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 2pxl_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDLNDFLEQX XXXXXXXXXX XXKVLVRXEA IINSXTXKER AKPEIIKGSR DATA SEQUENCE KRRIAAGSGX QVQDVNRLLK QFDDXQRXXK K 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.930 175.800 0.216 0.000 0.967 1 F CA 0.000 58.070 58.000 0.117 0.000 1.383 1 F CB 0.000 39.044 39.000 0.073 0.000 1.145 2 D N 3.777 124.041 120.400 -0.227 0.000 2.616 2 D HA 0.337 4.977 4.640 0.000 0.000 0.260 2 D C 0.928 176.983 176.300 -0.408 0.000 1.158 2 D CA -0.567 53.329 54.000 -0.175 0.000 1.085 2 D CB 0.567 41.296 40.800 -0.118 0.000 1.222 2 D HN 0.493 nan 8.370 nan 0.000 0.626 3 L N -0.185 120.701 121.223 -0.561 0.000 2.549 3 L HA -0.064 4.276 4.340 0.000 0.000 0.229 3 L C 1.673 178.426 176.870 -0.195 0.000 1.158 3 L CA 0.469 54.973 54.840 -0.559 0.000 0.842 3 L CB -0.578 41.123 42.059 -0.597 0.000 0.952 3 L HN 0.306 nan 8.230 nan 0.000 0.452 4 N N 0.115 118.711 118.700 -0.174 0.000 2.124 4 N HA -0.144 4.596 4.740 0.000 0.000 0.188 4 N C 1.290 176.785 175.510 -0.025 0.000 1.045 4 N CA 1.435 54.437 53.050 -0.081 0.000 0.846 4 N CB -0.193 38.257 38.487 -0.062 0.000 1.020 4 N HN 0.314 nan 8.380 nan 0.000 0.432 5 D N 0.859 121.245 120.400 -0.022 0.000 2.133 5 D HA -0.178 4.462 4.640 0.000 0.000 0.195 5 D C 1.718 178.161 176.300 0.238 0.000 0.997 5 D CA 0.675 54.756 54.000 0.134 0.000 0.840 5 D CB -0.567 40.416 40.800 0.305 0.000 0.947 5 D HN 0.182 nan 8.370 nan 0.000 0.452 6 F N 1.494 121.428 119.950 -0.027 0.000 2.333 6 F HA -0.126 4.401 4.527 0.000 0.000 0.300 6 F C 1.983 177.841 175.800 0.095 0.000 1.083 6 F CA 0.470 58.571 58.000 0.168 0.000 1.395 6 F CB -0.131 38.970 39.000 0.169 0.000 1.056 6 F HN -0.116 nan 8.300 nan 0.000 0.529 7 L N 0.327 121.542 121.223 -0.013 0.000 2.156 7 L HA -0.072 4.268 4.340 0.000 0.000 0.208 7 L C 2.122 178.934 176.870 -0.097 0.000 1.095 7 L CA 1.723 56.498 54.840 -0.108 0.000 0.770 7 L CB -0.865 41.163 42.059 -0.053 0.000 0.914 7 L HN -0.021 nan 8.230 nan 0.000 0.439 8 E N -0.055 120.129 120.200 -0.026 0.000 2.208 8 E HA -0.083 4.267 4.350 0.000 0.000 0.193 8 E C 0.914 177.500 176.600 -0.023 0.000 0.988 8 E CA 0.380 56.774 56.400 -0.010 0.000 0.828 8 E CB -0.126 29.594 29.700 0.033 0.000 0.763 8 E HN 0.677 nan 8.360 nan 0.000 0.478 24 V N 0.433 120.348 119.914 0.002 0.000 3.041 24 V HA 0.338 4.458 4.120 0.000 0.000 0.260 24 V C 2.788 178.882 176.094 -0.001 0.000 1.105 24 V CA 2.283 64.587 62.300 0.006 0.000 1.125 24 V CB -0.627 31.205 31.823 0.016 0.000 0.730 24 V HN 0.984 nan 8.190 nan 0.000 0.479 25 L N -0.399 120.817 121.223 -0.012 0.000 2.012 25 L HA 0.012 4.352 4.340 0.000 0.000 0.210 25 L C 2.968 179.821 176.870 -0.029 0.000 1.073 25 L CA 3.222 58.044 54.840 -0.031 0.000 0.748 25 L CB -1.815 40.220 42.059 -0.040 0.000 0.891 25 L HN 0.781 nan 8.230 nan 0.000 0.431 26 V N 0.256 120.158 119.914 -0.020 0.000 2.317 26 V HA -0.060 4.060 4.120 0.000 0.000 0.251 26 V C 2.294 178.379 176.094 -0.014 0.000 1.065 26 V CA 3.873 66.162 62.300 -0.018 0.000 1.049 26 V CB -1.584 30.232 31.823 -0.012 0.000 0.651 26 V HN 1.058 nan 8.190 nan 0.000 0.450 30 A N 1.840 124.650 122.820 -0.017 0.000 1.908 30 A HA -0.117 4.203 4.320 0.000 0.000 0.218 30 A C 2.032 179.609 177.584 -0.011 0.000 1.181 30 A CA 1.582 53.611 52.037 -0.013 0.000 0.627 30 A CB -0.659 18.336 19.000 -0.009 0.000 0.818 30 A HN 0.335 nan 8.150 nan 0.000 0.445 31 I N -0.422 120.146 120.570 -0.004 0.000 2.142 31 I HA -0.271 3.899 4.170 0.000 0.000 0.240 31 I C 2.275 178.385 176.117 -0.012 0.000 1.078 31 I CA 1.552 62.851 61.300 -0.001 0.000 1.343 31 I CB -0.344 37.664 38.000 0.014 0.000 1.046 31 I HN 0.298 nan 8.210 nan 0.000 0.405 32 I N 0.708 121.270 120.570 -0.014 0.000 2.361 32 I HA -0.264 3.906 4.170 0.000 0.000 0.251 32 I C 1.775 177.870 176.117 -0.036 0.000 1.133 32 I CA 1.022 62.303 61.300 -0.031 0.000 1.413 32 I CB -0.518 37.464 38.000 -0.029 0.000 1.073 32 I HN 0.296 nan 8.210 nan 0.000 0.424 33 N N 0.518 119.201 118.700 -0.028 0.000 2.571 33 N HA 0.003 4.743 4.740 0.000 0.000 0.189 33 N C 0.536 176.032 175.510 -0.024 0.000 1.154 33 N CA 0.407 53.441 53.050 -0.027 0.000 0.907 33 N CB 0.132 38.606 38.487 -0.023 0.000 0.977 33 N HN 0.219 nan 8.380 nan 0.000 0.449 39 E N 1.673 121.840 120.200 -0.056 0.000 2.152 39 E HA -0.042 4.308 4.350 0.000 0.000 0.192 39 E C 1.636 178.168 176.600 -0.114 0.000 0.983 39 E CA 0.889 57.246 56.400 -0.072 0.000 0.818 39 E CB 0.119 29.781 29.700 -0.064 0.000 0.758 39 E HN 0.171 nan 8.360 nan 0.000 0.467 40 R N 0.184 120.614 120.500 -0.117 0.000 2.189 40 R HA 0.042 4.382 4.340 0.000 0.000 0.218 40 R C 2.043 178.242 176.300 -0.168 0.000 1.074 40 R CA 0.929 56.930 56.100 -0.166 0.000 0.991 40 R CB 0.034 30.258 30.300 -0.126 0.000 0.883 40 R HN 0.061 nan 8.270 nan 0.000 0.457 41 A N 0.789 123.546 122.820 -0.105 0.000 1.997 41 A HA 0.039 4.359 4.320 0.000 0.000 0.212 41 A C 1.200 178.753 177.584 -0.052 0.000 1.178 41 A CA 0.500 52.494 52.037 -0.073 0.000 0.698 41 A CB 0.347 19.321 19.000 -0.043 0.000 0.842 41 A HN 0.037 nan 8.150 nan 0.000 0.458 42 K N 0.057 120.425 120.400 -0.052 0.000 2.877 42 K HA 0.302 4.622 4.320 0.000 0.000 0.176 42 K C -2.373 174.206 176.600 -0.036 0.000 1.075 42 K CA -1.799 54.473 56.287 -0.025 0.000 0.939 42 K CB 0.928 33.419 32.500 -0.015 0.000 1.237 42 K HN -0.004 nan 8.250 nan 0.000 0.607 43 P HA -0.280 nan 4.420 nan 0.000 0.218 43 P C 0.858 178.151 177.300 -0.013 0.000 1.147 43 P CA 1.316 64.371 63.100 -0.075 0.000 0.827 43 P CB 0.209 31.854 31.700 -0.092 0.000 0.778 44 E N 0.477 120.686 120.200 0.015 0.000 2.204 44 E HA -0.165 4.185 4.350 0.000 0.000 0.194 44 E C 1.867 178.469 176.600 0.004 0.000 0.989 44 E CA 1.146 57.557 56.400 0.019 0.000 0.824 44 E CB -1.238 28.476 29.700 0.024 0.000 0.756 44 E HN 0.406 nan 8.360 nan 0.000 0.477 45 I N -0.658 119.908 120.570 -0.006 0.000 3.241 45 I HA 0.080 4.250 4.170 0.000 0.000 0.280 45 I C 0.762 176.872 176.117 -0.012 0.000 1.320 45 I CA 0.220 61.515 61.300 -0.009 0.000 1.413 45 I CB -0.333 37.659 38.000 -0.013 0.000 1.060 45 I HN -0.131 nan 8.210 nan 0.000 0.500 46 I N 3.685 124.246 120.570 -0.014 0.000 2.269 46 I HA 0.217 4.388 4.170 0.000 0.000 0.293 46 I C 0.231 176.344 176.117 -0.006 0.000 1.106 46 I CA -0.156 61.134 61.300 -0.016 0.000 1.248 46 I CB -0.034 37.951 38.000 -0.026 0.000 1.444 46 I HN 0.177 nan 8.210 nan 0.000 0.497 47 K N 3.627 124.024 120.400 -0.005 0.000 2.531 47 K HA 0.482 4.802 4.320 0.000 0.000 0.265 47 K C 1.346 177.945 176.600 -0.002 0.000 1.045 47 K CA -0.434 55.852 56.287 -0.001 0.000 1.040 47 K CB -0.158 32.341 32.500 -0.001 0.000 1.436 47 K HN 0.430 nan 8.250 nan 0.000 0.571 48 G N 0.694 109.494 108.800 -0.000 0.000 2.586 48 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 48 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 48 G C 1.658 176.557 174.900 -0.002 0.000 1.216 48 G CA 1.947 47.047 45.100 0.000 0.000 0.786 48 G HN 0.504 nan 8.290 nan 0.000 0.583 49 S N 0.098 115.796 115.700 -0.002 0.000 2.365 49 S HA -0.152 4.318 4.470 0.000 0.000 0.225 49 S C 2.520 177.117 174.600 -0.005 0.000 1.039 49 S CA 1.818 60.016 58.200 -0.003 0.000 1.033 49 S CB -0.251 62.947 63.200 -0.004 0.000 0.887 49 S HN 0.459 nan 8.310 nan 0.000 0.447 50 R N 0.647 121.143 120.500 -0.007 0.000 2.081 50 R HA -0.012 4.328 4.340 0.000 0.000 0.235 50 R C 2.594 178.889 176.300 -0.009 0.000 1.131 50 R CA 1.626 57.720 56.100 -0.010 0.000 0.960 50 R CB -0.229 30.063 30.300 -0.014 0.000 0.856 50 R HN 0.408 nan 8.270 nan 0.000 0.436 51 K N 0.266 120.662 120.400 -0.007 0.000 2.044 51 K HA -0.171 4.149 4.320 0.000 0.000 0.210 51 K C 2.167 178.765 176.600 -0.003 0.000 1.049 51 K CA 1.503 57.788 56.287 -0.004 0.000 0.927 51 K CB -0.127 32.373 32.500 -0.000 0.000 0.713 51 K HN 0.189 nan 8.250 nan 0.000 0.443 52 R N 0.462 120.960 120.500 -0.002 0.000 2.081 52 R HA -0.123 4.217 4.340 0.000 0.000 0.235 52 R C 2.478 178.776 176.300 -0.003 0.000 1.131 52 R CA 1.089 57.188 56.100 -0.002 0.000 0.960 52 R CB -0.375 29.924 30.300 -0.001 0.000 0.856 52 R HN 0.224 nan 8.270 nan 0.000 0.436 53 R N 1.176 121.673 120.500 -0.005 0.000 2.083 53 R HA -0.132 4.208 4.340 0.000 0.000 0.237 53 R C 2.294 178.589 176.300 -0.007 0.000 1.137 53 R CA 1.534 57.630 56.100 -0.007 0.000 0.951 53 R CB -0.277 30.018 30.300 -0.009 0.000 0.851 53 R HN 0.176 nan 8.270 nan 0.000 0.434 54 I N 0.621 121.185 120.570 -0.009 0.000 2.113 54 I HA -0.287 3.883 4.170 0.000 0.000 0.238 54 I C 2.677 178.791 176.117 -0.006 0.000 1.070 54 I CA 1.395 62.689 61.300 -0.010 0.000 1.332 54 I CB -0.603 37.389 38.000 -0.012 0.000 1.044 54 I HN 0.273 nan 8.210 nan 0.000 0.402 55 A N 0.938 123.756 122.820 -0.003 0.000 1.881 55 A HA -0.336 3.984 4.320 0.000 0.000 0.219 55 A C 2.508 180.092 177.584 -0.000 0.000 1.215 55 A CA 2.795 54.833 52.037 0.000 0.000 0.648 55 A CB -1.216 17.785 19.000 0.002 0.000 0.832 55 A HN 0.507 nan 8.150 nan 0.000 0.455 56 A N -1.009 121.810 122.820 -0.002 0.000 1.930 56 A HA 0.172 4.492 4.320 0.000 0.000 0.217 56 A C 2.446 180.028 177.584 -0.003 0.000 1.175 56 A CA 1.885 53.920 52.037 -0.002 0.000 0.627 56 A CB -1.402 17.597 19.000 -0.002 0.000 0.815 56 A HN 0.908 nan 8.150 nan 0.000 0.443 57 G N -0.203 108.594 108.800 -0.005 0.000 2.450 57 G HA2 -0.120 3.840 3.960 0.000 0.000 0.220 57 G HA3 -0.120 3.840 3.960 0.000 0.000 0.220 57 G C 1.444 176.340 174.900 -0.006 0.000 1.130 57 G CA 1.528 46.625 45.100 -0.006 0.000 0.760 57 G HN 1.005 nan 8.290 nan 0.000 0.557 58 S N -0.354 115.343 115.700 -0.005 0.000 2.588 58 S HA 0.518 4.988 4.470 0.000 0.000 0.245 58 S C 1.066 175.665 174.600 -0.002 0.000 1.021 58 S CA 0.501 58.698 58.200 -0.004 0.000 1.006 58 S CB -0.015 63.183 63.200 -0.004 0.000 0.830 58 S HN 1.435 nan 8.310 nan 0.000 0.468 62 V N 2.965 122.884 119.914 0.008 0.000 2.324 62 V HA -0.375 3.745 4.120 0.000 0.000 0.250 62 V C 2.046 178.147 176.094 0.012 0.000 1.060 62 V CA 2.730 65.035 62.300 0.008 0.000 1.042 62 V CB -0.768 31.058 31.823 0.006 0.000 0.650 62 V HN 0.873 nan 8.190 nan 0.000 0.450 63 Q N -0.201 119.607 119.800 0.012 0.000 2.152 63 Q HA -0.275 4.065 4.340 0.000 0.000 0.206 63 Q C 1.681 177.693 176.000 0.020 0.000 0.985 63 Q CA 2.237 58.049 55.803 0.015 0.000 0.863 63 Q CB -0.552 28.194 28.738 0.014 0.000 0.904 63 Q HN 0.582 nan 8.270 nan 0.000 0.422 64 D N 0.817 121.229 120.400 0.020 0.000 2.117 64 D HA -0.100 4.540 4.640 0.000 0.000 0.198 64 D C 2.185 178.504 176.300 0.032 0.000 0.982 64 D CA 1.372 55.387 54.000 0.026 0.000 0.828 64 D CB -0.022 40.791 40.800 0.022 0.000 0.967 64 D HN 0.164 nan 8.370 nan 0.000 0.464 65 V N 2.330 122.259 119.914 0.025 0.000 2.287 65 V HA -0.254 3.866 4.120 0.000 0.000 0.248 65 V C 2.170 178.283 176.094 0.033 0.000 1.053 65 V CA 1.492 63.807 62.300 0.025 0.000 1.027 65 V CB -0.509 31.322 31.823 0.013 0.000 0.646 65 V HN 0.196 nan 8.190 nan 0.000 0.447 66 N N 0.397 119.114 118.700 0.028 0.000 2.104 66 N HA -0.228 4.512 4.740 0.000 0.000 0.190 66 N C 2.114 177.650 175.510 0.043 0.000 1.024 66 N CA 2.260 55.328 53.050 0.031 0.000 0.853 66 N CB -0.380 38.122 38.487 0.024 0.000 1.008 66 N HN 0.616 nan 8.380 nan 0.000 0.424 67 R N 2.051 122.578 120.500 0.045 0.000 2.083 67 R HA -0.029 4.311 4.340 0.000 0.000 0.237 67 R C 2.236 178.585 176.300 0.082 0.000 1.137 67 R CA 1.135 57.269 56.100 0.055 0.000 0.951 67 R CB -1.512 28.819 30.300 0.051 0.000 0.851 67 R HN 0.170 nan 8.270 nan 0.000 0.434 68 L N 0.642 121.919 121.223 0.090 0.000 2.012 68 L HA -0.077 4.263 4.340 0.000 0.000 0.210 68 L C 2.400 179.358 176.870 0.146 0.000 1.073 68 L CA 2.078 56.999 54.840 0.136 0.000 0.748 68 L CB -0.931 41.194 42.059 0.109 0.000 0.891 68 L HN 0.478 nan 8.230 nan 0.000 0.431 69 L N -0.206 121.076 121.223 0.097 0.000 2.093 69 L HA -0.222 4.118 4.340 0.000 0.000 0.208 69 L C 2.585 179.524 176.870 0.115 0.000 1.085 69 L CA 1.198 56.101 54.840 0.106 0.000 0.755 69 L CB -0.555 41.542 42.059 0.063 0.000 0.904 69 L HN 0.218 nan 8.230 nan 0.000 0.435 70 K N 0.366 120.812 120.400 0.077 0.000 2.009 70 K HA -0.212 4.108 4.320 0.000 0.000 0.210 70 K C 2.093 178.714 176.600 0.035 0.000 1.049 70 K CA 1.690 58.006 56.287 0.048 0.000 0.929 70 K CB -0.201 32.324 32.500 0.041 0.000 0.714 70 K HN 0.286 nan 8.250 nan 0.000 0.440 71 Q N -0.925 118.916 119.800 0.068 0.000 1.993 71 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 71 Q C 2.056 178.013 176.000 -0.072 0.000 0.984 71 Q CA 1.860 57.701 55.803 0.063 0.000 0.837 71 Q CB -0.415 28.435 28.738 0.187 0.000 0.902 71 Q HN 0.413 nan 8.270 nan 0.000 0.423 72 F N 2.220 121.980 119.950 -0.317 0.000 2.192 72 F HA -0.288 4.239 4.527 0.000 0.000 0.301 72 F C 1.678 177.279 175.800 -0.332 0.000 1.079 72 F CA 2.007 59.576 58.000 -0.718 0.000 1.303 72 F CB -0.231 38.384 39.000 -0.641 0.000 1.024 72 F HN 0.099 nan 8.300 nan 0.000 0.494 73 D N 0.129 120.345 120.400 -0.307 0.000 2.084 73 D HA -0.146 4.494 4.640 0.000 0.000 0.196 73 D C 0.817 176.942 176.300 -0.291 0.000 0.985 73 D CA 1.302 55.117 54.000 -0.309 0.000 0.826 73 D CB -0.387 40.365 40.800 -0.080 0.000 0.978 73 D HN 0.266 nan 8.370 nan 0.000 0.456 81 K N 0.000 120.365 120.400 -0.058 0.000 0.000 81 K HA 0.000 4.320 4.320 0.000 0.000 0.000 81 K CA 0.000 56.259 56.287 -0.047 0.000 0.000 81 K CB 0.000 32.469 32.500 -0.051 0.000 0.000 81 K HN 0.000 nan 8.250 nan 0.000 0.000