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_I DATA FIRST_RESID 5 DATA SEQUENCE TDDLEVACPK CEXXXXXXXX XCPACSGKGV ILTAQGYTLL DFIQKHLN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.680 174.700 -0.034 0.000 1.109 5 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 5 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 6 D N 2.146 122.529 120.400 -0.028 0.000 2.190 6 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 6 D C 1.340 177.619 176.300 -0.035 0.000 0.992 6 D CA 1.318 55.300 54.000 -0.029 0.000 0.854 6 D CB -0.159 40.628 40.800 -0.022 0.000 0.936 6 D HN 0.492 nan 8.370 nan 0.000 0.462 7 D N -0.496 119.882 120.400 -0.036 0.000 2.363 7 D HA 0.038 4.678 4.640 -0.000 0.000 0.226 7 D C 1.606 177.873 176.300 -0.055 0.000 1.020 7 D CA 0.427 54.404 54.000 -0.039 0.000 0.892 7 D CB 0.454 41.234 40.800 -0.033 0.000 0.900 7 D HN 0.328 nan 8.370 nan 0.000 0.531 8 L N -0.194 120.990 121.223 -0.065 0.000 2.777 8 L HA 0.192 4.532 4.340 -0.000 0.000 0.172 8 L C 0.766 177.567 176.870 -0.115 0.000 1.179 8 L CA -0.119 54.663 54.840 -0.096 0.000 0.859 8 L CB 0.028 42.038 42.059 -0.081 0.000 1.269 8 L HN -0.274 nan 8.230 nan 0.000 0.511 9 E N 1.072 121.223 120.200 -0.083 0.000 2.283 9 E HA 0.428 4.778 4.350 -0.000 0.000 0.278 9 E C -1.169 175.397 176.600 -0.056 0.000 1.027 9 E CA -0.301 56.054 56.400 -0.075 0.000 0.843 9 E CB 2.322 31.992 29.700 -0.051 0.000 1.062 9 E HN -0.081 nan 8.360 nan 0.000 0.401 10 V N 1.427 121.310 119.914 -0.051 0.000 2.914 10 V HA 0.441 4.561 4.120 -0.000 0.000 0.314 10 V C -0.187 175.894 176.094 -0.021 0.000 1.084 10 V CA -1.096 61.185 62.300 -0.032 0.000 0.963 10 V CB 1.924 33.730 31.823 -0.029 0.000 1.025 10 V HN 0.819 nan 8.190 nan 0.000 0.432 11 A N 1.589 124.400 122.820 -0.014 0.000 2.491 11 A HA 0.223 4.543 4.320 -0.000 0.000 0.261 11 A C 0.519 178.101 177.584 -0.003 0.000 1.101 11 A CA 0.106 52.138 52.037 -0.008 0.000 0.772 11 A CB -0.312 18.684 19.000 -0.006 0.000 1.043 11 A HN 1.223 nan 8.150 nan 0.000 0.501 12 C N 6.941 126.241 119.300 0.000 0.000 2.519 12 C HA 0.178 4.638 4.460 -0.000 0.000 0.402 12 C C -0.219 174.774 174.990 0.005 0.000 1.475 12 C CA -0.733 58.288 59.018 0.006 0.000 1.504 12 C CB -0.321 27.424 27.740 0.009 0.000 2.454 12 C HN 0.761 nan 8.230 nan 0.000 0.615 13 P HA -0.108 nan 4.420 nan 0.000 0.226 13 P C 1.215 178.518 177.300 0.005 0.000 1.153 13 P CA 1.340 64.443 63.100 0.005 0.000 0.777 13 P CB 0.084 31.788 31.700 0.006 0.000 0.794 14 K N 0.521 120.925 120.400 0.007 0.000 2.029 14 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 14 K C 1.311 177.914 176.600 0.006 0.000 1.042 14 K CA 1.511 57.802 56.287 0.007 0.000 0.949 14 K CB -0.118 32.387 32.500 0.008 0.000 0.740 14 K HN 0.207 nan 8.250 nan 0.000 0.442 15 C N 1.935 121.238 119.300 0.006 0.000 2.395 15 C HA 0.416 4.876 4.460 -0.000 0.000 0.315 15 C C -0.252 174.741 174.990 0.004 0.000 1.399 15 C CA -1.189 57.832 59.018 0.005 0.000 1.788 15 C CB -1.571 26.173 27.740 0.006 0.000 2.564 15 C HN 0.484 nan 8.230 nan 0.000 0.552 27 P HA 0.078 nan 4.420 nan 0.000 0.220 27 P C 1.459 178.767 177.300 0.015 0.000 1.152 27 P CA 2.009 65.116 63.100 0.011 0.000 0.812 27 P CB 0.108 31.814 31.700 0.009 0.000 0.792 28 A N 0.070 122.900 122.820 0.015 0.000 1.902 28 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 28 A C 2.253 179.853 177.584 0.026 0.000 1.181 28 A CA 2.015 54.064 52.037 0.019 0.000 0.623 28 A CB -1.627 17.384 19.000 0.017 0.000 0.818 28 A HN 0.459 nan 8.150 nan 0.000 0.443 29 C N -3.814 115.501 119.300 0.025 0.000 3.038 29 C HA 0.544 5.004 4.460 -0.000 0.000 0.279 29 C C 1.086 176.095 174.990 0.032 0.000 1.276 29 C CA 0.194 59.231 59.018 0.032 0.000 1.697 29 C CB -0.758 26.997 27.740 0.025 0.000 2.032 29 C HN 0.661 nan 8.230 nan 0.000 0.636 30 S N 0.691 116.406 115.700 0.025 0.000 3.682 30 S HA -0.004 4.466 4.470 -0.000 0.000 0.354 30 S C 1.348 175.960 174.600 0.020 0.000 1.034 30 S CA 1.365 59.578 58.200 0.022 0.000 1.084 30 S CB -1.912 61.303 63.200 0.025 0.000 0.903 30 S HN 2.356 nan 8.310 nan 0.000 0.470 31 G N 0.333 109.143 108.800 0.017 0.000 2.184 31 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.264 31 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.264 31 G C 0.799 175.708 174.900 0.015 0.000 0.975 31 G CA 0.751 45.859 45.100 0.014 0.000 0.642 31 G HN 0.520 nan 8.290 nan 0.000 0.536 32 K N 0.422 120.833 120.400 0.019 0.000 2.283 32 K HA 0.097 4.417 4.320 -0.000 0.000 0.202 32 K C 2.319 178.926 176.600 0.012 0.000 1.048 32 K CA 1.512 57.810 56.287 0.018 0.000 0.948 32 K CB -0.574 31.941 32.500 0.026 0.000 0.742 32 K HN 1.487 nan 8.250 nan 0.000 0.458 33 G N 0.358 109.165 108.800 0.011 0.000 2.245 33 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 33 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 33 G C 0.139 175.041 174.900 0.003 0.000 0.985 33 G CA 0.448 45.552 45.100 0.006 0.000 0.625 33 G HN 0.189 nan 8.290 nan 0.000 0.536 34 V N 1.090 121.006 119.914 0.003 0.000 2.777 34 V HA 0.554 4.674 4.120 -0.000 0.000 0.306 34 V C 0.762 176.854 176.094 -0.004 0.000 1.112 34 V CA -0.541 61.756 62.300 -0.005 0.000 0.917 34 V CB 1.692 33.507 31.823 -0.013 0.000 1.018 34 V HN 0.386 nan 8.190 nan 0.000 0.426 35 I N 4.195 124.761 120.570 -0.007 0.000 2.590 35 I HA 0.410 4.580 4.170 -0.000 0.000 0.167 35 I C -0.174 175.904 176.117 -0.066 0.000 1.434 35 I CA -0.116 61.184 61.300 0.001 0.000 0.559 35 I CB 0.139 38.150 38.000 0.018 0.000 1.902 35 I HN 0.348 nan 8.210 nan 0.000 1.069 36 L N -0.933 120.210 121.223 -0.134 0.000 2.591 36 L HA 0.324 4.664 4.340 -0.000 0.000 0.257 36 L C -0.715 175.903 176.870 -0.420 0.000 0.935 36 L CA -0.599 53.999 54.840 -0.404 0.000 0.873 36 L CB 2.221 43.757 42.059 -0.872 0.000 1.397 36 L HN 0.714 nan 8.230 nan 0.000 0.414 37 T N -0.728 113.625 114.554 -0.334 0.000 2.788 37 T HA 0.442 4.792 4.350 -0.000 0.000 0.280 37 T C 1.222 175.797 174.700 -0.208 0.000 0.984 37 T CA -0.007 61.981 62.100 -0.187 0.000 0.972 37 T CB 1.427 70.237 68.868 -0.098 0.000 1.039 37 T HN 0.654 nan 8.240 nan 0.000 0.530 38 A N 0.289 123.112 122.820 0.005 0.000 1.883 38 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 38 A C 2.376 179.995 177.584 0.060 0.000 1.186 38 A CA 2.125 54.235 52.037 0.122 0.000 0.624 38 A CB -1.289 17.771 19.000 0.100 0.000 0.822 38 A HN 0.855 nan 8.150 nan 0.000 0.444 39 Q N 0.059 119.857 119.800 -0.003 0.000 2.135 39 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 39 Q C 1.864 177.839 176.000 -0.042 0.000 0.981 39 Q CA 2.290 58.083 55.803 -0.016 0.000 0.856 39 Q CB -1.076 27.644 28.738 -0.029 0.000 0.902 39 Q HN 0.517 nan 8.270 nan 0.000 0.425 40 G N -0.802 107.923 108.800 -0.124 0.000 2.480 40 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 40 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 40 G C 1.090 175.926 174.900 -0.107 0.000 1.200 40 G CA 1.037 46.028 45.100 -0.180 0.000 0.782 40 G HN 0.526 nan 8.290 nan 0.000 0.554 41 Y N 0.783 121.098 120.300 0.025 0.000 2.128 41 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 41 Y C 3.435 179.366 175.900 0.051 0.000 1.154 41 Y CA 1.313 59.434 58.100 0.035 0.000 1.149 41 Y CB -0.830 37.648 38.460 0.029 0.000 0.976 41 Y HN 0.117 nan 8.280 nan 0.000 0.505 42 T N 0.885 115.558 114.554 0.200 0.000 2.620 42 T HA -0.285 4.065 4.350 -0.000 0.000 0.267 42 T C 1.931 176.716 174.700 0.142 0.000 1.044 42 T CA 1.910 64.095 62.100 0.143 0.000 1.161 42 T CB -0.705 68.212 68.868 0.082 0.000 0.862 42 T HN 0.215 nan 8.240 nan 0.000 0.438 43 L N -0.070 121.204 121.223 0.085 0.000 2.027 43 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 43 L C 2.384 179.352 176.870 0.162 0.000 1.074 43 L CA 0.871 55.758 54.840 0.078 0.000 0.745 43 L CB -0.396 41.669 42.059 0.009 0.000 0.898 43 L HN 0.225 nan 8.230 nan 0.000 0.433 44 L N -0.436 120.869 121.223 0.137 0.000 2.017 44 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 44 L C 2.102 179.071 176.870 0.166 0.000 1.073 44 L CA 1.927 56.852 54.840 0.142 0.000 0.745 44 L CB -0.831 41.307 42.059 0.131 0.000 0.894 44 L HN 0.254 nan 8.230 nan 0.000 0.432 45 D N -1.018 119.492 120.400 0.183 0.000 2.123 45 D HA -0.254 4.386 4.640 -0.000 0.000 0.196 45 D C 2.063 178.466 176.300 0.171 0.000 0.992 45 D CA 1.599 55.689 54.000 0.150 0.000 0.833 45 D CB -0.213 40.669 40.800 0.136 0.000 0.954 45 D HN 0.437 nan 8.370 nan 0.000 0.455 46 F N 1.397 121.400 119.950 0.089 0.000 2.102 46 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 46 F C 2.167 178.047 175.800 0.134 0.000 1.105 46 F CA 1.169 59.237 58.000 0.112 0.000 1.239 46 F CB 0.032 39.070 39.000 0.063 0.000 0.991 46 F HN -0.142 nan 8.300 nan 0.000 0.474 47 I N 0.201 120.983 120.570 0.354 0.000 2.286 47 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 47 I C 2.339 178.519 176.117 0.105 0.000 1.104 47 I CA 1.231 62.674 61.300 0.239 0.000 1.397 47 I CB -1.624 36.505 38.000 0.215 0.000 1.072 47 I HN 0.319 nan 8.210 nan 0.000 0.417 48 Q N 1.095 120.945 119.800 0.084 0.000 2.124 48 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 48 Q C 2.262 178.250 176.000 -0.019 0.000 0.977 48 Q CA 1.548 57.372 55.803 0.035 0.000 0.850 48 Q CB 0.053 28.815 28.738 0.040 0.000 0.901 48 Q HN 0.279 nan 8.270 nan 0.000 0.429 49 K N -1.086 119.283 120.400 -0.052 0.000 2.365 49 K HA -0.118 4.202 4.320 -0.000 0.000 0.199 49 K C 0.982 177.375 176.600 -0.345 0.000 1.045 49 K CA 0.826 57.005 56.287 -0.179 0.000 0.962 49 K CB 0.236 32.621 32.500 -0.191 0.000 0.759 49 K HN 0.408 nan 8.250 nan 0.000 0.469 50 H N -1.112 117.854 119.070 -0.172 0.000 3.046 50 H HA 0.065 4.621 4.556 -0.000 0.000 0.262 50 H C -0.106 175.171 175.328 -0.084 0.000 1.044 50 H CA -0.373 55.572 56.048 -0.173 0.000 1.209 50 H CB 0.624 30.191 29.762 -0.325 0.000 1.507 50 H HN 0.025 nan 8.280 nan 0.000 0.507 51 L N 2.569 123.818 121.223 0.043 0.000 2.485 51 L HA 0.024 4.364 4.340 -0.000 0.000 0.275 51 L C 0.037 176.918 176.870 0.018 0.000 1.207 51 L CA 0.468 55.333 54.840 0.041 0.000 0.855 51 L CB -0.272 41.812 42.059 0.042 0.000 1.114 51 L HN 0.342 nan 8.230 nan 0.000 0.485 52 N N 0.000 118.714 118.700 0.023 0.000 1.763 52 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 52 N CA 0.000 53.058 53.050 0.013 0.000 0.885 52 N CB 0.000 38.490 38.487 0.006 0.000 1.341 52 N HN 0.000 nan 8.380 nan 0.000 0.667