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 3he5_1_E DATA FIRST_RESID 0 DATA SEQUENCE SNLVAQLENE VASLENENET LKKKNLHKKD LIAYLEKEIA NLRKKIE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.600 174.600 0.000 0.000 1.055 0 S CA 0.000 58.200 58.200 0.000 0.000 1.107 0 S CB 0.000 63.200 63.200 0.000 0.000 0.593 1 N N 1.586 120.286 118.700 0.000 0.000 2.137 1 N HA -0.054 4.687 4.740 0.001 0.000 0.190 1 N C 0.697 176.207 175.510 0.000 0.000 1.017 1 N CA 1.206 54.256 53.050 0.000 0.000 0.859 1 N CB -0.239 38.248 38.487 0.000 0.000 1.002 1 N HN 0.657 nan 8.380 nan 0.000 0.428 2 L N 0.591 121.814 121.223 0.000 0.000 2.783 2 L HA 0.273 4.613 4.340 0.001 0.000 0.235 2 L C 0.078 176.948 176.870 0.000 0.000 1.260 2 L CA 0.004 54.844 54.840 0.000 0.000 1.184 2 L CB 0.569 42.628 42.059 0.000 0.000 1.472 2 L HN -0.195 nan 8.230 nan 0.000 0.426 3 V N 0.173 120.088 119.914 0.000 0.000 3.163 3 V HA 0.151 4.271 4.120 0.001 0.000 0.217 3 V C 1.847 177.941 176.094 0.000 0.000 1.540 3 V CA 0.668 62.968 62.300 0.000 0.000 1.205 3 V CB 0.026 31.849 31.823 0.000 0.000 1.110 3 V HN 0.428 nan 8.190 nan 0.000 0.482 4 A N 0.237 123.057 122.820 0.000 0.000 1.917 4 A HA -0.317 4.004 4.320 0.001 0.000 0.219 4 A C 1.971 179.555 177.584 0.000 0.000 1.182 4 A CA 2.803 54.840 52.037 0.000 0.000 0.633 4 A CB -0.397 18.603 19.000 0.000 0.000 0.819 4 A HN 0.542 nan 8.150 nan 0.000 0.448 5 Q N -0.169 119.631 119.800 0.000 0.000 2.083 5 Q HA 0.014 4.355 4.340 0.001 0.000 0.198 5 Q C 1.872 177.872 176.000 0.001 0.000 0.969 5 Q CA 1.383 57.186 55.803 0.000 0.000 0.838 5 Q CB -0.440 28.298 28.738 0.000 0.000 0.900 5 Q HN 0.648 nan 8.270 nan 0.000 0.436 6 L N 0.154 121.377 121.223 0.001 0.000 2.079 6 L HA -0.194 4.147 4.340 0.001 0.000 0.210 6 L C 2.170 179.040 176.870 0.001 0.000 1.081 6 L CA 1.696 56.536 54.840 0.001 0.000 0.752 6 L CB -0.429 41.630 42.059 0.001 0.000 0.896 6 L HN 0.360 nan 8.230 nan 0.000 0.433 7 E N -0.206 119.994 120.200 0.001 0.000 2.158 7 E HA -0.137 4.214 4.350 0.001 0.000 0.191 7 E C 1.829 178.430 176.600 0.001 0.000 0.982 7 E CA 0.729 57.129 56.400 0.001 0.000 0.823 7 E CB -0.041 29.659 29.700 0.001 0.000 0.766 7 E HN 0.557 nan 8.360 nan 0.000 0.468 8 N N 0.693 119.393 118.700 0.001 0.000 2.244 8 N HA -0.166 4.575 4.740 0.001 0.000 0.183 8 N C 1.849 177.359 175.510 0.001 0.000 1.016 8 N CA 0.577 53.627 53.050 0.001 0.000 0.866 8 N CB 0.089 38.576 38.487 0.000 0.000 0.980 8 N HN 0.190 nan 8.380 nan 0.000 0.430 9 E N 0.941 121.141 120.200 0.001 0.000 2.076 9 E HA -0.086 4.265 4.350 0.001 0.000 0.190 9 E C 1.964 178.565 176.600 0.001 0.000 0.979 9 E CA 0.494 56.895 56.400 0.001 0.000 0.807 9 E CB 0.245 29.946 29.700 0.001 0.000 0.761 9 E HN 0.011 nan 8.360 nan 0.000 0.454 10 V N 1.603 121.518 119.914 0.001 0.000 2.255 10 V HA -0.331 3.790 4.120 0.001 0.000 0.247 10 V C 2.507 178.602 176.094 0.001 0.000 1.051 10 V CA 1.992 64.293 62.300 0.001 0.000 1.018 10 V CB -0.907 30.917 31.823 0.001 0.000 0.641 10 V HN 0.465 nan 8.190 nan 0.000 0.445 11 A N -0.775 122.045 122.820 0.001 0.000 1.884 11 A HA -0.317 4.004 4.320 0.001 0.000 0.219 11 A C 2.569 180.153 177.584 0.001 0.000 1.197 11 A CA 2.750 54.788 52.037 0.001 0.000 0.637 11 A CB -1.014 17.987 19.000 0.001 0.000 0.827 11 A HN 0.509 nan 8.150 nan 0.000 0.450 12 S N -0.648 115.053 115.700 0.001 0.000 2.348 12 S HA -0.083 4.387 4.470 0.001 0.000 0.221 12 S C 1.940 176.541 174.600 0.001 0.000 1.033 12 S CA 1.433 59.634 58.200 0.001 0.000 1.010 12 S CB -0.514 62.687 63.200 0.001 0.000 0.891 12 S HN 0.472 nan 8.310 nan 0.000 0.442 13 L N 1.437 122.661 121.223 0.002 0.000 2.127 13 L HA -0.102 4.239 4.340 0.001 0.000 0.211 13 L C 2.780 179.652 176.870 0.002 0.000 1.089 13 L CA 1.085 55.926 54.840 0.002 0.000 0.757 13 L CB -0.606 41.454 42.059 0.002 0.000 0.899 13 L HN 0.325 nan 8.230 nan 0.000 0.434 14 E N 0.207 120.409 120.200 0.002 0.000 2.012 14 E HA -0.282 4.069 4.350 0.001 0.000 0.197 14 E C 1.822 178.423 176.600 0.002 0.000 1.007 14 E CA 1.658 58.059 56.400 0.002 0.000 0.816 14 E CB -0.736 28.965 29.700 0.002 0.000 0.762 14 E HN 0.565 nan 8.360 nan 0.000 0.451 15 N N 0.977 119.678 118.700 0.002 0.000 2.120 15 N HA -0.222 4.519 4.740 0.001 0.000 0.188 15 N C 1.937 177.448 175.510 0.002 0.000 1.024 15 N CA 1.397 54.447 53.050 0.002 0.000 0.852 15 N CB 0.017 38.504 38.487 0.001 0.000 1.003 15 N HN 0.225 nan 8.380 nan 0.000 0.424 16 E N 0.368 120.569 120.200 0.002 0.000 2.058 16 E HA -0.198 4.153 4.350 0.001 0.000 0.194 16 E C 1.480 178.083 176.600 0.004 0.000 0.997 16 E CA 1.420 57.821 56.400 0.003 0.000 0.801 16 E CB 0.002 29.704 29.700 0.003 0.000 0.746 16 E HN 0.369 nan 8.360 nan 0.000 0.450 17 N N 0.380 119.082 118.700 0.004 0.000 2.171 17 N HA -0.150 4.591 4.740 0.001 0.000 0.184 17 N C 1.677 177.190 175.510 0.006 0.000 1.021 17 N CA 1.374 54.428 53.050 0.005 0.000 0.854 17 N CB -0.345 38.145 38.487 0.005 0.000 0.994 17 N HN 0.236 nan 8.380 nan 0.000 0.426 18 E N 0.367 120.570 120.200 0.005 0.000 2.110 18 E HA -0.076 4.275 4.350 0.001 0.000 0.193 18 E C 1.488 178.092 176.600 0.007 0.000 0.988 18 E CA 1.375 57.778 56.400 0.006 0.000 0.804 18 E CB -0.362 29.341 29.700 0.005 0.000 0.745 18 E HN 0.221 nan 8.360 nan 0.000 0.458 19 T N 0.909 115.466 114.554 0.005 0.000 2.643 19 T HA -0.161 4.189 4.350 0.001 0.000 0.264 19 T C 1.645 176.350 174.700 0.009 0.000 1.045 19 T CA 1.366 63.468 62.100 0.004 0.000 1.155 19 T CB -0.522 68.347 68.868 0.002 0.000 0.863 19 T HN 0.157 nan 8.240 nan 0.000 0.420 20 L N 1.288 122.517 121.223 0.010 0.000 2.127 20 L HA 0.006 4.347 4.340 0.001 0.000 0.211 20 L C 2.247 179.128 176.870 0.018 0.000 1.089 20 L CA 1.761 56.609 54.840 0.014 0.000 0.757 20 L CB -0.498 41.568 42.059 0.011 0.000 0.899 20 L HN 0.105 nan 8.230 nan 0.000 0.434 21 K N -0.863 119.547 120.400 0.016 0.000 2.155 21 K HA -0.131 4.190 4.320 0.001 0.000 0.203 21 K C 1.992 178.608 176.600 0.026 0.000 1.052 21 K CA 0.924 57.222 56.287 0.018 0.000 0.948 21 K CB 0.112 32.620 32.500 0.013 0.000 0.728 21 K HN 0.344 nan 8.250 nan 0.000 0.448 22 K N 0.278 120.693 120.400 0.025 0.000 2.167 22 K HA -0.066 4.254 4.320 0.001 0.000 0.203 22 K C 1.930 178.561 176.600 0.052 0.000 1.052 22 K CA 0.942 57.248 56.287 0.032 0.000 0.956 22 K CB 0.147 32.656 32.500 0.016 0.000 0.735 22 K HN 0.056 nan 8.250 nan 0.000 0.451 23 K N 0.613 121.040 120.400 0.044 0.000 2.103 23 K HA -0.047 4.273 4.320 0.001 0.000 0.204 23 K C 1.799 178.452 176.600 0.089 0.000 1.052 23 K CA 1.002 57.328 56.287 0.065 0.000 0.945 23 K CB -0.007 32.516 32.500 0.039 0.000 0.722 23 K HN 0.019 nan 8.250 nan 0.000 0.443 24 N N 1.234 119.968 118.700 0.057 0.000 2.084 24 N HA -0.109 4.632 4.740 0.001 0.000 0.190 24 N C 1.739 177.279 175.510 0.049 0.000 1.030 24 N CA 1.073 54.149 53.050 0.045 0.000 0.849 24 N CB -0.306 38.197 38.487 0.026 0.000 1.012 24 N HN 0.060 nan 8.380 nan 0.000 0.423 25 L N -0.275 120.981 121.223 0.056 0.000 2.187 25 L HA -0.200 4.141 4.340 0.001 0.000 0.213 25 L C 2.190 179.108 176.870 0.080 0.000 1.100 25 L CA 1.152 56.024 54.840 0.052 0.000 0.765 25 L CB -0.403 41.687 42.059 0.051 0.000 0.904 25 L HN 0.301 nan 8.230 nan 0.000 0.437 26 H N 0.218 119.299 119.070 0.018 0.000 2.403 26 H HA -0.076 4.480 4.556 0.001 0.000 0.298 26 H C 2.194 177.541 175.328 0.031 0.000 1.059 26 H CA 1.371 57.437 56.048 0.030 0.000 1.363 26 H CB 0.240 30.019 29.762 0.029 0.000 1.410 26 H HN 0.096 nan 8.280 nan 0.000 0.528 27 K N 0.400 120.799 120.400 -0.002 0.000 2.097 27 K HA -0.133 4.188 4.320 0.001 0.000 0.206 27 K C 2.042 178.593 176.600 -0.082 0.000 1.049 27 K CA 1.469 57.724 56.287 -0.053 0.000 0.933 27 K CB 0.071 32.574 32.500 0.005 0.000 0.717 27 K HN 0.344 nan 8.250 nan 0.000 0.442 28 K N 0.770 121.134 120.400 -0.059 0.000 2.057 28 K HA -0.155 4.166 4.320 0.001 0.000 0.207 28 K C 1.707 178.238 176.600 -0.115 0.000 1.049 28 K CA 1.467 57.712 56.287 -0.069 0.000 0.931 28 K CB -0.110 32.363 32.500 -0.044 0.000 0.714 28 K HN 0.114 nan 8.250 nan 0.000 0.440 29 D N 1.274 121.598 120.400 -0.128 0.000 2.116 29 D HA -0.159 4.481 4.640 0.001 0.000 0.193 29 D C 2.008 178.234 176.300 -0.123 0.000 0.998 29 D CA 1.097 55.012 54.000 -0.142 0.000 0.836 29 D CB -0.222 40.537 40.800 -0.068 0.000 0.951 29 D HN 0.123 nan 8.370 nan 0.000 0.449 30 L N 0.464 121.582 121.223 -0.174 0.000 2.012 30 L HA -0.165 4.176 4.340 0.001 0.000 0.210 30 L C 2.631 179.480 176.870 -0.035 0.000 1.073 30 L CA 0.768 55.562 54.840 -0.077 0.000 0.748 30 L CB -0.365 41.617 42.059 -0.128 0.000 0.891 30 L HN 0.030 nan 8.230 nan 0.000 0.431 31 I N -0.102 120.425 120.570 -0.071 0.000 2.208 31 I HA -0.320 3.850 4.170 0.001 0.000 0.245 31 I C 2.800 178.863 176.117 -0.090 0.000 1.097 31 I CA 1.210 62.474 61.300 -0.061 0.000 1.363 31 I CB -0.451 37.514 38.000 -0.059 0.000 1.051 31 I HN 0.229 nan 8.210 nan 0.000 0.413 32 A N 0.231 122.947 122.820 -0.173 0.000 1.902 32 A HA -0.234 4.087 4.320 0.001 0.000 0.217 32 A C 2.062 179.472 177.584 -0.291 0.000 1.181 32 A CA 1.703 53.569 52.037 -0.286 0.000 0.623 32 A CB -0.919 17.804 19.000 -0.462 0.000 0.818 32 A HN 0.435 nan 8.150 nan 0.000 0.443 33 Y N -0.409 119.867 120.300 -0.040 0.000 2.475 33 Y HA 0.123 4.674 4.550 0.001 0.000 0.289 33 Y C 2.051 177.936 175.900 -0.025 0.000 1.121 33 Y CA 0.436 58.518 58.100 -0.030 0.000 1.257 33 Y CB -0.413 38.028 38.460 -0.032 0.000 1.026 33 Y HN 0.161 nan 8.280 nan 0.000 0.555 34 L N -0.170 121.105 121.223 0.087 0.000 2.046 34 L HA -0.210 4.131 4.340 0.001 0.000 0.208 34 L C 2.120 179.003 176.870 0.022 0.000 1.077 34 L CA 1.517 56.383 54.840 0.043 0.000 0.747 34 L CB -0.352 41.718 42.059 0.017 0.000 0.896 34 L HN 0.260 nan 8.230 nan 0.000 0.432 35 E N -0.319 119.879 120.200 -0.004 0.000 2.150 35 E HA -0.228 4.123 4.350 0.001 0.000 0.193 35 E C 2.084 178.685 176.600 0.001 0.000 0.985 35 E CA 0.691 57.083 56.400 -0.014 0.000 0.814 35 E CB 0.044 29.720 29.700 -0.040 0.000 0.752 35 E HN 0.328 nan 8.360 nan 0.000 0.466 36 K N 1.287 121.698 120.400 0.019 0.000 2.001 36 K HA -0.178 4.143 4.320 0.001 0.000 0.208 36 K C 1.917 178.544 176.600 0.044 0.000 1.048 36 K CA 1.223 57.536 56.287 0.044 0.000 0.932 36 K CB 0.062 32.626 32.500 0.108 0.000 0.715 36 K HN 0.091 nan 8.250 nan 0.000 0.437 37 E N 0.495 120.728 120.200 0.054 0.000 2.097 37 E HA -0.213 4.138 4.350 0.001 0.000 0.196 37 E C 2.106 178.720 176.600 0.023 0.000 1.000 37 E CA 1.351 57.773 56.400 0.038 0.000 0.804 37 E CB -0.166 29.557 29.700 0.039 0.000 0.740 37 E HN 0.353 nan 8.360 nan 0.000 0.454 38 I N 1.012 121.593 120.570 0.018 0.000 2.252 38 I HA -0.246 3.925 4.170 0.001 0.000 0.245 38 I C 2.525 178.647 176.117 0.008 0.000 1.102 38 I CA 0.885 62.191 61.300 0.010 0.000 1.385 38 I CB -0.232 37.771 38.000 0.006 0.000 1.064 38 I HN 0.067 nan 8.210 nan 0.000 0.414 39 A N 0.437 123.263 122.820 0.009 0.000 1.972 39 A HA -0.249 4.072 4.320 0.001 0.000 0.219 39 A C 2.156 179.746 177.584 0.009 0.000 1.169 39 A CA 1.943 53.984 52.037 0.007 0.000 0.635 39 A CB -0.900 18.104 19.000 0.007 0.000 0.810 39 A HN 0.557 nan 8.150 nan 0.000 0.446 40 N N -0.019 118.689 118.700 0.013 0.000 2.080 40 N HA -0.104 4.637 4.740 0.001 0.000 0.189 40 N C 1.787 177.303 175.510 0.009 0.000 1.036 40 N CA 1.468 54.526 53.050 0.013 0.000 0.846 40 N CB -0.161 38.336 38.487 0.017 0.000 1.015 40 N HN 0.467 nan 8.380 nan 0.000 0.423 41 L N 1.029 122.258 121.223 0.009 0.000 2.017 41 L HA -0.091 4.250 4.340 0.001 0.000 0.208 41 L C 2.721 179.594 176.870 0.005 0.000 1.073 41 L CA 0.876 55.720 54.840 0.007 0.000 0.745 41 L CB -0.427 41.636 42.059 0.007 0.000 0.894 41 L HN 0.111 nan 8.230 nan 0.000 0.432 42 R N 0.393 120.896 120.500 0.005 0.000 2.127 42 R HA -0.190 4.151 4.340 0.001 0.000 0.238 42 R C 2.198 178.500 176.300 0.003 0.000 1.134 42 R CA 1.245 57.347 56.100 0.003 0.000 0.975 42 R CB -0.462 29.840 30.300 0.003 0.000 0.865 42 R HN 0.381 nan 8.270 nan 0.000 0.447 43 K N 1.070 121.472 120.400 0.004 0.000 2.097 43 K HA -0.073 4.248 4.320 0.001 0.000 0.205 43 K C 1.638 178.240 176.600 0.003 0.000 1.050 43 K CA 1.129 57.419 56.287 0.004 0.000 0.938 43 K CB 0.124 32.627 32.500 0.005 0.000 0.718 43 K HN 0.035 nan 8.250 nan 0.000 0.442 44 K N 0.432 120.834 120.400 0.004 0.000 2.555 44 K HA -0.034 4.287 4.320 0.001 0.000 0.193 44 K C 1.120 177.722 176.600 0.003 0.000 1.032 44 K CA 0.833 57.122 56.287 0.003 0.000 1.004 44 K CB 0.129 32.631 32.500 0.004 0.000 0.804 44 K HN 0.385 nan 8.250 nan 0.000 0.496 45 I N -3.652 116.919 120.570 0.002 0.000 4.453 45 I HA 0.208 4.379 4.170 0.001 0.000 0.342 45 I C 0.263 176.381 176.117 0.002 0.000 1.341 45 I CA -0.627 60.674 61.300 0.002 0.000 1.217 45 I CB 0.101 38.102 38.000 0.002 0.000 1.545 45 I HN -0.092 nan 8.210 nan 0.000 0.557 46 E N 0.000 120.201 120.200 0.002 0.000 0.000 46 E HA 0.000 4.351 4.350 0.001 0.000 0.000 46 E CA 0.000 56.401 56.400 0.001 0.000 0.000 46 E CB 0.000 29.701 29.700 0.001 0.000 0.000 46 E HN 0.000 nan 8.360 nan 0.000 0.000