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 1k74_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 0.000 176.493 176.600 -0.178 0.000 1.382 685 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 685 E CB 0.000 29.768 29.700 0.114 0.000 0.812 686 R N 1.092 121.622 120.500 0.050 0.000 1.238 686 R HA -0.251 4.089 4.340 0.000 0.000 0.031 686 R C -0.708 175.763 176.300 0.285 0.000 0.958 686 R CA 3.449 59.608 56.100 0.098 0.000 1.983 686 R CB -2.444 27.852 30.300 -0.007 0.000 0.178 686 R HN 0.652 nan 8.270 nan 0.000 0.730 687 H N -1.796 117.346 119.070 0.120 0.000 2.765 687 H HA -0.113 4.443 4.556 0.000 0.000 0.332 687 H C 1.167 176.631 175.328 0.227 0.000 1.180 687 H CA 1.701 57.834 56.048 0.141 0.000 1.142 687 H CB -1.576 28.251 29.762 0.108 0.000 1.576 687 H HN 0.781 nan 8.280 nan 0.000 0.420 688 K N 1.148 121.657 120.400 0.182 0.000 1.991 688 K HA -0.102 4.218 4.320 0.000 0.000 0.212 688 K C 2.042 178.730 176.600 0.148 0.000 1.049 688 K CA 1.787 58.156 56.287 0.136 0.000 0.932 688 K CB -0.522 32.008 32.500 0.051 0.000 0.717 688 K HN 0.665 nan 8.250 nan 0.000 0.441 689 I N -0.054 120.579 120.570 0.106 0.000 2.315 689 I HA -0.165 4.006 4.170 0.000 0.000 0.248 689 I C 2.421 178.588 176.117 0.083 0.000 1.117 689 I CA 1.016 62.364 61.300 0.080 0.000 1.404 689 I CB 0.042 38.073 38.000 0.052 0.000 1.071 689 I HN 0.366 nan 8.210 nan 0.000 0.419 690 L N 0.188 121.466 121.223 0.092 0.000 2.012 690 L HA -0.283 4.057 4.340 0.000 0.000 0.210 690 L C 2.696 179.563 176.870 -0.005 0.000 1.073 690 L CA 1.356 56.211 54.840 0.024 0.000 0.748 690 L CB -1.136 40.918 42.059 -0.009 0.000 0.891 690 L HN 0.378 nan 8.230 nan 0.000 0.431 691 H N -0.445 118.649 119.070 0.040 0.000 2.319 691 H HA -0.203 4.353 4.556 0.000 0.000 0.299 691 H C 2.433 177.772 175.328 0.018 0.000 1.092 691 H CA 1.809 57.872 56.048 0.026 0.000 1.302 691 H CB -0.042 29.741 29.762 0.034 0.000 1.373 691 H HN 0.269 nan 8.280 nan 0.000 0.497 692 R N 0.768 121.357 120.500 0.147 0.000 2.080 692 R HA -0.120 4.220 4.340 0.000 0.000 0.236 692 R C 2.607 178.937 176.300 0.049 0.000 1.137 692 R CA 1.137 57.286 56.100 0.081 0.000 0.943 692 R CB -0.266 30.072 30.300 0.063 0.000 0.846 692 R HN 0.210 nan 8.270 nan 0.000 0.431 693 L N 0.700 121.945 121.223 0.037 0.000 2.012 693 L HA -0.245 4.095 4.340 0.000 0.000 0.210 693 L C 2.572 179.447 176.870 0.009 0.000 1.073 693 L CA 1.344 56.194 54.840 0.017 0.000 0.748 693 L CB -0.484 41.580 42.059 0.009 0.000 0.891 693 L HN 0.293 nan 8.230 nan 0.000 0.431 694 L N -1.016 120.207 121.223 -0.000 0.000 2.083 694 L HA -0.219 4.121 4.340 0.000 0.000 0.209 694 L C 2.905 179.781 176.870 0.010 0.000 1.083 694 L CA 1.078 55.912 54.840 -0.010 0.000 0.752 694 L CB -0.432 41.603 42.059 -0.041 0.000 0.899 694 L HN 0.369 nan 8.230 nan 0.000 0.433 695 Q N -0.200 119.618 119.800 0.031 0.000 2.016 695 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 695 Q C 1.804 177.818 176.000 0.023 0.000 0.978 695 Q CA 1.767 57.591 55.803 0.036 0.000 0.833 695 Q CB 0.155 28.925 28.738 0.053 0.000 0.895 695 Q HN 0.638 nan 8.270 nan 0.000 0.427 696 E N -1.881 118.332 120.200 0.022 0.000 2.592 696 E HA 0.347 4.697 4.350 0.000 0.000 0.184 696 E C 0.851 177.458 176.600 0.012 0.000 1.056 696 E CA 0.448 56.857 56.400 0.016 0.000 1.151 696 E CB 0.791 30.502 29.700 0.017 0.000 1.435 696 E HN 0.295 nan 8.360 nan 0.000 0.496 697 G N 0.827 109.635 108.800 0.013 0.000 2.350 697 G HA2 0.057 4.017 3.960 0.000 0.000 0.085 697 G HA3 0.057 4.017 3.960 0.000 0.000 0.085 697 G C -1.223 173.683 174.900 0.010 0.000 1.159 697 G CA -0.166 44.939 45.100 0.009 0.000 1.146 697 G HN 0.492 nan 8.290 nan 0.000 0.449 698 S N 0.706 116.410 115.700 0.008 0.000 2.536 698 S HA 0.777 5.247 4.470 0.000 0.000 0.271 698 S C -2.428 172.176 174.600 0.007 0.000 1.134 698 S CA -0.576 57.629 58.200 0.008 0.000 0.897 698 S CB 1.533 64.737 63.200 0.007 0.000 1.094 698 S HN 0.693 nan 8.310 nan 0.000 0.473 699 P HA 0.321 nan 4.420 nan 0.000 0.281 699 P C 0.152 177.455 177.300 0.005 0.000 1.274 699 P CA -0.567 62.537 63.100 0.006 0.000 0.794 699 P CB 0.102 31.805 31.700 0.006 0.000 1.201 700 S N 0.000 115.702 115.700 0.004 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 0.003 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