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 2z3f_1_K DATA FIRST_RESID 504 DATA SEQUENCE RIAPTPV 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 504 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 504 R C 0.000 176.300 176.300 -0.000 0.000 0.893 504 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 504 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 505 I N -0.114 120.456 120.570 -0.000 0.000 3.279 505 I HA 0.945 5.115 4.170 -0.000 0.000 0.315 505 I C -1.202 174.915 176.117 -0.000 0.000 1.187 505 I CA -1.341 59.959 61.300 -0.000 0.000 0.953 505 I CB 2.364 40.364 38.000 -0.000 0.000 1.279 505 I HN 0.712 8.922 8.210 -0.000 0.000 0.465 506 A N 2.244 125.064 122.820 -0.000 0.000 2.340 506 A HA 0.923 5.243 4.320 -0.000 0.000 0.331 506 A C -2.562 175.022 177.584 -0.000 0.000 1.140 506 A CA -1.386 50.651 52.037 -0.000 0.000 0.801 506 A CB 0.339 19.339 19.000 -0.000 0.000 1.234 506 A HN 0.685 8.835 8.150 -0.000 0.000 0.469 507 P HA 0.379 4.799 4.420 -0.000 0.000 0.278 507 P C -0.476 176.824 177.300 -0.000 0.000 1.238 507 P CA -0.012 63.088 63.100 -0.000 0.000 0.794 507 P CB 0.977 32.677 31.700 -0.000 0.000 0.955 508 T N 0.012 114.566 114.554 -0.000 0.000 2.749 508 T HA 0.558 4.908 4.350 -0.000 0.000 0.287 508 T C -2.004 172.696 174.700 -0.000 0.000 0.970 508 T CA -1.398 60.702 62.100 -0.000 0.000 0.980 508 T CB 0.076 68.944 68.868 -0.000 0.000 0.924 508 T HN 0.199 8.439 8.240 -0.000 0.000 0.456 509 P HA 0.648 5.068 4.420 -0.000 0.000 0.277 509 P C -0.747 176.553 177.300 -0.000 0.000 1.276 509 P CA -0.723 62.377 63.100 -0.000 0.000 0.788 509 P CB 0.491 32.191 31.700 -0.000 0.000 1.114 510 V N 0.000 119.914 119.914 -0.000 0.000 2.409 510 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 510 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 510 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 510 V HN 0.000 8.190 8.190 -0.000 0.000 0.556