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 2gmx_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 0.001 0.000 0.800 554 P CB 0.000 31.701 31.700 0.001 0.000 0.726 555 K N 2.381 122.782 120.400 0.002 0.000 7.012 555 K HA -0.123 4.197 4.320 -0.000 0.000 0.677 555 K C 0.579 177.180 176.600 0.002 0.000 2.516 555 K CA 1.120 57.408 56.287 0.002 0.000 1.841 555 K CB 0.006 32.507 32.500 0.001 0.000 1.900 555 K HN 0.707 nan 8.250 nan 0.000 0.293 556 R N 3.596 124.097 120.500 0.002 0.000 2.811 556 R HA 0.297 4.637 4.340 -0.000 0.000 0.265 556 R C -1.484 174.818 176.300 0.003 0.000 1.026 556 R CA -0.985 55.116 56.100 0.003 0.000 1.142 556 R CB -0.299 30.003 30.300 0.003 0.000 1.027 556 R HN 0.371 nan 8.270 nan 0.000 0.465 557 P HA 0.176 nan 4.420 nan 0.000 0.281 557 P C -0.542 176.760 177.300 0.004 0.000 1.281 557 P CA -0.505 62.597 63.100 0.004 0.000 0.811 557 P CB 1.217 32.920 31.700 0.005 0.000 1.154 558 T N -4.229 110.328 114.554 0.004 0.000 3.714 558 T HA 0.296 4.646 4.350 -0.000 0.000 0.309 558 T C 0.049 174.752 174.700 0.005 0.000 0.958 558 T CA -0.358 61.745 62.100 0.004 0.000 1.010 558 T CB -0.757 68.113 68.868 0.003 0.000 1.202 558 T HN 0.395 nan 8.240 nan 0.000 0.476 559 T N 1.347 115.905 114.554 0.007 0.000 2.742 559 T HA 0.848 5.198 4.350 -0.000 0.000 0.282 559 T C -1.085 173.622 174.700 0.012 0.000 1.025 559 T CA -1.009 61.096 62.100 0.008 0.000 1.020 559 T CB 1.982 70.855 68.868 0.008 0.000 1.317 559 T HN 0.294 nan 8.240 nan 0.000 0.538 560 L N 1.935 123.168 121.223 0.016 0.000 4.580 560 L HA 0.164 4.504 4.340 -0.000 0.000 0.231 560 L C -1.029 175.860 176.870 0.031 0.000 1.087 560 L CA -0.660 54.193 54.840 0.021 0.000 1.397 560 L CB 0.292 42.362 42.059 0.019 0.000 1.856 560 L HN 0.683 nan 8.230 nan 0.000 0.706 561 N N 3.587 122.310 118.700 0.038 0.000 2.394 561 N HA 0.115 4.855 4.740 -0.000 0.000 0.288 561 N C -0.394 175.168 175.510 0.087 0.000 1.272 561 N CA 0.194 53.280 53.050 0.060 0.000 1.004 561 N CB 0.247 38.774 38.487 0.066 0.000 1.393 561 N HN 0.470 nan 8.380 nan 0.000 0.488 562 L N 4.055 125.331 121.223 0.089 0.000 2.389 562 L HA 0.328 4.668 4.340 -0.000 0.000 0.265 562 L C -0.361 176.619 176.870 0.184 0.000 1.167 562 L CA -0.425 54.473 54.840 0.098 0.000 1.045 562 L CB -0.795 41.303 42.059 0.065 0.000 1.351 562 L HN 0.436 nan 8.230 nan 0.000 0.419 563 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