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 3m48_1_A DATA FIRST_RESID 3 DATA SEQUENCE AQLEAKVEEL LSKNWNLENE VARLKKLVGE 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.580 177.584 -0.007 0.000 1.274 3 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 3 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 4 Q N 0.339 120.135 119.800 -0.007 0.000 2.364 4 Q HA -0.093 4.175 4.340 -0.120 0.000 0.207 4 Q C 1.418 177.410 176.000 -0.013 0.000 0.970 4 Q CA 2.117 57.915 55.803 -0.009 0.000 0.888 4 Q CB -0.232 28.501 28.738 -0.009 0.000 0.951 4 Q HN 0.974 nan 8.270 nan 0.000 0.469 5 L N 0.329 121.544 121.223 -0.013 0.000 2.093 5 L HA -0.108 4.160 4.340 -0.120 0.000 0.208 5 L C 1.652 178.510 176.870 -0.020 0.000 1.085 5 L CA 1.922 56.752 54.840 -0.016 0.000 0.755 5 L CB -0.477 41.573 42.059 -0.014 0.000 0.904 5 L HN 0.246 nan 8.230 nan 0.000 0.435 6 E N -0.383 119.807 120.200 -0.016 0.000 2.085 6 E HA -0.222 4.056 4.350 -0.120 0.000 0.194 6 E C 2.172 178.758 176.600 -0.023 0.000 0.994 6 E CA 1.194 57.583 56.400 -0.018 0.000 0.801 6 E CB -0.295 29.399 29.700 -0.010 0.000 0.743 6 E HN 0.667 nan 8.360 nan 0.000 0.453 7 A N 1.287 124.095 122.820 -0.020 0.000 1.933 7 A HA -0.213 4.035 4.320 -0.120 0.000 0.218 7 A C 2.050 179.614 177.584 -0.034 0.000 1.175 7 A CA 1.624 53.647 52.037 -0.022 0.000 0.628 7 A CB -0.254 18.737 19.000 -0.015 0.000 0.814 7 A HN -0.016 nan 8.150 nan 0.000 0.444 8 K N -0.176 120.204 120.400 -0.033 0.000 2.057 8 K HA -0.035 4.213 4.320 -0.120 0.000 0.206 8 K C 1.688 178.253 176.600 -0.058 0.000 1.050 8 K CA 1.684 57.946 56.287 -0.041 0.000 0.935 8 K CB -0.604 31.876 32.500 -0.033 0.000 0.715 8 K HN 0.188 nan 8.250 nan 0.000 0.439 9 V N 1.194 121.073 119.914 -0.058 0.000 2.358 9 V HA -0.219 3.829 4.120 -0.120 0.000 0.246 9 V C 1.931 177.957 176.094 -0.114 0.000 1.047 9 V CA 2.060 64.314 62.300 -0.077 0.000 1.035 9 V CB -0.466 31.322 31.823 -0.059 0.000 0.658 9 V HN 0.393 nan 8.190 nan 0.000 0.452 10 E N -0.046 120.097 120.200 -0.095 0.000 2.110 10 E HA -0.245 4.033 4.350 -0.120 0.000 0.193 10 E C 2.228 178.740 176.600 -0.148 0.000 0.988 10 E CA 1.459 57.788 56.400 -0.119 0.000 0.804 10 E CB -0.153 29.512 29.700 -0.058 0.000 0.745 10 E HN 0.680 nan 8.360 nan 0.000 0.458 11 E N 0.412 120.550 120.200 -0.103 0.000 2.110 11 E HA -0.192 4.085 4.350 -0.120 0.000 0.193 11 E C 2.034 178.553 176.600 -0.136 0.000 0.988 11 E CA 0.600 56.942 56.400 -0.096 0.000 0.804 11 E CB -0.022 29.642 29.700 -0.061 0.000 0.745 11 E HN 0.102 nan 8.360 nan 0.000 0.458 12 L N 0.721 121.856 121.223 -0.147 0.000 2.093 12 L HA -0.121 4.147 4.340 -0.120 0.000 0.208 12 L C 1.940 178.649 176.870 -0.269 0.000 1.085 12 L CA 1.374 56.117 54.840 -0.162 0.000 0.755 12 L CB -0.141 41.842 42.059 -0.126 0.000 0.904 12 L HN 0.102 nan 8.230 nan 0.000 0.435 13 L N -1.602 119.386 121.223 -0.392 0.000 2.056 13 L HA -0.168 4.099 4.340 -0.120 0.000 0.207 13 L C 2.677 178.926 176.870 -1.035 0.000 1.078 13 L CA 1.469 55.852 54.840 -0.761 0.000 0.749 13 L CB -0.782 40.759 42.059 -0.864 0.000 0.901 13 L HN 0.294 nan 8.230 nan 0.000 0.433 14 S N -0.223 115.102 115.700 -0.626 0.000 2.383 14 S HA -0.232 4.166 4.470 -0.120 0.000 0.227 14 S C 2.091 176.625 174.600 -0.110 0.000 1.026 14 S CA 1.511 59.550 58.200 -0.268 0.000 0.981 14 S CB -0.068 63.098 63.200 -0.057 0.000 0.818 14 S HN 0.289 nan 8.310 nan 0.000 0.472 15 K N 0.821 121.138 120.400 -0.138 0.000 2.026 15 K HA -0.098 4.150 4.320 -0.120 0.000 0.208 15 K C 1.805 178.373 176.600 -0.053 0.000 1.048 15 K CA 1.685 57.932 56.287 -0.067 0.000 0.929 15 K CB -0.220 32.237 32.500 -0.071 0.000 0.713 15 K HN 0.327 nan 8.250 nan 0.000 0.439 16 N N 0.060 118.681 118.700 -0.133 0.000 2.244 16 N HA -0.162 4.506 4.740 -0.120 0.000 0.183 16 N C 1.496 177.051 175.510 0.074 0.000 1.016 16 N CA 1.051 54.059 53.050 -0.070 0.000 0.866 16 N CB -0.247 38.162 38.487 -0.130 0.000 0.980 16 N HN 0.351 nan 8.380 nan 0.000 0.430 17 W N 2.090 123.390 121.300 -0.000 0.000 2.381 17 W HA 0.047 4.707 4.660 -0.000 0.000 0.301 17 W C 1.919 178.438 176.519 -0.000 0.000 1.205 17 W CA 0.311 57.656 57.345 -0.000 0.000 1.285 17 W CB -1.233 28.227 29.460 -0.000 0.000 1.133 17 W HN 0.118 nan 8.180 nan 0.000 0.521 18 N N 0.409 119.245 118.700 0.226 0.000 2.120 18 N HA -0.133 4.535 4.740 -0.120 0.000 0.188 18 N C 1.933 177.496 175.510 0.089 0.000 1.024 18 N CA 1.369 54.497 53.050 0.129 0.000 0.852 18 N CB -0.991 37.548 38.487 0.087 0.000 1.003 18 N HN 0.162 nan 8.380 nan 0.000 0.424 19 L N 1.181 122.449 121.223 0.075 0.000 2.027 19 L HA -0.100 4.168 4.340 -0.120 0.000 0.206 19 L C 2.184 179.091 176.870 0.060 0.000 1.074 19 L CA 1.116 55.987 54.840 0.052 0.000 0.745 19 L CB -0.331 41.748 42.059 0.034 0.000 0.898 19 L HN 0.164 nan 8.230 nan 0.000 0.433 20 E N -0.090 120.163 120.200 0.088 0.000 2.085 20 E HA -0.263 4.015 4.350 -0.120 0.000 0.194 20 E C 1.841 178.479 176.600 0.064 0.000 0.994 20 E CA 1.472 57.921 56.400 0.082 0.000 0.801 20 E CB -0.151 29.623 29.700 0.122 0.000 0.743 20 E HN 0.393 nan 8.360 nan 0.000 0.453 21 N N 1.093 119.837 118.700 0.073 0.000 2.120 21 N HA -0.227 4.441 4.740 -0.120 0.000 0.188 21 N C 1.732 177.262 175.510 0.034 0.000 1.024 21 N CA 1.573 54.650 53.050 0.046 0.000 0.852 21 N CB 0.013 38.530 38.487 0.051 0.000 1.003 21 N HN 0.166 nan 8.380 nan 0.000 0.424 22 E N -0.467 119.756 120.200 0.038 0.000 2.051 22 E HA -0.140 4.138 4.350 -0.120 0.000 0.192 22 E C 1.762 178.375 176.600 0.022 0.000 0.991 22 E CA 1.271 57.687 56.400 0.028 0.000 0.799 22 E CB -0.034 29.682 29.700 0.027 0.000 0.748 22 E HN 0.191 nan 8.360 nan 0.000 0.449 23 V N 1.254 121.183 119.914 0.025 0.000 2.407 23 V HA -0.276 3.772 4.120 -0.120 0.000 0.248 23 V C 2.442 178.547 176.094 0.017 0.000 1.055 23 V CA 1.776 64.088 62.300 0.021 0.000 1.049 23 V CB -0.756 31.081 31.823 0.023 0.000 0.662 23 V HN 0.462 nan 8.190 nan 0.000 0.455 24 A N 0.003 122.835 122.820 0.019 0.000 1.902 24 A HA -0.225 4.023 4.320 -0.120 0.000 0.217 24 A C 2.378 179.967 177.584 0.009 0.000 1.181 24 A CA 1.807 53.852 52.037 0.013 0.000 0.623 24 A CB -0.478 18.529 19.000 0.011 0.000 0.818 24 A HN 0.513 nan 8.150 nan 0.000 0.443 25 R N -0.611 119.895 120.500 0.010 0.000 2.081 25 R HA -0.035 4.232 4.340 -0.120 0.000 0.235 25 R C 2.039 178.343 176.300 0.007 0.000 1.131 25 R CA 1.423 57.528 56.100 0.008 0.000 0.960 25 R CB -0.514 29.792 30.300 0.009 0.000 0.856 25 R HN 0.507 nan 8.270 nan 0.000 0.436 26 L N 0.719 121.947 121.223 0.009 0.000 2.056 26 L HA -0.169 4.099 4.340 -0.120 0.000 0.207 26 L C 2.313 179.187 176.870 0.007 0.000 1.078 26 L CA 1.428 56.272 54.840 0.008 0.000 0.749 26 L CB -0.315 41.750 42.059 0.009 0.000 0.901 26 L HN 0.116 nan 8.230 nan 0.000 0.433 27 K N 0.258 120.663 120.400 0.007 0.000 2.057 27 K HA -0.202 4.046 4.320 -0.120 0.000 0.207 27 K C 2.167 178.770 176.600 0.004 0.000 1.049 27 K CA 1.434 57.724 56.287 0.006 0.000 0.931 27 K CB -0.053 32.451 32.500 0.006 0.000 0.714 27 K HN 0.141 nan 8.250 nan 0.000 0.440 28 K N 0.838 121.240 120.400 0.004 0.000 2.097 28 K HA -0.050 4.198 4.320 -0.120 0.000 0.205 28 K C 1.980 178.581 176.600 0.002 0.000 1.050 28 K CA 0.805 57.094 56.287 0.002 0.000 0.938 28 K CB -0.007 32.494 32.500 0.001 0.000 0.718 28 K HN 0.047 nan 8.250 nan 0.000 0.442 29 L N 0.396 121.620 121.223 0.003 0.000 2.017 29 L HA -0.141 4.127 4.340 -0.120 0.000 0.208 29 L C 1.846 178.718 176.870 0.003 0.000 1.073 29 L CA 1.078 55.920 54.840 0.003 0.000 0.745 29 L CB -0.266 41.795 42.059 0.004 0.000 0.894 29 L HN 0.122 nan 8.230 nan 0.000 0.432 30 V N -2.624 117.292 119.914 0.003 0.000 3.577 30 V HA 0.371 4.419 4.120 -0.120 0.000 0.294 30 V C 0.902 176.997 176.094 0.002 0.000 1.317 30 V CA 0.046 62.348 62.300 0.003 0.000 1.169 30 V CB -1.019 30.806 31.823 0.003 0.000 1.011 30 V HN 0.469 nan 8.190 nan 0.000 0.426 31 G N -0.315 108.486 108.800 0.002 0.000 2.387 31 G HA2 0.172 4.060 3.960 -0.120 0.000 0.270 31 G HA3 0.172 4.060 3.960 -0.120 0.000 0.270 31 G C -0.200 174.701 174.900 0.002 0.000 0.957 31 G CA 0.870 45.971 45.100 0.002 0.000 1.352 31 G HN 1.527 nan 8.290 nan 0.000 0.457 32 E N 0.000 120.201 120.200 0.002 0.000 2.725 32 E HA 0.000 4.278 4.350 -0.120 0.000 0.291 32 E CA 0.000 56.402 56.400 0.003 0.000 0.976 32 E CB 0.000 29.702 29.700 0.004 0.000 0.812 32 E HN 0.000 nan 8.360 nan 0.000 0.440