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_D 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 -0.733 119.181 119.914 -0.001 0.000 0.691 2 V HA -0.451 3.655 4.120 -0.023 0.000 0.092 2 V C -1.397 174.854 176.094 0.262 0.000 0.770 2 V CA 0.674 63.026 62.300 0.087 0.000 3.097 2 V CB -0.378 31.497 31.823 0.086 0.000 0.182 2 V HN -0.099 7.885 8.190 -0.342 0.000 0.068 3 N N -1.772 117.052 118.700 0.207 0.000 3.364 3 N HA 0.024 4.891 4.740 0.211 0.000 0.294 3 N C 0.238 175.858 175.510 0.183 0.000 1.562 3 N CA -0.575 52.595 53.050 0.200 0.000 0.862 3 N CB 0.757 39.349 38.487 0.176 0.000 1.691 3 N HN -0.183 8.304 8.380 0.179 0.000 0.572 4 Q N 0.623 120.522 119.800 0.166 0.000 2.217 4 Q HA -0.338 4.095 4.340 0.154 0.000 0.209 4 Q C 1.199 177.315 176.000 0.193 0.000 0.988 4 Q CA 3.648 59.549 55.803 0.164 0.000 0.878 4 Q CB -0.192 28.630 28.738 0.139 0.000 0.909 4 Q HN 0.547 8.906 8.270 0.148 0.000 0.424 5 H N -2.308 116.820 119.070 0.097 0.000 2.518 5 H HA -0.189 4.422 4.556 0.092 0.000 0.292 5 H C 0.823 176.203 175.328 0.085 0.000 1.068 5 H CA 2.670 58.770 56.048 0.086 0.000 1.275 5 H CB -0.108 29.692 29.762 0.064 0.000 1.375 5 H HN 0.085 8.505 8.280 0.281 0.028 0.563 6 L N -4.645 116.640 121.223 0.104 0.000 2.902 6 L HA 0.186 4.505 4.340 -0.034 0.000 0.254 6 L C -0.160 176.784 176.870 0.124 0.000 1.115 6 L CA 0.126 55.004 54.840 0.064 0.000 0.947 6 L CB 1.713 43.838 42.059 0.110 0.000 1.369 6 L HN -0.197 7.953 8.230 0.167 0.180 0.538 7 C N 0.045 119.438 119.300 0.154 0.000 2.467 7 C HA -0.117 4.490 4.460 0.245 0.000 0.279 7 C C 2.461 177.544 174.990 0.155 0.000 1.347 7 C CA 1.222 60.350 59.018 0.184 0.000 1.748 7 C CB -0.390 27.443 27.740 0.156 0.000 1.977 7 C HN -0.219 8.008 8.230 0.152 0.094 0.501 8 G N 0.247 109.130 108.800 0.138 0.000 2.484 8 G HA2 -0.221 3.847 3.960 0.180 0.000 0.218 8 G HA3 -0.221 3.949 3.960 0.350 0.000 0.218 8 G C 0.132 174.979 174.900 -0.089 0.000 1.130 8 G CA 2.046 47.241 45.100 0.157 0.000 0.784 8 G HN 0.257 8.634 8.290 0.145 0.000 0.543 9 S N -1.305 114.292 115.700 -0.172 0.000 2.474 9 S HA -0.237 4.035 4.470 -0.330 0.000 0.235 9 S C 1.040 175.322 174.600 -0.529 0.000 0.997 9 S CA 2.357 60.327 58.200 -0.384 0.000 0.949 9 S CB -0.278 62.651 63.200 -0.452 0.000 0.766 9 S HN -0.603 7.616 8.310 -0.096 0.033 0.517 10 H N -1.332 117.716 119.070 -0.036 0.000 2.729 10 H HA 0.271 4.986 4.556 -0.013 -0.166 0.263 10 H C 1.002 176.312 175.328 -0.029 0.000 0.961 10 H CA 0.989 57.026 56.048 -0.019 0.000 1.217 10 H CB 1.208 30.969 29.762 -0.001 0.000 1.447 10 H HN -0.690 7.361 8.280 -0.106 0.166 0.496 11 L N -0.771 120.471 121.223 0.031 0.000 2.093 11 L HA -0.229 4.130 4.340 0.032 0.000 0.208 11 L C 1.910 178.737 176.870 -0.071 0.000 1.085 11 L CA 3.125 57.970 54.840 0.009 0.000 0.755 11 L CB -0.278 41.821 42.059 0.066 0.000 0.904 11 L HN -0.695 7.421 8.230 0.012 0.121 0.435 12 V N -4.198 115.617 119.914 -0.164 0.000 2.515 12 V HA -0.377 3.660 4.120 -0.139 0.000 0.250 12 V C 1.335 177.469 176.094 0.066 0.000 1.058 12 V CA 3.317 65.550 62.300 -0.112 0.000 1.064 12 V CB -1.469 30.244 31.823 -0.185 0.000 0.675 12 V HN -0.392 7.645 8.190 -0.235 0.012 0.461 13 E N 1.100 121.353 120.200 0.087 0.000 2.085 13 E HA -0.401 4.286 4.350 0.563 0.000 0.194 13 E C 1.795 178.404 176.600 0.016 0.000 0.994 13 E CA 3.154 59.687 56.400 0.221 0.000 0.801 13 E CB -0.661 29.128 29.700 0.147 0.000 0.743 13 E HN 0.040 8.285 8.360 0.006 0.118 0.453 14 A N -1.998 120.785 122.820 -0.062 0.000 1.975 14 A HA -0.078 4.132 4.320 -0.183 0.000 0.215 14 A C 1.790 179.229 177.584 -0.242 0.000 1.170 14 A CA 2.260 54.207 52.037 -0.149 0.000 0.656 14 A CB -0.312 18.633 19.000 -0.092 0.000 0.821 14 A HN -0.698 7.429 8.150 -0.026 0.008 0.449 15 L N -0.690 120.361 121.223 -0.288 0.000 1.989 15 L HA -0.443 3.658 4.340 -0.398 0.000 0.211 15 L C 1.979 178.445 176.870 -0.674 0.000 1.071 15 L CA 3.417 57.930 54.840 -0.545 0.000 0.749 15 L CB 0.180 41.733 42.059 -0.842 0.000 0.890 15 L HN -0.301 7.720 8.230 -0.207 0.085 0.431 16 Y N -5.298 114.534 120.300 -0.780 0.000 2.561 16 Y HA -0.143 4.130 4.550 -0.461 0.000 0.291 16 Y C 1.204 176.992 175.900 -0.186 0.000 1.141 16 Y CA 0.208 58.067 58.100 -0.402 0.000 1.303 16 Y CB -1.079 37.394 38.460 0.021 0.000 1.015 16 Y HN -0.096 8.046 8.280 -0.231 0.000 0.547 17 L N 0.110 120.915 121.223 -0.697 0.000 2.156 17 L HA -0.235 3.699 4.340 -0.677 0.000 0.208 17 L C 1.139 177.827 176.870 -0.303 0.000 1.095 17 L CA 2.841 57.339 54.840 -0.570 0.000 0.770 17 L CB -0.434 41.351 42.059 -0.456 0.000 0.914 17 L HN -0.615 7.097 8.230 -0.595 0.162 0.439 18 V N -2.110 117.649 119.914 -0.258 0.000 2.358 18 V HA -0.370 3.662 4.120 -0.146 0.000 0.246 18 V C 2.257 178.271 176.094 -0.133 0.000 1.047 18 V CA 2.711 64.906 62.300 -0.174 0.000 1.035 18 V CB -0.848 30.875 31.823 -0.167 0.000 0.658 18 V HN -0.544 7.351 8.190 -0.305 0.113 0.452 19 C N -2.983 116.236 119.300 -0.135 0.000 2.446 19 C HA -0.219 4.211 4.460 -0.050 0.000 0.277 19 C C 1.723 176.693 174.990 -0.032 0.000 1.275 19 C CA 3.018 62.002 59.018 -0.057 0.000 1.727 19 C CB -0.892 26.847 27.740 -0.003 0.000 2.010 19 C HN -0.574 7.467 8.230 -0.191 0.074 0.486 20 G N 0.589 109.357 108.800 -0.053 0.000 4.430 20 G HA2 -0.474 3.440 3.960 -0.077 0.000 0.332 20 G HA3 -0.474 3.460 3.960 -0.044 0.000 0.332 20 G C 0.600 175.521 174.900 0.034 0.000 1.338 20 G CA 1.906 46.985 45.100 -0.036 0.000 1.024 20 G HN 0.456 8.566 8.290 -0.103 0.118 0.750 21 E N 3.312 123.529 120.200 0.027 0.000 2.479 21 E HA 0.098 4.479 4.350 0.052 0.000 0.193 21 E C 0.308 176.942 176.600 0.056 0.000 1.049 21 E CA -0.147 56.278 56.400 0.042 0.000 0.870 21 E CB 0.077 29.792 29.700 0.025 0.000 0.944 21 E HN -0.034 8.314 8.360 0.009 0.018 0.492 22 R N -1.037 119.501 120.500 0.063 0.000 2.797 22 R HA 0.250 4.631 4.340 0.068 0.000 0.251 22 R C 0.123 176.505 176.300 0.137 0.000 1.107 22 R CA -0.888 55.258 56.100 0.076 0.000 1.084 22 R CB 1.308 31.639 30.300 0.051 0.000 1.205 22 R HN -0.696 7.407 8.270 0.051 0.197 0.515 23 G N -1.705 107.183 108.800 0.146 0.000 2.990 23 G HA2 0.372 4.535 3.960 0.338 0.000 0.208 23 G HA3 0.372 4.413 3.960 0.135 0.000 0.208 23 G C -1.784 173.310 174.900 0.323 0.000 1.334 23 G CA -0.822 44.417 45.100 0.231 0.000 1.024 23 G HN 0.029 8.382 8.290 0.105 0.000 0.574 24 F N -2.681 117.233 119.950 -0.061 0.000 2.769 24 F HA 0.268 4.569 4.527 -0.378 0.000 0.313 24 F C -1.806 173.933 175.800 -0.103 0.000 1.146 24 F CA -0.762 57.110 58.000 -0.214 0.000 0.934 24 F CB 0.733 39.614 39.000 -0.197 0.000 1.283 24 F HN -0.260 8.027 8.300 -0.022 0.000 0.443 25 F N 0.811 120.786 119.950 0.041 0.000 2.404 25 F HA 0.362 4.770 4.527 -0.198 0.000 0.354 25 F C -1.452 174.393 175.800 0.076 0.000 1.122 25 F CA -1.769 56.198 58.000 -0.054 0.000 1.080 25 F CB 0.638 39.638 39.000 -0.001 0.000 1.131 25 F HN -0.229 7.409 8.300 -1.103 0.000 0.471 26 Y N 6.500 126.808 120.300 0.014 0.000 2.328 26 Y HA 0.189 4.868 4.550 0.214 0.000 0.336 26 Y C -1.155 174.796 175.900 0.084 0.000 0.960 26 Y CA -0.741 57.415 58.100 0.093 0.000 1.134 26 Y CB 1.309 39.788 38.460 0.033 0.000 1.166 26 Y HN 0.319 8.640 8.280 0.067 0.000 0.464 27 T N 7.637 121.925 114.554 -0.442 0.000 2.991 27 T HA 0.386 4.560 4.350 -0.294 0.000 0.347 27 T C -1.627 172.749 174.700 -0.540 0.000 1.122 27 T CA -3.805 58.070 62.100 -0.376 0.000 1.062 27 T CB -0.106 68.680 68.868 -0.138 0.000 1.043 27 T HN 0.238 8.260 8.240 -0.363 0.000 0.491 28 P HA 0.112 4.323 4.420 -0.348 0.000 0.238 28 P C -1.395 175.841 177.300 -0.106 0.000 1.714 28 P CA -0.123 62.785 63.100 -0.319 0.000 0.908 28 P CB -1.201 30.441 31.700 -0.097 0.000 1.893 29 K N -2.354 117.978 120.400 -0.113 0.000 2.403 29 K HA 0.104 4.410 4.320 -0.023 0.000 0.199 29 K C -0.435 176.147 176.600 -0.030 0.000 1.199 29 K CA 0.319 56.577 56.287 -0.049 0.000 0.924 29 K CB 2.289 34.757 32.500 -0.053 0.000 1.137 29 K HN 0.402 8.432 8.250 -0.170 0.117 0.510 30 T N 0.000 114.530 114.554 -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