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 1xw7_1_D 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 0.000 175.820 175.800 0.034 0.000 0.967 1 F CA 0.000 58.014 58.000 0.023 0.000 1.383 1 F CB 0.000 39.013 39.000 0.022 0.000 1.145 2 V N 1.146 121.282 119.914 0.370 0.000 3.099 2 V HA 0.211 4.330 4.120 -0.000 0.000 0.387 2 V C 1.112 177.350 176.094 0.239 0.000 1.358 2 V CA 0.372 62.818 62.300 0.243 0.000 1.528 2 V CB -0.560 31.375 31.823 0.186 0.000 1.342 2 V HN 0.803 nan 8.190 nan 0.000 0.513 3 N N 1.513 120.321 118.700 0.180 0.000 2.104 3 N HA -0.224 4.515 4.740 -0.000 0.000 0.190 3 N C 1.850 177.407 175.510 0.079 0.000 1.024 3 N CA 1.982 55.072 53.050 0.067 0.000 0.853 3 N CB -0.212 38.271 38.487 -0.006 0.000 1.008 3 N HN 0.795 nan 8.380 nan 0.000 0.424 4 Q N -0.730 119.134 119.800 0.107 0.000 2.124 4 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 4 Q C 1.756 177.838 176.000 0.135 0.000 0.977 4 Q CA 1.573 57.439 55.803 0.106 0.000 0.850 4 Q CB -0.158 28.647 28.738 0.111 0.000 0.901 4 Q HN 0.592 nan 8.270 nan 0.000 0.429 5 H N 0.246 119.364 119.070 0.082 0.000 2.326 5 H HA -0.036 4.520 4.556 -0.000 0.000 0.301 5 H C 1.902 177.276 175.328 0.076 0.000 1.081 5 H CA 1.862 57.960 56.048 0.083 0.000 1.334 5 H CB -0.165 29.645 29.762 0.081 0.000 1.385 5 H HN 0.239 nan 8.280 nan 0.000 0.504 6 L N -0.849 120.414 121.223 0.067 0.000 2.093 6 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 6 L C 2.925 179.851 176.870 0.093 0.000 1.085 6 L CA 1.042 55.910 54.840 0.048 0.000 0.755 6 L CB -0.752 41.365 42.059 0.097 0.000 0.904 6 L HN 0.471 nan 8.230 nan 0.000 0.435 7 C N 0.842 120.168 119.300 0.044 0.000 2.436 7 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 7 C C 2.966 177.973 174.990 0.028 0.000 1.241 7 C CA 1.028 60.064 59.018 0.029 0.000 1.721 7 C CB -1.251 26.490 27.740 0.001 0.000 2.043 7 C HN 0.645 nan 8.230 nan 0.000 0.472 8 G N -0.424 108.367 108.800 -0.015 0.000 2.469 8 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.220 8 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.220 8 G C 1.931 176.696 174.900 -0.225 0.000 1.136 8 G CA 1.481 46.528 45.100 -0.088 0.000 0.759 8 G HN 0.668 nan 8.290 nan 0.000 0.562 9 S N -0.298 115.270 115.700 -0.219 0.000 2.382 9 S HA -0.161 4.308 4.470 -0.000 0.000 0.228 9 S C 2.118 176.552 174.600 -0.276 0.000 1.027 9 S CA 1.556 59.588 58.200 -0.280 0.000 0.991 9 S CB -0.520 62.499 63.200 -0.301 0.000 0.823 9 S HN 0.629 nan 8.310 nan 0.000 0.469 10 H N 0.535 119.504 119.070 -0.167 0.000 2.395 10 H HA 0.095 4.651 4.556 -0.000 0.000 0.299 10 H C 2.209 177.442 175.328 -0.159 0.000 1.070 10 H CA 1.383 57.349 56.048 -0.137 0.000 1.356 10 H CB -0.225 29.475 29.762 -0.104 0.000 1.401 10 H HN 0.371 nan 8.280 nan 0.000 0.524 11 L N 0.241 121.429 121.223 -0.058 0.000 2.012 11 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 11 L C 2.665 179.376 176.870 -0.266 0.000 1.073 11 L CA 0.822 55.582 54.840 -0.133 0.000 0.748 11 L CB -0.357 41.640 42.059 -0.102 0.000 0.891 11 L HN 0.057 nan 8.230 nan 0.000 0.431 12 V N -0.280 119.427 119.914 -0.346 0.000 2.407 12 V HA -0.303 3.816 4.120 -0.000 0.000 0.248 12 V C 2.428 178.325 176.094 -0.328 0.000 1.055 12 V CA 1.977 64.026 62.300 -0.419 0.000 1.049 12 V CB -0.414 31.222 31.823 -0.311 0.000 0.662 12 V HN 0.480 nan 8.190 nan 0.000 0.455 13 E N 0.116 120.188 120.200 -0.214 0.000 2.077 13 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 13 E C 2.227 178.783 176.600 -0.074 0.000 0.989 13 E CA 1.383 57.708 56.400 -0.125 0.000 0.800 13 E CB -0.266 29.350 29.700 -0.141 0.000 0.746 13 E HN 0.577 nan 8.360 nan 0.000 0.452 14 A N 0.747 123.490 122.820 -0.128 0.000 1.873 14 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 14 A C 2.191 179.656 177.584 -0.197 0.000 1.186 14 A CA 1.194 53.160 52.037 -0.118 0.000 0.616 14 A CB -0.744 18.193 19.000 -0.105 0.000 0.823 14 A HN 0.305 nan 8.150 nan 0.000 0.442 15 L N -1.958 119.036 121.223 -0.381 0.000 2.079 15 L HA -0.232 4.107 4.340 -0.000 0.000 0.210 15 L C 2.583 179.166 176.870 -0.478 0.000 1.081 15 L CA 1.838 56.334 54.840 -0.573 0.000 0.752 15 L CB -0.701 40.678 42.059 -1.133 0.000 0.896 15 L HN 0.601 nan 8.230 nan 0.000 0.433 16 Y N 0.684 120.681 120.300 -0.506 0.000 2.097 16 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 16 Y C 2.410 178.282 175.900 -0.047 0.000 1.152 16 Y CA 1.949 59.982 58.100 -0.112 0.000 1.136 16 Y CB -0.253 38.186 38.460 -0.035 0.000 0.975 16 Y HN 0.050 nan 8.280 nan 0.000 0.498 17 L N -0.701 120.478 121.223 -0.074 0.000 2.027 17 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 17 L C 2.232 179.016 176.870 -0.144 0.000 1.074 17 L CA 1.688 56.456 54.840 -0.119 0.000 0.745 17 L CB -0.920 41.130 42.059 -0.015 0.000 0.898 17 L HN 0.144 nan 8.230 nan 0.000 0.433 18 V N -1.021 118.820 119.914 -0.122 0.000 2.307 18 V HA -0.321 3.799 4.120 -0.000 0.000 0.245 18 V C 2.523 178.561 176.094 -0.093 0.000 1.045 18 V CA 1.942 64.181 62.300 -0.100 0.000 1.024 18 V CB -0.741 31.022 31.823 -0.099 0.000 0.651 18 V HN 0.647 nan 8.190 nan 0.000 0.449 19 C N -0.088 119.155 119.300 -0.095 0.000 2.456 19 C HA 0.301 4.760 4.460 -0.000 0.000 0.279 19 C C 2.052 177.011 174.990 -0.052 0.000 1.427 19 C CA 0.034 59.031 59.018 -0.036 0.000 1.778 19 C CB -1.705 26.071 27.740 0.060 0.000 1.842 19 C HN 0.833 nan 8.230 nan 0.000 0.531 20 G N 1.222 109.943 108.800 -0.131 0.000 2.652 20 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.318 20 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.318 20 G C 0.668 175.511 174.900 -0.096 0.000 1.295 20 G CA 0.858 45.872 45.100 -0.144 0.000 0.999 20 G HN 0.518 nan 8.290 nan 0.000 0.548 21 E N 0.602 120.768 120.200 -0.057 0.000 2.333 21 E HA -0.061 4.289 4.350 -0.000 0.000 0.198 21 E C 2.701 179.299 176.600 -0.004 0.000 1.007 21 E CA 0.872 57.256 56.400 -0.027 0.000 0.845 21 E CB -0.072 29.617 29.700 -0.018 0.000 0.766 21 E HN 0.491 nan 8.360 nan 0.000 0.507 22 R N 0.347 120.850 120.500 0.005 0.000 2.148 22 R HA 0.010 4.350 4.340 -0.000 0.000 0.227 22 R C 1.127 177.458 176.300 0.051 0.000 1.103 22 R CA 0.506 56.624 56.100 0.031 0.000 0.983 22 R CB -0.229 30.094 30.300 0.039 0.000 0.874 22 R HN 0.162 nan 8.270 nan 0.000 0.451 23 G N 0.505 109.344 108.800 0.064 0.000 2.877 23 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.279 23 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.279 23 G C -0.287 174.719 174.900 0.176 0.000 1.431 23 G CA -0.044 45.106 45.100 0.084 0.000 0.883 23 G HN 0.334 nan 8.290 nan 0.000 0.547 24 F N -2.450 117.519 119.950 0.031 0.000 2.726 24 F HA 0.884 5.411 4.527 -0.001 0.000 0.324 24 F C -0.515 175.334 175.800 0.081 0.000 1.140 24 F CA -2.042 55.943 58.000 -0.025 0.000 0.964 24 F CB 1.161 40.096 39.000 -0.110 0.000 1.399 24 F HN 1.088 nan 8.300 nan 0.000 0.491 25 F N 0.662 120.784 119.950 0.287 0.000 2.507 25 F HA 0.619 5.146 4.527 0.000 0.000 0.328 25 F C -1.884 174.132 175.800 0.361 0.000 1.136 25 F CA -1.649 56.453 58.000 0.171 0.000 0.930 25 F CB 1.011 40.062 39.000 0.086 0.000 1.166 25 F HN 0.642 nan 8.300 nan 0.000 0.436 26 Y N 3.643 124.149 120.300 0.344 0.000 2.491 26 Y HA 0.529 5.079 4.550 0.000 0.000 0.334 26 Y C -0.473 175.576 175.900 0.249 0.000 0.969 26 Y CA -0.962 57.314 58.100 0.293 0.000 1.241 26 Y CB 1.294 39.943 38.460 0.315 0.000 1.105 26 Y HN 0.881 nan 8.280 nan 0.000 0.503 27 T N 8.545 122.995 114.554 -0.173 0.000 3.226 27 T HA 0.284 4.634 4.350 -0.000 0.000 0.378 27 T C -1.908 172.620 174.700 -0.288 0.000 1.380 27 T CA -1.686 60.292 62.100 -0.203 0.000 1.396 27 T CB 0.454 69.337 68.868 0.026 0.000 1.044 27 T HN 0.571 nan 8.240 nan 0.000 0.586 28 P HA -0.012 nan 4.420 nan 0.000 0.229 28 P C 0.066 177.303 177.300 -0.104 0.000 1.150 28 P CA 0.684 63.608 63.100 -0.293 0.000 0.765 28 P CB 0.128 31.664 31.700 -0.274 0.000 0.783 29 K N 0.524 120.869 120.400 -0.092 0.000 3.084 29 K HA 0.190 4.510 4.320 -0.000 0.000 0.172 29 K C 0.496 177.079 176.600 -0.028 0.000 1.078 29 K CA -0.152 56.111 56.287 -0.039 0.000 0.875 29 K CB 0.932 33.414 32.500 -0.029 0.000 1.064 29 K HN 0.116 nan 8.250 nan 0.000 0.597 30 T N 0.000 114.544 114.554 -0.016 0.000 3.816 30 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 30 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 30 T CB 0.000 68.874 68.868 0.010 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658