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 2yta_1_A DATA FIRST_RESID 129 DATA SEQUENCE GSSGSSGEKP YQCKECGKSF SQRGSLAVHE RLHTGSGPSS G 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 129 G HA2 0.000 nan 3.960 nan 0.000 0.244 129 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 129 G C 0.000 174.898 174.900 -0.004 0.000 0.946 129 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 130 S N 2.857 118.555 115.700 -0.004 0.000 2.610 130 S HA 0.452 4.919 4.470 -0.005 0.000 0.273 130 S C -0.076 174.521 174.600 -0.005 0.000 1.274 130 S CA -0.284 57.913 58.200 -0.005 0.000 1.023 130 S CB 0.856 64.053 63.200 -0.006 0.000 0.962 130 S HN 0.047 8.354 8.310 -0.004 0.000 0.523 131 S N 1.269 116.966 115.700 -0.005 0.000 2.486 131 S HA 0.182 4.649 4.470 -0.005 0.000 0.144 131 S C -0.605 173.991 174.600 -0.006 0.000 1.542 131 S CA 0.154 58.351 58.200 -0.005 0.000 1.262 131 S CB 0.378 63.575 63.200 -0.004 0.000 1.462 131 S HN 0.280 8.586 8.310 -0.006 0.000 0.381 132 G N 1.497 110.293 108.800 -0.007 0.000 2.717 132 G HA2 0.232 4.188 3.960 -0.007 0.000 0.300 132 G HA3 0.232 4.187 3.960 -0.008 0.000 0.300 132 G C -1.850 173.044 174.900 -0.009 0.000 1.424 132 G CA -0.459 44.636 45.100 -0.008 0.000 1.033 132 G HN 0.123 8.409 8.290 -0.007 0.000 0.577 133 S N 0.918 116.613 115.700 -0.009 0.000 2.652 133 S HA 0.275 4.739 4.470 -0.010 0.000 0.270 133 S C 0.046 174.638 174.600 -0.012 0.000 1.243 133 S CA -0.544 57.650 58.200 -0.010 0.000 0.999 133 S CB 0.930 64.124 63.200 -0.009 0.000 0.973 133 S HN 0.066 8.371 8.310 -0.009 0.000 0.544 134 S N 2.338 118.030 115.700 -0.014 0.000 2.451 134 S HA 0.205 4.664 4.470 -0.018 0.000 0.301 134 S C -0.769 173.821 174.600 -0.018 0.000 1.116 134 S CA -0.428 57.761 58.200 -0.017 0.000 1.093 134 S CB 0.856 64.045 63.200 -0.019 0.000 1.017 134 S HN 0.156 8.458 8.310 -0.013 0.000 0.482 135 G N 3.329 112.117 108.800 -0.020 0.000 2.491 135 G HA2 0.079 4.028 3.960 -0.018 0.000 0.327 135 G HA3 0.079 4.028 3.960 -0.019 0.000 0.327 135 G C -0.938 173.948 174.900 -0.024 0.000 1.189 135 G CA -0.237 44.851 45.100 -0.020 0.000 0.956 135 G HN 0.152 8.430 8.290 -0.021 0.000 0.491 136 E N -0.285 119.900 120.200 -0.024 0.000 2.280 136 E HA 0.234 4.568 4.350 -0.026 0.000 0.264 136 E C -0.714 175.867 176.600 -0.031 0.000 1.064 136 E CA -0.375 56.009 56.400 -0.027 0.000 0.900 136 E CB 1.387 31.072 29.700 -0.026 0.000 1.123 136 E HN -0.015 8.331 8.360 -0.023 0.000 0.418 137 K N 1.378 121.760 120.400 -0.030 0.000 2.221 137 K HA 0.366 4.666 4.320 -0.033 0.000 0.243 137 K C -1.405 175.146 176.600 -0.082 0.000 0.968 137 K CA -1.544 54.725 56.287 -0.030 0.000 0.846 137 K CB 0.822 33.330 32.500 0.014 0.000 1.141 137 K HN 0.220 8.455 8.250 -0.024 0.000 0.434 138 P HA -0.041 4.198 4.420 -0.302 0.000 0.230 138 P C -1.182 175.754 177.300 -0.605 0.000 1.158 138 P CA 1.018 63.849 63.100 -0.447 0.000 0.769 138 P CB 0.497 31.800 31.700 -0.662 0.000 0.807 139 Y N -2.515 117.823 120.300 0.065 0.000 2.512 139 Y HA 0.217 4.810 4.550 0.072 0.000 0.348 139 Y C -1.529 174.434 175.900 0.104 0.000 0.990 139 Y CA -1.551 56.605 58.100 0.092 0.000 1.033 139 Y CB 2.824 41.363 38.460 0.132 0.000 1.259 139 Y HN -0.797 7.418 8.280 -0.009 0.060 0.461 140 Q N 1.926 121.887 119.800 0.269 0.000 2.281 140 Q HA 0.154 4.767 4.340 0.187 -0.161 0.263 140 Q C -2.329 173.789 176.000 0.197 0.000 0.989 140 Q CA -1.097 54.818 55.803 0.187 0.000 0.852 140 Q CB 3.211 32.010 28.738 0.102 0.000 1.337 140 Q HN 0.065 8.507 8.270 0.286 0.000 0.418 141 C N 7.451 126.887 119.300 0.227 0.000 2.653 141 C HA -0.102 4.641 4.460 0.246 -0.136 0.421 141 C C 0.711 175.794 174.990 0.155 0.000 1.334 141 C CA -0.232 58.936 59.018 0.251 0.000 1.885 141 C CB 1.879 29.866 27.740 0.411 0.000 2.645 141 C HN 0.525 8.755 8.230 0.220 0.132 0.601 142 K N 7.426 127.889 120.400 0.106 0.000 2.570 142 K HA 0.154 4.508 4.320 0.056 0.000 0.210 142 K C -0.715 175.884 176.600 -0.000 0.000 1.048 142 K CA 0.142 56.459 56.287 0.050 0.000 1.167 142 K CB -0.876 31.645 32.500 0.036 0.000 0.892 142 K HN 0.122 8.601 8.250 0.110 -0.163 0.480 143 E N -1.218 118.973 120.200 -0.014 0.000 2.414 143 E HA 0.072 4.345 4.350 -0.129 0.000 0.208 143 E C -0.265 176.318 176.600 -0.029 0.000 0.820 143 E CA 1.238 57.548 56.400 -0.150 0.000 1.143 143 E CB 0.377 29.715 29.700 -0.603 0.000 1.150 143 E HN 0.261 8.574 8.360 0.073 0.091 0.540 144 C N -3.760 115.614 119.300 0.124 0.000 3.054 144 C HA 0.480 5.010 4.460 0.116 0.000 0.527 144 C C 0.451 175.517 174.990 0.126 0.000 1.347 144 C CA -0.468 58.653 59.018 0.171 0.000 2.453 144 C CB 2.107 30.038 27.740 0.318 0.000 3.406 144 C HN -0.046 8.294 8.230 0.182 0.000 0.562 145 G N 0.721 109.603 108.800 0.137 0.000 2.151 145 G HA2 -0.275 3.828 3.960 0.074 0.000 0.140 145 G HA3 -0.275 3.720 3.960 0.058 0.000 0.140 145 G C -0.447 174.484 174.900 0.052 0.000 1.020 145 G CA -0.334 44.814 45.100 0.080 0.000 0.688 145 G HN -0.020 8.385 8.290 0.193 0.000 0.500 146 K N -0.312 120.130 120.400 0.070 0.000 2.136 146 K HA 0.100 4.341 4.320 -0.131 0.000 0.237 146 K C -1.208 175.345 176.600 -0.079 0.000 1.048 146 K CA -0.156 56.078 56.287 -0.087 0.000 0.880 146 K CB 1.064 33.410 32.500 -0.258 0.000 1.105 146 K HN -0.542 7.811 8.250 0.172 0.000 0.507 147 S N -1.449 114.075 115.700 -0.293 0.000 2.543 147 S HA 0.243 4.881 4.470 0.090 -0.113 0.271 147 S C -1.753 172.612 174.600 -0.392 0.000 1.148 147 S CA -0.464 57.650 58.200 -0.144 0.000 0.914 147 S CB 2.049 65.199 63.200 -0.083 0.000 1.096 147 S HN -0.032 7.943 8.310 -0.557 0.000 0.471 148 F N 1.059 121.052 119.950 0.071 0.000 2.611 148 F HA 0.272 4.819 4.527 0.033 0.000 0.324 148 F C -1.128 174.809 175.800 0.229 0.000 1.061 148 F CA -1.408 56.643 58.000 0.085 0.000 0.954 148 F CB 4.281 43.292 39.000 0.019 0.000 1.301 148 F HN -0.505 8.048 8.300 0.423 0.000 0.482 149 S N -2.441 113.485 115.700 0.375 0.000 2.601 149 S HA 0.057 4.736 4.470 0.348 0.000 0.244 149 S C -1.052 173.780 174.600 0.386 0.000 1.001 149 S CA -0.556 57.843 58.200 0.331 0.000 0.984 149 S CB 0.780 64.077 63.200 0.161 0.000 0.842 149 S HN 0.193 8.702 8.310 0.333 0.000 0.474 150 Q N -0.831 119.165 119.800 0.327 0.000 2.281 150 Q HA 0.172 4.645 4.340 0.221 0.000 0.263 150 Q C -0.780 174.893 176.000 -0.545 0.000 0.989 150 Q CA -0.758 55.073 55.803 0.047 0.000 0.852 150 Q CB 2.264 31.020 28.738 0.029 0.000 1.337 150 Q HN -0.381 8.016 8.270 0.344 0.079 0.418 151 R N 6.618 126.654 120.500 -0.775 0.000 2.117 151 R HA -0.377 2.955 4.340 -1.679 0.000 0.243 151 R C 1.167 177.184 176.300 -0.471 0.000 1.143 151 R CA 3.982 59.539 56.100 -0.905 0.000 0.968 151 R CB -0.254 29.848 30.300 -0.330 0.000 0.863 151 R HN 0.466 8.572 8.270 -0.273 0.000 0.444 152 G N -3.011 105.619 108.800 -0.285 0.000 2.403 152 G HA2 -0.162 3.688 3.960 -0.184 0.000 0.216 152 G HA3 -0.162 3.714 3.960 -0.140 0.000 0.216 152 G C 0.968 175.721 174.900 -0.246 0.000 1.154 152 G CA 1.617 46.595 45.100 -0.203 0.000 0.784 152 G HN 0.574 8.713 8.290 -0.228 0.014 0.538 153 S N 2.796 118.338 115.700 -0.263 0.000 2.356 153 S HA -0.176 4.151 4.470 -0.238 0.000 0.223 153 S C 2.095 176.243 174.600 -0.754 0.000 1.032 153 S CA 3.250 61.251 58.200 -0.331 0.000 1.005 153 S CB -0.341 62.796 63.200 -0.106 0.000 0.867 153 S HN -0.294 7.799 8.310 -0.222 0.084 0.449 154 L N 1.356 122.097 121.223 -0.802 0.000 2.012 154 L HA -0.376 2.901 4.340 -1.771 0.000 0.210 154 L C 1.003 177.595 176.870 -0.463 0.000 1.073 154 L CA 2.884 57.210 54.840 -0.858 0.000 0.748 154 L CB -0.397 41.446 42.059 -0.359 0.000 0.891 154 L HN -0.205 7.682 8.230 -0.571 0.000 0.431 155 A N -1.623 121.005 122.820 -0.319 0.000 1.892 155 A HA -0.384 3.862 4.320 -0.123 0.000 0.218 155 A C 2.148 179.636 177.584 -0.160 0.000 1.188 155 A CA 3.208 55.136 52.037 -0.182 0.000 0.631 155 A CB -0.906 18.002 19.000 -0.153 0.000 0.822 155 A HN -0.580 7.358 8.150 -0.354 0.000 0.447 156 V N -4.186 115.607 119.914 -0.202 0.000 2.568 156 V HA -0.474 3.581 4.120 -0.108 0.000 0.253 156 V C 1.843 177.861 176.094 -0.126 0.000 1.072 156 V CA 3.966 66.178 62.300 -0.147 0.000 1.084 156 V CB -0.942 30.797 31.823 -0.141 0.000 0.676 156 V HN -0.404 7.636 8.190 -0.251 0.000 0.469 157 H N -1.700 117.191 119.070 -0.298 0.000 2.562 157 H HA 0.044 4.515 4.556 -0.142 0.000 0.267 157 H C 0.723 176.029 175.328 -0.037 0.000 0.959 157 H CA 1.797 57.730 56.048 -0.192 0.000 1.204 157 H CB 0.708 30.334 29.762 -0.228 0.000 1.430 157 H HN -0.334 7.616 8.280 -0.286 0.158 0.545 158 E N -2.391 117.819 120.200 0.016 0.000 2.447 158 E HA -0.040 4.496 4.350 0.310 0.000 0.195 158 E C 0.564 177.191 176.600 0.047 0.000 1.028 158 E CA 1.222 57.690 56.400 0.113 0.000 0.876 158 E CB 0.573 30.317 29.700 0.072 0.000 0.885 158 E HN -0.269 7.876 8.360 -0.045 0.188 0.500 159 R N -1.576 118.910 120.500 -0.023 0.000 2.146 159 R HA 0.062 4.399 4.340 -0.006 0.000 0.206 159 R C 1.974 178.253 176.300 -0.035 0.000 1.049 159 R CA 1.584 57.669 56.100 -0.025 0.000 1.029 159 R CB -0.317 29.958 30.300 -0.041 0.000 0.949 159 R HN -0.163 8.027 8.270 -0.058 0.045 0.471 160 L N -3.012 118.158 121.223 -0.088 0.000 2.465 160 L HA -0.132 4.167 4.340 -0.069 0.000 0.224 160 L C -0.336 176.459 176.870 -0.124 0.000 1.145 160 L CA 1.774 56.549 54.840 -0.109 0.000 0.834 160 L CB -0.435 41.541 42.059 -0.139 0.000 0.944 160 L HN -0.969 7.193 8.230 -0.113 0.000 0.451 161 H N -3.178 115.797 119.070 -0.159 0.000 2.426 161 H HA -0.162 4.423 4.556 -0.171 -0.131 0.298 161 H C 1.063 176.344 175.328 -0.079 0.000 1.107 161 H CA 2.700 58.662 56.048 -0.144 0.000 1.298 161 H CB 0.270 29.949 29.762 -0.138 0.000 1.377 161 H HN -0.357 7.828 8.280 -0.056 0.061 0.519 162 T N -2.974 111.616 114.554 0.060 0.000 2.910 162 T HA -0.108 4.264 4.350 0.036 0.000 0.293 162 T C 0.329 175.032 174.700 0.005 0.000 1.015 162 T CA 0.882 62.999 62.100 0.028 0.000 1.094 162 T CB 0.487 69.363 68.868 0.013 0.000 0.968 162 T HN -0.891 7.353 8.240 0.048 0.024 0.521 163 G N 6.543 115.346 108.800 0.005 0.000 2.659 163 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.214 163 G HA3 -0.173 3.782 3.960 -0.008 0.000 0.214 163 G C -0.813 174.086 174.900 -0.000 0.000 1.191 163 G CA -0.030 45.069 45.100 -0.002 0.000 1.141 163 G HN 0.081 8.377 8.290 0.010 0.000 0.581 164 S N 2.818 118.514 115.700 -0.006 0.000 2.588 164 S HA 0.135 4.605 4.470 0.001 0.000 0.245 164 S C -0.393 174.202 174.600 -0.009 0.000 1.021 164 S CA -0.577 57.620 58.200 -0.004 0.000 1.006 164 S CB 0.481 63.678 63.200 -0.004 0.000 0.830 164 S HN 0.319 8.623 8.310 -0.011 0.000 0.468 165 G N 0.671 109.461 108.800 -0.017 0.000 4.370 165 G HA2 0.335 4.281 3.960 -0.024 0.000 0.295 165 G HA3 0.335 4.263 3.960 -0.054 0.000 0.295 165 G C -2.150 172.720 174.900 -0.050 0.000 1.312 165 G CA -0.955 44.123 45.100 -0.036 0.000 0.845 165 G HN -0.019 8.187 8.290 -0.013 0.076 0.531 166 P HA 0.176 4.860 4.420 0.169 -0.163 0.226 166 P C -0.404 176.931 177.300 0.058 0.000 1.153 166 P CA 0.636 63.785 63.100 0.082 0.000 0.777 166 P CB 1.064 32.812 31.700 0.081 0.000 0.794 167 S N -6.402 109.291 115.700 -0.011 0.000 6.084 167 S HA -0.007 4.437 4.470 -0.042 0.000 0.113 167 S C 0.076 174.680 174.600 0.008 0.000 1.162 167 S CA 0.827 59.031 58.200 0.006 0.000 1.406 167 S CB -0.343 62.903 63.200 0.077 0.000 1.969 167 S HN -0.596 7.654 8.310 -0.016 0.051 0.555 168 S N 0.739 116.448 115.700 0.016 0.000 2.599 168 S HA 0.176 4.655 4.470 0.014 0.000 0.236 168 S C 0.918 175.521 174.600 0.005 0.000 1.077 168 S CA 0.110 58.318 58.200 0.014 0.000 0.906 168 S CB 1.024 64.235 63.200 0.019 0.000 0.804 168 S HN 0.171 8.494 8.310 0.022 0.000 0.497 169 G N 0.000 108.803 108.800 0.006 0.000 0.000 169 G HA2 0.000 nan 3.960 nan 0.000 0.000 169 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 169 G CA 0.000 45.102 45.100 0.003 0.000 0.000 169 G HN 0.000 8.296 8.290 0.011 0.000 0.000