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 1i3q_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 0.000 177.587 177.584 0.006 0.000 1.274 25 A CA 0.000 52.040 52.037 0.005 0.000 0.836 25 A CB 0.000 19.005 19.000 0.008 0.000 0.831 26 T N -0.311 114.244 114.554 0.002 0.000 0.542 26 T HA 0.029 4.379 4.350 0.000 0.000 0.774 26 T C -0.297 174.405 174.700 0.004 0.000 0.992 26 T CA 1.221 63.321 62.100 -0.001 0.000 4.076 26 T CB -1.103 67.766 68.868 0.001 0.000 2.303 26 T HN 2.054 nan 8.240 nan 0.000 0.398 27 L N -0.857 120.362 121.223 -0.007 0.000 2.947 27 L HA 0.807 5.147 4.340 0.000 0.000 0.272 27 L C 0.139 176.979 176.870 -0.050 0.000 1.071 27 L CA -1.067 53.774 54.840 0.000 0.000 0.987 27 L CB 1.557 43.621 42.059 0.008 0.000 1.577 27 L HN 0.546 nan 8.230 nan 0.000 0.373 28 K N -1.772 118.573 120.400 -0.090 0.000 2.645 28 K HA 0.322 4.642 4.320 0.000 0.000 0.203 28 K C -0.995 175.151 176.600 -0.757 0.000 1.653 28 K CA -0.016 56.044 56.287 -0.379 0.000 1.138 28 K CB 1.050 33.345 32.500 -0.343 0.000 1.515 28 K HN 0.484 nan 8.250 nan 0.000 0.592 29 Y N 0.018 120.325 120.300 0.010 0.000 2.698 29 Y HA 0.622 5.172 4.550 -0.000 0.000 0.332 29 Y C -0.350 175.559 175.900 0.014 0.000 1.119 29 Y CA -1.078 57.029 58.100 0.013 0.000 1.109 29 Y CB 1.751 40.218 38.460 0.013 0.000 1.308 29 Y HN -0.242 nan 8.280 nan 0.000 0.499 30 I N 0.559 121.243 120.570 0.189 0.000 2.785 30 I HA 0.208 4.378 4.170 0.000 0.000 0.293 30 I C -1.426 174.754 176.117 0.106 0.000 1.446 30 I CA -0.634 60.732 61.300 0.109 0.000 1.028 30 I CB 2.026 40.063 38.000 0.062 0.000 1.349 30 I HN 0.656 nan 8.210 nan 0.000 0.438 31 C N 3.519 122.871 119.300 0.088 0.000 2.398 31 C HA 0.706 5.166 4.460 0.000 0.000 0.364 31 C C 1.543 176.569 174.990 0.061 0.000 1.219 31 C CA -0.018 59.053 59.018 0.089 0.000 2.312 31 C CB 1.079 28.889 27.740 0.117 0.000 2.428 31 C HN 0.916 nan 8.230 nan 0.000 0.564 32 A N 2.604 125.448 122.820 0.040 0.000 2.302 32 A HA 0.188 4.508 4.320 0.000 0.000 0.219 32 A C 1.467 179.035 177.584 -0.027 0.000 1.243 32 A CA 0.642 52.681 52.037 0.004 0.000 0.856 32 A CB -0.310 18.684 19.000 -0.010 0.000 0.893 32 A HN 0.973 nan 8.150 nan 0.000 0.491 33 E N -1.808 118.386 120.200 -0.010 0.000 2.399 33 E HA -0.001 4.349 4.350 0.000 0.000 0.206 33 E C 1.337 177.956 176.600 0.031 0.000 0.812 33 E CA 0.880 57.260 56.400 -0.034 0.000 1.138 33 E CB 0.373 29.974 29.700 -0.165 0.000 1.140 33 E HN 0.746 nan 8.360 nan 0.000 0.536 34 C N 0.215 119.557 119.300 0.070 0.000 3.230 34 C HA 0.313 4.773 4.460 0.000 0.000 0.300 34 C C 1.264 176.280 174.990 0.044 0.000 1.292 34 C CA -0.015 59.039 59.018 0.060 0.000 1.707 34 C CB -0.203 27.582 27.740 0.075 0.000 2.181 34 C HN 0.281 nan 8.230 nan 0.000 0.655 35 S N 1.308 117.035 115.700 0.045 0.000 3.587 35 S HA -0.220 4.250 4.470 0.000 0.000 0.337 35 S C 0.056 174.679 174.600 0.039 0.000 1.119 35 S CA 0.752 58.975 58.200 0.038 0.000 0.976 35 S CB -3.051 60.164 63.200 0.025 0.000 0.922 35 S HN 1.931 nan 8.310 nan 0.000 0.503 36 S N 0.155 115.883 115.700 0.046 0.000 2.455 36 S HA 0.368 4.838 4.470 0.000 0.000 0.278 36 S C 0.184 174.813 174.600 0.048 0.000 1.216 36 S CA -0.823 57.402 58.200 0.042 0.000 1.055 36 S CB 0.693 63.917 63.200 0.040 0.000 0.939 36 S HN 0.452 nan 8.310 nan 0.000 0.494 37 K N 3.955 124.378 120.400 0.039 0.000 1.925 37 K HA 0.036 4.356 4.320 0.000 0.000 0.216 37 K C 0.664 177.298 176.600 0.056 0.000 1.159 37 K CA -0.234 56.078 56.287 0.042 0.000 1.219 37 K CB -0.247 32.269 32.500 0.027 0.000 1.143 37 K HN 0.550 nan 8.250 nan 0.000 0.258 38 L N 0.619 121.891 121.223 0.081 0.000 2.460 38 L HA 0.048 4.388 4.340 0.000 0.000 0.166 38 L C 0.548 177.494 176.870 0.127 0.000 1.296 38 L CA 1.206 56.102 54.840 0.092 0.000 2.800 38 L CB -0.361 41.756 42.059 0.097 0.000 2.761 38 L HN 0.727 nan 8.230 nan 0.000 0.936 39 S N -1.229 114.590 115.700 0.199 0.000 2.692 39 S HA -0.010 4.460 4.470 0.000 0.000 0.857 39 S C -1.161 173.526 174.600 0.144 0.000 0.784 39 S CA -0.252 58.125 58.200 0.295 0.000 1.577 39 S CB -1.142 62.183 63.200 0.208 0.000 1.136 39 S HN 0.437 nan 8.310 nan 0.000 0.267 40 L N 4.073 125.356 121.223 0.100 0.000 2.479 40 L HA 0.706 5.046 4.340 0.000 0.000 0.255 40 L C 0.755 177.638 176.870 0.022 0.000 1.026 40 L CA -0.578 54.280 54.840 0.030 0.000 0.842 40 L CB 2.335 44.381 42.059 -0.021 0.000 1.444 40 L HN 0.840 nan 8.230 nan 0.000 0.409 41 S N 0.123 115.832 115.700 0.016 0.000 2.598 41 S HA 0.509 4.979 4.470 0.000 0.000 0.267 41 S C 0.226 174.820 174.600 -0.011 0.000 1.189 41 S CA -0.754 57.455 58.200 0.015 0.000 1.010 41 S CB 0.501 63.712 63.200 0.018 0.000 1.084 41 S HN 0.547 nan 8.310 nan 0.000 0.541 42 R N -0.172 120.325 120.500 -0.005 0.000 2.861 42 R HA 0.291 4.631 4.340 0.000 0.000 0.268 42 R C 0.404 176.692 176.300 -0.019 0.000 1.027 42 R CA 0.766 56.858 56.100 -0.013 0.000 1.163 42 R CB -0.547 29.751 30.300 -0.004 0.000 1.060 42 R HN 0.829 nan 8.270 nan 0.000 0.483 43 T N -0.241 114.300 114.554 -0.022 0.000 4.331 43 T HA -0.120 4.230 4.350 0.000 0.000 0.323 43 T C -0.344 174.339 174.700 -0.028 0.000 0.836 43 T CA 1.357 63.444 62.100 -0.021 0.000 1.985 43 T CB -1.051 67.809 68.868 -0.014 0.000 1.919 43 T HN 0.739 nan 8.240 nan 0.000 0.905 44 D N -0.759 119.616 120.400 -0.040 0.000 2.535 44 D HA 0.514 5.154 4.640 0.000 0.000 0.229 44 D C 1.632 177.896 176.300 -0.060 0.000 1.238 44 D CA 0.565 54.536 54.000 -0.048 0.000 0.824 44 D CB 0.534 41.301 40.800 -0.056 0.000 1.045 44 D HN 0.602 nan 8.370 nan 0.000 0.500 45 A N 0.301 123.089 122.820 -0.054 0.000 5.138 45 A HA -0.325 3.995 4.320 0.000 0.000 0.356 45 A C 0.493 178.031 177.584 -0.077 0.000 1.635 45 A CA 1.751 53.756 52.037 -0.054 0.000 0.691 45 A CB -0.774 18.202 19.000 -0.040 0.000 1.508 45 A HN 0.349 nan 8.150 nan 0.000 0.410 46 V N -0.874 118.999 119.914 -0.069 0.000 2.739 46 V HA 0.717 4.837 4.120 0.000 0.000 0.293 46 V C -0.259 175.801 176.094 -0.058 0.000 1.199 46 V CA 0.195 62.446 62.300 -0.081 0.000 0.931 46 V CB 1.509 33.295 31.823 -0.063 0.000 1.052 46 V HN 1.108 nan 8.190 nan 0.000 0.441 47 R N 1.669 122.132 120.500 -0.061 0.000 2.829 47 R HA 0.652 4.992 4.340 0.000 0.000 0.283 47 R C -1.517 174.759 176.300 -0.040 0.000 1.013 47 R CA -0.389 55.682 56.100 -0.048 0.000 0.848 47 R CB 1.507 31.775 30.300 -0.054 0.000 1.291 47 R HN 0.795 nan 8.270 nan 0.000 0.496 48 C N 0.341 119.615 119.300 -0.043 0.000 2.803 48 C HA 0.597 5.057 4.460 0.000 0.000 0.389 48 C C -0.869 174.098 174.990 -0.038 0.000 1.433 48 C CA -0.662 58.342 59.018 -0.023 0.000 1.714 48 C CB 1.568 29.310 27.740 0.004 0.000 2.106 48 C HN 0.558 nan 8.230 nan 0.000 0.480 49 K N 2.111 122.498 120.400 -0.021 0.000 2.250 49 K HA 0.253 4.573 4.320 0.000 0.000 0.285 49 K C 0.081 176.660 176.600 -0.035 0.000 1.097 49 K CA 0.844 57.117 56.287 -0.023 0.000 0.913 49 K CB 0.341 32.837 32.500 -0.007 0.000 1.179 49 K HN 0.793 nan 8.250 nan 0.000 0.462 50 D N 0.108 120.476 120.400 -0.055 0.000 2.154 50 D HA -0.189 4.451 4.640 0.000 0.000 0.165 50 D C -0.583 175.638 176.300 -0.132 0.000 1.405 50 D CA 1.332 55.292 54.000 -0.067 0.000 1.308 50 D CB -0.834 39.945 40.800 -0.036 0.000 1.265 50 D HN 0.522 nan 8.370 nan 0.000 0.498 51 C N 1.757 120.961 119.300 -0.160 0.000 2.183 51 C HA 0.582 5.042 4.460 0.000 0.000 0.409 51 C C 1.944 176.657 174.990 -0.461 0.000 1.022 51 C CA -0.026 58.762 59.018 -0.384 0.000 1.367 51 C CB -0.751 26.933 27.740 -0.094 0.000 1.650 51 C HN 0.508 nan 8.230 nan 0.000 0.499 52 G N 1.754 110.279 108.800 -0.458 0.000 3.028 52 G HA2 -0.061 3.899 3.960 0.000 0.000 0.205 52 G HA3 -0.061 3.899 3.960 0.000 0.000 0.205 52 G C 0.500 175.274 174.900 -0.211 0.000 1.182 52 G CA 0.020 44.964 45.100 -0.259 0.000 0.860 52 G HN 0.827 nan 8.290 nan 0.000 0.507 53 H N 0.622 119.690 119.070 -0.004 0.000 3.145 53 H HA 0.131 4.687 4.556 0.000 0.000 0.263 53 H C 0.691 176.015 175.328 -0.007 0.000 1.057 53 H CA -0.018 56.029 56.048 -0.003 0.000 1.477 53 H CB 0.453 30.216 29.762 0.002 0.000 1.529 53 H HN 0.199 nan 8.280 nan 0.000 0.508 54 R N 3.564 124.116 120.500 0.086 0.000 4.054 54 R HA 0.066 4.406 4.340 0.000 0.000 0.227 54 R C 1.367 177.691 176.300 0.038 0.000 1.902 54 R CA 0.025 56.147 56.100 0.036 0.000 1.590 54 R CB -0.368 29.942 30.300 0.016 0.000 1.245 54 R HN 0.631 nan 8.270 nan 0.000 0.647 55 I N -3.060 117.547 120.570 0.062 0.000 3.649 55 I HA 0.189 4.359 4.170 0.000 0.000 0.234 55 I C 0.106 176.253 176.117 0.050 0.000 1.053 55 I CA -0.381 60.948 61.300 0.050 0.000 1.538 55 I CB -0.103 37.927 38.000 0.050 0.000 1.445 55 I HN -0.035 nan 8.210 nan 0.000 0.464 56 L N 2.226 123.491 121.223 0.071 0.000 2.041 56 L HA -0.123 4.217 4.340 0.000 0.000 0.469 56 L C -0.926 176.031 176.870 0.144 0.000 1.003 56 L CA 0.026 54.930 54.840 0.107 0.000 1.241 56 L CB -0.970 41.128 42.059 0.065 0.000 1.215 56 L HN 0.384 nan 8.230 nan 0.000 0.624 57 L N 3.462 124.773 121.223 0.147 0.000 2.334 57 L HA 0.455 4.795 4.340 0.000 0.000 0.270 57 L C 0.910 177.847 176.870 0.112 0.000 1.018 57 L CA -0.689 54.218 54.840 0.110 0.000 0.811 57 L CB 1.609 43.705 42.059 0.060 0.000 1.271 57 L HN 0.511 nan 8.230 nan 0.000 0.443 58 K N 1.985 122.405 120.400 0.034 0.000 3.006 58 K HA 0.262 4.582 4.320 0.000 0.000 0.262 58 K C 0.576 177.099 176.600 -0.129 0.000 1.289 58 K CA 0.303 56.521 56.287 -0.114 0.000 1.245 58 K CB -0.201 32.237 32.500 -0.104 0.000 1.614 58 K HN 0.787 nan 8.250 nan 0.000 0.322 59 A N 0.893 123.661 122.820 -0.087 0.000 5.468 59 A HA -0.334 3.986 4.320 0.000 0.000 0.338 59 A C 0.613 178.170 177.584 -0.045 0.000 1.722 59 A CA 1.971 53.970 52.037 -0.063 0.000 0.740 59 A CB -0.591 18.351 19.000 -0.096 0.000 1.424 59 A HN 0.694 nan 8.150 nan 0.000 0.408 60 R N -2.830 117.643 120.500 -0.045 0.000 3.416 60 R HA 0.709 5.049 4.340 0.000 0.000 0.236 60 R C -0.852 175.429 176.300 -0.031 0.000 1.576 60 R CA 0.322 56.407 56.100 -0.026 0.000 1.011 60 R CB 0.912 31.206 30.300 -0.009 0.000 1.670 60 R HN 0.957 nan 8.270 nan 0.000 0.519 61 T N 0.305 114.850 114.554 -0.015 0.000 2.893 61 T HA 0.354 4.704 4.350 0.000 0.000 0.291 61 T C -0.135 174.560 174.700 -0.009 0.000 1.028 61 T CA -0.776 61.315 62.100 -0.016 0.000 0.995 61 T CB 1.884 70.747 68.868 -0.010 0.000 1.051 61 T HN 0.508 nan 8.240 nan 0.000 0.470 62 K N 0.950 121.342 120.400 -0.013 0.000 2.211 62 K HA 0.039 4.359 4.320 0.000 0.000 0.201 62 K C 2.134 178.731 176.600 -0.006 0.000 1.052 62 K CA 0.239 56.520 56.287 -0.009 0.000 0.973 62 K CB 0.172 32.665 32.500 -0.012 0.000 0.766 62 K HN 0.469 nan 8.250 nan 0.000 0.466 63 R N 1.869 122.363 120.500 -0.009 0.000 2.357 63 R HA 0.048 4.388 4.340 0.000 0.000 0.202 63 R C -0.183 176.112 176.300 -0.008 0.000 1.047 63 R CA 0.117 56.210 56.100 -0.011 0.000 1.034 63 R CB -0.991 29.299 30.300 -0.017 0.000 0.875 63 R HN -0.006 nan 8.270 nan 0.000 0.473 64 L N 0.235 121.460 121.223 0.003 0.000 1.389 64 L HA -0.224 4.116 4.340 0.000 0.000 0.378 64 L C -0.389 176.481 176.870 0.001 0.000 1.004 64 L CA 0.193 55.043 54.840 0.017 0.000 1.186 64 L CB -0.599 41.473 42.059 0.022 0.000 0.120 64 L HN -0.047 nan 8.230 nan 0.000 0.327 65 V N 1.827 121.754 119.914 0.021 0.000 2.612 65 V HA 0.469 4.589 4.120 0.000 0.000 0.301 65 V C 0.193 176.231 176.094 -0.093 0.000 1.046 65 V CA -0.510 61.739 62.300 -0.085 0.000 0.946 65 V CB 1.575 33.309 31.823 -0.148 0.000 1.003 65 V HN 0.736 nan 8.190 nan 0.000 0.459 66 Q N 1.605 121.259 119.800 -0.243 0.000 2.235 66 Q HA 0.620 4.960 4.340 0.000 0.000 0.256 66 Q C -1.966 173.804 176.000 -0.383 0.000 0.951 66 Q CA -0.465 55.247 55.803 -0.151 0.000 0.890 66 Q CB 1.537 30.214 28.738 -0.101 0.000 1.279 66 Q HN 0.660 nan 8.270 nan 0.000 0.444 67 F N 1.372 121.320 119.950 -0.003 0.000 2.551 67 F HA 0.263 4.790 4.527 0.000 0.000 0.316 67 F C -0.559 175.239 175.800 -0.002 0.000 1.089 67 F CA -0.989 57.010 58.000 -0.003 0.000 0.915 67 F CB 1.847 40.845 39.000 -0.003 0.000 1.186 67 F HN 0.495 nan 8.300 nan 0.000 0.456 68 E N 1.155 121.460 120.200 0.175 0.000 2.324 68 E HA 0.382 4.732 4.350 0.000 0.000 0.271 68 E C 0.408 177.081 176.600 0.121 0.000 1.028 68 E CA -0.095 56.367 56.400 0.103 0.000 0.890 68 E CB 0.990 30.732 29.700 0.071 0.000 1.004 68 E HN 0.634 nan 8.360 nan 0.000 0.431 69 A N 4.156 127.024 122.820 0.079 0.000 2.168 69 A HA -0.048 4.272 4.320 0.000 0.000 0.215 69 A C 0.919 178.527 177.584 0.041 0.000 1.152 69 A CA 0.497 52.569 52.037 0.057 0.000 0.716 69 A CB -0.134 18.890 19.000 0.039 0.000 0.794 69 A HN 0.476 nan 8.150 nan 0.000 0.465 70 R N 0.000 120.525 120.500 0.041 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.118 56.100 0.030 0.000 0.921 70 R CB 0.000 30.316 30.300 0.027 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535