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_F 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 -0.759 119.140 119.914 -0.025 0.000 0.691 2 V HA -0.451 3.646 4.120 -0.039 0.000 0.092 2 V C -1.406 174.841 176.094 0.255 0.000 0.771 2 V CA 0.672 63.016 62.300 0.073 0.000 3.097 2 V CB -0.390 31.481 31.823 0.080 0.000 0.183 2 V HN -0.099 7.867 8.190 -0.374 0.000 0.069 3 N N -1.762 117.061 118.700 0.204 0.000 3.364 3 N HA 0.026 4.893 4.740 0.212 0.000 0.294 3 N C 0.215 175.835 175.510 0.183 0.000 1.562 3 N CA -0.574 52.596 53.050 0.200 0.000 0.862 3 N CB 0.752 39.344 38.487 0.176 0.000 1.691 3 N HN -0.183 8.302 8.380 0.176 0.000 0.572 4 Q N 0.644 120.544 119.800 0.166 0.000 2.217 4 Q HA -0.336 4.096 4.340 0.154 0.000 0.209 4 Q C 1.183 177.298 176.000 0.191 0.000 0.988 4 Q CA 3.658 59.560 55.803 0.164 0.000 0.878 4 Q CB -0.194 28.628 28.738 0.139 0.000 0.909 4 Q HN 0.545 8.905 8.270 0.149 0.000 0.424 5 H N -2.332 116.796 119.070 0.097 0.000 2.518 5 H HA -0.189 4.422 4.556 0.092 0.000 0.292 5 H C 0.809 176.188 175.328 0.085 0.000 1.068 5 H CA 2.662 58.761 56.048 0.086 0.000 1.275 5 H CB -0.116 29.684 29.762 0.063 0.000 1.375 5 H HN 0.091 8.510 8.280 0.281 0.030 0.563 6 L N -4.663 116.620 121.223 0.101 0.000 2.902 6 L HA 0.187 4.505 4.340 -0.036 0.000 0.254 6 L C -0.169 176.775 176.870 0.123 0.000 1.115 6 L CA 0.113 54.990 54.840 0.062 0.000 0.947 6 L CB 1.707 43.831 42.059 0.109 0.000 1.369 6 L HN -0.180 7.969 8.230 0.165 0.180 0.538 7 C N 0.047 119.439 119.300 0.152 0.000 2.467 7 C HA -0.118 4.487 4.460 0.242 0.000 0.279 7 C C 2.461 177.543 174.990 0.154 0.000 1.347 7 C CA 1.244 60.372 59.018 0.182 0.000 1.748 7 C CB -0.359 27.474 27.740 0.155 0.000 1.977 7 C HN -0.217 8.009 8.230 0.150 0.094 0.501 8 G N 0.868 109.751 108.800 0.137 0.000 2.471 8 G HA2 -0.314 3.754 3.960 0.180 0.000 0.219 8 G HA3 -0.314 3.856 3.960 0.350 0.000 0.219 8 G C 0.332 175.178 174.900 -0.090 0.000 1.125 8 G CA 2.191 47.385 45.100 0.157 0.000 0.775 8 G HN 0.264 8.641 8.290 0.144 0.000 0.548 9 S N -0.587 115.010 115.700 -0.171 0.000 2.474 9 S HA -0.245 4.027 4.470 -0.331 0.000 0.235 9 S C 1.085 175.370 174.600 -0.526 0.000 0.997 9 S CA 2.415 60.385 58.200 -0.384 0.000 0.949 9 S CB -0.318 62.612 63.200 -0.449 0.000 0.766 9 S HN 0.183 8.402 8.310 -0.096 0.033 0.517 10 H N -1.280 117.768 119.070 -0.037 0.000 2.729 10 H HA 0.269 4.982 4.556 -0.013 -0.165 0.263 10 H C 1.023 176.333 175.328 -0.029 0.000 0.961 10 H CA 1.010 57.046 56.048 -0.019 0.000 1.217 10 H CB 1.192 30.953 29.762 -0.002 0.000 1.447 10 H HN -0.686 7.473 8.280 -0.105 0.058 0.496 11 L N -0.775 120.466 121.223 0.030 0.000 2.093 11 L HA -0.227 4.132 4.340 0.031 0.000 0.208 11 L C 1.909 178.735 176.870 -0.073 0.000 1.085 11 L CA 3.121 57.965 54.840 0.008 0.000 0.755 11 L CB -0.273 41.825 42.059 0.065 0.000 0.904 11 L HN -0.697 7.417 8.230 0.010 0.122 0.435 12 V N -4.203 115.612 119.914 -0.166 0.000 2.515 12 V HA -0.376 3.659 4.120 -0.141 0.000 0.250 12 V C 1.336 177.471 176.094 0.067 0.000 1.058 12 V CA 3.303 65.536 62.300 -0.112 0.000 1.064 12 V CB -1.471 30.242 31.823 -0.182 0.000 0.675 12 V HN -0.379 7.657 8.190 -0.237 0.011 0.461 13 E N 1.106 121.358 120.200 0.087 0.000 2.085 13 E HA -0.401 4.285 4.350 0.561 0.000 0.194 13 E C 1.831 178.438 176.600 0.012 0.000 0.994 13 E CA 3.158 59.690 56.400 0.220 0.000 0.801 13 E CB -0.659 29.128 29.700 0.146 0.000 0.743 13 E HN 0.028 8.273 8.360 0.005 0.117 0.453 14 A N -1.928 120.853 122.820 -0.064 0.000 1.975 14 A HA -0.082 4.127 4.320 -0.185 0.000 0.215 14 A C 1.800 179.238 177.584 -0.244 0.000 1.170 14 A CA 2.277 54.223 52.037 -0.151 0.000 0.656 14 A CB -0.336 18.608 19.000 -0.094 0.000 0.821 14 A HN -0.698 7.428 8.150 -0.028 0.007 0.449 15 L N -0.681 120.368 121.223 -0.289 0.000 1.989 15 L HA -0.444 3.657 4.340 -0.398 0.000 0.211 15 L C 1.970 178.436 176.870 -0.673 0.000 1.071 15 L CA 3.424 57.937 54.840 -0.546 0.000 0.749 15 L CB 0.175 41.729 42.059 -0.841 0.000 0.890 15 L HN -0.304 7.716 8.230 -0.209 0.085 0.431 16 Y N -4.656 115.179 120.300 -0.776 0.000 2.516 16 Y HA -0.170 4.107 4.550 -0.454 0.000 0.291 16 Y C 1.349 177.138 175.900 -0.184 0.000 1.131 16 Y CA 0.550 58.412 58.100 -0.397 0.000 1.281 16 Y CB -1.002 37.475 38.460 0.027 0.000 1.013 16 Y HN -0.036 8.105 8.280 -0.232 0.000 0.554 17 L N 0.137 120.939 121.223 -0.702 0.000 2.093 17 L HA -0.247 3.685 4.340 -0.679 0.000 0.208 17 L C 1.165 177.853 176.870 -0.304 0.000 1.085 17 L CA 2.871 57.368 54.840 -0.572 0.000 0.755 17 L CB -0.437 41.348 42.059 -0.457 0.000 0.904 17 L HN -0.622 7.087 8.230 -0.602 0.159 0.435 18 V N -2.113 117.646 119.914 -0.258 0.000 2.307 18 V HA -0.378 3.654 4.120 -0.146 0.000 0.245 18 V C 2.282 178.297 176.094 -0.133 0.000 1.045 18 V CA 2.714 64.910 62.300 -0.173 0.000 1.024 18 V CB -0.849 30.874 31.823 -0.167 0.000 0.651 18 V HN -0.545 7.351 8.190 -0.304 0.111 0.449 19 C N -2.958 116.261 119.300 -0.134 0.000 2.446 19 C HA -0.242 4.189 4.460 -0.049 0.000 0.277 19 C C 1.731 176.702 174.990 -0.031 0.000 1.275 19 C CA 3.041 62.026 59.018 -0.057 0.000 1.727 19 C CB -0.921 26.817 27.740 -0.002 0.000 2.010 19 C HN -0.575 7.471 8.230 -0.190 0.069 0.486 20 G N 0.515 109.284 108.800 -0.051 0.000 4.430 20 G HA2 -0.476 3.440 3.960 -0.073 0.000 0.332 20 G HA3 -0.476 3.458 3.960 -0.043 0.000 0.332 20 G C 0.602 175.523 174.900 0.035 0.000 1.338 20 G CA 1.885 46.965 45.100 -0.034 0.000 1.024 20 G HN 0.464 8.575 8.290 -0.100 0.119 0.750 21 E N 3.373 123.590 120.200 0.028 0.000 2.478 21 E HA 0.089 4.470 4.350 0.052 0.000 0.194 21 E C 0.341 176.975 176.600 0.057 0.000 1.045 21 E CA -0.117 56.308 56.400 0.042 0.000 0.868 21 E CB 0.068 29.783 29.700 0.025 0.000 0.885 21 E HN -0.030 8.335 8.360 0.009 0.000 0.505 22 R N -1.053 119.485 120.500 0.063 0.000 2.797 22 R HA 0.247 4.628 4.340 0.068 0.000 0.251 22 R C 0.126 176.508 176.300 0.136 0.000 1.107 22 R CA -0.890 55.256 56.100 0.076 0.000 1.084 22 R CB 1.290 31.620 30.300 0.051 0.000 1.205 22 R HN -0.697 7.408 8.270 0.051 0.196 0.515 23 G N -1.706 107.181 108.800 0.145 0.000 2.990 23 G HA2 0.370 4.531 3.960 0.336 0.000 0.208 23 G HA3 0.370 4.409 3.960 0.133 0.000 0.208 23 G C -1.775 173.318 174.900 0.322 0.000 1.334 23 G CA -0.830 44.407 45.100 0.229 0.000 1.024 23 G HN 0.029 8.382 8.290 0.105 0.000 0.574 24 F N -2.698 117.214 119.950 -0.062 0.000 2.769 24 F HA 0.267 4.564 4.527 -0.384 0.000 0.313 24 F C -1.803 173.934 175.800 -0.106 0.000 1.146 24 F CA -0.763 57.106 58.000 -0.218 0.000 0.934 24 F CB 0.727 39.607 39.000 -0.200 0.000 1.283 24 F HN -0.261 8.023 8.300 -0.026 0.000 0.443 25 F N 0.834 120.810 119.950 0.043 0.000 2.404 25 F HA 0.361 4.770 4.527 -0.197 0.000 0.354 25 F C -1.446 174.401 175.800 0.078 0.000 1.122 25 F CA -1.769 56.200 58.000 -0.052 0.000 1.080 25 F CB 0.610 39.610 39.000 -0.000 0.000 1.131 25 F HN -0.227 7.402 8.300 -1.118 0.000 0.471 26 Y N 6.513 126.821 120.300 0.014 0.000 2.328 26 Y HA 0.190 4.870 4.550 0.217 0.000 0.336 26 Y C -1.150 174.801 175.900 0.085 0.000 0.960 26 Y CA -0.755 57.402 58.100 0.095 0.000 1.134 26 Y CB 1.298 39.780 38.460 0.038 0.000 1.166 26 Y HN 0.320 8.639 8.280 0.066 0.000 0.464 27 T N 7.718 122.007 114.554 -0.441 0.000 2.991 27 T HA 0.384 4.558 4.350 -0.293 0.000 0.347 27 T C -1.685 172.689 174.700 -0.542 0.000 1.122 27 T CA -3.791 58.084 62.100 -0.375 0.000 1.062 27 T CB -0.115 68.671 68.868 -0.137 0.000 1.043 27 T HN 0.241 8.263 8.240 -0.362 0.000 0.491 28 P HA 0.117 4.326 4.420 -0.353 0.000 0.238 28 P C -1.418 175.817 177.300 -0.107 0.000 1.714 28 P CA -0.140 62.767 63.100 -0.322 0.000 0.908 28 P CB -1.198 30.442 31.700 -0.100 0.000 1.893 29 K N -2.246 118.086 120.400 -0.113 0.000 2.424 29 K HA 0.115 4.422 4.320 -0.023 0.000 0.198 29 K C -0.482 176.100 176.600 -0.029 0.000 1.190 29 K CA 0.267 56.525 56.287 -0.049 0.000 0.935 29 K CB 2.355 34.823 32.500 -0.053 0.000 1.087 29 K HN 0.414 8.452 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