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 2w6i_1_I DATA FIRST_RESID 5 DATA SEQUENCE RQAGLSYIRY SQICAKAVXX XXXXXXXXXX XXXSGSTIKI VKV 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.311 176.300 0.018 0.000 0.893 5 R CA 0.000 56.113 56.100 0.022 0.000 0.921 5 R CB 0.000 30.305 30.300 0.009 0.000 0.687 6 Q N -0.233 119.576 119.800 0.014 0.000 2.414 6 Q HA -0.277 4.063 4.340 0.000 0.000 0.150 6 Q C 0.354 176.362 176.000 0.014 0.000 1.083 6 Q CA 2.505 58.315 55.803 0.011 0.000 1.241 6 Q CB -1.568 27.176 28.738 0.009 0.000 1.177 6 Q HN 0.795 nan 8.270 nan 0.000 0.985 7 A N -0.854 121.977 122.820 0.019 0.000 2.275 7 A HA 0.592 4.912 4.320 0.000 0.000 0.212 7 A C 1.671 179.268 177.584 0.021 0.000 1.201 7 A CA 1.148 53.197 52.037 0.020 0.000 0.843 7 A CB -0.099 18.916 19.000 0.025 0.000 0.873 7 A HN 1.463 nan 8.150 nan 0.000 0.492 8 G N -1.585 107.228 108.800 0.021 0.000 2.232 8 G HA2 -0.175 3.785 3.960 0.000 0.000 0.226 8 G HA3 -0.175 3.785 3.960 0.000 0.000 0.226 8 G C 0.007 174.924 174.900 0.027 0.000 0.996 8 G CA 0.119 45.231 45.100 0.021 0.000 0.626 8 G HN 0.340 nan 8.290 nan 0.000 0.509 9 L N 2.193 123.437 121.223 0.035 0.000 2.436 9 L HA 0.631 4.971 4.340 0.000 0.000 0.265 9 L C 1.252 178.156 176.870 0.056 0.000 1.168 9 L CA 0.737 55.605 54.840 0.046 0.000 0.815 9 L CB 1.432 43.528 42.059 0.061 0.000 1.109 9 L HN 0.570 nan 8.230 nan 0.000 0.462 10 S N 0.741 116.479 115.700 0.063 0.000 2.766 10 S HA 0.329 4.799 4.470 0.000 0.000 0.307 10 S C 0.692 175.367 174.600 0.125 0.000 1.121 10 S CA -0.431 57.820 58.200 0.084 0.000 0.980 10 S CB 0.463 63.705 63.200 0.070 0.000 1.159 10 S HN 0.512 nan 8.310 nan 0.000 0.546 11 Y N 0.440 120.757 120.300 0.028 0.000 2.286 11 Y HA 0.102 4.652 4.550 0.000 0.000 0.293 11 Y C 1.918 177.884 175.900 0.112 0.000 1.124 11 Y CA 1.177 59.305 58.100 0.047 0.000 1.178 11 Y CB -0.301 38.152 38.460 -0.012 0.000 1.010 11 Y HN 0.565 nan 8.280 nan 0.000 0.536 12 I N 0.416 121.004 120.570 0.030 0.000 2.264 12 I HA -0.295 3.875 4.170 0.000 0.000 0.248 12 I C 2.411 178.478 176.117 -0.084 0.000 1.111 12 I CA 1.520 62.800 61.300 -0.034 0.000 1.382 12 I CB -1.132 36.885 38.000 0.028 0.000 1.060 12 I HN 0.208 nan 8.210 nan 0.000 0.418 13 R N 0.654 121.133 120.500 -0.036 0.000 2.115 13 R HA -0.224 4.116 4.340 0.000 0.000 0.230 13 R C 2.355 178.628 176.300 -0.045 0.000 1.111 13 R CA 1.448 57.532 56.100 -0.027 0.000 0.976 13 R CB -1.107 29.199 30.300 0.011 0.000 0.870 13 R HN 0.402 nan 8.270 nan 0.000 0.445 14 Y N -0.119 120.051 120.300 -0.217 0.000 2.163 14 Y HA -0.083 4.467 4.550 0.000 0.000 0.288 14 Y C 2.475 178.191 175.900 -0.307 0.000 1.136 14 Y CA 2.043 59.995 58.100 -0.246 0.000 1.147 14 Y CB -0.761 37.530 38.460 -0.281 0.000 0.987 14 Y HN 0.165 nan 8.280 nan 0.000 0.509 15 S N -0.161 115.348 115.700 -0.319 0.000 2.383 15 S HA -0.305 4.165 4.470 0.000 0.000 0.229 15 S C 2.076 176.554 174.600 -0.204 0.000 1.030 15 S CA 1.772 59.799 58.200 -0.290 0.000 1.002 15 S CB -0.489 62.546 63.200 -0.275 0.000 0.829 15 S HN 0.732 nan 8.310 nan 0.000 0.467 16 Q N -0.007 119.696 119.800 -0.163 0.000 2.014 16 Q HA -0.129 4.211 4.340 0.000 0.000 0.207 16 Q C 2.087 178.008 176.000 -0.133 0.000 0.993 16 Q CA 2.056 57.791 55.803 -0.113 0.000 0.850 16 Q CB -0.226 28.463 28.738 -0.082 0.000 0.916 16 Q HN 0.507 nan 8.270 nan 0.000 0.417 17 I N 0.313 120.781 120.570 -0.170 0.000 2.163 17 I HA -0.329 3.841 4.170 0.000 0.000 0.243 17 I C 2.533 178.522 176.117 -0.214 0.000 1.085 17 I CA 1.022 62.215 61.300 -0.178 0.000 1.347 17 I CB -1.537 36.343 38.000 -0.200 0.000 1.044 17 I HN 0.444 nan 8.210 nan 0.000 0.408 18 C N 0.951 120.057 119.300 -0.325 0.000 2.413 18 C HA -0.130 4.330 4.460 0.000 0.000 0.276 18 C C 3.181 178.077 174.990 -0.157 0.000 1.236 18 C CA 0.933 59.779 59.018 -0.286 0.000 1.735 18 C CB -1.344 26.165 27.740 -0.386 0.000 2.031 18 C HN 0.615 nan 8.230 nan 0.000 0.474 19 A N 0.314 123.055 122.820 -0.131 0.000 1.933 19 A HA -0.224 4.096 4.320 0.000 0.000 0.218 19 A C 2.243 179.787 177.584 -0.067 0.000 1.175 19 A CA 2.012 54.002 52.037 -0.078 0.000 0.628 19 A CB -0.589 18.374 19.000 -0.063 0.000 0.814 19 A HN 0.703 nan 8.150 nan 0.000 0.444 20 K N -0.234 120.121 120.400 -0.076 0.000 2.057 20 K HA -0.067 4.253 4.320 0.000 0.000 0.206 20 K C 2.173 178.739 176.600 -0.056 0.000 1.050 20 K CA 1.156 57.408 56.287 -0.059 0.000 0.935 20 K CB -0.355 32.109 32.500 -0.060 0.000 0.715 20 K HN 0.339 nan 8.250 nan 0.000 0.439 21 A N 1.367 124.144 122.820 -0.071 0.000 1.873 21 A HA -0.078 4.242 4.320 0.000 0.000 0.218 21 A C 1.365 178.921 177.584 -0.046 0.000 1.193 21 A CA 1.441 53.441 52.037 -0.061 0.000 0.629 21 A CB -0.825 18.129 19.000 -0.078 0.000 0.826 21 A HN 0.154 nan 8.150 nan 0.000 0.447 39 G N 1.510 110.305 108.800 -0.008 0.000 2.516 39 G HA2 0.574 4.534 3.960 0.000 0.000 0.276 39 G HA3 0.574 4.534 3.960 0.000 0.000 0.276 39 G C 0.554 175.450 174.900 -0.008 0.000 1.390 39 G CA -0.067 45.029 45.100 -0.007 0.000 1.050 39 G HN 1.582 nan 8.290 nan 0.000 0.519 40 S N -3.445 112.252 115.700 -0.006 0.000 2.849 40 S HA 0.023 4.493 4.470 0.000 0.000 0.226 40 S C 1.299 175.897 174.600 -0.004 0.000 0.809 40 S CA 0.815 59.011 58.200 -0.006 0.000 1.324 40 S CB -0.378 62.818 63.200 -0.007 0.000 1.275 40 S HN 0.518 nan 8.310 nan 0.000 0.585 41 T N 2.566 117.117 114.554 -0.003 0.000 2.635 41 T HA 0.031 4.381 4.350 0.000 0.000 0.267 41 T C 1.123 175.822 174.700 -0.002 0.000 1.040 41 T CA 0.861 62.960 62.100 -0.002 0.000 1.156 41 T CB -0.623 68.243 68.868 -0.002 0.000 0.863 41 T HN 0.476 nan 8.240 nan 0.000 0.430 42 I N 2.648 123.217 120.570 -0.001 0.000 3.156 42 I HA -0.048 4.122 4.170 0.000 0.000 0.327 42 I C 0.385 176.502 176.117 -0.001 0.000 1.194 42 I CA 0.824 62.124 61.300 -0.000 0.000 1.473 42 I CB 0.008 38.008 38.000 0.000 0.000 1.294 42 I HN 0.305 nan 8.210 nan 0.000 0.548 43 K N 7.018 127.418 120.400 -0.000 0.000 2.427 43 K HA 0.478 4.798 4.320 0.000 0.000 0.252 43 K C -0.863 175.738 176.600 0.001 0.000 0.931 43 K CA -0.657 55.630 56.287 -0.000 0.000 0.793 43 K CB 1.229 33.729 32.500 -0.000 0.000 1.211 43 K HN 0.304 nan 8.250 nan 0.000 0.426 44 I N 4.081 124.651 120.570 0.001 0.000 2.575 44 I HA 0.185 4.355 4.170 0.000 0.000 0.285 44 I C -0.263 175.855 176.117 0.001 0.000 1.085 44 I CA -0.639 60.662 61.300 0.001 0.000 1.403 44 I CB 1.182 39.183 38.000 0.002 0.000 1.409 44 I HN 0.353 nan 8.210 nan 0.000 0.557 45 V N 6.496 126.411 119.914 0.002 0.000 2.383 45 V HA 0.185 4.305 4.120 0.000 0.000 0.264 45 V C 0.003 176.098 176.094 0.002 0.000 1.001 45 V CA -0.894 61.407 62.300 0.002 0.000 0.828 45 V CB 0.540 32.364 31.823 0.001 0.000 1.069 45 V HN 0.759 nan 8.190 nan 0.000 0.451 46 K N 3.033 123.434 120.400 0.002 0.000 2.263 46 K HA 0.871 5.191 4.320 0.000 0.000 0.272 46 K C -0.954 175.647 176.600 0.002 0.000 1.033 46 K CA -0.528 55.761 56.287 0.002 0.000 0.884 46 K CB 2.122 34.623 32.500 0.002 0.000 1.107 46 K HN 0.249 nan 8.250 nan 0.000 0.460 47 V N 0.000 119.915 119.914 0.002 0.000 2.409 47 V HA 0.000 4.120 4.120 0.000 0.000 0.244 47 V CA 0.000 62.301 62.300 0.002 0.000 1.235 47 V CB 0.000 31.824 31.823 0.002 0.000 1.184 47 V HN 0.000 nan 8.190 nan 0.000 0.556