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_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 1.160 121.647 120.400 0.145 0.000 2.032 605 K HA -0.060 4.261 4.320 0.000 0.000 0.209 605 K C 2.037 178.622 176.600 -0.026 0.000 1.048 605 K CA 1.543 57.835 56.287 0.009 0.000 0.927 605 K CB -0.278 32.250 32.500 0.047 0.000 0.712 605 K HN 0.284 nan 8.250 nan 0.000 0.441 606 L N 0.315 121.542 121.223 0.007 0.000 2.012 606 L HA -0.171 4.169 4.340 0.000 0.000 0.210 606 L C 1.844 178.704 176.870 -0.016 0.000 1.073 606 L CA 1.651 56.490 54.840 -0.001 0.000 0.748 606 L CB -0.565 41.501 42.059 0.012 0.000 0.891 606 L HN -0.007 nan 8.230 nan 0.000 0.431 607 V N 0.689 120.595 119.914 -0.014 0.000 2.343 607 V HA -0.330 3.790 4.120 0.000 0.000 0.247 607 V C 2.717 178.778 176.094 -0.054 0.000 1.051 607 V CA 2.025 64.311 62.300 -0.022 0.000 1.036 607 V CB -1.063 30.759 31.823 -0.001 0.000 0.654 607 V HN 0.800 nan 8.190 nan 0.000 0.451 608 Q N -0.070 119.665 119.800 -0.108 0.000 2.224 608 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 608 Q C 2.064 178.019 176.000 -0.075 0.000 0.970 608 Q CA 1.769 57.499 55.803 -0.121 0.000 0.865 608 Q CB -0.371 28.238 28.738 -0.214 0.000 0.922 608 Q HN 0.557 nan 8.270 nan 0.000 0.445 609 L N 0.175 121.363 121.223 -0.059 0.000 2.341 609 L HA 0.011 4.351 4.340 0.000 0.000 0.214 609 L C 2.179 179.033 176.870 -0.027 0.000 1.115 609 L CA 0.310 55.127 54.840 -0.038 0.000 0.820 609 L CB -0.049 41.993 42.059 -0.029 0.000 0.944 609 L HN 0.252 nan 8.230 nan 0.000 0.452 610 L N -0.510 120.697 121.223 -0.026 0.000 2.313 610 L HA -0.073 4.267 4.340 0.000 0.000 0.214 610 L C 2.222 179.082 176.870 -0.017 0.000 1.119 610 L CA 1.312 56.141 54.840 -0.017 0.000 0.809 610 L CB -0.313 41.739 42.059 -0.013 0.000 0.933 610 L HN 0.385 nan 8.230 nan 0.000 0.449 611 T N -5.218 109.321 114.554 -0.024 0.000 3.054 611 T HA 0.107 4.457 4.350 0.000 0.000 0.255 611 T C 0.662 175.349 174.700 -0.022 0.000 1.035 611 T CA 0.138 62.226 62.100 -0.021 0.000 0.941 611 T CB -0.110 68.744 68.868 -0.023 0.000 1.026 611 T HN 0.234 nan 8.240 nan 0.000 0.533 612 T N -0.950 113.590 114.554 -0.024 0.000 2.916 612 T HA 0.735 5.085 4.350 0.000 0.000 0.292 612 T C -0.611 174.078 174.700 -0.018 0.000 1.064 612 T CA -0.587 61.500 62.100 -0.022 0.000 1.011 612 T CB 2.170 71.021 68.868 -0.028 0.000 1.152 612 T HN 0.084 nan 8.240 nan 0.000 0.510 613 T N 0.000 114.545 114.554 -0.015 0.000 3.816 613 T HA 0.000 4.350 4.350 0.000 0.000 0.228 613 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 613 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 613 T HN 0.000 nan 8.240 nan 0.000 0.658