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 2qbh_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 0.000 175.946 176.117 -0.284 0.000 1.063 3 I CA 0.000 61.165 61.300 -0.226 0.000 1.566 3 I CB 0.000 37.925 38.000 -0.126 0.000 1.214 4 K N 5.578 125.739 120.400 -0.398 0.000 2.208 4 K HA 0.961 5.281 4.320 0.000 0.000 0.247 4 K C -1.331 175.079 176.600 -0.316 0.000 0.953 4 K CA -0.901 55.223 56.287 -0.271 0.000 0.837 4 K CB 3.007 35.401 32.500 -0.176 0.000 1.131 4 K HN 0.210 nan 8.250 nan 0.000 0.431 5 V N 1.149 120.959 119.914 -0.174 0.000 2.969 5 V HA 0.573 4.693 4.120 0.000 0.000 0.304 5 V C -1.302 174.764 176.094 -0.047 0.000 1.192 5 V CA -0.798 61.437 62.300 -0.109 0.000 0.962 5 V CB 2.060 33.837 31.823 -0.076 0.000 1.045 5 V HN 0.889 nan 8.190 nan 0.000 0.428 6 R N 2.936 123.428 120.500 -0.012 0.000 2.879 6 R HA 0.337 4.677 4.340 0.000 0.000 0.291 6 R C -1.646 174.672 176.300 0.030 0.000 1.246 6 R CA -0.368 55.731 56.100 -0.002 0.000 1.083 6 R CB 1.564 31.852 30.300 -0.019 0.000 1.274 6 R HN 0.825 nan 8.270 nan 0.000 0.393 7 E N 2.945 123.174 120.200 0.048 0.000 2.195 7 E HA 0.236 4.586 4.350 0.000 0.000 0.271 7 E C -0.645 175.909 176.600 -0.076 0.000 0.923 7 E CA -1.056 55.407 56.400 0.105 0.000 0.790 7 E CB 2.115 32.048 29.700 0.388 0.000 1.155 7 E HN 0.450 nan 8.360 nan 0.000 0.402 8 N N 1.417 120.094 118.700 -0.039 0.000 2.381 8 N HA -0.003 4.737 4.740 0.000 0.000 0.254 8 N C -0.808 174.474 175.510 -0.380 0.000 1.264 8 N CA 0.191 53.160 53.050 -0.136 0.000 0.942 8 N CB 0.470 38.943 38.487 -0.024 0.000 1.190 8 N HN 0.413 nan 8.380 nan 0.000 0.495 9 E N -0.449 119.562 120.200 -0.316 0.000 6.621 9 E HA -0.119 4.231 4.350 0.000 0.000 0.289 9 E C -2.461 173.663 176.600 -0.793 0.000 1.257 9 E CA 0.132 56.309 56.400 -0.373 0.000 1.311 9 E CB -0.519 29.109 29.700 -0.121 0.000 0.936 9 E HN 0.398 nan 8.360 nan 0.000 0.298 10 P HA -0.019 nan 4.420 nan 0.000 0.262 10 P C -0.806 176.347 177.300 -0.245 0.000 1.455 10 P CA 0.232 63.108 63.100 -0.374 0.000 1.217 10 P CB -0.759 30.838 31.700 -0.173 0.000 1.625 11 F N 0.331 120.283 119.950 0.002 0.000 2.403 11 F HA 0.356 4.883 4.527 0.000 0.000 0.355 11 F C 0.296 176.098 175.800 0.004 0.000 1.119 11 F CA -2.266 55.736 58.000 0.003 0.000 1.007 11 F CB 0.194 39.197 39.000 0.005 0.000 1.194 11 F HN -0.072 nan 8.300 nan 0.000 0.443 12 D N 3.439 123.963 120.400 0.208 0.000 2.709 12 D HA 0.030 4.670 4.640 0.000 0.000 0.231 12 D C -0.365 176.017 176.300 0.137 0.000 1.107 12 D CA 0.629 54.712 54.000 0.138 0.000 1.329 12 D CB 0.610 41.457 40.800 0.078 0.000 1.138 12 D HN 0.415 nan 8.370 nan 0.000 0.475 13 V N 0.488 120.516 119.914 0.190 0.000 2.612 13 V HA 0.437 4.557 4.120 0.000 0.000 0.301 13 V C 0.638 176.805 176.094 0.121 0.000 1.059 13 V CA -0.496 61.869 62.300 0.109 0.000 0.886 13 V CB 1.841 33.678 31.823 0.025 0.000 1.007 13 V HN 0.270 nan 8.190 nan 0.000 0.426 14 A N 6.259 129.124 122.820 0.075 0.000 1.930 14 A HA 0.225 4.545 4.320 0.000 0.000 0.215 14 A C 1.293 178.919 177.584 0.070 0.000 1.176 14 A CA 0.949 53.028 52.037 0.070 0.000 0.632 14 A CB -0.230 18.799 19.000 0.049 0.000 0.819 14 A HN 1.566 nan 8.150 nan 0.000 0.445 15 L N -0.982 120.274 121.223 0.055 0.000 3.632 15 L HA -0.189 4.151 4.340 0.000 0.000 0.510 15 L C 1.037 177.956 176.870 0.081 0.000 1.299 15 L CA 0.979 55.854 54.840 0.059 0.000 0.829 15 L CB -1.358 40.742 42.059 0.068 0.000 1.559 15 L HN 0.633 nan 8.230 nan 0.000 0.857 16 R N 0.402 120.943 120.500 0.067 0.000 2.193 16 R HA 0.032 4.372 4.340 0.000 0.000 0.213 16 R C 2.057 178.418 176.300 0.102 0.000 1.055 16 R CA 1.078 57.223 56.100 0.076 0.000 0.995 16 R CB 0.061 30.392 30.300 0.052 0.000 0.893 16 R HN 0.508 nan 8.270 nan 0.000 0.459 17 R N -0.365 120.185 120.500 0.083 0.000 2.189 17 R HA -0.266 4.074 4.340 0.000 0.000 0.252 17 R C 1.920 178.281 176.300 0.103 0.000 1.134 17 R CA 2.116 58.255 56.100 0.066 0.000 0.954 17 R CB -1.181 29.142 30.300 0.037 0.000 0.890 17 R HN 0.275 nan 8.270 nan 0.000 0.443 18 F N 1.786 121.739 119.950 0.005 0.000 2.087 18 F HA -0.285 4.242 4.527 0.000 0.000 0.299 18 F C 2.309 178.113 175.800 0.006 0.000 1.100 18 F CA 1.869 59.873 58.000 0.006 0.000 1.226 18 F CB -0.275 38.731 39.000 0.009 0.000 0.983 18 F HN -0.100 nan 8.300 nan 0.000 0.479 19 K N 0.300 120.888 120.400 0.313 0.000 1.987 19 K HA -0.170 4.150 4.320 0.000 0.000 0.216 19 K C 0.881 177.557 176.600 0.127 0.000 1.051 19 K CA 1.592 57.994 56.287 0.191 0.000 0.942 19 K CB -0.374 32.189 32.500 0.105 0.000 0.722 19 K HN 0.060 nan 8.250 nan 0.000 0.444 20 R N 0.343 120.893 120.500 0.083 0.000 4.138 20 R HA 0.135 4.475 4.340 0.000 0.000 0.206 20 R C 0.104 176.415 176.300 0.018 0.000 1.667 20 R CA 0.378 56.504 56.100 0.044 0.000 1.481 20 R CB -0.084 30.235 30.300 0.032 0.000 1.388 20 R HN 0.288 nan 8.270 nan 0.000 0.776 21 S N -2.548 113.156 115.700 0.006 0.000 2.631 21 S HA 0.011 4.481 4.470 0.000 0.000 0.248 21 S C 0.841 175.407 174.600 -0.057 0.000 0.949 21 S CA 0.041 58.212 58.200 -0.048 0.000 1.470 21 S CB -0.548 62.583 63.200 -0.115 0.000 1.248 21 S HN 0.502 nan 8.310 nan 0.000 0.662 22 C N -1.121 118.175 119.300 -0.007 0.000 5.133 22 C HA 0.537 4.997 4.460 0.000 0.000 0.475 22 C C 0.678 175.690 174.990 0.038 0.000 1.286 22 C CA 0.032 59.054 59.018 0.006 0.000 2.394 22 C CB 0.086 27.828 27.740 0.003 0.000 3.130 22 C HN 0.387 nan 8.230 nan 0.000 0.490 23 E N 0.853 121.088 120.200 0.058 0.000 4.039 23 E HA 0.345 4.695 4.350 0.000 0.000 0.144 23 E C 0.013 176.640 176.600 0.045 0.000 1.036 23 E CA -0.370 56.062 56.400 0.053 0.000 0.882 23 E CB -0.097 29.644 29.700 0.068 0.000 1.874 23 E HN 0.117 nan 8.360 nan 0.000 0.392 24 K N 0.099 120.526 120.400 0.044 0.000 1.699 24 K HA -0.260 4.060 4.320 0.000 0.000 0.127 24 K C 0.490 177.105 176.600 0.025 0.000 1.157 24 K CA 1.572 57.879 56.287 0.034 0.000 0.341 24 K CB -1.805 30.719 32.500 0.040 0.000 0.645 24 K HN 0.572 nan 8.250 nan 0.000 0.848 25 A N -0.520 122.313 122.820 0.022 0.000 2.307 25 A HA 0.414 4.734 4.320 0.000 0.000 0.271 25 A C 1.765 179.359 177.584 0.018 0.000 1.188 25 A CA 2.107 54.154 52.037 0.017 0.000 0.810 25 A CB -0.707 18.302 19.000 0.015 0.000 1.123 25 A HN 1.669 nan 8.150 nan 0.000 0.509 26 G N -2.404 106.407 108.800 0.017 0.000 2.855 26 G HA2 -0.326 3.634 3.960 0.000 0.000 0.231 26 G HA3 -0.326 3.634 3.960 0.000 0.000 0.231 26 G C 0.930 175.845 174.900 0.024 0.000 1.242 26 G CA 1.350 46.463 45.100 0.021 0.000 0.789 26 G HN 1.589 nan 8.290 nan 0.000 0.517 27 V N 0.918 120.845 119.914 0.021 0.000 3.506 27 V HA 0.432 4.552 4.120 0.000 0.000 0.263 27 V C 2.428 178.530 176.094 0.013 0.000 1.203 27 V CA 1.513 63.825 62.300 0.021 0.000 1.133 27 V CB 0.246 32.082 31.823 0.022 0.000 0.802 27 V HN 0.415 nan 8.190 nan 0.000 0.459 28 L N 0.278 121.507 121.223 0.010 0.000 2.379 28 L HA 0.296 4.636 4.340 0.000 0.000 0.190 28 L C 2.638 179.504 176.870 -0.007 0.000 1.111 28 L CA 1.095 55.936 54.840 0.002 0.000 0.820 28 L CB -0.563 41.499 42.059 0.004 0.000 1.046 28 L HN 0.234 nan 8.230 nan 0.000 0.485 29 A N -0.342 122.476 122.820 -0.002 0.000 2.139 29 A HA -0.267 4.053 4.320 0.000 0.000 0.221 29 A C 2.083 179.656 177.584 -0.018 0.000 1.159 29 A CA 1.966 53.998 52.037 -0.008 0.000 0.662 29 A CB -0.508 18.494 19.000 0.003 0.000 0.796 29 A HN 0.533 nan 8.150 nan 0.000 0.463 30 E N -0.620 119.576 120.200 -0.007 0.000 2.190 30 E HA -0.012 4.338 4.350 0.000 0.000 0.191 30 E C 1.000 177.564 176.600 -0.060 0.000 0.978 30 E CA 0.999 57.395 56.400 -0.007 0.000 0.839 30 E CB 0.184 29.910 29.700 0.044 0.000 0.787 30 E HN 0.362 nan 8.360 nan 0.000 0.473 31 V N 0.923 120.810 119.914 -0.044 0.000 3.621 31 V HA 0.099 4.219 4.120 0.000 0.000 0.285 31 V C 2.059 178.117 176.094 -0.060 0.000 1.346 31 V CA 0.361 62.629 62.300 -0.054 0.000 1.104 31 V CB -0.008 31.800 31.823 -0.025 0.000 0.913 31 V HN 0.162 nan 8.190 nan 0.000 0.432 32 R N 0.750 121.215 120.500 -0.059 0.000 2.066 32 R HA -0.037 4.303 4.340 0.000 0.000 0.232 32 R C 1.793 178.052 176.300 -0.069 0.000 1.131 32 R CA 1.140 57.209 56.100 -0.052 0.000 0.955 32 R CB 0.144 30.419 30.300 -0.041 0.000 0.851 32 R HN 0.355 nan 8.270 nan 0.000 0.432 33 R N 0.107 120.544 120.500 -0.105 0.000 2.740 33 R HA 0.144 4.484 4.340 0.000 0.000 0.223 33 R C -0.279 175.922 176.300 -0.164 0.000 1.362 33 R CA -0.685 55.343 56.100 -0.120 0.000 1.069 33 R CB 0.514 30.736 30.300 -0.130 0.000 1.739 33 R HN 0.141 nan 8.270 nan 0.000 0.533 34 R N 0.748 121.147 120.500 -0.169 0.000 2.973 34 R HA -0.074 4.266 4.340 0.000 0.000 0.277 34 R C 0.766 176.854 176.300 -0.354 0.000 1.000 34 R CA 0.281 56.269 56.100 -0.187 0.000 1.175 34 R CB 0.014 30.232 30.300 -0.136 0.000 1.113 34 R HN 0.442 nan 8.270 nan 0.000 0.495 35 E N -0.484 119.478 120.200 -0.396 0.000 3.541 35 E HA 0.100 4.450 4.350 0.000 0.000 0.521 35 E C 0.665 176.778 176.600 -0.813 0.000 0.390 35 E CA 1.082 57.139 56.400 -0.571 0.000 3.173 35 E CB -0.094 29.215 29.700 -0.650 0.000 2.100 35 E HN 0.628 nan 8.360 nan 0.000 0.407 36 F N -4.045 115.356 119.950 -0.915 0.000 1.721 36 F HA -0.039 4.488 4.527 0.000 0.000 0.252 36 F C 0.375 175.883 175.800 -0.487 0.000 1.228 36 F CA 0.121 57.803 58.000 -0.530 0.000 1.311 36 F CB 0.637 39.484 39.000 -0.255 0.000 1.923 36 F HN 0.306 nan 8.300 nan 0.000 0.231 37 Y N -0.230 120.205 120.300 0.225 0.000 2.765 37 Y HA -0.528 4.022 4.550 0.000 0.000 0.475 37 Y C 1.871 177.818 175.900 0.078 0.000 1.140 37 Y CA 1.602 59.770 58.100 0.114 0.000 2.801 37 Y CB -1.438 37.072 38.460 0.083 0.000 1.100 37 Y HN 0.290 nan 8.280 nan 0.000 0.598 38 E N 1.307 121.656 120.200 0.249 0.000 2.206 38 E HA 0.051 4.401 4.350 0.000 0.000 0.195 38 E C 1.483 178.108 176.600 0.042 0.000 0.935 38 E CA 1.302 57.773 56.400 0.120 0.000 0.875 38 E CB -0.213 29.556 29.700 0.115 0.000 0.841 38 E HN 0.519 nan 8.360 nan 0.000 0.477 39 K N 1.919 122.362 120.400 0.072 0.000 2.173 39 K HA -0.139 4.181 4.320 0.000 0.000 0.207 39 K C -0.765 175.649 176.600 -0.310 0.000 1.046 39 K CA 1.765 58.038 56.287 -0.023 0.000 0.929 39 K CB -1.299 31.327 32.500 0.209 0.000 0.720 39 K HN 0.367 nan 8.250 nan 0.000 0.453 40 P HA -0.146 nan 4.420 nan 0.000 0.214 40 P C 1.278 178.425 177.300 -0.255 0.000 1.162 40 P CA 1.735 64.515 63.100 -0.533 0.000 0.871 40 P CB -0.335 31.119 31.700 -0.410 0.000 0.783 41 T N -2.721 111.751 114.554 -0.135 0.000 3.026 41 T HA -0.104 4.246 4.350 0.000 0.000 0.271 41 T C 1.422 176.075 174.700 -0.078 0.000 1.149 41 T CA 1.923 63.976 62.100 -0.079 0.000 1.088 41 T CB -1.379 67.469 68.868 -0.033 0.000 0.857 41 T HN 0.366 nan 8.240 nan 0.000 0.551 42 T N -0.866 113.624 114.554 -0.106 0.000 3.447 42 T HA 0.258 4.608 4.350 0.000 0.000 0.218 42 T C 1.530 176.167 174.700 -0.106 0.000 0.972 42 T CA 0.270 62.321 62.100 -0.083 0.000 1.264 42 T CB -0.370 68.463 68.868 -0.057 0.000 1.284 42 T HN 0.167 nan 8.240 nan 0.000 0.361 43 E N 1.448 121.566 120.200 -0.137 0.000 2.164 43 E HA -0.231 4.119 4.350 0.000 0.000 0.206 43 E C 2.269 178.784 176.600 -0.141 0.000 1.032 43 E CA 1.608 57.926 56.400 -0.137 0.000 0.832 43 E CB -0.126 29.463 29.700 -0.184 0.000 0.742 43 E HN 0.392 nan 8.360 nan 0.000 0.460 44 R N -0.232 120.155 120.500 -0.189 0.000 2.080 44 R HA 0.138 4.478 4.340 0.000 0.000 0.222 44 R C 1.807 178.052 176.300 -0.093 0.000 1.107 44 R CA 1.142 57.155 56.100 -0.145 0.000 0.980 44 R CB 0.038 30.233 30.300 -0.175 0.000 0.879 44 R HN -0.004 nan 8.270 nan 0.000 0.439 45 K N 0.325 120.672 120.400 -0.089 0.000 2.551 45 K HA 0.028 4.348 4.320 0.000 0.000 0.192 45 K C 1.234 177.806 176.600 -0.048 0.000 1.027 45 K CA 0.448 56.700 56.287 -0.059 0.000 1.059 45 K CB 0.228 32.696 32.500 -0.053 0.000 0.831 45 K HN 0.108 nan 8.250 nan 0.000 0.508 46 R N -0.501 119.968 120.500 -0.052 0.000 2.237 46 R HA 0.137 4.477 4.340 0.000 0.000 0.195 46 R C 1.979 178.260 176.300 -0.033 0.000 0.956 46 R CA 0.398 56.475 56.100 -0.039 0.000 1.029 46 R CB 0.191 30.467 30.300 -0.040 0.000 0.972 46 R HN 0.048 nan 8.270 nan 0.000 0.493 47 A N 2.085 124.883 122.820 -0.038 0.000 2.125 47 A HA -0.211 4.109 4.320 0.000 0.000 0.219 47 A C 1.943 179.513 177.584 -0.024 0.000 1.156 47 A CA 1.579 53.599 52.037 -0.030 0.000 0.671 47 A CB -0.223 18.757 19.000 -0.033 0.000 0.794 47 A HN 0.251 nan 8.150 nan 0.000 0.459 48 K N 0.160 120.545 120.400 -0.025 0.000 2.103 48 K HA 0.190 4.510 4.320 0.000 0.000 0.204 48 K C 1.768 178.357 176.600 -0.017 0.000 1.052 48 K CA 1.578 57.853 56.287 -0.021 0.000 0.945 48 K CB -0.690 31.798 32.500 -0.021 0.000 0.722 48 K HN 0.168 nan 8.250 nan 0.000 0.443 49 A N 0.483 123.292 122.820 -0.018 0.000 1.972 49 A HA -0.133 4.187 4.320 0.000 0.000 0.219 49 A C 2.360 179.937 177.584 -0.013 0.000 1.169 49 A CA 1.956 53.984 52.037 -0.014 0.000 0.635 49 A CB -0.838 18.153 19.000 -0.014 0.000 0.810 49 A HN 0.500 nan 8.150 nan 0.000 0.446 50 S N -1.313 114.379 115.700 -0.014 0.000 2.470 50 S HA 0.275 4.745 4.470 0.000 0.000 0.222 50 S C 2.004 176.597 174.600 -0.012 0.000 1.024 50 S CA 0.998 59.191 58.200 -0.012 0.000 0.931 50 S CB -0.279 62.913 63.200 -0.012 0.000 0.791 50 S HN 0.708 nan 8.310 nan 0.000 0.513 51 A N 0.831 123.643 122.820 -0.013 0.000 1.897 51 A HA 0.085 4.405 4.320 0.000 0.000 0.215 51 A C 2.248 179.826 177.584 -0.011 0.000 1.181 51 A CA 1.359 53.388 52.037 -0.013 0.000 0.620 51 A CB -1.224 17.768 19.000 -0.014 0.000 0.821 51 A HN 0.474 nan 8.150 nan 0.000 0.443 52 V N -1.074 118.834 119.914 -0.011 0.000 2.453 52 V HA -0.076 4.044 4.120 0.000 0.000 0.252 52 V C 0.933 177.022 176.094 -0.008 0.000 1.068 52 V CA 2.554 64.848 62.300 -0.009 0.000 1.070 52 V CB -0.449 31.368 31.823 -0.009 0.000 0.664 52 V HN 0.637 nan 8.190 nan 0.000 0.461 53 K N 0.000 120.395 120.400 -0.008 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 53 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543