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 3dpr_1_D DATA FIRST_RESID 2 DATA SEQUENCE AQVSRQXXXX XXXXXXXXXX XXXNYFNINY FKDAASNGAS KL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.462 177.584 -0.203 0.000 1.274 2 A CA 0.000 51.943 52.037 -0.157 0.000 0.836 2 A CB 0.000 18.904 19.000 -0.160 0.000 0.831 3 Q N 1.073 120.761 119.800 -0.187 0.000 2.423 3 Q HA 0.896 5.236 4.340 0.000 0.000 0.278 3 Q C -0.526 175.297 176.000 -0.294 0.000 1.097 3 Q CA -1.005 54.614 55.803 -0.308 0.000 0.809 3 Q CB 2.603 31.236 28.738 -0.174 0.000 1.391 3 Q HN 1.225 nan 8.270 nan 0.000 0.428 4 V N -2.017 117.619 119.914 -0.464 0.000 3.076 4 V HA 0.773 4.893 4.120 0.000 0.000 0.311 4 V C -0.815 175.271 176.094 -0.013 0.000 1.346 4 V CA -0.973 61.197 62.300 -0.217 0.000 1.056 4 V CB 1.530 33.261 31.823 -0.153 0.000 1.093 4 V HN 0.823 nan 8.190 nan 0.000 0.468 5 S N 0.813 116.561 115.700 0.080 0.000 2.605 5 S HA 0.688 5.158 4.470 0.000 0.000 0.308 5 S C -0.282 174.404 174.600 0.142 0.000 1.113 5 S CA -0.686 57.592 58.200 0.130 0.000 1.049 5 S CB 1.118 64.359 63.200 0.069 0.000 1.001 5 S HN 1.180 nan 8.310 nan 0.000 0.480 6 R N 2.829 123.422 120.500 0.154 0.000 2.745 6 R HA 0.700 5.040 4.340 0.000 0.000 0.214 6 R C 0.376 176.708 176.300 0.053 0.000 1.456 6 R CA -0.048 56.109 56.100 0.095 0.000 0.974 6 R CB -1.091 29.250 30.300 0.070 0.000 2.210 6 R HN 0.642 nan 8.270 nan 0.000 0.520 26 Y N 0.206 120.549 120.300 0.072 0.000 2.571 26 Y HA 0.701 5.251 4.550 0.000 0.000 0.341 26 Y C -1.159 174.859 175.900 0.198 0.000 1.076 26 Y CA -1.527 56.639 58.100 0.110 0.000 1.029 26 Y CB 0.884 39.405 38.460 0.103 0.000 1.308 26 Y HN 0.418 nan 8.280 nan 0.000 0.461 27 F N 2.805 122.766 119.950 0.019 0.000 2.378 27 F HA 0.748 5.275 4.527 0.000 0.000 0.325 27 F C -0.847 174.981 175.800 0.048 0.000 1.097 27 F CA -0.626 57.331 58.000 -0.072 0.000 1.079 27 F CB 1.522 40.519 39.000 -0.006 0.000 1.240 27 F HN 0.857 nan 8.300 nan 0.000 0.519 28 N N 3.231 121.699 118.700 -0.388 0.000 3.547 28 N HA 0.267 5.007 4.740 0.000 0.000 0.203 28 N C -1.985 173.226 175.510 -0.498 0.000 1.410 28 N CA -0.801 52.017 53.050 -0.386 0.000 0.811 28 N CB 0.526 39.105 38.487 0.155 0.000 1.665 28 N HN 0.656 nan 8.380 nan 0.000 0.686 29 I N -0.633 119.465 120.570 -0.787 0.000 3.062 29 I HA 0.536 4.706 4.170 0.000 0.000 0.316 29 I C -0.187 175.580 176.117 -0.583 0.000 1.041 29 I CA -0.987 59.974 61.300 -0.564 0.000 1.069 29 I CB 0.768 38.434 38.000 -0.557 0.000 1.300 29 I HN 0.400 nan 8.210 nan 0.000 0.518 30 N N 1.179 119.658 118.700 -0.368 0.000 2.426 30 N HA 0.284 5.024 4.740 0.000 0.000 0.257 30 N C -0.643 174.730 175.510 -0.228 0.000 1.002 30 N CA -0.454 52.472 53.050 -0.207 0.000 0.942 30 N CB 0.752 39.229 38.487 -0.017 0.000 1.112 30 N HN 0.593 nan 8.380 nan 0.000 0.499 31 Y N 0.538 120.810 120.300 -0.046 0.000 2.561 31 Y HA 0.095 4.645 4.550 0.000 0.000 0.291 31 Y C 0.090 175.751 175.900 -0.399 0.000 1.141 31 Y CA 0.118 58.084 58.100 -0.223 0.000 1.303 31 Y CB -0.034 38.250 38.460 -0.293 0.000 1.015 31 Y HN 0.422 nan 8.280 nan 0.000 0.547 32 F N 0.923 120.956 119.950 0.138 0.000 2.422 32 F HA 0.304 4.831 4.527 0.000 0.000 0.333 32 F C 1.347 177.167 175.800 0.035 0.000 1.095 32 F CA -1.464 56.585 58.000 0.082 0.000 1.038 32 F CB 1.365 40.416 39.000 0.084 0.000 1.156 32 F HN -0.253 nan 8.300 nan 0.000 0.483 33 K N 0.815 121.376 120.400 0.267 0.000 2.365 33 K HA 0.012 4.332 4.320 0.000 0.000 0.197 33 K C -0.488 176.184 176.600 0.120 0.000 1.042 33 K CA 0.755 57.123 56.287 0.136 0.000 0.987 33 K CB 0.160 32.719 32.500 0.099 0.000 0.779 33 K HN 0.525 nan 8.250 nan 0.000 0.484 34 D N 0.117 120.606 120.400 0.148 0.000 2.163 34 D HA 0.188 4.828 4.640 0.000 0.000 0.248 34 D C 0.543 176.876 176.300 0.055 0.000 1.035 34 D CA 0.050 54.095 54.000 0.076 0.000 0.872 34 D CB 2.031 42.860 40.800 0.048 0.000 1.183 34 D HN 0.135 nan 8.370 nan 0.000 0.445 35 A N 2.578 125.417 122.820 0.032 0.000 1.917 35 A HA -0.218 4.102 4.320 0.000 0.000 0.219 35 A C 1.953 179.543 177.584 0.011 0.000 1.182 35 A CA 2.392 54.441 52.037 0.022 0.000 0.633 35 A CB -0.464 18.543 19.000 0.012 0.000 0.819 35 A HN 0.623 nan 8.150 nan 0.000 0.448 36 A N -1.006 121.810 122.820 -0.007 0.000 1.969 36 A HA 0.011 4.331 4.320 0.000 0.000 0.218 36 A C 2.330 179.881 177.584 -0.055 0.000 1.169 36 A CA 1.709 53.730 52.037 -0.027 0.000 0.635 36 A CB -0.804 18.175 19.000 -0.036 0.000 0.810 36 A HN 0.445 nan 8.150 nan 0.000 0.445 37 S N 0.753 116.404 115.700 -0.082 0.000 2.423 37 S HA -0.123 4.347 4.470 0.000 0.000 0.238 37 S C 0.812 175.365 174.600 -0.079 0.000 1.028 37 S CA 0.682 58.766 58.200 -0.195 0.000 1.000 37 S CB -0.533 62.534 63.200 -0.222 0.000 0.797 37 S HN 0.661 nan 8.310 nan 0.000 0.487 38 N N 1.156 119.868 118.700 0.020 0.000 2.444 38 N HA 0.315 5.055 4.740 0.000 0.000 0.255 38 N C 0.740 176.282 175.510 0.053 0.000 1.255 38 N CA 0.301 53.394 53.050 0.072 0.000 0.933 38 N CB 0.119 38.644 38.487 0.063 0.000 1.143 38 N HN 0.240 nan 8.380 nan 0.000 0.453 39 G N -0.449 108.401 108.800 0.084 0.000 2.590 39 G HA2 0.348 4.308 3.960 0.000 0.000 0.276 39 G HA3 0.348 4.308 3.960 0.000 0.000 0.276 39 G C -0.261 174.667 174.900 0.047 0.000 1.337 39 G CA -0.118 45.025 45.100 0.071 0.000 1.030 39 G HN 0.679 nan 8.290 nan 0.000 0.534 40 A N -0.488 122.358 122.820 0.043 0.000 2.462 40 A HA 0.516 4.836 4.320 0.000 0.000 0.243 40 A C 0.998 178.604 177.584 0.037 0.000 1.076 40 A CA 0.082 52.137 52.037 0.030 0.000 0.773 40 A CB 0.095 19.108 19.000 0.022 0.000 1.010 40 A HN 0.683 nan 8.150 nan 0.000 0.493 41 S N 0.736 116.453 115.700 0.028 0.000 2.606 41 S HA 0.218 4.688 4.470 0.000 0.000 0.257 41 S C 0.723 175.345 174.600 0.036 0.000 1.327 41 S CA -0.260 57.958 58.200 0.030 0.000 0.984 41 S CB 0.306 63.518 63.200 0.020 0.000 0.941 41 S HN 0.681 nan 8.310 nan 0.000 0.576 42 K N -0.119 120.304 120.400 0.038 0.000 2.419 42 K HA 0.629 4.949 4.320 0.000 0.000 0.246 42 K C -1.034 175.583 176.600 0.027 0.000 1.037 42 K CA -0.649 55.662 56.287 0.040 0.000 0.982 42 K CB 0.295 32.826 32.500 0.051 0.000 1.283 42 K HN 0.236 nan 8.250 nan 0.000 0.500 43 L N 0.000 121.239 121.223 0.027 0.000 2.949 43 L HA 0.000 4.340 4.340 0.000 0.000 0.249 43 L CA 0.000 54.852 54.840 0.019 0.000 0.813 43 L CB 0.000 42.070 42.059 0.018 0.000 0.961 43 L HN 0.000 nan 8.230 nan 0.000 0.502