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 2znk_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.024 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.039 109.847 108.800 0.014 0.000 2.184 2 G HA2 -0.187 3.776 3.960 0.004 0.000 0.264 2 G HA3 -0.187 3.776 3.960 0.004 0.000 0.264 2 G C -0.340 174.573 174.900 0.022 0.000 0.975 2 G CA 0.655 45.764 45.100 0.014 0.000 0.642 2 G HN 1.386 nan 8.290 nan 0.000 0.536 3 L N 0.972 122.212 121.223 0.029 0.000 2.294 3 L HA 0.520 4.863 4.340 0.004 0.000 0.283 3 L C 0.778 177.681 176.870 0.055 0.000 1.015 3 L CA -0.906 53.958 54.840 0.040 0.000 0.831 3 L CB 1.234 43.312 42.059 0.031 0.000 1.217 3 L HN 0.076 nan 8.230 nan 0.000 0.420 4 R N 3.657 124.209 120.500 0.087 0.000 2.340 4 R HA 0.205 4.548 4.340 0.004 0.000 0.300 4 R C -1.608 174.753 176.300 0.101 0.000 1.069 4 R CA -1.605 54.567 56.100 0.120 0.000 0.984 4 R CB 0.746 31.176 30.300 0.216 0.000 1.003 4 R HN 0.292 nan 8.270 nan 0.000 0.459 5 P HA -0.181 nan 4.420 nan 0.000 0.216 5 P C 0.648 177.928 177.300 -0.034 0.000 1.150 5 P CA 1.057 64.165 63.100 0.014 0.000 0.843 5 P CB 0.264 31.968 31.700 0.006 0.000 0.787 6 L N -3.729 117.454 121.223 -0.066 0.000 2.592 6 L HA 0.224 4.566 4.340 0.004 0.000 0.227 6 L C 1.075 177.535 176.870 -0.683 0.000 1.127 6 L CA 0.898 55.536 54.840 -0.336 0.000 0.884 6 L CB -0.852 40.977 42.059 -0.382 0.000 1.065 6 L HN -0.099 nan 8.230 nan 0.000 0.457 7 F N -1.425 118.525 119.950 -0.000 0.000 1.948 7 F HA 0.143 4.670 4.527 -0.000 0.000 0.221 7 F C 2.037 177.837 175.800 -0.000 0.000 1.234 7 F CA -0.269 57.731 58.000 -0.000 0.000 1.301 7 F CB -0.231 38.769 39.000 -0.000 0.000 1.848 7 F HN -0.254 nan 8.300 nan 0.000 0.260 8 E N 1.055 121.381 120.200 0.211 0.000 2.130 8 E HA -0.223 4.129 4.350 0.004 0.000 0.196 8 E C 1.779 178.416 176.600 0.060 0.000 0.998 8 E CA 1.501 57.965 56.400 0.107 0.000 0.806 8 E CB -0.243 29.504 29.700 0.079 0.000 0.738 8 E HN 0.226 nan 8.360 nan 0.000 0.459 9 K N 0.607 121.036 120.400 0.048 0.000 2.283 9 K HA -0.092 4.231 4.320 0.004 0.000 0.202 9 K C 1.119 177.720 176.600 0.002 0.000 1.048 9 K CA 1.019 57.318 56.287 0.019 0.000 0.948 9 K CB 0.142 32.649 32.500 0.012 0.000 0.742 9 K HN -0.040 nan 8.250 nan 0.000 0.458 10 K N -0.139 120.256 120.400 -0.009 0.000 2.358 10 K HA 0.080 4.402 4.320 0.004 0.000 0.200 10 K C 0.051 176.647 176.600 -0.008 0.000 1.030 10 K CA 0.086 56.357 56.287 -0.026 0.000 1.097 10 K CB 0.727 33.182 32.500 -0.074 0.000 0.862 10 K HN 0.003 nan 8.250 nan 0.000 0.534 11 S N 1.132 116.843 115.700 0.018 0.000 3.682 11 S HA -0.147 4.326 4.470 0.004 0.000 0.354 11 S C -0.291 174.333 174.600 0.041 0.000 1.034 11 S CA 0.262 58.481 58.200 0.032 0.000 1.084 11 S CB -1.155 62.056 63.200 0.019 0.000 0.903 11 S HN 0.253 nan 8.310 nan 0.000 0.470 12 L N 1.259 122.520 121.223 0.063 0.000 2.329 12 L HA 0.568 4.911 4.340 0.004 0.000 0.279 12 L C 0.745 177.767 176.870 0.253 0.000 1.014 12 L CA -0.742 54.157 54.840 0.098 0.000 0.814 12 L CB 1.530 43.580 42.059 -0.015 0.000 1.257 12 L HN 0.331 nan 8.230 nan 0.000 0.424 13 E N 2.533 122.864 120.200 0.218 0.000 2.700 13 E HA 0.606 4.958 4.350 0.004 0.000 0.253 13 E C -0.693 176.040 176.600 0.222 0.000 1.175 13 E CA -0.688 55.822 56.400 0.183 0.000 1.010 13 E CB 2.135 31.883 29.700 0.080 0.000 1.284 13 E HN 0.492 nan 8.360 nan 0.000 0.557 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494