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 2kwo_1_B DATA FIRST_RESID 2 DATA SEQUENCE GRGKGGKGLG KGGAKRHRK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.975 3.960 0.026 0.000 0.244 2 G C 0.000 174.888 174.900 -0.020 0.000 0.946 2 G CA 0.000 45.107 45.100 0.011 0.000 0.502 3 R N -0.457 120.016 120.500 -0.045 0.000 1.024 3 R HA -0.255 4.052 4.340 -0.055 0.000 0.429 3 R C -0.878 175.409 176.300 -0.021 0.000 1.365 3 R CA 0.280 56.354 56.100 -0.043 0.000 1.302 3 R CB 0.208 30.482 30.300 -0.044 0.000 3.631 3 R HN -0.279 7.952 8.270 -0.064 0.000 0.508 4 G N 1.397 110.186 108.800 -0.019 0.000 2.582 4 G HA2 0.121 4.077 3.960 -0.007 0.000 0.232 4 G HA3 0.121 4.075 3.960 -0.010 0.000 0.232 4 G C -0.992 173.903 174.900 -0.009 0.000 1.458 4 G CA -0.713 44.381 45.100 -0.011 0.000 1.062 4 G HN 0.064 8.340 8.290 -0.025 0.000 0.566 5 K N 0.031 120.427 120.400 -0.007 0.000 2.380 5 K HA -0.219 4.098 4.320 -0.005 0.000 0.267 5 K C 0.596 177.192 176.600 -0.008 0.000 0.990 5 K CA 0.921 57.205 56.287 -0.006 0.000 0.946 5 K CB 0.314 32.811 32.500 -0.004 0.000 0.937 5 K HN 0.030 8.276 8.250 -0.006 0.000 0.491 6 G N 2.186 110.982 108.800 -0.007 0.000 3.784 6 G HA2 -0.038 3.918 3.960 -0.007 0.000 0.220 6 G HA3 -0.038 3.917 3.960 -0.009 0.000 0.220 6 G C -1.624 173.272 174.900 -0.006 0.000 0.895 6 G CA -0.521 44.574 45.100 -0.007 0.000 0.939 6 G HN 0.337 8.623 8.290 -0.005 0.000 0.708 7 G N 0.076 108.873 108.800 -0.005 0.000 2.404 7 G HA2 0.199 4.157 3.960 -0.004 0.000 0.253 7 G HA3 0.199 4.156 3.960 -0.005 0.000 0.253 7 G C -1.242 173.656 174.900 -0.003 0.000 1.253 7 G CA 0.099 45.197 45.100 -0.004 0.000 0.917 7 G HN -0.795 7.492 8.290 -0.005 0.000 0.480 8 K N -1.151 119.247 120.400 -0.003 0.000 2.399 8 K HA 0.182 4.501 4.320 -0.002 0.000 0.196 8 K C 0.256 176.855 176.600 -0.002 0.000 1.117 8 K CA -0.094 56.192 56.287 -0.002 0.000 0.965 8 K CB 0.777 33.277 32.500 -0.001 0.000 0.983 8 K HN 0.305 8.553 8.250 -0.003 0.000 0.531 9 G N -0.074 108.725 108.800 -0.003 0.000 2.373 9 G HA2 -0.097 3.861 3.960 -0.004 0.000 0.634 9 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.634 9 G C -1.514 173.384 174.900 -0.002 0.000 1.267 9 G CA -0.885 44.214 45.100 -0.002 0.000 1.008 9 G HN -0.692 7.596 8.290 -0.003 0.000 0.497 10 L N -3.750 117.472 121.223 -0.001 0.000 3.128 10 L HA 0.353 4.692 4.340 -0.001 0.000 0.277 10 L C 0.125 176.996 176.870 0.001 0.000 1.171 10 L CA 0.327 55.167 54.840 -0.000 0.000 1.008 10 L CB 0.643 42.702 42.059 -0.001 0.000 1.442 10 L HN 0.179 8.409 8.230 -0.001 0.000 0.584 11 G N -0.731 108.070 108.800 0.002 0.000 2.489 11 G HA2 0.235 4.197 3.960 0.003 0.000 0.327 11 G HA3 0.235 4.198 3.960 0.005 0.000 0.327 11 G C -0.231 174.671 174.900 0.003 0.000 1.189 11 G CA -0.597 44.505 45.100 0.003 0.000 0.962 11 G HN -0.442 7.849 8.290 0.002 0.000 0.486 12 K N 0.674 121.076 120.400 0.003 0.000 2.826 12 K HA 0.263 4.585 4.320 0.003 0.000 0.206 12 K C -0.583 176.019 176.600 0.003 0.000 1.116 12 K CA -0.434 55.855 56.287 0.003 0.000 1.045 12 K CB -0.277 32.225 32.500 0.002 0.000 0.758 12 K HN 0.238 8.490 8.250 0.004 0.000 0.465 13 G N -0.148 108.655 108.800 0.004 0.000 3.377 13 G HA2 0.187 4.150 3.960 0.004 0.000 0.182 13 G HA3 0.187 4.150 3.960 0.005 0.000 0.182 13 G C -0.853 174.050 174.900 0.005 0.000 1.166 13 G CA -0.022 45.081 45.100 0.004 0.000 0.771 13 G HN -0.136 8.157 8.290 0.005 0.000 0.701 14 G N -0.675 108.129 108.800 0.006 0.000 3.912 14 G HA2 -0.086 3.879 3.960 0.008 0.000 0.203 14 G HA3 -0.086 3.877 3.960 0.006 0.000 0.203 14 G C -0.512 174.393 174.900 0.008 0.000 1.112 14 G CA 0.238 45.342 45.100 0.007 0.000 0.871 14 G HN -0.042 8.251 8.290 0.006 0.000 0.549 15 A N 0.839 123.664 122.820 0.008 0.000 2.354 15 A HA 0.232 4.556 4.320 0.008 0.000 0.269 15 A C -0.441 177.151 177.584 0.012 0.000 1.109 15 A CA 0.089 52.131 52.037 0.009 0.000 0.800 15 A CB 0.347 19.351 19.000 0.007 0.000 1.045 15 A HN -0.488 7.666 8.150 0.007 0.000 0.489 16 K N -0.967 119.441 120.400 0.014 0.000 1.383 16 K HA -0.252 4.079 4.320 0.018 0.000 0.667 16 K C -1.745 174.873 176.600 0.030 0.000 2.564 16 K CA 0.657 56.956 56.287 0.021 0.000 1.862 16 K CB 0.491 33.004 32.500 0.022 0.000 2.791 16 K HN 0.205 8.461 8.250 0.010 0.000 0.165 17 R N -0.329 120.201 120.500 0.050 0.000 2.774 17 R HA 0.021 4.396 4.340 0.057 0.000 0.279 17 R C -2.019 174.375 176.300 0.156 0.000 1.022 17 R CA -0.537 55.607 56.100 0.073 0.000 0.855 17 R CB 1.435 31.771 30.300 0.059 0.000 1.279 17 R HN -0.001 8.301 8.270 0.053 0.000 0.485 18 H N -0.043 119.027 119.070 -0.000 0.000 3.750 18 H HA -0.147 4.513 4.556 -0.000 -0.104 0.291 18 H C -1.812 173.516 175.328 -0.000 0.000 0.758 18 H CA 0.446 56.494 56.048 -0.000 0.000 0.856 18 H CB 0.267 30.029 29.762 -0.000 0.000 1.390 18 H HN -0.018 8.362 8.280 0.115 -0.031 0.319 19 R N 3.897 124.283 120.500 -0.188 0.000 4.335 19 R HA 0.046 4.319 4.340 -0.111 0.000 0.050 19 R C -1.737 174.468 176.300 -0.158 0.000 0.766 19 R CA 0.399 56.422 56.100 -0.129 0.000 2.101 19 R CB 1.560 31.847 30.300 -0.021 0.000 1.383 19 R HN 0.239 8.374 8.270 -0.224 0.000 0.441 20 K N 0.000 120.336 120.400 -0.107 0.000 2.780 20 K HA 0.000 4.265 4.320 -0.092 0.000 0.191 20 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 20 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 20 K HN 0.000 8.202 8.250 -0.081 0.000 0.543