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 3kj0_1_B DATA FIRST_RESID 0 DATA SEQUENCE GRPEIWYAQE LRRIGDEFNA YYAR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 0 G C 0.000 174.769 174.900 -0.218 0.000 0.946 0 G CA 0.000 45.129 45.100 0.049 0.000 0.502 1 R N 1.367 121.682 120.500 -0.309 0.000 2.590 1 R HA 0.268 4.606 4.340 -0.004 0.000 0.274 1 R C -1.640 174.123 176.300 -0.895 0.000 1.061 1 R CA -0.996 54.832 56.100 -0.454 0.000 1.081 1 R CB 1.008 31.154 30.300 -0.256 0.000 0.984 1 R HN 0.145 nan 8.270 nan 0.000 0.448 2 P HA -0.285 nan 4.420 nan 0.000 0.216 2 P C 0.876 177.983 177.300 -0.321 0.000 1.154 2 P CA 1.513 64.015 63.100 -0.996 0.000 0.865 2 P CB 0.031 31.543 31.700 -0.313 0.000 0.789 3 E N -0.082 119.993 120.200 -0.209 0.000 2.171 3 E HA -0.191 4.157 4.350 -0.004 0.000 0.197 3 E C 1.847 178.449 176.600 0.004 0.000 0.997 3 E CA 1.226 57.594 56.400 -0.053 0.000 0.810 3 E CB -1.152 28.489 29.700 -0.098 0.000 0.738 3 E HN 0.268 nan 8.360 nan 0.000 0.467 4 I N 0.023 120.515 120.570 -0.130 0.000 2.315 4 I HA -0.182 3.986 4.170 -0.004 0.000 0.248 4 I C 2.164 178.358 176.117 0.128 0.000 1.117 4 I CA 0.837 62.118 61.300 -0.031 0.000 1.404 4 I CB -0.472 37.486 38.000 -0.071 0.000 1.071 4 I HN 0.159 nan 8.210 nan 0.000 0.419 5 W N 0.788 122.129 121.300 0.069 0.000 2.358 5 W HA -0.163 4.495 4.660 -0.004 0.000 0.303 5 W C 2.554 179.042 176.519 -0.052 0.000 1.208 5 W CA 0.686 58.018 57.345 -0.021 0.000 1.274 5 W CB -1.706 27.697 29.460 -0.095 0.000 1.138 5 W HN 0.171 nan 8.180 nan 0.000 0.515 6 Y N 0.682 121.108 120.300 0.211 0.000 2.200 6 Y HA -0.115 4.432 4.550 -0.004 0.000 0.290 6 Y C 2.733 178.680 175.900 0.079 0.000 1.137 6 Y CA 2.108 60.280 58.100 0.120 0.000 1.163 6 Y CB -1.342 37.161 38.460 0.071 0.000 0.988 6 Y HN -0.099 nan 8.280 nan 0.000 0.518 7 A N -0.246 122.704 122.820 0.218 0.000 1.933 7 A HA -0.289 4.029 4.320 -0.004 0.000 0.218 7 A C 2.124 179.771 177.584 0.104 0.000 1.175 7 A CA 1.918 54.031 52.037 0.126 0.000 0.628 7 A CB -0.734 18.317 19.000 0.085 0.000 0.814 7 A HN 0.433 nan 8.150 nan 0.000 0.444 8 Q N 0.172 120.041 119.800 0.115 0.000 2.084 8 Q HA -0.208 4.130 4.340 -0.004 0.000 0.202 8 Q C 1.864 177.904 176.000 0.066 0.000 0.978 8 Q CA 2.391 58.248 55.803 0.089 0.000 0.844 8 Q CB -0.398 28.403 28.738 0.106 0.000 0.898 8 Q HN 0.661 nan 8.270 nan 0.000 0.426 9 E N -0.347 119.891 120.200 0.064 0.000 2.077 9 E HA -0.140 4.208 4.350 -0.004 0.000 0.193 9 E C 1.836 178.467 176.600 0.053 0.000 0.989 9 E CA 1.502 57.927 56.400 0.041 0.000 0.800 9 E CB -0.355 29.357 29.700 0.020 0.000 0.746 9 E HN 0.510 nan 8.360 nan 0.000 0.452 10 L N -0.100 121.165 121.223 0.070 0.000 2.093 10 L HA -0.059 4.278 4.340 -0.004 0.000 0.208 10 L C 2.816 179.719 176.870 0.054 0.000 1.085 10 L CA 1.239 56.114 54.840 0.060 0.000 0.755 10 L CB -0.410 41.688 42.059 0.064 0.000 0.904 10 L HN 0.119 nan 8.230 nan 0.000 0.435 11 R N 0.447 120.980 120.500 0.056 0.000 2.081 11 R HA -0.193 4.145 4.340 -0.004 0.000 0.235 11 R C 2.506 178.837 176.300 0.052 0.000 1.131 11 R CA 1.484 57.615 56.100 0.052 0.000 0.960 11 R CB -0.133 30.196 30.300 0.049 0.000 0.856 11 R HN 0.226 nan 8.270 nan 0.000 0.436 12 R N 0.534 121.062 120.500 0.048 0.000 2.073 12 R HA -0.113 4.225 4.340 -0.004 0.000 0.234 12 R C 2.275 178.609 176.300 0.057 0.000 1.134 12 R CA 1.801 57.927 56.100 0.043 0.000 0.952 12 R CB -0.334 29.985 30.300 0.032 0.000 0.850 12 R HN 0.265 nan 8.270 nan 0.000 0.433 13 I N 0.245 120.852 120.570 0.063 0.000 2.208 13 I HA -0.202 3.966 4.170 -0.004 0.000 0.245 13 I C 2.488 178.681 176.117 0.125 0.000 1.097 13 I CA 1.556 62.907 61.300 0.085 0.000 1.363 13 I CB -0.626 37.409 38.000 0.058 0.000 1.051 13 I HN 0.437 nan 8.210 nan 0.000 0.413 14 G N 0.260 109.120 108.800 0.100 0.000 2.418 14 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.217 14 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.217 14 G C 1.270 176.268 174.900 0.163 0.000 1.158 14 G CA 0.878 46.057 45.100 0.131 0.000 0.771 14 G HN 0.278 nan 8.290 nan 0.000 0.545 15 D N 0.080 120.542 120.400 0.104 0.000 2.144 15 D HA -0.072 4.566 4.640 -0.004 0.000 0.200 15 D C 2.270 178.605 176.300 0.057 0.000 0.978 15 D CA 1.023 55.068 54.000 0.075 0.000 0.833 15 D CB -0.210 40.615 40.800 0.042 0.000 0.961 15 D HN 0.581 nan 8.370 nan 0.000 0.470 16 E N -0.347 119.890 120.200 0.061 0.000 2.077 16 E HA -0.194 4.154 4.350 -0.004 0.000 0.193 16 E C 1.977 178.581 176.600 0.006 0.000 0.989 16 E CA 0.604 56.999 56.400 -0.009 0.000 0.800 16 E CB -0.234 29.480 29.700 0.025 0.000 0.746 16 E HN 0.188 nan 8.360 nan 0.000 0.452 17 F N 1.807 121.802 119.950 0.075 0.000 2.146 17 F HA -0.109 4.415 4.527 -0.005 0.000 0.298 17 F C 2.102 178.053 175.800 0.253 0.000 1.096 17 F CA 1.859 60.013 58.000 0.258 0.000 1.275 17 F CB -0.430 38.709 39.000 0.232 0.000 1.008 17 F HN 0.078 nan 8.300 nan 0.000 0.480 18 N N 0.336 119.182 118.700 0.243 0.000 2.149 18 N HA -0.195 4.543 4.740 -0.004 0.000 0.188 18 N C 1.781 177.326 175.510 0.059 0.000 1.019 18 N CA 1.477 54.618 53.050 0.151 0.000 0.857 18 N CB -0.359 38.201 38.487 0.122 0.000 0.997 18 N HN 0.308 nan 8.380 nan 0.000 0.426 19 A N -1.082 121.718 122.820 -0.033 0.000 2.067 19 A HA -0.084 4.234 4.320 -0.004 0.000 0.219 19 A C 1.723 179.216 177.584 -0.151 0.000 1.158 19 A CA 0.782 52.756 52.037 -0.106 0.000 0.661 19 A CB -0.893 18.008 19.000 -0.166 0.000 0.801 19 A HN 0.543 nan 8.150 nan 0.000 0.452 20 Y N -2.639 117.564 120.300 -0.161 0.000 2.352 20 Y HA -0.211 4.337 4.550 -0.004 0.000 0.292 20 Y C 1.884 177.535 175.900 -0.416 0.000 1.136 20 Y CA 1.563 59.463 58.100 -0.333 0.000 1.227 20 Y CB -0.098 38.037 38.460 -0.543 0.000 0.991 20 Y HN 0.466 nan 8.280 nan 0.000 0.545 21 Y N -1.739 118.534 120.300 -0.045 0.000 2.483 21 Y HA 0.407 4.958 4.550 0.002 0.000 0.258 21 Y C 1.210 177.095 175.900 -0.026 0.000 1.083 21 Y CA -0.268 57.802 58.100 -0.050 0.000 1.283 21 Y CB 0.143 38.554 38.460 -0.082 0.000 1.178 21 Y HN -0.178 nan 8.280 nan 0.000 0.515 22 A N 2.478 125.366 122.820 0.113 0.000 2.488 22 A HA 0.531 4.849 4.320 -0.004 0.000 0.249 22 A C 0.387 177.993 177.584 0.037 0.000 1.083 22 A CA 0.077 52.155 52.037 0.068 0.000 0.768 22 A CB -0.141 18.885 19.000 0.043 0.000 1.017 22 A HN 0.538 nan 8.150 nan 0.000 0.496 23 R N 0.000 120.522 120.500 0.036 0.000 2.786 23 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 23 R CA 0.000 56.113 56.100 0.021 0.000 0.921 23 R CB 0.000 30.312 30.300 0.019 0.000 0.687 23 R HN 0.000 nan 8.270 nan 0.000 0.535