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 2otk_1_C DATA FIRST_RESID 16 DATA SEQUENCE KLVFFAEDVG SNKGAIIGLM VGGVV 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 16 K HA 0.000 4.346 4.320 0.043 0.000 0.191 16 K C 0.000 176.636 176.600 0.060 0.000 0.988 16 K CA 0.000 56.313 56.287 0.044 0.000 0.838 16 K CB 0.000 32.524 32.500 0.040 0.000 1.064 17 L N 1.706 122.976 121.223 0.079 0.000 2.370 17 L HA 0.811 5.412 4.340 0.103 -0.199 0.266 17 L C -0.664 176.297 176.870 0.151 0.000 1.002 17 L CA -0.905 54.003 54.840 0.113 0.000 0.818 17 L CB 3.176 45.312 42.059 0.129 0.000 1.325 17 L HN 0.198 8.472 8.230 0.073 0.000 0.418 18 V N 1.661 121.688 119.914 0.189 0.000 2.808 18 V HA 0.256 4.515 4.120 0.231 0.000 0.308 18 V C -1.723 174.543 176.094 0.287 0.000 1.099 18 V CA -0.874 61.567 62.300 0.236 0.000 0.920 18 V CB 3.498 35.435 31.823 0.191 0.000 1.014 18 V HN 0.289 8.578 8.190 0.166 0.000 0.425 19 F N 5.913 125.904 119.950 0.068 0.000 2.408 19 F HA 0.202 4.634 4.527 -0.157 0.000 0.344 19 F C 0.079 175.909 175.800 0.050 0.000 1.112 19 F CA -0.768 57.211 58.000 -0.035 0.000 1.096 19 F CB 1.753 40.717 39.000 -0.060 0.000 1.129 19 F HN 0.269 8.813 8.300 0.407 0.000 0.486 20 F N 2.371 122.311 119.950 -0.016 0.000 2.626 20 F HA 0.492 5.052 4.527 0.054 0.000 0.311 20 F C -2.834 172.956 175.800 -0.018 0.000 1.088 20 F CA -2.315 55.688 58.000 0.004 0.000 0.949 20 F CB 2.670 41.657 39.000 -0.022 0.000 1.322 20 F HN 0.744 8.446 8.300 -0.997 0.000 0.461 21 A N 0.269 123.221 122.820 0.219 0.000 2.331 21 A HA 0.687 5.213 4.320 0.004 -0.203 0.320 21 A C -1.082 176.633 177.584 0.217 0.000 1.138 21 A CA -1.375 50.737 52.037 0.125 0.000 0.790 21 A CB 2.048 21.094 19.000 0.077 0.000 1.206 21 A HN 0.265 8.579 8.150 0.273 0.000 0.470 22 E N 3.345 123.655 120.200 0.184 0.000 2.156 22 E HA 0.150 4.588 4.350 0.148 0.000 0.279 22 E C -1.250 175.397 176.600 0.078 0.000 0.965 22 E CA -1.446 55.045 56.400 0.151 0.000 0.789 22 E CB 2.698 32.502 29.700 0.172 0.000 1.098 22 E HN 0.418 8.744 8.360 0.122 0.107 0.397 23 D N 7.613 128.048 120.400 0.058 0.000 2.339 23 D HA -0.099 4.563 4.640 0.036 0.000 0.256 23 D C 0.201 176.519 176.300 0.030 0.000 1.214 23 D CA 0.948 54.971 54.000 0.038 0.000 0.877 23 D CB 0.132 40.950 40.800 0.030 0.000 1.111 23 D HN 0.434 8.838 8.370 0.058 0.000 0.478 24 V N 3.935 123.865 119.914 0.025 0.000 3.432 24 V HA 0.415 4.546 4.120 0.019 0.000 0.298 24 V C 0.342 176.444 176.094 0.014 0.000 1.464 24 V CA -1.891 60.421 62.300 0.020 0.000 1.046 24 V CB 1.233 33.068 31.823 0.020 0.000 0.887 24 V HN 0.039 8.244 8.190 0.025 0.000 0.441 25 G N 0.744 109.553 108.800 0.014 0.000 2.574 25 G HA2 -0.408 3.559 3.960 0.011 0.000 0.286 25 G HA3 -0.408 3.558 3.960 0.010 0.000 0.286 25 G C -1.581 173.325 174.900 0.010 0.000 1.212 25 G CA 0.243 45.350 45.100 0.011 0.000 0.979 25 G HN -0.432 7.868 8.290 0.017 0.000 0.557 26 S N -1.644 114.061 115.700 0.008 0.000 3.238 26 S HA -0.354 4.119 4.470 0.006 0.000 0.635 26 S C 0.654 175.258 174.600 0.006 0.000 2.771 26 S CA 0.737 58.941 58.200 0.006 0.000 2.973 26 S CB 0.270 63.474 63.200 0.006 0.000 0.332 26 S HN -0.078 8.236 8.310 0.007 0.000 1.788 27 N N 0.124 118.827 118.700 0.005 0.000 2.461 27 N HA 0.004 4.748 4.740 0.005 0.000 0.188 27 N C 0.066 175.580 175.510 0.006 0.000 1.134 27 N CA 0.823 53.876 53.050 0.005 0.000 0.878 27 N CB -0.139 38.351 38.487 0.004 0.000 0.972 27 N HN 0.373 8.756 8.380 0.005 0.000 0.456 28 K N -1.798 118.606 120.400 0.006 0.000 2.356 28 K HA 0.047 4.371 4.320 0.005 0.000 0.195 28 K C 0.062 176.667 176.600 0.009 0.000 1.037 28 K CA -0.039 56.252 56.287 0.006 0.000 1.014 28 K CB 0.417 32.921 32.500 0.006 0.000 0.815 28 K HN -0.505 7.645 8.250 0.007 0.104 0.507 29 G N -0.646 108.160 108.800 0.010 0.000 3.181 29 G HA2 -0.484 3.483 3.960 0.013 0.000 0.322 29 G HA3 -0.484 3.483 3.960 0.013 0.000 0.322 29 G C -1.658 173.252 174.900 0.017 0.000 1.246 29 G CA 1.367 46.474 45.100 0.013 0.000 0.989 29 G HN -0.168 8.089 8.290 0.009 0.039 0.607 30 A N 2.024 124.855 122.820 0.018 0.000 2.386 30 A HA 0.931 5.395 4.320 0.028 -0.127 0.308 30 A C -1.295 176.297 177.584 0.015 0.000 1.128 30 A CA -1.664 50.387 52.037 0.024 0.000 0.789 30 A CB 3.219 22.239 19.000 0.033 0.000 1.325 30 A HN -0.419 7.741 8.150 0.016 0.000 0.437 31 I N -0.157 120.422 120.570 0.015 0.000 2.404 31 I HA 0.250 4.410 4.170 -0.017 0.000 0.293 31 I C -0.918 175.160 176.117 -0.065 0.000 0.992 31 I CA -1.055 60.237 61.300 -0.013 0.000 1.149 31 I CB 3.205 41.204 38.000 -0.002 0.000 1.315 31 I HN 0.591 8.708 8.210 0.034 0.113 0.446 32 I N 7.104 127.608 120.570 -0.110 0.000 2.379 32 I HA 0.170 4.318 4.170 -0.259 -0.133 0.290 32 I C 0.366 176.218 176.117 -0.442 0.000 1.063 32 I CA -1.018 60.143 61.300 -0.231 0.000 1.351 32 I CB -0.810 37.135 38.000 -0.093 0.000 1.410 32 I HN 0.401 8.568 8.210 -0.072 0.000 0.505 33 G N 7.143 115.406 108.800 -0.896 0.000 2.620 33 G HA2 0.482 4.025 3.960 -0.695 0.000 0.301 33 G HA3 0.482 3.888 3.960 -0.923 0.000 0.301 33 G C -3.145 170.554 174.900 -2.001 0.000 1.347 33 G CA -0.671 43.740 45.100 -1.148 0.000 0.971 33 G HN 0.607 8.266 8.290 -1.052 0.000 0.488 34 L N -0.584 119.989 121.223 -1.083 0.000 2.354 34 L HA 1.069 5.104 4.340 -0.747 -0.143 0.264 34 L C -1.572 175.324 176.870 0.042 0.000 1.008 34 L CA -1.994 52.439 54.840 -0.678 0.000 0.819 34 L CB 3.979 45.538 42.059 -0.833 0.000 1.339 34 L HN 0.066 7.904 8.230 -0.653 0.000 0.420 35 M N 1.467 121.205 119.600 0.231 0.000 2.318 35 M HA 0.319 4.908 4.480 0.182 0.000 0.347 35 M C -1.731 174.626 176.300 0.095 0.000 1.175 35 M CA -0.450 54.962 55.300 0.187 0.000 1.075 35 M CB 2.598 35.294 32.600 0.160 0.000 1.614 35 M HN 0.858 9.166 8.290 0.218 0.113 0.456 36 V N 5.157 125.110 119.914 0.065 0.000 2.409 36 V HA 0.270 4.425 4.120 0.057 0.000 0.290 36 V C 0.065 176.181 176.094 0.038 0.000 1.017 36 V CA -1.285 61.044 62.300 0.049 0.000 0.841 36 V CB -0.191 31.654 31.823 0.036 0.000 1.003 36 V HN 0.042 8.268 8.190 0.061 0.000 0.426 37 G N 8.601 117.424 108.800 0.038 0.000 2.977 37 G HA2 -0.309 3.703 3.960 0.029 0.000 0.686 37 G HA3 -0.309 3.665 3.960 0.023 0.000 0.686 37 G C -0.062 174.851 174.900 0.022 0.000 1.088 37 G CA -0.711 44.406 45.100 0.028 0.000 0.845 37 G HN 0.791 9.011 8.290 0.046 0.098 0.565 38 G N 2.458 111.269 108.800 0.019 0.000 2.602 38 G HA2 -0.342 3.625 3.960 0.012 0.000 0.306 38 G HA3 -0.342 3.623 3.960 0.008 0.000 0.306 38 G C -1.769 173.137 174.900 0.009 0.000 1.301 38 G CA 0.151 45.258 45.100 0.012 0.000 0.974 38 G HN -0.138 8.164 8.290 0.020 0.000 0.547 39 V N 0.199 120.113 119.914 0.000 0.000 2.709 39 V HA 0.140 4.254 4.120 -0.010 0.000 0.308 39 V C -0.643 175.441 176.094 -0.018 0.000 1.062 39 V CA -1.340 60.954 62.300 -0.010 0.000 0.901 39 V CB 2.640 34.456 31.823 -0.011 0.000 1.003 39 V HN -0.196 7.994 8.190 -0.001 0.000 0.425 40 V N 0.000 119.894 119.914 -0.033 0.000 0.000 40 V HA 0.000 4.103 4.120 -0.028 0.000 0.000 40 V CA 0.000 62.276 62.300 -0.040 0.000 0.000 40 V CB 0.000 31.785 31.823 -0.063 0.000 0.000 40 V HN 0.000 8.165 8.190 -0.041 0.000 0.000