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 1xv9_1_E DATA FIRST_RESID 630 DATA SEQUENCE HKILHRLLQE 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 630 H HA 0.000 nan 4.556 nan 0.000 0.296 630 H C 0.000 174.923 175.328 -0.675 0.000 0.993 630 H CA 0.000 55.796 56.048 -0.419 0.000 1.023 630 H CB 0.000 29.496 29.762 -0.443 0.000 1.292 631 K N 1.202 121.480 120.400 -0.204 0.000 2.001 631 K HA -0.180 4.140 4.320 0.000 0.000 0.223 631 K C 1.973 178.502 176.600 -0.118 0.000 1.055 631 K CA 2.237 58.447 56.287 -0.128 0.000 0.965 631 K CB -1.066 31.407 32.500 -0.045 0.000 0.730 631 K HN 0.458 nan 8.250 nan 0.000 0.449 632 I N 0.151 120.670 120.570 -0.085 0.000 2.127 632 I HA -0.214 3.956 4.170 0.000 0.000 0.241 632 I C 2.645 178.733 176.117 -0.048 0.000 1.075 632 I CA 1.559 62.829 61.300 -0.051 0.000 1.334 632 I CB -0.592 37.383 38.000 -0.042 0.000 1.040 632 I HN 0.300 nan 8.210 nan 0.000 0.405 633 L N 1.062 122.228 121.223 -0.095 0.000 2.043 633 L HA -0.272 4.068 4.340 0.000 0.000 0.212 633 L C 2.591 179.509 176.870 0.080 0.000 1.075 633 L CA 2.069 56.883 54.840 -0.044 0.000 0.752 633 L CB -1.083 40.915 42.059 -0.101 0.000 0.891 633 L HN 0.282 nan 8.230 nan 0.000 0.432 634 H N -1.302 117.787 119.070 0.032 0.000 2.321 634 H HA -0.186 4.370 4.556 0.000 0.000 0.300 634 H C 2.373 177.712 175.328 0.018 0.000 1.087 634 H CA 1.204 57.270 56.048 0.031 0.000 1.319 634 H CB -0.066 29.721 29.762 0.043 0.000 1.379 634 H HN 0.314 nan 8.280 nan 0.000 0.501 635 R N 0.828 121.413 120.500 0.141 0.000 2.096 635 R HA -0.156 4.184 4.340 0.000 0.000 0.240 635 R C 2.077 178.408 176.300 0.052 0.000 1.139 635 R CA 1.219 57.365 56.100 0.076 0.000 0.952 635 R CB -0.103 30.225 30.300 0.047 0.000 0.854 635 R HN 0.209 nan 8.270 nan 0.000 0.436 636 L N 0.901 122.150 121.223 0.044 0.000 2.017 636 L HA -0.160 4.180 4.340 0.000 0.000 0.208 636 L C 2.352 179.240 176.870 0.030 0.000 1.073 636 L CA 1.541 56.398 54.840 0.028 0.000 0.745 636 L CB -1.019 41.050 42.059 0.017 0.000 0.894 636 L HN 0.382 nan 8.230 nan 0.000 0.432 637 L N -0.952 120.297 121.223 0.042 0.000 2.549 637 L HA -0.223 4.117 4.340 0.000 0.000 0.230 637 L C 2.386 179.271 176.870 0.026 0.000 1.162 637 L CA 0.667 55.527 54.840 0.033 0.000 0.834 637 L CB -0.047 42.038 42.059 0.044 0.000 0.947 637 L HN 0.480 nan 8.230 nan 0.000 0.452 638 Q N -0.361 119.457 119.800 0.030 0.000 2.205 638 Q HA 0.009 4.349 4.340 0.000 0.000 0.193 638 Q C 0.597 176.607 176.000 0.016 0.000 0.995 638 Q CA -0.158 55.657 55.803 0.021 0.000 0.842 638 Q CB -0.021 28.732 28.738 0.025 0.000 0.941 638 Q HN 0.478 nan 8.270 nan 0.000 0.515 639 E N 0.000 120.211 120.200 0.018 0.000 2.725 639 E HA 0.000 4.350 4.350 0.000 0.000 0.291 639 E CA 0.000 56.408 56.400 0.013 0.000 0.976 639 E CB 0.000 29.708 29.700 0.014 0.000 0.812 639 E HN 0.000 nan 8.360 nan 0.000 0.440