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 2bsk_1_F DATA FIRST_RESID 10 DATA SEQUENCE AAELEVEXXA DXYNRXTSAc HRKcVPPHYK EAELSKGESV cLDRcVSKYL DATA SEQUENCE DIHERXGKKL TELS 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.590 177.584 0.010 0.000 1.274 10 A CA 0.000 52.042 52.037 0.009 0.000 0.836 10 A CB 0.000 19.005 19.000 0.009 0.000 0.831 11 A N 0.354 123.179 122.820 0.008 0.000 1.908 11 A HA 0.119 4.439 4.320 0.000 0.000 0.218 11 A C 2.067 179.655 177.584 0.007 0.000 1.181 11 A CA 3.080 55.122 52.037 0.008 0.000 0.627 11 A CB -1.162 17.841 19.000 0.005 0.000 0.818 11 A HN 1.419 nan 8.150 nan 0.000 0.445 12 E N -0.840 119.363 120.200 0.005 0.000 2.130 12 E HA 0.004 4.354 4.350 0.000 0.000 0.196 12 E C 2.203 178.806 176.600 0.006 0.000 0.998 12 E CA 2.640 59.042 56.400 0.003 0.000 0.806 12 E CB -1.608 28.093 29.700 0.003 0.000 0.738 12 E HN 1.249 nan 8.360 nan 0.000 0.459 13 L N 0.176 121.405 121.223 0.009 0.000 2.004 13 L HA 0.328 4.668 4.340 0.000 0.000 0.205 13 L C 2.990 179.871 176.870 0.018 0.000 1.089 13 L CA 3.118 57.966 54.840 0.013 0.000 0.756 13 L CB -1.964 40.103 42.059 0.015 0.000 0.900 13 L HN 0.698 nan 8.230 nan 0.000 0.440 14 E N -0.522 119.690 120.200 0.020 0.000 2.276 14 E HA -0.299 4.051 4.350 0.000 0.000 0.226 14 E C 2.259 178.875 176.600 0.026 0.000 1.090 14 E CA 2.859 59.275 56.400 0.026 0.000 0.930 14 E CB -1.683 28.031 29.700 0.024 0.000 0.791 14 E HN 0.677 nan 8.360 nan 0.000 0.467 15 V N 1.902 121.826 119.914 0.016 0.000 2.255 15 V HA -0.093 4.027 4.120 0.000 0.000 0.243 15 V C 1.784 177.882 176.094 0.007 0.000 1.038 15 V CA 1.459 63.764 62.300 0.008 0.000 1.008 15 V CB -0.562 31.260 31.823 -0.001 0.000 0.645 15 V HN 0.900 nan 8.190 nan 0.000 0.449 23 N N 1.301 120.058 118.700 0.095 0.000 2.207 23 N HA 0.008 4.748 4.740 0.000 0.000 0.182 23 N C 0.442 175.902 175.510 -0.082 0.000 1.020 23 N CA 0.832 53.896 53.050 0.022 0.000 0.858 23 N CB -0.067 38.461 38.487 0.068 0.000 0.991 23 N HN 0.249 nan 8.380 nan 0.000 0.427 27 S N 1.771 117.410 115.700 -0.102 0.000 2.380 27 S HA -0.140 4.330 4.470 0.000 0.000 0.229 27 S C 2.093 176.712 174.600 0.031 0.000 1.043 27 S CA 2.212 60.404 58.200 -0.012 0.000 1.038 27 S CB -0.597 62.596 63.200 -0.012 0.000 0.872 27 S HN 0.638 nan 8.310 nan 0.000 0.456 28 A N 0.896 123.701 122.820 -0.025 0.000 1.823 28 A HA -0.125 4.195 4.320 0.000 0.000 0.214 28 A C 2.506 180.095 177.584 0.009 0.000 1.227 28 A CA 1.589 53.638 52.037 0.020 0.000 0.616 28 A CB -1.628 17.406 19.000 0.058 0.000 0.874 28 A HN 0.730 nan 8.150 nan 0.000 0.455 29 c N -1.056 117.518 118.600 -0.045 0.000 2.393 29 c HA -0.144 4.426 4.570 0.000 0.000 0.292 29 c C 2.544 176.623 174.090 -0.018 0.000 1.347 29 c CA 1.474 57.782 56.329 -0.036 0.000 1.810 29 c CB -2.105 40.359 42.510 -0.077 0.000 1.899 29 c HN 0.853 nan 8.230 nan 0.000 0.532 30 H N 1.106 120.142 119.070 -0.056 0.000 2.363 30 H HA -0.009 4.547 4.556 -0.000 0.000 0.301 30 H C 2.360 177.676 175.328 -0.020 0.000 1.074 30 H CA 2.596 58.627 56.048 -0.029 0.000 1.354 30 H CB -0.099 29.652 29.762 -0.018 0.000 1.397 30 H HN 0.362 nan 8.280 nan 0.000 0.516 31 R N 1.638 122.085 120.500 -0.090 0.000 2.064 31 R HA -0.012 4.328 4.340 0.000 0.000 0.228 31 R C 2.264 178.490 176.300 -0.123 0.000 1.144 31 R CA 1.611 57.643 56.100 -0.113 0.000 0.932 31 R CB -1.101 29.198 30.300 -0.002 0.000 0.833 31 R HN 0.265 nan 8.270 nan 0.000 0.429 32 K N -0.035 120.327 120.400 -0.063 0.000 2.113 32 K HA -0.097 4.223 4.320 0.000 0.000 0.208 32 K C 2.126 178.684 176.600 -0.071 0.000 1.047 32 K CA 1.770 58.029 56.287 -0.048 0.000 0.928 32 K CB -0.660 31.834 32.500 -0.010 0.000 0.716 32 K HN 0.575 nan 8.250 nan 0.000 0.446 33 c N -0.530 118.011 118.600 -0.098 0.000 2.800 33 c HA 0.181 4.751 4.570 0.000 0.000 0.379 33 c C 0.781 174.788 174.090 -0.138 0.000 1.304 33 c CA -0.481 55.791 56.329 -0.095 0.000 1.960 33 c CB 0.558 43.032 42.510 -0.060 0.000 2.599 33 c HN -0.048 nan 8.230 nan 0.000 0.578 34 V N 4.480 124.257 119.914 -0.228 0.000 2.304 34 V HA 0.276 4.396 4.120 0.000 0.000 0.269 34 V C -2.027 173.837 176.094 -0.383 0.000 1.036 34 V CA -1.193 60.943 62.300 -0.274 0.000 0.840 34 V CB 0.281 31.954 31.823 -0.250 0.000 1.036 34 V HN 0.338 nan 8.190 nan 0.000 0.466 35 P HA 0.228 nan 4.420 nan 0.000 0.269 35 P C -2.594 174.329 177.300 -0.628 0.000 1.215 35 P CA -1.656 61.224 63.100 -0.365 0.000 0.780 35 P CB 0.480 32.059 31.700 -0.202 0.000 0.898 36 P HA 0.089 nan 4.420 nan 0.000 0.246 36 P C 0.505 177.531 177.300 -0.458 0.000 1.686 36 P CA 0.592 63.422 63.100 -0.451 0.000 0.867 36 P CB -0.390 31.203 31.700 -0.178 0.000 1.733 37 H N -1.462 117.345 119.070 -0.439 0.000 2.426 37 H HA 0.172 4.728 4.556 0.000 0.000 0.286 37 H C 0.281 175.608 175.328 -0.001 0.000 0.990 37 H CA 0.342 56.309 56.048 -0.134 0.000 1.237 37 H CB -0.267 29.422 29.762 -0.122 0.000 1.466 37 H HN 0.048 nan 8.280 nan 0.000 0.525 38 Y N 1.713 122.090 120.300 0.129 0.000 3.027 38 Y HA -0.266 4.284 4.550 -0.000 0.000 0.195 38 Y C 1.718 177.658 175.900 0.068 0.000 1.381 38 Y CA 0.754 58.900 58.100 0.077 0.000 1.015 38 Y CB -1.442 37.054 38.460 0.059 0.000 1.329 38 Y HN 0.198 nan 8.280 nan 0.000 0.462 39 K N 1.289 121.762 120.400 0.121 0.000 2.002 39 K HA -0.137 4.183 4.320 0.000 0.000 0.209 39 K C 0.328 176.973 176.600 0.076 0.000 1.048 39 K CA 1.976 58.309 56.287 0.076 0.000 0.930 39 K CB 0.204 32.716 32.500 0.020 0.000 0.714 39 K HN 0.718 nan 8.250 nan 0.000 0.438 40 E N -1.528 118.716 120.200 0.074 0.000 2.272 40 E HA 0.386 4.736 4.350 0.000 0.000 0.269 40 E C -0.371 176.279 176.600 0.083 0.000 0.877 40 E CA -0.291 56.147 56.400 0.064 0.000 0.755 40 E CB 1.756 31.479 29.700 0.039 0.000 1.192 40 E HN 0.112 nan 8.360 nan 0.000 0.422 41 A N 2.413 125.279 122.820 0.076 0.000 2.234 41 A HA -0.115 4.205 4.320 0.000 0.000 0.216 41 A C 0.547 178.172 177.584 0.068 0.000 1.167 41 A CA 1.025 53.109 52.037 0.079 0.000 0.698 41 A CB -0.350 18.681 19.000 0.052 0.000 0.779 41 A HN 0.504 nan 8.150 nan 0.000 0.475 42 E N -0.522 119.710 120.200 0.054 0.000 2.242 42 E HA 0.411 4.761 4.350 0.000 0.000 0.275 42 E C -0.540 176.084 176.600 0.040 0.000 1.002 42 E CA -0.605 55.821 56.400 0.042 0.000 0.841 42 E CB 1.013 30.730 29.700 0.029 0.000 1.109 42 E HN 0.331 nan 8.360 nan 0.000 0.394 43 L N 2.129 123.373 121.223 0.035 0.000 2.500 43 L HA 0.004 4.344 4.340 0.000 0.000 0.272 43 L C 0.990 177.869 176.870 0.016 0.000 1.149 43 L CA 0.114 54.971 54.840 0.027 0.000 0.897 43 L CB 0.292 42.366 42.059 0.025 0.000 1.178 43 L HN 0.365 nan 8.230 nan 0.000 0.473 44 S N 2.988 118.693 115.700 0.009 0.000 2.560 44 S HA 0.146 4.616 4.470 0.000 0.000 0.284 44 S C 1.442 176.042 174.600 0.000 0.000 1.327 44 S CA 0.196 58.397 58.200 0.002 0.000 1.055 44 S CB 1.292 64.489 63.200 -0.006 0.000 0.868 44 S HN 0.703 nan 8.310 nan 0.000 0.506 45 K N 4.427 124.827 120.400 0.000 0.000 2.077 45 K HA -0.139 4.181 4.320 0.000 0.000 0.213 45 K C 2.247 178.845 176.600 -0.003 0.000 1.051 45 K CA 2.529 58.816 56.287 0.000 0.000 0.929 45 K CB -2.043 30.456 32.500 -0.000 0.000 0.715 45 K HN 0.955 nan 8.250 nan 0.000 0.451 46 G N 1.313 110.109 108.800 -0.006 0.000 2.639 46 G HA2 -0.334 3.626 3.960 0.000 0.000 0.216 46 G HA3 -0.334 3.626 3.960 0.000 0.000 0.216 46 G C 1.676 176.569 174.900 -0.012 0.000 1.267 46 G CA 1.260 46.354 45.100 -0.010 0.000 0.801 46 G HN 0.765 nan 8.290 nan 0.000 0.592 47 E N 0.117 120.306 120.200 -0.017 0.000 2.236 47 E HA -0.229 4.121 4.350 0.000 0.000 0.205 47 E C 2.535 179.127 176.600 -0.014 0.000 1.028 47 E CA 1.255 57.641 56.400 -0.023 0.000 0.827 47 E CB -0.249 29.434 29.700 -0.029 0.000 0.735 47 E HN 0.400 nan 8.360 nan 0.000 0.470 48 S N 0.117 115.814 115.700 -0.005 0.000 2.371 48 S HA -0.098 4.372 4.470 0.000 0.000 0.224 48 S C 2.123 176.723 174.600 -0.000 0.000 1.029 48 S CA 0.898 59.098 58.200 0.001 0.000 0.978 48 S CB -0.030 63.173 63.200 0.005 0.000 0.833 48 S HN 0.149 nan 8.310 nan 0.000 0.466 49 V N 1.453 121.366 119.914 -0.002 0.000 2.261 49 V HA -0.192 3.928 4.120 0.000 0.000 0.246 49 V C 2.737 178.830 176.094 -0.002 0.000 1.047 49 V CA 1.760 64.060 62.300 -0.001 0.000 1.015 49 V CB -1.478 30.345 31.823 -0.001 0.000 0.642 49 V HN 0.808 nan 8.190 nan 0.000 0.446 50 c N 0.248 118.844 118.600 -0.006 0.000 2.367 50 c HA -0.237 4.333 4.570 0.000 0.000 0.276 50 c C 2.627 176.713 174.090 -0.007 0.000 1.195 50 c CA 1.745 58.069 56.329 -0.009 0.000 1.756 50 c CB -1.234 41.266 42.510 -0.018 0.000 2.046 50 c HN 0.572 nan 8.230 nan 0.000 0.453 51 L N 1.449 122.665 121.223 -0.011 0.000 2.197 51 L HA -0.148 4.192 4.340 0.000 0.000 0.215 51 L C 2.103 178.969 176.870 -0.007 0.000 1.095 51 L CA 2.237 57.069 54.840 -0.012 0.000 0.764 51 L CB -1.118 40.935 42.059 -0.010 0.000 0.897 51 L HN 0.511 nan 8.230 nan 0.000 0.436 52 D N -1.095 119.305 120.400 0.000 0.000 2.120 52 D HA -0.132 4.508 4.640 0.000 0.000 0.202 52 D C 2.192 178.499 176.300 0.011 0.000 0.972 52 D CA 1.051 55.055 54.000 0.005 0.000 0.837 52 D CB 0.009 40.814 40.800 0.008 0.000 0.989 52 D HN 0.389 nan 8.370 nan 0.000 0.469 53 R N 0.416 120.923 120.500 0.012 0.000 2.075 53 R HA -0.050 4.290 4.340 0.000 0.000 0.232 53 R C 2.588 178.906 176.300 0.031 0.000 1.126 53 R CA 0.787 56.898 56.100 0.019 0.000 0.963 53 R CB -0.709 29.599 30.300 0.014 0.000 0.858 53 R HN 0.193 nan 8.270 nan 0.000 0.435 54 c N 0.609 119.224 118.600 0.026 0.000 2.413 54 c HA -0.086 4.484 4.570 0.000 0.000 0.276 54 c C 2.573 176.704 174.090 0.068 0.000 1.248 54 c CA 0.734 57.089 56.329 0.044 0.000 1.742 54 c CB -0.715 41.806 42.510 0.019 0.000 2.017 54 c HN 0.288 nan 8.230 nan 0.000 0.481 55 V N 0.379 120.308 119.914 0.024 0.000 2.261 55 V HA -0.168 3.952 4.120 0.000 0.000 0.246 55 V C 2.769 178.911 176.094 0.080 0.000 1.047 55 V CA 2.415 64.722 62.300 0.011 0.000 1.015 55 V CB -1.259 30.549 31.823 -0.024 0.000 0.642 55 V HN 0.702 nan 8.190 nan 0.000 0.446 56 S N -0.503 115.233 115.700 0.059 0.000 2.359 56 S HA -0.334 4.136 4.470 0.000 0.000 0.223 56 S C 2.169 176.817 174.600 0.079 0.000 1.039 56 S CA 2.419 60.657 58.200 0.062 0.000 1.042 56 S CB -0.350 62.874 63.200 0.041 0.000 0.915 56 S HN 0.557 nan 8.310 nan 0.000 0.439 57 K N -1.034 119.411 120.400 0.074 0.000 2.063 57 K HA -0.164 4.156 4.320 0.000 0.000 0.208 57 K C 2.065 178.711 176.600 0.077 0.000 1.048 57 K CA 1.757 58.080 56.287 0.060 0.000 0.928 57 K CB -0.422 32.107 32.500 0.048 0.000 0.713 57 K HN 0.590 nan 8.250 nan 0.000 0.442 58 Y N 1.229 121.534 120.300 0.008 0.000 2.070 58 Y HA -0.262 4.288 4.550 0.000 0.000 0.280 58 Y C 1.857 177.786 175.900 0.048 0.000 1.148 58 Y CA 1.763 59.873 58.100 0.016 0.000 1.125 58 Y CB -0.190 38.263 38.460 -0.011 0.000 0.975 58 Y HN -0.011 nan 8.280 nan 0.000 0.492 59 L N 0.008 121.412 121.223 0.302 0.000 2.129 59 L HA -0.292 4.048 4.340 0.000 0.000 0.212 59 L C 2.116 179.081 176.870 0.159 0.000 1.087 59 L CA 1.504 56.483 54.840 0.232 0.000 0.757 59 L CB -0.644 41.505 42.059 0.151 0.000 0.896 59 L HN 0.324 nan 8.230 nan 0.000 0.434 60 D N 0.399 120.852 120.400 0.088 0.000 2.081 60 D HA -0.172 4.468 4.640 0.000 0.000 0.194 60 D C 2.262 178.567 176.300 0.008 0.000 0.986 60 D CA 1.429 55.455 54.000 0.043 0.000 0.837 60 D CB -0.240 40.574 40.800 0.022 0.000 0.985 60 D HN 0.290 nan 8.370 nan 0.000 0.448 61 I N 0.634 121.179 120.570 -0.043 0.000 2.479 61 I HA -0.315 3.855 4.170 0.000 0.000 0.258 61 I C 2.281 178.334 176.117 -0.106 0.000 1.165 61 I CA 1.068 62.308 61.300 -0.099 0.000 1.422 61 I CB -0.262 37.636 38.000 -0.170 0.000 1.087 61 I HN 0.112 nan 8.210 nan 0.000 0.441 62 H N 0.543 119.538 119.070 -0.126 0.000 2.343 62 H HA -0.146 4.410 4.556 0.000 0.000 0.303 62 H C 2.117 177.432 175.328 -0.022 0.000 1.068 62 H CA 1.636 57.641 56.048 -0.072 0.000 1.359 62 H CB 0.197 29.964 29.762 0.008 0.000 1.402 62 H HN 0.120 nan 8.280 nan 0.000 0.515 63 E N 0.296 120.500 120.200 0.006 0.000 2.150 63 E HA -0.017 4.333 4.350 0.000 0.000 0.193 63 E C 0.758 177.309 176.600 -0.080 0.000 0.985 63 E CA 0.410 56.797 56.400 -0.022 0.000 0.814 63 E CB 0.127 29.860 29.700 0.056 0.000 0.752 63 E HN 0.294 nan 8.360 nan 0.000 0.466 67 K N 1.157 121.512 120.400 -0.074 0.000 1.971 67 K HA 0.006 4.326 4.320 0.000 0.000 0.221 67 K C 2.726 179.300 176.600 -0.042 0.000 1.050 67 K CA 2.384 58.643 56.287 -0.046 0.000 0.967 67 K CB -0.472 32.007 32.500 -0.036 0.000 0.733 67 K HN 0.324 nan 8.250 nan 0.000 0.445 68 K N 1.259 121.632 120.400 -0.045 0.000 2.318 68 K HA -0.200 4.120 4.320 0.000 0.000 0.204 68 K C 1.962 178.540 176.600 -0.037 0.000 1.044 68 K CA 2.080 58.344 56.287 -0.038 0.000 0.932 68 K CB -0.877 31.599 32.500 -0.041 0.000 0.734 68 K HN 0.166 nan 8.250 nan 0.000 0.473 69 L N -0.308 120.888 121.223 -0.045 0.000 2.130 69 L HA 0.077 4.417 4.340 0.000 0.000 0.200 69 L C 2.626 179.478 176.870 -0.030 0.000 1.075 69 L CA 2.152 56.969 54.840 -0.039 0.000 0.768 69 L CB -0.334 41.695 42.059 -0.051 0.000 0.933 69 L HN 0.373 nan 8.230 nan 0.000 0.451 70 T N -0.745 113.790 114.554 -0.031 0.000 2.759 70 T HA -0.243 4.107 4.350 0.000 0.000 0.269 70 T C 1.637 176.327 174.700 -0.016 0.000 1.042 70 T CA 1.687 63.775 62.100 -0.021 0.000 1.140 70 T CB -0.174 68.682 68.868 -0.020 0.000 0.864 70 T HN 0.299 nan 8.240 nan 0.000 0.455 71 E N 0.157 120.345 120.200 -0.019 0.000 2.472 71 E HA -0.002 4.348 4.350 0.000 0.000 0.200 71 E C 1.582 178.174 176.600 -0.014 0.000 1.046 71 E CA 0.294 56.685 56.400 -0.015 0.000 0.871 71 E CB -0.203 29.487 29.700 -0.017 0.000 0.806 71 E HN 0.286 nan 8.360 nan 0.000 0.533 72 L N -0.838 120.375 121.223 -0.015 0.000 2.567 72 L HA 0.305 4.646 4.340 0.000 0.000 0.225 72 L C 0.720 177.584 176.870 -0.010 0.000 1.119 72 L CA 0.671 55.503 54.840 -0.013 0.000 0.871 72 L CB -0.039 42.011 42.059 -0.015 0.000 1.036 72 L HN 0.117 nan 8.230 nan 0.000 0.459 73 S N 0.000 115.694 115.700 -0.009 0.000 2.498 73 S HA 0.000 4.470 4.470 0.000 0.000 0.327 73 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 73 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517