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 1wav_1_L 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 0.000 175.833 175.800 0.055 0.000 0.967 1 F CA 0.000 58.022 58.000 0.036 0.000 1.383 1 F CB 0.000 39.020 39.000 0.034 0.000 1.145 2 V N 1.877 121.978 119.914 0.312 0.000 2.992 2 V HA -0.050 4.072 4.120 0.003 0.000 0.250 2 V C 1.414 177.658 176.094 0.250 0.000 1.090 2 V CA 1.859 64.290 62.300 0.218 0.000 1.101 2 V CB -0.505 31.396 31.823 0.130 0.000 0.743 2 V HN 0.699 nan 8.190 nan 0.000 0.468 3 N N 0.410 119.254 118.700 0.240 0.000 2.184 3 N HA -0.294 4.448 4.740 0.003 0.000 0.190 3 N C 1.549 177.139 175.510 0.135 0.000 1.011 3 N CA 1.746 54.885 53.050 0.147 0.000 0.867 3 N CB -0.088 38.437 38.487 0.063 0.000 0.993 3 N HN 0.568 nan 8.380 nan 0.000 0.433 4 Q N -0.363 119.534 119.800 0.160 0.000 2.250 4 Q HA 0.008 4.349 4.340 0.003 0.000 0.200 4 Q C 1.924 178.009 176.000 0.141 0.000 0.941 4 Q CA 0.571 56.453 55.803 0.133 0.000 0.872 4 Q CB -0.438 28.377 28.738 0.129 0.000 0.965 4 Q HN 0.500 nan 8.270 nan 0.000 0.480 5 H N 0.881 120.015 119.070 0.107 0.000 2.321 5 H HA -0.039 4.519 4.556 0.003 0.000 0.300 5 H C 1.578 176.959 175.328 0.088 0.000 1.087 5 H CA 1.424 57.529 56.048 0.094 0.000 1.319 5 H CB 0.125 29.934 29.762 0.080 0.000 1.379 5 H HN 0.238 nan 8.280 nan 0.000 0.501 6 L N -0.196 121.109 121.223 0.136 0.000 2.217 6 L HA -0.127 4.214 4.340 0.003 0.000 0.211 6 L C 3.265 180.232 176.870 0.161 0.000 1.107 6 L CA 0.681 55.597 54.840 0.128 0.000 0.783 6 L CB -0.554 41.622 42.059 0.195 0.000 0.919 6 L HN 0.348 nan 8.230 nan 0.000 0.442 7 C N 0.991 120.366 119.300 0.125 0.000 2.413 7 C HA -0.134 4.328 4.460 0.003 0.000 0.276 7 C C 2.882 177.931 174.990 0.098 0.000 1.236 7 C CA 1.200 60.288 59.018 0.116 0.000 1.735 7 C CB -1.229 26.558 27.740 0.079 0.000 2.031 7 C HN 0.627 nan 8.230 nan 0.000 0.474 8 G N -0.051 108.775 108.800 0.043 0.000 2.471 8 G HA2 -0.129 3.833 3.960 0.003 0.000 0.219 8 G HA3 -0.129 3.833 3.960 0.003 0.000 0.219 8 G C 1.810 176.623 174.900 -0.144 0.000 1.125 8 G CA 1.274 46.371 45.100 -0.005 0.000 0.775 8 G HN 0.753 nan 8.290 nan 0.000 0.548 9 S N -0.323 115.280 115.700 -0.162 0.000 2.414 9 S HA -0.021 4.451 4.470 0.003 0.000 0.227 9 S C 1.894 176.335 174.600 -0.265 0.000 1.022 9 S CA 0.596 58.649 58.200 -0.245 0.000 0.958 9 S CB -0.468 62.567 63.200 -0.274 0.000 0.797 9 S HN 0.500 nan 8.310 nan 0.000 0.493 10 H N 0.744 119.770 119.070 -0.072 0.000 2.502 10 H HA 0.254 4.811 4.556 0.001 0.000 0.283 10 H C 2.004 177.295 175.328 -0.063 0.000 1.015 10 H CA 0.792 56.808 56.048 -0.053 0.000 1.298 10 H CB -0.021 29.724 29.762 -0.029 0.000 1.411 10 H HN 0.328 nan 8.280 nan 0.000 0.556 11 L N -0.083 121.153 121.223 0.022 0.000 2.049 11 L HA -0.102 4.240 4.340 0.003 0.000 0.203 11 L C 2.487 179.277 176.870 -0.134 0.000 1.074 11 L CA 0.594 55.422 54.840 -0.020 0.000 0.749 11 L CB -0.206 41.877 42.059 0.040 0.000 0.907 11 L HN 0.022 nan 8.230 nan 0.000 0.439 12 V N 0.004 119.762 119.914 -0.259 0.000 2.490 12 V HA -0.273 3.849 4.120 0.003 0.000 0.250 12 V C 2.457 178.444 176.094 -0.179 0.000 1.061 12 V CA 1.840 63.931 62.300 -0.348 0.000 1.064 12 V CB -0.133 31.387 31.823 -0.506 0.000 0.670 12 V HN 0.455 nan 8.190 nan 0.000 0.461 13 E N 0.548 120.678 120.200 -0.117 0.000 2.028 13 E HA -0.099 4.252 4.350 0.003 0.000 0.190 13 E C 2.202 178.805 176.600 0.006 0.000 0.984 13 E CA 1.676 58.056 56.400 -0.033 0.000 0.800 13 E CB -0.648 29.016 29.700 -0.060 0.000 0.758 13 E HN 0.513 nan 8.360 nan 0.000 0.448 14 A N 0.383 123.182 122.820 -0.035 0.000 1.978 14 A HA -0.159 4.163 4.320 0.003 0.000 0.220 14 A C 2.332 179.852 177.584 -0.107 0.000 1.170 14 A CA 1.524 53.538 52.037 -0.039 0.000 0.636 14 A CB -0.710 18.270 19.000 -0.033 0.000 0.810 14 A HN 0.332 nan 8.150 nan 0.000 0.448 15 L N -2.484 118.590 121.223 -0.248 0.000 2.179 15 L HA -0.102 4.240 4.340 0.003 0.000 0.208 15 L C 2.453 179.065 176.870 -0.430 0.000 1.096 15 L CA 1.150 55.716 54.840 -0.456 0.000 0.779 15 L CB -0.531 40.989 42.059 -0.899 0.000 0.922 15 L HN 0.579 nan 8.230 nan 0.000 0.443 16 Y N 0.227 120.328 120.300 -0.333 0.000 2.256 16 Y HA -0.289 4.261 4.550 0.001 0.000 0.288 16 Y C 2.189 178.086 175.900 -0.005 0.000 1.155 16 Y CA 1.535 59.635 58.100 0.000 0.000 1.203 16 Y CB 0.079 38.584 38.460 0.073 0.000 0.980 16 Y HN 0.037 nan 8.280 nan 0.000 0.530 17 L N -0.904 120.253 121.223 -0.110 0.000 2.084 17 L HA -0.049 4.292 4.340 0.003 0.000 0.202 17 L C 2.621 179.419 176.870 -0.120 0.000 1.074 17 L CA 1.612 56.391 54.840 -0.101 0.000 0.757 17 L CB -1.058 41.014 42.059 0.021 0.000 0.918 17 L HN 0.255 nan 8.230 nan 0.000 0.444 18 V N -1.512 118.342 119.914 -0.099 0.000 2.809 18 V HA -0.228 3.894 4.120 0.003 0.000 0.256 18 V C 2.051 178.094 176.094 -0.085 0.000 1.080 18 V CA 1.851 64.103 62.300 -0.080 0.000 1.102 18 V CB -0.223 31.564 31.823 -0.060 0.000 0.705 18 V HN 0.610 nan 8.190 nan 0.000 0.475 19 C N 0.356 119.593 119.300 -0.106 0.000 2.668 19 C HA 0.444 4.905 4.460 0.003 0.000 0.283 19 C C 2.612 177.565 174.990 -0.062 0.000 1.317 19 C CA 0.526 59.517 59.018 -0.045 0.000 1.696 19 C CB -1.017 26.744 27.740 0.035 0.000 2.138 19 C HN 0.823 nan 8.230 nan 0.000 0.520 20 G N 0.755 109.474 108.800 -0.136 0.000 3.773 20 G HA2 -0.476 3.486 3.960 0.003 0.000 0.355 20 G HA3 -0.476 3.486 3.960 0.003 0.000 0.355 20 G C 0.840 175.694 174.900 -0.076 0.000 1.323 20 G CA 1.278 46.274 45.100 -0.172 0.000 1.103 20 G HN 0.560 nan 8.290 nan 0.000 0.716 21 E N 2.080 122.252 120.200 -0.047 0.000 2.526 21 E HA 0.139 4.491 4.350 0.003 0.000 0.198 21 E C 1.327 177.924 176.600 -0.004 0.000 1.091 21 E CA 0.747 57.134 56.400 -0.022 0.000 0.880 21 E CB -0.021 29.668 29.700 -0.018 0.000 0.873 21 E HN 0.687 nan 8.360 nan 0.000 0.527 22 R N -2.588 117.915 120.500 0.005 0.000 2.831 22 R HA 0.657 4.999 4.340 0.003 0.000 0.266 22 R C 0.216 176.545 176.300 0.049 0.000 1.051 22 R CA -0.752 55.364 56.100 0.027 0.000 0.943 22 R CB 0.725 31.045 30.300 0.034 0.000 1.228 22 R HN -0.014 nan 8.270 nan 0.000 0.467 23 G N -0.082 108.759 108.800 0.069 0.000 3.039 23 G HA2 0.706 4.668 3.960 0.003 0.000 0.159 23 G HA3 0.706 4.668 3.960 0.003 0.000 0.159 23 G C -1.075 173.967 174.900 0.237 0.000 1.284 23 G CA -0.631 44.524 45.100 0.092 0.000 0.996 23 G HN 0.593 nan 8.290 nan 0.000 0.592 24 F N -3.141 116.829 119.950 0.033 0.000 2.713 24 F HA 0.760 5.289 4.527 0.002 0.000 0.311 24 F C -1.873 173.959 175.800 0.054 0.000 1.141 24 F CA -1.879 56.168 58.000 0.078 0.000 0.939 24 F CB 1.321 40.376 39.000 0.091 0.000 1.325 24 F HN 0.405 nan 8.300 nan 0.000 0.453 25 F N 1.720 121.843 119.950 0.289 0.000 2.432 25 F HA 0.643 5.172 4.527 0.004 0.000 0.329 25 F C -1.201 174.835 175.800 0.394 0.000 1.076 25 F CA -0.678 57.429 58.000 0.178 0.000 1.018 25 F CB 1.684 40.747 39.000 0.105 0.000 1.201 25 F HN 0.579 nan 8.300 nan 0.000 0.489 26 Y N 2.248 122.670 120.300 0.202 0.000 2.287 26 Y HA 0.376 4.929 4.550 0.005 0.000 0.325 26 Y C -1.218 174.812 175.900 0.216 0.000 1.139 26 Y CA -0.700 57.569 58.100 0.281 0.000 1.167 26 Y CB 1.292 39.948 38.460 0.326 0.000 1.158 26 Y HN 0.566 nan 8.280 nan 0.000 0.434 27 T N 4.160 118.627 114.554 -0.145 0.000 2.949 27 T HA 0.362 4.714 4.350 0.003 0.000 0.300 27 T C -2.370 172.169 174.700 -0.268 0.000 0.988 27 T CA -1.589 60.473 62.100 -0.062 0.000 0.993 27 T CB 1.760 70.696 68.868 0.113 0.000 0.984 27 T HN 0.352 nan 8.240 nan 0.000 0.442 28 P HA 0.077 nan 4.420 nan 0.000 0.220 28 P C 0.196 177.461 177.300 -0.059 0.000 1.152 28 P CA 0.601 63.613 63.100 -0.147 0.000 0.812 28 P CB 0.172 31.843 31.700 -0.047 0.000 0.792 29 K N 1.204 121.590 120.400 -0.024 0.000 2.110 29 K HA 0.407 4.728 4.320 0.003 0.000 0.260 29 K C 0.541 177.130 176.600 -0.019 0.000 1.126 29 K CA -0.328 55.955 56.287 -0.007 0.000 1.005 29 K CB -0.660 31.848 32.500 0.013 0.000 1.336 29 K HN 0.079 nan 8.250 nan 0.000 0.369 30 A N 0.000 122.802 122.820 -0.030 0.000 2.254 30 A HA 0.000 4.322 4.320 0.003 0.000 0.244 30 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 30 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486