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 2jn5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVFMKGLSK AK 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 M HA 0.000 4.510 4.480 0.049 0.000 0.227 1 M C 0.000 176.356 176.300 0.094 0.000 1.140 1 M CA 0.000 55.368 55.300 0.114 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 D N 1.552 121.839 120.400 -0.189 0.000 2.527 2 D HA 0.320 4.944 4.640 -0.026 0.000 0.242 2 D C -1.317 174.790 176.300 -0.322 0.000 1.285 2 D CA 0.480 54.384 54.000 -0.160 0.000 0.886 2 D CB 0.926 41.712 40.800 -0.024 0.000 1.402 2 D HN 0.189 8.409 8.370 -0.250 0.000 0.528 3 V N 0.020 119.541 119.914 -0.655 0.000 3.289 3 V HA 0.118 4.093 4.120 -0.241 0.000 0.262 3 V C -1.137 174.747 176.094 -0.351 0.000 1.707 3 V CA 0.874 62.907 62.300 -0.445 0.000 1.024 3 V CB 0.999 32.570 31.823 -0.419 0.000 0.871 3 V HN -0.358 7.076 8.190 -1.261 0.000 0.397 4 F N -0.982 118.968 119.950 -0.000 0.000 2.051 4 F HA -0.113 4.414 4.527 -0.000 0.000 0.296 4 F C 0.477 176.277 175.800 -0.000 0.000 1.122 4 F CA 1.597 59.597 58.000 -0.000 0.000 1.201 4 F CB -0.985 38.015 39.000 -0.000 0.000 0.978 4 F HN -0.599 6.754 8.300 -1.579 0.000 0.472 5 M N -0.467 119.294 119.600 0.268 0.000 2.242 5 M HA 0.079 4.630 4.480 0.119 0.000 0.344 5 M C 0.474 176.815 176.300 0.068 0.000 1.140 5 M CA -0.577 54.808 55.300 0.140 0.000 1.160 5 M CB 0.412 33.093 32.600 0.136 0.000 1.491 5 M HN -0.509 8.033 8.290 0.421 0.000 0.459 6 K N -0.004 120.423 120.400 0.046 0.000 2.487 6 K HA -0.054 4.274 4.320 0.013 0.000 0.192 6 K C 0.036 176.648 176.600 0.019 0.000 1.027 6 K CA 0.039 56.340 56.287 0.023 0.000 1.054 6 K CB 0.268 32.779 32.500 0.019 0.000 0.824 6 K HN 0.203 8.483 8.250 0.050 0.000 0.510 7 G N -0.924 107.894 108.800 0.029 0.000 2.460 7 G HA2 0.064 4.034 3.960 0.016 0.000 0.299 7 G HA3 0.064 4.036 3.960 0.020 0.000 0.299 7 G C -1.574 173.346 174.900 0.033 0.000 1.592 7 G CA 0.096 45.211 45.100 0.024 0.000 1.008 7 G HN -0.394 7.830 8.290 0.043 0.092 0.513 8 L N -1.624 119.619 121.223 0.033 0.000 2.481 8 L HA 0.427 4.789 4.340 0.037 0.000 0.253 8 L C -0.421 176.468 176.870 0.032 0.000 1.071 8 L CA 1.263 56.129 54.840 0.042 0.000 1.189 8 L CB 0.687 42.792 42.059 0.076 0.000 2.356 8 L HN -0.164 8.081 8.230 0.024 0.000 0.545 9 S N -1.159 114.553 115.700 0.021 0.000 2.138 9 S HA -0.093 4.383 4.470 0.010 0.000 0.214 9 S C -1.255 173.343 174.600 -0.005 0.000 0.829 9 S CA 0.883 59.089 58.200 0.011 0.000 1.385 9 S CB 1.241 64.451 63.200 0.018 0.000 0.905 9 S HN -0.324 7.996 8.310 0.017 0.000 0.374 10 K N -1.645 118.744 120.400 -0.018 0.000 4.856 10 K HA -0.313 4.151 4.320 -0.059 -0.180 0.306 10 K C -0.743 175.836 176.600 -0.035 0.000 0.895 10 K CA 1.008 57.273 56.287 -0.037 0.000 0.963 10 K CB -2.857 29.627 32.500 -0.027 0.000 1.737 10 K HN -0.117 8.124 8.250 -0.013 0.000 0.424 11 A N -0.492 122.301 122.820 -0.045 0.000 2.303 11 A HA -0.012 4.293 4.320 -0.026 0.000 0.217 11 A C 0.061 177.618 177.584 -0.045 0.000 1.205 11 A CA 0.073 52.088 52.037 -0.036 0.000 0.875 11 A CB 0.920 19.904 19.000 -0.026 0.000 0.910 11 A HN 0.059 8.171 8.150 -0.062 0.000 0.501 12 K N 0.000 120.360 120.400 -0.067 0.000 2.780 12 K HA 0.000 4.284 4.320 -0.060 0.000 0.191 12 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 12 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 12 K HN 0.000 8.153 8.250 -0.081 0.049 0.543