============================================================================= 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 -4.410 15.110 4.308 -99.200 -91.000 TRP 18 1.040 -2.595 4.372 -2.892 -99.200 -91.000 TRP6 18 1.020 -1.563 5.137 -0.868 -99.200 -91.000 TYR 19 0.840 -5.276 6.929 4.734 -99.200 -91.000 HIS 20 0.900 -10.237 1.116 0.857 -99.200 -91.000 HIS 34 0.900 -9.694 -7.180 -10.289 -99.200 -91.000 PHE 38 1.000 -1.265 -0.530 -4.728 -99.200 -91.000 TYR 49 0.840 -1.378 4.664 8.139 -99.200 -91.000 TRP 55 1.040 2.216 -11.832 -5.406 -99.200 -91.000 TRP6 55 1.020 1.973 -10.108 -7.053 -99.200 -91.000 HIS 61 0.900 -1.342 -11.118 7.095 -99.200 -91.000 PHE 62 1.000 3.825 -9.026 2.349 -99.200 -91.000 TYR 71 0.840 6.457 6.373 5.779 -99.200 -91.000 PHE 78 1.000 11.563 7.758 -2.721 -99.200 -91.000 HIS 87 0.900 10.091 6.961 -6.838 -99.200 -91.000 HIS 104 0.900 0.966 -6.388 -11.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcrA3 GLY 1 HA2 -0.01 -0.14 0.25 -0.51 4.01 3.60 2dcrA3 GLY 1 HA3 -0.00 -0.00 0.19 -0.51 4.01 3.68 2dcrA3 SER 2 H -0.01 -0.08 0.16 -0.55 8.46 7.99 2dcrA3 SER 2 HA -0.01 0.18 0.74 -0.75 4.49 4.65 2dcrA3 SER 2 HB2 -0.01 -0.05 -0.07 -0.04 3.95 3.78 2dcrA3 SER 2 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.97 2dcrA3 SER 3 H -0.01 -0.09 0.15 -0.55 8.46 7.97 2dcrA3 SER 3 HA -0.01 0.05 0.37 -0.75 4.49 4.15 2dcrA3 SER 3 HB2 -0.00 -0.00 0.14 -0.04 3.95 4.04 2dcrA3 SER 3 HB3 -0.00 0.05 0.05 -0.04 3.93 4.00 2dcrA3 GLY 4 H 0.00 0.09 0.07 -0.55 8.43 8.05 2dcrA3 GLY 4 HA2 0.00 0.17 0.54 -0.51 4.01 4.21 2dcrA3 GLY 4 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 2dcrA3 SER 5 H 0.00 0.20 0.15 -0.55 8.46 8.26 2dcrA3 SER 5 HA 0.01 0.15 0.38 -0.75 4.49 4.28 2dcrA3 SER 5 HB2 0.01 -0.10 0.07 -0.04 3.95 3.89 2dcrA3 SER 5 HB3 0.01 0.07 0.15 -0.04 3.93 4.11 2dcrA3 SER 6 H 0.01 -0.01 -0.46 -0.55 8.46 7.45 2dcrA3 SER 6 HA 0.01 0.02 0.21 -0.75 4.49 3.98 2dcrA3 SER 6 HB2 0.03 0.15 0.10 -0.04 3.95 4.18 2dcrA3 SER 6 HB3 0.02 -0.03 0.15 -0.04 3.93 4.04 2dcrA3 GLY 7 H 0.01 -0.00 -0.46 -0.55 8.43 7.43 2dcrA3 GLY 7 HA2 0.03 0.09 0.39 -0.51 4.01 4.01 2dcrA3 GLY 7 HA3 0.02 0.04 0.27 -0.51 4.01 3.82 2dcrA3 GLU 8 H 0.05 0.37 0.28 -0.55 8.60 8.74 2dcrA3 GLU 8 HA -0.01 0.16 0.68 -0.75 4.29 4.38 2dcrA3 GLU 8 HB2 -0.01 0.05 0.06 -0.04 2.09 2.14 2dcrA3 GLU 8 HB3 -0.07 0.04 0.10 -0.04 1.99 2.01 2dcrA3 GLU 8 HG2 -0.04 0.03 -0.09 -0.04 2.34 2.20 2dcrA3 GLU 8 HG3 -0.02 -0.10 -0.52 -0.04 2.34 1.67 2dcrA3 VAL 9 H 0.05 0.08 -0.13 -0.55 8.24 7.69 2dcrA3 VAL 9 HA 0.12 0.09 0.27 -0.75 4.13 3.85 2dcrA3 VAL 9 HB 0.04 0.02 -0.03 -0.04 2.12 2.10 2dcrA3 VAL 9 HG13 0.04 0.02 -0.05 -0.04 0.97 0.95 2dcrA3 VAL 9 HG23 0.03 -0.00 0.04 -0.04 0.95 0.97 2dcrA3 GLN 10 H 0.03 0.06 -0.31 -0.55 8.47 7.71 2dcrA3 GLN 10 HA 0.05 0.09 0.34 -0.75 4.36 4.08 2dcrA3 GLN 10 HB2 0.02 0.03 -0.07 -0.04 2.15 2.09 2dcrA3 GLN 10 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 2dcrA3 GLN 10 HG2 0.03 -0.08 -0.05 -0.04 2.40 2.26 2dcrA3 GLN 10 HG3 0.03 0.03 -0.03 -0.04 2.39 2.38 2dcrA3 GLN 10 HE21 0.09 0.01 -0.04 -0.04 6.97 6.99 2dcrA3 GLN 10 HE22 0.06 0.02 -0.02 -0.04 7.69 7.70 2dcrA3 LYS 11 H -0.01 0.14 -0.49 -0.55 8.42 7.50 2dcrA3 LYS 11 HA -0.05 0.03 0.44 -0.75 4.32 3.98 2dcrA3 LYS 11 HB2 -0.08 0.20 0.03 -0.04 1.87 1.98 2dcrA3 LYS 11 HB3 -0.14 0.07 -0.03 -0.04 1.79 1.66 2dcrA3 LYS 11 HG2 -0.04 -0.08 -0.00 -0.04 1.46 1.30 2dcrA3 LYS 11 HG3 -0.06 -0.03 0.02 -0.04 1.46 1.34 2dcrA3 LYS 11 HD2 -0.10 0.05 0.01 -0.04 1.69 1.61 2dcrA3 LYS 11 HD3 -0.06 -0.02 0.03 -0.04 1.68 1.60 2dcrA3 LYS 11 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2dcrA3 LYS 11 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.89 2dcrA3 PRO 12 HA -0.10 0.11 0.54 -0.51 4.44 4.48 2dcrA3 PRO 12 HB2 -0.76 -0.18 0.02 -0.04 2.28 1.32 2dcrA3 PRO 12 HB3 -0.19 0.09 0.13 -0.04 2.02 2.02 2dcrA3 PRO 12 HG2 -0.71 -0.03 -0.03 -0.04 2.03 1.22 2dcrA3 PRO 12 HG3 -0.39 0.10 0.05 -0.04 2.03 1.74 2dcrA3 PRO 12 HD2 -0.17 0.11 0.17 -0.04 3.68 3.74 2dcrA3 PRO 12 HD3 -0.11 0.16 0.17 -0.04 3.65 3.84 2dcrA3 LEU 13 H -0.11 0.16 0.19 -0.55 8.37 8.06 2dcrA3 LEU 13 HA -0.25 0.09 0.50 -0.75 4.35 3.94 2dcrA3 LEU 13 HB2 -0.09 -0.04 0.20 -0.04 1.64 1.67 2dcrA3 LEU 13 HB3 -0.14 0.04 0.13 -0.04 1.64 1.63 2dcrA3 LEU 13 HG -0.29 -0.03 0.09 -0.04 1.64 1.37 2dcrA3 LEU 13 HD13 -0.17 -0.02 0.03 -0.04 0.93 0.74 2dcrA3 LEU 13 HD23 -1.11 0.02 -0.15 -0.04 0.89 -0.39 2dcrA3 HIS 14 H -0.22 0.05 -0.18 -0.55 8.41 7.51 2dcrA3 HIS 14 HA 0.00 0.11 0.21 -0.75 4.63 4.20 2dcrA3 HIS 14 HB2 0.08 0.09 0.14 -0.04 3.26 3.53 2dcrA3 HIS 14 HB3 0.01 -0.03 0.08 -0.04 3.20 3.21 2dcrA3 HIS 14 HD2 0.00 -0.04 0.04 -0.04 6.97 6.93 2dcrA3 HIS 14 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 2dcrA3 GLU 15 H -0.28 0.21 -0.72 -0.55 8.60 7.26 2dcrA3 GLU 15 HA -0.03 0.28 0.77 -0.75 4.29 4.55 2dcrA3 GLU 15 HB2 -0.21 -0.02 -0.00 -0.04 2.09 1.81 2dcrA3 GLU 15 HB3 -0.10 -0.02 0.16 -0.04 1.99 1.99 2dcrA3 GLU 15 HG2 0.03 0.18 0.06 -0.04 2.34 2.57 2dcrA3 GLU 15 HG3 0.01 -0.11 -0.31 -0.04 2.34 1.89 2dcrA3 GLN 16 H -0.26 0.34 -0.06 -0.55 8.47 7.95 2dcrA3 GLN 16 HA -0.46 0.06 0.60 -0.75 4.36 3.81 2dcrA3 GLN 16 HB2 -1.03 0.08 0.10 -0.04 2.15 1.26 2dcrA3 GLN 16 HB3 -2.17 -0.20 0.10 -0.04 2.02 -0.29 2dcrA3 GLN 16 HG2 -0.44 0.16 0.14 -0.04 2.40 2.21 2dcrA3 GLN 16 HG3 -0.76 -0.13 0.05 -0.04 2.39 1.51 2dcrA3 GLN 16 HE21 -0.15 0.21 -0.46 -0.04 6.97 6.53 2dcrA3 GLN 16 HE22 -0.05 0.49 -0.05 -0.04 7.69 8.04 2dcrA3 LEU 17 H -0.74 0.05 0.15 -0.55 8.37 7.29 2dcrA3 LEU 17 HA -0.20 0.29 0.53 -0.75 4.35 4.21 2dcrA3 LEU 17 HB2 -0.07 0.02 0.00 -0.04 1.64 1.54 2dcrA3 LEU 17 HB3 -0.13 0.06 -0.01 -0.04 1.64 1.52 2dcrA3 LEU 17 HG -0.19 -0.22 0.13 -0.04 1.64 1.32 2dcrA3 LEU 17 HD13 0.05 0.04 -0.06 -0.04 0.93 0.92 2dcrA3 LEU 17 HD23 -0.13 0.00 0.07 -0.04 0.89 0.79 2dcrA3 TRP 18 H -0.51 -0.01 0.10 -0.55 7.97 7.00 2dcrA3 TRP 18 HA 0.14 0.41 0.60 -0.75 4.62 5.02 2dcrA3 TRP 18 HB2 0.25 -0.05 0.10 -0.04 3.23 3.49 2dcrA3 TRP 18 HB3 0.02 0.02 0.14 -0.04 3.23 3.37 2dcrA3 TRP 18 HD1 0.15 0.05 0.01 -0.04 7.22 7.39 2dcrA3 TRP 18 HE1 0.10 0.01 -0.01 -0.04 10.20 10.26 2dcrA3 TRP 18 HE3 0.14 -0.02 -0.55 -0.04 7.59 7.13 2dcrA3 TRP 18 HZ2 -0.02 -0.00 -0.01 -0.04 7.44 7.36 2dcrA3 TRP 18 HZ3 -0.14 0.00 -0.07 -0.04 7.13 6.88 2dcrA3 TRP 18 HH2 -0.14 -0.08 -0.08 -0.04 7.19 6.85 2dcrA3 TYR 19 H -0.21 0.03 -0.94 -0.55 8.29 6.62 2dcrA3 TYR 19 HA 0.26 0.06 0.74 -0.75 4.56 4.87 2dcrA3 TYR 19 HB2 -0.40 -0.10 0.02 -0.04 3.06 2.53 2dcrA3 TYR 19 HB3 -0.34 0.20 -0.03 -0.04 2.98 2.76 2dcrA3 TYR 19 HD2 -0.10 0.06 -0.03 -0.04 7.15 7.04 2dcrA3 TYR 19 HE2 -0.03 0.08 -0.04 -0.04 6.85 6.83 2dcrA3 HIS 20 H 0.24 0.62 0.25 -0.55 8.41 8.96 2dcrA3 HIS 20 HA -0.14 0.16 0.61 -0.75 4.63 4.50 2dcrA3 HIS 20 HB2 0.02 0.03 -0.01 -0.04 3.26 3.26 2dcrA3 HIS 20 HB3 -0.03 -0.04 0.01 -0.04 3.20 3.10 2dcrA3 HIS 20 HD2 0.10 0.06 -0.19 -0.04 6.97 6.90 2dcrA3 HIS 20 HE1 0.00 0.03 -0.12 -0.04 7.75 7.62 2dcrA3 GLY 21 H -0.74 0.08 -0.30 -0.55 8.43 6.93 2dcrA3 GLY 21 HA2 -0.49 0.02 0.21 -0.51 4.01 3.24 2dcrA3 GLY 21 HA3 -0.21 0.09 0.42 -0.51 4.01 3.80 2dcrA3 ALA 22 H 0.01 0.34 0.23 -0.55 8.40 8.44 2dcrA3 ALA 22 HA 0.12 -0.21 0.75 -0.75 4.34 4.25 2dcrA3 ALA 22 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 2dcrA3 ILE 23 H 0.07 0.28 0.17 -0.55 8.25 8.22 2dcrA3 ILE 23 HA 0.03 0.13 0.55 -0.75 4.18 4.14 2dcrA3 ILE 23 HB 0.04 0.03 0.10 -0.04 1.89 2.01 2dcrA3 ILE 23 HG12 0.01 0.01 -0.22 -0.04 1.49 1.24 2dcrA3 ILE 23 HG13 0.00 -0.03 -0.12 -0.04 1.21 1.02 2dcrA3 ILE 23 HG23 0.07 0.04 -0.32 -0.04 0.93 0.68 2dcrA3 ILE 23 HD13 -0.08 -0.03 -0.19 -0.04 0.88 0.55 2dcrA3 PRO 24 HA 0.01 0.14 0.49 -0.51 4.44 4.57 2dcrA3 PRO 24 HB2 -0.01 -0.16 0.10 -0.04 2.28 2.17 2dcrA3 PRO 24 HB3 0.00 0.10 0.12 -0.04 2.02 2.21 2dcrA3 PRO 24 HG2 0.00 -0.19 -0.01 -0.04 2.03 1.78 2dcrA3 PRO 24 HG3 0.00 0.12 0.06 -0.04 2.03 2.17 2dcrA3 PRO 24 HD2 0.01 0.15 0.19 -0.04 3.68 3.99 2dcrA3 PRO 24 HD3 0.01 0.19 0.13 -0.04 3.65 3.94 2dcrA3 ARG 25 H -0.02 0.12 0.16 -0.55 8.46 8.16 2dcrA3 ARG 25 HA -0.02 0.19 0.67 -0.75 4.34 4.43 2dcrA3 ARG 25 HB2 -0.09 0.07 0.09 -0.04 1.90 1.94 2dcrA3 ARG 25 HB3 -0.06 -0.07 0.16 -0.04 1.80 1.80 2dcrA3 ARG 25 HG2 -0.04 -0.01 -0.39 -0.04 1.67 1.19 2dcrA3 ARG 25 HG3 -0.06 0.09 -0.04 -0.04 1.67 1.62 2dcrA3 ARG 25 HD2 -0.10 0.05 -0.03 -0.04 3.22 3.10 2dcrA3 ARG 25 HD3 -0.16 0.00 0.00 -0.04 3.22 3.03 2dcrA3 ALA 26 H -0.02 0.05 -0.03 -0.55 8.40 7.86 2dcrA3 ALA 26 HA -0.01 0.11 0.19 -0.75 4.34 3.87 2dcrA3 ALA 26 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2dcrA3 GLU 27 H -0.01 0.04 -0.45 -0.55 8.60 7.64 2dcrA3 GLU 27 HA -0.01 0.08 0.27 -0.75 4.29 3.87 2dcrA3 GLU 27 HB2 -0.01 0.07 -0.04 -0.04 2.09 2.07 2dcrA3 GLU 27 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.95 2dcrA3 GLU 27 HG2 -0.00 -0.11 -0.03 -0.04 2.34 2.16 2dcrA3 GLU 27 HG3 0.01 0.03 0.02 -0.04 2.34 2.35 2dcrA3 VAL 28 H -0.02 0.41 -0.39 -0.55 8.24 7.69 2dcrA3 VAL 28 HA -0.05 0.02 0.22 -0.75 4.13 3.57 2dcrA3 VAL 28 HB 0.00 0.12 0.13 -0.04 2.12 2.33 2dcrA3 VAL 28 HG13 0.02 0.00 -0.21 -0.04 0.97 0.74 2dcrA3 VAL 28 HG23 -0.00 0.03 0.01 -0.04 0.95 0.95 2dcrA3 ALA 29 H -0.01 0.27 -0.12 -0.55 8.40 8.00 2dcrA3 ALA 29 HA -0.01 0.08 0.29 -0.75 4.34 3.95 2dcrA3 ALA 29 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 2dcrA3 GLU 30 H -0.02 0.21 -0.83 -0.55 8.60 7.42 2dcrA3 GLU 30 HA -0.02 0.09 0.71 -0.75 4.29 4.31 2dcrA3 GLU 30 HB2 -0.01 -0.06 0.06 -0.04 2.09 2.03 2dcrA3 GLU 30 HB3 -0.01 0.07 0.10 -0.04 1.99 2.10 2dcrA3 GLU 30 HG2 -0.00 -0.08 -0.02 -0.04 2.34 2.19 2dcrA3 GLU 30 HG3 -0.01 0.06 -0.26 -0.04 2.34 2.09 2dcrA3 LEU 31 H -0.04 0.40 0.05 -0.55 8.37 8.23 2dcrA3 LEU 31 HA -0.01 0.04 0.46 -0.75 4.35 4.08 2dcrA3 LEU 31 HB2 -0.09 0.09 0.09 -0.04 1.64 1.70 2dcrA3 LEU 31 HB3 -0.09 -0.08 -0.04 -0.04 1.64 1.39 2dcrA3 LEU 31 HG -0.07 0.15 -0.02 -0.04 1.64 1.65 2dcrA3 LEU 31 HD13 -0.46 -0.02 -0.10 -0.04 0.93 0.31 2dcrA3 LEU 31 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 2dcrA3 LEU 32 H -0.03 0.50 -0.03 -0.55 8.37 8.26 2dcrA3 LEU 32 HA -0.03 -0.00 0.74 -0.75 4.35 4.31 2dcrA3 LEU 32 HB2 0.01 -0.02 -0.08 -0.04 1.64 1.51 2dcrA3 LEU 32 HB3 0.04 -0.02 -0.02 -0.04 1.64 1.59 2dcrA3 LEU 32 HG -0.00 0.21 -0.14 -0.04 1.64 1.66 2dcrA3 LEU 32 HD13 0.07 0.02 -0.31 -0.04 0.93 0.68 2dcrA3 LEU 32 HD23 0.00 0.01 -0.42 -0.04 0.89 0.44 2dcrA3 VAL 33 H -0.25 0.01 0.14 -0.55 8.24 7.60 2dcrA3 VAL 33 HA -0.17 0.25 0.78 -0.75 4.13 4.24 2dcrA3 VAL 33 HB -1.07 -0.07 0.04 -0.04 2.12 0.98 2dcrA3 VAL 33 HG13 -0.19 -0.01 -0.03 -0.04 0.97 0.71 2dcrA3 VAL 33 HG23 -0.15 0.06 -0.20 -0.04 0.95 0.62 2dcrA3 HIS 34 H -0.38 -0.04 0.16 -0.55 8.41 7.61 2dcrA3 HIS 34 HA -0.02 0.18 0.52 -0.75 4.63 4.56 2dcrA3 HIS 34 HB2 0.01 -0.06 -0.01 -0.04 3.26 3.16 2dcrA3 HIS 34 HB3 -0.02 0.07 -0.01 -0.04 3.20 3.19 2dcrA3 HIS 34 HD2 -0.02 0.06 -0.14 -0.04 6.97 6.83 2dcrA3 HIS 34 HE1 -0.00 0.07 0.00 -0.04 7.75 7.78 2dcrA3 SER 35 H 0.03 0.18 0.12 -0.55 8.46 8.24 2dcrA3 SER 35 HA 0.06 0.17 0.44 -0.75 4.49 4.41 2dcrA3 SER 35 HB2 -0.39 0.03 0.17 -0.04 3.95 3.72 2dcrA3 SER 35 HB3 -0.16 -0.04 0.10 -0.04 3.93 3.78 2dcrA3 GLY 36 H 0.29 0.35 0.49 -0.55 8.43 9.02 2dcrA3 GLY 36 HA2 0.70 0.09 0.48 -0.51 4.01 4.76 2dcrA3 GLY 36 HA3 0.40 0.05 0.31 -0.51 4.01 4.26 2dcrA3 ASP 37 H 0.19 0.48 0.22 -0.55 8.40 8.74 2dcrA3 ASP 37 HA -0.02 0.15 0.58 -0.75 4.63 4.59 2dcrA3 ASP 37 HB2 0.08 0.02 0.26 -0.04 2.71 3.03 2dcrA3 ASP 37 HB3 0.03 0.07 -0.00 -0.04 2.70 2.76 2dcrA3 PHE 38 H -0.37 0.49 0.53 -0.55 8.34 8.43 2dcrA3 PHE 38 HA 0.05 0.29 1.06 -0.75 4.62 5.27 2dcrA3 PHE 38 HB2 -0.05 -0.02 0.03 -0.04 3.15 3.07 2dcrA3 PHE 38 HB3 0.01 -0.01 -0.05 -0.04 3.06 2.97 2dcrA3 PHE 38 HD2 -0.09 0.02 -0.13 -0.04 7.28 7.04 2dcrA3 PHE 38 HE2 -0.42 -0.07 -0.20 -0.04 7.38 6.65 2dcrA3 PHE 38 HZ -0.09 -0.03 -0.19 -0.04 7.32 6.97 2dcrA3 LEU 39 H 0.21 0.66 0.41 -0.55 8.37 9.10 2dcrA3 LEU 39 HA 0.40 0.10 0.76 -0.75 4.35 4.85 2dcrA3 LEU 39 HB2 0.18 0.14 0.16 -0.04 1.64 2.08 2dcrA3 LEU 39 HB3 0.02 -0.01 -0.07 -0.04 1.64 1.53 2dcrA3 LEU 39 HG 0.07 -0.04 -0.05 -0.04 1.64 1.58 2dcrA3 LEU 39 HD13 -0.05 0.01 -0.32 -0.04 0.93 0.53 2dcrA3 LEU 39 HD23 -0.08 0.00 -0.11 -0.04 0.89 0.66 2dcrA3 VAL 40 H 0.45 0.76 0.35 -0.55 8.24 9.26 2dcrA3 VAL 40 HA 0.13 0.23 0.98 -0.75 4.13 4.73 2dcrA3 VAL 40 HB 0.60 -0.05 0.09 -0.04 2.12 2.72 2dcrA3 VAL 40 HG13 -0.11 -0.00 -0.05 -0.04 0.97 0.77 2dcrA3 VAL 40 HG23 -0.16 -0.02 -0.14 -0.04 0.95 0.59 2dcrA3 ARG 41 H 0.17 0.77 0.35 -0.55 8.46 9.20 2dcrA3 ARG 41 HA 0.19 0.17 0.57 -0.75 4.34 4.52 2dcrA3 ARG 41 HB2 0.11 -0.11 0.10 -0.04 1.90 1.96 2dcrA3 ARG 41 HB3 0.10 0.01 -0.17 -0.04 1.80 1.70 2dcrA3 ARG 41 HG2 0.12 0.11 -0.17 -0.04 1.67 1.68 2dcrA3 ARG 41 HG3 0.11 -0.01 -0.35 -0.04 1.67 1.39 2dcrA3 ARG 41 HD2 0.04 -0.03 -0.19 -0.04 3.22 3.00 2dcrA3 ARG 41 HD3 0.06 -0.00 -0.25 -0.04 3.22 2.98 2dcrA3 GLU 42 H 0.20 0.07 0.33 -0.55 8.60 8.65 2dcrA3 GLU 42 HA 0.32 0.09 0.96 -0.75 4.29 4.91 2dcrA3 GLU 42 HB2 0.44 0.10 0.03 -0.04 2.09 2.62 2dcrA3 GLU 42 HB3 0.18 -0.08 0.17 -0.04 1.99 2.21 2dcrA3 GLU 42 HG2 0.04 0.09 0.06 -0.04 2.34 2.48 2dcrA3 GLU 42 HG3 -0.07 -0.11 -0.06 -0.04 2.34 2.06 2dcrA3 SER 43 H 0.08 0.56 0.28 -0.55 8.46 8.84 2dcrA3 SER 43 HA 0.05 0.05 0.45 -0.75 4.49 4.29 2dcrA3 SER 43 HB2 0.04 0.12 0.06 -0.04 3.95 4.13 2dcrA3 SER 43 HB3 0.02 -0.12 -0.05 -0.04 3.93 3.74 2dcrA3 GLN 44 H 0.02 0.13 0.11 -0.55 8.47 8.18 2dcrA3 GLN 44 HA 0.02 0.11 0.57 -0.75 4.36 4.31 2dcrA3 GLN 44 HB2 0.01 0.03 0.07 -0.04 2.15 2.22 2dcrA3 GLN 44 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2dcrA3 GLN 44 HG2 0.00 -0.03 0.15 -0.04 2.40 2.48 2dcrA3 GLN 44 HG3 0.00 0.02 0.13 -0.04 2.39 2.51 2dcrA3 GLN 44 HE21 -0.01 -0.01 0.05 -0.04 6.97 6.96 2dcrA3 GLN 44 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.67 2dcrA3 GLY 45 H 0.02 0.28 0.23 -0.55 8.43 8.41 2dcrA3 GLY 45 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 2dcrA3 GLY 45 HA3 0.01 0.03 0.19 -0.51 4.01 3.74 2dcrA3 LYS 46 H 0.01 0.05 -0.81 -0.55 8.42 7.11 2dcrA3 LYS 46 HA -0.00 0.18 0.73 -0.75 4.32 4.47 2dcrA3 LYS 46 HB2 -0.00 -0.06 -0.11 -0.04 1.87 1.65 2dcrA3 LYS 46 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.76 2dcrA3 LYS 46 HG2 0.01 0.09 -0.18 -0.04 1.46 1.33 2dcrA3 LYS 46 HG3 0.01 -0.02 -0.05 -0.04 1.46 1.36 2dcrA3 LYS 46 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 2dcrA3 LYS 46 HD3 0.00 0.06 -0.11 -0.04 1.68 1.59 2dcrA3 LYS 46 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 2dcrA3 LYS 46 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2dcrA3 GLN 47 H -0.03 0.18 -0.09 -0.55 8.47 7.99 2dcrA3 GLN 47 HA -0.10 0.18 0.73 -0.75 4.36 4.42 2dcrA3 GLN 47 HB2 -0.04 -0.00 0.16 -0.04 2.15 2.23 2dcrA3 GLN 47 HB3 -0.08 0.01 0.11 -0.04 2.02 2.02 2dcrA3 GLN 47 HG2 -0.02 0.08 -0.14 -0.04 2.40 2.28 2dcrA3 GLN 47 HG3 -0.02 -0.02 -0.26 -0.04 2.39 2.04 2dcrA3 GLN 47 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2dcrA3 GLN 47 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2dcrA3 GLU 48 H -0.09 0.32 -0.22 -0.55 8.60 8.06 2dcrA3 GLU 48 HA -0.08 0.15 0.64 -0.75 4.29 4.25 2dcrA3 GLU 48 HB2 -0.00 0.11 0.04 -0.04 2.09 2.20 2dcrA3 GLU 48 HB3 -0.00 -0.13 -0.05 -0.04 1.99 1.76 2dcrA3 GLU 48 HG2 0.04 -0.10 -0.16 -0.04 2.34 2.09 2dcrA3 GLU 48 HG3 0.06 0.18 -0.00 -0.04 2.34 2.54 2dcrA3 TYR 49 H 0.05 0.20 0.12 -0.55 8.29 8.11 2dcrA3 TYR 49 HA 0.10 0.21 0.99 -0.75 4.56 5.11 2dcrA3 TYR 49 HB2 0.06 -0.02 0.06 -0.04 3.06 3.12 2dcrA3 TYR 49 HB3 0.10 0.05 0.08 -0.04 2.98 3.17 2dcrA3 TYR 49 HD2 0.10 0.08 -0.18 -0.04 7.15 7.11 2dcrA3 TYR 49 HE2 0.15 0.04 -0.09 -0.04 6.85 6.91 2dcrA3 VAL 50 H 0.27 0.93 0.41 -0.55 8.24 9.29 2dcrA3 VAL 50 HA 0.13 -0.01 0.93 -0.75 4.13 4.43 2dcrA3 VAL 50 HB 0.12 -0.01 -0.17 -0.04 2.12 2.02 2dcrA3 VAL 50 HG13 0.10 0.07 -0.18 -0.04 0.97 0.92 2dcrA3 VAL 50 HG23 0.11 0.00 -0.39 -0.04 0.95 0.63 2dcrA3 LEU 51 H 0.11 0.69 0.26 -0.55 8.37 8.89 2dcrA3 LEU 51 HA 0.06 0.15 0.91 -0.75 4.35 4.72 2dcrA3 LEU 51 HB2 0.04 -0.05 -0.01 -0.04 1.64 1.57 2dcrA3 LEU 51 HB3 0.16 -0.04 0.03 -0.04 1.64 1.76 2dcrA3 LEU 51 HG 0.08 -0.03 -0.27 -0.04 1.64 1.38 2dcrA3 LEU 51 HD13 -0.13 0.05 -0.05 -0.04 0.93 0.75 2dcrA3 LEU 51 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 2dcrA3 SER 52 H 0.10 0.58 0.22 -0.55 8.46 8.81 2dcrA3 SER 52 HA 0.07 0.34 0.41 -0.75 4.49 4.56 2dcrA3 SER 52 HB2 0.07 -0.05 -0.14 -0.04 3.95 3.78 2dcrA3 SER 52 HB3 0.05 -0.08 0.00 -0.04 3.93 3.86 2dcrA3 VAL 53 H 0.11 0.42 0.07 -0.55 8.24 8.28 2dcrA3 VAL 53 HA 0.20 0.33 0.92 -0.75 4.13 4.82 2dcrA3 VAL 53 HB 0.17 -0.04 -0.06 -0.04 2.12 2.14 2dcrA3 VAL 53 HG13 0.14 -0.03 -0.13 -0.04 0.97 0.91 2dcrA3 VAL 53 HG23 0.23 0.04 -0.21 -0.04 0.95 0.97 2dcrA3 LEU 54 H 0.22 0.55 0.18 -0.55 8.37 8.76 2dcrA3 LEU 54 HA 0.15 0.09 0.57 -0.75 4.35 4.39 2dcrA3 LEU 54 HB2 0.08 0.04 -0.07 -0.04 1.64 1.65 2dcrA3 LEU 54 HB3 0.13 -0.01 0.07 -0.04 1.64 1.78 2dcrA3 LEU 54 HG 0.05 -0.16 -0.41 -0.04 1.64 1.08 2dcrA3 LEU 54 HD13 0.04 0.00 -0.40 -0.04 0.93 0.54 2dcrA3 LEU 54 HD23 -0.01 0.07 -0.60 -0.04 0.89 0.31 2dcrA3 TRP 55 H 0.26 0.70 0.19 -0.55 7.97 8.57 2dcrA3 TRP 55 HA 0.07 0.09 0.73 -0.75 4.62 4.75 2dcrA3 TRP 55 HB2 0.10 -0.01 -0.22 -0.04 3.23 3.06 2dcrA3 TRP 55 HB3 0.08 0.04 -0.02 -0.04 3.23 3.28 2dcrA3 TRP 55 HD1 0.06 0.02 -0.11 -0.04 7.22 7.15 2dcrA3 TRP 55 HE1 0.03 0.19 -0.11 -0.04 10.20 10.27 2dcrA3 TRP 55 HE3 0.11 0.13 -0.02 -0.04 7.59 7.76 2dcrA3 TRP 55 HZ2 0.03 0.16 0.06 -0.04 7.44 7.64 2dcrA3 TRP 55 HZ3 0.23 0.05 -0.07 -0.04 7.13 7.30 2dcrA3 TRP 55 HH2 0.03 0.07 -0.01 -0.04 7.19 7.24 2dcrA3 ASP 56 H -0.51 0.20 0.12 -0.55 8.40 7.66 2dcrA3 ASP 56 HA -0.16 0.06 0.32 -0.75 4.63 4.09 2dcrA3 ASP 56 HB2 0.08 0.12 0.08 -0.04 2.71 2.95 2dcrA3 ASP 56 HB3 0.00 0.02 0.19 -0.04 2.70 2.87 2dcrA3 GLY 57 H -0.04 -0.03 -0.54 -0.55 8.43 7.27 2dcrA3 GLY 57 HA2 -0.01 0.02 0.15 -0.51 4.01 3.65 2dcrA3 GLY 57 HA3 -0.02 0.11 0.45 -0.51 4.01 4.04 2dcrA3 LEU 58 H 0.07 0.50 -0.32 -0.55 8.37 8.07 2dcrA3 LEU 58 HA 0.03 0.21 0.82 -0.75 4.35 4.66 2dcrA3 LEU 58 HB2 0.04 0.04 -0.11 -0.04 1.64 1.56 2dcrA3 LEU 58 HB3 0.06 0.02 0.07 -0.04 1.64 1.74 2dcrA3 LEU 58 HG 0.04 0.09 -0.20 -0.04 1.64 1.54 2dcrA3 LEU 58 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.87 2dcrA3 LEU 58 HD23 -0.02 -0.04 -0.24 -0.04 0.89 0.55 2dcrA3 PRO 59 HA 0.08 0.11 0.57 -0.51 4.44 4.69 2dcrA3 PRO 59 HB2 0.05 0.03 0.02 -0.04 2.28 2.34 2dcrA3 PRO 59 HB3 0.04 0.01 -0.07 -0.04 2.02 1.97 2dcrA3 PRO 59 HG2 0.04 0.01 0.09 -0.04 2.03 2.13 2dcrA3 PRO 59 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 2dcrA3 PRO 59 HD2 0.04 0.10 0.14 -0.04 3.68 3.92 2dcrA3 PRO 59 HD3 0.03 0.20 0.02 -0.04 3.65 3.86 2dcrA3 ARG 60 H 0.05 0.36 0.44 -0.55 8.46 8.75 2dcrA3 ARG 60 HA -0.38 0.01 0.39 -0.75 4.34 3.61 2dcrA3 ARG 60 HB2 -0.07 -0.00 0.06 -0.04 1.90 1.85 2dcrA3 ARG 60 HB3 -1.19 -0.10 -0.00 -0.04 1.80 0.47 2dcrA3 ARG 60 HG2 0.10 0.23 0.17 -0.04 1.67 2.13 2dcrA3 ARG 60 HG3 0.21 -0.09 -0.01 -0.04 1.67 1.74 2dcrA3 ARG 60 HD2 -0.35 -0.04 -0.01 -0.04 3.22 2.78 2dcrA3 ARG 60 HD3 0.00 0.08 -0.03 -0.04 3.22 3.23 2dcrA3 HIS 61 H -1.06 0.11 -0.01 -0.55 8.41 6.91 2dcrA3 HIS 61 HA -0.11 0.46 0.90 -0.75 4.63 5.13 2dcrA3 HIS 61 HB2 -0.06 -0.03 0.08 -0.04 3.26 3.21 2dcrA3 HIS 61 HB3 -0.07 0.11 -0.13 -0.04 3.20 3.06 2dcrA3 HIS 61 HD2 -0.09 0.33 -0.01 -0.04 6.97 7.15 2dcrA3 HIS 61 HE1 -0.06 -0.02 0.00 -0.04 7.75 7.63 2dcrA3 PHE 62 H -0.18 0.16 -0.06 -0.55 8.34 7.71 2dcrA3 PHE 62 HA -0.02 0.07 0.72 -0.75 4.62 4.63 2dcrA3 PHE 62 HB2 -0.06 -0.03 -0.01 -0.04 3.15 3.02 2dcrA3 PHE 62 HB3 -0.05 0.10 0.04 -0.04 3.06 3.11 2dcrA3 PHE 62 HD2 -0.09 0.04 -0.08 -0.04 7.28 7.11 2dcrA3 PHE 62 HE2 -0.11 0.02 -0.10 -0.04 7.38 7.15 2dcrA3 PHE 62 HZ -0.11 -0.00 -0.10 -0.04 7.32 7.07 2dcrA3 ILE 63 H 0.14 0.11 0.16 -0.55 8.25 8.11 2dcrA3 ILE 63 HA 0.11 0.02 0.76 -0.75 4.18 4.32 2dcrA3 ILE 63 HB 0.09 -0.06 0.14 -0.04 1.89 2.02 2dcrA3 ILE 63 HG12 0.09 0.01 0.04 -0.04 1.49 1.59 2dcrA3 ILE 63 HG13 0.07 -0.02 0.05 -0.04 1.21 1.26 2dcrA3 ILE 63 HG23 0.08 0.06 -0.02 -0.04 0.93 1.00 2dcrA3 ILE 63 HD13 0.07 -0.01 -0.03 -0.04 0.88 0.87 2dcrA3 ILE 64 H 0.12 0.54 0.16 -0.55 8.25 8.53 2dcrA3 ILE 64 HA 0.05 -0.01 0.50 -0.75 4.18 3.97 2dcrA3 ILE 64 HB 0.18 0.01 -0.04 -0.04 1.89 1.99 2dcrA3 ILE 64 HG12 0.12 -0.09 -0.52 -0.04 1.49 0.95 2dcrA3 ILE 64 HG13 0.11 -0.03 -0.23 -0.04 1.21 1.02 2dcrA3 ILE 64 HG23 0.02 0.05 -0.06 -0.04 0.93 0.89 2dcrA3 ILE 64 HD13 -0.06 0.01 -0.13 -0.04 0.88 0.66 2dcrA3 GLN 65 H 0.06 0.00 0.10 -0.55 8.47 8.09 2dcrA3 GLN 65 HA 0.07 0.13 0.43 -0.75 4.36 4.24 2dcrA3 GLN 65 HB2 0.18 -0.15 -0.06 -0.04 2.15 2.07 2dcrA3 GLN 65 HB3 0.07 0.04 0.13 -0.04 2.02 2.21 2dcrA3 GLN 65 HG2 0.01 0.04 -0.57 -0.04 2.40 1.83 2dcrA3 GLN 65 HG3 0.01 0.11 0.02 -0.04 2.39 2.49 2dcrA3 GLN 65 HE21 0.04 -0.04 -0.34 -0.04 6.97 6.59 2dcrA3 GLN 65 HE22 -0.07 -0.00 -0.13 -0.04 7.69 7.45 2dcrA3 SER 66 H 0.06 0.22 0.14 -0.55 8.46 8.33 2dcrA3 SER 66 HA -0.03 0.13 0.32 -0.75 4.49 4.16 2dcrA3 SER 66 HB2 0.14 0.13 -0.17 -0.04 3.95 4.01 2dcrA3 SER 66 HB3 0.04 -0.00 -0.02 -0.04 3.93 3.91 2dcrA3 LEU 67 H -0.16 0.41 0.01 -0.55 8.37 8.09 2dcrA3 LEU 67 HA -0.04 0.22 0.64 -0.75 4.35 4.42 2dcrA3 LEU 67 HB2 -0.05 -0.02 0.17 -0.04 1.64 1.70 2dcrA3 LEU 67 HB3 -0.04 0.12 0.05 -0.04 1.64 1.72 2dcrA3 LEU 67 HG -0.12 -0.17 0.02 -0.04 1.64 1.34 2dcrA3 LEU 67 HD13 -0.06 0.02 -0.03 -0.04 0.93 0.82 2dcrA3 LEU 67 HD23 -0.06 0.01 -0.34 -0.04 0.89 0.46 2dcrA3 ASP 68 H -0.08 0.07 0.13 -0.55 8.40 7.98 2dcrA3 ASP 68 HA -0.05 0.16 0.42 -0.75 4.63 4.40 2dcrA3 ASP 68 HB2 -0.07 -0.14 0.18 -0.04 2.71 2.64 2dcrA3 ASP 68 HB3 -0.05 0.08 0.02 -0.04 2.70 2.71 2dcrA3 ASN 69 H -0.12 -0.09 0.11 -0.55 8.53 7.88 2dcrA3 ASN 69 HA -0.13 0.23 0.60 -0.75 4.76 4.70 2dcrA3 ASN 69 HB2 -0.05 -0.02 -0.21 -0.04 2.88 2.56 2dcrA3 ASN 69 HB3 -0.06 -0.03 -0.02 -0.04 2.79 2.64 2dcrA3 ASN 69 HD21 -0.02 0.03 0.23 -0.04 7.03 7.23 2dcrA3 ASN 69 HD22 0.02 -0.01 0.11 -0.04 7.74 7.82 2dcrA3 LEU 70 H -0.24 -0.14 0.04 -0.55 8.37 7.49 2dcrA3 LEU 70 HA -0.30 0.39 0.75 -0.75 4.35 4.43 2dcrA3 LEU 70 HB2 -0.12 -0.06 -0.18 -0.04 1.64 1.24 2dcrA3 LEU 70 HB3 -0.06 -0.00 -0.16 -0.04 1.64 1.37 2dcrA3 LEU 70 HG -0.11 -0.10 -0.38 -0.04 1.64 1.01 2dcrA3 LEU 70 HD13 -0.08 -0.01 -0.10 -0.04 0.93 0.69 2dcrA3 LEU 70 HD23 -0.09 0.04 -0.36 -0.04 0.89 0.44 2dcrA3 TYR 71 H 0.04 0.45 0.18 -0.55 8.29 8.41 2dcrA3 TYR 71 HA 0.02 0.07 0.51 -0.75 4.56 4.40 2dcrA3 TYR 71 HB2 0.03 0.01 -0.05 -0.04 3.06 3.01 2dcrA3 TYR 71 HB3 0.01 0.01 -0.14 -0.04 2.98 2.82 2dcrA3 TYR 71 HD2 0.06 0.28 -0.39 -0.04 7.15 7.06 2dcrA3 TYR 71 HE2 0.08 0.12 -0.25 -0.04 6.85 6.76 2dcrA3 ARG 72 H 0.07 0.23 0.02 -0.55 8.46 8.21 2dcrA3 ARG 72 HA 0.05 0.19 0.71 -0.75 4.34 4.54 2dcrA3 ARG 72 HB2 0.01 0.37 -0.30 -0.04 1.90 1.94 2dcrA3 ARG 72 HB3 0.01 -0.18 -0.43 -0.04 1.80 1.16 2dcrA3 ARG 72 HG2 -0.02 -0.07 -0.16 -0.04 1.67 1.39 2dcrA3 ARG 72 HG3 -0.00 -0.11 -0.05 -0.04 1.67 1.47 2dcrA3 ARG 72 HD2 -0.01 -0.03 -0.12 -0.04 3.22 3.02 2dcrA3 ARG 72 HD3 -0.01 0.21 -0.45 -0.04 3.22 2.93 2dcrA3 LEU 73 H -0.01 0.11 0.01 -0.55 8.37 7.92 2dcrA3 LEU 73 HA -0.05 0.21 0.90 -0.75 4.35 4.65 2dcrA3 LEU 73 HB2 -0.08 -0.08 -0.10 -0.04 1.64 1.33 2dcrA3 LEU 73 HB3 -0.12 -0.06 0.08 -0.04 1.64 1.50 2dcrA3 LEU 73 HG -0.19 0.17 -0.01 -0.04 1.64 1.57 2dcrA3 LEU 73 HD13 -0.13 -0.01 0.07 -0.04 0.93 0.81 2dcrA3 LEU 73 HD23 -0.22 -0.04 -0.05 -0.04 0.89 0.55 2dcrA3 GLU 74 H -0.07 -0.02 0.12 -0.55 8.60 8.07 2dcrA3 GLU 74 HA -0.07 0.16 0.75 -0.75 4.29 4.38 2dcrA3 GLU 74 HB2 -0.10 0.21 0.08 -0.04 2.09 2.24 2dcrA3 GLU 74 HB3 -0.06 -0.13 0.13 -0.04 1.99 1.89 2dcrA3 GLU 74 HG2 -0.05 -0.01 -0.10 -0.04 2.34 2.13 2dcrA3 GLU 74 HG3 -0.07 0.01 0.01 -0.04 2.34 2.25 2dcrA3 GLY 75 H -0.03 -0.05 0.05 -0.55 8.43 7.86 2dcrA3 GLY 75 HA2 -0.02 0.20 0.60 -0.51 4.01 4.28 2dcrA3 GLY 75 HA3 -0.01 -0.04 0.33 -0.51 4.01 3.78 2dcrA3 GLU 76 H 0.01 0.07 0.11 -0.55 8.60 8.24 2dcrA3 GLU 76 HA -0.03 0.07 0.37 -0.75 4.29 3.95 2dcrA3 GLU 76 HB2 -0.08 -0.01 0.16 -0.04 2.09 2.12 2dcrA3 GLU 76 HB3 -0.03 -0.01 0.13 -0.04 1.99 2.04 2dcrA3 GLU 76 HG2 0.06 -0.10 0.01 -0.04 2.34 2.27 2dcrA3 GLU 76 HG3 -0.05 0.16 -0.24 -0.04 2.34 2.17 2dcrA3 GLY 77 H -0.07 0.08 0.13 -0.55 8.43 8.03 2dcrA3 GLY 77 HA2 0.09 0.35 0.89 -0.51 4.01 4.83 2dcrA3 GLY 77 HA3 -0.01 -0.09 0.13 -0.51 4.01 3.53 2dcrA3 PHE 78 H 0.23 0.45 0.32 -0.55 8.34 8.79 2dcrA3 PHE 78 HA -0.03 0.19 0.75 -0.75 4.62 4.79 2dcrA3 PHE 78 HB2 0.01 0.01 -0.07 -0.04 3.15 3.06 2dcrA3 PHE 78 HB3 0.02 -0.09 -0.03 -0.04 3.06 2.91 2dcrA3 PHE 78 HD2 -0.09 -0.09 -0.21 -0.04 7.28 6.85 2dcrA3 PHE 78 HE2 -0.24 -0.05 -0.03 -0.04 7.38 7.02 2dcrA3 PHE 78 HZ -0.55 -0.04 0.01 -0.04 7.32 6.69 2dcrA3 PRO 79 HA 0.03 0.20 0.41 -0.51 4.44 4.57 2dcrA3 PRO 79 HB2 0.08 0.04 0.05 -0.04 2.28 2.41 2dcrA3 PRO 79 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2dcrA3 PRO 79 HG2 0.15 0.01 0.05 -0.04 2.03 2.20 2dcrA3 PRO 79 HG3 0.05 0.05 0.07 -0.04 2.03 2.16 2dcrA3 PRO 79 HD2 0.23 0.13 0.23 -0.04 3.68 4.23 2dcrA3 PRO 79 HD3 -0.06 0.14 0.16 -0.04 3.65 3.85 2dcrA3 SER 80 H 0.29 0.16 -0.33 -0.55 8.46 8.03 2dcrA3 SER 80 HA 0.32 0.19 0.75 -0.75 4.49 4.99 2dcrA3 SER 80 HB2 0.12 -0.18 -0.02 -0.04 3.95 3.84 2dcrA3 SER 80 HB3 0.09 0.01 0.10 -0.04 3.93 4.08 2dcrA3 ILE 81 H -0.21 0.18 0.11 -0.55 8.25 7.78 2dcrA3 ILE 81 HA -0.27 0.11 0.59 -0.75 4.18 3.85 2dcrA3 ILE 81 HB -0.18 0.03 0.12 -0.04 1.89 1.81 2dcrA3 ILE 81 HG12 -0.68 0.01 -0.04 -0.04 1.49 0.74 2dcrA3 ILE 81 HG13 -1.90 -0.00 -0.05 -0.04 1.21 -0.78 2dcrA3 ILE 81 HG23 -0.28 -0.00 -0.12 -0.04 0.93 0.49 2dcrA3 ILE 81 HD13 -0.22 0.03 -0.03 -0.04 0.88 0.61 2dcrA3 PRO 82 HA 0.38 0.02 0.26 -0.51 4.44 4.59 2dcrA3 PRO 82 HB2 0.17 0.33 0.04 -0.04 2.28 2.78 2dcrA3 PRO 82 HB3 0.40 -0.02 0.04 -0.04 2.02 2.40 2dcrA3 PRO 82 HG2 0.07 0.14 0.02 -0.04 2.03 2.22 2dcrA3 PRO 82 HG3 0.02 0.04 -0.14 -0.04 2.03 1.91 2dcrA3 PRO 82 HD2 0.04 -0.09 0.15 -0.04 3.68 3.73 2dcrA3 PRO 82 HD3 0.16 0.13 0.14 -0.04 3.65 4.04 2dcrA3 LEU 83 H 0.07 0.09 -0.50 -0.55 8.37 7.49 2dcrA3 LEU 83 HA 0.03 0.05 0.40 -0.75 4.35 4.08 2dcrA3 LEU 83 HB2 0.15 -0.04 0.01 -0.04 1.64 1.72 2dcrA3 LEU 83 HB3 0.16 0.00 0.12 -0.04 1.64 1.88 2dcrA3 LEU 83 HG 0.11 -0.03 -0.07 -0.04 1.64 1.62 2dcrA3 LEU 83 HD13 0.08 0.00 -0.03 -0.04 0.93 0.94 2dcrA3 LEU 83 HD23 0.16 -0.01 -0.00 -0.04 0.89 1.00 2dcrA3 LEU 84 H -0.09 0.39 -0.53 -0.55 8.37 7.59 2dcrA3 LEU 84 HA -0.52 0.16 0.81 -0.75 4.35 4.04 2dcrA3 LEU 84 HB2 -0.03 0.06 0.01 -0.04 1.64 1.64 2dcrA3 LEU 84 HB3 -0.14 0.08 0.04 -0.04 1.64 1.58 2dcrA3 LEU 84 HG -0.13 -0.04 -0.12 -0.04 1.64 1.31 2dcrA3 LEU 84 HD13 -0.14 -0.01 0.00 -0.04 0.93 0.74 2dcrA3 LEU 84 HD23 0.07 -0.03 -0.07 -0.04 0.89 0.82 2dcrA3 ILE 85 H -0.16 0.31 -0.00 -0.55 8.25 7.85 2dcrA3 ILE 85 HA -0.35 0.08 0.31 -0.75 4.18 3.47 2dcrA3 ILE 85 HB -0.07 0.09 0.12 -0.04 1.89 1.99 2dcrA3 ILE 85 HG12 -0.31 0.15 -0.00 -0.04 1.49 1.29 2dcrA3 ILE 85 HG13 -1.06 -0.02 -0.07 -0.04 1.21 0.01 2dcrA3 ILE 85 HG23 -0.40 -0.00 -0.13 -0.04 0.93 0.36 2dcrA3 ILE 85 HD13 -0.70 -0.01 -0.11 -0.04 0.88 0.02 2dcrA3 ASP 86 H -0.06 0.28 -0.17 -0.55 8.40 7.91 2dcrA3 ASP 86 HA -0.06 0.08 0.37 -0.75 4.63 4.27 2dcrA3 ASP 86 HB2 -0.03 0.03 0.10 -0.04 2.71 2.78 2dcrA3 ASP 86 HB3 -0.18 0.04 0.01 -0.04 2.70 2.54 2dcrA3 HIS 87 H -0.04 0.14 -0.36 -0.55 8.41 7.60 2dcrA3 HIS 87 HA -0.11 0.07 0.37 -0.75 4.63 4.21 2dcrA3 HIS 87 HB2 -0.34 0.11 0.03 -0.04 3.26 3.03 2dcrA3 HIS 87 HB3 -0.13 -0.01 0.10 -0.04 3.20 3.12 2dcrA3 HIS 87 HD2 -0.48 -0.04 -0.12 -0.04 6.97 6.28 2dcrA3 HIS 87 HE1 0.10 -0.01 -0.01 -0.04 7.75 7.79 2dcrA3 LEU 88 H -0.13 0.27 -0.59 -0.55 8.37 7.38 2dcrA3 LEU 88 HA -0.11 0.06 0.83 -0.75 4.35 4.38 2dcrA3 LEU 88 HB2 -0.24 0.12 0.12 -0.04 1.64 1.60 2dcrA3 LEU 88 HB3 -0.23 -0.02 0.00 -0.04 1.64 1.35 2dcrA3 LEU 88 HG -0.19 0.07 -0.10 -0.04 1.64 1.38 2dcrA3 LEU 88 HD13 -0.21 -0.01 -0.12 -0.04 0.93 0.55 2dcrA3 LEU 88 HD23 -0.09 -0.04 -0.21 -0.04 0.89 0.51 2dcrA3 LEU 89 H -0.12 0.47 0.15 -0.55 8.37 8.32 2dcrA3 LEU 89 HA -0.06 0.19 0.45 -0.75 4.35 4.18 2dcrA3 LEU 89 HB2 -0.05 0.11 0.07 -0.04 1.64 1.72 2dcrA3 LEU 89 HB3 0.01 -0.02 0.04 -0.04 1.64 1.63 2dcrA3 LEU 89 HG 0.13 0.02 -0.29 -0.04 1.64 1.45 2dcrA3 LEU 89 HD13 0.29 -0.03 -0.21 -0.04 0.93 0.94 2dcrA3 LEU 89 HD23 0.13 0.06 -0.09 -0.04 0.89 0.94 2dcrA3 SER 90 H -0.07 0.58 0.08 -0.55 8.46 8.50 2dcrA3 SER 90 HA -0.01 0.12 0.43 -0.75 4.49 4.28 2dcrA3 SER 90 HB2 -0.07 -0.02 0.11 -0.04 3.95 3.93 2dcrA3 SER 90 HB3 -0.07 -0.00 -0.02 -0.04 3.93 3.80 2dcrA3 THR 91 H -0.06 0.01 -0.59 -0.55 8.28 7.10 2dcrA3 THR 91 HA -0.02 0.12 0.39 -0.75 4.39 4.13 2dcrA3 THR 91 HB -0.02 -0.03 0.05 -0.04 4.32 4.28 2dcrA3 THR 91 HG23 -0.02 -0.03 -0.06 -0.04 1.22 1.07 2dcrA3 GLN 92 H -0.07 0.25 -0.16 -0.55 8.47 7.95 2dcrA3 GLN 92 HA -0.13 0.08 0.39 -0.75 4.36 3.94 2dcrA3 GLN 92 HB2 -0.01 0.12 0.24 -0.04 2.15 2.45 2dcrA3 GLN 92 HB3 -0.04 -0.07 0.18 -0.04 2.02 2.04 2dcrA3 GLN 92 HG2 0.00 0.03 -0.47 -0.04 2.40 1.92 2dcrA3 GLN 92 HG3 0.04 -0.07 -0.07 -0.04 2.39 2.25 2dcrA3 GLN 92 HE21 -0.05 0.12 0.15 -0.04 6.97 7.16 2dcrA3 GLN 92 HE22 -0.10 0.32 0.27 -0.04 7.69 8.14 2dcrA3 GLN 93 H -0.11 0.13 0.01 -0.55 8.47 7.96 2dcrA3 GLN 93 HA -0.09 0.13 0.36 -0.75 4.36 4.02 2dcrA3 GLN 93 HB2 -0.11 -0.06 0.16 -0.04 2.15 2.10 2dcrA3 GLN 93 HB3 -0.12 0.01 -0.13 -0.04 2.02 1.74 2dcrA3 GLN 93 HG2 -0.06 0.02 0.03 -0.04 2.40 2.36 2dcrA3 GLN 93 HG3 -0.05 0.03 -0.02 -0.04 2.39 2.31 2dcrA3 GLN 93 HE21 -0.02 0.04 0.06 -0.04 6.97 7.01 2dcrA3 GLN 93 HE22 0.01 -0.06 0.02 -0.04 7.69 7.62 2dcrA3 PRO 94 HA -0.26 0.38 0.35 -0.51 4.44 4.40 2dcrA3 PRO 94 HB2 -0.15 -0.08 -0.09 -0.04 2.28 1.93 2dcrA3 PRO 94 HB3 -0.11 0.11 0.07 -0.04 2.02 2.05 2dcrA3 PRO 94 HG2 -0.10 -0.04 0.07 -0.04 2.03 1.92 2dcrA3 PRO 94 HG3 -0.07 0.05 0.06 -0.04 2.03 2.04 2dcrA3 PRO 94 HD2 -0.09 0.01 0.21 -0.04 3.68 3.77 2dcrA3 PRO 94 HD3 -0.08 0.26 0.22 -0.04 3.65 4.01 2dcrA3 LEU 95 H -0.39 0.81 0.24 -0.55 8.37 8.48 2dcrA3 LEU 95 HA -0.31 0.03 0.22 -0.75 4.35 3.54 2dcrA3 LEU 95 HB2 -0.69 -0.11 -0.01 -0.04 1.64 0.79 2dcrA3 LEU 95 HB3 -0.60 -0.03 -0.05 -0.04 1.64 0.92 2dcrA3 LEU 95 HG -0.48 0.22 -0.25 -0.04 1.64 1.08 2dcrA3 LEU 95 HD13 -0.33 -0.02 -0.18 -0.04 0.93 0.37 2dcrA3 LEU 95 HD23 -0.33 -0.00 -0.18 -0.04 0.89 0.34 2dcrA3 THR 96 H -0.34 0.16 -0.03 -0.55 8.28 7.53 2dcrA3 THR 96 HA -0.20 0.24 0.44 -0.75 4.39 4.12 2dcrA3 THR 96 HB -0.42 0.25 -0.02 -0.04 4.32 4.08 2dcrA3 THR 96 HG23 -0.40 -0.05 -0.11 -0.04 1.22 0.61 2dcrA3 LYS 97 H -0.09 0.27 0.14 -0.55 8.42 8.19 2dcrA3 LYS 97 HA -0.05 0.14 0.50 -0.75 4.32 4.15 2dcrA3 LYS 97 HB2 -0.03 0.01 0.12 -0.04 1.87 1.92 2dcrA3 LYS 97 HB3 -0.02 0.06 0.08 -0.04 1.79 1.86 2dcrA3 LYS 97 HG2 -0.03 0.04 0.04 -0.04 1.46 1.47 2dcrA3 LYS 97 HG3 -0.04 0.03 0.05 -0.04 1.46 1.46 2dcrA3 LYS 97 HD2 -0.08 -0.14 -0.07 -0.04 1.69 1.36 2dcrA3 LYS 97 HD3 -0.05 0.05 0.05 -0.04 1.68 1.69 2dcrA3 LYS 97 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.87 2dcrA3 LYS 97 HE3 -0.06 0.07 -0.01 -0.04 2.99 2.95 2dcrA3 LYS 98 H -0.04 -0.01 -0.31 -0.55 8.42 7.51 2dcrA3 LYS 98 HA 0.02 0.16 0.51 -0.75 4.32 4.26 2dcrA3 LYS 98 HB2 0.06 -0.06 -0.00 -0.04 1.87 1.82 2dcrA3 LYS 98 HB3 0.08 0.06 -0.03 -0.04 1.79 1.86 2dcrA3 LYS 98 HG2 0.02 -0.06 -0.01 -0.04 1.46 1.37 2dcrA3 LYS 98 HG3 0.05 0.03 0.01 -0.04 1.46 1.50 2dcrA3 LYS 98 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 2dcrA3 LYS 98 HD3 0.04 0.04 0.08 -0.04 1.68 1.79 2dcrA3 LYS 98 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 2dcrA3 LYS 98 HE3 0.01 -0.04 -0.11 -0.04 2.99 2.81 2dcrA3 SER 99 H -0.04 0.02 -0.33 -0.55 8.46 7.57 2dcrA3 SER 99 HA 0.11 0.22 0.64 -0.75 4.49 4.71 2dcrA3 SER 99 HB2 0.10 -0.12 -0.12 -0.04 3.95 3.77 2dcrA3 SER 99 HB3 0.21 0.01 -0.03 -0.04 3.93 4.08 2dcrA3 GLY 100 H -0.09 0.34 0.18 -0.55 8.43 8.31 2dcrA3 GLY 100 HA2 -0.14 0.00 0.35 -0.51 4.01 3.72 2dcrA3 GLY 100 HA3 0.00 0.08 0.40 -0.51 4.01 3.98 2dcrA3 VAL 101 H -0.45 -0.10 -0.28 -0.55 8.24 6.86 2dcrA3 VAL 101 HA -3.00 0.09 0.46 -0.75 4.13 0.93 2dcrA3 VAL 101 HB -0.64 -0.13 -0.01 -0.04 2.12 1.30 2dcrA3 VAL 101 HG13 -0.60 0.03 -0.17 -0.04 0.97 0.20 2dcrA3 VAL 101 HG23 -0.20 -0.00 -0.08 -0.04 0.95 0.63 2dcrA3 VAL 102 H -2.32 0.17 0.17 -0.55 8.24 5.71 2dcrA3 VAL 102 HA -0.44 0.31 0.66 -0.75 4.13 3.90 2dcrA3 VAL 102 HB -0.24 0.02 -0.19 -0.04 2.12 1.67 2dcrA3 VAL 102 HG13 -0.07 0.02 -0.25 -0.04 0.97 0.62 2dcrA3 VAL 102 HG23 -0.28 0.02 -0.13 -0.04 0.95 0.51 2dcrA3 LEU 103 H -0.27 0.25 0.06 -0.55 8.37 7.86 2dcrA3 LEU 103 HA 0.01 0.11 0.80 -0.75 4.35 4.51 2dcrA3 LEU 103 HB2 -0.20 0.01 -0.11 -0.04 1.64 1.30 2dcrA3 LEU 103 HB3 -0.29 -0.01 -0.08 -0.04 1.64 1.22 2dcrA3 LEU 103 HG -0.37 0.04 -0.12 -0.04 1.64 1.15 2dcrA3 LEU 103 HD13 -0.71 0.00 -0.06 -0.04 0.93 0.12 2dcrA3 LEU 103 HD23 -0.55 0.00 -0.24 -0.04 0.89 0.07 2dcrA3 HIS 104 H 0.45 0.25 0.27 -0.55 8.41 8.83 2dcrA3 HIS 104 HA 0.15 0.21 0.87 -0.75 4.63 5.10 2dcrA3 HIS 104 HB2 0.25 -0.07 0.16 -0.04 3.26 3.57 2dcrA3 HIS 104 HB3 0.14 -0.04 -0.08 -0.04 3.20 3.17 2dcrA3 HIS 104 HD2 0.10 0.01 0.06 -0.04 6.97 7.10 2dcrA3 HIS 104 HE1 0.25 -0.03 -0.01 -0.04 7.75 7.91 2dcrA3 ARG 105 H 0.25 0.63 0.21 -0.55 8.46 8.99 2dcrA3 ARG 105 HA -0.00 0.20 0.95 -0.75 4.34 4.74 2dcrA3 ARG 105 HB2 0.07 0.02 -0.37 -0.04 1.90 1.58 2dcrA3 ARG 105 HB3 0.04 -0.09 -0.22 -0.04 1.80 1.48 2dcrA3 ARG 105 HG2 0.01 -0.03 -0.09 -0.04 1.67 1.52 2dcrA3 ARG 105 HG3 -0.03 0.01 -0.07 -0.04 1.67 1.54 2dcrA3 ARG 105 HD2 0.02 0.09 0.10 -0.04 3.22 3.38 2dcrA3 ARG 105 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.10 2dcrA3 ALA 106 H -0.15 0.23 0.13 -0.55 8.40 8.06 2dcrA3 ALA 106 HA -0.86 0.27 1.00 -0.75 4.34 4.00 2dcrA3 ALA 106 HB3 0.03 -0.02 0.02 -0.04 1.41 1.41 2dcrA3 VAL 107 H -0.08 0.37 0.23 -0.55 8.24 8.20 2dcrA3 VAL 107 HA 0.05 0.10 0.48 -0.75 4.13 4.00 2dcrA3 VAL 107 HB 0.24 -0.02 -0.03 -0.04 2.12 2.28 2dcrA3 VAL 107 HG13 0.09 0.03 -0.04 -0.04 0.97 1.00 2dcrA3 VAL 107 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.82 2dcrA3 PRO 108 HA -0.01 -0.05 0.52 -0.51 4.44 4.38 2dcrA3 PRO 108 HB2 -0.02 0.04 -0.08 -0.04 2.28 2.17 2dcrA3 PRO 108 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.99 2dcrA3 PRO 108 HG2 0.01 0.06 0.12 -0.04 2.03 2.19 2dcrA3 PRO 108 HG3 0.01 0.00 0.10 -0.04 2.03 2.10 2dcrA3 PRO 108 HD2 0.05 0.09 0.20 -0.04 3.68 3.98 2dcrA3 PRO 108 HD3 0.03 0.22 0.30 -0.04 3.65 4.16 2dcrA3 SER 109 H -0.15 0.60 0.19 -0.55 8.46 8.56 2dcrA3 SER 109 HA -0.32 0.03 0.62 -0.75 4.49 4.06 2dcrA3 SER 109 HB2 -1.10 -0.04 0.03 -0.04 3.95 2.80 2dcrA3 SER 109 HB3 -0.35 0.15 0.19 -0.04 3.93 3.88 2dcrA3 GLY 110 H -0.15 0.21 0.12 -0.55 8.43 8.06 2dcrA3 GLY 110 HA2 -0.07 -0.00 0.28 -0.51 4.01 3.70 2dcrA3 GLY 110 HA3 -0.08 0.16 0.44 -0.51 4.01 4.03 2dcrA3 PRO 111 HA -0.08 0.22 0.38 -0.51 4.44 4.45 2dcrA3 PRO 111 HB2 -0.03 0.01 0.11 -0.04 2.28 2.33 2dcrA3 PRO 111 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.01 2dcrA3 PRO 111 HG2 -0.03 0.05 -0.05 -0.04 2.03 1.96 2dcrA3 PRO 111 HG3 -0.03 0.02 0.03 -0.04 2.03 2.01 2dcrA3 PRO 111 HD2 -0.05 0.14 0.15 -0.04 3.68 3.89 2dcrA3 PRO 111 HD3 -0.05 0.08 0.13 -0.04 3.65 3.77 2dcrA3 SER 112 H -0.07 0.10 -0.76 -0.55 8.46 7.19 2dcrA3 SER 112 HA -0.01 0.17 0.81 -0.75 4.49 4.70 2dcrA3 SER 112 HB2 -0.03 -0.05 -0.18 -0.04 3.95 3.65 2dcrA3 SER 112 HB3 -0.04 0.02 0.07 -0.04 3.93 3.93 2dcrA3 SER 113 H -0.01 0.29 -0.04 -0.55 8.46 8.15 2dcrA3 SER 113 HA -0.19 0.11 0.54 -0.75 4.49 4.19 2dcrA3 SER 113 HB2 -0.09 0.13 0.04 -0.04 3.95 3.98 2dcrA3 SER 113 HB3 -0.09 -0.09 0.11 -0.04 3.93 3.82 2dcrA3 GLY 114 H -0.10 0.38 0.09 -0.55 8.43 8.26 2dcrA3 GLY 114 HA2 -0.03 0.07 0.29 -0.51 4.01 3.83 2dcrA3 GLY 114 HA3 -0.03 0.05 0.08 -0.51 4.01 3.60