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 2r2v_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKLKQVADKL EEVASKLYHN ANELARVAKL L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 1.820 122.220 120.400 0.001 0.000 2.319 2 K HA 0.178 4.498 4.320 -0.001 0.000 0.265 2 K C 0.685 177.285 176.600 -0.000 0.000 1.000 2 K CA -0.004 56.283 56.287 0.000 0.000 0.943 2 K CB 0.591 33.091 32.500 -0.000 0.000 0.950 2 K HN 0.253 nan 8.250 nan 0.000 0.485 3 L N 2.747 123.970 121.223 -0.001 0.000 2.083 3 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 3 L C 1.718 178.588 176.870 -0.002 0.000 1.083 3 L CA 1.774 56.613 54.840 -0.001 0.000 0.752 3 L CB -0.466 41.592 42.059 -0.001 0.000 0.899 3 L HN 0.616 nan 8.230 nan 0.000 0.433 4 K N -0.448 119.951 120.400 -0.002 0.000 2.057 4 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 4 K C 2.078 178.678 176.600 -0.001 0.000 1.049 4 K CA 1.605 57.891 56.287 -0.002 0.000 0.931 4 K CB -0.225 32.274 32.500 -0.002 0.000 0.714 4 K HN 0.434 nan 8.250 nan 0.000 0.440 5 Q N -0.435 119.364 119.800 -0.000 0.000 2.084 5 Q HA -0.119 4.220 4.340 -0.001 0.000 0.202 5 Q C 2.014 178.014 176.000 0.001 0.000 0.978 5 Q CA 1.701 57.505 55.803 0.001 0.000 0.844 5 Q CB -0.094 28.645 28.738 0.001 0.000 0.898 5 Q HN 0.107 nan 8.270 nan 0.000 0.426 6 V N 1.031 120.946 119.914 0.000 0.000 2.287 6 V HA -0.324 3.796 4.120 -0.001 0.000 0.248 6 V C 2.304 178.397 176.094 -0.000 0.000 1.053 6 V CA 1.918 64.218 62.300 0.001 0.000 1.027 6 V CB -1.127 30.696 31.823 0.000 0.000 0.646 6 V HN 0.431 nan 8.190 nan 0.000 0.447 7 A N -0.122 122.697 122.820 -0.002 0.000 1.908 7 A HA -0.289 4.030 4.320 -0.001 0.000 0.218 7 A C 2.007 179.589 177.584 -0.004 0.000 1.181 7 A CA 2.185 54.220 52.037 -0.004 0.000 0.627 7 A CB -0.697 18.300 19.000 -0.005 0.000 0.818 7 A HN 0.558 nan 8.150 nan 0.000 0.445 8 D N -0.410 119.989 120.400 -0.002 0.000 2.117 8 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 8 D C 1.917 178.218 176.300 0.002 0.000 0.987 8 D CA 1.034 55.033 54.000 -0.001 0.000 0.829 8 D CB -0.153 40.648 40.800 0.001 0.000 0.961 8 D HN 0.202 nan 8.370 nan 0.000 0.460 9 K N 0.560 120.962 120.400 0.003 0.000 2.057 9 K HA 0.000 4.320 4.320 -0.001 0.000 0.206 9 K C 2.346 178.950 176.600 0.006 0.000 1.050 9 K CA 0.264 56.554 56.287 0.006 0.000 0.935 9 K CB -0.504 32.000 32.500 0.006 0.000 0.715 9 K HN 0.240 nan 8.250 nan 0.000 0.439 10 L N 0.539 121.763 121.223 0.002 0.000 2.046 10 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 10 L C 2.411 179.280 176.870 -0.002 0.000 1.077 10 L CA 1.220 56.060 54.840 0.001 0.000 0.747 10 L CB -0.387 41.671 42.059 -0.002 0.000 0.896 10 L HN 0.153 nan 8.230 nan 0.000 0.432 11 E N 0.589 120.786 120.200 -0.006 0.000 2.085 11 E HA -0.281 4.068 4.350 -0.001 0.000 0.194 11 E C 2.039 178.636 176.600 -0.005 0.000 0.994 11 E CA 1.552 57.944 56.400 -0.013 0.000 0.801 11 E CB -0.021 29.670 29.700 -0.015 0.000 0.743 11 E HN 0.396 nan 8.360 nan 0.000 0.453 12 E N -0.526 119.678 120.200 0.008 0.000 2.077 12 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 12 E C 1.977 178.597 176.600 0.033 0.000 0.989 12 E CA 1.594 58.008 56.400 0.023 0.000 0.800 12 E CB 0.055 29.769 29.700 0.023 0.000 0.746 12 E HN 0.205 nan 8.360 nan 0.000 0.452 13 V N 1.310 121.238 119.914 0.024 0.000 2.358 13 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 13 V C 2.520 178.632 176.094 0.030 0.000 1.047 13 V CA 1.690 64.007 62.300 0.029 0.000 1.035 13 V CB -0.844 30.991 31.823 0.020 0.000 0.658 13 V HN 0.435 nan 8.190 nan 0.000 0.452 14 A N -0.272 122.556 122.820 0.013 0.000 1.908 14 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 14 A C 2.504 180.092 177.584 0.007 0.000 1.181 14 A CA 2.419 54.458 52.037 0.003 0.000 0.627 14 A CB -0.749 18.237 19.000 -0.024 0.000 0.818 14 A HN 0.499 nan 8.150 nan 0.000 0.445 15 S N -0.518 115.180 115.700 -0.003 0.000 2.368 15 S HA -0.130 4.339 4.470 -0.001 0.000 0.224 15 S C 1.973 176.630 174.600 0.094 0.000 1.029 15 S CA 1.537 59.732 58.200 -0.008 0.000 0.988 15 S CB -0.215 62.997 63.200 0.020 0.000 0.838 15 S HN 0.617 nan 8.310 nan 0.000 0.462 16 K N 0.928 121.407 120.400 0.131 0.000 2.026 16 K HA -0.013 4.307 4.320 -0.001 0.000 0.208 16 K C 2.024 178.702 176.600 0.130 0.000 1.048 16 K CA 1.048 57.435 56.287 0.166 0.000 0.929 16 K CB -0.390 32.173 32.500 0.106 0.000 0.713 16 K HN 0.294 nan 8.250 nan 0.000 0.439 17 L N -0.027 121.249 121.223 0.088 0.000 2.042 17 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 17 L C 2.530 179.448 176.870 0.080 0.000 1.076 17 L CA 1.293 56.175 54.840 0.071 0.000 0.749 17 L CB -0.586 41.505 42.059 0.053 0.000 0.893 17 L HN 0.225 nan 8.230 nan 0.000 0.432 18 Y N 0.423 120.677 120.300 -0.077 0.000 2.097 18 Y HA -0.325 4.227 4.550 0.002 0.000 0.282 18 Y C 2.856 178.689 175.900 -0.112 0.000 1.152 18 Y CA 1.855 59.874 58.100 -0.135 0.000 1.136 18 Y CB -0.422 37.889 38.460 -0.248 0.000 0.975 18 Y HN 0.195 nan 8.280 nan 0.000 0.498 19 H N -0.035 119.018 119.070 -0.027 0.000 2.387 19 H HA -0.131 4.423 4.556 -0.003 0.000 0.299 19 H C 1.939 177.201 175.328 -0.110 0.000 1.090 19 H CA 1.494 57.461 56.048 -0.135 0.000 1.332 19 H CB -0.435 29.325 29.762 -0.002 0.000 1.386 19 H HN 0.429 nan 8.280 nan 0.000 0.516 20 N N 0.782 119.523 118.700 0.068 0.000 2.120 20 N HA -0.097 4.643 4.740 -0.001 0.000 0.188 20 N C 2.078 177.578 175.510 -0.015 0.000 1.024 20 N CA 1.212 54.277 53.050 0.026 0.000 0.852 20 N CB -0.343 38.164 38.487 0.034 0.000 1.003 20 N HN 0.331 nan 8.380 nan 0.000 0.424 21 A N 1.444 124.241 122.820 -0.039 0.000 1.930 21 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 21 A C 2.028 179.558 177.584 -0.091 0.000 1.175 21 A CA 1.175 53.180 52.037 -0.053 0.000 0.627 21 A CB -0.381 18.594 19.000 -0.042 0.000 0.815 21 A HN 0.217 nan 8.150 nan 0.000 0.443 22 N N -0.098 118.501 118.700 -0.168 0.000 2.120 22 N HA -0.176 4.564 4.740 -0.001 0.000 0.188 22 N C 1.721 177.180 175.510 -0.085 0.000 1.024 22 N CA 1.610 54.559 53.050 -0.168 0.000 0.852 22 N CB -0.436 37.887 38.487 -0.272 0.000 1.003 22 N HN 0.787 nan 8.380 nan 0.000 0.424 23 E N 0.322 120.487 120.200 -0.058 0.000 2.072 23 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 23 E C 1.906 178.489 176.600 -0.028 0.000 0.985 23 E CA 0.568 56.947 56.400 -0.034 0.000 0.801 23 E CB -0.067 29.621 29.700 -0.020 0.000 0.750 23 E HN 0.100 nan 8.360 nan 0.000 0.452 24 L N 0.887 122.093 121.223 -0.027 0.000 2.046 24 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 24 L C 2.249 179.106 176.870 -0.022 0.000 1.077 24 L CA 2.186 57.014 54.840 -0.020 0.000 0.747 24 L CB -0.793 41.257 42.059 -0.016 0.000 0.896 24 L HN 0.198 nan 8.230 nan 0.000 0.432 25 A N -0.507 122.295 122.820 -0.030 0.000 1.902 25 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 25 A C 2.425 179.996 177.584 -0.023 0.000 1.181 25 A CA 1.696 53.717 52.037 -0.027 0.000 0.623 25 A CB -0.538 18.441 19.000 -0.035 0.000 0.818 25 A HN 0.487 nan 8.150 nan 0.000 0.443 26 R N -0.433 120.051 120.500 -0.027 0.000 2.091 26 R HA -0.137 4.203 4.340 -0.001 0.000 0.238 26 R C 2.217 178.508 176.300 -0.016 0.000 1.136 26 R CA 1.772 57.859 56.100 -0.022 0.000 0.959 26 R CB -0.726 29.559 30.300 -0.024 0.000 0.856 26 R HN 0.627 nan 8.270 nan 0.000 0.437 27 V N -1.827 118.078 119.914 -0.015 0.000 2.453 27 V HA -0.015 4.104 4.120 -0.001 0.000 0.247 27 V C 2.210 178.298 176.094 -0.010 0.000 1.048 27 V CA 1.678 63.971 62.300 -0.012 0.000 1.049 27 V CB -0.693 31.123 31.823 -0.011 0.000 0.672 27 V HN 0.229 nan 8.190 nan 0.000 0.457 28 A N 0.540 123.354 122.820 -0.010 0.000 1.972 28 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 28 A C 2.291 179.870 177.584 -0.007 0.000 1.169 28 A CA 2.094 54.126 52.037 -0.008 0.000 0.635 28 A CB -0.546 18.449 19.000 -0.008 0.000 0.810 28 A HN 0.641 nan 8.150 nan 0.000 0.446 29 K N -0.321 120.074 120.400 -0.009 0.000 2.057 29 K HA 0.054 4.373 4.320 -0.001 0.000 0.206 29 K C 1.829 178.425 176.600 -0.006 0.000 1.050 29 K CA 1.067 57.349 56.287 -0.007 0.000 0.935 29 K CB -0.326 32.169 32.500 -0.008 0.000 0.715 29 K HN 0.419 nan 8.250 nan 0.000 0.439 30 L N 1.153 122.372 121.223 -0.007 0.000 2.013 30 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 30 L C 1.423 178.290 176.870 -0.005 0.000 1.073 30 L CA 1.120 55.957 54.840 -0.006 0.000 0.753 30 L CB -0.562 41.493 42.059 -0.007 0.000 0.890 30 L HN 0.163 nan 8.230 nan 0.000 0.432 31 L N 0.000 121.220 121.223 -0.005 0.000 2.949 31 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 31 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 31 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 31 L HN 0.000 nan 8.230 nan 0.000 0.502