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 2df6_1_C DATA FIRST_RESID 180 DATA SEQUENCE PPVIAPRPEH TKSIYTRS 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 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P C 0.000 177.301 177.300 0.001 0.000 1.155 180 P CA 0.000 63.100 63.100 0.001 0.000 0.800 180 P CB 0.000 31.700 31.700 0.000 0.000 0.726 181 P HA 0.220 nan 4.420 nan 0.000 0.270 181 P C -0.368 176.933 177.300 0.002 0.000 1.223 181 P CA -0.185 62.916 63.100 0.002 0.000 0.785 181 P CB 0.344 32.045 31.700 0.002 0.000 0.923 182 V N 2.170 122.086 119.914 0.002 0.000 2.572 182 V HA 0.057 4.176 4.120 -0.000 0.000 0.291 182 V C 0.887 176.983 176.094 0.002 0.000 1.039 182 V CA -0.105 62.196 62.300 0.002 0.000 1.055 182 V CB 0.086 31.911 31.823 0.003 0.000 0.969 182 V HN 0.347 nan 8.190 nan 0.000 0.482 183 I N 4.793 125.363 120.570 0.001 0.000 2.312 183 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 183 I C 0.861 176.978 176.117 0.000 0.000 1.031 183 I CA -0.151 61.149 61.300 -0.000 0.000 1.293 183 I CB 1.162 39.161 38.000 -0.002 0.000 1.403 183 I HN 0.728 nan 8.210 nan 0.000 0.484 184 A N 8.486 131.307 122.820 0.001 0.000 2.425 184 A HA 0.423 4.743 4.320 -0.000 0.000 0.242 184 A C -2.224 175.358 177.584 -0.003 0.000 1.077 184 A CA -0.860 51.179 52.037 0.002 0.000 0.781 184 A CB -0.500 18.505 19.000 0.007 0.000 1.020 184 A HN 0.474 nan 8.150 nan 0.000 0.494 185 P HA 0.147 nan 4.420 nan 0.000 0.269 185 P C -0.300 176.988 177.300 -0.019 0.000 1.209 185 P CA -0.269 62.826 63.100 -0.007 0.000 0.776 185 P CB 0.373 32.072 31.700 -0.002 0.000 0.876 186 R N 3.344 123.827 120.500 -0.028 0.000 2.480 186 R HA 0.097 4.437 4.340 -0.000 0.000 0.303 186 R C -2.144 174.112 176.300 -0.072 0.000 0.985 186 R CA -1.019 55.048 56.100 -0.055 0.000 1.051 186 R CB -0.868 29.404 30.300 -0.047 0.000 0.935 186 R HN 0.393 nan 8.270 nan 0.000 0.410 187 P HA 0.049 nan 4.420 nan 0.000 0.275 187 P C 0.534 177.734 177.300 -0.165 0.000 1.228 187 P CA -0.249 62.768 63.100 -0.138 0.000 0.786 187 P CB 0.716 32.243 31.700 -0.288 0.000 0.927 188 E N 1.929 122.115 120.200 -0.023 0.000 2.160 188 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 188 E C 1.516 178.114 176.600 -0.002 0.000 0.991 188 E CA 1.567 57.967 56.400 -0.001 0.000 0.810 188 E CB -0.615 29.113 29.700 0.046 0.000 0.742 188 E HN 0.536 nan 8.360 nan 0.000 0.466 189 H N -1.256 117.818 119.070 0.005 0.000 2.567 189 H HA 0.041 4.597 4.556 -0.000 0.000 0.276 189 H C 1.128 176.462 175.328 0.011 0.000 1.016 189 H CA 1.534 57.586 56.048 0.007 0.000 1.186 189 H CB -0.492 29.274 29.762 0.006 0.000 1.351 189 H HN 0.276 nan 8.280 nan 0.000 0.605 190 T N -2.540 111.832 114.554 -0.303 0.000 3.054 190 T HA 0.225 4.575 4.350 -0.000 0.000 0.255 190 T C 0.595 175.248 174.700 -0.079 0.000 1.035 190 T CA -0.594 61.392 62.100 -0.189 0.000 0.941 190 T CB 0.637 69.357 68.868 -0.247 0.000 1.026 190 T HN 0.145 nan 8.240 nan 0.000 0.533 191 K N 1.800 122.164 120.400 -0.061 0.000 2.090 191 K HA 0.666 4.986 4.320 -0.000 0.000 0.249 191 K C -0.068 176.533 176.600 0.000 0.000 0.995 191 K CA -0.548 55.725 56.287 -0.023 0.000 0.914 191 K CB 1.450 33.933 32.500 -0.027 0.000 1.057 191 K HN 0.390 nan 8.250 nan 0.000 0.462 192 S N -0.410 115.292 115.700 0.004 0.000 2.752 192 S HA 0.225 4.695 4.470 -0.000 0.000 0.284 192 S C 0.857 175.403 174.600 -0.091 0.000 1.189 192 S CA -0.877 57.313 58.200 -0.016 0.000 0.835 192 S CB 0.309 63.548 63.200 0.065 0.000 1.192 192 S HN 0.598 nan 8.310 nan 0.000 0.506 193 I N -0.829 119.598 120.570 -0.239 0.000 2.850 193 I HA 0.000 4.170 4.170 -0.000 0.000 0.266 193 I C 1.150 177.044 176.117 -0.372 0.000 1.257 193 I CA 1.301 62.401 61.300 -0.332 0.000 1.465 193 I CB -1.924 35.804 38.000 -0.453 0.000 1.091 193 I HN 0.715 nan 8.210 nan 0.000 0.467 194 Y N 2.049 122.346 120.300 -0.006 0.000 2.546 194 Y HA 0.100 4.650 4.550 -0.000 0.000 0.287 194 Y C 1.191 177.085 175.900 -0.010 0.000 1.158 194 Y CA 0.110 58.206 58.100 -0.007 0.000 1.307 194 Y CB -0.162 38.294 38.460 -0.007 0.000 1.036 194 Y HN 0.081 nan 8.280 nan 0.000 0.532 195 T N 3.179 117.776 114.554 0.071 0.000 4.104 195 T HA 0.179 4.528 4.350 -0.000 0.000 0.285 195 T C 0.114 174.827 174.700 0.021 0.000 1.346 195 T CA -0.254 61.871 62.100 0.042 0.000 1.158 195 T CB -0.713 68.162 68.868 0.012 0.000 1.290 195 T HN 0.158 nan 8.240 nan 0.000 0.975 196 R N 1.164 121.686 120.500 0.037 0.000 2.407 196 R HA 0.675 5.014 4.340 -0.000 0.000 0.303 196 R C 0.214 176.526 176.300 0.019 0.000 0.981 196 R CA -0.553 55.560 56.100 0.022 0.000 0.905 196 R CB 1.419 31.738 30.300 0.033 0.000 1.099 196 R HN 0.294 nan 8.270 nan 0.000 0.459 197 S N 0.000 115.706 115.700 0.010 0.000 0.000 197 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 197 S CA 0.000 58.204 58.200 0.007 0.000 0.000 197 S CB 0.000 63.202 63.200 0.003 0.000 0.000 197 S HN 0.000 nan 8.310 nan 0.000 0.000