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 1jbn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRcTKSIPPI cFPD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.005 3.960 0.075 0.000 0.244 1 G C 0.000 174.954 174.900 0.090 0.000 0.946 1 G CA 0.000 45.145 45.100 0.075 0.000 0.502 2 R N 0.882 121.455 120.500 0.120 0.000 2.389 2 R HA 0.236 4.615 4.340 0.066 0.000 0.295 2 R C -0.996 175.431 176.300 0.211 0.000 1.075 2 R CA -0.383 55.781 56.100 0.107 0.000 1.005 2 R CB 0.734 31.044 30.300 0.017 0.000 0.987 2 R HN -0.224 8.034 8.270 0.135 0.093 0.452 3 c N 4.471 123.156 118.600 0.142 0.000 2.417 3 c HA 0.657 5.502 4.570 0.230 -0.137 0.324 3 c C 0.791 174.960 174.090 0.131 0.000 1.240 3 c CA -1.745 54.677 56.329 0.155 0.000 1.632 3 c CB 1.785 44.346 42.510 0.085 0.000 2.241 3 c HN 0.484 8.767 8.230 0.088 0.000 0.499 4 T N 2.611 117.267 114.554 0.170 0.000 2.802 4 T HA -0.073 4.335 4.350 0.097 0.000 0.305 4 T C 0.278 175.019 174.700 0.068 0.000 1.053 4 T CA -0.626 61.547 62.100 0.122 0.000 1.058 4 T CB 0.923 69.881 68.868 0.150 0.000 0.988 4 T HN 0.049 8.368 8.240 0.218 0.052 0.539 5 K N -0.541 119.887 120.400 0.048 0.000 2.665 5 K HA 0.022 4.360 4.320 0.030 0.000 0.214 5 K C -1.056 175.561 176.600 0.029 0.000 1.032 5 K CA -0.401 55.905 56.287 0.031 0.000 1.198 5 K CB -1.751 30.762 32.500 0.021 0.000 0.941 5 K HN 0.375 8.653 8.250 0.046 0.000 0.491 6 S N -0.083 115.638 115.700 0.034 0.000 2.768 6 S HA 0.130 4.612 4.470 0.021 0.000 0.300 6 S C -1.232 173.380 174.600 0.020 0.000 1.122 6 S CA -0.951 57.265 58.200 0.026 0.000 0.995 6 S CB 2.207 65.424 63.200 0.029 0.000 1.195 6 S HN -0.685 7.529 8.310 0.045 0.123 0.547 7 I N -1.917 118.661 120.570 0.014 0.000 2.534 7 I HA 0.289 4.545 4.170 0.009 -0.081 0.286 7 I C -2.044 174.075 176.117 0.004 0.000 1.094 7 I CA -2.305 59.000 61.300 0.008 0.000 1.055 7 I CB 0.791 38.795 38.000 0.007 0.000 1.225 7 I HN 0.056 8.273 8.210 0.013 0.000 0.435 8 P HA 0.410 4.831 4.420 0.001 0.000 0.276 8 P C -2.195 175.106 177.300 0.002 0.000 1.230 8 P CA -1.550 61.549 63.100 -0.002 0.000 0.776 8 P CB -0.201 31.493 31.700 -0.010 0.000 0.888 9 P HA -0.049 4.446 4.420 0.037 -0.053 0.267 9 P C -0.958 176.351 177.300 0.015 0.000 1.205 9 P CA -0.540 62.575 63.100 0.026 0.000 0.765 9 P CB 0.519 32.239 31.700 0.033 0.000 0.828 10 I N 3.882 124.473 120.570 0.034 0.000 2.372 10 I HA -0.080 4.018 4.170 -0.120 0.000 0.298 10 I C -0.040 176.068 176.117 -0.014 0.000 1.137 10 I CA -1.650 59.620 61.300 -0.049 0.000 1.314 10 I CB -2.471 35.506 38.000 -0.039 0.000 1.444 10 I HN 0.683 8.936 8.210 0.072 0.000 0.541 11 c N 8.391 126.946 118.600 -0.074 0.000 2.373 11 c HA 0.255 5.068 4.570 0.178 -0.137 0.354 11 c C 0.595 174.647 174.090 -0.063 0.000 1.249 11 c CA -0.994 55.351 56.329 0.027 0.000 1.784 11 c CB -0.990 41.529 42.510 0.015 0.000 2.408 11 c HN 0.231 8.400 8.230 -0.102 0.000 0.542 12 F N 6.573 126.523 119.950 -0.000 0.000 2.379 12 F HA 0.359 4.886 4.527 -0.000 0.000 0.332 12 F C -1.129 174.671 175.800 -0.000 0.000 1.096 12 F CA -2.439 55.561 58.000 -0.000 0.000 1.105 12 F CB 0.030 39.029 39.000 -0.000 0.000 1.189 12 F HN 1.148 9.682 8.300 0.599 0.125 0.515 13 P HA -0.294 4.163 4.420 0.062 0.000 0.217 13 P C -1.306 176.047 177.300 0.089 0.000 1.148 13 P CA 2.097 65.251 63.100 0.090 0.000 0.828 13 P CB 0.031 31.771 31.700 0.066 0.000 0.783 14 D N 0.000 120.467 120.400 0.112 0.000 6.856 14 D HA 0.000 4.668 4.640 0.046 0.000 0.175 14 D CA 0.000 54.038 54.000 0.063 0.000 0.868 14 D CB 0.000 40.823 40.800 0.039 0.000 0.688 14 D HN 0.000 8.445 8.370 0.165 0.024 0.683