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 1ghx_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 4.467 4.460 0.011 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 -0.181 108.625 108.800 0.011 0.000 2.228 2 G HA2 -0.203 3.761 3.960 0.007 0.000 0.270 2 G HA3 -0.203 3.761 3.960 0.008 0.000 0.270 2 G C -1.248 173.663 174.900 0.019 0.000 0.976 2 G CA 0.605 45.712 45.100 0.011 0.000 0.636 2 G HN 0.154 8.451 8.290 0.010 0.000 0.542 3 L N -0.056 121.183 121.223 0.026 0.000 2.296 3 L HA 0.105 4.471 4.340 0.043 0.000 0.286 3 L C -1.499 175.404 176.870 0.056 0.000 1.023 3 L CA -1.096 53.768 54.840 0.040 0.000 0.812 3 L CB 0.540 42.619 42.059 0.033 0.000 1.223 3 L HN -0.516 7.648 8.230 0.023 0.079 0.421 4 R N 3.113 123.668 120.500 0.091 0.000 2.254 4 R HA 0.302 4.701 4.340 0.098 0.000 0.318 4 R C -1.120 175.250 176.300 0.117 0.000 1.031 4 R CA -2.376 53.803 56.100 0.131 0.000 0.905 4 R CB -0.406 30.035 30.300 0.235 0.000 1.050 4 R HN 0.148 8.802 8.270 0.100 -0.324 0.456 5 P HA -0.223 4.209 4.420 0.020 0.000 0.216 5 P C -0.261 177.026 177.300 -0.020 0.000 1.154 5 P CA 2.421 65.536 63.100 0.025 0.000 0.865 5 P CB 0.087 31.796 31.700 0.014 0.000 0.789 6 L N -8.304 112.891 121.223 -0.046 0.000 2.591 6 L HA 0.014 4.202 4.340 -0.254 0.000 0.228 6 L C -0.660 175.856 176.870 -0.589 0.000 1.133 6 L CA 0.340 54.996 54.840 -0.307 0.000 0.880 6 L CB 0.264 42.087 42.059 -0.394 0.000 1.033 6 L HN -0.337 7.903 8.230 0.045 0.017 0.450 7 F N -3.404 116.546 119.950 -0.000 0.000 2.007 7 F HA -0.174 4.392 4.527 -0.000 -0.038 0.214 7 F C 0.905 176.705 175.800 -0.000 0.000 1.245 7 F CA 1.518 59.518 58.000 -0.000 0.000 1.293 7 F CB 0.608 39.608 39.000 -0.000 0.000 1.849 7 F HN -0.495 7.701 8.300 0.123 0.177 0.222 8 E N 0.180 120.509 120.200 0.215 0.000 2.113 8 E HA -0.445 3.963 4.350 0.097 0.000 0.210 8 E C 2.391 179.027 176.600 0.061 0.000 1.040 8 E CA 3.884 60.348 56.400 0.106 0.000 0.847 8 E CB -0.895 28.854 29.700 0.082 0.000 0.755 8 E HN 0.374 8.910 8.360 0.294 0.000 0.459 9 K N -1.997 118.434 120.400 0.052 0.000 2.211 9 K HA -0.220 4.113 4.320 0.022 0.000 0.204 9 K C 1.680 178.284 176.600 0.005 0.000 1.047 9 K CA 2.354 58.655 56.287 0.023 0.000 0.935 9 K CB -0.125 32.385 32.500 0.018 0.000 0.728 9 K HN -0.581 7.711 8.250 0.070 0.000 0.452 10 K N -3.839 116.559 120.400 -0.004 0.000 2.358 10 K HA 0.110 4.419 4.320 -0.019 0.000 0.200 10 K C -0.454 176.141 176.600 -0.009 0.000 1.030 10 K CA -0.661 55.612 56.287 -0.024 0.000 1.097 10 K CB 0.595 33.054 32.500 -0.067 0.000 0.862 10 K HN -0.207 7.890 8.250 0.004 0.156 0.534 11 S N -1.578 114.131 115.700 0.016 0.000 3.749 11 S HA -0.412 4.083 4.470 0.042 0.000 0.348 11 S C -1.177 173.445 174.600 0.037 0.000 1.045 11 S CA 1.209 59.426 58.200 0.029 0.000 1.051 11 S CB -1.424 61.786 63.200 0.016 0.000 0.898 11 S HN -0.180 7.933 8.310 0.026 0.212 0.472 12 L N -0.545 120.712 121.223 0.056 0.000 2.334 12 L HA 0.227 4.601 4.340 0.058 0.000 0.276 12 L C -0.869 176.139 176.870 0.230 0.000 1.014 12 L CA -0.925 53.961 54.840 0.077 0.000 0.815 12 L CB 1.743 43.771 42.059 -0.051 0.000 1.268 12 L HN -0.382 7.767 8.230 0.064 0.120 0.428 13 E N 1.086 121.416 120.200 0.217 0.000 2.664 13 E HA 0.051 4.516 4.350 0.193 0.000 0.245 13 E C 0.592 177.346 176.600 0.256 0.000 1.016 13 E CA -1.071 55.450 56.400 0.203 0.000 0.963 13 E CB 1.044 30.799 29.700 0.092 0.000 1.360 13 E HN 0.158 8.608 8.360 0.150 0.000 0.472 14 G N -0.332 108.468 108.800 -0.001 0.000 2.341 14 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.278 14 G HA3 -0.416 3.543 3.960 -0.001 0.000 0.278 14 G C -0.895 174.005 174.900 0.001 0.000 1.111 14 G CA 0.238 45.338 45.100 -0.000 0.000 0.982 14 G HN 0.240 8.529 8.290 -0.001 0.000 0.502 15 R N 0.000 120.501 120.500 0.002 0.000 2.786 15 R HA 0.000 4.342 4.340 0.003 0.000 0.208 15 R CA 0.000 56.102 56.100 0.003 0.000 0.921 15 R CB 0.000 30.302 30.300 0.004 0.000 0.687 15 R HN 0.000 8.271 8.270 0.001 0.000 0.535