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 1xha_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 0.000 174.751 174.700 0.086 0.000 1.109 5 T CA 0.000 62.146 62.100 0.077 0.000 1.349 5 T CB 0.000 68.939 68.868 0.118 0.000 0.612 6 T N 0.398 115.010 114.554 0.097 0.000 2.867 6 T HA -0.043 4.307 4.350 0.000 0.000 0.268 6 T C 1.348 176.139 174.700 0.152 0.000 1.057 6 T CA 1.822 63.982 62.100 0.099 0.000 1.136 6 T CB -0.583 68.329 68.868 0.073 0.000 0.874 6 T HN 0.647 nan 8.240 nan 0.000 0.466 7 Y N 1.914 122.255 120.300 0.069 0.000 2.314 7 Y HA 0.193 4.742 4.550 -0.000 0.000 0.293 7 Y C 2.358 178.338 175.900 0.132 0.000 1.129 7 Y CA 0.528 58.692 58.100 0.108 0.000 1.201 7 Y CB -0.558 37.942 38.460 0.067 0.000 0.999 7 Y HN 0.155 nan 8.280 nan 0.000 0.541 8 A N 0.177 122.918 122.820 -0.132 0.000 1.897 8 A HA -0.102 4.218 4.320 0.000 0.000 0.215 8 A C 1.871 179.377 177.584 -0.131 0.000 1.181 8 A CA 1.583 53.493 52.037 -0.211 0.000 0.620 8 A CB -0.719 18.248 19.000 -0.055 0.000 0.821 8 A HN 0.483 nan 8.150 nan 0.000 0.443 9 D N -0.761 119.621 120.400 -0.030 0.000 2.123 9 D HA -0.166 4.474 4.640 0.000 0.000 0.196 9 D C 1.550 177.860 176.300 0.016 0.000 0.992 9 D CA 1.300 55.300 54.000 0.001 0.000 0.833 9 D CB -0.445 40.380 40.800 0.041 0.000 0.954 9 D HN 0.452 nan 8.370 nan 0.000 0.455 10 F N 1.212 121.097 119.950 -0.107 0.000 2.113 10 F HA -0.124 4.403 4.527 0.000 0.000 0.297 10 F C 2.068 177.788 175.800 -0.134 0.000 1.103 10 F CA 0.844 58.788 58.000 -0.092 0.000 1.248 10 F CB -0.090 38.881 39.000 -0.048 0.000 0.999 10 F HN -0.156 nan 8.300 nan 0.000 0.475 11 I N 0.551 120.926 120.570 -0.325 0.000 2.394 11 I HA -0.166 4.005 4.170 0.000 0.000 0.251 11 I C 2.502 178.439 176.117 -0.300 0.000 1.136 11 I CA 1.389 62.453 61.300 -0.392 0.000 1.425 11 I CB -2.057 35.667 38.000 -0.461 0.000 1.079 11 I HN 0.218 nan 8.210 nan 0.000 0.425 12 A N 0.463 123.146 122.820 -0.230 0.000 2.235 12 A HA 0.027 4.347 4.320 0.000 0.000 0.208 12 A C 1.540 179.031 177.584 -0.155 0.000 1.172 12 A CA 0.550 52.491 52.037 -0.160 0.000 0.786 12 A CB -0.447 18.487 19.000 -0.109 0.000 0.804 12 A HN 0.510 nan 8.150 nan 0.000 0.479 13 S N -1.486 114.086 115.700 -0.213 0.000 2.686 13 S HA 0.499 4.969 4.470 0.000 0.000 0.270 13 S C 0.949 175.431 174.600 -0.197 0.000 1.194 13 S CA 0.063 58.156 58.200 -0.178 0.000 0.990 13 S CB 1.168 64.269 63.200 -0.164 0.000 1.029 13 S HN 0.530 nan 8.310 nan 0.000 0.560 14 G N -0.660 108.058 108.800 -0.138 0.000 3.502 14 G HA2 0.237 4.197 3.960 0.000 0.000 0.267 14 G HA3 0.237 4.197 3.960 0.000 0.000 0.267 14 G C 0.599 175.434 174.900 -0.108 0.000 1.090 14 G CA -0.579 44.452 45.100 -0.114 0.000 0.795 14 G HN 0.592 nan 8.290 nan 0.000 0.535 15 R N 0.531 120.939 120.500 -0.153 0.000 2.586 15 R HA 0.086 4.426 4.340 0.000 0.000 0.336 15 R C 1.639 177.856 176.300 -0.138 0.000 1.060 15 R CA 0.565 56.619 56.100 -0.077 0.000 1.079 15 R CB 0.350 30.674 30.300 0.039 0.000 1.317 15 R HN 0.347 nan 8.270 nan 0.000 0.568 16 T N -3.321 111.050 114.554 -0.306 0.000 3.057 16 T HA 0.097 4.447 4.350 0.000 0.000 0.254 16 T C 1.141 175.804 174.700 -0.061 0.000 1.094 16 T CA 0.153 62.078 62.100 -0.292 0.000 1.088 16 T CB 0.460 69.047 68.868 -0.469 0.000 0.934 16 T HN 0.152 nan 8.240 nan 0.000 0.497 17 G N 0.884 109.651 108.800 -0.054 0.000 2.621 17 G HA2 0.429 4.389 3.960 0.000 0.000 0.271 17 G HA3 0.429 4.389 3.960 0.000 0.000 0.271 17 G C -0.435 174.475 174.900 0.017 0.000 1.236 17 G CA -1.139 43.952 45.100 -0.015 0.000 0.958 17 G HN 0.524 nan 8.290 nan 0.000 0.512 18 R N -0.209 120.301 120.500 0.017 0.000 2.504 18 R HA 0.057 4.398 4.340 0.000 0.000 0.291 18 R C 0.142 176.455 176.300 0.022 0.000 0.974 18 R CA 0.537 56.650 56.100 0.023 0.000 1.077 18 R CB 0.152 30.462 30.300 0.015 0.000 0.926 18 R HN 0.421 nan 8.270 nan 0.000 0.407 19 R N 3.127 123.645 120.500 0.030 0.000 2.407 19 R HA 0.261 4.602 4.340 0.000 0.000 0.303 19 R C -0.613 175.701 176.300 0.024 0.000 0.981 19 R CA -0.915 55.203 56.100 0.030 0.000 0.905 19 R CB 1.202 31.529 30.300 0.044 0.000 1.099 19 R HN 0.551 nan 8.270 nan 0.000 0.459 20 N N 1.073 119.785 118.700 0.021 0.000 2.479 20 N HA 0.264 5.004 4.740 0.000 0.000 0.285 20 N C -0.365 175.158 175.510 0.022 0.000 1.075 20 N CA -0.278 52.783 53.050 0.018 0.000 0.967 20 N CB 1.697 40.194 38.487 0.016 0.000 1.137 20 N HN 0.653 nan 8.380 nan 0.000 0.472 21 A N 1.639 124.471 122.820 0.020 0.000 2.386 21 A HA 0.447 4.767 4.320 0.000 0.000 0.246 21 A C 0.535 178.141 177.584 0.035 0.000 1.089 21 A CA -0.203 51.849 52.037 0.025 0.000 0.790 21 A CB -0.167 18.843 19.000 0.016 0.000 1.042 21 A HN 0.739 nan 8.150 nan 0.000 0.497 22 I N -2.765 117.835 120.570 0.050 0.000 3.100 22 I HA 0.494 4.664 4.170 0.000 0.000 0.312 22 I C 0.276 176.475 176.117 0.138 0.000 1.063 22 I CA -0.598 60.746 61.300 0.072 0.000 1.031 22 I CB 1.723 39.755 38.000 0.053 0.000 1.243 22 I HN 0.733 nan 8.210 nan 0.000 0.483 23 H N 2.329 121.402 119.070 0.005 0.000 2.624 23 H HA 0.150 4.706 4.556 0.000 0.000 0.233 23 H C -0.979 174.351 175.328 0.004 0.000 1.376 23 H CA -0.450 55.600 56.048 0.004 0.000 1.137 23 H CB 0.083 29.847 29.762 0.003 0.000 1.867 23 H HN 0.997 nan 8.280 nan 0.000 0.547 24 D N 0.000 120.393 120.400 -0.012 0.000 0.000 24 D HA 0.000 4.640 4.640 0.000 0.000 0.000 24 D CA 0.000 53.967 54.000 -0.055 0.000 0.000 24 D CB 0.000 40.742 40.800 -0.097 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000