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_B 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 0.000 175.842 175.800 0.069 0.000 0.967 1 F CA 0.000 58.024 58.000 0.040 0.000 1.383 1 F CB 0.000 39.029 39.000 0.049 0.000 1.145 2 V N 1.835 121.874 119.914 0.208 0.000 2.453 2 V HA -0.236 3.884 4.120 0.001 0.000 0.247 2 V C 2.148 178.384 176.094 0.236 0.000 1.048 2 V CA 2.171 64.585 62.300 0.189 0.000 1.049 2 V CB -0.452 31.436 31.823 0.108 0.000 0.672 2 V HN 0.889 nan 8.190 nan 0.000 0.457 3 N N 2.269 121.088 118.700 0.198 0.000 2.036 3 N HA -0.319 4.422 4.740 0.001 0.000 0.195 3 N C 1.755 177.357 175.510 0.153 0.000 1.037 3 N CA 2.482 55.619 53.050 0.145 0.000 0.855 3 N CB -0.937 37.607 38.487 0.096 0.000 1.033 3 N HN 0.739 nan 8.380 nan 0.000 0.423 4 Q N -1.528 118.380 119.800 0.181 0.000 2.230 4 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 4 Q C 1.858 177.977 176.000 0.199 0.000 0.963 4 Q CA 0.894 56.794 55.803 0.162 0.000 0.866 4 Q CB -0.644 28.180 28.738 0.144 0.000 0.931 4 Q HN 0.456 nan 8.270 nan 0.000 0.452 5 Y N 2.200 122.573 120.300 0.120 0.000 2.114 5 Y HA -0.177 4.374 4.550 0.001 0.000 0.284 5 Y C 1.957 177.905 175.900 0.079 0.000 1.143 5 Y CA 1.548 59.708 58.100 0.100 0.000 1.135 5 Y CB -0.130 38.383 38.460 0.087 0.000 0.980 5 Y HN 0.003 nan 8.280 nan 0.000 0.499 6 L N -1.421 119.889 121.223 0.144 0.000 2.093 6 L HA -0.226 4.114 4.340 0.001 0.000 0.208 6 L C 2.822 179.759 176.870 0.110 0.000 1.085 6 L CA 1.152 56.039 54.840 0.079 0.000 0.755 6 L CB -0.990 41.163 42.059 0.156 0.000 0.904 6 L HN 0.423 nan 8.230 nan 0.000 0.435 7 C N 0.783 120.149 119.300 0.110 0.000 2.413 7 C HA -0.132 4.329 4.460 0.001 0.000 0.276 7 C C 2.917 177.943 174.990 0.059 0.000 1.248 7 C CA 1.079 60.157 59.018 0.101 0.000 1.742 7 C CB -1.240 26.536 27.740 0.060 0.000 2.017 7 C HN 0.646 nan 8.230 nan 0.000 0.481 8 G N 0.082 108.883 108.800 0.001 0.000 2.442 8 G HA2 -0.252 3.708 3.960 0.001 0.000 0.219 8 G HA3 -0.252 3.708 3.960 0.001 0.000 0.219 8 G C 1.897 176.655 174.900 -0.236 0.000 1.141 8 G CA 1.549 46.613 45.100 -0.059 0.000 0.763 8 G HN 0.778 nan 8.290 nan 0.000 0.554 9 S N -0.423 115.110 115.700 -0.278 0.000 2.423 9 S HA -0.091 4.379 4.470 0.001 0.000 0.231 9 S C 1.995 176.389 174.600 -0.345 0.000 1.014 9 S CA 1.229 59.212 58.200 -0.361 0.000 0.965 9 S CB -0.608 62.356 63.200 -0.393 0.000 0.785 9 S HN 0.551 nan 8.310 nan 0.000 0.495 10 H N 1.072 120.049 119.070 -0.155 0.000 2.436 10 H HA 0.215 4.770 4.556 -0.001 0.000 0.294 10 H C 2.111 177.355 175.328 -0.140 0.000 1.048 10 H CA 1.246 57.221 56.048 -0.121 0.000 1.353 10 H CB -0.154 29.559 29.762 -0.082 0.000 1.414 10 H HN 0.375 nan 8.280 nan 0.000 0.536 11 L N 0.922 122.117 121.223 -0.046 0.000 2.046 11 L HA -0.153 4.188 4.340 0.001 0.000 0.208 11 L C 2.785 179.515 176.870 -0.233 0.000 1.077 11 L CA 1.135 55.915 54.840 -0.100 0.000 0.747 11 L CB -0.340 41.694 42.059 -0.042 0.000 0.896 11 L HN 0.162 nan 8.230 nan 0.000 0.432 12 V N -3.324 116.383 119.914 -0.345 0.000 2.515 12 V HA -0.180 3.941 4.120 0.001 0.000 0.250 12 V C 1.968 177.884 176.094 -0.297 0.000 1.058 12 V CA 1.424 63.474 62.300 -0.416 0.000 1.064 12 V CB -0.608 30.960 31.823 -0.426 0.000 0.675 12 V HN 0.447 nan 8.190 nan 0.000 0.461 13 E N 1.263 121.339 120.200 -0.207 0.000 2.107 13 E HA -0.003 4.348 4.350 0.001 0.000 0.191 13 E C 2.418 178.977 176.600 -0.068 0.000 0.982 13 E CA 1.176 57.505 56.400 -0.118 0.000 0.809 13 E CB -0.337 29.292 29.700 -0.119 0.000 0.756 13 E HN 0.708 nan 8.360 nan 0.000 0.459 14 A N 1.342 124.099 122.820 -0.105 0.000 1.902 14 A HA -0.155 4.165 4.320 0.001 0.000 0.217 14 A C 2.189 179.669 177.584 -0.172 0.000 1.181 14 A CA 1.001 52.980 52.037 -0.097 0.000 0.623 14 A CB -0.616 18.335 19.000 -0.081 0.000 0.818 14 A HN 0.123 nan 8.150 nan 0.000 0.443 15 L N -2.225 118.791 121.223 -0.345 0.000 2.046 15 L HA -0.207 4.133 4.340 0.001 0.000 0.208 15 L C 2.573 179.145 176.870 -0.497 0.000 1.077 15 L CA 1.823 56.321 54.840 -0.570 0.000 0.747 15 L CB -0.673 40.724 42.059 -1.104 0.000 0.896 15 L HN 0.575 nan 8.230 nan 0.000 0.432 16 Y N 0.766 120.753 120.300 -0.522 0.000 2.114 16 Y HA -0.303 4.246 4.550 -0.000 0.000 0.282 16 Y C 2.344 178.230 175.900 -0.023 0.000 1.165 16 Y CA 1.773 59.835 58.100 -0.064 0.000 1.148 16 Y CB -0.222 38.241 38.460 0.005 0.000 0.972 16 Y HN 0.017 nan 8.280 nan 0.000 0.504 17 L N -0.899 120.332 121.223 0.013 0.000 2.109 17 L HA -0.128 4.212 4.340 0.001 0.000 0.207 17 L C 2.559 179.377 176.870 -0.086 0.000 1.086 17 L CA 1.174 55.993 54.840 -0.035 0.000 0.760 17 L CB -0.686 41.395 42.059 0.036 0.000 0.910 17 L HN 0.347 nan 8.230 nan 0.000 0.437 18 V N -3.284 116.575 119.914 -0.091 0.000 2.599 18 V HA -0.140 3.980 4.120 0.001 0.000 0.245 18 V C 2.158 178.210 176.094 -0.069 0.000 1.046 18 V CA 1.165 63.419 62.300 -0.075 0.000 1.065 18 V CB -0.089 31.693 31.823 -0.069 0.000 0.703 18 V HN 0.464 nan 8.190 nan 0.000 0.464 19 C N 1.218 120.475 119.300 -0.070 0.000 2.446 19 C HA 0.423 4.883 4.460 0.001 0.000 0.279 19 C C 2.275 177.247 174.990 -0.030 0.000 1.366 19 C CA 0.452 59.465 59.018 -0.009 0.000 1.763 19 C CB -1.540 26.262 27.740 0.102 0.000 1.929 19 C HN 1.064 nan 8.230 nan 0.000 0.509 20 G N 1.967 110.701 108.800 -0.109 0.000 2.622 20 G HA2 -0.406 3.554 3.960 0.001 0.000 0.307 20 G HA3 -0.406 3.554 3.960 0.001 0.000 0.307 20 G C 0.896 175.733 174.900 -0.105 0.000 1.226 20 G CA 0.927 45.938 45.100 -0.148 0.000 0.997 20 G HN 0.592 nan 8.290 nan 0.000 0.551 21 E N 0.156 120.318 120.200 -0.064 0.000 2.130 21 E HA -0.166 4.185 4.350 0.001 0.000 0.196 21 E C 2.425 179.017 176.600 -0.013 0.000 0.998 21 E CA 1.337 57.716 56.400 -0.036 0.000 0.806 21 E CB -0.221 29.466 29.700 -0.022 0.000 0.738 21 E HN 0.556 nan 8.360 nan 0.000 0.459 22 R N 1.162 121.665 120.500 0.005 0.000 2.120 22 R HA -0.010 4.330 4.340 0.001 0.000 0.234 22 R C 1.075 177.405 176.300 0.050 0.000 1.123 22 R CA 0.811 56.930 56.100 0.032 0.000 0.975 22 R CB -0.450 29.877 30.300 0.045 0.000 0.866 22 R HN 0.330 nan 8.270 nan 0.000 0.446 23 G N 0.014 108.850 108.800 0.060 0.000 2.855 23 G HA2 -0.274 3.687 3.960 0.001 0.000 0.352 23 G HA3 -0.274 3.687 3.960 0.001 0.000 0.352 23 G C -0.293 174.724 174.900 0.194 0.000 1.415 23 G CA -0.027 45.109 45.100 0.061 0.000 0.871 23 G HN 0.346 nan 8.290 nan 0.000 0.543 24 F N -2.553 117.423 119.950 0.043 0.000 2.754 24 F HA 0.876 5.403 4.527 -0.000 0.000 0.320 24 F C -0.474 175.401 175.800 0.125 0.000 1.156 24 F CA -2.054 55.949 58.000 0.005 0.000 0.950 24 F CB 0.964 39.893 39.000 -0.119 0.000 1.388 24 F HN 1.018 nan 8.300 nan 0.000 0.485 25 F N 0.250 120.376 119.950 0.294 0.000 2.507 25 F HA 0.667 5.195 4.527 0.002 0.000 0.325 25 F C -1.720 174.304 175.800 0.372 0.000 1.116 25 F CA -1.656 56.459 58.000 0.191 0.000 0.930 25 F CB 1.300 40.361 39.000 0.102 0.000 1.146 25 F HN 0.632 nan 8.300 nan 0.000 0.447 26 Y N 3.189 123.676 120.300 0.312 0.000 2.555 26 Y HA 0.491 5.042 4.550 0.003 0.000 0.326 26 Y C -0.477 175.547 175.900 0.206 0.000 0.984 26 Y CA -0.938 57.300 58.100 0.231 0.000 1.298 26 Y CB 1.214 39.814 38.460 0.233 0.000 1.094 26 Y HN 0.839 nan 8.280 nan 0.000 0.500 27 T N 5.130 119.576 114.554 -0.181 0.000 2.947 27 T HA 0.313 4.663 4.350 0.001 0.000 0.337 27 T C -2.070 172.418 174.700 -0.353 0.000 1.139 27 T CA -1.987 60.020 62.100 -0.156 0.000 0.992 27 T CB 1.315 70.201 68.868 0.030 0.000 1.043 27 T HN 0.459 nan 8.240 nan 0.000 0.498 28 P HA -0.013 nan 4.420 nan 0.000 0.219 28 P C 0.398 177.636 177.300 -0.103 0.000 1.150 28 P CA 0.700 63.605 63.100 -0.324 0.000 0.814 28 P CB 0.214 31.853 31.700 -0.102 0.000 0.787 29 K N 1.639 122.005 120.400 -0.056 0.000 2.278 29 K HA 0.204 4.524 4.320 0.001 0.000 0.237 29 K C 0.217 176.811 176.600 -0.009 0.000 1.229 29 K CA 0.439 56.721 56.287 -0.008 0.000 1.155 29 K CB -0.368 32.138 32.500 0.009 0.000 1.590 29 K HN 0.260 nan 8.250 nan 0.000 0.290 30 T N 0.000 114.548 114.554 -0.010 0.000 3.816 30 T HA 0.000 4.350 4.350 0.001 0.000 0.228 30 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 30 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658