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 1qx9_1_A DATA FIRST_RESID 1 DATA SEQUENCE IcLKKWPWWP WRRcK 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 I HA 0.000 4.137 4.170 -0.056 0.000 0.288 1 I C 0.000 176.071 176.117 -0.077 0.000 1.063 1 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 1 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 2 c N 3.417 121.969 118.600 -0.081 0.000 2.382 2 c HA 0.357 4.890 4.570 -0.063 0.000 0.363 2 c C -0.758 173.248 174.090 -0.140 0.000 1.213 2 c CA -0.670 55.610 56.329 -0.081 0.000 2.363 2 c CB 1.033 43.511 42.510 -0.054 0.000 2.397 2 c HN 0.136 8.320 8.230 -0.076 0.000 0.573 3 L N 3.556 124.692 121.223 -0.146 0.000 2.530 3 L HA -0.049 4.045 4.340 -0.409 0.000 0.273 3 L C -0.584 176.126 176.870 -0.267 0.000 1.141 3 L CA 0.887 55.557 54.840 -0.283 0.000 0.905 3 L CB -0.336 41.594 42.059 -0.216 0.000 1.202 3 L HN 0.255 8.436 8.230 -0.081 0.000 0.473 4 K N 4.432 124.627 120.400 -0.342 0.000 2.706 4 K HA 0.166 4.377 4.320 -0.182 0.000 0.203 4 K C -1.203 175.196 176.600 -0.335 0.000 1.102 4 K CA -0.334 55.801 56.287 -0.252 0.000 1.058 4 K CB 0.761 33.157 32.500 -0.174 0.000 0.779 4 K HN 0.224 8.219 8.250 -0.425 0.000 0.483 5 K N -1.182 118.865 120.400 -0.588 0.000 2.313 5 K HA 0.214 4.286 4.320 -0.414 0.000 0.235 5 K C -1.543 174.701 176.600 -0.593 0.000 1.035 5 K CA -0.465 55.390 56.287 -0.719 0.000 0.868 5 K CB 0.810 32.557 32.500 -1.255 0.000 1.232 5 K HN -0.510 7.242 8.250 -0.730 0.061 0.459 6 W N -3.136 118.041 121.300 -0.204 0.000 3.103 6 W HA -0.080 4.547 4.660 -0.054 0.000 0.449 6 W C -1.173 175.233 176.519 -0.189 0.000 1.840 6 W CA -1.739 55.440 57.345 -0.277 0.000 0.465 6 W CB -1.942 27.117 29.460 -0.668 0.000 2.860 6 W HN 0.277 8.400 8.180 -0.095 0.000 0.428 7 P HA -0.011 4.498 4.420 0.148 0.000 0.239 7 P C -0.998 176.485 177.300 0.304 0.000 1.184 7 P CA 1.023 64.265 63.100 0.236 0.000 0.760 7 P CB 0.160 32.013 31.700 0.256 0.000 0.884 8 W N -5.587 115.842 121.300 0.214 0.000 1.903 8 W HA 0.212 4.930 4.660 0.096 0.000 0.349 8 W C -2.010 174.636 176.519 0.211 0.000 0.814 8 W CA -1.978 55.455 57.345 0.147 0.000 2.728 8 W CB -0.982 28.526 29.460 0.080 0.000 1.621 8 W HN -0.202 7.826 8.180 -0.103 0.089 0.644 9 W N 4.234 125.332 121.300 -0.337 0.000 2.316 9 W HA 0.153 4.398 4.660 -0.692 0.000 0.311 9 W C -1.304 175.036 176.519 -0.299 0.000 1.217 9 W CA -2.392 54.700 57.345 -0.421 0.000 1.199 9 W CB 1.227 30.553 29.460 -0.223 0.000 1.202 9 W HN -0.541 7.678 8.180 0.158 0.056 0.528 10 P HA -0.051 4.066 4.420 -0.505 0.000 0.213 10 P C -0.478 176.384 177.300 -0.730 0.000 1.169 10 P CA 1.420 63.955 63.100 -0.942 0.000 0.885 10 P CB 0.329 31.165 31.700 -1.440 0.000 0.779 11 W N -0.816 120.117 121.300 -0.611 0.000 1.870 11 W HA 0.017 4.603 4.660 -0.124 0.000 0.428 11 W C 0.134 176.699 176.519 0.076 0.000 1.853 11 W CA -0.017 57.203 57.345 -0.209 0.000 2.054 11 W CB 0.363 29.733 29.460 -0.149 0.000 1.431 11 W HN -0.120 6.764 8.180 -2.159 0.000 0.739 12 R N -2.359 118.392 120.500 0.418 0.000 3.428 12 R HA -0.085 4.516 4.340 0.435 0.000 0.091 12 R C -1.215 175.209 176.300 0.207 0.000 0.500 12 R CA -0.571 55.730 56.100 0.335 0.000 0.309 12 R CB 0.103 30.540 30.300 0.230 0.000 0.673 12 R HN -0.441 8.068 8.270 0.398 0.000 0.320 13 R N -0.255 120.325 120.500 0.134 0.000 3.056 13 R HA -0.131 4.250 4.340 0.068 0.000 0.264 13 R C -1.113 175.224 176.300 0.062 0.000 1.005 13 R CA -0.033 56.118 56.100 0.085 0.000 0.665 13 R CB -2.077 28.273 30.300 0.084 0.000 1.296 13 R HN 0.286 8.631 8.270 0.125 0.000 0.404 14 c N -1.363 117.266 118.600 0.049 0.000 2.451 14 c HA 0.207 4.787 4.570 0.017 0.000 0.102 14 c C 0.744 174.842 174.090 0.013 0.000 2.708 14 c CA -1.349 54.994 56.329 0.022 0.000 1.944 14 c CB 0.493 43.011 42.510 0.013 0.000 2.859 14 c HN -0.019 8.244 8.230 0.055 0.000 0.331 15 K N 0.000 120.402 120.400 0.004 0.000 2.780 15 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 15 K CA 0.000 56.288 56.287 0.002 0.000 0.838 15 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 15 K HN 0.000 8.249 8.250 -0.002 0.000 0.543