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_B 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 0.004 0.000 1.280 46 N CA 0.000 53.052 53.050 0.003 0.000 0.885 46 N CB 0.000 38.489 38.487 0.003 0.000 1.341 47 I N 0.211 120.783 120.570 0.004 0.000 2.099 47 I HA -0.200 3.969 4.170 -0.000 0.000 0.239 47 I C 1.647 177.767 176.117 0.004 0.000 1.066 47 I CA 1.323 62.625 61.300 0.004 0.000 1.324 47 I CB -0.253 37.749 38.000 0.004 0.000 1.037 47 I HN 0.696 nan 8.210 nan 0.000 0.401 48 D N 0.664 121.066 120.400 0.004 0.000 2.149 48 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 48 D C 2.087 178.390 176.300 0.005 0.000 0.990 48 D CA 1.632 55.635 54.000 0.004 0.000 0.839 48 D CB -0.038 40.764 40.800 0.004 0.000 0.948 48 D HN 0.230 nan 8.370 nan 0.000 0.460 49 T N 0.048 114.605 114.554 0.004 0.000 2.746 49 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 49 T C 2.145 176.849 174.700 0.006 0.000 1.039 49 T CA 1.196 63.299 62.100 0.005 0.000 1.142 49 T CB -0.168 68.703 68.868 0.004 0.000 0.866 49 T HN 0.220 nan 8.240 nan 0.000 0.444 50 M N 0.934 120.537 119.600 0.006 0.000 2.108 50 M HA -0.083 4.397 4.480 -0.000 0.000 0.261 50 M C 2.832 179.136 176.300 0.008 0.000 1.066 50 M CA 1.641 56.945 55.300 0.007 0.000 1.107 50 M CB -0.503 32.101 32.600 0.006 0.000 1.356 50 M HN 0.317 nan 8.290 nan 0.000 0.406 51 A N 0.640 123.464 122.820 0.007 0.000 1.877 51 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 51 A C 2.111 179.700 177.584 0.009 0.000 1.186 51 A CA 1.789 53.831 52.037 0.008 0.000 0.620 51 A CB -0.536 18.468 19.000 0.007 0.000 0.822 51 A HN 0.436 nan 8.150 nan 0.000 0.443 52 K N -0.328 120.076 120.400 0.008 0.000 2.057 52 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 52 K C 2.325 178.930 176.600 0.009 0.000 1.049 52 K CA 1.049 57.341 56.287 0.008 0.000 0.931 52 K CB -0.335 32.169 32.500 0.006 0.000 0.714 52 K HN 0.442 nan 8.250 nan 0.000 0.440 53 A N 1.584 124.409 122.820 0.009 0.000 1.883 53 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 53 A C 2.150 179.741 177.584 0.012 0.000 1.186 53 A CA 1.333 53.376 52.037 0.009 0.000 0.624 53 A CB -0.712 18.293 19.000 0.009 0.000 0.822 53 A HN 0.159 nan 8.150 nan 0.000 0.444 54 L N -0.755 120.476 121.223 0.013 0.000 2.046 54 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 54 L C 2.858 179.739 176.870 0.019 0.000 1.077 54 L CA 1.825 56.675 54.840 0.017 0.000 0.747 54 L CB -0.931 41.138 42.059 0.015 0.000 0.896 54 L HN 0.381 nan 8.230 nan 0.000 0.432 55 T N -1.707 112.857 114.554 0.016 0.000 2.622 55 T HA -0.264 4.086 4.350 -0.000 0.000 0.266 55 T C 1.929 176.639 174.700 0.017 0.000 1.047 55 T CA 2.158 64.268 62.100 0.016 0.000 1.159 55 T CB -0.414 68.462 68.868 0.013 0.000 0.863 55 T HN 0.368 nan 8.240 nan 0.000 0.422 56 T N 1.580 116.142 114.554 0.014 0.000 2.746 56 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 56 T C 2.038 176.746 174.700 0.014 0.000 1.039 56 T CA 1.228 63.335 62.100 0.012 0.000 1.142 56 T CB -0.447 68.426 68.868 0.008 0.000 0.866 56 T HN 0.260 nan 8.240 nan 0.000 0.444 57 M N 0.456 120.066 119.600 0.016 0.000 2.213 57 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 57 M C 2.497 178.815 176.300 0.029 0.000 1.062 57 M CA 1.649 56.961 55.300 0.019 0.000 1.105 57 M CB -0.406 32.206 32.600 0.021 0.000 1.385 57 M HN 0.313 nan 8.290 nan 0.000 0.417 58 Q N 1.288 121.108 119.800 0.034 0.000 2.079 58 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 58 Q C 1.448 177.477 176.000 0.047 0.000 0.974 58 Q CA 1.858 57.690 55.803 0.049 0.000 0.840 58 Q CB -0.165 28.599 28.738 0.044 0.000 0.898 58 Q HN 0.547 nan 8.270 nan 0.000 0.430 59 E N -0.216 120.003 120.200 0.031 0.000 2.150 59 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 59 E C 2.129 178.737 176.600 0.013 0.000 0.985 59 E CA 1.129 57.543 56.400 0.024 0.000 0.814 59 E CB -0.053 29.657 29.700 0.016 0.000 0.752 59 E HN 0.534 nan 8.360 nan 0.000 0.466 60 Q N 0.454 120.259 119.800 0.009 0.000 2.079 60 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 60 Q C 2.294 178.283 176.000 -0.019 0.000 0.974 60 Q CA 0.957 56.756 55.803 -0.007 0.000 0.840 60 Q CB -0.071 28.664 28.738 -0.005 0.000 0.898 60 Q HN 0.331 nan 8.270 nan 0.000 0.430 61 I N 1.149 121.722 120.570 0.005 0.000 2.142 61 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 61 I C 1.659 177.750 176.117 -0.043 0.000 1.078 61 I CA 1.178 62.479 61.300 0.001 0.000 1.343 61 I CB -0.275 37.781 38.000 0.092 0.000 1.046 61 I HN 0.144 nan 8.210 nan 0.000 0.405 62 D N 0.519 120.937 120.400 0.031 0.000 2.144 62 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 62 D C 2.414 178.684 176.300 -0.049 0.000 0.984 62 D CA 1.263 55.284 54.000 0.035 0.000 0.834 62 D CB -0.119 40.737 40.800 0.094 0.000 0.955 62 D HN 0.189 nan 8.370 nan 0.000 0.465 63 S N 0.392 116.067 115.700 -0.042 0.000 2.356 63 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 63 S C 1.872 176.412 174.600 -0.100 0.000 1.032 63 S CA 0.389 58.557 58.200 -0.054 0.000 1.005 63 S CB -0.276 62.903 63.200 -0.035 0.000 0.867 63 S HN 0.159 nan 8.310 nan 0.000 0.449 64 L N 2.007 123.156 121.223 -0.124 0.000 2.046 64 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 64 L C 2.413 179.124 176.870 -0.266 0.000 1.077 64 L CA 1.800 56.542 54.840 -0.162 0.000 0.747 64 L CB -1.042 40.927 42.059 -0.151 0.000 0.896 64 L HN 0.262 nan 8.230 nan 0.000 0.432 65 A N -0.538 122.033 122.820 -0.416 0.000 1.917 65 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 65 A C 2.457 179.806 177.584 -0.391 0.000 1.182 65 A CA 2.034 53.636 52.037 -0.725 0.000 0.633 65 A CB -1.192 17.008 19.000 -1.334 0.000 0.819 65 A HN 0.578 nan 8.150 nan 0.000 0.448 66 A N -0.640 122.051 122.820 -0.216 0.000 1.902 66 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 66 A C 2.233 179.757 177.584 -0.100 0.000 1.181 66 A CA 1.844 53.818 52.037 -0.104 0.000 0.623 66 A CB -0.923 18.044 19.000 -0.054 0.000 0.818 66 A HN 0.436 nan 8.150 nan 0.000 0.443 67 V N -0.360 119.486 119.914 -0.114 0.000 2.358 67 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 67 V C 2.559 178.591 176.094 -0.104 0.000 1.047 67 V CA 1.915 64.159 62.300 -0.092 0.000 1.035 67 V CB -0.847 30.924 31.823 -0.087 0.000 0.658 67 V HN 0.369 nan 8.190 nan 0.000 0.452 68 V N -0.038 119.783 119.914 -0.154 0.000 2.295 68 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 68 V C 2.323 178.347 176.094 -0.116 0.000 1.049 68 V CA 1.978 64.186 62.300 -0.153 0.000 1.024 68 V CB -0.592 31.089 31.823 -0.237 0.000 0.648 68 V HN 0.443 nan 8.190 nan 0.000 0.447 69 L N -0.361 120.794 121.223 -0.114 0.000 2.083 69 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 69 L C 2.625 179.472 176.870 -0.037 0.000 1.083 69 L CA 1.889 56.701 54.840 -0.047 0.000 0.752 69 L CB -0.591 41.468 42.059 0.002 0.000 0.899 69 L HN 0.415 nan 8.230 nan 0.000 0.433 70 Q N 0.261 120.034 119.800 -0.044 0.000 2.119 70 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 70 Q C 1.964 177.941 176.000 -0.037 0.000 0.972 70 Q CA 1.427 57.211 55.803 -0.033 0.000 0.847 70 Q CB 0.142 28.860 28.738 -0.032 0.000 0.903 70 Q HN 0.431 nan 8.270 nan 0.000 0.433 71 N N 0.417 119.088 118.700 -0.049 0.000 2.166 71 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 71 N C 1.654 177.137 175.510 -0.046 0.000 1.019 71 N CA 1.249 54.271 53.050 -0.046 0.000 0.856 71 N CB -0.299 38.156 38.487 -0.054 0.000 0.993 71 N HN 0.161 nan 8.380 nan 0.000 0.426 72 R N 1.646 122.115 120.500 -0.053 0.000 2.081 72 R HA 0.098 4.438 4.340 -0.000 0.000 0.235 72 R C 1.887 178.157 176.300 -0.049 0.000 1.131 72 R CA 1.337 57.401 56.100 -0.059 0.000 0.960 72 R CB -0.277 29.980 30.300 -0.071 0.000 0.856 72 R HN 0.179 nan 8.270 nan 0.000 0.436 73 R N -0.776 119.702 120.500 -0.036 0.000 2.115 73 R HA 0.005 4.345 4.340 -0.000 0.000 0.230 73 R C 2.263 178.549 176.300 -0.024 0.000 1.111 73 R CA 1.264 57.348 56.100 -0.026 0.000 0.976 73 R CB -0.555 29.737 30.300 -0.014 0.000 0.870 73 R HN 0.460 nan 8.270 nan 0.000 0.445 74 G N 1.210 109.995 108.800 -0.026 0.000 2.421 74 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 74 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 74 G C 1.440 176.325 174.900 -0.024 0.000 1.171 74 G CA 0.367 45.453 45.100 -0.023 0.000 0.775 74 G HN 0.123 nan 8.290 nan 0.000 0.543 75 L N 0.345 121.549 121.223 -0.030 0.000 2.093 75 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 75 L C 2.417 179.269 176.870 -0.030 0.000 1.085 75 L CA 0.947 55.769 54.840 -0.030 0.000 0.755 75 L CB -0.252 41.785 42.059 -0.037 0.000 0.904 75 L HN 0.087 nan 8.230 nan 0.000 0.435 76 D N -0.425 119.955 120.400 -0.034 0.000 2.178 76 D HA -0.205 4.434 4.640 -0.000 0.000 0.202 76 D C 2.121 178.410 176.300 -0.020 0.000 0.974 76 D CA 1.124 55.105 54.000 -0.031 0.000 0.841 76 D CB 0.027 40.805 40.800 -0.036 0.000 0.953 76 D HN 0.307 nan 8.370 nan 0.000 0.478 77 M N 0.065 119.654 119.600 -0.017 0.000 2.099 77 M HA -0.103 4.376 4.480 -0.000 0.000 0.262 77 M C 1.856 178.150 176.300 -0.011 0.000 1.067 77 M CA 1.162 56.455 55.300 -0.012 0.000 1.124 77 M CB 0.004 32.598 32.600 -0.011 0.000 1.353 77 M HN -0.068 nan 8.290 nan 0.000 0.410 78 L N 0.064 121.279 121.223 -0.014 0.000 2.265 78 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 78 L C 1.537 178.401 176.870 -0.011 0.000 1.117 78 L CA 1.484 56.316 54.840 -0.012 0.000 0.782 78 L CB -0.766 41.284 42.059 -0.014 0.000 0.914 78 L HN 0.525 nan 8.230 nan 0.000 0.441 79 T N -5.099 109.447 114.554 -0.013 0.000 3.296 79 T HA 0.416 4.766 4.350 -0.000 0.000 0.285 79 T C 1.390 176.084 174.700 -0.009 0.000 1.014 79 T CA 0.241 62.334 62.100 -0.011 0.000 0.920 79 T CB 0.712 69.572 68.868 -0.014 0.000 1.143 79 T HN 0.124 nan 8.240 nan 0.000 0.522 80 A N 1.712 124.527 122.820 -0.008 0.000 1.917 80 A HA 0.207 4.527 4.320 -0.000 0.000 0.219 80 A C 2.651 180.234 177.584 -0.003 0.000 1.182 80 A CA 1.747 53.781 52.037 -0.005 0.000 0.633 80 A CB -1.253 17.744 19.000 -0.004 0.000 0.819 80 A HN 0.870 nan 8.150 nan 0.000 0.448 81 A N -1.427 121.391 122.820 -0.003 0.000 2.070 81 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 81 A C 1.892 179.476 177.584 -0.001 0.000 1.159 81 A CA 1.732 53.769 52.037 -0.001 0.000 0.656 81 A CB -0.281 18.718 19.000 -0.002 0.000 0.800 81 A HN 0.523 nan 8.150 nan 0.000 0.453 82 Q N -1.612 118.187 119.800 -0.002 0.000 2.280 82 Q HA 0.361 4.701 4.340 -0.000 0.000 0.201 82 Q C 1.004 177.003 176.000 -0.001 0.000 0.890 82 Q CA 0.723 56.525 55.803 -0.002 0.000 0.947 82 Q CB 0.411 29.146 28.738 -0.004 0.000 1.081 82 Q HN 0.863 nan 8.270 nan 0.000 0.502 83 G N -1.200 107.600 108.800 -0.001 0.000 2.141 83 G HA2 0.024 3.984 3.960 -0.000 0.000 0.231 83 G HA3 0.024 3.984 3.960 -0.000 0.000 0.231 83 G C 0.427 175.325 174.900 -0.004 0.000 0.984 83 G CA -0.101 44.999 45.100 0.001 0.000 0.660 83 G HN 0.903 nan 8.290 nan 0.000 0.525 84 G N -1.738 107.056 108.800 -0.010 0.000 2.555 84 G HA2 0.200 4.160 3.960 -0.000 0.000 0.686 84 G HA3 0.200 4.160 3.960 -0.000 0.000 0.686 84 G C 0.510 175.394 174.900 -0.026 0.000 1.275 84 G CA -0.047 45.040 45.100 -0.021 0.000 0.871 84 G HN 1.290 nan 8.290 nan 0.000 0.603 85 I N 0.249 120.796 120.570 -0.038 0.000 2.394 85 I HA -0.028 4.142 4.170 -0.000 0.000 0.251 85 I C 2.798 178.894 176.117 -0.035 0.000 1.136 85 I CA 2.338 63.616 61.300 -0.036 0.000 1.425 85 I CB -0.389 37.585 38.000 -0.044 0.000 1.079 85 I HN 0.664 nan 8.210 nan 0.000 0.425 86 c N -0.216 118.356 118.600 -0.046 0.000 2.453 86 c HA -0.101 4.469 4.570 -0.000 0.000 0.277 86 c C 2.713 176.795 174.090 -0.013 0.000 1.262 86 c CA 0.652 56.960 56.329 -0.035 0.000 1.718 86 c CB -1.105 41.374 42.510 -0.052 0.000 2.031 86 c HN 0.459 nan 8.230 nan 0.000 0.480 87 L N 0.798 122.015 121.223 -0.009 0.000 2.093 87 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 87 L C 2.844 179.713 176.870 -0.002 0.000 1.085 87 L CA 1.437 56.278 54.840 0.001 0.000 0.755 87 L CB -0.658 41.404 42.059 0.004 0.000 0.904 87 L HN 0.339 nan 8.230 nan 0.000 0.435 88 A N -0.125 122.691 122.820 -0.007 0.000 1.933 88 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 88 A C 2.158 179.738 177.584 -0.006 0.000 1.175 88 A CA 1.268 53.301 52.037 -0.007 0.000 0.628 88 A CB -0.550 18.444 19.000 -0.010 0.000 0.814 88 A HN 0.382 nan 8.150 nan 0.000 0.444 89 L N -1.320 119.898 121.223 -0.008 0.000 2.478 89 L HA -0.049 4.291 4.340 -0.000 0.000 0.223 89 L C 0.675 177.545 176.870 -0.001 0.000 1.140 89 L CA 0.803 55.639 54.840 -0.006 0.000 0.842 89 L CB -0.323 41.730 42.059 -0.010 0.000 0.953 89 L HN 0.531 nan 8.230 nan 0.000 0.452 90 D N 1.017 121.418 120.400 0.001 0.000 2.746 90 D HA -0.190 4.450 4.640 -0.000 0.000 0.236 90 D C -0.150 176.155 176.300 0.009 0.000 1.129 90 D CA 0.727 54.730 54.000 0.006 0.000 0.691 90 D CB -0.501 40.302 40.800 0.005 0.000 1.077 90 D HN 0.534 nan 8.370 nan 0.000 0.432 91 E N -0.366 119.839 120.200 0.010 0.000 2.392 91 E HA 0.323 4.673 4.350 -0.000 0.000 0.269 91 E C -0.228 176.387 176.600 0.026 0.000 0.924 91 E CA -1.294 55.115 56.400 0.015 0.000 0.784 91 E CB 1.239 30.945 29.700 0.011 0.000 1.292 91 E HN 0.110 nan 8.360 nan 0.000 0.447 92 K N 0.957 121.379 120.400 0.036 0.000 2.412 92 K HA 0.094 4.414 4.320 -0.000 0.000 0.281 92 K C -0.578 176.061 176.600 0.066 0.000 1.027 92 K CA -0.269 56.054 56.287 0.060 0.000 0.989 92 K CB 0.567 33.103 32.500 0.060 0.000 0.935 92 K HN 0.466 nan 8.250 nan 0.000 0.475 93 c N 4.572 123.231 118.600 0.098 0.000 2.605 93 c HA 0.302 4.872 4.570 -0.000 0.000 0.404 93 c C 0.011 174.167 174.090 0.111 0.000 1.284 93 c CA -0.627 55.725 56.329 0.039 0.000 2.199 93 c CB -0.454 42.034 42.510 -0.036 0.000 2.647 93 c HN 0.837 nan 8.230 nan 0.000 0.604 94 C N 4.437 123.733 119.300 -0.007 0.000 2.329 94 C HA 0.672 5.132 4.460 -0.000 0.000 0.329 94 C C -0.390 174.603 174.990 0.005 0.000 1.275 94 C CA -0.464 58.611 59.018 0.095 0.000 1.726 94 C CB -0.646 27.134 27.740 0.066 0.000 2.291 94 C HN 0.785 nan 8.230 nan 0.000 0.514 95 F N 0.529 120.532 119.950 0.088 0.000 2.556 95 F HA 0.520 5.047 4.527 -0.000 0.000 0.327 95 F C -0.320 175.592 175.800 0.186 0.000 1.059 95 F CA -0.627 57.440 58.000 0.111 0.000 0.953 95 F CB 1.394 40.429 39.000 0.058 0.000 1.227 95 F HN 0.614 nan 8.300 nan 0.000 0.478 96 W N 3.484 124.904 121.300 0.199 0.000 2.533 96 W HA 0.695 5.355 4.660 -0.000 0.000 0.291 96 W C -2.074 174.508 176.519 0.104 0.000 1.013 96 W CA -0.758 56.655 57.345 0.113 0.000 1.436 96 W CB 1.212 30.707 29.460 0.059 0.000 1.291 96 W HN 0.189 nan 8.180 nan 0.000 0.396 97 V N 6.787 126.586 119.914 -0.191 0.000 2.448 97 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 97 V C -0.109 175.709 176.094 -0.460 0.000 1.025 97 V CA -0.863 61.318 62.300 -0.198 0.000 0.859 97 V CB 1.181 32.958 31.823 -0.077 0.000 0.988 97 V HN 0.724 nan 8.190 nan 0.000 0.431 98 N N 0.000 118.442 118.700 -0.430 0.000 0.000 98 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 98 N CA 0.000 52.809 53.050 -0.402 0.000 0.000 98 N CB 0.000 38.333 38.487 -0.257 0.000 0.000 98 N HN 0.000 nan 8.380 nan 0.000 0.000