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 2nv7_1_D DATA FIRST_RESID 604 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 604 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 604 H C 0.000 175.328 175.328 -0.000 0.000 0.993 604 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 604 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 605 K N 1.509 121.973 120.400 0.106 0.000 2.026 605 K HA -0.054 4.266 4.320 0.000 0.000 0.208 605 K C 1.698 178.343 176.600 0.074 0.000 1.048 605 K CA 1.593 57.920 56.287 0.067 0.000 0.929 605 K CB -0.244 32.280 32.500 0.039 0.000 0.713 605 K HN 0.559 nan 8.250 nan 0.000 0.439 606 L N 0.213 121.480 121.223 0.074 0.000 2.012 606 L HA -0.130 4.210 4.340 0.000 0.000 0.210 606 L C 1.922 178.819 176.870 0.046 0.000 1.073 606 L CA 1.674 56.540 54.840 0.044 0.000 0.748 606 L CB -0.677 41.395 42.059 0.022 0.000 0.891 606 L HN 0.060 nan 8.230 nan 0.000 0.431 607 V N -0.419 119.540 119.914 0.075 0.000 2.515 607 V HA -0.287 3.833 4.120 0.000 0.000 0.250 607 V C 2.550 178.701 176.094 0.095 0.000 1.058 607 V CA 1.838 64.177 62.300 0.064 0.000 1.064 607 V CB -0.731 31.111 31.823 0.032 0.000 0.675 607 V HN 0.567 nan 8.190 nan 0.000 0.461 608 Q N -0.184 119.687 119.800 0.119 0.000 2.050 608 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 608 Q C 2.298 178.323 176.000 0.042 0.000 0.980 608 Q CA 1.547 57.392 55.803 0.070 0.000 0.840 608 Q CB -0.254 28.513 28.738 0.049 0.000 0.898 608 Q HN 0.532 nan 8.270 nan 0.000 0.424 609 L N 0.217 121.461 121.223 0.036 0.000 2.201 609 L HA -0.151 4.189 4.340 0.000 0.000 0.212 609 L C 2.204 179.085 176.870 0.018 0.000 1.105 609 L CA 0.662 55.516 54.840 0.023 0.000 0.775 609 L CB -0.264 41.807 42.059 0.019 0.000 0.913 609 L HN 0.237 nan 8.230 nan 0.000 0.440 610 L N -0.691 120.543 121.223 0.020 0.000 2.131 610 L HA -0.107 4.233 4.340 0.000 0.000 0.206 610 L C 2.471 179.348 176.870 0.012 0.000 1.087 610 L CA 1.740 56.587 54.840 0.012 0.000 0.767 610 L CB -0.350 41.712 42.059 0.006 0.000 0.917 610 L HN 0.443 nan 8.230 nan 0.000 0.441 611 T N -8.095 106.470 114.554 0.019 0.000 2.955 611 T HA 0.030 4.380 4.350 0.000 0.000 0.251 611 T C 1.535 176.246 174.700 0.018 0.000 1.002 611 T CA 0.327 62.437 62.100 0.017 0.000 0.970 611 T CB 0.329 69.209 68.868 0.020 0.000 1.091 611 T HN -0.087 nan 8.240 nan 0.000 0.495 612 T N 2.139 116.706 114.554 0.022 0.000 3.037 612 T HA 0.262 4.612 4.350 0.000 0.000 0.251 612 T C 0.606 175.314 174.700 0.013 0.000 1.079 612 T CA 0.418 62.529 62.100 0.018 0.000 1.067 612 T CB 0.146 69.026 68.868 0.021 0.000 0.948 612 T HN 0.448 nan 8.240 nan 0.000 0.496 613 T N 0.000 114.562 114.554 0.013 0.000 3.816 613 T HA 0.000 4.350 4.350 0.000 0.000 0.228 613 T CA 0.000 62.106 62.100 0.010 0.000 1.349 613 T CB 0.000 68.874 68.868 0.010 0.000 0.612 613 T HN 0.000 nan 8.240 nan 0.000 0.658