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 1b2f_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 0.000 175.781 175.800 -0.031 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 1 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 2 V N 1.307 120.828 119.914 -0.656 0.000 2.725 2 V HA 0.095 4.216 4.120 0.001 0.000 0.247 2 V C 0.818 176.751 176.094 -0.268 0.000 1.058 2 V CA 1.243 63.206 62.300 -0.562 0.000 1.080 2 V CB -0.385 31.053 31.823 -0.642 0.000 0.713 2 V HN 0.342 nan 8.190 nan 0.000 0.465 3 N N 3.301 121.886 118.700 -0.193 0.000 3.188 3 N HA 0.236 4.976 4.740 0.001 0.000 0.279 3 N C -0.103 175.338 175.510 -0.115 0.000 1.213 3 N CA 0.036 53.003 53.050 -0.139 0.000 1.138 3 N CB 0.428 38.849 38.487 -0.110 0.000 1.417 3 N HN 0.754 nan 8.380 nan 0.000 0.526 4 Q N -0.968 118.755 119.800 -0.129 0.000 2.869 4 Q HA 0.269 4.610 4.340 0.001 0.000 0.322 4 Q C -1.313 174.598 176.000 -0.149 0.000 0.832 4 Q CA -0.886 54.844 55.803 -0.122 0.000 0.791 4 Q CB 1.226 29.957 28.738 -0.011 0.000 1.412 4 Q HN 0.226 nan 8.270 nan 0.000 0.483 5 H N 0.740 119.817 119.070 0.011 0.000 2.878 5 H HA 0.370 4.926 4.556 0.001 0.000 0.290 5 H C -0.744 174.604 175.328 0.033 0.000 1.065 5 H CA 0.228 56.284 56.048 0.014 0.000 1.477 5 H CB 0.412 30.182 29.762 0.013 0.000 1.484 5 H HN 0.295 nan 8.280 nan 0.000 0.504 6 L N 4.646 125.941 121.223 0.120 0.000 2.316 6 L HA 0.321 4.661 4.340 0.001 0.000 0.280 6 L C -0.420 176.498 176.870 0.080 0.000 1.006 6 L CA -0.427 54.476 54.840 0.105 0.000 0.836 6 L CB 1.131 43.224 42.059 0.057 0.000 1.221 6 L HN 0.546 nan 8.230 nan 0.000 0.418 7 C N 1.988 121.311 119.300 0.037 0.000 2.634 7 C HA 0.881 5.342 4.460 0.001 0.000 0.313 7 C C 1.177 176.119 174.990 -0.080 0.000 1.198 7 C CA -0.053 58.958 59.018 -0.011 0.000 1.605 7 C CB 1.012 28.725 27.740 -0.045 0.000 2.196 7 C HN 1.096 nan 8.230 nan 0.000 0.486 8 G N 2.625 111.419 108.800 -0.010 0.000 2.611 8 G HA2 -0.340 3.620 3.960 0.001 0.000 0.301 8 G HA3 -0.340 3.620 3.960 0.001 0.000 0.301 8 G C 1.323 176.184 174.900 -0.064 0.000 1.233 8 G CA 1.308 46.392 45.100 -0.027 0.000 0.993 8 G HN 1.655 nan 8.290 nan 0.000 0.553 9 S N -0.509 115.182 115.700 -0.016 0.000 2.419 9 S HA -0.128 4.342 4.470 0.001 0.000 0.233 9 S C 1.749 176.429 174.600 0.135 0.000 1.016 9 S CA 2.077 60.301 58.200 0.041 0.000 0.974 9 S CB -0.711 62.547 63.200 0.096 0.000 0.786 9 S HN 0.817 nan 8.310 nan 0.000 0.492 10 H N 0.143 119.190 119.070 -0.038 0.000 2.389 10 H HA 0.070 4.626 4.556 0.001 0.000 0.299 10 H C 2.167 177.477 175.328 -0.029 0.000 1.081 10 H CA 1.109 57.149 56.048 -0.013 0.000 1.345 10 H CB -0.098 29.673 29.762 0.014 0.000 1.393 10 H HN 0.324 nan 8.280 nan 0.000 0.520 11 L N 0.800 122.060 121.223 0.061 0.000 2.072 11 L HA -0.087 4.253 4.340 0.001 0.000 0.205 11 L C 2.242 179.013 176.870 -0.164 0.000 1.079 11 L CA 1.015 55.836 54.840 -0.031 0.000 0.752 11 L CB -0.435 41.623 42.059 -0.003 0.000 0.906 11 L HN -0.008 nan 8.230 nan 0.000 0.436 12 V N 0.050 119.807 119.914 -0.262 0.000 2.407 12 V HA -0.303 3.818 4.120 0.001 0.000 0.248 12 V C 2.599 178.575 176.094 -0.196 0.000 1.055 12 V CA 1.995 64.090 62.300 -0.341 0.000 1.049 12 V CB -0.634 30.996 31.823 -0.322 0.000 0.662 12 V HN 0.629 nan 8.190 nan 0.000 0.455 13 E N 0.235 120.395 120.200 -0.066 0.000 2.106 13 E HA -0.188 4.163 4.350 0.001 0.000 0.192 13 E C 2.222 178.875 176.600 0.089 0.000 0.984 13 E CA 1.218 57.639 56.400 0.034 0.000 0.806 13 E CB -0.206 29.509 29.700 0.026 0.000 0.750 13 E HN 0.561 nan 8.360 nan 0.000 0.458 14 A N 1.175 124.032 122.820 0.062 0.000 1.877 14 A HA -0.142 4.178 4.320 0.001 0.000 0.216 14 A C 2.211 179.779 177.584 -0.026 0.000 1.186 14 A CA 1.116 53.239 52.037 0.143 0.000 0.620 14 A CB -0.692 18.330 19.000 0.036 0.000 0.822 14 A HN 0.332 nan 8.150 nan 0.000 0.443 15 L N -2.008 119.051 121.223 -0.274 0.000 2.083 15 L HA -0.203 4.137 4.340 0.001 0.000 0.209 15 L C 2.597 179.183 176.870 -0.472 0.000 1.083 15 L CA 1.775 56.282 54.840 -0.554 0.000 0.752 15 L CB -0.571 40.792 42.059 -1.158 0.000 0.899 15 L HN 0.628 nan 8.230 nan 0.000 0.433 16 Y N 0.586 120.625 120.300 -0.435 0.000 2.145 16 Y HA -0.249 4.301 4.550 0.001 0.000 0.286 16 Y C 2.257 178.187 175.900 0.050 0.000 1.145 16 Y CA 1.570 59.675 58.100 0.009 0.000 1.148 16 Y CB -0.224 38.288 38.460 0.088 0.000 0.981 16 Y HN 0.002 nan 8.280 nan 0.000 0.507 17 L N -1.370 119.811 121.223 -0.069 0.000 2.072 17 L HA -0.170 4.171 4.340 0.001 0.000 0.205 17 L C 2.339 179.194 176.870 -0.025 0.000 1.079 17 L CA 0.967 55.748 54.840 -0.099 0.000 0.752 17 L CB -0.661 41.429 42.059 0.052 0.000 0.906 17 L HN 0.104 nan 8.230 nan 0.000 0.436 18 V N -1.060 118.873 119.914 0.033 0.000 2.323 18 V HA -0.258 3.862 4.120 0.001 0.000 0.244 18 V C 2.440 178.520 176.094 -0.023 0.000 1.041 18 V CA 1.682 63.988 62.300 0.010 0.000 1.025 18 V CB -0.269 31.529 31.823 -0.043 0.000 0.656 18 V HN 0.542 nan 8.190 nan 0.000 0.451 19 C N -0.198 119.089 119.300 -0.022 0.000 2.446 19 C HA 0.337 4.797 4.460 0.001 0.000 0.279 19 C C 2.013 177.015 174.990 0.021 0.000 1.366 19 C CA 0.089 59.130 59.018 0.037 0.000 1.763 19 C CB -1.486 26.346 27.740 0.153 0.000 1.929 19 C HN 0.829 nan 8.230 nan 0.000 0.509 20 G N 1.163 109.926 108.800 -0.062 0.000 2.611 20 G HA2 -0.308 3.653 3.960 0.001 0.000 0.301 20 G HA3 -0.308 3.653 3.960 0.001 0.000 0.301 20 G C 0.672 175.555 174.900 -0.029 0.000 1.233 20 G CA 0.689 45.725 45.100 -0.107 0.000 0.993 20 G HN 0.385 nan 8.290 nan 0.000 0.553 21 E N 0.890 121.083 120.200 -0.012 0.000 2.409 21 E HA -0.028 4.322 4.350 0.001 0.000 0.198 21 E C 2.635 179.258 176.600 0.038 0.000 1.024 21 E CA 0.726 57.137 56.400 0.018 0.000 0.861 21 E CB -0.107 29.599 29.700 0.012 0.000 0.788 21 E HN 0.570 nan 8.360 nan 0.000 0.521 22 R N 0.079 120.609 120.500 0.049 0.000 2.115 22 R HA 0.029 4.369 4.340 0.001 0.000 0.226 22 R C 1.166 177.519 176.300 0.089 0.000 1.100 22 R CA 0.771 56.911 56.100 0.066 0.000 0.980 22 R CB -0.050 30.294 30.300 0.073 0.000 0.875 22 R HN 0.184 nan 8.270 nan 0.000 0.445 23 G N 0.117 108.991 108.800 0.122 0.000 2.760 23 G HA2 -0.216 3.744 3.960 0.001 0.000 0.246 23 G HA3 -0.216 3.744 3.960 0.001 0.000 0.246 23 G C -0.417 174.624 174.900 0.235 0.000 1.359 23 G CA -0.199 44.969 45.100 0.114 0.000 0.861 23 G HN 0.334 nan 8.290 nan 0.000 0.541 24 F N -2.812 117.208 119.950 0.117 0.000 2.877 24 F HA 0.823 5.351 4.527 0.001 0.000 0.319 24 F C -0.756 175.167 175.800 0.205 0.000 1.174 24 F CA -1.717 56.338 58.000 0.093 0.000 0.903 24 F CB 0.887 39.883 39.000 -0.007 0.000 1.357 24 F HN 1.245 nan 8.300 nan 0.000 0.472 25 F N 0.586 120.743 119.950 0.344 0.000 2.540 25 F HA 0.722 5.250 4.527 0.000 0.000 0.317 25 F C -1.912 174.151 175.800 0.438 0.000 1.104 25 F CA -1.565 56.580 58.000 0.240 0.000 0.913 25 F CB 1.430 40.502 39.000 0.120 0.000 1.170 25 F HN 0.688 nan 8.300 nan 0.000 0.450 26 Y N 2.368 122.892 120.300 0.375 0.000 2.345 26 Y HA 0.623 5.174 4.550 0.001 0.000 0.331 26 Y C -1.053 174.982 175.900 0.224 0.000 0.959 26 Y CA -1.023 57.236 58.100 0.264 0.000 1.204 26 Y CB 1.781 40.420 38.460 0.298 0.000 1.135 26 Y HN 0.789 nan 8.280 nan 0.000 0.477 27 T N 8.931 123.368 114.554 -0.194 0.000 2.991 27 T HA 0.238 4.588 4.350 0.001 0.000 0.347 27 T C -1.974 172.507 174.700 -0.364 0.000 1.122 27 T CA -1.040 60.940 62.100 -0.201 0.000 1.062 27 T CB 1.238 70.134 68.868 0.047 0.000 1.043 27 T HN 0.468 nan 8.240 nan 0.000 0.491 28 P HA -0.015 nan 4.420 nan 0.000 0.216 28 P C 0.381 177.592 177.300 -0.148 0.000 1.153 28 P CA 0.841 63.727 63.100 -0.356 0.000 0.848 28 P CB 0.239 31.778 31.700 -0.270 0.000 0.787 29 K N 0.392 120.727 120.400 -0.109 0.000 2.229 29 K HA 0.542 4.862 4.320 0.001 0.000 0.247 29 K C 0.066 176.644 176.600 -0.037 0.000 1.117 29 K CA -0.222 56.033 56.287 -0.053 0.000 1.036 29 K CB 0.440 32.919 32.500 -0.036 0.000 1.654 29 K HN 0.039 nan 8.250 nan 0.000 0.405 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 52.035 52.037 -0.003 0.000 0.836 30 A CB 0.000 19.009 19.000 0.016 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486