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 3f1h_1_5 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 0.000 177.571 177.584 -0.021 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 K N 0.283 120.662 120.400 -0.035 0.000 2.952 3 K HA 0.531 4.851 4.320 0.000 0.000 0.323 3 K C 1.087 177.672 176.600 -0.025 0.000 1.003 3 K CA 0.240 56.477 56.287 -0.085 0.000 1.156 3 K CB -0.774 31.641 32.500 -0.142 0.000 1.339 3 K HN 0.515 nan 8.250 nan 0.000 0.516 4 H N 0.167 119.239 119.070 0.002 0.000 2.760 4 H HA -0.175 4.381 4.556 0.000 0.000 0.231 4 H C -1.373 173.956 175.328 0.003 0.000 1.018 4 H CA 1.374 57.423 56.048 0.002 0.000 1.430 4 H CB -1.427 28.336 29.762 0.002 0.000 1.930 4 H HN 0.388 nan 8.280 nan 0.000 0.981 5 P HA 0.104 nan 4.420 nan 0.000 0.268 5 P C -1.291 176.040 177.300 0.053 0.000 1.205 5 P CA 0.495 63.642 63.100 0.078 0.000 0.771 5 P CB 0.995 32.728 31.700 0.055 0.000 0.858 6 V N 3.833 123.770 119.914 0.038 0.000 2.924 6 V HA 0.286 4.407 4.120 0.000 0.000 0.300 6 V C -2.327 173.779 176.094 0.021 0.000 1.227 6 V CA -1.388 60.928 62.300 0.027 0.000 0.954 6 V CB 1.814 33.653 31.823 0.025 0.000 1.055 6 V HN 0.523 nan 8.190 nan 0.000 0.429 7 P HA 0.269 nan 4.420 nan 0.000 0.268 7 P C 0.255 177.562 177.300 0.011 0.000 1.204 7 P CA -0.305 62.803 63.100 0.013 0.000 0.768 7 P CB 0.882 32.588 31.700 0.011 0.000 0.842 8 K N 1.680 122.086 120.400 0.010 0.000 2.186 8 K HA 0.080 4.401 4.320 0.000 0.000 0.202 8 K C 0.186 176.791 176.600 0.007 0.000 1.052 8 K CA 1.323 57.615 56.287 0.009 0.000 0.965 8 K CB 0.328 32.833 32.500 0.008 0.000 0.746 8 K HN 0.183 nan 8.250 nan 0.000 0.457 9 K N 0.592 120.996 120.400 0.006 0.000 2.525 9 K HA 0.150 4.470 4.320 0.000 0.000 0.254 9 K C -1.510 175.092 176.600 0.004 0.000 0.934 9 K CA -0.718 55.572 56.287 0.005 0.000 0.802 9 K CB 1.720 34.223 32.500 0.004 0.000 1.295 9 K HN -0.010 nan 8.250 nan 0.000 0.433 10 K N 1.764 122.165 120.400 0.003 0.000 2.473 10 K HA 0.010 4.330 4.320 0.000 0.000 0.277 10 K C -0.545 176.056 176.600 0.001 0.000 1.052 10 K CA 0.610 56.898 56.287 0.001 0.000 1.114 10 K CB 0.203 32.702 32.500 -0.000 0.000 0.869 10 K HN 0.471 nan 8.250 nan 0.000 0.481 11 T N 3.065 117.619 114.554 0.001 0.000 2.908 11 T HA -0.067 4.283 4.350 0.000 0.000 0.301 11 T C 0.384 175.082 174.700 -0.003 0.000 1.019 11 T CA -0.140 61.961 62.100 0.000 0.000 1.152 11 T CB 0.929 69.797 68.868 0.000 0.000 0.966 11 T HN 0.663 nan 8.240 nan 0.000 0.540 12 S N 1.859 117.558 115.700 -0.002 0.000 2.560 12 S HA 0.018 4.488 4.470 0.000 0.000 0.284 12 S C 1.611 176.206 174.600 -0.008 0.000 1.327 12 S CA -0.580 57.618 58.200 -0.004 0.000 1.055 12 S CB 0.354 63.552 63.200 -0.003 0.000 0.868 12 S HN 0.788 nan 8.310 nan 0.000 0.506 13 K N 3.474 123.869 120.400 -0.009 0.000 2.280 13 K HA -0.065 4.255 4.320 0.000 0.000 0.202 13 K C 1.821 178.412 176.600 -0.015 0.000 1.047 13 K CA 1.426 57.705 56.287 -0.013 0.000 0.942 13 K CB -0.442 32.050 32.500 -0.013 0.000 0.739 13 K HN 0.543 nan 8.250 nan 0.000 0.457 14 A N 2.249 125.062 122.820 -0.012 0.000 1.855 14 A HA -0.070 4.250 4.320 0.000 0.000 0.213 14 A C 2.267 179.844 177.584 -0.012 0.000 1.195 14 A CA 1.091 53.120 52.037 -0.012 0.000 0.610 14 A CB -0.534 18.460 19.000 -0.009 0.000 0.837 14 A HN 0.380 nan 8.150 nan 0.000 0.444 15 R N 0.106 120.601 120.500 -0.008 0.000 2.159 15 R HA -0.189 4.151 4.340 0.000 0.000 0.237 15 R C 2.314 178.611 176.300 -0.005 0.000 1.131 15 R CA 1.746 57.843 56.100 -0.004 0.000 0.982 15 R CB -0.295 30.005 30.300 0.000 0.000 0.868 15 R HN 0.619 nan 8.270 nan 0.000 0.453 16 R N 0.420 120.914 120.500 -0.011 0.000 2.075 16 R HA -0.140 4.200 4.340 0.000 0.000 0.230 16 R C 1.262 177.545 176.300 -0.028 0.000 1.140 16 R CA 2.156 58.245 56.100 -0.018 0.000 0.928 16 R CB -0.436 29.849 30.300 -0.025 0.000 0.834 16 R HN 0.188 nan 8.270 nan 0.000 0.429 17 D N 0.595 120.975 120.400 -0.034 0.000 2.221 17 D HA -0.121 4.520 4.640 0.000 0.000 0.204 17 D C 1.763 178.041 176.300 -0.037 0.000 0.982 17 D CA 1.395 55.370 54.000 -0.043 0.000 0.857 17 D CB -0.229 40.549 40.800 -0.036 0.000 0.934 17 D HN 0.498 nan 8.370 nan 0.000 0.475 18 A N 1.008 123.811 122.820 -0.028 0.000 1.902 18 A HA -0.194 4.126 4.320 0.000 0.000 0.217 18 A C 2.186 179.751 177.584 -0.030 0.000 1.181 18 A CA 1.464 53.481 52.037 -0.033 0.000 0.623 18 A CB -0.540 18.449 19.000 -0.019 0.000 0.818 18 A HN 0.144 nan 8.150 nan 0.000 0.443 19 R N -0.197 120.305 120.500 0.004 0.000 2.152 19 R HA -0.081 4.259 4.340 0.000 0.000 0.232 19 R C 1.477 177.846 176.300 0.117 0.000 1.117 19 R CA 1.329 57.461 56.100 0.054 0.000 0.981 19 R CB -0.166 30.171 30.300 0.062 0.000 0.870 19 R HN 0.477 nan 8.270 nan 0.000 0.451 20 R N 0.011 120.549 120.500 0.062 0.000 2.325 20 R HA 0.044 4.384 4.340 0.000 0.000 0.214 20 R C 1.883 178.243 176.300 0.099 0.000 0.961 20 R CA 0.279 56.467 56.100 0.146 0.000 1.086 20 R CB 0.121 30.336 30.300 -0.141 0.000 1.037 20 R HN 0.138 nan 8.270 nan 0.000 0.493 21 S N 1.151 116.804 115.700 -0.079 0.000 2.380 21 S HA -0.250 4.220 4.470 0.000 0.000 0.229 21 S C 1.127 175.561 174.600 -0.277 0.000 1.050 21 S CA 1.698 59.718 58.200 -0.299 0.000 1.100 21 S CB -0.077 62.732 63.200 -0.653 0.000 0.984 21 S HN 0.578 nan 8.310 nan 0.000 0.434 22 H N -1.025 118.085 119.070 0.066 0.000 2.519 22 H HA 0.359 4.915 4.556 0.000 0.000 0.289 22 H C 1.520 176.833 175.328 -0.026 0.000 1.040 22 H CA 0.091 56.142 56.048 0.005 0.000 1.165 22 H CB -0.101 29.638 29.762 -0.038 0.000 1.462 22 H HN 0.471 nan 8.280 nan 0.000 0.555 23 H N 0.668 119.773 119.070 0.058 0.000 2.470 23 H HA 0.200 4.756 4.556 0.000 0.000 0.289 23 H C 1.363 176.710 175.328 0.031 0.000 1.033 23 H CA 0.555 56.628 56.048 0.043 0.000 1.331 23 H CB 0.145 29.919 29.762 0.020 0.000 1.414 23 H HN 0.433 nan 8.280 nan 0.000 0.545 24 A N 1.344 124.243 122.820 0.131 0.000 2.547 24 A HA 0.145 4.465 4.320 0.000 0.000 0.233 24 A C 0.494 178.113 177.584 0.058 0.000 1.067 24 A CA 0.050 52.134 52.037 0.079 0.000 0.763 24 A CB -0.003 19.028 19.000 0.053 0.000 1.007 24 A HN 0.244 nan 8.150 nan 0.000 0.506 25 L N 0.337 121.587 121.223 0.045 0.000 2.472 25 L HA 0.595 4.935 4.340 0.000 0.000 0.256 25 L C 0.900 177.785 176.870 0.025 0.000 1.111 25 L CA -0.358 54.502 54.840 0.032 0.000 0.800 25 L CB 1.060 43.137 42.059 0.028 0.000 1.286 25 L HN 0.850 nan 8.230 nan 0.000 0.479 26 T N -2.306 112.260 114.554 0.020 0.000 2.893 26 T HA 0.588 4.938 4.350 0.000 0.000 0.291 26 T C -2.556 172.152 174.700 0.015 0.000 1.028 26 T CA -1.691 60.419 62.100 0.017 0.000 0.995 26 T CB 1.294 70.172 68.868 0.016 0.000 1.051 26 T HN 0.379 nan 8.240 nan 0.000 0.470 27 P HA 0.270 nan 4.420 nan 0.000 0.268 27 P C -2.398 174.909 177.300 0.011 0.000 1.205 27 P CA -0.943 62.164 63.100 0.011 0.000 0.771 27 P CB -0.519 31.188 31.700 0.010 0.000 0.858 28 P HA 0.092 nan 4.420 nan 0.000 0.266 28 P C -0.007 177.300 177.300 0.011 0.000 1.195 28 P CA 0.058 63.164 63.100 0.010 0.000 0.768 28 P CB 0.439 32.143 31.700 0.008 0.000 0.838 29 I N 3.396 123.975 120.570 0.015 0.000 2.347 29 I HA 0.228 4.398 4.170 0.000 0.000 0.294 29 I C 0.714 176.838 176.117 0.012 0.000 1.090 29 I CA -0.037 61.273 61.300 0.016 0.000 1.314 29 I CB -0.897 37.118 38.000 0.024 0.000 1.423 29 I HN 0.227 nan 8.210 nan 0.000 0.503 30 L N 6.707 127.934 121.223 0.006 0.000 2.313 30 L HA 0.832 5.172 4.340 0.000 0.000 0.268 30 L C -0.169 176.699 176.870 -0.003 0.000 1.010 30 L CA -1.067 53.773 54.840 0.001 0.000 0.814 30 L CB 2.371 44.430 42.059 -0.001 0.000 1.304 30 L HN 0.452 nan 8.230 nan 0.000 0.441 31 V N -1.499 118.411 119.914 -0.008 0.000 3.087 31 V HA 0.597 4.717 4.120 0.000 0.000 0.306 31 V C -2.874 173.217 176.094 -0.006 0.000 1.187 31 V CA -2.229 60.066 62.300 -0.008 0.000 0.999 31 V CB 1.784 33.595 31.823 -0.019 0.000 1.049 31 V HN 0.486 nan 8.190 nan 0.000 0.431 32 P HA 0.442 nan 4.420 nan 0.000 0.275 32 P C -0.276 177.029 177.300 0.009 0.000 1.227 32 P CA -0.223 62.879 63.100 0.003 0.000 0.781 32 P CB 0.494 32.198 31.700 0.006 0.000 0.906 33 C N 2.729 122.036 119.300 0.013 0.000 2.364 33 C HA 0.507 4.967 4.460 0.000 0.000 0.356 33 C C -0.799 174.214 174.990 0.038 0.000 1.201 33 C CA -2.049 56.985 59.018 0.028 0.000 2.227 33 C CB 0.963 28.715 27.740 0.021 0.000 2.387 33 C HN 0.459 nan 8.230 nan 0.000 0.546 34 P HA -0.122 nan 4.420 nan 0.000 0.215 34 P C 0.827 178.163 177.300 0.060 0.000 1.153 34 P CA 1.638 64.781 63.100 0.072 0.000 0.853 34 P CB 0.319 32.096 31.700 0.127 0.000 0.788 35 E N 0.123 120.355 120.200 0.052 0.000 2.831 35 E HA -0.098 4.252 4.350 0.000 0.000 0.380 35 E C 1.337 177.949 176.600 0.019 0.000 0.805 35 E CA 0.345 56.763 56.400 0.029 0.000 2.277 35 E CB -1.404 28.299 29.700 0.004 0.000 1.035 35 E HN 0.180 nan 8.360 nan 0.000 0.559 36 C N 0.820 120.125 119.300 0.008 0.000 2.767 36 C HA -0.001 4.459 4.460 0.000 0.000 0.353 36 C C 1.728 176.723 174.990 0.007 0.000 1.376 36 C CA -0.035 58.986 59.018 0.005 0.000 2.284 36 C CB -0.028 27.710 27.740 -0.003 0.000 2.535 36 C HN 0.523 nan 8.230 nan 0.000 0.745 37 K N 0.982 121.385 120.400 0.005 0.000 2.487 37 K HA 0.165 4.485 4.320 0.000 0.000 0.192 37 K C 0.926 177.527 176.600 0.002 0.000 1.027 37 K CA 0.579 56.869 56.287 0.005 0.000 1.054 37 K CB -0.308 32.194 32.500 0.005 0.000 0.824 37 K HN 0.786 nan 8.250 nan 0.000 0.510 38 A N 1.079 123.898 122.820 -0.001 0.000 2.364 38 A HA 0.207 4.527 4.320 0.000 0.000 0.258 38 A C 0.210 177.791 177.584 -0.005 0.000 1.131 38 A CA 0.087 52.121 52.037 -0.004 0.000 0.800 38 A CB 0.208 19.203 19.000 -0.009 0.000 1.086 38 A HN 0.212 nan 8.150 nan 0.000 0.508 39 M N 0.437 120.033 119.600 -0.008 0.000 2.294 39 M HA 0.383 4.863 4.480 0.000 0.000 0.335 39 M C -0.354 175.937 176.300 -0.014 0.000 1.079 39 M CA 0.031 55.326 55.300 -0.008 0.000 0.982 39 M CB 1.255 33.852 32.600 -0.006 0.000 1.651 39 M HN 0.623 nan 8.290 nan 0.000 0.437 40 K N 2.687 123.077 120.400 -0.017 0.000 2.221 40 K HA 0.682 5.002 4.320 0.000 0.000 0.243 40 K C -2.548 174.040 176.600 -0.019 0.000 0.968 40 K CA -1.667 54.605 56.287 -0.025 0.000 0.846 40 K CB 1.901 34.380 32.500 -0.034 0.000 1.141 40 K HN 0.263 nan 8.250 nan 0.000 0.434 41 P HA 0.223 nan 4.420 nan 0.000 0.277 41 P C -2.579 174.714 177.300 -0.012 0.000 1.240 41 P CA -1.590 61.507 63.100 -0.004 0.000 0.798 41 P CB 0.064 31.768 31.700 0.006 0.000 0.979 42 P HA -0.043 nan 4.420 nan 0.000 0.270 42 P C -0.070 177.206 177.300 -0.039 0.000 1.227 42 P CA 0.524 63.550 63.100 -0.124 0.000 0.788 42 P CB -0.270 31.357 31.700 -0.122 0.000 0.926 43 H N -2.147 116.959 119.070 0.059 0.000 2.690 43 H HA -0.136 4.420 4.556 0.000 0.000 0.309 43 H C -0.425 174.907 175.328 0.006 0.000 1.138 43 H CA 1.226 57.316 56.048 0.070 0.000 1.142 43 H CB -2.534 27.263 29.762 0.058 0.000 1.410 43 H HN 0.476 nan 8.280 nan 0.000 0.409 44 T N -2.697 111.856 114.554 -0.001 0.000 3.143 44 T HA 0.457 4.807 4.350 0.000 0.000 0.312 44 T C 0.216 174.752 174.700 -0.272 0.000 0.986 44 T CA -0.795 61.241 62.100 -0.108 0.000 1.024 44 T CB 2.124 70.962 68.868 -0.050 0.000 1.030 44 T HN 0.076 nan 8.240 nan 0.000 0.448 45 V N 2.613 122.239 119.914 -0.479 0.000 2.617 45 V HA 0.302 4.422 4.120 0.000 0.000 0.304 45 V C 0.854 176.788 176.094 -0.267 0.000 1.040 45 V CA 0.007 61.974 62.300 -0.554 0.000 1.149 45 V CB 0.326 31.834 31.823 -0.525 0.000 0.914 45 V HN 1.219 nan 8.190 nan 0.000 0.487 46 C N 7.986 127.164 119.300 -0.204 0.000 2.985 46 C HA 0.689 5.150 4.460 0.000 0.000 0.314 46 C C -2.747 172.190 174.990 -0.089 0.000 1.215 46 C CA -1.802 57.145 59.018 -0.118 0.000 1.414 46 C CB 2.299 29.986 27.740 -0.088 0.000 1.842 46 C HN 0.766 nan 8.230 nan 0.000 0.477 47 P HA 0.183 nan 4.420 nan 0.000 0.267 47 P C -0.007 177.271 177.300 -0.036 0.000 1.200 47 P CA 1.301 64.373 63.100 -0.045 0.000 0.772 47 P CB 0.638 32.316 31.700 -0.036 0.000 0.855 48 E N -0.432 119.752 120.200 -0.028 0.000 4.028 48 E HA -0.213 4.137 4.350 0.000 0.000 0.343 48 E C -0.262 176.325 176.600 -0.021 0.000 0.700 48 E CA 1.609 57.997 56.400 -0.021 0.000 1.288 48 E CB -1.672 28.018 29.700 -0.017 0.000 1.677 48 E HN 0.584 nan 8.360 nan 0.000 0.424 49 C N -3.140 116.140 119.300 -0.032 0.000 3.242 49 C HA 0.954 5.414 4.460 0.000 0.000 0.121 49 C C 1.703 176.668 174.990 -0.041 0.000 2.619 49 C CA 0.257 59.255 59.018 -0.033 0.000 0.936 49 C CB 0.569 28.284 27.740 -0.043 0.000 1.552 49 C HN 0.859 nan 8.230 nan 0.000 0.649 50 G N -1.038 107.724 108.800 -0.064 0.000 2.253 50 G HA2 0.171 4.131 3.960 0.000 0.000 0.190 50 G HA3 0.171 4.131 3.960 0.000 0.000 0.190 50 G C -0.963 173.913 174.900 -0.041 0.000 1.274 50 G CA 0.319 45.385 45.100 -0.057 0.000 1.275 50 G HN 0.736 nan 8.290 nan 0.000 0.518 51 Y N -1.976 118.118 120.300 -0.342 0.000 2.395 51 Y HA 0.420 4.970 4.550 0.000 0.000 0.356 51 Y C -1.703 173.811 175.900 -0.643 0.000 1.522 51 Y CA -0.508 57.178 58.100 -0.691 0.000 1.076 51 Y CB 0.822 39.053 38.460 -0.381 0.000 4.244 51 Y HN 1.325 nan 8.280 nan 0.000 0.214 52 Y N -0.092 120.177 120.300 -0.052 0.000 2.234 52 Y HA 0.667 5.217 4.550 0.000 0.000 0.317 52 Y C -0.270 175.556 175.900 -0.122 0.000 1.220 52 Y CA -1.287 56.754 58.100 -0.098 0.000 1.311 52 Y CB 0.249 38.621 38.460 -0.146 0.000 1.266 52 Y HN 1.215 nan 8.280 nan 0.000 0.396 53 A N 0.000 122.908 122.820 0.147 0.000 2.254 53 A HA 0.000 4.320 4.320 0.000 0.000 0.244 53 A CA 0.000 52.101 52.037 0.107 0.000 0.836 53 A CB 0.000 19.037 19.000 0.062 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486