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 3omm_1_D DATA FIRST_RESID 745 DATA SEQUENCE DHQLLRYLLD KD 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 745 D HA 0.000 nan 4.640 nan 0.000 0.175 745 D C 0.000 176.044 176.300 -0.427 0.000 2.045 745 D CA 0.000 53.774 54.000 -0.376 0.000 0.868 745 D CB 0.000 40.695 40.800 -0.175 0.000 0.688 746 H N 1.629 120.708 119.070 0.016 0.000 2.691 746 H HA 0.251 4.807 4.556 -0.000 0.000 0.281 746 H C 0.242 175.588 175.328 0.031 0.000 1.121 746 H CA -0.177 55.884 56.048 0.022 0.000 1.254 746 H CB 1.579 31.354 29.762 0.021 0.000 1.390 746 H HN 0.402 nan 8.280 nan 0.000 0.491 747 Q N 2.520 122.388 119.800 0.114 0.000 2.062 747 Q HA 0.001 4.341 4.340 -0.000 0.000 0.196 747 Q C 1.462 177.537 176.000 0.125 0.000 0.967 747 Q CA 0.625 56.481 55.803 0.089 0.000 0.832 747 Q CB 0.431 29.196 28.738 0.046 0.000 0.899 747 Q HN 0.591 nan 8.270 nan 0.000 0.442 748 L N 0.484 121.781 121.223 0.122 0.000 2.093 748 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 748 L C 2.398 179.370 176.870 0.169 0.000 1.085 748 L CA 0.600 55.529 54.840 0.149 0.000 0.755 748 L CB -0.349 41.769 42.059 0.098 0.000 0.904 748 L HN 0.291 nan 8.230 nan 0.000 0.435 749 L N -0.338 120.958 121.223 0.122 0.000 2.017 749 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 749 L C 2.908 179.821 176.870 0.072 0.000 1.073 749 L CA 1.430 56.313 54.840 0.072 0.000 0.745 749 L CB -0.377 41.700 42.059 0.030 0.000 0.894 749 L HN 0.249 nan 8.230 nan 0.000 0.432 750 R N -1.263 119.299 120.500 0.104 0.000 2.096 750 R HA -0.227 4.113 4.340 -0.000 0.000 0.235 750 R C 2.249 178.592 176.300 0.072 0.000 1.127 750 R CA 1.727 57.874 56.100 0.080 0.000 0.968 750 R CB -0.525 29.830 30.300 0.091 0.000 0.861 750 R HN 0.316 nan 8.270 nan 0.000 0.440 751 Y N 1.495 121.808 120.300 0.021 0.000 2.163 751 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 751 Y C 1.891 177.797 175.900 0.010 0.000 1.136 751 Y CA 1.376 59.485 58.100 0.014 0.000 1.147 751 Y CB -0.264 38.205 38.460 0.014 0.000 0.987 751 Y HN -0.076 nan 8.280 nan 0.000 0.509 752 L N -0.318 120.813 121.223 -0.153 0.000 2.131 752 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 752 L C 2.474 179.232 176.870 -0.185 0.000 1.092 752 L CA 1.154 55.874 54.840 -0.201 0.000 0.759 752 L CB -0.539 41.510 42.059 -0.017 0.000 0.903 752 L HN 0.355 nan 8.230 nan 0.000 0.435 753 L N -0.575 120.577 121.223 -0.117 0.000 2.072 753 L HA -0.175 4.165 4.340 -0.000 0.000 0.205 753 L C 1.955 178.763 176.870 -0.104 0.000 1.079 753 L CA 1.103 55.892 54.840 -0.084 0.000 0.752 753 L CB -0.293 41.742 42.059 -0.040 0.000 0.906 753 L HN 0.270 nan 8.230 nan 0.000 0.436 754 D N -0.269 120.054 120.400 -0.127 0.000 2.289 754 D HA -0.052 4.588 4.640 -0.000 0.000 0.207 754 D C 0.828 177.036 176.300 -0.153 0.000 0.966 754 D CA 0.341 54.276 54.000 -0.109 0.000 0.868 754 D CB -0.026 40.739 40.800 -0.059 0.000 0.943 754 D HN 0.359 nan 8.370 nan 0.000 0.514 755 K N 1.419 121.645 120.400 -0.290 0.000 2.397 755 K HA 0.082 4.402 4.320 -0.000 0.000 0.265 755 K C -0.221 176.288 176.600 -0.152 0.000 0.982 755 K CA -0.027 56.090 56.287 -0.283 0.000 0.931 755 K CB 0.599 32.786 32.500 -0.522 0.000 0.943 755 K HN -0.217 nan 8.250 nan 0.000 0.501 756 D N 0.000 120.342 120.400 -0.096 0.000 6.856 756 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 756 D CA 0.000 53.966 54.000 -0.057 0.000 0.868 756 D CB 0.000 40.766 40.800 -0.056 0.000 0.688 756 D HN 0.000 nan 8.370 nan 0.000 0.683