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 3moa_1_P DATA FIRST_RESID 659 DATA SEQUENCE ELLELDKWAS LW 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 659 E HA 0.000 nan 4.350 nan 0.000 0.291 659 E C 0.000 176.598 176.600 -0.004 0.000 1.382 659 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 659 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 660 L N 5.480 126.701 121.223 -0.004 0.000 2.437 660 L HA 0.331 4.674 4.340 0.005 0.000 0.243 660 L C -0.251 176.615 176.870 -0.007 0.000 1.346 660 L CA -0.102 54.735 54.840 -0.005 0.000 1.233 660 L CB -0.294 41.762 42.059 -0.005 0.000 1.436 660 L HN 0.469 nan 8.230 nan 0.000 0.416 661 L N 0.740 121.959 121.223 -0.007 0.000 2.357 661 L HA 0.292 4.635 4.340 0.005 0.000 0.273 661 L C 0.729 177.593 176.870 -0.011 0.000 1.080 661 L CA -0.319 54.516 54.840 -0.008 0.000 0.803 661 L CB 1.298 43.353 42.059 -0.007 0.000 1.174 661 L HN 0.330 nan 8.230 nan 0.000 0.443 662 E N 2.024 122.215 120.200 -0.015 0.000 2.331 662 E HA 0.296 4.649 4.350 0.005 0.000 0.272 662 E C -0.897 175.690 176.600 -0.022 0.000 1.036 662 E CA -0.556 55.832 56.400 -0.020 0.000 0.864 662 E CB 1.131 30.816 29.700 -0.026 0.000 1.035 662 E HN 0.386 nan 8.360 nan 0.000 0.408 663 L N 2.825 124.034 121.223 -0.024 0.000 2.395 663 L HA 0.113 4.456 4.340 0.005 0.000 0.269 663 L C 0.516 177.361 176.870 -0.043 0.000 1.133 663 L CA -0.311 54.515 54.840 -0.023 0.000 0.812 663 L CB 0.629 42.678 42.059 -0.016 0.000 1.125 663 L HN 0.612 nan 8.230 nan 0.000 0.452 664 D N 1.009 121.388 120.400 -0.035 0.000 2.378 664 D HA -0.051 4.592 4.640 0.005 0.000 0.238 664 D C 1.104 177.323 176.300 -0.136 0.000 1.180 664 D CA 0.096 54.059 54.000 -0.061 0.000 0.895 664 D CB 0.852 41.649 40.800 -0.005 0.000 1.192 664 D HN 0.412 nan 8.370 nan 0.000 0.438 665 K N 1.383 121.610 120.400 -0.288 0.000 2.107 665 K HA -0.194 4.129 4.320 0.005 0.000 0.211 665 K C 0.921 177.196 176.600 -0.540 0.000 1.049 665 K CA 1.703 57.637 56.287 -0.589 0.000 0.927 665 K CB -0.097 31.785 32.500 -1.030 0.000 0.714 665 K HN 0.649 nan 8.250 nan 0.000 0.452 666 W N -0.949 120.355 121.300 0.007 0.000 3.127 666 W HA 0.347 5.008 4.660 0.001 0.000 0.344 666 W C 1.640 178.163 176.519 0.007 0.000 1.151 666 W CA -0.197 57.155 57.345 0.011 0.000 1.765 666 W CB 0.336 29.802 29.460 0.009 0.000 1.085 666 W HN 0.039 nan 8.180 nan 0.000 0.596 667 A N 0.725 123.627 122.820 0.138 0.000 2.084 667 A HA -0.231 4.092 4.320 0.005 0.000 0.221 667 A C 2.005 179.637 177.584 0.080 0.000 1.161 667 A CA 2.188 54.276 52.037 0.085 0.000 0.653 667 A CB -0.679 18.343 19.000 0.036 0.000 0.802 667 A HN 0.213 nan 8.150 nan 0.000 0.457 668 S N -1.959 113.800 115.700 0.097 0.000 2.568 668 S HA 0.431 4.904 4.470 0.005 0.000 0.232 668 S C 0.085 174.767 174.600 0.137 0.000 0.975 668 S CA -0.440 57.816 58.200 0.094 0.000 0.949 668 S CB -0.359 62.881 63.200 0.067 0.000 0.829 668 S HN 0.271 nan 8.310 nan 0.000 0.479 669 L N 1.910 123.241 121.223 0.180 0.000 2.357 669 L HA 0.633 4.976 4.340 0.005 0.000 0.273 669 L C 0.001 176.992 176.870 0.203 0.000 1.080 669 L CA -0.824 54.143 54.840 0.212 0.000 0.803 669 L CB 0.769 42.981 42.059 0.254 0.000 1.174 669 L HN 0.533 nan 8.230 nan 0.000 0.443 670 W N 0.000 121.325 121.300 0.041 0.000 2.388 670 W HA 0.000 4.662 4.660 0.004 0.000 0.303 670 W CA 0.000 57.359 57.345 0.023 0.000 1.226 670 W CB 0.000 29.469 29.460 0.014 0.000 1.126 670 W HN 0.000 nan 8.180 nan 0.000 0.535