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 3ins_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 4.516 4.527 -0.019 0.000 0.279 1 F C 0.000 175.787 175.800 -0.021 0.000 0.967 1 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 1 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 2 V N 0.053 120.078 119.914 0.186 0.000 3.019 2 V HA 0.578 4.729 4.120 0.052 0.000 0.317 2 V C -0.865 175.264 176.094 0.058 0.000 1.094 2 V CA -1.108 61.237 62.300 0.075 0.000 1.000 2 V CB 1.753 33.599 31.823 0.038 0.000 1.060 2 V HN 0.725 nan 8.190 nan 0.000 0.443 3 N N 2.283 120.994 118.700 0.019 0.000 2.499 3 N HA 0.497 5.233 4.740 -0.008 0.000 0.281 3 N C -0.851 174.644 175.510 -0.025 0.000 1.098 3 N CA -0.337 52.706 53.050 -0.011 0.000 0.979 3 N CB 1.251 39.717 38.487 -0.034 0.000 1.121 3 N HN 0.613 nan 8.380 nan 0.000 0.466 4 Q N 0.229 120.004 119.800 -0.041 0.000 2.534 4 Q HA 0.233 4.559 4.340 -0.022 0.000 0.290 4 Q C -1.606 174.371 176.000 -0.038 0.000 0.991 4 Q CA -0.737 55.048 55.803 -0.031 0.000 0.783 4 Q CB 1.728 30.465 28.738 -0.001 0.000 1.470 4 Q HN 0.586 nan 8.270 nan 0.000 0.406 5 H N 2.145 121.209 119.070 -0.011 0.000 2.723 5 H HA 0.335 4.891 4.556 -0.000 0.000 0.294 5 H C -0.852 174.470 175.328 -0.010 0.000 1.079 5 H CA 0.197 56.241 56.048 -0.007 0.000 1.411 5 H CB 0.402 30.160 29.762 -0.005 0.000 1.439 5 H HN 0.345 nan 8.280 nan 0.000 0.474 6 L N 4.534 125.827 121.223 0.116 0.000 2.342 6 L HA 0.321 4.703 4.340 0.070 0.000 0.276 6 L C -0.555 176.375 176.870 0.101 0.000 0.997 6 L CA -0.380 54.508 54.840 0.081 0.000 0.838 6 L CB 1.216 43.298 42.059 0.039 0.000 1.224 6 L HN 0.559 nan 8.230 nan 0.000 0.416 7 C N 2.070 121.442 119.300 0.120 0.000 2.707 7 C HA 0.297 4.824 4.460 0.113 0.000 0.313 7 C C 1.520 176.581 174.990 0.117 0.000 1.209 7 C CA -0.696 58.392 59.018 0.118 0.000 1.635 7 C CB 1.462 29.262 27.740 0.101 0.000 2.206 7 C HN 0.595 nan 8.230 nan 0.000 0.485 8 G N 2.438 111.285 108.800 0.079 0.000 2.611 8 G HA2 -0.335 3.654 3.960 0.048 0.000 0.301 8 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.301 8 G C 1.286 176.127 174.900 -0.098 0.000 1.233 8 G CA 1.263 46.371 45.100 0.014 0.000 0.993 8 G HN 1.678 nan 8.290 nan 0.000 0.553 9 S N -0.756 114.839 115.700 -0.176 0.000 2.447 9 S HA -0.110 4.217 4.470 -0.239 0.000 0.233 9 S C 1.812 176.246 174.600 -0.275 0.000 1.006 9 S CA 1.934 59.974 58.200 -0.267 0.000 0.957 9 S CB -0.438 62.593 63.200 -0.281 0.000 0.773 9 S HN 0.715 nan 8.310 nan 0.000 0.507 10 H N 0.648 119.677 119.070 -0.069 0.000 2.423 10 H HA 0.104 4.627 4.556 -0.055 0.000 0.297 10 H C 2.096 177.374 175.328 -0.083 0.000 1.075 10 H CA 1.377 57.390 56.048 -0.058 0.000 1.342 10 H CB -0.379 29.365 29.762 -0.030 0.000 1.395 10 H HN 0.398 nan 8.280 nan 0.000 0.530 11 L N 2.069 123.297 121.223 0.007 0.000 2.056 11 L HA -0.112 4.203 4.340 -0.042 0.000 0.207 11 L C 2.040 178.794 176.870 -0.194 0.000 1.078 11 L CA 1.234 56.038 54.840 -0.061 0.000 0.749 11 L CB -0.616 41.437 42.059 -0.010 0.000 0.901 11 L HN 0.154 nan 8.230 nan 0.000 0.433 12 V N -2.083 117.660 119.914 -0.285 0.000 2.667 12 V HA -0.159 3.690 4.120 -0.452 0.000 0.252 12 V C 1.852 177.813 176.094 -0.223 0.000 1.065 12 V CA 1.648 63.746 62.300 -0.337 0.000 1.083 12 V CB -0.809 30.800 31.823 -0.357 0.000 0.692 12 V HN 0.362 nan 8.190 nan 0.000 0.468 13 E N 1.748 121.872 120.200 -0.128 0.000 2.106 13 E HA -0.068 4.285 4.350 0.003 0.000 0.192 13 E C 2.234 178.823 176.600 -0.020 0.000 0.984 13 E CA 1.473 57.850 56.400 -0.038 0.000 0.806 13 E CB 0.053 29.742 29.700 -0.018 0.000 0.750 13 E HN 0.645 nan 8.360 nan 0.000 0.458 14 A N 1.216 123.986 122.820 -0.085 0.000 1.930 14 A HA -0.117 4.162 4.320 -0.068 0.000 0.217 14 A C 2.289 179.746 177.584 -0.212 0.000 1.175 14 A CA 0.822 52.792 52.037 -0.110 0.000 0.627 14 A CB -0.569 18.377 19.000 -0.090 0.000 0.815 14 A HN 0.143 nan 8.150 nan 0.000 0.443 15 L N -2.016 118.986 121.223 -0.369 0.000 2.056 15 L HA -0.291 3.758 4.340 -0.486 0.000 0.207 15 L C 2.205 178.706 176.870 -0.615 0.000 1.078 15 L CA 0.602 55.043 54.840 -0.666 0.000 0.749 15 L CB -0.597 40.722 42.059 -1.235 0.000 0.901 15 L HN 0.298 nan 8.230 nan 0.000 0.433 16 Y N 1.093 121.074 120.300 -0.532 0.000 2.128 16 Y HA -0.396 4.208 4.550 0.090 0.000 0.284 16 Y C 2.223 178.077 175.900 -0.077 0.000 1.154 16 Y CA 1.082 59.116 58.100 -0.110 0.000 1.149 16 Y CB -0.164 38.300 38.460 0.007 0.000 0.976 16 Y HN -0.094 nan 8.280 nan 0.000 0.505 17 L N -0.517 120.607 121.223 -0.165 0.000 1.989 17 L HA -0.227 3.958 4.340 -0.257 0.000 0.211 17 L C 2.418 179.146 176.870 -0.237 0.000 1.071 17 L CA 1.396 56.122 54.840 -0.190 0.000 0.749 17 L CB -0.557 41.467 42.059 -0.058 0.000 0.890 17 L HN -0.106 nan 8.230 nan 0.000 0.431 18 V N -0.177 119.603 119.914 -0.224 0.000 2.427 18 V HA -0.244 3.743 4.120 -0.220 0.000 0.248 18 V C 2.262 178.248 176.094 -0.180 0.000 1.051 18 V CA 1.056 63.228 62.300 -0.213 0.000 1.048 18 V CB -0.344 31.349 31.823 -0.216 0.000 0.666 18 V HN 0.198 nan 8.190 nan 0.000 0.456 19 C N -0.224 118.971 119.300 -0.174 0.000 2.524 19 C HA 0.008 4.432 4.460 -0.059 0.000 0.284 19 C C 2.022 176.955 174.990 -0.095 0.000 1.346 19 C CA -0.589 58.382 59.018 -0.079 0.000 1.739 19 C CB -0.481 27.286 27.740 0.045 0.000 2.119 19 C HN 0.525 nan 8.230 nan 0.000 0.501 20 G N 2.475 111.142 108.800 -0.221 0.000 2.690 20 G HA2 -0.398 3.198 3.960 -0.606 0.000 0.334 20 G HA3 -0.398 3.386 3.960 -0.294 0.000 0.334 20 G C 0.464 175.307 174.900 -0.096 0.000 1.250 20 G CA 0.103 45.024 45.100 -0.298 0.000 0.994 20 G HN 0.397 nan 8.290 nan 0.000 0.549 21 E N 1.726 121.885 120.200 -0.067 0.000 2.338 21 E HA -0.053 4.299 4.350 0.003 0.000 0.197 21 E C 2.274 178.880 176.600 0.010 0.000 1.007 21 E CA 0.043 56.435 56.400 -0.013 0.000 0.849 21 E CB -0.171 29.522 29.700 -0.012 0.000 0.774 21 E HN 0.331 nan 8.360 nan 0.000 0.506 22 R N 0.892 121.400 120.500 0.015 0.000 2.193 22 R HA 0.005 4.364 4.340 0.033 0.000 0.213 22 R C 0.622 176.961 176.300 0.066 0.000 1.055 22 R CA -0.431 55.691 56.100 0.037 0.000 0.995 22 R CB 0.322 30.643 30.300 0.035 0.000 0.893 22 R HN 0.224 nan 8.270 nan 0.000 0.459 23 G N 0.347 109.201 108.800 0.090 0.000 2.828 23 G HA2 -0.179 3.804 3.960 0.037 0.000 0.463 23 G HA3 -0.179 3.801 3.960 0.032 0.000 0.463 23 G C -1.839 173.189 174.900 0.213 0.000 1.394 23 G CA -0.656 44.495 45.100 0.085 0.000 0.862 23 G HN -0.357 nan 8.290 nan 0.000 0.540 24 F N -2.205 117.784 119.950 0.064 0.000 2.773 24 F HA 0.365 4.893 4.527 0.002 0.000 0.314 24 F C -1.799 174.070 175.800 0.116 0.000 1.160 24 F CA -1.542 56.468 58.000 0.016 0.000 0.920 24 F CB 1.049 40.008 39.000 -0.068 0.000 1.323 24 F HN -0.425 nan 8.300 nan 0.000 0.457 25 F N 0.770 120.903 119.950 0.305 0.000 2.532 25 F HA 0.641 5.220 4.527 0.086 0.000 0.321 25 F C -1.728 174.315 175.800 0.405 0.000 1.089 25 F CA -1.548 56.572 58.000 0.200 0.000 0.926 25 F CB 1.519 40.579 39.000 0.099 0.000 1.168 25 F HN 0.718 nan 8.300 nan 0.000 0.459 26 Y N 4.329 124.804 120.300 0.291 0.000 2.575 26 Y HA 0.508 5.143 4.550 0.140 0.000 0.326 26 Y C -0.848 175.173 175.900 0.201 0.000 0.979 26 Y CA -1.081 57.151 58.100 0.220 0.000 1.286 26 Y CB 0.937 39.558 38.460 0.270 0.000 1.093 26 Y HN 0.761 nan 8.280 nan 0.000 0.501 27 T N 5.775 120.252 114.554 -0.129 0.000 3.250 27 T HA 0.360 4.626 4.350 -0.141 0.000 0.391 27 T C -2.398 172.150 174.700 -0.254 0.000 1.502 27 T CA -2.904 59.126 62.100 -0.118 0.000 1.320 27 T CB 1.348 70.292 68.868 0.125 0.000 1.102 27 T HN 0.161 nan 8.240 nan 0.000 0.610 28 P HA -0.099 4.220 4.420 -0.169 0.000 0.219 28 P C 1.147 178.372 177.300 -0.125 0.000 1.146 28 P CA 0.736 63.652 63.100 -0.307 0.000 0.808 28 P CB 0.663 32.187 31.700 -0.293 0.000 0.779 29 K N -0.338 120.008 120.400 -0.091 0.000 2.365 29 K HA 0.080 4.380 4.320 -0.033 0.000 0.199 29 K C 0.970 177.555 176.600 -0.024 0.000 1.045 29 K CA 0.184 56.446 56.287 -0.042 0.000 0.962 29 K CB -0.229 32.253 32.500 -0.031 0.000 0.759 29 K HN -0.011 nan 8.250 nan 0.000 0.469 30 A N 0.000 122.808 122.820 -0.021 0.000 2.254 30 A HA 0.000 4.321 4.320 0.002 0.000 0.244 30 A CA 0.000 52.041 52.037 0.006 0.000 0.836 30 A CB 0.000 19.024 19.000 0.040 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486