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 3h0g_1_L DATA FIRST_RESID 19 DATA SEQUENCE TMIYLCADCG ARNTIQAKEV IRCRECGHRV MYKMRTKRMV QFEAR 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.709 174.700 0.015 0.000 1.109 19 T CA 0.000 62.121 62.100 0.034 0.000 1.349 19 T CB 0.000 68.904 68.868 0.061 0.000 0.612 20 M N 0.274 119.878 119.600 0.006 0.000 2.826 20 M HA 0.747 5.227 4.480 -0.000 0.000 0.288 20 M C -0.735 175.511 176.300 -0.089 0.000 1.141 20 M CA -1.411 53.841 55.300 -0.081 0.000 0.816 20 M CB 0.881 33.367 32.600 -0.191 0.000 1.704 20 M HN 0.674 nan 8.290 nan 0.000 0.497 21 I N 0.335 120.794 120.570 -0.186 0.000 2.498 21 I HA 0.386 4.556 4.170 -0.000 0.000 0.301 21 I C -1.071 174.868 176.117 -0.297 0.000 0.984 21 I CA -0.640 60.592 61.300 -0.114 0.000 1.204 21 I CB 0.858 38.817 38.000 -0.068 0.000 1.362 21 I HN 0.539 nan 8.210 nan 0.000 0.471 22 Y N 3.978 124.287 120.300 0.014 0.000 2.634 22 Y HA 0.669 5.219 4.550 -0.000 0.000 0.340 22 Y C -0.376 175.533 175.900 0.014 0.000 1.058 22 Y CA -0.833 57.277 58.100 0.017 0.000 1.081 22 Y CB 2.030 40.493 38.460 0.005 0.000 1.295 22 Y HN 0.233 nan 8.280 nan 0.000 0.487 23 L N 1.732 123.073 121.223 0.197 0.000 2.386 23 L HA 0.503 4.843 4.340 -0.000 0.000 0.271 23 L C -0.616 176.283 176.870 0.049 0.000 0.993 23 L CA -0.845 54.061 54.840 0.109 0.000 0.819 23 L CB 1.888 44.011 42.059 0.107 0.000 1.294 23 L HN 0.738 nan 8.230 nan 0.000 0.414 24 C N 1.686 120.992 119.300 0.011 0.000 2.595 24 C HA 0.538 4.998 4.460 -0.000 0.000 0.384 24 C C 1.854 176.794 174.990 -0.082 0.000 1.289 24 C CA 0.152 59.138 59.018 -0.053 0.000 2.372 24 C CB 1.099 28.822 27.740 -0.028 0.000 2.593 24 C HN 1.009 nan 8.230 nan 0.000 0.639 25 A N 1.954 124.680 122.820 -0.156 0.000 2.014 25 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 25 A C 1.614 179.158 177.584 -0.067 0.000 1.163 25 A CA 2.019 53.979 52.037 -0.128 0.000 0.652 25 A CB -0.352 18.544 19.000 -0.174 0.000 0.808 25 A HN 0.948 nan 8.150 nan 0.000 0.449 26 D N -1.053 119.279 120.400 -0.115 0.000 3.012 26 D HA 0.015 4.655 4.640 -0.000 0.000 0.284 26 D C 2.123 178.388 176.300 -0.058 0.000 1.259 26 D CA 1.287 55.214 54.000 -0.121 0.000 1.036 26 D CB -0.881 39.769 40.800 -0.250 0.000 1.167 26 D HN 0.419 nan 8.370 nan 0.000 0.429 27 C N 0.320 119.591 119.300 -0.048 0.000 2.442 27 C HA 0.331 4.791 4.460 -0.000 0.000 0.279 27 C C 2.196 177.186 174.990 -0.001 0.000 1.237 27 C CA 0.846 59.854 59.018 -0.017 0.000 1.722 27 C CB -1.242 26.495 27.740 -0.005 0.000 2.056 27 C HN 0.632 nan 8.230 nan 0.000 0.469 28 G N 0.371 109.175 108.800 0.007 0.000 2.175 28 G HA2 0.045 4.005 3.960 -0.000 0.000 0.244 28 G HA3 0.045 4.005 3.960 -0.000 0.000 0.244 28 G C 0.199 175.115 174.900 0.027 0.000 0.982 28 G CA 0.358 45.473 45.100 0.025 0.000 0.641 28 G HN 1.205 nan 8.290 nan 0.000 0.527 29 A N 0.046 122.878 122.820 0.020 0.000 2.466 29 A HA 0.574 4.894 4.320 -0.000 0.000 0.238 29 A C 0.885 178.487 177.584 0.031 0.000 1.074 29 A CA 0.856 52.906 52.037 0.022 0.000 0.774 29 A CB 0.095 19.106 19.000 0.018 0.000 1.015 29 A HN 0.964 nan 8.150 nan 0.000 0.498 30 R N 1.392 121.910 120.500 0.029 0.000 2.446 30 R HA 0.015 4.355 4.340 -0.000 0.000 0.325 30 R C -0.147 176.179 176.300 0.043 0.000 0.997 30 R CA 0.182 56.303 56.100 0.035 0.000 1.010 30 R CB -0.068 30.247 30.300 0.024 0.000 0.946 30 R HN 0.785 nan 8.270 nan 0.000 0.422 31 N N 1.180 119.919 118.700 0.064 0.000 2.446 31 N HA -0.087 4.653 4.740 -0.000 0.000 0.179 31 N C -0.005 175.553 175.510 0.080 0.000 1.054 31 N CA 0.819 53.910 53.050 0.068 0.000 0.905 31 N CB 0.277 38.810 38.487 0.077 0.000 0.973 31 N HN 0.714 nan 8.380 nan 0.000 0.448 32 T N 1.243 115.851 114.554 0.090 0.000 2.975 32 T HA -0.207 4.143 4.350 -0.000 0.000 0.447 32 T C 0.063 174.817 174.700 0.090 0.000 0.775 32 T CA 0.213 62.361 62.100 0.080 0.000 2.468 32 T CB -1.952 66.942 68.868 0.043 0.000 1.556 32 T HN 0.361 nan 8.240 nan 0.000 0.508 33 I N -0.502 120.153 120.570 0.142 0.000 2.607 33 I HA 0.607 4.777 4.170 -0.000 0.000 0.305 33 I C 0.230 176.412 176.117 0.109 0.000 0.995 33 I CA -1.394 59.964 61.300 0.096 0.000 1.148 33 I CB 1.690 39.724 38.000 0.056 0.000 1.323 33 I HN 0.220 nan 8.210 nan 0.000 0.461 34 Q N 3.023 122.860 119.800 0.061 0.000 2.259 34 Q HA 0.516 4.856 4.340 -0.000 0.000 0.246 34 Q C 0.082 176.111 176.000 0.048 0.000 0.920 34 Q CA -0.787 55.050 55.803 0.056 0.000 0.895 34 Q CB 1.790 30.548 28.738 0.034 0.000 1.220 34 Q HN 0.860 nan 8.270 nan 0.000 0.439 35 A N 2.673 125.527 122.820 0.057 0.000 2.547 35 A HA -0.027 4.293 4.320 -0.000 0.000 0.233 35 A C 0.252 177.847 177.584 0.019 0.000 1.067 35 A CA 0.040 52.105 52.037 0.045 0.000 0.763 35 A CB 0.160 19.188 19.000 0.046 0.000 1.007 35 A HN 0.707 nan 8.150 nan 0.000 0.506 36 K N 0.281 120.685 120.400 0.007 0.000 5.387 36 K HA -0.191 4.129 4.320 -0.000 0.000 0.360 36 K C 0.116 176.711 176.600 -0.007 0.000 0.847 36 K CA 1.680 57.965 56.287 -0.003 0.000 1.065 36 K CB -0.872 31.630 32.500 0.003 0.000 1.922 36 K HN 1.049 nan 8.250 nan 0.000 0.376 37 E N 0.670 120.858 120.200 -0.019 0.000 4.379 37 E HA 0.346 4.696 4.350 -0.000 0.000 0.159 37 E C -1.136 175.446 176.600 -0.030 0.000 1.246 37 E CA -0.433 55.956 56.400 -0.020 0.000 0.723 37 E CB 0.888 30.579 29.700 -0.016 0.000 2.553 37 E HN 0.116 nan 8.360 nan 0.000 0.543 38 V N 1.859 121.750 119.914 -0.038 0.000 2.733 38 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 38 V C -0.994 175.060 176.094 -0.065 0.000 1.084 38 V CA -0.710 61.563 62.300 -0.045 0.000 0.905 38 V CB 1.632 33.435 31.823 -0.034 0.000 1.010 38 V HN 0.372 nan 8.190 nan 0.000 0.424 39 I N 6.707 127.229 120.570 -0.080 0.000 2.363 39 I HA 0.592 4.762 4.170 -0.000 0.000 0.292 39 I C 0.663 176.732 176.117 -0.080 0.000 1.075 39 I CA 0.581 61.816 61.300 -0.108 0.000 1.333 39 I CB -0.226 37.700 38.000 -0.125 0.000 1.415 39 I HN 0.815 nan 8.210 nan 0.000 0.502 40 R N 4.573 125.030 120.500 -0.072 0.000 4.091 40 R HA 0.696 5.036 4.340 -0.000 0.000 0.252 40 R C -0.667 175.616 176.300 -0.029 0.000 0.962 40 R CA -0.526 55.548 56.100 -0.043 0.000 0.763 40 R CB 0.318 30.599 30.300 -0.032 0.000 1.819 40 R HN 0.542 nan 8.270 nan 0.000 0.382 41 C N -1.972 117.323 119.300 -0.009 0.000 4.212 41 C HA 0.734 5.194 4.460 -0.000 0.000 0.235 41 C C 0.792 175.786 174.990 0.006 0.000 3.607 41 C CA -0.517 58.504 59.018 0.004 0.000 1.820 41 C CB 1.166 28.916 27.740 0.017 0.000 4.340 41 C HN 0.854 nan 8.230 nan 0.000 0.498 42 R N 0.030 120.537 120.500 0.012 0.000 4.770 42 R HA 0.247 4.587 4.340 -0.000 0.000 0.106 42 R C 0.207 176.514 176.300 0.012 0.000 0.672 42 R CA 0.182 56.289 56.100 0.011 0.000 1.062 42 R CB -0.599 29.709 30.300 0.013 0.000 1.509 42 R HN 0.738 nan 8.270 nan 0.000 0.407 43 E N 1.392 121.601 120.200 0.015 0.000 2.464 43 E HA 0.262 4.612 4.350 -0.000 0.000 0.260 43 E C -0.214 176.398 176.600 0.020 0.000 1.318 43 E CA -0.250 56.159 56.400 0.015 0.000 1.571 43 E CB 0.031 29.739 29.700 0.013 0.000 1.525 43 E HN 0.386 nan 8.360 nan 0.000 0.449 44 C N -2.875 116.440 119.300 0.025 0.000 3.259 44 C HA 0.667 5.127 4.460 -0.000 0.000 0.284 44 C C 0.544 175.563 174.990 0.048 0.000 1.842 44 C CA -0.613 58.430 59.018 0.042 0.000 1.054 44 C CB 0.066 27.837 27.740 0.051 0.000 2.037 44 C HN 0.455 nan 8.230 nan 0.000 0.376 45 G N -1.465 107.395 108.800 0.100 0.000 2.947 45 G HA2 0.742 4.702 3.960 -0.000 0.000 0.293 45 G HA3 0.742 4.702 3.960 -0.000 0.000 0.293 45 G C -1.427 173.583 174.900 0.184 0.000 1.243 45 G CA 0.190 45.340 45.100 0.083 0.000 0.802 45 G HN 1.719 nan 8.290 nan 0.000 0.560 46 H N -1.798 117.255 119.070 -0.028 0.000 4.403 46 H HA -0.110 4.446 4.556 -0.000 0.000 0.255 46 H C -0.208 175.090 175.328 -0.050 0.000 0.565 46 H CA 0.846 56.871 56.048 -0.037 0.000 0.698 46 H CB -0.096 29.643 29.762 -0.038 0.000 1.053 46 H HN 0.583 nan 8.280 nan 0.000 0.299 47 R N 1.846 122.377 120.500 0.051 0.000 2.629 47 R HA 0.491 4.831 4.340 -0.000 0.000 0.275 47 R C -0.186 176.086 176.300 -0.047 0.000 1.719 47 R CA 0.106 56.196 56.100 -0.016 0.000 1.472 47 R CB 1.065 31.344 30.300 -0.036 0.000 1.237 47 R HN 0.405 nan 8.270 nan 0.000 0.589 48 V N -1.917 117.948 119.914 -0.083 0.000 6.587 48 V HA 0.622 4.742 4.120 -0.000 0.000 0.139 48 V C -0.239 175.733 176.094 -0.205 0.000 1.337 48 V CA -0.921 61.290 62.300 -0.150 0.000 1.043 48 V CB 0.342 32.050 31.823 -0.192 0.000 2.178 48 V HN 0.486 nan 8.190 nan 0.000 0.334 49 M N -0.436 118.962 119.600 -0.337 0.000 4.036 49 M HA 0.052 4.532 4.480 -0.000 0.000 0.157 49 M C -1.536 174.616 176.300 -0.246 0.000 1.526 49 M CA -0.021 55.112 55.300 -0.277 0.000 1.097 49 M CB -0.947 31.591 32.600 -0.103 0.000 1.343 49 M HN 0.746 nan 8.290 nan 0.000 0.199 50 Y N 0.932 121.295 120.300 0.106 0.000 2.645 50 Y HA 0.760 5.310 4.550 0.000 0.000 0.341 50 Y C 0.390 176.379 175.900 0.149 0.000 1.234 50 Y CA -0.740 57.427 58.100 0.113 0.000 1.352 50 Y CB 0.911 39.408 38.460 0.061 0.000 1.556 50 Y HN 0.524 nan 8.280 nan 0.000 0.607 51 K N 1.024 121.592 120.400 0.280 0.000 2.443 51 K HA 0.374 4.694 4.320 -0.000 0.000 0.252 51 K C -1.101 175.526 176.600 0.046 0.000 0.933 51 K CA -0.989 55.359 56.287 0.101 0.000 0.792 51 K CB 1.677 34.209 32.500 0.053 0.000 1.185 51 K HN 0.628 nan 8.250 nan 0.000 0.425 52 M N 3.572 123.169 119.600 -0.006 0.000 2.245 52 M HA 0.012 4.492 4.480 -0.000 0.000 0.335 52 M C 0.091 176.387 176.300 -0.007 0.000 1.155 52 M CA 0.710 56.008 55.300 -0.004 0.000 1.055 52 M CB 0.395 32.980 32.600 -0.025 0.000 1.670 52 M HN 0.602 nan 8.290 nan 0.000 0.447 53 R N 2.968 123.468 120.500 0.001 0.000 2.537 53 R HA 0.105 4.445 4.340 -0.000 0.000 0.280 53 R C -0.050 176.250 176.300 -0.000 0.000 1.058 53 R CA 0.102 56.203 56.100 0.002 0.000 1.057 53 R CB 0.494 30.796 30.300 0.003 0.000 0.973 53 R HN 0.896 nan 8.270 nan 0.000 0.438 54 T N 2.173 116.729 114.554 0.003 0.000 2.680 54 T HA 0.019 4.369 4.350 -0.000 0.000 0.314 54 T C 1.106 175.812 174.700 0.008 0.000 1.045 54 T CA 0.048 62.149 62.100 0.002 0.000 1.025 54 T CB 0.529 69.400 68.868 0.005 0.000 1.000 54 T HN 0.722 nan 8.240 nan 0.000 0.535 55 K N 0.678 121.082 120.400 0.006 0.000 1.981 55 K HA -0.154 4.166 4.320 -0.000 0.000 0.228 55 K C 1.680 178.290 176.600 0.017 0.000 1.050 55 K CA 1.465 57.757 56.287 0.008 0.000 1.001 55 K CB -0.122 32.382 32.500 0.006 0.000 0.738 55 K HN 0.374 nan 8.250 nan 0.000 0.447 56 R N -0.287 120.230 120.500 0.028 0.000 2.451 56 R HA 0.151 4.491 4.340 -0.000 0.000 0.320 56 R C -0.974 175.349 176.300 0.037 0.000 0.731 56 R CA 0.003 56.119 56.100 0.027 0.000 0.978 56 R CB 0.246 30.562 30.300 0.027 0.000 1.654 56 R HN 0.318 nan 8.270 nan 0.000 0.520 57 M N 1.391 121.019 119.600 0.047 0.000 3.963 57 M HA -0.220 4.260 4.480 -0.000 0.000 0.157 57 M C -0.623 175.720 176.300 0.071 0.000 1.521 57 M CA 0.832 56.167 55.300 0.058 0.000 1.072 57 M CB -0.748 31.874 32.600 0.037 0.000 1.341 57 M HN -0.199 nan 8.290 nan 0.000 0.277 58 V N 2.052 122.049 119.914 0.139 0.000 2.459 58 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 58 V C 0.259 176.411 176.094 0.097 0.000 1.029 58 V CA -0.838 61.529 62.300 0.111 0.000 0.874 58 V CB 1.817 33.752 31.823 0.187 0.000 0.985 58 V HN 0.618 nan 8.190 nan 0.000 0.438 59 Q N 3.152 122.889 119.800 -0.106 0.000 2.263 59 Q HA 0.295 4.635 4.340 -0.000 0.000 0.270 59 Q C -1.470 174.354 176.000 -0.293 0.000 1.104 59 Q CA 0.806 56.540 55.803 -0.115 0.000 0.909 59 Q CB -0.153 28.511 28.738 -0.124 0.000 1.214 59 Q HN 0.575 nan 8.270 nan 0.000 0.400 60 F N 3.134 123.080 119.950 -0.005 0.000 2.500 60 F HA 0.283 4.810 4.527 -0.000 0.000 0.349 60 F C 0.191 175.988 175.800 -0.005 0.000 1.127 60 F CA -0.829 57.167 58.000 -0.006 0.000 0.998 60 F CB 1.302 40.298 39.000 -0.006 0.000 1.237 60 F HN 0.456 nan 8.300 nan 0.000 0.439 61 E N 1.773 122.050 120.200 0.130 0.000 2.415 61 E HA 0.325 4.675 4.350 -0.000 0.000 0.262 61 E C -0.114 176.551 176.600 0.107 0.000 1.038 61 E CA -0.245 56.209 56.400 0.089 0.000 0.921 61 E CB 0.851 30.578 29.700 0.045 0.000 0.950 61 E HN 0.590 nan 8.360 nan 0.000 0.438 62 A N 4.216 127.076 122.820 0.067 0.000 3.215 62 A HA 0.229 4.549 4.320 -0.000 0.000 0.269 62 A C -0.130 177.475 177.584 0.035 0.000 1.517 62 A CA -0.203 51.864 52.037 0.049 0.000 1.221 62 A CB -0.215 18.805 19.000 0.033 0.000 1.160 62 A HN 0.502 nan 8.150 nan 0.000 0.620 63 R N 0.000 120.524 120.500 0.040 0.000 2.786 63 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 63 R CA 0.000 56.116 56.100 0.027 0.000 0.921 63 R CB 0.000 30.313 30.300 0.022 0.000 0.687 63 R HN 0.000 nan 8.270 nan 0.000 0.535