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 3mrz_1_2 DATA FIRST_RESID 2 DATA SEQUENCE AKHPVPKKKT SKARRDARRS HHALTPPILV PCPECKAMKP PHTVCPECGY DATA SEQUENCE YA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.554 177.584 -0.050 0.000 1.274 2 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 3 K N 0.065 120.430 120.400 -0.058 0.000 2.863 3 K HA 0.545 4.865 4.320 0.000 0.000 0.304 3 K C 1.076 177.616 176.600 -0.099 0.000 1.015 3 K CA 0.378 56.585 56.287 -0.133 0.000 1.093 3 K CB -0.472 31.953 32.500 -0.126 0.000 1.345 3 K HN 0.422 nan 8.250 nan 0.000 0.500 4 H N 0.295 119.366 119.070 0.001 0.000 2.292 4 H HA -0.115 4.441 4.556 -0.000 0.000 0.292 4 H C -1.287 174.042 175.328 0.002 0.000 1.100 4 H CA 1.589 57.638 56.048 0.001 0.000 1.238 4 H CB -1.409 28.354 29.762 0.001 0.000 1.355 4 H HN 0.407 nan 8.280 nan 0.000 0.484 5 P HA 0.095 nan 4.420 nan 0.000 0.270 5 P C -0.971 176.353 177.300 0.040 0.000 1.242 5 P CA 0.461 63.602 63.100 0.068 0.000 0.768 5 P CB 1.181 32.913 31.700 0.054 0.000 0.820 6 V N 5.189 125.123 119.914 0.033 0.000 2.851 6 V HA 0.311 4.431 4.120 0.000 0.000 0.307 6 V C -2.352 173.753 176.094 0.018 0.000 1.129 6 V CA -1.600 60.712 62.300 0.020 0.000 0.932 6 V CB 1.757 33.589 31.823 0.015 0.000 1.024 6 V HN 0.430 nan 8.190 nan 0.000 0.426 7 P HA 0.318 nan 4.420 nan 0.000 0.271 7 P C 0.332 177.638 177.300 0.011 0.000 1.226 7 P CA -0.380 62.727 63.100 0.012 0.000 0.765 7 P CB 0.974 32.680 31.700 0.010 0.000 0.835 8 K N 2.350 122.757 120.400 0.011 0.000 2.155 8 K HA 0.034 4.354 4.320 0.000 0.000 0.203 8 K C 0.338 176.943 176.600 0.008 0.000 1.052 8 K CA 1.501 57.793 56.287 0.010 0.000 0.948 8 K CB 0.257 32.763 32.500 0.010 0.000 0.728 8 K HN 0.193 nan 8.250 nan 0.000 0.448 9 K N 0.572 120.977 120.400 0.007 0.000 2.523 9 K HA 0.128 4.448 4.320 0.000 0.000 0.257 9 K C -1.469 175.135 176.600 0.006 0.000 0.932 9 K CA -0.706 55.584 56.287 0.006 0.000 0.812 9 K CB 1.788 34.291 32.500 0.006 0.000 1.326 9 K HN -0.011 nan 8.250 nan 0.000 0.433 10 K N 2.542 122.945 120.400 0.004 0.000 2.367 10 K HA -0.011 4.309 4.320 0.000 0.000 0.275 10 K C -0.084 176.518 176.600 0.004 0.000 1.125 10 K CA 0.340 56.629 56.287 0.004 0.000 1.133 10 K CB -0.040 32.461 32.500 0.002 0.000 0.875 10 K HN 0.639 nan 8.250 nan 0.000 0.467 11 T N 1.722 116.279 114.554 0.005 0.000 2.908 11 T HA -0.018 4.332 4.350 0.000 0.000 0.301 11 T C 0.437 175.140 174.700 0.004 0.000 1.019 11 T CA -0.368 61.736 62.100 0.006 0.000 1.152 11 T CB 0.639 69.512 68.868 0.008 0.000 0.966 11 T HN 0.588 nan 8.240 nan 0.000 0.540 12 S N 2.699 118.401 115.700 0.003 0.000 2.560 12 S HA 0.113 4.583 4.470 0.000 0.000 0.284 12 S C 1.433 176.033 174.600 0.000 0.000 1.327 12 S CA -0.507 57.694 58.200 0.001 0.000 1.055 12 S CB 0.738 63.939 63.200 0.002 0.000 0.868 12 S HN 0.945 nan 8.310 nan 0.000 0.506 13 K N 2.249 122.648 120.400 -0.002 0.000 2.113 13 K HA -0.184 4.136 4.320 0.000 0.000 0.208 13 K C 2.040 178.637 176.600 -0.005 0.000 1.047 13 K CA 1.537 57.821 56.287 -0.005 0.000 0.928 13 K CB -0.906 31.590 32.500 -0.006 0.000 0.716 13 K HN 0.662 nan 8.250 nan 0.000 0.446 14 A N 2.311 125.128 122.820 -0.004 0.000 1.858 14 A HA -0.167 4.153 4.320 0.000 0.000 0.216 14 A C 2.330 179.913 177.584 -0.002 0.000 1.190 14 A CA 1.604 53.638 52.037 -0.004 0.000 0.617 14 A CB -0.643 18.356 19.000 -0.003 0.000 0.827 14 A HN 0.462 nan 8.150 nan 0.000 0.443 15 R N -0.287 120.214 120.500 0.002 0.000 2.096 15 R HA -0.159 4.181 4.340 0.000 0.000 0.235 15 R C 2.376 178.681 176.300 0.009 0.000 1.127 15 R CA 1.662 57.766 56.100 0.006 0.000 0.968 15 R CB -0.308 29.997 30.300 0.008 0.000 0.861 15 R HN 0.578 nan 8.270 nan 0.000 0.440 16 R N 0.427 120.930 120.500 0.005 0.000 2.070 16 R HA -0.147 4.193 4.340 0.000 0.000 0.233 16 R C 1.383 177.684 176.300 0.002 0.000 1.137 16 R CA 2.159 58.262 56.100 0.005 0.000 0.945 16 R CB -0.314 29.985 30.300 -0.002 0.000 0.845 16 R HN 0.252 nan 8.270 nan 0.000 0.430 17 D N 0.539 120.935 120.400 -0.007 0.000 2.149 17 D HA -0.172 4.468 4.640 0.000 0.000 0.198 17 D C 1.772 178.067 176.300 -0.009 0.000 0.990 17 D CA 1.551 55.543 54.000 -0.015 0.000 0.839 17 D CB -0.322 40.467 40.800 -0.018 0.000 0.948 17 D HN 0.460 nan 8.370 nan 0.000 0.460 18 A N 1.151 123.969 122.820 -0.004 0.000 1.908 18 A HA -0.231 4.089 4.320 0.000 0.000 0.218 18 A C 2.190 179.780 177.584 0.010 0.000 1.181 18 A CA 1.736 53.769 52.037 -0.006 0.000 0.627 18 A CB -0.595 18.405 19.000 -0.000 0.000 0.818 18 A HN 0.160 nan 8.150 nan 0.000 0.445 19 R N 0.007 120.530 120.500 0.038 0.000 2.103 19 R HA -0.135 4.205 4.340 0.000 0.000 0.242 19 R C 1.332 177.709 176.300 0.128 0.000 1.142 19 R CA 1.679 57.829 56.100 0.083 0.000 0.960 19 R CB -0.238 30.109 30.300 0.078 0.000 0.858 19 R HN 0.490 nan 8.270 nan 0.000 0.439 20 R N 0.404 120.964 120.500 0.101 0.000 2.535 20 R HA 0.029 4.369 4.340 0.000 0.000 0.233 20 R C 1.703 178.065 176.300 0.102 0.000 1.202 20 R CA 0.072 56.266 56.100 0.156 0.000 1.205 20 R CB 0.076 30.364 30.300 -0.020 0.000 1.153 20 R HN 0.170 nan 8.270 nan 0.000 0.512 21 S N 0.693 116.397 115.700 0.007 0.000 2.338 21 S HA -0.168 4.302 4.470 0.000 0.000 0.218 21 S C 1.290 175.784 174.600 -0.176 0.000 1.032 21 S CA 1.237 59.341 58.200 -0.160 0.000 0.999 21 S CB 0.028 63.011 63.200 -0.362 0.000 0.905 21 S HN 0.550 nan 8.310 nan 0.000 0.439 22 H N -0.656 118.445 119.070 0.051 0.000 2.556 22 H HA 0.198 4.754 4.556 0.000 0.000 0.268 22 H C 1.805 177.152 175.328 0.032 0.000 0.996 22 H CA 0.829 56.892 56.048 0.026 0.000 1.157 22 H CB -0.252 29.507 29.762 -0.005 0.000 1.355 22 H HN 0.422 nan 8.280 nan 0.000 0.597 23 H N 1.186 120.307 119.070 0.085 0.000 2.456 23 H HA 0.098 4.654 4.556 -0.000 0.000 0.296 23 H C 0.885 176.234 175.328 0.034 0.000 1.079 23 H CA 0.678 56.759 56.048 0.055 0.000 1.322 23 H CB -0.221 29.561 29.762 0.033 0.000 1.388 23 H HN 0.420 nan 8.280 nan 0.000 0.538 24 A N 1.232 124.145 122.820 0.155 0.000 2.565 24 A HA 0.131 4.451 4.320 0.000 0.000 0.237 24 A C 0.702 178.331 177.584 0.075 0.000 1.053 24 A CA -0.090 52.004 52.037 0.095 0.000 0.755 24 A CB -0.031 18.999 19.000 0.051 0.000 0.980 24 A HN 0.349 nan 8.150 nan 0.000 0.506 25 L N 1.024 122.285 121.223 0.063 0.000 2.464 25 L HA 0.430 4.770 4.340 0.000 0.000 0.224 25 L C 1.073 177.961 176.870 0.031 0.000 1.219 25 L CA 0.249 55.115 54.840 0.044 0.000 0.831 25 L CB 0.466 42.549 42.059 0.040 0.000 1.284 25 L HN 0.912 nan 8.230 nan 0.000 0.522 26 T N -1.907 112.661 114.554 0.023 0.000 2.971 26 T HA 0.517 4.867 4.350 0.000 0.000 0.304 26 T C -2.492 172.217 174.700 0.015 0.000 1.038 26 T CA -1.481 60.630 62.100 0.019 0.000 1.007 26 T CB 1.336 70.214 68.868 0.017 0.000 1.055 26 T HN 0.357 nan 8.240 nan 0.000 0.451 27 P HA 0.314 nan 4.420 nan 0.000 0.268 27 P C -2.217 175.090 177.300 0.012 0.000 1.205 27 P CA -0.823 62.284 63.100 0.013 0.000 0.771 27 P CB -0.355 31.352 31.700 0.012 0.000 0.858 28 P HA 0.227 nan 4.420 nan 0.000 0.273 28 P C -0.389 176.919 177.300 0.012 0.000 1.250 28 P CA -0.126 62.981 63.100 0.010 0.000 0.793 28 P CB 0.626 32.331 31.700 0.009 0.000 1.011 29 I N 1.192 121.770 120.570 0.014 0.000 2.377 29 I HA 0.427 4.597 4.170 0.000 0.000 0.293 29 I C 0.423 176.551 176.117 0.019 0.000 0.987 29 I CA -0.590 60.721 61.300 0.018 0.000 1.185 29 I CB 0.744 38.758 38.000 0.022 0.000 1.341 29 I HN 0.296 nan 8.210 nan 0.000 0.455 30 L N 6.020 127.253 121.223 0.017 0.000 2.359 30 L HA 0.815 5.155 4.340 0.000 0.000 0.256 30 L C -0.767 176.112 176.870 0.016 0.000 1.026 30 L CA -1.080 53.770 54.840 0.016 0.000 0.828 30 L CB 2.624 44.691 42.059 0.013 0.000 1.406 30 L HN 0.416 nan 8.230 nan 0.000 0.413 31 V N -1.552 118.372 119.914 0.016 0.000 2.971 31 V HA 0.618 4.738 4.120 0.000 0.000 0.309 31 V C -2.858 173.247 176.094 0.019 0.000 1.130 31 V CA -2.427 59.883 62.300 0.016 0.000 0.964 31 V CB 1.843 33.674 31.823 0.013 0.000 1.029 31 V HN 0.463 nan 8.190 nan 0.000 0.427 32 P HA 0.269 nan 4.420 nan 0.000 0.267 32 P C 0.086 177.407 177.300 0.034 0.000 1.205 32 P CA 0.013 63.127 63.100 0.024 0.000 0.765 32 P CB 0.115 31.826 31.700 0.019 0.000 0.828 33 C N 3.898 123.224 119.300 0.043 0.000 2.362 33 C HA 0.502 4.962 4.460 0.000 0.000 0.363 33 C C -0.708 174.321 174.990 0.066 0.000 1.220 33 C CA -1.848 57.211 59.018 0.068 0.000 2.379 33 C CB 0.576 28.366 27.740 0.083 0.000 2.351 33 C HN 0.453 nan 8.230 nan 0.000 0.582 34 P HA -0.061 nan 4.420 nan 0.000 0.217 34 P C 0.774 178.103 177.300 0.047 0.000 1.150 34 P CA 1.572 64.707 63.100 0.059 0.000 0.832 34 P CB 0.273 32.020 31.700 0.077 0.000 0.787 35 E N 0.039 120.282 120.200 0.072 0.000 2.993 35 E HA -0.031 4.319 4.350 0.000 0.000 0.408 35 E C 1.163 177.787 176.600 0.039 0.000 0.684 35 E CA 0.085 56.519 56.400 0.056 0.000 2.506 35 E CB -1.385 28.361 29.700 0.076 0.000 1.463 35 E HN 0.121 nan 8.360 nan 0.000 0.530 36 C N 0.920 120.244 119.300 0.040 0.000 2.767 36 C HA 0.029 4.489 4.460 0.000 0.000 0.353 36 C C 1.776 176.782 174.990 0.028 0.000 1.376 36 C CA -0.015 59.021 59.018 0.029 0.000 2.284 36 C CB -0.037 27.720 27.740 0.028 0.000 2.535 36 C HN 0.557 nan 8.230 nan 0.000 0.745 37 K N 1.084 121.497 120.400 0.021 0.000 2.525 37 K HA 0.150 4.470 4.320 0.000 0.000 0.192 37 K C 0.835 177.447 176.600 0.020 0.000 1.029 37 K CA 0.615 56.914 56.287 0.019 0.000 1.029 37 K CB -0.402 32.106 32.500 0.014 0.000 0.814 37 K HN 0.788 nan 8.250 nan 0.000 0.503 38 A N 1.343 124.177 122.820 0.022 0.000 2.583 38 A HA 0.031 4.351 4.320 0.000 0.000 0.231 38 A C 0.199 177.796 177.584 0.021 0.000 1.065 38 A CA 0.297 52.346 52.037 0.021 0.000 0.760 38 A CB 0.107 19.120 19.000 0.022 0.000 1.001 38 A HN 0.266 nan 8.150 nan 0.000 0.509 39 M N 2.503 122.113 119.600 0.017 0.000 2.111 39 M HA 0.234 4.714 4.480 0.000 0.000 0.351 39 M C -0.136 176.172 176.300 0.014 0.000 1.214 39 M CA 0.335 55.645 55.300 0.016 0.000 1.120 39 M CB 0.075 32.683 32.600 0.013 0.000 1.443 39 M HN 0.571 nan 8.290 nan 0.000 0.429 40 K N 4.225 124.634 120.400 0.016 0.000 2.118 40 K HA 0.495 4.815 4.320 0.000 0.000 0.267 40 K C -2.294 174.310 176.600 0.006 0.000 0.991 40 K CA -1.560 54.731 56.287 0.008 0.000 0.916 40 K CB 0.725 33.230 32.500 0.009 0.000 1.041 40 K HN 0.317 nan 8.250 nan 0.000 0.455 41 P HA 0.142 nan 4.420 nan 0.000 0.276 41 P C -2.601 174.710 177.300 0.018 0.000 1.230 41 P CA -1.596 61.510 63.100 0.011 0.000 0.776 41 P CB 0.036 31.739 31.700 0.005 0.000 0.888 42 P HA -0.093 nan 4.420 nan 0.000 0.264 42 P C 0.015 177.400 177.300 0.142 0.000 1.179 42 P CA 0.894 64.033 63.100 0.065 0.000 0.763 42 P CB -0.332 31.465 31.700 0.162 0.000 0.806 43 H N -0.798 118.259 119.070 -0.023 0.000 2.819 43 H HA -0.102 4.454 4.556 0.000 0.000 0.323 43 H C -0.506 174.757 175.328 -0.107 0.000 1.243 43 H CA 0.957 56.976 56.048 -0.048 0.000 1.163 43 H CB -2.134 27.609 29.762 -0.032 0.000 1.493 43 H HN 0.429 nan 8.280 nan 0.000 0.434 44 T N -1.184 113.305 114.554 -0.109 0.000 2.786 44 T HA 0.451 4.801 4.350 0.000 0.000 0.316 44 T C 0.844 175.322 174.700 -0.369 0.000 1.503 44 T CA -0.297 61.689 62.100 -0.191 0.000 1.019 44 T CB 2.560 71.372 68.868 -0.093 0.000 1.415 44 T HN 0.050 nan 8.240 nan 0.000 0.496 45 V N -0.099 119.578 119.914 -0.394 0.000 4.129 45 V HA 0.771 4.891 4.120 0.000 0.000 0.269 45 V C 0.595 176.600 176.094 -0.150 0.000 1.086 45 V CA -0.454 61.613 62.300 -0.389 0.000 0.790 45 V CB 0.927 32.562 31.823 -0.314 0.000 1.195 45 V HN 1.234 nan 8.190 nan 0.000 0.397 46 C N 0.775 120.031 119.300 -0.073 0.000 3.175 46 C HA 0.456 4.916 4.460 0.000 0.000 0.399 46 C C -3.058 171.931 174.990 -0.002 0.000 1.053 46 C CA -0.893 58.110 59.018 -0.026 0.000 1.102 46 C CB 1.075 28.812 27.740 -0.004 0.000 1.488 46 C HN 0.805 nan 8.230 nan 0.000 0.580 47 P HA 0.309 nan 4.420 nan 0.000 0.272 47 P C -0.066 177.243 177.300 0.015 0.000 1.223 47 P CA 0.952 64.055 63.100 0.006 0.000 0.784 47 P CB 0.811 32.512 31.700 0.002 0.000 0.923 48 E N 0.106 120.317 120.200 0.018 0.000 2.791 48 E HA -0.222 4.128 4.350 0.000 0.000 0.271 48 E C -0.427 176.191 176.600 0.030 0.000 1.044 48 E CA 1.142 57.554 56.400 0.021 0.000 0.814 48 E CB -1.681 28.029 29.700 0.016 0.000 1.400 48 E HN 0.544 nan 8.360 nan 0.000 0.423 49 C N -2.983 116.341 119.300 0.040 0.000 3.897 49 C HA 0.648 5.108 4.460 0.000 0.000 0.522 49 C C 1.496 176.535 174.990 0.082 0.000 1.127 49 C CA 0.314 59.367 59.018 0.058 0.000 2.479 49 C CB 0.146 27.923 27.740 0.062 0.000 3.370 49 C HN 1.067 nan 8.230 nan 0.000 0.424 50 G N 0.254 109.106 108.800 0.086 0.000 2.584 50 G HA2 -0.014 3.946 3.960 0.000 0.000 0.229 50 G HA3 -0.014 3.946 3.960 0.000 0.000 0.229 50 G C -0.969 174.069 174.900 0.230 0.000 1.320 50 G CA 0.493 45.663 45.100 0.118 0.000 0.891 50 G HN 0.914 nan 8.290 nan 0.000 0.573 51 Y N -1.639 118.676 120.300 0.025 0.000 2.930 51 Y HA 0.587 5.137 4.550 0.000 0.000 0.336 51 Y C -0.939 175.006 175.900 0.076 0.000 1.416 51 Y CA -0.611 57.489 58.100 0.000 0.000 1.091 51 Y CB 0.720 39.110 38.460 -0.115 0.000 1.631 51 Y HN 1.506 nan 8.280 nan 0.000 0.436 52 Y N 0.536 120.581 120.300 -0.426 0.000 2.534 52 Y HA 0.841 5.391 4.550 0.000 0.000 0.345 52 Y C -0.107 175.680 175.900 -0.189 0.000 1.031 52 Y CA -1.405 56.530 58.100 -0.275 0.000 1.022 52 Y CB 1.108 39.379 38.460 -0.314 0.000 1.292 52 Y HN 1.343 nan 8.280 nan 0.000 0.459 53 A N 0.000 122.867 122.820 0.079 0.000 2.254 53 A HA 0.000 4.320 4.320 0.000 0.000 0.244 53 A CA 0.000 52.076 52.037 0.064 0.000 0.836 53 A CB 0.000 19.070 19.000 0.116 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486