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 1y4m_1_C DATA FIRST_RESID 46 DATA SEQUENCE NIDTMAKALT TMQEQIDSLA AVVLQNRRGL DMLTAAQGGI cLALDEKcCF DATA SEQUENCE WVN 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.512 175.510 0.003 0.000 1.280 46 N CA 0.000 53.051 53.050 0.003 0.000 0.885 46 N CB 0.000 38.488 38.487 0.002 0.000 1.341 47 I N -0.611 119.961 120.570 0.003 0.000 4.222 47 I HA 0.525 4.695 4.170 0.000 0.000 0.237 47 I C -0.378 175.742 176.117 0.004 0.000 0.983 47 I CA -0.392 60.910 61.300 0.003 0.000 1.516 47 I CB 0.290 38.292 38.000 0.003 0.000 1.243 47 I HN 0.182 nan 8.210 nan 0.000 0.394 48 D N 1.461 121.864 120.400 0.004 0.000 3.508 48 D HA -0.169 4.471 4.640 0.000 0.000 0.232 48 D C 0.630 176.933 176.300 0.004 0.000 1.131 48 D CA 1.051 55.053 54.000 0.005 0.000 1.040 48 D CB -0.467 40.336 40.800 0.005 0.000 0.879 48 D HN 0.774 nan 8.370 nan 0.000 0.407 49 T N -0.414 114.143 114.554 0.004 0.000 2.925 49 T HA 0.096 4.446 4.350 0.000 0.000 0.245 49 T C 1.700 176.403 174.700 0.005 0.000 1.025 49 T CA 0.755 62.857 62.100 0.004 0.000 1.149 49 T CB 0.241 69.111 68.868 0.004 0.000 0.866 49 T HN 0.348 nan 8.240 nan 0.000 0.437 50 M N -0.148 119.455 119.600 0.005 0.000 2.279 50 M HA 0.457 4.937 4.480 0.000 0.000 0.306 50 M C 2.031 178.335 176.300 0.007 0.000 0.965 50 M CA 0.058 55.361 55.300 0.006 0.000 1.038 50 M CB 0.599 33.203 32.600 0.006 0.000 1.636 50 M HN 0.290 nan 8.290 nan 0.000 0.574 51 A N 1.501 124.325 122.820 0.007 0.000 2.239 51 A HA -0.085 4.235 4.320 0.000 0.000 0.209 51 A C 1.945 179.534 177.584 0.009 0.000 1.171 51 A CA 1.068 53.110 52.037 0.008 0.000 0.768 51 A CB -0.411 18.593 19.000 0.007 0.000 0.790 51 A HN 0.495 nan 8.150 nan 0.000 0.478 52 K N -0.235 120.169 120.400 0.008 0.000 2.167 52 K HA 0.270 4.591 4.320 0.000 0.000 0.203 52 K C 1.612 178.217 176.600 0.009 0.000 1.052 52 K CA 1.376 57.667 56.287 0.008 0.000 0.956 52 K CB -0.629 31.875 32.500 0.006 0.000 0.735 52 K HN 0.165 nan 8.250 nan 0.000 0.451 53 A N 1.224 124.050 122.820 0.009 0.000 2.016 53 A HA 0.091 4.411 4.320 0.000 0.000 0.217 53 A C 2.039 179.631 177.584 0.013 0.000 1.162 53 A CA 0.659 52.702 52.037 0.010 0.000 0.662 53 A CB -0.393 18.613 19.000 0.009 0.000 0.812 53 A HN 0.280 nan 8.150 nan 0.000 0.450 54 L N 0.832 122.063 121.223 0.013 0.000 2.109 54 L HA -0.106 4.234 4.340 0.000 0.000 0.207 54 L C 2.708 179.589 176.870 0.019 0.000 1.086 54 L CA 2.766 57.616 54.840 0.016 0.000 0.760 54 L CB -1.361 40.707 42.059 0.015 0.000 0.910 54 L HN 0.628 nan 8.230 nan 0.000 0.437 55 T N -4.530 110.034 114.554 0.016 0.000 2.777 55 T HA -0.203 4.147 4.350 0.000 0.000 0.266 55 T C 1.943 176.654 174.700 0.018 0.000 1.040 55 T CA 1.801 63.912 62.100 0.017 0.000 1.141 55 T CB -0.884 67.992 68.868 0.014 0.000 0.868 55 T HN 0.284 nan 8.240 nan 0.000 0.444 56 T N 0.850 115.413 114.554 0.015 0.000 2.788 56 T HA 0.002 4.352 4.350 0.000 0.000 0.268 56 T C 2.024 176.734 174.700 0.016 0.000 1.044 56 T CA 1.336 63.444 62.100 0.013 0.000 1.139 56 T CB -0.600 68.274 68.868 0.010 0.000 0.867 56 T HN 0.419 nan 8.240 nan 0.000 0.454 57 M N 0.271 119.883 119.600 0.019 0.000 2.175 57 M HA -0.021 4.459 4.480 0.000 0.000 0.264 57 M C 2.500 178.821 176.300 0.035 0.000 1.063 57 M CA 1.499 56.813 55.300 0.024 0.000 1.119 57 M CB -0.265 32.350 32.600 0.025 0.000 1.377 57 M HN 0.211 nan 8.290 nan 0.000 0.415 58 Q N 0.998 120.821 119.800 0.038 0.000 2.124 58 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 58 Q C 1.553 177.584 176.000 0.052 0.000 0.977 58 Q CA 1.819 57.654 55.803 0.054 0.000 0.850 58 Q CB -0.067 28.700 28.738 0.047 0.000 0.901 58 Q HN 0.532 nan 8.270 nan 0.000 0.429 59 E N -0.358 119.863 120.200 0.035 0.000 2.077 59 E HA -0.230 4.120 4.350 0.000 0.000 0.193 59 E C 2.156 178.767 176.600 0.019 0.000 0.989 59 E CA 1.311 57.727 56.400 0.027 0.000 0.800 59 E CB -0.108 29.602 29.700 0.017 0.000 0.746 59 E HN 0.486 nan 8.360 nan 0.000 0.452 60 Q N 0.154 119.962 119.800 0.015 0.000 2.084 60 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 60 Q C 2.272 178.270 176.000 -0.004 0.000 0.978 60 Q CA 0.914 56.718 55.803 0.002 0.000 0.844 60 Q CB 0.003 28.742 28.738 0.002 0.000 0.898 60 Q HN 0.272 nan 8.270 nan 0.000 0.426 61 I N 1.449 122.033 120.570 0.023 0.000 2.142 61 I HA -0.242 3.928 4.170 0.000 0.000 0.240 61 I C 1.664 177.790 176.117 0.015 0.000 1.078 61 I CA 1.425 62.744 61.300 0.032 0.000 1.343 61 I CB -1.153 36.915 38.000 0.113 0.000 1.046 61 I HN 0.202 nan 8.210 nan 0.000 0.405 62 D N 0.227 120.671 120.400 0.073 0.000 2.123 62 D HA -0.167 4.473 4.640 0.000 0.000 0.196 62 D C 2.362 178.653 176.300 -0.015 0.000 0.992 62 D CA 1.602 55.654 54.000 0.086 0.000 0.833 62 D CB -0.200 40.662 40.800 0.103 0.000 0.954 62 D HN 0.221 nan 8.370 nan 0.000 0.455 63 S N -0.263 115.422 115.700 -0.025 0.000 2.368 63 S HA -0.103 4.367 4.470 0.000 0.000 0.224 63 S C 1.853 176.395 174.600 -0.097 0.000 1.029 63 S CA 0.349 58.519 58.200 -0.049 0.000 0.988 63 S CB -0.254 62.927 63.200 -0.031 0.000 0.838 63 S HN 0.114 nan 8.310 nan 0.000 0.462 64 L N 2.087 123.243 121.223 -0.112 0.000 2.046 64 L HA 0.129 4.469 4.340 0.000 0.000 0.208 64 L C 2.597 179.313 176.870 -0.257 0.000 1.077 64 L CA 2.070 56.820 54.840 -0.150 0.000 0.747 64 L CB -1.344 40.638 42.059 -0.129 0.000 0.896 64 L HN 0.357 nan 8.230 nan 0.000 0.432 65 A N -0.539 122.046 122.820 -0.391 0.000 1.908 65 A HA -0.196 4.124 4.320 0.000 0.000 0.218 65 A C 2.465 179.764 177.584 -0.475 0.000 1.181 65 A CA 2.035 53.640 52.037 -0.721 0.000 0.627 65 A CB -1.199 17.058 19.000 -1.239 0.000 0.818 65 A HN 0.578 nan 8.150 nan 0.000 0.445 66 A N -0.647 122.008 122.820 -0.275 0.000 1.908 66 A HA -0.032 4.288 4.320 0.000 0.000 0.218 66 A C 2.243 179.734 177.584 -0.156 0.000 1.181 66 A CA 1.934 53.871 52.037 -0.168 0.000 0.627 66 A CB -0.929 18.016 19.000 -0.092 0.000 0.818 66 A HN 0.436 nan 8.150 nan 0.000 0.445 67 V N -0.470 119.353 119.914 -0.152 0.000 2.358 67 V HA -0.201 3.919 4.120 0.000 0.000 0.246 67 V C 2.561 178.570 176.094 -0.141 0.000 1.047 67 V CA 1.846 64.073 62.300 -0.122 0.000 1.035 67 V CB -0.748 31.013 31.823 -0.103 0.000 0.658 67 V HN 0.368 nan 8.190 nan 0.000 0.452 68 V N -0.093 119.705 119.914 -0.193 0.000 2.343 68 V HA -0.250 3.870 4.120 0.000 0.000 0.247 68 V C 2.307 178.288 176.094 -0.189 0.000 1.051 68 V CA 1.907 64.090 62.300 -0.195 0.000 1.036 68 V CB -0.550 31.116 31.823 -0.260 0.000 0.654 68 V HN 0.439 nan 8.190 nan 0.000 0.451 69 L N -0.435 120.652 121.223 -0.226 0.000 2.093 69 L HA -0.214 4.127 4.340 0.000 0.000 0.208 69 L C 2.620 179.411 176.870 -0.133 0.000 1.085 69 L CA 1.828 56.555 54.840 -0.187 0.000 0.755 69 L CB -0.554 41.396 42.059 -0.182 0.000 0.904 69 L HN 0.410 nan 8.230 nan 0.000 0.435 70 Q N 0.215 119.945 119.800 -0.115 0.000 2.119 70 Q HA -0.185 4.156 4.340 0.000 0.000 0.201 70 Q C 1.904 177.859 176.000 -0.077 0.000 0.972 70 Q CA 1.363 57.116 55.803 -0.083 0.000 0.847 70 Q CB 0.164 28.859 28.738 -0.071 0.000 0.903 70 Q HN 0.432 nan 8.270 nan 0.000 0.433 71 N N 0.396 119.044 118.700 -0.086 0.000 2.188 71 N HA -0.162 4.579 4.740 0.000 0.000 0.184 71 N C 1.646 177.114 175.510 -0.071 0.000 1.018 71 N CA 1.166 54.173 53.050 -0.072 0.000 0.858 71 N CB -0.270 38.172 38.487 -0.074 0.000 0.989 71 N HN 0.162 nan 8.380 nan 0.000 0.426 72 R N 1.680 122.126 120.500 -0.091 0.000 2.075 72 R HA 0.112 4.452 4.340 0.000 0.000 0.232 72 R C 1.903 178.157 176.300 -0.078 0.000 1.126 72 R CA 1.318 57.363 56.100 -0.092 0.000 0.963 72 R CB -0.298 29.922 30.300 -0.134 0.000 0.858 72 R HN 0.158 nan 8.270 nan 0.000 0.435 73 R N -0.690 119.762 120.500 -0.079 0.000 2.096 73 R HA -0.018 4.322 4.340 0.000 0.000 0.235 73 R C 2.266 178.541 176.300 -0.041 0.000 1.127 73 R CA 1.327 57.392 56.100 -0.058 0.000 0.968 73 R CB -0.619 29.649 30.300 -0.053 0.000 0.861 73 R HN 0.468 nan 8.270 nan 0.000 0.440 74 G N 1.211 109.985 108.800 -0.043 0.000 2.418 74 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 74 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 74 G C 1.447 176.330 174.900 -0.028 0.000 1.158 74 G CA 0.411 45.492 45.100 -0.033 0.000 0.771 74 G HN 0.128 nan 8.290 nan 0.000 0.545 75 L N 0.356 121.560 121.223 -0.032 0.000 2.093 75 L HA -0.025 4.315 4.340 0.000 0.000 0.208 75 L C 2.443 179.302 176.870 -0.018 0.000 1.085 75 L CA 1.031 55.857 54.840 -0.024 0.000 0.755 75 L CB -0.267 41.776 42.059 -0.027 0.000 0.904 75 L HN 0.088 nan 8.230 nan 0.000 0.435 76 D N -0.413 119.974 120.400 -0.021 0.000 2.178 76 D HA -0.206 4.434 4.640 0.000 0.000 0.202 76 D C 2.114 178.410 176.300 -0.007 0.000 0.974 76 D CA 1.141 55.134 54.000 -0.011 0.000 0.841 76 D CB -0.000 40.792 40.800 -0.014 0.000 0.953 76 D HN 0.323 nan 8.370 nan 0.000 0.478 77 M N 0.148 119.741 119.600 -0.012 0.000 2.077 77 M HA -0.134 4.346 4.480 0.000 0.000 0.261 77 M C 1.975 178.271 176.300 -0.006 0.000 1.070 77 M CA 1.261 56.556 55.300 -0.008 0.000 1.125 77 M CB -0.034 32.559 32.600 -0.011 0.000 1.339 77 M HN -0.065 nan 8.290 nan 0.000 0.409 78 L N -0.005 121.213 121.223 -0.009 0.000 2.083 78 L HA -0.144 4.196 4.340 0.000 0.000 0.209 78 L C 1.896 178.764 176.870 -0.004 0.000 1.083 78 L CA 1.740 56.576 54.840 -0.007 0.000 0.752 78 L CB -0.829 41.225 42.059 -0.009 0.000 0.899 78 L HN 0.518 nan 8.230 nan 0.000 0.433 79 T N -3.936 110.617 114.554 -0.003 0.000 3.243 79 T HA 0.405 4.755 4.350 0.000 0.000 0.264 79 T C 1.427 176.130 174.700 0.004 0.000 1.000 79 T CA 0.256 62.356 62.100 0.001 0.000 0.901 79 T CB 0.585 69.454 68.868 0.002 0.000 1.083 79 T HN 0.190 nan 8.240 nan 0.000 0.559 80 A N 1.632 124.454 122.820 0.004 0.000 1.940 80 A HA 0.191 4.511 4.320 0.000 0.000 0.219 80 A C 2.679 180.268 177.584 0.008 0.000 1.176 80 A CA 1.609 53.650 52.037 0.007 0.000 0.631 80 A CB -1.263 17.740 19.000 0.005 0.000 0.814 80 A HN 0.851 nan 8.150 nan 0.000 0.446 81 A N -1.039 121.784 122.820 0.006 0.000 2.070 81 A HA -0.154 4.167 4.320 0.000 0.000 0.220 81 A C 1.860 179.448 177.584 0.007 0.000 1.159 81 A CA 1.529 53.569 52.037 0.006 0.000 0.656 81 A CB -0.356 18.646 19.000 0.004 0.000 0.800 81 A HN 0.690 nan 8.150 nan 0.000 0.453 82 Q N -1.746 118.058 119.800 0.008 0.000 2.198 82 Q HA 0.347 4.687 4.340 0.000 0.000 0.209 82 Q C 0.820 176.828 176.000 0.013 0.000 0.848 82 Q CA 0.230 56.038 55.803 0.009 0.000 0.974 82 Q CB 0.480 29.224 28.738 0.008 0.000 1.115 82 Q HN 0.788 nan 8.270 nan 0.000 0.494 83 G N 0.245 109.053 108.800 0.014 0.000 2.136 83 G HA2 -0.117 3.844 3.960 0.000 0.000 0.242 83 G HA3 -0.117 3.844 3.960 0.000 0.000 0.242 83 G C 0.407 175.322 174.900 0.024 0.000 0.989 83 G CA 0.034 45.146 45.100 0.019 0.000 0.682 83 G HN 0.809 nan 8.290 nan 0.000 0.522 84 G N -1.879 106.932 108.800 0.019 0.000 2.612 84 G HA2 0.187 4.147 3.960 0.000 0.000 0.686 84 G HA3 0.187 4.147 3.960 0.000 0.000 0.686 84 G C 0.518 175.429 174.900 0.018 0.000 1.274 84 G CA -0.077 45.034 45.100 0.020 0.000 0.849 84 G HN 1.238 nan 8.290 nan 0.000 0.595 85 I N 0.326 120.904 120.570 0.013 0.000 2.394 85 I HA -0.031 4.139 4.170 0.000 0.000 0.251 85 I C 2.858 178.987 176.117 0.020 0.000 1.136 85 I CA 2.265 63.571 61.300 0.010 0.000 1.425 85 I CB -0.454 37.546 38.000 -0.001 0.000 1.079 85 I HN 0.668 nan 8.210 nan 0.000 0.425 86 c N -0.211 118.409 118.600 0.034 0.000 2.436 86 c HA -0.129 4.441 4.570 0.000 0.000 0.277 86 c C 2.724 176.836 174.090 0.037 0.000 1.241 86 c CA 0.707 57.064 56.329 0.046 0.000 1.721 86 c CB -1.169 41.387 42.510 0.077 0.000 2.043 86 c HN 0.448 nan 8.230 nan 0.000 0.472 87 L N 0.989 122.234 121.223 0.036 0.000 2.083 87 L HA -0.137 4.204 4.340 0.000 0.000 0.209 87 L C 2.860 179.742 176.870 0.020 0.000 1.083 87 L CA 1.476 56.333 54.840 0.028 0.000 0.752 87 L CB -0.698 41.377 42.059 0.027 0.000 0.899 87 L HN 0.347 nan 8.230 nan 0.000 0.433 88 A N -0.078 122.752 122.820 0.018 0.000 1.978 88 A HA -0.149 4.171 4.320 0.000 0.000 0.220 88 A C 2.088 179.680 177.584 0.012 0.000 1.170 88 A CA 1.403 53.448 52.037 0.013 0.000 0.636 88 A CB -0.557 18.449 19.000 0.010 0.000 0.810 88 A HN 0.428 nan 8.150 nan 0.000 0.448 89 L N -1.180 120.052 121.223 0.015 0.000 2.592 89 L HA 0.051 4.392 4.340 0.000 0.000 0.227 89 L C 0.503 177.382 176.870 0.016 0.000 1.127 89 L CA 0.322 55.170 54.840 0.014 0.000 0.884 89 L CB -0.154 41.914 42.059 0.016 0.000 1.065 89 L HN 0.370 nan 8.230 nan 0.000 0.457 90 D N 1.649 122.059 120.400 0.017 0.000 2.837 90 D HA -0.185 4.455 4.640 0.000 0.000 0.230 90 D C 0.068 176.380 176.300 0.019 0.000 1.152 90 D CA 0.927 54.937 54.000 0.017 0.000 0.736 90 D CB -0.398 40.410 40.800 0.013 0.000 1.084 90 D HN 0.531 nan 8.370 nan 0.000 0.429 91 E N -0.200 120.015 120.200 0.025 0.000 2.359 91 E HA 0.362 4.712 4.350 0.000 0.000 0.266 91 E C 0.008 176.630 176.600 0.037 0.000 0.920 91 E CA -1.019 55.398 56.400 0.028 0.000 0.788 91 E CB 1.681 31.398 29.700 0.028 0.000 1.279 91 E HN 0.033 nan 8.360 nan 0.000 0.438 92 K N 0.642 121.064 120.400 0.037 0.000 2.414 92 K HA 0.054 4.374 4.320 0.000 0.000 0.272 92 K C -0.772 175.870 176.600 0.071 0.000 0.993 92 K CA -0.212 56.102 56.287 0.044 0.000 0.964 92 K CB 0.519 33.039 32.500 0.035 0.000 0.925 92 K HN 0.443 nan 8.250 nan 0.000 0.487 93 c N 5.069 123.728 118.600 0.098 0.000 2.514 93 c HA 0.290 4.861 4.570 0.000 0.000 0.392 93 c C -0.037 174.196 174.090 0.238 0.000 1.294 93 c CA -0.780 55.656 56.329 0.178 0.000 1.957 93 c CB -0.921 41.747 42.510 0.263 0.000 2.541 93 c HN 0.750 nan 8.230 nan 0.000 0.569 94 C N 5.883 125.319 119.300 0.227 0.000 2.347 94 C HA 0.592 5.052 4.460 0.000 0.000 0.353 94 C C -0.149 175.044 174.990 0.338 0.000 1.273 94 C CA -0.427 58.730 59.018 0.233 0.000 1.861 94 C CB -0.949 26.871 27.740 0.134 0.000 2.420 94 C HN 0.777 nan 8.230 nan 0.000 0.542 95 F N 0.941 120.948 119.950 0.095 0.000 2.575 95 F HA 0.494 5.021 4.527 0.000 0.000 0.330 95 F C 0.218 176.163 175.800 0.240 0.000 1.056 95 F CA -1.110 56.970 58.000 0.134 0.000 0.964 95 F CB 0.828 39.882 39.000 0.090 0.000 1.258 95 F HN 0.691 nan 8.300 nan 0.000 0.484 96 W N 2.356 123.714 121.300 0.098 0.000 2.237 96 W HA 0.475 5.135 4.660 0.000 0.000 0.335 96 W C 0.114 176.704 176.519 0.118 0.000 1.230 96 W CA -0.624 56.757 57.345 0.060 0.000 1.253 96 W CB 1.486 30.945 29.460 -0.002 0.000 1.129 96 W HN 0.354 nan 8.180 nan 0.000 0.590 97 V N 1.065 120.615 119.914 -0.606 0.000 3.398 97 V HA 0.201 4.321 4.120 0.000 0.000 0.298 97 V C 0.165 175.737 176.094 -0.870 0.000 1.496 97 V CA 0.085 62.062 62.300 -0.538 0.000 1.044 97 V CB -0.791 30.832 31.823 -0.334 0.000 0.880 97 V HN 0.882 nan 8.190 nan 0.000 0.443 98 N N 0.000 117.591 118.700 -1.849 0.000 0.000 98 N HA 0.000 4.740 4.740 0.000 0.000 0.000 98 N CA 0.000 52.355 53.050 -1.159 0.000 0.000 98 N CB 0.000 38.240 38.487 -0.411 0.000 0.000 98 N HN 0.000 nan 8.380 nan 0.000 0.000