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 2zvk_1_W DATA FIRST_RESID 700 DATA SEQUENCE GMQTLESFFK P 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 700 G HA2 0.000 nan 3.960 nan 0.000 0.244 700 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 700 G C 0.000 174.910 174.900 0.017 0.000 0.946 700 G CA 0.000 45.107 45.100 0.011 0.000 0.502 701 M N -0.216 119.397 119.600 0.021 0.000 2.667 701 M HA 0.648 5.128 4.480 -0.000 0.000 0.286 701 M C -0.778 175.549 176.300 0.044 0.000 1.270 701 M CA -0.983 54.337 55.300 0.033 0.000 0.826 701 M CB 2.184 34.800 32.600 0.025 0.000 1.743 701 M HN 0.065 nan 8.290 nan 0.000 0.460 702 Q N 0.885 120.731 119.800 0.077 0.000 2.399 702 Q HA 0.608 4.948 4.340 -0.000 0.000 0.276 702 Q C -1.091 174.980 176.000 0.117 0.000 1.098 702 Q CA -0.714 55.144 55.803 0.092 0.000 0.827 702 Q CB 2.432 31.247 28.738 0.129 0.000 1.386 702 Q HN 0.800 nan 8.270 nan 0.000 0.443 703 T N 0.024 114.631 114.554 0.089 0.000 2.904 703 T HA 0.269 4.619 4.350 -0.000 0.000 0.290 703 T C 1.166 175.954 174.700 0.147 0.000 1.018 703 T CA -0.616 61.537 62.100 0.088 0.000 1.075 703 T CB 0.545 69.442 68.868 0.049 0.000 0.986 703 T HN 0.673 nan 8.240 nan 0.000 0.523 704 L N 0.839 122.142 121.223 0.133 0.000 2.376 704 L HA -0.009 4.331 4.340 -0.000 0.000 0.219 704 L C 2.640 179.598 176.870 0.147 0.000 1.133 704 L CA 0.954 55.890 54.840 0.160 0.000 0.816 704 L CB -0.583 41.561 42.059 0.142 0.000 0.933 704 L HN 0.795 nan 8.230 nan 0.000 0.449 705 E N -0.325 119.939 120.200 0.107 0.000 2.209 705 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 705 E C 2.157 178.760 176.600 0.005 0.000 0.993 705 E CA 1.284 57.727 56.400 0.073 0.000 0.819 705 E CB -0.149 29.580 29.700 0.048 0.000 0.745 705 E HN 0.365 nan 8.360 nan 0.000 0.477 706 S N 0.118 115.789 115.700 -0.048 0.000 2.400 706 S HA -0.108 4.362 4.470 -0.000 0.000 0.232 706 S C 1.358 175.727 174.600 -0.385 0.000 1.025 706 S CA 1.124 59.169 58.200 -0.259 0.000 0.993 706 S CB -0.110 62.822 63.200 -0.446 0.000 0.808 706 S HN 0.252 nan 8.310 nan 0.000 0.478 707 F N -0.975 118.844 119.950 -0.219 0.000 2.637 707 F HA 0.415 4.942 4.527 -0.000 0.000 0.284 707 F C 0.079 175.657 175.800 -0.370 0.000 1.105 707 F CA -0.303 57.460 58.000 -0.395 0.000 1.356 707 F CB 0.377 38.931 39.000 -0.744 0.000 1.096 707 F HN 0.014 nan 8.300 nan 0.000 0.616 708 F N 0.657 120.720 119.950 0.190 0.000 2.522 708 F HA 0.500 5.027 4.527 -0.000 0.000 0.324 708 F C 0.040 175.876 175.800 0.060 0.000 1.077 708 F CA -1.874 56.188 58.000 0.103 0.000 0.944 708 F CB 1.117 40.168 39.000 0.084 0.000 1.175 708 F HN -0.433 nan 8.300 nan 0.000 0.468 709 K N 3.116 123.659 120.400 0.238 0.000 2.258 709 K HA 0.460 4.780 4.320 -0.000 0.000 0.284 709 K C -1.989 174.677 176.600 0.110 0.000 1.051 709 K CA -1.191 55.172 56.287 0.127 0.000 0.923 709 K CB 0.228 32.782 32.500 0.091 0.000 1.046 709 K HN 0.334 nan 8.250 nan 0.000 0.474 710 P HA 0.000 nan 4.420 nan 0.000 0.000 710 P CA 0.000 63.137 63.100 0.062 0.000 0.000 710 P CB 0.000 31.726 31.700 0.044 0.000 0.000