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 2pw8_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 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 1.298 110.106 108.800 0.013 0.000 2.176 2 G HA2 -0.161 3.799 3.960 0.000 0.000 0.253 2 G HA3 -0.161 3.799 3.960 0.000 0.000 0.253 2 G C -0.381 174.531 174.900 0.019 0.000 0.979 2 G CA 0.498 45.605 45.100 0.012 0.000 0.641 2 G HN 1.351 nan 8.290 nan 0.000 0.530 3 L N 1.019 122.258 121.223 0.026 0.000 2.280 3 L HA 0.554 4.894 4.340 0.000 0.000 0.287 3 L C 0.785 177.688 176.870 0.055 0.000 1.023 3 L CA -0.892 53.971 54.840 0.038 0.000 0.819 3 L CB 1.351 43.429 42.059 0.031 0.000 1.212 3 L HN 0.067 nan 8.230 nan 0.000 0.420 4 R N 3.852 124.404 120.500 0.087 0.000 2.308 4 R HA 0.220 4.560 4.340 0.000 0.000 0.305 4 R C -1.651 174.717 176.300 0.114 0.000 1.053 4 R CA -1.629 54.545 56.100 0.124 0.000 0.957 4 R CB 1.031 31.459 30.300 0.214 0.000 1.022 4 R HN 0.311 nan 8.270 nan 0.000 0.461 5 P HA -0.161 nan 4.420 nan 0.000 0.218 5 P C 0.641 177.935 177.300 -0.011 0.000 1.148 5 P CA 0.953 64.070 63.100 0.028 0.000 0.822 5 P CB 0.286 31.996 31.700 0.017 0.000 0.784 6 L N -3.620 117.590 121.223 -0.021 0.000 2.592 6 L HA 0.189 4.529 4.340 0.000 0.000 0.227 6 L C 1.229 177.775 176.870 -0.541 0.000 1.127 6 L CA 0.992 55.677 54.840 -0.257 0.000 0.884 6 L CB -1.022 40.847 42.059 -0.317 0.000 1.065 6 L HN -0.076 nan 8.230 nan 0.000 0.457 7 F N -1.148 118.802 119.950 -0.000 0.000 1.996 7 F HA 0.133 4.660 4.527 -0.000 0.000 0.222 7 F C 2.102 177.902 175.800 -0.000 0.000 1.203 7 F CA -0.204 57.795 58.000 -0.000 0.000 1.296 7 F CB -0.227 38.773 39.000 -0.000 0.000 1.782 7 F HN -0.234 nan 8.300 nan 0.000 0.334 8 E N 1.051 121.382 120.200 0.217 0.000 2.118 8 E HA -0.162 4.188 4.350 0.000 0.000 0.195 8 E C 1.646 178.285 176.600 0.065 0.000 0.992 8 E CA 1.390 57.857 56.400 0.111 0.000 0.804 8 E CB -0.234 29.516 29.700 0.083 0.000 0.741 8 E HN 0.258 nan 8.360 nan 0.000 0.458 9 K N 0.325 120.757 120.400 0.054 0.000 2.362 9 K HA -0.061 4.259 4.320 0.000 0.000 0.200 9 K C 0.927 177.530 176.600 0.006 0.000 1.046 9 K CA 0.818 57.119 56.287 0.024 0.000 0.952 9 K CB 0.093 32.603 32.500 0.017 0.000 0.753 9 K HN 0.058 nan 8.250 nan 0.000 0.466 10 K N 0.233 120.632 120.400 -0.002 0.000 2.478 10 K HA 0.142 4.462 4.320 0.000 0.000 0.205 10 K C -0.279 176.318 176.600 -0.005 0.000 1.033 10 K CA -0.030 56.245 56.287 -0.021 0.000 1.091 10 K CB 0.942 33.403 32.500 -0.065 0.000 0.844 10 K HN -0.112 nan 8.250 nan 0.000 0.507 11 S N 1.245 116.957 115.700 0.020 0.000 3.549 11 S HA -0.166 4.304 4.470 0.000 0.000 0.366 11 S C -0.096 174.528 174.600 0.041 0.000 1.012 11 S CA 0.600 58.819 58.200 0.031 0.000 1.141 11 S CB -1.459 61.752 63.200 0.019 0.000 0.910 11 S HN 0.362 nan 8.310 nan 0.000 0.471 12 L N 0.944 122.206 121.223 0.065 0.000 2.329 12 L HA 0.530 4.870 4.340 0.000 0.000 0.279 12 L C 0.798 177.815 176.870 0.244 0.000 1.014 12 L CA -0.708 54.191 54.840 0.098 0.000 0.814 12 L CB 1.425 43.481 42.059 -0.005 0.000 1.257 12 L HN 0.481 nan 8.230 nan 0.000 0.424 13 E N 3.952 124.278 120.200 0.210 0.000 2.961 13 E HA 0.845 5.195 4.350 0.000 0.000 0.254 13 E C -0.505 176.243 176.600 0.247 0.000 1.192 13 E CA -0.566 55.950 56.400 0.193 0.000 1.069 13 E CB 1.973 31.721 29.700 0.080 0.000 1.338 13 E HN 0.472 nan 8.360 nan 0.000 0.596 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.170 4.170 0.000 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