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 1y66_1_D DATA FIRST_RESID 5 DATA SEQUENCE SEEVERKLKE FVRRHQEITQ ETLHEYAQKL GLNQQAIEQF FREFEQ 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.601 174.600 0.001 0.000 1.055 5 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 5 S CB 0.000 63.200 63.200 0.000 0.000 0.593 6 E N 0.819 121.020 120.200 0.003 0.000 2.338 6 E HA 0.013 4.363 4.350 -0.000 0.000 0.197 6 E C 1.530 178.134 176.600 0.007 0.000 1.007 6 E CA 1.621 58.023 56.400 0.005 0.000 0.849 6 E CB -0.676 29.027 29.700 0.005 0.000 0.774 6 E HN 0.645 nan 8.360 nan 0.000 0.506 7 E N -0.180 120.023 120.200 0.005 0.000 2.072 7 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 7 E C 2.210 178.815 176.600 0.007 0.000 0.985 7 E CA 1.240 57.644 56.400 0.007 0.000 0.801 7 E CB -0.031 29.671 29.700 0.004 0.000 0.750 7 E HN 0.404 nan 8.360 nan 0.000 0.452 8 V N 1.345 121.261 119.914 0.003 0.000 2.287 8 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 8 V C 2.727 178.825 176.094 0.007 0.000 1.053 8 V CA 2.618 64.918 62.300 -0.000 0.000 1.027 8 V CB -1.031 30.788 31.823 -0.007 0.000 0.646 8 V HN 0.528 nan 8.190 nan 0.000 0.447 9 E N 0.109 120.314 120.200 0.008 0.000 2.118 9 E HA -0.324 4.026 4.350 -0.000 0.000 0.195 9 E C 2.300 178.914 176.600 0.023 0.000 0.992 9 E CA 2.473 58.881 56.400 0.014 0.000 0.804 9 E CB -0.911 28.796 29.700 0.011 0.000 0.741 9 E HN 0.709 nan 8.360 nan 0.000 0.458 10 R N 0.998 121.511 120.500 0.021 0.000 2.075 10 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 10 R C 2.447 178.772 176.300 0.041 0.000 1.126 10 R CA 1.836 57.953 56.100 0.027 0.000 0.963 10 R CB -0.701 29.612 30.300 0.021 0.000 0.858 10 R HN 0.369 nan 8.270 nan 0.000 0.435 11 K N 0.808 121.231 120.400 0.039 0.000 2.103 11 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 11 K C 2.226 178.880 176.600 0.091 0.000 1.052 11 K CA 1.404 57.724 56.287 0.055 0.000 0.945 11 K CB -0.375 32.144 32.500 0.031 0.000 0.722 11 K HN 0.597 nan 8.250 nan 0.000 0.443 12 L N -0.283 120.981 121.223 0.068 0.000 2.056 12 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 12 L C 2.003 178.966 176.870 0.155 0.000 1.078 12 L CA 1.599 56.497 54.840 0.097 0.000 0.749 12 L CB -0.448 41.635 42.059 0.039 0.000 0.901 12 L HN -0.015 nan 8.230 nan 0.000 0.433 13 K N 0.106 120.564 120.400 0.096 0.000 2.097 13 K HA -0.217 4.102 4.320 -0.000 0.000 0.206 13 K C 2.082 178.729 176.600 0.079 0.000 1.049 13 K CA 1.764 58.097 56.287 0.077 0.000 0.933 13 K CB -0.049 32.478 32.500 0.045 0.000 0.717 13 K HN 0.308 nan 8.250 nan 0.000 0.442 14 E N 0.780 121.034 120.200 0.088 0.000 2.106 14 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 14 E C 1.634 178.297 176.600 0.104 0.000 0.984 14 E CA 0.991 57.438 56.400 0.078 0.000 0.806 14 E CB -0.283 29.460 29.700 0.071 0.000 0.750 14 E HN 0.244 nan 8.360 nan 0.000 0.458 15 F N 0.109 120.073 119.950 0.024 0.000 2.091 15 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 15 F C 1.935 177.770 175.800 0.059 0.000 1.103 15 F CA 1.642 59.665 58.000 0.039 0.000 1.228 15 F CB -0.517 38.500 39.000 0.028 0.000 0.984 15 F HN -0.039 nan 8.300 nan 0.000 0.477 16 V N 1.119 121.019 119.914 -0.024 0.000 2.358 16 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 16 V C 2.659 178.684 176.094 -0.115 0.000 1.047 16 V CA 2.163 64.374 62.300 -0.147 0.000 1.035 16 V CB -0.758 31.072 31.823 0.012 0.000 0.658 16 V HN 0.348 nan 8.190 nan 0.000 0.452 17 R N 0.059 120.530 120.500 -0.049 0.000 2.081 17 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 17 R C 2.467 178.736 176.300 -0.051 0.000 1.131 17 R CA 1.930 58.010 56.100 -0.033 0.000 0.960 17 R CB -0.169 30.127 30.300 -0.008 0.000 0.856 17 R HN 0.350 nan 8.270 nan 0.000 0.436 18 R N -0.241 120.214 120.500 -0.074 0.000 2.075 18 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 18 R C 2.421 178.646 176.300 -0.126 0.000 1.126 18 R CA 1.739 57.789 56.100 -0.083 0.000 0.963 18 R CB -0.757 29.503 30.300 -0.067 0.000 0.858 18 R HN 0.356 nan 8.270 nan 0.000 0.435 19 H N 0.086 118.956 119.070 -0.333 0.000 2.352 19 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 19 H C 1.711 176.928 175.328 -0.185 0.000 1.097 19 H CA 2.262 58.108 56.048 -0.336 0.000 1.311 19 H CB 0.108 29.545 29.762 -0.541 0.000 1.377 19 H HN 0.355 nan 8.280 nan 0.000 0.504 20 Q N 0.833 120.651 119.800 0.029 0.000 2.079 20 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 20 Q C 2.365 178.353 176.000 -0.021 0.000 0.974 20 Q CA 2.097 57.912 55.803 0.021 0.000 0.840 20 Q CB -0.238 28.503 28.738 0.005 0.000 0.898 20 Q HN 0.602 nan 8.270 nan 0.000 0.430 21 E N -0.240 119.936 120.200 -0.039 0.000 2.047 21 E HA -0.168 4.181 4.350 -0.000 0.000 0.191 21 E C 1.926 178.497 176.600 -0.049 0.000 0.987 21 E CA 1.326 57.704 56.400 -0.037 0.000 0.799 21 E CB -0.193 29.486 29.700 -0.035 0.000 0.752 21 E HN 0.542 nan 8.360 nan 0.000 0.449 22 I N 0.795 121.314 120.570 -0.086 0.000 2.163 22 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 22 I C 2.477 178.538 176.117 -0.093 0.000 1.085 22 I CA 1.596 62.833 61.300 -0.105 0.000 1.347 22 I CB -0.454 37.441 38.000 -0.175 0.000 1.044 22 I HN 0.182 nan 8.210 nan 0.000 0.408 23 T N -0.418 114.071 114.554 -0.109 0.000 2.684 23 T HA -0.288 4.062 4.350 -0.000 0.000 0.267 23 T C 1.846 176.536 174.700 -0.016 0.000 1.036 23 T CA 1.607 63.668 62.100 -0.064 0.000 1.148 23 T CB -0.273 68.575 68.868 -0.033 0.000 0.863 23 T HN 0.266 nan 8.240 nan 0.000 0.436 24 Q N 0.915 120.711 119.800 -0.007 0.000 2.050 24 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 24 Q C 2.214 178.238 176.000 0.041 0.000 0.980 24 Q CA 1.599 57.410 55.803 0.013 0.000 0.840 24 Q CB -0.123 28.612 28.738 -0.004 0.000 0.898 24 Q HN 0.598 nan 8.270 nan 0.000 0.424 25 E N -1.289 118.928 120.200 0.029 0.000 2.106 25 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 25 E C 1.851 178.499 176.600 0.081 0.000 0.984 25 E CA 1.491 57.929 56.400 0.063 0.000 0.806 25 E CB 0.052 29.770 29.700 0.030 0.000 0.750 25 E HN 0.344 nan 8.360 nan 0.000 0.458 26 T N 1.355 115.931 114.554 0.037 0.000 2.812 26 T HA -0.043 4.306 4.350 -0.000 0.000 0.264 26 T C 1.906 176.651 174.700 0.075 0.000 1.042 26 T CA 0.431 62.547 62.100 0.027 0.000 1.140 26 T CB -0.096 68.755 68.868 -0.030 0.000 0.870 26 T HN 0.086 nan 8.240 nan 0.000 0.445 27 L N 0.303 121.575 121.223 0.083 0.000 2.079 27 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 27 L C 2.627 179.608 176.870 0.185 0.000 1.081 27 L CA 1.568 56.492 54.840 0.140 0.000 0.752 27 L CB -0.476 41.646 42.059 0.105 0.000 0.896 27 L HN 0.500 nan 8.230 nan 0.000 0.433 28 H N -0.249 118.853 119.070 0.054 0.000 2.321 28 H HA -0.243 4.312 4.556 -0.000 0.000 0.300 28 H C 2.169 177.524 175.328 0.044 0.000 1.087 28 H CA 1.950 58.020 56.048 0.038 0.000 1.319 28 H CB 0.299 30.072 29.762 0.018 0.000 1.379 28 H HN 0.412 nan 8.280 nan 0.000 0.501 29 E N -0.279 119.910 120.200 -0.019 0.000 2.058 29 E HA -0.259 4.090 4.350 -0.000 0.000 0.194 29 E C 2.142 178.742 176.600 0.000 0.000 0.997 29 E CA 1.353 57.714 56.400 -0.065 0.000 0.801 29 E CB -0.369 29.340 29.700 0.014 0.000 0.746 29 E HN 0.470 nan 8.360 nan 0.000 0.450 30 Y N 0.834 121.095 120.300 -0.065 0.000 2.128 30 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 30 Y C 2.117 177.982 175.900 -0.059 0.000 1.154 30 Y CA 1.773 59.844 58.100 -0.050 0.000 1.149 30 Y CB -0.869 37.575 38.460 -0.027 0.000 0.976 30 Y HN 0.156 nan 8.280 nan 0.000 0.505 31 A N 0.031 122.791 122.820 -0.099 0.000 1.940 31 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 31 A C 2.139 179.607 177.584 -0.193 0.000 1.176 31 A CA 1.959 53.886 52.037 -0.185 0.000 0.631 31 A CB -0.752 18.218 19.000 -0.051 0.000 0.814 31 A HN 0.686 nan 8.150 nan 0.000 0.446 32 Q N -0.414 119.261 119.800 -0.208 0.000 2.050 32 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 32 Q C 2.115 178.026 176.000 -0.148 0.000 0.980 32 Q CA 1.723 57.407 55.803 -0.198 0.000 0.840 32 Q CB -0.192 28.384 28.738 -0.268 0.000 0.898 32 Q HN 0.650 nan 8.270 nan 0.000 0.424 33 K N 0.467 120.785 120.400 -0.136 0.000 2.057 33 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 33 K C 2.117 178.633 176.600 -0.139 0.000 1.049 33 K CA 0.941 57.165 56.287 -0.104 0.000 0.931 33 K CB -0.099 32.370 32.500 -0.051 0.000 0.714 33 K HN 0.176 nan 8.250 nan 0.000 0.440 34 L N 0.164 121.248 121.223 -0.232 0.000 2.083 34 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 34 L C 2.544 179.313 176.870 -0.169 0.000 1.083 34 L CA 1.392 56.083 54.840 -0.249 0.000 0.752 34 L CB -0.924 40.882 42.059 -0.422 0.000 0.899 34 L HN 0.380 nan 8.230 nan 0.000 0.433 35 G N 0.086 108.794 108.800 -0.154 0.000 2.422 35 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 35 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 35 G C 1.653 176.500 174.900 -0.087 0.000 1.146 35 G CA 0.416 45.451 45.100 -0.108 0.000 0.769 35 G HN 0.223 nan 8.290 nan 0.000 0.547 36 L N 0.211 121.383 121.223 -0.086 0.000 2.093 36 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 36 L C 2.687 179.516 176.870 -0.068 0.000 1.085 36 L CA 1.038 55.838 54.840 -0.067 0.000 0.755 36 L CB -0.436 41.588 42.059 -0.059 0.000 0.904 36 L HN 0.336 nan 8.230 nan 0.000 0.435 37 N N -0.067 118.584 118.700 -0.080 0.000 2.120 37 N HA -0.274 4.466 4.740 -0.000 0.000 0.188 37 N C 1.957 177.412 175.510 -0.092 0.000 1.024 37 N CA 1.297 54.298 53.050 -0.082 0.000 0.852 37 N CB 0.158 38.594 38.487 -0.085 0.000 1.003 37 N HN 0.252 nan 8.380 nan 0.000 0.424 38 Q N 1.140 120.883 119.800 -0.095 0.000 2.061 38 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 38 Q C 2.018 177.963 176.000 -0.092 0.000 0.984 38 Q CA 1.721 57.466 55.803 -0.097 0.000 0.846 38 Q CB -0.165 28.521 28.738 -0.086 0.000 0.902 38 Q HN 0.415 nan 8.270 nan 0.000 0.421 39 Q N -0.795 118.962 119.800 -0.071 0.000 2.135 39 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 39 Q C 2.014 177.983 176.000 -0.051 0.000 0.981 39 Q CA 1.460 57.231 55.803 -0.053 0.000 0.856 39 Q CB -0.298 28.416 28.738 -0.040 0.000 0.902 39 Q HN 0.534 nan 8.270 nan 0.000 0.425 40 A N 0.615 123.401 122.820 -0.056 0.000 1.877 40 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 40 A C 2.004 179.556 177.584 -0.053 0.000 1.186 40 A CA 1.316 53.329 52.037 -0.041 0.000 0.620 40 A CB -0.518 18.452 19.000 -0.050 0.000 0.822 40 A HN 0.371 nan 8.150 nan 0.000 0.443 41 I N 0.165 120.656 120.570 -0.132 0.000 2.353 41 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 41 I C 2.098 177.983 176.117 -0.387 0.000 1.119 41 I CA 1.594 62.740 61.300 -0.257 0.000 1.417 41 I CB -0.398 37.394 38.000 -0.347 0.000 1.078 41 I HN 0.450 nan 8.210 nan 0.000 0.421 42 E N -0.474 119.571 120.200 -0.258 0.000 2.110 42 E HA -0.298 4.052 4.350 -0.000 0.000 0.193 42 E C 2.036 178.611 176.600 -0.041 0.000 0.988 42 E CA 1.172 57.474 56.400 -0.164 0.000 0.804 42 E CB -0.163 29.493 29.700 -0.074 0.000 0.745 42 E HN 0.459 nan 8.360 nan 0.000 0.458 43 Q N 0.486 120.279 119.800 -0.011 0.000 2.119 43 Q HA -0.177 4.163 4.340 -0.000 0.000 0.201 43 Q C 1.781 177.836 176.000 0.091 0.000 0.972 43 Q CA 1.250 57.077 55.803 0.040 0.000 0.847 43 Q CB -0.387 28.377 28.738 0.043 0.000 0.903 43 Q HN 0.309 nan 8.270 nan 0.000 0.433 44 F N -0.130 119.815 119.950 -0.008 0.000 2.095 44 F HA -0.192 4.334 4.527 -0.000 0.000 0.298 44 F C 1.446 177.402 175.800 0.260 0.000 1.104 44 F CA 1.342 59.389 58.000 0.079 0.000 1.232 44 F CB -0.455 38.551 39.000 0.009 0.000 0.987 44 F HN 0.113 nan 8.300 nan 0.000 0.475 45 F N 1.075 120.885 119.950 -0.233 0.000 2.134 45 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 45 F C 2.592 178.292 175.800 -0.166 0.000 1.097 45 F CA 1.326 59.165 58.000 -0.269 0.000 1.264 45 F CB -1.422 37.535 39.000 -0.072 0.000 1.001 45 F HN -0.004 nan 8.300 nan 0.000 0.479 46 R N 0.180 120.745 120.500 0.109 0.000 2.073 46 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 46 R C 2.256 178.558 176.300 0.004 0.000 1.134 46 R CA 1.616 57.746 56.100 0.049 0.000 0.952 46 R CB -0.663 29.663 30.300 0.043 0.000 0.850 46 R HN 0.355 nan 8.270 nan 0.000 0.433 47 E N 0.519 120.711 120.200 -0.013 0.000 2.077 47 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 47 E C 1.840 178.404 176.600 -0.061 0.000 0.989 47 E CA 1.179 57.567 56.400 -0.019 0.000 0.800 47 E CB -0.212 29.504 29.700 0.027 0.000 0.746 47 E HN 0.265 nan 8.360 nan 0.000 0.452 48 F N 1.872 121.633 119.950 -0.314 0.000 2.134 48 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 48 F C 2.130 177.819 175.800 -0.184 0.000 1.097 48 F CA 1.886 59.692 58.000 -0.324 0.000 1.264 48 F CB -0.018 38.597 39.000 -0.642 0.000 1.001 48 F HN 0.034 nan 8.300 nan 0.000 0.479 49 E N 0.134 120.328 120.200 -0.011 0.000 2.333 49 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 49 E C 1.470 178.012 176.600 -0.097 0.000 1.007 49 E CA 0.581 56.952 56.400 -0.048 0.000 0.845 49 E CB -0.241 29.454 29.700 -0.008 0.000 0.766 49 E HN 0.623 nan 8.360 nan 0.000 0.507 50 Q N 0.000 119.740 119.800 -0.101 0.000 2.315 50 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 50 Q CA 0.000 55.752 55.803 -0.085 0.000 1.022 50 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 50 Q HN 0.000 nan 8.270 nan 0.000 0.481