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_E 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 0.660 121.065 120.400 0.009 0.000 2.313 3 D HA 0.481 5.121 4.640 -0.000 0.000 0.247 3 D C -0.014 176.294 176.300 0.014 0.000 1.094 3 D CA -0.001 54.005 54.000 0.010 0.000 0.925 3 D CB 0.970 41.775 40.800 0.008 0.000 1.188 3 D HN 0.381 nan 8.370 nan 0.000 0.430 4 L N 3.270 124.503 121.223 0.017 0.000 2.319 4 L HA 0.331 4.671 4.340 -0.000 0.000 0.280 4 L C -0.331 176.558 176.870 0.031 0.000 1.099 4 L CA -0.003 54.852 54.840 0.026 0.000 0.828 4 L CB 0.464 42.540 42.059 0.028 0.000 1.150 4 L HN 0.378 nan 8.230 nan 0.000 0.442 5 I N 4.888 125.485 120.570 0.044 0.000 2.496 5 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 5 I C 0.682 176.847 176.117 0.079 0.000 1.080 5 I CA -0.073 61.258 61.300 0.052 0.000 1.404 5 I CB 1.042 39.075 38.000 0.055 0.000 1.403 5 I HN 0.758 nan 8.210 nan 0.000 0.539 6 A N 6.820 129.670 122.820 0.050 0.000 2.271 6 A HA 0.661 4.981 4.320 -0.000 0.000 0.288 6 A C -0.943 176.687 177.584 0.077 0.000 1.094 6 A CA -0.211 51.836 52.037 0.017 0.000 0.828 6 A CB 0.628 19.599 19.000 -0.049 0.000 1.091 6 A HN 0.690 nan 8.150 nan 0.000 0.493 7 Y N -0.232 120.065 120.300 -0.005 0.000 2.524 7 Y HA 0.741 5.291 4.550 -0.000 0.000 0.347 7 Y C -2.736 173.160 175.900 -0.007 0.000 1.005 7 Y CA -2.904 55.193 58.100 -0.006 0.000 1.025 7 Y CB 0.682 39.139 38.460 -0.006 0.000 1.275 7 Y HN 0.521 nan 8.280 nan 0.000 0.460 8 P HA 0.188 nan 4.420 nan 0.000 0.276 8 P C -1.018 176.315 177.300 0.054 0.000 1.230 8 P CA -0.410 62.678 63.100 -0.019 0.000 0.776 8 P CB 1.291 33.007 31.700 0.026 0.000 0.888 9 K N 1.479 121.848 120.400 -0.051 0.000 2.326 9 K HA 0.412 4.732 4.320 -0.000 0.000 0.275 9 K C 0.325 176.965 176.600 0.066 0.000 1.018 9 K CA -0.254 56.060 56.287 0.045 0.000 0.962 9 K CB 0.813 33.296 32.500 -0.027 0.000 0.953 9 K HN 0.601 nan 8.250 nan 0.000 0.475 10 A N 1.700 124.577 122.820 0.094 0.000 2.331 10 A HA 0.564 4.884 4.320 -0.000 0.000 0.283 10 A C -0.130 177.458 177.584 0.007 0.000 1.142 10 A CA -0.420 51.643 52.037 0.043 0.000 0.812 10 A CB 0.477 19.501 19.000 0.041 0.000 1.074 10 A HN 0.704 nan 8.150 nan 0.000 0.497 11 A N 1.948 124.755 122.820 -0.022 0.000 2.312 11 A HA 0.694 5.014 4.320 -0.000 0.000 0.328 11 A C 0.400 177.931 177.584 -0.089 0.000 1.158 11 A CA -0.359 51.646 52.037 -0.054 0.000 0.821 11 A CB 0.425 19.385 19.000 -0.066 0.000 1.170 11 A HN 0.777 nan 8.150 nan 0.000 0.490 12 T N 2.342 116.818 114.554 -0.130 0.000 2.889 12 T HA 0.397 4.747 4.350 -0.000 0.000 0.291 12 T C 0.068 174.533 174.700 -0.393 0.000 0.995 12 T CA -0.109 61.876 62.100 -0.192 0.000 1.092 12 T CB 0.551 69.333 68.868 -0.143 0.000 0.954 12 T HN 0.621 nan 8.240 nan 0.000 0.506 13 K N 1.684 121.863 120.400 -0.367 0.000 2.258 13 K HA 0.737 5.057 4.320 -0.000 0.000 0.236 13 K C -0.874 175.412 176.600 -0.522 0.000 1.008 13 K CA -0.694 55.309 56.287 -0.474 0.000 0.869 13 K CB 1.503 33.881 32.500 -0.202 0.000 1.171 13 K HN 0.462 nan 8.250 nan 0.000 0.447 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