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 2zi0_1_B DATA FIRST_RESID 4 DATA SEQUENCE IEIPLHEIIR KLERXNQKKQ AQRKRHKLNR KERGHKSPSE QRRSELWHAR DATA SEQUENCE QVELS 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.106 176.117 -0.018 0.000 1.063 4 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 4 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 5 E N 4.052 124.241 120.200 -0.017 0.000 2.346 5 E HA 0.494 4.844 4.350 0.000 0.000 0.317 5 E C -0.842 175.740 176.600 -0.030 0.000 1.404 5 E CA 0.132 56.520 56.400 -0.020 0.000 1.534 5 E CB 0.098 29.790 29.700 -0.013 0.000 1.309 5 E HN 0.399 nan 8.360 nan 0.000 0.499 6 I N 1.774 122.318 120.570 -0.043 0.000 2.500 6 I HA 0.242 4.412 4.170 0.000 0.000 0.286 6 I C -2.266 173.790 176.117 -0.103 0.000 1.063 6 I CA -2.414 58.846 61.300 -0.066 0.000 1.062 6 I CB 1.709 39.675 38.000 -0.056 0.000 1.223 6 I HN 0.034 nan 8.210 nan 0.000 0.435 7 P HA 0.086 nan 4.420 nan 0.000 0.269 7 P C 0.588 177.726 177.300 -0.270 0.000 1.209 7 P CA -0.488 62.452 63.100 -0.266 0.000 0.776 7 P CB 0.907 32.274 31.700 -0.556 0.000 0.876 8 L N 2.453 123.573 121.223 -0.171 0.000 2.093 8 L HA -0.178 4.162 4.340 0.000 0.000 0.208 8 L C 2.400 179.224 176.870 -0.077 0.000 1.085 8 L CA 1.690 56.477 54.840 -0.087 0.000 0.755 8 L CB -1.173 40.877 42.059 -0.015 0.000 0.904 8 L HN 0.555 nan 8.230 nan 0.000 0.435 9 H N -2.098 116.972 119.070 -0.000 0.000 2.456 9 H HA -0.089 4.467 4.556 0.000 0.000 0.296 9 H C 1.405 176.733 175.328 -0.000 0.000 1.079 9 H CA 1.160 57.208 56.048 -0.000 0.000 1.322 9 H CB -0.185 29.577 29.762 -0.000 0.000 1.388 9 H HN 0.404 nan 8.280 nan 0.000 0.538 10 E N 1.366 121.429 120.200 -0.229 0.000 2.072 10 E HA -0.053 4.297 4.350 0.000 0.000 0.191 10 E C 2.619 179.194 176.600 -0.042 0.000 0.985 10 E CA 0.599 56.942 56.400 -0.094 0.000 0.801 10 E CB -0.107 29.502 29.700 -0.151 0.000 0.750 10 E HN 0.557 nan 8.360 nan 0.000 0.452 11 I N 1.036 121.571 120.570 -0.058 0.000 2.163 11 I HA -0.284 3.886 4.170 0.000 0.000 0.243 11 I C 2.500 178.614 176.117 -0.005 0.000 1.085 11 I CA 1.070 62.353 61.300 -0.029 0.000 1.347 11 I CB -0.358 37.623 38.000 -0.032 0.000 1.044 11 I HN 0.022 nan 8.210 nan 0.000 0.408 12 I N 0.228 120.804 120.570 0.009 0.000 2.163 12 I HA -0.318 3.853 4.170 0.000 0.000 0.243 12 I C 2.805 178.937 176.117 0.026 0.000 1.085 12 I CA 1.466 62.779 61.300 0.023 0.000 1.347 12 I CB -0.420 37.604 38.000 0.040 0.000 1.044 12 I HN 0.145 nan 8.210 nan 0.000 0.408 13 R N 0.802 121.324 120.500 0.037 0.000 2.070 13 R HA -0.241 4.099 4.340 0.000 0.000 0.233 13 R C 2.362 178.673 176.300 0.019 0.000 1.137 13 R CA 1.939 58.060 56.100 0.034 0.000 0.945 13 R CB -0.267 30.065 30.300 0.053 0.000 0.845 13 R HN 0.207 nan 8.270 nan 0.000 0.430 14 K N 0.873 121.280 120.400 0.012 0.000 2.044 14 K HA -0.169 4.151 4.320 0.000 0.000 0.210 14 K C 1.928 178.531 176.600 0.004 0.000 1.049 14 K CA 1.553 57.843 56.287 0.005 0.000 0.927 14 K CB -0.249 32.250 32.500 -0.003 0.000 0.713 14 K HN 0.127 nan 8.250 nan 0.000 0.443 15 L N 0.426 121.652 121.223 0.005 0.000 2.141 15 L HA -0.134 4.206 4.340 0.000 0.000 0.209 15 L C 2.392 179.265 176.870 0.006 0.000 1.094 15 L CA 1.312 56.155 54.840 0.004 0.000 0.763 15 L CB -0.352 41.709 42.059 0.004 0.000 0.908 15 L HN 0.332 nan 8.230 nan 0.000 0.437 16 E N -0.296 119.909 120.200 0.010 0.000 2.077 16 E HA -0.119 4.231 4.350 0.000 0.000 0.193 16 E C 1.143 177.747 176.600 0.008 0.000 0.989 16 E CA 0.594 57.000 56.400 0.010 0.000 0.800 16 E CB 0.169 29.877 29.700 0.013 0.000 0.746 16 E HN 0.332 nan 8.360 nan 0.000 0.452 20 Q N 0.976 120.779 119.800 0.004 0.000 2.119 20 Q HA 0.011 4.351 4.340 0.000 0.000 0.201 20 Q C 0.890 176.892 176.000 0.004 0.000 0.972 20 Q CA 0.898 56.703 55.803 0.004 0.000 0.847 20 Q CB -0.015 28.725 28.738 0.004 0.000 0.903 20 Q HN 0.379 nan 8.270 nan 0.000 0.433 21 K N 1.183 121.585 120.400 0.003 0.000 2.155 21 K HA -0.027 4.293 4.320 0.000 0.000 0.203 21 K C 1.953 178.556 176.600 0.004 0.000 1.052 21 K CA 0.614 56.903 56.287 0.003 0.000 0.948 21 K CB 0.021 32.521 32.500 0.000 0.000 0.728 21 K HN 0.208 nan 8.250 nan 0.000 0.448 22 K N 1.206 121.609 120.400 0.005 0.000 2.062 22 K HA -0.104 4.217 4.320 0.000 0.000 0.205 22 K C 2.227 178.834 176.600 0.012 0.000 1.051 22 K CA 1.093 57.385 56.287 0.008 0.000 0.941 22 K CB -0.012 32.493 32.500 0.007 0.000 0.719 22 K HN 0.211 nan 8.250 nan 0.000 0.440 23 Q N 0.179 119.985 119.800 0.010 0.000 2.170 23 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 23 Q C 2.097 178.104 176.000 0.013 0.000 0.976 23 Q CA 1.337 57.147 55.803 0.010 0.000 0.858 23 Q CB -0.147 28.595 28.738 0.006 0.000 0.907 23 Q HN 0.308 nan 8.270 nan 0.000 0.433 24 A N 0.983 123.809 122.820 0.011 0.000 1.930 24 A HA -0.223 4.097 4.320 0.000 0.000 0.217 24 A C 1.965 179.560 177.584 0.018 0.000 1.175 24 A CA 1.281 53.325 52.037 0.011 0.000 0.627 24 A CB -0.320 18.684 19.000 0.007 0.000 0.815 24 A HN 0.311 nan 8.150 nan 0.000 0.443 25 Q N -0.748 119.063 119.800 0.018 0.000 2.079 25 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 25 Q C 2.382 178.419 176.000 0.062 0.000 0.974 25 Q CA 1.270 57.088 55.803 0.026 0.000 0.840 25 Q CB -0.165 28.578 28.738 0.009 0.000 0.898 25 Q HN 0.557 nan 8.270 nan 0.000 0.430 26 R N 0.729 121.263 120.500 0.058 0.000 2.091 26 R HA -0.158 4.182 4.340 0.000 0.000 0.238 26 R C 2.304 178.639 176.300 0.059 0.000 1.136 26 R CA 1.319 57.462 56.100 0.072 0.000 0.959 26 R CB -0.191 30.132 30.300 0.039 0.000 0.856 26 R HN 0.141 nan 8.270 nan 0.000 0.437 27 K N 0.772 121.194 120.400 0.036 0.000 2.026 27 K HA -0.164 4.156 4.320 0.000 0.000 0.208 27 K C 2.130 178.751 176.600 0.034 0.000 1.048 27 K CA 1.330 57.631 56.287 0.022 0.000 0.929 27 K CB 0.002 32.510 32.500 0.013 0.000 0.713 27 K HN 0.104 nan 8.250 nan 0.000 0.439 28 R N -0.652 119.876 120.500 0.047 0.000 2.073 28 R HA -0.162 4.178 4.340 0.000 0.000 0.234 28 R C 2.484 178.845 176.300 0.101 0.000 1.134 28 R CA 1.753 57.885 56.100 0.054 0.000 0.952 28 R CB -0.575 29.749 30.300 0.039 0.000 0.850 28 R HN 0.499 nan 8.270 nan 0.000 0.433 29 H N 0.656 119.721 119.070 -0.009 0.000 2.321 29 H HA -0.122 4.434 4.556 0.000 0.000 0.300 29 H C 2.274 177.599 175.328 -0.004 0.000 1.087 29 H CA 1.561 57.603 56.048 -0.010 0.000 1.319 29 H CB 0.231 29.988 29.762 -0.009 0.000 1.379 29 H HN 0.051 nan 8.280 nan 0.000 0.501 30 K N 0.667 121.055 120.400 -0.019 0.000 2.009 30 K HA -0.156 4.164 4.320 0.000 0.000 0.210 30 K C 2.370 178.941 176.600 -0.048 0.000 1.049 30 K CA 1.553 57.790 56.287 -0.084 0.000 0.929 30 K CB -0.100 32.371 32.500 -0.048 0.000 0.714 30 K HN 0.299 nan 8.250 nan 0.000 0.440 31 L N 1.035 122.251 121.223 -0.011 0.000 2.046 31 L HA -0.221 4.119 4.340 0.000 0.000 0.208 31 L C 2.179 179.052 176.870 0.004 0.000 1.077 31 L CA 1.091 55.929 54.840 -0.004 0.000 0.747 31 L CB -0.761 41.301 42.059 0.005 0.000 0.896 31 L HN 0.266 nan 8.230 nan 0.000 0.432 32 N N 0.618 119.331 118.700 0.021 0.000 2.094 32 N HA -0.183 4.557 4.740 0.000 0.000 0.191 32 N C 1.888 177.407 175.510 0.015 0.000 1.023 32 N CA 1.367 54.436 53.050 0.031 0.000 0.857 32 N CB -0.275 38.258 38.487 0.076 0.000 1.013 32 N HN 0.363 nan 8.380 nan 0.000 0.426 33 R N 0.943 121.434 120.500 -0.014 0.000 2.075 33 R HA 0.029 4.370 4.340 0.000 0.000 0.232 33 R C 2.077 178.392 176.300 0.024 0.000 1.126 33 R CA 0.836 56.933 56.100 -0.005 0.000 0.963 33 R CB -0.160 30.112 30.300 -0.046 0.000 0.858 33 R HN 0.251 nan 8.270 nan 0.000 0.435 34 K N 1.204 121.605 120.400 0.001 0.000 2.044 34 K HA -0.204 4.116 4.320 0.000 0.000 0.210 34 K C 2.014 178.622 176.600 0.013 0.000 1.049 34 K CA 1.709 57.997 56.287 0.003 0.000 0.927 34 K CB -0.054 32.441 32.500 -0.009 0.000 0.713 34 K HN 0.283 nan 8.250 nan 0.000 0.443 35 E N 0.106 120.314 120.200 0.012 0.000 2.085 35 E HA -0.182 4.169 4.350 0.000 0.000 0.194 35 E C 1.874 178.487 176.600 0.021 0.000 0.994 35 E CA 1.174 57.582 56.400 0.014 0.000 0.801 35 E CB 0.017 29.724 29.700 0.012 0.000 0.743 35 E HN 0.201 nan 8.360 nan 0.000 0.453 36 R N -0.531 119.987 120.500 0.030 0.000 2.313 36 R HA 0.051 4.392 4.340 0.000 0.000 0.199 36 R C 0.975 177.312 176.300 0.062 0.000 0.958 36 R CA 0.472 56.598 56.100 0.043 0.000 1.047 36 R CB 0.296 30.622 30.300 0.042 0.000 0.955 36 R HN 0.243 nan 8.270 nan 0.000 0.481 37 G N 1.584 110.416 108.800 0.052 0.000 2.225 37 G HA2 -0.340 3.621 3.960 0.000 0.000 0.267 37 G HA3 -0.340 3.621 3.960 0.000 0.000 0.267 37 G C -0.349 174.588 174.900 0.061 0.000 1.024 37 G CA 0.607 45.733 45.100 0.043 0.000 0.784 37 G HN 0.608 nan 8.290 nan 0.000 0.507 38 H N 0.479 119.539 119.070 -0.017 0.000 2.604 38 H HA 0.652 5.208 4.556 0.000 0.000 0.306 38 H C 0.374 175.683 175.328 -0.031 0.000 1.075 38 H CA -0.312 55.725 56.048 -0.018 0.000 1.357 38 H CB 0.592 30.345 29.762 -0.015 0.000 1.426 38 H HN 0.227 nan 8.280 nan 0.000 0.470 39 K N 3.123 123.304 120.400 -0.365 0.000 2.259 39 K HA 0.286 4.606 4.320 0.000 0.000 0.249 39 K C -0.379 175.998 176.600 -0.372 0.000 0.942 39 K CA -1.056 55.082 56.287 -0.248 0.000 0.816 39 K CB 1.900 34.317 32.500 -0.139 0.000 1.155 39 K HN 0.764 nan 8.250 nan 0.000 0.428 40 S N 1.069 116.675 115.700 -0.156 0.000 2.593 40 S HA 0.139 4.609 4.470 0.000 0.000 0.269 40 S C -1.889 172.662 174.600 -0.082 0.000 1.334 40 S CA -1.006 57.142 58.200 -0.088 0.000 1.015 40 S CB 0.835 64.031 63.200 -0.008 0.000 0.912 40 S HN 0.316 nan 8.310 nan 0.000 0.541 41 P HA -0.225 nan 4.420 nan 0.000 0.218 41 P C 1.929 179.216 177.300 -0.022 0.000 1.154 41 P CA 2.126 65.205 63.100 -0.035 0.000 0.872 41 P CB -0.236 31.455 31.700 -0.016 0.000 0.790 42 S N -0.720 114.972 115.700 -0.015 0.000 2.368 42 S HA -0.190 4.280 4.470 0.000 0.000 0.224 42 S C 1.913 176.506 174.600 -0.012 0.000 1.029 42 S CA 1.276 59.472 58.200 -0.008 0.000 0.988 42 S CB -1.154 62.044 63.200 -0.003 0.000 0.838 42 S HN 0.182 nan 8.310 nan 0.000 0.462 43 E N 1.038 121.223 120.200 -0.024 0.000 2.110 43 E HA -0.173 4.177 4.350 0.000 0.000 0.193 43 E C 2.458 179.046 176.600 -0.021 0.000 0.988 43 E CA 1.432 57.813 56.400 -0.031 0.000 0.804 43 E CB -0.199 29.473 29.700 -0.047 0.000 0.745 43 E HN 0.686 nan 8.360 nan 0.000 0.458 44 Q N 0.267 120.053 119.800 -0.024 0.000 2.020 44 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 44 Q C 2.249 178.263 176.000 0.023 0.000 0.982 44 Q CA 1.241 57.042 55.803 -0.004 0.000 0.838 44 Q CB -0.056 28.669 28.738 -0.021 0.000 0.899 44 Q HN 0.127 nan 8.270 nan 0.000 0.423 45 R N 0.241 120.751 120.500 0.017 0.000 2.115 45 R HA -0.174 4.166 4.340 0.000 0.000 0.239 45 R C 2.366 178.694 176.300 0.047 0.000 1.133 45 R CA 1.735 57.853 56.100 0.029 0.000 0.935 45 R CB -0.177 30.135 30.300 0.019 0.000 0.853 45 R HN 0.158 nan 8.270 nan 0.000 0.433 46 R N -0.193 120.328 120.500 0.035 0.000 2.096 46 R HA -0.174 4.166 4.340 0.000 0.000 0.240 46 R C 2.527 178.874 176.300 0.078 0.000 1.139 46 R CA 2.082 58.208 56.100 0.043 0.000 0.952 46 R CB -0.346 29.959 30.300 0.007 0.000 0.854 46 R HN 0.335 nan 8.270 nan 0.000 0.436 47 S N 0.055 115.796 115.700 0.068 0.000 2.406 47 S HA -0.103 4.367 4.470 0.000 0.000 0.228 47 S C 1.705 176.459 174.600 0.258 0.000 1.020 47 S CA 0.905 59.173 58.200 0.113 0.000 0.965 47 S CB 0.024 63.285 63.200 0.101 0.000 0.798 47 S HN 0.334 nan 8.310 nan 0.000 0.488 48 E N 1.080 121.398 120.200 0.196 0.000 2.047 48 E HA -0.017 4.333 4.350 0.000 0.000 0.191 48 E C 2.094 178.795 176.600 0.170 0.000 0.987 48 E CA 1.407 57.921 56.400 0.190 0.000 0.799 48 E CB -0.322 29.441 29.700 0.105 0.000 0.752 48 E HN 0.510 nan 8.360 nan 0.000 0.449 49 L N -0.423 120.878 121.223 0.130 0.000 2.131 49 L HA -0.175 4.165 4.340 0.000 0.000 0.210 49 L C 2.280 179.216 176.870 0.111 0.000 1.092 49 L CA 0.962 55.860 54.840 0.098 0.000 0.759 49 L CB -0.374 41.732 42.059 0.078 0.000 0.903 49 L HN 0.340 nan 8.230 nan 0.000 0.435 50 W N 0.348 121.624 121.300 -0.039 0.000 2.408 50 W HA -0.157 4.503 4.660 0.000 0.000 0.311 50 W C 2.831 179.295 176.519 -0.091 0.000 1.190 50 W CA 1.387 58.674 57.345 -0.098 0.000 1.321 50 W CB -0.222 29.127 29.460 -0.186 0.000 1.143 50 W HN 0.107 nan 8.180 nan 0.000 0.501 51 H N -0.088 119.126 119.070 0.240 0.000 2.422 51 H HA -0.118 4.438 4.556 0.000 0.000 0.298 51 H C 2.146 177.423 175.328 -0.085 0.000 1.098 51 H CA 1.818 57.905 56.048 0.065 0.000 1.315 51 H CB -1.000 28.863 29.762 0.168 0.000 1.382 51 H HN 0.305 nan 8.280 nan 0.000 0.523 52 A N 1.173 124.028 122.820 0.059 0.000 1.873 52 A HA -0.162 4.158 4.320 0.000 0.000 0.215 52 A C 2.535 180.065 177.584 -0.090 0.000 1.186 52 A CA 1.248 53.280 52.037 -0.008 0.000 0.616 52 A CB -0.363 18.645 19.000 0.013 0.000 0.823 52 A HN 0.295 nan 8.150 nan 0.000 0.442 53 R N -0.853 119.552 120.500 -0.159 0.000 2.096 53 R HA -0.100 4.240 4.340 0.000 0.000 0.235 53 R C 2.404 178.527 176.300 -0.296 0.000 1.127 53 R CA 1.350 57.321 56.100 -0.215 0.000 0.968 53 R CB -0.182 29.969 30.300 -0.249 0.000 0.861 53 R HN 0.534 nan 8.270 nan 0.000 0.440 54 Q N -0.002 119.528 119.800 -0.450 0.000 2.083 54 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 54 Q C 2.219 178.086 176.000 -0.221 0.000 0.969 54 Q CA 1.164 56.693 55.803 -0.457 0.000 0.838 54 Q CB 0.024 28.310 28.738 -0.753 0.000 0.900 54 Q HN 0.213 nan 8.270 nan 0.000 0.436 55 V N 1.002 120.830 119.914 -0.143 0.000 2.548 55 V HA -0.183 3.937 4.120 0.000 0.000 0.249 55 V C 2.158 178.211 176.094 -0.069 0.000 1.055 55 V CA 1.495 63.751 62.300 -0.073 0.000 1.065 55 V CB -0.391 31.412 31.823 -0.034 0.000 0.681 55 V HN 0.368 nan 8.190 nan 0.000 0.462 56 E N 0.008 120.158 120.200 -0.083 0.000 2.204 56 E HA -0.166 4.184 4.350 0.000 0.000 0.194 56 E C 2.169 178.729 176.600 -0.067 0.000 0.989 56 E CA 0.827 57.187 56.400 -0.067 0.000 0.824 56 E CB -0.029 29.630 29.700 -0.068 0.000 0.756 56 E HN 0.562 nan 8.360 nan 0.000 0.477 57 L N 0.635 121.805 121.223 -0.088 0.000 2.005 57 L HA -0.107 4.233 4.340 0.000 0.000 0.207 57 L C 1.788 178.626 176.870 -0.055 0.000 1.072 57 L CA 0.843 55.637 54.840 -0.076 0.000 0.744 57 L CB -0.490 41.510 42.059 -0.098 0.000 0.895 57 L HN 0.111 nan 8.230 nan 0.000 0.433 58 S N 0.000 115.668 115.700 -0.054 0.000 2.498 58 S HA 0.000 4.470 4.470 0.000 0.000 0.327 58 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 58 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 58 S HN 0.000 nan 8.310 nan 0.000 0.517