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 1xv9_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 0.000 176.608 176.600 0.014 0.000 1.382 628 E CA 0.000 56.439 56.400 0.066 0.000 0.976 628 E CB 0.000 29.748 29.700 0.081 0.000 0.812 629 R N 0.225 120.734 120.500 0.014 0.000 2.046 629 R HA 0.141 4.481 4.340 0.000 0.000 0.223 629 R C 0.080 176.264 176.300 -0.194 0.000 1.179 629 R CA 0.846 56.906 56.100 -0.067 0.000 0.952 629 R CB -0.214 30.080 30.300 -0.009 0.000 0.843 629 R HN 0.206 nan 8.270 nan 0.000 0.439 630 H N 0.861 119.803 119.070 -0.214 0.000 3.109 630 H HA 0.118 4.674 4.556 0.000 0.000 0.266 630 H C 1.001 176.083 175.328 -0.410 0.000 1.334 630 H CA 0.341 56.212 56.048 -0.295 0.000 1.456 630 H CB 1.045 30.611 29.762 -0.327 0.000 1.587 630 H HN 0.279 nan 8.280 nan 0.000 0.500 631 K N 3.003 123.312 120.400 -0.152 0.000 2.044 631 K HA -0.004 4.316 4.320 0.000 0.000 0.204 631 K C 1.793 178.375 176.600 -0.030 0.000 1.049 631 K CA 1.236 57.476 56.287 -0.078 0.000 0.945 631 K CB -0.449 32.025 32.500 -0.043 0.000 0.724 631 K HN 0.572 nan 8.250 nan 0.000 0.440 632 I N 0.340 120.894 120.570 -0.027 0.000 2.439 632 I HA -0.122 4.048 4.170 0.000 0.000 0.251 632 I C 2.503 178.636 176.117 0.027 0.000 1.139 632 I CA 0.675 61.978 61.300 0.005 0.000 1.438 632 I CB -0.020 37.980 38.000 0.000 0.000 1.085 632 I HN 0.258 nan 8.210 nan 0.000 0.427 633 L N 0.584 121.818 121.223 0.017 0.000 2.131 633 L HA -0.212 4.128 4.340 0.000 0.000 0.210 633 L C 2.347 179.292 176.870 0.125 0.000 1.092 633 L CA 2.022 56.891 54.840 0.049 0.000 0.759 633 L CB -0.923 41.161 42.059 0.042 0.000 0.903 633 L HN 0.258 nan 8.230 nan 0.000 0.435 634 H N -1.432 117.664 119.070 0.044 0.000 2.395 634 H HA -0.073 4.483 4.556 0.000 0.000 0.299 634 H C 2.249 177.588 175.328 0.019 0.000 1.070 634 H CA 0.815 56.879 56.048 0.028 0.000 1.356 634 H CB 0.228 30.010 29.762 0.033 0.000 1.401 634 H HN 0.278 nan 8.280 nan 0.000 0.524 635 R N 0.734 121.324 120.500 0.150 0.000 2.081 635 R HA -0.148 4.192 4.340 0.000 0.000 0.235 635 R C 1.806 178.142 176.300 0.059 0.000 1.131 635 R CA 1.119 57.268 56.100 0.082 0.000 0.960 635 R CB -0.040 30.295 30.300 0.058 0.000 0.856 635 R HN 0.148 nan 8.270 nan 0.000 0.436 636 L N 0.830 122.088 121.223 0.060 0.000 2.005 636 L HA -0.109 4.231 4.340 0.000 0.000 0.207 636 L C 2.117 179.010 176.870 0.039 0.000 1.072 636 L CA 1.412 56.278 54.840 0.043 0.000 0.744 636 L CB -0.558 41.524 42.059 0.039 0.000 0.895 636 L HN 0.215 nan 8.230 nan 0.000 0.433 637 L N -1.023 120.230 121.223 0.050 0.000 2.721 637 L HA -0.175 4.165 4.340 0.000 0.000 0.241 637 L C 1.707 178.589 176.870 0.020 0.000 1.168 637 L CA 0.496 55.357 54.840 0.035 0.000 0.866 637 L CB -0.188 41.897 42.059 0.043 0.000 0.996 637 L HN 0.502 nan 8.230 nan 0.000 0.451 638 Q N -0.927 118.885 119.800 0.022 0.000 2.435 638 Q HA 0.069 4.409 4.340 0.000 0.000 0.180 638 Q C 0.405 176.411 176.000 0.010 0.000 0.699 638 Q CA -0.461 55.349 55.803 0.011 0.000 0.805 638 Q CB 0.088 28.831 28.738 0.009 0.000 1.157 638 Q HN 0.411 nan 8.270 nan 0.000 0.570 639 E N 0.000 120.208 120.200 0.013 0.000 2.725 639 E HA 0.000 4.350 4.350 0.000 0.000 0.291 639 E CA 0.000 56.407 56.400 0.011 0.000 0.976 639 E CB 0.000 29.708 29.700 0.013 0.000 0.812 639 E HN 0.000 nan 8.360 nan 0.000 0.440