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 3jzr_1_P DATA FIRST_RESID 17 DATA SEQUENCE LTFEHWWAQL TS 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.841 176.870 -0.048 0.000 1.165 17 L CA 0.000 54.699 54.840 -0.236 0.000 0.813 17 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 18 T N -2.021 112.445 114.554 -0.147 0.000 2.860 18 T HA 0.098 4.410 4.350 -0.063 0.000 0.299 18 T C 0.975 175.772 174.700 0.162 0.000 1.045 18 T CA -0.099 62.035 62.100 0.058 0.000 1.071 18 T CB 1.031 69.921 68.868 0.037 0.000 0.985 18 T HN 0.142 nan 8.240 nan 0.000 0.537 19 F N 1.460 121.529 119.950 0.198 0.000 2.091 19 F HA -0.078 4.414 4.527 -0.059 0.000 0.299 19 F C 2.280 178.239 175.800 0.266 0.000 1.103 19 F CA 1.907 60.072 58.000 0.275 0.000 1.228 19 F CB -0.509 38.580 39.000 0.150 0.000 0.984 19 F HN 0.806 nan 8.300 nan 0.000 0.477 20 E N -1.247 118.897 120.200 -0.094 0.000 2.150 20 E HA -0.266 4.046 4.350 -0.063 0.000 0.193 20 E C 1.998 178.526 176.600 -0.120 0.000 0.985 20 E CA 1.183 57.483 56.400 -0.168 0.000 0.814 20 E CB -0.452 29.268 29.700 0.033 0.000 0.752 20 E HN 0.641 nan 8.360 nan 0.000 0.466 21 H N -0.168 118.772 119.070 -0.216 0.000 2.270 21 H HA -0.173 4.369 4.556 -0.023 0.000 0.299 21 H C 1.654 176.811 175.328 -0.285 0.000 1.077 21 H CA 2.188 58.043 56.048 -0.321 0.000 1.294 21 H CB -0.351 29.084 29.762 -0.545 0.000 1.371 21 H HN 0.176 nan 8.280 nan 0.000 0.491 22 W N -0.192 121.081 121.300 -0.045 0.000 2.335 22 W HA -0.225 4.411 4.660 -0.039 0.000 0.311 22 W C 2.637 179.049 176.519 -0.179 0.000 1.213 22 W CA 0.506 57.795 57.345 -0.094 0.000 1.274 22 W CB -0.639 28.837 29.460 0.027 0.000 1.148 22 W HN 0.328 nan 8.180 nan 0.000 0.498 23 W N 0.988 122.141 121.300 -0.244 0.000 2.363 23 W HA -0.216 4.403 4.660 -0.069 0.000 0.296 23 W C 2.147 178.549 176.519 -0.195 0.000 1.212 23 W CA 2.122 59.278 57.345 -0.314 0.000 1.260 23 W CB -0.567 28.472 29.460 -0.701 0.000 1.131 23 W HN -0.090 nan 8.180 nan 0.000 0.530 24 A N 0.487 123.243 122.820 -0.107 0.000 2.070 24 A HA -0.242 4.040 4.320 -0.063 0.000 0.220 24 A C 1.847 179.310 177.584 -0.202 0.000 1.159 24 A CA 1.594 53.548 52.037 -0.138 0.000 0.656 24 A CB -0.775 18.149 19.000 -0.127 0.000 0.800 24 A HN 0.544 nan 8.150 nan 0.000 0.453 25 Q N -0.894 118.773 119.800 -0.222 0.000 2.291 25 Q HA -0.039 4.263 4.340 -0.063 0.000 0.205 25 Q C 1.541 177.433 176.000 -0.179 0.000 0.970 25 Q CA 0.806 56.503 55.803 -0.176 0.000 0.876 25 Q CB -0.255 28.421 28.738 -0.103 0.000 0.935 25 Q HN 0.580 nan 8.270 nan 0.000 0.455 26 L N 0.485 121.542 121.223 -0.277 0.000 2.201 26 L HA -0.072 4.230 4.340 -0.063 0.000 0.212 26 L C 1.257 177.993 176.870 -0.223 0.000 1.105 26 L CA 1.068 55.727 54.840 -0.301 0.000 0.775 26 L CB -0.284 41.456 42.059 -0.531 0.000 0.913 26 L HN 0.161 nan 8.230 nan 0.000 0.440 27 T N -3.700 110.735 114.554 -0.198 0.000 2.797 27 T HA 0.580 4.892 4.350 -0.063 0.000 0.279 27 T C 0.238 174.883 174.700 -0.092 0.000 0.991 27 T CA -0.745 61.279 62.100 -0.126 0.000 0.979 27 T CB 1.720 70.528 68.868 -0.100 0.000 0.943 27 T HN -0.078 nan 8.240 nan 0.000 0.444 28 S N 0.000 115.659 115.700 -0.069 0.000 2.498 28 S HA 0.000 4.432 4.470 -0.063 0.000 0.327 28 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 28 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 28 S HN 0.000 nan 8.310 nan 0.000 0.517