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 2xtg_1_9 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKRI CDKCKVIRRH GRVYVICENP KHKQRQG 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 K N 0.050 120.447 120.400 -0.005 0.000 2.088 2 K HA 0.385 4.705 4.320 -0.000 0.000 0.201 2 K C 0.445 177.017 176.600 -0.046 0.000 1.054 2 K CA 0.113 56.389 56.287 -0.017 0.000 1.025 2 K CB -0.132 32.362 32.500 -0.010 0.000 1.258 2 K HN 0.101 nan 8.250 nan 0.000 0.456 3 V N 2.487 122.372 119.914 -0.050 0.000 2.928 3 V HA -0.068 4.052 4.120 -0.000 0.000 0.307 3 V C 0.469 176.531 176.094 -0.053 0.000 1.105 3 V CA 0.566 62.828 62.300 -0.064 0.000 1.223 3 V CB -0.191 31.603 31.823 -0.048 0.000 0.930 3 V HN 0.727 nan 8.190 nan 0.000 0.499 4 R N 2.972 123.436 120.500 -0.060 0.000 2.979 4 R HA 0.573 4.913 4.340 -0.000 0.000 0.286 4 R C -0.154 176.118 176.300 -0.047 0.000 0.972 4 R CA -0.181 55.891 56.100 -0.046 0.000 0.828 4 R CB 0.718 30.994 30.300 -0.041 0.000 1.368 4 R HN 0.499 nan 8.270 nan 0.000 0.511 5 A N 0.208 123.006 122.820 -0.037 0.000 2.169 5 A HA 0.242 4.562 4.320 -0.000 0.000 0.210 5 A C 0.552 178.119 177.584 -0.030 0.000 1.168 5 A CA 0.836 52.853 52.037 -0.032 0.000 0.813 5 A CB 0.267 19.252 19.000 -0.025 0.000 0.861 5 A HN 0.503 nan 8.150 nan 0.000 0.481 6 S N 0.705 116.387 115.700 -0.031 0.000 2.653 6 S HA 0.516 4.986 4.470 -0.000 0.000 0.272 6 S C -1.058 173.522 174.600 -0.033 0.000 1.221 6 S CA -0.411 57.772 58.200 -0.028 0.000 1.149 6 S CB 0.362 63.547 63.200 -0.025 0.000 1.029 6 S HN 0.178 nan 8.310 nan 0.000 0.481 7 V N 5.888 125.782 119.914 -0.033 0.000 2.370 7 V HA 0.600 4.720 4.120 -0.000 0.000 0.279 7 V C 0.120 176.198 176.094 -0.027 0.000 1.029 7 V CA -0.502 61.777 62.300 -0.035 0.000 0.870 7 V CB 1.089 32.890 31.823 -0.037 0.000 0.984 7 V HN 0.778 nan 8.190 nan 0.000 0.451 8 K N 3.024 123.403 120.400 -0.035 0.000 2.213 8 K HA 0.651 4.971 4.320 -0.000 0.000 0.254 8 K C -0.766 175.810 176.600 -0.039 0.000 1.062 8 K CA -1.220 55.049 56.287 -0.030 0.000 0.884 8 K CB 1.995 34.474 32.500 -0.034 0.000 1.437 8 K HN 0.463 nan 8.250 nan 0.000 0.464 9 R N 1.547 122.028 120.500 -0.032 0.000 2.210 9 R HA 0.278 4.618 4.340 -0.000 0.000 0.338 9 R C 0.355 176.617 176.300 -0.063 0.000 1.062 9 R CA -0.023 56.061 56.100 -0.027 0.000 0.902 9 R CB 0.005 30.304 30.300 -0.001 0.000 1.050 9 R HN 0.489 nan 8.270 nan 0.000 0.461 10 I N 1.764 122.256 120.570 -0.130 0.000 3.875 10 I HA 0.118 4.287 4.170 -0.000 0.000 0.329 10 I C 0.159 176.208 176.117 -0.113 0.000 1.295 10 I CA -0.220 60.911 61.300 -0.282 0.000 1.129 10 I CB -0.191 37.302 38.000 -0.845 0.000 1.008 10 I HN 0.664 nan 8.210 nan 0.000 0.413 11 C N -0.862 118.458 119.300 0.034 0.000 2.810 11 C HA -0.004 4.456 4.460 -0.000 0.000 0.397 11 C C 0.845 175.888 174.990 0.089 0.000 1.025 11 C CA -1.034 58.047 59.018 0.104 0.000 1.016 11 C CB -0.220 27.649 27.740 0.216 0.000 1.448 11 C HN 0.673 nan 8.230 nan 0.000 0.604 12 D N 2.216 122.650 120.400 0.056 0.000 2.244 12 D HA -0.272 4.368 4.640 -0.000 0.000 0.197 12 D C 1.445 177.774 176.300 0.048 0.000 1.006 12 D CA 2.183 56.209 54.000 0.044 0.000 0.888 12 D CB -0.027 40.791 40.800 0.030 0.000 0.912 12 D HN 0.831 nan 8.370 nan 0.000 0.452 13 K N -0.459 119.975 120.400 0.056 0.000 2.442 13 K HA -0.015 4.305 4.320 -0.000 0.000 0.198 13 K C 0.240 176.876 176.600 0.060 0.000 1.044 13 K CA 0.164 56.478 56.287 0.045 0.000 0.948 13 K CB -0.234 32.281 32.500 0.024 0.000 0.762 13 K HN 0.312 nan 8.250 nan 0.000 0.472 14 C N 1.623 120.978 119.300 0.091 0.000 2.539 14 C HA 0.272 4.732 4.460 -0.000 0.000 0.392 14 C C 0.487 175.514 174.990 0.062 0.000 1.269 14 C CA -0.636 58.442 59.018 0.099 0.000 2.250 14 C CB 0.125 27.936 27.740 0.118 0.000 2.584 14 C HN 0.273 nan 8.230 nan 0.000 0.589 15 K N 1.422 121.857 120.400 0.058 0.000 2.443 15 K HA 0.468 4.788 4.320 -0.000 0.000 0.252 15 K C -1.343 175.289 176.600 0.053 0.000 0.933 15 K CA -0.465 55.850 56.287 0.046 0.000 0.792 15 K CB 1.900 34.422 32.500 0.037 0.000 1.185 15 K HN 0.471 nan 8.250 nan 0.000 0.425 16 V N 5.193 125.135 119.914 0.046 0.000 2.370 16 V HA 0.145 4.265 4.120 -0.000 0.000 0.257 16 V C 0.463 176.593 176.094 0.059 0.000 1.064 16 V CA -0.336 61.996 62.300 0.054 0.000 0.975 16 V CB -0.454 31.393 31.823 0.041 0.000 1.067 16 V HN 0.554 nan 8.190 nan 0.000 0.485 17 I N 4.799 125.420 120.570 0.084 0.000 2.783 17 I HA 0.540 4.710 4.170 -0.000 0.000 0.312 17 I C 0.733 176.921 176.117 0.118 0.000 0.988 17 I CA -0.519 60.827 61.300 0.076 0.000 1.182 17 I CB 1.604 39.636 38.000 0.053 0.000 1.368 17 I HN 0.601 nan 8.210 nan 0.000 0.511 18 R N 3.298 123.856 120.500 0.097 0.000 2.583 18 R HA 0.182 4.522 4.340 -0.000 0.000 0.329 18 R C -0.519 175.860 176.300 0.131 0.000 1.166 18 R CA -0.471 55.711 56.100 0.136 0.000 1.264 18 R CB 0.362 30.721 30.300 0.097 0.000 1.324 18 R HN 0.686 nan 8.270 nan 0.000 0.684 19 R N 0.908 121.456 120.500 0.080 0.000 2.347 19 R HA 0.165 4.505 4.340 -0.000 0.000 0.304 19 R C -0.914 175.579 176.300 0.321 0.000 1.072 19 R CA -0.105 56.086 56.100 0.151 0.000 0.980 19 R CB 0.142 30.451 30.300 0.015 0.000 0.986 19 R HN 0.321 nan 8.270 nan 0.000 0.448 20 H N 1.765 120.851 119.070 0.026 0.000 3.004 20 H HA -0.088 4.468 4.556 -0.000 0.000 0.311 20 H C 1.207 176.577 175.328 0.069 0.000 1.311 20 H CA 0.887 56.962 56.048 0.045 0.000 1.182 20 H CB -1.905 27.887 29.762 0.050 0.000 1.400 20 H HN 1.175 nan 8.280 nan 0.000 0.432 21 G N -0.259 108.630 108.800 0.149 0.000 2.216 21 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.269 21 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.269 21 G C 0.493 175.466 174.900 0.122 0.000 0.981 21 G CA 0.818 45.983 45.100 0.109 0.000 0.658 21 G HN 0.676 nan 8.290 nan 0.000 0.539 22 R N -0.323 120.292 120.500 0.192 0.000 2.338 22 R HA 0.496 4.835 4.340 -0.000 0.000 0.317 22 R C -0.136 176.301 176.300 0.227 0.000 0.968 22 R CA -0.792 55.411 56.100 0.171 0.000 0.849 22 R CB 2.125 32.553 30.300 0.213 0.000 1.128 22 R HN 0.059 nan 8.270 nan 0.000 0.448 23 V N 5.148 125.117 119.914 0.091 0.000 2.427 23 V HA 0.128 4.248 4.120 -0.000 0.000 0.268 23 V C -0.467 175.665 176.094 0.064 0.000 1.046 23 V CA 0.008 62.371 62.300 0.106 0.000 0.970 23 V CB -0.322 31.526 31.823 0.042 0.000 1.001 23 V HN 0.541 nan 8.190 nan 0.000 0.476 24 Y N 3.219 123.524 120.300 0.009 0.000 2.567 24 Y HA 0.745 5.295 4.550 0.000 0.000 0.333 24 Y C 0.108 176.013 175.900 0.010 0.000 1.106 24 Y CA -1.179 56.924 58.100 0.005 0.000 1.157 24 Y CB 2.118 40.577 38.460 -0.001 0.000 1.277 24 Y HN 0.277 nan 8.280 nan 0.000 0.490 25 V N 3.891 123.911 119.914 0.175 0.000 2.577 25 V HA 0.387 4.507 4.120 -0.000 0.000 0.294 25 V C -0.805 175.359 176.094 0.117 0.000 1.052 25 V CA -0.715 61.653 62.300 0.114 0.000 0.891 25 V CB 1.181 33.041 31.823 0.062 0.000 1.017 25 V HN 0.537 nan 8.190 nan 0.000 0.436 26 I N 4.096 124.729 120.570 0.105 0.000 2.648 26 I HA 0.810 4.980 4.170 -0.000 0.000 0.304 26 I C 0.046 176.209 176.117 0.078 0.000 1.009 26 I CA -0.498 60.855 61.300 0.089 0.000 1.114 26 I CB 1.897 39.934 38.000 0.063 0.000 1.293 26 I HN 0.699 nan 8.210 nan 0.000 0.449 27 C N 2.821 122.159 119.300 0.063 0.000 3.292 27 C HA 0.254 4.714 4.460 -0.000 0.000 0.369 27 C C 1.423 176.403 174.990 -0.016 0.000 1.664 27 C CA -0.321 58.717 59.018 0.033 0.000 1.204 27 C CB 1.701 29.477 27.740 0.060 0.000 1.978 27 C HN 0.999 nan 8.230 nan 0.000 0.435 28 E N 0.352 120.521 120.200 -0.052 0.000 2.285 28 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 28 E C 0.225 176.769 176.600 -0.093 0.000 0.997 28 E CA 0.552 56.916 56.400 -0.060 0.000 0.845 28 E CB -0.067 29.600 29.700 -0.054 0.000 0.782 28 E HN 0.710 nan 8.360 nan 0.000 0.491 29 N N 0.711 119.305 118.700 -0.176 0.000 2.457 29 N HA 0.175 4.915 4.740 -0.000 0.000 0.250 29 N C -2.062 173.372 175.510 -0.127 0.000 0.982 29 N CA -1.489 51.444 53.050 -0.195 0.000 0.941 29 N CB 1.535 39.813 38.487 -0.349 0.000 1.120 29 N HN -0.184 nan 8.380 nan 0.000 0.505 30 P HA -0.238 nan 4.420 nan 0.000 0.223 30 P C 0.529 177.843 177.300 0.022 0.000 1.140 30 P CA 1.173 64.270 63.100 -0.005 0.000 0.783 30 P CB 0.310 32.007 31.700 -0.005 0.000 0.759 31 K N -0.345 120.065 120.400 0.018 0.000 2.001 31 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 31 K C 2.198 178.914 176.600 0.193 0.000 1.048 31 K CA 1.211 57.553 56.287 0.092 0.000 0.932 31 K CB -0.728 31.837 32.500 0.108 0.000 0.715 31 K HN 0.446 nan 8.250 nan 0.000 0.437 32 H N 0.847 119.922 119.070 0.009 0.000 2.518 32 H HA -0.065 4.491 4.556 -0.000 0.000 0.292 32 H C 0.699 176.037 175.328 0.017 0.000 1.068 32 H CA 0.065 56.120 56.048 0.011 0.000 1.275 32 H CB 0.045 29.815 29.762 0.012 0.000 1.375 32 H HN 0.043 nan 8.280 nan 0.000 0.563 33 K N 2.476 122.964 120.400 0.146 0.000 2.366 33 K HA -0.060 4.260 4.320 -0.000 0.000 0.279 33 K C -0.023 176.623 176.600 0.075 0.000 1.098 33 K CA 0.208 56.557 56.287 0.103 0.000 1.087 33 K CB 0.397 32.944 32.500 0.077 0.000 0.901 33 K HN 0.414 nan 8.250 nan 0.000 0.463 34 Q N 2.562 122.399 119.800 0.062 0.000 2.963 34 Q HA 0.479 4.819 4.340 -0.000 0.000 0.196 34 Q C -0.635 175.325 176.000 -0.066 0.000 1.137 34 Q CA -0.837 54.967 55.803 0.002 0.000 0.567 34 Q CB 0.853 29.584 28.738 -0.012 0.000 4.889 34 Q HN 0.559 nan 8.270 nan 0.000 0.337 35 R N 0.161 120.558 120.500 -0.171 0.000 7.717 35 R HA -0.066 4.274 4.340 -0.000 0.000 0.243 35 R C -1.887 174.252 176.300 -0.268 0.000 0.849 35 R CA -0.145 55.700 56.100 -0.424 0.000 1.889 35 R CB 0.128 30.035 30.300 -0.655 0.000 1.146 35 R HN 0.662 nan 8.270 nan 0.000 0.933 36 Q N 1.801 121.450 119.800 -0.251 0.000 2.340 36 Q HA 0.609 4.949 4.340 -0.000 0.000 0.249 36 Q C -0.019 175.903 176.000 -0.129 0.000 0.957 36 Q CA 0.960 56.677 55.803 -0.142 0.000 0.882 36 Q CB 1.476 30.156 28.738 -0.096 0.000 1.235 36 Q HN 0.811 nan 8.270 nan 0.000 0.439 37 G N 0.000 108.750 108.800 -0.083 0.000 5.446 37 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 37 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925