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 2kam_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQDIISTIGD LVKWIIDTVN KFTKK 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 2 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 2 A C 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 Q N -0.137 119.661 119.800 -0.003 0.000 2.020 3 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 3 Q C 1.687 177.685 176.000 -0.003 0.000 0.982 3 Q CA 2.545 58.347 55.803 -0.001 0.000 0.838 3 Q CB -0.748 27.990 28.738 -0.000 0.000 0.899 3 Q HN 0.449 8.717 8.270 -0.003 0.000 0.423 4 D N -0.660 119.737 120.400 -0.006 0.000 2.123 4 D HA -0.197 4.439 4.640 -0.008 0.000 0.196 4 D C 2.258 178.551 176.300 -0.013 0.000 0.992 4 D CA 3.181 57.175 54.000 -0.009 0.000 0.833 4 D CB -0.375 40.417 40.800 -0.012 0.000 0.954 4 D HN 0.017 8.384 8.370 -0.005 0.000 0.455 5 I N -1.761 118.802 120.570 -0.012 0.000 2.226 5 I HA -0.405 3.754 4.170 -0.019 0.000 0.245 5 I C 2.119 178.230 176.117 -0.011 0.000 1.100 5 I CA 3.175 64.467 61.300 -0.014 0.000 1.374 5 I CB -0.404 37.589 38.000 -0.012 0.000 1.057 5 I HN -0.259 7.945 8.210 -0.010 0.000 0.413 6 I N -0.804 119.763 120.570 -0.006 0.000 2.394 6 I HA -0.494 3.674 4.170 -0.003 0.000 0.251 6 I C 2.280 178.397 176.117 -0.000 0.000 1.136 6 I CA 4.184 65.483 61.300 -0.003 0.000 1.425 6 I CB -0.287 37.713 38.000 -0.000 0.000 1.079 6 I HN -0.036 8.101 8.210 -0.006 0.069 0.425 7 S N 0.087 115.787 115.700 -0.001 0.000 2.387 7 S HA -0.202 4.273 4.470 0.009 0.000 0.226 7 S C 2.185 176.783 174.600 -0.003 0.000 1.026 7 S CA 3.683 61.885 58.200 0.003 0.000 0.972 7 S CB -0.409 62.793 63.200 0.003 0.000 0.814 7 S HN 0.531 8.618 8.310 -0.003 0.221 0.477 8 T N 4.270 118.814 114.554 -0.016 0.000 2.708 8 T HA -0.282 4.039 4.350 -0.048 0.000 0.266 8 T C 1.885 176.568 174.700 -0.027 0.000 1.037 8 T CA 5.311 67.390 62.100 -0.035 0.000 1.146 8 T CB -0.293 68.550 68.868 -0.043 0.000 0.865 8 T HN 0.224 8.258 8.240 -0.016 0.196 0.435 9 I N -1.990 118.571 120.570 -0.014 0.000 2.142 9 I HA -0.393 3.771 4.170 -0.011 0.000 0.240 9 I C 1.719 177.842 176.117 0.011 0.000 1.078 9 I CA 3.623 64.920 61.300 -0.005 0.000 1.343 9 I CB -0.993 37.006 38.000 -0.002 0.000 1.046 9 I HN -0.757 7.445 8.210 -0.013 0.000 0.405 10 G N -0.746 108.064 108.800 0.017 0.000 2.422 10 G HA2 -0.449 3.531 3.960 0.033 0.000 0.218 10 G HA3 -0.449 3.529 3.960 0.030 0.000 0.218 10 G C 0.633 175.567 174.900 0.057 0.000 1.146 10 G CA 2.151 47.271 45.100 0.033 0.000 0.769 10 G HN -0.472 7.825 8.290 0.010 0.000 0.547 11 D N 2.557 122.986 120.400 0.048 0.000 2.104 11 D HA -0.252 4.468 4.640 0.134 0.000 0.194 11 D C 1.731 178.109 176.300 0.130 0.000 0.994 11 D CA 3.043 57.093 54.000 0.084 0.000 0.830 11 D CB -0.057 40.746 40.800 0.005 0.000 0.959 11 D HN -0.113 8.070 8.370 0.023 0.200 0.452 12 L N -0.137 121.116 121.223 0.051 0.000 2.083 12 L HA -0.350 4.051 4.340 0.101 0.000 0.209 12 L C 1.355 178.304 176.870 0.133 0.000 1.083 12 L CA 3.045 57.932 54.840 0.078 0.000 0.752 12 L CB -0.216 41.850 42.059 0.011 0.000 0.899 12 L HN -0.335 7.823 8.230 0.010 0.079 0.433 13 V N -0.258 119.711 119.914 0.091 0.000 2.287 13 V HA -0.689 3.470 4.120 0.065 0.000 0.248 13 V C 1.979 178.132 176.094 0.099 0.000 1.053 13 V CA 4.753 67.100 62.300 0.077 0.000 1.027 13 V CB -0.350 31.504 31.823 0.051 0.000 0.646 13 V HN -0.222 7.902 8.190 0.069 0.107 0.447 14 K N -0.274 120.200 120.400 0.124 0.000 2.057 14 K HA -0.280 4.079 4.320 0.066 0.000 0.206 14 K C 1.934 178.613 176.600 0.133 0.000 1.050 14 K CA 3.023 59.377 56.287 0.112 0.000 0.935 14 K CB -0.552 32.018 32.500 0.117 0.000 0.715 14 K HN -0.137 8.190 8.250 0.128 0.000 0.439 15 W N 0.092 121.396 121.300 0.005 0.000 2.350 15 W HA -0.303 4.364 4.660 0.011 0.000 0.289 15 W C 2.354 178.878 176.519 0.009 0.000 1.215 15 W CA 4.300 61.650 57.345 0.008 0.000 1.236 15 W CB -0.067 29.397 29.460 0.007 0.000 1.130 15 W HN 0.405 8.731 8.180 0.431 0.112 0.541 16 I N -1.158 119.535 120.570 0.206 0.000 2.179 16 I HA -0.478 3.770 4.170 0.131 0.000 0.242 16 I C 2.021 178.164 176.117 0.044 0.000 1.088 16 I CA 4.118 65.485 61.300 0.112 0.000 1.357 16 I CB -0.889 37.159 38.000 0.080 0.000 1.051 16 I HN 0.145 8.367 8.210 0.217 0.118 0.409 17 I N -0.424 120.163 120.570 0.028 0.000 2.226 17 I HA -0.556 3.614 4.170 0.000 0.000 0.245 17 I C 1.913 178.010 176.117 -0.033 0.000 1.100 17 I CA 4.308 65.607 61.300 -0.002 0.000 1.374 17 I CB -0.452 37.547 38.000 -0.001 0.000 1.057 17 I HN -0.901 7.261 8.210 0.048 0.078 0.413 18 D N -0.905 119.445 120.400 -0.083 0.000 2.182 18 D HA -0.266 4.295 4.640 -0.132 0.000 0.201 18 D C 2.536 178.757 176.300 -0.132 0.000 0.986 18 D CA 3.636 57.536 54.000 -0.167 0.000 0.847 18 D CB -0.241 40.336 40.800 -0.372 0.000 0.942 18 D HN 0.084 8.344 8.370 -0.071 0.067 0.467 19 T N 2.021 116.530 114.554 -0.076 0.000 2.770 19 T HA -0.286 4.051 4.350 -0.022 0.000 0.263 19 T C 2.169 176.911 174.700 0.070 0.000 1.039 19 T CA 4.691 66.792 62.100 0.003 0.000 1.142 19 T CB 0.061 68.965 68.868 0.061 0.000 0.868 19 T HN -0.302 7.780 8.240 -0.054 0.126 0.435 20 V N 2.119 122.056 119.914 0.038 0.000 2.343 20 V HA -0.476 3.683 4.120 0.065 0.000 0.247 20 V C 1.604 177.759 176.094 0.102 0.000 1.051 20 V CA 4.424 66.757 62.300 0.056 0.000 1.036 20 V CB -0.498 31.322 31.823 -0.005 0.000 0.654 20 V HN -0.041 8.156 8.190 0.011 0.000 0.451 21 N N -1.206 117.519 118.700 0.041 0.000 2.120 21 N HA -0.337 4.423 4.740 0.033 0.000 0.188 21 N C 1.702 177.231 175.510 0.031 0.000 1.024 21 N CA 3.237 56.301 53.050 0.025 0.000 0.852 21 N CB 0.226 38.704 38.487 -0.015 0.000 1.003 21 N HN 0.179 8.566 8.380 0.011 0.000 0.424 22 K N -2.735 117.679 120.400 0.023 0.000 2.365 22 K HA -0.151 4.158 4.320 -0.019 0.000 0.197 22 K C 2.712 179.336 176.600 0.041 0.000 1.042 22 K CA 1.525 57.814 56.287 0.004 0.000 0.987 22 K CB -0.092 32.386 32.500 -0.037 0.000 0.779 22 K HN -0.504 7.667 8.250 0.011 0.085 0.484 23 F N 1.869 121.799 119.950 -0.033 0.000 2.102 23 F HA -0.268 4.250 4.527 -0.016 0.000 0.298 23 F C 0.767 176.558 175.800 -0.016 0.000 1.105 23 F CA 3.031 61.019 58.000 -0.019 0.000 1.239 23 F CB 0.330 39.323 39.000 -0.012 0.000 0.991 23 F HN -0.117 8.146 8.300 0.235 0.179 0.474 24 T N -2.010 112.582 114.554 0.064 0.000 3.287 24 T HA 0.035 4.296 4.350 -0.148 0.000 0.253 24 T C 0.340 175.012 174.700 -0.047 0.000 0.975 24 T CA -1.037 61.050 62.100 -0.023 0.000 0.912 24 T CB -0.504 68.418 68.868 0.090 0.000 1.071 24 T HN -0.563 7.788 8.240 0.185 0.000 0.578 25 K N 1.645 122.000 120.400 -0.074 0.000 2.026 25 K HA -0.193 4.104 4.320 -0.037 0.000 0.208 25 K C 0.502 177.063 176.600 -0.065 0.000 1.048 25 K CA 1.703 57.954 56.287 -0.059 0.000 0.929 25 K CB 0.189 32.651 32.500 -0.065 0.000 0.713 25 K HN -0.543 7.459 8.250 -0.103 0.185 0.439 26 K N 0.000 120.344 120.400 -0.094 0.000 0.000 26 K HA 0.000 4.280 4.320 -0.067 0.000 0.000 26 K CA 0.000 56.240 56.287 -0.079 0.000 0.000 26 K CB 0.000 32.438 32.500 -0.103 0.000 0.000 26 K HN 0.000 8.171 8.250 -0.132 0.000 0.000