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_M 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 0.001 0.000 0.921 498 R CB 0.000 30.301 30.300 0.001 0.000 0.687 499 S N 1.705 117.407 115.700 0.002 0.000 2.921 499 S HA 0.613 5.083 4.470 0.000 0.000 0.315 499 S C -1.554 173.047 174.600 0.002 0.000 1.087 499 S CA -0.599 57.602 58.200 0.002 0.000 0.877 499 S CB 1.321 64.522 63.200 0.002 0.000 1.340 499 S HN 0.584 nan 8.310 nan 0.000 0.622 500 E N 1.092 121.293 120.200 0.003 0.000 2.255 500 E HA 0.491 4.842 4.350 0.000 0.000 0.256 500 E C -1.138 175.464 176.600 0.003 0.000 0.887 500 E CA -0.332 56.070 56.400 0.003 0.000 0.782 500 E CB 1.710 31.412 29.700 0.003 0.000 1.214 500 E HN 0.429 nan 8.360 nan 0.000 0.417 501 I N 2.542 123.114 120.570 0.003 0.000 2.677 501 I HA 0.434 4.605 4.170 0.000 0.000 0.305 501 I C -0.950 175.170 176.117 0.004 0.000 0.988 501 I CA -0.615 60.687 61.300 0.004 0.000 1.260 501 I CB 0.663 38.665 38.000 0.004 0.000 1.410 501 I HN 0.578 nan 8.210 nan 0.000 0.523 502 I N 4.425 124.998 120.570 0.004 0.000 2.562 502 I HA 0.411 4.581 4.170 0.000 0.000 0.301 502 I C -0.497 175.623 176.117 0.006 0.000 1.003 502 I CA -0.556 60.747 61.300 0.005 0.000 1.127 502 I CB 1.882 39.885 38.000 0.004 0.000 1.304 502 I HN 0.600 nan 8.210 nan 0.000 0.446 503 S N 2.249 117.953 115.700 0.007 0.000 2.547 503 S HA 0.382 4.852 4.470 0.000 0.000 0.281 503 S C 0.030 174.635 174.600 0.008 0.000 1.118 503 S CA -0.426 57.778 58.200 0.007 0.000 0.947 503 S CB 1.717 64.922 63.200 0.009 0.000 1.053 503 S HN 0.628 nan 8.310 nan 0.000 0.482 504 T N 2.983 117.542 114.554 0.007 0.000 3.122 504 T HA 0.347 4.697 4.350 0.000 0.000 0.250 504 T C 0.706 175.411 174.700 0.009 0.000 1.067 504 T CA 0.310 62.414 62.100 0.007 0.000 0.966 504 T CB -0.199 68.672 68.868 0.005 0.000 1.002 504 T HN 0.860 nan 8.240 nan 0.000 0.542 505 A N 4.037 126.864 122.820 0.011 0.000 2.545 505 A HA 0.404 4.724 4.320 0.000 0.000 0.253 505 A C -1.563 176.031 177.584 0.016 0.000 1.074 505 A CA -0.994 51.051 52.037 0.014 0.000 0.760 505 A CB -0.171 18.839 19.000 0.016 0.000 1.005 505 A HN 0.210 nan 8.150 nan 0.000 0.506 506 P HA 0.177 nan 4.420 nan 0.000 0.274 506 P C 0.139 177.455 177.300 0.028 0.000 1.237 506 P CA -0.349 62.761 63.100 0.015 0.000 0.793 506 P CB 0.758 32.462 31.700 0.008 0.000 0.977 507 S N 0.317 116.037 115.700 0.034 0.000 2.560 507 S HA 0.047 4.517 4.470 0.000 0.000 0.284 507 S C 1.565 176.209 174.600 0.074 0.000 1.327 507 S CA 0.172 58.410 58.200 0.064 0.000 1.055 507 S CB -0.037 63.210 63.200 0.078 0.000 0.868 507 S HN 0.548 nan 8.310 nan 0.000 0.506 508 S N 5.237 121.003 115.700 0.110 0.000 2.428 508 S HA -0.023 4.447 4.470 0.000 0.000 0.230 508 S C 0.652 175.372 174.600 0.201 0.000 1.014 508 S CA -0.316 57.958 58.200 0.123 0.000 0.957 508 S CB -0.321 62.947 63.200 0.113 0.000 0.784 508 S HN 0.823 nan 8.310 nan 0.000 0.499 509 W N 1.760 123.060 121.300 -0.000 0.000 2.315 509 W HA 0.550 5.210 4.660 -0.000 0.000 0.316 509 W C -1.778 174.741 176.519 -0.000 0.000 1.211 509 W CA -0.849 56.496 57.345 -0.000 0.000 1.201 509 W CB 1.254 30.713 29.460 -0.000 0.000 1.184 509 W HN -0.061 nan 8.180 nan 0.000 0.544 510 V N 7.105 126.463 119.914 -0.926 0.000 2.612 510 V HA 0.063 4.184 4.120 0.000 0.000 0.301 510 V C -0.068 175.229 176.094 -1.328 0.000 1.059 510 V CA -0.893 60.892 62.300 -0.858 0.000 0.886 510 V CB 1.601 33.188 31.823 -0.394 0.000 1.007 510 V HN 0.353 nan 8.190 nan 0.000 0.426 511 V N 7.856 127.138 119.914 -1.054 0.000 2.557 511 V HA 0.093 4.213 4.120 0.000 0.000 0.301 511 V C -1.656 174.189 176.094 -0.414 0.000 1.026 511 V CA -0.767 61.105 62.300 -0.713 0.000 1.137 511 V CB 0.598 32.257 31.823 -0.275 0.000 0.917 511 V HN 0.788 nan 8.190 nan 0.000 0.484 512 P HA -0.008 nan 4.420 nan 0.000 0.263 512 P C 0.904 178.156 177.300 -0.081 0.000 1.168 512 P CA 0.638 63.671 63.100 -0.110 0.000 0.759 512 P CB 0.488 32.192 31.700 0.007 0.000 0.782 513 G N 2.702 111.461 108.800 -0.067 0.000 2.744 513 G HA2 0.054 4.014 3.960 0.000 0.000 0.211 513 G HA3 0.054 4.014 3.960 0.000 0.000 0.211 513 G C -0.924 173.963 174.900 -0.023 0.000 1.146 513 G CA -0.075 44.998 45.100 -0.046 0.000 0.787 513 G HN 0.523 nan 8.290 nan 0.000 0.534 514 P HA 0.000 nan 4.420 nan 0.000 0.000 514 P CA 0.000 63.097 63.100 -0.004 0.000 0.000 514 P CB 0.000 31.703 31.700 0.005 0.000 0.000