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_P DATA FIRST_RESID 498 DATA SEQUENCE RSEIISTAPS SWVVPGP 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 498 R HA 0.000 nan 4.340 nan 0.000 0.208 498 R C 0.000 176.301 176.300 0.002 0.000 0.893 498 R CA 0.000 56.101 56.100 0.002 0.000 0.921 498 R CB 0.000 30.301 30.300 0.001 0.000 0.687 499 S N 2.686 118.387 115.700 0.002 0.000 2.448 499 S HA 0.176 4.646 4.470 0.000 0.000 0.320 499 S C -0.711 173.890 174.600 0.002 0.000 1.071 499 S CA -0.427 57.774 58.200 0.002 0.000 1.113 499 S CB 0.713 63.914 63.200 0.002 0.000 0.972 499 S HN 0.198 nan 8.310 nan 0.000 0.465 500 E N 3.678 123.880 120.200 0.002 0.000 2.366 500 E HA 0.318 4.668 4.350 0.000 0.000 0.266 500 E C -0.517 176.085 176.600 0.003 0.000 1.015 500 E CA -0.238 56.164 56.400 0.003 0.000 0.906 500 E CB 0.520 30.221 29.700 0.003 0.000 0.979 500 E HN 0.339 nan 8.360 nan 0.000 0.443 501 I N 3.468 124.041 120.570 0.004 0.000 2.828 501 I HA 0.381 4.551 4.170 0.000 0.000 0.302 501 I C -0.960 175.160 176.117 0.004 0.000 1.101 501 I CA -1.156 60.146 61.300 0.004 0.000 1.031 501 I CB 1.940 39.942 38.000 0.004 0.000 1.231 501 I HN 0.651 nan 8.210 nan 0.000 0.427 502 I N 3.765 124.337 120.570 0.004 0.000 2.664 502 I HA 0.543 4.713 4.170 0.000 0.000 0.308 502 I C -0.302 175.818 176.117 0.006 0.000 0.984 502 I CA -0.195 61.107 61.300 0.005 0.000 1.213 502 I CB 1.751 39.753 38.000 0.004 0.000 1.379 502 I HN 0.519 nan 8.210 nan 0.000 0.501 503 S N 1.680 117.384 115.700 0.006 0.000 2.614 503 S HA 0.327 4.797 4.470 0.000 0.000 0.275 503 S C -0.019 174.585 174.600 0.008 0.000 1.161 503 S CA -0.620 57.585 58.200 0.007 0.000 0.969 503 S CB 1.302 64.507 63.200 0.009 0.000 1.059 503 S HN 0.634 nan 8.310 nan 0.000 0.482 504 T N 2.856 117.414 114.554 0.007 0.000 3.188 504 T HA 0.336 4.686 4.350 0.000 0.000 0.250 504 T C 0.815 175.520 174.700 0.008 0.000 1.077 504 T CA 0.302 62.406 62.100 0.006 0.000 0.967 504 T CB -0.257 68.614 68.868 0.004 0.000 1.006 504 T HN 0.906 nan 8.240 nan 0.000 0.552 505 A N 3.809 126.635 122.820 0.010 0.000 2.545 505 A HA 0.415 4.735 4.320 0.000 0.000 0.253 505 A C -1.515 176.078 177.584 0.014 0.000 1.074 505 A CA -1.127 50.917 52.037 0.013 0.000 0.760 505 A CB -0.279 18.731 19.000 0.016 0.000 1.005 505 A HN 0.215 nan 8.150 nan 0.000 0.506 506 P HA 0.154 nan 4.420 nan 0.000 0.271 506 P C 0.197 177.511 177.300 0.023 0.000 1.233 506 P CA -0.293 62.814 63.100 0.011 0.000 0.789 506 P CB 0.478 32.181 31.700 0.004 0.000 0.951 507 S N -0.074 115.642 115.700 0.027 0.000 2.565 507 S HA 0.149 4.619 4.470 0.000 0.000 0.276 507 S C 1.456 176.090 174.600 0.058 0.000 1.326 507 S CA 0.122 58.355 58.200 0.055 0.000 1.045 507 S CB 0.142 63.384 63.200 0.071 0.000 0.918 507 S HN 0.505 nan 8.310 nan 0.000 0.505 508 S N 5.052 120.808 115.700 0.094 0.000 2.406 508 S HA -0.033 4.437 4.470 0.000 0.000 0.228 508 S C 0.719 175.415 174.600 0.159 0.000 1.020 508 S CA -0.290 57.972 58.200 0.103 0.000 0.965 508 S CB -0.425 62.838 63.200 0.105 0.000 0.798 508 S HN 0.848 nan 8.310 nan 0.000 0.488 509 W N 2.394 123.694 121.300 -0.000 0.000 2.356 509 W HA 0.521 5.181 4.660 -0.000 0.000 0.311 509 W C -1.803 174.716 176.519 -0.000 0.000 1.328 509 W CA -0.704 56.641 57.345 -0.000 0.000 1.251 509 W CB 0.915 30.375 29.460 -0.000 0.000 1.280 509 W HN -0.044 nan 8.180 nan 0.000 0.524 510 V N 7.905 127.224 119.914 -0.991 0.000 2.482 510 V HA 0.047 4.167 4.120 0.000 0.000 0.295 510 V C 0.213 175.559 176.094 -1.248 0.000 1.026 510 V CA -0.916 60.836 62.300 -0.913 0.000 0.856 510 V CB 1.396 32.972 31.823 -0.412 0.000 1.001 510 V HN 0.361 nan 8.190 nan 0.000 0.424 511 V N 8.388 127.655 119.914 -1.078 0.000 2.726 511 V HA 0.019 4.139 4.120 0.000 0.000 0.304 511 V C -1.441 174.419 176.094 -0.390 0.000 1.115 511 V CA -0.363 61.547 62.300 -0.651 0.000 1.264 511 V CB 0.387 32.073 31.823 -0.229 0.000 0.867 511 V HN 0.779 nan 8.190 nan 0.000 0.498 512 P HA 0.181 nan 4.420 nan 0.000 0.271 512 P C 0.247 177.503 177.300 -0.073 0.000 1.220 512 P CA -0.042 62.992 63.100 -0.110 0.000 0.768 512 P CB 0.984 32.681 31.700 -0.004 0.000 0.848 513 G N 3.528 112.285 108.800 -0.072 0.000 4.420 513 G HA2 0.351 4.311 3.960 0.000 0.000 0.299 513 G HA3 0.351 4.311 3.960 0.000 0.000 0.299 513 G C -1.532 173.351 174.900 -0.028 0.000 1.343 513 G CA -0.552 44.520 45.100 -0.047 0.000 1.272 513 G HN 0.419 nan 8.290 nan 0.000 0.610 514 P HA 0.000 nan 4.420 nan 0.000 0.000 514 P CA 0.000 63.096 63.100 -0.008 0.000 0.000 514 P CB 0.000 31.701 31.700 0.002 0.000 0.000