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 1fm6_1_E DATA FIRST_RESID 685 DATA SEQUENCE ERHKILHRLL QEGSPS 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 685 E HA 0.000 nan 4.350 nan 0.000 0.291 685 E C 0.000 176.473 176.600 -0.212 0.000 1.382 685 E CA 0.000 56.303 56.400 -0.162 0.000 0.976 685 E CB 0.000 29.624 29.700 -0.126 0.000 0.812 686 R N 0.813 121.263 120.500 -0.084 0.000 2.096 686 R HA -0.209 4.131 4.340 -0.000 0.000 0.161 686 R C -0.662 175.717 176.300 0.132 0.000 0.862 686 R CA 3.061 59.161 56.100 0.000 0.000 1.853 686 R CB -2.498 27.769 30.300 -0.055 0.000 0.810 686 R HN 0.594 nan 8.270 nan 0.000 0.653 687 H N -1.569 117.545 119.070 0.073 0.000 2.592 687 H HA -0.157 4.399 4.556 -0.000 0.000 0.323 687 H C 1.191 176.613 175.328 0.157 0.000 1.117 687 H CA 1.501 57.610 56.048 0.102 0.000 1.120 687 H CB -1.395 28.433 29.762 0.110 0.000 1.561 687 H HN 0.751 nan 8.280 nan 0.000 0.409 688 K N 0.889 121.370 120.400 0.135 0.000 2.097 688 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 688 K C 1.973 178.649 176.600 0.126 0.000 1.049 688 K CA 1.633 57.973 56.287 0.088 0.000 0.933 688 K CB -0.187 32.319 32.500 0.010 0.000 0.717 688 K HN 0.658 nan 8.250 nan 0.000 0.442 689 I N -0.125 120.511 120.570 0.110 0.000 2.439 689 I HA -0.097 4.073 4.170 -0.000 0.000 0.251 689 I C 2.281 178.457 176.117 0.098 0.000 1.139 689 I CA 0.637 61.989 61.300 0.088 0.000 1.438 689 I CB 0.168 38.206 38.000 0.063 0.000 1.085 689 I HN 0.304 nan 8.210 nan 0.000 0.427 690 L N -0.376 120.922 121.223 0.125 0.000 2.093 690 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 690 L C 2.565 179.463 176.870 0.047 0.000 1.085 690 L CA 1.063 55.943 54.840 0.065 0.000 0.755 690 L CB -0.943 41.137 42.059 0.035 0.000 0.904 690 L HN 0.355 nan 8.230 nan 0.000 0.435 691 H N -0.134 118.958 119.070 0.037 0.000 2.290 691 H HA -0.223 4.332 4.556 -0.000 0.000 0.298 691 H C 2.392 177.731 175.328 0.017 0.000 1.087 691 H CA 2.038 58.100 56.048 0.025 0.000 1.291 691 H CB -0.026 29.755 29.762 0.032 0.000 1.369 691 H HN 0.248 nan 8.280 nan 0.000 0.492 692 R N 1.020 121.614 120.500 0.155 0.000 2.112 692 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 692 R C 2.539 178.869 176.300 0.051 0.000 1.137 692 R CA 1.764 57.914 56.100 0.084 0.000 0.944 692 R CB -0.490 29.847 30.300 0.062 0.000 0.857 692 R HN 0.244 nan 8.270 nan 0.000 0.435 693 L N 0.672 121.919 121.223 0.039 0.000 2.042 693 L HA -0.219 4.120 4.340 -0.000 0.000 0.210 693 L C 2.654 179.527 176.870 0.005 0.000 1.076 693 L CA 1.233 56.084 54.840 0.018 0.000 0.749 693 L CB -0.455 41.611 42.059 0.012 0.000 0.893 693 L HN 0.300 nan 8.230 nan 0.000 0.432 694 L N -1.027 120.191 121.223 -0.007 0.000 2.046 694 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 694 L C 2.877 179.743 176.870 -0.007 0.000 1.077 694 L CA 1.247 56.070 54.840 -0.027 0.000 0.747 694 L CB -0.390 41.622 42.059 -0.077 0.000 0.896 694 L HN 0.345 nan 8.230 nan 0.000 0.432 695 Q N -0.329 119.480 119.800 0.016 0.000 2.008 695 Q HA -0.162 4.178 4.340 -0.000 0.000 0.196 695 Q C 1.952 177.964 176.000 0.020 0.000 0.973 695 Q CA 1.603 57.422 55.803 0.026 0.000 0.826 695 Q CB 0.114 28.884 28.738 0.054 0.000 0.894 695 Q HN 0.598 nan 8.270 nan 0.000 0.439 696 E N -0.955 119.258 120.200 0.022 0.000 2.340 696 E HA 0.237 4.587 4.350 -0.000 0.000 0.198 696 E C 0.698 177.305 176.600 0.012 0.000 0.961 696 E CA 0.376 56.786 56.400 0.016 0.000 0.905 696 E CB 0.842 30.554 29.700 0.019 0.000 0.884 696 E HN 0.348 nan 8.360 nan 0.000 0.491 697 G N 0.981 109.788 108.800 0.012 0.000 2.526 697 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.250 697 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.250 697 G C -0.558 174.348 174.900 0.009 0.000 1.289 697 G CA -0.443 44.662 45.100 0.008 0.000 0.947 697 G HN 0.105 nan 8.290 nan 0.000 0.517 698 S N 1.914 117.618 115.700 0.007 0.000 2.480 698 S HA 0.695 5.165 4.470 -0.000 0.000 0.286 698 S C -1.522 173.082 174.600 0.007 0.000 1.180 698 S CA -0.524 57.680 58.200 0.007 0.000 1.075 698 S CB 1.408 64.612 63.200 0.006 0.000 0.996 698 S HN 0.735 nan 8.310 nan 0.000 0.487 699 P HA 0.420 nan 4.420 nan 0.000 0.293 699 P C -0.109 177.194 177.300 0.005 0.000 1.304 699 P CA -0.764 62.340 63.100 0.006 0.000 0.767 699 P CB 0.385 32.090 31.700 0.007 0.000 1.247 700 S N 0.000 115.703 115.700 0.005 0.000 2.498 700 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 700 S CA 0.000 58.202 58.200 0.004 0.000 1.107 700 S CB 0.000 63.202 63.200 0.003 0.000 0.593 700 S HN 0.000 nan 8.310 nan 0.000 0.517