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 3b71_1_F DATA FIRST_RESID 408 DATA SEQUENCE SQIKRLLSE 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 408 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 408 S C 0.000 174.600 174.600 -0.000 0.000 1.055 408 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 408 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 409 Q N 1.198 120.998 119.800 -0.000 0.000 2.250 409 Q HA 0.235 4.575 4.340 -0.000 0.000 0.200 409 Q C 2.099 178.099 176.000 -0.000 0.000 0.941 409 Q CA 0.996 56.799 55.803 -0.000 0.000 0.872 409 Q CB -0.065 28.673 28.738 -0.000 0.000 0.965 409 Q HN 0.752 9.022 8.270 -0.000 0.000 0.480 410 I N 0.747 121.317 120.570 -0.000 0.000 2.113 410 I HA -0.427 3.743 4.170 -0.000 0.000 0.242 410 I C 1.689 177.806 176.117 -0.000 0.000 1.057 410 I CA 1.819 63.119 61.300 -0.000 0.000 1.314 410 I CB -0.064 37.936 38.000 -0.000 0.000 1.022 410 I HN 0.065 8.275 8.210 -0.000 0.000 0.408 411 K N 0.270 120.670 120.400 -0.000 0.000 2.147 411 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 411 K C 2.320 178.920 176.600 -0.000 0.000 1.049 411 K CA 1.607 57.894 56.287 -0.000 0.000 0.936 411 K CB -0.180 32.320 32.500 -0.000 0.000 0.722 411 K HN 0.483 8.733 8.250 -0.000 0.000 0.446 412 R N 0.572 121.072 120.500 -0.000 0.000 2.062 412 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 412 R C 2.442 178.742 176.300 -0.000 0.000 1.128 412 R CA 0.966 57.066 56.100 -0.000 0.000 0.960 412 R CB -0.345 29.955 30.300 -0.000 0.000 0.855 412 R HN 0.111 8.381 8.270 -0.000 0.000 0.432 413 L N 0.998 122.221 121.223 -0.000 0.000 2.056 413 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 413 L C 1.566 178.436 176.870 -0.000 0.000 1.078 413 L CA 1.614 56.454 54.840 -0.000 0.000 0.749 413 L CB -0.140 41.919 42.059 -0.000 0.000 0.901 413 L HN 0.106 8.336 8.230 -0.000 0.000 0.433 414 L N -0.254 120.969 121.223 -0.000 0.000 2.675 414 L HA 0.050 4.390 4.340 -0.000 0.000 0.239 414 L C 1.254 178.124 176.870 -0.000 0.000 1.151 414 L CA 0.732 55.572 54.840 -0.000 0.000 0.905 414 L CB -0.665 41.394 42.059 -0.000 0.000 1.057 414 L HN 0.590 8.820 8.230 -0.000 0.000 0.435 415 S N -3.923 111.777 115.700 -0.000 0.000 2.615 415 S HA 0.068 4.538 4.470 -0.000 0.000 0.277 415 S C 0.376 174.976 174.600 -0.000 0.000 1.068 415 S CA -0.631 57.569 58.200 -0.000 0.000 1.315 415 S CB 0.369 63.569 63.200 -0.000 0.000 1.193 415 S HN 0.365 8.675 8.310 -0.000 0.000 0.656 416 E N 0.000 120.200 120.200 -0.000 0.000 2.725 416 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 416 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 416 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 416 E HN 0.000 8.360 8.360 -0.000 0.000 0.440