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 1izb_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVQALYLVCG 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 0.000 175.786 175.800 -0.023 0.000 0.967 1 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 1 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 2 V N 1.312 121.343 119.914 0.195 0.000 2.815 2 V HA 0.563 4.670 4.120 -0.021 0.000 0.314 2 V C -1.095 175.029 176.094 0.051 0.000 1.064 2 V CA -0.685 61.662 62.300 0.078 0.000 0.952 2 V CB 1.927 33.779 31.823 0.048 0.000 1.020 2 V HN 0.541 nan 8.190 nan 0.000 0.439 3 N N 4.031 122.740 118.700 0.014 0.000 2.408 3 N HA 0.502 5.230 4.740 -0.021 0.000 0.257 3 N C -0.710 174.775 175.510 -0.040 0.000 1.064 3 N CA -0.108 52.931 53.050 -0.019 0.000 0.952 3 N CB 1.100 39.568 38.487 -0.032 0.000 1.093 3 N HN 0.679 nan 8.380 nan 0.000 0.490 4 Q N 0.384 120.156 119.800 -0.047 0.000 2.528 4 Q HA 0.412 4.740 4.340 -0.021 0.000 0.289 4 Q C -0.839 175.128 176.000 -0.056 0.000 1.091 4 Q CA -0.800 54.977 55.803 -0.043 0.000 0.797 4 Q CB 1.939 30.673 28.738 -0.006 0.000 1.466 4 Q HN 0.464 nan 8.270 nan 0.000 0.436 5 H N 1.063 120.123 119.070 -0.017 0.000 2.723 5 H HA 0.284 4.826 4.556 -0.023 0.000 0.294 5 H C -0.872 174.445 175.328 -0.018 0.000 1.079 5 H CA 0.110 56.150 56.048 -0.013 0.000 1.411 5 H CB 0.315 30.071 29.762 -0.010 0.000 1.439 5 H HN 0.318 nan 8.280 nan 0.000 0.474 6 L N 4.719 126.006 121.223 0.105 0.000 2.295 6 L HA 0.280 4.608 4.340 -0.021 0.000 0.281 6 L C -0.415 176.506 176.870 0.085 0.000 1.018 6 L CA -0.406 54.474 54.840 0.067 0.000 0.841 6 L CB 0.925 42.996 42.059 0.020 0.000 1.218 6 L HN 0.524 nan 8.230 nan 0.000 0.424 7 C N 2.730 122.093 119.300 0.105 0.000 2.379 7 C HA 0.854 5.302 4.460 -0.021 0.000 0.323 7 C C 1.208 176.261 174.990 0.104 0.000 1.262 7 C CA 0.051 59.132 59.018 0.105 0.000 1.581 7 C CB 0.587 28.381 27.740 0.090 0.000 2.221 7 C HN 1.104 nan 8.230 nan 0.000 0.497 8 G N 3.181 112.020 108.800 0.066 0.000 2.561 8 G HA2 -0.340 3.607 3.960 -0.021 0.000 0.289 8 G HA3 -0.340 3.607 3.960 -0.021 0.000 0.289 8 G C 1.368 176.190 174.900 -0.129 0.000 1.169 8 G CA 1.108 46.211 45.100 0.005 0.000 0.980 8 G HN 1.490 nan 8.290 nan 0.000 0.550 9 S N -0.353 115.242 115.700 -0.175 0.000 2.423 9 S HA -0.121 4.337 4.470 -0.021 0.000 0.231 9 S C 1.856 176.271 174.600 -0.308 0.000 1.014 9 S CA 1.977 60.015 58.200 -0.269 0.000 0.965 9 S CB -0.578 62.457 63.200 -0.276 0.000 0.785 9 S HN 0.751 nan 8.310 nan 0.000 0.495 10 H N 0.566 119.588 119.070 -0.079 0.000 2.428 10 H HA 0.081 4.621 4.556 -0.027 0.000 0.296 10 H C 2.167 177.431 175.328 -0.107 0.000 1.062 10 H CA 1.353 57.357 56.048 -0.072 0.000 1.350 10 H CB -0.333 29.404 29.762 -0.041 0.000 1.403 10 H HN 0.428 nan 8.280 nan 0.000 0.533 11 L N 1.792 122.992 121.223 -0.037 0.000 2.027 11 L HA -0.126 4.202 4.340 -0.021 0.000 0.206 11 L C 2.618 179.330 176.870 -0.263 0.000 1.074 11 L CA 1.336 56.107 54.840 -0.114 0.000 0.745 11 L CB -0.963 41.053 42.059 -0.072 0.000 0.898 11 L HN 0.119 nan 8.230 nan 0.000 0.433 12 V N -2.397 117.287 119.914 -0.383 0.000 2.392 12 V HA -0.277 3.831 4.120 -0.021 0.000 0.249 12 V C 2.433 178.378 176.094 -0.249 0.000 1.059 12 V CA 1.796 63.856 62.300 -0.400 0.000 1.051 12 V CB -1.178 30.428 31.823 -0.361 0.000 0.658 12 V HN 0.582 nan 8.190 nan 0.000 0.455 13 Q N 0.986 120.698 119.800 -0.146 0.000 2.061 13 Q HA -0.115 4.213 4.340 -0.021 0.000 0.204 13 Q C 2.527 178.507 176.000 -0.034 0.000 0.984 13 Q CA 2.444 58.219 55.803 -0.046 0.000 0.846 13 Q CB -0.861 27.863 28.738 -0.024 0.000 0.902 13 Q HN 0.789 nan 8.270 nan 0.000 0.421 14 A N 0.516 123.278 122.820 -0.097 0.000 1.969 14 A HA -0.103 4.205 4.320 -0.021 0.000 0.218 14 A C 2.262 179.710 177.584 -0.226 0.000 1.169 14 A CA 0.892 52.859 52.037 -0.118 0.000 0.635 14 A CB -0.595 18.343 19.000 -0.105 0.000 0.810 14 A HN 0.301 nan 8.150 nan 0.000 0.445 15 L N -2.141 118.841 121.223 -0.403 0.000 2.056 15 L HA -0.176 4.152 4.340 -0.021 0.000 0.207 15 L C 2.545 179.047 176.870 -0.612 0.000 1.078 15 L CA 1.645 56.056 54.840 -0.716 0.000 0.749 15 L CB -0.650 40.644 42.059 -1.274 0.000 0.901 15 L HN 0.579 nan 8.230 nan 0.000 0.433 16 Y N 0.575 120.593 120.300 -0.468 0.000 2.081 16 Y HA -0.340 4.208 4.550 -0.005 0.000 0.280 16 Y C 2.395 178.279 175.900 -0.028 0.000 1.163 16 Y CA 1.805 59.896 58.100 -0.015 0.000 1.135 16 Y CB -0.374 38.126 38.460 0.067 0.000 0.970 16 Y HN -0.000 nan 8.280 nan 0.000 0.498 17 L N -0.624 120.500 121.223 -0.164 0.000 1.989 17 L HA -0.214 4.113 4.340 -0.021 0.000 0.211 17 L C 2.400 179.145 176.870 -0.208 0.000 1.071 17 L CA 1.907 56.641 54.840 -0.177 0.000 0.749 17 L CB -0.923 41.099 42.059 -0.063 0.000 0.890 17 L HN 0.198 nan 8.230 nan 0.000 0.431 18 V N -1.699 118.095 119.914 -0.200 0.000 2.358 18 V HA -0.303 3.804 4.120 -0.021 0.000 0.246 18 V C 2.377 178.372 176.094 -0.164 0.000 1.047 18 V CA 1.833 64.018 62.300 -0.191 0.000 1.035 18 V CB -0.457 31.245 31.823 -0.201 0.000 0.658 18 V HN 0.619 nan 8.190 nan 0.000 0.452 19 C N -0.995 118.210 119.300 -0.158 0.000 2.524 19 C HA 0.468 4.916 4.460 -0.021 0.000 0.284 19 C C 2.137 177.072 174.990 -0.091 0.000 1.346 19 C CA 0.037 59.012 59.018 -0.071 0.000 1.739 19 C CB -0.826 26.951 27.740 0.062 0.000 2.119 19 C HN 0.771 nan 8.230 nan 0.000 0.501 20 G N 2.069 110.732 108.800 -0.228 0.000 2.660 20 G HA2 -0.400 3.548 3.960 -0.021 0.000 0.321 20 G HA3 -0.400 3.548 3.960 -0.021 0.000 0.321 20 G C 0.732 175.576 174.900 -0.093 0.000 1.246 20 G CA 1.078 46.011 45.100 -0.278 0.000 1.000 20 G HN 0.601 nan 8.290 nan 0.000 0.550 21 E N 0.700 120.864 120.200 -0.059 0.000 2.153 21 E HA -0.056 4.282 4.350 -0.021 0.000 0.194 21 E C 2.492 179.096 176.600 0.008 0.000 0.988 21 E CA 1.195 57.587 56.400 -0.013 0.000 0.811 21 E CB -0.185 29.506 29.700 -0.014 0.000 0.746 21 E HN 0.593 nan 8.360 nan 0.000 0.466 22 R N 1.072 121.579 120.500 0.012 0.000 2.148 22 R HA 0.046 4.374 4.340 -0.021 0.000 0.227 22 R C 1.090 177.425 176.300 0.059 0.000 1.103 22 R CA 0.653 56.774 56.100 0.035 0.000 0.983 22 R CB -0.452 29.871 30.300 0.039 0.000 0.874 22 R HN 0.242 nan 8.270 nan 0.000 0.451 23 G N 0.960 109.806 108.800 0.075 0.000 2.795 23 G HA2 -0.185 3.762 3.960 -0.021 0.000 0.664 23 G HA3 -0.185 3.762 3.960 -0.021 0.000 0.664 23 G C -0.485 174.528 174.900 0.188 0.000 1.381 23 G CA -0.225 44.907 45.100 0.054 0.000 0.853 23 G HN 0.345 nan 8.290 nan 0.000 0.545 24 F N -2.091 117.899 119.950 0.067 0.000 2.741 24 F HA 0.822 5.333 4.527 -0.027 0.000 0.313 24 F C -0.825 175.043 175.800 0.114 0.000 1.153 24 F CA -2.215 55.797 58.000 0.020 0.000 0.931 24 F CB 0.791 39.744 39.000 -0.079 0.000 1.335 24 F HN 1.171 nan 8.300 nan 0.000 0.460 25 F N 1.059 121.220 119.950 0.352 0.000 2.495 25 F HA 0.704 5.221 4.527 -0.016 0.000 0.327 25 F C -1.654 174.405 175.800 0.432 0.000 1.103 25 F CA -1.834 56.311 58.000 0.241 0.000 0.949 25 F CB 1.234 40.305 39.000 0.118 0.000 1.142 25 F HN 0.668 nan 8.300 nan 0.000 0.457 26 Y N 3.113 123.582 120.300 0.281 0.000 2.447 26 Y HA 0.555 5.103 4.550 -0.004 0.000 0.325 26 Y C -0.670 175.342 175.900 0.186 0.000 0.976 26 Y CA -1.404 56.816 58.100 0.200 0.000 1.280 26 Y CB 1.296 39.907 38.460 0.251 0.000 1.104 26 Y HN 0.834 nan 8.280 nan 0.000 0.486 27 T N 5.444 119.928 114.554 -0.115 0.000 3.141 27 T HA 0.303 4.641 4.350 -0.021 0.000 0.377 27 T C -2.253 172.310 174.700 -0.228 0.000 1.258 27 T CA -1.707 60.308 62.100 -0.142 0.000 1.263 27 T CB 1.232 70.174 68.868 0.122 0.000 1.066 27 T HN 0.431 nan 8.240 nan 0.000 0.546 28 P HA -0.045 nan 4.420 nan 0.000 0.219 28 P C 1.468 178.702 177.300 -0.111 0.000 1.150 28 P CA 0.637 63.578 63.100 -0.266 0.000 0.814 28 P CB 0.290 31.794 31.700 -0.326 0.000 0.787 29 K N 0.211 120.554 120.400 -0.095 0.000 2.360 29 K HA -0.010 4.298 4.320 -0.021 0.000 0.201 29 K C 0.608 177.195 176.600 -0.022 0.000 1.046 29 K CA 0.727 56.988 56.287 -0.043 0.000 0.945 29 K CB -0.822 31.657 32.500 -0.035 0.000 0.750 29 K HN 0.168 nan 8.250 nan 0.000 0.464 30 T N 0.000 114.544 114.554 -0.017 0.000 3.816 30 T HA 0.000 4.338 4.350 -0.021 0.000 0.228 30 T CA 0.000 62.106 62.100 0.010 0.000 1.349 30 T CB 0.000 68.893 68.868 0.042 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658