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 2jdt_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 0.000 174.756 174.700 0.093 0.000 1.109 5 T CA 0.000 62.151 62.100 0.086 0.000 1.349 5 T CB 0.000 68.945 68.868 0.128 0.000 0.612 6 T N 0.356 114.970 114.554 0.100 0.000 2.777 6 T HA -0.040 4.312 4.350 0.003 0.000 0.266 6 T C 1.429 176.218 174.700 0.147 0.000 1.040 6 T CA 1.852 64.010 62.100 0.097 0.000 1.141 6 T CB -0.667 68.242 68.868 0.069 0.000 0.868 6 T HN 0.648 nan 8.240 nan 0.000 0.444 7 Y N 2.441 122.783 120.300 0.069 0.000 2.128 7 Y HA -0.113 4.438 4.550 0.002 0.000 0.284 7 Y C 2.504 178.485 175.900 0.135 0.000 1.154 7 Y CA 1.044 59.212 58.100 0.113 0.000 1.149 7 Y CB -0.771 37.733 38.460 0.073 0.000 0.976 7 Y HN 0.172 nan 8.280 nan 0.000 0.505 8 A N 0.321 123.138 122.820 -0.006 0.000 1.908 8 A HA -0.208 4.114 4.320 0.003 0.000 0.218 8 A C 1.976 179.494 177.584 -0.111 0.000 1.181 8 A CA 2.049 54.019 52.037 -0.113 0.000 0.627 8 A CB -0.896 18.120 19.000 0.027 0.000 0.818 8 A HN 0.587 nan 8.150 nan 0.000 0.445 9 D N -1.207 119.182 120.400 -0.017 0.000 2.117 9 D HA -0.121 4.521 4.640 0.003 0.000 0.197 9 D C 1.630 177.937 176.300 0.012 0.000 0.987 9 D CA 1.180 55.181 54.000 0.002 0.000 0.829 9 D CB -0.432 40.391 40.800 0.039 0.000 0.961 9 D HN 0.445 nan 8.370 nan 0.000 0.460 10 F N 1.700 121.578 119.950 -0.119 0.000 2.102 10 F HA -0.167 4.362 4.527 0.002 0.000 0.298 10 F C 2.105 177.804 175.800 -0.168 0.000 1.105 10 F CA 0.995 58.924 58.000 -0.119 0.000 1.239 10 F CB -0.190 38.754 39.000 -0.092 0.000 0.991 10 F HN -0.154 nan 8.300 nan 0.000 0.474 11 I N 0.501 120.841 120.570 -0.383 0.000 2.493 11 I HA -0.181 3.991 4.170 0.003 0.000 0.254 11 I C 2.516 178.428 176.117 -0.342 0.000 1.160 11 I CA 1.349 62.364 61.300 -0.476 0.000 1.445 11 I CB -2.006 35.678 38.000 -0.525 0.000 1.086 11 I HN 0.250 nan 8.210 nan 0.000 0.433 12 A N 0.510 123.179 122.820 -0.252 0.000 2.119 12 A HA -0.017 4.305 4.320 0.003 0.000 0.216 12 A C 1.548 179.030 177.584 -0.169 0.000 1.152 12 A CA 0.574 52.508 52.037 -0.170 0.000 0.708 12 A CB -0.435 18.499 19.000 -0.111 0.000 0.805 12 A HN 0.505 nan 8.150 nan 0.000 0.460 13 S N -1.010 114.556 115.700 -0.224 0.000 2.600 13 S HA 0.395 4.867 4.470 0.003 0.000 0.265 13 S C 1.103 175.583 174.600 -0.200 0.000 1.325 13 S CA 0.046 58.135 58.200 -0.185 0.000 1.002 13 S CB 1.188 64.287 63.200 -0.169 0.000 0.921 13 S HN 0.558 nan 8.310 nan 0.000 0.554 14 G N 0.123 108.845 108.800 -0.129 0.000 3.124 14 G HA2 0.138 4.100 3.960 0.003 0.000 0.212 14 G HA3 0.138 4.100 3.960 0.003 0.000 0.212 14 G C 0.660 175.495 174.900 -0.109 0.000 1.181 14 G CA -0.497 44.538 45.100 -0.110 0.000 0.803 14 G HN 0.721 nan 8.290 nan 0.000 0.529 15 R N 0.186 120.598 120.500 -0.147 0.000 2.776 15 R HA 0.140 4.482 4.340 0.003 0.000 0.391 15 R C 1.372 177.586 176.300 -0.143 0.000 1.116 15 R CA 0.366 56.414 56.100 -0.086 0.000 1.056 15 R CB 0.363 30.669 30.300 0.010 0.000 1.369 15 R HN 0.258 nan 8.270 nan 0.000 0.590 16 T N -3.769 110.608 114.554 -0.294 0.000 3.044 16 T HA 0.143 4.494 4.350 0.003 0.000 0.250 16 T C 1.070 175.727 174.700 -0.071 0.000 1.081 16 T CA 0.095 62.004 62.100 -0.319 0.000 1.040 16 T CB 0.623 69.149 68.868 -0.569 0.000 0.962 16 T HN 0.217 nan 8.240 nan 0.000 0.506 17 G N 0.892 109.658 108.800 -0.057 0.000 2.525 17 G HA2 0.506 4.468 3.960 0.003 0.000 0.287 17 G HA3 0.506 4.468 3.960 0.003 0.000 0.287 17 G C -0.542 174.367 174.900 0.015 0.000 1.350 17 G CA -1.259 43.832 45.100 -0.016 0.000 1.039 17 G HN 0.413 nan 8.290 nan 0.000 0.513 18 R N 0.002 120.512 120.500 0.015 0.000 2.502 18 R HA 0.083 4.425 4.340 0.003 0.000 0.292 18 R C 0.001 176.312 176.300 0.019 0.000 0.998 18 R CA 0.430 56.543 56.100 0.022 0.000 1.056 18 R CB 0.416 30.726 30.300 0.017 0.000 0.939 18 R HN 0.348 nan 8.270 nan 0.000 0.411 19 R N 2.537 123.054 120.500 0.028 0.000 2.254 19 R HA 0.159 4.501 4.340 0.003 0.000 0.318 19 R C -0.233 176.078 176.300 0.018 0.000 1.031 19 R CA -0.734 55.381 56.100 0.024 0.000 0.905 19 R CB 0.737 31.060 30.300 0.037 0.000 1.050 19 R HN 0.491 nan 8.270 nan 0.000 0.456 20 N N 1.482 120.187 118.700 0.010 0.000 2.518 20 N HA 0.081 4.823 4.740 0.003 0.000 0.266 20 N C -0.132 175.383 175.510 0.008 0.000 1.196 20 N CA -0.008 53.046 53.050 0.007 0.000 0.947 20 N CB 0.978 39.461 38.487 -0.006 0.000 1.098 20 N HN 0.624 nan 8.380 nan 0.000 0.450 21 A N 1.435 124.266 122.820 0.019 0.000 2.466 21 A HA 0.363 4.685 4.320 0.003 0.000 0.238 21 A C 0.415 178.003 177.584 0.005 0.000 1.074 21 A CA -0.179 51.876 52.037 0.029 0.000 0.774 21 A CB -0.301 18.734 19.000 0.059 0.000 1.015 21 A HN 0.697 nan 8.150 nan 0.000 0.498 22 I N -0.554 120.019 120.570 0.005 0.000 2.693 22 I HA 0.793 4.965 4.170 0.003 0.000 0.303 22 I C -0.098 176.027 176.117 0.013 0.000 1.025 22 I CA -0.471 60.796 61.300 -0.054 0.000 1.086 22 I CB 2.041 40.017 38.000 -0.041 0.000 1.268 22 I HN 0.836 nan 8.210 nan 0.000 0.440 23 H N 0.977 120.050 119.070 0.004 0.000 3.037 23 H HA 0.458 5.015 4.556 0.002 0.000 0.355 23 H C -1.601 173.728 175.328 0.003 0.000 1.263 23 H CA -0.806 55.244 56.048 0.004 0.000 1.129 23 H CB 1.446 31.210 29.762 0.003 0.000 1.861 23 H HN 0.821 nan 8.280 nan 0.000 0.546 24 D N 0.000 120.504 120.400 0.174 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.065 54.000 0.108 0.000 0.000 24 D CB 0.000 40.843 40.800 0.071 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000