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 1wnm_15_A DATA FIRST_RESID 1 DATA SEQUENCE ESPEQRATRL KRMSEYAAKR LSS 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 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 1 E C 0.000 176.599 176.600 -0.002 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.002 0.000 0.812 2 S N 0.617 116.316 115.700 -0.002 0.000 2.713 2 S HA 0.550 5.020 4.470 -0.001 0.000 0.283 2 S C -0.267 174.332 174.600 -0.001 0.000 1.161 2 S CA -2.218 55.981 58.200 -0.002 0.000 0.999 2 S CB 0.994 64.194 63.200 -0.002 0.000 1.039 2 S HN -0.254 8.188 8.310 -0.003 -0.134 0.548 3 P HA -0.023 4.397 4.420 -0.000 0.000 0.219 3 P C 0.816 178.115 177.300 -0.000 0.000 1.150 3 P CA 1.896 64.996 63.100 -0.000 0.000 0.814 3 P CB 0.139 31.839 31.700 -0.000 0.000 0.787 4 E N -2.133 118.067 120.200 -0.000 0.000 2.153 4 E HA -0.294 4.056 4.350 0.000 0.000 0.194 4 E C 2.494 179.094 176.600 -0.001 0.000 0.988 4 E CA 2.598 58.998 56.400 -0.000 0.000 0.811 4 E CB -1.303 28.396 29.700 -0.000 0.000 0.746 4 E HN 0.572 8.908 8.360 -0.001 0.023 0.466 5 Q N -0.692 119.107 119.800 -0.002 0.000 2.135 5 Q HA -0.350 3.988 4.340 -0.004 0.000 0.204 5 Q C 2.103 178.101 176.000 -0.003 0.000 0.981 5 Q CA 3.063 58.864 55.803 -0.003 0.000 0.856 5 Q CB -0.174 28.562 28.738 -0.004 0.000 0.902 5 Q HN -0.521 7.624 8.270 -0.002 0.123 0.425 6 R N -0.817 119.682 120.500 -0.002 0.000 2.070 6 R HA -0.336 4.003 4.340 -0.002 0.000 0.233 6 R C 2.080 178.380 176.300 0.001 0.000 1.137 6 R CA 3.195 59.295 56.100 -0.001 0.000 0.945 6 R CB -0.322 29.978 30.300 0.000 0.000 0.845 6 R HN -0.598 7.661 8.270 -0.001 0.011 0.430 7 A N -2.220 120.601 122.820 0.001 0.000 1.933 7 A HA -0.239 4.083 4.320 0.004 0.000 0.218 7 A C 2.062 179.647 177.584 0.003 0.000 1.175 7 A CA 3.062 55.101 52.037 0.003 0.000 0.628 7 A CB -0.993 18.009 19.000 0.003 0.000 0.814 7 A HN -0.468 7.682 8.150 0.001 0.000 0.444 8 T N 1.740 116.295 114.554 0.001 0.000 2.595 8 T HA -0.532 3.819 4.350 0.001 0.000 0.264 8 T C 1.984 176.683 174.700 -0.002 0.000 1.058 8 T CA 4.918 67.017 62.100 -0.001 0.000 1.166 8 T CB -0.233 68.633 68.868 -0.004 0.000 0.863 8 T HN -0.085 8.143 8.240 -0.000 0.011 0.415 9 R N 1.498 121.994 120.500 -0.006 0.000 2.105 9 R HA -0.301 4.030 4.340 -0.015 0.000 0.239 9 R C 2.610 178.909 176.300 -0.002 0.000 1.135 9 R CA 3.124 59.218 56.100 -0.009 0.000 0.967 9 R CB -0.343 29.950 30.300 -0.011 0.000 0.861 9 R HN -0.460 7.806 8.270 -0.005 0.000 0.442 10 L N -1.193 120.031 121.223 0.003 0.000 2.046 10 L HA -0.356 3.989 4.340 0.009 0.000 0.208 10 L C 1.999 178.878 176.870 0.015 0.000 1.077 10 L CA 3.363 58.209 54.840 0.008 0.000 0.747 10 L CB -0.302 41.761 42.059 0.007 0.000 0.896 10 L HN 0.202 8.420 8.230 0.001 0.013 0.432 11 K N -0.415 119.993 120.400 0.013 0.000 2.057 11 K HA -0.284 4.049 4.320 0.022 0.000 0.206 11 K C 2.735 179.353 176.600 0.030 0.000 1.050 11 K CA 3.420 59.719 56.287 0.020 0.000 0.935 11 K CB -0.255 32.254 32.500 0.015 0.000 0.715 11 K HN 0.365 8.423 8.250 0.009 0.197 0.439 12 R N -1.528 118.984 120.500 0.020 0.000 2.083 12 R HA -0.359 4.197 4.340 0.035 -0.195 0.237 12 R C 2.513 178.841 176.300 0.048 0.000 1.137 12 R CA 3.855 59.967 56.100 0.021 0.000 0.951 12 R CB -0.166 30.123 30.300 -0.017 0.000 0.851 12 R HN 0.249 8.525 8.270 0.010 0.000 0.434 13 M N -0.616 119.005 119.600 0.035 0.000 2.132 13 M HA -0.312 4.209 4.480 0.068 0.000 0.263 13 M C 1.770 178.129 176.300 0.098 0.000 1.065 13 M CA 3.753 59.090 55.300 0.061 0.000 1.122 13 M CB 0.146 32.766 32.600 0.033 0.000 1.365 13 M HN -0.157 8.144 8.290 0.018 0.000 0.411 14 S N -0.340 115.399 115.700 0.066 0.000 2.345 14 S HA -0.392 4.110 4.470 0.052 0.000 0.220 14 S C 1.979 176.619 174.600 0.067 0.000 1.031 14 S CA 3.434 61.667 58.200 0.056 0.000 0.996 14 S CB -0.064 63.157 63.200 0.035 0.000 0.882 14 S HN -0.079 8.260 8.310 0.049 0.000 0.445 15 E N 2.159 122.402 120.200 0.073 0.000 2.097 15 E HA -0.434 3.943 4.350 0.045 0.000 0.196 15 E C 2.123 178.786 176.600 0.105 0.000 1.000 15 E CA 2.652 59.096 56.400 0.073 0.000 0.804 15 E CB -0.757 28.986 29.700 0.072 0.000 0.740 15 E HN 0.408 8.694 8.360 0.065 0.113 0.454 16 Y N 1.203 121.503 120.300 -0.000 0.000 2.133 16 Y HA -0.462 4.088 4.550 -0.000 0.000 0.287 16 Y C 1.511 177.411 175.900 -0.000 0.000 1.134 16 Y CA 3.121 61.221 58.100 -0.000 0.000 1.133 16 Y CB -0.053 38.407 38.460 -0.000 0.000 0.987 16 Y HN -0.366 8.049 8.280 0.239 0.009 0.502 17 A N -1.660 121.214 122.820 0.090 0.000 1.908 17 A HA -0.522 3.783 4.320 -0.026 0.000 0.218 17 A C 1.892 179.451 177.584 -0.042 0.000 1.181 17 A CA 3.070 55.112 52.037 0.007 0.000 0.627 17 A CB -1.114 17.914 19.000 0.046 0.000 0.818 17 A HN 0.053 8.311 8.150 0.181 0.000 0.445 18 A N -1.291 121.519 122.820 -0.018 0.000 1.841 18 A HA -0.378 3.929 4.320 -0.022 0.000 0.216 18 A C 1.935 179.485 177.584 -0.055 0.000 1.199 18 A CA 3.176 55.198 52.037 -0.025 0.000 0.621 18 A CB -0.981 18.015 19.000 -0.006 0.000 0.835 18 A HN 0.523 8.572 8.150 0.013 0.108 0.445 19 K N -1.648 118.711 120.400 -0.068 0.000 2.059 19 K HA -0.429 3.855 4.320 -0.060 0.000 0.212 19 K C 2.450 178.968 176.600 -0.137 0.000 1.050 19 K CA 3.432 59.664 56.287 -0.091 0.000 0.927 19 K CB -0.102 32.343 32.500 -0.091 0.000 0.714 19 K HN -0.411 7.811 8.250 -0.046 0.000 0.447 20 R N -1.665 118.700 120.500 -0.225 0.000 2.073 20 R HA -0.265 3.942 4.340 -0.221 0.000 0.234 20 R C 2.949 179.172 176.300 -0.129 0.000 1.134 20 R CA 3.186 59.145 56.100 -0.234 0.000 0.952 20 R CB -0.015 30.065 30.300 -0.367 0.000 0.850 20 R HN -0.100 8.006 8.270 -0.274 0.000 0.433 21 L N -0.761 120.402 121.223 -0.099 0.000 2.129 21 L HA -0.319 3.989 4.340 -0.053 0.000 0.212 21 L C 1.846 178.687 176.870 -0.048 0.000 1.087 21 L CA 2.535 57.340 54.840 -0.058 0.000 0.757 21 L CB -0.194 41.842 42.059 -0.039 0.000 0.896 21 L HN 0.389 8.431 8.230 -0.109 0.123 0.434 22 S N -1.143 114.526 115.700 -0.052 0.000 2.349 22 S HA -0.247 4.204 4.470 -0.031 0.000 0.216 22 S C 0.534 175.111 174.600 -0.038 0.000 1.033 22 S CA 2.493 60.669 58.200 -0.040 0.000 1.021 22 S CB 0.464 63.641 63.200 -0.039 0.000 0.968 22 S HN -0.122 8.031 8.310 -0.064 0.119 0.426 23 S N 0.000 115.672 115.700 -0.047 0.000 2.498 23 S HA 0.000 4.451 4.470 -0.032 0.000 0.327 23 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 23 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 23 S HN 0.000 8.274 8.310 -0.059 0.000 0.517