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 2ivz_1_F DATA FIRST_RESID 32 DATA SEQUENCE GASDGSGWSS ENNPWG 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 32 G C 0.000 174.922 174.900 0.037 0.000 0.946 32 G CA 0.000 45.124 45.100 0.040 0.000 0.502 33 A N -0.270 122.586 122.820 0.060 0.000 2.545 33 A HA 0.587 4.907 4.320 0.000 0.000 0.253 33 A C 0.571 178.176 177.584 0.035 0.000 1.074 33 A CA 1.397 53.468 52.037 0.056 0.000 0.760 33 A CB -0.144 18.915 19.000 0.099 0.000 1.005 33 A HN 2.071 nan 8.150 nan 0.000 0.506 34 S N 0.905 116.605 115.700 -0.000 0.000 2.535 34 S HA 0.415 4.885 4.470 0.000 0.000 0.272 34 S C 0.043 174.605 174.600 -0.062 0.000 1.149 34 S CA -0.030 58.147 58.200 -0.039 0.000 0.888 34 S CB 1.245 64.419 63.200 -0.042 0.000 1.110 34 S HN 0.831 nan 8.310 nan 0.000 0.463 35 D N 2.374 122.711 120.400 -0.105 0.000 2.349 35 D HA 0.164 4.804 4.640 0.000 0.000 0.224 35 D C 1.424 177.637 176.300 -0.145 0.000 1.029 35 D CA 0.948 54.872 54.000 -0.126 0.000 0.879 35 D CB -0.621 40.080 40.800 -0.166 0.000 0.906 35 D HN 1.326 nan 8.370 nan 0.000 0.528 36 G N 0.499 109.216 108.800 -0.139 0.000 2.166 36 G HA2 -0.393 3.567 3.960 0.000 0.000 0.260 36 G HA3 -0.393 3.567 3.960 0.000 0.000 0.260 36 G C 1.184 175.976 174.900 -0.181 0.000 0.986 36 G CA 1.196 46.220 45.100 -0.126 0.000 0.683 36 G HN 0.654 nan 8.290 nan 0.000 0.527 37 S N -1.028 114.472 115.700 -0.334 0.000 2.406 37 S HA 0.305 4.775 4.470 0.000 0.000 0.228 37 S C 2.521 176.850 174.600 -0.452 0.000 1.020 37 S CA 1.587 59.459 58.200 -0.547 0.000 0.965 37 S CB -0.203 62.275 63.200 -1.203 0.000 0.798 37 S HN 2.380 nan 8.310 nan 0.000 0.488 38 G N 0.856 109.470 108.800 -0.311 0.000 2.176 38 G HA2 -0.237 3.723 3.960 0.000 0.000 0.253 38 G HA3 -0.237 3.723 3.960 0.000 0.000 0.253 38 G C 0.402 175.318 174.900 0.027 0.000 0.979 38 G CA 0.497 45.547 45.100 -0.083 0.000 0.641 38 G HN 0.949 nan 8.290 nan 0.000 0.530 39 W N -0.633 120.655 121.300 -0.020 0.000 1.868 39 W HA 0.420 5.080 4.660 0.000 0.000 0.203 39 W C 0.816 177.316 176.519 -0.031 0.000 0.857 39 W CA 0.646 57.977 57.345 -0.024 0.000 0.992 39 W CB -0.746 28.702 29.460 -0.019 0.000 0.847 39 W HN 0.824 nan 8.180 nan 0.000 0.579 40 S N 1.804 117.306 115.700 -0.329 0.000 2.634 40 S HA 0.203 4.673 4.470 0.000 0.000 0.261 40 S C 1.473 176.022 174.600 -0.086 0.000 1.271 40 S CA 0.590 58.694 58.200 -0.160 0.000 0.985 40 S CB 1.685 64.535 63.200 -0.584 0.000 0.968 40 S HN 0.198 nan 8.310 nan 0.000 0.568 41 S N -0.097 115.579 115.700 -0.040 0.000 2.440 41 S HA -0.105 4.365 4.470 0.000 0.000 0.238 41 S C 0.977 175.498 174.600 -0.132 0.000 1.010 41 S CA 1.136 59.291 58.200 -0.075 0.000 0.972 41 S CB -0.721 62.451 63.200 -0.047 0.000 0.774 41 S HN 0.831 nan 8.310 nan 0.000 0.501 42 E N 0.517 120.633 120.200 -0.141 0.000 2.476 42 E HA 0.186 4.536 4.350 0.000 0.000 0.196 42 E C 1.195 177.702 176.600 -0.155 0.000 1.029 42 E CA -0.204 56.114 56.400 -0.136 0.000 0.896 42 E CB -0.010 29.625 29.700 -0.107 0.000 1.012 42 E HN 0.538 nan 8.360 nan 0.000 0.475 43 N N 1.828 120.418 118.700 -0.184 0.000 2.062 43 N HA -0.141 4.599 4.740 0.000 0.000 0.191 43 N C 0.537 175.978 175.510 -0.115 0.000 1.042 43 N CA 1.241 54.185 53.050 -0.177 0.000 0.845 43 N CB 0.208 38.580 38.487 -0.192 0.000 1.024 43 N HN -0.037 nan 8.380 nan 0.000 0.424 44 N N -1.076 117.556 118.700 -0.112 0.000 2.666 44 N HA 0.257 4.997 4.740 0.000 0.000 0.253 44 N C -2.403 173.026 175.510 -0.135 0.000 1.621 44 N CA -1.063 51.938 53.050 -0.081 0.000 0.785 44 N CB 0.847 39.305 38.487 -0.049 0.000 1.332 44 N HN 0.095 nan 8.380 nan 0.000 0.514 45 P HA -0.007 nan 4.420 nan 0.000 0.219 45 P C 0.386 177.335 177.300 -0.585 0.000 1.150 45 P CA 1.106 63.887 63.100 -0.533 0.000 0.814 45 P CB 0.113 31.325 31.700 -0.813 0.000 0.787 46 W N -0.217 121.076 121.300 -0.012 0.000 3.008 46 W HA 0.414 5.074 4.660 -0.000 0.000 0.355 46 W C 1.210 177.724 176.519 -0.008 0.000 1.095 46 W CA -0.286 57.053 57.345 -0.009 0.000 1.738 46 W CB 0.247 29.701 29.460 -0.010 0.000 1.091 46 W HN -0.102 nan 8.180 nan 0.000 0.574 47 G N 0.000 108.890 108.800 0.149 0.000 5.446 47 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 47 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 47 G CA 0.000 45.155 45.100 0.091 0.000 0.502 47 G HN 0.000 nan 8.290 nan 0.000 0.925