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 1uwx_1_Q DATA FIRST_RESID 1 DATA SEQUENCE HFVQQTPKSQ PTL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.236 175.328 -0.153 0.000 0.993 1 H CA 0.000 55.939 56.048 -0.182 0.000 1.023 1 H CB 0.000 29.722 29.762 -0.066 0.000 1.292 2 F N 1.799 121.812 119.950 0.105 0.000 2.482 2 F HA 0.457 4.984 4.527 0.000 0.000 0.331 2 F C 0.001 175.833 175.800 0.053 0.000 1.115 2 F CA -1.367 56.668 58.000 0.058 0.000 0.955 2 F CB 1.807 40.825 39.000 0.030 0.000 1.136 2 F HN 0.397 nan 8.300 nan 0.000 0.452 3 V N 4.199 124.270 119.914 0.261 0.000 2.370 3 V HA 0.491 4.611 4.120 -0.000 0.000 0.283 3 V C -0.991 175.147 176.094 0.074 0.000 1.023 3 V CA -0.161 62.219 62.300 0.133 0.000 0.857 3 V CB 1.470 33.348 31.823 0.091 0.000 0.985 3 V HN 0.902 nan 8.190 nan 0.000 0.443 4 Q N 4.217 124.044 119.800 0.046 0.000 2.414 4 Q HA 0.421 4.761 4.340 -0.000 0.000 0.256 4 Q C 0.128 176.132 176.000 0.007 0.000 0.974 4 Q CA -0.398 55.407 55.803 0.003 0.000 0.723 4 Q CB 1.957 30.677 28.738 -0.031 0.000 1.281 4 Q HN 0.926 nan 8.270 nan 0.000 0.470 5 Q N 0.772 120.575 119.800 0.004 0.000 2.389 5 Q HA 0.056 4.396 4.340 -0.000 0.000 0.204 5 Q C 0.175 176.175 176.000 0.000 0.000 0.944 5 Q CA 1.000 56.806 55.803 0.006 0.000 0.908 5 Q CB 0.745 29.487 28.738 0.007 0.000 1.002 5 Q HN 0.669 nan 8.270 nan 0.000 0.493 6 T N -4.351 110.199 114.554 -0.006 0.000 2.883 6 T HA 0.287 4.637 4.350 -0.000 0.000 0.301 6 T C -2.554 172.137 174.700 -0.014 0.000 1.158 6 T CA -2.033 60.062 62.100 -0.008 0.000 1.007 6 T CB 1.855 70.718 68.868 -0.008 0.000 1.186 6 T HN -0.330 nan 8.240 nan 0.000 0.499 7 P HA -0.054 nan 4.420 nan 0.000 0.218 7 P C 0.721 178.008 177.300 -0.023 0.000 1.146 7 P CA 1.218 64.308 63.100 -0.016 0.000 0.820 7 P CB 0.076 31.768 31.700 -0.012 0.000 0.778 8 K N -1.684 118.703 120.400 -0.022 0.000 2.374 8 K HA 0.198 4.518 4.320 -0.000 0.000 0.202 8 K C 0.245 176.828 176.600 -0.029 0.000 1.040 8 K CA -0.079 56.193 56.287 -0.025 0.000 1.085 8 K CB 0.435 32.924 32.500 -0.018 0.000 0.873 8 K HN 0.009 nan 8.250 nan 0.000 0.539 9 S N 1.517 117.199 115.700 -0.030 0.000 2.576 9 S HA 0.092 4.562 4.470 -0.000 0.000 0.276 9 S C -0.012 174.554 174.600 -0.057 0.000 1.339 9 S CA -0.341 57.838 58.200 -0.035 0.000 1.039 9 S CB 1.009 64.193 63.200 -0.027 0.000 0.902 9 S HN 0.124 nan 8.310 nan 0.000 0.516 10 Q N 2.097 121.859 119.800 -0.063 0.000 2.288 10 Q HA 0.310 4.650 4.340 -0.000 0.000 0.254 10 Q C -2.448 173.472 176.000 -0.134 0.000 0.932 10 Q CA -1.659 54.085 55.803 -0.099 0.000 0.902 10 Q CB 0.386 29.077 28.738 -0.078 0.000 1.203 10 Q HN 0.286 nan 8.270 nan 0.000 0.415 11 P HA 0.016 nan 4.420 nan 0.000 0.264 11 P C -1.136 176.021 177.300 -0.238 0.000 1.193 11 P CA 0.172 63.041 63.100 -0.385 0.000 0.763 11 P CB 0.764 31.894 31.700 -0.951 0.000 0.810 12 T N 3.955 118.520 114.554 0.019 0.000 2.812 12 T HA 0.373 4.723 4.350 -0.000 0.000 0.282 12 T C 0.449 175.339 174.700 0.318 0.000 0.990 12 T CA -0.485 61.699 62.100 0.140 0.000 0.960 12 T CB 0.480 69.396 68.868 0.080 0.000 0.948 12 T HN 0.163 nan 8.240 nan 0.000 0.438 13 L N 0.000 121.414 121.223 0.318 0.000 0.000 13 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 13 L CA 0.000 54.975 54.840 0.224 0.000 0.000 13 L CB 0.000 42.145 42.059 0.143 0.000 0.000 13 L HN 0.000 nan 8.230 nan 0.000 0.000