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 1ijd_1_E DATA FIRST_RESID 2 DATA SEQUENCE NQGKIWTVVP PAFGLPLMLG AVAITALLVH AAVLTHTTWY AAFLQ 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.495 175.510 -0.024 0.000 1.280 2 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 2 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 3 Q N 0.513 120.291 119.800 -0.036 0.000 2.179 3 Q HA 0.379 4.715 4.340 -0.007 0.000 0.213 3 Q C 1.366 177.300 176.000 -0.110 0.000 0.833 3 Q CA 0.437 56.194 55.803 -0.078 0.000 0.990 3 Q CB 0.831 29.509 28.738 -0.100 0.000 1.132 3 Q HN 0.448 nan 8.270 nan 0.000 0.493 4 G N 1.536 110.311 108.800 -0.042 0.000 2.470 4 G HA2 -0.209 3.746 3.960 -0.007 0.000 0.220 4 G HA3 -0.209 3.746 3.960 -0.007 0.000 0.220 4 G C 1.404 176.285 174.900 -0.031 0.000 1.121 4 G CA 0.266 45.368 45.100 0.003 0.000 0.766 4 G HN 0.141 nan 8.290 nan 0.000 0.553 5 K N 0.026 120.397 120.400 -0.049 0.000 2.574 5 K HA 0.072 4.388 4.320 -0.007 0.000 0.193 5 K C 1.970 178.509 176.600 -0.101 0.000 1.035 5 K CA 0.082 56.350 56.287 -0.030 0.000 0.982 5 K CB -0.015 32.473 32.500 -0.020 0.000 0.795 5 K HN 0.458 nan 8.250 nan 0.000 0.491 6 I N -0.377 120.023 120.570 -0.285 0.000 2.493 6 I HA -0.204 3.962 4.170 -0.007 0.000 0.254 6 I C 1.369 177.270 176.117 -0.361 0.000 1.160 6 I CA 1.177 62.235 61.300 -0.403 0.000 1.445 6 I CB -0.011 37.605 38.000 -0.640 0.000 1.086 6 I HN 0.188 nan 8.210 nan 0.000 0.433 7 W N 0.341 121.646 121.300 0.009 0.000 2.611 7 W HA -0.109 4.547 4.660 -0.007 0.000 0.251 7 W C 2.542 179.078 176.519 0.027 0.000 1.265 7 W CA 0.739 58.093 57.345 0.016 0.000 1.295 7 W CB -0.707 28.756 29.460 0.005 0.000 1.129 7 W HN 0.251 nan 8.180 nan 0.000 0.630 8 T N -2.780 111.874 114.554 0.167 0.000 3.118 8 T HA -0.043 4.303 4.350 -0.007 0.000 0.260 8 T C 1.182 175.934 174.700 0.088 0.000 1.139 8 T CA 1.215 63.383 62.100 0.115 0.000 1.085 8 T CB -0.418 68.492 68.868 0.070 0.000 0.934 8 T HN 0.027 nan 8.240 nan 0.000 0.518 9 V N -0.958 119.002 119.914 0.077 0.000 3.572 9 V HA 0.443 4.559 4.120 -0.007 0.000 0.260 9 V C 0.359 176.523 176.094 0.117 0.000 1.324 9 V CA -0.436 61.900 62.300 0.060 0.000 1.068 9 V CB 0.713 32.539 31.823 0.006 0.000 0.837 9 V HN 0.317 nan 8.190 nan 0.000 0.450 10 V N 2.501 122.523 119.914 0.181 0.000 2.532 10 V HA 0.407 4.523 4.120 -0.007 0.000 0.294 10 V C -2.850 173.541 176.094 0.494 0.000 1.036 10 V CA -1.525 60.974 62.300 0.331 0.000 0.876 10 V CB 2.270 34.222 31.823 0.216 0.000 1.012 10 V HN 0.144 nan 8.190 nan 0.000 0.432 11 P HA 0.102 nan 4.420 nan 0.000 0.257 11 P C -1.688 175.825 177.300 0.355 0.000 1.269 11 P CA -1.078 62.261 63.100 0.398 0.000 1.122 11 P CB 0.039 31.954 31.700 0.360 0.000 1.285 12 P HA -0.267 nan 4.420 nan 0.000 0.221 12 P C 0.986 178.192 177.300 -0.157 0.000 1.140 12 P CA 1.511 64.439 63.100 -0.287 0.000 0.797 12 P CB -0.179 31.054 31.700 -0.779 0.000 0.756 13 A N -1.323 121.511 122.820 0.022 0.000 2.119 13 A HA 0.006 4.322 4.320 -0.007 0.000 0.216 13 A C 1.798 179.448 177.584 0.111 0.000 1.152 13 A CA 0.727 52.780 52.037 0.027 0.000 0.708 13 A CB -1.217 17.815 19.000 0.053 0.000 0.805 13 A HN 0.366 nan 8.150 nan 0.000 0.460 14 F N -1.758 118.210 119.950 0.030 0.000 2.553 14 F HA 0.375 4.898 4.527 -0.007 0.000 0.282 14 F C 1.811 177.664 175.800 0.088 0.000 1.089 14 F CA 0.777 58.807 58.000 0.050 0.000 1.411 14 F CB -0.467 38.567 39.000 0.056 0.000 1.125 14 F HN 0.018 nan 8.300 nan 0.000 0.610 15 G N 1.486 109.750 108.800 -0.893 0.000 2.421 15 G HA2 -0.134 3.822 3.960 -0.007 0.000 0.217 15 G HA3 -0.134 3.822 3.960 -0.007 0.000 0.217 15 G C 1.426 176.234 174.900 -0.154 0.000 1.143 15 G CA 1.013 45.669 45.100 -0.739 0.000 0.784 15 G HN 0.359 nan 8.290 nan 0.000 0.541 16 L N 1.644 122.777 121.223 -0.149 0.000 2.023 16 L HA 0.144 4.479 4.340 -0.007 0.000 0.205 16 L C -0.044 176.786 176.870 -0.066 0.000 1.073 16 L CA 1.431 56.209 54.840 -0.104 0.000 0.745 16 L CB -0.934 40.975 42.059 -0.250 0.000 0.900 16 L HN 0.077 nan 8.230 nan 0.000 0.435 17 P HA -0.179 nan 4.420 nan 0.000 0.219 17 P C 1.953 179.236 177.300 -0.028 0.000 1.146 17 P CA 1.059 64.137 63.100 -0.037 0.000 0.808 17 P CB -0.059 31.631 31.700 -0.017 0.000 0.779 18 L N -0.811 120.374 121.223 -0.063 0.000 1.955 18 L HA -0.160 4.175 4.340 -0.007 0.000 0.213 18 L C 2.607 179.462 176.870 -0.024 0.000 1.072 18 L CA 2.054 56.864 54.840 -0.050 0.000 0.755 18 L CB -1.422 40.561 42.059 -0.127 0.000 0.888 18 L HN -0.143 nan 8.230 nan 0.000 0.432 19 M N -1.278 118.311 119.600 -0.019 0.000 2.113 19 M HA -0.325 4.151 4.480 -0.007 0.000 0.255 19 M C 2.227 178.531 176.300 0.008 0.000 1.073 19 M CA 2.001 57.306 55.300 0.009 0.000 1.091 19 M CB -0.720 31.910 32.600 0.049 0.000 1.309 19 M HN 0.326 nan 8.290 nan 0.000 0.407 20 L N -0.882 120.343 121.223 0.003 0.000 2.093 20 L HA -0.115 4.221 4.340 -0.007 0.000 0.208 20 L C 2.682 179.553 176.870 0.001 0.000 1.085 20 L CA 1.402 56.242 54.840 0.001 0.000 0.755 20 L CB -1.417 40.637 42.059 -0.008 0.000 0.904 20 L HN 0.439 nan 8.230 nan 0.000 0.435 21 G N -0.150 108.651 108.800 0.001 0.000 2.418 21 G HA2 -0.230 3.725 3.960 -0.007 0.000 0.217 21 G HA3 -0.230 3.725 3.960 -0.007 0.000 0.217 21 G C 1.756 176.660 174.900 0.007 0.000 1.158 21 G CA 0.812 45.914 45.100 0.005 0.000 0.771 21 G HN 0.462 nan 8.290 nan 0.000 0.545 22 A N -0.019 122.806 122.820 0.009 0.000 1.968 22 A HA 0.194 4.510 4.320 -0.007 0.000 0.217 22 A C 2.569 180.160 177.584 0.011 0.000 1.169 22 A CA 1.488 53.532 52.037 0.011 0.000 0.638 22 A CB -0.428 18.578 19.000 0.011 0.000 0.812 22 A HN 0.226 nan 8.150 nan 0.000 0.446 23 V N 0.063 119.983 119.914 0.010 0.000 2.233 23 V HA -0.315 3.801 4.120 -0.007 0.000 0.247 23 V C 3.100 179.199 176.094 0.009 0.000 1.050 23 V CA 2.163 64.470 62.300 0.012 0.000 1.010 23 V CB -1.333 30.497 31.823 0.011 0.000 0.637 23 V HN 0.612 nan 8.190 nan 0.000 0.444 24 A N -0.171 122.651 122.820 0.003 0.000 1.917 24 A HA -0.224 4.091 4.320 -0.007 0.000 0.219 24 A C 2.088 179.669 177.584 -0.005 0.000 1.182 24 A CA 2.249 54.283 52.037 -0.006 0.000 0.633 24 A CB -0.617 18.379 19.000 -0.007 0.000 0.819 24 A HN 0.428 nan 8.150 nan 0.000 0.448 25 I N -0.017 120.556 120.570 0.004 0.000 2.142 25 I HA -0.173 3.993 4.170 -0.007 0.000 0.240 25 I C 2.595 178.722 176.117 0.016 0.000 1.078 25 I CA 1.997 63.302 61.300 0.009 0.000 1.343 25 I CB -1.643 36.365 38.000 0.013 0.000 1.046 25 I HN 0.253 nan 8.210 nan 0.000 0.405 26 T N 1.037 115.603 114.554 0.020 0.000 2.685 26 T HA -0.239 4.107 4.350 -0.007 0.000 0.268 26 T C 1.938 176.667 174.700 0.049 0.000 1.034 26 T CA 1.774 63.892 62.100 0.030 0.000 1.149 26 T CB -0.468 68.415 68.868 0.026 0.000 0.860 26 T HN 0.468 nan 8.240 nan 0.000 0.449 27 A N 0.685 123.530 122.820 0.041 0.000 1.968 27 A HA 0.111 4.426 4.320 -0.007 0.000 0.217 27 A C 2.279 179.907 177.584 0.073 0.000 1.169 27 A CA 0.922 53.004 52.037 0.074 0.000 0.638 27 A CB -0.603 18.411 19.000 0.023 0.000 0.812 27 A HN 0.488 nan 8.150 nan 0.000 0.446 28 L N -0.524 120.701 121.223 0.003 0.000 2.056 28 L HA -0.149 4.187 4.340 -0.007 0.000 0.207 28 L C 2.534 179.458 176.870 0.089 0.000 1.078 28 L CA 0.830 55.671 54.840 0.001 0.000 0.749 28 L CB -0.647 41.404 42.059 -0.014 0.000 0.901 28 L HN 0.360 nan 8.230 nan 0.000 0.433 29 L N -0.550 120.715 121.223 0.070 0.000 1.971 29 L HA -0.265 4.071 4.340 -0.007 0.000 0.215 29 L C 2.609 179.537 176.870 0.096 0.000 1.072 29 L CA 1.431 56.313 54.840 0.070 0.000 0.758 29 L CB -0.807 41.279 42.059 0.044 0.000 0.889 29 L HN 0.097 nan 8.230 nan 0.000 0.433 30 V N -0.779 119.202 119.914 0.112 0.000 2.392 30 V HA -0.315 3.800 4.120 -0.007 0.000 0.249 30 V C 2.350 178.520 176.094 0.126 0.000 1.059 30 V CA 1.847 64.205 62.300 0.097 0.000 1.051 30 V CB -0.851 31.023 31.823 0.085 0.000 0.658 30 V HN 0.425 nan 8.190 nan 0.000 0.455 31 H N 0.519 119.628 119.070 0.064 0.000 2.256 31 H HA -0.049 4.502 4.556 -0.008 0.000 0.299 31 H C 2.329 177.763 175.328 0.176 0.000 1.071 31 H CA 1.874 58.006 56.048 0.140 0.000 1.280 31 H CB -0.970 28.890 29.762 0.162 0.000 1.370 31 H HN 0.373 nan 8.280 nan 0.000 0.490 32 A N 1.072 124.039 122.820 0.245 0.000 1.944 32 A HA -0.334 3.982 4.320 -0.007 0.000 0.222 32 A C 2.564 180.221 177.584 0.121 0.000 1.237 32 A CA 2.840 54.959 52.037 0.136 0.000 0.668 32 A CB -1.465 17.590 19.000 0.092 0.000 0.830 32 A HN 0.544 nan 8.150 nan 0.000 0.471 33 A N -1.059 121.819 122.820 0.096 0.000 1.828 33 A HA -0.020 4.296 4.320 -0.007 0.000 0.215 33 A C 2.193 179.839 177.584 0.102 0.000 1.203 33 A CA 1.963 54.030 52.037 0.050 0.000 0.614 33 A CB -1.302 17.671 19.000 -0.045 0.000 0.844 33 A HN 0.650 nan 8.150 nan 0.000 0.445 34 V N -0.146 119.798 119.914 0.050 0.000 2.439 34 V HA -0.283 3.833 4.120 -0.007 0.000 0.253 34 V C 2.551 178.695 176.094 0.082 0.000 1.074 34 V CA 2.201 64.508 62.300 0.011 0.000 1.076 34 V CB -0.831 30.930 31.823 -0.103 0.000 0.664 34 V HN 0.598 nan 8.190 nan 0.000 0.461 35 L N 0.809 122.162 121.223 0.216 0.000 2.141 35 L HA -0.092 4.244 4.340 -0.007 0.000 0.209 35 L C 2.277 179.101 176.870 -0.077 0.000 1.094 35 L CA 2.495 57.339 54.840 0.007 0.000 0.763 35 L CB -0.487 41.427 42.059 -0.242 0.000 0.908 35 L HN 0.572 nan 8.230 nan 0.000 0.437 36 T N -5.557 109.023 114.554 0.045 0.000 3.092 36 T HA 0.169 4.515 4.350 -0.007 0.000 0.258 36 T C 0.368 174.956 174.700 -0.186 0.000 1.031 36 T CA 0.097 62.175 62.100 -0.036 0.000 0.925 36 T CB -0.360 68.513 68.868 0.008 0.000 1.036 36 T HN 0.433 nan 8.240 nan 0.000 0.544 37 H N 1.242 120.269 119.070 -0.073 0.000 2.865 37 H HA 0.360 4.914 4.556 -0.003 0.000 0.247 37 H C 0.412 175.689 175.328 -0.084 0.000 1.181 37 H CA -0.262 55.752 56.048 -0.056 0.000 0.975 37 H CB 0.552 30.298 29.762 -0.027 0.000 1.899 37 H HN 0.521 nan 8.280 nan 0.000 0.651 38 T N -3.138 111.357 114.554 -0.098 0.000 2.907 38 T HA 0.308 4.654 4.350 -0.007 0.000 0.290 38 T C 1.322 175.914 174.700 -0.181 0.000 1.066 38 T CA -0.114 61.856 62.100 -0.216 0.000 1.012 38 T CB 2.085 70.483 68.868 -0.784 0.000 1.184 38 T HN 0.094 nan 8.240 nan 0.000 0.522 39 T N -2.278 112.230 114.554 -0.075 0.000 3.057 39 T HA 0.057 4.403 4.350 -0.007 0.000 0.254 39 T C 1.543 176.281 174.700 0.063 0.000 1.094 39 T CA 0.189 62.290 62.100 0.001 0.000 1.088 39 T CB -0.351 68.564 68.868 0.077 0.000 0.934 39 T HN 0.841 nan 8.240 nan 0.000 0.497 40 W N -0.716 120.656 121.300 0.118 0.000 2.630 40 W HA 0.124 4.783 4.660 -0.003 0.000 0.271 40 W C 1.745 178.396 176.519 0.221 0.000 1.244 40 W CA -0.278 57.145 57.345 0.130 0.000 1.353 40 W CB -0.982 28.526 29.460 0.079 0.000 1.080 40 W HN 0.044 nan 8.180 nan 0.000 0.594 41 Y N 3.015 122.976 120.300 -0.565 0.000 1.979 41 Y HA -0.303 4.244 4.550 -0.005 0.000 0.262 41 Y C 2.897 178.816 175.900 0.032 0.000 1.142 41 Y CA 2.709 60.594 58.100 -0.359 0.000 1.096 41 Y CB -1.327 36.732 38.460 -0.669 0.000 0.958 41 Y HN 0.022 nan 8.280 nan 0.000 0.484 42 A N 0.299 123.128 122.820 0.015 0.000 1.948 42 A HA -0.165 4.151 4.320 -0.007 0.000 0.220 42 A C 2.530 180.165 177.584 0.084 0.000 1.177 42 A CA 2.525 54.539 52.037 -0.039 0.000 0.636 42 A CB -1.475 17.466 19.000 -0.098 0.000 0.815 42 A HN 0.641 nan 8.150 nan 0.000 0.449 43 A N -0.870 122.045 122.820 0.158 0.000 1.892 43 A HA -0.147 4.169 4.320 -0.007 0.000 0.218 43 A C 2.024 179.737 177.584 0.215 0.000 1.188 43 A CA 1.842 53.987 52.037 0.181 0.000 0.631 43 A CB -0.844 18.302 19.000 0.243 0.000 0.822 43 A HN 0.814 nan 8.150 nan 0.000 0.447 44 F N 0.887 120.953 119.950 0.192 0.000 2.091 44 F HA -0.204 4.318 4.527 -0.008 0.000 0.299 44 F C 1.761 177.641 175.800 0.133 0.000 1.103 44 F CA 2.031 60.150 58.000 0.198 0.000 1.228 44 F CB -0.442 38.744 39.000 0.309 0.000 0.984 44 F HN 0.153 nan 8.300 nan 0.000 0.477 45 L N -0.357 120.849 121.223 -0.028 0.000 2.549 45 L HA -0.091 4.245 4.340 -0.007 0.000 0.229 45 L C 1.369 178.158 176.870 -0.134 0.000 1.158 45 L CA 0.438 55.182 54.840 -0.161 0.000 0.842 45 L CB -0.796 41.233 42.059 -0.050 0.000 0.952 45 L HN 0.262 nan 8.230 nan 0.000 0.452 46 Q N 0.000 119.755 119.800 -0.075 0.000 2.315 46 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 46 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 46 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 46 Q HN 0.000 nan 8.270 nan 0.000 0.481