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 1qiy_1_H DATA FIRST_RESID 1 DATA SEQUENCE FVNQYLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.836 175.800 0.060 0.000 0.967 1 F CA 0.000 58.019 58.000 0.031 0.000 1.383 1 F CB 0.000 39.029 39.000 0.049 0.000 1.145 2 V N 1.756 121.791 119.914 0.201 0.000 2.332 2 V HA -0.345 5.162 4.120 2.311 0.000 0.248 2 V C 2.218 178.460 176.094 0.248 0.000 1.055 2 V CA 2.551 64.961 62.300 0.184 0.000 1.038 2 V CB -0.508 31.382 31.823 0.112 0.000 0.651 2 V HN 0.899 nan 8.190 nan 0.000 0.450 3 N N 0.998 119.825 118.700 0.211 0.000 2.043 3 N HA -0.288 5.838 4.740 2.311 0.000 0.193 3 N C 1.782 177.386 175.510 0.157 0.000 1.037 3 N CA 2.140 55.280 53.050 0.150 0.000 0.851 3 N CB -0.828 37.712 38.487 0.089 0.000 1.027 3 N HN 0.574 nan 8.380 nan 0.000 0.422 4 Q N -1.259 118.651 119.800 0.184 0.000 2.119 4 Q HA -0.113 5.614 4.340 2.311 0.000 0.201 4 Q C 1.813 177.947 176.000 0.224 0.000 0.972 4 Q CA 1.147 57.054 55.803 0.173 0.000 0.847 4 Q CB -0.282 28.566 28.738 0.184 0.000 0.903 4 Q HN 0.502 nan 8.270 nan 0.000 0.433 5 Y N 0.930 121.311 120.300 0.135 0.000 2.181 5 Y HA -0.209 4.394 4.550 0.088 0.000 0.288 5 Y C 1.658 177.614 175.900 0.092 0.000 1.146 5 Y CA 1.367 59.536 58.100 0.115 0.000 1.164 5 Y CB -0.043 38.478 38.460 0.102 0.000 0.982 5 Y HN 0.029 nan 8.280 nan 0.000 0.515 6 L N -1.455 119.864 121.223 0.160 0.000 2.109 6 L HA -0.210 5.516 4.340 2.311 0.000 0.207 6 L C 2.820 179.765 176.870 0.125 0.000 1.086 6 L CA 1.121 56.019 54.840 0.097 0.000 0.760 6 L CB -1.003 41.154 42.059 0.165 0.000 0.910 6 L HN 0.401 nan 8.230 nan 0.000 0.437 7 C N 0.779 120.148 119.300 0.115 0.000 2.432 7 C HA -0.107 5.739 4.460 2.311 0.000 0.277 7 C C 2.942 177.969 174.990 0.062 0.000 1.249 7 C CA 1.013 60.092 59.018 0.101 0.000 1.725 7 C CB -1.239 26.541 27.740 0.068 0.000 2.028 7 C HN 0.642 nan 8.230 nan 0.000 0.477 8 G N -0.361 108.449 108.800 0.016 0.000 2.469 8 G HA2 -0.304 5.042 3.960 2.311 0.000 0.219 8 G HA3 -0.304 5.042 3.960 2.311 0.000 0.219 8 G C 1.932 176.704 174.900 -0.214 0.000 1.150 8 G CA 1.452 46.520 45.100 -0.054 0.000 0.763 8 G HN 0.676 nan 8.290 nan 0.000 0.561 9 S N -0.217 115.338 115.700 -0.243 0.000 2.383 9 S HA -0.174 5.683 4.470 2.311 0.000 0.229 9 S C 2.128 176.542 174.600 -0.309 0.000 1.030 9 S CA 1.624 59.636 58.200 -0.314 0.000 1.002 9 S CB -0.531 62.465 63.200 -0.340 0.000 0.829 9 S HN 0.611 nan 8.310 nan 0.000 0.467 10 H N 0.478 119.469 119.070 -0.130 0.000 2.436 10 H HA 0.144 6.085 4.556 2.309 0.000 0.294 10 H C 2.195 177.453 175.328 -0.115 0.000 1.048 10 H CA 1.261 57.250 56.048 -0.099 0.000 1.353 10 H CB -0.212 29.512 29.762 -0.064 0.000 1.414 10 H HN 0.375 nan 8.280 nan 0.000 0.536 11 L N 0.928 122.132 121.223 -0.032 0.000 2.046 11 L HA -0.156 5.570 4.340 2.311 0.000 0.208 11 L C 2.806 179.554 176.870 -0.204 0.000 1.077 11 L CA 1.168 55.955 54.840 -0.089 0.000 0.747 11 L CB -0.331 41.690 42.059 -0.063 0.000 0.896 11 L HN 0.161 nan 8.230 nan 0.000 0.432 12 V N -3.200 116.533 119.914 -0.302 0.000 2.626 12 V HA -0.175 5.331 4.120 2.311 0.000 0.252 12 V C 1.995 177.981 176.094 -0.181 0.000 1.067 12 V CA 1.455 63.565 62.300 -0.318 0.000 1.081 12 V CB -0.632 31.015 31.823 -0.295 0.000 0.686 12 V HN 0.466 nan 8.190 nan 0.000 0.468 13 E N 1.400 121.521 120.200 -0.130 0.000 2.152 13 E HA -0.008 5.729 4.350 2.311 0.000 0.192 13 E C 2.387 178.981 176.600 -0.011 0.000 0.983 13 E CA 1.199 57.569 56.400 -0.050 0.000 0.818 13 E CB -0.255 29.400 29.700 -0.075 0.000 0.758 13 E HN 0.724 nan 8.360 nan 0.000 0.467 14 A N 1.508 124.293 122.820 -0.059 0.000 1.930 14 A HA -0.096 5.611 4.320 2.311 0.000 0.217 14 A C 2.227 179.739 177.584 -0.120 0.000 1.175 14 A CA 0.758 52.763 52.037 -0.054 0.000 0.627 14 A CB -0.537 18.434 19.000 -0.048 0.000 0.815 14 A HN 0.106 nan 8.150 nan 0.000 0.443 15 L N -2.011 119.049 121.223 -0.272 0.000 2.083 15 L HA -0.197 5.529 4.340 2.311 0.000 0.209 15 L C 2.552 179.211 176.870 -0.352 0.000 1.083 15 L CA 1.676 56.225 54.840 -0.485 0.000 0.752 15 L CB -0.641 40.773 42.059 -1.074 0.000 0.899 15 L HN 0.595 nan 8.230 nan 0.000 0.433 16 Y N 0.235 120.367 120.300 -0.280 0.000 2.128 16 Y HA -0.300 5.637 4.550 2.312 0.000 0.284 16 Y C 2.430 178.341 175.900 0.017 0.000 1.154 16 Y CA 1.570 59.699 58.100 0.049 0.000 1.149 16 Y CB -0.105 38.413 38.460 0.097 0.000 0.976 16 Y HN -0.031 nan 8.280 nan 0.000 0.505 17 L N -0.803 120.422 121.223 0.003 0.000 2.056 17 L HA -0.174 5.553 4.340 2.311 0.000 0.207 17 L C 2.364 179.174 176.870 -0.100 0.000 1.078 17 L CA 1.492 56.292 54.840 -0.067 0.000 0.749 17 L CB -1.100 40.967 42.059 0.015 0.000 0.901 17 L HN 0.252 nan 8.230 nan 0.000 0.433 18 V N -1.275 118.590 119.914 -0.082 0.000 2.407 18 V HA -0.246 5.261 4.120 2.311 0.000 0.245 18 V C 2.528 178.586 176.094 -0.060 0.000 1.041 18 V CA 1.386 63.647 62.300 -0.065 0.000 1.040 18 V CB -0.232 31.554 31.823 -0.061 0.000 0.671 18 V HN 0.482 nan 8.190 nan 0.000 0.455 19 C N -0.095 119.171 119.300 -0.056 0.000 2.468 19 C HA 0.350 6.197 4.460 2.311 0.000 0.277 19 C C 2.173 177.151 174.990 -0.019 0.000 1.400 19 C CA 0.013 59.029 59.018 -0.002 0.000 1.770 19 C CB -1.343 26.454 27.740 0.094 0.000 1.905 19 C HN 0.792 nan 8.230 nan 0.000 0.519 20 G N 0.939 109.678 108.800 -0.102 0.000 2.690 20 G HA2 -0.421 4.925 3.960 2.311 0.000 0.334 20 G HA3 -0.421 4.925 3.960 2.311 0.000 0.334 20 G C 0.918 175.761 174.900 -0.095 0.000 1.250 20 G CA 0.924 45.936 45.100 -0.147 0.000 0.994 20 G HN 0.468 nan 8.290 nan 0.000 0.549 21 E N 0.603 120.771 120.200 -0.054 0.000 2.347 21 E HA -0.014 5.722 4.350 2.311 0.000 0.196 21 E C 2.799 179.398 176.600 -0.001 0.000 1.008 21 E CA 0.714 57.098 56.400 -0.027 0.000 0.852 21 E CB 0.068 29.755 29.700 -0.021 0.000 0.783 21 E HN 0.462 nan 8.360 nan 0.000 0.505 22 R N -0.307 120.203 120.500 0.017 0.000 2.115 22 R HA 0.068 5.794 4.340 2.311 0.000 0.226 22 R C 1.202 177.541 176.300 0.064 0.000 1.100 22 R CA 0.706 56.832 56.100 0.043 0.000 0.980 22 R CB -0.254 30.080 30.300 0.056 0.000 0.875 22 R HN 0.203 nan 8.270 nan 0.000 0.445 23 G N -0.053 108.802 108.800 0.093 0.000 2.693 23 G HA2 -0.178 5.169 3.960 2.311 0.000 0.226 23 G HA3 -0.178 5.169 3.960 2.311 0.000 0.226 23 G C -0.414 174.653 174.900 0.279 0.000 1.354 23 G CA -0.140 45.029 45.100 0.114 0.000 0.873 23 G HN 0.358 nan 8.290 nan 0.000 0.562 24 F N -3.750 116.224 119.950 0.040 0.000 2.741 24 F HA 0.791 6.697 4.527 2.299 0.000 0.311 24 F C -1.193 174.663 175.800 0.093 0.000 1.149 24 F CA -2.226 55.839 58.000 0.110 0.000 0.930 24 F CB 0.716 39.789 39.000 0.122 0.000 1.312 24 F HN 0.557 nan 8.300 nan 0.000 0.450 25 F N 1.790 121.883 119.950 0.239 0.000 2.443 25 F HA 0.491 6.401 4.527 2.305 0.000 0.335 25 F C -0.821 175.182 175.800 0.339 0.000 1.104 25 F CA -0.881 57.206 58.000 0.145 0.000 1.013 25 F CB 1.579 40.627 39.000 0.080 0.000 1.136 25 F HN 0.576 nan 8.300 nan 0.000 0.470 26 Y N 2.805 123.309 120.300 0.340 0.000 2.331 26 Y HA 0.490 6.396 4.550 2.261 0.000 0.338 26 Y C -0.418 175.616 175.900 0.224 0.000 0.976 26 Y CA -1.174 57.121 58.100 0.325 0.000 1.137 26 Y CB 0.937 39.593 38.460 0.328 0.000 1.172 26 Y HN 0.583 nan 8.280 nan 0.000 0.478 27 T N 6.688 120.933 114.554 -0.515 0.000 2.864 27 T HA 0.299 6.036 4.350 2.311 0.000 0.310 27 T C -2.014 172.335 174.700 -0.584 0.000 1.040 27 T CA -1.563 60.270 62.100 -0.445 0.000 0.977 27 T CB 1.432 70.215 68.868 -0.141 0.000 0.976 27 T HN 0.533 nan 8.240 nan 0.000 0.459 28 P HA 0.097 nan 4.420 nan 0.000 0.222 28 P C 0.287 177.543 177.300 -0.073 0.000 1.153 28 P CA 0.589 63.524 63.100 -0.274 0.000 0.798 28 P CB 0.367 32.015 31.700 -0.087 0.000 0.796 29 K N 0.074 120.436 120.400 -0.063 0.000 3.271 29 K HA 0.251 5.957 4.320 2.311 0.000 0.192 29 K C -0.355 176.231 176.600 -0.022 0.000 1.108 29 K CA -0.141 56.138 56.287 -0.013 0.000 0.902 29 K CB 0.439 32.947 32.500 0.014 0.000 0.889 29 K HN -0.109 nan 8.250 nan 0.000 0.520 30 T N 0.000 114.531 114.554 -0.038 0.000 3.816 30 T HA 0.000 5.737 4.350 2.311 0.000 0.228 30 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 30 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658