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 1hd6_17_A DATA FIRST_RESID 1 DATA SEQUENCE DIcDIAIAQc SLTLcQDcEN TPIcELAVKG ScPPPWS 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 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 1 D C 0.000 176.297 176.300 -0.005 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 2 I N 0.124 120.691 120.570 -0.006 0.000 2.493 2 I HA -0.176 3.991 4.170 -0.005 0.000 0.254 2 I C 1.107 177.218 176.117 -0.011 0.000 1.160 2 I CA 1.910 63.206 61.300 -0.007 0.000 1.445 2 I CB 0.333 38.329 38.000 -0.007 0.000 1.086 2 I HN 0.175 8.381 8.210 -0.006 0.000 0.433 3 c N 1.396 119.988 118.600 -0.014 0.000 2.413 3 c HA -0.388 4.167 4.570 -0.024 0.000 0.277 3 c C 1.987 176.067 174.090 -0.016 0.000 1.228 3 c CA 3.853 60.171 56.329 -0.019 0.000 1.731 3 c CB -2.211 40.287 42.510 -0.020 0.000 2.042 3 c HN -0.337 7.961 8.230 -0.012 -0.076 0.468 4 D N -0.353 120.041 120.400 -0.011 0.000 2.123 4 D HA -0.263 4.373 4.640 -0.007 0.000 0.196 4 D C 2.048 178.347 176.300 -0.002 0.000 0.992 4 D CA 3.393 57.389 54.000 -0.006 0.000 0.833 4 D CB -0.162 40.636 40.800 -0.004 0.000 0.954 4 D HN 0.121 8.803 8.370 -0.010 -0.318 0.455 5 I N -0.377 120.192 120.570 -0.002 0.000 2.118 5 I HA -0.618 3.555 4.170 0.005 0.000 0.241 5 I C 1.798 177.916 176.117 0.002 0.000 1.070 5 I CA 4.226 65.527 61.300 0.002 0.000 1.327 5 I CB -0.297 37.704 38.000 0.001 0.000 1.034 5 I HN 0.158 8.191 8.210 -0.004 0.174 0.405 6 A N -0.433 122.383 122.820 -0.005 0.000 1.940 6 A HA -0.326 3.993 4.320 -0.002 0.000 0.219 6 A C 2.109 179.687 177.584 -0.009 0.000 1.176 6 A CA 3.227 55.258 52.037 -0.010 0.000 0.631 6 A CB -0.917 18.067 19.000 -0.026 0.000 0.814 6 A HN 0.157 8.126 8.150 -0.009 0.176 0.446 7 I N -1.409 119.154 120.570 -0.011 0.000 2.286 7 I HA -0.549 3.611 4.170 -0.017 0.000 0.245 7 I C 1.768 177.896 176.117 0.019 0.000 1.104 7 I CA 4.066 65.363 61.300 -0.006 0.000 1.397 7 I CB -0.085 37.908 38.000 -0.011 0.000 1.072 7 I HN 0.070 8.184 8.210 -0.013 0.088 0.417 8 A N -0.109 122.721 122.820 0.018 0.000 1.908 8 A HA -0.310 4.027 4.320 0.027 0.000 0.218 8 A C 1.769 179.375 177.584 0.037 0.000 1.181 8 A CA 2.875 54.927 52.037 0.025 0.000 0.627 8 A CB -0.437 18.574 19.000 0.017 0.000 0.818 8 A HN 0.368 8.418 8.150 0.010 0.106 0.445 9 Q N -4.668 115.153 119.800 0.035 0.000 2.297 9 Q HA -0.081 4.285 4.340 0.045 0.000 0.204 9 Q C -0.625 175.423 176.000 0.080 0.000 0.962 9 Q CA 0.335 56.166 55.803 0.047 0.000 0.879 9 Q CB 0.832 29.590 28.738 0.034 0.000 0.947 9 Q HN 0.052 8.326 8.270 0.025 0.012 0.462 10 c N -4.099 114.552 118.600 0.084 0.000 3.112 10 c HA -0.337 4.311 4.570 0.055 -0.045 0.265 10 c C -1.071 173.117 174.090 0.163 0.000 1.283 10 c CA -1.200 55.210 56.329 0.135 0.000 2.378 10 c CB -3.379 39.291 42.510 0.266 0.000 1.500 10 c HN -0.371 7.650 8.230 0.051 0.239 0.483 11 S N 0.186 115.915 115.700 0.049 0.000 2.640 11 S HA 0.444 4.985 4.470 0.118 0.000 0.320 11 S C 0.686 175.253 174.600 -0.056 0.000 1.097 11 S CA -2.466 55.759 58.200 0.042 0.000 1.092 11 S CB 1.852 65.076 63.200 0.040 0.000 0.988 11 S HN -0.366 7.948 8.310 0.007 0.000 0.470 12 L N 7.720 128.879 121.223 -0.107 0.000 2.141 12 L HA -0.186 4.028 4.340 -0.210 0.000 0.209 12 L C 1.301 178.128 176.870 -0.072 0.000 1.094 12 L CA 2.709 57.452 54.840 -0.162 0.000 0.763 12 L CB -0.282 41.645 42.059 -0.220 0.000 0.908 12 L HN 0.636 8.852 8.230 -0.024 0.000 0.437 13 T N -0.023 114.518 114.554 -0.021 0.000 2.674 13 T HA -0.323 4.019 4.350 -0.014 0.000 0.265 13 T C 2.037 176.728 174.700 -0.015 0.000 1.039 13 T CA 3.902 65.998 62.100 -0.008 0.000 1.150 13 T CB -0.228 68.649 68.868 0.015 0.000 0.864 13 T HN -0.509 7.719 8.240 0.006 0.016 0.427 14 L N 1.196 122.413 121.223 -0.010 0.000 2.265 14 L HA -0.193 4.143 4.340 -0.007 0.000 0.215 14 L C 1.845 178.701 176.870 -0.023 0.000 1.117 14 L CA 2.595 57.428 54.840 -0.011 0.000 0.782 14 L CB -0.697 41.361 42.059 -0.002 0.000 0.914 14 L HN -0.027 8.202 8.230 -0.001 0.000 0.441 15 c N -0.396 118.180 118.600 -0.041 0.000 2.403 15 c HA -0.371 4.172 4.570 -0.044 0.000 0.279 15 c C 2.706 176.773 174.090 -0.038 0.000 1.269 15 c CA 3.027 59.326 56.329 -0.049 0.000 1.774 15 c CB -2.216 40.247 42.510 -0.078 0.000 1.993 15 c HN -0.215 7.845 8.230 -0.049 0.140 0.496 16 Q N -1.771 118.010 119.800 -0.032 0.000 2.364 16 Q HA -0.270 4.053 4.340 -0.028 0.000 0.209 16 Q C 0.880 176.869 176.000 -0.019 0.000 0.977 16 Q CA 2.132 57.920 55.803 -0.025 0.000 0.885 16 Q CB -0.419 28.307 28.738 -0.020 0.000 0.941 16 Q HN -0.229 7.889 8.270 -0.032 0.133 0.464 17 D N -2.164 118.226 120.400 -0.017 0.000 2.183 17 D HA -0.001 4.632 4.640 -0.011 0.000 0.203 17 D C 0.107 176.398 176.300 -0.014 0.000 0.969 17 D CA 1.373 55.365 54.000 -0.013 0.000 0.842 17 D CB 0.558 41.352 40.800 -0.010 0.000 0.957 17 D HN -0.292 7.907 8.370 -0.018 0.161 0.484 18 c N 0.248 118.837 118.600 -0.018 0.000 2.604 18 c HA 0.040 4.601 4.570 -0.015 0.000 0.396 18 c C 0.937 175.015 174.090 -0.019 0.000 1.282 18 c CA -0.656 55.662 56.329 -0.019 0.000 2.292 18 c CB 1.161 43.657 42.510 -0.023 0.000 2.633 18 c HN -0.261 7.802 8.230 -0.022 0.154 0.620 19 E N 4.248 124.438 120.200 -0.017 0.000 2.082 19 E HA -0.346 3.996 4.350 -0.014 0.000 0.215 19 E C -0.020 176.569 176.600 -0.020 0.000 1.048 19 E CA 2.673 59.063 56.400 -0.016 0.000 0.869 19 E CB 0.111 29.802 29.700 -0.014 0.000 0.773 19 E HN 0.475 8.826 8.360 -0.015 0.000 0.466 20 N N -1.125 117.562 118.700 -0.023 0.000 3.105 20 N HA 0.216 4.942 4.740 -0.024 0.000 0.256 20 N C 0.552 176.041 175.510 -0.035 0.000 1.174 20 N CA -1.352 51.682 53.050 -0.026 0.000 1.030 20 N CB -0.235 38.238 38.487 -0.024 0.000 1.305 20 N HN -0.406 7.960 8.380 -0.022 0.000 0.509 21 T N 4.274 118.806 114.554 -0.036 0.000 2.592 21 T HA -0.269 4.050 4.350 -0.051 0.000 0.267 21 T C -0.063 174.602 174.700 -0.059 0.000 1.060 21 T CA 5.871 67.943 62.100 -0.047 0.000 1.167 21 T CB -2.225 66.619 68.868 -0.041 0.000 0.863 21 T HN -0.093 8.129 8.240 -0.030 0.000 0.431 22 P HA 0.010 4.573 4.420 -0.075 -0.187 0.217 22 P C 1.842 179.104 177.300 -0.062 0.000 1.151 22 P CA 2.747 65.811 63.100 -0.060 0.000 0.828 22 P CB -0.570 31.103 31.700 -0.044 0.000 0.788 23 I N -0.870 119.671 120.570 -0.049 0.000 2.163 23 I HA -0.380 3.764 4.170 -0.043 0.000 0.243 23 I C 2.007 178.088 176.117 -0.059 0.000 1.085 23 I CA 3.242 64.515 61.300 -0.046 0.000 1.347 23 I CB -0.594 37.385 38.000 -0.034 0.000 1.044 23 I HN -0.736 7.449 8.210 -0.042 0.000 0.408 24 c N 1.322 119.885 118.600 -0.063 0.000 2.429 24 c HA -0.551 3.982 4.570 -0.062 0.000 0.277 24 c C 1.664 175.686 174.090 -0.114 0.000 1.262 24 c CA 3.399 59.684 56.329 -0.073 0.000 1.733 24 c CB -2.285 40.187 42.510 -0.063 0.000 2.010 24 c HN 0.397 8.593 8.230 -0.056 0.000 0.483 25 E N 0.688 120.807 120.200 -0.136 0.000 2.049 25 E HA -0.440 3.747 4.350 -0.272 0.000 0.198 25 E C 2.384 178.852 176.600 -0.220 0.000 1.007 25 E CA 3.262 59.536 56.400 -0.210 0.000 0.809 25 E CB -0.305 29.287 29.700 -0.179 0.000 0.749 25 E HN 0.251 8.363 8.360 -0.109 0.182 0.450 26 L N -0.840 120.300 121.223 -0.140 0.000 2.012 26 L HA -0.414 3.858 4.340 -0.114 0.000 0.210 26 L C 1.783 178.599 176.870 -0.089 0.000 1.073 26 L CA 3.047 57.825 54.840 -0.103 0.000 0.748 26 L CB -0.134 41.887 42.059 -0.063 0.000 0.891 26 L HN 0.023 8.186 8.230 -0.112 0.000 0.431 27 A N -1.175 121.598 122.820 -0.078 0.000 1.902 27 A HA -0.364 3.938 4.320 -0.031 0.000 0.217 27 A C 2.136 179.683 177.584 -0.061 0.000 1.181 27 A CA 3.276 55.281 52.037 -0.053 0.000 0.623 27 A CB -0.817 18.158 19.000 -0.043 0.000 0.818 27 A HN 0.129 8.231 8.150 -0.079 0.000 0.443 28 V N -0.348 119.489 119.914 -0.128 0.000 2.287 28 V HA -0.574 3.506 4.120 -0.066 0.000 0.248 28 V C 1.914 177.929 176.094 -0.132 0.000 1.053 28 V CA 4.456 66.654 62.300 -0.170 0.000 1.027 28 V CB -0.457 31.163 31.823 -0.338 0.000 0.646 28 V HN 0.225 8.140 8.190 -0.156 0.182 0.447 29 K N -1.104 119.147 120.400 -0.249 0.000 2.103 29 K HA -0.215 4.253 4.320 0.246 0.000 0.207 29 K C 2.598 179.285 176.600 0.144 0.000 1.048 29 K CA 2.986 59.264 56.287 -0.016 0.000 0.930 29 K CB -0.316 32.101 32.500 -0.140 0.000 0.716 29 K HN 0.169 8.222 8.250 -0.328 0.000 0.444 30 G N -1.852 106.979 108.800 0.052 0.000 2.448 30 G HA2 -0.166 3.811 3.960 0.029 0.000 0.219 30 G HA3 -0.166 3.833 3.960 0.066 0.000 0.219 30 G C -0.016 174.933 174.900 0.082 0.000 1.127 30 G CA 1.085 46.220 45.100 0.058 0.000 0.766 30 G HN 0.089 8.182 8.290 -0.012 0.190 0.552 31 S N 0.066 115.826 115.700 0.100 0.000 2.341 31 S HA -0.041 4.473 4.470 0.073 0.000 0.216 31 S C -0.053 174.638 174.600 0.152 0.000 1.034 31 S CA 1.444 59.706 58.200 0.104 0.000 0.964 31 S CB 1.241 64.494 63.200 0.087 0.000 0.882 31 S HN -0.291 7.898 8.310 0.082 0.170 0.469 32 c N 1.087 119.854 118.600 0.278 0.000 2.802 32 c HA 0.628 5.273 4.570 0.124 0.000 0.307 32 c C -2.090 172.159 174.090 0.265 0.000 1.222 32 c CA -2.447 54.027 56.329 0.243 0.000 1.580 32 c CB 2.383 45.049 42.510 0.260 0.000 2.119 32 c HN -0.041 8.421 8.230 0.387 0.000 0.479 33 P HA 0.240 4.666 4.420 0.010 0.000 0.274 33 P C -2.264 174.573 177.300 -0.772 0.000 1.246 33 P CA -1.499 61.501 63.100 -0.168 0.000 0.795 33 P CB -0.224 31.389 31.700 -0.146 0.000 1.006 34 P HA 0.193 2.879 4.420 -2.890 0.000 0.271 34 P C -1.645 175.222 177.300 -0.722 0.000 1.218 34 P CA -1.174 61.051 63.100 -1.458 0.000 0.780 34 P CB -0.925 30.320 31.700 -0.759 0.000 0.901 35 P HA 0.146 4.156 4.420 -0.684 0.000 0.277 35 P C -1.684 175.168 177.300 -0.747 0.000 1.271 35 P CA -0.747 61.992 63.100 -0.601 0.000 0.795 35 P CB 1.190 32.757 31.700 -0.222 0.000 1.101 36 W N -0.776 120.524 121.300 -0.000 0.000 2.376 36 W HA 0.032 4.692 4.660 -0.000 0.000 0.312 36 W C -0.055 176.464 176.519 -0.000 0.000 1.060 36 W CA -0.684 56.661 57.345 -0.000 0.000 1.221 36 W CB 1.197 30.657 29.460 -0.000 0.000 1.281 36 W HN -0.076 8.175 8.180 0.120 0.000 0.456 37 S N 0.000 115.769 115.700 0.115 0.000 2.498 37 S HA 0.000 4.500 4.470 0.049 0.000 0.327 37 S CA 0.000 58.241 58.200 0.069 0.000 1.107 37 S CB 0.000 63.253 63.200 0.088 0.000 0.593 37 S HN 0.000 8.356 8.310 0.076 0.000 0.517