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 1u00_1_P DATA FIRST_RESID 98 DATA SEQUENCE ELPPVKIHC 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 98 E HA 0.000 nan 4.350 nan 0.000 0.291 98 E C 0.000 176.597 176.600 -0.005 0.000 1.382 98 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 98 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 99 L N 2.771 123.991 121.223 -0.006 0.000 2.426 99 L HA 0.333 4.673 4.340 -0.000 0.000 0.271 99 L C -1.372 175.493 176.870 -0.008 0.000 1.169 99 L CA -1.279 53.557 54.840 -0.007 0.000 0.836 99 L CB -0.204 41.851 42.059 -0.007 0.000 1.112 99 L HN 0.326 nan 8.230 nan 0.000 0.465 100 P HA 0.375 nan 4.420 nan 0.000 0.277 100 P C -2.603 174.689 177.300 -0.014 0.000 1.271 100 P CA -1.210 61.883 63.100 -0.011 0.000 0.795 100 P CB -0.377 31.317 31.700 -0.010 0.000 1.101 101 P HA 0.177 nan 4.420 nan 0.000 0.272 101 P C -0.722 176.562 177.300 -0.027 0.000 1.230 101 P CA -0.111 62.975 63.100 -0.023 0.000 0.788 101 P CB 0.316 31.999 31.700 -0.028 0.000 0.949 102 V N 1.839 121.734 119.914 -0.032 0.000 2.513 102 V HA 0.258 4.378 4.120 -0.000 0.000 0.299 102 V C 0.501 176.560 176.094 -0.059 0.000 1.035 102 V CA -0.928 61.350 62.300 -0.036 0.000 0.889 102 V CB 1.500 33.306 31.823 -0.029 0.000 0.988 102 V HN 0.442 nan 8.190 nan 0.000 0.440 103 K N 2.488 122.845 120.400 -0.071 0.000 2.448 103 K HA 0.195 4.515 4.320 -0.000 0.000 0.278 103 K C 0.876 177.393 176.600 -0.139 0.000 1.009 103 K CA 0.143 56.354 56.287 -0.127 0.000 0.995 103 K CB 0.718 33.148 32.500 -0.117 0.000 0.917 103 K HN 0.642 nan 8.250 nan 0.000 0.481 104 I N 2.804 123.244 120.570 -0.218 0.000 3.251 104 I HA -0.113 4.057 4.170 -0.000 0.000 0.277 104 I C 0.107 176.179 176.117 -0.076 0.000 1.268 104 I CA 0.620 61.839 61.300 -0.135 0.000 1.449 104 I CB 0.025 37.964 38.000 -0.102 0.000 1.083 104 I HN 0.756 nan 8.210 nan 0.000 0.464 105 H N -2.364 116.706 119.070 -0.000 0.000 2.984 105 H HA 0.320 4.876 4.556 -0.000 0.000 0.277 105 H C 0.323 175.651 175.328 -0.000 0.000 1.502 105 H CA -1.119 54.929 56.048 -0.000 0.000 1.195 105 H CB -0.171 29.591 29.762 -0.000 0.000 1.866 105 H HN 0.086 nan 8.280 nan 0.000 0.594 106 C N 0.000 119.478 119.300 0.297 0.000 2.653 106 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 106 C CA 0.000 59.119 59.018 0.168 0.000 1.963 106 C CB 0.000 27.799 27.740 0.098 0.000 2.134 106 C HN 0.000 nan 8.230 nan 0.000 0.568