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 1ths_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 0.000 174.997 174.990 0.011 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 1.931 110.738 108.800 0.012 0.000 2.180 2 G HA2 -0.216 3.747 3.960 0.004 0.000 0.263 2 G HA3 -0.216 3.747 3.960 0.004 0.000 0.263 2 G C -0.269 174.642 174.900 0.019 0.000 0.989 2 G CA 0.796 45.903 45.100 0.011 0.000 0.692 2 G HN 1.378 nan 8.290 nan 0.000 0.526 3 L N 0.562 121.801 121.223 0.027 0.000 2.295 3 L HA 0.459 4.801 4.340 0.004 0.000 0.281 3 L C 0.833 177.737 176.870 0.057 0.000 1.018 3 L CA -0.926 53.938 54.840 0.039 0.000 0.841 3 L CB 1.150 43.227 42.059 0.031 0.000 1.218 3 L HN 0.097 nan 8.230 nan 0.000 0.424 4 R N 4.113 124.667 120.500 0.090 0.000 2.389 4 R HA 0.146 4.488 4.340 0.004 0.000 0.295 4 R C -1.485 174.886 176.300 0.119 0.000 1.075 4 R CA -1.444 54.738 56.100 0.136 0.000 1.005 4 R CB 0.582 31.030 30.300 0.247 0.000 0.987 4 R HN 0.322 nan 8.270 nan 0.000 0.452 5 P HA -0.122 nan 4.420 nan 0.000 0.222 5 P C 0.476 177.767 177.300 -0.016 0.000 1.147 5 P CA 1.250 64.367 63.100 0.028 0.000 0.790 5 P CB 0.244 31.955 31.700 0.018 0.000 0.780 6 L N -4.028 117.178 121.223 -0.028 0.000 2.640 6 L HA 0.237 4.580 4.340 0.004 0.000 0.230 6 L C 1.255 177.737 176.870 -0.647 0.000 1.123 6 L CA 0.193 54.840 54.840 -0.323 0.000 0.900 6 L CB -0.169 41.651 42.059 -0.398 0.000 1.146 6 L HN -0.108 nan 8.230 nan 0.000 0.484 7 F N -0.754 119.196 119.950 -0.000 0.000 1.939 7 F HA 0.147 4.674 4.527 -0.000 0.000 0.225 7 F C 2.087 177.887 175.800 -0.000 0.000 1.213 7 F CA -0.290 57.710 58.000 -0.000 0.000 1.303 7 F CB -0.162 38.838 39.000 -0.000 0.000 1.808 7 F HN -0.300 nan 8.300 nan 0.000 0.329 8 E N 1.062 121.387 120.200 0.210 0.000 2.086 8 E HA -0.230 4.122 4.350 0.004 0.000 0.200 8 E C 1.803 178.441 176.600 0.063 0.000 1.012 8 E CA 1.658 58.122 56.400 0.108 0.000 0.812 8 E CB -0.258 29.491 29.700 0.082 0.000 0.743 8 E HN 0.038 nan 8.360 nan 0.000 0.453 9 K N 0.434 120.867 120.400 0.054 0.000 2.152 9 K HA -0.086 4.237 4.320 0.004 0.000 0.206 9 K C 1.321 177.924 176.600 0.005 0.000 1.048 9 K CA 1.318 57.619 56.287 0.023 0.000 0.933 9 K CB 0.072 32.580 32.500 0.013 0.000 0.721 9 K HN 0.042 nan 8.250 nan 0.000 0.447 10 K N -0.882 119.515 120.400 -0.006 0.000 2.358 10 K HA 0.151 4.473 4.320 0.004 0.000 0.200 10 K C 0.084 176.681 176.600 -0.005 0.000 1.030 10 K CA 0.349 56.623 56.287 -0.023 0.000 1.097 10 K CB 0.851 33.311 32.500 -0.066 0.000 0.862 10 K HN 0.039 nan 8.250 nan 0.000 0.534 11 S N 0.865 116.577 115.700 0.021 0.000 3.586 11 S HA -0.137 4.335 4.470 0.004 0.000 0.309 11 S C -0.207 174.418 174.600 0.042 0.000 1.195 11 S CA 0.204 58.423 58.200 0.032 0.000 0.895 11 S CB -1.511 61.700 63.200 0.018 0.000 0.983 11 S HN 0.277 nan 8.310 nan 0.000 0.563 12 L N 1.459 122.717 121.223 0.059 0.000 2.309 12 L HA 0.584 4.926 4.340 0.004 0.000 0.282 12 L C 0.886 177.900 176.870 0.240 0.000 1.036 12 L CA -0.749 54.144 54.840 0.088 0.000 0.806 12 L CB 1.329 43.376 42.059 -0.021 0.000 1.220 12 L HN 0.332 nan 8.230 nan 0.000 0.429 13 E N 0.876 121.200 120.200 0.206 0.000 3.099 13 E HA 0.707 5.060 4.350 0.004 0.000 0.259 13 E C 0.175 176.922 176.600 0.245 0.000 1.274 13 E CA 0.048 56.563 56.400 0.191 0.000 1.111 13 E CB 1.284 31.037 29.700 0.089 0.000 1.327 13 E HN 0.762 nan 8.360 nan 0.000 0.652 14 G N 0.187 108.986 108.800 -0.002 0.000 2.341 14 G HA2 -0.172 3.791 3.960 0.004 0.000 0.196 14 G HA3 -0.172 3.791 3.960 0.004 0.000 0.196 14 G C -0.327 174.573 174.900 -0.000 0.000 1.231 14 G CA -0.192 44.907 45.100 -0.002 0.000 1.155 14 G HN 0.534 nan 8.290 nan 0.000 0.529 15 R N 0.000 120.501 120.500 0.001 0.000 2.786 15 R HA 0.000 4.342 4.340 0.004 0.000 0.208 15 R CA 0.000 56.101 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