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 3ck0_1_P DATA FIRST_RESID 1 DATA SEQUENCE DRVYIHPF 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.018 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.804 40.800 0.006 0.000 0.688 2 R N 1.410 121.924 120.500 0.024 0.000 2.246 2 R HA 0.216 4.556 4.340 0.000 0.000 0.199 2 R C -0.159 176.177 176.300 0.059 0.000 0.984 2 R CA 0.296 56.418 56.100 0.037 0.000 1.015 2 R CB 0.361 30.677 30.300 0.027 0.000 0.930 2 R HN 0.003 nan 8.270 nan 0.000 0.475 3 V N 2.258 122.200 119.914 0.047 0.000 2.557 3 V HA -0.120 4.000 4.120 0.000 0.000 0.301 3 V C -0.076 176.073 176.094 0.091 0.000 1.026 3 V CA 0.240 62.575 62.300 0.058 0.000 1.137 3 V CB -0.138 31.699 31.823 0.025 0.000 0.917 3 V HN 0.101 nan 8.190 nan 0.000 0.484 4 Y N 6.517 126.811 120.300 -0.009 0.000 2.308 4 Y HA 0.614 5.164 4.550 -0.000 0.000 0.329 4 Y C 0.098 175.996 175.900 -0.003 0.000 1.111 4 Y CA -1.209 56.886 58.100 -0.007 0.000 1.179 4 Y CB 1.022 39.477 38.460 -0.009 0.000 1.201 4 Y HN 0.593 nan 8.280 nan 0.000 0.483 5 I N 3.654 123.798 120.570 -0.709 0.000 2.533 5 I HA 0.335 4.505 4.170 0.000 0.000 0.290 5 I C -1.388 174.233 176.117 -0.827 0.000 1.056 5 I CA -0.826 60.170 61.300 -0.506 0.000 1.057 5 I CB 1.199 39.029 38.000 -0.282 0.000 1.240 5 I HN 0.660 nan 8.210 nan 0.000 0.423 6 H N 8.195 126.935 119.070 -0.550 0.000 2.620 6 H HA 0.482 5.038 4.556 -0.000 0.000 0.313 6 H C -1.622 173.481 175.328 -0.376 0.000 1.075 6 H CA -1.520 54.284 56.048 -0.406 0.000 1.397 6 H CB 1.510 31.238 29.762 -0.058 0.000 1.446 6 H HN 0.446 nan 8.280 nan 0.000 0.493 7 P HA 0.002 nan 4.420 nan 0.000 0.241 7 P C -0.580 176.385 177.300 -0.557 0.000 1.191 7 P CA 0.651 63.338 63.100 -0.689 0.000 0.771 7 P CB 0.450 31.612 31.700 -0.896 0.000 0.929 8 F N 0.000 119.772 119.950 -0.296 0.000 2.286 8 F HA 0.000 4.527 4.527 0.000 0.000 0.279 8 F CA 0.000 57.898 58.000 -0.170 0.000 1.383 8 F CB 0.000 38.879 39.000 -0.202 0.000 1.145 8 F HN 0.000 nan 8.300 nan 0.000 0.574