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 2f3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE RLFDKIRQVI RKF 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 R HA 0.000 4.341 4.340 0.002 0.000 0.208 1 R C 0.000 176.277 176.300 -0.039 0.000 0.893 1 R CA 0.000 56.117 56.100 0.029 0.000 0.921 1 R CB 0.000 30.351 30.300 0.084 0.000 0.687 2 L N -1.272 119.843 121.223 -0.181 0.000 2.357 2 L HA -0.194 4.030 4.340 -0.192 0.000 0.220 2 L C 0.545 177.201 176.870 -0.356 0.000 1.123 2 L CA 2.623 57.274 54.840 -0.315 0.000 0.782 2 L CB -1.317 40.463 42.059 -0.464 0.000 0.910 2 L HN 0.352 8.479 8.230 -0.172 0.000 0.442 3 F N -1.467 118.475 119.950 -0.013 0.000 2.473 3 F HA -0.068 4.447 4.527 -0.020 0.000 0.294 3 F C 1.615 177.400 175.800 -0.026 0.000 1.103 3 F CA 1.994 59.982 58.000 -0.019 0.000 1.442 3 F CB -0.664 38.325 39.000 -0.018 0.000 1.097 3 F HN -0.509 7.664 8.300 -0.074 0.083 0.547 4 D N -1.083 119.397 120.400 0.133 0.000 2.280 4 D HA -0.344 4.339 4.640 0.071 0.000 0.206 4 D C 1.911 178.232 176.300 0.034 0.000 0.988 4 D CA 3.693 57.733 54.000 0.067 0.000 0.886 4 D CB -0.576 40.246 40.800 0.036 0.000 0.914 4 D HN 0.567 8.869 8.370 0.118 0.138 0.473 5 K N -1.952 118.461 120.400 0.021 0.000 2.211 5 K HA -0.093 4.223 4.320 -0.007 0.000 0.201 5 K C 1.189 177.790 176.600 0.002 0.000 1.052 5 K CA 2.369 58.655 56.287 -0.002 0.000 0.973 5 K CB 0.141 32.626 32.500 -0.024 0.000 0.766 5 K HN -0.729 7.472 8.250 0.018 0.060 0.466 6 I N -0.313 120.287 120.570 0.050 0.000 2.756 6 I HA -0.356 3.818 4.170 0.007 0.000 0.262 6 I C 1.921 178.031 176.117 -0.011 0.000 1.225 6 I CA 1.366 62.699 61.300 0.055 0.000 1.472 6 I CB -0.584 37.550 38.000 0.223 0.000 1.094 6 I HN 0.067 8.195 8.210 0.087 0.134 0.454 7 R N -0.422 120.079 120.500 0.002 0.000 2.066 7 R HA -0.195 4.114 4.340 -0.051 0.000 0.224 7 R C 1.826 178.083 176.300 -0.071 0.000 1.122 7 R CA 2.597 58.677 56.100 -0.034 0.000 0.974 7 R CB -0.270 30.026 30.300 -0.006 0.000 0.871 7 R HN -0.146 8.091 8.270 0.035 0.054 0.435 8 Q N -0.679 119.089 119.800 -0.054 0.000 2.045 8 Q HA -0.362 3.949 4.340 -0.048 0.000 0.206 8 Q C 2.868 178.803 176.000 -0.107 0.000 0.991 8 Q CA 2.960 58.727 55.803 -0.059 0.000 0.851 8 Q CB -0.192 28.524 28.738 -0.035 0.000 0.911 8 Q HN -0.658 7.593 8.270 -0.031 0.000 0.418 9 V N 0.535 120.356 119.914 -0.155 0.000 2.278 9 V HA -0.416 3.599 4.120 -0.174 0.000 0.251 9 V C 1.609 177.416 176.094 -0.477 0.000 1.062 9 V CA 4.112 66.236 62.300 -0.294 0.000 1.038 9 V CB -0.031 31.563 31.823 -0.381 0.000 0.646 9 V HN -0.687 7.432 8.190 -0.120 0.000 0.447 10 I N -3.649 116.664 120.570 -0.429 0.000 2.229 10 I HA -0.431 3.556 4.170 -0.529 -0.134 0.250 10 I C 1.713 177.714 176.117 -0.193 0.000 1.096 10 I CA 2.437 63.524 61.300 -0.355 0.000 1.358 10 I CB -1.660 36.225 38.000 -0.192 0.000 1.047 10 I HN -0.714 7.300 8.210 -0.327 0.000 0.422 11 R N -2.237 118.185 120.500 -0.131 0.000 2.117 11 R HA -0.283 4.033 4.340 -0.040 0.000 0.243 11 R C 2.110 178.398 176.300 -0.020 0.000 1.143 11 R CA 2.655 58.721 56.100 -0.056 0.000 0.968 11 R CB 0.034 30.311 30.300 -0.039 0.000 0.863 11 R HN -0.420 7.628 8.270 -0.142 0.136 0.444 12 K N -3.131 117.252 120.400 -0.028 0.000 2.186 12 K HA -0.098 4.279 4.320 0.095 0.000 0.202 12 K C -0.405 176.342 176.600 0.244 0.000 1.052 12 K CA 1.151 57.499 56.287 0.103 0.000 0.965 12 K CB 1.697 34.298 32.500 0.168 0.000 0.746 12 K HN -0.054 7.969 8.250 -0.111 0.160 0.457 13 F N 0.000 119.956 119.950 0.010 0.000 0.000 13 F HA 0.000 4.531 4.527 0.007 0.000 0.000 13 F CA 0.000 58.005 58.000 0.009 0.000 0.000 13 F CB 0.000 39.005 39.000 0.009 0.000 0.000 13 F HN 0.000 7.909 8.300 -0.256 0.237 0.000