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 2ody_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQGR 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 0.855 109.664 108.800 0.015 0.000 2.168 2 G HA2 -0.120 3.840 3.960 0.000 0.000 0.263 2 G HA3 -0.120 3.840 3.960 0.000 0.000 0.263 2 G C -0.641 174.273 174.900 0.023 0.000 0.977 2 G CA 0.665 45.773 45.100 0.015 0.000 0.659 2 G HN 1.412 nan 8.290 nan 0.000 0.533 3 L N 0.971 122.211 121.223 0.029 0.000 2.316 3 L HA 0.540 4.880 4.340 0.000 0.000 0.280 3 L C 0.711 177.614 176.870 0.054 0.000 1.006 3 L CA -1.034 53.829 54.840 0.039 0.000 0.836 3 L CB 1.339 43.416 42.059 0.030 0.000 1.221 3 L HN 0.217 nan 8.230 nan 0.000 0.418 4 R N 5.128 125.680 120.500 0.087 0.000 2.265 4 R HA 0.250 4.590 4.340 0.000 0.000 0.314 4 R C -1.480 174.879 176.300 0.098 0.000 1.053 4 R CA -1.473 54.699 56.100 0.120 0.000 0.931 4 R CB 0.497 30.929 30.300 0.220 0.000 1.024 4 R HN 0.350 nan 8.270 nan 0.000 0.457 5 P HA -0.213 nan 4.420 nan 0.000 0.217 5 P C 0.636 177.912 177.300 -0.040 0.000 1.151 5 P CA 1.472 64.578 63.100 0.010 0.000 0.849 5 P CB 0.215 31.917 31.700 0.004 0.000 0.787 6 L N -4.509 116.668 121.223 -0.076 0.000 2.592 6 L HA 0.138 4.478 4.340 0.000 0.000 0.227 6 L C 1.305 177.780 176.870 -0.658 0.000 1.127 6 L CA 0.321 54.958 54.840 -0.338 0.000 0.884 6 L CB -0.141 41.669 42.059 -0.415 0.000 1.065 6 L HN -0.030 nan 8.230 nan 0.000 0.457 7 F N -0.722 119.228 119.950 -0.000 0.000 2.009 7 F HA 0.116 4.643 4.527 -0.000 0.000 0.228 7 F C 2.144 177.944 175.800 -0.000 0.000 1.168 7 F CA -0.246 57.754 58.000 -0.000 0.000 1.286 7 F CB -0.071 38.929 39.000 -0.000 0.000 1.725 7 F HN -0.288 nan 8.300 nan 0.000 0.418 8 E N 0.964 121.284 120.200 0.199 0.000 2.110 8 E HA -0.137 4.213 4.350 0.000 0.000 0.193 8 E C 1.821 178.456 176.600 0.058 0.000 0.988 8 E CA 1.107 57.569 56.400 0.103 0.000 0.804 8 E CB -0.138 29.610 29.700 0.079 0.000 0.745 8 E HN 0.066 nan 8.360 nan 0.000 0.458 9 K N 0.611 121.038 120.400 0.045 0.000 2.209 9 K HA -0.120 4.200 4.320 0.000 0.000 0.204 9 K C 1.335 177.936 176.600 0.002 0.000 1.048 9 K CA 1.165 57.463 56.287 0.018 0.000 0.940 9 K CB -0.044 32.462 32.500 0.009 0.000 0.729 9 K HN 0.301 nan 8.250 nan 0.000 0.451 10 K N 0.051 120.446 120.400 -0.009 0.000 2.455 10 K HA 0.157 4.477 4.320 0.000 0.000 0.206 10 K C -0.153 176.444 176.600 -0.005 0.000 1.027 10 K CA -0.240 56.034 56.287 -0.021 0.000 1.113 10 K CB 0.477 32.944 32.500 -0.055 0.000 0.850 10 K HN -0.099 nan 8.250 nan 0.000 0.503 11 Q N 0.366 120.178 119.800 0.020 0.000 2.475 11 Q HA -0.140 4.200 4.340 0.000 0.000 0.280 11 Q C -0.977 175.050 176.000 0.044 0.000 1.234 11 Q CA 0.548 56.371 55.803 0.034 0.000 0.873 11 Q CB -1.433 27.317 28.738 0.021 0.000 1.256 11 Q HN 0.280 nan 8.270 nan 0.000 0.475 12 V N 1.370 121.323 119.914 0.064 0.000 2.398 12 V HA 0.198 4.318 4.120 0.000 0.000 0.286 12 V C 0.661 176.894 176.094 0.232 0.000 1.026 12 V CA -0.197 62.160 62.300 0.095 0.000 0.868 12 V CB 1.624 33.449 31.823 0.002 0.000 0.982 12 V HN 0.348 nan 8.190 nan 0.000 0.443 13 Q N 4.678 124.587 119.800 0.183 0.000 2.270 13 Q HA 0.841 5.181 4.340 0.000 0.000 0.167 13 Q C 0.275 176.393 176.000 0.196 0.000 1.023 13 Q CA 0.095 55.997 55.803 0.165 0.000 1.070 13 Q CB 1.374 30.154 28.738 0.071 0.000 1.504 13 Q HN 1.099 nan 8.270 nan 0.000 0.536 14 G N -0.670 108.127 108.800 -0.004 0.000 2.381 14 G HA2 -0.058 3.902 3.960 0.000 0.000 0.672 14 G HA3 -0.058 3.902 3.960 0.000 0.000 0.672 14 G C -1.090 173.808 174.900 -0.003 0.000 1.324 14 G CA -0.581 44.517 45.100 -0.004 0.000 0.975 14 G HN 0.634 nan 8.290 nan 0.000 0.593 15 R N 0.000 120.498 120.500 -0.003 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 15 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535