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 1htv_1_K DATA FIRST_RESID 1101 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 1101 G HA2 0.000 nan 3.960 nan 0.000 0.244 1101 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1101 G C 0.000 174.935 174.900 0.059 0.000 0.946 1101 G CA 0.000 45.153 45.100 0.088 0.000 0.502 1102 I N 2.125 122.686 120.570 -0.016 0.000 2.567 1102 I HA -0.123 4.047 4.170 -0.000 0.000 0.257 1102 I C 2.099 178.116 176.117 -0.167 0.000 1.184 1102 I CA 1.099 62.234 61.300 -0.275 0.000 1.451 1102 I CB 0.210 37.893 38.000 -0.528 0.000 1.089 1102 I HN 0.338 nan 8.210 nan 0.000 0.441 1103 V N 0.628 120.492 119.914 -0.083 0.000 2.453 1103 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 1103 V C 2.197 178.268 176.094 -0.038 0.000 1.048 1103 V CA 1.644 63.908 62.300 -0.059 0.000 1.049 1103 V CB -0.569 31.233 31.823 -0.036 0.000 0.672 1103 V HN 0.387 nan 8.190 nan 0.000 0.457 1104 E N 0.049 120.239 120.200 -0.018 0.000 2.107 1104 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 1104 E C 2.198 178.797 176.600 -0.003 0.000 0.982 1104 E CA 0.932 57.330 56.400 -0.004 0.000 0.809 1104 E CB -0.202 29.505 29.700 0.012 0.000 0.756 1104 E HN 0.633 nan 8.360 nan 0.000 0.459 1105 Q N -1.019 118.780 119.800 -0.002 0.000 2.378 1105 Q HA -0.027 4.313 4.340 -0.000 0.000 0.205 1105 Q C 0.885 176.871 176.000 -0.024 0.000 0.954 1105 Q CA 1.022 56.830 55.803 0.008 0.000 0.901 1105 Q CB 0.216 28.987 28.738 0.056 0.000 0.981 1105 Q HN 0.310 nan 8.270 nan 0.000 0.483 1106 c N -2.375 116.190 118.600 -0.057 0.000 3.637 1106 c HA 0.240 4.810 4.570 -0.000 0.000 0.439 1106 c C 2.140 176.199 174.090 -0.051 0.000 1.443 1106 c CA -0.418 55.872 56.329 -0.066 0.000 2.037 1106 c CB -0.282 42.159 42.510 -0.115 0.000 2.957 1106 c HN 0.744 nan 8.230 nan 0.000 0.669 1107 C N 0.363 119.635 119.300 -0.046 0.000 2.406 1107 C HA 0.082 4.542 4.460 -0.000 0.000 0.343 1107 C C 2.760 177.736 174.990 -0.023 0.000 1.397 1107 C CA 1.401 60.398 59.018 -0.035 0.000 2.069 1107 C CB -0.951 26.768 27.740 -0.036 0.000 2.374 1107 C HN 0.552 nan 8.230 nan 0.000 0.545 1108 T N 0.277 114.819 114.554 -0.019 0.000 2.867 1108 T HA 0.009 4.359 4.350 -0.000 0.000 0.268 1108 T C 0.843 175.538 174.700 -0.009 0.000 1.057 1108 T CA 1.564 63.657 62.100 -0.012 0.000 1.136 1108 T CB -0.175 68.689 68.868 -0.007 0.000 0.874 1108 T HN 0.565 nan 8.240 nan 0.000 0.466 1109 S N -0.623 115.071 115.700 -0.010 0.000 2.634 1109 S HA 0.627 5.097 4.470 -0.000 0.000 0.296 1109 S C -0.862 173.732 174.600 -0.010 0.000 1.104 1109 S CA -1.026 57.170 58.200 -0.006 0.000 0.920 1109 S CB 1.210 64.410 63.200 0.001 0.000 1.111 1109 S HN 0.356 nan 8.310 nan 0.000 0.493 1110 I N 3.483 124.048 120.570 -0.007 0.000 2.416 1110 I HA 0.474 4.644 4.170 -0.000 0.000 0.288 1110 I C -0.197 175.916 176.117 -0.007 0.000 1.051 1110 I CA -0.342 60.952 61.300 -0.011 0.000 1.375 1110 I CB -0.186 37.809 38.000 -0.009 0.000 1.407 1110 I HN 0.878 nan 8.210 nan 0.000 0.516 1111 c N 4.986 123.578 118.600 -0.014 0.000 2.779 1111 c HA 0.850 5.420 4.570 -0.000 0.000 0.314 1111 c C 0.209 174.291 174.090 -0.014 0.000 1.231 1111 c CA -0.470 55.856 56.329 -0.005 0.000 1.652 1111 c CB 1.020 43.524 42.510 -0.009 0.000 2.198 1111 c HN 0.841 nan 8.230 nan 0.000 0.483 1112 S N 1.955 117.655 115.700 -0.000 0.000 2.654 1112 S HA 0.496 4.966 4.470 -0.000 0.000 0.283 1112 S C 0.783 175.368 174.600 -0.026 0.000 1.180 1112 S CA -0.802 57.381 58.200 -0.028 0.000 1.021 1112 S CB 0.814 64.007 63.200 -0.012 0.000 1.018 1112 S HN 0.857 nan 8.310 nan 0.000 0.532 1113 L N 0.561 121.725 121.223 -0.099 0.000 2.079 1113 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 1113 L C 2.188 179.084 176.870 0.044 0.000 1.081 1113 L CA 1.619 56.414 54.840 -0.075 0.000 0.752 1113 L CB -0.688 41.275 42.059 -0.161 0.000 0.896 1113 L HN 0.816 nan 8.230 nan 0.000 0.433 1114 Y N -0.128 120.186 120.300 0.023 0.000 2.333 1114 Y HA -0.274 4.276 4.550 -0.000 0.000 0.290 1114 Y C 2.759 178.686 175.900 0.045 0.000 1.144 1114 Y CA 0.425 58.542 58.100 0.029 0.000 1.228 1114 Y CB -0.077 38.396 38.460 0.022 0.000 0.985 1114 Y HN 0.294 nan 8.280 nan 0.000 0.542 1115 Q N 0.125 120.047 119.800 0.204 0.000 2.291 1115 Q HA -0.157 4.183 4.340 -0.000 0.000 0.205 1115 Q C 2.030 178.158 176.000 0.213 0.000 0.970 1115 Q CA 0.855 56.760 55.803 0.170 0.000 0.876 1115 Q CB -0.065 28.752 28.738 0.131 0.000 0.935 1115 Q HN 0.586 nan 8.270 nan 0.000 0.455 1116 L N 0.271 121.601 121.223 0.178 0.000 2.376 1116 L HA -0.126 4.214 4.340 -0.000 0.000 0.219 1116 L C 1.816 178.824 176.870 0.230 0.000 1.133 1116 L CA 0.667 55.628 54.840 0.202 0.000 0.816 1116 L CB -0.286 41.823 42.059 0.082 0.000 0.933 1116 L HN 0.222 nan 8.230 nan 0.000 0.449 1117 E N 0.676 120.980 120.200 0.173 0.000 2.209 1117 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 1117 E C 1.386 178.040 176.600 0.091 0.000 0.993 1117 E CA 1.393 57.865 56.400 0.120 0.000 0.819 1117 E CB -0.257 29.498 29.700 0.091 0.000 0.745 1117 E HN 0.620 nan 8.360 nan 0.000 0.477 1118 N N -0.615 118.141 118.700 0.094 0.000 2.515 1118 N HA -0.080 4.660 4.740 -0.000 0.000 0.185 1118 N C 0.525 175.935 175.510 -0.166 0.000 1.109 1118 N CA 0.466 53.492 53.050 -0.040 0.000 0.903 1118 N CB 0.162 38.598 38.487 -0.086 0.000 0.969 1118 N HN 0.182 nan 8.380 nan 0.000 0.450 1119 Y N -0.371 119.940 120.300 0.018 0.000 2.458 1119 Y HA 0.284 4.834 4.550 0.000 0.000 0.256 1119 Y C 0.528 176.436 175.900 0.012 0.000 1.159 1119 Y CA -0.831 57.277 58.100 0.014 0.000 1.261 1119 Y CB 0.099 38.568 38.460 0.014 0.000 1.119 1119 Y HN -0.005 nan 8.280 nan 0.000 0.524 1120 C N 1.045 120.415 119.300 0.116 0.000 2.595 1120 C HA 0.202 4.662 4.460 -0.000 0.000 0.384 1120 C C 0.929 175.943 174.990 0.041 0.000 1.289 1120 C CA -0.692 58.372 59.018 0.076 0.000 2.372 1120 C CB -0.040 27.735 27.740 0.059 0.000 2.593 1120 C HN 0.419 nan 8.230 nan 0.000 0.639 1121 N N 0.000 118.721 118.700 0.035 0.000 1.763 1121 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1121 N CA 0.000 53.062 53.050 0.020 0.000 0.885 1121 N CB 0.000 38.500 38.487 0.022 0.000 1.341 1121 N HN 0.000 nan 8.380 nan 0.000 0.667