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_B DATA FIRST_RESID 1 DATA SEQUENCE MKLKQVADKL EEVASKLYHN ANELARVAKL LGE 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 0.000 176.301 176.300 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 1.417 121.818 120.400 0.001 0.000 2.440 2 K HA 0.238 4.558 4.320 -0.000 0.000 0.270 2 K C 0.806 177.406 176.600 0.000 0.000 0.980 2 K CA 0.120 56.407 56.287 0.000 0.000 0.953 2 K CB 0.402 32.902 32.500 -0.000 0.000 0.925 2 K HN 0.703 nan 8.250 nan 0.000 0.497 3 L N 1.527 122.750 121.223 0.000 0.000 2.127 3 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 3 L C 2.288 179.158 176.870 0.000 0.000 1.089 3 L CA 1.144 55.984 54.840 0.000 0.000 0.757 3 L CB -0.372 41.687 42.059 0.000 0.000 0.899 3 L HN 0.610 nan 8.230 nan 0.000 0.434 4 K N 0.077 120.477 120.400 -0.000 0.000 2.057 4 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 4 K C 2.107 178.707 176.600 -0.001 0.000 1.050 4 K CA 1.355 57.642 56.287 -0.001 0.000 0.935 4 K CB -0.016 32.484 32.500 -0.001 0.000 0.715 4 K HN 0.313 nan 8.250 nan 0.000 0.439 5 Q N 0.420 120.220 119.800 -0.000 0.000 2.124 5 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 5 Q C 2.216 178.216 176.000 0.001 0.000 0.977 5 Q CA 1.014 56.817 55.803 0.000 0.000 0.850 5 Q CB -0.219 28.519 28.738 0.000 0.000 0.901 5 Q HN 0.124 nan 8.270 nan 0.000 0.429 6 V N 1.151 121.066 119.914 0.001 0.000 2.255 6 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 6 V C 2.455 178.550 176.094 0.002 0.000 1.051 6 V CA 1.918 64.220 62.300 0.002 0.000 1.018 6 V CB -1.202 30.622 31.823 0.002 0.000 0.641 6 V HN 0.341 nan 8.190 nan 0.000 0.445 7 A N 0.057 122.878 122.820 0.001 0.000 1.917 7 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 7 A C 1.956 179.540 177.584 0.000 0.000 1.182 7 A CA 2.312 54.349 52.037 0.001 0.000 0.633 7 A CB -0.785 18.215 19.000 -0.001 0.000 0.819 7 A HN 0.564 nan 8.150 nan 0.000 0.448 8 D N -0.265 120.135 120.400 -0.000 0.000 2.104 8 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 8 D C 1.978 178.279 176.300 0.002 0.000 0.994 8 D CA 1.500 55.500 54.000 -0.000 0.000 0.830 8 D CB -0.252 40.548 40.800 -0.001 0.000 0.959 8 D HN 0.493 nan 8.370 nan 0.000 0.452 9 K N 0.106 120.508 120.400 0.003 0.000 2.057 9 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 9 K C 2.329 178.934 176.600 0.008 0.000 1.049 9 K CA 0.601 56.891 56.287 0.005 0.000 0.931 9 K CB -0.243 32.261 32.500 0.005 0.000 0.714 9 K HN 0.191 nan 8.250 nan 0.000 0.440 10 L N 1.110 122.337 121.223 0.007 0.000 2.083 10 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 10 L C 2.347 179.224 176.870 0.011 0.000 1.083 10 L CA 1.058 55.904 54.840 0.010 0.000 0.752 10 L CB -0.405 41.659 42.059 0.008 0.000 0.899 10 L HN 0.179 nan 8.230 nan 0.000 0.433 11 E N 0.007 120.210 120.200 0.006 0.000 2.150 11 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 11 E C 2.015 178.620 176.600 0.008 0.000 0.985 11 E CA 0.963 57.365 56.400 0.003 0.000 0.814 11 E CB 0.082 29.779 29.700 -0.004 0.000 0.752 11 E HN 0.383 nan 8.360 nan 0.000 0.466 12 E N 0.762 120.967 120.200 0.009 0.000 2.107 12 E HA -0.095 4.254 4.350 -0.000 0.000 0.191 12 E C 2.066 178.681 176.600 0.025 0.000 0.982 12 E CA 0.632 57.039 56.400 0.013 0.000 0.809 12 E CB -0.080 29.625 29.700 0.008 0.000 0.756 12 E HN -0.017 nan 8.360 nan 0.000 0.459 13 V N 0.972 120.901 119.914 0.025 0.000 2.343 13 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 13 V C 2.404 178.526 176.094 0.047 0.000 1.051 13 V CA 1.729 64.049 62.300 0.033 0.000 1.036 13 V CB -1.077 30.762 31.823 0.026 0.000 0.654 13 V HN 0.425 nan 8.190 nan 0.000 0.451 14 A N 1.044 123.889 122.820 0.042 0.000 1.892 14 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 14 A C 2.565 180.203 177.584 0.089 0.000 1.188 14 A CA 2.733 54.803 52.037 0.056 0.000 0.631 14 A CB -0.912 18.108 19.000 0.033 0.000 0.822 14 A HN 0.708 nan 8.150 nan 0.000 0.447 15 S N -0.450 115.292 115.700 0.070 0.000 2.423 15 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 15 S C 1.810 176.503 174.600 0.155 0.000 1.014 15 S CA 1.334 59.593 58.200 0.098 0.000 0.965 15 S CB -0.292 62.932 63.200 0.040 0.000 0.785 15 S HN 0.610 nan 8.310 nan 0.000 0.495 16 K N 1.051 121.520 120.400 0.115 0.000 2.057 16 K HA 0.138 4.457 4.320 -0.000 0.000 0.206 16 K C 2.107 178.795 176.600 0.147 0.000 1.050 16 K CA 1.340 57.706 56.287 0.131 0.000 0.935 16 K CB -0.443 32.107 32.500 0.083 0.000 0.715 16 K HN 0.368 nan 8.250 nan 0.000 0.439 17 L N -0.265 121.028 121.223 0.117 0.000 2.056 17 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 17 L C 2.473 179.403 176.870 0.100 0.000 1.078 17 L CA 1.218 56.110 54.840 0.087 0.000 0.749 17 L CB -0.531 41.571 42.059 0.072 0.000 0.901 17 L HN 0.186 nan 8.230 nan 0.000 0.433 18 Y N 0.309 120.637 120.300 0.047 0.000 2.181 18 Y HA -0.347 4.203 4.550 -0.001 0.000 0.288 18 Y C 2.880 178.820 175.900 0.067 0.000 1.146 18 Y CA 2.125 60.253 58.100 0.046 0.000 1.164 18 Y CB -0.253 38.234 38.460 0.045 0.000 0.982 18 Y HN 0.220 nan 8.280 nan 0.000 0.515 19 H N 0.092 119.223 119.070 0.101 0.000 2.353 19 H HA -0.144 4.412 4.556 0.000 0.000 0.300 19 H C 1.898 177.194 175.328 -0.053 0.000 1.090 19 H CA 2.246 58.310 56.048 0.025 0.000 1.327 19 H CB -0.420 29.381 29.762 0.064 0.000 1.383 19 H HN 0.300 nan 8.280 nan 0.000 0.508 20 N N 0.320 118.942 118.700 -0.129 0.000 2.244 20 N HA -0.103 4.636 4.740 -0.000 0.000 0.183 20 N C 1.977 177.369 175.510 -0.195 0.000 1.016 20 N CA 1.092 54.029 53.050 -0.189 0.000 0.866 20 N CB -0.444 38.004 38.487 -0.065 0.000 0.980 20 N HN 0.528 nan 8.380 nan 0.000 0.430 21 A N 1.645 124.349 122.820 -0.193 0.000 1.902 21 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 21 A C 2.092 179.524 177.584 -0.253 0.000 1.181 21 A CA 1.325 53.236 52.037 -0.210 0.000 0.623 21 A CB -0.448 18.409 19.000 -0.240 0.000 0.818 21 A HN 0.197 nan 8.150 nan 0.000 0.443 22 N N 0.074 118.570 118.700 -0.340 0.000 2.120 22 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 22 N C 1.673 177.057 175.510 -0.210 0.000 1.024 22 N CA 1.360 54.245 53.050 -0.275 0.000 0.852 22 N CB -0.327 38.009 38.487 -0.252 0.000 1.003 22 N HN 0.507 nan 8.380 nan 0.000 0.424 23 E N 0.743 120.781 120.200 -0.271 0.000 2.051 23 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 23 E C 2.180 178.695 176.600 -0.142 0.000 0.991 23 E CA 0.655 56.922 56.400 -0.221 0.000 0.799 23 E CB -0.320 29.209 29.700 -0.285 0.000 0.748 23 E HN 0.389 nan 8.360 nan 0.000 0.449 24 L N 0.478 121.619 121.223 -0.136 0.000 2.093 24 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 24 L C 2.616 179.437 176.870 -0.083 0.000 1.085 24 L CA 0.972 55.755 54.840 -0.095 0.000 0.755 24 L CB -0.557 41.452 42.059 -0.084 0.000 0.904 24 L HN 0.065 nan 8.230 nan 0.000 0.435 25 A N 1.250 124.011 122.820 -0.098 0.000 1.933 25 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 25 A C 2.355 179.901 177.584 -0.063 0.000 1.175 25 A CA 1.932 53.921 52.037 -0.079 0.000 0.628 25 A CB -0.517 18.427 19.000 -0.093 0.000 0.814 25 A HN 0.553 nan 8.150 nan 0.000 0.444 26 R N -0.808 119.650 120.500 -0.070 0.000 2.073 26 R HA 0.010 4.350 4.340 -0.000 0.000 0.229 26 R C 1.597 177.872 176.300 -0.042 0.000 1.120 26 R CA 1.559 57.628 56.100 -0.051 0.000 0.967 26 R CB -0.949 29.319 30.300 -0.052 0.000 0.862 26 R HN 0.145 nan 8.270 nan 0.000 0.436 27 V N 1.674 121.559 119.914 -0.048 0.000 2.343 27 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 27 V C 2.700 178.775 176.094 -0.032 0.000 1.051 27 V CA 1.927 64.204 62.300 -0.038 0.000 1.036 27 V CB -0.766 31.032 31.823 -0.041 0.000 0.654 27 V HN 0.606 nan 8.190 nan 0.000 0.451 28 A N -0.124 122.674 122.820 -0.036 0.000 1.902 28 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 28 A C 2.344 179.913 177.584 -0.024 0.000 1.181 28 A CA 2.262 54.281 52.037 -0.030 0.000 0.623 28 A CB -0.500 18.480 19.000 -0.033 0.000 0.818 28 A HN 0.542 nan 8.150 nan 0.000 0.443 29 K N -0.703 119.681 120.400 -0.026 0.000 2.026 29 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 29 K C 1.867 178.457 176.600 -0.016 0.000 1.048 29 K CA 1.501 57.776 56.287 -0.020 0.000 0.929 29 K CB -0.343 32.144 32.500 -0.021 0.000 0.713 29 K HN 0.293 nan 8.250 nan 0.000 0.439 30 L N 0.953 122.166 121.223 -0.018 0.000 1.978 30 L HA -0.255 4.085 4.340 -0.000 0.000 0.218 30 L C 2.295 179.157 176.870 -0.013 0.000 1.075 30 L CA 1.477 56.309 54.840 -0.014 0.000 0.767 30 L CB -0.587 41.463 42.059 -0.016 0.000 0.890 30 L HN 0.203 nan 8.230 nan 0.000 0.434 31 L N -0.804 120.410 121.223 -0.015 0.000 2.141 31 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 31 L C 2.369 179.232 176.870 -0.011 0.000 1.094 31 L CA 1.894 56.726 54.840 -0.013 0.000 0.763 31 L CB -1.529 40.521 42.059 -0.015 0.000 0.908 31 L HN 0.312 nan 8.230 nan 0.000 0.437 32 G N -1.677 107.116 108.800 -0.012 0.000 2.813 32 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.209 32 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.209 32 G C 0.722 175.617 174.900 -0.009 0.000 1.150 32 G CA -0.068 45.026 45.100 -0.011 0.000 0.785 32 G HN 0.342 nan 8.290 nan 0.000 0.535 33 E N 0.000 120.195 120.200 -0.009 0.000 2.725 33 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 33 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 33 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 33 E HN 0.000 nan 8.360 nan 0.000 0.440