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 3e1b_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 2.082 122.489 120.400 0.011 0.000 2.439 2 K HA 0.278 4.598 4.320 0.000 0.000 0.197 2 K C 0.139 176.749 176.600 0.016 0.000 1.041 2 K CA 0.765 57.059 56.287 0.010 0.000 0.970 2 K CB 0.020 32.524 32.500 0.007 0.000 0.773 2 K HN 0.354 nan 8.250 nan 0.000 0.479 3 V N 2.171 122.099 119.914 0.024 0.000 5.695 3 V HA -0.294 3.826 4.120 0.000 0.000 0.267 3 V C 1.092 177.200 176.094 0.024 0.000 0.705 3 V CA 0.772 63.091 62.300 0.032 0.000 0.971 3 V CB -1.308 30.548 31.823 0.056 0.000 1.119 3 V HN 0.460 nan 8.190 nan 0.000 0.429 4 R N 2.496 123.006 120.500 0.017 0.000 2.237 4 R HA 0.047 4.387 4.340 0.000 0.000 0.219 4 R C 1.697 178.006 176.300 0.014 0.000 1.080 4 R CA 0.933 57.041 56.100 0.014 0.000 0.995 4 R CB 0.056 30.361 30.300 0.010 0.000 0.875 4 R HN 0.976 nan 8.270 nan 0.000 0.462 5 A N 1.291 124.120 122.820 0.015 0.000 3.179 5 A HA -0.033 4.287 4.320 0.000 0.000 0.268 5 A C 1.384 178.976 177.584 0.015 0.000 2.022 5 A CA 0.708 52.753 52.037 0.013 0.000 1.504 5 A CB -0.577 18.429 19.000 0.010 0.000 0.897 5 A HN 0.480 nan 8.150 nan 0.000 0.600 6 S N 0.514 116.222 115.700 0.014 0.000 2.474 6 S HA -0.020 4.450 4.470 0.000 0.000 0.235 6 S C 0.906 175.514 174.600 0.012 0.000 0.997 6 S CA 0.766 58.974 58.200 0.015 0.000 0.949 6 S CB -0.607 62.600 63.200 0.011 0.000 0.766 6 S HN 0.793 nan 8.310 nan 0.000 0.517 7 V N 1.602 121.521 119.914 0.008 0.000 3.083 7 V HA 0.370 4.490 4.120 0.000 0.000 0.306 7 V C 0.017 176.113 176.094 0.004 0.000 1.077 7 V CA -0.671 61.632 62.300 0.005 0.000 1.073 7 V CB 0.415 32.239 31.823 0.003 0.000 1.081 7 V HN 0.675 nan 8.190 nan 0.000 0.474 8 K N 2.042 122.444 120.400 0.003 0.000 5.288 8 K HA -0.226 4.094 4.320 0.000 0.000 0.571 8 K C 0.760 177.362 176.600 0.004 0.000 2.580 8 K CA 1.042 57.330 56.287 0.001 0.000 2.030 8 K CB -0.273 32.224 32.500 -0.004 0.000 2.497 8 K HN 0.908 nan 8.250 nan 0.000 0.162 9 K N 2.054 122.457 120.400 0.004 0.000 2.148 9 K HA -0.128 4.192 4.320 0.000 0.000 0.204 9 K C 1.405 178.007 176.600 0.004 0.000 1.050 9 K CA 1.843 58.134 56.287 0.007 0.000 0.942 9 K CB -0.048 32.456 32.500 0.007 0.000 0.724 9 K HN 0.501 nan 8.250 nan 0.000 0.446 10 L N -0.904 120.316 121.223 -0.006 0.000 5.360 10 L HA -0.279 4.061 4.340 0.000 0.000 0.435 10 L C -0.229 176.624 176.870 -0.028 0.000 0.974 10 L CA 1.836 56.665 54.840 -0.019 0.000 1.285 10 L CB -2.066 39.978 42.059 -0.024 0.000 1.652 10 L HN 0.479 nan 8.230 nan 0.000 0.666 11 C N -0.893 118.398 119.300 -0.015 0.000 2.529 11 C HA 0.633 5.093 4.460 0.000 0.000 0.329 11 C C 2.107 177.095 174.990 -0.003 0.000 1.194 11 C CA -0.695 58.314 59.018 -0.014 0.000 1.779 11 C CB 1.392 29.132 27.740 0.000 0.000 2.322 11 C HN 0.371 nan 8.230 nan 0.000 0.500 12 R N 2.476 122.974 120.500 -0.004 0.000 2.120 12 R HA -0.037 4.303 4.340 0.000 0.000 0.234 12 R C 1.024 177.328 176.300 0.007 0.000 1.123 12 R CA 1.995 58.095 56.100 0.000 0.000 0.975 12 R CB -0.726 29.574 30.300 -0.000 0.000 0.866 12 R HN 0.930 nan 8.270 nan 0.000 0.446 13 N N -2.581 116.127 118.700 0.014 0.000 2.118 13 N HA -0.036 4.704 4.740 0.000 0.000 0.226 13 N C -0.386 175.138 175.510 0.024 0.000 1.305 13 N CA -0.378 52.682 53.050 0.017 0.000 0.890 13 N CB -0.641 37.856 38.487 0.017 0.000 1.118 13 N HN -0.027 nan 8.380 nan 0.000 0.511 14 C N 2.307 121.624 119.300 0.030 0.000 0.683 14 C HA -0.191 4.269 4.460 0.000 0.000 0.543 14 C C 0.788 175.796 174.990 0.030 0.000 1.184 14 C CA 0.248 59.288 59.018 0.037 0.000 2.042 14 C CB -2.016 25.741 27.740 0.028 0.000 3.549 14 C HN 0.450 nan 8.230 nan 0.000 0.513 15 K N 4.365 124.785 120.400 0.032 0.000 2.278 15 K HA 0.207 4.527 4.320 0.000 0.000 0.289 15 K C 0.863 177.475 176.600 0.021 0.000 1.080 15 K CA -0.437 55.862 56.287 0.021 0.000 0.934 15 K CB 0.235 32.745 32.500 0.015 0.000 1.093 15 K HN 0.680 nan 8.250 nan 0.000 0.459 16 I N 4.849 125.429 120.570 0.017 0.000 2.928 16 I HA -0.137 4.033 4.170 0.000 0.000 0.266 16 I C -0.214 175.909 176.117 0.010 0.000 1.234 16 I CA 0.704 62.014 61.300 0.015 0.000 1.483 16 I CB 0.175 38.183 38.000 0.013 0.000 1.097 16 I HN 0.580 nan 8.210 nan 0.000 0.455 17 V N 1.512 121.429 119.914 0.005 0.000 5.637 17 V HA -0.333 3.787 4.120 0.000 0.000 0.246 17 V C 1.766 177.861 176.094 0.001 0.000 0.678 17 V CA 1.169 63.470 62.300 0.000 0.000 0.578 17 V CB -2.270 29.550 31.823 -0.005 0.000 0.235 17 V HN 0.594 nan 8.190 nan 0.000 0.609 18 K N 2.186 122.587 120.400 0.002 0.000 2.442 18 K HA -0.144 4.176 4.320 0.000 0.000 0.198 18 K C 1.992 178.593 176.600 0.001 0.000 1.044 18 K CA 1.822 58.111 56.287 0.003 0.000 0.948 18 K CB -0.079 32.423 32.500 0.003 0.000 0.762 18 K HN 0.810 nan 8.250 nan 0.000 0.472 19 R N -0.368 120.132 120.500 -0.000 0.000 2.080 19 R HA -0.122 4.218 4.340 0.000 0.000 0.236 19 R C 0.419 176.719 176.300 -0.001 0.000 1.137 19 R CA 1.794 57.894 56.100 -0.001 0.000 0.943 19 R CB -0.980 29.319 30.300 -0.002 0.000 0.846 19 R HN 0.138 nan 8.270 nan 0.000 0.431 20 D N 0.122 120.522 120.400 -0.001 0.000 2.524 20 D HA 0.232 4.872 4.640 0.000 0.000 0.222 20 D C 0.612 176.911 176.300 -0.000 0.000 1.142 20 D CA 0.785 54.784 54.000 -0.001 0.000 0.973 20 D CB 0.609 41.408 40.800 -0.003 0.000 1.025 20 D HN 0.459 nan 8.370 nan 0.000 0.519 21 G N 1.709 110.509 108.800 0.000 0.000 2.623 21 G HA2 -0.322 3.638 3.960 0.000 0.000 0.241 21 G HA3 -0.322 3.638 3.960 0.000 0.000 0.241 21 G C 0.559 175.459 174.900 0.002 0.000 1.114 21 G CA 1.065 46.166 45.100 0.001 0.000 0.682 21 G HN 1.013 nan 8.290 nan 0.000 0.524 22 V N -1.287 118.628 119.914 0.002 0.000 3.084 22 V HA 0.857 4.977 4.120 0.000 0.000 0.311 22 V C 0.666 176.763 176.094 0.004 0.000 1.311 22 V CA -1.054 61.248 62.300 0.003 0.000 1.062 22 V CB 1.443 33.268 31.823 0.004 0.000 1.113 22 V HN 0.957 nan 8.190 nan 0.000 0.468 23 I N 0.245 120.818 120.570 0.006 0.000 2.677 23 I HA 0.752 4.922 4.170 0.000 0.000 0.305 23 I C -0.258 175.865 176.117 0.010 0.000 0.988 23 I CA -0.426 60.878 61.300 0.007 0.000 1.260 23 I CB 1.247 39.252 38.000 0.009 0.000 1.410 23 I HN 1.099 nan 8.210 nan 0.000 0.523 24 R N 4.186 124.693 120.500 0.011 0.000 2.548 24 R HA 0.585 4.925 4.340 0.000 0.000 0.280 24 R C -1.465 174.850 176.300 0.025 0.000 1.061 24 R CA -0.732 55.378 56.100 0.017 0.000 0.915 24 R CB 1.553 31.858 30.300 0.008 0.000 1.210 24 R HN 0.638 nan 8.270 nan 0.000 0.442 25 V N 2.222 122.165 119.914 0.049 0.000 2.583 25 V HA 0.656 4.776 4.120 0.000 0.000 0.287 25 V C 0.273 176.432 176.094 0.108 0.000 1.051 25 V CA -0.363 61.985 62.300 0.079 0.000 1.010 25 V CB 0.461 32.339 31.823 0.092 0.000 0.988 25 V HN 0.770 nan 8.190 nan 0.000 0.478 26 I N 3.458 124.086 120.570 0.096 0.000 2.802 26 I HA 0.839 5.009 4.170 0.000 0.000 0.298 26 I C 0.102 176.309 176.117 0.149 0.000 1.176 26 I CA -0.659 60.679 61.300 0.062 0.000 1.025 26 I CB 1.549 39.499 38.000 -0.083 0.000 1.243 26 I HN 0.954 nan 8.210 nan 0.000 0.424 27 C N 1.856 121.279 119.300 0.204 0.000 2.857 27 C HA 0.665 5.125 4.460 0.000 0.000 0.397 27 C C 1.618 176.654 174.990 0.077 0.000 1.558 27 C CA 0.131 59.238 59.018 0.148 0.000 1.694 27 C CB 1.282 29.132 27.740 0.182 0.000 2.120 27 C HN 0.912 nan 8.230 nan 0.000 0.475 28 S N 0.499 116.236 115.700 0.062 0.000 2.356 28 S HA 0.094 4.564 4.470 0.000 0.000 0.219 28 S C 2.064 176.690 174.600 0.042 0.000 1.036 28 S CA 1.178 59.401 58.200 0.038 0.000 0.965 28 S CB -0.754 62.462 63.200 0.027 0.000 0.864 28 S HN 1.098 nan 8.310 nan 0.000 0.471 29 A N 0.441 123.294 122.820 0.054 0.000 2.014 29 A HA 0.090 4.410 4.320 0.000 0.000 0.218 29 A C 1.092 178.712 177.584 0.060 0.000 1.163 29 A CA 0.881 52.946 52.037 0.047 0.000 0.652 29 A CB -0.047 18.975 19.000 0.037 0.000 0.808 29 A HN 0.478 nan 8.150 nan 0.000 0.449 30 E N -1.001 119.262 120.200 0.104 0.000 2.956 30 E HA 0.171 4.521 4.350 0.000 0.000 0.353 30 E C -2.506 174.160 176.600 0.109 0.000 1.131 30 E CA -1.017 55.448 56.400 0.108 0.000 0.851 30 E CB 0.819 30.593 29.700 0.123 0.000 1.500 30 E HN 0.127 nan 8.360 nan 0.000 0.384 31 P HA -0.125 nan 4.420 nan 0.000 0.239 31 P C 1.178 178.255 177.300 -0.372 0.000 1.184 31 P CA 0.185 63.094 63.100 -0.318 0.000 0.760 31 P CB 0.131 31.726 31.700 -0.176 0.000 0.884 32 K N 1.421 121.734 120.400 -0.144 0.000 2.242 32 K HA -0.215 4.105 4.320 0.000 0.000 0.206 32 K C 1.448 178.013 176.600 -0.059 0.000 1.045 32 K CA 1.543 57.792 56.287 -0.063 0.000 0.930 32 K CB -0.769 31.745 32.500 0.025 0.000 0.726 32 K HN 0.438 nan 8.250 nan 0.000 0.462 33 H N 0.040 119.110 119.070 -0.000 0.000 2.543 33 H HA 0.061 4.617 4.556 -0.000 0.000 0.269 33 H C 0.729 176.057 175.328 -0.000 0.000 1.005 33 H CA 0.418 56.466 56.048 -0.000 0.000 1.146 33 H CB -0.299 29.463 29.762 -0.000 0.000 1.353 33 H HN 0.221 nan 8.280 nan 0.000 0.595 34 K N 1.572 121.869 120.400 -0.171 0.000 2.703 34 K HA -0.201 4.119 4.320 0.000 0.000 0.198 34 K C -0.169 176.421 176.600 -0.017 0.000 1.017 34 K CA 0.741 56.958 56.287 -0.117 0.000 0.961 34 K CB -0.444 31.974 32.500 -0.136 0.000 0.793 34 K HN 0.407 nan 8.250 nan 0.000 0.489 35 Q N -0.648 119.167 119.800 0.025 0.000 2.457 35 Q HA -0.210 4.130 4.340 0.000 0.000 0.283 35 Q C 0.425 176.430 176.000 0.009 0.000 1.234 35 Q CA 0.674 56.492 55.803 0.026 0.000 0.877 35 Q CB -1.169 27.590 28.738 0.035 0.000 1.250 35 Q HN 0.320 nan 8.270 nan 0.000 0.481 36 R N 1.193 121.694 120.500 0.002 0.000 2.377 36 R HA -0.122 4.218 4.340 0.000 0.000 0.207 36 R C 1.934 178.235 176.300 0.001 0.000 1.075 36 R CA 1.363 57.461 56.100 -0.003 0.000 1.035 36 R CB -0.060 30.235 30.300 -0.008 0.000 0.857 36 R HN 0.438 nan 8.270 nan 0.000 0.475 37 Q N 0.021 119.824 119.800 0.005 0.000 1.998 37 Q HA -0.119 4.221 4.340 0.000 0.000 0.209 37 Q C 0.839 176.841 176.000 0.004 0.000 1.002 37 Q CA 1.899 57.705 55.803 0.006 0.000 0.858 37 Q CB -0.903 27.840 28.738 0.009 0.000 0.932 37 Q HN 0.354 nan 8.270 nan 0.000 0.416 38 G N 0.000 108.802 108.800 0.003 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.101 45.100 0.002 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000