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 2pxf_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDLNDFLEQX XXXXXXXXXX XXKVLVRXEA IINSXTXKER AKPEIIKGSR DATA SEQUENCE KRRIAAGSGX QVQDVNRLLK QFDDXQRXXK K 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.937 175.800 0.228 0.000 0.967 1 F CA 0.000 58.087 58.000 0.145 0.000 1.383 1 F CB 0.000 39.079 39.000 0.132 0.000 1.145 2 D N 3.270 123.556 120.400 -0.190 0.000 2.388 2 D HA 0.247 4.887 4.640 -0.000 0.000 0.254 2 D C 1.204 177.286 176.300 -0.364 0.000 1.111 2 D CA -0.521 53.361 54.000 -0.198 0.000 0.993 2 D CB 0.914 41.633 40.800 -0.136 0.000 1.118 2 D HN 0.522 nan 8.370 nan 0.000 0.502 3 L N 0.069 121.050 121.223 -0.404 0.000 2.261 3 L HA -0.177 4.163 4.340 -0.000 0.000 0.216 3 L C 1.825 178.614 176.870 -0.135 0.000 1.114 3 L CA 0.828 55.459 54.840 -0.349 0.000 0.777 3 L CB -0.498 41.334 42.059 -0.378 0.000 0.910 3 L HN 0.393 nan 8.230 nan 0.000 0.440 4 N N -0.067 118.534 118.700 -0.165 0.000 2.080 4 N HA -0.173 4.567 4.740 -0.000 0.000 0.189 4 N C 1.340 176.777 175.510 -0.122 0.000 1.036 4 N CA 1.494 54.476 53.050 -0.114 0.000 0.846 4 N CB -0.336 38.092 38.487 -0.097 0.000 1.015 4 N HN 0.345 nan 8.380 nan 0.000 0.423 5 D N 0.900 121.173 120.400 -0.211 0.000 2.116 5 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 5 D C 1.747 177.989 176.300 -0.096 0.000 0.998 5 D CA 0.698 54.585 54.000 -0.188 0.000 0.836 5 D CB -0.575 39.992 40.800 -0.388 0.000 0.951 5 D HN 0.180 nan 8.370 nan 0.000 0.449 6 F N 1.431 121.171 119.950 -0.350 0.000 2.250 6 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 6 F C 1.968 177.788 175.800 0.034 0.000 1.077 6 F CA 0.662 58.667 58.000 0.007 0.000 1.348 6 F CB -0.129 38.940 39.000 0.115 0.000 1.040 6 F HN -0.098 nan 8.300 nan 0.000 0.509 7 L N 0.382 121.506 121.223 -0.167 0.000 2.240 7 L HA -0.027 4.313 4.340 -0.000 0.000 0.211 7 L C 2.173 178.939 176.870 -0.173 0.000 1.106 7 L CA 1.389 56.094 54.840 -0.225 0.000 0.793 7 L CB -0.906 41.090 42.059 -0.105 0.000 0.927 7 L HN -0.015 nan 8.230 nan 0.000 0.446 8 E N 0.350 120.490 120.200 -0.100 0.000 2.070 8 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 8 E C 0.964 177.522 176.600 -0.070 0.000 1.004 8 E CA 1.047 57.415 56.400 -0.054 0.000 0.805 8 E CB -0.403 29.297 29.700 0.000 0.000 0.744 8 E HN 0.682 nan 8.360 nan 0.000 0.451 24 V N 0.769 120.689 119.914 0.008 0.000 2.649 24 V HA 0.380 4.500 4.120 -0.000 0.000 0.248 24 V C 2.879 178.981 176.094 0.013 0.000 1.054 24 V CA 2.228 64.537 62.300 0.015 0.000 1.073 24 V CB -0.636 31.201 31.823 0.022 0.000 0.699 24 V HN 0.994 nan 8.190 nan 0.000 0.463 25 L N -0.135 121.091 121.223 0.005 0.000 2.129 25 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 25 L C 2.893 179.754 176.870 -0.015 0.000 1.087 25 L CA 3.142 57.975 54.840 -0.010 0.000 0.757 25 L CB -2.016 40.027 42.059 -0.027 0.000 0.896 25 L HN 0.810 nan 8.230 nan 0.000 0.434 26 V N -0.059 119.850 119.914 -0.009 0.000 2.332 26 V HA 0.018 4.138 4.120 -0.000 0.000 0.248 26 V C 2.290 178.382 176.094 -0.002 0.000 1.055 26 V CA 3.367 65.662 62.300 -0.009 0.000 1.038 26 V CB -1.429 30.391 31.823 -0.005 0.000 0.651 26 V HN 0.995 nan 8.190 nan 0.000 0.450 30 A N 1.727 124.546 122.820 -0.001 0.000 1.971 30 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 30 A C 2.085 179.673 177.584 0.006 0.000 1.182 30 A CA 1.871 53.909 52.037 0.002 0.000 0.649 30 A CB -0.777 18.226 19.000 0.005 0.000 0.818 30 A HN 0.293 nan 8.150 nan 0.000 0.458 31 I N -0.931 119.649 120.570 0.017 0.000 2.500 31 I HA -0.134 4.036 4.170 -0.000 0.000 0.252 31 I C 2.075 178.200 176.117 0.014 0.000 1.142 31 I CA 0.898 62.210 61.300 0.020 0.000 1.451 31 I CB -0.162 37.861 38.000 0.038 0.000 1.093 31 I HN 0.313 nan 8.210 nan 0.000 0.430 32 I N 0.675 121.255 120.570 0.017 0.000 2.500 32 I HA -0.163 4.007 4.170 -0.000 0.000 0.252 32 I C 1.484 177.592 176.117 -0.015 0.000 1.142 32 I CA 0.711 62.012 61.300 0.002 0.000 1.451 32 I CB -0.425 37.583 38.000 0.014 0.000 1.093 32 I HN 0.235 nan 8.210 nan 0.000 0.430 33 N N 0.748 119.440 118.700 -0.013 0.000 2.609 33 N HA -0.000 4.740 4.740 -0.000 0.000 0.190 33 N C 0.600 176.101 175.510 -0.015 0.000 1.157 33 N CA 0.380 53.420 53.050 -0.017 0.000 0.918 33 N CB 0.042 38.520 38.487 -0.015 0.000 0.978 33 N HN 0.175 nan 8.380 nan 0.000 0.448 39 E N 1.901 122.069 120.200 -0.054 0.000 2.017 39 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 39 E C 1.684 178.218 176.600 -0.109 0.000 0.997 39 E CA 1.351 57.708 56.400 -0.071 0.000 0.804 39 E CB 0.016 29.679 29.700 -0.062 0.000 0.757 39 E HN 0.137 nan 8.360 nan 0.000 0.448 40 R N 0.204 120.640 120.500 -0.107 0.000 2.170 40 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 40 R C 2.128 178.334 176.300 -0.155 0.000 1.145 40 R CA 1.164 57.178 56.100 -0.143 0.000 0.984 40 R CB -0.226 30.012 30.300 -0.104 0.000 0.869 40 R HN 0.147 nan 8.270 nan 0.000 0.455 41 A N 0.557 123.314 122.820 -0.105 0.000 1.943 41 A HA -0.024 4.296 4.320 -0.000 0.000 0.213 41 A C 1.247 178.791 177.584 -0.067 0.000 1.181 41 A CA 0.599 52.588 52.037 -0.080 0.000 0.653 41 A CB 0.270 19.240 19.000 -0.049 0.000 0.833 41 A HN 0.106 nan 8.150 nan 0.000 0.451 42 K N -0.104 120.257 120.400 -0.065 0.000 2.842 42 K HA 0.324 4.644 4.320 -0.000 0.000 0.176 42 K C -2.453 174.115 176.600 -0.053 0.000 1.080 42 K CA -1.765 54.500 56.287 -0.037 0.000 0.954 42 K CB 1.028 33.518 32.500 -0.017 0.000 1.203 42 K HN -0.041 nan 8.250 nan 0.000 0.611 43 P HA -0.311 nan 4.420 nan 0.000 0.220 43 P C 1.032 178.314 177.300 -0.029 0.000 1.155 43 P CA 1.494 64.522 63.100 -0.121 0.000 0.880 43 P CB 0.202 31.762 31.700 -0.234 0.000 0.790 44 E N 0.866 121.077 120.200 0.019 0.000 2.130 44 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 44 E C 1.999 178.603 176.600 0.007 0.000 0.998 44 E CA 1.760 58.175 56.400 0.026 0.000 0.806 44 E CB -1.616 28.105 29.700 0.036 0.000 0.738 44 E HN 0.418 nan 8.360 nan 0.000 0.459 45 I N -0.304 120.264 120.570 -0.003 0.000 2.502 45 I HA -0.114 4.056 4.170 -0.000 0.000 0.258 45 I C 1.265 177.377 176.117 -0.010 0.000 1.172 45 I CA 0.649 61.945 61.300 -0.007 0.000 1.430 45 I CB -0.573 37.420 38.000 -0.012 0.000 1.086 45 I HN -0.116 nan 8.210 nan 0.000 0.440 46 I N 3.667 124.228 120.570 -0.015 0.000 2.581 46 I HA 0.086 4.256 4.170 -0.000 0.000 0.285 46 I C 0.355 176.468 176.117 -0.006 0.000 1.129 46 I CA 0.452 61.743 61.300 -0.016 0.000 1.397 46 I CB 0.035 38.018 38.000 -0.027 0.000 1.399 46 I HN 0.262 nan 8.210 nan 0.000 0.537 47 K N 4.445 124.842 120.400 -0.005 0.000 2.047 47 K HA 0.452 4.772 4.320 -0.000 0.000 0.244 47 K C 1.131 177.731 176.600 -0.001 0.000 1.048 47 K CA -0.450 55.837 56.287 -0.000 0.000 0.871 47 K CB -0.315 32.185 32.500 0.000 0.000 1.445 47 K HN 0.493 nan 8.250 nan 0.000 0.514 48 G N 0.876 109.677 108.800 0.001 0.000 2.631 48 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.219 48 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.219 48 G C 1.587 176.487 174.900 -0.001 0.000 1.214 48 G CA 2.101 47.202 45.100 0.001 0.000 0.785 48 G HN 0.498 nan 8.290 nan 0.000 0.596 49 S N 0.106 115.805 115.700 -0.002 0.000 2.368 49 S HA -0.192 4.278 4.470 -0.000 0.000 0.226 49 S C 2.527 177.124 174.600 -0.004 0.000 1.044 49 S CA 1.993 60.191 58.200 -0.003 0.000 1.062 49 S CB -0.251 62.948 63.200 -0.003 0.000 0.931 49 S HN 0.484 nan 8.310 nan 0.000 0.440 50 R N 0.668 121.164 120.500 -0.006 0.000 2.070 50 R HA -0.026 4.314 4.340 -0.000 0.000 0.233 50 R C 2.603 178.899 176.300 -0.008 0.000 1.137 50 R CA 1.706 57.801 56.100 -0.009 0.000 0.945 50 R CB -0.310 29.982 30.300 -0.013 0.000 0.845 50 R HN 0.392 nan 8.270 nan 0.000 0.430 51 K N 0.306 120.702 120.400 -0.006 0.000 2.032 51 K HA -0.224 4.096 4.320 -0.000 0.000 0.218 51 K C 2.147 178.746 176.600 -0.001 0.000 1.054 51 K CA 1.701 57.986 56.287 -0.003 0.000 0.941 51 K CB -0.231 32.270 32.500 0.001 0.000 0.720 51 K HN 0.154 nan 8.250 nan 0.000 0.449 52 R N 0.405 120.904 120.500 -0.001 0.000 2.119 52 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 52 R C 2.448 178.747 176.300 -0.001 0.000 1.146 52 R CA 1.455 57.555 56.100 -0.000 0.000 0.962 52 R CB -0.375 29.925 30.300 -0.000 0.000 0.863 52 R HN 0.301 nan 8.270 nan 0.000 0.442 53 R N 0.790 121.289 120.500 -0.003 0.000 2.062 53 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 53 R C 2.355 178.652 176.300 -0.004 0.000 1.128 53 R CA 0.999 57.097 56.100 -0.004 0.000 0.960 53 R CB -0.162 30.134 30.300 -0.006 0.000 0.855 53 R HN 0.146 nan 8.270 nan 0.000 0.432 54 I N 0.934 121.500 120.570 -0.005 0.000 2.142 54 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 54 I C 2.602 178.718 176.117 -0.000 0.000 1.078 54 I CA 1.459 62.755 61.300 -0.005 0.000 1.343 54 I CB -0.421 37.575 38.000 -0.008 0.000 1.046 54 I HN 0.290 nan 8.210 nan 0.000 0.405 55 A N 0.778 123.600 122.820 0.002 0.000 1.834 55 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 55 A C 2.523 180.109 177.584 0.004 0.000 1.203 55 A CA 2.227 54.267 52.037 0.005 0.000 0.621 55 A CB -1.292 17.712 19.000 0.007 0.000 0.841 55 A HN 0.450 nan 8.150 nan 0.000 0.446 56 A N -0.879 121.943 122.820 0.002 0.000 2.042 56 A HA 0.006 4.326 4.320 -0.000 0.000 0.222 56 A C 2.298 179.883 177.584 0.001 0.000 1.167 56 A CA 2.201 54.239 52.037 0.002 0.000 0.649 56 A CB -1.321 17.679 19.000 0.001 0.000 0.809 56 A HN 0.876 nan 8.150 nan 0.000 0.457 57 G N -0.698 108.102 108.800 -0.000 0.000 2.408 57 G HA2 0.004 3.964 3.960 -0.000 0.000 0.215 57 G HA3 0.004 3.964 3.960 -0.000 0.000 0.215 57 G C 1.392 176.292 174.900 -0.001 0.000 1.156 57 G CA 1.235 46.334 45.100 -0.002 0.000 0.793 57 G HN 1.011 nan 8.290 nan 0.000 0.535 58 S N 0.223 115.923 115.700 0.001 0.000 2.526 58 S HA 0.510 4.980 4.470 -0.000 0.000 0.247 58 S C 1.101 175.704 174.600 0.005 0.000 1.076 58 S CA 0.431 58.633 58.200 0.003 0.000 1.105 58 S CB -0.320 62.883 63.200 0.005 0.000 0.793 58 S HN 1.309 nan 8.310 nan 0.000 0.458 62 V N 1.503 121.423 119.914 0.010 0.000 2.278 62 V HA -0.385 3.735 4.120 -0.000 0.000 0.251 62 V C 2.130 178.232 176.094 0.014 0.000 1.062 62 V CA 2.737 65.043 62.300 0.010 0.000 1.038 62 V CB -0.715 31.113 31.823 0.008 0.000 0.646 62 V HN 0.853 nan 8.190 nan 0.000 0.447 63 Q N 0.069 119.877 119.800 0.014 0.000 2.096 63 Q HA -0.315 4.025 4.340 -0.000 0.000 0.208 63 Q C 1.780 177.794 176.000 0.022 0.000 0.993 63 Q CA 2.307 58.120 55.803 0.016 0.000 0.862 63 Q CB -0.853 27.893 28.738 0.015 0.000 0.915 63 Q HN 0.605 nan 8.270 nan 0.000 0.416 64 D N 0.825 121.239 120.400 0.023 0.000 2.149 64 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 64 D C 2.185 178.507 176.300 0.036 0.000 0.990 64 D CA 1.645 55.663 54.000 0.030 0.000 0.839 64 D CB -0.052 40.764 40.800 0.027 0.000 0.948 64 D HN 0.202 nan 8.370 nan 0.000 0.460 65 V N 2.300 122.231 119.914 0.028 0.000 2.270 65 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 65 V C 2.145 178.258 176.094 0.031 0.000 1.043 65 V CA 1.467 63.784 62.300 0.028 0.000 1.014 65 V CB -0.530 31.303 31.823 0.017 0.000 0.645 65 V HN 0.152 nan 8.190 nan 0.000 0.447 66 N N 0.738 119.453 118.700 0.026 0.000 2.104 66 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 66 N C 2.085 177.615 175.510 0.032 0.000 1.024 66 N CA 2.323 55.389 53.050 0.026 0.000 0.853 66 N CB -0.581 37.918 38.487 0.020 0.000 1.008 66 N HN 0.605 nan 8.380 nan 0.000 0.424 67 R N 2.366 122.887 120.500 0.035 0.000 2.103 67 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 67 R C 2.293 178.629 176.300 0.058 0.000 1.132 67 R CA 1.588 57.713 56.100 0.042 0.000 0.925 67 R CB -1.599 28.728 30.300 0.045 0.000 0.842 67 R HN 0.211 nan 8.270 nan 0.000 0.430 68 L N 0.871 122.140 121.223 0.076 0.000 1.989 68 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 68 L C 2.558 179.471 176.870 0.073 0.000 1.071 68 L CA 2.248 57.156 54.840 0.114 0.000 0.749 68 L CB -1.068 41.070 42.059 0.132 0.000 0.890 68 L HN 0.530 nan 8.230 nan 0.000 0.431 69 L N -0.052 121.206 121.223 0.058 0.000 2.081 69 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 69 L C 2.630 179.549 176.870 0.081 0.000 1.080 69 L CA 1.677 56.560 54.840 0.072 0.000 0.754 69 L CB -0.612 41.476 42.059 0.049 0.000 0.893 69 L HN 0.261 nan 8.230 nan 0.000 0.433 70 K N 0.070 120.493 120.400 0.038 0.000 2.057 70 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 70 K C 2.072 178.654 176.600 -0.029 0.000 1.050 70 K CA 1.349 57.640 56.287 0.006 0.000 0.935 70 K CB -0.113 32.392 32.500 0.010 0.000 0.715 70 K HN 0.280 nan 8.250 nan 0.000 0.439 71 Q N -0.612 119.184 119.800 -0.007 0.000 1.956 71 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 71 Q C 1.984 177.872 176.000 -0.187 0.000 0.998 71 Q CA 2.098 57.890 55.803 -0.018 0.000 0.855 71 Q CB -0.554 28.249 28.738 0.109 0.000 0.928 71 Q HN 0.399 nan 8.270 nan 0.000 0.418 72 F N 2.270 121.880 119.950 -0.568 0.000 2.085 72 F HA -0.351 4.176 4.527 0.000 0.000 0.299 72 F C 1.703 177.306 175.800 -0.328 0.000 1.096 72 F CA 2.293 59.765 58.000 -0.881 0.000 1.227 72 F CB -0.587 37.931 39.000 -0.804 0.000 0.983 72 F HN 0.127 nan 8.300 nan 0.000 0.482 73 D N 0.475 120.529 120.400 -0.576 0.000 2.108 73 D HA -0.183 4.457 4.640 -0.000 0.000 0.190 73 D C 0.899 176.951 176.300 -0.414 0.000 0.995 73 D CA 1.609 55.277 54.000 -0.554 0.000 0.834 73 D CB -0.542 40.144 40.800 -0.190 0.000 0.967 73 D HN 0.349 nan 8.370 nan 0.000 0.446 81 K N 0.000 120.358 120.400 -0.070 0.000 0.000 81 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 81 K CA 0.000 56.254 56.287 -0.055 0.000 0.000 81 K CB 0.000 32.465 32.500 -0.059 0.000 0.000 81 K HN 0.000 nan 8.250 nan 0.000 0.000