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_C 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 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 K N 2.276 122.677 120.400 0.001 0.000 2.110 2 K HA 0.328 4.646 4.320 -0.004 0.000 0.263 2 K C 0.463 177.064 176.600 0.002 0.000 0.975 2 K CA -0.374 55.914 56.287 0.002 0.000 0.895 2 K CB 1.662 34.163 32.500 0.002 0.000 1.060 2 K HN 0.754 nan 8.250 nan 0.000 0.448 3 L N 4.050 125.275 121.223 0.002 0.000 2.083 3 L HA -0.156 4.182 4.340 -0.004 0.000 0.209 3 L C 2.216 179.088 176.870 0.004 0.000 1.083 3 L CA 1.932 56.773 54.840 0.003 0.000 0.752 3 L CB -0.378 41.683 42.059 0.003 0.000 0.899 3 L HN 0.675 nan 8.230 nan 0.000 0.433 4 K N -0.901 119.502 120.400 0.004 0.000 2.103 4 K HA -0.257 4.061 4.320 -0.004 0.000 0.207 4 K C 2.008 178.612 176.600 0.005 0.000 1.048 4 K CA 1.890 58.180 56.287 0.005 0.000 0.930 4 K CB -0.080 32.423 32.500 0.005 0.000 0.716 4 K HN 0.513 nan 8.250 nan 0.000 0.444 5 Q N -0.025 119.777 119.800 0.004 0.000 2.119 5 Q HA -0.098 4.239 4.340 -0.004 0.000 0.201 5 Q C 2.088 178.090 176.000 0.004 0.000 0.972 5 Q CA 1.344 57.149 55.803 0.004 0.000 0.847 5 Q CB 0.147 28.887 28.738 0.003 0.000 0.903 5 Q HN 0.133 nan 8.270 nan 0.000 0.433 6 V N 0.837 120.753 119.914 0.004 0.000 2.295 6 V HA -0.286 3.832 4.120 -0.004 0.000 0.246 6 V C 2.263 178.360 176.094 0.005 0.000 1.049 6 V CA 1.845 64.147 62.300 0.004 0.000 1.024 6 V CB -1.039 30.785 31.823 0.003 0.000 0.648 6 V HN 0.408 nan 8.190 nan 0.000 0.447 7 A N 0.030 122.854 122.820 0.007 0.000 1.908 7 A HA -0.278 4.040 4.320 -0.004 0.000 0.218 7 A C 1.964 179.556 177.584 0.012 0.000 1.181 7 A CA 2.168 54.210 52.037 0.009 0.000 0.627 7 A CB -0.692 18.314 19.000 0.010 0.000 0.818 7 A HN 0.548 nan 8.150 nan 0.000 0.445 8 D N -0.467 119.939 120.400 0.011 0.000 2.123 8 D HA -0.146 4.491 4.640 -0.004 0.000 0.196 8 D C 1.922 178.229 176.300 0.012 0.000 0.992 8 D CA 1.688 55.695 54.000 0.012 0.000 0.833 8 D CB -0.216 40.589 40.800 0.009 0.000 0.954 8 D HN 0.402 nan 8.370 nan 0.000 0.455 9 K N 0.755 121.160 120.400 0.008 0.000 2.057 9 K HA -0.038 4.280 4.320 -0.004 0.000 0.207 9 K C 2.094 178.698 176.600 0.008 0.000 1.049 9 K CA 0.823 57.114 56.287 0.007 0.000 0.931 9 K CB -0.508 31.994 32.500 0.003 0.000 0.714 9 K HN 0.139 nan 8.250 nan 0.000 0.440 10 L N 0.226 121.454 121.223 0.008 0.000 2.093 10 L HA -0.138 4.200 4.340 -0.004 0.000 0.208 10 L C 2.372 179.252 176.870 0.017 0.000 1.085 10 L CA 1.381 56.225 54.840 0.007 0.000 0.755 10 L CB -0.448 41.614 42.059 0.006 0.000 0.904 10 L HN 0.255 nan 8.230 nan 0.000 0.435 11 E N 0.414 120.630 120.200 0.027 0.000 2.058 11 E HA -0.266 4.082 4.350 -0.004 0.000 0.194 11 E C 2.125 178.757 176.600 0.053 0.000 0.997 11 E CA 1.289 57.718 56.400 0.048 0.000 0.801 11 E CB -0.041 29.684 29.700 0.042 0.000 0.746 11 E HN 0.272 nan 8.360 nan 0.000 0.450 12 E N -0.045 120.175 120.200 0.034 0.000 2.077 12 E HA -0.148 4.200 4.350 -0.004 0.000 0.193 12 E C 2.062 178.677 176.600 0.026 0.000 0.989 12 E CA 1.386 57.804 56.400 0.029 0.000 0.800 12 E CB -0.009 29.700 29.700 0.014 0.000 0.746 12 E HN 0.215 nan 8.360 nan 0.000 0.452 13 V N 1.457 121.378 119.914 0.012 0.000 2.343 13 V HA -0.250 3.867 4.120 -0.004 0.000 0.247 13 V C 2.630 178.715 176.094 -0.016 0.000 1.051 13 V CA 1.763 64.062 62.300 -0.002 0.000 1.036 13 V CB -0.933 30.883 31.823 -0.012 0.000 0.654 13 V HN 0.353 nan 8.190 nan 0.000 0.451 14 A N -0.889 121.923 122.820 -0.014 0.000 1.933 14 A HA -0.227 4.090 4.320 -0.004 0.000 0.218 14 A C 2.531 180.127 177.584 0.021 0.000 1.175 14 A CA 2.186 54.178 52.037 -0.074 0.000 0.628 14 A CB -0.750 18.247 19.000 -0.005 0.000 0.814 14 A HN 0.451 nan 8.150 nan 0.000 0.444 15 S N -0.518 115.272 115.700 0.150 0.000 2.359 15 S HA -0.174 4.294 4.470 -0.004 0.000 0.224 15 S C 2.029 176.733 174.600 0.173 0.000 1.035 15 S CA 1.731 60.067 58.200 0.226 0.000 1.018 15 S CB -0.270 63.006 63.200 0.128 0.000 0.876 15 S HN 0.628 nan 8.310 nan 0.000 0.448 16 K N 0.579 121.030 120.400 0.085 0.000 2.103 16 K HA -0.078 4.240 4.320 -0.004 0.000 0.207 16 K C 2.015 178.666 176.600 0.084 0.000 1.048 16 K CA 1.190 57.522 56.287 0.076 0.000 0.930 16 K CB -0.332 32.186 32.500 0.030 0.000 0.716 16 K HN 0.377 nan 8.250 nan 0.000 0.444 17 L N -0.534 120.692 121.223 0.005 0.000 2.072 17 L HA -0.147 4.191 4.340 -0.004 0.000 0.205 17 L C 2.271 179.117 176.870 -0.040 0.000 1.079 17 L CA 1.049 55.851 54.840 -0.064 0.000 0.752 17 L CB -0.517 41.436 42.059 -0.176 0.000 0.906 17 L HN 0.105 nan 8.230 nan 0.000 0.436 18 Y N -0.629 119.700 120.300 0.048 0.000 2.165 18 Y HA -0.306 4.240 4.550 -0.006 0.000 0.286 18 Y C 2.787 178.717 175.900 0.051 0.000 1.155 18 Y CA 1.866 59.991 58.100 0.042 0.000 1.164 18 Y CB -0.798 37.689 38.460 0.045 0.000 0.978 18 Y HN 0.215 nan 8.280 nan 0.000 0.513 19 H N -0.228 118.941 119.070 0.165 0.000 2.326 19 H HA -0.100 4.457 4.556 0.002 0.000 0.301 19 H C 1.814 177.177 175.328 0.057 0.000 1.081 19 H CA 2.074 58.176 56.048 0.091 0.000 1.334 19 H CB -0.314 29.487 29.762 0.066 0.000 1.385 19 H HN 0.368 nan 8.280 nan 0.000 0.504 20 N N -0.476 118.291 118.700 0.112 0.000 2.166 20 N HA -0.143 4.594 4.740 -0.004 0.000 0.186 20 N C 1.952 177.456 175.510 -0.011 0.000 1.019 20 N CA 0.616 53.689 53.050 0.039 0.000 0.856 20 N CB -0.081 38.435 38.487 0.048 0.000 0.993 20 N HN 0.419 nan 8.380 nan 0.000 0.426 21 A N 1.375 124.197 122.820 0.004 0.000 1.902 21 A HA -0.196 4.122 4.320 -0.004 0.000 0.217 21 A C 2.017 179.589 177.584 -0.020 0.000 1.181 21 A CA 1.612 53.650 52.037 0.001 0.000 0.623 21 A CB -0.709 18.308 19.000 0.028 0.000 0.818 21 A HN 0.282 nan 8.150 nan 0.000 0.443 22 N N -0.099 118.573 118.700 -0.046 0.000 2.120 22 N HA -0.163 4.575 4.740 -0.004 0.000 0.188 22 N C 1.649 177.090 175.510 -0.115 0.000 1.024 22 N CA 1.956 54.955 53.050 -0.086 0.000 0.852 22 N CB -0.297 38.113 38.487 -0.128 0.000 1.003 22 N HN 0.627 nan 8.380 nan 0.000 0.424 23 E N -0.175 119.925 120.200 -0.166 0.000 2.077 23 E HA -0.151 4.197 4.350 -0.004 0.000 0.193 23 E C 1.993 178.559 176.600 -0.056 0.000 0.989 23 E CA 0.996 57.324 56.400 -0.121 0.000 0.800 23 E CB -0.147 29.491 29.700 -0.103 0.000 0.746 23 E HN 0.414 nan 8.360 nan 0.000 0.452 24 L N 0.478 121.677 121.223 -0.040 0.000 2.093 24 L HA -0.140 4.198 4.340 -0.004 0.000 0.208 24 L C 2.606 179.463 176.870 -0.020 0.000 1.085 24 L CA 0.825 55.652 54.840 -0.022 0.000 0.755 24 L CB -0.473 41.578 42.059 -0.014 0.000 0.904 24 L HN 0.138 nan 8.230 nan 0.000 0.435 25 A N 0.311 123.117 122.820 -0.023 0.000 1.908 25 A HA -0.227 4.090 4.320 -0.004 0.000 0.218 25 A C 2.392 179.965 177.584 -0.019 0.000 1.181 25 A CA 1.628 53.655 52.037 -0.018 0.000 0.627 25 A CB -0.471 18.519 19.000 -0.016 0.000 0.818 25 A HN 0.318 nan 8.150 nan 0.000 0.445 26 R N -0.875 119.608 120.500 -0.028 0.000 2.073 26 R HA -0.073 4.265 4.340 -0.004 0.000 0.234 26 R C 2.065 178.355 176.300 -0.017 0.000 1.134 26 R CA 1.452 57.538 56.100 -0.025 0.000 0.952 26 R CB -0.569 29.710 30.300 -0.034 0.000 0.850 26 R HN 0.380 nan 8.270 nan 0.000 0.433 27 V N 1.011 120.915 119.914 -0.016 0.000 2.295 27 V HA -0.256 3.862 4.120 -0.004 0.000 0.246 27 V C 2.425 178.515 176.094 -0.008 0.000 1.049 27 V CA 1.982 64.276 62.300 -0.010 0.000 1.024 27 V CB -0.716 31.102 31.823 -0.008 0.000 0.648 27 V HN 0.436 nan 8.190 nan 0.000 0.447 28 A N -0.542 122.273 122.820 -0.008 0.000 1.908 28 A HA -0.270 4.048 4.320 -0.004 0.000 0.218 28 A C 2.365 179.946 177.584 -0.006 0.000 1.181 28 A CA 2.100 54.134 52.037 -0.006 0.000 0.627 28 A CB -0.515 18.481 19.000 -0.006 0.000 0.818 28 A HN 0.405 nan 8.150 nan 0.000 0.445 29 K N -0.284 120.112 120.400 -0.007 0.000 2.026 29 K HA -0.106 4.212 4.320 -0.004 0.000 0.208 29 K C 2.005 178.602 176.600 -0.005 0.000 1.048 29 K CA 1.591 57.874 56.287 -0.006 0.000 0.929 29 K CB -0.583 31.913 32.500 -0.007 0.000 0.713 29 K HN 0.511 nan 8.250 nan 0.000 0.439 30 L N 1.020 122.240 121.223 -0.005 0.000 2.013 30 L HA -0.227 4.111 4.340 -0.004 0.000 0.212 30 L C 2.384 179.252 176.870 -0.003 0.000 1.073 30 L CA 1.276 56.114 54.840 -0.004 0.000 0.753 30 L CB -0.153 41.904 42.059 -0.004 0.000 0.890 30 L HN 0.197 nan 8.230 nan 0.000 0.432 31 L N -1.406 119.815 121.223 -0.003 0.000 2.156 31 L HA -0.063 4.275 4.340 -0.004 0.000 0.208 31 L C 2.525 179.394 176.870 -0.002 0.000 1.095 31 L CA 0.882 55.721 54.840 -0.002 0.000 0.770 31 L CB -0.956 41.102 42.059 -0.002 0.000 0.914 31 L HN 0.331 nan 8.230 nan 0.000 0.439 32 G N -0.556 108.243 108.800 -0.002 0.000 2.448 32 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.219 32 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.219 32 G C 0.797 175.696 174.900 -0.002 0.000 1.127 32 G CA 0.102 45.201 45.100 -0.002 0.000 0.766 32 G HN 0.355 nan 8.290 nan 0.000 0.552 33 E N 0.000 120.199 120.200 -0.002 0.000 2.725 33 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 33 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 33 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 33 E HN 0.000 nan 8.360 nan 0.000 0.440