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 2uw7_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 68.946 68.868 0.131 0.000 0.612 6 T N 0.556 115.170 114.554 0.101 0.000 2.777 6 T HA -0.065 4.286 4.350 0.002 0.000 0.266 6 T C 1.442 176.232 174.700 0.150 0.000 1.040 6 T CA 1.914 64.074 62.100 0.099 0.000 1.141 6 T CB -0.726 68.186 68.868 0.073 0.000 0.868 6 T HN 0.662 nan 8.240 nan 0.000 0.444 7 Y N 2.590 122.932 120.300 0.069 0.000 2.069 7 Y HA -0.238 4.313 4.550 0.001 0.000 0.278 7 Y C 2.557 178.536 175.900 0.133 0.000 1.175 7 Y CA 1.281 59.446 58.100 0.109 0.000 1.134 7 Y CB -0.912 37.589 38.460 0.069 0.000 0.965 7 Y HN 0.182 nan 8.280 nan 0.000 0.498 8 A N 0.043 122.836 122.820 -0.045 0.000 1.933 8 A HA -0.194 4.127 4.320 0.002 0.000 0.218 8 A C 1.956 179.470 177.584 -0.117 0.000 1.175 8 A CA 1.989 53.939 52.037 -0.146 0.000 0.628 8 A CB -0.808 18.198 19.000 0.010 0.000 0.814 8 A HN 0.615 nan 8.150 nan 0.000 0.444 9 D N -1.173 119.212 120.400 -0.024 0.000 2.117 9 D HA -0.100 4.541 4.640 0.002 0.000 0.198 9 D C 1.632 177.932 176.300 -0.000 0.000 0.982 9 D CA 1.095 55.092 54.000 -0.005 0.000 0.828 9 D CB -0.476 40.345 40.800 0.035 0.000 0.967 9 D HN 0.427 nan 8.370 nan 0.000 0.464 10 F N 1.923 121.806 119.950 -0.112 0.000 2.069 10 F HA -0.203 4.325 4.527 0.001 0.000 0.298 10 F C 2.111 177.817 175.800 -0.156 0.000 1.113 10 F CA 1.115 59.049 58.000 -0.109 0.000 1.214 10 F CB -0.246 38.706 39.000 -0.080 0.000 0.978 10 F HN -0.152 nan 8.300 nan 0.000 0.474 11 I N 0.596 120.950 120.570 -0.360 0.000 2.361 11 I HA -0.213 3.958 4.170 0.002 0.000 0.251 11 I C 2.583 178.497 176.117 -0.338 0.000 1.133 11 I CA 1.421 62.449 61.300 -0.454 0.000 1.413 11 I CB -2.155 35.524 38.000 -0.536 0.000 1.073 11 I HN 0.260 nan 8.210 nan 0.000 0.424 12 A N 0.540 123.209 122.820 -0.250 0.000 2.119 12 A HA -0.025 4.297 4.320 0.002 0.000 0.216 12 A C 1.572 179.054 177.584 -0.169 0.000 1.152 12 A CA 0.648 52.582 52.037 -0.171 0.000 0.708 12 A CB -0.476 18.456 19.000 -0.113 0.000 0.805 12 A HN 0.519 nan 8.150 nan 0.000 0.460 13 S N -1.049 114.517 115.700 -0.223 0.000 2.600 13 S HA 0.401 4.872 4.470 0.002 0.000 0.265 13 S C 1.104 175.585 174.600 -0.199 0.000 1.325 13 S CA 0.044 58.133 58.200 -0.184 0.000 1.002 13 S CB 1.182 64.283 63.200 -0.164 0.000 0.921 13 S HN 0.562 nan 8.310 nan 0.000 0.554 14 G N 0.085 108.808 108.800 -0.130 0.000 3.124 14 G HA2 0.144 4.105 3.960 0.002 0.000 0.212 14 G HA3 0.144 4.105 3.960 0.002 0.000 0.212 14 G C 0.647 175.481 174.900 -0.110 0.000 1.181 14 G CA -0.484 44.551 45.100 -0.108 0.000 0.803 14 G HN 0.712 nan 8.290 nan 0.000 0.529 15 R N 0.207 120.614 120.500 -0.154 0.000 2.834 15 R HA 0.128 4.469 4.340 0.002 0.000 0.362 15 R C 1.222 177.420 176.300 -0.169 0.000 1.147 15 R CA 0.300 56.340 56.100 -0.100 0.000 1.125 15 R CB 0.336 30.633 30.300 -0.005 0.000 1.361 15 R HN 0.271 nan 8.270 nan 0.000 0.598 16 T N -3.757 110.622 114.554 -0.293 0.000 3.060 16 T HA 0.151 4.502 4.350 0.002 0.000 0.249 16 T C 1.073 175.731 174.700 -0.069 0.000 1.079 16 T CA 0.057 61.971 62.100 -0.310 0.000 1.013 16 T CB 0.716 69.312 68.868 -0.454 0.000 0.975 16 T HN 0.225 nan 8.240 nan 0.000 0.518 17 G N 0.834 109.601 108.800 -0.054 0.000 2.568 17 G HA2 0.534 4.496 3.960 0.002 0.000 0.293 17 G HA3 0.534 4.496 3.960 0.002 0.000 0.293 17 G C -0.596 174.309 174.900 0.010 0.000 1.347 17 G CA -1.344 43.746 45.100 -0.017 0.000 1.039 17 G HN 0.340 nan 8.290 nan 0.000 0.523 18 R N 0.137 120.642 120.500 0.008 0.000 2.484 18 R HA 0.129 4.471 4.340 0.002 0.000 0.293 18 R C -0.103 176.203 176.300 0.009 0.000 1.023 18 R CA 0.304 56.412 56.100 0.014 0.000 1.037 18 R CB 0.515 30.821 30.300 0.010 0.000 0.951 18 R HN 0.325 nan 8.270 nan 0.000 0.418 19 R N 2.371 122.881 120.500 0.016 0.000 2.254 19 R HA 0.176 4.518 4.340 0.002 0.000 0.318 19 R C -0.166 176.133 176.300 -0.003 0.000 1.031 19 R CA -0.663 55.442 56.100 0.009 0.000 0.905 19 R CB 0.768 31.081 30.300 0.021 0.000 1.050 19 R HN 0.476 nan 8.270 nan 0.000 0.456 20 N N 1.198 119.889 118.700 -0.015 0.000 2.530 20 N HA 0.165 4.906 4.740 0.002 0.000 0.277 20 N C -0.201 175.281 175.510 -0.046 0.000 1.168 20 N CA -0.120 52.913 53.050 -0.028 0.000 0.979 20 N CB 1.238 39.702 38.487 -0.038 0.000 1.141 20 N HN 0.620 nan 8.380 nan 0.000 0.459 21 A N 1.436 124.226 122.820 -0.050 0.000 2.406 21 A HA 0.363 4.684 4.320 0.002 0.000 0.243 21 A C 0.698 178.190 177.584 -0.154 0.000 1.082 21 A CA -0.370 51.627 52.037 -0.067 0.000 0.786 21 A CB -0.090 18.889 19.000 -0.035 0.000 1.029 21 A HN 0.750 nan 8.150 nan 0.000 0.495 22 I N -0.817 119.659 120.570 -0.157 0.000 2.924 22 I HA 0.783 4.954 4.170 0.002 0.000 0.316 22 I C 0.147 176.122 176.117 -0.237 0.000 1.014 22 I CA -0.811 60.329 61.300 -0.267 0.000 1.106 22 I CB 1.625 39.547 38.000 -0.130 0.000 1.311 22 I HN 0.935 nan 8.210 nan 0.000 0.502 23 H N 0.246 119.319 119.070 0.004 0.000 3.318 23 H HA 0.512 5.069 4.556 0.002 0.000 0.291 23 H C -1.466 173.864 175.328 0.003 0.000 1.628 23 H CA -0.942 55.108 56.048 0.003 0.000 1.202 23 H CB 0.406 30.169 29.762 0.003 0.000 1.802 23 H HN 0.549 nan 8.280 nan 0.000 0.671 24 D N 0.000 120.537 120.400 0.228 0.000 0.000 24 D HA 0.000 4.641 4.640 0.002 0.000 0.000 24 D CA 0.000 54.078 54.000 0.131 0.000 0.000 24 D CB 0.000 40.834 40.800 0.056 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000