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 2eq9_1_F DATA FIRST_RESID 129 DATA SEQUENCE MLAVPAARKL ARELGIPIEE VPGSGPLGRV RVEDVRAYAE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 129 M C 0.000 176.288 176.300 -0.020 0.000 1.140 129 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 129 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 130 L N 2.768 123.978 121.223 -0.021 0.000 2.504 130 L HA 1.021 5.361 4.340 0.000 0.000 0.265 130 L C -1.266 175.594 176.870 -0.017 0.000 0.975 130 L CA -0.517 54.313 54.840 -0.016 0.000 0.864 130 L CB 1.427 43.477 42.059 -0.014 0.000 1.212 130 L HN 0.744 nan 8.230 nan 0.000 0.416 131 A N 3.236 126.047 122.820 -0.014 0.000 2.355 131 A HA 0.793 5.113 4.320 0.000 0.000 0.317 131 A C 0.079 177.659 177.584 -0.007 0.000 1.094 131 A CA -0.574 51.456 52.037 -0.013 0.000 0.764 131 A CB 1.903 20.894 19.000 -0.014 0.000 1.230 131 A HN 1.022 nan 8.150 nan 0.000 0.448 132 V N 0.715 120.626 119.914 -0.005 0.000 2.963 132 V HA 0.254 4.374 4.120 0.000 0.000 0.306 132 V C -1.710 174.383 176.094 -0.001 0.000 1.077 132 V CA -0.808 61.490 62.300 -0.002 0.000 1.124 132 V CB 0.214 32.036 31.823 -0.001 0.000 0.987 132 V HN 0.703 nan 8.190 nan 0.000 0.487 133 P HA -0.207 nan 4.420 nan 0.000 0.216 133 P C 1.739 179.040 177.300 0.003 0.000 1.157 133 P CA 2.761 65.861 63.100 0.001 0.000 0.880 133 P CB -0.060 31.641 31.700 0.001 0.000 0.791 134 A N -0.194 122.628 122.820 0.003 0.000 1.883 134 A HA -0.186 4.134 4.320 0.000 0.000 0.217 134 A C 2.359 179.947 177.584 0.008 0.000 1.186 134 A CA 2.462 54.502 52.037 0.005 0.000 0.624 134 A CB -1.676 17.327 19.000 0.005 0.000 0.822 134 A HN 0.217 nan 8.150 nan 0.000 0.444 135 A N -0.331 122.493 122.820 0.007 0.000 1.933 135 A HA -0.151 4.169 4.320 0.000 0.000 0.218 135 A C 2.245 179.836 177.584 0.010 0.000 1.175 135 A CA 1.432 53.475 52.037 0.009 0.000 0.628 135 A CB -0.459 18.544 19.000 0.005 0.000 0.814 135 A HN 0.570 nan 8.150 nan 0.000 0.444 136 R N -0.473 120.031 120.500 0.006 0.000 2.081 136 R HA -0.096 4.244 4.340 0.000 0.000 0.235 136 R C 2.271 178.577 176.300 0.010 0.000 1.131 136 R CA 1.329 57.433 56.100 0.006 0.000 0.960 136 R CB -0.338 29.964 30.300 0.003 0.000 0.856 136 R HN 0.402 nan 8.270 nan 0.000 0.436 137 K N 1.218 121.624 120.400 0.009 0.000 2.097 137 K HA -0.094 4.226 4.320 0.000 0.000 0.205 137 K C 1.989 178.596 176.600 0.013 0.000 1.050 137 K CA 0.818 57.111 56.287 0.009 0.000 0.938 137 K CB -0.109 32.395 32.500 0.007 0.000 0.718 137 K HN 0.150 nan 8.250 nan 0.000 0.442 138 L N 0.936 122.168 121.223 0.015 0.000 2.156 138 L HA -0.055 4.285 4.340 0.000 0.000 0.208 138 L C 2.111 178.996 176.870 0.026 0.000 1.095 138 L CA 1.749 56.600 54.840 0.019 0.000 0.770 138 L CB -1.017 41.054 42.059 0.020 0.000 0.914 138 L HN 0.121 nan 8.230 nan 0.000 0.439 139 A N 0.212 123.049 122.820 0.029 0.000 1.930 139 A HA -0.183 4.137 4.320 0.000 0.000 0.217 139 A C 2.302 179.906 177.584 0.035 0.000 1.175 139 A CA 1.161 53.222 52.037 0.041 0.000 0.627 139 A CB -0.393 18.630 19.000 0.038 0.000 0.815 139 A HN 0.450 nan 8.150 nan 0.000 0.443 140 R N -0.193 120.321 120.500 0.024 0.000 2.092 140 R HA -0.083 4.257 4.340 0.000 0.000 0.231 140 R C 1.883 178.193 176.300 0.017 0.000 1.119 140 R CA 1.411 57.522 56.100 0.019 0.000 0.970 140 R CB -0.283 30.025 30.300 0.014 0.000 0.864 140 R HN 0.655 nan 8.270 nan 0.000 0.440 141 E N 0.574 120.783 120.200 0.016 0.000 2.268 141 E HA -0.099 4.251 4.350 0.000 0.000 0.195 141 E C 1.177 177.785 176.600 0.012 0.000 0.995 141 E CA 0.688 57.095 56.400 0.012 0.000 0.836 141 E CB 0.142 29.849 29.700 0.011 0.000 0.763 141 E HN 0.321 nan 8.360 nan 0.000 0.491 142 L N -0.044 121.190 121.223 0.018 0.000 2.741 142 L HA 0.255 4.595 4.340 0.000 0.000 0.237 142 L C 0.898 177.778 176.870 0.017 0.000 1.178 142 L CA -0.171 54.678 54.840 0.015 0.000 0.973 142 L CB 0.191 42.262 42.059 0.020 0.000 1.255 142 L HN 0.134 nan 8.230 nan 0.000 0.498 143 G N 1.798 110.610 108.800 0.019 0.000 2.341 143 G HA2 -0.294 3.666 3.960 0.000 0.000 0.292 143 G HA3 -0.294 3.666 3.960 0.000 0.000 0.292 143 G C 0.022 174.943 174.900 0.034 0.000 1.021 143 G CA 0.245 45.358 45.100 0.021 0.000 0.905 143 G HN 0.417 nan 8.290 nan 0.000 0.508 144 I N 1.333 121.934 120.570 0.052 0.000 2.382 144 I HA 0.266 4.436 4.170 0.000 0.000 0.285 144 I C -1.931 174.237 176.117 0.086 0.000 1.007 144 I CA -2.510 58.846 61.300 0.094 0.000 1.142 144 I CB 2.141 40.224 38.000 0.138 0.000 1.289 144 I HN -0.096 nan 8.210 nan 0.000 0.453 145 P HA -0.010 nan 4.420 nan 0.000 0.264 145 P C 0.899 178.216 177.300 0.029 0.000 1.229 145 P CA -0.050 63.077 63.100 0.046 0.000 0.780 145 P CB 1.079 32.803 31.700 0.041 0.000 0.808 146 I N 4.691 125.270 120.570 0.014 0.000 2.300 146 I HA -0.281 3.889 4.170 0.000 0.000 0.252 146 I C 1.877 177.965 176.117 -0.048 0.000 1.119 146 I CA 1.714 63.008 61.300 -0.011 0.000 1.384 146 I CB -0.545 37.451 38.000 -0.006 0.000 1.062 146 I HN 0.355 nan 8.210 nan 0.000 0.426 147 E N -0.071 120.106 120.200 -0.038 0.000 2.515 147 E HA -0.167 4.183 4.350 0.000 0.000 0.201 147 E C 0.921 177.469 176.600 -0.086 0.000 1.071 147 E CA 0.684 57.052 56.400 -0.052 0.000 0.880 147 E CB -0.425 29.257 29.700 -0.030 0.000 0.828 147 E HN 0.598 nan 8.360 nan 0.000 0.540 148 E N 0.619 120.746 120.200 -0.122 0.000 2.489 148 E HA 0.139 4.489 4.350 0.000 0.000 0.204 148 E C 0.214 176.485 176.600 -0.549 0.000 1.006 148 E CA -0.080 56.197 56.400 -0.206 0.000 0.936 148 E CB 0.922 30.582 29.700 -0.066 0.000 1.002 148 E HN 0.029 nan 8.360 nan 0.000 0.488 149 V N 5.608 125.234 119.914 -0.479 0.000 2.455 149 V HA 0.140 4.260 4.120 0.000 0.000 0.273 149 V C -2.014 173.871 176.094 -0.349 0.000 1.045 149 V CA -1.387 60.554 62.300 -0.599 0.000 0.976 149 V CB 0.788 32.466 31.823 -0.242 0.000 0.993 149 V HN 0.018 nan 8.190 nan 0.000 0.475 150 P HA 0.193 nan 4.420 nan 0.000 0.276 150 P C 0.378 177.625 177.300 -0.088 0.000 1.253 150 P CA 0.183 63.188 63.100 -0.159 0.000 0.766 150 P CB 1.164 32.796 31.700 -0.112 0.000 0.845 151 G N 2.216 110.976 108.800 -0.066 0.000 2.529 151 G HA2 0.283 4.243 3.960 0.000 0.000 0.277 151 G HA3 0.283 4.243 3.960 0.000 0.000 0.277 151 G C 0.712 175.598 174.900 -0.023 0.000 1.383 151 G CA 0.199 45.276 45.100 -0.039 0.000 1.050 151 G HN 0.573 nan 8.290 nan 0.000 0.526 152 S N -2.609 113.083 115.700 -0.014 0.000 2.560 152 S HA 0.303 4.773 4.470 0.000 0.000 0.281 152 S C 1.281 175.878 174.600 -0.006 0.000 1.075 152 S CA 0.652 58.848 58.200 -0.007 0.000 1.295 152 S CB -0.347 62.852 63.200 -0.001 0.000 1.156 152 S HN 1.079 nan 8.310 nan 0.000 0.627 153 G N 3.218 112.014 108.800 -0.008 0.000 2.597 153 G HA2 0.329 4.289 3.960 0.000 0.000 0.283 153 G HA3 0.329 4.289 3.960 0.000 0.000 0.283 153 G C -0.659 174.237 174.900 -0.006 0.000 1.319 153 G CA -0.145 44.951 45.100 -0.006 0.000 1.054 153 G HN 0.290 nan 8.290 nan 0.000 0.583 154 P HA -0.038 nan 4.420 nan 0.000 0.218 154 P C 0.371 177.667 177.300 -0.007 0.000 1.148 154 P CA 1.089 64.186 63.100 -0.005 0.000 0.822 154 P CB 0.382 32.079 31.700 -0.004 0.000 0.784 155 L N -1.203 120.015 121.223 -0.008 0.000 2.367 155 L HA 0.328 4.668 4.340 0.000 0.000 0.263 155 L C 0.567 177.429 176.870 -0.014 0.000 1.473 155 L CA 0.754 55.588 54.840 -0.010 0.000 0.807 155 L CB 0.148 42.202 42.059 -0.009 0.000 0.968 155 L HN 0.336 nan 8.230 nan 0.000 0.520 156 G N 1.859 110.649 108.800 -0.017 0.000 2.157 156 G HA2 -0.273 3.687 3.960 0.000 0.000 0.239 156 G HA3 -0.273 3.687 3.960 0.000 0.000 0.239 156 G C 0.550 175.436 174.900 -0.023 0.000 0.982 156 G CA 0.343 45.430 45.100 -0.022 0.000 0.650 156 G HN 0.485 nan 8.290 nan 0.000 0.527 157 R N 0.677 121.166 120.500 -0.017 0.000 2.267 157 R HA 0.470 4.810 4.340 0.000 0.000 0.319 157 R C 0.238 176.528 176.300 -0.017 0.000 1.067 157 R CA -0.342 55.749 56.100 -0.016 0.000 0.936 157 R CB 0.570 30.863 30.300 -0.010 0.000 1.006 157 R HN 0.057 nan 8.270 nan 0.000 0.452 158 V N 6.437 126.339 119.914 -0.020 0.000 2.488 158 V HA 0.264 4.384 4.120 0.000 0.000 0.277 158 V C 0.549 176.637 176.094 -0.009 0.000 1.046 158 V CA -0.199 62.089 62.300 -0.020 0.000 0.986 158 V CB 0.964 32.770 31.823 -0.029 0.000 0.989 158 V HN 0.728 nan 8.190 nan 0.000 0.475 159 R N 2.996 123.494 120.500 -0.003 0.000 2.856 159 R HA 0.497 4.838 4.340 0.000 0.000 0.258 159 R C 1.046 177.351 176.300 0.009 0.000 1.066 159 R CA -0.791 55.311 56.100 0.003 0.000 1.045 159 R CB 1.452 31.754 30.300 0.004 0.000 1.178 159 R HN 0.397 nan 8.270 nan 0.000 0.499 160 V N 1.587 121.508 119.914 0.011 0.000 2.407 160 V HA -0.242 3.878 4.120 0.000 0.000 0.248 160 V C 1.594 177.701 176.094 0.022 0.000 1.055 160 V CA 1.961 64.271 62.300 0.016 0.000 1.049 160 V CB -0.461 31.370 31.823 0.013 0.000 0.662 160 V HN 0.671 nan 8.190 nan 0.000 0.455 161 E N 0.052 120.263 120.200 0.019 0.000 2.268 161 E HA -0.164 4.186 4.350 0.000 0.000 0.195 161 E C 1.788 178.408 176.600 0.032 0.000 0.995 161 E CA 1.156 57.569 56.400 0.022 0.000 0.836 161 E CB -0.262 29.448 29.700 0.017 0.000 0.763 161 E HN 0.600 nan 8.360 nan 0.000 0.491 162 D N 0.048 120.466 120.400 0.029 0.000 2.137 162 D HA -0.068 4.572 4.640 0.000 0.000 0.202 162 D C 1.946 178.288 176.300 0.069 0.000 0.970 162 D CA 0.850 54.871 54.000 0.035 0.000 0.837 162 D CB -0.049 40.756 40.800 0.008 0.000 0.981 162 D HN 0.068 nan 8.370 nan 0.000 0.475 163 V N 1.121 121.072 119.914 0.062 0.000 2.626 163 V HA -0.195 3.925 4.120 0.000 0.000 0.252 163 V C 2.793 178.957 176.094 0.116 0.000 1.067 163 V CA 2.100 64.460 62.300 0.100 0.000 1.081 163 V CB -0.776 31.085 31.823 0.065 0.000 0.686 163 V HN 0.223 nan 8.190 nan 0.000 0.468 164 R N 0.220 120.765 120.500 0.074 0.000 2.080 164 R HA 0.228 4.568 4.340 0.000 0.000 0.222 164 R C 2.289 178.623 176.300 0.056 0.000 1.107 164 R CA 1.469 57.600 56.100 0.053 0.000 0.980 164 R CB -1.264 29.056 30.300 0.033 0.000 0.879 164 R HN 0.568 nan 8.270 nan 0.000 0.439 165 A N -0.739 122.123 122.820 0.071 0.000 2.067 165 A HA -0.029 4.291 4.320 0.000 0.000 0.219 165 A C 2.144 179.793 177.584 0.109 0.000 1.158 165 A CA 1.388 53.467 52.037 0.070 0.000 0.661 165 A CB -0.517 18.522 19.000 0.065 0.000 0.801 165 A HN 0.716 nan 8.150 nan 0.000 0.452 166 Y N -0.115 120.185 120.300 -0.000 0.000 2.490 166 Y HA 0.299 4.849 4.550 -0.000 0.000 0.285 166 Y C 2.325 178.225 175.900 -0.000 0.000 1.117 166 Y CA 0.368 58.468 58.100 -0.000 0.000 1.262 166 Y CB -0.241 38.219 38.460 -0.000 0.000 1.043 166 Y HN 0.268 nan 8.280 nan 0.000 0.553 167 A N 0.369 123.159 122.820 -0.050 0.000 1.975 167 A HA 0.166 4.486 4.320 0.000 0.000 0.215 167 A C 1.538 179.055 177.584 -0.112 0.000 1.170 167 A CA 0.947 52.912 52.037 -0.120 0.000 0.656 167 A CB -1.075 17.910 19.000 -0.025 0.000 0.821 167 A HN 0.445 nan 8.150 nan 0.000 0.449 168 E N 0.000 120.163 120.200 -0.062 0.000 2.725 168 E HA 0.000 4.350 4.350 0.000 0.000 0.291 168 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 168 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440