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 2ab9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GYKTSISTIT IEDNGRcTKS IPPIcFPDGR P 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 1 G C 0.000 174.912 174.900 0.019 0.000 0.946 1 G CA 0.000 45.133 45.100 0.054 0.000 0.502 2 Y N 2.097 122.370 120.300 -0.045 0.000 2.496 2 Y HA -0.100 4.419 4.550 -0.050 0.000 0.334 2 Y C -0.114 175.757 175.900 -0.049 0.000 1.080 2 Y CA -0.649 57.417 58.100 -0.057 0.000 1.355 2 Y CB 0.089 38.493 38.460 -0.093 0.000 1.193 2 Y HN -0.311 8.274 8.280 0.509 0.000 0.523 3 K N 6.927 127.359 120.400 0.053 0.000 2.297 3 K HA 0.117 4.455 4.320 0.029 0.000 0.286 3 K C 0.326 176.946 176.600 0.034 0.000 1.053 3 K CA -0.076 56.228 56.287 0.028 0.000 0.940 3 K CB 0.423 32.922 32.500 -0.003 0.000 1.019 3 K HN 0.232 8.480 8.250 -0.004 0.000 0.475 4 T N 3.764 118.332 114.554 0.024 0.000 2.821 4 T HA -0.197 4.161 4.350 0.013 0.000 0.267 4 T C 0.241 174.946 174.700 0.008 0.000 1.046 4 T CA 1.812 63.920 62.100 0.013 0.000 1.139 4 T CB 0.220 69.092 68.868 0.007 0.000 0.871 4 T HN 0.207 8.460 8.240 0.021 0.000 0.454 5 S N 2.158 117.862 115.700 0.006 0.000 2.528 5 S HA -0.060 4.411 4.470 0.003 0.000 0.277 5 S C -0.185 174.416 174.600 0.001 0.000 1.297 5 S CA -0.041 58.161 58.200 0.003 0.000 1.052 5 S CB 0.521 63.721 63.200 0.001 0.000 0.917 5 S HN -0.510 7.804 8.310 0.007 0.000 0.492 6 I N 3.928 124.498 120.570 0.000 0.000 2.815 6 I HA -0.180 3.990 4.170 -0.001 0.000 0.291 6 I C -0.193 175.921 176.117 -0.005 0.000 1.209 6 I CA 1.000 62.299 61.300 -0.002 0.000 1.431 6 I CB 0.582 38.582 38.000 -0.001 0.000 1.351 6 I HN 0.161 8.371 8.210 0.001 0.000 0.585 7 S N 8.719 124.414 115.700 -0.009 0.000 2.356 7 S HA 0.269 4.732 4.470 -0.010 0.000 0.171 7 S C -0.737 173.854 174.600 -0.014 0.000 1.399 7 S CA -0.122 58.070 58.200 -0.013 0.000 1.225 7 S CB 0.815 64.005 63.200 -0.018 0.000 1.271 7 S HN 0.543 8.847 8.310 -0.009 0.000 0.427 8 T N 7.564 122.112 114.554 -0.011 0.000 4.280 8 T HA -0.070 4.455 4.350 -0.011 -0.181 0.245 8 T C 0.261 174.954 174.700 -0.012 0.000 1.100 8 T CA 0.220 62.314 62.100 -0.010 0.000 1.137 8 T CB -0.827 68.037 68.868 -0.007 0.000 1.296 8 T HN 0.162 8.397 8.240 -0.008 0.000 0.998 9 I N 2.224 122.784 120.570 -0.016 0.000 2.394 9 I HA -0.271 3.890 4.170 -0.015 0.000 0.251 9 I C 0.710 176.818 176.117 -0.014 0.000 1.136 9 I CA 1.887 63.178 61.300 -0.016 0.000 1.425 9 I CB -0.480 37.507 38.000 -0.022 0.000 1.079 9 I HN 0.499 8.648 8.210 -0.018 0.049 0.425 10 T N -3.916 110.630 114.554 -0.014 0.000 3.608 10 T HA -0.003 4.341 4.350 -0.010 0.000 0.293 10 T C -0.595 174.100 174.700 -0.009 0.000 0.933 10 T CA 0.488 62.582 62.100 -0.011 0.000 1.081 10 T CB 0.958 69.819 68.868 -0.012 0.000 1.166 10 T HN -0.019 8.188 8.240 -0.015 0.024 0.500 11 I N -1.292 119.272 120.570 -0.010 0.000 2.785 11 I HA 0.447 4.614 4.170 -0.006 0.000 0.302 11 I C -1.736 174.377 176.117 -0.007 0.000 1.069 11 I CA -2.576 58.720 61.300 -0.007 0.000 1.045 11 I CB 3.051 41.047 38.000 -0.007 0.000 1.236 11 I HN -0.624 7.578 8.210 -0.013 0.000 0.429 12 E N 3.659 123.856 120.200 -0.004 0.000 2.167 12 E HA 0.043 4.391 4.350 -0.005 0.000 0.284 12 E C -1.234 175.365 176.600 -0.001 0.000 1.016 12 E CA 0.310 56.709 56.400 -0.003 0.000 0.817 12 E CB 0.739 30.438 29.700 -0.001 0.000 1.080 12 E HN 0.203 8.561 8.360 -0.003 0.000 0.397 13 D N 4.339 124.738 120.400 -0.000 0.000 2.706 13 D HA 0.113 4.757 4.640 0.007 0.000 0.227 13 D C -2.806 173.499 176.300 0.008 0.000 1.233 13 D CA 0.454 54.457 54.000 0.005 0.000 0.768 13 D CB 2.339 43.142 40.800 0.005 0.000 1.490 13 D HN 0.145 8.513 8.370 -0.003 0.000 0.458 14 N N 2.934 121.643 118.700 0.015 0.000 3.186 14 N HA 0.058 4.820 4.740 0.037 0.000 0.230 14 N C -0.565 174.955 175.510 0.016 0.000 1.062 14 N CA 0.587 53.650 53.050 0.022 0.000 1.084 14 N CB 1.955 40.450 38.487 0.014 0.000 1.662 14 N HN -0.085 8.303 8.380 0.014 0.000 0.627 15 G N 3.304 112.113 108.800 0.015 0.000 2.565 15 G HA2 -0.426 3.491 3.960 -0.071 0.000 0.295 15 G HA3 -0.426 3.519 3.960 -0.025 0.000 0.295 15 G C -0.045 174.853 174.900 -0.003 0.000 1.165 15 G CA 0.436 45.523 45.100 -0.023 0.000 0.977 15 G HN 0.270 8.587 8.290 0.044 0.000 0.546 16 R N -0.934 119.569 120.500 0.005 0.000 3.860 16 R HA -0.364 3.987 4.340 0.018 0.000 0.460 16 R C -0.913 175.402 176.300 0.025 0.000 0.241 16 R CA 0.783 56.892 56.100 0.016 0.000 1.452 16 R CB -0.613 29.697 30.300 0.017 0.000 1.021 16 R HN 0.113 8.384 8.270 0.002 0.000 0.555 17 c N -2.003 116.614 118.600 0.028 0.000 2.379 17 c HA 0.427 5.163 4.570 0.047 -0.138 0.323 17 c C 1.119 175.230 174.090 0.035 0.000 1.262 17 c CA -1.922 54.429 56.329 0.037 0.000 1.581 17 c CB 1.227 43.757 42.510 0.033 0.000 2.221 17 c HN 0.258 8.503 8.230 0.024 0.000 0.497 18 T N 2.983 117.563 114.554 0.043 0.000 2.932 18 T HA -0.062 4.314 4.350 0.044 0.000 0.312 18 T C 0.192 174.913 174.700 0.035 0.000 1.071 18 T CA 0.592 62.718 62.100 0.044 0.000 1.128 18 T CB 0.718 69.619 68.868 0.054 0.000 0.984 18 T HN 0.173 8.444 8.240 0.052 0.000 0.549 19 K N 4.382 124.801 120.400 0.032 0.000 3.095 19 K HA 0.258 4.592 4.320 0.023 0.000 0.220 19 K C -1.158 175.456 176.600 0.024 0.000 1.216 19 K CA -0.419 55.883 56.287 0.025 0.000 1.167 19 K CB -1.515 30.997 32.500 0.020 0.000 1.199 19 K HN 0.395 8.666 8.250 0.035 0.000 0.458 20 S N -2.186 113.531 115.700 0.028 0.000 2.862 20 S HA 0.069 4.552 4.470 0.022 0.000 0.300 20 S C -2.367 172.251 174.600 0.030 0.000 1.240 20 S CA -0.467 57.749 58.200 0.027 0.000 1.025 20 S CB 1.632 64.849 63.200 0.029 0.000 1.340 20 S HN -0.684 7.568 8.310 0.032 0.077 0.544 21 I N 0.797 121.385 120.570 0.030 0.000 2.331 21 I HA 0.494 4.751 4.170 0.029 -0.070 0.292 21 I C -2.759 173.382 176.117 0.039 0.000 0.998 21 I CA -3.800 57.518 61.300 0.030 0.000 1.267 21 I CB 1.727 39.741 38.000 0.024 0.000 1.386 21 I HN 0.372 8.598 8.210 0.028 0.000 0.476 22 P HA 0.573 5.010 4.420 0.028 0.000 0.290 22 P C -2.546 174.779 177.300 0.041 0.000 1.276 22 P CA -2.753 60.368 63.100 0.036 0.000 0.808 22 P CB -0.485 31.236 31.700 0.035 0.000 0.966 23 P HA 0.162 4.635 4.420 0.037 -0.031 0.271 23 P C -1.253 176.069 177.300 0.036 0.000 1.380 23 P CA 0.138 63.258 63.100 0.033 0.000 0.992 23 P CB -0.695 31.019 31.700 0.024 0.000 1.230 24 I N 3.360 123.961 120.570 0.053 0.000 2.841 24 I HA 0.295 4.492 4.170 0.044 0.000 0.298 24 I C -1.355 174.816 176.117 0.090 0.000 1.304 24 I CA -1.543 59.795 61.300 0.063 0.000 1.019 24 I CB 3.740 41.778 38.000 0.064 0.000 1.282 24 I HN 0.638 8.884 8.210 0.059 0.000 0.432 25 c N 8.715 127.368 118.600 0.087 0.000 3.424 25 c HA 0.127 4.878 4.570 0.073 -0.137 0.577 25 c C -1.066 173.132 174.090 0.180 0.000 1.086 25 c CA -0.769 55.617 56.329 0.095 0.000 1.153 25 c CB -3.091 39.458 42.510 0.065 0.000 1.411 25 c HN 0.370 8.640 8.230 0.066 0.000 0.636 26 F N 3.124 123.054 119.950 -0.033 0.000 2.596 26 F HA 0.370 4.860 4.527 -0.061 0.000 0.311 26 F C -2.390 173.352 175.800 -0.096 0.000 1.116 26 F CA -2.992 54.970 58.000 -0.063 0.000 0.957 26 F CB 3.127 42.087 39.000 -0.067 0.000 1.250 26 F HN 0.372 8.694 8.300 0.165 0.077 0.444 27 P HA -0.015 4.211 4.420 -0.323 0.000 0.238 27 P C -2.008 174.723 177.300 -0.947 0.000 1.729 27 P CA 0.333 63.004 63.100 -0.715 0.000 1.055 27 P CB -1.644 29.585 31.700 -0.784 0.000 1.980 28 D N 0.454 120.636 120.400 -0.365 0.000 2.886 28 D HA 0.111 4.618 4.640 -0.222 0.000 0.216 28 D C -2.215 174.120 176.300 0.057 0.000 1.256 28 D CA 0.157 54.072 54.000 -0.141 0.000 0.844 28 D CB 2.744 43.566 40.800 0.037 0.000 1.669 28 D HN 0.019 8.235 8.370 -0.167 0.054 0.513 29 G N 0.369 109.240 108.800 0.117 0.000 2.742 29 G HA2 0.347 4.357 3.960 0.082 0.000 0.296 29 G HA3 0.347 4.371 3.960 0.107 0.000 0.296 29 G C -1.361 173.594 174.900 0.092 0.000 1.436 29 G CA 0.411 45.572 45.100 0.102 0.000 0.928 29 G HN -0.432 7.953 8.290 0.160 0.000 0.520 30 R N 2.217 122.756 120.500 0.065 0.000 2.265 30 R HA 0.460 4.834 4.340 0.057 0.000 0.314 30 R C -1.676 174.649 176.300 0.042 0.000 1.053 30 R CA -3.255 52.876 56.100 0.052 0.000 0.931 30 R CB -0.802 29.522 30.300 0.040 0.000 1.024 30 R HN 0.103 8.300 8.270 0.059 0.108 0.457 31 P HA 0.000 4.435 4.420 0.024 0.000 0.216 31 P CA 0.000 63.115 63.100 0.025 0.000 0.800 31 P CB 0.000 31.712 31.700 0.020 0.000 0.726