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 1iox_1_A DATA FIRST_RESID 1 DATA SEQUENCE RKGHFSRCPK QYKHYCIKGR CRFVVAEQTP SCVCDEGYIG ARCERVDLFY 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 R HA 0.000 4.344 4.340 0.006 0.000 0.208 1 R C 0.000 176.300 176.300 0.000 0.000 0.893 1 R CA 0.000 56.103 56.100 0.005 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 K N -0.408 120.000 120.400 0.013 0.000 2.318 2 K HA 0.371 4.677 4.320 -0.024 0.000 0.249 2 K C -1.194 175.423 176.600 0.027 0.000 0.942 2 K CA -0.396 55.891 56.287 0.001 0.000 0.808 2 K CB 0.973 33.476 32.500 0.004 0.000 1.189 2 K HN -0.343 7.924 8.250 0.029 0.000 0.428 3 G N 1.671 110.457 108.800 -0.024 0.000 2.269 3 G HA2 -0.034 4.067 3.960 0.235 0.000 0.297 3 G HA3 -0.034 3.986 3.960 0.100 0.000 0.297 3 G C -2.239 172.615 174.900 -0.077 0.000 1.340 3 G CA 0.155 45.291 45.100 0.060 0.000 1.240 3 G HN 0.121 8.365 8.290 -0.078 0.000 0.596 4 H N 2.714 121.536 119.070 -0.414 0.000 3.402 4 H HA -0.002 4.503 4.556 -0.086 0.000 0.377 4 H C -1.531 173.410 175.328 -0.646 0.000 1.563 4 H CA -0.434 55.409 56.048 -0.342 0.000 1.661 4 H CB 1.308 30.909 29.762 -0.269 0.000 2.223 4 H HN 0.007 7.756 8.280 -0.885 0.000 0.569 5 F N 2.066 122.116 119.950 0.167 0.000 2.908 5 F HA 0.475 5.046 4.527 0.072 0.000 0.355 5 F C -0.417 175.424 175.800 0.068 0.000 1.367 5 F CA -1.292 56.763 58.000 0.091 0.000 1.086 5 F CB 1.940 40.989 39.000 0.083 0.000 1.702 5 F HN -0.186 8.394 8.300 0.466 0.000 0.463 6 S N 0.556 116.439 115.700 0.305 0.000 2.594 6 S HA 0.232 4.774 4.470 0.121 0.000 0.296 6 S C -1.705 172.996 174.600 0.169 0.000 1.124 6 S CA -0.202 58.097 58.200 0.164 0.000 1.011 6 S CB 1.986 65.241 63.200 0.092 0.000 1.016 6 S HN 0.130 8.681 8.310 0.401 0.000 0.485 7 R N 4.519 125.099 120.500 0.132 0.000 2.221 7 R HA 0.127 4.542 4.340 0.125 0.000 0.327 7 R C -0.243 176.132 176.300 0.126 0.000 1.033 7 R CA -0.491 55.682 56.100 0.122 0.000 0.887 7 R CB 0.595 30.955 30.300 0.101 0.000 1.057 7 R HN 0.284 8.623 8.270 0.116 0.000 0.455 8 C N 8.025 127.423 119.300 0.163 0.000 2.601 8 C HA -0.009 4.564 4.460 0.189 0.000 0.405 8 C C -1.536 173.559 174.990 0.175 0.000 1.441 8 C CA -0.754 58.391 59.018 0.212 0.000 1.555 8 C CB -1.581 26.364 27.740 0.341 0.000 2.450 8 C HN 0.267 8.598 8.230 0.167 0.000 0.614 9 P HA 0.115 4.596 4.420 0.102 0.000 0.274 9 P C 0.217 177.585 177.300 0.114 0.000 1.256 9 P CA -0.855 62.326 63.100 0.135 0.000 0.795 9 P CB 1.263 33.053 31.700 0.151 0.000 1.038 10 K N 0.011 120.448 120.400 0.062 0.000 2.211 10 K HA -0.296 4.036 4.320 0.020 0.000 0.203 10 K C 2.576 179.169 176.600 -0.012 0.000 1.050 10 K CA 3.188 59.489 56.287 0.024 0.000 0.945 10 K CB -0.333 32.176 32.500 0.016 0.000 0.732 10 K HN 0.395 8.679 8.250 0.056 0.000 0.451 11 Q N -1.669 118.112 119.800 -0.031 0.000 2.437 11 Q HA -0.200 4.032 4.340 -0.179 0.000 0.210 11 Q C 0.363 176.122 176.000 -0.402 0.000 0.972 11 Q CA 2.082 57.770 55.803 -0.190 0.000 0.903 11 Q CB -0.175 28.456 28.738 -0.179 0.000 0.967 11 Q HN 0.314 8.569 8.270 0.016 0.025 0.486 12 Y N -4.262 115.971 120.300 -0.112 0.000 2.682 12 Y HA 0.142 4.559 4.550 -0.222 0.000 0.251 12 Y C -1.047 174.666 175.900 -0.311 0.000 1.172 12 Y CA -0.694 57.319 58.100 -0.145 0.000 1.186 12 Y CB 1.065 39.527 38.460 0.003 0.000 1.216 12 Y HN -0.639 7.519 8.280 0.095 0.179 0.540 13 K N 2.682 122.969 120.400 -0.188 0.000 3.173 13 K HA 0.029 3.739 4.320 -1.017 0.000 0.255 13 K C -0.219 176.174 176.600 -0.345 0.000 1.235 13 K CA -0.544 55.464 56.287 -0.465 0.000 1.250 13 K CB -1.549 30.863 32.500 -0.148 0.000 1.382 13 K HN -0.602 7.424 8.250 -0.082 0.175 0.421 14 H N -0.803 117.938 119.070 -0.549 0.000 2.544 14 H HA -0.122 4.330 4.556 -0.174 0.000 0.269 14 H C 1.092 176.323 175.328 -0.161 0.000 0.970 14 H CA 1.446 57.347 56.048 -0.245 0.000 1.219 14 H CB 0.436 30.132 29.762 -0.109 0.000 1.421 14 H HN -0.550 7.418 8.280 -0.372 0.090 0.555 15 Y N -7.044 113.373 120.300 0.195 0.000 2.466 15 Y HA 0.119 4.736 4.550 0.112 0.000 0.272 15 Y C -1.196 174.763 175.900 0.099 0.000 1.169 15 Y CA -2.558 55.619 58.100 0.128 0.000 1.285 15 Y CB -1.046 37.490 38.460 0.127 0.000 1.078 15 Y HN -0.508 7.042 8.280 -1.156 0.037 0.523 16 C N -1.030 118.317 119.300 0.078 0.000 3.226 16 C HA 0.275 5.052 4.460 0.187 -0.205 0.365 16 C C 0.627 175.628 174.990 0.018 0.000 1.027 16 C CA -0.639 58.468 59.018 0.149 0.000 1.319 16 C CB -0.097 27.833 27.740 0.316 0.000 1.718 16 C HN -0.860 7.024 8.230 -0.267 0.186 0.554 17 I N 4.959 125.542 120.570 0.022 0.000 2.142 17 I HA -0.262 3.886 4.170 -0.036 0.000 0.240 17 I C 1.042 177.171 176.117 0.020 0.000 1.078 17 I CA 3.109 64.407 61.300 -0.003 0.000 1.343 17 I CB 0.603 38.602 38.000 -0.002 0.000 1.046 17 I HN 0.181 8.421 8.210 0.050 0.000 0.405 18 K N -1.197 119.236 120.400 0.055 0.000 3.045 18 K HA 0.248 4.584 4.320 0.026 0.000 0.214 18 K C -1.444 175.159 176.600 0.004 0.000 1.213 18 K CA -1.178 55.136 56.287 0.046 0.000 1.111 18 K CB -0.886 31.664 32.500 0.084 0.000 1.454 18 K HN -0.497 7.807 8.250 0.090 0.000 0.498 19 G N -1.062 107.730 108.800 -0.014 0.000 2.673 19 G HA2 0.317 4.256 3.960 -0.137 0.000 0.292 19 G HA3 0.317 4.245 3.960 -0.137 -0.050 0.292 19 G C -1.821 173.082 174.900 0.005 0.000 1.450 19 G CA 0.032 45.084 45.100 -0.081 0.000 0.837 19 G HN -0.895 7.347 8.290 0.012 0.056 0.505 20 R N -1.970 118.526 120.500 -0.007 0.000 2.705 20 R HA 0.423 4.814 4.340 0.086 0.000 0.246 20 R C -1.707 174.653 176.300 0.100 0.000 1.142 20 R CA -2.215 53.918 56.100 0.055 0.000 1.114 20 R CB 2.896 33.205 30.300 0.014 0.000 1.256 20 R HN -0.270 7.894 8.270 -0.069 0.065 0.536 21 C N -0.908 118.469 119.300 0.129 0.000 2.871 21 C HA 0.176 4.718 4.460 0.007 -0.078 0.378 21 C C -1.904 173.134 174.990 0.079 0.000 1.052 21 C CA -0.541 58.533 59.018 0.094 0.000 1.250 21 C CB 1.947 29.822 27.740 0.225 0.000 1.689 21 C HN 0.615 8.921 8.230 0.127 0.000 0.506 22 R N 6.044 126.546 120.500 0.003 0.000 2.295 22 R HA 0.519 4.910 4.340 0.085 0.000 0.324 22 R C -2.057 174.260 176.300 0.030 0.000 0.968 22 R CA -2.143 53.971 56.100 0.025 0.000 0.837 22 R CB 1.148 31.415 30.300 -0.055 0.000 1.133 22 R HN 0.313 8.551 8.270 -0.054 0.000 0.450 23 F N 6.992 126.941 119.950 -0.002 0.000 2.375 23 F HA 0.180 4.812 4.527 -0.034 -0.126 0.361 23 F C -2.175 173.662 175.800 0.061 0.000 1.117 23 F CA -2.055 55.942 58.000 -0.005 0.000 1.037 23 F CB 2.648 41.632 39.000 -0.026 0.000 1.192 23 F HN 0.016 8.483 8.300 0.278 0.000 0.452 24 V N 7.970 128.074 119.914 0.316 0.000 2.408 24 V HA 0.021 4.451 4.120 0.518 0.000 0.267 24 V C -0.147 176.176 176.094 0.382 0.000 1.047 24 V CA -1.315 61.222 62.300 0.394 0.000 0.937 24 V CB 0.141 32.129 31.823 0.275 0.000 0.999 24 V HN -0.034 8.167 8.190 0.019 0.000 0.472 25 V N 9.472 129.556 119.914 0.283 0.000 2.256 25 V HA -0.463 3.788 4.120 0.218 0.000 0.240 25 V C 0.928 177.087 176.094 0.108 0.000 1.036 25 V CA 3.887 66.284 62.300 0.162 0.000 1.008 25 V CB -0.090 31.753 31.823 0.033 0.000 0.648 25 V HN 0.440 8.780 8.190 0.251 0.000 0.453 26 A N -2.270 120.583 122.820 0.055 0.000 1.915 26 A HA -0.304 4.023 4.320 0.011 0.000 0.220 26 A C 0.893 178.517 177.584 0.066 0.000 1.198 26 A CA 2.524 54.579 52.037 0.030 0.000 0.647 26 A CB -0.301 18.691 19.000 -0.014 0.000 0.825 26 A HN -0.017 8.147 8.150 0.024 0.000 0.456 27 E N -1.155 119.112 120.200 0.111 0.000 2.167 27 E HA 0.003 4.393 4.350 0.067 0.000 0.247 27 E C -1.288 175.365 176.600 0.089 0.000 0.961 27 E CA -1.386 55.071 56.400 0.096 0.000 0.797 27 E CB -0.770 29.002 29.700 0.120 0.000 1.182 27 E HN -0.123 8.329 8.360 0.154 0.001 0.437 28 Q N 3.082 122.930 119.800 0.080 0.000 3.178 28 Q HA -0.369 4.150 4.340 0.164 -0.080 0.340 28 Q C -0.225 175.758 176.000 -0.027 0.000 1.183 28 Q CA 1.605 57.454 55.803 0.075 0.000 1.188 28 Q CB -0.784 27.988 28.738 0.057 0.000 1.043 28 Q HN 0.206 8.519 8.270 0.072 0.000 0.438 29 T N 7.373 121.861 114.554 -0.109 0.000 3.201 29 T HA 0.274 4.499 4.350 -0.209 0.000 0.338 29 T C -2.374 172.029 174.700 -0.494 0.000 1.095 29 T CA -1.792 60.172 62.100 -0.226 0.000 1.426 29 T CB 0.975 69.776 68.868 -0.110 0.000 0.956 29 T HN -0.175 8.038 8.240 -0.045 0.000 0.551 30 P HA 0.102 3.510 4.420 -1.686 0.000 0.252 30 P C -1.341 175.621 177.300 -0.563 0.000 1.727 30 P CA -0.583 61.809 63.100 -1.180 0.000 1.134 30 P CB -0.619 30.336 31.700 -1.241 0.000 1.876 31 S N 2.768 118.230 115.700 -0.396 0.000 2.562 31 S HA 0.163 4.494 4.470 -0.232 0.000 0.275 31 S C -1.117 173.351 174.600 -0.219 0.000 1.281 31 S CA -0.566 57.485 58.200 -0.250 0.000 1.045 31 S CB 1.619 64.706 63.200 -0.188 0.000 0.962 31 S HN 0.107 8.165 8.310 -0.387 0.020 0.503 32 C N 4.191 123.379 119.300 -0.186 0.000 2.344 32 C HA 0.328 4.718 4.460 -0.117 0.000 0.326 32 C C -1.086 173.850 174.990 -0.091 0.000 1.201 32 C CA -2.758 56.172 59.018 -0.145 0.000 1.410 32 C CB 0.391 27.999 27.740 -0.221 0.000 2.070 32 C HN 0.311 8.440 8.230 -0.168 0.000 0.445 33 V N 4.194 124.059 119.914 -0.081 0.000 2.837 33 V HA 0.282 4.326 4.120 -0.127 0.000 0.310 33 V C -0.646 175.326 176.094 -0.203 0.000 1.059 33 V CA -1.504 60.722 62.300 -0.124 0.000 1.004 33 V CB 2.529 34.291 31.823 -0.101 0.000 1.045 33 V HN -0.060 8.097 8.190 -0.056 0.000 0.465 34 C N 0.805 119.865 119.300 -0.400 0.000 3.080 34 C HA 0.238 4.443 4.460 -0.425 0.000 0.307 34 C C -1.410 173.218 174.990 -0.603 0.000 1.311 34 C CA -2.199 56.392 59.018 -0.712 0.000 1.533 34 C CB 4.161 30.840 27.740 -1.769 0.000 1.970 34 C HN -0.063 7.947 8.230 -0.366 0.000 0.467 35 D N 1.751 121.906 120.400 -0.408 0.000 2.472 35 D HA -0.121 4.460 4.640 -0.099 0.000 0.248 35 D C 0.994 177.286 176.300 -0.014 0.000 1.174 35 D CA 0.992 54.914 54.000 -0.129 0.000 0.883 35 D CB 1.079 41.877 40.800 -0.004 0.000 1.149 35 D HN -0.117 8.037 8.370 -0.361 0.000 0.488 36 E N 3.714 123.919 120.200 0.008 0.000 2.169 36 E HA -0.372 4.045 4.350 0.112 0.000 0.202 36 E C 1.624 178.325 176.600 0.168 0.000 1.016 36 E CA 2.577 59.028 56.400 0.085 0.000 0.817 36 E CB 0.205 29.910 29.700 0.008 0.000 0.736 36 E HN 0.303 8.645 8.360 -0.030 0.000 0.462 37 G N -2.001 106.879 108.800 0.133 0.000 3.709 37 G HA2 0.066 4.080 3.960 0.091 0.000 0.272 37 G HA3 0.066 4.083 3.960 0.095 0.000 0.272 37 G C -1.844 173.177 174.900 0.202 0.000 1.259 37 G CA -0.595 44.582 45.100 0.127 0.000 1.512 37 G HN -0.046 8.282 8.290 0.092 0.017 0.625 38 Y N -0.781 119.524 120.300 0.010 0.000 2.598 38 Y HA 0.572 5.134 4.550 0.020 0.000 0.340 38 Y C -2.746 173.164 175.900 0.018 0.000 1.038 38 Y CA -2.894 55.216 58.100 0.017 0.000 1.100 38 Y CB 3.102 41.572 38.460 0.017 0.000 1.281 38 Y HN -0.496 8.026 8.280 0.552 0.090 0.488 39 I N -0.960 119.344 120.570 -0.443 0.000 2.994 39 I HA 0.246 3.986 4.170 -0.717 0.000 0.306 39 I C -1.339 174.577 176.117 -0.334 0.000 1.195 39 I CA -0.922 60.080 61.300 -0.496 0.000 1.001 39 I CB 4.225 42.103 38.000 -0.203 0.000 1.244 39 I HN 0.179 8.222 8.210 -0.133 0.088 0.437 40 G N 1.163 109.803 108.800 -0.267 0.000 2.650 40 G HA2 -0.240 3.674 3.960 -0.076 0.000 0.686 40 G HA3 -0.240 3.687 3.960 -0.056 0.000 0.686 40 G C -0.182 174.691 174.900 -0.045 0.000 1.205 40 G CA -0.661 44.377 45.100 -0.104 0.000 0.781 40 G HN -0.172 7.941 8.290 -0.295 0.000 0.648 41 A N 1.718 124.546 122.820 0.013 0.000 1.898 41 A HA -0.143 4.223 4.320 0.076 0.000 0.216 41 A C 0.818 178.483 177.584 0.135 0.000 1.181 41 A CA 1.865 53.944 52.037 0.070 0.000 0.620 41 A CB -0.017 19.013 19.000 0.049 0.000 0.819 41 A HN 0.370 8.522 8.150 0.003 0.000 0.442 42 R N -3.656 116.914 120.500 0.116 0.000 2.320 42 R HA 0.060 4.647 4.340 0.178 -0.140 0.211 42 R C -0.883 175.521 176.300 0.173 0.000 0.931 42 R CA -0.424 55.762 56.100 0.144 0.000 1.071 42 R CB -0.531 29.823 30.300 0.089 0.000 1.025 42 R HN -0.137 8.179 8.270 0.077 0.000 0.495 43 C N -3.450 115.986 119.300 0.227 0.000 4.234 43 C HA -0.292 4.554 4.460 0.464 -0.107 0.308 43 C C -0.340 174.750 174.990 0.167 0.000 1.286 43 C CA -0.064 59.153 59.018 0.331 0.000 2.102 43 C CB -3.135 24.805 27.740 0.334 0.000 1.311 43 C HN -0.154 7.978 8.230 0.194 0.215 0.689 44 E N 0.333 120.586 120.200 0.090 0.000 2.330 44 E HA -0.082 4.293 4.350 0.043 0.000 0.200 44 E C 0.126 176.747 176.600 0.035 0.000 0.922 44 E CA 0.428 56.856 56.400 0.045 0.000 0.935 44 E CB 1.531 31.243 29.700 0.020 0.000 0.917 44 E HN -0.015 8.385 8.360 0.067 0.000 0.491 45 R N -1.098 119.415 120.500 0.021 0.000 2.549 45 R HA 0.241 4.590 4.340 0.014 0.000 0.259 45 R C -1.896 174.420 176.300 0.027 0.000 1.095 45 R CA -0.394 55.712 56.100 0.009 0.000 1.148 45 R CB 2.540 32.828 30.300 -0.020 0.000 1.181 45 R HN -0.477 7.798 8.270 0.009 0.000 0.571 46 V N -0.719 119.213 119.914 0.030 0.000 2.888 46 V HA 0.217 4.475 4.120 0.077 -0.092 0.309 46 V C -2.002 174.126 176.094 0.056 0.000 1.114 46 V CA -1.124 61.209 62.300 0.055 0.000 0.940 46 V CB 3.248 35.105 31.823 0.057 0.000 1.021 46 V HN 0.120 8.324 8.190 0.023 0.000 0.426 47 D N 7.912 128.357 120.400 0.075 0.000 2.849 47 D HA 0.185 4.908 4.640 0.138 0.000 0.314 47 D C -1.542 174.851 176.300 0.155 0.000 1.210 47 D CA 0.603 54.673 54.000 0.116 0.000 0.756 47 D CB 0.708 41.558 40.800 0.084 0.000 1.222 47 D HN 0.160 8.462 8.370 0.081 0.117 0.521 48 L N -0.147 121.160 121.223 0.139 0.000 2.978 48 L HA 0.146 4.586 4.340 0.166 0.000 0.239 48 L C 0.162 177.168 176.870 0.226 0.000 1.293 48 L CA -0.420 54.516 54.840 0.160 0.000 1.085 48 L CB -0.283 41.832 42.059 0.094 0.000 1.432 48 L HN -0.063 8.226 8.230 0.097 0.000 0.512 49 F N -0.081 119.960 119.950 0.152 0.000 2.141 49 F HA -0.380 4.190 4.527 0.073 0.000 0.300 49 F C 0.679 176.560 175.800 0.136 0.000 1.079 49 F CA 2.077 60.147 58.000 0.117 0.000 1.264 49 F CB 0.025 39.082 39.000 0.096 0.000 1.011 49 F HN 0.002 8.469 8.300 0.422 0.086 0.487 50 Y N 0.000 120.452 120.300 0.253 0.000 0.000 50 Y HA 0.000 4.649 4.550 0.165 0.000 0.000 50 Y CA 0.000 58.193 58.100 0.155 0.000 0.000 50 Y CB 0.000 38.520 38.460 0.100 0.000 0.000 50 Y HN 0.000 8.740 8.280 0.793 0.016 0.000