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 2kih_1_B DATA FIRST_RESID 23 DATA SEQUENCE SDPLVVAANI IGILHLILWI LDRLFFKSIY RFFEHGLK 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 23 S HA 0.000 4.472 4.470 0.003 0.000 0.327 23 S C 0.000 174.602 174.600 0.003 0.000 1.055 23 S CA 0.000 58.202 58.200 0.003 0.000 1.107 23 S CB 0.000 63.202 63.200 0.004 0.000 0.593 24 D N 2.019 122.421 120.400 0.003 0.000 2.337 24 D HA 0.275 4.916 4.640 0.002 0.000 0.238 24 D C -1.857 174.445 176.300 0.003 0.000 1.331 24 D CA -1.429 52.572 54.000 0.003 0.000 0.967 24 D CB 1.223 42.024 40.800 0.002 0.000 1.382 24 D HN -0.129 8.243 8.370 0.004 0.000 0.549 25 P HA -0.117 4.306 4.420 0.005 0.000 0.226 25 P C 0.545 177.847 177.300 0.004 0.000 1.146 25 P CA 1.102 64.204 63.100 0.004 0.000 0.773 25 P CB 0.246 31.948 31.700 0.004 0.000 0.772 26 L N -0.810 120.414 121.223 0.003 0.000 2.007 26 L HA -0.174 4.167 4.340 0.002 0.000 0.205 26 L C 1.361 178.232 176.870 0.002 0.000 1.073 26 L CA 3.417 58.258 54.840 0.002 0.000 0.744 26 L CB -0.209 41.850 42.059 0.001 0.000 0.898 26 L HN -0.341 8.092 8.230 0.002 -0.201 0.435 27 V N -1.395 118.520 119.914 0.002 0.000 2.379 27 V HA -0.411 3.710 4.120 0.001 0.000 0.245 27 V C 2.107 178.204 176.094 0.004 0.000 1.044 27 V CA 3.855 66.156 62.300 0.002 0.000 1.036 27 V CB -0.538 31.286 31.823 0.002 0.000 0.664 27 V HN -0.667 7.524 8.190 0.002 0.000 0.453 28 V N 0.092 120.009 119.914 0.005 0.000 2.287 28 V HA -0.481 3.643 4.120 0.007 0.000 0.248 28 V C 1.678 177.777 176.094 0.008 0.000 1.053 28 V CA 3.585 65.889 62.300 0.007 0.000 1.027 28 V CB -1.830 29.997 31.823 0.007 0.000 0.646 28 V HN -0.149 8.044 8.190 0.004 0.000 0.447 29 A N -0.990 121.834 122.820 0.007 0.000 1.873 29 A HA -0.409 3.916 4.320 0.009 0.000 0.218 29 A C 1.856 179.445 177.584 0.008 0.000 1.193 29 A CA 3.271 55.312 52.037 0.008 0.000 0.629 29 A CB -1.059 17.945 19.000 0.006 0.000 0.826 29 A HN -0.348 7.690 8.150 0.006 0.115 0.447 30 A N -1.878 120.945 122.820 0.006 0.000 1.883 30 A HA -0.407 3.915 4.320 0.004 0.000 0.217 30 A C 2.034 179.623 177.584 0.009 0.000 1.186 30 A CA 3.103 55.143 52.037 0.005 0.000 0.624 30 A CB -0.752 18.248 19.000 0.001 0.000 0.822 30 A HN -0.458 7.695 8.150 0.004 0.000 0.444 31 N N -1.251 117.455 118.700 0.010 0.000 2.132 31 N HA -0.369 4.379 4.740 0.013 0.000 0.191 31 N C 2.192 177.714 175.510 0.020 0.000 1.015 31 N CA 3.053 56.111 53.050 0.013 0.000 0.864 31 N CB -0.439 38.055 38.487 0.012 0.000 1.006 31 N HN -0.203 8.181 8.380 0.008 0.000 0.430 32 I N -0.597 119.984 120.570 0.019 0.000 2.315 32 I HA -0.418 3.767 4.170 0.026 0.000 0.248 32 I C 1.640 177.776 176.117 0.032 0.000 1.117 32 I CA 3.984 65.299 61.300 0.025 0.000 1.404 32 I CB -0.011 38.002 38.000 0.021 0.000 1.071 32 I HN -0.259 7.855 8.210 0.015 0.106 0.419 33 I N -0.027 120.559 120.570 0.026 0.000 2.335 33 I HA -0.497 3.694 4.170 0.036 0.000 0.251 33 I C 1.446 177.591 176.117 0.048 0.000 1.129 33 I CA 3.217 64.535 61.300 0.030 0.000 1.402 33 I CB -0.396 37.612 38.000 0.013 0.000 1.069 33 I HN -0.612 7.509 8.210 0.019 0.101 0.424 34 G N -0.344 108.482 108.800 0.042 0.000 2.424 34 G HA2 -0.270 3.733 3.960 0.071 0.000 0.214 34 G HA3 -0.270 3.716 3.960 0.043 0.000 0.214 34 G C 0.553 175.500 174.900 0.078 0.000 1.202 34 G CA 1.857 46.992 45.100 0.059 0.000 0.793 34 G HN -0.419 7.767 8.290 0.031 0.123 0.534 35 I N 2.326 122.930 120.570 0.056 0.000 2.800 35 I HA -0.383 3.820 4.170 0.054 0.000 0.266 35 I C 1.014 177.170 176.117 0.066 0.000 1.249 35 I CA 2.351 63.684 61.300 0.054 0.000 1.458 35 I CB 0.126 38.150 38.000 0.040 0.000 1.093 35 I HN -0.429 7.807 8.210 0.044 0.000 0.466 36 L N 0.820 122.090 121.223 0.078 0.000 2.049 36 L HA -0.420 3.962 4.340 0.069 0.000 0.203 36 L C 0.805 177.753 176.870 0.130 0.000 1.074 36 L CA 3.707 58.600 54.840 0.088 0.000 0.749 36 L CB -0.399 41.708 42.059 0.080 0.000 0.907 36 L HN -0.209 7.961 8.230 0.075 0.105 0.439 37 H N -0.228 118.865 119.070 0.038 0.000 2.422 37 H HA -0.360 4.230 4.556 0.057 0.000 0.298 37 H C 2.351 177.731 175.328 0.086 0.000 1.098 37 H CA 3.572 59.649 56.048 0.049 0.000 1.315 37 H CB 0.825 30.598 29.762 0.017 0.000 1.382 37 H HN -0.658 7.751 8.280 0.215 0.000 0.523 38 L N -0.281 120.974 121.223 0.055 0.000 1.973 38 L HA -0.302 4.037 4.340 -0.002 0.000 0.208 38 L C 1.425 178.333 176.870 0.064 0.000 1.073 38 L CA 3.285 58.146 54.840 0.035 0.000 0.746 38 L CB 0.211 42.304 42.059 0.055 0.000 0.891 38 L HN -0.216 8.068 8.230 0.116 0.015 0.433 39 I N -1.364 119.240 120.570 0.058 0.000 2.300 39 I HA -0.547 3.651 4.170 0.047 0.000 0.252 39 I C 2.305 178.447 176.117 0.042 0.000 1.119 39 I CA 3.775 65.105 61.300 0.049 0.000 1.384 39 I CB -0.210 37.817 38.000 0.045 0.000 1.062 39 I HN -0.186 7.952 8.210 0.059 0.108 0.426 40 L N -1.168 120.081 121.223 0.043 0.000 2.072 40 L HA -0.208 4.145 4.340 0.022 0.000 0.205 40 L C 1.849 178.735 176.870 0.026 0.000 1.079 40 L CA 2.992 57.851 54.840 0.031 0.000 0.752 40 L CB -0.945 41.145 42.059 0.051 0.000 0.906 40 L HN 0.031 8.171 8.230 0.047 0.118 0.436 41 W N 0.019 121.209 121.300 -0.185 0.000 2.352 41 W HA -0.389 4.160 4.660 -0.185 0.000 0.322 41 W C 2.250 178.708 176.519 -0.101 0.000 1.208 41 W CA 3.309 60.546 57.345 -0.181 0.000 1.286 41 W CB 0.219 29.539 29.460 -0.233 0.000 1.167 41 W HN -0.540 7.613 8.180 0.100 0.088 0.469 42 I N -1.909 118.622 120.570 -0.064 0.000 2.361 42 I HA -0.544 3.445 4.170 -0.301 0.000 0.251 42 I C 1.801 177.842 176.117 -0.127 0.000 1.133 42 I CA 3.918 65.130 61.300 -0.147 0.000 1.413 42 I CB -0.022 37.984 38.000 0.010 0.000 1.073 42 I HN -0.408 7.893 8.210 0.151 0.000 0.424 43 L N -0.333 120.853 121.223 -0.061 0.000 2.046 43 L HA -0.396 3.961 4.340 0.028 0.000 0.208 43 L C 1.122 178.005 176.870 0.021 0.000 1.077 43 L CA 3.458 58.300 54.840 0.004 0.000 0.747 43 L CB -0.827 41.248 42.059 0.028 0.000 0.896 43 L HN -0.430 7.765 8.230 -0.034 0.014 0.432 44 D N -3.255 117.054 120.400 -0.153 0.000 2.269 44 D HA -0.127 4.243 4.640 -0.450 0.000 0.208 44 D C 2.978 179.086 176.300 -0.320 0.000 0.963 44 D CA 3.199 56.981 54.000 -0.363 0.000 0.864 44 D CB 0.062 40.575 40.800 -0.478 0.000 0.936 44 D HN -0.508 7.751 8.370 -0.185 0.000 0.505 45 R N -0.654 119.629 120.500 -0.360 0.000 2.073 45 R HA -0.215 3.871 4.340 -0.424 0.000 0.229 45 R C 1.509 177.763 176.300 -0.076 0.000 1.120 45 R CA 2.059 57.950 56.100 -0.349 0.000 0.967 45 R CB -0.150 29.861 30.300 -0.480 0.000 0.862 45 R HN -0.541 7.337 8.270 -0.398 0.153 0.436 46 L N -3.970 117.263 121.223 0.016 0.000 2.456 46 L HA -0.278 4.058 4.340 -0.007 0.000 0.225 46 L C 0.388 177.314 176.870 0.094 0.000 1.142 46 L CA 1.384 56.251 54.840 0.044 0.000 0.796 46 L CB -0.628 41.451 42.059 0.034 0.000 0.920 46 L HN -0.785 7.439 8.230 -0.011 0.000 0.446 47 F N -2.269 117.619 119.950 -0.103 0.000 2.578 47 F HA -0.160 4.369 4.527 0.003 0.000 0.376 47 F C 1.048 176.826 175.800 -0.036 0.000 1.085 47 F CA 1.240 59.210 58.000 -0.050 0.000 1.260 47 F CB 0.389 39.337 39.000 -0.087 0.000 1.095 47 F HN -0.907 7.587 8.300 0.488 0.098 0.573 48 F N 5.659 125.611 119.950 0.004 0.000 2.558 48 F HA -0.239 4.283 4.527 -0.008 0.000 0.298 48 F C 0.206 176.006 175.800 0.000 0.000 1.119 48 F CA 1.428 59.426 58.000 -0.004 0.000 1.451 48 F CB 0.709 39.699 39.000 -0.017 0.000 1.091 48 F HN 0.063 8.467 8.300 0.174 0.000 0.563 49 K N -1.212 119.306 120.400 0.197 0.000 1.850 49 K HA -0.261 4.118 4.320 0.098 0.000 0.415 49 K C -1.922 174.715 176.600 0.062 0.000 1.767 49 K CA 1.396 57.724 56.287 0.068 0.000 0.759 49 K CB -0.320 32.118 32.500 -0.103 0.000 1.141 49 K HN -0.338 8.025 8.250 0.256 0.041 0.757 50 S N -3.133 112.501 115.700 -0.111 0.000 2.635 50 S HA 0.135 4.496 4.470 -0.182 0.000 0.327 50 S C 0.159 174.523 174.600 -0.393 0.000 0.917 50 S CA -0.195 57.786 58.200 -0.364 0.000 0.827 50 S CB 1.448 64.230 63.200 -0.696 0.000 1.065 50 S HN -0.140 8.065 8.310 -0.174 0.000 0.474 51 I N 3.235 123.647 120.570 -0.262 0.000 2.500 51 I HA -0.272 3.880 4.170 -0.030 0.000 0.252 51 I C 1.194 177.356 176.117 0.074 0.000 1.142 51 I CA 2.920 64.200 61.300 -0.033 0.000 1.451 51 I CB 0.228 38.272 38.000 0.073 0.000 1.093 51 I HN 0.587 8.714 8.210 -0.139 0.000 0.430 52 Y N -1.637 118.786 120.300 0.205 0.000 2.220 52 Y HA -0.086 4.631 4.550 0.278 0.000 0.291 52 Y C 1.431 177.532 175.900 0.334 0.000 1.129 52 Y CA 2.108 60.362 58.100 0.257 0.000 1.161 52 Y CB -2.019 36.544 38.460 0.173 0.000 0.997 52 Y HN -0.378 7.633 8.280 -0.449 0.000 0.522 53 R N -0.488 119.939 120.500 -0.121 0.000 2.120 53 R HA -0.332 4.250 4.340 0.240 -0.097 0.234 53 R C 2.265 178.686 176.300 0.201 0.000 1.123 53 R CA 3.385 59.550 56.100 0.108 0.000 0.975 53 R CB -0.700 29.596 30.300 -0.007 0.000 0.866 53 R HN 0.056 7.724 8.270 -1.004 0.000 0.446 54 F N -0.781 119.170 119.950 0.002 0.000 2.234 54 F HA -0.231 4.307 4.527 0.018 0.000 0.296 54 F C 1.667 177.538 175.800 0.117 0.000 1.089 54 F CA 2.764 60.789 58.000 0.043 0.000 1.343 54 F CB 0.197 39.205 39.000 0.013 0.000 1.040 54 F HN -0.771 7.670 8.300 0.264 0.018 0.498 55 F N 0.187 120.253 119.950 0.193 0.000 2.187 55 F HA -0.268 4.329 4.527 0.116 0.000 0.295 55 F C 1.092 176.948 175.800 0.093 0.000 1.091 55 F CA 2.938 61.016 58.000 0.130 0.000 1.308 55 F CB 0.822 39.901 39.000 0.131 0.000 1.030 55 F HN -0.523 8.076 8.300 0.499 0.000 0.487 56 E N -0.827 119.238 120.200 -0.224 0.000 2.230 56 E HA -0.349 3.429 4.350 -0.953 0.000 0.192 56 E C 1.414 177.874 176.600 -0.232 0.000 0.987 56 E CA 2.532 58.693 56.400 -0.398 0.000 0.841 56 E CB -0.392 29.359 29.700 0.085 0.000 0.783 56 E HN 0.214 8.774 8.360 0.333 0.000 0.481 57 H N -0.819 118.140 119.070 -0.185 0.000 2.547 57 H HA 0.063 4.528 4.556 -0.151 0.000 0.272 57 H C 0.791 175.967 175.328 -0.252 0.000 0.971 57 H CA 1.899 57.834 56.048 -0.187 0.000 1.245 57 H CB 0.822 30.484 29.762 -0.168 0.000 1.440 57 H HN -0.325 7.958 8.280 0.048 0.025 0.540 58 G N -1.307 107.419 108.800 -0.122 0.000 2.447 58 G HA2 -0.070 3.825 3.960 -0.108 0.000 0.211 58 G HA3 -0.070 3.868 3.960 -0.154 -0.070 0.211 58 G C 0.377 175.178 174.900 -0.165 0.000 1.184 58 G CA 0.585 45.598 45.100 -0.145 0.000 0.813 58 G HN -0.402 7.716 8.290 -0.141 0.087 0.540 59 L N -1.852 119.218 121.223 -0.255 0.000 2.599 59 L HA -0.116 4.135 4.340 -0.147 0.000 0.230 59 L C 0.255 176.977 176.870 -0.248 0.000 1.141 59 L CA -0.625 54.071 54.840 -0.241 0.000 0.877 59 L CB -0.150 41.719 42.059 -0.316 0.000 1.009 59 L HN -0.609 7.411 8.230 -0.349 0.000 0.447 60 K N 0.000 120.238 120.400 -0.271 0.000 0.000 60 K HA 0.000 4.217 4.320 -0.286 -0.068 0.000 60 K CA 0.000 56.141 56.287 -0.243 0.000 0.000 60 K CB 0.000 32.391 32.500 -0.183 0.000 0.000 60 K HN 0.000 7.886 8.250 -0.281 0.195 0.000