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 2zxw_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.857 118.412 114.554 0.002 0.000 2.859 2 T HA 0.936 5.286 4.350 0.000 0.000 0.281 2 T C -0.480 174.221 174.700 0.002 0.000 1.005 2 T CA -0.264 61.837 62.100 0.002 0.000 1.025 2 T CB 1.834 70.703 68.868 0.001 0.000 0.977 2 T HN 0.886 nan 8.240 nan 0.000 0.458 3 A N 2.731 125.552 122.820 0.002 0.000 2.454 3 A HA 0.726 5.046 4.320 0.000 0.000 0.302 3 A C -0.117 177.468 177.584 0.001 0.000 1.079 3 A CA -1.161 50.877 52.037 0.002 0.000 0.731 3 A CB 1.211 20.212 19.000 0.002 0.000 1.299 3 A HN 0.900 nan 8.150 nan 0.000 0.413 4 K N 0.853 121.253 120.400 0.001 0.000 2.286 4 K HA 0.352 4.672 4.320 0.000 0.000 0.256 4 K C -2.112 174.489 176.600 0.001 0.000 0.999 4 K CA -0.844 55.444 56.287 0.001 0.000 0.908 4 K CB -0.227 32.274 32.500 0.001 0.000 0.981 4 K HN 0.500 nan 8.250 nan 0.000 0.500 5 P HA 0.068 nan 4.420 nan 0.000 0.274 5 P C -1.228 176.072 177.300 0.000 0.000 1.237 5 P CA -0.450 62.650 63.100 0.000 0.000 0.793 5 P CB 0.483 32.183 31.700 -0.000 0.000 0.977 6 A N 1.929 124.749 122.820 0.000 0.000 2.545 6 A HA -0.045 4.275 4.320 0.000 0.000 0.253 6 A C 1.321 178.906 177.584 0.001 0.000 1.074 6 A CA 0.221 52.258 52.037 0.001 0.000 0.760 6 A CB -0.356 18.645 19.000 0.000 0.000 1.005 6 A HN 0.532 nan 8.150 nan 0.000 0.506 7 K N 0.912 121.313 120.400 0.001 0.000 2.147 7 K HA -0.089 4.231 4.320 0.000 0.000 0.205 7 K C 0.497 177.098 176.600 0.001 0.000 1.049 7 K CA 1.725 58.012 56.287 0.001 0.000 0.936 7 K CB -0.051 32.450 32.500 0.001 0.000 0.722 7 K HN 0.904 nan 8.250 nan 0.000 0.446 8 T N -0.128 114.427 114.554 0.001 0.000 3.296 8 T HA 0.296 4.646 4.350 0.000 0.000 0.333 8 T C -2.841 171.859 174.700 -0.000 0.000 1.280 8 T CA -1.857 60.243 62.100 0.000 0.000 1.558 8 T CB 1.001 69.870 68.868 0.001 0.000 0.929 8 T HN -0.203 nan 8.240 nan 0.000 0.596 9 P HA 0.237 nan 4.420 nan 0.000 0.265 9 P C -0.236 177.062 177.300 -0.003 0.000 1.187 9 P CA 0.087 63.186 63.100 -0.002 0.000 0.766 9 P CB 0.362 32.060 31.700 -0.002 0.000 0.820 10 T N 1.417 115.969 114.554 -0.003 0.000 2.753 10 T HA 0.329 4.679 4.350 0.000 0.000 0.297 10 T C 0.427 175.123 174.700 -0.008 0.000 0.981 10 T CA -0.624 61.473 62.100 -0.005 0.000 0.956 10 T CB 0.218 69.084 68.868 -0.004 0.000 0.936 10 T HN 0.471 nan 8.240 nan 0.000 0.463 11 S N 4.016 119.711 115.700 -0.009 0.000 2.584 11 S HA 0.191 4.661 4.470 0.000 0.000 0.270 11 S C -1.600 172.992 174.600 -0.015 0.000 1.346 11 S CA -1.033 57.160 58.200 -0.010 0.000 1.018 11 S CB 0.667 63.862 63.200 -0.009 0.000 0.899 11 S HN 0.257 nan 8.310 nan 0.000 0.542 12 P HA -0.161 nan 4.420 nan 0.000 0.215 12 P C 1.668 178.954 177.300 -0.024 0.000 1.157 12 P CA 1.189 64.277 63.100 -0.021 0.000 0.874 12 P CB 0.010 31.699 31.700 -0.019 0.000 0.790 13 K N 0.271 120.659 120.400 -0.020 0.000 2.034 13 K HA -0.236 4.084 4.320 0.000 0.000 0.214 13 K C 1.950 178.537 176.600 -0.022 0.000 1.051 13 K CA 1.886 58.160 56.287 -0.020 0.000 0.931 13 K CB -0.585 31.907 32.500 -0.015 0.000 0.715 13 K HN 0.247 nan 8.250 nan 0.000 0.446 14 E N 0.195 120.384 120.200 -0.018 0.000 2.110 14 E HA -0.204 4.146 4.350 0.000 0.000 0.193 14 E C 2.213 178.800 176.600 -0.021 0.000 0.988 14 E CA 1.047 57.437 56.400 -0.015 0.000 0.804 14 E CB -0.026 29.668 29.700 -0.010 0.000 0.745 14 E HN 0.430 nan 8.360 nan 0.000 0.458 15 Q N 0.118 119.903 119.800 -0.026 0.000 2.167 15 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 15 Q C 2.178 178.144 176.000 -0.057 0.000 0.970 15 Q CA 1.091 56.872 55.803 -0.036 0.000 0.855 15 Q CB -0.090 28.627 28.738 -0.035 0.000 0.911 15 Q HN 0.211 nan 8.270 nan 0.000 0.438 16 A N 1.195 123.981 122.820 -0.056 0.000 1.855 16 A HA -0.169 4.151 4.320 0.000 0.000 0.215 16 A C 2.051 179.596 177.584 -0.066 0.000 1.191 16 A CA 1.050 53.044 52.037 -0.072 0.000 0.613 16 A CB -0.659 18.308 19.000 -0.056 0.000 0.829 16 A HN 0.274 nan 8.150 nan 0.000 0.442 17 I N -0.072 120.474 120.570 -0.040 0.000 2.087 17 I HA -0.310 3.860 4.170 0.000 0.000 0.240 17 I C 2.746 178.851 176.117 -0.021 0.000 1.054 17 I CA 1.541 62.826 61.300 -0.025 0.000 1.311 17 I CB -0.928 37.064 38.000 -0.014 0.000 1.024 17 I HN 0.397 nan 8.210 nan 0.000 0.402 18 G N 0.779 109.568 108.800 -0.018 0.000 2.446 18 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 18 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 18 G C 1.627 176.521 174.900 -0.009 0.000 1.168 18 G CA 0.756 45.855 45.100 -0.001 0.000 0.771 18 G HN 0.220 nan 8.290 nan 0.000 0.551 19 L N 1.412 122.592 121.223 -0.073 0.000 1.970 19 L HA -0.101 4.239 4.340 0.000 0.000 0.212 19 L C 3.076 179.839 176.870 -0.178 0.000 1.071 19 L CA 2.626 57.359 54.840 -0.179 0.000 0.751 19 L CB -0.897 40.976 42.059 -0.309 0.000 0.889 19 L HN 0.226 nan 8.230 nan 0.000 0.432 20 S N -1.206 114.408 115.700 -0.144 0.000 2.359 20 S HA -0.200 4.270 4.470 0.000 0.000 0.224 20 S C 2.025 176.658 174.600 0.055 0.000 1.035 20 S CA 1.446 59.612 58.200 -0.057 0.000 1.018 20 S CB -0.717 62.457 63.200 -0.044 0.000 0.876 20 S HN 0.334 nan 8.310 nan 0.000 0.448 21 V N 1.887 121.830 119.914 0.049 0.000 2.282 21 V HA -0.251 3.869 4.120 0.000 0.000 0.249 21 V C 2.607 178.793 176.094 0.153 0.000 1.057 21 V CA 2.327 64.676 62.300 0.082 0.000 1.032 21 V CB -1.375 30.481 31.823 0.055 0.000 0.645 21 V HN 0.535 nan 8.190 nan 0.000 0.447 22 T N -0.467 114.198 114.554 0.185 0.000 2.674 22 T HA -0.178 4.172 4.350 0.000 0.000 0.265 22 T C 1.696 176.657 174.700 0.436 0.000 1.039 22 T CA 1.869 64.148 62.100 0.298 0.000 1.150 22 T CB -0.441 68.588 68.868 0.269 0.000 0.864 22 T HN 0.411 nan 8.240 nan 0.000 0.427 23 F N 0.804 120.805 119.950 0.084 0.000 2.134 23 F HA -0.034 4.493 4.527 0.000 0.000 0.299 23 F C 2.188 178.069 175.800 0.134 0.000 1.097 23 F CA 0.581 58.617 58.000 0.060 0.000 1.264 23 F CB -0.290 38.714 39.000 0.007 0.000 1.001 23 F HN 0.074 nan 8.300 nan 0.000 0.479 24 L N -0.314 121.086 121.223 0.295 0.000 2.141 24 L HA -0.215 4.125 4.340 0.000 0.000 0.209 24 L C 2.633 179.607 176.870 0.173 0.000 1.094 24 L CA 1.391 56.346 54.840 0.192 0.000 0.763 24 L CB -0.812 41.324 42.059 0.128 0.000 0.908 24 L HN 0.197 nan 8.230 nan 0.000 0.437 25 S N -0.253 115.567 115.700 0.199 0.000 2.383 25 S HA -0.147 4.323 4.470 0.000 0.000 0.227 25 S C 1.876 176.534 174.600 0.098 0.000 1.026 25 S CA 0.831 59.104 58.200 0.122 0.000 0.981 25 S CB -0.719 62.537 63.200 0.093 0.000 0.818 25 S HN 0.257 nan 8.310 nan 0.000 0.472 26 F N 1.805 121.772 119.950 0.028 0.000 2.146 26 F HA 0.202 4.729 4.527 0.000 0.000 0.298 26 F C 2.251 178.059 175.800 0.014 0.000 1.096 26 F CA 0.963 58.964 58.000 0.001 0.000 1.275 26 F CB -0.417 38.551 39.000 -0.053 0.000 1.008 26 F HN 0.164 nan 8.300 nan 0.000 0.480 27 L N -1.067 120.288 121.223 0.220 0.000 2.162 27 L HA -0.109 4.231 4.340 0.000 0.000 0.205 27 L C 2.298 179.249 176.870 0.135 0.000 1.086 27 L CA 0.554 55.483 54.840 0.149 0.000 0.778 27 L CB -0.611 41.522 42.059 0.123 0.000 0.928 27 L HN 0.142 nan 8.230 nan 0.000 0.446 28 L N 0.078 121.376 121.223 0.124 0.000 1.976 28 L HA -0.149 4.191 4.340 0.000 0.000 0.209 28 L C 0.016 176.977 176.870 0.153 0.000 1.071 28 L CA 1.710 56.620 54.840 0.117 0.000 0.746 28 L CB -1.910 40.193 42.059 0.074 0.000 0.890 28 L HN 0.218 nan 8.230 nan 0.000 0.432 29 P HA -0.141 nan 4.420 nan 0.000 0.214 29 P C 1.529 178.972 177.300 0.239 0.000 1.162 29 P CA 1.749 64.940 63.100 0.152 0.000 0.879 29 P CB -0.074 31.662 31.700 0.060 0.000 0.786 30 A N -0.059 122.862 122.820 0.168 0.000 1.927 30 A HA -0.184 4.136 4.320 0.000 0.000 0.220 30 A C 2.495 180.202 177.584 0.205 0.000 1.185 30 A CA 2.410 54.548 52.037 0.168 0.000 0.639 30 A CB -1.940 17.136 19.000 0.126 0.000 0.820 30 A HN 0.319 nan 8.150 nan 0.000 0.451 31 G N -2.537 106.389 108.800 0.210 0.000 2.430 31 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 31 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 31 G C 1.325 176.396 174.900 0.284 0.000 1.146 31 G CA 0.871 46.095 45.100 0.206 0.000 0.793 31 G HN 0.662 nan 8.290 nan 0.000 0.537 32 W N 1.120 122.512 121.300 0.154 0.000 2.335 32 W HA -0.134 4.526 4.660 -0.000 0.000 0.311 32 W C 2.475 179.222 176.519 0.380 0.000 1.213 32 W CA 1.876 59.366 57.345 0.241 0.000 1.274 32 W CB -0.379 29.172 29.460 0.151 0.000 1.148 32 W HN 0.029 nan 8.180 nan 0.000 0.498 33 V N 0.512 120.686 119.914 0.434 0.000 2.343 33 V HA -0.302 3.818 4.120 0.000 0.000 0.247 33 V C 2.216 178.453 176.094 0.240 0.000 1.051 33 V CA 1.724 64.239 62.300 0.359 0.000 1.036 33 V CB -1.070 30.956 31.823 0.340 0.000 0.654 33 V HN 0.127 nan 8.190 nan 0.000 0.451 34 L N -1.187 120.144 121.223 0.180 0.000 2.093 34 L HA -0.131 4.209 4.340 0.000 0.000 0.208 34 L C 2.258 179.129 176.870 0.002 0.000 1.085 34 L CA 1.851 56.747 54.840 0.094 0.000 0.755 34 L CB -1.061 41.054 42.059 0.094 0.000 0.904 34 L HN 0.479 nan 8.230 nan 0.000 0.435 35 Y N -0.292 119.931 120.300 -0.129 0.000 2.181 35 Y HA -0.279 4.271 4.550 -0.000 0.000 0.288 35 Y C 2.158 177.739 175.900 -0.531 0.000 1.146 35 Y CA 1.878 59.805 58.100 -0.288 0.000 1.164 35 Y CB -0.182 38.103 38.460 -0.291 0.000 0.982 35 Y HN 0.341 nan 8.280 nan 0.000 0.515 36 H N -0.280 118.563 119.070 -0.377 0.000 2.533 36 H HA 0.086 4.642 4.556 0.000 0.000 0.271 36 H C 2.026 176.697 175.328 -1.095 0.000 1.000 36 H CA 0.319 55.880 56.048 -0.810 0.000 1.149 36 H CB -0.069 29.028 29.762 -1.107 0.000 1.375 36 H HN 0.352 nan 8.280 nan 0.000 0.582 37 L N 0.217 121.137 121.223 -0.505 0.000 2.034 37 L HA -0.311 4.029 4.340 0.000 0.000 0.217 37 L C 1.848 178.561 176.870 -0.261 0.000 1.077 37 L CA 1.789 56.475 54.840 -0.256 0.000 0.769 37 L CB -0.131 41.868 42.059 -0.100 0.000 0.890 37 L HN 0.377 nan 8.230 nan 0.000 0.435 38 D N -0.625 119.594 120.400 -0.302 0.000 2.123 38 D HA -0.138 4.502 4.640 0.000 0.000 0.200 38 D C 1.808 177.996 176.300 -0.186 0.000 0.976 38 D CA 0.812 54.688 54.000 -0.208 0.000 0.831 38 D CB -0.036 40.638 40.800 -0.209 0.000 0.974 38 D HN 0.248 nan 8.370 nan 0.000 0.469 39 N N -0.589 117.945 118.700 -0.278 0.000 2.192 39 N HA -0.183 4.557 4.740 0.000 0.000 0.188 39 N C 1.551 177.023 175.510 -0.064 0.000 1.013 39 N CA 0.977 53.911 53.050 -0.193 0.000 0.863 39 N CB -0.464 37.890 38.487 -0.222 0.000 0.990 39 N HN 0.510 nan 8.380 nan 0.000 0.430 40 Y N 0.807 121.084 120.300 -0.038 0.000 2.206 40 Y HA 0.006 4.556 4.550 -0.000 0.000 0.292 40 Y C 2.262 178.147 175.900 -0.025 0.000 1.123 40 Y CA 0.328 58.409 58.100 -0.031 0.000 1.142 40 Y CB -0.070 38.370 38.460 -0.034 0.000 1.006 40 Y HN -0.080 nan 8.280 nan 0.000 0.518 41 K N 0.710 121.173 120.400 0.105 0.000 1.988 41 K HA -0.215 4.105 4.320 0.000 0.000 0.221 41 K C 0.886 177.506 176.600 0.033 0.000 1.053 41 K CA 1.585 57.902 56.287 0.051 0.000 0.959 41 K CB -0.153 32.353 32.500 0.011 0.000 0.728 41 K HN -0.169 nan 8.250 nan 0.000 0.447 42 K N 1.057 121.464 120.400 0.013 0.000 2.360 42 K HA 0.240 4.560 4.320 0.000 0.000 0.235 42 K C -1.427 175.185 176.600 0.020 0.000 1.077 42 K CA -0.087 56.207 56.287 0.012 0.000 1.035 42 K CB 0.944 33.443 32.500 -0.002 0.000 1.623 42 K HN 0.020 nan 8.250 nan 0.000 0.462 43 S N 0.000 115.723 115.700 0.038 0.000 2.498 43 S HA 0.000 4.470 4.470 0.000 0.000 0.327 43 S CA 0.000 58.227 58.200 0.044 0.000 1.107 43 S CB 0.000 63.245 63.200 0.075 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517