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 2uvz_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 0.000 174.759 174.700 0.098 0.000 1.109 5 T CA 0.000 62.153 62.100 0.089 0.000 1.349 5 T CB 0.000 68.946 68.868 0.131 0.000 0.612 6 T N 0.662 115.277 114.554 0.102 0.000 2.746 6 T HA -0.071 4.280 4.350 0.003 0.000 0.267 6 T C 1.417 176.210 174.700 0.154 0.000 1.039 6 T CA 1.970 64.131 62.100 0.101 0.000 1.142 6 T CB -0.695 68.217 68.868 0.074 0.000 0.866 6 T HN 0.665 nan 8.240 nan 0.000 0.444 7 Y N 2.423 122.766 120.300 0.072 0.000 2.114 7 Y HA -0.147 4.404 4.550 0.001 0.000 0.282 7 Y C 2.543 178.525 175.900 0.137 0.000 1.165 7 Y CA 1.130 59.299 58.100 0.115 0.000 1.148 7 Y CB -0.823 37.682 38.460 0.074 0.000 0.972 7 Y HN 0.176 nan 8.280 nan 0.000 0.504 8 A N 0.189 123.020 122.820 0.018 0.000 1.940 8 A HA -0.206 4.116 4.320 0.003 0.000 0.219 8 A C 1.947 179.472 177.584 -0.098 0.000 1.176 8 A CA 2.047 54.030 52.037 -0.090 0.000 0.631 8 A CB -0.847 18.177 19.000 0.040 0.000 0.814 8 A HN 0.596 nan 8.150 nan 0.000 0.446 9 D N -1.241 119.152 120.400 -0.013 0.000 2.117 9 D HA -0.104 4.538 4.640 0.003 0.000 0.198 9 D C 1.618 177.920 176.300 0.005 0.000 0.982 9 D CA 1.126 55.127 54.000 0.001 0.000 0.828 9 D CB -0.430 40.393 40.800 0.039 0.000 0.967 9 D HN 0.455 nan 8.370 nan 0.000 0.464 10 F N 1.780 121.659 119.950 -0.118 0.000 2.075 10 F HA -0.161 4.367 4.527 0.002 0.000 0.297 10 F C 2.097 177.796 175.800 -0.169 0.000 1.113 10 F CA 1.026 58.954 58.000 -0.119 0.000 1.218 10 F CB -0.235 38.707 39.000 -0.097 0.000 0.984 10 F HN -0.165 nan 8.300 nan 0.000 0.472 11 I N 0.671 121.001 120.570 -0.400 0.000 2.361 11 I HA -0.216 3.956 4.170 0.003 0.000 0.251 11 I C 2.511 178.418 176.117 -0.350 0.000 1.133 11 I CA 1.422 62.428 61.300 -0.490 0.000 1.413 11 I CB -2.005 35.674 38.000 -0.536 0.000 1.073 11 I HN 0.271 nan 8.210 nan 0.000 0.424 12 A N 0.524 123.193 122.820 -0.252 0.000 2.167 12 A HA -0.002 4.319 4.320 0.003 0.000 0.214 12 A C 1.494 178.976 177.584 -0.168 0.000 1.151 12 A CA 0.520 52.455 52.037 -0.170 0.000 0.735 12 A CB -0.423 18.512 19.000 -0.108 0.000 0.802 12 A HN 0.512 nan 8.150 nan 0.000 0.467 13 S N -1.287 114.276 115.700 -0.228 0.000 2.614 13 S HA 0.442 4.913 4.470 0.003 0.000 0.265 13 S C 1.055 175.536 174.600 -0.198 0.000 1.303 13 S CA 0.027 58.117 58.200 -0.184 0.000 1.000 13 S CB 1.285 64.387 63.200 -0.163 0.000 0.935 13 S HN 0.516 nan 8.310 nan 0.000 0.551 14 G N -0.127 108.596 108.800 -0.127 0.000 3.181 14 G HA2 0.167 4.129 3.960 0.003 0.000 0.219 14 G HA3 0.167 4.129 3.960 0.003 0.000 0.219 14 G C 0.614 175.453 174.900 -0.101 0.000 1.182 14 G CA -0.528 44.508 45.100 -0.105 0.000 0.791 14 G HN 0.703 nan 8.290 nan 0.000 0.537 15 R N 0.164 120.582 120.500 -0.136 0.000 2.734 15 R HA 0.125 4.467 4.340 0.003 0.000 0.395 15 R C 1.306 177.532 176.300 -0.123 0.000 1.096 15 R CA 0.339 56.394 56.100 -0.075 0.000 1.071 15 R CB 0.345 30.650 30.300 0.009 0.000 1.348 15 R HN 0.271 nan 8.270 nan 0.000 0.600 16 T N -3.717 110.673 114.554 -0.274 0.000 3.044 16 T HA 0.137 4.489 4.350 0.003 0.000 0.250 16 T C 1.123 175.785 174.700 -0.063 0.000 1.081 16 T CA 0.096 62.019 62.100 -0.296 0.000 1.040 16 T CB 0.631 69.188 68.868 -0.520 0.000 0.962 16 T HN 0.212 nan 8.240 nan 0.000 0.506 17 G N 1.019 109.788 108.800 -0.052 0.000 2.525 17 G HA2 0.499 4.461 3.960 0.003 0.000 0.287 17 G HA3 0.499 4.461 3.960 0.003 0.000 0.287 17 G C -0.486 174.425 174.900 0.019 0.000 1.350 17 G CA -1.253 43.840 45.100 -0.012 0.000 1.039 17 G HN 0.396 nan 8.290 nan 0.000 0.513 18 R N -0.065 120.447 120.500 0.019 0.000 2.522 18 R HA 0.152 4.494 4.340 0.003 0.000 0.284 18 R C -0.061 176.254 176.300 0.025 0.000 1.032 18 R CA 0.270 56.386 56.100 0.027 0.000 1.049 18 R CB 0.569 30.882 30.300 0.021 0.000 0.956 18 R HN 0.351 nan 8.270 nan 0.000 0.422 19 R N 2.280 122.800 120.500 0.034 0.000 2.312 19 R HA 0.186 4.528 4.340 0.003 0.000 0.311 19 R C -0.192 176.125 176.300 0.029 0.000 1.004 19 R CA -0.680 55.438 56.100 0.031 0.000 0.902 19 R CB 0.787 31.112 30.300 0.041 0.000 1.073 19 R HN 0.492 nan 8.270 nan 0.000 0.457 20 N N 1.161 119.876 118.700 0.026 0.000 2.513 20 N HA 0.169 4.910 4.740 0.003 0.000 0.274 20 N C -0.222 175.310 175.510 0.037 0.000 1.189 20 N CA -0.165 52.904 53.050 0.033 0.000 0.975 20 N CB 1.188 39.695 38.487 0.032 0.000 1.157 20 N HN 0.619 nan 8.380 nan 0.000 0.465 21 A N 0.998 123.852 122.820 0.056 0.000 2.425 21 A HA 0.373 4.695 4.320 0.003 0.000 0.242 21 A C 0.407 178.039 177.584 0.080 0.000 1.077 21 A CA -0.160 51.920 52.037 0.072 0.000 0.781 21 A CB -0.267 18.789 19.000 0.093 0.000 1.020 21 A HN 0.653 nan 8.150 nan 0.000 0.494 22 I N -1.527 119.071 120.570 0.047 0.000 2.947 22 I HA 0.928 5.100 4.170 0.003 0.000 0.314 22 I C -0.119 176.016 176.117 0.029 0.000 1.028 22 I CA -0.800 60.466 61.300 -0.057 0.000 1.077 22 I CB 1.735 39.689 38.000 -0.077 0.000 1.274 22 I HN 0.937 nan 8.210 nan 0.000 0.485 23 H N -1.712 117.360 119.070 0.004 0.000 2.935 23 H HA 0.502 5.059 4.556 0.002 0.000 0.297 23 H C -1.589 173.741 175.328 0.003 0.000 1.423 23 H CA -1.047 55.003 56.048 0.003 0.000 1.161 23 H CB 0.120 29.884 29.762 0.003 0.000 1.841 23 H HN 0.572 nan 8.280 nan 0.000 0.506 24 D N 0.000 120.487 120.400 0.145 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.053 54.000 0.088 0.000 0.000 24 D CB 0.000 40.841 40.800 0.068 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000