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 2olz_1_H DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 58.016 58.000 0.027 0.000 1.383 1 F CB 0.000 39.015 39.000 0.025 0.000 1.145 2 V N 2.609 121.994 119.914 -0.882 0.000 2.670 2 V HA 0.179 4.299 4.120 0.001 0.000 0.344 2 V C 1.213 177.074 176.094 -0.389 0.000 1.648 2 V CA 0.129 62.108 62.300 -0.535 0.000 1.673 2 V CB -1.158 30.401 31.823 -0.439 0.000 1.382 2 V HN 0.755 nan 8.190 nan 0.000 0.503 3 N N 1.837 120.474 118.700 -0.105 0.000 2.018 3 N HA -0.229 4.511 4.740 0.001 0.000 0.196 3 N C 1.759 177.312 175.510 0.072 0.000 1.043 3 N CA 2.320 55.438 53.050 0.113 0.000 0.856 3 N CB -0.047 38.545 38.487 0.174 0.000 1.042 3 N HN 0.702 nan 8.380 nan 0.000 0.423 4 Q N -0.485 119.352 119.800 0.063 0.000 2.119 4 Q HA -0.151 4.190 4.340 0.001 0.000 0.201 4 Q C 1.924 177.982 176.000 0.098 0.000 0.972 4 Q CA 1.005 56.857 55.803 0.081 0.000 0.847 4 Q CB -0.173 28.612 28.738 0.080 0.000 0.903 4 Q HN 0.501 nan 8.270 nan 0.000 0.433 5 H N 0.900 119.960 119.070 -0.017 0.000 2.319 5 H HA -0.089 4.467 4.556 -0.001 0.000 0.299 5 H C 1.734 177.057 175.328 -0.008 0.000 1.092 5 H CA 1.596 57.632 56.048 -0.020 0.000 1.302 5 H CB -0.105 29.615 29.762 -0.071 0.000 1.373 5 H HN 0.116 nan 8.280 nan 0.000 0.497 6 L N -1.096 120.082 121.223 -0.075 0.000 2.179 6 L HA -0.126 4.215 4.340 0.001 0.000 0.208 6 L C 2.940 179.850 176.870 0.066 0.000 1.096 6 L CA 0.846 55.653 54.840 -0.055 0.000 0.779 6 L CB -0.699 41.407 42.059 0.078 0.000 0.922 6 L HN 0.456 nan 8.230 nan 0.000 0.443 7 C N 0.973 120.315 119.300 0.071 0.000 2.398 7 C HA -0.160 4.301 4.460 0.001 0.000 0.276 7 C C 2.927 177.942 174.990 0.042 0.000 1.222 7 C CA 1.241 60.306 59.018 0.079 0.000 1.746 7 C CB -1.202 26.578 27.740 0.065 0.000 2.039 7 C HN 0.645 nan 8.230 nan 0.000 0.470 8 G N -0.775 108.024 108.800 -0.002 0.000 2.442 8 G HA2 -0.260 3.701 3.960 0.001 0.000 0.219 8 G HA3 -0.260 3.701 3.960 0.001 0.000 0.219 8 G C 1.929 176.678 174.900 -0.251 0.000 1.141 8 G CA 1.307 46.363 45.100 -0.072 0.000 0.763 8 G HN 0.628 nan 8.290 nan 0.000 0.554 9 S N -0.258 115.290 115.700 -0.253 0.000 2.359 9 S HA -0.165 4.305 4.470 0.001 0.000 0.224 9 S C 2.175 176.578 174.600 -0.327 0.000 1.035 9 S CA 1.485 59.487 58.200 -0.329 0.000 1.018 9 S CB -0.492 62.482 63.200 -0.377 0.000 0.876 9 S HN 0.599 nan 8.310 nan 0.000 0.448 10 H N 0.686 119.661 119.070 -0.159 0.000 2.389 10 H HA 0.037 4.593 4.556 0.001 0.000 0.299 10 H C 2.238 177.474 175.328 -0.153 0.000 1.081 10 H CA 1.438 57.410 56.048 -0.126 0.000 1.345 10 H CB -0.356 29.358 29.762 -0.081 0.000 1.393 10 H HN 0.368 nan 8.280 nan 0.000 0.520 11 L N 0.813 121.994 121.223 -0.070 0.000 2.017 11 L HA -0.163 4.177 4.340 0.001 0.000 0.208 11 L C 2.868 179.566 176.870 -0.287 0.000 1.073 11 L CA 1.253 56.009 54.840 -0.139 0.000 0.745 11 L CB -0.391 41.609 42.059 -0.098 0.000 0.894 11 L HN 0.175 nan 8.230 nan 0.000 0.432 12 V N -2.679 116.994 119.914 -0.401 0.000 2.490 12 V HA -0.219 3.902 4.120 0.001 0.000 0.250 12 V C 2.301 178.185 176.094 -0.351 0.000 1.061 12 V CA 1.923 63.932 62.300 -0.483 0.000 1.064 12 V CB -0.606 30.981 31.823 -0.394 0.000 0.670 12 V HN 0.407 nan 8.190 nan 0.000 0.461 13 E N 1.691 121.760 120.200 -0.218 0.000 2.106 13 E HA -0.039 4.312 4.350 0.001 0.000 0.192 13 E C 2.110 178.675 176.600 -0.059 0.000 0.984 13 E CA 1.827 58.164 56.400 -0.105 0.000 0.806 13 E CB -0.656 28.983 29.700 -0.101 0.000 0.750 13 E HN 0.674 nan 8.360 nan 0.000 0.458 14 A N 0.567 123.320 122.820 -0.111 0.000 1.898 14 A HA -0.102 4.219 4.320 0.001 0.000 0.216 14 A C 2.321 179.803 177.584 -0.169 0.000 1.181 14 A CA 1.352 53.330 52.037 -0.098 0.000 0.620 14 A CB -0.743 18.207 19.000 -0.083 0.000 0.819 14 A HN 0.342 nan 8.150 nan 0.000 0.442 15 L N -2.069 118.950 121.223 -0.341 0.000 2.046 15 L HA -0.211 4.129 4.340 0.001 0.000 0.208 15 L C 2.588 179.221 176.870 -0.396 0.000 1.077 15 L CA 1.847 56.375 54.840 -0.520 0.000 0.747 15 L CB -0.689 40.716 42.059 -1.090 0.000 0.896 15 L HN 0.596 nan 8.230 nan 0.000 0.432 16 Y N 0.835 120.868 120.300 -0.444 0.000 2.114 16 Y HA -0.295 4.256 4.550 0.003 0.000 0.282 16 Y C 2.333 178.238 175.900 0.009 0.000 1.165 16 Y CA 1.734 59.832 58.100 -0.003 0.000 1.148 16 Y CB -0.229 38.263 38.460 0.052 0.000 0.972 16 Y HN 0.006 nan 8.280 nan 0.000 0.504 17 L N -1.514 119.672 121.223 -0.061 0.000 2.072 17 L HA -0.155 4.185 4.340 0.001 0.000 0.205 17 L C 2.506 179.302 176.870 -0.123 0.000 1.079 17 L CA 1.131 55.903 54.840 -0.113 0.000 0.752 17 L CB -0.806 41.251 42.059 -0.004 0.000 0.906 17 L HN 0.156 nan 8.230 nan 0.000 0.436 18 V N -0.911 118.945 119.914 -0.097 0.000 2.548 18 V HA -0.234 3.886 4.120 0.001 0.000 0.249 18 V C 2.305 178.359 176.094 -0.066 0.000 1.055 18 V CA 1.565 63.820 62.300 -0.076 0.000 1.065 18 V CB 0.203 31.985 31.823 -0.068 0.000 0.681 18 V HN 0.577 nan 8.190 nan 0.000 0.462 19 C N 0.038 119.301 119.300 -0.062 0.000 2.485 19 C HA 0.402 4.862 4.460 0.001 0.000 0.278 19 C C 1.982 176.952 174.990 -0.033 0.000 1.356 19 C CA 0.169 59.184 59.018 -0.005 0.000 1.747 19 C CB -1.306 26.495 27.740 0.102 0.000 2.001 19 C HN 0.837 nan 8.230 nan 0.000 0.501 20 G N 1.180 109.909 108.800 -0.118 0.000 2.634 20 G HA2 -0.357 3.603 3.960 0.001 0.000 0.309 20 G HA3 -0.357 3.603 3.960 0.001 0.000 0.309 20 G C 0.655 175.499 174.900 -0.093 0.000 1.265 20 G CA 0.767 45.776 45.100 -0.152 0.000 0.998 20 G HN 0.512 nan 8.290 nan 0.000 0.551 21 E N 0.732 120.899 120.200 -0.055 0.000 2.331 21 E HA -0.117 4.233 4.350 0.001 0.000 0.199 21 E C 2.686 179.286 176.600 0.000 0.000 1.008 21 E CA 1.029 57.415 56.400 -0.024 0.000 0.843 21 E CB -0.095 29.596 29.700 -0.015 0.000 0.761 21 E HN 0.512 nan 8.360 nan 0.000 0.507 22 R N 0.368 120.876 120.500 0.012 0.000 2.115 22 R HA -0.011 4.329 4.340 0.001 0.000 0.230 22 R C 1.328 177.661 176.300 0.055 0.000 1.111 22 R CA 0.531 56.654 56.100 0.039 0.000 0.976 22 R CB -0.337 29.996 30.300 0.054 0.000 0.870 22 R HN 0.175 nan 8.270 nan 0.000 0.445 23 G N 0.623 109.463 108.800 0.066 0.000 2.697 23 G HA2 -0.278 3.682 3.960 0.001 0.000 0.240 23 G HA3 -0.278 3.682 3.960 0.001 0.000 0.240 23 G C -0.226 174.783 174.900 0.182 0.000 1.346 23 G CA 0.098 45.239 45.100 0.069 0.000 0.887 23 G HN 0.387 nan 8.290 nan 0.000 0.569 24 F N -2.843 117.149 119.950 0.069 0.000 2.779 24 F HA 0.790 5.317 4.527 -0.000 0.000 0.316 24 F C -0.624 175.251 175.800 0.125 0.000 1.164 24 F CA -1.786 56.228 58.000 0.023 0.000 0.924 24 F CB 1.000 39.956 39.000 -0.073 0.000 1.348 24 F HN 1.104 nan 8.300 nan 0.000 0.467 25 F N 0.767 120.910 119.950 0.321 0.000 2.493 25 F HA 0.669 5.196 4.527 0.001 0.000 0.329 25 F C -1.748 174.305 175.800 0.421 0.000 1.126 25 F CA -1.595 56.544 58.000 0.232 0.000 0.937 25 F CB 1.153 40.219 39.000 0.110 0.000 1.146 25 F HN 0.653 nan 8.300 nan 0.000 0.442 26 Y N 3.663 124.174 120.300 0.351 0.000 2.417 26 Y HA 0.535 5.086 4.550 0.001 0.000 0.336 26 Y C -0.359 175.684 175.900 0.238 0.000 0.961 26 Y CA -1.071 57.180 58.100 0.252 0.000 1.215 26 Y CB 1.307 39.934 38.460 0.277 0.000 1.120 26 Y HN 0.829 nan 8.280 nan 0.000 0.499 27 T N 5.371 119.786 114.554 -0.232 0.000 3.141 27 T HA 0.309 4.659 4.350 0.001 0.000 0.377 27 T C -1.989 172.515 174.700 -0.326 0.000 1.258 27 T CA -1.461 60.538 62.100 -0.168 0.000 1.263 27 T CB 0.975 69.898 68.868 0.092 0.000 1.066 27 T HN 0.520 nan 8.240 nan 0.000 0.546 28 P HA 0.187 nan 4.420 nan 0.000 0.222 28 P C 0.237 177.458 177.300 -0.131 0.000 1.153 28 P CA 0.647 63.530 63.100 -0.362 0.000 0.798 28 P CB 0.395 31.916 31.700 -0.298 0.000 0.796 29 K N 0.000 120.341 120.400 -0.097 0.000 0.000 29 K HA 0.000 4.320 4.320 0.001 0.000 0.000 29 K CA 0.000 56.262 56.287 -0.042 0.000 0.000 29 K CB 0.000 32.486 32.500 -0.024 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000