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 1x7j_1_D DATA FIRST_RESID 604 DATA SEQUENCE HKLVQLLTTT 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 604 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 604 H C 0.000 175.328 175.328 -0.000 0.000 0.993 604 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 604 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 605 K N 1.052 121.316 120.400 -0.228 0.000 2.097 605 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 605 K C 2.054 178.575 176.600 -0.131 0.000 1.050 605 K CA 1.621 57.751 56.287 -0.261 0.000 0.938 605 K CB -0.553 31.868 32.500 -0.133 0.000 0.718 605 K HN 0.285 nan 8.250 nan 0.000 0.442 606 L N -0.002 121.184 121.223 -0.061 0.000 2.056 606 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 606 L C 1.826 178.677 176.870 -0.032 0.000 1.078 606 L CA 1.459 56.279 54.840 -0.034 0.000 0.749 606 L CB -0.530 41.523 42.059 -0.010 0.000 0.901 606 L HN 0.022 nan 8.230 nan 0.000 0.433 607 V N 0.829 120.729 119.914 -0.023 0.000 2.407 607 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 607 V C 2.706 178.784 176.094 -0.026 0.000 1.055 607 V CA 2.008 64.303 62.300 -0.008 0.000 1.049 607 V CB -0.979 30.860 31.823 0.026 0.000 0.662 607 V HN 0.772 nan 8.190 nan 0.000 0.455 608 Q N -0.086 119.672 119.800 -0.069 0.000 2.172 608 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 608 Q C 2.146 178.112 176.000 -0.056 0.000 0.964 608 Q CA 1.611 57.370 55.803 -0.072 0.000 0.855 608 Q CB -0.419 28.235 28.738 -0.140 0.000 0.918 608 Q HN 0.533 nan 8.270 nan 0.000 0.444 609 L N 0.358 121.546 121.223 -0.059 0.000 2.141 609 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 609 L C 2.398 179.252 176.870 -0.026 0.000 1.094 609 L CA 0.741 55.556 54.840 -0.041 0.000 0.763 609 L CB -0.256 41.780 42.059 -0.039 0.000 0.908 609 L HN 0.266 nan 8.230 nan 0.000 0.437 610 L N -0.708 120.501 121.223 -0.022 0.000 2.131 610 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 610 L C 2.597 179.461 176.870 -0.010 0.000 1.087 610 L CA 1.773 56.605 54.840 -0.013 0.000 0.767 610 L CB -0.383 41.671 42.059 -0.009 0.000 0.917 610 L HN 0.434 nan 8.230 nan 0.000 0.441 611 T N -7.208 107.339 114.554 -0.010 0.000 3.000 611 T HA 0.015 4.365 4.350 -0.000 0.000 0.248 611 T C 1.629 176.325 174.700 -0.007 0.000 1.034 611 T CA 0.588 62.684 62.100 -0.005 0.000 1.060 611 T CB 0.158 69.026 68.868 -0.000 0.000 0.983 611 T HN -0.006 nan 8.240 nan 0.000 0.482 612 T N 2.106 116.653 114.554 -0.012 0.000 3.031 612 T HA 0.186 4.536 4.350 -0.000 0.000 0.254 612 T C 0.959 175.651 174.700 -0.013 0.000 1.060 612 T CA 0.636 62.728 62.100 -0.012 0.000 1.135 612 T CB -0.054 68.803 68.868 -0.018 0.000 0.896 612 T HN 0.425 nan 8.240 nan 0.000 0.472 613 T N 0.000 114.544 114.554 -0.016 0.000 3.816 613 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 613 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 613 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 613 T HN 0.000 nan 8.240 nan 0.000 0.658