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 1qxq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ILKKWPWWPW RRK 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 I HA 0.000 4.156 4.170 -0.023 0.000 0.288 1 I C 0.000 176.100 176.117 -0.028 0.000 1.063 1 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 1 I CB 0.000 37.985 38.000 -0.024 0.000 1.214 2 L N 3.056 124.261 121.223 -0.029 0.000 2.794 2 L HA -0.145 4.175 4.340 -0.033 0.000 0.613 2 L C -1.581 175.272 176.870 -0.029 0.000 1.002 2 L CA 0.724 55.546 54.840 -0.031 0.000 1.323 2 L CB 0.340 42.378 42.059 -0.036 0.000 1.787 2 L HN 0.183 8.396 8.230 -0.028 0.000 0.859 3 K N 2.751 123.137 120.400 -0.023 0.000 3.062 3 K HA 0.064 4.357 4.320 -0.045 0.000 0.214 3 K C -1.555 175.031 176.600 -0.025 0.000 1.349 3 K CA -0.824 55.440 56.287 -0.039 0.000 0.805 3 K CB 0.775 33.243 32.500 -0.053 0.000 1.242 3 K HN -0.118 8.123 8.250 -0.015 0.000 0.527 4 K N 2.078 122.496 120.400 0.029 0.000 2.954 4 K HA 0.199 4.571 4.320 0.087 0.000 0.171 4 K C -1.119 175.656 176.600 0.292 0.000 1.079 4 K CA 0.190 56.547 56.287 0.117 0.000 0.908 4 K CB 0.121 32.690 32.500 0.115 0.000 1.142 4 K HN -0.063 8.211 8.250 0.040 0.000 0.613 5 W N -0.532 120.840 121.300 0.119 0.000 3.118 5 W HA -0.196 4.580 4.660 0.194 0.000 0.444 5 W C -1.843 174.826 176.519 0.251 0.000 1.843 5 W CA -1.045 56.421 57.345 0.202 0.000 0.467 5 W CB -0.084 29.507 29.460 0.217 0.000 2.860 5 W HN -0.188 7.916 8.180 -0.128 0.000 0.433 6 P HA 0.000 4.589 4.420 0.281 0.000 0.256 6 P C -2.453 175.049 177.300 0.337 0.000 1.688 6 P CA -0.070 63.209 63.100 0.298 0.000 1.162 6 P CB -0.894 30.888 31.700 0.137 0.000 1.870 7 W N 2.113 123.618 121.300 0.342 0.000 1.689 7 W HA 0.146 4.949 4.660 0.238 0.000 0.294 7 W C -1.205 175.532 176.519 0.363 0.000 0.824 7 W CA -0.569 56.950 57.345 0.290 0.000 2.398 7 W CB 0.575 30.169 29.460 0.223 0.000 2.375 7 W HN -0.367 8.175 8.180 0.640 0.023 0.478 8 W N 3.149 124.594 121.300 0.241 0.000 2.318 8 W HA 0.181 5.039 4.660 0.330 0.000 0.315 8 W C -2.318 174.318 176.519 0.195 0.000 1.033 8 W CA -3.021 54.479 57.345 0.259 0.000 1.275 8 W CB 1.915 31.506 29.460 0.218 0.000 1.250 8 W HN -0.326 8.130 8.180 0.459 0.000 0.421 9 P HA 0.113 4.500 4.420 -0.055 0.000 0.244 9 P C -1.760 175.428 177.300 -0.187 0.000 1.632 9 P CA 0.331 63.358 63.100 -0.123 0.000 0.944 9 P CB 0.277 31.872 31.700 -0.175 0.000 1.569 10 W N 0.302 121.485 121.300 -0.195 0.000 3.434 10 W HA 0.119 4.734 4.660 -0.076 0.000 0.238 10 W C -0.187 176.417 176.519 0.142 0.000 0.910 10 W CA 0.952 58.279 57.345 -0.030 0.000 2.222 10 W CB 0.941 30.416 29.460 0.025 0.000 1.131 10 W HN -0.362 7.801 8.180 0.168 0.118 0.636 11 R N -1.032 119.823 120.500 0.592 0.000 2.835 11 R HA 0.268 4.761 4.340 0.255 0.000 0.290 11 R C -1.407 175.048 176.300 0.259 0.000 1.410 11 R CA -0.825 55.481 56.100 0.344 0.000 1.590 11 R CB -0.878 29.608 30.300 0.310 0.000 1.288 11 R HN -0.344 8.470 8.270 0.907 0.000 0.637 12 R N 3.153 123.775 120.500 0.203 0.000 2.606 12 R HA -0.150 4.287 4.340 0.162 0.000 0.276 12 R C -0.136 176.214 176.300 0.083 0.000 1.416 12 R CA 0.427 56.607 56.100 0.133 0.000 1.064 12 R CB -1.177 29.167 30.300 0.073 0.000 1.117 12 R HN 0.096 8.476 8.270 0.183 0.000 0.543 13 K N 0.000 120.447 120.400 0.079 0.000 0.000 13 K HA 0.000 4.347 4.320 0.044 0.000 0.000 13 K CA 0.000 56.316 56.287 0.049 0.000 0.000 13 K CB 0.000 32.518 32.500 0.031 0.000 0.000 13 K HN 0.000 8.294 8.250 0.095 0.013 0.000