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 1qtx_1_B DATA FIRST_RESID 1 DATA SEQUENCE RRKWQKTGHA VRAIGRLSSS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.412 176.300 0.186 0.000 0.893 1 R CA 0.000 56.218 56.100 0.196 0.000 0.921 1 R CB 0.000 30.368 30.300 0.113 0.000 0.687 2 R N 2.001 122.572 120.500 0.118 0.000 2.139 2 R HA -0.082 4.259 4.340 0.002 0.000 0.243 2 R C 1.507 177.854 176.300 0.078 0.000 1.145 2 R CA 1.435 57.591 56.100 0.094 0.000 0.976 2 R CB -0.138 30.198 30.300 0.061 0.000 0.866 2 R HN 0.281 nan 8.270 nan 0.000 0.449 3 K N -1.195 119.231 120.400 0.044 0.000 2.097 3 K HA -0.145 4.177 4.320 0.002 0.000 0.205 3 K C 2.132 178.696 176.600 -0.060 0.000 1.050 3 K CA 1.362 57.617 56.287 -0.053 0.000 0.938 3 K CB -0.160 32.248 32.500 -0.153 0.000 0.718 3 K HN 0.219 nan 8.250 nan 0.000 0.442 4 W N 1.938 123.225 121.300 -0.021 0.000 2.409 4 W HA -0.103 4.557 4.660 0.000 0.000 0.299 4 W C 2.351 178.823 176.519 -0.079 0.000 1.203 4 W CA 0.728 58.046 57.345 -0.045 0.000 1.298 4 W CB -0.048 29.384 29.460 -0.047 0.000 1.127 4 W HN 0.111 nan 8.180 nan 0.000 0.528 5 Q N 0.385 120.295 119.800 0.183 0.000 2.119 5 Q HA -0.195 4.146 4.340 0.002 0.000 0.201 5 Q C 2.105 178.174 176.000 0.114 0.000 0.972 5 Q CA 1.430 57.270 55.803 0.061 0.000 0.847 5 Q CB -0.394 28.441 28.738 0.163 0.000 0.903 5 Q HN 0.268 nan 8.270 nan 0.000 0.433 6 K N 0.606 121.074 120.400 0.112 0.000 2.009 6 K HA -0.180 4.141 4.320 0.002 0.000 0.210 6 K C 2.215 178.857 176.600 0.070 0.000 1.049 6 K CA 1.946 58.289 56.287 0.093 0.000 0.929 6 K CB -0.109 32.419 32.500 0.046 0.000 0.714 6 K HN 0.340 nan 8.250 nan 0.000 0.440 7 T N -2.569 112.003 114.554 0.030 0.000 2.851 7 T HA 0.025 4.376 4.350 0.002 0.000 0.262 7 T C 2.110 176.829 174.700 0.032 0.000 1.043 7 T CA 0.919 63.027 62.100 0.014 0.000 1.140 7 T CB -0.715 68.129 68.868 -0.040 0.000 0.872 7 T HN 0.320 nan 8.240 nan 0.000 0.446 8 G N 0.883 109.699 108.800 0.027 0.000 2.418 8 G HA2 -0.211 3.750 3.960 0.002 0.000 0.217 8 G HA3 -0.211 3.750 3.960 0.002 0.000 0.217 8 G C 1.599 176.471 174.900 -0.048 0.000 1.158 8 G CA 0.634 45.722 45.100 -0.019 0.000 0.771 8 G HN 0.556 nan 8.290 nan 0.000 0.545 9 H N 0.548 119.655 119.070 0.061 0.000 2.462 9 H HA 0.170 4.727 4.556 0.002 0.000 0.292 9 H C 2.816 178.163 175.328 0.031 0.000 1.049 9 H CA 0.825 56.897 56.048 0.041 0.000 1.334 9 H CB -0.232 29.552 29.762 0.037 0.000 1.404 9 H HN 0.392 nan 8.280 nan 0.000 0.544 10 A N 0.546 123.446 122.820 0.134 0.000 1.898 10 A HA -0.088 4.233 4.320 0.002 0.000 0.216 10 A C 2.761 180.383 177.584 0.063 0.000 1.181 10 A CA 1.336 53.421 52.037 0.080 0.000 0.620 10 A CB -0.741 18.290 19.000 0.052 0.000 0.819 10 A HN 0.203 nan 8.150 nan 0.000 0.442 11 V N 0.094 120.042 119.914 0.057 0.000 2.343 11 V HA -0.265 3.856 4.120 0.002 0.000 0.247 11 V C 2.644 178.770 176.094 0.053 0.000 1.051 11 V CA 2.238 64.565 62.300 0.045 0.000 1.036 11 V CB -0.806 31.040 31.823 0.038 0.000 0.654 11 V HN 0.523 nan 8.190 nan 0.000 0.451 12 R N 0.042 120.588 120.500 0.076 0.000 2.096 12 R HA -0.102 4.239 4.340 0.002 0.000 0.235 12 R C 2.457 178.800 176.300 0.071 0.000 1.127 12 R CA 1.377 57.528 56.100 0.085 0.000 0.968 12 R CB -0.609 29.779 30.300 0.146 0.000 0.861 12 R HN 0.535 nan 8.270 nan 0.000 0.440 13 A N 1.468 124.333 122.820 0.075 0.000 1.883 13 A HA -0.178 4.143 4.320 0.002 0.000 0.217 13 A C 2.156 179.760 177.584 0.035 0.000 1.186 13 A CA 1.378 53.444 52.037 0.048 0.000 0.624 13 A CB -0.548 18.479 19.000 0.044 0.000 0.822 13 A HN 0.194 nan 8.150 nan 0.000 0.444 14 I N -0.374 120.217 120.570 0.034 0.000 2.226 14 I HA -0.212 3.959 4.170 0.002 0.000 0.245 14 I C 2.694 178.825 176.117 0.023 0.000 1.100 14 I CA 1.109 62.424 61.300 0.025 0.000 1.374 14 I CB -0.667 37.347 38.000 0.023 0.000 1.057 14 I HN 0.409 nan 8.210 nan 0.000 0.413 15 G N 0.732 109.549 108.800 0.028 0.000 2.442 15 G HA2 -0.221 3.740 3.960 0.002 0.000 0.219 15 G HA3 -0.221 3.740 3.960 0.002 0.000 0.219 15 G C 1.829 176.742 174.900 0.022 0.000 1.141 15 G CA 0.442 45.557 45.100 0.024 0.000 0.763 15 G HN 0.311 nan 8.290 nan 0.000 0.554 16 R N -0.373 120.142 120.500 0.024 0.000 2.090 16 R HA 0.170 4.511 4.340 0.002 0.000 0.228 16 R C 2.541 178.850 176.300 0.014 0.000 1.110 16 R CA 0.538 56.649 56.100 0.019 0.000 0.973 16 R CB -0.374 29.938 30.300 0.020 0.000 0.869 16 R HN 0.324 nan 8.270 nan 0.000 0.440 17 L N 0.113 121.345 121.223 0.015 0.000 2.217 17 L HA -0.058 4.283 4.340 0.002 0.000 0.211 17 L C 2.235 179.111 176.870 0.010 0.000 1.107 17 L CA 0.724 55.571 54.840 0.011 0.000 0.783 17 L CB -0.181 41.885 42.059 0.012 0.000 0.919 17 L HN 0.124 nan 8.230 nan 0.000 0.442 18 S N -1.161 114.546 115.700 0.012 0.000 2.660 18 S HA 0.023 4.494 4.470 0.002 0.000 0.223 18 S C 0.877 175.482 174.600 0.009 0.000 0.963 18 S CA 0.352 58.558 58.200 0.010 0.000 0.932 18 S CB -0.208 62.998 63.200 0.011 0.000 0.775 18 S HN 0.500 nan 8.310 nan 0.000 0.531 19 S N 0.179 115.884 115.700 0.009 0.000 3.245 19 S HA -0.123 4.349 4.470 0.002 0.000 0.631 19 S C -0.075 174.529 174.600 0.008 0.000 2.821 19 S CA 0.507 58.712 58.200 0.008 0.000 3.266 19 S CB -1.517 61.687 63.200 0.006 0.000 0.314 19 S HN 1.166 nan 8.310 nan 0.000 1.621 20 S N 0.000 115.704 115.700 0.007 0.000 0.000 20 S HA 0.000 4.471 4.470 0.002 0.000 0.000 20 S CA 0.000 58.204 58.200 0.006 0.000 0.000 20 S CB 0.000 63.204 63.200 0.007 0.000 0.000 20 S HN 0.000 nan 8.310 nan 0.000 0.000