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 2g01_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 4.420 4.420 -0.000 0.000 0.216 554 P C 0.000 177.300 177.300 -0.000 0.000 1.155 554 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 554 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 555 K N -1.395 119.005 120.400 -0.000 0.000 2.644 555 K HA 0.675 4.995 4.320 -0.000 0.000 0.284 555 K C -1.065 175.535 176.600 -0.000 0.000 1.023 555 K CA -0.786 55.501 56.287 -0.000 0.000 0.809 555 K CB 1.984 34.484 32.500 -0.000 0.000 1.504 555 K HN 0.224 8.474 8.250 -0.000 0.000 0.365 556 R N 1.384 121.884 120.500 -0.000 0.000 2.651 556 R HA 0.398 4.738 4.340 -0.000 0.000 0.278 556 R C -2.500 173.800 176.300 -0.000 0.000 1.010 556 R CA -1.715 54.385 56.100 -0.000 0.000 0.896 556 R CB 1.686 31.986 30.300 -0.000 0.000 1.211 556 R HN 0.541 8.811 8.270 -0.000 0.000 0.456 557 P HA 0.105 4.525 4.420 -0.000 0.000 0.270 557 P C -0.278 177.022 177.300 -0.000 0.000 1.223 557 P CA -0.010 63.090 63.100 -0.000 0.000 0.785 557 P CB 0.992 32.692 31.700 -0.000 0.000 0.923 558 T N -2.882 111.672 114.554 -0.000 0.000 3.010 558 T HA 0.100 4.450 4.350 -0.000 0.000 0.253 558 T C 0.795 175.495 174.700 -0.000 0.000 0.939 558 T CA 0.260 62.360 62.100 -0.000 0.000 0.910 558 T CB -0.099 68.769 68.868 -0.000 0.000 1.226 558 T HN 0.724 8.964 8.240 -0.000 0.000 0.508 559 T N 0.674 115.228 114.554 -0.000 0.000 2.940 559 T HA 0.766 5.116 4.350 -0.000 0.000 0.288 559 T C -1.201 173.499 174.700 -0.000 0.000 1.033 559 T CA -0.907 61.193 62.100 -0.000 0.000 1.033 559 T CB 2.075 70.944 68.868 -0.000 0.000 1.079 559 T HN 0.053 8.293 8.240 -0.000 0.000 0.496 560 L N 2.547 123.770 121.223 -0.000 0.000 2.595 560 L HA 0.423 4.763 4.340 -0.000 0.000 0.259 560 L C -0.212 176.658 176.870 -0.000 0.000 1.033 560 L CA -0.336 54.504 54.840 -0.000 0.000 0.901 560 L CB 0.905 42.964 42.059 -0.000 0.000 1.151 560 L HN 0.956 9.186 8.230 -0.000 0.000 0.453 561 N N 4.810 123.510 118.700 -0.000 0.000 2.484 561 N HA 0.119 4.859 4.740 -0.000 0.000 0.295 561 N C -0.066 175.444 175.510 -0.000 0.000 1.240 561 N CA -0.125 52.925 53.050 -0.000 0.000 1.085 561 N CB 0.238 38.724 38.487 -0.000 0.000 1.465 561 N HN 0.585 8.965 8.380 -0.000 0.000 0.496 562 L N 2.362 123.585 121.223 -0.000 0.000 2.505 562 L HA 0.612 4.952 4.340 -0.000 0.000 0.226 562 L C 0.631 177.501 176.870 -0.000 0.000 1.211 562 L CA -0.219 54.621 54.840 -0.000 0.000 0.828 562 L CB 0.084 42.143 42.059 -0.000 0.000 1.331 562 L HN 0.341 8.571 8.230 -0.000 0.000 0.513 563 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 8.300 8.300 -0.000 0.000 0.574