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 3gtq_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 0.000 177.578 177.584 -0.010 0.000 1.274 25 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 25 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 26 T N 0.441 114.985 114.554 -0.016 0.000 3.886 26 T HA -0.185 4.160 4.350 -0.008 0.000 0.371 26 T C 0.038 174.722 174.700 -0.026 0.000 0.760 26 T CA 1.666 63.754 62.100 -0.021 0.000 1.966 26 T CB -2.468 66.392 68.868 -0.013 0.000 1.793 26 T HN 1.879 nan 8.240 nan 0.000 0.798 27 L N -2.465 118.735 121.223 -0.037 0.000 2.317 27 L HA 0.717 5.052 4.340 -0.008 0.000 0.281 27 L C 1.014 177.820 176.870 -0.108 0.000 1.024 27 L CA -0.942 53.870 54.840 -0.046 0.000 0.810 27 L CB 1.412 43.456 42.059 -0.026 0.000 1.240 27 L HN -0.114 nan 8.230 nan 0.000 0.427 28 K N 1.768 122.086 120.400 -0.137 0.000 2.262 28 K HA 0.279 4.594 4.320 -0.008 0.000 0.200 28 K C -0.645 175.531 176.600 -0.707 0.000 1.058 28 K CA 0.568 56.622 56.287 -0.388 0.000 0.974 28 K CB 0.320 32.666 32.500 -0.258 0.000 0.910 28 K HN 0.551 nan 8.250 nan 0.000 0.484 29 Y N -0.176 120.129 120.300 0.008 0.000 2.597 29 Y HA 0.384 4.930 4.550 -0.007 0.000 0.340 29 Y C -0.825 175.081 175.900 0.010 0.000 1.097 29 Y CA -1.505 56.601 58.100 0.010 0.000 1.037 29 Y CB 1.265 39.731 38.460 0.010 0.000 1.305 29 Y HN -0.182 nan 8.280 nan 0.000 0.463 30 I N 0.112 120.789 120.570 0.179 0.000 2.785 30 I HA 0.599 4.764 4.170 -0.008 0.000 0.302 30 I C -0.672 175.505 176.117 0.099 0.000 1.069 30 I CA -0.864 60.501 61.300 0.108 0.000 1.045 30 I CB 1.639 39.680 38.000 0.068 0.000 1.236 30 I HN 0.648 nan 8.210 nan 0.000 0.429 31 C N 3.099 122.441 119.300 0.070 0.000 2.463 31 C HA 0.723 5.178 4.460 -0.008 0.000 0.380 31 C C 1.831 176.854 174.990 0.054 0.000 1.264 31 C CA 0.083 59.136 59.018 0.058 0.000 2.161 31 C CB 0.579 28.350 27.740 0.051 0.000 2.515 31 C HN 1.005 nan 8.230 nan 0.000 0.565 32 A N 2.523 125.373 122.820 0.050 0.000 2.067 32 A HA -0.063 4.253 4.320 -0.008 0.000 0.219 32 A C 2.062 179.670 177.584 0.039 0.000 1.158 32 A CA 1.711 53.772 52.037 0.040 0.000 0.661 32 A CB -0.388 18.630 19.000 0.029 0.000 0.801 32 A HN 0.978 nan 8.150 nan 0.000 0.452 33 E N -1.491 118.741 120.200 0.053 0.000 2.476 33 E HA 0.021 4.367 4.350 -0.008 0.000 0.199 33 E C 1.115 177.747 176.600 0.052 0.000 1.021 33 E CA 0.763 57.198 56.400 0.060 0.000 0.907 33 E CB 0.268 30.031 29.700 0.105 0.000 0.974 33 E HN 0.790 nan 8.360 nan 0.000 0.489 34 C N -2.526 116.800 119.300 0.045 0.000 4.027 34 C HA 0.400 4.855 4.460 -0.008 0.000 0.351 34 C C 0.585 175.592 174.990 0.027 0.000 1.634 34 C CA 0.025 59.062 59.018 0.033 0.000 1.897 34 C CB 0.000 27.757 27.740 0.028 0.000 2.949 34 C HN 0.066 nan 8.230 nan 0.000 0.684 35 S N 1.285 117.004 115.700 0.031 0.000 3.783 35 S HA -0.124 4.341 4.470 -0.008 0.000 0.360 35 S C -0.079 174.537 174.600 0.028 0.000 1.006 35 S CA 1.005 59.222 58.200 0.029 0.000 1.115 35 S CB -2.028 61.185 63.200 0.023 0.000 0.893 35 S HN 1.235 nan 8.310 nan 0.000 0.475 36 S N 0.701 116.421 115.700 0.032 0.000 2.472 36 S HA 0.511 4.976 4.470 -0.008 0.000 0.303 36 S C -0.272 174.352 174.600 0.041 0.000 1.099 36 S CA -0.929 57.289 58.200 0.030 0.000 1.077 36 S CB 0.703 63.918 63.200 0.025 0.000 1.031 36 S HN 0.353 nan 8.310 nan 0.000 0.487 37 K N 3.840 124.261 120.400 0.036 0.000 2.273 37 K HA 0.357 4.672 4.320 -0.008 0.000 0.287 37 K C -1.228 175.405 176.600 0.054 0.000 1.089 37 K CA -0.330 55.984 56.287 0.044 0.000 0.909 37 K CB 0.382 32.899 32.500 0.029 0.000 1.123 37 K HN 0.356 nan 8.250 nan 0.000 0.473 38 L N 1.834 123.108 121.223 0.087 0.000 2.341 38 L HA 0.279 4.614 4.340 -0.008 0.000 0.278 38 L C -0.137 176.827 176.870 0.157 0.000 1.005 38 L CA -0.163 54.736 54.840 0.099 0.000 0.818 38 L CB 2.073 44.184 42.059 0.086 0.000 1.259 38 L HN 0.484 nan 8.230 nan 0.000 0.418 39 S N 4.591 120.363 115.700 0.121 0.000 2.707 39 S HA 0.835 5.300 4.470 -0.008 0.000 0.312 39 S C -1.010 173.661 174.600 0.118 0.000 1.116 39 S CA -0.416 57.870 58.200 0.144 0.000 1.078 39 S CB 0.222 63.467 63.200 0.075 0.000 0.997 39 S HN 0.493 nan 8.310 nan 0.000 0.477 40 L N 3.270 124.584 121.223 0.152 0.000 2.350 40 L HA 0.680 5.015 4.340 -0.008 0.000 0.260 40 L C 0.131 177.055 176.870 0.090 0.000 1.015 40 L CA -0.769 54.119 54.840 0.080 0.000 0.821 40 L CB 2.600 44.673 42.059 0.024 0.000 1.370 40 L HN 0.731 nan 8.230 nan 0.000 0.416 41 S N -0.367 115.364 115.700 0.051 0.000 2.747 41 S HA 0.452 4.918 4.470 -0.008 0.000 0.300 41 S C 0.151 174.767 174.600 0.027 0.000 1.121 41 S CA -0.911 57.317 58.200 0.048 0.000 0.995 41 S CB 1.289 64.510 63.200 0.035 0.000 1.113 41 S HN 0.652 nan 8.310 nan 0.000 0.547 42 R N -0.028 120.488 120.500 0.027 0.000 4.218 42 R HA 0.240 4.576 4.340 -0.008 0.000 0.208 42 R C 0.192 176.496 176.300 0.006 0.000 2.100 42 R CA 0.496 56.605 56.100 0.015 0.000 1.727 42 R CB -1.569 28.743 30.300 0.020 0.000 1.186 42 R HN 0.637 nan 8.270 nan 0.000 0.645 43 T N -2.460 112.096 114.554 0.003 0.000 3.048 43 T HA 0.040 4.385 4.350 -0.008 0.000 0.254 43 T C -0.322 174.374 174.700 -0.006 0.000 0.942 43 T CA -0.183 61.917 62.100 -0.000 0.000 0.931 43 T CB 0.271 69.141 68.868 0.003 0.000 1.220 43 T HN 0.238 nan 8.240 nan 0.000 0.503 44 D N 1.800 122.195 120.400 -0.009 0.000 2.781 44 D HA 0.591 5.226 4.640 -0.008 0.000 0.254 44 D C 1.319 177.597 176.300 -0.036 0.000 1.213 44 D CA -0.149 53.840 54.000 -0.018 0.000 0.994 44 D CB 0.325 41.118 40.800 -0.013 0.000 1.019 44 D HN 0.265 nan 8.370 nan 0.000 0.514 45 A N 1.132 123.931 122.820 -0.035 0.000 2.139 45 A HA 0.057 4.372 4.320 -0.008 0.000 0.221 45 A C 1.054 178.591 177.584 -0.079 0.000 1.159 45 A CA 1.045 53.052 52.037 -0.049 0.000 0.662 45 A CB 0.130 19.110 19.000 -0.033 0.000 0.796 45 A HN 0.401 nan 8.150 nan 0.000 0.463 46 V N -3.025 116.845 119.914 -0.075 0.000 3.167 46 V HA 0.571 4.686 4.120 -0.008 0.000 0.308 46 V C -0.706 175.350 176.094 -0.064 0.000 1.650 46 V CA -0.072 62.176 62.300 -0.086 0.000 0.988 46 V CB 1.417 33.203 31.823 -0.061 0.000 1.033 46 V HN 0.826 nan 8.190 nan 0.000 0.483 47 R N -0.478 119.993 120.500 -0.048 0.000 1.344 47 R HA -0.099 4.237 4.340 -0.008 0.000 0.438 47 R C -1.010 175.273 176.300 -0.029 0.000 1.330 47 R CA 0.688 56.772 56.100 -0.027 0.000 1.237 47 R CB -1.329 28.956 30.300 -0.024 0.000 3.375 47 R HN 1.619 nan 8.270 nan 0.000 0.516 48 C N 3.264 122.552 119.300 -0.020 0.000 2.470 48 C HA 0.658 5.114 4.460 -0.008 0.000 0.341 48 C C -0.474 174.503 174.990 -0.021 0.000 1.190 48 C CA -0.903 58.106 59.018 -0.014 0.000 1.904 48 C CB 1.467 29.207 27.740 -0.001 0.000 2.354 48 C HN 0.652 nan 8.230 nan 0.000 0.509 49 K N 3.621 124.014 120.400 -0.011 0.000 2.220 49 K HA 0.173 4.488 4.320 -0.008 0.000 0.283 49 K C 0.347 176.936 176.600 -0.019 0.000 1.098 49 K CA 0.505 56.784 56.287 -0.013 0.000 0.928 49 K CB 0.147 32.646 32.500 -0.002 0.000 1.214 49 K HN 0.904 nan 8.250 nan 0.000 0.442 50 D N -0.386 119.995 120.400 -0.031 0.000 2.328 50 D HA -0.229 4.406 4.640 -0.008 0.000 0.167 50 D C 1.275 177.539 176.300 -0.060 0.000 1.205 50 D CA 1.827 55.803 54.000 -0.039 0.000 1.128 50 D CB -0.971 39.813 40.800 -0.026 0.000 1.157 50 D HN 0.682 nan 8.370 nan 0.000 0.468 51 C N -0.808 118.455 119.300 -0.061 0.000 2.505 51 C HA 0.557 5.012 4.460 -0.008 0.000 0.279 51 C C 2.335 177.208 174.990 -0.194 0.000 1.316 51 C CA 1.786 60.748 59.018 -0.094 0.000 1.720 51 C CB -0.107 27.612 27.740 -0.036 0.000 2.050 51 C HN 0.867 nan 8.230 nan 0.000 0.493 52 G N -0.018 108.704 108.800 -0.130 0.000 2.284 52 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.247 52 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.247 52 G C -0.036 174.807 174.900 -0.096 0.000 1.012 52 G CA 0.575 45.591 45.100 -0.140 0.000 0.618 52 G HN 0.803 nan 8.290 nan 0.000 0.521 53 H N 0.999 120.064 119.070 -0.010 0.000 2.848 53 H HA 0.350 4.901 4.556 -0.008 0.000 0.317 53 H C 1.587 176.904 175.328 -0.018 0.000 1.046 53 H CA -0.058 55.983 56.048 -0.011 0.000 1.470 53 H CB 0.589 30.347 29.762 -0.007 0.000 1.483 53 H HN 0.376 nan 8.280 nan 0.000 0.548 54 R N 3.429 124.003 120.500 0.124 0.000 2.346 54 R HA 0.007 4.342 4.340 -0.008 0.000 0.208 54 R C 1.817 178.124 176.300 0.012 0.000 1.052 54 R CA 0.151 56.273 56.100 0.037 0.000 1.116 54 R CB -0.277 30.036 30.300 0.020 0.000 1.003 54 R HN 0.632 nan 8.270 nan 0.000 0.482 55 I N -2.486 118.102 120.570 0.030 0.000 2.277 55 I HA -0.039 4.126 4.170 -0.008 0.000 0.243 55 I C 0.433 176.552 176.117 0.003 0.000 1.094 55 I CA 0.308 61.613 61.300 0.008 0.000 1.393 55 I CB -0.261 37.740 38.000 0.002 0.000 1.078 55 I HN 0.009 nan 8.210 nan 0.000 0.417 56 L N 2.689 123.920 121.223 0.014 0.000 3.386 56 L HA -0.174 4.162 4.340 -0.008 0.000 0.594 56 L C -0.123 176.786 176.870 0.065 0.000 1.013 56 L CA -0.037 54.813 54.840 0.016 0.000 1.191 56 L CB -1.020 40.988 42.059 -0.085 0.000 1.210 56 L HN 0.379 nan 8.230 nan 0.000 0.684 57 L N 3.035 124.317 121.223 0.098 0.000 2.476 57 L HA 0.180 4.516 4.340 -0.008 0.000 0.255 57 L C 1.192 178.188 176.870 0.211 0.000 1.218 57 L CA -0.049 54.862 54.840 0.119 0.000 0.819 57 L CB 0.266 42.372 42.059 0.079 0.000 1.119 57 L HN 0.442 nan 8.230 nan 0.000 0.485 58 K N 0.844 121.340 120.400 0.161 0.000 3.095 58 K HA 0.332 4.648 4.320 -0.008 0.000 0.220 58 K C 0.390 176.985 176.600 -0.010 0.000 1.216 58 K CA 0.531 56.889 56.287 0.119 0.000 1.167 58 K CB -0.016 32.551 32.500 0.112 0.000 1.199 58 K HN 0.785 nan 8.250 nan 0.000 0.458 59 A N 0.515 123.340 122.820 0.010 0.000 5.195 59 A HA -0.316 4.000 4.320 -0.008 0.000 0.310 59 A C 0.191 177.767 177.584 -0.014 0.000 1.951 59 A CA 1.542 53.566 52.037 -0.021 0.000 0.714 59 A CB -0.835 18.113 19.000 -0.085 0.000 1.301 59 A HN 0.592 nan 8.150 nan 0.000 0.369 60 R N -2.608 117.873 120.500 -0.031 0.000 2.764 60 R HA 0.642 4.977 4.340 -0.008 0.000 0.276 60 R C -0.727 175.556 176.300 -0.028 0.000 1.021 60 R CA 0.453 56.543 56.100 -0.016 0.000 0.870 60 R CB 0.405 30.703 30.300 -0.004 0.000 1.293 60 R HN 1.115 nan 8.270 nan 0.000 0.469 61 T N 0.714 115.258 114.554 -0.017 0.000 2.948 61 T HA 0.414 4.759 4.350 -0.008 0.000 0.285 61 T C 0.188 174.878 174.700 -0.017 0.000 1.019 61 T CA -0.544 61.543 62.100 -0.022 0.000 1.013 61 T CB 1.490 70.346 68.868 -0.019 0.000 1.117 61 T HN 0.481 nan 8.240 nan 0.000 0.533 62 K N 0.215 120.603 120.400 -0.021 0.000 2.329 62 K HA 0.148 4.464 4.320 -0.008 0.000 0.198 62 K C 0.560 177.151 176.600 -0.015 0.000 1.085 62 K CA 0.147 56.425 56.287 -0.016 0.000 0.961 62 K CB 0.233 32.722 32.500 -0.018 0.000 0.971 62 K HN 0.439 nan 8.250 nan 0.000 0.502 63 R N 2.163 122.651 120.500 -0.020 0.000 2.402 63 R HA 0.159 4.494 4.340 -0.008 0.000 0.331 63 R C -0.425 175.859 176.300 -0.027 0.000 1.040 63 R CA -0.024 56.062 56.100 -0.023 0.000 0.980 63 R CB -0.265 30.019 30.300 -0.027 0.000 0.967 63 R HN -0.021 nan 8.270 nan 0.000 0.440 64 L N 2.733 123.942 121.223 -0.023 0.000 2.479 64 L HA 0.239 4.574 4.340 -0.008 0.000 0.248 64 L C 0.333 177.174 176.870 -0.049 0.000 1.205 64 L CA -1.032 53.796 54.840 -0.019 0.000 0.817 64 L CB 1.194 43.253 42.059 -0.001 0.000 1.162 64 L HN 0.507 nan 8.230 nan 0.000 0.486 65 V N -0.396 119.490 119.914 -0.046 0.000 2.394 65 V HA 0.391 4.507 4.120 -0.008 0.000 0.282 65 V C -0.399 175.593 176.094 -0.171 0.000 1.031 65 V CA -0.718 61.486 62.300 -0.160 0.000 0.881 65 V CB 1.139 32.897 31.823 -0.107 0.000 0.982 65 V HN 0.725 nan 8.190 nan 0.000 0.451 66 Q N 3.470 123.102 119.800 -0.280 0.000 2.348 66 Q HA 0.539 4.875 4.340 -0.008 0.000 0.265 66 Q C -1.899 173.918 176.000 -0.304 0.000 0.998 66 Q CA -0.492 55.208 55.803 -0.172 0.000 0.831 66 Q CB 1.548 30.227 28.738 -0.098 0.000 1.251 66 Q HN 0.816 nan 8.270 nan 0.000 0.456 67 F N 3.818 123.767 119.950 -0.002 0.000 2.427 67 F HA 0.155 4.681 4.527 -0.001 0.000 0.346 67 F C 0.617 176.417 175.800 -0.001 0.000 1.120 67 F CA -0.910 57.089 58.000 -0.001 0.000 1.033 67 F CB 1.108 40.108 39.000 -0.001 0.000 1.126 67 F HN 0.484 nan 8.300 nan 0.000 0.462 68 E N 2.487 122.787 120.200 0.167 0.000 2.481 68 E HA -0.020 4.326 4.350 -0.008 0.000 0.263 68 E C -0.145 176.533 176.600 0.130 0.000 0.992 68 E CA 0.120 56.588 56.400 0.113 0.000 0.938 68 E CB 1.087 30.835 29.700 0.080 0.000 0.933 68 E HN 0.679 nan 8.360 nan 0.000 0.453 69 A N 3.964 126.830 122.820 0.078 0.000 2.507 69 A HA 0.185 4.501 4.320 -0.008 0.000 0.270 69 A C 0.507 178.109 177.584 0.030 0.000 1.318 69 A CA -0.430 51.638 52.037 0.051 0.000 0.924 69 A CB 0.022 19.044 19.000 0.038 0.000 1.061 69 A HN 0.413 nan 8.150 nan 0.000 0.516 70 R N 0.000 120.521 120.500 0.036 0.000 2.786 70 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 70 R CA 0.000 56.114 56.100 0.023 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