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 1trz_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH 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 0.000 175.782 175.800 -0.029 0.000 0.967 1 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 1 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 2 V N 3.531 123.237 119.914 -0.347 0.000 2.999 2 V HA 0.113 4.217 4.120 -0.026 0.000 0.307 2 V C -0.346 175.766 176.094 0.030 0.000 1.084 2 V CA 0.277 62.479 62.300 -0.163 0.000 1.155 2 V CB 0.986 32.642 31.823 -0.278 0.000 0.975 2 V HN 0.701 nan 8.190 nan 0.000 0.490 3 N N 4.230 122.930 118.700 0.001 0.000 2.898 3 N HA 0.453 5.177 4.740 -0.026 0.000 0.245 3 N C -0.767 174.720 175.510 -0.039 0.000 1.185 3 N CA -0.549 52.501 53.050 0.000 0.000 0.879 3 N CB 0.525 39.009 38.487 -0.005 0.000 1.157 3 N HN 0.822 nan 8.380 nan 0.000 0.503 4 Q N -0.041 119.732 119.800 -0.045 0.000 2.590 4 Q HA 0.383 4.708 4.340 -0.026 0.000 0.295 4 Q C -1.190 174.759 176.000 -0.086 0.000 0.973 4 Q CA -0.958 54.808 55.803 -0.062 0.000 0.768 4 Q CB 0.952 29.680 28.738 -0.016 0.000 1.479 4 Q HN 0.243 nan 8.270 nan 0.000 0.419 5 H N 0.879 119.954 119.070 0.009 0.000 2.899 5 H HA 0.238 4.777 4.556 -0.029 0.000 0.303 5 H C -0.670 174.673 175.328 0.025 0.000 1.042 5 H CA 0.328 56.388 56.048 0.020 0.000 1.479 5 H CB 0.413 30.184 29.762 0.015 0.000 1.493 5 H HN 0.368 nan 8.280 nan 0.000 0.534 6 L N 4.696 125.996 121.223 0.129 0.000 2.280 6 L HA 0.287 4.611 4.340 -0.026 0.000 0.287 6 L C -0.292 176.659 176.870 0.134 0.000 1.023 6 L CA -0.348 54.562 54.840 0.117 0.000 0.819 6 L CB 0.955 43.074 42.059 0.099 0.000 1.212 6 L HN 0.586 nan 8.230 nan 0.000 0.420 7 C N 1.705 121.098 119.300 0.155 0.000 2.971 7 C HA 0.873 5.317 4.460 -0.026 0.000 0.310 7 C C 1.115 176.173 174.990 0.113 0.000 1.285 7 C CA -0.067 59.032 59.018 0.135 0.000 1.593 7 C CB 1.139 28.953 27.740 0.123 0.000 2.076 7 C HN 1.072 nan 8.230 nan 0.000 0.472 8 G N 2.138 110.981 108.800 0.071 0.000 2.634 8 G HA2 -0.325 3.620 3.960 -0.026 0.000 0.309 8 G HA3 -0.325 3.620 3.960 -0.026 0.000 0.309 8 G C 1.188 176.018 174.900 -0.118 0.000 1.265 8 G CA 1.230 46.329 45.100 -0.002 0.000 0.998 8 G HN 1.703 nan 8.290 nan 0.000 0.551 9 S N -0.656 114.922 115.700 -0.203 0.000 2.474 9 S HA -0.083 4.372 4.470 -0.026 0.000 0.235 9 S C 1.747 176.171 174.600 -0.294 0.000 0.997 9 S CA 1.848 59.883 58.200 -0.275 0.000 0.949 9 S CB -0.407 62.618 63.200 -0.293 0.000 0.766 9 S HN 0.715 nan 8.310 nan 0.000 0.517 10 H N 0.857 119.892 119.070 -0.059 0.000 2.395 10 H HA 0.107 4.645 4.556 -0.031 0.000 0.299 10 H C 2.166 177.462 175.328 -0.053 0.000 1.070 10 H CA 1.338 57.360 56.048 -0.043 0.000 1.356 10 H CB -0.557 29.194 29.762 -0.017 0.000 1.401 10 H HN 0.356 nan 8.280 nan 0.000 0.524 11 L N 0.859 122.101 121.223 0.032 0.000 2.017 11 L HA -0.112 4.212 4.340 -0.026 0.000 0.208 11 L C 2.402 179.178 176.870 -0.156 0.000 1.073 11 L CA 1.150 55.975 54.840 -0.025 0.000 0.745 11 L CB -0.896 41.166 42.059 0.006 0.000 0.894 11 L HN -0.047 nan 8.230 nan 0.000 0.432 12 V N -0.314 119.432 119.914 -0.279 0.000 2.295 12 V HA -0.264 3.841 4.120 -0.026 0.000 0.246 12 V C 2.667 178.603 176.094 -0.263 0.000 1.049 12 V CA 1.830 63.919 62.300 -0.351 0.000 1.024 12 V CB -0.596 31.015 31.823 -0.353 0.000 0.648 12 V HN 0.460 nan 8.190 nan 0.000 0.447 13 E N 0.349 120.462 120.200 -0.144 0.000 2.110 13 E HA -0.158 4.177 4.350 -0.026 0.000 0.193 13 E C 2.156 178.754 176.600 -0.003 0.000 0.988 13 E CA 1.478 57.848 56.400 -0.050 0.000 0.804 13 E CB -0.494 29.192 29.700 -0.023 0.000 0.745 13 E HN 0.544 nan 8.360 nan 0.000 0.458 14 A N 0.192 122.998 122.820 -0.022 0.000 1.877 14 A HA -0.142 4.163 4.320 -0.026 0.000 0.216 14 A C 2.302 179.838 177.584 -0.080 0.000 1.186 14 A CA 1.361 53.426 52.037 0.048 0.000 0.620 14 A CB -0.739 18.328 19.000 0.111 0.000 0.822 14 A HN 0.319 nan 8.150 nan 0.000 0.443 15 L N -2.189 118.857 121.223 -0.295 0.000 2.083 15 L HA -0.186 4.139 4.340 -0.026 0.000 0.209 15 L C 2.579 179.092 176.870 -0.595 0.000 1.083 15 L CA 1.672 56.172 54.840 -0.566 0.000 0.752 15 L CB -0.550 40.909 42.059 -1.000 0.000 0.899 15 L HN 0.599 nan 8.230 nan 0.000 0.433 16 Y N 0.376 120.303 120.300 -0.622 0.000 2.145 16 Y HA -0.315 4.229 4.550 -0.011 0.000 0.286 16 Y C 2.349 178.216 175.900 -0.055 0.000 1.145 16 Y CA 1.792 59.777 58.100 -0.192 0.000 1.148 16 Y CB -0.234 38.206 38.460 -0.033 0.000 0.981 16 Y HN 0.057 nan 8.280 nan 0.000 0.507 17 L N -0.506 120.716 121.223 -0.002 0.000 1.994 17 L HA -0.144 4.180 4.340 -0.026 0.000 0.208 17 L C 2.253 179.089 176.870 -0.057 0.000 1.071 17 L CA 1.878 56.704 54.840 -0.023 0.000 0.745 17 L CB -1.158 40.961 42.059 0.100 0.000 0.892 17 L HN 0.143 nan 8.230 nan 0.000 0.431 18 V N -1.177 118.704 119.914 -0.056 0.000 2.427 18 V HA -0.284 3.821 4.120 -0.026 0.000 0.248 18 V C 2.505 178.540 176.094 -0.098 0.000 1.051 18 V CA 1.730 63.972 62.300 -0.097 0.000 1.048 18 V CB -0.618 31.089 31.823 -0.194 0.000 0.666 18 V HN 0.646 nan 8.190 nan 0.000 0.456 19 C N -0.512 118.731 119.300 -0.096 0.000 2.485 19 C HA 0.421 4.866 4.460 -0.026 0.000 0.277 19 C C 2.003 176.976 174.990 -0.030 0.000 1.376 19 C CA -0.002 59.002 59.018 -0.024 0.000 1.759 19 C CB -1.221 26.563 27.740 0.073 0.000 1.970 19 C HN 0.785 nan 8.230 nan 0.000 0.509 20 G N 1.214 109.948 108.800 -0.110 0.000 2.596 20 G HA2 -0.360 3.584 3.960 -0.026 0.000 0.295 20 G HA3 -0.360 3.584 3.960 -0.026 0.000 0.295 20 G C 0.568 175.417 174.900 -0.085 0.000 1.240 20 G CA 0.791 45.805 45.100 -0.144 0.000 0.985 20 G HN 0.491 nan 8.290 nan 0.000 0.555 21 E N 0.485 120.655 120.200 -0.050 0.000 2.338 21 E HA -0.037 4.298 4.350 -0.026 0.000 0.197 21 E C 2.713 179.323 176.600 0.016 0.000 1.007 21 E CA 0.768 57.159 56.400 -0.014 0.000 0.849 21 E CB -0.060 29.634 29.700 -0.010 0.000 0.774 21 E HN 0.454 nan 8.360 nan 0.000 0.506 22 R N 0.116 120.632 120.500 0.027 0.000 2.081 22 R HA -0.028 4.297 4.340 -0.026 0.000 0.235 22 R C 1.105 177.458 176.300 0.088 0.000 1.131 22 R CA 0.828 56.961 56.100 0.054 0.000 0.960 22 R CB -0.234 30.102 30.300 0.060 0.000 0.856 22 R HN 0.215 nan 8.270 nan 0.000 0.436 23 G N -0.097 108.782 108.800 0.132 0.000 2.728 23 G HA2 -0.182 3.762 3.960 -0.026 0.000 0.294 23 G HA3 -0.182 3.762 3.960 -0.026 0.000 0.294 23 G C -0.483 174.599 174.900 0.304 0.000 1.342 23 G CA -0.232 44.972 45.100 0.173 0.000 0.866 23 G HN 0.361 nan 8.290 nan 0.000 0.534 24 F N -2.514 117.503 119.950 0.111 0.000 2.817 24 F HA 0.828 5.338 4.527 -0.028 0.000 0.317 24 F C -0.832 175.093 175.800 0.208 0.000 1.168 24 F CA -1.713 56.349 58.000 0.104 0.000 0.911 24 F CB 1.007 40.016 39.000 0.014 0.000 1.337 24 F HN 1.315 nan 8.300 nan 0.000 0.464 25 F N 0.957 121.081 119.950 0.290 0.000 2.529 25 F HA 0.710 5.224 4.527 -0.022 0.000 0.320 25 F C -2.032 173.990 175.800 0.370 0.000 1.118 25 F CA -1.549 56.556 58.000 0.174 0.000 0.915 25 F CB 1.469 40.517 39.000 0.081 0.000 1.161 25 F HN 0.693 nan 8.300 nan 0.000 0.445 26 Y N 3.680 124.126 120.300 0.244 0.000 2.376 26 Y HA 0.544 5.089 4.550 -0.008 0.000 0.326 26 Y C -0.636 175.369 175.900 0.174 0.000 0.970 26 Y CA -0.783 57.433 58.100 0.193 0.000 1.248 26 Y CB 1.549 40.166 38.460 0.262 0.000 1.117 26 Y HN 0.844 nan 8.280 nan 0.000 0.476 27 T N 4.847 119.220 114.554 -0.303 0.000 3.226 27 T HA 0.284 4.619 4.350 -0.026 0.000 0.378 27 T C -2.045 172.446 174.700 -0.349 0.000 1.380 27 T CA -1.521 60.444 62.100 -0.225 0.000 1.396 27 T CB 1.003 69.915 68.868 0.074 0.000 1.044 27 T HN 0.522 nan 8.240 nan 0.000 0.586 28 P HA 0.072 nan 4.420 nan 0.000 0.226 28 P C 0.756 177.976 177.300 -0.134 0.000 1.153 28 P CA 0.530 63.426 63.100 -0.340 0.000 0.777 28 P CB -0.321 31.201 31.700 -0.297 0.000 0.794 29 K N 1.424 121.758 120.400 -0.109 0.000 2.321 29 K HA 0.203 4.508 4.320 -0.026 0.000 0.266 29 K C 0.990 177.572 176.600 -0.030 0.000 1.215 29 K CA 1.153 57.411 56.287 -0.048 0.000 1.225 29 K CB -2.119 30.361 32.500 -0.032 0.000 0.827 29 K HN 0.606 nan 8.250 nan 0.000 0.478 30 T N 0.000 114.543 114.554 -0.018 0.000 3.816 30 T HA 0.000 4.335 4.350 -0.026 0.000 0.228 30 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 30 T CB 0.000 68.870 68.868 0.003 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658