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 1i8i_1_C DATA FIRST_RESID 502 DATA SEQUENCE KGNYVVTDH 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 502 K HA 0.000 nan 4.320 nan 0.000 0.191 502 K C 0.000 176.311 176.600 -0.481 0.000 0.988 502 K CA 0.000 55.898 56.287 -0.648 0.000 0.838 502 K CB 0.000 32.047 32.500 -0.754 0.000 1.064 503 G N 2.537 111.153 108.800 -0.306 0.000 2.734 503 G HA2 0.085 4.045 3.960 0.000 0.000 0.287 503 G HA3 0.085 4.045 3.960 0.000 0.000 0.287 503 G C -0.114 174.728 174.900 -0.096 0.000 0.728 503 G CA 0.627 45.644 45.100 -0.137 0.000 1.999 503 G HN 0.559 nan 8.290 nan 0.000 0.535 504 N N 0.905 119.533 118.700 -0.121 0.000 2.717 504 N HA -0.222 4.518 4.740 0.000 0.000 0.298 504 N C -0.914 174.636 175.510 0.067 0.000 1.128 504 N CA 1.051 54.068 53.050 -0.055 0.000 0.778 504 N CB -0.462 38.019 38.487 -0.009 0.000 0.972 504 N HN 0.707 nan 8.380 nan 0.000 0.573 505 Y N -0.913 119.379 120.300 -0.012 0.000 2.524 505 Y HA 0.639 5.189 4.550 -0.000 0.000 0.347 505 Y C -0.436 175.452 175.900 -0.020 0.000 1.005 505 Y CA -1.394 56.698 58.100 -0.015 0.000 1.025 505 Y CB 0.764 39.216 38.460 -0.012 0.000 1.275 505 Y HN 0.002 nan 8.280 nan 0.000 0.460 506 V N 2.945 122.983 119.914 0.206 0.000 2.547 506 V HA 0.688 4.808 4.120 0.000 0.000 0.299 506 V C -0.082 176.108 176.094 0.160 0.000 1.040 506 V CA 0.177 62.546 62.300 0.116 0.000 0.913 506 V CB 1.425 33.257 31.823 0.016 0.000 0.992 506 V HN 1.320 nan 8.190 nan 0.000 0.449 507 V N 3.158 123.151 119.914 0.132 0.000 3.307 507 V HA 0.370 4.491 4.120 0.000 0.000 0.244 507 V C 0.846 176.959 176.094 0.032 0.000 1.196 507 V CA 1.331 63.687 62.300 0.092 0.000 1.132 507 V CB 0.441 32.336 31.823 0.120 0.000 0.875 507 V HN 0.961 nan 8.190 nan 0.000 0.468 508 T N 2.454 117.017 114.554 0.014 0.000 2.749 508 T HA 0.386 4.736 4.350 0.000 0.000 0.287 508 T C -0.834 173.825 174.700 -0.068 0.000 0.970 508 T CA -0.184 61.909 62.100 -0.011 0.000 0.980 508 T CB 0.994 69.864 68.868 0.004 0.000 0.924 508 T HN 0.360 nan 8.240 nan 0.000 0.456 509 D N 4.165 124.503 120.400 -0.103 0.000 2.416 509 D HA 0.254 4.894 4.640 0.000 0.000 0.240 509 D C 0.360 176.437 176.300 -0.371 0.000 1.250 509 D CA 0.453 54.281 54.000 -0.286 0.000 0.967 509 D CB -0.076 40.605 40.800 -0.198 0.000 1.059 509 D HN 0.727 nan 8.370 nan 0.000 0.512 510 H N 0.000 119.077 119.070 0.011 0.000 2.539 510 H HA 0.000 4.556 4.556 0.000 0.000 0.296 510 H CA 0.000 56.053 56.048 0.007 0.000 1.023 510 H CB 0.000 29.766 29.762 0.006 0.000 1.292 510 H HN 0.000 nan 8.280 nan 0.000 0.496