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 1q8u_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 0.000 174.752 174.700 0.087 0.000 1.109 5 T CA 0.000 62.145 62.100 0.075 0.000 1.349 5 T CB 0.000 68.932 68.868 0.106 0.000 0.612 6 T N 0.461 115.072 114.554 0.095 0.000 2.788 6 T HA -0.072 4.279 4.350 0.002 0.000 0.268 6 T C 1.361 176.153 174.700 0.154 0.000 1.044 6 T CA 1.957 64.117 62.100 0.100 0.000 1.139 6 T CB -0.622 68.292 68.868 0.077 0.000 0.867 6 T HN 0.637 nan 8.240 nan 0.000 0.454 7 Y N 2.070 122.412 120.300 0.071 0.000 2.181 7 Y HA 0.007 4.558 4.550 0.001 0.000 0.288 7 Y C 2.489 178.472 175.900 0.137 0.000 1.146 7 Y CA 0.800 58.969 58.100 0.116 0.000 1.164 7 Y CB -0.692 37.814 38.460 0.076 0.000 0.982 7 Y HN 0.176 nan 8.280 nan 0.000 0.515 8 A N 0.090 122.927 122.820 0.028 0.000 1.933 8 A HA -0.188 4.134 4.320 0.002 0.000 0.218 8 A C 1.917 179.458 177.584 -0.073 0.000 1.175 8 A CA 1.972 53.975 52.037 -0.057 0.000 0.628 8 A CB -0.774 18.244 19.000 0.030 0.000 0.814 8 A HN 0.537 nan 8.150 nan 0.000 0.444 9 D N -1.100 119.297 120.400 -0.005 0.000 2.117 9 D HA -0.122 4.519 4.640 0.002 0.000 0.197 9 D C 1.597 177.898 176.300 0.002 0.000 0.987 9 D CA 1.199 55.202 54.000 0.004 0.000 0.829 9 D CB -0.449 40.375 40.800 0.040 0.000 0.961 9 D HN 0.469 nan 8.370 nan 0.000 0.460 10 F N 2.092 121.961 119.950 -0.136 0.000 2.102 10 F HA -0.111 4.417 4.527 0.001 0.000 0.298 10 F C 2.144 177.828 175.800 -0.193 0.000 1.105 10 F CA 1.042 58.956 58.000 -0.145 0.000 1.239 10 F CB -0.414 38.508 39.000 -0.131 0.000 0.991 10 F HN -0.046 nan 8.300 nan 0.000 0.474 11 I N -1.206 119.095 120.570 -0.448 0.000 2.830 11 I HA 0.072 4.244 4.170 0.002 0.000 0.263 11 I C 1.874 177.785 176.117 -0.342 0.000 1.230 11 I CA 1.299 62.294 61.300 -0.509 0.000 1.480 11 I CB -0.993 36.732 38.000 -0.458 0.000 1.095 11 I HN 0.126 nan 8.210 nan 0.000 0.455 12 A N 1.242 123.913 122.820 -0.249 0.000 2.275 12 A HA 0.194 4.515 4.320 0.002 0.000 0.212 12 A C 1.473 178.959 177.584 -0.163 0.000 1.201 12 A CA 0.432 52.368 52.037 -0.168 0.000 0.843 12 A CB -0.448 18.488 19.000 -0.107 0.000 0.873 12 A HN 0.628 nan 8.150 nan 0.000 0.492 13 S N -1.261 114.307 115.700 -0.220 0.000 2.634 13 S HA 0.434 4.905 4.470 0.002 0.000 0.261 13 S C 1.186 175.682 174.600 -0.173 0.000 1.271 13 S CA 0.118 58.218 58.200 -0.168 0.000 0.985 13 S CB 1.088 64.203 63.200 -0.142 0.000 0.968 13 S HN 0.495 nan 8.310 nan 0.000 0.568 14 G N -0.531 108.205 108.800 -0.108 0.000 2.985 14 G HA2 0.144 4.105 3.960 0.002 0.000 0.209 14 G HA3 0.144 4.105 3.960 0.002 0.000 0.209 14 G C 0.641 175.491 174.900 -0.083 0.000 1.165 14 G CA -0.455 44.594 45.100 -0.085 0.000 0.776 14 G HN 0.677 nan 8.290 nan 0.000 0.541 15 R N 0.537 120.975 120.500 -0.103 0.000 3.026 15 R HA 0.187 4.529 4.340 0.002 0.000 0.317 15 R C 1.191 177.424 176.300 -0.112 0.000 1.278 15 R CA 0.259 56.323 56.100 -0.061 0.000 1.407 15 R CB 0.402 30.720 30.300 0.029 0.000 1.368 15 R HN 0.247 nan 8.270 nan 0.000 0.612 16 T N -3.846 110.565 114.554 -0.238 0.000 3.044 16 T HA 0.137 4.489 4.350 0.002 0.000 0.250 16 T C 1.135 175.791 174.700 -0.073 0.000 1.081 16 T CA 0.051 61.980 62.100 -0.285 0.000 1.040 16 T CB 0.631 69.228 68.868 -0.451 0.000 0.962 16 T HN 0.259 nan 8.240 nan 0.000 0.506 17 G N 0.983 109.754 108.800 -0.049 0.000 2.543 17 G HA2 0.501 4.462 3.960 0.002 0.000 0.290 17 G HA3 0.501 4.462 3.960 0.002 0.000 0.290 17 G C -0.465 174.447 174.900 0.020 0.000 1.310 17 G CA -1.242 43.851 45.100 -0.011 0.000 1.025 17 G HN 0.389 nan 8.290 nan 0.000 0.502 18 R N -0.203 120.310 120.500 0.021 0.000 2.538 18 R HA 0.105 4.446 4.340 0.002 0.000 0.282 18 R C -0.063 176.254 176.300 0.028 0.000 1.009 18 R CA 0.460 56.577 56.100 0.029 0.000 1.063 18 R CB 0.444 30.757 30.300 0.022 0.000 0.945 18 R HN 0.350 nan 8.270 nan 0.000 0.414 19 R N 2.417 122.939 120.500 0.037 0.000 2.255 19 R HA 0.194 4.536 4.340 0.002 0.000 0.326 19 R C -0.249 176.070 176.300 0.031 0.000 0.986 19 R CA -0.677 55.444 56.100 0.035 0.000 0.847 19 R CB 0.896 31.224 30.300 0.046 0.000 1.111 19 R HN 0.512 nan 8.270 nan 0.000 0.452 20 N N 1.313 120.030 118.700 0.028 0.000 2.503 20 N HA 0.141 4.882 4.740 0.002 0.000 0.267 20 N C -0.151 175.381 175.510 0.037 0.000 1.214 20 N CA -0.102 52.967 53.050 0.033 0.000 0.959 20 N CB 1.166 39.672 38.487 0.031 0.000 1.142 20 N HN 0.599 nan 8.380 nan 0.000 0.455 21 A N 1.121 123.971 122.820 0.050 0.000 2.425 21 A HA 0.342 4.664 4.320 0.002 0.000 0.242 21 A C 0.463 178.090 177.584 0.072 0.000 1.077 21 A CA -0.184 51.891 52.037 0.063 0.000 0.781 21 A CB -0.236 18.812 19.000 0.080 0.000 1.020 21 A HN 0.651 nan 8.150 nan 0.000 0.494 22 I N -0.851 119.751 120.570 0.053 0.000 2.947 22 I HA 0.808 4.979 4.170 0.002 0.000 0.314 22 I C 0.215 176.379 176.117 0.079 0.000 1.028 22 I CA -0.515 60.783 61.300 -0.003 0.000 1.077 22 I CB 1.540 39.516 38.000 -0.039 0.000 1.274 22 I HN 0.854 nan 8.210 nan 0.000 0.485 23 H N -1.186 117.887 119.070 0.005 0.000 2.967 23 H HA 0.465 5.022 4.556 0.002 0.000 0.318 23 H C -1.462 173.868 175.328 0.003 0.000 1.375 23 H CA -0.803 55.247 56.048 0.004 0.000 1.132 23 H CB 0.596 30.360 29.762 0.004 0.000 1.848 23 H HN 0.612 nan 8.280 nan 0.000 0.524 24 D N 0.000 120.487 120.400 0.145 0.000 0.000 24 D HA 0.000 4.641 4.640 0.002 0.000 0.000 24 D CA 0.000 54.048 54.000 0.080 0.000 0.000 24 D CB 0.000 40.842 40.800 0.069 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000