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_J 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 0.026 0.000 1.145 2 V N -1.946 118.122 119.914 0.257 0.000 3.111 2 V HA 0.317 4.437 4.120 -0.000 0.000 0.343 2 V C 0.517 176.734 176.094 0.205 0.000 1.417 2 V CA -0.195 62.224 62.300 0.199 0.000 1.142 2 V CB -0.000 31.926 31.823 0.172 0.000 1.114 2 V HN 0.754 nan 8.190 nan 0.000 0.520 3 N N 1.658 120.464 118.700 0.176 0.000 2.104 3 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 3 N C 1.695 177.268 175.510 0.104 0.000 1.024 3 N CA 2.162 55.278 53.050 0.110 0.000 0.853 3 N CB -0.327 38.189 38.487 0.048 0.000 1.008 3 N HN 0.769 nan 8.380 nan 0.000 0.424 4 Q N -0.323 119.549 119.800 0.120 0.000 2.079 4 Q HA -0.218 4.122 4.340 -0.000 0.000 0.200 4 Q C 1.928 178.020 176.000 0.153 0.000 0.974 4 Q CA 1.390 57.263 55.803 0.117 0.000 0.840 4 Q CB -0.125 28.679 28.738 0.110 0.000 0.898 4 Q HN 0.548 nan 8.270 nan 0.000 0.430 5 H N -0.009 119.115 119.070 0.090 0.000 2.353 5 H HA -0.089 4.467 4.556 0.000 0.000 0.300 5 H C 1.656 177.043 175.328 0.098 0.000 1.090 5 H CA 2.018 58.122 56.048 0.094 0.000 1.327 5 H CB -0.123 29.687 29.762 0.080 0.000 1.383 5 H HN 0.282 nan 8.280 nan 0.000 0.508 6 L N -1.013 120.231 121.223 0.035 0.000 2.156 6 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 6 L C 2.924 179.857 176.870 0.106 0.000 1.095 6 L CA 0.842 55.695 54.840 0.021 0.000 0.770 6 L CB -0.696 41.430 42.059 0.112 0.000 0.914 6 L HN 0.466 nan 8.230 nan 0.000 0.439 7 C N 0.954 120.301 119.300 0.079 0.000 2.398 7 C HA -0.179 4.281 4.460 -0.000 0.000 0.276 7 C C 2.927 177.959 174.990 0.070 0.000 1.222 7 C CA 1.238 60.298 59.018 0.070 0.000 1.746 7 C CB -1.232 26.536 27.740 0.046 0.000 2.039 7 C HN 0.653 nan 8.230 nan 0.000 0.470 8 G N -0.763 108.061 108.800 0.039 0.000 2.469 8 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 8 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 8 G C 1.932 176.752 174.900 -0.133 0.000 1.150 8 G CA 1.334 46.442 45.100 0.013 0.000 0.763 8 G HN 0.629 nan 8.290 nan 0.000 0.561 9 S N -0.374 115.231 115.700 -0.158 0.000 2.359 9 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 9 S C 2.156 176.635 174.600 -0.200 0.000 1.035 9 S CA 1.492 59.565 58.200 -0.213 0.000 1.018 9 S CB -0.490 62.567 63.200 -0.238 0.000 0.876 9 S HN 0.602 nan 8.310 nan 0.000 0.448 10 H N -0.062 118.942 119.070 -0.110 0.000 2.389 10 H HA -0.008 4.548 4.556 -0.002 0.000 0.299 10 H C 2.142 177.412 175.328 -0.098 0.000 1.081 10 H CA 1.435 57.433 56.048 -0.083 0.000 1.345 10 H CB -0.338 29.390 29.762 -0.056 0.000 1.393 10 H HN 0.327 nan 8.280 nan 0.000 0.520 11 L N 1.518 122.743 121.223 0.003 0.000 2.046 11 L HA -0.146 4.193 4.340 -0.000 0.000 0.208 11 L C 2.638 179.405 176.870 -0.172 0.000 1.077 11 L CA 1.286 56.092 54.840 -0.057 0.000 0.747 11 L CB -0.727 41.322 42.059 -0.018 0.000 0.896 11 L HN 0.144 nan 8.230 nan 0.000 0.432 12 V N -3.182 116.575 119.914 -0.262 0.000 2.548 12 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 12 V C 2.427 178.436 176.094 -0.141 0.000 1.055 12 V CA 1.551 63.683 62.300 -0.281 0.000 1.065 12 V CB -0.961 30.682 31.823 -0.299 0.000 0.681 12 V HN 0.473 nan 8.190 nan 0.000 0.462 13 E N 1.909 122.047 120.200 -0.104 0.000 2.077 13 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 13 E C 2.099 178.700 176.600 0.001 0.000 0.989 13 E CA 1.958 58.339 56.400 -0.031 0.000 0.800 13 E CB -0.679 28.980 29.700 -0.069 0.000 0.746 13 E HN 0.666 nan 8.360 nan 0.000 0.452 14 A N 0.353 123.140 122.820 -0.055 0.000 1.930 14 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 14 A C 2.328 179.826 177.584 -0.143 0.000 1.175 14 A CA 1.225 53.224 52.037 -0.063 0.000 0.627 14 A CB -0.672 18.297 19.000 -0.052 0.000 0.815 14 A HN 0.338 nan 8.150 nan 0.000 0.443 15 L N -2.032 119.018 121.223 -0.287 0.000 2.046 15 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 15 L C 2.572 179.147 176.870 -0.491 0.000 1.077 15 L CA 1.818 56.319 54.840 -0.565 0.000 0.747 15 L CB -0.636 40.729 42.059 -1.156 0.000 0.896 15 L HN 0.599 nan 8.230 nan 0.000 0.432 16 Y N 0.514 120.593 120.300 -0.368 0.000 2.114 16 Y HA -0.329 4.220 4.550 -0.002 0.000 0.282 16 Y C 2.367 178.256 175.900 -0.018 0.000 1.165 16 Y CA 1.893 59.992 58.100 -0.002 0.000 1.148 16 Y CB -0.224 38.283 38.460 0.079 0.000 0.972 16 Y HN 0.066 nan 8.280 nan 0.000 0.504 17 L N -0.769 120.403 121.223 -0.084 0.000 2.056 17 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 17 L C 2.195 178.965 176.870 -0.167 0.000 1.078 17 L CA 1.663 56.422 54.840 -0.135 0.000 0.749 17 L CB -0.812 41.233 42.059 -0.022 0.000 0.901 17 L HN 0.151 nan 8.230 nan 0.000 0.433 18 V N -1.444 118.383 119.914 -0.145 0.000 2.346 18 V HA -0.259 3.861 4.120 -0.000 0.000 0.244 18 V C 2.483 178.505 176.094 -0.121 0.000 1.037 18 V CA 1.710 63.939 62.300 -0.119 0.000 1.029 18 V CB -0.447 31.312 31.823 -0.106 0.000 0.663 18 V HN 0.609 nan 8.190 nan 0.000 0.454 19 C N -0.245 118.974 119.300 -0.136 0.000 2.446 19 C HA 0.349 4.809 4.460 -0.000 0.000 0.279 19 C C 1.989 176.923 174.990 -0.093 0.000 1.366 19 C CA 0.193 59.168 59.018 -0.073 0.000 1.763 19 C CB -1.387 26.369 27.740 0.026 0.000 1.929 19 C HN 0.826 nan 8.230 nan 0.000 0.509 20 G N 0.554 109.239 108.800 -0.191 0.000 2.574 20 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.286 20 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.286 20 G C 0.568 175.381 174.900 -0.145 0.000 1.212 20 G CA 0.673 45.643 45.100 -0.216 0.000 0.979 20 G HN 0.446 nan 8.290 nan 0.000 0.557 21 E N 0.550 120.696 120.200 -0.090 0.000 2.511 21 E HA 0.104 4.454 4.350 -0.000 0.000 0.196 21 E C 2.584 179.161 176.600 -0.039 0.000 1.066 21 E CA 0.381 56.750 56.400 -0.050 0.000 0.871 21 E CB -0.049 29.631 29.700 -0.034 0.000 0.863 21 E HN 0.471 nan 8.360 nan 0.000 0.520 22 R N -0.006 120.471 120.500 -0.039 0.000 2.127 22 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 22 R C 1.242 177.517 176.300 -0.041 0.000 1.134 22 R CA 0.633 56.713 56.100 -0.034 0.000 0.975 22 R CB -0.429 29.856 30.300 -0.024 0.000 0.865 22 R HN 0.240 nan 8.270 nan 0.000 0.447 23 G N 0.320 109.123 108.800 0.004 0.000 2.806 23 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 23 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 23 G C -0.317 174.634 174.900 0.085 0.000 1.387 23 G CA 0.012 45.111 45.100 -0.002 0.000 0.884 23 G HN 0.393 nan 8.290 nan 0.000 0.560 24 F N -3.619 116.207 119.950 -0.205 0.000 2.744 24 F HA 0.730 5.257 4.527 0.000 0.000 0.311 24 F C -1.042 174.611 175.800 -0.245 0.000 1.144 24 F CA -2.326 55.533 58.000 -0.235 0.000 0.938 24 F CB 0.405 39.378 39.000 -0.045 0.000 1.292 24 F HN 0.552 nan 8.300 nan 0.000 0.444 25 F N 1.916 121.964 119.950 0.164 0.000 2.379 25 F HA 0.507 5.034 4.527 0.001 0.000 0.332 25 F C -0.580 175.443 175.800 0.372 0.000 1.096 25 F CA -1.067 57.004 58.000 0.119 0.000 1.105 25 F CB 1.067 40.115 39.000 0.080 0.000 1.189 25 F HN 0.585 nan 8.300 nan 0.000 0.515 26 Y N 1.830 122.348 120.300 0.363 0.000 2.328 26 Y HA 0.465 5.015 4.550 0.001 0.000 0.333 26 Y C -0.289 175.731 175.900 0.198 0.000 0.958 26 Y CA -1.228 57.066 58.100 0.323 0.000 1.167 26 Y CB 1.286 39.957 38.460 0.352 0.000 1.151 26 Y HN 0.615 nan 8.280 nan 0.000 0.470 27 T N 5.325 119.701 114.554 -0.296 0.000 3.150 27 T HA 0.305 4.655 4.350 -0.000 0.000 0.383 27 T C -1.927 172.522 174.700 -0.419 0.000 1.313 27 T CA -1.609 60.328 62.100 -0.271 0.000 1.235 27 T CB 0.967 69.775 68.868 -0.101 0.000 1.088 27 T HN 0.558 nan 8.240 nan 0.000 0.556 28 P HA 0.055 nan 4.420 nan 0.000 0.222 28 P C 0.373 177.583 177.300 -0.150 0.000 1.147 28 P CA 0.582 63.437 63.100 -0.408 0.000 0.790 28 P CB 0.456 32.030 31.700 -0.210 0.000 0.780 29 K N 0.000 120.332 120.400 -0.113 0.000 0.000 29 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 29 K CA 0.000 56.255 56.287 -0.054 0.000 0.000 29 K CB 0.000 32.479 32.500 -0.036 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000