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 2k6r_1_A DATA FIRST_RESID 1 DATA SEQUENCE GQQYTAXIKG RTFRNEKELR DFIEKFXGR 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 3.902 3.960 -0.097 0.000 0.244 1 G C 0.000 174.832 174.900 -0.113 0.000 0.946 1 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 2 Q N 1.705 121.432 119.800 -0.120 0.000 2.301 2 Q HA -0.095 4.181 4.340 -0.108 0.000 0.262 2 Q C -0.065 175.769 176.000 -0.275 0.000 1.168 2 Q CA 0.227 55.945 55.803 -0.141 0.000 0.908 2 Q CB 0.077 28.756 28.738 -0.099 0.000 1.348 2 Q HN 0.134 8.346 8.270 -0.096 0.000 0.441 3 Q N 1.665 121.307 119.800 -0.264 0.000 2.392 3 Q HA -0.027 3.872 4.340 -0.735 0.000 0.262 3 Q C -0.044 175.739 176.000 -0.362 0.000 1.003 3 Q CA -0.391 55.161 55.803 -0.418 0.000 0.888 3 Q CB 0.655 29.287 28.738 -0.178 0.000 1.260 3 Q HN 0.054 8.224 8.270 -0.167 0.000 0.435 4 Y N 1.787 122.118 120.300 0.051 0.000 2.650 4 Y HA -0.134 4.437 4.550 0.035 0.000 0.331 4 Y C 0.330 176.264 175.900 0.057 0.000 1.165 4 Y CA 0.649 58.781 58.100 0.053 0.000 1.473 4 Y CB -0.554 37.949 38.460 0.071 0.000 1.224 4 Y HN 0.314 7.822 8.280 -1.287 0.000 0.533 5 T N 0.199 114.836 114.554 0.137 0.000 2.964 5 T HA -0.002 4.407 4.350 0.097 0.000 0.249 5 T C -0.103 174.646 174.700 0.082 0.000 1.000 5 T CA -0.565 61.589 62.100 0.090 0.000 0.992 5 T CB 1.339 70.234 68.868 0.044 0.000 1.087 5 T HN -0.047 8.265 8.240 0.119 0.000 0.489 9 K N 4.972 125.390 120.400 0.030 0.000 2.213 9 K HA 0.152 4.497 4.320 0.041 0.000 0.270 9 K C 0.713 177.330 176.600 0.028 0.000 1.002 9 K CA 0.199 56.504 56.287 0.029 0.000 0.868 9 K CB 0.622 33.128 32.500 0.010 0.000 1.093 9 K HN 0.070 8.319 8.250 -0.003 0.000 0.454 10 G N 4.517 113.335 108.800 0.030 0.000 2.284 10 G HA2 -0.317 3.651 3.960 0.013 0.000 0.247 10 G HA3 -0.317 3.653 3.960 0.017 0.000 0.247 10 G C -0.858 174.051 174.900 0.015 0.000 1.012 10 G CA 0.226 45.337 45.100 0.019 0.000 0.618 10 G HN 0.546 8.856 8.290 0.033 0.000 0.521 11 R N 1.351 121.872 120.500 0.035 0.000 2.472 11 R HA 0.314 4.608 4.340 -0.076 0.000 0.294 11 R C -1.595 174.713 176.300 0.013 0.000 1.243 11 R CA -0.915 55.178 56.100 -0.011 0.000 1.023 11 R CB 0.899 31.232 30.300 0.055 0.000 1.157 11 R HN -0.079 8.122 8.270 0.061 0.105 0.530 12 T N 1.458 115.981 114.554 -0.052 0.000 2.927 12 T HA 0.108 4.668 4.350 0.349 0.000 0.281 12 T C -0.966 173.659 174.700 -0.125 0.000 0.998 12 T CA -1.049 61.115 62.100 0.108 0.000 1.019 12 T CB 1.311 70.249 68.868 0.116 0.000 1.061 12 T HN -0.065 8.122 8.240 -0.089 0.000 0.518 13 F N 0.122 120.135 119.950 0.104 0.000 2.482 13 F HA 0.263 4.764 4.527 -0.042 0.000 0.331 13 F C 0.325 176.212 175.800 0.143 0.000 1.115 13 F CA -0.948 57.078 58.000 0.043 0.000 0.955 13 F CB 2.203 41.167 39.000 -0.060 0.000 1.136 13 F HN 0.051 8.757 8.300 0.676 0.000 0.452 14 R N 2.723 123.328 120.500 0.176 0.000 2.112 14 R HA -0.088 4.338 4.340 0.143 0.000 0.216 14 R C -0.772 175.628 176.300 0.166 0.000 1.080 14 R CA 1.210 57.392 56.100 0.137 0.000 0.996 14 R CB 1.104 31.432 30.300 0.046 0.000 0.902 14 R HN 0.368 8.677 8.270 0.064 0.000 0.449 15 N N -0.932 117.860 118.700 0.153 0.000 2.408 15 N HA 0.120 4.931 4.740 0.120 0.000 0.280 15 N C -0.566 175.032 175.510 0.146 0.000 1.002 15 N CA -1.170 51.956 53.050 0.126 0.000 0.907 15 N CB 0.840 39.368 38.487 0.068 0.000 1.161 15 N HN -0.248 8.211 8.380 0.132 0.000 0.488 16 E N 4.086 124.367 120.200 0.134 0.000 2.268 16 E HA -0.372 3.947 4.350 -0.053 0.000 0.195 16 E C 1.413 178.001 176.600 -0.020 0.000 0.995 16 E CA 2.650 59.073 56.400 0.037 0.000 0.836 16 E CB 0.289 30.039 29.700 0.084 0.000 0.763 16 E HN 0.718 9.164 8.360 0.145 0.000 0.491 17 K N -1.079 119.332 120.400 0.020 0.000 2.032 17 K HA -0.330 3.988 4.320 -0.003 0.000 0.209 17 K C 1.949 178.553 176.600 0.008 0.000 1.048 17 K CA 3.235 59.527 56.287 0.009 0.000 0.927 17 K CB -0.468 32.046 32.500 0.022 0.000 0.712 17 K HN 0.076 8.314 8.250 0.045 0.039 0.441 18 E N -0.963 119.256 120.200 0.032 0.000 2.152 18 E HA -0.254 4.133 4.350 0.061 0.000 0.192 18 E C 1.993 178.600 176.600 0.011 0.000 0.983 18 E CA 2.556 58.981 56.400 0.042 0.000 0.818 18 E CB -0.096 29.607 29.700 0.005 0.000 0.758 18 E HN -0.728 7.662 8.360 0.050 0.000 0.467 19 L N 0.092 121.230 121.223 -0.142 0.000 2.093 19 L HA -0.280 3.371 4.340 -1.150 0.000 0.208 19 L C 1.526 178.177 176.870 -0.366 0.000 1.085 19 L CA 2.885 57.296 54.840 -0.715 0.000 0.755 19 L CB -0.152 41.273 42.059 -1.057 0.000 0.904 19 L HN -0.701 7.399 8.230 -0.051 0.099 0.435 20 R N -1.093 119.284 120.500 -0.204 0.000 2.096 20 R HA -0.441 3.804 4.340 -0.159 0.000 0.235 20 R C 2.076 178.316 176.300 -0.101 0.000 1.127 20 R CA 3.818 59.837 56.100 -0.136 0.000 0.968 20 R CB -0.377 29.876 30.300 -0.077 0.000 0.861 20 R HN 0.327 8.401 8.270 -0.163 0.098 0.440 21 D N -0.933 119.450 120.400 -0.028 0.000 2.091 21 D HA -0.161 4.610 4.640 -0.026 -0.147 0.199 21 D C 2.230 178.527 176.300 -0.006 0.000 0.980 21 D CA 2.799 56.814 54.000 0.026 0.000 0.831 21 D CB -0.124 40.759 40.800 0.139 0.000 0.987 21 D HN -0.740 7.520 8.370 -0.009 0.104 0.460 22 F N -0.667 119.116 119.950 -0.279 0.000 2.269 22 F HA -0.252 4.024 4.527 -0.418 0.000 0.301 22 F C 2.197 177.291 175.800 -1.177 0.000 1.082 22 F CA 2.952 60.633 58.000 -0.532 0.000 1.360 22 F CB -0.295 38.600 39.000 -0.176 0.000 1.041 22 F HN 0.023 8.553 8.300 0.383 0.000 0.512 23 I N -1.069 119.144 120.570 -0.595 0.000 2.315 23 I HA -0.507 3.291 4.170 -0.620 0.000 0.248 23 I C 1.151 177.045 176.117 -0.372 0.000 1.117 23 I CA 3.707 64.709 61.300 -0.496 0.000 1.404 23 I CB -0.232 37.647 38.000 -0.203 0.000 1.071 23 I HN 0.309 8.100 8.210 -0.324 0.224 0.419 24 E N -2.142 117.890 120.200 -0.281 0.000 2.204 24 E HA -0.306 3.970 4.350 -0.125 0.000 0.195 24 E C 0.412 176.885 176.600 -0.213 0.000 0.990 24 E CA 2.421 58.712 56.400 -0.181 0.000 0.821 24 E CB -0.263 29.360 29.700 -0.129 0.000 0.750 24 E HN -0.413 7.679 8.360 -0.254 0.115 0.477 25 K N -2.493 117.684 120.400 -0.373 0.000 2.044 25 K HA -0.123 4.082 4.320 -0.192 0.000 0.204 25 K C 1.001 177.529 176.600 -0.120 0.000 1.049 25 K CA 1.598 57.704 56.287 -0.302 0.000 0.945 25 K CB 0.373 32.600 32.500 -0.455 0.000 0.724 25 K HN -0.896 6.879 8.250 -0.518 0.164 0.440 29 R N 0.000 120.510 120.500 0.017 0.000 0.000 29 R HA 0.000 4.346 4.340 0.010 0.000 0.000 29 R CA 0.000 56.109 56.100 0.014 0.000 0.000 29 R CB 0.000 30.312 30.300 0.021 0.000 0.000 29 R HN 0.000 8.280 8.270 0.016 0.000 0.000