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 1e0a_7_B DATA FIRST_RESID 73 DATA SEQUENCE GSISLPSDFE HTIHVGFDAV TGEFTGMPEQ WARLLQTSNI TKSEQK 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 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 73 G C 0.000 174.901 174.900 0.002 0.000 0.946 73 G CA 0.000 45.101 45.100 0.002 0.000 0.502 74 S N -0.568 115.133 115.700 0.002 0.000 2.359 74 S HA -0.099 4.372 4.470 0.003 0.000 0.223 74 S C 0.470 175.072 174.600 0.003 0.000 1.039 74 S CA 1.120 59.322 58.200 0.003 0.000 1.042 74 S CB 0.801 64.003 63.200 0.002 0.000 0.915 74 S HN -0.151 8.160 8.310 0.002 0.000 0.439 75 I N -1.222 119.350 120.570 0.003 0.000 2.894 75 I HA 0.106 4.279 4.170 0.005 0.000 0.302 75 I C -1.725 174.395 176.117 0.004 0.000 1.188 75 I CA 0.065 61.367 61.300 0.004 0.000 1.014 75 I CB 1.655 39.658 38.000 0.005 0.000 1.242 75 I HN -0.724 7.488 8.210 0.003 0.000 0.430 76 S N 4.362 120.065 115.700 0.006 0.000 2.547 76 S HA 0.247 4.720 4.470 0.005 0.000 0.281 76 S C -0.634 173.971 174.600 0.008 0.000 1.118 76 S CA -0.369 57.835 58.200 0.006 0.000 0.947 76 S CB 1.258 64.462 63.200 0.006 0.000 1.053 76 S HN 0.000 8.314 8.310 0.007 0.000 0.482 77 L N 5.248 126.476 121.223 0.007 0.000 2.456 77 L HA 0.220 4.566 4.340 0.011 0.000 0.272 77 L C -1.083 175.797 176.870 0.016 0.000 1.189 77 L CA -1.029 53.816 54.840 0.009 0.000 0.846 77 L CB 0.434 42.495 42.059 0.003 0.000 1.111 77 L HN 0.292 8.524 8.230 0.005 0.000 0.475 78 P HA 0.073 4.515 4.420 0.035 0.000 0.271 78 P C -1.596 175.731 177.300 0.045 0.000 1.233 78 P CA 0.109 63.234 63.100 0.041 0.000 0.795 78 P CB 0.703 32.440 31.700 0.062 0.000 0.936 79 S N -1.723 114.013 115.700 0.059 0.000 3.952 79 S HA -0.013 4.489 4.470 0.053 0.000 0.211 79 S C -1.041 173.621 174.600 0.102 0.000 1.098 79 S CA 0.107 58.344 58.200 0.062 0.000 0.954 79 S CB 0.733 63.956 63.200 0.039 0.000 1.222 79 S HN -0.101 8.245 8.310 0.060 0.000 0.585 80 D N 3.432 123.879 120.400 0.079 0.000 2.426 80 D HA -0.164 4.524 4.640 0.079 0.000 0.271 80 D C -1.598 174.772 176.300 0.116 0.000 1.376 80 D CA 0.373 54.419 54.000 0.076 0.000 1.149 80 D CB -2.121 38.697 40.800 0.030 0.000 1.118 80 D HN -0.105 8.298 8.370 0.055 0.000 0.529 81 F N 2.580 122.530 119.950 -0.001 0.000 2.436 81 F HA 0.257 4.783 4.527 -0.002 0.000 0.340 81 F C -1.270 174.536 175.800 0.009 0.000 1.113 81 F CA -0.793 57.210 58.000 0.005 0.000 1.022 81 F CB 2.309 41.316 39.000 0.013 0.000 1.128 81 F HN -0.340 8.111 8.300 0.265 0.008 0.466 82 E N 7.311 127.049 120.200 -0.771 0.000 2.334 82 E HA 0.019 4.177 4.350 -0.320 0.000 0.280 82 E C -2.196 173.974 176.600 -0.716 0.000 0.899 82 E CA -1.058 55.010 56.400 -0.554 0.000 0.813 82 E CB 1.438 30.970 29.700 -0.279 0.000 1.318 82 E HN 0.249 8.030 8.360 -0.965 0.000 0.399 83 H N 6.615 125.315 119.070 -0.615 0.000 3.145 83 H HA 0.095 4.358 4.556 -0.489 0.000 0.263 83 H C -0.738 174.433 175.328 -0.263 0.000 1.057 83 H CA 0.337 56.156 56.048 -0.382 0.000 1.477 83 H CB 0.109 29.817 29.762 -0.090 0.000 1.529 83 H HN 0.342 8.493 8.280 -0.215 0.000 0.508 84 T N 2.806 117.155 114.554 -0.340 0.000 2.706 84 T HA -0.135 3.986 4.350 -0.382 0.000 0.255 84 T C -0.079 174.421 174.700 -0.334 0.000 1.048 84 T CA 1.138 63.038 62.100 -0.334 0.000 1.153 84 T CB 0.593 69.309 68.868 -0.254 0.000 0.865 84 T HN 0.005 8.068 8.240 -0.294 0.000 0.414 85 I N 1.740 122.144 120.570 -0.276 0.000 2.569 85 I HA 0.203 4.070 4.170 -0.506 0.000 0.296 85 I C -1.115 174.868 176.117 -0.223 0.000 1.028 85 I CA -0.396 60.706 61.300 -0.330 0.000 1.082 85 I CB 2.038 39.899 38.000 -0.232 0.000 1.264 85 I HN -0.507 7.565 8.210 -0.231 0.000 0.429 86 H N 4.339 123.425 119.070 0.027 0.000 2.786 86 H HA 0.276 4.829 4.556 -0.004 0.000 0.284 86 H C -0.577 174.762 175.328 0.018 0.000 1.104 86 H CA -1.554 54.508 56.048 0.024 0.000 1.339 86 H CB -0.735 29.059 29.762 0.053 0.000 1.427 86 H HN 0.150 8.025 8.280 -0.674 0.000 0.497 87 V N 4.396 124.382 119.914 0.120 0.000 2.775 87 V HA 0.182 4.591 4.120 0.172 -0.185 0.299 87 V C 0.359 176.540 176.094 0.144 0.000 1.062 87 V CA 0.063 62.440 62.300 0.128 0.000 1.063 87 V CB 0.253 32.115 31.823 0.065 0.000 0.994 87 V HN 0.286 8.495 8.190 0.031 0.000 0.483 88 G N 3.244 112.161 108.800 0.196 0.000 2.727 88 G HA2 0.237 4.298 3.960 0.170 0.000 0.289 88 G HA3 0.237 4.315 3.960 0.198 0.000 0.289 88 G C -3.052 172.045 174.900 0.328 0.000 1.418 88 G CA -0.348 44.882 45.100 0.216 0.000 0.818 88 G HN -0.446 7.977 8.290 0.223 0.000 0.486 89 F N 0.686 120.743 119.950 0.179 0.000 2.415 89 F HA 0.180 4.876 4.527 0.281 0.000 0.348 89 F C -1.659 174.209 175.800 0.113 0.000 1.119 89 F CA 0.023 58.140 58.000 0.195 0.000 1.069 89 F CB 2.401 41.505 39.000 0.174 0.000 1.124 89 F HN 0.019 8.547 8.300 0.379 0.000 0.472 90 D N 6.892 127.090 120.400 -0.337 0.000 2.896 90 D HA 0.218 4.860 4.640 0.004 0.000 0.241 90 D C -1.177 174.928 176.300 -0.325 0.000 1.188 90 D CA -1.166 52.728 54.000 -0.178 0.000 0.879 90 D CB 3.167 43.915 40.800 -0.086 0.000 1.553 90 D HN -0.311 7.634 8.370 -0.708 0.000 0.515 91 A N 4.180 126.935 122.820 -0.108 0.000 2.235 91 A HA -0.029 4.209 4.320 -0.137 0.000 0.208 91 A C 1.099 178.636 177.584 -0.078 0.000 1.172 91 A CA 1.142 53.136 52.037 -0.072 0.000 0.786 91 A CB -0.340 18.690 19.000 0.050 0.000 0.804 91 A HN 0.348 8.500 8.150 0.003 0.000 0.479 92 V N -1.875 117.988 119.914 -0.085 0.000 2.527 92 V HA -0.338 3.759 4.120 -0.038 0.000 0.255 92 V C 0.565 176.616 176.094 -0.072 0.000 1.081 92 V CA 2.679 64.942 62.300 -0.062 0.000 1.092 92 V CB -0.185 31.604 31.823 -0.056 0.000 0.673 92 V HN -0.124 8.275 8.190 -0.095 -0.266 0.470 93 T N -3.266 111.221 114.554 -0.112 0.000 3.491 93 T HA 0.061 4.367 4.350 -0.073 0.000 0.284 93 T C -0.092 174.528 174.700 -0.133 0.000 0.905 93 T CA 0.492 62.530 62.100 -0.104 0.000 1.017 93 T CB 1.435 70.242 68.868 -0.103 0.000 1.202 93 T HN -0.712 7.391 8.240 -0.157 0.043 0.518 94 G N 2.388 111.053 108.800 -0.225 0.000 2.223 94 G HA2 -0.167 3.701 3.960 -0.154 0.000 0.200 94 G HA3 -0.167 3.626 3.960 -0.278 0.000 0.200 94 G C -1.642 173.021 174.900 -0.395 0.000 1.061 94 G CA 0.283 45.228 45.100 -0.259 0.000 0.790 94 G HN -0.175 7.952 8.290 -0.271 0.000 0.498 95 E N -1.309 118.572 120.200 -0.532 0.000 2.460 95 E HA 0.351 4.189 4.350 -0.854 0.000 0.277 95 E C -1.753 174.483 176.600 -0.606 0.000 1.010 95 E CA -2.188 53.813 56.400 -0.664 0.000 0.838 95 E CB 2.534 31.964 29.700 -0.450 0.000 1.448 95 E HN -0.713 7.352 8.360 -0.490 0.000 0.462 96 F N -1.617 118.270 119.950 -0.106 0.000 2.440 96 F HA 0.614 5.264 4.527 -0.065 -0.161 0.323 96 F C 1.322 177.118 175.800 -0.007 0.000 1.192 96 F CA -0.832 57.159 58.000 -0.015 0.000 1.252 96 F CB 0.286 39.372 39.000 0.144 0.000 1.214 96 F HN 0.414 7.942 8.300 -1.288 0.000 0.578 97 T N -2.136 112.554 114.554 0.226 0.000 2.943 97 T HA 0.098 4.504 4.350 0.093 0.000 0.284 97 T C 0.574 175.377 174.700 0.171 0.000 1.015 97 T CA -1.371 60.813 62.100 0.140 0.000 1.042 97 T CB 1.885 70.811 68.868 0.097 0.000 1.055 97 T HN 0.677 8.964 8.240 0.280 0.120 0.500 98 G N 1.670 110.547 108.800 0.129 0.000 2.305 98 G HA2 -0.476 3.562 3.960 0.131 0.000 0.287 98 G HA3 -0.476 3.537 3.960 0.089 0.000 0.287 98 G C -0.562 174.411 174.900 0.123 0.000 1.036 98 G CA 0.608 45.778 45.100 0.117 0.000 0.887 98 G HN -0.028 8.322 8.290 0.100 0.000 0.505 99 M N -0.709 118.990 119.600 0.166 0.000 2.338 99 M HA -0.216 4.451 4.480 0.313 0.000 0.360 99 M C -1.646 174.748 176.300 0.156 0.000 1.547 99 M CA -0.496 54.944 55.300 0.233 0.000 1.001 99 M CB -1.288 31.465 32.600 0.254 0.000 2.008 99 M HN -0.221 8.152 8.290 0.155 0.010 0.464 100 P HA -0.099 4.298 4.420 -0.039 0.000 0.267 100 P C 0.758 178.107 177.300 0.081 0.000 1.195 100 P CA 0.253 63.363 63.100 0.017 0.000 0.773 100 P CB 0.472 32.092 31.700 -0.133 0.000 0.837 101 E N 0.983 121.200 120.200 0.029 0.000 2.086 101 E HA -0.558 3.817 4.350 0.041 0.000 0.200 101 E C 2.626 179.274 176.600 0.080 0.000 1.012 101 E CA 4.904 61.328 56.400 0.040 0.000 0.812 101 E CB -0.059 29.646 29.700 0.009 0.000 0.743 101 E HN 0.603 8.954 8.360 -0.014 0.000 0.453 102 Q N -1.188 118.672 119.800 0.101 0.000 2.008 102 Q HA -0.212 4.193 4.340 0.107 0.000 0.196 102 Q C 2.083 178.235 176.000 0.254 0.000 0.973 102 Q CA 3.878 59.771 55.803 0.150 0.000 0.826 102 Q CB -0.149 28.678 28.738 0.149 0.000 0.894 102 Q HN 0.281 8.591 8.270 0.068 0.001 0.439 103 W N -0.904 120.410 121.300 0.023 0.000 2.302 103 W HA -0.372 4.315 4.660 0.044 0.000 0.320 103 W C 2.098 178.650 176.519 0.055 0.000 1.241 103 W CA 2.458 59.830 57.345 0.045 0.000 1.264 103 W CB -0.867 28.625 29.460 0.053 0.000 1.154 103 W HN -0.074 8.352 8.180 0.411 0.000 0.483 104 A N -2.383 120.613 122.820 0.293 0.000 1.841 104 A HA -0.466 3.957 4.320 0.172 0.000 0.216 104 A C 1.970 179.615 177.584 0.101 0.000 1.199 104 A CA 2.938 55.077 52.037 0.170 0.000 0.621 104 A CB -0.601 18.480 19.000 0.135 0.000 0.835 104 A HN 0.679 8.898 8.150 0.314 0.119 0.445 105 R N -1.969 118.585 120.500 0.091 0.000 2.113 105 R HA -0.343 4.040 4.340 0.044 -0.017 0.244 105 R C 2.883 179.210 176.300 0.045 0.000 1.142 105 R CA 2.825 58.959 56.100 0.057 0.000 0.953 105 R CB -0.377 29.955 30.300 0.053 0.000 0.860 105 R HN -0.697 7.635 8.270 0.105 0.000 0.438 106 L N -1.480 119.776 121.223 0.056 0.000 1.978 106 L HA -0.322 4.031 4.340 0.021 0.000 0.218 106 L C 1.395 178.265 176.870 -0.000 0.000 1.075 106 L CA 3.157 58.011 54.840 0.024 0.000 0.767 106 L CB -0.146 41.920 42.059 0.011 0.000 0.890 106 L HN 0.192 8.364 8.230 0.089 0.111 0.434 107 L N -3.756 117.464 121.223 -0.004 0.000 2.194 107 L HA -0.031 4.292 4.340 -0.029 0.000 0.197 107 L C 1.691 178.556 176.870 -0.009 0.000 1.106 107 L CA 1.675 56.502 54.840 -0.021 0.000 0.785 107 L CB -0.358 41.676 42.059 -0.042 0.000 0.960 107 L HN -0.569 7.669 8.230 0.013 0.000 0.465 108 Q N -0.124 119.680 119.800 0.006 0.000 1.669 108 Q HA 0.034 4.368 4.340 -0.011 0.000 0.410 108 Q C -0.049 175.960 176.000 0.014 0.000 0.936 108 Q CA 2.748 58.553 55.803 0.005 0.000 0.895 108 Q CB 0.316 29.061 28.738 0.012 0.000 0.941 108 Q HN -0.109 8.173 8.270 0.021 0.000 0.409 109 T N -9.002 105.569 114.554 0.028 0.000 3.647 109 T HA 0.046 4.411 4.350 0.026 0.000 0.301 109 T C -1.159 173.563 174.700 0.037 0.000 0.876 109 T CA 0.356 62.472 62.100 0.027 0.000 1.051 109 T CB 1.639 70.516 68.868 0.015 0.000 1.154 109 T HN -0.343 7.921 8.240 0.039 0.000 0.547 110 S N -0.261 115.464 115.700 0.042 0.000 2.661 110 S HA 0.019 4.520 4.470 0.052 0.000 0.268 110 S C -1.639 172.995 174.600 0.056 0.000 1.162 110 S CA -1.181 57.047 58.200 0.046 0.000 0.817 110 S CB 2.340 65.558 63.200 0.029 0.000 1.141 110 S HN -0.625 7.709 8.310 0.040 0.000 0.477 111 N N 3.260 121.991 118.700 0.052 0.000 2.814 111 N HA -0.120 4.806 4.740 0.084 -0.135 0.304 111 N C 0.055 175.595 175.510 0.050 0.000 1.211 111 N CA 0.294 53.379 53.050 0.059 0.000 1.158 111 N CB -1.434 37.076 38.487 0.038 0.000 1.458 111 N HN 0.369 8.773 8.380 0.040 0.000 0.519 112 I N -1.353 119.247 120.570 0.049 0.000 2.933 112 I HA -0.261 3.924 4.170 0.026 0.000 0.301 112 I C -0.360 175.780 176.117 0.037 0.000 1.163 112 I CA 0.435 61.755 61.300 0.033 0.000 1.629 112 I CB -3.107 34.904 38.000 0.019 0.000 1.530 112 I HN 0.148 8.352 8.210 0.058 0.041 0.755 113 T N 8.831 123.408 114.554 0.038 0.000 3.985 113 T HA 0.048 4.418 4.350 0.034 0.000 0.336 113 T C 0.217 174.942 174.700 0.042 0.000 0.873 113 T CA 1.594 63.720 62.100 0.044 0.000 1.240 113 T CB 0.916 69.825 68.868 0.068 0.000 0.985 113 T HN 0.415 8.666 8.240 0.033 0.009 0.516 114 K N -0.810 119.615 120.400 0.042 0.000 2.567 114 K HA 0.304 4.643 4.320 0.032 0.000 0.199 114 K C -0.118 176.495 176.600 0.021 0.000 1.412 114 K CA -0.480 55.828 56.287 0.035 0.000 1.020 114 K CB 2.303 34.831 32.500 0.045 0.000 1.487 114 K HN -0.311 7.966 8.250 0.044 0.000 0.531 115 S N -0.959 114.752 115.700 0.019 0.000 3.787 115 S HA -0.301 4.177 4.470 0.013 0.000 0.321 115 S C -1.477 173.124 174.600 0.002 0.000 1.119 115 S CA 0.884 59.090 58.200 0.011 0.000 0.918 115 S CB -0.406 62.801 63.200 0.011 0.000 0.913 115 S HN -0.168 8.157 8.310 0.025 0.000 0.506 116 E N -0.213 119.984 120.200 -0.005 0.000 2.152 116 E HA 0.032 4.374 4.350 -0.013 0.000 0.285 116 E C -0.465 176.118 176.600 -0.028 0.000 1.043 116 E CA -0.207 56.182 56.400 -0.017 0.000 0.839 116 E CB -0.214 29.472 29.700 -0.024 0.000 1.069 116 E HN -0.036 8.322 8.360 -0.003 0.000 0.399 117 Q N 1.867 121.652 119.800 -0.025 0.000 2.235 117 Q HA 0.186 4.507 4.340 -0.032 0.000 0.256 117 Q C -0.088 175.890 176.000 -0.036 0.000 0.951 117 Q CA -0.526 55.260 55.803 -0.028 0.000 0.890 117 Q CB 1.112 29.839 28.738 -0.018 0.000 1.279 117 Q HN 0.219 8.477 8.270 -0.019 0.000 0.444 118 K N 0.000 120.374 120.400 -0.044 0.000 2.780 118 K HA 0.000 4.288 4.320 -0.054 0.000 0.191 118 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 118 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 118 K HN 0.000 8.224 8.250 -0.043 0.000 0.543