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 1cph_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 0.000 175.766 175.800 -0.057 0.000 0.967 1 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 1 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 2 V N -1.354 118.216 119.914 -0.574 0.000 3.608 2 V HA 0.339 4.459 4.120 0.001 0.000 0.269 2 V C 0.255 176.194 176.094 -0.257 0.000 1.245 2 V CA 0.797 62.829 62.300 -0.447 0.000 1.138 2 V CB -0.772 30.697 31.823 -0.589 0.000 0.841 2 V HN 0.320 nan 8.190 nan 0.000 0.451 3 N N 2.960 121.543 118.700 -0.195 0.000 3.298 3 N HA 0.428 5.169 4.740 0.001 0.000 0.292 3 N C -0.112 175.317 175.510 -0.135 0.000 1.271 3 N CA -0.206 52.753 53.050 -0.153 0.000 1.184 3 N CB 0.159 38.573 38.487 -0.121 0.000 1.452 3 N HN 0.911 nan 8.380 nan 0.000 0.534 4 Q N -1.449 118.251 119.800 -0.167 0.000 2.814 4 Q HA 0.313 4.654 4.340 0.001 0.000 0.322 4 Q C -1.329 174.525 176.000 -0.244 0.000 0.861 4 Q CA -0.980 54.724 55.803 -0.167 0.000 0.773 4 Q CB 1.158 29.870 28.738 -0.043 0.000 1.423 4 Q HN 0.214 nan 8.270 nan 0.000 0.495 5 H N 0.677 119.730 119.070 -0.028 0.000 2.800 5 H HA 0.377 4.933 4.556 0.001 0.000 0.291 5 H C -0.762 174.535 175.328 -0.052 0.000 1.076 5 H CA 0.042 56.074 56.048 -0.026 0.000 1.452 5 H CB 0.548 30.314 29.762 0.006 0.000 1.461 5 H HN 0.312 nan 8.280 nan 0.000 0.488 6 L N 4.461 125.675 121.223 -0.014 0.000 2.316 6 L HA 0.318 4.658 4.340 0.001 0.000 0.280 6 L C -0.427 176.444 176.870 0.002 0.000 1.006 6 L CA -0.436 54.328 54.840 -0.128 0.000 0.836 6 L CB 1.183 43.100 42.059 -0.236 0.000 1.221 6 L HN 0.560 nan 8.230 nan 0.000 0.418 7 C N 2.183 121.527 119.300 0.073 0.000 2.634 7 C HA 0.866 5.326 4.460 0.001 0.000 0.313 7 C C 1.134 176.184 174.990 0.099 0.000 1.198 7 C CA 0.059 59.135 59.018 0.095 0.000 1.605 7 C CB 1.064 28.864 27.740 0.099 0.000 2.196 7 C HN 1.098 nan 8.230 nan 0.000 0.486 8 G N 2.682 111.541 108.800 0.098 0.000 2.611 8 G HA2 -0.334 3.626 3.960 0.001 0.000 0.301 8 G HA3 -0.334 3.626 3.960 0.001 0.000 0.301 8 G C 1.303 176.195 174.900 -0.013 0.000 1.233 8 G CA 1.186 46.327 45.100 0.068 0.000 0.993 8 G HN 1.638 nan 8.290 nan 0.000 0.553 9 S N -0.778 114.918 115.700 -0.006 0.000 2.442 9 S HA -0.130 4.340 4.470 0.001 0.000 0.236 9 S C 1.821 176.433 174.600 0.019 0.000 1.007 9 S CA 1.933 60.109 58.200 -0.040 0.000 0.965 9 S CB -0.494 62.685 63.200 -0.035 0.000 0.773 9 S HN 0.876 nan 8.310 nan 0.000 0.504 10 H N 0.133 119.173 119.070 -0.050 0.000 2.389 10 H HA 0.011 4.568 4.556 0.000 0.000 0.299 10 H C 2.135 177.442 175.328 -0.034 0.000 1.081 10 H CA 1.247 57.280 56.048 -0.025 0.000 1.345 10 H CB -0.060 29.706 29.762 0.006 0.000 1.393 10 H HN 0.408 nan 8.280 nan 0.000 0.520 11 L N 0.587 121.798 121.223 -0.020 0.000 2.027 11 L HA -0.123 4.217 4.340 0.001 0.000 0.206 11 L C 2.313 179.073 176.870 -0.183 0.000 1.074 11 L CA 1.153 55.933 54.840 -0.101 0.000 0.745 11 L CB -0.710 41.336 42.059 -0.022 0.000 0.898 11 L HN 0.106 nan 8.230 nan 0.000 0.433 12 V N 0.248 120.002 119.914 -0.267 0.000 2.343 12 V HA -0.296 3.824 4.120 0.001 0.000 0.247 12 V C 2.608 178.560 176.094 -0.237 0.000 1.051 12 V CA 1.980 64.060 62.300 -0.367 0.000 1.036 12 V CB -0.783 30.805 31.823 -0.392 0.000 0.654 12 V HN 0.682 nan 8.190 nan 0.000 0.451 13 E N 0.680 120.824 120.200 -0.094 0.000 2.106 13 E HA -0.195 4.155 4.350 0.001 0.000 0.192 13 E C 2.162 178.797 176.600 0.059 0.000 0.984 13 E CA 1.306 57.713 56.400 0.012 0.000 0.806 13 E CB -0.245 29.479 29.700 0.040 0.000 0.750 13 E HN 0.537 nan 8.360 nan 0.000 0.458 14 A N 1.264 124.102 122.820 0.031 0.000 1.933 14 A HA -0.123 4.198 4.320 0.001 0.000 0.218 14 A C 2.222 179.775 177.584 -0.053 0.000 1.175 14 A CA 1.134 53.236 52.037 0.107 0.000 0.628 14 A CB -0.639 18.375 19.000 0.023 0.000 0.814 14 A HN 0.339 nan 8.150 nan 0.000 0.444 15 L N -2.163 118.887 121.223 -0.289 0.000 2.046 15 L HA -0.204 4.136 4.340 0.001 0.000 0.208 15 L C 2.585 179.110 176.870 -0.575 0.000 1.077 15 L CA 1.869 56.359 54.840 -0.582 0.000 0.747 15 L CB -0.617 40.772 42.059 -1.117 0.000 0.896 15 L HN 0.603 nan 8.230 nan 0.000 0.432 16 Y N 0.524 120.465 120.300 -0.598 0.000 2.145 16 Y HA -0.256 4.295 4.550 0.001 0.000 0.286 16 Y C 2.267 178.169 175.900 0.003 0.000 1.145 16 Y CA 1.619 59.664 58.100 -0.092 0.000 1.148 16 Y CB -0.186 38.275 38.460 0.002 0.000 0.981 16 Y HN -0.001 nan 8.280 nan 0.000 0.507 17 L N -1.399 119.835 121.223 0.018 0.000 2.044 17 L HA -0.175 4.165 4.340 0.001 0.000 0.205 17 L C 2.333 179.210 176.870 0.011 0.000 1.075 17 L CA 1.015 55.848 54.840 -0.010 0.000 0.747 17 L CB -0.716 41.408 42.059 0.108 0.000 0.903 17 L HN 0.074 nan 8.230 nan 0.000 0.435 18 V N -1.218 118.721 119.914 0.041 0.000 2.453 18 V HA -0.249 3.872 4.120 0.001 0.000 0.247 18 V C 2.393 178.476 176.094 -0.018 0.000 1.048 18 V CA 1.557 63.865 62.300 0.013 0.000 1.049 18 V CB -0.261 31.533 31.823 -0.048 0.000 0.672 18 V HN 0.554 nan 8.190 nan 0.000 0.457 19 C N -0.426 118.860 119.300 -0.024 0.000 2.464 19 C HA 0.419 4.879 4.460 0.001 0.000 0.278 19 C C 1.870 176.871 174.990 0.017 0.000 1.375 19 C CA 0.110 59.148 59.018 0.033 0.000 1.761 19 C CB -1.311 26.520 27.740 0.152 0.000 1.944 19 C HN 0.810 nan 8.230 nan 0.000 0.509 20 G N 1.795 110.561 108.800 -0.056 0.000 2.564 20 G HA2 -0.332 3.628 3.960 0.001 0.000 0.273 20 G HA3 -0.332 3.628 3.960 0.001 0.000 0.273 20 G C 0.709 175.587 174.900 -0.038 0.000 1.242 20 G CA 0.573 45.619 45.100 -0.089 0.000 0.951 20 G HN 0.613 nan 8.290 nan 0.000 0.564 21 E N 0.344 120.529 120.200 -0.025 0.000 2.333 21 E HA -0.101 4.249 4.350 0.001 0.000 0.198 21 E C 2.294 178.909 176.600 0.025 0.000 1.007 21 E CA 1.290 57.691 56.400 0.002 0.000 0.845 21 E CB -0.125 29.575 29.700 0.001 0.000 0.766 21 E HN 0.575 nan 8.360 nan 0.000 0.507 22 R N 0.979 121.502 120.500 0.039 0.000 2.115 22 R HA 0.046 4.387 4.340 0.001 0.000 0.230 22 R C 1.158 177.505 176.300 0.079 0.000 1.111 22 R CA 0.829 56.964 56.100 0.058 0.000 0.976 22 R CB -0.402 29.939 30.300 0.069 0.000 0.870 22 R HN 0.314 nan 8.270 nan 0.000 0.445 23 G N -0.238 108.627 108.800 0.109 0.000 2.782 23 G HA2 -0.184 3.776 3.960 0.001 0.000 0.228 23 G HA3 -0.184 3.776 3.960 0.001 0.000 0.228 23 G C -0.391 174.640 174.900 0.219 0.000 1.372 23 G CA -0.204 44.954 45.100 0.097 0.000 0.862 23 G HN 0.317 nan 8.290 nan 0.000 0.547 24 F N -2.862 117.161 119.950 0.122 0.000 2.831 24 F HA 0.835 5.362 4.527 0.001 0.000 0.318 24 F C -0.700 175.242 175.800 0.236 0.000 1.174 24 F CA -1.894 56.178 58.000 0.119 0.000 0.918 24 F CB 0.922 39.932 39.000 0.017 0.000 1.364 24 F HN 1.250 nan 8.300 nan 0.000 0.475 25 F N 0.692 120.804 119.950 0.270 0.000 2.529 25 F HA 0.701 5.228 4.527 0.000 0.000 0.320 25 F C -1.946 174.089 175.800 0.391 0.000 1.118 25 F CA -1.563 56.554 58.000 0.194 0.000 0.915 25 F CB 1.457 40.509 39.000 0.088 0.000 1.161 25 F HN 0.676 nan 8.300 nan 0.000 0.445 26 Y N 3.723 124.204 120.300 0.302 0.000 2.464 26 Y HA 0.555 5.105 4.550 0.000 0.000 0.326 26 Y C -0.716 175.294 175.900 0.184 0.000 0.969 26 Y CA -1.158 57.071 58.100 0.215 0.000 1.270 26 Y CB 1.307 39.946 38.460 0.298 0.000 1.103 26 Y HN 0.808 nan 8.280 nan 0.000 0.491 27 T N 5.779 120.190 114.554 -0.238 0.000 3.060 27 T HA 0.289 4.639 4.350 0.001 0.000 0.367 27 T C -1.900 172.598 174.700 -0.336 0.000 1.229 27 T CA -1.596 60.389 62.100 -0.190 0.000 1.104 27 T CB 1.202 70.123 68.868 0.089 0.000 1.083 27 T HN 0.526 nan 8.240 nan 0.000 0.524 28 P HA 0.036 nan 4.420 nan 0.000 0.222 28 P C 0.032 177.245 177.300 -0.145 0.000 1.153 28 P CA 0.534 63.414 63.100 -0.367 0.000 0.798 28 P CB 0.397 31.886 31.700 -0.353 0.000 0.796 29 K N 0.791 121.127 120.400 -0.107 0.000 2.292 29 K HA 0.610 4.930 4.320 0.001 0.000 0.270 29 K C -0.169 176.410 176.600 -0.034 0.000 1.062 29 K CA -0.303 55.955 56.287 -0.048 0.000 0.916 29 K CB 1.854 34.337 32.500 -0.028 0.000 1.166 29 K HN 0.041 nan 8.250 nan 0.000 0.458 30 A N 0.000 122.806 122.820 -0.023 0.000 2.254 30 A HA 0.000 4.320 4.320 0.001 0.000 0.244 30 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 30 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486