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 1fyt_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 0.000 177.231 177.300 -0.115 0.000 1.155 306 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 306 P CB 0.000 31.605 31.700 -0.158 0.000 0.726 307 K N 1.031 121.363 120.400 -0.113 0.000 2.345 307 K HA 0.535 4.855 4.320 0.000 0.000 0.255 307 K C -1.095 175.459 176.600 -0.077 0.000 0.934 307 K CA -0.640 55.610 56.287 -0.061 0.000 0.801 307 K CB 0.956 33.449 32.500 -0.011 0.000 1.137 307 K HN 0.369 nan 8.250 nan 0.000 0.424 308 Y N 1.552 121.852 120.300 -0.000 0.000 2.397 308 Y HA 0.182 4.732 4.550 -0.000 0.000 0.335 308 Y C 0.141 176.041 175.900 -0.000 0.000 1.213 308 Y CA -0.063 58.037 58.100 -0.000 0.000 1.391 308 Y CB 1.258 39.718 38.460 -0.000 0.000 1.293 308 Y HN 0.164 nan 8.280 nan 0.000 0.557 309 V N 4.533 124.564 119.914 0.194 0.000 2.495 309 V HA 0.311 4.431 4.120 0.000 0.000 0.298 309 V C -0.291 175.856 176.094 0.088 0.000 1.031 309 V CA -1.270 61.093 62.300 0.104 0.000 0.871 309 V CB 1.563 33.425 31.823 0.064 0.000 0.988 309 V HN 0.726 nan 8.190 nan 0.000 0.432 310 K N 3.606 124.039 120.400 0.055 0.000 2.109 310 K HA 0.701 5.022 4.320 0.000 0.000 0.243 310 K C -0.647 175.968 176.600 0.025 0.000 1.006 310 K CA -0.779 55.526 56.287 0.031 0.000 0.917 310 K CB 1.349 33.860 32.500 0.018 0.000 1.081 310 K HN 0.443 nan 8.250 nan 0.000 0.468 311 Q N 1.617 121.426 119.800 0.015 0.000 2.316 311 Q HA 0.174 4.514 4.340 0.000 0.000 0.264 311 Q C -1.117 174.888 176.000 0.008 0.000 0.987 311 Q CA -0.704 55.106 55.803 0.012 0.000 0.852 311 Q CB 1.316 30.060 28.738 0.010 0.000 1.287 311 Q HN 0.759 nan 8.270 nan 0.000 0.448 312 N N 1.679 120.384 118.700 0.007 0.000 2.513 312 N HA 0.078 4.818 4.740 0.000 0.000 0.268 312 N C -0.551 174.961 175.510 0.003 0.000 1.180 312 N CA -0.116 52.937 53.050 0.005 0.000 0.948 312 N CB 0.937 39.428 38.487 0.005 0.000 1.083 312 N HN 0.657 nan 8.380 nan 0.000 0.455 313 T N -0.009 114.546 114.554 0.002 0.000 2.904 313 T HA 0.404 4.754 4.350 0.000 0.000 0.290 313 T C 0.411 175.111 174.700 0.001 0.000 1.018 313 T CA -0.778 61.322 62.100 0.001 0.000 1.075 313 T CB 0.502 69.370 68.868 -0.001 0.000 0.986 313 T HN 0.440 nan 8.240 nan 0.000 0.523 314 L N 1.995 123.219 121.223 0.001 0.000 2.322 314 L HA 0.507 4.847 4.340 0.000 0.000 0.279 314 L C 0.618 177.488 176.870 0.001 0.000 1.036 314 L CA -1.154 53.686 54.840 0.001 0.000 0.807 314 L CB 1.536 43.596 42.059 0.001 0.000 1.226 314 L HN 0.736 nan 8.230 nan 0.000 0.433 315 K N 1.891 122.291 120.400 0.001 0.000 2.270 315 K HA 0.272 4.592 4.320 0.000 0.000 0.276 315 K C -0.474 176.126 176.600 0.000 0.000 1.023 315 K CA -0.731 55.556 56.287 0.000 0.000 0.955 315 K CB 0.720 33.221 32.500 0.000 0.000 0.975 315 K HN 0.256 nan 8.250 nan 0.000 0.471 316 L N 2.757 123.980 121.223 -0.000 0.000 2.464 316 L HA 0.189 4.529 4.340 0.000 0.000 0.264 316 L C 0.312 177.182 176.870 0.000 0.000 1.199 316 L CA 0.346 55.186 54.840 -0.000 0.000 0.818 316 L CB 0.366 42.424 42.059 -0.000 0.000 1.102 316 L HN 0.820 nan 8.230 nan 0.000 0.473 317 A N 1.902 124.722 122.820 0.000 0.000 2.462 317 A HA 0.484 4.804 4.320 0.000 0.000 0.243 317 A C 0.397 177.981 177.584 0.000 0.000 1.076 317 A CA -0.073 51.964 52.037 0.000 0.000 0.773 317 A CB -0.158 18.842 19.000 0.000 0.000 1.010 317 A HN 0.771 nan 8.150 nan 0.000 0.493 318 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