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 3k6g_1_F DATA FIRST_RESID 281 DATA SEQUENCE TTIGXXTLKA AFKTLSGAQD SEAAFAKLDQ KDL 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 281 T HA 0.000 nan 4.350 nan 0.000 0.228 281 T C 0.000 174.707 174.700 0.012 0.000 1.109 281 T CA 0.000 62.106 62.100 0.010 0.000 1.349 281 T CB 0.000 68.874 68.868 0.010 0.000 0.612 282 T N 3.444 118.005 114.554 0.013 0.000 2.848 282 T HA 0.593 4.943 4.350 -0.000 0.000 0.285 282 T C -0.050 174.661 174.700 0.019 0.000 0.995 282 T CA -0.606 61.503 62.100 0.016 0.000 0.970 282 T CB 0.909 69.785 68.868 0.014 0.000 0.976 282 T HN 0.502 nan 8.240 nan 0.000 0.441 283 I N 3.143 123.728 120.570 0.025 0.000 2.297 283 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 283 I C 1.433 177.570 176.117 0.034 0.000 1.033 283 I CA -0.538 60.780 61.300 0.030 0.000 1.253 283 I CB 0.783 38.807 38.000 0.039 0.000 1.396 283 I HN 0.722 nan 8.210 nan 0.000 0.476 288 L N 2.529 123.758 121.223 0.009 0.000 2.083 288 L HA 0.245 4.585 4.340 -0.000 0.000 0.209 288 L C 2.234 179.092 176.870 -0.021 0.000 1.083 288 L CA 2.184 57.062 54.840 0.063 0.000 0.752 288 L CB -0.310 41.842 42.059 0.155 0.000 0.899 288 L HN 0.194 nan 8.230 nan 0.000 0.433 289 K N -0.789 119.428 120.400 -0.306 0.000 2.025 289 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 289 K C 2.009 178.427 176.600 -0.303 0.000 1.049 289 K CA 1.269 57.067 56.287 -0.815 0.000 0.933 289 K CB -0.234 31.662 32.500 -1.006 0.000 0.714 289 K HN 0.400 nan 8.250 nan 0.000 0.438 290 A N 1.190 123.907 122.820 -0.171 0.000 1.883 290 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 290 A C 2.354 179.915 177.584 -0.037 0.000 1.186 290 A CA 1.989 53.975 52.037 -0.085 0.000 0.624 290 A CB -0.919 18.045 19.000 -0.060 0.000 0.822 290 A HN 0.506 nan 8.150 nan 0.000 0.444 291 A N -1.043 121.773 122.820 -0.006 0.000 1.865 291 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 291 A C 2.093 179.710 177.584 0.054 0.000 1.191 291 A CA 1.740 53.794 52.037 0.028 0.000 0.623 291 A CB -0.837 18.196 19.000 0.056 0.000 0.826 291 A HN 0.757 nan 8.150 nan 0.000 0.444 292 F N 0.860 120.794 119.950 -0.028 0.000 2.095 292 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 292 F C 2.120 177.921 175.800 0.002 0.000 1.104 292 F CA 2.276 60.291 58.000 0.025 0.000 1.232 292 F CB -0.169 38.907 39.000 0.127 0.000 0.987 292 F HN 0.138 nan 8.300 nan 0.000 0.475 293 K N -0.638 119.748 120.400 -0.024 0.000 2.211 293 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 293 K C 1.931 178.439 176.600 -0.153 0.000 1.050 293 K CA 1.634 57.855 56.287 -0.110 0.000 0.945 293 K CB -0.408 32.085 32.500 -0.012 0.000 0.732 293 K HN 0.277 nan 8.250 nan 0.000 0.451 294 T N 1.604 116.089 114.554 -0.114 0.000 2.812 294 T HA -0.029 4.321 4.350 -0.000 0.000 0.264 294 T C 1.726 176.352 174.700 -0.124 0.000 1.042 294 T CA 0.951 62.995 62.100 -0.093 0.000 1.140 294 T CB 0.002 68.835 68.868 -0.057 0.000 0.870 294 T HN 0.115 nan 8.240 nan 0.000 0.445 295 L N 0.643 121.766 121.223 -0.167 0.000 2.446 295 L HA 0.209 4.549 4.340 -0.000 0.000 0.219 295 L C 1.428 178.144 176.870 -0.258 0.000 1.116 295 L CA -0.113 54.624 54.840 -0.171 0.000 0.844 295 L CB -0.115 41.871 42.059 -0.121 0.000 0.970 295 L HN 0.112 nan 8.230 nan 0.000 0.457 296 S N 0.145 115.572 115.700 -0.455 0.000 2.564 296 S HA 0.241 4.711 4.470 -0.000 0.000 0.278 296 S C 1.127 175.584 174.600 -0.238 0.000 1.333 296 S CA -0.059 57.841 58.200 -0.501 0.000 1.048 296 S CB 1.422 64.064 63.200 -0.929 0.000 0.900 296 S HN 0.296 nan 8.310 nan 0.000 0.505 297 G N 2.621 111.331 108.800 -0.150 0.000 3.233 297 G HA2 0.469 4.429 3.960 -0.000 0.000 0.234 297 G HA3 0.469 4.429 3.960 -0.000 0.000 0.234 297 G C 0.401 175.273 174.900 -0.045 0.000 1.137 297 G CA 0.241 45.294 45.100 -0.079 0.000 0.763 297 G HN 1.023 nan 8.290 nan 0.000 0.549 298 A N -0.016 122.779 122.820 -0.042 0.000 2.498 298 A HA 0.302 4.622 4.320 -0.000 0.000 0.239 298 A C 1.279 178.871 177.584 0.013 0.000 1.068 298 A CA 0.103 52.148 52.037 0.014 0.000 0.766 298 A CB 0.481 19.526 19.000 0.076 0.000 1.003 298 A HN 0.345 nan 8.150 nan 0.000 0.497 299 Q N -0.176 119.638 119.800 0.023 0.000 2.167 299 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 299 Q C -0.303 175.715 176.000 0.029 0.000 0.970 299 Q CA 1.632 57.447 55.803 0.019 0.000 0.855 299 Q CB 0.202 28.952 28.738 0.020 0.000 0.911 299 Q HN 0.799 nan 8.270 nan 0.000 0.438 300 D N -0.936 119.494 120.400 0.049 0.000 2.400 300 D HA 0.077 4.717 4.640 -0.000 0.000 0.272 300 D C 0.343 176.709 176.300 0.109 0.000 1.220 300 D CA 0.004 54.042 54.000 0.064 0.000 0.897 300 D CB 0.712 41.547 40.800 0.057 0.000 1.134 300 D HN 0.152 nan 8.370 nan 0.000 0.507 301 S N 1.999 117.769 115.700 0.117 0.000 2.399 301 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 301 S C 1.686 176.474 174.600 0.314 0.000 1.022 301 S CA 0.908 59.243 58.200 0.225 0.000 0.983 301 S CB 0.042 63.305 63.200 0.105 0.000 0.803 301 S HN 0.367 nan 8.310 nan 0.000 0.480 302 E N 2.490 122.801 120.200 0.185 0.000 2.077 302 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 302 E C 2.056 178.766 176.600 0.183 0.000 0.989 302 E CA 1.468 57.969 56.400 0.169 0.000 0.800 302 E CB -0.861 28.895 29.700 0.094 0.000 0.746 302 E HN 0.590 nan 8.360 nan 0.000 0.452 303 A N 0.765 123.668 122.820 0.138 0.000 1.898 303 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 303 A C 2.457 180.104 177.584 0.106 0.000 1.181 303 A CA 1.944 54.042 52.037 0.102 0.000 0.620 303 A CB -1.053 17.991 19.000 0.074 0.000 0.819 303 A HN 0.395 nan 8.150 nan 0.000 0.442 304 A N -1.139 121.781 122.820 0.166 0.000 1.908 304 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 304 A C 2.067 179.668 177.584 0.029 0.000 1.181 304 A CA 1.717 53.854 52.037 0.167 0.000 0.627 304 A CB -0.738 18.475 19.000 0.355 0.000 0.818 304 A HN 0.673 nan 8.150 nan 0.000 0.445 305 F N 0.792 120.674 119.950 -0.114 0.000 2.146 305 F HA -0.008 4.519 4.527 0.000 0.000 0.298 305 F C 2.529 178.204 175.800 -0.208 0.000 1.096 305 F CA 1.125 58.891 58.000 -0.390 0.000 1.275 305 F CB -0.385 38.457 39.000 -0.262 0.000 1.008 305 F HN 0.246 nan 8.300 nan 0.000 0.480 306 A N 0.301 123.128 122.820 0.012 0.000 1.940 306 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 306 A C 2.229 179.725 177.584 -0.147 0.000 1.176 306 A CA 1.918 53.923 52.037 -0.053 0.000 0.631 306 A CB -0.677 18.346 19.000 0.038 0.000 0.814 306 A HN 0.467 nan 8.150 nan 0.000 0.446 307 K N -0.385 119.945 120.400 -0.117 0.000 2.097 307 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 307 K C 1.782 178.272 176.600 -0.182 0.000 1.050 307 K CA 1.222 57.442 56.287 -0.112 0.000 0.938 307 K CB -0.346 32.119 32.500 -0.058 0.000 0.718 307 K HN 0.474 nan 8.250 nan 0.000 0.442 308 L N 0.733 121.778 121.223 -0.297 0.000 2.093 308 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 308 L C 2.160 178.811 176.870 -0.365 0.000 1.085 308 L CA 1.133 55.764 54.840 -0.350 0.000 0.755 308 L CB -0.374 41.372 42.059 -0.521 0.000 0.904 308 L HN 0.205 nan 8.230 nan 0.000 0.435 309 D N -0.381 119.746 120.400 -0.455 0.000 2.149 309 D HA -0.228 4.412 4.640 -0.000 0.000 0.201 309 D C 2.227 178.409 176.300 -0.196 0.000 0.972 309 D CA 0.979 54.767 54.000 -0.354 0.000 0.835 309 D CB 0.159 40.733 40.800 -0.377 0.000 0.966 309 D HN 0.276 nan 8.370 nan 0.000 0.476 310 Q N -0.425 119.278 119.800 -0.161 0.000 2.123 310 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 310 Q C -0.045 175.903 176.000 -0.086 0.000 0.966 310 Q CA 0.637 56.380 55.803 -0.100 0.000 0.845 310 Q CB 0.181 28.873 28.738 -0.076 0.000 0.907 310 Q HN -0.050 nan 8.270 nan 0.000 0.439 311 K N 2.533 122.875 120.400 -0.097 0.000 2.172 311 K HA 0.188 4.508 4.320 -0.000 0.000 0.276 311 K C -0.771 175.784 176.600 -0.075 0.000 1.013 311 K CA -0.350 55.893 56.287 -0.075 0.000 0.913 311 K CB 1.173 33.633 32.500 -0.068 0.000 1.055 311 K HN 0.176 nan 8.250 nan 0.000 0.461 312 D N 1.939 122.305 120.400 -0.056 0.000 2.360 312 D HA 0.436 5.076 4.640 -0.000 0.000 0.242 312 D C 1.000 177.273 176.300 -0.046 0.000 1.184 312 D CA -0.021 53.949 54.000 -0.050 0.000 0.930 312 D CB 0.550 41.328 40.800 -0.037 0.000 1.161 312 D HN 0.348 nan 8.370 nan 0.000 0.447 313 L N 0.000 121.198 121.223 -0.042 0.000 2.949 313 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 313 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 313 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 313 L HN 0.000 nan 8.230 nan 0.000 0.502