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 1xvp_1_E DATA FIRST_RESID 630 DATA SEQUENCE HKILHRLLQE 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 630 H HA 0.000 nan 4.556 nan 0.000 0.296 630 H C 0.000 175.404 175.328 0.127 0.000 0.993 630 H CA 0.000 56.085 56.048 0.062 0.000 1.023 630 H CB 0.000 29.705 29.762 -0.095 0.000 1.292 631 K N 2.284 122.808 120.400 0.207 0.000 1.981 631 K HA -0.163 4.157 4.320 0.000 0.000 0.228 631 K C 1.983 178.661 176.600 0.129 0.000 1.050 631 K CA 2.146 58.529 56.287 0.160 0.000 1.001 631 K CB -1.117 31.439 32.500 0.092 0.000 0.738 631 K HN 0.526 nan 8.250 nan 0.000 0.447 632 I N 0.318 120.932 120.570 0.074 0.000 2.147 632 I HA -0.307 3.863 4.170 0.000 0.000 0.245 632 I C 2.670 178.798 176.117 0.017 0.000 1.059 632 I CA 1.810 63.133 61.300 0.038 0.000 1.320 632 I CB -0.463 37.545 38.000 0.015 0.000 1.021 632 I HN 0.390 nan 8.210 nan 0.000 0.415 633 L N 0.302 121.510 121.223 -0.026 0.000 2.072 633 L HA -0.177 4.163 4.340 0.000 0.000 0.205 633 L C 2.654 179.493 176.870 -0.051 0.000 1.079 633 L CA 1.942 56.735 54.840 -0.078 0.000 0.752 633 L CB -1.090 40.870 42.059 -0.165 0.000 0.906 633 L HN 0.229 nan 8.230 nan 0.000 0.436 634 H N -0.265 118.834 119.070 0.048 0.000 2.426 634 H HA -0.198 4.359 4.556 0.000 0.000 0.298 634 H C 2.375 177.716 175.328 0.022 0.000 1.107 634 H CA 1.814 57.883 56.048 0.036 0.000 1.298 634 H CB -0.101 29.681 29.762 0.035 0.000 1.377 634 H HN 0.389 nan 8.280 nan 0.000 0.519 635 R N 0.379 120.959 120.500 0.133 0.000 2.066 635 R HA -0.094 4.246 4.340 0.000 0.000 0.232 635 R C 2.155 178.485 176.300 0.050 0.000 1.131 635 R CA 0.711 56.857 56.100 0.077 0.000 0.955 635 R CB -0.026 30.308 30.300 0.057 0.000 0.851 635 R HN 0.085 nan 8.270 nan 0.000 0.432 636 L N 1.223 122.468 121.223 0.036 0.000 2.012 636 L HA -0.166 4.174 4.340 0.000 0.000 0.210 636 L C 2.332 179.216 176.870 0.023 0.000 1.073 636 L CA 1.588 56.441 54.840 0.020 0.000 0.748 636 L CB -1.107 40.956 42.059 0.007 0.000 0.891 636 L HN 0.362 nan 8.230 nan 0.000 0.431 637 L N -1.296 119.944 121.223 0.029 0.000 2.549 637 L HA -0.178 4.162 4.340 0.000 0.000 0.229 637 L C 2.355 179.249 176.870 0.040 0.000 1.158 637 L CA 0.543 55.403 54.840 0.033 0.000 0.842 637 L CB -0.232 41.851 42.059 0.039 0.000 0.952 637 L HN 0.451 nan 8.230 nan 0.000 0.452 638 Q N 0.048 119.874 119.800 0.044 0.000 2.178 638 Q HA 0.009 4.349 4.340 0.000 0.000 0.197 638 Q C 0.650 176.665 176.000 0.025 0.000 0.998 638 Q CA -0.070 55.755 55.803 0.037 0.000 0.845 638 Q CB 0.178 28.941 28.738 0.041 0.000 0.943 638 Q HN 0.493 nan 8.270 nan 0.000 0.514 639 E N 0.000 120.214 120.200 0.023 0.000 2.725 639 E HA 0.000 4.350 4.350 0.000 0.000 0.291 639 E CA 0.000 56.410 56.400 0.017 0.000 0.976 639 E CB 0.000 29.710 29.700 0.016 0.000 0.812 639 E HN 0.000 nan 8.360 nan 0.000 0.440