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 1cdk_1_I DATA FIRST_RESID 1 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.764 174.700 0.107 0.000 1.109 1 T CA 0.000 62.155 62.100 0.091 0.000 1.349 1 T CB 0.000 68.940 68.868 0.120 0.000 0.612 2 T N 0.464 115.083 114.554 0.109 0.000 2.788 2 T HA -0.071 4.279 4.350 0.000 0.000 0.268 2 T C 1.424 176.219 174.700 0.158 0.000 1.044 2 T CA 1.881 64.045 62.100 0.107 0.000 1.139 2 T CB -0.697 68.219 68.868 0.079 0.000 0.867 2 T HN 0.661 nan 8.240 nan 0.000 0.454 3 Y N 2.384 122.737 120.300 0.089 0.000 2.165 3 Y HA -0.137 4.413 4.550 0.000 0.000 0.286 3 Y C 2.504 178.478 175.900 0.123 0.000 1.155 3 Y CA 1.082 59.260 58.100 0.130 0.000 1.164 3 Y CB -0.688 37.825 38.460 0.088 0.000 0.978 3 Y HN 0.187 nan 8.280 nan 0.000 0.513 4 A N 0.337 123.214 122.820 0.095 0.000 1.858 4 A HA -0.193 4.128 4.320 0.000 0.000 0.216 4 A C 1.954 179.496 177.584 -0.070 0.000 1.190 4 A CA 1.955 53.987 52.037 -0.008 0.000 0.617 4 A CB -0.909 18.139 19.000 0.080 0.000 0.827 4 A HN 0.573 nan 8.150 nan 0.000 0.443 5 D N -1.136 119.265 120.400 0.003 0.000 2.178 5 D HA -0.127 4.513 4.640 0.000 0.000 0.201 5 D C 1.574 177.873 176.300 -0.002 0.000 0.980 5 D CA 1.130 55.132 54.000 0.003 0.000 0.842 5 D CB -0.377 40.446 40.800 0.038 0.000 0.948 5 D HN 0.457 nan 8.370 nan 0.000 0.472 6 F N 1.673 121.541 119.950 -0.135 0.000 2.128 6 F HA -0.097 4.430 4.527 -0.000 0.000 0.295 6 F C 2.025 177.705 175.800 -0.201 0.000 1.100 6 F CA 0.643 58.555 58.000 -0.147 0.000 1.260 6 F CB -0.208 38.709 39.000 -0.140 0.000 1.009 6 F HN -0.190 nan 8.300 nan 0.000 0.476 7 I N 0.692 120.918 120.570 -0.572 0.000 2.567 7 I HA -0.204 3.966 4.170 0.000 0.000 0.257 7 I C 2.370 178.251 176.117 -0.393 0.000 1.184 7 I CA 1.390 62.327 61.300 -0.604 0.000 1.451 7 I CB -2.095 35.517 38.000 -0.646 0.000 1.089 7 I HN 0.262 nan 8.210 nan 0.000 0.441 8 A N -0.629 122.020 122.820 -0.284 0.000 2.238 8 A HA 0.130 4.450 4.320 0.000 0.000 0.210 8 A C 1.608 179.090 177.584 -0.170 0.000 1.179 8 A CA 0.014 51.943 52.037 -0.181 0.000 0.827 8 A CB -0.082 18.850 19.000 -0.113 0.000 0.856 8 A HN 0.287 nan 8.150 nan 0.000 0.488 9 S N -0.992 114.570 115.700 -0.229 0.000 2.626 9 S HA 0.365 4.835 4.470 0.000 0.000 0.257 9 S C 1.606 176.111 174.600 -0.158 0.000 1.288 9 S CA 0.149 58.253 58.200 -0.160 0.000 0.980 9 S CB 0.921 64.038 63.200 -0.138 0.000 0.975 9 S HN 0.490 nan 8.310 nan 0.000 0.577 10 G N -0.152 108.594 108.800 -0.089 0.000 2.623 10 G HA2 0.010 3.970 3.960 0.000 0.000 0.214 10 G HA3 0.010 3.970 3.960 0.000 0.000 0.214 10 G C 0.439 175.302 174.900 -0.061 0.000 1.138 10 G CA -0.054 45.005 45.100 -0.069 0.000 0.794 10 G HN 0.547 nan 8.290 nan 0.000 0.535 11 R N 0.911 121.381 120.500 -0.050 0.000 3.472 11 R HA 0.203 4.543 4.340 0.000 0.000 0.322 11 R C 1.000 177.300 176.300 0.000 0.000 1.330 11 R CA 0.324 56.430 56.100 0.009 0.000 1.387 11 R CB 0.242 30.589 30.300 0.079 0.000 1.446 11 R HN 0.255 nan 8.270 nan 0.000 0.628 12 T N -3.809 110.648 114.554 -0.160 0.000 3.040 12 T HA 0.141 4.491 4.350 0.000 0.000 0.250 12 T C 1.062 175.732 174.700 -0.050 0.000 1.058 12 T CA -0.122 61.839 62.100 -0.232 0.000 0.988 12 T CB 0.738 69.316 68.868 -0.484 0.000 0.993 12 T HN 0.266 nan 8.240 nan 0.000 0.519 13 G N 0.955 109.738 108.800 -0.028 0.000 2.522 13 G HA2 0.536 4.496 3.960 0.000 0.000 0.304 13 G HA3 0.536 4.496 3.960 0.000 0.000 0.304 13 G C -0.546 174.371 174.900 0.028 0.000 1.210 13 G CA -1.292 43.807 45.100 -0.001 0.000 0.960 13 G HN 0.373 nan 8.290 nan 0.000 0.497 14 R N -0.044 120.472 120.500 0.027 0.000 2.504 14 R HA 0.036 4.376 4.340 0.000 0.000 0.291 14 R C -0.036 176.285 176.300 0.036 0.000 0.974 14 R CA 0.534 56.654 56.100 0.034 0.000 1.077 14 R CB 0.367 30.683 30.300 0.026 0.000 0.926 14 R HN 0.343 nan 8.270 nan 0.000 0.407 15 R N 2.682 123.208 120.500 0.043 0.000 2.198 15 R HA 0.139 4.479 4.340 0.000 0.000 0.339 15 R C -0.189 176.137 176.300 0.043 0.000 1.020 15 R CA -0.306 55.821 56.100 0.045 0.000 0.864 15 R CB 0.876 31.206 30.300 0.050 0.000 1.105 15 R HN 0.609 nan 8.270 nan 0.000 0.463 16 N N 0.887 119.616 118.700 0.049 0.000 2.513 16 N HA 0.235 4.975 4.740 0.000 0.000 0.274 16 N C -0.252 175.303 175.510 0.074 0.000 1.189 16 N CA -0.475 52.611 53.050 0.060 0.000 0.975 16 N CB 1.149 39.682 38.487 0.077 0.000 1.157 16 N HN 0.518 nan 8.380 nan 0.000 0.465 17 A N 1.696 124.564 122.820 0.081 0.000 2.466 17 A HA 0.161 4.481 4.320 0.000 0.000 0.238 17 A C 0.590 178.252 177.584 0.129 0.000 1.074 17 A CA -0.371 51.716 52.037 0.084 0.000 0.774 17 A CB -0.134 18.908 19.000 0.070 0.000 1.015 17 A HN 0.731 nan 8.150 nan 0.000 0.498 18 I N 0.824 121.436 120.570 0.071 0.000 2.588 18 I HA 0.302 4.472 4.170 0.000 0.000 0.283 18 I C 0.625 176.796 176.117 0.089 0.000 1.119 18 I CA 0.067 61.382 61.300 0.026 0.000 1.419 18 I CB 0.453 38.441 38.000 -0.019 0.000 1.394 18 I HN 0.895 nan 8.210 nan 0.000 0.562 19 H N 2.283 121.355 119.070 0.003 0.000 3.787 19 H HA 0.416 4.972 4.556 -0.000 0.000 0.262 19 H C -0.698 174.631 175.328 0.002 0.000 1.181 19 H CA -0.489 55.561 56.048 0.003 0.000 1.159 19 H CB 0.490 30.254 29.762 0.003 0.000 1.563 19 H HN 0.581 nan 8.280 nan 0.000 0.699 20 D N 0.000 120.261 120.400 -0.231 0.000 0.000 20 D HA 0.000 4.640 4.640 0.000 0.000 0.000 20 D CA 0.000 53.914 54.000 -0.143 0.000 0.000 20 D CB 0.000 40.666 40.800 -0.224 0.000 0.000 20 D HN 0.000 nan 8.370 nan 0.000 0.000