============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 46 1.000 47.879 78.336 64.233 -99.200 -91.000 TYR 52 0.840 62.818 83.817 62.704 -99.200 -91.000 TYR 78 0.840 66.877 52.370 77.004 -99.200 -91.000 PHE 81 1.000 72.993 57.495 75.990 -99.200 -91.000 TYR 84 0.840 78.073 60.429 79.477 -99.200 -91.000 PHE 93 1.000 72.891 63.981 64.530 -99.200 -91.000 TYR 95 0.840 68.202 62.818 65.250 -99.200 -91.000 TYR 103 0.840 69.433 57.100 73.027 -99.200 -91.000 PHE 118 1.000 81.097 60.657 73.095 -99.200 -91.000 TYR 125 0.840 77.354 57.269 82.091 -99.200 -91.000 HIS 131 0.900 79.839 54.284 62.344 -99.200 -91.000 PHE 134 1.000 86.801 58.782 55.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cfxH1 MET 1 HA -0.22 -0.13 0.24 -0.75 4.52 3.66 2cfxH1 MET 1 HB2 -0.89 -0.02 0.04 -0.04 2.15 1.24 2cfxH1 MET 1 HB3 -0.88 0.00 0.04 -0.04 2.03 1.15 2cfxH1 MET 1 HG2 -0.17 0.31 -0.13 -0.04 2.63 2.60 2cfxH1 MET 1 HG3 -0.14 -0.07 -0.00 -0.04 2.56 2.31 2cfxH1 MET 1 HE3 -0.43 0.02 -0.06 -0.04 2.10 1.59 2cfxH1 LYS 2 H -0.11 0.04 0.09 -0.55 8.42 7.89 2cfxH1 LYS 2 HA -0.08 0.16 0.73 -0.75 4.32 4.37 2cfxH1 LEU 3 H -0.05 0.19 0.10 -0.55 8.37 8.07 2cfxH1 LEU 3 HA -0.04 0.15 0.98 -0.75 4.35 4.69 2cfxH1 LEU 3 HB2 -0.03 0.01 0.14 -0.04 1.64 1.72 2cfxH1 LEU 3 HB3 -0.02 -0.08 0.03 -0.04 1.64 1.53 2cfxH1 LEU 3 HG -0.05 0.08 -0.21 -0.04 1.64 1.42 2cfxH1 LEU 3 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 2cfxH1 LEU 3 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.76 2cfxH1 ASP 4 H -0.02 0.13 0.12 -0.55 8.40 8.08 2cfxH1 ASP 4 HA -0.01 0.24 0.65 -0.75 4.63 4.75 2cfxH1 ASP 4 HB2 -0.01 -0.09 0.20 -0.04 2.71 2.77 2cfxH1 ASP 4 HB3 -0.01 0.12 0.07 -0.04 2.70 2.84 2cfxH1 GLN 5 H -0.01 0.20 0.16 -0.55 8.47 8.27 2cfxH1 GLN 5 HA -0.01 0.14 0.34 -0.75 4.36 4.07 2cfxH1 GLN 5 HB2 -0.00 0.03 0.14 -0.04 2.15 2.27 2cfxH1 GLN 5 HB3 -0.00 -0.00 0.08 -0.04 2.02 2.05 2cfxH1 GLN 5 HG2 -0.00 0.04 -0.01 -0.04 2.40 2.39 2cfxH1 GLN 5 HG3 -0.00 0.02 -0.12 -0.04 2.39 2.25 2cfxH1 GLN 5 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.93 2cfxH1 GLN 5 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.65 2cfxH1 ILE 6 H -0.00 0.05 -0.20 -0.55 8.25 7.54 2cfxH1 ILE 6 HA 0.00 0.16 0.36 -0.75 4.18 3.95 2cfxH1 ILE 6 HB 0.00 -0.04 0.04 -0.04 1.89 1.85 2cfxH1 ILE 6 HG12 0.00 -0.08 -0.01 -0.04 1.49 1.36 2cfxH1 ILE 6 HG13 0.00 0.07 -0.01 -0.04 1.21 1.23 2cfxH1 ILE 6 HG23 0.01 0.02 -0.06 -0.04 0.93 0.85 2cfxH1 ILE 6 HD13 0.00 0.04 -0.07 -0.04 0.88 0.81 2cfxH1 ASP 7 H -0.00 0.19 -0.42 -0.55 8.40 7.62 2cfxH1 ASP 7 HA 0.01 0.08 0.63 -0.75 4.63 4.60 2cfxH1 ASP 7 HB2 -0.01 0.10 0.12 -0.04 2.71 2.89 2cfxH1 ASP 7 HB3 0.00 0.05 0.01 -0.04 2.70 2.72 2cfxH1 LEU 8 H -0.01 0.37 -0.03 -0.55 8.37 8.16 2cfxH1 LEU 8 HA -0.00 0.00 0.37 -0.75 4.35 3.97 2cfxH1 LEU 8 HB2 -0.01 0.11 0.04 -0.04 1.64 1.75 2cfxH1 LEU 8 HB3 -0.01 0.01 0.09 -0.04 1.64 1.70 2cfxH1 LEU 8 HG -0.01 -0.05 0.02 -0.04 1.64 1.56 2cfxH1 LEU 8 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 2cfxH1 LEU 8 HD23 -0.01 0.00 0.00 -0.04 0.89 0.84 2cfxH1 ASN 9 H 0.00 0.11 -0.92 -0.55 8.53 7.17 2cfxH1 ASN 9 HA 0.00 0.13 0.76 -0.75 4.76 4.90 2cfxH1 ASN 9 HB2 0.01 0.02 0.05 -0.04 2.88 2.91 2cfxH1 ASN 9 HB3 0.01 0.00 -0.08 -0.04 2.79 2.68 2cfxH1 ASN 9 HD21 0.00 -0.06 -0.12 -0.04 7.03 6.81 2cfxH1 ASN 9 HD22 0.00 -0.04 -0.31 -0.04 7.74 7.35 2cfxH1 ILE 10 H 0.01 0.44 0.10 -0.55 8.25 8.25 2cfxH1 ILE 10 HA 0.02 0.08 0.68 -0.75 4.18 4.21 2cfxH1 ILE 10 HB 0.02 0.07 0.28 -0.04 1.89 2.22 2cfxH1 ILE 10 HG12 0.02 -0.03 0.04 -0.04 1.49 1.49 2cfxH1 ILE 10 HG13 0.02 0.18 0.11 -0.04 1.21 1.47 2cfxH1 ILE 10 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 2cfxH1 ILE 10 HD13 0.02 -0.04 -0.01 -0.04 0.88 0.81 2cfxH1 ILE 11 H 0.01 0.65 0.05 -0.55 8.25 8.40 2cfxH1 ILE 11 HA 0.00 0.06 0.46 -0.75 4.18 3.94 2cfxH1 ILE 11 HB -0.00 0.02 -0.03 -0.04 1.89 1.84 2cfxH1 ILE 11 HG12 -0.02 0.02 -0.04 -0.04 1.49 1.41 2cfxH1 ILE 11 HG13 0.00 -0.06 -0.08 -0.04 1.21 1.04 2cfxH1 ILE 11 HG23 -0.01 0.02 -0.19 -0.04 0.93 0.71 2cfxH1 ILE 11 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.70 2cfxH1 GLU 12 H 0.00 0.23 -0.51 -0.55 8.60 7.77 2cfxH1 GLU 12 HA 0.00 0.12 0.64 -0.75 4.29 4.30 2cfxH1 GLU 13 H 0.01 0.16 -0.63 -0.55 8.60 7.60 2cfxH1 GLU 13 HA 0.01 0.22 0.97 -0.75 4.29 4.74 2cfxH1 GLU 13 HB2 0.01 0.29 0.08 -0.04 2.09 2.43 2cfxH1 GLU 13 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 2cfxH1 GLU 13 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.26 2cfxH1 GLU 13 HG3 0.01 -0.04 0.12 -0.04 2.34 2.39 2cfxH1 LEU 14 H 0.03 0.47 0.04 -0.55 8.37 8.37 2cfxH1 LEU 14 HA 0.06 0.25 0.58 -0.75 4.35 4.49 2cfxH1 LEU 14 HB2 0.05 0.07 0.11 -0.04 1.64 1.82 2cfxH1 LEU 14 HB3 0.11 -0.02 -0.01 -0.04 1.64 1.67 2cfxH1 LEU 14 HG 0.07 0.02 0.04 -0.04 1.64 1.72 2cfxH1 LEU 14 HD13 0.17 -0.03 -0.06 -0.04 0.93 0.97 2cfxH1 LEU 14 HD23 0.11 0.03 0.01 -0.04 0.89 0.99 2cfxH1 LYS 15 H 0.01 0.29 -0.28 -0.55 8.42 7.89 2cfxH1 LYS 15 HA 0.00 0.04 0.44 -0.75 4.32 4.05 2cfxH1 LYS 15 HB2 -0.00 0.19 0.13 -0.04 1.87 2.14 2cfxH1 LYS 15 HB3 0.00 -0.00 -0.10 -0.04 1.79 1.65 2cfxH1 LYS 15 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.42 2cfxH1 LYS 15 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.45 2cfxH1 LYS 15 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.65 2cfxH1 LYS 15 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2cfxH1 LYS 15 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2cfxH1 LYS 15 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2cfxH1 LYS 16 H 0.02 0.10 -0.85 -0.55 8.42 7.13 2cfxH1 LYS 16 HA 0.02 0.12 0.61 -0.75 4.32 4.31 2cfxH1 ASP 17 H 0.03 0.36 -0.15 -0.55 8.40 8.10 2cfxH1 ASP 17 HA 0.03 0.05 0.34 -0.75 4.63 4.30 2cfxH1 ASP 17 HB2 0.02 0.13 0.09 -0.04 2.71 2.91 2cfxH1 ASP 17 HB3 0.02 0.02 0.16 -0.04 2.70 2.86 2cfxH1 SER 18 H 0.06 0.17 0.04 -0.55 8.46 8.18 2cfxH1 SER 18 HA 0.14 0.11 0.64 -0.75 4.49 4.62 2cfxH1 SER 18 HB2 0.45 -0.07 0.14 -0.04 3.95 4.44 2cfxH1 SER 18 HB3 0.13 0.11 0.12 -0.04 3.93 4.24 2cfxH1 ARG 19 H 0.04 0.00 -0.37 -0.55 8.46 7.58 2cfxH1 ARG 19 HA -0.02 0.15 0.52 -0.75 4.34 4.24 2cfxH1 ARG 19 HB2 0.01 -0.02 -0.01 -0.04 1.90 1.84 2cfxH1 ARG 19 HB3 -0.00 -0.02 -0.04 -0.04 1.80 1.70 2cfxH1 ARG 19 HG2 0.00 0.04 -0.03 -0.04 1.67 1.65 2cfxH1 ARG 19 HG3 0.02 -0.03 -0.02 -0.04 1.67 1.59 2cfxH1 ARG 19 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2cfxH1 ARG 19 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2cfxH1 LEU 20 H 0.02 0.20 -0.23 -0.55 8.37 7.81 2cfxH1 LEU 20 HA 0.00 -0.08 0.26 -0.75 4.35 3.78 2cfxH1 LEU 20 HB2 0.02 0.00 -0.08 -0.04 1.64 1.55 2cfxH1 LEU 20 HB3 0.01 -0.07 -0.08 -0.04 1.64 1.46 2cfxH1 LEU 20 HG 0.03 0.14 0.09 -0.04 1.64 1.85 2cfxH1 LEU 20 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 2cfxH1 LEU 20 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2cfxH1 SER 21 H -0.01 0.03 0.17 -0.55 8.46 8.11 2cfxH1 SER 21 HA -0.03 0.23 0.67 -0.75 4.49 4.62 2cfxH1 SER 21 HB2 -0.01 -0.05 0.17 -0.04 3.95 4.01 2cfxH1 SER 21 HB3 -0.02 0.16 0.16 -0.04 3.93 4.19 2cfxH1 MET 22 H -0.01 0.22 0.16 -0.55 8.47 8.29 2cfxH1 MET 22 HA 0.01 0.11 0.35 -0.75 4.52 4.24 2cfxH1 MET 22 HB2 -0.00 -0.03 0.16 -0.04 2.15 2.24 2cfxH1 MET 22 HB3 0.01 0.09 0.11 -0.04 2.03 2.20 2cfxH1 MET 22 HG2 -0.01 0.03 0.12 -0.04 2.63 2.72 2cfxH1 MET 22 HG3 0.00 0.02 0.07 -0.04 2.56 2.62 2cfxH1 MET 22 HE3 -0.00 0.02 -0.14 -0.04 2.10 1.94 2cfxH1 ARG 23 H -0.00 0.09 -0.12 -0.55 8.46 7.87 2cfxH1 ARG 23 HA 0.00 0.05 0.48 -0.75 4.34 4.12 2cfxH1 GLU 24 H 0.00 0.11 -0.21 -0.55 8.60 7.95 2cfxH1 GLU 24 HA 0.00 0.12 0.74 -0.75 4.29 4.40 2cfxH1 GLU 24 HB2 0.00 0.07 0.00 -0.04 2.09 2.12 2cfxH1 GLU 24 HB3 0.00 0.04 0.07 -0.04 1.99 2.06 2cfxH1 GLU 24 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 2cfxH1 GLU 24 HG3 -0.00 -0.00 0.12 -0.04 2.34 2.42 2cfxH1 LEU 25 H 0.01 0.50 -0.15 -0.55 8.37 8.18 2cfxH1 LEU 25 HA 0.01 0.10 0.59 -0.75 4.35 4.31 2cfxH1 LEU 25 HB2 0.02 0.07 -0.09 -0.04 1.64 1.60 2cfxH1 LEU 25 HB3 0.01 0.01 0.06 -0.04 1.64 1.69 2cfxH1 LEU 25 HG 0.02 -0.05 -0.16 -0.04 1.64 1.41 2cfxH1 LEU 25 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 2cfxH1 LEU 25 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 2cfxH1 GLY 26 H 0.01 0.53 -0.10 -0.55 8.43 8.32 2cfxH1 GLY 26 HA2 0.01 -0.04 0.41 -0.51 4.01 3.89 2cfxH1 GLY 26 HA3 0.01 0.11 0.34 -0.51 4.01 3.96 2cfxH1 ARG 27 H 0.01 0.29 -0.03 -0.55 8.46 8.17 2cfxH1 ARG 27 HA 0.00 0.01 0.27 -0.75 4.34 3.87 2cfxH1 LYS 28 H 0.01 0.19 -0.88 -0.55 8.42 7.19 2cfxH1 LYS 28 HA 0.01 0.13 0.59 -0.75 4.32 4.29 2cfxH1 ILE 29 H 0.01 0.35 0.12 -0.55 8.25 8.17 2cfxH1 ILE 29 HA 0.01 0.18 0.84 -0.75 4.18 4.45 2cfxH1 ILE 29 HB 0.01 -0.05 -0.01 -0.04 1.89 1.79 2cfxH1 ILE 29 HG12 0.01 0.13 0.04 -0.04 1.49 1.63 2cfxH1 ILE 29 HG13 0.01 0.05 0.04 -0.04 1.21 1.26 2cfxH1 ILE 29 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2cfxH1 ILE 29 HD13 0.01 -0.04 -0.12 -0.04 0.88 0.69 2cfxH1 LYS 30 H 0.01 0.26 -0.26 -0.55 8.42 7.86 2cfxH1 LYS 30 HA 0.00 0.03 0.23 -0.75 4.32 3.82 2cfxH1 LEU 31 H 0.01 0.39 0.11 -0.55 8.37 8.33 2cfxH1 LEU 31 HA 0.01 0.12 0.42 -0.75 4.35 4.14 2cfxH1 LEU 31 HB2 0.01 0.13 -0.26 -0.04 1.64 1.47 2cfxH1 LEU 31 HB3 0.01 -0.04 -0.10 -0.04 1.64 1.47 2cfxH1 LEU 31 HG 0.01 -0.01 0.10 -0.04 1.64 1.70 2cfxH1 LEU 31 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 2cfxH1 LEU 31 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 2cfxH1 SER 32 H 0.01 0.13 0.09 -0.55 8.46 8.15 2cfxH1 SER 32 HA 0.00 0.20 0.47 -0.75 4.49 4.40 2cfxH1 SER 32 HB2 0.00 0.08 0.09 -0.04 3.95 4.09 2cfxH1 SER 32 HB3 0.00 0.06 0.13 -0.04 3.93 4.08 2cfxH1 PRO 33 HA 0.01 0.07 0.43 -0.51 4.44 4.44 2cfxH1 PRO 33 HB2 0.00 0.06 0.10 -0.04 2.28 2.40 2cfxH1 PRO 33 HB3 0.00 -0.06 0.03 -0.04 2.02 1.95 2cfxH1 PRO 33 HG2 0.00 0.06 0.14 -0.04 2.03 2.20 2cfxH1 PRO 33 HG3 0.00 0.12 0.22 -0.04 2.03 2.34 2cfxH1 PRO 33 HD2 0.00 0.09 0.26 -0.04 3.68 3.99 2cfxH1 PRO 33 HD3 0.00 0.33 0.32 -0.04 3.65 4.27 2cfxH1 PRO 34 HA 0.01 0.15 0.80 -0.51 4.44 4.88 2cfxH1 PRO 34 HB2 0.01 0.07 -0.00 -0.04 2.28 2.31 2cfxH1 PRO 34 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 2cfxH1 PRO 34 HG2 0.00 0.08 -0.00 -0.04 2.03 2.07 2cfxH1 PRO 34 HG3 0.00 0.07 0.02 -0.04 2.03 2.08 2cfxH1 PRO 34 HD2 0.01 0.05 -0.12 -0.04 3.68 3.57 2cfxH1 PRO 34 HD3 0.00 0.13 0.06 -0.04 3.65 3.79 2cfxH1 SER 35 H 0.01 0.32 -0.19 -0.55 8.46 8.05 2cfxH1 SER 35 HA 0.01 0.15 0.68 -0.75 4.49 4.57 2cfxH1 SER 35 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 2cfxH1 SER 35 HB3 0.01 0.07 0.13 -0.04 3.93 4.10 2cfxH1 VAL 36 H 0.01 0.51 -0.02 -0.55 8.24 8.19 2cfxH1 VAL 36 HA 0.02 0.06 0.55 -0.75 4.13 4.00 2cfxH1 VAL 36 HB 0.01 0.09 0.01 -0.04 2.12 2.19 2cfxH1 VAL 36 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.80 2cfxH1 VAL 36 HG23 0.01 0.00 -0.15 -0.04 0.95 0.78 2cfxH1 THR 37 H 0.01 0.32 -0.19 -0.55 8.28 7.88 2cfxH1 THR 37 HA 0.02 0.04 0.30 -0.75 4.39 3.99 2cfxH1 THR 37 HB 0.01 -0.02 0.12 -0.04 4.32 4.39 2cfxH1 THR 37 HG23 0.01 -0.03 0.16 -0.04 1.22 1.31 2cfxH1 GLU 38 H 0.02 0.17 -0.76 -0.55 8.60 7.48 2cfxH1 GLU 38 HA 0.03 0.14 0.72 -0.75 4.29 4.42 2cfxH1 GLU 38 HB2 0.02 0.06 0.07 -0.04 2.09 2.19 2cfxH1 GLU 38 HB3 0.02 0.10 0.08 -0.04 1.99 2.15 2cfxH1 GLU 38 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 2cfxH1 GLU 38 HG3 0.03 -0.01 -0.11 -0.04 2.34 2.22 2cfxH1 ARG 39 H 0.03 0.34 -0.02 -0.55 8.46 8.25 2cfxH1 ARG 39 HA 0.04 0.08 0.59 -0.75 4.34 4.30 2cfxH1 ARG 39 HB2 0.03 0.10 0.21 -0.04 1.90 2.20 2cfxH1 ARG 39 HB3 0.03 -0.05 0.03 -0.04 1.80 1.76 2cfxH1 ARG 39 HG2 0.02 -0.04 0.04 -0.04 1.67 1.66 2cfxH1 ARG 39 HG3 0.02 0.17 0.13 -0.04 1.67 1.95 2cfxH1 ARG 39 HD2 0.02 0.01 -0.03 -0.04 3.22 3.17 2cfxH1 ARG 39 HD3 0.02 0.00 -0.04 -0.04 3.22 3.16 2cfxH1 VAL 40 H 0.04 0.58 -0.01 -0.55 8.24 8.30 2cfxH1 VAL 40 HA 0.06 0.01 0.43 -0.75 4.13 3.88 2cfxH1 VAL 40 HB 0.05 0.01 0.01 -0.04 2.12 2.15 2cfxH1 VAL 40 HG13 0.10 0.01 -0.11 -0.04 0.97 0.94 2cfxH1 VAL 40 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 2cfxH1 ARG 41 H 0.04 0.29 -0.50 -0.55 8.46 7.74 2cfxH1 ARG 41 HA 0.04 0.02 0.39 -0.75 4.34 4.03 2cfxH1 GLN 42 H 0.07 0.30 -0.47 -0.55 8.47 7.82 2cfxH1 GLN 42 HA 0.10 0.05 0.45 -0.75 4.36 4.20 2cfxH1 GLN 42 HB2 0.10 0.14 0.28 -0.04 2.15 2.62 2cfxH1 GLN 42 HB3 0.20 -0.03 -0.00 -0.04 2.02 2.14 2cfxH1 GLN 42 HG2 0.24 -0.02 0.04 -0.04 2.40 2.62 2cfxH1 GLN 42 HG3 0.10 0.03 0.04 -0.04 2.39 2.51 2cfxH1 GLN 42 HE21 0.05 -0.06 -0.03 -0.04 6.97 6.88 2cfxH1 GLN 42 HE22 0.06 0.04 -0.05 -0.04 7.69 7.70 2cfxH1 LEU 43 H 0.09 0.62 0.09 -0.55 8.37 8.62 2cfxH1 LEU 43 HA 0.10 0.03 0.51 -0.75 4.35 4.24 2cfxH1 LEU 43 HB2 0.06 0.09 0.14 -0.04 1.64 1.89 2cfxH1 LEU 43 HB3 0.04 -0.12 0.03 -0.04 1.64 1.55 2cfxH1 LEU 43 HG 0.05 0.25 0.05 -0.04 1.64 1.95 2cfxH1 LEU 43 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 2cfxH1 LEU 43 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.84 2cfxH1 GLU 44 H 0.07 0.48 -0.23 -0.55 8.60 8.38 2cfxH1 GLU 44 HA 0.04 0.18 0.39 -0.75 4.29 4.15 2cfxH1 GLU 44 HB2 0.06 0.06 -0.01 -0.04 2.09 2.16 2cfxH1 GLU 44 HB3 0.08 0.01 0.02 -0.04 1.99 2.07 2cfxH1 GLU 44 HG2 0.11 -0.12 -0.03 -0.04 2.34 2.25 2cfxH1 GLU 44 HG3 0.10 0.50 0.13 -0.04 2.34 3.03 2cfxH1 SER 45 H 0.03 0.27 -0.21 -0.55 8.46 8.00 2cfxH1 SER 45 HA -0.07 0.06 0.55 -0.75 4.49 4.27 2cfxH1 SER 45 HB2 -0.24 -0.06 0.06 -0.04 3.95 3.67 2cfxH1 SER 45 HB3 -0.08 -0.01 0.13 -0.04 3.93 3.93 2cfxH1 PHE 46 H 0.13 0.65 0.04 -0.55 8.34 8.60 2cfxH1 PHE 46 HA 0.00 0.11 0.65 -0.75 4.62 4.63 2cfxH1 PHE 46 HB2 0.00 0.05 0.13 -0.04 3.15 3.29 2cfxH1 PHE 46 HB3 0.00 -0.02 0.13 -0.04 3.06 3.13 2cfxH1 PHE 46 HD2 0.00 0.05 0.04 -0.04 7.28 7.34 2cfxH1 PHE 46 HE2 0.00 -0.05 0.01 -0.04 7.38 7.30 2cfxH1 PHE 46 HZ 0.00 -0.05 0.01 -0.04 7.32 7.24 2cfxH1 GLY 47 H 0.06 0.19 -0.60 -0.55 8.43 7.54 2cfxH1 GLY 47 HA2 0.03 0.13 0.18 -0.51 4.01 3.83 2cfxH1 GLY 47 HA3 0.04 0.04 0.36 -0.51 4.01 3.94 2cfxH1 ILE 48 H 0.07 0.35 -0.10 -0.55 8.25 8.03 2cfxH1 ILE 48 HA 0.02 0.09 0.46 -0.75 4.18 3.99 2cfxH1 ILE 48 HB 0.05 0.03 0.14 -0.04 1.89 2.06 2cfxH1 ILE 48 HG12 0.00 -0.06 -0.04 -0.04 1.49 1.36 2cfxH1 ILE 48 HG13 0.04 0.11 -0.17 -0.04 1.21 1.15 2cfxH1 ILE 48 HG23 0.00 -0.04 -0.15 -0.04 0.93 0.70 2cfxH1 ILE 48 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 2cfxH1 ILE 49 H 0.01 0.07 -0.16 -0.55 8.25 7.62 2cfxH1 ILE 49 HA -0.09 0.06 0.63 -0.75 4.18 4.02 2cfxH1 ILE 49 HB -0.03 -0.05 -0.13 -0.04 1.89 1.64 2cfxH1 ILE 49 HG12 -0.12 0.06 -0.03 -0.04 1.49 1.35 2cfxH1 ILE 49 HG13 -0.03 -0.06 -0.07 -0.04 1.21 1.01 2cfxH1 ILE 49 HG23 -0.34 0.01 -0.31 -0.04 0.93 0.25 2cfxH1 ILE 49 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 2cfxH1 LYS 50 H -0.10 0.09 0.07 -0.55 8.42 7.93 2cfxH1 LYS 50 HA -0.02 0.27 0.71 -0.75 4.32 4.52 2cfxH1 LYS 50 HB2 -0.04 -0.04 0.06 -0.04 1.87 1.81 2cfxH1 LYS 50 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.68 2cfxH1 LYS 50 HG2 -0.00 0.05 -0.12 -0.04 1.46 1.35 2cfxH1 LYS 50 HG3 -0.01 0.18 -0.20 -0.04 1.46 1.40 2cfxH1 LYS 50 HD2 0.00 -0.06 0.00 -0.04 1.69 1.60 2cfxH1 LYS 50 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 2cfxH1 LYS 50 HE2 -0.01 0.02 0.01 -0.04 2.99 2.98 2cfxH1 LYS 50 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2cfxH1 GLN 51 H -0.18 0.14 0.03 -0.55 8.47 7.91 2cfxH1 GLN 51 HA 0.00 0.10 0.52 -0.75 4.36 4.23 2cfxH1 GLN 51 HB2 -0.01 0.13 -0.39 -0.04 2.15 1.84 2cfxH1 GLN 51 HB3 -0.02 -0.06 -0.19 -0.04 2.02 1.70 2cfxH1 GLN 51 HG2 0.04 0.07 -0.28 -0.04 2.40 2.19 2cfxH1 GLN 51 HG3 0.04 0.02 0.06 -0.04 2.39 2.47 2cfxH1 GLN 51 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 2cfxH1 GLN 51 HE22 0.03 0.04 -0.06 -0.04 7.69 7.66 2cfxH1 TYR 52 H 0.21 0.21 0.07 -0.55 8.29 8.23 2cfxH1 TYR 52 HA 0.01 0.10 0.81 -0.75 4.56 4.72 2cfxH1 TYR 52 HB2 0.01 -0.02 0.15 -0.04 3.06 3.16 2cfxH1 TYR 52 HB3 0.01 0.05 0.02 -0.04 2.98 3.02 2cfxH1 TYR 52 HD2 0.01 0.01 0.01 -0.04 7.15 7.14 2cfxH1 TYR 52 HE2 0.01 0.01 -0.06 -0.04 6.85 6.76 2cfxH1 THR 53 H 0.05 0.17 0.08 -0.55 8.28 8.02 2cfxH1 THR 53 HA 0.05 0.26 0.84 -0.75 4.39 4.78 2cfxH1 THR 53 HB 0.01 -0.01 -0.36 -0.04 4.32 3.92 2cfxH1 THR 53 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 2cfxH1 LEU 54 H 0.02 0.27 0.15 -0.55 8.37 8.26 2cfxH1 LEU 54 HA 0.03 0.17 0.94 -0.75 4.35 4.73 2cfxH1 LEU 54 HB2 0.03 0.01 -0.21 -0.04 1.64 1.43 2cfxH1 LEU 54 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 2cfxH1 LEU 54 HG 0.02 0.07 -0.10 -0.04 1.64 1.59 2cfxH1 LEU 54 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 2cfxH1 LEU 54 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 2cfxH1 GLU 55 H 0.02 0.18 0.13 -0.55 8.60 8.38 2cfxH1 GLU 55 HA 0.02 0.22 1.13 -0.75 4.29 4.91 2cfxH1 GLU 55 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 2cfxH1 GLU 55 HB3 0.02 0.00 -0.17 -0.04 1.99 1.80 2cfxH1 GLU 55 HG2 0.02 0.00 0.05 -0.04 2.34 2.37 2cfxH1 GLU 55 HG3 0.02 0.03 -0.02 -0.04 2.34 2.33 2cfxH1 VAL 56 H 0.01 0.24 0.16 -0.55 8.24 8.10 2cfxH1 VAL 56 HA 0.01 0.14 0.63 -0.75 4.13 4.15 2cfxH1 VAL 56 HB 0.00 0.03 -0.03 -0.04 2.12 2.08 2cfxH1 VAL 56 HG13 -0.00 -0.01 -0.29 -0.04 0.97 0.63 2cfxH1 VAL 56 HG23 0.00 0.01 -0.23 -0.04 0.95 0.69 2cfxH1 ASP 57 H 0.00 0.23 0.11 -0.55 8.40 8.19 2cfxH1 ASP 57 HA 0.01 0.15 0.89 -0.75 4.63 4.93 2cfxH1 ASP 57 HB2 0.01 0.09 0.06 -0.04 2.71 2.83 2cfxH1 ASP 57 HB3 0.00 0.02 0.21 -0.04 2.70 2.89 2cfxH1 GLN 58 H -0.00 0.28 0.05 -0.55 8.47 8.25 2cfxH1 GLN 58 HA -0.01 0.07 0.35 -0.75 4.36 4.03 2cfxH1 GLN 58 HB2 -0.01 0.06 0.01 -0.04 2.15 2.16 2cfxH1 GLN 58 HB3 -0.02 0.08 0.01 -0.04 2.02 2.05 2cfxH1 GLN 58 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.39 2cfxH1 GLN 58 HG3 -0.02 0.04 0.00 -0.04 2.39 2.37 2cfxH1 GLN 58 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.89 2cfxH1 GLN 58 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.63 2cfxH1 LYS 59 H 0.00 0.09 -0.18 -0.55 8.42 7.77 2cfxH1 LYS 59 HA -0.00 0.09 0.00 -0.75 4.32 3.65 2cfxH1 LYS 60 H 0.00 0.09 -0.37 -0.55 8.42 7.58 2cfxH1 LYS 60 HA 0.00 0.12 0.40 -0.75 4.32 4.09 2cfxH1 LYS 60 HB2 0.00 0.06 0.10 -0.04 1.87 1.99 2cfxH1 LYS 60 HB3 0.00 0.03 0.07 -0.04 1.79 1.84 2cfxH1 LYS 60 HG2 0.00 0.04 0.00 -0.04 1.46 1.47 2cfxH1 LYS 60 HG3 0.00 -0.09 -0.10 -0.04 1.46 1.23 2cfxH1 LYS 60 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 2cfxH1 LYS 60 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 2cfxH1 LYS 60 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2cfxH1 LYS 60 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2cfxH1 LEU 61 H -0.00 0.19 -0.33 -0.55 8.37 7.68 2cfxH1 LEU 61 HA -0.00 0.14 0.73 -0.75 4.35 4.46 2cfxH1 LEU 61 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 2cfxH1 LEU 61 HB3 -0.01 -0.01 0.13 -0.04 1.64 1.71 2cfxH1 LEU 61 HG -0.00 0.01 -0.09 -0.04 1.64 1.52 2cfxH1 LEU 61 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2cfxH1 LEU 61 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 2cfxH1 GLY 62 H -0.00 0.40 -0.56 -0.55 8.43 7.72 2cfxH1 GLY 62 HA2 -0.00 0.01 0.29 -0.51 4.01 3.80 2cfxH1 GLY 62 HA3 -0.01 0.09 0.46 -0.51 4.01 4.04 2cfxH1 LEU 63 H -0.01 0.46 -0.27 -0.55 8.37 8.00 2cfxH1 LEU 63 HA -0.02 0.14 0.52 -0.75 4.35 4.23 2cfxH1 LEU 63 HB2 -0.03 -0.06 0.01 -0.04 1.64 1.52 2cfxH1 LEU 63 HB3 -0.04 -0.09 -0.19 -0.04 1.64 1.28 2cfxH1 LEU 63 HG -0.02 0.10 -0.40 -0.04 1.64 1.27 2cfxH1 LEU 63 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.73 2cfxH1 LEU 63 HD23 -0.03 0.02 -0.24 -0.04 0.89 0.60 2cfxH1 PRO 64 HA -0.00 -0.01 0.36 -0.51 4.44 4.27 2cfxH1 PRO 64 HB2 0.01 -0.02 0.07 -0.04 2.28 2.30 2cfxH1 PRO 64 HB3 0.00 0.00 0.07 -0.04 2.02 2.06 2cfxH1 PRO 64 HG2 0.00 -0.04 -0.05 -0.04 2.03 1.90 2cfxH1 PRO 64 HG3 0.00 0.02 0.07 -0.04 2.03 2.07 2cfxH1 PRO 64 HD2 -0.01 0.12 0.27 -0.04 3.68 4.02 2cfxH1 PRO 64 HD3 -0.01 0.15 -0.26 -0.04 3.65 3.49 2cfxH1 VAL 65 H -0.02 0.56 -0.23 -0.55 8.24 8.00 2cfxH1 VAL 65 HA -0.01 0.16 0.81 -0.75 4.13 4.33 2cfxH1 VAL 65 HB -0.02 -0.03 -0.19 -0.04 2.12 1.83 2cfxH1 VAL 65 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.66 2cfxH1 VAL 65 HG23 0.00 -0.03 -0.23 -0.04 0.95 0.65 2cfxH1 SER 66 H -0.03 0.24 0.21 -0.55 8.46 8.33 2cfxH1 SER 66 HA -0.08 0.39 0.91 -0.75 4.49 4.96 2cfxH1 SER 66 HB2 -0.03 -0.06 0.06 -0.04 3.95 3.89 2cfxH1 SER 66 HB3 -0.06 0.02 0.03 -0.04 3.93 3.89 2cfxH1 CYS 67 H -0.12 0.60 0.33 -0.55 8.50 8.77 2cfxH1 CYS 67 HA -0.05 0.17 1.00 -0.75 4.58 4.95 2cfxH1 CYS 67 HB2 -0.10 -0.05 -0.07 -0.04 2.97 2.71 2cfxH1 CYS 67 HB3 -0.03 0.07 -0.13 -0.04 2.97 2.84 2cfxH1 ILE 68 H 0.04 0.47 0.29 -0.55 8.25 8.50 2cfxH1 ILE 68 HA 0.01 0.29 1.06 -0.75 4.18 4.79 2cfxH1 ILE 68 HB 0.17 -0.05 0.15 -0.04 1.89 2.12 2cfxH1 ILE 68 HG12 0.06 -0.03 0.01 -0.04 1.49 1.50 2cfxH1 ILE 68 HG13 0.11 -0.01 0.01 -0.04 1.21 1.27 2cfxH1 ILE 68 HG23 0.21 0.00 -0.09 -0.04 0.93 1.01 2cfxH1 ILE 68 HD13 0.16 0.01 -0.03 -0.04 0.88 0.98 2cfxH1 VAL 69 H 0.08 0.79 0.32 -0.55 8.24 8.88 2cfxH1 VAL 69 HA 0.07 0.32 1.16 -0.75 4.13 4.93 2cfxH1 VAL 69 HB 0.14 -0.04 -0.05 -0.04 2.12 2.13 2cfxH1 VAL 69 HG13 0.25 -0.00 -0.28 -0.04 0.97 0.89 2cfxH1 VAL 69 HG23 0.08 -0.02 -0.32 -0.04 0.95 0.65 2cfxH1 GLU 70 H 0.07 0.58 0.34 -0.55 8.60 9.05 2cfxH1 GLU 70 HA 0.17 0.34 1.28 -0.75 4.29 5.32 2cfxH1 GLU 70 HB2 0.09 -0.11 0.13 -0.04 2.09 2.15 2cfxH1 GLU 70 HB3 0.12 0.01 0.08 -0.04 1.99 2.16 2cfxH1 GLU 70 HG2 0.21 0.02 -0.03 -0.04 2.34 2.49 2cfxH1 GLU 70 HG3 0.25 0.06 0.04 -0.04 2.34 2.65 2cfxH1 ALA 71 H 0.16 0.67 0.35 -0.55 8.40 9.04 2cfxH1 ALA 71 HA 0.07 0.43 1.05 -0.75 4.34 5.14 2cfxH1 ALA 71 HB3 0.11 -0.01 -0.11 -0.04 1.41 1.35 2cfxH1 THR 72 H -0.01 0.81 0.28 -0.55 8.28 8.81 2cfxH1 THR 72 HA -0.03 -0.00 0.83 -0.75 4.39 4.43 2cfxH1 THR 72 HB -0.00 0.01 0.27 -0.04 4.32 4.55 2cfxH1 THR 72 HG23 0.01 0.01 -0.17 -0.04 1.22 1.03 2cfxH1 VAL 73 H -0.12 0.09 0.08 -0.55 8.24 7.74 2cfxH1 VAL 73 HA -0.17 0.20 0.48 -0.75 4.13 3.87 2cfxH1 VAL 73 HB -0.51 -0.06 0.08 -0.04 2.12 1.59 2cfxH1 VAL 73 HG13 -0.54 0.00 -0.37 -0.04 0.97 0.03 2cfxH1 VAL 73 HG23 -0.32 0.00 -0.03 -0.04 0.95 0.57 2cfxH1 LYS 74 H -0.06 0.78 0.36 -0.55 8.42 8.95 2cfxH1 LYS 74 HA -0.07 0.09 0.85 -0.75 4.32 4.44 2cfxH1 LYS 74 HB2 -0.06 0.18 -0.17 -0.04 1.87 1.78 2cfxH1 LYS 74 HB3 -0.06 -0.05 -0.03 -0.04 1.79 1.61 2cfxH1 LYS 74 HG2 -0.05 -0.07 -0.01 -0.04 1.46 1.29 2cfxH1 LYS 74 HG3 -0.05 -0.08 -0.17 -0.04 1.46 1.13 2cfxH1 LYS 74 HD2 -0.09 0.20 -0.34 -0.04 1.69 1.43 2cfxH1 LYS 74 HD3 -0.08 -0.05 -0.07 -0.04 1.68 1.44 2cfxH1 LYS 74 HE2 -0.05 -0.09 -0.05 -0.04 2.99 2.75 2cfxH1 LYS 74 HE3 -0.05 -0.12 -0.22 -0.04 2.99 2.56 2cfxH1 ASN 75 H -0.05 0.16 0.14 -0.55 8.53 8.23 2cfxH1 ASN 75 HA -0.03 0.04 0.31 -0.75 4.76 4.32 2cfxH1 ASN 75 HB2 -0.03 0.10 0.09 -0.04 2.88 3.00 2cfxH1 ASN 75 HB3 -0.02 -0.00 0.18 -0.04 2.79 2.91 2cfxH1 ASN 75 HD21 -0.04 0.03 0.03 -0.04 7.03 7.00 2cfxH1 ASN 75 HD22 -0.03 -0.01 0.06 -0.04 7.74 7.72 2cfxH1 ALA 76 H -0.08 0.14 -0.43 -0.55 8.40 7.47 2cfxH1 ALA 76 HA -0.12 0.03 0.17 -0.75 4.34 3.66 2cfxH1 ALA 76 HB3 0.04 0.04 0.02 -0.04 1.41 1.47 2cfxH1 ASP 77 H -0.14 0.47 -0.55 -0.55 8.40 7.64 2cfxH1 ASP 77 HA 0.04 0.12 0.81 -0.75 4.63 4.84 2cfxH1 ASP 77 HB2 -0.00 0.18 0.03 -0.04 2.71 2.88 2cfxH1 ASP 77 HB3 0.03 0.07 0.25 -0.04 2.70 3.00 2cfxH1 TYR 78 H 0.16 0.36 0.00 -0.55 8.29 8.26 2cfxH1 TYR 78 HA 0.22 0.11 0.60 -0.75 4.56 4.73 2cfxH1 TYR 78 HB2 0.10 0.01 0.09 -0.04 3.06 3.23 2cfxH1 TYR 78 HB3 0.18 0.04 -0.03 -0.04 2.98 3.13 2cfxH1 TYR 78 HD2 0.15 0.07 0.01 -0.04 7.15 7.33 2cfxH1 TYR 78 HE2 -0.02 0.01 -0.00 -0.04 6.85 6.79 2cfxH1 GLU 79 H 0.21 0.15 0.01 -0.55 8.60 8.43 2cfxH1 GLU 79 HA 0.14 0.13 0.64 -0.75 4.29 4.45 2cfxH1 GLU 79 HB2 0.11 -0.01 0.11 -0.04 2.09 2.25 2cfxH1 GLU 79 HB3 0.08 0.07 -0.03 -0.04 1.99 2.06 2cfxH1 GLU 79 HG2 0.11 0.02 0.05 -0.04 2.34 2.48 2cfxH1 GLU 79 HG3 0.12 -0.00 0.07 -0.04 2.34 2.48 2cfxH1 ARG 80 H 0.12 0.14 -0.23 -0.55 8.46 7.94 2cfxH1 ARG 80 HA 0.07 0.08 0.39 -0.75 4.34 4.13 2cfxH1 ARG 80 HB2 0.10 -0.03 0.08 -0.04 1.90 2.01 2cfxH1 ARG 80 HB3 0.15 0.14 0.08 -0.04 1.80 2.13 2cfxH1 ARG 80 HG2 0.32 0.01 -0.08 -0.04 1.67 1.88 2cfxH1 ARG 80 HG3 0.16 -0.02 0.04 -0.04 1.67 1.81 2cfxH1 ARG 80 HD2 0.15 0.00 -0.03 -0.04 3.22 3.30 2cfxH1 ARG 80 HD3 0.09 -0.03 0.01 -0.04 3.22 3.24 2cfxH1 PHE 81 H 0.22 0.13 -0.51 -0.55 8.34 7.63 2cfxH1 PHE 81 HA -0.05 0.08 0.29 -0.75 4.62 4.19 2cfxH1 PHE 81 HB2 0.02 0.12 0.08 -0.04 3.15 3.34 2cfxH1 PHE 81 HB3 0.04 0.05 0.14 -0.04 3.06 3.25 2cfxH1 PHE 81 HD2 -0.12 0.05 -0.20 -0.04 7.28 6.97 2cfxH1 PHE 81 HE2 -0.51 0.03 -0.17 -0.04 7.38 6.69 2cfxH1 PHE 81 HZ -0.08 -0.01 -0.16 -0.04 7.32 7.03 2cfxH1 LYS 82 H 0.16 0.46 -0.09 -0.55 8.42 8.39 2cfxH1 LYS 82 HA -0.18 0.02 0.46 -0.75 4.32 3.87 2cfxH1 LYS 82 HB2 0.14 0.02 0.12 -0.04 1.87 2.11 2cfxH1 LYS 82 HB3 0.07 0.03 0.18 -0.04 1.79 2.03 2cfxH1 LYS 82 HG2 -0.00 0.02 -0.28 -0.04 1.46 1.16 2cfxH1 LYS 82 HG3 -0.02 -0.01 -0.05 -0.04 1.46 1.34 2cfxH1 LYS 82 HD2 0.11 -0.01 -0.01 -0.04 1.69 1.74 2cfxH1 LYS 82 HD3 0.08 -0.04 -0.01 -0.04 1.68 1.67 2cfxH1 LYS 82 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 2cfxH1 LYS 82 HE3 0.02 0.02 -0.04 -0.04 2.99 2.94 2cfxH1 SER 83 H -0.03 0.46 -0.19 -0.55 8.46 8.15 2cfxH1 SER 83 HA -0.08 0.05 0.51 -0.75 4.49 4.21 2cfxH1 SER 83 HB2 -0.03 0.07 0.09 -0.04 3.95 4.03 2cfxH1 SER 83 HB3 -0.04 -0.02 -0.03 -0.04 3.93 3.80 2cfxH1 TYR 84 H -0.17 0.52 -0.13 -0.55 8.29 7.96 2cfxH1 TYR 84 HA -0.35 0.00 0.44 -0.75 4.56 3.90 2cfxH1 TYR 84 HB2 -1.17 0.01 0.11 -0.04 3.06 1.96 2cfxH1 TYR 84 HB3 -0.81 0.07 0.19 -0.04 2.98 2.38 2cfxH1 TYR 84 HD2 -0.52 -0.02 -0.05 -0.04 7.15 6.52 2cfxH1 TYR 84 HE2 -0.12 -0.04 -0.11 -0.04 6.85 6.55 2cfxH1 ILE 85 H -0.59 0.66 -0.03 -0.55 8.25 7.75 2cfxH1 ILE 85 HA -0.57 -0.02 0.38 -0.75 4.18 3.21 2cfxH1 ILE 85 HB -0.51 0.06 0.10 -0.04 1.89 1.51 2cfxH1 ILE 85 HG12 -1.37 0.09 0.01 -0.04 1.49 0.18 2cfxH1 ILE 85 HG13 -0.68 -0.08 -0.08 -0.04 1.21 0.33 2cfxH1 ILE 85 HG23 -0.21 -0.02 -0.19 -0.04 0.93 0.48 2cfxH1 ILE 85 HD13 -0.13 -0.01 -0.05 -0.04 0.88 0.65 2cfxH1 GLN 86 H -0.26 0.53 -0.35 -0.55 8.47 7.84 2cfxH1 GLN 86 HA -0.15 0.05 0.63 -0.75 4.36 4.14 2cfxH1 GLN 86 HB2 -0.12 0.13 0.16 -0.04 2.15 2.28 2cfxH1 GLN 86 HB3 -0.09 -0.09 0.12 -0.04 2.02 1.92 2cfxH1 GLN 86 HG2 -0.09 -0.03 0.03 -0.04 2.40 2.27 2cfxH1 GLN 86 HG3 -0.12 0.04 0.01 -0.04 2.39 2.28 2cfxH1 GLN 86 HE21 -0.02 -0.08 -0.06 -0.04 6.97 6.76 2cfxH1 GLN 86 HE22 -0.06 0.09 -0.09 -0.04 7.69 7.59 2cfxH1 THR 87 H -0.29 0.58 -0.31 -0.55 8.28 7.72 2cfxH1 THR 87 HA -0.12 0.08 0.72 -0.75 4.39 4.32 2cfxH1 THR 87 HB -0.11 -0.11 0.16 -0.04 4.32 4.22 2cfxH1 THR 87 HG23 -0.10 0.07 -0.03 -0.04 1.22 1.12 2cfxH1 LEU 88 H -0.22 0.39 -0.33 -0.55 8.37 7.66 2cfxH1 LEU 88 HA -0.15 0.18 0.84 -0.75 4.35 4.47 2cfxH1 LEU 88 HB2 -0.22 0.16 0.14 -0.04 1.64 1.68 2cfxH1 LEU 88 HB3 -0.12 0.03 -0.05 -0.04 1.64 1.45 2cfxH1 LEU 88 HG -0.70 0.16 -0.08 -0.04 1.64 0.98 2cfxH1 LEU 88 HD13 -0.09 -0.03 -0.08 -0.04 0.93 0.69 2cfxH1 LEU 88 HD23 -0.31 -0.01 -0.13 -0.04 0.89 0.40 2cfxH1 PRO 89 HA -0.07 0.08 0.64 -0.51 4.44 4.58 2cfxH1 PRO 89 HB2 -0.05 0.00 -0.03 -0.04 2.28 2.16 2cfxH1 PRO 89 HB3 -0.05 0.02 0.09 -0.04 2.02 2.05 2cfxH1 PRO 89 HG2 -0.04 -0.01 0.06 -0.04 2.03 2.00 2cfxH1 PRO 89 HG3 -0.04 0.02 0.08 -0.04 2.03 2.05 2cfxH1 PRO 89 HD2 -0.05 0.05 0.22 -0.04 3.68 3.85 2cfxH1 PRO 89 HD3 -0.06 0.23 0.24 -0.04 3.65 4.02 2cfxH1 ASN 90 H -0.08 0.15 0.17 -0.55 8.53 8.22 2cfxH1 ASN 90 HA -0.08 0.01 0.27 -0.75 4.76 4.20 2cfxH1 ASN 90 HB2 -0.10 0.26 -0.17 -0.04 2.88 2.84 2cfxH1 ASN 90 HB3 -0.10 -0.08 0.27 -0.04 2.79 2.84 2cfxH1 ASN 90 HD21 -0.04 -0.01 -0.08 -0.04 7.03 6.86 2cfxH1 ASN 90 HD22 -0.06 0.07 -0.14 -0.04 7.74 7.57 2cfxH1 ILE 91 H -0.12 0.21 -0.21 -0.55 8.25 7.59 2cfxH1 ILE 91 HA -0.22 0.17 0.93 -0.75 4.18 4.31 2cfxH1 ILE 91 HB -0.13 0.06 0.10 -0.04 1.89 1.87 2cfxH1 ILE 91 HG12 -0.14 0.09 -0.36 -0.04 1.49 1.04 2cfxH1 ILE 91 HG13 -0.14 0.03 -0.05 -0.04 1.21 1.01 2cfxH1 ILE 91 HG23 -0.14 -0.03 -0.10 -0.04 0.93 0.61 2cfxH1 ILE 91 HD13 -0.25 -0.01 -0.17 -0.04 0.88 0.40 2cfxH1 GLU 92 H -0.25 0.37 0.18 -0.55 8.60 8.36 2cfxH1 GLU 92 HA -0.07 0.07 0.51 -0.75 4.29 4.05 2cfxH1 GLU 92 HB2 -0.14 -0.02 0.03 -0.04 2.09 1.92 2cfxH1 GLU 92 HB3 -0.31 -0.04 0.08 -0.04 1.99 1.67 2cfxH1 GLU 92 HG2 0.13 0.00 -0.07 -0.04 2.34 2.36 2cfxH1 GLU 92 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 2cfxH1 PHE 93 H -0.44 0.25 0.11 -0.55 8.34 7.71 2cfxH1 PHE 93 HA -0.19 0.14 0.32 -0.75 4.62 4.14 2cfxH1 PHE 93 HB2 -0.68 -0.02 0.07 -0.04 3.15 2.48 2cfxH1 PHE 93 HB3 -0.14 0.17 0.04 -0.04 3.06 3.09 2cfxH1 PHE 93 HD2 -0.09 0.10 -0.29 -0.04 7.28 6.95 2cfxH1 PHE 93 HE2 0.12 0.00 -0.26 -0.04 7.38 7.21 2cfxH1 PHE 93 HZ 0.10 0.01 -0.15 -0.04 7.32 7.24 2cfxH1 CYS 94 H -0.16 0.28 0.04 -0.55 8.50 8.11 2cfxH1 CYS 94 HA 0.16 0.18 0.66 -0.75 4.58 4.83 2cfxH1 CYS 94 HB2 -0.01 0.08 -0.13 -0.04 2.97 2.87 2cfxH1 CYS 94 HB3 -0.00 0.00 0.05 -0.04 2.97 2.98 2cfxH1 TYR 95 H 0.35 0.68 0.29 -0.55 8.29 9.06 2cfxH1 TYR 95 HA 0.17 0.14 0.76 -0.75 4.56 4.88 2cfxH1 TYR 95 HB2 0.11 -0.06 0.10 -0.04 3.06 3.18 2cfxH1 TYR 95 HB3 0.05 0.11 -0.03 -0.04 2.98 3.07 2cfxH1 TYR 95 HD2 -0.04 0.04 -0.01 -0.04 7.15 7.10 2cfxH1 TYR 95 HE2 -0.79 0.01 -0.04 -0.04 6.85 5.99 2cfxH1 ARG 96 H 0.23 0.14 0.19 -0.55 8.46 8.47 2cfxH1 ARG 96 HA -0.33 0.30 0.98 -0.75 4.34 4.54 2cfxH1 ARG 96 HB2 0.03 -0.03 0.12 -0.04 1.90 1.98 2cfxH1 ARG 96 HB3 0.02 -0.05 0.18 -0.04 1.80 1.91 2cfxH1 ARG 96 HG2 -0.14 -0.07 0.01 -0.04 1.67 1.43 2cfxH1 ARG 96 HG3 -0.21 0.14 -0.01 -0.04 1.67 1.55 2cfxH1 ARG 96 HD2 -0.79 0.23 0.14 -0.04 3.22 2.77 2cfxH1 ARG 96 HD3 -0.50 -0.07 0.03 -0.04 3.22 2.63 2cfxH1 ILE 97 H -0.15 0.67 0.18 -0.55 8.25 8.40 2cfxH1 ILE 97 HA -0.03 0.21 1.07 -0.75 4.18 4.68 2cfxH1 ILE 97 HB -0.00 0.09 -0.03 -0.04 1.89 1.91 2cfxH1 ILE 97 HG12 0.06 -0.10 -0.40 -0.04 1.49 1.01 2cfxH1 ILE 97 HG13 -0.02 0.14 -0.50 -0.04 1.21 0.79 2cfxH1 ILE 97 HG23 0.04 -0.03 -0.23 -0.04 0.93 0.68 2cfxH1 ILE 97 HD13 0.05 -0.01 -0.30 -0.04 0.88 0.58 2cfxH1 ALA 98 H -0.03 0.09 0.14 -0.55 8.40 8.05 2cfxH1 ALA 98 HA -0.04 0.15 0.74 -0.75 4.34 4.44 2cfxH1 ALA 98 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 2cfxH1 GLY 99 H -0.02 0.43 0.22 -0.55 8.43 8.51 2cfxH1 GLY 99 HA2 -0.00 -0.00 0.24 -0.51 4.01 3.73 2cfxH1 GLY 99 HA3 -0.00 0.08 0.79 -0.51 4.01 4.37 2cfxH1 ALA 100 H 0.01 0.05 0.12 -0.55 8.40 8.04 2cfxH1 ALA 100 HA 0.01 0.14 0.59 -0.75 4.34 4.32 2cfxH1 ALA 100 HB3 0.02 -0.01 0.00 -0.04 1.41 1.38 2cfxH1 ALA 101 H 0.02 -0.03 -0.02 -0.55 8.40 7.83 2cfxH1 ALA 101 HA 0.02 0.10 0.61 -0.75 4.34 4.32 2cfxH1 ALA 101 HB3 0.06 0.02 -0.03 -0.04 1.41 1.41 2cfxH1 CYS 102 H 0.01 0.65 0.45 -0.55 8.50 9.06 2cfxH1 CYS 102 HA -0.11 0.21 0.71 -0.75 4.58 4.64 2cfxH1 CYS 102 HB2 0.01 0.05 0.12 -0.04 2.97 3.11 2cfxH1 CYS 102 HB3 -0.15 -0.01 0.06 -0.04 2.97 2.83 2cfxH1 TYR 103 H 0.10 0.38 0.33 -0.55 8.29 8.55 2cfxH1 TYR 103 HA 0.12 0.41 1.08 -0.75 4.56 5.42 2cfxH1 TYR 103 HB2 0.07 -0.12 -0.05 -0.04 3.06 2.92 2cfxH1 TYR 103 HB3 0.20 0.04 -0.12 -0.04 2.98 3.05 2cfxH1 TYR 103 HD2 -0.11 -0.00 -0.39 -0.04 7.15 6.60 2cfxH1 TYR 103 HE2 0.04 -0.03 -0.11 -0.04 6.85 6.70 2cfxH1 MET 104 H 0.34 0.48 0.26 -0.55 8.47 9.00 2cfxH1 MET 104 HA 0.25 0.26 0.94 -0.75 4.52 5.21 2cfxH1 MET 104 HB2 0.20 -0.02 -0.02 -0.04 2.15 2.28 2cfxH1 MET 104 HB3 0.38 -0.04 0.10 -0.04 2.03 2.42 2cfxH1 MET 104 HG2 0.23 -0.02 -0.06 -0.04 2.63 2.73 2cfxH1 MET 104 HG3 0.32 0.07 -0.06 -0.04 2.56 2.85 2cfxH1 MET 104 HE3 0.08 -0.01 -0.07 -0.04 2.10 2.06 2cfxH1 LEU 105 H 0.21 0.67 0.32 -0.55 8.37 9.02 2cfxH1 LEU 105 HA 0.14 0.16 0.62 -0.75 4.35 4.52 2cfxH1 LEU 105 HB2 -0.13 0.15 0.25 -0.04 1.64 1.87 2cfxH1 LEU 105 HB3 0.10 -0.05 0.21 -0.04 1.64 1.85 2cfxH1 LEU 105 HG 0.18 0.02 -0.01 -0.04 1.64 1.79 2cfxH1 LEU 105 HD13 -0.01 -0.02 -0.24 -0.04 0.93 0.62 2cfxH1 LEU 105 HD23 0.24 0.00 -0.12 -0.04 0.89 0.97 2cfxH1 LYS 106 H -0.93 0.34 0.27 -0.55 8.42 7.55 2cfxH1 LYS 106 HA -0.30 0.36 0.98 -0.75 4.32 4.61 2cfxH1 LYS 106 HB2 -0.85 -0.01 0.05 -0.04 1.87 1.02 2cfxH1 LYS 106 HB3 -1.08 -0.10 0.15 -0.04 1.79 0.72 2cfxH1 LYS 106 HG2 -0.25 0.03 -0.19 -0.04 1.46 1.01 2cfxH1 LYS 106 HG3 -0.17 0.05 -0.02 -0.04 1.46 1.28 2cfxH1 LYS 106 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.60 2cfxH1 LYS 106 HD3 -0.16 -0.03 -0.06 -0.04 1.68 1.40 2cfxH1 LYS 106 HE2 -0.08 0.02 -0.11 -0.04 2.99 2.78 2cfxH1 LYS 106 HE3 -0.03 -0.02 -0.09 -0.04 2.99 2.81 2cfxH1 ILE 107 H -0.26 0.44 0.26 -0.55 8.25 8.15 2cfxH1 ILE 107 HA -0.29 0.31 1.07 -0.75 4.18 4.52 2cfxH1 ILE 107 HB -0.63 -0.01 -0.01 -0.04 1.89 1.19 2cfxH1 ILE 107 HG12 -0.27 0.01 -0.32 -0.04 1.49 0.86 2cfxH1 ILE 107 HG13 -0.32 0.20 0.06 -0.04 1.21 1.11 2cfxH1 ILE 107 HG23 -0.40 -0.03 -0.08 -0.04 0.93 0.38 2cfxH1 ILE 107 HD13 -0.61 -0.03 -0.08 -0.04 0.88 0.12 2cfxH1 ASN 108 H -0.17 0.62 0.31 -0.55 8.53 8.74 2cfxH1 ASN 108 HA -0.10 0.24 1.03 -0.75 4.76 5.18 2cfxH1 ASN 108 HB2 -0.09 -0.00 0.15 -0.04 2.88 2.90 2cfxH1 ASN 108 HB3 -0.06 0.04 0.07 -0.04 2.79 2.80 2cfxH1 ASN 108 HD21 -0.07 -0.03 -0.07 -0.04 7.03 6.82 2cfxH1 ASN 108 HD22 -0.09 0.03 -0.03 -0.04 7.74 7.61 2cfxH1 ALA 109 H -0.06 0.73 0.24 -0.55 8.40 8.76 2cfxH1 ALA 109 HA -0.06 0.22 0.89 -0.75 4.34 4.63 2cfxH1 ALA 109 HB3 -0.06 -0.02 -0.22 -0.04 1.41 1.07 2cfxH1 GLU 110 H -0.02 0.15 0.18 -0.55 8.60 8.37 2cfxH1 GLU 110 HA -0.01 0.30 0.69 -0.75 4.29 4.52 2cfxH1 GLU 110 HB2 -0.00 -0.09 0.03 -0.04 2.09 1.98 2cfxH1 GLU 110 HB3 -0.01 0.21 0.24 -0.04 1.99 2.39 2cfxH1 GLU 110 HG2 -0.01 0.10 0.07 -0.04 2.34 2.46 2cfxH1 GLU 110 HG3 -0.01 -0.12 0.18 -0.04 2.34 2.35 2cfxH1 SER 111 H -0.01 0.12 -0.06 -0.55 8.46 7.96 2cfxH1 SER 111 HA 0.00 0.23 0.62 -0.75 4.49 4.58 2cfxH1 SER 111 HB2 0.01 -0.06 0.09 -0.04 3.95 3.95 2cfxH1 SER 111 HB3 0.00 0.28 -0.24 -0.04 3.93 3.93 2cfxH1 LEU 112 H 0.01 0.27 0.13 -0.55 8.37 8.23 2cfxH1 LEU 112 HA 0.01 0.10 0.53 -0.75 4.35 4.24 2cfxH1 LEU 112 HB2 0.01 -0.00 0.11 -0.04 1.64 1.72 2cfxH1 LEU 112 HB3 0.02 0.05 -0.00 -0.04 1.64 1.67 2cfxH1 LEU 112 HG 0.01 -0.01 0.08 -0.04 1.64 1.68 2cfxH1 LEU 112 HD13 0.02 0.03 0.03 -0.04 0.93 0.96 2cfxH1 LEU 112 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 2cfxH1 GLU 113 H 0.01 0.12 -0.16 -0.55 8.60 8.02 2cfxH1 GLU 113 HA 0.02 0.11 0.50 -0.75 4.29 4.17 2cfxH1 GLU 113 HB2 0.01 -0.02 0.02 -0.04 2.09 2.06 2cfxH1 GLU 113 HB3 0.02 0.08 -0.01 -0.04 1.99 2.03 2cfxH1 GLU 113 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 2cfxH1 GLU 113 HG3 0.01 0.04 0.00 -0.04 2.34 2.36 2cfxH1 ALA 114 H 0.01 0.04 -0.27 -0.55 8.40 7.64 2cfxH1 ALA 114 HA 0.03 0.11 0.55 -0.75 4.34 4.28 2cfxH1 ALA 114 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 2cfxH1 VAL 115 H 0.02 0.34 -0.23 -0.55 8.24 7.82 2cfxH1 VAL 115 HA 0.08 0.08 0.48 -0.75 4.13 4.02 2cfxH1 VAL 115 HB 0.03 0.12 0.10 -0.04 2.12 2.33 2cfxH1 VAL 115 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.82 2cfxH1 VAL 115 HG23 -0.03 0.04 -0.13 -0.04 0.95 0.79 2cfxH1 GLU 116 H 0.05 0.44 -0.09 -0.55 8.60 8.45 2cfxH1 GLU 116 HA 0.05 0.02 0.41 -0.75 4.29 4.02 2cfxH1 GLU 116 HB2 0.03 -0.00 0.12 -0.04 2.09 2.19 2cfxH1 GLU 116 HB3 0.03 0.12 0.19 -0.04 1.99 2.29 2cfxH1 GLU 116 HG2 0.02 0.03 -0.31 -0.04 2.34 2.03 2cfxH1 GLU 116 HG3 0.02 -0.02 0.04 -0.04 2.34 2.33 2cfxH1 ASP 117 H 0.06 0.52 -0.15 -0.55 8.40 8.27 2cfxH1 ASP 117 HA 0.04 0.02 0.51 -0.75 4.63 4.44 2cfxH1 ASP 117 HB2 0.07 0.12 0.11 -0.04 2.71 2.97 2cfxH1 ASP 117 HB3 0.05 -0.01 0.00 -0.04 2.70 2.70 2cfxH1 PHE 118 H 0.20 0.48 -0.15 -0.55 8.34 8.32 2cfxH1 PHE 118 HA 0.06 0.05 0.64 -0.75 4.62 4.61 2cfxH1 PHE 118 HB2 0.01 0.02 0.08 -0.04 3.15 3.22 2cfxH1 PHE 118 HB3 0.01 0.03 0.17 -0.04 3.06 3.22 2cfxH1 PHE 118 HD2 0.01 0.05 -0.09 -0.04 7.28 7.21 2cfxH1 PHE 118 HE2 0.01 -0.01 -0.15 -0.04 7.38 7.19 2cfxH1 PHE 118 HZ 0.08 -0.03 -0.16 -0.04 7.32 7.17 2cfxH1 ILE 119 H 0.13 0.60 -0.08 -0.55 8.25 8.35 2cfxH1 ILE 119 HA -0.24 0.00 0.13 -0.75 4.18 3.32 2cfxH1 ILE 119 HB 0.02 0.08 0.09 -0.04 1.89 2.04 2cfxH1 ILE 119 HG12 0.13 -0.06 -0.08 -0.04 1.49 1.44 2cfxH1 ILE 119 HG13 0.19 0.22 -0.02 -0.04 1.21 1.56 2cfxH1 ILE 119 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2cfxH1 ILE 119 HD13 0.04 -0.03 -0.07 -0.04 0.88 0.78 2cfxH1 ASN 120 H -0.01 0.58 -0.11 -0.55 8.53 8.45 2cfxH1 ASN 120 HA -0.05 0.01 0.57 -0.75 4.76 4.53 2cfxH1 ASN 120 HB2 -0.01 0.07 0.11 -0.04 2.88 3.01 2cfxH1 ASN 120 HB3 -0.02 -0.05 -0.00 -0.04 2.79 2.67 2cfxH1 ASN 120 HD21 0.00 -0.07 -0.06 -0.04 7.03 6.86 2cfxH1 ASN 120 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.65 2cfxH1 LYS 121 H -0.03 0.61 -0.11 -0.55 8.42 8.33 2cfxH1 LYS 121 HA -0.01 0.00 0.47 -0.75 4.32 4.02 2cfxH1 THR 122 H -0.21 0.40 -0.43 -0.55 8.28 7.49 2cfxH1 THR 122 HA -0.30 0.19 0.74 -0.75 4.39 4.26 2cfxH1 THR 122 HB 0.02 -0.07 -0.01 -0.04 4.32 4.22 2cfxH1 THR 122 HG23 -1.04 0.13 -0.03 -0.04 1.22 0.24 2cfxH1 SER 123 H -0.14 0.33 -0.28 -0.55 8.46 7.83 2cfxH1 SER 123 HA -0.09 0.24 0.23 -0.75 4.49 4.12 2cfxH1 SER 123 HB2 -0.11 0.01 -0.10 -0.04 3.95 3.70 2cfxH1 SER 123 HB3 -0.08 -0.11 0.05 -0.04 3.93 3.75 2cfxH1 PRO 124 HA -0.27 0.02 0.62 -0.51 4.44 4.31 2cfxH1 PRO 124 HB2 -1.28 0.04 -0.10 -0.04 2.28 0.91 2cfxH1 PRO 124 HB3 -0.47 -0.04 0.06 -0.04 2.02 1.53 2cfxH1 PRO 124 HG2 -0.32 0.07 0.04 -0.04 2.03 1.78 2cfxH1 PRO 124 HG3 -0.23 -0.03 0.05 -0.04 2.03 1.77 2cfxH1 PRO 124 HD2 -0.27 0.32 -0.32 -0.04 3.68 3.37 2cfxH1 PRO 124 HD3 -0.18 0.15 0.02 -0.04 3.65 3.60 2cfxH1 TYR 125 H -0.31 0.44 -0.25 -0.55 8.29 7.62 2cfxH1 TYR 125 HA -0.06 0.10 0.81 -0.75 4.56 4.66 2cfxH1 TYR 125 HB2 -0.11 0.17 0.07 -0.04 3.06 3.15 2cfxH1 TYR 125 HB3 0.11 -0.14 0.01 -0.04 2.98 2.92 2cfxH1 TYR 125 HD2 -0.50 0.05 -0.05 -0.04 7.15 6.61 2cfxH1 TYR 125 HE2 -0.39 0.05 -0.02 -0.04 6.85 6.45 2cfxH1 ALA 126 H 0.01 0.46 0.06 -0.55 8.40 8.38 2cfxH1 ALA 126 HA -0.02 0.08 0.81 -0.75 4.34 4.45 2cfxH1 ALA 126 HB3 0.06 -0.03 -0.26 -0.04 1.41 1.13 2cfxH1 GLN 127 H -0.03 0.51 0.27 -0.55 8.47 8.68 2cfxH1 GLN 127 HA -0.02 0.14 0.81 -0.75 4.36 4.53 2cfxH1 GLN 127 HB2 -0.01 -0.07 0.07 -0.04 2.15 2.09 2cfxH1 GLN 127 HB3 -0.01 0.02 0.04 -0.04 2.02 2.04 2cfxH1 GLN 127 HG2 -0.03 0.03 0.05 -0.04 2.40 2.42 2cfxH1 GLN 127 HG3 -0.03 0.03 0.05 -0.04 2.39 2.40 2cfxH1 GLN 127 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.89 2cfxH1 GLN 127 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 2cfxH1 THR 128 H -0.00 0.24 0.18 -0.55 8.28 8.14 2cfxH1 THR 128 HA 0.05 0.44 1.02 -0.75 4.39 5.14 2cfxH1 THR 128 HB 0.09 -0.02 -0.11 -0.04 4.32 4.25 2cfxH1 THR 128 HG23 0.03 0.03 -0.35 -0.04 1.22 0.89 2cfxH1 VAL 129 H 0.02 0.49 0.28 -0.55 8.24 8.48 2cfxH1 VAL 129 HA -0.08 0.13 0.50 -0.75 4.13 3.93 2cfxH1 VAL 129 HB -0.05 -0.07 0.15 -0.04 2.12 2.11 2cfxH1 VAL 129 HG13 -0.20 0.01 -0.07 -0.04 0.97 0.67 2cfxH1 VAL 129 HG23 0.01 0.02 -0.08 -0.04 0.95 0.85 2cfxH1 THR 130 H -0.15 0.22 0.06 -0.55 8.28 7.87 2cfxH1 THR 130 HA -0.09 0.23 0.83 -0.75 4.39 4.61 2cfxH1 THR 130 HB -0.03 -0.02 0.07 -0.04 4.32 4.31 2cfxH1 THR 130 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.97 2cfxH1 HIS 131 H -0.02 0.80 0.30 -0.55 8.41 8.93 2cfxH1 HIS 131 HA -0.05 0.09 0.82 -0.75 4.63 4.73 2cfxH1 HIS 131 HB2 -0.02 -0.07 0.23 -0.04 3.26 3.36 2cfxH1 HIS 131 HB3 -0.05 0.03 0.07 -0.04 3.20 3.20 2cfxH1 HIS 131 HD2 0.04 0.01 -0.16 -0.04 6.97 6.81 2cfxH1 HIS 131 HE1 0.02 -0.01 -0.08 -0.04 7.75 7.64 2cfxH1 VAL 132 H -0.08 0.13 0.11 -0.55 8.24 7.85 2cfxH1 VAL 132 HA -0.08 0.12 0.73 -0.75 4.13 4.15 2cfxH1 VAL 132 HB -0.22 -0.02 0.08 -0.04 2.12 1.92 2cfxH1 VAL 132 HG13 -0.08 0.04 -0.05 -0.04 0.97 0.84 2cfxH1 VAL 132 HG23 -0.04 -0.00 -0.01 -0.04 0.95 0.85 2cfxH1 ILE 133 H -0.09 0.63 0.39 -0.55 8.25 8.63 2cfxH1 ILE 133 HA -0.13 0.07 0.70 -0.75 4.18 4.06 2cfxH1 ILE 133 HB -0.03 0.01 0.08 -0.04 1.89 1.91 2cfxH1 ILE 133 HG12 -0.01 0.02 -0.07 -0.04 1.49 1.39 2cfxH1 ILE 133 HG13 -0.03 -0.02 -0.18 -0.04 1.21 0.94 2cfxH1 ILE 133 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.77 2cfxH1 ILE 133 HD13 0.00 -0.01 -0.19 -0.04 0.88 0.64 2cfxH1 PHE 134 H -0.12 0.15 0.18 -0.55 8.34 8.00 2cfxH1 PHE 134 HA 0.02 0.14 0.78 -0.75 4.62 4.80 2cfxH1 PHE 134 HB2 0.02 -0.02 0.07 -0.04 3.15 3.18 2cfxH1 PHE 134 HB3 0.01 -0.01 -0.02 -0.04 3.06 3.00 2cfxH1 PHE 134 HD2 0.02 0.01 0.02 -0.04 7.28 7.29 2cfxH1 PHE 134 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 2cfxH1 PHE 134 HZ 0.02 -0.01 0.00 -0.04 7.32 7.29 2cfxH1 SER 135 H 0.12 0.28 0.10 -0.55 8.46 8.41 2cfxH1 SER 135 HA 0.07 0.11 0.49 -0.75 4.49 4.41 2cfxH1 SER 135 HB2 0.06 -0.03 0.11 -0.04 3.95 4.05 2cfxH1 SER 135 HB3 0.09 0.18 -0.26 -0.04 3.93 3.90 2cfxH1 GLU 136 H 0.05 0.28 0.12 -0.55 8.60 8.51 2cfxH1 GLU 136 HA 0.04 0.11 0.73 -0.75 4.29 4.41 2cfxH1 GLU 136 HB2 0.04 0.01 -0.24 -0.04 2.09 1.86 2cfxH1 GLU 136 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 2cfxH1 GLU 136 HG2 0.03 0.01 -0.47 -0.04 2.34 1.87 2cfxH1 GLU 136 HG3 0.04 0.03 -0.03 -0.04 2.34 2.34 2cfxH1 ILE 137 H 0.03 0.16 0.12 -0.55 8.25 8.01 2cfxH1 ILE 137 HA 0.02 0.11 0.82 -0.75 4.18 4.38 2cfxH1 ILE 137 HB 0.02 -0.02 0.07 -0.04 1.89 1.92 2cfxH1 ILE 137 HG12 0.02 0.04 0.01 -0.04 1.49 1.51 2cfxH1 ILE 137 HG13 0.03 -0.08 -0.08 -0.04 1.21 1.03 2cfxH1 ILE 137 HG23 0.01 0.04 -0.13 -0.04 0.93 0.81 2cfxH1 ILE 137 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 2cfxH1 ASP 138 H 0.02 0.16 0.10 -0.55 8.40 8.12 2cfxH1 ASP 138 HA 0.02 0.08 0.80 -0.75 4.63 4.77 2cfxH1 ASP 138 HB2 0.01 0.02 0.16 -0.04 2.71 2.87 2cfxH1 ASP 138 HB3 0.01 -0.04 0.05 -0.04 2.70 2.67 2cfxH1 THR 139 H 0.01 0.17 0.08 -0.55 8.28 8.00 2cfxH1 THR 139 HA 0.01 0.17 0.65 -0.75 4.39 4.47 2cfxH1 THR 139 HB 0.00 0.01 0.15 -0.04 4.32 4.44 2cfxH1 THR 139 HG23 0.01 0.05 -0.15 -0.04 1.22 1.08 2cfxH1 LYS 140 H 0.01 0.11 -0.28 -0.55 8.42 7.71 2cfxH1 LYS 140 HA 0.01 0.12 -0.31 -0.75 4.32 3.39