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 1k8a_1_I DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.068 176.117 -0.082 0.000 1.063 12 I CA 0.000 61.260 61.300 -0.066 0.000 1.566 12 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 13 P HA 0.025 nan 4.420 nan 0.000 0.261 13 P C 0.721 177.907 177.300 -0.191 0.000 1.173 13 P CA 0.660 63.694 63.100 -0.111 0.000 0.760 13 P CB 0.714 32.306 31.700 -0.180 0.000 0.783 14 E N 2.493 122.664 120.200 -0.048 0.000 2.072 14 E HA -0.136 4.214 4.350 0.000 0.000 0.190 14 E C 1.727 178.307 176.600 -0.033 0.000 0.982 14 E CA 0.854 57.235 56.400 -0.032 0.000 0.803 14 E CB -0.325 29.400 29.700 0.043 0.000 0.755 14 E HN 0.705 nan 8.360 nan 0.000 0.453 15 W N 2.127 123.427 121.300 -0.000 0.000 2.341 15 W HA -0.167 4.493 4.660 -0.000 0.000 0.283 15 W C 1.124 177.643 176.519 -0.000 0.000 1.215 15 W CA 0.738 58.083 57.345 -0.000 0.000 1.211 15 W CB -0.533 28.927 29.460 -0.000 0.000 1.131 15 W HN -0.054 nan 8.180 nan 0.000 0.552 16 K N 0.724 120.555 120.400 -0.949 0.000 2.103 16 K HA -0.118 4.202 4.320 0.000 0.000 0.204 16 K C 2.337 178.720 176.600 -0.362 0.000 1.052 16 K CA 1.592 57.343 56.287 -0.893 0.000 0.945 16 K CB -0.292 31.600 32.500 -1.014 0.000 0.722 16 K HN 0.237 nan 8.250 nan 0.000 0.443 17 Q N 0.729 120.376 119.800 -0.255 0.000 2.119 17 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 17 Q C 1.802 177.758 176.000 -0.073 0.000 0.972 17 Q CA 1.253 56.975 55.803 -0.134 0.000 0.847 17 Q CB 0.098 28.777 28.738 -0.097 0.000 0.903 17 Q HN 0.355 nan 8.270 nan 0.000 0.433 18 E N 0.506 120.682 120.200 -0.040 0.000 2.072 18 E HA -0.212 4.138 4.350 0.000 0.000 0.191 18 E C 1.854 178.464 176.600 0.017 0.000 0.985 18 E CA 0.933 57.339 56.400 0.010 0.000 0.801 18 E CB 0.083 29.816 29.700 0.055 0.000 0.750 18 E HN 0.213 nan 8.360 nan 0.000 0.452 19 E N 0.868 121.080 120.200 0.020 0.000 2.051 19 E HA -0.158 4.192 4.350 0.000 0.000 0.192 19 E C 2.006 178.606 176.600 -0.001 0.000 0.991 19 E CA 1.030 57.453 56.400 0.038 0.000 0.799 19 E CB -0.168 29.574 29.700 0.070 0.000 0.748 19 E HN 0.004 nan 8.360 nan 0.000 0.449 20 V N 1.742 121.632 119.914 -0.040 0.000 2.546 20 V HA -0.275 3.845 4.120 0.000 0.000 0.254 20 V C 1.702 177.784 176.094 -0.019 0.000 1.076 20 V CA 2.105 64.383 62.300 -0.037 0.000 1.087 20 V CB -0.575 31.212 31.823 -0.060 0.000 0.674 20 V HN 0.323 nan 8.190 nan 0.000 0.470 21 D N 0.375 120.767 120.400 -0.013 0.000 2.107 21 D HA -0.034 4.606 4.640 0.000 0.000 0.204 21 D C 2.323 178.626 176.300 0.004 0.000 0.978 21 D CA 1.525 55.522 54.000 -0.005 0.000 0.852 21 D CB -0.314 40.484 40.800 -0.003 0.000 1.008 21 D HN 0.399 nan 8.370 nan 0.000 0.458 22 A N 1.367 124.194 122.820 0.012 0.000 1.927 22 A HA -0.211 4.109 4.320 0.000 0.000 0.220 22 A C 2.379 179.972 177.584 0.015 0.000 1.185 22 A CA 1.286 53.334 52.037 0.018 0.000 0.639 22 A CB -0.923 18.094 19.000 0.030 0.000 0.820 22 A HN 0.234 nan 8.150 nan 0.000 0.451 23 I N -0.777 119.801 120.570 0.013 0.000 2.202 23 I HA -0.196 3.974 4.170 0.000 0.000 0.242 23 I C 2.291 178.411 176.117 0.005 0.000 1.091 23 I CA 1.155 62.461 61.300 0.011 0.000 1.368 23 I CB -0.386 37.619 38.000 0.008 0.000 1.058 23 I HN 0.156 nan 8.210 nan 0.000 0.410 24 V N 0.637 120.551 119.914 0.001 0.000 2.490 24 V HA -0.257 3.863 4.120 0.000 0.000 0.250 24 V C 2.366 178.461 176.094 0.001 0.000 1.061 24 V CA 1.682 63.981 62.300 -0.001 0.000 1.064 24 V CB -0.591 31.229 31.823 -0.005 0.000 0.670 24 V HN 0.421 nan 8.190 nan 0.000 0.461 25 E N -0.302 119.900 120.200 0.004 0.000 2.017 25 E HA -0.222 4.128 4.350 0.000 0.000 0.193 25 E C 2.272 178.875 176.600 0.005 0.000 0.997 25 E CA 1.568 57.971 56.400 0.005 0.000 0.804 25 E CB -0.171 29.533 29.700 0.007 0.000 0.757 25 E HN 0.504 nan 8.360 nan 0.000 0.448 26 M N 0.214 119.819 119.600 0.007 0.000 2.279 26 M HA -0.129 4.351 4.480 0.000 0.000 0.264 26 M C 2.079 178.382 176.300 0.005 0.000 1.062 26 M CA 1.003 56.307 55.300 0.007 0.000 1.099 26 M CB -0.064 32.542 32.600 0.009 0.000 1.394 26 M HN 0.170 nan 8.290 nan 0.000 0.426 27 I N -0.486 120.087 120.570 0.004 0.000 2.617 27 I HA -0.197 3.973 4.170 0.000 0.000 0.256 27 I C 2.120 178.238 176.117 0.002 0.000 1.167 27 I CA 1.035 62.337 61.300 0.003 0.000 1.469 27 I CB -0.219 37.782 38.000 0.002 0.000 1.098 27 I HN 0.341 nan 8.210 nan 0.000 0.436 28 E N 0.464 120.666 120.200 0.002 0.000 2.112 28 E HA -0.073 4.277 4.350 0.000 0.000 0.190 28 E C 1.171 177.773 176.600 0.002 0.000 0.979 28 E CA 0.688 57.089 56.400 0.001 0.000 0.814 28 E CB 0.288 29.989 29.700 0.001 0.000 0.762 28 E HN 0.453 nan 8.360 nan 0.000 0.460 64 N N 0.137 118.855 118.700 0.029 0.000 2.104 64 N HA -0.199 4.541 4.740 0.000 0.000 0.190 64 N C 1.345 176.860 175.510 0.008 0.000 1.024 64 N CA 2.079 55.139 53.050 0.017 0.000 0.853 64 N CB -0.026 38.470 38.487 0.015 0.000 1.008 64 N HN 0.653 nan 8.380 nan 0.000 0.424 65 T N 0.211 114.768 114.554 0.006 0.000 2.803 65 T HA -0.069 4.281 4.350 0.000 0.000 0.269 65 T C 1.936 176.625 174.700 -0.019 0.000 1.052 65 T CA 0.776 62.871 62.100 -0.007 0.000 1.136 65 T CB -0.443 68.418 68.868 -0.011 0.000 0.864 65 T HN 0.155 nan 8.240 nan 0.000 0.467 66 L N 0.027 121.241 121.223 -0.016 0.000 2.179 66 L HA 0.140 4.480 4.340 0.000 0.000 0.208 66 L C 2.697 179.558 176.870 -0.014 0.000 1.096 66 L CA 0.783 55.606 54.840 -0.028 0.000 0.779 66 L CB -0.575 41.472 42.059 -0.020 0.000 0.922 66 L HN 0.271 nan 8.230 nan 0.000 0.443 67 L N -0.378 120.844 121.223 -0.001 0.000 2.023 67 L HA -0.144 4.196 4.340 0.000 0.000 0.205 67 L C 2.391 179.259 176.870 -0.004 0.000 1.073 67 L CA 1.236 56.076 54.840 0.001 0.000 0.745 67 L CB -0.690 41.374 42.059 0.007 0.000 0.900 67 L HN 0.231 nan 8.230 nan 0.000 0.435 68 E N 0.057 120.254 120.200 -0.005 0.000 2.219 68 E HA -0.268 4.082 4.350 0.000 0.000 0.198 68 E C 2.164 178.757 176.600 -0.012 0.000 0.998 68 E CA 0.924 57.320 56.400 -0.007 0.000 0.818 68 E CB -0.081 29.615 29.700 -0.007 0.000 0.741 68 E HN 0.236 nan 8.360 nan 0.000 0.477 69 R N 1.095 121.584 120.500 -0.018 0.000 2.055 69 R HA -0.037 4.303 4.340 0.000 0.000 0.228 69 R C 2.148 178.436 176.300 -0.020 0.000 1.143 69 R CA 1.672 57.757 56.100 -0.025 0.000 0.945 69 R CB -0.800 29.477 30.300 -0.038 0.000 0.841 69 R HN 0.131 nan 8.270 nan 0.000 0.429 70 A N 0.874 123.683 122.820 -0.017 0.000 1.892 70 A HA -0.154 4.166 4.320 0.000 0.000 0.218 70 A C 2.296 179.874 177.584 -0.010 0.000 1.188 70 A CA 1.773 53.802 52.037 -0.013 0.000 0.631 70 A CB -0.880 18.115 19.000 -0.008 0.000 0.822 70 A HN 0.363 nan 8.150 nan 0.000 0.447 71 L N -0.396 120.822 121.223 -0.008 0.000 2.013 71 L HA -0.240 4.100 4.340 0.000 0.000 0.212 71 L C 1.820 178.686 176.870 -0.007 0.000 1.073 71 L CA 1.705 56.542 54.840 -0.006 0.000 0.753 71 L CB -0.879 41.178 42.059 -0.004 0.000 0.890 71 L HN 0.368 nan 8.230 nan 0.000 0.432 72 D N 0.068 120.462 120.400 -0.010 0.000 2.411 72 D HA -0.077 4.563 4.640 0.000 0.000 0.226 72 D C 0.332 176.626 176.300 -0.011 0.000 0.988 72 D CA 0.824 54.817 54.000 -0.010 0.000 0.938 72 D CB -0.012 40.780 40.800 -0.013 0.000 0.883 72 D HN 0.448 nan 8.370 nan 0.000 0.525 73 D N 0.000 120.394 120.400 -0.010 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.994 54.000 -0.010 0.000 0.000 73 D CB 0.000 40.793 40.800 -0.012 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000