============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 9 0.840 17.053 -0.582 11.060 -99.200 -91.000 TYR 24 0.840 24.574 -11.773 8.127 -99.200 -91.000 PHE 31 1.000 23.549 -10.080 19.909 -99.200 -91.000 PHE 90 1.000 26.624 -4.124 -18.421 -99.200 -91.000 HIS 93 0.900 25.450 3.080 -7.474 -99.200 -91.000 PHE 98 1.000 16.786 -3.635 -4.348 -99.200 -91.000 PHE 112 1.000 12.787 2.969 -13.996 -99.200 -91.000 HIS 116 0.900 12.656 3.567 -1.171 -99.200 -91.000 HIS 130 0.900 2.399 2.664 -11.757 -99.200 -91.000 TYR 134 0.840 8.182 -4.504 -22.642 -99.200 -91.000 PHE 146 1.000 1.521 -10.894 -34.098 -99.200 -91.000 PHE 172 1.000 9.388 -8.707 -41.979 -99.200 -91.000 PHE 174 1.000 4.749 -6.908 -31.595 -99.200 -91.000 HIS 192 0.900 -2.240 -18.569 -29.093 -99.200 -91.000 PHE 193 1.000 -1.933 -14.505 -31.550 -99.200 -91.000 TYR 195 0.840 3.551 -13.010 -36.795 -99.200 -91.000 TRP 218 1.040 25.254 2.580 -14.691 -99.200 -91.000 TRP6 218 1.020 25.365 4.110 -12.902 -99.200 -91.000 PHE 230 1.000 10.157 8.541 -5.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dh3D1 ASP 4 HA 0.01 -0.04 0.16 -0.75 4.63 4.01 3dh3D1 ASP 4 HB2 0.02 -0.36 0.24 -0.04 2.71 2.57 3dh3D1 ASP 4 HB3 0.01 -0.00 0.11 -0.04 2.70 2.77 3dh3D1 SER 5 H 0.02 0.09 0.12 -0.55 8.46 8.14 3dh3D1 SER 5 HA 0.01 0.16 0.82 -0.75 4.49 4.72 3dh3D1 SER 5 HB2 0.03 -0.01 -0.00 -0.04 3.95 3.93 3dh3D1 SER 5 HB3 0.02 -0.00 0.11 -0.04 3.93 4.01 3dh3D1 SER 6 H 0.01 0.12 0.18 -0.55 8.46 8.23 3dh3D1 SER 6 HA -0.01 0.36 0.83 -0.75 4.49 4.92 3dh3D1 SER 6 HB2 -0.02 -0.01 -0.10 -0.04 3.95 3.77 3dh3D1 SER 6 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 3dh3D1 VAL 7 H -0.01 0.39 0.19 -0.55 8.24 8.26 3dh3D1 VAL 7 HA 0.04 0.11 0.80 -0.75 4.13 4.33 3dh3D1 VAL 7 HB 0.12 0.06 0.04 -0.04 2.12 2.30 3dh3D1 VAL 7 HG13 0.12 0.04 -0.07 -0.04 0.97 1.03 3dh3D1 VAL 7 HG23 0.09 0.05 -0.26 -0.04 0.95 0.79 3dh3D1 ARG 8 H 0.04 0.13 0.14 -0.55 8.46 8.22 3dh3D1 ARG 8 HA 0.01 0.20 0.49 -0.75 4.34 4.29 3dh3D1 ARG 8 HB2 0.02 0.09 0.14 -0.04 1.90 2.12 3dh3D1 ARG 8 HB3 0.03 -0.19 0.04 -0.04 1.80 1.64 3dh3D1 ARG 8 HG2 0.02 -0.23 0.03 -0.04 1.67 1.45 3dh3D1 ARG 8 HG3 0.01 0.28 0.06 -0.04 1.67 1.98 3dh3D1 ARG 8 HD2 0.01 0.03 0.03 -0.04 3.22 3.25 3dh3D1 ARG 8 HD3 0.01 -0.10 0.02 -0.04 3.22 3.11 3dh3D1 LEU 9 H 0.02 0.45 0.15 -0.55 8.37 8.44 3dh3D1 LEU 9 HA 0.06 0.14 0.18 -0.75 4.35 3.97 3dh3D1 LEU 9 HB2 0.00 0.35 0.03 -0.04 1.64 1.97 3dh3D1 LEU 9 HB3 0.02 -0.19 0.03 -0.04 1.64 1.47 3dh3D1 LEU 9 HG 0.06 -0.06 -0.31 -0.04 1.64 1.28 3dh3D1 LEU 9 HD13 0.03 0.01 -0.15 -0.04 0.93 0.79 3dh3D1 LEU 9 HD23 -0.01 -0.00 -0.19 -0.04 0.89 0.65 3dh3D1 ASN 10 H 0.04 0.10 -0.09 -0.55 8.53 8.03 3dh3D1 ASN 10 HA 0.06 0.07 0.28 -0.75 4.76 4.42 3dh3D1 ASN 10 HB2 0.02 0.12 0.05 -0.04 2.88 3.03 3dh3D1 ASN 10 HB3 0.02 0.00 0.05 -0.04 2.79 2.83 3dh3D1 ASN 10 HD21 0.00 0.06 -0.01 -0.04 7.03 7.05 3dh3D1 ASN 10 HD22 0.00 0.04 -0.02 -0.04 7.74 7.72 3dh3D1 LYS 11 H 0.05 0.06 -0.29 -0.55 8.42 7.68 3dh3D1 LYS 11 HA 0.03 -0.01 0.33 -0.75 4.32 3.92 3dh3D1 LYS 11 HB2 0.03 -0.04 0.06 -0.04 1.87 1.89 3dh3D1 LYS 11 HB3 0.06 0.07 0.04 -0.04 1.79 1.93 3dh3D1 LYS 11 HG2 0.06 0.09 -0.27 -0.04 1.46 1.30 3dh3D1 LYS 11 HG3 0.04 -0.04 -0.03 -0.04 1.46 1.38 3dh3D1 LYS 11 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 3dh3D1 LYS 11 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.68 3dh3D1 LYS 11 HE2 0.05 0.05 -0.06 -0.04 2.99 2.99 3dh3D1 LYS 11 HE3 0.05 -0.05 -0.07 -0.04 2.99 2.88 3dh3D1 TYR 12 H 0.17 0.58 -0.28 -0.55 8.29 8.21 3dh3D1 TYR 12 HA 0.01 -0.00 0.28 -0.75 4.56 4.09 3dh3D1 TYR 12 HB2 0.01 -0.02 -0.05 -0.04 3.06 2.96 3dh3D1 TYR 12 HB3 0.01 0.07 0.05 -0.04 2.98 3.07 3dh3D1 TYR 12 HD2 0.01 -0.05 -0.18 -0.04 7.15 6.88 3dh3D1 TYR 12 HE2 0.01 0.02 -0.13 -0.04 6.85 6.71 3dh3D1 ILE 13 H 0.17 0.66 -0.12 -0.55 8.25 8.41 3dh3D1 ILE 13 HA -0.04 0.11 0.41 -0.75 4.18 3.90 3dh3D1 ILE 13 HB 0.14 -0.01 -0.04 -0.04 1.89 1.94 3dh3D1 ILE 13 HG12 0.05 0.02 -0.09 -0.04 1.49 1.43 3dh3D1 ILE 13 HG13 0.09 -0.04 -0.11 -0.04 1.21 1.11 3dh3D1 ILE 13 HG23 0.12 0.17 -0.01 -0.04 0.93 1.16 3dh3D1 ILE 13 HD13 0.11 -0.00 -0.42 -0.04 0.88 0.52 3dh3D1 SER 14 H 0.03 0.73 -0.10 -0.55 8.46 8.57 3dh3D1 SER 14 HA 0.03 0.11 0.34 -0.75 4.49 4.21 3dh3D1 SER 14 HB2 0.02 -0.14 -0.28 -0.04 3.95 3.51 3dh3D1 SER 14 HB3 0.02 0.07 0.17 -0.04 3.93 4.15 3dh3D1 GLU 15 H -0.03 0.86 -0.04 -0.55 8.60 8.84 3dh3D1 GLU 15 HA -0.01 -0.01 0.38 -0.75 4.29 3.89 3dh3D1 GLU 15 HB2 -0.14 0.15 0.10 -0.04 2.09 2.17 3dh3D1 GLU 15 HB3 -0.10 -0.07 0.11 -0.04 1.99 1.89 3dh3D1 GLU 15 HG2 0.00 -0.11 0.07 -0.04 2.34 2.26 3dh3D1 GLU 15 HG3 0.01 0.11 0.05 -0.04 2.34 2.47 3dh3D1 SER 16 H -0.12 0.30 -0.94 -0.55 8.46 7.16 3dh3D1 SER 16 HA -0.15 0.12 0.53 -0.75 4.49 4.23 3dh3D1 SER 16 HB2 -0.11 -0.05 0.15 -0.04 3.95 3.90 3dh3D1 SER 16 HB3 -0.21 0.04 0.14 -0.04 3.93 3.86 3dh3D1 GLY 17 H -0.02 0.63 -0.14 -0.55 8.43 8.36 3dh3D1 GLY 17 HA2 0.01 -0.00 0.32 -0.51 4.01 3.83 3dh3D1 GLY 17 HA3 -0.01 0.14 0.72 -0.51 4.01 4.35 3dh3D1 ILE 18 H -0.00 0.13 -0.27 -0.55 8.25 7.56 3dh3D1 ILE 18 HA 0.02 0.10 0.44 -0.75 4.18 3.98 3dh3D1 ILE 18 HB 0.02 0.06 0.07 -0.04 1.89 1.99 3dh3D1 ILE 18 HG12 -0.01 0.05 -0.03 -0.04 1.49 1.46 3dh3D1 ILE 18 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.13 3dh3D1 ILE 18 HG23 0.06 -0.03 -0.22 -0.04 0.93 0.70 3dh3D1 ILE 18 HD13 0.00 0.01 0.01 -0.04 0.88 0.85 3dh3D1 CYS 19 H 0.05 0.28 -0.01 -0.55 8.50 8.26 3dh3D1 CYS 19 HA 0.06 0.15 0.53 -0.75 4.58 4.57 3dh3D1 CYS 19 HB2 0.07 -0.19 0.10 -0.04 2.97 2.91 3dh3D1 CYS 19 HB3 0.14 0.21 -0.40 -0.04 2.97 2.88 3dh3D1 SER 20 H 0.03 0.10 0.11 -0.55 8.46 8.15 3dh3D1 SER 20 HA 0.01 0.23 0.49 -0.75 4.49 4.46 3dh3D1 SER 20 HB2 -0.05 0.02 0.13 -0.04 3.95 4.01 3dh3D1 SER 20 HB3 -0.00 0.15 0.09 -0.04 3.93 4.13 3dh3D1 ARG 21 H -0.05 0.21 0.14 -0.55 8.46 8.21 3dh3D1 ARG 21 HA 0.00 0.17 0.30 -0.75 4.34 4.05 3dh3D1 ARG 21 HB2 -0.03 0.09 0.08 -0.04 1.90 1.99 3dh3D1 ARG 21 HB3 -0.04 0.01 0.10 -0.04 1.80 1.83 3dh3D1 ARG 21 HG2 -0.01 -0.02 -0.22 -0.04 1.67 1.37 3dh3D1 ARG 21 HG3 0.00 -0.09 -0.15 -0.04 1.67 1.40 3dh3D1 ARG 21 HD2 -0.03 0.04 -0.04 -0.04 3.22 3.16 3dh3D1 ARG 21 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.12 3dh3D1 ARG 22 H -0.04 0.12 -0.10 -0.55 8.46 7.89 3dh3D1 ARG 22 HA -0.03 0.08 0.32 -0.75 4.34 3.96 3dh3D1 ARG 22 HB2 -0.04 -0.01 0.03 -0.04 1.90 1.83 3dh3D1 ARG 22 HB3 -0.04 0.08 0.00 -0.04 1.80 1.81 3dh3D1 ARG 22 HG2 -0.03 0.04 -0.01 -0.04 1.67 1.63 3dh3D1 ARG 22 HG3 -0.04 -0.09 0.01 -0.04 1.67 1.51 3dh3D1 ARG 22 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.14 3dh3D1 ARG 22 HD3 -0.03 0.05 -0.01 -0.04 3.22 3.19 3dh3D1 GLU 23 H -0.04 -0.00 -0.48 -0.55 8.60 7.53 3dh3D1 GLU 23 HA -0.15 0.11 0.44 -0.75 4.29 3.94 3dh3D1 GLU 23 HB2 -0.02 -0.08 0.08 -0.04 2.09 2.03 3dh3D1 GLU 23 HB3 -0.08 0.10 -0.11 -0.04 1.99 1.87 3dh3D1 GLU 23 HG2 -0.12 0.09 0.01 -0.04 2.34 2.28 3dh3D1 GLU 23 HG3 -0.07 -0.05 -0.01 -0.04 2.34 2.17 3dh3D1 ALA 24 H 0.01 0.54 -0.21 -0.55 8.40 8.20 3dh3D1 ALA 24 HA 0.22 0.06 0.32 -0.75 4.34 4.18 3dh3D1 ALA 24 HB3 0.07 0.06 0.09 -0.04 1.41 1.59 3dh3D1 ASP 25 H -0.00 0.42 -0.16 -0.55 8.40 8.11 3dh3D1 ASP 25 HA 0.01 -0.08 0.23 -0.75 4.63 4.04 3dh3D1 ASP 25 HB2 -0.02 0.14 0.06 -0.04 2.71 2.85 3dh3D1 ASP 25 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.65 3dh3D1 ARG 26 H -0.09 0.32 -0.65 -0.55 8.46 7.48 3dh3D1 ARG 26 HA -0.06 0.02 0.41 -0.75 4.34 3.95 3dh3D1 ARG 26 HB2 -0.15 0.05 0.16 -0.04 1.90 1.93 3dh3D1 ARG 26 HB3 -0.34 0.08 0.09 -0.04 1.80 1.59 3dh3D1 ARG 26 HG2 -0.15 -0.01 -0.02 -0.04 1.67 1.46 3dh3D1 ARG 26 HG3 -0.09 -0.01 0.03 -0.04 1.67 1.56 3dh3D1 ARG 26 HD2 -0.06 -0.00 -0.01 -0.04 3.22 3.11 3dh3D1 ARG 26 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.12 3dh3D1 TYR 27 H -0.14 0.50 -0.05 -0.55 8.29 8.05 3dh3D1 TYR 27 HA 0.00 0.07 0.37 -0.75 4.56 4.24 3dh3D1 TYR 27 HB2 0.01 0.12 0.16 -0.04 3.06 3.30 3dh3D1 TYR 27 HB3 0.01 -0.08 -0.14 -0.04 2.98 2.73 3dh3D1 TYR 27 HD2 0.02 -0.04 -0.08 -0.04 7.15 7.01 3dh3D1 TYR 27 HE2 0.02 -0.00 -0.12 -0.04 6.85 6.71 3dh3D1 ILE 28 H 0.12 0.49 -0.08 -0.55 8.25 8.23 3dh3D1 ILE 28 HA -0.00 -0.05 0.27 -0.75 4.18 3.64 3dh3D1 ILE 28 HB 0.01 0.10 0.03 -0.04 1.89 1.99 3dh3D1 ILE 28 HG12 0.02 -0.01 -0.17 -0.04 1.49 1.29 3dh3D1 ILE 28 HG13 0.07 0.16 -0.12 -0.04 1.21 1.27 3dh3D1 ILE 28 HG23 -0.03 0.00 -0.37 -0.04 0.93 0.49 3dh3D1 ILE 28 HD13 0.02 -0.05 -0.21 -0.04 0.88 0.60 3dh3D1 GLU 29 H 0.01 0.53 -0.33 -0.55 8.60 8.26 3dh3D1 GLU 29 HA -0.01 -0.03 0.45 -0.75 4.29 3.95 3dh3D1 GLU 29 HB2 -0.01 0.18 0.22 -0.04 2.09 2.43 3dh3D1 GLU 29 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.93 3dh3D1 GLU 29 HG2 -0.01 0.00 0.10 -0.04 2.34 2.39 3dh3D1 GLU 29 HG3 -0.01 -0.11 0.09 -0.04 2.34 2.27 3dh3D1 GLN 30 H 0.04 0.44 -0.18 -0.55 8.47 8.23 3dh3D1 GLN 30 HA 0.02 0.09 0.67 -0.75 4.36 4.38 3dh3D1 GLN 30 HB2 0.10 -0.01 0.14 -0.04 2.15 2.34 3dh3D1 GLN 30 HB3 0.06 -0.05 0.19 -0.04 2.02 2.18 3dh3D1 GLN 30 HG2 0.02 -0.04 0.02 -0.04 2.40 2.36 3dh3D1 GLN 30 HG3 0.01 0.09 0.04 -0.04 2.39 2.49 3dh3D1 GLN 30 HE21 -0.03 -0.06 -0.04 -0.04 6.97 6.81 3dh3D1 GLN 30 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 3dh3D1 GLY 31 H -0.01 0.34 -0.74 -0.55 8.43 7.47 3dh3D1 GLY 31 HA2 -0.11 0.10 0.35 -0.51 4.01 3.85 3dh3D1 GLY 31 HA3 -0.02 0.00 0.32 -0.51 4.01 3.80 3dh3D1 ASN 32 H 0.03 0.37 -0.25 -0.55 8.53 8.14 3dh3D1 ASN 32 HA 0.15 0.22 0.78 -0.75 4.76 5.16 3dh3D1 ASN 32 HB2 0.10 -0.07 -0.10 -0.04 2.88 2.77 3dh3D1 ASN 32 HB3 0.01 -0.17 0.13 -0.04 2.79 2.71 3dh3D1 ASN 32 HD21 0.08 0.02 -0.03 -0.04 7.03 7.06 3dh3D1 ASN 32 HD22 0.10 -0.00 -0.04 -0.04 7.74 7.75 3dh3D1 VAL 33 H -0.17 0.18 -0.19 -0.55 8.24 7.51 3dh3D1 VAL 33 HA 0.06 0.34 0.99 -0.75 4.13 4.77 3dh3D1 VAL 33 HB -0.08 -0.03 -0.05 -0.04 2.12 1.91 3dh3D1 VAL 33 HG13 0.02 -0.00 -0.22 -0.04 0.97 0.72 3dh3D1 VAL 33 HG23 0.05 -0.01 -0.36 -0.04 0.95 0.59 3dh3D1 PHE 34 H 0.17 0.51 0.25 -0.55 8.34 8.72 3dh3D1 PHE 34 HA 0.00 0.27 1.00 -0.75 4.62 5.13 3dh3D1 PHE 34 HB2 -0.00 -0.00 0.04 -0.04 3.15 3.14 3dh3D1 PHE 34 HB3 -0.00 -0.12 -0.25 -0.04 3.06 2.65 3dh3D1 PHE 34 HD2 -0.00 0.05 -0.73 -0.04 7.28 6.56 3dh3D1 PHE 34 HE2 0.00 0.01 -0.15 -0.04 7.38 7.19 3dh3D1 PHE 34 HZ 0.00 0.04 -0.04 -0.04 7.32 7.29 3dh3D1 LEU 35 H 0.03 0.71 0.15 -0.55 8.37 8.71 3dh3D1 LEU 35 HA 0.02 0.18 0.85 -0.75 4.35 4.65 3dh3D1 LEU 35 HB2 -0.02 -0.06 0.02 -0.04 1.64 1.54 3dh3D1 LEU 35 HB3 -0.01 0.02 0.08 -0.04 1.64 1.69 3dh3D1 LEU 35 HG -0.04 -0.04 -0.11 -0.04 1.64 1.40 3dh3D1 LEU 35 HD13 -0.04 0.03 -0.02 -0.04 0.93 0.86 3dh3D1 LEU 35 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 3dh3D1 ASN 36 H 0.04 0.83 0.29 -0.55 8.53 9.14 3dh3D1 ASN 36 HA 0.03 0.07 0.38 -0.75 4.76 4.48 3dh3D1 ASN 36 HB2 0.02 0.11 0.13 -0.04 2.88 3.11 3dh3D1 ASN 36 HB3 0.01 0.03 0.18 -0.04 2.79 2.97 3dh3D1 ASN 36 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.90 3dh3D1 ASN 36 HD22 -0.00 0.07 -0.10 -0.04 7.74 7.67 3dh3D1 GLY 37 H 0.10 0.12 -0.33 -0.55 8.43 7.78 3dh3D1 GLY 37 HA2 0.04 -0.01 0.20 -0.51 4.01 3.73 3dh3D1 GLY 37 HA3 0.04 0.08 0.26 -0.51 4.01 3.88 3dh3D1 LYS 38 H 0.11 0.53 -0.91 -0.55 8.42 7.59 3dh3D1 LYS 38 HA 0.14 0.07 0.70 -0.75 4.32 4.48 3dh3D1 LYS 38 HB2 0.04 0.20 0.12 -0.04 1.87 2.18 3dh3D1 LYS 38 HB3 0.02 -0.06 -0.13 -0.04 1.79 1.59 3dh3D1 LYS 38 HG2 0.02 -0.04 0.01 -0.04 1.46 1.41 3dh3D1 LYS 38 HG3 0.04 -0.02 0.07 -0.04 1.46 1.51 3dh3D1 LYS 38 HD2 0.05 0.03 -0.10 -0.04 1.69 1.64 3dh3D1 LYS 38 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 3dh3D1 LYS 38 HE2 0.04 0.01 0.02 -0.04 2.99 3.01 3dh3D1 LYS 38 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 3dh3D1 ARG 39 H 0.10 0.13 0.14 -0.55 8.46 8.28 3dh3D1 ARG 39 HA -1.10 0.14 0.65 -0.75 4.34 3.28 3dh3D1 ARG 39 HB2 -0.05 -0.00 0.15 -0.04 1.90 1.96 3dh3D1 ARG 39 HB3 -0.08 -0.06 0.20 -0.04 1.80 1.82 3dh3D1 ARG 39 HG2 -0.29 0.24 -0.15 -0.04 1.67 1.44 3dh3D1 ARG 39 HG3 -0.45 0.03 0.07 -0.04 1.67 1.27 3dh3D1 ARG 39 HD2 -0.06 -0.07 0.04 -0.04 3.22 3.09 3dh3D1 ARG 39 HD3 -0.08 0.02 0.05 -0.04 3.22 3.17 3dh3D1 ALA 40 H -0.44 0.63 0.31 -0.55 8.40 8.35 3dh3D1 ALA 40 HA -0.09 0.03 0.21 -0.75 4.34 3.73 3dh3D1 ALA 40 HB3 -0.09 -0.06 -0.11 -0.04 1.41 1.11 3dh3D1 THR 41 H -0.05 0.14 0.14 -0.55 8.28 7.96 3dh3D1 THR 41 HA -0.05 0.16 0.36 -0.75 4.39 4.10 3dh3D1 THR 41 HB -0.03 0.02 0.01 -0.04 4.32 4.28 3dh3D1 THR 41 HG23 -0.04 0.07 -0.01 -0.04 1.22 1.20 3dh3D1 ILE 42 H -0.02 0.21 0.03 -0.55 8.25 7.92 3dh3D1 ILE 42 HA -0.01 -0.11 0.36 -0.75 4.18 3.67 3dh3D1 ILE 42 HB -0.01 0.05 0.14 -0.04 1.89 2.03 3dh3D1 ILE 42 HG12 -0.01 0.04 0.05 -0.04 1.49 1.52 3dh3D1 ILE 42 HG13 -0.01 -0.10 0.09 -0.04 1.21 1.15 3dh3D1 ILE 42 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.73 3dh3D1 ILE 42 HD13 -0.01 0.04 0.04 -0.04 0.88 0.91 3dh3D1 GLY 43 H -0.00 -0.01 0.17 -0.55 8.43 8.04 3dh3D1 GLY 43 HA2 -0.00 -0.07 0.36 -0.51 4.01 3.79 3dh3D1 GLY 43 HA3 -0.01 0.28 0.83 -0.51 4.01 4.60 3dh3D1 ASP 44 H -0.01 0.54 -0.03 -0.55 8.40 8.35 3dh3D1 ASP 44 HA -0.01 0.04 0.27 -0.75 4.63 4.18 3dh3D1 ASP 44 HB2 -0.02 0.12 0.08 -0.04 2.71 2.84 3dh3D1 ASP 44 HB3 -0.02 0.03 0.11 -0.04 2.70 2.78 3dh3D1 GLN 45 H -0.02 0.11 0.19 -0.55 8.47 8.20 3dh3D1 GLN 45 HA -0.02 0.07 0.64 -0.75 4.36 4.30 3dh3D1 GLN 45 HB2 -0.02 -0.00 -0.01 -0.04 2.15 2.07 3dh3D1 GLN 45 HB3 -0.02 -0.02 -0.13 -0.04 2.02 1.81 3dh3D1 GLN 45 HG2 -0.01 0.03 -0.01 -0.04 2.40 2.38 3dh3D1 GLN 45 HG3 -0.01 0.03 -0.04 -0.04 2.39 2.33 3dh3D1 GLN 45 HE21 0.01 -0.01 -0.34 -0.04 6.97 6.59 3dh3D1 GLN 45 HE22 -0.00 -0.01 -0.38 -0.04 7.69 7.25 3dh3D1 VAL 46 H -0.06 0.65 0.18 -0.55 8.24 8.46 3dh3D1 VAL 46 HA -0.11 0.12 0.95 -0.75 4.13 4.33 3dh3D1 VAL 46 HB -0.24 -0.03 -0.10 -0.04 2.12 1.72 3dh3D1 VAL 46 HG13 -0.23 -0.05 -0.09 -0.04 0.97 0.57 3dh3D1 VAL 46 HG23 -0.62 0.02 -0.20 -0.04 0.95 0.10 3dh3D1 LYS 47 H -0.07 0.13 0.03 -0.55 8.42 7.95 3dh3D1 LYS 47 HA -0.04 0.13 0.43 -0.75 4.32 4.08 3dh3D1 LYS 47 HB2 -0.04 -0.04 0.08 -0.04 1.87 1.83 3dh3D1 LYS 47 HB3 -0.03 0.05 0.02 -0.04 1.79 1.80 3dh3D1 LYS 47 HG2 -0.02 0.07 -0.01 -0.04 1.46 1.46 3dh3D1 LYS 47 HG3 -0.03 -0.09 -0.12 -0.04 1.46 1.18 3dh3D1 LYS 47 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.60 3dh3D1 LYS 47 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 3dh3D1 LYS 47 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 3dh3D1 LYS 47 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3dh3D1 PRO 48 HA -0.02 0.10 0.19 -0.51 4.44 4.20 3dh3D1 PRO 48 HB2 -0.01 -0.05 0.01 -0.04 2.28 2.20 3dh3D1 PRO 48 HB3 0.00 0.07 0.03 -0.04 2.02 2.09 3dh3D1 PRO 48 HG2 -0.00 0.22 -0.12 -0.04 2.03 2.09 3dh3D1 PRO 48 HG3 0.00 0.12 -0.25 -0.04 2.03 1.86 3dh3D1 PRO 48 HD2 -0.01 0.03 0.08 -0.04 3.68 3.73 3dh3D1 PRO 48 HD3 -0.02 0.05 -0.04 -0.04 3.65 3.60 3dh3D1 GLY 49 H -0.02 0.00 -0.25 -0.55 8.43 7.62 3dh3D1 GLY 49 HA2 -0.01 0.05 0.42 -0.51 4.01 3.96 3dh3D1 GLY 49 HA3 -0.01 -0.08 0.28 -0.51 4.01 3.68 3dh3D1 ASP 50 H -0.05 0.19 -0.23 -0.55 8.40 7.77 3dh3D1 ASP 50 HA -0.03 -0.08 0.12 -0.75 4.63 3.89 3dh3D1 ASP 50 HB2 -0.12 0.14 -0.05 -0.04 2.71 2.63 3dh3D1 ASP 50 HB3 -0.07 -0.11 0.01 -0.04 2.70 2.49 3dh3D1 VAL 51 H -0.02 0.03 0.17 -0.55 8.24 7.87 3dh3D1 VAL 51 HA 0.01 0.29 0.99 -0.75 4.13 4.66 3dh3D1 VAL 51 HB 0.01 0.15 0.03 -0.04 2.12 2.27 3dh3D1 VAL 51 HG13 0.01 -0.06 0.11 -0.04 0.97 0.99 3dh3D1 VAL 51 HG23 0.03 -0.00 -0.19 -0.04 0.95 0.74 3dh3D1 VAL 52 H 0.06 0.34 0.21 -0.55 8.24 8.30 3dh3D1 VAL 52 HA 0.05 0.38 0.95 -0.75 4.13 4.77 3dh3D1 VAL 52 HB 0.21 0.12 0.09 -0.04 2.12 2.50 3dh3D1 VAL 52 HG13 0.13 -0.03 -0.24 -0.04 0.97 0.79 3dh3D1 VAL 52 HG23 -0.13 -0.01 -0.20 -0.04 0.95 0.57 3dh3D1 LYS 53 H 0.12 0.51 0.33 -0.55 8.42 8.83 3dh3D1 LYS 53 HA 0.06 0.32 0.88 -0.75 4.32 4.83 3dh3D1 LYS 53 HB2 0.10 -0.09 -0.00 -0.04 1.87 1.84 3dh3D1 LYS 53 HB3 0.03 0.04 -0.43 -0.04 1.79 1.39 3dh3D1 LYS 53 HG2 0.04 0.08 -0.33 -0.04 1.46 1.20 3dh3D1 LYS 53 HG3 0.04 -0.06 -0.30 -0.04 1.46 1.10 3dh3D1 LYS 53 HD2 -0.00 0.16 -0.11 -0.04 1.69 1.69 3dh3D1 LYS 53 HD3 -0.01 -0.05 -0.10 -0.04 1.68 1.49 3dh3D1 LYS 53 HE2 -0.07 -0.08 -0.10 -0.04 2.99 2.70 3dh3D1 LYS 53 HE3 -0.05 -0.07 -0.15 -0.04 2.99 2.68 3dh3D1 VAL 54 H 0.02 0.62 0.06 -0.55 8.24 8.39 3dh3D1 VAL 54 HA 0.03 0.25 0.94 -0.75 4.13 4.59 3dh3D1 VAL 54 HB -0.10 0.08 0.05 -0.04 2.12 2.11 3dh3D1 VAL 54 HG13 -0.35 -0.02 -0.16 -0.04 0.97 0.41 3dh3D1 VAL 54 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.74 3dh3D1 ASN 55 H 0.02 0.62 0.22 -0.55 8.53 8.85 3dh3D1 ASN 55 HA 0.02 0.05 0.35 -0.75 4.76 4.43 3dh3D1 ASN 55 HB2 -0.10 0.06 -0.03 -0.04 2.88 2.76 3dh3D1 ASN 55 HB3 -0.03 0.01 0.21 -0.04 2.79 2.93 3dh3D1 ASN 55 HD21 -0.07 -0.01 -0.01 -0.04 7.03 6.91 3dh3D1 ASN 55 HD22 -0.17 0.01 -0.04 -0.04 7.74 7.50 3dh3D1 GLY 56 H 0.01 0.12 -0.35 -0.55 8.43 7.66 3dh3D1 GLY 56 HA2 -0.05 -0.02 0.23 -0.51 4.01 3.66 3dh3D1 GLY 56 HA3 -0.03 0.09 0.29 -0.51 4.01 3.85 3dh3D1 GLN 57 H -0.02 0.56 -0.45 -0.55 8.47 8.01 3dh3D1 GLN 57 HA -0.01 -0.02 0.56 -0.75 4.36 4.14 3dh3D1 GLN 57 HB2 -0.01 -0.04 0.13 -0.04 2.15 2.18 3dh3D1 GLN 57 HB3 -0.02 0.08 0.16 -0.04 2.02 2.19 3dh3D1 GLN 57 HG2 -0.00 0.25 -0.30 -0.04 2.40 2.31 3dh3D1 GLN 57 HG3 -0.00 -0.06 0.06 -0.04 2.39 2.34 3dh3D1 GLN 57 HE21 -0.00 -0.03 0.02 -0.04 6.97 6.91 3dh3D1 GLN 57 HE22 -0.00 0.01 0.03 -0.04 7.69 7.69 3dh3D1 LEU 58 H 0.00 0.10 0.25 -0.55 8.37 8.17 3dh3D1 LEU 58 HA 0.03 0.12 0.62 -0.75 4.35 4.38 3dh3D1 LEU 58 HB2 0.01 -0.01 0.13 -0.04 1.64 1.73 3dh3D1 LEU 58 HB3 0.01 -0.04 0.13 -0.04 1.64 1.70 3dh3D1 LEU 58 HG 0.04 0.03 0.05 -0.04 1.64 1.73 3dh3D1 LEU 58 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 3dh3D1 LEU 58 HD23 0.03 -0.00 -0.35 -0.04 0.89 0.53 3dh3D1 ILE 59 H 0.07 0.58 0.39 -0.55 8.25 8.74 3dh3D1 ILE 59 HA 0.02 0.16 0.99 -0.75 4.18 4.60 3dh3D1 ILE 59 HB -0.01 0.02 0.07 -0.04 1.89 1.93 3dh3D1 ILE 59 HG12 0.18 0.01 -0.01 -0.04 1.49 1.63 3dh3D1 ILE 59 HG13 0.19 0.06 -0.32 -0.04 1.21 1.11 3dh3D1 ILE 59 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 3dh3D1 ILE 59 HD13 0.12 -0.02 -0.11 -0.04 0.88 0.83 3dh3D1 GLU 60 H -0.01 0.15 0.16 -0.55 8.60 8.35 3dh3D1 GLU 60 HA 0.10 0.20 0.82 -0.75 4.29 4.66 3dh3D1 GLU 60 HB2 0.00 -0.06 0.08 -0.04 2.09 2.08 3dh3D1 GLU 60 HB3 0.00 0.17 -0.01 -0.04 1.99 2.11 3dh3D1 GLU 60 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 3dh3D1 GLU 60 HG3 0.05 0.01 -0.07 -0.04 2.34 2.29 3dh3D1 PRO 61 HA -0.20 0.06 0.49 -0.51 4.44 4.29 3dh3D1 PRO 61 HB2 0.06 0.06 0.01 -0.04 2.28 2.38 3dh3D1 PRO 61 HB3 0.27 0.02 0.09 -0.04 2.02 2.36 3dh3D1 PRO 61 HG2 0.05 -0.00 0.02 -0.04 2.03 2.05 3dh3D1 PRO 61 HG3 0.10 0.09 0.07 -0.04 2.03 2.25 3dh3D1 PRO 61 HD2 0.06 0.05 0.21 -0.04 3.68 3.95 3dh3D1 PRO 61 HD3 0.16 0.19 0.22 -0.04 3.65 4.18 3dh3D1 ARG 62 H -0.09 0.05 0.12 -0.55 8.46 7.99 3dh3D1 ARG 62 HA -0.07 0.12 0.50 -0.75 4.34 4.14 3dh3D1 ARG 62 HB2 -0.11 0.20 0.11 -0.04 1.90 2.06 3dh3D1 ARG 62 HB3 -0.10 -0.12 0.02 -0.04 1.80 1.56 3dh3D1 ARG 62 HG2 -0.08 0.04 -0.05 -0.04 1.67 1.54 3dh3D1 ARG 62 HG3 -0.06 0.01 0.09 -0.04 1.67 1.66 3dh3D1 ARG 62 HD2 -0.08 -0.07 -0.11 -0.04 3.22 2.93 3dh3D1 ARG 62 HD3 -0.07 0.26 0.07 -0.04 3.22 3.43 3dh3D1 GLU 63 H -0.04 0.17 0.18 -0.55 8.60 8.37 3dh3D1 GLU 63 HA -0.02 0.19 0.76 -0.75 4.29 4.46 3dh3D1 GLU 63 HB2 -0.02 -0.05 0.07 -0.04 2.09 2.04 3dh3D1 GLU 63 HB3 -0.01 -0.05 0.10 -0.04 1.99 1.98 3dh3D1 GLU 63 HG2 -0.02 0.08 0.06 -0.04 2.34 2.42 3dh3D1 GLU 63 HG3 -0.01 0.02 0.02 -0.04 2.34 2.32 3dh3D1 ALA 64 H -0.03 0.23 0.16 -0.55 8.40 8.22 3dh3D1 ALA 64 HA -0.04 0.09 0.41 -0.75 4.34 4.05 3dh3D1 ALA 64 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 3dh3D1 GLU 65 H -0.02 0.04 -0.32 -0.55 8.60 7.76 3dh3D1 GLU 65 HA -0.01 0.14 0.42 -0.75 4.29 4.09 3dh3D1 GLU 65 HB2 -0.01 0.00 -0.02 -0.04 2.09 2.03 3dh3D1 GLU 65 HB3 -0.00 0.06 0.11 -0.04 1.99 2.11 3dh3D1 GLU 65 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 3dh3D1 GLU 65 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 3dh3D1 ASP 66 H -0.02 0.51 -0.46 -0.55 8.40 7.87 3dh3D1 ASP 66 HA -0.00 0.12 0.60 -0.75 4.63 4.60 3dh3D1 ASP 66 HB2 -0.04 0.15 0.16 -0.04 2.71 2.94 3dh3D1 ASP 66 HB3 -0.03 0.02 0.07 -0.04 2.70 2.72 3dh3D1 LEU 67 H -0.00 0.22 -0.36 -0.55 8.37 7.69 3dh3D1 LEU 67 HA 0.01 -0.08 0.28 -0.75 4.35 3.81 3dh3D1 LEU 67 HB2 0.10 0.02 0.10 -0.04 1.64 1.82 3dh3D1 LEU 67 HB3 0.04 0.05 0.06 -0.04 1.64 1.75 3dh3D1 LEU 67 HG 0.05 -0.05 -0.62 -0.04 1.64 0.98 3dh3D1 LEU 67 HD13 0.17 -0.06 0.01 -0.04 0.93 1.01 3dh3D1 LEU 67 HD23 0.17 -0.00 -0.08 -0.04 0.89 0.94 3dh3D1 VAL 68 H -0.05 0.04 0.21 -0.55 8.24 7.89 3dh3D1 VAL 68 HA -0.04 0.17 0.73 -0.75 4.13 4.24 3dh3D1 VAL 68 HB -0.26 -0.14 0.06 -0.04 2.12 1.74 3dh3D1 VAL 68 HG13 -0.48 0.00 -0.12 -0.04 0.97 0.34 3dh3D1 VAL 68 HG23 -0.09 0.09 -0.12 -0.04 0.95 0.79 3dh3D1 LEU 69 H -0.03 0.19 0.00 -0.55 8.37 7.98 3dh3D1 LEU 69 HA -0.13 0.28 0.73 -0.75 4.35 4.47 3dh3D1 LEU 69 HB2 -0.06 0.01 -0.14 -0.04 1.64 1.41 3dh3D1 LEU 69 HB3 -0.05 -0.04 0.12 -0.04 1.64 1.62 3dh3D1 LEU 69 HG -0.31 -0.02 -0.14 -0.04 1.64 1.12 3dh3D1 LEU 69 HD13 -0.26 0.05 0.04 -0.04 0.93 0.72 3dh3D1 LEU 69 HD23 -0.30 -0.01 -0.03 -0.04 0.89 0.50 3dh3D1 ILE 70 H -0.09 0.50 0.23 -0.55 8.25 8.34 3dh3D1 ILE 70 HA 0.12 0.22 0.85 -0.75 4.18 4.62 3dh3D1 ILE 70 HB 0.29 0.10 -0.17 -0.04 1.89 2.06 3dh3D1 ILE 70 HG12 -0.26 -0.04 -0.08 -0.04 1.49 1.07 3dh3D1 ILE 70 HG13 -0.10 -0.03 -0.32 -0.04 1.21 0.72 3dh3D1 ILE 70 HG23 -0.04 -0.03 -0.24 -0.04 0.93 0.59 3dh3D1 ILE 70 HD13 -0.97 0.02 -0.21 -0.04 0.88 -0.33 3dh3D1 ALA 71 H 0.24 0.75 0.34 -0.55 8.40 9.19 3dh3D1 ALA 71 HA 0.29 0.21 1.02 -0.75 4.34 5.11 3dh3D1 ALA 71 HB3 0.26 -0.01 -0.05 -0.04 1.41 1.57 3dh3D1 LEU 72 H 0.10 0.82 0.33 -0.55 8.37 9.08 3dh3D1 LEU 72 HA 0.26 0.32 1.05 -0.75 4.35 5.23 3dh3D1 LEU 72 HB2 0.17 -0.03 -0.22 -0.04 1.64 1.52 3dh3D1 LEU 72 HB3 0.07 0.01 -0.04 -0.04 1.64 1.65 3dh3D1 LEU 72 HG 0.07 -0.07 -0.69 -0.04 1.64 0.91 3dh3D1 LEU 72 HD13 0.37 0.06 -0.34 -0.04 0.93 0.97 3dh3D1 LEU 72 HD23 0.03 -0.02 -0.19 -0.04 0.89 0.67 3dh3D1 ASN 73 H 0.15 0.73 0.18 -0.55 8.53 9.04 3dh3D1 ASN 73 HA 0.03 0.08 0.58 -0.75 4.76 4.70 3dh3D1 ASN 73 HB2 0.06 0.13 -0.00 -0.04 2.88 3.03 3dh3D1 ASN 73 HB3 0.08 -0.08 0.20 -0.04 2.79 2.95 3dh3D1 ASN 73 HD21 0.02 -0.16 -0.06 -0.04 7.03 6.80 3dh3D1 ASN 73 HD22 0.03 0.81 -0.10 -0.04 7.74 8.44 3dh3D1 LYS 74 H -0.01 0.79 0.07 -0.55 8.42 8.72 3dh3D1 LYS 74 HA -0.11 0.13 0.58 -0.75 4.32 4.16 3dh3D1 LYS 74 HB2 -0.08 -0.05 -0.04 -0.04 1.87 1.66 3dh3D1 LYS 74 HB3 -0.05 -0.01 0.07 -0.04 1.79 1.76 3dh3D1 LYS 74 HG2 -0.14 0.30 -0.27 -0.04 1.46 1.31 3dh3D1 LYS 74 HG3 -0.18 -0.08 -0.10 -0.04 1.46 1.05 3dh3D1 LYS 74 HD2 -0.06 -0.17 -0.16 -0.04 1.69 1.26 3dh3D1 LYS 74 HD3 -0.05 -0.13 -0.20 -0.04 1.68 1.26 3dh3D1 LYS 74 HE2 -0.08 0.18 -0.09 -0.04 2.99 2.96 3dh3D1 LYS 74 HE3 -0.05 -0.05 -0.31 -0.04 2.99 2.55 3dh3D1 PRO 75 HA -0.02 -0.02 0.66 -0.51 4.44 4.55 3dh3D1 PRO 75 HB2 -0.00 0.15 0.05 -0.04 2.28 2.43 3dh3D1 PRO 75 HB3 0.03 -0.06 0.10 -0.04 2.02 2.04 3dh3D1 PRO 75 HG2 -0.21 0.05 0.04 -0.04 2.03 1.87 3dh3D1 PRO 75 HG3 0.06 0.05 0.09 -0.04 2.03 2.19 3dh3D1 PRO 75 HD2 -0.46 0.05 0.25 -0.04 3.68 3.48 3dh3D1 PRO 75 HD3 -0.05 0.23 0.37 -0.04 3.65 4.17 3dh3D1 VAL 76 H -0.02 -0.02 0.14 -0.55 8.24 7.79 3dh3D1 VAL 76 HA -0.03 0.43 0.46 -0.75 4.13 4.23 3dh3D1 VAL 76 HB -0.01 -0.10 0.10 -0.04 2.12 2.07 3dh3D1 VAL 76 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.80 3dh3D1 VAL 76 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 3dh3D1 GLY 77 H -0.03 0.74 0.23 -0.55 8.43 8.81 3dh3D1 GLY 77 HA2 -0.01 -0.13 0.28 -0.51 4.01 3.64 3dh3D1 GLY 77 HA3 -0.01 0.11 0.51 -0.51 4.01 4.11 3dh3D1 ILE 78 H -0.11 0.48 -0.29 -0.55 8.25 7.78 3dh3D1 ILE 78 HA -0.07 0.15 0.75 -0.75 4.18 4.25 3dh3D1 ILE 78 HB -0.30 0.12 0.07 -0.04 1.89 1.74 3dh3D1 ILE 78 HG12 -1.28 -0.02 -0.02 -0.04 1.49 0.13 3dh3D1 ILE 78 HG13 -0.20 0.05 -0.04 -0.04 1.21 0.98 3dh3D1 ILE 78 HG23 -0.21 -0.01 -0.25 -0.04 0.93 0.42 3dh3D1 ILE 78 HD13 -0.08 0.01 -0.21 -0.04 0.88 0.57 3dh3D1 VAL 79 H -0.03 0.59 0.23 -0.55 8.24 8.48 3dh3D1 VAL 79 HA -0.03 0.15 0.80 -0.75 4.13 4.30 3dh3D1 VAL 79 HB -0.00 -0.04 -0.04 -0.04 2.12 1.99 3dh3D1 VAL 79 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.73 3dh3D1 VAL 79 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 3dh3D1 SER 80 H -0.02 0.19 0.07 -0.55 8.46 8.16 3dh3D1 SER 80 HA -0.02 0.12 0.44 -0.75 4.49 4.28 3dh3D1 SER 80 HB2 -0.01 -0.05 0.21 -0.04 3.95 4.06 3dh3D1 SER 80 HB3 -0.00 0.09 0.23 -0.04 3.93 4.20 3dh3D1 THR 81 H 0.00 0.44 0.17 -0.55 8.28 8.34 3dh3D1 THR 81 HA 0.01 0.24 1.01 -0.75 4.39 4.89 3dh3D1 THR 81 HB 0.00 0.04 -0.19 -0.04 4.32 4.13 3dh3D1 THR 81 HG23 0.01 0.05 -0.11 -0.04 1.22 1.12 3dh3D1 THR 82 H 0.01 0.13 0.20 -0.55 8.28 8.07 3dh3D1 THR 82 HA 0.04 0.20 0.81 -0.75 4.39 4.68 3dh3D1 THR 82 HB 0.04 0.02 0.11 -0.04 4.32 4.45 3dh3D1 THR 82 HG23 0.08 0.04 0.04 -0.04 1.22 1.34 3dh3D1 GLU 83 H 0.01 -0.05 -0.07 -0.55 8.60 7.95 3dh3D1 GLU 83 HA 0.01 0.12 0.43 -0.75 4.29 4.09 3dh3D1 GLU 83 HB2 0.00 -0.02 0.09 -0.04 2.09 2.13 3dh3D1 GLU 83 HB3 0.00 0.00 0.09 -0.04 1.99 2.04 3dh3D1 GLU 83 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.29 3dh3D1 GLU 83 HG3 0.01 -0.17 -0.23 -0.04 2.34 1.91 3dh3D1 ASP 84 H 0.01 0.09 0.17 -0.55 8.40 8.12 3dh3D1 ASP 84 HA 0.02 0.20 0.40 -0.75 4.63 4.50 3dh3D1 ASP 84 HB2 0.01 -0.08 0.08 -0.04 2.71 2.67 3dh3D1 ASP 84 HB3 0.02 0.08 -0.03 -0.04 2.70 2.73 3dh3D1 GLY 85 H 0.01 -0.01 -0.05 -0.55 8.43 7.83 3dh3D1 GLY 85 HA2 0.01 0.07 0.28 -0.51 4.01 3.85 3dh3D1 GLY 85 HA3 0.01 -0.03 0.25 -0.51 4.01 3.73 3dh3D1 GLU 86 H 0.01 0.00 -0.56 -0.55 8.60 7.51 3dh3D1 GLU 86 HA 0.01 0.00 0.35 -0.75 4.29 3.90 3dh3D1 GLU 86 HB2 0.01 -0.05 -0.01 -0.04 2.09 1.99 3dh3D1 GLU 86 HB3 0.01 0.08 0.03 -0.04 1.99 2.07 3dh3D1 GLU 86 HG2 0.01 -0.02 -0.12 -0.04 2.34 2.16 3dh3D1 GLU 86 HG3 0.02 -0.09 -0.37 -0.04 2.34 1.86 3dh3D1 ARG 87 H 0.02 0.11 0.27 -0.55 8.46 8.31 3dh3D1 ARG 87 HA 0.03 0.16 0.36 -0.75 4.34 4.14 3dh3D1 ARG 87 HB2 0.03 0.03 0.08 -0.04 1.90 2.00 3dh3D1 ARG 87 HB3 0.02 0.04 0.16 -0.04 1.80 1.99 3dh3D1 ARG 87 HG2 0.02 -0.15 0.17 -0.04 1.67 1.68 3dh3D1 ARG 87 HG3 0.03 0.05 -0.03 -0.04 1.67 1.68 3dh3D1 ARG 87 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 3dh3D1 ARG 87 HD3 0.02 0.02 0.07 -0.04 3.22 3.29 3dh3D1 ASP 88 H 0.03 -0.01 -0.20 -0.55 8.40 7.67 3dh3D1 ASP 88 HA 0.08 0.27 0.69 -0.75 4.63 4.91 3dh3D1 ASP 88 HB2 0.02 -0.08 0.14 -0.04 2.71 2.75 3dh3D1 ASP 88 HB3 0.02 0.05 0.26 -0.04 2.70 2.99 3dh3D1 ASN 89 H 0.05 0.42 -0.50 -0.55 8.53 7.94 3dh3D1 ASN 89 HA 0.02 0.02 0.47 -0.75 4.76 4.51 3dh3D1 ASN 89 HB2 0.03 0.09 0.08 -0.04 2.88 3.04 3dh3D1 ASN 89 HB3 0.03 0.20 0.10 -0.04 2.79 3.07 3dh3D1 ASN 89 HD21 0.04 -0.09 0.02 -0.04 7.03 6.96 3dh3D1 ASN 89 HD22 0.04 0.53 0.12 -0.04 7.74 8.38 3dh3D1 ILE 90 H 0.01 0.26 0.42 -0.55 8.25 8.40 3dh3D1 ILE 90 HA 0.01 0.11 0.21 -0.75 4.18 3.75 3dh3D1 ILE 90 HB -0.03 0.10 0.02 -0.04 1.89 1.94 3dh3D1 ILE 90 HG12 -0.00 -0.04 -0.13 -0.04 1.49 1.28 3dh3D1 ILE 90 HG13 -0.07 0.04 -0.05 -0.04 1.21 1.09 3dh3D1 ILE 90 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 3dh3D1 ILE 90 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.66 3dh3D1 VAL 91 H 0.04 0.16 -0.23 -0.55 8.24 7.66 3dh3D1 VAL 91 HA 0.01 0.07 0.26 -0.75 4.13 3.71 3dh3D1 VAL 91 HB 0.04 -0.00 0.11 -0.04 2.12 2.22 3dh3D1 VAL 91 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 3dh3D1 VAL 91 HG23 0.03 0.01 0.07 -0.04 0.95 1.01 3dh3D1 ASP 92 H 0.07 0.14 -0.12 -0.55 8.40 7.93 3dh3D1 ASP 92 HA 0.05 0.06 0.38 -0.75 4.63 4.38 3dh3D1 ASP 92 HB2 0.08 0.10 0.08 -0.04 2.71 2.92 3dh3D1 ASP 92 HB3 0.06 0.04 0.01 -0.04 2.70 2.76 3dh3D1 PHE 93 H 0.22 0.24 -0.42 -0.55 8.34 7.83 3dh3D1 PHE 93 HA 0.06 0.05 0.31 -0.75 4.62 4.28 3dh3D1 PHE 93 HB2 0.03 0.04 -0.03 -0.04 3.15 3.15 3dh3D1 PHE 93 HB3 0.03 0.08 0.04 -0.04 3.06 3.17 3dh3D1 PHE 93 HD2 0.07 -0.01 -0.20 -0.04 7.28 7.09 3dh3D1 PHE 93 HE2 0.09 -0.00 -0.08 -0.04 7.38 7.35 3dh3D1 PHE 93 HZ 0.06 -0.03 0.08 -0.04 7.32 7.39 3dh3D1 VAL 94 H 0.19 0.38 -0.18 -0.55 8.24 8.08 3dh3D1 VAL 94 HA 0.28 0.07 0.37 -0.75 4.13 4.11 3dh3D1 VAL 94 HB -0.88 -0.08 -0.06 -0.04 2.12 1.07 3dh3D1 VAL 94 HG13 -0.01 0.09 -0.06 -0.04 0.97 0.95 3dh3D1 VAL 94 HG23 -0.20 0.02 -0.21 -0.04 0.95 0.52 3dh3D1 ASN 95 H 0.06 0.27 -0.42 -0.55 8.53 7.90 3dh3D1 ASN 95 HA 0.05 -0.02 0.29 -0.75 4.76 4.32 3dh3D1 ASN 95 HB2 0.04 0.29 -0.08 -0.04 2.88 3.08 3dh3D1 ASN 95 HB3 0.09 0.06 -0.24 -0.04 2.79 2.66 3dh3D1 ASN 95 HD21 0.02 -0.09 0.00 -0.04 7.03 6.93 3dh3D1 ASN 95 HD22 0.03 0.01 0.00 -0.04 7.74 7.73 3dh3D1 HIS 96 H 0.04 0.03 -0.22 -0.55 8.41 7.71 3dh3D1 HIS 96 HA 0.06 0.09 0.46 -0.75 4.63 4.49 3dh3D1 HIS 96 HB2 -0.35 -0.03 -0.07 -0.04 3.26 2.76 3dh3D1 HIS 96 HB3 -0.14 0.23 -0.06 -0.04 3.20 3.18 3dh3D1 HIS 96 HD2 -0.77 0.03 -0.10 -0.04 6.97 6.08 3dh3D1 HIS 96 HE1 0.00 0.06 -0.01 -0.04 7.75 7.75 3dh3D1 SER 97 H -0.43 0.05 0.14 -0.55 8.46 7.68 3dh3D1 SER 97 HA 0.02 0.13 0.45 -0.75 4.49 4.33 3dh3D1 SER 97 HB2 0.01 0.00 0.01 -0.04 3.95 3.92 3dh3D1 SER 97 HB3 -0.04 0.03 0.10 -0.04 3.93 3.98 3dh3D1 LYS 98 H 0.66 -0.04 -0.10 -0.55 8.42 8.39 3dh3D1 LYS 98 HA 0.07 0.18 0.71 -0.75 4.32 4.53 3dh3D1 LYS 98 HB2 0.03 -0.08 -0.07 -0.04 1.87 1.71 3dh3D1 LYS 98 HB3 -0.01 0.09 0.01 -0.04 1.79 1.83 3dh3D1 LYS 98 HG2 0.08 0.02 -0.09 -0.04 1.46 1.43 3dh3D1 LYS 98 HG3 0.16 -0.05 -0.03 -0.04 1.46 1.51 3dh3D1 LYS 98 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 3dh3D1 LYS 98 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 3dh3D1 LYS 98 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.98 3dh3D1 LYS 98 HE3 0.01 0.05 0.05 -0.04 2.99 3.06 3dh3D1 ARG 99 H 0.01 0.17 0.11 -0.55 8.46 8.20 3dh3D1 ARG 99 HA -0.00 0.07 0.47 -0.75 4.34 4.12 3dh3D1 ARG 99 HB2 0.03 0.11 0.09 -0.04 1.90 2.08 3dh3D1 ARG 99 HB3 0.01 -0.01 0.15 -0.04 1.80 1.92 3dh3D1 ARG 99 HG2 0.09 -0.07 -0.35 -0.04 1.67 1.29 3dh3D1 ARG 99 HG3 0.06 0.01 -0.10 -0.04 1.67 1.60 3dh3D1 ARG 99 HD2 0.06 0.11 -0.16 -0.04 3.22 3.19 3dh3D1 ARG 99 HD3 0.07 0.03 -0.28 -0.04 3.22 3.01 3dh3D1 VAL 100 H -0.08 0.26 0.20 -0.55 8.24 8.07 3dh3D1 VAL 100 HA -0.44 0.19 0.68 -0.75 4.13 3.81 3dh3D1 VAL 100 HB -0.39 -0.08 -0.22 -0.04 2.12 1.39 3dh3D1 VAL 100 HG13 -0.48 -0.00 -0.53 -0.04 0.97 -0.08 3dh3D1 VAL 100 HG23 -0.24 0.02 -0.17 -0.04 0.95 0.52 3dh3D1 PHE 101 H -0.98 0.92 0.35 -0.55 8.34 8.08 3dh3D1 PHE 101 HA -0.04 0.19 0.81 -0.75 4.62 4.83 3dh3D1 PHE 101 HB2 -0.02 0.08 -0.02 -0.04 3.15 3.16 3dh3D1 PHE 101 HB3 -0.02 -0.02 -0.05 -0.04 3.06 2.93 3dh3D1 PHE 101 HD2 -0.02 0.04 -0.32 -0.04 7.28 6.95 3dh3D1 PHE 101 HE2 -0.00 0.00 -0.23 -0.04 7.38 7.11 3dh3D1 PHE 101 HZ 0.02 -0.16 -0.44 -0.04 7.32 6.70 3dh3D1 PRO 102 HA 0.04 0.16 0.65 -0.51 4.44 4.79 3dh3D1 PRO 102 HB2 0.04 0.29 -0.09 -0.04 2.28 2.47 3dh3D1 PRO 102 HB3 0.02 -0.00 -0.02 -0.04 2.02 1.97 3dh3D1 PRO 102 HG2 0.06 0.05 0.02 -0.04 2.03 2.11 3dh3D1 PRO 102 HG3 0.03 -0.04 -0.16 -0.04 2.03 1.81 3dh3D1 PRO 102 HD2 0.14 0.01 0.14 -0.04 3.68 3.93 3dh3D1 PRO 102 HD3 0.07 0.14 0.04 -0.04 3.65 3.86 3dh3D1 ILE 103 H 0.10 0.43 0.12 -0.55 8.25 8.34 3dh3D1 ILE 103 HA 0.12 -0.01 0.72 -0.75 4.18 4.26 3dh3D1 ILE 103 HB 0.14 -0.02 0.12 -0.04 1.89 2.09 3dh3D1 ILE 103 HG12 0.14 -0.04 -0.14 -0.04 1.49 1.40 3dh3D1 ILE 103 HG13 0.12 0.01 -0.20 -0.04 1.21 1.10 3dh3D1 ILE 103 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.81 3dh3D1 ILE 103 HD13 0.07 0.00 -0.17 -0.04 0.88 0.74 3dh3D1 GLY 104 H 0.04 0.06 0.07 -0.55 8.43 8.06 3dh3D1 GLY 104 HA2 0.02 -0.03 0.30 -0.51 4.01 3.79 3dh3D1 GLY 104 HA3 0.02 0.11 0.45 -0.51 4.01 4.08 3dh3D1 ARG 105 H 0.01 0.19 0.08 -0.55 8.46 8.19 3dh3D1 ARG 105 HA 0.00 0.17 0.85 -0.75 4.34 4.61 3dh3D1 ARG 105 HB2 -0.00 -0.09 0.04 -0.04 1.90 1.81 3dh3D1 ARG 105 HB3 -0.00 0.03 -0.01 -0.04 1.80 1.77 3dh3D1 ARG 105 HG2 0.01 0.28 -0.11 -0.04 1.67 1.80 3dh3D1 ARG 105 HG3 0.01 -0.18 -0.52 -0.04 1.67 0.94 3dh3D1 ARG 105 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 3dh3D1 ARG 105 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 3dh3D1 LEU 106 H -0.01 0.19 0.07 -0.55 8.37 8.07 3dh3D1 LEU 106 HA 0.00 0.05 0.77 -0.75 4.35 4.42 3dh3D1 LEU 106 HB2 -0.02 0.04 -0.04 -0.04 1.64 1.57 3dh3D1 LEU 106 HB3 -0.01 0.10 -0.15 -0.04 1.64 1.54 3dh3D1 LEU 106 HG 0.00 -0.04 -0.15 -0.04 1.64 1.41 3dh3D1 LEU 106 HD13 -0.01 0.06 -0.34 -0.04 0.93 0.60 3dh3D1 LEU 106 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.86 3dh3D1 ASP 107 H -0.02 0.06 0.10 -0.55 8.40 7.99 3dh3D1 ASP 107 HA -0.02 0.05 0.51 -0.75 4.63 4.42 3dh3D1 ASP 107 HB2 -0.02 -0.04 0.05 -0.04 2.71 2.65 3dh3D1 ASP 107 HB3 -0.02 -0.04 0.11 -0.04 2.70 2.71 3dh3D1 LYS 108 H -0.02 0.06 0.16 -0.55 8.42 8.07 3dh3D1 LYS 108 HA -0.03 0.49 0.40 -0.75 4.32 4.42 3dh3D1 LYS 108 HB2 -0.02 -0.06 0.09 -0.04 1.87 1.85 3dh3D1 LYS 108 HB3 -0.01 -0.09 0.08 -0.04 1.79 1.72 3dh3D1 LYS 108 HG2 -0.02 -0.07 -0.16 -0.04 1.46 1.17 3dh3D1 LYS 108 HG3 -0.02 0.14 -0.35 -0.04 1.46 1.19 3dh3D1 LYS 108 HD2 -0.01 -0.07 -0.03 -0.04 1.69 1.55 3dh3D1 LYS 108 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 3dh3D1 LYS 108 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 3dh3D1 LYS 108 HE3 -0.00 0.15 -0.00 -0.04 2.99 3.09 3dh3D1 ASP 109 H -0.02 -0.02 -0.09 -0.55 8.40 7.72 3dh3D1 ASP 109 HA -0.01 0.10 0.52 -0.75 4.63 4.48 3dh3D1 ASP 109 HB2 -0.01 0.07 0.05 -0.04 2.71 2.77 3dh3D1 ASP 109 HB3 -0.01 0.02 0.06 -0.04 2.70 2.73 3dh3D1 SER 110 H -0.02 -0.06 -0.66 -0.55 8.46 7.17 3dh3D1 SER 110 HA -0.01 0.14 0.76 -0.75 4.49 4.62 3dh3D1 SER 110 HB2 -0.02 -0.07 0.05 -0.04 3.95 3.87 3dh3D1 SER 110 HB3 -0.01 0.06 0.13 -0.04 3.93 4.07 3dh3D1 GLN 111 H 0.01 0.48 0.40 -0.55 8.47 8.81 3dh3D1 GLN 111 HA -0.02 0.26 0.61 -0.75 4.36 4.45 3dh3D1 GLN 111 HB2 -0.01 0.00 0.14 -0.04 2.15 2.24 3dh3D1 GLN 111 HB3 -0.02 0.01 -0.15 -0.04 2.02 1.82 3dh3D1 GLN 111 HG2 -0.01 0.01 -0.12 -0.04 2.40 2.24 3dh3D1 GLN 111 HG3 0.00 0.02 0.06 -0.04 2.39 2.44 3dh3D1 GLN 111 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.87 3dh3D1 GLN 111 HE22 0.00 0.06 -0.09 -0.04 7.69 7.62 3dh3D1 GLY 112 H -0.01 0.60 0.30 -0.55 8.43 8.78 3dh3D1 GLY 112 HA2 -0.00 0.00 0.38 -0.51 4.01 3.88 3dh3D1 GLY 112 HA3 -0.01 0.03 1.22 -0.51 4.01 4.75 3dh3D1 LEU 113 H -0.06 0.43 0.26 -0.55 8.37 8.46 3dh3D1 LEU 113 HA -0.04 0.25 0.34 -0.75 4.35 4.14 3dh3D1 LEU 113 HB2 -0.07 -0.04 -0.09 -0.04 1.64 1.40 3dh3D1 LEU 113 HB3 -0.16 -0.09 -0.15 -0.04 1.64 1.20 3dh3D1 LEU 113 HG -0.36 0.01 -0.35 -0.04 1.64 0.90 3dh3D1 LEU 113 HD13 0.01 0.03 -0.26 -0.04 0.93 0.67 3dh3D1 LEU 113 HD23 -0.18 -0.03 -0.32 -0.04 0.89 0.32 3dh3D1 ILE 114 H -0.08 0.42 0.33 -0.55 8.25 8.37 3dh3D1 ILE 114 HA -0.25 0.03 0.39 -0.75 4.18 3.60 3dh3D1 ILE 114 HB -0.06 0.07 -0.09 -0.04 1.89 1.77 3dh3D1 ILE 114 HG12 -0.01 0.15 -0.15 -0.04 1.49 1.43 3dh3D1 ILE 114 HG13 -0.06 0.02 0.06 -0.04 1.21 1.19 3dh3D1 ILE 114 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.79 3dh3D1 ILE 114 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.66 3dh3D1 PHE 115 H -0.20 0.17 0.14 -0.55 8.34 7.89 3dh3D1 PHE 115 HA -0.03 0.32 1.00 -0.75 4.62 5.16 3dh3D1 PHE 115 HB2 -0.04 -0.07 0.06 -0.04 3.15 3.06 3dh3D1 PHE 115 HB3 -0.06 0.07 0.01 -0.04 3.06 3.04 3dh3D1 PHE 115 HD2 -0.04 0.06 -0.09 -0.04 7.28 7.16 3dh3D1 PHE 115 HE2 -0.05 0.00 -0.13 -0.04 7.38 7.16 3dh3D1 PHE 115 HZ -0.05 0.02 -0.07 -0.04 7.32 7.18 3dh3D1 LEU 116 H 0.05 0.61 0.31 -0.55 8.37 8.80 3dh3D1 LEU 116 HA -0.03 0.13 0.55 -0.75 4.35 4.24 3dh3D1 LEU 116 HB2 -0.20 -0.03 -0.09 -0.04 1.64 1.28 3dh3D1 LEU 116 HB3 -0.20 -0.01 -0.21 -0.04 1.64 1.17 3dh3D1 LEU 116 HG -0.03 0.03 -0.14 -0.04 1.64 1.46 3dh3D1 LEU 116 HD13 -0.05 -0.02 -0.46 -0.04 0.93 0.36 3dh3D1 LEU 116 HD23 -0.10 -0.00 -0.28 -0.04 0.89 0.46 3dh3D1 THR 117 H -0.34 0.83 0.29 -0.55 8.28 8.52 3dh3D1 THR 117 HA -0.28 0.23 0.61 -0.75 4.39 4.19 3dh3D1 THR 117 HB -0.14 0.08 -0.16 -0.04 4.32 4.06 3dh3D1 THR 117 HG23 -0.09 -0.00 -0.21 -0.04 1.22 0.88 3dh3D1 ASN 118 H -0.26 0.34 0.29 -0.55 8.53 8.35 3dh3D1 ASN 118 HA -0.68 0.16 0.81 -0.75 4.76 4.29 3dh3D1 ASN 118 HB2 -0.13 0.08 0.22 -0.04 2.88 3.01 3dh3D1 ASN 118 HB3 -0.26 0.14 0.11 -0.04 2.79 2.74 3dh3D1 ASN 118 HD21 -0.06 0.51 -0.01 -0.04 7.03 7.42 3dh3D1 ASN 118 HD22 -0.08 0.02 0.01 -0.04 7.74 7.65 3dh3D1 HIS 119 H -0.05 0.12 0.07 -0.55 8.41 8.00 3dh3D1 HIS 119 HA 0.06 0.23 0.93 -0.75 4.63 5.10 3dh3D1 HIS 119 HB2 0.00 0.07 0.07 -0.04 3.26 3.36 3dh3D1 HIS 119 HB3 0.00 0.02 0.26 -0.04 3.20 3.43 3dh3D1 HIS 119 HD2 0.12 0.07 0.02 -0.04 6.97 7.13 3dh3D1 HIS 119 HE1 0.08 0.04 -0.04 -0.04 7.75 7.78 3dh3D1 GLY 120 H 0.33 0.33 -0.01 -0.55 8.43 8.54 3dh3D1 GLY 120 HA2 0.40 0.08 0.12 -0.51 4.01 4.09 3dh3D1 GLY 120 HA3 0.19 0.08 0.25 -0.51 4.01 4.02 3dh3D1 ASP 121 H 0.42 0.12 -0.58 -0.55 8.40 7.82 3dh3D1 ASP 121 HA 0.08 0.13 0.58 -0.75 4.63 4.67 3dh3D1 ASP 121 HB2 0.16 0.04 -0.01 -0.04 2.71 2.87 3dh3D1 ASP 121 HB3 0.09 0.05 -0.00 -0.04 2.70 2.80 3dh3D1 LEU 122 H -0.11 0.32 -0.03 -0.55 8.37 8.00 3dh3D1 LEU 122 HA -0.16 0.13 0.39 -0.75 4.35 3.95 3dh3D1 LEU 122 HB2 -0.13 0.03 -0.04 -0.04 1.64 1.46 3dh3D1 LEU 122 HB3 -0.28 0.05 0.01 -0.04 1.64 1.39 3dh3D1 LEU 122 HG -0.44 0.03 0.11 -0.04 1.64 1.31 3dh3D1 LEU 122 HD13 -0.29 0.01 0.01 -0.04 0.93 0.62 3dh3D1 LEU 122 HD23 -0.51 0.01 -0.06 -0.04 0.89 0.28 3dh3D1 VAL 123 H 0.04 0.14 -0.45 -0.55 8.24 7.42 3dh3D1 VAL 123 HA 0.05 0.06 0.12 -0.75 4.13 3.61 3dh3D1 VAL 123 HB 0.02 0.02 0.09 -0.04 2.12 2.21 3dh3D1 VAL 123 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 3dh3D1 VAL 123 HG23 0.17 -0.01 -0.06 -0.04 0.95 1.01 3dh3D1 ASN 124 H 0.01 0.19 -0.11 -0.55 8.53 8.08 3dh3D1 ASN 124 HA 0.01 0.03 0.46 -0.75 4.76 4.51 3dh3D1 ASN 124 HB2 0.01 -0.02 0.17 -0.04 2.88 3.00 3dh3D1 ASN 124 HB3 0.01 0.12 0.18 -0.04 2.79 3.06 3dh3D1 ASN 124 HD21 -0.02 -0.03 0.04 -0.04 7.03 6.98 3dh3D1 ASN 124 HD22 -0.01 0.02 0.08 -0.04 7.74 7.79 3dh3D1 LYS 125 H -0.02 0.18 -0.55 -0.55 8.42 7.48 3dh3D1 LYS 125 HA 0.03 0.10 0.30 -0.75 4.32 3.99 3dh3D1 LYS 125 HB2 -0.08 0.08 0.06 -0.04 1.87 1.89 3dh3D1 LYS 125 HB3 -0.03 0.00 -0.05 -0.04 1.79 1.67 3dh3D1 LYS 125 HG2 0.01 -0.18 -0.33 -0.04 1.46 0.92 3dh3D1 LYS 125 HG3 -0.01 0.23 -0.04 -0.04 1.46 1.60 3dh3D1 LYS 125 HD2 -0.04 0.04 -0.11 -0.04 1.69 1.53 3dh3D1 LYS 125 HD3 0.01 -0.12 -0.16 -0.04 1.68 1.37 3dh3D1 LYS 125 HE2 0.03 0.02 -0.12 -0.04 2.99 2.87 3dh3D1 LYS 125 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 3dh3D1 ILE 126 H -0.04 0.46 -0.16 -0.55 8.25 7.96 3dh3D1 ILE 126 HA -0.22 0.13 0.46 -0.75 4.18 3.79 3dh3D1 ILE 126 HB -0.00 0.04 0.01 -0.04 1.89 1.90 3dh3D1 ILE 126 HG12 -0.23 0.03 -0.09 -0.04 1.49 1.16 3dh3D1 ILE 126 HG13 -0.15 0.09 -0.02 -0.04 1.21 1.08 3dh3D1 ILE 126 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.76 3dh3D1 ILE 126 HD13 -0.07 -0.04 -0.12 -0.04 0.88 0.62 3dh3D1 LEU 127 H 0.02 0.19 -0.22 -0.55 8.37 7.81 3dh3D1 LEU 127 HA 0.04 0.12 0.32 -0.75 4.35 4.08 3dh3D1 LEU 127 HB2 0.02 0.08 0.11 -0.04 1.64 1.81 3dh3D1 LEU 127 HB3 0.02 -0.09 -0.06 -0.04 1.64 1.48 3dh3D1 LEU 127 HG 0.03 -0.05 -0.06 -0.04 1.64 1.52 3dh3D1 LEU 127 HD13 0.03 0.05 -0.28 -0.04 0.93 0.69 3dh3D1 LEU 127 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 3dh3D1 ARG 128 H 0.04 0.47 -0.04 -0.55 8.46 8.37 3dh3D1 ARG 128 HA 0.03 -0.11 0.23 -0.75 4.34 3.73 3dh3D1 ARG 128 HB2 0.04 0.19 0.18 -0.04 1.90 2.27 3dh3D1 ARG 128 HB3 0.02 -0.16 0.03 -0.04 1.80 1.66 3dh3D1 ARG 128 HG2 0.02 -0.12 0.05 -0.04 1.67 1.57 3dh3D1 ARG 128 HG3 0.02 0.15 0.21 -0.04 1.67 2.01 3dh3D1 ARG 128 HD2 0.02 0.19 -0.22 -0.04 3.22 3.16 3dh3D1 ARG 128 HD3 0.01 -0.06 -0.16 -0.04 3.22 2.97 3dh3D1 ALA 129 H 0.02 0.03 0.24 -0.55 8.40 8.14 3dh3D1 ALA 129 HA 0.02 0.46 0.52 -0.75 4.34 4.59 3dh3D1 ALA 129 HB3 0.01 -0.04 0.13 -0.04 1.41 1.46 3dh3D1 GLY 130 H 0.01 0.01 -0.18 -0.55 8.43 7.72 3dh3D1 GLY 130 HA2 -0.01 0.04 0.42 -0.51 4.01 3.95 3dh3D1 GLY 130 HA3 0.00 0.03 0.25 -0.51 4.01 3.79 3dh3D1 ASN 131 H 0.02 0.51 -0.40 -0.55 8.53 8.11 3dh3D1 ASN 131 HA -0.04 0.05 0.43 -0.75 4.76 4.45 3dh3D1 ASN 131 HB2 0.20 0.23 0.05 -0.04 2.88 3.31 3dh3D1 ASN 131 HB3 0.22 -0.02 0.19 -0.04 2.79 3.14 3dh3D1 ASN 131 HD21 0.05 0.39 0.20 -0.04 7.03 7.62 3dh3D1 ASN 131 HD22 0.09 0.18 0.16 -0.04 7.74 8.12 3dh3D1 ASP 132 H -0.06 0.39 -0.45 -0.55 8.40 7.73 3dh3D1 ASP 132 HA -0.07 0.02 0.36 -0.75 4.63 4.19 3dh3D1 ASP 132 HB2 -0.09 0.04 -0.07 -0.04 2.71 2.55 3dh3D1 ASP 132 HB3 -0.17 0.09 0.03 -0.04 2.70 2.60 3dh3D1 HIS 133 H 0.01 0.26 -0.03 -0.55 8.41 8.11 3dh3D1 HIS 133 HA 0.00 0.11 1.04 -0.75 4.63 5.03 3dh3D1 HIS 133 HB2 0.01 0.19 0.08 -0.04 3.26 3.50 3dh3D1 HIS 133 HB3 0.01 -0.12 0.01 -0.04 3.20 3.06 3dh3D1 HIS 133 HD2 -0.00 0.05 -0.07 -0.04 6.97 6.90 3dh3D1 HIS 133 HE1 -0.01 0.43 0.15 -0.04 7.75 8.28 3dh3D1 GLU 134 H 0.08 0.11 0.19 -0.55 8.60 8.43 3dh3D1 GLU 134 HA 0.03 0.37 0.75 -0.75 4.29 4.68 3dh3D1 GLU 134 HB2 -0.00 -0.03 -0.05 -0.04 2.09 1.96 3dh3D1 GLU 134 HB3 0.01 0.01 -0.05 -0.04 1.99 1.92 3dh3D1 GLU 134 HG2 0.03 0.04 0.14 -0.04 2.34 2.50 3dh3D1 GLU 134 HG3 0.02 -0.05 0.07 -0.04 2.34 2.34 3dh3D1 LYS 135 H -0.00 0.75 0.44 -0.55 8.42 9.06 3dh3D1 LYS 135 HA -0.16 0.16 0.89 -0.75 4.32 4.46 3dh3D1 LYS 135 HB2 -0.34 -0.03 0.10 -0.04 1.87 1.57 3dh3D1 LYS 135 HB3 -0.12 -0.00 0.16 -0.04 1.79 1.78 3dh3D1 LYS 135 HG2 0.11 -0.08 0.09 -0.04 1.46 1.53 3dh3D1 LYS 135 HG3 0.08 -0.05 -0.03 -0.04 1.46 1.41 3dh3D1 LYS 135 HD2 0.03 -0.10 -0.20 -0.04 1.69 1.38 3dh3D1 LYS 135 HD3 0.06 -0.02 -0.19 -0.04 1.68 1.49 3dh3D1 LYS 135 HE2 0.03 -0.13 -0.14 -0.04 2.99 2.71 3dh3D1 LYS 135 HE3 0.01 -0.08 -0.21 -0.04 2.99 2.67 3dh3D1 GLU 136 H -0.32 0.75 0.39 -0.55 8.60 8.87 3dh3D1 GLU 136 HA -0.14 0.26 1.04 -0.75 4.29 4.70 3dh3D1 GLU 136 HB2 -0.08 0.02 -0.04 -0.04 2.09 1.95 3dh3D1 GLU 136 HB3 -0.14 -0.05 0.15 -0.04 1.99 1.91 3dh3D1 GLU 136 HG2 -0.06 -0.10 -0.27 -0.04 2.34 1.87 3dh3D1 GLU 136 HG3 -0.02 0.04 -0.06 -0.04 2.34 2.26 3dh3D1 TYR 137 H 0.07 0.85 0.54 -0.55 8.29 9.20 3dh3D1 TYR 137 HA -0.04 0.21 1.33 -0.75 4.56 5.30 3dh3D1 TYR 137 HB2 -0.02 -0.00 0.11 -0.04 3.06 3.11 3dh3D1 TYR 137 HB3 -0.05 -0.03 -0.06 -0.04 2.98 2.80 3dh3D1 TYR 137 HD2 -0.01 0.05 -0.10 -0.04 7.15 7.04 3dh3D1 TYR 137 HE2 -0.02 0.03 -0.04 -0.04 6.85 6.78 3dh3D1 LEU 138 H 0.05 0.90 0.46 -0.55 8.37 9.23 3dh3D1 LEU 138 HA -0.06 0.22 1.00 -0.75 4.35 4.75 3dh3D1 LEU 138 HB2 -0.01 -0.00 0.10 -0.04 1.64 1.69 3dh3D1 LEU 138 HB3 -0.02 -0.04 0.08 -0.04 1.64 1.62 3dh3D1 LEU 138 HG -0.01 -0.02 -0.10 -0.04 1.64 1.47 3dh3D1 LEU 138 HD13 -0.01 0.03 -0.13 -0.04 0.93 0.78 3dh3D1 LEU 138 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.77 3dh3D1 VAL 139 H -0.36 0.78 0.35 -0.55 8.24 8.46 3dh3D1 VAL 139 HA -0.18 0.19 0.97 -0.75 4.13 4.37 3dh3D1 VAL 139 HB -1.73 0.02 0.12 -0.04 2.12 0.49 3dh3D1 VAL 139 HG13 -0.15 0.00 -0.14 -0.04 0.97 0.64 3dh3D1 VAL 139 HG23 -0.24 -0.01 -0.22 -0.04 0.95 0.44 3dh3D1 THR 140 H -0.07 0.54 0.38 -0.55 8.28 8.59 3dh3D1 THR 140 HA 0.03 0.32 1.27 -0.75 4.39 5.26 3dh3D1 THR 140 HB 0.00 -0.15 0.11 -0.04 4.32 4.24 3dh3D1 THR 140 HG23 0.05 0.05 -0.05 -0.04 1.22 1.23 3dh3D1 VAL 141 H 0.19 0.68 0.36 -0.55 8.24 8.93 3dh3D1 VAL 141 HA 0.14 0.20 1.02 -0.75 4.13 4.73 3dh3D1 VAL 141 HB 0.37 -0.16 0.03 -0.04 2.12 2.33 3dh3D1 VAL 141 HG13 0.33 -0.03 -0.35 -0.04 0.97 0.88 3dh3D1 VAL 141 HG23 0.36 0.13 -0.09 -0.04 0.95 1.31 3dh3D1 ASP 142 H 0.12 0.17 0.26 -0.55 8.40 8.40 3dh3D1 ASP 142 HA -0.07 0.08 0.54 -0.75 4.63 4.42 3dh3D1 ASP 142 HB2 -0.04 0.01 0.07 -0.04 2.71 2.71 3dh3D1 ASP 142 HB3 -0.01 0.04 0.12 -0.04 2.70 2.81 3dh3D1 LYS 143 H -0.02 -0.04 0.11 -0.55 8.42 7.91 3dh3D1 LYS 143 HA 0.13 0.11 0.51 -0.75 4.32 4.32 3dh3D1 LYS 143 HB2 -0.93 -0.05 0.01 -0.04 1.87 0.86 3dh3D1 LYS 143 HB3 -0.30 0.09 0.10 -0.04 1.79 1.65 3dh3D1 LYS 143 HG2 -0.15 -0.00 0.04 -0.04 1.46 1.31 3dh3D1 LYS 143 HG3 -0.23 -0.09 0.10 -0.04 1.46 1.19 3dh3D1 LYS 143 HD2 -0.56 0.14 -0.03 -0.04 1.69 1.19 3dh3D1 LYS 143 HD3 -0.38 -0.02 0.01 -0.04 1.68 1.25 3dh3D1 LYS 143 HE2 -0.15 -0.02 0.03 -0.04 2.99 2.81 3dh3D1 LYS 143 HE3 -0.13 -0.05 0.03 -0.04 2.99 2.80 3dh3D1 PRO 144 HA -0.36 0.26 0.75 -0.51 4.44 4.58 3dh3D1 PRO 144 HB2 -0.11 -0.02 -0.05 -0.04 2.28 2.06 3dh3D1 PRO 144 HB3 -0.43 0.02 0.08 -0.04 2.02 1.66 3dh3D1 PRO 144 HG2 -0.02 0.00 0.07 -0.04 2.03 2.05 3dh3D1 PRO 144 HG3 0.05 0.05 0.06 -0.04 2.03 2.15 3dh3D1 PRO 144 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 3dh3D1 PRO 144 HD3 0.15 0.12 0.23 -0.04 3.65 4.10 3dh3D1 ILE 145 H -0.07 0.68 0.30 -0.55 8.25 8.60 3dh3D1 ILE 145 HA 0.01 -0.02 0.31 -0.75 4.18 3.73 3dh3D1 ILE 145 HB 0.04 0.03 0.12 -0.04 1.89 2.04 3dh3D1 ILE 145 HG12 0.15 -0.03 -0.15 -0.04 1.49 1.41 3dh3D1 ILE 145 HG13 0.17 0.12 -0.08 -0.04 1.21 1.38 3dh3D1 ILE 145 HG23 0.13 -0.03 -0.16 -0.04 0.93 0.83 3dh3D1 ILE 145 HD13 0.29 0.00 -0.44 -0.04 0.88 0.70 3dh3D1 THR 146 H 0.10 0.13 0.22 -0.55 8.28 8.18 3dh3D1 THR 146 HA 0.02 0.24 0.85 -0.75 4.39 4.76 3dh3D1 THR 146 HB 0.03 -0.10 0.20 -0.04 4.32 4.41 3dh3D1 THR 146 HG23 0.06 0.09 0.03 -0.04 1.22 1.35 3dh3D1 GLU 147 H 0.00 0.19 0.19 -0.55 8.60 8.43 3dh3D1 GLU 147 HA -0.04 0.16 0.69 -0.75 4.29 4.34 3dh3D1 GLU 147 HB2 -0.02 -0.05 0.13 -0.04 2.09 2.11 3dh3D1 GLU 147 HB3 -0.04 0.06 -0.04 -0.04 1.99 1.93 3dh3D1 GLU 147 HG2 -0.03 0.05 0.02 -0.04 2.34 2.35 3dh3D1 GLU 147 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 3dh3D1 GLU 148 H -0.01 0.12 0.09 -0.55 8.60 8.25 3dh3D1 GLU 148 HA -0.05 0.10 0.44 -0.75 4.29 4.03 3dh3D1 GLU 148 HB2 -0.00 0.05 0.13 -0.04 2.09 2.22 3dh3D1 GLU 148 HB3 0.02 -0.11 0.07 -0.04 1.99 1.93 3dh3D1 GLU 148 HG2 0.04 0.04 -0.07 -0.04 2.34 2.31 3dh3D1 GLU 148 HG3 -0.03 0.05 -0.33 -0.04 2.34 1.98 3dh3D1 PHE 149 H 0.04 -0.08 -0.89 -0.55 8.34 6.86 3dh3D1 PHE 149 HA -0.66 0.11 0.28 -0.75 4.62 3.60 3dh3D1 PHE 149 HB2 -0.19 0.00 -0.00 -0.04 3.15 2.92 3dh3D1 PHE 149 HB3 -0.28 0.18 0.05 -0.04 3.06 2.96 3dh3D1 PHE 149 HD2 -0.50 0.03 -0.07 -0.04 7.28 6.70 3dh3D1 PHE 149 HE2 -0.29 0.02 -0.13 -0.04 7.38 6.94 3dh3D1 PHE 149 HZ -0.28 -0.04 -0.16 -0.04 7.32 6.80 3dh3D1 ILE 150 H -0.12 0.38 0.05 -0.55 8.25 8.01 3dh3D1 ILE 150 HA -0.67 0.01 0.28 -0.75 4.18 3.05 3dh3D1 ILE 150 HB -0.13 -0.05 0.18 -0.04 1.89 1.85 3dh3D1 ILE 150 HG12 -0.30 -0.04 -0.04 -0.04 1.49 1.07 3dh3D1 ILE 150 HG13 -0.05 0.14 0.01 -0.04 1.21 1.26 3dh3D1 ILE 150 HG23 -0.15 -0.03 -0.14 -0.04 0.93 0.56 3dh3D1 ILE 150 HD13 -0.05 -0.02 -0.19 -0.04 0.88 0.57 3dh3D1 ARG 151 H -0.19 0.80 -0.26 -0.55 8.46 8.26 3dh3D1 ARG 151 HA -0.13 0.03 0.38 -0.75 4.34 3.87 3dh3D1 ARG 151 HB2 -0.08 -0.07 0.02 -0.04 1.90 1.72 3dh3D1 ARG 151 HB3 -0.11 0.11 0.03 -0.04 1.80 1.79 3dh3D1 ARG 151 HG2 -0.07 0.05 -0.17 -0.04 1.67 1.44 3dh3D1 ARG 151 HG3 -0.06 -0.01 -0.17 -0.04 1.67 1.39 3dh3D1 ARG 151 HD2 -0.03 0.00 -0.04 -0.04 3.22 3.11 3dh3D1 ARG 151 HD3 -0.03 -0.00 -0.04 -0.04 3.22 3.10 3dh3D1 GLY 152 H -0.26 0.49 -0.04 -0.55 8.43 8.06 3dh3D1 GLY 152 HA2 -0.04 0.02 0.24 -0.51 4.01 3.72 3dh3D1 GLY 152 HA3 -0.20 0.07 0.30 -0.51 4.01 3.67 3dh3D1 MET 153 H -0.49 0.57 -0.41 -0.55 8.47 7.60 3dh3D1 MET 153 HA 0.13 0.04 0.46 -0.75 4.52 4.40 3dh3D1 MET 153 HB2 -0.86 0.07 -0.05 -0.04 2.15 1.27 3dh3D1 MET 153 HB3 -0.55 0.04 -0.04 -0.04 2.03 1.44 3dh3D1 MET 153 HG2 -0.24 -0.03 -0.17 -0.04 2.63 2.15 3dh3D1 MET 153 HG3 -0.00 -0.03 -0.02 -0.04 2.56 2.46 3dh3D1 MET 153 HE3 -0.24 -0.02 -0.15 -0.04 2.10 1.65 3dh3D1 SER 154 H -0.22 0.53 -0.06 -0.55 8.46 8.16 3dh3D1 SER 154 HA -0.08 0.00 0.44 -0.75 4.49 4.09 3dh3D1 SER 154 HB2 -0.13 0.01 0.28 -0.04 3.95 4.06 3dh3D1 SER 154 HB3 -0.10 0.13 0.26 -0.04 3.93 4.18 3dh3D1 ALA 155 H -0.05 0.23 -0.81 -0.55 8.40 7.22 3dh3D1 ALA 155 HA -0.02 0.01 0.41 -0.75 4.34 3.98 3dh3D1 ALA 155 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 3dh3D1 GLY 156 H -0.02 0.24 -0.54 -0.55 8.43 7.56 3dh3D1 GLY 156 HA2 -0.02 -0.02 0.18 -0.51 4.01 3.64 3dh3D1 GLY 156 HA3 -0.02 0.05 0.33 -0.51 4.01 3.87 3dh3D1 VAL 157 H -0.05 0.03 0.17 -0.55 8.24 7.84 3dh3D1 VAL 157 HA -0.12 0.32 0.92 -0.75 4.13 4.49 3dh3D1 VAL 157 HB -0.15 0.12 -0.04 -0.04 2.12 2.01 3dh3D1 VAL 157 HG13 0.01 -0.01 0.01 -0.04 0.97 0.94 3dh3D1 VAL 157 HG23 -0.43 -0.01 -0.26 -0.04 0.95 0.21 3dh3D1 PRO 158 HA -0.11 0.11 0.69 -0.51 4.44 4.62 3dh3D1 PRO 158 HB2 -0.09 0.03 0.06 -0.04 2.28 2.23 3dh3D1 PRO 158 HB3 -0.09 -0.00 0.02 -0.04 2.02 1.91 3dh3D1 PRO 158 HG2 -0.30 0.03 0.20 -0.04 2.03 1.92 3dh3D1 PRO 158 HG3 -0.12 0.04 0.10 -0.04 2.03 2.01 3dh3D1 PRO 158 HD2 -0.90 0.10 0.14 -0.04 3.68 2.98 3dh3D1 PRO 158 HD3 -0.24 0.21 0.24 -0.04 3.65 3.81 3dh3D1 ILE 159 H -0.08 0.08 0.16 -0.55 8.25 7.85 3dh3D1 ILE 159 HA -0.08 0.29 0.96 -0.75 4.18 4.60 3dh3D1 ILE 159 HB -0.04 -0.01 0.04 -0.04 1.89 1.84 3dh3D1 ILE 159 HG12 -0.07 0.14 0.05 -0.04 1.49 1.57 3dh3D1 ILE 159 HG13 -0.04 -0.26 0.07 -0.04 1.21 0.94 3dh3D1 ILE 159 HG23 -0.08 0.02 -0.29 -0.04 0.93 0.54 3dh3D1 ILE 159 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.78 3dh3D1 LEU 160 H -0.03 0.09 0.01 -0.55 8.37 7.90 3dh3D1 LEU 160 HA -0.02 0.14 0.20 -0.75 4.35 3.92 3dh3D1 LEU 160 HB2 -0.02 -0.04 0.19 -0.04 1.64 1.73 3dh3D1 LEU 160 HB3 -0.01 0.05 0.10 -0.04 1.64 1.73 3dh3D1 LEU 160 HG -0.02 -0.05 0.00 -0.04 1.64 1.53 3dh3D1 LEU 160 HD13 -0.02 0.03 0.04 -0.04 0.93 0.94 3dh3D1 LEU 160 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 3dh3D1 GLY 161 H -0.02 0.57 0.39 -0.55 8.43 8.82 3dh3D1 GLY 161 HA2 -0.02 0.05 0.30 -0.51 4.01 3.84 3dh3D1 GLY 161 HA3 -0.01 0.00 0.42 -0.51 4.01 3.90 3dh3D1 THR 162 H -0.03 0.10 -0.75 -0.55 8.28 7.04 3dh3D1 THR 162 HA -0.02 0.17 0.54 -0.75 4.39 4.32 3dh3D1 THR 162 HB -0.02 0.14 -0.21 -0.04 4.32 4.19 3dh3D1 THR 162 HG23 -0.02 0.04 -0.28 -0.04 1.22 0.91 3dh3D1 VAL 163 H -0.03 0.25 0.06 -0.55 8.24 7.98 3dh3D1 VAL 163 HA -0.06 0.09 0.78 -0.75 4.13 4.18 3dh3D1 VAL 163 HB -0.06 0.04 -0.41 -0.04 2.12 1.65 3dh3D1 VAL 163 HG13 -0.04 0.01 -0.31 -0.04 0.97 0.59 3dh3D1 VAL 163 HG23 -0.03 0.05 -0.28 -0.04 0.95 0.66 3dh3D1 THR 164 H -0.06 0.65 0.23 -0.55 8.28 8.55 3dh3D1 THR 164 HA -0.02 -0.09 0.37 -0.75 4.39 3.89 3dh3D1 THR 164 HB -0.02 0.09 0.08 -0.04 4.32 4.43 3dh3D1 THR 164 HG23 -0.04 0.01 0.06 -0.04 1.22 1.21 3dh3D1 LYS 165 H -0.01 -0.04 0.21 -0.55 8.42 8.03 3dh3D1 LYS 165 HA -0.01 0.04 0.52 -0.75 4.32 4.12 3dh3D1 LYS 165 HB2 -0.00 -0.16 0.21 -0.04 1.87 1.88 3dh3D1 LYS 165 HB3 -0.00 0.14 0.05 -0.04 1.79 1.94 3dh3D1 LYS 165 HG2 -0.01 0.05 0.11 -0.04 1.46 1.57 3dh3D1 LYS 165 HG3 -0.01 -0.04 0.09 -0.04 1.46 1.46 3dh3D1 LYS 165 HD2 -0.00 -0.10 0.02 -0.04 1.69 1.56 3dh3D1 LYS 165 HD3 -0.00 0.05 0.03 -0.04 1.68 1.72 3dh3D1 LYS 165 HE2 -0.01 0.07 0.01 -0.04 2.99 3.01 3dh3D1 LYS 165 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 3dh3D1 LYS 166 H -0.01 0.04 0.16 -0.55 8.42 8.06 3dh3D1 LYS 166 HA -0.02 0.11 0.53 -0.75 4.32 4.18 3dh3D1 LYS 166 HB2 -0.02 0.13 0.20 -0.04 1.87 2.14 3dh3D1 LYS 166 HB3 -0.01 0.02 0.06 -0.04 1.79 1.82 3dh3D1 LYS 166 HG2 -0.01 -0.11 0.10 -0.04 1.46 1.41 3dh3D1 LYS 166 HG3 -0.01 -0.02 -0.09 -0.04 1.46 1.30 3dh3D1 LYS 166 HD2 -0.01 0.05 0.01 -0.04 1.69 1.70 3dh3D1 LYS 166 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 3dh3D1 LYS 166 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 3dh3D1 LYS 166 HE3 -0.02 0.07 -0.01 -0.04 2.99 2.99 3dh3D1 CYS 167 H -0.02 0.67 0.38 -0.55 8.50 8.98 3dh3D1 CYS 167 HA -0.00 0.01 0.51 -0.75 4.58 4.34 3dh3D1 CYS 167 HB2 0.02 0.23 0.28 -0.04 2.97 3.45 3dh3D1 CYS 167 HB3 0.01 0.09 -0.22 -0.04 2.97 2.80 3dh3D1 LYS 168 H 0.01 0.23 0.23 -0.55 8.42 8.34 3dh3D1 LYS 168 HA -0.01 0.08 0.56 -0.75 4.32 4.20 3dh3D1 LYS 168 HB2 0.01 0.01 0.22 -0.04 1.87 2.07 3dh3D1 LYS 168 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.69 3dh3D1 LYS 168 HG2 0.00 -0.00 -0.01 -0.04 1.46 1.41 3dh3D1 LYS 168 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 3dh3D1 LYS 168 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 3dh3D1 LYS 168 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.58 3dh3D1 LYS 168 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 3dh3D1 LYS 168 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 3dh3D1 VAL 169 H -0.03 0.25 0.26 -0.55 8.24 8.17 3dh3D1 VAL 169 HA 0.03 0.28 1.10 -0.75 4.13 4.79 3dh3D1 VAL 169 HB -0.16 0.04 0.21 -0.04 2.12 2.17 3dh3D1 VAL 169 HG13 -0.30 -0.02 -0.12 -0.04 0.97 0.48 3dh3D1 VAL 169 HG23 -0.11 0.02 -0.26 -0.04 0.95 0.56 3dh3D1 LYS 170 H 0.08 0.64 0.29 -0.55 8.42 8.87 3dh3D1 LYS 170 HA 0.00 0.11 0.95 -0.75 4.32 4.63 3dh3D1 LYS 170 HB2 0.01 0.01 -0.02 -0.04 1.87 1.83 3dh3D1 LYS 170 HB3 0.04 -0.05 0.05 -0.04 1.79 1.79 3dh3D1 LYS 170 HG2 0.04 -0.05 -0.17 -0.04 1.46 1.23 3dh3D1 LYS 170 HG3 0.03 0.13 0.04 -0.04 1.46 1.61 3dh3D1 LYS 170 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 3dh3D1 LYS 170 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 3dh3D1 LYS 170 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3dh3D1 LYS 170 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 3dh3D1 LYS 171 H 0.02 0.12 0.17 -0.55 8.42 8.17 3dh3D1 LYS 171 HA 0.14 0.06 0.80 -0.75 4.32 4.58 3dh3D1 LYS 171 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 3dh3D1 LYS 171 HB3 0.03 0.01 -0.01 -0.04 1.79 1.78 3dh3D1 LYS 171 HG2 0.07 0.14 0.09 -0.04 1.46 1.72 3dh3D1 LYS 171 HG3 0.10 -0.06 0.01 -0.04 1.46 1.47 3dh3D1 LYS 171 HD2 0.02 0.06 0.02 -0.04 1.69 1.74 3dh3D1 LYS 171 HD3 0.01 -0.07 -0.07 -0.04 1.68 1.51 3dh3D1 LYS 171 HE2 0.00 -0.05 -0.15 -0.04 2.99 2.75 3dh3D1 LYS 171 HE3 0.00 0.10 -0.33 -0.04 2.99 2.72 3dh3D1 GLU 172 H 0.10 0.53 0.46 -0.55 8.60 9.14 3dh3D1 GLU 172 HA 0.04 0.18 0.99 -0.75 4.29 4.75 3dh3D1 GLU 172 HB2 0.06 -0.01 0.04 -0.04 2.09 2.14 3dh3D1 GLU 172 HB3 0.04 -0.03 -0.06 -0.04 1.99 1.90 3dh3D1 GLU 172 HG2 0.07 -0.04 -0.34 -0.04 2.34 1.99 3dh3D1 GLU 172 HG3 0.04 -0.05 -0.15 -0.04 2.34 2.14 3dh3D1 ALA 173 H 0.07 0.35 0.38 -0.55 8.40 8.66 3dh3D1 ALA 173 HA 0.03 0.27 0.80 -0.75 4.34 4.68 3dh3D1 ALA 173 HB3 0.07 -0.01 0.17 -0.04 1.41 1.61 3dh3D1 PRO 174 HA -0.11 0.16 0.54 -0.51 4.44 4.52 3dh3D1 PRO 174 HB2 -0.51 0.05 0.06 -0.04 2.28 1.83 3dh3D1 PRO 174 HB3 -0.16 0.05 0.12 -0.04 2.02 2.00 3dh3D1 PRO 174 HG2 -0.04 0.05 0.09 -0.04 2.03 2.08 3dh3D1 PRO 174 HG3 -0.05 0.07 0.09 -0.04 2.03 2.11 3dh3D1 PRO 174 HD2 0.04 0.08 0.26 -0.04 3.68 4.03 3dh3D1 PRO 174 HD3 -0.01 0.18 0.17 -0.04 3.65 3.95 3dh3D1 PHE 175 H 0.10 -0.01 -0.25 -0.55 8.34 7.63 3dh3D1 PHE 175 HA 0.11 0.29 0.99 -0.75 4.62 5.24 3dh3D1 PHE 175 HB2 0.04 -0.07 0.05 -0.04 3.15 3.13 3dh3D1 PHE 175 HB3 0.06 0.07 0.16 -0.04 3.06 3.31 3dh3D1 PHE 175 HD2 0.05 0.08 -0.14 -0.04 7.28 7.24 3dh3D1 PHE 175 HE2 0.01 -0.09 -0.24 -0.04 7.38 7.02 3dh3D1 PHE 175 HZ 0.01 -0.04 -0.03 -0.04 7.32 7.22 3dh3D1 VAL 176 H 0.14 0.09 -0.08 -0.55 8.24 7.83 3dh3D1 VAL 176 HA 0.09 0.43 1.21 -0.75 4.13 5.10 3dh3D1 VAL 176 HB 0.08 -0.15 0.10 -0.04 2.12 2.11 3dh3D1 VAL 176 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.68 3dh3D1 VAL 176 HG23 0.05 0.02 -0.21 -0.04 0.95 0.78 3dh3D1 PHE 177 H -0.19 0.61 0.39 -0.55 8.34 8.59 3dh3D1 PHE 177 HA 0.04 0.09 1.12 -0.75 4.62 5.12 3dh3D1 PHE 177 HB2 0.02 0.18 -0.01 -0.04 3.15 3.30 3dh3D1 PHE 177 HB3 0.07 -0.06 -0.11 -0.04 3.06 2.92 3dh3D1 PHE 177 HD2 0.09 0.10 -0.36 -0.04 7.28 7.06 3dh3D1 PHE 177 HE2 0.11 -0.02 -0.19 -0.04 7.38 7.24 3dh3D1 PHE 177 HZ 0.08 -0.03 -0.15 -0.04 7.32 7.18 3dh3D1 ARG 178 H 0.19 0.76 0.39 -0.55 8.46 9.26 3dh3D1 ARG 178 HA 0.04 0.30 1.09 -0.75 4.34 5.01 3dh3D1 ARG 178 HB2 0.05 -0.05 0.04 -0.04 1.90 1.90 3dh3D1 ARG 178 HB3 0.07 -0.02 0.12 -0.04 1.80 1.93 3dh3D1 ARG 178 HG2 0.05 -0.01 -0.13 -0.04 1.67 1.53 3dh3D1 ARG 178 HG3 0.03 0.03 -0.01 -0.04 1.67 1.67 3dh3D1 ARG 178 HD2 0.02 -0.01 -0.09 -0.04 3.22 3.11 3dh3D1 ARG 178 HD3 0.01 -0.02 -0.09 -0.04 3.22 3.07 3dh3D1 ILE 179 H 0.13 0.64 0.45 -0.55 8.25 8.92 3dh3D1 ILE 179 HA 0.14 0.35 0.96 -0.75 4.18 4.87 3dh3D1 ILE 179 HB 0.47 -0.00 -0.20 -0.04 1.89 2.11 3dh3D1 ILE 179 HG12 0.13 -0.01 -0.22 -0.04 1.49 1.35 3dh3D1 ILE 179 HG13 0.09 0.17 0.00 -0.04 1.21 1.43 3dh3D1 ILE 179 HG23 0.24 -0.01 -0.01 -0.04 0.93 1.11 3dh3D1 ILE 179 HD13 0.10 -0.03 -0.15 -0.04 0.88 0.77 3dh3D1 THR 180 H 0.07 0.65 0.31 -0.55 8.28 8.76 3dh3D1 THR 180 HA 0.06 0.25 1.25 -0.75 4.39 5.20 3dh3D1 THR 180 HB 0.03 -0.07 0.18 -0.04 4.32 4.41 3dh3D1 THR 180 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04 3dh3D1 LEU 181 H 0.13 0.65 0.39 -0.55 8.37 8.98 3dh3D1 LEU 181 HA 0.06 0.17 0.93 -0.75 4.35 4.77 3dh3D1 LEU 181 HB2 0.21 0.13 0.15 -0.04 1.64 2.09 3dh3D1 LEU 181 HB3 0.09 -0.19 0.18 -0.04 1.64 1.68 3dh3D1 LEU 181 HG 0.23 0.01 -0.11 -0.04 1.64 1.73 3dh3D1 LEU 181 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 3dh3D1 LEU 181 HD23 0.07 0.04 -0.26 -0.04 0.89 0.70 3dh3D1 VAL 182 H 0.04 0.06 0.23 -0.55 8.24 8.02 3dh3D1 VAL 182 HA 0.04 0.45 0.85 -0.75 4.13 4.71 3dh3D1 VAL 182 HB 0.01 -0.04 -0.03 -0.04 2.12 2.03 3dh3D1 VAL 182 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.91 3dh3D1 VAL 182 HG23 -0.01 -0.01 -0.24 -0.04 0.95 0.66 3dh3D1 GLN 183 H 0.05 -0.06 0.19 -0.55 8.47 8.10 3dh3D1 GLN 183 HA 0.03 0.32 0.72 -0.75 4.36 4.68 3dh3D1 GLN 183 HB2 0.01 -0.18 0.21 -0.04 2.15 2.15 3dh3D1 GLN 183 HB3 0.02 0.09 0.07 -0.04 2.02 2.15 3dh3D1 GLN 183 HG2 0.02 -0.01 0.09 -0.04 2.40 2.46 3dh3D1 GLN 183 HG3 0.02 -0.02 -0.10 -0.04 2.39 2.25 3dh3D1 GLN 183 HE21 -0.00 0.05 0.05 -0.04 6.97 7.03 3dh3D1 GLN 183 HE22 0.00 -0.01 0.07 -0.04 7.69 7.71 3dh3D1 GLY 184 H 0.02 0.10 0.03 -0.55 8.43 8.03 3dh3D1 GLY 184 HA2 0.02 0.08 0.69 -0.51 4.01 4.29 3dh3D1 GLY 184 HA3 0.03 0.09 0.28 -0.51 4.01 3.90 3dh3D1 LEU 185 H -0.01 0.08 0.11 -0.55 8.37 8.01 3dh3D1 LEU 185 HA -0.01 0.12 0.53 -0.75 4.35 4.23 3dh3D1 LEU 185 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.60 3dh3D1 LEU 185 HB3 -0.02 0.04 0.10 -0.04 1.64 1.72 3dh3D1 LEU 185 HG -0.01 -0.08 0.08 -0.04 1.64 1.59 3dh3D1 LEU 185 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 3dh3D1 LEU 185 HD23 -0.01 0.03 0.03 -0.04 0.89 0.89 3dh3D1 ASN 186 H -0.01 0.13 0.16 -0.55 8.53 8.26 3dh3D1 ASN 186 HA -0.02 0.06 0.34 -0.75 4.76 4.39 3dh3D1 ASN 186 HB2 -0.01 0.04 0.14 -0.04 2.88 3.01 3dh3D1 ASN 186 HB3 -0.01 0.00 0.16 -0.04 2.79 2.90 3dh3D1 ASN 186 HD21 -0.01 0.00 -0.04 -0.04 7.03 6.94 3dh3D1 ASN 186 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 3dh3D1 ARG 187 H -0.03 0.17 0.19 -0.55 8.46 8.25 3dh3D1 ARG 187 HA -0.04 -0.00 0.32 -0.75 4.34 3.87 3dh3D1 ARG 187 HB2 -0.01 0.18 -0.14 -0.04 1.90 1.88 3dh3D1 ARG 187 HB3 -0.01 -0.05 0.18 -0.04 1.80 1.87 3dh3D1 ARG 187 HG2 -0.02 -0.03 0.06 -0.04 1.67 1.64 3dh3D1 ARG 187 HG3 -0.02 -0.04 -0.05 -0.04 1.67 1.52 3dh3D1 ARG 187 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 3dh3D1 ARG 187 HD3 -0.01 0.06 -0.06 -0.04 3.22 3.16 3dh3D1 GLN 188 H -0.05 0.45 -0.29 -0.55 8.47 8.04 3dh3D1 GLN 188 HA -0.02 0.09 -0.02 -0.75 4.36 3.65 3dh3D1 GLN 188 HB2 -0.03 0.14 0.02 -0.04 2.15 2.24 3dh3D1 GLN 188 HB3 -0.06 -0.05 0.08 -0.04 2.02 1.95 3dh3D1 GLN 188 HG2 -0.02 0.05 -0.25 -0.04 2.40 2.14 3dh3D1 GLN 188 HG3 -0.02 -0.03 -0.04 -0.04 2.39 2.26 3dh3D1 GLN 188 HE21 0.01 0.03 -0.01 -0.04 6.97 6.95 3dh3D1 GLN 188 HE22 -0.01 0.07 -0.04 -0.04 7.69 7.68 3dh3D1 ILE 189 H -0.09 0.12 -0.10 -0.55 8.25 7.63 3dh3D1 ILE 189 HA 0.03 0.11 0.25 -0.75 4.18 3.81 3dh3D1 ILE 189 HB -0.09 -0.03 -0.01 -0.04 1.89 1.71 3dh3D1 ILE 189 HG12 -0.04 0.06 -0.04 -0.04 1.49 1.43 3dh3D1 ILE 189 HG13 -0.22 -0.07 0.02 -0.04 1.21 0.90 3dh3D1 ILE 189 HG23 0.13 0.02 -0.16 -0.04 0.93 0.88 3dh3D1 ILE 189 HD13 -0.30 0.03 -0.07 -0.04 0.88 0.50 3dh3D1 ARG 190 H -0.01 0.12 -0.23 -0.55 8.46 7.78 3dh3D1 ARG 190 HA 0.07 0.01 0.39 -0.75 4.34 4.05 3dh3D1 ARG 190 HB2 0.00 0.16 0.13 -0.04 1.90 2.15 3dh3D1 ARG 190 HB3 0.02 0.02 0.04 -0.04 1.80 1.84 3dh3D1 ARG 190 HG2 0.01 0.01 -0.00 -0.04 1.67 1.65 3dh3D1 ARG 190 HG3 -0.02 -0.10 -0.00 -0.04 1.67 1.51 3dh3D1 ARG 190 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 3dh3D1 ARG 190 HD3 0.00 0.06 -0.01 -0.04 3.22 3.23 3dh3D1 ARG 191 H 0.01 0.47 -0.27 -0.55 8.46 8.11 3dh3D1 ARG 191 HA 0.03 0.04 0.33 -0.75 4.34 3.98 3dh3D1 ARG 191 HB2 -0.01 0.12 0.04 -0.04 1.90 2.01 3dh3D1 ARG 191 HB3 -0.01 -0.03 -0.03 -0.04 1.80 1.69 3dh3D1 ARG 191 HG2 0.00 -0.03 -0.03 -0.04 1.67 1.57 3dh3D1 ARG 191 HG3 -0.00 0.04 -0.02 -0.04 1.67 1.65 3dh3D1 ARG 191 HD2 -0.02 0.11 -0.17 -0.04 3.22 3.11 3dh3D1 ARG 191 HD3 -0.01 -0.12 -0.06 -0.04 3.22 2.99 3dh3D1 MET 192 H 0.03 0.46 -0.11 -0.55 8.47 8.31 3dh3D1 MET 192 HA -0.04 0.04 0.30 -0.75 4.52 4.05 3dh3D1 MET 192 HB2 0.08 0.05 0.10 -0.04 2.15 2.34 3dh3D1 MET 192 HB3 0.07 0.01 -0.06 -0.04 2.03 2.01 3dh3D1 MET 192 HG2 -0.03 -0.03 -0.03 -0.04 2.63 2.50 3dh3D1 MET 192 HG3 -0.01 0.18 -0.05 -0.04 2.56 2.63 3dh3D1 MET 192 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.03 3dh3D1 CYS 193 H 0.16 0.52 -0.23 -0.55 8.50 8.40 3dh3D1 CYS 193 HA 0.51 -0.00 0.24 -0.75 4.58 4.58 3dh3D1 CYS 193 HB2 0.21 0.10 0.04 -0.04 2.97 3.29 3dh3D1 CYS 193 HB3 0.32 -0.07 -0.31 -0.04 2.97 2.87 3dh3D1 GLU 194 H 0.12 0.35 -0.24 -0.55 8.60 8.29 3dh3D1 GLU 194 HA 0.11 0.16 0.28 -0.75 4.29 4.08 3dh3D1 GLU 194 HB2 0.05 0.10 0.15 -0.04 2.09 2.35 3dh3D1 GLU 194 HB3 0.04 -0.06 0.00 -0.04 1.99 1.94 3dh3D1 GLU 194 HG2 0.06 -0.00 0.07 -0.04 2.34 2.43 3dh3D1 GLU 194 HG3 0.07 0.27 0.16 -0.04 2.34 2.79 3dh3D1 HIS 195 H 0.08 0.38 -0.42 -0.55 8.41 7.90 3dh3D1 HIS 195 HA -0.11 -0.02 0.35 -0.75 4.63 4.10 3dh3D1 HIS 195 HB2 -0.22 0.01 0.09 -0.04 3.26 3.10 3dh3D1 HIS 195 HB3 -0.60 0.22 0.10 -0.04 3.20 2.88 3dh3D1 HIS 195 HD2 -0.13 -0.01 0.07 -0.04 6.97 6.86 3dh3D1 HIS 195 HE1 -0.10 -0.02 -0.01 -0.04 7.75 7.58 3dh3D1 PHE 196 H 0.16 0.41 -0.38 -0.55 8.34 7.97 3dh3D1 PHE 196 HA 0.06 0.11 0.58 -0.75 4.62 4.62 3dh3D1 PHE 196 HB2 0.48 0.04 0.07 -0.04 3.15 3.70 3dh3D1 PHE 196 HB3 0.40 -0.11 0.14 -0.04 3.06 3.45 3dh3D1 PHE 196 HD2 0.19 -0.00 -0.09 -0.04 7.28 7.34 3dh3D1 PHE 196 HE2 0.05 -0.03 -0.16 -0.04 7.38 7.20 3dh3D1 PHE 196 HZ 0.04 0.19 -0.35 -0.04 7.32 7.16 3dh3D1 GLY 197 H 0.10 0.66 -0.46 -0.55 8.43 8.18 3dh3D1 GLY 197 HA2 0.03 0.03 0.30 -0.51 4.01 3.86 3dh3D1 GLY 197 HA3 0.01 -0.01 0.32 -0.51 4.01 3.82 3dh3D1 TYR 198 H 0.39 0.34 -0.52 -0.55 8.29 7.96 3dh3D1 TYR 198 HA -0.02 0.10 0.92 -0.75 4.56 4.81 3dh3D1 TYR 198 HB2 0.03 0.01 -0.09 -0.04 3.06 2.98 3dh3D1 TYR 198 HB3 0.00 -0.09 -0.09 -0.04 2.98 2.75 3dh3D1 TYR 198 HD2 -0.15 0.09 -0.16 -0.04 7.15 6.89 3dh3D1 TYR 198 HE2 -0.27 0.04 -0.40 -0.04 6.85 6.18 3dh3D1 GLU 199 H 0.13 0.06 0.16 -0.55 8.60 8.41 3dh3D1 GLU 199 HA 0.11 0.17 0.85 -0.75 4.29 4.66 3dh3D1 GLU 199 HB2 0.04 0.05 -0.15 -0.04 2.09 1.98 3dh3D1 GLU 199 HB3 0.04 -0.04 0.06 -0.04 1.99 2.00 3dh3D1 GLU 199 HG2 0.04 0.03 -0.00 -0.04 2.34 2.37 3dh3D1 GLU 199 HG3 0.03 0.01 -0.01 -0.04 2.34 2.34 3dh3D1 VAL 200 H 0.08 0.12 0.11 -0.55 8.24 8.01 3dh3D1 VAL 200 HA 0.10 0.14 0.46 -0.75 4.13 4.07 3dh3D1 VAL 200 HB 0.04 -0.04 0.06 -0.04 2.12 2.13 3dh3D1 VAL 200 HG13 0.00 0.00 -0.18 -0.04 0.97 0.75 3dh3D1 VAL 200 HG23 0.10 -0.01 -0.08 -0.04 0.95 0.92 3dh3D1 LYS 201 H 0.03 0.92 0.53 -0.55 8.42 9.35 3dh3D1 LYS 201 HA 0.00 0.17 0.95 -0.75 4.32 4.70 3dh3D1 LYS 201 HB2 0.00 0.02 -0.14 -0.04 1.87 1.71 3dh3D1 LYS 201 HB3 -0.02 -0.04 -0.04 -0.04 1.79 1.65 3dh3D1 LYS 201 HG2 0.01 0.02 -0.27 -0.04 1.46 1.18 3dh3D1 LYS 201 HG3 -0.04 0.02 -0.16 -0.04 1.46 1.24 3dh3D1 LYS 201 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.59 3dh3D1 LYS 201 HD3 -0.00 0.09 0.05 -0.04 1.68 1.78 3dh3D1 LYS 201 HE2 -0.00 -0.01 -0.13 -0.04 2.99 2.80 3dh3D1 LYS 201 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 3dh3D1 LYS 202 H -0.00 0.30 0.40 -0.55 8.42 8.56 3dh3D1 LYS 202 HA -0.01 0.23 0.64 -0.75 4.32 4.43 3dh3D1 LYS 202 HB2 -0.01 0.10 -0.10 -0.04 1.87 1.82 3dh3D1 LYS 202 HB3 -0.02 -0.10 0.06 -0.04 1.79 1.69 3dh3D1 LYS 202 HG2 -0.01 -0.03 -0.09 -0.04 1.46 1.28 3dh3D1 LYS 202 HG3 -0.01 0.07 0.08 -0.04 1.46 1.56 3dh3D1 LYS 202 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 3dh3D1 LYS 202 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.52 3dh3D1 LYS 202 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.85 3dh3D1 LYS 202 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.93 3dh3D1 LEU 203 H -0.01 0.31 0.09 -0.55 8.37 8.21 3dh3D1 LEU 203 HA -0.04 0.15 0.89 -0.75 4.35 4.59 3dh3D1 LEU 203 HB2 -0.04 0.05 -0.27 -0.04 1.64 1.33 3dh3D1 LEU 203 HB3 -0.03 -0.01 0.07 -0.04 1.64 1.64 3dh3D1 LEU 203 HG -0.07 -0.06 -0.06 -0.04 1.64 1.41 3dh3D1 LEU 203 HD13 -0.11 0.03 -0.15 -0.04 0.93 0.66 3dh3D1 LEU 203 HD23 -0.09 -0.02 -0.08 -0.04 0.89 0.66 3dh3D1 GLU 204 H 0.01 0.56 0.29 -0.55 8.60 8.92 3dh3D1 GLU 204 HA 0.03 0.54 1.12 -0.75 4.29 5.23 3dh3D1 GLU 204 HB2 0.00 -0.03 -0.10 -0.04 2.09 1.92 3dh3D1 GLU 204 HB3 0.00 0.01 0.16 -0.04 1.99 2.12 3dh3D1 GLU 204 HG2 -0.00 -0.03 -0.37 -0.04 2.34 1.90 3dh3D1 GLU 204 HG3 0.00 0.05 -0.09 -0.04 2.34 2.26 3dh3D1 ARG 205 H 0.05 0.61 0.54 -0.55 8.46 9.11 3dh3D1 ARG 205 HA -0.07 0.20 1.09 -0.75 4.34 4.80 3dh3D1 ARG 205 HB2 0.15 -0.03 0.09 -0.04 1.90 2.06 3dh3D1 ARG 205 HB3 -0.04 0.03 0.20 -0.04 1.80 1.96 3dh3D1 ARG 205 HG2 -0.23 -0.15 -0.15 -0.04 1.67 1.10 3dh3D1 ARG 205 HG3 -0.52 0.28 0.21 -0.04 1.67 1.60 3dh3D1 ARG 205 HD2 -0.37 0.01 -0.01 -0.04 3.22 2.81 3dh3D1 ARG 205 HD3 -0.40 -0.06 -0.05 -0.04 3.22 2.66 3dh3D1 THR 206 H -0.15 0.63 0.43 -0.55 8.28 8.65 3dh3D1 THR 206 HA -0.05 0.11 0.77 -0.75 4.39 4.47 3dh3D1 THR 206 HB -0.03 -0.04 0.09 -0.04 4.32 4.29 3dh3D1 THR 206 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.11 3dh3D1 ARG 207 H -0.19 0.27 0.19 -0.55 8.46 8.18 3dh3D1 ARG 207 HA -0.08 0.11 0.73 -0.75 4.34 4.35 3dh3D1 ARG 207 HB2 -0.05 0.06 -0.15 -0.04 1.90 1.72 3dh3D1 ARG 207 HB3 -0.09 -0.15 -0.03 -0.04 1.80 1.49 3dh3D1 ARG 207 HG2 -0.04 -0.04 -0.42 -0.04 1.67 1.13 3dh3D1 ARG 207 HG3 -0.02 0.21 -0.21 -0.04 1.67 1.61 3dh3D1 ARG 207 HD2 -0.01 0.15 -0.11 -0.04 3.22 3.21 3dh3D1 ARG 207 HD3 -0.02 -0.09 -0.12 -0.04 3.22 2.95 3dh3D1 ILE 208 H -0.10 0.54 0.15 -0.55 8.25 8.30 3dh3D1 ILE 208 HA -0.13 0.17 0.89 -0.75 4.18 4.35 3dh3D1 ILE 208 HB -0.43 -0.07 0.05 -0.04 1.89 1.40 3dh3D1 ILE 208 HG12 -0.26 0.06 0.01 -0.04 1.49 1.26 3dh3D1 ILE 208 HG13 -0.31 -0.10 -0.37 -0.04 1.21 0.39 3dh3D1 ILE 208 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.72 3dh3D1 ILE 208 HD13 -0.72 0.02 -0.20 -0.04 0.88 -0.06 3dh3D1 MET 209 H -0.01 0.82 0.25 -0.55 8.47 8.98 3dh3D1 MET 209 HA 0.05 0.04 0.40 -0.75 4.52 4.25 3dh3D1 MET 209 HB2 0.08 -0.04 -0.08 -0.04 2.15 2.07 3dh3D1 MET 209 HB3 0.05 0.03 0.20 -0.04 2.03 2.28 3dh3D1 MET 209 HG2 0.13 -0.01 0.11 -0.04 2.63 2.81 3dh3D1 MET 209 HG3 0.05 0.02 -0.06 -0.04 2.56 2.53 3dh3D1 MET 209 HE3 0.06 -0.03 -0.10 -0.04 2.10 1.99 3dh3D1 ASN 210 H 0.05 0.10 0.21 -0.55 8.53 8.34 3dh3D1 ASN 210 HA 0.03 0.12 0.43 -0.75 4.76 4.59 3dh3D1 ASN 210 HB2 0.03 -0.04 0.11 -0.04 2.88 2.94 3dh3D1 ASN 210 HB3 0.03 0.04 0.05 -0.04 2.79 2.86 3dh3D1 ASN 210 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 3dh3D1 ASN 210 HD22 0.03 -0.05 -0.05 -0.04 7.74 7.63 3dh3D1 VAL 211 H 0.11 0.64 -0.00 -0.55 8.24 8.43 3dh3D1 VAL 211 HA 0.07 0.13 0.91 -0.75 4.13 4.48 3dh3D1 VAL 211 HB 0.35 0.02 0.03 -0.04 2.12 2.49 3dh3D1 VAL 211 HG13 0.18 -0.01 -0.11 -0.04 0.97 1.00 3dh3D1 VAL 211 HG23 0.09 -0.03 -0.11 -0.04 0.95 0.86 3dh3D1 SER 212 H 0.05 0.21 0.18 -0.55 8.46 8.35 3dh3D1 SER 212 HA -0.02 0.10 0.91 -0.75 4.49 4.73 3dh3D1 SER 212 HB2 -0.01 0.22 0.25 -0.04 3.95 4.36 3dh3D1 SER 212 HB3 0.00 0.05 -0.19 -0.04 3.93 3.75 3dh3D1 LEU 213 H -0.02 0.51 0.13 -0.55 8.37 8.44 3dh3D1 LEU 213 HA 0.01 0.05 0.19 -0.75 4.35 3.85 3dh3D1 LEU 213 HB2 -0.02 0.02 0.24 -0.04 1.64 1.84 3dh3D1 LEU 213 HB3 0.00 -0.03 -0.09 -0.04 1.64 1.48 3dh3D1 LEU 213 HG -0.02 -0.03 0.13 -0.04 1.64 1.67 3dh3D1 LEU 213 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.89 3dh3D1 LEU 213 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 3dh3D1 SER 214 H 0.01 0.01 -0.46 -0.55 8.46 7.47 3dh3D1 SER 214 HA 0.01 -0.07 0.19 -0.75 4.49 3.86 3dh3D1 SER 214 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 3dh3D1 SER 214 HB3 0.01 0.04 0.02 -0.04 3.93 3.97 3dh3D1 GLY 215 H 0.01 0.06 0.08 -0.55 8.43 8.03 3dh3D1 GLY 215 HA2 0.01 -0.04 0.31 -0.51 4.01 3.78 3dh3D1 GLY 215 HA3 0.01 0.07 0.36 -0.51 4.01 3.94 3dh3D1 ILE 216 H 0.02 0.55 -0.29 -0.55 8.25 7.98 3dh3D1 ILE 216 HA 0.03 0.19 0.97 -0.75 4.18 4.61 3dh3D1 ILE 216 HB 0.05 -0.04 0.13 -0.04 1.89 1.99 3dh3D1 ILE 216 HG12 0.06 -0.03 -0.14 -0.04 1.49 1.33 3dh3D1 ILE 216 HG13 0.04 0.20 -0.22 -0.04 1.21 1.19 3dh3D1 ILE 216 HG23 0.08 -0.00 -0.20 -0.04 0.93 0.77 3dh3D1 ILE 216 HD13 0.09 -0.04 -0.16 -0.04 0.88 0.73 3dh3D1 PRO 217 HA 0.02 -0.06 0.25 -0.51 4.44 4.15 3dh3D1 PRO 217 HB2 0.02 0.15 -0.04 -0.04 2.28 2.36 3dh3D1 PRO 217 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 3dh3D1 PRO 217 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.02 3dh3D1 PRO 217 HG3 -0.01 0.02 0.03 -0.04 2.03 2.04 3dh3D1 PRO 217 HD2 0.00 0.09 0.16 -0.04 3.68 3.90 3dh3D1 PRO 217 HD3 0.00 0.26 -0.00 -0.04 3.65 3.87 3dh3D1 LEU 218 H 0.03 0.02 0.15 -0.55 8.37 8.02 3dh3D1 LEU 218 HA 0.05 0.03 0.42 -0.75 4.35 4.10 3dh3D1 LEU 218 HB2 0.03 -0.05 0.14 -0.04 1.64 1.72 3dh3D1 LEU 218 HB3 0.04 0.00 0.07 -0.04 1.64 1.72 3dh3D1 LEU 218 HG 0.05 0.09 -0.05 -0.04 1.64 1.69 3dh3D1 LEU 218 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 3dh3D1 LEU 218 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 3dh3D1 GLY 219 H 0.10 0.42 0.28 -0.55 8.43 8.69 3dh3D1 GLY 219 HA2 0.31 0.05 0.42 -0.51 4.01 4.28 3dh3D1 GLY 219 HA3 0.27 -0.01 0.42 -0.51 4.01 4.18 3dh3D1 GLU 220 H 0.15 0.26 -0.03 -0.55 8.60 8.44 3dh3D1 GLU 220 HA 0.09 0.18 0.89 -0.75 4.29 4.69 3dh3D1 GLU 220 HB2 0.04 0.16 -0.09 -0.04 2.09 2.16 3dh3D1 GLU 220 HB3 -0.05 -0.06 0.03 -0.04 1.99 1.87 3dh3D1 GLU 220 HG2 0.05 0.12 -0.56 -0.04 2.34 1.91 3dh3D1 GLU 220 HG3 0.00 -0.11 -0.16 -0.04 2.34 2.03 3dh3D1 TRP 221 H -0.24 0.25 0.21 -0.55 7.97 7.65 3dh3D1 TRP 221 HA 0.07 0.29 0.93 -0.75 4.62 5.15 3dh3D1 TRP 221 HB2 0.08 -0.04 -0.13 -0.04 3.23 3.10 3dh3D1 TRP 221 HB3 0.10 -0.02 -0.27 -0.04 3.23 3.00 3dh3D1 TRP 221 HD1 0.11 0.05 -0.15 -0.04 7.22 7.20 3dh3D1 TRP 221 HE1 0.02 0.30 0.06 -0.04 10.20 10.54 3dh3D1 TRP 221 HE3 0.08 -0.01 -0.50 -0.04 7.59 7.11 3dh3D1 TRP 221 HZ2 -0.02 0.15 -0.06 -0.04 7.44 7.47 3dh3D1 TRP 221 HZ3 0.11 -0.10 -0.15 -0.04 7.13 6.96 3dh3D1 TRP 221 HH2 -0.04 -0.05 -0.04 -0.04 7.19 7.01 3dh3D1 ARG 222 H 0.41 0.50 0.34 -0.55 8.46 9.17 3dh3D1 ARG 222 HA 0.12 0.11 0.76 -0.75 4.34 4.58 3dh3D1 ARG 222 HB2 0.08 0.09 0.08 -0.04 1.90 2.10 3dh3D1 ARG 222 HB3 -0.01 0.06 0.01 -0.04 1.80 1.82 3dh3D1 ARG 222 HG2 0.08 -0.00 -0.23 -0.04 1.67 1.47 3dh3D1 ARG 222 HG3 0.15 -0.03 0.04 -0.04 1.67 1.79 3dh3D1 ARG 222 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.15 3dh3D1 ARG 222 HD3 0.05 0.06 -0.09 -0.04 3.22 3.20 3dh3D1 ASP 223 H 0.19 0.12 0.15 -0.55 8.40 8.31 3dh3D1 ASP 223 HA 0.17 0.11 0.60 -0.75 4.63 4.75 3dh3D1 ASP 223 HB2 0.11 -0.02 0.04 -0.04 2.71 2.79 3dh3D1 ASP 223 HB3 0.09 0.08 0.08 -0.04 2.70 2.92 3dh3D1 LEU 224 H 0.05 0.33 0.24 -0.55 8.37 8.44 3dh3D1 LEU 224 HA 0.05 0.08 0.64 -0.75 4.35 4.37 3dh3D1 LEU 224 HB2 -0.02 -0.00 0.09 -0.04 1.64 1.67 3dh3D1 LEU 224 HB3 -0.01 -0.07 -0.10 -0.04 1.64 1.42 3dh3D1 LEU 224 HG -0.08 0.18 -0.04 -0.04 1.64 1.65 3dh3D1 LEU 224 HD13 -0.34 -0.01 -0.14 -0.04 0.93 0.40 3dh3D1 LEU 224 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.79 3dh3D1 THR 225 H 0.04 0.15 0.16 -0.55 8.28 8.08 3dh3D1 THR 225 HA 0.03 0.14 0.48 -0.75 4.39 4.28 3dh3D1 THR 225 HB 0.02 0.02 0.12 -0.04 4.32 4.44 3dh3D1 THR 225 HG23 0.03 0.05 0.10 -0.04 1.22 1.36 3dh3D1 ASP 226 H 0.02 0.21 0.16 -0.55 8.40 8.25 3dh3D1 ASP 226 HA 0.02 0.11 0.26 -0.75 4.63 4.27 3dh3D1 ASP 226 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 3dh3D1 ASP 226 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 3dh3D1 ASP 227 H 0.02 0.04 -0.42 -0.55 8.40 7.50 3dh3D1 ASP 227 HA 0.02 0.11 0.49 -0.75 4.63 4.50 3dh3D1 ASP 227 HB2 0.02 -0.08 0.11 -0.04 2.71 2.72 3dh3D1 ASP 227 HB3 0.02 0.08 -0.00 -0.04 2.70 2.76 3dh3D1 GLU 228 H 0.02 0.09 0.01 -0.55 8.60 8.17 3dh3D1 GLU 228 HA 0.02 0.06 0.34 -0.75 4.29 3.95 3dh3D1 GLU 228 HB2 0.02 0.05 0.04 -0.04 2.09 2.16 3dh3D1 GLU 228 HB3 0.01 0.02 -0.05 -0.04 1.99 1.93 3dh3D1 GLU 228 HG2 0.03 0.10 0.07 -0.04 2.34 2.50 3dh3D1 GLU 228 HG3 0.03 -0.09 0.14 -0.04 2.34 2.37 3dh3D1 LEU 229 H 0.03 0.60 -0.54 -0.55 8.37 7.91 3dh3D1 LEU 229 HA 0.02 -0.00 0.26 -0.75 4.35 3.88 3dh3D1 LEU 229 HB2 0.04 0.06 -0.31 -0.04 1.64 1.39 3dh3D1 LEU 229 HB3 0.06 0.09 -0.01 -0.04 1.64 1.73 3dh3D1 LEU 229 HG 0.10 0.00 -0.09 -0.04 1.64 1.62 3dh3D1 LEU 229 HD13 0.19 -0.02 0.02 -0.04 0.93 1.08 3dh3D1 LEU 229 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 3dh3D1 ILE 230 H 0.05 0.69 -0.05 -0.55 8.25 8.39 3dh3D1 ILE 230 HA 0.10 -0.00 0.46 -0.75 4.18 3.98 3dh3D1 ILE 230 HB 0.03 0.04 0.29 -0.04 1.89 2.21 3dh3D1 ILE 230 HG12 0.01 -0.06 0.05 -0.04 1.49 1.45 3dh3D1 ILE 230 HG13 0.03 0.07 0.16 -0.04 1.21 1.42 3dh3D1 ILE 230 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 3dh3D1 ILE 230 HD13 0.01 -0.05 -0.07 -0.04 0.88 0.73 3dh3D1 ASP 231 H 0.04 0.87 0.09 -0.55 8.40 8.85 3dh3D1 ASP 231 HA 0.03 -0.01 0.34 -0.75 4.63 4.24 3dh3D1 ASP 231 HB2 0.02 0.08 0.11 -0.04 2.71 2.87 3dh3D1 ASP 231 HB3 0.02 -0.03 -0.05 -0.04 2.70 2.60 3dh3D1 LEU 232 H 0.01 0.64 -0.41 -0.55 8.37 8.06 3dh3D1 LEU 232 HA -0.07 -0.02 0.38 -0.75 4.35 3.89 3dh3D1 LEU 232 HB2 -0.12 0.01 0.07 -0.04 1.64 1.56 3dh3D1 LEU 232 HB3 -0.17 0.10 0.14 -0.04 1.64 1.66 3dh3D1 LEU 232 HG -0.24 -0.01 -0.06 -0.04 1.64 1.29 3dh3D1 LEU 232 HD13 -0.33 -0.03 -0.07 -0.04 0.93 0.46 3dh3D1 LEU 232 HD23 -0.59 -0.01 -0.20 -0.04 0.89 0.05 3dh3D1 PHE 233 H 0.11 0.51 -0.01 -0.55 8.34 8.40 3dh3D1 PHE 233 HA -0.06 -0.05 0.31 -0.75 4.62 4.06 3dh3D1 PHE 233 HB2 -0.03 0.15 0.24 -0.04 3.15 3.47 3dh3D1 PHE 233 HB3 -0.02 -0.03 0.00 -0.04 3.06 2.97 3dh3D1 PHE 233 HD2 -0.05 0.18 0.07 -0.04 7.28 7.44 3dh3D1 PHE 233 HE2 -0.08 -0.05 -0.02 -0.04 7.38 7.19 3dh3D1 PHE 233 HZ -0.09 -0.07 -0.01 -0.04 7.32 7.12 3dh3D1 LYS 234 H 0.10 0.50 -0.39 -0.55 8.42 8.08 3dh3D1 LYS 234 HA 0.07 0.04 0.44 -0.75 4.32 4.13 3dh3D1 LYS 234 HB2 0.04 0.14 0.07 -0.04 1.87 2.08 3dh3D1 LYS 234 HB3 0.04 -0.06 0.02 -0.04 1.79 1.75 3dh3D1 LYS 234 HG2 0.08 0.12 -0.01 -0.04 1.46 1.61 3dh3D1 LYS 234 HG3 0.05 -0.12 -0.22 -0.04 1.46 1.13 3dh3D1 LYS 234 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 3dh3D1 LYS 234 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 3dh3D1 LYS 234 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.89 3dh3D1 LYS 234 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.88 3dh3D1 LEU 235 H 0.02 0.42 -0.14 -0.55 8.37 8.12 3dh3D1 LEU 235 HA 0.07 -0.01 0.40 -0.75 4.35 4.05 3dh3D1 LEU 235 HB2 -0.02 0.15 0.21 -0.04 1.64 1.95 3dh3D1 LEU 235 HB3 0.12 -0.06 0.19 -0.04 1.64 1.85 3dh3D1 LEU 235 HG 0.03 0.17 0.11 -0.04 1.64 1.91 3dh3D1 LEU 235 HD13 0.04 -0.05 0.02 -0.04 0.93 0.90 3dh3D1 LEU 235 HD23 0.06 -0.01 0.04 -0.04 0.89 0.94 3dh3D1 ILE 236 H 0.04 0.18 -1.38 -0.55 8.25 6.54 3dh3D1 ILE 236 HA 0.08 0.13 1.05 -0.75 4.18 4.68 3dh3D1 ILE 236 HB 0.00 0.18 0.08 -0.04 1.89 2.11 3dh3D1 ILE 236 HG12 -0.17 0.07 -0.31 -0.04 1.49 1.04 3dh3D1 ILE 236 HG13 -0.14 0.28 -0.29 -0.04 1.21 1.01 3dh3D1 ILE 236 HG23 -0.01 -0.05 -0.06 -0.04 0.93 0.77 3dh3D1 ILE 236 HD13 -0.34 -0.06 -0.13 -0.04 0.88 0.31 3dh3D1 GLU 237 H 0.07 0.18 -0.08 -0.55 8.60 8.23 3dh3D1 GLU 237 HA 0.04 -0.02 0.25 -0.75 4.29 3.81 3dh3D1 GLU 237 HB2 0.03 -0.06 0.23 -0.04 2.09 2.26 3dh3D1 GLU 237 HB3 0.04 0.09 0.38 -0.04 1.99 2.46 3dh3D1 GLU 237 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.29 3dh3D1 GLU 237 HG3 0.05 -0.01 -0.70 -0.04 2.34 1.63 3dh3D1 ASN 238 H 0.05 0.06 0.08 -0.55 8.53 8.17 3dh3D1 ASN 238 HA 0.05 0.24 0.72 -0.75 4.76 5.01 3dh3D1 ASN 238 HB2 0.08 -0.09 0.15 -0.04 2.88 2.98 3dh3D1 ASN 238 HB3 0.13 0.09 0.25 -0.04 2.79 3.21 3dh3D1 ASN 238 HD21 0.21 0.35 0.06 -0.04 7.03 7.61 3dh3D1 ASN 238 HD22 0.08 0.08 -0.07 -0.04 7.74 7.79 3dh3D1 SER 239 H 0.05 0.31 0.15 -0.55 8.46 8.42 3dh3D1 SER 239 HA 0.03 0.04 0.65 -0.75 4.49 4.45 3dh3D1 SER 239 HB2 0.02 0.16 -0.09 -0.04 3.95 3.99 3dh3D1 SER 239 HB3 0.02 0.05 -0.08 -0.04 3.93 3.88 3dh3D1 SER 240 H 0.02 0.17 0.12 -0.55 8.46 8.23 3dh3D1 SER 240 HA 0.01 0.09 0.44 -0.75 4.49 4.28 3dh3D1 SER 240 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 3dh3D1 SER 240 HB3 0.01 -0.04 0.11 -0.04 3.93 3.97 3dh3D1 SER 241 H 0.02 0.09 -0.20 -0.55 8.46 7.82 3dh3D1 SER 241 HA 0.01 0.08 0.61 -0.75 4.49 4.43 3dh3D1 SER 241 HB2 0.01 0.07 0.05 -0.04 3.95 4.04 3dh3D1 SER 241 HB3 0.01 0.00 -0.00 -0.04 3.93 3.90 3dh3D1 GLU 242 H 0.00 0.10 0.07 -0.55 8.60 8.22 3dh3D1 GLU 242 HA 0.01 0.10 0.04 -0.75 4.29 3.68 3dh3D1 GLU 242 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 3dh3D1 GLU 242 HB3 0.00 0.03 0.06 -0.04 1.99 2.05 3dh3D1 GLU 242 HG2 -0.00 0.02 0.04 -0.04 2.34 2.36 3dh3D1 GLU 242 HG3 0.00 0.03 0.06 -0.04 2.34 2.39