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 3gtk_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 -0.011 0.000 1.274 25 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 25 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 26 T N 0.760 115.306 114.554 -0.015 0.000 3.433 26 T HA -0.187 4.160 4.350 -0.005 0.000 0.412 26 T C 0.087 174.775 174.700 -0.020 0.000 0.768 26 T CA 1.743 63.832 62.100 -0.017 0.000 2.077 26 T CB -2.133 66.729 68.868 -0.010 0.000 1.700 26 T HN 1.844 nan 8.240 nan 0.000 0.666 27 L N -2.245 118.960 121.223 -0.030 0.000 2.329 27 L HA 0.743 5.080 4.340 -0.005 0.000 0.279 27 L C 0.783 177.607 176.870 -0.077 0.000 1.014 27 L CA -1.083 53.736 54.840 -0.035 0.000 0.814 27 L CB 1.616 43.660 42.059 -0.025 0.000 1.257 27 L HN -0.141 nan 8.230 nan 0.000 0.424 28 K N 1.936 122.283 120.400 -0.088 0.000 2.290 28 K HA 0.288 4.605 4.320 -0.005 0.000 0.225 28 K C -0.314 176.050 176.600 -0.393 0.000 1.060 28 K CA 0.366 56.506 56.287 -0.245 0.000 0.903 28 K CB 0.130 32.526 32.500 -0.173 0.000 1.158 28 K HN 0.507 nan 8.250 nan 0.000 0.460 29 Y N -0.084 120.217 120.300 0.001 0.000 2.650 29 Y HA 0.538 5.085 4.550 -0.004 0.000 0.331 29 Y C 0.048 175.947 175.900 -0.002 0.000 1.082 29 Y CA -0.987 57.113 58.100 0.000 0.000 1.171 29 Y CB 1.587 40.048 38.460 0.002 0.000 1.326 29 Y HN -0.069 nan 8.280 nan 0.000 0.513 30 I N 1.542 122.221 120.570 0.181 0.000 2.644 30 I HA 0.248 4.415 4.170 -0.005 0.000 0.291 30 I C -0.940 175.210 176.117 0.056 0.000 1.180 30 I CA -0.789 60.562 61.300 0.085 0.000 1.040 30 I CB 1.631 39.658 38.000 0.045 0.000 1.255 30 I HN 0.786 nan 8.210 nan 0.000 0.422 31 C N 4.335 123.652 119.300 0.028 0.000 2.362 31 C HA 0.930 5.387 4.460 -0.005 0.000 0.363 31 C C 0.688 175.649 174.990 -0.047 0.000 1.220 31 C CA -0.160 58.852 59.018 -0.009 0.000 2.379 31 C CB 0.947 28.689 27.740 0.004 0.000 2.351 31 C HN 0.869 nan 8.230 nan 0.000 0.582 32 A N 0.332 123.077 122.820 -0.125 0.000 2.269 32 A HA 0.692 5.009 4.320 -0.005 0.000 0.327 32 A C 0.565 178.039 177.584 -0.183 0.000 1.112 32 A CA 0.015 51.959 52.037 -0.153 0.000 0.865 32 A CB 0.136 19.026 19.000 -0.184 0.000 1.227 32 A HN 1.200 nan 8.150 nan 0.000 0.498 33 E N -2.076 118.055 120.200 -0.116 0.000 3.562 33 E HA -0.285 4.062 4.350 -0.005 0.000 0.298 33 E C 0.543 177.144 176.600 0.002 0.000 0.830 33 E CA 1.481 57.855 56.400 -0.043 0.000 1.013 33 E CB -1.839 27.855 29.700 -0.009 0.000 1.510 33 E HN 0.684 nan 8.360 nan 0.000 0.463 34 C N -1.327 117.968 119.300 -0.007 0.000 4.100 34 C HA 0.218 4.675 4.460 -0.005 0.000 0.393 34 C C 0.698 175.690 174.990 0.004 0.000 1.619 34 C CA 0.011 59.036 59.018 0.011 0.000 1.976 34 C CB 0.243 28.000 27.740 0.029 0.000 2.992 34 C HN 0.326 nan 8.230 nan 0.000 0.694 35 S N 2.191 117.887 115.700 -0.007 0.000 3.292 35 S HA -0.153 4.314 4.470 -0.005 0.000 0.360 35 S C -0.063 174.540 174.600 0.004 0.000 0.930 35 S CA 0.990 59.188 58.200 -0.004 0.000 1.317 35 S CB -0.869 62.328 63.200 -0.006 0.000 0.920 35 S HN 0.825 nan 8.310 nan 0.000 0.540 36 S N 0.727 116.434 115.700 0.010 0.000 2.542 36 S HA 0.560 5.027 4.470 -0.005 0.000 0.293 36 S C -0.609 174.005 174.600 0.024 0.000 1.089 36 S CA -1.040 57.170 58.200 0.017 0.000 0.961 36 S CB 0.968 64.180 63.200 0.020 0.000 1.062 36 S HN 0.398 nan 8.310 nan 0.000 0.483 37 K N 3.258 123.672 120.400 0.023 0.000 2.273 37 K HA 0.397 4.713 4.320 -0.005 0.000 0.287 37 K C -1.228 175.396 176.600 0.040 0.000 1.089 37 K CA -0.219 56.084 56.287 0.028 0.000 0.909 37 K CB 0.441 32.950 32.500 0.015 0.000 1.123 37 K HN 0.387 nan 8.250 nan 0.000 0.473 38 L N 1.650 122.912 121.223 0.065 0.000 2.322 38 L HA 0.306 4.643 4.340 -0.005 0.000 0.281 38 L C 0.023 176.967 176.870 0.123 0.000 1.014 38 L CA -0.258 54.632 54.840 0.082 0.000 0.815 38 L CB 2.024 44.133 42.059 0.082 0.000 1.247 38 L HN 0.414 nan 8.230 nan 0.000 0.421 39 S N 4.414 120.175 115.700 0.101 0.000 2.733 39 S HA 0.804 5.271 4.470 -0.005 0.000 0.307 39 S C -1.040 173.629 174.600 0.114 0.000 1.127 39 S CA -0.419 57.853 58.200 0.120 0.000 1.097 39 S CB 0.142 63.379 63.200 0.062 0.000 1.003 39 S HN 0.473 nan 8.310 nan 0.000 0.477 40 L N 4.230 125.550 121.223 0.162 0.000 2.476 40 L HA 0.480 4.817 4.340 -0.005 0.000 0.269 40 L C 0.401 177.335 176.870 0.107 0.000 0.965 40 L CA -0.627 54.268 54.840 0.091 0.000 0.845 40 L CB 2.295 44.375 42.059 0.034 0.000 1.259 40 L HN 0.690 nan 8.230 nan 0.000 0.403 41 S N 1.824 117.572 115.700 0.080 0.000 2.552 41 S HA 0.590 5.057 4.470 -0.005 0.000 0.271 41 S C 0.135 174.759 174.600 0.040 0.000 1.168 41 S CA -0.795 57.453 58.200 0.080 0.000 1.026 41 S CB 0.496 63.734 63.200 0.063 0.000 1.120 41 S HN 0.659 nan 8.310 nan 0.000 0.514 42 R N -0.290 120.231 120.500 0.035 0.000 2.784 42 R HA 0.326 4.663 4.340 -0.005 0.000 0.266 42 R C -0.229 176.076 176.300 0.009 0.000 1.044 42 R CA 0.668 56.778 56.100 0.017 0.000 1.151 42 R CB -1.578 28.733 30.300 0.018 0.000 1.037 42 R HN 0.692 nan 8.270 nan 0.000 0.478 43 T N 1.123 115.677 114.554 0.001 0.000 3.506 43 T HA -0.134 4.213 4.350 -0.005 0.000 0.407 43 T C -0.359 174.340 174.700 -0.002 0.000 0.766 43 T CA 1.427 63.527 62.100 -0.001 0.000 2.070 43 T CB -1.190 67.679 68.868 0.002 0.000 1.712 43 T HN 0.845 nan 8.240 nan 0.000 0.692 44 D N -1.362 119.033 120.400 -0.009 0.000 2.530 44 D HA 0.439 5.076 4.640 -0.005 0.000 0.290 44 D C 0.988 177.275 176.300 -0.023 0.000 1.398 44 D CA 0.908 54.902 54.000 -0.010 0.000 0.848 44 D CB 0.462 41.260 40.800 -0.002 0.000 1.279 44 D HN 0.901 nan 8.370 nan 0.000 0.483 45 A N -0.794 122.009 122.820 -0.028 0.000 5.949 45 A HA -0.234 4.083 4.320 -0.005 0.000 0.275 45 A C 0.580 178.128 177.584 -0.059 0.000 2.055 45 A CA 1.201 53.217 52.037 -0.036 0.000 0.713 45 A CB -1.231 17.754 19.000 -0.025 0.000 1.146 45 A HN 0.216 nan 8.150 nan 0.000 0.370 46 V N -1.129 118.752 119.914 -0.055 0.000 6.981 46 V HA 0.813 4.930 4.120 -0.005 0.000 0.267 46 V C 1.271 177.339 176.094 -0.044 0.000 1.691 46 V CA 0.527 62.783 62.300 -0.072 0.000 0.587 46 V CB -0.313 31.469 31.823 -0.068 0.000 1.625 46 V HN 1.712 nan 8.190 nan 0.000 0.354 47 R N -1.131 119.354 120.500 -0.026 0.000 3.853 47 R HA -0.194 4.143 4.340 -0.005 0.000 0.500 47 R C -1.021 175.283 176.300 0.006 0.000 0.241 47 R CA 0.641 56.740 56.100 -0.002 0.000 1.562 47 R CB -1.151 29.147 30.300 -0.004 0.000 1.072 47 R HN 0.981 nan 8.270 nan 0.000 0.532 48 C N 1.945 121.261 119.300 0.026 0.000 2.608 48 C HA 0.519 4.976 4.460 -0.005 0.000 0.325 48 C C -0.683 174.326 174.990 0.031 0.000 1.147 48 C CA -0.928 58.109 59.018 0.033 0.000 1.359 48 C CB 1.400 29.171 27.740 0.051 0.000 1.912 48 C HN 0.815 nan 8.230 nan 0.000 0.466 49 K N 3.667 124.083 120.400 0.026 0.000 2.441 49 K HA 0.034 4.351 4.320 -0.005 0.000 0.273 49 K C 0.736 177.350 176.600 0.024 0.000 1.090 49 K CA 1.346 57.647 56.287 0.022 0.000 1.158 49 K CB -0.168 32.345 32.500 0.022 0.000 0.847 49 K HN 0.906 nan 8.250 nan 0.000 0.483 50 D N 2.063 122.474 120.400 0.019 0.000 2.702 50 D HA -0.247 4.390 4.640 -0.005 0.000 0.233 50 D C 0.478 176.793 176.300 0.024 0.000 1.164 50 D CA 1.410 55.421 54.000 0.018 0.000 0.638 50 D CB -1.084 39.725 40.800 0.014 0.000 1.041 50 D HN 0.619 nan 8.370 nan 0.000 0.422 51 C N -3.859 115.460 119.300 0.032 0.000 3.296 51 C HA 0.780 5.237 4.460 -0.005 0.000 0.561 51 C C 2.205 177.204 174.990 0.015 0.000 1.292 51 C CA 0.808 59.852 59.018 0.044 0.000 2.601 51 C CB 0.645 28.439 27.740 0.090 0.000 3.617 51 C HN 0.960 nan 8.230 nan 0.000 0.502 52 G N 0.492 109.299 108.800 0.011 0.000 2.339 52 G HA2 -0.109 3.848 3.960 -0.005 0.000 0.209 52 G HA3 -0.109 3.848 3.960 -0.005 0.000 0.209 52 G C -0.067 174.813 174.900 -0.033 0.000 1.015 52 G CA 0.327 45.408 45.100 -0.033 0.000 0.635 52 G HN 0.803 nan 8.290 nan 0.000 0.499 53 H N 1.033 120.101 119.070 -0.005 0.000 2.972 53 H HA 0.322 4.875 4.556 -0.005 0.000 0.343 53 H C 1.418 176.740 175.328 -0.011 0.000 1.054 53 H CA 0.834 56.879 56.048 -0.006 0.000 1.412 53 H CB 0.620 30.381 29.762 -0.002 0.000 1.385 53 H HN 0.401 nan 8.280 nan 0.000 0.600 54 R N 2.629 123.226 120.500 0.163 0.000 2.509 54 R HA 0.133 4.469 4.340 -0.005 0.000 0.297 54 R C 0.379 176.710 176.300 0.052 0.000 0.951 54 R CA -0.257 55.885 56.100 0.069 0.000 1.103 54 R CB 0.388 30.705 30.300 0.029 0.000 1.283 54 R HN 0.491 nan 8.270 nan 0.000 0.534 55 I N -0.815 119.804 120.570 0.082 0.000 2.634 55 I HA 0.268 4.435 4.170 -0.005 0.000 0.284 55 I C -0.548 175.567 176.117 -0.002 0.000 1.124 55 I CA 0.213 61.526 61.300 0.022 0.000 1.417 55 I CB 0.569 38.563 38.000 -0.010 0.000 1.396 55 I HN -0.146 nan 8.210 nan 0.000 0.571 56 L N 6.259 127.477 121.223 -0.009 0.000 2.493 56 L HA 0.525 4.862 4.340 -0.005 0.000 0.265 56 L C -0.566 176.342 176.870 0.063 0.000 0.954 56 L CA -0.421 54.423 54.840 0.007 0.000 0.844 56 L CB 1.971 43.995 42.059 -0.059 0.000 1.302 56 L HN 0.719 nan 8.230 nan 0.000 0.405 57 L N 1.668 122.955 121.223 0.107 0.000 2.491 57 L HA 0.538 4.875 4.340 -0.005 0.000 0.264 57 L C 0.531 177.513 176.870 0.187 0.000 1.053 57 L CA -0.664 54.246 54.840 0.116 0.000 0.858 57 L CB 1.354 43.446 42.059 0.054 0.000 1.519 57 L HN 0.576 nan 8.230 nan 0.000 0.508 58 K N -0.742 119.714 120.400 0.094 0.000 2.477 58 K HA 0.298 4.615 4.320 -0.005 0.000 0.208 58 K C 0.535 177.109 176.600 -0.043 0.000 1.117 58 K CA 0.630 56.925 56.287 0.014 0.000 1.039 58 K CB 0.949 33.456 32.500 0.011 0.000 0.937 58 K HN 0.744 nan 8.250 nan 0.000 0.570 59 A N 0.895 123.709 122.820 -0.010 0.000 4.453 59 A HA -0.319 3.998 4.320 -0.005 0.000 0.327 59 A C 0.455 178.028 177.584 -0.018 0.000 1.888 59 A CA 2.000 54.026 52.037 -0.018 0.000 0.787 59 A CB -0.816 18.165 19.000 -0.032 0.000 1.389 59 A HN 0.395 nan 8.150 nan 0.000 0.476 60 R N -1.791 118.690 120.500 -0.030 0.000 2.826 60 R HA 0.639 4.976 4.340 -0.005 0.000 0.269 60 R C -1.259 175.024 176.300 -0.028 0.000 1.031 60 R CA 0.418 56.506 56.100 -0.019 0.000 0.900 60 R CB 0.416 30.708 30.300 -0.013 0.000 1.318 60 R HN 1.086 nan 8.270 nan 0.000 0.447 61 T N 0.833 115.379 114.554 -0.014 0.000 2.888 61 T HA 0.376 4.723 4.350 -0.005 0.000 0.284 61 T C 0.478 175.172 174.700 -0.010 0.000 1.017 61 T CA -0.847 61.244 62.100 -0.015 0.000 1.022 61 T CB 1.812 70.677 68.868 -0.006 0.000 1.013 61 T HN 0.396 nan 8.240 nan 0.000 0.465 62 K N 1.097 121.488 120.400 -0.014 0.000 2.026 62 K HA -0.033 4.284 4.320 -0.005 0.000 0.208 62 K C 1.119 177.718 176.600 -0.002 0.000 1.048 62 K CA 0.981 57.262 56.287 -0.010 0.000 0.929 62 K CB -0.079 32.413 32.500 -0.013 0.000 0.713 62 K HN 0.597 nan 8.250 nan 0.000 0.439 63 R N 2.011 122.511 120.500 -0.000 0.000 2.345 63 R HA 0.136 4.473 4.340 -0.005 0.000 0.331 63 R C -0.613 175.696 176.300 0.015 0.000 1.067 63 R CA -0.044 56.059 56.100 0.005 0.000 0.962 63 R CB -0.266 30.034 30.300 0.001 0.000 0.987 63 R HN -0.010 nan 8.270 nan 0.000 0.451 64 L N 3.216 124.452 121.223 0.021 0.000 2.418 64 L HA 0.347 4.684 4.340 -0.005 0.000 0.265 64 L C 0.441 177.346 176.870 0.058 0.000 1.143 64 L CA -1.189 53.675 54.840 0.039 0.000 0.809 64 L CB 1.395 43.474 42.059 0.033 0.000 1.124 64 L HN 0.486 nan 8.230 nan 0.000 0.456 65 V N -0.355 119.623 119.914 0.106 0.000 2.483 65 V HA 0.494 4.611 4.120 -0.005 0.000 0.295 65 V C -0.448 175.792 176.094 0.244 0.000 1.035 65 V CA -0.789 61.599 62.300 0.145 0.000 0.896 65 V CB 1.435 33.377 31.823 0.197 0.000 0.986 65 V HN 0.815 nan 8.190 nan 0.000 0.447 66 Q N 1.772 121.661 119.800 0.149 0.000 2.226 66 Q HA 0.693 5.030 4.340 -0.005 0.000 0.256 66 Q C -1.859 174.234 176.000 0.154 0.000 0.962 66 Q CA -0.578 55.335 55.803 0.182 0.000 0.887 66 Q CB 2.079 30.857 28.738 0.067 0.000 1.282 66 Q HN 0.780 nan 8.270 nan 0.000 0.449 67 F N 0.197 120.145 119.950 -0.003 0.000 2.629 67 F HA 0.282 4.809 4.527 -0.001 0.000 0.316 67 F C -0.753 175.045 175.800 -0.002 0.000 1.081 67 F CA -0.887 57.111 58.000 -0.003 0.000 0.954 67 F CB 1.831 40.829 39.000 -0.003 0.000 1.337 67 F HN 0.425 nan 8.300 nan 0.000 0.474 68 E N 0.560 120.853 120.200 0.155 0.000 2.167 68 E HA 0.529 4.876 4.350 -0.005 0.000 0.284 68 E C -0.266 176.399 176.600 0.107 0.000 1.016 68 E CA -0.454 55.996 56.400 0.083 0.000 0.817 68 E CB 1.289 31.007 29.700 0.030 0.000 1.080 68 E HN 0.607 nan 8.360 nan 0.000 0.397 69 A N 4.654 127.518 122.820 0.075 0.000 2.281 69 A HA 0.046 4.363 4.320 -0.005 0.000 0.231 69 A C 0.257 177.868 177.584 0.045 0.000 1.317 69 A CA 0.087 52.161 52.037 0.061 0.000 0.959 69 A CB -0.289 18.736 19.000 0.042 0.000 0.900 69 A HN 0.421 nan 8.150 nan 0.000 0.497 70 R N 0.000 120.529 120.500 0.048 0.000 2.786 70 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 70 R CA 0.000 56.120 56.100 0.033 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