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 2yu9_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.583 177.584 -0.002 0.000 1.274 25 A CA 0.000 52.037 52.037 0.000 0.000 0.836 25 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 26 T N 2.863 117.416 114.554 -0.002 0.000 2.799 26 T HA 0.522 4.877 4.350 0.008 0.000 0.296 26 T C -0.233 174.464 174.700 -0.006 0.000 0.947 26 T CA 0.566 62.663 62.100 -0.005 0.000 1.141 26 T CB -0.229 68.638 68.868 -0.002 0.000 0.891 26 T HN 0.329 nan 8.240 nan 0.000 0.533 27 L N 3.933 125.145 121.223 -0.019 0.000 2.309 27 L HA 0.534 4.879 4.340 0.008 0.000 0.282 27 L C 1.169 178.004 176.870 -0.058 0.000 1.036 27 L CA -0.819 54.004 54.840 -0.028 0.000 0.806 27 L CB 1.197 43.234 42.059 -0.035 0.000 1.220 27 L HN 0.438 nan 8.230 nan 0.000 0.429 28 K N 1.757 122.127 120.400 -0.050 0.000 2.313 28 K HA 0.306 4.631 4.320 0.008 0.000 0.215 28 K C -0.564 175.830 176.600 -0.343 0.000 1.109 28 K CA 0.623 56.835 56.287 -0.124 0.000 0.895 28 K CB 0.606 33.145 32.500 0.065 0.000 1.234 28 K HN 0.365 nan 8.250 nan 0.000 0.463 29 Y N -0.091 120.214 120.300 0.008 0.000 2.562 29 Y HA 0.428 4.980 4.550 0.003 0.000 0.345 29 Y C -0.152 175.754 175.900 0.010 0.000 1.045 29 Y CA -1.007 57.099 58.100 0.010 0.000 1.028 29 Y CB 1.635 40.101 38.460 0.010 0.000 1.297 29 Y HN -0.116 nan 8.280 nan 0.000 0.463 30 I N 1.372 122.047 120.570 0.175 0.000 2.863 30 I HA 0.557 4.732 4.170 0.008 0.000 0.311 30 I C -0.421 175.762 176.117 0.110 0.000 1.026 30 I CA -1.017 60.347 61.300 0.107 0.000 1.077 30 I CB 1.573 39.611 38.000 0.063 0.000 1.262 30 I HN 0.642 nan 8.210 nan 0.000 0.461 31 C N 2.338 121.681 119.300 0.072 0.000 2.358 31 C HA 0.743 5.208 4.460 0.008 0.000 0.342 31 C C 1.650 176.668 174.990 0.048 0.000 1.234 31 C CA -0.136 58.919 59.018 0.061 0.000 1.969 31 C CB 0.809 28.579 27.740 0.050 0.000 2.346 31 C HN 0.989 nan 8.230 nan 0.000 0.525 32 A N 2.307 125.159 122.820 0.054 0.000 1.933 32 A HA -0.088 4.236 4.320 0.008 0.000 0.218 32 A C 2.223 179.814 177.584 0.011 0.000 1.175 32 A CA 2.043 54.106 52.037 0.043 0.000 0.628 32 A CB -0.548 18.488 19.000 0.060 0.000 0.814 32 A HN 1.006 nan 8.150 nan 0.000 0.444 33 E N -0.867 119.321 120.200 -0.020 0.000 2.057 33 E HA -0.099 4.256 4.350 0.008 0.000 0.191 33 E C 2.138 178.703 176.600 -0.058 0.000 0.959 33 E CA 0.890 57.244 56.400 -0.076 0.000 0.828 33 E CB -0.012 29.558 29.700 -0.217 0.000 0.800 33 E HN 0.708 nan 8.360 nan 0.000 0.460 34 C N 0.609 119.878 119.300 -0.053 0.000 2.449 34 C HA 0.156 4.621 4.460 0.008 0.000 0.283 34 C C 1.278 176.261 174.990 -0.012 0.000 1.453 34 C CA 0.352 59.350 59.018 -0.033 0.000 1.779 34 C CB -0.978 26.746 27.740 -0.025 0.000 1.779 34 C HN 0.351 nan 8.230 nan 0.000 0.546 35 S N 0.919 116.618 115.700 -0.002 0.000 3.581 35 S HA -0.176 4.299 4.470 0.008 0.000 0.354 35 S C 0.232 174.840 174.600 0.012 0.000 1.059 35 S CA 0.886 59.091 58.200 0.007 0.000 1.060 35 S CB -1.863 61.338 63.200 0.002 0.000 0.908 35 S HN 1.165 nan 8.310 nan 0.000 0.475 36 S N 0.604 116.314 115.700 0.017 0.000 2.480 36 S HA 0.488 4.962 4.470 0.008 0.000 0.286 36 S C 0.047 174.666 174.600 0.032 0.000 1.180 36 S CA -0.779 57.434 58.200 0.020 0.000 1.075 36 S CB 0.666 63.876 63.200 0.018 0.000 0.996 36 S HN 0.384 nan 8.310 nan 0.000 0.487 37 K N 2.867 123.285 120.400 0.030 0.000 2.436 37 K HA 0.395 4.720 4.320 0.008 0.000 0.275 37 K C -0.732 175.897 176.600 0.050 0.000 0.999 37 K CA 0.147 56.457 56.287 0.038 0.000 0.980 37 K CB 0.356 32.872 32.500 0.026 0.000 0.919 37 K HN 0.559 nan 8.250 nan 0.000 0.484 38 L N 0.666 121.934 121.223 0.075 0.000 2.506 38 L HA 0.278 4.622 4.340 0.008 0.000 0.257 38 L C -1.001 175.946 176.870 0.128 0.000 0.964 38 L CA -0.524 54.370 54.840 0.089 0.000 0.836 38 L CB 2.467 44.582 42.059 0.093 0.000 1.384 38 L HN 0.547 nan 8.230 nan 0.000 0.410 39 S N 2.888 118.650 115.700 0.104 0.000 2.673 39 S HA 0.664 5.139 4.470 0.008 0.000 0.256 39 S C -1.410 173.241 174.600 0.085 0.000 1.141 39 S CA -0.339 57.934 58.200 0.123 0.000 1.109 39 S CB 0.464 63.712 63.200 0.080 0.000 1.101 39 S HN 0.464 nan 8.310 nan 0.000 0.471 40 L N 2.854 124.126 121.223 0.082 0.000 2.362 40 L HA 0.593 4.938 4.340 0.008 0.000 0.271 40 L C 0.279 177.158 176.870 0.015 0.000 1.002 40 L CA -0.671 54.181 54.840 0.021 0.000 0.818 40 L CB 2.179 44.224 42.059 -0.023 0.000 1.298 40 L HN 0.596 nan 8.230 nan 0.000 0.420 41 S N 1.246 116.952 115.700 0.010 0.000 2.505 41 S HA 0.114 4.588 4.470 0.008 0.000 0.276 41 S C 1.136 175.732 174.600 -0.006 0.000 1.274 41 S CA -0.662 57.544 58.200 0.010 0.000 1.053 41 S CB 0.524 63.730 63.200 0.010 0.000 0.919 41 S HN 0.648 nan 8.310 nan 0.000 0.490 42 R N 3.141 123.639 120.500 -0.002 0.000 2.417 42 R HA -0.037 4.308 4.340 0.008 0.000 0.220 42 R C 0.746 177.037 176.300 -0.015 0.000 1.128 42 R CA 1.418 57.510 56.100 -0.014 0.000 1.048 42 R CB -1.436 28.864 30.300 -0.001 0.000 0.835 42 R HN 0.463 nan 8.270 nan 0.000 0.483 43 T N -0.269 114.278 114.554 -0.011 0.000 3.260 43 T HA 0.134 4.489 4.350 0.008 0.000 0.254 43 T C -0.252 174.439 174.700 -0.014 0.000 0.951 43 T CA -0.292 61.801 62.100 -0.011 0.000 0.918 43 T CB 0.036 68.900 68.868 -0.006 0.000 1.098 43 T HN 0.212 nan 8.240 nan 0.000 0.563 44 D N 1.082 121.469 120.400 -0.022 0.000 3.100 44 D HA 0.482 5.127 4.640 0.008 0.000 0.350 44 D C 0.793 177.072 176.300 -0.036 0.000 1.310 44 D CA 0.306 54.292 54.000 -0.024 0.000 0.741 44 D CB 0.375 41.164 40.800 -0.019 0.000 1.248 44 D HN 0.311 nan 8.370 nan 0.000 0.527 45 A N -0.964 121.833 122.820 -0.038 0.000 5.699 45 A HA -0.285 4.040 4.320 0.008 0.000 0.280 45 A C 0.776 178.320 177.584 -0.066 0.000 2.071 45 A CA 1.144 53.155 52.037 -0.044 0.000 0.714 45 A CB -1.221 17.758 19.000 -0.035 0.000 1.162 45 A HN 0.252 nan 8.150 nan 0.000 0.363 46 V N -1.606 118.269 119.914 -0.065 0.000 4.255 46 V HA 0.537 4.661 4.120 0.008 0.000 0.186 46 V C 1.506 177.557 176.094 -0.071 0.000 1.068 46 V CA 1.452 63.700 62.300 -0.087 0.000 1.418 46 V CB -1.001 30.778 31.823 -0.074 0.000 1.876 46 V HN 1.666 nan 8.190 nan 0.000 0.469 47 R N -0.764 119.708 120.500 -0.046 0.000 3.878 47 R HA -0.240 4.105 4.340 0.008 0.000 0.446 47 R C -0.110 176.183 176.300 -0.012 0.000 0.241 47 R CA 1.476 57.562 56.100 -0.025 0.000 1.411 47 R CB -1.540 28.747 30.300 -0.021 0.000 1.019 47 R HN 1.030 nan 8.270 nan 0.000 0.555 48 C N -2.542 116.757 119.300 -0.000 0.000 3.255 48 C HA 0.667 5.131 4.460 0.008 0.000 0.370 48 C C -1.756 173.242 174.990 0.013 0.000 1.823 48 C CA -0.676 58.350 59.018 0.013 0.000 1.131 48 C CB 1.271 29.032 27.740 0.035 0.000 2.141 48 C HN 0.604 nan 8.230 nan 0.000 0.419 49 K N 1.794 122.205 120.400 0.019 0.000 2.624 49 K HA 0.373 4.698 4.320 0.008 0.000 0.200 49 K C -0.522 176.088 176.600 0.016 0.000 1.036 49 K CA 0.317 56.614 56.287 0.016 0.000 1.029 49 K CB 0.702 33.211 32.500 0.016 0.000 1.317 49 K HN 0.844 nan 8.250 nan 0.000 0.555 50 D N -0.614 119.796 120.400 0.017 0.000 2.802 50 D HA -0.171 4.474 4.640 0.008 0.000 0.191 50 D C 0.985 177.296 176.300 0.018 0.000 0.962 50 D CA 1.323 55.332 54.000 0.015 0.000 1.004 50 D CB -1.135 39.672 40.800 0.011 0.000 1.055 50 D HN 0.556 nan 8.370 nan 0.000 0.451 51 C N -2.082 117.232 119.300 0.024 0.000 2.520 51 C HA 0.768 5.232 4.460 0.008 0.000 0.291 51 C C 2.146 177.171 174.990 0.058 0.000 1.364 51 C CA 1.734 60.769 59.018 0.028 0.000 1.781 51 C CB 0.388 28.135 27.740 0.012 0.000 2.171 51 C HN 0.843 nan 8.230 nan 0.000 0.516 52 G N -0.505 108.337 108.800 0.070 0.000 2.793 52 G HA2 -0.056 3.909 3.960 0.008 0.000 0.197 52 G HA3 -0.056 3.909 3.960 0.008 0.000 0.197 52 G C -0.109 174.857 174.900 0.110 0.000 2.112 52 G CA 0.132 45.281 45.100 0.082 0.000 1.556 52 G HN 0.810 nan 8.290 nan 0.000 0.534 53 H N 2.090 121.159 119.070 -0.003 0.000 3.167 53 H HA -0.026 4.534 4.556 0.006 0.000 0.263 53 H C 1.131 176.455 175.328 -0.007 0.000 0.830 53 H CA 0.865 56.912 56.048 -0.003 0.000 1.436 53 H CB 0.348 30.110 29.762 0.001 0.000 1.325 53 H HN 0.291 nan 8.280 nan 0.000 0.520 54 R N 4.511 124.998 120.500 -0.022 0.000 2.823 54 R HA 0.072 4.417 4.340 0.008 0.000 0.250 54 R C 0.866 177.161 176.300 -0.008 0.000 1.332 54 R CA -0.177 55.910 56.100 -0.022 0.000 1.259 54 R CB 0.004 30.272 30.300 -0.054 0.000 1.225 54 R HN 0.515 nan 8.270 nan 0.000 0.545 55 I N -0.413 120.179 120.570 0.036 0.000 6.006 55 I HA 0.143 4.318 4.170 0.008 0.000 0.187 55 I C 0.350 176.480 176.117 0.022 0.000 0.901 55 I CA -0.364 60.959 61.300 0.038 0.000 1.529 55 I CB 0.030 38.075 38.000 0.075 0.000 1.326 55 I HN -0.012 nan 8.210 nan 0.000 0.447 56 L N 0.390 121.641 121.223 0.047 0.000 4.801 56 L HA -0.041 4.304 4.340 0.008 0.000 0.403 56 L C -1.485 175.464 176.870 0.131 0.000 1.024 56 L CA -0.367 54.513 54.840 0.065 0.000 0.934 56 L CB -0.459 41.582 42.059 -0.030 0.000 1.677 56 L HN 0.328 nan 8.230 nan 0.000 0.817 57 L N 2.405 123.741 121.223 0.189 0.000 2.235 57 L HA 0.610 4.955 4.340 0.008 0.000 0.260 57 L C 0.776 177.773 176.870 0.211 0.000 1.025 57 L CA -0.556 54.394 54.840 0.183 0.000 0.836 57 L CB 1.201 43.317 42.059 0.094 0.000 1.395 57 L HN 0.488 nan 8.230 nan 0.000 0.443 58 K N 0.050 120.482 120.400 0.053 0.000 2.358 58 K HA 0.440 4.765 4.320 0.008 0.000 0.200 58 K C 0.533 177.023 176.600 -0.184 0.000 1.030 58 K CA 0.607 56.801 56.287 -0.156 0.000 1.097 58 K CB 0.553 32.989 32.500 -0.107 0.000 0.862 58 K HN 0.748 nan 8.250 nan 0.000 0.534 59 A N 1.220 123.992 122.820 -0.080 0.000 5.255 59 A HA -0.278 4.046 4.320 0.008 0.000 0.295 59 A C 0.046 177.599 177.584 -0.051 0.000 2.040 59 A CA 1.259 53.258 52.037 -0.064 0.000 0.716 59 A CB -0.721 18.226 19.000 -0.087 0.000 1.229 59 A HN 0.424 nan 8.150 nan 0.000 0.358 60 R N -1.315 119.151 120.500 -0.057 0.000 2.594 60 R HA 0.526 4.871 4.340 0.008 0.000 0.265 60 R C -1.047 175.229 176.300 -0.040 0.000 1.070 60 R CA 0.174 56.254 56.100 -0.034 0.000 0.909 60 R CB 1.674 31.967 30.300 -0.012 0.000 1.243 60 R HN 0.956 nan 8.270 nan 0.000 0.455 61 T N 2.990 117.525 114.554 -0.031 0.000 2.919 61 T HA 0.153 4.507 4.350 0.008 0.000 0.302 61 T C 0.396 175.084 174.700 -0.021 0.000 1.031 61 T CA -0.188 61.894 62.100 -0.031 0.000 1.127 61 T CB 0.808 69.659 68.868 -0.028 0.000 0.952 61 T HN 0.395 nan 8.240 nan 0.000 0.540 62 K N 1.797 122.184 120.400 -0.021 0.000 2.827 62 K HA 0.209 4.534 4.320 0.008 0.000 0.222 62 K C 1.544 178.136 176.600 -0.014 0.000 1.114 62 K CA -0.156 56.122 56.287 -0.014 0.000 1.206 62 K CB 0.347 32.839 32.500 -0.014 0.000 1.035 62 K HN 0.346 nan 8.250 nan 0.000 0.464 63 R N 0.587 121.076 120.500 -0.017 0.000 2.254 63 R HA 0.190 4.535 4.340 0.008 0.000 0.195 63 R C -0.095 176.192 176.300 -0.022 0.000 0.957 63 R CA 0.139 56.227 56.100 -0.020 0.000 1.024 63 R CB -0.130 30.155 30.300 -0.026 0.000 0.952 63 R HN 0.169 nan 8.270 nan 0.000 0.484 64 L N -0.285 120.928 121.223 -0.016 0.000 0.588 64 L HA -0.220 4.124 4.340 0.008 0.000 0.356 64 L C -0.303 176.546 176.870 -0.035 0.000 0.998 64 L CA 0.125 54.961 54.840 -0.007 0.000 1.223 64 L CB -0.845 41.217 42.059 0.005 0.000 0.010 64 L HN -0.072 nan 8.230 nan 0.000 0.092 65 V N -1.317 118.579 119.914 -0.031 0.000 2.769 65 V HA 0.638 4.763 4.120 0.008 0.000 0.312 65 V C -0.194 175.776 176.094 -0.205 0.000 1.058 65 V CA -0.810 61.393 62.300 -0.163 0.000 0.952 65 V CB 1.908 33.622 31.823 -0.181 0.000 1.019 65 V HN 0.677 nan 8.190 nan 0.000 0.445 66 Q N 2.222 121.794 119.800 -0.380 0.000 2.644 66 Q HA 0.457 4.801 4.340 0.008 0.000 0.245 66 Q C -1.555 174.268 176.000 -0.295 0.000 1.064 66 Q CA 0.014 55.676 55.803 -0.234 0.000 0.860 66 Q CB 1.202 29.852 28.738 -0.147 0.000 1.145 66 Q HN 0.806 nan 8.270 nan 0.000 0.515 67 F N 1.060 121.008 119.950 -0.003 0.000 2.421 67 F HA 0.179 4.710 4.527 0.007 0.000 0.358 67 F C 1.169 176.968 175.800 -0.002 0.000 1.115 67 F CA -0.324 57.674 58.000 -0.003 0.000 1.160 67 F CB 0.812 39.811 39.000 -0.003 0.000 1.123 67 F HN 0.191 nan 8.300 nan 0.000 0.508 68 E N 2.559 122.851 120.200 0.154 0.000 2.259 68 E HA 0.422 4.777 4.350 0.008 0.000 0.281 68 E C -0.628 176.038 176.600 0.109 0.000 1.037 68 E CA -0.600 55.858 56.400 0.097 0.000 0.854 68 E CB 0.950 30.682 29.700 0.054 0.000 1.051 68 E HN 0.703 nan 8.360 nan 0.000 0.409 69 A N 6.582 129.448 122.820 0.077 0.000 2.807 69 A HA 0.313 4.637 4.320 0.008 0.000 0.307 69 A C -0.265 177.340 177.584 0.035 0.000 1.532 69 A CA -0.162 51.907 52.037 0.052 0.000 1.215 69 A CB 0.031 19.052 19.000 0.036 0.000 1.127 69 A HN 0.650 nan 8.150 nan 0.000 0.543 70 R N 0.000 120.521 120.500 0.036 0.000 2.786 70 R HA 0.000 4.345 4.340 0.008 0.000 0.208 70 R CA 0.000 56.115 56.100 0.025 0.000 0.921 70 R CB 0.000 30.315 30.300 0.025 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535