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 2aiy_1_J DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH 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 4.543 4.527 0.026 0.000 0.279 1 F C 0.000 175.825 175.800 0.041 0.000 0.967 1 F CA 0.000 58.017 58.000 0.029 0.000 1.383 1 F CB 0.000 39.015 39.000 0.024 0.000 1.145 2 V N -0.745 119.162 119.914 -0.012 0.000 0.691 2 V HA -0.451 3.653 4.120 -0.028 0.000 0.092 2 V C -1.417 174.832 176.094 0.259 0.000 0.770 2 V CA 0.671 63.020 62.300 0.081 0.000 3.097 2 V CB -0.370 31.503 31.823 0.084 0.000 0.182 2 V HN -0.103 7.874 8.190 -0.354 0.000 0.068 3 N N -1.782 117.041 118.700 0.205 0.000 3.364 3 N HA 0.027 4.894 4.740 0.211 0.000 0.294 3 N C 0.271 175.891 175.510 0.183 0.000 1.562 3 N CA -0.580 52.590 53.050 0.200 0.000 0.862 3 N CB 0.757 39.350 38.487 0.176 0.000 1.691 3 N HN -0.177 8.309 8.380 0.177 0.000 0.572 4 Q N 0.639 120.539 119.800 0.166 0.000 2.217 4 Q HA -0.335 4.097 4.340 0.155 0.000 0.209 4 Q C 1.182 177.297 176.000 0.192 0.000 0.988 4 Q CA 3.697 59.599 55.803 0.165 0.000 0.878 4 Q CB -0.190 28.631 28.738 0.140 0.000 0.909 4 Q HN 0.544 8.903 8.270 0.149 0.000 0.424 5 H N -2.378 116.750 119.070 0.097 0.000 2.518 5 H HA -0.193 4.419 4.556 0.092 0.000 0.292 5 H C 0.806 176.185 175.328 0.085 0.000 1.068 5 H CA 2.660 58.760 56.048 0.086 0.000 1.275 5 H CB -0.133 29.667 29.762 0.063 0.000 1.375 5 H HN 0.107 8.529 8.280 0.281 0.027 0.563 6 L N -4.692 116.592 121.223 0.102 0.000 2.902 6 L HA 0.188 4.506 4.340 -0.037 0.000 0.254 6 L C -0.174 176.770 176.870 0.123 0.000 1.115 6 L CA 0.101 54.978 54.840 0.062 0.000 0.947 6 L CB 1.702 43.826 42.059 0.108 0.000 1.369 6 L HN -0.202 7.947 8.230 0.166 0.180 0.538 7 C N 0.043 119.435 119.300 0.153 0.000 2.467 7 C HA -0.113 4.492 4.460 0.242 0.000 0.279 7 C C 2.451 177.534 174.990 0.155 0.000 1.347 7 C CA 1.196 60.324 59.018 0.182 0.000 1.748 7 C CB -0.335 27.498 27.740 0.155 0.000 1.977 7 C HN -0.210 8.015 8.230 0.151 0.095 0.501 8 G N 0.874 109.757 108.800 0.138 0.000 2.484 8 G HA2 -0.306 3.762 3.960 0.179 0.000 0.218 8 G HA3 -0.306 3.866 3.960 0.352 0.000 0.218 8 G C 0.326 175.171 174.900 -0.090 0.000 1.130 8 G CA 2.154 47.348 45.100 0.157 0.000 0.784 8 G HN 0.302 8.679 8.290 0.145 0.000 0.543 9 S N -0.596 115.001 115.700 -0.172 0.000 2.474 9 S HA -0.240 4.031 4.470 -0.331 0.000 0.235 9 S C 1.064 175.347 174.600 -0.528 0.000 0.997 9 S CA 2.401 60.370 58.200 -0.385 0.000 0.949 9 S CB -0.314 62.614 63.200 -0.453 0.000 0.766 9 S HN 0.186 8.405 8.310 -0.096 0.034 0.517 10 H N -1.304 117.744 119.070 -0.037 0.000 2.729 10 H HA 0.269 4.983 4.556 -0.013 -0.166 0.263 10 H C 1.017 176.328 175.328 -0.029 0.000 0.961 10 H CA 1.007 57.043 56.048 -0.019 0.000 1.217 10 H CB 1.199 30.960 29.762 -0.001 0.000 1.447 10 H HN -0.698 7.459 8.280 -0.106 0.059 0.496 11 L N -0.780 120.462 121.223 0.032 0.000 2.093 11 L HA -0.230 4.129 4.340 0.031 0.000 0.208 11 L C 1.912 178.740 176.870 -0.071 0.000 1.085 11 L CA 3.126 57.971 54.840 0.009 0.000 0.755 11 L CB -0.280 41.818 42.059 0.066 0.000 0.904 11 L HN -0.697 7.420 8.230 0.012 0.120 0.435 12 V N -4.208 115.608 119.914 -0.163 0.000 2.515 12 V HA -0.377 3.663 4.120 -0.134 0.000 0.250 12 V C 1.334 177.468 176.094 0.068 0.000 1.058 12 V CA 3.318 65.553 62.300 -0.109 0.000 1.064 12 V CB -1.467 30.247 31.823 -0.181 0.000 0.675 12 V HN -0.389 7.649 8.190 -0.235 0.011 0.461 13 E N 1.110 121.363 120.200 0.088 0.000 2.085 13 E HA -0.401 4.286 4.350 0.560 0.000 0.194 13 E C 1.808 178.416 176.600 0.013 0.000 0.994 13 E CA 3.157 59.689 56.400 0.220 0.000 0.801 13 E CB -0.660 29.128 29.700 0.146 0.000 0.743 13 E HN 0.037 8.283 8.360 0.006 0.118 0.453 14 A N -1.951 120.832 122.820 -0.063 0.000 1.975 14 A HA -0.080 4.129 4.320 -0.184 0.000 0.215 14 A C 1.794 179.232 177.584 -0.242 0.000 1.170 14 A CA 2.275 54.222 52.037 -0.150 0.000 0.656 14 A CB -0.325 18.620 19.000 -0.093 0.000 0.821 14 A HN -0.699 7.428 8.150 -0.027 0.007 0.449 15 L N -0.680 120.370 121.223 -0.288 0.000 1.989 15 L HA -0.444 3.657 4.340 -0.399 0.000 0.211 15 L C 1.970 178.434 176.870 -0.676 0.000 1.071 15 L CA 3.426 57.938 54.840 -0.547 0.000 0.749 15 L CB 0.174 41.728 42.059 -0.842 0.000 0.890 15 L HN -0.288 7.733 8.230 -0.207 0.085 0.431 16 Y N -5.288 114.542 120.300 -0.782 0.000 2.561 16 Y HA -0.142 4.130 4.550 -0.463 0.000 0.291 16 Y C 1.195 176.983 175.900 -0.187 0.000 1.141 16 Y CA 0.236 58.093 58.100 -0.404 0.000 1.303 16 Y CB -1.084 37.387 38.460 0.019 0.000 1.015 16 Y HN -0.098 8.043 8.280 -0.231 0.000 0.547 17 L N 0.168 120.976 121.223 -0.691 0.000 2.093 17 L HA -0.243 3.692 4.340 -0.675 0.000 0.208 17 L C 1.156 177.845 176.870 -0.301 0.000 1.085 17 L CA 2.862 57.362 54.840 -0.567 0.000 0.755 17 L CB -0.438 41.348 42.059 -0.454 0.000 0.904 17 L HN -0.622 7.092 8.230 -0.591 0.162 0.435 18 V N -2.132 117.628 119.914 -0.257 0.000 2.307 18 V HA -0.381 3.651 4.120 -0.146 0.000 0.245 18 V C 2.297 178.312 176.094 -0.132 0.000 1.045 18 V CA 2.743 64.939 62.300 -0.173 0.000 1.024 18 V CB -0.859 30.864 31.823 -0.167 0.000 0.651 18 V HN -0.536 7.364 8.190 -0.303 0.109 0.449 19 C N -2.964 116.256 119.300 -0.134 0.000 2.446 19 C HA -0.240 4.190 4.460 -0.049 0.000 0.277 19 C C 1.749 176.720 174.990 -0.032 0.000 1.275 19 C CA 3.073 62.056 59.018 -0.057 0.000 1.727 19 C CB -0.908 26.831 27.740 -0.003 0.000 2.010 19 C HN -0.574 7.472 8.230 -0.191 0.070 0.486 20 G N 0.456 109.225 108.800 -0.052 0.000 4.430 20 G HA2 -0.470 3.445 3.960 -0.075 0.000 0.332 20 G HA3 -0.470 3.464 3.960 -0.044 0.000 0.332 20 G C 0.589 175.510 174.900 0.034 0.000 1.338 20 G CA 1.869 46.949 45.100 -0.035 0.000 1.024 20 G HN 0.463 8.574 8.290 -0.100 0.119 0.750 21 E N 3.299 123.516 120.200 0.028 0.000 2.478 21 E HA 0.098 4.479 4.350 0.052 0.000 0.194 21 E C 0.336 176.970 176.600 0.057 0.000 1.045 21 E CA -0.137 56.289 56.400 0.042 0.000 0.868 21 E CB 0.071 29.786 29.700 0.025 0.000 0.885 21 E HN -0.030 8.318 8.360 0.009 0.018 0.505 22 R N -0.975 119.563 120.500 0.063 0.000 2.700 22 R HA 0.245 4.626 4.340 0.068 0.000 0.253 22 R C 0.162 176.544 176.300 0.137 0.000 1.091 22 R CA -0.860 55.286 56.100 0.077 0.000 1.104 22 R CB 1.251 31.581 30.300 0.052 0.000 1.202 22 R HN -0.718 7.388 8.270 0.051 0.194 0.532 23 G N -1.719 107.168 108.800 0.146 0.000 2.990 23 G HA2 0.371 4.532 3.960 0.335 0.000 0.208 23 G HA3 0.371 4.411 3.960 0.133 0.000 0.208 23 G C -1.792 173.302 174.900 0.323 0.000 1.334 23 G CA -0.814 44.424 45.100 0.230 0.000 1.024 23 G HN 0.030 8.383 8.290 0.105 0.000 0.574 24 F N -2.710 117.203 119.950 -0.062 0.000 2.769 24 F HA 0.266 4.563 4.527 -0.383 0.000 0.313 24 F C -1.796 173.941 175.800 -0.106 0.000 1.146 24 F CA -0.754 57.116 58.000 -0.217 0.000 0.934 24 F CB 0.724 39.605 39.000 -0.199 0.000 1.283 24 F HN -0.260 8.026 8.300 -0.024 0.000 0.443 25 F N 0.930 120.905 119.950 0.041 0.000 2.411 25 F HA 0.357 4.767 4.527 -0.196 0.000 0.352 25 F C -1.446 174.398 175.800 0.073 0.000 1.123 25 F CA -1.795 56.173 58.000 -0.054 0.000 1.044 25 F CB 0.528 39.527 39.000 -0.002 0.000 1.135 25 F HN -0.222 7.406 8.300 -1.121 0.000 0.461 26 Y N 6.622 126.925 120.300 0.005 0.000 2.328 26 Y HA 0.189 4.865 4.550 0.210 0.000 0.337 26 Y C -1.115 174.834 175.900 0.082 0.000 0.966 26 Y CA -0.759 57.394 58.100 0.089 0.000 1.136 26 Y CB 1.254 39.730 38.460 0.028 0.000 1.170 26 Y HN 0.321 8.632 8.280 0.052 0.000 0.470 27 T N 7.683 121.969 114.554 -0.447 0.000 2.991 27 T HA 0.379 4.551 4.350 -0.297 0.000 0.347 27 T C -1.717 172.659 174.700 -0.540 0.000 1.122 27 T CA -3.726 58.148 62.100 -0.377 0.000 1.062 27 T CB -0.102 68.684 68.868 -0.137 0.000 1.043 27 T HN 0.237 8.249 8.240 -0.380 0.000 0.491 28 P HA 0.116 4.329 4.420 -0.345 0.000 0.238 28 P C -1.419 175.817 177.300 -0.106 0.000 1.714 28 P CA -0.134 62.775 63.100 -0.318 0.000 0.908 28 P CB -1.223 30.419 31.700 -0.098 0.000 1.893 29 K N -2.261 118.072 120.400 -0.112 0.000 2.424 29 K HA 0.121 4.427 4.320 -0.023 0.000 0.198 29 K C -0.509 176.073 176.600 -0.030 0.000 1.190 29 K CA 0.221 56.478 56.287 -0.049 0.000 0.935 29 K CB 2.383 34.851 32.500 -0.053 0.000 1.087 29 K HN 0.422 8.460 8.250 -0.169 0.110 0.524 30 T N 0.000 114.531 114.554 -0.039 0.000 3.816 30 T HA 0.000 4.351 4.350 0.002 0.000 0.228 30 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 30 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 30 T HN 0.000 8.196 8.240 -0.073 0.000 0.658