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 3hoz_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 0.000 177.577 177.584 -0.012 0.000 1.274 25 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 25 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 26 T N -0.228 114.319 114.554 -0.012 0.000 0.541 26 T HA -0.022 4.328 4.350 0.000 0.000 0.774 26 T C 0.239 174.925 174.700 -0.024 0.000 0.992 26 T CA 1.699 63.788 62.100 -0.018 0.000 4.077 26 T CB -0.647 68.206 68.868 -0.024 0.000 2.303 26 T HN 2.267 nan 8.240 nan 0.000 0.398 27 L N -2.204 118.997 121.223 -0.036 0.000 2.561 27 L HA 0.716 5.056 4.340 0.000 0.000 0.258 27 L C 0.430 177.244 176.870 -0.093 0.000 0.731 27 L CA -0.522 54.289 54.840 -0.049 0.000 1.211 27 L CB 0.840 42.887 42.059 -0.019 0.000 1.633 27 L HN 0.754 nan 8.230 nan 0.000 0.368 28 K N -1.945 118.398 120.400 -0.095 0.000 2.977 28 K HA 0.250 4.570 4.320 0.000 0.000 0.272 28 K C -0.655 175.958 176.600 0.022 0.000 2.836 28 K CA -0.061 56.120 56.287 -0.177 0.000 1.566 28 K CB 0.034 32.228 32.500 -0.509 0.000 3.066 28 K HN 0.501 nan 8.250 nan 0.000 0.372 29 Y N 1.092 121.396 120.300 0.006 0.000 2.565 29 Y HA 0.637 5.187 4.550 -0.000 0.000 0.325 29 Y C 0.585 176.489 175.900 0.006 0.000 1.221 29 Y CA -1.286 56.818 58.100 0.006 0.000 1.316 29 Y CB 1.267 39.731 38.460 0.007 0.000 1.404 29 Y HN 0.045 nan 8.280 nan 0.000 0.527 30 I N -0.235 120.447 120.570 0.186 0.000 3.181 30 I HA 0.207 4.377 4.170 0.000 0.000 0.311 30 I C -1.507 174.645 176.117 0.058 0.000 1.287 30 I CA -0.863 60.492 61.300 0.093 0.000 0.958 30 I CB 2.366 40.403 38.000 0.062 0.000 1.294 30 I HN 0.530 nan 8.210 nan 0.000 0.467 31 C N 2.079 121.401 119.300 0.036 0.000 2.295 31 C HA 0.685 5.145 4.460 0.000 0.000 0.331 31 C C 1.643 176.625 174.990 -0.013 0.000 1.280 31 C CA 0.012 59.041 59.018 0.018 0.000 1.746 31 C CB 0.297 28.051 27.740 0.024 0.000 2.328 31 C HN 0.939 nan 8.230 nan 0.000 0.521 32 A N 4.145 126.943 122.820 -0.035 0.000 1.948 32 A HA -0.121 4.199 4.320 0.000 0.000 0.220 32 A C 1.790 179.317 177.584 -0.095 0.000 1.177 32 A CA 2.299 54.297 52.037 -0.065 0.000 0.636 32 A CB -0.231 18.720 19.000 -0.082 0.000 0.815 32 A HN 0.930 nan 8.150 nan 0.000 0.449 33 E N -0.991 119.126 120.200 -0.138 0.000 2.075 33 E HA 0.029 4.379 4.350 0.000 0.000 0.193 33 E C 1.610 178.172 176.600 -0.063 0.000 0.950 33 E CA 0.883 57.198 56.400 -0.143 0.000 0.859 33 E CB -0.674 28.864 29.700 -0.271 0.000 0.846 33 E HN 0.669 nan 8.360 nan 0.000 0.467 34 C N 2.692 121.971 119.300 -0.034 0.000 2.694 34 C HA 0.348 4.808 4.460 0.000 0.000 0.455 34 C C 0.485 175.477 174.990 0.004 0.000 1.293 34 C CA -1.178 57.839 59.018 -0.001 0.000 1.614 34 C CB -2.413 25.341 27.740 0.024 0.000 2.015 34 C HN 0.249 nan 8.230 nan 0.000 0.608 35 S N 1.430 117.127 115.700 -0.005 0.000 4.176 35 S HA 0.099 4.569 4.470 0.000 0.000 0.501 35 S C 0.210 174.817 174.600 0.012 0.000 0.996 35 S CA 0.913 59.115 58.200 0.003 0.000 1.361 35 S CB -1.068 62.132 63.200 -0.001 0.000 0.860 35 S HN 1.697 nan 8.310 nan 0.000 0.534 36 S N 2.017 117.730 115.700 0.021 0.000 2.680 36 S HA 0.403 4.873 4.470 0.000 0.000 0.262 36 S C -0.556 174.063 174.600 0.031 0.000 1.138 36 S CA -1.356 56.858 58.200 0.023 0.000 1.072 36 S CB 0.710 63.924 63.200 0.023 0.000 1.097 36 S HN 0.725 nan 8.310 nan 0.000 0.468 37 K N 1.938 122.355 120.400 0.027 0.000 2.579 37 K HA 0.025 4.345 4.320 0.000 0.000 0.277 37 K C -0.157 176.461 176.600 0.030 0.000 0.985 37 K CA 0.126 56.431 56.287 0.028 0.000 1.088 37 K CB 0.087 32.595 32.500 0.013 0.000 0.836 37 K HN 0.522 nan 8.250 nan 0.000 0.487 38 L N 0.886 122.132 121.223 0.039 0.000 3.054 38 L HA 0.401 4.741 4.340 0.000 0.000 0.223 38 L C -0.396 176.469 176.870 -0.008 0.000 1.669 38 L CA 0.843 55.705 54.840 0.037 0.000 2.378 38 L CB 0.499 42.606 42.059 0.080 0.000 2.242 38 L HN 0.939 nan 8.230 nan 0.000 0.692 39 S N -1.559 114.148 115.700 0.012 0.000 3.913 39 S HA 0.149 4.619 4.470 0.000 0.000 0.694 39 S C -0.887 173.678 174.600 -0.060 0.000 1.028 39 S CA 0.268 58.379 58.200 -0.149 0.000 1.147 39 S CB -1.076 61.924 63.200 -0.333 0.000 0.491 39 S HN 0.959 nan 8.310 nan 0.000 0.680 40 L N -0.024 121.143 121.223 -0.093 0.000 2.827 40 L HA 0.503 4.843 4.340 0.000 0.000 0.315 40 L C -0.301 176.558 176.870 -0.018 0.000 0.769 40 L CA -0.395 54.429 54.840 -0.026 0.000 1.120 40 L CB 0.696 42.772 42.059 0.029 0.000 1.712 40 L HN 0.789 nan 8.230 nan 0.000 0.343 41 S N -1.426 114.284 115.700 0.017 0.000 2.998 41 S HA 0.575 5.045 4.470 0.000 0.000 0.307 41 S C -1.072 173.557 174.600 0.049 0.000 1.063 41 S CA -0.830 57.388 58.200 0.029 0.000 0.895 41 S CB 1.398 64.603 63.200 0.008 0.000 1.362 41 S HN 0.400 nan 8.310 nan 0.000 0.657 42 R N 1.614 122.137 120.500 0.039 0.000 2.585 42 R HA 0.189 4.529 4.340 0.000 0.000 0.275 42 R C -0.132 176.186 176.300 0.029 0.000 1.018 42 R CA 0.768 56.890 56.100 0.036 0.000 1.072 42 R CB -0.431 29.885 30.300 0.027 0.000 0.953 42 R HN 0.720 nan 8.270 nan 0.000 0.419 43 T N 1.345 115.916 114.554 0.029 0.000 3.795 43 T HA -0.138 4.212 4.350 0.000 0.000 0.370 43 T C -0.207 174.507 174.700 0.024 0.000 0.761 43 T CA 1.120 63.234 62.100 0.023 0.000 1.923 43 T CB -1.017 67.861 68.868 0.017 0.000 1.795 43 T HN 0.735 nan 8.240 nan 0.000 0.762 44 D N 0.433 120.853 120.400 0.033 0.000 2.501 44 D HA 0.472 5.112 4.640 0.000 0.000 0.226 44 D C 0.977 177.298 176.300 0.034 0.000 1.198 44 D CA 0.751 54.771 54.000 0.032 0.000 0.830 44 D CB 0.464 41.287 40.800 0.039 0.000 1.014 44 D HN 1.043 nan 8.370 nan 0.000 0.496 45 A N -0.413 122.426 122.820 0.030 0.000 2.436 45 A HA -0.208 4.112 4.320 0.000 0.000 0.686 45 A C 0.397 178.003 177.584 0.035 0.000 0.139 45 A CA 0.038 52.091 52.037 0.026 0.000 0.026 45 A CB -0.675 18.338 19.000 0.022 0.000 3.974 45 A HN 0.102 nan 8.150 nan 0.000 0.548 46 V N 3.598 123.528 119.914 0.027 0.000 3.063 46 V HA 0.204 4.324 4.120 0.000 0.000 0.379 46 V C 1.144 177.255 176.094 0.028 0.000 1.310 46 V CA 0.730 63.046 62.300 0.027 0.000 1.333 46 V CB -1.153 30.673 31.823 0.005 0.000 1.331 46 V HN 0.706 nan 8.190 nan 0.000 0.527 47 R N -0.588 119.933 120.500 0.035 0.000 2.843 47 R HA 0.642 4.982 4.340 0.000 0.000 0.232 47 R C -0.579 175.751 176.300 0.049 0.000 1.305 47 R CA -0.514 55.608 56.100 0.037 0.000 1.096 47 R CB 1.555 31.870 30.300 0.025 0.000 1.455 47 R HN 0.390 nan 8.270 nan 0.000 0.520 48 C N 0.610 119.940 119.300 0.051 0.000 2.401 48 C HA 0.381 4.841 4.460 0.000 0.000 0.356 48 C C -0.334 174.682 174.990 0.042 0.000 1.192 48 C CA -0.796 58.254 59.018 0.054 0.000 2.028 48 C CB 0.838 28.617 27.740 0.064 0.000 2.344 48 C HN 0.534 nan 8.230 nan 0.000 0.525 49 K N 3.600 124.023 120.400 0.039 0.000 2.278 49 K HA 0.279 4.599 4.320 0.000 0.000 0.237 49 K C -0.218 176.399 176.600 0.028 0.000 1.229 49 K CA 0.639 56.943 56.287 0.029 0.000 1.155 49 K CB 0.021 32.536 32.500 0.025 0.000 1.590 49 K HN 0.884 nan 8.250 nan 0.000 0.290 50 D N -0.949 119.468 120.400 0.029 0.000 2.301 50 D HA -0.160 4.480 4.640 0.000 0.000 0.259 50 D C -0.925 175.397 176.300 0.037 0.000 0.431 50 D CA 0.054 54.072 54.000 0.030 0.000 1.303 50 D CB -0.622 40.198 40.800 0.032 0.000 1.842 50 D HN 0.373 nan 8.370 nan 0.000 0.707 51 C N 2.605 121.942 119.300 0.061 0.000 2.651 51 C HA 0.614 5.074 4.460 0.000 0.000 0.410 51 C C 2.193 177.224 174.990 0.069 0.000 1.372 51 C CA 0.386 59.461 59.018 0.095 0.000 1.707 51 C CB -0.154 27.701 27.740 0.191 0.000 2.501 51 C HN 0.542 nan 8.230 nan 0.000 0.598 52 G N 2.015 110.817 108.800 0.003 0.000 2.418 52 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 52 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 52 G C 0.779 175.692 174.900 0.022 0.000 1.158 52 G CA 0.187 45.278 45.100 -0.014 0.000 0.771 52 G HN 0.923 nan 8.290 nan 0.000 0.545 53 H N 1.376 120.447 119.070 0.003 0.000 2.488 53 H HA -0.107 4.449 4.556 0.000 0.000 0.279 53 H C 0.960 176.287 175.328 -0.002 0.000 0.648 53 H CA 0.704 56.752 56.048 0.000 0.000 1.242 53 H CB -0.269 29.494 29.762 0.001 0.000 1.398 53 H HN 0.468 nan 8.280 nan 0.000 0.524 54 R N 3.002 123.553 120.500 0.085 0.000 2.487 54 R HA -0.049 4.291 4.340 0.000 0.000 0.211 54 R C 1.885 178.206 176.300 0.035 0.000 1.354 54 R CA 0.300 56.428 56.100 0.046 0.000 1.276 54 R CB -0.219 30.093 30.300 0.020 0.000 0.935 54 R HN 0.467 nan 8.270 nan 0.000 0.483 55 I N -1.630 118.968 120.570 0.048 0.000 3.716 55 I HA 0.147 4.317 4.170 0.000 0.000 0.229 55 I C 0.640 176.742 176.117 -0.025 0.000 1.022 55 I CA 0.184 61.489 61.300 0.009 0.000 1.503 55 I CB -0.756 37.249 38.000 0.008 0.000 1.378 55 I HN 0.132 nan 8.210 nan 0.000 0.449 56 L N 0.527 121.738 121.223 -0.021 0.000 1.096 56 L HA -0.157 4.183 4.340 0.000 0.000 0.399 56 L C -0.686 176.135 176.870 -0.081 0.000 1.003 56 L CA -0.059 54.756 54.840 -0.042 0.000 1.217 56 L CB -0.732 41.283 42.059 -0.073 0.000 0.817 56 L HN 0.411 nan 8.230 nan 0.000 0.447 57 L N 2.825 124.023 121.223 -0.041 0.000 2.491 57 L HA 0.541 4.881 4.340 0.000 0.000 0.264 57 L C 0.935 177.803 176.870 -0.002 0.000 1.053 57 L CA -0.616 54.203 54.840 -0.036 0.000 0.858 57 L CB 1.056 43.111 42.059 -0.006 0.000 1.519 57 L HN 0.576 nan 8.230 nan 0.000 0.508 58 K N 0.260 120.682 120.400 0.037 0.000 2.438 58 K HA 0.390 4.710 4.320 0.000 0.000 0.205 58 K C -0.431 176.257 176.600 0.147 0.000 1.033 58 K CA 0.157 56.529 56.287 0.141 0.000 1.089 58 K CB 0.713 33.274 32.500 0.101 0.000 0.857 58 K HN 0.673 nan 8.250 nan 0.000 0.522 59 A N 1.681 124.558 122.820 0.095 0.000 2.422 59 A HA -0.239 4.081 4.320 0.000 0.000 0.669 59 A C 0.159 177.778 177.584 0.060 0.000 0.551 59 A CA 0.651 52.730 52.037 0.070 0.000 0.690 59 A CB -0.567 18.475 19.000 0.070 0.000 3.744 59 A HN 0.656 nan 8.150 nan 0.000 0.538 60 R N 0.601 121.128 120.500 0.045 0.000 3.251 60 R HA 0.203 4.543 4.340 0.000 0.000 0.284 60 R C 0.530 176.855 176.300 0.042 0.000 1.053 60 R CA 1.243 57.370 56.100 0.044 0.000 1.173 60 R CB -0.005 30.319 30.300 0.039 0.000 1.144 60 R HN 0.908 nan 8.270 nan 0.000 0.529 61 T N 0.592 115.171 114.554 0.041 0.000 2.944 61 T HA 0.224 4.574 4.350 0.000 0.000 0.284 61 T C 0.849 175.566 174.700 0.028 0.000 1.010 61 T CA -0.831 61.289 62.100 0.033 0.000 1.025 61 T CB 1.639 70.526 68.868 0.032 0.000 1.079 61 T HN 0.437 nan 8.240 nan 0.000 0.516 62 K N 0.553 120.965 120.400 0.020 0.000 2.031 62 K HA 0.037 4.357 4.320 0.000 0.000 0.205 62 K C 0.516 177.127 176.600 0.019 0.000 1.049 62 K CA 0.771 57.067 56.287 0.016 0.000 0.939 62 K CB -0.017 32.489 32.500 0.009 0.000 0.717 62 K HN 0.423 nan 8.250 nan 0.000 0.438 63 R N 2.109 122.620 120.500 0.018 0.000 2.494 63 R HA -0.026 4.314 4.340 0.000 0.000 0.291 63 R C -0.191 176.126 176.300 0.028 0.000 0.953 63 R CA 0.105 56.215 56.100 0.017 0.000 1.098 63 R CB -0.165 30.141 30.300 0.011 0.000 0.911 63 R HN 0.121 nan 8.270 nan 0.000 0.407 64 L N 4.099 125.340 121.223 0.029 0.000 2.319 64 L HA 0.201 4.541 4.340 0.000 0.000 0.280 64 L C 0.363 177.263 176.870 0.051 0.000 1.099 64 L CA -0.801 54.067 54.840 0.048 0.000 0.828 64 L CB 0.957 43.041 42.059 0.043 0.000 1.150 64 L HN 0.422 nan 8.230 nan 0.000 0.442 65 V N 1.158 121.128 119.914 0.093 0.000 2.509 65 V HA 0.440 4.560 4.120 0.000 0.000 0.284 65 V C -0.204 175.969 176.094 0.131 0.000 1.047 65 V CA -0.737 61.600 62.300 0.062 0.000 0.952 65 V CB 1.354 33.235 31.823 0.097 0.000 0.988 65 V HN 0.903 nan 8.190 nan 0.000 0.469 66 Q N 2.452 122.225 119.800 -0.045 0.000 2.248 66 Q HA 0.677 5.017 4.340 0.000 0.000 0.263 66 Q C -2.016 173.922 176.000 -0.103 0.000 1.007 66 Q CA -0.670 55.175 55.803 0.070 0.000 0.877 66 Q CB 1.994 30.742 28.738 0.016 0.000 1.315 66 Q HN 0.755 nan 8.270 nan 0.000 0.454 67 F N 0.827 120.778 119.950 0.001 0.000 2.578 67 F HA 0.295 4.822 4.527 -0.000 0.000 0.311 67 F C -0.501 175.299 175.800 0.001 0.000 1.094 67 F CA -1.006 56.995 58.000 0.001 0.000 0.923 67 F CB 1.698 40.698 39.000 0.001 0.000 1.230 67 F HN 0.520 nan 8.300 nan 0.000 0.450 68 E N 0.602 120.899 120.200 0.163 0.000 2.408 68 E HA 0.455 4.805 4.350 0.000 0.000 0.259 68 E C -0.041 176.627 176.600 0.113 0.000 1.110 68 E CA -0.061 56.397 56.400 0.096 0.000 0.929 68 E CB 0.522 30.258 29.700 0.061 0.000 0.971 68 E HN 0.616 nan 8.360 nan 0.000 0.438 69 A N 1.650 124.512 122.820 0.070 0.000 2.594 69 A HA 0.267 4.587 4.320 0.000 0.000 0.287 69 A C -0.047 177.559 177.584 0.036 0.000 1.227 69 A CA -0.365 51.704 52.037 0.054 0.000 0.952 69 A CB -0.010 19.014 19.000 0.039 0.000 1.161 69 A HN 0.337 nan 8.150 nan 0.000 0.524 70 R N 0.000 120.523 120.500 0.038 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.116 56.100 0.026 0.000 0.921 70 R CB 0.000 30.314 30.300 0.023 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535