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 3o17_1_G 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 1.922 122.323 120.400 0.003 0.000 2.144 555 K HA 0.395 4.715 4.320 0.000 0.000 0.270 555 K C 0.315 176.917 176.600 0.003 0.000 1.005 555 K CA -0.369 55.920 56.287 0.003 0.000 0.932 555 K CB 0.890 33.391 32.500 0.003 0.000 1.021 555 K HN 0.268 nan 8.250 nan 0.000 0.462 556 R N 3.961 124.463 120.500 0.004 0.000 2.570 556 R HA 0.129 4.469 4.340 0.000 0.000 0.277 556 R C -1.877 174.426 176.300 0.005 0.000 1.039 556 R CA -1.315 54.787 56.100 0.004 0.000 1.065 556 R CB -0.040 30.262 30.300 0.004 0.000 0.964 556 R HN 0.563 nan 8.270 nan 0.000 0.428 557 P HA 0.114 nan 4.420 nan 0.000 0.274 557 P C -0.264 177.041 177.300 0.008 0.000 1.237 557 P CA -0.038 63.066 63.100 0.007 0.000 0.793 557 P CB 0.872 32.576 31.700 0.007 0.000 0.977 558 T N -4.017 110.543 114.554 0.010 0.000 3.567 558 T HA 0.241 4.591 4.350 0.000 0.000 0.314 558 T C -0.347 174.363 174.700 0.016 0.000 0.942 558 T CA -0.424 61.683 62.100 0.012 0.000 0.997 558 T CB -0.794 68.080 68.868 0.010 0.000 1.205 558 T HN 0.492 nan 8.240 nan 0.000 0.518 559 T N 0.402 114.966 114.554 0.018 0.000 3.313 559 T HA 0.600 4.950 4.350 0.000 0.000 0.333 559 T C -1.068 173.648 174.700 0.026 0.000 0.904 559 T CA -0.787 61.327 62.100 0.024 0.000 1.079 559 T CB 1.156 70.037 68.868 0.022 0.000 1.017 559 T HN 0.196 nan 8.240 nan 0.000 0.471 560 L N 2.847 124.089 121.223 0.031 0.000 2.287 560 L HA 0.545 4.885 4.340 0.000 0.000 0.287 560 L C 0.006 176.902 176.870 0.044 0.000 1.022 560 L CA -0.473 54.383 54.840 0.028 0.000 0.814 560 L CB 1.128 43.198 42.059 0.019 0.000 1.217 560 L HN 0.813 nan 8.230 nan 0.000 0.420 561 N N 5.053 123.781 118.700 0.046 0.000 2.508 561 N HA 0.117 4.857 4.740 0.000 0.000 0.253 561 N C 0.672 176.215 175.510 0.055 0.000 1.145 561 N CA -0.214 52.881 53.050 0.074 0.000 0.973 561 N CB 0.413 38.941 38.487 0.069 0.000 1.305 561 N HN 0.821 nan 8.380 nan 0.000 0.506 562 L N 2.585 123.835 121.223 0.046 0.000 2.313 562 L HA 0.091 4.431 4.340 0.000 0.000 0.214 562 L C 0.505 177.269 176.870 -0.178 0.000 1.119 562 L CA 0.425 55.219 54.840 -0.077 0.000 0.809 562 L CB -0.116 41.861 42.059 -0.136 0.000 0.933 562 L HN 0.460 nan 8.230 nan 0.000 0.449 563 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