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 2tci_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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.123 45.100 0.039 0.000 0.502 2 I N 0.818 121.288 120.570 -0.165 0.000 2.353 2 I HA -0.037 4.129 4.170 -0.007 0.000 0.248 2 I C 2.382 178.380 176.117 -0.199 0.000 1.119 2 I CA 1.072 62.128 61.300 -0.407 0.000 1.417 2 I CB 0.175 37.623 38.000 -0.920 0.000 1.078 2 I HN 0.028 nan 8.210 nan 0.000 0.421 3 V N 2.300 122.132 119.914 -0.137 0.000 2.358 3 V HA -0.257 3.859 4.120 -0.007 0.000 0.246 3 V C 2.418 178.484 176.094 -0.047 0.000 1.047 3 V CA 2.277 64.528 62.300 -0.083 0.000 1.035 3 V CB -0.804 30.980 31.823 -0.065 0.000 0.658 3 V HN 0.599 nan 8.190 nan 0.000 0.452 4 E N -0.038 120.144 120.200 -0.030 0.000 2.047 4 E HA -0.308 4.038 4.350 -0.007 0.000 0.191 4 E C 2.199 178.801 176.600 0.003 0.000 0.987 4 E CA 1.437 57.833 56.400 -0.007 0.000 0.799 4 E CB -0.441 29.261 29.700 0.003 0.000 0.752 4 E HN 0.625 nan 8.360 nan 0.000 0.449 5 Q N 0.250 120.058 119.800 0.014 0.000 2.079 5 Q HA -0.104 4.232 4.340 -0.007 0.000 0.200 5 Q C 1.424 177.442 176.000 0.029 0.000 0.974 5 Q CA 1.792 57.620 55.803 0.042 0.000 0.840 5 Q CB 0.089 28.889 28.738 0.103 0.000 0.898 5 Q HN 0.412 nan 8.270 nan 0.000 0.430 6 c N -1.011 117.587 118.600 -0.003 0.000 2.974 6 c HA 0.282 4.848 4.570 -0.007 0.000 0.282 6 c C 1.895 175.977 174.090 -0.014 0.000 1.292 6 c CA -0.792 55.535 56.329 -0.004 0.000 1.710 6 c CB -0.825 41.670 42.510 -0.024 0.000 2.036 6 c HN 0.605 nan 8.230 nan 0.000 0.629 7 C N 0.109 119.399 119.300 -0.017 0.000 2.558 7 C HA 0.020 4.476 4.460 -0.007 0.000 0.288 7 C C 2.708 177.694 174.990 -0.006 0.000 1.338 7 C CA 0.837 59.846 59.018 -0.015 0.000 1.760 7 C CB -1.047 26.680 27.740 -0.022 0.000 2.159 7 C HN 0.639 nan 8.230 nan 0.000 0.518 8 T N 0.924 115.477 114.554 -0.001 0.000 2.937 8 T HA -0.000 4.346 4.350 -0.007 0.000 0.260 8 T C 0.805 175.508 174.700 0.006 0.000 1.051 8 T CA 1.336 63.438 62.100 0.002 0.000 1.141 8 T CB -0.070 68.800 68.868 0.004 0.000 0.879 8 T HN 0.640 nan 8.240 nan 0.000 0.459 9 S N 0.204 115.910 115.700 0.010 0.000 2.548 9 S HA 0.628 5.094 4.470 -0.007 0.000 0.286 9 S C -0.588 174.023 174.600 0.019 0.000 1.098 9 S CA -1.060 57.149 58.200 0.015 0.000 0.930 9 S CB 1.209 64.421 63.200 0.020 0.000 1.070 9 S HN 0.249 nan 8.310 nan 0.000 0.480 10 I N 1.771 122.354 120.570 0.021 0.000 2.598 10 I HA 0.108 4.274 4.170 -0.007 0.000 0.284 10 I C -0.024 176.116 176.117 0.038 0.000 1.140 10 I CA -0.181 61.134 61.300 0.024 0.000 1.420 10 I CB -0.115 37.898 38.000 0.022 0.000 1.387 10 I HN 0.590 nan 8.210 nan 0.000 0.553 11 c N 5.657 124.282 118.600 0.042 0.000 2.341 11 c HA 0.426 4.991 4.570 -0.007 0.000 0.338 11 c C 0.885 175.011 174.090 0.060 0.000 1.257 11 c CA -0.581 55.786 56.329 0.063 0.000 1.883 11 c CB 0.868 43.424 42.510 0.077 0.000 2.334 11 c HN 0.902 nan 8.230 nan 0.000 0.524 12 S N 2.743 118.493 115.700 0.084 0.000 2.655 12 S HA 0.318 4.784 4.470 -0.007 0.000 0.265 12 S C 0.944 175.550 174.600 0.011 0.000 1.240 12 S CA -0.476 57.775 58.200 0.086 0.000 0.986 12 S CB 0.382 63.708 63.200 0.210 0.000 0.985 12 S HN 0.806 nan 8.310 nan 0.000 0.562 13 L N -0.640 120.502 121.223 -0.136 0.000 2.201 13 L HA 0.138 4.473 4.340 -0.007 0.000 0.212 13 L C 1.881 178.559 176.870 -0.320 0.000 1.105 13 L CA 1.247 55.931 54.840 -0.260 0.000 0.775 13 L CB -1.468 40.376 42.059 -0.360 0.000 0.913 13 L HN 0.719 nan 8.230 nan 0.000 0.440 14 Y N 0.413 120.724 120.300 0.019 0.000 2.242 14 Y HA -0.126 4.423 4.550 -0.002 0.000 0.291 14 Y C 2.769 178.670 175.900 0.002 0.000 1.137 14 Y CA 1.747 59.852 58.100 0.007 0.000 1.181 14 Y CB -0.730 37.731 38.460 0.003 0.000 0.989 14 Y HN 0.333 nan 8.280 nan 0.000 0.527 15 Q N -0.943 118.940 119.800 0.138 0.000 2.123 15 Q HA -0.121 4.215 4.340 -0.007 0.000 0.199 15 Q C 1.952 178.004 176.000 0.088 0.000 0.966 15 Q CA 0.783 56.642 55.803 0.092 0.000 0.845 15 Q CB -0.172 28.641 28.738 0.125 0.000 0.907 15 Q HN 0.305 nan 8.270 nan 0.000 0.439 16 L N 1.116 122.420 121.223 0.134 0.000 2.141 16 L HA -0.147 4.189 4.340 -0.007 0.000 0.209 16 L C 1.865 178.816 176.870 0.135 0.000 1.094 16 L CA 1.670 56.644 54.840 0.222 0.000 0.763 16 L CB -0.653 41.467 42.059 0.102 0.000 0.908 16 L HN 0.237 nan 8.230 nan 0.000 0.437 17 E N -0.486 119.726 120.200 0.020 0.000 2.204 17 E HA -0.202 4.144 4.350 -0.007 0.000 0.195 17 E C 1.566 178.137 176.600 -0.049 0.000 0.990 17 E CA 0.738 57.134 56.400 -0.007 0.000 0.821 17 E CB -0.002 29.689 29.700 -0.015 0.000 0.750 17 E HN 0.565 nan 8.360 nan 0.000 0.477 18 N N 0.118 118.721 118.700 -0.161 0.000 2.364 18 N HA -0.156 4.580 4.740 -0.007 0.000 0.183 18 N C 0.823 176.106 175.510 -0.379 0.000 1.022 18 N CA 1.028 53.886 53.050 -0.320 0.000 0.883 18 N CB -0.185 38.005 38.487 -0.496 0.000 0.965 18 N HN 0.345 nan 8.380 nan 0.000 0.438 19 Y N 0.057 120.358 120.300 0.002 0.000 2.457 19 Y HA 0.243 4.790 4.550 -0.004 0.000 0.263 19 Y C 1.056 176.954 175.900 -0.003 0.000 1.164 19 Y CA -0.925 57.174 58.100 -0.001 0.000 1.274 19 Y CB -0.291 38.167 38.460 -0.003 0.000 1.097 19 Y HN -0.082 nan 8.280 nan 0.000 0.523 20 C N 0.667 120.020 119.300 0.088 0.000 2.563 20 C HA 0.131 4.587 4.460 -0.007 0.000 0.358 20 C C 1.140 176.152 174.990 0.037 0.000 1.336 20 C CA -0.893 58.158 59.018 0.056 0.000 2.454 20 C CB -0.052 27.706 27.740 0.030 0.000 2.448 20 C HN 0.474 nan 8.230 nan 0.000 0.670 21 N N 0.000 118.717 118.700 0.028 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 0.000 0.885 21 N CB 0.000 38.497 38.487 0.017 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667