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 2zp6_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCASV cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.928 174.900 0.046 0.000 0.946 1 G CA 0.000 45.166 45.100 0.110 0.000 0.502 2 I N 1.110 121.629 120.570 -0.084 0.000 2.113 2 I HA -0.235 3.935 4.170 0.000 0.000 0.242 2 I C 2.678 178.721 176.117 -0.123 0.000 1.057 2 I CA 2.605 63.748 61.300 -0.263 0.000 1.314 2 I CB -0.167 37.451 38.000 -0.637 0.000 1.022 2 I HN 0.204 nan 8.210 nan 0.000 0.408 3 V N 0.559 120.415 119.914 -0.097 0.000 2.407 3 V HA -0.260 3.860 4.120 0.000 0.000 0.248 3 V C 2.378 178.455 176.094 -0.027 0.000 1.055 3 V CA 2.055 64.320 62.300 -0.058 0.000 1.049 3 V CB -1.019 30.776 31.823 -0.048 0.000 0.662 3 V HN 0.439 nan 8.190 nan 0.000 0.455 4 E N 0.421 120.614 120.200 -0.012 0.000 2.031 4 E HA -0.229 4.121 4.350 0.000 0.000 0.193 4 E C 2.336 178.943 176.600 0.011 0.000 0.994 4 E CA 1.550 57.953 56.400 0.004 0.000 0.800 4 E CB -0.357 29.352 29.700 0.016 0.000 0.752 4 E HN 0.665 nan 8.360 nan 0.000 0.447 5 Q N -1.035 118.779 119.800 0.022 0.000 2.123 5 Q HA -0.057 4.283 4.340 0.000 0.000 0.199 5 Q C 2.002 178.014 176.000 0.021 0.000 0.966 5 Q CA 1.362 57.186 55.803 0.034 0.000 0.845 5 Q CB 0.057 28.836 28.738 0.069 0.000 0.907 5 Q HN 0.318 nan 8.270 nan 0.000 0.439 6 c N -1.848 116.753 118.600 0.002 0.000 2.558 6 c HA 0.119 4.689 4.570 0.000 0.000 0.288 6 c C 2.607 176.689 174.090 -0.012 0.000 1.338 6 c CA -0.533 55.792 56.329 -0.007 0.000 1.760 6 c CB -0.386 42.108 42.510 -0.028 0.000 2.159 6 c HN 0.675 nan 8.230 nan 0.000 0.518 7 C N 0.656 119.945 119.300 -0.017 0.000 2.664 7 C HA 0.369 4.829 4.460 0.000 0.000 0.285 7 C C 3.101 178.087 174.990 -0.008 0.000 1.386 7 C CA 1.158 60.166 59.018 -0.015 0.000 1.753 7 C CB -1.288 26.439 27.740 -0.022 0.000 2.115 7 C HN 0.545 nan 8.230 nan 0.000 0.577 8 A N 1.061 123.877 122.820 -0.006 0.000 1.884 8 A HA -0.067 4.253 4.320 0.000 0.000 0.219 8 A C 1.684 179.269 177.584 0.002 0.000 1.197 8 A CA 2.706 54.742 52.037 -0.001 0.000 0.637 8 A CB -1.138 17.863 19.000 0.000 0.000 0.827 8 A HN 0.863 nan 8.150 nan 0.000 0.450 9 S N -1.998 113.706 115.700 0.005 0.000 2.618 9 S HA 0.609 5.079 4.470 0.000 0.000 0.284 9 S C 0.053 174.658 174.600 0.010 0.000 1.102 9 S CA -0.097 58.108 58.200 0.009 0.000 0.984 9 S CB 0.488 63.696 63.200 0.013 0.000 1.280 9 S HN 1.289 nan 8.310 nan 0.000 0.525 10 V N -1.081 118.842 119.914 0.015 0.000 2.667 10 V HA 0.864 4.984 4.120 0.000 0.000 0.308 10 V C -0.028 176.082 176.094 0.026 0.000 1.048 10 V CA -1.028 61.282 62.300 0.017 0.000 0.928 10 V CB 0.069 31.901 31.823 0.016 0.000 1.004 10 V HN 1.412 nan 8.190 nan 0.000 0.444 11 c N 1.878 120.495 118.600 0.029 0.000 2.889 11 c HA 0.953 5.523 4.570 0.000 0.000 0.307 11 c C 0.553 174.669 174.090 0.044 0.000 1.251 11 c CA 0.068 56.424 56.329 0.045 0.000 1.593 11 c CB 0.878 43.421 42.510 0.054 0.000 2.104 11 c HN 1.375 nan 8.230 nan 0.000 0.476 12 S N 0.948 116.686 115.700 0.065 0.000 2.671 12 S HA 0.559 5.029 4.470 0.000 0.000 0.272 12 S C 0.378 174.998 174.600 0.033 0.000 1.174 12 S CA -0.509 57.729 58.200 0.063 0.000 1.004 12 S CB 0.316 63.593 63.200 0.129 0.000 1.077 12 S HN 0.721 nan 8.310 nan 0.000 0.553 13 L N -0.302 120.895 121.223 -0.045 0.000 2.492 13 L HA 0.258 4.598 4.340 0.000 0.000 0.223 13 L C 1.747 178.525 176.870 -0.153 0.000 1.132 13 L CA 1.044 55.808 54.840 -0.126 0.000 0.850 13 L CB -1.104 40.830 42.059 -0.208 0.000 0.966 13 L HN 0.707 nan 8.230 nan 0.000 0.454 14 Y N -0.419 119.897 120.300 0.026 0.000 2.220 14 Y HA -0.164 4.386 4.550 0.000 0.000 0.291 14 Y C 2.544 178.460 175.900 0.026 0.000 1.129 14 Y CA 1.032 59.144 58.100 0.020 0.000 1.161 14 Y CB -0.428 38.039 38.460 0.011 0.000 0.997 14 Y HN 0.231 nan 8.280 nan 0.000 0.522 15 Q N -0.106 119.805 119.800 0.186 0.000 2.124 15 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 15 Q C 2.229 178.337 176.000 0.179 0.000 0.977 15 Q CA 1.408 57.297 55.803 0.143 0.000 0.850 15 Q CB -0.371 28.449 28.738 0.137 0.000 0.901 15 Q HN 0.501 nan 8.270 nan 0.000 0.429 16 L N 0.614 121.945 121.223 0.180 0.000 2.079 16 L HA -0.213 4.127 4.340 0.000 0.000 0.210 16 L C 2.278 179.297 176.870 0.249 0.000 1.081 16 L CA 1.173 56.166 54.840 0.254 0.000 0.752 16 L CB -0.397 41.732 42.059 0.116 0.000 0.896 16 L HN 0.330 nan 8.230 nan 0.000 0.433 17 E N 0.487 120.755 120.200 0.114 0.000 2.267 17 E HA -0.227 4.123 4.350 0.000 0.000 0.197 17 E C 1.598 178.197 176.600 -0.001 0.000 0.998 17 E CA 0.911 57.349 56.400 0.064 0.000 0.830 17 E CB -0.042 29.696 29.700 0.065 0.000 0.751 17 E HN 0.567 nan 8.360 nan 0.000 0.491 18 N N -0.842 117.796 118.700 -0.102 0.000 2.513 18 N HA -0.172 4.568 4.740 0.000 0.000 0.187 18 N C 0.343 175.527 175.510 -0.542 0.000 1.056 18 N CA 0.620 53.465 53.050 -0.342 0.000 0.907 18 N CB 0.059 38.254 38.487 -0.487 0.000 0.954 18 N HN 0.263 nan 8.380 nan 0.000 0.445 19 Y N -0.581 119.727 120.300 0.014 0.000 2.507 19 Y HA 0.291 4.841 4.550 0.000 0.000 0.254 19 Y C 0.516 176.420 175.900 0.007 0.000 1.171 19 Y CA -0.978 57.127 58.100 0.009 0.000 1.238 19 Y CB -0.113 38.351 38.460 0.006 0.000 1.148 19 Y HN -0.018 nan 8.280 nan 0.000 0.525 20 C N 1.946 121.294 119.300 0.080 0.000 2.601 20 C HA 0.148 4.608 4.460 0.000 0.000 0.409 20 C C 1.017 176.027 174.990 0.034 0.000 1.293 20 C CA -0.941 58.111 59.018 0.057 0.000 2.101 20 C CB -0.364 27.398 27.740 0.037 0.000 2.639 20 C HN 0.393 nan 8.230 nan 0.000 0.592 21 N N 0.000 118.721 118.700 0.034 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.064 53.050 0.024 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667