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 2gtk_1_B DATA FIRST_RESID 631 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 631 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 631 H C 0.000 175.328 175.328 -0.000 0.000 0.993 631 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 631 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 632 K N 1.398 121.876 120.400 0.130 0.000 2.155 632 K HA 0.151 4.471 4.320 0.000 0.000 0.203 632 K C 1.869 178.496 176.600 0.046 0.000 1.052 632 K CA 0.923 57.244 56.287 0.057 0.000 0.948 632 K CB 0.174 32.685 32.500 0.019 0.000 0.728 632 K HN 0.065 nan 8.250 nan 0.000 0.448 633 L N 0.501 121.755 121.223 0.052 0.000 2.046 633 L HA -0.184 4.156 4.340 0.000 0.000 0.208 633 L C 2.255 179.154 176.870 0.048 0.000 1.077 633 L CA 0.976 55.842 54.840 0.043 0.000 0.747 633 L CB -0.512 41.572 42.059 0.042 0.000 0.896 633 L HN 0.004 nan 8.230 nan 0.000 0.432 634 V N -0.111 119.844 119.914 0.069 0.000 2.332 634 V HA -0.329 3.791 4.120 0.000 0.000 0.248 634 V C 2.513 178.624 176.094 0.029 0.000 1.055 634 V CA 1.810 64.137 62.300 0.044 0.000 1.038 634 V CB -0.635 31.209 31.823 0.035 0.000 0.651 634 V HN 0.534 nan 8.190 nan 0.000 0.450 635 Q N -0.367 119.453 119.800 0.033 0.000 2.030 635 Q HA -0.196 4.145 4.340 0.000 0.000 0.204 635 Q C 2.342 178.353 176.000 0.017 0.000 0.986 635 Q CA 1.716 57.532 55.803 0.022 0.000 0.843 635 Q CB -0.368 28.384 28.738 0.024 0.000 0.904 635 Q HN 0.527 nan 8.270 nan 0.000 0.420 636 L N 0.437 121.671 121.223 0.018 0.000 2.042 636 L HA -0.224 4.116 4.340 0.000 0.000 0.210 636 L C 2.387 179.264 176.870 0.012 0.000 1.076 636 L CA 1.010 55.858 54.840 0.013 0.000 0.749 636 L CB -0.421 41.645 42.059 0.013 0.000 0.893 636 L HN 0.252 nan 8.230 nan 0.000 0.432 637 L N -0.640 120.592 121.223 0.015 0.000 2.141 637 L HA -0.138 4.202 4.340 0.000 0.000 0.209 637 L C 2.373 179.249 176.870 0.009 0.000 1.094 637 L CA 1.681 56.529 54.840 0.012 0.000 0.763 637 L CB -0.485 41.583 42.059 0.015 0.000 0.908 637 L HN 0.451 nan 8.230 nan 0.000 0.437 638 T N -6.192 108.368 114.554 0.009 0.000 3.069 638 T HA 0.055 4.405 4.350 0.000 0.000 0.252 638 T C 0.882 175.585 174.700 0.005 0.000 1.053 638 T CA -0.189 61.914 62.100 0.006 0.000 0.964 638 T CB -0.103 68.768 68.868 0.005 0.000 1.005 638 T HN -0.059 nan 8.240 nan 0.000 0.532 639 T N 3.538 118.095 114.554 0.006 0.000 2.930 639 T HA 0.446 4.796 4.350 0.000 0.000 0.306 639 T C 0.394 175.097 174.700 0.004 0.000 1.045 639 T CA 0.291 62.394 62.100 0.005 0.000 1.134 639 T CB 0.573 69.445 68.868 0.006 0.000 0.961 639 T HN 0.714 nan 8.240 nan 0.000 0.545 640 T N 0.000 114.556 114.554 0.003 0.000 3.816 640 T HA 0.000 4.350 4.350 0.000 0.000 0.228 640 T CA 0.000 62.102 62.100 0.003 0.000 1.349 640 T CB 0.000 68.869 68.868 0.002 0.000 0.612 640 T HN 0.000 nan 8.240 nan 0.000 0.658