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 2zxw_1_M DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.504 118.059 114.554 0.002 0.000 2.932 2 T HA 0.989 5.339 4.350 -0.000 0.000 0.289 2 T C -0.528 174.174 174.700 0.002 0.000 1.039 2 T CA -0.209 61.892 62.100 0.002 0.000 1.024 2 T CB 2.065 70.934 68.868 0.002 0.000 1.090 2 T HN 1.050 nan 8.240 nan 0.000 0.496 3 A N 1.538 124.360 122.820 0.002 0.000 2.583 3 A HA 0.808 5.128 4.320 -0.000 0.000 0.289 3 A C -0.686 176.899 177.584 0.002 0.000 1.151 3 A CA -1.245 50.794 52.037 0.002 0.000 0.695 3 A CB 1.353 20.354 19.000 0.002 0.000 1.290 3 A HN 1.141 nan 8.150 nan 0.000 0.419 4 K N 0.563 120.964 120.400 0.002 0.000 2.087 4 K HA 0.630 4.950 4.320 -0.000 0.000 0.255 4 K C -2.505 174.096 176.600 0.001 0.000 0.988 4 K CA -1.217 55.071 56.287 0.001 0.000 0.915 4 K CB -0.108 32.393 32.500 0.001 0.000 1.043 4 K HN 0.320 nan 8.250 nan 0.000 0.457 5 P HA -0.028 nan 4.420 nan 0.000 0.268 5 P C -0.896 176.405 177.300 0.001 0.000 1.208 5 P CA -0.086 63.015 63.100 0.001 0.000 0.777 5 P CB 0.334 32.034 31.700 0.000 0.000 0.875 6 A N 2.559 125.379 122.820 0.001 0.000 2.566 6 A HA -0.072 4.248 4.320 -0.000 0.000 0.245 6 A C 1.344 178.928 177.584 0.001 0.000 1.056 6 A CA 0.367 52.404 52.037 0.001 0.000 0.757 6 A CB -0.169 18.831 19.000 0.001 0.000 0.979 6 A HN 0.555 nan 8.150 nan 0.000 0.508 7 K N 0.733 121.134 120.400 0.002 0.000 2.148 7 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 7 K C 0.353 176.954 176.600 0.001 0.000 1.050 7 K CA 1.678 57.966 56.287 0.001 0.000 0.942 7 K CB -0.010 32.491 32.500 0.002 0.000 0.724 7 K HN 0.893 nan 8.250 nan 0.000 0.446 8 T N 0.106 114.661 114.554 0.001 0.000 3.305 8 T HA 0.312 4.662 4.350 -0.000 0.000 0.348 8 T C -2.770 171.930 174.700 0.001 0.000 1.394 8 T CA -1.853 60.248 62.100 0.001 0.000 1.549 8 T CB 0.993 69.862 68.868 0.002 0.000 0.962 8 T HN -0.195 nan 8.240 nan 0.000 0.609 9 P HA 0.174 nan 4.420 nan 0.000 0.263 9 P C -0.214 177.085 177.300 -0.002 0.000 1.175 9 P CA 0.176 63.275 63.100 -0.001 0.000 0.761 9 P CB 0.328 32.027 31.700 -0.002 0.000 0.794 10 T N 1.884 116.437 114.554 -0.002 0.000 2.853 10 T HA 0.313 4.663 4.350 -0.000 0.000 0.317 10 T C 0.469 175.165 174.700 -0.006 0.000 1.059 10 T CA -0.614 61.484 62.100 -0.003 0.000 0.954 10 T CB 0.085 68.952 68.868 -0.002 0.000 0.994 10 T HN 0.445 nan 8.240 nan 0.000 0.479 11 S N 3.973 119.669 115.700 -0.007 0.000 2.596 11 S HA 0.207 4.677 4.470 -0.000 0.000 0.260 11 S C -1.586 173.006 174.600 -0.013 0.000 1.336 11 S CA -1.035 57.159 58.200 -0.009 0.000 0.993 11 S CB 0.465 63.660 63.200 -0.008 0.000 0.923 11 S HN 0.232 nan 8.310 nan 0.000 0.567 12 P HA -0.140 nan 4.420 nan 0.000 0.215 12 P C 1.661 178.947 177.300 -0.023 0.000 1.157 12 P CA 1.131 64.219 63.100 -0.020 0.000 0.874 12 P CB 0.012 31.701 31.700 -0.018 0.000 0.790 13 K N 0.329 120.718 120.400 -0.019 0.000 2.044 13 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 13 K C 1.892 178.481 176.600 -0.020 0.000 1.049 13 K CA 1.746 58.022 56.287 -0.019 0.000 0.927 13 K CB -0.493 31.998 32.500 -0.014 0.000 0.713 13 K HN 0.251 nan 8.250 nan 0.000 0.443 14 E N 0.096 120.286 120.200 -0.016 0.000 2.150 14 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 14 E C 2.221 178.811 176.600 -0.018 0.000 0.985 14 E CA 0.765 57.157 56.400 -0.013 0.000 0.814 14 E CB 0.031 29.726 29.700 -0.009 0.000 0.752 14 E HN 0.408 nan 8.360 nan 0.000 0.466 15 Q N 0.304 120.091 119.800 -0.023 0.000 2.079 15 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 15 Q C 2.283 178.252 176.000 -0.051 0.000 0.974 15 Q CA 1.140 56.925 55.803 -0.031 0.000 0.840 15 Q CB -0.141 28.578 28.738 -0.031 0.000 0.898 15 Q HN 0.212 nan 8.270 nan 0.000 0.430 16 A N 1.108 123.895 122.820 -0.054 0.000 1.883 16 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 16 A C 2.024 179.569 177.584 -0.065 0.000 1.186 16 A CA 1.348 53.342 52.037 -0.071 0.000 0.624 16 A CB -0.730 18.237 19.000 -0.055 0.000 0.822 16 A HN 0.320 nan 8.150 nan 0.000 0.444 17 I N -0.534 120.013 120.570 -0.038 0.000 2.226 17 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 17 I C 2.677 178.783 176.117 -0.018 0.000 1.100 17 I CA 1.239 62.525 61.300 -0.024 0.000 1.374 17 I CB -0.548 37.445 38.000 -0.012 0.000 1.057 17 I HN 0.416 nan 8.210 nan 0.000 0.413 18 G N 0.574 109.364 108.800 -0.018 0.000 2.394 18 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 18 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 18 G C 1.638 176.537 174.900 -0.002 0.000 1.165 18 G CA 0.315 45.416 45.100 0.002 0.000 0.784 18 G HN 0.216 nan 8.290 nan 0.000 0.535 19 L N 1.216 122.399 121.223 -0.066 0.000 2.012 19 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 19 L C 3.004 179.759 176.870 -0.192 0.000 1.073 19 L CA 2.351 57.083 54.840 -0.180 0.000 0.748 19 L CB -0.566 41.312 42.059 -0.301 0.000 0.891 19 L HN 0.177 nan 8.230 nan 0.000 0.431 20 S N -1.283 114.338 115.700 -0.132 0.000 2.356 20 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 20 S C 1.949 176.580 174.600 0.052 0.000 1.032 20 S CA 1.423 59.584 58.200 -0.065 0.000 1.005 20 S CB -0.460 62.714 63.200 -0.044 0.000 0.867 20 S HN 0.327 nan 8.310 nan 0.000 0.449 21 V N 1.740 121.686 119.914 0.053 0.000 2.343 21 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 21 V C 2.535 178.725 176.094 0.160 0.000 1.051 21 V CA 2.074 64.426 62.300 0.087 0.000 1.036 21 V CB -1.313 30.545 31.823 0.058 0.000 0.654 21 V HN 0.506 nan 8.190 nan 0.000 0.451 22 T N -0.075 114.596 114.554 0.195 0.000 2.652 22 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 22 T C 1.685 176.661 174.700 0.459 0.000 1.039 22 T CA 1.951 64.242 62.100 0.317 0.000 1.153 22 T CB -0.459 68.590 68.868 0.302 0.000 0.863 22 T HN 0.404 nan 8.240 nan 0.000 0.428 23 F N 0.943 120.946 119.950 0.090 0.000 2.069 23 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 23 F C 2.279 178.169 175.800 0.149 0.000 1.113 23 F CA 0.724 58.767 58.000 0.072 0.000 1.214 23 F CB -0.405 38.605 39.000 0.016 0.000 0.978 23 F HN 0.063 nan 8.300 nan 0.000 0.474 24 L N -0.056 121.349 121.223 0.302 0.000 2.261 24 L HA -0.225 4.115 4.340 -0.000 0.000 0.216 24 L C 2.480 179.455 176.870 0.175 0.000 1.114 24 L CA 1.439 56.397 54.840 0.197 0.000 0.777 24 L CB -0.727 41.413 42.059 0.135 0.000 0.910 24 L HN 0.246 nan 8.230 nan 0.000 0.440 25 S N -1.344 114.481 115.700 0.208 0.000 2.470 25 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 25 S C 1.681 176.316 174.600 0.058 0.000 1.006 25 S CA 0.355 58.620 58.200 0.108 0.000 0.934 25 S CB -0.362 62.883 63.200 0.074 0.000 0.778 25 S HN 0.273 nan 8.310 nan 0.000 0.517 26 F N 1.484 121.447 119.950 0.023 0.000 2.262 26 F HA 0.392 4.919 4.527 -0.000 0.000 0.292 26 F C 2.084 177.891 175.800 0.012 0.000 1.081 26 F CA 0.547 58.545 58.000 -0.003 0.000 1.355 26 F CB -0.200 38.766 39.000 -0.058 0.000 1.069 26 F HN 0.130 nan 8.300 nan 0.000 0.506 27 L N -0.753 120.613 121.223 0.238 0.000 2.095 27 L HA -0.132 4.208 4.340 -0.000 0.000 0.204 27 L C 2.270 179.225 176.870 0.142 0.000 1.080 27 L CA 0.803 55.739 54.840 0.160 0.000 0.759 27 L CB -0.701 41.439 42.059 0.136 0.000 0.914 27 L HN 0.130 nan 8.230 nan 0.000 0.439 28 L N -0.032 121.268 121.223 0.128 0.000 1.994 28 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 28 L C 0.012 176.973 176.870 0.153 0.000 1.071 28 L CA 1.621 56.534 54.840 0.121 0.000 0.745 28 L CB -2.018 40.089 42.059 0.080 0.000 0.892 28 L HN 0.241 nan 8.230 nan 0.000 0.431 29 P HA -0.123 nan 4.420 nan 0.000 0.215 29 P C 1.518 178.957 177.300 0.233 0.000 1.157 29 P CA 1.706 64.884 63.100 0.129 0.000 0.863 29 P CB -0.033 31.687 31.700 0.033 0.000 0.787 30 A N 0.046 122.969 122.820 0.172 0.000 1.908 30 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 30 A C 2.524 180.233 177.584 0.208 0.000 1.181 30 A CA 2.174 54.317 52.037 0.176 0.000 0.627 30 A CB -1.956 17.123 19.000 0.132 0.000 0.818 30 A HN 0.275 nan 8.150 nan 0.000 0.445 31 G N -1.686 107.236 108.800 0.203 0.000 2.446 31 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 31 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 31 G C 1.426 176.491 174.900 0.276 0.000 1.168 31 G CA 1.118 46.338 45.100 0.201 0.000 0.771 31 G HN 0.702 nan 8.290 nan 0.000 0.551 32 W N 0.811 122.193 121.300 0.137 0.000 2.358 32 W HA -0.080 4.580 4.660 -0.000 0.000 0.303 32 W C 2.540 179.265 176.519 0.344 0.000 1.208 32 W CA 1.772 59.243 57.345 0.210 0.000 1.274 32 W CB -0.221 29.313 29.460 0.123 0.000 1.138 32 W HN 0.040 nan 8.180 nan 0.000 0.515 33 V N 0.516 120.733 119.914 0.506 0.000 2.358 33 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 33 V C 2.189 178.425 176.094 0.237 0.000 1.047 33 V CA 1.515 64.066 62.300 0.418 0.000 1.035 33 V CB -1.090 30.974 31.823 0.402 0.000 0.658 33 V HN 0.120 nan 8.190 nan 0.000 0.452 34 L N -0.865 120.471 121.223 0.188 0.000 2.083 34 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 34 L C 2.279 179.161 176.870 0.019 0.000 1.083 34 L CA 1.914 56.813 54.840 0.099 0.000 0.752 34 L CB -1.139 40.981 42.059 0.101 0.000 0.899 34 L HN 0.522 nan 8.230 nan 0.000 0.433 35 Y N -0.931 119.287 120.300 -0.137 0.000 2.352 35 Y HA -0.216 4.334 4.550 -0.000 0.000 0.292 35 Y C 1.756 177.340 175.900 -0.526 0.000 1.136 35 Y CA 1.526 59.443 58.100 -0.305 0.000 1.227 35 Y CB -0.067 38.189 38.460 -0.341 0.000 0.991 35 Y HN 0.353 nan 8.280 nan 0.000 0.545 36 H N -0.606 118.268 119.070 -0.328 0.000 2.542 36 H HA 0.168 4.724 4.556 -0.000 0.000 0.283 36 H C 1.791 176.514 175.328 -1.009 0.000 1.059 36 H CA 0.027 55.647 56.048 -0.715 0.000 1.162 36 H CB 0.154 29.300 29.762 -1.027 0.000 1.539 36 H HN 0.324 nan 8.280 nan 0.000 0.543 37 L N 0.246 121.201 121.223 -0.448 0.000 2.043 37 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 37 L C 2.198 178.929 176.870 -0.232 0.000 1.075 37 L CA 1.620 56.319 54.840 -0.236 0.000 0.752 37 L CB -0.103 41.912 42.059 -0.072 0.000 0.891 37 L HN 0.510 nan 8.230 nan 0.000 0.432 38 D N -0.084 120.156 120.400 -0.268 0.000 2.097 38 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 38 D C 1.579 177.782 176.300 -0.162 0.000 0.989 38 D CA 1.220 55.109 54.000 -0.185 0.000 0.827 38 D CB 0.038 40.718 40.800 -0.201 0.000 0.966 38 D HN 0.387 nan 8.370 nan 0.000 0.456 39 N N -0.190 118.360 118.700 -0.250 0.000 2.443 39 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 39 N C 1.582 177.082 175.510 -0.016 0.000 1.037 39 N CA 0.773 53.729 53.050 -0.157 0.000 0.896 39 N CB -0.633 37.757 38.487 -0.162 0.000 0.959 39 N HN 0.565 nan 8.380 nan 0.000 0.442 40 Y N 1.000 121.290 120.300 -0.016 0.000 2.230 40 Y HA 0.115 4.665 4.550 -0.000 0.000 0.294 40 Y C 2.243 178.139 175.900 -0.007 0.000 1.120 40 Y CA 0.047 58.142 58.100 -0.007 0.000 1.129 40 Y CB 0.009 38.467 38.460 -0.003 0.000 1.040 40 Y HN -0.119 nan 8.280 nan 0.000 0.519 41 K N 0.655 121.137 120.400 0.137 0.000 2.034 41 K HA -0.217 4.103 4.320 -0.000 0.000 0.214 41 K C 0.765 177.393 176.600 0.046 0.000 1.051 41 K CA 1.522 57.850 56.287 0.069 0.000 0.931 41 K CB -0.116 32.399 32.500 0.024 0.000 0.715 41 K HN -0.147 nan 8.250 nan 0.000 0.446 42 K N 1.025 121.443 120.400 0.030 0.000 2.432 42 K HA 0.241 4.561 4.320 -0.000 0.000 0.226 42 K C -1.584 175.036 176.600 0.033 0.000 1.057 42 K CA -0.173 56.128 56.287 0.022 0.000 1.034 42 K CB 1.023 33.524 32.500 0.003 0.000 1.561 42 K HN 0.001 nan 8.250 nan 0.000 0.492 43 S N 0.000 115.730 115.700 0.050 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.233 58.200 0.055 0.000 1.107 43 S CB 0.000 63.251 63.200 0.085 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517