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 3aa0_1_C DATA FIRST_RESID 985 DATA SEQUENCE RLEHFTKLRP KRNKKQQPT 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 985 R HA 0.000 nan 4.340 nan 0.000 0.208 985 R C 0.000 176.228 176.300 -0.121 0.000 0.893 985 R CA 0.000 56.064 56.100 -0.059 0.000 0.921 985 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 986 L N 3.283 124.403 121.223 -0.172 0.000 2.397 986 L HA 0.315 4.662 4.340 0.012 0.000 0.271 986 L C -0.233 176.285 176.870 -0.586 0.000 1.148 986 L CA 0.038 54.683 54.840 -0.325 0.000 0.825 986 L CB 0.991 42.872 42.059 -0.297 0.000 1.117 986 L HN 0.261 nan 8.230 nan 0.000 0.456 987 E N 2.188 122.046 120.200 -0.571 0.000 2.283 987 E HA 0.225 4.582 4.350 0.012 0.000 0.278 987 E C -0.874 175.227 176.600 -0.831 0.000 1.027 987 E CA -0.546 55.488 56.400 -0.610 0.000 0.843 987 E CB 0.910 30.312 29.700 -0.497 0.000 1.062 987 E HN 0.427 nan 8.360 nan 0.000 0.401 988 H N 3.584 122.499 119.070 -0.259 0.000 2.643 988 H HA 0.100 4.665 4.556 0.015 0.000 0.259 988 H C 0.260 175.547 175.328 -0.068 0.000 1.298 988 H CA -0.471 55.461 56.048 -0.194 0.000 1.301 988 H CB 0.027 29.739 29.762 -0.084 0.000 1.422 988 H HN 0.542 nan 8.280 nan 0.000 0.521 989 F N 1.506 121.499 119.950 0.071 0.000 2.250 989 F HA -0.194 4.332 4.527 -0.002 0.000 0.301 989 F C 2.721 178.550 175.800 0.049 0.000 1.077 989 F CA 1.518 59.544 58.000 0.044 0.000 1.348 989 F CB -0.776 38.238 39.000 0.024 0.000 1.040 989 F HN 0.408 nan 8.300 nan 0.000 0.509 990 T N -2.715 111.978 114.554 0.231 0.000 3.072 990 T HA -0.092 4.266 4.350 0.012 0.000 0.266 990 T C 1.754 176.516 174.700 0.103 0.000 1.127 990 T CA 0.632 62.818 62.100 0.142 0.000 1.107 990 T CB -0.369 68.558 68.868 0.098 0.000 0.910 990 T HN 0.241 nan 8.240 nan 0.000 0.513 991 K N 0.305 120.774 120.400 0.115 0.000 2.209 991 K HA 0.066 4.393 4.320 0.012 0.000 0.204 991 K C 1.229 177.873 176.600 0.073 0.000 1.048 991 K CA 0.826 57.160 56.287 0.079 0.000 0.940 991 K CB -0.173 32.379 32.500 0.088 0.000 0.729 991 K HN 0.278 nan 8.250 nan 0.000 0.451 992 L N 0.659 121.938 121.223 0.093 0.000 2.607 992 L HA 0.079 4.427 4.340 0.012 0.000 0.228 992 L C 0.296 177.196 176.870 0.050 0.000 1.123 992 L CA 0.428 55.310 54.840 0.069 0.000 0.890 992 L CB -0.098 42.009 42.059 0.080 0.000 1.103 992 L HN -0.047 nan 8.230 nan 0.000 0.468 993 R N 1.566 122.098 120.500 0.053 0.000 2.590 993 R HA 0.164 4.511 4.340 0.012 0.000 0.274 993 R C -1.878 174.437 176.300 0.025 0.000 1.061 993 R CA -1.432 54.690 56.100 0.035 0.000 1.081 993 R CB -0.285 30.038 30.300 0.038 0.000 0.984 993 R HN 0.000 nan 8.270 nan 0.000 0.448 994 P HA -0.016 nan 4.420 nan 0.000 0.267 994 P C -0.792 176.516 177.300 0.013 0.000 1.205 994 P CA 0.052 63.160 63.100 0.013 0.000 0.765 994 P CB 0.613 32.318 31.700 0.009 0.000 0.828 995 K N 3.254 123.661 120.400 0.012 0.000 2.382 995 K HA 0.096 4.423 4.320 0.012 0.000 0.275 995 K C 0.204 176.808 176.600 0.007 0.000 1.009 995 K CA -0.443 55.850 56.287 0.010 0.000 0.970 995 K CB 0.584 33.089 32.500 0.008 0.000 0.934 995 K HN 0.413 nan 8.250 nan 0.000 0.479 996 R N 3.823 124.327 120.500 0.007 0.000 2.343 996 R HA 0.186 4.533 4.340 0.012 0.000 0.320 996 R C -0.944 175.359 176.300 0.004 0.000 0.956 996 R CA -0.682 55.421 56.100 0.005 0.000 0.836 996 R CB 0.701 31.004 30.300 0.005 0.000 1.151 996 R HN 0.667 nan 8.270 nan 0.000 0.450 997 N N 3.997 122.699 118.700 0.004 0.000 2.458 997 N HA 0.115 4.863 4.740 0.012 0.000 0.270 997 N C -0.843 174.668 175.510 0.002 0.000 1.102 997 N CA 0.038 53.089 53.050 0.003 0.000 0.967 997 N CB 1.452 39.941 38.487 0.003 0.000 1.078 997 N HN 0.449 nan 8.380 nan 0.000 0.471 998 K N 1.582 121.983 120.400 0.002 0.000 2.095 998 K HA 0.290 4.617 4.320 0.012 0.000 0.252 998 K C 0.938 177.539 176.600 0.001 0.000 0.977 998 K CA -0.836 55.452 56.287 0.002 0.000 0.900 998 K CB 1.320 33.821 32.500 0.001 0.000 1.060 998 K HN 0.181 nan 8.250 nan 0.000 0.449 999 K N 1.176 121.576 120.400 0.001 0.000 2.062 999 K HA -0.055 4.273 4.320 0.012 0.000 0.205 999 K C 0.167 176.768 176.600 0.001 0.000 1.051 999 K CA 1.407 57.695 56.287 0.001 0.000 0.941 999 K CB 0.098 32.598 32.500 0.001 0.000 0.719 999 K HN 0.561 nan 8.250 nan 0.000 0.440 1000 Q N 0.715 120.515 119.800 0.001 0.000 2.323 1000 Q HA 0.251 4.598 4.340 0.012 0.000 0.271 1000 Q C -0.640 175.360 176.000 0.000 0.000 1.048 1000 Q CA -0.732 55.072 55.803 0.000 0.000 0.792 1000 Q CB 2.083 30.822 28.738 0.000 0.000 1.280 1000 Q HN -0.104 nan 8.270 nan 0.000 0.441 1001 Q N 1.396 121.196 119.800 -0.000 0.000 2.443 1001 Q HA 0.319 4.666 4.340 0.012 0.000 0.232 1001 Q C -2.019 173.981 176.000 -0.001 0.000 1.026 1001 Q CA -1.637 54.165 55.803 -0.000 0.000 0.924 1001 Q CB -0.353 28.384 28.738 -0.001 0.000 1.256 1001 Q HN 0.424 nan 8.270 nan 0.000 0.519 1002 P HA 0.113 nan 4.420 nan 0.000 0.269 1002 P C -0.463 176.837 177.300 -0.001 0.000 1.209 1002 P CA 0.140 63.240 63.100 -0.001 0.000 0.776 1002 P CB 0.540 32.239 31.700 -0.001 0.000 0.876 1003 T N 0.000 114.553 114.554 -0.001 0.000 3.816 1003 T HA 0.000 4.357 4.350 0.012 0.000 0.228 1003 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1003 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 1003 T HN 0.000 nan 8.240 nan 0.000 0.658