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 1ppe_1_I DATA FIRST_RESID 1 DATA SEQUENCE RVcPRILMEc KKDSDcLAEc VcLEHGYcG 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.304 176.300 0.006 0.000 0.893 1 R CA 0.000 56.104 56.100 0.006 0.000 0.921 1 R CB 0.000 30.304 30.300 0.007 0.000 0.687 2 V N 1.348 121.266 119.914 0.006 0.000 2.338 2 V HA 0.205 4.323 4.120 -0.004 0.000 0.255 2 V C -0.082 176.016 176.094 0.008 0.000 1.082 2 V CA -0.407 61.897 62.300 0.006 0.000 0.951 2 V CB 0.633 32.459 31.823 0.005 0.000 1.102 2 V HN 0.767 8.957 8.190 -0.000 0.000 0.489 3 c N 9.180 127.785 118.600 0.009 0.000 2.321 3 c HA 0.646 5.214 4.570 -0.004 0.000 0.323 3 c C -1.944 172.153 174.090 0.011 0.000 1.191 3 c CA -1.939 54.398 56.329 0.012 0.000 1.455 3 c CB 0.750 43.269 42.510 0.014 0.000 2.083 3 c HN 0.772 9.002 8.230 -0.000 0.000 0.442 4 P HA 0.144 4.564 4.420 -0.000 0.000 0.267 4 P C -0.155 177.151 177.300 0.010 0.000 1.200 4 P CA 0.213 63.319 63.100 0.010 0.000 0.772 4 P CB 0.528 32.234 31.700 0.010 0.000 0.855 5 R N 1.300 121.803 120.500 0.006 0.000 2.547 5 R HA 0.289 4.627 4.340 -0.004 0.000 0.258 5 R C 0.806 177.106 176.300 0.001 0.000 1.115 5 R CA -0.331 55.770 56.100 0.002 0.000 1.152 5 R CB -0.527 29.771 30.300 -0.003 0.000 1.221 5 R HN 0.524 8.794 8.270 -0.000 0.000 0.539 6 I N 0.980 121.555 120.570 0.008 0.000 2.581 6 I HA 0.086 4.253 4.170 -0.004 0.000 0.288 6 I C -0.402 175.724 176.117 0.015 0.000 1.047 6 I CA -0.853 60.453 61.300 0.010 0.000 1.374 6 I CB 0.774 38.784 38.000 0.018 0.000 1.423 6 I HN -0.012 8.198 8.210 -0.000 0.000 0.549 7 L N 8.609 129.837 121.223 0.007 0.000 2.283 7 L HA 0.402 4.740 4.340 -0.004 0.000 0.287 7 L C -0.628 176.293 176.870 0.084 0.000 1.073 7 L CA 0.446 55.292 54.840 0.009 0.000 0.822 7 L CB 0.518 42.548 42.059 -0.048 0.000 1.186 7 L HN 0.693 8.923 8.230 -0.000 0.000 0.436 8 M N 4.154 123.847 119.600 0.155 0.000 2.213 8 M HA 0.410 4.887 4.480 -0.004 0.000 0.286 8 M C -0.677 175.756 176.300 0.221 0.000 1.008 8 M CA -0.456 54.938 55.300 0.155 0.000 0.937 8 M CB 1.502 34.154 32.600 0.087 0.000 1.600 8 M HN 0.608 8.898 8.290 -0.000 0.000 0.450 9 E N 2.965 123.258 120.200 0.156 0.000 2.415 9 E HA 0.304 4.652 4.350 -0.004 0.000 0.262 9 E C -0.793 175.780 176.600 -0.045 0.000 1.038 9 E CA 0.124 56.500 56.400 -0.040 0.000 0.921 9 E CB 0.665 30.323 29.700 -0.070 0.000 0.950 9 E HN 0.787 9.147 8.360 -0.000 0.000 0.438 10 c N 0.276 118.815 118.600 -0.103 0.000 3.323 10 c HA 0.522 5.090 4.570 -0.004 0.000 0.324 10 c C 0.500 174.546 174.090 -0.074 0.000 1.428 10 c CA -0.781 55.515 56.329 -0.055 0.000 1.368 10 c CB 1.439 43.938 42.510 -0.019 0.000 1.731 10 c HN 0.820 9.050 8.230 -0.000 0.000 0.455 11 K N 0.097 120.467 120.400 -0.049 0.000 2.474 11 K HA 0.219 4.537 4.320 -0.004 0.000 0.202 11 K C 0.188 176.767 176.600 -0.035 0.000 1.248 11 K CA 0.266 56.524 56.287 -0.048 0.000 0.946 11 K CB 0.477 32.952 32.500 -0.040 0.000 1.102 11 K HN 0.783 9.033 8.250 -0.000 0.000 0.541 12 K N 0.086 120.471 120.400 -0.025 0.000 2.444 12 K HA 0.286 4.603 4.320 -0.004 0.000 0.252 12 K C -0.550 176.043 176.600 -0.011 0.000 0.993 12 K CA -0.641 55.635 56.287 -0.019 0.000 0.847 12 K CB 1.409 33.900 32.500 -0.015 0.000 1.340 12 K HN -0.332 7.918 8.250 -0.000 0.000 0.446 13 D N 1.197 121.592 120.400 -0.008 0.000 2.149 13 D HA -0.205 4.433 4.640 -0.004 0.000 0.194 13 D C 1.749 178.049 176.300 0.000 0.000 1.001 13 D CA 2.431 56.430 54.000 -0.002 0.000 0.849 13 D CB -0.228 40.571 40.800 -0.002 0.000 0.939 13 D HN 0.690 9.060 8.370 -0.000 0.000 0.449 14 S N 0.199 115.898 115.700 -0.002 0.000 2.474 14 S HA -0.129 4.338 4.470 -0.004 0.000 0.235 14 S C 1.293 175.894 174.600 0.001 0.000 0.997 14 S CA 0.760 58.960 58.200 -0.000 0.000 0.949 14 S CB -0.007 63.191 63.200 -0.002 0.000 0.766 14 S HN 0.017 8.327 8.310 -0.000 0.000 0.517 15 D N 0.996 121.396 120.400 -0.001 0.000 2.264 15 D HA 0.097 4.735 4.640 -0.004 0.000 0.208 15 D C 0.703 177.008 176.300 0.009 0.000 0.966 15 D CA 0.295 54.296 54.000 0.001 0.000 0.864 15 D CB -0.439 40.359 40.800 -0.004 0.000 0.933 15 D HN 0.426 8.796 8.370 -0.000 0.000 0.499 16 c N 0.395 119.002 118.600 0.011 0.000 2.403 16 c HA 0.397 4.965 4.570 -0.004 0.000 0.361 16 c C 0.890 174.989 174.090 0.016 0.000 1.274 16 c CA -0.984 55.356 56.329 0.018 0.000 2.433 16 c CB 0.650 43.173 42.510 0.022 0.000 2.323 16 c HN 0.146 8.376 8.230 -0.000 0.000 0.614 17 L N 1.758 122.993 121.223 0.019 0.000 2.418 17 L HA 0.500 4.838 4.340 -0.004 0.000 0.265 17 L C 1.043 177.921 176.870 0.013 0.000 1.143 17 L CA 0.472 55.321 54.840 0.015 0.000 0.809 17 L CB 0.143 42.212 42.059 0.016 0.000 1.124 17 L HN 1.074 9.304 8.230 -0.000 0.000 0.456 18 A N 2.962 125.788 122.820 0.010 0.000 5.382 18 A HA -0.304 4.014 4.320 -0.004 0.000 0.307 18 A C 0.639 178.228 177.584 0.009 0.000 1.937 18 A CA 1.479 53.522 52.037 0.009 0.000 0.715 18 A CB -1.038 17.967 19.000 0.009 0.000 1.293 18 A HN 0.829 8.979 8.150 -0.000 0.000 0.374 19 E N -0.676 119.530 120.200 0.009 0.000 2.651 19 E HA 0.414 4.762 4.350 -0.004 0.000 0.213 19 E C -0.460 176.147 176.600 0.011 0.000 1.028 19 E CA -0.135 56.270 56.400 0.009 0.000 1.183 19 E CB 0.271 29.976 29.700 0.007 0.000 1.188 19 E HN 0.654 9.014 8.360 -0.000 0.000 0.444 20 c N 0.807 119.416 118.600 0.014 0.000 2.595 20 c HA 0.438 5.006 4.570 -0.004 0.000 0.384 20 c C 0.817 174.917 174.090 0.018 0.000 1.289 20 c CA -0.944 55.396 56.329 0.019 0.000 2.372 20 c CB -0.020 42.505 42.510 0.025 0.000 2.593 20 c HN 0.351 8.581 8.230 -0.000 0.000 0.639 21 V N -0.060 119.866 119.914 0.021 0.000 3.113 21 V HA 0.655 4.772 4.120 -0.004 0.000 0.316 21 V C -0.313 175.795 176.094 0.023 0.000 1.125 21 V CA -0.892 61.418 62.300 0.017 0.000 1.026 21 V CB 1.199 33.029 31.823 0.011 0.000 1.080 21 V HN 0.966 9.156 8.190 -0.000 0.000 0.444 22 c N 2.971 121.578 118.600 0.013 0.000 2.281 22 c HA 0.685 5.253 4.570 -0.004 0.000 0.336 22 c C 0.141 174.235 174.090 0.006 0.000 1.217 22 c CA -0.434 55.903 56.329 0.012 0.000 1.730 22 c CB -1.955 40.550 42.510 -0.007 0.000 2.338 22 c HN 0.808 9.038 8.230 -0.000 0.000 0.521 23 L N 4.629 125.869 121.223 0.029 0.000 2.431 23 L HA 0.359 4.696 4.340 -0.004 0.000 0.260 23 L C 1.780 178.627 176.870 -0.039 0.000 1.098 23 L CA -0.258 54.589 54.840 0.011 0.000 0.800 23 L CB 0.337 42.432 42.059 0.060 0.000 1.210 23 L HN 0.729 8.959 8.230 -0.000 0.000 0.465 24 E N 0.027 120.155 120.200 -0.120 0.000 2.172 24 E HA -0.312 4.036 4.350 -0.004 0.000 0.213 24 E C 0.789 177.145 176.600 -0.407 0.000 1.051 24 E CA 2.219 58.442 56.400 -0.296 0.000 0.860 24 E CB -0.017 29.430 29.700 -0.423 0.000 0.755 24 E HN 0.620 8.980 8.360 -0.000 0.000 0.462 25 H N -1.823 117.272 119.070 0.042 0.000 2.610 25 H HA 0.345 4.896 4.556 -0.008 0.000 0.302 25 H C 0.689 175.967 175.328 -0.083 0.000 1.063 25 H CA 0.425 56.492 56.048 0.032 0.000 1.159 25 H CB 0.701 30.534 29.762 0.118 0.000 1.427 25 H HN 0.370 8.650 8.280 -0.000 0.000 0.553 26 G N -0.130 108.628 108.800 -0.070 0.000 2.149 26 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.235 26 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.235 26 G C -0.682 173.962 174.900 -0.426 0.000 1.018 26 G CA -0.348 44.609 45.100 -0.237 0.000 0.728 26 G HN 0.364 8.654 8.290 -0.000 0.000 0.508 27 Y N -0.900 119.430 120.300 0.051 0.000 2.499 27 Y HA 0.607 5.159 4.550 0.004 0.000 0.347 27 Y C 1.206 177.124 175.900 0.029 0.000 0.987 27 Y CA -1.188 56.936 58.100 0.040 0.000 1.044 27 Y CB 1.242 39.732 38.460 0.050 0.000 1.245 27 Y HN 0.287 8.567 8.280 -0.000 0.000 0.461 28 c N 1.727 120.441 118.600 0.190 0.000 2.700 28 c HA 0.748 5.316 4.570 -0.004 0.000 0.397 28 c C 0.984 175.134 174.090 0.100 0.000 1.301 28 c CA 0.334 56.728 56.329 0.109 0.000 2.219 28 c CB -0.432 42.127 42.510 0.080 0.000 2.699 28 c HN 1.017 9.247 8.230 -0.000 0.000 0.669 29 G N 0.000 108.839 108.800 0.065 0.000 0.000 29 G HA2 0.000 3.958 3.960 -0.004 0.000 0.000 29 G HA3 0.000 3.958 3.960 -0.004 0.000 0.000 29 G CA 0.000 45.132 45.100 0.053 0.000 0.000 29 G HN 0.000 8.290 8.290 -0.000 0.000 0.000