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 2p0w_1_Q DATA FIRST_RESID 6 DATA SEQUENCE GGKGLGKGGA KRHR 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.901 174.900 0.002 0.000 0.946 6 G CA 0.000 45.101 45.100 0.002 0.000 0.502 7 G N -0.259 108.542 108.800 0.002 0.000 2.594 7 G HA2 0.418 4.378 3.960 -0.000 0.000 0.243 7 G HA3 0.418 4.378 3.960 -0.000 0.000 0.243 7 G C 0.221 175.122 174.900 0.002 0.000 1.229 7 G CA -0.444 44.657 45.100 0.002 0.000 0.843 7 G HN 0.641 nan 8.290 nan 0.000 0.578 8 K N 0.690 121.091 120.400 0.002 0.000 2.320 8 K HA 0.223 4.543 4.320 -0.000 0.000 0.273 8 K C 1.320 177.920 176.600 0.001 0.000 1.146 8 K CA 1.203 57.491 56.287 0.001 0.000 1.144 8 K CB -0.134 32.367 32.500 0.001 0.000 0.878 8 K HN 1.022 nan 8.250 nan 0.000 0.458 9 G N 2.867 111.667 108.800 0.001 0.000 2.148 9 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 9 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 9 G C 0.025 174.926 174.900 0.001 0.000 0.981 9 G CA -0.237 44.863 45.100 0.001 0.000 0.670 9 G HN 0.505 nan 8.290 nan 0.000 0.528 10 L N 0.140 121.364 121.223 0.001 0.000 2.275 10 L HA 0.634 4.974 4.340 -0.000 0.000 0.288 10 L C 1.350 178.220 176.870 0.000 0.000 1.046 10 L CA 0.241 55.081 54.840 0.001 0.000 0.805 10 L CB 1.558 43.618 42.059 0.002 0.000 1.193 10 L HN 0.151 nan 8.230 nan 0.000 0.426 11 G N 2.062 110.862 108.800 -0.000 0.000 3.443 11 G HA2 0.134 4.094 3.960 -0.000 0.000 0.252 11 G HA3 0.134 4.094 3.960 -0.000 0.000 0.252 11 G C 0.654 175.553 174.900 -0.002 0.000 1.015 11 G CA -0.161 44.938 45.100 -0.001 0.000 0.891 11 G HN 0.509 nan 8.290 nan 0.000 0.510 12 K N 0.947 121.346 120.400 -0.001 0.000 2.972 12 K HA 0.222 4.542 4.320 -0.000 0.000 0.209 12 K C 1.222 177.821 176.600 -0.001 0.000 1.128 12 K CA -0.181 56.104 56.287 -0.003 0.000 1.024 12 K CB 1.236 33.733 32.500 -0.004 0.000 0.754 12 K HN 0.133 nan 8.250 nan 0.000 0.454 13 G N 0.216 109.016 108.800 0.001 0.000 3.141 13 G HA2 0.055 4.015 3.960 -0.000 0.000 0.218 13 G HA3 0.055 4.015 3.960 -0.000 0.000 0.218 13 G C 0.636 175.539 174.900 0.005 0.000 1.170 13 G CA -0.148 44.954 45.100 0.004 0.000 0.769 13 G HN 0.287 nan 8.290 nan 0.000 0.546 14 G N -0.192 108.609 108.800 0.003 0.000 2.653 14 G HA2 0.503 4.463 3.960 -0.000 0.000 0.265 14 G HA3 0.503 4.463 3.960 -0.000 0.000 0.265 14 G C 0.237 175.142 174.900 0.007 0.000 1.237 14 G CA 0.163 45.265 45.100 0.004 0.000 0.946 14 G HN 0.492 nan 8.290 nan 0.000 0.522 15 A N -0.213 122.613 122.820 0.011 0.000 2.388 15 A HA 0.482 4.802 4.320 -0.000 0.000 0.257 15 A C 0.649 178.221 177.584 -0.020 0.000 1.095 15 A CA -0.346 51.705 52.037 0.024 0.000 0.791 15 A CB 0.357 19.387 19.000 0.050 0.000 1.029 15 A HN 0.603 nan 8.150 nan 0.000 0.489 16 K N 0.649 121.017 120.400 -0.054 0.000 2.276 16 K HA 0.174 4.494 4.320 -0.000 0.000 0.259 16 K C 0.345 176.724 176.600 -0.367 0.000 1.001 16 K CA -0.139 56.023 56.287 -0.209 0.000 0.927 16 K CB 0.611 32.946 32.500 -0.274 0.000 0.969 16 K HN 0.731 nan 8.250 nan 0.000 0.490 17 R N 1.587 121.882 120.500 -0.342 0.000 2.349 17 R HA 0.127 4.467 4.340 -0.000 0.000 0.299 17 R C -0.891 175.170 176.300 -0.399 0.000 1.027 17 R CA -0.343 55.602 56.100 -0.258 0.000 0.958 17 R CB 0.460 30.688 30.300 -0.119 0.000 1.047 17 R HN 0.617 nan 8.270 nan 0.000 0.468 18 H N 3.455 122.525 119.070 -0.000 0.000 2.423 18 H HA 0.285 4.841 4.556 -0.000 0.000 0.237 18 H C -0.319 175.009 175.328 -0.000 0.000 1.391 18 H CA -0.637 55.411 56.048 -0.000 0.000 1.453 18 H CB 0.639 30.401 29.762 -0.000 0.000 1.484 18 H HN 0.413 nan 8.280 nan 0.000 0.505 19 R N 0.000 120.542 120.500 0.070 0.000 2.786 19 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 19 R CA 0.000 56.127 56.100 0.046 0.000 0.921 19 R CB 0.000 30.312 30.300 0.020 0.000 0.687 19 R HN 0.000 nan 8.270 nan 0.000 0.535