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 2zzo_1_C DATA FIRST_RESID 117 DATA SEQUENCE WMEWDREINN YTSLIHSLIE EAQNQQEKNE QELL 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 0.000 176.641 176.519 0.204 0.000 1.175 117 W CA 0.000 57.412 57.345 0.111 0.000 1.226 117 W CB 0.000 29.470 29.460 0.017 0.000 1.126 118 M N 0.423 120.225 119.600 0.336 0.000 2.193 118 M HA -0.051 4.430 4.480 0.003 0.000 0.265 118 M C 1.811 178.232 176.300 0.202 0.000 1.071 118 M CA 1.363 56.808 55.300 0.243 0.000 1.140 118 M CB -0.307 32.388 32.600 0.157 0.000 1.369 118 M HN -0.160 nan 8.290 nan 0.000 0.423 119 E N -0.237 120.065 120.200 0.170 0.000 2.110 119 E HA -0.215 4.137 4.350 0.003 0.000 0.193 119 E C 1.660 178.366 176.600 0.178 0.000 0.988 119 E CA 1.240 57.718 56.400 0.130 0.000 0.804 119 E CB -0.440 29.312 29.700 0.088 0.000 0.745 119 E HN 0.628 nan 8.360 nan 0.000 0.458 120 W N 2.897 124.217 121.300 0.033 0.000 2.317 120 W HA -0.217 4.447 4.660 0.006 0.000 0.318 120 W C 1.641 178.226 176.519 0.110 0.000 1.227 120 W CA 2.037 59.410 57.345 0.048 0.000 1.269 120 W CB -0.173 29.300 29.460 0.022 0.000 1.155 120 W HN -0.013 nan 8.180 nan 0.000 0.484 121 D N -0.465 120.138 120.400 0.339 0.000 2.123 121 D HA -0.193 4.449 4.640 0.003 0.000 0.196 121 D C 2.200 178.476 176.300 -0.040 0.000 0.992 121 D CA 1.691 55.758 54.000 0.111 0.000 0.833 121 D CB -0.462 40.476 40.800 0.230 0.000 0.954 121 D HN 0.281 nan 8.370 nan 0.000 0.455 122 R N 0.494 121.003 120.500 0.014 0.000 2.075 122 R HA -0.038 4.304 4.340 0.003 0.000 0.232 122 R C 2.261 178.519 176.300 -0.070 0.000 1.126 122 R CA 0.877 56.965 56.100 -0.020 0.000 0.963 122 R CB -0.027 30.277 30.300 0.007 0.000 0.858 122 R HN 0.303 nan 8.270 nan 0.000 0.435 123 E N 0.415 120.575 120.200 -0.068 0.000 2.150 123 E HA -0.160 4.192 4.350 0.003 0.000 0.193 123 E C 1.946 178.520 176.600 -0.044 0.000 0.985 123 E CA 0.700 57.072 56.400 -0.047 0.000 0.814 123 E CB 0.019 29.743 29.700 0.040 0.000 0.752 123 E HN 0.231 nan 8.360 nan 0.000 0.466 124 I N 2.091 122.527 120.570 -0.223 0.000 2.163 124 I HA -0.258 3.914 4.170 0.003 0.000 0.243 124 I C 1.872 177.914 176.117 -0.124 0.000 1.085 124 I CA 1.329 62.468 61.300 -0.268 0.000 1.347 124 I CB -1.065 36.589 38.000 -0.576 0.000 1.044 124 I HN 0.115 nan 8.210 nan 0.000 0.408 125 N N 1.172 119.800 118.700 -0.121 0.000 2.216 125 N HA -0.120 4.621 4.740 0.003 0.000 0.183 125 N C 1.540 177.002 175.510 -0.080 0.000 1.017 125 N CA 0.903 53.904 53.050 -0.082 0.000 0.861 125 N CB -0.456 37.991 38.487 -0.066 0.000 0.986 125 N HN 0.373 nan 8.380 nan 0.000 0.428 126 N N 0.428 119.054 118.700 -0.123 0.000 2.084 126 N HA -0.125 4.617 4.740 0.003 0.000 0.190 126 N C 1.654 177.038 175.510 -0.210 0.000 1.030 126 N CA 1.010 53.942 53.050 -0.197 0.000 0.849 126 N CB -0.620 37.684 38.487 -0.305 0.000 1.012 126 N HN 0.348 nan 8.380 nan 0.000 0.423 127 Y N 1.522 121.784 120.300 -0.063 0.000 2.242 127 Y HA -0.062 4.490 4.550 0.004 0.000 0.291 127 Y C 2.612 178.490 175.900 -0.037 0.000 1.137 127 Y CA 1.047 59.117 58.100 -0.050 0.000 1.181 127 Y CB -0.851 37.572 38.460 -0.062 0.000 0.989 127 Y HN 0.046 nan 8.280 nan 0.000 0.527 128 T N -0.917 113.687 114.554 0.083 0.000 2.788 128 T HA -0.188 4.164 4.350 0.003 0.000 0.268 128 T C 2.129 176.862 174.700 0.055 0.000 1.044 128 T CA 1.713 63.841 62.100 0.046 0.000 1.139 128 T CB -0.388 68.476 68.868 -0.006 0.000 0.867 128 T HN 0.292 nan 8.240 nan 0.000 0.454 129 S N 1.360 117.076 115.700 0.026 0.000 2.355 129 S HA -0.013 4.459 4.470 0.003 0.000 0.222 129 S C 1.927 176.565 174.600 0.063 0.000 1.031 129 S CA 0.542 58.770 58.200 0.046 0.000 0.993 129 S CB -0.567 62.636 63.200 0.005 0.000 0.859 129 S HN 0.240 nan 8.310 nan 0.000 0.453 130 L N 2.107 123.349 121.223 0.032 0.000 1.997 130 L HA -0.129 4.213 4.340 0.003 0.000 0.216 130 L C 2.011 178.919 176.870 0.063 0.000 1.074 130 L CA 1.665 56.528 54.840 0.039 0.000 0.763 130 L CB -0.842 41.244 42.059 0.045 0.000 0.890 130 L HN 0.266 nan 8.230 nan 0.000 0.434 131 I N -1.223 119.401 120.570 0.090 0.000 2.118 131 I HA -0.389 3.783 4.170 0.003 0.000 0.241 131 I C 2.612 178.776 176.117 0.079 0.000 1.070 131 I CA 1.831 63.179 61.300 0.080 0.000 1.327 131 I CB -0.525 37.526 38.000 0.085 0.000 1.034 131 I HN 0.474 nan 8.210 nan 0.000 0.405 132 H N -0.193 118.883 119.070 0.011 0.000 2.290 132 H HA -0.229 4.325 4.556 -0.003 0.000 0.298 132 H C 2.555 177.885 175.328 0.003 0.000 1.087 132 H CA 2.034 58.085 56.048 0.005 0.000 1.291 132 H CB 0.010 29.773 29.762 0.001 0.000 1.369 132 H HN 0.319 nan 8.280 nan 0.000 0.492 133 S N 0.146 115.835 115.700 -0.018 0.000 2.378 133 S HA -0.201 4.271 4.470 0.003 0.000 0.229 133 S C 2.429 176.986 174.600 -0.071 0.000 1.052 133 S CA 1.872 60.041 58.200 -0.052 0.000 1.084 133 S CB -0.529 62.671 63.200 0.000 0.000 0.950 133 S HN 0.436 nan 8.310 nan 0.000 0.440 134 L N 0.316 121.517 121.223 -0.037 0.000 2.093 134 L HA 0.015 4.357 4.340 0.003 0.000 0.208 134 L C 2.422 179.264 176.870 -0.047 0.000 1.085 134 L CA 1.026 55.849 54.840 -0.028 0.000 0.755 134 L CB -0.375 41.684 42.059 -0.001 0.000 0.904 134 L HN 0.382 nan 8.230 nan 0.000 0.435 135 I N -0.339 120.190 120.570 -0.069 0.000 2.233 135 I HA -0.245 3.927 4.170 0.003 0.000 0.243 135 I C 2.370 178.422 176.117 -0.109 0.000 1.093 135 I CA 1.143 62.398 61.300 -0.075 0.000 1.380 135 I CB -0.191 37.770 38.000 -0.065 0.000 1.067 135 I HN 0.244 nan 8.210 nan 0.000 0.413 136 E N 0.737 120.822 120.200 -0.191 0.000 2.065 136 E HA -0.337 4.015 4.350 0.003 0.000 0.201 136 E C 2.028 178.575 176.600 -0.089 0.000 1.016 136 E CA 1.819 58.124 56.400 -0.158 0.000 0.818 136 E CB -0.270 29.313 29.700 -0.195 0.000 0.749 136 E HN 0.454 nan 8.360 nan 0.000 0.453 137 E N 0.374 120.529 120.200 -0.075 0.000 2.130 137 E HA -0.243 4.109 4.350 0.003 0.000 0.196 137 E C 1.966 178.545 176.600 -0.035 0.000 0.998 137 E CA 1.119 57.491 56.400 -0.046 0.000 0.806 137 E CB -0.074 29.604 29.700 -0.037 0.000 0.738 137 E HN 0.288 nan 8.360 nan 0.000 0.459 138 A N 0.392 123.190 122.820 -0.036 0.000 1.968 138 A HA -0.157 4.165 4.320 0.003 0.000 0.217 138 A C 1.986 179.555 177.584 -0.025 0.000 1.169 138 A CA 1.067 53.089 52.037 -0.026 0.000 0.638 138 A CB -0.272 18.715 19.000 -0.022 0.000 0.812 138 A HN 0.297 nan 8.150 nan 0.000 0.446 139 Q N -0.065 119.715 119.800 -0.033 0.000 2.079 139 Q HA -0.157 4.185 4.340 0.003 0.000 0.200 139 Q C 1.668 177.655 176.000 -0.022 0.000 0.974 139 Q CA 1.377 57.164 55.803 -0.027 0.000 0.840 139 Q CB -0.258 28.460 28.738 -0.033 0.000 0.898 139 Q HN 0.606 nan 8.270 nan 0.000 0.430 140 N N 0.864 119.549 118.700 -0.026 0.000 2.084 140 N HA -0.183 4.558 4.740 0.003 0.000 0.190 140 N C 1.750 177.251 175.510 -0.015 0.000 1.030 140 N CA 1.202 54.240 53.050 -0.020 0.000 0.849 140 N CB -0.322 38.152 38.487 -0.022 0.000 1.012 140 N HN 0.161 nan 8.380 nan 0.000 0.423 141 Q N 0.974 120.764 119.800 -0.016 0.000 2.170 141 Q HA -0.141 4.200 4.340 0.003 0.000 0.203 141 Q C 1.902 177.895 176.000 -0.010 0.000 0.976 141 Q CA 1.393 57.189 55.803 -0.012 0.000 0.858 141 Q CB -0.227 28.504 28.738 -0.012 0.000 0.907 141 Q HN 0.275 nan 8.270 nan 0.000 0.433 142 Q N 0.012 119.805 119.800 -0.011 0.000 2.119 142 Q HA -0.167 4.175 4.340 0.003 0.000 0.201 142 Q C 1.700 177.696 176.000 -0.007 0.000 0.972 142 Q CA 1.884 57.682 55.803 -0.009 0.000 0.847 142 Q CB -0.232 28.501 28.738 -0.009 0.000 0.903 142 Q HN 0.415 nan 8.270 nan 0.000 0.433 143 E N 0.401 120.596 120.200 -0.008 0.000 2.051 143 E HA -0.169 4.183 4.350 0.003 0.000 0.192 143 E C 1.589 178.186 176.600 -0.006 0.000 0.991 143 E CA 1.725 58.120 56.400 -0.007 0.000 0.799 143 E CB -0.063 29.633 29.700 -0.007 0.000 0.748 143 E HN 0.388 nan 8.360 nan 0.000 0.449 144 K N 0.010 120.406 120.400 -0.006 0.000 2.063 144 K HA -0.129 4.193 4.320 0.003 0.000 0.208 144 K C 1.964 178.561 176.600 -0.005 0.000 1.048 144 K CA 1.401 57.685 56.287 -0.006 0.000 0.928 144 K CB -0.231 32.265 32.500 -0.006 0.000 0.713 144 K HN 0.128 nan 8.250 nan 0.000 0.442 145 N N 1.150 119.847 118.700 -0.005 0.000 2.216 145 N HA -0.122 4.620 4.740 0.003 0.000 0.183 145 N C 1.612 177.120 175.510 -0.003 0.000 1.017 145 N CA 1.087 54.134 53.050 -0.004 0.000 0.861 145 N CB -0.088 38.397 38.487 -0.004 0.000 0.986 145 N HN 0.282 nan 8.380 nan 0.000 0.428 146 E N 0.929 121.127 120.200 -0.004 0.000 2.051 146 E HA -0.157 4.195 4.350 0.003 0.000 0.192 146 E C 1.958 178.556 176.600 -0.003 0.000 0.991 146 E CA 0.990 57.388 56.400 -0.003 0.000 0.799 146 E CB -0.001 29.697 29.700 -0.003 0.000 0.748 146 E HN 0.417 nan 8.360 nan 0.000 0.449 147 Q N 0.202 120.000 119.800 -0.003 0.000 2.077 147 Q HA -0.268 4.074 4.340 0.003 0.000 0.206 147 Q C 2.161 178.160 176.000 -0.002 0.000 0.989 147 Q CA 1.849 57.650 55.803 -0.003 0.000 0.853 147 Q CB -0.230 28.507 28.738 -0.003 0.000 0.907 147 Q HN 0.250 nan 8.270 nan 0.000 0.418 148 E N 0.602 120.801 120.200 -0.003 0.000 2.358 148 E HA -0.123 4.229 4.350 0.003 0.000 0.195 148 E C 1.550 178.148 176.600 -0.002 0.000 1.010 148 E CA 0.427 56.826 56.400 -0.002 0.000 0.856 148 E CB -0.226 29.473 29.700 -0.003 0.000 0.795 148 E HN 0.149 nan 8.360 nan 0.000 0.504 149 L N 0.344 121.566 121.223 -0.002 0.000 2.187 149 L HA 0.014 4.356 4.340 0.003 0.000 0.213 149 L C 0.918 177.787 176.870 -0.001 0.000 1.100 149 L CA 1.275 56.114 54.840 -0.002 0.000 0.765 149 L CB -0.542 41.516 42.059 -0.002 0.000 0.904 149 L HN 0.255 nan 8.230 nan 0.000 0.437 150 L N 0.000 121.222 121.223 -0.001 0.000 2.949 150 L HA 0.000 4.342 4.340 0.003 0.000 0.249 150 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 150 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 150 L HN 0.000 nan 8.230 nan 0.000 0.502