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 2o8g_1_J DATA FIRST_RESID 12 DATA SEQUENCE KGILKNXXXX XXXXXXXXXX XXXXXXXXXX XXKSQKWDEM NILATXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLS PEEREKKRQF EMKRKLHYNE GLNIKLARQL DATA SEQUENCE ISKDLHD 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.599 176.600 -0.002 0.000 0.988 12 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 12 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 13 G N 2.084 110.883 108.800 -0.002 0.000 2.544 13 G HA2 0.392 4.352 3.960 -0.000 0.000 0.242 13 G HA3 0.392 4.352 3.960 -0.000 0.000 0.242 13 G C 0.669 175.567 174.900 -0.002 0.000 1.247 13 G CA -0.830 44.269 45.100 -0.002 0.000 0.840 13 G HN 0.898 nan 8.290 nan 0.000 0.578 14 I N -0.693 119.875 120.570 -0.002 0.000 4.025 14 I HA 0.394 4.564 4.170 -0.000 0.000 0.336 14 I C 0.176 176.291 176.117 -0.004 0.000 1.390 14 I CA -0.421 60.877 61.300 -0.004 0.000 1.099 14 I CB 0.423 38.420 38.000 -0.004 0.000 1.049 14 I HN 0.193 nan 8.210 nan 0.000 0.394 15 L N 2.188 123.410 121.223 -0.003 0.000 2.312 15 L HA 0.341 4.681 4.340 -0.000 0.000 0.287 15 L C 1.064 177.932 176.870 -0.003 0.000 1.091 15 L CA 0.285 55.123 54.840 -0.003 0.000 0.846 15 L CB 0.557 42.615 42.059 -0.001 0.000 1.219 15 L HN 0.082 nan 8.230 nan 0.000 0.439 16 K N 2.103 122.501 120.400 -0.004 0.000 2.211 16 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 16 K C 0.419 177.016 176.600 -0.004 0.000 1.050 16 K CA 1.133 57.417 56.287 -0.004 0.000 0.945 16 K CB -0.136 32.361 32.500 -0.006 0.000 0.732 16 K HN 0.798 nan 8.250 nan 0.000 0.451 45 S N 0.760 116.425 115.700 -0.058 0.000 2.500 45 S HA 0.230 4.700 4.470 -0.000 0.000 0.301 45 S C -1.429 173.102 174.600 -0.115 0.000 1.092 45 S CA -0.659 57.496 58.200 -0.075 0.000 1.030 45 S CB 1.479 64.642 63.200 -0.062 0.000 1.031 45 S HN 0.506 nan 8.310 nan 0.000 0.483 46 Q N 3.650 123.356 119.800 -0.156 0.000 2.304 46 Q HA 0.299 4.639 4.340 -0.000 0.000 0.260 46 Q C -0.997 174.794 176.000 -0.348 0.000 0.965 46 Q CA 0.255 55.901 55.803 -0.261 0.000 0.898 46 Q CB 0.568 29.128 28.738 -0.298 0.000 1.196 46 Q HN 0.511 nan 8.270 nan 0.000 0.402 47 K N 3.409 123.561 120.400 -0.413 0.000 2.480 47 K HA 0.381 4.701 4.320 -0.000 0.000 0.258 47 K C -1.222 175.081 176.600 -0.495 0.000 0.990 47 K CA -0.520 55.532 56.287 -0.393 0.000 0.857 47 K CB 1.252 33.660 32.500 -0.154 0.000 1.384 47 K HN 0.581 nan 8.250 nan 0.000 0.446 48 W N 0.891 122.191 121.300 -0.001 0.000 2.469 48 W HA 0.200 4.860 4.660 -0.000 0.000 0.320 48 W C 0.490 177.008 176.519 -0.001 0.000 1.086 48 W CA -0.498 56.847 57.345 -0.001 0.000 1.211 48 W CB 0.855 30.315 29.460 -0.001 0.000 1.298 48 W HN 0.365 nan 8.180 nan 0.000 0.525 49 D N 3.432 123.986 120.400 0.258 0.000 2.455 49 D HA -0.039 4.601 4.640 -0.000 0.000 0.234 49 D C 1.126 177.506 176.300 0.133 0.000 1.224 49 D CA 0.393 54.481 54.000 0.146 0.000 0.999 49 D CB 0.490 41.355 40.800 0.109 0.000 1.072 49 D HN 0.419 nan 8.370 nan 0.000 0.514 50 E N 2.529 122.799 120.200 0.116 0.000 2.160 50 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 50 E C 1.545 178.170 176.600 0.042 0.000 0.991 50 E CA 0.839 57.285 56.400 0.076 0.000 0.810 50 E CB 0.038 29.777 29.700 0.066 0.000 0.742 50 E HN 0.492 nan 8.360 nan 0.000 0.466 51 M N 1.287 120.911 119.600 0.040 0.000 2.200 51 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 51 M C 1.791 178.104 176.300 0.022 0.000 1.066 51 M CA 0.986 56.301 55.300 0.025 0.000 1.127 51 M CB -0.367 32.246 32.600 0.023 0.000 1.379 51 M HN 0.033 nan 8.290 nan 0.000 0.420 52 N N 0.566 119.286 118.700 0.035 0.000 2.188 52 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 52 N C 1.479 177.001 175.510 0.019 0.000 1.018 52 N CA 1.326 54.395 53.050 0.032 0.000 0.858 52 N CB 0.056 38.573 38.487 0.050 0.000 0.989 52 N HN 0.290 nan 8.380 nan 0.000 0.426 53 I N 1.392 121.972 120.570 0.016 0.000 2.286 53 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 53 I C 2.489 178.590 176.117 -0.027 0.000 1.115 53 I CA 0.653 61.940 61.300 -0.021 0.000 1.392 53 I CB -1.131 36.838 38.000 -0.052 0.000 1.065 53 I HN 0.215 nan 8.210 nan 0.000 0.418 54 L N 0.870 122.084 121.223 -0.014 0.000 2.093 54 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 54 L C 2.649 179.511 176.870 -0.013 0.000 1.085 54 L CA 1.177 56.008 54.840 -0.015 0.000 0.755 54 L CB -0.252 41.802 42.059 -0.008 0.000 0.904 54 L HN 0.190 nan 8.230 nan 0.000 0.435 55 A N -1.049 121.767 122.820 -0.006 0.000 2.121 55 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 55 A C 1.239 178.818 177.584 -0.009 0.000 1.154 55 A CA 1.298 53.332 52.037 -0.005 0.000 0.679 55 A CB -0.748 18.254 19.000 0.002 0.000 0.795 55 A HN 0.516 nan 8.150 nan 0.000 0.458 131 S N 1.823 117.517 115.700 -0.009 0.000 2.552 131 S HA 0.361 4.831 4.470 -0.000 0.000 0.289 131 S C -0.848 173.750 174.600 -0.004 0.000 1.304 131 S CA 0.299 58.495 58.200 -0.007 0.000 1.063 131 S CB 0.734 63.928 63.200 -0.010 0.000 0.848 131 S HN 0.755 nan 8.310 nan 0.000 0.499 132 P HA -0.124 nan 4.420 nan 0.000 0.217 132 P C 1.233 178.533 177.300 0.000 0.000 1.151 132 P CA 1.088 64.187 63.100 -0.001 0.000 0.849 132 P CB 0.137 31.837 31.700 -0.001 0.000 0.787 133 E N -0.706 119.493 120.200 -0.002 0.000 2.250 133 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 133 E C 1.518 178.117 176.600 -0.002 0.000 0.986 133 E CA 0.628 57.028 56.400 -0.001 0.000 0.849 133 E CB 0.113 29.811 29.700 -0.003 0.000 0.797 133 E HN 0.355 nan 8.360 nan 0.000 0.482 134 E N 0.041 120.238 120.200 -0.005 0.000 2.442 134 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 134 E C 1.934 178.532 176.600 -0.004 0.000 1.030 134 E CA -0.046 56.349 56.400 -0.009 0.000 0.869 134 E CB 0.240 29.930 29.700 -0.017 0.000 0.857 134 E HN 0.012 nan 8.360 nan 0.000 0.505 135 R N 1.064 121.565 120.500 0.001 0.000 2.161 135 R HA -0.107 4.232 4.340 -0.000 0.000 0.213 135 R C 2.018 178.328 176.300 0.017 0.000 1.055 135 R CA 1.025 57.130 56.100 0.008 0.000 0.996 135 R CB 0.224 30.528 30.300 0.007 0.000 0.901 135 R HN -0.048 nan 8.270 nan 0.000 0.456 136 E N 1.050 121.259 120.200 0.015 0.000 2.047 136 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 136 E C 1.668 178.287 176.600 0.031 0.000 0.987 136 E CA 1.365 57.777 56.400 0.020 0.000 0.799 136 E CB -0.006 29.702 29.700 0.014 0.000 0.752 136 E HN 0.007 nan 8.360 nan 0.000 0.449 137 K N 0.688 121.103 120.400 0.026 0.000 2.074 137 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 137 K C 2.142 178.783 176.600 0.067 0.000 1.048 137 K CA 1.312 57.619 56.287 0.035 0.000 0.926 137 K CB -0.214 32.291 32.500 0.008 0.000 0.713 137 K HN 0.122 nan 8.250 nan 0.000 0.444 138 K N 0.358 120.789 120.400 0.052 0.000 2.097 138 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 138 K C 2.203 178.887 176.600 0.140 0.000 1.050 138 K CA 0.812 57.150 56.287 0.084 0.000 0.938 138 K CB 0.017 32.542 32.500 0.040 0.000 0.718 138 K HN 0.043 nan 8.250 nan 0.000 0.442 139 R N 0.444 120.998 120.500 0.089 0.000 2.092 139 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 139 R C 2.131 178.476 176.300 0.074 0.000 1.119 139 R CA 1.081 57.225 56.100 0.073 0.000 0.970 139 R CB 0.110 30.437 30.300 0.044 0.000 0.864 139 R HN 0.249 nan 8.270 nan 0.000 0.440 140 Q N -0.543 119.306 119.800 0.081 0.000 2.119 140 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 140 Q C 1.833 177.882 176.000 0.082 0.000 0.972 140 Q CA 1.127 56.970 55.803 0.066 0.000 0.847 140 Q CB -0.307 28.467 28.738 0.060 0.000 0.903 140 Q HN 0.298 nan 8.270 nan 0.000 0.433 141 F N 1.908 121.854 119.950 -0.006 0.000 2.102 141 F HA -0.170 4.357 4.527 0.000 0.000 0.298 141 F C 2.131 177.932 175.800 0.002 0.000 1.105 141 F CA 1.544 59.539 58.000 -0.009 0.000 1.239 141 F CB 0.039 39.033 39.000 -0.009 0.000 0.991 141 F HN 0.043 nan 8.300 nan 0.000 0.474 142 E N -0.119 120.099 120.200 0.030 0.000 2.110 142 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 142 E C 2.227 178.773 176.600 -0.090 0.000 0.988 142 E CA 1.734 58.109 56.400 -0.041 0.000 0.804 142 E CB -0.198 29.547 29.700 0.076 0.000 0.745 142 E HN 0.457 nan 8.360 nan 0.000 0.458 143 M N -0.017 119.551 119.600 -0.054 0.000 2.132 143 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 143 M C 2.145 178.394 176.300 -0.085 0.000 1.065 143 M CA 1.350 56.622 55.300 -0.047 0.000 1.122 143 M CB 0.094 32.682 32.600 -0.019 0.000 1.365 143 M HN -0.117 nan 8.290 nan 0.000 0.411 144 K N -0.413 119.907 120.400 -0.133 0.000 2.057 144 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 144 K C 2.097 178.563 176.600 -0.223 0.000 1.049 144 K CA 1.443 57.630 56.287 -0.166 0.000 0.931 144 K CB -0.080 32.302 32.500 -0.197 0.000 0.714 144 K HN 0.191 nan 8.250 nan 0.000 0.440 145 R N 0.847 121.137 120.500 -0.350 0.000 2.092 145 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 145 R C 2.137 178.399 176.300 -0.064 0.000 1.119 145 R CA 1.462 57.374 56.100 -0.314 0.000 0.970 145 R CB 0.036 30.077 30.300 -0.432 0.000 0.864 145 R HN 0.007 nan 8.270 nan 0.000 0.440 146 K N 0.251 120.628 120.400 -0.039 0.000 2.057 146 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 146 K C 1.996 178.607 176.600 0.017 0.000 1.050 146 K CA 1.163 57.467 56.287 0.028 0.000 0.935 146 K CB -0.070 32.433 32.500 0.005 0.000 0.715 146 K HN 0.155 nan 8.250 nan 0.000 0.439 147 L N 0.471 121.681 121.223 -0.021 0.000 2.156 147 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 147 L C 2.193 179.041 176.870 -0.038 0.000 1.095 147 L CA 1.837 56.663 54.840 -0.024 0.000 0.770 147 L CB -0.483 41.558 42.059 -0.030 0.000 0.914 147 L HN 0.279 nan 8.230 nan 0.000 0.439 148 H N -1.230 117.729 119.070 -0.186 0.000 2.395 148 H HA -0.096 4.460 4.556 0.000 0.000 0.299 148 H C 0.262 175.433 175.328 -0.262 0.000 1.070 148 H CA 1.389 57.266 56.048 -0.286 0.000 1.356 148 H CB -0.221 29.256 29.762 -0.475 0.000 1.401 148 H HN 0.431 nan 8.280 nan 0.000 0.524 149 Y N 1.824 122.077 120.300 -0.078 0.000 2.667 149 Y HA 0.072 4.622 4.550 0.000 0.000 0.340 149 Y C 0.525 176.367 175.900 -0.097 0.000 1.303 149 Y CA -0.547 57.489 58.100 -0.108 0.000 1.769 149 Y CB -0.207 38.246 38.460 -0.012 0.000 1.804 149 Y HN 0.476 nan 8.280 nan 0.000 0.451 150 N N -0.880 117.812 118.700 -0.013 0.000 2.238 150 N HA -0.005 4.735 4.740 -0.000 0.000 0.222 150 N C 0.586 176.088 175.510 -0.015 0.000 1.133 150 N CA -0.041 53.000 53.050 -0.014 0.000 0.854 150 N CB 0.050 38.512 38.487 -0.043 0.000 1.041 150 N HN 0.354 nan 8.380 nan 0.000 0.510 151 E N 0.751 120.951 120.200 -0.001 0.000 2.187 151 E HA -0.118 4.232 4.350 -0.000 0.000 0.199 151 E C 1.942 178.540 176.600 -0.004 0.000 1.004 151 E CA 1.718 58.116 56.400 -0.004 0.000 0.813 151 E CB -0.656 29.051 29.700 0.013 0.000 0.736 151 E HN 0.595 nan 8.360 nan 0.000 0.468 152 G N 0.821 109.621 108.800 -0.001 0.000 2.475 152 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 152 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 152 G C 1.530 176.426 174.900 -0.007 0.000 1.125 152 G CA 0.857 45.954 45.100 -0.004 0.000 0.755 152 G HN 0.276 nan 8.290 nan 0.000 0.565 153 L N -0.071 121.147 121.223 -0.009 0.000 2.201 153 L HA 0.124 4.464 4.340 -0.000 0.000 0.212 153 L C 1.858 178.722 176.870 -0.011 0.000 1.105 153 L CA 1.427 56.261 54.840 -0.010 0.000 0.775 153 L CB -0.070 41.981 42.059 -0.013 0.000 0.913 153 L HN 0.215 nan 8.230 nan 0.000 0.440 154 N N -1.491 117.202 118.700 -0.012 0.000 2.203 154 N HA 0.176 4.916 4.740 -0.000 0.000 0.207 154 N C 1.470 176.975 175.510 -0.010 0.000 1.130 154 N CA -0.060 52.983 53.050 -0.012 0.000 0.861 154 N CB 0.287 38.766 38.487 -0.015 0.000 1.005 154 N HN 0.275 nan 8.380 nan 0.000 0.507 155 I N 1.079 121.644 120.570 -0.009 0.000 2.179 155 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 155 I C 2.431 178.543 176.117 -0.008 0.000 1.088 155 I CA 1.275 62.571 61.300 -0.008 0.000 1.357 155 I CB -0.051 37.944 38.000 -0.007 0.000 1.051 155 I HN 0.135 nan 8.210 nan 0.000 0.409 156 K N 0.817 121.211 120.400 -0.009 0.000 2.026 156 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 156 K C 2.189 178.783 176.600 -0.011 0.000 1.048 156 K CA 1.545 57.826 56.287 -0.010 0.000 0.929 156 K CB -0.154 32.340 32.500 -0.010 0.000 0.713 156 K HN 0.129 nan 8.250 nan 0.000 0.439 157 L N 0.678 121.895 121.223 -0.010 0.000 2.046 157 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 157 L C 2.135 179.000 176.870 -0.008 0.000 1.077 157 L CA 2.030 56.864 54.840 -0.010 0.000 0.747 157 L CB -0.611 41.442 42.059 -0.009 0.000 0.896 157 L HN 0.177 nan 8.230 nan 0.000 0.432 158 A N -0.170 122.646 122.820 -0.007 0.000 1.908 158 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 158 A C 2.447 180.028 177.584 -0.005 0.000 1.181 158 A CA 2.051 54.085 52.037 -0.005 0.000 0.627 158 A CB -0.602 18.396 19.000 -0.004 0.000 0.818 158 A HN 0.535 nan 8.150 nan 0.000 0.445 159 R N -0.940 119.556 120.500 -0.007 0.000 2.066 159 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 159 R C 2.553 178.845 176.300 -0.013 0.000 1.131 159 R CA 1.691 57.786 56.100 -0.009 0.000 0.955 159 R CB -0.340 29.953 30.300 -0.010 0.000 0.851 159 R HN 0.689 nan 8.270 nan 0.000 0.432 160 Q N 0.410 120.200 119.800 -0.016 0.000 2.061 160 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 160 Q C 2.190 178.180 176.000 -0.016 0.000 0.984 160 Q CA 1.473 57.263 55.803 -0.022 0.000 0.846 160 Q CB -0.140 28.585 28.738 -0.021 0.000 0.902 160 Q HN 0.334 nan 8.270 nan 0.000 0.421 161 L N -0.006 121.212 121.223 -0.007 0.000 2.046 161 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 161 L C 2.259 179.133 176.870 0.006 0.000 1.077 161 L CA 1.017 55.858 54.840 0.001 0.000 0.747 161 L CB -0.322 41.738 42.059 0.002 0.000 0.896 161 L HN 0.281 nan 8.230 nan 0.000 0.432 162 I N -1.185 119.387 120.570 0.003 0.000 2.226 162 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 162 I C 2.654 178.778 176.117 0.012 0.000 1.100 162 I CA 1.011 62.316 61.300 0.008 0.000 1.374 162 I CB -0.219 37.784 38.000 0.004 0.000 1.057 162 I HN 0.145 nan 8.210 nan 0.000 0.413 163 S N 0.837 116.538 115.700 0.001 0.000 2.353 163 S HA -0.238 4.232 4.470 -0.000 0.000 0.222 163 S C 1.953 176.561 174.600 0.014 0.000 1.035 163 S CA 1.927 60.123 58.200 -0.007 0.000 1.025 163 S CB -0.259 62.915 63.200 -0.043 0.000 0.902 163 S HN 0.496 nan 8.310 nan 0.000 0.440 164 K N 0.641 121.048 120.400 0.012 0.000 2.365 164 K HA -0.005 4.315 4.320 -0.000 0.000 0.199 164 K C 0.742 177.424 176.600 0.137 0.000 1.045 164 K CA 1.586 57.926 56.287 0.089 0.000 0.962 164 K CB -0.133 32.394 32.500 0.045 0.000 0.759 164 K HN 0.131 nan 8.250 nan 0.000 0.469 165 D N 0.723 121.167 120.400 0.075 0.000 2.249 165 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 165 D C 1.595 177.930 176.300 0.058 0.000 0.962 165 D CA 0.422 54.455 54.000 0.056 0.000 0.860 165 D CB 0.211 41.031 40.800 0.033 0.000 0.955 165 D HN 0.203 nan 8.370 nan 0.000 0.505 166 L N 0.180 121.447 121.223 0.072 0.000 2.102 166 L HA -0.013 4.327 4.340 -0.000 0.000 0.202 166 L C 1.725 178.654 176.870 0.098 0.000 1.076 166 L CA 1.327 56.207 54.840 0.067 0.000 0.761 166 L CB -0.439 41.652 42.059 0.053 0.000 0.921 166 L HN 0.156 nan 8.230 nan 0.000 0.444 167 H N -0.782 118.288 119.070 -0.000 0.000 2.572 167 H HA 0.105 4.661 4.556 -0.000 0.000 0.278 167 H C -0.342 174.986 175.328 -0.000 0.000 1.050 167 H CA -0.012 56.036 56.048 -0.000 0.000 1.168 167 H CB -0.583 29.179 29.762 -0.000 0.000 1.316 167 H HN 0.407 nan 8.280 nan 0.000 0.610 168 D N 0.000 120.385 120.400 -0.025 0.000 6.856 168 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 168 D CA 0.000 53.956 54.000 -0.074 0.000 0.868 168 D CB 0.000 40.803 40.800 0.004 0.000 0.688 168 D HN 0.000 nan 8.370 nan 0.000 0.683