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 2ajw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSNPVcHL EHSNLcGGAA GG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.946 3.960 -0.023 0.000 0.244 1 G C 0.000 174.888 174.900 -0.020 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 2 c N 2.338 120.915 118.600 -0.039 0.000 2.401 2 c HA -0.300 4.253 4.570 -0.028 0.000 0.276 2 c C 1.785 175.878 174.090 0.006 0.000 1.233 2 c CA 2.456 58.766 56.329 -0.033 0.000 1.753 2 c CB -2.346 40.123 42.510 -0.069 0.000 2.029 2 c HN -0.068 8.007 8.230 -0.053 0.123 0.478 3 c N -1.309 117.281 118.600 -0.018 0.000 2.409 3 c HA -0.228 4.366 4.570 0.040 0.000 0.284 3 c C 1.442 175.597 174.090 0.108 0.000 1.354 3 c CA 1.663 58.015 56.329 0.038 0.000 1.787 3 c CB -1.573 40.938 42.510 0.001 0.000 1.900 3 c HN 0.133 8.323 8.230 -0.047 0.011 0.520 4 S N -0.155 115.580 115.700 0.058 0.000 2.382 4 S HA -0.241 4.262 4.470 0.055 0.000 0.228 4 S C 0.064 174.699 174.600 0.059 0.000 1.027 4 S CA 2.539 60.770 58.200 0.051 0.000 0.991 4 S CB 0.147 63.364 63.200 0.028 0.000 0.823 4 S HN -0.101 8.062 8.310 0.032 0.166 0.469 5 N N 2.114 120.853 118.700 0.065 0.000 2.422 5 N HA 0.373 5.144 4.740 0.051 0.000 0.264 5 N C -1.619 173.949 175.510 0.096 0.000 1.063 5 N CA -1.903 51.187 53.050 0.067 0.000 0.959 5 N CB -0.050 38.474 38.487 0.062 0.000 1.087 5 N HN -0.635 7.669 8.380 0.061 0.112 0.483 6 P HA -0.229 4.225 4.420 0.058 0.000 0.216 6 P C 1.031 178.377 177.300 0.078 0.000 1.153 6 P CA 2.578 65.713 63.100 0.059 0.000 0.858 6 P CB 0.204 31.917 31.700 0.021 0.000 0.789 7 V N -0.919 119.036 119.914 0.068 0.000 2.307 7 V HA -0.449 3.697 4.120 0.043 0.000 0.245 7 V C 2.134 178.289 176.094 0.100 0.000 1.045 7 V CA 3.768 66.106 62.300 0.063 0.000 1.024 7 V CB -0.673 31.180 31.823 0.049 0.000 0.651 7 V HN -0.156 8.060 8.190 0.058 0.009 0.449 8 c N 0.565 119.253 118.600 0.146 0.000 2.413 8 c HA -0.380 4.427 4.570 0.396 0.000 0.276 8 c C 2.240 176.461 174.090 0.219 0.000 1.248 8 c CA 3.103 59.579 56.329 0.244 0.000 1.742 8 c CB -2.512 40.100 42.510 0.170 0.000 2.017 8 c HN 0.058 8.361 8.230 0.121 0.000 0.481 9 H N 0.665 119.782 119.070 0.078 0.000 2.319 9 H HA -0.289 4.306 4.556 0.065 0.000 0.299 9 H C 1.752 177.102 175.328 0.037 0.000 1.092 9 H CA 3.570 59.651 56.048 0.055 0.000 1.302 9 H CB -0.079 29.703 29.762 0.032 0.000 1.373 9 H HN 0.006 8.424 8.280 0.240 0.006 0.497 10 L N -1.236 120.123 121.223 0.227 0.000 2.049 10 L HA -0.034 4.406 4.340 0.168 0.000 0.203 10 L C 2.520 179.403 176.870 0.021 0.000 1.074 10 L CA 2.341 57.252 54.840 0.119 0.000 0.749 10 L CB 0.143 42.231 42.059 0.050 0.000 0.907 10 L HN -0.629 7.715 8.230 0.191 0.000 0.439 11 E N -0.280 119.893 120.200 -0.045 0.000 2.118 11 E HA -0.330 3.911 4.350 -0.182 0.000 0.195 11 E C 1.113 177.467 176.600 -0.410 0.000 0.992 11 E CA 2.867 59.124 56.400 -0.239 0.000 0.804 11 E CB 0.244 29.759 29.700 -0.308 0.000 0.741 11 E HN 0.322 8.578 8.360 0.004 0.106 0.458 12 H N -1.667 117.412 119.070 0.015 0.000 2.476 12 H HA 0.509 5.141 4.556 -0.005 -0.080 0.256 12 H C -0.389 174.921 175.328 -0.029 0.000 1.321 12 H CA -2.016 54.027 56.048 -0.009 0.000 1.056 12 H CB -0.983 28.767 29.762 -0.020 0.000 1.643 12 H HN 0.068 8.225 8.280 0.008 0.128 0.541 13 S N 0.344 116.068 115.700 0.040 0.000 2.419 13 S HA -0.357 4.254 4.470 0.013 -0.133 0.235 13 S C 0.409 175.014 174.600 0.008 0.000 1.019 13 S CA 4.168 62.385 58.200 0.028 0.000 0.982 13 S CB 0.073 63.300 63.200 0.046 0.000 0.789 13 S HN -0.439 7.813 8.310 0.006 0.062 0.490 14 N N -0.395 118.321 118.700 0.025 0.000 2.166 14 N HA -0.267 4.479 4.740 0.011 0.000 0.186 14 N C 1.215 176.728 175.510 0.004 0.000 1.019 14 N CA 2.595 55.656 53.050 0.019 0.000 0.856 14 N CB -0.834 37.672 38.487 0.032 0.000 0.993 14 N HN 0.129 8.497 8.380 0.039 0.036 0.426 15 L N 0.003 121.233 121.223 0.010 0.000 2.049 15 L HA -0.052 4.274 4.340 -0.024 0.000 0.203 15 L C 1.520 178.345 176.870 -0.076 0.000 1.074 15 L CA 2.357 57.181 54.840 -0.026 0.000 0.749 15 L CB 0.368 42.411 42.059 -0.027 0.000 0.907 15 L HN -0.542 7.597 8.230 0.051 0.122 0.439 16 c N -2.994 115.523 118.600 -0.138 0.000 2.389 16 c HA 0.094 4.586 4.570 -0.248 -0.071 0.416 16 c C 0.159 174.123 174.090 -0.210 0.000 1.304 16 c CA 0.134 56.279 56.329 -0.306 0.000 1.675 16 c CB -2.926 39.130 42.510 -0.757 0.000 1.989 16 c HN -0.279 7.894 8.230 -0.096 0.000 0.591 17 G N -0.492 108.255 108.800 -0.087 0.000 5.540 17 G HA2 0.136 4.085 3.960 -0.019 0.000 0.197 17 G HA3 0.136 4.170 3.960 -0.011 -0.081 0.197 17 G C -0.979 173.911 174.900 -0.016 0.000 0.747 17 G CA 0.056 45.138 45.100 -0.030 0.000 0.706 17 G HN -0.325 7.789 8.290 -0.075 0.131 0.292 18 G N -0.760 108.026 108.800 -0.024 0.000 4.081 18 G HA2 -0.073 3.882 3.960 -0.009 0.000 0.192 18 G HA3 -0.073 3.881 3.960 -0.010 0.000 0.192 18 G C -1.147 173.742 174.900 -0.018 0.000 0.917 18 G CA 1.322 46.413 45.100 -0.014 0.000 0.915 18 G HN -0.706 7.562 8.290 -0.038 0.000 0.330 19 A N 0.630 123.435 122.820 -0.025 0.000 2.411 19 A HA 0.230 4.538 4.320 -0.020 0.000 0.251 19 A C -0.772 176.792 177.584 -0.032 0.000 1.317 19 A CA -0.754 51.268 52.037 -0.026 0.000 0.904 19 A CB -0.255 18.728 19.000 -0.027 0.000 0.993 19 A HN -0.408 7.724 8.150 -0.029 0.000 0.504 20 A N -4.490 118.310 122.820 -0.033 0.000 2.816 20 A HA -0.320 3.982 4.320 -0.030 0.000 0.270 20 A C 1.631 179.186 177.584 -0.047 0.000 1.413 20 A CA 0.103 52.120 52.037 -0.033 0.000 0.866 20 A CB -1.746 17.242 19.000 -0.021 0.000 1.032 20 A HN -0.041 7.971 8.150 -0.030 0.120 0.642 21 G N -3.634 105.123 108.800 -0.071 0.000 3.078 21 G HA2 -0.487 3.450 3.960 -0.123 0.000 0.227 21 G HA3 -0.487 3.417 3.960 -0.093 0.000 0.227 21 G C 0.113 174.974 174.900 -0.066 0.000 1.306 21 G CA 0.205 45.250 45.100 -0.091 0.000 0.841 21 G HN 0.553 8.683 8.290 -0.071 0.118 0.530 22 G N 0.000 108.772 108.800 -0.047 0.000 5.446 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.932 3.960 -0.046 0.000 0.244 22 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 22 G HN 0.000 8.171 8.290 -0.041 0.094 0.925