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 1h8i_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 0.014 0.000 1.270 1 C CA 0.000 59.025 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 0.995 109.805 108.800 0.016 0.000 2.168 2 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.263 2 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.263 2 G C -0.374 174.540 174.900 0.024 0.000 0.977 2 G CA 0.688 45.798 45.100 0.016 0.000 0.659 2 G HN 1.379 nan 8.290 nan 0.000 0.533 3 L N 0.818 122.059 121.223 0.030 0.000 2.294 3 L HA 0.516 4.856 4.340 -0.001 0.000 0.283 3 L C 0.801 177.704 176.870 0.055 0.000 1.015 3 L CA -0.941 53.923 54.840 0.041 0.000 0.831 3 L CB 1.313 43.391 42.059 0.031 0.000 1.217 3 L HN 0.074 nan 8.230 nan 0.000 0.420 4 R N 3.561 124.114 120.500 0.089 0.000 2.390 4 R HA 0.192 4.532 4.340 -0.001 0.000 0.291 4 R C -1.629 174.725 176.300 0.091 0.000 1.070 4 R CA -1.594 54.577 56.100 0.119 0.000 1.014 4 R CB 0.756 31.195 30.300 0.230 0.000 1.007 4 R HN 0.287 nan 8.270 nan 0.000 0.466 5 P HA -0.149 nan 4.420 nan 0.000 0.218 5 P C 0.613 177.883 177.300 -0.051 0.000 1.148 5 P CA 1.010 64.113 63.100 0.004 0.000 0.822 5 P CB 0.279 31.978 31.700 -0.002 0.000 0.784 6 L N -3.603 117.562 121.223 -0.096 0.000 2.607 6 L HA 0.228 4.567 4.340 -0.001 0.000 0.228 6 L C 1.067 177.504 176.870 -0.723 0.000 1.123 6 L CA 0.899 55.515 54.840 -0.374 0.000 0.890 6 L CB -0.918 40.883 42.059 -0.431 0.000 1.103 6 L HN -0.089 nan 8.230 nan 0.000 0.468 7 F N -1.446 118.504 119.950 -0.000 0.000 1.939 7 F HA 0.134 4.661 4.527 -0.000 0.000 0.225 7 F C 2.070 177.870 175.800 -0.000 0.000 1.213 7 F CA -0.169 57.831 58.000 -0.000 0.000 1.303 7 F CB -0.091 38.908 39.000 -0.000 0.000 1.808 7 F HN -0.222 nan 8.300 nan 0.000 0.329 8 E N 1.048 121.373 120.200 0.209 0.000 2.077 8 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 8 E C 1.725 178.361 176.600 0.060 0.000 0.989 8 E CA 1.475 57.939 56.400 0.108 0.000 0.800 8 E CB -0.229 29.520 29.700 0.081 0.000 0.746 8 E HN 0.252 nan 8.360 nan 0.000 0.452 9 K N 0.228 120.655 120.400 0.045 0.000 2.209 9 K HA -0.080 4.240 4.320 -0.001 0.000 0.204 9 K C 1.242 177.843 176.600 0.002 0.000 1.048 9 K CA 1.030 57.327 56.287 0.017 0.000 0.940 9 K CB 0.064 32.569 32.500 0.007 0.000 0.729 9 K HN -0.023 nan 8.250 nan 0.000 0.451 10 K N -0.068 120.326 120.400 -0.010 0.000 2.373 10 K HA 0.131 4.451 4.320 -0.001 0.000 0.202 10 K C 0.017 176.614 176.600 -0.005 0.000 1.025 10 K CA -0.034 56.239 56.287 -0.024 0.000 1.115 10 K CB 1.007 33.468 32.500 -0.066 0.000 0.858 10 K HN -0.102 nan 8.250 nan 0.000 0.525 11 S N 1.171 116.883 115.700 0.020 0.000 3.706 11 S HA -0.147 4.322 4.470 -0.001 0.000 0.363 11 S C -0.270 174.357 174.600 0.046 0.000 0.999 11 S CA 0.262 58.483 58.200 0.035 0.000 1.143 11 S CB -1.209 62.003 63.200 0.021 0.000 0.902 11 S HN 0.277 nan 8.310 nan 0.000 0.476 12 L N 1.143 122.410 121.223 0.074 0.000 2.334 12 L HA 0.623 4.963 4.340 -0.001 0.000 0.276 12 L C 0.743 177.775 176.870 0.271 0.000 1.014 12 L CA -0.831 54.077 54.840 0.114 0.000 0.815 12 L CB 1.570 43.641 42.059 0.021 0.000 1.268 12 L HN 0.321 nan 8.230 nan 0.000 0.428 13 E N 1.861 122.198 120.200 0.228 0.000 2.601 13 E HA 0.572 4.922 4.350 -0.001 0.000 0.250 13 E C -0.097 176.619 176.600 0.193 0.000 1.099 13 E CA -0.934 55.571 56.400 0.175 0.000 0.968 13 E CB 1.562 31.306 29.700 0.073 0.000 1.290 13 E HN 0.332 nan 8.360 nan 0.000 0.505 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.170 4.170 -0.001 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 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494