============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 4 1.040 -2.506 17.578 -5.269 -99.200 -91.000 TRP6 4 1.020 -1.682 15.585 -6.216 -99.200 -91.000 HIS 37 0.900 -4.861 -0.143 -13.158 -99.200 -91.000 PHE 56 1.000 -2.473 -4.787 -0.540 -99.200 -91.000 TYR 88 0.840 7.225 7.760 2.316 -99.200 -91.000 TYR 90 0.840 7.020 -0.221 -8.022 -99.200 -91.000 TYR 98 0.840 11.979 2.509 -19.985 -99.200 -91.000 HIS 102 0.900 17.331 9.014 -3.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2dA3 MET 33 HA 0.03 -0.10 0.18 -0.75 4.52 3.87 2f2dA3 MET 33 HB2 0.02 -0.00 0.04 -0.04 2.15 2.17 2f2dA3 MET 33 HB3 0.03 0.00 -0.08 -0.04 2.03 1.94 2f2dA3 MET 33 HG2 0.02 -0.00 0.02 -0.04 2.63 2.62 2f2dA3 MET 33 HG3 0.01 -0.00 0.03 -0.04 2.56 2.56 2f2dA3 MET 33 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 2f2dA3 ARG 34 H 0.04 0.05 -0.02 -0.55 8.46 7.98 2f2dA3 ARG 34 HA 0.03 0.18 0.71 -0.75 4.34 4.51 2f2dA3 ARG 34 HB2 0.02 0.10 -0.11 -0.04 1.90 1.86 2f2dA3 ARG 34 HB3 0.02 -0.07 0.08 -0.04 1.80 1.78 2f2dA3 ARG 34 HG2 0.01 -0.01 -0.14 -0.04 1.67 1.48 2f2dA3 ARG 34 HG3 0.01 0.02 0.00 -0.04 1.67 1.66 2f2dA3 ARG 34 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 2f2dA3 ARG 34 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 2f2dA3 GLU 35 H 0.05 0.14 0.02 -0.55 8.60 8.27 2f2dA3 GLU 35 HA 0.17 0.13 0.81 -0.75 4.29 4.64 2f2dA3 GLU 35 HB2 -0.13 0.01 -0.03 -0.04 2.09 1.91 2f2dA3 GLU 35 HB3 -0.01 0.10 -0.26 -0.04 1.99 1.78 2f2dA3 GLU 35 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 2f2dA3 GLU 35 HG3 -0.07 -0.01 0.01 -0.04 2.34 2.22 2f2dA3 TRP 36 H 0.40 0.16 0.03 -0.55 7.97 8.01 2f2dA3 TRP 36 HA -0.01 0.05 0.25 -0.75 4.62 4.16 2f2dA3 TRP 36 HB2 -0.01 0.12 -0.25 -0.04 3.23 3.05 2f2dA3 TRP 36 HB3 -0.01 0.01 -0.16 -0.04 3.23 3.03 2f2dA3 TRP 36 HD1 -0.00 -0.03 -0.01 -0.04 7.22 7.13 2f2dA3 TRP 36 HE1 -0.00 0.02 -0.03 -0.04 10.20 10.15 2f2dA3 TRP 36 HE3 -0.01 0.01 -0.27 -0.04 7.59 7.27 2f2dA3 TRP 36 HZ2 -0.00 0.00 -0.04 -0.04 7.44 7.36 2f2dA3 TRP 36 HZ3 -0.01 0.09 0.02 -0.04 7.13 7.18 2f2dA3 TRP 36 HH2 -0.00 -0.04 -0.07 -0.04 7.19 7.04 2f2dA3 LEU 37 H 0.29 0.14 0.05 -0.55 8.37 8.31 2f2dA3 LEU 37 HA 0.07 0.10 0.74 -0.75 4.35 4.51 2f2dA3 LEU 37 HB2 0.04 -0.01 -0.08 -0.04 1.64 1.55 2f2dA3 LEU 37 HB3 0.05 0.09 0.15 -0.04 1.64 1.89 2f2dA3 LEU 37 HG 0.02 0.00 0.05 -0.04 1.64 1.68 2f2dA3 LEU 37 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 2f2dA3 LEU 37 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.68 2f2dA3 ASP 38 H 0.04 0.18 0.08 -0.55 8.40 8.15 2f2dA3 ASP 38 HA 0.02 0.07 0.60 -0.75 4.63 4.56 2f2dA3 ASP 38 HB2 0.01 0.05 0.19 -0.04 2.71 2.91 2f2dA3 ASP 38 HB3 0.00 -0.11 0.06 -0.04 2.70 2.62 2f2dA3 ILE 39 H -0.01 0.36 0.34 -0.55 8.25 8.40 2f2dA3 ILE 39 HA -0.01 0.20 0.71 -0.75 4.18 4.33 2f2dA3 ILE 39 HB -0.02 0.02 0.11 -0.04 1.89 1.97 2f2dA3 ILE 39 HG12 0.01 -0.11 -0.04 -0.04 1.49 1.31 2f2dA3 ILE 39 HG13 -0.05 0.03 -0.19 -0.04 1.21 0.96 2f2dA3 ILE 39 HG23 0.01 0.03 -0.10 -0.04 0.93 0.83 2f2dA3 ILE 39 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.75 2f2dA3 LEU 40 H -0.02 0.10 -0.44 -0.55 8.37 7.46 2f2dA3 LEU 40 HA -0.02 0.10 0.28 -0.75 4.35 3.96 2f2dA3 LEU 40 HB2 -0.13 0.14 -0.18 -0.04 1.64 1.42 2f2dA3 LEU 40 HB3 -0.06 -0.21 -0.11 -0.04 1.64 1.22 2f2dA3 LEU 40 HG -0.04 0.12 0.18 -0.04 1.64 1.86 2f2dA3 LEU 40 HD13 -0.12 -0.01 0.04 -0.04 0.93 0.80 2f2dA3 LEU 40 HD23 0.02 -0.05 0.03 -0.04 0.89 0.85 2f2dA3 GLY 41 H -0.03 0.19 -0.06 -0.55 8.43 7.98 2f2dA3 GLY 41 HA2 -0.01 0.06 0.33 -0.51 4.01 3.89 2f2dA3 GLY 41 HA3 -0.00 0.19 0.78 -0.51 4.01 4.47 2f2dA3 ASN 42 H 0.01 0.23 -0.02 -0.55 8.53 8.20 2f2dA3 ASN 42 HA 0.01 0.16 0.63 -0.75 4.76 4.80 2f2dA3 ASN 42 HB2 0.02 0.03 0.06 -0.04 2.88 2.95 2f2dA3 ASN 42 HB3 0.01 0.03 0.08 -0.04 2.79 2.87 2f2dA3 ASN 42 HD21 0.04 -0.01 -0.20 -0.04 7.03 6.82 2f2dA3 ASN 42 HD22 0.04 0.03 -0.07 -0.04 7.74 7.70 2f2dA3 GLY 43 H 0.01 0.08 -0.23 -0.55 8.43 7.75 2f2dA3 GLY 43 HA2 0.12 0.13 0.30 -0.51 4.01 4.05 2f2dA3 GLY 43 HA3 0.12 0.05 0.26 -0.51 4.01 3.93 2f2dA3 LEU 44 H 0.04 0.43 0.11 -0.55 8.37 8.41 2f2dA3 LEU 44 HA -0.02 0.07 0.28 -0.75 4.35 3.92 2f2dA3 LEU 44 HB2 0.22 -0.08 0.08 -0.04 1.64 1.82 2f2dA3 LEU 44 HB3 0.05 -0.00 0.11 -0.04 1.64 1.76 2f2dA3 LEU 44 HG 0.04 0.10 0.12 -0.04 1.64 1.86 2f2dA3 LEU 44 HD13 0.10 -0.01 0.04 -0.04 0.93 1.03 2f2dA3 LEU 44 HD23 0.04 0.01 0.03 -0.04 0.89 0.92 2f2dA3 LEU 45 H -0.12 0.12 -0.11 -0.55 8.37 7.71 2f2dA3 LEU 45 HA -0.16 0.11 0.72 -0.75 4.35 4.27 2f2dA3 LEU 45 HB2 -0.84 0.08 -0.18 -0.04 1.64 0.67 2f2dA3 LEU 45 HB3 -0.32 0.03 -0.03 -0.04 1.64 1.28 2f2dA3 LEU 45 HG -0.13 -0.00 -0.13 -0.04 1.64 1.33 2f2dA3 LEU 45 HD13 -0.16 -0.04 -0.00 -0.04 0.93 0.68 2f2dA3 LEU 45 HD23 -0.23 0.06 -0.00 -0.04 0.89 0.67 2f2dA3 ARG 46 H -0.03 0.30 0.09 -0.55 8.46 8.28 2f2dA3 ARG 46 HA 0.05 0.16 0.92 -0.75 4.34 4.73 2f2dA3 ARG 46 HB2 -0.05 -0.03 -0.32 -0.04 1.90 1.46 2f2dA3 ARG 46 HB3 -0.08 0.05 0.08 -0.04 1.80 1.80 2f2dA3 ARG 46 HG2 0.14 -0.05 -0.19 -0.04 1.67 1.52 2f2dA3 ARG 46 HG3 0.11 0.04 -0.15 -0.04 1.67 1.63 2f2dA3 ARG 46 HD2 -0.32 -0.04 -0.09 -0.04 3.22 2.73 2f2dA3 ARG 46 HD3 -0.16 0.12 -0.16 -0.04 3.22 2.98 2f2dA3 LYS 47 H 0.13 0.48 0.30 -0.55 8.42 8.78 2f2dA3 LYS 47 HA 0.24 0.26 1.05 -0.75 4.32 5.12 2f2dA3 LYS 47 HB2 0.05 0.05 -0.14 -0.04 1.87 1.79 2f2dA3 LYS 47 HB3 0.06 -0.10 -0.12 -0.04 1.79 1.60 2f2dA3 LYS 47 HG2 0.02 0.02 -0.09 -0.04 1.46 1.37 2f2dA3 LYS 47 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.41 2f2dA3 LYS 47 HD2 -0.02 -0.11 -0.54 -0.04 1.69 0.99 2f2dA3 LYS 47 HD3 -0.02 0.17 -0.32 -0.04 1.68 1.47 2f2dA3 LYS 47 HE2 -0.00 0.01 -0.15 -0.04 2.99 2.81 2f2dA3 LYS 47 HE3 -0.00 0.02 -0.13 -0.04 2.99 2.84 2f2dA3 LYS 48 H -0.11 0.58 0.28 -0.55 8.42 8.61 2f2dA3 LYS 48 HA -0.33 0.07 0.66 -0.75 4.32 3.97 2f2dA3 LYS 48 HB2 -0.52 -0.05 0.21 -0.04 1.87 1.46 2f2dA3 LYS 48 HB3 -0.40 0.02 -0.17 -0.04 1.79 1.19 2f2dA3 LYS 48 HG2 -2.30 -0.03 0.02 -0.04 1.46 -0.89 2f2dA3 LYS 48 HG3 -1.36 0.00 0.03 -0.04 1.46 0.09 2f2dA3 LYS 48 HD2 -0.47 0.06 -0.05 -0.04 1.69 1.19 2f2dA3 LYS 48 HD3 -0.57 0.01 0.01 -0.04 1.68 1.09 2f2dA3 LYS 48 HE2 -0.39 0.04 -0.01 -0.04 2.99 2.59 2f2dA3 LYS 48 HE3 -1.26 -0.05 -0.01 -0.04 2.99 1.63 2f2dA3 THR 49 H -0.16 0.18 0.02 -0.55 8.28 7.77 2f2dA3 THR 49 HA -0.07 0.21 0.81 -0.75 4.39 4.58 2f2dA3 THR 49 HB -0.06 -0.01 0.14 -0.04 4.32 4.34 2f2dA3 THR 49 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.03 2f2dA3 LEU 50 H -0.10 0.35 -0.02 -0.55 8.37 8.05 2f2dA3 LEU 50 HA -0.14 0.01 0.19 -0.75 4.35 3.67 2f2dA3 LEU 50 HB2 -0.12 -0.17 -0.08 -0.04 1.64 1.24 2f2dA3 LEU 50 HB3 -0.07 -0.02 -0.10 -0.04 1.64 1.41 2f2dA3 LEU 50 HG -0.07 0.06 -0.13 -0.04 1.64 1.46 2f2dA3 LEU 50 HD13 -0.14 -0.01 -0.04 -0.04 0.93 0.70 2f2dA3 LEU 50 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 2f2dA3 VAL 51 H -0.04 0.19 0.09 -0.55 8.24 7.93 2f2dA3 VAL 51 HA -0.04 0.22 0.62 -0.75 4.13 4.19 2f2dA3 VAL 51 HB -0.02 0.12 0.07 -0.04 2.12 2.25 2f2dA3 VAL 51 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.88 2f2dA3 VAL 51 HG23 -0.01 -0.03 0.03 -0.04 0.95 0.90 2f2dA3 PRO 52 HA -0.02 0.02 0.35 -0.51 4.44 4.27 2f2dA3 PRO 52 HB2 -0.02 0.10 0.04 -0.04 2.28 2.36 2f2dA3 PRO 52 HB3 -0.03 -0.00 0.05 -0.04 2.02 2.00 2f2dA3 PRO 52 HG2 -0.02 0.06 -0.01 -0.04 2.03 2.02 2f2dA3 PRO 52 HG3 -0.02 0.01 0.03 -0.04 2.03 2.00 2f2dA3 PRO 52 HD2 -0.02 0.06 0.16 -0.04 3.68 3.83 2f2dA3 PRO 52 HD3 -0.03 0.20 0.04 -0.04 3.65 3.81 2f2dA3 GLY 53 H -0.01 -0.00 0.09 -0.55 8.43 7.95 2f2dA3 GLY 53 HA2 -0.01 0.28 0.18 -0.51 4.01 3.95 2f2dA3 GLY 53 HA3 -0.01 -0.06 0.15 -0.51 4.01 3.58 2f2dA3 PRO 54 HA -0.01 0.08 0.31 -0.51 4.44 4.31 2f2dA3 PRO 54 HB2 -0.00 0.01 0.03 -0.04 2.28 2.27 2f2dA3 PRO 54 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 2f2dA3 PRO 54 HG2 -0.00 -0.10 0.04 -0.04 2.03 1.93 2f2dA3 PRO 54 HG3 -0.00 0.04 0.12 -0.04 2.03 2.15 2f2dA3 PRO 54 HD2 -0.00 0.08 0.09 -0.04 3.68 3.81 2f2dA3 PRO 54 HD3 -0.00 0.29 0.21 -0.04 3.65 4.10 2f2dA3 PRO 55 HA -0.01 0.05 0.31 -0.51 4.44 4.28 2f2dA3 PRO 55 HB2 -0.00 0.01 0.07 -0.04 2.28 2.31 2f2dA3 PRO 55 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 2f2dA3 PRO 55 HG2 -0.00 0.01 0.14 -0.04 2.03 2.14 2f2dA3 PRO 55 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 2f2dA3 PRO 55 HD2 -0.00 0.08 0.19 -0.04 3.68 3.90 2f2dA3 PRO 55 HD3 -0.01 0.15 0.16 -0.04 3.65 3.92 2f2dA3 GLY 56 H -0.00 0.21 0.13 -0.55 8.43 8.22 2f2dA3 GLY 56 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.83 2f2dA3 GLY 56 HA3 -0.00 0.07 0.70 -0.51 4.01 4.27 2f2dA3 SER 57 H -0.00 0.13 -0.18 -0.55 8.46 7.86 2f2dA3 SER 57 HA -0.01 -0.02 0.34 -0.75 4.49 4.05 2f2dA3 SER 57 HB2 -0.00 -0.12 0.03 -0.04 3.95 3.81 2f2dA3 SER 57 HB3 -0.01 0.12 -0.08 -0.04 3.93 3.93 2f2dA3 SER 58 H -0.01 0.07 0.05 -0.55 8.46 8.02 2f2dA3 SER 58 HA -0.01 0.09 0.41 -0.75 4.49 4.23 2f2dA3 SER 58 HB2 -0.01 0.04 -0.04 -0.04 3.95 3.90 2f2dA3 SER 58 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.88 2f2dA3 ARG 59 H -0.01 0.12 0.18 -0.55 8.46 8.20 2f2dA3 ARG 59 HA -0.01 0.11 0.41 -0.75 4.34 4.10 2f2dA3 ARG 59 HB2 -0.00 -0.09 0.13 -0.04 1.90 1.90 2f2dA3 ARG 59 HB3 -0.00 0.10 -0.00 -0.04 1.80 1.85 2f2dA3 ARG 59 HG2 -0.00 0.03 -0.10 -0.04 1.67 1.55 2f2dA3 ARG 59 HG3 -0.00 0.06 0.03 -0.04 1.67 1.72 2f2dA3 ARG 59 HD2 -0.00 -0.09 0.00 -0.04 3.22 3.08 2f2dA3 ARG 59 HD3 -0.00 0.24 -0.01 -0.04 3.22 3.41 2f2dA3 PRO 60 HA -0.02 -0.01 0.20 -0.51 4.44 4.10 2f2dA3 PRO 60 HB2 -0.04 0.06 -0.11 -0.04 2.28 2.15 2f2dA3 PRO 60 HB3 -0.03 -0.00 -0.02 -0.04 2.02 1.93 2f2dA3 PRO 60 HG2 -0.04 0.02 -0.01 -0.04 2.03 1.97 2f2dA3 PRO 60 HG3 -0.04 -0.01 0.01 -0.04 2.03 1.95 2f2dA3 PRO 60 HD2 -0.02 0.17 0.17 -0.04 3.68 3.96 2f2dA3 PRO 60 HD3 -0.02 0.21 0.23 -0.04 3.65 4.03 2f2dA3 VAL 61 H -0.02 0.05 0.08 -0.55 8.24 7.81 2f2dA3 VAL 61 HA -0.01 0.11 0.54 -0.75 4.13 4.02 2f2dA3 VAL 61 HB -0.01 0.01 0.05 -0.04 2.12 2.12 2f2dA3 VAL 61 HG13 -0.01 0.01 0.01 -0.04 0.97 0.94 2f2dA3 VAL 61 HG23 -0.01 0.00 -0.08 -0.04 0.95 0.83 2f2dA3 LYS 62 H -0.01 0.08 0.11 -0.55 8.42 8.05 2f2dA3 LYS 62 HA -0.01 0.01 0.27 -0.75 4.32 3.83 2f2dA3 LYS 62 HB2 0.00 -0.02 0.13 -0.04 1.87 1.94 2f2dA3 LYS 62 HB3 0.00 -0.04 0.17 -0.04 1.79 1.88 2f2dA3 LYS 62 HG2 0.01 0.07 -0.02 -0.04 1.46 1.47 2f2dA3 LYS 62 HG3 0.01 0.06 0.04 -0.04 1.46 1.53 2f2dA3 LYS 62 HD2 0.01 -0.05 0.04 -0.04 1.69 1.66 2f2dA3 LYS 62 HD3 0.01 -0.06 0.04 -0.04 1.68 1.62 2f2dA3 LYS 62 HE2 0.02 0.09 0.09 -0.04 2.99 3.15 2f2dA3 LYS 62 HE3 0.03 -0.02 0.14 -0.04 2.99 3.09 2f2dA3 GLY 63 H -0.03 0.11 0.27 -0.55 8.43 8.24 2f2dA3 GLY 63 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.79 2f2dA3 GLY 63 HA3 -0.01 0.13 0.78 -0.51 4.01 4.40 2f2dA3 GLN 64 H -0.06 -0.00 0.28 -0.55 8.47 8.14 2f2dA3 GLN 64 HA -0.04 0.06 0.65 -0.75 4.36 4.27 2f2dA3 GLN 64 HB2 -0.06 0.01 -0.07 -0.04 2.15 1.98 2f2dA3 GLN 64 HB3 -0.06 0.17 -0.13 -0.04 2.02 1.96 2f2dA3 GLN 64 HG2 -0.03 -0.07 0.03 -0.04 2.40 2.29 2f2dA3 GLN 64 HG3 -0.03 0.14 -0.35 -0.04 2.39 2.12 2f2dA3 GLN 64 HE21 -0.03 -0.01 -0.49 -0.04 6.97 6.41 2f2dA3 GLN 64 HE22 -0.02 0.00 -0.18 -0.04 7.69 7.45 2f2dA3 VAL 65 H -0.05 0.23 0.12 -0.55 8.24 7.99 2f2dA3 VAL 65 HA -0.10 0.04 0.40 -0.75 4.13 3.72 2f2dA3 VAL 65 HB -0.04 0.23 0.08 -0.04 2.12 2.35 2f2dA3 VAL 65 HG13 -0.02 -0.03 -0.11 -0.04 0.97 0.77 2f2dA3 VAL 65 HG23 -0.02 -0.03 -0.09 -0.04 0.95 0.76 2f2dA3 VAL 66 H -0.28 0.61 0.45 -0.55 8.24 8.47 2f2dA3 VAL 66 HA -0.13 0.20 0.98 -0.75 4.13 4.43 2f2dA3 VAL 66 HB -0.21 0.04 0.03 -0.04 2.12 1.94 2f2dA3 VAL 66 HG13 -0.14 -0.01 -0.13 -0.04 0.97 0.65 2f2dA3 VAL 66 HG23 -0.82 0.00 0.05 -0.04 0.95 0.13 2f2dA3 THR 67 H -0.05 0.57 0.37 -0.55 8.28 8.62 2f2dA3 THR 67 HA 0.08 0.23 0.85 -0.75 4.39 4.80 2f2dA3 THR 67 HB 0.02 -0.11 0.13 -0.04 4.32 4.33 2f2dA3 THR 67 HG23 0.06 0.01 -0.11 -0.04 1.22 1.14 2f2dA3 VAL 68 H 0.16 0.43 0.31 -0.55 8.24 8.59 2f2dA3 VAL 68 HA 0.10 0.12 1.00 -0.75 4.13 4.59 2f2dA3 VAL 68 HB 0.10 -0.01 -0.13 -0.04 2.12 2.04 2f2dA3 VAL 68 HG13 0.20 0.01 -0.22 -0.04 0.97 0.91 2f2dA3 VAL 68 HG23 0.16 0.01 0.01 -0.04 0.95 1.09 2f2dA3 HIS 69 H 0.14 0.55 0.33 -0.55 8.41 8.89 2f2dA3 HIS 69 HA 0.04 0.35 0.98 -0.75 4.63 5.24 2f2dA3 HIS 69 HB2 0.03 0.01 0.15 -0.04 3.26 3.41 2f2dA3 HIS 69 HB3 0.03 -0.02 0.28 -0.04 3.20 3.44 2f2dA3 HIS 69 HD2 0.03 0.13 -0.54 -0.04 6.97 6.55 2f2dA3 HIS 69 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.66 2f2dA3 LEU 70 H 0.12 0.56 0.14 -0.55 8.37 8.64 2f2dA3 LEU 70 HA -0.05 0.08 0.70 -0.75 4.35 4.32 2f2dA3 LEU 70 HB2 -0.01 0.01 0.05 -0.04 1.64 1.65 2f2dA3 LEU 70 HB3 0.05 0.07 0.23 -0.04 1.64 1.94 2f2dA3 LEU 70 HG 0.05 -0.01 -0.15 -0.04 1.64 1.49 2f2dA3 LEU 70 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 2f2dA3 LEU 70 HD23 -0.14 -0.02 0.02 -0.04 0.89 0.72 2f2dA3 GLN 71 H -0.20 0.52 0.11 -0.55 8.47 8.35 2f2dA3 GLN 71 HA -0.07 0.02 0.69 -0.75 4.36 4.25 2f2dA3 GLN 71 HB2 -0.75 0.07 0.06 -0.04 2.15 1.48 2f2dA3 GLN 71 HB3 -0.20 -0.02 0.31 -0.04 2.02 2.07 2f2dA3 GLN 71 HG2 -0.01 0.02 -0.20 -0.04 2.40 2.18 2f2dA3 GLN 71 HG3 0.02 -0.01 -0.04 -0.04 2.39 2.32 2f2dA3 GLN 71 HE21 0.00 -0.01 -0.10 -0.04 6.97 6.82 2f2dA3 GLN 71 HE22 0.01 0.00 -0.05 -0.04 7.69 7.61 2f2dA3 THR 72 H 0.05 0.51 0.26 -0.55 8.28 8.56 2f2dA3 THR 72 HA 0.08 -0.00 0.49 -0.75 4.39 4.21 2f2dA3 THR 72 HB 0.06 -0.01 0.28 -0.04 4.32 4.61 2f2dA3 THR 72 HG23 0.09 -0.00 -0.09 -0.04 1.22 1.17 2f2dA3 SER 73 H 0.06 0.26 0.25 -0.55 8.46 8.48 2f2dA3 SER 73 HA 0.04 0.03 0.79 -0.75 4.49 4.60 2f2dA3 SER 73 HB2 0.04 0.19 0.05 -0.04 3.95 4.18 2f2dA3 SER 73 HB3 0.04 -0.01 -0.05 -0.04 3.93 3.86 2f2dA3 LEU 74 H 0.03 0.67 0.13 -0.55 8.37 8.66 2f2dA3 LEU 74 HA 0.04 0.01 0.94 -0.75 4.35 4.58 2f2dA3 LEU 74 HB2 0.02 0.08 -0.17 -0.04 1.64 1.53 2f2dA3 LEU 74 HB3 0.02 -0.21 0.01 -0.04 1.64 1.42 2f2dA3 LEU 74 HG 0.04 -0.03 -0.23 -0.04 1.64 1.38 2f2dA3 LEU 74 HD13 0.03 0.09 0.01 -0.04 0.93 1.03 2f2dA3 LEU 74 HD23 0.04 0.00 0.08 -0.04 0.89 0.97 2f2dA3 GLU 75 H 0.03 0.14 0.12 -0.55 8.60 8.34 2f2dA3 GLU 75 HA 0.03 0.10 0.57 -0.75 4.29 4.23 2f2dA3 GLU 75 HB2 0.01 0.07 0.08 -0.04 2.09 2.21 2f2dA3 GLU 75 HB3 0.01 0.05 0.03 -0.04 1.99 2.03 2f2dA3 GLU 75 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.30 2f2dA3 GLU 75 HG3 0.03 0.01 -0.01 -0.04 2.34 2.33 2f2dA3 ASN 76 H 0.01 0.10 -0.03 -0.55 8.53 8.07 2f2dA3 ASN 76 HA 0.00 0.12 0.58 -0.75 4.76 4.72 2f2dA3 ASN 76 HB2 0.00 0.02 0.04 -0.04 2.88 2.90 2f2dA3 ASN 76 HB3 0.01 0.04 0.11 -0.04 2.79 2.91 2f2dA3 ASN 76 HD21 0.01 0.09 0.18 -0.04 7.03 7.27 2f2dA3 ASN 76 HD22 0.02 -0.00 0.04 -0.04 7.74 7.75 2f2dA3 GLY 77 H 0.01 0.04 -0.10 -0.55 8.43 7.83 2f2dA3 GLY 77 HA2 -0.02 0.18 0.68 -0.51 4.01 4.34 2f2dA3 GLY 77 HA3 -0.03 0.02 0.29 -0.51 4.01 3.78 2f2dA3 THR 78 H 0.00 0.22 -0.24 -0.55 8.28 7.71 2f2dA3 THR 78 HA 0.01 0.13 0.32 -0.75 4.39 4.10 2f2dA3 THR 78 HB -0.00 0.06 0.00 -0.04 4.32 4.34 2f2dA3 THR 78 HG23 -0.02 0.03 -0.17 -0.04 1.22 1.02 2f2dA3 ARG 79 H 0.01 0.10 0.13 -0.55 8.46 8.16 2f2dA3 ARG 79 HA 0.03 -0.02 0.43 -0.75 4.34 4.03 2f2dA3 ARG 79 HB2 0.03 -0.03 0.11 -0.04 1.90 1.96 2f2dA3 ARG 79 HB3 0.03 0.03 0.18 -0.04 1.80 2.00 2f2dA3 ARG 79 HG2 0.04 0.03 -0.16 -0.04 1.67 1.55 2f2dA3 ARG 79 HG3 0.04 -0.01 -0.06 -0.04 1.67 1.60 2f2dA3 ARG 79 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 2f2dA3 ARG 79 HD3 0.03 0.01 -0.02 -0.04 3.22 3.21 2f2dA3 VAL 80 H 0.05 0.21 0.42 -0.55 8.24 8.36 2f2dA3 VAL 80 HA 0.09 0.11 0.38 -0.75 4.13 3.96 2f2dA3 VAL 80 HB 0.05 -0.05 0.01 -0.04 2.12 2.09 2f2dA3 VAL 80 HG13 0.08 -0.00 -0.16 -0.04 0.97 0.85 2f2dA3 VAL 80 HG23 0.06 0.05 -0.04 -0.04 0.95 0.98 2f2dA3 GLN 81 H 0.05 0.38 0.19 -0.55 8.47 8.54 2f2dA3 GLN 81 HA 0.04 0.12 0.83 -0.75 4.36 4.61 2f2dA3 GLN 81 HB2 -0.00 0.03 -0.21 -0.04 2.15 1.92 2f2dA3 GLN 81 HB3 -0.01 -0.05 0.10 -0.04 2.02 2.02 2f2dA3 GLN 81 HG2 0.01 0.01 0.02 -0.04 2.40 2.39 2f2dA3 GLN 81 HG3 -0.04 0.10 0.03 -0.04 2.39 2.44 2f2dA3 GLN 81 HE21 -0.04 0.09 0.01 -0.04 6.97 6.98 2f2dA3 GLN 81 HE22 0.07 -0.05 -0.04 -0.04 7.69 7.63 2f2dA3 GLU 82 H 0.07 0.20 0.12 -0.55 8.60 8.44 2f2dA3 GLU 82 HA 0.15 0.01 0.68 -0.75 4.29 4.38 2f2dA3 GLU 82 HB2 0.10 0.02 0.15 -0.04 2.09 2.31 2f2dA3 GLU 82 HB3 0.27 0.02 -0.01 -0.04 1.99 2.23 2f2dA3 GLU 82 HG2 0.12 -0.02 -0.11 -0.04 2.34 2.29 2f2dA3 GLU 82 HG3 0.08 0.02 -0.11 -0.04 2.34 2.30 2f2dA3 GLU 83 H 0.17 0.41 0.22 -0.55 8.60 8.85 2f2dA3 GLU 83 HA 0.09 0.15 0.65 -0.75 4.29 4.42 2f2dA3 GLU 83 HB2 0.10 0.02 -0.03 -0.04 2.09 2.14 2f2dA3 GLU 83 HB3 0.12 0.08 0.29 -0.04 1.99 2.44 2f2dA3 GLU 83 HG2 0.08 -0.03 -0.10 -0.04 2.34 2.24 2f2dA3 GLU 83 HG3 0.07 0.02 -0.03 -0.04 2.34 2.36 2f2dA3 PRO 84 HA 0.01 0.03 0.32 -0.51 4.44 4.29 2f2dA3 PRO 84 HB2 -0.06 0.03 0.01 -0.04 2.28 2.23 2f2dA3 PRO 84 HB3 -0.19 0.03 0.03 -0.04 2.02 1.85 2f2dA3 PRO 84 HG2 -0.00 -0.05 0.14 -0.04 2.03 2.07 2f2dA3 PRO 84 HG3 -0.04 0.06 0.07 -0.04 2.03 2.08 2f2dA3 PRO 84 HD2 0.03 0.13 0.25 -0.04 3.68 4.05 2f2dA3 PRO 84 HD3 0.02 0.23 -0.03 -0.04 3.65 3.83 2f2dA3 GLU 85 H 0.03 0.14 0.02 -0.55 8.60 8.24 2f2dA3 GLU 85 HA 0.05 0.12 0.67 -0.75 4.29 4.37 2f2dA3 GLU 85 HB2 0.02 -0.01 0.14 -0.04 2.09 2.20 2f2dA3 GLU 85 HB3 0.03 0.00 0.13 -0.04 1.99 2.11 2f2dA3 GLU 85 HG2 0.02 0.01 -0.01 -0.04 2.34 2.31 2f2dA3 GLU 85 HG3 0.03 -0.00 -0.03 -0.04 2.34 2.29 2f2dA3 LEU 86 H 0.09 0.51 0.05 -0.55 8.37 8.47 2f2dA3 LEU 86 HA 0.07 0.13 0.79 -0.75 4.35 4.59 2f2dA3 LEU 86 HB2 0.07 0.00 0.05 -0.04 1.64 1.72 2f2dA3 LEU 86 HB3 0.08 0.15 0.27 -0.04 1.64 2.11 2f2dA3 LEU 86 HG 0.01 -0.01 -0.07 -0.04 1.64 1.53 2f2dA3 LEU 86 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 2f2dA3 LEU 86 HD23 -0.07 -0.03 0.04 -0.04 0.89 0.79 2f2dA3 VAL 87 H 0.09 0.21 -0.08 -0.55 8.24 7.91 2f2dA3 VAL 87 HA 0.13 0.21 0.71 -0.75 4.13 4.43 2f2dA3 VAL 87 HB 0.05 -0.04 -0.07 -0.04 2.12 2.01 2f2dA3 VAL 87 HG13 0.05 0.01 -0.04 -0.04 0.97 0.94 2f2dA3 VAL 87 HG23 0.01 0.01 -0.17 -0.04 0.95 0.75 2f2dA3 PHE 88 H 0.01 0.41 0.22 -0.55 8.34 8.42 2f2dA3 PHE 88 HA 0.00 0.06 0.63 -0.75 4.62 4.56 2f2dA3 PHE 88 HB2 0.00 -0.07 0.03 -0.04 3.15 3.07 2f2dA3 PHE 88 HB3 0.00 0.07 -0.32 -0.04 3.06 2.78 2f2dA3 PHE 88 HD2 0.00 0.12 -0.10 -0.04 7.28 7.26 2f2dA3 PHE 88 HE2 0.00 -0.06 -0.09 -0.04 7.38 7.19 2f2dA3 PHE 88 HZ -0.00 0.05 -0.13 -0.04 7.32 7.19 2f2dA3 THR 89 H 0.12 0.11 0.07 -0.55 8.28 8.03 2f2dA3 THR 89 HA -0.09 0.16 0.50 -0.75 4.39 4.20 2f2dA3 THR 89 HB 0.05 -0.03 -0.03 -0.04 4.32 4.27 2f2dA3 THR 89 HG23 -0.00 0.03 -0.14 -0.04 1.22 1.06 2f2dA3 LEU 90 H -0.13 0.30 0.30 -0.55 8.37 8.28 2f2dA3 LEU 90 HA -0.18 0.04 0.26 -0.75 4.35 3.72 2f2dA3 LEU 90 HB2 -0.15 0.19 0.21 -0.04 1.64 1.85 2f2dA3 LEU 90 HB3 -0.06 -0.35 0.25 -0.04 1.64 1.44 2f2dA3 LEU 90 HG -0.09 0.03 -0.06 -0.04 1.64 1.48 2f2dA3 LEU 90 HD13 -0.05 0.05 -0.31 -0.04 0.93 0.58 2f2dA3 LEU 90 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.66 2f2dA3 GLY 91 H 0.19 0.11 0.19 -0.55 8.43 8.37 2f2dA3 GLY 91 HA2 0.10 0.03 0.42 -0.51 4.01 4.05 2f2dA3 GLY 91 HA3 0.06 0.06 0.51 -0.51 4.01 4.13 2f2dA3 ASP 92 H 0.11 0.15 0.16 -0.55 8.40 8.27 2f2dA3 ASP 92 HA 0.05 0.11 0.54 -0.75 4.63 4.58 2f2dA3 ASP 92 HB2 0.07 0.12 -0.62 -0.04 2.71 2.23 2f2dA3 ASP 92 HB3 0.11 -0.05 -0.16 -0.04 2.70 2.56 2f2dA3 CYS 93 H 0.03 0.18 0.07 -0.55 8.50 8.23 2f2dA3 CYS 93 HA 0.01 0.10 0.43 -0.75 4.58 4.37 2f2dA3 CYS 93 HB2 0.02 0.00 0.20 -0.04 2.97 3.15 2f2dA3 CYS 93 HB3 0.01 0.05 0.09 -0.04 2.97 3.08 2f2dA3 ASP 94 H 0.00 0.44 0.29 -0.55 8.40 8.58 2f2dA3 ASP 94 HA 0.00 0.12 0.66 -0.75 4.63 4.66 2f2dA3 ASP 94 HB2 0.06 0.05 -0.28 -0.04 2.71 2.49 2f2dA3 ASP 94 HB3 0.08 -0.05 -0.01 -0.04 2.70 2.68 2f2dA3 VAL 95 H -0.11 0.11 0.16 -0.55 8.24 7.84 2f2dA3 VAL 95 HA -0.18 0.12 0.52 -0.75 4.13 3.85 2f2dA3 VAL 95 HB -0.43 -0.09 0.13 -0.04 2.12 1.69 2f2dA3 VAL 95 HG13 -0.67 0.03 -0.05 -0.04 0.97 0.23 2f2dA3 VAL 95 HG23 -0.60 0.03 -0.01 -0.04 0.95 0.32 2f2dA3 ILE 96 H -0.23 0.10 0.18 -0.55 8.25 7.75 2f2dA3 ILE 96 HA -0.13 0.13 0.56 -0.75 4.18 3.99 2f2dA3 ILE 96 HB -0.21 -0.00 0.27 -0.04 1.89 1.90 2f2dA3 ILE 96 HG12 -0.31 0.12 0.13 -0.04 1.49 1.38 2f2dA3 ILE 96 HG13 -0.21 -0.20 0.02 -0.04 1.21 0.77 2f2dA3 ILE 96 HG23 -0.49 0.06 0.15 -0.04 0.93 0.60 2f2dA3 ILE 96 HD13 -0.33 0.02 0.01 -0.04 0.88 0.54 2f2dA3 GLN 97 H -0.06 0.24 0.26 -0.55 8.47 8.37 2f2dA3 GLN 97 HA -0.00 0.10 0.41 -0.75 4.36 4.11 2f2dA3 GLN 97 HB2 -0.01 0.05 0.21 -0.04 2.15 2.36 2f2dA3 GLN 97 HB3 0.07 -0.00 0.23 -0.04 2.02 2.28 2f2dA3 GLN 97 HG2 0.19 -0.01 -0.02 -0.04 2.40 2.52 2f2dA3 GLN 97 HG3 0.05 0.02 0.07 -0.04 2.39 2.49 2f2dA3 GLN 97 HE21 0.08 0.01 0.00 -0.04 6.97 7.01 2f2dA3 GLN 97 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2f2dA3 ALA 98 H 0.01 0.23 -0.26 -0.55 8.40 7.83 2f2dA3 ALA 98 HA 0.01 0.11 0.40 -0.75 4.34 4.11 2f2dA3 ALA 98 HB3 0.00 -0.03 -0.08 -0.04 1.41 1.26 2f2dA3 LEU 99 H -0.09 0.02 -0.33 -0.55 8.37 7.43 2f2dA3 LEU 99 HA -0.03 0.17 0.50 -0.75 4.35 4.24 2f2dA3 LEU 99 HB2 -0.26 0.02 0.06 -0.04 1.64 1.41 2f2dA3 LEU 99 HB3 -0.26 0.07 -0.10 -0.04 1.64 1.31 2f2dA3 LEU 99 HG -0.14 -0.12 -0.03 -0.04 1.64 1.31 2f2dA3 LEU 99 HD13 -0.27 -0.01 0.00 -0.04 0.93 0.61 2f2dA3 LEU 99 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 2f2dA3 ASP 100 H -0.09 0.42 -0.09 -0.55 8.40 8.09 2f2dA3 ASP 100 HA 0.06 -0.03 0.24 -0.75 4.63 4.16 2f2dA3 ASP 100 HB2 -0.05 0.08 0.04 -0.04 2.71 2.74 2f2dA3 ASP 100 HB3 0.00 0.02 0.07 -0.04 2.70 2.75 2f2dA3 LEU 101 H 0.02 0.38 -0.24 -0.55 8.37 7.98 2f2dA3 LEU 101 HA 0.03 0.03 0.55 -0.75 4.35 4.20 2f2dA3 LEU 101 HB2 -0.00 0.04 0.11 -0.04 1.64 1.75 2f2dA3 LEU 101 HB3 -0.00 0.04 0.03 -0.04 1.64 1.66 2f2dA3 LEU 101 HG 0.06 -0.00 0.06 -0.04 1.64 1.72 2f2dA3 LEU 101 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.92 2f2dA3 LEU 101 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 2f2dA3 SER 102 H 0.01 0.27 -0.22 -0.55 8.46 7.98 2f2dA3 SER 102 HA 0.02 0.05 0.67 -0.75 4.49 4.48 2f2dA3 SER 102 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 2f2dA3 SER 102 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.85 2f2dA3 VAL 103 H 0.05 0.26 -0.35 -0.55 8.24 7.65 2f2dA3 VAL 103 HA 0.09 0.16 0.80 -0.75 4.13 4.43 2f2dA3 VAL 103 HB 0.08 0.01 0.06 -0.04 2.12 2.23 2f2dA3 VAL 103 HG13 0.07 -0.02 -0.06 -0.04 0.97 0.91 2f2dA3 VAL 103 HG23 0.26 -0.01 -0.12 -0.04 0.95 1.03 2f2dA3 PRO 104 HA 0.01 0.18 0.45 -0.51 4.44 4.56 2f2dA3 PRO 104 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 2f2dA3 PRO 104 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 2f2dA3 PRO 104 HG2 0.02 0.04 0.08 -0.04 2.03 2.12 2f2dA3 PRO 104 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 2f2dA3 PRO 104 HD2 0.04 0.08 0.19 -0.04 3.68 3.94 2f2dA3 PRO 104 HD3 0.03 0.10 0.12 -0.04 3.65 3.86 2f2dA3 LEU 105 H 0.02 0.08 -0.31 -0.55 8.37 7.61 2f2dA3 LEU 105 HA 0.01 0.07 0.43 -0.75 4.35 4.10 2f2dA3 LEU 105 HB2 0.01 -0.01 -0.05 -0.04 1.64 1.54 2f2dA3 LEU 105 HB3 0.01 -0.00 0.03 -0.04 1.64 1.63 2f2dA3 LEU 105 HG 0.01 -0.01 -0.01 -0.04 1.64 1.59 2f2dA3 LEU 105 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 2f2dA3 LEU 105 HD23 0.01 0.02 0.03 -0.04 0.89 0.90 2f2dA3 MET 106 H 0.01 0.29 -0.74 -0.55 8.47 7.49 2f2dA3 MET 106 HA 0.00 0.03 0.74 -0.75 4.52 4.53 2f2dA3 MET 106 HB2 0.03 0.11 0.07 -0.04 2.15 2.32 2f2dA3 MET 106 HB3 0.01 0.01 -0.01 -0.04 2.03 2.01 2f2dA3 MET 106 HG2 0.01 -0.04 -0.13 -0.04 2.63 2.43 2f2dA3 MET 106 HG3 0.02 -0.06 -0.28 -0.04 2.56 2.19 2f2dA3 MET 106 HE3 0.01 -0.06 0.00 -0.04 2.10 2.01 2f2dA3 ASP 107 H -0.00 0.08 0.04 -0.55 8.40 7.98 2f2dA3 ASP 107 HA -0.00 0.12 0.38 -0.75 4.63 4.37 2f2dA3 ASP 107 HB2 -0.01 -0.07 -0.04 -0.04 2.71 2.55 2f2dA3 ASP 107 HB3 -0.00 0.04 -0.06 -0.04 2.70 2.63 2f2dA3 VAL 108 H -0.00 0.15 -0.06 -0.55 8.24 7.78 2f2dA3 VAL 108 HA -0.00 0.06 0.43 -0.75 4.13 3.86 2f2dA3 VAL 108 HB -0.01 -0.08 0.14 -0.04 2.12 2.13 2f2dA3 VAL 108 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.88 2f2dA3 VAL 108 HG23 -0.01 0.02 0.00 -0.04 0.95 0.93 2f2dA3 GLY 109 H 0.01 0.20 0.27 -0.55 8.43 8.36 2f2dA3 GLY 109 HA2 0.01 0.10 0.32 -0.51 4.01 3.93 2f2dA3 GLY 109 HA3 0.00 0.08 0.71 -0.51 4.01 4.29 2f2dA3 GLU 110 H 0.00 0.22 0.10 -0.55 8.60 8.38 2f2dA3 GLU 110 HA -0.01 0.29 0.57 -0.75 4.29 4.39 2f2dA3 GLU 110 HB2 -0.02 0.12 0.09 -0.04 2.09 2.24 2f2dA3 GLU 110 HB3 -0.01 -0.06 -0.19 -0.04 1.99 1.69 2f2dA3 GLU 110 HG2 -0.01 -0.24 0.06 -0.04 2.34 2.11 2f2dA3 GLU 110 HG3 -0.00 0.07 0.05 -0.04 2.34 2.42 2f2dA3 THR 111 H -0.01 0.40 0.19 -0.55 8.28 8.31 2f2dA3 THR 111 HA -0.01 0.26 0.83 -0.75 4.39 4.71 2f2dA3 THR 111 HB -0.02 -0.11 0.12 -0.04 4.32 4.27 2f2dA3 THR 111 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 2f2dA3 ALA 112 H -0.02 0.33 0.14 -0.55 8.40 8.30 2f2dA3 ALA 112 HA -0.07 0.08 0.87 -0.75 4.34 4.47 2f2dA3 ALA 112 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.36 2f2dA3 MET 113 H -0.11 0.18 0.11 -0.55 8.47 8.10 2f2dA3 MET 113 HA 0.02 0.19 0.75 -0.75 4.52 4.72 2f2dA3 MET 113 HB2 -0.09 -0.01 0.07 -0.04 2.15 2.07 2f2dA3 MET 113 HB3 -0.18 -0.04 0.16 -0.04 2.03 1.93 2f2dA3 MET 113 HG2 0.14 0.00 -0.07 -0.04 2.63 2.66 2f2dA3 MET 113 HG3 0.18 0.01 -0.19 -0.04 2.56 2.52 2f2dA3 MET 113 HE3 0.06 0.03 -0.15 -0.04 2.10 2.00 2f2dA3 VAL 114 H 0.07 0.70 0.34 -0.55 8.24 8.80 2f2dA3 VAL 114 HA 0.16 0.13 0.76 -0.75 4.13 4.42 2f2dA3 VAL 114 HB 0.03 -0.04 0.17 -0.04 2.12 2.24 2f2dA3 VAL 114 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 2f2dA3 VAL 114 HG23 0.02 0.05 -0.05 -0.04 0.95 0.93 2f2dA3 THR 115 H 0.18 0.60 0.25 -0.55 8.28 8.76 2f2dA3 THR 115 HA 0.05 0.22 1.00 -0.75 4.39 4.91 2f2dA3 THR 115 HB -0.12 -0.01 0.02 -0.04 4.32 4.17 2f2dA3 THR 115 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 2f2dA3 ALA 116 H 0.04 0.43 0.25 -0.55 8.40 8.57 2f2dA3 ALA 116 HA 0.02 0.35 0.87 -0.75 4.34 4.83 2f2dA3 ALA 116 HB3 0.10 -0.04 0.20 -0.04 1.41 1.62 2f2dA3 ASP 117 H 0.17 0.26 0.19 -0.55 8.40 8.48 2f2dA3 ASP 117 HA 0.04 0.14 0.71 -0.75 4.63 4.76 2f2dA3 ASP 117 HB2 0.08 0.08 0.08 -0.04 2.71 2.91 2f2dA3 ASP 117 HB3 0.12 -0.01 0.15 -0.04 2.70 2.93 2f2dA3 SER 118 H 0.05 0.17 -0.44 -0.55 8.46 7.70 2f2dA3 SER 118 HA 0.05 0.03 0.22 -0.75 4.49 4.03 2f2dA3 SER 118 HB2 0.01 0.35 0.01 -0.04 3.95 4.29 2f2dA3 SER 118 HB3 0.03 -0.07 -0.23 -0.04 3.93 3.61 2f2dA3 LYS 119 H 0.05 -0.31 -0.23 -0.55 8.42 7.38 2f2dA3 LYS 119 HA -0.08 0.22 0.35 -0.75 4.32 4.05 2f2dA3 LYS 119 HB2 0.03 -0.18 -0.21 -0.04 1.87 1.46 2f2dA3 LYS 119 HB3 -0.15 -0.01 -0.11 -0.04 1.79 1.48 2f2dA3 LYS 119 HG2 -0.03 -0.05 -0.03 -0.04 1.46 1.32 2f2dA3 LYS 119 HG3 -0.07 0.42 -0.19 -0.04 1.46 1.58 2f2dA3 LYS 119 HD2 0.31 0.02 0.02 -0.04 1.69 2.00 2f2dA3 LYS 119 HD3 0.11 0.11 0.03 -0.04 1.68 1.88 2f2dA3 LYS 119 HE2 0.03 -0.09 -0.03 -0.04 2.99 2.86 2f2dA3 LYS 119 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 2f2dA3 TYR 120 H 0.09 0.03 0.07 -0.55 8.29 7.93 2f2dA3 TYR 120 HA -0.03 0.17 0.65 -0.75 4.56 4.60 2f2dA3 TYR 120 HB2 -0.02 -0.09 0.16 -0.04 3.06 3.07 2f2dA3 TYR 120 HB3 -0.03 -0.01 -0.04 -0.04 2.98 2.87 2f2dA3 TYR 120 HD2 -0.01 -0.12 0.02 -0.04 7.15 7.00 2f2dA3 TYR 120 HE2 -0.00 -0.02 -0.12 -0.04 6.85 6.67 2f2dA3 CYS 121 H 0.10 -0.04 -0.03 -0.55 8.50 7.98 2f2dA3 CYS 121 HA -0.12 0.01 0.67 -0.75 4.58 4.39 2f2dA3 CYS 121 HB2 0.02 -0.01 0.08 -0.04 2.97 3.02 2f2dA3 CYS 121 HB3 0.06 -0.00 0.12 -0.04 2.97 3.11 2f2dA3 TYR 122 H -0.25 0.08 0.12 -0.55 8.29 7.70 2f2dA3 TYR 122 HA -0.03 0.02 0.27 -0.75 4.56 4.07 2f2dA3 TYR 122 HB2 -0.02 0.20 -0.06 -0.04 3.06 3.13 2f2dA3 TYR 122 HB3 -0.03 -0.10 0.18 -0.04 2.98 3.00 2f2dA3 TYR 122 HD2 -0.02 0.03 -0.08 -0.04 7.15 7.04 2f2dA3 TYR 122 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.81 2f2dA3 GLY 123 H -0.01 -0.07 -0.70 -0.55 8.43 7.11 2f2dA3 GLY 123 HA2 -0.06 0.20 0.30 -0.51 4.01 3.95 2f2dA3 GLY 123 HA3 -0.02 0.03 0.32 -0.51 4.01 3.83 2f2dA3 PRO 124 HA -0.28 0.50 0.81 -0.51 4.44 4.96 2f2dA3 PRO 124 HB2 -0.11 -0.01 0.23 -0.04 2.28 2.34 2f2dA3 PRO 124 HB3 -0.15 0.03 0.17 -0.04 2.02 2.04 2f2dA3 PRO 124 HG2 -0.02 0.02 0.12 -0.04 2.03 2.10 2f2dA3 PRO 124 HG3 -0.02 -0.01 0.10 -0.04 2.03 2.06 2f2dA3 PRO 124 HD2 -0.04 0.06 0.16 -0.04 3.68 3.81 2f2dA3 PRO 124 HD3 -0.07 0.09 0.18 -0.04 3.65 3.80 2f2dA3 GLN 125 H -0.07 0.52 -0.42 -0.55 8.47 7.94 2f2dA3 GLN 125 HA -0.05 0.03 0.52 -0.75 4.36 4.11 2f2dA3 GLN 125 HB2 -0.02 0.07 -0.16 -0.04 2.15 1.99 2f2dA3 GLN 125 HB3 -0.02 -0.07 -0.07 -0.04 2.02 1.82 2f2dA3 GLN 125 HG2 -0.02 0.17 -0.14 -0.04 2.40 2.36 2f2dA3 GLN 125 HG3 -0.02 -0.03 0.04 -0.04 2.39 2.33 2f2dA3 GLN 125 HE21 -0.02 0.11 -0.08 -0.04 6.97 6.94 2f2dA3 GLN 125 HE22 -0.01 -0.06 -0.05 -0.04 7.69 7.54 2f2dA3 GLY 126 H -0.01 0.17 -0.02 -0.55 8.43 8.03 2f2dA3 GLY 126 HA2 -0.03 -0.04 0.29 -0.51 4.01 3.73 2f2dA3 GLY 126 HA3 -0.06 0.38 0.57 -0.51 4.01 4.39 2f2dA3 ARG 127 H -0.26 0.11 0.04 -0.55 8.46 7.81 2f2dA3 ARG 127 HA -0.08 0.18 0.65 -0.75 4.34 4.34 2f2dA3 ARG 127 HB2 -0.15 -0.04 0.15 -0.04 1.90 1.83 2f2dA3 ARG 127 HB3 -0.06 0.03 0.18 -0.04 1.80 1.92 2f2dA3 ARG 127 HG2 0.07 -0.01 -0.00 -0.04 1.67 1.68 2f2dA3 ARG 127 HG3 0.00 0.05 -0.07 -0.04 1.67 1.61 2f2dA3 ARG 127 HD2 0.03 -0.05 -0.28 -0.04 3.22 2.88 2f2dA3 ARG 127 HD3 0.19 -0.05 0.02 -0.04 3.22 3.34 2f2dA3 SER 128 H -0.14 0.21 -0.32 -0.55 8.46 7.67 2f2dA3 SER 128 HA -0.17 0.05 0.23 -0.75 4.49 3.85 2f2dA3 SER 128 HB2 -0.11 0.12 -0.10 -0.04 3.95 3.82 2f2dA3 SER 128 HB3 -0.14 -0.00 0.03 -0.04 3.93 3.78 2f2dA3 PRO 129 HA -0.29 0.07 0.35 -0.51 4.44 4.05 2f2dA3 PRO 129 HB2 -0.82 0.06 -0.03 -0.04 2.28 1.45 2f2dA3 PRO 129 HB3 -0.27 0.03 0.07 -0.04 2.02 1.81 2f2dA3 PRO 129 HG2 -0.05 0.04 0.05 -0.04 2.03 2.02 2f2dA3 PRO 129 HG3 -0.07 0.09 0.06 -0.04 2.03 2.07 2f2dA3 PRO 129 HD2 -0.09 0.05 0.23 -0.04 3.68 3.82 2f2dA3 PRO 129 HD3 -0.10 0.13 0.11 -0.04 3.65 3.75 2f2dA3 TYR 130 H -0.09 0.21 -0.17 -0.55 8.29 7.69 2f2dA3 TYR 130 HA -0.03 0.20 0.69 -0.75 4.56 4.66 2f2dA3 TYR 130 HB2 -0.02 0.02 0.11 -0.04 3.06 3.13 2f2dA3 TYR 130 HB3 -0.02 0.02 0.06 -0.04 2.98 3.00 2f2dA3 TYR 130 HD2 -0.02 0.03 -0.03 -0.04 7.15 7.09 2f2dA3 TYR 130 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 2f2dA3 ILE 131 H -0.05 0.12 -0.23 -0.55 8.25 7.54 2f2dA3 ILE 131 HA -0.00 0.19 0.73 -0.75 4.18 4.34 2f2dA3 ILE 131 HB -0.16 -0.15 -0.05 -0.04 1.89 1.49 2f2dA3 ILE 131 HG12 -0.13 0.04 -0.24 -0.04 1.49 1.13 2f2dA3 ILE 131 HG13 -0.14 -0.17 -0.57 -0.04 1.21 0.29 2f2dA3 ILE 131 HG23 -0.07 0.03 -0.11 -0.04 0.93 0.74 2f2dA3 ILE 131 HD13 -0.67 0.01 -0.26 -0.04 0.88 -0.08 2f2dA3 PRO 132 HA -0.00 0.16 0.35 -0.51 4.44 4.44 2f2dA3 PRO 132 HB2 0.01 -0.08 -0.13 -0.04 2.28 2.04 2f2dA3 PRO 132 HB3 0.02 0.04 -0.04 -0.04 2.02 2.00 2f2dA3 PRO 132 HG2 0.01 -0.07 -0.14 -0.04 2.03 1.80 2f2dA3 PRO 132 HG3 0.02 0.06 -0.06 -0.04 2.03 2.02 2f2dA3 PRO 132 HD2 0.02 0.03 0.11 -0.04 3.68 3.80 2f2dA3 PRO 132 HD3 0.03 0.22 0.07 -0.04 3.65 3.93 2f2dA3 PRO 133 HA -0.18 0.09 0.49 -0.51 4.44 4.33 2f2dA3 PRO 133 HB2 -0.26 0.02 -0.11 -0.04 2.28 1.89 2f2dA3 PRO 133 HB3 -0.10 0.11 -0.17 -0.04 2.02 1.82 2f2dA3 PRO 133 HG2 0.05 -0.03 0.06 -0.04 2.03 2.07 2f2dA3 PRO 133 HG3 0.02 0.05 0.05 -0.04 2.03 2.10 2f2dA3 PRO 133 HD2 0.00 0.01 0.16 -0.04 3.68 3.82 2f2dA3 PRO 133 HD3 -0.01 0.27 0.19 -0.04 3.65 4.05 2f2dA3 HIS 134 H -0.01 0.11 -0.17 -0.55 8.41 7.80 2f2dA3 HIS 134 HA 0.01 0.22 0.64 -0.75 4.63 4.75 2f2dA3 HIS 134 HB2 0.00 -0.02 0.11 -0.04 3.26 3.31 2f2dA3 HIS 134 HB3 0.00 -0.03 0.10 -0.04 3.20 3.23 2f2dA3 HIS 134 HD2 -0.00 -0.03 -0.11 -0.04 6.97 6.78 2f2dA3 HIS 134 HE1 -0.02 -0.05 0.03 -0.04 7.75 7.67 2f2dA3 ALA 135 H 0.03 0.17 -0.15 -0.55 8.40 7.90 2f2dA3 ALA 135 HA 0.04 0.12 0.42 -0.75 4.34 4.16 2f2dA3 ALA 135 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 2f2dA3 ALA 136 H 0.03 0.06 -0.19 -0.55 8.40 7.75 2f2dA3 ALA 136 HA 0.02 -0.06 0.45 -0.75 4.34 4.00 2f2dA3 ALA 136 HB3 -0.00 0.04 0.00 -0.04 1.41 1.41 2f2dA3 LEU 137 H 0.03 0.49 0.25 -0.55 8.37 8.59 2f2dA3 LEU 137 HA 0.04 0.13 0.92 -0.75 4.35 4.70 2f2dA3 LEU 137 HB2 0.06 0.07 -0.17 -0.04 1.64 1.55 2f2dA3 LEU 137 HB3 0.07 -0.17 0.11 -0.04 1.64 1.60 2f2dA3 LEU 137 HG 0.07 0.14 0.01 -0.04 1.64 1.82 2f2dA3 LEU 137 HD13 0.14 0.02 -0.09 -0.04 0.93 0.97 2f2dA3 LEU 137 HD23 0.10 -0.04 -0.23 -0.04 0.89 0.68 2f2dA3 CYS 138 H 0.05 0.35 0.27 -0.55 8.50 8.63 2f2dA3 CYS 138 HA 0.09 0.23 0.87 -0.75 4.58 5.01 2f2dA3 CYS 138 HB2 0.13 0.02 -0.05 -0.04 2.97 3.03 2f2dA3 CYS 138 HB3 0.09 -0.04 -0.03 -0.04 2.97 2.96 2f2dA3 LEU 139 H 0.06 0.51 0.31 -0.55 8.37 8.71 2f2dA3 LEU 139 HA 0.03 0.22 0.82 -0.75 4.35 4.67 2f2dA3 LEU 139 HB2 0.00 0.01 -0.06 -0.04 1.64 1.55 2f2dA3 LEU 139 HB3 0.04 -0.05 0.00 -0.04 1.64 1.59 2f2dA3 LEU 139 HG 0.02 0.02 0.20 -0.04 1.64 1.83 2f2dA3 LEU 139 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2f2dA3 LEU 139 HD23 0.03 0.02 0.10 -0.04 0.89 1.00 2f2dA3 GLU 140 H -0.02 0.59 0.29 -0.55 8.60 8.91 2f2dA3 GLU 140 HA -0.02 0.24 0.84 -0.75 4.29 4.59 2f2dA3 GLU 140 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.03 2f2dA3 GLU 140 HB3 -0.07 -0.01 0.19 -0.04 1.99 2.05 2f2dA3 GLU 140 HG2 -0.05 -0.00 -0.19 -0.04 2.34 2.06 2f2dA3 GLU 140 HG3 -0.03 -0.04 -0.20 -0.04 2.34 2.03 2f2dA3 VAL 141 H -0.02 0.66 0.34 -0.55 8.24 8.67 2f2dA3 VAL 141 HA -0.04 0.16 0.65 -0.75 4.13 4.15 2f2dA3 VAL 141 HB -0.00 0.04 0.21 -0.04 2.12 2.33 2f2dA3 VAL 141 HG13 0.03 0.02 -0.14 -0.04 0.97 0.84 2f2dA3 VAL 141 HG23 -0.01 0.00 -0.08 -0.04 0.95 0.81 2f2dA3 THR 142 H -0.02 0.53 0.34 -0.55 8.28 8.58 2f2dA3 THR 142 HA 0.02 0.24 0.88 -0.75 4.39 4.77 2f2dA3 THR 142 HB 0.13 -0.03 0.17 -0.04 4.32 4.54 2f2dA3 THR 142 HG23 0.06 0.02 -0.18 -0.04 1.22 1.07 2f2dA3 LEU 143 H 0.03 0.43 0.16 -0.55 8.37 8.43 2f2dA3 LEU 143 HA 0.05 0.08 0.59 -0.75 4.35 4.31 2f2dA3 LEU 143 HB2 0.02 0.12 0.14 -0.04 1.64 1.88 2f2dA3 LEU 143 HB3 0.02 -0.28 0.32 -0.04 1.64 1.66 2f2dA3 LEU 143 HG 0.01 0.18 -0.15 -0.04 1.64 1.64 2f2dA3 LEU 143 HD13 -0.00 -0.03 -0.30 -0.04 0.93 0.56 2f2dA3 LEU 143 HD23 0.02 0.01 -0.06 -0.04 0.89 0.83 2f2dA3 LYS 144 H 0.05 0.35 0.38 -0.55 8.42 8.65 2f2dA3 LYS 144 HA 0.03 0.07 0.46 -0.75 4.32 4.13 2f2dA3 LYS 144 HB2 0.04 -0.04 0.01 -0.04 1.87 1.84 2f2dA3 LYS 144 HB3 0.02 -0.02 -0.05 -0.04 1.79 1.71 2f2dA3 LYS 144 HG2 0.06 -0.01 -0.06 -0.04 1.46 1.40 2f2dA3 LYS 144 HG3 0.09 -0.00 0.03 -0.04 1.46 1.54 2f2dA3 LYS 144 HD2 0.07 0.11 -0.09 -0.04 1.69 1.74 2f2dA3 LYS 144 HD3 0.05 -0.03 -0.17 -0.04 1.68 1.49 2f2dA3 LYS 144 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.86 2f2dA3 LYS 144 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 2f2dA3 THR 145 H 0.01 0.25 0.20 -0.55 8.28 8.19 2f2dA3 THR 145 HA -0.00 0.17 0.80 -0.75 4.39 4.59 2f2dA3 THR 145 HB -0.01 0.03 -0.07 -0.04 4.32 4.23 2f2dA3 THR 145 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 2f2dA3 ALA 146 H -0.02 0.21 0.07 -0.55 8.40 8.12 2f2dA3 ALA 146 HA -0.05 0.14 0.87 -0.75 4.34 4.55 2f2dA3 ALA 146 HB3 -0.03 0.02 0.07 -0.04 1.41 1.44 2f2dA3 VAL 147 H -0.05 0.47 0.13 -0.55 8.24 8.25 2f2dA3 VAL 147 HA -0.02 0.09 0.82 -0.75 4.13 4.26 2f2dA3 VAL 147 HB -0.02 -0.02 0.06 -0.04 2.12 2.10 2f2dA3 VAL 147 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.73 2f2dA3 VAL 147 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.88 2f2dA3 ASP 148 H -0.02 0.09 0.12 -0.55 8.40 8.04 2f2dA3 ASP 148 HA -0.03 0.08 0.67 -0.75 4.63 4.60 2f2dA3 ASP 148 HB2 -0.02 -0.02 0.20 -0.04 2.71 2.84 2f2dA3 ASP 148 HB3 -0.02 0.03 0.11 -0.04 2.70 2.78 2f2dA3 GLY 149 H -0.02 0.11 0.13 -0.55 8.43 8.11 2f2dA3 GLY 149 HA2 -0.01 0.09 0.41 -0.51 4.01 3.99 2f2dA3 GLY 149 HA3 -0.01 0.00 0.31 -0.51 4.01 3.80 2f2dA3 PRO 150 HA -0.01 0.03 0.47 -0.51 4.44 4.42 2f2dA3 PRO 150 HB2 -0.00 0.09 -0.01 -0.04 2.28 2.32 2f2dA3 PRO 150 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 2f2dA3 PRO 150 HG2 -0.00 0.01 0.05 -0.04 2.03 2.05 2f2dA3 PRO 150 HG3 -0.00 0.02 0.04 -0.04 2.03 2.05 2f2dA3 PRO 150 HD2 -0.01 0.02 0.21 -0.04 3.68 3.86 2f2dA3 PRO 150 HD3 -0.01 0.34 0.27 -0.04 3.65 4.21 2f2dA3 ASP 151 H -0.00 0.07 0.14 -0.55 8.40 8.06 2f2dA3 ASP 151 HA -0.00 0.09 0.50 -0.75 4.63 4.46 2f2dA3 ASP 151 HB2 -0.00 -0.03 0.15 -0.04 2.71 2.78 2f2dA3 ASP 151 HB3 -0.00 0.02 0.10 -0.04 2.70 2.78 2f2dA3 LEU 152 H -0.00 0.07 0.14 -0.55 8.37 8.03 2f2dA3 LEU 152 HA 0.00 0.12 0.54 -0.75 4.35 4.25 2f2dA3 LEU 152 HB2 0.00 -0.00 0.07 -0.04 1.64 1.67 2f2dA3 LEU 152 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 2f2dA3 LEU 152 HG 0.00 0.01 0.02 -0.04 1.64 1.62 2f2dA3 LEU 152 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 2f2dA3 LEU 152 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 2f2dA3 GLU 153 H 0.00 0.15 0.06 -0.55 8.60 8.26 2f2dA3 GLU 153 HA 0.00 0.13 0.08 -0.75 4.29 3.75 2f2dA3 GLU 153 HB2 0.00 -0.00 0.08 -0.04 2.09 2.13 2f2dA3 GLU 153 HB3 0.00 0.03 0.06 -0.04 1.99 2.03 2f2dA3 GLU 153 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 2f2dA3 GLU 153 HG3 0.00 0.05 -0.01 -0.04 2.34 2.34