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 1iql_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 0.000 176.603 176.600 0.006 0.000 0.988 87 K CA 0.000 56.292 56.287 0.008 0.000 0.838 87 K CB 0.000 32.505 32.500 0.008 0.000 1.064 88 L N 2.263 123.490 121.223 0.007 0.000 2.443 88 L HA -0.125 4.216 4.340 0.000 0.000 0.645 88 L C -0.621 176.249 176.870 -0.001 0.000 1.007 88 L CA 0.242 55.084 54.840 0.003 0.000 1.350 88 L CB -1.035 41.025 42.059 0.002 0.000 2.011 88 L HN 0.820 nan 8.230 nan 0.000 0.954 89 c N 2.489 121.087 118.600 -0.003 0.000 2.536 89 c HA 0.132 4.702 4.570 0.000 0.000 0.285 89 c C 2.135 176.216 174.090 -0.015 0.000 1.371 89 c CA 0.773 57.093 56.329 -0.015 0.000 1.675 89 c CB -1.551 40.941 42.510 -0.029 0.000 1.689 89 c HN 0.896 nan 8.230 nan 0.000 0.589 90 S N 0.045 115.740 115.700 -0.008 0.000 2.468 90 S HA 0.010 4.480 4.470 0.000 0.000 0.226 90 S C 1.719 176.314 174.600 -0.008 0.000 1.051 90 S CA 0.233 58.429 58.200 -0.008 0.000 0.943 90 S CB -0.172 63.026 63.200 -0.004 0.000 0.810 90 S HN 0.466 nan 8.310 nan 0.000 0.509 91 L N 2.216 123.435 121.223 -0.007 0.000 2.021 91 L HA 0.031 4.371 4.340 0.000 0.000 0.215 91 L C 0.103 176.968 176.870 -0.009 0.000 1.074 91 L CA 2.501 57.337 54.840 -0.007 0.000 0.760 91 L CB -0.361 41.695 42.059 -0.005 0.000 0.889 91 L HN 0.440 nan 8.230 nan 0.000 0.433 92 D N -2.189 118.204 120.400 -0.012 0.000 3.443 92 D HA 0.077 4.717 4.640 0.000 0.000 0.243 92 D C 0.046 176.335 176.300 -0.019 0.000 1.446 92 D CA 0.240 54.232 54.000 -0.014 0.000 0.880 92 D CB -0.904 39.888 40.800 -0.014 0.000 1.470 92 D HN 0.268 nan 8.370 nan 0.000 0.658 93 N N 1.667 120.355 118.700 -0.020 0.000 2.693 93 N HA -0.240 4.500 4.740 0.000 0.000 0.249 93 N C 1.150 176.643 175.510 -0.027 0.000 1.119 93 N CA 2.191 55.225 53.050 -0.027 0.000 0.717 93 N CB -0.839 37.630 38.487 -0.031 0.000 1.071 93 N HN 0.832 nan 8.380 nan 0.000 0.555 94 G N -0.280 108.508 108.800 -0.020 0.000 2.175 94 G HA2 -0.355 3.605 3.960 0.000 0.000 0.265 94 G HA3 -0.355 3.605 3.960 0.000 0.000 0.265 94 G C 0.445 175.336 174.900 -0.015 0.000 0.979 94 G CA 0.959 46.051 45.100 -0.014 0.000 0.663 94 G HN 1.109 nan 8.290 nan 0.000 0.533 95 D N -2.635 117.754 120.400 -0.019 0.000 3.099 95 D HA -0.188 4.452 4.640 0.000 0.000 0.213 95 D C 0.672 176.956 176.300 -0.028 0.000 1.121 95 D CA 1.241 55.228 54.000 -0.021 0.000 0.951 95 D CB -1.680 39.111 40.800 -0.015 0.000 1.102 95 D HN 0.839 nan 8.370 nan 0.000 0.423 96 c N -0.090 118.489 118.600 -0.035 0.000 2.382 96 c HA 0.381 4.951 4.570 0.000 0.000 0.363 96 c C 1.777 175.825 174.090 -0.071 0.000 1.213 96 c CA -0.751 55.550 56.329 -0.048 0.000 2.363 96 c CB 1.178 43.661 42.510 -0.045 0.000 2.397 96 c HN 0.241 nan 8.230 nan 0.000 0.573 97 D N -0.506 119.834 120.400 -0.099 0.000 2.234 97 D HA 0.014 4.654 4.640 0.000 0.000 0.205 97 D C 1.254 177.444 176.300 -0.184 0.000 0.962 97 D CA 1.258 55.178 54.000 -0.134 0.000 0.855 97 D CB 0.384 41.089 40.800 -0.158 0.000 0.951 97 D HN 0.697 nan 8.370 nan 0.000 0.500 98 Q N -1.311 118.363 119.800 -0.209 0.000 2.942 98 Q HA 0.216 4.556 4.340 0.000 0.000 0.278 98 Q C -0.512 175.419 176.000 -0.115 0.000 1.046 98 Q CA -0.805 54.828 55.803 -0.283 0.000 0.578 98 Q CB 0.387 28.751 28.738 -0.623 0.000 4.423 98 Q HN -0.115 nan 8.270 nan 0.000 0.274 99 F N 1.582 121.467 119.950 -0.108 0.000 2.623 99 F HA 0.075 4.602 4.527 0.000 0.000 0.386 99 F C 0.354 176.031 175.800 -0.205 0.000 1.068 99 F CA -0.801 57.110 58.000 -0.148 0.000 1.265 99 F CB 0.028 38.994 39.000 -0.057 0.000 1.026 99 F HN 0.268 nan 8.300 nan 0.000 0.568 100 c N 5.598 124.098 118.600 -0.167 0.000 2.482 100 c HA 0.686 5.257 4.570 0.000 0.000 0.317 100 c C -0.830 172.967 174.090 -0.489 0.000 1.197 100 c CA -0.321 55.885 56.329 -0.205 0.000 1.432 100 c CB 0.467 42.914 42.510 -0.104 0.000 2.062 100 c HN 0.825 nan 8.230 nan 0.000 0.471 101 H N 2.581 121.675 119.070 0.039 0.000 2.961 101 H HA 0.311 4.867 4.556 0.000 0.000 0.371 101 H C -0.732 174.605 175.328 0.015 0.000 1.190 101 H CA -0.431 55.629 56.048 0.019 0.000 1.138 101 H CB 1.756 31.526 29.762 0.013 0.000 1.816 101 H HN 0.658 nan 8.280 nan 0.000 0.551 102 E N 0.878 121.162 120.200 0.141 0.000 2.542 102 E HA 0.074 4.424 4.350 0.000 0.000 0.224 102 E C 0.161 176.800 176.600 0.066 0.000 1.110 102 E CA -0.076 56.370 56.400 0.077 0.000 1.350 102 E CB 0.209 29.939 29.700 0.049 0.000 1.302 102 E HN 0.526 nan 8.360 nan 0.000 0.435 103 E N 0.992 121.242 120.200 0.082 0.000 2.489 103 E HA -0.222 4.128 4.350 0.000 0.000 0.207 103 E C 0.553 177.165 176.600 0.021 0.000 1.151 103 E CA 0.904 57.326 56.400 0.036 0.000 0.931 103 E CB -0.067 29.650 29.700 0.029 0.000 0.884 103 E HN 0.421 nan 8.360 nan 0.000 0.609 104 Q N -1.669 118.146 119.800 0.025 0.000 2.237 104 Q HA 0.068 4.408 4.340 0.000 0.000 0.439 104 Q C 0.340 176.350 176.000 0.016 0.000 0.495 104 Q CA -0.276 55.537 55.803 0.016 0.000 0.998 104 Q CB 0.058 28.805 28.738 0.016 0.000 1.113 104 Q HN 0.120 nan 8.270 nan 0.000 0.288 105 N N 0.117 118.826 118.700 0.015 0.000 2.220 105 N HA 0.079 4.819 4.740 0.000 0.000 0.195 105 N C 0.372 175.891 175.510 0.014 0.000 1.123 105 N CA 0.483 53.541 53.050 0.013 0.000 0.874 105 N CB 0.992 39.485 38.487 0.010 0.000 0.995 105 N HN 0.267 nan 8.380 nan 0.000 0.498 106 S N -0.466 115.245 115.700 0.018 0.000 2.971 106 S HA 0.607 5.077 4.470 0.000 0.000 0.320 106 S C -0.348 174.267 174.600 0.025 0.000 1.111 106 S CA -0.772 57.438 58.200 0.018 0.000 0.870 106 S CB 1.366 64.575 63.200 0.015 0.000 1.331 106 S HN -0.151 nan 8.310 nan 0.000 0.635 107 V N 1.379 121.307 119.914 0.023 0.000 2.481 107 V HA 0.591 4.711 4.120 0.000 0.000 0.286 107 V C -0.843 175.273 176.094 0.037 0.000 1.042 107 V CA -0.437 61.880 62.300 0.028 0.000 0.928 107 V CB 1.221 33.053 31.823 0.015 0.000 0.986 107 V HN 0.657 nan 8.190 nan 0.000 0.462 108 V N 4.056 124.004 119.914 0.058 0.000 2.483 108 V HA 0.399 4.519 4.120 0.000 0.000 0.297 108 V C -0.130 176.015 176.094 0.085 0.000 1.027 108 V CA -0.538 61.805 62.300 0.072 0.000 0.855 108 V CB 1.611 33.489 31.823 0.092 0.000 0.995 108 V HN 0.987 nan 8.190 nan 0.000 0.424 109 c N 3.386 122.024 118.600 0.063 0.000 2.351 109 c HA 0.941 5.511 4.570 0.000 0.000 0.359 109 c C 0.621 174.768 174.090 0.095 0.000 1.193 109 c CA -0.357 56.007 56.329 0.059 0.000 2.270 109 c CB 1.253 43.772 42.510 0.014 0.000 2.369 109 c HN 1.051 nan 8.230 nan 0.000 0.553 110 S N -0.064 115.703 115.700 0.112 0.000 2.565 110 S HA 0.724 5.195 4.470 0.000 0.000 0.269 110 S C -1.050 173.573 174.600 0.039 0.000 1.153 110 S CA -0.635 57.653 58.200 0.148 0.000 0.835 110 S CB 0.446 63.822 63.200 0.294 0.000 1.122 110 S HN 0.836 nan 8.310 nan 0.000 0.462 111 c N 1.269 119.866 118.600 -0.005 0.000 2.710 111 c HA 1.006 5.576 4.570 0.000 0.000 0.367 111 c C 1.363 175.358 174.090 -0.159 0.000 1.315 111 c CA -0.153 56.023 56.329 -0.256 0.000 1.764 111 c CB 0.927 43.341 42.510 -0.159 0.000 2.182 111 c HN 1.243 nan 8.230 nan 0.000 0.491 112 A N 0.517 123.169 122.820 -0.279 0.000 2.267 112 A HA 0.640 4.960 4.320 0.000 0.000 0.271 112 A C -0.164 177.571 177.584 0.253 0.000 1.131 112 A CA -0.261 51.835 52.037 0.098 0.000 0.818 112 A CB 0.075 19.116 19.000 0.068 0.000 1.118 112 A HN 0.898 nan 8.150 nan 0.000 0.501 113 R N -0.286 120.356 120.500 0.237 0.000 2.401 113 R HA 0.487 4.827 4.340 0.000 0.000 0.299 113 R C 0.728 177.106 176.300 0.130 0.000 1.064 113 R CA -0.075 56.124 56.100 0.165 0.000 1.000 113 R CB -0.901 29.471 30.300 0.121 0.000 0.973 113 R HN 1.951 nan 8.270 nan 0.000 0.438 114 G N 0.429 109.269 108.800 0.067 0.000 2.138 114 G HA2 -0.228 3.732 3.960 0.000 0.000 0.193 114 G HA3 -0.228 3.732 3.960 0.000 0.000 0.193 114 G C -0.874 173.895 174.900 -0.219 0.000 0.998 114 G CA -0.348 44.707 45.100 -0.075 0.000 0.668 114 G HN 0.538 nan 8.290 nan 0.000 0.516 115 Y N 0.112 120.411 120.300 -0.003 0.000 2.504 115 Y HA 0.607 5.157 4.550 0.000 0.000 0.344 115 Y C 0.411 176.305 175.900 -0.011 0.000 1.023 115 Y CA -0.194 57.894 58.100 -0.020 0.000 1.020 115 Y CB 2.352 40.781 38.460 -0.052 0.000 1.282 115 Y HN 0.331 nan 8.280 nan 0.000 0.454 116 T N 0.778 115.426 114.554 0.157 0.000 2.797 116 T HA 0.459 4.809 4.350 0.000 0.000 0.279 116 T C -0.877 173.866 174.700 0.073 0.000 0.991 116 T CA -0.835 61.319 62.100 0.091 0.000 0.979 116 T CB 1.309 70.210 68.868 0.055 0.000 0.943 116 T HN 0.471 nan 8.240 nan 0.000 0.444 117 L N 3.937 125.192 121.223 0.053 0.000 2.562 117 L HA 0.489 4.829 4.340 0.000 0.000 0.271 117 L C 0.913 177.798 176.870 0.025 0.000 1.167 117 L CA 0.340 55.198 54.840 0.029 0.000 0.917 117 L CB -0.864 41.213 42.059 0.031 0.000 1.187 117 L HN 1.024 nan 8.230 nan 0.000 0.482 118 A N 4.105 126.935 122.820 0.017 0.000 2.407 118 A HA 0.056 4.376 4.320 0.000 0.000 0.257 118 A C 0.901 178.492 177.584 0.012 0.000 1.131 118 A CA 0.442 52.487 52.037 0.014 0.000 0.803 118 A CB -0.047 18.957 19.000 0.007 0.000 1.083 118 A HN 0.850 nan 8.150 nan 0.000 0.512 119 D N -0.614 119.792 120.400 0.010 0.000 2.324 119 D HA -0.062 4.578 4.640 0.000 0.000 0.235 119 D C 0.166 176.470 176.300 0.006 0.000 1.095 119 D CA 0.494 54.499 54.000 0.009 0.000 0.871 119 D CB -0.424 40.381 40.800 0.008 0.000 0.906 119 D HN 0.528 nan 8.370 nan 0.000 0.522 120 N N -0.238 118.465 118.700 0.004 0.000 2.338 120 N HA 0.136 4.876 4.740 0.000 0.000 0.251 120 N C 1.398 176.909 175.510 0.002 0.000 1.199 120 N CA -0.142 52.909 53.050 0.002 0.000 0.879 120 N CB -0.061 38.425 38.487 -0.002 0.000 1.159 120 N HN 0.072 nan 8.380 nan 0.000 0.514 121 G N 0.562 109.365 108.800 0.006 0.000 2.320 121 G HA2 -0.387 3.573 3.960 0.000 0.000 0.291 121 G HA3 -0.387 3.573 3.960 0.000 0.000 0.291 121 G C 0.743 175.645 174.900 0.003 0.000 0.994 121 G CA 1.541 46.647 45.100 0.009 0.000 0.760 121 G HN 0.581 nan 8.290 nan 0.000 0.514 122 K N -1.043 119.352 120.400 -0.007 0.000 2.567 122 K HA 0.491 4.812 4.320 0.000 0.000 0.199 122 K C 1.318 177.895 176.600 -0.038 0.000 1.412 122 K CA 0.266 56.541 56.287 -0.020 0.000 1.020 122 K CB 0.475 32.963 32.500 -0.019 0.000 1.487 122 K HN 0.438 nan 8.250 nan 0.000 0.531 123 A N 1.488 124.289 122.820 -0.031 0.000 2.407 123 A HA 0.279 4.599 4.320 0.000 0.000 0.248 123 A C -0.151 177.406 177.584 -0.045 0.000 1.082 123 A CA -0.110 51.903 52.037 -0.040 0.000 0.785 123 A CB 0.083 19.070 19.000 -0.022 0.000 1.020 123 A HN 0.404 nan 8.150 nan 0.000 0.489 124 c N 2.806 121.361 118.600 -0.075 0.000 2.281 124 c HA 0.526 5.096 4.570 0.000 0.000 0.325 124 c C 0.162 174.285 174.090 0.056 0.000 1.282 124 c CA -0.321 55.963 56.329 -0.075 0.000 1.640 124 c CB -1.053 41.270 42.510 -0.312 0.000 2.288 124 c HN 0.644 nan 8.230 nan 0.000 0.507 125 I N 5.735 126.385 120.570 0.133 0.000 2.339 125 I HA 0.284 4.454 4.170 0.000 0.000 0.290 125 I C -2.231 174.004 176.117 0.197 0.000 0.994 125 I CA -1.856 59.531 61.300 0.145 0.000 1.191 125 I CB 1.396 39.436 38.000 0.067 0.000 1.343 125 I HN 0.295 nan 8.210 nan 0.000 0.458 126 P HA 0.067 nan 4.420 nan 0.000 0.268 126 P C 0.249 177.484 177.300 -0.109 0.000 1.204 126 P CA 0.196 63.207 63.100 -0.149 0.000 0.768 126 P CB 0.804 32.415 31.700 -0.149 0.000 0.842 127 T N 0.825 115.283 114.554 -0.159 0.000 3.033 127 T HA 0.158 4.508 4.350 0.000 0.000 0.248 127 T C 1.011 175.664 174.700 -0.079 0.000 1.040 127 T CA 0.739 62.791 62.100 -0.081 0.000 1.133 127 T CB -0.061 68.773 68.868 -0.057 0.000 0.895 127 T HN 0.519 nan 8.240 nan 0.000 0.465 128 G N 1.228 109.959 108.800 -0.114 0.000 2.531 128 G HA2 0.455 4.416 3.960 0.000 0.000 0.313 128 G HA3 0.455 4.416 3.960 0.000 0.000 0.313 128 G C -1.848 173.022 174.900 -0.050 0.000 1.238 128 G CA -1.022 44.040 45.100 -0.064 0.000 0.994 128 G HN 0.049 nan 8.290 nan 0.000 0.493 129 P HA 0.122 nan 4.420 nan 0.000 0.231 129 P C -0.695 176.645 177.300 0.066 0.000 1.168 129 P CA 0.805 63.942 63.100 0.062 0.000 0.779 129 P CB 0.192 31.983 31.700 0.152 0.000 0.844 130 Y N 0.317 120.575 120.300 -0.070 0.000 2.520 130 Y HA 0.240 4.790 4.550 0.000 0.000 0.339 130 Y C -2.031 173.816 175.900 -0.089 0.000 1.113 130 Y CA -1.998 56.065 58.100 -0.060 0.000 1.255 130 Y CB 0.779 39.217 38.460 -0.038 0.000 1.099 130 Y HN -0.037 nan 8.280 nan 0.000 0.628 131 P HA 0.182 nan 4.420 nan 0.000 0.274 131 P C 0.151 177.439 177.300 -0.021 0.000 1.237 131 P CA -0.272 62.714 63.100 -0.189 0.000 0.793 131 P CB 1.045 32.456 31.700 -0.482 0.000 0.977 132 C N -1.234 118.085 119.300 0.031 0.000 2.656 132 C HA 0.624 5.084 4.460 0.000 0.000 0.391 132 C C 1.706 176.806 174.990 0.184 0.000 1.300 132 C CA 0.588 59.679 59.018 0.122 0.000 2.302 132 C CB -0.560 27.264 27.740 0.140 0.000 2.655 132 C HN 1.025 nan 8.230 nan 0.000 0.656 133 G N 1.559 110.432 108.800 0.122 0.000 2.347 133 G HA2 -0.235 3.725 3.960 0.000 0.000 0.247 133 G HA3 -0.235 3.725 3.960 0.000 0.000 0.247 133 G C -0.045 174.899 174.900 0.072 0.000 1.037 133 G CA 0.734 45.890 45.100 0.094 0.000 0.622 133 G HN 0.861 nan 8.290 nan 0.000 0.521 134 K N 2.104 122.553 120.400 0.081 0.000 2.227 134 K HA 0.562 4.882 4.320 0.000 0.000 0.280 134 K C 0.588 177.200 176.600 0.020 0.000 1.041 134 K CA -0.167 56.144 56.287 0.039 0.000 0.905 134 K CB 0.917 33.432 32.500 0.024 0.000 1.068 134 K HN 0.537 nan 8.250 nan 0.000 0.470 135 Q N 1.275 121.082 119.800 0.012 0.000 2.300 135 Q HA 0.039 4.379 4.340 0.000 0.000 0.280 135 Q C -0.073 175.924 176.000 -0.005 0.000 1.033 135 Q CA 0.079 55.891 55.803 0.014 0.000 0.903 135 Q CB 0.158 28.901 28.738 0.010 0.000 1.195 135 Q HN 0.648 nan 8.270 nan 0.000 0.386 136 T N 1.096 115.661 114.554 0.018 0.000 2.902 136 T HA 0.385 4.735 4.350 0.000 0.000 0.301 136 T C 0.035 174.727 174.700 -0.014 0.000 1.012 136 T CA -0.248 61.852 62.100 0.001 0.000 1.151 136 T CB 0.312 69.257 68.868 0.128 0.000 0.946 136 T HN 0.398 nan 8.240 nan 0.000 0.542 137 L N 0.000 121.188 121.223 -0.059 0.000 2.949 137 L HA 0.000 4.340 4.340 0.000 0.000 0.249 137 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 137 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502