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 1hiq_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 3.976 3.960 0.027 0.000 0.244 1 G C 0.000 174.940 174.900 0.067 0.000 0.946 1 G CA 0.000 45.126 45.100 0.043 0.000 0.502 2 I N -0.140 120.473 120.570 0.072 0.000 2.178 2 I HA -0.511 3.846 4.170 0.312 0.000 0.243 2 I C 0.984 177.141 176.117 0.066 0.000 1.019 2 I CA 3.700 65.062 61.300 0.103 0.000 1.294 2 I CB -0.189 37.762 38.000 -0.082 0.000 0.996 2 I HN 0.124 8.365 8.210 0.051 0.000 0.415 3 V N -4.966 114.938 119.914 -0.018 0.000 2.690 3 V HA 0.181 4.311 4.120 0.018 0.000 0.240 3 V C 1.811 177.925 176.094 0.032 0.000 1.078 3 V CA 2.454 64.749 62.300 -0.008 0.000 1.102 3 V CB -0.733 31.054 31.823 -0.061 0.000 0.800 3 V HN -0.277 7.895 8.190 -0.030 0.000 0.479 4 E N 0.527 120.738 120.200 0.019 0.000 2.196 4 E HA -0.520 3.838 4.350 0.014 0.000 0.222 4 E C 1.987 178.607 176.600 0.033 0.000 1.072 4 E CA 3.707 60.121 56.400 0.022 0.000 0.902 4 E CB -0.661 29.051 29.700 0.020 0.000 0.780 4 E HN 0.065 8.428 8.360 0.006 0.000 0.467 5 Q N -0.568 119.262 119.800 0.049 0.000 2.030 5 Q HA -0.241 4.123 4.340 0.039 0.000 0.204 5 Q C 2.120 178.150 176.000 0.050 0.000 0.986 5 Q CA 2.659 58.492 55.803 0.050 0.000 0.843 5 Q CB -0.251 28.525 28.738 0.062 0.000 0.904 5 Q HN -0.475 7.820 8.270 0.057 0.009 0.420 6 c N -3.670 114.972 118.600 0.069 0.000 2.507 6 c HA -0.053 4.547 4.570 0.051 0.000 0.301 6 c C 0.609 174.726 174.090 0.044 0.000 1.351 6 c CA 0.507 56.874 56.329 0.063 0.000 1.650 6 c CB -2.745 39.825 42.510 0.099 0.000 1.676 6 c HN -0.190 8.096 8.230 0.093 0.000 0.594 7 C N -0.325 118.996 119.300 0.034 0.000 2.485 7 C HA 0.250 4.722 4.460 0.021 0.000 0.445 7 C C 1.225 176.225 174.990 0.017 0.000 1.404 7 C CA 1.252 60.283 59.018 0.022 0.000 2.577 7 C CB 1.223 28.972 27.740 0.016 0.000 2.780 7 C HN 0.038 8.046 8.230 0.037 0.244 0.574 8 T N 0.575 115.140 114.554 0.018 0.000 2.978 8 T HA -0.004 4.353 4.350 0.012 0.000 0.262 8 T C 0.291 175.000 174.700 0.015 0.000 1.063 8 T CA 2.115 64.224 62.100 0.014 0.000 1.140 8 T CB 0.525 69.401 68.868 0.014 0.000 0.886 8 T HN 0.022 8.274 8.240 0.021 0.000 0.470 9 S N 0.487 116.199 115.700 0.019 0.000 2.921 9 S HA 0.280 4.759 4.470 0.016 0.000 0.315 9 S C -1.499 173.114 174.600 0.021 0.000 1.087 9 S CA -0.464 57.747 58.200 0.019 0.000 0.877 9 S CB 2.703 65.914 63.200 0.020 0.000 1.340 9 S HN -0.667 7.634 8.310 0.023 0.022 0.622 10 I N -0.580 120.002 120.570 0.021 0.000 2.797 10 I HA 0.178 4.363 4.170 0.024 0.000 0.307 10 I C -0.954 175.178 176.117 0.025 0.000 1.033 10 I CA -1.129 60.184 61.300 0.022 0.000 1.071 10 I CB 2.618 40.629 38.000 0.017 0.000 1.255 10 I HN 0.036 8.258 8.210 0.019 0.000 0.445 11 c N 1.213 119.829 118.600 0.026 0.000 3.161 11 c HA 0.410 5.106 4.570 0.026 -0.110 0.330 11 c C -1.461 172.640 174.090 0.018 0.000 1.396 11 c CA -2.680 53.664 56.329 0.024 0.000 1.536 11 c CB 2.380 44.907 42.510 0.028 0.000 1.978 11 c HN -0.018 8.227 8.230 0.026 0.000 0.454 12 S N -1.357 114.353 115.700 0.016 0.000 2.689 12 S HA 0.236 4.716 4.470 0.016 0.000 0.306 12 S C 0.931 175.534 174.600 0.005 0.000 1.104 12 S CA -1.637 56.575 58.200 0.020 0.000 0.973 12 S CB 2.943 66.165 63.200 0.038 0.000 1.121 12 S HN -0.306 8.015 8.310 0.018 0.000 0.523 13 L N 2.306 123.537 121.223 0.014 0.000 2.054 13 L HA -0.349 3.978 4.340 -0.022 0.000 0.220 13 L C 1.108 177.966 176.870 -0.020 0.000 1.081 13 L CA 3.260 58.100 54.840 0.000 0.000 0.780 13 L CB -0.025 42.048 42.059 0.024 0.000 0.893 13 L HN 0.682 8.924 8.230 0.020 0.000 0.438 14 Y N -2.457 117.795 120.300 -0.080 0.000 2.184 14 Y HA -0.479 4.011 4.550 -0.100 0.000 0.290 14 Y C 1.524 177.331 175.900 -0.154 0.000 1.129 14 Y CA 3.026 61.066 58.100 -0.099 0.000 1.144 14 Y CB -0.047 38.373 38.460 -0.067 0.000 0.995 14 Y HN -0.657 7.702 8.280 0.148 0.010 0.513 15 Q N -1.856 117.915 119.800 -0.047 0.000 2.217 15 Q HA -0.465 3.811 4.340 -0.108 0.000 0.209 15 Q C 1.926 177.630 176.000 -0.492 0.000 0.988 15 Q CA 3.093 58.798 55.803 -0.163 0.000 0.878 15 Q CB -0.218 28.496 28.738 -0.040 0.000 0.909 15 Q HN -0.731 7.596 8.270 0.096 0.000 0.424 16 L N -1.497 119.425 121.223 -0.502 0.000 1.982 16 L HA -0.284 3.267 4.340 -1.315 0.000 0.206 16 L C 1.418 177.688 176.870 -1.000 0.000 1.078 16 L CA 2.354 56.701 54.840 -0.822 0.000 0.749 16 L CB 0.193 42.074 42.059 -0.297 0.000 0.894 16 L HN -0.356 7.672 8.230 -0.293 0.026 0.436 17 E N -0.553 119.303 120.200 -0.573 0.000 2.196 17 E HA -0.585 3.591 4.350 -0.290 0.000 0.222 17 E C 2.526 178.820 176.600 -0.511 0.000 1.072 17 E CA 3.202 59.321 56.400 -0.468 0.000 0.902 17 E CB -0.706 28.720 29.700 -0.457 0.000 0.780 17 E HN -0.384 7.727 8.360 -0.416 0.000 0.467 18 N N -1.851 116.424 118.700 -0.709 0.000 2.111 18 N HA -0.377 4.138 4.740 -0.375 0.000 0.197 18 N C 2.259 177.679 175.510 -0.150 0.000 1.011 18 N CA 3.007 55.801 53.050 -0.427 0.000 0.880 18 N CB -0.283 37.992 38.487 -0.352 0.000 1.031 18 N HN -0.331 7.477 8.380 -0.936 0.011 0.444 19 Y N -1.914 118.308 120.300 -0.129 0.000 2.081 19 Y HA -0.222 4.291 4.550 -0.062 0.000 0.280 19 Y C 2.066 177.926 175.900 -0.066 0.000 1.163 19 Y CA 1.149 59.203 58.100 -0.077 0.000 1.135 19 Y CB -1.258 37.163 38.460 -0.065 0.000 0.970 19 Y HN -0.045 7.832 8.280 -0.630 0.025 0.498 20 C N 0.202 119.545 119.300 0.071 0.000 2.294 20 C HA -0.428 4.056 4.460 0.041 0.000 0.265 20 C C 0.973 175.970 174.990 0.013 0.000 1.115 20 C CA 2.078 61.107 59.018 0.018 0.000 1.809 20 C CB -0.677 27.039 27.740 -0.039 0.000 2.010 20 C HN -0.027 8.144 8.230 0.025 0.074 0.425 21 N N 0.000 118.696 118.700 -0.007 0.000 1.763 21 N HA 0.000 4.744 4.740 0.007 0.000 0.220 21 N CA 0.000 53.051 53.050 0.001 0.000 0.885 21 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 21 N HN 0.000 8.358 8.380 -0.037 0.000 0.667