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 1nx1_1_C DATA FIRST_RESID 601 DATA SEQUENCE DAIDALSSDF T 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 601 D HA 0.000 nan 4.640 nan 0.000 0.175 601 D C 0.000 176.285 176.300 -0.025 0.000 2.045 601 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 601 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 602 A N 1.629 124.434 122.820 -0.026 0.000 1.968 602 A HA 0.069 4.389 4.320 0.000 0.000 0.217 602 A C 2.115 179.673 177.584 -0.043 0.000 1.169 602 A CA 0.866 52.886 52.037 -0.028 0.000 0.638 602 A CB -0.385 18.600 19.000 -0.024 0.000 0.812 602 A HN 0.356 nan 8.150 nan 0.000 0.446 603 I N 0.683 121.224 120.570 -0.048 0.000 2.315 603 I HA -0.169 4.001 4.170 0.000 0.000 0.248 603 I C 1.644 177.715 176.117 -0.077 0.000 1.117 603 I CA 1.311 62.569 61.300 -0.070 0.000 1.404 603 I CB -1.432 36.529 38.000 -0.064 0.000 1.071 603 I HN 0.257 nan 8.210 nan 0.000 0.419 604 D N 1.362 121.730 120.400 -0.053 0.000 2.092 604 D HA -0.148 4.492 4.640 0.000 0.000 0.193 604 D C 2.309 178.581 176.300 -0.047 0.000 0.994 604 D CA 1.757 55.729 54.000 -0.046 0.000 0.828 604 D CB -0.128 40.654 40.800 -0.029 0.000 0.963 604 D HN 0.289 nan 8.370 nan 0.000 0.450 605 A N 0.729 123.525 122.820 -0.040 0.000 1.865 605 A HA -0.152 4.168 4.320 0.000 0.000 0.217 605 A C 2.457 180.014 177.584 -0.044 0.000 1.191 605 A CA 1.166 53.185 52.037 -0.030 0.000 0.623 605 A CB -0.925 18.062 19.000 -0.022 0.000 0.826 605 A HN 0.221 nan 8.150 nan 0.000 0.444 606 L N -0.685 120.496 121.223 -0.071 0.000 2.046 606 L HA -0.163 4.177 4.340 0.000 0.000 0.208 606 L C 2.925 179.679 176.870 -0.193 0.000 1.077 606 L CA 1.525 56.299 54.840 -0.110 0.000 0.747 606 L CB -0.491 41.487 42.059 -0.135 0.000 0.896 606 L HN 0.521 nan 8.230 nan 0.000 0.432 607 S N -0.145 115.433 115.700 -0.204 0.000 2.382 607 S HA -0.194 4.276 4.470 0.000 0.000 0.228 607 S C 2.221 176.772 174.600 -0.081 0.000 1.027 607 S CA 1.646 59.704 58.200 -0.237 0.000 0.991 607 S CB -0.234 62.870 63.200 -0.160 0.000 0.823 607 S HN 0.609 nan 8.310 nan 0.000 0.469 608 S N 0.530 116.212 115.700 -0.031 0.000 2.469 608 S HA -0.072 4.398 4.470 0.000 0.000 0.238 608 S C 1.278 175.917 174.600 0.065 0.000 0.998 608 S CA 1.122 59.334 58.200 0.020 0.000 0.957 608 S CB -0.503 62.703 63.200 0.010 0.000 0.764 608 S HN 0.494 nan 8.310 nan 0.000 0.514 609 D N 0.397 120.844 120.400 0.079 0.000 2.317 609 D HA 0.184 4.824 4.640 0.000 0.000 0.211 609 D C -0.071 176.401 176.300 0.286 0.000 0.966 609 D CA 0.303 54.390 54.000 0.146 0.000 0.876 609 D CB -0.213 40.676 40.800 0.148 0.000 0.927 609 D HN 0.321 nan 8.370 nan 0.000 0.519 610 F N 1.217 121.167 119.950 -0.000 0.000 2.410 610 F HA 0.143 4.670 4.527 -0.000 0.000 0.334 610 F C 1.636 177.436 175.800 -0.000 0.000 1.134 610 F CA -1.085 56.915 58.000 -0.000 0.000 1.227 610 F CB 0.525 39.525 39.000 -0.000 0.000 1.194 610 F HN -0.272 nan 8.300 nan 0.000 0.571 611 T N 0.000 114.596 114.554 0.070 0.000 0.000 611 T HA 0.000 4.350 4.350 0.000 0.000 0.000 611 T CA 0.000 62.123 62.100 0.039 0.000 0.000 611 T CB 0.000 68.860 68.868 -0.013 0.000 0.000 611 T HN 0.000 nan 8.240 nan 0.000 0.000