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 3gtj_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 0.000 177.579 177.584 -0.009 0.000 1.274 25 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 25 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 26 T N 0.770 115.317 114.554 -0.012 0.000 3.433 26 T HA -0.183 4.164 4.350 -0.005 0.000 0.412 26 T C 0.072 174.763 174.700 -0.015 0.000 0.768 26 T CA 1.750 63.842 62.100 -0.014 0.000 2.077 26 T CB -2.099 66.764 68.868 -0.008 0.000 1.700 26 T HN 1.839 nan 8.240 nan 0.000 0.666 27 L N -2.082 119.126 121.223 -0.026 0.000 2.329 27 L HA 0.741 5.078 4.340 -0.005 0.000 0.279 27 L C 0.745 177.576 176.870 -0.066 0.000 1.014 27 L CA -1.138 53.685 54.840 -0.028 0.000 0.814 27 L CB 1.653 43.700 42.059 -0.021 0.000 1.257 27 L HN -0.125 nan 8.230 nan 0.000 0.424 28 K N 1.949 122.307 120.400 -0.070 0.000 2.312 28 K HA 0.292 4.609 4.320 -0.005 0.000 0.230 28 K C -0.333 176.072 176.600 -0.325 0.000 1.048 28 K CA 0.269 56.434 56.287 -0.205 0.000 0.938 28 K CB 0.035 32.455 32.500 -0.133 0.000 1.139 28 K HN 0.475 nan 8.250 nan 0.000 0.461 29 Y N 0.046 120.346 120.300 0.001 0.000 2.602 29 Y HA 0.515 5.063 4.550 -0.004 0.000 0.330 29 Y C 0.150 176.049 175.900 -0.002 0.000 1.114 29 Y CA -0.931 57.169 58.100 0.000 0.000 1.182 29 Y CB 1.392 39.853 38.460 0.002 0.000 1.305 29 Y HN -0.018 nan 8.280 nan 0.000 0.502 30 I N 1.591 122.269 120.570 0.180 0.000 2.607 30 I HA 0.278 4.445 4.170 -0.005 0.000 0.290 30 I C -0.888 175.263 176.117 0.057 0.000 1.129 30 I CA -0.818 60.533 61.300 0.085 0.000 1.042 30 I CB 1.673 39.700 38.000 0.045 0.000 1.242 30 I HN 0.775 nan 8.210 nan 0.000 0.421 31 C N 4.639 123.955 119.300 0.028 0.000 2.362 31 C HA 0.927 5.384 4.460 -0.005 0.000 0.363 31 C C 0.628 175.590 174.990 -0.045 0.000 1.220 31 C CA -0.151 58.862 59.018 -0.008 0.000 2.379 31 C CB 0.977 28.718 27.740 0.002 0.000 2.351 31 C HN 0.872 nan 8.230 nan 0.000 0.582 32 A N 0.593 123.342 122.820 -0.118 0.000 2.269 32 A HA 0.694 5.011 4.320 -0.005 0.000 0.327 32 A C 0.540 178.015 177.584 -0.181 0.000 1.112 32 A CA 0.058 52.006 52.037 -0.148 0.000 0.865 32 A CB 0.195 19.091 19.000 -0.174 0.000 1.227 32 A HN 1.208 nan 8.150 nan 0.000 0.498 33 E N -1.877 118.255 120.200 -0.114 0.000 3.680 33 E HA -0.281 4.066 4.350 -0.005 0.000 0.309 33 E C 0.566 177.165 176.600 -0.002 0.000 0.793 33 E CA 1.477 57.849 56.400 -0.047 0.000 1.083 33 E CB -1.848 27.838 29.700 -0.023 0.000 1.548 33 E HN 0.690 nan 8.360 nan 0.000 0.456 34 C N -1.229 118.065 119.300 -0.010 0.000 4.111 34 C HA 0.215 4.672 4.460 -0.005 0.000 0.443 34 C C 0.713 175.704 174.990 0.003 0.000 1.586 34 C CA 0.059 59.082 59.018 0.009 0.000 2.085 34 C CB 0.310 28.066 27.740 0.026 0.000 3.126 34 C HN 0.337 nan 8.230 nan 0.000 0.684 35 S N 2.088 117.783 115.700 -0.007 0.000 3.356 35 S HA -0.152 4.315 4.470 -0.005 0.000 0.376 35 S C -0.107 174.496 174.600 0.005 0.000 0.924 35 S CA 0.961 59.159 58.200 -0.004 0.000 1.316 35 S CB -0.920 62.276 63.200 -0.006 0.000 0.922 35 S HN 0.812 nan 8.310 nan 0.000 0.553 36 S N 0.696 116.402 115.700 0.010 0.000 2.526 36 S HA 0.549 5.016 4.470 -0.005 0.000 0.293 36 S C -0.590 174.025 174.600 0.024 0.000 1.092 36 S CA -1.046 57.164 58.200 0.016 0.000 0.980 36 S CB 0.933 64.145 63.200 0.019 0.000 1.048 36 S HN 0.394 nan 8.310 nan 0.000 0.483 37 K N 3.355 123.768 120.400 0.023 0.000 2.273 37 K HA 0.384 4.700 4.320 -0.005 0.000 0.287 37 K C -1.187 175.437 176.600 0.041 0.000 1.089 37 K CA -0.202 56.102 56.287 0.028 0.000 0.909 37 K CB 0.393 32.903 32.500 0.016 0.000 1.123 37 K HN 0.382 nan 8.250 nan 0.000 0.473 38 L N 1.723 122.985 121.223 0.065 0.000 2.322 38 L HA 0.294 4.631 4.340 -0.005 0.000 0.281 38 L C 0.018 176.961 176.870 0.120 0.000 1.014 38 L CA -0.245 54.643 54.840 0.080 0.000 0.815 38 L CB 2.026 44.132 42.059 0.079 0.000 1.247 38 L HN 0.435 nan 8.230 nan 0.000 0.421 39 S N 4.421 120.179 115.700 0.098 0.000 2.640 39 S HA 0.811 5.278 4.470 -0.005 0.000 0.320 39 S C -1.025 173.641 174.600 0.109 0.000 1.097 39 S CA -0.417 57.855 58.200 0.119 0.000 1.092 39 S CB 0.149 63.388 63.200 0.065 0.000 0.988 39 S HN 0.474 nan 8.310 nan 0.000 0.470 40 L N 4.223 125.536 121.223 0.150 0.000 2.476 40 L HA 0.472 4.809 4.340 -0.005 0.000 0.269 40 L C 0.405 177.331 176.870 0.093 0.000 0.965 40 L CA -0.601 54.288 54.840 0.081 0.000 0.845 40 L CB 2.296 44.369 42.059 0.025 0.000 1.259 40 L HN 0.706 nan 8.230 nan 0.000 0.403 41 S N 2.044 117.787 115.700 0.072 0.000 2.481 41 S HA 0.586 5.053 4.470 -0.005 0.000 0.267 41 S C 0.165 174.786 174.600 0.035 0.000 1.174 41 S CA -0.753 57.491 58.200 0.073 0.000 1.027 41 S CB 0.527 63.763 63.200 0.060 0.000 1.117 41 S HN 0.655 nan 8.310 nan 0.000 0.495 42 R N -0.313 120.206 120.500 0.031 0.000 2.784 42 R HA 0.350 4.686 4.340 -0.005 0.000 0.266 42 R C -0.228 176.077 176.300 0.007 0.000 1.044 42 R CA 0.648 56.757 56.100 0.014 0.000 1.151 42 R CB -1.538 28.772 30.300 0.017 0.000 1.037 42 R HN 0.696 nan 8.270 nan 0.000 0.478 43 T N 1.124 115.678 114.554 -0.000 0.000 3.506 43 T HA -0.134 4.213 4.350 -0.005 0.000 0.407 43 T C -0.359 174.339 174.700 -0.003 0.000 0.766 43 T CA 1.430 63.529 62.100 -0.002 0.000 2.070 43 T CB -1.187 67.681 68.868 0.001 0.000 1.712 43 T HN 0.848 nan 8.240 nan 0.000 0.692 44 D N -1.373 119.020 120.400 -0.010 0.000 2.530 44 D HA 0.443 5.080 4.640 -0.005 0.000 0.290 44 D C 1.014 177.299 176.300 -0.025 0.000 1.398 44 D CA 0.905 54.897 54.000 -0.012 0.000 0.848 44 D CB 0.478 41.275 40.800 -0.006 0.000 1.279 44 D HN 0.890 nan 8.370 nan 0.000 0.483 45 A N -0.767 122.035 122.820 -0.030 0.000 5.949 45 A HA -0.215 4.102 4.320 -0.005 0.000 0.275 45 A C 0.247 177.795 177.584 -0.060 0.000 2.055 45 A CA 1.150 53.165 52.037 -0.037 0.000 0.713 45 A CB -1.181 17.804 19.000 -0.025 0.000 1.146 45 A HN 0.307 nan 8.150 nan 0.000 0.370 46 V N -1.305 118.576 119.914 -0.055 0.000 3.426 46 V HA 0.989 5.106 4.120 -0.005 0.000 0.305 46 V C 0.744 176.813 176.094 -0.041 0.000 1.350 46 V CA 0.228 62.486 62.300 -0.071 0.000 1.013 46 V CB 1.253 33.036 31.823 -0.065 0.000 1.191 46 V HN 1.840 nan 8.190 nan 0.000 0.479 47 R N -1.264 119.220 120.500 -0.028 0.000 4.280 47 R HA -0.082 4.255 4.340 -0.005 0.000 0.275 47 R C -1.499 174.803 176.300 0.004 0.000 0.326 47 R CA 0.257 56.355 56.100 -0.003 0.000 0.941 47 R CB -1.230 29.067 30.300 -0.005 0.000 1.245 47 R HN 1.123 nan 8.270 nan 0.000 0.427 48 C N 2.061 121.375 119.300 0.023 0.000 2.686 48 C HA 0.559 5.016 4.460 -0.005 0.000 0.318 48 C C -0.637 174.370 174.990 0.028 0.000 1.160 48 C CA -0.862 58.174 59.018 0.029 0.000 1.396 48 C CB 1.402 29.170 27.740 0.046 0.000 1.924 48 C HN 0.823 nan 8.230 nan 0.000 0.471 49 K N 3.703 124.117 120.400 0.024 0.000 2.404 49 K HA 0.052 4.368 4.320 -0.005 0.000 0.271 49 K C 0.672 177.286 176.600 0.022 0.000 1.130 49 K CA 1.418 57.718 56.287 0.020 0.000 1.181 49 K CB -0.254 32.257 32.500 0.020 0.000 0.840 49 K HN 0.881 nan 8.250 nan 0.000 0.483 50 D N 1.979 122.390 120.400 0.018 0.000 2.701 50 D HA -0.237 4.400 4.640 -0.005 0.000 0.235 50 D C 0.380 176.694 176.300 0.023 0.000 1.155 50 D CA 1.396 55.406 54.000 0.016 0.000 0.649 50 D CB -1.190 39.618 40.800 0.014 0.000 1.050 50 D HN 0.618 nan 8.370 nan 0.000 0.425 51 C N -3.856 115.462 119.300 0.030 0.000 3.296 51 C HA 0.788 5.245 4.460 -0.005 0.000 0.561 51 C C 2.217 177.217 174.990 0.017 0.000 1.292 51 C CA 0.811 59.855 59.018 0.043 0.000 2.601 51 C CB 0.641 28.433 27.740 0.087 0.000 3.617 51 C HN 1.031 nan 8.230 nan 0.000 0.502 52 G N 0.477 109.285 108.800 0.014 0.000 2.284 52 G HA2 -0.107 3.850 3.960 -0.005 0.000 0.216 52 G HA3 -0.107 3.850 3.960 -0.005 0.000 0.216 52 G C -0.081 174.798 174.900 -0.035 0.000 1.009 52 G CA 0.331 45.413 45.100 -0.030 0.000 0.625 52 G HN 0.804 nan 8.290 nan 0.000 0.501 53 H N 0.880 119.947 119.070 -0.005 0.000 2.972 53 H HA 0.355 4.908 4.556 -0.005 0.000 0.343 53 H C 1.394 176.715 175.328 -0.011 0.000 1.054 53 H CA 0.738 56.783 56.048 -0.006 0.000 1.412 53 H CB 0.662 30.423 29.762 -0.002 0.000 1.385 53 H HN 0.376 nan 8.280 nan 0.000 0.600 54 R N 2.560 123.157 120.500 0.162 0.000 2.535 54 R HA 0.141 4.477 4.340 -0.005 0.000 0.323 54 R C 0.347 176.679 176.300 0.054 0.000 0.979 54 R CA -0.233 55.909 56.100 0.070 0.000 1.120 54 R CB 0.390 30.707 30.300 0.029 0.000 1.306 54 R HN 0.482 nan 8.270 nan 0.000 0.540 55 I N -0.966 119.653 120.570 0.082 0.000 2.696 55 I HA 0.326 4.493 4.170 -0.005 0.000 0.284 55 I C -0.552 175.564 176.117 -0.000 0.000 1.129 55 I CA 0.020 61.334 61.300 0.024 0.000 1.410 55 I CB 0.638 38.637 38.000 -0.001 0.000 1.399 55 I HN -0.161 nan 8.210 nan 0.000 0.579 56 L N 6.034 127.254 121.223 -0.005 0.000 2.493 56 L HA 0.533 4.870 4.340 -0.005 0.000 0.265 56 L C -0.586 176.324 176.870 0.066 0.000 0.954 56 L CA -0.417 54.430 54.840 0.013 0.000 0.844 56 L CB 1.998 44.028 42.059 -0.047 0.000 1.302 56 L HN 0.716 nan 8.230 nan 0.000 0.405 57 L N 1.663 122.948 121.223 0.102 0.000 2.491 57 L HA 0.557 4.894 4.340 -0.005 0.000 0.264 57 L C 0.526 177.500 176.870 0.175 0.000 1.053 57 L CA -0.706 54.202 54.840 0.114 0.000 0.858 57 L CB 1.068 43.159 42.059 0.054 0.000 1.519 57 L HN 0.535 nan 8.230 nan 0.000 0.508 58 K N -0.634 119.816 120.400 0.083 0.000 2.501 58 K HA 0.323 4.640 4.320 -0.005 0.000 0.204 58 K C 0.538 177.109 176.600 -0.049 0.000 1.067 58 K CA 0.593 56.879 56.287 -0.001 0.000 1.060 58 K CB 0.859 33.355 32.500 -0.005 0.000 0.873 58 K HN 0.744 nan 8.250 nan 0.000 0.540 59 A N 0.888 123.699 122.820 -0.015 0.000 3.386 59 A HA -0.333 3.984 4.320 -0.005 0.000 0.340 59 A C 0.563 178.134 177.584 -0.020 0.000 1.797 59 A CA 2.146 54.171 52.037 -0.020 0.000 0.939 59 A CB -0.777 18.203 19.000 -0.033 0.000 1.453 59 A HN 0.418 nan 8.150 nan 0.000 0.623 60 R N -2.185 118.295 120.500 -0.032 0.000 2.921 60 R HA 0.627 4.964 4.340 -0.005 0.000 0.268 60 R C -1.343 174.939 176.300 -0.029 0.000 1.008 60 R CA 0.431 56.519 56.100 -0.021 0.000 0.876 60 R CB 0.236 30.528 30.300 -0.014 0.000 1.395 60 R HN 1.104 nan 8.270 nan 0.000 0.443 61 T N 0.554 115.099 114.554 -0.015 0.000 2.887 61 T HA 0.390 4.737 4.350 -0.005 0.000 0.288 61 T C 0.383 175.077 174.700 -0.010 0.000 1.021 61 T CA -0.858 61.232 62.100 -0.016 0.000 1.000 61 T CB 1.894 70.757 68.868 -0.007 0.000 1.034 61 T HN 0.398 nan 8.240 nan 0.000 0.467 62 K N 1.014 121.405 120.400 -0.014 0.000 2.057 62 K HA -0.024 4.293 4.320 -0.005 0.000 0.206 62 K C 1.178 177.777 176.600 -0.002 0.000 1.050 62 K CA 0.916 57.197 56.287 -0.010 0.000 0.935 62 K CB -0.045 32.448 32.500 -0.013 0.000 0.715 62 K HN 0.588 nan 8.250 nan 0.000 0.439 63 R N 2.010 122.509 120.500 -0.001 0.000 2.291 63 R HA 0.138 4.475 4.340 -0.005 0.000 0.333 63 R C -0.657 175.652 176.300 0.014 0.000 1.082 63 R CA -0.047 56.056 56.100 0.004 0.000 0.948 63 R CB -0.214 30.087 30.300 0.001 0.000 1.009 63 R HN -0.011 nan 8.270 nan 0.000 0.460 64 L N 3.261 124.496 121.223 0.020 0.000 2.399 64 L HA 0.372 4.709 4.340 -0.005 0.000 0.266 64 L C 0.456 177.358 176.870 0.055 0.000 1.114 64 L CA -1.249 53.612 54.840 0.036 0.000 0.804 64 L CB 1.449 43.526 42.059 0.030 0.000 1.146 64 L HN 0.484 nan 8.230 nan 0.000 0.451 65 V N -0.393 119.580 119.914 0.098 0.000 2.547 65 V HA 0.501 4.617 4.120 -0.005 0.000 0.299 65 V C -0.476 175.754 176.094 0.228 0.000 1.040 65 V CA -0.771 61.613 62.300 0.140 0.000 0.913 65 V CB 1.467 33.411 31.823 0.202 0.000 0.992 65 V HN 0.824 nan 8.190 nan 0.000 0.449 66 Q N 1.727 121.618 119.800 0.152 0.000 2.257 66 Q HA 0.689 5.026 4.340 -0.005 0.000 0.262 66 Q C -1.907 174.189 176.000 0.160 0.000 0.997 66 Q CA -0.586 55.326 55.803 0.182 0.000 0.873 66 Q CB 2.155 30.935 28.738 0.070 0.000 1.312 66 Q HN 0.784 nan 8.270 nan 0.000 0.450 67 F N 0.341 120.289 119.950 -0.003 0.000 2.620 67 F HA 0.292 4.818 4.527 -0.001 0.000 0.320 67 F C -0.682 175.117 175.800 -0.003 0.000 1.069 67 F CA -0.880 57.118 58.000 -0.003 0.000 0.953 67 F CB 1.832 40.830 39.000 -0.003 0.000 1.322 67 F HN 0.435 nan 8.300 nan 0.000 0.479 68 E N 0.499 120.790 120.200 0.151 0.000 2.200 68 E HA 0.519 4.866 4.350 -0.005 0.000 0.283 68 E C -0.196 176.469 176.600 0.110 0.000 1.015 68 E CA -0.420 56.030 56.400 0.084 0.000 0.819 68 E CB 1.251 30.970 29.700 0.032 0.000 1.081 68 E HN 0.607 nan 8.360 nan 0.000 0.397 69 A N 4.489 127.354 122.820 0.075 0.000 2.268 69 A HA 0.031 4.348 4.320 -0.005 0.000 0.221 69 A C 0.309 177.919 177.584 0.044 0.000 1.287 69 A CA 0.161 52.233 52.037 0.059 0.000 0.902 69 A CB -0.251 18.773 19.000 0.040 0.000 0.877 69 A HN 0.420 nan 8.150 nan 0.000 0.487 70 R N 0.000 120.528 120.500 0.047 0.000 2.786 70 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 70 R CA 0.000 56.119 56.100 0.032 0.000 0.921 70 R CB 0.000 30.315 30.300 0.024 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535