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 1ky7_1_P DATA FIRST_RESID 322 DATA SEQUENCE SFFEDNFVP 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 322 S HA 0.000 nan 4.470 nan 0.000 0.327 322 S C 0.000 174.863 174.600 0.438 0.000 1.055 322 S CA 0.000 58.356 58.200 0.260 0.000 1.107 322 S CB 0.000 63.257 63.200 0.095 0.000 0.593 323 F N -0.031 119.790 119.950 -0.216 0.000 3.692 323 F HA 0.611 5.134 4.527 -0.006 0.000 0.410 323 F C -1.471 174.200 175.800 -0.216 0.000 1.124 323 F CA -1.516 56.392 58.000 -0.153 0.000 1.474 323 F CB -1.276 37.670 39.000 -0.089 0.000 2.346 323 F HN 0.356 nan 8.300 nan 0.000 0.789 324 F N 2.371 122.326 119.950 0.008 0.000 2.370 324 F HA 0.409 4.932 4.527 -0.006 0.000 0.324 324 F C 1.992 177.802 175.800 0.017 0.000 1.116 324 F CA -0.091 57.878 58.000 -0.052 0.000 1.123 324 F CB 1.190 40.178 39.000 -0.021 0.000 1.238 324 F HN 0.630 nan 8.300 nan 0.000 0.536 325 E N 0.096 120.410 120.200 0.190 0.000 2.077 325 E HA -0.142 4.204 4.350 -0.008 0.000 0.193 325 E C -0.056 176.625 176.600 0.135 0.000 0.989 325 E CA 1.281 57.763 56.400 0.136 0.000 0.800 325 E CB -0.200 29.557 29.700 0.094 0.000 0.746 325 E HN 0.668 nan 8.360 nan 0.000 0.452 326 D N -0.254 120.231 120.400 0.142 0.000 2.592 326 D HA 0.207 4.843 4.640 -0.008 0.000 0.263 326 D C -1.031 175.336 176.300 0.111 0.000 1.132 326 D CA -0.824 53.242 54.000 0.110 0.000 0.996 326 D CB 1.340 42.188 40.800 0.080 0.000 1.442 326 D HN -0.079 nan 8.370 nan 0.000 0.486 327 N N 0.310 119.064 118.700 0.090 0.000 2.295 327 N HA 0.150 4.885 4.740 -0.008 0.000 0.293 327 N C 0.070 175.642 175.510 0.103 0.000 1.040 327 N CA -0.487 52.613 53.050 0.084 0.000 0.840 327 N CB 2.033 40.567 38.487 0.078 0.000 1.468 327 N HN 0.352 nan 8.380 nan 0.000 0.478 328 F N 2.725 122.651 119.950 -0.041 0.000 2.069 328 F HA -0.083 4.442 4.527 -0.003 0.000 0.298 328 F C 0.755 176.543 175.800 -0.020 0.000 1.113 328 F CA 1.000 58.979 58.000 -0.035 0.000 1.214 328 F CB 0.027 38.996 39.000 -0.052 0.000 0.978 328 F HN 0.228 nan 8.300 nan 0.000 0.474 329 V N 4.236 124.067 119.914 -0.138 0.000 2.403 329 V HA 0.145 4.260 4.120 -0.008 0.000 0.265 329 V C -1.503 174.494 176.094 -0.161 0.000 1.034 329 V CA -1.385 60.763 62.300 -0.253 0.000 1.036 329 V CB -1.086 30.686 31.823 -0.085 0.000 1.032 329 V HN 0.193 nan 8.190 nan 0.000 0.478 330 P HA 0.000 nan 4.420 nan 0.000 0.216 330 P CA 0.000 63.031 63.100 -0.114 0.000 0.800 330 P CB 0.000 31.623 31.700 -0.128 0.000 0.726