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_H 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 0.000 174.923 174.900 0.039 0.000 0.946 32 G CA 0.000 45.122 45.100 0.037 0.000 0.502 33 A N 0.575 123.431 122.820 0.060 0.000 2.550 33 A HA 0.531 4.851 4.320 -0.000 0.000 0.263 33 A C 0.445 178.057 177.584 0.046 0.000 1.065 33 A CA 1.702 53.776 52.037 0.062 0.000 0.786 33 A CB -0.410 18.654 19.000 0.105 0.000 0.985 33 A HN 1.604 nan 8.150 nan 0.000 0.518 34 S N 0.793 116.497 115.700 0.007 0.000 2.537 34 S HA 0.452 4.922 4.470 -0.000 0.000 0.270 34 S C 0.263 174.829 174.600 -0.055 0.000 1.142 34 S CA -0.047 58.135 58.200 -0.030 0.000 0.870 34 S CB 1.246 64.424 63.200 -0.037 0.000 1.112 34 S HN 0.812 nan 8.310 nan 0.000 0.466 35 D N 1.963 122.305 120.400 -0.097 0.000 2.355 35 D HA 0.168 4.808 4.640 -0.000 0.000 0.218 35 D C 1.348 177.565 176.300 -0.138 0.000 1.004 35 D CA 0.955 54.883 54.000 -0.119 0.000 0.880 35 D CB -0.576 40.129 40.800 -0.158 0.000 0.911 35 D HN 1.202 nan 8.370 nan 0.000 0.528 36 G N 0.335 109.054 108.800 -0.134 0.000 2.153 36 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.252 36 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.252 36 G C 1.134 175.928 174.900 -0.177 0.000 0.994 36 G CA 1.091 46.119 45.100 -0.121 0.000 0.698 36 G HN 0.669 nan 8.290 nan 0.000 0.521 37 S N -1.117 114.391 115.700 -0.321 0.000 2.414 37 S HA 0.345 4.815 4.470 -0.000 0.000 0.227 37 S C 2.475 176.803 174.600 -0.453 0.000 1.022 37 S CA 1.588 59.466 58.200 -0.536 0.000 0.958 37 S CB -0.060 62.464 63.200 -1.126 0.000 0.797 37 S HN 2.371 nan 8.310 nan 0.000 0.493 38 G N 0.900 109.521 108.800 -0.299 0.000 2.176 38 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 38 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 38 G C 0.424 175.342 174.900 0.030 0.000 0.979 38 G CA 0.490 45.541 45.100 -0.081 0.000 0.641 38 G HN 0.962 nan 8.290 nan 0.000 0.530 39 W N -0.666 120.624 121.300 -0.017 0.000 1.607 39 W HA 0.401 5.061 4.660 -0.000 0.000 0.182 39 W C 0.830 177.333 176.519 -0.028 0.000 0.797 39 W CA 0.623 57.955 57.345 -0.022 0.000 0.869 39 W CB -0.770 28.680 29.460 -0.017 0.000 0.804 39 W HN 0.835 nan 8.180 nan 0.000 0.549 40 S N 1.910 117.437 115.700 -0.289 0.000 2.617 40 S HA 0.163 4.633 4.470 -0.000 0.000 0.259 40 S C 1.465 176.026 174.600 -0.065 0.000 1.301 40 S CA 0.614 58.728 58.200 -0.142 0.000 0.984 40 S CB 1.644 64.531 63.200 -0.522 0.000 0.954 40 S HN 0.224 nan 8.310 nan 0.000 0.572 41 S N -0.159 115.524 115.700 -0.028 0.000 2.469 41 S HA -0.092 4.378 4.470 -0.000 0.000 0.238 41 S C 0.955 175.482 174.600 -0.123 0.000 0.998 41 S CA 1.064 59.224 58.200 -0.067 0.000 0.957 41 S CB -0.701 62.474 63.200 -0.042 0.000 0.764 41 S HN 0.830 nan 8.310 nan 0.000 0.514 42 E N 0.763 120.884 120.200 -0.132 0.000 2.476 42 E HA 0.192 4.542 4.350 -0.000 0.000 0.196 42 E C -0.327 176.189 176.600 -0.140 0.000 1.029 42 E CA -0.316 56.007 56.400 -0.127 0.000 0.896 42 E CB 0.015 29.654 29.700 -0.101 0.000 1.012 42 E HN 0.522 nan 8.360 nan 0.000 0.475 43 N N 1.454 120.055 118.700 -0.165 0.000 2.406 43 N HA 0.021 4.761 4.740 -0.000 0.000 0.251 43 N C -0.652 174.797 175.510 -0.102 0.000 1.069 43 N CA -0.076 52.885 53.050 -0.149 0.000 0.947 43 N CB 0.096 38.477 38.487 -0.177 0.000 1.111 43 N HN -0.115 nan 8.380 nan 0.000 0.497 44 N N 2.631 121.290 118.700 -0.068 0.000 2.700 44 N HA -0.170 4.570 4.740 -0.000 0.000 0.265 44 N C -1.782 173.676 175.510 -0.087 0.000 0.975 44 N CA 0.295 53.322 53.050 -0.038 0.000 0.800 44 N CB 0.133 38.610 38.487 -0.017 0.000 0.908 44 N HN 0.636 nan 8.380 nan 0.000 0.551 45 P HA -0.126 nan 4.420 nan 0.000 0.221 45 P C 0.620 177.651 177.300 -0.448 0.000 1.150 45 P CA 1.348 64.201 63.100 -0.410 0.000 0.800 45 P CB -0.029 31.266 31.700 -0.675 0.000 0.787 46 W N 0.159 121.452 121.300 -0.011 0.000 3.177 46 W HA 0.375 5.035 4.660 -0.000 0.000 0.309 46 W C 1.285 177.799 176.519 -0.007 0.000 1.224 46 W CA -0.095 57.245 57.345 -0.008 0.000 1.718 46 W CB 0.241 29.696 29.460 -0.009 0.000 1.078 46 W HN -0.082 nan 8.180 nan 0.000 0.618 47 G N 0.000 108.890 108.800 0.150 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 45.154 45.100 0.091 0.000 0.502 47 G HN 0.000 nan 8.290 nan 0.000 0.925