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 3oll_1_C DATA FIRST_RESID 1 DATA SEQUENCE RHKILHRLLQ 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.075 176.300 -0.375 0.000 0.893 1 R CA 0.000 55.964 56.100 -0.227 0.000 0.921 1 R CB 0.000 30.128 30.300 -0.287 0.000 0.687 2 H N 1.254 120.327 119.070 0.005 0.000 2.475 2 H HA 0.337 4.893 4.556 0.000 0.000 0.276 2 H C 0.863 176.170 175.328 -0.036 0.000 1.126 2 H CA -0.079 55.922 56.048 -0.079 0.000 1.023 2 H CB 0.849 30.488 29.762 -0.204 0.000 1.669 2 H HN 0.112 nan 8.280 nan 0.000 0.573 3 K N 0.589 121.041 120.400 0.085 0.000 2.090 3 K HA -0.252 4.068 4.320 -0.000 0.000 0.218 3 K C 1.224 177.884 176.600 0.099 0.000 1.055 3 K CA 2.142 58.494 56.287 0.109 0.000 0.941 3 K CB -0.122 32.411 32.500 0.055 0.000 0.722 3 K HN 0.376 nan 8.250 nan 0.000 0.458 4 I N 0.056 120.657 120.570 0.051 0.000 2.703 4 I HA -0.135 4.035 4.170 -0.000 0.000 0.259 4 I C 2.162 178.296 176.117 0.030 0.000 1.151 4 I CA 0.104 61.428 61.300 0.041 0.000 1.470 4 I CB -0.051 37.962 38.000 0.021 0.000 1.112 4 I HN 0.079 nan 8.210 nan 0.000 0.437 5 L N 0.704 121.926 121.223 -0.002 0.000 2.127 5 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 5 L C 2.288 179.132 176.870 -0.043 0.000 1.089 5 L CA 2.129 56.943 54.840 -0.043 0.000 0.757 5 L CB -0.861 41.148 42.059 -0.083 0.000 0.899 5 L HN 0.249 nan 8.230 nan 0.000 0.434 6 H N -1.361 117.733 119.070 0.039 0.000 2.363 6 H HA -0.074 4.482 4.556 -0.000 0.000 0.301 6 H C 2.374 177.712 175.328 0.017 0.000 1.074 6 H CA 1.323 57.386 56.048 0.025 0.000 1.354 6 H CB 0.127 29.909 29.762 0.033 0.000 1.397 6 H HN 0.253 nan 8.280 nan 0.000 0.516 7 R N 0.831 121.435 120.500 0.174 0.000 2.096 7 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 7 R C 1.893 178.230 176.300 0.062 0.000 1.139 7 R CA 1.574 57.732 56.100 0.096 0.000 0.952 7 R CB -0.312 30.030 30.300 0.070 0.000 0.854 7 R HN 0.308 nan 8.270 nan 0.000 0.436 8 L N 0.565 121.816 121.223 0.046 0.000 2.201 8 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 8 L C 2.227 179.114 176.870 0.029 0.000 1.105 8 L CA 0.672 55.529 54.840 0.029 0.000 0.775 8 L CB -0.192 41.877 42.059 0.016 0.000 0.913 8 L HN 0.284 nan 8.230 nan 0.000 0.440 9 L N -0.976 120.272 121.223 0.041 0.000 2.376 9 L HA -0.094 4.246 4.340 -0.000 0.000 0.219 9 L C 1.263 178.158 176.870 0.042 0.000 1.133 9 L CA 0.375 55.239 54.840 0.040 0.000 0.816 9 L CB -0.083 42.008 42.059 0.052 0.000 0.933 9 L HN 0.303 nan 8.230 nan 0.000 0.449 10 Q N 0.000 119.828 119.800 0.047 0.000 2.315 10 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 10 Q CA 0.000 55.822 55.803 0.033 0.000 1.022 10 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 10 Q HN 0.000 nan 8.270 nan 0.000 0.481