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 3i7o_1_B DATA FIRST_RESID 9 DATA SEQUENCE HLLWDVRKRS LGL 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 9 H HA 0.000 nan 4.556 nan 0.000 0.296 9 H C 0.000 175.446 175.328 0.196 0.000 0.993 9 H CA 0.000 56.178 56.048 0.216 0.000 1.023 9 H CB 0.000 29.907 29.762 0.242 0.000 1.292 10 L N 0.731 122.092 121.223 0.230 0.000 2.043 10 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 10 L C 2.550 179.490 176.870 0.117 0.000 1.075 10 L CA 1.542 56.462 54.840 0.133 0.000 0.752 10 L CB -0.591 41.517 42.059 0.081 0.000 0.891 10 L HN 0.541 nan 8.230 nan 0.000 0.432 11 L N -1.368 119.900 121.223 0.074 0.000 2.010 11 L HA -0.292 4.047 4.340 -0.000 0.000 0.219 11 L C 2.527 179.337 176.870 -0.101 0.000 1.077 11 L CA 2.123 56.903 54.840 -0.100 0.000 0.773 11 L CB -0.750 41.147 42.059 -0.270 0.000 0.892 11 L HN 0.324 nan 8.230 nan 0.000 0.436 12 W N -0.123 121.216 121.300 0.065 0.000 2.358 12 W HA -0.204 4.456 4.660 0.000 0.000 0.303 12 W C 2.532 179.076 176.519 0.041 0.000 1.208 12 W CA 1.055 58.432 57.345 0.054 0.000 1.274 12 W CB -0.394 29.118 29.460 0.086 0.000 1.138 12 W HN 0.173 nan 8.180 nan 0.000 0.515 13 D N -0.113 120.451 120.400 0.274 0.000 2.219 13 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 13 D C 2.084 178.440 176.300 0.093 0.000 0.970 13 D CA 1.006 55.101 54.000 0.158 0.000 0.851 13 D CB 0.157 41.034 40.800 0.127 0.000 0.943 13 D HN 0.003 nan 8.370 nan 0.000 0.488 14 V N 0.616 120.569 119.914 0.066 0.000 2.453 14 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 14 V C 2.502 178.608 176.094 0.021 0.000 1.048 14 V CA 1.275 63.592 62.300 0.028 0.000 1.049 14 V CB -0.279 31.546 31.823 0.004 0.000 0.672 14 V HN 0.051 nan 8.190 nan 0.000 0.457 15 R N 0.480 120.990 120.500 0.018 0.000 2.082 15 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 15 R C 2.394 178.727 176.300 0.055 0.000 1.136 15 R CA 1.670 57.782 56.100 0.020 0.000 0.935 15 R CB -0.424 29.888 30.300 0.020 0.000 0.842 15 R HN 0.445 nan 8.270 nan 0.000 0.430 16 K N 0.030 120.488 120.400 0.096 0.000 2.103 16 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 16 K C 2.212 178.847 176.600 0.057 0.000 1.048 16 K CA 1.248 57.590 56.287 0.091 0.000 0.930 16 K CB -0.127 32.439 32.500 0.110 0.000 0.716 16 K HN 0.177 nan 8.250 nan 0.000 0.444 17 R N 0.703 121.233 120.500 0.050 0.000 2.062 17 R HA -0.087 4.252 4.340 -0.000 0.000 0.231 17 R C 2.635 178.950 176.300 0.025 0.000 1.136 17 R CA 1.730 57.850 56.100 0.034 0.000 0.948 17 R CB -0.547 29.771 30.300 0.030 0.000 0.845 17 R HN 0.292 nan 8.270 nan 0.000 0.430 18 S N 1.444 117.156 115.700 0.020 0.000 2.441 18 S HA -0.157 4.313 4.470 -0.000 0.000 0.242 18 S C 1.571 176.180 174.600 0.015 0.000 1.018 18 S CA 1.436 59.643 58.200 0.012 0.000 0.988 18 S CB -0.414 62.788 63.200 0.003 0.000 0.778 18 S HN 0.401 nan 8.310 nan 0.000 0.498 19 L N -1.921 119.315 121.223 0.023 0.000 3.110 19 L HA 0.781 5.121 4.340 -0.000 0.000 0.266 19 L C 0.748 177.633 176.870 0.025 0.000 1.257 19 L CA -0.095 54.759 54.840 0.023 0.000 1.038 19 L CB -0.172 41.903 42.059 0.027 0.000 1.395 19 L HN 0.318 nan 8.230 nan 0.000 0.566 20 G N 0.420 109.233 108.800 0.023 0.000 2.645 20 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.246 20 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.246 20 G C 0.045 174.959 174.900 0.025 0.000 1.322 20 G CA -0.101 45.012 45.100 0.021 0.000 0.898 20 G HN 0.488 nan 8.290 nan 0.000 0.573 21 L N 0.000 121.235 121.223 0.021 0.000 0.000 21 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 21 L CA 0.000 54.852 54.840 0.021 0.000 0.000 21 L CB 0.000 42.068 42.059 0.015 0.000 0.000 21 L HN 0.000 nan 8.230 nan 0.000 0.000