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 2nvq_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 0.000 177.581 177.584 -0.004 0.000 1.274 25 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 25 A CB 0.000 19.000 19.000 0.000 0.000 0.831 26 T N 2.957 117.508 114.554 -0.006 0.000 2.754 26 T HA 0.353 4.709 4.350 0.011 0.000 0.282 26 T C 0.698 175.388 174.700 -0.018 0.000 0.923 26 T CA 0.393 62.486 62.100 -0.013 0.000 1.164 26 T CB -0.517 68.344 68.868 -0.012 0.000 0.873 26 T HN 0.448 nan 8.240 nan 0.000 0.537 27 L N 3.655 124.861 121.223 -0.029 0.000 2.485 27 L HA 0.241 4.588 4.340 0.011 0.000 0.275 27 L C 1.399 178.217 176.870 -0.087 0.000 1.207 27 L CA -0.125 54.688 54.840 -0.045 0.000 0.855 27 L CB 0.259 42.290 42.059 -0.047 0.000 1.114 27 L HN 0.516 nan 8.230 nan 0.000 0.485 28 K N 1.886 122.221 120.400 -0.108 0.000 2.638 28 K HA 0.282 4.608 4.320 0.011 0.000 0.207 28 K C -0.345 175.907 176.600 -0.581 0.000 1.429 28 K CA 0.386 56.508 56.287 -0.275 0.000 0.957 28 K CB 0.589 33.036 32.500 -0.087 0.000 1.733 28 K HN 0.406 nan 8.250 nan 0.000 0.474 29 Y N -0.309 119.996 120.300 0.008 0.000 2.698 29 Y HA 0.563 5.114 4.550 0.003 0.000 0.332 29 Y C -0.263 175.643 175.900 0.010 0.000 1.119 29 Y CA -1.020 57.085 58.100 0.009 0.000 1.109 29 Y CB 1.701 40.168 38.460 0.010 0.000 1.308 29 Y HN -0.157 nan 8.280 nan 0.000 0.499 30 I N 0.873 121.555 120.570 0.187 0.000 2.722 30 I HA 0.284 4.460 4.170 0.011 0.000 0.295 30 I C -1.112 175.059 176.117 0.090 0.000 1.161 30 I CA -0.905 60.456 61.300 0.103 0.000 1.032 30 I CB 2.034 40.072 38.000 0.063 0.000 1.244 30 I HN 0.688 nan 8.210 nan 0.000 0.421 31 c N 4.833 123.470 118.600 0.062 0.000 2.566 31 c HA 0.534 5.110 4.570 0.011 0.000 0.393 31 c C 1.750 175.861 174.090 0.035 0.000 1.309 31 c CA 0.010 56.369 56.329 0.049 0.000 1.801 31 c CB 0.049 42.583 42.510 0.039 0.000 2.493 31 c HN 0.976 nan 8.230 nan 0.000 0.575 32 A N 3.281 126.125 122.820 0.041 0.000 2.019 32 A HA -0.112 4.214 4.320 0.011 0.000 0.219 32 A C 2.271 179.853 177.584 -0.002 0.000 1.164 32 A CA 1.922 53.977 52.037 0.029 0.000 0.644 32 A CB -0.518 18.509 19.000 0.045 0.000 0.805 32 A HN 1.006 nan 8.150 nan 0.000 0.449 33 E N -0.781 119.397 120.200 -0.036 0.000 2.060 33 E HA -0.128 4.228 4.350 0.011 0.000 0.189 33 E C 1.700 178.257 176.600 -0.072 0.000 0.974 33 E CA 1.339 57.679 56.400 -0.100 0.000 0.808 33 E CB -0.050 29.488 29.700 -0.269 0.000 0.768 33 E HN 0.698 nan 8.360 nan 0.000 0.453 34 C N -0.599 118.670 119.300 -0.051 0.000 3.104 34 C HA 0.470 4.936 4.460 0.011 0.000 0.284 34 C C 1.089 176.072 174.990 -0.012 0.000 1.326 34 C CA 0.148 59.145 59.018 -0.035 0.000 1.725 34 C CB -0.515 27.204 27.740 -0.036 0.000 2.156 34 C HN 0.356 nan 8.230 nan 0.000 0.638 35 S N 0.817 116.515 115.700 -0.004 0.000 3.257 35 S HA -0.210 4.267 4.470 0.011 0.000 0.300 35 S C 0.479 175.087 174.600 0.013 0.000 1.275 35 S CA 1.183 59.387 58.200 0.006 0.000 1.023 35 S CB -1.911 61.290 63.200 0.002 0.000 1.180 35 S HN 1.129 nan 8.310 nan 0.000 0.660 36 S N 1.466 117.175 115.700 0.016 0.000 2.516 36 S HA 0.203 4.679 4.470 0.011 0.000 0.282 36 S C 0.158 174.778 174.600 0.033 0.000 1.286 36 S CA -0.207 58.006 58.200 0.021 0.000 1.066 36 S CB 0.305 63.517 63.200 0.020 0.000 0.884 36 S HN 0.318 nan 8.310 nan 0.000 0.491 37 K N 4.264 124.682 120.400 0.030 0.000 2.351 37 K HA 0.169 4.495 4.320 0.011 0.000 0.287 37 K C -0.536 176.095 176.600 0.050 0.000 1.068 37 K CA 0.091 56.400 56.287 0.037 0.000 0.998 37 K CB 0.162 32.675 32.500 0.023 0.000 0.968 37 K HN 0.494 nan 8.250 nan 0.000 0.464 38 L N 1.127 122.399 121.223 0.081 0.000 2.260 38 L HA 0.477 4.823 4.340 0.011 0.000 0.265 38 L C -0.281 176.678 176.870 0.148 0.000 1.015 38 L CA -0.361 54.539 54.840 0.099 0.000 0.826 38 L CB 2.008 44.127 42.059 0.099 0.000 1.373 38 L HN 0.528 nan 8.230 nan 0.000 0.450 39 S N 0.758 116.550 115.700 0.154 0.000 2.546 39 S HA 0.618 5.094 4.470 0.011 0.000 0.303 39 S C -1.808 172.867 174.600 0.125 0.000 1.067 39 S CA -0.507 57.817 58.200 0.207 0.000 0.944 39 S CB 0.229 63.503 63.200 0.122 0.000 1.155 39 S HN 0.496 nan 8.310 nan 0.000 0.449 40 L N 3.416 124.704 121.223 0.107 0.000 2.434 40 L HA 0.612 4.959 4.340 0.011 0.000 0.260 40 L C 0.386 177.273 176.870 0.029 0.000 0.983 40 L CA -0.822 54.041 54.840 0.038 0.000 0.820 40 L CB 2.496 44.553 42.059 -0.002 0.000 1.361 40 L HN 0.821 nan 8.230 nan 0.000 0.410 41 S N 0.679 116.393 115.700 0.025 0.000 2.573 41 S HA 0.088 4.564 4.470 0.011 0.000 0.277 41 S C 0.683 175.282 174.600 -0.002 0.000 1.346 41 S CA -0.487 57.727 58.200 0.022 0.000 1.034 41 S CB 0.807 64.018 63.200 0.018 0.000 0.879 41 S HN 0.661 nan 8.310 nan 0.000 0.528 42 R N 0.661 121.163 120.500 0.003 0.000 2.389 42 R HA 0.144 4.490 4.340 0.011 0.000 0.210 42 R C 0.286 176.578 176.300 -0.013 0.000 1.157 42 R CA 0.132 56.225 56.100 -0.012 0.000 1.169 42 R CB -2.053 28.248 30.300 0.002 0.000 1.004 42 R HN 0.639 nan 8.270 nan 0.000 0.482 43 T N -0.857 113.691 114.554 -0.011 0.000 3.415 43 T HA 0.159 4.515 4.350 0.011 0.000 0.282 43 T C -0.590 174.102 174.700 -0.014 0.000 1.007 43 T CA -0.495 61.598 62.100 -0.011 0.000 0.958 43 T CB 0.131 68.996 68.868 -0.005 0.000 1.171 43 T HN 0.180 nan 8.240 nan 0.000 0.500 44 D N 1.614 122.001 120.400 -0.023 0.000 2.735 44 D HA 0.517 5.164 4.640 0.011 0.000 0.291 44 D C 0.912 177.190 176.300 -0.038 0.000 1.205 44 D CA 0.172 54.157 54.000 -0.025 0.000 0.777 44 D CB 0.505 41.292 40.800 -0.020 0.000 1.234 44 D HN 0.328 nan 8.370 nan 0.000 0.520 45 A N 0.171 122.970 122.820 -0.035 0.000 5.754 45 A HA -0.299 4.028 4.320 0.011 0.000 0.334 45 A C 0.829 178.377 177.584 -0.060 0.000 1.792 45 A CA 1.439 53.452 52.037 -0.040 0.000 0.815 45 A CB -1.032 17.949 19.000 -0.033 0.000 1.351 45 A HN 0.332 nan 8.150 nan 0.000 0.418 46 V N -1.642 118.236 119.914 -0.061 0.000 4.960 46 V HA 0.648 4.774 4.120 0.011 0.000 0.172 46 V C 1.219 177.273 176.094 -0.067 0.000 1.014 46 V CA 1.036 63.287 62.300 -0.082 0.000 1.452 46 V CB -0.483 31.297 31.823 -0.071 0.000 2.245 46 V HN 1.673 nan 8.190 nan 0.000 0.371 47 R N -1.831 118.642 120.500 -0.045 0.000 4.082 47 R HA -0.137 4.209 4.340 0.011 0.000 0.374 47 R C -0.597 175.699 176.300 -0.006 0.000 0.241 47 R CA 0.773 56.860 56.100 -0.022 0.000 1.208 47 R CB -1.564 28.723 30.300 -0.022 0.000 1.142 47 R HN 0.714 nan 8.270 nan 0.000 0.491 48 C N -0.451 118.856 119.300 0.012 0.000 2.768 48 C HA 0.703 5.169 4.460 0.011 0.000 0.411 48 C C -0.653 174.346 174.990 0.015 0.000 1.793 48 C CA -0.580 58.451 59.018 0.021 0.000 1.747 48 C CB 1.348 29.111 27.740 0.039 0.000 2.128 48 C HN 0.492 nan 8.230 nan 0.000 0.472 49 K N 2.074 122.486 120.400 0.020 0.000 2.624 49 K HA 0.210 4.537 4.320 0.011 0.000 0.200 49 K C -0.838 175.773 176.600 0.018 0.000 1.036 49 K CA 0.182 56.479 56.287 0.017 0.000 1.029 49 K CB 0.527 33.038 32.500 0.018 0.000 1.317 49 K HN 0.768 nan 8.250 nan 0.000 0.555 50 D N 0.790 121.201 120.400 0.018 0.000 2.914 50 D HA -0.140 4.506 4.640 0.011 0.000 0.226 50 D C 0.424 176.737 176.300 0.021 0.000 1.112 50 D CA 0.880 54.891 54.000 0.018 0.000 0.778 50 D CB -1.141 39.667 40.800 0.013 0.000 1.095 50 D HN 0.688 nan 8.370 nan 0.000 0.436 51 c N -3.250 115.369 118.600 0.032 0.000 3.785 51 c HA 0.687 5.263 4.570 0.011 0.000 0.312 51 c C 2.203 176.346 174.090 0.089 0.000 1.566 51 c CA 0.937 57.290 56.329 0.040 0.000 1.837 51 c CB 0.265 42.789 42.510 0.022 0.000 2.826 51 c HN 0.696 nan 8.230 nan 0.000 0.667 52 G N 1.104 109.950 108.800 0.076 0.000 2.934 52 G HA2 -0.297 3.669 3.960 0.011 0.000 0.231 52 G HA3 -0.297 3.669 3.960 0.011 0.000 0.231 52 G C 0.183 175.139 174.900 0.093 0.000 1.235 52 G CA 0.940 46.088 45.100 0.080 0.000 0.812 52 G HN 0.860 nan 8.290 nan 0.000 0.521 53 H N 1.280 120.347 119.070 -0.004 0.000 3.038 53 H HA 0.201 4.762 4.556 0.008 0.000 0.338 53 H C 1.434 176.757 175.328 -0.009 0.000 1.041 53 H CA 0.676 56.721 56.048 -0.005 0.000 1.394 53 H CB 0.387 30.149 29.762 -0.001 0.000 1.357 53 H HN 0.364 nan 8.280 nan 0.000 0.600 54 R N 3.223 123.719 120.500 -0.007 0.000 2.388 54 R HA 0.073 4.419 4.340 0.011 0.000 0.247 54 R C 1.638 177.944 176.300 0.009 0.000 0.931 54 R CA -0.106 55.985 56.100 -0.014 0.000 1.082 54 R CB 0.226 30.493 30.300 -0.055 0.000 1.135 54 R HN 0.569 nan 8.270 nan 0.000 0.525 55 I N -0.749 119.858 120.570 0.061 0.000 2.146 55 I HA -0.028 4.148 4.170 0.011 0.000 0.231 55 I C 0.461 176.603 176.117 0.042 0.000 1.063 55 I CA 0.369 61.705 61.300 0.059 0.000 1.340 55 I CB -0.563 37.495 38.000 0.097 0.000 1.100 55 I HN -0.044 nan 8.210 nan 0.000 0.403 56 L N 0.952 122.208 121.223 0.055 0.000 2.041 56 L HA -0.157 4.189 4.340 0.011 0.000 0.469 56 L C -0.562 176.369 176.870 0.102 0.000 1.003 56 L CA -0.055 54.826 54.840 0.069 0.000 1.241 56 L CB -0.823 41.247 42.059 0.018 0.000 1.215 56 L HN 0.336 nan 8.230 nan 0.000 0.624 57 L N 3.156 124.454 121.223 0.126 0.000 2.397 57 L HA 0.483 4.829 4.340 0.011 0.000 0.266 57 L C 1.061 178.032 176.870 0.169 0.000 1.040 57 L CA -0.582 54.329 54.840 0.118 0.000 0.800 57 L CB 1.083 43.185 42.059 0.072 0.000 1.324 57 L HN 0.563 nan 8.230 nan 0.000 0.469 58 K N 0.486 120.939 120.400 0.088 0.000 2.514 58 K HA 0.352 4.678 4.320 0.011 0.000 0.207 58 K C 0.089 176.631 176.600 -0.096 0.000 1.035 58 K CA 0.391 56.675 56.287 -0.005 0.000 1.113 58 K CB 0.408 32.911 32.500 0.005 0.000 0.846 58 K HN 0.711 nan 8.250 nan 0.000 0.491 59 A N 0.832 123.624 122.820 -0.047 0.000 6.359 59 A HA -0.256 4.070 4.320 0.011 0.000 0.256 59 A C -0.368 177.190 177.584 -0.043 0.000 2.122 59 A CA 0.762 52.768 52.037 -0.053 0.000 0.707 59 A CB -0.533 18.410 19.000 -0.095 0.000 1.048 59 A HN 0.515 nan 8.150 nan 0.000 0.373 60 R N -0.949 119.528 120.500 -0.038 0.000 2.892 60 R HA 0.661 5.008 4.340 0.011 0.000 0.265 60 R C 0.280 176.561 176.300 -0.032 0.000 1.025 60 R CA 0.070 56.157 56.100 -0.022 0.000 0.982 60 R CB 1.475 31.772 30.300 -0.005 0.000 1.185 60 R HN 1.133 nan 8.270 nan 0.000 0.484 61 T N 0.281 114.821 114.554 -0.024 0.000 2.788 61 T HA 0.232 4.588 4.350 0.011 0.000 0.287 61 T C 0.694 175.380 174.700 -0.023 0.000 1.007 61 T CA -0.577 61.506 62.100 -0.029 0.000 1.005 61 T CB 0.907 69.759 68.868 -0.026 0.000 1.012 61 T HN 0.525 nan 8.240 nan 0.000 0.530 62 K N -0.548 119.837 120.400 -0.025 0.000 2.358 62 K HA 0.176 4.502 4.320 0.011 0.000 0.200 62 K C 1.985 178.572 176.600 -0.021 0.000 1.030 62 K CA -0.388 55.887 56.287 -0.020 0.000 1.097 62 K CB 0.354 32.842 32.500 -0.020 0.000 0.862 62 K HN 0.339 nan 8.250 nan 0.000 0.534 63 R N 1.055 121.540 120.500 -0.026 0.000 2.328 63 R HA 0.008 4.355 4.340 0.011 0.000 0.207 63 R C 0.089 176.366 176.300 -0.037 0.000 1.056 63 R CA 0.381 56.462 56.100 -0.031 0.000 1.016 63 R CB -0.838 29.441 30.300 -0.035 0.000 0.872 63 R HN 0.160 nan 8.270 nan 0.000 0.471 64 L N 1.083 122.286 121.223 -0.032 0.000 3.841 64 L HA -0.211 4.135 4.340 0.011 0.000 0.536 64 L C 0.055 176.883 176.870 -0.069 0.000 1.003 64 L CA 0.192 55.012 54.840 -0.033 0.000 1.017 64 L CB -0.939 41.110 42.059 -0.016 0.000 0.766 64 L HN -0.062 nan 8.230 nan 0.000 0.838 65 V N 0.704 120.559 119.914 -0.099 0.000 2.732 65 V HA 0.643 4.769 4.120 0.011 0.000 0.310 65 V C 0.121 175.988 176.094 -0.377 0.000 1.053 65 V CA -0.932 61.224 62.300 -0.239 0.000 0.957 65 V CB 1.839 33.487 31.823 -0.292 0.000 1.018 65 V HN 0.671 nan 8.190 nan 0.000 0.452 66 Q N 1.881 121.384 119.800 -0.495 0.000 2.266 66 Q HA 0.677 5.023 4.340 0.011 0.000 0.261 66 Q C -1.777 173.849 176.000 -0.623 0.000 0.985 66 Q CA -0.299 55.283 55.803 -0.368 0.000 0.873 66 Q CB 2.720 31.345 28.738 -0.188 0.000 1.306 66 Q HN 0.770 nan 8.270 nan 0.000 0.447 67 F N 0.322 120.270 119.950 -0.002 0.000 2.557 67 F HA 0.237 4.770 4.527 0.010 0.000 0.316 67 F C 0.246 176.045 175.800 -0.002 0.000 1.141 67 F CA -0.814 57.185 58.000 -0.002 0.000 0.922 67 F CB 1.896 40.894 39.000 -0.002 0.000 1.194 67 F HN 0.404 nan 8.300 nan 0.000 0.443 68 E N 1.623 121.927 120.200 0.172 0.000 2.376 68 E HA 0.323 4.680 4.350 0.011 0.000 0.266 68 E C -0.098 176.570 176.600 0.112 0.000 1.009 68 E CA -0.225 56.238 56.400 0.105 0.000 0.902 68 E CB 1.157 30.899 29.700 0.070 0.000 0.972 68 E HN 0.725 nan 8.360 nan 0.000 0.439 69 A N 6.149 129.014 122.820 0.075 0.000 3.019 69 A HA 0.090 4.416 4.320 0.011 0.000 0.262 69 A C 0.116 177.717 177.584 0.028 0.000 1.509 69 A CA -0.022 52.043 52.037 0.048 0.000 1.159 69 A CB -0.145 18.875 19.000 0.034 0.000 1.042 69 A HN 0.450 nan 8.150 nan 0.000 0.641 70 R N 0.000 120.521 120.500 0.034 0.000 2.786 70 R HA 0.000 4.346 4.340 0.011 0.000 0.208 70 R CA 0.000 56.114 56.100 0.022 0.000 0.921 70 R CB 0.000 30.316 30.300 0.026 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535