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 3ofr_1_4 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 K N 0.849 121.261 120.400 0.021 0.000 2.168 2 K HA 0.564 4.884 4.320 0.000 0.000 0.258 2 K C 0.574 177.183 176.600 0.014 0.000 1.010 2 K CA -0.612 55.686 56.287 0.018 0.000 0.929 2 K CB 1.641 34.155 32.500 0.024 0.000 0.998 2 K HN 0.619 nan 8.250 nan 0.000 0.479 3 V N -1.527 118.394 119.914 0.011 0.000 2.784 3 V HA 0.090 4.210 4.120 0.000 0.000 0.231 3 V C 0.146 176.244 176.094 0.007 0.000 1.128 3 V CA -0.230 62.075 62.300 0.008 0.000 1.178 3 V CB -0.900 30.927 31.823 0.006 0.000 0.943 3 V HN 1.024 nan 8.190 nan 0.000 0.500 4 R N 0.501 121.005 120.500 0.006 0.000 1.711 4 R HA -0.210 4.130 4.340 0.000 0.000 0.305 4 R C 0.903 177.205 176.300 0.003 0.000 1.357 4 R CA 0.529 56.632 56.100 0.005 0.000 1.372 4 R CB -1.603 28.701 30.300 0.006 0.000 3.682 4 R HN 0.945 nan 8.270 nan 0.000 0.359 5 A N 2.699 125.520 122.820 0.002 0.000 1.858 5 A HA -0.104 4.216 4.320 0.000 0.000 0.216 5 A C 1.142 178.725 177.584 -0.000 0.000 1.190 5 A CA 1.687 53.725 52.037 0.001 0.000 0.617 5 A CB -0.421 18.579 19.000 0.000 0.000 0.827 5 A HN 1.144 nan 8.150 nan 0.000 0.443 6 S N -0.477 115.222 115.700 -0.001 0.000 2.523 6 S HA 0.400 4.870 4.470 0.000 0.000 0.275 6 S C 0.846 175.444 174.600 -0.004 0.000 1.281 6 S CA -0.213 57.986 58.200 -0.003 0.000 1.050 6 S CB 1.396 64.594 63.200 -0.004 0.000 0.937 6 S HN 1.106 nan 8.310 nan 0.000 0.492 7 V N 0.855 120.765 119.914 -0.006 0.000 2.635 7 V HA 0.495 4.615 4.120 0.000 0.000 0.233 7 V C 0.198 176.282 176.094 -0.018 0.000 1.097 7 V CA 0.025 62.321 62.300 -0.008 0.000 1.134 7 V CB -1.907 29.913 31.823 -0.005 0.000 0.841 7 V HN 1.027 nan 8.190 nan 0.000 0.496 8 K N 0.520 120.906 120.400 -0.023 0.000 7.329 8 K HA -0.115 4.205 4.320 0.000 0.000 0.591 8 K C -0.905 175.660 176.600 -0.058 0.000 2.583 8 K CA 0.733 56.998 56.287 -0.036 0.000 2.016 8 K CB -0.412 32.066 32.500 -0.036 0.000 2.225 8 K HN 0.727 nan 8.250 nan 0.000 0.215 9 K N 2.740 123.099 120.400 -0.069 0.000 2.126 9 K HA 0.446 4.766 4.320 0.000 0.000 0.257 9 K C 0.767 177.266 176.600 -0.168 0.000 1.007 9 K CA -0.496 55.728 56.287 -0.105 0.000 0.928 9 K CB 0.445 32.900 32.500 -0.075 0.000 1.013 9 K HN 0.468 nan 8.250 nan 0.000 0.473 10 L N -0.607 120.430 121.223 -0.311 0.000 2.919 10 L HA 0.247 4.587 4.340 0.000 0.000 0.169 10 L C 0.929 177.613 176.870 -0.310 0.000 1.228 10 L CA -0.382 54.200 54.840 -0.430 0.000 0.862 10 L CB -0.622 40.892 42.059 -0.910 0.000 1.313 10 L HN 0.774 nan 8.230 nan 0.000 0.526 11 c N 1.116 119.503 118.600 -0.355 0.000 2.767 11 c HA 0.118 4.688 4.570 0.000 0.000 0.353 11 c C 2.168 176.237 174.090 -0.036 0.000 1.376 11 c CA -0.283 56.026 56.329 -0.033 0.000 2.284 11 c CB 0.396 42.996 42.510 0.151 0.000 2.535 11 c HN 0.655 nan 8.230 nan 0.000 0.745 12 R N 1.194 121.695 120.500 0.002 0.000 2.193 12 R HA -0.002 4.338 4.340 0.000 0.000 0.213 12 R C 1.245 177.546 176.300 0.002 0.000 1.055 12 R CA 1.721 57.819 56.100 -0.003 0.000 0.995 12 R CB -0.717 29.586 30.300 0.004 0.000 0.893 12 R HN 0.848 nan 8.270 nan 0.000 0.459 13 N N 0.238 118.948 118.700 0.018 0.000 2.398 13 N HA 0.012 4.752 4.740 0.000 0.000 0.188 13 N C -0.214 175.308 175.510 0.019 0.000 1.122 13 N CA 0.012 53.075 53.050 0.022 0.000 0.866 13 N CB 0.114 38.621 38.487 0.034 0.000 0.970 13 N HN 0.082 nan 8.380 nan 0.000 0.462 14 C N 1.905 121.207 119.300 0.004 0.000 2.642 14 C HA 0.063 4.523 4.460 0.000 0.000 0.420 14 C C 1.786 176.768 174.990 -0.012 0.000 1.349 14 C CA 0.171 59.181 59.018 -0.013 0.000 1.821 14 C CB 0.263 27.958 27.740 -0.075 0.000 2.637 14 C HN 0.417 nan 8.230 nan 0.000 0.605 15 K N 2.362 122.759 120.400 -0.005 0.000 2.266 15 K HA 0.369 4.689 4.320 0.000 0.000 0.209 15 K C -0.091 176.505 176.600 -0.007 0.000 1.065 15 K CA 0.281 56.565 56.287 -0.004 0.000 0.946 15 K CB 0.136 32.638 32.500 0.002 0.000 1.069 15 K HN 0.656 nan 8.250 nan 0.000 0.472 16 I N 1.458 122.025 120.570 -0.005 0.000 7.982 16 I HA -0.199 3.971 4.170 0.000 0.000 0.126 16 I C -1.287 174.829 176.117 -0.003 0.000 1.849 16 I CA 0.043 61.339 61.300 -0.006 0.000 2.037 16 I CB -0.942 37.052 38.000 -0.010 0.000 3.748 16 I HN -0.075 nan 8.210 nan 0.000 0.169 17 V N 5.758 125.671 119.914 -0.001 0.000 2.924 17 V HA 0.345 4.465 4.120 0.000 0.000 0.300 17 V C -0.022 176.072 176.094 0.000 0.000 1.227 17 V CA -0.998 61.303 62.300 0.000 0.000 0.954 17 V CB 2.288 34.113 31.823 0.002 0.000 1.055 17 V HN 0.690 nan 8.190 nan 0.000 0.429 18 K N 3.723 124.123 120.400 0.000 0.000 2.262 18 K HA 0.551 4.871 4.320 0.000 0.000 0.282 18 K C -0.525 176.076 176.600 0.001 0.000 1.066 18 K CA -0.529 55.758 56.287 0.000 0.000 0.901 18 K CB 0.736 33.236 32.500 -0.000 0.000 1.089 18 K HN 0.627 nan 8.250 nan 0.000 0.476 19 R N 3.754 124.254 120.500 0.001 0.000 2.494 19 R HA 0.145 4.485 4.340 0.000 0.000 0.305 19 R C -0.378 175.923 176.300 0.002 0.000 0.959 19 R CA -0.606 55.495 56.100 0.002 0.000 0.864 19 R CB 1.258 31.559 30.300 0.002 0.000 1.159 19 R HN 0.833 nan 8.270 nan 0.000 0.446 20 D N 1.177 121.577 120.400 0.001 0.000 3.771 20 D HA -0.252 4.388 4.640 0.000 0.000 0.145 20 D C 0.662 176.963 176.300 0.001 0.000 0.892 20 D CA 2.372 56.372 54.000 0.001 0.000 1.080 20 D CB -0.817 39.984 40.800 0.001 0.000 0.498 20 D HN 0.784 nan 8.370 nan 0.000 0.499 21 G N -0.737 108.063 108.800 0.001 0.000 4.547 21 G HA2 0.515 4.475 3.960 0.000 0.000 0.301 21 G HA3 0.515 4.475 3.960 0.000 0.000 0.301 21 G C -0.985 173.915 174.900 0.001 0.000 1.240 21 G CA -0.034 45.067 45.100 0.001 0.000 0.970 21 G HN 0.308 nan 8.290 nan 0.000 0.574 22 V N 1.483 121.397 119.914 0.001 0.000 2.567 22 V HA 0.322 4.442 4.120 0.000 0.000 0.298 22 V C -0.247 175.848 176.094 0.001 0.000 1.047 22 V CA -0.772 61.529 62.300 0.001 0.000 0.880 22 V CB 1.934 33.758 31.823 0.002 0.000 1.009 22 V HN 0.311 nan 8.190 nan 0.000 0.429 23 I N 5.546 126.116 120.570 0.001 0.000 2.452 23 I HA 0.327 4.497 4.170 0.000 0.000 0.287 23 I C 0.659 176.777 176.117 0.001 0.000 1.079 23 I CA 0.295 61.595 61.300 0.000 0.000 1.387 23 I CB 0.401 38.400 38.000 -0.001 0.000 1.404 23 I HN 0.542 nan 8.210 nan 0.000 0.522 24 R N 4.459 124.960 120.500 0.002 0.000 2.902 24 R HA 0.808 5.148 4.340 0.000 0.000 0.258 24 R C -1.338 174.964 176.300 0.003 0.000 1.071 24 R CA -0.961 55.141 56.100 0.004 0.000 1.024 24 R CB 2.404 32.707 30.300 0.006 0.000 1.184 24 R HN 0.277 nan 8.270 nan 0.000 0.492 25 V N 3.082 123.000 119.914 0.006 0.000 2.525 25 V HA 0.405 4.525 4.120 0.000 0.000 0.299 25 V C -0.769 175.335 176.094 0.016 0.000 1.034 25 V CA -0.765 61.538 62.300 0.004 0.000 0.863 25 V CB 1.798 33.619 31.823 -0.003 0.000 0.999 25 V HN 0.488 nan 8.190 nan 0.000 0.423 26 I N 3.457 124.037 120.570 0.016 0.000 2.493 26 I HA 0.566 4.736 4.170 0.000 0.000 0.298 26 I C -0.097 176.041 176.117 0.036 0.000 0.998 26 I CA -0.725 60.591 61.300 0.026 0.000 1.137 26 I CB 1.508 39.518 38.000 0.018 0.000 1.310 26 I HN 0.620 nan 8.210 nan 0.000 0.445 27 c N 3.304 121.937 118.600 0.055 0.000 2.547 27 c HA 0.501 5.071 4.570 0.000 0.000 0.313 27 c C 1.447 175.568 174.090 0.052 0.000 1.191 27 c CA -0.170 56.204 56.329 0.075 0.000 1.474 27 c CB 1.605 44.211 42.510 0.160 0.000 2.081 27 c HN 0.987 nan 8.230 nan 0.000 0.476 28 S N 2.551 118.277 115.700 0.044 0.000 2.470 28 S HA 0.073 4.543 4.470 0.000 0.000 0.222 28 S C 1.687 176.303 174.600 0.027 0.000 1.024 28 S CA 0.718 58.934 58.200 0.028 0.000 0.931 28 S CB -0.140 63.072 63.200 0.021 0.000 0.791 28 S HN 0.984 nan 8.310 nan 0.000 0.513 29 A N 1.232 124.079 122.820 0.044 0.000 1.873 29 A HA 0.187 4.507 4.320 0.000 0.000 0.215 29 A C 1.019 178.605 177.584 0.003 0.000 1.186 29 A CA 1.231 53.290 52.037 0.036 0.000 0.616 29 A CB -0.221 18.820 19.000 0.067 0.000 0.823 29 A HN 0.456 nan 8.150 nan 0.000 0.442 30 E N -1.986 118.211 120.200 -0.005 0.000 2.302 30 E HA 0.421 4.771 4.350 0.000 0.000 0.263 30 E C -2.352 174.183 176.600 -0.109 0.000 0.897 30 E CA -2.150 54.172 56.400 -0.128 0.000 0.809 30 E CB 1.701 31.175 29.700 -0.376 0.000 1.270 30 E HN -0.067 nan 8.360 nan 0.000 0.410 31 P HA -0.276 nan 4.420 nan 0.000 0.217 31 P C 0.530 177.805 177.300 -0.041 0.000 1.162 31 P CA 1.744 64.821 63.100 -0.038 0.000 0.901 31 P CB 0.234 31.911 31.700 -0.038 0.000 0.793 32 K N -1.535 118.807 120.400 -0.096 0.000 2.228 32 K HA -0.221 4.099 4.320 0.000 0.000 0.205 32 K C 1.865 178.478 176.600 0.022 0.000 1.045 32 K CA 1.464 57.711 56.287 -0.066 0.000 0.931 32 K CB -0.810 31.619 32.500 -0.117 0.000 0.727 32 K HN 0.500 nan 8.250 nan 0.000 0.458 33 H N 0.258 119.328 119.070 -0.000 0.000 2.563 33 H HA 0.029 4.585 4.556 -0.000 0.000 0.272 33 H C 0.418 175.746 175.328 -0.000 0.000 1.005 33 H CA -0.193 55.855 56.048 -0.000 0.000 1.171 33 H CB 0.210 29.972 29.762 -0.000 0.000 1.351 33 H HN 0.043 nan 8.280 nan 0.000 0.602 34 K N 1.765 122.230 120.400 0.108 0.000 2.322 34 K HA 0.102 4.422 4.320 0.000 0.000 0.283 34 K C -0.640 175.987 176.600 0.045 0.000 1.042 34 K CA -0.020 56.304 56.287 0.061 0.000 0.958 34 K CB 0.616 33.139 32.500 0.038 0.000 0.984 34 K HN 0.241 nan 8.250 nan 0.000 0.473 35 Q N 2.429 122.248 119.800 0.031 0.000 2.501 35 Q HA 0.459 4.799 4.340 0.000 0.000 0.288 35 Q C -0.975 175.033 176.000 0.014 0.000 1.051 35 Q CA -1.055 54.761 55.803 0.022 0.000 0.788 35 Q CB 2.724 31.473 28.738 0.018 0.000 1.469 35 Q HN 0.547 nan 8.270 nan 0.000 0.416 36 R N 0.124 120.630 120.500 0.010 0.000 3.080 36 R HA 0.228 4.568 4.340 0.000 0.000 0.248 36 R C -1.116 175.187 176.300 0.005 0.000 1.324 36 R CA -0.505 55.599 56.100 0.007 0.000 1.036 36 R CB 1.272 31.576 30.300 0.007 0.000 1.360 36 R HN 0.770 nan 8.270 nan 0.000 0.479 37 Q N 0.319 120.121 119.800 0.004 0.000 2.413 37 Q HA -0.169 4.171 4.340 0.000 0.000 0.364 37 Q C -1.023 174.978 176.000 0.002 0.000 1.359 37 Q CA 0.877 56.682 55.803 0.003 0.000 1.097 37 Q CB -1.328 27.412 28.738 0.003 0.000 1.286 37 Q HN 0.679 nan 8.270 nan 0.000 0.358 38 G N 0.000 108.801 108.800 0.001 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 45.100 45.100 -0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000