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 2w97_1_E DATA FIRST_RESID 621 DATA SEQUENCE KKRYDREFLL GFQ 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 621 K HA 0.000 nan 4.320 nan 0.000 0.191 621 K C 0.000 176.522 176.600 -0.130 0.000 0.988 621 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 621 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 622 K N 3.132 123.449 120.400 -0.139 0.000 2.278 622 K HA 0.202 4.521 4.320 -0.002 0.000 0.289 622 K C -0.956 175.441 176.600 -0.338 0.000 1.080 622 K CA 0.178 56.312 56.287 -0.254 0.000 0.934 622 K CB 0.448 32.855 32.500 -0.155 0.000 1.093 622 K HN 0.098 nan 8.250 nan 0.000 0.459 623 R N 3.194 123.416 120.500 -0.463 0.000 2.494 623 R HA 0.341 4.680 4.340 -0.002 0.000 0.305 623 R C -0.955 175.018 176.300 -0.545 0.000 0.959 623 R CA -0.839 55.050 56.100 -0.353 0.000 0.864 623 R CB 1.433 31.620 30.300 -0.189 0.000 1.159 623 R HN 0.425 nan 8.270 nan 0.000 0.446 624 Y N 1.274 121.546 120.300 -0.047 0.000 2.361 624 Y HA 0.113 4.668 4.550 0.008 0.000 0.337 624 Y C 0.471 176.391 175.900 0.033 0.000 0.965 624 Y CA -1.013 57.067 58.100 -0.034 0.000 1.091 624 Y CB 1.619 40.121 38.460 0.069 0.000 1.182 624 Y HN 0.615 nan 8.280 nan 0.000 0.450 625 D N 2.627 123.140 120.400 0.188 0.000 2.358 625 D HA 0.088 4.727 4.640 -0.002 0.000 0.244 625 D C 1.085 177.515 176.300 0.218 0.000 1.163 625 D CA -0.415 53.680 54.000 0.159 0.000 0.945 625 D CB 1.092 41.955 40.800 0.105 0.000 1.152 625 D HN 0.666 nan 8.370 nan 0.000 0.451 626 R N 0.453 121.043 120.500 0.149 0.000 2.096 626 R HA -0.194 4.145 4.340 -0.002 0.000 0.240 626 R C 1.895 178.280 176.300 0.143 0.000 1.139 626 R CA 1.803 57.980 56.100 0.128 0.000 0.952 626 R CB -0.023 30.328 30.300 0.085 0.000 0.854 626 R HN 0.604 nan 8.270 nan 0.000 0.436 627 E N -0.802 119.488 120.200 0.150 0.000 2.152 627 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 627 E C 1.663 178.370 176.600 0.178 0.000 0.983 627 E CA 0.897 57.376 56.400 0.132 0.000 0.818 627 E CB -0.117 29.649 29.700 0.111 0.000 0.758 627 E HN 0.283 nan 8.360 nan 0.000 0.467 628 F N 1.453 121.476 119.950 0.121 0.000 2.051 628 F HA -0.216 4.314 4.527 0.005 0.000 0.296 628 F C 1.920 177.867 175.800 0.246 0.000 1.122 628 F CA 1.445 59.556 58.000 0.187 0.000 1.201 628 F CB -0.192 38.947 39.000 0.231 0.000 0.978 628 F HN -0.082 nan 8.300 nan 0.000 0.472 629 L N -0.185 121.204 121.223 0.275 0.000 2.042 629 L HA -0.256 4.083 4.340 -0.002 0.000 0.210 629 L C 2.439 179.366 176.870 0.095 0.000 1.076 629 L CA 1.285 56.191 54.840 0.109 0.000 0.749 629 L CB -0.856 41.254 42.059 0.085 0.000 0.893 629 L HN 0.223 nan 8.230 nan 0.000 0.432 630 L N -0.423 120.847 121.223 0.078 0.000 2.275 630 L HA -0.086 4.253 4.340 -0.002 0.000 0.215 630 L C 2.561 179.432 176.870 0.002 0.000 1.119 630 L CA 0.854 55.718 54.840 0.041 0.000 0.790 630 L CB -0.865 41.216 42.059 0.036 0.000 0.919 630 L HN 0.304 nan 8.230 nan 0.000 0.443 631 G N -0.527 108.250 108.800 -0.039 0.000 2.448 631 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.219 631 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.219 631 G C 1.188 175.921 174.900 -0.279 0.000 1.127 631 G CA 0.249 45.240 45.100 -0.181 0.000 0.766 631 G HN 0.287 nan 8.290 nan 0.000 0.552 632 F N 0.675 120.490 119.950 -0.225 0.000 2.811 632 F HA 0.261 4.777 4.527 -0.017 0.000 0.301 632 F C 1.706 177.432 175.800 -0.123 0.000 1.151 632 F CA -0.237 57.646 58.000 -0.195 0.000 1.412 632 F CB 0.051 38.909 39.000 -0.237 0.000 1.113 632 F HN 0.135 nan 8.300 nan 0.000 0.579 633 Q N 0.000 119.823 119.800 0.038 0.000 0.000 633 Q HA 0.000 4.339 4.340 -0.002 0.000 0.000 633 Q CA 0.000 55.817 55.803 0.023 0.000 0.000 633 Q CB 0.000 28.743 28.738 0.008 0.000 0.000 633 Q HN 0.000 nan 8.270 nan 0.000 0.000