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_I 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 1.769 117.470 115.700 0.002 0.000 2.627 499 S HA 0.517 4.987 4.470 -0.000 0.000 0.283 499 S C -1.804 172.798 174.600 0.002 0.000 1.127 499 S CA -0.744 57.457 58.200 0.002 0.000 0.863 499 S CB 1.598 64.799 63.200 0.002 0.000 1.121 499 S HN 0.579 nan 8.310 nan 0.000 0.479 500 E N 1.750 121.952 120.200 0.003 0.000 2.155 500 E HA 0.671 5.021 4.350 -0.000 0.000 0.264 500 E C -0.923 175.679 176.600 0.003 0.000 0.886 500 E CA -0.602 55.799 56.400 0.003 0.000 0.752 500 E CB 1.439 31.141 29.700 0.003 0.000 1.133 500 E HN 0.349 nan 8.360 nan 0.000 0.414 501 I N 2.824 123.396 120.570 0.004 0.000 2.740 501 I HA 0.471 4.640 4.170 -0.000 0.000 0.303 501 I C -1.358 174.762 176.117 0.004 0.000 1.044 501 I CA -1.417 59.885 61.300 0.004 0.000 1.064 501 I CB 1.522 39.524 38.000 0.004 0.000 1.249 501 I HN 0.652 nan 8.210 nan 0.000 0.433 502 I N 4.327 124.900 120.570 0.004 0.000 2.428 502 I HA 0.472 4.641 4.170 -0.000 0.000 0.296 502 I C -0.101 176.019 176.117 0.006 0.000 0.985 502 I CA 0.308 61.611 61.300 0.005 0.000 1.260 502 I CB 1.575 39.578 38.000 0.004 0.000 1.389 502 I HN 0.537 nan 8.210 nan 0.000 0.484 503 S N 2.726 118.430 115.700 0.007 0.000 2.521 503 S HA 0.515 4.984 4.470 -0.000 0.000 0.295 503 S C 0.177 174.781 174.600 0.008 0.000 1.098 503 S CA -0.428 57.777 58.200 0.008 0.000 0.999 503 S CB 1.332 64.537 63.200 0.009 0.000 1.034 503 S HN 0.652 nan 8.310 nan 0.000 0.483 504 T N 2.901 117.459 114.554 0.007 0.000 3.044 504 T HA 0.374 4.724 4.350 -0.000 0.000 0.260 504 T C 0.641 175.345 174.700 0.008 0.000 1.019 504 T CA 0.248 62.352 62.100 0.007 0.000 0.921 504 T CB 0.002 68.873 68.868 0.005 0.000 1.053 504 T HN 0.885 nan 8.240 nan 0.000 0.533 505 A N 4.262 127.088 122.820 0.010 0.000 2.573 505 A HA 0.351 4.671 4.320 -0.000 0.000 0.250 505 A C -1.459 176.134 177.584 0.014 0.000 1.049 505 A CA -0.782 51.263 52.037 0.013 0.000 0.767 505 A CB -0.262 18.747 19.000 0.015 0.000 0.965 505 A HN 0.235 nan 8.150 nan 0.000 0.514 506 P HA 0.175 nan 4.420 nan 0.000 0.272 506 P C 0.059 177.373 177.300 0.023 0.000 1.230 506 P CA -0.322 62.785 63.100 0.012 0.000 0.788 506 P CB 0.802 32.505 31.700 0.006 0.000 0.949 507 S N 0.214 115.931 115.700 0.027 0.000 2.564 507 S HA 0.100 4.570 4.470 -0.000 0.000 0.278 507 S C 1.504 176.139 174.600 0.059 0.000 1.333 507 S CA 0.036 58.267 58.200 0.052 0.000 1.048 507 S CB 0.006 63.243 63.200 0.061 0.000 0.900 507 S HN 0.474 nan 8.310 nan 0.000 0.505 508 S N 4.793 120.548 115.700 0.092 0.000 2.402 508 S HA -0.036 4.433 4.470 -0.000 0.000 0.229 508 S C 0.706 175.414 174.600 0.180 0.000 1.021 508 S CA -0.078 58.188 58.200 0.111 0.000 0.974 508 S CB -0.390 62.876 63.200 0.110 0.000 0.800 508 S HN 0.841 nan 8.310 nan 0.000 0.484 509 W N 2.142 123.442 121.300 -0.000 0.000 2.316 509 W HA 0.554 5.214 4.660 -0.000 0.000 0.311 509 W C -1.767 174.752 176.519 -0.000 0.000 1.217 509 W CA -0.756 56.589 57.345 -0.000 0.000 1.199 509 W CB 1.130 30.590 29.460 -0.000 0.000 1.202 509 W HN -0.077 nan 8.180 nan 0.000 0.528 510 V N 6.868 126.247 119.914 -0.892 0.000 2.686 510 V HA 0.140 4.260 4.120 -0.000 0.000 0.306 510 V C -0.111 175.150 176.094 -1.389 0.000 1.065 510 V CA -0.959 60.827 62.300 -0.857 0.000 0.894 510 V CB 1.684 33.268 31.823 -0.399 0.000 1.004 510 V HN 0.332 nan 8.190 nan 0.000 0.424 511 V N 7.030 126.339 119.914 -1.008 0.000 2.521 511 V HA 0.170 4.290 4.120 -0.000 0.000 0.286 511 V C -1.628 174.226 176.094 -0.400 0.000 1.034 511 V CA -0.989 60.906 62.300 -0.675 0.000 1.045 511 V CB 0.884 32.550 31.823 -0.262 0.000 0.974 511 V HN 0.806 nan 8.190 nan 0.000 0.480 512 P HA 0.035 nan 4.420 nan 0.000 0.264 512 P C 0.642 177.883 177.300 -0.098 0.000 1.179 512 P CA 0.274 63.298 63.100 -0.127 0.000 0.763 512 P CB 0.493 32.174 31.700 -0.030 0.000 0.806 513 G N 1.836 110.590 108.800 -0.078 0.000 3.605 513 G HA2 0.204 4.164 3.960 -0.000 0.000 0.277 513 G HA3 0.204 4.164 3.960 -0.000 0.000 0.277 513 G C -1.081 173.800 174.900 -0.032 0.000 1.093 513 G CA -0.270 44.797 45.100 -0.055 0.000 0.821 513 G HN 0.501 nan 8.290 nan 0.000 0.532 514 P HA 0.000 nan 4.420 nan 0.000 0.000 514 P CA 0.000 63.092 63.100 -0.014 0.000 0.000 514 P CB 0.000 31.696 31.700 -0.007 0.000 0.000