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 1txm_1_A DATA FIRST_RESID 1 DATA SEQUENCE VScTGSKDcY APcRKQTGcP NAKcINKScK CYGC 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 V HA 0.000 4.127 4.120 0.012 0.000 0.244 1 V C 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.308 62.300 0.014 0.000 1.235 1 V CB 0.000 31.832 31.823 0.016 0.000 1.184 2 S N 2.824 118.532 115.700 0.014 0.000 2.810 2 S HA -0.249 4.342 4.470 0.015 -0.111 0.329 2 S C 0.428 175.037 174.600 0.016 0.000 1.231 2 S CA 1.375 59.583 58.200 0.014 0.000 1.042 2 S CB 0.399 63.605 63.200 0.011 0.000 0.756 2 S HN 0.002 8.319 8.310 0.012 0.000 0.504 3 c N 4.335 122.946 118.600 0.018 0.000 2.803 3 c HA 0.625 5.305 4.570 0.019 -0.099 0.389 3 c C 0.380 174.478 174.090 0.015 0.000 1.433 3 c CA -3.070 53.271 56.329 0.020 0.000 1.714 3 c CB 3.682 46.210 42.510 0.029 0.000 2.106 3 c HN 0.356 8.597 8.230 0.019 0.000 0.480 4 T N 0.220 114.781 114.554 0.012 0.000 3.098 4 T HA 0.483 5.010 4.350 0.005 -0.174 0.246 4 T C 0.365 175.065 174.700 0.001 0.000 0.983 4 T CA 0.532 62.635 62.100 0.004 0.000 1.094 4 T CB 1.891 70.759 68.868 -0.001 0.000 1.035 4 T HN -0.232 8.205 8.240 0.014 -0.188 0.456 5 G N -1.781 107.019 108.800 -0.001 0.000 2.866 5 G HA2 0.363 4.319 3.960 -0.006 0.000 0.289 5 G HA3 0.363 4.305 3.960 -0.029 0.000 0.289 5 G C -0.831 174.069 174.900 0.000 0.000 1.396 5 G CA -0.915 44.179 45.100 -0.011 0.000 0.848 5 G HN -0.893 7.399 8.290 0.003 0.000 0.515 6 S N -0.490 115.200 115.700 -0.016 0.000 2.353 6 S HA -0.390 4.138 4.470 0.097 0.000 0.222 6 S C 1.843 176.436 174.600 -0.013 0.000 1.035 6 S CA 3.480 61.695 58.200 0.026 0.000 1.025 6 S CB 0.179 63.369 63.200 -0.017 0.000 0.902 6 S HN 0.257 8.546 8.310 -0.035 0.000 0.440 7 K N -1.460 118.802 120.400 -0.229 0.000 2.173 7 K HA -0.270 3.632 4.320 -0.697 0.000 0.207 7 K C 2.313 178.881 176.600 -0.053 0.000 1.046 7 K CA 2.647 58.743 56.287 -0.318 0.000 0.929 7 K CB -0.837 31.513 32.500 -0.250 0.000 0.720 7 K HN 0.167 8.290 8.250 -0.213 0.000 0.453 8 D N -0.971 119.424 120.400 -0.009 0.000 2.103 8 D HA -0.086 4.568 4.640 0.023 0.000 0.199 8 D C 2.284 178.632 176.300 0.080 0.000 0.978 8 D CA 2.855 56.873 54.000 0.030 0.000 0.829 8 D CB 0.090 40.900 40.800 0.017 0.000 0.981 8 D HN -0.075 8.140 8.370 -0.030 0.137 0.464 9 c N 0.400 119.065 118.600 0.109 0.000 2.491 9 c HA -0.192 4.432 4.570 0.090 0.000 0.277 9 c C 1.652 175.859 174.090 0.195 0.000 1.455 9 c CA 1.993 58.401 56.329 0.132 0.000 1.758 9 c CB -2.421 40.163 42.510 0.124 0.000 1.745 9 c HN -0.192 8.013 8.230 0.089 0.079 0.558 10 Y N 0.455 120.756 120.300 0.002 0.000 2.263 10 Y HA -0.252 4.299 4.550 0.002 0.000 0.292 10 Y C 2.115 178.017 175.900 0.004 0.000 1.130 10 Y CA 2.340 60.441 58.100 0.001 0.000 1.179 10 Y CB -1.135 37.322 38.460 -0.005 0.000 0.998 10 Y HN -0.122 8.159 8.280 0.335 0.200 0.532 11 A N -1.539 121.375 122.820 0.156 0.000 1.873 11 A HA -0.115 4.252 4.320 0.077 0.000 0.215 11 A C -0.963 176.649 177.584 0.046 0.000 1.186 11 A CA 4.673 56.759 52.037 0.081 0.000 0.616 11 A CB -2.554 16.485 19.000 0.064 0.000 0.823 11 A HN -0.286 7.967 8.150 0.171 0.000 0.442 12 P HA -0.055 4.378 4.420 0.021 0.000 0.215 12 P C 1.104 178.412 177.300 0.012 0.000 1.157 12 P CA 2.253 65.369 63.100 0.026 0.000 0.856 12 P CB -0.440 31.278 31.700 0.031 0.000 0.786 13 c N -0.389 118.216 118.600 0.009 0.000 2.349 13 c HA -0.485 4.076 4.570 -0.016 0.000 0.274 13 c C 1.810 175.872 174.090 -0.046 0.000 1.178 13 c CA 3.938 60.248 56.329 -0.032 0.000 1.769 13 c CB -1.613 40.837 42.510 -0.101 0.000 2.047 13 c HN -0.017 8.233 8.230 0.033 0.000 0.448 14 R N 0.615 121.084 120.500 -0.052 0.000 2.088 14 R HA -0.362 3.942 4.340 -0.061 0.000 0.232 14 R C 1.804 178.093 176.300 -0.018 0.000 1.136 14 R CA 2.912 58.987 56.100 -0.041 0.000 0.926 14 R CB -0.190 30.098 30.300 -0.020 0.000 0.837 14 R HN -0.103 8.031 8.270 -0.045 0.109 0.429 15 K N -2.846 117.552 120.400 -0.004 0.000 2.077 15 K HA -0.318 4.003 4.320 0.001 0.000 0.213 15 K C 2.306 178.905 176.600 -0.003 0.000 1.051 15 K CA 2.470 58.757 56.287 0.001 0.000 0.929 15 K CB -0.178 32.327 32.500 0.008 0.000 0.715 15 K HN -0.231 8.021 8.250 0.003 0.000 0.451 16 Q N -3.594 116.203 119.800 -0.004 0.000 1.946 16 Q HA -0.164 4.174 4.340 -0.002 0.000 0.199 16 Q C 1.417 177.412 176.000 -0.009 0.000 0.979 16 Q CA 2.518 58.318 55.803 -0.005 0.000 0.834 16 Q CB 0.723 29.459 28.738 -0.003 0.000 0.899 16 Q HN -0.054 8.202 8.270 -0.004 0.012 0.431 17 T N -3.742 110.804 114.554 -0.014 0.000 3.232 17 T HA 0.099 4.441 4.350 -0.013 0.000 0.259 17 T C -0.100 174.585 174.700 -0.026 0.000 0.987 17 T CA 0.365 62.455 62.100 -0.017 0.000 1.096 17 T CB 2.399 71.258 68.868 -0.014 0.000 1.131 17 T HN -0.137 8.093 8.240 -0.017 0.000 0.445 18 G N 3.931 112.706 108.800 -0.042 0.000 2.978 18 G HA2 -0.266 3.641 3.960 -0.090 0.000 0.193 18 G HA3 -0.266 3.665 3.960 -0.049 0.000 0.193 18 G C -1.221 173.633 174.900 -0.077 0.000 1.038 18 G CA -0.296 44.765 45.100 -0.065 0.000 1.103 18 G HN -0.429 7.767 8.290 -0.043 0.069 0.574 19 c N 0.821 119.358 118.600 -0.104 0.000 2.604 19 c HA 0.280 4.839 4.570 -0.018 0.000 0.396 19 c C -0.170 173.822 174.090 -0.163 0.000 1.282 19 c CA -3.016 53.266 56.329 -0.079 0.000 2.292 19 c CB -0.785 41.701 42.510 -0.040 0.000 2.633 19 c HN -0.302 7.856 8.230 -0.121 0.000 0.620 20 P HA -0.217 4.144 4.420 -0.099 0.000 0.211 20 P C -0.917 176.260 177.300 -0.204 0.000 1.179 20 P CA 1.445 64.479 63.100 -0.110 0.000 0.910 20 P CB 0.425 32.104 31.700 -0.035 0.000 0.785 21 N N -3.009 115.563 118.700 -0.214 0.000 2.380 21 N HA 0.163 4.865 4.740 -0.062 0.000 0.290 21 N C -1.697 173.699 175.510 -0.189 0.000 1.236 21 N CA -1.045 51.912 53.050 -0.156 0.000 0.780 21 N CB 2.923 41.317 38.487 -0.154 0.000 1.438 21 N HN -0.557 7.701 8.380 -0.203 0.000 0.491 22 A N -2.425 120.421 122.820 0.043 0.000 2.485 22 A HA 0.353 4.699 4.320 0.043 0.000 0.292 22 A C -2.511 175.124 177.584 0.085 0.000 1.147 22 A CA -1.297 50.781 52.037 0.068 0.000 0.750 22 A CB 3.489 22.569 19.000 0.133 0.000 1.331 22 A HN -0.025 8.332 8.150 0.346 0.000 0.419 23 K N -1.295 119.165 120.400 0.099 0.000 2.318 23 K HA 0.472 4.827 4.320 0.058 0.000 0.249 23 K C -2.207 174.439 176.600 0.077 0.000 0.942 23 K CA -1.234 55.101 56.287 0.080 0.000 0.808 23 K CB 3.549 36.113 32.500 0.106 0.000 1.189 23 K HN 0.339 8.663 8.250 0.123 0.000 0.428 24 c N 1.965 120.599 118.600 0.055 0.000 2.712 24 c HA 0.519 5.120 4.570 0.051 0.000 0.308 24 c C -1.428 172.682 174.090 0.033 0.000 1.201 24 c CA -1.667 54.689 56.329 0.045 0.000 1.554 24 c CB 1.295 43.829 42.510 0.039 0.000 2.117 24 c HN 0.303 8.560 8.230 0.045 0.000 0.480 25 I N 2.954 123.542 120.570 0.030 0.000 2.730 25 I HA 0.229 4.412 4.170 0.020 0.000 0.298 25 I C -1.193 174.936 176.117 0.018 0.000 1.089 25 I CA -1.162 60.151 61.300 0.023 0.000 1.041 25 I CB 4.505 42.519 38.000 0.023 0.000 1.235 25 I HN 0.643 8.873 8.210 0.032 0.000 0.423 26 N N 3.547 122.255 118.700 0.014 0.000 2.413 26 N HA -0.023 4.968 4.740 0.012 -0.245 0.207 26 N C 0.114 175.631 175.510 0.011 0.000 1.206 26 N CA 1.087 54.144 53.050 0.011 0.000 0.832 26 N CB -0.750 37.742 38.487 0.008 0.000 1.037 26 N HN 0.429 8.817 8.380 0.013 0.000 0.467 27 K N -3.009 117.399 120.400 0.013 0.000 2.424 27 K HA 0.129 4.455 4.320 0.010 0.000 0.200 27 K C -1.567 175.041 176.600 0.014 0.000 1.279 27 K CA 0.167 56.462 56.287 0.012 0.000 0.918 27 K CB 1.852 34.360 32.500 0.012 0.000 1.287 27 K HN 0.157 8.248 8.250 0.015 0.168 0.502 28 S N -6.156 109.555 115.700 0.018 0.000 2.655 28 S HA 0.059 4.687 4.470 0.020 -0.146 0.266 28 S C -2.739 171.878 174.600 0.028 0.000 1.149 28 S CA -1.001 57.212 58.200 0.021 0.000 0.818 28 S CB 1.571 64.782 63.200 0.019 0.000 1.130 28 S HN -0.587 7.641 8.310 0.019 0.094 0.476 29 c N 0.682 119.301 118.600 0.032 0.000 2.397 29 c HA 0.467 5.065 4.570 0.047 0.000 0.343 29 c C -0.641 173.478 174.090 0.047 0.000 1.188 29 c CA -1.661 54.694 56.329 0.043 0.000 1.992 29 c CB 2.065 44.603 42.510 0.046 0.000 2.358 29 c HN 0.304 8.551 8.230 0.028 0.000 0.518 30 K N 3.523 123.961 120.400 0.064 0.000 2.397 30 K HA 0.433 4.788 4.320 0.057 0.000 0.253 30 K C -1.842 174.821 176.600 0.104 0.000 0.932 30 K CA -1.568 54.765 56.287 0.076 0.000 0.795 30 K CB 3.250 35.803 32.500 0.088 0.000 1.159 30 K HN 0.457 8.749 8.250 0.071 0.000 0.424 31 C N 5.423 124.778 119.300 0.093 0.000 2.349 31 C HA 0.349 4.872 4.460 0.105 0.000 0.361 31 C C -1.358 173.742 174.990 0.183 0.000 1.189 31 C CA -1.230 57.852 59.018 0.106 0.000 2.155 31 C CB 0.638 28.404 27.740 0.044 0.000 2.336 31 C HN 0.556 8.825 8.230 0.064 0.000 0.540 32 Y N 3.497 123.777 120.300 -0.034 0.000 2.763 32 Y HA -0.082 4.458 4.550 -0.017 0.000 0.230 32 Y C 1.028 176.909 175.900 -0.032 0.000 1.030 32 Y CA 1.523 59.606 58.100 -0.028 0.000 1.462 32 Y CB 1.253 39.694 38.460 -0.032 0.000 1.299 32 Y HN 0.265 8.669 8.280 0.206 0.000 0.491 33 G N -0.122 108.754 108.800 0.127 0.000 2.863 33 G HA2 -0.418 3.570 3.960 0.048 0.000 0.248 33 G HA3 -0.418 3.557 3.960 0.025 0.000 0.248 33 G C 0.224 175.122 174.900 -0.003 0.000 1.155 33 G CA 1.304 46.428 45.100 0.039 0.000 0.752 33 G HN -0.017 8.385 8.290 0.187 0.000 0.666 34 C N 0.000 119.296 119.300 -0.006 0.000 2.653 34 C HA 0.000 4.452 4.460 -0.014 0.000 0.325 34 C CA 0.000 59.008 59.018 -0.017 0.000 1.963 34 C CB 0.000 27.731 27.740 -0.014 0.000 2.134 34 C HN 0.000 8.232 8.230 0.004 0.000 0.568