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 1ha9_15_A DATA FIRST_RESID 1 DATA SEQUENCE SGSDGGVcPK ILKKcRRDSD cPGAcIcRGN GYcG 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 S HA 0.000 4.476 4.470 0.010 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.206 58.200 0.009 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 G N 1.319 110.125 108.800 0.009 0.000 3.159 2 G HA2 0.158 4.123 3.960 0.009 0.000 0.232 2 G HA3 0.158 4.123 3.960 0.009 0.000 0.232 2 G C -1.041 173.863 174.900 0.006 0.000 1.116 2 G CA 0.254 45.359 45.100 0.009 0.000 0.767 2 G HN 0.238 8.534 8.290 0.009 0.000 0.547 3 S N -1.060 114.643 115.700 0.005 0.000 2.618 3 S HA 0.163 4.635 4.470 0.004 0.000 0.277 3 S C -1.770 172.832 174.600 0.003 0.000 1.138 3 S CA -1.524 56.678 58.200 0.004 0.000 0.844 3 S CB 2.073 65.275 63.200 0.004 0.000 1.127 3 S HN -0.590 7.724 8.310 0.006 0.000 0.474 4 D N 1.235 121.637 120.400 0.002 0.000 2.349 4 D HA -0.114 4.527 4.640 0.001 0.000 0.266 4 D C 0.944 177.245 176.300 0.001 0.000 1.293 4 D CA 0.495 54.496 54.000 0.002 0.000 0.926 4 D CB -0.692 40.108 40.800 0.001 0.000 1.090 4 D HN 0.138 8.509 8.370 0.002 0.000 0.502 5 G N 5.249 114.049 108.800 0.001 0.000 2.153 5 G HA2 -0.337 3.624 3.960 0.001 0.000 0.252 5 G HA3 -0.337 3.623 3.960 0.001 0.000 0.252 5 G C 0.137 175.038 174.900 0.002 0.000 0.994 5 G CA -0.068 45.032 45.100 0.001 0.000 0.698 5 G HN 0.111 8.402 8.290 0.001 0.000 0.521 6 G N -0.636 108.165 108.800 0.002 0.000 2.664 6 G HA2 -0.057 3.906 3.960 0.004 0.000 0.242 6 G HA3 -0.057 3.905 3.960 0.003 0.000 0.242 6 G C 0.524 175.425 174.900 0.003 0.000 1.225 6 G CA -0.971 44.130 45.100 0.003 0.000 0.849 6 G HN -0.731 7.513 8.290 0.002 0.048 0.581 7 V N -3.226 116.691 119.914 0.004 0.000 2.070 7 V HA -0.053 4.069 4.120 0.003 0.000 0.239 7 V C -1.895 174.202 176.094 0.005 0.000 1.472 7 V CA -1.503 60.799 62.300 0.004 0.000 1.453 7 V CB -2.727 29.099 31.823 0.004 0.000 1.503 7 V HN 0.157 8.349 8.190 0.004 0.000 0.501 8 c N 8.147 126.750 118.600 0.006 0.000 2.344 8 c HA 0.536 5.111 4.570 0.009 0.000 0.326 8 c C -1.603 172.491 174.090 0.007 0.000 1.201 8 c CA -2.325 54.009 56.329 0.008 0.000 1.410 8 c CB 0.614 43.129 42.510 0.009 0.000 2.070 8 c HN -0.050 8.134 8.230 0.004 0.049 0.445 9 P HA -0.118 4.305 4.420 0.005 0.000 0.226 9 P C -1.123 176.181 177.300 0.006 0.000 1.146 9 P CA 0.266 63.370 63.100 0.007 0.000 0.773 9 P CB 0.252 31.958 31.700 0.009 0.000 0.772 10 K N -5.597 114.807 120.400 0.008 0.000 3.156 10 K HA -0.443 3.884 4.320 0.010 0.000 0.266 10 K C -0.712 175.890 176.600 0.003 0.000 0.966 10 K CA 0.388 56.677 56.287 0.004 0.000 0.719 10 K CB -2.583 29.913 32.500 -0.006 0.000 1.333 10 K HN -0.462 7.717 8.250 0.010 0.077 0.468 11 I N -6.823 113.757 120.570 0.017 0.000 2.638 11 I HA 0.090 4.267 4.170 0.012 0.000 0.286 11 I C 1.457 177.603 176.117 0.048 0.000 1.088 11 I CA -0.883 60.432 61.300 0.025 0.000 1.397 11 I CB 0.782 38.801 38.000 0.032 0.000 1.414 11 I HN -0.314 7.910 8.210 0.023 0.000 0.566 12 L N 4.038 125.288 121.223 0.046 0.000 2.873 12 L HA -0.038 4.331 4.340 0.048 0.000 0.252 12 L C -0.463 176.577 176.870 0.284 0.000 1.266 12 L CA -0.848 54.050 54.840 0.097 0.000 1.111 12 L CB -2.489 39.570 42.059 -0.000 0.000 1.440 12 L HN 0.340 8.585 8.230 0.026 0.000 0.427 13 K N 2.172 122.695 120.400 0.205 0.000 2.363 13 K HA -0.133 4.253 4.320 0.110 0.000 0.289 13 K C -0.586 176.099 176.600 0.141 0.000 1.063 13 K CA -0.241 56.132 56.287 0.143 0.000 0.967 13 K CB 0.280 32.826 32.500 0.076 0.000 0.987 13 K HN -0.462 7.746 8.250 0.154 0.134 0.473 14 K N 4.559 124.934 120.400 -0.042 0.000 2.436 14 K HA -0.127 3.943 4.320 -0.651 -0.141 0.275 14 K C -0.214 176.289 176.600 -0.161 0.000 0.999 14 K CA 1.216 57.292 56.287 -0.351 0.000 0.980 14 K CB 0.311 32.544 32.500 -0.446 0.000 0.919 14 K HN 0.219 8.461 8.250 -0.013 0.000 0.484 15 c N 0.321 118.825 118.600 -0.160 0.000 3.323 15 c HA 0.382 4.973 4.570 -0.066 -0.060 0.324 15 c C -1.583 172.463 174.090 -0.074 0.000 1.428 15 c CA -2.309 53.974 56.329 -0.077 0.000 1.368 15 c CB 3.832 46.328 42.510 -0.025 0.000 1.731 15 c HN 0.577 8.547 8.230 -0.244 0.114 0.455 16 R N -2.635 117.838 120.500 -0.045 0.000 2.556 16 R HA 0.207 4.527 4.340 -0.034 0.000 0.276 16 R C -0.200 176.090 176.300 -0.018 0.000 0.931 16 R CA -0.233 55.848 56.100 -0.033 0.000 1.061 16 R CB 2.851 33.130 30.300 -0.034 0.000 1.432 16 R HN 0.712 9.406 8.270 -0.036 -0.445 0.547 17 R N -0.900 119.592 120.500 -0.013 0.000 2.795 17 R HA 0.383 4.720 4.340 -0.005 0.000 0.275 17 R C -0.504 175.795 176.300 -0.001 0.000 0.981 17 R CA -1.727 54.369 56.100 -0.006 0.000 0.917 17 R CB 2.893 33.189 30.300 -0.007 0.000 1.202 17 R HN -0.166 8.432 8.270 -0.017 -0.338 0.469 18 D N 2.028 122.430 120.400 0.002 0.000 2.219 18 D HA -0.195 4.526 4.640 0.009 -0.075 0.205 18 D C 1.516 177.819 176.300 0.005 0.000 0.970 18 D CA 3.138 57.142 54.000 0.006 0.000 0.851 18 D CB -0.212 40.592 40.800 0.006 0.000 0.943 18 D HN 0.463 8.834 8.370 0.001 0.000 0.488 19 S N -3.662 112.040 115.700 0.002 0.000 2.515 19 S HA -0.208 4.263 4.470 0.003 0.000 0.231 19 S C 0.417 175.018 174.600 0.001 0.000 0.987 19 S CA 1.564 59.765 58.200 0.002 0.000 0.936 19 S CB -0.105 63.095 63.200 -0.000 0.000 0.766 19 S HN -0.220 8.057 8.310 0.001 0.033 0.528 20 D N 1.228 121.628 120.400 0.000 0.000 2.310 20 D HA 0.082 4.721 4.640 -0.002 0.000 0.212 20 D C -0.718 175.586 176.300 0.006 0.000 0.965 20 D CA 1.253 55.252 54.000 -0.001 0.000 0.879 20 D CB 0.595 41.391 40.800 -0.007 0.000 0.921 20 D HN -0.476 7.732 8.370 -0.001 0.162 0.510 21 c N -1.690 116.916 118.600 0.010 0.000 2.391 21 c HA 0.576 5.157 4.570 0.020 0.000 0.339 21 c C -2.040 172.057 174.090 0.013 0.000 1.205 21 c CA -2.474 53.865 56.329 0.016 0.000 1.937 21 c CB 1.151 43.674 42.510 0.022 0.000 2.341 21 c HN -0.633 7.441 8.230 0.008 0.161 0.516 22 P HA 0.035 4.461 4.420 0.009 0.000 0.278 22 P C 0.715 178.021 177.300 0.010 0.000 1.266 22 P CA -0.018 63.089 63.100 0.011 0.000 0.807 22 P CB 1.154 32.861 31.700 0.011 0.000 1.094 23 G N 1.128 109.933 108.800 0.008 0.000 2.693 23 G HA2 -0.382 3.726 3.960 0.006 0.000 0.354 23 G HA3 -0.382 3.581 3.960 0.006 0.000 0.354 23 G C -0.215 174.689 174.900 0.007 0.000 1.207 23 G CA 0.939 46.043 45.100 0.007 0.000 0.958 23 G HN 0.278 8.573 8.290 0.007 0.000 0.560 24 A N 1.927 124.752 122.820 0.007 0.000 2.387 24 A HA 0.217 4.541 4.320 0.006 0.000 0.234 24 A C -0.065 177.524 177.584 0.009 0.000 1.253 24 A CA -0.695 51.346 52.037 0.007 0.000 0.894 24 A CB 0.960 19.963 19.000 0.006 0.000 0.963 24 A HN -0.034 8.012 8.150 0.007 0.108 0.508 25 c N -1.786 116.821 118.600 0.011 0.000 2.705 25 c HA 0.114 4.823 4.570 0.015 -0.130 0.365 25 c C 0.516 174.615 174.090 0.015 0.000 1.353 25 c CA 1.835 58.173 56.329 0.015 0.000 2.339 25 c CB -0.564 41.957 42.510 0.019 0.000 2.576 25 c HN -0.380 7.791 8.230 0.011 0.065 0.716 26 I N -4.582 115.999 120.570 0.019 0.000 3.145 26 I HA 0.392 4.572 4.170 0.015 0.000 0.313 26 I C -1.819 174.314 176.117 0.027 0.000 1.122 26 I CA -2.817 58.494 61.300 0.019 0.000 0.987 26 I CB 3.196 41.206 38.000 0.016 0.000 1.236 26 I HN 0.680 8.903 8.210 0.022 0.000 0.453 27 c N 3.030 121.644 118.600 0.024 0.000 2.289 27 c HA 0.162 4.880 4.570 0.043 -0.122 0.340 27 c C 0.532 174.644 174.090 0.035 0.000 1.152 27 c CA -0.297 56.050 56.329 0.030 0.000 1.650 27 c CB -2.523 39.996 42.510 0.015 0.000 2.203 27 c HN 0.223 8.871 8.230 0.017 -0.407 0.511 28 R N 7.179 127.711 120.500 0.053 0.000 2.801 28 R HA -0.056 4.306 4.340 0.036 0.000 0.273 28 R C 1.978 178.311 176.300 0.054 0.000 1.080 28 R CA -0.516 55.615 56.100 0.052 0.000 1.197 28 R CB 0.528 30.865 30.300 0.060 0.000 1.109 28 R HN 0.488 8.800 8.270 0.071 0.000 0.535 29 G N 1.589 110.416 108.800 0.045 0.000 2.509 29 G HA2 -0.227 3.752 3.960 0.032 0.000 0.218 29 G HA3 -0.227 3.752 3.960 0.031 0.000 0.218 29 G C -0.040 174.894 174.900 0.056 0.000 1.124 29 G CA 1.324 46.448 45.100 0.040 0.000 0.776 29 G HN 0.536 8.849 8.290 0.039 0.000 0.547 30 N N -0.664 118.089 118.700 0.089 0.000 2.467 30 N HA -0.087 4.717 4.740 0.105 0.000 0.184 30 N C 1.010 176.640 175.510 0.201 0.000 1.106 30 N CA -0.733 52.402 53.050 0.142 0.000 0.892 30 N CB -1.043 37.532 38.487 0.147 0.000 0.969 30 N HN -0.436 7.941 8.380 0.087 0.055 0.454 31 G N -0.826 108.048 108.800 0.123 0.000 2.132 31 G HA2 -0.332 3.583 3.960 -0.074 0.000 0.228 31 G HA3 -0.332 3.617 3.960 -0.018 0.000 0.228 31 G C -1.639 173.206 174.900 -0.090 0.000 1.000 31 G CA 0.364 45.462 45.100 -0.004 0.000 0.693 31 G HN -0.184 8.004 8.290 0.102 0.164 0.515 32 Y N -2.508 117.792 120.300 -0.000 0.000 2.605 32 Y HA 0.607 5.289 4.550 -0.000 -0.132 0.343 32 Y C -0.848 175.052 175.900 -0.000 0.000 1.036 32 Y CA -1.778 56.322 58.100 -0.000 0.000 1.065 32 Y CB 3.545 42.005 38.460 -0.000 0.000 1.288 32 Y HN -0.529 8.143 8.280 0.288 -0.220 0.481 33 c N -0.843 117.868 118.600 0.185 0.000 2.652 33 c HA 0.578 5.394 4.570 0.074 -0.202 0.412 33 c C 0.475 174.611 174.090 0.076 0.000 1.294 33 c CA 0.229 56.617 56.329 0.098 0.000 2.127 33 c CB -1.102 41.453 42.510 0.074 0.000 2.691 33 c HN 0.164 8.524 8.230 0.218 0.000 0.615 34 G N 0.000 108.828 108.800 0.047 0.000 5.446 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.933 3.960 0.021 0.039 0.244 34 G CA 0.000 45.116 45.100 0.027 0.000 0.502 34 G HN 0.000 8.316 8.290 0.043 0.000 0.925