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 2iam_1_P DATA FIRST_RESID 23 DATA SEQUENCE GELIGILNAA KVPAD 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 23 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 23 G C 0.000 174.900 174.900 -0.000 0.000 0.946 23 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 24 E N 0.556 120.756 120.200 -0.000 0.000 2.373 24 E HA 0.507 4.857 4.350 -0.000 0.000 0.263 24 E C -0.060 176.540 176.600 -0.000 0.000 1.073 24 E CA -0.527 55.873 56.400 -0.000 0.000 0.894 24 E CB 0.585 30.285 29.700 -0.000 0.000 1.008 24 E HN 0.191 8.551 8.360 -0.000 0.000 0.420 25 L N 4.507 125.730 121.223 -0.000 0.000 2.360 25 L HA 0.242 4.582 4.340 -0.000 0.000 0.276 25 L C 0.283 177.153 176.870 -0.000 0.000 1.121 25 L CA 0.124 54.964 54.840 -0.000 0.000 0.845 25 L CB -0.110 41.949 42.059 -0.000 0.000 1.143 25 L HN 0.624 8.854 8.230 -0.000 0.000 0.452 26 I N 2.461 123.031 120.570 -0.000 0.000 2.588 26 I HA 0.211 4.381 4.170 -0.000 0.000 0.283 26 I C 1.089 177.206 176.117 -0.000 0.000 1.119 26 I CA 0.159 61.459 61.300 -0.000 0.000 1.419 26 I CB 1.007 39.007 38.000 -0.000 0.000 1.394 26 I HN 0.663 8.873 8.210 -0.000 0.000 0.562 27 G N 6.284 115.084 108.800 -0.000 0.000 2.437 27 G HA2 0.698 4.658 3.960 -0.000 0.000 0.319 27 G HA3 0.698 4.658 3.960 -0.000 0.000 0.319 27 G C -0.527 174.373 174.900 -0.000 0.000 1.158 27 G CA -0.619 44.481 45.100 -0.000 0.000 0.899 27 G HN 0.695 8.985 8.290 -0.000 0.000 0.502 28 I N -1.989 118.581 120.570 -0.000 0.000 3.170 28 I HA 0.831 5.001 4.170 -0.000 0.000 0.312 28 I C -1.465 174.652 176.117 -0.000 0.000 1.085 28 I CA -1.319 59.981 61.300 -0.000 0.000 0.999 28 I CB 2.155 40.155 38.000 -0.000 0.000 1.233 28 I HN 0.326 8.536 8.210 -0.000 0.000 0.467 29 L N 2.263 123.486 121.223 -0.000 0.000 2.370 29 L HA 0.483 4.823 4.340 -0.000 0.000 0.266 29 L C -0.794 176.076 176.870 -0.000 0.000 1.002 29 L CA -0.489 54.351 54.840 -0.000 0.000 0.818 29 L CB 1.968 44.027 42.059 -0.000 0.000 1.325 29 L HN 0.855 9.085 8.230 -0.000 0.000 0.418 30 N N 2.431 121.131 118.700 -0.000 0.000 2.455 30 N HA 0.592 5.332 4.740 -0.000 0.000 0.280 30 N C -0.332 175.178 175.510 -0.000 0.000 1.055 30 N CA -0.758 52.292 53.050 -0.000 0.000 0.961 30 N CB 1.466 39.953 38.487 -0.000 0.000 1.121 30 N HN 0.763 9.143 8.380 -0.000 0.000 0.476 31 A N 1.729 124.549 122.820 -0.000 0.000 2.608 31 A HA 0.217 4.537 4.320 -0.000 0.000 0.239 31 A C 0.633 178.217 177.584 -0.000 0.000 1.018 31 A CA 0.001 52.038 52.037 -0.000 0.000 0.766 31 A CB -0.387 18.613 19.000 -0.000 0.000 0.928 31 A HN 0.875 9.025 8.150 -0.000 0.000 0.512 32 A N 3.676 126.496 122.820 -0.000 0.000 2.331 32 A HA 0.512 4.832 4.320 -0.000 0.000 0.283 32 A C 0.383 177.967 177.584 -0.000 0.000 1.142 32 A CA -0.542 51.495 52.037 -0.000 0.000 0.812 32 A CB 0.238 19.238 19.000 -0.000 0.000 1.074 32 A HN 0.795 8.945 8.150 -0.000 0.000 0.497 33 K N 1.682 122.082 120.400 -0.000 0.000 2.276 33 K HA 0.368 4.688 4.320 -0.000 0.000 0.283 33 K C 0.315 176.915 176.600 -0.000 0.000 1.044 33 K CA -0.509 55.778 56.287 -0.000 0.000 0.944 33 K CB 1.058 33.558 32.500 -0.000 0.000 1.012 33 K HN 0.627 8.877 8.250 -0.000 0.000 0.472 34 V N 0.778 120.692 119.914 -0.000 0.000 3.287 34 V HA 0.147 4.267 4.120 -0.000 0.000 0.306 34 V C -1.637 174.457 176.094 -0.000 0.000 1.103 34 V CA -1.413 60.887 62.300 -0.000 0.000 1.159 34 V CB -0.528 31.295 31.823 -0.000 0.000 1.036 34 V HN 0.715 8.905 8.190 -0.000 0.000 0.487 35 P HA 0.397 4.817 4.420 -0.000 0.000 0.275 35 P C -0.235 177.065 177.300 -0.000 0.000 1.227 35 P CA -0.081 63.019 63.100 -0.000 0.000 0.781 35 P CB 0.923 32.623 31.700 -0.000 0.000 0.906 36 A N 3.091 125.911 122.820 -0.000 0.000 2.498 36 A HA 0.107 4.427 4.320 -0.000 0.000 0.239 36 A C 0.248 177.832 177.584 -0.000 0.000 1.068 36 A CA -0.191 51.846 52.037 -0.000 0.000 0.766 36 A CB -0.745 18.255 19.000 -0.000 0.000 1.003 36 A HN 0.626 8.776 8.150 -0.000 0.000 0.497 37 D N 0.000 120.400 120.400 -0.000 0.000 0.000 37 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 37 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 37 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 37 D HN 0.000 8.370 8.370 -0.000 0.000 0.000