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 1mue_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 0.012 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 1.114 109.922 108.800 0.013 0.000 2.189 2 G HA2 -0.208 3.755 3.960 0.004 0.000 0.267 2 G HA3 -0.208 3.755 3.960 0.004 0.000 0.267 2 G C -0.278 174.634 174.900 0.020 0.000 0.975 2 G CA 0.722 45.829 45.100 0.012 0.000 0.644 2 G HN 1.377 nan 8.290 nan 0.000 0.537 3 L N 1.163 122.403 121.223 0.027 0.000 2.277 3 L HA 0.476 4.818 4.340 0.004 0.000 0.284 3 L C 0.837 177.740 176.870 0.055 0.000 1.028 3 L CA -0.897 53.966 54.840 0.039 0.000 0.835 3 L CB 1.129 43.207 42.059 0.031 0.000 1.215 3 L HN 0.091 nan 8.230 nan 0.000 0.425 4 R N 3.859 124.411 120.500 0.087 0.000 2.347 4 R HA 0.145 4.488 4.340 0.004 0.000 0.304 4 R C -1.605 174.763 176.300 0.113 0.000 1.072 4 R CA -1.541 54.635 56.100 0.126 0.000 0.980 4 R CB 0.562 30.995 30.300 0.222 0.000 0.986 4 R HN 0.300 nan 8.270 nan 0.000 0.448 5 P HA -0.173 nan 4.420 nan 0.000 0.216 5 P C 0.613 177.900 177.300 -0.022 0.000 1.150 5 P CA 1.356 64.470 63.100 0.024 0.000 0.843 5 P CB 0.224 31.933 31.700 0.015 0.000 0.787 6 L N -4.077 117.119 121.223 -0.044 0.000 2.592 6 L HA 0.121 4.463 4.340 0.004 0.000 0.227 6 L C 1.158 177.651 176.870 -0.628 0.000 1.127 6 L CA 0.401 55.058 54.840 -0.305 0.000 0.884 6 L CB -0.199 41.632 42.059 -0.380 0.000 1.065 6 L HN -0.023 nan 8.230 nan 0.000 0.457 7 F N -1.005 118.945 119.950 -0.000 0.000 1.939 7 F HA 0.122 4.649 4.527 -0.000 0.000 0.225 7 F C 2.114 177.914 175.800 -0.000 0.000 1.213 7 F CA -0.310 57.690 58.000 -0.000 0.000 1.303 7 F CB -0.162 38.838 39.000 -0.000 0.000 1.808 7 F HN -0.308 nan 8.300 nan 0.000 0.329 8 E N 1.221 121.548 120.200 0.212 0.000 2.070 8 E HA -0.198 4.154 4.350 0.004 0.000 0.197 8 E C 1.669 178.306 176.600 0.062 0.000 1.004 8 E CA 1.708 58.172 56.400 0.108 0.000 0.805 8 E CB -0.277 29.472 29.700 0.081 0.000 0.744 8 E HN 0.251 nan 8.360 nan 0.000 0.451 9 K N 0.114 120.544 120.400 0.050 0.000 2.442 9 K HA -0.066 4.257 4.320 0.004 0.000 0.198 9 K C 1.262 177.864 176.600 0.004 0.000 1.044 9 K CA 0.828 57.128 56.287 0.022 0.000 0.948 9 K CB 0.090 32.600 32.500 0.016 0.000 0.762 9 K HN 0.028 nan 8.250 nan 0.000 0.472 10 K N -0.384 120.013 120.400 -0.004 0.000 2.402 10 K HA 0.093 4.416 4.320 0.004 0.000 0.204 10 K C 0.109 176.705 176.600 -0.006 0.000 1.056 10 K CA 0.006 56.279 56.287 -0.023 0.000 1.069 10 K CB 1.014 33.473 32.500 -0.068 0.000 0.888 10 K HN -0.115 nan 8.250 nan 0.000 0.546 11 S N 1.122 116.834 115.700 0.020 0.000 3.698 11 S HA -0.128 4.344 4.470 0.004 0.000 0.338 11 S C -0.323 174.302 174.600 0.042 0.000 1.089 11 S CA 0.229 58.449 58.200 0.032 0.000 0.991 11 S CB -1.296 61.915 63.200 0.019 0.000 0.909 11 S HN 0.252 nan 8.310 nan 0.000 0.485 12 L N 1.292 122.553 121.223 0.064 0.000 2.329 12 L HA 0.601 4.943 4.340 0.004 0.000 0.279 12 L C 0.771 177.792 176.870 0.251 0.000 1.014 12 L CA -0.784 54.113 54.840 0.095 0.000 0.814 12 L CB 1.507 43.558 42.059 -0.012 0.000 1.257 12 L HN 0.303 nan 8.230 nan 0.000 0.424 13 E N 1.751 122.077 120.200 0.209 0.000 2.700 13 E HA 0.680 5.033 4.350 0.004 0.000 0.253 13 E C -0.323 176.412 176.600 0.225 0.000 1.175 13 E CA -0.474 56.035 56.400 0.181 0.000 1.010 13 E CB 1.529 31.277 29.700 0.082 0.000 1.284 13 E HN 0.435 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