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 1n4m_1_C DATA FIRST_RESID 410 DATA SEQUENCE DDYLWGLEAG EGISDLFD 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 410 D HA 0.000 nan 4.640 nan 0.000 0.175 410 D C 0.000 176.361 176.300 0.101 0.000 2.045 410 D CA 0.000 54.056 54.000 0.094 0.000 0.868 410 D CB 0.000 40.866 40.800 0.110 0.000 0.688 411 D N 1.064 121.509 120.400 0.074 0.000 2.348 411 D HA -0.105 4.538 4.640 0.005 0.000 0.216 411 D C 0.774 177.104 176.300 0.050 0.000 0.970 411 D CA 0.305 54.338 54.000 0.054 0.000 0.889 411 D CB -0.510 40.309 40.800 0.032 0.000 0.912 411 D HN 0.296 nan 8.370 nan 0.000 0.524 412 Y N 0.839 121.080 120.300 -0.099 0.000 2.810 412 Y HA 0.152 4.687 4.550 -0.024 0.000 0.332 412 Y C -0.160 175.574 175.900 -0.277 0.000 1.243 412 Y CA -0.455 57.502 58.100 -0.238 0.000 1.537 412 Y CB 0.372 38.595 38.460 -0.395 0.000 1.265 412 Y HN -0.011 nan 8.280 nan 0.000 0.572 413 L N 7.879 128.573 121.223 -0.881 0.000 2.264 413 L HA 0.339 4.682 4.340 0.005 0.000 0.287 413 L C -1.565 174.787 176.870 -0.863 0.000 1.039 413 L CA -0.597 53.866 54.840 -0.627 0.000 0.829 413 L CB 0.091 41.922 42.059 -0.381 0.000 1.211 413 L HN 0.610 nan 8.230 nan 0.000 0.427 414 W N 5.183 126.317 121.300 -0.277 0.000 2.581 414 W HA 0.369 5.049 4.660 0.034 0.000 0.359 414 W C 1.431 177.881 176.519 -0.114 0.000 1.167 414 W CA -0.163 57.106 57.345 -0.125 0.000 1.517 414 W CB 0.692 30.167 29.460 0.026 0.000 1.519 414 W HN 0.795 nan 8.180 nan 0.000 0.431 415 G N 2.913 111.694 108.800 -0.032 0.000 2.551 415 G HA2 -0.070 3.893 3.960 0.005 0.000 0.216 415 G HA3 -0.070 3.893 3.960 0.005 0.000 0.216 415 G C 0.547 175.472 174.900 0.041 0.000 1.137 415 G CA -0.271 44.818 45.100 -0.018 0.000 0.798 415 G HN 0.324 nan 8.290 nan 0.000 0.536 416 L N 1.695 122.974 121.223 0.093 0.000 2.500 416 L HA 0.189 4.532 4.340 0.005 0.000 0.272 416 L C 0.719 177.633 176.870 0.075 0.000 1.149 416 L CA -0.585 54.305 54.840 0.084 0.000 0.897 416 L CB 0.733 42.859 42.059 0.112 0.000 1.178 416 L HN 0.111 nan 8.230 nan 0.000 0.473 417 E N 2.624 122.853 120.200 0.047 0.000 2.416 417 E HA 0.244 4.597 4.350 0.005 0.000 0.254 417 E C 0.042 176.662 176.600 0.035 0.000 1.241 417 E CA -0.070 56.352 56.400 0.036 0.000 0.969 417 E CB 0.674 30.388 29.700 0.023 0.000 0.999 417 E HN 0.596 nan 8.360 nan 0.000 0.481 418 A N 0.950 123.785 122.820 0.024 0.000 2.584 418 A HA 0.381 4.704 4.320 0.005 0.000 0.239 418 A C 0.869 178.465 177.584 0.020 0.000 1.043 418 A CA 0.667 52.715 52.037 0.018 0.000 0.756 418 A CB -1.061 17.945 19.000 0.010 0.000 0.963 418 A HN 1.055 nan 8.150 nan 0.000 0.511 419 G N 2.360 111.173 108.800 0.021 0.000 2.372 419 G HA2 -0.222 3.741 3.960 0.005 0.000 0.290 419 G HA3 -0.222 3.741 3.960 0.005 0.000 0.290 419 G C 0.253 175.170 174.900 0.029 0.000 0.965 419 G CA 0.740 45.853 45.100 0.023 0.000 1.263 419 G HN 0.913 nan 8.290 nan 0.000 0.498 420 E N -0.429 119.795 120.200 0.039 0.000 2.399 420 E HA 0.337 4.690 4.350 0.005 0.000 0.205 420 E C 1.761 178.393 176.600 0.054 0.000 0.906 420 E CA 0.086 56.511 56.400 0.042 0.000 0.998 420 E CB 0.352 30.078 29.700 0.043 0.000 1.002 420 E HN 1.442 nan 8.360 nan 0.000 0.501 421 G N 2.008 110.846 108.800 0.063 0.000 3.158 421 G HA2 -0.306 3.657 3.960 0.005 0.000 0.538 421 G HA3 -0.306 3.657 3.960 0.005 0.000 0.538 421 G C 0.541 175.498 174.900 0.095 0.000 1.591 421 G CA 0.231 45.375 45.100 0.074 0.000 1.111 421 G HN 0.248 nan 8.290 nan 0.000 0.573 422 I N 0.876 121.514 120.570 0.113 0.000 2.423 422 I HA -0.113 4.060 4.170 0.005 0.000 0.254 422 I C 2.639 178.878 176.117 0.204 0.000 1.151 422 I CA 2.574 63.976 61.300 0.170 0.000 1.421 422 I CB -0.275 37.810 38.000 0.143 0.000 1.079 422 I HN 0.518 nan 8.210 nan 0.000 0.431 423 S N 0.339 116.119 115.700 0.132 0.000 2.442 423 S HA -0.141 4.332 4.470 0.005 0.000 0.236 423 S C 1.264 175.933 174.600 0.116 0.000 1.007 423 S CA 1.296 59.571 58.200 0.124 0.000 0.965 423 S CB -0.423 62.822 63.200 0.075 0.000 0.773 423 S HN 0.528 nan 8.310 nan 0.000 0.504 424 D N 0.637 121.091 120.400 0.091 0.000 2.319 424 D HA 0.177 4.820 4.640 0.005 0.000 0.230 424 D C 0.990 177.307 176.300 0.028 0.000 1.094 424 D CA 0.288 54.320 54.000 0.053 0.000 0.856 424 D CB 0.174 40.998 40.800 0.039 0.000 0.915 424 D HN 0.371 nan 8.370 nan 0.000 0.517 425 L N -1.477 119.778 121.223 0.054 0.000 2.749 425 L HA 0.245 4.588 4.340 0.005 0.000 0.242 425 L C -0.124 176.534 176.870 -0.352 0.000 1.103 425 L CA 0.170 54.941 54.840 -0.114 0.000 0.906 425 L CB 0.570 42.579 42.059 -0.083 0.000 1.228 425 L HN -0.174 nan 8.230 nan 0.000 0.517 426 F N -0.429 119.529 119.950 0.013 0.000 2.563 426 F HA 0.392 4.920 4.527 0.001 0.000 0.316 426 F C 0.257 176.062 175.800 0.009 0.000 1.076 426 F CA -1.115 56.892 58.000 0.011 0.000 0.921 426 F CB 1.341 40.348 39.000 0.012 0.000 1.209 426 F HN -0.221 nan 8.300 nan 0.000 0.462 427 D N 0.000 120.502 120.400 0.169 0.000 0.000 427 D HA 0.000 4.643 4.640 0.005 0.000 0.000 427 D CA 0.000 54.059 54.000 0.099 0.000 0.000 427 D CB 0.000 40.838 40.800 0.064 0.000 0.000 427 D HN 0.000 nan 8.370 nan 0.000 0.000