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 1gib_1_A DATA FIRST_RESID 1 DATA SEQUENCE RDccTXXRKc KDRRcKXMKc cA 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 D N 3.291 123.691 120.400 -0.000 0.000 3.763 2 D HA -0.229 4.411 4.640 -0.000 0.000 0.232 2 D C -1.195 175.105 176.300 -0.000 0.000 1.108 2 D CA 0.833 54.833 54.000 -0.000 0.000 1.117 2 D CB 0.377 41.177 40.800 -0.000 0.000 0.846 2 D HN 0.151 8.521 8.370 -0.000 0.000 0.405 3 c N -0.852 117.748 118.600 -0.000 0.000 3.897 3 c HA 0.027 4.597 4.570 -0.000 0.000 0.522 3 c C 0.462 174.552 174.090 -0.000 0.000 1.127 3 c CA 0.818 57.147 56.329 -0.000 0.000 2.479 3 c CB 1.401 43.911 42.510 -0.000 0.000 3.370 3 c HN 0.072 8.302 8.230 -0.000 0.000 0.424 4 c N 0.243 118.843 118.600 -0.000 0.000 2.500 4 c HA -0.075 4.495 4.570 -0.000 0.000 0.273 4 c C 0.255 174.345 174.090 -0.000 0.000 1.428 4 c CA 0.860 57.190 56.329 -0.000 0.000 1.766 4 c CB -1.337 41.173 42.510 -0.000 0.000 1.817 4 c HN 0.347 8.577 8.230 -0.000 0.000 0.543 9 K N 0.503 120.903 120.400 -0.000 0.000 2.431 9 K HA 0.220 4.540 4.320 -0.000 0.000 0.213 9 K C -0.376 176.224 176.600 -0.000 0.000 1.258 9 K CA 0.164 56.451 56.287 -0.000 0.000 0.845 9 K CB 1.467 33.967 32.500 -0.000 0.000 1.498 9 K HN 0.779 8.956 8.250 -0.000 0.073 0.451 10 c N -3.159 115.441 118.600 -0.000 0.000 4.233 10 c HA -0.162 4.538 4.570 -0.000 -0.130 0.292 10 c C 0.885 174.975 174.090 -0.000 0.000 1.469 10 c CA 0.136 56.465 56.329 -0.000 0.000 2.013 10 c CB -2.959 39.551 42.510 -0.000 0.000 1.282 10 c HN 0.342 8.572 8.230 -0.000 0.000 0.796 11 K N -2.094 118.306 120.400 -0.000 0.000 2.098 11 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 11 K C 0.510 177.110 176.600 -0.000 0.000 1.051 11 K CA 1.196 57.483 56.287 -0.000 0.000 0.957 11 K CB 0.385 32.885 32.500 -0.000 0.000 0.738 11 K HN 0.117 8.316 8.250 -0.000 0.052 0.447 12 D N -0.100 120.300 120.400 -0.000 0.000 2.382 12 D HA -0.015 4.625 4.640 -0.000 0.000 0.240 12 D C 0.693 176.993 176.300 -0.000 0.000 1.146 12 D CA 0.828 54.828 54.000 -0.000 0.000 0.897 12 D CB 1.118 41.918 40.800 -0.000 0.000 1.197 12 D HN -0.251 8.119 8.370 -0.000 0.000 0.432 13 R N 2.835 123.335 120.500 -0.000 0.000 2.082 13 R HA -0.315 4.025 4.340 -0.000 0.000 0.234 13 R C 1.859 178.159 176.300 -0.000 0.000 1.136 13 R CA 3.372 59.472 56.100 -0.000 0.000 0.935 13 R CB 0.088 30.388 30.300 -0.000 0.000 0.842 13 R HN 0.420 8.690 8.270 -0.000 0.000 0.430 14 R N -2.607 117.893 120.500 -0.000 0.000 2.249 14 R HA -0.222 4.118 4.340 -0.000 0.000 0.230 14 R C 0.938 177.238 176.300 -0.000 0.000 1.121 14 R CA 2.253 58.353 56.100 -0.000 0.000 0.997 14 R CB -0.530 29.770 30.300 -0.000 0.000 0.867 14 R HN 0.423 8.693 8.270 -0.000 0.000 0.465 15 c N -4.074 114.526 118.600 -0.000 0.000 2.697 15 c HA 0.133 4.703 4.570 -0.000 0.000 0.267 15 c C 0.523 174.613 174.090 -0.000 0.000 1.278 15 c CA -0.691 55.638 56.329 -0.000 0.000 1.708 15 c CB -1.370 41.140 42.510 -0.000 0.000 1.860 15 c HN -0.484 7.561 8.230 -0.000 0.186 0.589 19 K N 2.733 123.133 120.400 -0.000 0.000 2.127 19 K HA -0.309 4.093 4.320 -0.000 -0.082 0.208 19 K C 0.713 177.313 176.600 -0.000 0.000 1.047 19 K CA 2.298 58.585 56.287 -0.000 0.000 0.927 19 K CB -0.630 31.870 32.500 -0.000 0.000 0.716 19 K HN 0.377 8.627 8.250 -0.000 0.000 0.450 20 c N -4.603 113.997 118.600 -0.000 0.000 2.411 20 c HA -0.115 4.455 4.570 -0.000 0.000 0.279 20 c C 1.757 175.847 174.090 -0.000 0.000 1.288 20 c CA 0.880 57.209 56.329 -0.000 0.000 1.764 20 c CB -1.827 40.683 42.510 -0.000 0.000 1.974 20 c HN -0.069 8.142 8.230 -0.000 0.020 0.498 21 c N -0.271 118.329 118.600 -0.000 0.000 2.541 21 c HA 0.046 4.616 4.570 -0.000 0.000 0.284 21 c C 0.382 174.472 174.090 -0.000 0.000 1.341 21 c CA 0.401 56.730 56.329 -0.000 0.000 1.732 21 c CB 0.544 43.053 42.510 -0.000 0.000 2.126 21 c HN -0.386 7.717 8.230 -0.000 0.127 0.505 22 A N 0.000 122.820 122.820 -0.000 0.000 2.254 22 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 22 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 22 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 22 A HN 0.000 8.150 8.150 -0.000 0.000 0.486