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_F DATA FIRST_RESID 3 DATA SEQUENCE LKQVADKLEE VASKLYHNAN ELARVAKLLG ER 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.872 176.870 0.003 0.000 1.165 3 L CA 0.000 54.841 54.840 0.002 0.000 0.813 3 L CB 0.000 42.060 42.059 0.002 0.000 0.961 4 K N 0.253 120.655 120.400 0.003 0.000 2.026 4 K HA -0.164 4.157 4.320 0.001 0.000 0.208 4 K C 1.748 178.351 176.600 0.004 0.000 1.048 4 K CA 2.038 58.327 56.287 0.004 0.000 0.929 4 K CB 0.157 32.659 32.500 0.004 0.000 0.713 4 K HN 0.299 nan 8.250 nan 0.000 0.439 5 Q N 0.626 120.428 119.800 0.003 0.000 2.230 5 Q HA -0.031 4.310 4.340 0.001 0.000 0.202 5 Q C 1.844 177.845 176.000 0.003 0.000 0.963 5 Q CA 0.924 56.729 55.803 0.003 0.000 0.866 5 Q CB -0.051 28.688 28.738 0.002 0.000 0.931 5 Q HN 0.099 nan 8.270 nan 0.000 0.452 6 V N 0.469 120.385 119.914 0.002 0.000 2.307 6 V HA -0.231 3.890 4.120 0.001 0.000 0.245 6 V C 2.262 178.358 176.094 0.003 0.000 1.045 6 V CA 1.718 64.019 62.300 0.002 0.000 1.024 6 V CB -1.295 30.529 31.823 0.001 0.000 0.651 6 V HN 0.466 nan 8.190 nan 0.000 0.449 7 A N -0.009 122.814 122.820 0.005 0.000 1.902 7 A HA -0.258 4.063 4.320 0.001 0.000 0.217 7 A C 1.981 179.570 177.584 0.010 0.000 1.181 7 A CA 2.055 54.097 52.037 0.007 0.000 0.623 7 A CB -0.638 18.367 19.000 0.008 0.000 0.818 7 A HN 0.538 nan 8.150 nan 0.000 0.443 8 D N -0.025 120.380 120.400 0.009 0.000 2.144 8 D HA -0.151 4.490 4.640 0.001 0.000 0.199 8 D C 2.024 178.330 176.300 0.010 0.000 0.984 8 D CA 1.742 55.749 54.000 0.010 0.000 0.834 8 D CB -0.205 40.600 40.800 0.008 0.000 0.955 8 D HN 0.826 nan 8.370 nan 0.000 0.465 9 K N 0.382 120.785 120.400 0.006 0.000 2.243 9 K HA 0.066 4.387 4.320 0.001 0.000 0.201 9 K C 2.235 178.836 176.600 0.001 0.000 1.051 9 K CA 0.269 56.558 56.287 0.003 0.000 0.970 9 K CB -0.278 32.222 32.500 -0.000 0.000 0.755 9 K HN 0.097 nan 8.250 nan 0.000 0.465 10 L N 1.462 122.686 121.223 0.002 0.000 2.083 10 L HA -0.135 4.206 4.340 0.001 0.000 0.209 10 L C 2.673 179.546 176.870 0.005 0.000 1.083 10 L CA 1.485 56.325 54.840 -0.001 0.000 0.752 10 L CB -0.342 41.717 42.059 0.000 0.000 0.899 10 L HN 0.324 nan 8.230 nan 0.000 0.433 11 E N 0.588 120.798 120.200 0.017 0.000 2.150 11 E HA -0.258 4.093 4.350 0.001 0.000 0.193 11 E C 1.959 178.581 176.600 0.037 0.000 0.985 11 E CA 1.316 57.737 56.400 0.035 0.000 0.814 11 E CB -0.028 29.695 29.700 0.039 0.000 0.752 11 E HN 0.400 nan 8.360 nan 0.000 0.466 12 E N -0.213 120.000 120.200 0.022 0.000 2.058 12 E HA -0.176 4.175 4.350 0.001 0.000 0.194 12 E C 2.056 178.662 176.600 0.011 0.000 0.997 12 E CA 1.535 57.946 56.400 0.018 0.000 0.801 12 E CB -0.182 29.522 29.700 0.008 0.000 0.746 12 E HN 0.257 nan 8.360 nan 0.000 0.450 13 V N 0.747 120.658 119.914 -0.004 0.000 2.427 13 V HA -0.168 3.953 4.120 0.001 0.000 0.248 13 V C 2.312 178.379 176.094 -0.046 0.000 1.051 13 V CA 1.908 64.195 62.300 -0.022 0.000 1.048 13 V CB -0.409 31.397 31.823 -0.028 0.000 0.666 13 V HN 0.458 nan 8.190 nan 0.000 0.456 14 A N -0.510 122.281 122.820 -0.048 0.000 1.892 14 A HA -0.232 4.089 4.320 0.001 0.000 0.218 14 A C 2.457 179.986 177.584 -0.092 0.000 1.188 14 A CA 2.624 54.586 52.037 -0.125 0.000 0.631 14 A CB -1.027 17.954 19.000 -0.032 0.000 0.822 14 A HN 0.588 nan 8.150 nan 0.000 0.447 15 S N -0.341 115.420 115.700 0.101 0.000 2.368 15 S HA -0.161 4.310 4.470 0.001 0.000 0.225 15 S C 1.941 176.637 174.600 0.159 0.000 1.030 15 S CA 1.654 59.987 58.200 0.223 0.000 0.999 15 S CB -0.248 63.041 63.200 0.148 0.000 0.844 15 S HN 0.630 nan 8.310 nan 0.000 0.459 16 K N 0.909 121.346 120.400 0.061 0.000 2.057 16 K HA 0.029 4.350 4.320 0.001 0.000 0.207 16 K C 2.000 178.631 176.600 0.051 0.000 1.049 16 K CA 0.919 57.231 56.287 0.043 0.000 0.931 16 K CB -0.346 32.151 32.500 -0.004 0.000 0.714 16 K HN 0.304 nan 8.250 nan 0.000 0.440 17 L N -0.189 121.010 121.223 -0.039 0.000 2.083 17 L HA -0.203 4.138 4.340 0.001 0.000 0.209 17 L C 2.234 179.063 176.870 -0.069 0.000 1.083 17 L CA 1.443 56.225 54.840 -0.097 0.000 0.752 17 L CB -0.562 41.366 42.059 -0.217 0.000 0.899 17 L HN 0.225 nan 8.230 nan 0.000 0.433 18 Y N -0.960 119.371 120.300 0.052 0.000 2.145 18 Y HA -0.333 4.218 4.550 0.002 0.000 0.286 18 Y C 2.808 178.740 175.900 0.054 0.000 1.145 18 Y CA 1.707 59.832 58.100 0.042 0.000 1.148 18 Y CB -0.489 37.992 38.460 0.035 0.000 0.981 18 Y HN 0.199 nan 8.280 nan 0.000 0.507 19 H N 0.223 119.387 119.070 0.157 0.000 2.319 19 H HA -0.189 4.367 4.556 -0.001 0.000 0.297 19 H C 1.749 177.109 175.328 0.054 0.000 1.097 19 H CA 2.397 58.496 56.048 0.086 0.000 1.285 19 H CB -0.262 29.536 29.762 0.060 0.000 1.368 19 H HN 0.380 nan 8.280 nan 0.000 0.495 20 N N -0.324 118.500 118.700 0.207 0.000 2.120 20 N HA -0.150 4.591 4.740 0.001 0.000 0.188 20 N C 2.060 177.601 175.510 0.051 0.000 1.024 20 N CA 0.777 53.900 53.050 0.122 0.000 0.852 20 N CB -0.153 38.379 38.487 0.075 0.000 1.003 20 N HN 0.435 nan 8.380 nan 0.000 0.424 21 A N 1.523 124.371 122.820 0.047 0.000 1.902 21 A HA -0.164 4.157 4.320 0.001 0.000 0.217 21 A C 1.885 179.480 177.584 0.018 0.000 1.181 21 A CA 1.487 53.545 52.037 0.035 0.000 0.623 21 A CB -0.425 18.611 19.000 0.060 0.000 0.818 21 A HN 0.223 nan 8.150 nan 0.000 0.443 22 N N -0.344 118.356 118.700 -0.001 0.000 2.142 22 N HA -0.123 4.618 4.740 0.001 0.000 0.186 22 N C 1.684 177.149 175.510 -0.075 0.000 1.023 22 N CA 1.553 54.573 53.050 -0.050 0.000 0.852 22 N CB -0.406 38.019 38.487 -0.104 0.000 0.998 22 N HN 0.619 nan 8.380 nan 0.000 0.424 23 E N 0.934 121.077 120.200 -0.094 0.000 2.077 23 E HA 0.001 4.352 4.350 0.001 0.000 0.193 23 E C 1.935 178.523 176.600 -0.020 0.000 0.989 23 E CA 0.685 57.049 56.400 -0.060 0.000 0.800 23 E CB -0.258 29.429 29.700 -0.022 0.000 0.746 23 E HN 0.287 nan 8.360 nan 0.000 0.452 24 L N -0.270 120.950 121.223 -0.006 0.000 2.083 24 L HA -0.158 4.183 4.340 0.001 0.000 0.209 24 L C 2.462 179.330 176.870 -0.003 0.000 1.083 24 L CA 1.104 55.945 54.840 0.001 0.000 0.752 24 L CB -0.612 41.451 42.059 0.007 0.000 0.899 24 L HN 0.213 nan 8.230 nan 0.000 0.433 25 A N 0.153 122.970 122.820 -0.006 0.000 1.902 25 A HA -0.194 4.127 4.320 0.001 0.000 0.217 25 A C 2.387 179.965 177.584 -0.010 0.000 1.181 25 A CA 1.385 53.419 52.037 -0.006 0.000 0.623 25 A CB -0.410 18.587 19.000 -0.005 0.000 0.818 25 A HN 0.325 nan 8.150 nan 0.000 0.443 26 R N -0.768 119.721 120.500 -0.017 0.000 2.075 26 R HA -0.050 4.290 4.340 0.001 0.000 0.232 26 R C 2.018 178.312 176.300 -0.009 0.000 1.126 26 R CA 1.375 57.465 56.100 -0.016 0.000 0.963 26 R CB -0.521 29.765 30.300 -0.025 0.000 0.858 26 R HN 0.385 nan 8.270 nan 0.000 0.435 27 V N 1.123 121.033 119.914 -0.007 0.000 2.427 27 V HA -0.223 3.897 4.120 0.001 0.000 0.248 27 V C 2.445 178.538 176.094 -0.001 0.000 1.051 27 V CA 1.919 64.218 62.300 -0.002 0.000 1.048 27 V CB -0.658 31.165 31.823 0.001 0.000 0.666 27 V HN 0.392 nan 8.190 nan 0.000 0.456 28 A N -0.268 122.552 122.820 -0.002 0.000 1.902 28 A HA -0.240 4.081 4.320 0.001 0.000 0.217 28 A C 2.370 179.953 177.584 -0.001 0.000 1.181 28 A CA 2.009 54.045 52.037 -0.001 0.000 0.623 28 A CB -0.483 18.517 19.000 0.000 0.000 0.818 28 A HN 0.400 nan 8.150 nan 0.000 0.443 29 K N -0.353 120.045 120.400 -0.003 0.000 2.057 29 K HA -0.109 4.212 4.320 0.001 0.000 0.207 29 K C 1.938 178.537 176.600 -0.003 0.000 1.049 29 K CA 1.525 57.810 56.287 -0.003 0.000 0.931 29 K CB -0.513 31.984 32.500 -0.005 0.000 0.714 29 K HN 0.376 nan 8.250 nan 0.000 0.440 30 L N 1.232 122.453 121.223 -0.003 0.000 1.989 30 L HA -0.183 4.158 4.340 0.001 0.000 0.211 30 L C 2.406 179.275 176.870 -0.001 0.000 1.071 30 L CA 1.431 56.270 54.840 -0.002 0.000 0.749 30 L CB -0.286 41.772 42.059 -0.001 0.000 0.890 30 L HN 0.168 nan 8.230 nan 0.000 0.431 31 L N -1.583 119.639 121.223 -0.000 0.000 2.313 31 L HA -0.042 4.299 4.340 0.001 0.000 0.214 31 L C 2.265 179.135 176.870 0.000 0.000 1.119 31 L CA 0.797 55.637 54.840 0.000 0.000 0.809 31 L CB -0.826 41.233 42.059 0.001 0.000 0.933 31 L HN 0.391 nan 8.230 nan 0.000 0.449 32 G N -0.728 108.072 108.800 -0.000 0.000 2.650 32 G HA2 -0.120 3.841 3.960 0.001 0.000 0.214 32 G HA3 -0.120 3.841 3.960 0.001 0.000 0.214 32 G C 1.309 176.209 174.900 -0.000 0.000 1.136 32 G CA 0.014 45.114 45.100 -0.000 0.000 0.789 32 G HN 0.393 nan 8.290 nan 0.000 0.536 33 E N -0.466 119.733 120.200 -0.001 0.000 2.400 33 E HA 0.174 4.525 4.350 0.001 0.000 0.195 33 E C 0.730 177.330 176.600 -0.000 0.000 1.012 33 E CA -0.381 56.019 56.400 -0.001 0.000 0.875 33 E CB 0.429 30.128 29.700 -0.001 0.000 0.859 33 E HN 0.214 nan 8.360 nan 0.000 0.498 34 R N 0.000 120.500 120.500 -0.000 0.000 0.000 34 R HA 0.000 4.341 4.340 0.001 0.000 0.000 34 R CA 0.000 56.100 56.100 0.000 0.000 0.000 34 R CB 0.000 30.300 30.300 0.000 0.000 0.000 34 R HN 0.000 nan 8.270 nan 0.000 0.000