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 2f5z_1_L DATA FIRST_RESID 130 DATA SEQUENCE RLSPAARNIL EKHSLDASQG TATGPRGIFT KEDALKLVQL KQT 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 130 R HA 0.000 nan 4.340 nan 0.000 0.208 130 R C 0.000 176.332 176.300 0.053 0.000 0.893 130 R CA 0.000 56.123 56.100 0.039 0.000 0.921 130 R CB 0.000 30.327 30.300 0.045 0.000 0.687 131 L N 1.020 122.287 121.223 0.073 0.000 2.787 131 L HA 0.318 4.658 4.340 0.000 0.000 0.260 131 L C -1.081 175.851 176.870 0.104 0.000 0.921 131 L CA -0.122 54.781 54.840 0.104 0.000 0.984 131 L CB 1.990 44.058 42.059 0.015 0.000 1.519 131 L HN 0.702 nan 8.230 nan 0.000 0.452 132 S N 4.286 120.071 115.700 0.141 0.000 2.592 132 S HA 0.540 5.010 4.470 0.000 0.000 0.271 132 S C -1.963 172.682 174.600 0.075 0.000 1.326 132 S CA -0.574 57.680 58.200 0.090 0.000 1.024 132 S CB 1.247 64.493 63.200 0.077 0.000 0.921 132 S HN 0.595 nan 8.310 nan 0.000 0.527 133 P HA -0.119 nan 4.420 nan 0.000 0.215 133 P C 1.537 178.864 177.300 0.045 0.000 1.157 133 P CA 2.269 65.393 63.100 0.039 0.000 0.874 133 P CB -0.197 31.520 31.700 0.028 0.000 0.790 134 A N -0.431 122.417 122.820 0.048 0.000 1.930 134 A HA -0.056 4.264 4.320 0.000 0.000 0.217 134 A C 2.314 179.943 177.584 0.076 0.000 1.175 134 A CA 1.935 54.002 52.037 0.050 0.000 0.627 134 A CB -1.592 17.432 19.000 0.040 0.000 0.815 134 A HN 0.184 nan 8.150 nan 0.000 0.443 135 A N -0.116 122.767 122.820 0.105 0.000 1.877 135 A HA -0.193 4.127 4.320 0.000 0.000 0.216 135 A C 2.275 179.950 177.584 0.153 0.000 1.186 135 A CA 1.777 53.919 52.037 0.175 0.000 0.620 135 A CB -0.551 18.628 19.000 0.299 0.000 0.822 135 A HN 0.549 nan 8.150 nan 0.000 0.443 136 R N -0.343 120.218 120.500 0.101 0.000 2.083 136 R HA -0.193 4.147 4.340 0.000 0.000 0.237 136 R C 2.203 178.531 176.300 0.047 0.000 1.137 136 R CA 1.786 57.918 56.100 0.053 0.000 0.951 136 R CB -0.425 29.893 30.300 0.031 0.000 0.851 136 R HN 0.594 nan 8.270 nan 0.000 0.434 137 N N 1.014 119.742 118.700 0.045 0.000 2.069 137 N HA -0.168 4.572 4.740 0.000 0.000 0.191 137 N C 1.921 177.456 175.510 0.041 0.000 1.031 137 N CA 1.672 54.741 53.050 0.031 0.000 0.852 137 N CB -0.181 38.322 38.487 0.026 0.000 1.018 137 N HN 0.299 nan 8.380 nan 0.000 0.423 138 I N 0.956 121.573 120.570 0.078 0.000 2.286 138 I HA -0.258 3.912 4.170 0.000 0.000 0.248 138 I C 2.245 178.466 176.117 0.173 0.000 1.115 138 I CA 0.612 61.991 61.300 0.131 0.000 1.392 138 I CB -0.168 37.925 38.000 0.154 0.000 1.065 138 I HN 0.146 nan 8.210 nan 0.000 0.418 139 L N 0.265 121.570 121.223 0.137 0.000 2.017 139 L HA -0.227 4.113 4.340 0.000 0.000 0.208 139 L C 2.546 179.463 176.870 0.078 0.000 1.073 139 L CA 1.642 56.554 54.840 0.121 0.000 0.745 139 L CB -0.729 41.372 42.059 0.069 0.000 0.894 139 L HN 0.279 nan 8.230 nan 0.000 0.432 140 E N 0.522 120.742 120.200 0.034 0.000 2.085 140 E HA -0.255 4.095 4.350 0.000 0.000 0.194 140 E C 2.400 178.981 176.600 -0.031 0.000 0.994 140 E CA 1.661 58.062 56.400 0.002 0.000 0.801 140 E CB -0.211 29.484 29.700 -0.008 0.000 0.743 140 E HN 0.496 nan 8.360 nan 0.000 0.453 141 K N 1.247 121.601 120.400 -0.078 0.000 2.442 141 K HA -0.129 4.191 4.320 0.000 0.000 0.198 141 K C 1.241 177.599 176.600 -0.404 0.000 1.044 141 K CA 1.404 57.549 56.287 -0.236 0.000 0.948 141 K CB -0.573 31.743 32.500 -0.306 0.000 0.762 141 K HN 0.300 nan 8.250 nan 0.000 0.472 142 H N -1.183 117.897 119.070 0.015 0.000 2.767 142 H HA 0.238 4.794 4.556 0.000 0.000 0.260 142 H C -0.036 175.299 175.328 0.013 0.000 1.172 142 H CA 0.206 56.264 56.048 0.016 0.000 1.048 142 H CB 0.583 30.358 29.762 0.022 0.000 1.697 142 H HN 0.342 nan 8.280 nan 0.000 0.606 143 S N 1.131 116.879 115.700 0.079 0.000 3.462 143 S HA -0.188 4.282 4.470 0.000 0.000 0.370 143 S C 0.425 175.059 174.600 0.058 0.000 1.028 143 S CA 0.294 58.524 58.200 0.050 0.000 1.119 143 S CB -1.582 61.639 63.200 0.035 0.000 0.906 143 S HN 0.348 nan 8.310 nan 0.000 0.471 144 L N 1.191 122.461 121.223 0.078 0.000 2.309 144 L HA 0.552 4.892 4.340 0.000 0.000 0.282 144 L C 0.184 177.069 176.870 0.025 0.000 1.036 144 L CA -0.710 54.167 54.840 0.061 0.000 0.806 144 L CB 1.122 43.234 42.059 0.088 0.000 1.220 144 L HN 0.095 nan 8.230 nan 0.000 0.429 145 D N 2.438 122.839 120.400 0.002 0.000 2.256 145 D HA 0.340 4.980 4.640 0.000 0.000 0.240 145 D C -0.224 176.028 176.300 -0.080 0.000 1.062 145 D CA -0.458 53.516 54.000 -0.043 0.000 0.832 145 D CB 2.039 42.818 40.800 -0.035 0.000 1.135 145 D HN 0.533 nan 8.370 nan 0.000 0.484 146 A N 3.121 125.819 122.820 -0.205 0.000 2.639 146 A HA 0.432 4.752 4.320 0.000 0.000 0.295 146 A C 0.554 178.013 177.584 -0.208 0.000 1.443 146 A CA 0.228 52.033 52.037 -0.387 0.000 1.117 146 A CB -0.296 18.149 19.000 -0.925 0.000 1.098 146 A HN 0.500 nan 8.150 nan 0.000 0.552 147 S N 0.005 115.661 115.700 -0.073 0.000 2.079 147 S HA 0.096 4.566 4.470 0.000 0.000 0.237 147 S C 1.279 175.888 174.600 0.016 0.000 0.900 147 S CA 0.463 58.647 58.200 -0.028 0.000 1.599 147 S CB -0.085 63.094 63.200 -0.035 0.000 1.167 147 S HN 1.132 nan 8.310 nan 0.000 0.551 148 Q N 1.047 120.865 119.800 0.031 0.000 2.201 148 Q HA 0.700 5.040 4.340 0.000 0.000 0.236 148 Q C 0.415 176.469 176.000 0.091 0.000 0.857 148 Q CA 0.230 56.062 55.803 0.048 0.000 1.025 148 Q CB 0.428 29.188 28.738 0.036 0.000 1.124 148 Q HN 0.652 nan 8.270 nan 0.000 0.473 149 G N -1.759 107.128 108.800 0.145 0.000 2.721 149 G HA2 0.790 4.750 3.960 0.000 0.000 0.296 149 G HA3 0.790 4.750 3.960 0.000 0.000 0.296 149 G C -0.595 174.455 174.900 0.249 0.000 1.383 149 G CA 0.256 45.492 45.100 0.226 0.000 0.788 149 G HN 0.784 nan 8.290 nan 0.000 0.500 150 T N -1.116 113.555 114.554 0.195 0.000 2.848 150 T HA 0.831 5.181 4.350 0.000 0.000 0.285 150 T C -0.065 174.664 174.700 0.050 0.000 0.995 150 T CA 0.059 62.238 62.100 0.131 0.000 0.970 150 T CB 1.332 70.225 68.868 0.041 0.000 0.976 150 T HN 1.625 nan 8.240 nan 0.000 0.441 151 A N 2.697 125.619 122.820 0.170 0.000 2.354 151 A HA 0.594 4.914 4.320 0.000 0.000 0.281 151 A C 1.287 178.864 177.584 -0.011 0.000 1.174 151 A CA 0.299 52.390 52.037 0.091 0.000 0.828 151 A CB -0.286 18.887 19.000 0.289 0.000 1.099 151 A HN 1.212 nan 8.150 nan 0.000 0.516 152 T N 0.213 114.710 114.554 -0.095 0.000 3.043 152 T HA 0.374 4.724 4.350 0.000 0.000 0.272 152 T C 0.854 175.523 174.700 -0.050 0.000 0.990 152 T CA 0.411 62.473 62.100 -0.063 0.000 0.897 152 T CB -0.126 68.692 68.868 -0.082 0.000 1.111 152 T HN 0.947 nan 8.240 nan 0.000 0.529 153 G N 2.663 111.434 108.800 -0.048 0.000 2.636 153 G HA2 0.438 4.398 3.960 0.000 0.000 0.246 153 G HA3 0.438 4.398 3.960 0.000 0.000 0.246 153 G C -1.700 173.197 174.900 -0.005 0.000 1.216 153 G CA -1.103 43.981 45.100 -0.026 0.000 0.854 153 G HN 0.032 nan 8.290 nan 0.000 0.572 154 P HA -0.186 nan 4.420 nan 0.000 0.224 154 P C 1.165 178.470 177.300 0.009 0.000 0.880 154 P CA 0.908 64.009 63.100 0.002 0.000 1.070 154 P CB 0.157 31.858 31.700 0.003 0.000 0.652 155 R N 0.838 121.345 120.500 0.012 0.000 4.054 155 R HA 0.258 4.598 4.340 0.000 0.000 0.227 155 R C 1.264 177.579 176.300 0.024 0.000 1.902 155 R CA 0.840 56.949 56.100 0.015 0.000 1.590 155 R CB -1.472 28.836 30.300 0.014 0.000 1.245 155 R HN 0.600 nan 8.270 nan 0.000 0.647 156 G N 0.138 108.954 108.800 0.027 0.000 2.669 156 G HA2 -0.359 3.601 3.960 0.000 0.000 0.250 156 G HA3 -0.359 3.601 3.960 0.000 0.000 0.250 156 G C 0.537 175.472 174.900 0.059 0.000 1.247 156 G CA -0.129 44.998 45.100 0.044 0.000 0.958 156 G HN 0.281 nan 8.290 nan 0.000 0.559 157 I N -2.998 117.621 120.570 0.082 0.000 4.665 157 I HA -0.134 4.036 4.170 0.000 0.000 0.045 157 I C 0.643 176.890 176.117 0.217 0.000 0.626 157 I CA 2.499 63.863 61.300 0.106 0.000 0.809 157 I CB -1.126 36.915 38.000 0.068 0.000 0.743 157 I HN 2.498 nan 8.210 nan 0.000 0.157 158 F N 1.389 121.341 119.950 0.004 0.000 2.172 158 F HA -0.037 4.490 4.527 -0.000 0.000 0.517 158 F C 0.572 176.376 175.800 0.005 0.000 1.283 158 F CA 0.406 58.408 58.000 0.004 0.000 1.659 158 F CB -0.753 38.250 39.000 0.005 0.000 2.647 158 F HN 0.568 nan 8.300 nan 0.000 0.726 159 T N 2.270 116.679 114.554 -0.242 0.000 2.770 159 T HA 0.365 4.715 4.350 0.000 0.000 0.281 159 T C 1.317 175.924 174.700 -0.155 0.000 0.981 159 T CA -0.072 61.946 62.100 -0.137 0.000 0.955 159 T CB 1.572 70.363 68.868 -0.129 0.000 1.060 159 T HN 0.816 nan 8.240 nan 0.000 0.531 160 K N -0.138 120.231 120.400 -0.052 0.000 2.217 160 K HA -0.002 4.318 4.320 0.000 0.000 0.202 160 K C 1.967 178.529 176.600 -0.064 0.000 1.051 160 K CA 0.873 57.151 56.287 -0.014 0.000 0.952 160 K CB -0.096 32.413 32.500 0.015 0.000 0.736 160 K HN 0.673 nan 8.250 nan 0.000 0.453 161 E N 1.204 121.344 120.200 -0.101 0.000 2.077 161 E HA -0.176 4.174 4.350 0.000 0.000 0.193 161 E C 1.217 177.716 176.600 -0.169 0.000 0.989 161 E CA 1.344 57.681 56.400 -0.106 0.000 0.800 161 E CB 0.024 29.665 29.700 -0.099 0.000 0.746 161 E HN 0.392 nan 8.360 nan 0.000 0.452 162 D N -0.095 120.114 120.400 -0.319 0.000 2.218 162 D HA -0.123 4.517 4.640 0.000 0.000 0.204 162 D C 1.601 177.684 176.300 -0.361 0.000 0.976 162 D CA 1.018 54.698 54.000 -0.533 0.000 0.853 162 D CB -0.056 40.009 40.800 -1.225 0.000 0.939 162 D HN 0.187 nan 8.370 nan 0.000 0.481 163 A N 0.326 123.044 122.820 -0.170 0.000 1.878 163 A HA -0.002 4.318 4.320 0.000 0.000 0.213 163 A C 2.341 179.940 177.584 0.024 0.000 1.192 163 A CA 0.405 52.495 52.037 0.088 0.000 0.619 163 A CB -0.628 18.474 19.000 0.170 0.000 0.837 163 A HN 0.148 nan 8.150 nan 0.000 0.446 164 L N -0.087 121.124 121.223 -0.019 0.000 2.012 164 L HA -0.242 4.098 4.340 0.000 0.000 0.210 164 L C 3.168 180.009 176.870 -0.049 0.000 1.073 164 L CA 2.082 56.902 54.840 -0.034 0.000 0.748 164 L CB -0.697 41.342 42.059 -0.033 0.000 0.891 164 L HN 0.487 nan 8.230 nan 0.000 0.431 165 K N 0.093 120.460 120.400 -0.055 0.000 2.209 165 K HA -0.113 4.207 4.320 0.000 0.000 0.204 165 K C 1.896 178.479 176.600 -0.028 0.000 1.048 165 K CA 1.558 57.816 56.287 -0.048 0.000 0.940 165 K CB -0.927 31.536 32.500 -0.061 0.000 0.729 165 K HN 0.361 nan 8.250 nan 0.000 0.451 166 L N 0.732 121.952 121.223 -0.005 0.000 2.240 166 L HA -0.057 4.283 4.340 0.000 0.000 0.211 166 L C 2.574 179.436 176.870 -0.013 0.000 1.106 166 L CA 1.236 56.096 54.840 0.033 0.000 0.793 166 L CB 0.051 42.187 42.059 0.129 0.000 0.927 166 L HN 0.393 nan 8.230 nan 0.000 0.446 167 V N -3.325 116.547 119.914 -0.071 0.000 2.535 167 V HA -0.147 3.973 4.120 0.000 0.000 0.246 167 V C 2.580 178.594 176.094 -0.135 0.000 1.045 167 V CA 1.618 63.809 62.300 -0.183 0.000 1.058 167 V CB -1.176 30.401 31.823 -0.410 0.000 0.689 167 V HN 0.455 nan 8.190 nan 0.000 0.461 168 Q N 0.748 120.493 119.800 -0.092 0.000 2.124 168 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 168 Q C 2.473 178.447 176.000 -0.043 0.000 0.977 168 Q CA 3.358 59.123 55.803 -0.063 0.000 0.850 168 Q CB -1.691 27.019 28.738 -0.046 0.000 0.901 168 Q HN 1.290 nan 8.270 nan 0.000 0.429 169 L N -0.015 121.189 121.223 -0.033 0.000 2.191 169 L HA 0.201 4.541 4.340 0.000 0.000 0.212 169 L C 2.839 179.700 176.870 -0.015 0.000 1.103 169 L CA 2.746 57.577 54.840 -0.016 0.000 0.769 169 L CB -2.071 nan 42.059 nan 0.000 0.908 169 L HN 0.777 nan 8.230 nan 0.000 0.438 170 K N -0.595 119.787 120.400 -0.029 0.000 2.365 170 K HA 0.298 4.618 4.320 0.000 0.000 0.197 170 K C 1.909 178.495 176.600 -0.024 0.000 1.042 170 K CA 1.328 57.601 56.287 -0.022 0.000 0.987 170 K CB -0.915 31.565 32.500 -0.033 0.000 0.779 170 K HN 1.070 nan 8.250 nan 0.000 0.484 171 Q N 0.396 120.175 119.800 -0.036 0.000 2.201 171 Q HA 0.479 4.819 4.340 0.000 0.000 0.217 171 Q C 1.348 177.338 176.000 -0.017 0.000 0.860 171 Q CA 0.476 56.262 55.803 -0.027 0.000 0.984 171 Q CB -1.251 27.464 28.738 -0.039 0.000 1.095 171 Q HN 0.827 nan 8.270 nan 0.000 0.477 172 T N 0.000 114.546 114.554 -0.014 0.000 3.816 172 T HA 0.000 4.350 4.350 0.000 0.000 0.228 172 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 172 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 172 T HN 0.000 nan 8.240 nan 0.000 0.658