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_K 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 0.002 0.000 0.687 499 S N 2.052 117.753 115.700 0.002 0.000 2.560 499 S HA 0.182 4.652 4.470 0.000 0.000 0.283 499 S C -1.951 172.651 174.600 0.003 0.000 1.141 499 S CA -0.785 57.416 58.200 0.002 0.000 0.902 499 S CB 1.287 64.488 63.200 0.002 0.000 1.104 499 S HN 0.562 nan 8.310 nan 0.000 0.454 500 E N 3.002 123.203 120.200 0.003 0.000 2.104 500 E HA 0.497 4.847 4.350 0.000 0.000 0.278 500 E C -0.235 176.367 176.600 0.003 0.000 1.127 500 E CA -0.306 56.096 56.400 0.003 0.000 0.897 500 E CB 0.396 30.097 29.700 0.003 0.000 1.043 500 E HN 0.411 nan 8.360 nan 0.000 0.410 501 I N 2.849 123.421 120.570 0.004 0.000 2.707 501 I HA 0.439 4.609 4.170 0.000 0.000 0.309 501 I C -1.093 175.026 176.117 0.004 0.000 1.001 501 I CA -1.244 60.059 61.300 0.004 0.000 1.129 501 I CB 1.149 39.151 38.000 0.004 0.000 1.308 501 I HN 0.596 nan 8.210 nan 0.000 0.466 502 I N 5.010 125.583 120.570 0.004 0.000 2.377 502 I HA 0.355 4.525 4.170 0.000 0.000 0.293 502 I C -0.338 175.782 176.117 0.005 0.000 0.987 502 I CA -0.292 61.010 61.300 0.005 0.000 1.185 502 I CB 1.580 39.582 38.000 0.004 0.000 1.341 502 I HN 0.569 nan 8.210 nan 0.000 0.455 503 S N 3.263 118.967 115.700 0.006 0.000 2.482 503 S HA 0.398 4.868 4.470 0.000 0.000 0.303 503 S C 0.326 174.930 174.600 0.007 0.000 1.091 503 S CA -0.437 57.767 58.200 0.007 0.000 1.057 503 S CB 1.436 64.641 63.200 0.009 0.000 1.031 503 S HN 0.638 nan 8.310 nan 0.000 0.485 504 T N 3.359 117.917 114.554 0.007 0.000 3.105 504 T HA 0.348 4.698 4.350 0.000 0.000 0.253 504 T C 0.596 175.301 174.700 0.007 0.000 1.047 504 T CA 0.136 62.240 62.100 0.006 0.000 0.944 504 T CB -0.128 68.743 68.868 0.004 0.000 1.016 504 T HN 0.803 nan 8.240 nan 0.000 0.544 505 A N 3.657 126.483 122.820 0.010 0.000 2.524 505 A HA 0.452 4.772 4.320 0.000 0.000 0.250 505 A C -1.796 175.797 177.584 0.014 0.000 1.078 505 A CA -0.976 51.069 52.037 0.012 0.000 0.761 505 A CB -0.214 18.795 19.000 0.015 0.000 1.012 505 A HN 0.196 nan 8.150 nan 0.000 0.500 506 P HA 0.262 nan 4.420 nan 0.000 0.274 506 P C 0.061 177.376 177.300 0.025 0.000 1.231 506 P CA -0.437 62.671 63.100 0.013 0.000 0.790 506 P CB 0.805 32.508 31.700 0.005 0.000 0.951 507 S N 0.486 116.205 115.700 0.031 0.000 2.549 507 S HA 0.083 4.553 4.470 0.000 0.000 0.283 507 S C 1.334 175.975 174.600 0.069 0.000 1.320 507 S CA 0.105 58.342 58.200 0.061 0.000 1.058 507 S CB -0.103 63.141 63.200 0.073 0.000 0.882 507 S HN 0.462 nan 8.310 nan 0.000 0.498 508 S N 4.719 120.482 115.700 0.105 0.000 2.481 508 S HA -0.011 4.459 4.470 0.000 0.000 0.231 508 S C 0.538 175.263 174.600 0.209 0.000 0.996 508 S CA -0.352 57.921 58.200 0.121 0.000 0.942 508 S CB -0.266 63.003 63.200 0.116 0.000 0.768 508 S HN 0.830 nan 8.310 nan 0.000 0.520 509 W N 2.450 123.750 121.300 -0.000 0.000 2.342 509 W HA 0.543 5.203 4.660 -0.000 0.000 0.310 509 W C -1.802 174.717 176.519 -0.000 0.000 1.128 509 W CA -0.839 56.506 57.345 -0.000 0.000 1.322 509 W CB 1.035 30.495 29.460 -0.000 0.000 1.251 509 W HN -0.113 nan 8.180 nan 0.000 0.439 510 V N 7.384 126.766 119.914 -0.888 0.000 2.483 510 V HA 0.141 4.261 4.120 0.000 0.000 0.297 510 V C 0.088 175.402 176.094 -1.299 0.000 1.027 510 V CA -0.927 60.843 62.300 -0.884 0.000 0.855 510 V CB 1.493 33.082 31.823 -0.389 0.000 0.995 510 V HN 0.264 nan 8.190 nan 0.000 0.424 511 V N 7.288 126.583 119.914 -1.032 0.000 2.529 511 V HA 0.151 4.271 4.120 0.000 0.000 0.292 511 V C -1.446 174.433 176.094 -0.359 0.000 1.028 511 V CA -0.793 61.115 62.300 -0.654 0.000 1.074 511 V CB 0.549 32.221 31.823 -0.251 0.000 0.958 511 V HN 0.814 nan 8.190 nan 0.000 0.481 512 P HA 0.189 nan 4.420 nan 0.000 0.271 512 P C 0.788 178.043 177.300 -0.074 0.000 1.238 512 P CA 0.050 63.083 63.100 -0.111 0.000 0.794 512 P CB 0.506 32.191 31.700 -0.025 0.000 0.959 513 G N -0.819 107.950 108.800 -0.051 0.000 3.377 513 G HA2 0.169 4.129 3.960 0.000 0.000 0.257 513 G HA3 0.169 4.129 3.960 0.000 0.000 0.257 513 G C -1.160 173.730 174.900 -0.016 0.000 1.038 513 G CA -0.179 44.901 45.100 -0.034 0.000 0.809 513 G HN 0.521 nan 8.290 nan 0.000 0.526 514 P HA 0.000 nan 4.420 nan 0.000 0.000 514 P CA 0.000 63.099 63.100 -0.002 0.000 0.000 514 P CB 0.000 31.703 31.700 0.005 0.000 0.000