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 3i1g_1_A DATA FIRST_RESID 2 DATA SEQUENCE MAQLEAKVEE LLSKNWNLEN EVARLKKLVG E 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.299 176.300 -0.002 0.000 1.140 2 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 2 M CB 0.000 32.600 32.600 0.001 0.000 1.302 3 A N 1.997 124.815 122.820 -0.003 0.000 2.498 3 A HA 0.175 4.423 4.320 -0.120 0.000 0.239 3 A C 0.813 178.393 177.584 -0.007 0.000 1.068 3 A CA 0.221 52.255 52.037 -0.005 0.000 0.766 3 A CB 0.634 19.631 19.000 -0.006 0.000 1.003 3 A HN 1.054 nan 8.150 nan 0.000 0.497 4 Q N 1.124 120.919 119.800 -0.007 0.000 2.439 4 Q HA -0.159 4.108 4.340 -0.120 0.000 0.211 4 Q C 1.388 177.380 176.000 -0.013 0.000 0.978 4 Q CA 1.229 57.027 55.803 -0.009 0.000 0.897 4 Q CB -0.193 28.540 28.738 -0.009 0.000 0.956 4 Q HN 0.806 nan 8.270 nan 0.000 0.483 5 L N 0.751 121.966 121.223 -0.013 0.000 2.093 5 L HA -0.122 4.146 4.340 -0.120 0.000 0.208 5 L C 1.579 178.437 176.870 -0.020 0.000 1.085 5 L CA 1.845 56.675 54.840 -0.016 0.000 0.755 5 L CB -0.248 41.803 42.059 -0.014 0.000 0.904 5 L HN 0.175 nan 8.230 nan 0.000 0.435 6 E N -0.291 119.899 120.200 -0.017 0.000 2.110 6 E HA -0.192 4.086 4.350 -0.120 0.000 0.193 6 E C 2.173 178.759 176.600 -0.024 0.000 0.988 6 E CA 1.108 57.497 56.400 -0.018 0.000 0.804 6 E CB -0.302 29.392 29.700 -0.010 0.000 0.745 6 E HN 0.655 nan 8.360 nan 0.000 0.458 7 A N 1.491 124.299 122.820 -0.020 0.000 1.930 7 A HA -0.201 4.047 4.320 -0.120 0.000 0.217 7 A C 2.079 179.642 177.584 -0.034 0.000 1.175 7 A CA 1.613 53.636 52.037 -0.022 0.000 0.627 7 A CB -0.238 18.753 19.000 -0.015 0.000 0.815 7 A HN -0.005 nan 8.150 nan 0.000 0.443 8 K N -0.120 120.260 120.400 -0.034 0.000 2.103 8 K HA -0.000 4.248 4.320 -0.120 0.000 0.204 8 K C 1.578 178.143 176.600 -0.058 0.000 1.052 8 K CA 1.646 57.908 56.287 -0.041 0.000 0.945 8 K CB -0.569 31.911 32.500 -0.033 0.000 0.722 8 K HN 0.177 nan 8.250 nan 0.000 0.443 9 V N 1.227 121.106 119.914 -0.058 0.000 2.427 9 V HA -0.177 3.870 4.120 -0.120 0.000 0.248 9 V C 1.910 177.935 176.094 -0.116 0.000 1.051 9 V CA 1.956 64.209 62.300 -0.078 0.000 1.048 9 V CB -0.430 31.357 31.823 -0.060 0.000 0.666 9 V HN 0.384 nan 8.190 nan 0.000 0.456 10 E N -0.042 120.099 120.200 -0.098 0.000 2.072 10 E HA -0.226 4.051 4.350 -0.120 0.000 0.191 10 E C 2.240 178.748 176.600 -0.154 0.000 0.985 10 E CA 1.353 57.679 56.400 -0.122 0.000 0.801 10 E CB -0.113 29.552 29.700 -0.060 0.000 0.750 10 E HN 0.672 nan 8.360 nan 0.000 0.452 11 E N 0.597 120.733 120.200 -0.107 0.000 2.077 11 E HA -0.171 4.107 4.350 -0.120 0.000 0.193 11 E C 2.160 178.678 176.600 -0.135 0.000 0.989 11 E CA 0.731 57.074 56.400 -0.096 0.000 0.800 11 E CB -0.025 29.638 29.700 -0.061 0.000 0.746 11 E HN 0.235 nan 8.360 nan 0.000 0.452 12 L N 0.542 121.677 121.223 -0.146 0.000 2.056 12 L HA -0.197 4.071 4.340 -0.120 0.000 0.207 12 L C 2.460 179.166 176.870 -0.273 0.000 1.078 12 L CA 0.858 55.601 54.840 -0.162 0.000 0.749 12 L CB -0.346 41.635 42.059 -0.130 0.000 0.901 12 L HN 0.175 nan 8.230 nan 0.000 0.433 13 L N -1.001 119.987 121.223 -0.392 0.000 2.046 13 L HA -0.213 4.055 4.340 -0.120 0.000 0.208 13 L C 2.733 178.987 176.870 -1.027 0.000 1.077 13 L CA 1.192 55.577 54.840 -0.759 0.000 0.747 13 L CB -0.449 41.097 42.059 -0.855 0.000 0.896 13 L HN 0.186 nan 8.230 nan 0.000 0.432 14 S N -0.540 114.791 115.700 -0.615 0.000 2.368 14 S HA -0.228 4.170 4.470 -0.120 0.000 0.225 14 S C 1.964 176.502 174.600 -0.102 0.000 1.030 14 S CA 1.398 59.445 58.200 -0.256 0.000 0.999 14 S CB -0.162 63.002 63.200 -0.060 0.000 0.844 14 S HN 0.314 nan 8.310 nan 0.000 0.459 15 K N 1.163 121.484 120.400 -0.133 0.000 2.097 15 K HA -0.084 4.163 4.320 -0.120 0.000 0.205 15 K C 1.677 178.247 176.600 -0.050 0.000 1.050 15 K CA 1.218 57.469 56.287 -0.061 0.000 0.938 15 K CB -0.099 32.361 32.500 -0.066 0.000 0.718 15 K HN 0.124 nan 8.250 nan 0.000 0.442 16 N N 0.241 118.857 118.700 -0.140 0.000 2.142 16 N HA -0.147 4.521 4.740 -0.120 0.000 0.186 16 N C 1.372 176.922 175.510 0.066 0.000 1.023 16 N CA 1.110 54.108 53.050 -0.086 0.000 0.852 16 N CB -0.261 38.121 38.487 -0.174 0.000 0.998 16 N HN 0.320 nan 8.380 nan 0.000 0.424 17 W N 1.861 123.161 121.300 -0.000 0.000 2.358 17 W HA 0.064 4.724 4.660 -0.000 0.000 0.303 17 W C 1.851 178.370 176.519 -0.000 0.000 1.208 17 W CA 0.417 57.762 57.345 -0.000 0.000 1.274 17 W CB -1.205 28.255 29.460 -0.000 0.000 1.138 17 W HN 0.150 nan 8.180 nan 0.000 0.515 18 N N 0.436 119.273 118.700 0.229 0.000 2.166 18 N HA -0.120 4.548 4.740 -0.120 0.000 0.186 18 N C 1.913 177.477 175.510 0.089 0.000 1.019 18 N CA 1.338 54.467 53.050 0.130 0.000 0.856 18 N CB -0.874 37.667 38.487 0.090 0.000 0.993 18 N HN 0.195 nan 8.380 nan 0.000 0.426 19 L N 1.409 122.678 121.223 0.076 0.000 2.027 19 L HA -0.112 4.156 4.340 -0.120 0.000 0.206 19 L C 2.210 179.116 176.870 0.060 0.000 1.074 19 L CA 1.148 56.019 54.840 0.052 0.000 0.745 19 L CB -0.367 41.713 42.059 0.035 0.000 0.898 19 L HN 0.144 nan 8.230 nan 0.000 0.433 20 E N -0.098 120.154 120.200 0.088 0.000 2.110 20 E HA -0.244 4.034 4.350 -0.120 0.000 0.193 20 E C 1.868 178.506 176.600 0.063 0.000 0.988 20 E CA 1.270 57.719 56.400 0.082 0.000 0.804 20 E CB -0.220 29.553 29.700 0.122 0.000 0.745 20 E HN 0.501 nan 8.360 nan 0.000 0.458 21 N N 0.596 119.339 118.700 0.071 0.000 2.188 21 N HA -0.197 4.471 4.740 -0.120 0.000 0.184 21 N C 1.985 177.515 175.510 0.033 0.000 1.018 21 N CA 0.611 53.687 53.050 0.044 0.000 0.858 21 N CB 0.160 38.675 38.487 0.047 0.000 0.989 21 N HN 0.142 nan 8.380 nan 0.000 0.426 22 E N 0.247 120.470 120.200 0.038 0.000 2.047 22 E HA -0.136 4.142 4.350 -0.120 0.000 0.191 22 E C 1.928 178.542 176.600 0.022 0.000 0.987 22 E CA 0.926 57.342 56.400 0.027 0.000 0.799 22 E CB 0.164 29.881 29.700 0.028 0.000 0.752 22 E HN 0.141 nan 8.360 nan 0.000 0.449 23 V N 1.283 121.212 119.914 0.025 0.000 2.407 23 V HA -0.274 3.774 4.120 -0.120 0.000 0.248 23 V C 2.426 178.530 176.094 0.017 0.000 1.055 23 V CA 1.797 64.109 62.300 0.021 0.000 1.049 23 V CB -0.722 31.115 31.823 0.024 0.000 0.662 23 V HN 0.420 nan 8.190 nan 0.000 0.455 24 A N -0.107 122.724 122.820 0.019 0.000 1.902 24 A HA -0.201 4.047 4.320 -0.120 0.000 0.217 24 A C 2.382 179.971 177.584 0.009 0.000 1.181 24 A CA 1.623 53.668 52.037 0.013 0.000 0.623 24 A CB -0.455 18.551 19.000 0.011 0.000 0.818 24 A HN 0.501 nan 8.150 nan 0.000 0.443 25 R N -0.653 119.853 120.500 0.010 0.000 2.115 25 R HA 0.025 4.293 4.340 -0.120 0.000 0.230 25 R C 1.946 178.250 176.300 0.007 0.000 1.111 25 R CA 1.165 57.269 56.100 0.007 0.000 0.976 25 R CB -0.439 29.866 30.300 0.008 0.000 0.870 25 R HN 0.502 nan 8.270 nan 0.000 0.445 26 L N 0.639 121.867 121.223 0.009 0.000 2.109 26 L HA -0.142 4.126 4.340 -0.120 0.000 0.207 26 L C 2.263 179.137 176.870 0.007 0.000 1.086 26 L CA 1.330 56.175 54.840 0.008 0.000 0.760 26 L CB -0.264 41.800 42.059 0.009 0.000 0.910 26 L HN 0.098 nan 8.230 nan 0.000 0.437 27 K N 0.202 120.606 120.400 0.007 0.000 2.097 27 K HA -0.225 4.023 4.320 -0.120 0.000 0.206 27 K C 2.164 178.766 176.600 0.004 0.000 1.049 27 K CA 1.275 57.565 56.287 0.006 0.000 0.933 27 K CB -0.069 32.435 32.500 0.006 0.000 0.717 27 K HN 0.166 nan 8.250 nan 0.000 0.442 28 K N 1.320 121.722 120.400 0.003 0.000 2.097 28 K HA -0.092 4.156 4.320 -0.120 0.000 0.205 28 K C 2.057 178.658 176.600 0.002 0.000 1.050 28 K CA 0.830 57.118 56.287 0.002 0.000 0.938 28 K CB 0.014 32.514 32.500 0.001 0.000 0.718 28 K HN 0.051 nan 8.250 nan 0.000 0.442 29 L N 0.987 122.212 121.223 0.003 0.000 2.046 29 L HA -0.158 4.110 4.340 -0.120 0.000 0.208 29 L C 2.252 179.123 176.870 0.003 0.000 1.077 29 L CA 1.316 56.157 54.840 0.003 0.000 0.747 29 L CB -0.346 41.715 42.059 0.003 0.000 0.896 29 L HN 0.195 nan 8.230 nan 0.000 0.432 30 V N -3.367 116.548 119.914 0.003 0.000 3.623 30 V HA 0.365 4.413 4.120 -0.120 0.000 0.271 30 V C 1.328 177.423 176.094 0.002 0.000 1.248 30 V CA 0.564 62.865 62.300 0.003 0.000 1.156 30 V CB -0.328 31.497 31.823 0.003 0.000 0.870 30 V HN 0.574 nan 8.190 nan 0.000 0.453 31 G N 0.036 108.837 108.800 0.002 0.000 2.157 31 G HA2 -0.292 3.596 3.960 -0.120 0.000 0.248 31 G HA3 -0.292 3.596 3.960 -0.120 0.000 0.248 31 G C 0.201 175.102 174.900 0.002 0.000 0.979 31 G CA 0.492 45.593 45.100 0.002 0.000 0.650 31 G HN 0.805 nan 8.290 nan 0.000 0.529 32 E N 0.000 120.201 120.200 0.002 0.000 2.725 32 E HA 0.000 4.278 4.350 -0.120 0.000 0.291 32 E CA 0.000 56.402 56.400 0.003 0.000 0.976 32 E CB 0.000 29.702 29.700 0.004 0.000 0.812 32 E HN 0.000 nan 8.360 nan 0.000 0.440