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 1hqr_1_C DATA FIRST_RESID 406 DATA SEQUENCE VHFFKNIVTP 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 406 V HA 0.000 nan 4.120 nan 0.000 0.244 406 V C 0.000 176.138 176.094 0.074 0.000 1.182 406 V CA 0.000 62.287 62.300 -0.021 0.000 1.235 406 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 407 H N 0.595 119.693 119.070 0.048 0.000 2.935 407 H HA 0.325 4.881 4.556 0.000 0.000 0.376 407 H C -1.059 174.344 175.328 0.125 0.000 1.307 407 H CA 1.208 57.279 56.048 0.038 0.000 1.442 407 H CB 0.213 29.907 29.762 -0.114 0.000 1.427 407 H HN 0.429 nan 8.280 nan 0.000 0.615 408 F N 0.303 120.247 119.950 -0.009 0.000 2.561 408 F HA 0.221 4.749 4.527 0.001 0.000 0.313 408 F C -0.530 175.215 175.800 -0.092 0.000 1.126 408 F CA -0.692 57.288 58.000 -0.034 0.000 0.918 408 F CB 0.933 39.944 39.000 0.019 0.000 1.199 408 F HN 0.277 nan 8.300 nan 0.000 0.444 409 F N 3.411 123.419 119.950 0.097 0.000 2.443 409 F HA 0.287 4.814 4.527 0.000 0.000 0.353 409 F C 0.475 176.342 175.800 0.113 0.000 1.101 409 F CA -0.116 57.923 58.000 0.065 0.000 1.226 409 F CB 0.860 39.864 39.000 0.007 0.000 1.140 409 F HN 0.236 nan 8.300 nan 0.000 0.557 410 K N 3.340 123.905 120.400 0.276 0.000 2.185 410 K HA 0.286 4.606 4.320 0.001 0.000 0.269 410 K C -0.879 175.811 176.600 0.150 0.000 0.987 410 K CA -0.760 55.641 56.287 0.191 0.000 0.865 410 K CB 0.845 33.422 32.500 0.128 0.000 1.090 410 K HN 0.785 nan 8.250 nan 0.000 0.450 411 N N 3.564 122.335 118.700 0.119 0.000 2.456 411 N HA 0.198 4.939 4.740 0.001 0.000 0.296 411 N C -0.593 174.951 175.510 0.056 0.000 1.102 411 N CA -0.731 52.364 53.050 0.076 0.000 0.924 411 N CB 0.924 39.450 38.487 0.065 0.000 1.186 411 N HN 0.359 nan 8.380 nan 0.000 0.492 412 I N 2.733 123.327 120.570 0.039 0.000 2.406 412 I HA 0.063 4.233 4.170 0.001 0.000 0.293 412 I C 0.065 176.197 176.117 0.025 0.000 1.101 412 I CA -0.377 60.941 61.300 0.030 0.000 1.334 412 I CB 0.268 38.281 38.000 0.021 0.000 1.421 412 I HN 0.488 nan 8.210 nan 0.000 0.513 413 V N 7.094 127.024 119.914 0.026 0.000 2.540 413 V HA -0.039 4.081 4.120 0.001 0.000 0.297 413 V C 1.012 177.115 176.094 0.016 0.000 1.024 413 V CA -0.037 62.276 62.300 0.022 0.000 1.105 413 V CB 0.745 32.581 31.823 0.022 0.000 0.938 413 V HN 0.863 nan 8.190 nan 0.000 0.482 414 T N 5.496 120.058 114.554 0.014 0.000 2.749 414 T HA 0.551 4.902 4.350 0.001 0.000 0.295 414 T C -1.239 173.466 174.700 0.009 0.000 0.936 414 T CA -1.136 60.970 62.100 0.010 0.000 1.060 414 T CB 1.043 69.916 68.868 0.008 0.000 0.904 414 T HN 0.699 nan 8.240 nan 0.000 0.500 415 P HA 0.000 nan 4.420 nan 0.000 0.216 415 P CA 0.000 63.104 63.100 0.007 0.000 0.800 415 P CB 0.000 31.704 31.700 0.007 0.000 0.726