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 1sjh_1_C DATA FIRST_RESID 34 DATA SEQUENCE PEVIPMFSAL SEG 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 34 P HA 0.000 nan 4.420 nan 0.000 0.216 34 P C 0.000 177.299 177.300 -0.002 0.000 1.155 34 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 34 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 35 E N 1.241 121.439 120.200 -0.002 0.000 2.171 35 E HA 0.515 4.865 4.350 0.000 0.000 0.271 35 E C -0.924 175.670 176.600 -0.011 0.000 0.916 35 E CA -0.856 55.541 56.400 -0.004 0.000 0.774 35 E CB 1.537 31.238 29.700 0.002 0.000 1.128 35 E HN 0.195 nan 8.360 nan 0.000 0.403 36 V N 6.064 125.968 119.914 -0.016 0.000 2.488 36 V HA 0.204 4.324 4.120 0.000 0.000 0.277 36 V C 0.280 176.350 176.094 -0.040 0.000 1.046 36 V CA -0.021 62.263 62.300 -0.027 0.000 0.986 36 V CB 0.649 32.455 31.823 -0.027 0.000 0.989 36 V HN 0.608 nan 8.190 nan 0.000 0.475 37 I N 7.555 128.090 120.570 -0.058 0.000 2.377 37 I HA 0.470 4.640 4.170 0.000 0.000 0.293 37 I C -1.739 174.283 176.117 -0.159 0.000 0.987 37 I CA -1.495 59.749 61.300 -0.092 0.000 1.185 37 I CB 2.018 39.974 38.000 -0.073 0.000 1.341 37 I HN 0.550 nan 8.210 nan 0.000 0.455 38 P HA 0.455 nan 4.420 nan 0.000 0.283 38 P C -1.148 175.820 177.300 -0.553 0.000 1.271 38 P CA -0.721 62.172 63.100 -0.344 0.000 0.841 38 P CB 1.402 32.901 31.700 -0.334 0.000 1.122 39 M N 0.858 120.222 119.600 -0.393 0.000 2.249 39 M HA 0.321 4.801 4.480 0.000 0.000 0.351 39 M C -0.288 175.780 176.300 -0.387 0.000 1.180 39 M CA -0.261 54.840 55.300 -0.332 0.000 1.127 39 M CB 0.098 32.614 32.600 -0.140 0.000 1.546 39 M HN 0.254 nan 8.290 nan 0.000 0.461 40 F N 0.358 120.308 119.950 -0.000 0.000 2.404 40 F HA 0.298 4.825 4.527 -0.000 0.000 0.339 40 F C 0.993 176.793 175.800 -0.000 0.000 1.105 40 F CA -0.491 57.509 58.000 -0.000 0.000 1.087 40 F CB 0.800 39.800 39.000 -0.000 0.000 1.143 40 F HN 0.453 nan 8.300 nan 0.000 0.491 41 S N 1.778 117.600 115.700 0.203 0.000 2.552 41 S HA 0.398 4.868 4.470 0.000 0.000 0.289 41 S C 0.147 174.802 174.600 0.090 0.000 1.304 41 S CA -0.621 57.644 58.200 0.108 0.000 1.063 41 S CB 0.393 63.644 63.200 0.084 0.000 0.848 41 S HN 0.731 nan 8.310 nan 0.000 0.499 42 A N 2.969 125.825 122.820 0.060 0.000 2.301 42 A HA 0.575 4.895 4.320 0.000 0.000 0.298 42 A C -0.347 177.255 177.584 0.031 0.000 1.185 42 A CA -0.617 51.446 52.037 0.044 0.000 0.830 42 A CB 0.250 19.271 19.000 0.035 0.000 1.112 42 A HN 0.686 nan 8.150 nan 0.000 0.508 43 L N 2.688 123.925 121.223 0.023 0.000 2.326 43 L HA 0.430 4.770 4.340 0.000 0.000 0.278 43 L C 0.535 177.412 176.870 0.012 0.000 1.092 43 L CA 0.546 55.396 54.840 0.016 0.000 0.810 43 L CB 1.152 43.217 42.059 0.010 0.000 1.153 43 L HN 0.663 nan 8.230 nan 0.000 0.439 44 S N 2.830 118.536 115.700 0.011 0.000 2.593 44 S HA 0.145 4.615 4.470 0.000 0.000 0.269 44 S C -0.153 174.450 174.600 0.006 0.000 1.334 44 S CA -0.516 57.689 58.200 0.008 0.000 1.015 44 S CB 0.515 63.720 63.200 0.008 0.000 0.912 44 S HN 0.673 nan 8.310 nan 0.000 0.541 45 E N 0.998 121.201 120.200 0.005 0.000 2.324 45 E HA 0.328 4.678 4.350 0.000 0.000 0.271 45 E C 0.927 177.529 176.600 0.003 0.000 1.028 45 E CA -0.460 55.943 56.400 0.004 0.000 0.890 45 E CB 0.259 29.961 29.700 0.003 0.000 1.004 45 E HN 0.707 nan 8.360 nan 0.000 0.431 46 G N 0.000 108.801 108.800 0.002 0.000 0.000 46 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 46 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 46 G CA 0.000 45.101 45.100 0.002 0.000 0.000 46 G HN 0.000 nan 8.290 nan 0.000 0.000