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 1nq7_1_B DATA FIRST_RESID 687 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 687 H HA 0.000 nan 4.556 nan 0.000 0.296 687 H C 0.000 175.404 175.328 0.127 0.000 0.993 687 H CA 0.000 56.111 56.048 0.106 0.000 1.023 687 H CB 0.000 29.872 29.762 0.184 0.000 1.292 688 K N 1.402 121.874 120.400 0.120 0.000 2.020 688 K HA -0.117 4.206 4.320 0.005 0.000 0.212 688 K C 1.417 178.088 176.600 0.117 0.000 1.050 688 K CA 2.099 58.437 56.287 0.086 0.000 0.929 688 K CB 0.034 32.550 32.500 0.027 0.000 0.714 688 K HN 0.363 nan 8.250 nan 0.000 0.443 689 I N 0.765 121.392 120.570 0.096 0.000 2.202 689 I HA -0.251 3.922 4.170 0.005 0.000 0.242 689 I C 2.386 178.555 176.117 0.088 0.000 1.091 689 I CA 0.482 61.829 61.300 0.077 0.000 1.368 689 I CB -0.284 37.749 38.000 0.054 0.000 1.058 689 I HN 0.208 nan 8.210 nan 0.000 0.410 690 L N 0.431 121.718 121.223 0.106 0.000 2.042 690 L HA -0.264 4.079 4.340 0.005 0.000 0.210 690 L C 2.628 179.525 176.870 0.045 0.000 1.076 690 L CA 2.022 56.899 54.840 0.062 0.000 0.749 690 L CB -1.019 41.074 42.059 0.057 0.000 0.893 690 L HN 0.267 nan 8.230 nan 0.000 0.432 691 H N -0.538 118.558 119.070 0.044 0.000 2.353 691 H HA -0.152 4.405 4.556 0.002 0.000 0.300 691 H C 2.408 177.747 175.328 0.020 0.000 1.090 691 H CA 1.876 57.942 56.048 0.031 0.000 1.327 691 H CB 0.181 29.972 29.762 0.048 0.000 1.383 691 H HN 0.314 nan 8.280 nan 0.000 0.508 692 R N 0.814 121.403 120.500 0.149 0.000 2.081 692 R HA -0.099 4.244 4.340 0.005 0.000 0.235 692 R C 2.487 178.815 176.300 0.046 0.000 1.131 692 R CA 0.928 57.079 56.100 0.085 0.000 0.960 692 R CB -0.229 30.109 30.300 0.063 0.000 0.856 692 R HN 0.268 nan 8.270 nan 0.000 0.436 693 L N 0.645 121.888 121.223 0.033 0.000 2.093 693 L HA -0.169 4.174 4.340 0.005 0.000 0.208 693 L C 2.559 179.426 176.870 -0.005 0.000 1.085 693 L CA 0.893 55.740 54.840 0.012 0.000 0.755 693 L CB -0.393 41.671 42.059 0.008 0.000 0.904 693 L HN 0.276 nan 8.230 nan 0.000 0.435 694 L N -0.459 120.750 121.223 -0.024 0.000 2.131 694 L HA -0.224 4.119 4.340 0.005 0.000 0.210 694 L C 2.409 179.263 176.870 -0.027 0.000 1.092 694 L CA 1.368 56.178 54.840 -0.050 0.000 0.759 694 L CB -0.171 41.816 42.059 -0.120 0.000 0.903 694 L HN 0.439 nan 8.230 nan 0.000 0.435 695 Q N -1.110 118.689 119.800 -0.002 0.000 2.356 695 Q HA -0.007 4.336 4.340 0.005 0.000 0.205 695 Q C 0.551 176.559 176.000 0.013 0.000 0.901 695 Q CA -0.198 55.613 55.803 0.013 0.000 0.938 695 Q CB 0.513 29.276 28.738 0.041 0.000 1.081 695 Q HN 0.324 nan 8.270 nan 0.000 0.517 696 E N 0.000 120.207 120.200 0.011 0.000 2.725 696 E HA 0.000 4.353 4.350 0.005 0.000 0.291 696 E CA 0.000 56.406 56.400 0.010 0.000 0.976 696 E CB 0.000 29.706 29.700 0.010 0.000 0.812 696 E HN 0.000 nan 8.360 nan 0.000 0.440