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 3hat_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.996 174.990 0.010 0.000 1.270 1 C CA 0.000 59.024 59.018 0.009 0.000 1.963 1 C CB 0.000 27.744 27.740 0.006 0.000 2.134 2 G N 1.541 110.347 108.800 0.011 0.000 2.180 2 G HA2 -0.222 3.741 3.960 0.004 0.000 0.263 2 G HA3 -0.222 3.741 3.960 0.004 0.000 0.263 2 G C -0.263 174.648 174.900 0.018 0.000 0.989 2 G CA 0.841 45.947 45.100 0.010 0.000 0.692 2 G HN 1.388 nan 8.290 nan 0.000 0.526 3 L N 0.675 121.913 121.223 0.025 0.000 2.277 3 L HA 0.437 4.780 4.340 0.004 0.000 0.284 3 L C 0.954 177.856 176.870 0.053 0.000 1.028 3 L CA -0.876 53.986 54.840 0.037 0.000 0.835 3 L CB 1.084 43.161 42.059 0.031 0.000 1.215 3 L HN 0.074 nan 8.230 nan 0.000 0.425 4 R N 4.301 124.850 120.500 0.081 0.000 2.370 4 R HA 0.083 4.426 4.340 0.004 0.000 0.309 4 R C -1.361 175.011 176.300 0.120 0.000 1.059 4 R CA -1.436 54.740 56.100 0.125 0.000 0.981 4 R CB 0.527 30.949 30.300 0.204 0.000 0.972 4 R HN 0.343 nan 8.270 nan 0.000 0.437 5 P HA -0.194 nan 4.420 nan 0.000 0.216 5 P C 0.683 177.988 177.300 0.008 0.000 1.153 5 P CA 1.126 64.249 63.100 0.038 0.000 0.858 5 P CB 0.217 31.932 31.700 0.024 0.000 0.789 6 L N -3.423 117.797 121.223 -0.005 0.000 2.591 6 L HA 0.181 4.523 4.340 0.004 0.000 0.228 6 L C 1.358 177.926 176.870 -0.503 0.000 1.133 6 L CA 1.010 55.709 54.840 -0.235 0.000 0.880 6 L CB -0.994 40.879 42.059 -0.311 0.000 1.033 6 L HN -0.121 nan 8.230 nan 0.000 0.450 7 F N -1.975 117.975 119.950 -0.000 0.000 1.939 7 F HA 0.151 4.678 4.527 -0.000 0.000 0.225 7 F C 2.053 177.853 175.800 -0.000 0.000 1.213 7 F CA -0.334 57.666 58.000 -0.000 0.000 1.303 7 F CB -0.356 38.644 39.000 -0.000 0.000 1.808 7 F HN -0.265 nan 8.300 nan 0.000 0.329 8 E N 1.236 121.561 120.200 0.209 0.000 2.055 8 E HA -0.243 4.109 4.350 0.004 0.000 0.209 8 E C 1.785 178.423 176.600 0.064 0.000 1.036 8 E CA 1.917 58.381 56.400 0.106 0.000 0.849 8 E CB -0.335 29.414 29.700 0.081 0.000 0.767 8 E HN 0.029 nan 8.360 nan 0.000 0.461 9 K N 0.410 120.840 120.400 0.050 0.000 2.293 9 K HA -0.157 4.165 4.320 0.004 0.000 0.204 9 K C 0.926 177.529 176.600 0.006 0.000 1.045 9 K CA 1.402 57.702 56.287 0.022 0.000 0.933 9 K CB -0.039 32.469 32.500 0.014 0.000 0.736 9 K HN 0.142 nan 8.250 nan 0.000 0.463 10 K N -0.938 119.460 120.400 -0.003 0.000 2.478 10 K HA 0.215 4.538 4.320 0.004 0.000 0.205 10 K C -0.110 176.487 176.600 -0.006 0.000 1.033 10 K CA 0.105 56.380 56.287 -0.020 0.000 1.091 10 K CB 1.009 33.476 32.500 -0.055 0.000 0.844 10 K HN -0.058 nan 8.250 nan 0.000 0.507 11 S N 1.142 116.853 115.700 0.018 0.000 3.614 11 S HA -0.159 4.313 4.470 0.004 0.000 0.360 11 S C -0.230 174.394 174.600 0.040 0.000 1.023 11 S CA 0.271 58.490 58.200 0.031 0.000 1.114 11 S CB -1.223 61.989 63.200 0.019 0.000 0.907 11 S HN 0.358 nan 8.310 nan 0.000 0.470 12 L N 1.354 122.613 121.223 0.061 0.000 2.329 12 L HA 0.586 4.928 4.340 0.004 0.000 0.279 12 L C 0.790 177.796 176.870 0.227 0.000 1.014 12 L CA -0.772 54.119 54.840 0.085 0.000 0.814 12 L CB 1.520 43.563 42.059 -0.026 0.000 1.257 12 L HN 0.368 nan 8.230 nan 0.000 0.424 13 E N 0.785 121.104 120.200 0.198 0.000 2.961 13 E HA 0.719 5.072 4.350 0.004 0.000 0.254 13 E C 0.202 176.945 176.600 0.238 0.000 1.192 13 E CA 0.043 56.553 56.400 0.184 0.000 1.069 13 E CB 1.412 31.163 29.700 0.086 0.000 1.338 13 E HN 0.755 nan 8.360 nan 0.000 0.596 14 G N 0.311 109.110 108.800 -0.002 0.000 2.501 14 G HA2 -0.209 3.754 3.960 0.004 0.000 0.213 14 G HA3 -0.209 3.754 3.960 0.004 0.000 0.213 14 G C -0.225 174.675 174.900 0.000 0.000 1.158 14 G CA -0.039 45.060 45.100 -0.001 0.000 1.079 14 G HN 0.483 nan 8.290 nan 0.000 0.586 15 R N 0.000 120.501 120.500 0.001 0.000 2.786 15 R HA 0.000 4.343 4.340 0.004 0.000 0.208 15 R CA 0.000 56.102 56.100 0.002 0.000 0.921 15 R CB 0.000 30.302 30.300 0.004 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535