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_H DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCEXXXX XXXXXCPACS GKGVILTAQG YTLLDFIQKH DATA SEQUENCE L 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 V N 0.854 120.764 119.914 -0.008 0.000 3.514 2 V HA 0.357 4.477 4.120 0.000 0.000 0.301 2 V C 0.706 176.795 176.094 -0.008 0.000 1.346 2 V CA 0.396 62.691 62.300 -0.008 0.000 1.156 2 V CB 0.076 31.893 31.823 -0.010 0.000 1.029 2 V HN 0.443 nan 8.190 nan 0.000 0.428 3 I N 1.079 121.645 120.570 -0.008 0.000 2.517 3 I HA 0.772 4.943 4.170 0.000 0.000 0.280 3 I C 0.158 176.271 176.117 -0.007 0.000 1.061 3 I CA -0.438 60.857 61.300 -0.008 0.000 1.091 3 I CB 1.077 39.072 38.000 -0.009 0.000 1.205 3 I HN 0.121 nan 8.210 nan 0.000 0.459 4 A N 4.548 127.363 122.820 -0.008 0.000 2.241 4 A HA 0.516 4.836 4.320 0.000 0.000 0.292 4 A C 1.044 178.622 177.584 -0.011 0.000 1.152 4 A CA -0.071 51.961 52.037 -0.008 0.000 0.858 4 A CB 0.536 19.532 19.000 -0.007 0.000 1.206 4 A HN 0.720 nan 8.150 nan 0.000 0.505 5 T N 0.088 114.635 114.554 -0.011 0.000 2.777 5 T HA -0.132 4.218 4.350 0.000 0.000 0.266 5 T C 1.458 176.148 174.700 -0.017 0.000 1.040 5 T CA 2.060 64.151 62.100 -0.015 0.000 1.141 5 T CB -0.579 68.281 68.868 -0.013 0.000 0.868 5 T HN 0.923 nan 8.240 nan 0.000 0.444 6 D N 1.517 121.910 120.400 -0.013 0.000 2.190 6 D HA -0.173 4.467 4.640 0.000 0.000 0.200 6 D C 1.322 177.614 176.300 -0.012 0.000 0.992 6 D CA 1.214 55.207 54.000 -0.011 0.000 0.854 6 D CB -0.332 40.464 40.800 -0.008 0.000 0.936 6 D HN 0.182 nan 8.370 nan 0.000 0.462 7 D N -0.799 119.593 120.400 -0.012 0.000 2.317 7 D HA 0.048 4.688 4.640 0.000 0.000 0.211 7 D C 1.550 177.839 176.300 -0.018 0.000 0.966 7 D CA 0.533 54.526 54.000 -0.012 0.000 0.876 7 D CB 0.158 40.952 40.800 -0.010 0.000 0.927 7 D HN 0.361 nan 8.370 nan 0.000 0.519 8 L N -0.576 120.631 121.223 -0.026 0.000 2.638 8 L HA 0.294 4.634 4.340 0.000 0.000 0.232 8 L C 0.743 177.576 176.870 -0.062 0.000 1.099 8 L CA 0.271 55.085 54.840 -0.044 0.000 0.883 8 L CB 0.594 42.627 42.059 -0.045 0.000 1.136 8 L HN -0.169 nan 8.230 nan 0.000 0.492 9 E N -0.995 119.179 120.200 -0.043 0.000 2.456 9 E HA 0.656 5.006 4.350 0.000 0.000 0.276 9 E C -1.544 175.042 176.600 -0.024 0.000 0.981 9 E CA -0.646 55.729 56.400 -0.042 0.000 0.814 9 E CB 3.561 33.236 29.700 -0.041 0.000 1.382 9 E HN -0.331 nan 8.360 nan 0.000 0.459 10 V N 0.787 120.688 119.914 -0.022 0.000 2.823 10 V HA 0.307 4.427 4.120 0.000 0.000 0.296 10 V C -0.789 175.301 176.094 -0.007 0.000 1.250 10 V CA -0.944 61.350 62.300 -0.010 0.000 0.939 10 V CB 1.675 33.496 31.823 -0.003 0.000 1.062 10 V HN 0.856 nan 8.190 nan 0.000 0.433 11 A N 2.708 125.525 122.820 -0.005 0.000 2.546 11 A HA 0.265 4.585 4.320 0.000 0.000 0.243 11 A C 0.613 178.197 177.584 0.001 0.000 1.063 11 A CA 0.367 52.403 52.037 -0.003 0.000 0.757 11 A CB 0.045 19.044 19.000 -0.002 0.000 0.991 11 A HN 1.382 nan 8.150 nan 0.000 0.503 12 C N 6.589 125.891 119.300 0.002 0.000 2.601 12 C HA 0.233 4.693 4.460 0.000 0.000 0.405 12 C C -0.337 174.656 174.990 0.006 0.000 1.441 12 C CA -0.934 58.087 59.018 0.006 0.000 1.555 12 C CB -0.423 27.322 27.740 0.008 0.000 2.450 12 C HN 0.748 nan 8.230 nan 0.000 0.614 13 P HA -0.129 nan 4.420 nan 0.000 0.228 13 P C 1.204 178.507 177.300 0.006 0.000 1.151 13 P CA 1.313 64.416 63.100 0.006 0.000 0.770 13 P CB 0.083 31.787 31.700 0.006 0.000 0.786 14 K N 0.357 120.761 120.400 0.007 0.000 2.078 14 K HA -0.029 4.291 4.320 0.000 0.000 0.203 14 K C 0.998 177.601 176.600 0.005 0.000 1.043 14 K CA 1.358 57.649 56.287 0.006 0.000 0.960 14 K CB -0.020 32.485 32.500 0.008 0.000 0.761 14 K HN 0.212 nan 8.250 nan 0.000 0.448 15 C N 2.086 121.389 119.300 0.005 0.000 2.438 15 C HA 0.459 4.919 4.460 0.000 0.000 0.366 15 C C -0.521 174.471 174.990 0.003 0.000 1.390 15 C CA -1.075 57.946 59.018 0.004 0.000 1.725 15 C CB -1.558 26.185 27.740 0.005 0.000 2.664 15 C HN 0.527 nan 8.230 nan 0.000 0.578 27 P HA 0.048 nan 4.420 nan 0.000 0.219 27 P C 1.471 178.781 177.300 0.016 0.000 1.150 27 P CA 2.021 65.128 63.100 0.013 0.000 0.814 27 P CB 0.141 31.847 31.700 0.010 0.000 0.787 28 A N -0.028 122.802 122.820 0.016 0.000 1.933 28 A HA -0.209 4.111 4.320 0.000 0.000 0.218 28 A C 2.226 179.825 177.584 0.025 0.000 1.175 28 A CA 2.010 54.058 52.037 0.019 0.000 0.628 28 A CB -1.628 17.381 19.000 0.015 0.000 0.814 28 A HN 0.460 nan 8.150 nan 0.000 0.444 29 C N -4.072 115.243 119.300 0.024 0.000 3.183 29 C HA 0.575 5.035 4.460 0.000 0.000 0.285 29 C C 1.079 176.089 174.990 0.033 0.000 1.313 29 C CA 0.144 59.180 59.018 0.029 0.000 1.711 29 C CB -0.790 26.962 27.740 0.020 0.000 2.135 29 C HN 0.596 nan 8.230 nan 0.000 0.651 30 S N 0.749 116.466 115.700 0.028 0.000 3.706 30 S HA 0.006 4.477 4.470 0.000 0.000 0.363 30 S C 1.353 175.967 174.600 0.023 0.000 0.999 30 S CA 1.396 59.613 58.200 0.027 0.000 1.143 30 S CB -1.772 61.449 63.200 0.036 0.000 0.902 30 S HN 2.342 nan 8.310 nan 0.000 0.476 31 G N 0.133 108.944 108.800 0.017 0.000 2.184 31 G HA2 -0.361 3.599 3.960 0.000 0.000 0.264 31 G HA3 -0.361 3.599 3.960 0.000 0.000 0.264 31 G C 0.817 175.724 174.900 0.011 0.000 0.975 31 G CA 0.786 45.894 45.100 0.013 0.000 0.642 31 G HN 0.519 nan 8.290 nan 0.000 0.536 32 K N 0.534 120.942 120.400 0.014 0.000 2.228 32 K HA 0.197 4.517 4.320 0.000 0.000 0.202 32 K C 1.776 178.378 176.600 0.003 0.000 1.051 32 K CA 1.131 57.423 56.287 0.009 0.000 0.960 32 K CB -0.540 31.969 32.500 0.014 0.000 0.743 32 K HN 1.552 nan 8.250 nan 0.000 0.458 33 G N 0.933 109.736 108.800 0.006 0.000 2.353 33 G HA2 -0.196 3.764 3.960 0.000 0.000 0.294 33 G HA3 -0.196 3.764 3.960 0.000 0.000 0.294 33 G C 0.173 175.072 174.900 -0.000 0.000 1.077 33 G CA 0.258 45.359 45.100 0.003 0.000 1.098 33 G HN 0.149 nan 8.290 nan 0.000 0.511 34 V N -2.077 117.836 119.914 -0.001 0.000 5.956 34 V HA -0.066 4.055 4.120 0.000 0.000 0.874 34 V C 0.675 176.761 176.094 -0.012 0.000 2.441 34 V CA -0.447 61.847 62.300 -0.010 0.000 4.557 34 V CB -1.788 30.031 31.823 -0.008 0.000 0.108 34 V HN 0.595 nan 8.190 nan 0.000 0.640 35 I N 2.846 123.415 120.570 -0.002 0.000 2.662 35 I HA 0.091 4.261 4.170 0.000 0.000 0.285 35 I C 0.639 176.740 176.117 -0.025 0.000 1.161 35 I CA 0.836 62.141 61.300 0.008 0.000 1.415 35 I CB 0.385 38.398 38.000 0.023 0.000 1.385 35 I HN 0.272 nan 8.210 nan 0.000 0.552 36 L N 6.316 127.500 121.223 -0.066 0.000 2.397 36 L HA 0.288 4.628 4.340 0.000 0.000 0.271 36 L C 1.004 177.829 176.870 -0.075 0.000 1.148 36 L CA -0.648 54.081 54.840 -0.185 0.000 0.825 36 L CB 0.334 42.050 42.059 -0.572 0.000 1.117 36 L HN 0.640 nan 8.230 nan 0.000 0.456 37 T N -0.782 113.731 114.554 -0.069 0.000 2.788 37 T HA 0.343 4.693 4.350 0.000 0.000 0.287 37 T C 1.218 175.952 174.700 0.056 0.000 1.007 37 T CA -0.143 61.959 62.100 0.004 0.000 1.005 37 T CB 1.435 70.299 68.868 -0.007 0.000 1.012 37 T HN 0.647 nan 8.240 nan 0.000 0.530 38 A N 0.464 123.337 122.820 0.088 0.000 1.883 38 A HA -0.145 4.175 4.320 0.000 0.000 0.217 38 A C 2.421 180.062 177.584 0.095 0.000 1.186 38 A CA 2.208 54.317 52.037 0.119 0.000 0.624 38 A CB -1.488 17.558 19.000 0.077 0.000 0.822 38 A HN 0.940 nan 8.150 nan 0.000 0.444 39 Q N -0.140 119.687 119.800 0.046 0.000 2.133 39 Q HA -0.118 4.222 4.340 0.000 0.000 0.208 39 Q C 1.902 177.913 176.000 0.018 0.000 0.991 39 Q CA 2.424 58.242 55.803 0.026 0.000 0.867 39 Q CB -1.008 27.734 28.738 0.007 0.000 0.911 39 Q HN 0.550 nan 8.270 nan 0.000 0.417 40 G N -1.127 107.661 108.800 -0.020 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 1.089 175.941 174.900 -0.080 0.000 1.200 40 G CA 1.003 46.046 45.100 -0.095 0.000 0.782 40 G HN 0.500 nan 8.290 nan 0.000 0.554 41 Y N 1.309 121.627 120.300 0.031 0.000 2.181 41 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 41 Y C 3.431 179.365 175.900 0.056 0.000 1.146 41 Y CA 1.492 59.615 58.100 0.039 0.000 1.164 41 Y CB -0.521 37.957 38.460 0.030 0.000 0.982 41 Y HN 0.160 nan 8.280 nan 0.000 0.515 42 T N 0.922 115.594 114.554 0.198 0.000 2.592 42 T HA -0.296 4.055 4.350 0.000 0.000 0.267 42 T C 1.920 176.715 174.700 0.158 0.000 1.060 42 T CA 1.844 64.027 62.100 0.138 0.000 1.167 42 T CB -0.726 68.187 68.868 0.074 0.000 0.863 42 T HN 0.264 nan 8.240 nan 0.000 0.431 43 L N -0.330 120.969 121.223 0.126 0.000 2.027 43 L HA -0.055 4.285 4.340 0.000 0.000 0.206 43 L C 2.600 179.595 176.870 0.208 0.000 1.074 43 L CA 0.943 55.880 54.840 0.162 0.000 0.745 43 L CB -0.600 41.515 42.059 0.093 0.000 0.898 43 L HN 0.203 nan 8.230 nan 0.000 0.433 44 L N 0.077 121.385 121.223 0.143 0.000 1.989 44 L HA -0.279 4.062 4.340 0.000 0.000 0.211 44 L C 2.277 179.242 176.870 0.157 0.000 1.071 44 L CA 1.887 56.803 54.840 0.126 0.000 0.749 44 L CB -0.765 41.355 42.059 0.101 0.000 0.890 44 L HN 0.241 nan 8.230 nan 0.000 0.431 45 D N -1.384 119.138 120.400 0.203 0.000 2.123 45 D HA -0.261 4.379 4.640 0.000 0.000 0.196 45 D C 2.070 178.480 176.300 0.183 0.000 0.992 45 D CA 1.396 55.499 54.000 0.172 0.000 0.833 45 D CB -0.240 40.662 40.800 0.169 0.000 0.954 45 D HN 0.328 nan 8.370 nan 0.000 0.455 46 F N 1.512 121.524 119.950 0.104 0.000 2.102 46 F HA -0.184 4.343 4.527 0.000 0.000 0.298 46 F C 2.077 177.975 175.800 0.163 0.000 1.105 46 F CA 1.065 59.149 58.000 0.139 0.000 1.239 46 F CB -0.173 38.880 39.000 0.088 0.000 0.991 46 F HN -0.152 nan 8.300 nan 0.000 0.474 47 I N 0.561 121.088 120.570 -0.072 0.000 2.202 47 I HA -0.266 3.904 4.170 0.000 0.000 0.242 47 I C 2.468 178.514 176.117 -0.119 0.000 1.091 47 I CA 1.436 62.628 61.300 -0.179 0.000 1.368 47 I CB -1.578 36.419 38.000 -0.006 0.000 1.058 47 I HN 0.357 nan 8.210 nan 0.000 0.410 48 Q N 1.030 120.808 119.800 -0.038 0.000 2.124 48 Q HA -0.239 4.102 4.340 0.000 0.000 0.202 48 Q C 2.243 178.201 176.000 -0.069 0.000 0.977 48 Q CA 1.580 57.365 55.803 -0.031 0.000 0.850 48 Q CB 0.030 28.773 28.738 0.008 0.000 0.901 48 Q HN 0.327 nan 8.270 nan 0.000 0.429 49 K N -1.059 119.285 120.400 -0.093 0.000 2.288 49 K HA -0.134 4.186 4.320 0.000 0.000 0.201 49 K C 1.217 177.618 176.600 -0.332 0.000 1.048 49 K CA 0.915 57.094 56.287 -0.180 0.000 0.956 49 K CB 0.192 32.596 32.500 -0.160 0.000 0.746 49 K HN 0.402 nan 8.250 nan 0.000 0.461 50 H N -0.904 118.026 119.070 -0.233 0.000 3.058 50 H HA 0.036 4.592 4.556 0.000 0.000 0.258 50 H C 0.662 175.882 175.328 -0.179 0.000 1.015 50 H CA -0.279 55.624 56.048 -0.243 0.000 1.210 50 H CB 0.404 29.898 29.762 -0.446 0.000 1.481 50 H HN 0.088 nan 8.280 nan 0.000 0.492 51 L N 0.000 121.185 121.223 -0.063 0.000 2.949 51 L HA 0.000 4.340 4.340 0.000 0.000 0.249 51 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 51 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 51 L HN 0.000 nan 8.230 nan 0.000 0.502