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 2rq2_1_A DATA FIRST_RESID 1 DATA SEQUENCE PAIYIGATVG PSVWAYLVAL VGAAAVTAAN 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 P HA 0.000 4.431 4.420 0.018 0.000 0.216 1 P C 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.113 63.100 0.021 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 A N -0.644 122.191 122.820 0.025 0.000 3.129 2 A HA 0.497 4.823 4.320 0.011 0.000 0.282 2 A C -0.362 177.242 177.584 0.033 0.000 0.948 2 A CA -0.337 51.712 52.037 0.019 0.000 1.027 2 A CB -0.195 18.811 19.000 0.011 0.000 1.123 2 A HN 0.164 8.330 8.150 0.027 0.000 0.485 3 I N -1.981 118.628 120.570 0.066 0.000 3.341 3 I HA 0.006 4.244 4.170 0.114 0.000 0.243 3 I C -0.146 176.096 176.117 0.208 0.000 1.094 3 I CA 0.426 61.807 61.300 0.135 0.000 1.507 3 I CB 0.700 38.783 38.000 0.140 0.000 1.441 3 I HN -0.438 7.812 8.210 0.065 0.000 0.465 4 Y N -1.466 118.831 120.300 -0.004 0.000 2.768 4 Y HA 0.201 4.747 4.550 -0.007 0.000 0.249 4 Y C -0.288 175.609 175.900 -0.005 0.000 1.146 4 Y CA -0.378 57.719 58.100 -0.005 0.000 1.171 4 Y CB 1.213 39.670 38.460 -0.005 0.000 1.249 4 Y HN -0.420 7.996 8.280 0.227 0.000 0.567 5 I N 0.716 121.328 120.570 0.071 0.000 3.826 5 I HA 0.074 4.278 4.170 0.056 0.000 0.319 5 I C 0.375 176.489 176.117 -0.005 0.000 1.394 5 I CA 0.593 61.916 61.300 0.039 0.000 1.197 5 I CB -0.943 37.079 38.000 0.037 0.000 1.096 5 I HN -0.285 7.964 8.210 0.065 0.000 0.409 6 G N -0.036 108.735 108.800 -0.049 0.000 5.338 6 G HA2 0.083 4.018 3.960 -0.041 0.000 0.198 6 G HA3 0.083 4.005 3.960 -0.062 0.000 0.198 6 G C -0.740 174.088 174.900 -0.121 0.000 0.708 6 G CA 0.330 45.390 45.100 -0.067 0.000 0.626 6 G HN -0.229 7.894 8.290 -0.079 0.120 0.419 7 A N -1.137 121.603 122.820 -0.133 0.000 2.359 7 A HA 0.166 4.343 4.320 -0.239 0.000 0.240 7 A C -0.313 177.212 177.584 -0.098 0.000 1.306 7 A CA 0.354 52.287 52.037 -0.174 0.000 0.898 7 A CB -0.449 18.447 19.000 -0.174 0.000 0.956 7 A HN 0.144 8.242 8.150 -0.086 0.000 0.497 8 T N -2.265 112.246 114.554 -0.073 0.000 2.919 8 T HA 0.270 4.588 4.350 -0.053 0.000 0.282 8 T C 0.186 174.851 174.700 -0.060 0.000 1.020 8 T CA -0.894 61.174 62.100 -0.053 0.000 0.994 8 T CB 2.100 70.951 68.868 -0.028 0.000 1.180 8 T HN -0.714 7.371 8.240 -0.071 0.112 0.566 9 V N -0.228 119.654 119.914 -0.053 0.000 3.155 9 V HA 0.174 4.263 4.120 -0.053 0.000 0.225 9 V C -1.014 175.075 176.094 -0.008 0.000 1.462 9 V CA -0.421 61.843 62.300 -0.061 0.000 1.270 9 V CB 1.167 32.909 31.823 -0.134 0.000 1.112 9 V HN 0.079 8.243 8.190 -0.043 0.000 0.479 10 G N 1.636 110.437 108.800 0.001 0.000 3.055 10 G HA2 -0.061 3.924 3.960 0.042 0.000 0.654 10 G HA3 -0.061 3.946 3.960 0.078 0.000 0.654 10 G C -1.528 173.438 174.900 0.109 0.000 1.134 10 G CA -0.763 44.370 45.100 0.056 0.000 1.049 10 G HN -0.310 7.966 8.290 -0.023 0.000 0.458 11 P HA -0.087 4.417 4.420 0.140 0.000 0.217 11 P C 0.959 178.394 177.300 0.225 0.000 1.154 11 P CA 1.263 64.449 63.100 0.143 0.000 0.841 11 P CB 0.358 32.104 31.700 0.077 0.000 0.788 12 S N 0.388 116.174 115.700 0.144 0.000 2.361 12 S HA -0.219 4.323 4.470 0.119 0.000 0.214 12 S C 2.031 176.724 174.600 0.155 0.000 1.034 12 S CA 2.521 60.794 58.200 0.121 0.000 1.025 12 S CB -0.810 62.425 63.200 0.057 0.000 0.996 12 S HN -0.117 8.255 8.310 0.102 0.000 0.422 13 V N 2.097 122.089 119.914 0.131 0.000 2.428 13 V HA -0.385 3.802 4.120 0.112 0.000 0.255 13 V C 1.500 177.744 176.094 0.250 0.000 1.080 13 V CA 2.784 65.179 62.300 0.158 0.000 1.083 13 V CB -1.110 30.788 31.823 0.125 0.000 0.665 13 V HN 0.054 8.301 8.190 0.095 0.000 0.461 14 W N 1.008 122.352 121.300 0.073 0.000 2.353 14 W HA -0.486 4.206 4.660 0.055 0.000 0.319 14 W C 0.697 177.259 176.519 0.071 0.000 1.207 14 W CA 3.145 60.526 57.345 0.060 0.000 1.291 14 W CB -0.259 29.221 29.460 0.034 0.000 1.159 14 W HN -0.770 7.522 8.180 0.383 0.118 0.478 15 A N -2.150 120.634 122.820 -0.060 0.000 2.032 15 A HA -0.422 3.659 4.320 -0.398 0.000 0.221 15 A C 1.721 179.229 177.584 -0.127 0.000 1.165 15 A CA 2.910 54.839 52.037 -0.180 0.000 0.645 15 A CB -1.314 17.712 19.000 0.044 0.000 0.807 15 A HN -0.306 7.995 8.150 0.251 0.000 0.453 16 Y N -0.125 120.088 120.300 -0.146 0.000 2.163 16 Y HA -0.325 4.167 4.550 -0.097 0.000 0.288 16 Y C 1.295 177.096 175.900 -0.165 0.000 1.136 16 Y CA 3.043 61.074 58.100 -0.115 0.000 1.147 16 Y CB 0.450 38.878 38.460 -0.053 0.000 0.987 16 Y HN -0.531 7.721 8.280 0.167 0.128 0.509 17 L N -2.111 119.002 121.223 -0.184 0.000 2.275 17 L HA -0.199 3.971 4.340 -0.284 0.000 0.215 17 L C 1.620 178.245 176.870 -0.408 0.000 1.119 17 L CA 3.069 57.739 54.840 -0.284 0.000 0.790 17 L CB -0.662 41.300 42.059 -0.162 0.000 0.919 17 L HN -0.394 7.815 8.230 -0.035 0.000 0.443 18 V N 1.096 120.693 119.914 -0.527 0.000 2.302 18 V HA -0.419 3.412 4.120 -0.480 0.000 0.243 18 V C 1.774 177.680 176.094 -0.314 0.000 1.036 18 V CA 2.565 64.569 62.300 -0.493 0.000 1.020 18 V CB -1.190 30.262 31.823 -0.618 0.000 0.657 18 V HN -0.336 7.377 8.190 -0.547 0.149 0.453 19 A N -0.187 122.462 122.820 -0.284 0.000 1.940 19 A HA -0.306 3.915 4.320 -0.166 0.000 0.219 19 A C 2.311 179.753 177.584 -0.237 0.000 1.176 19 A CA 3.276 55.184 52.037 -0.216 0.000 0.631 19 A CB -0.808 18.082 19.000 -0.183 0.000 0.814 19 A HN -0.348 7.623 8.150 -0.297 0.000 0.446 20 L N -1.832 119.192 121.223 -0.331 0.000 2.005 20 L HA -0.318 3.867 4.340 -0.258 0.000 0.207 20 L C 1.962 178.710 176.870 -0.202 0.000 1.072 20 L CA 2.913 57.576 54.840 -0.295 0.000 0.744 20 L CB 0.171 41.986 42.059 -0.407 0.000 0.895 20 L HN -0.405 7.567 8.230 -0.418 0.007 0.433 21 V N -2.105 117.687 119.914 -0.203 0.000 2.720 21 V HA -0.406 3.641 4.120 -0.121 0.000 0.256 21 V C 2.197 178.218 176.094 -0.121 0.000 1.082 21 V CA 2.752 64.964 62.300 -0.146 0.000 1.101 21 V CB -1.143 30.586 31.823 -0.156 0.000 0.693 21 V HN -0.503 7.537 8.190 -0.249 0.000 0.479 22 G N -0.596 108.124 108.800 -0.134 0.000 2.404 22 G HA2 -0.271 3.637 3.960 -0.086 0.000 0.214 22 G HA3 -0.271 3.627 3.960 -0.104 0.000 0.214 22 G C 0.400 175.251 174.900 -0.082 0.000 1.189 22 G CA 1.732 46.772 45.100 -0.101 0.000 0.789 22 G HN -0.202 7.835 8.290 -0.167 0.152 0.533 23 A N 1.265 124.031 122.820 -0.090 0.000 1.917 23 A HA -0.403 3.882 4.320 -0.059 0.000 0.219 23 A C 1.719 179.266 177.584 -0.061 0.000 1.182 23 A CA 2.988 54.983 52.037 -0.071 0.000 0.633 23 A CB -0.588 18.365 19.000 -0.079 0.000 0.819 23 A HN -0.507 7.577 8.150 -0.110 0.000 0.448 24 A N -3.431 119.348 122.820 -0.068 0.000 1.969 24 A HA -0.227 4.064 4.320 -0.047 0.000 0.218 24 A C 1.698 179.254 177.584 -0.046 0.000 1.169 24 A CA 2.534 54.538 52.037 -0.055 0.000 0.635 24 A CB -0.591 18.373 19.000 -0.061 0.000 0.810 24 A HN -0.472 7.619 8.150 -0.085 0.008 0.445 25 A N -2.683 120.108 122.820 -0.050 0.000 2.119 25 A HA -0.095 4.205 4.320 -0.034 0.000 0.217 25 A C 1.533 179.097 177.584 -0.033 0.000 1.153 25 A CA 2.344 54.358 52.037 -0.039 0.000 0.692 25 A CB -0.488 18.486 19.000 -0.043 0.000 0.799 25 A HN -0.466 7.531 8.150 -0.061 0.116 0.458 26 V N -4.485 115.408 119.914 -0.036 0.000 3.590 26 V HA -0.138 3.967 4.120 -0.025 0.000 0.265 26 V C 1.232 177.311 176.094 -0.026 0.000 1.239 26 V CA 2.279 64.562 62.300 -0.029 0.000 1.117 26 V CB 0.324 32.127 31.823 -0.032 0.000 0.818 26 V HN -0.364 7.636 8.190 -0.042 0.165 0.451 27 T N 0.754 115.291 114.554 -0.028 0.000 3.044 27 T HA -0.045 4.292 4.350 -0.022 0.000 0.255 27 T C 0.538 175.226 174.700 -0.021 0.000 1.073 27 T CA 2.641 64.726 62.100 -0.024 0.000 1.125 27 T CB 0.736 69.588 68.868 -0.027 0.000 0.908 27 T HN -0.537 7.529 8.240 -0.033 0.154 0.480 28 A N 0.333 123.140 122.820 -0.022 0.000 2.067 28 A HA -0.021 4.289 4.320 -0.017 0.000 0.217 28 A C -0.476 177.099 177.584 -0.015 0.000 1.156 28 A CA 0.956 52.983 52.037 -0.018 0.000 0.683 28 A CB 0.276 19.265 19.000 -0.019 0.000 0.808 28 A HN -0.625 7.510 8.150 -0.025 0.000 0.455 29 A N -0.723 122.088 122.820 -0.016 0.000 2.438 29 A HA -0.064 4.249 4.320 -0.012 0.000 0.280 29 A C -0.290 177.287 177.584 -0.012 0.000 1.160 29 A CA -0.260 51.770 52.037 -0.013 0.000 0.821 29 A CB -0.570 18.422 19.000 -0.014 0.000 1.101 29 A HN -0.300 7.810 8.150 -0.018 0.028 0.515 30 N N 0.000 118.694 118.700 -0.010 0.000 1.763 30 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 30 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 30 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 30 N HN 0.000 8.374 8.380 -0.009 0.000 0.667