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 2o4j_1_C DATA FIRST_RESID 625 DATA SEQUENCE KNHPMLMNLL 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 625 K HA 0.000 nan 4.320 nan 0.000 0.191 625 K C 0.000 176.453 176.600 -0.244 0.000 0.988 625 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 625 K CB 0.000 nan 32.500 nan 0.000 1.064 626 N N 1.842 120.448 118.700 -0.156 0.000 2.407 626 N HA -0.113 4.627 4.740 -0.000 0.000 0.284 626 N C -0.438 174.814 175.510 -0.430 0.000 1.508 626 N CA 0.711 53.649 53.050 -0.186 0.000 0.779 626 N CB -2.491 35.915 38.487 -0.134 0.000 0.916 626 N HN 0.883 nan 8.380 nan 0.000 0.474 627 H N 1.196 120.266 119.070 -0.000 0.000 2.439 627 H HA 0.211 4.767 4.556 -0.000 0.000 0.230 627 H C -1.888 173.440 175.328 -0.000 0.000 1.420 627 H CA -0.693 55.355 56.048 -0.000 0.000 1.305 627 H CB 1.198 30.960 29.762 -0.000 0.000 1.667 627 H HN 0.606 nan 8.280 nan 0.000 0.515 628 P HA -0.164 nan 4.420 nan 0.000 0.216 628 P C 1.567 178.892 177.300 0.041 0.000 1.150 628 P CA 1.085 64.207 63.100 0.036 0.000 0.837 628 P CB 0.466 32.172 31.700 0.009 0.000 0.786 629 M N -1.579 118.047 119.600 0.044 0.000 2.156 629 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 629 M C 2.177 178.501 176.300 0.040 0.000 1.067 629 M CA 1.163 56.484 55.300 0.036 0.000 1.131 629 M CB -0.777 31.841 32.600 0.030 0.000 1.368 629 M HN -0.103 nan 8.290 nan 0.000 0.416 630 L N 0.407 121.667 121.223 0.060 0.000 2.017 630 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 630 L C 2.422 179.311 176.870 0.032 0.000 1.073 630 L CA 1.935 56.800 54.840 0.042 0.000 0.745 630 L CB -0.776 41.311 42.059 0.046 0.000 0.894 630 L HN 0.262 nan 8.230 nan 0.000 0.432 631 M N -0.105 119.525 119.600 0.050 0.000 2.065 631 M HA -0.269 4.210 4.480 -0.000 0.000 0.259 631 M C 2.147 178.461 176.300 0.023 0.000 1.069 631 M CA 2.004 57.325 55.300 0.036 0.000 1.110 631 M CB -0.941 31.687 32.600 0.048 0.000 1.328 631 M HN 0.498 nan 8.290 nan 0.000 0.405 632 N N -0.015 118.699 118.700 0.023 0.000 2.061 632 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 632 N C 1.681 177.199 175.510 0.012 0.000 1.030 632 N CA 1.902 54.962 53.050 0.016 0.000 0.856 632 N CB -0.199 38.297 38.487 0.015 0.000 1.023 632 N HN 0.460 nan 8.380 nan 0.000 0.424 633 L N 0.742 121.972 121.223 0.012 0.000 2.275 633 L HA -0.069 4.271 4.340 -0.000 0.000 0.215 633 L C 2.275 179.148 176.870 0.005 0.000 1.119 633 L CA 0.398 55.243 54.840 0.008 0.000 0.790 633 L CB -0.174 41.890 42.059 0.008 0.000 0.919 633 L HN 0.218 nan 8.230 nan 0.000 0.443 634 L N 0.148 121.374 121.223 0.005 0.000 2.341 634 L HA -0.048 4.292 4.340 -0.000 0.000 0.214 634 L C 1.404 178.276 176.870 0.002 0.000 1.115 634 L CA 0.070 54.911 54.840 0.001 0.000 0.820 634 L CB -0.246 41.812 42.059 -0.002 0.000 0.944 634 L HN 0.274 nan 8.230 nan 0.000 0.452 635 K N 1.068 121.471 120.400 0.004 0.000 2.559 635 K HA 0.058 4.378 4.320 -0.000 0.000 0.279 635 K C -0.215 176.387 176.600 0.003 0.000 0.967 635 K CA 0.634 56.924 56.287 0.004 0.000 1.000 635 K CB 0.134 32.637 32.500 0.005 0.000 0.890 635 K HN 0.066 nan 8.250 nan 0.000 0.501 636 D N 0.000 120.401 120.400 0.002 0.000 6.856 636 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 636 D CA 0.000 54.001 54.000 0.001 0.000 0.868 636 D CB 0.000 nan 40.800 nan 0.000 0.688 636 D HN 0.000 nan 8.370 nan 0.000 0.683