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 1wy3_1_A DATA FIRST_RESID 42 DATA SEQUENCE LSDEDFKAVF GMTRSAFANL PLWXQQHLKK EKGLF 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 42 L HA 0.000 4.368 4.340 0.046 0.000 0.249 42 L C 0.000 176.928 176.870 0.096 0.000 1.165 42 L CA 0.000 54.892 54.840 0.086 0.000 0.813 42 L CB 0.000 42.174 42.059 0.191 0.000 0.961 43 S N 2.517 118.261 115.700 0.073 0.000 2.589 43 S HA 0.004 4.501 4.470 0.046 0.000 0.265 43 S C 0.572 175.236 174.600 0.105 0.000 1.342 43 S CA -0.380 57.859 58.200 0.064 0.000 1.005 43 S CB 1.246 64.473 63.200 0.045 0.000 0.909 43 S HN 0.402 8.892 8.310 0.057 -0.146 0.555 44 D N 2.226 122.667 120.400 0.067 0.000 2.123 44 D HA -0.313 4.374 4.640 0.078 0.000 0.196 44 D C 2.091 178.470 176.300 0.131 0.000 0.992 44 D CA 3.437 57.484 54.000 0.078 0.000 0.833 44 D CB -0.555 40.260 40.800 0.024 0.000 0.954 44 D HN 0.564 8.958 8.370 0.040 0.000 0.455 45 E N -1.326 118.929 120.200 0.091 0.000 2.072 45 E HA -0.243 4.160 4.350 0.089 0.000 0.191 45 E C 2.416 179.073 176.600 0.094 0.000 0.985 45 E CA 2.956 59.406 56.400 0.084 0.000 0.801 45 E CB -0.405 29.325 29.700 0.049 0.000 0.750 45 E HN 0.243 8.645 8.360 0.069 0.000 0.452 46 D N 0.143 120.598 120.400 0.092 0.000 2.144 46 D HA -0.239 4.419 4.640 0.030 0.000 0.199 46 D C 2.289 178.648 176.300 0.099 0.000 0.984 46 D CA 3.068 57.108 54.000 0.066 0.000 0.834 46 D CB -0.403 40.426 40.800 0.047 0.000 0.955 46 D HN -0.362 8.060 8.370 0.087 0.000 0.465 47 F N 1.124 121.110 119.950 0.061 0.000 2.069 47 F HA -0.437 4.212 4.527 0.204 0.000 0.298 47 F C 1.085 176.981 175.800 0.160 0.000 1.113 47 F CA 3.746 61.836 58.000 0.150 0.000 1.214 47 F CB 0.318 39.394 39.000 0.126 0.000 0.978 47 F HN -0.035 8.455 8.300 0.316 0.000 0.474 48 K N -1.433 119.178 120.400 0.353 0.000 2.103 48 K HA -0.337 4.373 4.320 0.300 -0.210 0.207 48 K C 2.617 179.270 176.600 0.089 0.000 1.048 48 K CA 3.126 59.552 56.287 0.232 0.000 0.930 48 K CB -0.137 32.470 32.500 0.177 0.000 0.716 48 K HN -0.339 8.127 8.250 0.359 0.000 0.444 49 A N -0.626 122.215 122.820 0.035 0.000 1.902 49 A HA -0.182 4.131 4.320 -0.011 0.000 0.217 49 A C 1.559 179.073 177.584 -0.116 0.000 1.181 49 A CA 2.868 54.888 52.037 -0.028 0.000 0.623 49 A CB -0.561 18.420 19.000 -0.032 0.000 0.818 49 A HN -0.430 7.755 8.150 0.058 0.000 0.443 50 V N -2.486 117.286 119.914 -0.237 0.000 2.323 50 V HA -0.253 3.636 4.120 -0.386 0.000 0.244 50 V C 1.256 177.008 176.094 -0.571 0.000 1.041 50 V CA 3.304 65.301 62.300 -0.504 0.000 1.025 50 V CB 0.105 31.434 31.823 -0.823 0.000 0.656 50 V HN -0.473 7.598 8.190 -0.199 0.000 0.451 51 F N -5.691 114.120 119.950 -0.232 0.000 2.731 51 F HA 0.042 4.500 4.527 -0.114 0.000 0.298 51 F C 0.966 176.748 175.800 -0.030 0.000 1.106 51 F CA -0.073 57.825 58.000 -0.169 0.000 1.329 51 F CB 0.970 39.759 39.000 -0.351 0.000 1.100 51 F HN -0.331 7.804 8.300 -0.275 0.000 0.592 52 G N -0.355 108.516 108.800 0.117 0.000 2.143 52 G HA2 -0.308 3.752 3.960 0.081 0.000 0.248 52 G HA3 -0.308 3.710 3.960 0.098 0.000 0.248 52 G C -1.055 173.937 174.900 0.152 0.000 0.991 52 G CA 0.538 45.705 45.100 0.112 0.000 0.689 52 G HN -0.112 8.217 8.290 0.065 0.000 0.522 53 M N -6.468 113.266 119.600 0.224 0.000 2.643 53 M HA 0.248 4.832 4.480 0.172 0.000 0.276 53 M C -1.919 174.580 176.300 0.332 0.000 1.200 53 M CA -1.032 54.410 55.300 0.237 0.000 0.863 53 M CB 2.423 35.166 32.600 0.238 0.000 1.711 53 M HN -0.976 7.442 8.290 0.259 0.028 0.492 54 T N -2.299 112.392 114.554 0.229 0.000 2.813 54 T HA 0.154 4.630 4.350 0.209 0.000 0.297 54 T C 1.200 175.964 174.700 0.107 0.000 1.036 54 T CA -1.479 60.724 62.100 0.171 0.000 1.044 54 T CB 1.565 70.469 68.868 0.061 0.000 0.993 54 T HN 0.132 8.474 8.240 0.169 0.000 0.535 55 R N 0.716 121.037 120.500 -0.299 0.000 2.105 55 R HA -0.394 3.302 4.340 -1.072 0.000 0.239 55 R C 2.354 178.550 176.300 -0.173 0.000 1.135 55 R CA 4.340 60.049 56.100 -0.652 0.000 0.967 55 R CB -0.416 29.421 30.300 -0.772 0.000 0.861 55 R HN 0.579 8.676 8.270 -0.288 0.000 0.442 56 S N -2.055 113.590 115.700 -0.091 0.000 2.387 56 S HA -0.149 4.294 4.470 -0.045 0.000 0.226 56 S C 1.477 176.082 174.600 0.008 0.000 1.026 56 S CA 2.399 60.577 58.200 -0.037 0.000 0.972 56 S CB -0.343 62.835 63.200 -0.037 0.000 0.814 56 S HN -0.192 8.041 8.310 -0.099 0.018 0.477 57 A N 2.000 124.847 122.820 0.045 0.000 1.902 57 A HA -0.267 4.063 4.320 0.017 0.000 0.217 57 A C 1.678 179.301 177.584 0.066 0.000 1.181 57 A CA 2.658 54.727 52.037 0.054 0.000 0.623 57 A CB -0.716 18.332 19.000 0.081 0.000 0.818 57 A HN -0.412 7.766 8.150 0.048 0.000 0.443 58 F N -0.252 119.685 119.950 -0.022 0.000 2.126 58 F HA -0.391 4.092 4.527 -0.074 0.000 0.299 58 F C 2.063 177.792 175.800 -0.117 0.000 1.096 58 F CA 3.157 61.123 58.000 -0.058 0.000 1.255 58 F CB 0.297 39.319 39.000 0.036 0.000 0.997 58 F HN -0.323 8.154 8.300 0.295 0.000 0.479 59 A N -3.715 119.148 122.820 0.070 0.000 2.121 59 A HA -0.242 4.055 4.320 -0.039 0.000 0.218 59 A C 0.334 177.852 177.584 -0.111 0.000 1.154 59 A CA 1.907 53.927 52.037 -0.028 0.000 0.679 59 A CB -0.636 18.364 19.000 0.000 0.000 0.795 59 A HN -0.359 7.851 8.150 0.125 0.015 0.458 60 N N -2.997 115.638 118.700 -0.109 0.000 2.446 60 N HA -0.104 4.576 4.740 -0.099 0.000 0.179 60 N C 0.311 175.711 175.510 -0.184 0.000 1.054 60 N CA 0.618 53.597 53.050 -0.117 0.000 0.905 60 N CB 0.530 38.971 38.487 -0.078 0.000 0.973 60 N HN -0.658 7.531 8.380 -0.080 0.143 0.448 61 L N 1.032 122.082 121.223 -0.289 0.000 2.467 61 L HA 0.043 4.184 4.340 -0.332 0.000 0.270 61 L C -1.732 174.899 176.870 -0.399 0.000 1.205 61 L CA -1.320 53.284 54.840 -0.392 0.000 0.828 61 L CB -0.507 41.203 42.059 -0.580 0.000 1.101 61 L HN -0.700 7.193 8.230 -0.309 0.151 0.479 62 P HA 0.028 4.313 4.420 -0.225 0.000 0.269 62 P C -0.032 177.002 177.300 -0.443 0.000 1.209 62 P CA -0.808 62.068 63.100 -0.373 0.000 0.776 62 P CB 0.793 32.251 31.700 -0.404 0.000 0.876 63 L N 1.777 122.867 121.223 -0.221 0.000 2.043 63 L HA -0.199 4.015 4.340 -0.211 0.000 0.212 63 L C -0.148 176.652 176.870 -0.117 0.000 1.075 63 L CA 2.179 56.926 54.840 -0.156 0.000 0.752 63 L CB -0.397 41.640 42.059 -0.037 0.000 0.891 63 L HN 0.389 8.536 8.230 -0.139 0.000 0.432 67 Q N 0.362 120.135 119.800 -0.045 0.000 2.123 67 Q HA -0.294 4.079 4.340 0.055 0.000 0.199 67 Q C 1.800 177.883 176.000 0.139 0.000 0.966 67 Q CA 2.911 58.752 55.803 0.064 0.000 0.845 67 Q CB 0.533 29.319 28.738 0.079 0.000 0.907 67 Q HN -0.069 8.150 8.270 -0.085 0.000 0.439 68 H N 0.958 120.066 119.070 0.064 0.000 2.319 68 H HA -0.311 4.320 4.556 0.124 0.000 0.297 68 H C 1.813 177.207 175.328 0.111 0.000 1.097 68 H CA 4.000 60.112 56.048 0.107 0.000 1.285 68 H CB -0.053 29.797 29.762 0.145 0.000 1.368 68 H HN -0.386 8.034 8.280 0.233 0.000 0.495 69 L N -1.654 119.754 121.223 0.310 0.000 2.072 69 L HA -0.234 4.325 4.340 0.365 0.000 0.205 69 L C 2.334 179.437 176.870 0.389 0.000 1.079 69 L CA 2.687 57.746 54.840 0.365 0.000 0.752 69 L CB -0.240 42.074 42.059 0.424 0.000 0.906 69 L HN -0.098 8.279 8.230 0.246 0.000 0.436 70 K N -0.612 119.974 120.400 0.310 0.000 2.032 70 K HA -0.418 4.184 4.320 0.470 0.000 0.209 70 K C 2.422 179.156 176.600 0.224 0.000 1.048 70 K CA 3.804 60.274 56.287 0.305 0.000 0.927 70 K CB -0.337 32.246 32.500 0.138 0.000 0.712 70 K HN -0.299 8.097 8.250 0.244 0.000 0.441 71 K N -1.784 118.697 120.400 0.134 0.000 2.057 71 K HA -0.298 4.076 4.320 0.089 0.000 0.207 71 K C 2.952 179.575 176.600 0.038 0.000 1.049 71 K CA 3.391 59.721 56.287 0.072 0.000 0.931 71 K CB -0.216 32.298 32.500 0.023 0.000 0.714 71 K HN -0.398 7.927 8.250 0.125 0.000 0.440 72 E N 0.470 120.677 120.200 0.011 0.000 2.085 72 E HA -0.253 4.068 4.350 -0.049 0.000 0.194 72 E C 1.724 178.331 176.600 0.011 0.000 0.994 72 E CA 2.634 59.025 56.400 -0.015 0.000 0.801 72 E CB -0.075 29.618 29.700 -0.011 0.000 0.743 72 E HN -0.454 7.917 8.360 0.018 0.000 0.453 73 K N -4.782 115.642 120.400 0.039 0.000 2.444 73 K HA 0.047 4.326 4.320 -0.067 0.000 0.193 73 K C -0.006 176.584 176.600 -0.016 0.000 1.024 73 K CA -0.853 55.409 56.287 -0.041 0.000 1.077 73 K CB -0.040 32.346 32.500 -0.190 0.000 0.833 73 K HN -0.527 7.767 8.250 0.102 0.017 0.517 74 G N -0.409 108.415 108.800 0.039 0.000 2.160 74 G HA2 -0.421 3.566 3.960 0.046 0.000 0.244 74 G HA3 -0.421 3.545 3.960 0.010 0.000 0.244 74 G C -0.843 174.096 174.900 0.066 0.000 1.022 74 G CA 0.680 45.804 45.100 0.039 0.000 0.741 74 G HN -0.481 7.667 8.290 0.058 0.176 0.508 75 L N -1.973 119.348 121.223 0.164 0.000 2.279 75 L HA 0.468 4.855 4.340 0.078 0.000 0.262 75 L C -0.427 176.693 176.870 0.416 0.000 1.019 75 L CA -0.820 54.152 54.840 0.220 0.000 0.823 75 L CB 1.881 44.120 42.059 0.300 0.000 1.358 75 L HN -0.490 7.864 8.230 0.206 0.000 0.432 76 F N 0.000 119.994 119.950 0.074 0.000 0.000 76 F HA 0.000 4.564 4.527 0.061 0.000 0.000 76 F CA 0.000 58.043 58.000 0.071 0.000 0.000 76 F CB 0.000 39.056 39.000 0.093 0.000 0.000 76 F HN 0.000 8.232 8.300 -0.114 0.000 0.000