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 3a0h_1_J DATA FIRST_RESID 7 DATA SEQUENCE RIPLWIVATV AGMGVIVIVG LFFYGAYAGL GSSL 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.275 176.300 -0.041 0.000 0.893 7 R CA 0.000 56.085 56.100 -0.024 0.000 0.921 7 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 8 I N 5.985 126.520 120.570 -0.059 0.000 2.828 8 I HA 0.010 4.180 4.170 -0.000 0.000 0.292 8 I C -1.788 174.255 176.117 -0.124 0.000 1.206 8 I CA -0.797 60.444 61.300 -0.099 0.000 1.420 8 I CB 0.210 38.149 38.000 -0.101 0.000 1.368 8 I HN 0.231 nan 8.210 nan 0.000 0.556 9 P HA -0.076 nan 4.420 nan 0.000 0.261 9 P C 0.844 178.025 177.300 -0.198 0.000 1.165 9 P CA -0.069 62.904 63.100 -0.211 0.000 0.759 9 P CB 0.478 31.889 31.700 -0.482 0.000 0.772 10 L N 2.183 123.388 121.223 -0.030 0.000 2.046 10 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 10 L C 2.504 179.408 176.870 0.056 0.000 1.077 10 L CA 1.843 56.693 54.840 0.016 0.000 0.747 10 L CB -2.825 39.277 42.059 0.072 0.000 0.896 10 L HN 0.547 nan 8.230 nan 0.000 0.432 11 W N 1.724 123.023 121.300 -0.002 0.000 2.335 11 W HA -0.117 4.543 4.660 -0.000 0.000 0.311 11 W C 2.292 178.809 176.519 -0.004 0.000 1.213 11 W CA 0.727 58.071 57.345 -0.003 0.000 1.274 11 W CB -1.092 28.366 29.460 -0.003 0.000 1.148 11 W HN -0.057 nan 8.180 nan 0.000 0.498 12 I N 1.008 121.055 120.570 -0.872 0.000 2.399 12 I HA -0.292 3.877 4.170 -0.000 0.000 0.254 12 I C 2.512 178.468 176.117 -0.269 0.000 1.146 12 I CA 1.719 62.590 61.300 -0.715 0.000 1.412 12 I CB -0.578 36.899 38.000 -0.872 0.000 1.076 12 I HN 0.176 nan 8.210 nan 0.000 0.432 13 V N 0.149 119.954 119.914 -0.180 0.000 2.649 13 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 13 V C 2.438 178.512 176.094 -0.032 0.000 1.054 13 V CA 1.583 63.829 62.300 -0.091 0.000 1.073 13 V CB 0.065 31.846 31.823 -0.070 0.000 0.699 13 V HN 0.365 nan 8.190 nan 0.000 0.463 14 A N 0.754 123.578 122.820 0.007 0.000 1.858 14 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 14 A C 2.531 180.143 177.584 0.047 0.000 1.190 14 A CA 2.864 54.927 52.037 0.043 0.000 0.617 14 A CB -1.430 17.622 19.000 0.085 0.000 0.827 14 A HN 0.742 nan 8.150 nan 0.000 0.443 15 T N -2.736 111.864 114.554 0.078 0.000 2.746 15 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 15 T C 1.725 176.444 174.700 0.032 0.000 1.039 15 T CA 1.732 63.878 62.100 0.076 0.000 1.142 15 T CB -0.831 68.118 68.868 0.136 0.000 0.866 15 T HN 0.206 nan 8.240 nan 0.000 0.444 16 V N 1.354 121.272 119.914 0.006 0.000 2.548 16 V HA 0.174 4.294 4.120 -0.000 0.000 0.249 16 V C 2.950 179.037 176.094 -0.011 0.000 1.055 16 V CA 1.532 63.826 62.300 -0.011 0.000 1.065 16 V CB -1.077 30.727 31.823 -0.033 0.000 0.681 16 V HN 0.712 nan 8.190 nan 0.000 0.462 17 A N -0.237 122.580 122.820 -0.006 0.000 1.929 17 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 17 A C 2.302 179.887 177.584 0.003 0.000 1.176 17 A CA 1.578 53.613 52.037 -0.004 0.000 0.628 17 A CB -1.124 17.876 19.000 -0.000 0.000 0.816 17 A HN 0.567 nan 8.150 nan 0.000 0.444 18 G N -0.622 108.184 108.800 0.010 0.000 2.414 18 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 18 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 18 G C 1.642 176.542 174.900 0.001 0.000 1.188 18 G CA 1.128 46.235 45.100 0.011 0.000 0.783 18 G HN 0.403 nan 8.290 nan 0.000 0.537 19 M N 0.840 120.440 119.600 -0.001 0.000 2.143 19 M HA -0.101 4.379 4.480 -0.000 0.000 0.258 19 M C 2.744 179.029 176.300 -0.026 0.000 1.071 19 M CA 1.543 56.835 55.300 -0.012 0.000 1.088 19 M CB -0.426 32.168 32.600 -0.010 0.000 1.360 19 M HN 0.334 nan 8.290 nan 0.000 0.404 20 G N -0.886 107.901 108.800 -0.022 0.000 2.421 20 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 20 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 20 G C 1.453 176.335 174.900 -0.030 0.000 1.171 20 G CA 0.870 45.951 45.100 -0.031 0.000 0.775 20 G HN 0.361 nan 8.290 nan 0.000 0.543 21 V N 0.535 120.443 119.914 -0.010 0.000 2.343 21 V HA -0.100 4.020 4.120 -0.000 0.000 0.247 21 V C 2.752 178.835 176.094 -0.018 0.000 1.051 21 V CA 1.588 63.892 62.300 0.006 0.000 1.036 21 V CB -0.200 31.632 31.823 0.015 0.000 0.654 21 V HN 0.327 nan 8.190 nan 0.000 0.451 22 I N -1.098 119.452 120.570 -0.033 0.000 2.676 22 I HA -0.086 4.084 4.170 -0.000 0.000 0.259 22 I C 2.154 178.223 176.117 -0.080 0.000 1.194 22 I CA 1.136 62.403 61.300 -0.055 0.000 1.473 22 I CB -0.122 37.855 38.000 -0.038 0.000 1.096 22 I HN 0.173 nan 8.210 nan 0.000 0.443 23 V N -0.219 119.646 119.914 -0.081 0.000 2.426 23 V HA -0.052 4.068 4.120 -0.000 0.000 0.242 23 V C 2.157 178.150 176.094 -0.169 0.000 1.036 23 V CA 1.163 63.400 62.300 -0.104 0.000 1.044 23 V CB 0.214 31.985 31.823 -0.087 0.000 0.688 23 V HN 0.309 nan 8.190 nan 0.000 0.462 24 I N -0.725 119.734 120.570 -0.185 0.000 2.179 24 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 24 I C 2.346 178.147 176.117 -0.526 0.000 1.088 24 I CA 1.668 62.751 61.300 -0.362 0.000 1.357 24 I CB 0.038 37.919 38.000 -0.199 0.000 1.051 24 I HN 0.166 nan 8.210 nan 0.000 0.409 25 V N 0.802 120.652 119.914 -0.107 0.000 2.343 25 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 25 V C 2.440 178.450 176.094 -0.140 0.000 1.051 25 V CA 2.196 64.557 62.300 0.103 0.000 1.036 25 V CB -1.147 30.651 31.823 -0.042 0.000 0.654 25 V HN 0.648 nan 8.190 nan 0.000 0.451 26 G N -0.313 108.370 108.800 -0.194 0.000 2.446 26 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.217 26 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.217 26 G C 1.591 176.475 174.900 -0.028 0.000 1.168 26 G CA 1.265 46.277 45.100 -0.146 0.000 0.771 26 G HN 0.500 nan 8.290 nan 0.000 0.551 27 L N -0.375 120.770 121.223 -0.129 0.000 2.043 27 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 27 L C 2.549 179.491 176.870 0.119 0.000 1.075 27 L CA 1.884 56.672 54.840 -0.085 0.000 0.752 27 L CB -0.530 41.332 42.059 -0.328 0.000 0.891 27 L HN 0.165 nan 8.230 nan 0.000 0.432 28 F N -0.734 119.305 119.950 0.148 0.000 2.202 28 F HA -0.187 4.340 4.527 0.000 0.000 0.301 28 F C 2.232 178.267 175.800 0.391 0.000 1.082 28 F CA 1.446 59.573 58.000 0.211 0.000 1.313 28 F CB -1.066 38.023 39.000 0.148 0.000 1.024 28 F HN 0.086 nan 8.300 nan 0.000 0.495 29 F N -1.917 118.204 119.950 0.286 0.000 2.163 29 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 29 F C 2.556 178.475 175.800 0.199 0.000 1.094 29 F CA 0.617 58.749 58.000 0.220 0.000 1.290 29 F CB -0.629 38.465 39.000 0.156 0.000 1.017 29 F HN 0.009 nan 8.300 nan 0.000 0.483 30 Y N 1.180 121.645 120.300 0.276 0.000 2.049 30 Y HA -0.184 4.366 4.550 -0.000 0.000 0.277 30 Y C 2.426 178.471 175.900 0.241 0.000 1.143 30 Y CA 1.483 59.668 58.100 0.141 0.000 1.115 30 Y CB -1.250 37.246 38.460 0.059 0.000 0.975 30 Y HN -0.011 nan 8.280 nan 0.000 0.487 31 G N -0.012 108.855 108.800 0.112 0.000 2.697 31 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.223 31 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.223 31 G C 1.510 176.403 174.900 -0.012 0.000 1.083 31 G CA 1.065 46.187 45.100 0.036 0.000 0.722 31 G HN 0.757 nan 8.290 nan 0.000 0.604 32 A N -1.221 121.643 122.820 0.072 0.000 2.195 32 A HA 0.451 4.771 4.320 -0.000 0.000 0.210 32 A C 1.826 179.356 177.584 -0.089 0.000 1.165 32 A CA 0.355 52.404 52.037 0.020 0.000 0.806 32 A CB -0.031 18.993 19.000 0.039 0.000 0.847 32 A HN 0.442 nan 8.150 nan 0.000 0.482 33 Y N -1.443 118.694 120.300 -0.272 0.000 2.389 33 Y HA 0.232 4.782 4.550 -0.000 0.000 0.292 33 Y C 2.521 178.271 175.900 -0.250 0.000 1.117 33 Y CA 0.841 58.795 58.100 -0.242 0.000 1.195 33 Y CB 0.321 38.648 38.460 -0.221 0.000 1.076 33 Y HN 0.321 nan 8.280 nan 0.000 0.548 34 A N -0.067 122.604 122.820 -0.248 0.000 2.167 34 A HA 0.321 4.641 4.320 -0.000 0.000 0.208 34 A C 1.563 179.097 177.584 -0.085 0.000 1.198 34 A CA 0.464 52.419 52.037 -0.137 0.000 0.863 34 A CB -0.854 18.090 19.000 -0.093 0.000 0.904 34 A HN 0.258 nan 8.150 nan 0.000 0.484 35 G N -0.387 108.340 108.800 -0.122 0.000 2.818 35 G HA2 0.162 4.122 3.960 -0.000 0.000 0.235 35 G HA3 0.162 4.122 3.960 -0.000 0.000 0.235 35 G C 0.963 175.852 174.900 -0.019 0.000 1.244 35 G CA -0.014 45.070 45.100 -0.026 0.000 0.853 35 G HN 0.301 nan 8.290 nan 0.000 0.596 36 L N 1.216 122.443 121.223 0.006 0.000 2.021 36 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 36 L C 2.466 179.323 176.870 -0.022 0.000 1.074 36 L CA 1.483 56.322 54.840 -0.001 0.000 0.760 36 L CB -0.420 41.644 42.059 0.009 0.000 0.889 36 L HN 0.635 nan 8.230 nan 0.000 0.433 37 G N -1.608 107.175 108.800 -0.028 0.000 3.008 37 G HA2 0.162 4.122 3.960 -0.000 0.000 0.272 37 G HA3 0.162 4.122 3.960 -0.000 0.000 0.272 37 G C 0.722 175.568 174.900 -0.089 0.000 0.764 37 G CA 0.648 45.718 45.100 -0.050 0.000 2.029 37 G HN 0.351 nan 8.290 nan 0.000 0.587 38 S N 0.212 115.856 115.700 -0.094 0.000 2.931 38 S HA 0.184 4.654 4.470 -0.000 0.000 0.251 38 S C 1.442 175.967 174.600 -0.126 0.000 1.078 38 S CA 1.470 59.588 58.200 -0.137 0.000 0.835 38 S CB 0.255 63.389 63.200 -0.110 0.000 0.798 38 S HN 1.621 nan 8.310 nan 0.000 0.495 39 S N -0.142 115.509 115.700 -0.082 0.000 2.779 39 S HA 0.003 4.473 4.470 -0.000 0.000 0.263 39 S C -0.406 174.167 174.600 -0.046 0.000 1.446 39 S CA 0.158 58.319 58.200 -0.065 0.000 0.837 39 S CB -2.667 60.486 63.200 -0.078 0.000 1.112 39 S HN 0.523 nan 8.310 nan 0.000 0.772 40 L N 0.000 121.201 121.223 -0.037 0.000 2.949 40 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 40 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 40 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 40 L HN 0.000 nan 8.230 nan 0.000 0.502