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 2c5w_1_A DATA FIRST_RESID 51 DATA SEQUENCE TSSKIYDNKN QLIADL 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 51 T HA 0.000 nan 4.350 nan 0.000 0.228 51 T C 0.000 174.701 174.700 0.002 0.000 1.109 51 T CA 0.000 62.102 62.100 0.003 0.000 1.349 51 T CB 0.000 68.870 68.868 0.003 0.000 0.612 52 S N 1.912 117.614 115.700 0.004 0.000 2.614 52 S HA 0.776 5.247 4.470 0.000 0.000 0.288 52 S C -1.159 173.445 174.600 0.007 0.000 1.137 52 S CA -0.452 57.749 58.200 0.002 0.000 0.992 52 S CB 1.206 64.407 63.200 0.001 0.000 1.026 52 S HN 0.573 nan 8.310 nan 0.000 0.486 53 S N 4.121 119.823 115.700 0.002 0.000 2.659 53 S HA 0.439 4.909 4.470 0.000 0.000 0.312 53 S C -0.896 173.701 174.600 -0.005 0.000 1.114 53 S CA -0.879 57.328 58.200 0.011 0.000 1.063 53 S CB 1.173 64.380 63.200 0.012 0.000 0.996 53 S HN 0.704 nan 8.310 nan 0.000 0.478 54 K N 2.558 122.963 120.400 0.009 0.000 2.174 54 K HA 0.567 4.887 4.320 0.000 0.000 0.275 54 K C -0.706 175.856 176.600 -0.063 0.000 1.015 54 K CA -0.288 55.959 56.287 -0.065 0.000 0.933 54 K CB 1.018 33.498 32.500 -0.034 0.000 1.025 54 K HN 0.492 nan 8.250 nan 0.000 0.463 55 I N 2.998 123.434 120.570 -0.223 0.000 2.466 55 I HA 0.297 4.467 4.170 0.000 0.000 0.289 55 I C -1.076 174.872 176.117 -0.282 0.000 1.026 55 I CA -0.984 60.247 61.300 -0.115 0.000 1.078 55 I CB 1.086 39.053 38.000 -0.054 0.000 1.249 55 I HN 0.477 nan 8.210 nan 0.000 0.429 56 Y N 3.271 123.571 120.300 -0.000 0.000 2.587 56 Y HA 0.380 4.930 4.550 -0.000 0.000 0.337 56 Y C 0.349 176.249 175.900 -0.000 0.000 1.065 56 Y CA -1.005 57.095 58.100 -0.000 0.000 1.126 56 Y CB 0.862 39.322 38.460 -0.000 0.000 1.279 56 Y HN 0.571 nan 8.280 nan 0.000 0.489 57 D N -0.453 120.043 120.400 0.160 0.000 2.430 57 D HA -0.021 4.619 4.640 0.000 0.000 0.285 57 D C 0.662 177.012 176.300 0.083 0.000 1.210 57 D CA -0.243 53.810 54.000 0.088 0.000 1.080 57 D CB -0.060 40.773 40.800 0.056 0.000 1.134 57 D HN 0.573 nan 8.370 nan 0.000 0.562 58 N N -0.677 118.053 118.700 0.051 0.000 2.463 58 N HA -0.104 4.636 4.740 0.000 0.000 0.181 58 N C 0.558 176.086 175.510 0.031 0.000 1.078 58 N CA 0.407 53.478 53.050 0.035 0.000 0.902 58 N CB -0.066 38.435 38.487 0.024 0.000 0.970 58 N HN 0.172 nan 8.380 nan 0.000 0.451 59 K N 0.925 121.349 120.400 0.041 0.000 2.410 59 K HA 0.131 4.451 4.320 0.000 0.000 0.200 59 K C -0.187 176.439 176.600 0.045 0.000 1.023 59 K CA -0.294 56.014 56.287 0.034 0.000 1.149 59 K CB -0.266 32.254 32.500 0.033 0.000 0.859 59 K HN 0.114 nan 8.250 nan 0.000 0.514 60 N N 2.491 121.227 118.700 0.060 0.000 2.727 60 N HA -0.202 4.538 4.740 0.000 0.000 0.249 60 N C -0.475 175.140 175.510 0.174 0.000 1.048 60 N CA 0.886 53.969 53.050 0.056 0.000 0.714 60 N CB -1.273 37.182 38.487 -0.054 0.000 0.959 60 N HN 0.579 nan 8.380 nan 0.000 0.544 61 Q N -0.984 118.966 119.800 0.250 0.000 2.340 61 Q HA 0.555 4.895 4.340 0.000 0.000 0.268 61 Q C -0.122 176.000 176.000 0.203 0.000 1.031 61 Q CA -1.084 54.873 55.803 0.257 0.000 0.804 61 Q CB 1.928 30.733 28.738 0.111 0.000 1.286 61 Q HN 0.153 nan 8.270 nan 0.000 0.448 62 L N 4.086 125.338 121.223 0.050 0.000 2.593 62 L HA -0.089 4.251 4.340 0.000 0.000 0.287 62 L C 0.263 177.015 176.870 -0.197 0.000 1.243 62 L CA 1.114 55.712 54.840 -0.403 0.000 0.890 62 L CB 0.280 42.118 42.059 -0.369 0.000 1.134 62 L HN 0.923 nan 8.230 nan 0.000 0.502 63 I N 1.386 121.822 120.570 -0.224 0.000 4.655 63 I HA 0.681 4.851 4.170 0.000 0.000 0.333 63 I C 0.296 176.346 176.117 -0.112 0.000 1.312 63 I CA 0.128 61.359 61.300 -0.115 0.000 1.270 63 I CB 0.197 38.161 38.000 -0.061 0.000 1.318 63 I HN 0.616 nan 8.210 nan 0.000 0.456 64 A N 0.666 123.391 122.820 -0.159 0.000 2.597 64 A HA 0.671 4.991 4.320 0.000 0.000 0.292 64 A C -2.163 175.342 177.584 -0.131 0.000 1.057 64 A CA -0.395 51.574 52.037 -0.115 0.000 0.674 64 A CB 1.677 20.632 19.000 -0.076 0.000 1.278 64 A HN 0.168 nan 8.150 nan 0.000 0.416 65 D N 0.579 120.927 120.400 -0.086 0.000 2.855 65 D HA 0.599 5.239 4.640 0.000 0.000 0.241 65 D C -1.275 175.000 176.300 -0.042 0.000 1.277 65 D CA -0.064 53.895 54.000 -0.069 0.000 0.918 65 D CB 1.637 42.398 40.800 -0.065 0.000 1.462 65 D HN 0.738 nan 8.370 nan 0.000 0.559 66 L N 0.000 121.205 121.223 -0.030 0.000 2.949 66 L HA 0.000 4.340 4.340 0.000 0.000 0.249 66 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 66 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502