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 3kl4_1_B DATA FIRST_RESID 449 DATA SEQUENCE GIILVLLIWG TVLLLKSIPH H 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 449 G HA2 0.000 nan 3.960 nan 0.000 0.244 449 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 449 G C 0.000 174.873 174.900 -0.045 0.000 0.946 449 G CA 0.000 45.081 45.100 -0.033 0.000 0.502 450 I N 1.760 122.306 120.570 -0.040 0.000 2.617 450 I HA 0.174 4.344 4.170 -0.000 0.000 0.256 450 I C 2.606 178.705 176.117 -0.029 0.000 1.167 450 I CA 0.468 61.739 61.300 -0.048 0.000 1.469 450 I CB -1.247 36.733 38.000 -0.034 0.000 1.098 450 I HN 0.164 nan 8.210 nan 0.000 0.436 451 I N 1.716 122.278 120.570 -0.013 0.000 2.145 451 I HA -0.332 3.838 4.170 -0.000 0.000 0.244 451 I C 2.559 178.683 176.117 0.012 0.000 1.075 451 I CA 1.856 63.158 61.300 0.003 0.000 1.332 451 I CB -0.113 37.888 38.000 0.003 0.000 1.033 451 I HN 0.307 nan 8.210 nan 0.000 0.410 452 L N -0.993 120.229 121.223 -0.002 0.000 2.270 452 L HA 0.035 4.375 4.340 -0.000 0.000 0.210 452 L C 1.917 178.790 176.870 0.005 0.000 1.104 452 L CA 1.255 56.100 54.840 0.008 0.000 0.804 452 L CB -1.261 40.794 42.059 -0.006 0.000 0.937 452 L HN -0.073 nan 8.230 nan 0.000 0.450 453 V N -0.323 119.555 119.914 -0.060 0.000 3.444 453 V HA -0.038 4.082 4.120 -0.000 0.000 0.271 453 V C 1.987 178.062 176.094 -0.030 0.000 1.188 453 V CA 1.282 63.473 62.300 -0.183 0.000 1.168 453 V CB -0.953 30.695 31.823 -0.293 0.000 0.810 453 V HN 0.471 nan 8.190 nan 0.000 0.500 454 L N -1.432 119.853 121.223 0.103 0.000 2.541 454 L HA 0.207 4.547 4.340 -0.000 0.000 0.187 454 L C 2.106 179.098 176.870 0.203 0.000 1.098 454 L CA 0.538 55.501 54.840 0.204 0.000 0.846 454 L CB -0.304 41.822 42.059 0.113 0.000 1.151 454 L HN 0.128 nan 8.230 nan 0.000 0.492 455 L N -0.430 120.866 121.223 0.123 0.000 1.961 455 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 455 L C 2.491 179.435 176.870 0.122 0.000 1.072 455 L CA 1.198 56.096 54.840 0.097 0.000 0.749 455 L CB -0.650 41.445 42.059 0.060 0.000 0.889 455 L HN 0.166 nan 8.230 nan 0.000 0.432 456 I N -0.922 119.724 120.570 0.126 0.000 2.700 456 I HA -0.238 3.932 4.170 -0.000 0.000 0.261 456 I C 2.121 178.394 176.117 0.261 0.000 1.219 456 I CA 1.168 62.553 61.300 0.142 0.000 1.463 456 I CB -0.315 37.746 38.000 0.103 0.000 1.092 456 I HN 0.299 nan 8.210 nan 0.000 0.452 457 W N 0.565 121.866 121.300 0.000 0.000 2.424 457 W HA -0.060 4.600 4.660 0.000 0.000 0.323 457 W C 2.109 178.628 176.519 -0.000 0.000 1.175 457 W CA 0.660 58.005 57.345 -0.000 0.000 1.312 457 W CB -0.589 28.871 29.460 -0.000 0.000 1.186 457 W HN 0.143 nan 8.180 nan 0.000 0.463 458 G N 0.342 109.196 108.800 0.090 0.000 2.894 458 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.203 458 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.203 458 G C 1.086 175.953 174.900 -0.055 0.000 1.173 458 G CA 1.258 46.320 45.100 -0.063 0.000 0.854 458 G HN 0.402 nan 8.290 nan 0.000 0.510 459 T N -1.409 113.128 114.554 -0.029 0.000 2.732 459 T HA -0.172 4.178 4.350 -0.000 0.000 0.261 459 T C 2.492 177.161 174.700 -0.051 0.000 1.040 459 T CA 1.540 63.628 62.100 -0.019 0.000 1.145 459 T CB -0.721 68.155 68.868 0.014 0.000 0.866 459 T HN 0.488 nan 8.240 nan 0.000 0.427 460 V N 0.982 120.845 119.914 -0.085 0.000 3.026 460 V HA 0.012 4.132 4.120 -0.000 0.000 0.265 460 V C 2.510 178.543 176.094 -0.102 0.000 1.121 460 V CA 1.080 63.324 62.300 -0.094 0.000 1.142 460 V CB -1.628 30.119 31.823 -0.127 0.000 0.730 460 V HN 0.486 nan 8.190 nan 0.000 0.503 461 L N 0.332 121.486 121.223 -0.115 0.000 2.051 461 L HA -0.147 4.193 4.340 -0.000 0.000 0.214 461 L C 1.768 178.597 176.870 -0.068 0.000 1.076 461 L CA 2.063 56.843 54.840 -0.100 0.000 0.758 461 L CB -0.473 41.531 42.059 -0.092 0.000 0.890 461 L HN 0.586 nan 8.230 nan 0.000 0.433 462 L N -3.637 117.554 121.223 -0.053 0.000 3.255 462 L HA 0.292 4.632 4.340 -0.000 0.000 0.293 462 L C 0.631 177.482 176.870 -0.032 0.000 1.302 462 L CA 0.018 54.834 54.840 -0.039 0.000 0.977 462 L CB 0.021 42.062 42.059 -0.030 0.000 1.390 462 L HN -0.161 nan 8.230 nan 0.000 0.588 463 L N 0.148 121.350 121.223 -0.035 0.000 2.885 463 L HA 0.038 4.378 4.340 -0.000 0.000 0.258 463 L C 1.747 178.604 176.870 -0.022 0.000 1.146 463 L CA 1.135 55.960 54.840 -0.025 0.000 0.922 463 L CB -0.783 41.260 42.059 -0.026 0.000 1.138 463 L HN 0.398 nan 8.230 nan 0.000 0.431 464 K N -1.282 119.102 120.400 -0.027 0.000 2.155 464 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 464 K C 2.001 178.589 176.600 -0.020 0.000 1.052 464 K CA 1.176 57.444 56.287 -0.031 0.000 0.948 464 K CB -0.125 32.352 32.500 -0.038 0.000 0.728 464 K HN 0.566 nan 8.250 nan 0.000 0.448 465 S N 1.208 116.903 115.700 -0.007 0.000 2.528 465 S HA -0.089 4.381 4.470 -0.000 0.000 0.244 465 S C 0.994 175.611 174.600 0.028 0.000 0.982 465 S CA 0.415 58.620 58.200 0.008 0.000 0.953 465 S CB -0.749 62.456 63.200 0.008 0.000 0.754 465 S HN 0.149 nan 8.310 nan 0.000 0.529 466 I N 3.557 124.142 120.570 0.026 0.000 2.892 466 I HA 0.123 4.293 4.170 -0.000 0.000 0.287 466 I C -1.218 174.971 176.117 0.120 0.000 1.205 466 I CA -1.808 59.523 61.300 0.050 0.000 1.409 466 I CB 0.125 38.144 38.000 0.032 0.000 1.367 466 I HN 0.163 nan 8.210 nan 0.000 0.597 467 P HA 0.194 nan 4.420 nan 0.000 0.275 467 P C -1.313 176.208 177.300 0.369 0.000 1.270 467 P CA 0.126 63.360 63.100 0.223 0.000 0.791 467 P CB 0.564 32.291 31.700 0.045 0.000 1.089 468 H N -4.318 114.750 119.070 -0.003 0.000 3.037 468 H HA 0.758 5.314 4.556 -0.000 0.000 0.355 468 H C -0.035 175.291 175.328 -0.002 0.000 1.263 468 H CA -0.415 55.631 56.048 -0.003 0.000 1.129 468 H CB 0.414 30.174 29.762 -0.004 0.000 1.861 468 H HN 0.992 nan 8.280 nan 0.000 0.546 469 H N 0.000 119.107 119.070 0.062 0.000 2.539 469 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 469 H CA 0.000 nan 56.048 nan 0.000 1.023 469 H CB 0.000 nan 29.762 nan 0.000 1.292 469 H HN 0.000 nan 8.280 nan 0.000 0.496