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 2k59_1_B DATA FIRST_RESID 1 DATA SEQUENCE EKMTLCISVL LALTVFLLLI SKIVPPTS 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 1 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 0.001 0.000 0.812 2 K N 2.087 122.486 120.400 -0.000 0.000 2.280 2 K HA -0.137 4.182 4.320 -0.001 0.000 0.202 2 K C 0.219 176.819 176.600 -0.001 0.000 1.047 2 K CA 2.248 58.535 56.287 -0.000 0.000 0.942 2 K CB -0.047 32.453 32.500 -0.000 0.000 0.739 2 K HN 0.261 8.511 8.250 0.000 0.000 0.457 3 M N -8.207 111.392 119.600 -0.000 0.000 2.747 3 M HA 0.517 4.997 4.480 -0.001 0.000 0.402 3 M C -0.275 176.025 176.300 -0.000 0.000 1.238 3 M CA -1.005 54.295 55.300 -0.000 0.000 0.877 3 M CB 0.578 33.178 32.600 0.000 0.000 1.424 3 M HN -0.700 7.543 8.290 0.000 0.047 0.511 4 T N 4.209 118.762 114.554 -0.000 0.000 2.759 4 T HA -0.290 4.061 4.350 0.001 0.000 0.269 4 T C 1.383 176.083 174.700 -0.001 0.000 1.042 4 T CA 4.070 66.170 62.100 -0.000 0.000 1.140 4 T CB 0.072 68.940 68.868 -0.000 0.000 0.864 4 T HN -0.376 7.752 8.240 -0.001 0.111 0.455 5 L N -0.515 120.707 121.223 -0.002 0.000 2.056 5 L HA -0.195 4.142 4.340 -0.004 0.000 0.207 5 L C 1.677 178.544 176.870 -0.004 0.000 1.078 5 L CA 3.281 58.118 54.840 -0.004 0.000 0.749 5 L CB -0.692 41.364 42.059 -0.006 0.000 0.901 5 L HN 0.125 8.340 8.230 -0.002 0.014 0.433 6 C N -1.369 117.930 119.300 -0.003 0.000 2.436 6 C HA -0.360 4.097 4.460 -0.004 0.000 0.277 6 C C 2.301 177.291 174.990 0.000 0.000 1.241 6 C CA 4.341 63.358 59.018 -0.002 0.000 1.721 6 C CB -0.985 26.755 27.740 -0.001 0.000 2.043 6 C HN -0.225 8.003 8.230 -0.002 0.000 0.472 7 I N 0.216 120.787 120.570 0.002 0.000 2.286 7 I HA -0.491 3.682 4.170 0.006 0.000 0.248 7 I C 1.288 177.408 176.117 0.005 0.000 1.115 7 I CA 3.657 64.959 61.300 0.004 0.000 1.392 7 I CB -0.154 37.849 38.000 0.004 0.000 1.065 7 I HN 0.401 8.612 8.210 0.001 0.000 0.418 8 S N -0.961 114.741 115.700 0.003 0.000 2.419 8 S HA -0.256 4.217 4.470 0.006 0.000 0.233 8 S C 2.300 176.902 174.600 0.002 0.000 1.016 8 S CA 3.582 61.783 58.200 0.003 0.000 0.974 8 S CB -0.524 62.676 63.200 -0.000 0.000 0.786 8 S HN -0.399 7.903 8.310 0.001 0.009 0.492 9 V N 1.652 121.566 119.914 -0.001 0.000 2.725 9 V HA -0.235 3.880 4.120 -0.009 0.000 0.247 9 V C 1.188 177.285 176.094 0.005 0.000 1.058 9 V CA 3.294 65.591 62.300 -0.004 0.000 1.080 9 V CB 0.412 32.229 31.823 -0.011 0.000 0.713 9 V HN -0.314 7.689 8.190 -0.001 0.186 0.465 10 L N -0.447 120.781 121.223 0.009 0.000 2.201 10 L HA -0.173 4.178 4.340 0.017 0.000 0.212 10 L C 1.382 178.266 176.870 0.024 0.000 1.105 10 L CA 3.624 58.473 54.840 0.016 0.000 0.775 10 L CB -1.186 40.880 42.059 0.012 0.000 0.913 10 L HN 0.410 8.451 8.230 0.006 0.193 0.440 11 L N -3.354 117.882 121.223 0.022 0.000 2.162 11 L HA 0.169 4.528 4.340 0.032 0.000 0.205 11 L C 1.656 178.552 176.870 0.043 0.000 1.086 11 L CA 2.524 57.381 54.840 0.029 0.000 0.778 11 L CB -1.862 40.210 42.059 0.022 0.000 0.928 11 L HN 0.231 8.447 8.230 0.016 0.024 0.446 12 A N 0.297 123.137 122.820 0.033 0.000 1.940 12 A HA -0.303 4.049 4.320 0.053 0.000 0.219 12 A C 2.163 179.795 177.584 0.080 0.000 1.176 12 A CA 3.076 55.136 52.037 0.039 0.000 0.631 12 A CB -1.010 17.988 19.000 -0.004 0.000 0.814 12 A HN -0.133 7.834 8.150 0.019 0.195 0.446 13 L N -2.877 118.385 121.223 0.065 0.000 2.005 13 L HA -0.418 4.006 4.340 0.140 0.000 0.207 13 L C 2.220 179.176 176.870 0.144 0.000 1.072 13 L CA 3.291 58.196 54.840 0.109 0.000 0.744 13 L CB -0.246 41.852 42.059 0.064 0.000 0.895 13 L HN 0.410 8.548 8.230 0.038 0.115 0.433 14 T N 0.127 114.732 114.554 0.086 0.000 2.684 14 T HA -0.440 3.946 4.350 0.060 0.000 0.267 14 T C 2.205 176.947 174.700 0.069 0.000 1.036 14 T CA 4.695 66.834 62.100 0.065 0.000 1.148 14 T CB 0.047 68.939 68.868 0.039 0.000 0.863 14 T HN -0.297 7.872 8.240 0.064 0.109 0.436 15 V N 1.274 121.237 119.914 0.081 0.000 2.343 15 V HA -0.438 3.709 4.120 0.045 0.000 0.247 15 V C 1.200 177.360 176.094 0.110 0.000 1.051 15 V CA 4.160 66.506 62.300 0.077 0.000 1.036 15 V CB -0.646 31.222 31.823 0.076 0.000 0.654 15 V HN 0.703 8.809 8.190 0.079 0.131 0.451 16 F N 0.813 120.763 119.950 -0.000 0.000 2.154 16 F HA -0.394 4.133 4.527 -0.000 0.000 0.301 16 F C 1.427 177.227 175.800 -0.000 0.000 1.087 16 F CA 3.788 61.788 58.000 -0.000 0.000 1.274 16 F CB -0.112 38.888 39.000 -0.000 0.000 1.009 16 F HN -0.176 8.176 8.300 0.270 0.110 0.485 17 L N -2.280 118.938 121.223 -0.007 0.000 2.093 17 L HA -0.413 3.804 4.340 -0.206 0.000 0.208 17 L C 1.875 178.681 176.870 -0.106 0.000 1.085 17 L CA 3.044 57.825 54.840 -0.098 0.000 0.755 17 L CB -0.554 41.503 42.059 -0.003 0.000 0.904 17 L HN 0.031 8.229 8.230 0.128 0.109 0.435 18 L N 0.471 121.662 121.223 -0.054 0.000 2.017 18 L HA -0.294 4.021 4.340 -0.042 0.000 0.208 18 L C 1.154 177.980 176.870 -0.074 0.000 1.073 18 L CA 3.735 58.547 54.840 -0.046 0.000 0.745 18 L CB -1.087 40.964 42.059 -0.013 0.000 0.894 18 L HN -0.016 8.087 8.230 -0.014 0.119 0.432 19 L N -2.245 118.924 121.223 -0.089 0.000 2.027 19 L HA -0.246 4.055 4.340 -0.065 0.000 0.206 19 L C 1.931 178.702 176.870 -0.164 0.000 1.074 19 L CA 3.498 58.278 54.840 -0.100 0.000 0.745 19 L CB -1.248 40.774 42.059 -0.062 0.000 0.898 19 L HN 0.202 8.391 8.230 -0.069 0.000 0.433 20 I N -4.015 116.373 120.570 -0.304 0.000 2.423 20 I HA -0.520 3.491 4.170 -0.264 0.000 0.254 20 I C 1.644 177.655 176.117 -0.176 0.000 1.151 20 I CA 3.421 64.535 61.300 -0.311 0.000 1.421 20 I CB -0.839 36.866 38.000 -0.493 0.000 1.079 20 I HN 0.092 8.057 8.210 -0.408 0.000 0.431 21 S N 1.193 116.808 115.700 -0.142 0.000 2.348 21 S HA -0.196 4.225 4.470 -0.082 0.000 0.219 21 S C 1.854 176.414 174.600 -0.067 0.000 1.033 21 S CA 3.479 61.626 58.200 -0.088 0.000 0.974 21 S CB -0.005 63.154 63.200 -0.068 0.000 0.868 21 S HN -0.436 7.640 8.310 -0.158 0.139 0.459 22 K N 2.471 122.833 120.400 -0.063 0.000 2.211 22 K HA -0.261 4.038 4.320 -0.036 0.000 0.204 22 K C 1.948 178.523 176.600 -0.043 0.000 1.047 22 K CA 1.849 58.109 56.287 -0.044 0.000 0.935 22 K CB -0.677 31.800 32.500 -0.037 0.000 0.728 22 K HN 0.006 8.041 8.250 -0.071 0.173 0.452 23 I N -0.913 119.623 120.570 -0.057 0.000 2.113 23 I HA -0.438 3.708 4.170 -0.040 0.000 0.242 23 I C 1.684 177.780 176.117 -0.035 0.000 1.057 23 I CA 3.037 64.308 61.300 -0.048 0.000 1.314 23 I CB -1.039 36.924 38.000 -0.063 0.000 1.022 23 I HN 0.178 8.216 8.210 -0.078 0.126 0.408 24 V N -1.216 118.677 119.914 -0.036 0.000 2.239 24 V HA -0.075 4.031 4.120 -0.023 0.000 0.242 24 V C -0.848 175.233 176.094 -0.021 0.000 1.038 24 V CA 2.154 64.439 62.300 -0.027 0.000 1.002 24 V CB -2.153 29.654 31.823 -0.026 0.000 0.641 24 V HN -0.555 7.608 8.190 -0.044 0.000 0.449 25 P HA 0.483 4.894 4.420 -0.015 0.000 0.270 25 P C -2.293 174.996 177.300 -0.017 0.000 1.551 25 P CA -2.761 60.328 63.100 -0.018 0.000 1.049 25 P CB -0.742 30.948 31.700 -0.017 0.000 1.397 26 P HA 0.080 4.491 4.420 -0.015 0.000 0.213 26 P C 0.205 177.499 177.300 -0.010 0.000 1.176 26 P CA 1.345 64.437 63.100 -0.013 0.000 0.894 26 P CB 0.367 32.061 31.700 -0.011 0.000 0.771 27 T N -3.574 110.975 114.554 -0.009 0.000 4.320 27 T HA -0.002 4.344 4.350 -0.006 0.000 0.221 27 T C -0.472 174.224 174.700 -0.007 0.000 0.896 27 T CA 0.347 62.443 62.100 -0.007 0.000 0.928 27 T CB -1.562 67.302 68.868 -0.006 0.000 1.369 27 T HN -0.074 8.161 8.240 -0.009 0.000 0.836 28 S N 0.000 115.695 115.700 -0.008 0.000 2.498 28 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 28 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 28 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 28 S HN 0.000 8.227 8.310 -0.009 0.078 0.517