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 2ws7_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERG 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 0.000 175.812 175.800 0.020 0.000 0.967 1 F CA 0.000 58.007 58.000 0.012 0.000 1.383 1 F CB 0.000 39.008 39.000 0.014 0.000 1.145 2 V N 6.539 125.938 119.914 -0.858 0.000 3.299 2 V HA -0.052 4.065 4.120 -0.004 0.000 0.369 2 V C 1.441 177.231 176.094 -0.507 0.000 1.245 2 V CA 0.973 62.937 62.300 -0.560 0.000 1.459 2 V CB -1.477 30.095 31.823 -0.419 0.000 1.203 2 V HN 0.731 nan 8.190 nan 0.000 0.451 3 N N 0.557 119.036 118.700 -0.368 0.000 2.166 3 N HA -0.252 4.486 4.740 -0.004 0.000 0.186 3 N C 1.556 177.059 175.510 -0.013 0.000 1.019 3 N CA 1.364 54.365 53.050 -0.082 0.000 0.856 3 N CB 0.012 38.600 38.487 0.169 0.000 0.993 3 N HN 0.598 nan 8.380 nan 0.000 0.426 4 Q N -0.495 119.304 119.800 -0.002 0.000 2.172 4 Q HA -0.130 4.208 4.340 -0.004 0.000 0.200 4 Q C 1.859 177.882 176.000 0.037 0.000 0.964 4 Q CA 1.121 56.938 55.803 0.023 0.000 0.855 4 Q CB -0.193 28.560 28.738 0.025 0.000 0.918 4 Q HN 0.599 nan 8.270 nan 0.000 0.444 5 H N 0.084 119.111 119.070 -0.073 0.000 2.353 5 H HA -0.129 4.424 4.556 -0.005 0.000 0.300 5 H C 1.573 176.876 175.328 -0.042 0.000 1.090 5 H CA 1.294 57.302 56.048 -0.066 0.000 1.327 5 H CB 0.149 29.853 29.762 -0.097 0.000 1.383 5 H HN 0.080 nan 8.280 nan 0.000 0.508 6 L N -0.149 121.077 121.223 0.004 0.000 2.005 6 L HA -0.169 4.169 4.340 -0.004 0.000 0.207 6 L C 3.039 179.969 176.870 0.098 0.000 1.072 6 L CA 1.669 56.523 54.840 0.025 0.000 0.744 6 L CB -1.509 40.591 42.059 0.067 0.000 0.895 6 L HN 0.539 nan 8.230 nan 0.000 0.433 7 C N -0.048 119.303 119.300 0.084 0.000 2.413 7 C HA -0.132 4.325 4.460 -0.004 0.000 0.276 7 C C 2.943 177.972 174.990 0.065 0.000 1.248 7 C CA 0.915 59.989 59.018 0.094 0.000 1.742 7 C CB -1.401 26.366 27.740 0.045 0.000 2.017 7 C HN 0.627 nan 8.230 nan 0.000 0.481 8 G N 0.340 109.132 108.800 -0.013 0.000 2.440 8 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.218 8 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.218 8 G C 1.904 176.748 174.900 -0.092 0.000 1.154 8 G CA 1.684 46.750 45.100 -0.057 0.000 0.767 8 G HN 0.809 nan 8.290 nan 0.000 0.552 9 S N -0.162 115.436 115.700 -0.169 0.000 2.399 9 S HA -0.165 4.303 4.470 -0.004 0.000 0.231 9 S C 2.020 176.507 174.600 -0.188 0.000 1.022 9 S CA 1.503 59.577 58.200 -0.211 0.000 0.983 9 S CB -0.711 62.318 63.200 -0.286 0.000 0.803 9 S HN 0.575 nan 8.310 nan 0.000 0.480 10 H N 1.096 120.133 119.070 -0.055 0.000 2.395 10 H HA 0.177 4.730 4.556 -0.005 0.000 0.299 10 H C 2.191 177.512 175.328 -0.012 0.000 1.070 10 H CA 1.342 57.375 56.048 -0.024 0.000 1.356 10 H CB -0.236 29.519 29.762 -0.012 0.000 1.401 10 H HN 0.364 nan 8.280 nan 0.000 0.524 11 L N 1.046 122.323 121.223 0.090 0.000 2.046 11 L HA -0.161 4.177 4.340 -0.004 0.000 0.208 11 L C 2.803 179.695 176.870 0.036 0.000 1.077 11 L CA 1.078 55.950 54.840 0.052 0.000 0.747 11 L CB -0.318 41.759 42.059 0.030 0.000 0.896 11 L HN 0.163 nan 8.230 nan 0.000 0.432 12 V N -3.101 116.817 119.914 0.008 0.000 2.407 12 V HA -0.240 3.878 4.120 -0.004 0.000 0.248 12 V C 2.231 178.353 176.094 0.047 0.000 1.055 12 V CA 1.893 64.198 62.300 0.009 0.000 1.049 12 V CB -0.637 31.164 31.823 -0.037 0.000 0.662 12 V HN 0.338 nan 8.190 nan 0.000 0.455 13 E N 1.107 121.327 120.200 0.034 0.000 2.107 13 E HA 0.046 4.394 4.350 -0.004 0.000 0.191 13 E C 2.174 178.850 176.600 0.128 0.000 0.982 13 E CA 1.496 57.944 56.400 0.078 0.000 0.809 13 E CB -0.515 29.201 29.700 0.027 0.000 0.756 13 E HN 0.692 nan 8.360 nan 0.000 0.459 14 A N 0.149 123.025 122.820 0.093 0.000 1.897 14 A HA -0.076 4.242 4.320 -0.004 0.000 0.215 14 A C 2.179 179.803 177.584 0.067 0.000 1.181 14 A CA 0.974 53.056 52.037 0.075 0.000 0.620 14 A CB -0.612 18.425 19.000 0.062 0.000 0.821 14 A HN 0.286 nan 8.150 nan 0.000 0.443 15 L N -1.975 119.291 121.223 0.073 0.000 2.046 15 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 15 L C 2.563 179.488 176.870 0.090 0.000 1.077 15 L CA 1.702 56.581 54.840 0.065 0.000 0.747 15 L CB -0.674 41.420 42.059 0.058 0.000 0.896 15 L HN 0.554 nan 8.230 nan 0.000 0.432 16 Y N 0.971 121.268 120.300 -0.005 0.000 2.081 16 Y HA -0.297 4.250 4.550 -0.004 0.000 0.280 16 Y C 2.312 178.211 175.900 -0.003 0.000 1.163 16 Y CA 1.771 59.868 58.100 -0.006 0.000 1.135 16 Y CB -0.368 38.086 38.460 -0.010 0.000 0.970 16 Y HN 0.012 nan 8.280 nan 0.000 0.498 17 L N -1.689 119.502 121.223 -0.054 0.000 2.109 17 L HA -0.163 4.175 4.340 -0.004 0.000 0.207 17 L C 2.314 179.122 176.870 -0.103 0.000 1.086 17 L CA 0.796 55.559 54.840 -0.128 0.000 0.760 17 L CB -0.775 41.271 42.059 -0.021 0.000 0.910 17 L HN 0.066 nan 8.230 nan 0.000 0.437 18 V N -0.774 119.110 119.914 -0.050 0.000 2.244 18 V HA -0.262 3.855 4.120 -0.004 0.000 0.244 18 V C 2.383 178.444 176.094 -0.054 0.000 1.042 18 V CA 1.872 64.149 62.300 -0.039 0.000 1.006 18 V CB -0.366 31.450 31.823 -0.011 0.000 0.641 18 V HN 0.556 nan 8.190 nan 0.000 0.446 19 C N 0.391 119.661 119.300 -0.051 0.000 2.481 19 C HA 0.388 4.846 4.460 -0.004 0.000 0.275 19 C C 1.973 176.912 174.990 -0.085 0.000 1.419 19 C CA 0.265 59.255 59.018 -0.047 0.000 1.773 19 C CB -1.000 26.733 27.740 -0.012 0.000 1.862 19 C HN 0.917 nan 8.230 nan 0.000 0.530 20 G N 0.482 109.179 108.800 -0.172 0.000 2.136 20 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.242 20 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.242 20 G C 0.421 175.187 174.900 -0.223 0.000 0.989 20 G CA 1.152 46.120 45.100 -0.221 0.000 0.682 20 G HN 0.620 nan 8.290 nan 0.000 0.522 21 E N -2.731 117.342 120.200 -0.212 0.000 4.289 21 E HA -0.301 4.047 4.350 -0.004 0.000 0.351 21 E C 0.989 177.600 176.600 0.018 0.000 0.606 21 E CA 1.587 57.956 56.400 -0.052 0.000 1.464 21 E CB -0.687 28.975 29.700 -0.063 0.000 1.831 21 E HN 0.382 nan 8.360 nan 0.000 0.400 22 R N 0.948 121.440 120.500 -0.014 0.000 3.559 22 R HA 0.550 4.888 4.340 -0.004 0.000 0.273 22 R C -0.162 176.137 176.300 -0.001 0.000 1.423 22 R CA 0.756 56.857 56.100 0.002 0.000 1.581 22 R CB 0.162 30.459 30.300 -0.005 0.000 1.338 22 R HN 0.333 nan 8.270 nan 0.000 0.667 23 G N 0.000 108.808 108.800 0.013 0.000 5.446 23 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 23 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 23 G CA 0.000 45.107 45.100 0.012 0.000 0.502 23 G HN 0.000 nan 8.290 nan 0.000 0.925