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 1y66_1_A DATA FIRST_RESID 3 DATA SEQUENCE QWSEEVERKL KEFVRRHQEI TQETLHEYAQ KLGLNQQAIE QFFREFEQRK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 3 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 4 W N 2.862 124.162 121.300 -0.000 0.000 2.424 4 W HA 0.558 5.218 4.660 0.000 0.000 0.318 4 W C 0.713 177.233 176.519 0.002 0.000 1.016 4 W CA -0.168 57.178 57.345 0.001 0.000 1.268 4 W CB 1.308 30.770 29.460 0.003 0.000 1.297 4 W HN 0.881 nan 8.180 nan 0.000 0.428 5 S N 1.371 117.071 115.700 0.001 0.000 2.413 5 S HA -0.254 4.216 4.470 0.000 0.000 0.237 5 S C 2.090 176.693 174.600 0.004 0.000 1.044 5 S CA 4.026 62.227 58.200 0.002 0.000 1.024 5 S CB -0.200 63.001 63.200 0.002 0.000 0.829 5 S HN 1.312 nan 8.310 nan 0.000 0.475 6 E N 0.801 121.004 120.200 0.005 0.000 2.015 6 E HA -0.145 4.205 4.350 0.000 0.000 0.191 6 E C 1.721 178.327 176.600 0.009 0.000 0.991 6 E CA 1.762 58.166 56.400 0.007 0.000 0.802 6 E CB -1.226 28.478 29.700 0.006 0.000 0.759 6 E HN 0.853 nan 8.360 nan 0.000 0.447 7 E N 0.158 120.362 120.200 0.008 0.000 2.077 7 E HA -0.118 4.232 4.350 0.000 0.000 0.193 7 E C 2.075 178.682 176.600 0.011 0.000 0.989 7 E CA 1.534 57.940 56.400 0.010 0.000 0.800 7 E CB -0.323 29.381 29.700 0.007 0.000 0.746 7 E HN 0.296 nan 8.360 nan 0.000 0.452 8 V N 1.166 121.084 119.914 0.007 0.000 2.255 8 V HA -0.293 3.827 4.120 0.000 0.000 0.247 8 V C 2.517 178.618 176.094 0.011 0.000 1.051 8 V CA 2.352 64.655 62.300 0.004 0.000 1.018 8 V CB -0.786 31.035 31.823 -0.002 0.000 0.641 8 V HN 0.458 nan 8.190 nan 0.000 0.445 9 E N 0.159 120.367 120.200 0.012 0.000 2.070 9 E HA -0.280 4.070 4.350 0.000 0.000 0.197 9 E C 2.473 179.090 176.600 0.028 0.000 1.004 9 E CA 1.634 58.045 56.400 0.019 0.000 0.805 9 E CB -0.132 29.577 29.700 0.015 0.000 0.744 9 E HN 0.481 nan 8.360 nan 0.000 0.451 10 R N 0.083 120.598 120.500 0.025 0.000 2.096 10 R HA -0.140 4.200 4.340 0.000 0.000 0.240 10 R C 2.508 178.835 176.300 0.044 0.000 1.139 10 R CA 1.571 57.689 56.100 0.030 0.000 0.952 10 R CB -0.153 30.161 30.300 0.024 0.000 0.854 10 R HN 0.090 nan 8.270 nan 0.000 0.436 11 K N 0.699 121.124 120.400 0.042 0.000 2.057 11 K HA -0.083 4.237 4.320 0.000 0.000 0.206 11 K C 2.200 178.857 176.600 0.095 0.000 1.050 11 K CA 1.023 57.344 56.287 0.058 0.000 0.935 11 K CB -0.253 32.268 32.500 0.035 0.000 0.715 11 K HN 0.233 nan 8.250 nan 0.000 0.439 12 L N 0.812 122.080 121.223 0.076 0.000 2.056 12 L HA -0.167 4.173 4.340 0.000 0.000 0.207 12 L C 2.415 179.382 176.870 0.161 0.000 1.078 12 L CA 1.323 56.230 54.840 0.112 0.000 0.749 12 L CB -0.357 41.736 42.059 0.057 0.000 0.901 12 L HN 0.131 nan 8.230 nan 0.000 0.433 13 K N -0.154 120.306 120.400 0.100 0.000 2.097 13 K HA -0.224 4.096 4.320 0.000 0.000 0.206 13 K C 2.069 178.720 176.600 0.084 0.000 1.049 13 K CA 1.369 57.705 56.287 0.081 0.000 0.933 13 K CB -0.025 32.505 32.500 0.049 0.000 0.717 13 K HN 0.094 nan 8.250 nan 0.000 0.442 14 E N 0.729 120.985 120.200 0.094 0.000 2.106 14 E HA -0.179 4.171 4.350 0.000 0.000 0.192 14 E C 1.621 178.284 176.600 0.105 0.000 0.984 14 E CA 0.958 57.406 56.400 0.081 0.000 0.806 14 E CB -0.250 29.494 29.700 0.073 0.000 0.750 14 E HN 0.241 nan 8.360 nan 0.000 0.458 15 F N 0.179 120.148 119.950 0.031 0.000 2.069 15 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 15 F C 1.978 177.821 175.800 0.071 0.000 1.113 15 F CA 1.684 59.713 58.000 0.047 0.000 1.214 15 F CB -0.632 38.391 39.000 0.038 0.000 0.978 15 F HN -0.044 nan 8.300 nan 0.000 0.474 16 V N 1.200 121.084 119.914 -0.051 0.000 2.343 16 V HA -0.284 3.836 4.120 0.000 0.000 0.247 16 V C 2.668 178.698 176.094 -0.107 0.000 1.051 16 V CA 2.267 64.482 62.300 -0.142 0.000 1.036 16 V CB -0.800 31.035 31.823 0.020 0.000 0.654 16 V HN 0.356 nan 8.190 nan 0.000 0.451 17 R N -0.183 120.290 120.500 -0.044 0.000 2.073 17 R HA -0.148 4.192 4.340 0.000 0.000 0.234 17 R C 2.576 178.850 176.300 -0.044 0.000 1.134 17 R CA 1.452 57.536 56.100 -0.027 0.000 0.952 17 R CB -0.182 30.116 30.300 -0.003 0.000 0.850 17 R HN 0.348 nan 8.270 nan 0.000 0.433 18 R N -0.791 119.669 120.500 -0.067 0.000 2.120 18 R HA -0.163 4.178 4.340 0.000 0.000 0.234 18 R C 2.116 178.343 176.300 -0.122 0.000 1.123 18 R CA 1.645 57.697 56.100 -0.079 0.000 0.975 18 R CB -0.666 29.593 30.300 -0.067 0.000 0.866 18 R HN 0.496 nan 8.270 nan 0.000 0.446 19 H N 0.690 119.580 119.070 -0.299 0.000 2.321 19 H HA -0.145 4.411 4.556 0.000 0.000 0.300 19 H C 2.327 177.557 175.328 -0.162 0.000 1.087 19 H CA 2.219 58.085 56.048 -0.302 0.000 1.319 19 H CB 0.141 29.625 29.762 -0.464 0.000 1.379 19 H HN 0.181 nan 8.280 nan 0.000 0.501 20 Q N 0.169 119.994 119.800 0.042 0.000 2.079 20 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 20 Q C 2.347 178.345 176.000 -0.003 0.000 0.974 20 Q CA 1.770 57.591 55.803 0.030 0.000 0.840 20 Q CB -0.027 28.719 28.738 0.014 0.000 0.898 20 Q HN 0.639 nan 8.270 nan 0.000 0.430 21 E N 0.107 120.294 120.200 -0.022 0.000 2.077 21 E HA -0.209 4.141 4.350 0.000 0.000 0.193 21 E C 1.918 178.501 176.600 -0.028 0.000 0.989 21 E CA 1.353 57.742 56.400 -0.018 0.000 0.800 21 E CB -0.137 29.549 29.700 -0.023 0.000 0.746 21 E HN 0.492 nan 8.360 nan 0.000 0.452 22 I N 0.602 121.130 120.570 -0.071 0.000 2.226 22 I HA -0.243 3.927 4.170 0.000 0.000 0.245 22 I C 2.480 178.551 176.117 -0.076 0.000 1.100 22 I CA 1.328 62.573 61.300 -0.091 0.000 1.374 22 I CB -0.287 37.614 38.000 -0.165 0.000 1.057 22 I HN 0.148 nan 8.210 nan 0.000 0.413 23 T N 0.089 114.594 114.554 -0.081 0.000 2.708 23 T HA -0.210 4.140 4.350 0.000 0.000 0.266 23 T C 1.882 176.582 174.700 -0.001 0.000 1.037 23 T CA 1.350 63.422 62.100 -0.046 0.000 1.146 23 T CB -0.216 68.644 68.868 -0.013 0.000 0.865 23 T HN 0.404 nan 8.240 nan 0.000 0.435 24 Q N 0.666 120.484 119.800 0.029 0.000 2.084 24 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 24 Q C 2.495 178.594 176.000 0.165 0.000 0.978 24 Q CA 1.559 57.420 55.803 0.096 0.000 0.844 24 Q CB -0.197 28.608 28.738 0.112 0.000 0.898 24 Q HN 0.769 nan 8.270 nan 0.000 0.426 25 E N 0.218 120.474 120.200 0.094 0.000 2.106 25 E HA -0.152 4.198 4.350 0.000 0.000 0.192 25 E C 1.655 178.310 176.600 0.092 0.000 0.984 25 E CA 1.573 58.029 56.400 0.093 0.000 0.806 25 E CB -0.242 29.478 29.700 0.033 0.000 0.750 25 E HN 0.079 nan 8.360 nan 0.000 0.458 26 T N 1.724 116.305 114.554 0.044 0.000 2.708 26 T HA -0.077 4.273 4.350 0.000 0.000 0.266 26 T C 1.907 176.645 174.700 0.063 0.000 1.037 26 T CA 1.354 63.470 62.100 0.027 0.000 1.146 26 T CB -0.217 68.633 68.868 -0.030 0.000 0.865 26 T HN 0.126 nan 8.240 nan 0.000 0.435 27 L N -0.214 121.031 121.223 0.036 0.000 2.056 27 L HA -0.109 4.231 4.340 0.000 0.000 0.207 27 L C 2.544 179.410 176.870 -0.006 0.000 1.078 27 L CA 1.539 56.391 54.840 0.020 0.000 0.749 27 L CB -0.597 41.423 42.059 -0.064 0.000 0.901 27 L HN 0.376 nan 8.230 nan 0.000 0.433 28 H N -0.691 118.415 119.070 0.061 0.000 2.321 28 H HA -0.222 4.334 4.556 0.000 0.000 0.300 28 H C 2.275 177.635 175.328 0.053 0.000 1.087 28 H CA 1.879 57.954 56.048 0.045 0.000 1.319 28 H CB 0.129 29.905 29.762 0.024 0.000 1.379 28 H HN 0.327 nan 8.280 nan 0.000 0.501 29 E N -0.243 120.064 120.200 0.178 0.000 2.077 29 E HA -0.248 4.102 4.350 0.000 0.000 0.193 29 E C 1.779 178.467 176.600 0.147 0.000 0.989 29 E CA 0.941 57.418 56.400 0.129 0.000 0.800 29 E CB -0.155 29.605 29.700 0.100 0.000 0.746 29 E HN 0.496 nan 8.360 nan 0.000 0.452 30 Y N 0.861 121.164 120.300 0.005 0.000 2.145 30 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 30 Y C 2.105 177.998 175.900 -0.011 0.000 1.145 30 Y CA 1.638 59.732 58.100 -0.010 0.000 1.148 30 Y CB -0.830 37.616 38.460 -0.023 0.000 0.981 30 Y HN 0.144 nan 8.280 nan 0.000 0.507 31 A N -0.005 122.784 122.820 -0.052 0.000 1.933 31 A HA -0.253 4.067 4.320 0.000 0.000 0.218 31 A C 2.114 179.635 177.584 -0.105 0.000 1.175 31 A CA 1.899 53.844 52.037 -0.154 0.000 0.628 31 A CB -0.736 18.217 19.000 -0.078 0.000 0.814 31 A HN 0.671 nan 8.150 nan 0.000 0.444 32 Q N -0.328 119.459 119.800 -0.022 0.000 2.050 32 Q HA -0.183 4.158 4.340 0.000 0.000 0.202 32 Q C 2.106 178.083 176.000 -0.039 0.000 0.980 32 Q CA 1.891 57.689 55.803 -0.009 0.000 0.840 32 Q CB -0.205 28.551 28.738 0.030 0.000 0.898 32 Q HN 0.649 nan 8.270 nan 0.000 0.424 33 K N 0.411 120.787 120.400 -0.041 0.000 2.057 33 K HA -0.092 4.228 4.320 0.000 0.000 0.206 33 K C 2.084 178.622 176.600 -0.104 0.000 1.050 33 K CA 0.928 57.189 56.287 -0.044 0.000 0.935 33 K CB -0.095 32.408 32.500 0.005 0.000 0.715 33 K HN 0.143 nan 8.250 nan 0.000 0.439 34 L N 0.196 121.291 121.223 -0.213 0.000 2.046 34 L HA -0.144 4.196 4.340 0.000 0.000 0.208 34 L C 2.567 179.350 176.870 -0.145 0.000 1.077 34 L CA 1.419 56.115 54.840 -0.241 0.000 0.747 34 L CB -0.993 40.816 42.059 -0.417 0.000 0.896 34 L HN 0.351 nan 8.230 nan 0.000 0.432 35 G N 0.451 109.181 108.800 -0.117 0.000 2.476 35 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 35 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 35 G C 1.620 176.488 174.900 -0.054 0.000 1.164 35 G CA 0.874 45.932 45.100 -0.070 0.000 0.768 35 G HN 0.256 nan 8.290 nan 0.000 0.560 36 L N 0.190 121.383 121.223 -0.051 0.000 2.083 36 L HA -0.067 4.273 4.340 0.000 0.000 0.209 36 L C 2.671 179.513 176.870 -0.047 0.000 1.083 36 L CA 1.220 56.037 54.840 -0.039 0.000 0.752 36 L CB -0.415 41.626 42.059 -0.029 0.000 0.899 36 L HN 0.209 nan 8.230 nan 0.000 0.433 37 N N -0.091 118.573 118.700 -0.060 0.000 2.188 37 N HA -0.223 4.517 4.740 0.000 0.000 0.184 37 N C 1.881 177.347 175.510 -0.073 0.000 1.018 37 N CA 1.152 54.162 53.050 -0.066 0.000 0.858 37 N CB 0.044 38.488 38.487 -0.072 0.000 0.989 37 N HN 0.170 nan 8.380 nan 0.000 0.426 38 Q N 0.478 120.237 119.800 -0.068 0.000 2.079 38 Q HA -0.023 4.317 4.340 0.000 0.000 0.200 38 Q C 1.926 177.897 176.000 -0.048 0.000 0.974 38 Q CA 1.537 57.305 55.803 -0.058 0.000 0.840 38 Q CB -0.153 28.556 28.738 -0.048 0.000 0.898 38 Q HN 0.481 nan 8.270 nan 0.000 0.430 39 Q N -0.918 118.859 119.800 -0.038 0.000 2.124 39 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 39 Q C 1.948 177.930 176.000 -0.029 0.000 0.977 39 Q CA 1.330 57.119 55.803 -0.023 0.000 0.850 39 Q CB -0.201 28.527 28.738 -0.016 0.000 0.901 39 Q HN 0.497 nan 8.270 nan 0.000 0.429 40 A N 0.522 123.315 122.820 -0.044 0.000 1.898 40 A HA -0.150 4.170 4.320 0.000 0.000 0.216 40 A C 1.976 179.518 177.584 -0.070 0.000 1.181 40 A CA 1.036 53.047 52.037 -0.044 0.000 0.620 40 A CB -0.344 18.624 19.000 -0.053 0.000 0.819 40 A HN 0.356 nan 8.150 nan 0.000 0.442 41 I N 0.151 120.639 120.570 -0.137 0.000 2.500 41 I HA -0.093 4.077 4.170 0.000 0.000 0.252 41 I C 1.994 177.888 176.117 -0.372 0.000 1.142 41 I CA 1.286 62.416 61.300 -0.284 0.000 1.451 41 I CB -0.398 37.401 38.000 -0.336 0.000 1.093 41 I HN 0.427 nan 8.210 nan 0.000 0.430 42 E N -0.202 119.902 120.200 -0.160 0.000 2.077 42 E HA -0.278 4.072 4.350 0.000 0.000 0.193 42 E C 2.149 178.765 176.600 0.027 0.000 0.989 42 E CA 1.349 57.739 56.400 -0.017 0.000 0.800 42 E CB -0.184 29.541 29.700 0.041 0.000 0.746 42 E HN 0.592 nan 8.360 nan 0.000 0.452 43 Q N -0.168 119.640 119.800 0.014 0.000 2.096 43 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 43 Q C 2.012 178.054 176.000 0.070 0.000 0.982 43 Q CA 1.470 57.298 55.803 0.043 0.000 0.850 43 Q CB -0.216 28.545 28.738 0.038 0.000 0.901 43 Q HN 0.268 nan 8.270 nan 0.000 0.422 44 F N 0.294 120.197 119.950 -0.079 0.000 2.095 44 F HA -0.244 4.284 4.527 0.000 0.000 0.298 44 F C 1.546 177.415 175.800 0.116 0.000 1.104 44 F CA 1.208 59.183 58.000 -0.043 0.000 1.232 44 F CB -0.246 38.647 39.000 -0.179 0.000 0.987 44 F HN -0.017 nan 8.300 nan 0.000 0.475 45 F N 1.179 121.027 119.950 -0.171 0.000 2.095 45 F HA -0.146 4.381 4.527 0.000 0.000 0.298 45 F C 2.594 178.290 175.800 -0.173 0.000 1.104 45 F CA 1.592 59.446 58.000 -0.243 0.000 1.232 45 F CB -1.386 37.592 39.000 -0.036 0.000 0.987 45 F HN -0.053 nan 8.300 nan 0.000 0.475 46 R N 0.214 120.778 120.500 0.107 0.000 2.083 46 R HA -0.176 4.164 4.340 0.000 0.000 0.237 46 R C 2.057 178.355 176.300 -0.003 0.000 1.137 46 R CA 1.758 57.886 56.100 0.046 0.000 0.951 46 R CB -0.602 29.725 30.300 0.045 0.000 0.851 46 R HN 0.378 nan 8.270 nan 0.000 0.434 47 E N -0.233 119.954 120.200 -0.022 0.000 2.153 47 E HA -0.187 4.164 4.350 0.000 0.000 0.194 47 E C 1.679 178.252 176.600 -0.045 0.000 0.988 47 E CA 0.887 57.277 56.400 -0.018 0.000 0.811 47 E CB -0.120 29.601 29.700 0.034 0.000 0.746 47 E HN 0.199 nan 8.360 nan 0.000 0.466 48 F N 1.915 121.668 119.950 -0.329 0.000 2.113 48 F HA -0.172 4.355 4.527 0.000 0.000 0.297 48 F C 2.415 178.118 175.800 -0.163 0.000 1.103 48 F CA 1.855 59.665 58.000 -0.317 0.000 1.248 48 F CB -0.082 38.559 39.000 -0.598 0.000 0.999 48 F HN -0.066 nan 8.300 nan 0.000 0.475 49 E N -0.011 120.157 120.200 -0.053 0.000 2.085 49 E HA -0.278 4.072 4.350 0.000 0.000 0.194 49 E C 2.068 178.600 176.600 -0.112 0.000 0.994 49 E CA 1.802 58.154 56.400 -0.080 0.000 0.801 49 E CB -0.429 29.255 29.700 -0.026 0.000 0.743 49 E HN 0.558 nan 8.360 nan 0.000 0.453 50 Q N -0.151 119.596 119.800 -0.089 0.000 2.197 50 Q HA -0.155 4.185 4.340 0.000 0.000 0.207 50 Q C 2.170 178.104 176.000 -0.110 0.000 0.984 50 Q CA 1.631 57.387 55.803 -0.077 0.000 0.869 50 Q CB -0.120 28.587 28.738 -0.051 0.000 0.906 50 Q HN 0.282 nan 8.270 nan 0.000 0.426 51 R N 1.226 121.621 120.500 -0.175 0.000 2.307 51 R HA 0.013 4.353 4.340 0.000 0.000 0.199 51 R C 0.938 177.106 176.300 -0.220 0.000 1.000 51 R CA 0.182 56.159 56.100 -0.203 0.000 1.023 51 R CB -0.118 30.018 30.300 -0.272 0.000 0.908 51 R HN 0.235 nan 8.270 nan 0.000 0.473 52 K N 0.000 120.269 120.400 -0.218 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.180 56.287 -0.179 0.000 0.000 52 K CB 0.000 32.415 32.500 -0.142 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000