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 2uw5_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 0.000 174.754 174.700 0.090 0.000 1.109 5 T CA 0.000 62.149 62.100 0.082 0.000 1.349 5 T CB 0.000 68.940 68.868 0.119 0.000 0.612 6 T N 0.433 115.046 114.554 0.098 0.000 2.777 6 T HA -0.046 4.305 4.350 0.001 0.000 0.266 6 T C 1.425 176.212 174.700 0.145 0.000 1.040 6 T CA 1.874 64.032 62.100 0.097 0.000 1.141 6 T CB -0.674 68.236 68.868 0.071 0.000 0.868 6 T HN 0.648 nan 8.240 nan 0.000 0.444 7 Y N 2.428 122.766 120.300 0.064 0.000 2.165 7 Y HA -0.130 4.420 4.550 -0.000 0.000 0.286 7 Y C 2.492 178.477 175.900 0.141 0.000 1.155 7 Y CA 1.031 59.192 58.100 0.103 0.000 1.164 7 Y CB -0.769 37.728 38.460 0.063 0.000 0.978 7 Y HN 0.175 nan 8.280 nan 0.000 0.513 8 A N 0.122 122.920 122.820 -0.037 0.000 1.933 8 A HA -0.174 4.147 4.320 0.001 0.000 0.218 8 A C 1.936 179.454 177.584 -0.110 0.000 1.175 8 A CA 1.914 53.872 52.037 -0.131 0.000 0.628 8 A CB -0.783 18.227 19.000 0.015 0.000 0.814 8 A HN 0.569 nan 8.150 nan 0.000 0.444 9 D N -1.151 119.237 120.400 -0.020 0.000 2.144 9 D HA -0.105 4.536 4.640 0.001 0.000 0.200 9 D C 1.601 177.904 176.300 0.005 0.000 0.978 9 D CA 1.077 55.076 54.000 -0.002 0.000 0.833 9 D CB -0.420 40.401 40.800 0.035 0.000 0.961 9 D HN 0.457 nan 8.370 nan 0.000 0.470 10 F N 1.816 121.696 119.950 -0.117 0.000 2.075 10 F HA -0.176 4.352 4.527 0.001 0.000 0.297 10 F C 2.094 177.800 175.800 -0.156 0.000 1.113 10 F CA 1.105 59.038 58.000 -0.112 0.000 1.218 10 F CB -0.215 38.733 39.000 -0.087 0.000 0.984 10 F HN -0.171 nan 8.300 nan 0.000 0.472 11 I N 0.716 121.083 120.570 -0.338 0.000 2.454 11 I HA -0.216 3.955 4.170 0.001 0.000 0.254 11 I C 2.505 178.434 176.117 -0.313 0.000 1.156 11 I CA 1.418 62.465 61.300 -0.422 0.000 1.433 11 I CB -2.102 35.626 38.000 -0.453 0.000 1.082 11 I HN 0.291 nan 8.210 nan 0.000 0.432 12 A N 0.482 123.162 122.820 -0.232 0.000 2.169 12 A HA 0.008 4.329 4.320 0.001 0.000 0.212 12 A C 1.515 179.003 177.584 -0.159 0.000 1.153 12 A CA 0.491 52.433 52.037 -0.159 0.000 0.756 12 A CB -0.384 18.554 19.000 -0.104 0.000 0.813 12 A HN 0.502 nan 8.150 nan 0.000 0.471 13 S N -1.024 114.548 115.700 -0.214 0.000 2.600 13 S HA 0.415 4.886 4.470 0.001 0.000 0.265 13 S C 1.025 175.503 174.600 -0.202 0.000 1.325 13 S CA 0.065 58.155 58.200 -0.184 0.000 1.002 13 S CB 1.237 64.328 63.200 -0.181 0.000 0.921 13 S HN 0.551 nan 8.310 nan 0.000 0.554 14 G N 0.078 108.797 108.800 -0.134 0.000 3.262 14 G HA2 0.202 4.163 3.960 0.001 0.000 0.228 14 G HA3 0.202 4.163 3.960 0.001 0.000 0.228 14 G C 0.565 175.397 174.900 -0.113 0.000 1.197 14 G CA -0.590 44.442 45.100 -0.112 0.000 0.819 14 G HN 0.710 nan 8.290 nan 0.000 0.531 15 R N 0.110 120.512 120.500 -0.164 0.000 2.734 15 R HA 0.122 4.462 4.340 0.001 0.000 0.395 15 R C 1.289 177.476 176.300 -0.188 0.000 1.096 15 R CA 0.328 56.362 56.100 -0.110 0.000 1.071 15 R CB 0.320 30.608 30.300 -0.020 0.000 1.348 15 R HN 0.275 nan 8.270 nan 0.000 0.600 16 T N -3.645 110.712 114.554 -0.328 0.000 3.037 16 T HA 0.125 4.476 4.350 0.001 0.000 0.251 16 T C 1.182 175.836 174.700 -0.077 0.000 1.079 16 T CA 0.176 62.073 62.100 -0.338 0.000 1.067 16 T CB 0.563 69.115 68.868 -0.527 0.000 0.948 16 T HN 0.217 nan 8.240 nan 0.000 0.496 17 G N 1.096 109.856 108.800 -0.068 0.000 2.588 17 G HA2 0.464 4.425 3.960 0.001 0.000 0.278 17 G HA3 0.464 4.425 3.960 0.001 0.000 0.278 17 G C -0.420 174.486 174.900 0.009 0.000 1.307 17 G CA -1.167 43.921 45.100 -0.021 0.000 1.016 17 G HN 0.405 nan 8.290 nan 0.000 0.503 18 R N -0.203 120.304 120.500 0.012 0.000 2.522 18 R HA 0.125 4.466 4.340 0.001 0.000 0.284 18 R C -0.082 176.228 176.300 0.017 0.000 1.032 18 R CA 0.330 56.441 56.100 0.019 0.000 1.049 18 R CB 0.529 30.837 30.300 0.012 0.000 0.956 18 R HN 0.352 nan 8.270 nan 0.000 0.422 19 R N 2.526 123.042 120.500 0.026 0.000 2.207 19 R HA 0.166 4.507 4.340 0.001 0.000 0.334 19 R C -0.337 175.975 176.300 0.019 0.000 1.013 19 R CA -0.706 55.410 56.100 0.026 0.000 0.858 19 R CB 0.724 31.048 30.300 0.040 0.000 1.094 19 R HN 0.488 nan 8.270 nan 0.000 0.457 20 N N 1.440 120.148 118.700 0.014 0.000 2.508 20 N HA 0.091 4.832 4.740 0.001 0.000 0.264 20 N C -0.057 175.462 175.510 0.015 0.000 1.216 20 N CA -0.005 53.049 53.050 0.007 0.000 0.943 20 N CB 0.811 39.301 38.487 0.005 0.000 1.113 20 N HN 0.617 nan 8.380 nan 0.000 0.447 21 A N 1.002 123.824 122.820 0.002 0.000 2.406 21 A HA 0.401 4.722 4.320 0.001 0.000 0.243 21 A C 0.464 178.075 177.584 0.045 0.000 1.082 21 A CA -0.274 51.771 52.037 0.013 0.000 0.786 21 A CB -0.224 18.770 19.000 -0.009 0.000 1.029 21 A HN 0.678 nan 8.150 nan 0.000 0.495 22 I N -1.890 118.732 120.570 0.087 0.000 2.947 22 I HA 0.759 4.930 4.170 0.001 0.000 0.314 22 I C 0.599 176.873 176.117 0.262 0.000 1.028 22 I CA -0.352 61.058 61.300 0.184 0.000 1.077 22 I CB 1.422 39.485 38.000 0.106 0.000 1.274 22 I HN 0.816 nan 8.210 nan 0.000 0.485 23 H N 0.348 119.420 119.070 0.004 0.000 2.859 23 H HA 0.409 4.966 4.556 0.002 0.000 0.125 23 H C -1.026 174.303 175.328 0.003 0.000 1.201 23 H CA 0.435 56.485 56.048 0.003 0.000 1.150 23 H CB -0.401 29.363 29.762 0.003 0.000 0.781 23 H HN 0.748 nan 8.280 nan 0.000 0.238 24 D N 0.000 119.992 120.400 -0.681 0.000 0.000 24 D HA 0.000 4.641 4.640 0.001 0.000 0.000 24 D CA 0.000 53.747 54.000 -0.422 0.000 0.000 24 D CB 0.000 40.684 40.800 -0.193 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000