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 1zw0_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTQLEEQLHN VETVRSITMQ LEMALTKLKK DMMRGXXXXX XQVWQRESKA DATA SEQUENCE LESAIAII 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 T N -1.173 113.373 114.554 -0.014 0.000 2.860 2 T HA 0.217 4.567 4.350 0.000 0.000 0.299 2 T C 0.848 175.550 174.700 0.003 0.000 1.045 2 T CA -0.150 61.947 62.100 -0.005 0.000 1.071 2 T CB 0.919 69.785 68.868 -0.002 0.000 0.985 2 T HN 0.721 nan 8.240 nan 0.000 0.537 3 Q N 0.760 120.563 119.800 0.005 0.000 2.096 3 Q HA -0.030 4.310 4.340 0.000 0.000 0.204 3 Q C 2.257 178.266 176.000 0.015 0.000 0.982 3 Q CA 1.445 57.255 55.803 0.011 0.000 0.850 3 Q CB -0.620 28.123 28.738 0.009 0.000 0.901 3 Q HN 0.752 nan 8.270 nan 0.000 0.422 4 L N 0.390 121.620 121.223 0.012 0.000 2.056 4 L HA -0.169 4.171 4.340 0.000 0.000 0.207 4 L C 2.503 179.386 176.870 0.022 0.000 1.078 4 L CA 1.133 55.981 54.840 0.015 0.000 0.749 4 L CB -0.361 41.704 42.059 0.011 0.000 0.901 4 L HN 0.322 nan 8.230 nan 0.000 0.433 5 E N 0.280 120.491 120.200 0.019 0.000 2.077 5 E HA -0.294 4.056 4.350 0.000 0.000 0.193 5 E C 2.060 178.691 176.600 0.052 0.000 0.989 5 E CA 1.389 57.804 56.400 0.024 0.000 0.800 5 E CB 0.063 29.765 29.700 0.004 0.000 0.746 5 E HN 0.408 nan 8.360 nan 0.000 0.452 6 E N 0.077 120.305 120.200 0.047 0.000 2.110 6 E HA -0.272 4.078 4.350 0.000 0.000 0.193 6 E C 2.140 178.801 176.600 0.100 0.000 0.988 6 E CA 1.151 57.602 56.400 0.086 0.000 0.804 6 E CB 0.033 29.766 29.700 0.056 0.000 0.745 6 E HN 0.164 nan 8.360 nan 0.000 0.458 7 Q N 0.203 120.038 119.800 0.058 0.000 2.077 7 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 7 Q C 2.095 178.119 176.000 0.039 0.000 0.989 7 Q CA 1.562 57.389 55.803 0.040 0.000 0.853 7 Q CB -0.139 28.615 28.738 0.025 0.000 0.907 7 Q HN 0.235 nan 8.270 nan 0.000 0.418 8 L N -0.532 120.721 121.223 0.051 0.000 2.093 8 L HA -0.166 4.174 4.340 0.000 0.000 0.208 8 L C 2.374 179.280 176.870 0.061 0.000 1.085 8 L CA 1.893 56.760 54.840 0.045 0.000 0.755 8 L CB -0.922 41.164 42.059 0.046 0.000 0.904 8 L HN 0.466 nan 8.230 nan 0.000 0.435 9 H N -0.392 118.678 119.070 -0.000 0.000 2.353 9 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 9 H C 1.784 177.112 175.328 -0.000 0.000 1.090 9 H CA 1.594 57.642 56.048 -0.000 0.000 1.327 9 H CB 0.356 30.118 29.762 -0.000 0.000 1.383 9 H HN 0.333 nan 8.280 nan 0.000 0.508 10 N N 0.397 119.050 118.700 -0.079 0.000 2.120 10 N HA -0.124 4.616 4.740 0.000 0.000 0.188 10 N C 2.211 177.650 175.510 -0.118 0.000 1.024 10 N CA 1.089 54.068 53.050 -0.120 0.000 0.852 10 N CB -0.414 38.063 38.487 -0.018 0.000 1.003 10 N HN 0.178 nan 8.380 nan 0.000 0.424 11 V N 1.670 121.543 119.914 -0.069 0.000 2.358 11 V HA -0.134 3.986 4.120 0.000 0.000 0.246 11 V C 2.463 178.516 176.094 -0.070 0.000 1.047 11 V CA 1.375 63.644 62.300 -0.052 0.000 1.035 11 V CB -0.410 31.398 31.823 -0.025 0.000 0.658 11 V HN 0.345 nan 8.190 nan 0.000 0.452 12 E N 0.416 120.566 120.200 -0.084 0.000 2.051 12 E HA -0.220 4.130 4.350 0.000 0.000 0.192 12 E C 2.213 178.744 176.600 -0.115 0.000 0.991 12 E CA 2.114 58.467 56.400 -0.078 0.000 0.799 12 E CB -0.259 29.408 29.700 -0.054 0.000 0.748 12 E HN 0.584 nan 8.360 nan 0.000 0.449 13 T N 1.011 115.436 114.554 -0.216 0.000 2.684 13 T HA -0.120 4.230 4.350 0.000 0.000 0.267 13 T C 2.051 176.683 174.700 -0.114 0.000 1.036 13 T CA 1.568 63.544 62.100 -0.208 0.000 1.148 13 T CB -0.295 68.365 68.868 -0.347 0.000 0.863 13 T HN 0.027 nan 8.240 nan 0.000 0.436 14 V N 1.361 121.214 119.914 -0.101 0.000 2.343 14 V HA -0.176 3.944 4.120 0.000 0.000 0.247 14 V C 2.606 178.673 176.094 -0.045 0.000 1.051 14 V CA 1.745 64.008 62.300 -0.061 0.000 1.036 14 V CB -0.617 31.176 31.823 -0.050 0.000 0.654 14 V HN 0.365 nan 8.190 nan 0.000 0.451 15 R N -0.012 120.460 120.500 -0.046 0.000 2.073 15 R HA -0.157 4.183 4.340 0.000 0.000 0.234 15 R C 2.495 178.778 176.300 -0.028 0.000 1.134 15 R CA 1.975 58.056 56.100 -0.032 0.000 0.952 15 R CB -0.292 29.991 30.300 -0.028 0.000 0.850 15 R HN 0.500 nan 8.270 nan 0.000 0.433 16 S N 0.496 116.175 115.700 -0.034 0.000 2.383 16 S HA -0.059 4.411 4.470 0.000 0.000 0.227 16 S C 1.858 176.445 174.600 -0.022 0.000 1.026 16 S CA 1.116 59.300 58.200 -0.025 0.000 0.981 16 S CB -0.100 63.084 63.200 -0.027 0.000 0.818 16 S HN 0.302 nan 8.310 nan 0.000 0.472 17 I N 1.190 121.743 120.570 -0.027 0.000 2.315 17 I HA -0.143 4.027 4.170 0.000 0.000 0.248 17 I C 2.452 178.559 176.117 -0.016 0.000 1.117 17 I CA 1.019 62.307 61.300 -0.021 0.000 1.404 17 I CB -0.745 37.240 38.000 -0.024 0.000 1.071 17 I HN 0.233 nan 8.210 nan 0.000 0.419 18 T N 0.959 115.502 114.554 -0.018 0.000 2.746 18 T HA -0.177 4.173 4.350 0.000 0.000 0.267 18 T C 1.945 176.638 174.700 -0.011 0.000 1.039 18 T CA 1.483 63.575 62.100 -0.014 0.000 1.142 18 T CB -0.184 68.675 68.868 -0.015 0.000 0.866 18 T HN 0.249 nan 8.240 nan 0.000 0.444 19 M N 0.756 120.349 119.600 -0.011 0.000 2.117 19 M HA -0.157 4.323 4.480 0.000 0.000 0.262 19 M C 2.599 178.894 176.300 -0.007 0.000 1.065 19 M CA 1.558 56.853 55.300 -0.009 0.000 1.114 19 M CB -0.432 32.163 32.600 -0.009 0.000 1.361 19 M HN 0.264 nan 8.290 nan 0.000 0.408 20 Q N 0.571 120.366 119.800 -0.008 0.000 2.096 20 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 20 Q C 2.031 178.028 176.000 -0.005 0.000 0.982 20 Q CA 1.492 57.291 55.803 -0.006 0.000 0.850 20 Q CB -0.125 28.609 28.738 -0.006 0.000 0.901 20 Q HN 0.383 nan 8.270 nan 0.000 0.422 21 L N 1.140 122.359 121.223 -0.006 0.000 2.046 21 L HA -0.175 4.165 4.340 0.000 0.000 0.208 21 L C 2.061 178.928 176.870 -0.005 0.000 1.077 21 L CA 1.850 56.687 54.840 -0.006 0.000 0.747 21 L CB -0.465 41.590 42.059 -0.007 0.000 0.896 21 L HN 0.212 nan 8.230 nan 0.000 0.432 22 E N -0.700 119.497 120.200 -0.005 0.000 2.077 22 E HA -0.241 4.109 4.350 0.000 0.000 0.193 22 E C 2.192 178.790 176.600 -0.003 0.000 0.989 22 E CA 1.736 58.133 56.400 -0.004 0.000 0.800 22 E CB -0.286 29.412 29.700 -0.005 0.000 0.746 22 E HN 0.580 nan 8.360 nan 0.000 0.452 23 M N 0.178 119.776 119.600 -0.003 0.000 2.117 23 M HA -0.116 4.364 4.480 0.000 0.000 0.262 23 M C 2.455 178.753 176.300 -0.002 0.000 1.065 23 M CA 1.435 56.734 55.300 -0.003 0.000 1.114 23 M CB -0.337 32.261 32.600 -0.003 0.000 1.361 23 M HN 0.036 nan 8.290 nan 0.000 0.408 24 A N 0.591 123.410 122.820 -0.002 0.000 1.933 24 A HA -0.117 4.203 4.320 0.000 0.000 0.218 24 A C 2.101 179.683 177.584 -0.002 0.000 1.175 24 A CA 1.362 53.398 52.037 -0.002 0.000 0.628 24 A CB -0.878 18.120 19.000 -0.002 0.000 0.814 24 A HN 0.457 nan 8.150 nan 0.000 0.444 25 L N -0.982 120.240 121.223 -0.002 0.000 2.093 25 L HA -0.137 4.203 4.340 0.000 0.000 0.208 25 L C 2.776 179.645 176.870 -0.002 0.000 1.085 25 L CA 1.626 56.464 54.840 -0.002 0.000 0.755 25 L CB -0.930 41.128 42.059 -0.003 0.000 0.904 25 L HN 0.322 nan 8.230 nan 0.000 0.435 26 T N -0.386 114.167 114.554 -0.002 0.000 2.684 26 T HA -0.264 4.086 4.350 0.000 0.000 0.267 26 T C 1.925 176.624 174.700 -0.001 0.000 1.036 26 T CA 1.635 63.734 62.100 -0.002 0.000 1.148 26 T CB -0.116 68.751 68.868 -0.002 0.000 0.863 26 T HN 0.242 nan 8.240 nan 0.000 0.436 27 K N 0.442 120.842 120.400 -0.001 0.000 2.009 27 K HA -0.114 4.206 4.320 0.000 0.000 0.210 27 K C 2.310 178.909 176.600 -0.001 0.000 1.049 27 K CA 1.215 57.501 56.287 -0.001 0.000 0.929 27 K CB -0.427 32.072 32.500 -0.001 0.000 0.714 27 K HN 0.141 nan 8.250 nan 0.000 0.440 28 L N 1.771 122.993 121.223 -0.001 0.000 2.021 28 L HA -0.291 4.049 4.340 0.000 0.000 0.215 28 L C 2.531 179.400 176.870 -0.001 0.000 1.074 28 L CA 3.000 57.839 54.840 -0.001 0.000 0.760 28 L CB -0.973 41.085 42.059 -0.001 0.000 0.889 28 L HN 0.269 nan 8.230 nan 0.000 0.433 29 K N -0.462 119.938 120.400 -0.001 0.000 2.001 29 K HA -0.090 4.230 4.320 0.000 0.000 0.208 29 K C 2.401 179.001 176.600 -0.001 0.000 1.048 29 K CA 2.424 58.710 56.287 -0.001 0.000 0.932 29 K CB -1.596 30.903 32.500 -0.001 0.000 0.715 29 K HN 0.547 nan 8.250 nan 0.000 0.437 30 K N 1.719 122.118 120.400 -0.001 0.000 2.063 30 K HA -0.205 4.115 4.320 0.000 0.000 0.208 30 K C 2.135 178.734 176.600 -0.001 0.000 1.048 30 K CA 2.041 58.327 56.287 -0.001 0.000 0.928 30 K CB -1.036 31.464 32.500 -0.001 0.000 0.713 30 K HN 0.611 nan 8.250 nan 0.000 0.442 31 D N -0.525 119.875 120.400 -0.001 0.000 2.117 31 D HA -0.061 4.579 4.640 0.000 0.000 0.198 31 D C 1.980 178.279 176.300 -0.000 0.000 0.982 31 D CA 1.386 55.386 54.000 -0.001 0.000 0.828 31 D CB -0.162 40.638 40.800 -0.001 0.000 0.967 31 D HN 0.390 nan 8.370 nan 0.000 0.464 32 M N 0.317 119.916 119.600 -0.001 0.000 2.065 32 M HA -0.183 4.297 4.480 0.000 0.000 0.259 32 M C 2.515 178.815 176.300 -0.001 0.000 1.071 32 M CA 1.935 57.235 55.300 -0.001 0.000 1.109 32 M CB -0.596 32.004 32.600 -0.001 0.000 1.313 32 M HN 0.149 nan 8.290 nan 0.000 0.408 33 M N -0.431 119.169 119.600 -0.001 0.000 2.539 33 M HA 0.037 4.517 4.480 0.000 0.000 0.261 33 M C 1.903 178.203 176.300 -0.000 0.000 1.069 33 M CA 2.233 57.533 55.300 -0.001 0.000 1.081 33 M CB -2.451 30.148 32.600 -0.001 0.000 1.412 33 M HN 0.469 nan 8.290 nan 0.000 0.482 34 R N 0.573 121.073 120.500 -0.000 0.000 2.978 34 R HA 0.550 4.890 4.340 0.000 0.000 0.298 34 R C 1.088 177.388 176.300 -0.000 0.000 1.296 34 R CA 0.850 56.950 56.100 -0.000 0.000 1.181 34 R CB -1.559 28.741 30.300 -0.000 0.000 1.348 34 R HN 2.302 nan 8.270 nan 0.000 0.585 43 V N -0.677 119.236 119.914 -0.001 0.000 2.788 43 V HA -0.045 4.075 4.120 0.000 0.000 0.251 43 V C 2.295 178.388 176.094 -0.002 0.000 1.068 43 V CA 2.068 64.367 62.300 -0.002 0.000 1.090 43 V CB -1.462 30.360 31.823 -0.001 0.000 0.710 43 V HN 0.571 nan 8.190 nan 0.000 0.467 44 W N -0.092 121.207 121.300 -0.002 0.000 2.481 44 W HA -0.035 4.625 4.660 0.000 0.000 0.293 44 W C 2.403 178.921 176.519 -0.002 0.000 1.201 44 W CA 1.007 58.351 57.345 -0.002 0.000 1.328 44 W CB -0.842 28.617 29.460 -0.002 0.000 1.112 44 W HN 0.247 nan 8.180 nan 0.000 0.546 45 Q N 0.262 120.061 119.800 -0.002 0.000 2.103 45 Q HA -0.344 3.996 4.340 0.000 0.000 0.213 45 Q C 2.423 178.422 176.000 -0.002 0.000 1.008 45 Q CA 3.414 59.216 55.803 -0.002 0.000 0.879 45 Q CB -1.126 27.611 28.738 -0.002 0.000 0.946 45 Q HN 0.681 nan 8.270 nan 0.000 0.413 46 R N 1.080 121.578 120.500 -0.002 0.000 2.092 46 R HA -0.133 4.207 4.340 0.000 0.000 0.231 46 R C 1.904 178.202 176.300 -0.003 0.000 1.119 46 R CA 1.737 57.836 56.100 -0.002 0.000 0.970 46 R CB -0.970 29.328 30.300 -0.002 0.000 0.864 46 R HN 0.294 nan 8.270 nan 0.000 0.440 47 E N 1.024 121.222 120.200 -0.003 0.000 2.051 47 E HA -0.139 4.211 4.350 0.000 0.000 0.192 47 E C 2.348 178.946 176.600 -0.004 0.000 0.991 47 E CA 2.106 58.504 56.400 -0.003 0.000 0.799 47 E CB -0.031 29.667 29.700 -0.003 0.000 0.748 47 E HN 0.706 nan 8.360 nan 0.000 0.449 48 S N 0.291 115.989 115.700 -0.004 0.000 2.382 48 S HA -0.120 4.350 4.470 0.000 0.000 0.228 48 S C 1.744 176.342 174.600 -0.004 0.000 1.027 48 S CA 0.852 59.050 58.200 -0.004 0.000 0.991 48 S CB -0.234 62.964 63.200 -0.003 0.000 0.823 48 S HN 0.043 nan 8.310 nan 0.000 0.469 49 K N 2.396 122.794 120.400 -0.003 0.000 2.057 49 K HA 0.198 4.518 4.320 0.000 0.000 0.207 49 K C 2.379 178.976 176.600 -0.004 0.000 1.049 49 K CA 1.429 57.714 56.287 -0.003 0.000 0.931 49 K CB -1.302 31.196 32.500 -0.003 0.000 0.714 49 K HN 0.459 nan 8.250 nan 0.000 0.440 50 A N 1.163 123.981 122.820 -0.004 0.000 1.898 50 A HA -0.093 4.227 4.320 0.000 0.000 0.216 50 A C 2.303 179.884 177.584 -0.006 0.000 1.181 50 A CA 1.181 53.215 52.037 -0.005 0.000 0.620 50 A CB -0.644 18.353 19.000 -0.005 0.000 0.819 50 A HN 0.205 nan 8.150 nan 0.000 0.442 51 L N 0.235 121.455 121.223 -0.006 0.000 2.012 51 L HA -0.259 4.081 4.340 0.000 0.000 0.210 51 L C 2.689 179.555 176.870 -0.007 0.000 1.073 51 L CA 1.893 56.729 54.840 -0.007 0.000 0.748 51 L CB -0.985 41.070 42.059 -0.007 0.000 0.891 51 L HN 0.575 nan 8.230 nan 0.000 0.431 52 E N 0.044 120.241 120.200 -0.006 0.000 2.110 52 E HA -0.179 4.171 4.350 0.000 0.000 0.193 52 E C 2.192 178.789 176.600 -0.005 0.000 0.988 52 E CA 1.594 57.991 56.400 -0.005 0.000 0.804 52 E CB -0.423 29.275 29.700 -0.004 0.000 0.745 52 E HN 0.395 nan 8.360 nan 0.000 0.458 53 S N 1.392 117.089 115.700 -0.005 0.000 2.368 53 S HA -0.123 4.347 4.470 0.000 0.000 0.225 53 S C 2.211 176.808 174.600 -0.006 0.000 1.030 53 S CA 1.138 59.335 58.200 -0.005 0.000 0.999 53 S CB -0.262 62.936 63.200 -0.004 0.000 0.844 53 S HN 0.495 nan 8.310 nan 0.000 0.459 54 A N 1.518 124.334 122.820 -0.007 0.000 1.873 54 A HA 0.050 4.370 4.320 0.000 0.000 0.215 54 A C 2.485 180.064 177.584 -0.009 0.000 1.186 54 A CA 1.712 53.744 52.037 -0.009 0.000 0.616 54 A CB -1.315 17.679 19.000 -0.011 0.000 0.823 54 A HN 0.533 nan 8.150 nan 0.000 0.442 55 I N -0.657 119.908 120.570 -0.008 0.000 2.208 55 I HA 0.060 4.230 4.170 0.000 0.000 0.245 55 I C 2.854 178.967 176.117 -0.006 0.000 1.097 55 I CA 2.466 63.761 61.300 -0.008 0.000 1.363 55 I CB -1.932 36.063 38.000 -0.007 0.000 1.051 55 I HN 0.580 nan 8.210 nan 0.000 0.413 56 A N 0.149 122.966 122.820 -0.005 0.000 1.883 56 A HA -0.134 4.186 4.320 0.000 0.000 0.217 56 A C 2.299 179.880 177.584 -0.004 0.000 1.186 56 A CA 2.069 54.103 52.037 -0.004 0.000 0.624 56 A CB -0.777 18.221 19.000 -0.004 0.000 0.822 56 A HN 0.665 nan 8.150 nan 0.000 0.444 57 I N -1.269 119.298 120.570 -0.005 0.000 2.142 57 I HA -0.072 4.098 4.170 0.000 0.000 0.240 57 I C 0.977 177.091 176.117 -0.005 0.000 1.078 57 I CA 1.305 62.602 61.300 -0.005 0.000 1.343 57 I CB -0.140 37.856 38.000 -0.005 0.000 1.046 57 I HN 0.346 nan 8.210 nan 0.000 0.405 58 I N 0.000 120.566 120.570 -0.006 0.000 2.984 58 I HA 0.000 4.170 4.170 0.000 0.000 0.288 58 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 58 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 58 I HN 0.000 nan 8.210 nan 0.000 0.494