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 2zp9_1_E DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCERAGX XXGTPCPACS GKGVILTAQG YTLLDFIQKH DATA SEQUENCE LN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 V N 0.402 120.315 119.914 -0.002 0.000 2.250 2 V HA -0.116 4.004 4.120 -0.001 0.000 0.250 2 V C 1.197 177.290 176.094 -0.001 0.000 1.060 2 V CA 1.402 63.701 62.300 -0.003 0.000 1.030 2 V CB -0.772 31.047 31.823 -0.006 0.000 0.643 2 V HN 0.803 nan 8.190 nan 0.000 0.445 3 I N 1.614 122.184 120.570 -0.000 0.000 2.304 3 I HA 0.604 4.774 4.170 -0.001 0.000 0.291 3 I C 0.316 176.435 176.117 0.003 0.000 1.018 3 I CA 0.002 61.304 61.300 0.002 0.000 1.260 3 I CB 1.019 39.021 38.000 0.003 0.000 1.390 3 I HN 0.399 nan 8.210 nan 0.000 0.475 4 A N 4.468 127.290 122.820 0.004 0.000 2.311 4 A HA 0.509 4.829 4.320 -0.001 0.000 0.334 4 A C 1.052 178.638 177.584 0.004 0.000 1.139 4 A CA -0.448 51.591 52.037 0.003 0.000 0.830 4 A CB 0.868 19.870 19.000 0.003 0.000 1.234 4 A HN 0.753 nan 8.150 nan 0.000 0.483 5 T N 0.415 114.971 114.554 0.003 0.000 2.720 5 T HA -0.148 4.202 4.350 -0.001 0.000 0.268 5 T C 1.105 175.806 174.700 0.002 0.000 1.037 5 T CA 1.873 63.974 62.100 0.002 0.000 1.144 5 T CB -0.332 68.536 68.868 0.000 0.000 0.864 5 T HN 0.687 nan 8.240 nan 0.000 0.444 6 D N 1.460 121.861 120.400 0.002 0.000 2.158 6 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 6 D C 1.633 177.937 176.300 0.006 0.000 0.995 6 D CA 1.059 55.061 54.000 0.003 0.000 0.846 6 D CB -0.270 40.532 40.800 0.004 0.000 0.941 6 D HN 0.376 nan 8.370 nan 0.000 0.456 7 D N -0.168 120.236 120.400 0.007 0.000 2.347 7 D HA 0.003 4.643 4.640 -0.001 0.000 0.215 7 D C 2.059 178.368 176.300 0.014 0.000 0.976 7 D CA 0.160 54.166 54.000 0.011 0.000 0.884 7 D CB 0.357 41.163 40.800 0.010 0.000 0.915 7 D HN 0.291 nan 8.370 nan 0.000 0.526 8 L N -0.062 121.167 121.223 0.009 0.000 2.425 8 L HA 0.158 4.497 4.340 -0.001 0.000 0.215 8 L C 0.440 177.310 176.870 -0.001 0.000 1.065 8 L CA 0.278 55.123 54.840 0.008 0.000 0.842 8 L CB 0.425 42.486 42.059 0.003 0.000 1.033 8 L HN -0.031 nan 8.230 nan 0.000 0.474 9 E N -0.817 119.381 120.200 -0.003 0.000 2.378 9 E HA 0.448 4.797 4.350 -0.001 0.000 0.283 9 E C -1.454 175.143 176.600 -0.005 0.000 0.979 9 E CA -0.788 55.605 56.400 -0.012 0.000 0.795 9 E CB 1.869 31.554 29.700 -0.026 0.000 1.221 9 E HN -0.217 nan 8.360 nan 0.000 0.428 10 V N 0.681 120.594 119.914 -0.003 0.000 2.547 10 V HA 0.713 4.833 4.120 -0.001 0.000 0.299 10 V C 0.510 176.602 176.094 -0.002 0.000 1.040 10 V CA -0.686 61.615 62.300 0.001 0.000 0.913 10 V CB 1.399 33.226 31.823 0.007 0.000 0.992 10 V HN 0.896 nan 8.190 nan 0.000 0.449 11 A N 2.415 125.234 122.820 -0.001 0.000 2.524 11 A HA 0.222 4.542 4.320 -0.001 0.000 0.250 11 A C 0.591 178.174 177.584 -0.000 0.000 1.078 11 A CA 0.030 52.066 52.037 -0.002 0.000 0.761 11 A CB -0.210 18.789 19.000 -0.001 0.000 1.012 11 A HN 1.309 nan 8.150 nan 0.000 0.500 12 C N 6.807 126.106 119.300 -0.002 0.000 2.601 12 C HA 0.244 4.704 4.460 -0.001 0.000 0.405 12 C C -0.270 174.721 174.990 0.002 0.000 1.441 12 C CA -0.897 58.121 59.018 0.000 0.000 1.555 12 C CB -0.332 27.407 27.740 -0.001 0.000 2.450 12 C HN 0.754 nan 8.230 nan 0.000 0.614 13 P HA -0.100 nan 4.420 nan 0.000 0.225 13 P C 1.191 178.492 177.300 0.003 0.000 1.148 13 P CA 1.370 64.472 63.100 0.003 0.000 0.779 13 P CB 0.132 31.835 31.700 0.005 0.000 0.780 14 K N 0.245 120.647 120.400 0.003 0.000 2.078 14 K HA -0.014 4.306 4.320 -0.001 0.000 0.203 14 K C 1.139 177.740 176.600 0.001 0.000 1.043 14 K CA 1.320 57.608 56.287 0.002 0.000 0.960 14 K CB -0.042 32.459 32.500 0.003 0.000 0.761 14 K HN 0.199 nan 8.250 nan 0.000 0.448 15 C N 1.970 121.270 119.300 0.001 0.000 2.361 15 C HA 0.411 4.871 4.460 -0.001 0.000 0.336 15 C C -0.597 174.393 174.990 -0.001 0.000 1.406 15 C CA -1.062 57.956 59.018 -0.000 0.000 1.763 15 C CB -1.584 26.155 27.740 -0.001 0.000 2.761 15 C HN 0.314 nan 8.230 nan 0.000 0.566 16 E N 1.526 121.726 120.200 -0.000 0.000 1.517 16 E HA -0.240 4.110 4.350 -0.001 0.000 0.274 16 E C 1.082 177.681 176.600 -0.002 0.000 0.503 16 E CA 0.658 57.058 56.400 -0.001 0.000 0.958 16 E CB -0.269 29.431 29.700 -0.000 0.000 0.809 16 E HN 0.709 nan 8.360 nan 0.000 0.336 17 R N 0.432 120.930 120.500 -0.003 0.000 3.862 17 R HA -0.362 3.978 4.340 -0.001 0.000 0.470 17 R C 1.295 177.592 176.300 -0.004 0.000 0.879 17 R CA 1.560 57.658 56.100 -0.004 0.000 1.508 17 R CB -1.667 28.631 30.300 -0.004 0.000 2.170 17 R HN 0.533 nan 8.270 nan 0.000 0.496 18 A N -0.280 122.538 122.820 -0.004 0.000 1.872 18 A HA 0.440 4.760 4.320 -0.001 0.000 0.214 18 A C 1.465 179.047 177.584 -0.004 0.000 1.187 18 A CA 1.977 54.012 52.037 -0.004 0.000 0.614 18 A CB -0.569 18.429 19.000 -0.002 0.000 0.826 18 A HN 1.463 nan 8.150 nan 0.000 0.442 24 T N -0.121 114.433 114.554 -0.001 0.000 2.831 24 T HA 0.844 5.194 4.350 -0.001 0.000 0.287 24 T C -2.729 171.970 174.700 -0.001 0.000 1.070 24 T CA -1.683 60.416 62.100 -0.001 0.000 1.010 24 T CB 1.947 70.814 68.868 -0.000 0.000 1.264 24 T HN 0.380 nan 8.240 nan 0.000 0.532 25 P HA 0.167 nan 4.420 nan 0.000 0.260 25 P C 0.414 177.714 177.300 -0.000 0.000 1.207 25 P CA -0.405 62.694 63.100 -0.001 0.000 0.780 25 P CB -0.694 31.006 31.700 -0.001 0.000 0.789 26 C N 7.837 127.137 119.300 -0.000 0.000 2.419 26 C HA -0.004 4.456 4.460 -0.001 0.000 0.398 26 C C -0.324 174.667 174.990 0.001 0.000 1.498 26 C CA -0.993 58.025 59.018 0.000 0.000 1.494 26 C CB -0.727 27.013 27.740 -0.000 0.000 2.485 26 C HN 0.525 nan 8.230 nan 0.000 0.608 27 P HA -0.020 nan 4.420 nan 0.000 0.220 27 P C 1.450 178.754 177.300 0.006 0.000 1.152 27 P CA 2.360 65.463 63.100 0.004 0.000 0.812 27 P CB -0.087 31.616 31.700 0.004 0.000 0.792 28 A N 0.469 123.292 122.820 0.006 0.000 1.902 28 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 28 A C 2.399 179.988 177.584 0.008 0.000 1.181 28 A CA 2.125 54.167 52.037 0.008 0.000 0.623 28 A CB -1.642 17.361 19.000 0.007 0.000 0.818 28 A HN 0.476 nan 8.150 nan 0.000 0.443 29 C N -4.029 115.273 119.300 0.004 0.000 3.070 29 C HA 0.546 5.006 4.460 -0.001 0.000 0.280 29 C C 1.137 176.126 174.990 -0.001 0.000 1.264 29 C CA 0.245 59.264 59.018 0.001 0.000 1.690 29 C CB -0.672 27.066 27.740 -0.004 0.000 2.049 29 C HN 0.647 nan 8.230 nan 0.000 0.636 30 S N 0.637 116.337 115.700 0.001 0.000 3.682 30 S HA -0.001 4.469 4.470 -0.001 0.000 0.354 30 S C 1.348 175.946 174.600 -0.004 0.000 1.034 30 S CA 1.322 59.523 58.200 0.000 0.000 1.084 30 S CB -1.859 61.343 63.200 0.002 0.000 0.903 30 S HN 2.335 nan 8.310 nan 0.000 0.470 31 G N 0.353 109.150 108.800 -0.004 0.000 2.212 31 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.266 31 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.266 31 G C 0.845 175.740 174.900 -0.009 0.000 0.978 31 G CA 0.816 45.912 45.100 -0.006 0.000 0.632 31 G HN 0.548 nan 8.290 nan 0.000 0.537 32 K N 0.353 120.746 120.400 -0.013 0.000 2.148 32 K HA 0.116 4.436 4.320 -0.001 0.000 0.204 32 K C 2.189 178.779 176.600 -0.017 0.000 1.050 32 K CA 1.327 57.602 56.287 -0.019 0.000 0.942 32 K CB -0.519 31.964 32.500 -0.028 0.000 0.724 32 K HN 1.502 nan 8.250 nan 0.000 0.446 33 G N 1.045 109.838 108.800 -0.013 0.000 2.162 33 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.260 33 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.260 33 G C -0.053 174.839 174.900 -0.012 0.000 0.976 33 G CA 0.468 45.562 45.100 -0.010 0.000 0.655 33 G HN 0.270 nan 8.290 nan 0.000 0.533 34 V N 0.165 120.069 119.914 -0.017 0.000 2.882 34 V HA 0.623 4.743 4.120 -0.001 0.000 0.295 34 V C -0.924 175.154 176.094 -0.027 0.000 1.273 34 V CA -0.956 61.332 62.300 -0.020 0.000 0.949 34 V CB 1.778 33.588 31.823 -0.023 0.000 1.071 34 V HN 0.381 nan 8.190 nan 0.000 0.432 35 I N 6.402 126.960 120.570 -0.019 0.000 2.377 35 I HA 0.455 4.625 4.170 -0.001 0.000 0.293 35 I C -0.107 175.996 176.117 -0.024 0.000 0.987 35 I CA -0.437 60.852 61.300 -0.018 0.000 1.185 35 I CB 1.607 39.611 38.000 0.006 0.000 1.341 35 I HN 0.377 nan 8.210 nan 0.000 0.455 36 L N 5.130 126.318 121.223 -0.058 0.000 2.395 36 L HA 0.332 4.671 4.340 -0.001 0.000 0.269 36 L C 0.913 177.798 176.870 0.025 0.000 1.133 36 L CA -0.419 54.377 54.840 -0.074 0.000 0.812 36 L CB 1.173 43.078 42.059 -0.257 0.000 1.125 36 L HN 0.683 nan 8.230 nan 0.000 0.452 37 T N -0.869 113.711 114.554 0.044 0.000 2.788 37 T HA 0.340 4.689 4.350 -0.001 0.000 0.280 37 T C 1.154 175.958 174.700 0.173 0.000 0.984 37 T CA -0.095 62.059 62.100 0.091 0.000 0.972 37 T CB 1.414 70.316 68.868 0.057 0.000 1.039 37 T HN 0.636 nan 8.240 nan 0.000 0.530 38 A N 0.312 123.224 122.820 0.153 0.000 1.877 38 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 38 A C 2.395 180.067 177.584 0.148 0.000 1.186 38 A CA 2.042 54.175 52.037 0.160 0.000 0.620 38 A CB -1.410 17.633 19.000 0.071 0.000 0.822 38 A HN 0.896 nan 8.150 nan 0.000 0.443 39 Q N 0.214 120.069 119.800 0.092 0.000 2.135 39 Q HA -0.075 4.265 4.340 -0.001 0.000 0.204 39 Q C 1.857 177.907 176.000 0.083 0.000 0.981 39 Q CA 2.276 58.122 55.803 0.071 0.000 0.856 39 Q CB -1.135 27.628 28.738 0.042 0.000 0.902 39 Q HN 0.507 nan 8.270 nan 0.000 0.425 40 G N -0.876 107.973 108.800 0.081 0.000 2.480 40 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.216 40 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.216 40 G C 1.054 175.997 174.900 0.072 0.000 1.200 40 G CA 0.982 46.109 45.100 0.045 0.000 0.782 40 G HN 0.446 nan 8.290 nan 0.000 0.554 41 Y N 1.693 122.009 120.300 0.028 0.000 2.081 41 Y HA -0.204 4.346 4.550 0.001 0.000 0.280 41 Y C 3.439 179.369 175.900 0.051 0.000 1.163 41 Y CA 2.040 60.160 58.100 0.033 0.000 1.135 41 Y CB -0.856 37.620 38.460 0.026 0.000 0.970 41 Y HN 0.203 nan 8.280 nan 0.000 0.498 42 T N 0.679 115.377 114.554 0.239 0.000 2.592 42 T HA -0.300 4.050 4.350 -0.001 0.000 0.267 42 T C 2.029 176.831 174.700 0.171 0.000 1.060 42 T CA 2.066 64.261 62.100 0.158 0.000 1.167 42 T CB -0.896 68.029 68.868 0.095 0.000 0.863 42 T HN 0.249 nan 8.240 nan 0.000 0.431 43 L N -0.116 121.191 121.223 0.139 0.000 1.994 43 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 43 L C 2.565 179.555 176.870 0.199 0.000 1.071 43 L CA 0.926 55.859 54.840 0.155 0.000 0.745 43 L CB -0.632 41.484 42.059 0.095 0.000 0.892 43 L HN 0.167 nan 8.230 nan 0.000 0.431 44 L N 0.165 121.467 121.223 0.131 0.000 2.017 44 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 44 L C 2.076 179.009 176.870 0.105 0.000 1.073 44 L CA 1.963 56.858 54.840 0.091 0.000 0.745 44 L CB -0.505 41.565 42.059 0.018 0.000 0.894 44 L HN 0.208 nan 8.230 nan 0.000 0.432 45 D N -1.401 119.088 120.400 0.149 0.000 2.117 45 D HA -0.288 4.352 4.640 -0.001 0.000 0.197 45 D C 2.036 178.402 176.300 0.112 0.000 0.987 45 D CA 1.413 55.489 54.000 0.126 0.000 0.829 45 D CB -0.225 40.672 40.800 0.161 0.000 0.961 45 D HN 0.415 nan 8.370 nan 0.000 0.460 46 F N 0.609 120.604 119.950 0.076 0.000 2.134 46 F HA -0.142 4.385 4.527 -0.001 0.000 0.299 46 F C 1.951 177.835 175.800 0.139 0.000 1.097 46 F CA 1.108 59.185 58.000 0.129 0.000 1.264 46 F CB -0.128 38.951 39.000 0.131 0.000 1.001 46 F HN -0.056 nan 8.300 nan 0.000 0.479 47 I N 0.685 121.274 120.570 0.031 0.000 2.202 47 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 47 I C 2.449 178.481 176.117 -0.142 0.000 1.091 47 I CA 1.655 62.913 61.300 -0.070 0.000 1.368 47 I CB -1.629 36.421 38.000 0.083 0.000 1.058 47 I HN 0.331 nan 8.210 nan 0.000 0.410 48 Q N 1.128 120.873 119.800 -0.091 0.000 2.124 48 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 48 Q C 2.254 178.146 176.000 -0.179 0.000 0.977 48 Q CA 1.672 57.416 55.803 -0.099 0.000 0.850 48 Q CB -0.070 28.636 28.738 -0.054 0.000 0.901 48 Q HN 0.274 nan 8.270 nan 0.000 0.429 49 K N -1.238 118.987 120.400 -0.292 0.000 2.288 49 K HA -0.130 4.189 4.320 -0.001 0.000 0.201 49 K C 0.794 176.983 176.600 -0.684 0.000 1.048 49 K CA 1.009 57.002 56.287 -0.491 0.000 0.956 49 K CB 0.215 32.348 32.500 -0.611 0.000 0.746 49 K HN 0.462 nan 8.250 nan 0.000 0.461 50 H N -1.231 117.659 119.070 -0.298 0.000 3.241 50 H HA 0.084 4.639 4.556 -0.001 0.000 0.260 50 H C -0.262 174.948 175.328 -0.197 0.000 1.084 50 H CA -0.419 55.454 56.048 -0.291 0.000 1.203 50 H CB 0.383 29.847 29.762 -0.495 0.000 1.524 50 H HN 0.006 nan 8.280 nan 0.000 0.521 51 L N 3.166 124.335 121.223 -0.090 0.000 2.513 51 L HA -0.028 4.312 4.340 -0.001 0.000 0.272 51 L C -0.053 176.798 176.870 -0.032 0.000 1.187 51 L CA 0.427 55.238 54.840 -0.049 0.000 0.895 51 L CB -0.337 41.695 42.059 -0.046 0.000 1.147 51 L HN 0.282 nan 8.230 nan 0.000 0.483 52 N N 0.000 118.691 118.700 -0.015 0.000 1.763 52 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 52 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 52 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 52 N HN 0.000 nan 8.380 nan 0.000 0.667