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 2oly_1_H DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.014 58.000 0.024 0.000 1.383 1 F CB 0.000 39.014 39.000 0.023 0.000 1.145 2 V N 2.819 122.308 119.914 -0.708 0.000 3.016 2 V HA 0.088 4.209 4.120 0.001 0.000 0.344 2 V C 1.290 177.101 176.094 -0.471 0.000 1.457 2 V CA 0.550 62.545 62.300 -0.508 0.000 1.568 2 V CB -1.322 30.259 31.823 -0.404 0.000 1.224 2 V HN 0.759 nan 8.190 nan 0.000 0.450 3 N N 1.549 120.105 118.700 -0.240 0.000 2.069 3 N HA -0.219 4.522 4.740 0.001 0.000 0.191 3 N C 1.765 177.286 175.510 0.018 0.000 1.031 3 N CA 2.231 55.288 53.050 0.012 0.000 0.852 3 N CB -0.024 38.560 38.487 0.160 0.000 1.018 3 N HN 0.702 nan 8.380 nan 0.000 0.423 4 Q N -0.429 119.386 119.800 0.025 0.000 2.123 4 Q HA -0.141 4.200 4.340 0.001 0.000 0.199 4 Q C 1.883 177.923 176.000 0.066 0.000 0.966 4 Q CA 0.920 56.755 55.803 0.053 0.000 0.845 4 Q CB -0.134 28.638 28.738 0.056 0.000 0.907 4 Q HN 0.478 nan 8.270 nan 0.000 0.439 5 H N 0.928 119.970 119.070 -0.047 0.000 2.319 5 H HA -0.105 4.451 4.556 0.000 0.000 0.299 5 H C 1.781 177.088 175.328 -0.036 0.000 1.092 5 H CA 1.675 57.695 56.048 -0.046 0.000 1.302 5 H CB -0.143 29.565 29.762 -0.090 0.000 1.373 5 H HN 0.113 nan 8.280 nan 0.000 0.497 6 L N -1.099 120.067 121.223 -0.096 0.000 2.072 6 L HA -0.164 4.177 4.340 0.001 0.000 0.205 6 L C 2.986 179.885 176.870 0.048 0.000 1.079 6 L CA 1.015 55.816 54.840 -0.064 0.000 0.752 6 L CB -0.766 41.320 42.059 0.045 0.000 0.906 6 L HN 0.463 nan 8.230 nan 0.000 0.436 7 C N 0.899 120.233 119.300 0.056 0.000 2.398 7 C HA -0.154 4.307 4.460 0.001 0.000 0.276 7 C C 2.921 177.931 174.990 0.033 0.000 1.222 7 C CA 1.193 60.256 59.018 0.075 0.000 1.746 7 C CB -1.240 26.535 27.740 0.057 0.000 2.039 7 C HN 0.646 nan 8.230 nan 0.000 0.470 8 G N -0.784 108.001 108.800 -0.024 0.000 2.442 8 G HA2 -0.241 3.719 3.960 0.001 0.000 0.219 8 G HA3 -0.241 3.719 3.960 0.001 0.000 0.219 8 G C 1.926 176.683 174.900 -0.237 0.000 1.141 8 G CA 1.270 46.324 45.100 -0.076 0.000 0.763 8 G HN 0.632 nan 8.290 nan 0.000 0.554 9 S N -0.256 115.281 115.700 -0.273 0.000 2.370 9 S HA -0.165 4.306 4.470 0.001 0.000 0.226 9 S C 2.157 176.543 174.600 -0.356 0.000 1.033 9 S CA 1.495 59.481 58.200 -0.355 0.000 1.011 9 S CB -0.463 62.486 63.200 -0.418 0.000 0.852 9 S HN 0.596 nan 8.310 nan 0.000 0.457 10 H N 0.517 119.498 119.070 -0.147 0.000 2.436 10 H HA 0.121 4.678 4.556 0.002 0.000 0.294 10 H C 2.213 177.463 175.328 -0.129 0.000 1.048 10 H CA 1.190 57.172 56.048 -0.111 0.000 1.353 10 H CB -0.281 29.439 29.762 -0.070 0.000 1.414 10 H HN 0.364 nan 8.280 nan 0.000 0.536 11 L N 0.925 122.121 121.223 -0.045 0.000 2.017 11 L HA -0.164 4.177 4.340 0.001 0.000 0.208 11 L C 2.812 179.545 176.870 -0.228 0.000 1.073 11 L CA 1.302 56.083 54.840 -0.099 0.000 0.745 11 L CB -0.346 41.675 42.059 -0.064 0.000 0.894 11 L HN 0.174 nan 8.230 nan 0.000 0.432 12 V N -2.982 116.731 119.914 -0.335 0.000 2.515 12 V HA -0.192 3.928 4.120 0.001 0.000 0.250 12 V C 2.290 178.209 176.094 -0.291 0.000 1.058 12 V CA 1.801 63.853 62.300 -0.412 0.000 1.064 12 V CB -0.540 31.060 31.823 -0.371 0.000 0.675 12 V HN 0.368 nan 8.190 nan 0.000 0.461 13 E N 1.636 121.729 120.200 -0.178 0.000 2.106 13 E HA -0.033 4.318 4.350 0.001 0.000 0.192 13 E C 2.127 178.709 176.600 -0.030 0.000 0.984 13 E CA 1.805 58.164 56.400 -0.069 0.000 0.806 13 E CB -0.651 29.008 29.700 -0.068 0.000 0.750 13 E HN 0.674 nan 8.360 nan 0.000 0.458 14 A N 0.603 123.377 122.820 -0.077 0.000 1.877 14 A HA -0.133 4.188 4.320 0.001 0.000 0.216 14 A C 2.325 179.821 177.584 -0.146 0.000 1.186 14 A CA 1.435 53.429 52.037 -0.073 0.000 0.620 14 A CB -0.799 18.167 19.000 -0.057 0.000 0.822 14 A HN 0.340 nan 8.150 nan 0.000 0.443 15 L N -2.062 118.974 121.223 -0.311 0.000 2.012 15 L HA -0.233 4.108 4.340 0.001 0.000 0.210 15 L C 2.600 179.216 176.870 -0.424 0.000 1.073 15 L CA 2.005 56.543 54.840 -0.503 0.000 0.748 15 L CB -0.756 40.670 42.059 -1.055 0.000 0.891 15 L HN 0.596 nan 8.230 nan 0.000 0.431 16 Y N 0.842 120.842 120.300 -0.500 0.000 2.081 16 Y HA -0.307 4.245 4.550 0.003 0.000 0.280 16 Y C 2.347 178.256 175.900 0.014 0.000 1.163 16 Y CA 1.789 59.878 58.100 -0.019 0.000 1.135 16 Y CB -0.325 38.176 38.460 0.068 0.000 0.970 16 Y HN 0.008 nan 8.280 nan 0.000 0.498 17 L N -1.529 119.639 121.223 -0.090 0.000 2.109 17 L HA -0.173 4.168 4.340 0.001 0.000 0.207 17 L C 2.335 179.129 176.870 -0.127 0.000 1.086 17 L CA 0.923 55.678 54.840 -0.140 0.000 0.760 17 L CB -0.624 41.425 42.059 -0.017 0.000 0.910 17 L HN 0.107 nan 8.230 nan 0.000 0.437 18 V N -1.209 118.649 119.914 -0.092 0.000 2.488 18 V HA -0.237 3.883 4.120 0.001 0.000 0.246 18 V C 2.366 178.431 176.094 -0.049 0.000 1.046 18 V CA 1.503 63.766 62.300 -0.062 0.000 1.053 18 V CB -0.037 31.755 31.823 -0.051 0.000 0.679 18 V HN 0.544 nan 8.190 nan 0.000 0.458 19 C N -0.477 118.799 119.300 -0.041 0.000 2.485 19 C HA 0.376 4.837 4.460 0.001 0.000 0.277 19 C C 2.093 177.076 174.990 -0.012 0.000 1.376 19 C CA 0.097 59.129 59.018 0.023 0.000 1.759 19 C CB -1.170 26.662 27.740 0.153 0.000 1.970 19 C HN 0.784 nan 8.230 nan 0.000 0.509 20 G N 1.216 109.952 108.800 -0.105 0.000 2.651 20 G HA2 -0.361 3.600 3.960 0.001 0.000 0.315 20 G HA3 -0.361 3.600 3.960 0.001 0.000 0.315 20 G C 0.726 175.580 174.900 -0.077 0.000 1.258 20 G CA 0.814 45.825 45.100 -0.147 0.000 1.002 20 G HN 0.505 nan 8.290 nan 0.000 0.551 21 E N 0.855 121.028 120.200 -0.044 0.000 2.265 21 E HA -0.091 4.260 4.350 0.001 0.000 0.196 21 E C 2.721 179.323 176.600 0.004 0.000 0.996 21 E CA 0.962 57.352 56.400 -0.016 0.000 0.832 21 E CB -0.081 29.611 29.700 -0.013 0.000 0.756 21 E HN 0.533 nan 8.360 nan 0.000 0.491 22 R N 0.439 120.949 120.500 0.016 0.000 2.115 22 R HA -0.020 4.321 4.340 0.001 0.000 0.230 22 R C 1.325 177.656 176.300 0.051 0.000 1.111 22 R CA 0.582 56.702 56.100 0.033 0.000 0.976 22 R CB -0.342 29.987 30.300 0.049 0.000 0.870 22 R HN 0.164 nan 8.270 nan 0.000 0.445 23 G N 0.553 109.408 108.800 0.092 0.000 2.750 23 G HA2 -0.257 3.704 3.960 0.001 0.000 0.228 23 G HA3 -0.257 3.704 3.960 0.001 0.000 0.228 23 G C -0.274 174.772 174.900 0.244 0.000 1.367 23 G CA -0.001 45.168 45.100 0.115 0.000 0.871 23 G HN 0.375 nan 8.290 nan 0.000 0.560 24 F N -3.896 116.123 119.950 0.116 0.000 2.779 24 F HA 0.808 5.336 4.527 0.000 0.000 0.316 24 F C -1.388 174.572 175.800 0.267 0.000 1.164 24 F CA -1.933 56.165 58.000 0.164 0.000 0.924 24 F CB 1.319 40.413 39.000 0.157 0.000 1.348 24 F HN 0.868 nan 8.300 nan 0.000 0.467 25 F N 2.741 122.865 119.950 0.290 0.000 2.496 25 F HA 0.461 4.988 4.527 0.001 0.000 0.341 25 F C -1.710 174.302 175.800 0.353 0.000 1.134 25 F CA -2.079 56.029 58.000 0.181 0.000 0.968 25 F CB 1.099 40.161 39.000 0.103 0.000 1.205 25 F HN 0.557 nan 8.300 nan 0.000 0.436 26 Y N 5.251 125.705 120.300 0.255 0.000 2.434 26 Y HA 0.450 5.001 4.550 0.002 0.000 0.341 26 Y C -0.169 175.636 175.900 -0.158 0.000 0.965 26 Y CA -0.732 57.434 58.100 0.110 0.000 1.205 26 Y CB 0.828 39.443 38.460 0.257 0.000 1.121 26 Y HN 0.585 nan 8.280 nan 0.000 0.507 27 T N 6.108 120.248 114.554 -0.689 0.000 3.226 27 T HA 0.420 4.771 4.350 0.001 0.000 0.378 27 T C -2.615 171.728 174.700 -0.596 0.000 1.380 27 T CA -1.521 60.170 62.100 -0.682 0.000 1.396 27 T CB 0.298 68.720 68.868 -0.744 0.000 1.044 27 T HN 0.482 nan 8.240 nan 0.000 0.586 28 P HA 0.602 nan 4.420 nan 0.000 0.272 28 P C 0.204 177.361 177.300 -0.237 0.000 1.230 28 P CA 0.171 62.996 63.100 -0.459 0.000 0.788 28 P CB 0.439 31.896 31.700 -0.404 0.000 0.949 29 K N 0.000 120.314 120.400 -0.144 0.000 0.000 29 K HA 0.000 4.321 4.320 0.001 0.000 0.000 29 K CA 0.000 56.234 56.287 -0.088 0.000 0.000 29 K CB 0.000 32.456 32.500 -0.072 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000