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 3cto_1_E DATA FIRST_RESID 1 DATA SEQUENCE SAFTKSVDEL REMAGG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.634 174.600 0.057 0.000 1.055 1 S CA 0.000 58.242 58.200 0.071 0.000 1.107 1 S CB 0.000 63.226 63.200 0.044 0.000 0.593 2 A N 0.799 123.664 122.820 0.074 0.000 1.902 2 A HA 0.217 4.537 4.320 0.000 0.000 0.217 2 A C 1.945 179.584 177.584 0.093 0.000 1.181 2 A CA 2.060 54.137 52.037 0.068 0.000 0.623 2 A CB -0.889 18.153 19.000 0.070 0.000 0.818 2 A HN 1.182 nan 8.150 nan 0.000 0.443 3 F N 2.104 122.054 119.950 -0.000 0.000 2.095 3 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 3 F C 2.632 178.432 175.800 -0.000 0.000 1.104 3 F CA 2.528 60.528 58.000 -0.000 0.000 1.232 3 F CB -0.760 38.239 39.000 -0.000 0.000 0.987 3 F HN 0.323 nan 8.300 nan 0.000 0.475 4 T N -2.206 112.229 114.554 -0.198 0.000 2.985 4 T HA -0.108 4.242 4.350 0.000 0.000 0.266 4 T C 1.931 176.512 174.700 -0.197 0.000 1.076 4 T CA 1.179 63.107 62.100 -0.287 0.000 1.135 4 T CB -0.389 68.431 68.868 -0.080 0.000 0.890 4 T HN 0.244 nan 8.240 nan 0.000 0.480 5 K N 2.332 122.666 120.400 -0.110 0.000 2.057 5 K HA -0.096 4.224 4.320 0.000 0.000 0.207 5 K C 2.512 179.048 176.600 -0.107 0.000 1.049 5 K CA 1.843 58.082 56.287 -0.080 0.000 0.931 5 K CB -0.521 31.957 32.500 -0.036 0.000 0.714 5 K HN 0.538 nan 8.250 nan 0.000 0.440 6 S N -0.628 114.993 115.700 -0.133 0.000 2.428 6 S HA -0.067 4.403 4.470 0.000 0.000 0.230 6 S C 2.013 176.501 174.600 -0.187 0.000 1.014 6 S CA 0.925 59.051 58.200 -0.124 0.000 0.957 6 S CB -0.481 62.680 63.200 -0.065 0.000 0.784 6 S HN 0.071 nan 8.310 nan 0.000 0.499 7 V N 3.131 122.844 119.914 -0.335 0.000 2.255 7 V HA -0.215 3.906 4.120 0.000 0.000 0.247 7 V C 2.512 178.505 176.094 -0.168 0.000 1.051 7 V CA 2.302 64.418 62.300 -0.307 0.000 1.018 7 V CB -0.734 30.831 31.823 -0.430 0.000 0.641 7 V HN 0.505 nan 8.190 nan 0.000 0.445 8 D N -0.765 119.548 120.400 -0.145 0.000 2.178 8 D HA -0.150 4.491 4.640 0.000 0.000 0.202 8 D C 2.176 178.435 176.300 -0.067 0.000 0.974 8 D CA 1.074 55.020 54.000 -0.089 0.000 0.841 8 D CB 0.046 40.802 40.800 -0.073 0.000 0.953 8 D HN 0.558 nan 8.370 nan 0.000 0.478 9 E N 0.320 120.478 120.200 -0.070 0.000 2.058 9 E HA -0.172 4.178 4.350 0.000 0.000 0.194 9 E C 2.047 178.621 176.600 -0.044 0.000 0.997 9 E CA 0.579 56.949 56.400 -0.049 0.000 0.801 9 E CB -0.038 29.636 29.700 -0.044 0.000 0.746 9 E HN 0.076 nan 8.360 nan 0.000 0.450 10 L N 0.855 122.045 121.223 -0.055 0.000 2.156 10 L HA -0.094 4.246 4.340 0.000 0.000 0.208 10 L C 2.238 179.085 176.870 -0.038 0.000 1.095 10 L CA 1.399 56.213 54.840 -0.043 0.000 0.770 10 L CB -0.175 41.856 42.059 -0.046 0.000 0.914 10 L HN -0.025 nan 8.230 nan 0.000 0.439 11 R N -0.085 120.386 120.500 -0.048 0.000 2.105 11 R HA -0.194 4.146 4.340 0.000 0.000 0.239 11 R C 1.962 178.245 176.300 -0.029 0.000 1.135 11 R CA 2.013 58.090 56.100 -0.039 0.000 0.967 11 R CB -0.086 30.186 30.300 -0.047 0.000 0.861 11 R HN 0.530 nan 8.270 nan 0.000 0.442 12 E N -0.668 119.515 120.200 -0.029 0.000 2.140 12 E HA 0.020 4.370 4.350 0.000 0.000 0.191 12 E C 2.146 178.735 176.600 -0.018 0.000 0.973 12 E CA 0.608 56.995 56.400 -0.022 0.000 0.829 12 E CB 0.090 29.776 29.700 -0.022 0.000 0.781 12 E HN 0.257 nan 8.360 nan 0.000 0.466 13 M N 0.311 119.900 119.600 -0.019 0.000 2.065 13 M HA -0.155 4.326 4.480 0.000 0.000 0.259 13 M C 2.469 178.761 176.300 -0.013 0.000 1.069 13 M CA 1.671 56.962 55.300 -0.015 0.000 1.110 13 M CB -0.320 32.271 32.600 -0.015 0.000 1.328 13 M HN 0.122 nan 8.290 nan 0.000 0.405 14 A N 0.023 122.834 122.820 -0.014 0.000 2.067 14 A HA 0.077 4.397 4.320 0.000 0.000 0.219 14 A C 2.127 179.704 177.584 -0.011 0.000 1.158 14 A CA 1.676 53.706 52.037 -0.012 0.000 0.661 14 A CB -0.992 18.001 19.000 -0.012 0.000 0.801 14 A HN 0.579 nan 8.150 nan 0.000 0.452 15 G N -0.608 108.184 108.800 -0.012 0.000 2.726 15 G HA2 0.397 4.357 3.960 0.000 0.000 0.221 15 G HA3 0.397 4.357 3.960 0.000 0.000 0.221 15 G C 0.944 175.839 174.900 -0.009 0.000 1.327 15 G CA 0.526 45.619 45.100 -0.011 0.000 0.884 15 G HN 0.714 nan 8.290 nan 0.000 0.581 16 G N 0.000 108.794 108.800 -0.010 0.000 5.446 16 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 16 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 16 G HN 0.000 nan 8.290 nan 0.000 0.925