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 1mhi_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGDH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 4.535 4.527 0.014 0.000 0.279 1 F C 0.000 175.800 175.800 -0.000 0.000 0.967 1 F CA 0.000 58.002 58.000 0.003 0.000 1.383 1 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 2 V N 4.866 124.924 119.914 0.241 0.000 2.359 2 V HA -0.284 3.904 4.120 0.114 0.000 0.216 2 V C -0.050 176.087 176.094 0.072 0.000 1.543 2 V CA 1.054 63.441 62.300 0.145 0.000 1.541 2 V CB -1.113 30.842 31.823 0.220 0.000 1.462 2 V HN 0.238 8.639 8.190 0.352 0.000 0.490 3 N N 7.501 126.232 118.700 0.052 0.000 2.734 3 N HA -0.276 4.469 4.740 0.008 0.000 0.201 3 N C -0.692 174.803 175.510 -0.025 0.000 1.458 3 N CA 0.746 53.803 53.050 0.011 0.000 0.931 3 N CB -0.854 37.639 38.487 0.010 0.000 1.119 3 N HN 0.496 8.836 8.380 0.065 0.078 0.454 4 Q N -0.047 119.739 119.800 -0.024 0.000 3.087 4 Q HA 0.113 4.360 4.340 -0.155 0.000 0.202 4 Q C -0.286 175.642 176.000 -0.119 0.000 1.163 4 Q CA -0.647 55.099 55.803 -0.095 0.000 0.389 4 Q CB 0.235 28.953 28.738 -0.033 0.000 5.541 4 Q HN 0.000 8.131 8.270 0.012 0.146 0.301 5 H N 1.032 120.131 119.070 0.048 0.000 3.198 5 H HA 0.155 4.735 4.556 0.040 0.000 0.255 5 H C -0.897 174.480 175.328 0.081 0.000 1.729 5 H CA 0.077 56.156 56.048 0.052 0.000 1.495 5 H CB -2.239 27.552 29.762 0.048 0.000 1.807 5 H HN 0.176 8.463 8.280 0.013 0.000 0.554 6 L N -0.769 120.540 121.223 0.143 0.000 2.296 6 L HA 0.439 4.959 4.340 0.299 0.000 0.286 6 L C -1.389 175.544 176.870 0.104 0.000 1.023 6 L CA -0.527 54.397 54.840 0.139 0.000 0.812 6 L CB 0.842 42.824 42.059 -0.127 0.000 1.223 6 L HN -0.513 7.765 8.230 0.079 0.000 0.421 7 C N 3.712 123.098 119.300 0.142 0.000 2.803 7 C HA 0.260 4.774 4.460 0.091 0.000 0.389 7 C C 1.788 176.840 174.990 0.104 0.000 1.433 7 C CA -1.178 57.904 59.018 0.107 0.000 1.714 7 C CB 3.362 31.162 27.740 0.098 0.000 2.106 7 C HN 0.527 8.878 8.230 0.201 0.000 0.480 8 G N 1.417 110.281 108.800 0.108 0.000 3.382 8 G HA2 -0.611 3.461 3.960 0.186 0.000 0.368 8 G HA3 -0.611 3.422 3.960 0.121 0.000 0.368 8 G C 0.190 175.161 174.900 0.118 0.000 1.917 8 G CA 3.059 48.240 45.100 0.136 0.000 2.149 8 G HN 0.525 8.878 8.290 0.104 0.000 1.021 9 D N 2.089 122.546 120.400 0.094 0.000 2.202 9 D HA -0.181 4.490 4.640 0.052 0.000 0.214 9 D C 1.789 178.125 176.300 0.061 0.000 0.967 9 D CA 2.833 56.873 54.000 0.066 0.000 0.871 9 D CB -1.076 39.765 40.800 0.069 0.000 1.020 9 D HN 0.291 8.721 8.370 0.101 0.000 0.474 10 H N 3.151 122.209 119.070 -0.019 0.000 2.387 10 H HA -0.126 4.605 4.556 -0.040 -0.199 0.299 10 H C 2.238 177.539 175.328 -0.045 0.000 1.090 10 H CA 2.439 58.470 56.048 -0.028 0.000 1.332 10 H CB 0.043 29.804 29.762 -0.002 0.000 1.386 10 H HN -0.541 7.847 8.280 0.180 0.000 0.516 11 L N -1.520 119.669 121.223 -0.056 0.000 1.994 11 L HA -0.254 3.983 4.340 -0.172 0.000 0.208 11 L C 1.403 178.148 176.870 -0.208 0.000 1.071 11 L CA 3.366 58.132 54.840 -0.124 0.000 0.745 11 L CB -0.467 41.577 42.059 -0.025 0.000 0.892 11 L HN 0.384 8.525 8.230 0.053 0.121 0.431 12 V N -0.658 119.053 119.914 -0.337 0.000 2.295 12 V HA -0.561 3.100 4.120 -0.766 0.000 0.246 12 V C 1.000 177.006 176.094 -0.145 0.000 1.049 12 V CA 4.168 66.115 62.300 -0.588 0.000 1.024 12 V CB -0.278 30.994 31.823 -0.919 0.000 0.648 12 V HN -0.765 7.277 8.190 -0.246 0.000 0.447 13 E N -0.397 119.741 120.200 -0.104 0.000 2.108 13 E HA -0.553 3.759 4.350 -0.063 0.000 0.203 13 E C 1.893 178.460 176.600 -0.056 0.000 1.022 13 E CA 3.801 60.166 56.400 -0.059 0.000 0.823 13 E CB -0.158 29.526 29.700 -0.027 0.000 0.744 13 E HN 0.100 8.394 8.360 -0.110 0.000 0.456 14 A N -0.700 122.046 122.820 -0.123 0.000 1.855 14 A HA -0.250 3.966 4.320 -0.173 0.000 0.215 14 A C 2.138 179.686 177.584 -0.060 0.000 1.191 14 A CA 3.080 55.030 52.037 -0.144 0.000 0.613 14 A CB -0.780 18.089 19.000 -0.218 0.000 0.829 14 A HN -0.105 7.768 8.150 -0.155 0.184 0.442 15 L N -1.778 119.422 121.223 -0.037 0.000 2.064 15 L HA -0.526 3.801 4.340 -0.021 0.000 0.216 15 L C 2.058 178.988 176.870 0.100 0.000 1.077 15 L CA 3.551 58.404 54.840 0.021 0.000 0.766 15 L CB -0.574 41.486 42.059 0.002 0.000 0.890 15 L HN 0.234 8.247 8.230 -0.091 0.163 0.435 16 Y N -0.799 119.557 120.300 0.094 0.000 2.109 16 Y HA -0.479 4.100 4.550 0.048 0.000 0.285 16 Y C 2.034 177.878 175.900 -0.094 0.000 1.131 16 Y CA 3.910 61.992 58.100 -0.030 0.000 1.121 16 Y CB 0.277 38.592 38.460 -0.242 0.000 0.987 16 Y HN 0.141 8.578 8.280 0.281 0.011 0.495 17 L N -2.312 118.951 121.223 0.067 0.000 2.064 17 L HA -0.507 3.825 4.340 -0.014 0.000 0.216 17 L C 1.836 178.658 176.870 -0.080 0.000 1.077 17 L CA 2.982 57.787 54.840 -0.057 0.000 0.766 17 L CB 0.052 41.984 42.059 -0.211 0.000 0.890 17 L HN -0.110 8.176 8.230 0.092 0.000 0.435 18 V N -2.426 117.441 119.914 -0.078 0.000 2.239 18 V HA -0.276 3.824 4.120 -0.033 0.000 0.242 18 V C 0.644 176.670 176.094 -0.113 0.000 1.038 18 V CA 4.018 66.279 62.300 -0.065 0.000 1.002 18 V CB 0.754 32.549 31.823 -0.047 0.000 0.641 18 V HN 0.124 8.259 8.190 -0.067 0.015 0.449 19 C N -3.687 115.514 119.300 -0.165 0.000 2.660 19 C HA 0.447 4.951 4.460 -0.184 -0.154 0.265 19 C C 1.042 175.803 174.990 -0.380 0.000 1.573 19 C CA -1.228 57.658 59.018 -0.220 0.000 1.751 19 C CB -0.737 26.884 27.740 -0.199 0.000 3.033 19 C HN 0.484 8.629 8.230 -0.142 0.000 0.511 20 G N 1.200 109.627 108.800 -0.622 0.000 2.498 20 G HA2 -0.355 2.407 3.960 -1.998 0.000 0.219 20 G HA3 -0.355 2.411 3.960 -2.090 -0.060 0.219 20 G C -0.248 174.188 174.900 -0.774 0.000 1.119 20 G CA 2.746 46.946 45.100 -1.501 0.000 0.766 20 G HN 0.457 8.397 8.290 -0.462 0.073 0.552 21 E N -2.754 117.216 120.200 -0.383 0.000 2.489 21 E HA 0.090 4.360 4.350 -0.133 0.000 0.204 21 E C 0.446 176.966 176.600 -0.134 0.000 1.006 21 E CA -0.348 55.946 56.400 -0.176 0.000 0.936 21 E CB -1.407 28.229 29.700 -0.107 0.000 1.002 21 E HN 0.178 8.252 8.360 -0.360 0.071 0.488 22 R N -0.260 120.133 120.500 -0.179 0.000 2.048 22 R HA 0.048 4.334 4.340 -0.089 0.000 0.221 22 R C 1.265 177.482 176.300 -0.138 0.000 1.174 22 R CA 1.339 57.352 56.100 -0.144 0.000 0.971 22 R CB 1.087 31.278 30.300 -0.181 0.000 0.863 22 R HN -0.371 7.561 8.270 -0.249 0.189 0.439 23 G N -3.324 105.320 108.800 -0.259 0.000 3.791 23 G HA2 -0.088 3.856 3.960 -0.026 0.000 0.176 23 G HA3 -0.088 3.536 3.960 -0.560 0.000 0.176 23 G C -1.138 173.649 174.900 -0.187 0.000 1.298 23 G CA 0.346 45.283 45.100 -0.272 0.000 0.928 23 G HN -0.572 7.535 8.290 -0.305 0.000 0.546 24 F N -0.293 119.237 119.950 -0.700 0.000 2.418 24 F HA -0.268 4.040 4.527 -0.365 0.000 0.472 24 F C -1.907 173.832 175.800 -0.102 0.000 1.194 24 F CA -0.678 57.113 58.000 -0.348 0.000 1.571 24 F CB -1.298 37.645 39.000 -0.094 0.000 2.305 24 F HN -0.141 7.608 8.300 -0.919 0.000 0.708 25 F N 4.232 124.101 119.950 -0.136 0.000 2.666 25 F HA 0.107 4.546 4.527 -0.147 0.000 0.362 25 F C 0.281 175.947 175.800 -0.223 0.000 1.190 25 F CA -3.071 54.833 58.000 -0.161 0.000 1.328 25 F CB -2.489 36.468 39.000 -0.071 0.000 1.682 25 F HN -0.169 7.569 8.300 -0.936 0.000 0.623 26 Y N 5.854 125.843 120.300 -0.518 0.000 3.127 26 Y HA -0.025 4.337 4.550 -0.312 0.000 0.387 26 Y C -1.743 174.041 175.900 -0.192 0.000 1.029 26 Y CA -1.863 55.967 58.100 -0.449 0.000 1.905 26 Y CB -1.793 36.136 38.460 -0.886 0.000 2.007 26 Y HN -0.045 7.766 8.280 -0.651 0.079 0.435 27 T N 2.945 117.377 114.554 -0.202 0.000 3.296 27 T HA 0.343 4.555 4.350 -0.362 -0.079 0.333 27 T C -1.563 173.072 174.700 -0.109 0.000 1.280 27 T CA -2.981 58.982 62.100 -0.228 0.000 1.558 27 T CB -0.490 68.268 68.868 -0.183 0.000 0.929 27 T HN -0.159 7.938 8.240 -0.068 0.102 0.596 28 P HA -0.283 4.100 4.420 -0.061 0.000 0.020 28 P C -2.000 175.164 177.300 -0.226 0.000 0.587 28 P CA 1.128 64.168 63.100 -0.100 0.000 1.026 28 P CB -0.155 31.540 31.700 -0.009 0.000 1.884 29 K N -2.445 117.836 120.400 -0.199 0.000 2.367 29 K HA 0.144 4.328 4.320 -0.226 0.000 0.272 29 K C -1.123 175.408 176.600 -0.115 0.000 1.046 29 K CA -0.816 55.341 56.287 -0.216 0.000 0.895 29 K CB 1.686 34.007 32.500 -0.297 0.000 1.512 29 K HN -0.338 7.802 8.250 -0.142 0.025 0.433 30 T N 0.000 114.499 114.554 -0.092 0.000 3.816 30 T HA 0.000 4.321 4.350 -0.048 0.000 0.228 30 T CA 0.000 62.067 62.100 -0.055 0.000 1.349 30 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 30 T HN 0.000 8.178 8.240 -0.104 0.000 0.658