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 1t01_1_B DATA FIRST_RESID 605 DATA SEQUENCE GRPLLQAAKG LAGAVSELLR SAQP 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 605 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 605 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 605 G C 0.000 174.900 174.900 -0.000 0.000 0.946 605 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 606 R N 0.747 121.247 120.500 -0.000 0.000 2.297 606 R HA 0.208 4.548 4.340 -0.000 0.000 0.197 606 R C -0.438 175.862 176.300 -0.000 0.000 0.943 606 R CA 0.473 56.573 56.100 -0.000 0.000 1.038 606 R CB -0.564 29.736 30.300 -0.000 0.000 0.957 606 R HN 0.239 8.509 8.270 -0.000 0.000 0.484 607 P HA -0.176 4.244 4.420 -0.000 0.000 0.218 607 P C 1.420 178.720 177.300 -0.000 0.000 1.149 607 P CA 0.794 63.894 63.100 -0.000 0.000 0.817 607 P CB 0.118 31.818 31.700 -0.000 0.000 0.785 608 L N -0.489 120.734 121.223 -0.000 0.000 2.056 608 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 608 L C 2.577 179.447 176.870 -0.000 0.000 1.078 608 L CA 1.527 56.367 54.840 -0.000 0.000 0.749 608 L CB -1.272 40.786 42.059 -0.000 0.000 0.901 608 L HN -0.198 8.032 8.230 -0.000 0.000 0.433 609 L N -1.148 120.075 121.223 -0.000 0.000 2.083 609 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 609 L C 2.588 179.458 176.870 -0.000 0.000 1.083 609 L CA 1.314 56.154 54.840 -0.000 0.000 0.752 609 L CB -0.587 41.471 42.059 -0.000 0.000 0.899 609 L HN 0.384 8.614 8.230 -0.000 0.000 0.433 610 Q N -0.370 119.430 119.800 -0.000 0.000 2.123 610 Q HA -0.126 4.214 4.340 -0.000 0.000 0.199 610 Q C 2.450 178.450 176.000 -0.000 0.000 0.966 610 Q CA 1.318 57.121 55.803 -0.000 0.000 0.845 610 Q CB -0.148 28.590 28.738 -0.000 0.000 0.907 610 Q HN 0.549 8.819 8.270 -0.000 0.000 0.439 611 A N 1.054 123.874 122.820 -0.000 0.000 1.898 611 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 611 A C 2.264 179.848 177.584 -0.000 0.000 1.181 611 A CA 1.534 53.571 52.037 -0.000 0.000 0.620 611 A CB -0.660 18.340 19.000 -0.000 0.000 0.819 611 A HN 0.388 8.538 8.150 -0.000 0.000 0.442 612 A N -0.546 122.274 122.820 -0.000 0.000 1.898 612 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 612 A C 2.156 179.740 177.584 -0.000 0.000 1.181 612 A CA 1.867 53.904 52.037 -0.000 0.000 0.620 612 A CB -0.383 18.617 19.000 -0.000 0.000 0.819 612 A HN 0.304 8.454 8.150 -0.000 0.000 0.442 613 K N -0.110 120.290 120.400 -0.000 0.000 2.097 613 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 613 K C 2.050 178.650 176.600 -0.000 0.000 1.049 613 K CA 1.462 57.749 56.287 -0.000 0.000 0.933 613 K CB -0.888 31.612 32.500 -0.000 0.000 0.717 613 K HN 0.426 8.676 8.250 -0.000 0.000 0.442 614 G N 1.381 110.181 108.800 -0.000 0.000 2.418 614 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 614 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 614 G C 1.527 176.427 174.900 -0.000 0.000 1.158 614 G CA 0.752 45.852 45.100 -0.000 0.000 0.771 614 G HN 0.326 8.616 8.290 -0.000 0.000 0.545 615 L N 1.394 122.617 121.223 -0.000 0.000 2.056 615 L HA 0.215 4.555 4.340 -0.000 0.000 0.207 615 L C 3.042 179.912 176.870 -0.000 0.000 1.078 615 L CA 2.040 56.880 54.840 -0.000 0.000 0.749 615 L CB -0.811 41.248 42.059 -0.000 0.000 0.901 615 L HN 0.232 8.462 8.230 -0.000 0.000 0.433 616 A N -0.348 122.472 122.820 -0.000 0.000 1.883 616 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 616 A C 2.360 179.944 177.584 -0.000 0.000 1.186 616 A CA 1.775 53.812 52.037 -0.000 0.000 0.624 616 A CB -1.668 17.332 19.000 -0.000 0.000 0.822 616 A HN 0.533 8.683 8.150 -0.000 0.000 0.444 617 G N -0.658 108.142 108.800 -0.000 0.000 2.418 617 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.217 617 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.217 617 G C 1.759 176.659 174.900 -0.000 0.000 1.158 617 G CA 1.550 46.650 45.100 -0.000 0.000 0.771 617 G HN 0.850 9.140 8.290 -0.000 0.000 0.545 618 A N 0.046 122.866 122.820 -0.000 0.000 1.902 618 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 618 A C 2.602 180.186 177.584 -0.000 0.000 1.181 618 A CA 1.874 53.911 52.037 -0.000 0.000 0.623 618 A CB -0.582 18.418 19.000 -0.000 0.000 0.818 618 A HN 0.270 8.420 8.150 -0.000 0.000 0.443 619 V N -0.257 119.657 119.914 -0.000 0.000 2.358 619 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 619 V C 2.762 178.856 176.094 -0.000 0.000 1.047 619 V CA 2.194 64.494 62.300 -0.000 0.000 1.035 619 V CB -0.778 31.045 31.823 -0.000 0.000 0.658 619 V HN 0.553 8.743 8.190 -0.000 0.000 0.452 620 S N -0.296 115.404 115.700 -0.000 0.000 2.370 620 S HA -0.261 4.209 4.470 -0.000 0.000 0.226 620 S C 2.038 176.638 174.600 -0.000 0.000 1.033 620 S CA 1.831 60.031 58.200 -0.000 0.000 1.011 620 S CB -0.298 62.902 63.200 -0.000 0.000 0.852 620 S HN 0.649 8.959 8.310 -0.000 0.000 0.457 621 E N 1.178 121.378 120.200 -0.000 0.000 2.110 621 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 621 E C 1.891 178.491 176.600 -0.000 0.000 0.988 621 E CA 0.613 57.013 56.400 -0.000 0.000 0.804 621 E CB -0.417 29.283 29.700 -0.000 0.000 0.745 621 E HN 0.355 8.715 8.360 -0.000 0.000 0.458 622 L N -0.218 121.005 121.223 -0.000 0.000 2.017 622 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 622 L C 1.924 178.794 176.870 -0.000 0.000 1.073 622 L CA 1.540 56.380 54.840 -0.000 0.000 0.745 622 L CB -0.753 41.306 42.059 -0.000 0.000 0.894 622 L HN 0.210 8.440 8.230 -0.000 0.000 0.432 623 L N -0.158 121.065 121.223 -0.000 0.000 2.079 623 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 623 L C 2.790 179.660 176.870 -0.000 0.000 1.081 623 L CA 1.919 56.759 54.840 -0.000 0.000 0.752 623 L CB -1.052 41.008 42.059 -0.000 0.000 0.896 623 L HN 0.391 8.621 8.230 -0.000 0.000 0.433 624 R N -1.178 119.322 120.500 -0.000 0.000 2.092 624 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 624 R C 2.214 178.514 176.300 -0.000 0.000 1.119 624 R CA 1.433 57.533 56.100 -0.000 0.000 0.970 624 R CB -0.036 30.264 30.300 -0.000 0.000 0.864 624 R HN 0.249 8.519 8.270 -0.000 0.000 0.440 625 S N 0.114 115.814 115.700 -0.000 0.000 2.428 625 S HA 0.013 4.483 4.470 -0.000 0.000 0.230 625 S C 1.757 176.357 174.600 -0.000 0.000 1.014 625 S CA 0.780 58.980 58.200 -0.000 0.000 0.957 625 S CB 0.213 63.413 63.200 -0.000 0.000 0.784 625 S HN 0.534 8.844 8.310 -0.000 0.000 0.499 626 A N 0.976 123.796 122.820 -0.000 0.000 2.119 626 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 626 A C 0.996 178.580 177.584 -0.000 0.000 1.153 626 A CA 0.347 52.384 52.037 -0.000 0.000 0.692 626 A CB -0.274 18.726 19.000 -0.000 0.000 0.799 626 A HN 0.500 8.650 8.150 -0.000 0.000 0.458 627 Q N 1.283 121.083 119.800 -0.000 0.000 2.244 627 Q HA 0.263 4.603 4.340 -0.000 0.000 0.276 627 Q C -1.884 174.116 176.000 -0.000 0.000 1.122 627 Q CA -0.895 54.908 55.803 -0.000 0.000 0.920 627 Q CB 0.460 29.198 28.738 -0.000 0.000 1.186 627 Q HN 0.543 8.813 8.270 -0.000 0.000 0.393 628 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 628 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 628 P CB 0.000 31.700 31.700 -0.000 0.000 0.726