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 3gky_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 0.000 175.781 175.800 -0.032 0.000 0.967 1 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 1 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 2 V N 4.788 124.387 119.914 -0.526 0.000 2.814 2 V HA 0.002 4.122 4.120 -0.000 0.000 0.307 2 V C 0.155 176.156 176.094 -0.156 0.000 1.089 2 V CA 0.401 62.501 62.300 -0.334 0.000 1.212 2 V CB 0.326 31.899 31.823 -0.418 0.000 0.912 2 V HN 0.654 nan 8.190 nan 0.000 0.497 3 N N 4.804 123.450 118.700 -0.090 0.000 2.806 3 N HA 0.311 5.051 4.740 -0.000 0.000 0.315 3 N C -0.351 175.092 175.510 -0.112 0.000 1.738 3 N CA -0.118 52.904 53.050 -0.047 0.000 0.993 3 N CB 1.107 39.578 38.487 -0.027 0.000 1.324 3 N HN 0.734 nan 8.380 nan 0.000 0.493 4 Q N -0.473 119.243 119.800 -0.140 0.000 2.605 4 Q HA 0.349 4.689 4.340 -0.000 0.000 0.296 4 Q C -0.728 175.167 176.000 -0.175 0.000 1.056 4 Q CA -0.803 54.880 55.803 -0.200 0.000 0.778 4 Q CB 1.860 30.517 28.738 -0.135 0.000 1.497 4 Q HN 0.328 nan 8.270 nan 0.000 0.443 5 H N 1.136 120.202 119.070 -0.007 0.000 2.929 5 H HA 0.178 4.733 4.556 -0.001 0.000 0.317 5 H C -0.610 174.725 175.328 0.011 0.000 1.031 5 H CA 0.564 56.620 56.048 0.012 0.000 1.466 5 H CB 0.126 29.897 29.762 0.016 0.000 1.482 5 H HN 0.271 nan 8.280 nan 0.000 0.561 6 L N 4.603 125.917 121.223 0.151 0.000 2.294 6 L HA 0.306 4.646 4.340 -0.000 0.000 0.283 6 L C -0.283 176.670 176.870 0.137 0.000 1.015 6 L CA -0.342 54.567 54.840 0.116 0.000 0.831 6 L CB 0.947 43.059 42.059 0.089 0.000 1.217 6 L HN 0.544 nan 8.230 nan 0.000 0.420 7 C N 1.524 120.917 119.300 0.155 0.000 2.848 7 C HA 0.876 5.336 4.460 -0.000 0.000 0.317 7 C C 1.213 176.245 174.990 0.070 0.000 1.260 7 C CA 0.018 59.108 59.018 0.120 0.000 1.656 7 C CB 1.227 29.028 27.740 0.101 0.000 2.174 7 C HN 1.068 nan 8.230 nan 0.000 0.479 8 G N 2.093 110.915 108.800 0.037 0.000 2.614 8 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.303 8 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.303 8 G C 1.265 176.065 174.900 -0.166 0.000 1.270 8 G CA 1.372 46.444 45.100 -0.047 0.000 0.988 8 G HN 1.717 nan 8.290 nan 0.000 0.551 9 S N -0.680 114.848 115.700 -0.287 0.000 2.442 9 S HA -0.151 4.318 4.470 -0.000 0.000 0.236 9 S C 1.804 176.233 174.600 -0.286 0.000 1.007 9 S CA 2.061 60.069 58.200 -0.319 0.000 0.965 9 S CB -0.474 62.532 63.200 -0.324 0.000 0.773 9 S HN 0.734 nan 8.310 nan 0.000 0.504 10 H N 0.719 119.746 119.070 -0.072 0.000 2.423 10 H HA 0.136 4.692 4.556 -0.001 0.000 0.297 10 H C 2.092 177.376 175.328 -0.075 0.000 1.075 10 H CA 1.280 57.290 56.048 -0.063 0.000 1.342 10 H CB -0.514 29.224 29.762 -0.040 0.000 1.395 10 H HN 0.392 nan 8.280 nan 0.000 0.530 11 L N 0.540 121.770 121.223 0.012 0.000 2.072 11 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 11 L C 2.298 179.067 176.870 -0.169 0.000 1.079 11 L CA 0.958 55.785 54.840 -0.023 0.000 0.752 11 L CB -0.614 41.467 42.059 0.036 0.000 0.906 11 L HN -0.067 nan 8.230 nan 0.000 0.436 12 V N -0.154 119.577 119.914 -0.305 0.000 2.343 12 V HA -0.250 3.869 4.120 -0.000 0.000 0.247 12 V C 2.631 178.553 176.094 -0.287 0.000 1.051 12 V CA 1.782 63.811 62.300 -0.451 0.000 1.036 12 V CB -0.568 30.968 31.823 -0.479 0.000 0.654 12 V HN 0.532 nan 8.190 nan 0.000 0.451 13 E N 0.859 120.979 120.200 -0.133 0.000 2.072 13 E HA -0.151 4.198 4.350 -0.000 0.000 0.191 13 E C 2.131 178.743 176.600 0.020 0.000 0.985 13 E CA 1.596 57.989 56.400 -0.010 0.000 0.801 13 E CB -0.492 29.221 29.700 0.022 0.000 0.750 13 E HN 0.491 nan 8.360 nan 0.000 0.452 14 A N 0.618 123.429 122.820 -0.016 0.000 1.908 14 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 14 A C 2.341 179.900 177.584 -0.041 0.000 1.181 14 A CA 1.486 53.540 52.037 0.028 0.000 0.627 14 A CB -0.799 18.247 19.000 0.077 0.000 0.818 14 A HN 0.366 nan 8.150 nan 0.000 0.445 15 L N -2.193 118.894 121.223 -0.226 0.000 2.046 15 L HA -0.202 4.137 4.340 -0.000 0.000 0.208 15 L C 2.591 179.240 176.870 -0.368 0.000 1.077 15 L CA 1.864 56.433 54.840 -0.452 0.000 0.747 15 L CB -0.592 40.868 42.059 -0.999 0.000 0.896 15 L HN 0.612 nan 8.230 nan 0.000 0.432 16 Y N 0.635 120.695 120.300 -0.401 0.000 2.128 16 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 16 Y C 2.275 178.210 175.900 0.059 0.000 1.154 16 Y CA 1.703 59.826 58.100 0.038 0.000 1.149 16 Y CB -0.221 38.298 38.460 0.099 0.000 0.976 16 Y HN 0.015 nan 8.280 nan 0.000 0.505 17 L N -1.546 119.657 121.223 -0.032 0.000 2.072 17 L HA -0.157 4.182 4.340 -0.000 0.000 0.205 17 L C 2.347 179.174 176.870 -0.072 0.000 1.079 17 L CA 0.901 55.692 54.840 -0.081 0.000 0.752 17 L CB -0.736 41.353 42.059 0.050 0.000 0.906 17 L HN 0.069 nan 8.230 nan 0.000 0.436 18 V N -0.860 119.035 119.914 -0.031 0.000 2.307 18 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 18 V C 2.501 178.557 176.094 -0.063 0.000 1.045 18 V CA 1.778 64.054 62.300 -0.040 0.000 1.024 18 V CB -0.428 31.363 31.823 -0.053 0.000 0.651 18 V HN 0.554 nan 8.190 nan 0.000 0.449 19 C N -0.387 118.879 119.300 -0.057 0.000 2.450 19 C HA 0.321 4.780 4.460 -0.000 0.000 0.279 19 C C 2.061 177.028 174.990 -0.038 0.000 1.335 19 C CA 0.151 59.159 59.018 -0.017 0.000 1.749 19 C CB -1.437 26.354 27.740 0.086 0.000 1.963 19 C HN 0.831 nan 8.230 nan 0.000 0.501 20 G N 0.652 109.383 108.800 -0.115 0.000 2.614 20 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.303 20 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.303 20 G C 0.854 175.697 174.900 -0.094 0.000 1.270 20 G CA 0.743 45.750 45.100 -0.154 0.000 0.988 20 G HN 0.475 nan 8.290 nan 0.000 0.551 21 E N 0.472 120.635 120.200 -0.061 0.000 2.333 21 E HA -0.096 4.254 4.350 -0.000 0.000 0.198 21 E C 2.620 179.214 176.600 -0.010 0.000 1.007 21 E CA 1.118 57.500 56.400 -0.030 0.000 0.845 21 E CB -0.112 29.576 29.700 -0.020 0.000 0.766 21 E HN 0.531 nan 8.360 nan 0.000 0.507 22 R N -0.086 120.412 120.500 -0.004 0.000 2.148 22 R HA 0.015 4.355 4.340 -0.000 0.000 0.227 22 R C 1.129 177.449 176.300 0.033 0.000 1.103 22 R CA 0.478 56.588 56.100 0.017 0.000 0.983 22 R CB -0.261 30.051 30.300 0.020 0.000 0.874 22 R HN 0.238 nan 8.270 nan 0.000 0.451 23 G N 0.559 109.381 108.800 0.036 0.000 2.860 23 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.553 23 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.553 23 G C -0.364 174.601 174.900 0.107 0.000 1.439 23 G CA -0.124 44.987 45.100 0.019 0.000 0.879 23 G HN 0.330 nan 8.290 nan 0.000 0.545 24 F N -1.991 117.975 119.950 0.026 0.000 2.754 24 F HA 0.897 5.424 4.527 -0.000 0.000 0.320 24 F C -0.649 175.192 175.800 0.067 0.000 1.156 24 F CA -2.107 55.859 58.000 -0.057 0.000 0.950 24 F CB 1.093 40.021 39.000 -0.121 0.000 1.388 24 F HN 1.149 nan 8.300 nan 0.000 0.485 25 F N 0.609 120.826 119.950 0.446 0.000 2.547 25 F HA 0.738 5.265 4.527 -0.000 0.000 0.316 25 F C -1.981 174.104 175.800 0.475 0.000 1.121 25 F CA -1.804 56.379 58.000 0.305 0.000 0.911 25 F CB 1.274 40.364 39.000 0.149 0.000 1.179 25 F HN 0.708 nan 8.300 nan 0.000 0.443 26 Y N 2.166 122.757 120.300 0.484 0.000 2.346 26 Y HA 0.610 5.159 4.550 -0.000 0.000 0.332 26 Y C -1.100 174.953 175.900 0.255 0.000 0.985 26 Y CA -0.731 57.577 58.100 0.347 0.000 1.112 26 Y CB 2.019 40.682 38.460 0.340 0.000 1.170 26 Y HN 0.985 nan 8.280 nan 0.000 0.447 27 T N 8.276 122.564 114.554 -0.443 0.000 2.890 27 T HA 0.359 4.709 4.350 -0.000 0.000 0.295 27 T C -2.243 172.097 174.700 -0.600 0.000 0.993 27 T CA -1.845 60.031 62.100 -0.374 0.000 0.979 27 T CB 1.391 70.195 68.868 -0.107 0.000 0.967 27 T HN 0.598 nan 8.240 nan 0.000 0.441 28 P HA 0.086 nan 4.420 nan 0.000 0.233 28 P C 0.630 177.851 177.300 -0.131 0.000 1.167 28 P CA 0.315 63.230 63.100 -0.308 0.000 0.770 28 P CB 0.265 31.918 31.700 -0.078 0.000 0.837 29 K N 0.386 120.719 120.400 -0.112 0.000 3.025 29 K HA 0.375 4.695 4.320 -0.000 0.000 0.260 29 K C -0.072 176.499 176.600 -0.047 0.000 1.023 29 K CA -0.162 56.091 56.287 -0.057 0.000 1.194 29 K CB -0.554 31.921 32.500 -0.042 0.000 1.094 29 K HN 0.102 nan 8.250 nan 0.000 0.460 30 A N 0.000 122.788 122.820 -0.053 0.000 2.254 30 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 30 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 30 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486