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 2gyp_1_B DATA FIRST_RESID 35 DATA SEQUENCE VSKLSQLQTE LLAALLESXL SKEALIQALG EW 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 35 V HA 0.000 nan 4.120 nan 0.000 0.244 35 V C 0.000 176.098 176.094 0.006 0.000 1.182 35 V CA 0.000 62.303 62.300 0.006 0.000 1.235 35 V CB 0.000 31.826 31.823 0.006 0.000 1.184 36 S N 1.744 117.449 115.700 0.008 0.000 2.589 36 S HA 0.249 4.718 4.470 -0.003 0.000 0.265 36 S C 1.110 175.715 174.600 0.009 0.000 1.342 36 S CA 0.361 58.566 58.200 0.009 0.000 1.005 36 S CB 0.924 64.130 63.200 0.011 0.000 0.909 36 S HN 1.123 nan 8.310 nan 0.000 0.555 37 K N 0.104 120.509 120.400 0.008 0.000 2.057 37 K HA -0.127 4.192 4.320 -0.003 0.000 0.207 37 K C 1.950 178.556 176.600 0.010 0.000 1.049 37 K CA 1.260 57.552 56.287 0.008 0.000 0.931 37 K CB -0.548 31.956 32.500 0.007 0.000 0.714 37 K HN 0.460 nan 8.250 nan 0.000 0.440 38 L N 1.549 122.779 121.223 0.012 0.000 2.017 38 L HA -0.062 4.276 4.340 -0.003 0.000 0.208 38 L C 2.213 179.093 176.870 0.017 0.000 1.073 38 L CA 1.769 56.618 54.840 0.014 0.000 0.745 38 L CB -0.760 41.308 42.059 0.016 0.000 0.894 38 L HN 0.271 nan 8.230 nan 0.000 0.432 39 S N -1.143 114.567 115.700 0.017 0.000 2.383 39 S HA -0.197 4.271 4.470 -0.003 0.000 0.227 39 S C 1.869 176.478 174.600 0.015 0.000 1.026 39 S CA 1.178 59.389 58.200 0.018 0.000 0.981 39 S CB -0.174 63.036 63.200 0.016 0.000 0.818 39 S HN 0.550 nan 8.310 nan 0.000 0.472 40 Q N 1.069 120.876 119.800 0.012 0.000 2.079 40 Q HA -0.007 4.332 4.340 -0.003 0.000 0.200 40 Q C 1.992 177.998 176.000 0.011 0.000 0.974 40 Q CA 1.180 56.989 55.803 0.010 0.000 0.840 40 Q CB -0.618 28.125 28.738 0.008 0.000 0.898 40 Q HN 0.447 nan 8.270 nan 0.000 0.430 41 L N 0.346 121.576 121.223 0.011 0.000 2.046 41 L HA -0.162 4.177 4.340 -0.003 0.000 0.208 41 L C 1.953 178.832 176.870 0.015 0.000 1.077 41 L CA 1.895 56.742 54.840 0.012 0.000 0.747 41 L CB -0.586 41.480 42.059 0.011 0.000 0.896 41 L HN 0.287 nan 8.230 nan 0.000 0.432 42 Q N -1.262 118.549 119.800 0.018 0.000 2.079 42 Q HA -0.157 4.181 4.340 -0.003 0.000 0.200 42 Q C 1.916 177.929 176.000 0.020 0.000 0.974 42 Q CA 2.218 58.035 55.803 0.023 0.000 0.840 42 Q CB -0.240 28.516 28.738 0.031 0.000 0.898 42 Q HN 0.583 nan 8.270 nan 0.000 0.430 43 T N 1.034 115.597 114.554 0.016 0.000 2.708 43 T HA -0.131 4.218 4.350 -0.003 0.000 0.266 43 T C 1.519 176.225 174.700 0.010 0.000 1.037 43 T CA 1.050 63.158 62.100 0.012 0.000 1.146 43 T CB -0.140 68.733 68.868 0.009 0.000 0.865 43 T HN 0.218 nan 8.240 nan 0.000 0.435 44 E N 0.851 121.057 120.200 0.010 0.000 2.110 44 E HA -0.049 4.300 4.350 -0.003 0.000 0.193 44 E C 2.216 178.822 176.600 0.009 0.000 0.988 44 E CA 0.695 57.100 56.400 0.008 0.000 0.804 44 E CB -0.342 29.363 29.700 0.008 0.000 0.745 44 E HN 0.290 nan 8.360 nan 0.000 0.458 45 L N 0.520 121.750 121.223 0.011 0.000 2.027 45 L HA -0.147 4.191 4.340 -0.003 0.000 0.206 45 L C 2.462 179.340 176.870 0.013 0.000 1.074 45 L CA 1.096 55.944 54.840 0.013 0.000 0.745 45 L CB -1.073 40.995 42.059 0.015 0.000 0.898 45 L HN 0.142 nan 8.230 nan 0.000 0.433 46 L N -0.546 120.686 121.223 0.015 0.000 2.017 46 L HA -0.107 4.231 4.340 -0.003 0.000 0.208 46 L C 2.495 179.371 176.870 0.011 0.000 1.073 46 L CA 1.960 56.809 54.840 0.015 0.000 0.745 46 L CB -0.848 41.221 42.059 0.016 0.000 0.894 46 L HN 0.197 nan 8.230 nan 0.000 0.432 47 A N -0.437 122.388 122.820 0.008 0.000 1.877 47 A HA -0.142 4.177 4.320 -0.003 0.000 0.216 47 A C 2.445 180.032 177.584 0.006 0.000 1.186 47 A CA 1.902 53.942 52.037 0.006 0.000 0.620 47 A CB -1.251 17.752 19.000 0.005 0.000 0.822 47 A HN 0.566 nan 8.150 nan 0.000 0.443 48 A N -0.543 122.281 122.820 0.007 0.000 1.972 48 A HA -0.016 4.303 4.320 -0.003 0.000 0.219 48 A C 2.169 179.757 177.584 0.007 0.000 1.169 48 A CA 1.436 53.477 52.037 0.006 0.000 0.635 48 A CB -0.547 18.456 19.000 0.006 0.000 0.810 48 A HN 0.479 nan 8.150 nan 0.000 0.446 49 L N -0.751 120.477 121.223 0.008 0.000 2.046 49 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 49 L C 2.584 179.459 176.870 0.008 0.000 1.077 49 L CA 1.064 55.910 54.840 0.009 0.000 0.747 49 L CB -0.421 41.645 42.059 0.012 0.000 0.896 49 L HN 0.392 nan 8.230 nan 0.000 0.432 50 L N -0.420 120.808 121.223 0.007 0.000 2.046 50 L HA -0.249 4.089 4.340 -0.003 0.000 0.208 50 L C 2.619 179.492 176.870 0.005 0.000 1.077 50 L CA 1.530 56.373 54.840 0.006 0.000 0.747 50 L CB -0.493 41.569 42.059 0.005 0.000 0.896 50 L HN 0.375 nan 8.230 nan 0.000 0.432 51 E N 0.395 120.597 120.200 0.004 0.000 2.118 51 E HA -0.158 4.191 4.350 -0.003 0.000 0.195 51 E C 1.354 177.956 176.600 0.004 0.000 0.992 51 E CA 0.901 57.303 56.400 0.004 0.000 0.804 51 E CB 0.090 29.792 29.700 0.003 0.000 0.741 51 E HN 0.521 nan 8.360 nan 0.000 0.458 55 S N 3.612 119.317 115.700 0.008 0.000 2.568 55 S HA 0.199 4.668 4.470 -0.003 0.000 0.282 55 S C 0.980 175.585 174.600 0.008 0.000 1.338 55 S CA 0.225 58.430 58.200 0.008 0.000 1.045 55 S CB 0.919 64.124 63.200 0.008 0.000 0.873 55 S HN 0.822 nan 8.310 nan 0.000 0.516 56 K N 1.285 121.689 120.400 0.007 0.000 2.148 56 K HA -0.089 4.229 4.320 -0.003 0.000 0.204 56 K C 1.722 178.327 176.600 0.009 0.000 1.050 56 K CA 1.521 57.812 56.287 0.007 0.000 0.942 56 K CB -0.146 32.357 32.500 0.005 0.000 0.724 56 K HN 0.691 nan 8.250 nan 0.000 0.446 57 E N 0.468 120.673 120.200 0.009 0.000 2.106 57 E HA -0.140 4.209 4.350 -0.003 0.000 0.192 57 E C 1.746 178.354 176.600 0.015 0.000 0.984 57 E CA 1.192 57.598 56.400 0.011 0.000 0.806 57 E CB -0.285 29.421 29.700 0.009 0.000 0.750 57 E HN 0.290 nan 8.360 nan 0.000 0.458 58 A N 0.569 123.398 122.820 0.015 0.000 1.933 58 A HA -0.123 4.196 4.320 -0.003 0.000 0.218 58 A C 2.172 179.771 177.584 0.025 0.000 1.175 58 A CA 1.147 53.195 52.037 0.019 0.000 0.628 58 A CB -0.641 18.369 19.000 0.017 0.000 0.814 58 A HN 0.222 nan 8.150 nan 0.000 0.444 59 L N -0.883 120.353 121.223 0.022 0.000 2.156 59 L HA -0.091 4.248 4.340 -0.003 0.000 0.208 59 L C 2.338 179.225 176.870 0.028 0.000 1.095 59 L CA 0.792 55.648 54.840 0.026 0.000 0.770 59 L CB -0.411 41.658 42.059 0.017 0.000 0.914 59 L HN 0.326 nan 8.230 nan 0.000 0.439 60 I N -0.555 120.029 120.570 0.022 0.000 2.226 60 I HA -0.267 3.901 4.170 -0.003 0.000 0.245 60 I C 2.587 178.723 176.117 0.032 0.000 1.100 60 I CA 1.010 62.323 61.300 0.022 0.000 1.374 60 I CB -0.196 37.813 38.000 0.016 0.000 1.057 60 I HN 0.329 nan 8.210 nan 0.000 0.413 61 Q N 0.508 120.328 119.800 0.033 0.000 2.083 61 Q HA -0.058 4.281 4.340 -0.003 0.000 0.198 61 Q C 2.455 178.488 176.000 0.055 0.000 0.969 61 Q CA 1.697 57.522 55.803 0.037 0.000 0.838 61 Q CB -0.809 27.946 28.738 0.028 0.000 0.900 61 Q HN 0.539 nan 8.270 nan 0.000 0.436 62 A N 1.205 124.063 122.820 0.063 0.000 1.933 62 A HA -0.137 4.182 4.320 -0.003 0.000 0.218 62 A C 2.136 179.812 177.584 0.154 0.000 1.175 62 A CA 1.239 53.335 52.037 0.097 0.000 0.628 62 A CB -0.609 18.448 19.000 0.095 0.000 0.814 62 A HN 0.295 nan 8.150 nan 0.000 0.444 63 L N 0.073 121.363 121.223 0.112 0.000 1.994 63 L HA 0.024 4.363 4.340 -0.003 0.000 0.208 63 L C 1.622 178.571 176.870 0.131 0.000 1.071 63 L CA 1.971 56.872 54.840 0.101 0.000 0.745 63 L CB -1.102 40.976 42.059 0.032 0.000 0.892 63 L HN 0.275 nan 8.230 nan 0.000 0.431 64 G N -0.734 108.121 108.800 0.092 0.000 2.807 64 G HA2 0.405 4.363 3.960 -0.003 0.000 0.316 64 G HA3 0.405 4.363 3.960 -0.003 0.000 0.316 64 G C 0.410 175.361 174.900 0.085 0.000 0.900 64 G CA 0.111 45.261 45.100 0.083 0.000 1.499 64 G HN 0.487 nan 8.290 nan 0.000 0.484 65 E N 0.738 121.008 120.200 0.116 0.000 1.119 65 E HA -0.097 4.252 4.350 -0.003 0.000 0.202 65 E C 0.173 176.829 176.600 0.094 0.000 0.912 65 E CA -0.651 55.796 56.400 0.078 0.000 0.851 65 E CB -0.429 29.303 29.700 0.055 0.000 4.846 65 E HN 0.490 nan 8.360 nan 0.000 0.582 66 W N 0.000 121.300 121.300 -0.000 0.000 0.000 66 W HA 0.000 4.660 4.660 -0.000 0.000 0.000 66 W CA 0.000 57.345 57.345 -0.000 0.000 0.000 66 W CB 0.000 29.460 29.460 -0.000 0.000 0.000 66 W HN 0.000 nan 8.180 nan 0.000 0.000