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 1ho2_1_A DATA FIRST_RESID 1 DATA SEQUENCE HSKGLQILGR TLKASMRELG 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 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1 H C 0.000 175.328 175.328 -0.000 0.000 0.993 1 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 1 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 2 S N 2.766 118.559 115.700 0.154 0.000 2.595 2 S HA -0.133 4.377 4.470 0.066 0.000 0.235 2 S C 1.154 175.782 174.600 0.046 0.000 0.974 2 S CA 0.976 59.221 58.200 0.075 0.000 0.942 2 S CB 0.093 63.327 63.200 0.055 0.000 0.766 2 S HN 0.285 8.715 8.310 0.200 0.000 0.536 3 K N 2.505 122.930 120.400 0.042 0.000 2.218 3 K HA -0.320 4.012 4.320 0.020 0.000 0.205 3 K C 1.918 178.527 176.600 0.014 0.000 1.046 3 K CA 2.440 58.740 56.287 0.022 0.000 0.933 3 K CB -0.452 32.056 32.500 0.013 0.000 0.728 3 K HN 0.106 8.291 8.250 0.056 0.099 0.454 4 G N -3.790 105.019 108.800 0.016 0.000 2.985 4 G HA2 -0.052 3.911 3.960 0.005 0.000 0.209 4 G HA3 -0.052 3.913 3.960 0.008 0.000 0.209 4 G C -0.003 174.905 174.900 0.013 0.000 1.165 4 G CA 0.835 45.941 45.100 0.010 0.000 0.776 4 G HN -0.392 7.850 8.290 0.024 0.064 0.541 5 L N -3.613 117.620 121.223 0.017 0.000 2.624 5 L HA 0.476 4.822 4.340 0.011 0.000 0.222 5 L C 1.378 178.255 176.870 0.012 0.000 1.046 5 L CA 0.852 55.701 54.840 0.014 0.000 0.872 5 L CB 0.166 42.235 42.059 0.016 0.000 1.190 5 L HN -0.411 7.646 8.230 0.021 0.185 0.487 6 Q N 1.056 120.864 119.800 0.014 0.000 1.967 6 Q HA -0.425 3.922 4.340 0.010 0.000 0.210 6 Q C 2.731 178.736 176.000 0.008 0.000 1.005 6 Q CA 3.623 59.433 55.803 0.011 0.000 0.862 6 Q CB -0.129 28.617 28.738 0.014 0.000 0.939 6 Q HN 0.314 8.594 8.270 0.018 0.000 0.417 7 I N -1.766 118.809 120.570 0.008 0.000 2.394 7 I HA -0.379 3.794 4.170 0.005 0.000 0.251 7 I C 2.166 178.285 176.117 0.004 0.000 1.136 7 I CA 3.764 65.068 61.300 0.005 0.000 1.425 7 I CB -0.319 37.683 38.000 0.004 0.000 1.079 7 I HN -0.339 7.877 8.210 0.009 0.000 0.425 8 L N -0.514 120.712 121.223 0.005 0.000 2.005 8 L HA -0.302 4.039 4.340 0.003 0.000 0.207 8 L C 2.214 179.086 176.870 0.004 0.000 1.072 8 L CA 4.099 58.941 54.840 0.004 0.000 0.744 8 L CB -1.184 40.877 42.059 0.004 0.000 0.895 8 L HN -0.218 8.002 8.230 0.006 0.014 0.433 9 G N -1.651 107.152 108.800 0.005 0.000 2.446 9 G HA2 -0.374 3.589 3.960 0.004 0.000 0.217 9 G HA3 -0.374 3.589 3.960 0.005 0.000 0.217 9 G C 1.374 176.276 174.900 0.004 0.000 1.168 9 G CA 2.145 47.248 45.100 0.004 0.000 0.771 9 G HN 0.349 8.643 8.290 0.006 0.000 0.551 10 R N 1.243 121.745 120.500 0.004 0.000 2.073 10 R HA -0.314 4.028 4.340 0.003 0.000 0.234 10 R C 2.790 179.092 176.300 0.003 0.000 1.134 10 R CA 3.958 60.061 56.100 0.004 0.000 0.952 10 R CB -0.097 30.206 30.300 0.004 0.000 0.850 10 R HN 0.458 8.621 8.270 0.005 0.111 0.433 11 T N 3.122 117.678 114.554 0.003 0.000 2.708 11 T HA -0.337 4.014 4.350 0.002 0.000 0.266 11 T C 2.121 176.822 174.700 0.002 0.000 1.037 11 T CA 4.748 66.849 62.100 0.002 0.000 1.146 11 T CB -0.285 68.584 68.868 0.002 0.000 0.865 11 T HN 0.157 8.281 8.240 0.003 0.117 0.435 12 L N 0.449 121.674 121.223 0.002 0.000 2.042 12 L HA -0.430 3.911 4.340 0.002 0.000 0.210 12 L C 1.804 178.675 176.870 0.002 0.000 1.076 12 L CA 3.211 58.052 54.840 0.002 0.000 0.749 12 L CB -0.362 41.698 42.059 0.002 0.000 0.893 12 L HN 0.662 8.774 8.230 0.003 0.119 0.432 13 K N -1.148 119.253 120.400 0.002 0.000 2.031 13 K HA -0.326 3.995 4.320 0.002 0.000 0.205 13 K C 2.220 178.821 176.600 0.002 0.000 1.049 13 K CA 3.047 59.335 56.287 0.002 0.000 0.939 13 K CB 0.080 32.581 32.500 0.002 0.000 0.717 13 K HN -0.119 8.105 8.250 0.002 0.028 0.438 14 A N -1.192 121.629 122.820 0.002 0.000 1.892 14 A HA -0.372 3.949 4.320 0.001 0.000 0.218 14 A C 1.563 179.147 177.584 0.001 0.000 1.188 14 A CA 3.172 55.210 52.037 0.002 0.000 0.631 14 A CB -0.812 18.189 19.000 0.002 0.000 0.822 14 A HN 0.322 8.366 8.150 0.002 0.108 0.447 15 S N -4.111 111.590 115.700 0.001 0.000 2.442 15 S HA -0.278 4.193 4.470 0.001 0.000 0.236 15 S C 0.716 175.317 174.600 0.001 0.000 1.007 15 S CA 2.451 60.651 58.200 0.001 0.000 0.965 15 S CB 0.049 63.249 63.200 0.001 0.000 0.773 15 S HN 0.087 8.208 8.310 0.001 0.190 0.504 16 M N -4.408 115.192 119.600 0.001 0.000 2.414 16 M HA 0.048 4.529 4.480 0.001 0.000 0.251 16 M C 0.934 177.235 176.300 0.001 0.000 1.116 16 M CA -0.298 55.003 55.300 0.001 0.000 1.056 16 M CB 0.526 33.126 32.600 0.001 0.000 1.388 16 M HN -0.649 7.487 8.290 0.001 0.155 0.487 17 R N -3.191 117.310 120.500 0.001 0.000 2.335 17 R HA 0.124 4.465 4.340 0.001 0.000 0.210 17 R C 0.871 177.171 176.300 0.001 0.000 0.892 17 R CA 0.451 56.551 56.100 0.001 0.000 1.048 17 R CB 0.783 31.084 30.300 0.001 0.000 1.067 17 R HN -0.556 7.599 8.270 0.001 0.116 0.524 18 E N -0.418 119.782 120.200 0.001 0.000 2.474 18 E HA -0.069 4.281 4.350 0.001 0.000 0.195 18 E C 0.411 177.011 176.600 0.001 0.000 1.039 18 E CA 0.113 56.513 56.400 0.001 0.000 0.881 18 E CB 0.012 29.712 29.700 0.001 0.000 0.970 18 E HN 0.015 8.376 8.360 0.001 0.000 0.486 19 L N -1.552 119.672 121.223 0.001 0.000 1.994 19 L HA -0.193 4.148 4.340 0.001 0.000 0.208 19 L C 0.168 177.038 176.870 0.001 0.000 1.071 19 L CA 1.714 56.555 54.840 0.001 0.000 0.745 19 L CB 0.610 42.670 42.059 0.001 0.000 0.892 19 L HN -0.081 8.065 8.230 0.001 0.084 0.431 20 G N 0.000 108.800 108.800 0.001 0.000 0.000 20 G HA2 0.000 nan 3.960 nan 0.000 0.000 20 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 20 G CA 0.000 45.100 45.100 0.001 0.000 0.000 20 G HN 0.000 8.290 8.290 0.001 0.000 0.000