000 0.844 15 D CB 2.771 43.635 40.800 0.106 0.000 1.555 15 D HN -0.839 7.576 8.370 0.162 0.053 0.453 16 M N 1.251 120.727 119.600 -0.207 0.000 2.229 16 M HA -0.285 3.787 4.480 -0.679 0.000 0.264 16 M C 1.018 177.181 176.300 -0.228 0.000 1.063 16 M CA 3.436 58.360 55.300 -0.627 0.000 1.114 16 M CB 0.050 31.971 32.600 -1.130 0.000 1.387 16 M HN 0.287 8.504 8.290 -0.123 0.000 0.420 17 D N -0.366 119.965 120.400 -0.116 0.000 2.144 17 D HA -0.187 4.414 4.640 -0.065 0.000 0.200 17 D C 1.814 178.112 176.300 -0.004 0.000 0.978 17 D CA 3.674 57.643 54.000 -0.052 0.000 0.833 17 D CB 0.174 40.956 40.800 -0.029 0.000 0.961 17 D HN 0.378 9.044 8.370 -0.100 -0.356 0.470 18 T N 2.805 117.377 114.554 0.030 0.000 2.746 18 T HA -0.369 4.023 4.350 0.070 0.000 0.267 18 T C 1.864 176.641 174.700 0.129 0.000 1.039 18 T CA 3.962 66.111 62.100 0.082 0.000 1.142 18 T CB -0.007 68.925 68.868 0.108 0.000 0.866 18 T HN -0.777 7.539 8.240 0.025 -0.061 0.444 19 L N 1.463 122.759 121.223 0.122 0.000 2.083 19 L HA -0.259 4.246 4.340 0.275 0.000 0.209 19 L C 1.047 178.012 176.870 0.159 0.000 1.083 19 L CA 3.242 58.194 54.840 0.186 0.000 0.752 19 L CB -0.435 41.719 42.059 0.158 0.000 0.899 19 L HN -0.120 8.077 8.230 0.074 0.078 0.433 20 Q N -0.351 119.482 119.800 0.055 0.000 2.170 20 Q HA -0.280 4.059 4.340 -0.001 0.000 0.203 20 Q C 2.879 178.860 176.000 -0.031 0.000 0.976 20 Q CA 2.654 58.455 55.803 -0.004 0.000 0.858 20 Q CB -0.607 28.107 28.738 -0.040 0.000 0.907 20 Q HN -0.107 8.089 8.270 0.015 0.083 0.433 21 I N -0.940 119.636 120.570 0.010 0.000 2.353 21 I HA -0.294 3.849 4.170 -0.045 0.000 0.248 21 I C 1.631 177.748 176.117 0.002 0.000 1.119 21 I CA 2.987 64.283 61.300 -0.005 0.000 1.417 21 I CB -0.090 37.919 38.000 0.016 0.000 1.078 21 I HN -0.334 7.791 8.210 0.034 0.105 0.421 22 H N 1.044 120.092 119.070 -0.036 0.000 2.270 22 H HA -0.229 4.255 4.556 -0.120 0.000 0.299 22 H C 1.737 177.022 175.328 -0.071 0.000 1.077 22 H CA 3.216 59.220 56.048 -0.074 0.000 1.294 22 H CB 0.454 30.192 29.762 -0.040 0.000 1.371 22 H HN -0.214 8.091 8.280 0.188 0.088 0.491 23 V N -5.473 114.401 119.914 -0.067 0.000 2.427 23 V HA -0.179 3.814 4.120 -0.213 0.000 0.248 23 V C 0.206 176.150 176.094 -0.249 0.000 1.051 23 V CA 1.577 63.796 62.300 -0.134 0.000 1.048 23 V CB 0.751 32.627 31.823 0.088 0.000 0.666 23 V HN -0.100 8.175 8.190 0.141 0.000 0.456 24 M N -0.136 119.317 119.600 -0.244 0.000 2.573 24 M HA -0.448 3.987 4.480 -0.212 -0.082 0.184 24 M C -0.988 175.092 176.300 -0.366 0.000 0.953 24 M CA 0.586 55.738 55.300 -0.248 0.000 0.592 24 M CB -2.274 30.219 32.600 -0.179 0.000 1.151 24 M HN -0.307 7.772 8.290 -0.177 0.105 0.850 25 E N -4.296 115.530 120.200 -0.623 0.000 8.077 25 E HA -0.384 3.191 4.350 -1.292 0.000 0.162 25 E C -1.406 174.558 176.600 -1.060 0.000 1.458 25 E CA 1.237 57.092 56.400 -0.907 0.000 2.527 25 E CB 0.125 29.592 29.700 -0.388 0.000 1.500 25 E HN -0.132 7.871 8.360 -0.595 0.000 0.455 26 F N -2.426 117.515 119.950 -0.015 0.000 2.726 26 F HA 0.193 4.709 4.527 -0.018 0.000 0.324 26 F C -0.509 175.284 175.800 -0.012 0.000 1.140 26 F CA -0.894 57.099 58.000 -0.012 0.000 0.964 26 F CB 1.380 40.378 39.000 -0.003 0.000 1.399 26 F HN -0.191 7.945 8.300 -0.273 0.000 0.491 27 I N -0.766 119.926 120.570 0.203 0.000 3.891 27 I HA 0.157 4.374 4.170 0.079 0.000 0.331 27 I C -0.613 175.562 176.117 0.097 0.000 1.406 27 I CA 0.862 62.225 61.300 0.105 0.000 1.139 27 I CB -0.223 37.816 38.000 0.065 0.000 1.056 27 I HN 0.250 8.604 8.210 0.241 0.000 0.399 28 E N 0.000 120.283 120.200 0.138 0.000 2.725 28 E HA 0.000 4.378 4.350 0.047 0.000 0.291 28 E CA 0.000 56.443 56.400 0.071 0.000 0.976 28 E CB 0.000 29.704 29.700 0.007 0.000 0.812 28 E HN 0.000 8.404 8.360 0.242 0.101 0.440