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 2xs1_1_B DATA FIRST_RESID 42 DATA SEQUENCE EKPYKEVTED LLHLN 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 42 E HA 0.000 nan 4.350 nan 0.000 0.291 42 E C 0.000 176.590 176.600 -0.017 0.000 1.382 42 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 42 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 43 K N 2.218 122.616 120.400 -0.004 0.000 2.379 43 K HA 0.140 4.460 4.320 -0.000 0.000 0.284 43 K C -2.080 174.505 176.600 -0.025 0.000 1.044 43 K CA -1.344 54.947 56.287 0.006 0.000 0.974 43 K CB 0.973 33.495 32.500 0.038 0.000 0.962 43 K HN -0.020 nan 8.250 nan 0.000 0.474 44 P HA -0.172 nan 4.420 nan 0.000 0.217 44 P C 0.112 177.201 177.300 -0.352 0.000 1.148 44 P CA 1.469 64.408 63.100 -0.269 0.000 0.828 44 P CB 0.112 31.553 31.700 -0.432 0.000 0.783 45 Y N -1.599 118.702 120.300 0.002 0.000 2.507 45 Y HA 0.221 4.771 4.550 -0.000 0.000 0.254 45 Y C 2.118 178.020 175.900 0.003 0.000 1.171 45 Y CA -0.260 57.842 58.100 0.003 0.000 1.238 45 Y CB -0.229 38.233 38.460 0.004 0.000 1.148 45 Y HN -0.130 nan 8.280 nan 0.000 0.525 46 K N 1.510 121.966 120.400 0.094 0.000 1.991 46 K HA -0.278 4.042 4.320 -0.000 0.000 0.212 46 K C 2.059 178.689 176.600 0.050 0.000 1.049 46 K CA 2.147 58.472 56.287 0.063 0.000 0.932 46 K CB -0.080 32.438 32.500 0.031 0.000 0.717 46 K HN 0.473 nan 8.250 nan 0.000 0.441 47 E N 0.190 120.407 120.200 0.028 0.000 2.051 47 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 47 E C 1.953 178.575 176.600 0.037 0.000 0.991 47 E CA 1.416 57.828 56.400 0.019 0.000 0.799 47 E CB -0.014 29.687 29.700 0.001 0.000 0.748 47 E HN 0.176 nan 8.360 nan 0.000 0.449 48 V N 0.943 120.892 119.914 0.057 0.000 2.343 48 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 48 V C 2.366 178.510 176.094 0.084 0.000 1.051 48 V CA 2.212 64.560 62.300 0.080 0.000 1.036 48 V CB -0.586 31.311 31.823 0.124 0.000 0.654 48 V HN 0.445 nan 8.190 nan 0.000 0.451 49 T N -0.626 113.984 114.554 0.093 0.000 2.833 49 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 49 T C 1.751 176.483 174.700 0.054 0.000 1.054 49 T CA 1.596 63.737 62.100 0.068 0.000 1.135 49 T CB -0.176 68.732 68.868 0.067 0.000 0.869 49 T HN 0.602 nan 8.240 nan 0.000 0.466 50 E N 0.804 121.033 120.200 0.048 0.000 2.072 50 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 50 E C 2.005 178.639 176.600 0.057 0.000 0.985 50 E CA 1.059 57.483 56.400 0.039 0.000 0.801 50 E CB -0.078 29.632 29.700 0.017 0.000 0.750 50 E HN 0.380 nan 8.360 nan 0.000 0.452 51 D N 0.672 121.106 120.400 0.058 0.000 2.182 51 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 51 D C 1.847 178.217 176.300 0.117 0.000 0.986 51 D CA 0.602 54.656 54.000 0.089 0.000 0.847 51 D CB -0.129 40.712 40.800 0.069 0.000 0.942 51 D HN 0.060 nan 8.370 nan 0.000 0.467 52 L N 0.411 121.682 121.223 0.080 0.000 2.005 52 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 52 L C 2.219 179.125 176.870 0.060 0.000 1.072 52 L CA 1.251 56.127 54.840 0.060 0.000 0.744 52 L CB -0.561 41.523 42.059 0.042 0.000 0.895 52 L HN 0.017 nan 8.230 nan 0.000 0.433 53 L N -1.086 120.176 121.223 0.065 0.000 1.990 53 L HA -0.344 3.996 4.340 -0.000 0.000 0.213 53 L C 2.644 179.566 176.870 0.087 0.000 1.072 53 L CA 1.835 56.712 54.840 0.061 0.000 0.755 53 L CB -1.043 41.050 42.059 0.057 0.000 0.889 53 L HN 0.466 nan 8.230 nan 0.000 0.432 54 H N 0.302 119.376 119.070 0.008 0.000 2.330 54 H HA -0.244 4.312 4.556 0.000 0.000 0.290 54 H C 1.995 177.326 175.328 0.005 0.000 1.111 54 H CA 2.321 58.373 56.048 0.006 0.000 1.226 54 H CB -0.217 29.550 29.762 0.007 0.000 1.355 54 H HN 0.227 nan 8.280 nan 0.000 0.485 55 L N -0.849 120.324 121.223 -0.082 0.000 2.084 55 L HA 0.020 4.360 4.340 -0.000 0.000 0.202 55 L C 1.623 178.446 176.870 -0.077 0.000 1.074 55 L CA 0.526 55.282 54.840 -0.141 0.000 0.757 55 L CB -0.610 41.410 42.059 -0.066 0.000 0.918 55 L HN 0.201 nan 8.230 nan 0.000 0.444 56 N N 0.000 118.682 118.700 -0.029 0.000 0.000 56 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 56 N CA 0.000 53.039 53.050 -0.018 0.000 0.000 56 N CB 0.000 38.485 38.487 -0.004 0.000 0.000 56 N HN 0.000 nan 8.380 nan 0.000 0.000