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 3bim_1_L DATA FIRST_RESID 499 DATA SEQUENCE SEIISTAPSS WVVPGP 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 499 S HA 0.000 nan 4.470 nan 0.000 0.327 499 S C 0.000 174.601 174.600 0.002 0.000 1.055 499 S CA 0.000 58.201 58.200 0.002 0.000 1.107 499 S CB 0.000 63.201 63.200 0.002 0.000 0.593 500 E N 1.812 122.014 120.200 0.002 0.000 1.986 500 E HA 0.456 4.806 4.350 0.000 0.000 0.264 500 E C -0.338 176.264 176.600 0.003 0.000 1.023 500 E CA -0.326 56.076 56.400 0.003 0.000 0.834 500 E CB 0.457 30.159 29.700 0.003 0.000 1.111 500 E HN 0.433 nan 8.360 nan 0.000 0.417 501 I N 2.312 122.884 120.570 0.003 0.000 2.779 501 I HA 0.165 4.335 4.170 0.000 0.000 0.285 501 I C -0.490 175.630 176.117 0.004 0.000 1.134 501 I CA -0.141 61.161 61.300 0.004 0.000 1.398 501 I CB 0.482 38.484 38.000 0.004 0.000 1.404 501 I HN 0.502 nan 8.210 nan 0.000 0.587 502 I N 5.548 126.121 120.570 0.005 0.000 2.437 502 I HA 0.306 4.476 4.170 0.000 0.000 0.298 502 I C -0.066 176.055 176.117 0.006 0.000 0.984 502 I CA -0.213 61.090 61.300 0.005 0.000 1.214 502 I CB 1.589 39.592 38.000 0.005 0.000 1.365 502 I HN 0.591 nan 8.210 nan 0.000 0.469 503 S N 2.759 118.463 115.700 0.007 0.000 2.566 503 S HA 0.493 4.963 4.470 0.000 0.000 0.298 503 S C 0.080 174.685 174.600 0.009 0.000 1.083 503 S CA -0.297 57.908 58.200 0.008 0.000 0.978 503 S CB 1.873 65.079 63.200 0.010 0.000 1.073 503 S HN 0.667 nan 8.310 nan 0.000 0.491 504 T N 1.903 116.462 114.554 0.009 0.000 3.016 504 T HA 0.424 4.774 4.350 0.000 0.000 0.271 504 T C 0.444 175.150 174.700 0.009 0.000 0.968 504 T CA 0.353 62.458 62.100 0.008 0.000 0.891 504 T CB -0.006 68.866 68.868 0.006 0.000 1.149 504 T HN 0.923 nan 8.240 nan 0.000 0.524 505 A N 3.448 126.275 122.820 0.011 0.000 2.598 505 A HA 0.386 4.706 4.320 0.000 0.000 0.239 505 A C -2.074 175.520 177.584 0.016 0.000 1.032 505 A CA -0.407 51.639 52.037 0.014 0.000 0.760 505 A CB -0.310 18.700 19.000 0.017 0.000 0.946 505 A HN 0.256 nan 8.150 nan 0.000 0.512 506 P HA 0.364 nan 4.420 nan 0.000 0.279 506 P C -0.006 177.311 177.300 0.028 0.000 1.252 506 P CA -0.610 62.500 63.100 0.016 0.000 0.811 506 P CB 0.972 32.676 31.700 0.007 0.000 1.035 507 S N 0.372 116.093 115.700 0.036 0.000 2.560 507 S HA 0.059 4.529 4.470 0.000 0.000 0.284 507 S C 1.290 175.930 174.600 0.067 0.000 1.327 507 S CA 0.259 58.498 58.200 0.066 0.000 1.055 507 S CB -0.165 63.090 63.200 0.091 0.000 0.868 507 S HN 0.506 nan 8.310 nan 0.000 0.506 508 S N 4.959 120.719 115.700 0.101 0.000 2.562 508 S HA 0.063 4.533 4.470 0.000 0.000 0.221 508 S C 0.324 175.031 174.600 0.179 0.000 0.975 508 S CA -0.612 57.651 58.200 0.106 0.000 0.918 508 S CB -0.155 63.105 63.200 0.100 0.000 0.772 508 S HN 0.785 nan 8.310 nan 0.000 0.531 509 W N 1.714 123.014 121.300 -0.000 0.000 2.391 509 W HA 0.599 5.259 4.660 -0.000 0.000 0.311 509 W C -1.996 174.523 176.519 -0.000 0.000 1.087 509 W CA -0.852 56.493 57.345 -0.000 0.000 1.209 509 W CB 1.666 31.126 29.460 -0.000 0.000 1.273 509 W HN -0.139 nan 8.180 nan 0.000 0.482 510 V N 7.196 126.429 119.914 -1.135 0.000 2.482 510 V HA 0.094 4.214 4.120 0.000 0.000 0.295 510 V C -0.008 175.281 176.094 -1.340 0.000 1.026 510 V CA -0.850 60.907 62.300 -0.905 0.000 0.856 510 V CB 1.647 33.200 31.823 -0.450 0.000 1.001 510 V HN 0.320 nan 8.190 nan 0.000 0.424 511 V N 8.032 127.387 119.914 -0.931 0.000 2.493 511 V HA 0.096 4.216 4.120 0.000 0.000 0.292 511 V C -1.693 174.182 176.094 -0.365 0.000 1.016 511 V CA -0.807 61.168 62.300 -0.541 0.000 1.097 511 V CB 0.568 32.303 31.823 -0.148 0.000 0.947 511 V HN 0.787 nan 8.190 nan 0.000 0.479 512 P HA 0.036 nan 4.420 nan 0.000 0.263 512 P C 0.994 178.239 177.300 -0.091 0.000 1.175 512 P CA 0.444 63.455 63.100 -0.148 0.000 0.761 512 P CB 0.581 32.252 31.700 -0.050 0.000 0.794 513 G N 2.749 111.501 108.800 -0.080 0.000 2.712 513 G HA2 0.018 3.978 3.960 0.000 0.000 0.212 513 G HA3 0.018 3.978 3.960 0.000 0.000 0.212 513 G C -0.978 173.904 174.900 -0.030 0.000 1.142 513 G CA -0.098 44.970 45.100 -0.053 0.000 0.789 513 G HN 0.517 nan 8.290 nan 0.000 0.535 514 P HA 0.000 nan 4.420 nan 0.000 0.216 514 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 514 P CB 0.000 31.699 31.700 -0.002 0.000 0.726