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 1thp_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 0.000 174.999 174.990 0.014 0.000 1.270 1 C CA 0.000 59.026 59.018 0.013 0.000 1.963 1 C CB 0.000 27.746 27.740 0.009 0.000 2.134 2 G N 0.552 109.362 108.800 0.015 0.000 2.196 2 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.268 2 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.268 2 G C -0.291 174.624 174.900 0.024 0.000 0.975 2 G CA 0.903 46.012 45.100 0.015 0.000 0.648 2 G HN 1.363 nan 8.290 nan 0.000 0.538 3 L N 0.732 121.974 121.223 0.031 0.000 2.298 3 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 3 L C 0.564 177.469 176.870 0.059 0.000 1.013 3 L CA -0.933 53.933 54.840 0.043 0.000 0.824 3 L CB 1.495 43.574 42.059 0.033 0.000 1.221 3 L HN 0.083 nan 8.230 nan 0.000 0.418 4 R N 3.833 124.390 120.500 0.095 0.000 2.234 4 R HA 0.240 4.580 4.340 -0.000 0.000 0.324 4 R C -1.752 174.610 176.300 0.102 0.000 1.054 4 R CA -1.678 54.502 56.100 0.133 0.000 0.912 4 R CB 0.814 31.270 30.300 0.259 0.000 1.030 4 R HN 0.296 nan 8.270 nan 0.000 0.455 5 P HA -0.204 nan 4.420 nan 0.000 0.216 5 P C 0.736 177.996 177.300 -0.067 0.000 1.154 5 P CA 1.165 64.262 63.100 -0.005 0.000 0.865 5 P CB 0.230 31.923 31.700 -0.013 0.000 0.789 6 L N -3.675 117.461 121.223 -0.146 0.000 2.599 6 L HA 0.106 4.446 4.340 -0.000 0.000 0.230 6 L C 1.276 177.703 176.870 -0.739 0.000 1.141 6 L CA 1.224 55.800 54.840 -0.440 0.000 0.877 6 L CB -1.124 40.582 42.059 -0.588 0.000 1.009 6 L HN -0.071 nan 8.230 nan 0.000 0.447 7 F N -1.535 118.415 119.950 -0.000 0.000 1.939 7 F HA 0.144 4.671 4.527 -0.000 0.000 0.225 7 F C 2.113 177.913 175.800 -0.000 0.000 1.213 7 F CA -0.257 57.743 58.000 -0.000 0.000 1.303 7 F CB -0.365 38.635 39.000 -0.000 0.000 1.808 7 F HN -0.243 nan 8.300 nan 0.000 0.329 8 E N 1.135 121.465 120.200 0.217 0.000 2.085 8 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 8 E C 1.705 178.344 176.600 0.065 0.000 0.994 8 E CA 1.498 57.964 56.400 0.111 0.000 0.801 8 E CB -0.240 29.509 29.700 0.083 0.000 0.743 8 E HN 0.245 nan 8.360 nan 0.000 0.453 9 K N 0.142 120.572 120.400 0.050 0.000 2.362 9 K HA -0.059 4.261 4.320 -0.000 0.000 0.200 9 K C 1.311 177.913 176.600 0.003 0.000 1.046 9 K CA 0.785 57.084 56.287 0.020 0.000 0.952 9 K CB 0.067 32.573 32.500 0.009 0.000 0.753 9 K HN -0.012 nan 8.250 nan 0.000 0.466 10 K N 0.133 120.531 120.400 -0.002 0.000 2.358 10 K HA 0.128 4.448 4.320 -0.000 0.000 0.200 10 K C -0.109 176.494 176.600 0.005 0.000 1.030 10 K CA -0.025 56.250 56.287 -0.019 0.000 1.097 10 K CB 0.730 33.192 32.500 -0.065 0.000 0.862 10 K HN -0.142 nan 8.250 nan 0.000 0.534 11 S N 0.889 116.606 115.700 0.029 0.000 3.682 11 S HA -0.148 4.322 4.470 -0.000 0.000 0.354 11 S C -0.488 174.142 174.600 0.051 0.000 1.034 11 S CA 0.487 58.709 58.200 0.037 0.000 1.084 11 S CB -1.145 62.068 63.200 0.022 0.000 0.903 11 S HN 0.272 nan 8.310 nan 0.000 0.470 12 L N 0.961 122.235 121.223 0.085 0.000 2.365 12 L HA 0.570 4.910 4.340 -0.000 0.000 0.273 12 L C 0.683 177.687 176.870 0.224 0.000 1.000 12 L CA -0.733 54.181 54.840 0.123 0.000 0.819 12 L CB 1.442 43.556 42.059 0.092 0.000 1.284 12 L HN 0.382 nan 8.230 nan 0.000 0.418 13 E N 3.142 123.444 120.200 0.170 0.000 3.552 13 E HA 0.368 4.718 4.350 -0.000 0.000 0.264 13 E C -0.081 176.595 176.600 0.127 0.000 1.170 13 E CA -0.753 55.720 56.400 0.121 0.000 1.313 13 E CB 0.808 30.535 29.700 0.045 0.000 1.522 13 E HN 0.215 nan 8.360 nan 0.000 0.653 14 I N 0.000 120.567 120.570 -0.005 0.000 2.984 14 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494