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 2om1_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 0.000 175.826 175.800 0.044 0.000 0.967 1 F CA 0.000 58.019 58.000 0.031 0.000 1.383 1 F CB 0.000 39.018 39.000 0.029 0.000 1.145 2 V N 2.515 122.004 119.914 -0.709 0.000 3.351 2 V HA 0.092 4.212 4.120 -0.000 0.000 0.364 2 V C 1.197 176.996 176.094 -0.491 0.000 1.219 2 V CA 0.925 62.941 62.300 -0.472 0.000 1.382 2 V CB -1.666 29.969 31.823 -0.312 0.000 1.203 2 V HN 0.780 nan 8.190 nan 0.000 0.448 3 N N 0.623 119.054 118.700 -0.448 0.000 2.166 3 N HA -0.242 4.498 4.740 -0.000 0.000 0.186 3 N C 1.719 177.217 175.510 -0.020 0.000 1.019 3 N CA 1.644 54.603 53.050 -0.152 0.000 0.856 3 N CB -0.453 38.149 38.487 0.191 0.000 0.993 3 N HN 0.606 nan 8.380 nan 0.000 0.426 4 Q N -0.612 119.197 119.800 0.013 0.000 2.084 4 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 4 Q C 1.849 177.896 176.000 0.079 0.000 0.978 4 Q CA 1.588 57.425 55.803 0.057 0.000 0.844 4 Q CB -0.257 28.520 28.738 0.065 0.000 0.898 4 Q HN 0.594 nan 8.270 nan 0.000 0.426 5 H N 0.801 119.849 119.070 -0.036 0.000 2.321 5 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 5 H C 1.796 177.107 175.328 -0.029 0.000 1.087 5 H CA 1.615 57.645 56.048 -0.031 0.000 1.319 5 H CB -0.141 29.578 29.762 -0.072 0.000 1.379 5 H HN 0.109 nan 8.280 nan 0.000 0.501 6 L N -1.092 120.062 121.223 -0.115 0.000 2.056 6 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 6 L C 2.986 179.887 176.870 0.052 0.000 1.078 6 L CA 1.006 55.791 54.840 -0.091 0.000 0.749 6 L CB -0.791 41.256 42.059 -0.020 0.000 0.901 6 L HN 0.451 nan 8.230 nan 0.000 0.433 7 C N 0.925 120.263 119.300 0.063 0.000 2.398 7 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 7 C C 2.949 177.984 174.990 0.075 0.000 1.222 7 C CA 1.214 60.288 59.018 0.094 0.000 1.746 7 C CB -1.276 26.506 27.740 0.070 0.000 2.039 7 C HN 0.658 nan 8.230 nan 0.000 0.470 8 G N -0.831 107.988 108.800 0.033 0.000 2.442 8 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 8 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 8 G C 1.930 176.727 174.900 -0.172 0.000 1.141 8 G CA 1.289 46.396 45.100 0.012 0.000 0.763 8 G HN 0.619 nan 8.290 nan 0.000 0.554 9 S N -0.445 115.121 115.700 -0.224 0.000 2.370 9 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 9 S C 2.148 176.579 174.600 -0.282 0.000 1.033 9 S CA 1.446 59.463 58.200 -0.305 0.000 1.011 9 S CB -0.420 62.554 63.200 -0.377 0.000 0.852 9 S HN 0.604 nan 8.310 nan 0.000 0.457 10 H N 0.466 119.468 119.070 -0.113 0.000 2.403 10 H HA 0.106 4.661 4.556 -0.000 0.000 0.298 10 H C 2.232 177.515 175.328 -0.076 0.000 1.059 10 H CA 1.282 57.286 56.048 -0.074 0.000 1.363 10 H CB -0.346 29.389 29.762 -0.044 0.000 1.410 10 H HN 0.353 nan 8.280 nan 0.000 0.528 11 L N 0.905 122.152 121.223 0.040 0.000 2.012 11 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 11 L C 2.831 179.637 176.870 -0.107 0.000 1.073 11 L CA 1.390 56.225 54.840 -0.007 0.000 0.748 11 L CB -0.427 41.668 42.059 0.059 0.000 0.891 11 L HN 0.172 nan 8.230 nan 0.000 0.431 12 V N -3.257 116.540 119.914 -0.196 0.000 2.515 12 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 12 V C 2.333 178.367 176.094 -0.100 0.000 1.058 12 V CA 1.730 63.908 62.300 -0.204 0.000 1.064 12 V CB -0.549 31.141 31.823 -0.221 0.000 0.675 12 V HN 0.348 nan 8.190 nan 0.000 0.461 13 E N 1.691 121.844 120.200 -0.077 0.000 2.072 13 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 13 E C 2.157 178.772 176.600 0.025 0.000 0.985 13 E CA 1.926 58.324 56.400 -0.005 0.000 0.801 13 E CB -0.713 28.967 29.700 -0.033 0.000 0.750 13 E HN 0.678 nan 8.360 nan 0.000 0.452 14 A N 0.386 123.190 122.820 -0.028 0.000 1.902 14 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 14 A C 2.353 179.863 177.584 -0.123 0.000 1.181 14 A CA 1.374 53.385 52.037 -0.043 0.000 0.623 14 A CB -0.724 18.257 19.000 -0.032 0.000 0.818 14 A HN 0.331 nan 8.150 nan 0.000 0.443 15 L N -2.119 118.941 121.223 -0.271 0.000 2.056 15 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 15 L C 2.586 179.175 176.870 -0.469 0.000 1.078 15 L CA 1.704 56.216 54.840 -0.547 0.000 0.749 15 L CB -0.633 40.731 42.059 -1.158 0.000 0.901 15 L HN 0.597 nan 8.230 nan 0.000 0.433 16 Y N 0.738 120.833 120.300 -0.342 0.000 2.128 16 Y HA -0.274 4.275 4.550 -0.000 0.000 0.284 16 Y C 2.298 178.206 175.900 0.013 0.000 1.154 16 Y CA 1.607 59.735 58.100 0.048 0.000 1.149 16 Y CB -0.215 38.315 38.460 0.117 0.000 0.976 16 Y HN 0.009 nan 8.280 nan 0.000 0.505 17 L N -1.456 119.721 121.223 -0.077 0.000 2.072 17 L HA -0.181 4.159 4.340 -0.000 0.000 0.205 17 L C 2.331 179.114 176.870 -0.145 0.000 1.079 17 L CA 1.021 55.779 54.840 -0.136 0.000 0.752 17 L CB -0.635 41.415 42.059 -0.015 0.000 0.906 17 L HN 0.097 nan 8.230 nan 0.000 0.436 18 V N -1.150 118.696 119.914 -0.114 0.000 2.379 18 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 18 V C 2.385 178.430 176.094 -0.082 0.000 1.044 18 V CA 1.632 63.879 62.300 -0.089 0.000 1.036 18 V CB -0.292 31.483 31.823 -0.080 0.000 0.664 18 V HN 0.548 nan 8.190 nan 0.000 0.453 19 C N -0.447 118.801 119.300 -0.086 0.000 2.485 19 C HA 0.407 4.867 4.460 -0.000 0.000 0.277 19 C C 2.004 176.974 174.990 -0.034 0.000 1.376 19 C CA 0.061 59.072 59.018 -0.012 0.000 1.759 19 C CB -1.244 26.561 27.740 0.108 0.000 1.970 19 C HN 0.811 nan 8.230 nan 0.000 0.509 20 G N 1.264 109.984 108.800 -0.134 0.000 2.611 20 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.301 20 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.301 20 G C 0.551 175.393 174.900 -0.096 0.000 1.233 20 G CA 0.723 45.721 45.100 -0.170 0.000 0.993 20 G HN 0.521 nan 8.290 nan 0.000 0.553 21 E N 0.686 120.853 120.200 -0.056 0.000 2.418 21 E HA 0.003 4.353 4.350 -0.000 0.000 0.197 21 E C 2.627 179.226 176.600 -0.002 0.000 1.026 21 E CA 0.592 56.978 56.400 -0.023 0.000 0.862 21 E CB -0.014 29.675 29.700 -0.018 0.000 0.799 21 E HN 0.471 nan 8.360 nan 0.000 0.518 22 R N 0.508 121.015 120.500 0.011 0.000 2.115 22 R HA -0.024 4.316 4.340 -0.000 0.000 0.230 22 R C 1.194 177.521 176.300 0.046 0.000 1.111 22 R CA 0.642 56.762 56.100 0.034 0.000 0.976 22 R CB -0.270 30.060 30.300 0.050 0.000 0.870 22 R HN 0.193 nan 8.270 nan 0.000 0.445 23 G N 0.392 109.240 108.800 0.080 0.000 2.752 23 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.234 23 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.234 23 G C -0.365 174.665 174.900 0.217 0.000 1.367 23 G CA -0.016 45.133 45.100 0.081 0.000 0.879 23 G HN 0.387 nan 8.290 nan 0.000 0.563 24 F N -3.795 116.132 119.950 -0.038 0.000 2.744 24 F HA 0.720 5.247 4.527 -0.000 0.000 0.311 24 F C -1.034 174.732 175.800 -0.056 0.000 1.144 24 F CA -2.210 55.804 58.000 0.024 0.000 0.938 24 F CB 0.529 39.585 39.000 0.093 0.000 1.292 24 F HN 0.542 nan 8.300 nan 0.000 0.444 25 F N 2.271 122.345 119.950 0.207 0.000 2.394 25 F HA 0.462 4.989 4.527 -0.000 0.000 0.340 25 F C -0.628 175.389 175.800 0.361 0.000 1.105 25 F CA -0.563 57.529 58.000 0.154 0.000 1.124 25 F CB 1.238 40.294 39.000 0.093 0.000 1.145 25 F HN 0.595 nan 8.300 nan 0.000 0.505 26 Y N 2.596 123.110 120.300 0.358 0.000 2.328 26 Y HA 0.471 5.021 4.550 -0.000 0.000 0.333 26 Y C -0.430 175.600 175.900 0.215 0.000 0.958 26 Y CA -0.975 57.314 58.100 0.315 0.000 1.167 26 Y CB 1.258 39.914 38.460 0.327 0.000 1.151 26 Y HN 0.591 nan 8.280 nan 0.000 0.470 27 T N 5.943 120.294 114.554 -0.339 0.000 3.068 27 T HA 0.427 4.777 4.350 -0.000 0.000 0.364 27 T C -2.715 171.746 174.700 -0.398 0.000 1.161 27 T CA -1.482 60.474 62.100 -0.240 0.000 1.155 27 T CB 0.573 69.389 68.868 -0.087 0.000 1.060 27 T HN 0.487 nan 8.240 nan 0.000 0.513 28 P HA 0.737 nan 4.420 nan 0.000 0.274 28 P C -0.261 176.967 177.300 -0.119 0.000 1.231 28 P CA -0.171 62.756 63.100 -0.289 0.000 0.790 28 P CB 0.831 32.466 31.700 -0.108 0.000 0.951 29 K N 0.000 120.355 120.400 -0.075 0.000 0.000 29 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 29 K CA 0.000 56.261 56.287 -0.043 0.000 0.000 29 K CB 0.000 nan 32.500 nan 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000