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 2cuo_1_A DATA FIRST_RESID 101 DATA SEQUENCE PPGPPGPPGP PGPPGPPGPP GPPGPP 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 101 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 101 P C 0.000 177.300 177.300 -0.000 0.000 1.155 101 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 101 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 102 P HA 0.485 4.905 4.420 -0.000 0.000 0.270 102 P C 0.544 177.844 177.300 -0.000 0.000 1.223 102 P CA -0.004 63.096 63.100 -0.000 0.000 0.785 102 P CB 0.313 32.013 31.700 -0.000 0.000 0.923 103 G N 0.956 109.756 108.800 -0.000 0.000 2.553 103 G HA2 0.454 4.414 3.960 -0.000 0.000 0.278 103 G HA3 0.454 4.414 3.960 -0.000 0.000 0.278 103 G C -2.183 172.717 174.900 -0.000 0.000 1.349 103 G CA -0.803 44.297 45.100 -0.000 0.000 1.037 103 G HN 0.501 8.791 8.290 -0.000 0.000 0.508 104 P HA 0.354 4.774 4.420 -0.000 0.000 0.276 104 P C -2.428 174.872 177.300 -0.000 0.000 1.252 104 P CA -1.039 62.061 63.100 -0.000 0.000 0.802 104 P CB -0.332 31.368 31.700 -0.000 0.000 1.035 105 P HA 0.190 4.610 4.420 -0.000 0.000 0.268 105 P C 0.578 177.878 177.300 -0.000 0.000 1.208 105 P CA 0.074 63.174 63.100 -0.000 0.000 0.777 105 P CB 0.053 31.753 31.700 -0.000 0.000 0.875 106 G N 2.103 110.903 108.800 -0.000 0.000 2.653 106 G HA2 0.402 4.362 3.960 -0.000 0.000 0.265 106 G HA3 0.402 4.362 3.960 -0.000 0.000 0.265 106 G C -2.097 172.803 174.900 -0.000 0.000 1.237 106 G CA -0.755 44.344 45.100 -0.000 0.000 0.946 106 G HN 0.464 8.754 8.290 -0.000 0.000 0.522 107 P HA 0.344 4.764 4.420 -0.000 0.000 0.276 107 P C -2.460 174.840 177.300 -0.000 0.000 1.252 107 P CA -0.950 62.150 63.100 -0.000 0.000 0.802 107 P CB -0.121 31.579 31.700 -0.000 0.000 1.035 108 P HA 0.217 4.637 4.420 -0.000 0.000 0.269 108 P C 0.543 177.843 177.300 -0.000 0.000 1.215 108 P CA -0.048 63.052 63.100 -0.000 0.000 0.780 108 P CB 0.001 31.701 31.700 -0.000 0.000 0.898 109 G N 1.766 110.566 108.800 -0.000 0.000 2.683 109 G HA2 0.371 4.331 3.960 -0.000 0.000 0.260 109 G HA3 0.371 4.331 3.960 -0.000 0.000 0.260 109 G C -2.057 172.843 174.900 -0.000 0.000 1.238 109 G CA -0.710 44.390 45.100 -0.000 0.000 0.934 109 G HN 0.462 8.752 8.290 -0.000 0.000 0.534 110 P HA 0.346 4.766 4.420 -0.000 0.000 0.277 110 P C -2.465 174.835 177.300 -0.000 0.000 1.271 110 P CA -1.011 62.089 63.100 -0.000 0.000 0.795 110 P CB -0.282 31.418 31.700 -0.000 0.000 1.101 111 P HA 0.192 4.612 4.420 -0.000 0.000 0.268 111 P C 0.552 177.852 177.300 -0.000 0.000 1.208 111 P CA 0.058 63.158 63.100 -0.000 0.000 0.777 111 P CB -0.065 31.634 31.700 -0.000 0.000 0.875 112 G N 2.212 111.012 108.800 -0.000 0.000 2.683 112 G HA2 0.365 4.325 3.960 -0.000 0.000 0.260 112 G HA3 0.365 4.325 3.960 -0.000 0.000 0.260 112 G C -2.085 172.815 174.900 -0.000 0.000 1.238 112 G CA -0.755 44.345 45.100 -0.000 0.000 0.934 112 G HN 0.457 8.747 8.290 -0.000 0.000 0.534 113 P HA 0.314 4.734 4.420 -0.000 0.000 0.274 113 P C -2.455 174.845 177.300 -0.000 0.000 1.246 113 P CA -0.940 62.160 63.100 -0.000 0.000 0.795 113 P CB -0.165 31.535 31.700 -0.000 0.000 1.006 114 P HA 0.193 4.613 4.420 -0.000 0.000 0.269 114 P C 0.557 177.857 177.300 -0.000 0.000 1.215 114 P CA 0.020 63.120 63.100 -0.000 0.000 0.780 114 P CB 0.022 31.721 31.700 -0.000 0.000 0.898 115 G N 1.857 110.657 108.800 -0.000 0.000 2.653 115 G HA2 0.376 4.336 3.960 -0.000 0.000 0.265 115 G HA3 0.376 4.336 3.960 -0.000 0.000 0.265 115 G C -2.117 172.783 174.900 -0.000 0.000 1.237 115 G CA -0.733 44.367 45.100 -0.000 0.000 0.946 115 G HN 0.441 8.731 8.290 -0.000 0.000 0.522 116 P HA 0.327 4.747 4.420 -0.000 0.000 0.276 116 P C -2.415 174.885 177.300 -0.000 0.000 1.252 116 P CA -1.002 62.098 63.100 -0.000 0.000 0.802 116 P CB -0.208 31.492 31.700 -0.000 0.000 1.035 117 P HA 0.154 4.574 4.420 -0.000 0.000 0.268 117 P C 0.654 177.954 177.300 -0.000 0.000 1.208 117 P CA 0.098 63.198 63.100 -0.000 0.000 0.777 117 P CB -0.031 31.669 31.700 -0.000 0.000 0.875 118 G N 2.055 110.855 108.800 -0.000 0.000 2.631 118 G HA2 0.370 4.330 3.960 -0.000 0.000 0.271 118 G HA3 0.370 4.330 3.960 -0.000 0.000 0.271 118 G C -2.056 172.844 174.900 -0.000 0.000 1.302 118 G CA -0.725 44.375 45.100 -0.000 0.000 1.002 118 G HN 0.480 8.770 8.290 -0.000 0.000 0.519 119 P HA 0.337 4.757 4.420 -0.000 0.000 0.274 119 P C -2.477 174.823 177.300 -0.000 0.000 1.246 119 P CA -0.955 62.145 63.100 -0.000 0.000 0.795 119 P CB -0.153 31.547 31.700 -0.000 0.000 1.006 120 P HA 0.225 4.645 4.420 -0.000 0.000 0.269 120 P C 0.533 177.833 177.300 -0.000 0.000 1.215 120 P CA -0.027 63.073 63.100 -0.000 0.000 0.780 120 P CB 0.042 31.742 31.700 -0.000 0.000 0.898 121 G N 2.217 111.017 108.800 -0.000 0.000 2.684 121 G HA2 0.380 4.340 3.960 -0.000 0.000 0.255 121 G HA3 0.380 4.340 3.960 -0.000 0.000 0.255 121 G C -2.087 172.813 174.900 -0.000 0.000 1.219 121 G CA -0.723 44.377 45.100 -0.000 0.000 0.901 121 G HN 0.455 8.745 8.290 -0.000 0.000 0.548 122 P HA 0.356 4.776 4.420 -0.000 0.000 0.276 122 P C -2.448 174.852 177.300 -0.000 0.000 1.252 122 P CA -1.057 62.044 63.100 -0.000 0.000 0.802 122 P CB -0.134 31.566 31.700 -0.000 0.000 1.035 123 P HA 0.204 4.624 4.420 -0.000 0.000 0.268 123 P C 0.589 177.889 177.300 -0.000 0.000 1.208 123 P CA 0.012 63.112 63.100 -0.000 0.000 0.777 123 P CB 0.009 31.709 31.700 -0.000 0.000 0.875 124 G N 1.987 110.787 108.800 -0.000 0.000 2.683 124 G HA2 0.361 4.321 3.960 -0.000 0.000 0.260 124 G HA3 0.361 4.321 3.960 -0.000 0.000 0.260 124 G C -2.064 172.836 174.900 -0.000 0.000 1.238 124 G CA -0.726 44.374 45.100 -0.000 0.000 0.934 124 G HN 0.460 8.750 8.290 -0.000 0.000 0.534 125 P HA 0.335 4.755 4.420 -0.000 0.000 0.274 125 P C -2.074 175.226 177.300 -0.000 0.000 1.246 125 P CA -0.887 62.213 63.100 -0.000 0.000 0.795 125 P CB -0.330 31.370 31.700 -0.000 0.000 1.006 126 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 126 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 126 P CB 0.000 31.700 31.700 -0.000 0.000 0.726