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 2jds_1_I 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 0.000 174.757 174.700 0.095 0.000 1.109 5 T CA 0.000 62.152 62.100 0.087 0.000 1.349 5 T CB 0.000 68.945 68.868 0.128 0.000 0.612 6 T N 0.487 115.100 114.554 0.098 0.000 2.746 6 T HA -0.065 4.287 4.350 0.004 0.000 0.267 6 T C 1.423 176.208 174.700 0.142 0.000 1.039 6 T CA 1.958 64.114 62.100 0.093 0.000 1.142 6 T CB -0.688 68.218 68.868 0.065 0.000 0.866 6 T HN 0.654 nan 8.240 nan 0.000 0.444 7 Y N 2.409 122.749 120.300 0.068 0.000 2.114 7 Y HA -0.152 4.400 4.550 0.002 0.000 0.282 7 Y C 2.504 178.486 175.900 0.136 0.000 1.165 7 Y CA 1.106 59.273 58.100 0.112 0.000 1.148 7 Y CB -0.795 37.709 38.460 0.074 0.000 0.972 7 Y HN 0.175 nan 8.280 nan 0.000 0.504 8 A N 0.187 123.007 122.820 -0.001 0.000 1.933 8 A HA -0.188 4.134 4.320 0.004 0.000 0.218 8 A C 1.957 179.477 177.584 -0.108 0.000 1.175 8 A CA 1.955 53.925 52.037 -0.112 0.000 0.628 8 A CB -0.825 18.193 19.000 0.030 0.000 0.814 8 A HN 0.591 nan 8.150 nan 0.000 0.444 9 D N -1.111 119.279 120.400 -0.017 0.000 2.117 9 D HA -0.119 4.523 4.640 0.004 0.000 0.198 9 D C 1.624 177.931 176.300 0.012 0.000 0.982 9 D CA 1.183 55.184 54.000 0.001 0.000 0.828 9 D CB -0.443 40.379 40.800 0.036 0.000 0.967 9 D HN 0.452 nan 8.370 nan 0.000 0.464 10 F N 1.819 121.695 119.950 -0.124 0.000 2.102 10 F HA -0.172 4.357 4.527 0.003 0.000 0.298 10 F C 2.086 177.785 175.800 -0.168 0.000 1.105 10 F CA 1.004 58.931 58.000 -0.121 0.000 1.239 10 F CB -0.221 38.720 39.000 -0.098 0.000 0.991 10 F HN -0.164 nan 8.300 nan 0.000 0.474 11 I N 0.666 121.001 120.570 -0.392 0.000 2.394 11 I HA -0.199 3.974 4.170 0.004 0.000 0.251 11 I C 2.538 178.448 176.117 -0.344 0.000 1.136 11 I CA 1.410 62.415 61.300 -0.492 0.000 1.425 11 I CB -2.083 35.576 38.000 -0.567 0.000 1.079 11 I HN 0.260 nan 8.210 nan 0.000 0.425 12 A N 0.514 123.187 122.820 -0.244 0.000 2.206 12 A HA 0.003 4.325 4.320 0.004 0.000 0.211 12 A C 1.507 178.996 177.584 -0.157 0.000 1.158 12 A CA 0.551 52.491 52.037 -0.163 0.000 0.761 12 A CB -0.432 18.505 19.000 -0.104 0.000 0.801 12 A HN 0.514 nan 8.150 nan 0.000 0.473 13 S N -1.480 114.095 115.700 -0.207 0.000 2.645 13 S HA 0.464 4.936 4.470 0.004 0.000 0.266 13 S C 1.087 175.574 174.600 -0.187 0.000 1.258 13 S CA 0.023 58.125 58.200 -0.163 0.000 0.990 13 S CB 1.266 64.389 63.200 -0.129 0.000 0.967 13 S HN 0.492 nan 8.310 nan 0.000 0.556 14 G N -0.361 108.366 108.800 -0.122 0.000 3.088 14 G HA2 0.145 4.107 3.960 0.004 0.000 0.212 14 G HA3 0.145 4.107 3.960 0.004 0.000 0.212 14 G C 0.667 175.505 174.900 -0.104 0.000 1.173 14 G CA -0.486 44.551 45.100 -0.105 0.000 0.779 14 G HN 0.692 nan 8.290 nan 0.000 0.540 15 R N 0.301 120.722 120.500 -0.132 0.000 2.816 15 R HA 0.140 4.482 4.340 0.004 0.000 0.382 15 R C 1.373 177.596 176.300 -0.129 0.000 1.140 15 R CA 0.378 56.436 56.100 -0.071 0.000 1.050 15 R CB 0.364 30.677 30.300 0.021 0.000 1.396 15 R HN 0.281 nan 8.270 nan 0.000 0.583 16 T N -3.875 110.507 114.554 -0.287 0.000 3.044 16 T HA 0.140 4.492 4.350 0.004 0.000 0.250 16 T C 1.103 175.747 174.700 -0.093 0.000 1.081 16 T CA 0.035 61.925 62.100 -0.351 0.000 1.040 16 T CB 0.648 69.169 68.868 -0.578 0.000 0.962 16 T HN 0.201 nan 8.240 nan 0.000 0.506 17 G N 0.938 109.696 108.800 -0.069 0.000 2.543 17 G HA2 0.503 4.465 3.960 0.004 0.000 0.290 17 G HA3 0.503 4.465 3.960 0.004 0.000 0.290 17 G C -0.495 174.409 174.900 0.007 0.000 1.310 17 G CA -1.217 43.868 45.100 -0.025 0.000 1.025 17 G HN 0.396 nan 8.290 nan 0.000 0.502 18 R N -0.127 120.379 120.500 0.009 0.000 2.538 18 R HA 0.095 4.437 4.340 0.004 0.000 0.282 18 R C -0.011 176.297 176.300 0.013 0.000 1.009 18 R CA 0.452 56.562 56.100 0.017 0.000 1.063 18 R CB 0.431 30.739 30.300 0.012 0.000 0.945 18 R HN 0.361 nan 8.270 nan 0.000 0.414 19 R N 2.394 122.907 120.500 0.021 0.000 2.265 19 R HA 0.137 4.480 4.340 0.004 0.000 0.319 19 R C -0.288 176.016 176.300 0.007 0.000 1.006 19 R CA -0.482 55.627 56.100 0.016 0.000 0.880 19 R CB 1.078 31.395 30.300 0.028 0.000 1.077 19 R HN 0.612 nan 8.270 nan 0.000 0.454 20 N N 0.872 119.570 118.700 -0.004 0.000 2.518 20 N HA 0.161 4.903 4.740 0.004 0.000 0.266 20 N C -0.278 175.220 175.510 -0.020 0.000 1.196 20 N CA -0.349 52.693 53.050 -0.013 0.000 0.947 20 N CB 0.960 39.431 38.487 -0.027 0.000 1.098 20 N HN 0.573 nan 8.380 nan 0.000 0.450 21 A N 1.591 124.402 122.820 -0.015 0.000 2.425 21 A HA 0.367 4.689 4.320 0.004 0.000 0.242 21 A C 0.111 177.648 177.584 -0.079 0.000 1.077 21 A CA -0.168 51.860 52.037 -0.016 0.000 0.781 21 A CB -0.161 18.852 19.000 0.023 0.000 1.020 21 A HN 0.684 nan 8.150 nan 0.000 0.494 22 I N -1.605 118.917 120.570 -0.080 0.000 2.910 22 I HA 0.934 5.106 4.170 0.004 0.000 0.310 22 I C -0.283 175.761 176.117 -0.122 0.000 1.043 22 I CA -0.776 60.423 61.300 -0.169 0.000 1.053 22 I CB 2.030 39.974 38.000 -0.092 0.000 1.242 22 I HN 0.914 nan 8.210 nan 0.000 0.452 23 H N -0.888 118.185 119.070 0.004 0.000 2.950 23 H HA 0.608 5.165 4.556 0.002 0.000 0.307 23 H C -1.492 173.838 175.328 0.003 0.000 1.403 23 H CA -0.991 55.059 56.048 0.003 0.000 1.145 23 H CB -0.057 29.707 29.762 0.003 0.000 1.844 23 H HN 0.588 nan 8.280 nan 0.000 0.515 24 D N 0.000 120.534 120.400 0.223 0.000 0.000 24 D HA 0.000 4.642 4.640 0.004 0.000 0.000 24 D CA 0.000 54.083 54.000 0.138 0.000 0.000 24 D CB 0.000 40.845 40.800 0.075 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000