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_C 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 -0.019 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 2 L N 3.383 124.598 121.223 -0.015 0.000 2.464 2 L HA 0.356 4.697 4.340 0.000 0.000 0.264 2 L C 0.558 177.404 176.870 -0.040 0.000 1.199 2 L CA -0.829 53.998 54.840 -0.022 0.000 0.818 2 L CB 0.214 42.270 42.059 -0.006 0.000 1.102 2 L HN 0.667 nan 8.230 nan 0.000 0.473 3 L N 1.631 122.814 121.223 -0.066 0.000 2.543 3 L HA -0.150 4.190 4.340 0.000 0.000 0.285 3 L C 1.074 177.887 176.870 -0.095 0.000 1.236 3 L CA 0.787 55.552 54.840 -0.125 0.000 0.871 3 L CB 0.332 42.297 42.059 -0.157 0.000 1.121 3 L HN 0.642 nan 8.230 nan 0.000 0.501 4 M N 3.759 123.273 119.600 -0.142 0.000 2.213 4 M HA 0.005 4.486 4.480 0.000 0.000 0.263 4 M C -0.582 175.863 176.300 0.241 0.000 1.062 4 M CA 1.328 56.653 55.300 0.042 0.000 1.105 4 M CB -0.002 32.666 32.600 0.113 0.000 1.385 4 M HN 0.632 nan 8.290 nan 0.000 0.417 5 W N -0.922 120.378 121.300 -0.000 0.000 3.146 5 W HA 0.563 5.223 4.660 -0.000 0.000 0.319 5 W C -2.113 174.406 176.519 -0.000 0.000 1.258 5 W CA -2.052 55.293 57.345 -0.000 0.000 1.189 5 W CB 0.073 29.533 29.460 -0.000 0.000 1.412 5 W HN -0.105 nan 8.180 nan 0.000 0.567 6 I N 0.509 121.203 120.570 0.206 0.000 2.404 6 I HA 0.627 4.797 4.170 0.000 0.000 0.293 6 I C 0.084 176.347 176.117 0.244 0.000 0.992 6 I CA -1.328 60.047 61.300 0.124 0.000 1.149 6 I CB 1.133 39.164 38.000 0.052 0.000 1.315 6 I HN 0.423 nan 8.210 nan 0.000 0.446 7 T N 4.850 119.537 114.554 0.221 0.000 2.884 7 T HA 0.205 4.555 4.350 0.000 0.000 0.298 7 T C 0.220 174.984 174.700 0.107 0.000 0.998 7 T CA -0.202 62.018 62.100 0.200 0.000 1.124 7 T CB 0.274 69.253 68.868 0.185 0.000 0.931 7 T HN 0.620 nan 8.240 nan 0.000 0.531 8 Q N 1.853 121.702 119.800 0.083 0.000 2.421 8 Q HA 0.282 4.622 4.340 0.000 0.000 0.255 8 Q C 0.490 176.515 176.000 0.042 0.000 1.013 8 Q CA -0.340 55.494 55.803 0.052 0.000 0.895 8 Q CB 0.524 29.284 28.738 0.037 0.000 1.271 8 Q HN 0.533 nan 8.270 nan 0.000 0.460 9 L N 0.000 121.242 121.223 0.031 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 0.024 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