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 2zp9_1_J DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCXXXXX XXXXXCPACS GKGVILTAQG YTLLDFIQKH DATA SEQUENCE L 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 V N 2.048 121.963 119.914 0.001 0.000 2.223 2 V HA -0.221 3.899 4.120 0.000 0.000 0.253 2 V C 1.389 177.483 176.094 0.001 0.000 1.061 2 V CA 2.042 64.342 62.300 -0.000 0.000 1.035 2 V CB -0.777 31.044 31.823 -0.002 0.000 0.653 2 V HN 0.777 nan 8.190 nan 0.000 0.454 3 I N -0.139 120.433 120.570 0.003 0.000 2.428 3 I HA 0.559 4.729 4.170 0.000 0.000 0.296 3 I C 0.423 176.545 176.117 0.009 0.000 0.985 3 I CA -0.114 61.190 61.300 0.007 0.000 1.260 3 I CB 1.386 39.391 38.000 0.010 0.000 1.389 3 I HN 0.316 nan 8.210 nan 0.000 0.484 4 A N 3.712 126.538 122.820 0.010 0.000 2.517 4 A HA 0.519 4.839 4.320 0.000 0.000 0.280 4 A C 1.078 178.670 177.584 0.013 0.000 1.353 4 A CA -0.075 51.968 52.037 0.010 0.000 0.907 4 A CB 0.110 19.115 19.000 0.009 0.000 1.495 4 A HN 0.753 nan 8.150 nan 0.000 0.506 5 T N -1.412 113.149 114.554 0.013 0.000 2.939 5 T HA -0.013 4.337 4.350 0.000 0.000 0.254 5 T C 0.992 175.702 174.700 0.017 0.000 1.041 5 T CA 1.519 63.628 62.100 0.015 0.000 1.142 5 T CB -0.476 68.400 68.868 0.013 0.000 0.874 5 T HN 0.532 nan 8.240 nan 0.000 0.452 6 D N 1.818 122.226 120.400 0.015 0.000 2.182 6 D HA -0.098 4.542 4.640 0.000 0.000 0.201 6 D C 1.784 178.095 176.300 0.018 0.000 0.986 6 D CA 0.970 54.979 54.000 0.015 0.000 0.847 6 D CB -0.282 40.525 40.800 0.011 0.000 0.942 6 D HN 0.345 nan 8.370 nan 0.000 0.467 7 D N -0.596 119.815 120.400 0.019 0.000 2.183 7 D HA -0.032 4.608 4.640 0.000 0.000 0.203 7 D C 2.113 178.433 176.300 0.033 0.000 0.969 7 D CA 0.457 54.470 54.000 0.022 0.000 0.842 7 D CB 0.109 40.921 40.800 0.018 0.000 0.957 7 D HN 0.281 nan 8.370 nan 0.000 0.484 8 L N 0.077 121.320 121.223 0.033 0.000 2.189 8 L HA 0.090 4.430 4.340 0.000 0.000 0.199 8 L C 1.132 178.035 176.870 0.055 0.000 1.074 8 L CA 0.709 55.577 54.840 0.047 0.000 0.783 8 L CB 0.111 42.194 42.059 0.039 0.000 0.955 8 L HN -0.124 nan 8.230 nan 0.000 0.460 9 E N -1.133 119.092 120.200 0.042 0.000 2.450 9 E HA 0.670 5.020 4.350 0.000 0.000 0.248 9 E C -1.242 175.378 176.600 0.033 0.000 0.930 9 E CA -0.824 55.602 56.400 0.043 0.000 0.854 9 E CB 2.607 32.328 29.700 0.035 0.000 1.355 9 E HN -0.261 nan 8.360 nan 0.000 0.402 10 V N 0.320 120.252 119.914 0.030 0.000 2.881 10 V HA 0.277 4.397 4.120 0.000 0.000 0.275 10 V C -1.235 174.872 176.094 0.022 0.000 1.518 10 V CA -1.035 61.279 62.300 0.023 0.000 0.936 10 V CB 1.579 33.416 31.823 0.023 0.000 1.165 10 V HN 0.825 nan 8.190 nan 0.000 0.447 11 A N 2.752 125.582 122.820 0.016 0.000 2.409 11 A HA 0.507 4.827 4.320 0.000 0.000 0.262 11 A C 0.507 178.099 177.584 0.014 0.000 1.113 11 A CA 0.188 52.234 52.037 0.014 0.000 0.790 11 A CB 0.446 19.453 19.000 0.011 0.000 1.046 11 A HN 1.602 nan 8.150 nan 0.000 0.496 12 C N 6.172 125.480 119.300 0.014 0.000 2.592 12 C HA 0.268 4.728 4.460 0.000 0.000 0.408 12 C C -0.163 174.833 174.990 0.010 0.000 1.436 12 C CA -0.715 58.311 59.018 0.013 0.000 1.595 12 C CB -0.334 27.414 27.740 0.014 0.000 2.487 12 C HN 0.765 nan 8.230 nan 0.000 0.610 13 P HA -0.023 nan 4.420 nan 0.000 0.229 13 P C 1.162 178.465 177.300 0.006 0.000 1.160 13 P CA 1.167 64.271 63.100 0.006 0.000 0.777 13 P CB 0.176 31.879 31.700 0.005 0.000 0.814 14 K N -0.299 120.105 120.400 0.006 0.000 2.078 14 K HA 0.022 4.342 4.320 0.000 0.000 0.203 14 K C 1.238 177.842 176.600 0.006 0.000 1.043 14 K CA 0.894 57.185 56.287 0.006 0.000 0.960 14 K CB -0.048 32.455 32.500 0.006 0.000 0.761 14 K HN 0.288 nan 8.250 nan 0.000 0.448 27 P HA 0.053 nan 4.420 nan 0.000 0.220 27 P C 1.402 178.708 177.300 0.010 0.000 1.152 27 P CA 1.851 64.956 63.100 0.009 0.000 0.812 27 P CB 0.136 31.840 31.700 0.007 0.000 0.792 28 A N 0.039 122.865 122.820 0.010 0.000 1.902 28 A HA -0.214 4.106 4.320 0.000 0.000 0.217 28 A C 2.227 179.819 177.584 0.014 0.000 1.181 28 A CA 2.039 54.082 52.037 0.010 0.000 0.623 28 A CB -1.636 17.369 19.000 0.008 0.000 0.818 28 A HN 0.459 nan 8.150 nan 0.000 0.443 29 C N -3.878 115.432 119.300 0.017 0.000 3.070 29 C HA 0.543 5.003 4.460 0.000 0.000 0.280 29 C C 1.075 176.081 174.990 0.026 0.000 1.264 29 C CA 0.135 59.167 59.018 0.024 0.000 1.690 29 C CB -0.736 27.018 27.740 0.023 0.000 2.049 29 C HN 0.667 nan 8.230 nan 0.000 0.636 30 S N 0.743 116.455 115.700 0.020 0.000 3.682 30 S HA 0.003 4.473 4.470 0.000 0.000 0.354 30 S C 1.340 175.950 174.600 0.017 0.000 1.034 30 S CA 1.342 59.554 58.200 0.019 0.000 1.084 30 S CB -1.948 61.267 63.200 0.024 0.000 0.903 30 S HN 2.348 nan 8.310 nan 0.000 0.470 31 G N 0.266 109.075 108.800 0.014 0.000 2.184 31 G HA2 -0.380 3.580 3.960 0.000 0.000 0.264 31 G HA3 -0.380 3.580 3.960 0.000 0.000 0.264 31 G C 0.869 175.776 174.900 0.013 0.000 0.975 31 G CA 0.840 45.947 45.100 0.012 0.000 0.642 31 G HN 0.528 nan 8.290 nan 0.000 0.536 32 K N 0.060 120.471 120.400 0.018 0.000 2.103 32 K HA 0.142 4.462 4.320 0.000 0.000 0.204 32 K C 2.390 179.001 176.600 0.018 0.000 1.052 32 K CA 1.557 57.855 56.287 0.019 0.000 0.945 32 K CB -0.572 31.945 32.500 0.028 0.000 0.722 32 K HN 1.392 nan 8.250 nan 0.000 0.443 33 G N 0.600 109.411 108.800 0.019 0.000 2.284 33 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 33 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 33 G C 0.182 175.094 174.900 0.020 0.000 0.997 33 G CA 0.540 45.650 45.100 0.017 0.000 0.621 33 G HN 0.183 nan 8.290 nan 0.000 0.534 34 V N 1.399 121.328 119.914 0.026 0.000 2.483 34 V HA 0.639 4.759 4.120 0.000 0.000 0.297 34 V C 0.038 176.161 176.094 0.049 0.000 1.027 34 V CA -0.733 61.586 62.300 0.033 0.000 0.855 34 V CB 1.720 33.561 31.823 0.029 0.000 0.995 34 V HN 0.330 nan 8.190 nan 0.000 0.424 35 I N 5.564 126.164 120.570 0.051 0.000 2.392 35 I HA 0.437 4.607 4.170 0.000 0.000 0.295 35 I C -0.253 175.914 176.117 0.083 0.000 0.985 35 I CA -0.247 61.094 61.300 0.068 0.000 1.221 35 I CB 1.471 39.496 38.000 0.042 0.000 1.366 35 I HN 0.357 nan 8.210 nan 0.000 0.467 36 L N 4.695 126.004 121.223 0.144 0.000 2.360 36 L HA 0.481 4.821 4.340 0.000 0.000 0.271 36 L C 0.641 177.579 176.870 0.113 0.000 1.057 36 L CA -0.702 54.245 54.840 0.180 0.000 0.803 36 L CB 1.550 43.822 42.059 0.356 0.000 1.207 36 L HN 0.642 nan 8.230 nan 0.000 0.445 37 T N -1.419 113.193 114.554 0.097 0.000 2.788 37 T HA 0.344 4.694 4.350 0.000 0.000 0.280 37 T C 1.170 175.904 174.700 0.058 0.000 0.984 37 T CA -0.093 62.035 62.100 0.047 0.000 0.972 37 T CB 1.388 70.279 68.868 0.039 0.000 1.039 37 T HN 0.640 nan 8.240 nan 0.000 0.530 38 A N 0.336 123.161 122.820 0.008 0.000 1.883 38 A HA -0.131 4.189 4.320 0.000 0.000 0.217 38 A C 2.395 180.023 177.584 0.074 0.000 1.186 38 A CA 2.076 54.120 52.037 0.011 0.000 0.624 38 A CB -1.384 17.609 19.000 -0.012 0.000 0.822 38 A HN 0.877 nan 8.150 nan 0.000 0.444 39 Q N 0.177 120.011 119.800 0.057 0.000 2.112 39 Q HA -0.106 4.235 4.340 0.000 0.000 0.206 39 Q C 1.896 177.950 176.000 0.090 0.000 0.987 39 Q CA 2.420 58.258 55.803 0.058 0.000 0.858 39 Q CB -1.220 27.541 28.738 0.037 0.000 0.905 39 Q HN 0.514 nan 8.270 nan 0.000 0.420 40 G N -1.022 107.849 108.800 0.120 0.000 2.480 40 G HA2 -0.296 3.664 3.960 0.000 0.000 0.216 40 G HA3 -0.296 3.664 3.960 0.000 0.000 0.216 40 G C 1.227 176.232 174.900 0.175 0.000 1.200 40 G CA 0.968 46.153 45.100 0.141 0.000 0.782 40 G HN 0.500 nan 8.290 nan 0.000 0.554 41 Y N 1.200 121.517 120.300 0.029 0.000 2.128 41 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 41 Y C 3.460 179.392 175.900 0.053 0.000 1.154 41 Y CA 1.552 59.674 58.100 0.037 0.000 1.149 41 Y CB -0.455 38.022 38.460 0.029 0.000 0.976 41 Y HN 0.169 nan 8.280 nan 0.000 0.505 42 T N 0.912 115.591 114.554 0.207 0.000 2.592 42 T HA -0.298 4.052 4.350 0.000 0.000 0.267 42 T C 1.860 176.642 174.700 0.137 0.000 1.060 42 T CA 2.054 64.235 62.100 0.136 0.000 1.167 42 T CB -0.796 68.118 68.868 0.077 0.000 0.863 42 T HN 0.234 nan 8.240 nan 0.000 0.431 43 L N -0.138 121.152 121.223 0.111 0.000 1.994 43 L HA -0.028 4.312 4.340 0.000 0.000 0.208 43 L C 2.536 179.491 176.870 0.142 0.000 1.071 43 L CA 0.943 55.859 54.840 0.127 0.000 0.745 43 L CB -0.643 41.465 42.059 0.082 0.000 0.892 43 L HN 0.148 nan 8.230 nan 0.000 0.431 44 L N -0.138 121.122 121.223 0.062 0.000 2.012 44 L HA -0.279 4.061 4.340 0.000 0.000 0.210 44 L C 2.420 179.292 176.870 0.004 0.000 1.073 44 L CA 1.889 56.723 54.840 -0.010 0.000 0.748 44 L CB -0.587 41.392 42.059 -0.134 0.000 0.891 44 L HN 0.351 nan 8.230 nan 0.000 0.431 45 D N -1.174 119.247 120.400 0.034 0.000 2.123 45 D HA -0.289 4.351 4.640 0.000 0.000 0.196 45 D C 2.148 178.524 176.300 0.127 0.000 0.992 45 D CA 1.398 55.437 54.000 0.065 0.000 0.833 45 D CB -0.053 40.816 40.800 0.114 0.000 0.954 45 D HN 0.380 nan 8.370 nan 0.000 0.455 46 F N 1.506 121.490 119.950 0.056 0.000 2.134 46 F HA -0.165 4.362 4.527 0.000 0.000 0.299 46 F C 2.240 178.111 175.800 0.119 0.000 1.097 46 F CA 1.022 59.083 58.000 0.102 0.000 1.264 46 F CB -0.208 38.830 39.000 0.063 0.000 1.001 46 F HN -0.075 nan 8.300 nan 0.000 0.479 47 I N 0.345 120.929 120.570 0.024 0.000 2.202 47 I HA -0.266 3.904 4.170 0.000 0.000 0.242 47 I C 2.380 178.437 176.117 -0.100 0.000 1.091 47 I CA 1.584 62.843 61.300 -0.069 0.000 1.368 47 I CB -1.581 36.432 38.000 0.021 0.000 1.058 47 I HN 0.272 nan 8.210 nan 0.000 0.410 48 Q N 1.855 121.614 119.800 -0.068 0.000 2.096 48 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 48 Q C 2.172 178.100 176.000 -0.120 0.000 0.982 48 Q CA 1.977 57.733 55.803 -0.080 0.000 0.850 48 Q CB -0.273 28.425 28.738 -0.067 0.000 0.901 48 Q HN 0.343 nan 8.270 nan 0.000 0.422 49 K N -1.583 118.727 120.400 -0.149 0.000 2.288 49 K HA -0.120 4.200 4.320 0.000 0.000 0.201 49 K C 1.083 177.384 176.600 -0.498 0.000 1.048 49 K CA 1.201 57.325 56.287 -0.273 0.000 0.956 49 K CB 0.120 32.484 32.500 -0.227 0.000 0.746 49 K HN 0.450 nan 8.250 nan 0.000 0.461 50 H N -1.345 117.562 119.070 -0.271 0.000 3.241 50 H HA 0.069 4.625 4.556 0.000 0.000 0.260 50 H C 0.355 175.570 175.328 -0.188 0.000 1.084 50 H CA -0.366 55.520 56.048 -0.271 0.000 1.203 50 H CB 0.451 29.937 29.762 -0.459 0.000 1.524 50 H HN 0.079 nan 8.280 nan 0.000 0.521 51 L N 0.000 121.175 121.223 -0.080 0.000 2.949 51 L HA 0.000 4.340 4.340 0.000 0.000 0.249 51 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 51 L CB 0.000 42.026 42.059 -0.054 0.000 0.961 51 L HN 0.000 nan 8.230 nan 0.000 0.502