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 2qbf_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.205 176.117 0.147 0.000 1.063 3 I CA 0.000 61.410 61.300 0.183 0.000 1.566 3 I CB 0.000 38.127 38.000 0.211 0.000 1.214 4 K N 5.439 125.920 120.400 0.134 0.000 2.156 4 K HA 0.843 5.163 4.320 -0.000 0.000 0.271 4 K C -1.110 175.486 176.600 -0.007 0.000 0.995 4 K CA -0.745 55.577 56.287 0.058 0.000 0.890 4 K CB 2.668 35.197 32.500 0.048 0.000 1.073 4 K HN 0.161 nan 8.250 nan 0.000 0.454 5 V N 3.337 123.230 119.914 -0.036 0.000 2.532 5 V HA 0.362 4.482 4.120 -0.000 0.000 0.294 5 V C -0.960 175.108 176.094 -0.044 0.000 1.036 5 V CA -0.646 61.598 62.300 -0.092 0.000 0.876 5 V CB 1.368 33.120 31.823 -0.117 0.000 1.012 5 V HN 0.877 nan 8.190 nan 0.000 0.432 6 R N 3.987 124.465 120.500 -0.038 0.000 2.472 6 R HA 0.426 4.766 4.340 -0.000 0.000 0.294 6 R C -0.876 175.425 176.300 0.000 0.000 1.243 6 R CA -0.354 55.736 56.100 -0.016 0.000 1.023 6 R CB 1.318 31.609 30.300 -0.014 0.000 1.157 6 R HN 0.752 nan 8.270 nan 0.000 0.530 7 E N 2.683 122.904 120.200 0.035 0.000 2.109 7 E HA 0.099 4.449 4.350 -0.000 0.000 0.278 7 E C -0.508 176.092 176.600 0.000 0.000 0.954 7 E CA -0.607 55.861 56.400 0.113 0.000 0.779 7 E CB 1.434 31.334 29.700 0.333 0.000 1.093 7 E HN 0.455 nan 8.360 nan 0.000 0.401 8 N N 2.411 121.106 118.700 -0.008 0.000 2.340 8 N HA -0.091 4.649 4.740 -0.000 0.000 0.236 8 N C -0.831 174.492 175.510 -0.311 0.000 1.296 8 N CA 0.401 53.386 53.050 -0.110 0.000 0.896 8 N CB 0.462 38.927 38.487 -0.036 0.000 1.127 8 N HN 0.444 nan 8.380 nan 0.000 0.442 9 E N -0.254 119.740 120.200 -0.342 0.000 7.199 9 E HA -0.120 4.230 4.350 -0.000 0.000 0.263 9 E C -2.617 173.366 176.600 -1.029 0.000 1.009 9 E CA -0.149 55.969 56.400 -0.470 0.000 1.473 9 E CB -0.644 28.915 29.700 -0.235 0.000 0.927 9 E HN 0.446 nan 8.360 nan 0.000 0.276 10 P HA 0.084 nan 4.420 nan 0.000 0.265 10 P C -0.021 177.029 177.300 -0.417 0.000 1.222 10 P CA 0.230 63.018 63.100 -0.520 0.000 0.767 10 P CB -0.223 31.339 31.700 -0.230 0.000 0.801 11 F N 0.306 120.247 119.950 -0.014 0.000 2.875 11 F HA 0.167 4.694 4.527 -0.000 0.000 0.334 11 F C -0.228 175.563 175.800 -0.014 0.000 1.228 11 F CA -1.970 56.022 58.000 -0.013 0.000 1.094 11 F CB -1.784 37.208 39.000 -0.014 0.000 1.239 11 F HN 0.154 nan 8.300 nan 0.000 0.509 12 D N 0.987 121.532 120.400 0.242 0.000 3.028 12 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 12 D C -0.255 176.140 176.300 0.159 0.000 1.273 12 D CA 0.674 54.773 54.000 0.164 0.000 0.678 12 D CB -1.021 39.827 40.800 0.079 0.000 0.910 12 D HN 0.372 nan 8.370 nan 0.000 0.390 13 V N 0.082 120.116 119.914 0.200 0.000 2.350 13 V HA 0.614 4.734 4.120 -0.000 0.000 0.285 13 V C 1.442 177.559 176.094 0.039 0.000 1.014 13 V CA -0.017 62.315 62.300 0.053 0.000 0.831 13 V CB 0.913 32.677 31.823 -0.099 0.000 1.000 13 V HN 0.515 nan 8.190 nan 0.000 0.433 14 A N 6.817 129.650 122.820 0.022 0.000 1.884 14 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 14 A C 1.446 179.028 177.584 -0.003 0.000 1.197 14 A CA 1.654 53.700 52.037 0.015 0.000 0.637 14 A CB -0.439 18.569 19.000 0.013 0.000 0.827 14 A HN 1.478 nan 8.150 nan 0.000 0.450 15 L N -1.834 119.377 121.223 -0.019 0.000 3.550 15 L HA -0.151 4.189 4.340 -0.000 0.000 0.523 15 L C 0.606 177.474 176.870 -0.003 0.000 1.312 15 L CA 0.756 55.575 54.840 -0.036 0.000 0.864 15 L CB -1.547 40.459 42.059 -0.087 0.000 1.592 15 L HN 0.549 nan 8.230 nan 0.000 0.859 16 R N -0.002 120.512 120.500 0.023 0.000 2.319 16 R HA 0.119 4.459 4.340 -0.000 0.000 0.204 16 R C 1.867 178.218 176.300 0.085 0.000 0.954 16 R CA 0.232 56.361 56.100 0.050 0.000 1.066 16 R CB 0.036 30.358 30.300 0.036 0.000 0.991 16 R HN 0.432 nan 8.270 nan 0.000 0.486 17 R N -0.748 119.814 120.500 0.104 0.000 2.081 17 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 17 R C 1.739 178.178 176.300 0.231 0.000 1.131 17 R CA 1.342 57.528 56.100 0.144 0.000 0.960 17 R CB -0.665 29.725 30.300 0.151 0.000 0.856 17 R HN 0.300 nan 8.270 nan 0.000 0.436 18 F N 1.697 121.648 119.950 0.001 0.000 2.046 18 F HA -0.246 4.281 4.527 -0.000 0.000 0.297 18 F C 2.513 178.315 175.800 0.003 0.000 1.123 18 F CA 1.294 59.296 58.000 0.003 0.000 1.199 18 F CB -0.102 38.901 39.000 0.005 0.000 0.972 18 F HN -0.042 nan 8.300 nan 0.000 0.474 19 K N 0.038 120.557 120.400 0.199 0.000 2.074 19 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 19 K C 1.410 178.042 176.600 0.053 0.000 1.048 19 K CA 1.300 57.645 56.287 0.098 0.000 0.926 19 K CB -0.236 32.312 32.500 0.081 0.000 0.713 19 K HN -0.002 nan 8.250 nan 0.000 0.444 20 R N -0.226 120.309 120.500 0.059 0.000 2.752 20 R HA 0.099 4.439 4.340 -0.000 0.000 0.279 20 R C 0.901 177.211 176.300 0.017 0.000 1.212 20 R CA 0.208 56.328 56.100 0.033 0.000 1.169 20 R CB 0.163 30.484 30.300 0.035 0.000 1.286 20 R HN 0.125 nan 8.270 nan 0.000 0.564 21 S N -2.283 113.413 115.700 -0.005 0.000 2.604 21 S HA 0.057 4.527 4.470 -0.000 0.000 0.235 21 S C 1.011 175.569 174.600 -0.070 0.000 1.043 21 S CA 0.376 58.548 58.200 -0.046 0.000 0.997 21 S CB 0.303 63.444 63.200 -0.099 0.000 0.956 21 S HN 0.474 nan 8.310 nan 0.000 0.535 22 C N -1.137 118.128 119.300 -0.058 0.000 3.322 22 C HA 0.421 4.881 4.460 -0.000 0.000 0.233 22 C C 0.819 175.790 174.990 -0.032 0.000 2.488 22 C CA -0.138 58.846 59.018 -0.055 0.000 1.184 22 C CB -0.631 27.056 27.740 -0.088 0.000 1.410 22 C HN 0.291 nan 8.230 nan 0.000 0.670 23 E N 2.457 122.639 120.200 -0.030 0.000 4.318 23 E HA 0.187 4.537 4.350 -0.000 0.000 0.486 23 E C 0.547 177.149 176.600 0.004 0.000 1.535 23 E CA 0.521 56.916 56.400 -0.009 0.000 3.006 23 E CB -0.295 29.405 29.700 -0.000 0.000 1.318 23 E HN 0.677 nan 8.360 nan 0.000 0.636 24 K N -1.180 119.228 120.400 0.013 0.000 1.888 24 K HA -0.282 4.038 4.320 -0.000 0.000 0.330 24 K C -0.003 176.605 176.600 0.012 0.000 1.719 24 K CA 1.011 57.308 56.287 0.017 0.000 0.669 24 K CB -1.276 31.238 32.500 0.024 0.000 0.941 24 K HN 0.586 nan 8.250 nan 0.000 0.795 25 A N 0.110 122.938 122.820 0.013 0.000 2.567 25 A HA 0.358 4.678 4.320 -0.000 0.000 0.236 25 A C 1.588 179.178 177.584 0.009 0.000 1.088 25 A CA 2.408 54.451 52.037 0.011 0.000 0.776 25 A CB -0.712 18.294 19.000 0.011 0.000 1.033 25 A HN 1.790 nan 8.150 nan 0.000 0.513 26 G N -1.185 107.622 108.800 0.011 0.000 2.383 26 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.229 26 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.229 26 G C 0.842 175.750 174.900 0.013 0.000 1.089 26 G CA 1.042 46.149 45.100 0.011 0.000 0.640 26 G HN 1.595 nan 8.290 nan 0.000 0.510 27 V N 1.286 121.206 119.914 0.010 0.000 3.263 27 V HA 0.351 4.471 4.120 -0.000 0.000 0.248 27 V C 2.618 178.720 176.094 0.014 0.000 1.145 27 V CA 1.496 63.803 62.300 0.011 0.000 1.107 27 V CB -0.144 31.682 31.823 0.005 0.000 0.797 27 V HN 0.410 nan 8.190 nan 0.000 0.467 28 L N 0.845 122.075 121.223 0.012 0.000 2.130 28 L HA 0.199 4.539 4.340 -0.000 0.000 0.200 28 L C 2.790 179.666 176.870 0.009 0.000 1.075 28 L CA 1.272 56.118 54.840 0.010 0.000 0.768 28 L CB -0.969 41.096 42.059 0.009 0.000 0.933 28 L HN 0.270 nan 8.230 nan 0.000 0.451 29 A N 0.031 122.857 122.820 0.011 0.000 2.024 29 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 29 A C 2.261 179.853 177.584 0.015 0.000 1.164 29 A CA 1.814 53.857 52.037 0.009 0.000 0.643 29 A CB -0.538 18.469 19.000 0.011 0.000 0.806 29 A HN 0.501 nan 8.150 nan 0.000 0.451 30 E N -0.279 119.940 120.200 0.031 0.000 2.152 30 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 30 E C 1.198 177.826 176.600 0.046 0.000 0.983 30 E CA 1.391 57.830 56.400 0.065 0.000 0.818 30 E CB 0.065 29.809 29.700 0.073 0.000 0.758 30 E HN 0.407 nan 8.360 nan 0.000 0.467 31 V N 0.634 120.559 119.914 0.019 0.000 3.660 31 V HA 0.063 4.183 4.120 -0.000 0.000 0.276 31 V C 2.130 178.213 176.094 -0.018 0.000 1.317 31 V CA 0.120 62.422 62.300 0.003 0.000 1.097 31 V CB -0.106 31.723 31.823 0.011 0.000 0.863 31 V HN 0.165 nan 8.190 nan 0.000 0.438 32 R N 0.967 121.456 120.500 -0.019 0.000 2.132 32 R HA -0.152 4.188 4.340 -0.000 0.000 0.233 32 R C 1.751 178.026 176.300 -0.041 0.000 1.125 32 R CA 1.686 57.771 56.100 -0.024 0.000 0.914 32 R CB -0.038 30.249 30.300 -0.022 0.000 0.845 32 R HN 0.397 nan 8.270 nan 0.000 0.431 33 R N 0.016 120.476 120.500 -0.068 0.000 2.811 33 R HA 0.034 4.374 4.340 -0.000 0.000 0.237 33 R C 0.564 176.798 176.300 -0.110 0.000 1.231 33 R CA -0.281 55.767 56.100 -0.088 0.000 1.070 33 R CB 0.014 30.244 30.300 -0.117 0.000 1.126 33 R HN 0.273 nan 8.270 nan 0.000 0.540 34 R N 0.772 121.195 120.500 -0.127 0.000 3.016 34 R HA -0.060 4.280 4.340 -0.000 0.000 0.285 34 R C 0.804 176.954 176.300 -0.251 0.000 1.041 34 R CA 0.164 56.189 56.100 -0.124 0.000 1.196 34 R CB 0.058 30.312 30.300 -0.077 0.000 1.160 34 R HN 0.402 nan 8.270 nan 0.000 0.530 35 E N -0.692 119.334 120.200 -0.290 0.000 2.306 35 E HA 0.037 4.387 4.350 -0.000 0.000 0.277 35 E C 0.754 176.968 176.600 -0.643 0.000 0.826 35 E CA 1.334 57.483 56.400 -0.418 0.000 1.583 35 E CB -0.158 29.268 29.700 -0.457 0.000 1.089 35 E HN 0.624 nan 8.360 nan 0.000 0.580 36 F N -4.051 115.261 119.950 -1.063 0.000 1.721 36 F HA -0.034 4.493 4.527 -0.000 0.000 0.252 36 F C 0.219 175.644 175.800 -0.626 0.000 1.228 36 F CA 0.282 57.898 58.000 -0.640 0.000 1.311 36 F CB 0.458 39.278 39.000 -0.300 0.000 1.923 36 F HN 0.262 nan 8.300 nan 0.000 0.231 37 Y N -0.040 120.396 120.300 0.226 0.000 2.819 37 Y HA -0.528 4.022 4.550 -0.000 0.000 0.471 37 Y C 1.965 177.925 175.900 0.099 0.000 1.159 37 Y CA 1.500 59.671 58.100 0.118 0.000 2.693 37 Y CB -1.580 36.927 38.460 0.078 0.000 1.165 37 Y HN 0.265 nan 8.280 nan 0.000 0.615 38 E N 1.400 121.772 120.200 0.287 0.000 2.276 38 E HA 0.099 4.449 4.350 -0.000 0.000 0.193 38 E C 1.396 178.078 176.600 0.136 0.000 0.983 38 E CA 1.249 57.747 56.400 0.164 0.000 0.861 38 E CB -0.170 29.613 29.700 0.140 0.000 0.817 38 E HN 0.552 nan 8.360 nan 0.000 0.485 39 K N 1.212 121.737 120.400 0.209 0.000 2.152 39 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 39 K C -0.711 175.955 176.600 0.111 0.000 1.048 39 K CA 1.572 58.009 56.287 0.249 0.000 0.933 39 K CB -0.766 31.992 32.500 0.431 0.000 0.721 39 K HN 0.331 nan 8.250 nan 0.000 0.447 40 P HA -0.087 nan 4.420 nan 0.000 0.215 40 P C 0.794 177.966 177.300 -0.213 0.000 1.157 40 P CA 1.412 64.244 63.100 -0.447 0.000 0.856 40 P CB -0.107 31.282 31.700 -0.518 0.000 0.786 41 T N -0.973 113.524 114.554 -0.096 0.000 3.052 41 T HA -0.056 4.294 4.350 -0.000 0.000 0.270 41 T C 1.493 176.167 174.700 -0.044 0.000 1.147 41 T CA 1.878 63.944 62.100 -0.057 0.000 1.089 41 T CB -0.819 68.040 68.868 -0.015 0.000 0.875 41 T HN 0.427 nan 8.240 nan 0.000 0.541 42 T N -0.331 114.197 114.554 -0.043 0.000 3.429 42 T HA 0.206 4.556 4.350 -0.000 0.000 0.212 42 T C 1.553 176.233 174.700 -0.033 0.000 0.980 42 T CA 0.224 62.311 62.100 -0.023 0.000 1.201 42 T CB -0.310 68.563 68.868 0.008 0.000 1.289 42 T HN 0.117 nan 8.240 nan 0.000 0.346 43 E N 1.464 121.656 120.200 -0.013 0.000 2.236 43 E HA -0.250 4.100 4.350 -0.000 0.000 0.205 43 E C 2.189 178.756 176.600 -0.054 0.000 1.028 43 E CA 1.556 57.954 56.400 -0.002 0.000 0.827 43 E CB -0.122 29.622 29.700 0.074 0.000 0.735 43 E HN 0.369 nan 8.360 nan 0.000 0.470 44 R N -0.043 120.378 120.500 -0.132 0.000 2.066 44 R HA 0.139 4.479 4.340 -0.000 0.000 0.224 44 R C 2.082 178.327 176.300 -0.092 0.000 1.122 44 R CA 1.488 57.498 56.100 -0.150 0.000 0.974 44 R CB -0.096 30.055 30.300 -0.248 0.000 0.871 44 R HN 0.066 nan 8.270 nan 0.000 0.435 45 K N 0.262 120.614 120.400 -0.081 0.000 2.515 45 K HA -0.017 4.303 4.320 -0.000 0.000 0.196 45 K C 1.419 177.997 176.600 -0.036 0.000 1.038 45 K CA 0.681 56.936 56.287 -0.054 0.000 0.967 45 K CB 0.072 32.544 32.500 -0.046 0.000 0.780 45 K HN 0.081 nan 8.250 nan 0.000 0.483 46 R N -0.018 120.463 120.500 -0.032 0.000 2.313 46 R HA 0.067 4.407 4.340 -0.000 0.000 0.199 46 R C 1.682 177.972 176.300 -0.017 0.000 0.958 46 R CA 0.326 56.415 56.100 -0.018 0.000 1.047 46 R CB 0.156 30.451 30.300 -0.009 0.000 0.955 46 R HN 0.120 nan 8.270 nan 0.000 0.481 47 A N 1.523 124.328 122.820 -0.025 0.000 2.030 47 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 47 A C 1.955 179.527 177.584 -0.020 0.000 1.164 47 A CA 0.668 52.692 52.037 -0.022 0.000 0.697 47 A CB 0.049 19.031 19.000 -0.030 0.000 0.827 47 A HN 0.193 nan 8.150 nan 0.000 0.457 48 K N 0.445 120.832 120.400 -0.022 0.000 2.148 48 K HA 0.177 4.497 4.320 -0.000 0.000 0.204 48 K C 1.622 178.213 176.600 -0.014 0.000 1.050 48 K CA 1.638 57.914 56.287 -0.019 0.000 0.942 48 K CB -0.652 31.835 32.500 -0.021 0.000 0.724 48 K HN 0.179 nan 8.250 nan 0.000 0.446 49 A N 0.316 123.128 122.820 -0.013 0.000 2.125 49 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 49 A C 2.278 179.857 177.584 -0.008 0.000 1.156 49 A CA 1.702 53.733 52.037 -0.009 0.000 0.671 49 A CB -0.633 18.363 19.000 -0.007 0.000 0.794 49 A HN 0.502 nan 8.150 nan 0.000 0.459 50 S N -1.232 114.462 115.700 -0.009 0.000 2.510 50 S HA 0.268 4.738 4.470 -0.000 0.000 0.230 50 S C 2.165 176.760 174.600 -0.008 0.000 1.066 50 S CA 0.972 59.168 58.200 -0.007 0.000 0.941 50 S CB -0.415 62.781 63.200 -0.007 0.000 0.829 50 S HN 0.748 nan 8.310 nan 0.000 0.530 51 A N 1.385 124.198 122.820 -0.010 0.000 1.986 51 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 51 A C 2.323 179.901 177.584 -0.009 0.000 1.171 51 A CA 1.786 53.817 52.037 -0.011 0.000 0.640 51 A CB -1.335 17.657 19.000 -0.014 0.000 0.811 51 A HN 0.576 nan 8.150 nan 0.000 0.451 52 V N -1.332 118.576 119.914 -0.009 0.000 2.332 52 V HA -0.067 4.053 4.120 -0.000 0.000 0.248 52 V C 1.001 177.091 176.094 -0.006 0.000 1.055 52 V CA 2.647 64.942 62.300 -0.008 0.000 1.038 52 V CB -0.327 31.491 31.823 -0.007 0.000 0.651 52 V HN 0.713 nan 8.190 nan 0.000 0.450 53 K N 0.000 120.397 120.400 -0.006 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 53 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543