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 1q8w_1_B DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.754 174.700 0.089 0.000 1.109 5 T CA 0.000 62.147 62.100 0.079 0.000 1.349 5 T CB 0.000 68.934 68.868 0.109 0.000 0.612 6 T N 0.192 114.802 114.554 0.095 0.000 2.746 6 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 6 T C 1.416 176.210 174.700 0.157 0.000 1.039 6 T CA 2.044 64.204 62.100 0.100 0.000 1.142 6 T CB -0.705 68.207 68.868 0.073 0.000 0.866 6 T HN 0.604 nan 8.240 nan 0.000 0.444 7 Y N 2.220 122.562 120.300 0.071 0.000 2.151 7 Y HA -0.134 4.416 4.550 -0.000 0.000 0.284 7 Y C 2.527 178.511 175.900 0.140 0.000 1.166 7 Y CA 0.990 59.160 58.100 0.116 0.000 1.163 7 Y CB -0.774 37.734 38.460 0.080 0.000 0.974 7 Y HN 0.192 nan 8.280 nan 0.000 0.511 8 A N -0.319 122.541 122.820 0.066 0.000 1.929 8 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 8 A C 1.938 179.483 177.584 -0.065 0.000 1.176 8 A CA 1.634 53.648 52.037 -0.039 0.000 0.628 8 A CB -0.695 18.333 19.000 0.045 0.000 0.816 8 A HN 0.498 nan 8.150 nan 0.000 0.444 9 D N -0.882 119.520 120.400 0.003 0.000 2.144 9 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 9 D C 1.553 177.862 176.300 0.016 0.000 0.984 9 D CA 1.208 55.215 54.000 0.011 0.000 0.834 9 D CB -0.400 40.428 40.800 0.046 0.000 0.955 9 D HN 0.467 nan 8.370 nan 0.000 0.465 10 F N 1.592 121.466 119.950 -0.127 0.000 2.146 10 F HA -0.160 4.366 4.527 -0.000 0.000 0.298 10 F C 1.947 177.635 175.800 -0.187 0.000 1.096 10 F CA 0.869 58.785 58.000 -0.141 0.000 1.275 10 F CB -0.130 38.793 39.000 -0.128 0.000 1.008 10 F HN -0.164 nan 8.300 nan 0.000 0.480 11 I N 1.037 121.328 120.570 -0.466 0.000 2.361 11 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 11 I C 2.710 178.635 176.117 -0.319 0.000 1.133 11 I CA 1.266 62.276 61.300 -0.484 0.000 1.413 11 I CB -2.449 35.318 38.000 -0.388 0.000 1.073 11 I HN 0.253 nan 8.210 nan 0.000 0.424 12 A N 0.785 123.476 122.820 -0.216 0.000 1.929 12 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 12 A C 1.705 179.207 177.584 -0.135 0.000 1.176 12 A CA 0.978 52.932 52.037 -0.138 0.000 0.628 12 A CB -0.779 18.171 19.000 -0.083 0.000 0.816 12 A HN 0.543 nan 8.150 nan 0.000 0.444 13 S N -0.733 114.879 115.700 -0.148 0.000 2.569 13 S HA 0.340 4.810 4.470 -0.000 0.000 0.274 13 S C 0.943 175.425 174.600 -0.197 0.000 1.353 13 S CA 0.070 58.190 58.200 -0.133 0.000 1.023 13 S CB 1.005 64.146 63.200 -0.099 0.000 0.876 13 S HN 0.748 nan 8.310 nan 0.000 0.540 14 G N 0.647 109.358 108.800 -0.148 0.000 3.523 14 G HA2 0.208 4.168 3.960 -0.000 0.000 0.270 14 G HA3 0.208 4.168 3.960 -0.000 0.000 0.270 14 G C 0.474 175.276 174.900 -0.163 0.000 1.134 14 G CA -0.713 44.294 45.100 -0.155 0.000 0.825 14 G HN 0.727 nan 8.290 nan 0.000 0.534 15 R N 0.880 121.261 120.500 -0.197 0.000 3.585 15 R HA 0.146 4.486 4.340 -0.000 0.000 0.324 15 R C 1.165 177.370 176.300 -0.157 0.000 1.372 15 R CA 0.200 56.230 56.100 -0.116 0.000 1.291 15 R CB -0.000 30.291 30.300 -0.014 0.000 1.470 15 R HN 0.243 nan 8.270 nan 0.000 0.633 16 T N -3.675 110.711 114.554 -0.280 0.000 3.086 16 T HA 0.143 4.493 4.350 -0.000 0.000 0.250 16 T C 1.056 175.748 174.700 -0.013 0.000 1.074 16 T CA -0.094 61.881 62.100 -0.208 0.000 0.988 16 T CB 0.710 69.353 68.868 -0.376 0.000 0.988 16 T HN 0.278 nan 8.240 nan 0.000 0.530 17 G N 0.755 109.544 108.800 -0.019 0.000 2.642 17 G HA2 0.552 4.512 3.960 -0.000 0.000 0.291 17 G HA3 0.552 4.512 3.960 -0.000 0.000 0.291 17 G C -0.625 174.295 174.900 0.032 0.000 1.345 17 G CA -1.408 43.698 45.100 0.010 0.000 1.043 17 G HN 0.317 nan 8.290 nan 0.000 0.528 18 R N 0.076 120.593 120.500 0.028 0.000 2.502 18 R HA 0.122 4.462 4.340 -0.000 0.000 0.292 18 R C -0.108 176.210 176.300 0.030 0.000 0.998 18 R CA 0.381 56.500 56.100 0.032 0.000 1.056 18 R CB 0.461 30.777 30.300 0.026 0.000 0.939 18 R HN 0.317 nan 8.270 nan 0.000 0.411 19 R N 2.360 122.883 120.500 0.037 0.000 2.312 19 R HA 0.189 4.529 4.340 -0.000 0.000 0.311 19 R C -0.009 176.313 176.300 0.036 0.000 1.004 19 R CA -0.575 55.546 56.100 0.035 0.000 0.902 19 R CB 0.882 31.209 30.300 0.044 0.000 1.073 19 R HN 0.546 nan 8.270 nan 0.000 0.457 20 N N 0.962 119.681 118.700 0.031 0.000 2.445 20 N HA 0.222 4.962 4.740 -0.000 0.000 0.264 20 N C -0.285 175.257 175.510 0.054 0.000 1.227 20 N CA -0.173 52.904 53.050 0.045 0.000 0.963 20 N CB 1.195 39.700 38.487 0.030 0.000 1.188 20 N HN 0.554 nan 8.380 nan 0.000 0.491 21 A N 0.834 123.718 122.820 0.106 0.000 2.287 21 A HA 0.484 4.804 4.320 -0.000 0.000 0.273 21 A C 0.454 178.070 177.584 0.053 0.000 1.091 21 A CA -0.609 51.509 52.037 0.135 0.000 0.817 21 A CB 0.205 19.338 19.000 0.223 0.000 1.069 21 A HN 0.721 nan 8.150 nan 0.000 0.492 22 I N -1.138 119.451 120.570 0.031 0.000 2.525 22 I HA 0.669 4.839 4.170 -0.000 0.000 0.301 22 I C -0.622 175.553 176.117 0.096 0.000 0.992 22 I CA -0.703 60.525 61.300 -0.120 0.000 1.162 22 I CB 1.371 39.335 38.000 -0.059 0.000 1.332 22 I HN 0.718 nan 8.210 nan 0.000 0.458 23 H N 3.567 122.638 119.070 0.003 0.000 3.379 23 H HA 0.633 5.190 4.556 0.000 0.000 0.298 23 H C -1.036 174.294 175.328 0.002 0.000 1.672 23 H CA -0.741 55.309 56.048 0.003 0.000 1.446 23 H CB 0.342 30.106 29.762 0.002 0.000 1.710 23 H HN 0.766 nan 8.280 nan 0.000 0.791 24 D N 0.000 120.490 120.400 0.150 0.000 0.000 24 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 24 D CA 0.000 54.042 54.000 0.070 0.000 0.000 24 D CB 0.000 40.829 40.800 0.048 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000