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 1iqm_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.606 176.600 0.010 0.000 0.988 87 K CA 0.000 56.294 56.287 0.012 0.000 0.838 87 K CB 0.000 32.506 32.500 0.010 0.000 1.064 88 L N 2.387 123.616 121.223 0.010 0.000 2.411 88 L HA -0.109 4.231 4.340 -0.000 0.000 0.718 88 L C -0.226 176.650 176.870 0.010 0.000 1.181 88 L CA 0.185 55.029 54.840 0.007 0.000 1.407 88 L CB -1.556 40.506 42.059 0.005 0.000 2.162 88 L HN 0.815 nan 8.230 nan 0.000 0.965 89 c N 0.416 119.023 118.600 0.012 0.000 2.421 89 c HA -0.073 4.497 4.570 -0.000 0.000 0.296 89 c C 2.299 176.397 174.090 0.013 0.000 1.470 89 c CA 1.205 57.545 56.329 0.019 0.000 1.779 89 c CB -1.496 41.027 42.510 0.022 0.000 1.715 89 c HN 0.886 nan 8.230 nan 0.000 0.564 90 S N -0.076 115.627 115.700 0.006 0.000 2.458 90 S HA -0.006 4.464 4.470 -0.000 0.000 0.223 90 S C 1.843 176.445 174.600 0.005 0.000 1.019 90 S CA 0.144 58.346 58.200 0.004 0.000 0.937 90 S CB -0.194 63.006 63.200 -0.000 0.000 0.788 90 S HN 0.563 nan 8.310 nan 0.000 0.511 91 L N 2.235 123.461 121.223 0.005 0.000 1.941 91 L HA -0.125 4.215 4.340 -0.000 0.000 0.224 91 L C 0.519 177.392 176.870 0.005 0.000 1.081 91 L CA 2.323 57.165 54.840 0.005 0.000 0.784 91 L CB -0.667 41.395 42.059 0.005 0.000 0.894 91 L HN 0.319 nan 8.230 nan 0.000 0.436 92 D N -1.694 118.710 120.400 0.006 0.000 3.256 92 D HA 0.115 4.755 4.640 -0.000 0.000 0.332 92 D C 0.192 176.496 176.300 0.008 0.000 1.327 92 D CA 0.077 54.080 54.000 0.005 0.000 0.735 92 D CB -0.344 40.458 40.800 0.003 0.000 1.280 92 D HN 0.413 nan 8.370 nan 0.000 0.572 93 N N 1.169 119.876 118.700 0.013 0.000 2.741 93 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 93 N C 1.036 176.560 175.510 0.023 0.000 1.112 93 N CA 1.816 54.879 53.050 0.021 0.000 0.750 93 N CB -1.034 37.464 38.487 0.018 0.000 1.119 93 N HN 0.660 nan 8.380 nan 0.000 0.561 94 G N -0.197 108.614 108.800 0.019 0.000 2.187 94 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.261 94 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.261 94 G C 0.431 175.339 174.900 0.014 0.000 1.000 94 G CA 0.990 46.102 45.100 0.019 0.000 0.718 94 G HN 0.942 nan 8.290 nan 0.000 0.519 95 D N -2.786 117.619 120.400 0.008 0.000 3.079 95 D HA -0.198 4.442 4.640 -0.000 0.000 0.214 95 D C 1.029 177.326 176.300 -0.004 0.000 1.145 95 D CA 1.315 55.316 54.000 0.001 0.000 0.958 95 D CB -1.657 39.144 40.800 0.002 0.000 1.117 95 D HN 0.823 nan 8.370 nan 0.000 0.416 96 c N -0.593 118.006 118.600 -0.002 0.000 2.553 96 c HA 0.277 4.847 4.570 -0.000 0.000 0.345 96 c C 1.949 176.015 174.090 -0.041 0.000 1.369 96 c CA -0.581 55.739 56.329 -0.015 0.000 2.447 96 c CB 0.686 43.197 42.510 0.002 0.000 2.358 96 c HN 0.251 nan 8.230 nan 0.000 0.676 97 D N -1.288 119.065 120.400 -0.079 0.000 2.277 97 D HA 0.070 4.710 4.640 -0.000 0.000 0.209 97 D C 1.373 177.570 176.300 -0.173 0.000 0.970 97 D CA 1.059 54.990 54.000 -0.115 0.000 0.874 97 D CB 0.347 41.065 40.800 -0.137 0.000 0.982 97 D HN 0.652 nan 8.370 nan 0.000 0.504 98 Q N -1.274 118.398 119.800 -0.213 0.000 2.880 98 Q HA 0.228 4.568 4.340 -0.000 0.000 0.213 98 Q C -0.525 175.416 176.000 -0.097 0.000 1.071 98 Q CA -0.698 54.922 55.803 -0.306 0.000 0.410 98 Q CB 0.503 28.810 28.738 -0.719 0.000 4.879 98 Q HN -0.083 nan 8.270 nan 0.000 0.281 99 F N 1.372 121.301 119.950 -0.034 0.000 2.572 99 F HA 0.184 4.711 4.527 0.000 0.000 0.370 99 F C 0.251 176.087 175.800 0.061 0.000 1.103 99 F CA -1.076 56.938 58.000 0.025 0.000 1.286 99 F CB 0.252 39.253 39.000 0.002 0.000 1.105 99 F HN 0.236 nan 8.300 nan 0.000 0.583 100 c N 4.309 123.117 118.600 0.347 0.000 2.431 100 c HA 0.665 5.235 4.570 -0.000 0.000 0.321 100 c C -0.859 173.443 174.090 0.354 0.000 1.202 100 c CA -0.367 56.114 56.329 0.254 0.000 1.398 100 c CB -0.276 42.314 42.510 0.132 0.000 2.047 100 c HN 0.789 nan 8.230 nan 0.000 0.465 101 H N 2.152 121.249 119.070 0.046 0.000 2.572 101 H HA 0.376 4.932 4.556 -0.000 0.000 0.359 101 H C 0.252 175.591 175.328 0.018 0.000 1.134 101 H CA -0.482 55.581 56.048 0.025 0.000 1.187 101 H CB 1.597 31.373 29.762 0.023 0.000 1.597 101 H HN 0.661 nan 8.280 nan 0.000 0.524 102 E N 1.642 121.877 120.200 0.059 0.000 2.419 102 E HA 0.045 4.395 4.350 -0.000 0.000 0.190 102 E C -0.485 176.139 176.600 0.040 0.000 1.040 102 E CA -0.126 56.297 56.400 0.037 0.000 0.900 102 E CB 0.295 29.996 29.700 0.001 0.000 1.054 102 E HN 0.649 nan 8.360 nan 0.000 0.462 103 E N 3.077 123.320 120.200 0.072 0.000 2.892 103 E HA -0.226 4.123 4.350 -0.000 0.000 0.273 103 E C 0.715 177.337 176.600 0.037 0.000 0.921 103 E CA 0.594 57.029 56.400 0.058 0.000 0.968 103 E CB 0.075 29.822 29.700 0.078 0.000 0.941 103 E HN 0.194 nan 8.360 nan 0.000 0.492 104 Q N 2.205 122.020 119.800 0.025 0.000 1.202 104 Q HA -0.368 3.972 4.340 -0.000 0.000 0.374 104 Q C 0.353 176.362 176.000 0.015 0.000 1.006 104 Q CA 1.823 57.637 55.803 0.018 0.000 0.589 104 Q CB -1.210 27.539 28.738 0.018 0.000 4.807 104 Q HN 0.854 nan 8.270 nan 0.000 0.528 105 N N 0.822 119.530 118.700 0.013 0.000 2.376 105 N HA -0.016 4.724 4.740 -0.000 0.000 0.177 105 N C 0.946 176.464 175.510 0.014 0.000 1.024 105 N CA 1.117 54.174 53.050 0.011 0.000 0.893 105 N CB 0.005 38.497 38.487 0.009 0.000 0.980 105 N HN 0.650 nan 8.380 nan 0.000 0.439 106 S N 0.234 115.944 115.700 0.018 0.000 2.666 106 S HA 0.530 5.000 4.470 -0.000 0.000 0.279 106 S C 0.309 174.926 174.600 0.029 0.000 1.149 106 S CA -0.820 57.392 58.200 0.020 0.000 1.020 106 S CB 1.090 64.301 63.200 0.019 0.000 1.127 106 S HN -0.079 nan 8.310 nan 0.000 0.537 107 V N 0.224 120.157 119.914 0.031 0.000 2.837 107 V HA 0.620 4.740 4.120 -0.000 0.000 0.310 107 V C -0.737 175.387 176.094 0.050 0.000 1.059 107 V CA -0.522 61.803 62.300 0.043 0.000 1.004 107 V CB 1.573 33.417 31.823 0.035 0.000 1.045 107 V HN 0.735 nan 8.190 nan 0.000 0.465 108 V N 2.419 122.377 119.914 0.074 0.000 2.559 108 V HA 0.282 4.402 4.120 -0.000 0.000 0.289 108 V C -0.403 175.732 176.094 0.069 0.000 1.036 108 V CA -0.572 61.767 62.300 0.065 0.000 0.887 108 V CB 1.426 33.293 31.823 0.073 0.000 1.022 108 V HN 0.978 nan 8.190 nan 0.000 0.442 109 c N 3.609 122.233 118.600 0.039 0.000 2.398 109 c HA 0.924 5.494 4.570 -0.000 0.000 0.364 109 c C 0.852 174.947 174.090 0.009 0.000 1.219 109 c CA -0.222 56.127 56.329 0.033 0.000 2.312 109 c CB 1.005 43.521 42.510 0.010 0.000 2.428 109 c HN 1.032 nan 8.230 nan 0.000 0.564 110 S N 0.084 115.796 115.700 0.019 0.000 2.656 110 S HA 0.821 5.291 4.470 -0.000 0.000 0.273 110 S C -1.170 173.380 174.600 -0.083 0.000 1.168 110 S CA -0.677 57.535 58.200 0.021 0.000 0.817 110 S CB 0.709 63.947 63.200 0.063 0.000 1.146 110 S HN 0.841 nan 8.310 nan 0.000 0.475 111 c N 0.656 119.201 118.600 -0.092 0.000 3.080 111 c HA 0.973 5.543 4.570 -0.000 0.000 0.307 111 c C 0.963 174.928 174.090 -0.207 0.000 1.311 111 c CA -0.509 55.597 56.329 -0.372 0.000 1.533 111 c CB 0.995 43.374 42.510 -0.218 0.000 1.970 111 c HN 1.263 nan 8.230 nan 0.000 0.467 112 A N 0.908 123.494 122.820 -0.391 0.000 2.386 112 A HA 0.544 4.864 4.320 -0.000 0.000 0.246 112 A C 0.167 177.876 177.584 0.209 0.000 1.089 112 A CA -0.009 52.068 52.037 0.067 0.000 0.790 112 A CB 0.069 19.072 19.000 0.004 0.000 1.042 112 A HN 0.873 nan 8.150 nan 0.000 0.497 113 R N -0.391 120.238 120.500 0.214 0.000 2.640 113 R HA 0.388 4.728 4.340 -0.000 0.000 0.270 113 R C 1.309 177.715 176.300 0.177 0.000 1.024 113 R CA 1.683 57.880 56.100 0.163 0.000 1.085 113 R CB 0.051 30.422 30.300 0.118 0.000 0.963 113 R HN 1.658 nan 8.270 nan 0.000 0.426 114 G N 0.367 109.229 108.800 0.104 0.000 2.176 114 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 114 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 114 G C -0.664 174.157 174.900 -0.132 0.000 0.986 114 G CA -0.380 44.713 45.100 -0.012 0.000 0.643 114 G HN 0.470 nan 8.290 nan 0.000 0.522 115 Y N 0.454 120.743 120.300 -0.019 0.000 2.570 115 Y HA 0.693 5.242 4.550 -0.000 0.000 0.345 115 Y C 0.592 176.474 175.900 -0.030 0.000 1.014 115 Y CA -0.109 57.968 58.100 -0.037 0.000 1.063 115 Y CB 2.283 40.701 38.460 -0.070 0.000 1.272 115 Y HN 0.347 nan 8.280 nan 0.000 0.477 116 T N -0.135 114.498 114.554 0.133 0.000 2.876 116 T HA 0.513 4.863 4.350 -0.000 0.000 0.289 116 T C -1.188 173.545 174.700 0.055 0.000 1.014 116 T CA -0.856 61.284 62.100 0.067 0.000 0.986 116 T CB 1.470 70.356 68.868 0.031 0.000 1.021 116 T HN 0.464 nan 8.240 nan 0.000 0.458 117 L N 3.260 124.501 121.223 0.030 0.000 2.455 117 L HA 0.603 4.943 4.340 -0.000 0.000 0.272 117 L C 0.833 177.709 176.870 0.011 0.000 1.174 117 L CA 0.214 55.061 54.840 0.011 0.000 0.869 117 L CB -0.393 41.667 42.059 0.003 0.000 1.130 117 L HN 1.064 nan 8.230 nan 0.000 0.474 118 A N 3.820 126.644 122.820 0.007 0.000 2.281 118 A HA 0.120 4.440 4.320 -0.000 0.000 0.271 118 A C 0.975 178.560 177.584 0.003 0.000 1.196 118 A CA 0.393 52.434 52.037 0.006 0.000 0.807 118 A CB -0.107 18.895 19.000 0.003 0.000 1.138 118 A HN 0.868 nan 8.150 nan 0.000 0.506 119 D N -0.318 120.083 120.400 0.002 0.000 2.178 119 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 119 D C 1.338 177.638 176.300 0.001 0.000 0.974 119 D CA 1.808 55.809 54.000 0.001 0.000 0.841 119 D CB -0.234 40.566 40.800 0.000 0.000 0.953 119 D HN 0.693 nan 8.370 nan 0.000 0.478 120 N N -0.189 118.511 118.700 0.000 0.000 2.521 120 N HA 0.037 4.777 4.740 -0.000 0.000 0.188 120 N C 1.366 176.876 175.510 0.000 0.000 1.146 120 N CA 0.857 53.907 53.050 -0.000 0.000 0.893 120 N CB -0.314 38.172 38.487 -0.001 0.000 0.975 120 N HN 0.114 nan 8.380 nan 0.000 0.451 121 G N -0.262 108.538 108.800 -0.000 0.000 2.180 121 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.263 121 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.263 121 G C 0.794 175.692 174.900 -0.003 0.000 0.989 121 G CA 1.194 46.294 45.100 -0.000 0.000 0.692 121 G HN 0.546 nan 8.290 nan 0.000 0.526 122 K N -0.457 119.939 120.400 -0.007 0.000 2.354 122 K HA 0.555 4.875 4.320 -0.000 0.000 0.210 122 K C 1.565 178.149 176.600 -0.027 0.000 1.184 122 K CA 0.356 56.636 56.287 -0.013 0.000 0.880 122 K CB 0.306 32.801 32.500 -0.008 0.000 1.328 122 K HN 0.493 nan 8.250 nan 0.000 0.466 123 A N 1.412 124.219 122.820 -0.021 0.000 2.425 123 A HA 0.262 4.582 4.320 -0.000 0.000 0.242 123 A C -0.163 177.406 177.584 -0.025 0.000 1.077 123 A CA -0.162 51.859 52.037 -0.026 0.000 0.781 123 A CB 0.122 19.115 19.000 -0.011 0.000 1.020 123 A HN 0.421 nan 8.150 nan 0.000 0.494 124 c N 1.668 120.247 118.600 -0.035 0.000 2.355 124 c HA 0.641 5.211 4.570 -0.000 0.000 0.332 124 c C 0.029 174.197 174.090 0.130 0.000 1.255 124 c CA -0.284 56.045 56.329 -0.000 0.000 1.792 124 c CB -0.382 42.023 42.510 -0.175 0.000 2.300 124 c HN 0.649 nan 8.230 nan 0.000 0.515 125 I N 4.462 125.135 120.570 0.171 0.000 2.436 125 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 125 I C -2.389 173.765 176.117 0.061 0.000 1.010 125 I CA -1.934 59.439 61.300 0.121 0.000 1.098 125 I CB 1.772 39.796 38.000 0.040 0.000 1.266 125 I HN 0.307 nan 8.210 nan 0.000 0.434 126 P HA 0.044 nan 4.420 nan 0.000 0.268 126 P C 0.494 177.664 177.300 -0.216 0.000 1.205 126 P CA -0.038 62.834 63.100 -0.379 0.000 0.771 126 P CB 0.567 32.075 31.700 -0.320 0.000 0.858 127 T N -0.342 114.076 114.554 -0.227 0.000 3.174 127 T HA 0.511 4.861 4.350 -0.000 0.000 0.269 127 T C 0.473 175.101 174.700 -0.120 0.000 1.017 127 T CA -0.287 61.737 62.100 -0.128 0.000 0.899 127 T CB -0.476 68.341 68.868 -0.086 0.000 1.077 127 T HN 0.450 nan 8.240 nan 0.000 0.552 128 G N 1.120 109.826 108.800 -0.158 0.000 2.684 128 G HA2 0.571 4.531 3.960 -0.000 0.000 0.290 128 G HA3 0.571 4.531 3.960 -0.000 0.000 0.290 128 G C -2.427 172.374 174.900 -0.165 0.000 1.425 128 G CA -1.243 43.783 45.100 -0.124 0.000 0.822 128 G HN -0.097 nan 8.290 nan 0.000 0.482 129 P HA 0.095 nan 4.420 nan 0.000 0.221 129 P C -0.539 176.380 177.300 -0.636 0.000 1.150 129 P CA 0.944 63.844 63.100 -0.332 0.000 0.800 129 P CB 0.125 31.691 31.700 -0.224 0.000 0.787 130 Y N 0.304 120.567 120.300 -0.062 0.000 2.662 130 Y HA 0.290 4.840 4.550 0.000 0.000 0.358 130 Y C -2.082 173.775 175.900 -0.073 0.000 1.041 130 Y CA -2.715 55.354 58.100 -0.052 0.000 1.184 130 Y CB 0.343 38.785 38.460 -0.029 0.000 1.114 130 Y HN -0.019 nan 8.280 nan 0.000 0.650 131 P HA 0.210 nan 4.420 nan 0.000 0.278 131 P C 0.206 177.530 177.300 0.039 0.000 1.238 131 P CA -0.339 62.669 63.100 -0.154 0.000 0.794 131 P CB 1.151 32.571 31.700 -0.466 0.000 0.955 132 C N 0.035 119.403 119.300 0.113 0.000 2.741 132 C HA 0.460 4.920 4.460 -0.000 0.000 0.403 132 C C 1.764 176.878 174.990 0.208 0.000 1.282 132 C CA 0.514 59.634 59.018 0.171 0.000 2.053 132 C CB -1.279 26.569 27.740 0.180 0.000 2.731 132 C HN 1.027 nan 8.230 nan 0.000 0.680 133 G N 1.417 110.298 108.800 0.136 0.000 2.186 133 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.266 133 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.266 133 G C -0.119 174.842 174.900 0.101 0.000 0.982 133 G CA 1.057 46.219 45.100 0.103 0.000 0.670 133 G HN 1.050 nan 8.290 nan 0.000 0.533 134 K N 0.872 121.344 120.400 0.120 0.000 2.235 134 K HA 0.515 4.835 4.320 -0.000 0.000 0.266 134 K C 0.584 177.239 176.600 0.091 0.000 0.980 134 K CA -0.413 55.934 56.287 0.101 0.000 0.849 134 K CB 0.739 33.300 32.500 0.102 0.000 1.098 134 K HN 0.373 nan 8.250 nan 0.000 0.445 135 Q N 1.265 121.106 119.800 0.069 0.000 2.313 135 Q HA 0.051 4.391 4.340 -0.000 0.000 0.266 135 Q C -0.069 175.980 176.000 0.082 0.000 0.989 135 Q CA 0.083 55.926 55.803 0.067 0.000 0.890 135 Q CB 0.515 29.281 28.738 0.047 0.000 1.200 135 Q HN 0.665 nan 8.270 nan 0.000 0.396 136 T N 1.435 116.057 114.554 0.113 0.000 4.313 136 T HA 0.301 4.651 4.350 -0.000 0.000 0.272 136 T C 0.274 175.032 174.700 0.096 0.000 1.298 136 T CA -0.311 61.883 62.100 0.157 0.000 1.124 136 T CB -0.548 68.472 68.868 0.253 0.000 1.352 136 T HN 0.325 nan 8.240 nan 0.000 1.013 137 L N 0.000 121.260 121.223 0.061 0.000 2.949 137 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 137 L CA 0.000 54.865 54.840 0.041 0.000 0.813 137 L CB 0.000 42.076 42.059 0.028 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502