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 1toc_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQE 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 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.616 109.424 108.800 0.013 0.000 2.195 2 G HA2 -0.032 3.929 3.960 0.001 0.000 0.264 2 G HA3 -0.032 3.929 3.960 0.001 0.000 0.264 2 G C -0.523 174.390 174.900 0.022 0.000 0.765 2 G CA 1.312 46.421 45.100 0.016 0.000 0.974 2 G HN 1.130 nan 8.290 nan 0.000 0.444 3 L N -0.224 121.016 121.223 0.028 0.000 2.457 3 L HA 0.360 4.701 4.340 0.001 0.000 0.266 3 L C 0.556 177.456 176.870 0.051 0.000 0.979 3 L CA -0.819 54.044 54.840 0.038 0.000 0.857 3 L CB 1.546 43.623 42.059 0.030 0.000 1.213 3 L HN 0.154 nan 8.230 nan 0.000 0.418 4 R N 3.841 124.390 120.500 0.081 0.000 2.370 4 R HA 0.113 4.454 4.340 0.001 0.000 0.309 4 R C -1.738 174.616 176.300 0.090 0.000 1.059 4 R CA -1.480 54.689 56.100 0.116 0.000 0.981 4 R CB 0.504 30.937 30.300 0.222 0.000 0.972 4 R HN 0.295 nan 8.270 nan 0.000 0.437 5 P HA -0.198 nan 4.420 nan 0.000 0.211 5 P C 0.983 178.249 177.300 -0.056 0.000 1.179 5 P CA 1.064 64.162 63.100 -0.005 0.000 0.910 5 P CB 0.140 31.830 31.700 -0.016 0.000 0.785 6 L N -2.820 118.326 121.223 -0.129 0.000 2.700 6 L HA -0.078 4.263 4.340 0.001 0.000 0.240 6 L C 0.820 177.266 176.870 -0.707 0.000 1.162 6 L CA 0.888 55.498 54.840 -0.384 0.000 0.874 6 L CB -0.276 41.507 42.059 -0.461 0.000 1.001 6 L HN -0.031 nan 8.230 nan 0.000 0.447 7 F N -2.390 117.560 119.950 -0.000 0.000 1.837 7 F HA 0.066 4.593 4.527 -0.000 0.000 0.229 7 F C 1.989 177.789 175.800 -0.000 0.000 1.246 7 F CA -0.322 57.678 58.000 -0.000 0.000 1.302 7 F CB -0.182 38.818 39.000 -0.000 0.000 1.918 7 F HN -0.289 nan 8.300 nan 0.000 0.224 8 E N 1.182 121.512 120.200 0.217 0.000 2.077 8 E HA -0.131 4.220 4.350 0.001 0.000 0.193 8 E C 1.879 178.520 176.600 0.069 0.000 0.989 8 E CA 1.350 57.818 56.400 0.113 0.000 0.800 8 E CB -0.131 29.618 29.700 0.082 0.000 0.746 8 E HN 0.088 nan 8.360 nan 0.000 0.452 9 K N 0.755 121.187 120.400 0.053 0.000 1.978 9 K HA -0.155 4.165 4.320 0.001 0.000 0.214 9 K C 2.051 178.659 176.600 0.014 0.000 1.049 9 K CA 1.275 57.577 56.287 0.024 0.000 0.939 9 K CB -0.574 31.933 32.500 0.010 0.000 0.721 9 K HN 0.069 nan 8.250 nan 0.000 0.441 10 K N 1.133 121.533 120.400 -0.001 0.000 2.442 10 K HA -0.148 4.172 4.320 0.001 0.000 0.199 10 K C -0.194 176.412 176.600 0.010 0.000 1.044 10 K CA 0.813 57.090 56.287 -0.016 0.000 0.941 10 K CB 0.158 32.617 32.500 -0.068 0.000 0.759 10 K HN 0.165 nan 8.250 nan 0.000 0.472 11 Q N -1.199 118.624 119.800 0.039 0.000 2.504 11 Q HA -0.139 4.202 4.340 0.001 0.000 0.274 11 Q C -1.073 174.968 176.000 0.068 0.000 1.103 11 Q CA 0.742 56.575 55.803 0.049 0.000 0.962 11 Q CB -2.515 26.240 28.738 0.029 0.000 1.322 11 Q HN 0.145 nan 8.270 nan 0.000 0.500 12 V N 0.874 120.858 119.914 0.117 0.000 2.628 12 V HA 0.316 4.437 4.120 0.001 0.000 0.306 12 V C 0.412 176.667 176.094 0.268 0.000 1.045 12 V CA -0.743 61.655 62.300 0.163 0.000 0.905 12 V CB 1.087 32.997 31.823 0.144 0.000 0.997 12 V HN -0.288 nan 8.190 nan 0.000 0.436 13 Q N 1.486 121.386 119.800 0.167 0.000 2.738 13 Q HA 0.289 4.630 4.340 0.001 0.000 0.197 13 Q C -0.335 175.675 176.000 0.018 0.000 1.012 13 Q CA -0.888 54.956 55.803 0.068 0.000 0.968 13 Q CB 0.603 29.351 28.738 0.017 0.000 1.590 13 Q HN 0.158 nan 8.270 nan 0.000 0.490 14 E N 0.000 120.198 120.200 -0.003 0.000 2.725 14 E HA 0.000 4.351 4.350 0.001 0.000 0.291 14 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 14 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 14 E HN 0.000 nan 8.360 nan 0.000 0.440