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 3h8k_1_B DATA FIRST_RESID 573 DATA SEQUENCE WSADERQRML VQRKDELLQQ ARKRFLNK 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 573 W HA 0.000 nan 4.660 nan 0.000 0.303 573 W C 0.000 176.519 176.519 -0.000 0.000 1.175 573 W CA 0.000 57.345 57.345 0.000 0.000 1.226 573 W CB 0.000 29.460 29.460 0.000 0.000 1.126 574 S N 0.236 116.088 115.700 0.254 0.000 2.693 574 S HA 0.696 5.170 4.470 0.007 0.000 0.276 574 S C 0.872 175.538 174.600 0.110 0.000 1.192 574 S CA 0.173 58.455 58.200 0.136 0.000 0.994 574 S CB 1.694 64.950 63.200 0.094 0.000 1.012 574 S HN 0.709 nan 8.310 nan 0.000 0.550 575 A N 0.496 123.356 122.820 0.067 0.000 1.902 575 A HA -0.088 4.237 4.320 0.007 0.000 0.217 575 A C 1.763 179.359 177.584 0.019 0.000 1.181 575 A CA 1.995 54.056 52.037 0.041 0.000 0.623 575 A CB -1.431 17.587 19.000 0.029 0.000 0.818 575 A HN 0.970 nan 8.150 nan 0.000 0.443 576 D N -0.564 119.849 120.400 0.021 0.000 2.123 576 D HA -0.164 4.480 4.640 0.007 0.000 0.196 576 D C 1.917 178.211 176.300 -0.011 0.000 0.992 576 D CA 1.699 55.702 54.000 0.006 0.000 0.833 576 D CB -0.131 40.676 40.800 0.013 0.000 0.954 576 D HN 0.624 nan 8.370 nan 0.000 0.455 577 E N -0.439 119.763 120.200 0.002 0.000 2.051 577 E HA -0.140 4.214 4.350 0.007 0.000 0.192 577 E C 2.401 178.915 176.600 -0.142 0.000 0.991 577 E CA 0.620 56.991 56.400 -0.048 0.000 0.799 577 E CB 0.047 29.761 29.700 0.022 0.000 0.748 577 E HN 0.246 nan 8.360 nan 0.000 0.449 578 R N 0.559 120.995 120.500 -0.106 0.000 2.081 578 R HA -0.173 4.172 4.340 0.007 0.000 0.235 578 R C 2.424 178.656 176.300 -0.113 0.000 1.131 578 R CA 1.472 57.486 56.100 -0.145 0.000 0.960 578 R CB -0.189 30.084 30.300 -0.045 0.000 0.856 578 R HN 0.255 nan 8.270 nan 0.000 0.436 579 Q N -0.159 119.601 119.800 -0.066 0.000 2.079 579 Q HA -0.110 4.234 4.340 0.007 0.000 0.200 579 Q C 2.174 178.135 176.000 -0.063 0.000 0.974 579 Q CA 1.250 57.021 55.803 -0.052 0.000 0.840 579 Q CB -0.019 28.701 28.738 -0.030 0.000 0.898 579 Q HN 0.277 nan 8.270 nan 0.000 0.430 580 R N 0.033 120.491 120.500 -0.070 0.000 2.075 580 R HA -0.046 4.298 4.340 0.007 0.000 0.232 580 R C 2.252 178.495 176.300 -0.095 0.000 1.126 580 R CA 1.285 57.343 56.100 -0.070 0.000 0.963 580 R CB -0.173 30.091 30.300 -0.061 0.000 0.858 580 R HN 0.312 nan 8.270 nan 0.000 0.435 581 M N 0.166 119.680 119.600 -0.144 0.000 2.159 581 M HA -0.178 4.307 4.480 0.007 0.000 0.263 581 M C 2.181 178.402 176.300 -0.132 0.000 1.063 581 M CA 1.272 56.467 55.300 -0.175 0.000 1.110 581 M CB -0.245 32.173 32.600 -0.303 0.000 1.374 581 M HN 0.116 nan 8.290 nan 0.000 0.411 582 L N -0.027 121.127 121.223 -0.115 0.000 1.994 582 L HA -0.138 4.207 4.340 0.007 0.000 0.208 582 L C 2.262 179.094 176.870 -0.062 0.000 1.071 582 L CA 1.573 56.364 54.840 -0.082 0.000 0.745 582 L CB -0.568 41.451 42.059 -0.067 0.000 0.892 582 L HN 0.008 nan 8.230 nan 0.000 0.431 583 V N -0.363 119.517 119.914 -0.056 0.000 2.392 583 V HA -0.368 3.756 4.120 0.007 0.000 0.249 583 V C 2.542 178.610 176.094 -0.044 0.000 1.059 583 V CA 2.103 64.376 62.300 -0.044 0.000 1.051 583 V CB -0.714 31.086 31.823 -0.038 0.000 0.658 583 V HN 0.675 nan 8.190 nan 0.000 0.455 584 Q N -0.112 119.656 119.800 -0.053 0.000 2.079 584 Q HA -0.195 4.150 4.340 0.007 0.000 0.200 584 Q C 2.478 178.450 176.000 -0.046 0.000 0.974 584 Q CA 1.520 57.293 55.803 -0.049 0.000 0.840 584 Q CB -0.092 28.611 28.738 -0.059 0.000 0.898 584 Q HN 0.527 nan 8.270 nan 0.000 0.430 585 R N 0.171 120.638 120.500 -0.055 0.000 2.096 585 R HA -0.114 4.230 4.340 0.007 0.000 0.235 585 R C 2.268 178.547 176.300 -0.035 0.000 1.127 585 R CA 1.578 57.650 56.100 -0.046 0.000 0.968 585 R CB -0.028 30.239 30.300 -0.054 0.000 0.861 585 R HN 0.251 nan 8.270 nan 0.000 0.440 586 K N 0.183 120.562 120.400 -0.035 0.000 2.062 586 K HA -0.099 4.225 4.320 0.007 0.000 0.205 586 K C 1.577 178.162 176.600 -0.025 0.000 1.051 586 K CA 1.278 57.547 56.287 -0.029 0.000 0.941 586 K CB 0.015 32.498 32.500 -0.029 0.000 0.719 586 K HN 0.095 nan 8.250 nan 0.000 0.440 587 D N 1.052 121.436 120.400 -0.026 0.000 2.144 587 D HA -0.134 4.510 4.640 0.007 0.000 0.200 587 D C 1.662 177.951 176.300 -0.019 0.000 0.978 587 D CA 1.196 55.183 54.000 -0.022 0.000 0.833 587 D CB 0.006 40.793 40.800 -0.022 0.000 0.961 587 D HN 0.303 nan 8.370 nan 0.000 0.470 588 E N -0.044 120.144 120.200 -0.020 0.000 2.158 588 E HA -0.088 4.266 4.350 0.007 0.000 0.191 588 E C 2.026 178.619 176.600 -0.012 0.000 0.982 588 E CA -0.006 56.385 56.400 -0.015 0.000 0.823 588 E CB 0.027 29.716 29.700 -0.018 0.000 0.766 588 E HN 0.074 nan 8.360 nan 0.000 0.468 589 L N 1.212 122.426 121.223 -0.015 0.000 2.012 589 L HA -0.183 4.161 4.340 0.007 0.000 0.210 589 L C 2.194 179.058 176.870 -0.010 0.000 1.073 589 L CA 1.432 56.265 54.840 -0.012 0.000 0.748 589 L CB -0.510 41.540 42.059 -0.015 0.000 0.891 589 L HN 0.153 nan 8.230 nan 0.000 0.431 590 L N -0.699 120.515 121.223 -0.015 0.000 2.046 590 L HA -0.214 4.131 4.340 0.007 0.000 0.208 590 L C 2.460 179.324 176.870 -0.010 0.000 1.077 590 L CA 1.756 56.585 54.840 -0.018 0.000 0.747 590 L CB -0.756 41.289 42.059 -0.024 0.000 0.896 590 L HN 0.437 nan 8.230 nan 0.000 0.432 591 Q N -1.211 118.586 119.800 -0.006 0.000 2.084 591 Q HA -0.207 4.138 4.340 0.007 0.000 0.202 591 Q C 2.167 178.174 176.000 0.011 0.000 0.978 591 Q CA 1.560 57.364 55.803 0.001 0.000 0.844 591 Q CB -0.096 28.641 28.738 -0.001 0.000 0.898 591 Q HN 0.562 nan 8.270 nan 0.000 0.426 592 Q N -0.332 119.474 119.800 0.009 0.000 2.123 592 Q HA -0.037 4.307 4.340 0.007 0.000 0.199 592 Q C 2.005 178.022 176.000 0.029 0.000 0.966 592 Q CA 1.244 57.057 55.803 0.017 0.000 0.845 592 Q CB -0.258 28.486 28.738 0.011 0.000 0.907 592 Q HN 0.353 nan 8.270 nan 0.000 0.439 593 A N 1.219 124.053 122.820 0.024 0.000 1.877 593 A HA -0.185 4.139 4.320 0.007 0.000 0.216 593 A C 2.196 179.822 177.584 0.071 0.000 1.186 593 A CA 1.258 53.317 52.037 0.038 0.000 0.620 593 A CB -0.451 18.554 19.000 0.009 0.000 0.822 593 A HN 0.208 nan 8.150 nan 0.000 0.443 594 R N -0.500 120.028 120.500 0.047 0.000 2.083 594 R HA -0.191 4.153 4.340 0.007 0.000 0.237 594 R C 2.409 178.785 176.300 0.127 0.000 1.137 594 R CA 1.932 58.079 56.100 0.079 0.000 0.951 594 R CB -0.293 30.029 30.300 0.038 0.000 0.851 594 R HN 0.648 nan 8.270 nan 0.000 0.434 595 K N 0.701 121.148 120.400 0.078 0.000 2.032 595 K HA -0.181 4.143 4.320 0.007 0.000 0.209 595 K C 2.088 178.730 176.600 0.070 0.000 1.048 595 K CA 1.549 57.874 56.287 0.064 0.000 0.927 595 K CB 0.014 32.537 32.500 0.037 0.000 0.712 595 K HN 0.075 nan 8.250 nan 0.000 0.441 596 R N -0.671 119.876 120.500 0.079 0.000 2.092 596 R HA -0.107 4.238 4.340 0.007 0.000 0.231 596 R C 2.255 178.611 176.300 0.093 0.000 1.119 596 R CA 1.457 57.598 56.100 0.069 0.000 0.970 596 R CB -0.349 29.989 30.300 0.063 0.000 0.864 596 R HN 0.254 nan 8.270 nan 0.000 0.440 597 F N 1.241 121.190 119.950 -0.003 0.000 2.146 597 F HA -0.096 4.434 4.527 0.006 0.000 0.298 597 F C 1.741 177.540 175.800 -0.002 0.000 1.096 597 F CA 1.353 59.351 58.000 -0.002 0.000 1.275 597 F CB -0.023 38.976 39.000 -0.003 0.000 1.008 597 F HN -0.116 nan 8.300 nan 0.000 0.480 598 L N 0.012 121.280 121.223 0.076 0.000 2.156 598 L HA -0.158 4.187 4.340 0.007 0.000 0.208 598 L C 1.902 178.729 176.870 -0.071 0.000 1.095 598 L CA 0.756 55.583 54.840 -0.021 0.000 0.770 598 L CB -0.759 41.347 42.059 0.078 0.000 0.914 598 L HN 0.126 nan 8.230 nan 0.000 0.439 599 N N 0.095 118.772 118.700 -0.039 0.000 2.331 599 N HA -0.093 4.652 4.740 0.007 0.000 0.180 599 N C 0.968 176.436 175.510 -0.071 0.000 1.019 599 N CA 0.715 53.741 53.050 -0.040 0.000 0.881 599 N CB -0.102 38.377 38.487 -0.014 0.000 0.972 599 N HN 0.187 nan 8.380 nan 0.000 0.435 600 K N 0.000 120.333 120.400 -0.111 0.000 2.780 600 K HA 0.000 4.324 4.320 0.007 0.000 0.191 600 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 600 K CB 0.000 32.416 32.500 -0.139 0.000 1.064 600 K HN 0.000 nan 8.250 nan 0.000 0.543