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 1fph_1_L 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 0.000 174.995 174.990 0.009 0.000 1.270 1 C CA 0.000 59.023 59.018 0.008 0.000 1.963 1 C CB 0.000 27.743 27.740 0.005 0.000 2.134 2 G N 0.285 109.090 108.800 0.008 0.000 2.257 2 G HA2 -0.225 3.735 3.960 0.000 0.000 0.267 2 G HA3 -0.225 3.735 3.960 0.000 0.000 0.267 2 G C -0.242 174.667 174.900 0.014 0.000 0.984 2 G CA 0.761 45.864 45.100 0.006 0.000 0.626 2 G HN 1.316 nan 8.290 nan 0.000 0.540 3 L N 1.069 122.305 121.223 0.022 0.000 2.283 3 L HA 0.477 4.817 4.340 0.000 0.000 0.281 3 L C 0.818 177.720 176.870 0.053 0.000 1.033 3 L CA -0.758 54.103 54.840 0.035 0.000 0.848 3 L CB 1.380 43.457 42.059 0.030 0.000 1.226 3 L HN 0.167 nan 8.230 nan 0.000 0.429 4 R N 4.380 124.926 120.500 0.077 0.000 2.347 4 R HA 0.196 4.536 4.340 0.000 0.000 0.304 4 R C -1.532 174.856 176.300 0.148 0.000 1.072 4 R CA -1.401 54.769 56.100 0.115 0.000 0.980 4 R CB 1.129 31.506 30.300 0.128 0.000 0.986 4 R HN 0.236 nan 8.270 nan 0.000 0.448 5 P HA -0.182 nan 4.420 nan 0.000 0.216 5 P C 0.596 177.915 177.300 0.031 0.000 1.150 5 P CA 0.957 64.093 63.100 0.060 0.000 0.837 5 P CB 0.231 31.956 31.700 0.042 0.000 0.786 6 L N -3.578 117.675 121.223 0.049 0.000 2.558 6 L HA 0.134 4.474 4.340 0.000 0.000 0.225 6 L C 1.535 178.136 176.870 -0.448 0.000 1.128 6 L CA 1.016 55.731 54.840 -0.208 0.000 0.868 6 L CB -1.382 40.468 42.059 -0.347 0.000 1.006 6 L HN -0.062 nan 8.230 nan 0.000 0.454 7 F N -0.604 119.346 119.950 -0.000 0.000 2.171 7 F HA 0.145 4.672 4.527 -0.000 0.000 0.220 7 F C 2.222 178.022 175.800 -0.000 0.000 1.118 7 F CA -0.226 57.773 58.000 -0.000 0.000 1.229 7 F CB -0.443 38.557 39.000 -0.000 0.000 1.616 7 F HN -0.220 nan 8.300 nan 0.000 0.477 8 E N 0.953 121.290 120.200 0.227 0.000 2.068 8 E HA -0.252 4.098 4.350 0.000 0.000 0.207 8 E C 1.838 178.477 176.600 0.066 0.000 1.032 8 E CA 1.791 58.258 56.400 0.111 0.000 0.839 8 E CB -0.328 29.422 29.700 0.084 0.000 0.758 8 E HN 0.037 nan 8.360 nan 0.000 0.457 9 K N 0.437 120.873 120.400 0.060 0.000 2.218 9 K HA -0.124 4.197 4.320 0.000 0.000 0.205 9 K C 1.129 177.734 176.600 0.009 0.000 1.046 9 K CA 1.324 57.629 56.287 0.030 0.000 0.933 9 K CB 0.059 32.575 32.500 0.027 0.000 0.728 9 K HN 0.066 nan 8.250 nan 0.000 0.454 10 K N -0.692 119.706 120.400 -0.003 0.000 2.373 10 K HA 0.200 4.520 4.320 0.000 0.000 0.202 10 K C -0.271 176.318 176.600 -0.018 0.000 1.025 10 K CA 0.177 56.446 56.287 -0.030 0.000 1.115 10 K CB 0.744 33.196 32.500 -0.079 0.000 0.858 10 K HN -0.110 nan 8.250 nan 0.000 0.525 11 S N 1.156 116.860 115.700 0.008 0.000 3.614 11 S HA -0.149 4.321 4.470 0.000 0.000 0.360 11 S C -0.189 174.422 174.600 0.018 0.000 1.023 11 S CA 0.527 58.738 58.200 0.018 0.000 1.114 11 S CB -1.495 61.711 63.200 0.010 0.000 0.907 11 S HN 0.300 nan 8.310 nan 0.000 0.470 12 L N 0.348 121.585 121.223 0.022 0.000 2.334 12 L HA 0.584 4.924 4.340 0.000 0.000 0.273 12 L C 0.943 177.915 176.870 0.170 0.000 1.013 12 L CA -0.824 54.038 54.840 0.037 0.000 0.816 12 L CB 1.131 43.140 42.059 -0.083 0.000 1.278 12 L HN 0.164 nan 8.230 nan 0.000 0.431 13 E N 0.671 120.973 120.200 0.169 0.000 3.751 13 E HA 0.570 4.920 4.350 0.000 0.000 0.281 13 E C 0.138 176.930 176.600 0.319 0.000 1.086 13 E CA -0.253 56.271 56.400 0.206 0.000 1.579 13 E CB 0.416 30.177 29.700 0.101 0.000 1.666 13 E HN 0.769 nan 8.360 nan 0.000 0.655 14 G N 0.877 109.676 108.800 -0.001 0.000 2.914 14 G HA2 -0.324 3.636 3.960 0.000 0.000 0.254 14 G HA3 -0.324 3.636 3.960 0.000 0.000 0.254 14 G C -0.028 174.871 174.900 -0.001 0.000 1.449 14 G CA 0.329 45.429 45.100 -0.001 0.000 0.925 14 G HN 0.609 nan 8.290 nan 0.000 0.555 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 -0.000 0.000 0.921 15 R CB 0.000 30.300 30.300 0.000 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535