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 1kj2_1_Q DATA FIRST_RESID 1 DATA SEQUENCE KVITFIDL 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.583 176.600 -0.028 0.000 0.988 1 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 1 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 2 V N 4.339 124.236 119.914 -0.028 0.000 2.811 2 V HA 0.227 4.346 4.120 -0.002 0.000 0.302 2 V C 0.691 176.689 176.094 -0.160 0.000 1.063 2 V CA -0.193 62.076 62.300 -0.052 0.000 1.088 2 V CB 0.722 32.549 31.823 0.007 0.000 0.982 2 V HN 0.700 nan 8.190 nan 0.000 0.485 3 I N 4.503 124.912 120.570 -0.268 0.000 3.378 3 I HA 0.232 4.401 4.170 -0.002 0.000 0.284 3 I C 0.567 176.317 176.117 -0.612 0.000 1.157 3 I CA -0.071 61.005 61.300 -0.373 0.000 1.193 3 I CB 1.334 39.111 38.000 -0.371 0.000 1.461 3 I HN 0.861 nan 8.210 nan 0.000 0.674 4 T N 1.666 115.927 114.554 -0.489 0.000 2.799 4 T HA 0.440 4.789 4.350 -0.002 0.000 0.286 4 T C -0.628 173.762 174.700 -0.516 0.000 0.973 4 T CA -0.493 61.355 62.100 -0.420 0.000 1.035 4 T CB 0.616 69.376 68.868 -0.180 0.000 0.932 4 T HN 0.204 nan 8.240 nan 0.000 0.469 5 F N 2.840 122.790 119.950 -0.000 0.000 2.404 5 F HA 0.477 5.004 4.527 -0.000 0.000 0.345 5 F C 1.080 176.880 175.800 -0.000 0.000 1.110 5 F CA -1.768 56.233 58.000 -0.000 0.000 1.130 5 F CB 0.410 39.410 39.000 -0.000 0.000 1.129 5 F HN 0.643 nan 8.300 nan 0.000 0.500 6 I N -0.967 119.702 120.570 0.165 0.000 3.545 6 I HA 0.476 4.645 4.170 -0.002 0.000 0.207 6 I C -0.344 175.832 176.117 0.099 0.000 1.437 6 I CA -0.617 60.740 61.300 0.095 0.000 0.700 6 I CB 0.434 38.470 38.000 0.060 0.000 1.832 6 I HN 0.228 nan 8.210 nan 0.000 0.908 7 D N 0.541 120.978 120.400 0.062 0.000 2.269 7 D HA 0.592 5.231 4.640 -0.002 0.000 0.244 7 D C -0.305 176.016 176.300 0.034 0.000 0.992 7 D CA -0.382 53.645 54.000 0.045 0.000 0.894 7 D CB 2.227 43.045 40.800 0.031 0.000 1.248 7 D HN 0.365 nan 8.370 nan 0.000 0.468 8 L N 0.000 121.236 121.223 0.022 0.000 2.949 8 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 8 L CA 0.000 54.848 54.840 0.014 0.000 0.813 8 L CB 0.000 42.060 42.059 0.003 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502