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 2wru_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.847 174.900 -0.088 0.000 0.946 1 G CA 0.000 45.130 45.100 0.050 0.000 0.502 2 I N 0.417 120.702 120.570 -0.474 0.000 2.335 2 I HA -0.152 4.018 4.170 0.000 0.000 0.251 2 I C 2.481 178.419 176.117 -0.298 0.000 1.129 2 I CA 1.511 62.355 61.300 -0.761 0.000 1.402 2 I CB -0.063 37.285 38.000 -1.087 0.000 1.069 2 I HN 0.224 nan 8.210 nan 0.000 0.424 3 V N 0.678 120.480 119.914 -0.188 0.000 2.307 3 V HA -0.296 3.824 4.120 0.000 0.000 0.245 3 V C 2.393 178.450 176.094 -0.062 0.000 1.045 3 V CA 2.258 64.495 62.300 -0.105 0.000 1.024 3 V CB -0.759 31.019 31.823 -0.075 0.000 0.651 3 V HN 0.507 nan 8.190 nan 0.000 0.449 4 E N -0.152 120.021 120.200 -0.044 0.000 2.085 4 E HA -0.281 4.069 4.350 0.000 0.000 0.194 4 E C 2.296 178.898 176.600 0.002 0.000 0.994 4 E CA 1.628 58.020 56.400 -0.012 0.000 0.801 4 E CB -0.070 29.633 29.700 0.006 0.000 0.743 4 E HN 0.670 nan 8.360 nan 0.000 0.453 5 Q N -0.961 118.845 119.800 0.010 0.000 2.123 5 Q HA -0.092 4.248 4.340 0.000 0.000 0.199 5 Q C 2.086 178.105 176.000 0.032 0.000 0.966 5 Q CA 1.434 57.266 55.803 0.048 0.000 0.845 5 Q CB 0.256 29.072 28.738 0.131 0.000 0.907 5 Q HN 0.407 nan 8.270 nan 0.000 0.439 6 c N -1.999 116.596 118.600 -0.008 0.000 2.964 6 c HA 0.160 4.730 4.570 0.000 0.000 0.358 6 c C 2.499 176.579 174.090 -0.017 0.000 1.289 6 c CA -0.692 55.632 56.329 -0.008 0.000 1.856 6 c CB -0.353 42.139 42.510 -0.030 0.000 2.488 6 c HN 0.672 nan 8.230 nan 0.000 0.604 7 C N 0.612 119.895 119.300 -0.029 0.000 2.480 7 C HA 0.048 4.508 4.460 0.000 0.000 0.304 7 C C 2.854 177.836 174.990 -0.014 0.000 1.399 7 C CA 1.581 60.585 59.018 -0.024 0.000 1.900 7 C CB -1.023 26.696 27.740 -0.035 0.000 2.194 7 C HN 0.567 nan 8.230 nan 0.000 0.550 8 T N 0.939 115.485 114.554 -0.013 0.000 2.701 8 T HA 0.028 4.378 4.350 0.000 0.000 0.263 8 T C 1.120 175.821 174.700 0.001 0.000 1.040 8 T CA 1.445 63.542 62.100 -0.005 0.000 1.147 8 T CB -0.245 68.620 68.868 -0.005 0.000 0.865 8 T HN 0.528 nan 8.240 nan 0.000 0.426 9 S N -0.211 115.492 115.700 0.006 0.000 2.666 9 S HA 0.602 5.072 4.470 0.000 0.000 0.279 9 S C -0.073 174.536 174.600 0.015 0.000 1.149 9 S CA -0.694 57.514 58.200 0.013 0.000 1.020 9 S CB 0.624 63.837 63.200 0.021 0.000 1.127 9 S HN 0.208 nan 8.310 nan 0.000 0.537 10 I N 1.278 121.861 120.570 0.021 0.000 2.404 10 I HA 0.388 4.558 4.170 0.000 0.000 0.293 10 I C -0.202 175.938 176.117 0.038 0.000 0.992 10 I CA -0.530 60.784 61.300 0.024 0.000 1.149 10 I CB 1.089 39.102 38.000 0.020 0.000 1.315 10 I HN 0.664 nan 8.210 nan 0.000 0.446 11 c N 3.082 121.709 118.600 0.046 0.000 2.529 11 c HA 0.849 5.419 4.570 0.000 0.000 0.329 11 c C 0.607 174.739 174.090 0.071 0.000 1.194 11 c CA -0.717 55.654 56.329 0.070 0.000 1.779 11 c CB 1.000 43.566 42.510 0.093 0.000 2.322 11 c HN 0.834 nan 8.230 nan 0.000 0.500 12 S N 1.761 117.516 115.700 0.090 0.000 2.645 12 S HA 0.365 4.835 4.470 0.000 0.000 0.266 12 S C 0.766 175.428 174.600 0.103 0.000 1.258 12 S CA -0.369 57.887 58.200 0.092 0.000 0.990 12 S CB 0.683 63.948 63.200 0.108 0.000 0.967 12 S HN 1.239 nan 8.310 nan 0.000 0.556 13 L N 0.772 122.052 121.223 0.094 0.000 2.042 13 L HA -0.040 4.300 4.340 0.000 0.000 0.210 13 L C 2.197 179.124 176.870 0.095 0.000 1.076 13 L CA 1.964 56.854 54.840 0.083 0.000 0.749 13 L CB -1.396 40.706 42.059 0.071 0.000 0.893 13 L HN 0.890 nan 8.230 nan 0.000 0.432 14 Y N 0.117 120.426 120.300 0.014 0.000 2.128 14 Y HA -0.333 4.217 4.550 0.000 0.000 0.284 14 Y C 2.600 178.498 175.900 -0.003 0.000 1.154 14 Y CA 2.330 60.431 58.100 0.002 0.000 1.149 14 Y CB -0.240 38.217 38.460 -0.004 0.000 0.976 14 Y HN 0.372 nan 8.280 nan 0.000 0.505 15 Q N -0.658 119.219 119.800 0.129 0.000 2.084 15 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 15 Q C 2.196 178.217 176.000 0.036 0.000 0.978 15 Q CA 1.600 57.435 55.803 0.053 0.000 0.844 15 Q CB -0.314 28.521 28.738 0.161 0.000 0.898 15 Q HN 0.489 nan 8.270 nan 0.000 0.426 16 L N 1.208 122.488 121.223 0.094 0.000 2.056 16 L HA -0.160 4.180 4.340 0.000 0.000 0.207 16 L C 1.760 178.676 176.870 0.076 0.000 1.078 16 L CA 1.807 56.736 54.840 0.149 0.000 0.749 16 L CB -0.221 41.894 42.059 0.094 0.000 0.901 16 L HN 0.143 nan 8.230 nan 0.000 0.433 17 E N -0.751 119.426 120.200 -0.038 0.000 2.204 17 E HA -0.170 4.180 4.350 0.000 0.000 0.194 17 E C 1.439 177.943 176.600 -0.161 0.000 0.989 17 E CA 0.765 57.114 56.400 -0.084 0.000 0.824 17 E CB -0.126 29.508 29.700 -0.110 0.000 0.756 17 E HN 0.516 nan 8.360 nan 0.000 0.477 18 N N -0.087 118.437 118.700 -0.294 0.000 2.550 18 N HA -0.094 4.646 4.740 0.000 0.000 0.186 18 N C 0.564 175.833 175.510 -0.402 0.000 1.110 18 N CA 0.791 53.607 53.050 -0.390 0.000 0.912 18 N CB 0.055 38.225 38.487 -0.529 0.000 0.968 18 N HN 0.344 nan 8.380 nan 0.000 0.448 19 Y N -0.474 119.779 120.300 -0.079 0.000 2.457 19 Y HA 0.192 4.742 4.550 -0.000 0.000 0.263 19 Y C 0.994 176.869 175.900 -0.042 0.000 1.164 19 Y CA -0.643 57.427 58.100 -0.049 0.000 1.274 19 Y CB 0.259 38.697 38.460 -0.036 0.000 1.097 19 Y HN -0.100 nan 8.280 nan 0.000 0.523 20 C N 1.684 121.016 119.300 0.053 0.000 2.657 20 C HA 0.124 4.584 4.460 0.000 0.000 0.404 20 C C 0.899 175.895 174.990 0.009 0.000 1.291 20 C CA -0.724 58.310 59.018 0.026 0.000 2.218 20 C CB -0.590 27.148 27.740 -0.004 0.000 2.687 20 C HN 0.735 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.707 118.700 0.011 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.052 53.050 0.004 0.000 0.885 21 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667