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_G DATA FIRST_RESID 628 DATA SEQUENCE ERHKILHRLL QE 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 628 E HA 0.000 nan 4.350 nan 0.000 0.291 628 E C 0.000 176.641 176.600 0.068 0.000 1.382 628 E CA 0.000 56.451 56.400 0.085 0.000 0.976 628 E CB 0.000 29.745 29.700 0.075 0.000 0.812 629 R N 0.164 120.725 120.500 0.102 0.000 2.084 629 R HA 0.167 4.507 4.340 0.000 0.000 0.209 629 R C 0.359 176.626 176.300 -0.055 0.000 1.173 629 R CA 1.048 57.176 56.100 0.046 0.000 1.053 629 R CB 0.049 30.433 30.300 0.139 0.000 0.948 629 R HN 0.127 nan 8.270 nan 0.000 0.460 630 H N 1.005 120.003 119.070 -0.121 0.000 2.579 630 H HA 0.200 4.756 4.556 -0.000 0.000 0.289 630 H C 1.209 176.430 175.328 -0.177 0.000 1.270 630 H CA 0.431 56.349 56.048 -0.217 0.000 1.060 630 H CB 0.639 30.154 29.762 -0.411 0.000 1.554 630 H HN 0.255 nan 8.280 nan 0.000 0.515 631 K N 0.782 121.203 120.400 0.035 0.000 2.173 631 K HA -0.176 4.144 4.320 0.000 0.000 0.207 631 K C 1.634 178.273 176.600 0.064 0.000 1.046 631 K CA 1.932 58.267 56.287 0.079 0.000 0.929 631 K CB -0.787 31.742 32.500 0.048 0.000 0.720 631 K HN 0.527 nan 8.250 nan 0.000 0.453 632 I N -0.903 119.682 120.570 0.024 0.000 2.296 632 I HA -0.067 4.103 4.170 0.000 0.000 0.242 632 I C 2.452 178.591 176.117 0.036 0.000 1.087 632 I CA 0.569 61.885 61.300 0.025 0.000 1.393 632 I CB -0.114 37.888 38.000 0.004 0.000 1.093 632 I HN 0.256 nan 8.210 nan 0.000 0.421 633 L N 0.841 122.075 121.223 0.018 0.000 2.079 633 L HA -0.257 4.083 4.340 0.000 0.000 0.210 633 L C 2.407 179.305 176.870 0.047 0.000 1.081 633 L CA 2.112 56.959 54.840 0.012 0.000 0.752 633 L CB -0.891 41.164 42.059 -0.006 0.000 0.896 633 L HN 0.247 nan 8.230 nan 0.000 0.433 634 H N -1.299 117.803 119.070 0.054 0.000 2.299 634 H HA -0.116 4.440 4.556 0.000 0.000 0.302 634 H C 2.307 177.648 175.328 0.021 0.000 1.078 634 H CA 1.173 57.239 56.048 0.030 0.000 1.323 634 H CB 0.008 29.791 29.762 0.035 0.000 1.381 634 H HN 0.247 nan 8.280 nan 0.000 0.498 635 R N 0.757 121.352 120.500 0.159 0.000 2.127 635 R HA -0.164 4.176 4.340 0.000 0.000 0.238 635 R C 1.517 177.854 176.300 0.061 0.000 1.134 635 R CA 1.132 57.283 56.100 0.085 0.000 0.975 635 R CB -0.059 30.279 30.300 0.063 0.000 0.865 635 R HN 0.166 nan 8.270 nan 0.000 0.447 636 L N 0.833 122.093 121.223 0.062 0.000 1.993 636 L HA -0.091 4.249 4.340 0.000 0.000 0.206 636 L C 2.262 179.157 176.870 0.041 0.000 1.074 636 L CA 1.462 56.328 54.840 0.043 0.000 0.746 636 L CB -0.849 41.232 42.059 0.036 0.000 0.896 636 L HN 0.185 nan 8.230 nan 0.000 0.435 637 L N -0.738 120.517 121.223 0.053 0.000 2.642 637 L HA -0.212 4.128 4.340 0.000 0.000 0.236 637 L C 2.194 179.086 176.870 0.037 0.000 1.169 637 L CA 0.673 55.539 54.840 0.044 0.000 0.851 637 L CB -0.301 41.791 42.059 0.056 0.000 0.968 637 L HN 0.494 nan 8.230 nan 0.000 0.453 638 Q N -0.603 119.220 119.800 0.037 0.000 2.324 638 Q HA 0.009 4.349 4.340 0.000 0.000 0.207 638 Q C 0.669 176.678 176.000 0.015 0.000 0.928 638 Q CA 0.166 55.982 55.803 0.022 0.000 0.890 638 Q CB 0.420 29.170 28.738 0.020 0.000 1.001 638 Q HN 0.586 nan 8.270 nan 0.000 0.517 639 E N 0.000 120.211 120.200 0.018 0.000 2.725 639 E HA 0.000 4.350 4.350 0.000 0.000 0.291 639 E CA 0.000 56.408 56.400 0.013 0.000 0.976 639 E CB 0.000 29.708 29.700 0.014 0.000 0.812 639 E HN 0.000 nan 8.360 nan 0.000 0.440