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 2zp6_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 1 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 2 V N -0.972 119.031 119.914 0.149 0.000 3.369 2 V HA 0.638 4.757 4.120 -0.002 0.000 0.301 2 V C -0.230 175.911 176.094 0.077 0.000 1.184 2 V CA -0.895 61.461 62.300 0.092 0.000 1.013 2 V CB 1.546 33.403 31.823 0.055 0.000 1.230 2 V HN 0.600 nan 8.190 nan 0.000 0.464 3 N N 1.943 120.677 118.700 0.055 0.000 2.430 3 N HA 0.310 5.049 4.740 -0.002 0.000 0.265 3 N C -0.567 174.974 175.510 0.051 0.000 1.100 3 N CA 0.019 53.100 53.050 0.051 0.000 0.961 3 N CB 0.345 38.856 38.487 0.040 0.000 1.075 3 N HN 0.632 nan 8.380 nan 0.000 0.478 4 Q N 0.990 120.824 119.800 0.057 0.000 2.282 4 Q HA 0.140 4.479 4.340 -0.002 0.000 0.260 4 Q C -0.419 175.642 176.000 0.101 0.000 0.964 4 Q CA -0.329 55.508 55.803 0.057 0.000 0.880 4 Q CB 1.633 30.389 28.738 0.029 0.000 1.286 4 Q HN 0.581 nan 8.270 nan 0.000 0.445 5 H N 4.061 123.123 119.070 -0.014 0.000 2.820 5 H HA 0.366 4.920 4.556 -0.002 0.000 0.278 5 H C -1.047 174.265 175.328 -0.027 0.000 1.142 5 H CA -0.283 55.756 56.048 -0.016 0.000 1.346 5 H CB 0.112 29.861 29.762 -0.022 0.000 1.438 5 H HN 0.395 nan 8.280 nan 0.000 0.473 6 L N 6.128 127.230 121.223 -0.202 0.000 2.319 6 L HA 0.331 4.670 4.340 -0.002 0.000 0.281 6 L C -0.746 176.012 176.870 -0.187 0.000 1.005 6 L CA -0.588 54.142 54.840 -0.183 0.000 0.828 6 L CB 1.532 43.563 42.059 -0.047 0.000 1.227 6 L HN 0.616 nan 8.230 nan 0.000 0.415 7 C N 2.256 121.441 119.300 -0.191 0.000 2.634 7 C HA 0.890 5.349 4.460 -0.002 0.000 0.313 7 C C 1.081 176.101 174.990 0.050 0.000 1.198 7 C CA 0.053 59.020 59.018 -0.083 0.000 1.605 7 C CB 0.986 28.635 27.740 -0.153 0.000 2.196 7 C HN 1.102 nan 8.230 nan 0.000 0.486 8 G N 2.719 111.560 108.800 0.068 0.000 2.574 8 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.286 8 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.286 8 G C 1.308 176.211 174.900 0.004 0.000 1.212 8 G CA 1.165 46.306 45.100 0.068 0.000 0.979 8 G HN 1.585 nan 8.290 nan 0.000 0.557 9 S N -0.646 115.019 115.700 -0.059 0.000 2.382 9 S HA -0.188 4.281 4.470 -0.002 0.000 0.228 9 S C 1.824 176.297 174.600 -0.211 0.000 1.027 9 S CA 2.107 60.200 58.200 -0.178 0.000 0.991 9 S CB -0.744 62.319 63.200 -0.229 0.000 0.823 9 S HN 0.771 nan 8.310 nan 0.000 0.469 10 H N 0.729 119.746 119.070 -0.089 0.000 2.492 10 H HA -0.028 4.527 4.556 -0.002 0.000 0.296 10 H C 2.027 177.293 175.328 -0.103 0.000 1.095 10 H CA 1.476 57.470 56.048 -0.090 0.000 1.281 10 H CB -0.266 29.444 29.762 -0.087 0.000 1.374 10 H HN 0.380 nan 8.280 nan 0.000 0.545 11 L N 0.992 122.211 121.223 -0.007 0.000 2.084 11 L HA -0.077 4.262 4.340 -0.002 0.000 0.202 11 L C 2.661 179.437 176.870 -0.157 0.000 1.074 11 L CA 1.174 55.986 54.840 -0.048 0.000 0.757 11 L CB -0.870 41.197 42.059 0.014 0.000 0.918 11 L HN 0.113 nan 8.230 nan 0.000 0.444 12 V N -1.402 118.346 119.914 -0.277 0.000 2.720 12 V HA -0.220 3.899 4.120 -0.002 0.000 0.256 12 V C 2.300 178.246 176.094 -0.247 0.000 1.082 12 V CA 2.011 64.107 62.300 -0.340 0.000 1.101 12 V CB -0.782 30.819 31.823 -0.370 0.000 0.693 12 V HN 0.683 nan 8.190 nan 0.000 0.479 13 E N 1.324 121.427 120.200 -0.161 0.000 2.072 13 E HA -0.016 4.333 4.350 -0.002 0.000 0.190 13 E C 2.157 178.723 176.600 -0.057 0.000 0.982 13 E CA 1.642 57.989 56.400 -0.088 0.000 0.803 13 E CB -0.625 29.017 29.700 -0.097 0.000 0.755 13 E HN 0.668 nan 8.360 nan 0.000 0.453 14 A N 0.740 123.508 122.820 -0.087 0.000 1.933 14 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 14 A C 2.245 179.731 177.584 -0.164 0.000 1.175 14 A CA 1.337 53.322 52.037 -0.086 0.000 0.628 14 A CB -0.734 18.230 19.000 -0.060 0.000 0.814 14 A HN 0.363 nan 8.150 nan 0.000 0.444 15 L N -2.218 118.813 121.223 -0.320 0.000 2.046 15 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 15 L C 2.553 179.083 176.870 -0.567 0.000 1.077 15 L CA 1.780 56.268 54.840 -0.587 0.000 0.747 15 L CB -0.672 40.689 42.059 -1.163 0.000 0.896 15 L HN 0.585 nan 8.230 nan 0.000 0.432 16 Y N 0.899 120.887 120.300 -0.520 0.000 2.114 16 Y HA -0.298 4.252 4.550 -0.001 0.000 0.282 16 Y C 2.327 178.176 175.900 -0.085 0.000 1.165 16 Y CA 1.718 59.729 58.100 -0.149 0.000 1.148 16 Y CB -0.225 38.214 38.460 -0.035 0.000 0.972 16 Y HN 0.009 nan 8.280 nan 0.000 0.504 17 L N -1.333 119.835 121.223 -0.092 0.000 2.027 17 L HA -0.201 4.138 4.340 -0.002 0.000 0.206 17 L C 2.291 179.072 176.870 -0.148 0.000 1.074 17 L CA 1.248 56.011 54.840 -0.128 0.000 0.745 17 L CB -0.959 41.077 42.059 -0.039 0.000 0.898 17 L HN 0.102 nan 8.230 nan 0.000 0.433 18 V N -1.174 118.667 119.914 -0.122 0.000 2.667 18 V HA -0.215 3.904 4.120 -0.002 0.000 0.252 18 V C 2.173 178.228 176.094 -0.065 0.000 1.065 18 V CA 1.445 63.707 62.300 -0.064 0.000 1.083 18 V CB -0.123 31.678 31.823 -0.036 0.000 0.692 18 V HN 0.555 nan 8.190 nan 0.000 0.468 19 C N -1.481 117.754 119.300 -0.108 0.000 2.464 19 C HA 0.577 5.036 4.460 -0.002 0.000 0.348 19 C C 1.977 176.916 174.990 -0.086 0.000 1.367 19 C CA -0.041 58.950 59.018 -0.045 0.000 2.012 19 C CB -0.442 27.331 27.740 0.055 0.000 2.434 19 C HN 0.708 nan 8.230 nan 0.000 0.536 20 G N 1.285 109.950 108.800 -0.224 0.000 2.634 20 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.309 20 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.309 20 G C 0.488 175.308 174.900 -0.134 0.000 1.265 20 G CA 0.874 45.783 45.100 -0.319 0.000 0.998 20 G HN 0.502 nan 8.290 nan 0.000 0.551 21 E N 0.531 120.677 120.200 -0.091 0.000 2.463 21 E HA -0.025 4.324 4.350 -0.002 0.000 0.201 21 E C 2.651 179.241 176.600 -0.017 0.000 1.045 21 E CA 0.699 57.078 56.400 -0.034 0.000 0.872 21 E CB -0.051 29.634 29.700 -0.024 0.000 0.797 21 E HN 0.444 nan 8.360 nan 0.000 0.538 22 R N -0.313 120.180 120.500 -0.012 0.000 2.073 22 R HA 0.029 4.368 4.340 -0.002 0.000 0.229 22 R C 0.869 177.173 176.300 0.006 0.000 1.120 22 R CA 0.788 56.893 56.100 0.009 0.000 0.967 22 R CB 0.038 30.353 30.300 0.024 0.000 0.862 22 R HN 0.208 nan 8.270 nan 0.000 0.436 23 G N -0.201 108.610 108.800 0.019 0.000 2.663 23 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.686 23 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.686 23 G C -0.646 174.274 174.900 0.033 0.000 1.288 23 G CA -0.355 44.719 45.100 -0.044 0.000 0.836 23 G HN 0.296 nan 8.290 nan 0.000 0.584 24 F N -2.087 117.703 119.950 -0.266 0.000 2.685 24 F HA 0.889 5.415 4.527 -0.002 0.000 0.315 24 F C -1.214 174.270 175.800 -0.527 0.000 1.126 24 F CA -2.364 55.493 58.000 -0.238 0.000 0.950 24 F CB 1.127 40.102 39.000 -0.040 0.000 1.360 24 F HN 0.510 nan 8.300 nan 0.000 0.469 25 F N 1.591 121.719 119.950 0.298 0.000 2.467 25 F HA 0.413 4.938 4.527 -0.002 0.000 0.336 25 F C -1.138 174.893 175.800 0.385 0.000 1.123 25 F CA -0.890 57.232 58.000 0.204 0.000 0.964 25 F CB 1.657 40.726 39.000 0.114 0.000 1.136 25 F HN 0.546 nan 8.300 nan 0.000 0.447 26 Y N 3.232 123.730 120.300 0.329 0.000 2.491 26 Y HA 0.427 4.976 4.550 -0.002 0.000 0.334 26 Y C -0.216 175.801 175.900 0.195 0.000 0.969 26 Y CA -1.365 56.906 58.100 0.286 0.000 1.241 26 Y CB 0.680 39.310 38.460 0.283 0.000 1.105 26 Y HN 0.587 nan 8.280 nan 0.000 0.503 27 T N 5.811 120.303 114.554 -0.104 0.000 3.060 27 T HA 0.467 4.816 4.350 -0.002 0.000 0.367 27 T C -2.659 171.876 174.700 -0.276 0.000 1.229 27 T CA -1.526 60.468 62.100 -0.177 0.000 1.104 27 T CB 0.585 69.437 68.868 -0.027 0.000 1.083 27 T HN 0.461 nan 8.240 nan 0.000 0.524 28 P HA 0.392 nan 4.420 nan 0.000 0.288 28 P C -0.325 176.890 177.300 -0.141 0.000 1.267 28 P CA -0.832 62.098 63.100 -0.282 0.000 0.815 28 P CB 1.145 32.637 31.700 -0.346 0.000 0.989 29 K N 1.606 121.962 120.400 -0.073 0.000 2.466 29 K HA 0.280 4.599 4.320 -0.002 0.000 0.278 29 K C 0.309 176.885 176.600 -0.040 0.000 1.048 29 K CA -0.188 56.073 56.287 -0.043 0.000 1.088 29 K CB -0.033 32.455 32.500 -0.020 0.000 0.884 29 K HN 0.592 nan 8.250 nan 0.000 0.478 30 A N 0.000 122.799 122.820 -0.036 0.000 2.254 30 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 30 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 30 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486