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_I DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.125 45.100 0.041 0.000 0.502 2 I N 0.505 121.032 120.570 -0.071 0.000 2.540 2 I HA 0.013 4.183 4.170 -0.001 0.000 0.280 2 I C 1.864 177.931 176.117 -0.084 0.000 0.892 2 I CA 0.318 61.479 61.300 -0.233 0.000 2.114 2 I CB -0.569 37.063 38.000 -0.613 0.000 1.960 2 I HN 0.136 nan 8.210 nan 0.000 0.383 3 V N 2.375 122.235 119.914 -0.090 0.000 2.295 3 V HA -0.451 3.668 4.120 -0.001 0.000 0.261 3 V C 2.292 178.373 176.094 -0.021 0.000 1.097 3 V CA 3.082 65.352 62.300 -0.051 0.000 1.100 3 V CB -0.993 30.803 31.823 -0.045 0.000 0.737 3 V HN 0.722 nan 8.190 nan 0.000 0.458 4 E N -1.139 119.056 120.200 -0.008 0.000 2.147 4 E HA -0.293 4.056 4.350 -0.001 0.000 0.199 4 E C 2.084 178.695 176.600 0.018 0.000 1.005 4 E CA 2.260 58.665 56.400 0.008 0.000 0.810 4 E CB -0.080 29.631 29.700 0.018 0.000 0.736 4 E HN 0.770 nan 8.360 nan 0.000 0.460 5 Q N -1.358 118.459 119.800 0.027 0.000 2.123 5 Q HA 0.085 4.424 4.340 -0.001 0.000 0.193 5 Q C 2.238 178.258 176.000 0.033 0.000 0.981 5 Q CA 1.294 57.125 55.803 0.047 0.000 0.833 5 Q CB 0.086 28.883 28.738 0.097 0.000 0.914 5 Q HN 0.353 nan 8.270 nan 0.000 0.484 6 c N -0.249 118.362 118.600 0.017 0.000 2.472 6 c HA 0.031 4.600 4.570 -0.001 0.000 0.278 6 c C 1.853 175.942 174.090 -0.002 0.000 1.447 6 c CA -0.133 56.201 56.329 0.008 0.000 1.773 6 c CB -0.926 41.575 42.510 -0.014 0.000 1.793 6 c HN 0.598 nan 8.230 nan 0.000 0.544 7 C N -0.958 118.338 119.300 -0.006 0.000 3.392 7 C HA 0.103 4.562 4.460 -0.001 0.000 0.301 7 C C 2.476 177.466 174.990 -0.000 0.000 1.354 7 C CA 0.257 59.271 59.018 -0.006 0.000 1.732 7 C CB -1.124 26.607 27.740 -0.015 0.000 2.269 7 C HN 0.634 nan 8.230 nan 0.000 0.673 8 T N 0.208 114.764 114.554 0.005 0.000 2.925 8 T HA 0.068 4.417 4.350 -0.001 0.000 0.245 8 T C 1.046 175.752 174.700 0.011 0.000 1.025 8 T CA 1.152 63.256 62.100 0.007 0.000 1.149 8 T CB 0.131 69.004 68.868 0.008 0.000 0.866 8 T HN 0.338 nan 8.240 nan 0.000 0.437 9 S N 0.122 115.832 115.700 0.016 0.000 2.767 9 S HA 0.652 5.121 4.470 -0.001 0.000 0.300 9 S C 0.059 174.672 174.600 0.022 0.000 1.123 9 S CA -0.921 57.291 58.200 0.019 0.000 0.992 9 S CB 0.697 63.912 63.200 0.024 0.000 1.138 9 S HN 0.444 nan 8.310 nan 0.000 0.550 10 I N -0.909 119.677 120.570 0.026 0.000 2.945 10 I HA 0.509 4.678 4.170 -0.001 0.000 0.292 10 I C -0.533 175.612 176.117 0.047 0.000 1.093 10 I CA -0.621 60.697 61.300 0.030 0.000 1.336 10 I CB 0.275 38.294 38.000 0.032 0.000 1.435 10 I HN 0.325 nan 8.210 nan 0.000 0.593 11 c N 2.264 120.897 118.600 0.055 0.000 2.454 11 c HA 0.563 5.132 4.570 -0.001 0.000 0.336 11 c C 0.713 174.858 174.090 0.092 0.000 1.189 11 c CA -0.200 56.181 56.329 0.086 0.000 1.877 11 c CB 1.412 43.988 42.510 0.111 0.000 2.348 11 c HN 0.895 nan 8.230 nan 0.000 0.508 12 S N 0.643 116.426 115.700 0.139 0.000 2.669 12 S HA 0.334 4.803 4.470 -0.001 0.000 0.270 12 S C 1.112 175.754 174.600 0.071 0.000 1.225 12 S CA -0.546 57.756 58.200 0.170 0.000 0.991 12 S CB 0.586 64.032 63.200 0.410 0.000 0.987 12 S HN 0.569 nan 8.310 nan 0.000 0.552 13 L N 0.472 121.586 121.223 -0.182 0.000 2.201 13 L HA -0.077 4.263 4.340 -0.001 0.000 0.212 13 L C 1.633 178.385 176.870 -0.197 0.000 1.105 13 L CA 1.392 56.073 54.840 -0.264 0.000 0.775 13 L CB -0.742 41.058 42.059 -0.430 0.000 0.913 13 L HN 0.688 nan 8.230 nan 0.000 0.440 14 Y N -1.339 118.971 120.300 0.018 0.000 2.130 14 Y HA -0.164 4.385 4.550 -0.001 0.000 0.287 14 Y C 2.743 178.642 175.900 -0.002 0.000 1.124 14 Y CA 0.843 58.944 58.100 0.003 0.000 1.118 14 Y CB -0.792 37.667 38.460 -0.001 0.000 0.994 14 Y HN 0.040 nan 8.280 nan 0.000 0.497 15 Q N 0.336 120.269 119.800 0.222 0.000 2.364 15 Q HA -0.110 4.229 4.340 -0.001 0.000 0.207 15 Q C 1.770 177.832 176.000 0.103 0.000 0.970 15 Q CA 0.836 56.703 55.803 0.108 0.000 0.888 15 Q CB -0.118 28.697 28.738 0.128 0.000 0.951 15 Q HN 0.414 nan 8.270 nan 0.000 0.469 16 L N 0.750 122.071 121.223 0.164 0.000 2.217 16 L HA -0.071 4.268 4.340 -0.001 0.000 0.211 16 L C 2.013 178.988 176.870 0.174 0.000 1.107 16 L CA 1.275 56.285 54.840 0.283 0.000 0.783 16 L CB -0.624 41.533 42.059 0.162 0.000 0.919 16 L HN 0.177 nan 8.230 nan 0.000 0.442 17 E N -0.135 120.090 120.200 0.043 0.000 2.171 17 E HA -0.239 4.111 4.350 -0.001 0.000 0.197 17 E C 1.165 177.731 176.600 -0.057 0.000 0.997 17 E CA 1.062 57.465 56.400 0.004 0.000 0.810 17 E CB -0.111 29.589 29.700 -0.001 0.000 0.738 17 E HN 0.499 nan 8.360 nan 0.000 0.467 18 N N -0.159 118.424 118.700 -0.194 0.000 2.666 18 N HA -0.119 4.620 4.740 -0.001 0.000 0.194 18 N C 0.039 175.237 175.510 -0.521 0.000 1.220 18 N CA 0.851 53.672 53.050 -0.381 0.000 0.928 18 N CB 0.034 38.206 38.487 -0.524 0.000 0.997 18 N HN 0.335 nan 8.380 nan 0.000 0.447 19 Y N -1.953 118.352 120.300 0.009 0.000 2.626 19 Y HA 0.302 4.852 4.550 -0.000 0.000 0.248 19 Y C 1.221 177.123 175.900 0.003 0.000 1.147 19 Y CA -0.989 57.114 58.100 0.005 0.000 1.219 19 Y CB -0.316 38.146 38.460 0.004 0.000 1.279 19 Y HN -0.070 nan 8.280 nan 0.000 0.541 20 C N 0.831 120.191 119.300 0.101 0.000 2.457 20 C HA 0.189 4.648 4.460 -0.001 0.000 0.262 20 C C 0.856 175.873 174.990 0.045 0.000 2.638 20 C CA 0.003 59.060 59.018 0.064 0.000 1.785 20 C CB -0.382 27.379 27.740 0.035 0.000 1.919 20 C HN 0.512 nan 8.230 nan 0.000 0.507 21 N N 0.000 118.717 118.700 0.028 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.062 53.050 0.019 0.000 0.885 21 N CB 0.000 38.498 38.487 0.019 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667