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 2a2x_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.891 109.699 108.800 0.013 0.000 2.212 2 G HA2 -0.136 3.825 3.960 0.000 0.000 0.266 2 G HA3 -0.136 3.825 3.960 0.000 0.000 0.266 2 G C -0.445 174.468 174.900 0.020 0.000 0.978 2 G CA 0.623 45.731 45.100 0.012 0.000 0.632 2 G HN 1.309 nan 8.290 nan 0.000 0.537 3 L N 1.592 122.831 121.223 0.027 0.000 2.264 3 L HA 0.498 4.838 4.340 0.000 0.000 0.287 3 L C 1.002 177.905 176.870 0.055 0.000 1.039 3 L CA -0.795 54.069 54.840 0.039 0.000 0.829 3 L CB 0.916 42.994 42.059 0.031 0.000 1.211 3 L HN 0.203 nan 8.230 nan 0.000 0.427 4 R N 4.735 125.287 120.500 0.086 0.000 2.442 4 R HA 0.135 4.475 4.340 0.000 0.000 0.291 4 R C -1.328 175.041 176.300 0.115 0.000 1.069 4 R CA -1.340 54.836 56.100 0.127 0.000 1.022 4 R CB 0.427 30.860 30.300 0.221 0.000 0.976 4 R HN 0.349 nan 8.270 nan 0.000 0.443 5 P HA -0.178 nan 4.420 nan 0.000 0.216 5 P C 0.653 177.941 177.300 -0.020 0.000 1.153 5 P CA 1.365 64.480 63.100 0.026 0.000 0.858 5 P CB 0.211 31.921 31.700 0.016 0.000 0.789 6 L N -3.876 117.318 121.223 -0.048 0.000 2.591 6 L HA 0.102 4.443 4.340 0.000 0.000 0.228 6 L C 1.123 177.607 176.870 -0.642 0.000 1.133 6 L CA 0.475 55.123 54.840 -0.320 0.000 0.880 6 L CB -0.228 41.583 42.059 -0.413 0.000 1.033 6 L HN -0.014 nan 8.230 nan 0.000 0.450 7 F N -1.077 118.873 119.950 -0.000 0.000 1.948 7 F HA 0.121 4.648 4.527 -0.000 0.000 0.221 7 F C 2.086 177.886 175.800 -0.000 0.000 1.234 7 F CA -0.366 57.634 58.000 -0.000 0.000 1.301 7 F CB -0.236 38.764 39.000 -0.000 0.000 1.848 7 F HN -0.315 nan 8.300 nan 0.000 0.260 8 E N 1.216 121.550 120.200 0.224 0.000 2.114 8 E HA -0.211 4.140 4.350 0.000 0.000 0.199 8 E C 1.558 178.198 176.600 0.066 0.000 1.008 8 E CA 1.712 58.180 56.400 0.112 0.000 0.810 8 E CB -0.317 29.433 29.700 0.083 0.000 0.739 8 E HN 0.260 nan 8.360 nan 0.000 0.456 9 K N 0.068 120.501 120.400 0.054 0.000 2.574 9 K HA -0.031 4.289 4.320 0.000 0.000 0.193 9 K C 0.769 177.373 176.600 0.007 0.000 1.035 9 K CA 0.706 57.007 56.287 0.025 0.000 0.982 9 K CB 0.173 32.683 32.500 0.017 0.000 0.795 9 K HN 0.045 nan 8.250 nan 0.000 0.491 10 K N -0.714 119.688 120.400 0.005 0.000 2.520 10 K HA 0.161 4.481 4.320 0.000 0.000 0.206 10 K C -0.109 176.492 176.600 0.001 0.000 1.122 10 K CA -0.013 56.266 56.287 -0.014 0.000 1.045 10 K CB 1.227 33.695 32.500 -0.055 0.000 0.932 10 K HN -0.162 nan 8.250 nan 0.000 0.571 11 S N 0.937 116.653 115.700 0.027 0.000 3.476 11 S HA -0.137 4.333 4.470 0.000 0.000 0.309 11 S C -0.180 174.451 174.600 0.052 0.000 1.222 11 S CA 0.528 58.751 58.200 0.037 0.000 0.922 11 S CB -0.805 62.408 63.200 0.022 0.000 1.023 11 S HN 0.173 nan 8.310 nan 0.000 0.591 12 L N 1.388 122.654 121.223 0.071 0.000 2.360 12 L HA 0.624 4.964 4.340 0.000 0.000 0.271 12 L C 0.883 177.904 176.870 0.250 0.000 1.057 12 L CA 0.186 55.090 54.840 0.107 0.000 0.803 12 L CB 0.867 42.935 42.059 0.015 0.000 1.207 12 L HN 0.233 nan 8.230 nan 0.000 0.445 13 E N 0.165 120.509 120.200 0.239 0.000 2.639 13 E HA 0.851 5.202 4.350 0.000 0.000 0.219 13 E C -0.595 176.139 176.600 0.223 0.000 0.800 13 E CA -0.824 55.695 56.400 0.198 0.000 1.002 13 E CB 1.130 30.878 29.700 0.080 0.000 1.621 13 E HN 0.677 nan 8.360 nan 0.000 0.396 14 G N -0.170 108.627 108.800 -0.004 0.000 2.479 14 G HA2 0.099 4.059 3.960 0.000 0.000 0.686 14 G HA3 0.099 4.059 3.960 0.000 0.000 0.686 14 G C -1.271 173.627 174.900 -0.004 0.000 1.295 14 G CA -0.396 44.701 45.100 -0.004 0.000 0.922 14 G HN 0.397 nan 8.290 nan 0.000 0.582 15 R N 0.000 120.497 120.500 -0.005 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 15 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535