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 2goh_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 -1.037 119.533 120.570 -0.000 0.000 2.286 8 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 8 I C 1.636 177.753 176.117 -0.000 0.000 1.104 8 I CA 2.107 63.407 61.300 -0.000 0.000 1.397 8 I CB -1.110 36.890 38.000 -0.000 0.000 1.072 8 I HN 0.148 8.358 8.210 -0.000 0.000 0.417 9 V N -0.212 119.702 119.914 -0.000 0.000 2.219 9 V HA -0.374 3.746 4.120 -0.000 0.000 0.248 9 V C 1.955 178.049 176.094 -0.000 0.000 1.053 9 V CA 2.946 65.246 62.300 -0.000 0.000 1.009 9 V CB -1.085 30.738 31.823 -0.000 0.000 0.636 9 V HN -0.036 8.154 8.190 -0.000 0.000 0.445 10 A N -1.652 121.168 122.820 -0.000 0.000 2.024 10 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 10 A C 2.384 179.968 177.584 -0.000 0.000 1.164 10 A CA 2.774 54.811 52.037 -0.000 0.000 0.643 10 A CB -1.222 17.778 19.000 -0.000 0.000 0.806 10 A HN 0.102 8.252 8.150 -0.000 0.000 0.451 11 L N -3.084 118.139 121.223 -0.000 0.000 2.056 11 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 11 L C 2.217 179.087 176.870 -0.000 0.000 1.078 11 L CA 2.676 57.516 54.840 -0.000 0.000 0.749 11 L CB -1.155 40.904 42.059 -0.000 0.000 0.901 11 L HN -0.552 7.542 8.230 -0.000 0.137 0.433 12 V N -2.853 117.061 119.914 -0.000 0.000 2.343 12 V HA -0.496 3.624 4.120 -0.000 0.000 0.247 12 V C 2.143 178.237 176.094 -0.000 0.000 1.051 12 V CA 3.287 65.587 62.300 -0.000 0.000 1.036 12 V CB -0.905 30.918 31.823 -0.000 0.000 0.654 12 V HN -0.040 8.063 8.190 -0.000 0.087 0.451 13 V N -1.490 118.424 119.914 -0.000 0.000 2.220 13 V HA -0.529 3.591 4.120 -0.000 0.000 0.246 13 V C 1.813 177.907 176.094 -0.000 0.000 1.049 13 V CA 4.039 66.339 62.300 -0.000 0.000 1.003 13 V CB -1.043 30.780 31.823 -0.000 0.000 0.634 13 V HN -0.180 8.010 8.190 -0.000 0.000 0.444 14 A N -1.933 120.887 122.820 -0.000 0.000 1.933 14 A HA -0.361 3.959 4.320 -0.000 0.000 0.218 14 A C 2.424 180.008 177.584 -0.000 0.000 1.175 14 A CA 3.135 55.172 52.037 -0.000 0.000 0.628 14 A CB -0.583 18.417 19.000 -0.000 0.000 0.814 14 A HN -0.332 7.818 8.150 -0.000 0.000 0.444 15 I N -2.073 118.497 120.570 -0.000 0.000 2.162 15 I HA -0.348 3.822 4.170 -0.000 0.000 0.238 15 I C 1.822 177.939 176.117 -0.000 0.000 1.076 15 I CA 2.605 63.905 61.300 -0.000 0.000 1.353 15 I CB -0.545 37.455 38.000 -0.000 0.000 1.063 15 I HN 0.096 8.183 8.210 -0.000 0.123 0.408 16 I N -2.009 118.561 120.570 -0.000 0.000 2.151 16 I HA -0.504 3.666 4.170 -0.000 0.000 0.243 16 I C 2.180 178.297 176.117 -0.000 0.000 1.080 16 I CA 2.945 64.245 61.300 -0.000 0.000 1.339 16 I CB -0.898 37.102 38.000 -0.000 0.000 1.039 16 I HN 0.284 8.346 8.210 -0.000 0.148 0.409 17 I N -2.866 117.704 120.570 -0.000 0.000 2.264 17 I HA -0.434 3.736 4.170 -0.000 0.000 0.248 17 I C 1.574 177.691 176.117 -0.000 0.000 1.111 17 I CA 3.052 64.352 61.300 -0.000 0.000 1.382 17 I CB -1.505 36.495 38.000 -0.000 0.000 1.060 17 I HN 0.279 8.375 8.210 -0.000 0.114 0.418 18 A N -1.929 120.891 122.820 -0.000 0.000 1.940 18 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 18 A C 2.414 179.998 177.584 -0.000 0.000 1.176 18 A CA 3.013 55.050 52.037 -0.000 0.000 0.631 18 A CB -1.020 17.980 19.000 -0.000 0.000 0.814 18 A HN -0.471 7.557 8.150 -0.000 0.122 0.446 19 I N -3.148 117.422 120.570 -0.000 0.000 2.286 19 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 19 I C 1.664 177.781 176.117 -0.000 0.000 1.104 19 I CA 2.376 63.675 61.300 -0.000 0.000 1.397 19 I CB -0.605 37.395 38.000 -0.000 0.000 1.072 19 I HN -0.674 7.410 8.210 -0.000 0.126 0.417 20 V N -1.682 118.232 119.914 -0.000 0.000 2.233 20 V HA -0.522 3.598 4.120 -0.000 0.000 0.247 20 V C 1.845 177.939 176.094 -0.000 0.000 1.050 20 V CA 3.559 65.859 62.300 -0.000 0.000 1.010 20 V CB -0.841 30.982 31.823 -0.000 0.000 0.637 20 V HN -0.569 7.539 8.190 -0.000 0.082 0.444 21 V N -2.956 116.958 119.914 -0.000 0.000 2.439 21 V HA -0.466 3.654 4.120 -0.000 0.000 0.253 21 V C 1.627 177.721 176.094 -0.000 0.000 1.074 21 V CA 3.713 66.013 62.300 -0.000 0.000 1.076 21 V CB -1.123 30.700 31.823 -0.000 0.000 0.664 21 V HN -0.128 8.062 8.190 -0.000 0.000 0.461 22 W N -1.268 120.032 121.300 -0.000 0.000 2.413 22 W HA -0.346 4.314 4.660 -0.000 0.000 0.315 22 W C 1.781 178.300 176.519 -0.000 0.000 1.186 22 W CA 1.796 59.141 57.345 -0.000 0.000 1.326 22 W CB -0.807 28.653 29.460 -0.000 0.000 1.153 22 W HN -0.475 7.557 8.180 -0.000 0.148 0.489 23 S N -0.652 115.048 115.700 -0.000 0.000 2.368 23 S HA -0.303 4.167 4.470 -0.000 0.000 0.226 23 S C 1.740 176.340 174.600 -0.000 0.000 1.044 23 S CA 2.275 60.474 58.200 -0.000 0.000 1.062 23 S CB -0.302 62.898 63.200 -0.000 0.000 0.931 23 S HN -0.433 7.877 8.310 -0.000 0.000 0.440 24 I N -0.676 119.894 120.570 -0.000 0.000 2.113 24 I HA -0.150 4.020 4.170 -0.000 0.000 0.238 24 I C 0.444 176.561 176.117 -0.000 0.000 1.070 24 I CA 1.869 63.169 61.300 -0.000 0.000 1.332 24 I CB 0.525 38.525 38.000 -0.000 0.000 1.044 24 I HN -0.233 7.977 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 8.085 8.190 -0.000 0.105 0.556