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 1x7b_1_C 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 0.349 120.773 120.400 0.040 0.000 2.103 605 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 605 K C 2.031 178.653 176.600 0.036 0.000 1.052 605 K CA 0.523 56.827 56.287 0.029 0.000 0.945 605 K CB 0.197 32.698 32.500 0.003 0.000 0.722 605 K HN 0.073 nan 8.250 nan 0.000 0.443 606 L N 0.690 121.937 121.223 0.039 0.000 1.990 606 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 606 L C 1.857 178.751 176.870 0.039 0.000 1.072 606 L CA 1.701 56.562 54.840 0.035 0.000 0.755 606 L CB -0.569 41.512 42.059 0.037 0.000 0.889 606 L HN -0.009 nan 8.230 nan 0.000 0.432 607 V N 0.642 120.590 119.914 0.057 0.000 2.343 607 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 607 V C 2.701 178.813 176.094 0.031 0.000 1.051 607 V CA 2.084 64.407 62.300 0.039 0.000 1.036 607 V CB -1.086 30.758 31.823 0.035 0.000 0.654 607 V HN 0.807 nan 8.190 nan 0.000 0.451 608 Q N -0.157 119.667 119.800 0.040 0.000 2.172 608 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 608 Q C 2.108 178.120 176.000 0.020 0.000 0.964 608 Q CA 1.614 57.434 55.803 0.028 0.000 0.855 608 Q CB -0.368 28.390 28.738 0.033 0.000 0.918 608 Q HN 0.545 nan 8.270 nan 0.000 0.444 609 L N 0.376 121.611 121.223 0.020 0.000 2.217 609 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 609 L C 2.206 179.083 176.870 0.012 0.000 1.107 609 L CA 0.515 55.364 54.840 0.014 0.000 0.783 609 L CB -0.109 41.958 42.059 0.013 0.000 0.919 609 L HN 0.264 nan 8.230 nan 0.000 0.442 610 L N -0.592 120.639 121.223 0.013 0.000 2.395 610 L HA -0.061 4.279 4.340 -0.000 0.000 0.218 610 L C 1.926 178.800 176.870 0.007 0.000 1.130 610 L CA 1.143 55.989 54.840 0.010 0.000 0.826 610 L CB -0.378 41.687 42.059 0.011 0.000 0.941 610 L HN 0.382 nan 8.230 nan 0.000 0.451 611 T N -4.876 109.683 114.554 0.008 0.000 3.085 611 T HA 0.148 4.498 4.350 -0.000 0.000 0.264 611 T C 0.500 175.203 174.700 0.005 0.000 1.019 611 T CA 0.012 62.115 62.100 0.005 0.000 0.910 611 T CB -0.049 68.821 68.868 0.004 0.000 1.059 611 T HN 0.222 nan 8.240 nan 0.000 0.542 612 T N -1.436 113.122 114.554 0.006 0.000 2.883 612 T HA 0.683 5.033 4.350 -0.000 0.000 0.301 612 T C -0.714 173.989 174.700 0.005 0.000 1.158 612 T CA -0.566 61.537 62.100 0.006 0.000 1.007 612 T CB 2.137 71.009 68.868 0.007 0.000 1.186 612 T HN 0.016 nan 8.240 nan 0.000 0.499 613 T N 0.000 114.556 114.554 0.004 0.000 3.816 613 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 613 T CA 0.000 62.102 62.100 0.004 0.000 1.349 613 T CB 0.000 68.870 68.868 0.003 0.000 0.612 613 T HN 0.000 nan 8.240 nan 0.000 0.658