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 1qhr_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 0.013 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 1.152 109.961 108.800 0.015 0.000 2.175 2 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.265 2 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.265 2 G C -0.319 174.595 174.900 0.023 0.000 0.979 2 G CA 0.809 45.918 45.100 0.015 0.000 0.663 2 G HN 1.378 nan 8.290 nan 0.000 0.533 3 L N 0.744 121.984 121.223 0.029 0.000 2.276 3 L HA 0.508 4.848 4.340 -0.000 0.000 0.286 3 L C 0.871 177.776 176.870 0.058 0.000 1.024 3 L CA -0.876 53.989 54.840 0.041 0.000 0.826 3 L CB 1.234 43.312 42.059 0.033 0.000 1.211 3 L HN 0.073 nan 8.230 nan 0.000 0.422 4 R N 3.838 124.394 120.500 0.093 0.000 2.340 4 R HA 0.194 4.533 4.340 -0.000 0.000 0.300 4 R C -1.576 174.788 176.300 0.107 0.000 1.069 4 R CA -1.611 54.566 56.100 0.128 0.000 0.984 4 R CB 0.747 31.190 30.300 0.239 0.000 1.003 4 R HN 0.303 nan 8.270 nan 0.000 0.459 5 P HA -0.207 nan 4.420 nan 0.000 0.216 5 P C 0.640 177.917 177.300 -0.037 0.000 1.154 5 P CA 1.496 64.605 63.100 0.015 0.000 0.865 5 P CB 0.185 31.891 31.700 0.010 0.000 0.789 6 L N -4.386 116.796 121.223 -0.069 0.000 2.591 6 L HA 0.099 4.439 4.340 -0.000 0.000 0.228 6 L C 1.317 177.760 176.870 -0.712 0.000 1.133 6 L CA 0.430 55.059 54.840 -0.352 0.000 0.880 6 L CB -0.242 41.554 42.059 -0.438 0.000 1.033 6 L HN -0.039 nan 8.230 nan 0.000 0.450 7 F N -0.786 119.164 119.950 -0.000 0.000 1.996 7 F HA 0.132 4.659 4.527 -0.000 0.000 0.222 7 F C 2.155 177.955 175.800 -0.000 0.000 1.203 7 F CA -0.297 57.703 58.000 -0.000 0.000 1.296 7 F CB -0.295 38.705 39.000 -0.000 0.000 1.782 7 F HN -0.311 nan 8.300 nan 0.000 0.334 8 E N 1.153 121.479 120.200 0.210 0.000 2.097 8 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 8 E C 1.746 178.379 176.600 0.056 0.000 1.000 8 E CA 1.465 57.928 56.400 0.106 0.000 0.804 8 E CB -0.231 29.518 29.700 0.082 0.000 0.740 8 E HN 0.129 nan 8.360 nan 0.000 0.454 9 K N 0.366 120.792 120.400 0.043 0.000 2.360 9 K HA -0.102 4.218 4.320 -0.000 0.000 0.201 9 K C 0.990 177.587 176.600 -0.005 0.000 1.046 9 K CA 0.950 57.245 56.287 0.014 0.000 0.945 9 K CB 0.042 32.546 32.500 0.007 0.000 0.750 9 K HN 0.137 nan 8.250 nan 0.000 0.464 10 K N -0.154 120.236 120.400 -0.017 0.000 2.438 10 K HA 0.112 4.432 4.320 -0.000 0.000 0.205 10 K C 0.060 176.650 176.600 -0.017 0.000 1.033 10 K CA -0.076 56.191 56.287 -0.034 0.000 1.089 10 K CB 0.800 33.252 32.500 -0.080 0.000 0.857 10 K HN -0.150 nan 8.250 nan 0.000 0.522 11 S N 1.154 116.859 115.700 0.009 0.000 3.581 11 S HA -0.150 4.320 4.470 -0.000 0.000 0.354 11 S C -0.116 174.504 174.600 0.034 0.000 1.059 11 S CA 0.335 58.550 58.200 0.025 0.000 1.060 11 S CB -1.123 62.086 63.200 0.015 0.000 0.908 11 S HN 0.286 nan 8.310 nan 0.000 0.475 12 L N 0.996 122.245 121.223 0.043 0.000 2.322 12 L HA 0.554 4.894 4.340 -0.000 0.000 0.279 12 L C 0.900 177.909 176.870 0.231 0.000 1.036 12 L CA -0.663 54.223 54.840 0.078 0.000 0.807 12 L CB 1.304 43.340 42.059 -0.038 0.000 1.226 12 L HN 0.304 nan 8.230 nan 0.000 0.433 13 E N 0.391 120.717 120.200 0.209 0.000 3.262 13 E HA 0.574 4.924 4.350 -0.000 0.000 0.257 13 E C 0.483 177.232 176.600 0.248 0.000 1.195 13 E CA 0.258 56.779 56.400 0.202 0.000 1.160 13 E CB 1.298 31.053 29.700 0.093 0.000 1.416 13 E HN 0.775 nan 8.360 nan 0.000 0.630 14 G N -0.093 108.707 108.800 -0.001 0.000 2.612 14 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.200 14 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.200 14 G C 0.037 174.937 174.900 0.000 0.000 1.053 14 G CA 0.196 45.295 45.100 -0.000 0.000 0.707 14 G HN 0.556 nan 8.290 nan 0.000 0.497 15 R N 0.000 120.500 120.500 0.000 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.100 56.100 0.001 0.000 0.921 15 R CB 0.000 30.301 30.300 0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535