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 2oly_1_G 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.912 174.900 0.021 0.000 0.946 1 G CA 0.000 45.139 45.100 0.065 0.000 0.502 2 I N 0.185 120.690 120.570 -0.109 0.000 2.286 2 I HA -0.123 4.047 4.170 -0.001 0.000 0.248 2 I C 2.418 178.436 176.117 -0.166 0.000 1.115 2 I CA 1.469 62.582 61.300 -0.312 0.000 1.392 2 I CB -0.035 37.456 38.000 -0.849 0.000 1.065 2 I HN 0.225 nan 8.210 nan 0.000 0.418 3 V N 0.856 120.701 119.914 -0.116 0.000 2.379 3 V HA -0.231 3.889 4.120 -0.001 0.000 0.245 3 V C 2.320 178.390 176.094 -0.039 0.000 1.044 3 V CA 1.840 64.095 62.300 -0.074 0.000 1.036 3 V CB -0.702 31.086 31.823 -0.059 0.000 0.664 3 V HN 0.393 nan 8.190 nan 0.000 0.453 4 E N 0.142 120.328 120.200 -0.023 0.000 2.077 4 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 4 E C 2.214 178.818 176.600 0.006 0.000 0.989 4 E CA 1.564 57.961 56.400 -0.004 0.000 0.800 4 E CB -0.332 29.372 29.700 0.006 0.000 0.746 4 E HN 0.681 nan 8.360 nan 0.000 0.452 5 Q N -0.684 119.126 119.800 0.016 0.000 2.079 5 Q HA -0.104 4.236 4.340 -0.001 0.000 0.200 5 Q C 1.147 177.161 176.000 0.024 0.000 0.974 5 Q CA 1.676 57.502 55.803 0.038 0.000 0.840 5 Q CB 0.049 28.840 28.738 0.090 0.000 0.898 5 Q HN 0.365 nan 8.270 nan 0.000 0.430 6 c N -1.100 117.498 118.600 -0.003 0.000 3.228 6 c HA 0.298 4.867 4.570 -0.001 0.000 0.290 6 c C 1.895 175.976 174.090 -0.015 0.000 1.301 6 c CA -0.678 55.647 56.329 -0.007 0.000 1.703 6 c CB -0.353 42.141 42.510 -0.027 0.000 2.141 6 c HN 0.622 nan 8.230 nan 0.000 0.656 7 C N 0.614 119.902 119.300 -0.020 0.000 2.780 7 C HA 0.047 4.506 4.460 -0.001 0.000 0.267 7 C C 2.531 177.517 174.990 -0.007 0.000 1.266 7 C CA 0.665 59.673 59.018 -0.017 0.000 1.709 7 C CB -1.286 26.439 27.740 -0.024 0.000 1.975 7 C HN 0.675 nan 8.230 nan 0.000 0.582 8 T N 0.151 114.704 114.554 -0.002 0.000 2.852 8 T HA 0.026 4.375 4.350 -0.001 0.000 0.256 8 T C 0.766 175.469 174.700 0.006 0.000 1.038 8 T CA 1.155 63.257 62.100 0.002 0.000 1.141 8 T CB 0.062 68.933 68.868 0.005 0.000 0.869 8 T HN 0.404 nan 8.240 nan 0.000 0.439 9 S N -0.291 115.415 115.700 0.009 0.000 2.569 9 S HA 0.564 5.033 4.470 -0.001 0.000 0.280 9 S C -0.725 173.884 174.600 0.015 0.000 1.111 9 S CA -0.815 57.393 58.200 0.012 0.000 0.887 9 S CB 2.162 65.372 63.200 0.016 0.000 1.095 9 S HN 0.409 nan 8.310 nan 0.000 0.476 10 I N 1.807 122.386 120.570 0.016 0.000 2.683 10 I HA 0.081 4.251 4.170 -0.001 0.000 0.286 10 I C -0.383 175.751 176.117 0.029 0.000 1.175 10 I CA 0.029 61.340 61.300 0.018 0.000 1.429 10 I CB 0.081 38.091 38.000 0.017 0.000 1.371 10 I HN 0.574 nan 8.210 nan 0.000 0.569 11 c N 6.753 125.373 118.600 0.033 0.000 2.452 11 c HA 0.332 4.901 4.570 -0.001 0.000 0.379 11 c C 0.815 174.940 174.090 0.057 0.000 1.275 11 c CA -0.598 55.762 56.329 0.053 0.000 2.056 11 c CB 0.367 42.915 42.510 0.063 0.000 2.506 11 c HN 0.890 nan 8.230 nan 0.000 0.560 12 S N 3.541 119.285 115.700 0.074 0.000 2.596 12 S HA 0.220 4.690 4.470 -0.001 0.000 0.260 12 S C 1.050 175.705 174.600 0.092 0.000 1.336 12 S CA -0.458 57.792 58.200 0.083 0.000 0.993 12 S CB 0.307 63.571 63.200 0.107 0.000 0.923 12 S HN 0.638 nan 8.310 nan 0.000 0.567 13 L N -0.065 121.213 121.223 0.092 0.000 2.083 13 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 13 L C 2.412 179.346 176.870 0.107 0.000 1.083 13 L CA 1.740 56.631 54.840 0.086 0.000 0.752 13 L CB -0.755 41.349 42.059 0.076 0.000 0.899 13 L HN 0.837 nan 8.230 nan 0.000 0.433 14 Y N 1.020 121.333 120.300 0.022 0.000 2.181 14 Y HA -0.266 4.283 4.550 -0.001 0.000 0.288 14 Y C 2.755 178.665 175.900 0.017 0.000 1.146 14 Y CA 1.582 59.691 58.100 0.014 0.000 1.164 14 Y CB -0.165 38.299 38.460 0.006 0.000 0.982 14 Y HN 0.167 nan 8.280 nan 0.000 0.515 15 Q N -0.144 119.697 119.800 0.069 0.000 2.084 15 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 15 Q C 2.280 178.292 176.000 0.021 0.000 0.978 15 Q CA 2.028 57.842 55.803 0.018 0.000 0.844 15 Q CB -0.292 28.507 28.738 0.101 0.000 0.898 15 Q HN 0.517 nan 8.270 nan 0.000 0.426 16 L N 0.538 121.809 121.223 0.080 0.000 2.131 16 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 16 L C 2.082 179.011 176.870 0.098 0.000 1.092 16 L CA 1.067 56.004 54.840 0.161 0.000 0.759 16 L CB -0.376 41.739 42.059 0.094 0.000 0.903 16 L HN 0.256 nan 8.230 nan 0.000 0.435 17 E N -0.047 120.111 120.200 -0.070 0.000 2.333 17 E HA -0.229 4.120 4.350 -0.001 0.000 0.198 17 E C 1.700 178.162 176.600 -0.230 0.000 1.007 17 E CA 0.528 56.844 56.400 -0.141 0.000 0.845 17 E CB -0.120 29.453 29.700 -0.211 0.000 0.766 17 E HN 0.378 nan 8.360 nan 0.000 0.507 18 N N 0.296 118.780 118.700 -0.360 0.000 2.192 18 N HA -0.196 4.543 4.740 -0.001 0.000 0.188 18 N C 0.871 176.069 175.510 -0.520 0.000 1.013 18 N CA 1.302 54.042 53.050 -0.517 0.000 0.863 18 N CB -0.106 37.933 38.487 -0.746 0.000 0.990 18 N HN 0.271 nan 8.380 nan 0.000 0.430 19 Y N -0.527 119.725 120.300 -0.081 0.000 2.466 19 Y HA 0.270 4.820 4.550 -0.000 0.000 0.272 19 Y C 1.050 176.923 175.900 -0.045 0.000 1.169 19 Y CA -0.664 57.405 58.100 -0.053 0.000 1.285 19 Y CB -0.423 38.012 38.460 -0.042 0.000 1.078 19 Y HN -0.055 nan 8.280 nan 0.000 0.523 20 C N 2.128 121.446 119.300 0.030 0.000 2.679 20 C HA 0.029 4.489 4.460 -0.001 0.000 0.417 20 C C 1.011 175.997 174.990 -0.007 0.000 1.302 20 C CA -1.011 58.012 59.018 0.010 0.000 1.973 20 C CB -0.392 27.338 27.740 -0.016 0.000 2.715 20 C HN 0.413 nan 8.230 nan 0.000 0.628 21 N N 0.000 118.701 118.700 0.002 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 21 N CB 0.000 38.489 38.487 0.002 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667