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 2x7a_1_F DATA FIRST_RESID 89 DATA SEQUENCE ATCNHTVXAL XASLDAEKAQ GQKKVEELEG EITTLNHKLQ DASAEVERLR DATA SEQUENCE RENQVLSVR 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 89 A HA 0.000 nan 4.320 nan 0.000 0.244 89 A C 0.000 177.551 177.584 -0.055 0.000 1.274 89 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 89 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 90 T N -0.468 114.110 114.554 0.039 0.000 2.777 90 T HA -0.152 4.198 4.350 0.000 0.000 0.266 90 T C 1.929 176.656 174.700 0.046 0.000 1.040 90 T CA 1.887 64.044 62.100 0.094 0.000 1.141 90 T CB -0.601 68.310 68.868 0.072 0.000 0.868 90 T HN 0.749 nan 8.240 nan 0.000 0.444 91 C N 2.222 121.523 119.300 0.002 0.000 2.413 91 C HA -0.116 4.344 4.460 0.000 0.000 0.276 91 C C 2.614 177.583 174.990 -0.035 0.000 1.236 91 C CA 0.927 59.940 59.018 -0.009 0.000 1.735 91 C CB -1.448 26.283 27.740 -0.015 0.000 2.031 91 C HN 0.480 nan 8.230 nan 0.000 0.474 92 N N 0.436 119.078 118.700 -0.097 0.000 2.060 92 N HA -0.167 4.573 4.740 0.000 0.000 0.195 92 N C 1.350 176.779 175.510 -0.134 0.000 1.028 92 N CA 2.133 55.092 53.050 -0.152 0.000 0.861 92 N CB -0.937 37.396 38.487 -0.257 0.000 1.029 92 N HN 0.753 nan 8.380 nan 0.000 0.428 93 H N -0.877 118.193 119.070 -0.000 0.000 2.423 93 H HA 0.049 4.605 4.556 0.000 0.000 0.297 93 H C 1.803 177.131 175.328 -0.000 0.000 1.075 93 H CA 1.453 57.500 56.048 -0.000 0.000 1.342 93 H CB 0.080 29.842 29.762 -0.000 0.000 1.395 93 H HN 0.170 nan 8.280 nan 0.000 0.530 94 T N 0.501 115.113 114.554 0.097 0.000 2.812 94 T HA -0.037 4.313 4.350 0.000 0.000 0.264 94 T C 1.246 175.967 174.700 0.035 0.000 1.042 94 T CA 0.388 62.522 62.100 0.058 0.000 1.140 94 T CB -0.131 68.760 68.868 0.039 0.000 0.870 94 T HN -0.023 nan 8.240 nan 0.000 0.445 101 S N -0.246 115.458 115.700 0.008 0.000 2.374 101 S HA -0.156 4.314 4.470 0.000 0.000 0.227 101 S C 1.910 176.513 174.600 0.005 0.000 1.037 101 S CA 1.973 60.176 58.200 0.006 0.000 1.024 101 S CB -0.382 62.822 63.200 0.007 0.000 0.861 101 S HN 0.613 nan 8.310 nan 0.000 0.456 102 L N 1.946 123.172 121.223 0.005 0.000 2.056 102 L HA -0.013 4.327 4.340 0.000 0.000 0.207 102 L C 1.785 178.657 176.870 0.003 0.000 1.078 102 L CA 1.918 56.760 54.840 0.004 0.000 0.749 102 L CB -1.329 40.732 42.059 0.004 0.000 0.901 102 L HN 0.199 nan 8.230 nan 0.000 0.433 103 D N -0.261 120.142 120.400 0.004 0.000 2.117 103 D HA -0.144 4.496 4.640 0.000 0.000 0.197 103 D C 2.178 178.480 176.300 0.003 0.000 0.987 103 D CA 1.488 55.489 54.000 0.003 0.000 0.829 103 D CB -0.011 40.791 40.800 0.004 0.000 0.961 103 D HN 0.416 nan 8.370 nan 0.000 0.460 104 A N 0.959 123.781 122.820 0.003 0.000 1.865 104 A HA -0.237 4.083 4.320 0.000 0.000 0.217 104 A C 2.160 179.745 177.584 0.002 0.000 1.191 104 A CA 1.998 54.036 52.037 0.002 0.000 0.623 104 A CB -0.686 18.315 19.000 0.002 0.000 0.826 104 A HN 0.117 nan 8.150 nan 0.000 0.444 105 E N 0.153 120.354 120.200 0.002 0.000 2.048 105 E HA -0.230 4.120 4.350 0.000 0.000 0.202 105 E C 1.954 178.555 176.600 0.001 0.000 1.021 105 E CA 2.133 58.534 56.400 0.001 0.000 0.825 105 E CB -0.288 29.413 29.700 0.001 0.000 0.756 105 E HN 0.614 nan 8.360 nan 0.000 0.454 106 K N -0.552 119.849 120.400 0.001 0.000 2.113 106 K HA -0.153 4.168 4.320 0.000 0.000 0.208 106 K C 2.074 178.674 176.600 0.000 0.000 1.047 106 K CA 1.358 57.646 56.287 0.001 0.000 0.928 106 K CB -0.245 32.256 32.500 0.001 0.000 0.716 106 K HN 0.217 nan 8.250 nan 0.000 0.446 107 A N 1.086 123.906 122.820 0.001 0.000 1.872 107 A HA -0.221 4.099 4.320 0.000 0.000 0.214 107 A C 2.156 179.740 177.584 -0.000 0.000 1.187 107 A CA 1.397 53.434 52.037 0.000 0.000 0.614 107 A CB -0.579 18.422 19.000 0.001 0.000 0.826 107 A HN 0.376 nan 8.150 nan 0.000 0.442 108 Q N -0.236 119.564 119.800 -0.000 0.000 2.077 108 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 108 Q C 2.042 178.041 176.000 -0.001 0.000 0.989 108 Q CA 2.223 58.026 55.803 -0.001 0.000 0.853 108 Q CB -0.721 28.017 28.738 -0.000 0.000 0.907 108 Q HN 0.547 nan 8.270 nan 0.000 0.418 109 G N 1.054 109.853 108.800 -0.001 0.000 2.529 109 G HA2 -0.386 3.574 3.960 0.000 0.000 0.219 109 G HA3 -0.386 3.574 3.960 0.000 0.000 0.219 109 G C 1.316 176.215 174.900 -0.002 0.000 1.177 109 G CA 1.429 46.529 45.100 -0.002 0.000 0.773 109 G HN 0.717 nan 8.290 nan 0.000 0.573 110 Q N -0.315 119.484 119.800 -0.002 0.000 2.398 110 Q HA 0.241 4.581 4.340 0.000 0.000 0.204 110 Q C 2.257 178.256 176.000 -0.003 0.000 0.932 110 Q CA 0.966 56.768 55.803 -0.002 0.000 0.916 110 Q CB -0.132 28.605 28.738 -0.002 0.000 1.024 110 Q HN 0.460 nan 8.270 nan 0.000 0.504 111 K N 1.244 121.643 120.400 -0.002 0.000 1.985 111 K HA -0.224 4.096 4.320 0.000 0.000 0.210 111 K C 2.062 178.660 176.600 -0.004 0.000 1.047 111 K CA 1.740 58.026 56.287 -0.002 0.000 0.932 111 K CB 0.043 32.542 32.500 -0.002 0.000 0.716 111 K HN 0.044 nan 8.250 nan 0.000 0.439 112 K N 0.708 121.106 120.400 -0.004 0.000 2.063 112 K HA -0.102 4.218 4.320 0.000 0.000 0.208 112 K C 1.817 178.414 176.600 -0.006 0.000 1.048 112 K CA 1.349 57.633 56.287 -0.004 0.000 0.928 112 K CB -0.423 32.075 32.500 -0.004 0.000 0.713 112 K HN 0.041 nan 8.250 nan 0.000 0.442 113 V N 1.917 121.828 119.914 -0.006 0.000 2.407 113 V HA -0.241 3.880 4.120 0.000 0.000 0.248 113 V C 2.248 178.337 176.094 -0.009 0.000 1.055 113 V CA 2.249 64.544 62.300 -0.007 0.000 1.049 113 V CB -0.593 31.226 31.823 -0.006 0.000 0.662 113 V HN 0.621 nan 8.190 nan 0.000 0.455 114 E N -0.123 120.072 120.200 -0.007 0.000 2.158 114 E HA -0.230 4.120 4.350 0.000 0.000 0.191 114 E C 1.912 178.506 176.600 -0.011 0.000 0.982 114 E CA 1.203 57.598 56.400 -0.009 0.000 0.823 114 E CB -0.378 29.319 29.700 -0.006 0.000 0.766 114 E HN 0.658 nan 8.360 nan 0.000 0.468 115 E N 0.548 120.742 120.200 -0.009 0.000 2.049 115 E HA -0.208 4.142 4.350 0.000 0.000 0.198 115 E C 1.970 178.562 176.600 -0.014 0.000 1.007 115 E CA 1.362 57.755 56.400 -0.010 0.000 0.809 115 E CB -0.043 29.652 29.700 -0.008 0.000 0.749 115 E HN 0.187 nan 8.360 nan 0.000 0.450 116 L N 1.066 122.280 121.223 -0.014 0.000 2.056 116 L HA -0.145 4.195 4.340 0.000 0.000 0.207 116 L C 2.035 178.891 176.870 -0.023 0.000 1.078 116 L CA 1.676 56.506 54.840 -0.016 0.000 0.749 116 L CB -0.779 41.272 42.059 -0.013 0.000 0.901 116 L HN 0.123 nan 8.230 nan 0.000 0.433 117 E N -0.969 119.218 120.200 -0.022 0.000 2.204 117 E HA -0.149 4.201 4.350 0.000 0.000 0.195 117 E C 2.133 178.709 176.600 -0.041 0.000 0.990 117 E CA 0.808 57.191 56.400 -0.028 0.000 0.821 117 E CB -0.245 29.442 29.700 -0.022 0.000 0.750 117 E HN 0.570 nan 8.360 nan 0.000 0.477 118 G N 1.127 109.906 108.800 -0.035 0.000 2.402 118 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 118 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 118 G C 1.293 176.159 174.900 -0.057 0.000 1.162 118 G CA 0.467 45.542 45.100 -0.042 0.000 0.777 118 G HN 0.203 nan 8.290 nan 0.000 0.539 119 E N -0.066 120.107 120.200 -0.044 0.000 2.150 119 E HA -0.012 4.338 4.350 0.000 0.000 0.193 119 E C 2.468 179.032 176.600 -0.060 0.000 0.985 119 E CA 0.351 56.725 56.400 -0.044 0.000 0.814 119 E CB -0.097 29.586 29.700 -0.028 0.000 0.752 119 E HN 0.471 nan 8.360 nan 0.000 0.466 120 I N 0.724 121.258 120.570 -0.060 0.000 2.252 120 I HA -0.245 3.925 4.170 0.000 0.000 0.245 120 I C 2.424 178.475 176.117 -0.111 0.000 1.102 120 I CA 1.017 62.278 61.300 -0.065 0.000 1.385 120 I CB -0.285 37.686 38.000 -0.049 0.000 1.064 120 I HN 0.096 nan 8.210 nan 0.000 0.414 121 T N 0.037 114.501 114.554 -0.149 0.000 2.708 121 T HA -0.173 4.177 4.350 0.000 0.000 0.266 121 T C 1.928 176.342 174.700 -0.477 0.000 1.037 121 T CA 2.091 64.020 62.100 -0.285 0.000 1.146 121 T CB -0.258 68.459 68.868 -0.252 0.000 0.865 121 T HN 0.344 nan 8.240 nan 0.000 0.435 122 T N 2.375 116.746 114.554 -0.305 0.000 2.665 122 T HA -0.092 4.258 4.350 0.000 0.000 0.268 122 T C 1.844 176.476 174.700 -0.113 0.000 1.035 122 T CA 0.864 62.841 62.100 -0.204 0.000 1.151 122 T CB -0.437 68.387 68.868 -0.073 0.000 0.862 122 T HN 0.048 nan 8.240 nan 0.000 0.438 123 L N 1.973 123.143 121.223 -0.088 0.000 2.012 123 L HA -0.081 4.259 4.340 0.000 0.000 0.210 123 L C 2.288 179.143 176.870 -0.025 0.000 1.073 123 L CA 1.598 56.414 54.840 -0.041 0.000 0.748 123 L CB -1.116 40.921 42.059 -0.036 0.000 0.891 123 L HN 0.277 nan 8.230 nan 0.000 0.431 124 N N -1.150 117.516 118.700 -0.057 0.000 2.166 124 N HA -0.183 4.557 4.740 0.000 0.000 0.186 124 N C 1.798 177.360 175.510 0.088 0.000 1.019 124 N CA 1.288 54.334 53.050 -0.006 0.000 0.856 124 N CB -0.297 38.177 38.487 -0.023 0.000 0.993 124 N HN 0.602 nan 8.380 nan 0.000 0.426 125 H N 0.832 119.902 119.070 0.000 0.000 2.319 125 H HA -0.048 4.508 4.556 0.000 0.000 0.299 125 H C 1.888 177.217 175.328 0.000 0.000 1.092 125 H CA 1.105 57.153 56.048 0.000 0.000 1.302 125 H CB 0.242 30.004 29.762 0.000 0.000 1.373 125 H HN 0.194 nan 8.280 nan 0.000 0.497 126 K N 0.227 120.705 120.400 0.129 0.000 2.057 126 K HA -0.116 4.204 4.320 0.000 0.000 0.206 126 K C 2.039 178.667 176.600 0.047 0.000 1.050 126 K CA 0.696 57.023 56.287 0.068 0.000 0.935 126 K CB -0.045 32.481 32.500 0.043 0.000 0.715 126 K HN 0.054 nan 8.250 nan 0.000 0.439 127 L N 1.488 122.736 121.223 0.043 0.000 2.141 127 L HA -0.156 4.184 4.340 0.000 0.000 0.209 127 L C 2.351 179.241 176.870 0.032 0.000 1.094 127 L CA 1.720 56.577 54.840 0.029 0.000 0.763 127 L CB -0.495 41.577 42.059 0.021 0.000 0.908 127 L HN 0.106 nan 8.230 nan 0.000 0.437 128 Q N -0.269 119.559 119.800 0.047 0.000 2.016 128 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 128 Q C 1.812 177.827 176.000 0.025 0.000 0.978 128 Q CA 2.086 57.912 55.803 0.038 0.000 0.833 128 Q CB -0.322 28.447 28.738 0.052 0.000 0.895 128 Q HN 0.493 nan 8.270 nan 0.000 0.427 129 D N 0.126 120.542 120.400 0.027 0.000 2.127 129 D HA -0.216 4.424 4.640 0.000 0.000 0.190 129 D C 1.658 177.966 176.300 0.013 0.000 1.000 129 D CA 1.978 55.987 54.000 0.015 0.000 0.839 129 D CB -0.678 40.132 40.800 0.017 0.000 0.955 129 D HN 0.435 nan 8.370 nan 0.000 0.446 130 A N 0.248 123.078 122.820 0.016 0.000 2.019 130 A HA -0.133 4.187 4.320 0.000 0.000 0.219 130 A C 2.360 179.949 177.584 0.010 0.000 1.164 130 A CA 1.793 53.837 52.037 0.012 0.000 0.644 130 A CB -0.337 18.670 19.000 0.013 0.000 0.805 130 A HN 0.184 nan 8.150 nan 0.000 0.449 131 S N -0.578 115.128 115.700 0.011 0.000 2.446 131 S HA 0.187 4.657 4.470 0.000 0.000 0.225 131 S C 2.144 176.747 174.600 0.006 0.000 1.016 131 S CA 0.698 58.903 58.200 0.009 0.000 0.943 131 S CB -0.135 63.072 63.200 0.010 0.000 0.786 131 S HN 0.757 nan 8.310 nan 0.000 0.508 132 A N 1.530 124.353 122.820 0.006 0.000 1.970 132 A HA 0.003 4.323 4.320 0.000 0.000 0.216 132 A C 2.072 179.657 177.584 0.002 0.000 1.170 132 A CA 0.845 52.884 52.037 0.003 0.000 0.645 132 A CB -0.239 18.762 19.000 0.001 0.000 0.816 132 A HN 0.245 nan 8.150 nan 0.000 0.447 133 E N -0.026 120.176 120.200 0.003 0.000 2.072 133 E HA -0.091 4.259 4.350 0.000 0.000 0.190 133 E C 2.197 178.799 176.600 0.003 0.000 0.982 133 E CA 1.156 57.557 56.400 0.003 0.000 0.803 133 E CB -0.408 29.294 29.700 0.003 0.000 0.755 133 E HN 0.331 nan 8.360 nan 0.000 0.453 134 V N 1.926 121.843 119.914 0.004 0.000 2.332 134 V HA -0.229 3.891 4.120 0.000 0.000 0.248 134 V C 2.498 178.594 176.094 0.003 0.000 1.055 134 V CA 1.690 63.992 62.300 0.003 0.000 1.038 134 V CB -0.357 31.469 31.823 0.004 0.000 0.651 134 V HN 0.217 nan 8.190 nan 0.000 0.450 135 E N 0.335 120.536 120.200 0.003 0.000 2.007 135 E HA -0.245 4.105 4.350 0.000 0.000 0.194 135 E C 2.417 179.018 176.600 0.001 0.000 0.999 135 E CA 1.734 58.135 56.400 0.002 0.000 0.811 135 E CB -0.262 29.439 29.700 0.002 0.000 0.762 135 E HN 0.489 nan 8.360 nan 0.000 0.450 136 R N 0.305 120.805 120.500 0.001 0.000 2.122 136 R HA -0.160 4.180 4.340 0.000 0.000 0.236 136 R C 2.795 179.095 176.300 0.000 0.000 1.129 136 R CA 1.832 57.932 56.100 0.000 0.000 0.925 136 R CB -0.618 29.682 30.300 -0.000 0.000 0.850 136 R HN 0.194 nan 8.270 nan 0.000 0.431 137 L N 0.258 121.481 121.223 0.001 0.000 2.137 137 L HA -0.264 4.076 4.340 0.000 0.000 0.213 137 L C 2.829 179.699 176.870 0.001 0.000 1.085 137 L CA 1.510 56.351 54.840 0.001 0.000 0.760 137 L CB -0.387 41.673 42.059 0.001 0.000 0.893 137 L HN 0.323 nan 8.230 nan 0.000 0.434 138 R N 0.034 120.534 120.500 0.001 0.000 2.055 138 R HA -0.130 4.210 4.340 0.000 0.000 0.228 138 R C 2.419 178.719 176.300 0.001 0.000 1.143 138 R CA 1.576 57.676 56.100 0.001 0.000 0.945 138 R CB -0.343 29.958 30.300 0.001 0.000 0.841 138 R HN 0.463 nan 8.270 nan 0.000 0.429 139 R N 0.913 121.413 120.500 0.001 0.000 2.120 139 R HA -0.150 4.190 4.340 0.000 0.000 0.234 139 R C 1.930 178.230 176.300 0.000 0.000 1.123 139 R CA 1.868 57.969 56.100 0.000 0.000 0.975 139 R CB -0.406 29.895 30.300 0.000 0.000 0.866 139 R HN 0.313 nan 8.270 nan 0.000 0.446 140 E N 1.091 121.291 120.200 0.000 0.000 2.106 140 E HA -0.169 4.181 4.350 0.000 0.000 0.192 140 E C 1.278 177.878 176.600 0.000 0.000 0.984 140 E CA 1.294 57.694 56.400 0.000 0.000 0.806 140 E CB 0.034 29.735 29.700 0.000 0.000 0.750 140 E HN 0.344 nan 8.360 nan 0.000 0.458 141 N N 0.072 118.772 118.700 0.000 0.000 2.396 141 N HA -0.124 4.616 4.740 0.000 0.000 0.180 141 N C 1.487 176.997 175.510 0.000 0.000 1.028 141 N CA 0.702 53.752 53.050 0.000 0.000 0.893 141 N CB -0.072 38.416 38.487 0.001 0.000 0.967 141 N HN 0.126 nan 8.380 nan 0.000 0.440 142 Q N 0.386 120.186 119.800 0.000 0.000 2.123 142 Q HA -0.014 4.326 4.340 0.000 0.000 0.199 142 Q C 2.027 178.027 176.000 0.000 0.000 0.966 142 Q CA 0.830 56.633 55.803 0.000 0.000 0.845 142 Q CB -0.299 28.439 28.738 0.000 0.000 0.907 142 Q HN 0.336 nan 8.270 nan 0.000 0.439 143 V N -1.684 118.230 119.914 0.000 0.000 2.379 143 V HA -0.132 3.988 4.120 0.000 0.000 0.245 143 V C 2.012 178.106 176.094 0.000 0.000 1.044 143 V CA 1.425 63.725 62.300 0.000 0.000 1.036 143 V CB -0.602 31.221 31.823 -0.000 0.000 0.664 143 V HN 0.334 nan 8.190 nan 0.000 0.453 144 L N 1.835 123.058 121.223 0.000 0.000 2.017 144 L HA -0.149 4.191 4.340 0.000 0.000 0.208 144 L C 3.105 179.975 176.870 0.000 0.000 1.073 144 L CA 2.238 57.078 54.840 0.000 0.000 0.745 144 L CB -0.797 41.262 42.059 0.000 0.000 0.894 144 L HN 0.655 nan 8.230 nan 0.000 0.432 145 S N -0.898 114.802 115.700 0.000 0.000 2.383 145 S HA -0.159 4.311 4.470 0.000 0.000 0.229 145 S C 1.885 176.485 174.600 0.000 0.000 1.030 145 S CA 1.361 59.561 58.200 0.000 0.000 1.002 145 S CB -0.873 62.327 63.200 0.000 0.000 0.829 145 S HN 0.187 nan 8.310 nan 0.000 0.467 146 V N 1.644 121.559 119.914 0.000 0.000 2.323 146 V HA 0.167 4.287 4.120 0.000 0.000 0.244 146 V C 1.818 177.912 176.094 0.000 0.000 1.041 146 V CA 1.794 64.094 62.300 0.000 0.000 1.025 146 V CB -1.367 30.456 31.823 0.000 0.000 0.656 146 V HN 0.935 nan 8.190 nan 0.000 0.451 147 R N 0.000 120.500 120.500 0.000 0.000 0.000 147 R HA 0.000 4.340 4.340 0.000 0.000 0.000 147 R CA 0.000 56.100 56.100 0.000 0.000 0.000 147 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 147 R HN 0.000 nan 8.270 nan 0.000 0.000