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 1qiy_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQYLCGSH 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.823 175.800 0.039 0.000 0.967 1 F CA 0.000 58.015 58.000 0.025 0.000 1.383 1 F CB 0.000 39.011 39.000 0.019 0.000 1.145 2 V N 0.585 120.522 119.914 0.038 0.000 3.542 2 V HA 0.028 4.109 4.120 -0.065 0.000 0.296 2 V C 1.501 177.690 176.094 0.159 0.000 1.364 2 V CA 0.638 62.992 62.300 0.090 0.000 1.118 2 V CB -0.189 31.637 31.823 0.004 0.000 0.972 2 V HN 0.448 nan 8.190 nan 0.000 0.430 3 N N 0.805 119.585 118.700 0.133 0.000 2.069 3 N HA -0.224 4.477 4.740 -0.065 0.000 0.191 3 N C 1.794 177.378 175.510 0.123 0.000 1.031 3 N CA 1.658 54.776 53.050 0.113 0.000 0.852 3 N CB -0.180 38.363 38.487 0.093 0.000 1.018 3 N HN 0.556 nan 8.380 nan 0.000 0.423 4 Q N -1.019 118.868 119.800 0.145 0.000 2.119 4 Q HA -0.101 4.200 4.340 -0.065 0.000 0.201 4 Q C 1.684 177.782 176.000 0.163 0.000 0.972 4 Q CA 0.884 56.770 55.803 0.139 0.000 0.847 4 Q CB -0.185 28.639 28.738 0.143 0.000 0.903 4 Q HN 0.449 nan 8.270 nan 0.000 0.433 5 Y N 1.185 121.535 120.300 0.082 0.000 2.128 5 Y HA -0.239 4.274 4.550 -0.061 0.000 0.284 5 Y C 1.707 177.643 175.900 0.060 0.000 1.154 5 Y CA 1.519 59.662 58.100 0.073 0.000 1.149 5 Y CB -0.141 38.357 38.460 0.062 0.000 0.976 5 Y HN 0.018 nan 8.280 nan 0.000 0.505 6 L N -1.193 120.060 121.223 0.051 0.000 2.093 6 L HA -0.223 4.077 4.340 -0.065 0.000 0.208 6 L C 2.835 179.748 176.870 0.071 0.000 1.085 6 L CA 1.226 56.075 54.840 0.016 0.000 0.755 6 L CB -0.917 41.205 42.059 0.104 0.000 0.904 6 L HN 0.453 nan 8.230 nan 0.000 0.435 7 C N 0.528 119.875 119.300 0.079 0.000 2.440 7 C HA -0.037 4.384 4.460 -0.065 0.000 0.278 7 C C 2.881 177.901 174.990 0.050 0.000 1.295 7 C CA 0.807 59.881 59.018 0.092 0.000 1.738 7 C CB -1.187 26.588 27.740 0.058 0.000 1.987 7 C HN 0.616 nan 8.230 nan 0.000 0.492 8 G N 0.257 109.051 108.800 -0.011 0.000 2.432 8 G HA2 -0.213 3.708 3.960 -0.065 0.000 0.219 8 G HA3 -0.213 3.708 3.960 -0.065 0.000 0.219 8 G C 1.905 176.670 174.900 -0.224 0.000 1.135 8 G CA 1.414 46.478 45.100 -0.059 0.000 0.767 8 G HN 0.761 nan 8.290 nan 0.000 0.550 9 S N -0.333 115.202 115.700 -0.276 0.000 2.423 9 S HA -0.106 4.325 4.470 -0.065 0.000 0.231 9 S C 2.000 176.399 174.600 -0.334 0.000 1.014 9 S CA 1.208 59.200 58.200 -0.346 0.000 0.965 9 S CB -0.603 62.364 63.200 -0.388 0.000 0.785 9 S HN 0.537 nan 8.310 nan 0.000 0.495 10 H N 1.059 120.038 119.070 -0.151 0.000 2.436 10 H HA 0.216 4.733 4.556 -0.066 0.000 0.294 10 H C 2.130 177.379 175.328 -0.132 0.000 1.048 10 H CA 1.188 57.165 56.048 -0.118 0.000 1.353 10 H CB -0.195 29.517 29.762 -0.083 0.000 1.414 10 H HN 0.371 nan 8.280 nan 0.000 0.536 11 L N 0.029 121.232 121.223 -0.034 0.000 2.012 11 L HA -0.185 4.116 4.340 -0.065 0.000 0.210 11 L C 2.688 179.430 176.870 -0.213 0.000 1.073 11 L CA 0.872 55.657 54.840 -0.091 0.000 0.748 11 L CB -0.470 41.569 42.059 -0.033 0.000 0.891 11 L HN 0.053 nan 8.230 nan 0.000 0.431 12 V N 0.168 119.901 119.914 -0.301 0.000 2.332 12 V HA -0.336 3.745 4.120 -0.065 0.000 0.248 12 V C 2.498 178.447 176.094 -0.242 0.000 1.055 12 V CA 2.312 64.406 62.300 -0.342 0.000 1.038 12 V CB -0.417 31.175 31.823 -0.384 0.000 0.651 12 V HN 0.595 nan 8.190 nan 0.000 0.450 13 E N -0.220 119.880 120.200 -0.166 0.000 2.285 13 E HA -0.080 4.231 4.350 -0.065 0.000 0.194 13 E C 2.029 178.603 176.600 -0.043 0.000 0.997 13 E CA 0.993 57.343 56.400 -0.083 0.000 0.845 13 E CB -0.127 29.506 29.700 -0.112 0.000 0.782 13 E HN 0.566 nan 8.360 nan 0.000 0.491 14 A N 1.027 123.791 122.820 -0.094 0.000 1.930 14 A HA 0.017 4.298 4.320 -0.065 0.000 0.215 14 A C 2.138 179.626 177.584 -0.160 0.000 1.176 14 A CA 0.486 52.473 52.037 -0.084 0.000 0.632 14 A CB -0.412 18.546 19.000 -0.071 0.000 0.819 14 A HN 0.306 nan 8.150 nan 0.000 0.445 15 L N -1.977 119.050 121.223 -0.327 0.000 2.083 15 L HA -0.193 4.108 4.340 -0.065 0.000 0.209 15 L C 2.565 179.139 176.870 -0.492 0.000 1.083 15 L CA 1.749 56.243 54.840 -0.576 0.000 0.752 15 L CB -0.598 40.784 42.059 -1.129 0.000 0.899 15 L HN 0.600 nan 8.230 nan 0.000 0.433 16 Y N 0.713 120.758 120.300 -0.425 0.000 2.181 16 Y HA -0.232 4.335 4.550 0.029 0.000 0.288 16 Y C 2.309 178.201 175.900 -0.012 0.000 1.146 16 Y CA 1.561 59.636 58.100 -0.042 0.000 1.164 16 Y CB -0.042 38.452 38.460 0.055 0.000 0.982 16 Y HN 0.021 nan 8.280 nan 0.000 0.515 17 L N -1.620 119.626 121.223 0.039 0.000 2.179 17 L HA -0.132 4.169 4.340 -0.065 0.000 0.208 17 L C 2.196 179.021 176.870 -0.075 0.000 1.096 17 L CA 0.531 55.367 54.840 -0.007 0.000 0.779 17 L CB -0.561 41.527 42.059 0.048 0.000 0.922 17 L HN 0.073 nan 8.230 nan 0.000 0.443 18 V N -1.044 118.817 119.914 -0.088 0.000 2.346 18 V HA -0.239 3.842 4.120 -0.065 0.000 0.244 18 V C 2.470 178.521 176.094 -0.072 0.000 1.037 18 V CA 1.672 63.926 62.300 -0.077 0.000 1.029 18 V CB -0.200 31.573 31.823 -0.084 0.000 0.663 18 V HN 0.522 nan 8.190 nan 0.000 0.454 19 C N -0.530 118.726 119.300 -0.075 0.000 2.500 19 C HA 0.373 4.794 4.460 -0.065 0.000 0.279 19 C C 2.120 177.083 174.990 -0.046 0.000 1.288 19 C CA 0.473 59.478 59.018 -0.022 0.000 1.710 19 C CB -1.034 26.749 27.740 0.072 0.000 2.052 19 C HN 0.855 nan 8.230 nan 0.000 0.488 20 G N 1.253 109.973 108.800 -0.132 0.000 2.559 20 G HA2 -0.340 3.581 3.960 -0.065 0.000 0.282 20 G HA3 -0.340 3.581 3.960 -0.065 0.000 0.282 20 G C 0.574 175.386 174.900 -0.146 0.000 1.177 20 G CA 0.733 45.716 45.100 -0.196 0.000 0.960 20 G HN 0.488 nan 8.290 nan 0.000 0.540 21 E N 0.859 121.012 120.200 -0.078 0.000 2.216 21 E HA 0.153 4.464 4.350 -0.065 0.000 0.192 21 E C 2.484 179.075 176.600 -0.014 0.000 0.988 21 E CA 0.954 57.330 56.400 -0.041 0.000 0.834 21 E CB -0.102 29.583 29.700 -0.025 0.000 0.772 21 E HN 0.537 nan 8.360 nan 0.000 0.479 22 R N 0.781 121.280 120.500 -0.003 0.000 2.117 22 R HA -0.057 4.244 4.340 -0.065 0.000 0.243 22 R C 1.058 177.387 176.300 0.048 0.000 1.143 22 R CA 1.009 57.126 56.100 0.028 0.000 0.968 22 R CB -0.577 29.746 30.300 0.039 0.000 0.863 22 R HN 0.259 nan 8.270 nan 0.000 0.444 23 G N -0.484 108.345 108.800 0.050 0.000 2.760 23 G HA2 -0.178 3.743 3.960 -0.065 0.000 0.246 23 G HA3 -0.178 3.743 3.960 -0.065 0.000 0.246 23 G C -0.414 174.588 174.900 0.170 0.000 1.359 23 G CA -0.226 44.895 45.100 0.035 0.000 0.861 23 G HN 0.351 nan 8.290 nan 0.000 0.541 24 F N -2.473 117.527 119.950 0.083 0.000 2.779 24 F HA 0.853 5.320 4.527 -0.099 0.000 0.316 24 F C -0.708 175.197 175.800 0.175 0.000 1.164 24 F CA -1.834 56.202 58.000 0.060 0.000 0.924 24 F CB 0.960 39.932 39.000 -0.047 0.000 1.348 24 F HN 1.217 nan 8.300 nan 0.000 0.467 25 F N 0.444 120.595 119.950 0.335 0.000 2.565 25 F HA 0.730 5.218 4.527 -0.065 0.000 0.313 25 F C -1.940 174.084 175.800 0.374 0.000 1.091 25 F CA -1.726 56.403 58.000 0.215 0.000 0.915 25 F CB 1.522 40.580 39.000 0.096 0.000 1.208 25 F HN 0.706 nan 8.300 nan 0.000 0.453 26 Y N 2.361 122.846 120.300 0.308 0.000 2.338 26 Y HA 0.625 5.137 4.550 -0.064 0.000 0.328 26 Y C -1.048 174.974 175.900 0.205 0.000 0.965 26 Y CA -0.789 57.448 58.100 0.228 0.000 1.208 26 Y CB 1.686 40.316 38.460 0.283 0.000 1.132 26 Y HN 0.834 nan 8.280 nan 0.000 0.469 27 T N 5.395 119.715 114.554 -0.389 0.000 2.963 27 T HA 0.290 4.601 4.350 -0.065 0.000 0.328 27 T C -2.159 172.272 174.700 -0.447 0.000 1.048 27 T CA -1.603 60.337 62.100 -0.266 0.000 1.033 27 T CB 1.348 70.228 68.868 0.020 0.000 1.010 27 T HN 0.430 nan 8.240 nan 0.000 0.469 28 P HA 0.070 nan 4.420 nan 0.000 0.220 28 P C 0.374 177.611 177.300 -0.105 0.000 1.148 28 P CA 0.850 63.777 63.100 -0.289 0.000 0.803 28 P CB 0.291 31.946 31.700 -0.076 0.000 0.782 29 K N -0.751 119.607 120.400 -0.070 0.000 2.895 29 K HA 0.085 4.366 4.320 -0.065 0.000 0.161 29 K C -1.027 175.567 176.600 -0.009 0.000 1.587 29 K CA 0.041 56.314 56.287 -0.025 0.000 0.644 29 K CB -0.536 31.954 32.500 -0.016 0.000 1.239 29 K HN 0.173 nan 8.250 nan 0.000 0.381 30 T N 0.000 114.548 114.554 -0.011 0.000 3.816 30 T HA 0.000 4.311 4.350 -0.065 0.000 0.228 30 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 30 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658