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 1b2b_1_B 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.782 175.800 -0.030 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 2.141 121.799 119.914 -0.426 0.000 2.825 2 V HA 0.146 4.267 4.120 0.001 0.000 0.246 2 V C 0.368 176.324 176.094 -0.230 0.000 1.068 2 V CA 1.191 63.192 62.300 -0.498 0.000 1.088 2 V CB -0.412 31.039 31.823 -0.620 0.000 0.733 2 V HN 0.371 nan 8.190 nan 0.000 0.468 3 N N 3.286 121.900 118.700 -0.142 0.000 3.298 3 N HA 0.220 4.960 4.740 0.001 0.000 0.292 3 N C -0.090 175.368 175.510 -0.087 0.000 1.271 3 N CA 0.032 53.017 53.050 -0.107 0.000 1.184 3 N CB 0.380 38.820 38.487 -0.078 0.000 1.452 3 N HN 0.747 nan 8.380 nan 0.000 0.534 4 Q N -1.008 118.729 119.800 -0.105 0.000 2.832 4 Q HA 0.293 4.634 4.340 0.001 0.000 0.322 4 Q C -1.227 174.693 176.000 -0.133 0.000 0.842 4 Q CA -0.879 54.870 55.803 -0.090 0.000 0.780 4 Q CB 1.316 30.063 28.738 0.016 0.000 1.411 4 Q HN 0.225 nan 8.270 nan 0.000 0.490 5 H N 0.727 119.804 119.070 0.011 0.000 2.800 5 H HA 0.367 4.924 4.556 0.001 0.000 0.291 5 H C -0.733 174.611 175.328 0.027 0.000 1.076 5 H CA 0.158 56.212 56.048 0.011 0.000 1.452 5 H CB 0.519 30.288 29.762 0.011 0.000 1.461 5 H HN 0.292 nan 8.280 nan 0.000 0.488 6 L N 4.658 125.944 121.223 0.104 0.000 2.316 6 L HA 0.318 4.658 4.340 0.001 0.000 0.280 6 L C -0.408 176.505 176.870 0.072 0.000 1.006 6 L CA -0.443 54.452 54.840 0.091 0.000 0.836 6 L CB 1.109 43.188 42.059 0.034 0.000 1.221 6 L HN 0.554 nan 8.230 nan 0.000 0.418 7 C N 1.907 121.230 119.300 0.038 0.000 2.707 7 C HA 0.876 5.336 4.460 0.001 0.000 0.313 7 C C 1.207 176.160 174.990 -0.062 0.000 1.209 7 C CA -0.042 58.975 59.018 -0.003 0.000 1.635 7 C CB 1.048 28.768 27.740 -0.035 0.000 2.206 7 C HN 1.092 nan 8.230 nan 0.000 0.485 8 G N 2.555 111.354 108.800 -0.001 0.000 2.634 8 G HA2 -0.348 3.613 3.960 0.001 0.000 0.309 8 G HA3 -0.348 3.613 3.960 0.001 0.000 0.309 8 G C 1.340 176.204 174.900 -0.059 0.000 1.265 8 G CA 1.388 46.477 45.100 -0.019 0.000 0.998 8 G HN 1.658 nan 8.290 nan 0.000 0.551 9 S N -0.534 115.162 115.700 -0.006 0.000 2.419 9 S HA -0.135 4.336 4.470 0.001 0.000 0.233 9 S C 1.760 176.443 174.600 0.138 0.000 1.016 9 S CA 2.088 60.318 58.200 0.050 0.000 0.974 9 S CB -0.719 62.545 63.200 0.108 0.000 0.786 9 S HN 0.814 nan 8.310 nan 0.000 0.492 10 H N 0.187 119.232 119.070 -0.042 0.000 2.389 10 H HA 0.059 4.616 4.556 0.001 0.000 0.299 10 H C 2.188 177.489 175.328 -0.044 0.000 1.081 10 H CA 1.142 57.178 56.048 -0.019 0.000 1.345 10 H CB -0.112 29.654 29.762 0.008 0.000 1.393 10 H HN 0.330 nan 8.280 nan 0.000 0.520 11 L N 0.819 122.071 121.223 0.048 0.000 2.072 11 L HA -0.088 4.252 4.340 0.001 0.000 0.205 11 L C 2.260 179.020 176.870 -0.184 0.000 1.079 11 L CA 1.035 55.843 54.840 -0.053 0.000 0.752 11 L CB -0.504 41.541 42.059 -0.023 0.000 0.906 11 L HN -0.011 nan 8.230 nan 0.000 0.436 12 V N 0.190 119.942 119.914 -0.269 0.000 2.392 12 V HA -0.311 3.810 4.120 0.001 0.000 0.249 12 V C 2.627 178.606 176.094 -0.193 0.000 1.059 12 V CA 2.038 64.138 62.300 -0.333 0.000 1.051 12 V CB -0.627 31.010 31.823 -0.310 0.000 0.658 12 V HN 0.658 nan 8.190 nan 0.000 0.455 13 E N 0.222 120.381 120.200 -0.069 0.000 2.106 13 E HA -0.187 4.164 4.350 0.001 0.000 0.192 13 E C 2.191 178.843 176.600 0.088 0.000 0.984 13 E CA 1.237 57.660 56.400 0.038 0.000 0.806 13 E CB -0.205 29.516 29.700 0.036 0.000 0.750 13 E HN 0.560 nan 8.360 nan 0.000 0.458 14 A N 1.247 124.078 122.820 0.018 0.000 1.902 14 A HA -0.126 4.194 4.320 0.001 0.000 0.217 14 A C 2.222 179.724 177.584 -0.136 0.000 1.181 14 A CA 1.070 53.113 52.037 0.011 0.000 0.623 14 A CB -0.675 18.261 19.000 -0.106 0.000 0.818 14 A HN 0.337 nan 8.150 nan 0.000 0.443 15 L N -1.968 119.050 121.223 -0.341 0.000 2.046 15 L HA -0.206 4.135 4.340 0.001 0.000 0.208 15 L C 2.595 179.142 176.870 -0.538 0.000 1.077 15 L CA 1.813 56.277 54.840 -0.626 0.000 0.747 15 L CB -0.569 40.747 42.059 -1.240 0.000 0.896 15 L HN 0.633 nan 8.230 nan 0.000 0.432 16 Y N 0.563 120.580 120.300 -0.472 0.000 2.145 16 Y HA -0.262 4.288 4.550 0.001 0.000 0.286 16 Y C 2.274 178.202 175.900 0.047 0.000 1.145 16 Y CA 1.609 59.705 58.100 -0.007 0.000 1.148 16 Y CB -0.235 38.279 38.460 0.089 0.000 0.981 16 Y HN 0.003 nan 8.280 nan 0.000 0.507 17 L N -1.312 119.882 121.223 -0.050 0.000 2.056 17 L HA -0.177 4.164 4.340 0.001 0.000 0.207 17 L C 2.335 179.191 176.870 -0.023 0.000 1.078 17 L CA 0.997 55.802 54.840 -0.059 0.000 0.749 17 L CB -0.643 41.538 42.059 0.205 0.000 0.901 17 L HN 0.127 nan 8.230 nan 0.000 0.433 18 V N -1.058 118.851 119.914 -0.008 0.000 2.323 18 V HA -0.260 3.860 4.120 0.001 0.000 0.244 18 V C 2.449 178.514 176.094 -0.048 0.000 1.041 18 V CA 1.695 63.974 62.300 -0.036 0.000 1.025 18 V CB -0.274 31.482 31.823 -0.112 0.000 0.656 18 V HN 0.539 nan 8.190 nan 0.000 0.451 19 C N -0.202 119.069 119.300 -0.047 0.000 2.446 19 C HA 0.332 4.793 4.460 0.001 0.000 0.279 19 C C 2.027 177.024 174.990 0.012 0.000 1.366 19 C CA 0.113 59.143 59.018 0.020 0.000 1.763 19 C CB -1.465 26.357 27.740 0.136 0.000 1.929 19 C HN 0.835 nan 8.230 nan 0.000 0.509 20 G N 1.201 109.960 108.800 -0.067 0.000 2.611 20 G HA2 -0.309 3.652 3.960 0.001 0.000 0.301 20 G HA3 -0.309 3.652 3.960 0.001 0.000 0.301 20 G C 0.636 175.517 174.900 -0.031 0.000 1.233 20 G CA 0.724 45.757 45.100 -0.112 0.000 0.993 20 G HN 0.377 nan 8.290 nan 0.000 0.553 21 E N 0.981 121.173 120.200 -0.013 0.000 2.478 21 E HA -0.001 4.349 4.350 0.001 0.000 0.198 21 E C 2.606 179.228 176.600 0.037 0.000 1.046 21 E CA 0.636 57.046 56.400 0.017 0.000 0.870 21 E CB -0.132 29.574 29.700 0.011 0.000 0.818 21 E HN 0.581 nan 8.360 nan 0.000 0.527 22 R N 0.111 120.639 120.500 0.046 0.000 2.148 22 R HA 0.054 4.395 4.340 0.001 0.000 0.223 22 R C 1.143 177.496 176.300 0.089 0.000 1.088 22 R CA 0.738 56.876 56.100 0.063 0.000 0.985 22 R CB -0.051 30.289 30.300 0.067 0.000 0.880 22 R HN 0.183 nan 8.270 nan 0.000 0.451 23 G N 0.417 109.290 108.800 0.121 0.000 2.725 23 G HA2 -0.238 3.723 3.960 0.001 0.000 0.220 23 G HA3 -0.238 3.723 3.960 0.001 0.000 0.220 23 G C -0.374 174.670 174.900 0.241 0.000 1.357 23 G CA -0.146 45.026 45.100 0.119 0.000 0.866 23 G HN 0.344 nan 8.290 nan 0.000 0.548 24 F N -2.955 117.061 119.950 0.110 0.000 2.877 24 F HA 0.802 5.330 4.527 0.001 0.000 0.319 24 F C -0.805 175.115 175.800 0.200 0.000 1.174 24 F CA -1.652 56.398 58.000 0.083 0.000 0.903 24 F CB 0.789 39.777 39.000 -0.020 0.000 1.357 24 F HN 1.273 nan 8.300 nan 0.000 0.472 25 F N 0.571 120.719 119.950 0.330 0.000 2.540 25 F HA 0.731 5.258 4.527 0.000 0.000 0.317 25 F C -1.895 174.164 175.800 0.431 0.000 1.104 25 F CA -1.608 56.530 58.000 0.229 0.000 0.913 25 F CB 1.471 40.538 39.000 0.111 0.000 1.170 25 F HN 0.695 nan 8.300 nan 0.000 0.450 26 Y N 2.194 122.713 120.300 0.364 0.000 2.345 26 Y HA 0.603 5.154 4.550 0.001 0.000 0.331 26 Y C -1.056 174.974 175.900 0.217 0.000 0.959 26 Y CA -1.039 57.216 58.100 0.259 0.000 1.204 26 Y CB 1.767 40.403 38.460 0.294 0.000 1.135 26 Y HN 0.786 nan 8.280 nan 0.000 0.477 27 T N 9.079 123.534 114.554 -0.165 0.000 3.060 27 T HA 0.234 4.584 4.350 0.001 0.000 0.367 27 T C -1.840 172.635 174.700 -0.374 0.000 1.229 27 T CA -1.049 60.935 62.100 -0.193 0.000 1.104 27 T CB 1.112 70.004 68.868 0.041 0.000 1.083 27 T HN 0.496 nan 8.240 nan 0.000 0.524 28 P HA -0.062 nan 4.420 nan 0.000 0.215 28 P C 0.051 177.250 177.300 -0.168 0.000 1.157 28 P CA 1.019 63.874 63.100 -0.409 0.000 0.868 28 P CB 0.218 31.735 31.700 -0.305 0.000 0.788 29 K N 0.207 120.535 120.400 -0.121 0.000 2.347 29 K HA 0.676 4.996 4.320 0.001 0.000 0.262 29 K C -0.412 176.163 176.600 -0.042 0.000 1.052 29 K CA -0.378 55.873 56.287 -0.060 0.000 0.946 29 K CB 1.720 34.196 32.500 -0.040 0.000 1.220 29 K HN 0.017 nan 8.250 nan 0.000 0.450 30 A N 0.000 122.803 122.820 -0.028 0.000 2.254 30 A HA 0.000 4.320 4.320 0.001 0.000 0.244 30 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 30 A CB 0.000 19.004 19.000 0.007 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486