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 1g6u_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLAALKSELQ ALKKEGFSPE ELAALESELQ ALEKKLAALK SKLQALKG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 L N 1.082 122.306 121.223 0.002 0.000 2.046 2 L HA 0.044 4.383 4.340 -0.000 0.000 0.208 2 L C 3.122 179.994 176.870 0.003 0.000 1.077 2 L CA 1.852 56.694 54.840 0.003 0.000 0.747 2 L CB -1.061 41.000 42.059 0.003 0.000 0.896 2 L HN 0.946 nan 8.230 nan 0.000 0.432 3 A N 0.164 122.985 122.820 0.002 0.000 1.940 3 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 3 A C 2.533 180.118 177.584 0.000 0.000 1.176 3 A CA 1.902 53.939 52.037 0.001 0.000 0.631 3 A CB -0.703 18.297 19.000 0.001 0.000 0.814 3 A HN 0.418 nan 8.150 nan 0.000 0.446 4 A N -0.590 122.230 122.820 -0.001 0.000 1.873 4 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 4 A C 2.131 179.713 177.584 -0.003 0.000 1.186 4 A CA 1.671 53.706 52.037 -0.003 0.000 0.616 4 A CB -0.599 18.398 19.000 -0.004 0.000 0.823 4 A HN 0.774 nan 8.150 nan 0.000 0.442 5 L N -0.087 121.136 121.223 -0.000 0.000 2.141 5 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 5 L C 2.204 179.077 176.870 0.005 0.000 1.094 5 L CA 2.486 57.327 54.840 0.001 0.000 0.763 5 L CB -0.511 41.551 42.059 0.004 0.000 0.908 5 L HN 0.452 nan 8.230 nan 0.000 0.437 6 K N -0.890 119.513 120.400 0.005 0.000 2.032 6 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 6 K C 2.061 178.665 176.600 0.007 0.000 1.048 6 K CA 1.811 58.102 56.287 0.008 0.000 0.927 6 K CB -0.168 32.336 32.500 0.006 0.000 0.712 6 K HN 0.392 nan 8.250 nan 0.000 0.441 7 S N 0.705 116.406 115.700 0.002 0.000 2.368 7 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 7 S C 1.803 176.402 174.600 -0.003 0.000 1.030 7 S CA 1.619 59.819 58.200 0.000 0.000 0.999 7 S CB -0.253 62.945 63.200 -0.003 0.000 0.844 7 S HN 0.482 nan 8.310 nan 0.000 0.459 8 E N 1.143 121.340 120.200 -0.006 0.000 2.077 8 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 8 E C 1.953 178.548 176.600 -0.008 0.000 0.989 8 E CA 0.901 57.292 56.400 -0.016 0.000 0.800 8 E CB -0.203 29.485 29.700 -0.021 0.000 0.746 8 E HN 0.429 nan 8.360 nan 0.000 0.452 9 L N 0.413 121.642 121.223 0.009 0.000 2.046 9 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 9 L C 2.789 179.679 176.870 0.034 0.000 1.077 9 L CA 1.499 56.358 54.840 0.031 0.000 0.747 9 L CB -0.461 41.620 42.059 0.037 0.000 0.896 9 L HN 0.254 nan 8.230 nan 0.000 0.432 10 Q N -0.361 119.452 119.800 0.021 0.000 2.124 10 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 10 Q C 2.408 178.419 176.000 0.018 0.000 0.977 10 Q CA 1.646 57.461 55.803 0.020 0.000 0.850 10 Q CB -0.248 28.497 28.738 0.013 0.000 0.901 10 Q HN 0.568 nan 8.270 nan 0.000 0.429 11 A N 0.566 123.390 122.820 0.007 0.000 1.898 11 A HA -0.131 4.188 4.320 -0.000 0.000 0.216 11 A C 2.014 179.600 177.584 0.004 0.000 1.181 11 A CA 0.992 53.029 52.037 -0.001 0.000 0.620 11 A CB -0.529 18.461 19.000 -0.016 0.000 0.819 11 A HN 0.285 nan 8.150 nan 0.000 0.442 12 L N -0.719 120.508 121.223 0.007 0.000 2.141 12 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 12 L C 2.529 179.470 176.870 0.118 0.000 1.094 12 L CA 1.249 56.111 54.840 0.035 0.000 0.763 12 L CB -0.326 41.742 42.059 0.016 0.000 0.908 12 L HN 0.326 nan 8.230 nan 0.000 0.437 13 K N 0.406 120.862 120.400 0.093 0.000 2.103 13 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 13 K C 1.977 178.613 176.600 0.061 0.000 1.048 13 K CA 1.319 57.654 56.287 0.081 0.000 0.930 13 K CB -0.072 32.460 32.500 0.054 0.000 0.716 13 K HN 0.296 nan 8.250 nan 0.000 0.444 14 K N 0.714 121.141 120.400 0.045 0.000 2.442 14 K HA -0.129 4.191 4.320 -0.000 0.000 0.198 14 K C 1.090 177.713 176.600 0.038 0.000 1.044 14 K CA 0.963 57.270 56.287 0.033 0.000 0.948 14 K CB 0.087 32.599 32.500 0.021 0.000 0.762 14 K HN 0.252 nan 8.250 nan 0.000 0.472 15 E N -0.450 119.785 120.200 0.057 0.000 2.476 15 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 15 E C 0.494 177.152 176.600 0.097 0.000 1.029 15 E CA 0.031 56.472 56.400 0.068 0.000 0.896 15 E CB 0.848 30.586 29.700 0.064 0.000 1.012 15 E HN 0.371 nan 8.360 nan 0.000 0.475 16 G N 2.127 110.981 108.800 0.090 0.000 2.179 16 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 16 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 16 G C -0.091 174.867 174.900 0.096 0.000 1.010 16 G CA 0.172 45.316 45.100 0.072 0.000 0.736 16 G HN 0.360 nan 8.290 nan 0.000 0.513 17 F N 1.582 121.532 119.950 -0.000 0.000 2.495 17 F HA 0.514 5.041 4.527 -0.000 0.000 0.365 17 F C 1.263 177.063 175.800 -0.000 0.000 1.090 17 F CA 0.099 58.099 58.000 -0.000 0.000 1.235 17 F CB 1.029 40.029 39.000 -0.000 0.000 1.119 17 F HN 0.481 nan 8.300 nan 0.000 0.562 18 S N 6.809 121.985 115.700 -0.874 0.000 3.290 18 S HA -0.152 4.317 4.470 -0.000 0.000 0.255 18 S C -1.527 172.882 174.600 -0.319 0.000 0.721 18 S CA 0.150 57.948 58.200 -0.670 0.000 1.365 18 S CB -0.725 61.847 63.200 -1.047 0.000 0.903 18 S HN 0.668 nan 8.310 nan 0.000 0.410 19 P HA -0.132 nan 4.420 nan 0.000 0.216 19 P C 1.288 178.550 177.300 -0.063 0.000 1.157 19 P CA 1.601 64.654 63.100 -0.078 0.000 0.880 19 P CB 0.077 31.747 31.700 -0.050 0.000 0.791 20 E N -0.467 119.688 120.200 -0.074 0.000 2.047 20 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 20 E C 2.097 178.667 176.600 -0.049 0.000 0.987 20 E CA 1.039 57.408 56.400 -0.052 0.000 0.799 20 E CB -0.825 28.844 29.700 -0.051 0.000 0.752 20 E HN 0.314 nan 8.360 nan 0.000 0.449 21 E N 0.170 120.325 120.200 -0.075 0.000 2.077 21 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 21 E C 2.126 178.714 176.600 -0.020 0.000 0.989 21 E CA 0.656 57.024 56.400 -0.054 0.000 0.800 21 E CB -0.211 29.440 29.700 -0.081 0.000 0.746 21 E HN 0.159 nan 8.360 nan 0.000 0.452 22 L N 0.880 122.090 121.223 -0.022 0.000 2.083 22 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 22 L C 2.315 179.201 176.870 0.027 0.000 1.083 22 L CA 1.514 56.377 54.840 0.038 0.000 0.752 22 L CB -0.645 41.462 42.059 0.080 0.000 0.899 22 L HN 0.030 nan 8.230 nan 0.000 0.433 23 A N -0.856 121.968 122.820 0.007 0.000 1.908 23 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 23 A C 2.472 180.061 177.584 0.007 0.000 1.181 23 A CA 1.799 53.840 52.037 0.006 0.000 0.627 23 A CB -0.969 18.030 19.000 -0.003 0.000 0.818 23 A HN 0.448 nan 8.150 nan 0.000 0.445 24 A N -0.134 122.688 122.820 0.003 0.000 1.877 24 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 24 A C 2.180 179.771 177.584 0.012 0.000 1.186 24 A CA 1.557 53.596 52.037 0.005 0.000 0.620 24 A CB -0.680 18.321 19.000 0.001 0.000 0.822 24 A HN 0.480 nan 8.150 nan 0.000 0.443 25 L N -0.755 120.480 121.223 0.021 0.000 2.046 25 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 25 L C 2.634 179.518 176.870 0.024 0.000 1.077 25 L CA 1.662 56.518 54.840 0.027 0.000 0.747 25 L CB -0.710 41.375 42.059 0.044 0.000 0.896 25 L HN 0.491 nan 8.230 nan 0.000 0.432 26 E N -0.254 119.961 120.200 0.025 0.000 2.085 26 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 26 E C 2.352 178.960 176.600 0.014 0.000 0.994 26 E CA 1.503 57.915 56.400 0.020 0.000 0.801 26 E CB -0.016 29.696 29.700 0.020 0.000 0.743 26 E HN 0.375 nan 8.360 nan 0.000 0.453 27 S N 0.661 116.368 115.700 0.012 0.000 2.383 27 S HA -0.119 4.350 4.470 -0.000 0.000 0.227 27 S C 1.727 176.332 174.600 0.008 0.000 1.026 27 S CA 0.711 58.916 58.200 0.009 0.000 0.981 27 S CB -0.069 63.134 63.200 0.006 0.000 0.818 27 S HN 0.231 nan 8.310 nan 0.000 0.472 28 E N 1.009 121.215 120.200 0.010 0.000 2.077 28 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 28 E C 2.110 178.715 176.600 0.010 0.000 0.989 28 E CA 0.718 57.123 56.400 0.009 0.000 0.800 28 E CB -0.448 29.258 29.700 0.011 0.000 0.746 28 E HN 0.330 nan 8.360 nan 0.000 0.452 29 L N 1.535 122.765 121.223 0.012 0.000 2.046 29 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 29 L C 2.184 179.059 176.870 0.008 0.000 1.077 29 L CA 1.785 56.631 54.840 0.011 0.000 0.747 29 L CB -0.484 41.583 42.059 0.013 0.000 0.896 29 L HN 0.037 nan 8.230 nan 0.000 0.432 30 Q N -0.768 119.037 119.800 0.008 0.000 2.170 30 Q HA -0.137 4.203 4.340 -0.000 0.000 0.203 30 Q C 2.262 178.266 176.000 0.006 0.000 0.976 30 Q CA 1.460 57.267 55.803 0.007 0.000 0.858 30 Q CB -0.373 28.369 28.738 0.007 0.000 0.907 30 Q HN 0.686 nan 8.270 nan 0.000 0.433 31 A N 0.920 123.744 122.820 0.006 0.000 1.908 31 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 31 A C 2.029 179.615 177.584 0.004 0.000 1.181 31 A CA 1.214 53.254 52.037 0.005 0.000 0.627 31 A CB -0.666 18.337 19.000 0.005 0.000 0.818 31 A HN 0.311 nan 8.150 nan 0.000 0.445 32 L N -1.020 120.207 121.223 0.005 0.000 2.093 32 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 32 L C 2.524 179.397 176.870 0.004 0.000 1.085 32 L CA 1.607 56.450 54.840 0.005 0.000 0.755 32 L CB -0.708 41.354 42.059 0.005 0.000 0.904 32 L HN 0.447 nan 8.230 nan 0.000 0.435 33 E N 0.050 120.252 120.200 0.004 0.000 2.110 33 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 33 E C 2.172 178.773 176.600 0.003 0.000 0.988 33 E CA 0.840 57.242 56.400 0.004 0.000 0.804 33 E CB 0.110 29.813 29.700 0.004 0.000 0.745 33 E HN 0.294 nan 8.360 nan 0.000 0.458 34 K N 0.850 121.252 120.400 0.003 0.000 2.062 34 K HA -0.109 4.210 4.320 -0.000 0.000 0.205 34 K C 2.054 178.655 176.600 0.003 0.000 1.051 34 K CA 0.885 57.173 56.287 0.003 0.000 0.941 34 K CB -0.174 32.328 32.500 0.003 0.000 0.719 34 K HN -0.086 nan 8.250 nan 0.000 0.440 35 K N 1.841 122.243 120.400 0.003 0.000 2.097 35 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 35 K C 2.023 178.624 176.600 0.002 0.000 1.049 35 K CA 0.857 57.145 56.287 0.003 0.000 0.933 35 K CB -0.519 31.983 32.500 0.003 0.000 0.717 35 K HN 0.046 nan 8.250 nan 0.000 0.442 36 L N 0.313 121.537 121.223 0.002 0.000 2.017 36 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 36 L C 2.114 178.985 176.870 0.002 0.000 1.073 36 L CA 2.228 57.069 54.840 0.002 0.000 0.745 36 L CB -1.118 40.942 42.059 0.002 0.000 0.894 36 L HN 0.196 nan 8.230 nan 0.000 0.432 37 A N -0.156 122.665 122.820 0.002 0.000 1.908 37 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 37 A C 2.494 180.078 177.584 0.002 0.000 1.181 37 A CA 2.104 54.142 52.037 0.002 0.000 0.627 37 A CB -1.329 17.672 19.000 0.002 0.000 0.818 37 A HN 0.638 nan 8.150 nan 0.000 0.445 38 A N -0.221 122.600 122.820 0.002 0.000 1.883 38 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 38 A C 2.183 179.768 177.584 0.001 0.000 1.186 38 A CA 1.663 53.701 52.037 0.002 0.000 0.624 38 A CB -0.668 18.333 19.000 0.002 0.000 0.822 38 A HN 0.498 nan 8.150 nan 0.000 0.444 39 L N -1.034 120.190 121.223 0.001 0.000 2.093 39 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 39 L C 2.579 179.450 176.870 0.001 0.000 1.085 39 L CA 1.636 56.477 54.840 0.001 0.000 0.755 39 L CB -0.449 41.611 42.059 0.001 0.000 0.904 39 L HN 0.368 nan 8.230 nan 0.000 0.435 40 K N -0.345 120.056 120.400 0.001 0.000 2.057 40 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 40 K C 2.322 178.922 176.600 0.001 0.000 1.049 40 K CA 1.552 57.840 56.287 0.001 0.000 0.931 40 K CB -0.122 32.379 32.500 0.001 0.000 0.714 40 K HN 0.136 nan 8.250 nan 0.000 0.440 41 S N 1.111 116.812 115.700 0.001 0.000 2.368 41 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 41 S C 1.715 176.316 174.600 0.001 0.000 1.029 41 S CA 1.252 59.453 58.200 0.001 0.000 0.988 41 S CB -0.061 63.140 63.200 0.001 0.000 0.838 41 S HN 0.256 nan 8.310 nan 0.000 0.462 42 K N 0.695 121.096 120.400 0.001 0.000 2.057 42 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 42 K C 2.076 178.676 176.600 0.001 0.000 1.049 42 K CA 1.016 57.303 56.287 0.001 0.000 0.931 42 K CB -0.349 32.151 32.500 0.001 0.000 0.714 42 K HN 0.167 nan 8.250 nan 0.000 0.440 43 L N 1.423 122.647 121.223 0.001 0.000 2.046 43 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 43 L C 2.072 178.942 176.870 0.001 0.000 1.077 43 L CA 1.787 56.628 54.840 0.001 0.000 0.747 43 L CB -0.410 41.649 42.059 0.001 0.000 0.896 43 L HN 0.141 nan 8.230 nan 0.000 0.432 44 Q N -0.203 119.597 119.800 0.001 0.000 2.124 44 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 44 Q C 2.337 178.337 176.000 0.001 0.000 0.977 44 Q CA 1.628 57.431 55.803 0.001 0.000 0.850 44 Q CB -0.699 28.039 28.738 0.001 0.000 0.901 44 Q HN 0.671 nan 8.270 nan 0.000 0.429 45 A N 0.747 123.567 122.820 0.001 0.000 1.902 45 A HA -0.130 4.189 4.320 -0.000 0.000 0.217 45 A C 2.234 179.818 177.584 0.001 0.000 1.181 45 A CA 1.052 53.089 52.037 0.001 0.000 0.623 45 A CB -0.676 18.324 19.000 0.001 0.000 0.818 45 A HN 0.330 nan 8.150 nan 0.000 0.443 46 L N -0.765 120.458 121.223 0.001 0.000 2.046 46 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 46 L C 2.547 179.418 176.870 0.000 0.000 1.077 46 L CA 1.729 56.569 54.840 0.001 0.000 0.747 46 L CB -0.527 41.532 42.059 0.001 0.000 0.896 46 L HN 0.378 nan 8.230 nan 0.000 0.432 47 K N 0.236 120.637 120.400 0.000 0.000 2.097 47 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 47 K C 1.316 177.917 176.600 0.000 0.000 1.049 47 K CA 0.805 57.092 56.287 0.000 0.000 0.933 47 K CB -0.414 32.086 32.500 0.000 0.000 0.717 47 K HN 0.349 nan 8.250 nan 0.000 0.442 48 G N 0.000 108.800 108.800 0.000 0.000 5.446 48 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 48 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 48 G CA 0.000 45.100 45.100 0.000 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925