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 2hvy_1_C DATA FIRST_RESID 3 DATA SEQUENCE FRIRKCPKCG RYTLKEVCPV CGEKTKVAHP PRFSPEDPYG EYRRRWKREV DATA SEQUENCE LGI 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.847 175.800 0.078 0.000 0.967 3 F CA 0.000 58.019 58.000 0.031 0.000 1.383 3 F CB 0.000 39.012 39.000 0.020 0.000 1.145 4 R N 0.737 121.387 120.500 0.250 0.000 2.526 4 R HA 0.444 4.784 4.340 0.001 0.000 0.346 4 R C -0.756 175.640 176.300 0.160 0.000 0.926 4 R CA -0.227 55.974 56.100 0.168 0.000 1.147 4 R CB 0.568 30.926 30.300 0.097 0.000 1.629 4 R HN 0.540 nan 8.270 nan 0.000 0.516 5 I N 3.254 123.940 120.570 0.195 0.000 2.533 5 I HA 0.169 4.339 4.170 0.001 0.000 0.284 5 I C 0.291 176.530 176.117 0.203 0.000 1.109 5 I CA 0.041 61.456 61.300 0.191 0.000 1.412 5 I CB 0.518 38.629 38.000 0.185 0.000 1.396 5 I HN 0.064 nan 8.210 nan 0.000 0.543 6 R N 5.612 126.219 120.500 0.178 0.000 2.919 6 R HA 0.689 5.030 4.340 0.001 0.000 0.260 6 R C -0.796 175.537 176.300 0.054 0.000 1.067 6 R CA -1.173 54.991 56.100 0.106 0.000 1.003 6 R CB 2.362 32.700 30.300 0.062 0.000 1.192 6 R HN 0.450 nan 8.270 nan 0.000 0.488 7 K N 0.569 120.922 120.400 -0.079 0.000 2.501 7 K HA 0.226 4.547 4.320 0.001 0.000 0.252 7 K C -1.267 175.228 176.600 -0.175 0.000 0.934 7 K CA -0.590 55.532 56.287 -0.275 0.000 0.797 7 K CB 2.300 34.489 32.500 -0.517 0.000 1.270 7 K HN 0.639 nan 8.250 nan 0.000 0.431 8 C N 5.937 125.136 119.300 -0.169 0.000 2.629 8 C HA 0.280 4.740 4.460 0.001 0.000 0.410 8 C C -1.290 173.631 174.990 -0.114 0.000 1.339 8 C CA -1.740 57.214 59.018 -0.107 0.000 1.810 8 C CB 0.050 27.743 27.740 -0.078 0.000 2.549 8 C HN 0.683 nan 8.230 nan 0.000 0.589 9 P HA -0.023 nan 4.420 nan 0.000 0.219 9 P C 1.053 178.320 177.300 -0.056 0.000 1.150 9 P CA 1.331 64.391 63.100 -0.068 0.000 0.814 9 P CB 0.185 31.859 31.700 -0.043 0.000 0.787 10 K N -0.912 119.459 120.400 -0.047 0.000 2.202 10 K HA 0.022 4.343 4.320 0.001 0.000 0.201 10 K C 1.956 178.534 176.600 -0.036 0.000 1.051 10 K CA 1.091 57.357 56.287 -0.035 0.000 0.977 10 K CB -0.958 31.527 32.500 -0.025 0.000 0.792 10 K HN 0.254 nan 8.250 nan 0.000 0.469 11 C N -1.848 117.426 119.300 -0.043 0.000 3.065 11 C HA 0.510 4.971 4.460 0.001 0.000 0.285 11 C C 1.423 176.383 174.990 -0.051 0.000 1.257 11 C CA 0.040 59.035 59.018 -0.037 0.000 1.691 11 C CB -0.339 27.385 27.740 -0.027 0.000 2.089 11 C HN 0.541 nan 8.230 nan 0.000 0.630 12 G N 1.408 110.155 108.800 -0.088 0.000 2.147 12 G HA2 -0.267 3.694 3.960 0.001 0.000 0.244 12 G HA3 -0.267 3.694 3.960 0.001 0.000 0.244 12 G C -0.010 174.788 174.900 -0.170 0.000 1.005 12 G CA 0.435 45.454 45.100 -0.136 0.000 0.713 12 G HN 0.921 nan 8.290 nan 0.000 0.515 13 R N -0.015 120.407 120.500 -0.131 0.000 2.347 13 R HA 0.549 4.889 4.340 0.001 0.000 0.304 13 R C -0.148 176.069 176.300 -0.139 0.000 1.072 13 R CA -0.535 55.522 56.100 -0.073 0.000 0.980 13 R CB -0.025 30.261 30.300 -0.024 0.000 0.986 13 R HN 0.221 nan 8.270 nan 0.000 0.448 14 Y N 2.849 123.156 120.300 0.013 0.000 2.335 14 Y HA 0.341 4.891 4.550 0.000 0.000 0.331 14 Y C 0.892 176.803 175.900 0.019 0.000 1.094 14 Y CA 0.716 58.826 58.100 0.017 0.000 1.253 14 Y CB 1.731 40.203 38.460 0.019 0.000 1.203 14 Y HN 0.669 nan 8.280 nan 0.000 0.508 15 T N 2.827 117.485 114.554 0.172 0.000 2.792 15 T HA 0.388 4.739 4.350 0.001 0.000 0.303 15 T C -0.078 174.684 174.700 0.103 0.000 1.310 15 T CA -0.637 61.526 62.100 0.106 0.000 1.007 15 T CB 0.745 69.646 68.868 0.056 0.000 1.335 15 T HN 0.611 nan 8.240 nan 0.000 0.504 16 L N 0.847 122.116 121.223 0.076 0.000 2.616 16 L HA 0.389 4.730 4.340 0.001 0.000 0.229 16 L C 0.793 177.695 176.870 0.052 0.000 1.110 16 L CA -0.210 54.672 54.840 0.069 0.000 0.884 16 L CB 0.024 42.118 42.059 0.058 0.000 1.115 16 L HN 0.265 nan 8.230 nan 0.000 0.481 17 K N 0.781 121.207 120.400 0.043 0.000 2.126 17 K HA 0.141 4.462 4.320 0.001 0.000 0.257 17 K C 0.851 177.467 176.600 0.026 0.000 1.007 17 K CA -0.220 56.085 56.287 0.031 0.000 0.928 17 K CB 1.060 33.574 32.500 0.024 0.000 1.013 17 K HN -0.083 nan 8.250 nan 0.000 0.473 18 E N 0.357 120.569 120.200 0.021 0.000 2.152 18 E HA -0.051 4.300 4.350 0.001 0.000 0.192 18 E C 0.822 177.428 176.600 0.009 0.000 0.983 18 E CA 0.688 57.097 56.400 0.016 0.000 0.818 18 E CB 0.001 29.709 29.700 0.015 0.000 0.758 18 E HN 0.436 nan 8.360 nan 0.000 0.467 19 V N -0.866 119.053 119.914 0.009 0.000 2.630 19 V HA 0.339 4.459 4.120 0.001 0.000 0.305 19 V C 0.238 176.335 176.094 0.004 0.000 1.046 19 V CA -1.529 60.774 62.300 0.004 0.000 0.934 19 V CB 1.564 33.389 31.823 0.004 0.000 1.003 19 V HN 0.079 nan 8.190 nan 0.000 0.451 20 C N 7.101 126.400 119.300 -0.002 0.000 2.629 20 C HA 0.463 4.923 4.460 0.001 0.000 0.410 20 C C -0.130 174.861 174.990 0.002 0.000 1.339 20 C CA -0.685 58.330 59.018 -0.004 0.000 1.810 20 C CB 0.535 28.267 27.740 -0.014 0.000 2.549 20 C HN 0.941 nan 8.230 nan 0.000 0.589 21 P HA -0.043 nan 4.420 nan 0.000 0.233 21 P C 1.179 178.483 177.300 0.007 0.000 1.167 21 P CA 1.100 64.205 63.100 0.009 0.000 0.770 21 P CB 0.160 31.869 31.700 0.015 0.000 0.837 22 V N 0.482 120.398 119.914 0.004 0.000 2.490 22 V HA -0.091 4.030 4.120 0.001 0.000 0.238 22 V C 2.857 178.950 176.094 -0.001 0.000 1.056 22 V CA 1.969 64.270 62.300 0.002 0.000 1.075 22 V CB -0.934 30.890 31.823 0.001 0.000 0.746 22 V HN 0.264 nan 8.190 nan 0.000 0.479 23 C N -0.233 119.064 119.300 -0.004 0.000 2.935 23 C HA 0.647 5.108 4.460 0.001 0.000 0.308 23 C C 1.522 176.510 174.990 -0.004 0.000 1.263 23 C CA -0.124 58.891 59.018 -0.005 0.000 1.738 23 C CB -0.196 27.539 27.740 -0.009 0.000 2.237 23 C HN 1.056 nan 8.230 nan 0.000 0.600 24 G N 2.115 110.913 108.800 -0.004 0.000 2.545 24 G HA2 -0.004 3.956 3.960 0.001 0.000 0.279 24 G HA3 -0.004 3.956 3.960 0.001 0.000 0.279 24 G C -0.533 174.365 174.900 -0.004 0.000 1.131 24 G CA 0.385 45.484 45.100 -0.002 0.000 1.100 24 G HN 1.102 nan 8.290 nan 0.000 0.525 25 E N -0.607 119.589 120.200 -0.006 0.000 2.446 25 E HA 0.711 5.062 4.350 0.001 0.000 0.276 25 E C -0.436 176.159 176.600 -0.008 0.000 0.969 25 E CA -1.480 54.916 56.400 -0.007 0.000 0.800 25 E CB 1.274 30.968 29.700 -0.010 0.000 1.341 25 E HN -0.036 nan 8.360 nan 0.000 0.460 26 K N 1.812 122.208 120.400 -0.007 0.000 2.416 26 K HA 0.145 4.466 4.320 0.001 0.000 0.283 26 K C 0.082 176.675 176.600 -0.012 0.000 1.037 26 K CA 0.078 56.361 56.287 -0.006 0.000 0.995 26 K CB 0.712 33.210 32.500 -0.003 0.000 0.938 26 K HN 0.737 nan 8.250 nan 0.000 0.475 27 T N 0.259 114.806 114.554 -0.012 0.000 2.899 27 T HA 0.413 4.763 4.350 0.001 0.000 0.284 27 T C 0.108 174.796 174.700 -0.019 0.000 1.004 27 T CA -0.804 61.283 62.100 -0.021 0.000 1.043 27 T CB 1.552 70.411 68.868 -0.016 0.000 1.013 27 T HN 0.294 nan 8.240 nan 0.000 0.518 28 K N 0.884 121.264 120.400 -0.033 0.000 2.267 28 K HA 0.555 4.876 4.320 0.001 0.000 0.246 28 K C -0.648 175.934 176.600 -0.031 0.000 0.954 28 K CA -1.035 55.232 56.287 -0.033 0.000 0.824 28 K CB 2.356 34.831 32.500 -0.043 0.000 1.167 28 K HN 0.454 nan 8.250 nan 0.000 0.431 29 V N 2.328 122.221 119.914 -0.036 0.000 2.673 29 V HA -0.085 4.036 4.120 0.001 0.000 0.303 29 V C 1.386 177.442 176.094 -0.064 0.000 1.046 29 V CA 0.520 62.803 62.300 -0.028 0.000 1.126 29 V CB 0.903 32.685 31.823 -0.068 0.000 0.934 29 V HN 1.042 nan 8.190 nan 0.000 0.487 30 A N 3.840 126.687 122.820 0.045 0.000 1.968 30 A HA -0.052 4.269 4.320 0.001 0.000 0.217 30 A C 1.117 178.727 177.584 0.044 0.000 1.169 30 A CA 0.834 52.934 52.037 0.104 0.000 0.638 30 A CB -0.528 18.659 19.000 0.312 0.000 0.812 30 A HN 1.019 nan 8.150 nan 0.000 0.446 31 H N 0.440 119.477 119.070 -0.056 0.000 2.582 31 H HA 0.477 5.033 4.556 0.001 0.000 0.345 31 H C -2.669 172.594 175.328 -0.108 0.000 1.104 31 H CA -2.024 53.937 56.048 -0.145 0.000 1.390 31 H CB 0.104 29.628 29.762 -0.397 0.000 1.461 31 H HN 0.105 nan 8.280 nan 0.000 0.551 32 P HA 0.174 nan 4.420 nan 0.000 0.274 32 P C -2.464 174.845 177.300 0.015 0.000 1.237 32 P CA -1.228 61.843 63.100 -0.048 0.000 0.793 32 P CB 0.169 31.874 31.700 0.008 0.000 0.977 33 P HA 0.146 nan 4.420 nan 0.000 0.272 33 P C 0.033 177.416 177.300 0.139 0.000 1.230 33 P CA -0.371 62.776 63.100 0.079 0.000 0.788 33 P CB 0.698 32.436 31.700 0.064 0.000 0.949 34 R N 1.366 121.952 120.500 0.143 0.000 2.538 34 R HA 0.078 4.418 4.340 0.001 0.000 0.282 34 R C -0.832 175.582 176.300 0.189 0.000 1.009 34 R CA -0.056 56.132 56.100 0.146 0.000 1.063 34 R CB -0.336 30.029 30.300 0.109 0.000 0.945 34 R HN 0.398 nan 8.270 nan 0.000 0.414 35 F N 2.891 122.872 119.950 0.051 0.000 2.422 35 F HA 0.320 4.848 4.527 0.001 0.000 0.333 35 F C -0.453 175.374 175.800 0.046 0.000 1.095 35 F CA -0.244 57.786 58.000 0.050 0.000 1.038 35 F CB 1.859 40.884 39.000 0.042 0.000 1.156 35 F HN 0.450 nan 8.300 nan 0.000 0.483 36 S N 6.919 122.132 115.700 -0.810 0.000 2.478 36 S HA 0.446 4.917 4.470 0.001 0.000 0.312 36 S C -1.815 172.239 174.600 -0.909 0.000 1.094 36 S CA -1.794 56.054 58.200 -0.586 0.000 1.081 36 S CB 1.438 64.445 63.200 -0.320 0.000 1.007 36 S HN 0.526 nan 8.310 nan 0.000 0.475 37 P HA -0.061 nan 4.420 nan 0.000 0.222 37 P C 0.619 177.834 177.300 -0.141 0.000 1.147 37 P CA 1.001 64.028 63.100 -0.122 0.000 0.790 37 P CB 0.261 31.981 31.700 0.033 0.000 0.780 38 E N -0.344 119.751 120.200 -0.175 0.000 2.152 38 E HA -0.076 4.274 4.350 0.001 0.000 0.192 38 E C 0.481 176.978 176.600 -0.172 0.000 0.983 38 E CA 0.388 56.706 56.400 -0.138 0.000 0.818 38 E CB -1.123 28.506 29.700 -0.119 0.000 0.758 38 E HN 0.086 nan 8.360 nan 0.000 0.467 39 D N -0.430 119.810 120.400 -0.266 0.000 2.886 39 D HA -0.151 4.489 4.640 0.001 0.000 0.221 39 D C -1.848 174.360 176.300 -0.153 0.000 1.227 39 D CA 0.263 54.127 54.000 -0.227 0.000 0.746 39 D CB -0.118 40.573 40.800 -0.181 0.000 0.935 39 D HN 0.147 nan 8.370 nan 0.000 0.399 40 P HA -0.102 nan 4.420 nan 0.000 0.220 40 P C 0.457 177.434 177.300 -0.537 0.000 1.148 40 P CA 1.165 63.988 63.100 -0.461 0.000 0.803 40 P CB 0.068 31.332 31.700 -0.727 0.000 0.782 41 Y N -2.108 118.246 120.300 0.091 0.000 2.720 41 Y HA 0.417 4.968 4.550 0.001 0.000 0.268 41 Y C 2.148 178.166 175.900 0.197 0.000 1.142 41 Y CA -0.396 57.829 58.100 0.210 0.000 1.193 41 Y CB -0.288 38.253 38.460 0.134 0.000 1.176 41 Y HN -0.121 nan 8.280 nan 0.000 0.542 42 G N 0.211 109.118 108.800 0.179 0.000 2.432 42 G HA2 -0.190 3.770 3.960 0.001 0.000 0.219 42 G HA3 -0.190 3.770 3.960 0.001 0.000 0.219 42 G C 1.585 176.555 174.900 0.117 0.000 1.135 42 G CA 0.748 45.938 45.100 0.150 0.000 0.767 42 G HN 0.234 nan 8.290 nan 0.000 0.550 43 E N 0.179 120.394 120.200 0.025 0.000 2.106 43 E HA -0.090 4.261 4.350 0.001 0.000 0.192 43 E C 2.108 178.629 176.600 -0.131 0.000 0.984 43 E CA 0.791 57.118 56.400 -0.121 0.000 0.806 43 E CB -0.268 29.249 29.700 -0.305 0.000 0.750 43 E HN 0.680 nan 8.360 nan 0.000 0.458 44 Y N 0.443 120.825 120.300 0.137 0.000 2.337 44 Y HA -0.007 4.543 4.550 0.001 0.000 0.293 44 Y C 2.605 178.614 175.900 0.183 0.000 1.123 44 Y CA 0.800 58.985 58.100 0.141 0.000 1.201 44 Y CB -0.145 38.396 38.460 0.134 0.000 1.011 44 Y HN -0.062 nan 8.280 nan 0.000 0.545 45 R N 0.801 121.510 120.500 0.348 0.000 2.096 45 R HA -0.149 4.192 4.340 0.001 0.000 0.235 45 R C 2.155 178.696 176.300 0.403 0.000 1.127 45 R CA 1.357 57.700 56.100 0.405 0.000 0.968 45 R CB -0.094 30.416 30.300 0.349 0.000 0.861 45 R HN 0.264 nan 8.270 nan 0.000 0.440 46 R N -0.292 120.342 120.500 0.223 0.000 2.115 46 R HA -0.054 4.286 4.340 0.001 0.000 0.230 46 R C 2.412 178.768 176.300 0.094 0.000 1.111 46 R CA 1.364 57.536 56.100 0.119 0.000 0.976 46 R CB -0.080 30.255 30.300 0.059 0.000 0.870 46 R HN 0.231 nan 8.270 nan 0.000 0.445 47 R N -0.629 119.950 120.500 0.131 0.000 2.081 47 R HA -0.193 4.148 4.340 0.001 0.000 0.235 47 R C 1.993 178.394 176.300 0.167 0.000 1.131 47 R CA 1.704 57.876 56.100 0.120 0.000 0.960 47 R CB -0.386 29.994 30.300 0.133 0.000 0.856 47 R HN 0.344 nan 8.270 nan 0.000 0.436 48 W N 2.259 123.591 121.300 0.053 0.000 2.358 48 W HA -0.177 4.484 4.660 0.001 0.000 0.303 48 W C 1.965 178.502 176.519 0.031 0.000 1.208 48 W CA 1.206 58.576 57.345 0.043 0.000 1.274 48 W CB -0.158 29.332 29.460 0.050 0.000 1.138 48 W HN -0.131 nan 8.180 nan 0.000 0.515 49 K N 0.180 120.407 120.400 -0.288 0.000 2.097 49 K HA -0.123 4.198 4.320 0.001 0.000 0.205 49 K C 2.312 178.730 176.600 -0.302 0.000 1.050 49 K CA 1.414 57.373 56.287 -0.548 0.000 0.938 49 K CB -0.216 32.094 32.500 -0.317 0.000 0.718 49 K HN 0.079 nan 8.250 nan 0.000 0.442 50 R N 0.394 120.809 120.500 -0.143 0.000 2.115 50 R HA -0.130 4.211 4.340 0.001 0.000 0.230 50 R C 2.271 178.516 176.300 -0.092 0.000 1.111 50 R CA 1.428 57.472 56.100 -0.093 0.000 0.976 50 R CB -0.101 30.175 30.300 -0.040 0.000 0.870 50 R HN 0.372 nan 8.270 nan 0.000 0.445 51 E N 0.604 120.752 120.200 -0.086 0.000 2.051 51 E HA -0.158 4.192 4.350 0.001 0.000 0.192 51 E C 1.855 178.393 176.600 -0.104 0.000 0.991 51 E CA 1.307 57.672 56.400 -0.059 0.000 0.799 51 E CB 0.197 29.898 29.700 0.003 0.000 0.748 51 E HN 0.095 nan 8.360 nan 0.000 0.449 52 V N 1.441 121.227 119.914 -0.213 0.000 2.307 52 V HA -0.244 3.876 4.120 0.001 0.000 0.245 52 V C 2.453 178.449 176.094 -0.163 0.000 1.045 52 V CA 1.469 63.635 62.300 -0.223 0.000 1.024 52 V CB -0.391 31.183 31.823 -0.416 0.000 0.651 52 V HN 0.332 nan 8.190 nan 0.000 0.449 53 L N 0.326 121.444 121.223 -0.176 0.000 2.395 53 L HA 0.219 4.559 4.340 0.001 0.000 0.218 53 L C 1.505 178.325 176.870 -0.082 0.000 1.130 53 L CA 0.880 55.646 54.840 -0.123 0.000 0.826 53 L CB -0.714 41.270 42.059 -0.125 0.000 0.941 53 L HN 0.594 nan 8.230 nan 0.000 0.451 54 G N 1.257 110.012 108.800 -0.075 0.000 2.341 54 G HA2 -0.235 3.726 3.960 0.001 0.000 0.278 54 G HA3 -0.235 3.726 3.960 0.001 0.000 0.278 54 G C -0.171 174.704 174.900 -0.042 0.000 1.111 54 G CA -0.070 45.001 45.100 -0.050 0.000 0.982 54 G HN 0.254 nan 8.290 nan 0.000 0.502 55 I N 0.000 120.543 120.570 -0.045 0.000 0.000 55 I HA 0.000 4.171 4.170 0.001 0.000 0.000 55 I CA 0.000 61.279 61.300 -0.036 0.000 0.000 55 I CB 0.000 37.975 38.000 -0.042 0.000 0.000 55 I HN 0.000 nan 8.210 nan 0.000 0.000