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 2h96_1_F DATA FIRST_RESID 554 DATA SEQUENCE PKRPTTLNLF 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 554 P HA 0.000 nan 4.420 nan 0.000 0.216 554 P C 0.000 177.301 177.300 0.002 0.000 1.155 554 P CA 0.000 63.101 63.100 0.002 0.000 0.800 554 P CB 0.000 31.701 31.700 0.002 0.000 0.726 555 K N 1.521 121.923 120.400 0.002 0.000 2.259 555 K HA 0.565 4.885 4.320 0.000 0.000 0.249 555 K C 0.083 176.685 176.600 0.003 0.000 0.942 555 K CA -0.687 55.601 56.287 0.002 0.000 0.816 555 K CB 1.600 34.101 32.500 0.002 0.000 1.155 555 K HN 0.238 nan 8.250 nan 0.000 0.428 556 R N 3.324 123.825 120.500 0.003 0.000 2.538 556 R HA 0.110 4.450 4.340 0.000 0.000 0.282 556 R C -1.855 174.447 176.300 0.004 0.000 1.009 556 R CA -1.174 54.928 56.100 0.003 0.000 1.063 556 R CB -0.453 29.848 30.300 0.003 0.000 0.945 556 R HN 0.520 nan 8.270 nan 0.000 0.414 557 P HA -0.011 nan 4.420 nan 0.000 0.271 557 P C 0.506 177.809 177.300 0.005 0.000 1.233 557 P CA 0.059 63.162 63.100 0.005 0.000 0.789 557 P CB 0.731 32.435 31.700 0.006 0.000 0.951 558 T N -4.633 109.924 114.554 0.005 0.000 3.009 558 T HA 0.151 4.501 4.350 0.000 0.000 0.267 558 T C 0.448 175.152 174.700 0.006 0.000 0.942 558 T CA 0.130 62.233 62.100 0.005 0.000 0.883 558 T CB -0.448 68.422 68.868 0.004 0.000 1.192 558 T HN 0.500 nan 8.240 nan 0.000 0.524 559 T N 0.731 115.290 114.554 0.008 0.000 2.932 559 T HA 0.792 5.142 4.350 0.000 0.000 0.289 559 T C -1.083 173.626 174.700 0.014 0.000 1.039 559 T CA -0.902 61.204 62.100 0.010 0.000 1.024 559 T CB 2.179 71.053 68.868 0.010 0.000 1.090 559 T HN 0.276 nan 8.240 nan 0.000 0.496 560 L N 1.976 123.211 121.223 0.019 0.000 2.727 560 L HA 0.384 4.724 4.340 0.000 0.000 0.255 560 L C -0.744 176.149 176.870 0.037 0.000 0.983 560 L CA -0.432 54.422 54.840 0.024 0.000 0.945 560 L CB 1.446 43.518 42.059 0.021 0.000 1.242 560 L HN 0.804 nan 8.230 nan 0.000 0.449 561 N N 5.055 123.783 118.700 0.046 0.000 2.484 561 N HA 0.068 4.808 4.740 0.000 0.000 0.295 561 N C 0.396 175.963 175.510 0.096 0.000 1.240 561 N CA 0.201 53.296 53.050 0.075 0.000 1.085 561 N CB 0.222 38.759 38.487 0.082 0.000 1.465 561 N HN 0.729 nan 8.380 nan 0.000 0.496 562 L N 2.748 124.028 121.223 0.096 0.000 2.855 562 L HA 0.093 4.433 4.340 0.000 0.000 0.257 562 L C 0.303 177.264 176.870 0.152 0.000 1.206 562 L CA 0.111 55.006 54.840 0.091 0.000 1.042 562 L CB -0.768 41.332 42.059 0.069 0.000 1.321 562 L HN 0.338 nan 8.230 nan 0.000 0.417 563 F N 0.000 119.950 119.950 -0.000 0.000 2.286 563 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 563 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 563 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 563 F HN 0.000 nan 8.300 nan 0.000 0.574