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 2pjv_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVGIGALFLG FLGAAGSTVG AASG 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 A HA 0.000 4.328 4.320 0.013 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 V N 2.530 122.457 119.914 0.021 0.000 4.178 2 V HA 0.172 4.303 4.120 0.019 0.000 0.173 2 V C 1.114 177.220 176.094 0.019 0.000 1.265 2 V CA 1.001 63.312 62.300 0.017 0.000 1.269 2 V CB 1.322 33.149 31.823 0.007 0.000 1.466 2 V HN 0.714 8.916 8.190 0.020 0.000 0.573 3 G N 1.648 110.456 108.800 0.014 0.000 3.056 3 G HA2 -0.019 3.945 3.960 0.007 0.000 0.175 3 G HA3 -0.019 3.945 3.960 0.005 0.000 0.175 3 G C 1.151 176.067 174.900 0.025 0.000 1.894 3 G CA 0.332 45.439 45.100 0.011 0.000 0.910 3 G HN -0.320 7.976 8.290 0.010 0.000 0.462 4 I N 1.793 122.380 120.570 0.029 0.000 2.335 4 I HA -0.204 3.994 4.170 0.047 0.000 0.251 4 I C 2.508 178.704 176.117 0.132 0.000 1.129 4 I CA 1.752 63.091 61.300 0.064 0.000 1.402 4 I CB -0.921 37.116 38.000 0.062 0.000 1.069 4 I HN 0.240 8.459 8.210 0.016 0.000 0.424 5 G N -0.828 108.021 108.800 0.083 0.000 2.422 5 G HA2 -0.244 3.783 3.960 0.112 0.000 0.218 5 G HA3 -0.244 3.727 3.960 0.019 0.000 0.218 5 G C 0.914 175.900 174.900 0.143 0.000 1.140 5 G CA 1.798 46.953 45.100 0.091 0.000 0.775 5 G HN 0.328 8.611 8.290 0.040 0.031 0.545 6 A N 1.664 124.544 122.820 0.100 0.000 1.969 6 A HA -0.168 4.211 4.320 0.098 0.000 0.218 6 A C 1.532 179.197 177.584 0.134 0.000 1.169 6 A CA 2.859 54.955 52.037 0.099 0.000 0.635 6 A CB -0.606 18.433 19.000 0.064 0.000 0.810 6 A HN -0.113 7.927 8.150 0.075 0.155 0.445 7 L N -3.413 117.891 121.223 0.135 0.000 2.093 7 L HA -0.363 4.151 4.340 0.206 -0.050 0.208 7 L C 1.987 178.982 176.870 0.209 0.000 1.085 7 L CA 2.510 57.444 54.840 0.157 0.000 0.755 7 L CB -0.506 41.569 42.059 0.026 0.000 0.904 7 L HN -0.903 7.290 8.230 0.113 0.105 0.435 8 F N 0.221 120.215 119.950 0.074 0.000 2.113 8 F HA -0.358 4.218 4.527 0.080 0.000 0.297 8 F C 2.248 178.086 175.800 0.063 0.000 1.103 8 F CA 4.446 62.486 58.000 0.067 0.000 1.248 8 F CB 0.412 39.435 39.000 0.038 0.000 0.999 8 F HN 0.054 8.382 8.300 0.339 0.175 0.475 9 L N -2.778 118.632 121.223 0.311 0.000 2.109 9 L HA -0.121 4.337 4.340 0.197 0.000 0.207 9 L C 1.319 178.259 176.870 0.117 0.000 1.086 9 L CA 2.412 57.365 54.840 0.189 0.000 0.760 9 L CB -0.028 42.118 42.059 0.145 0.000 0.910 9 L HN 0.073 8.496 8.230 0.321 0.000 0.437 10 G N -2.471 106.407 108.800 0.131 0.000 2.724 10 G HA2 -0.119 3.886 3.960 0.074 0.000 0.217 10 G HA3 -0.119 4.022 3.960 0.122 -0.107 0.217 10 G C 0.621 175.589 174.900 0.113 0.000 1.251 10 G CA 1.454 46.620 45.100 0.109 0.000 0.867 10 G HN -0.509 7.689 8.290 0.167 0.191 0.590 11 F N 4.225 124.173 119.950 -0.002 0.000 2.102 11 F HA -0.188 4.330 4.527 -0.015 0.000 0.298 11 F C 1.326 177.097 175.800 -0.049 0.000 1.105 11 F CA 2.923 60.910 58.000 -0.021 0.000 1.239 11 F CB 0.506 39.496 39.000 -0.017 0.000 0.991 11 F HN -0.970 7.412 8.300 0.301 0.098 0.474 12 L N -2.048 119.239 121.223 0.106 0.000 2.056 12 L HA -0.218 4.075 4.340 -0.078 0.000 0.207 12 L C 0.844 177.661 176.870 -0.089 0.000 1.078 12 L CA 2.900 57.707 54.840 -0.055 0.000 0.749 12 L CB -0.293 41.656 42.059 -0.183 0.000 0.901 12 L HN 0.387 8.627 8.230 0.201 0.111 0.433 13 G N -4.141 104.636 108.800 -0.039 0.000 2.422 13 G HA2 -0.224 3.716 3.960 -0.033 0.000 0.218 13 G HA3 -0.224 3.927 3.960 0.005 -0.188 0.218 13 G C 1.530 176.399 174.900 -0.051 0.000 1.140 13 G CA 1.205 46.289 45.100 -0.028 0.000 0.775 13 G HN -0.653 7.640 8.290 0.005 0.000 0.545 14 A N 2.245 125.018 122.820 -0.077 0.000 1.933 14 A HA -0.191 4.085 4.320 -0.073 0.000 0.218 14 A C 0.808 178.308 177.584 -0.140 0.000 1.175 14 A CA 2.504 54.477 52.037 -0.108 0.000 0.628 14 A CB -0.544 18.372 19.000 -0.140 0.000 0.814 14 A HN 0.345 8.344 8.150 -0.066 0.111 0.444 15 A N -3.785 118.924 122.820 -0.185 0.000 2.265 15 A HA -0.012 4.217 4.320 -0.152 0.000 0.213 15 A C 1.103 178.625 177.584 -0.104 0.000 1.255 15 A CA -0.375 51.565 52.037 -0.163 0.000 0.862 15 A CB -0.464 18.412 19.000 -0.206 0.000 0.852 15 A HN -0.676 7.256 8.150 -0.210 0.092 0.484 16 G N -1.764 106.987 108.800 -0.081 0.000 3.397 16 G HA2 -0.012 3.915 3.960 -0.055 0.000 0.248 16 G HA3 -0.012 4.000 3.960 -0.043 -0.078 0.248 16 G C -0.367 174.506 174.900 -0.045 0.000 1.284 16 G CA -0.239 44.828 45.100 -0.055 0.000 1.570 16 G HN -0.422 7.592 8.290 -0.084 0.226 0.587 17 S N -1.201 114.469 115.700 -0.051 0.000 2.507 17 S HA -0.160 4.287 4.470 -0.038 0.000 0.235 17 S C 0.427 175.009 174.600 -0.031 0.000 0.988 17 S CA 1.620 59.796 58.200 -0.041 0.000 0.944 17 S CB 0.206 63.379 63.200 -0.046 0.000 0.762 17 S HN -0.178 7.964 8.310 -0.063 0.131 0.526 18 T N 1.130 115.667 114.554 -0.029 0.000 2.882 18 T HA -0.004 4.335 4.350 -0.019 0.000 0.287 18 T C 0.741 175.431 174.700 -0.016 0.000 0.992 18 T CA -1.146 60.941 62.100 -0.021 0.000 1.076 18 T CB 1.217 70.073 68.868 -0.021 0.000 0.961 18 T HN -0.666 7.482 8.240 -0.035 0.072 0.490 19 V N 4.546 124.453 119.914 -0.011 0.000 2.428 19 V HA -0.292 3.824 4.120 -0.006 0.000 0.255 19 V C 1.467 177.559 176.094 -0.004 0.000 1.080 19 V CA 1.799 64.095 62.300 -0.007 0.000 1.083 19 V CB -0.320 31.500 31.823 -0.005 0.000 0.665 19 V HN 0.421 8.604 8.190 -0.011 0.000 0.461 20 G N -0.482 108.315 108.800 -0.005 0.000 3.375 20 G HA2 -0.096 3.866 3.960 0.003 0.000 0.247 20 G HA3 -0.096 3.863 3.960 -0.003 0.000 0.247 20 G C -1.710 173.189 174.900 -0.002 0.000 1.343 20 G CA -0.054 45.045 45.100 -0.001 0.000 1.368 20 G HN -0.376 7.872 8.290 -0.008 0.036 0.549 21 A N -1.035 121.784 122.820 -0.002 0.000 2.568 21 A HA 0.229 4.551 4.320 0.004 0.000 0.291 21 A C -0.990 176.598 177.584 0.007 0.000 1.159 21 A CA -0.675 51.361 52.037 -0.003 0.000 0.679 21 A CB 1.354 20.341 19.000 -0.021 0.000 1.285 21 A HN -0.443 7.606 8.150 -0.001 0.100 0.428 22 A N -0.317 122.511 122.820 0.014 0.000 2.019 22 A HA -0.317 4.020 4.320 0.028 0.000 0.219 22 A C 1.038 178.629 177.584 0.011 0.000 1.164 22 A CA 2.627 54.677 52.037 0.022 0.000 0.644 22 A CB -0.828 18.193 19.000 0.035 0.000 0.805 22 A HN 0.579 8.736 8.150 0.012 0.000 0.449 23 S N -1.862 113.838 115.700 0.000 0.000 2.561 23 S HA -0.019 4.450 4.470 -0.001 0.000 0.225 23 S C 1.314 175.911 174.600 -0.004 0.000 0.977 23 S CA -0.088 58.110 58.200 -0.004 0.000 0.926 23 S CB 0.098 63.290 63.200 -0.014 0.000 0.769 23 S HN -0.272 8.001 8.310 -0.005 0.034 0.533 24 G N 0.000 108.799 108.800 -0.002 0.000 5.446 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 4.165 3.960 -0.001 -0.205 0.244 24 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 24 G HN 0.000 8.115 8.290 0.001 0.176 0.925