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 1q0w_1_A DATA FIRST_RESID 255 DATA SEQUENCE YPEDEEELIR KAIELSLKES RNSA 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 255 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 255 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 255 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 255 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 256 P HA 0.236 4.688 4.420 0.053 0.000 0.237 256 P C -1.418 175.923 177.300 0.068 0.000 1.723 256 P CA 0.259 63.395 63.100 0.060 0.000 0.882 256 P CB -0.824 30.888 31.700 0.020 0.000 1.810 257 E N -0.342 119.915 120.200 0.094 0.000 4.230 257 E HA 0.132 4.511 4.350 0.049 0.000 0.218 257 E C -0.317 176.312 176.600 0.048 0.000 1.140 257 E CA -0.465 55.976 56.400 0.069 0.000 1.405 257 E CB 0.721 30.471 29.700 0.083 0.000 1.193 257 E HN -0.201 8.129 8.360 0.127 0.106 0.423 258 D N 1.390 121.814 120.400 0.040 0.000 2.182 258 D HA -0.349 4.529 4.640 0.022 -0.225 0.201 258 D C 2.025 178.333 176.300 0.013 0.000 0.986 258 D CA 3.018 57.033 54.000 0.024 0.000 0.847 258 D CB -0.366 40.447 40.800 0.022 0.000 0.942 258 D HN 0.284 8.680 8.370 0.043 0.000 0.467 259 E N -0.408 119.800 120.200 0.015 0.000 2.047 259 E HA -0.311 4.043 4.350 0.006 0.000 0.191 259 E C 2.220 178.823 176.600 0.006 0.000 0.987 259 E CA 2.953 59.358 56.400 0.009 0.000 0.799 259 E CB -0.473 29.234 29.700 0.011 0.000 0.752 259 E HN 0.182 8.529 8.360 0.020 0.024 0.449 260 E N -0.788 119.418 120.200 0.009 0.000 2.051 260 E HA -0.315 4.036 4.350 0.002 0.000 0.192 260 E C 2.178 178.773 176.600 -0.009 0.000 0.991 260 E CA 2.894 59.296 56.400 0.003 0.000 0.799 260 E CB -0.627 29.080 29.700 0.011 0.000 0.748 260 E HN -0.489 7.881 8.360 0.016 0.000 0.449 261 E N -0.277 119.914 120.200 -0.015 0.000 2.085 261 E HA -0.359 3.963 4.350 -0.046 0.000 0.194 261 E C 2.447 179.032 176.600 -0.024 0.000 0.994 261 E CA 2.646 59.026 56.400 -0.034 0.000 0.801 261 E CB -0.450 29.221 29.700 -0.048 0.000 0.743 261 E HN -0.351 8.006 8.360 -0.005 0.000 0.453 262 L N 0.562 121.777 121.223 -0.013 0.000 2.046 262 L HA -0.277 4.055 4.340 -0.012 0.000 0.208 262 L C 1.988 178.852 176.870 -0.010 0.000 1.077 262 L CA 2.780 57.614 54.840 -0.010 0.000 0.747 262 L CB -0.732 41.324 42.059 -0.004 0.000 0.896 262 L HN -0.213 8.005 8.230 -0.008 0.007 0.432 263 I N -1.362 119.203 120.570 -0.008 0.000 2.163 263 I HA -0.523 3.644 4.170 -0.006 0.000 0.243 263 I C 1.480 177.591 176.117 -0.011 0.000 1.085 263 I CA 4.389 65.685 61.300 -0.007 0.000 1.347 263 I CB 0.006 38.004 38.000 -0.005 0.000 1.044 263 I HN 0.029 8.154 8.210 -0.007 0.081 0.408 264 R N -1.415 119.076 120.500 -0.015 0.000 2.115 264 R HA -0.273 4.059 4.340 -0.015 0.000 0.230 264 R C 1.786 178.074 176.300 -0.019 0.000 1.111 264 R CA 2.550 58.639 56.100 -0.018 0.000 0.976 264 R CB -1.287 28.998 30.300 -0.025 0.000 0.870 264 R HN -0.206 8.054 8.270 -0.016 0.000 0.445 265 K N 1.088 121.475 120.400 -0.021 0.000 2.032 265 K HA -0.264 4.042 4.320 -0.023 0.000 0.209 265 K C 2.337 178.928 176.600 -0.014 0.000 1.048 265 K CA 3.576 59.851 56.287 -0.020 0.000 0.927 265 K CB -0.286 32.203 32.500 -0.019 0.000 0.712 265 K HN 0.246 8.286 8.250 -0.021 0.197 0.441 266 A N -1.042 121.771 122.820 -0.012 0.000 1.930 266 A HA -0.189 4.126 4.320 -0.008 0.000 0.217 266 A C 2.006 179.585 177.584 -0.009 0.000 1.175 266 A CA 2.897 54.929 52.037 -0.009 0.000 0.627 266 A CB -0.872 18.124 19.000 -0.007 0.000 0.815 266 A HN -0.260 7.882 8.150 -0.012 0.001 0.443 267 I N -1.124 119.440 120.570 -0.010 0.000 2.163 267 I HA -0.681 3.485 4.170 -0.007 0.000 0.243 267 I C 2.096 178.207 176.117 -0.010 0.000 1.085 267 I CA 4.320 65.615 61.300 -0.009 0.000 1.347 267 I CB -0.198 37.795 38.000 -0.010 0.000 1.044 267 I HN -0.273 7.820 8.210 -0.011 0.111 0.408 268 E N -0.599 119.594 120.200 -0.012 0.000 2.047 268 E HA -0.340 4.004 4.350 -0.011 0.000 0.191 268 E C 2.748 179.342 176.600 -0.010 0.000 0.987 268 E CA 3.170 59.563 56.400 -0.012 0.000 0.799 268 E CB -0.135 29.556 29.700 -0.015 0.000 0.752 268 E HN -0.097 8.254 8.360 -0.014 0.000 0.449 269 L N -1.150 120.067 121.223 -0.010 0.000 2.012 269 L HA -0.408 3.927 4.340 -0.008 0.000 0.210 269 L C 2.306 179.172 176.870 -0.006 0.000 1.073 269 L CA 3.176 58.011 54.840 -0.008 0.000 0.748 269 L CB -0.407 41.648 42.059 -0.008 0.000 0.891 269 L HN -0.275 7.949 8.230 -0.011 0.000 0.431 270 S N -1.161 114.536 115.700 -0.006 0.000 2.368 270 S HA -0.299 4.169 4.470 -0.005 0.000 0.224 270 S C 2.188 176.785 174.600 -0.005 0.000 1.029 270 S CA 3.419 61.616 58.200 -0.005 0.000 0.988 270 S CB -0.100 63.097 63.200 -0.005 0.000 0.838 270 S HN -0.126 8.180 8.310 -0.007 0.000 0.462 271 L N 0.986 122.206 121.223 -0.006 0.000 2.079 271 L HA -0.411 3.926 4.340 -0.005 0.000 0.210 271 L C 1.758 178.624 176.870 -0.005 0.000 1.081 271 L CA 2.968 57.804 54.840 -0.006 0.000 0.752 271 L CB -0.375 41.680 42.059 -0.006 0.000 0.896 271 L HN -0.252 7.974 8.230 -0.007 0.000 0.433 272 K N -2.951 117.446 120.400 -0.006 0.000 2.032 272 K HA -0.372 3.945 4.320 -0.005 0.000 0.209 272 K C 2.952 179.550 176.600 -0.004 0.000 1.048 272 K CA 2.692 58.976 56.287 -0.005 0.000 0.927 272 K CB -0.663 31.833 32.500 -0.006 0.000 0.712 272 K HN -0.336 7.900 8.250 -0.006 0.010 0.441 273 E N -0.337 119.860 120.200 -0.004 0.000 2.047 273 E HA -0.196 4.152 4.350 -0.003 0.000 0.191 273 E C 3.009 179.607 176.600 -0.003 0.000 0.987 273 E CA 2.465 58.862 56.400 -0.004 0.000 0.799 273 E CB 0.070 29.767 29.700 -0.003 0.000 0.752 273 E HN -0.661 7.696 8.360 -0.005 0.000 0.449 274 S N -0.739 114.959 115.700 -0.003 0.000 2.930 274 S HA 0.038 4.421 4.470 -0.003 0.085 0.257 274 S C -0.528 174.070 174.600 -0.003 0.000 1.208 274 S CA -0.008 58.190 58.200 -0.003 0.000 1.233 274 S CB -1.794 61.404 63.200 -0.003 0.000 0.900 274 S HN -0.149 8.159 8.310 -0.004 0.000 0.472 275 R N 0.192 120.690 120.500 -0.003 0.000 2.073 275 R HA -0.233 4.105 4.340 -0.003 0.000 0.234 275 R C 1.451 177.750 176.300 -0.003 0.000 1.134 275 R CA 2.473 58.571 56.100 -0.003 0.000 0.952 275 R CB -0.552 29.746 30.300 -0.003 0.000 0.850 275 R HN -0.311 7.834 8.270 -0.003 0.123 0.433 276 N N 2.801 121.500 118.700 -0.002 0.000 2.683 276 N HA -0.066 4.673 4.740 -0.002 0.000 0.256 276 N C -0.827 174.682 175.510 -0.002 0.000 1.270 276 N CA -0.278 52.771 53.050 -0.002 0.000 0.954 276 N CB -1.657 36.829 38.487 -0.002 0.000 1.289 276 N HN -0.074 8.305 8.380 -0.002 0.000 0.508 277 S N -3.495 112.204 115.700 -0.002 0.000 3.549 277 S HA -0.469 3.999 4.470 -0.002 0.000 0.366 277 S C -1.111 173.488 174.600 -0.002 0.000 1.012 277 S CA 1.216 59.415 58.200 -0.002 0.000 1.141 277 S CB -1.519 61.680 63.200 -0.002 0.000 0.910 277 S HN 0.046 8.231 8.310 -0.002 0.124 0.471 278 A N 0.000 122.819 122.820 -0.002 0.000 2.254 278 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 278 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 278 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 278 A HN 0.000 8.138 8.150 -0.002 0.010 0.486