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 2cci_1_F DATA FIRST_RESID 67 DATA SEQUENCE HHASPRKXXX XXXXXXXXHT LKGRRLVFDN 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 67 H HA 0.000 nan 4.556 nan 0.000 0.296 67 H C 0.000 175.444 175.328 0.193 0.000 0.993 67 H CA 0.000 56.099 56.048 0.085 0.000 1.023 67 H CB 0.000 29.808 29.762 0.076 0.000 1.292 68 H N -0.942 118.120 119.070 -0.014 0.000 4.985 68 H HA 0.046 4.602 4.556 0.000 0.000 0.501 68 H C -0.525 174.811 175.328 0.014 0.000 1.125 68 H CA 0.549 56.599 56.048 0.002 0.000 1.051 68 H CB -0.305 29.475 29.762 0.031 0.000 2.316 68 H HN 0.699 nan 8.280 nan 0.000 0.436 69 A N 3.253 126.108 122.820 0.057 0.000 2.272 69 A HA 0.676 4.996 4.320 -0.000 0.000 0.275 69 A C 0.320 177.941 177.584 0.062 0.000 1.096 69 A CA 0.033 52.096 52.037 0.042 0.000 0.822 69 A CB 0.689 19.689 19.000 0.002 0.000 1.088 69 A HN 0.580 nan 8.150 nan 0.000 0.495 70 S N 1.341 117.066 115.700 0.042 0.000 2.564 70 S HA 0.396 4.866 4.470 -0.000 0.000 0.278 70 S C -2.334 172.285 174.600 0.031 0.000 1.333 70 S CA -0.454 57.769 58.200 0.037 0.000 1.048 70 S CB 0.071 63.287 63.200 0.026 0.000 0.900 70 S HN 0.536 nan 8.310 nan 0.000 0.505 71 P HA 0.348 nan 4.420 nan 0.000 0.275 71 P C -0.350 176.960 177.300 0.017 0.000 1.276 71 P CA -0.177 62.938 63.100 0.025 0.000 0.782 71 P CB 0.392 32.107 31.700 0.025 0.000 0.851 72 R N 2.047 122.555 120.500 0.013 0.000 2.549 72 R HA 0.446 4.786 4.340 -0.000 0.000 0.267 72 R C 0.728 177.033 176.300 0.008 0.000 1.045 72 R CA -0.643 55.462 56.100 0.009 0.000 1.115 72 R CB 1.188 31.492 30.300 0.007 0.000 1.121 72 R HN 0.343 nan 8.270 nan 0.000 0.543 86 T N 0.912 115.539 114.554 0.121 0.000 2.737 86 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 86 T C 1.073 175.797 174.700 0.040 0.000 1.038 86 T CA 0.599 62.736 62.100 0.061 0.000 1.144 86 T CB 0.108 69.000 68.868 0.040 0.000 0.866 86 T HN 0.188 nan 8.240 nan 0.000 0.434 87 L N 2.297 123.541 121.223 0.035 0.000 2.290 87 L HA 0.365 4.705 4.340 -0.000 0.000 0.284 87 L C -0.255 176.583 176.870 -0.054 0.000 1.078 87 L CA -0.431 54.405 54.840 -0.006 0.000 0.815 87 L CB 0.429 42.483 42.059 -0.008 0.000 1.162 87 L HN -0.093 nan 8.230 nan 0.000 0.435 88 K N 3.481 123.846 120.400 -0.057 0.000 2.126 88 K HA 0.537 4.857 4.320 -0.000 0.000 0.257 88 K C 0.311 176.847 176.600 -0.108 0.000 1.007 88 K CA -0.247 55.987 56.287 -0.089 0.000 0.928 88 K CB 0.653 33.121 32.500 -0.053 0.000 1.013 88 K HN 0.879 nan 8.250 nan 0.000 0.473 89 G N 1.085 109.806 108.800 -0.130 0.000 2.491 89 G HA2 0.131 4.091 3.960 -0.000 0.000 0.242 89 G HA3 0.131 4.091 3.960 -0.000 0.000 0.242 89 G C -0.605 174.250 174.900 -0.075 0.000 1.266 89 G CA -0.194 44.841 45.100 -0.108 0.000 0.844 89 G HN 0.493 nan 8.290 nan 0.000 0.571 90 R N 0.639 121.098 120.500 -0.067 0.000 2.584 90 R HA 0.301 4.641 4.340 -0.000 0.000 0.276 90 R C -0.713 175.546 176.300 -0.067 0.000 1.046 90 R CA -0.865 55.195 56.100 -0.066 0.000 0.906 90 R CB 1.781 32.038 30.300 -0.072 0.000 1.215 90 R HN 0.615 nan 8.270 nan 0.000 0.449 91 R N 5.394 125.853 120.500 -0.069 0.000 2.202 91 R HA 0.264 4.604 4.340 -0.000 0.000 0.334 91 R C -0.532 175.688 176.300 -0.133 0.000 1.036 91 R CA -0.374 55.682 56.100 -0.074 0.000 0.878 91 R CB 0.468 30.738 30.300 -0.051 0.000 1.067 91 R HN 0.522 nan 8.270 nan 0.000 0.457 92 L N 4.822 125.926 121.223 -0.198 0.000 2.455 92 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 92 L C -0.149 176.405 176.870 -0.528 0.000 1.174 92 L CA -0.410 54.187 54.840 -0.405 0.000 0.869 92 L CB 1.197 42.905 42.059 -0.586 0.000 1.130 92 L HN 0.365 nan 8.230 nan 0.000 0.474 93 V N 4.499 124.140 119.914 -0.455 0.000 2.368 93 V HA 0.185 4.305 4.120 -0.000 0.000 0.266 93 V C -0.150 175.715 176.094 -0.383 0.000 1.045 93 V CA -0.110 62.003 62.300 -0.312 0.000 0.899 93 V CB 0.205 31.935 31.823 -0.155 0.000 1.006 93 V HN 0.386 nan 8.190 nan 0.000 0.470 94 F N 3.242 123.189 119.950 -0.004 0.000 2.309 94 F HA 0.370 4.897 4.527 -0.000 0.000 0.366 94 F C 1.191 176.989 175.800 -0.003 0.000 1.104 94 F CA -0.407 57.591 58.000 -0.003 0.000 1.179 94 F CB 0.862 39.861 39.000 -0.003 0.000 1.437 94 F HN 0.488 nan 8.300 nan 0.000 0.528 95 D N 0.909 121.391 120.400 0.136 0.000 2.165 95 D HA -0.073 4.567 4.640 -0.000 0.000 0.213 95 D C 0.962 177.306 176.300 0.073 0.000 0.983 95 D CA 1.072 55.119 54.000 0.078 0.000 0.881 95 D CB 0.007 40.830 40.800 0.039 0.000 1.028 95 D HN 0.467 nan 8.370 nan 0.000 0.457 96 N N 0.000 118.741 118.700 0.068 0.000 1.763 96 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 96 N CA 0.000 53.078 53.050 0.047 0.000 0.885 96 N CB 0.000 38.512 38.487 0.042 0.000 1.341 96 N HN 0.000 nan 8.380 nan 0.000 0.667