============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 14 0.900 -4.844 15.336 3.998 -99.200 -91.000 TRP 18 1.040 -2.505 4.262 -2.983 -99.200 -91.000 TRP6 18 1.020 -1.507 5.070 -0.957 -99.200 -91.000 TYR 19 0.840 -5.438 6.515 4.771 -99.200 -91.000 HIS 20 0.900 -9.933 1.312 0.190 -99.200 -91.000 HIS 34 0.900 -9.224 -8.454 -11.733 -99.200 -91.000 PHE 38 1.000 -1.304 -0.729 -4.403 -99.200 -91.000 TYR 49 0.840 -1.483 4.759 8.201 -99.200 -91.000 TRP 55 1.040 1.967 -12.018 -5.040 -99.200 -91.000 TRP6 55 1.020 1.931 -10.208 -6.606 -99.200 -91.000 HIS 61 0.900 -0.803 -11.028 7.349 -99.200 -91.000 PHE 62 1.000 3.672 -8.682 2.122 -99.200 -91.000 TYR 71 0.840 6.240 6.100 5.936 -99.200 -91.000 PHE 78 1.000 11.205 7.946 -2.443 -99.200 -91.000 HIS 87 0.900 11.720 5.343 -7.458 -99.200 -91.000 HIS 104 0.900 1.903 -6.459 -11.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcrA2 GLY 1 HA2 -0.01 -0.04 0.16 -0.51 4.01 3.61 2dcrA2 GLY 1 HA3 -0.01 -0.07 0.17 -0.51 4.01 3.59 2dcrA2 SER 2 H -0.02 0.12 0.06 -0.55 8.46 8.08 2dcrA2 SER 2 HA -0.02 -0.05 0.53 -0.75 4.49 4.20 2dcrA2 SER 2 HB2 -0.03 0.04 0.19 -0.04 3.95 4.11 2dcrA2 SER 2 HB3 -0.03 -0.00 0.02 -0.04 3.93 3.88 2dcrA2 SER 3 H -0.02 0.06 0.23 -0.55 8.46 8.18 2dcrA2 SER 3 HA -0.03 0.21 0.67 -0.75 4.49 4.59 2dcrA2 SER 3 HB2 -0.02 0.24 -0.05 -0.04 3.95 4.09 2dcrA2 SER 3 HB3 -0.02 -0.10 0.13 -0.04 3.93 3.91 2dcrA2 GLY 4 H -0.02 0.09 0.12 -0.55 8.43 8.07 2dcrA2 GLY 4 HA2 -0.02 0.03 0.35 -0.51 4.01 3.87 2dcrA2 GLY 4 HA3 -0.03 0.05 0.49 -0.51 4.01 4.01 2dcrA2 SER 5 H -0.03 0.21 0.22 -0.55 8.46 8.32 2dcrA2 SER 5 HA 0.00 -0.06 0.30 -0.75 4.49 3.98 2dcrA2 SER 5 HB2 -0.00 0.16 -0.02 -0.04 3.95 4.05 2dcrA2 SER 5 HB3 0.01 -0.01 0.18 -0.04 3.93 4.07 2dcrA2 SER 6 H -0.00 -0.01 -0.31 -0.55 8.46 7.59 2dcrA2 SER 6 HA 0.01 0.22 0.70 -0.75 4.49 4.67 2dcrA2 SER 6 HB2 -0.00 -0.02 -0.04 -0.04 3.95 3.84 2dcrA2 SER 6 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2dcrA2 GLY 7 H 0.01 -0.06 -0.20 -0.55 8.43 7.64 2dcrA2 GLY 7 HA2 0.04 -0.06 0.37 -0.51 4.01 3.85 2dcrA2 GLY 7 HA3 0.02 0.24 0.65 -0.51 4.01 4.41 2dcrA2 GLU 8 H 0.05 0.13 0.14 -0.55 8.60 8.37 2dcrA2 GLU 8 HA -0.02 0.26 0.75 -0.75 4.29 4.53 2dcrA2 GLU 8 HB2 -0.01 -0.06 0.04 -0.04 2.09 2.01 2dcrA2 GLU 8 HB3 -0.10 0.13 0.10 -0.04 1.99 2.08 2dcrA2 GLU 8 HG2 -0.09 0.17 0.00 -0.04 2.34 2.38 2dcrA2 GLU 8 HG3 -0.05 0.14 -0.05 -0.04 2.34 2.35 2dcrA2 VAL 9 H 0.04 0.04 0.05 -0.55 8.24 7.83 2dcrA2 VAL 9 HA 0.10 0.05 0.17 -0.75 4.13 3.70 2dcrA2 VAL 9 HB 0.02 0.01 0.04 -0.04 2.12 2.16 2dcrA2 VAL 9 HG13 0.01 0.04 -0.12 -0.04 0.97 0.85 2dcrA2 VAL 9 HG23 0.04 0.00 0.06 -0.04 0.95 1.01 2dcrA2 GLN 10 H 0.01 0.06 -0.19 -0.55 8.47 7.80 2dcrA2 GLN 10 HA 0.02 0.06 0.23 -0.75 4.36 3.91 2dcrA2 GLN 10 HB2 0.01 0.04 -0.09 -0.04 2.15 2.06 2dcrA2 GLN 10 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 2dcrA2 GLN 10 HG2 0.02 -0.08 -0.02 -0.04 2.40 2.27 2dcrA2 GLN 10 HG3 0.02 0.05 -0.03 -0.04 2.39 2.39 2dcrA2 GLN 10 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.90 2dcrA2 GLN 10 HE22 0.04 0.03 -0.06 -0.04 7.69 7.67 2dcrA2 LYS 11 H -0.03 0.27 -0.62 -0.55 8.42 7.48 2dcrA2 LYS 11 HA -0.07 0.05 0.64 -0.75 4.32 4.20 2dcrA2 LYS 11 HB2 -0.10 0.17 -0.02 -0.04 1.87 1.88 2dcrA2 LYS 11 HB3 -0.14 0.03 -0.01 -0.04 1.79 1.63 2dcrA2 LYS 11 HG2 -0.06 -0.02 0.02 -0.04 1.46 1.36 2dcrA2 LYS 11 HG3 -0.05 -0.13 0.00 -0.04 1.46 1.24 2dcrA2 LYS 11 HD2 -0.09 0.04 0.03 -0.04 1.69 1.62 2dcrA2 LYS 11 HD3 -0.09 0.04 0.02 -0.04 1.68 1.61 2dcrA2 LYS 11 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.90 2dcrA2 LYS 11 HE3 -0.05 0.01 0.01 -0.04 2.99 2.91 2dcrA2 PRO 12 HA -0.12 0.09 0.48 -0.51 4.44 4.39 2dcrA2 PRO 12 HB2 -0.62 -0.18 -0.00 -0.04 2.28 1.45 2dcrA2 PRO 12 HB3 -0.21 0.09 0.11 -0.04 2.02 1.96 2dcrA2 PRO 12 HG2 -0.71 -0.00 -0.08 -0.04 2.03 1.20 2dcrA2 PRO 12 HG3 -0.46 0.09 0.03 -0.04 2.03 1.64 2dcrA2 PRO 12 HD2 -0.18 0.12 0.16 -0.04 3.68 3.74 2dcrA2 PRO 12 HD3 -0.13 0.17 0.16 -0.04 3.65 3.81 2dcrA2 LEU 13 H -0.12 0.15 0.18 -0.55 8.37 8.03 2dcrA2 LEU 13 HA -0.24 0.07 0.45 -0.75 4.35 3.88 2dcrA2 LEU 13 HB2 -0.12 -0.04 0.20 -0.04 1.64 1.64 2dcrA2 LEU 13 HB3 -0.15 0.04 0.11 -0.04 1.64 1.60 2dcrA2 LEU 13 HG -0.33 -0.03 0.09 -0.04 1.64 1.34 2dcrA2 LEU 13 HD13 -0.29 -0.02 0.04 -0.04 0.93 0.62 2dcrA2 LEU 13 HD23 -1.12 0.03 -0.17 -0.04 0.89 -0.41 2dcrA2 HIS 14 H -0.17 0.03 -0.24 -0.55 8.41 7.49 2dcrA2 HIS 14 HA 0.04 0.11 0.29 -0.75 4.63 4.31 2dcrA2 HIS 14 HB2 0.05 0.08 0.16 -0.04 3.26 3.51 2dcrA2 HIS 14 HB3 0.01 -0.06 0.07 -0.04 3.20 3.17 2dcrA2 HIS 14 HD2 0.00 -0.04 0.02 -0.04 6.97 6.91 2dcrA2 HIS 14 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 2dcrA2 GLU 15 H -0.23 0.25 -0.80 -0.55 8.60 7.28 2dcrA2 GLU 15 HA -0.06 0.31 0.70 -0.75 4.29 4.49 2dcrA2 GLU 15 HB2 -0.19 -0.02 -0.01 -0.04 2.09 1.82 2dcrA2 GLU 15 HB3 -0.09 -0.03 0.17 -0.04 1.99 2.00 2dcrA2 GLU 15 HG2 0.07 0.19 -0.05 -0.04 2.34 2.51 2dcrA2 GLU 15 HG3 -0.32 -0.18 -0.42 -0.04 2.34 1.39 2dcrA2 GLN 16 H -0.26 0.30 -0.02 -0.55 8.47 7.94 2dcrA2 GLN 16 HA -0.45 0.06 0.67 -0.75 4.36 3.88 2dcrA2 GLN 16 HB2 -0.88 0.13 0.11 -0.04 2.15 1.47 2dcrA2 GLN 16 HB3 -2.07 -0.25 0.13 -0.04 2.02 -0.21 2dcrA2 GLN 16 HG2 -0.42 0.15 0.10 -0.04 2.40 2.18 2dcrA2 GLN 16 HG3 -0.81 -0.13 0.05 -0.04 2.39 1.45 2dcrA2 GLN 16 HE21 -0.15 0.17 -0.47 -0.04 6.97 6.49 2dcrA2 GLN 16 HE22 -0.06 0.42 -0.08 -0.04 7.69 7.92 2dcrA2 LEU 17 H -0.83 -0.04 0.16 -0.55 8.37 7.11 2dcrA2 LEU 17 HA -0.24 0.32 0.77 -0.75 4.35 4.44 2dcrA2 LEU 17 HB2 -0.10 0.05 0.02 -0.04 1.64 1.57 2dcrA2 LEU 17 HB3 -0.14 0.12 0.05 -0.04 1.64 1.63 2dcrA2 LEU 17 HG -0.13 -0.13 0.10 -0.04 1.64 1.44 2dcrA2 LEU 17 HD13 0.03 0.02 -0.01 -0.04 0.93 0.93 2dcrA2 LEU 17 HD23 -0.15 -0.03 0.05 -0.04 0.89 0.73 2dcrA2 TRP 18 H -0.81 -0.07 0.13 -0.55 7.97 6.67 2dcrA2 TRP 18 HA 0.11 0.51 0.62 -0.75 4.62 5.11 2dcrA2 TRP 18 HB2 0.22 -0.09 0.11 -0.04 3.23 3.42 2dcrA2 TRP 18 HB3 -0.06 0.05 0.14 -0.04 3.23 3.31 2dcrA2 TRP 18 HD1 0.11 0.05 0.01 -0.04 7.22 7.35 2dcrA2 TRP 18 HE1 0.09 -0.02 -0.02 -0.04 10.20 10.21 2dcrA2 TRP 18 HE3 0.16 0.02 -0.48 -0.04 7.59 7.25 2dcrA2 TRP 18 HZ2 -0.03 -0.01 -0.00 -0.04 7.44 7.35 2dcrA2 TRP 18 HZ3 -0.13 0.01 -0.07 -0.04 7.13 6.90 2dcrA2 TRP 18 HH2 -0.15 -0.08 -0.08 -0.04 7.19 6.84 2dcrA2 TYR 19 H -0.28 0.01 -0.77 -0.55 8.29 6.71 2dcrA2 TYR 19 HA 0.25 0.12 0.83 -0.75 4.56 5.00 2dcrA2 TYR 19 HB2 -0.34 -0.12 0.03 -0.04 3.06 2.60 2dcrA2 TYR 19 HB3 -0.31 0.13 -0.02 -0.04 2.98 2.74 2dcrA2 TYR 19 HD2 -0.04 0.11 -0.04 -0.04 7.15 7.14 2dcrA2 TYR 19 HE2 0.04 0.02 -0.14 -0.04 6.85 6.74 2dcrA2 HIS 20 H 0.18 0.61 0.32 -0.55 8.41 8.97 2dcrA2 HIS 20 HA -0.18 0.22 0.71 -0.75 4.63 4.62 2dcrA2 HIS 20 HB2 0.01 0.01 0.04 -0.04 3.26 3.28 2dcrA2 HIS 20 HB3 -0.04 -0.05 0.09 -0.04 3.20 3.16 2dcrA2 HIS 20 HD2 -0.02 -0.02 -0.02 -0.04 6.97 6.87 2dcrA2 HIS 20 HE1 0.03 0.03 -0.43 -0.04 7.75 7.33 2dcrA2 GLY 21 H -0.80 0.05 -0.07 -0.55 8.43 7.06 2dcrA2 GLY 21 HA2 -0.22 0.01 0.19 -0.51 4.01 3.49 2dcrA2 GLY 21 HA3 -0.16 0.13 0.44 -0.51 4.01 3.91 2dcrA2 ALA 22 H 0.06 0.16 0.07 -0.55 8.40 8.14 2dcrA2 ALA 22 HA 0.13 -0.07 0.64 -0.75 4.34 4.28 2dcrA2 ALA 22 HB3 0.07 0.02 0.14 -0.04 1.41 1.61 2dcrA2 ILE 23 H 0.08 0.34 0.21 -0.55 8.25 8.33 2dcrA2 ILE 23 HA 0.03 0.17 0.77 -0.75 4.18 4.39 2dcrA2 ILE 23 HB 0.02 0.03 0.00 -0.04 1.89 1.89 2dcrA2 ILE 23 HG12 0.02 -0.05 -0.24 -0.04 1.49 1.18 2dcrA2 ILE 23 HG13 0.00 0.05 -0.16 -0.04 1.21 1.07 2dcrA2 ILE 23 HG23 0.05 0.03 -0.19 -0.04 0.93 0.78 2dcrA2 ILE 23 HD13 -0.07 -0.02 -0.20 -0.04 0.88 0.55 2dcrA2 PRO 24 HA 0.01 0.16 0.44 -0.51 4.44 4.54 2dcrA2 PRO 24 HB2 -0.00 -0.17 0.06 -0.04 2.28 2.13 2dcrA2 PRO 24 HB3 0.00 0.11 0.11 -0.04 2.02 2.21 2dcrA2 PRO 24 HG2 0.00 -0.22 0.06 -0.04 2.03 1.83 2dcrA2 PRO 24 HG3 0.00 0.12 0.08 -0.04 2.03 2.19 2dcrA2 PRO 24 HD2 0.01 0.11 0.22 -0.04 3.68 3.99 2dcrA2 PRO 24 HD3 0.01 0.25 0.22 -0.04 3.65 4.09 2dcrA2 ARG 25 H -0.01 0.17 0.14 -0.55 8.46 8.20 2dcrA2 ARG 25 HA -0.00 0.14 0.36 -0.75 4.34 4.09 2dcrA2 ARG 25 HB2 -0.07 0.09 0.05 -0.04 1.90 1.93 2dcrA2 ARG 25 HB3 -0.06 0.02 0.09 -0.04 1.80 1.81 2dcrA2 ARG 25 HG2 -0.04 -0.13 0.05 -0.04 1.67 1.50 2dcrA2 ARG 25 HG3 -0.05 0.05 -0.27 -0.04 1.67 1.37 2dcrA2 ARG 25 HD2 -0.16 0.05 -0.03 -0.04 3.22 3.05 2dcrA2 ARG 25 HD3 -0.11 -0.01 0.01 -0.04 3.22 3.08 2dcrA2 ALA 26 H -0.01 0.02 -0.31 -0.55 8.40 7.55 2dcrA2 ALA 26 HA -0.01 0.13 0.43 -0.75 4.34 4.14 2dcrA2 ALA 26 HB3 -0.01 0.01 0.03 -0.04 1.41 1.41 2dcrA2 GLU 27 H -0.00 0.11 -0.25 -0.55 8.60 7.91 2dcrA2 GLU 27 HA -0.01 0.08 0.18 -0.75 4.29 3.79 2dcrA2 GLU 27 HB2 -0.01 0.11 0.06 -0.04 2.09 2.21 2dcrA2 GLU 27 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.97 2dcrA2 GLU 27 HG2 -0.00 -0.11 -0.02 -0.04 2.34 2.16 2dcrA2 GLU 27 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 2dcrA2 VAL 28 H -0.01 0.23 -0.42 -0.55 8.24 7.48 2dcrA2 VAL 28 HA -0.03 0.03 0.26 -0.75 4.13 3.63 2dcrA2 VAL 28 HB 0.01 0.17 0.04 -0.04 2.12 2.30 2dcrA2 VAL 28 HG13 0.04 0.00 -0.25 -0.04 0.97 0.72 2dcrA2 VAL 28 HG23 0.02 0.03 -0.06 -0.04 0.95 0.90 2dcrA2 ALA 29 H 0.01 0.30 -0.16 -0.55 8.40 8.00 2dcrA2 ALA 29 HA 0.02 -0.00 0.20 -0.75 4.34 3.80 2dcrA2 ALA 29 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2dcrA2 GLU 30 H -0.01 0.21 -0.58 -0.55 8.60 7.68 2dcrA2 GLU 30 HA -0.00 0.05 0.58 -0.75 4.29 4.16 2dcrA2 GLU 30 HB2 -0.00 -0.07 0.05 -0.04 2.09 2.02 2dcrA2 GLU 30 HB3 -0.01 0.14 0.10 -0.04 1.99 2.18 2dcrA2 GLU 30 HG2 -0.00 -0.08 -0.03 -0.04 2.34 2.18 2dcrA2 GLU 30 HG3 -0.00 0.06 -0.27 -0.04 2.34 2.08 2dcrA2 LEU 31 H -0.02 0.44 -0.11 -0.55 8.37 8.13 2dcrA2 LEU 31 HA -0.00 0.07 0.58 -0.75 4.35 4.24 2dcrA2 LEU 31 HB2 -0.09 0.03 0.03 -0.04 1.64 1.58 2dcrA2 LEU 31 HB3 -0.09 -0.06 -0.08 -0.04 1.64 1.37 2dcrA2 LEU 31 HG -0.06 0.19 -0.07 -0.04 1.64 1.66 2dcrA2 LEU 31 HD13 -0.32 -0.03 -0.14 -0.04 0.93 0.40 2dcrA2 LEU 31 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.76 2dcrA2 LEU 32 H -0.00 0.44 0.04 -0.55 8.37 8.30 2dcrA2 LEU 32 HA 0.03 -0.01 0.56 -0.75 4.35 4.17 2dcrA2 LEU 32 HB2 0.04 0.01 -0.08 -0.04 1.64 1.57 2dcrA2 LEU 32 HB3 0.07 -0.06 0.00 -0.04 1.64 1.61 2dcrA2 LEU 32 HG 0.02 0.22 -0.17 -0.04 1.64 1.67 2dcrA2 LEU 32 HD13 0.09 0.01 -0.28 -0.04 0.93 0.71 2dcrA2 LEU 32 HD23 0.02 -0.02 -0.33 -0.04 0.89 0.52 2dcrA2 VAL 33 H 0.06 -0.05 0.18 -0.55 8.24 7.87 2dcrA2 VAL 33 HA -0.08 0.25 0.80 -0.75 4.13 4.34 2dcrA2 VAL 33 HB 0.03 -0.06 -0.00 -0.04 2.12 2.05 2dcrA2 VAL 33 HG13 -0.23 -0.01 -0.03 -0.04 0.97 0.66 2dcrA2 VAL 33 HG23 0.00 0.09 -0.30 -0.04 0.95 0.70 2dcrA2 HIS 34 H 0.11 -0.01 0.18 -0.55 8.41 8.14 2dcrA2 HIS 34 HA 0.00 0.19 0.85 -0.75 4.63 4.92 2dcrA2 HIS 34 HB2 0.02 -0.06 0.00 -0.04 3.26 3.19 2dcrA2 HIS 34 HB3 0.00 0.11 -0.02 -0.04 3.20 3.25 2dcrA2 HIS 34 HD2 0.01 -0.04 -0.08 -0.04 6.97 6.81 2dcrA2 HIS 34 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 2dcrA2 SER 35 H 0.04 0.17 0.11 -0.55 8.46 8.24 2dcrA2 SER 35 HA 0.11 0.16 0.55 -0.75 4.49 4.55 2dcrA2 SER 35 HB2 -0.29 0.08 0.11 -0.04 3.95 3.81 2dcrA2 SER 35 HB3 -0.13 -0.21 0.15 -0.04 3.93 3.70 2dcrA2 GLY 36 H 0.40 0.63 0.40 -0.55 8.43 9.32 2dcrA2 GLY 36 HA2 0.71 0.05 0.38 -0.51 4.01 4.64 2dcrA2 GLY 36 HA3 0.41 0.14 0.75 -0.51 4.01 4.80 2dcrA2 ASP 37 H 0.21 0.54 0.08 -0.55 8.40 8.68 2dcrA2 ASP 37 HA 0.01 0.12 0.48 -0.75 4.63 4.49 2dcrA2 ASP 37 HB2 0.11 0.03 0.26 -0.04 2.71 3.07 2dcrA2 ASP 37 HB3 0.05 0.08 0.02 -0.04 2.70 2.81 2dcrA2 PHE 38 H -0.38 0.49 0.55 -0.55 8.34 8.46 2dcrA2 PHE 38 HA 0.07 0.27 1.01 -0.75 4.62 5.21 2dcrA2 PHE 38 HB2 -0.02 0.01 0.08 -0.04 3.15 3.17 2dcrA2 PHE 38 HB3 0.01 -0.02 0.00 -0.04 3.06 3.01 2dcrA2 PHE 38 HD2 -0.06 0.02 -0.09 -0.04 7.28 7.10 2dcrA2 PHE 38 HE2 -0.49 -0.06 -0.18 -0.04 7.38 6.60 2dcrA2 PHE 38 HZ -0.15 -0.04 -0.15 -0.04 7.32 6.94 2dcrA2 LEU 39 H 0.24 0.66 0.43 -0.55 8.37 9.16 2dcrA2 LEU 39 HA 0.36 0.08 0.66 -0.75 4.35 4.69 2dcrA2 LEU 39 HB2 0.19 0.16 0.18 -0.04 1.64 2.13 2dcrA2 LEU 39 HB3 0.01 0.00 -0.03 -0.04 1.64 1.58 2dcrA2 LEU 39 HG 0.06 -0.01 -0.03 -0.04 1.64 1.62 2dcrA2 LEU 39 HD13 0.06 -0.02 -0.38 -0.04 0.93 0.56 2dcrA2 LEU 39 HD23 -0.23 -0.01 -0.12 -0.04 0.89 0.49 2dcrA2 VAL 40 H 0.49 0.84 0.37 -0.55 8.24 9.39 2dcrA2 VAL 40 HA 0.20 0.26 1.05 -0.75 4.13 4.89 2dcrA2 VAL 40 HB 0.67 -0.06 0.10 -0.04 2.12 2.80 2dcrA2 VAL 40 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.91 2dcrA2 VAL 40 HG23 -0.14 -0.03 -0.11 -0.04 0.95 0.63 2dcrA2 ARG 41 H 0.22 0.77 0.36 -0.55 8.46 9.26 2dcrA2 ARG 41 HA 0.22 0.28 0.92 -0.75 4.34 5.01 2dcrA2 ARG 41 HB2 0.12 0.02 0.29 -0.04 1.90 2.28 2dcrA2 ARG 41 HB3 0.11 -0.05 -0.07 -0.04 1.80 1.75 2dcrA2 ARG 41 HG2 0.14 0.09 -0.09 -0.04 1.67 1.77 2dcrA2 ARG 41 HG3 0.12 0.07 -0.23 -0.04 1.67 1.59 2dcrA2 ARG 41 HD2 0.05 0.14 -0.23 -0.04 3.22 3.14 2dcrA2 ARG 41 HD3 0.07 -0.06 -0.19 -0.04 3.22 2.99 2dcrA2 GLU 42 H 0.20 0.19 0.30 -0.55 8.60 8.74 2dcrA2 GLU 42 HA 0.27 0.08 1.02 -0.75 4.29 4.91 2dcrA2 GLU 42 HB2 0.35 -0.10 -0.19 -0.04 2.09 2.10 2dcrA2 GLU 42 HB3 0.12 0.05 0.04 -0.04 1.99 2.16 2dcrA2 GLU 42 HG2 -0.05 0.12 0.11 -0.04 2.34 2.47 2dcrA2 GLU 42 HG3 -0.31 -0.08 -0.18 -0.04 2.34 1.73 2dcrA2 SER 43 H 0.04 0.54 0.27 -0.55 8.46 8.76 2dcrA2 SER 43 HA 0.04 0.10 0.47 -0.75 4.49 4.34 2dcrA2 SER 43 HB2 0.03 0.14 0.05 -0.04 3.95 4.13 2dcrA2 SER 43 HB3 0.00 -0.04 0.05 -0.04 3.93 3.90 2dcrA2 GLN 44 H 0.01 0.15 0.08 -0.55 8.47 8.16 2dcrA2 GLN 44 HA 0.01 0.18 0.60 -0.75 4.36 4.39 2dcrA2 GLN 44 HB2 0.00 -0.02 0.23 -0.04 2.15 2.32 2dcrA2 GLN 44 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 2dcrA2 GLN 44 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 2dcrA2 GLN 44 HG3 -0.01 0.01 0.05 -0.04 2.39 2.40 2dcrA2 GLN 44 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.94 2dcrA2 GLN 44 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2dcrA2 GLY 45 H 0.01 0.44 0.03 -0.55 8.43 8.36 2dcrA2 GLY 45 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 2dcrA2 GLY 45 HA3 0.00 0.08 0.40 -0.51 4.01 3.99 2dcrA2 LYS 46 H -0.00 0.01 -0.96 -0.55 8.42 6.91 2dcrA2 LYS 46 HA -0.01 0.11 0.56 -0.75 4.32 4.22 2dcrA2 LYS 46 HB2 -0.00 -0.08 -0.04 -0.04 1.87 1.71 2dcrA2 LYS 46 HB3 -0.01 0.01 -0.14 -0.04 1.79 1.60 2dcrA2 LYS 46 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.41 2dcrA2 LYS 46 HG3 -0.01 0.00 0.00 -0.04 1.46 1.42 2dcrA2 LYS 46 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 2dcrA2 LYS 46 HD3 -0.00 0.03 -0.13 -0.04 1.68 1.54 2dcrA2 LYS 46 HE2 -0.00 -0.04 -0.10 -0.04 2.99 2.81 2dcrA2 LYS 46 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 2dcrA2 GLN 47 H -0.03 0.17 0.03 -0.55 8.47 8.09 2dcrA2 GLN 47 HA -0.13 0.13 0.49 -0.75 4.36 4.09 2dcrA2 GLN 47 HB2 -0.04 -0.00 0.16 -0.04 2.15 2.23 2dcrA2 GLN 47 HB3 -0.06 0.01 0.15 -0.04 2.02 2.07 2dcrA2 GLN 47 HG2 -0.03 0.02 -0.04 -0.04 2.40 2.30 2dcrA2 GLN 47 HG3 -0.03 0.04 -0.06 -0.04 2.39 2.30 2dcrA2 GLN 47 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 2dcrA2 GLN 47 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 2dcrA2 GLU 48 H -0.12 0.46 -0.40 -0.55 8.60 8.00 2dcrA2 GLU 48 HA -0.07 0.13 0.69 -0.75 4.29 4.28 2dcrA2 GLU 48 HB2 -0.01 0.07 -0.14 -0.04 2.09 1.97 2dcrA2 GLU 48 HB3 -0.01 -0.11 -0.06 -0.04 1.99 1.77 2dcrA2 GLU 48 HG2 0.05 0.03 -0.18 -0.04 2.34 2.20 2dcrA2 GLU 48 HG3 0.06 0.09 0.06 -0.04 2.34 2.51 2dcrA2 TYR 49 H 0.10 0.18 0.12 -0.55 8.29 8.13 2dcrA2 TYR 49 HA 0.11 0.17 0.86 -0.75 4.56 4.95 2dcrA2 TYR 49 HB2 0.08 -0.03 0.07 -0.04 3.06 3.14 2dcrA2 TYR 49 HB3 0.11 0.07 0.07 -0.04 2.98 3.20 2dcrA2 TYR 49 HD2 0.14 0.12 -0.17 -0.04 7.15 7.20 2dcrA2 TYR 49 HE2 0.18 -0.02 -0.13 -0.04 6.85 6.84 2dcrA2 VAL 50 H 0.29 0.87 0.30 -0.55 8.24 9.16 2dcrA2 VAL 50 HA 0.14 0.04 0.93 -0.75 4.13 4.49 2dcrA2 VAL 50 HB 0.13 -0.01 -0.19 -0.04 2.12 2.01 2dcrA2 VAL 50 HG13 0.10 0.05 -0.28 -0.04 0.97 0.79 2dcrA2 VAL 50 HG23 0.10 -0.00 -0.50 -0.04 0.95 0.51 2dcrA2 LEU 51 H 0.12 0.71 0.24 -0.55 8.37 8.89 2dcrA2 LEU 51 HA 0.08 0.17 0.93 -0.75 4.35 4.79 2dcrA2 LEU 51 HB2 0.01 -0.07 0.00 -0.04 1.64 1.54 2dcrA2 LEU 51 HB3 0.15 -0.04 0.02 -0.04 1.64 1.73 2dcrA2 LEU 51 HG 0.03 0.05 -0.12 -0.04 1.64 1.56 2dcrA2 LEU 51 HD13 -0.26 -0.00 -0.07 -0.04 0.93 0.56 2dcrA2 LEU 51 HD23 -0.13 -0.02 -0.15 -0.04 0.89 0.55 2dcrA2 SER 52 H 0.14 0.62 0.27 -0.55 8.46 8.94 2dcrA2 SER 52 HA 0.07 0.17 0.55 -0.75 4.49 4.53 2dcrA2 SER 52 HB2 0.08 -0.06 -0.01 -0.04 3.95 3.92 2dcrA2 SER 52 HB3 0.07 0.10 0.04 -0.04 3.93 4.09 2dcrA2 VAL 53 H 0.10 0.38 0.09 -0.55 8.24 8.26 2dcrA2 VAL 53 HA 0.20 0.33 1.00 -0.75 4.13 4.90 2dcrA2 VAL 53 HB 0.20 -0.03 -0.18 -0.04 2.12 2.07 2dcrA2 VAL 53 HG13 0.12 -0.03 -0.16 -0.04 0.97 0.87 2dcrA2 VAL 53 HG23 0.24 0.02 -0.20 -0.04 0.95 0.97 2dcrA2 LEU 54 H 0.22 0.65 0.20 -0.55 8.37 8.89 2dcrA2 LEU 54 HA 0.17 0.09 0.35 -0.75 4.35 4.20 2dcrA2 LEU 54 HB2 0.11 0.06 -0.08 -0.04 1.64 1.69 2dcrA2 LEU 54 HB3 0.15 0.04 0.06 -0.04 1.64 1.86 2dcrA2 LEU 54 HG 0.07 -0.23 -0.41 -0.04 1.64 1.03 2dcrA2 LEU 54 HD13 0.06 0.02 -0.43 -0.04 0.93 0.54 2dcrA2 LEU 54 HD23 0.02 0.06 -0.55 -0.04 0.89 0.38 2dcrA2 TRP 55 H 0.29 0.69 0.02 -0.55 7.97 8.43 2dcrA2 TRP 55 HA 0.08 0.06 0.93 -0.75 4.62 4.94 2dcrA2 TRP 55 HB2 0.11 -0.01 -0.15 -0.04 3.23 3.14 2dcrA2 TRP 55 HB3 0.08 0.07 0.16 -0.04 3.23 3.50 2dcrA2 TRP 55 HD1 0.06 0.03 -0.10 -0.04 7.22 7.17 2dcrA2 TRP 55 HE1 0.03 0.14 -0.23 -0.04 10.20 10.10 2dcrA2 TRP 55 HE3 0.12 0.08 0.05 -0.04 7.59 7.79 2dcrA2 TRP 55 HZ2 0.01 0.22 0.06 -0.04 7.44 7.69 2dcrA2 TRP 55 HZ3 0.21 0.02 -0.01 -0.04 7.13 7.31 2dcrA2 TRP 55 HH2 -0.06 0.10 -0.03 -0.04 7.19 7.16 2dcrA2 ASP 56 H -0.23 0.15 0.06 -0.55 8.40 7.83 2dcrA2 ASP 56 HA -0.15 0.04 0.32 -0.75 4.63 4.09 2dcrA2 ASP 56 HB2 -0.32 0.00 -0.01 -0.04 2.71 2.34 2dcrA2 ASP 56 HB3 -0.09 0.16 -0.15 -0.04 2.70 2.58 2dcrA2 GLY 57 H -0.00 0.02 -0.27 -0.55 8.43 7.63 2dcrA2 GLY 57 HA2 0.00 0.04 0.16 -0.51 4.01 3.71 2dcrA2 GLY 57 HA3 -0.00 0.14 0.38 -0.51 4.01 4.02 2dcrA2 LEU 58 H 0.09 0.25 -0.77 -0.55 8.37 7.39 2dcrA2 LEU 58 HA 0.06 0.23 0.75 -0.75 4.35 4.63 2dcrA2 LEU 58 HB2 0.06 0.04 -0.13 -0.04 1.64 1.58 2dcrA2 LEU 58 HB3 0.12 0.12 0.12 -0.04 1.64 1.96 2dcrA2 LEU 58 HG 0.06 -0.02 -0.05 -0.04 1.64 1.60 2dcrA2 LEU 58 HD13 0.05 -0.01 -0.33 -0.04 0.93 0.60 2dcrA2 LEU 58 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 2dcrA2 PRO 59 HA 0.10 0.09 0.37 -0.51 4.44 4.49 2dcrA2 PRO 59 HB2 0.05 0.05 0.01 -0.04 2.28 2.36 2dcrA2 PRO 59 HB3 0.06 -0.01 -0.08 -0.04 2.02 1.95 2dcrA2 PRO 59 HG2 0.05 0.03 0.12 -0.04 2.03 2.18 2dcrA2 PRO 59 HG3 0.03 0.02 0.07 -0.04 2.03 2.12 2dcrA2 PRO 59 HD2 0.05 0.11 0.20 -0.04 3.68 3.99 2dcrA2 PRO 59 HD3 0.05 0.22 0.03 -0.04 3.65 3.90 2dcrA2 ARG 60 H 0.08 0.52 0.48 -0.55 8.46 8.99 2dcrA2 ARG 60 HA -0.21 0.05 0.41 -0.75 4.34 3.83 2dcrA2 ARG 60 HB2 -0.03 -0.03 0.11 -0.04 1.90 1.91 2dcrA2 ARG 60 HB3 -0.91 -0.10 0.05 -0.04 1.80 0.81 2dcrA2 ARG 60 HG2 0.14 0.24 0.18 -0.04 1.67 2.19 2dcrA2 ARG 60 HG3 0.17 -0.09 0.04 -0.04 1.67 1.74 2dcrA2 ARG 60 HD2 -0.07 -0.07 -0.00 -0.04 3.22 3.03 2dcrA2 ARG 60 HD3 -0.10 0.02 -0.01 -0.04 3.22 3.08 2dcrA2 HIS 61 H -0.96 0.11 -0.00 -0.55 8.41 7.01 2dcrA2 HIS 61 HA -0.15 0.32 0.87 -0.75 4.63 4.92 2dcrA2 HIS 61 HB2 -0.08 -0.02 0.04 -0.04 3.26 3.16 2dcrA2 HIS 61 HB3 -0.09 0.11 -0.14 -0.04 3.20 3.04 2dcrA2 HIS 61 HD2 -0.10 0.18 -0.06 -0.04 6.97 6.95 2dcrA2 HIS 61 HE1 -0.06 -0.01 0.02 -0.04 7.75 7.65 2dcrA2 PHE 62 H -0.17 0.26 0.01 -0.55 8.34 7.88 2dcrA2 PHE 62 HA -0.05 0.07 0.76 -0.75 4.62 4.65 2dcrA2 PHE 62 HB2 -0.08 -0.05 0.01 -0.04 3.15 2.99 2dcrA2 PHE 62 HB3 -0.08 0.10 0.02 -0.04 3.06 3.06 2dcrA2 PHE 62 HD2 -0.12 0.04 -0.10 -0.04 7.28 7.06 2dcrA2 PHE 62 HE2 -0.18 0.02 -0.10 -0.04 7.38 7.08 2dcrA2 PHE 62 HZ -0.19 0.02 -0.05 -0.04 7.32 7.06 2dcrA2 ILE 63 H 0.12 0.12 0.16 -0.55 8.25 8.10 2dcrA2 ILE 63 HA 0.11 0.06 0.79 -0.75 4.18 4.39 2dcrA2 ILE 63 HB 0.08 -0.05 0.13 -0.04 1.89 2.01 2dcrA2 ILE 63 HG12 0.09 0.01 0.03 -0.04 1.49 1.57 2dcrA2 ILE 63 HG13 0.06 -0.02 0.03 -0.04 1.21 1.25 2dcrA2 ILE 63 HG23 0.08 0.05 -0.01 -0.04 0.93 1.00 2dcrA2 ILE 63 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 2dcrA2 ILE 64 H 0.13 0.61 0.18 -0.55 8.25 8.63 2dcrA2 ILE 64 HA 0.07 -0.02 0.56 -0.75 4.18 4.04 2dcrA2 ILE 64 HB 0.22 0.03 -0.01 -0.04 1.89 2.09 2dcrA2 ILE 64 HG12 0.12 -0.06 -0.47 -0.04 1.49 1.04 2dcrA2 ILE 64 HG13 0.13 -0.04 -0.21 -0.04 1.21 1.05 2dcrA2 ILE 64 HG23 0.14 0.02 -0.07 -0.04 0.93 0.98 2dcrA2 ILE 64 HD13 -0.07 0.00 -0.10 -0.04 0.88 0.67 2dcrA2 GLN 65 H 0.11 -0.01 0.08 -0.55 8.47 8.11 2dcrA2 GLN 65 HA 0.07 0.15 0.30 -0.75 4.36 4.13 2dcrA2 GLN 65 HB2 0.19 -0.16 -0.02 -0.04 2.15 2.12 2dcrA2 GLN 65 HB3 0.06 0.04 0.13 -0.04 2.02 2.21 2dcrA2 GLN 65 HG2 0.01 0.15 -0.42 -0.04 2.40 2.09 2dcrA2 GLN 65 HG3 0.02 0.11 0.01 -0.04 2.39 2.49 2dcrA2 GLN 65 HE21 0.02 -0.06 -0.39 -0.04 6.97 6.50 2dcrA2 GLN 65 HE22 -0.07 -0.00 -0.15 -0.04 7.69 7.43 2dcrA2 SER 66 H 0.02 0.24 0.13 -0.55 8.46 8.30 2dcrA2 SER 66 HA -0.20 0.22 0.41 -0.75 4.49 4.16 2dcrA2 SER 66 HB2 0.03 0.23 -0.00 -0.04 3.95 4.17 2dcrA2 SER 66 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.82 2dcrA2 LEU 67 H -0.14 0.11 0.03 -0.55 8.37 7.83 2dcrA2 LEU 67 HA -0.04 0.25 0.86 -0.75 4.35 4.67 2dcrA2 LEU 67 HB2 -0.04 0.05 -0.04 -0.04 1.64 1.57 2dcrA2 LEU 67 HB3 -0.04 0.11 -0.03 -0.04 1.64 1.64 2dcrA2 LEU 67 HG -0.08 -0.34 0.02 -0.04 1.64 1.20 2dcrA2 LEU 67 HD13 -0.04 0.03 -0.11 -0.04 0.93 0.77 2dcrA2 LEU 67 HD23 -0.06 0.08 -0.40 -0.04 0.89 0.47 2dcrA2 ASP 68 H -0.09 -0.15 0.12 -0.55 8.40 7.73 2dcrA2 ASP 68 HA -0.05 0.25 0.72 -0.75 4.63 4.80 2dcrA2 ASP 68 HB2 -0.05 -0.04 -0.08 -0.04 2.71 2.50 2dcrA2 ASP 68 HB3 -0.05 -0.00 0.03 -0.04 2.70 2.65 2dcrA2 ASN 69 H -0.09 0.03 0.13 -0.55 8.53 8.05 2dcrA2 ASN 69 HA -0.08 0.26 0.86 -0.75 4.76 5.04 2dcrA2 ASN 69 HB2 -0.04 0.01 -0.16 -0.04 2.88 2.65 2dcrA2 ASN 69 HB3 -0.05 -0.02 -0.02 -0.04 2.79 2.66 2dcrA2 ASN 69 HD21 -0.02 0.05 0.05 -0.04 7.03 7.07 2dcrA2 ASN 69 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.75 2dcrA2 LEU 70 H -0.20 -0.14 0.07 -0.55 8.37 7.55 2dcrA2 LEU 70 HA -0.11 0.37 0.73 -0.75 4.35 4.58 2dcrA2 LEU 70 HB2 -0.07 -0.08 -0.20 -0.04 1.64 1.24 2dcrA2 LEU 70 HB3 -0.01 0.01 -0.25 -0.04 1.64 1.36 2dcrA2 LEU 70 HG -0.07 -0.24 -0.53 -0.04 1.64 0.76 2dcrA2 LEU 70 HD13 -0.07 0.01 -0.15 -0.04 0.93 0.68 2dcrA2 LEU 70 HD23 -0.05 0.08 -0.32 -0.04 0.89 0.56 2dcrA2 TYR 71 H 0.13 0.34 0.15 -0.55 8.29 8.36 2dcrA2 TYR 71 HA 0.02 0.07 0.45 -0.75 4.56 4.34 2dcrA2 TYR 71 HB2 0.05 -0.00 -0.03 -0.04 3.06 3.04 2dcrA2 TYR 71 HB3 0.01 -0.03 -0.11 -0.04 2.98 2.82 2dcrA2 TYR 71 HD2 0.06 0.19 -0.36 -0.04 7.15 7.00 2dcrA2 TYR 71 HE2 0.09 0.15 -0.17 -0.04 6.85 6.87 2dcrA2 ARG 72 H 0.06 0.23 0.01 -0.55 8.46 8.21 2dcrA2 ARG 72 HA 0.06 0.23 0.71 -0.75 4.34 4.59 2dcrA2 ARG 72 HB2 0.00 0.34 -0.30 -0.04 1.90 1.90 2dcrA2 ARG 72 HB3 0.01 -0.17 -0.41 -0.04 1.80 1.19 2dcrA2 ARG 72 HG2 -0.02 -0.06 -0.16 -0.04 1.67 1.40 2dcrA2 ARG 72 HG3 -0.00 -0.13 -0.03 -0.04 1.67 1.47 2dcrA2 ARG 72 HD2 -0.01 -0.03 -0.09 -0.04 3.22 3.05 2dcrA2 ARG 72 HD3 -0.01 0.18 -0.41 -0.04 3.22 2.94 2dcrA2 LEU 73 H -0.01 0.10 -0.01 -0.55 8.37 7.90 2dcrA2 LEU 73 HA -0.05 0.22 0.96 -0.75 4.35 4.73 2dcrA2 LEU 73 HB2 -0.08 -0.09 -0.09 -0.04 1.64 1.34 2dcrA2 LEU 73 HB3 -0.12 -0.07 0.12 -0.04 1.64 1.53 2dcrA2 LEU 73 HG -0.19 0.23 0.03 -0.04 1.64 1.66 2dcrA2 LEU 73 HD13 -0.11 -0.02 0.06 -0.04 0.93 0.82 2dcrA2 LEU 73 HD23 -0.24 -0.04 -0.04 -0.04 0.89 0.53 2dcrA2 GLU 74 H -0.07 -0.02 0.15 -0.55 8.60 8.10 2dcrA2 GLU 74 HA -0.07 0.14 0.74 -0.75 4.29 4.35 2dcrA2 GLU 74 HB2 -0.10 0.29 0.09 -0.04 2.09 2.33 2dcrA2 GLU 74 HB3 -0.07 -0.12 0.18 -0.04 1.99 1.93 2dcrA2 GLU 74 HG2 -0.05 0.01 0.01 -0.04 2.34 2.27 2dcrA2 GLU 74 HG3 -0.04 -0.05 -0.19 -0.04 2.34 2.02 2dcrA2 GLY 75 H -0.03 -0.05 0.07 -0.55 8.43 7.87 2dcrA2 GLY 75 HA2 -0.02 0.20 0.52 -0.51 4.01 4.20 2dcrA2 GLY 75 HA3 -0.01 -0.04 0.34 -0.51 4.01 3.79 2dcrA2 GLU 76 H -0.01 0.07 0.13 -0.55 8.60 8.24 2dcrA2 GLU 76 HA -0.03 0.14 0.52 -0.75 4.29 4.17 2dcrA2 GLU 76 HB2 -0.11 -0.02 0.18 -0.04 2.09 2.10 2dcrA2 GLU 76 HB3 -0.06 0.02 0.10 -0.04 1.99 2.02 2dcrA2 GLU 76 HG2 -0.03 -0.05 0.09 -0.04 2.34 2.30 2dcrA2 GLU 76 HG3 -0.03 0.04 -0.10 -0.04 2.34 2.21 2dcrA2 GLY 77 H -0.09 0.15 0.14 -0.55 8.43 8.09 2dcrA2 GLY 77 HA2 0.12 0.38 0.98 -0.51 4.01 4.99 2dcrA2 GLY 77 HA3 0.00 -0.08 0.08 -0.51 4.01 3.50 2dcrA2 PHE 78 H 0.28 0.46 0.31 -0.55 8.34 8.84 2dcrA2 PHE 78 HA 0.02 0.22 0.87 -0.75 4.62 4.98 2dcrA2 PHE 78 HB2 0.05 0.03 -0.07 -0.04 3.15 3.12 2dcrA2 PHE 78 HB3 0.06 -0.11 -0.07 -0.04 3.06 2.89 2dcrA2 PHE 78 HD2 -0.01 -0.07 -0.15 -0.04 7.28 7.01 2dcrA2 PHE 78 HE2 -0.13 -0.05 -0.04 -0.04 7.38 7.13 2dcrA2 PHE 78 HZ -0.26 -0.03 0.00 -0.04 7.32 6.99 2dcrA2 PRO 79 HA 0.10 0.27 0.51 -0.51 4.44 4.80 2dcrA2 PRO 79 HB2 0.10 0.02 0.05 -0.04 2.28 2.41 2dcrA2 PRO 79 HB3 0.05 0.05 0.14 -0.04 2.02 2.22 2dcrA2 PRO 79 HG2 0.17 -0.03 0.06 -0.04 2.03 2.18 2dcrA2 PRO 79 HG3 0.09 0.07 0.08 -0.04 2.03 2.22 2dcrA2 PRO 79 HD2 0.30 0.10 0.23 -0.04 3.68 4.27 2dcrA2 PRO 79 HD3 -0.00 0.17 0.20 -0.04 3.65 3.98 2dcrA2 SER 80 H 0.28 0.12 -0.31 -0.55 8.46 8.00 2dcrA2 SER 80 HA 0.20 0.20 0.77 -0.75 4.49 4.90 2dcrA2 SER 80 HB2 0.08 -0.21 -0.03 -0.04 3.95 3.76 2dcrA2 SER 80 HB3 0.05 0.02 0.07 -0.04 3.93 4.03 2dcrA2 ILE 81 H -0.31 0.19 0.12 -0.55 8.25 7.69 2dcrA2 ILE 81 HA -0.44 0.10 0.55 -0.75 4.18 3.65 2dcrA2 ILE 81 HB -0.23 0.02 0.14 -0.04 1.89 1.79 2dcrA2 ILE 81 HG12 -0.72 0.01 -0.02 -0.04 1.49 0.72 2dcrA2 ILE 81 HG13 -1.82 0.00 -0.02 -0.04 1.21 -0.67 2dcrA2 ILE 81 HG23 -0.27 0.00 -0.10 -0.04 0.93 0.52 2dcrA2 ILE 81 HD13 -0.18 0.02 -0.02 -0.04 0.88 0.66 2dcrA2 PRO 82 HA 0.37 0.04 0.24 -0.51 4.44 4.58 2dcrA2 PRO 82 HB2 0.16 0.34 0.06 -0.04 2.28 2.79 2dcrA2 PRO 82 HB3 0.39 -0.01 0.05 -0.04 2.02 2.41 2dcrA2 PRO 82 HG2 0.04 0.09 0.06 -0.04 2.03 2.18 2dcrA2 PRO 82 HG3 0.00 0.05 -0.05 -0.04 2.03 1.98 2dcrA2 PRO 82 HD2 -0.02 -0.08 0.14 -0.04 3.68 3.68 2dcrA2 PRO 82 HD3 0.12 0.15 0.16 -0.04 3.65 4.03 2dcrA2 LEU 83 H 0.03 0.10 -0.37 -0.55 8.37 7.58 2dcrA2 LEU 83 HA -0.07 0.05 0.28 -0.75 4.35 3.84 2dcrA2 LEU 83 HB2 0.13 -0.07 0.02 -0.04 1.64 1.68 2dcrA2 LEU 83 HB3 0.17 0.02 0.09 -0.04 1.64 1.88 2dcrA2 LEU 83 HG 0.07 -0.01 -0.07 -0.04 1.64 1.59 2dcrA2 LEU 83 HD13 0.05 0.02 -0.07 -0.04 0.93 0.88 2dcrA2 LEU 83 HD23 0.15 0.00 -0.01 -0.04 0.89 0.99 2dcrA2 LEU 84 H -0.15 0.35 -0.61 -0.55 8.37 7.41 2dcrA2 LEU 84 HA -0.66 0.15 0.87 -0.75 4.35 3.95 2dcrA2 LEU 84 HB2 -0.01 0.10 0.09 -0.04 1.64 1.78 2dcrA2 LEU 84 HB3 -0.15 0.01 -0.00 -0.04 1.64 1.46 2dcrA2 LEU 84 HG 0.23 0.01 0.05 -0.04 1.64 1.89 2dcrA2 LEU 84 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.78 2dcrA2 LEU 84 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.72 2dcrA2 ILE 85 H -0.22 0.43 0.04 -0.55 8.25 7.96 2dcrA2 ILE 85 HA -0.35 0.04 0.27 -0.75 4.18 3.38 2dcrA2 ILE 85 HB -0.16 0.12 0.16 -0.04 1.89 1.98 2dcrA2 ILE 85 HG12 -0.52 0.19 -0.04 -0.04 1.49 1.08 2dcrA2 ILE 85 HG13 -1.39 -0.04 -0.08 -0.04 1.21 -0.34 2dcrA2 ILE 85 HG23 -0.40 -0.01 -0.14 -0.04 0.93 0.34 2dcrA2 ILE 85 HD13 -0.78 -0.00 -0.07 -0.04 0.88 -0.01 2dcrA2 ASP 86 H -0.12 0.33 -0.24 -0.55 8.40 7.82 2dcrA2 ASP 86 HA -0.05 0.07 0.45 -0.75 4.63 4.34 2dcrA2 ASP 86 HB2 -0.02 -0.00 0.09 -0.04 2.71 2.73 2dcrA2 ASP 86 HB3 -0.09 0.07 0.01 -0.04 2.70 2.64 2dcrA2 HIS 87 H -0.14 0.21 -0.28 -0.55 8.41 7.65 2dcrA2 HIS 87 HA -0.10 0.07 0.41 -0.75 4.63 4.25 2dcrA2 HIS 87 HB2 -0.42 0.04 0.11 -0.04 3.26 2.95 2dcrA2 HIS 87 HB3 -0.20 0.03 0.07 -0.04 3.20 3.05 2dcrA2 HIS 87 HD2 -0.06 0.01 0.01 -0.04 6.97 6.89 2dcrA2 HIS 87 HE1 0.04 0.01 0.02 -0.04 7.75 7.78 2dcrA2 LEU 88 H -0.13 0.18 -0.67 -0.55 8.37 7.20 2dcrA2 LEU 88 HA -0.10 0.08 0.79 -0.75 4.35 4.36 2dcrA2 LEU 88 HB2 -0.26 0.12 0.11 -0.04 1.64 1.56 2dcrA2 LEU 88 HB3 -0.23 -0.02 -0.02 -0.04 1.64 1.33 2dcrA2 LEU 88 HG -0.19 0.03 -0.16 -0.04 1.64 1.28 2dcrA2 LEU 88 HD13 -0.26 0.00 -0.09 -0.04 0.93 0.55 2dcrA2 LEU 88 HD23 -0.09 -0.00 -0.09 -0.04 0.89 0.66 2dcrA2 LEU 89 H -0.14 0.55 0.19 -0.55 8.37 8.42 2dcrA2 LEU 89 HA -0.07 0.17 0.30 -0.75 4.35 3.99 2dcrA2 LEU 89 HB2 -0.09 0.10 0.09 -0.04 1.64 1.70 2dcrA2 LEU 89 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.58 2dcrA2 LEU 89 HG 0.10 0.03 -0.25 -0.04 1.64 1.49 2dcrA2 LEU 89 HD13 0.26 -0.04 -0.18 -0.04 0.93 0.94 2dcrA2 LEU 89 HD23 0.13 0.03 -0.13 -0.04 0.89 0.88 2dcrA2 SER 90 H -0.08 0.54 0.03 -0.55 8.46 8.41 2dcrA2 SER 90 HA -0.01 0.13 0.58 -0.75 4.49 4.43 2dcrA2 SER 90 HB2 -0.08 -0.05 0.09 -0.04 3.95 3.87 2dcrA2 SER 90 HB3 -0.13 -0.03 0.02 -0.04 3.93 3.75 2dcrA2 THR 91 H -0.07 -0.01 -0.43 -0.55 8.28 7.23 2dcrA2 THR 91 HA -0.03 0.11 0.20 -0.75 4.39 3.92 2dcrA2 THR 91 HB -0.01 -0.01 0.04 -0.04 4.32 4.30 2dcrA2 THR 91 HG23 -0.09 -0.03 -0.06 -0.04 1.22 1.00 2dcrA2 GLN 92 H -0.06 0.46 0.01 -0.55 8.47 8.34 2dcrA2 GLN 92 HA -0.10 0.10 0.34 -0.75 4.36 3.94 2dcrA2 GLN 92 HB2 0.02 0.09 0.31 -0.04 2.15 2.53 2dcrA2 GLN 92 HB3 -0.00 -0.07 0.14 -0.04 2.02 2.04 2dcrA2 GLN 92 HG2 0.03 0.07 -0.67 -0.04 2.40 1.78 2dcrA2 GLN 92 HG3 0.10 -0.08 -0.08 -0.04 2.39 2.29 2dcrA2 GLN 92 HE21 -0.02 -0.11 0.02 -0.04 6.97 6.81 2dcrA2 GLN 92 HE22 0.04 0.35 0.25 -0.04 7.69 8.29 2dcrA2 GLN 93 H -0.09 0.05 0.08 -0.55 8.47 7.97 2dcrA2 GLN 93 HA -0.06 0.11 0.44 -0.75 4.36 4.10 2dcrA2 GLN 93 HB2 -0.08 -0.07 0.19 -0.04 2.15 2.15 2dcrA2 GLN 93 HB3 -0.10 0.09 -0.03 -0.04 2.02 1.94 2dcrA2 GLN 93 HG2 -0.04 0.04 0.06 -0.04 2.40 2.42 2dcrA2 GLN 93 HG3 -0.02 0.00 0.00 -0.04 2.39 2.33 2dcrA2 GLN 93 HE21 0.02 0.14 0.21 -0.04 6.97 7.29 2dcrA2 GLN 93 HE22 0.07 -0.07 0.10 -0.04 7.69 7.75 2dcrA2 PRO 94 HA -0.20 0.39 0.46 -0.51 4.44 4.58 2dcrA2 PRO 94 HB2 -0.12 -0.13 -0.10 -0.04 2.28 1.89 2dcrA2 PRO 94 HB3 -0.08 0.11 0.06 -0.04 2.02 2.07 2dcrA2 PRO 94 HG2 -0.08 -0.03 0.00 -0.04 2.03 1.88 2dcrA2 PRO 94 HG3 -0.05 0.06 0.04 -0.04 2.03 2.04 2dcrA2 PRO 94 HD2 -0.07 0.02 0.21 -0.04 3.68 3.80 2dcrA2 PRO 94 HD3 -0.05 0.22 0.20 -0.04 3.65 3.98 2dcrA2 LEU 95 H -0.37 0.52 0.22 -0.55 8.37 8.19 2dcrA2 LEU 95 HA -0.33 0.08 0.48 -0.75 4.35 3.82 2dcrA2 LEU 95 HB2 -0.85 -0.11 0.03 -0.04 1.64 0.67 2dcrA2 LEU 95 HB3 -0.77 -0.01 -0.05 -0.04 1.64 0.77 2dcrA2 LEU 95 HG -0.58 0.13 -0.42 -0.04 1.64 0.74 2dcrA2 LEU 95 HD13 -0.58 -0.01 -0.19 -0.04 0.93 0.11 2dcrA2 LEU 95 HD23 -0.37 0.00 -0.23 -0.04 0.89 0.25 2dcrA2 THR 96 H -0.29 0.09 0.12 -0.55 8.28 7.65 2dcrA2 THR 96 HA -0.14 0.22 0.44 -0.75 4.39 4.16 2dcrA2 THR 96 HB -0.19 0.28 -0.00 -0.04 4.32 4.37 2dcrA2 THR 96 HG23 -0.24 -0.04 -0.14 -0.04 1.22 0.77 2dcrA2 LYS 97 H -0.06 0.27 0.12 -0.55 8.42 8.19 2dcrA2 LYS 97 HA -0.03 0.12 0.39 -0.75 4.32 4.05 2dcrA2 LYS 97 HB2 -0.03 0.02 0.14 -0.04 1.87 1.96 2dcrA2 LYS 97 HB3 -0.01 0.05 -0.05 -0.04 1.79 1.74 2dcrA2 LYS 97 HG2 -0.01 0.02 0.02 -0.04 1.46 1.45 2dcrA2 LYS 97 HG3 -0.01 0.03 0.07 -0.04 1.46 1.52 2dcrA2 LYS 97 HD2 -0.03 -0.07 -0.00 -0.04 1.69 1.54 2dcrA2 LYS 97 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 2dcrA2 LYS 97 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 2dcrA2 LYS 97 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2dcrA2 LYS 98 H -0.02 0.01 -0.33 -0.55 8.42 7.52 2dcrA2 LYS 98 HA 0.02 0.14 0.43 -0.75 4.32 4.16 2dcrA2 LYS 98 HB2 0.04 -0.06 0.00 -0.04 1.87 1.81 2dcrA2 LYS 98 HB3 0.05 0.05 0.06 -0.04 1.79 1.90 2dcrA2 LYS 98 HG2 0.01 -0.06 -0.01 -0.04 1.46 1.36 2dcrA2 LYS 98 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 2dcrA2 LYS 98 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 2dcrA2 LYS 98 HD3 0.02 0.05 0.07 -0.04 1.68 1.78 2dcrA2 LYS 98 HE2 0.01 0.02 -0.17 -0.04 2.99 2.81 2dcrA2 LYS 98 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2dcrA2 SER 99 H -0.03 0.28 -0.48 -0.55 8.46 7.69 2dcrA2 SER 99 HA 0.08 0.22 0.73 -0.75 4.49 4.76 2dcrA2 SER 99 HB2 -0.05 -0.18 0.08 -0.04 3.95 3.76 2dcrA2 SER 99 HB3 0.05 0.02 -0.02 -0.04 3.93 3.94 2dcrA2 GLY 100 H -0.13 0.12 0.28 -0.55 8.43 8.16 2dcrA2 GLY 100 HA2 -0.09 -0.04 0.35 -0.51 4.01 3.72 2dcrA2 GLY 100 HA3 0.04 0.17 0.70 -0.51 4.01 4.41 2dcrA2 VAL 101 H -0.38 -0.12 0.07 -0.55 8.24 7.26 2dcrA2 VAL 101 HA -2.17 0.13 0.55 -0.75 4.13 1.89 2dcrA2 VAL 101 HB -0.79 -0.13 -0.01 -0.04 2.12 1.15 2dcrA2 VAL 101 HG13 -0.99 0.03 -0.15 -0.04 0.97 -0.19 2dcrA2 VAL 101 HG23 -0.34 0.01 -0.01 -0.04 0.95 0.57 2dcrA2 VAL 102 H -1.78 0.24 0.13 -0.55 8.24 6.28 2dcrA2 VAL 102 HA -0.41 0.20 0.51 -0.75 4.13 3.67 2dcrA2 VAL 102 HB -0.22 0.14 -0.27 -0.04 2.12 1.73 2dcrA2 VAL 102 HG13 0.02 0.03 -0.37 -0.04 0.97 0.61 2dcrA2 VAL 102 HG23 -0.45 0.05 -0.18 -0.04 0.95 0.32 2dcrA2 LEU 103 H -0.30 0.20 0.01 -0.55 8.37 7.73 2dcrA2 LEU 103 HA -0.09 0.07 0.67 -0.75 4.35 4.25 2dcrA2 LEU 103 HB2 -0.23 0.01 -0.08 -0.04 1.64 1.29 2dcrA2 LEU 103 HB3 -0.37 0.01 -0.08 -0.04 1.64 1.16 2dcrA2 LEU 103 HG -0.42 0.00 -0.07 -0.04 1.64 1.11 2dcrA2 LEU 103 HD13 -0.76 -0.00 -0.03 -0.04 0.93 0.10 2dcrA2 LEU 103 HD23 -0.79 -0.00 -0.14 -0.04 0.89 -0.08 2dcrA2 HIS 104 H 0.43 0.25 0.26 -0.55 8.41 8.80 2dcrA2 HIS 104 HA 0.15 0.21 0.86 -0.75 4.63 5.10 2dcrA2 HIS 104 HB2 0.33 -0.06 0.11 -0.04 3.26 3.60 2dcrA2 HIS 104 HB3 0.17 0.00 -0.01 -0.04 3.20 3.32 2dcrA2 HIS 104 HD2 0.37 -0.05 -0.12 -0.04 6.97 7.13 2dcrA2 HIS 104 HE1 0.10 0.01 -0.02 -0.04 7.75 7.80 2dcrA2 ARG 105 H 0.31 0.62 0.23 -0.55 8.46 9.07 2dcrA2 ARG 105 HA 0.07 0.16 0.77 -0.75 4.34 4.59 2dcrA2 ARG 105 HB2 0.08 0.06 -0.34 -0.04 1.90 1.66 2dcrA2 ARG 105 HB3 0.06 -0.10 -0.24 -0.04 1.80 1.48 2dcrA2 ARG 105 HG2 0.00 -0.03 -0.08 -0.04 1.67 1.53 2dcrA2 ARG 105 HG3 -0.02 0.03 -0.02 -0.04 1.67 1.62 2dcrA2 ARG 105 HD2 0.03 0.08 0.13 -0.04 3.22 3.42 2dcrA2 ARG 105 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.15 2dcrA2 ALA 106 H -0.10 0.23 0.15 -0.55 8.40 8.13 2dcrA2 ALA 106 HA -1.03 0.23 1.00 -0.75 4.34 3.78 2dcrA2 ALA 106 HB3 0.02 -0.02 0.01 -0.04 1.41 1.37 2dcrA2 VAL 107 H -0.14 0.54 0.31 -0.55 8.24 8.40 2dcrA2 VAL 107 HA 0.04 0.12 0.59 -0.75 4.13 4.12 2dcrA2 VAL 107 HB 0.15 -0.03 0.06 -0.04 2.12 2.26 2dcrA2 VAL 107 HG13 0.13 0.04 -0.17 -0.04 0.97 0.92 2dcrA2 VAL 107 HG23 -0.01 -0.00 -0.15 -0.04 0.95 0.75 2dcrA2 PRO 108 HA -0.05 -0.03 0.53 -0.51 4.44 4.38 2dcrA2 PRO 108 HB2 -0.04 0.06 -0.01 -0.04 2.28 2.25 2dcrA2 PRO 108 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.98 2dcrA2 PRO 108 HG2 0.01 0.06 0.11 -0.04 2.03 2.16 2dcrA2 PRO 108 HG3 0.01 0.02 0.09 -0.04 2.03 2.10 2dcrA2 PRO 108 HD2 0.06 0.11 0.20 -0.04 3.68 4.02 2dcrA2 PRO 108 HD3 0.03 0.20 0.31 -0.04 3.65 4.15 2dcrA2 SER 109 H -0.30 0.61 0.29 -0.55 8.46 8.51 2dcrA2 SER 109 HA -0.58 0.00 0.53 -0.75 4.49 3.69 2dcrA2 SER 109 HB2 -1.13 -0.06 -0.08 -0.04 3.95 2.63 2dcrA2 SER 109 HB3 -0.39 0.22 0.14 -0.04 3.93 3.86 2dcrA2 GLY 110 H -0.17 -0.04 0.01 -0.55 8.43 7.69 2dcrA2 GLY 110 HA2 -0.09 0.07 0.35 -0.51 4.01 3.84 2dcrA2 GLY 110 HA3 -0.09 0.16 0.64 -0.51 4.01 4.21 2dcrA2 PRO 111 HA -0.08 0.10 0.20 -0.51 4.44 4.15 2dcrA2 PRO 111 HB2 -0.02 -0.01 0.01 -0.04 2.28 2.21 2dcrA2 PRO 111 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.03 2dcrA2 PRO 111 HG2 -0.03 0.01 0.04 -0.04 2.03 2.01 2dcrA2 PRO 111 HG3 -0.03 -0.05 0.11 -0.04 2.03 2.01 2dcrA2 PRO 111 HD2 -0.05 0.13 0.21 -0.04 3.68 3.93 2dcrA2 PRO 111 HD3 -0.06 0.32 0.22 -0.04 3.65 4.10 2dcrA2 SER 112 H -0.08 0.28 -0.44 -0.55 8.46 7.67 2dcrA2 SER 112 HA -0.04 0.11 0.53 -0.75 4.49 4.33 2dcrA2 SER 112 HB2 -0.01 0.07 -0.29 -0.04 3.95 3.67 2dcrA2 SER 112 HB3 -0.03 -0.05 -0.15 -0.04 3.93 3.67 2dcrA2 SER 113 H -0.06 0.24 0.15 -0.55 8.46 8.24 2dcrA2 SER 113 HA -0.06 0.14 0.61 -0.75 4.49 4.42 2dcrA2 SER 113 HB2 -0.22 -0.16 -0.33 -0.04 3.95 3.19 2dcrA2 SER 113 HB3 -0.10 0.12 -0.09 -0.04 3.93 3.83 2dcrA2 GLY 114 H -0.02 0.37 0.03 -0.55 8.43 8.26 2dcrA2 GLY 114 HA2 0.00 0.04 0.18 -0.51 4.01 3.72 2dcrA2 GLY 114 HA3 -0.00 0.11 0.27 -0.51 4.01 3.88