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 2r93_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 0.000 177.585 177.584 0.002 0.000 1.274 25 A CA 0.000 52.039 52.037 0.003 0.000 0.836 25 A CB 0.000 19.001 19.000 0.001 0.000 0.831 26 T N 0.463 115.020 114.554 0.004 0.000 0.541 26 T HA -0.056 4.294 4.350 -0.000 0.000 0.774 26 T C 0.057 174.759 174.700 0.003 0.000 0.992 26 T CA 1.279 63.381 62.100 0.004 0.000 4.077 26 T CB -0.891 67.976 68.868 -0.001 0.000 2.303 26 T HN 1.994 nan 8.240 nan 0.000 0.398 27 L N -0.501 120.727 121.223 0.008 0.000 2.305 27 L HA 0.879 5.219 4.340 -0.000 0.000 0.239 27 L C 0.509 177.383 176.870 0.008 0.000 1.146 27 L CA -1.126 53.721 54.840 0.011 0.000 1.038 27 L CB 1.299 43.375 42.059 0.028 0.000 1.591 27 L HN 0.518 nan 8.230 nan 0.000 0.438 28 K N -1.688 118.729 120.400 0.029 0.000 3.118 28 K HA 0.347 4.667 4.320 -0.000 0.000 0.239 28 K C -0.712 176.090 176.600 0.337 0.000 2.173 28 K CA 0.235 56.543 56.287 0.035 0.000 1.423 28 K CB 0.693 33.056 32.500 -0.228 0.000 2.463 28 K HN 0.579 nan 8.250 nan 0.000 0.515 29 Y N 0.674 120.979 120.300 0.008 0.000 2.602 29 Y HA 0.584 5.134 4.550 -0.000 0.000 0.342 29 Y C 0.209 176.115 175.900 0.009 0.000 1.029 29 Y CA -1.310 56.795 58.100 0.009 0.000 1.080 29 Y CB 2.289 40.754 38.460 0.010 0.000 1.284 29 Y HN -0.122 nan 8.280 nan 0.000 0.485 30 I N 0.749 121.414 120.570 0.159 0.000 3.042 30 I HA 0.352 4.522 4.170 -0.000 0.000 0.310 30 I C -0.951 175.204 176.117 0.064 0.000 1.117 30 I CA -0.888 60.464 61.300 0.087 0.000 1.003 30 I CB 2.325 40.355 38.000 0.051 0.000 1.228 30 I HN 0.556 nan 8.210 nan 0.000 0.443 31 C N 1.721 121.050 119.300 0.049 0.000 2.364 31 C HA 0.669 5.129 4.460 -0.000 0.000 0.356 31 C C 1.660 176.657 174.990 0.012 0.000 1.201 31 C CA -0.146 58.896 59.018 0.039 0.000 2.227 31 C CB 1.081 28.851 27.740 0.049 0.000 2.387 31 C HN 0.941 nan 8.230 nan 0.000 0.546 32 A N 2.300 125.117 122.820 -0.005 0.000 2.119 32 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 32 A C 1.639 179.193 177.584 -0.050 0.000 1.153 32 A CA 1.752 53.770 52.037 -0.033 0.000 0.692 32 A CB -0.210 18.760 19.000 -0.050 0.000 0.799 32 A HN 0.972 nan 8.150 nan 0.000 0.458 33 E N -1.951 118.220 120.200 -0.049 0.000 2.564 33 E HA 0.047 4.397 4.350 -0.000 0.000 0.203 33 E C 1.087 177.678 176.600 -0.015 0.000 0.867 33 E CA 0.518 56.885 56.400 -0.054 0.000 1.250 33 E CB 0.268 29.899 29.700 -0.114 0.000 1.215 33 E HN 0.628 nan 8.360 nan 0.000 0.566 34 C N 2.227 121.532 119.300 0.009 0.000 2.294 34 C HA 0.349 4.809 4.460 -0.000 0.000 0.348 34 C C 0.853 175.856 174.990 0.022 0.000 1.355 34 C CA -1.106 57.925 59.018 0.021 0.000 1.774 34 C CB -2.007 25.757 27.740 0.040 0.000 2.259 34 C HN 0.199 nan 8.230 nan 0.000 0.570 35 S N 1.666 117.374 115.700 0.014 0.000 3.357 35 S HA 0.045 4.515 4.470 -0.000 0.000 0.355 35 S C 0.258 174.872 174.600 0.023 0.000 0.712 35 S CA 0.940 59.151 58.200 0.018 0.000 2.083 35 S CB -1.386 61.819 63.200 0.010 0.000 1.143 35 S HN 1.376 nan 8.310 nan 0.000 0.628 36 S N 1.506 117.224 115.700 0.031 0.000 2.707 36 S HA 0.442 4.912 4.470 -0.000 0.000 0.303 36 S C -0.547 174.075 174.600 0.037 0.000 1.132 36 S CA -1.317 56.900 58.200 0.029 0.000 1.046 36 S CB 0.954 64.170 63.200 0.027 0.000 1.004 36 S HN 0.570 nan 8.310 nan 0.000 0.483 37 K N 2.441 122.861 120.400 0.033 0.000 2.364 37 K HA -0.072 4.248 4.320 -0.000 0.000 0.265 37 K C 0.386 177.004 176.600 0.029 0.000 1.189 37 K CA -0.082 56.226 56.287 0.035 0.000 1.224 37 K CB 0.007 32.520 32.500 0.023 0.000 0.813 37 K HN 0.575 nan 8.250 nan 0.000 0.490 38 L N 2.491 123.740 121.223 0.043 0.000 2.255 38 L HA 0.164 4.504 4.340 -0.000 0.000 0.196 38 L C 0.095 176.947 176.870 -0.029 0.000 1.202 38 L CA 1.272 56.126 54.840 0.023 0.000 0.819 38 L CB -0.144 41.951 42.059 0.060 0.000 1.006 38 L HN 0.827 nan 8.230 nan 0.000 0.480 39 S N -2.051 113.594 115.700 -0.091 0.000 3.114 39 S HA 0.005 4.475 4.470 -0.000 0.000 0.851 39 S C -0.696 173.772 174.600 -0.221 0.000 1.015 39 S CA 0.313 58.374 58.200 -0.231 0.000 1.274 39 S CB -1.087 62.030 63.200 -0.138 0.000 0.901 39 S HN 0.584 nan 8.310 nan 0.000 0.248 40 L N 1.668 122.704 121.223 -0.312 0.000 2.626 40 L HA 0.736 5.076 4.340 -0.000 0.000 0.280 40 L C 0.139 176.903 176.870 -0.176 0.000 0.798 40 L CA -0.251 54.476 54.840 -0.189 0.000 1.129 40 L CB 0.778 42.762 42.059 -0.124 0.000 1.650 40 L HN 1.232 nan 8.230 nan 0.000 0.341 41 S N -1.308 114.332 115.700 -0.101 0.000 3.636 41 S HA 0.512 4.982 4.470 -0.000 0.000 0.304 41 S C -1.212 173.381 174.600 -0.012 0.000 1.165 41 S CA -1.013 57.153 58.200 -0.057 0.000 1.244 41 S CB 1.314 64.487 63.200 -0.045 0.000 1.621 41 S HN 0.459 nan 8.310 nan 0.000 0.537 42 R N 0.751 121.250 120.500 -0.002 0.000 2.500 42 R HA 0.689 5.029 4.340 -0.000 0.000 0.275 42 R C 0.185 176.489 176.300 0.007 0.000 1.051 42 R CA 0.451 56.557 56.100 0.010 0.000 1.088 42 R CB 0.247 30.553 30.300 0.010 0.000 1.063 42 R HN 0.829 nan 8.270 nan 0.000 0.511 43 T N -0.607 113.954 114.554 0.013 0.000 8.466 43 T HA -0.170 4.180 4.350 -0.000 0.000 0.319 43 T C 0.332 175.037 174.700 0.009 0.000 2.022 43 T CA 1.731 63.837 62.100 0.010 0.000 3.147 43 T CB -0.935 67.936 68.868 0.005 0.000 2.153 43 T HN 0.760 nan 8.240 nan 0.000 1.109 44 D N 2.111 122.516 120.400 0.009 0.000 2.355 44 D HA 0.428 5.068 4.640 -0.000 0.000 0.253 44 D C 1.328 177.639 176.300 0.017 0.000 1.187 44 D CA 1.012 55.016 54.000 0.007 0.000 0.900 44 D CB -0.529 40.269 40.800 -0.003 0.000 0.915 44 D HN 0.982 nan 8.370 nan 0.000 0.516 45 A N -0.634 122.199 122.820 0.021 0.000 6.219 45 A HA -0.272 4.048 4.320 -0.000 0.000 0.263 45 A C 0.334 177.943 177.584 0.042 0.000 2.100 45 A CA 0.679 52.732 52.037 0.026 0.000 0.709 45 A CB -0.582 18.429 19.000 0.019 0.000 1.081 45 A HN 0.301 nan 8.150 nan 0.000 0.372 46 V N 0.410 120.350 119.914 0.043 0.000 2.886 46 V HA 0.360 4.480 4.120 -0.000 0.000 0.368 46 V C 0.450 176.577 176.094 0.055 0.000 1.313 46 V CA 0.355 62.693 62.300 0.063 0.000 1.491 46 V CB -0.032 31.828 31.823 0.062 0.000 1.345 46 V HN 0.831 nan 8.190 nan 0.000 0.646 47 R N -0.243 120.285 120.500 0.047 0.000 3.067 47 R HA 0.822 5.162 4.340 -0.000 0.000 0.222 47 R C -0.728 175.601 176.300 0.049 0.000 1.551 47 R CA -0.400 55.724 56.100 0.039 0.000 1.034 47 R CB 1.617 31.928 30.300 0.019 0.000 1.889 47 R HN 0.438 nan 8.270 nan 0.000 0.526 48 C N -0.031 119.294 119.300 0.040 0.000 3.154 48 C HA 0.395 4.855 4.460 -0.000 0.000 0.312 48 C C -0.892 174.116 174.990 0.030 0.000 1.349 48 C CA -0.861 58.184 59.018 0.044 0.000 1.518 48 C CB 1.695 29.471 27.740 0.060 0.000 1.934 48 C HN 0.564 nan 8.230 nan 0.000 0.462 49 K N 2.926 123.343 120.400 0.028 0.000 2.408 49 K HA 0.234 4.554 4.320 -0.000 0.000 0.231 49 K C 0.030 176.642 176.600 0.020 0.000 1.261 49 K CA 1.016 57.314 56.287 0.020 0.000 1.193 49 K CB -0.557 31.953 32.500 0.017 0.000 1.431 49 K HN 0.848 nan 8.250 nan 0.000 0.243 50 D N -1.426 118.984 120.400 0.017 0.000 3.361 50 D HA -0.202 4.438 4.640 -0.000 0.000 0.238 50 D C -0.920 175.385 176.300 0.010 0.000 0.546 50 D CA 0.725 54.733 54.000 0.014 0.000 1.643 50 D CB -0.864 39.948 40.800 0.021 0.000 1.264 50 D HN 0.402 nan 8.370 nan 0.000 0.672 51 C N 2.849 122.167 119.300 0.030 0.000 2.657 51 C HA 0.763 5.223 4.460 -0.000 0.000 0.404 51 C C 2.208 177.198 174.990 0.001 0.000 1.369 51 C CA 0.214 59.247 59.018 0.024 0.000 1.665 51 C CB -0.361 27.468 27.740 0.149 0.000 2.453 51 C HN 0.547 nan 8.230 nan 0.000 0.599 52 G N 2.392 111.140 108.800 -0.088 0.000 2.476 52 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 52 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 52 G C 0.810 175.698 174.900 -0.019 0.000 1.164 52 G CA 0.538 45.597 45.100 -0.069 0.000 0.768 52 G HN 0.994 nan 8.290 nan 0.000 0.560 53 H N 1.041 120.117 119.070 0.009 0.000 1.448 53 H HA -0.118 4.438 4.556 0.000 0.000 0.327 53 H C 0.707 176.041 175.328 0.010 0.000 0.748 53 H CA 0.757 56.809 56.048 0.008 0.000 1.109 53 H CB -0.592 29.174 29.762 0.007 0.000 1.437 53 H HN 0.453 nan 8.280 nan 0.000 0.238 54 R N 2.835 123.390 120.500 0.091 0.000 4.825 54 R HA -0.003 4.337 4.340 -0.000 0.000 0.189 54 R C 1.769 178.102 176.300 0.055 0.000 2.283 54 R CA 0.146 56.283 56.100 0.062 0.000 1.847 54 R CB -0.406 29.916 30.300 0.037 0.000 1.229 54 R HN 0.558 nan 8.270 nan 0.000 0.742 55 I N -2.011 118.597 120.570 0.063 0.000 4.785 55 I HA 0.172 4.342 4.170 -0.000 0.000 0.227 55 I C 0.490 176.607 176.117 -0.001 0.000 0.968 55 I CA -0.304 61.011 61.300 0.026 0.000 1.561 55 I CB -0.326 37.684 38.000 0.017 0.000 1.418 55 I HN 0.072 nan 8.210 nan 0.000 0.449 56 L N 0.964 122.186 121.223 -0.003 0.000 0.699 56 L HA -0.103 4.237 4.340 -0.000 0.000 0.365 56 L C -0.819 175.989 176.870 -0.103 0.000 1.004 56 L CA -0.124 54.698 54.840 -0.029 0.000 1.219 56 L CB -0.851 41.197 42.059 -0.019 0.000 0.401 56 L HN 0.421 nan 8.230 nan 0.000 0.241 57 L N 2.370 123.539 121.223 -0.090 0.000 2.299 57 L HA 0.513 4.853 4.340 -0.000 0.000 0.268 57 L C 0.970 177.739 176.870 -0.168 0.000 1.012 57 L CA -0.653 54.119 54.840 -0.113 0.000 0.816 57 L CB 1.556 43.587 42.059 -0.048 0.000 1.355 57 L HN 0.676 nan 8.230 nan 0.000 0.457 58 K N 0.210 120.535 120.400 -0.125 0.000 2.373 58 K HA 0.319 4.639 4.320 -0.000 0.000 0.200 58 K C -0.003 176.629 176.600 0.052 0.000 1.054 58 K CA 0.403 56.649 56.287 -0.069 0.000 1.065 58 K CB 0.748 33.185 32.500 -0.104 0.000 0.886 58 K HN 0.701 nan 8.250 nan 0.000 0.546 59 A N 1.864 124.702 122.820 0.030 0.000 2.431 59 A HA -0.239 4.081 4.320 -0.000 0.000 0.683 59 A C -0.084 177.526 177.584 0.043 0.000 0.207 59 A CA 0.620 52.681 52.037 0.041 0.000 0.202 59 A CB -0.751 18.283 19.000 0.057 0.000 3.949 59 A HN 0.631 nan 8.150 nan 0.000 0.546 60 R N 0.430 120.951 120.500 0.035 0.000 2.770 60 R HA 0.091 4.431 4.340 -0.000 0.000 0.275 60 R C 0.689 177.013 176.300 0.040 0.000 0.972 60 R CA 1.536 57.658 56.100 0.037 0.000 1.118 60 R CB 0.002 30.323 30.300 0.034 0.000 0.993 60 R HN 0.904 nan 8.270 nan 0.000 0.447 61 T N 1.524 116.101 114.554 0.039 0.000 2.912 61 T HA 0.152 4.502 4.350 -0.000 0.000 0.280 61 T C 0.850 175.570 174.700 0.033 0.000 0.989 61 T CA -0.835 61.287 62.100 0.036 0.000 0.995 61 T CB 1.376 70.264 68.868 0.033 0.000 1.077 61 T HN 0.409 nan 8.240 nan 0.000 0.531 62 K N 0.618 121.035 120.400 0.029 0.000 2.076 62 K HA 0.045 4.365 4.320 -0.000 0.000 0.204 62 K C 0.941 177.557 176.600 0.025 0.000 1.051 62 K CA 0.596 56.897 56.287 0.025 0.000 0.949 62 K CB 0.029 32.541 32.500 0.020 0.000 0.726 62 K HN 0.507 nan 8.250 nan 0.000 0.443 63 R N 2.206 122.721 120.500 0.025 0.000 2.399 63 R HA 0.088 4.428 4.340 -0.000 0.000 0.324 63 R C -0.504 175.816 176.300 0.034 0.000 1.030 63 R CA -0.144 55.971 56.100 0.024 0.000 0.984 63 R CB -0.387 29.924 30.300 0.019 0.000 0.961 63 R HN -0.032 nan 8.270 nan 0.000 0.433 64 L N 3.211 124.456 121.223 0.037 0.000 2.573 64 L HA -0.038 4.302 4.340 -0.000 0.000 0.290 64 L C 0.595 177.505 176.870 0.067 0.000 1.247 64 L CA -0.077 54.795 54.840 0.053 0.000 0.876 64 L CB 0.169 42.256 42.059 0.048 0.000 1.123 64 L HN 0.547 nan 8.230 nan 0.000 0.505 65 V N 0.878 120.861 119.914 0.115 0.000 2.435 65 V HA 0.463 4.583 4.120 -0.000 0.000 0.290 65 V C -0.287 175.947 176.094 0.233 0.000 1.030 65 V CA -0.833 61.553 62.300 0.143 0.000 0.881 65 V CB 1.430 33.390 31.823 0.228 0.000 0.983 65 V HN 0.866 nan 8.190 nan 0.000 0.445 66 Q N 2.818 122.688 119.800 0.117 0.000 2.245 66 Q HA 0.670 5.010 4.340 -0.000 0.000 0.256 66 Q C -1.919 174.155 176.000 0.122 0.000 0.942 66 Q CA -0.573 55.333 55.803 0.171 0.000 0.896 66 Q CB 1.757 30.532 28.738 0.062 0.000 1.272 66 Q HN 0.763 nan 8.270 nan 0.000 0.442 67 F N 0.819 120.770 119.950 0.001 0.000 2.593 67 F HA 0.357 4.884 4.527 -0.000 0.000 0.320 67 F C -0.347 175.453 175.800 0.000 0.000 1.060 67 F CA -0.977 57.023 58.000 0.000 0.000 0.940 67 F CB 1.764 40.764 39.000 0.000 0.000 1.268 67 F HN 0.536 nan 8.300 nan 0.000 0.475 68 E N 0.069 120.374 120.200 0.175 0.000 2.373 68 E HA 0.505 4.855 4.350 -0.000 0.000 0.263 68 E C 0.002 176.675 176.600 0.122 0.000 1.073 68 E CA -0.146 56.314 56.400 0.100 0.000 0.894 68 E CB 0.927 30.660 29.700 0.056 0.000 1.008 68 E HN 0.619 nan 8.360 nan 0.000 0.420 69 A N 2.494 125.360 122.820 0.076 0.000 2.275 69 A HA 0.123 4.443 4.320 -0.000 0.000 0.212 69 A C 0.460 178.071 177.584 0.044 0.000 1.201 69 A CA 0.129 52.200 52.037 0.058 0.000 0.843 69 A CB 0.030 19.053 19.000 0.039 0.000 0.873 69 A HN 0.383 nan 8.150 nan 0.000 0.492 70 R N 0.000 120.527 120.500 0.045 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R CA 0.000 56.120 56.100 0.033 0.000 0.921 70 R CB 0.000 30.316 30.300 0.026 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535