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_J DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 0.000 175.823 175.800 0.039 0.000 0.967 1 F CA 0.000 58.017 58.000 0.028 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 V N 0.063 120.113 119.914 0.227 0.000 2.525 2 V HA 0.292 4.412 4.120 0.000 0.000 0.326 2 V C 0.703 176.916 176.094 0.198 0.000 1.477 2 V CA -0.227 62.182 62.300 0.181 0.000 1.579 2 V CB -0.465 31.450 31.823 0.153 0.000 1.489 2 V HN 0.814 nan 8.190 nan 0.000 0.541 3 N N 1.270 120.077 118.700 0.178 0.000 2.058 3 N HA -0.221 4.520 4.740 0.000 0.000 0.191 3 N C 1.618 177.201 175.510 0.122 0.000 1.037 3 N CA 1.963 55.087 53.050 0.123 0.000 0.848 3 N CB 0.035 38.566 38.487 0.074 0.000 1.021 3 N HN 0.699 nan 8.380 nan 0.000 0.422 4 Q N 0.049 119.928 119.800 0.132 0.000 2.124 4 Q HA -0.191 4.150 4.340 0.000 0.000 0.202 4 Q C 1.988 178.088 176.000 0.166 0.000 0.977 4 Q CA 1.279 57.160 55.803 0.131 0.000 0.850 4 Q CB -0.043 28.770 28.738 0.124 0.000 0.901 4 Q HN 0.451 nan 8.270 nan 0.000 0.429 5 H N 0.069 119.194 119.070 0.092 0.000 2.353 5 H HA -0.084 4.473 4.556 0.001 0.000 0.300 5 H C 1.770 177.148 175.328 0.084 0.000 1.090 5 H CA 1.709 57.809 56.048 0.087 0.000 1.327 5 H CB -0.105 29.700 29.762 0.071 0.000 1.383 5 H HN 0.184 nan 8.280 nan 0.000 0.508 6 L N -1.029 120.240 121.223 0.076 0.000 2.056 6 L HA -0.177 4.163 4.340 0.000 0.000 0.207 6 L C 2.945 179.878 176.870 0.105 0.000 1.078 6 L CA 1.057 55.929 54.840 0.054 0.000 0.749 6 L CB -0.769 41.366 42.059 0.127 0.000 0.901 6 L HN 0.469 nan 8.230 nan 0.000 0.433 7 C N 0.834 120.190 119.300 0.093 0.000 2.413 7 C HA -0.144 4.316 4.460 0.000 0.000 0.277 7 C C 2.938 177.974 174.990 0.075 0.000 1.228 7 C CA 1.154 60.227 59.018 0.092 0.000 1.731 7 C CB -1.248 26.535 27.740 0.073 0.000 2.042 7 C HN 0.647 nan 8.230 nan 0.000 0.468 8 G N 0.011 108.839 108.800 0.046 0.000 2.442 8 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 8 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 8 G C 1.845 176.637 174.900 -0.181 0.000 1.141 8 G CA 1.286 46.389 45.100 0.005 0.000 0.763 8 G HN 0.618 nan 8.290 nan 0.000 0.554 9 S N 0.029 115.600 115.700 -0.215 0.000 2.365 9 S HA -0.156 4.314 4.470 0.000 0.000 0.225 9 S C 2.060 176.484 174.600 -0.295 0.000 1.039 9 S CA 1.277 59.295 58.200 -0.304 0.000 1.033 9 S CB -0.485 62.503 63.200 -0.353 0.000 0.887 9 S HN 0.562 nan 8.310 nan 0.000 0.447 10 H N 0.731 119.728 119.070 -0.121 0.000 2.395 10 H HA 0.133 4.688 4.556 -0.001 0.000 0.299 10 H C 2.225 177.493 175.328 -0.100 0.000 1.070 10 H CA 0.900 56.894 56.048 -0.090 0.000 1.356 10 H CB -0.356 29.371 29.762 -0.059 0.000 1.401 10 H HN 0.287 nan 8.280 nan 0.000 0.524 11 L N 0.895 122.119 121.223 0.003 0.000 2.012 11 L HA -0.182 4.158 4.340 0.000 0.000 0.210 11 L C 2.859 179.626 176.870 -0.171 0.000 1.073 11 L CA 1.362 56.171 54.840 -0.051 0.000 0.748 11 L CB -0.469 41.599 42.059 0.015 0.000 0.891 11 L HN 0.174 nan 8.230 nan 0.000 0.431 12 V N -2.892 116.858 119.914 -0.274 0.000 2.490 12 V HA -0.212 3.908 4.120 0.000 0.000 0.250 12 V C 2.346 178.339 176.094 -0.167 0.000 1.061 12 V CA 1.898 64.029 62.300 -0.282 0.000 1.064 12 V CB -0.611 31.047 31.823 -0.275 0.000 0.670 12 V HN 0.380 nan 8.190 nan 0.000 0.461 13 E N 1.706 121.832 120.200 -0.123 0.000 2.072 13 E HA -0.035 4.315 4.350 0.000 0.000 0.191 13 E C 2.142 178.736 176.600 -0.010 0.000 0.985 13 E CA 1.872 58.246 56.400 -0.042 0.000 0.801 13 E CB -0.709 28.954 29.700 -0.062 0.000 0.750 13 E HN 0.653 nan 8.360 nan 0.000 0.452 14 A N 0.594 123.380 122.820 -0.056 0.000 1.902 14 A HA -0.128 4.192 4.320 0.000 0.000 0.217 14 A C 2.358 179.853 177.584 -0.147 0.000 1.181 14 A CA 1.459 53.457 52.037 -0.064 0.000 0.623 14 A CB -0.796 18.175 19.000 -0.048 0.000 0.818 14 A HN 0.341 nan 8.150 nan 0.000 0.443 15 L N -2.131 118.909 121.223 -0.306 0.000 2.046 15 L HA -0.217 4.123 4.340 0.000 0.000 0.208 15 L C 2.587 179.141 176.870 -0.528 0.000 1.077 15 L CA 1.882 56.372 54.840 -0.584 0.000 0.747 15 L CB -0.703 40.646 42.059 -1.184 0.000 0.896 15 L HN 0.591 nan 8.230 nan 0.000 0.432 16 Y N 0.604 120.631 120.300 -0.454 0.000 2.114 16 Y HA -0.335 4.214 4.550 -0.001 0.000 0.282 16 Y C 2.377 178.266 175.900 -0.018 0.000 1.165 16 Y CA 1.959 60.045 58.100 -0.023 0.000 1.148 16 Y CB -0.272 38.234 38.460 0.077 0.000 0.972 16 Y HN 0.066 nan 8.280 nan 0.000 0.504 17 L N -0.049 121.121 121.223 -0.088 0.000 2.005 17 L HA -0.110 4.230 4.340 0.000 0.000 0.207 17 L C 2.562 179.341 176.870 -0.151 0.000 1.072 17 L CA 2.184 56.946 54.840 -0.129 0.000 0.744 17 L CB -1.214 40.835 42.059 -0.017 0.000 0.895 17 L HN 0.276 nan 8.230 nan 0.000 0.433 18 V N -3.267 116.574 119.914 -0.121 0.000 2.427 18 V HA -0.221 3.899 4.120 0.000 0.000 0.248 18 V C 2.309 178.349 176.094 -0.089 0.000 1.051 18 V CA 1.707 63.951 62.300 -0.093 0.000 1.048 18 V CB -1.616 30.162 31.823 -0.076 0.000 0.666 18 V HN 0.571 nan 8.190 nan 0.000 0.456 19 C N 0.924 120.164 119.300 -0.099 0.000 2.467 19 C HA 0.449 4.909 4.460 0.000 0.000 0.279 19 C C 2.271 177.231 174.990 -0.050 0.000 1.347 19 C CA 0.413 59.414 59.018 -0.028 0.000 1.748 19 C CB -1.420 26.369 27.740 0.082 0.000 1.977 19 C HN 1.094 nan 8.230 nan 0.000 0.501 20 G N 1.126 109.835 108.800 -0.151 0.000 2.611 20 G HA2 -0.344 3.616 3.960 0.000 0.000 0.301 20 G HA3 -0.344 3.616 3.960 0.000 0.000 0.301 20 G C 0.546 175.381 174.900 -0.109 0.000 1.233 20 G CA 0.705 45.697 45.100 -0.181 0.000 0.993 20 G HN 0.527 nan 8.290 nan 0.000 0.553 21 E N 0.845 121.007 120.200 -0.064 0.000 2.478 21 E HA 0.008 4.358 4.350 0.000 0.000 0.198 21 E C 2.617 179.212 176.600 -0.008 0.000 1.046 21 E CA 0.617 56.998 56.400 -0.031 0.000 0.870 21 E CB -0.010 29.676 29.700 -0.023 0.000 0.818 21 E HN 0.487 nan 8.360 nan 0.000 0.527 22 R N 0.540 121.043 120.500 0.005 0.000 2.115 22 R HA 0.006 4.346 4.340 0.000 0.000 0.226 22 R C 1.232 177.560 176.300 0.047 0.000 1.100 22 R CA 0.555 56.673 56.100 0.030 0.000 0.980 22 R CB -0.238 30.089 30.300 0.045 0.000 0.875 22 R HN 0.173 nan 8.270 nan 0.000 0.445 23 G N 0.688 109.536 108.800 0.079 0.000 2.752 23 G HA2 -0.256 3.704 3.960 0.000 0.000 0.234 23 G HA3 -0.256 3.704 3.960 0.000 0.000 0.234 23 G C -0.337 174.708 174.900 0.241 0.000 1.367 23 G CA 0.023 45.179 45.100 0.094 0.000 0.879 23 G HN 0.386 nan 8.290 nan 0.000 0.563 24 F N -3.874 116.053 119.950 -0.038 0.000 2.744 24 F HA 0.720 5.248 4.527 0.001 0.000 0.311 24 F C -1.062 174.709 175.800 -0.048 0.000 1.144 24 F CA -2.242 55.776 58.000 0.030 0.000 0.938 24 F CB 0.474 39.528 39.000 0.091 0.000 1.292 24 F HN 0.555 nan 8.300 nan 0.000 0.444 25 F N 2.069 122.128 119.950 0.182 0.000 2.404 25 F HA 0.476 5.003 4.527 0.000 0.000 0.339 25 F C -0.661 175.358 175.800 0.366 0.000 1.105 25 F CA -0.625 57.453 58.000 0.130 0.000 1.087 25 F CB 1.304 40.355 39.000 0.085 0.000 1.143 25 F HN 0.588 nan 8.300 nan 0.000 0.491 26 Y N 2.517 123.027 120.300 0.351 0.000 2.334 26 Y HA 0.421 4.971 4.550 0.001 0.000 0.336 26 Y C -0.204 175.832 175.900 0.226 0.000 0.960 26 Y CA -1.136 57.158 58.100 0.324 0.000 1.164 26 Y CB 1.122 39.777 38.460 0.326 0.000 1.155 26 Y HN 0.577 nan 8.280 nan 0.000 0.478 27 T N 6.169 120.567 114.554 -0.261 0.000 3.150 27 T HA 0.500 4.850 4.350 0.000 0.000 0.383 27 T C -2.274 172.199 174.700 -0.377 0.000 1.313 27 T CA -1.329 60.644 62.100 -0.212 0.000 1.235 27 T CB 0.372 69.198 68.868 -0.070 0.000 1.088 27 T HN 0.507 nan 8.240 nan 0.000 0.556 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.881 63.100 -0.365 0.000 0.800 28 P CB 0.000 31.563 31.700 -0.228 0.000 0.726