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 3aha_1_F DATA FIRST_RESID 117 DATA SEQUENCE WMEWDREINK YTSLIHSLIE QSQNQQEKNE QEL 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 117 W HA 0.000 nan 4.660 nan 0.000 0.303 117 W C 0.000 176.637 176.519 0.196 0.000 1.175 117 W CA 0.000 57.405 57.345 0.100 0.000 1.226 117 W CB 0.000 29.461 29.460 0.002 0.000 1.126 118 M N 0.668 120.464 119.600 0.326 0.000 2.132 118 M HA -0.143 4.337 4.480 0.001 0.000 0.263 118 M C 1.705 178.123 176.300 0.197 0.000 1.065 118 M CA 1.579 57.018 55.300 0.232 0.000 1.122 118 M CB -0.461 32.230 32.600 0.153 0.000 1.365 118 M HN -0.065 nan 8.290 nan 0.000 0.411 119 E N -0.494 119.805 120.200 0.166 0.000 2.072 119 E HA -0.220 4.131 4.350 0.001 0.000 0.191 119 E C 1.665 178.362 176.600 0.162 0.000 0.985 119 E CA 1.299 57.773 56.400 0.123 0.000 0.801 119 E CB -0.386 29.364 29.700 0.083 0.000 0.750 119 E HN 0.640 nan 8.360 nan 0.000 0.452 120 W N 2.860 124.167 121.300 0.012 0.000 2.335 120 W HA -0.207 4.452 4.660 -0.001 0.000 0.311 120 W C 1.631 178.204 176.519 0.091 0.000 1.213 120 W CA 1.942 59.295 57.345 0.014 0.000 1.274 120 W CB -0.121 29.299 29.460 -0.068 0.000 1.148 120 W HN -0.015 nan 8.180 nan 0.000 0.498 121 D N -0.427 120.187 120.400 0.357 0.000 2.123 121 D HA -0.247 4.393 4.640 0.001 0.000 0.196 121 D C 2.118 178.415 176.300 -0.004 0.000 0.992 121 D CA 1.872 55.971 54.000 0.164 0.000 0.833 121 D CB -0.643 40.311 40.800 0.257 0.000 0.954 121 D HN 0.257 nan 8.370 nan 0.000 0.455 122 R N 0.939 121.458 120.500 0.032 0.000 2.073 122 R HA -0.128 4.213 4.340 0.001 0.000 0.234 122 R C 1.979 178.250 176.300 -0.049 0.000 1.134 122 R CA 1.371 57.469 56.100 -0.004 0.000 0.952 122 R CB 0.047 30.357 30.300 0.017 0.000 0.850 122 R HN 0.200 nan 8.270 nan 0.000 0.433 123 E N 0.260 120.428 120.200 -0.054 0.000 2.106 123 E HA -0.159 4.191 4.350 0.001 0.000 0.192 123 E C 2.068 178.640 176.600 -0.048 0.000 0.984 123 E CA 0.890 57.277 56.400 -0.021 0.000 0.806 123 E CB 0.005 29.721 29.700 0.027 0.000 0.750 123 E HN 0.347 nan 8.360 nan 0.000 0.458 124 I N 2.091 122.494 120.570 -0.278 0.000 2.163 124 I HA -0.263 3.908 4.170 0.001 0.000 0.243 124 I C 1.902 177.937 176.117 -0.137 0.000 1.085 124 I CA 1.253 62.361 61.300 -0.321 0.000 1.347 124 I CB -1.061 36.554 38.000 -0.641 0.000 1.044 124 I HN 0.124 nan 8.210 nan 0.000 0.408 125 N N 1.271 119.900 118.700 -0.118 0.000 2.084 125 N HA -0.164 4.576 4.740 0.001 0.000 0.190 125 N C 1.797 177.264 175.510 -0.072 0.000 1.030 125 N CA 1.212 54.217 53.050 -0.074 0.000 0.849 125 N CB -0.250 38.203 38.487 -0.057 0.000 1.012 125 N HN 0.412 nan 8.380 nan 0.000 0.423 126 K N -0.245 120.094 120.400 -0.103 0.000 2.026 126 K HA -0.122 4.199 4.320 0.001 0.000 0.208 126 K C 1.907 178.374 176.600 -0.221 0.000 1.048 126 K CA 1.196 57.372 56.287 -0.185 0.000 0.929 126 K CB -0.254 32.078 32.500 -0.279 0.000 0.713 126 K HN 0.221 nan 8.250 nan 0.000 0.439 127 Y N 1.109 121.367 120.300 -0.071 0.000 2.314 127 Y HA -0.137 4.415 4.550 0.002 0.000 0.293 127 Y C 2.607 178.482 175.900 -0.042 0.000 1.129 127 Y CA 1.108 59.174 58.100 -0.057 0.000 1.201 127 Y CB -0.487 37.929 38.460 -0.074 0.000 0.999 127 Y HN 0.049 nan 8.280 nan 0.000 0.541 128 T N -1.206 113.392 114.554 0.074 0.000 2.746 128 T HA -0.244 4.106 4.350 0.001 0.000 0.267 128 T C 2.231 176.958 174.700 0.045 0.000 1.039 128 T CA 1.672 63.797 62.100 0.041 0.000 1.142 128 T CB -0.544 68.320 68.868 -0.005 0.000 0.866 128 T HN 0.345 nan 8.240 nan 0.000 0.444 129 S N 0.838 116.544 115.700 0.010 0.000 2.356 129 S HA -0.088 4.382 4.470 0.001 0.000 0.223 129 S C 2.039 176.668 174.600 0.048 0.000 1.032 129 S CA 1.069 59.280 58.200 0.018 0.000 1.005 129 S CB -0.501 62.684 63.200 -0.025 0.000 0.867 129 S HN 0.327 nan 8.310 nan 0.000 0.449 130 L N 1.656 122.883 121.223 0.008 0.000 2.017 130 L HA 0.044 4.385 4.340 0.001 0.000 0.208 130 L C 2.105 179.007 176.870 0.054 0.000 1.073 130 L CA 1.826 56.673 54.840 0.011 0.000 0.745 130 L CB -0.724 41.317 42.059 -0.029 0.000 0.894 130 L HN 0.447 nan 8.230 nan 0.000 0.432 131 I N -1.058 119.563 120.570 0.085 0.000 2.226 131 I HA -0.338 3.832 4.170 0.001 0.000 0.245 131 I C 2.522 178.683 176.117 0.073 0.000 1.100 131 I CA 1.577 62.924 61.300 0.078 0.000 1.374 131 I CB -0.534 37.517 38.000 0.084 0.000 1.057 131 I HN 0.442 nan 8.210 nan 0.000 0.413 132 H N 0.807 119.883 119.070 0.009 0.000 2.319 132 H HA -0.151 4.406 4.556 0.000 0.000 0.299 132 H C 2.409 177.737 175.328 0.001 0.000 1.092 132 H CA 2.133 58.183 56.048 0.003 0.000 1.302 132 H CB -0.021 29.740 29.762 -0.001 0.000 1.373 132 H HN 0.139 nan 8.280 nan 0.000 0.497 133 S N -0.072 115.636 115.700 0.013 0.000 2.370 133 S HA -0.143 4.328 4.470 0.001 0.000 0.226 133 S C 2.298 176.857 174.600 -0.068 0.000 1.033 133 S CA 1.392 59.568 58.200 -0.041 0.000 1.011 133 S CB -0.318 62.887 63.200 0.009 0.000 0.852 133 S HN 0.348 nan 8.310 nan 0.000 0.457 134 L N 0.709 121.909 121.223 -0.038 0.000 2.056 134 L HA -0.039 4.301 4.340 0.001 0.000 0.207 134 L C 2.192 179.030 176.870 -0.054 0.000 1.078 134 L CA 1.024 55.845 54.840 -0.031 0.000 0.749 134 L CB -0.473 41.584 42.059 -0.003 0.000 0.901 134 L HN 0.291 nan 8.230 nan 0.000 0.433 135 I N -0.672 119.852 120.570 -0.077 0.000 2.252 135 I HA -0.233 3.937 4.170 0.001 0.000 0.245 135 I C 2.585 178.629 176.117 -0.121 0.000 1.102 135 I CA 1.004 62.252 61.300 -0.087 0.000 1.385 135 I CB -0.274 37.679 38.000 -0.077 0.000 1.064 135 I HN 0.268 nan 8.210 nan 0.000 0.414 136 E N 0.477 120.557 120.200 -0.200 0.000 2.051 136 E HA -0.305 4.045 4.350 0.001 0.000 0.192 136 E C 2.059 178.603 176.600 -0.094 0.000 0.991 136 E CA 1.330 57.625 56.400 -0.174 0.000 0.799 136 E CB -0.317 29.244 29.700 -0.232 0.000 0.748 136 E HN 0.565 nan 8.360 nan 0.000 0.449 137 Q N 0.595 120.349 119.800 -0.077 0.000 2.096 137 Q HA -0.134 4.207 4.340 0.001 0.000 0.204 137 Q C 2.209 178.186 176.000 -0.037 0.000 0.982 137 Q CA 1.822 57.597 55.803 -0.047 0.000 0.850 137 Q CB 0.076 28.793 28.738 -0.036 0.000 0.901 137 Q HN 0.063 nan 8.270 nan 0.000 0.422 138 S N 0.526 116.202 115.700 -0.039 0.000 2.368 138 S HA -0.190 4.280 4.470 0.001 0.000 0.225 138 S C 1.818 176.401 174.600 -0.028 0.000 1.030 138 S CA 1.350 59.533 58.200 -0.029 0.000 0.999 138 S CB -0.215 62.970 63.200 -0.026 0.000 0.844 138 S HN 0.442 nan 8.310 nan 0.000 0.459 139 Q N 1.056 120.834 119.800 -0.037 0.000 2.050 139 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 139 Q C 1.878 177.863 176.000 -0.025 0.000 0.980 139 Q CA 1.196 56.981 55.803 -0.031 0.000 0.840 139 Q CB -0.289 28.425 28.738 -0.039 0.000 0.898 139 Q HN 0.457 nan 8.270 nan 0.000 0.424 140 N N 0.629 119.312 118.700 -0.028 0.000 2.120 140 N HA -0.189 4.551 4.740 0.001 0.000 0.188 140 N C 1.732 177.232 175.510 -0.016 0.000 1.024 140 N CA 1.220 54.257 53.050 -0.021 0.000 0.852 140 N CB -0.274 38.200 38.487 -0.022 0.000 1.003 140 N HN 0.191 nan 8.380 nan 0.000 0.424 141 Q N 0.956 120.746 119.800 -0.017 0.000 2.119 141 Q HA -0.116 4.224 4.340 0.001 0.000 0.201 141 Q C 1.949 177.942 176.000 -0.011 0.000 0.972 141 Q CA 1.348 57.144 55.803 -0.013 0.000 0.847 141 Q CB -0.230 28.501 28.738 -0.013 0.000 0.903 141 Q HN 0.230 nan 8.270 nan 0.000 0.433 142 Q N 0.111 119.904 119.800 -0.012 0.000 2.050 142 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 142 Q C 1.698 177.693 176.000 -0.008 0.000 0.980 142 Q CA 1.876 57.673 55.803 -0.010 0.000 0.840 142 Q CB -0.122 28.609 28.738 -0.011 0.000 0.898 142 Q HN 0.392 nan 8.270 nan 0.000 0.424 143 E N 0.350 120.544 120.200 -0.009 0.000 2.077 143 E HA -0.200 4.151 4.350 0.001 0.000 0.193 143 E C 1.812 178.408 176.600 -0.006 0.000 0.989 143 E CA 1.196 57.591 56.400 -0.007 0.000 0.800 143 E CB -0.261 29.434 29.700 -0.008 0.000 0.746 143 E HN 0.447 nan 8.360 nan 0.000 0.452 144 K N 0.803 121.199 120.400 -0.007 0.000 2.026 144 K HA -0.149 4.171 4.320 0.001 0.000 0.208 144 K C 1.776 178.373 176.600 -0.005 0.000 1.048 144 K CA 1.367 57.650 56.287 -0.006 0.000 0.929 144 K CB 0.032 32.528 32.500 -0.007 0.000 0.713 144 K HN -0.046 nan 8.250 nan 0.000 0.439 145 N N 1.272 119.969 118.700 -0.006 0.000 2.120 145 N HA -0.157 4.583 4.740 0.001 0.000 0.188 145 N C 1.489 176.997 175.510 -0.004 0.000 1.024 145 N CA 1.447 54.494 53.050 -0.005 0.000 0.852 145 N CB -0.184 38.300 38.487 -0.005 0.000 1.003 145 N HN 0.376 nan 8.380 nan 0.000 0.424 146 E N 0.638 120.836 120.200 -0.004 0.000 2.106 146 E HA -0.145 4.206 4.350 0.001 0.000 0.192 146 E C 1.929 178.528 176.600 -0.003 0.000 0.984 146 E CA 0.799 57.197 56.400 -0.003 0.000 0.806 146 E CB -0.077 29.621 29.700 -0.003 0.000 0.750 146 E HN 0.453 nan 8.360 nan 0.000 0.458 147 Q N 0.613 120.411 119.800 -0.003 0.000 2.124 147 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 147 Q C 1.797 177.796 176.000 -0.003 0.000 0.977 147 Q CA 1.146 56.947 55.803 -0.003 0.000 0.850 147 Q CB 0.036 28.772 28.738 -0.003 0.000 0.901 147 Q HN 0.306 nan 8.270 nan 0.000 0.429 148 E N 0.227 120.425 120.200 -0.003 0.000 2.338 148 E HA -0.064 4.286 4.350 0.001 0.000 0.197 148 E C 0.374 176.973 176.600 -0.002 0.000 1.007 148 E CA -0.030 56.368 56.400 -0.003 0.000 0.849 148 E CB 0.068 29.766 29.700 -0.003 0.000 0.774 148 E HN 0.287 nan 8.360 nan 0.000 0.506 149 L N 0.000 121.222 121.223 -0.002 0.000 2.949 149 L HA 0.000 4.340 4.340 0.001 0.000 0.249 149 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 149 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502