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 2rn5_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 3.917 3.960 -0.072 0.000 0.244 1 G C 0.000 174.831 174.900 -0.115 0.000 0.946 1 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 2 I N 2.131 122.532 120.570 -0.282 0.000 2.530 2 I HA -0.332 3.775 4.170 -0.106 0.000 0.257 2 I C 0.209 176.232 176.117 -0.156 0.000 1.179 2 I CA 1.805 62.957 61.300 -0.247 0.000 1.440 2 I CB 0.493 38.197 38.000 -0.493 0.000 1.087 2 I HN 0.388 8.285 8.210 -0.521 0.000 0.440 3 V N 0.488 120.311 119.914 -0.151 0.000 2.324 3 V HA -0.522 3.546 4.120 -0.086 0.000 0.250 3 V C 1.708 177.768 176.094 -0.056 0.000 1.060 3 V CA 3.381 65.627 62.300 -0.091 0.000 1.042 3 V CB -0.930 30.845 31.823 -0.079 0.000 0.650 3 V HN -0.080 7.956 8.190 -0.190 0.040 0.450 4 E N -4.211 115.960 120.200 -0.048 0.000 2.478 4 E HA -0.242 4.094 4.350 -0.022 0.000 0.198 4 E C 0.886 177.476 176.600 -0.016 0.000 1.046 4 E CA 1.650 58.034 56.400 -0.025 0.000 0.870 4 E CB -0.862 28.828 29.700 -0.017 0.000 0.818 4 E HN -0.323 7.991 8.360 -0.060 0.010 0.527 5 Q N -0.232 119.556 119.800 -0.020 0.000 2.389 5 Q HA -0.040 4.301 4.340 0.001 0.000 0.198 5 Q C 1.818 177.812 176.000 -0.010 0.000 0.967 5 Q CA 2.757 58.557 55.803 -0.006 0.000 0.863 5 Q CB 1.205 29.948 28.738 0.008 0.000 0.987 5 Q HN -0.210 7.834 8.270 -0.037 0.203 0.557 6 c N -0.576 118.012 118.600 -0.021 0.000 2.411 6 c HA -0.170 4.397 4.570 -0.005 0.000 0.279 6 c C 1.840 175.921 174.090 -0.016 0.000 1.288 6 c CA 3.205 59.524 56.329 -0.017 0.000 1.764 6 c CB -1.643 40.848 42.510 -0.031 0.000 1.974 6 c HN 0.162 8.371 8.230 -0.035 0.000 0.498 7 C N -1.692 117.595 119.300 -0.021 0.000 2.464 7 C HA -0.163 4.287 4.460 -0.016 0.000 0.278 7 C C 1.460 176.444 174.990 -0.011 0.000 1.375 7 C CA 1.698 60.705 59.018 -0.017 0.000 1.761 7 C CB -0.660 27.067 27.740 -0.022 0.000 1.944 7 C HN 0.015 8.207 8.230 -0.028 0.022 0.509 8 T N -1.937 112.612 114.554 -0.008 0.000 3.019 8 T HA 0.068 4.415 4.350 -0.004 0.000 0.247 8 T C 0.438 175.138 174.700 -0.001 0.000 0.992 8 T CA 0.552 62.650 62.100 -0.004 0.000 1.036 8 T CB 0.961 69.826 68.868 -0.004 0.000 1.063 8 T HN -0.480 7.754 8.240 -0.010 0.000 0.476 9 S N 0.710 116.411 115.700 0.001 0.000 2.753 9 S HA 0.248 4.722 4.470 0.005 0.000 0.302 9 S C -1.234 173.370 174.600 0.007 0.000 1.104 9 S CA -1.259 56.945 58.200 0.005 0.000 0.968 9 S CB 1.498 64.703 63.200 0.009 0.000 1.278 9 S HN -0.123 8.186 8.310 -0.001 0.000 0.549 10 I N 0.070 120.647 120.570 0.012 0.000 2.499 10 I HA 0.089 4.266 4.170 0.013 0.000 0.296 10 I C -0.216 175.915 176.117 0.023 0.000 0.992 10 I CA -0.535 60.774 61.300 0.016 0.000 1.297 10 I CB -0.293 37.717 38.000 0.017 0.000 1.410 10 I HN 0.001 8.219 8.210 0.014 0.000 0.507 11 c N 3.148 121.764 118.600 0.026 0.000 3.318 11 c HA 0.522 5.123 4.570 0.051 0.000 0.329 11 c C -2.197 171.921 174.090 0.047 0.000 1.449 11 c CA -2.168 54.184 56.329 0.040 0.000 1.397 11 c CB 3.588 46.116 42.510 0.030 0.000 1.810 11 c HN 0.320 8.563 8.230 0.021 0.000 0.449 12 S N -0.766 114.975 115.700 0.068 0.000 2.596 12 S HA 0.244 4.750 4.470 0.060 0.000 0.270 12 S C 0.204 174.862 174.600 0.097 0.000 1.155 12 S CA -1.256 56.992 58.200 0.080 0.000 0.827 12 S CB 2.208 65.465 63.200 0.094 0.000 1.130 12 S HN -0.023 8.334 8.310 0.078 0.000 0.467 13 L N 0.799 122.079 121.223 0.096 0.000 2.079 13 L HA -0.301 4.081 4.340 0.069 0.000 0.210 13 L C 1.188 178.131 176.870 0.122 0.000 1.081 13 L CA 3.170 58.065 54.840 0.092 0.000 0.752 13 L CB -0.789 41.319 42.059 0.080 0.000 0.896 13 L HN 0.474 8.754 8.230 0.082 0.000 0.433 14 Y N -1.154 119.162 120.300 0.027 0.000 2.333 14 Y HA -0.290 4.452 4.550 0.020 -0.179 0.290 14 Y C 1.382 177.303 175.900 0.036 0.000 1.144 14 Y CA 2.423 60.538 58.100 0.025 0.000 1.228 14 Y CB -0.386 38.084 38.460 0.017 0.000 0.985 14 Y HN 0.080 8.507 8.280 0.264 0.012 0.542 15 Q N -2.483 117.340 119.800 0.038 0.000 2.302 15 Q HA -0.153 4.127 4.340 -0.100 0.000 0.202 15 Q C 2.410 178.461 176.000 0.086 0.000 0.936 15 Q CA 1.940 57.752 55.803 0.015 0.000 0.886 15 Q CB 0.394 29.192 28.738 0.101 0.000 0.986 15 Q HN -0.400 7.803 8.270 0.142 0.153 0.487 16 L N 0.187 121.462 121.223 0.087 0.000 2.093 16 L HA -0.356 4.095 4.340 0.186 0.000 0.208 16 L C 2.047 178.974 176.870 0.095 0.000 1.085 16 L CA 2.993 57.902 54.840 0.116 0.000 0.755 16 L CB -0.329 41.769 42.059 0.065 0.000 0.904 16 L HN 0.020 8.211 8.230 0.073 0.083 0.435 17 E N -1.154 119.048 120.200 0.003 0.000 2.171 17 E HA -0.373 3.970 4.350 -0.013 0.000 0.197 17 E C 2.601 179.138 176.600 -0.105 0.000 0.997 17 E CA 2.768 59.138 56.400 -0.050 0.000 0.810 17 E CB -0.566 29.076 29.700 -0.097 0.000 0.738 17 E HN 0.240 8.599 8.360 -0.002 0.000 0.467 18 N N -1.594 117.003 118.700 -0.173 0.000 2.443 18 N HA -0.173 4.386 4.740 -0.302 0.000 0.184 18 N C 0.861 176.091 175.510 -0.466 0.000 1.037 18 N CA 2.044 54.892 53.050 -0.336 0.000 0.896 18 N CB 0.082 38.317 38.487 -0.420 0.000 0.959 18 N HN -0.551 7.716 8.380 -0.141 0.028 0.442 19 Y N -4.111 116.152 120.300 -0.062 0.000 2.467 19 Y HA 0.080 4.607 4.550 -0.038 0.000 0.250 19 Y C -0.301 175.579 175.900 -0.033 0.000 1.155 19 Y CA -0.033 58.043 58.100 -0.041 0.000 1.249 19 Y CB 0.185 38.625 38.460 -0.033 0.000 1.146 19 Y HN -0.571 7.607 8.280 0.102 0.163 0.524 20 C N 1.754 121.085 119.300 0.052 0.000 2.644 20 C HA -0.040 4.449 4.460 0.048 0.000 0.417 20 C C 0.123 175.117 174.990 0.008 0.000 1.304 20 C CA 0.284 59.320 59.018 0.029 0.000 2.035 20 C CB -0.726 27.020 27.740 0.009 0.000 2.673 20 C HN -0.515 7.555 8.230 0.008 0.165 0.602 21 N N 0.000 118.708 118.700 0.014 0.000 1.763 21 N HA 0.000 4.741 4.740 0.001 0.000 0.220 21 N CA 0.000 53.053 53.050 0.005 0.000 0.885 21 N CB 0.000 38.493 38.487 0.011 0.000 1.341 21 N HN 0.000 8.392 8.380 0.021 0.000 0.667