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 3mob_1_P DATA FIRST_RESID 660 DATA SEQUENCE LLELDKWASL W 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 660 L HA 0.000 nan 4.340 nan 0.000 0.249 660 L C 0.000 176.866 176.870 -0.007 0.000 1.165 660 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 660 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 661 L N 2.394 123.613 121.223 -0.007 0.000 2.456 661 L HA 0.220 4.563 4.340 0.005 0.000 0.272 661 L C 0.943 177.806 176.870 -0.011 0.000 1.189 661 L CA 0.201 55.036 54.840 -0.008 0.000 0.846 661 L CB 0.592 42.647 42.059 -0.007 0.000 1.111 661 L HN 0.589 nan 8.230 nan 0.000 0.475 662 E N 2.549 122.740 120.200 -0.015 0.000 2.360 662 E HA 0.203 4.556 4.350 0.005 0.000 0.269 662 E C -0.683 175.904 176.600 -0.021 0.000 1.022 662 E CA -0.510 55.878 56.400 -0.020 0.000 0.887 662 E CB 0.818 30.503 29.700 -0.026 0.000 0.990 662 E HN 0.409 nan 8.360 nan 0.000 0.426 663 L N 3.212 124.420 121.223 -0.024 0.000 2.436 663 L HA 0.121 4.463 4.340 0.005 0.000 0.265 663 L C 0.614 177.460 176.870 -0.040 0.000 1.168 663 L CA -0.324 54.502 54.840 -0.023 0.000 0.815 663 L CB 0.736 42.785 42.059 -0.017 0.000 1.109 663 L HN 0.729 nan 8.230 nan 0.000 0.462 664 D N 0.649 121.031 120.400 -0.030 0.000 2.369 664 D HA -0.038 4.605 4.640 0.005 0.000 0.241 664 D C 0.975 177.201 176.300 -0.125 0.000 1.271 664 D CA 0.066 54.035 54.000 -0.051 0.000 0.942 664 D CB 0.812 41.616 40.800 0.007 0.000 1.129 664 D HN 0.374 nan 8.370 nan 0.000 0.476 665 K N 0.469 120.706 120.400 -0.271 0.000 2.097 665 K HA -0.095 4.228 4.320 0.005 0.000 0.206 665 K C 0.759 177.011 176.600 -0.580 0.000 1.049 665 K CA 1.083 57.024 56.287 -0.576 0.000 0.933 665 K CB -0.026 31.885 32.500 -0.981 0.000 0.717 665 K HN 0.590 nan 8.250 nan 0.000 0.442 666 W N -0.590 120.714 121.300 0.006 0.000 2.966 666 W HA 0.364 5.025 4.660 0.001 0.000 0.406 666 W C 1.315 177.838 176.519 0.006 0.000 1.027 666 W CA -0.341 57.010 57.345 0.010 0.000 1.930 666 W CB 0.330 29.795 29.460 0.008 0.000 1.144 666 W HN 0.003 nan 8.180 nan 0.000 0.626 667 A N -0.064 122.834 122.820 0.130 0.000 2.125 667 A HA -0.098 4.225 4.320 0.005 0.000 0.219 667 A C 1.785 179.418 177.584 0.081 0.000 1.156 667 A CA 1.506 53.595 52.037 0.086 0.000 0.671 667 A CB -0.293 18.729 19.000 0.037 0.000 0.794 667 A HN 0.104 nan 8.150 nan 0.000 0.459 668 S N -1.117 114.641 115.700 0.097 0.000 2.601 668 S HA 0.394 4.867 4.470 0.005 0.000 0.244 668 S C -0.285 174.396 174.600 0.135 0.000 1.001 668 S CA -0.413 57.842 58.200 0.092 0.000 0.984 668 S CB -0.238 63.000 63.200 0.063 0.000 0.842 668 S HN 0.426 nan 8.310 nan 0.000 0.474 669 L N 0.531 121.858 121.223 0.174 0.000 2.334 669 L HA 0.715 5.057 4.340 0.005 0.000 0.273 669 L C -0.407 176.583 176.870 0.200 0.000 1.013 669 L CA -0.776 54.191 54.840 0.212 0.000 0.816 669 L CB 0.874 43.093 42.059 0.267 0.000 1.278 669 L HN 0.385 nan 8.230 nan 0.000 0.431 670 W N 0.000 121.327 121.300 0.045 0.000 0.000 670 W HA 0.000 4.662 4.660 0.004 0.000 0.000 670 W CA 0.000 57.360 57.345 0.025 0.000 0.000 670 W CB 0.000 29.470 29.460 0.017 0.000 0.000 670 W HN 0.000 nan 8.180 nan 0.000 0.000