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_D 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 0.000 176.644 176.519 0.208 0.000 1.175 117 W CA 0.000 57.420 57.345 0.124 0.000 1.226 117 W CB 0.000 29.476 29.460 0.027 0.000 1.126 118 M N 0.585 120.380 119.600 0.325 0.000 2.159 118 M HA -0.152 4.343 4.480 0.025 0.000 0.263 118 M C 1.948 178.358 176.300 0.185 0.000 1.063 118 M CA 2.246 57.683 55.300 0.227 0.000 1.110 118 M CB -0.322 32.367 32.600 0.149 0.000 1.374 118 M HN -0.016 nan 8.290 nan 0.000 0.411 119 E N -0.064 120.229 120.200 0.155 0.000 2.072 119 E HA -0.220 4.145 4.350 0.025 0.000 0.191 119 E C 1.678 178.362 176.600 0.141 0.000 0.985 119 E CA 1.564 58.030 56.400 0.110 0.000 0.801 119 E CB -0.401 29.341 29.700 0.072 0.000 0.750 119 E HN 0.508 nan 8.360 nan 0.000 0.452 120 W N 1.468 122.759 121.300 -0.014 0.000 2.318 120 W HA -0.237 4.440 4.660 0.030 0.000 0.313 120 W C 1.918 178.479 176.519 0.070 0.000 1.221 120 W CA 2.494 59.828 57.345 -0.018 0.000 1.266 120 W CB -0.735 28.646 29.460 -0.132 0.000 1.150 120 W HN 0.236 nan 8.180 nan 0.000 0.496 121 D N -0.638 119.933 120.400 0.285 0.000 2.104 121 D HA -0.226 4.429 4.640 0.025 0.000 0.194 121 D C 2.255 178.518 176.300 -0.062 0.000 0.994 121 D CA 1.949 55.999 54.000 0.084 0.000 0.830 121 D CB -0.233 40.713 40.800 0.243 0.000 0.959 121 D HN 0.089 nan 8.370 nan 0.000 0.452 122 R N -0.048 120.451 120.500 -0.002 0.000 2.083 122 R HA -0.111 4.244 4.340 0.025 0.000 0.237 122 R C 2.258 178.511 176.300 -0.079 0.000 1.137 122 R CA 1.268 57.349 56.100 -0.031 0.000 0.951 122 R CB -0.157 30.142 30.300 -0.002 0.000 0.851 122 R HN 0.310 nan 8.270 nan 0.000 0.434 123 E N 0.545 120.696 120.200 -0.083 0.000 2.077 123 E HA -0.166 4.199 4.350 0.025 0.000 0.193 123 E C 2.094 178.652 176.600 -0.069 0.000 0.989 123 E CA 0.836 57.206 56.400 -0.049 0.000 0.800 123 E CB -0.126 29.576 29.700 0.004 0.000 0.746 123 E HN 0.272 nan 8.360 nan 0.000 0.452 124 I N 2.178 122.576 120.570 -0.287 0.000 2.163 124 I HA -0.278 3.907 4.170 0.025 0.000 0.243 124 I C 1.857 177.886 176.117 -0.146 0.000 1.085 124 I CA 1.210 62.322 61.300 -0.313 0.000 1.347 124 I CB -1.170 36.447 38.000 -0.639 0.000 1.044 124 I HN 0.089 nan 8.210 nan 0.000 0.408 125 N N 1.217 119.834 118.700 -0.139 0.000 2.120 125 N HA -0.168 4.587 4.740 0.025 0.000 0.188 125 N C 1.798 177.257 175.510 -0.085 0.000 1.024 125 N CA 1.214 54.209 53.050 -0.090 0.000 0.852 125 N CB -0.271 38.172 38.487 -0.073 0.000 1.003 125 N HN 0.428 nan 8.380 nan 0.000 0.424 126 K N -0.195 120.132 120.400 -0.122 0.000 2.026 126 K HA -0.097 4.238 4.320 0.025 0.000 0.208 126 K C 1.904 178.365 176.600 -0.231 0.000 1.048 126 K CA 1.142 57.308 56.287 -0.202 0.000 0.929 126 K CB -0.259 32.059 32.500 -0.303 0.000 0.713 126 K HN 0.200 nan 8.250 nan 0.000 0.439 127 Y N 1.156 121.414 120.300 -0.069 0.000 2.314 127 Y HA -0.146 4.400 4.550 -0.006 0.000 0.293 127 Y C 2.577 178.454 175.900 -0.038 0.000 1.129 127 Y CA 1.099 59.167 58.100 -0.053 0.000 1.201 127 Y CB -0.517 37.903 38.460 -0.066 0.000 0.999 127 Y HN 0.060 nan 8.280 nan 0.000 0.541 128 T N -1.292 113.306 114.554 0.073 0.000 2.708 128 T HA -0.226 4.139 4.350 0.025 0.000 0.266 128 T C 2.236 176.965 174.700 0.049 0.000 1.037 128 T CA 1.633 63.759 62.100 0.043 0.000 1.146 128 T CB -0.538 68.326 68.868 -0.006 0.000 0.865 128 T HN 0.355 nan 8.240 nan 0.000 0.435 129 S N 0.848 116.556 115.700 0.013 0.000 2.368 129 S HA -0.090 4.395 4.470 0.025 0.000 0.225 129 S C 2.034 176.667 174.600 0.055 0.000 1.030 129 S CA 0.931 59.147 58.200 0.027 0.000 0.999 129 S CB -0.484 62.706 63.200 -0.017 0.000 0.844 129 S HN 0.296 nan 8.310 nan 0.000 0.459 130 L N 1.558 122.793 121.223 0.020 0.000 1.994 130 L HA 0.098 4.453 4.340 0.025 0.000 0.208 130 L C 2.185 179.091 176.870 0.061 0.000 1.071 130 L CA 1.847 56.703 54.840 0.026 0.000 0.745 130 L CB -0.748 41.315 42.059 0.007 0.000 0.892 130 L HN 0.496 nan 8.230 nan 0.000 0.431 131 I N -1.409 119.214 120.570 0.089 0.000 2.394 131 I HA -0.329 3.856 4.170 0.025 0.000 0.251 131 I C 2.455 178.616 176.117 0.073 0.000 1.136 131 I CA 1.346 62.693 61.300 0.077 0.000 1.425 131 I CB -0.147 37.900 38.000 0.079 0.000 1.079 131 I HN 0.516 nan 8.210 nan 0.000 0.425 132 H N 0.233 119.310 119.070 0.010 0.000 2.353 132 H HA -0.153 4.417 4.556 0.024 0.000 0.300 132 H C 2.353 177.682 175.328 0.002 0.000 1.090 132 H CA 2.211 58.262 56.048 0.004 0.000 1.327 132 H CB -0.080 29.681 29.762 -0.000 0.000 1.383 132 H HN 0.218 nan 8.280 nan 0.000 0.508 133 S N -0.128 115.563 115.700 -0.016 0.000 2.370 133 S HA -0.128 4.356 4.470 0.025 0.000 0.226 133 S C 2.279 176.829 174.600 -0.082 0.000 1.033 133 S CA 1.355 59.517 58.200 -0.064 0.000 1.011 133 S CB -0.293 62.906 63.200 -0.002 0.000 0.852 133 S HN 0.356 nan 8.310 nan 0.000 0.457 134 L N 0.661 121.857 121.223 -0.044 0.000 2.093 134 L HA -0.042 4.313 4.340 0.025 0.000 0.208 134 L C 2.172 179.009 176.870 -0.055 0.000 1.085 134 L CA 0.988 55.808 54.840 -0.034 0.000 0.755 134 L CB -0.478 41.579 42.059 -0.005 0.000 0.904 134 L HN 0.288 nan 8.230 nan 0.000 0.435 135 I N -0.613 119.911 120.570 -0.077 0.000 2.226 135 I HA -0.238 3.947 4.170 0.025 0.000 0.245 135 I C 2.602 178.647 176.117 -0.120 0.000 1.100 135 I CA 1.025 62.275 61.300 -0.084 0.000 1.374 135 I CB -0.242 37.717 38.000 -0.069 0.000 1.057 135 I HN 0.256 nan 8.210 nan 0.000 0.413 136 E N 0.406 120.483 120.200 -0.205 0.000 2.051 136 E HA -0.305 4.060 4.350 0.025 0.000 0.192 136 E C 2.042 178.584 176.600 -0.098 0.000 0.991 136 E CA 1.309 57.601 56.400 -0.180 0.000 0.799 136 E CB -0.362 29.189 29.700 -0.249 0.000 0.748 136 E HN 0.567 nan 8.360 nan 0.000 0.449 137 Q N 0.653 120.405 119.800 -0.081 0.000 2.096 137 Q HA -0.139 4.216 4.340 0.025 0.000 0.204 137 Q C 2.176 178.153 176.000 -0.039 0.000 0.982 137 Q CA 1.966 57.739 55.803 -0.049 0.000 0.850 137 Q CB 0.056 28.771 28.738 -0.038 0.000 0.901 137 Q HN 0.064 nan 8.270 nan 0.000 0.422 138 S N 0.437 116.113 115.700 -0.040 0.000 2.383 138 S HA -0.209 4.276 4.470 0.025 0.000 0.227 138 S C 1.767 176.351 174.600 -0.027 0.000 1.026 138 S CA 1.297 59.480 58.200 -0.029 0.000 0.981 138 S CB -0.274 62.911 63.200 -0.025 0.000 0.818 138 S HN 0.456 nan 8.310 nan 0.000 0.472 139 Q N 1.365 121.144 119.800 -0.036 0.000 2.050 139 Q HA -0.175 4.180 4.340 0.025 0.000 0.202 139 Q C 1.595 177.581 176.000 -0.024 0.000 0.980 139 Q CA 1.399 57.184 55.803 -0.029 0.000 0.840 139 Q CB -0.143 28.573 28.738 -0.037 0.000 0.898 139 Q HN 0.410 nan 8.270 nan 0.000 0.424 140 N N 0.385 119.068 118.700 -0.028 0.000 2.120 140 N HA -0.197 4.558 4.740 0.025 0.000 0.188 140 N C 1.704 177.204 175.510 -0.016 0.000 1.024 140 N CA 1.412 54.449 53.050 -0.021 0.000 0.852 140 N CB -0.417 38.056 38.487 -0.023 0.000 1.003 140 N HN 0.257 nan 8.380 nan 0.000 0.424 141 Q N 0.970 120.760 119.800 -0.017 0.000 2.124 141 Q HA -0.128 4.227 4.340 0.025 0.000 0.202 141 Q C 1.943 177.937 176.000 -0.011 0.000 0.977 141 Q CA 1.414 57.209 55.803 -0.013 0.000 0.850 141 Q CB -0.276 28.454 28.738 -0.013 0.000 0.901 141 Q HN 0.253 nan 8.270 nan 0.000 0.429 142 Q N 0.476 120.269 119.800 -0.012 0.000 2.050 142 Q HA -0.162 4.192 4.340 0.025 0.000 0.202 142 Q C 1.673 177.669 176.000 -0.008 0.000 0.980 142 Q CA 2.151 57.949 55.803 -0.009 0.000 0.840 142 Q CB -0.109 28.623 28.738 -0.010 0.000 0.898 142 Q HN 0.569 nan 8.270 nan 0.000 0.424 143 E N 0.028 120.223 120.200 -0.008 0.000 2.058 143 E HA -0.248 4.117 4.350 0.025 0.000 0.194 143 E C 1.934 178.531 176.600 -0.006 0.000 0.997 143 E CA 1.396 57.792 56.400 -0.007 0.000 0.801 143 E CB -0.176 29.520 29.700 -0.007 0.000 0.746 143 E HN 0.294 nan 8.360 nan 0.000 0.450 144 K N 0.746 121.142 120.400 -0.007 0.000 2.026 144 K HA -0.164 4.171 4.320 0.025 0.000 0.208 144 K C 1.884 178.481 176.600 -0.005 0.000 1.048 144 K CA 1.495 57.779 56.287 -0.006 0.000 0.929 144 K CB 0.073 32.569 32.500 -0.006 0.000 0.713 144 K HN -0.028 nan 8.250 nan 0.000 0.439 145 N N 1.202 119.899 118.700 -0.005 0.000 2.104 145 N HA -0.165 4.589 4.740 0.025 0.000 0.190 145 N C 1.452 176.960 175.510 -0.004 0.000 1.024 145 N CA 1.500 54.547 53.050 -0.004 0.000 0.853 145 N CB -0.161 38.324 38.487 -0.005 0.000 1.008 145 N HN 0.369 nan 8.380 nan 0.000 0.424 146 E N 0.637 120.835 120.200 -0.004 0.000 2.072 146 E HA -0.139 4.226 4.350 0.025 0.000 0.191 146 E C 1.901 178.499 176.600 -0.003 0.000 0.985 146 E CA 0.787 57.185 56.400 -0.003 0.000 0.801 146 E CB -0.100 29.599 29.700 -0.003 0.000 0.750 146 E HN 0.471 nan 8.360 nan 0.000 0.452 147 Q N 0.577 120.375 119.800 -0.003 0.000 2.170 147 Q HA -0.175 4.179 4.340 0.025 0.000 0.203 147 Q C 1.786 177.785 176.000 -0.002 0.000 0.976 147 Q CA 1.013 56.815 55.803 -0.002 0.000 0.858 147 Q CB -0.028 28.709 28.738 -0.003 0.000 0.907 147 Q HN 0.358 nan 8.270 nan 0.000 0.433 148 E N 0.378 120.577 120.200 -0.003 0.000 2.338 148 E HA -0.057 4.308 4.350 0.025 0.000 0.197 148 E C 0.529 177.127 176.600 -0.002 0.000 1.007 148 E CA 0.014 56.412 56.400 -0.002 0.000 0.849 148 E CB 0.051 29.749 29.700 -0.003 0.000 0.774 148 E HN 0.285 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 4.355 4.340 0.025 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