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 1bhx_1_A 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 0.011 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 1.420 110.228 108.800 0.013 0.000 2.175 2 G HA2 -0.214 3.749 3.960 0.004 0.000 0.265 2 G HA3 -0.214 3.749 3.960 0.004 0.000 0.265 2 G C -0.284 174.629 174.900 0.020 0.000 0.979 2 G CA 0.769 45.877 45.100 0.013 0.000 0.663 2 G HN 1.395 nan 8.290 nan 0.000 0.533 3 L N 1.031 122.270 121.223 0.028 0.000 2.301 3 L HA 0.437 4.780 4.340 0.004 0.000 0.278 3 L C 0.917 177.819 176.870 0.055 0.000 1.022 3 L CA -0.914 53.949 54.840 0.039 0.000 0.854 3 L CB 1.055 43.133 42.059 0.031 0.000 1.226 3 L HN 0.088 nan 8.230 nan 0.000 0.429 4 R N 3.650 124.201 120.500 0.085 0.000 2.449 4 R HA 0.068 4.411 4.340 0.004 0.000 0.296 4 R C -1.559 174.808 176.300 0.113 0.000 1.047 4 R CA -1.428 54.746 56.100 0.124 0.000 1.018 4 R CB 0.427 30.853 30.300 0.209 0.000 0.962 4 R HN 0.303 nan 8.270 nan 0.000 0.428 5 P HA -0.203 nan 4.420 nan 0.000 0.216 5 P C 0.675 177.969 177.300 -0.009 0.000 1.157 5 P CA 1.415 64.532 63.100 0.029 0.000 0.880 5 P CB 0.186 31.898 31.700 0.019 0.000 0.791 6 L N -3.842 117.366 121.223 -0.025 0.000 2.599 6 L HA 0.058 4.400 4.340 0.004 0.000 0.230 6 L C 1.138 177.663 176.870 -0.575 0.000 1.141 6 L CA 0.558 55.241 54.840 -0.262 0.000 0.877 6 L CB -0.280 41.584 42.059 -0.325 0.000 1.009 6 L HN 0.003 nan 8.230 nan 0.000 0.447 7 F N -1.358 118.592 119.950 -0.000 0.000 1.941 7 F HA 0.107 4.634 4.527 -0.000 0.000 0.230 7 F C 2.113 177.913 175.800 -0.000 0.000 1.181 7 F CA -0.285 57.715 58.000 -0.000 0.000 1.294 7 F CB -0.118 38.882 39.000 -0.000 0.000 1.748 7 F HN -0.297 nan 8.300 nan 0.000 0.419 8 E N 1.169 121.495 120.200 0.211 0.000 2.085 8 E HA -0.164 4.188 4.350 0.004 0.000 0.194 8 E C 1.691 178.329 176.600 0.063 0.000 0.994 8 E CA 1.484 57.950 56.400 0.109 0.000 0.801 8 E CB -0.260 29.488 29.700 0.080 0.000 0.743 8 E HN 0.249 nan 8.360 nan 0.000 0.453 9 K N 0.115 120.546 120.400 0.051 0.000 2.362 9 K HA -0.058 4.264 4.320 0.004 0.000 0.200 9 K C 1.167 177.769 176.600 0.004 0.000 1.046 9 K CA 0.912 57.213 56.287 0.022 0.000 0.952 9 K CB 0.101 32.610 32.500 0.015 0.000 0.753 9 K HN -0.000 nan 8.250 nan 0.000 0.466 10 K N -0.393 120.003 120.400 -0.007 0.000 2.387 10 K HA 0.120 4.442 4.320 0.004 0.000 0.203 10 K C 0.124 176.718 176.600 -0.009 0.000 1.030 10 K CA -0.006 56.266 56.287 -0.025 0.000 1.099 10 K CB 1.079 33.538 32.500 -0.069 0.000 0.863 10 K HN -0.116 nan 8.250 nan 0.000 0.529 11 S N 1.088 116.798 115.700 0.017 0.000 3.635 11 S HA -0.138 4.334 4.470 0.004 0.000 0.328 11 S C -0.192 174.434 174.600 0.043 0.000 1.135 11 S CA 0.267 58.486 58.200 0.032 0.000 0.942 11 S CB -1.292 61.919 63.200 0.019 0.000 0.930 11 S HN 0.275 nan 8.310 nan 0.000 0.512 12 L N 1.178 122.436 121.223 0.058 0.000 2.325 12 L HA 0.602 4.945 4.340 0.004 0.000 0.278 12 L C 0.802 177.824 176.870 0.253 0.000 1.023 12 L CA -0.764 54.128 54.840 0.087 0.000 0.811 12 L CB 1.419 43.457 42.059 -0.034 0.000 1.249 12 L HN 0.314 nan 8.230 nan 0.000 0.431 13 E N 1.253 121.590 120.200 0.229 0.000 2.803 13 E HA 0.353 4.705 4.350 0.004 0.000 0.250 13 E C -0.150 176.597 176.600 0.244 0.000 1.102 13 E CA -1.068 55.456 56.400 0.207 0.000 1.017 13 E CB 1.002 30.756 29.700 0.090 0.000 1.346 13 E HN 0.433 nan 8.360 nan 0.000 0.532 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.173 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 37.999 38.000 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494