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 2om0_1_L 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 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.014 58.000 0.024 0.000 1.383 1 F CB 0.000 39.014 39.000 0.024 0.000 1.145 2 V N -1.329 118.743 119.914 0.263 0.000 3.085 2 V HA 0.350 4.470 4.120 0.000 0.000 0.345 2 V C 0.882 177.093 176.094 0.195 0.000 1.397 2 V CA -0.075 62.338 62.300 0.189 0.000 1.165 2 V CB -0.102 31.815 31.823 0.156 0.000 1.153 2 V HN 0.727 nan 8.190 nan 0.000 0.495 3 N N 1.727 120.533 118.700 0.176 0.000 2.104 3 N HA -0.186 4.554 4.740 0.000 0.000 0.190 3 N C 1.688 177.268 175.510 0.117 0.000 1.024 3 N CA 2.108 55.231 53.050 0.123 0.000 0.853 3 N CB -0.165 38.386 38.487 0.107 0.000 1.008 3 N HN 0.590 nan 8.380 nan 0.000 0.424 4 Q N -0.219 119.661 119.800 0.133 0.000 2.084 4 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 4 Q C 1.950 178.035 176.000 0.143 0.000 0.978 4 Q CA 1.301 57.179 55.803 0.126 0.000 0.844 4 Q CB -0.699 28.113 28.738 0.124 0.000 0.898 4 Q HN 0.580 nan 8.270 nan 0.000 0.426 5 H N 0.018 119.141 119.070 0.090 0.000 2.353 5 H HA -0.030 4.526 4.556 0.000 0.000 0.300 5 H C 1.566 176.944 175.328 0.084 0.000 1.090 5 H CA 1.550 57.650 56.048 0.086 0.000 1.327 5 H CB -0.109 29.696 29.762 0.072 0.000 1.383 5 H HN 0.172 nan 8.280 nan 0.000 0.508 6 L N -1.069 120.189 121.223 0.059 0.000 2.056 6 L HA -0.179 4.161 4.340 0.000 0.000 0.207 6 L C 2.963 179.889 176.870 0.095 0.000 1.078 6 L CA 1.034 55.904 54.840 0.051 0.000 0.749 6 L CB -0.715 41.409 42.059 0.109 0.000 0.901 6 L HN 0.465 nan 8.230 nan 0.000 0.433 7 C N 0.772 120.114 119.300 0.071 0.000 2.413 7 C HA -0.143 4.317 4.460 0.000 0.000 0.276 7 C C 2.929 177.959 174.990 0.067 0.000 1.236 7 C CA 1.178 60.238 59.018 0.070 0.000 1.735 7 C CB -1.266 26.506 27.740 0.053 0.000 2.031 7 C HN 0.652 nan 8.230 nan 0.000 0.474 8 G N -0.745 108.073 108.800 0.029 0.000 2.450 8 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 8 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 8 G C 1.918 176.724 174.900 -0.157 0.000 1.130 8 G CA 1.305 46.409 45.100 0.007 0.000 0.760 8 G HN 0.642 nan 8.290 nan 0.000 0.557 9 S N -0.169 115.420 115.700 -0.185 0.000 2.368 9 S HA -0.143 4.327 4.470 0.000 0.000 0.225 9 S C 2.147 176.600 174.600 -0.245 0.000 1.030 9 S CA 1.375 59.421 58.200 -0.255 0.000 0.999 9 S CB -0.531 62.504 63.200 -0.276 0.000 0.844 9 S HN 0.604 nan 8.310 nan 0.000 0.459 10 H N 0.882 119.883 119.070 -0.114 0.000 2.389 10 H HA 0.022 4.578 4.556 0.000 0.000 0.299 10 H C 2.220 177.493 175.328 -0.090 0.000 1.081 10 H CA 1.549 57.547 56.048 -0.083 0.000 1.345 10 H CB -0.317 29.413 29.762 -0.054 0.000 1.393 10 H HN 0.380 nan 8.280 nan 0.000 0.520 11 L N 0.813 122.043 121.223 0.012 0.000 2.012 11 L HA -0.169 4.171 4.340 0.000 0.000 0.210 11 L C 2.919 179.696 176.870 -0.155 0.000 1.073 11 L CA 1.242 56.061 54.840 -0.035 0.000 0.748 11 L CB -0.499 41.585 42.059 0.041 0.000 0.891 11 L HN 0.177 nan 8.230 nan 0.000 0.431 12 V N -3.009 116.754 119.914 -0.252 0.000 2.407 12 V HA -0.206 3.914 4.120 0.000 0.000 0.248 12 V C 2.441 178.423 176.094 -0.187 0.000 1.055 12 V CA 1.710 63.827 62.300 -0.304 0.000 1.049 12 V CB -0.578 31.086 31.823 -0.266 0.000 0.662 12 V HN 0.342 nan 8.190 nan 0.000 0.455 13 E N 1.868 121.991 120.200 -0.128 0.000 2.033 13 E HA -0.187 4.163 4.350 0.000 0.000 0.199 13 E C 2.234 178.829 176.600 -0.009 0.000 1.011 13 E CA 2.456 58.828 56.400 -0.047 0.000 0.815 13 E CB -1.035 28.619 29.700 -0.076 0.000 0.755 13 E HN 0.682 nan 8.360 nan 0.000 0.451 14 A N 0.347 123.135 122.820 -0.053 0.000 1.933 14 A HA -0.125 4.195 4.320 0.000 0.000 0.218 14 A C 2.514 180.029 177.584 -0.115 0.000 1.175 14 A CA 1.471 53.479 52.037 -0.049 0.000 0.628 14 A CB -0.704 18.276 19.000 -0.033 0.000 0.814 14 A HN 0.322 nan 8.150 nan 0.000 0.444 15 L N -2.260 118.803 121.223 -0.267 0.000 2.017 15 L HA -0.198 4.142 4.340 0.000 0.000 0.208 15 L C 2.554 179.204 176.870 -0.365 0.000 1.073 15 L CA 1.799 56.341 54.840 -0.497 0.000 0.745 15 L CB -0.761 40.625 42.059 -1.121 0.000 0.894 15 L HN 0.550 nan 8.230 nan 0.000 0.432 16 Y N 0.672 120.777 120.300 -0.326 0.000 2.102 16 Y HA -0.346 4.204 4.550 0.000 0.000 0.280 16 Y C 2.392 178.318 175.900 0.043 0.000 1.178 16 Y CA 1.979 60.131 58.100 0.087 0.000 1.146 16 Y CB -0.306 38.221 38.460 0.112 0.000 0.968 16 Y HN 0.060 nan 8.280 nan 0.000 0.504 17 L N -0.669 120.534 121.223 -0.032 0.000 1.994 17 L HA -0.118 4.222 4.340 0.000 0.000 0.208 17 L C 2.490 179.293 176.870 -0.112 0.000 1.071 17 L CA 1.964 56.750 54.840 -0.090 0.000 0.745 17 L CB -1.219 40.841 42.059 0.002 0.000 0.892 17 L HN 0.216 nan 8.230 nan 0.000 0.431 18 V N -1.248 118.618 119.914 -0.080 0.000 2.548 18 V HA -0.237 3.883 4.120 0.000 0.000 0.249 18 V C 2.309 178.374 176.094 -0.049 0.000 1.055 18 V CA 1.775 64.040 62.300 -0.059 0.000 1.065 18 V CB -0.051 31.745 31.823 -0.044 0.000 0.681 18 V HN 0.723 nan 8.190 nan 0.000 0.462 19 C N 0.382 119.657 119.300 -0.041 0.000 2.468 19 C HA 0.400 4.860 4.460 0.000 0.000 0.277 19 C C 1.930 176.915 174.990 -0.009 0.000 1.400 19 C CA 0.196 59.229 59.018 0.025 0.000 1.770 19 C CB -1.499 26.335 27.740 0.158 0.000 1.905 19 C HN 0.868 nan 8.230 nan 0.000 0.519 20 G N 0.954 109.695 108.800 -0.099 0.000 2.596 20 G HA2 -0.359 3.601 3.960 0.000 0.000 0.295 20 G HA3 -0.359 3.601 3.960 0.000 0.000 0.295 20 G C 0.626 175.479 174.900 -0.080 0.000 1.240 20 G CA 0.749 45.774 45.100 -0.126 0.000 0.985 20 G HN 0.468 nan 8.290 nan 0.000 0.555 21 E N 0.543 120.717 120.200 -0.043 0.000 2.347 21 E HA -0.017 4.333 4.350 0.000 0.000 0.196 21 E C 2.748 179.351 176.600 0.005 0.000 1.008 21 E CA 0.668 57.057 56.400 -0.019 0.000 0.852 21 E CB -0.052 29.641 29.700 -0.012 0.000 0.783 21 E HN 0.473 nan 8.360 nan 0.000 0.505 22 R N 0.245 120.758 120.500 0.021 0.000 2.120 22 R HA -0.039 4.301 4.340 0.000 0.000 0.234 22 R C 1.293 177.629 176.300 0.060 0.000 1.123 22 R CA 0.556 56.684 56.100 0.045 0.000 0.975 22 R CB -0.380 29.957 30.300 0.062 0.000 0.866 22 R HN 0.178 nan 8.270 nan 0.000 0.446 23 G N 0.549 109.395 108.800 0.077 0.000 2.692 23 G HA2 -0.278 3.682 3.960 0.000 0.000 0.248 23 G HA3 -0.278 3.682 3.960 0.000 0.000 0.248 23 G C -0.210 174.817 174.900 0.212 0.000 1.340 23 G CA 0.143 45.287 45.100 0.072 0.000 0.896 23 G HN 0.401 nan 8.290 nan 0.000 0.570 24 F N -4.151 115.844 119.950 0.076 0.000 2.773 24 F HA 0.760 5.287 4.527 0.000 0.000 0.314 24 F C -1.183 174.699 175.800 0.136 0.000 1.160 24 F CA -2.000 56.078 58.000 0.131 0.000 0.920 24 F CB 0.953 40.031 39.000 0.129 0.000 1.323 24 F HN 0.572 nan 8.300 nan 0.000 0.457 25 F N 2.012 122.133 119.950 0.285 0.000 2.444 25 F HA 0.474 5.001 4.527 0.000 0.000 0.342 25 F C -1.103 174.927 175.800 0.382 0.000 1.121 25 F CA -0.820 57.299 58.000 0.198 0.000 0.997 25 F CB 1.406 40.472 39.000 0.111 0.000 1.130 25 F HN 0.572 nan 8.300 nan 0.000 0.454 26 Y N 3.953 124.463 120.300 0.350 0.000 2.417 26 Y HA 0.405 4.955 4.550 0.000 0.000 0.336 26 Y C -0.192 175.852 175.900 0.240 0.000 0.961 26 Y CA -0.762 57.529 58.100 0.317 0.000 1.215 26 Y CB 0.946 39.600 38.460 0.323 0.000 1.120 26 Y HN 0.550 nan 8.280 nan 0.000 0.499 27 T N 6.022 120.448 114.554 -0.213 0.000 3.141 27 T HA 0.399 4.749 4.350 0.000 0.000 0.377 27 T C -2.657 171.854 174.700 -0.316 0.000 1.258 27 T CA -1.775 60.220 62.100 -0.175 0.000 1.263 27 T CB 0.431 69.317 68.868 0.029 0.000 1.066 27 T HN 0.514 nan 8.240 nan 0.000 0.546 28 P HA 0.334 nan 4.420 nan 0.000 0.266 28 P C -0.148 177.102 177.300 -0.084 0.000 1.186 28 P CA 0.229 63.206 63.100 -0.205 0.000 0.767 28 P CB 0.505 32.154 31.700 -0.085 0.000 0.820 29 K N 0.000 120.372 120.400 -0.047 0.000 0.000 29 K HA 0.000 4.320 4.320 0.000 0.000 0.000 29 K CA 0.000 56.275 56.287 -0.020 0.000 0.000 29 K CB 0.000 32.491 32.500 -0.015 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000