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 3fhp_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 4.527 4.527 0.001 0.000 0.279 1 F C 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.001 58.000 0.001 0.000 1.383 1 F CB 0.000 39.000 39.000 0.000 0.000 1.145 2 V N 0.291 120.338 119.914 0.221 0.000 3.103 2 V HA 0.277 4.454 4.120 0.095 0.000 0.318 2 V C -1.101 175.047 176.094 0.089 0.000 1.114 2 V CA -0.801 61.568 62.300 0.115 0.000 1.020 2 V CB 1.255 33.126 31.823 0.080 0.000 1.085 2 V HN -0.018 8.325 8.190 0.256 0.000 0.446 3 N N 0.956 119.692 118.700 0.061 0.000 2.530 3 N HA 0.051 4.818 4.740 0.046 0.000 0.273 3 N C -0.612 174.926 175.510 0.046 0.000 1.173 3 N CA 0.214 53.292 53.050 0.047 0.000 0.967 3 N CB 0.527 39.035 38.487 0.035 0.000 1.109 3 N HN 0.120 8.532 8.380 0.054 0.000 0.453 4 Q N -0.431 119.398 119.800 0.047 0.000 2.397 4 Q HA 0.133 4.511 4.340 0.064 0.000 0.275 4 Q C -0.975 175.090 176.000 0.109 0.000 1.090 4 Q CA -0.935 54.904 55.803 0.060 0.000 0.809 4 Q CB 3.043 31.799 28.738 0.029 0.000 1.362 4 Q HN 0.178 8.473 8.270 0.041 0.000 0.431 5 H N 3.745 122.809 119.070 -0.009 0.000 2.724 5 H HA 0.202 4.760 4.556 0.002 0.000 0.278 5 H C -1.266 174.058 175.328 -0.008 0.000 1.159 5 H CA -0.727 55.317 56.048 -0.006 0.000 1.254 5 H CB 0.111 29.866 29.762 -0.010 0.000 1.412 5 H HN 0.184 8.558 8.280 0.157 0.000 0.488 6 L N 6.822 128.037 121.223 -0.013 0.000 2.305 6 L HA 0.256 4.533 4.340 -0.105 0.000 0.284 6 L C -1.210 175.631 176.870 -0.048 0.000 1.013 6 L CA -0.854 53.953 54.840 -0.055 0.000 0.819 6 L CB 0.915 42.980 42.059 0.010 0.000 1.227 6 L HN -0.114 8.167 8.230 0.084 0.000 0.417 7 C N 2.682 121.948 119.300 -0.056 0.000 2.634 7 C HA 0.311 4.787 4.460 0.026 0.000 0.313 7 C C 0.268 175.303 174.990 0.075 0.000 1.198 7 C CA -0.899 58.119 59.018 -0.000 0.000 1.605 7 C CB 2.885 30.584 27.740 -0.068 0.000 2.196 7 C HN 0.700 8.895 8.230 -0.059 0.000 0.486 8 G N 3.712 112.548 108.800 0.061 0.000 2.591 8 G HA2 -0.389 3.603 3.960 0.054 0.000 0.298 8 G HA3 -0.389 3.577 3.960 0.011 0.000 0.298 8 G C 1.189 176.060 174.900 -0.048 0.000 1.195 8 G CA 1.861 46.977 45.100 0.027 0.000 0.989 8 G HN 0.226 8.559 8.290 0.072 0.000 0.551 9 S N 4.032 119.632 115.700 -0.167 0.000 2.522 9 S HA -0.071 4.261 4.470 -0.229 0.000 0.227 9 S C 1.682 176.117 174.600 -0.275 0.000 0.986 9 S CA 2.303 60.350 58.200 -0.255 0.000 0.929 9 S CB -0.792 62.232 63.200 -0.295 0.000 0.769 9 S HN 0.417 8.612 8.310 -0.192 0.000 0.529 10 H N 2.750 121.774 119.070 -0.076 0.000 2.457 10 H HA 0.016 4.715 4.556 -0.069 -0.184 0.294 10 H C 1.914 177.195 175.328 -0.079 0.000 1.064 10 H CA 2.524 58.528 56.048 -0.073 0.000 1.330 10 H CB -0.427 29.292 29.762 -0.073 0.000 1.395 10 H HN -0.395 7.713 8.280 -0.203 0.050 0.541 11 L N -0.816 120.416 121.223 0.016 0.000 2.109 11 L HA -0.135 4.203 4.340 -0.004 0.000 0.207 11 L C 1.193 177.994 176.870 -0.114 0.000 1.086 11 L CA 2.829 57.660 54.840 -0.015 0.000 0.760 11 L CB -0.142 41.948 42.059 0.052 0.000 0.910 11 L HN -0.748 7.444 8.230 0.002 0.040 0.437 12 V N -4.277 115.518 119.914 -0.198 0.000 2.626 12 V HA -0.394 3.520 4.120 -0.343 0.000 0.252 12 V C 1.609 177.608 176.094 -0.160 0.000 1.067 12 V CA 3.606 65.749 62.300 -0.262 0.000 1.081 12 V CB -0.694 30.945 31.823 -0.306 0.000 0.686 12 V HN -0.647 7.422 8.190 -0.203 0.000 0.468 13 E N 0.934 121.074 120.200 -0.100 0.000 2.072 13 E HA -0.373 3.981 4.350 0.006 0.000 0.191 13 E C 2.069 178.665 176.600 -0.006 0.000 0.985 13 E CA 3.126 59.512 56.400 -0.023 0.000 0.801 13 E CB -0.473 29.221 29.700 -0.011 0.000 0.750 13 E HN -0.584 7.569 8.360 -0.105 0.144 0.452 14 A N -0.746 122.037 122.820 -0.061 0.000 1.933 14 A HA -0.199 4.084 4.320 -0.061 0.000 0.218 14 A C 2.184 179.666 177.584 -0.169 0.000 1.175 14 A CA 2.902 54.886 52.037 -0.088 0.000 0.628 14 A CB -0.694 18.259 19.000 -0.078 0.000 0.814 14 A HN -0.561 7.556 8.150 -0.054 0.000 0.444 15 L N -2.052 118.990 121.223 -0.302 0.000 2.056 15 L HA -0.392 3.699 4.340 -0.416 0.000 0.207 15 L C 1.785 178.353 176.870 -0.503 0.000 1.078 15 L CA 2.928 57.418 54.840 -0.583 0.000 0.749 15 L CB -0.255 41.081 42.059 -1.205 0.000 0.901 15 L HN -0.485 7.448 8.230 -0.293 0.121 0.433 16 Y N -0.198 119.870 120.300 -0.386 0.000 2.224 16 Y HA -0.365 4.308 4.550 0.204 0.000 0.289 16 Y C 1.971 177.857 175.900 -0.022 0.000 1.146 16 Y CA 3.612 61.703 58.100 -0.015 0.000 1.182 16 Y CB 0.149 38.654 38.460 0.076 0.000 0.983 16 Y HN -0.304 7.863 8.280 -0.189 0.000 0.524 17 L N -3.581 117.592 121.223 -0.084 0.000 2.240 17 L HA -0.249 3.971 4.340 -0.200 0.000 0.211 17 L C 1.385 178.150 176.870 -0.175 0.000 1.106 17 L CA 2.150 56.909 54.840 -0.135 0.000 0.793 17 L CB 0.043 42.078 42.059 -0.040 0.000 0.927 17 L HN -0.589 7.481 8.230 -0.028 0.144 0.446 18 V N -1.648 118.161 119.914 -0.175 0.000 2.446 18 V HA -0.229 3.790 4.120 -0.168 0.000 0.244 18 V C 1.395 177.417 176.094 -0.120 0.000 1.039 18 V CA 2.665 64.869 62.300 -0.161 0.000 1.045 18 V CB 0.347 32.071 31.823 -0.166 0.000 0.681 18 V HN -0.512 7.483 8.190 -0.177 0.089 0.459 19 C N -2.559 116.680 119.300 -0.102 0.000 2.504 19 C HA -0.039 4.418 4.460 -0.005 0.000 0.279 19 C C 0.293 175.250 174.990 -0.055 0.000 1.358 19 C CA 0.987 59.997 59.018 -0.013 0.000 1.747 19 C CB -0.205 27.621 27.740 0.144 0.000 2.037 19 C HN 0.193 8.340 8.230 -0.139 0.000 0.503 20 G N 0.193 108.874 108.800 -0.197 0.000 2.622 20 G HA2 -0.460 3.220 3.960 -0.600 0.000 0.307 20 G HA3 -0.460 3.373 3.960 -0.212 0.000 0.307 20 G C 0.528 175.340 174.900 -0.146 0.000 1.226 20 G CA 2.011 46.933 45.100 -0.296 0.000 0.997 20 G HN -0.312 7.716 8.290 -0.267 0.102 0.551 21 E N 4.000 124.152 120.200 -0.080 0.000 2.274 21 E HA -0.251 4.093 4.350 -0.010 0.000 0.194 21 E C 1.243 177.844 176.600 0.003 0.000 0.996 21 E CA 1.600 57.986 56.400 -0.023 0.000 0.840 21 E CB -0.754 28.937 29.700 -0.014 0.000 0.772 21 E HN 0.358 8.668 8.360 -0.084 0.000 0.491 22 R N -0.389 120.118 120.500 0.012 0.000 2.200 22 R HA -0.246 4.113 4.340 0.032 0.000 0.234 22 R C 0.543 176.880 176.300 0.062 0.000 1.127 22 R CA 0.998 57.121 56.100 0.039 0.000 0.989 22 R CB 0.277 30.606 30.300 0.048 0.000 0.869 22 R HN -0.543 7.690 8.270 -0.004 0.034 0.459 23 G N -2.039 106.803 108.800 0.071 0.000 2.829 23 G HA2 -0.276 3.670 3.960 -0.024 0.000 0.628 23 G HA3 -0.276 3.664 3.960 -0.034 0.000 0.628 23 G C -2.301 172.705 174.900 0.176 0.000 1.412 23 G CA -0.329 44.789 45.100 0.031 0.000 0.864 23 G HN -0.682 7.615 8.290 0.070 0.036 0.544 24 F N -4.600 115.371 119.950 0.035 0.000 2.773 24 F HA 0.299 4.958 4.527 0.220 0.000 0.314 24 F C -2.205 173.638 175.800 0.072 0.000 1.160 24 F CA -1.154 56.920 58.000 0.123 0.000 0.920 24 F CB 1.059 40.123 39.000 0.106 0.000 1.323 24 F HN -0.462 7.507 8.300 -0.551 0.000 0.457 25 F N 0.901 121.056 119.950 0.343 0.000 2.467 25 F HA 0.285 4.885 4.527 0.122 0.000 0.336 25 F C -1.106 174.938 175.800 0.406 0.000 1.123 25 F CA -0.948 57.195 58.000 0.239 0.000 0.964 25 F CB 1.877 40.953 39.000 0.126 0.000 1.136 25 F HN 0.060 8.806 8.300 0.744 0.000 0.447 26 Y N 6.443 126.954 120.300 0.352 0.000 2.369 26 Y HA 0.140 4.856 4.550 0.276 0.000 0.337 26 Y C -1.026 174.989 175.900 0.191 0.000 0.961 26 Y CA -0.745 57.524 58.100 0.282 0.000 1.186 26 Y CB 0.288 38.917 38.460 0.281 0.000 1.139 26 Y HN 0.266 8.776 8.280 0.383 0.000 0.494 27 T N 9.311 123.768 114.554 -0.162 0.000 3.226 27 T HA 0.314 4.562 4.350 -0.171 0.000 0.378 27 T C -2.225 172.306 174.700 -0.282 0.000 1.380 27 T CA -2.559 59.434 62.100 -0.178 0.000 1.396 27 T CB -0.207 68.658 68.868 -0.006 0.000 1.044 27 T HN 0.079 8.267 8.240 -0.087 0.000 0.586 28 P HA 0.109 4.380 4.420 -0.248 0.000 0.274 28 P C -0.683 176.536 177.300 -0.134 0.000 1.246 28 P CA -0.677 62.250 63.100 -0.288 0.000 0.795 28 P CB 0.597 32.118 31.700 -0.298 0.000 1.006 29 K N -0.378 119.975 120.400 -0.078 0.000 2.276 29 K HA -0.109 4.186 4.320 -0.042 0.000 0.259 29 K C 0.713 177.293 176.600 -0.032 0.000 1.001 29 K CA -0.204 56.057 56.287 -0.043 0.000 0.927 29 K CB 0.273 32.758 32.500 -0.024 0.000 0.969 29 K HN 0.018 8.225 8.250 -0.071 0.000 0.490 30 A N 0.000 122.807 122.820 -0.022 0.000 2.254 30 A HA 0.000 4.311 4.320 -0.014 0.000 0.244 30 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 30 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 30 A HN 0.000 8.138 8.150 -0.020 0.000 0.486