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 2zc6_1_C 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 0.000 174.699 174.700 -0.001 0.000 1.109 51 T CA 0.000 62.100 62.100 0.000 0.000 1.349 51 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 52 S N 2.305 118.005 115.700 0.000 0.000 2.399 52 S HA 0.662 5.132 4.470 0.000 0.000 0.301 52 S C -0.533 174.067 174.600 0.001 0.000 1.093 52 S CA -0.148 58.051 58.200 -0.002 0.000 1.077 52 S CB 0.235 63.435 63.200 -0.001 0.000 0.980 52 S HN 0.416 nan 8.310 nan 0.000 0.494 53 S N 4.567 120.263 115.700 -0.006 0.000 2.500 53 S HA 0.485 4.955 4.470 0.000 0.000 0.301 53 S C -0.846 173.738 174.600 -0.026 0.000 1.092 53 S CA -0.916 57.282 58.200 -0.002 0.000 1.030 53 S CB 1.376 64.576 63.200 0.001 0.000 1.031 53 S HN 0.664 nan 8.310 nan 0.000 0.483 54 K N 1.985 122.372 120.400 -0.021 0.000 2.182 54 K HA 0.609 4.929 4.320 0.000 0.000 0.262 54 K C -1.213 175.291 176.600 -0.161 0.000 0.957 54 K CA -0.565 55.649 56.287 -0.122 0.000 0.842 54 K CB 1.464 33.904 32.500 -0.101 0.000 1.099 54 K HN 0.372 nan 8.250 nan 0.000 0.438 55 I N 2.802 123.181 120.570 -0.318 0.000 2.465 55 I HA 0.314 4.484 4.170 0.000 0.000 0.291 55 I C -1.095 174.800 176.117 -0.370 0.000 1.014 55 I CA -0.553 60.628 61.300 -0.199 0.000 1.093 55 I CB 1.068 39.015 38.000 -0.088 0.000 1.267 55 I HN 0.449 nan 8.210 nan 0.000 0.431 56 Y N 3.013 123.313 120.300 -0.000 0.000 2.524 56 Y HA 0.486 5.036 4.550 -0.000 0.000 0.344 56 Y C 0.065 175.965 175.900 -0.000 0.000 1.012 56 Y CA -1.164 56.936 58.100 -0.000 0.000 1.068 56 Y CB 1.092 39.552 38.460 -0.000 0.000 1.249 56 Y HN 0.625 nan 8.280 nan 0.000 0.468 57 D N -0.638 119.856 120.400 0.156 0.000 2.440 57 D HA 0.029 4.669 4.640 0.000 0.000 0.269 57 D C 0.689 177.040 176.300 0.084 0.000 1.249 57 D CA -0.461 53.592 54.000 0.089 0.000 1.055 57 D CB 0.303 41.137 40.800 0.056 0.000 1.104 57 D HN 0.541 nan 8.370 nan 0.000 0.561 58 N N -0.593 118.137 118.700 0.050 0.000 2.512 58 N HA -0.151 4.589 4.740 0.000 0.000 0.183 58 N C 0.627 176.153 175.510 0.027 0.000 1.073 58 N CA 0.814 53.885 53.050 0.034 0.000 0.911 58 N CB -0.221 38.280 38.487 0.023 0.000 0.964 58 N HN 0.278 nan 8.380 nan 0.000 0.447 59 K N 0.342 120.763 120.400 0.035 0.000 2.417 59 K HA 0.144 4.464 4.320 0.000 0.000 0.196 59 K C -0.163 176.458 176.600 0.035 0.000 1.023 59 K CA -0.145 56.158 56.287 0.028 0.000 1.122 59 K CB -0.186 32.330 32.500 0.028 0.000 0.850 59 K HN 0.295 nan 8.250 nan 0.000 0.521 60 N N 1.830 120.564 118.700 0.055 0.000 2.782 60 N HA -0.141 4.599 4.740 0.000 0.000 0.251 60 N C -0.714 174.905 175.510 0.182 0.000 1.101 60 N CA 0.521 53.603 53.050 0.054 0.000 0.764 60 N CB -0.430 38.016 38.487 -0.069 0.000 1.122 60 N HN 0.323 nan 8.380 nan 0.000 0.561 61 Q N 0.985 120.900 119.800 0.192 0.000 2.327 61 Q HA 0.223 4.563 4.340 0.000 0.000 0.254 61 Q C 0.373 176.514 176.000 0.235 0.000 0.952 61 Q CA -0.383 55.535 55.803 0.192 0.000 0.884 61 Q CB 1.301 30.092 28.738 0.088 0.000 1.224 61 Q HN 0.277 nan 8.270 nan 0.000 0.422 62 L N 2.731 124.029 121.223 0.126 0.000 2.477 62 L HA 0.019 4.359 4.340 0.000 0.000 0.272 62 L C 0.464 177.238 176.870 -0.158 0.000 1.157 62 L CA 0.790 55.491 54.840 -0.231 0.000 0.889 62 L CB 0.076 42.027 42.059 -0.179 0.000 1.158 62 L HN 0.744 nan 8.230 nan 0.000 0.473 63 I N 4.069 124.511 120.570 -0.214 0.000 3.939 63 I HA 0.504 4.674 4.170 0.000 0.000 0.313 63 I C 0.246 176.295 176.117 -0.113 0.000 1.274 63 I CA 0.646 61.879 61.300 -0.112 0.000 1.301 63 I CB 0.336 38.297 38.000 -0.065 0.000 1.105 63 I HN 0.778 nan 8.210 nan 0.000 0.427 64 A N -0.242 122.480 122.820 -0.164 0.000 2.582 64 A HA 0.424 4.744 4.320 0.000 0.000 0.297 64 A C -1.694 175.806 177.584 -0.140 0.000 1.059 64 A CA -0.581 51.383 52.037 -0.120 0.000 0.705 64 A CB 0.715 19.664 19.000 -0.084 0.000 1.279 64 A HN -0.050 nan 8.150 nan 0.000 0.404 65 D N 2.901 123.243 120.400 -0.096 0.000 2.479 65 D HA 0.502 5.142 4.640 0.000 0.000 0.247 65 D C -0.120 176.149 176.300 -0.051 0.000 1.119 65 D CA 0.066 54.019 54.000 -0.078 0.000 0.922 65 D CB 0.159 40.921 40.800 -0.063 0.000 1.014 65 D HN 0.505 nan 8.370 nan 0.000 0.510 66 L N 0.000 121.195 121.223 -0.047 0.000 2.949 66 L HA 0.000 4.340 4.340 0.000 0.000 0.249 66 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 66 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502