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 3hm1_1_D DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQD 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 688 K HA 0.000 nan 4.320 nan 0.000 0.191 688 K C 0.000 176.636 176.600 0.060 0.000 0.988 688 K CA 0.000 56.314 56.287 0.045 0.000 0.838 688 K CB 0.000 32.553 32.500 0.089 0.000 1.064 689 I N 2.876 123.471 120.570 0.042 0.000 2.286 689 I HA -0.218 3.952 4.170 0.000 0.000 0.248 689 I C 1.766 177.914 176.117 0.050 0.000 1.115 689 I CA 0.807 62.130 61.300 0.039 0.000 1.392 689 I CB -0.201 37.813 38.000 0.024 0.000 1.065 689 I HN 0.640 nan 8.210 nan 0.000 0.418 690 L N 0.548 121.802 121.223 0.052 0.000 2.046 690 L HA -0.259 4.081 4.340 0.000 0.000 0.208 690 L C 2.499 179.403 176.870 0.056 0.000 1.077 690 L CA 2.046 56.909 54.840 0.039 0.000 0.747 690 L CB -1.013 41.060 42.059 0.024 0.000 0.896 690 L HN 0.238 nan 8.230 nan 0.000 0.432 691 H N -1.092 117.978 119.070 -0.000 0.000 2.387 691 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 691 H C 2.473 177.801 175.328 -0.000 0.000 1.090 691 H CA 1.812 57.860 56.048 -0.000 0.000 1.332 691 H CB 0.213 29.975 29.762 -0.000 0.000 1.386 691 H HN 0.253 nan 8.280 nan 0.000 0.516 692 R N -0.435 120.170 120.500 0.176 0.000 2.062 692 R HA -0.096 4.245 4.340 0.000 0.000 0.231 692 R C 1.965 178.304 176.300 0.065 0.000 1.136 692 R CA 1.188 57.351 56.100 0.105 0.000 0.948 692 R CB -0.166 30.169 30.300 0.059 0.000 0.845 692 R HN 0.217 nan 8.270 nan 0.000 0.430 693 L N 0.796 122.046 121.223 0.044 0.000 2.187 693 L HA -0.153 4.187 4.340 0.000 0.000 0.213 693 L C 1.984 178.860 176.870 0.011 0.000 1.100 693 L CA 1.473 56.327 54.840 0.023 0.000 0.765 693 L CB -0.484 41.584 42.059 0.015 0.000 0.904 693 L HN 0.283 nan 8.230 nan 0.000 0.437 694 L N -1.351 119.873 121.223 0.003 0.000 2.376 694 L HA -0.119 4.221 4.340 0.000 0.000 0.219 694 L C 1.652 178.512 176.870 -0.016 0.000 1.133 694 L CA 0.720 55.542 54.840 -0.029 0.000 0.816 694 L CB -0.012 41.992 42.059 -0.092 0.000 0.933 694 L HN 0.403 nan 8.230 nan 0.000 0.449 695 Q N -1.529 118.281 119.800 0.015 0.000 2.140 695 Q HA 0.146 4.486 4.340 0.000 0.000 0.227 695 Q C -0.469 175.546 176.000 0.025 0.000 0.798 695 Q CA -0.056 55.761 55.803 0.024 0.000 0.987 695 Q CB 1.159 29.930 28.738 0.055 0.000 1.161 695 Q HN 0.321 nan 8.270 nan 0.000 0.480 696 D N 0.000 120.413 120.400 0.022 0.000 6.856 696 D HA 0.000 4.640 4.640 0.000 0.000 0.175 696 D CA 0.000 54.010 54.000 0.017 0.000 0.868 696 D CB 0.000 40.810 40.800 0.017 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683