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 2qa6_1_C DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQD 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 688 K HA 0.000 nan 4.320 nan 0.000 0.191 688 K C 0.000 176.650 176.600 0.083 0.000 0.988 688 K CA 0.000 56.306 56.287 0.032 0.000 0.838 688 K CB 0.000 32.501 32.500 0.001 0.000 1.064 689 I N 0.906 121.509 120.570 0.054 0.000 2.286 689 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 689 I C 1.932 178.082 176.117 0.055 0.000 1.104 689 I CA 0.852 62.180 61.300 0.047 0.000 1.397 689 I CB -0.126 37.891 38.000 0.028 0.000 1.072 689 I HN 0.148 nan 8.210 nan 0.000 0.417 690 L N 0.580 121.840 121.223 0.061 0.000 2.027 690 L HA -0.244 4.095 4.340 -0.000 0.000 0.206 690 L C 2.569 179.483 176.870 0.074 0.000 1.074 690 L CA 2.077 56.950 54.840 0.055 0.000 0.745 690 L CB -0.975 41.115 42.059 0.053 0.000 0.898 690 L HN 0.195 nan 8.230 nan 0.000 0.433 691 H N -0.104 118.966 119.070 -0.000 0.000 2.265 691 H HA -0.245 4.311 4.556 -0.000 0.000 0.293 691 H C 2.553 177.881 175.328 -0.000 0.000 1.089 691 H CA 2.672 58.720 56.048 -0.000 0.000 1.244 691 H CB -0.088 29.674 29.762 -0.000 0.000 1.355 691 H HN 0.281 nan 8.280 nan 0.000 0.485 692 R N -0.589 119.963 120.500 0.086 0.000 2.083 692 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 692 R C 2.113 178.401 176.300 -0.019 0.000 1.137 692 R CA 1.561 57.672 56.100 0.019 0.000 0.951 692 R CB -0.275 30.052 30.300 0.044 0.000 0.851 692 R HN 0.264 nan 8.270 nan 0.000 0.434 693 L N 0.839 122.060 121.223 -0.004 0.000 2.187 693 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 693 L C 2.083 178.935 176.870 -0.030 0.000 1.100 693 L CA 1.464 56.297 54.840 -0.011 0.000 0.765 693 L CB -0.494 41.565 42.059 0.000 0.000 0.904 693 L HN 0.273 nan 8.230 nan 0.000 0.437 694 L N -1.632 119.559 121.223 -0.052 0.000 2.313 694 L HA -0.130 4.209 4.340 -0.000 0.000 0.214 694 L C 2.435 179.256 176.870 -0.082 0.000 1.119 694 L CA 0.523 55.323 54.840 -0.066 0.000 0.809 694 L CB -0.300 41.712 42.059 -0.079 0.000 0.933 694 L HN 0.386 nan 8.230 nan 0.000 0.449 695 Q N -0.128 119.611 119.800 -0.102 0.000 2.062 695 Q HA -0.077 4.263 4.340 -0.000 0.000 0.196 695 Q C 0.421 176.391 176.000 -0.049 0.000 0.967 695 Q CA 0.405 56.156 55.803 -0.087 0.000 0.832 695 Q CB -0.223 28.456 28.738 -0.099 0.000 0.899 695 Q HN 0.417 nan 8.270 nan 0.000 0.442 696 D N 0.000 120.378 120.400 -0.037 0.000 6.856 696 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 696 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 696 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683