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 1evr_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 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.125 45.100 0.041 0.000 0.502 2 I N -0.008 120.504 120.570 -0.096 0.000 2.286 2 I HA -0.090 4.080 4.170 0.000 0.000 0.248 2 I C 2.463 178.482 176.117 -0.163 0.000 1.115 2 I CA 1.927 63.047 61.300 -0.300 0.000 1.392 2 I CB 0.100 37.679 38.000 -0.701 0.000 1.065 2 I HN 0.351 nan 8.210 nan 0.000 0.418 3 V N 0.738 120.587 119.914 -0.109 0.000 2.358 3 V HA -0.263 3.857 4.120 0.000 0.000 0.246 3 V C 2.254 178.326 176.094 -0.038 0.000 1.047 3 V CA 2.223 64.481 62.300 -0.070 0.000 1.035 3 V CB -0.389 31.402 31.823 -0.054 0.000 0.658 3 V HN 0.456 nan 8.190 nan 0.000 0.452 4 E N -0.006 120.182 120.200 -0.021 0.000 2.077 4 E HA -0.231 4.119 4.350 0.000 0.000 0.193 4 E C 2.213 178.815 176.600 0.003 0.000 0.989 4 E CA 1.863 58.260 56.400 -0.004 0.000 0.800 4 E CB -0.370 29.334 29.700 0.006 0.000 0.746 4 E HN 0.740 nan 8.360 nan 0.000 0.452 5 Q N -0.810 118.997 119.800 0.012 0.000 2.137 5 Q HA -0.059 4.281 4.340 0.000 0.000 0.198 5 Q C 1.167 177.178 176.000 0.019 0.000 0.960 5 Q CA 1.279 57.101 55.803 0.031 0.000 0.847 5 Q CB 0.129 28.916 28.738 0.080 0.000 0.915 5 Q HN 0.356 nan 8.270 nan 0.000 0.448 6 c N -0.963 117.631 118.600 -0.010 0.000 3.070 6 c HA 0.245 4.815 4.570 0.000 0.000 0.280 6 c C 1.965 176.043 174.090 -0.019 0.000 1.264 6 c CA -0.586 55.734 56.329 -0.014 0.000 1.690 6 c CB -0.475 42.012 42.510 -0.039 0.000 2.049 6 c HN 0.580 nan 8.230 nan 0.000 0.636 7 C N 1.107 120.394 119.300 -0.022 0.000 2.912 7 C HA 0.055 4.515 4.460 0.000 0.000 0.274 7 C C 2.614 177.598 174.990 -0.010 0.000 1.248 7 C CA 1.063 60.070 59.018 -0.019 0.000 1.694 7 C CB -1.413 26.313 27.740 -0.024 0.000 2.024 7 C HN 0.796 nan 8.230 nan 0.000 0.605 8 T N -1.747 112.804 114.554 -0.005 0.000 3.040 8 T HA 0.121 4.471 4.350 0.000 0.000 0.252 8 T C 0.624 175.326 174.700 0.002 0.000 1.064 8 T CA 0.806 62.906 62.100 -0.001 0.000 1.110 8 T CB -0.011 68.858 68.868 0.002 0.000 0.921 8 T HN 0.482 nan 8.240 nan 0.000 0.480 9 S N 0.235 115.937 115.700 0.004 0.000 2.588 9 S HA 0.660 5.130 4.470 0.000 0.000 0.275 9 S C -0.861 173.743 174.600 0.008 0.000 1.130 9 S CA -1.200 57.004 58.200 0.007 0.000 0.855 9 S CB 1.141 64.347 63.200 0.010 0.000 1.116 9 S HN 0.321 nan 8.310 nan 0.000 0.472 10 I N 1.704 122.279 120.570 0.008 0.000 2.471 10 I HA 0.202 4.372 4.170 0.000 0.000 0.286 10 I C -0.066 176.061 176.117 0.017 0.000 1.079 10 I CA -0.473 60.832 61.300 0.009 0.000 1.398 10 I CB 0.131 38.136 38.000 0.007 0.000 1.403 10 I HN 0.575 nan 8.210 nan 0.000 0.530 11 c N 5.493 124.105 118.600 0.021 0.000 2.369 11 c HA 0.340 4.910 4.570 0.000 0.000 0.358 11 c C 1.011 175.121 174.090 0.032 0.000 1.274 11 c CA -0.616 55.735 56.329 0.036 0.000 1.935 11 c CB 0.444 42.988 42.510 0.056 0.000 2.431 11 c HN 0.889 nan 8.230 nan 0.000 0.545 12 S N 3.337 119.056 115.700 0.033 0.000 2.624 12 S HA 0.336 4.806 4.470 0.000 0.000 0.263 12 S C 0.979 175.599 174.600 0.034 0.000 1.287 12 S CA -0.634 57.582 58.200 0.026 0.000 0.990 12 S CB 0.373 63.586 63.200 0.021 0.000 0.950 12 S HN 0.639 nan 8.310 nan 0.000 0.561 13 L N 0.365 121.605 121.223 0.027 0.000 2.191 13 L HA -0.094 4.246 4.340 0.000 0.000 0.212 13 L C 3.174 180.063 176.870 0.033 0.000 1.103 13 L CA 2.165 57.024 54.840 0.031 0.000 0.769 13 L CB -1.431 40.641 42.059 0.022 0.000 0.908 13 L HN 0.938 nan 8.230 nan 0.000 0.438 14 Y N 0.139 120.454 120.300 0.025 0.000 2.145 14 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 14 Y C 2.508 178.422 175.900 0.022 0.000 1.145 14 Y CA 2.022 60.133 58.100 0.018 0.000 1.148 14 Y CB -0.939 37.527 38.460 0.011 0.000 0.981 14 Y HN 0.265 nan 8.280 nan 0.000 0.507 15 Q N -0.401 119.421 119.800 0.036 0.000 2.124 15 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 15 Q C 2.326 178.390 176.000 0.107 0.000 0.977 15 Q CA 1.459 57.293 55.803 0.053 0.000 0.850 15 Q CB -0.170 28.611 28.738 0.072 0.000 0.901 15 Q HN 0.773 nan 8.270 nan 0.000 0.429 16 L N 0.510 121.814 121.223 0.134 0.000 2.131 16 L HA -0.174 4.166 4.340 0.000 0.000 0.210 16 L C 2.244 179.227 176.870 0.187 0.000 1.092 16 L CA 0.908 55.879 54.840 0.219 0.000 0.759 16 L CB -0.335 41.797 42.059 0.123 0.000 0.903 16 L HN 0.303 nan 8.230 nan 0.000 0.435 17 E N 0.546 120.794 120.200 0.080 0.000 2.267 17 E HA -0.231 4.119 4.350 0.000 0.000 0.197 17 E C 1.558 178.155 176.600 -0.007 0.000 0.998 17 E CA 0.951 57.375 56.400 0.040 0.000 0.830 17 E CB 0.076 29.785 29.700 0.015 0.000 0.751 17 E HN 0.502 nan 8.360 nan 0.000 0.491 18 N N -0.815 117.833 118.700 -0.086 0.000 2.381 18 N HA -0.137 4.603 4.740 0.000 0.000 0.182 18 N C 0.452 175.761 175.510 -0.336 0.000 1.025 18 N CA 0.839 53.735 53.050 -0.256 0.000 0.888 18 N CB 0.021 38.256 38.487 -0.419 0.000 0.965 18 N HN 0.263 nan 8.380 nan 0.000 0.438 19 Y N -0.451 119.849 120.300 -0.000 0.000 2.466 19 Y HA 0.268 4.818 4.550 -0.000 0.000 0.272 19 Y C 0.546 176.446 175.900 -0.000 0.000 1.169 19 Y CA -0.816 57.284 58.100 -0.000 0.000 1.285 19 Y CB -0.256 38.204 38.460 -0.000 0.000 1.078 19 Y HN -0.048 nan 8.280 nan 0.000 0.523 20 C N 2.243 121.599 119.300 0.094 0.000 2.604 20 C HA 0.193 4.653 4.460 0.000 0.000 0.396 20 C C 0.878 175.889 174.990 0.034 0.000 1.282 20 C CA -0.895 58.160 59.018 0.060 0.000 2.292 20 C CB -0.563 27.199 27.740 0.038 0.000 2.633 20 C HN 0.591 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.718 118.700 0.030 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.061 53.050 0.018 0.000 0.885 21 N CB 0.000 38.500 38.487 0.022 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667