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 1zl8_1_B DATA FIRST_RESID 106 DATA SEQUENCE SDAVQRAKEV LEEISCYPEN NDAKELKRIL TQPHFMALLQ THDVVAHEVY DATA SEQUENCE SDEA 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 106 S HA 0.000 4.460 4.470 -0.016 0.000 0.327 106 S C 0.000 174.593 174.600 -0.012 0.000 1.055 106 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 106 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 107 D N 1.781 122.179 120.400 -0.002 0.000 2.301 107 D HA -0.022 4.614 4.640 -0.008 0.000 0.206 107 D C 0.933 177.224 176.300 -0.016 0.000 0.979 107 D CA 1.652 55.647 54.000 -0.007 0.000 0.874 107 D CB -0.232 40.565 40.800 -0.005 0.000 0.968 107 D HN 0.310 8.687 8.370 0.012 0.000 0.510 108 A N 0.570 123.378 122.820 -0.020 0.000 1.898 108 A HA -0.278 4.022 4.320 -0.034 0.000 0.216 108 A C 1.982 179.547 177.584 -0.031 0.000 1.181 108 A CA 2.953 54.970 52.037 -0.032 0.000 0.620 108 A CB -0.279 18.696 19.000 -0.043 0.000 0.819 108 A HN 0.316 8.459 8.150 -0.012 0.000 0.442 109 V N -4.114 115.782 119.914 -0.031 0.000 2.427 109 V HA -0.385 3.713 4.120 -0.037 0.000 0.248 109 V C 1.736 177.823 176.094 -0.011 0.000 1.051 109 V CA 3.078 65.361 62.300 -0.029 0.000 1.048 109 V CB -0.456 31.347 31.823 -0.033 0.000 0.666 109 V HN -0.341 7.832 8.190 -0.029 0.000 0.456 110 Q N 0.958 120.752 119.800 -0.010 0.000 2.181 110 Q HA -0.416 3.925 4.340 0.001 0.000 0.205 110 Q C 1.650 177.650 176.000 0.000 0.000 0.980 110 Q CA 3.242 59.043 55.803 -0.003 0.000 0.862 110 Q CB -0.276 28.459 28.738 -0.004 0.000 0.905 110 Q HN -0.470 7.715 8.270 -0.013 0.077 0.429 111 R N -0.268 120.229 120.500 -0.005 0.000 2.159 111 R HA -0.243 4.324 4.340 -0.001 -0.228 0.237 111 R C 1.362 177.666 176.300 0.006 0.000 1.131 111 R CA 2.502 58.600 56.100 -0.003 0.000 0.982 111 R CB -1.042 29.252 30.300 -0.010 0.000 0.868 111 R HN -0.383 7.759 8.270 -0.011 0.122 0.453 112 A N -0.962 121.863 122.820 0.008 0.000 1.835 112 A HA -0.226 4.107 4.320 0.022 0.000 0.215 112 A C 2.168 179.768 177.584 0.027 0.000 1.199 112 A CA 2.885 54.935 52.037 0.022 0.000 0.615 112 A CB -0.630 18.388 19.000 0.030 0.000 0.838 112 A HN 0.262 8.247 8.150 0.003 0.167 0.444 113 K N -2.248 118.167 120.400 0.025 0.000 2.296 113 K HA -0.205 4.131 4.320 0.028 0.000 0.200 113 K C 1.955 178.566 176.600 0.018 0.000 1.048 113 K CA 1.963 58.264 56.287 0.024 0.000 0.966 113 K CB -1.222 31.291 32.500 0.021 0.000 0.754 113 K HN -0.370 7.893 8.250 0.022 0.000 0.466 114 E N 0.568 120.777 120.200 0.015 0.000 2.147 114 E HA -0.395 3.962 4.350 0.011 0.000 0.199 114 E C 1.543 178.155 176.600 0.020 0.000 1.005 114 E CA 3.129 59.537 56.400 0.013 0.000 0.810 114 E CB -0.205 29.500 29.700 0.008 0.000 0.736 114 E HN 0.514 8.719 8.360 0.013 0.162 0.460 115 V N -0.670 119.259 119.914 0.025 0.000 2.469 115 V HA -0.390 3.751 4.120 0.036 0.000 0.251 115 V C 1.410 177.530 176.094 0.043 0.000 1.064 115 V CA 3.284 65.605 62.300 0.036 0.000 1.066 115 V CB 0.106 31.953 31.823 0.040 0.000 0.667 115 V HN -0.808 7.386 8.190 0.024 0.010 0.461 116 L N -3.609 117.632 121.223 0.030 0.000 2.141 116 L HA -0.277 4.076 4.340 0.021 0.000 0.209 116 L C 1.701 178.581 176.870 0.017 0.000 1.094 116 L CA 2.721 57.572 54.840 0.019 0.000 0.763 116 L CB -1.059 41.004 42.059 0.008 0.000 0.908 116 L HN 0.515 8.605 8.230 0.025 0.155 0.437 117 E N -1.358 118.854 120.200 0.019 0.000 2.118 117 E HA -0.295 4.061 4.350 0.010 0.000 0.195 117 E C 1.849 178.465 176.600 0.026 0.000 0.992 117 E CA 2.614 59.024 56.400 0.016 0.000 0.804 117 E CB -0.831 28.877 29.700 0.013 0.000 0.741 117 E HN -0.165 8.059 8.360 0.019 0.148 0.458 118 E N -1.260 118.964 120.200 0.040 0.000 2.230 118 E HA -0.072 4.305 4.350 0.045 0.000 0.192 118 E C 1.830 178.486 176.600 0.092 0.000 0.987 118 E CA 1.291 57.725 56.400 0.057 0.000 0.841 118 E CB 0.268 30.002 29.700 0.056 0.000 0.783 118 E HN -0.614 7.654 8.360 0.040 0.115 0.481 119 I N 0.024 120.649 120.570 0.093 0.000 2.916 119 I HA -0.321 4.006 4.170 0.262 0.000 0.267 119 I C 0.605 176.721 176.117 -0.001 0.000 1.263 119 I CA 2.525 63.881 61.300 0.094 0.000 1.471 119 I CB -0.184 37.832 38.000 0.026 0.000 1.089 119 I HN -0.492 7.649 8.210 0.068 0.110 0.468 120 S N -1.641 114.066 115.700 0.011 0.000 2.419 120 S HA -0.279 4.172 4.470 -0.032 0.000 0.235 120 S C 0.778 175.382 174.600 0.008 0.000 1.019 120 S CA 2.687 60.883 58.200 -0.006 0.000 0.982 120 S CB -0.130 63.071 63.200 0.002 0.000 0.789 120 S HN -0.423 7.728 8.310 0.025 0.174 0.490 121 C N -0.549 118.778 119.300 0.046 0.000 2.518 121 C HA -0.137 4.346 4.460 0.039 0.000 0.283 121 C C -0.252 174.806 174.990 0.113 0.000 1.351 121 C CA 0.524 59.580 59.018 0.063 0.000 1.745 121 C CB 1.450 29.228 27.740 0.063 0.000 2.107 121 C HN -0.668 7.473 8.230 0.066 0.129 0.502 122 Y N 3.136 123.437 120.300 0.000 0.000 2.436 122 Y HA 0.210 4.760 4.550 0.000 0.000 0.343 122 Y C -2.181 173.719 175.900 0.001 0.000 1.008 122 Y CA -2.870 55.230 58.100 0.000 0.000 1.241 122 Y CB 0.749 39.209 38.460 0.001 0.000 1.153 122 Y HN -0.648 7.687 8.280 0.222 0.079 0.521 123 P HA 0.134 4.421 4.420 -0.221 0.000 0.271 123 P C -1.752 175.329 177.300 -0.364 0.000 1.380 123 P CA -0.334 62.675 63.100 -0.153 0.000 0.992 123 P CB -0.507 31.196 31.700 0.006 0.000 1.230 124 E N 3.697 123.442 120.200 -0.758 0.000 2.390 124 E HA 0.105 4.275 4.350 -0.299 0.000 0.249 124 E C -1.704 174.749 176.600 -0.245 0.000 0.981 124 E CA -2.683 53.343 56.400 -0.624 0.000 0.860 124 E CB 2.199 31.287 29.700 -1.020 0.000 1.278 124 E HN -0.352 7.583 8.360 -0.708 0.000 0.416 125 N N 0.199 118.825 118.700 -0.123 0.000 2.434 125 N HA -0.147 4.560 4.740 -0.054 0.000 0.268 125 N C 0.908 176.369 175.510 -0.082 0.000 1.256 125 N CA -0.293 52.717 53.050 -0.067 0.000 0.914 125 N CB 0.126 38.598 38.487 -0.024 0.000 1.088 125 N HN 0.496 8.832 8.380 -0.074 0.000 0.478 126 N N 6.794 125.451 118.700 -0.072 0.000 2.258 126 N HA -0.353 4.338 4.740 -0.083 0.000 0.187 126 N C 0.971 176.454 175.510 -0.046 0.000 1.012 126 N CA 3.180 56.192 53.050 -0.064 0.000 0.870 126 N CB -0.454 38.004 38.487 -0.047 0.000 0.977 126 N HN 0.516 8.858 8.380 -0.063 0.000 0.434 127 D N 0.283 120.661 120.400 -0.036 0.000 2.120 127 D HA -0.143 4.633 4.640 -0.024 -0.150 0.202 127 D C 1.176 177.462 176.300 -0.024 0.000 0.972 127 D CA 3.706 57.691 54.000 -0.025 0.000 0.837 127 D CB 0.097 40.886 40.800 -0.018 0.000 0.989 127 D HN 0.167 8.901 8.370 -0.035 -0.385 0.469 128 A N -0.176 122.629 122.820 -0.024 0.000 1.865 128 A HA -0.248 4.068 4.320 -0.006 0.000 0.217 128 A C 1.765 179.336 177.584 -0.021 0.000 1.191 128 A CA 3.015 55.043 52.037 -0.014 0.000 0.623 128 A CB -0.606 18.393 19.000 -0.003 0.000 0.826 128 A HN -0.107 8.082 8.150 -0.027 -0.056 0.444 129 K N -3.038 117.334 120.400 -0.047 0.000 2.211 129 K HA -0.347 3.955 4.320 -0.035 -0.003 0.204 129 K C 1.887 178.468 176.600 -0.032 0.000 1.047 129 K CA 2.946 59.202 56.287 -0.052 0.000 0.935 129 K CB -0.600 31.839 32.500 -0.100 0.000 0.728 129 K HN 0.383 8.462 8.250 -0.069 0.130 0.452 130 E N -0.169 120.012 120.200 -0.031 0.000 2.208 130 E HA -0.219 4.118 4.350 -0.022 0.000 0.193 130 E C 1.622 178.213 176.600 -0.015 0.000 0.988 130 E CA 2.257 58.644 56.400 -0.022 0.000 0.828 130 E CB 0.127 29.813 29.700 -0.023 0.000 0.763 130 E HN -0.547 7.656 8.360 -0.036 0.135 0.478 131 L N 0.981 122.196 121.223 -0.013 0.000 2.046 131 L HA -0.262 4.068 4.340 -0.016 0.000 0.208 131 L C 2.137 179.005 176.870 -0.003 0.000 1.077 131 L CA 2.766 57.600 54.840 -0.011 0.000 0.747 131 L CB -0.821 41.234 42.059 -0.008 0.000 0.896 131 L HN -0.071 7.988 8.230 -0.015 0.163 0.432 132 K N -2.181 118.223 120.400 0.005 0.000 2.148 132 K HA -0.255 4.083 4.320 0.030 0.000 0.204 132 K C 1.808 178.419 176.600 0.019 0.000 1.050 132 K CA 2.447 58.746 56.287 0.019 0.000 0.942 132 K CB -0.109 32.405 32.500 0.022 0.000 0.724 132 K HN -0.776 7.475 8.250 0.001 0.000 0.446 133 R N -0.046 120.457 120.500 0.006 0.000 2.062 133 R HA -0.135 4.211 4.340 0.010 0.000 0.229 133 R C 1.965 178.269 176.300 0.006 0.000 1.128 133 R CA 2.987 59.090 56.100 0.004 0.000 0.960 133 R CB 0.277 30.574 30.300 -0.006 0.000 0.855 133 R HN -0.688 7.469 8.270 -0.002 0.112 0.432 134 I N -4.551 116.019 120.570 -0.001 0.000 2.700 134 I HA -0.244 3.924 4.170 -0.002 0.000 0.261 134 I C 0.291 176.405 176.117 -0.005 0.000 1.219 134 I CA 2.432 63.730 61.300 -0.004 0.000 1.463 134 I CB -0.706 37.287 38.000 -0.011 0.000 1.092 134 I HN 0.447 8.529 8.210 -0.006 0.125 0.452 135 L N -2.845 118.380 121.223 0.004 0.000 2.549 135 L HA -0.011 4.290 4.340 -0.065 0.000 0.229 135 L C 0.184 177.117 176.870 0.105 0.000 1.158 135 L CA 0.942 55.794 54.840 0.020 0.000 0.842 135 L CB -0.286 41.805 42.059 0.054 0.000 0.952 135 L HN -0.491 7.582 8.230 0.009 0.162 0.452 136 T N -1.311 113.282 114.554 0.065 0.000 3.262 136 T HA 0.138 4.560 4.350 0.119 0.000 0.374 136 T C -0.731 173.975 174.700 0.010 0.000 1.504 136 T CA -1.148 60.991 62.100 0.065 0.000 1.158 136 T CB -0.583 68.308 68.868 0.040 0.000 1.157 136 T HN -0.282 7.782 8.240 0.034 0.196 0.644 137 Q N 4.493 124.291 119.800 -0.004 0.000 2.486 137 Q HA 0.448 4.697 4.340 -0.151 0.000 0.274 137 Q C -1.602 174.235 176.000 -0.273 0.000 1.076 137 Q CA -2.890 52.799 55.803 -0.189 0.000 0.872 137 Q CB -0.381 28.183 28.738 -0.290 0.000 1.383 137 Q HN -0.548 7.776 8.270 0.089 0.000 0.478 138 P HA 0.030 4.354 4.420 -0.159 0.000 0.242 138 P C -0.896 176.274 177.300 -0.217 0.000 1.197 138 P CA 1.058 63.973 63.100 -0.308 0.000 0.765 138 P CB 0.140 31.702 31.700 -0.230 0.000 0.936 139 H N -4.541 114.590 119.070 0.101 0.000 2.368 139 H HA -0.001 4.614 4.556 0.098 0.000 0.311 139 H C 1.056 176.517 175.328 0.222 0.000 1.042 139 H CA 1.582 57.710 56.048 0.134 0.000 1.377 139 H CB 0.171 30.004 29.762 0.118 0.000 1.473 139 H HN -0.282 7.429 8.280 -0.811 0.082 0.593 140 F N 0.746 120.758 119.950 0.104 0.000 2.049 140 F HA -0.247 4.330 4.527 0.083 0.000 0.288 140 F C 1.348 177.164 175.800 0.026 0.000 1.141 140 F CA 2.244 60.286 58.000 0.069 0.000 1.165 140 F CB 0.808 39.849 39.000 0.069 0.000 1.012 140 F HN -0.590 7.958 8.300 0.414 0.000 0.475 141 M N -0.013 119.698 119.600 0.185 0.000 2.255 141 M HA -0.460 4.044 4.480 0.040 0.000 0.259 141 M C 1.200 177.511 176.300 0.019 0.000 1.071 141 M CA 2.836 58.174 55.300 0.062 0.000 1.074 141 M CB -0.687 31.941 32.600 0.046 0.000 1.384 141 M HN -0.149 8.294 8.290 0.255 0.000 0.415 142 A N -2.970 119.865 122.820 0.025 0.000 1.970 142 A HA -0.116 4.397 4.320 0.002 -0.192 0.216 142 A C 0.883 178.479 177.584 0.021 0.000 1.170 142 A CA 2.308 54.353 52.037 0.014 0.000 0.645 142 A CB -0.585 18.422 19.000 0.010 0.000 0.816 142 A HN -0.310 7.836 8.150 0.044 0.031 0.447 143 L N -2.733 118.504 121.223 0.024 0.000 2.109 143 L HA -0.238 4.120 4.340 0.029 0.000 0.207 143 L C 1.782 178.655 176.870 0.004 0.000 1.086 143 L CA 2.903 57.749 54.840 0.011 0.000 0.760 143 L CB -0.627 41.427 42.059 -0.007 0.000 0.910 143 L HN -0.122 8.002 8.230 0.042 0.131 0.437 144 L N -2.355 118.842 121.223 -0.043 0.000 2.046 144 L HA -0.483 3.822 4.340 -0.059 0.000 0.208 144 L C 2.389 179.258 176.870 -0.001 0.000 1.077 144 L CA 2.884 57.695 54.840 -0.048 0.000 0.747 144 L CB -1.178 40.833 42.059 -0.080 0.000 0.896 144 L HN 0.202 8.311 8.230 -0.059 0.085 0.432 145 Q N -2.754 117.048 119.800 0.003 0.000 2.435 145 Q HA -0.151 4.188 4.340 -0.002 0.000 0.207 145 Q C 1.279 177.295 176.000 0.026 0.000 0.956 145 Q CA 2.285 58.091 55.803 0.005 0.000 0.917 145 Q CB -0.516 28.219 28.738 -0.006 0.000 0.997 145 Q HN -0.216 7.969 8.270 -0.002 0.085 0.497 146 T N -0.069 114.511 114.554 0.044 0.000 3.044 146 T HA -0.066 4.308 4.350 0.039 0.000 0.250 146 T C 0.138 174.896 174.700 0.097 0.000 1.081 146 T CA 2.167 64.298 62.100 0.051 0.000 1.040 146 T CB 0.482 69.370 68.868 0.032 0.000 0.962 146 T HN -0.582 7.477 8.240 0.040 0.205 0.506 147 H N 0.473 119.538 119.070 -0.007 0.000 2.615 147 H HA 0.265 4.825 4.556 0.007 0.000 0.275 147 H C 0.582 175.925 175.328 0.024 0.000 0.981 147 H CA 0.532 56.580 56.048 -0.000 0.000 1.252 147 H CB 1.835 31.581 29.762 -0.026 0.000 1.447 147 H HN -0.405 7.802 8.280 0.152 0.165 0.498 148 D N 0.990 121.470 120.400 0.132 0.000 2.350 148 D HA -0.210 4.446 4.640 0.027 0.000 0.216 148 D C 1.949 178.354 176.300 0.175 0.000 0.968 148 D CA 2.766 56.815 54.000 0.081 0.000 0.894 148 D CB -0.538 40.276 40.800 0.024 0.000 0.909 148 D HN 0.374 8.681 8.370 0.095 0.120 0.520 149 V N -0.759 119.260 119.914 0.175 0.000 2.295 149 V HA -0.380 3.862 4.120 0.204 0.000 0.246 149 V C 2.091 178.392 176.094 0.344 0.000 1.049 149 V CA 3.898 66.337 62.300 0.231 0.000 1.024 149 V CB -0.112 31.787 31.823 0.127 0.000 0.648 149 V HN -0.117 8.113 8.190 0.149 0.050 0.447 150 V N -2.567 117.482 119.914 0.224 0.000 2.488 150 V HA -0.392 3.781 4.120 0.088 0.000 0.246 150 V C 1.311 177.494 176.094 0.149 0.000 1.046 150 V CA 3.552 65.942 62.300 0.150 0.000 1.053 150 V CB -0.540 31.358 31.823 0.125 0.000 0.679 150 V HN -0.722 7.606 8.190 0.229 0.000 0.458 151 A N 0.092 123.032 122.820 0.199 0.000 1.917 151 A HA -0.421 3.971 4.320 0.119 0.000 0.219 151 A C 1.536 179.255 177.584 0.224 0.000 1.182 151 A CA 3.311 55.435 52.037 0.145 0.000 0.633 151 A CB -1.046 17.979 19.000 0.042 0.000 0.819 151 A HN -0.153 8.090 8.150 0.247 0.055 0.448 152 H N -2.205 116.967 119.070 0.170 0.000 2.428 152 H HA -0.173 4.721 4.556 0.564 0.000 0.296 152 H C 2.060 177.431 175.328 0.071 0.000 1.062 152 H CA 2.972 59.200 56.048 0.299 0.000 1.350 152 H CB 0.208 30.093 29.762 0.205 0.000 1.403 152 H HN 0.179 8.578 8.280 0.382 0.110 0.533 153 E N 1.430 121.316 120.200 -0.523 0.000 2.285 153 E HA -0.117 3.666 4.350 -0.946 0.000 0.194 153 E C 2.186 178.631 176.600 -0.257 0.000 0.997 153 E CA 1.776 57.832 56.400 -0.575 0.000 0.845 153 E CB -1.158 28.356 29.700 -0.309 0.000 0.782 153 E HN -0.518 7.631 8.360 -0.132 0.131 0.491 154 V N 1.665 121.549 119.914 -0.050 0.000 2.439 154 V HA -0.365 3.757 4.120 0.003 0.000 0.253 154 V C 0.203 176.334 176.094 0.061 0.000 1.074 154 V CA 3.164 65.485 62.300 0.034 0.000 1.076 154 V CB 0.416 32.295 31.823 0.094 0.000 0.664 154 V HN 0.454 8.423 8.190 0.016 0.231 0.461 155 Y N -5.300 114.951 120.300 -0.082 0.000 2.736 155 Y HA 0.274 4.796 4.550 -0.047 0.000 0.293 155 Y C -0.839 175.011 175.900 -0.084 0.000 1.062 155 Y CA -3.171 54.891 58.100 -0.063 0.000 1.247 155 Y CB -1.310 37.127 38.460 -0.038 0.000 1.200 155 Y HN -0.826 7.539 8.280 0.168 0.016 0.552 156 S N 3.377 118.792 115.700 -0.476 0.000 2.931 156 S HA -0.335 3.699 4.470 -0.726 0.000 0.342 156 S C -0.422 173.981 174.600 -0.329 0.000 1.220 156 S CA 1.655 59.561 58.200 -0.490 0.000 1.045 156 S CB 0.396 63.427 63.200 -0.283 0.000 0.758 156 S HN -0.246 7.715 8.310 -0.321 0.156 0.508 157 D N 4.051 124.244 120.400 -0.346 0.000 2.554 157 D HA -0.177 4.424 4.640 -0.066 0.000 0.251 157 D C 0.812 177.064 176.300 -0.080 0.000 1.213 157 D CA 1.486 55.405 54.000 -0.134 0.000 0.900 157 D CB 0.348 41.100 40.800 -0.080 0.000 1.135 157 D HN -0.019 8.072 8.370 -0.465 0.000 0.522 158 E N 4.529 124.707 120.200 -0.037 0.000 2.396 158 E HA -0.240 4.087 4.350 -0.039 0.000 0.200 158 E C 0.224 176.813 176.600 -0.020 0.000 1.023 158 E CA 1.232 57.617 56.400 -0.025 0.000 0.857 158 E CB 0.210 29.906 29.700 -0.006 0.000 0.775 158 E HN 0.452 8.806 8.360 -0.010 0.000 0.525 159 A N 0.000 122.811 122.820 -0.016 0.000 2.254 159 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 159 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 159 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 159 A HN 0.000 8.370 8.150 -0.015 -0.229 0.486