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 2gof_1_A DATA FIRST_RESID 7 DATA SEQUENCE AIVALVVAII IAIVVWSIV 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 7 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 7 A C 0.000 177.584 177.584 -0.000 0.000 1.274 7 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 7 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 8 I N -1.177 119.393 120.570 -0.000 0.000 2.353 8 I HA -0.078 4.092 4.170 -0.000 0.000 0.248 8 I C 1.616 177.733 176.117 -0.000 0.000 1.119 8 I CA 2.139 63.439 61.300 -0.000 0.000 1.417 8 I CB -1.087 36.913 38.000 -0.000 0.000 1.078 8 I HN 0.166 8.376 8.210 -0.000 0.000 0.421 9 V N -0.123 119.791 119.914 -0.000 0.000 2.233 9 V HA -0.359 3.761 4.120 -0.000 0.000 0.247 9 V C 1.911 178.005 176.094 -0.000 0.000 1.050 9 V CA 3.008 65.308 62.300 -0.000 0.000 1.010 9 V CB -1.098 30.725 31.823 -0.000 0.000 0.637 9 V HN -0.003 8.187 8.190 -0.000 0.000 0.444 10 A N -1.595 121.225 122.820 -0.000 0.000 1.978 10 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 10 A C 2.470 180.054 177.584 -0.000 0.000 1.170 10 A CA 2.826 54.863 52.037 -0.000 0.000 0.636 10 A CB -1.186 17.814 19.000 -0.000 0.000 0.810 10 A HN 0.133 8.283 8.150 -0.000 0.000 0.448 11 L N -3.353 117.870 121.223 -0.000 0.000 2.131 11 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 11 L C 2.337 179.207 176.870 -0.000 0.000 1.087 11 L CA 2.550 57.390 54.840 -0.000 0.000 0.767 11 L CB -0.955 41.104 42.059 -0.000 0.000 0.917 11 L HN -0.544 7.558 8.230 -0.000 0.128 0.441 12 V N -2.353 117.561 119.914 -0.000 0.000 2.358 12 V HA -0.440 3.680 4.120 -0.000 0.000 0.246 12 V C 2.255 178.349 176.094 -0.000 0.000 1.047 12 V CA 3.301 65.601 62.300 -0.000 0.000 1.035 12 V CB -0.691 31.132 31.823 -0.000 0.000 0.658 12 V HN 0.238 8.219 8.190 -0.000 0.208 0.452 13 V N -1.747 118.167 119.914 -0.000 0.000 2.244 13 V HA -0.464 3.656 4.120 -0.000 0.000 0.244 13 V C 1.735 177.829 176.094 -0.000 0.000 1.042 13 V CA 4.038 66.338 62.300 -0.000 0.000 1.006 13 V CB -0.980 30.843 31.823 -0.000 0.000 0.641 13 V HN 0.172 8.362 8.190 -0.000 0.000 0.446 14 A N -1.656 121.164 122.820 -0.000 0.000 1.908 14 A HA -0.370 3.950 4.320 -0.000 0.000 0.218 14 A C 2.304 179.888 177.584 -0.000 0.000 1.181 14 A CA 3.306 55.343 52.037 -0.000 0.000 0.627 14 A CB -0.693 18.307 19.000 -0.000 0.000 0.818 14 A HN -0.315 7.835 8.150 -0.000 0.000 0.445 15 I N -2.549 118.021 120.570 -0.000 0.000 2.233 15 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 15 I C 1.663 177.780 176.117 -0.000 0.000 1.093 15 I CA 2.517 63.817 61.300 -0.000 0.000 1.380 15 I CB -0.589 37.411 38.000 -0.000 0.000 1.067 15 I HN 0.024 8.112 8.210 -0.000 0.122 0.413 16 I N -1.544 119.026 120.570 -0.000 0.000 2.118 16 I HA -0.516 3.654 4.170 -0.000 0.000 0.241 16 I C 2.045 178.162 176.117 -0.000 0.000 1.070 16 I CA 2.963 64.263 61.300 -0.000 0.000 1.327 16 I CB -0.996 37.004 38.000 -0.000 0.000 1.034 16 I HN 0.175 8.241 8.210 -0.000 0.144 0.405 17 I N -2.678 117.892 120.570 -0.000 0.000 2.127 17 I HA -0.526 3.644 4.170 -0.000 0.000 0.241 17 I C 1.763 177.880 176.117 -0.000 0.000 1.075 17 I CA 3.208 64.507 61.300 -0.000 0.000 1.334 17 I CB -1.437 36.562 38.000 -0.000 0.000 1.040 17 I HN 0.250 8.348 8.210 -0.000 0.112 0.405 18 A N -1.745 121.075 122.820 -0.000 0.000 1.927 18 A HA -0.464 3.856 4.320 -0.000 0.000 0.220 18 A C 2.496 180.080 177.584 -0.000 0.000 1.185 18 A CA 3.198 55.235 52.037 -0.000 0.000 0.639 18 A CB -0.804 18.196 19.000 -0.000 0.000 0.820 18 A HN -0.323 7.827 8.150 -0.000 0.000 0.451 19 I N -3.756 116.814 120.570 -0.000 0.000 2.252 19 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 19 I C 1.933 178.050 176.117 -0.000 0.000 1.102 19 I CA 2.426 63.726 61.300 -0.000 0.000 1.385 19 I CB -0.697 37.303 38.000 -0.000 0.000 1.064 19 I HN -0.369 7.754 8.210 -0.000 0.087 0.414 20 V N -1.638 118.276 119.914 -0.000 0.000 2.220 20 V HA -0.526 3.594 4.120 -0.000 0.000 0.246 20 V C 1.947 178.041 176.094 -0.000 0.000 1.049 20 V CA 3.579 65.879 62.300 -0.000 0.000 1.003 20 V CB -0.855 30.968 31.823 -0.000 0.000 0.634 20 V HN -0.226 7.882 8.190 -0.000 0.082 0.444 21 V N -2.517 117.397 119.914 -0.000 0.000 2.439 21 V HA -0.444 3.676 4.120 -0.000 0.000 0.253 21 V C 1.701 177.795 176.094 -0.000 0.000 1.074 21 V CA 3.817 66.117 62.300 -0.000 0.000 1.076 21 V CB -1.049 30.774 31.823 -0.000 0.000 0.664 21 V HN 0.116 8.306 8.190 -0.000 0.000 0.461 22 W N -1.842 119.458 121.300 -0.000 0.000 2.418 22 W HA -0.224 4.436 4.660 -0.000 0.000 0.292 22 W C 1.219 177.738 176.519 -0.000 0.000 1.213 22 W CA 1.748 59.093 57.345 -0.000 0.000 1.283 22 W CB -0.864 28.596 29.460 -0.000 0.000 1.119 22 W HN -0.388 7.648 8.180 -0.000 0.143 0.542 23 S N -0.581 115.119 115.700 -0.000 0.000 2.345 23 S HA -0.167 4.303 4.470 -0.000 0.000 0.220 23 S C 1.658 176.258 174.600 -0.000 0.000 1.031 23 S CA 1.889 60.089 58.200 -0.000 0.000 0.996 23 S CB -0.143 63.057 63.200 -0.000 0.000 0.882 23 S HN -0.195 7.987 8.310 -0.000 0.128 0.445 24 I N -0.426 120.144 120.570 -0.000 0.000 2.113 24 I HA -0.120 4.050 4.170 -0.000 0.000 0.238 24 I C 0.407 176.524 176.117 -0.000 0.000 1.070 24 I CA 1.746 63.046 61.300 -0.000 0.000 1.332 24 I CB 0.488 38.488 38.000 -0.000 0.000 1.044 24 I HN -0.145 8.065 8.210 -0.000 0.000 0.402 25 V N 0.000 119.914 119.914 -0.000 0.000 2.409 25 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 25 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 25 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 25 V HN 0.000 8.086 8.190 -0.000 0.104 0.556