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 1d1e_1_A DATA FIRST_RESID 25 DATA SEQUENCE RHYKNLIERQ RY 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 25 R HA 0.000 4.370 4.340 0.050 0.000 0.208 25 R C 0.000 176.306 176.300 0.010 0.000 0.893 25 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 25 R CB 0.000 30.305 30.300 0.008 0.000 0.687 26 H N -1.357 117.428 119.070 -0.474 0.000 4.187 26 H HA -0.309 3.654 4.556 -0.988 0.000 0.212 26 H C -2.337 172.501 175.328 -0.816 0.000 0.768 26 H CA 0.379 56.007 56.048 -0.699 0.000 1.046 26 H CB -0.409 29.178 29.762 -0.292 0.000 1.414 26 H HN 0.086 7.992 8.280 -0.623 0.000 0.310 27 Y N -0.432 119.944 120.300 0.125 0.000 2.326 27 Y HA 0.197 4.776 4.550 0.048 0.000 0.331 27 Y C 0.492 176.430 175.900 0.063 0.000 0.962 27 Y CA -0.914 57.223 58.100 0.062 0.000 1.167 27 Y CB 1.068 39.547 38.460 0.032 0.000 1.148 27 Y HN 0.240 8.426 8.280 -0.157 0.000 0.463 28 K N 3.183 123.663 120.400 0.134 0.000 2.487 28 K HA -0.170 4.190 4.320 0.066 0.000 0.192 28 K C 0.489 177.138 176.600 0.082 0.000 1.027 28 K CA 1.279 57.614 56.287 0.079 0.000 1.054 28 K CB -0.448 32.078 32.500 0.043 0.000 0.824 28 K HN 0.422 8.748 8.250 0.127 0.000 0.510 29 N N 1.066 119.832 118.700 0.109 0.000 2.112 29 N HA -0.408 4.363 4.740 0.053 0.000 0.200 29 N C 1.366 176.914 175.510 0.064 0.000 1.011 29 N CA 3.386 56.482 53.050 0.076 0.000 0.891 29 N CB -1.018 37.516 38.487 0.078 0.000 1.060 29 N HN 0.143 8.523 8.380 0.157 0.093 0.478 30 L N -2.068 119.202 121.223 0.077 0.000 2.082 30 L HA -0.437 3.938 4.340 0.058 0.000 0.223 30 L C 2.269 179.169 176.870 0.050 0.000 1.086 30 L CA 2.786 57.664 54.840 0.062 0.000 0.793 30 L CB -0.361 41.738 42.059 0.067 0.000 0.896 30 L HN -0.430 7.855 8.230 0.104 0.007 0.441 31 I N -4.007 116.592 120.570 0.047 0.000 2.810 31 I HA -0.084 4.111 4.170 0.041 0.000 0.262 31 I C 1.923 178.068 176.117 0.048 0.000 1.131 31 I CA -0.636 60.689 61.300 0.042 0.000 1.453 31 I CB -0.800 37.218 38.000 0.031 0.000 1.161 31 I HN 0.201 8.314 8.210 0.051 0.128 0.444 32 E N 1.281 121.507 120.200 0.043 0.000 2.208 32 E HA -0.377 3.993 4.350 0.032 0.000 0.202 32 E C 2.184 178.811 176.600 0.045 0.000 1.014 32 E CA 3.199 59.619 56.400 0.034 0.000 0.819 32 E CB -0.130 29.583 29.700 0.021 0.000 0.735 32 E HN -0.233 8.113 8.360 0.044 0.040 0.469 33 R N -4.272 116.264 120.500 0.059 0.000 2.123 33 R HA 0.090 4.498 4.340 0.114 0.000 0.209 33 R C 2.094 178.468 176.300 0.125 0.000 1.078 33 R CA 1.870 58.027 56.100 0.095 0.000 1.028 33 R CB 0.651 30.992 30.300 0.068 0.000 0.939 33 R HN 0.181 8.448 8.270 0.053 0.035 0.463 34 Q N -0.833 119.017 119.800 0.083 0.000 2.291 34 Q HA -0.268 4.110 4.340 0.063 0.000 0.206 34 Q C 1.620 177.663 176.000 0.072 0.000 0.976 34 Q CA 2.796 58.639 55.803 0.067 0.000 0.875 34 Q CB -0.037 28.728 28.738 0.045 0.000 0.927 34 Q HN -0.470 7.774 8.270 0.068 0.066 0.450 35 R N -2.803 117.753 120.500 0.093 0.000 2.363 35 R HA 0.003 4.379 4.340 0.059 0.000 0.236 35 R C -1.187 175.210 176.300 0.161 0.000 0.966 35 R CA 0.290 56.445 56.100 0.093 0.000 1.100 35 R CB 0.674 31.023 30.300 0.081 0.000 1.125 35 R HN -0.515 7.775 8.270 0.095 0.037 0.514 36 Y N 0.000 120.304 120.300 0.007 0.000 2.660 36 Y HA 0.000 4.553 4.550 0.006 0.000 0.201 36 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 36 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 36 Y HN 0.000 8.155 8.280 0.176 0.231 0.758