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 3im4_1_C DATA FIRST_RESID 628 DATA SEQUENCE DEAQEELAWK IAKMIVSDVM QQAQYDQ 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 628 D HA 0.000 nan 4.640 nan 0.000 0.175 628 D C 0.000 176.314 176.300 0.023 0.000 2.045 628 D CA 0.000 54.008 54.000 0.013 0.000 0.868 628 D CB 0.000 40.807 40.800 0.012 0.000 0.688 629 E N 0.519 120.737 120.200 0.029 0.000 2.150 629 E HA 0.187 4.518 4.350 -0.032 0.000 0.193 629 E C 2.596 179.225 176.600 0.049 0.000 0.985 629 E CA 1.115 57.542 56.400 0.044 0.000 0.814 629 E CB 0.024 29.748 29.700 0.041 0.000 0.752 629 E HN 0.617 nan 8.360 nan 0.000 0.466 630 A N 1.240 124.081 122.820 0.035 0.000 1.883 630 A HA -0.332 3.969 4.320 -0.032 0.000 0.217 630 A C 2.396 180.001 177.584 0.034 0.000 1.186 630 A CA 2.525 54.582 52.037 0.033 0.000 0.624 630 A CB -1.303 17.710 19.000 0.022 0.000 0.822 630 A HN 0.350 nan 8.150 nan 0.000 0.444 631 Q N -0.402 119.411 119.800 0.023 0.000 2.002 631 Q HA -0.257 4.064 4.340 -0.032 0.000 0.204 631 Q C 2.038 178.044 176.000 0.011 0.000 0.988 631 Q CA 2.275 58.084 55.803 0.010 0.000 0.843 631 Q CB -0.947 27.789 28.738 -0.003 0.000 0.908 631 Q HN 0.889 nan 8.270 nan 0.000 0.420 632 E N 0.005 120.219 120.200 0.024 0.000 2.118 632 E HA -0.252 4.079 4.350 -0.032 0.000 0.195 632 E C 2.163 178.845 176.600 0.137 0.000 0.992 632 E CA 1.326 57.744 56.400 0.030 0.000 0.804 632 E CB -0.072 29.673 29.700 0.075 0.000 0.741 632 E HN 0.778 nan 8.360 nan 0.000 0.458 633 E N 0.571 120.869 120.200 0.163 0.000 2.085 633 E HA -0.231 4.099 4.350 -0.032 0.000 0.194 633 E C 2.223 178.920 176.600 0.162 0.000 0.994 633 E CA 1.188 57.705 56.400 0.195 0.000 0.801 633 E CB -0.168 29.600 29.700 0.113 0.000 0.743 633 E HN 0.341 nan 8.360 nan 0.000 0.453 634 L N 0.988 122.264 121.223 0.088 0.000 2.109 634 L HA 0.043 4.364 4.340 -0.032 0.000 0.207 634 L C 2.391 179.286 176.870 0.041 0.000 1.086 634 L CA 2.039 56.914 54.840 0.058 0.000 0.760 634 L CB -0.689 41.387 42.059 0.029 0.000 0.910 634 L HN 0.172 nan 8.230 nan 0.000 0.437 635 A N -1.016 121.799 122.820 -0.009 0.000 1.933 635 A HA -0.236 4.065 4.320 -0.032 0.000 0.218 635 A C 2.102 179.628 177.584 -0.097 0.000 1.175 635 A CA 1.805 53.782 52.037 -0.101 0.000 0.628 635 A CB -1.332 17.542 19.000 -0.209 0.000 0.814 635 A HN 0.674 nan 8.150 nan 0.000 0.444 636 W N 0.142 121.442 121.300 -0.000 0.000 2.355 636 W HA -0.148 4.512 4.660 -0.000 0.000 0.309 636 W C 2.471 178.990 176.519 -0.000 0.000 1.206 636 W CA 1.581 58.926 57.345 -0.000 0.000 1.284 636 W CB 0.039 29.499 29.460 -0.000 0.000 1.145 636 W HN 0.255 nan 8.180 nan 0.000 0.502 637 K N 0.835 121.383 120.400 0.246 0.000 2.009 637 K HA -0.234 4.067 4.320 -0.032 0.000 0.210 637 K C 1.718 178.379 176.600 0.100 0.000 1.049 637 K CA 2.096 58.469 56.287 0.142 0.000 0.929 637 K CB -0.737 31.820 32.500 0.095 0.000 0.714 637 K HN 0.193 nan 8.250 nan 0.000 0.440 638 I N 1.091 121.700 120.570 0.066 0.000 2.208 638 I HA -0.279 3.872 4.170 -0.032 0.000 0.245 638 I C 2.564 178.701 176.117 0.034 0.000 1.097 638 I CA 1.278 62.598 61.300 0.033 0.000 1.363 638 I CB -0.371 37.633 38.000 0.005 0.000 1.051 638 I HN 0.267 nan 8.210 nan 0.000 0.413 639 A N 0.817 123.659 122.820 0.036 0.000 1.902 639 A HA -0.218 4.083 4.320 -0.032 0.000 0.217 639 A C 2.308 179.947 177.584 0.092 0.000 1.181 639 A CA 1.606 53.664 52.037 0.035 0.000 0.623 639 A CB -0.439 18.549 19.000 -0.021 0.000 0.818 639 A HN 0.336 nan 8.150 nan 0.000 0.443 640 K N -0.828 119.659 120.400 0.145 0.000 2.147 640 K HA -0.051 4.249 4.320 -0.032 0.000 0.205 640 K C 2.059 178.701 176.600 0.071 0.000 1.049 640 K CA 1.439 57.798 56.287 0.121 0.000 0.936 640 K CB -0.278 32.297 32.500 0.125 0.000 0.722 640 K HN 0.515 nan 8.250 nan 0.000 0.446 641 M N 0.494 120.130 119.600 0.059 0.000 2.086 641 M HA -0.163 4.298 4.480 -0.032 0.000 0.261 641 M C 2.222 178.540 176.300 0.030 0.000 1.067 641 M CA 1.681 57.004 55.300 0.038 0.000 1.116 641 M CB -0.450 32.169 32.600 0.032 0.000 1.348 641 M HN 0.116 nan 8.290 nan 0.000 0.407 642 I N -0.458 120.129 120.570 0.028 0.000 2.226 642 I HA -0.249 3.901 4.170 -0.032 0.000 0.245 642 I C 2.346 178.478 176.117 0.024 0.000 1.100 642 I CA 1.005 62.316 61.300 0.020 0.000 1.374 642 I CB -0.500 37.507 38.000 0.011 0.000 1.057 642 I HN 0.074 nan 8.210 nan 0.000 0.413 643 V N -0.067 119.868 119.914 0.036 0.000 2.407 643 V HA -0.274 3.827 4.120 -0.032 0.000 0.248 643 V C 2.578 178.690 176.094 0.029 0.000 1.055 643 V CA 1.980 64.302 62.300 0.037 0.000 1.049 643 V CB -0.420 31.435 31.823 0.054 0.000 0.662 643 V HN 0.367 nan 8.190 nan 0.000 0.455 644 S N 0.034 115.751 115.700 0.029 0.000 2.351 644 S HA -0.226 4.224 4.470 -0.032 0.000 0.220 644 S C 1.743 176.353 174.600 0.017 0.000 1.035 644 S CA 1.854 60.067 58.200 0.022 0.000 1.031 644 S CB -0.448 62.765 63.200 0.022 0.000 0.928 644 S HN 0.683 nan 8.310 nan 0.000 0.433 645 D N 0.795 121.205 120.400 0.016 0.000 2.182 645 D HA -0.072 4.549 4.640 -0.032 0.000 0.201 645 D C 1.948 178.254 176.300 0.011 0.000 0.986 645 D CA 0.650 54.657 54.000 0.012 0.000 0.847 645 D CB -0.573 40.233 40.800 0.011 0.000 0.942 645 D HN 0.248 nan 8.370 nan 0.000 0.467 646 V N 1.007 120.929 119.914 0.013 0.000 2.307 646 V HA -0.222 3.879 4.120 -0.032 0.000 0.245 646 V C 2.415 178.516 176.094 0.011 0.000 1.045 646 V CA 1.171 63.478 62.300 0.011 0.000 1.024 646 V CB -0.297 31.534 31.823 0.013 0.000 0.651 646 V HN 0.147 nan 8.190 nan 0.000 0.449 647 M N 0.039 119.647 119.600 0.013 0.000 2.108 647 M HA -0.198 4.263 4.480 -0.032 0.000 0.261 647 M C 2.527 178.832 176.300 0.009 0.000 1.066 647 M CA 2.349 57.656 55.300 0.011 0.000 1.107 647 M CB -1.687 30.920 32.600 0.013 0.000 1.356 647 M HN 0.600 nan 8.290 nan 0.000 0.406 648 Q N 0.056 119.861 119.800 0.009 0.000 2.020 648 Q HA -0.231 4.090 4.340 -0.032 0.000 0.202 648 Q C 1.966 177.970 176.000 0.006 0.000 0.982 648 Q CA 2.184 57.991 55.803 0.007 0.000 0.838 648 Q CB -1.281 27.462 28.738 0.008 0.000 0.899 648 Q HN 0.611 nan 8.270 nan 0.000 0.423 649 Q N -0.360 119.444 119.800 0.006 0.000 2.368 649 Q HA 0.087 4.408 4.340 -0.032 0.000 0.210 649 Q C 1.858 177.861 176.000 0.005 0.000 0.982 649 Q CA 1.668 57.474 55.803 0.005 0.000 0.884 649 Q CB -0.431 28.310 28.738 0.005 0.000 0.933 649 Q HN 0.719 nan 8.270 nan 0.000 0.460 650 A N -1.141 121.682 122.820 0.006 0.000 2.178 650 A HA 0.130 4.431 4.320 -0.032 0.000 0.211 650 A C 1.993 179.580 177.584 0.005 0.000 1.157 650 A CA 1.005 53.045 52.037 0.006 0.000 0.780 650 A CB -0.497 18.507 19.000 0.007 0.000 0.828 650 A HN 0.498 nan 8.150 nan 0.000 0.476 651 Q N -2.220 117.583 119.800 0.005 0.000 2.250 651 Q HA 0.037 4.358 4.340 -0.032 0.000 0.200 651 Q C 2.216 178.218 176.000 0.004 0.000 0.941 651 Q CA 1.344 57.150 55.803 0.004 0.000 0.872 651 Q CB -1.483 27.258 28.738 0.005 0.000 0.965 651 Q HN 1.250 nan 8.270 nan 0.000 0.480 652 Y N 0.885 121.187 120.300 0.004 0.000 2.439 652 Y HA -0.037 4.493 4.550 -0.032 0.000 0.292 652 Y C 1.802 177.704 175.900 0.003 0.000 1.130 652 Y CA 1.453 59.555 58.100 0.003 0.000 1.254 652 Y CB -0.011 38.450 38.460 0.003 0.000 1.000 652 Y HN 0.524 nan 8.280 nan 0.000 0.554 653 D N -1.489 118.913 120.400 0.003 0.000 2.324 653 D HA 0.425 5.046 4.640 -0.032 0.000 0.212 653 D C 1.233 177.534 176.300 0.003 0.000 0.984 653 D CA 1.545 55.546 54.000 0.003 0.000 0.885 653 D CB 0.505 41.307 40.800 0.003 0.000 0.996 653 D HN 0.730 nan 8.370 nan 0.000 0.505 654 Q N 0.000 119.802 119.800 0.003 0.000 2.315 654 Q HA 0.000 4.321 4.340 -0.032 0.000 0.214 654 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 654 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 654 Q HN 0.000 nan 8.270 nan 0.000 0.481