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 1hv2_1_B DATA FIRST_RESID 157 DATA SEQUENCE TLKERCLQVV RSLVK 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 157 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 157 T C 0.000 174.700 174.700 -0.000 0.000 1.109 157 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 157 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 158 L N 2.316 123.539 121.223 -0.000 0.000 2.013 158 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 158 L C 1.058 177.928 176.870 -0.000 0.000 1.073 158 L CA 3.532 58.372 54.840 -0.000 0.000 0.753 158 L CB -0.380 41.679 42.059 -0.000 0.000 0.890 158 L HN 0.192 8.422 8.230 -0.000 0.000 0.432 159 K N -2.149 118.251 120.400 -0.000 0.000 2.044 159 K HA -0.444 3.876 4.320 -0.000 0.000 0.210 159 K C 2.173 178.773 176.600 -0.000 0.000 1.049 159 K CA 3.743 60.030 56.287 -0.000 0.000 0.927 159 K CB -0.732 31.768 32.500 -0.000 0.000 0.713 159 K HN 0.324 8.574 8.250 -0.000 0.000 0.443 160 E N -0.673 119.527 120.200 -0.000 0.000 2.031 160 E HA -0.348 4.002 4.350 -0.000 0.000 0.193 160 E C 2.645 179.245 176.600 -0.000 0.000 0.994 160 E CA 3.184 59.584 56.400 -0.000 0.000 0.800 160 E CB -0.424 29.276 29.700 -0.000 0.000 0.752 160 E HN -0.739 7.499 8.360 -0.000 0.122 0.447 161 R N -0.985 119.515 120.500 -0.000 0.000 2.094 161 R HA -0.324 4.016 4.340 -0.000 0.000 0.239 161 R C 2.198 178.498 176.300 -0.000 0.000 1.137 161 R CA 2.816 58.916 56.100 -0.000 0.000 0.943 161 R CB -0.746 29.554 30.300 -0.000 0.000 0.850 161 R HN 0.419 8.689 8.270 -0.000 0.000 0.433 162 C N -0.237 119.063 119.300 -0.000 0.000 2.393 162 C HA -0.278 4.182 4.460 -0.000 0.000 0.276 162 C C 2.005 176.995 174.990 -0.000 0.000 1.215 162 C CA 4.117 63.135 59.018 -0.000 0.000 1.743 162 C CB -1.282 26.457 27.740 -0.000 0.000 2.044 162 C HN 0.228 8.458 8.230 -0.000 0.000 0.464 163 L N 0.183 121.406 121.223 -0.000 0.000 2.012 163 L HA -0.463 3.877 4.340 -0.000 0.000 0.210 163 L C 1.777 178.647 176.870 -0.000 0.000 1.073 163 L CA 3.522 58.362 54.840 -0.000 0.000 0.748 163 L CB -0.263 41.796 42.059 -0.000 0.000 0.891 163 L HN 0.407 8.526 8.230 -0.000 0.111 0.431 164 Q N -1.038 118.762 119.800 -0.000 0.000 2.061 164 Q HA -0.394 3.946 4.340 -0.000 0.000 0.204 164 Q C 2.855 178.855 176.000 -0.000 0.000 0.984 164 Q CA 3.471 59.274 55.803 -0.000 0.000 0.846 164 Q CB -0.087 28.651 28.738 -0.000 0.000 0.902 164 Q HN 0.278 8.441 8.270 -0.000 0.107 0.421 165 V N 0.715 120.629 119.914 -0.000 0.000 2.255 165 V HA -0.455 3.665 4.120 -0.000 0.000 0.247 165 V C 1.989 178.083 176.094 -0.000 0.000 1.051 165 V CA 4.204 66.504 62.300 -0.000 0.000 1.018 165 V CB -0.945 30.878 31.823 -0.000 0.000 0.641 165 V HN 0.305 8.495 8.190 -0.000 0.000 0.445 166 V N 0.250 120.164 119.914 -0.000 0.000 2.252 166 V HA -0.533 3.587 4.120 -0.000 0.000 0.249 166 V C 2.020 178.114 176.094 -0.000 0.000 1.056 166 V CA 4.524 66.824 62.300 -0.000 0.000 1.022 166 V CB -1.013 30.810 31.823 -0.000 0.000 0.641 166 V HN 0.401 8.591 8.190 -0.000 0.000 0.445 167 R N -0.216 120.284 120.500 -0.000 0.000 2.096 167 R HA -0.497 3.843 4.340 -0.000 0.000 0.240 167 R C 2.266 178.566 176.300 -0.000 0.000 1.139 167 R CA 4.261 60.361 56.100 -0.000 0.000 0.952 167 R CB -0.191 30.109 30.300 -0.000 0.000 0.854 167 R HN 0.583 8.742 8.270 -0.000 0.111 0.436 168 S N -0.380 115.320 115.700 -0.000 0.000 2.370 168 S HA -0.311 4.159 4.470 -0.000 0.000 0.226 168 S C 2.438 177.038 174.600 -0.000 0.000 1.033 168 S CA 3.885 62.085 58.200 -0.000 0.000 1.011 168 S CB -0.301 62.899 63.200 -0.000 0.000 0.852 168 S HN 0.078 8.281 8.310 -0.000 0.108 0.457 169 L N 0.744 121.967 121.223 -0.000 0.000 2.017 169 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 169 L C 1.238 178.108 176.870 -0.000 0.000 1.073 169 L CA 2.670 57.510 54.840 -0.000 0.000 0.745 169 L CB 0.131 42.190 42.059 -0.000 0.000 0.894 169 L HN -0.025 8.131 8.230 -0.000 0.075 0.432 170 V N -1.260 118.654 119.914 -0.000 0.000 2.343 170 V HA -0.435 3.685 4.120 -0.000 0.000 0.247 170 V C 0.792 176.886 176.094 -0.000 0.000 1.051 170 V CA 2.271 64.571 62.300 -0.000 0.000 1.036 170 V CB 0.281 32.104 31.823 -0.000 0.000 0.654 170 V HN 0.038 8.228 8.190 -0.000 0.000 0.451 171 K N 0.000 120.400 120.400 -0.000 0.000 2.780 171 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 171 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 171 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 171 K HN 0.000 8.143 8.250 -0.000 0.107 0.543