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 1s7x_1_F DATA FIRST_RESID 1 DATA SEQUENCE KAVFNFATM 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 0.000 176.626 176.600 0.043 0.000 0.988 1 K CA 0.000 56.309 56.287 0.036 0.000 0.838 1 K CB 0.000 32.524 32.500 0.041 0.000 1.064 2 A N 2.231 125.086 122.820 0.057 0.000 2.340 2 A HA 0.426 4.746 4.320 0.000 0.000 0.268 2 A C 0.063 177.702 177.584 0.093 0.000 1.100 2 A CA -0.425 51.651 52.037 0.064 0.000 0.803 2 A CB 1.075 20.114 19.000 0.066 0.000 1.043 2 A HN 0.442 nan 8.150 nan 0.000 0.488 3 V N 1.973 121.924 119.914 0.061 0.000 3.139 3 V HA 0.442 4.562 4.120 0.000 0.000 0.307 3 V C -0.350 175.830 176.094 0.143 0.000 1.095 3 V CA 0.502 62.824 62.300 0.036 0.000 1.160 3 V CB 0.339 32.149 31.823 -0.021 0.000 1.003 3 V HN 0.886 nan 8.190 nan 0.000 0.489 4 F N 3.857 123.826 119.950 0.031 0.000 2.520 4 F HA 0.611 5.138 4.527 -0.000 0.000 0.322 4 F C -0.250 175.591 175.800 0.068 0.000 1.103 4 F CA -1.139 56.887 58.000 0.043 0.000 0.926 4 F CB 0.794 39.819 39.000 0.042 0.000 1.154 4 F HN 0.502 nan 8.300 nan 0.000 0.453 5 N N 2.137 120.948 118.700 0.184 0.000 2.463 5 N HA 0.317 5.057 4.740 0.000 0.000 0.270 5 N C -0.700 174.940 175.510 0.216 0.000 1.205 5 N CA -0.720 52.398 53.050 0.112 0.000 0.974 5 N CB 1.051 39.599 38.487 0.102 0.000 1.197 5 N HN 0.592 nan 8.380 nan 0.000 0.504 6 F N 0.970 120.913 119.950 -0.013 0.000 2.705 6 F HA 0.528 5.055 4.527 0.000 0.000 0.163 6 F C 0.503 176.321 175.800 0.029 0.000 1.132 6 F CA -0.390 57.615 58.000 0.008 0.000 0.927 6 F CB -0.563 38.416 39.000 -0.035 0.000 2.137 6 F HN 0.425 nan 8.300 nan 0.000 0.649 7 A N 0.723 123.483 122.820 -0.099 0.000 2.483 7 A HA 0.383 4.703 4.320 0.000 0.000 0.238 7 A C 0.080 177.662 177.584 -0.003 0.000 1.070 7 A CA 0.195 52.156 52.037 -0.126 0.000 0.770 7 A CB -0.884 18.060 19.000 -0.093 0.000 1.008 7 A HN 0.635 nan 8.150 nan 0.000 0.497 8 T N 1.170 115.710 114.554 -0.022 0.000 2.813 8 T HA 0.444 4.794 4.350 0.000 0.000 0.297 8 T C 0.705 175.411 174.700 0.009 0.000 1.036 8 T CA -0.332 61.769 62.100 0.002 0.000 1.044 8 T CB 0.120 68.984 68.868 -0.007 0.000 0.993 8 T HN 0.546 nan 8.240 nan 0.000 0.535 9 M N 0.000 119.608 119.600 0.014 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.309 55.300 0.015 0.000 0.988 9 M CB 0.000 32.608 32.600 0.014 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411