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 2emt_1_D DATA FIRST_RESID 402 DATA SEQUENCE RLSRKTHMYP VRNYSPT 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 402 R HA 0.000 nan 4.340 nan 0.000 0.208 402 R C 0.000 176.312 176.300 0.020 0.000 0.893 402 R CA 0.000 56.111 56.100 0.018 0.000 0.921 402 R CB 0.000 30.314 30.300 0.023 0.000 0.687 403 L N 0.679 121.911 121.223 0.016 0.000 1.961 403 L HA -0.077 4.262 4.340 -0.000 0.000 0.210 403 L C 0.913 177.794 176.870 0.019 0.000 1.072 403 L CA 1.384 56.233 54.840 0.015 0.000 0.749 403 L CB -0.430 41.636 42.059 0.011 0.000 0.889 403 L HN 0.552 nan 8.230 nan 0.000 0.432 404 S N 0.224 115.936 115.700 0.020 0.000 2.516 404 S HA -0.051 4.419 4.470 -0.000 0.000 0.285 404 S C 0.327 174.949 174.600 0.036 0.000 1.312 404 S CA 0.225 58.439 58.200 0.024 0.000 1.026 404 S CB 0.102 63.315 63.200 0.021 0.000 0.801 404 S HN 0.190 nan 8.310 nan 0.000 0.504 405 R N 1.958 122.481 120.500 0.039 0.000 2.388 405 R HA 0.351 4.691 4.340 -0.000 0.000 0.314 405 R C -0.081 176.261 176.300 0.069 0.000 0.959 405 R CA -0.536 55.599 56.100 0.057 0.000 0.851 405 R CB 1.323 31.648 30.300 0.041 0.000 1.168 405 R HN 0.591 nan 8.270 nan 0.000 0.472 406 K N 1.671 122.135 120.400 0.107 0.000 2.123 406 K HA 0.404 4.724 4.320 -0.000 0.000 0.248 406 K C -0.797 175.911 176.600 0.181 0.000 0.969 406 K CA -0.291 56.050 56.287 0.091 0.000 0.882 406 K CB 1.362 33.876 32.500 0.023 0.000 1.080 406 K HN 0.371 nan 8.250 nan 0.000 0.441 407 T N 3.537 118.161 114.554 0.117 0.000 2.749 407 T HA 0.237 4.587 4.350 -0.000 0.000 0.295 407 T C -0.292 174.506 174.700 0.163 0.000 0.936 407 T CA -0.333 61.860 62.100 0.154 0.000 1.060 407 T CB -0.009 68.908 68.868 0.080 0.000 0.904 407 T HN 0.412 nan 8.240 nan 0.000 0.500 408 H N 2.972 122.062 119.070 0.032 0.000 2.472 408 H HA 0.572 5.128 4.556 -0.000 0.000 0.335 408 H C -0.127 175.237 175.328 0.061 0.000 1.136 408 H CA -0.945 55.129 56.048 0.044 0.000 1.264 408 H CB 1.584 31.370 29.762 0.040 0.000 1.486 408 H HN 0.288 nan 8.280 nan 0.000 0.517 409 M N 3.473 123.187 119.600 0.189 0.000 2.322 409 M HA 0.163 4.643 4.480 -0.000 0.000 0.285 409 M C -2.322 174.103 176.300 0.208 0.000 1.119 409 M CA -0.688 54.711 55.300 0.166 0.000 0.953 409 M CB 2.289 34.957 32.600 0.113 0.000 1.701 409 M HN 0.737 nan 8.290 nan 0.000 0.479 410 Y N 6.897 127.239 120.300 0.069 0.000 2.331 410 Y HA 0.729 5.279 4.550 0.000 0.000 0.334 410 Y C -2.195 173.731 175.900 0.042 0.000 0.960 410 Y CA -1.389 56.746 58.100 0.059 0.000 1.130 410 Y CB 1.489 39.976 38.460 0.045 0.000 1.164 410 Y HN 0.488 nan 8.280 nan 0.000 0.458 411 P HA 0.124 nan 4.420 nan 0.000 0.288 411 P C 0.260 177.095 177.300 -0.775 0.000 1.363 411 P CA -0.162 62.632 63.100 -0.511 0.000 0.837 411 P CB 1.728 33.219 31.700 -0.349 0.000 0.981 412 V N 3.137 122.774 119.914 -0.461 0.000 2.427 412 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 412 V C 1.604 177.555 176.094 -0.240 0.000 1.051 412 V CA 1.294 63.433 62.300 -0.268 0.000 1.048 412 V CB -0.792 31.003 31.823 -0.047 0.000 0.666 412 V HN 0.560 nan 8.190 nan 0.000 0.456 413 R N 2.400 122.743 120.500 -0.262 0.000 2.254 413 R HA 0.199 4.539 4.340 -0.000 0.000 0.318 413 R C 0.229 176.292 176.300 -0.396 0.000 1.031 413 R CA -0.202 55.748 56.100 -0.251 0.000 0.905 413 R CB 0.565 30.734 30.300 -0.220 0.000 1.050 413 R HN 0.774 nan 8.270 nan 0.000 0.456 414 N N 2.243 120.756 118.700 -0.311 0.000 2.364 414 N HA 0.002 4.742 4.740 -0.000 0.000 0.264 414 N C -0.522 174.734 175.510 -0.424 0.000 1.263 414 N CA -0.618 52.225 53.050 -0.345 0.000 0.959 414 N CB 0.406 38.822 38.487 -0.118 0.000 1.204 414 N HN 0.492 nan 8.380 nan 0.000 0.550 415 Y N -0.778 119.493 120.300 -0.049 0.000 2.801 415 Y HA 0.235 4.785 4.550 -0.000 0.000 0.340 415 Y C 0.093 175.978 175.900 -0.025 0.000 1.088 415 Y CA -0.662 57.417 58.100 -0.035 0.000 1.444 415 Y CB -0.560 37.880 38.460 -0.033 0.000 1.251 415 Y HN 0.490 nan 8.280 nan 0.000 0.522 416 S N 1.522 117.251 115.700 0.047 0.000 3.625 416 S HA -0.118 4.352 4.470 -0.000 0.000 0.426 416 S C -2.383 172.247 174.600 0.049 0.000 0.884 416 S CA -0.415 57.805 58.200 0.034 0.000 1.322 416 S CB -1.179 62.038 63.200 0.029 0.000 0.905 416 S HN 0.441 nan 8.310 nan 0.000 0.586 417 P HA 0.170 nan 4.420 nan 0.000 0.267 417 P C 0.503 177.820 177.300 0.028 0.000 1.209 417 P CA 0.091 63.218 63.100 0.044 0.000 0.763 417 P CB 0.806 32.532 31.700 0.044 0.000 0.816 418 T N 0.000 114.568 114.554 0.024 0.000 0.000 418 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 418 T CA 0.000 62.110 62.100 0.016 0.000 0.000 418 T CB 0.000 68.876 68.868 0.013 0.000 0.000 418 T HN 0.000 nan 8.240 nan 0.000 0.000