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 2btc_1_I DATA FIRST_RESID 501 DATA SEQUENCE RVcPKILMEc KKDSDcLAEc IcLEHGYcG 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 501 R HA 0.000 nan 4.340 nan 0.000 0.208 501 R C 0.000 176.304 176.300 0.007 0.000 0.893 501 R CA 0.000 56.104 56.100 0.007 0.000 0.921 501 R CB 0.000 30.305 30.300 0.008 0.000 0.687 502 V N 1.748 121.666 119.914 0.006 0.000 2.356 502 V HA 0.232 4.346 4.120 -0.009 0.000 0.258 502 V C -0.354 175.745 176.094 0.008 0.000 1.065 502 V CA -0.278 62.026 62.300 0.006 0.000 0.935 502 V CB 0.815 32.642 31.823 0.006 0.000 1.061 502 V HN 0.763 nan 8.190 nan 0.000 0.484 503 c N 9.338 127.943 118.600 0.009 0.000 2.356 503 c HA 0.626 5.190 4.570 -0.009 0.000 0.324 503 c C -1.900 172.196 174.090 0.010 0.000 1.167 503 c CA -1.900 54.436 56.329 0.012 0.000 1.420 503 c CB 0.780 43.298 42.510 0.014 0.000 2.036 503 c HN 0.791 nan 8.230 nan 0.000 0.435 504 P HA 0.118 nan 4.420 nan 0.000 0.267 504 P C -0.448 176.858 177.300 0.010 0.000 1.200 504 P CA 0.311 63.416 63.100 0.009 0.000 0.772 504 P CB 0.640 32.346 31.700 0.010 0.000 0.855 505 K N 1.680 122.084 120.400 0.006 0.000 2.862 505 K HA 0.267 4.581 4.320 -0.009 0.000 0.229 505 K C 0.632 177.232 176.600 0.001 0.000 1.107 505 K CA -0.341 55.947 56.287 0.002 0.000 1.222 505 K CB -0.377 32.122 32.500 -0.003 0.000 1.067 505 K HN 0.477 nan 8.250 nan 0.000 0.464 506 I N 1.157 121.733 120.570 0.009 0.000 2.581 506 I HA 0.095 4.260 4.170 -0.009 0.000 0.288 506 I C -0.574 175.555 176.117 0.020 0.000 1.047 506 I CA -0.939 60.369 61.300 0.012 0.000 1.374 506 I CB 0.700 38.711 38.000 0.019 0.000 1.423 506 I HN 0.030 nan 8.210 nan 0.000 0.549 507 L N 8.704 129.935 121.223 0.014 0.000 2.281 507 L HA 0.452 4.787 4.340 -0.009 0.000 0.285 507 L C -0.655 176.273 176.870 0.097 0.000 1.074 507 L CA 0.460 55.314 54.840 0.023 0.000 0.817 507 L CB 0.694 42.730 42.059 -0.039 0.000 1.168 507 L HN 0.705 nan 8.230 nan 0.000 0.434 508 M N 4.163 123.871 119.600 0.180 0.000 2.277 508 M HA 0.387 4.862 4.480 -0.009 0.000 0.282 508 M C -0.965 175.464 176.300 0.215 0.000 1.074 508 M CA -0.461 54.936 55.300 0.163 0.000 0.954 508 M CB 1.783 34.438 32.600 0.091 0.000 1.672 508 M HN 0.623 nan 8.290 nan 0.000 0.471 509 E N 2.543 122.810 120.200 0.111 0.000 2.390 509 E HA 0.431 4.775 4.350 -0.009 0.000 0.261 509 E C -0.869 175.687 176.600 -0.073 0.000 1.076 509 E CA -0.152 56.183 56.400 -0.109 0.000 0.905 509 E CB 0.965 30.570 29.700 -0.158 0.000 0.984 509 E HN 0.772 nan 8.360 nan 0.000 0.427 510 c N -0.367 118.160 118.600 -0.122 0.000 3.239 510 c HA 0.441 5.006 4.570 -0.009 0.000 0.329 510 c C 0.371 174.414 174.090 -0.078 0.000 1.252 510 c CA -0.816 55.475 56.329 -0.064 0.000 1.323 510 c CB 1.346 43.842 42.510 -0.023 0.000 1.663 510 c HN 0.836 nan 8.230 nan 0.000 0.487 511 K N 0.499 120.868 120.400 -0.052 0.000 2.399 511 K HA 0.200 4.515 4.320 -0.009 0.000 0.196 511 K C 0.317 176.897 176.600 -0.033 0.000 1.117 511 K CA 0.407 56.666 56.287 -0.047 0.000 0.965 511 K CB 0.448 32.924 32.500 -0.040 0.000 0.983 511 K HN 0.811 nan 8.250 nan 0.000 0.531 512 K N -0.316 120.070 120.400 -0.023 0.000 2.512 512 K HA 0.277 4.591 4.320 -0.009 0.000 0.263 512 K C -0.719 175.876 176.600 -0.009 0.000 0.966 512 K CA -0.729 55.548 56.287 -0.016 0.000 0.851 512 K CB 1.569 34.061 32.500 -0.013 0.000 1.395 512 K HN -0.347 nan 8.250 nan 0.000 0.440 513 D N 0.951 121.349 120.400 -0.004 0.000 2.158 513 D HA -0.161 4.474 4.640 -0.009 0.000 0.197 513 D C 1.523 177.824 176.300 0.002 0.000 0.995 513 D CA 2.138 56.139 54.000 0.001 0.000 0.846 513 D CB -0.198 40.603 40.800 0.002 0.000 0.941 513 D HN 0.649 nan 8.370 nan 0.000 0.456 514 S N 0.449 116.149 115.700 -0.000 0.000 2.507 514 S HA -0.113 4.352 4.470 -0.009 0.000 0.235 514 S C 1.207 175.808 174.600 0.001 0.000 0.988 514 S CA 0.632 58.832 58.200 0.001 0.000 0.944 514 S CB 0.008 63.207 63.200 -0.001 0.000 0.762 514 S HN 0.115 nan 8.310 nan 0.000 0.526 515 D N 0.966 121.366 120.400 -0.000 0.000 2.317 515 D HA 0.114 4.749 4.640 -0.009 0.000 0.211 515 D C 0.570 176.875 176.300 0.008 0.000 0.966 515 D CA 0.177 54.178 54.000 0.001 0.000 0.876 515 D CB -0.301 40.496 40.800 -0.005 0.000 0.927 515 D HN 0.399 nan 8.370 nan 0.000 0.519 516 c N 0.721 119.327 118.600 0.011 0.000 2.422 516 c HA 0.402 4.967 4.570 -0.009 0.000 0.364 516 c C 0.851 174.951 174.090 0.016 0.000 1.251 516 c CA -0.995 55.345 56.329 0.019 0.000 2.441 516 c CB 0.629 43.153 42.510 0.023 0.000 2.393 516 c HN 0.141 nan 8.230 nan 0.000 0.606 517 L N 2.197 123.431 121.223 0.019 0.000 2.395 517 L HA 0.487 4.821 4.340 -0.009 0.000 0.269 517 L C 1.136 178.014 176.870 0.013 0.000 1.133 517 L CA 0.426 55.274 54.840 0.015 0.000 0.812 517 L CB 0.055 42.123 42.059 0.015 0.000 1.125 517 L HN 1.070 nan 8.230 nan 0.000 0.452 518 A N 2.857 125.683 122.820 0.010 0.000 5.251 518 A HA -0.314 4.000 4.320 -0.009 0.000 0.334 518 A C 0.949 178.539 177.584 0.009 0.000 1.764 518 A CA 1.793 53.836 52.037 0.009 0.000 0.708 518 A CB -1.033 17.973 19.000 0.009 0.000 1.420 518 A HN 0.845 nan 8.150 nan 0.000 0.394 519 E N -0.650 119.555 120.200 0.010 0.000 2.496 519 E HA 0.311 4.655 4.350 -0.009 0.000 0.202 519 E C -0.367 176.241 176.600 0.012 0.000 1.021 519 E CA -0.175 56.231 56.400 0.010 0.000 1.015 519 E CB -0.009 29.696 29.700 0.008 0.000 1.102 519 E HN 0.554 nan 8.360 nan 0.000 0.452 520 c N 1.360 119.969 118.600 0.015 0.000 2.604 520 c HA 0.324 4.888 4.570 -0.009 0.000 0.396 520 c C 0.553 174.655 174.090 0.020 0.000 1.282 520 c CA -0.737 55.604 56.329 0.020 0.000 2.292 520 c CB -0.706 41.819 42.510 0.026 0.000 2.633 520 c HN 0.355 nan 8.230 nan 0.000 0.620 521 I N 0.189 120.773 120.570 0.023 0.000 3.067 521 I HA 0.570 4.735 4.170 -0.009 0.000 0.312 521 I C -0.350 175.784 176.117 0.028 0.000 1.073 521 I CA -0.864 60.449 61.300 0.021 0.000 1.016 521 I CB 0.459 38.468 38.000 0.016 0.000 1.227 521 I HN 0.576 nan 8.210 nan 0.000 0.456 522 c N 4.270 122.883 118.600 0.021 0.000 2.265 522 c HA 0.660 5.225 4.570 -0.009 0.000 0.332 522 c C 0.270 174.374 174.090 0.024 0.000 1.248 522 c CA -0.584 55.758 56.329 0.022 0.000 1.727 522 c CB -1.541 40.971 42.510 0.003 0.000 2.348 522 c HN 0.670 nan 8.230 nan 0.000 0.519 523 L N 4.838 126.090 121.223 0.049 0.000 2.468 523 L HA 0.273 4.607 4.340 -0.009 0.000 0.254 523 L C 1.759 178.647 176.870 0.030 0.000 1.171 523 L CA -0.078 54.795 54.840 0.054 0.000 0.809 523 L CB 0.294 42.414 42.059 0.101 0.000 1.155 523 L HN 0.744 nan 8.230 nan 0.000 0.473 524 E N -0.156 120.046 120.200 0.004 0.000 2.086 524 E HA -0.250 4.094 4.350 -0.009 0.000 0.200 524 E C 1.322 177.842 176.600 -0.133 0.000 1.012 524 E CA 1.448 57.797 56.400 -0.085 0.000 0.812 524 E CB 0.105 29.726 29.700 -0.132 0.000 0.743 524 E HN 0.499 nan 8.360 nan 0.000 0.453 525 H N -1.386 117.710 119.070 0.044 0.000 2.566 525 H HA 0.125 4.673 4.556 -0.014 0.000 0.280 525 H C 0.873 176.186 175.328 -0.026 0.000 1.042 525 H CA 0.803 56.880 56.048 0.049 0.000 1.168 525 H CB 0.548 30.384 29.762 0.124 0.000 1.340 525 H HN 0.437 nan 8.280 nan 0.000 0.597 526 G N 0.390 109.181 108.800 -0.015 0.000 2.132 526 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.228 526 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.228 526 G C -0.631 174.020 174.900 -0.414 0.000 1.000 526 G CA -0.255 44.718 45.100 -0.213 0.000 0.693 526 G HN 0.347 nan 8.290 nan 0.000 0.515 527 Y N -0.880 119.448 120.300 0.047 0.000 2.499 527 Y HA 0.607 5.159 4.550 0.004 0.000 0.347 527 Y C 1.125 177.040 175.900 0.026 0.000 0.987 527 Y CA -1.110 57.010 58.100 0.033 0.000 1.044 527 Y CB 1.300 39.779 38.460 0.032 0.000 1.245 527 Y HN 0.273 nan 8.280 nan 0.000 0.461 528 c N 1.764 120.478 118.600 0.190 0.000 2.652 528 c HA 0.759 5.324 4.570 -0.009 0.000 0.412 528 c C 0.957 175.107 174.090 0.101 0.000 1.294 528 c CA 0.159 56.554 56.329 0.110 0.000 2.127 528 c CB -0.484 42.074 42.510 0.080 0.000 2.691 528 c HN 0.994 nan 8.230 nan 0.000 0.615 529 G N 0.000 108.841 108.800 0.068 0.000 0.000 529 G HA2 0.000 3.954 3.960 -0.009 0.000 0.000 529 G HA3 0.000 3.954 3.960 -0.009 0.000 0.000 529 G CA 0.000 45.130 45.100 0.050 0.000 0.000 529 G HN 0.000 nan 8.290 nan 0.000 0.000