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 1aqd_1_C DATA FIRST_RESID 2 DATA SEQUENCE GSDWRFLRGY HQYA 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.928 174.900 0.047 0.000 0.946 2 G CA 0.000 45.121 45.100 0.036 0.000 0.502 3 S N 0.675 116.416 115.700 0.067 0.000 4.157 3 S HA -0.321 4.148 4.470 -0.002 0.000 0.538 3 S C 1.110 175.781 174.600 0.119 0.000 1.820 3 S CA 2.243 60.493 58.200 0.084 0.000 4.198 3 S CB -1.184 62.051 63.200 0.059 0.000 0.638 3 S HN 1.857 nan 8.310 nan 0.000 0.457 4 D N 2.890 123.344 120.400 0.089 0.000 2.661 4 D HA -0.120 4.519 4.640 -0.002 0.000 0.244 4 D C -0.286 176.074 176.300 0.100 0.000 1.196 4 D CA 0.364 54.425 54.000 0.102 0.000 0.881 4 D CB -0.378 40.460 40.800 0.063 0.000 1.141 4 D HN 0.528 nan 8.370 nan 0.000 0.530 5 W N 4.832 126.155 121.300 0.039 0.000 2.335 5 W HA 0.243 4.903 4.660 -0.001 0.000 0.306 5 W C -0.144 176.431 176.519 0.093 0.000 1.216 5 W CA -0.817 56.556 57.345 0.047 0.000 1.237 5 W CB 0.673 30.149 29.460 0.026 0.000 1.243 5 W HN 0.361 nan 8.180 nan 0.000 0.493 6 R N 4.776 125.082 120.500 -0.325 0.000 2.532 6 R HA 0.523 4.862 4.340 -0.002 0.000 0.272 6 R C -0.718 175.644 176.300 0.103 0.000 1.032 6 R CA -0.489 55.582 56.100 -0.048 0.000 1.089 6 R CB 1.281 31.498 30.300 -0.138 0.000 1.098 6 R HN 0.370 nan 8.270 nan 0.000 0.526 7 F N -1.035 118.885 119.950 -0.051 0.000 2.626 7 F HA 0.565 5.091 4.527 -0.002 0.000 0.311 7 F C -1.623 174.154 175.800 -0.037 0.000 1.088 7 F CA -1.370 56.626 58.000 -0.006 0.000 0.949 7 F CB 0.919 39.953 39.000 0.057 0.000 1.322 7 F HN 0.153 nan 8.300 nan 0.000 0.461 8 L N 2.169 123.271 121.223 -0.201 0.000 2.332 8 L HA 0.666 5.005 4.340 -0.002 0.000 0.269 8 L C -0.228 176.443 176.870 -0.331 0.000 1.016 8 L CA -1.093 53.545 54.840 -0.336 0.000 0.809 8 L CB 2.023 43.984 42.059 -0.163 0.000 1.280 8 L HN 0.837 nan 8.230 nan 0.000 0.447 9 R N -0.494 119.764 120.500 -0.403 0.000 2.803 9 R HA 0.608 4.946 4.340 -0.002 0.000 0.276 9 R C -0.494 175.537 176.300 -0.448 0.000 0.978 9 R CA -0.549 55.367 56.100 -0.307 0.000 0.939 9 R CB 2.056 32.186 30.300 -0.283 0.000 1.179 9 R HN 0.767 nan 8.270 nan 0.000 0.472 10 G N 1.605 110.206 108.800 -0.332 0.000 2.420 10 G HA2 0.304 4.263 3.960 -0.002 0.000 0.284 10 G HA3 0.304 4.263 3.960 -0.002 0.000 0.284 10 G C -1.061 173.561 174.900 -0.463 0.000 1.177 10 G CA -0.351 44.526 45.100 -0.371 0.000 0.841 10 G HN 0.415 nan 8.290 nan 0.000 0.527 11 Y N -0.272 119.962 120.300 -0.111 0.000 2.295 11 Y HA 0.251 4.800 4.550 -0.002 0.000 0.331 11 Y C 1.244 177.044 175.900 -0.166 0.000 1.311 11 Y CA -0.404 57.633 58.100 -0.105 0.000 1.430 11 Y CB 0.657 39.108 38.460 -0.016 0.000 1.339 11 Y HN 0.382 nan 8.280 nan 0.000 0.552 12 H N 1.672 120.860 119.070 0.197 0.000 2.646 12 H HA 0.087 4.642 4.556 -0.002 0.000 0.325 12 H C -0.155 175.240 175.328 0.112 0.000 1.075 12 H CA -0.381 55.735 56.048 0.114 0.000 1.421 12 H CB 0.801 30.608 29.762 0.076 0.000 1.461 12 H HN 0.513 nan 8.280 nan 0.000 0.525 13 Q N 1.816 121.732 119.800 0.194 0.000 2.395 13 Q HA -0.087 4.251 4.340 -0.002 0.000 0.271 13 Q C -0.183 175.920 176.000 0.172 0.000 1.026 13 Q CA 0.208 56.111 55.803 0.166 0.000 0.900 13 Q CB 0.516 29.331 28.738 0.129 0.000 1.266 13 Q HN 0.560 nan 8.270 nan 0.000 0.430 14 Y N 1.319 121.657 120.300 0.063 0.000 2.650 14 Y HA 0.205 4.754 4.550 -0.002 0.000 0.342 14 Y C -0.134 175.789 175.900 0.039 0.000 1.110 14 Y CA -0.089 58.038 58.100 0.045 0.000 1.438 14 Y CB -0.018 38.460 38.460 0.030 0.000 1.181 14 Y HN 0.602 nan 8.280 nan 0.000 0.526 15 A N 0.000 122.589 122.820 -0.384 0.000 2.254 15 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 15 A CA 0.000 51.872 52.037 -0.275 0.000 0.836 15 A CB 0.000 18.909 19.000 -0.151 0.000 0.831 15 A HN 0.000 nan 8.150 nan 0.000 0.486