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 1hlt_1_J 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 0.000 174.993 174.990 0.005 0.000 1.270 1 C CA 0.000 59.022 59.018 0.006 0.000 1.963 1 C CB 0.000 27.742 27.740 0.004 0.000 2.134 2 G N 2.174 110.977 108.800 0.004 0.000 2.168 2 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.263 2 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.263 2 G C -0.172 174.732 174.900 0.006 0.000 0.977 2 G CA 0.611 45.711 45.100 0.000 0.000 0.659 2 G HN 1.400 nan 8.290 nan 0.000 0.533 3 L N 1.124 122.357 121.223 0.016 0.000 2.353 3 L HA 0.380 4.719 4.340 -0.002 0.000 0.269 3 L C 1.009 177.906 176.870 0.045 0.000 1.085 3 L CA -0.892 53.965 54.840 0.027 0.000 0.938 3 L CB 0.624 42.697 42.059 0.024 0.000 1.312 3 L HN 0.116 nan 8.230 nan 0.000 0.429 4 R N 3.316 123.851 120.500 0.059 0.000 2.502 4 R HA -0.017 4.322 4.340 -0.002 0.000 0.292 4 R C -1.336 175.047 176.300 0.139 0.000 0.998 4 R CA -0.872 55.293 56.100 0.108 0.000 1.056 4 R CB 0.406 30.787 30.300 0.136 0.000 0.939 4 R HN 0.302 nan 8.270 nan 0.000 0.411 5 P HA -0.120 nan 4.420 nan 0.000 0.215 5 P C 0.564 177.899 177.300 0.059 0.000 1.157 5 P CA 1.274 64.416 63.100 0.070 0.000 0.856 5 P CB 0.091 31.817 31.700 0.042 0.000 0.786 6 L N -3.255 118.007 121.223 0.065 0.000 2.675 6 L HA 0.044 4.383 4.340 -0.002 0.000 0.238 6 L C 1.364 178.072 176.870 -0.270 0.000 1.155 6 L CA 0.742 55.494 54.840 -0.147 0.000 0.881 6 L CB -0.774 41.133 42.059 -0.253 0.000 1.008 6 L HN -0.099 nan 8.230 nan 0.000 0.443 7 F N -1.195 118.755 119.950 -0.000 0.000 1.948 7 F HA 0.157 4.684 4.527 -0.000 0.000 0.221 7 F C 2.100 177.900 175.800 -0.000 0.000 1.234 7 F CA -0.401 57.599 58.000 -0.000 0.000 1.301 7 F CB -0.416 38.584 39.000 -0.000 0.000 1.848 7 F HN -0.328 nan 8.300 nan 0.000 0.260 8 E N 1.213 121.555 120.200 0.237 0.000 2.136 8 E HA -0.238 4.111 4.350 -0.002 0.000 0.202 8 E C 1.723 178.371 176.600 0.081 0.000 1.019 8 E CA 2.060 58.530 56.400 0.117 0.000 0.819 8 E CB -0.341 29.403 29.700 0.074 0.000 0.739 8 E HN 0.363 nan 8.360 nan 0.000 0.458 9 K N 0.007 120.453 120.400 0.076 0.000 2.076 9 K HA 0.036 4.355 4.320 -0.002 0.000 0.204 9 K C 1.702 178.319 176.600 0.027 0.000 1.051 9 K CA 0.842 57.154 56.287 0.042 0.000 0.949 9 K CB 0.015 32.536 32.500 0.034 0.000 0.726 9 K HN -0.011 nan 8.250 nan 0.000 0.443 10 K N 1.057 121.468 120.400 0.018 0.000 2.525 10 K HA 0.037 4.356 4.320 -0.002 0.000 0.192 10 K C 0.322 176.926 176.600 0.006 0.000 1.029 10 K CA 0.272 56.553 56.287 -0.009 0.000 1.029 10 K CB 0.219 32.687 32.500 -0.053 0.000 0.814 10 K HN 0.042 nan 8.250 nan 0.000 0.503 11 S N 0.740 116.461 115.700 0.035 0.000 3.711 11 S HA -0.149 4.320 4.470 -0.002 0.000 0.374 11 S C -0.398 174.233 174.600 0.051 0.000 0.969 11 S CA 0.252 58.478 58.200 0.044 0.000 1.198 11 S CB -1.423 61.793 63.200 0.026 0.000 0.903 11 S HN 0.297 nan 8.310 nan 0.000 0.493 12 L N 1.279 122.554 121.223 0.087 0.000 2.401 12 L HA 0.628 4.967 4.340 -0.002 0.000 0.266 12 L C 0.528 177.563 176.870 0.274 0.000 0.991 12 L CA -0.901 54.004 54.840 0.107 0.000 0.818 12 L CB 1.764 43.824 42.059 0.002 0.000 1.321 12 L HN 0.288 nan 8.230 nan 0.000 0.413 13 E N 1.611 121.955 120.200 0.240 0.000 2.330 13 E HA 0.710 5.059 4.350 -0.002 0.000 0.256 13 E C 0.398 177.172 176.600 0.291 0.000 1.146 13 E CA 0.163 56.690 56.400 0.212 0.000 0.945 13 E CB 1.415 31.176 29.700 0.102 0.000 1.182 13 E HN 0.563 nan 8.360 nan 0.000 0.480 14 I N 0.000 120.567 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494