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 2fvj_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 1.271 121.751 120.400 0.133 0.000 2.167 632 K HA 0.073 4.393 4.320 0.000 0.000 0.203 632 K C 1.766 178.387 176.600 0.036 0.000 1.052 632 K CA 0.864 57.190 56.287 0.065 0.000 0.956 632 K CB 0.208 32.737 32.500 0.049 0.000 0.735 632 K HN 0.164 nan 8.250 nan 0.000 0.451 633 L N 0.901 122.141 121.223 0.029 0.000 2.017 633 L HA -0.203 4.137 4.340 0.000 0.000 0.208 633 L C 2.415 179.276 176.870 -0.014 0.000 1.073 633 L CA 1.003 55.845 54.840 0.003 0.000 0.745 633 L CB -0.489 41.567 42.059 -0.004 0.000 0.894 633 L HN -0.063 nan 8.230 nan 0.000 0.432 634 V N -0.462 119.431 119.914 -0.035 0.000 2.332 634 V HA -0.358 3.762 4.120 0.000 0.000 0.248 634 V C 2.477 178.562 176.094 -0.016 0.000 1.055 634 V CA 1.811 64.084 62.300 -0.045 0.000 1.038 634 V CB -0.553 31.215 31.823 -0.090 0.000 0.651 634 V HN 0.521 nan 8.190 nan 0.000 0.450 635 Q N -0.671 119.131 119.800 0.003 0.000 2.050 635 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 635 Q C 2.331 178.334 176.000 0.005 0.000 0.980 635 Q CA 1.645 57.454 55.803 0.010 0.000 0.840 635 Q CB -0.239 28.511 28.738 0.021 0.000 0.898 635 Q HN 0.566 nan 8.270 nan 0.000 0.424 636 L N 0.244 121.470 121.223 0.004 0.000 2.046 636 L HA -0.202 4.138 4.340 0.000 0.000 0.208 636 L C 2.326 179.194 176.870 -0.002 0.000 1.077 636 L CA 0.893 55.734 54.840 0.002 0.000 0.747 636 L CB -0.417 41.644 42.059 0.003 0.000 0.896 636 L HN 0.246 nan 8.230 nan 0.000 0.432 637 L N -0.426 120.793 121.223 -0.006 0.000 2.141 637 L HA -0.152 4.188 4.340 0.000 0.000 0.209 637 L C 2.479 179.344 176.870 -0.009 0.000 1.094 637 L CA 1.724 56.559 54.840 -0.010 0.000 0.763 637 L CB -0.619 41.430 42.059 -0.016 0.000 0.908 637 L HN 0.458 nan 8.230 nan 0.000 0.437 638 T N -5.172 109.378 114.554 -0.008 0.000 3.040 638 T HA 0.038 4.388 4.350 0.000 0.000 0.250 638 T C 0.914 175.612 174.700 -0.003 0.000 1.058 638 T CA 0.155 62.252 62.100 -0.006 0.000 0.988 638 T CB -0.587 68.277 68.868 -0.007 0.000 0.993 638 T HN 0.288 nan 8.240 nan 0.000 0.519 639 T N 2.278 116.832 114.554 -0.001 0.000 2.930 639 T HA 0.453 4.803 4.350 0.000 0.000 0.306 639 T C 0.373 175.073 174.700 -0.000 0.000 1.045 639 T CA -0.191 61.909 62.100 0.000 0.000 1.134 639 T CB 0.901 69.770 68.868 0.002 0.000 0.961 639 T HN 0.508 nan 8.240 nan 0.000 0.545 640 T N 0.000 114.554 114.554 0.000 0.000 3.816 640 T HA 0.000 4.350 4.350 0.000 0.000 0.228 640 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 640 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 640 T HN 0.000 nan 8.240 nan 0.000 0.658