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 3kit_1_6 DATA FIRST_RESID 5 DATA SEQUENCE VRIKLLLECT ECKRRNYATE KNKRNTPNKL ELRKYCPWCR KHTVHREVKI 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 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.092 176.094 -0.004 0.000 1.182 5 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 5 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 6 R N 0.876 121.374 120.500 -0.003 0.000 2.555 6 R HA 0.475 4.815 4.340 -0.000 0.000 0.272 6 R C 0.298 176.596 176.300 -0.002 0.000 1.089 6 R CA 0.814 56.912 56.100 -0.003 0.000 1.126 6 R CB -0.029 30.269 30.300 -0.003 0.000 1.250 6 R HN 0.541 nan 8.270 nan 0.000 0.551 7 I N -1.658 118.910 120.570 -0.002 0.000 4.967 7 I HA 0.121 4.291 4.170 -0.000 0.000 0.361 7 I C 0.120 176.235 176.117 -0.002 0.000 1.230 7 I CA 0.215 61.514 61.300 -0.002 0.000 1.420 7 I CB 0.724 38.723 38.000 -0.001 0.000 1.716 7 I HN -0.179 nan 8.210 nan 0.000 0.578 8 K N 2.222 122.620 120.400 -0.003 0.000 2.832 8 K HA 0.308 4.628 4.320 -0.000 0.000 0.211 8 K C -0.022 176.575 176.600 -0.004 0.000 1.112 8 K CA -0.487 55.798 56.287 -0.003 0.000 1.108 8 K CB -0.296 32.201 32.500 -0.004 0.000 0.899 8 K HN 0.194 nan 8.250 nan 0.000 0.464 9 L N 1.676 122.897 121.223 -0.003 0.000 2.640 9 L HA 0.004 4.344 4.340 -0.000 0.000 0.300 9 L C -0.442 176.425 176.870 -0.005 0.000 1.259 9 L CA 0.867 55.705 54.840 -0.004 0.000 0.879 9 L CB -0.783 41.275 42.059 -0.002 0.000 1.125 9 L HN 0.403 nan 8.230 nan 0.000 0.507 10 L N 4.375 125.593 121.223 -0.007 0.000 2.307 10 L HA 0.682 5.022 4.340 -0.000 0.000 0.282 10 L C -0.064 176.802 176.870 -0.007 0.000 1.051 10 L CA -0.992 53.843 54.840 -0.009 0.000 0.804 10 L CB 1.385 43.437 42.059 -0.012 0.000 1.197 10 L HN 0.765 nan 8.230 nan 0.000 0.431 11 L N 0.517 121.737 121.223 -0.005 0.000 2.170 11 L HA 0.752 5.092 4.340 -0.000 0.000 0.247 11 L C -0.670 176.209 176.870 0.016 0.000 1.078 11 L CA -0.721 54.124 54.840 0.007 0.000 0.936 11 L CB 1.274 43.340 42.059 0.013 0.000 1.528 11 L HN 0.802 nan 8.230 nan 0.000 0.455 12 E N -0.804 119.429 120.200 0.055 0.000 2.410 12 E HA 0.646 4.996 4.350 -0.000 0.000 0.269 12 E C -1.567 175.106 176.600 0.122 0.000 0.937 12 E CA -0.645 55.821 56.400 0.111 0.000 0.793 12 E CB 2.330 32.160 29.700 0.218 0.000 1.314 12 E HN 0.584 nan 8.360 nan 0.000 0.447 13 C N 1.045 120.427 119.300 0.137 0.000 2.364 13 C HA 0.470 4.930 4.460 -0.000 0.000 0.324 13 C C -0.039 175.013 174.990 0.104 0.000 1.234 13 C CA -0.497 58.577 59.018 0.093 0.000 1.417 13 C CB 1.046 28.785 27.740 -0.002 0.000 2.101 13 C HN 0.565 nan 8.230 nan 0.000 0.466 14 T N 3.321 117.845 114.554 -0.051 0.000 2.801 14 T HA 0.212 4.562 4.350 -0.000 0.000 0.306 14 T C 0.017 174.513 174.700 -0.340 0.000 1.020 14 T CA -0.101 61.813 62.100 -0.310 0.000 0.948 14 T CB 0.104 68.690 68.868 -0.471 0.000 0.962 14 T HN 0.866 nan 8.240 nan 0.000 0.465 15 E N 4.238 124.095 120.200 -0.571 0.000 2.467 15 E HA -0.000 4.350 4.350 -0.000 0.000 0.264 15 E C 0.190 176.550 176.600 -0.400 0.000 1.020 15 E CA -0.308 55.545 56.400 -0.913 0.000 0.945 15 E CB 0.375 29.665 29.700 -0.683 0.000 0.942 15 E HN 0.659 nan 8.360 nan 0.000 0.449 16 C N 2.741 121.871 119.300 -0.283 0.000 2.921 16 C HA 0.022 4.482 4.460 -0.000 0.000 0.270 16 C C 0.430 175.340 174.990 -0.132 0.000 1.509 16 C CA 0.433 59.355 59.018 -0.159 0.000 2.019 16 C CB -0.526 27.156 27.740 -0.098 0.000 2.074 16 C HN 1.052 nan 8.230 nan 0.000 0.665 17 K N -0.325 120.024 120.400 -0.085 0.000 3.096 17 K HA -0.153 4.167 4.320 -0.000 0.000 0.266 17 K C 0.051 176.607 176.600 -0.074 0.000 1.043 17 K CA 0.778 57.027 56.287 -0.063 0.000 0.758 17 K CB -1.524 30.945 32.500 -0.052 0.000 1.260 17 K HN 0.699 nan 8.250 nan 0.000 0.481 18 R N -0.636 119.812 120.500 -0.087 0.000 3.280 18 R HA -0.236 4.104 4.340 -0.000 0.000 0.657 18 R C 0.286 176.511 176.300 -0.124 0.000 0.350 18 R CA 1.583 57.626 56.100 -0.095 0.000 2.009 18 R CB -0.051 30.219 30.300 -0.050 0.000 0.869 18 R HN 0.479 nan 8.270 nan 0.000 0.635 19 R N 0.500 120.910 120.500 -0.149 0.000 3.366 19 R HA -0.243 4.097 4.340 -0.000 0.000 0.641 19 R C -0.229 175.911 176.300 -0.268 0.000 0.241 19 R CA 1.606 57.605 56.100 -0.169 0.000 1.970 19 R CB -0.812 29.503 30.300 0.024 0.000 0.826 19 R HN 1.040 nan 8.270 nan 0.000 0.637 20 N N -2.319 116.346 118.700 -0.058 0.000 4.161 20 N HA -0.221 4.519 4.740 -0.000 0.000 0.323 20 N C -1.134 174.319 175.510 -0.094 0.000 2.153 20 N CA 1.443 54.536 53.050 0.070 0.000 3.017 20 N CB -0.479 38.034 38.487 0.043 0.000 0.293 20 N HN 0.434 nan 8.380 nan 0.000 0.790 21 Y N -0.346 120.009 120.300 0.092 0.000 2.876 21 Y HA 0.762 5.312 4.550 0.000 0.000 0.317 21 Y C 0.884 176.839 175.900 0.091 0.000 1.369 21 Y CA 0.063 58.218 58.100 0.091 0.000 1.101 21 Y CB 0.675 39.163 38.460 0.047 0.000 1.346 21 Y HN 0.628 nan 8.280 nan 0.000 0.505 22 A N -0.809 122.150 122.820 0.232 0.000 1.757 22 A HA 0.424 4.744 4.320 -0.000 0.000 0.205 22 A C 0.166 177.757 177.584 0.012 0.000 1.791 22 A CA 0.621 52.693 52.037 0.058 0.000 1.282 22 A CB -0.555 18.378 19.000 -0.113 0.000 1.297 22 A HN 1.446 nan 8.150 nan 0.000 0.422 23 T N -0.785 113.787 114.554 0.031 0.000 0.609 23 T HA -0.035 4.315 4.350 -0.000 0.000 0.766 23 T C -0.698 173.977 174.700 -0.042 0.000 0.991 23 T CA 0.965 63.065 62.100 -0.000 0.000 4.041 23 T CB -1.201 67.663 68.868 -0.007 0.000 2.283 23 T HN 0.660 nan 8.240 nan 0.000 0.395 24 E N 1.860 122.038 120.200 -0.037 0.000 2.419 24 E HA 0.683 5.033 4.350 -0.000 0.000 0.222 24 E C -0.516 176.068 176.600 -0.028 0.000 0.826 24 E CA -0.989 55.383 56.400 -0.047 0.000 0.903 24 E CB 1.586 31.244 29.700 -0.070 0.000 1.838 24 E HN 0.810 nan 8.360 nan 0.000 0.403 25 K N 1.109 121.494 120.400 -0.026 0.000 2.482 25 K HA 0.325 4.645 4.320 -0.000 0.000 0.251 25 K C -0.387 176.204 176.600 -0.014 0.000 0.936 25 K CA -0.393 55.884 56.287 -0.017 0.000 0.791 25 K CB 1.780 34.271 32.500 -0.014 0.000 1.213 25 K HN 0.334 nan 8.250 nan 0.000 0.428 26 N N 1.517 120.212 118.700 -0.009 0.000 2.625 26 N HA 0.340 5.080 4.740 -0.000 0.000 0.276 26 N C -0.466 175.041 175.510 -0.005 0.000 1.326 26 N CA -0.050 52.995 53.050 -0.007 0.000 0.816 26 N CB 0.766 39.251 38.487 -0.004 0.000 1.213 26 N HN 0.535 nan 8.380 nan 0.000 0.393 27 K N 0.213 120.611 120.400 -0.003 0.000 3.366 27 K HA 0.049 4.369 4.320 -0.000 0.000 0.098 27 K C 0.401 177.001 176.600 -0.001 0.000 0.972 27 K CA 0.043 56.328 56.287 -0.002 0.000 0.920 27 K CB -0.769 31.730 32.500 -0.002 0.000 0.843 27 K HN 0.567 nan 8.250 nan 0.000 0.345 28 R N 0.151 120.651 120.500 -0.000 0.000 2.418 28 R HA -0.395 3.945 4.340 -0.000 0.000 0.161 28 R C 1.453 177.754 176.300 0.001 0.000 0.790 28 R CA 3.006 59.107 56.100 0.001 0.000 0.202 28 R CB -1.553 28.748 30.300 0.001 0.000 0.596 28 R HN 0.550 nan 8.270 nan 0.000 0.227 29 N N 0.249 118.950 118.700 0.001 0.000 2.216 29 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 29 N C 0.775 176.285 175.510 0.001 0.000 1.017 29 N CA 1.424 54.474 53.050 0.001 0.000 0.861 29 N CB -0.244 38.244 38.487 0.001 0.000 0.986 29 N HN 0.192 nan 8.380 nan 0.000 0.428 30 T N 1.192 115.747 114.554 0.000 0.000 2.724 30 T HA 0.083 4.433 4.350 -0.000 0.000 0.324 30 T C -2.435 172.265 174.700 0.001 0.000 1.071 30 T CA -1.132 60.969 62.100 0.000 0.000 1.061 30 T CB 0.132 69.000 68.868 0.000 0.000 0.990 30 T HN 0.055 nan 8.240 nan 0.000 0.543 31 P HA -0.026 nan 4.420 nan 0.000 0.191 31 P C -0.953 176.348 177.300 0.002 0.000 0.942 31 P CA 0.803 63.904 63.100 0.002 0.000 1.312 31 P CB -0.362 31.339 31.700 0.002 0.000 1.452 32 N N 2.238 120.939 118.700 0.002 0.000 2.537 32 N HA 0.087 4.827 4.740 -0.000 0.000 0.281 32 N C 0.272 175.784 175.510 0.003 0.000 1.097 32 N CA -0.543 52.509 53.050 0.003 0.000 0.964 32 N CB 2.135 40.623 38.487 0.002 0.000 1.588 32 N HN 0.135 nan 8.380 nan 0.000 0.511 33 K N 1.887 122.289 120.400 0.004 0.000 2.353 33 K HA 0.414 4.734 4.320 -0.000 0.000 0.206 33 K C -0.546 176.057 176.600 0.005 0.000 1.191 33 K CA 0.336 56.626 56.287 0.004 0.000 0.897 33 K CB 1.172 33.675 32.500 0.005 0.000 1.283 33 K HN 0.433 nan 8.250 nan 0.000 0.477 34 L N 2.298 123.525 121.223 0.006 0.000 2.795 34 L HA 0.195 4.535 4.340 -0.000 0.000 0.260 34 L C -1.617 175.258 176.870 0.008 0.000 0.935 34 L CA -0.696 54.148 54.840 0.008 0.000 0.985 34 L CB 1.994 44.058 42.059 0.008 0.000 1.433 34 L HN 0.126 nan 8.230 nan 0.000 0.447 35 E N 2.824 123.029 120.200 0.007 0.000 2.437 35 E HA 0.377 4.727 4.350 -0.000 0.000 0.263 35 E C -1.232 175.376 176.600 0.013 0.000 1.030 35 E CA 0.536 56.939 56.400 0.006 0.000 0.934 35 E CB 0.760 30.459 29.700 -0.001 0.000 0.943 35 E HN 0.359 nan 8.360 nan 0.000 0.444 36 L N 4.327 125.561 121.223 0.018 0.000 2.849 36 L HA 0.368 4.708 4.340 -0.000 0.000 0.256 36 L C -1.701 175.195 176.870 0.044 0.000 0.951 36 L CA -0.004 54.856 54.840 0.032 0.000 1.003 36 L CB 0.625 42.699 42.059 0.026 0.000 1.408 36 L HN 0.778 nan 8.230 nan 0.000 0.463 37 R N 2.798 123.340 120.500 0.070 0.000 2.664 37 R HA 0.439 4.779 4.340 -0.000 0.000 0.260 37 R C -1.260 175.142 176.300 0.169 0.000 1.062 37 R CA -1.144 55.012 56.100 0.093 0.000 0.902 37 R CB 1.300 31.646 30.300 0.077 0.000 1.258 37 R HN 0.359 nan 8.270 nan 0.000 0.465 38 K N 1.781 122.272 120.400 0.151 0.000 2.504 38 K HA -0.006 4.314 4.320 -0.000 0.000 0.278 38 K C -1.346 175.387 176.600 0.220 0.000 1.025 38 K CA 1.053 57.432 56.287 0.153 0.000 1.093 38 K CB 0.183 32.686 32.500 0.006 0.000 0.873 38 K HN 0.445 nan 8.250 nan 0.000 0.483 39 Y N 0.955 121.261 120.300 0.009 0.000 2.670 39 Y HA 0.275 4.825 4.550 0.000 0.000 0.334 39 Y C -0.896 175.115 175.900 0.185 0.000 1.185 39 Y CA -1.065 56.971 58.100 -0.108 0.000 1.053 39 Y CB 1.458 39.546 38.460 -0.620 0.000 1.298 39 Y HN 0.610 nan 8.280 nan 0.000 0.459 40 C N 6.251 125.680 119.300 0.215 0.000 2.281 40 C HA 0.748 5.208 4.460 -0.000 0.000 0.325 40 C C -2.341 172.759 174.990 0.184 0.000 1.282 40 C CA -1.675 57.429 59.018 0.144 0.000 1.640 40 C CB -0.286 27.356 27.740 -0.162 0.000 2.288 40 C HN 0.553 nan 8.230 nan 0.000 0.507 41 P HA 0.213 nan 4.420 nan 0.000 0.287 41 P C 0.152 177.643 177.300 0.318 0.000 1.296 41 P CA -0.612 62.663 63.100 0.292 0.000 0.811 41 P CB 0.789 32.659 31.700 0.282 0.000 1.211 42 W N 0.036 121.377 121.300 0.069 0.000 3.310 42 W HA 0.208 4.868 4.660 -0.000 0.000 0.259 42 W C -0.717 175.815 176.519 0.022 0.000 1.324 42 W CA -0.458 56.910 57.345 0.038 0.000 1.636 42 W CB 0.289 29.775 29.460 0.043 0.000 1.104 42 W HN 0.072 nan 8.180 nan 0.000 0.722 43 C N 1.639 121.085 119.300 0.242 0.000 2.432 43 C HA 0.560 5.020 4.460 -0.000 0.000 0.334 43 C C 0.194 175.227 174.990 0.072 0.000 1.155 43 C CA -0.870 58.194 59.018 0.078 0.000 1.335 43 C CB 0.553 28.318 27.740 0.042 0.000 1.964 43 C HN 0.585 nan 8.230 nan 0.000 0.444 44 R N 1.549 122.071 120.500 0.037 0.000 4.148 44 R HA -0.126 4.214 4.340 -0.000 0.000 0.221 44 R C -0.245 176.068 176.300 0.023 0.000 0.241 44 R CA 0.627 56.742 56.100 0.025 0.000 0.816 44 R CB -0.716 29.599 30.300 0.026 0.000 1.081 44 R HN 0.713 nan 8.270 nan 0.000 0.520 45 K N 0.133 120.538 120.400 0.008 0.000 2.209 45 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 45 K C -0.527 176.052 176.600 -0.036 0.000 1.062 45 K CA -1.008 55.246 56.287 -0.055 0.000 1.003 45 K CB 0.267 32.755 32.500 -0.021 0.000 1.495 45 K HN 0.324 nan 8.250 nan 0.000 0.641 46 H N 0.524 119.632 119.070 0.064 0.000 2.815 46 H HA 0.081 4.637 4.556 -0.000 0.000 0.350 46 H C 0.106 175.497 175.328 0.104 0.000 1.080 46 H CA 0.670 56.766 56.048 0.079 0.000 1.433 46 H CB 1.316 31.098 29.762 0.033 0.000 1.432 46 H HN 0.466 nan 8.280 nan 0.000 0.592 47 T N 0.381 115.128 114.554 0.321 0.000 2.591 47 T HA 0.347 4.697 4.350 -0.000 0.000 0.274 47 T C 1.359 176.222 174.700 0.271 0.000 0.945 47 T CA 0.117 62.346 62.100 0.215 0.000 1.087 47 T CB 0.350 69.279 68.868 0.102 0.000 1.416 47 T HN 0.260 nan 8.240 nan 0.000 0.514 48 V N -0.675 119.330 119.914 0.153 0.000 2.261 48 V HA 0.361 4.481 4.120 -0.000 0.000 0.235 48 V C 0.256 176.522 176.094 0.287 0.000 1.044 48 V CA 1.385 63.779 62.300 0.158 0.000 1.007 48 V CB -1.860 29.993 31.823 0.050 0.000 0.647 48 V HN 1.146 nan 8.190 nan 0.000 0.462 49 H N 1.023 120.110 119.070 0.029 0.000 4.216 49 H HA 0.046 4.602 4.556 -0.000 0.000 0.326 49 H C -0.067 175.251 175.328 -0.016 0.000 0.805 49 H CA 0.612 56.660 56.048 0.000 0.000 0.942 49 H CB -0.528 29.245 29.762 0.019 0.000 1.248 49 H HN 0.973 nan 8.280 nan 0.000 0.338 50 R N 2.648 123.169 120.500 0.035 0.000 2.637 50 R HA 0.534 4.874 4.340 -0.000 0.000 0.291 50 R C -0.327 175.984 176.300 0.019 0.000 0.963 50 R CA -1.130 54.983 56.100 0.021 0.000 0.901 50 R CB 2.104 32.403 30.300 -0.002 0.000 1.160 50 R HN 0.557 nan 8.270 nan 0.000 0.457 51 E N 2.070 122.283 120.200 0.023 0.000 2.467 51 E HA 0.088 4.438 4.350 -0.000 0.000 0.264 51 E C -1.092 175.532 176.600 0.041 0.000 1.020 51 E CA 0.087 56.505 56.400 0.030 0.000 0.945 51 E CB 0.910 30.621 29.700 0.020 0.000 0.942 51 E HN 0.409 nan 8.360 nan 0.000 0.449 52 V N 3.073 123.030 119.914 0.072 0.000 3.285 52 V HA 0.208 4.328 4.120 -0.000 0.000 0.293 52 V C -0.391 175.772 176.094 0.116 0.000 1.563 52 V CA -0.061 62.295 62.300 0.092 0.000 1.058 52 V CB 1.717 33.605 31.823 0.107 0.000 1.142 52 V HN 1.073 nan 8.190 nan 0.000 0.470 53 K N 0.858 121.323 120.400 0.107 0.000 2.004 53 K HA -0.267 4.053 4.320 -0.000 0.000 0.116 53 K C 0.250 176.871 176.600 0.034 0.000 1.340 53 K CA 2.438 58.769 56.287 0.072 0.000 0.509 53 K CB -1.670 30.876 32.500 0.077 0.000 0.538 53 K HN 1.405 nan 8.250 nan 0.000 0.955 54 I N 0.000 120.574 120.570 0.006 0.000 0.000 54 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 54 I CA 0.000 61.296 61.300 -0.006 0.000 0.000 54 I CB 0.000 37.983 38.000 -0.028 0.000 0.000 54 I HN 0.000 nan 8.210 nan 0.000 0.000