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 1jws_1_C DATA FIRST_RESID 306 DATA SEQUENCE PKYVKQNTLK LAT 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 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P C 0.000 177.225 177.300 -0.126 0.000 1.155 306 P CA 0.000 63.035 63.100 -0.108 0.000 0.800 306 P CB 0.000 31.612 31.700 -0.146 0.000 0.726 307 K N 1.677 122.004 120.400 -0.122 0.000 2.413 307 K HA 0.549 4.870 4.320 0.000 0.000 0.257 307 K C -1.086 175.463 176.600 -0.085 0.000 0.946 307 K CA -0.578 55.663 56.287 -0.076 0.000 0.823 307 K CB 0.655 33.144 32.500 -0.019 0.000 1.109 307 K HN 0.299 nan 8.250 nan 0.000 0.427 308 Y N 2.181 122.481 120.300 -0.000 0.000 2.425 308 Y HA 0.172 4.722 4.550 -0.000 0.000 0.331 308 Y C 0.157 176.057 175.900 -0.000 0.000 1.157 308 Y CA 0.021 58.121 58.100 -0.000 0.000 1.372 308 Y CB 0.875 39.336 38.460 -0.000 0.000 1.253 308 Y HN 0.187 nan 8.280 nan 0.000 0.536 309 V N 4.298 124.322 119.914 0.184 0.000 2.715 309 V HA 0.427 4.547 4.120 0.000 0.000 0.310 309 V C -0.386 175.760 176.094 0.087 0.000 1.054 309 V CA -1.385 60.975 62.300 0.101 0.000 0.928 309 V CB 1.853 33.712 31.823 0.060 0.000 1.007 309 V HN 0.712 nan 8.190 nan 0.000 0.437 310 K N 2.470 122.903 120.400 0.054 0.000 2.168 310 K HA 0.655 4.975 4.320 0.000 0.000 0.239 310 K C -0.756 175.859 176.600 0.025 0.000 0.999 310 K CA -0.935 55.372 56.287 0.034 0.000 0.900 310 K CB 1.484 33.996 32.500 0.020 0.000 1.111 310 K HN 0.380 nan 8.250 nan 0.000 0.452 311 Q N 1.543 121.353 119.800 0.017 0.000 2.256 311 Q HA 0.268 4.608 4.340 0.000 0.000 0.257 311 Q C -0.951 175.055 176.000 0.009 0.000 0.936 311 Q CA -0.692 55.119 55.803 0.013 0.000 0.903 311 Q CB 1.646 30.390 28.738 0.010 0.000 1.263 311 Q HN 0.606 nan 8.270 nan 0.000 0.440 312 N N 1.270 119.974 118.700 0.008 0.000 2.530 312 N HA 0.128 4.868 4.740 0.000 0.000 0.273 312 N C -0.258 175.254 175.510 0.004 0.000 1.173 312 N CA 0.000 53.054 53.050 0.006 0.000 0.967 312 N CB 0.768 39.259 38.487 0.006 0.000 1.109 312 N HN 0.448 nan 8.380 nan 0.000 0.453 313 T N -0.571 113.985 114.554 0.002 0.000 2.851 313 T HA 0.394 4.744 4.350 0.000 0.000 0.298 313 T C 0.621 175.322 174.700 0.001 0.000 0.977 313 T CA -0.688 61.412 62.100 0.001 0.000 1.126 313 T CB 0.297 69.165 68.868 -0.000 0.000 0.916 313 T HN 0.220 nan 8.240 nan 0.000 0.529 314 L N 2.254 123.478 121.223 0.001 0.000 2.399 314 L HA 0.453 4.793 4.340 0.000 0.000 0.266 314 L C 0.809 177.679 176.870 0.001 0.000 1.114 314 L CA -0.983 53.857 54.840 0.001 0.000 0.804 314 L CB 1.019 43.079 42.059 0.001 0.000 1.146 314 L HN 0.677 nan 8.230 nan 0.000 0.451 315 K N 2.206 122.607 120.400 0.001 0.000 2.205 315 K HA 0.404 4.724 4.320 0.000 0.000 0.279 315 K C -0.458 176.142 176.600 0.000 0.000 1.027 315 K CA -0.589 55.698 56.287 0.000 0.000 0.932 315 K CB 0.800 33.300 32.500 0.001 0.000 1.032 315 K HN 0.449 nan 8.250 nan 0.000 0.466 316 L N 2.540 123.763 121.223 0.000 0.000 2.476 316 L HA 0.120 4.461 4.340 0.000 0.000 0.264 316 L C 0.540 177.410 176.870 0.000 0.000 1.224 316 L CA -0.486 54.354 54.840 0.000 0.000 0.821 316 L CB 0.580 42.639 42.059 -0.000 0.000 1.101 316 L HN 0.759 nan 8.230 nan 0.000 0.488 317 A N 1.725 124.545 122.820 0.000 0.000 2.488 317 A HA 0.440 4.760 4.320 0.000 0.000 0.249 317 A C 0.109 177.693 177.584 0.000 0.000 1.083 317 A CA 0.051 52.088 52.037 0.000 0.000 0.768 317 A CB 0.060 19.060 19.000 0.000 0.000 1.017 317 A HN 0.749 nan 8.150 nan 0.000 0.496 318 T N 0.000 114.554 114.554 0.000 0.000 0.000 318 T HA 0.000 4.350 4.350 0.000 0.000 0.000 318 T CA 0.000 62.100 62.100 0.000 0.000 0.000 318 T CB 0.000 68.868 68.868 0.000 0.000 0.000 318 T HN 0.000 nan 8.240 nan 0.000 0.000