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 2uw3_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 0.000 174.755 174.700 0.091 0.000 1.109 5 T CA 0.000 62.150 62.100 0.084 0.000 1.349 5 T CB 0.000 68.944 68.868 0.126 0.000 0.612 6 T N 0.558 115.171 114.554 0.097 0.000 2.708 6 T HA -0.068 4.284 4.350 0.003 0.000 0.266 6 T C 1.424 176.207 174.700 0.138 0.000 1.037 6 T CA 2.027 64.183 62.100 0.093 0.000 1.146 6 T CB -0.720 68.189 68.868 0.067 0.000 0.865 6 T HN 0.654 nan 8.240 nan 0.000 0.435 7 Y N 2.440 122.779 120.300 0.066 0.000 2.081 7 Y HA -0.205 4.346 4.550 0.002 0.000 0.280 7 Y C 2.535 178.517 175.900 0.136 0.000 1.163 7 Y CA 1.248 59.412 58.100 0.108 0.000 1.135 7 Y CB -0.900 37.601 38.460 0.068 0.000 0.970 7 Y HN 0.177 nan 8.280 nan 0.000 0.498 8 A N 0.155 122.953 122.820 -0.038 0.000 1.940 8 A HA -0.211 4.111 4.320 0.003 0.000 0.219 8 A C 1.964 179.477 177.584 -0.118 0.000 1.176 8 A CA 2.067 54.027 52.037 -0.128 0.000 0.631 8 A CB -0.858 18.157 19.000 0.026 0.000 0.814 8 A HN 0.616 nan 8.150 nan 0.000 0.446 9 D N -1.278 119.105 120.400 -0.028 0.000 2.144 9 D HA -0.098 4.544 4.640 0.003 0.000 0.200 9 D C 1.621 177.920 176.300 -0.001 0.000 0.978 9 D CA 1.078 55.073 54.000 -0.008 0.000 0.833 9 D CB -0.426 40.392 40.800 0.030 0.000 0.961 9 D HN 0.452 nan 8.370 nan 0.000 0.470 10 F N 1.935 121.807 119.950 -0.130 0.000 2.075 10 F HA -0.190 4.338 4.527 0.002 0.000 0.297 10 F C 2.098 177.794 175.800 -0.174 0.000 1.113 10 F CA 1.063 58.986 58.000 -0.128 0.000 1.218 10 F CB -0.254 38.682 39.000 -0.106 0.000 0.984 10 F HN -0.173 nan 8.300 nan 0.000 0.472 11 I N 0.773 121.102 120.570 -0.402 0.000 2.361 11 I HA -0.229 3.943 4.170 0.003 0.000 0.251 11 I C 2.538 178.455 176.117 -0.334 0.000 1.133 11 I CA 1.452 62.469 61.300 -0.471 0.000 1.413 11 I CB -2.203 35.495 38.000 -0.505 0.000 1.073 11 I HN 0.282 nan 8.210 nan 0.000 0.424 12 A N 0.392 123.065 122.820 -0.245 0.000 2.169 12 A HA 0.011 4.333 4.320 0.003 0.000 0.212 12 A C 1.545 179.032 177.584 -0.161 0.000 1.153 12 A CA 0.542 52.479 52.037 -0.166 0.000 0.756 12 A CB -0.417 18.519 19.000 -0.108 0.000 0.813 12 A HN 0.509 nan 8.150 nan 0.000 0.471 13 S N -1.160 114.412 115.700 -0.212 0.000 2.624 13 S HA 0.416 4.887 4.470 0.003 0.000 0.263 13 S C 1.117 175.605 174.600 -0.188 0.000 1.287 13 S CA 0.067 58.164 58.200 -0.172 0.000 0.990 13 S CB 1.146 64.253 63.200 -0.155 0.000 0.950 13 S HN 0.532 nan 8.310 nan 0.000 0.561 14 G N -0.276 108.449 108.800 -0.125 0.000 3.088 14 G HA2 0.160 4.122 3.960 0.003 0.000 0.212 14 G HA3 0.160 4.122 3.960 0.003 0.000 0.212 14 G C 0.652 175.487 174.900 -0.108 0.000 1.173 14 G CA -0.508 44.529 45.100 -0.106 0.000 0.779 14 G HN 0.706 nan 8.290 nan 0.000 0.540 15 R N 0.190 120.603 120.500 -0.145 0.000 2.776 15 R HA 0.138 4.480 4.340 0.003 0.000 0.391 15 R C 1.316 177.530 176.300 -0.143 0.000 1.116 15 R CA 0.348 56.395 56.100 -0.088 0.000 1.056 15 R CB 0.347 30.647 30.300 -0.000 0.000 1.369 15 R HN 0.255 nan 8.270 nan 0.000 0.590 16 T N -3.717 110.659 114.554 -0.296 0.000 3.060 16 T HA 0.145 4.497 4.350 0.003 0.000 0.249 16 T C 1.082 175.731 174.700 -0.085 0.000 1.079 16 T CA 0.043 61.944 62.100 -0.331 0.000 1.013 16 T CB 0.651 69.186 68.868 -0.555 0.000 0.975 16 T HN 0.213 nan 8.240 nan 0.000 0.518 17 G N 0.937 109.698 108.800 -0.065 0.000 2.543 17 G HA2 0.525 4.487 3.960 0.003 0.000 0.290 17 G HA3 0.525 4.487 3.960 0.003 0.000 0.290 17 G C -0.514 174.391 174.900 0.009 0.000 1.310 17 G CA -1.274 43.814 45.100 -0.021 0.000 1.025 17 G HN 0.401 nan 8.290 nan 0.000 0.502 18 R N -0.215 120.293 120.500 0.012 0.000 2.522 18 R HA 0.143 4.484 4.340 0.003 0.000 0.284 18 R C -0.032 176.278 176.300 0.016 0.000 1.032 18 R CA 0.370 56.482 56.100 0.020 0.000 1.049 18 R CB 0.500 30.810 30.300 0.016 0.000 0.956 18 R HN 0.356 nan 8.270 nan 0.000 0.422 19 R N 2.201 122.715 120.500 0.023 0.000 2.312 19 R HA 0.193 4.535 4.340 0.003 0.000 0.311 19 R C -0.312 175.995 176.300 0.011 0.000 1.004 19 R CA -0.717 55.393 56.100 0.017 0.000 0.902 19 R CB 0.860 31.175 30.300 0.027 0.000 1.073 19 R HN 0.496 nan 8.270 nan 0.000 0.457 20 N N 1.320 120.022 118.700 0.003 0.000 2.529 20 N HA 0.148 4.889 4.740 0.003 0.000 0.278 20 N C -0.233 175.270 175.510 -0.011 0.000 1.146 20 N CA -0.143 52.908 53.050 0.001 0.000 0.980 20 N CB 1.249 39.735 38.487 -0.002 0.000 1.124 20 N HN 0.632 nan 8.380 nan 0.000 0.458 21 A N 1.985 124.806 122.820 0.001 0.000 2.483 21 A HA 0.197 4.519 4.320 0.003 0.000 0.238 21 A C 0.819 178.362 177.584 -0.069 0.000 1.070 21 A CA -0.295 51.738 52.037 -0.006 0.000 0.770 21 A CB -0.017 19.003 19.000 0.034 0.000 1.008 21 A HN 0.689 nan 8.150 nan 0.000 0.497 22 I N 0.589 121.097 120.570 -0.103 0.000 3.062 22 I HA 0.692 4.864 4.170 0.003 0.000 0.318 22 I C -0.290 175.707 176.117 -0.201 0.000 1.026 22 I CA -0.313 60.836 61.300 -0.251 0.000 1.096 22 I CB 1.241 39.145 38.000 -0.161 0.000 1.348 22 I HN 0.892 nan 8.210 nan 0.000 0.543 23 H N 0.069 119.141 119.070 0.004 0.000 3.064 23 H HA 0.423 4.980 4.556 0.002 0.000 0.352 23 H C -1.432 173.897 175.328 0.003 0.000 1.260 23 H CA -0.732 55.317 56.048 0.003 0.000 1.160 23 H CB 1.193 30.956 29.762 0.003 0.000 1.879 23 H HN 0.592 nan 8.280 nan 0.000 0.544 24 D N 0.000 120.491 120.400 0.151 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.060 54.000 0.100 0.000 0.000 24 D CB 0.000 40.834 40.800 0.057 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000