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 1r5v_1_F DATA FIRST_RESID 2 DATA SEQUENCE ADLIAYPKAA TKF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 D N 0.701 121.106 120.400 0.009 0.000 2.313 3 D HA 0.483 5.123 4.640 -0.000 0.000 0.247 3 D C -0.024 176.284 176.300 0.014 0.000 1.094 3 D CA -0.017 53.989 54.000 0.010 0.000 0.925 3 D CB 0.992 41.796 40.800 0.008 0.000 1.188 3 D HN 0.389 nan 8.370 nan 0.000 0.430 4 L N 3.380 124.613 121.223 0.017 0.000 2.319 4 L HA 0.328 4.668 4.340 -0.000 0.000 0.280 4 L C -0.333 176.556 176.870 0.031 0.000 1.099 4 L CA -0.007 54.849 54.840 0.026 0.000 0.828 4 L CB 0.408 42.484 42.059 0.028 0.000 1.150 4 L HN 0.379 nan 8.230 nan 0.000 0.442 5 I N 5.012 125.608 120.570 0.043 0.000 2.496 5 I HA 0.253 4.423 4.170 -0.000 0.000 0.285 5 I C 0.726 176.891 176.117 0.079 0.000 1.080 5 I CA -0.055 61.276 61.300 0.052 0.000 1.404 5 I CB 0.957 38.990 38.000 0.054 0.000 1.403 5 I HN 0.758 nan 8.210 nan 0.000 0.539 6 A N 6.908 129.758 122.820 0.050 0.000 2.271 6 A HA 0.651 4.971 4.320 -0.000 0.000 0.288 6 A C -0.913 176.719 177.584 0.080 0.000 1.094 6 A CA -0.210 51.837 52.037 0.017 0.000 0.828 6 A CB 0.616 19.587 19.000 -0.049 0.000 1.091 6 A HN 0.691 nan 8.150 nan 0.000 0.493 7 Y N -0.248 120.049 120.300 -0.005 0.000 2.524 7 Y HA 0.742 5.292 4.550 -0.000 0.000 0.347 7 Y C -2.736 173.159 175.900 -0.007 0.000 1.005 7 Y CA -2.933 55.163 58.100 -0.006 0.000 1.025 7 Y CB 0.668 39.125 38.460 -0.006 0.000 1.275 7 Y HN 0.516 nan 8.280 nan 0.000 0.460 8 P HA 0.191 nan 4.420 nan 0.000 0.276 8 P C -1.017 176.321 177.300 0.064 0.000 1.230 8 P CA -0.419 62.677 63.100 -0.007 0.000 0.776 8 P CB 1.282 33.000 31.700 0.030 0.000 0.888 9 K N 1.491 121.865 120.400 -0.043 0.000 2.326 9 K HA 0.402 4.722 4.320 -0.000 0.000 0.275 9 K C 0.333 176.972 176.600 0.066 0.000 1.018 9 K CA -0.238 56.077 56.287 0.047 0.000 0.962 9 K CB 0.767 33.252 32.500 -0.025 0.000 0.953 9 K HN 0.600 nan 8.250 nan 0.000 0.475 10 A N 1.707 124.583 122.820 0.092 0.000 2.363 10 A HA 0.556 4.876 4.320 -0.000 0.000 0.270 10 A C -0.132 177.456 177.584 0.006 0.000 1.121 10 A CA -0.424 51.638 52.037 0.042 0.000 0.800 10 A CB 0.464 19.488 19.000 0.040 0.000 1.052 10 A HN 0.702 nan 8.150 nan 0.000 0.493 11 A N 2.054 124.860 122.820 -0.023 0.000 2.312 11 A HA 0.686 5.006 4.320 -0.000 0.000 0.328 11 A C 0.398 177.927 177.584 -0.092 0.000 1.158 11 A CA -0.358 51.645 52.037 -0.057 0.000 0.821 11 A CB 0.412 19.372 19.000 -0.067 0.000 1.170 11 A HN 0.775 nan 8.150 nan 0.000 0.490 12 T N 2.479 116.952 114.554 -0.135 0.000 2.856 12 T HA 0.391 4.741 4.350 -0.000 0.000 0.292 12 T C 0.068 174.523 174.700 -0.407 0.000 0.980 12 T CA -0.063 61.916 62.100 -0.201 0.000 1.091 12 T CB 0.506 69.281 68.868 -0.155 0.000 0.936 12 T HN 0.622 nan 8.240 nan 0.000 0.503 13 K N 1.770 121.943 120.400 -0.378 0.000 2.238 13 K HA 0.738 5.058 4.320 -0.000 0.000 0.239 13 K C -0.886 175.413 176.600 -0.501 0.000 0.987 13 K CA -0.699 55.306 56.287 -0.471 0.000 0.857 13 K CB 1.551 33.934 32.500 -0.194 0.000 1.154 13 K HN 0.463 nan 8.250 nan 0.000 0.439 14 F N 0.000 119.953 119.950 0.004 0.000 0.000 14 F HA 0.000 4.527 4.527 0.000 0.000 0.000 14 F CA 0.000 58.002 58.000 0.004 0.000 0.000 14 F CB 0.000 39.002 39.000 0.003 0.000 0.000 14 F HN 0.000 nan 8.300 nan 0.000 0.000