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 5007 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 5007 R HA 0.000 nan 4.340 nan 0.000 0.208 5007 R C 0.000 176.275 176.300 -0.041 0.000 0.893 5007 R CA 0.000 56.085 56.100 -0.024 0.000 0.921 5007 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 5008 I N 5.986 126.521 120.570 -0.059 0.000 2.828 5008 I HA 0.010 4.180 4.170 0.001 0.000 0.292 5008 I C -1.788 174.255 176.117 -0.124 0.000 1.206 5008 I CA -0.797 60.444 61.300 -0.099 0.000 1.420 5008 I CB 0.210 38.150 38.000 -0.101 0.000 1.368 5008 I HN 0.231 nan 8.210 nan 0.000 0.556 5009 P HA -0.076 nan 4.420 nan 0.000 0.261 5009 P C 0.844 178.025 177.300 -0.198 0.000 1.165 5009 P CA -0.069 62.904 63.100 -0.211 0.000 0.759 5009 P CB 0.478 31.889 31.700 -0.482 0.000 0.772 5010 L N 2.183 123.388 121.223 -0.030 0.000 2.046 5010 L HA -0.108 4.233 4.340 0.001 0.000 0.208 5010 L C 2.504 179.408 176.870 0.056 0.000 1.077 5010 L CA 1.844 56.693 54.840 0.016 0.000 0.747 5010 L CB -2.824 39.278 42.059 0.072 0.000 0.896 5010 L HN 0.547 nan 8.230 nan 0.000 0.432 5011 W N 1.723 123.021 121.300 -0.002 0.000 2.335 5011 W HA -0.117 4.543 4.660 0.001 0.000 0.311 5011 W C 2.292 178.808 176.519 -0.004 0.000 1.213 5011 W CA 0.727 58.070 57.345 -0.003 0.000 1.274 5011 W CB -1.091 28.367 29.460 -0.003 0.000 1.148 5011 W HN -0.057 nan 8.180 nan 0.000 0.498 5012 I N 1.008 121.055 120.570 -0.871 0.000 2.399 5012 I HA -0.293 3.878 4.170 0.001 0.000 0.254 5012 I C 2.513 178.468 176.117 -0.269 0.000 1.146 5012 I CA 1.720 62.591 61.300 -0.715 0.000 1.412 5012 I CB -0.578 36.899 38.000 -0.872 0.000 1.076 5012 I HN 0.176 nan 8.210 nan 0.000 0.432 5013 V N 0.149 119.955 119.914 -0.180 0.000 2.649 5013 V HA -0.078 4.043 4.120 0.001 0.000 0.248 5013 V C 2.438 178.513 176.094 -0.032 0.000 1.054 5013 V CA 1.584 63.829 62.300 -0.091 0.000 1.073 5013 V CB 0.065 31.846 31.823 -0.070 0.000 0.699 5013 V HN 0.365 nan 8.190 nan 0.000 0.463 5014 A N 0.754 123.578 122.820 0.007 0.000 1.858 5014 A HA -0.204 4.116 4.320 0.001 0.000 0.216 5014 A C 2.531 180.143 177.584 0.047 0.000 1.190 5014 A CA 2.865 54.928 52.037 0.043 0.000 0.617 5014 A CB -1.430 17.622 19.000 0.086 0.000 0.827 5014 A HN 0.742 nan 8.150 nan 0.000 0.443 5015 T N -2.738 111.862 114.554 0.078 0.000 2.746 5015 T HA -0.132 4.218 4.350 0.001 0.000 0.267 5015 T C 1.725 176.444 174.700 0.032 0.000 1.039 5015 T CA 1.732 63.877 62.100 0.076 0.000 1.142 5015 T CB -0.831 68.119 68.868 0.136 0.000 0.866 5015 T HN 0.207 nan 8.240 nan 0.000 0.444 5016 V N 1.353 121.271 119.914 0.006 0.000 2.548 5016 V HA 0.175 4.295 4.120 0.001 0.000 0.249 5016 V C 2.949 179.037 176.094 -0.011 0.000 1.055 5016 V CA 1.531 63.824 62.300 -0.011 0.000 1.065 5016 V CB -1.076 30.727 31.823 -0.033 0.000 0.681 5016 V HN 0.712 nan 8.190 nan 0.000 0.462 5017 A N -0.236 122.580 122.820 -0.006 0.000 1.929 5017 A HA 0.062 4.383 4.320 0.001 0.000 0.216 5017 A C 2.301 179.887 177.584 0.003 0.000 1.176 5017 A CA 1.577 53.612 52.037 -0.004 0.000 0.628 5017 A CB -1.123 17.877 19.000 -0.000 0.000 0.816 5017 A HN 0.566 nan 8.150 nan 0.000 0.444 5018 G N -0.624 108.182 108.800 0.010 0.000 2.414 5018 G HA2 -0.228 3.732 3.960 0.001 0.000 0.215 5018 G HA3 -0.228 3.732 3.960 0.001 0.000 0.215 5018 G C 1.642 176.542 174.900 0.001 0.000 1.188 5018 G CA 1.127 46.234 45.100 0.011 0.000 0.783 5018 G HN 0.402 nan 8.290 nan 0.000 0.537 5019 M N 0.840 120.440 119.600 -0.001 0.000 2.143 5019 M HA -0.100 4.380 4.480 0.001 0.000 0.258 5019 M C 2.744 179.029 176.300 -0.026 0.000 1.071 5019 M CA 1.543 56.835 55.300 -0.012 0.000 1.088 5019 M CB -0.426 32.168 32.600 -0.010 0.000 1.360 5019 M HN 0.334 nan 8.290 nan 0.000 0.404 5020 G N -0.887 107.900 108.800 -0.022 0.000 2.421 5020 G HA2 -0.204 3.757 3.960 0.001 0.000 0.216 5020 G HA3 -0.204 3.757 3.960 0.001 0.000 0.216 5020 G C 1.453 176.335 174.900 -0.030 0.000 1.171 5020 G CA 0.869 45.950 45.100 -0.031 0.000 0.775 5020 G HN 0.361 nan 8.290 nan 0.000 0.543 5021 V N 0.536 120.444 119.914 -0.010 0.000 2.343 5021 V HA -0.100 4.020 4.120 0.001 0.000 0.247 5021 V C 2.752 178.835 176.094 -0.018 0.000 1.051 5021 V CA 1.588 63.891 62.300 0.006 0.000 1.036 5021 V CB -0.200 31.632 31.823 0.015 0.000 0.654 5021 V HN 0.327 nan 8.190 nan 0.000 0.451 5022 I N -1.096 119.454 120.570 -0.033 0.000 2.676 5022 I HA -0.086 4.085 4.170 0.001 0.000 0.259 5022 I C 2.155 178.224 176.117 -0.080 0.000 1.194 5022 I CA 1.138 62.405 61.300 -0.055 0.000 1.473 5022 I CB -0.125 37.852 38.000 -0.038 0.000 1.096 5022 I HN 0.173 nan 8.210 nan 0.000 0.443 5023 V N -0.219 119.646 119.914 -0.081 0.000 2.426 5023 V HA -0.052 4.069 4.120 0.001 0.000 0.242 5023 V C 2.157 178.149 176.094 -0.169 0.000 1.036 5023 V CA 1.163 63.400 62.300 -0.104 0.000 1.044 5023 V CB 0.215 31.985 31.823 -0.087 0.000 0.688 5023 V HN 0.309 nan 8.190 nan 0.000 0.462 5024 I N -0.726 119.733 120.570 -0.185 0.000 2.179 5024 I HA -0.175 3.995 4.170 0.001 0.000 0.242 5024 I C 2.345 178.146 176.117 -0.526 0.000 1.088 5024 I CA 1.665 62.748 61.300 -0.363 0.000 1.357 5024 I CB 0.039 37.920 38.000 -0.199 0.000 1.051 5024 I HN 0.166 nan 8.210 nan 0.000 0.409 5025 V N 0.801 120.651 119.914 -0.107 0.000 2.343 5025 V HA -0.241 3.879 4.120 0.001 0.000 0.247 5025 V C 2.440 178.450 176.094 -0.140 0.000 1.051 5025 V CA 2.195 64.556 62.300 0.103 0.000 1.036 5025 V CB -1.146 30.652 31.823 -0.042 0.000 0.654 5025 V HN 0.647 nan 8.190 nan 0.000 0.451 5026 G N -0.311 108.372 108.800 -0.194 0.000 2.446 5026 G HA2 -0.315 3.646 3.960 0.001 0.000 0.217 5026 G HA3 -0.315 3.646 3.960 0.001 0.000 0.217 5026 G C 1.591 176.475 174.900 -0.028 0.000 1.168 5026 G CA 1.265 46.278 45.100 -0.146 0.000 0.771 5026 G HN 0.500 nan 8.290 nan 0.000 0.551 5027 L N -0.376 120.769 121.223 -0.130 0.000 2.043 5027 L HA -0.060 4.280 4.340 0.001 0.000 0.212 5027 L C 2.549 179.490 176.870 0.119 0.000 1.075 5027 L CA 1.884 56.672 54.840 -0.085 0.000 0.752 5027 L CB -0.529 41.333 42.059 -0.328 0.000 0.891 5027 L HN 0.165 nan 8.230 nan 0.000 0.432 5028 F N -0.736 119.303 119.950 0.148 0.000 2.202 5028 F HA -0.186 4.341 4.527 0.001 0.000 0.301 5028 F C 2.231 178.266 175.800 0.391 0.000 1.082 5028 F CA 1.443 59.570 58.000 0.211 0.000 1.313 5028 F CB -1.064 38.025 39.000 0.148 0.000 1.024 5028 F HN 0.086 nan 8.300 nan 0.000 0.495 5029 F N -1.919 118.203 119.950 0.286 0.000 2.163 5029 F HA -0.224 4.304 4.527 0.000 0.000 0.297 5029 F C 2.555 178.475 175.800 0.199 0.000 1.094 5029 F CA 0.615 58.747 58.000 0.220 0.000 1.290 5029 F CB -0.628 38.466 39.000 0.156 0.000 1.017 5029 F HN 0.009 nan 8.300 nan 0.000 0.483 5030 Y N 1.179 121.645 120.300 0.276 0.000 2.049 5030 Y HA -0.183 4.368 4.550 0.001 0.000 0.277 5030 Y C 2.426 178.471 175.900 0.241 0.000 1.143 5030 Y CA 1.483 59.667 58.100 0.141 0.000 1.115 5030 Y CB -1.250 37.246 38.460 0.059 0.000 0.975 5030 Y HN -0.012 nan 8.280 nan 0.000 0.487 5031 G N -0.011 108.856 108.800 0.112 0.000 2.697 5031 G HA2 -0.316 3.645 3.960 0.001 0.000 0.223 5031 G HA3 -0.316 3.645 3.960 0.001 0.000 0.223 5031 G C 1.510 176.402 174.900 -0.012 0.000 1.083 5031 G CA 1.064 46.185 45.100 0.036 0.000 0.722 5031 G HN 0.757 nan 8.290 nan 0.000 0.604 5032 A N -1.221 121.643 122.820 0.072 0.000 2.195 5032 A HA 0.451 4.772 4.320 0.001 0.000 0.210 5032 A C 1.825 179.356 177.584 -0.089 0.000 1.165 5032 A CA 0.355 52.403 52.037 0.020 0.000 0.806 5032 A CB -0.031 18.993 19.000 0.039 0.000 0.847 5032 A HN 0.442 nan 8.150 nan 0.000 0.482 5033 Y N -1.444 118.693 120.300 -0.272 0.000 2.389 5033 Y HA 0.232 4.783 4.550 0.000 0.000 0.292 5033 Y C 2.521 178.271 175.900 -0.250 0.000 1.117 5033 Y CA 0.840 58.795 58.100 -0.242 0.000 1.195 5033 Y CB 0.321 38.648 38.460 -0.221 0.000 1.076 5033 Y HN 0.321 nan 8.280 nan 0.000 0.548 5034 A N -0.065 122.606 122.820 -0.248 0.000 2.167 5034 A HA 0.321 4.641 4.320 0.001 0.000 0.208 5034 A C 1.564 179.097 177.584 -0.085 0.000 1.198 5034 A CA 0.465 52.420 52.037 -0.137 0.000 0.863 5034 A CB -0.855 18.089 19.000 -0.093 0.000 0.904 5034 A HN 0.258 nan 8.150 nan 0.000 0.484 5035 G N -0.387 108.340 108.800 -0.122 0.000 2.818 5035 G HA2 0.162 4.122 3.960 0.001 0.000 0.235 5035 G HA3 0.162 4.122 3.960 0.001 0.000 0.235 5035 G C 0.963 175.852 174.900 -0.019 0.000 1.244 5035 G CA -0.014 45.071 45.100 -0.026 0.000 0.853 5035 G HN 0.301 nan 8.290 nan 0.000 0.596 5036 L N 1.217 122.444 121.223 0.006 0.000 2.021 5036 L HA -0.107 4.233 4.340 0.001 0.000 0.215 5036 L C 2.466 179.323 176.870 -0.022 0.000 1.074 5036 L CA 1.483 56.323 54.840 -0.001 0.000 0.760 5036 L CB -0.421 41.644 42.059 0.009 0.000 0.889 5036 L HN 0.635 nan 8.230 nan 0.000 0.433 5037 G N -1.608 107.176 108.800 -0.028 0.000 3.008 5037 G HA2 0.162 4.122 3.960 0.001 0.000 0.272 5037 G HA3 0.162 4.122 3.960 0.001 0.000 0.272 5037 G C 0.722 175.569 174.900 -0.089 0.000 0.764 5037 G CA 0.648 45.718 45.100 -0.050 0.000 2.029 5037 G HN 0.351 nan 8.290 nan 0.000 0.587 5038 S N 0.212 115.855 115.700 -0.094 0.000 2.931 5038 S HA 0.184 4.654 4.470 0.001 0.000 0.251 5038 S C 1.443 175.967 174.600 -0.126 0.000 1.078 5038 S CA 1.470 59.588 58.200 -0.137 0.000 0.835 5038 S CB 0.255 63.389 63.200 -0.110 0.000 0.798 5038 S HN 1.621 nan 8.310 nan 0.000 0.495 5039 S N -0.143 115.508 115.700 -0.082 0.000 2.779 5039 S HA 0.003 4.473 4.470 0.001 0.000 0.263 5039 S C -0.405 174.167 174.600 -0.046 0.000 1.446 5039 S CA 0.158 58.319 58.200 -0.065 0.000 0.837 5039 S CB -2.667 60.486 63.200 -0.078 0.000 1.112 5039 S HN 0.523 nan 8.310 nan 0.000 0.772 5040 L N 0.000 121.201 121.223 -0.037 0.000 2.949 5040 L HA 0.000 4.341 4.340 0.001 0.000 0.249 5040 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 5040 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 5040 L HN 0.000 nan 8.230 nan 0.000 0.502