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 1bbr_1_M 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 0.000 174.997 174.990 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 1.551 110.358 108.800 0.013 0.000 2.179 2 G HA2 -0.165 3.795 3.960 0.001 0.000 0.260 2 G HA3 -0.165 3.795 3.960 0.001 0.000 0.260 2 G C -0.333 174.580 174.900 0.021 0.000 0.977 2 G CA 0.594 45.702 45.100 0.013 0.000 0.641 2 G HN 1.508 nan 8.290 nan 0.000 0.533 3 L N 1.121 122.362 121.223 0.029 0.000 2.276 3 L HA 0.543 4.884 4.340 0.001 0.000 0.286 3 L C 0.727 177.633 176.870 0.060 0.000 1.024 3 L CA -0.957 53.908 54.840 0.041 0.000 0.826 3 L CB 1.207 43.285 42.059 0.032 0.000 1.211 3 L HN 0.049 nan 8.230 nan 0.000 0.422 4 R N 3.689 124.247 120.500 0.096 0.000 2.248 4 R HA 0.193 4.533 4.340 0.001 0.000 0.328 4 R C -1.669 174.705 176.300 0.124 0.000 1.067 4 R CA -1.676 54.511 56.100 0.144 0.000 0.924 4 R CB 0.519 30.976 30.300 0.261 0.000 1.013 4 R HN 0.318 nan 8.270 nan 0.000 0.454 5 P HA -0.263 nan 4.420 nan 0.000 0.214 5 P C 0.970 178.256 177.300 -0.023 0.000 1.099 5 P CA 1.428 64.542 63.100 0.023 0.000 0.976 5 P CB 0.123 31.833 31.700 0.018 0.000 0.774 6 L N -3.784 117.393 121.223 -0.077 0.000 2.549 6 L HA -0.066 4.274 4.340 0.001 0.000 0.229 6 L C 1.745 178.265 176.870 -0.583 0.000 1.158 6 L CA 1.588 56.227 54.840 -0.334 0.000 0.842 6 L CB -0.842 40.955 42.059 -0.437 0.000 0.952 6 L HN -0.021 nan 8.230 nan 0.000 0.452 7 F N -2.020 117.930 119.950 -0.000 0.000 2.083 7 F HA 0.148 4.675 4.527 -0.000 0.000 0.225 7 F C 2.162 177.962 175.800 -0.000 0.000 1.146 7 F CA -0.304 57.696 58.000 -0.000 0.000 1.267 7 F CB -0.512 38.488 39.000 -0.000 0.000 1.684 7 F HN -0.311 nan 8.300 nan 0.000 0.436 8 E N 1.143 121.470 120.200 0.212 0.000 2.033 8 E HA -0.191 4.160 4.350 0.001 0.000 0.199 8 E C 1.858 178.496 176.600 0.064 0.000 1.011 8 E CA 1.544 58.009 56.400 0.108 0.000 0.815 8 E CB -0.260 29.488 29.700 0.080 0.000 0.755 8 E HN 0.029 nan 8.360 nan 0.000 0.451 9 K N 0.501 120.933 120.400 0.053 0.000 2.228 9 K HA -0.166 4.154 4.320 0.001 0.000 0.205 9 K C 0.764 177.367 176.600 0.005 0.000 1.045 9 K CA 1.315 57.616 56.287 0.024 0.000 0.931 9 K CB -0.106 32.404 32.500 0.017 0.000 0.727 9 K HN 0.162 nan 8.250 nan 0.000 0.458 10 K N 0.554 120.951 120.400 -0.004 0.000 2.758 10 K HA 0.138 4.459 4.320 0.001 0.000 0.208 10 K C -0.562 176.031 176.600 -0.010 0.000 1.091 10 K CA -0.144 56.128 56.287 -0.024 0.000 1.059 10 K CB 0.727 33.187 32.500 -0.066 0.000 0.801 10 K HN 0.048 nan 8.250 nan 0.000 0.470 11 Q N 0.140 119.950 119.800 0.017 0.000 2.385 11 Q HA -0.202 4.139 4.340 0.001 0.000 0.311 11 Q C -0.380 175.642 176.000 0.038 0.000 1.259 11 Q CA 0.501 56.322 55.803 0.030 0.000 0.921 11 Q CB -1.743 27.006 28.738 0.019 0.000 1.209 11 Q HN 0.148 nan 8.270 nan 0.000 0.473 12 V N 0.251 120.198 119.914 0.054 0.000 2.532 12 V HA 0.252 4.373 4.120 0.001 0.000 0.295 12 V C 0.632 176.854 176.094 0.213 0.000 1.041 12 V CA -0.503 61.844 62.300 0.079 0.000 0.926 12 V CB 1.922 33.724 31.823 -0.036 0.000 0.992 12 V HN 0.241 nan 8.190 nan 0.000 0.457 13 Q N 1.327 121.243 119.800 0.193 0.000 2.527 13 Q HA 0.490 4.831 4.340 0.001 0.000 0.220 13 Q C 1.175 177.307 176.000 0.220 0.000 1.014 13 Q CA -0.022 55.882 55.803 0.167 0.000 0.978 13 Q CB 1.579 30.366 28.738 0.082 0.000 1.245 13 Q HN 0.862 nan 8.270 nan 0.000 0.513 14 G N 0.118 108.917 108.800 -0.002 0.000 2.610 14 G HA2 0.021 3.982 3.960 0.001 0.000 0.215 14 G HA3 0.021 3.982 3.960 0.001 0.000 0.215 14 G C 0.218 175.117 174.900 -0.002 0.000 1.243 14 G CA 0.281 45.380 45.100 -0.002 0.000 0.847 14 G HN 0.535 nan 8.290 nan 0.000 0.560 15 R N 0.000 120.499 120.500 -0.002 0.000 2.786 15 R HA 0.000 4.340 4.340 0.001 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535