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 2x4o_1_F DATA FIRST_RESID 1 DATA SEQUENCE KLTPLCVTL 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 L N 1.273 122.496 121.223 -0.000 0.000 2.467 2 L HA 0.155 4.495 4.340 -0.000 0.000 0.270 2 L C 1.120 177.990 176.870 -0.000 0.000 1.205 2 L CA 0.107 54.947 54.840 -0.000 0.000 0.828 2 L CB 0.540 42.599 42.059 -0.000 0.000 1.101 2 L HN 0.616 8.846 8.230 -0.000 0.000 0.479 3 T N 1.340 115.894 114.554 -0.000 0.000 2.916 3 T HA 0.153 4.503 4.350 -0.000 0.000 0.303 3 T C -1.462 173.238 174.700 -0.000 0.000 1.025 3 T CA -1.026 61.074 62.100 -0.000 0.000 1.142 3 T CB 0.823 69.691 68.868 -0.000 0.000 0.947 3 T HN 0.443 8.683 8.240 -0.000 0.000 0.544 4 P HA 0.236 4.656 4.420 -0.000 0.000 0.240 4 P C 0.332 177.632 177.300 -0.000 0.000 1.190 4 P CA 0.146 63.246 63.100 -0.000 0.000 0.781 4 P CB 0.112 31.812 31.700 -0.000 0.000 0.931 5 L N -1.090 120.133 121.223 -0.000 0.000 2.456 5 L HA 0.101 4.441 4.340 -0.000 0.000 0.246 5 L C 0.217 177.087 176.870 -0.000 0.000 1.238 5 L CA -0.026 54.814 54.840 -0.000 0.000 0.826 5 L CB 0.022 42.081 42.059 -0.000 0.000 1.150 5 L HN -0.097 8.133 8.230 -0.000 0.000 0.514 6 C N 1.546 120.846 119.300 -0.000 0.000 3.445 6 C HA 0.305 4.765 4.460 -0.000 0.000 0.213 6 C C 0.113 175.103 174.990 -0.000 0.000 1.319 6 C CA -0.873 58.145 59.018 -0.000 0.000 1.402 6 C CB -0.057 27.683 27.740 -0.000 0.000 1.819 6 C HN 0.467 8.697 8.230 -0.000 0.000 0.491 7 V N 0.588 120.501 119.914 -0.000 0.000 2.649 7 V HA 0.845 4.965 4.120 -0.000 0.000 0.292 7 V C -0.023 176.072 176.094 -0.000 0.000 1.055 7 V CA 0.389 62.689 62.300 -0.000 0.000 1.023 7 V CB 1.673 33.496 31.823 -0.000 0.000 0.992 7 V HN 0.589 8.779 8.190 -0.000 0.000 0.480 8 T N 4.690 119.244 114.554 -0.000 0.000 2.952 8 T HA 0.561 4.911 4.350 -0.000 0.000 0.305 8 T C -0.513 174.187 174.700 -0.000 0.000 1.064 8 T CA -0.586 61.514 62.100 -0.000 0.000 1.008 8 T CB 1.177 70.045 68.868 -0.000 0.000 1.078 8 T HN 0.722 8.962 8.240 -0.000 0.000 0.459 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502