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 3a0b_1_F DATA FIRST_RESID 11 DATA SEQUENCE VSYPIFTVRW VAVHTLAVPT IFFLGAIAAM QFIQR 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 175.803 176.094 -0.485 0.000 1.182 11 V CA 0.000 62.044 62.300 -0.427 0.000 1.235 11 V CB 0.000 31.548 31.823 -0.459 0.000 1.184 12 S N 0.574 116.099 115.700 -0.291 0.000 2.592 12 S HA 0.609 5.079 4.470 -0.000 0.000 0.305 12 S C -1.096 173.539 174.600 0.059 0.000 1.118 12 S CA -0.251 57.874 58.200 -0.125 0.000 1.075 12 S CB -0.529 62.651 63.200 -0.033 0.000 1.107 12 S HN 0.474 nan 8.310 nan 0.000 0.503 13 Y N 3.905 124.196 120.300 -0.015 0.000 2.420 13 Y HA 0.564 5.114 4.550 0.000 0.000 0.334 13 Y C -1.287 174.592 175.900 -0.034 0.000 1.094 13 Y CA -2.071 56.016 58.100 -0.021 0.000 1.126 13 Y CB 1.229 39.674 38.460 -0.024 0.000 1.217 13 Y HN 0.506 nan 8.280 nan 0.000 0.462 14 P HA 0.440 nan 4.420 nan 0.000 0.288 14 P C -0.096 177.150 177.300 -0.089 0.000 1.297 14 P CA -0.612 62.499 63.100 0.018 0.000 0.864 14 P CB 2.135 33.854 31.700 0.032 0.000 1.237 15 I N -4.824 115.596 120.570 -0.250 0.000 4.244 15 I HA 0.284 4.454 4.170 -0.000 0.000 0.318 15 I C 0.226 175.841 176.117 -0.836 0.000 1.282 15 I CA -0.058 60.918 61.300 -0.540 0.000 1.276 15 I CB -0.023 37.526 38.000 -0.752 0.000 1.183 15 I HN -0.123 nan 8.210 nan 0.000 0.431 16 F N 3.264 122.995 119.950 -0.365 0.000 2.752 16 F HA 0.382 4.909 4.527 -0.000 0.000 0.332 16 F C 0.886 176.615 175.800 -0.118 0.000 1.188 16 F CA -0.303 57.448 58.000 -0.415 0.000 1.296 16 F CB -0.138 38.649 39.000 -0.354 0.000 1.526 16 F HN -0.042 nan 8.300 nan 0.000 0.576 17 T N -0.916 113.678 114.554 0.066 0.000 2.927 17 T HA 0.287 4.637 4.350 -0.000 0.000 0.281 17 T C 1.299 176.144 174.700 0.242 0.000 0.998 17 T CA -0.467 61.712 62.100 0.132 0.000 1.019 17 T CB 1.674 70.580 68.868 0.064 0.000 1.061 17 T HN 0.082 nan 8.240 nan 0.000 0.518 18 V N 3.541 123.553 119.914 0.164 0.000 2.343 18 V HA -0.044 4.076 4.120 -0.000 0.000 0.247 18 V C 2.797 178.973 176.094 0.136 0.000 1.051 18 V CA 1.929 64.320 62.300 0.151 0.000 1.036 18 V CB -0.655 31.219 31.823 0.086 0.000 0.654 18 V HN 0.829 nan 8.190 nan 0.000 0.451 19 R N -1.346 119.219 120.500 0.108 0.000 2.397 19 R HA -0.218 4.122 4.340 -0.000 0.000 0.213 19 R C 1.650 178.030 176.300 0.133 0.000 1.102 19 R CA 1.580 57.728 56.100 0.079 0.000 1.040 19 R CB -0.600 29.727 30.300 0.045 0.000 0.844 19 R HN 0.737 nan 8.270 nan 0.000 0.478 20 W N -0.610 120.697 121.300 0.011 0.000 2.922 20 W HA 0.036 4.696 4.660 -0.000 0.000 0.260 20 W C 1.763 178.331 176.519 0.081 0.000 1.088 20 W CA 0.482 57.846 57.345 0.033 0.000 1.694 20 W CB -0.212 29.227 29.460 -0.035 0.000 1.064 20 W HN -0.164 nan 8.180 nan 0.000 0.611 21 V N 2.551 122.519 119.914 0.091 0.000 2.282 21 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 21 V C 2.512 178.472 176.094 -0.223 0.000 1.057 21 V CA 2.504 64.713 62.300 -0.151 0.000 1.032 21 V CB -2.151 29.737 31.823 0.108 0.000 0.645 21 V HN 0.338 nan 8.190 nan 0.000 0.447 22 A N 0.346 123.104 122.820 -0.103 0.000 1.842 22 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 22 A C 2.415 179.900 177.584 -0.165 0.000 1.206 22 A CA 2.724 54.700 52.037 -0.102 0.000 0.630 22 A CB -1.125 17.844 19.000 -0.052 0.000 0.839 22 A HN 0.337 nan 8.150 nan 0.000 0.447 23 V N -0.302 119.508 119.914 -0.172 0.000 2.277 23 V HA -0.350 3.770 4.120 -0.000 0.000 0.253 23 V C 2.291 178.183 176.094 -0.337 0.000 1.067 23 V CA 2.664 64.839 62.300 -0.209 0.000 1.047 23 V CB -1.283 30.449 31.823 -0.151 0.000 0.649 23 V HN 0.744 nan 8.190 nan 0.000 0.447 24 H N -0.138 118.602 119.070 -0.550 0.000 2.556 24 H HA 0.008 4.564 4.556 -0.000 0.000 0.268 24 H C 2.028 177.152 175.328 -0.341 0.000 0.996 24 H CA 1.157 56.900 56.048 -0.508 0.000 1.157 24 H CB -0.330 28.923 29.762 -0.848 0.000 1.355 24 H HN 0.552 nan 8.280 nan 0.000 0.597 25 T N 1.051 115.473 114.554 -0.220 0.000 2.684 25 T HA -0.073 4.277 4.350 -0.000 0.000 0.253 25 T C 2.044 176.631 174.700 -0.188 0.000 1.057 25 T CA 1.157 63.156 62.100 -0.168 0.000 1.162 25 T CB -0.162 68.625 68.868 -0.135 0.000 0.868 25 T HN 0.242 nan 8.240 nan 0.000 0.409 26 L N 0.898 122.008 121.223 -0.188 0.000 2.270 26 L HA 0.416 4.756 4.340 -0.000 0.000 0.210 26 L C 2.658 179.398 176.870 -0.217 0.000 1.104 26 L CA 1.520 56.242 54.840 -0.197 0.000 0.804 26 L CB -2.291 39.675 42.059 -0.154 0.000 0.937 26 L HN 0.244 nan 8.230 nan 0.000 0.450 27 A N 1.202 123.878 122.820 -0.241 0.000 1.865 27 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 27 A C 2.535 179.984 177.584 -0.225 0.000 1.191 27 A CA 2.455 54.341 52.037 -0.251 0.000 0.623 27 A CB -1.115 17.674 19.000 -0.351 0.000 0.826 27 A HN 0.236 nan 8.150 nan 0.000 0.444 28 V N 1.048 120.814 119.914 -0.247 0.000 2.427 28 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 28 V C -0.155 175.896 176.094 -0.072 0.000 1.051 28 V CA 2.090 64.312 62.300 -0.130 0.000 1.048 28 V CB -0.842 30.939 31.823 -0.071 0.000 0.666 28 V HN 0.490 nan 8.190 nan 0.000 0.456 29 P HA -0.122 nan 4.420 nan 0.000 0.217 29 P C 1.735 178.835 177.300 -0.332 0.000 1.150 29 P CA 1.929 64.832 63.100 -0.328 0.000 0.832 29 P CB -0.288 31.093 31.700 -0.532 0.000 0.787 30 T N 0.858 115.241 114.554 -0.285 0.000 2.708 30 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 30 T C 1.808 176.539 174.700 0.052 0.000 1.037 30 T CA 1.288 63.308 62.100 -0.133 0.000 1.146 30 T CB -0.922 67.877 68.868 -0.115 0.000 0.865 30 T HN 0.030 nan 8.240 nan 0.000 0.435 31 I N 0.880 121.466 120.570 0.027 0.000 2.700 31 I HA -0.018 4.152 4.170 -0.000 0.000 0.261 31 I C 1.620 177.825 176.117 0.148 0.000 1.219 31 I CA 0.668 62.004 61.300 0.060 0.000 1.463 31 I CB -0.653 37.356 38.000 0.014 0.000 1.092 31 I HN 0.322 nan 8.210 nan 0.000 0.452 32 F N -0.747 119.214 119.950 0.019 0.000 2.147 32 F HA -0.150 4.377 4.527 0.000 0.000 0.291 32 F C 2.072 177.992 175.800 0.199 0.000 1.093 32 F CA 0.783 58.831 58.000 0.081 0.000 1.263 32 F CB -0.271 38.768 39.000 0.065 0.000 1.036 32 F HN -0.012 nan 8.300 nan 0.000 0.481 33 F N 1.550 121.717 119.950 0.362 0.000 2.043 33 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 33 F C 2.223 178.091 175.800 0.114 0.000 1.121 33 F CA 1.520 59.634 58.000 0.191 0.000 1.199 33 F CB -1.334 37.693 39.000 0.045 0.000 0.968 33 F HN -0.035 nan 8.300 nan 0.000 0.478 34 L N -0.747 120.638 121.223 0.270 0.000 2.079 34 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 34 L C 2.716 179.627 176.870 0.067 0.000 1.081 34 L CA 1.414 56.325 54.840 0.119 0.000 0.752 34 L CB -1.443 40.664 42.059 0.080 0.000 0.896 34 L HN 0.246 nan 8.230 nan 0.000 0.433 35 G N -0.484 108.366 108.800 0.084 0.000 2.402 35 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 35 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 35 G C 1.771 176.654 174.900 -0.027 0.000 1.162 35 G CA 0.724 45.820 45.100 -0.007 0.000 0.777 35 G HN 0.464 nan 8.290 nan 0.000 0.539 36 A N 0.404 123.261 122.820 0.060 0.000 1.969 36 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 36 A C 2.291 179.861 177.584 -0.023 0.000 1.169 36 A CA 1.184 53.247 52.037 0.043 0.000 0.635 36 A CB -0.306 18.806 19.000 0.186 0.000 0.810 36 A HN 0.299 nan 8.150 nan 0.000 0.445 37 I N 0.012 120.568 120.570 -0.023 0.000 2.264 37 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 37 I C 2.770 178.824 176.117 -0.104 0.000 1.111 37 I CA 1.246 62.512 61.300 -0.057 0.000 1.382 37 I CB -0.305 37.675 38.000 -0.034 0.000 1.060 37 I HN 0.329 nan 8.210 nan 0.000 0.418 38 A N -0.010 122.719 122.820 -0.151 0.000 1.933 38 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 38 A C 2.510 179.858 177.584 -0.393 0.000 1.175 38 A CA 1.767 53.627 52.037 -0.296 0.000 0.628 38 A CB -1.076 17.728 19.000 -0.327 0.000 0.814 38 A HN 0.431 nan 8.150 nan 0.000 0.444 39 A N -0.895 121.779 122.820 -0.242 0.000 1.933 39 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 39 A C 2.228 179.765 177.584 -0.078 0.000 1.175 39 A CA 1.870 53.815 52.037 -0.153 0.000 0.628 39 A CB -0.486 18.468 19.000 -0.076 0.000 0.814 39 A HN 0.518 nan 8.150 nan 0.000 0.444 40 M N -0.270 119.285 119.600 -0.074 0.000 2.159 40 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 40 M C 2.184 178.481 176.300 -0.005 0.000 1.063 40 M CA 1.914 57.194 55.300 -0.034 0.000 1.110 40 M CB -0.119 32.453 32.600 -0.047 0.000 1.374 40 M HN 0.721 nan 8.290 nan 0.000 0.411 41 Q N -1.281 118.500 119.800 -0.032 0.000 2.320 41 Q HA -0.006 4.334 4.340 -0.000 0.000 0.201 41 Q C 0.853 177.005 176.000 0.253 0.000 0.910 41 Q CA 0.176 56.008 55.803 0.048 0.000 0.946 41 Q CB 0.065 28.814 28.738 0.018 0.000 1.062 41 Q HN 0.312 nan 8.270 nan 0.000 0.503 42 F N 1.495 121.441 119.950 -0.006 0.000 2.317 42 F HA 0.251 4.778 4.527 -0.000 0.000 0.293 42 F C 1.207 177.004 175.800 -0.006 0.000 1.085 42 F CA -1.049 56.947 58.000 -0.006 0.000 1.390 42 F CB -0.181 38.816 39.000 -0.006 0.000 1.077 42 F HN 0.010 nan 8.300 nan 0.000 0.517 43 I N 1.273 121.951 120.570 0.180 0.000 3.045 43 I HA 0.069 4.239 4.170 -0.000 0.000 0.288 43 I C 0.247 176.400 176.117 0.059 0.000 1.238 43 I CA 0.167 61.523 61.300 0.093 0.000 1.396 43 I CB 0.017 38.053 38.000 0.060 0.000 1.355 43 I HN 0.205 nan 8.210 nan 0.000 0.601 44 Q N 2.778 122.599 119.800 0.035 0.000 2.854 44 Q HA 0.689 5.029 4.340 -0.000 0.000 0.328 44 Q C -0.677 175.330 176.000 0.012 0.000 0.808 44 Q CA -1.275 54.540 55.803 0.020 0.000 0.817 44 Q CB 1.881 30.627 28.738 0.012 0.000 1.377 44 Q HN 0.691 nan 8.270 nan 0.000 0.497 45 R N 0.000 120.504 120.500 0.006 0.000 0.000 45 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 45 R CA 0.000 56.102 56.100 0.003 0.000 0.000 45 R CB 0.000 30.302 30.300 0.003 0.000 0.000 45 R HN 0.000 nan 8.270 nan 0.000 0.000