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 1vyj_1_F DATA FIRST_RESID 1 DATA SEQUENCE SAVLQKKITD YFHPKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 A N 0.333 123.154 122.820 0.003 0.000 2.443 2 A HA 1.021 5.341 4.320 -0.000 0.000 0.278 2 A C -1.174 176.413 177.584 0.004 0.000 1.252 2 A CA -0.373 51.666 52.037 0.003 0.000 0.816 2 A CB 1.301 20.303 19.000 0.003 0.000 1.369 2 A HN 2.054 nan 8.150 nan 0.000 0.446 3 V N -2.642 117.274 119.914 0.005 0.000 2.705 3 V HA 0.451 4.571 4.120 -0.000 0.000 0.251 3 V C -1.484 174.614 176.094 0.007 0.000 1.810 3 V CA -0.694 61.610 62.300 0.007 0.000 0.845 3 V CB -0.242 31.585 31.823 0.005 0.000 1.357 3 V HN 1.849 nan 8.190 nan 0.000 0.462 4 L N -0.208 121.021 121.223 0.010 0.000 2.455 4 L HA 0.934 5.274 4.340 -0.000 0.000 0.264 4 L C -0.337 176.542 176.870 0.016 0.000 0.968 4 L CA -1.010 53.835 54.840 0.010 0.000 0.827 4 L CB 1.876 43.939 42.059 0.006 0.000 1.317 4 L HN 0.765 nan 8.230 nan 0.000 0.407 5 Q N 2.846 122.655 119.800 0.014 0.000 2.244 5 Q HA 0.188 4.528 4.340 -0.000 0.000 0.278 5 Q C -0.419 175.600 176.000 0.031 0.000 1.093 5 Q CA 0.587 56.403 55.803 0.021 0.000 0.916 5 Q CB 0.438 29.184 28.738 0.014 0.000 1.159 5 Q HN 0.443 nan 8.270 nan 0.000 0.384 6 K N 3.088 123.523 120.400 0.059 0.000 2.140 6 K HA 0.362 4.681 4.320 -0.000 0.000 0.237 6 K C -0.397 176.260 176.600 0.095 0.000 1.045 6 K CA -0.246 56.095 56.287 0.090 0.000 0.896 6 K CB 0.479 33.100 32.500 0.202 0.000 1.122 6 K HN 0.510 nan 8.250 nan 0.000 0.503 7 K N 0.347 120.813 120.400 0.111 0.000 2.426 7 K HA 0.317 4.637 4.320 -0.000 0.000 0.251 7 K C 1.142 177.817 176.600 0.125 0.000 0.941 7 K CA -0.659 55.672 56.287 0.074 0.000 0.808 7 K CB 1.516 34.031 32.500 0.024 0.000 1.265 7 K HN 0.197 nan 8.250 nan 0.000 0.432 8 I N 1.506 122.124 120.570 0.079 0.000 2.361 8 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 8 I C 2.054 178.218 176.117 0.079 0.000 1.133 8 I CA 1.903 63.234 61.300 0.052 0.000 1.413 8 I CB -0.938 37.092 38.000 0.050 0.000 1.073 8 I HN 0.837 nan 8.210 nan 0.000 0.424 9 T N -2.334 112.258 114.554 0.063 0.000 3.051 9 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 9 T C 1.124 175.808 174.700 -0.026 0.000 1.127 9 T CA 0.769 62.890 62.100 0.035 0.000 1.107 9 T CB -0.359 68.499 68.868 -0.017 0.000 0.898 9 T HN 0.203 nan 8.240 nan 0.000 0.517 10 D N -0.042 120.314 120.400 -0.073 0.000 2.363 10 D HA 0.101 4.741 4.640 -0.000 0.000 0.226 10 D C 0.395 176.474 176.300 -0.368 0.000 1.020 10 D CA 0.605 54.444 54.000 -0.269 0.000 0.892 10 D CB 0.008 40.533 40.800 -0.458 0.000 0.900 10 D HN 0.615 nan 8.370 nan 0.000 0.531 11 Y N -1.672 118.656 120.300 0.046 0.000 2.728 11 Y HA 0.180 4.730 4.550 -0.001 0.000 0.267 11 Y C 0.096 175.991 175.900 -0.009 0.000 1.169 11 Y CA -0.442 57.573 58.100 -0.140 0.000 1.168 11 Y CB 0.687 38.834 38.460 -0.522 0.000 1.370 11 Y HN -0.252 nan 8.280 nan 0.000 0.482 12 F N 1.147 121.293 119.950 0.327 0.000 2.467 12 F HA 0.545 5.072 4.527 0.001 0.000 0.336 12 F C -0.070 175.996 175.800 0.443 0.000 1.123 12 F CA -1.679 56.458 58.000 0.229 0.000 0.964 12 F CB 0.672 39.762 39.000 0.150 0.000 1.136 12 F HN -0.058 nan 8.300 nan 0.000 0.447 13 H N 1.532 120.739 119.070 0.228 0.000 2.713 13 H HA 0.650 5.206 4.556 -0.001 0.000 0.340 13 H C -2.136 173.249 175.328 0.094 0.000 1.271 13 H CA -2.302 53.818 56.048 0.120 0.000 1.306 13 H CB 0.196 30.006 29.762 0.080 0.000 1.839 13 H HN 0.273 nan 8.280 nan 0.000 0.627 14 P HA 0.255 nan 4.420 nan 0.000 0.282 14 P C -0.535 176.815 177.300 0.084 0.000 1.249 14 P CA -0.598 62.566 63.100 0.107 0.000 0.806 14 P CB 0.870 32.609 31.700 0.065 0.000 0.984 15 K N 2.227 122.659 120.400 0.054 0.000 2.146 15 K HA 0.014 4.333 4.320 -0.000 0.000 0.220 15 K C 0.616 177.233 176.600 0.029 0.000 1.227 15 K CA -0.019 56.288 56.287 0.033 0.000 1.185 15 K CB -0.417 32.092 32.500 0.014 0.000 1.333 15 K HN 0.373 nan 8.250 nan 0.000 0.242 16 K N 0.000 120.422 120.400 0.037 0.000 2.780 16 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 16 K CA 0.000 56.304 56.287 0.029 0.000 0.838 16 K CB 0.000 32.521 32.500 0.035 0.000 1.064 16 K HN 0.000 nan 8.250 nan 0.000 0.543