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 2jtw_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKSHTASYLR LWALSLAHAQ LSSKK 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 K HA 0.000 4.297 4.320 -0.038 0.000 0.191 1 K C 0.000 176.551 176.600 -0.081 0.000 0.988 1 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 1 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 2 K N -1.794 118.519 120.400 -0.146 0.000 2.409 2 K HA -0.393 3.657 4.320 -0.450 0.000 0.157 2 K C -0.438 176.058 176.600 -0.173 0.000 0.912 2 K CA 1.316 57.457 56.287 -0.243 0.000 0.367 2 K CB -0.809 31.603 32.500 -0.147 0.000 0.739 2 K HN 0.099 8.260 8.250 -0.148 0.000 0.746 3 S N -1.766 113.894 115.700 -0.066 0.000 3.419 3 S HA -0.388 4.098 4.470 0.027 0.000 0.350 3 S C 0.664 175.316 174.600 0.087 0.000 1.128 3 S CA 0.549 58.754 58.200 0.008 0.000 0.999 3 S CB -0.988 62.211 63.200 -0.003 0.000 0.923 3 S HN 0.270 8.546 8.310 -0.057 0.000 0.522 4 H N 1.325 120.454 119.070 0.099 0.000 2.400 4 H HA -0.356 4.290 4.556 0.150 0.000 0.295 4 H C 2.187 177.687 175.328 0.286 0.000 1.118 4 H CA 3.373 59.535 56.048 0.190 0.000 1.256 4 H CB -0.138 29.743 29.762 0.198 0.000 1.365 4 H HN 0.404 8.648 8.280 0.012 0.043 0.502 5 T N 0.639 115.432 114.554 0.397 0.000 2.693 5 T HA -0.503 4.193 4.350 0.577 0.000 0.263 5 T C 0.967 175.533 174.700 -0.223 0.000 1.046 5 T CA 4.370 66.611 62.100 0.235 0.000 1.160 5 T CB -0.158 68.775 68.868 0.109 0.000 0.853 5 T HN -0.063 8.335 8.240 0.306 0.025 0.462 6 A N -0.968 121.800 122.820 -0.088 0.000 1.864 6 A HA -0.020 4.184 4.320 -0.194 0.000 0.213 6 A C 1.475 178.995 177.584 -0.107 0.000 1.266 6 A CA 2.346 54.307 52.037 -0.126 0.000 0.612 6 A CB -0.297 18.680 19.000 -0.038 0.000 0.940 6 A HN -0.312 7.849 8.150 0.020 0.001 0.463 7 S N 0.110 115.830 115.700 0.032 0.000 2.369 7 S HA -0.437 4.075 4.470 0.070 0.000 0.225 7 S C 2.306 176.992 174.600 0.142 0.000 1.043 7 S CA 3.614 61.883 58.200 0.115 0.000 1.074 7 S CB -0.068 63.256 63.200 0.207 0.000 0.962 7 S HN -0.340 8.002 8.310 0.054 0.000 0.433 8 Y N 1.467 121.873 120.300 0.175 0.000 2.102 8 Y HA -0.389 4.116 4.550 -0.076 0.000 0.280 8 Y C 1.473 177.462 175.900 0.149 0.000 1.178 8 Y CA 1.903 60.013 58.100 0.016 0.000 1.146 8 Y CB -1.348 37.035 38.460 -0.128 0.000 0.968 8 Y HN 0.246 8.639 8.280 0.413 0.134 0.504 9 L N -0.458 120.336 121.223 -0.715 0.000 2.054 9 L HA -0.508 3.764 4.340 -0.113 0.000 0.220 9 L C 1.770 178.843 176.870 0.339 0.000 1.081 9 L CA 3.034 57.778 54.840 -0.161 0.000 0.780 9 L CB -0.744 41.210 42.059 -0.175 0.000 0.893 9 L HN -0.743 6.761 8.230 -1.063 0.089 0.438 10 R N -1.375 119.196 120.500 0.118 0.000 2.103 10 R HA -0.386 3.958 4.340 0.007 0.000 0.242 10 R C 1.938 178.285 176.300 0.077 0.000 1.142 10 R CA 2.455 58.592 56.100 0.061 0.000 0.960 10 R CB -1.541 28.781 30.300 0.036 0.000 0.858 10 R HN -0.204 8.093 8.270 0.050 0.002 0.439 11 L N 0.723 122.050 121.223 0.173 0.000 1.944 11 L HA -0.304 4.085 4.340 0.083 0.000 0.218 11 L C 1.174 178.156 176.870 0.187 0.000 1.075 11 L CA 3.857 58.798 54.840 0.167 0.000 0.767 11 L CB -0.655 41.526 42.059 0.204 0.000 0.890 11 L HN 0.113 8.355 8.230 0.201 0.109 0.434 12 W N -0.681 120.686 121.300 0.112 0.000 2.374 12 W HA -0.395 4.290 4.660 0.042 0.000 0.288 12 W C 1.220 177.743 176.519 0.007 0.000 1.218 12 W CA 2.822 60.221 57.345 0.091 0.000 1.245 12 W CB -0.362 29.227 29.460 0.215 0.000 1.126 12 W HN -0.462 8.178 8.180 0.767 0.000 0.545 13 A N 1.189 123.612 122.820 -0.661 0.000 1.873 13 A HA -0.396 2.899 4.320 -1.708 0.000 0.215 13 A C 1.658 178.896 177.584 -0.577 0.000 1.186 13 A CA 3.013 54.408 52.037 -1.070 0.000 0.616 13 A CB -0.630 17.918 19.000 -0.753 0.000 0.823 13 A HN 0.699 8.753 8.150 0.057 0.130 0.442 14 L N -2.169 118.858 121.223 -0.327 0.000 1.990 14 L HA -0.539 3.659 4.340 -0.236 0.000 0.213 14 L C 2.817 179.456 176.870 -0.384 0.000 1.072 14 L CA 3.283 57.968 54.840 -0.258 0.000 0.755 14 L CB -0.201 41.775 42.059 -0.139 0.000 0.889 14 L HN 0.589 8.562 8.230 -0.218 0.127 0.432 15 S N -0.586 114.862 115.700 -0.421 0.000 2.359 15 S HA -0.409 3.740 4.470 -0.536 0.000 0.222 15 S C 1.918 175.438 174.600 -1.801 0.000 1.038 15 S CA 3.299 61.060 58.200 -0.731 0.000 1.051 15 S CB 0.017 63.037 63.200 -0.299 0.000 0.944 15 S HN -0.164 7.979 8.310 -0.278 0.000 0.433 16 L N 0.898 121.487 121.223 -1.056 0.000 2.123 16 L HA -0.363 3.925 4.340 -0.087 0.000 0.217 16 L C 1.407 178.037 176.870 -0.399 0.000 1.081 16 L CA 3.329 57.796 54.840 -0.622 0.000 0.772 16 L CB -0.420 41.216 42.059 -0.706 0.000 0.890 16 L HN 0.621 8.188 8.230 -0.787 0.191 0.437 17 A N -1.948 120.600 122.820 -0.454 0.000 1.903 17 A HA -0.468 3.761 4.320 -0.152 0.000 0.219 17 A C 1.602 179.156 177.584 -0.049 0.000 1.191 17 A CA 3.096 55.005 52.037 -0.213 0.000 0.638 17 A CB -1.245 17.637 19.000 -0.198 0.000 0.823 17 A HN -0.108 7.561 8.150 -0.549 0.152 0.451 18 H N -3.216 115.810 119.070 -0.074 0.000 2.292 18 H HA -0.455 4.077 4.556 -0.040 0.000 0.292 18 H C 2.076 177.380 175.328 -0.040 0.000 1.100 18 H CA 2.418 58.437 56.048 -0.048 0.000 1.238 18 H CB -0.671 29.067 29.762 -0.039 0.000 1.355 18 H HN 0.725 8.603 8.280 -0.483 0.112 0.484 19 A N -1.799 121.310 122.820 0.482 0.000 2.016 19 A HA -0.175 4.139 4.320 -0.009 0.000 0.217 19 A C 1.921 179.561 177.584 0.094 0.000 1.162 19 A CA 1.838 53.949 52.037 0.123 0.000 0.662 19 A CB -0.138 18.883 19.000 0.035 0.000 0.812 19 A HN -0.323 8.869 8.150 1.748 0.007 0.450 20 Q N -2.619 117.242 119.800 0.102 0.000 2.297 20 Q HA -0.214 4.138 4.340 0.020 0.000 0.204 20 Q C 1.780 177.787 176.000 0.013 0.000 0.962 20 Q CA 1.580 57.397 55.803 0.023 0.000 0.879 20 Q CB -0.099 28.623 28.738 -0.026 0.000 0.947 20 Q HN 0.176 8.303 8.270 0.165 0.242 0.462 21 L N -7.926 113.313 121.223 0.025 0.000 2.477 21 L HA 0.189 4.529 4.340 0.001 0.000 0.220 21 L C 1.175 178.053 176.870 0.012 0.000 1.106 21 L CA 0.605 55.453 54.840 0.012 0.000 0.851 21 L CB 0.076 42.141 42.059 0.011 0.000 0.994 21 L HN -0.114 7.905 8.230 0.055 0.244 0.462 22 S N -1.966 113.744 115.700 0.017 0.000 2.968 22 S HA 0.210 4.681 4.470 0.002 0.000 0.243 22 S C -1.061 173.537 174.600 -0.004 0.000 0.799 22 S CA 0.583 58.786 58.200 0.005 0.000 1.101 22 S CB 0.816 64.018 63.200 0.003 0.000 1.313 22 S HN -0.554 7.661 8.310 0.029 0.113 0.521 23 S N -1.100 114.600 115.700 -0.001 0.000 2.933 23 S HA -0.029 4.433 4.470 -0.012 0.000 0.236 23 S C -1.324 173.277 174.600 0.001 0.000 0.836 23 S CA 0.413 58.607 58.200 -0.010 0.000 1.298 23 S CB 1.111 64.289 63.200 -0.037 0.000 1.243 23 S HN 0.017 8.288 8.310 0.009 0.044 0.607 24 K N 0.607 121.011 120.400 0.007 0.000 2.402 24 K HA -0.270 4.059 4.320 0.015 0.000 0.265 24 K C -0.710 175.896 176.600 0.009 0.000 0.978 24 K CA 1.325 57.618 56.287 0.010 0.000 0.913 24 K CB 0.521 33.025 32.500 0.006 0.000 0.954 24 K HN -0.592 7.662 8.250 0.007 0.000 0.511 25 K N 0.000 120.407 120.400 0.012 0.000 0.000 25 K HA 0.000 4.326 4.320 0.009 0.000 0.000 25 K CA 0.000 56.295 56.287 0.013 0.000 0.000 25 K CB 0.000 32.510 32.500 0.016 0.000 0.000 25 K HN 0.000 8.259 8.250 0.014 0.000 0.000