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 3iit_1_B DATA FIRST_RESID 85 DATA SEQUENCE TRKLcSLDNG DcDQFcHEEQ NSVVcScARG YTLADNGKAc IPTGPYPCGK DATA SEQUENCE QTLE 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 85 T HA 0.000 nan 4.350 nan 0.000 0.228 85 T C 0.000 174.699 174.700 -0.002 0.000 1.109 85 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 85 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 86 R N -0.059 120.439 120.500 -0.002 0.000 2.421 86 R HA 0.752 5.092 4.340 -0.000 0.000 0.305 86 R C 0.158 176.456 176.300 -0.003 0.000 1.039 86 R CA 0.297 56.395 56.100 -0.003 0.000 1.003 86 R CB -1.192 29.106 30.300 -0.004 0.000 0.959 86 R HN 1.447 nan 8.270 nan 0.000 0.427 87 K N 1.847 122.245 120.400 -0.002 0.000 2.400 87 K HA 0.861 5.181 4.320 -0.000 0.000 0.246 87 K C 0.883 177.481 176.600 -0.002 0.000 0.995 87 K CA -0.016 56.270 56.287 -0.002 0.000 0.840 87 K CB 0.689 33.189 32.500 0.000 0.000 1.293 87 K HN 1.084 nan 8.250 nan 0.000 0.445 88 L N -1.194 120.028 121.223 -0.002 0.000 6.223 88 L HA -0.418 3.922 4.340 -0.000 0.000 0.053 88 L C 2.017 178.882 176.870 -0.008 0.000 2.244 88 L CA 1.345 56.184 54.840 -0.001 0.000 1.647 88 L CB -1.814 40.247 42.059 0.003 0.000 2.769 88 L HN 0.898 nan 8.230 nan 0.000 1.016 89 c N -0.229 118.365 118.600 -0.011 0.000 2.422 89 c HA -0.070 4.500 4.570 -0.000 0.000 0.286 89 c C 2.581 176.659 174.090 -0.020 0.000 1.412 89 c CA 1.173 57.488 56.329 -0.023 0.000 1.786 89 c CB -0.952 41.536 42.510 -0.036 0.000 1.835 89 c HN 0.594 nan 8.230 nan 0.000 0.533 90 S N -0.123 115.569 115.700 -0.012 0.000 2.562 90 S HA 0.115 4.585 4.470 -0.000 0.000 0.221 90 S C 0.304 174.899 174.600 -0.010 0.000 0.975 90 S CA 0.180 58.374 58.200 -0.011 0.000 0.918 90 S CB -0.116 63.080 63.200 -0.007 0.000 0.772 90 S HN 0.473 nan 8.310 nan 0.000 0.531 91 L N 2.716 123.933 121.223 -0.010 0.000 2.283 91 L HA 0.417 4.757 4.340 -0.000 0.000 0.281 91 L C -0.373 176.490 176.870 -0.012 0.000 1.033 91 L CA -0.048 54.787 54.840 -0.009 0.000 0.848 91 L CB 0.095 42.150 42.059 -0.007 0.000 1.226 91 L HN -0.044 nan 8.230 nan 0.000 0.429 92 D N 3.617 124.010 120.400 -0.012 0.000 2.686 92 D HA -0.298 4.342 4.640 -0.000 0.000 0.235 92 D C 0.768 177.056 176.300 -0.020 0.000 1.160 92 D CA 1.415 55.406 54.000 -0.015 0.000 0.645 92 D CB -0.902 39.890 40.800 -0.013 0.000 1.039 92 D HN 0.918 nan 8.370 nan 0.000 0.423 93 N N -0.927 117.760 118.700 -0.023 0.000 2.708 93 N HA -0.231 4.509 4.740 -0.000 0.000 0.251 93 N C 0.971 176.460 175.510 -0.036 0.000 1.123 93 N CA 2.400 55.431 53.050 -0.032 0.000 0.739 93 N CB -1.212 37.254 38.487 -0.034 0.000 1.113 93 N HN 1.150 nan 8.380 nan 0.000 0.561 94 G N -0.432 108.352 108.800 -0.026 0.000 2.168 94 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 94 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 94 G C 0.450 175.338 174.900 -0.019 0.000 0.997 94 G CA 0.955 46.042 45.100 -0.021 0.000 0.708 94 G HN 0.930 nan 8.290 nan 0.000 0.520 95 D N -2.712 117.675 120.400 -0.022 0.000 3.028 95 D HA -0.202 4.438 4.640 -0.000 0.000 0.207 95 D C 0.887 177.169 176.300 -0.030 0.000 1.100 95 D CA 1.325 55.312 54.000 -0.022 0.000 0.995 95 D CB -1.732 39.059 40.800 -0.015 0.000 1.108 95 D HN 0.890 nan 8.370 nan 0.000 0.421 96 c N 0.370 118.946 118.600 -0.039 0.000 2.605 96 c HA 0.201 4.771 4.570 -0.000 0.000 0.404 96 c C 1.942 175.988 174.090 -0.074 0.000 1.284 96 c CA -0.698 55.598 56.329 -0.054 0.000 2.199 96 c CB 0.872 43.343 42.510 -0.065 0.000 2.647 96 c HN 0.226 nan 8.230 nan 0.000 0.604 97 D N -0.097 120.246 120.400 -0.096 0.000 2.144 97 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 97 D C 1.589 177.782 176.300 -0.179 0.000 0.978 97 D CA 1.580 55.504 54.000 -0.127 0.000 0.833 97 D CB 0.301 41.013 40.800 -0.147 0.000 0.961 97 D HN 0.722 nan 8.370 nan 0.000 0.470 98 Q N -1.550 118.110 119.800 -0.234 0.000 2.964 98 Q HA 0.234 4.574 4.340 -0.000 0.000 0.209 98 Q C -0.448 175.449 176.000 -0.172 0.000 1.114 98 Q CA -0.701 54.901 55.803 -0.334 0.000 0.368 98 Q CB 0.304 28.614 28.738 -0.713 0.000 5.277 98 Q HN -0.038 nan 8.270 nan 0.000 0.295 99 F N 1.136 121.022 119.950 -0.107 0.000 2.484 99 F HA 0.262 4.789 4.527 0.000 0.000 0.360 99 F C 0.183 175.737 175.800 -0.410 0.000 1.101 99 F CA -1.276 56.617 58.000 -0.179 0.000 1.251 99 F CB 0.447 39.448 39.000 0.002 0.000 1.132 99 F HN 0.231 nan 8.300 nan 0.000 0.570 100 c N 4.479 122.859 118.600 -0.366 0.000 2.441 100 c HA 0.758 5.328 4.570 -0.000 0.000 0.318 100 c C -0.849 172.815 174.090 -0.710 0.000 1.222 100 c CA -0.414 55.627 56.329 -0.481 0.000 1.474 100 c CB -0.305 42.098 42.510 -0.179 0.000 2.125 100 c HN 0.907 nan 8.230 nan 0.000 0.479 101 H N 1.752 120.850 119.070 0.047 0.000 2.690 101 H HA 0.589 5.145 4.556 -0.000 0.000 0.368 101 H C -1.026 174.313 175.328 0.018 0.000 1.150 101 H CA -0.635 55.428 56.048 0.025 0.000 1.174 101 H CB 0.938 30.714 29.762 0.023 0.000 1.684 101 H HN 0.574 nan 8.280 nan 0.000 0.538 102 E N 1.316 121.582 120.200 0.110 0.000 2.133 102 E HA 0.230 4.580 4.350 -0.000 0.000 0.274 102 E C -0.800 175.839 176.600 0.065 0.000 0.930 102 E CA -0.593 55.847 56.400 0.065 0.000 0.770 102 E CB 1.978 31.698 29.700 0.035 0.000 1.104 102 E HN 0.552 nan 8.360 nan 0.000 0.403 103 E N 3.146 123.380 120.200 0.056 0.000 2.234 103 E HA 0.329 4.679 4.350 -0.000 0.000 0.266 103 E C 0.259 176.876 176.600 0.028 0.000 0.877 103 E CA 0.097 56.522 56.400 0.041 0.000 0.758 103 E CB 1.029 30.755 29.700 0.043 0.000 1.170 103 E HN 0.627 nan 8.360 nan 0.000 0.415 104 Q N 2.930 122.742 119.800 0.020 0.000 1.922 104 Q HA -0.361 3.979 4.340 -0.000 0.000 0.422 104 Q C 0.148 176.158 176.000 0.017 0.000 0.813 104 Q CA 2.374 58.186 55.803 0.015 0.000 0.816 104 Q CB -1.627 27.119 28.738 0.013 0.000 3.720 104 Q HN 0.765 nan 8.270 nan 0.000 0.796 105 N N 0.679 119.388 118.700 0.014 0.000 2.546 105 N HA 0.446 5.186 4.740 -0.000 0.000 0.286 105 N C -0.872 174.647 175.510 0.015 0.000 1.259 105 N CA 0.984 54.042 53.050 0.013 0.000 0.939 105 N CB 0.411 38.904 38.487 0.010 0.000 1.243 105 N HN 1.091 nan 8.380 nan 0.000 0.511 106 S N -2.016 113.696 115.700 0.021 0.000 2.579 106 S HA 0.473 4.943 4.470 -0.000 0.000 0.272 106 S C -0.689 173.931 174.600 0.032 0.000 1.141 106 S CA -0.795 57.419 58.200 0.022 0.000 0.843 106 S CB 1.084 64.296 63.200 0.021 0.000 1.122 106 S HN -0.155 nan 8.310 nan 0.000 0.468 107 V N 2.023 121.955 119.914 0.029 0.000 2.572 107 V HA 0.359 4.479 4.120 -0.000 0.000 0.291 107 V C -0.354 175.776 176.094 0.061 0.000 1.039 107 V CA -0.126 62.195 62.300 0.035 0.000 1.055 107 V CB 1.018 32.850 31.823 0.017 0.000 0.969 107 V HN 0.733 nan 8.190 nan 0.000 0.482 108 V N 5.103 125.085 119.914 0.114 0.000 2.444 108 V HA 0.341 4.461 4.120 -0.000 0.000 0.294 108 V C -0.016 176.237 176.094 0.265 0.000 1.022 108 V CA -0.567 61.839 62.300 0.177 0.000 0.850 108 V CB 1.554 33.494 31.823 0.196 0.000 0.992 108 V HN 0.990 nan 8.190 nan 0.000 0.426 109 c N 4.030 122.727 118.600 0.161 0.000 2.398 109 c HA 0.891 5.461 4.570 -0.000 0.000 0.364 109 c C 0.778 175.012 174.090 0.240 0.000 1.219 109 c CA -0.277 56.129 56.329 0.129 0.000 2.312 109 c CB 0.915 43.447 42.510 0.037 0.000 2.428 109 c HN 1.048 nan 8.230 nan 0.000 0.564 110 S N 0.271 116.141 115.700 0.283 0.000 2.688 110 S HA 0.805 5.275 4.470 -0.000 0.000 0.275 110 S C -1.250 173.347 174.600 -0.005 0.000 1.175 110 S CA -0.663 57.683 58.200 0.243 0.000 0.818 110 S CB 0.782 64.228 63.200 0.411 0.000 1.157 110 S HN 0.807 nan 8.310 nan 0.000 0.482 111 c N 0.957 119.520 118.600 -0.061 0.000 2.802 111 c HA 0.948 5.518 4.570 -0.000 0.000 0.307 111 c C 0.987 174.938 174.090 -0.231 0.000 1.222 111 c CA -0.439 55.669 56.329 -0.369 0.000 1.580 111 c CB 1.033 43.450 42.510 -0.155 0.000 2.119 111 c HN 1.245 nan 8.230 nan 0.000 0.479 112 A N 1.617 124.196 122.820 -0.402 0.000 2.429 112 A HA 0.389 4.709 4.320 -0.000 0.000 0.242 112 A C 0.348 178.070 177.584 0.229 0.000 1.088 112 A CA 0.074 52.158 52.037 0.079 0.000 0.784 112 A CB 0.138 19.170 19.000 0.052 0.000 1.038 112 A HN 0.897 nan 8.150 nan 0.000 0.501 113 R N -0.058 120.577 120.500 0.225 0.000 2.623 113 R HA 0.360 4.700 4.340 -0.000 0.000 0.271 113 R C 1.224 177.624 176.300 0.166 0.000 1.043 113 R CA 0.996 57.198 56.100 0.169 0.000 1.083 113 R CB 0.020 30.393 30.300 0.122 0.000 0.974 113 R HN 1.566 nan 8.270 nan 0.000 0.436 114 G N 0.878 109.729 108.800 0.085 0.000 2.175 114 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 114 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 114 G C -0.592 174.194 174.900 -0.190 0.000 0.982 114 G CA -0.238 44.835 45.100 -0.044 0.000 0.641 114 G HN 0.533 nan 8.290 nan 0.000 0.527 115 Y N 0.668 120.963 120.300 -0.010 0.000 2.549 115 Y HA 0.687 5.237 4.550 -0.000 0.000 0.339 115 Y C 0.711 176.600 175.900 -0.018 0.000 1.053 115 Y CA -0.195 57.889 58.100 -0.026 0.000 1.105 115 Y CB 2.120 40.546 38.460 -0.058 0.000 1.258 115 Y HN 0.321 nan 8.280 nan 0.000 0.478 116 T N -0.154 114.490 114.554 0.151 0.000 2.841 116 T HA 0.522 4.872 4.350 -0.000 0.000 0.283 116 T C -0.988 173.758 174.700 0.076 0.000 1.000 116 T CA -0.861 61.291 62.100 0.086 0.000 0.977 116 T CB 1.309 70.204 68.868 0.045 0.000 0.979 116 T HN 0.481 nan 8.240 nan 0.000 0.446 117 L N 3.247 124.501 121.223 0.051 0.000 2.455 117 L HA 0.559 4.899 4.340 -0.000 0.000 0.272 117 L C 0.755 177.641 176.870 0.026 0.000 1.174 117 L CA 0.361 55.220 54.840 0.031 0.000 0.869 117 L CB -0.244 41.833 42.059 0.031 0.000 1.130 117 L HN 1.044 nan 8.230 nan 0.000 0.474 118 A N 3.536 126.367 122.820 0.019 0.000 2.296 118 A HA 0.198 4.518 4.320 -0.000 0.000 0.264 118 A C 1.008 178.599 177.584 0.012 0.000 1.097 118 A CA -0.122 51.924 52.037 0.015 0.000 0.811 118 A CB 0.038 19.044 19.000 0.010 0.000 1.072 118 A HN 0.855 nan 8.150 nan 0.000 0.495 119 D N 0.428 120.833 120.400 0.010 0.000 2.190 119 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 119 D C 1.333 177.637 176.300 0.008 0.000 0.992 119 D CA 1.942 55.947 54.000 0.008 0.000 0.854 119 D CB -0.223 40.581 40.800 0.006 0.000 0.936 119 D HN 0.723 nan 8.370 nan 0.000 0.462 120 N N -0.064 118.640 118.700 0.006 0.000 2.521 120 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 120 N C 1.363 176.877 175.510 0.007 0.000 1.146 120 N CA 1.047 54.100 53.050 0.005 0.000 0.893 120 N CB -0.333 38.154 38.487 0.001 0.000 0.975 120 N HN 0.146 nan 8.380 nan 0.000 0.451 121 G N -0.328 108.478 108.800 0.010 0.000 2.168 121 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.257 121 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.257 121 G C 0.741 175.648 174.900 0.013 0.000 0.997 121 G CA 1.006 46.116 45.100 0.016 0.000 0.708 121 G HN 0.548 nan 8.290 nan 0.000 0.520 122 K N -0.789 119.611 120.400 0.001 0.000 2.494 122 K HA 0.558 4.878 4.320 -0.000 0.000 0.201 122 K C 1.467 178.050 176.600 -0.030 0.000 1.338 122 K CA 0.367 56.647 56.287 -0.012 0.000 0.935 122 K CB 0.443 32.935 32.500 -0.013 0.000 1.514 122 K HN 0.526 nan 8.250 nan 0.000 0.490 123 A N 1.136 123.943 122.820 -0.023 0.000 2.332 123 A HA 0.348 4.668 4.320 -0.000 0.000 0.258 123 A C -0.273 177.293 177.584 -0.029 0.000 1.087 123 A CA -0.186 51.832 52.037 -0.031 0.000 0.802 123 A CB 0.243 19.235 19.000 -0.014 0.000 1.042 123 A HN 0.410 nan 8.150 nan 0.000 0.489 124 c N 2.356 120.929 118.600 -0.045 0.000 2.322 124 c HA 0.579 5.149 4.570 -0.000 0.000 0.324 124 c C -0.245 173.933 174.090 0.147 0.000 1.284 124 c CA -0.594 55.730 56.329 -0.009 0.000 1.606 124 c CB -0.156 42.214 42.510 -0.233 0.000 2.251 124 c HN 0.576 nan 8.230 nan 0.000 0.502 125 I N 4.818 125.503 120.570 0.192 0.000 2.378 125 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 125 I C -2.366 173.813 176.117 0.103 0.000 0.992 125 I CA -2.766 58.623 61.300 0.148 0.000 1.154 125 I CB 1.349 39.381 38.000 0.053 0.000 1.315 125 I HN 0.266 nan 8.210 nan 0.000 0.448 126 P HA 0.134 nan 4.420 nan 0.000 0.271 126 P C 0.833 178.002 177.300 -0.217 0.000 1.220 126 P CA -0.020 62.831 63.100 -0.414 0.000 0.768 126 P CB 0.417 31.880 31.700 -0.395 0.000 0.848 127 T N -0.120 114.307 114.554 -0.212 0.000 3.107 127 T HA 0.430 4.780 4.350 -0.000 0.000 0.249 127 T C 0.744 175.382 174.700 -0.102 0.000 1.096 127 T CA 0.042 62.075 62.100 -0.112 0.000 1.012 127 T CB -0.344 68.483 68.868 -0.068 0.000 0.977 127 T HN 0.507 nan 8.240 nan 0.000 0.527 128 G N 1.130 109.849 108.800 -0.136 0.000 2.606 128 G HA2 0.591 4.551 3.960 -0.000 0.000 0.300 128 G HA3 0.591 4.551 3.960 -0.000 0.000 0.300 128 G C -3.222 171.600 174.900 -0.130 0.000 1.360 128 G CA -1.257 43.783 45.100 -0.100 0.000 0.783 128 G HN 0.064 nan 8.290 nan 0.000 0.484 129 P HA 0.400 nan 4.420 nan 0.000 0.274 129 P C -1.023 176.221 177.300 -0.093 0.000 1.231 129 P CA 0.060 63.042 63.100 -0.196 0.000 0.790 129 P CB 0.032 31.663 31.700 -0.115 0.000 0.951 130 Y N -1.404 118.862 120.300 -0.056 0.000 3.027 130 Y HA -0.176 4.375 4.550 0.000 0.000 0.195 130 Y C -1.327 174.532 175.900 -0.067 0.000 1.381 130 Y CA -0.504 57.569 58.100 -0.046 0.000 1.015 130 Y CB -2.672 35.772 38.460 -0.026 0.000 1.329 130 Y HN 0.383 nan 8.280 nan 0.000 0.462 131 P HA 0.207 nan 4.420 nan 0.000 0.269 131 P C 0.510 177.826 177.300 0.028 0.000 1.215 131 P CA -0.069 62.937 63.100 -0.156 0.000 0.780 131 P CB 0.739 32.170 31.700 -0.448 0.000 0.898 132 C N -0.726 118.637 119.300 0.105 0.000 2.689 132 C HA 0.590 5.050 4.460 -0.000 0.000 0.409 132 C C 1.631 176.745 174.990 0.208 0.000 1.293 132 C CA 0.497 59.613 59.018 0.164 0.000 2.136 132 C CB -0.831 27.015 27.740 0.176 0.000 2.719 132 C HN 1.010 nan 8.230 nan 0.000 0.644 133 G N 1.473 110.356 108.800 0.139 0.000 2.162 133 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.260 133 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.260 133 G C -0.170 174.792 174.900 0.104 0.000 0.976 133 G CA 0.436 45.603 45.100 0.111 0.000 0.655 133 G HN 0.843 nan 8.290 nan 0.000 0.533 134 K N 0.920 121.389 120.400 0.114 0.000 2.235 134 K HA 0.425 4.745 4.320 -0.000 0.000 0.266 134 K C 0.694 177.341 176.600 0.078 0.000 0.980 134 K CA -0.491 55.850 56.287 0.090 0.000 0.849 134 K CB 1.328 33.879 32.500 0.085 0.000 1.098 134 K HN 0.524 nan 8.250 nan 0.000 0.445 135 Q N 0.868 120.704 119.800 0.060 0.000 2.392 135 Q HA 0.064 4.404 4.340 -0.000 0.000 0.262 135 Q C 0.169 176.210 176.000 0.067 0.000 1.003 135 Q CA 0.298 56.135 55.803 0.057 0.000 0.888 135 Q CB 0.443 29.206 28.738 0.040 0.000 1.260 135 Q HN 0.588 nan 8.270 nan 0.000 0.435 136 T N -0.766 113.838 114.554 0.083 0.000 2.856 136 T HA 0.429 4.779 4.350 -0.000 0.000 0.292 136 T C 0.495 175.241 174.700 0.075 0.000 0.980 136 T CA -0.628 61.541 62.100 0.115 0.000 1.091 136 T CB 0.468 69.444 68.868 0.180 0.000 0.936 136 T HN 0.525 nan 8.240 nan 0.000 0.503 137 L N 0.204 121.463 121.223 0.059 0.000 2.858 137 L HA 0.573 4.913 4.340 -0.000 0.000 0.251 137 L C 1.180 178.072 176.870 0.037 0.000 1.149 137 L CA -0.083 54.777 54.840 0.034 0.000 0.955 137 L CB -0.423 41.643 42.059 0.011 0.000 1.289 137 L HN 0.957 nan 8.230 nan 0.000 0.542 138 E N 0.000 120.239 120.200 0.064 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.444 56.400 0.074 0.000 0.976 138 E CB 0.000 29.716 29.700 0.027 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440