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 3kla_1_F DATA FIRST_RESID 1 DATA SEQUENCE SLLMWITQL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.589 174.600 -0.018 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 L N 3.424 124.639 121.223 -0.013 0.000 2.473 2 L HA 0.319 4.659 4.340 0.000 0.000 0.268 2 L C 0.573 177.420 176.870 -0.038 0.000 1.215 2 L CA -0.803 54.025 54.840 -0.020 0.000 0.823 2 L CB 0.176 42.231 42.059 -0.006 0.000 1.099 2 L HN 0.643 nan 8.230 nan 0.000 0.483 3 L N 1.562 122.747 121.223 -0.064 0.000 2.543 3 L HA -0.144 4.196 4.340 0.000 0.000 0.285 3 L C 1.109 177.928 176.870 -0.086 0.000 1.236 3 L CA 0.981 55.749 54.840 -0.121 0.000 0.871 3 L CB 0.242 42.207 42.059 -0.155 0.000 1.121 3 L HN 0.641 nan 8.230 nan 0.000 0.501 4 M N 3.074 122.599 119.600 -0.125 0.000 2.175 4 M HA -0.039 4.441 4.480 0.000 0.000 0.264 4 M C -0.551 175.895 176.300 0.244 0.000 1.063 4 M CA 1.538 56.874 55.300 0.060 0.000 1.119 4 M CB 0.112 32.792 32.600 0.134 0.000 1.377 4 M HN 0.692 nan 8.290 nan 0.000 0.415 5 W N -2.193 119.107 121.300 -0.000 0.000 3.146 5 W HA 0.599 5.259 4.660 -0.000 0.000 0.319 5 W C -2.213 174.306 176.519 -0.000 0.000 1.258 5 W CA -1.452 55.893 57.345 -0.000 0.000 1.189 5 W CB 0.356 29.816 29.460 -0.000 0.000 1.412 5 W HN -0.271 nan 8.180 nan 0.000 0.567 6 I N 2.666 123.365 120.570 0.215 0.000 2.466 6 I HA 0.327 4.497 4.170 0.000 0.000 0.289 6 I C -0.112 176.134 176.117 0.215 0.000 1.026 6 I CA -0.691 60.669 61.300 0.101 0.000 1.078 6 I CB 2.241 40.267 38.000 0.044 0.000 1.249 6 I HN 0.529 nan 8.210 nan 0.000 0.429 7 T N 6.221 120.891 114.554 0.193 0.000 2.901 7 T HA 0.151 4.502 4.350 0.000 0.000 0.301 7 T C -0.021 174.740 174.700 0.102 0.000 1.012 7 T CA -0.211 62.003 62.100 0.190 0.000 1.135 7 T CB 0.563 69.536 68.868 0.175 0.000 0.936 7 T HN 0.517 nan 8.240 nan 0.000 0.539 8 Q N 1.869 121.719 119.800 0.084 0.000 2.421 8 Q HA 0.293 4.633 4.340 0.000 0.000 0.255 8 Q C 0.512 176.536 176.000 0.041 0.000 1.013 8 Q CA -0.330 55.504 55.803 0.052 0.000 0.895 8 Q CB 0.555 29.316 28.738 0.039 0.000 1.271 8 Q HN 0.536 nan 8.270 nan 0.000 0.460 9 L N 0.000 121.241 121.223 0.030 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.854 54.840 0.023 0.000 0.813 9 L CB 0.000 42.070 42.059 0.018 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502