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 2hi5_1_A DATA FIRST_RESID 6 DATA SEQUENCE PAKAAFDSLQ ASATEYIGYA WAMVVVIVGA TIGIKLFKKF TS 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.276 177.300 -0.040 0.000 1.155 6 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 6 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 7 A N 0.944 123.735 122.820 -0.047 0.000 1.929 7 A HA -0.060 4.259 4.320 -0.002 0.000 0.216 7 A C 2.072 179.627 177.584 -0.049 0.000 1.176 7 A CA 1.905 53.878 52.037 -0.107 0.000 0.628 7 A CB -0.312 18.637 19.000 -0.085 0.000 0.816 7 A HN 0.298 nan 8.150 nan 0.000 0.444 8 K N -0.156 120.277 120.400 0.056 0.000 2.057 8 K HA -0.046 4.273 4.320 -0.002 0.000 0.207 8 K C 2.279 178.949 176.600 0.118 0.000 1.049 8 K CA 1.124 57.494 56.287 0.138 0.000 0.931 8 K CB -0.294 32.264 32.500 0.096 0.000 0.714 8 K HN 0.424 nan 8.250 nan 0.000 0.440 9 A N 1.444 124.296 122.820 0.054 0.000 1.930 9 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 9 A C 2.349 179.955 177.584 0.036 0.000 1.175 9 A CA 1.723 53.786 52.037 0.042 0.000 0.627 9 A CB -0.608 18.403 19.000 0.018 0.000 0.815 9 A HN 0.328 nan 8.150 nan 0.000 0.443 10 A N -1.232 121.581 122.820 -0.013 0.000 1.933 10 A HA -0.003 4.316 4.320 -0.002 0.000 0.218 10 A C 1.891 179.472 177.584 -0.004 0.000 1.175 10 A CA 1.497 53.497 52.037 -0.062 0.000 0.628 10 A CB -0.672 18.219 19.000 -0.182 0.000 0.814 10 A HN 0.426 nan 8.150 nan 0.000 0.444 11 F N 0.710 120.670 119.950 0.016 0.000 2.234 11 F HA -0.089 4.437 4.527 -0.001 0.000 0.299 11 F C 2.093 177.905 175.800 0.021 0.000 1.087 11 F CA 0.901 58.913 58.000 0.019 0.000 1.340 11 F CB -0.376 38.632 39.000 0.014 0.000 1.031 11 F HN 0.286 nan 8.300 nan 0.000 0.500 12 D N -0.725 119.800 120.400 0.207 0.000 2.117 12 D HA -0.125 4.514 4.640 -0.002 0.000 0.198 12 D C 2.345 178.703 176.300 0.097 0.000 0.982 12 D CA 1.431 55.503 54.000 0.121 0.000 0.828 12 D CB -0.082 40.767 40.800 0.082 0.000 0.967 12 D HN 0.165 nan 8.370 nan 0.000 0.464 13 S N 0.604 116.356 115.700 0.086 0.000 2.383 13 S HA -0.056 4.413 4.470 -0.002 0.000 0.227 13 S C 2.230 176.878 174.600 0.079 0.000 1.026 13 S CA 0.431 58.669 58.200 0.063 0.000 0.981 13 S CB -0.115 63.109 63.200 0.040 0.000 0.818 13 S HN 0.245 nan 8.310 nan 0.000 0.472 14 L N 1.072 122.366 121.223 0.120 0.000 2.093 14 L HA -0.053 4.286 4.340 -0.002 0.000 0.208 14 L C 2.222 179.179 176.870 0.146 0.000 1.085 14 L CA 0.972 55.903 54.840 0.152 0.000 0.755 14 L CB -0.368 41.835 42.059 0.240 0.000 0.904 14 L HN 0.327 nan 8.230 nan 0.000 0.435 15 Q N 0.365 120.245 119.800 0.133 0.000 2.319 15 Q HA -0.028 4.311 4.340 -0.002 0.000 0.217 15 Q C 1.755 177.797 176.000 0.071 0.000 0.924 15 Q CA 0.276 56.134 55.803 0.093 0.000 0.964 15 Q CB 0.042 28.822 28.738 0.069 0.000 1.025 15 Q HN 0.438 nan 8.270 nan 0.000 0.465 16 A N -0.228 122.634 122.820 0.070 0.000 2.000 16 A HA -0.389 3.930 4.320 -0.002 0.000 0.235 16 A C 2.117 179.737 177.584 0.061 0.000 1.669 16 A CA 2.573 54.644 52.037 0.056 0.000 0.728 16 A CB -1.000 18.027 19.000 0.045 0.000 0.836 16 A HN 0.585 nan 8.150 nan 0.000 0.534 17 S N -0.777 114.976 115.700 0.089 0.000 2.382 17 S HA 0.043 4.512 4.470 -0.002 0.000 0.228 17 S C 2.269 176.985 174.600 0.193 0.000 1.027 17 S CA 1.298 59.561 58.200 0.105 0.000 0.991 17 S CB -0.533 62.762 63.200 0.160 0.000 0.823 17 S HN 1.038 nan 8.310 nan 0.000 0.469 18 A N 1.404 124.347 122.820 0.205 0.000 1.972 18 A HA -0.113 4.206 4.320 -0.002 0.000 0.219 18 A C 2.272 179.935 177.584 0.132 0.000 1.169 18 A CA 1.950 54.110 52.037 0.205 0.000 0.635 18 A CB -1.191 17.861 19.000 0.087 0.000 0.810 18 A HN 0.489 nan 8.150 nan 0.000 0.446 19 T N 0.055 114.658 114.554 0.081 0.000 2.867 19 T HA -0.102 4.247 4.350 -0.002 0.000 0.268 19 T C 1.672 176.383 174.700 0.018 0.000 1.057 19 T CA 1.517 63.647 62.100 0.049 0.000 1.136 19 T CB -0.202 68.699 68.868 0.055 0.000 0.874 19 T HN 0.690 nan 8.240 nan 0.000 0.466 20 E N 0.284 120.481 120.200 -0.005 0.000 2.047 20 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 20 E C 1.941 178.496 176.600 -0.076 0.000 0.987 20 E CA 1.096 57.436 56.400 -0.101 0.000 0.799 20 E CB -0.298 29.314 29.700 -0.147 0.000 0.752 20 E HN 0.513 nan 8.360 nan 0.000 0.449 21 Y N 0.742 121.080 120.300 0.063 0.000 2.165 21 Y HA -0.203 4.346 4.550 -0.002 0.000 0.286 21 Y C 2.221 178.090 175.900 -0.052 0.000 1.155 21 Y CA 1.097 59.254 58.100 0.096 0.000 1.164 21 Y CB -0.275 38.194 38.460 0.015 0.000 0.978 21 Y HN 0.028 nan 8.280 nan 0.000 0.513 22 I N -0.731 119.813 120.570 -0.044 0.000 2.394 22 I HA -0.236 3.933 4.170 -0.002 0.000 0.251 22 I C 2.541 178.205 176.117 -0.755 0.000 1.136 22 I CA 1.416 62.421 61.300 -0.493 0.000 1.425 22 I CB -0.612 37.116 38.000 -0.453 0.000 1.079 22 I HN 0.272 nan 8.210 nan 0.000 0.425 23 G N -0.453 108.239 108.800 -0.181 0.000 2.402 23 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.216 23 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.216 23 G C 1.404 176.390 174.900 0.144 0.000 1.162 23 G CA 0.483 45.688 45.100 0.175 0.000 0.777 23 G HN 0.272 nan 8.290 nan 0.000 0.539 24 Y N 1.268 121.595 120.300 0.046 0.000 2.274 24 Y HA 0.081 4.630 4.550 -0.002 0.000 0.290 24 Y C 2.945 178.867 175.900 0.036 0.000 1.145 24 Y CA 0.298 58.425 58.100 0.045 0.000 1.203 24 Y CB -0.357 38.112 38.460 0.015 0.000 0.984 24 Y HN 0.244 nan 8.280 nan 0.000 0.533 25 A N -1.381 121.468 122.820 0.049 0.000 2.263 25 A HA -0.117 4.202 4.320 -0.002 0.000 0.205 25 A C 1.402 179.067 177.584 0.135 0.000 1.226 25 A CA 0.709 52.695 52.037 -0.086 0.000 0.810 25 A CB -0.891 17.853 19.000 -0.426 0.000 0.784 25 A HN 0.587 nan 8.150 nan 0.000 0.486 26 W N -1.709 119.647 121.300 0.094 0.000 2.893 26 W HA 0.285 4.943 4.660 -0.003 0.000 0.253 26 W C 2.363 178.916 176.519 0.057 0.000 1.171 26 W CA 0.263 57.643 57.345 0.059 0.000 1.480 26 W CB -0.651 28.832 29.460 0.039 0.000 0.963 26 W HN 0.348 nan 8.180 nan 0.000 0.637 27 A N 0.441 123.438 122.820 0.295 0.000 1.898 27 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 27 A C 1.983 179.653 177.584 0.143 0.000 1.181 27 A CA 1.779 53.931 52.037 0.192 0.000 0.620 27 A CB -0.832 18.278 19.000 0.184 0.000 0.819 27 A HN 0.171 nan 8.150 nan 0.000 0.442 28 M N -0.175 119.507 119.600 0.136 0.000 2.117 28 M HA -0.130 4.349 4.480 -0.002 0.000 0.262 28 M C 1.787 178.135 176.300 0.081 0.000 1.065 28 M CA 1.704 57.058 55.300 0.090 0.000 1.114 28 M CB -0.134 32.507 32.600 0.069 0.000 1.361 28 M HN 0.237 nan 8.290 nan 0.000 0.408 29 V N -0.770 119.205 119.914 0.100 0.000 2.809 29 V HA -0.167 3.952 4.120 -0.002 0.000 0.256 29 V C 2.201 178.353 176.094 0.096 0.000 1.080 29 V CA 0.969 63.326 62.300 0.095 0.000 1.102 29 V CB -0.654 31.239 31.823 0.116 0.000 0.705 29 V HN 0.339 nan 8.190 nan 0.000 0.475 30 V N -0.010 119.969 119.914 0.108 0.000 2.407 30 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 30 V C 2.410 178.542 176.094 0.063 0.000 1.055 30 V CA 1.878 64.229 62.300 0.084 0.000 1.049 30 V CB -0.189 31.684 31.823 0.085 0.000 0.662 30 V HN 0.450 nan 8.190 nan 0.000 0.455 31 V N -0.203 119.747 119.914 0.060 0.000 2.379 31 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 31 V C 2.132 178.249 176.094 0.039 0.000 1.044 31 V CA 1.940 64.267 62.300 0.045 0.000 1.036 31 V CB -0.443 31.405 31.823 0.041 0.000 0.664 31 V HN 0.435 nan 8.190 nan 0.000 0.453 32 I N -0.182 120.413 120.570 0.042 0.000 2.252 32 I HA -0.169 4.000 4.170 -0.002 0.000 0.245 32 I C 2.332 178.471 176.117 0.037 0.000 1.102 32 I CA 1.146 62.467 61.300 0.035 0.000 1.385 32 I CB -0.396 37.626 38.000 0.036 0.000 1.064 32 I HN 0.142 nan 8.210 nan 0.000 0.414 33 V N 1.090 121.031 119.914 0.045 0.000 2.548 33 V HA -0.132 3.987 4.120 -0.002 0.000 0.249 33 V C 2.551 178.670 176.094 0.042 0.000 1.055 33 V CA 1.906 64.233 62.300 0.044 0.000 1.065 33 V CB -1.123 30.731 31.823 0.051 0.000 0.681 33 V HN 0.557 nan 8.190 nan 0.000 0.462 34 G N 0.094 108.918 108.800 0.041 0.000 2.408 34 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.217 34 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.217 34 G C 1.009 175.932 174.900 0.038 0.000 1.150 34 G CA 0.535 45.659 45.100 0.040 0.000 0.776 34 G HN 0.635 nan 8.290 nan 0.000 0.542 35 A N 0.317 123.156 122.820 0.031 0.000 2.770 35 A HA 0.514 4.833 4.320 -0.002 0.000 0.292 35 A C 1.115 178.716 177.584 0.028 0.000 1.604 35 A CA 1.204 53.254 52.037 0.022 0.000 1.271 35 A CB -0.562 18.446 19.000 0.013 0.000 1.075 35 A HN 0.502 nan 8.150 nan 0.000 0.573 36 T N 0.556 115.127 114.554 0.028 0.000 5.285 36 T HA -0.154 4.195 4.350 -0.002 0.000 0.266 36 T C 1.286 176.016 174.700 0.050 0.000 2.219 36 T CA 0.363 62.483 62.100 0.032 0.000 3.806 36 T CB -1.477 67.409 68.868 0.029 0.000 0.172 36 T HN 0.395 nan 8.240 nan 0.000 0.478 37 I N 1.851 122.453 120.570 0.055 0.000 2.252 37 I HA 0.007 4.176 4.170 -0.002 0.000 0.245 37 I C 2.798 178.971 176.117 0.093 0.000 1.102 37 I CA 1.924 63.264 61.300 0.066 0.000 1.385 37 I CB -0.473 37.561 38.000 0.057 0.000 1.064 37 I HN 0.473 nan 8.210 nan 0.000 0.414 38 G N 1.239 110.099 108.800 0.100 0.000 2.414 38 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.215 38 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.215 38 G C 1.689 176.745 174.900 0.259 0.000 1.188 38 G CA 0.569 45.764 45.100 0.158 0.000 0.783 38 G HN 0.291 nan 8.290 nan 0.000 0.537 39 I N 0.239 120.900 120.570 0.151 0.000 2.315 39 I HA -0.085 4.083 4.170 -0.002 0.000 0.248 39 I C 2.555 178.767 176.117 0.159 0.000 1.117 39 I CA 0.789 62.149 61.300 0.100 0.000 1.404 39 I CB -0.052 37.928 38.000 -0.035 0.000 1.071 39 I HN -0.021 nan 8.210 nan 0.000 0.419 40 K N 0.773 121.248 120.400 0.125 0.000 2.211 40 K HA -0.017 4.302 4.320 -0.002 0.000 0.203 40 K C 2.043 178.738 176.600 0.158 0.000 1.050 40 K CA 1.020 57.378 56.287 0.118 0.000 0.945 40 K CB -0.370 32.179 32.500 0.083 0.000 0.732 40 K HN 0.359 nan 8.250 nan 0.000 0.451 41 L N -0.596 120.739 121.223 0.186 0.000 2.093 41 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 41 L C 2.112 179.122 176.870 0.234 0.000 1.085 41 L CA 0.878 55.841 54.840 0.205 0.000 0.755 41 L CB -0.335 41.821 42.059 0.163 0.000 0.904 41 L HN -0.001 nan 8.230 nan 0.000 0.435 42 F N 0.304 120.260 119.950 0.010 0.000 2.126 42 F HA -0.245 4.280 4.527 -0.002 0.000 0.299 42 F C 2.562 178.403 175.800 0.067 0.000 1.096 42 F CA 1.358 59.320 58.000 -0.063 0.000 1.255 42 F CB -0.297 38.648 39.000 -0.091 0.000 0.997 42 F HN -0.098 nan 8.300 nan 0.000 0.479 43 K N 0.351 120.909 120.400 0.262 0.000 2.097 43 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 43 K C 2.019 178.720 176.600 0.168 0.000 1.049 43 K CA 0.965 57.357 56.287 0.176 0.000 0.933 43 K CB -0.345 32.229 32.500 0.123 0.000 0.717 43 K HN 0.169 nan 8.250 nan 0.000 0.442 44 K N 0.167 120.684 120.400 0.195 0.000 2.026 44 K HA -0.081 4.237 4.320 -0.002 0.000 0.208 44 K C 2.225 178.922 176.600 0.161 0.000 1.048 44 K CA 1.082 57.461 56.287 0.154 0.000 0.929 44 K CB -0.553 32.033 32.500 0.143 0.000 0.713 44 K HN 0.069 nan 8.250 nan 0.000 0.439 45 F N 1.800 121.745 119.950 -0.009 0.000 2.095 45 F HA -0.203 4.325 4.527 0.002 0.000 0.298 45 F C 2.642 178.439 175.800 -0.004 0.000 1.104 45 F CA 1.435 59.417 58.000 -0.029 0.000 1.232 45 F CB -1.080 37.874 39.000 -0.077 0.000 0.987 45 F HN 0.044 nan 8.300 nan 0.000 0.475 46 T N -0.598 114.093 114.554 0.227 0.000 2.746 46 T HA -0.116 4.233 4.350 -0.002 0.000 0.267 46 T C 1.332 176.084 174.700 0.085 0.000 1.039 46 T CA 1.164 63.347 62.100 0.138 0.000 1.142 46 T CB -0.338 68.607 68.868 0.128 0.000 0.866 46 T HN 0.056 nan 8.240 nan 0.000 0.444 47 S N 0.000 115.746 115.700 0.077 0.000 2.498 47 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 47 S CA 0.000 58.226 58.200 0.044 0.000 1.107 47 S CB 0.000 63.224 63.200 0.040 0.000 0.593 47 S HN 0.000 nan 8.310 nan 0.000 0.517