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 1n8r_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 61.261 61.300 -0.065 0.000 1.566 12 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 13 P HA -0.003 nan 4.420 nan 0.000 0.261 13 P C 0.744 177.927 177.300 -0.194 0.000 1.173 13 P CA 0.732 63.766 63.100 -0.110 0.000 0.760 13 P CB 0.681 32.273 31.700 -0.181 0.000 0.783 14 E N 2.574 122.743 120.200 -0.052 0.000 2.072 14 E HA -0.143 4.207 4.350 0.000 0.000 0.191 14 E C 1.738 178.310 176.600 -0.047 0.000 0.985 14 E CA 0.911 57.289 56.400 -0.037 0.000 0.801 14 E CB -0.326 29.399 29.700 0.042 0.000 0.750 14 E HN 0.710 nan 8.360 nan 0.000 0.452 15 W N 2.045 123.345 121.300 -0.000 0.000 2.341 15 W HA -0.161 4.499 4.660 -0.000 0.000 0.283 15 W C 1.125 177.644 176.519 -0.000 0.000 1.215 15 W CA 0.718 58.063 57.345 -0.000 0.000 1.211 15 W CB -0.514 28.946 29.460 -0.000 0.000 1.131 15 W HN -0.054 nan 8.180 nan 0.000 0.552 16 K N 0.668 120.459 120.400 -1.015 0.000 2.167 16 K HA -0.105 4.215 4.320 0.000 0.000 0.203 16 K C 2.356 178.724 176.600 -0.386 0.000 1.052 16 K CA 1.447 57.170 56.287 -0.939 0.000 0.956 16 K CB -0.240 31.640 32.500 -1.034 0.000 0.735 16 K HN 0.225 nan 8.250 nan 0.000 0.451 17 Q N 0.735 120.373 119.800 -0.270 0.000 2.079 17 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 17 Q C 1.823 177.774 176.000 -0.081 0.000 0.974 17 Q CA 1.297 57.014 55.803 -0.143 0.000 0.840 17 Q CB 0.101 28.777 28.738 -0.103 0.000 0.898 17 Q HN 0.341 nan 8.270 nan 0.000 0.430 18 E N 0.553 120.725 120.200 -0.047 0.000 2.077 18 E HA -0.232 4.118 4.350 0.000 0.000 0.193 18 E C 1.891 178.497 176.600 0.010 0.000 0.989 18 E CA 1.074 57.476 56.400 0.003 0.000 0.800 18 E CB 0.033 29.762 29.700 0.049 0.000 0.746 18 E HN 0.218 nan 8.360 nan 0.000 0.452 19 E N 0.874 121.082 120.200 0.013 0.000 2.038 19 E HA -0.171 4.179 4.350 0.000 0.000 0.195 19 E C 2.030 178.627 176.600 -0.006 0.000 1.000 19 E CA 1.119 57.538 56.400 0.031 0.000 0.803 19 E CB -0.202 29.533 29.700 0.058 0.000 0.750 19 E HN 0.013 nan 8.360 nan 0.000 0.448 20 V N 1.686 121.573 119.914 -0.046 0.000 2.546 20 V HA -0.286 3.834 4.120 0.000 0.000 0.254 20 V C 1.750 177.830 176.094 -0.023 0.000 1.076 20 V CA 2.144 64.419 62.300 -0.042 0.000 1.087 20 V CB -0.582 31.203 31.823 -0.063 0.000 0.674 20 V HN 0.332 nan 8.190 nan 0.000 0.470 21 D N 0.317 120.707 120.400 -0.017 0.000 2.107 21 D HA -0.055 4.585 4.640 0.000 0.000 0.204 21 D C 2.320 178.621 176.300 0.002 0.000 0.978 21 D CA 1.575 55.570 54.000 -0.008 0.000 0.852 21 D CB -0.356 40.441 40.800 -0.005 0.000 1.008 21 D HN 0.403 nan 8.370 nan 0.000 0.458 22 A N 1.381 124.208 122.820 0.011 0.000 1.927 22 A HA -0.213 4.107 4.320 0.000 0.000 0.220 22 A C 2.395 179.988 177.584 0.014 0.000 1.185 22 A CA 1.296 53.343 52.037 0.017 0.000 0.639 22 A CB -0.938 18.079 19.000 0.029 0.000 0.820 22 A HN 0.239 nan 8.150 nan 0.000 0.451 23 I N -0.684 119.893 120.570 0.012 0.000 2.179 23 I HA -0.208 3.962 4.170 0.000 0.000 0.242 23 I C 2.284 178.403 176.117 0.004 0.000 1.088 23 I CA 1.236 62.542 61.300 0.010 0.000 1.357 23 I CB -0.405 37.599 38.000 0.006 0.000 1.051 23 I HN 0.162 nan 8.210 nan 0.000 0.409 24 V N 0.565 120.479 119.914 -0.000 0.000 2.515 24 V HA -0.242 3.878 4.120 0.000 0.000 0.250 24 V C 2.366 178.461 176.094 0.001 0.000 1.058 24 V CA 1.635 63.934 62.300 -0.002 0.000 1.064 24 V CB -0.578 31.241 31.823 -0.006 0.000 0.675 24 V HN 0.418 nan 8.190 nan 0.000 0.461 25 E N -0.255 119.947 120.200 0.003 0.000 2.031 25 E HA -0.212 4.138 4.350 0.000 0.000 0.193 25 E C 2.275 178.878 176.600 0.005 0.000 0.994 25 E CA 1.522 57.924 56.400 0.004 0.000 0.800 25 E CB -0.158 29.546 29.700 0.006 0.000 0.752 25 E HN 0.510 nan 8.360 nan 0.000 0.447 26 M N 0.223 119.827 119.600 0.007 0.000 2.296 26 M HA -0.123 4.357 4.480 0.000 0.000 0.265 26 M C 2.123 178.426 176.300 0.005 0.000 1.064 26 M CA 1.010 56.314 55.300 0.007 0.000 1.109 26 M CB -0.086 32.520 32.600 0.009 0.000 1.396 26 M HN 0.161 nan 8.290 nan 0.000 0.430 27 I N -0.359 120.213 120.570 0.004 0.000 2.546 27 I HA -0.212 3.958 4.170 0.000 0.000 0.255 27 I C 2.165 178.283 176.117 0.002 0.000 1.163 27 I CA 1.133 62.434 61.300 0.003 0.000 1.457 27 I CB -0.285 37.716 38.000 0.001 0.000 1.092 27 I HN 0.350 nan 8.210 nan 0.000 0.434 28 E N 0.495 120.696 120.200 0.002 0.000 2.112 28 E HA -0.081 4.269 4.350 0.000 0.000 0.190 28 E C 1.159 177.760 176.600 0.002 0.000 0.979 28 E CA 0.722 57.123 56.400 0.001 0.000 0.814 28 E CB 0.277 29.977 29.700 0.001 0.000 0.762 28 E HN 0.474 nan 8.360 nan 0.000 0.460 64 N N 0.112 118.830 118.700 0.029 0.000 2.084 64 N HA -0.194 4.546 4.740 0.000 0.000 0.190 64 N C 1.368 176.883 175.510 0.009 0.000 1.030 64 N CA 2.030 55.090 53.050 0.017 0.000 0.849 64 N CB -0.048 38.448 38.487 0.015 0.000 1.012 64 N HN 0.659 nan 8.380 nan 0.000 0.423 65 T N 0.419 114.977 114.554 0.007 0.000 2.803 65 T HA -0.093 4.257 4.350 0.000 0.000 0.269 65 T C 1.932 176.621 174.700 -0.018 0.000 1.052 65 T CA 0.844 62.940 62.100 -0.006 0.000 1.136 65 T CB -0.534 68.328 68.868 -0.010 0.000 0.864 65 T HN 0.156 nan 8.240 nan 0.000 0.467 66 L N 0.006 121.220 121.223 -0.015 0.000 2.217 66 L HA 0.142 4.482 4.340 0.000 0.000 0.211 66 L C 2.652 179.513 176.870 -0.014 0.000 1.107 66 L CA 0.731 55.554 54.840 -0.028 0.000 0.783 66 L CB -0.540 41.505 42.059 -0.023 0.000 0.919 66 L HN 0.284 nan 8.230 nan 0.000 0.442 67 L N -0.582 120.640 121.223 -0.002 0.000 2.068 67 L HA -0.113 4.227 4.340 0.000 0.000 0.204 67 L C 2.396 179.264 176.870 -0.005 0.000 1.076 67 L CA 1.048 55.889 54.840 0.001 0.000 0.753 67 L CB -0.581 41.482 42.059 0.007 0.000 0.910 67 L HN 0.211 nan 8.230 nan 0.000 0.439 68 E N 0.127 120.324 120.200 -0.005 0.000 2.171 68 E HA -0.274 4.076 4.350 0.000 0.000 0.197 68 E C 2.155 178.747 176.600 -0.012 0.000 0.997 68 E CA 1.002 57.398 56.400 -0.007 0.000 0.810 68 E CB -0.080 29.616 29.700 -0.007 0.000 0.738 68 E HN 0.223 nan 8.360 nan 0.000 0.467 69 R N 1.179 121.669 120.500 -0.018 0.000 2.064 69 R HA -0.089 4.251 4.340 0.000 0.000 0.228 69 R C 2.173 178.460 176.300 -0.021 0.000 1.144 69 R CA 1.814 57.899 56.100 -0.025 0.000 0.932 69 R CB -0.910 29.367 30.300 -0.038 0.000 0.833 69 R HN 0.143 nan 8.270 nan 0.000 0.429 70 A N 0.867 123.676 122.820 -0.018 0.000 1.892 70 A HA -0.187 4.133 4.320 0.000 0.000 0.218 70 A C 2.337 179.915 177.584 -0.010 0.000 1.188 70 A CA 1.943 53.972 52.037 -0.014 0.000 0.631 70 A CB -0.955 18.039 19.000 -0.009 0.000 0.822 70 A HN 0.379 nan 8.150 nan 0.000 0.447 71 L N -0.427 120.791 121.223 -0.008 0.000 1.997 71 L HA -0.254 4.086 4.340 0.000 0.000 0.216 71 L C 1.887 178.752 176.870 -0.008 0.000 1.074 71 L CA 1.784 56.620 54.840 -0.006 0.000 0.763 71 L CB -0.939 41.117 42.059 -0.005 0.000 0.890 71 L HN 0.372 nan 8.230 nan 0.000 0.434 72 D N 0.079 120.473 120.400 -0.010 0.000 2.411 72 D HA -0.084 4.556 4.640 0.000 0.000 0.226 72 D C 0.315 176.608 176.300 -0.011 0.000 0.988 72 D CA 0.859 54.853 54.000 -0.011 0.000 0.938 72 D CB -0.056 40.736 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 -0.011 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 40.792 40.800 -0.012 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000