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 1xop_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLFGAIAGFI ENGWEGMIDG 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 1 V HA 0.000 4.144 4.120 0.041 0.000 0.244 1 V C 0.000 176.134 176.094 0.066 0.000 1.182 1 V CA 0.000 62.324 62.300 0.041 0.000 1.235 1 V CB 0.000 31.829 31.823 0.011 0.000 1.184 2 L N 1.182 122.438 121.223 0.056 0.000 2.474 2 L HA 0.041 4.446 4.340 0.107 0.000 0.259 2 L C -0.596 176.351 176.870 0.128 0.000 1.232 2 L CA 0.928 55.822 54.840 0.089 0.000 0.821 2 L CB 1.121 43.217 42.059 0.060 0.000 1.108 2 L HN 0.177 8.426 8.230 0.031 0.000 0.495 3 F N 0.915 120.873 119.950 0.014 0.000 2.720 3 F HA 0.203 4.741 4.527 0.018 0.000 0.301 3 F C 1.447 177.265 175.800 0.030 0.000 1.103 3 F CA 0.321 58.333 58.000 0.020 0.000 1.291 3 F CB 0.771 39.781 39.000 0.018 0.000 1.086 3 F HN 0.176 8.633 8.300 0.261 0.000 0.592 4 G N 1.479 110.338 108.800 0.099 0.000 2.476 4 G HA2 -0.344 3.694 3.960 0.130 0.000 0.218 4 G HA3 -0.344 3.656 3.960 0.066 0.000 0.218 4 G C 0.925 175.822 174.900 -0.005 0.000 1.164 4 G CA 1.993 47.136 45.100 0.071 0.000 0.768 4 G HN 0.105 8.469 8.290 0.124 0.000 0.560 5 A N 1.540 124.332 122.820 -0.047 0.000 2.119 5 A HA 0.119 4.451 4.320 0.020 0.000 0.216 5 A C 1.801 179.322 177.584 -0.104 0.000 1.152 5 A CA 2.195 54.209 52.037 -0.038 0.000 0.708 5 A CB -0.403 18.575 19.000 -0.037 0.000 0.805 5 A HN 0.376 8.499 8.150 -0.045 0.000 0.460 6 I N -2.657 117.712 120.570 -0.334 0.000 3.176 6 I HA -0.212 3.783 4.170 -0.291 0.000 0.275 6 I C 0.345 176.202 176.117 -0.433 0.000 1.298 6 I CA 0.935 61.910 61.300 -0.542 0.000 1.445 6 I CB -2.108 35.212 38.000 -1.133 0.000 1.075 6 I HN 0.007 7.802 8.210 -0.403 0.173 0.482 7 A N 0.782 123.463 122.820 -0.231 0.000 1.984 7 A HA 0.030 4.361 4.320 0.018 0.000 0.203 7 A C 1.293 178.907 177.584 0.050 0.000 1.292 7 A CA 1.565 53.599 52.037 -0.005 0.000 0.782 7 A CB 1.055 20.119 19.000 0.106 0.000 0.924 7 A HN -0.586 7.339 8.150 -0.228 0.088 0.475 8 G N -0.613 108.217 108.800 0.050 0.000 2.442 8 G HA2 -0.299 3.706 3.960 0.075 0.000 0.219 8 G HA3 -0.299 3.705 3.960 0.072 0.000 0.219 8 G C 0.628 175.595 174.900 0.111 0.000 1.141 8 G CA 2.107 47.254 45.100 0.078 0.000 0.763 8 G HN 0.485 8.625 8.290 0.017 0.161 0.554 9 F N 1.851 121.787 119.950 -0.024 0.000 2.293 9 F HA -0.151 4.373 4.527 -0.004 0.000 0.300 9 F C 0.593 176.401 175.800 0.014 0.000 1.086 9 F CA 2.237 60.229 58.000 -0.013 0.000 1.375 9 F CB 0.588 39.565 39.000 -0.038 0.000 1.045 9 F HN 0.079 8.395 8.300 0.222 0.117 0.516 10 I N -3.134 117.446 120.570 0.017 0.000 2.406 10 I HA -0.391 3.720 4.170 -0.099 0.000 0.249 10 I C 2.240 178.378 176.117 0.035 0.000 1.122 10 I CA 1.634 62.924 61.300 -0.018 0.000 1.431 10 I CB -1.334 36.693 38.000 0.045 0.000 1.087 10 I HN -0.227 7.885 8.210 0.098 0.157 0.424 11 E N 0.870 121.120 120.200 0.084 0.000 2.051 11 E HA -0.226 4.354 4.350 0.383 0.000 0.189 11 E C 2.631 179.269 176.600 0.063 0.000 0.979 11 E CA 3.081 59.591 56.400 0.184 0.000 0.803 11 E CB -0.415 29.382 29.700 0.162 0.000 0.761 11 E HN -0.124 8.148 8.360 0.063 0.126 0.451 12 N N -0.458 118.226 118.700 -0.026 0.000 2.519 12 N HA -0.211 4.476 4.740 -0.088 0.000 0.186 12 N C 2.023 177.427 175.510 -0.176 0.000 1.062 12 N CA 2.959 55.953 53.050 -0.094 0.000 0.910 12 N CB -0.162 38.284 38.487 -0.069 0.000 0.958 12 N HN 0.225 8.600 8.380 -0.009 0.000 0.445 13 G N -0.719 107.946 108.800 -0.224 0.000 2.425 13 G HA2 -0.189 3.574 3.960 -0.328 0.000 0.213 13 G HA3 -0.189 3.662 3.960 -0.300 -0.071 0.213 13 G C 1.574 176.457 174.900 -0.029 0.000 1.201 13 G CA 1.022 45.977 45.100 -0.242 0.000 0.799 13 G HN -0.771 7.320 8.290 -0.178 0.093 0.534 14 W N 3.786 125.005 121.300 -0.135 0.000 2.353 14 W HA -0.280 4.334 4.660 -0.076 0.000 0.319 14 W C 0.924 177.401 176.519 -0.069 0.000 1.207 14 W CA 1.611 58.906 57.345 -0.083 0.000 1.291 14 W CB 0.071 29.494 29.460 -0.060 0.000 1.159 14 W HN 0.289 8.487 8.180 0.210 0.108 0.478 15 E N -1.361 118.628 120.200 -0.353 0.000 2.365 15 E HA -0.077 3.909 4.350 -0.607 0.000 0.188 15 E C 1.197 177.654 176.600 -0.239 0.000 1.102 15 E CA 0.741 56.852 56.400 -0.481 0.000 0.927 15 E CB -1.349 28.023 29.700 -0.546 0.000 1.073 15 E HN 0.173 8.357 8.360 -0.120 0.104 0.467 16 G N -1.472 107.233 108.800 -0.158 0.000 2.744 16 G HA2 0.075 3.969 3.960 -0.110 0.000 0.211 16 G HA3 0.075 4.047 3.960 -0.106 -0.075 0.211 16 G C -0.401 174.444 174.900 -0.091 0.000 1.146 16 G CA 0.326 45.357 45.100 -0.114 0.000 0.787 16 G HN -0.519 7.447 8.290 -0.132 0.245 0.534 17 M N -2.162 117.387 119.600 -0.086 0.000 4.834 17 M HA 0.232 4.779 4.480 -0.057 -0.101 0.566 17 M C -0.815 175.468 176.300 -0.028 0.000 2.272 17 M CA -0.278 54.993 55.300 -0.049 0.000 0.401 17 M CB 0.609 33.197 32.600 -0.020 0.000 1.746 17 M HN -0.481 7.631 8.290 -0.102 0.117 0.614 18 I N 0.818 121.333 120.570 -0.092 0.000 2.130 18 I HA -0.189 4.006 4.170 0.041 0.000 0.234 18 I C 0.727 176.830 176.117 -0.023 0.000 1.067 18 I CA 2.012 63.282 61.300 -0.051 0.000 1.339 18 I CB 0.206 38.118 38.000 -0.146 0.000 1.073 18 I HN -0.066 8.056 8.210 -0.147 0.000 0.405 19 D N 0.112 120.483 120.400 -0.048 0.000 2.443 19 D HA -0.058 4.571 4.640 -0.018 0.000 0.239 19 D C 0.743 177.031 176.300 -0.021 0.000 1.136 19 D CA 0.885 54.867 54.000 -0.030 0.000 0.879 19 D CB 0.687 41.463 40.800 -0.039 0.000 1.195 19 D HN -0.142 8.180 8.370 -0.079 0.000 0.443 20 G N 0.000 108.794 108.800 -0.011 0.000 0.000 20 G HA2 0.000 nan 3.960 nan 0.000 0.000 20 G HA3 0.000 3.954 3.960 -0.010 0.000 0.000 20 G CA 0.000 45.096 45.100 -0.006 0.000 0.000 20 G HN 0.000 8.284 8.290 -0.009 0.000 0.000