============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 3 0.900 33.494 80.808 159.108 -99.200 -91.000 HIS 19 0.900 59.926 77.671 172.621 -99.200 -91.000 PHE 26 1.000 63.539 94.752 183.778 -99.200 -91.000 PHE 49 1.000 74.401 98.047 176.120 -99.200 -91.000 PHE 65 1.000 65.945 93.854 178.919 -99.200 -91.000 PHE 72 1.000 85.169 101.499 175.332 -99.200 -91.000 PHE 80 1.000 70.135 92.604 175.714 -99.200 -91.000 PHE 82 1.000 61.376 90.941 179.788 -99.200 -91.000 TYR 104 0.840 60.901 105.623 172.492 -99.200 -91.000 TYR 105 0.840 62.528 111.706 178.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cf5M1 GLN 2 HA -0.09 -0.04 0.17 -0.75 4.36 3.64 3cf5M1 GLN 2 HB2 -0.05 -0.00 0.03 -0.04 2.15 2.09 3cf5M1 GLN 2 HB3 -0.08 -0.05 0.07 -0.04 2.02 1.93 3cf5M1 GLN 2 HG2 -0.02 -0.01 -0.07 -0.04 2.40 2.25 3cf5M1 GLN 2 HG3 -0.02 0.01 -0.50 -0.04 2.39 1.84 3cf5M1 GLN 2 HE21 0.02 0.00 -0.02 -0.04 6.97 6.92 3cf5M1 GLN 2 HE22 0.01 -0.02 -0.09 -0.04 7.69 7.56 3cf5M1 THR 3 H -0.12 0.18 0.13 -0.55 8.28 7.92 3cf5M1 THR 3 HA 0.02 0.08 0.68 -0.75 4.39 4.42 3cf5M1 THR 3 HB 0.00 -0.02 0.09 -0.04 4.32 4.35 3cf5M1 THR 3 HG23 -0.02 0.01 0.04 -0.04 1.22 1.21 3cf5M1 HIS 4 H 0.19 0.13 0.01 -0.55 8.41 8.19 3cf5M1 HIS 4 HA 0.00 0.37 1.08 -0.75 4.63 5.33 3cf5M1 HIS 4 HB2 0.00 -0.05 0.09 -0.04 3.26 3.27 3cf5M1 HIS 4 HB3 0.00 -0.01 0.15 -0.04 3.20 3.30 3cf5M1 HIS 4 HD2 0.00 0.07 -0.12 -0.04 6.97 6.87 3cf5M1 HIS 4 HE1 0.00 -0.04 -0.04 -0.04 7.75 7.63 3cf5M1 ILE 5 H 0.02 0.08 -0.40 -0.55 8.25 7.40 3cf5M1 ILE 5 HA 0.04 0.02 0.27 -0.75 4.18 3.76 3cf5M1 ILE 5 HB 0.01 0.07 -0.02 -0.04 1.89 1.92 3cf5M1 ILE 5 HG12 0.00 0.00 -0.07 -0.04 1.49 1.38 3cf5M1 ILE 5 HG13 0.00 -0.01 -0.06 -0.04 1.21 1.10 3cf5M1 ILE 5 HG23 0.02 -0.01 -0.00 -0.04 0.93 0.90 3cf5M1 ILE 5 HD13 0.00 0.01 -0.37 -0.04 0.88 0.48 3cf5M1 LYS 6 H 0.02 0.00 0.16 -0.55 8.42 8.05 3cf5M1 LYS 6 HA 0.02 0.10 0.56 -0.75 4.32 4.24 3cf5M1 LYS 6 HB2 0.01 -0.03 0.16 -0.04 1.87 1.97 3cf5M1 LYS 6 HB3 0.01 0.00 0.07 -0.04 1.79 1.83 3cf5M1 LYS 6 HG2 0.01 0.00 0.06 -0.04 1.46 1.49 3cf5M1 LYS 6 HG3 0.02 0.08 0.04 -0.04 1.46 1.56 3cf5M1 LYS 6 HD2 0.02 0.00 0.30 -0.04 1.69 1.97 3cf5M1 LYS 6 HD3 0.01 0.01 0.09 -0.04 1.68 1.75 3cf5M1 LYS 6 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 3cf5M1 LYS 6 HE3 0.03 0.15 0.01 -0.04 2.99 3.13 3cf5M1 ILE 7 H 0.01 0.27 0.17 -0.55 8.25 8.16 3cf5M1 ILE 7 HA 0.01 0.04 0.49 -0.75 4.18 3.96 3cf5M1 ILE 7 HB 0.01 0.02 -0.86 -0.04 1.89 1.02 3cf5M1 ILE 7 HG12 0.01 0.22 0.10 -0.04 1.49 1.77 3cf5M1 ILE 7 HG13 0.00 -0.02 -0.10 -0.04 1.21 1.06 3cf5M1 ILE 7 HG23 -0.00 -0.02 -0.33 -0.04 0.93 0.54 3cf5M1 ILE 7 HD13 0.00 -0.04 0.00 -0.04 0.88 0.80 3cf5M1 ASN 8 H 0.00 0.22 0.05 -0.55 8.53 8.26 3cf5M1 ASN 8 HA 0.00 0.20 0.86 -0.75 4.76 5.07 3cf5M1 ASN 8 HB2 0.00 0.10 0.11 -0.04 2.88 3.05 3cf5M1 ASN 8 HB3 0.00 -0.03 0.25 -0.04 2.79 2.97 3cf5M1 ASN 8 HD21 0.00 0.05 0.03 -0.04 7.03 7.07 3cf5M1 ASN 8 HD22 0.00 0.07 0.04 -0.04 7.74 7.81 3cf5M1 ARG 9 H -0.00 0.40 -0.01 -0.55 8.46 8.30 3cf5M1 ARG 9 HA -0.00 0.07 0.33 -0.75 4.34 3.99 3cf5M1 ARG 9 HB2 -0.01 0.07 0.05 -0.04 1.90 1.98 3cf5M1 ARG 9 HB3 -0.00 0.01 0.13 -0.04 1.80 1.89 3cf5M1 ARG 9 HG2 -0.00 -0.00 -0.40 -0.04 1.67 1.23 3cf5M1 ARG 9 HG3 -0.00 0.02 -0.05 -0.04 1.67 1.59 3cf5M1 ARG 9 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.20 3cf5M1 ARG 9 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 3cf5M1 GLY 10 H 0.00 0.05 -0.25 -0.55 8.43 7.68 3cf5M1 GLY 10 HA2 -0.00 0.10 0.30 -0.51 4.01 3.90 3cf5M1 GLY 10 HA3 0.00 0.03 0.26 -0.51 4.01 3.79 3cf5M1 GLU 11 H 0.00 0.10 -0.12 -0.55 8.60 8.03 3cf5M1 GLU 11 HA 0.00 0.06 0.52 -0.75 4.29 4.12 3cf5M1 GLU 11 HB2 0.00 0.01 0.08 -0.04 2.09 2.14 3cf5M1 GLU 11 HB3 0.00 0.04 0.12 -0.04 1.99 2.11 3cf5M1 GLU 11 HG2 0.00 0.05 -0.31 -0.04 2.34 2.04 3cf5M1 GLU 11 HG3 0.00 -0.10 -0.01 -0.04 2.34 2.20 3cf5M1 LEU 12 H 0.00 0.41 -0.05 -0.55 8.37 8.19 3cf5M1 LEU 12 HA 0.00 -0.00 0.29 -0.75 4.35 3.89 3cf5M1 LEU 12 HB2 0.00 0.08 0.07 -0.04 1.64 1.76 3cf5M1 LEU 12 HB3 0.00 0.03 -0.04 -0.04 1.64 1.60 3cf5M1 LEU 12 HG 0.00 0.00 0.01 -0.04 1.64 1.61 3cf5M1 LEU 12 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 3cf5M1 LEU 12 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 3cf5M1 LEU 13 H 0.00 0.31 -0.66 -0.55 8.37 7.48 3cf5M1 LEU 13 HA 0.01 0.06 0.34 -0.75 4.35 4.00 3cf5M1 LEU 13 HB2 0.00 0.29 0.14 -0.04 1.64 2.03 3cf5M1 LEU 13 HB3 0.01 -0.06 -0.04 -0.04 1.64 1.51 3cf5M1 LEU 13 HG 0.01 0.01 0.02 -0.04 1.64 1.63 3cf5M1 LEU 13 HD13 0.00 0.08 -0.08 -0.04 0.93 0.89 3cf5M1 LEU 13 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 3cf5M1 ARG 14 H 0.00 0.21 0.11 -0.55 8.46 8.23 3cf5M1 ARG 14 HA 0.01 -0.03 0.33 -0.75 4.34 3.89 3cf5M1 ARG 14 HB2 0.00 -0.01 0.16 -0.04 1.90 2.01 3cf5M1 ARG 14 HB3 0.00 -0.02 0.16 -0.04 1.80 1.91 3cf5M1 ARG 14 HG2 0.00 -0.05 -0.11 -0.04 1.67 1.47 3cf5M1 ARG 14 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 3cf5M1 ARG 14 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 3cf5M1 ARG 14 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 3cf5M1 GLY 15 H 0.00 0.46 -0.18 -0.55 8.43 8.16 3cf5M1 GLY 15 HA2 -0.00 -0.05 0.33 -0.51 4.01 3.77 3cf5M1 GLY 15 HA3 0.00 0.03 0.26 -0.51 4.01 3.79 3cf5M1 ILE 16 H 0.02 0.58 -0.98 -0.55 8.25 7.31 3cf5M1 ILE 16 HA 0.04 0.07 0.82 -0.75 4.18 4.35 3cf5M1 ILE 16 HB 0.03 0.07 0.19 -0.04 1.89 2.14 3cf5M1 ILE 16 HG12 0.03 0.00 0.01 -0.04 1.49 1.49 3cf5M1 ILE 16 HG13 0.02 0.02 -0.27 -0.04 1.21 0.94 3cf5M1 ILE 16 HG23 0.06 -0.02 0.12 -0.04 0.93 1.05 3cf5M1 ILE 16 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 3cf5M1 GLU 17 H 0.02 -0.16 0.06 -0.55 8.60 7.97 3cf5M1 GLU 17 HA 0.11 0.09 0.41 -0.75 4.29 4.14 3cf5M1 GLU 17 HB2 0.03 0.38 -0.21 -0.04 2.09 2.25 3cf5M1 GLU 17 HB3 0.02 -0.06 0.03 -0.04 1.99 1.95 3cf5M1 GLU 17 HG2 0.03 -0.20 0.13 -0.04 2.34 2.26 3cf5M1 GLU 17 HG3 0.05 0.10 0.22 -0.04 2.34 2.67 3cf5M1 GLN 18 H -0.00 0.36 0.28 -0.55 8.47 8.56 3cf5M1 GLN 18 HA 0.00 0.13 0.61 -0.75 4.36 4.35 3cf5M1 GLN 18 HB2 -0.01 0.02 0.12 -0.04 2.15 2.24 3cf5M1 GLN 18 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 3cf5M1 GLN 18 HG2 -0.03 -0.01 -0.06 -0.04 2.40 2.26 3cf5M1 GLN 18 HG3 -0.03 0.03 -0.24 -0.04 2.39 2.10 3cf5M1 GLN 18 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 3cf5M1 GLN 18 HE22 -0.02 0.05 -0.00 -0.04 7.69 7.68 3cf5M1 ASP 19 H -0.09 0.01 -0.17 -0.55 8.40 7.61 3cf5M1 ASP 19 HA -0.16 0.14 0.54 -0.75 4.63 4.39 3cf5M1 ASP 19 HB2 -0.30 -0.01 0.02 -0.04 2.71 2.37 3cf5M1 ASP 19 HB3 -0.41 0.03 0.17 -0.04 2.70 2.45 3cf5M1 HIS 20 H -0.03 0.11 -1.23 -0.55 8.41 6.71 3cf5M1 HIS 20 HA 0.03 0.13 0.44 -0.75 4.63 4.47 3cf5M1 HIS 20 HB2 0.02 -0.03 -0.02 -0.04 3.26 3.19 3cf5M1 HIS 20 HB3 0.03 0.01 0.16 -0.04 3.20 3.35 3cf5M1 HIS 20 HD2 0.01 -0.04 -0.27 -0.04 6.97 6.62 3cf5M1 HIS 20 HE1 0.01 -0.06 0.02 -0.04 7.75 7.68 3cf5M1 THR 21 H 0.03 0.33 -0.04 -0.55 8.28 8.06 3cf5M1 THR 21 HA 0.08 0.19 0.81 -0.75 4.39 4.72 3cf5M1 THR 21 HB 0.03 -0.04 0.14 -0.04 4.32 4.40 3cf5M1 THR 21 HG23 0.03 -0.00 -0.25 -0.04 1.22 0.96 3cf5M1 ARG 22 H 0.13 0.23 -0.01 -0.55 8.46 8.25 3cf5M1 ARG 22 HA 0.07 0.10 1.02 -0.75 4.34 4.78 3cf5M1 ARG 22 HB2 0.08 -0.04 -0.20 -0.04 1.90 1.71 3cf5M1 ARG 22 HB3 0.13 0.15 -0.03 -0.04 1.80 2.02 3cf5M1 ARG 22 HG2 0.06 -0.02 0.05 -0.04 1.67 1.71 3cf5M1 ARG 22 HG3 0.05 -0.06 0.01 -0.04 1.67 1.63 3cf5M1 ARG 22 HD2 0.11 0.26 -0.05 -0.04 3.22 3.49 3cf5M1 ARG 22 HD3 0.04 0.20 -0.14 -0.04 3.22 3.28 3cf5M1 GLN 23 H 0.06 0.09 0.16 -0.55 8.47 8.23 3cf5M1 GLN 23 HA 0.15 0.11 0.63 -0.75 4.36 4.50 3cf5M1 GLN 23 HB2 0.03 -0.01 -0.01 -0.04 2.15 2.12 3cf5M1 GLN 23 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 3cf5M1 GLN 23 HG2 0.04 -0.00 -0.03 -0.04 2.40 2.36 3cf5M1 GLN 23 HG3 0.04 -0.01 0.05 -0.04 2.39 2.42 3cf5M1 GLN 23 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.90 3cf5M1 GLN 23 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 3cf5M1 LEU 24 H 0.04 0.29 0.24 -0.55 8.37 8.40 3cf5M1 LEU 24 HA -0.03 0.12 0.72 -0.75 4.35 4.41 3cf5M1 LEU 24 HB2 -0.28 0.06 -0.04 -0.04 1.64 1.34 3cf5M1 LEU 24 HB3 -0.11 -0.08 0.07 -0.04 1.64 1.48 3cf5M1 LEU 24 HG -0.07 0.06 -0.46 -0.04 1.64 1.13 3cf5M1 LEU 24 HD13 -0.81 -0.03 -0.11 -0.04 0.93 -0.06 3cf5M1 LEU 24 HD23 -0.05 0.05 -0.03 -0.04 0.89 0.81 3cf5M1 PRO 25 HA -0.03 0.00 0.34 -0.51 4.44 4.25 3cf5M1 PRO 25 HB2 0.20 0.01 -0.21 -0.04 2.28 2.24 3cf5M1 PRO 25 HB3 0.05 -0.10 0.09 -0.04 2.02 2.02 3cf5M1 PRO 25 HG2 -0.00 0.14 -0.07 -0.04 2.03 2.06 3cf5M1 PRO 25 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 3cf5M1 PRO 25 HD2 -0.02 0.08 0.12 -0.04 3.68 3.81 3cf5M1 PRO 25 HD3 -0.02 0.17 0.18 -0.04 3.65 3.94 3cf5M1 ASP 26 H -0.05 -0.01 0.13 -0.55 8.40 7.92 3cf5M1 ASP 26 HA -0.31 0.28 0.70 -0.75 4.63 4.55 3cf5M1 ASP 26 HB2 -0.09 0.02 0.12 -0.04 2.71 2.71 3cf5M1 ASP 26 HB3 -0.06 -0.13 0.23 -0.04 2.70 2.70 3cf5M1 PHE 27 H 0.02 -0.06 0.08 -0.55 8.34 7.82 3cf5M1 PHE 27 HA -0.03 -0.05 0.36 -0.75 4.62 4.16 3cf5M1 PHE 27 HB2 -0.05 0.01 0.04 -0.04 3.15 3.11 3cf5M1 PHE 27 HB3 -0.08 -0.12 -0.12 -0.04 3.06 2.70 3cf5M1 PHE 27 HD2 -0.11 -0.16 -0.48 -0.04 7.28 6.48 3cf5M1 PHE 27 HE2 -0.28 -0.05 -0.22 -0.04 7.38 6.79 3cf5M1 PHE 27 HZ -1.09 -0.02 -0.16 -0.04 7.32 6.01 3cf5M1 ARG 28 H 0.21 0.23 0.25 -0.55 8.46 8.60 3cf5M1 ARG 28 HA 0.12 0.17 0.57 -0.75 4.34 4.45 3cf5M1 ARG 28 HB2 0.05 -0.04 -0.12 -0.04 1.90 1.76 3cf5M1 ARG 28 HB3 0.03 -0.01 0.05 -0.04 1.80 1.83 3cf5M1 ARG 28 HG2 0.00 0.02 -2.07 -0.04 1.67 -0.41 3cf5M1 ARG 28 HG3 0.03 -0.06 -0.26 -0.04 1.67 1.33 3cf5M1 ARG 28 HD2 -0.03 -0.06 -0.14 -0.04 3.22 2.95 3cf5M1 ARG 28 HD3 -0.00 -0.06 -0.09 -0.04 3.22 3.03 3cf5M1 PRO 29 HA 0.08 0.13 0.35 -0.51 4.44 4.49 3cf5M1 PRO 29 HB2 0.05 -0.11 0.02 -0.04 2.28 2.20 3cf5M1 PRO 29 HB3 0.05 0.22 0.15 -0.04 2.02 2.40 3cf5M1 PRO 29 HG2 0.05 -0.03 -0.26 -0.04 2.03 1.75 3cf5M1 PRO 29 HG3 0.06 0.25 -0.45 -0.04 2.03 1.85 3cf5M1 PRO 29 HD2 0.07 0.10 -0.03 -0.04 3.68 3.78 3cf5M1 PRO 29 HD3 0.07 0.28 -0.57 -0.04 3.65 3.38 3cf5M1 GLY 30 H 0.03 0.15 0.13 -0.55 8.43 8.19 3cf5M1 GLY 30 HA2 0.02 0.04 0.45 -0.51 4.01 4.02 3cf5M1 GLY 30 HA3 0.03 0.08 0.73 -0.51 4.01 4.34 3cf5M1 ASP 31 H 0.00 0.24 0.13 -0.55 8.40 8.22 3cf5M1 ASP 31 HA -0.01 -0.06 0.21 -0.75 4.63 4.02 3cf5M1 ASP 31 HB2 -0.02 -0.04 -0.05 -0.04 2.71 2.56 3cf5M1 ASP 31 HB3 -0.02 0.08 0.05 -0.04 2.70 2.77 3cf5M1 THR 32 H -0.03 0.11 0.12 -0.55 8.28 7.93 3cf5M1 THR 32 HA -0.11 0.27 0.78 -0.75 4.39 4.58 3cf5M1 THR 32 HB -0.10 0.01 -0.18 -0.04 4.32 4.01 3cf5M1 THR 32 HG23 -0.40 0.01 -0.19 -0.04 1.22 0.60 3cf5M1 VAL 33 H -0.12 0.31 0.07 -0.55 8.24 7.96 3cf5M1 VAL 33 HA -0.02 0.17 0.88 -0.75 4.13 4.40 3cf5M1 VAL 33 HB -0.05 0.03 0.03 -0.04 2.12 2.09 3cf5M1 VAL 33 HG13 -0.04 0.02 -0.23 -0.04 0.97 0.67 3cf5M1 VAL 33 HG23 -0.05 -0.04 -0.31 -0.04 0.95 0.52 3cf5M1 ARG 34 H 0.00 0.44 0.10 -0.55 8.46 8.46 3cf5M1 ARG 34 HA -0.13 0.11 0.76 -0.75 4.34 4.32 3cf5M1 ARG 34 HB2 -0.21 -0.00 -0.07 -0.04 1.90 1.58 3cf5M1 ARG 34 HB3 -0.14 0.01 0.06 -0.04 1.80 1.70 3cf5M1 ARG 34 HG2 -0.44 -0.11 -0.11 -0.04 1.67 0.97 3cf5M1 ARG 34 HG3 -0.28 0.06 -0.64 -0.04 1.67 0.77 3cf5M1 ARG 34 HD2 -3.28 -0.02 -0.17 -0.04 3.22 -0.30 3cf5M1 ARG 34 HD3 -0.92 0.01 -0.22 -0.04 3.22 2.05 3cf5M1 VAL 35 H -0.07 0.68 0.27 -0.55 8.24 8.56 3cf5M1 VAL 35 HA -0.02 0.15 0.91 -0.75 4.13 4.42 3cf5M1 VAL 35 HB -0.03 0.06 0.27 -0.04 2.12 2.37 3cf5M1 VAL 35 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 3cf5M1 VAL 35 HG23 -0.02 -0.00 -0.08 -0.04 0.95 0.81 3cf5M1 ASP 36 H 0.00 0.33 0.19 -0.55 8.40 8.37 3cf5M1 ASP 36 HA -0.01 -0.08 1.01 -0.75 4.63 4.79 3cf5M1 ASP 36 HB2 0.07 0.33 0.07 -0.04 2.71 3.13 3cf5M1 ASP 36 HB3 -0.08 -0.05 -0.12 -0.04 2.70 2.40 3cf5M1 THR 37 H 0.03 0.41 0.20 -0.55 8.28 8.37 3cf5M1 THR 37 HA 0.03 0.05 0.72 -0.75 4.39 4.43 3cf5M1 THR 37 HB 0.02 0.08 0.12 -0.04 4.32 4.50 3cf5M1 THR 37 HG23 0.02 -0.04 -0.28 -0.04 1.22 0.89 3cf5M1 LYS 38 H 0.03 0.09 -0.17 -0.55 8.42 7.82 3cf5M1 LYS 38 HA 0.04 0.23 0.61 -0.75 4.32 4.45 3cf5M1 LYS 38 HB2 0.05 0.00 0.04 -0.04 1.87 1.92 3cf5M1 LYS 38 HB3 0.03 -0.08 0.17 -0.04 1.79 1.88 3cf5M1 LYS 38 HG2 0.03 -0.04 0.08 -0.04 1.46 1.48 3cf5M1 LYS 38 HG3 0.04 0.06 0.00 -0.04 1.46 1.53 3cf5M1 LYS 38 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 3cf5M1 LYS 38 HD3 0.03 -0.00 0.03 -0.04 1.68 1.70 3cf5M1 LYS 38 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 3cf5M1 LYS 38 HE3 0.05 0.00 -0.02 -0.04 2.99 2.99 3cf5M1 VAL 39 H 0.03 0.38 -0.46 -0.55 8.24 7.64 3cf5M1 VAL 39 HA 0.02 -0.08 0.30 -0.75 4.13 3.62 3cf5M1 VAL 39 HB 0.02 0.07 0.04 -0.04 2.12 2.21 3cf5M1 VAL 39 HG13 0.02 0.02 -0.03 -0.04 0.97 0.94 3cf5M1 VAL 39 HG23 0.02 0.02 -0.14 -0.04 0.95 0.81 3cf5M1 ARG 40 H 0.02 0.07 -0.81 -0.55 8.46 7.18 3cf5M1 ARG 40 HA 0.01 0.26 0.58 -0.75 4.34 4.44 3cf5M1 ARG 40 HB2 0.01 -0.03 -0.02 -0.04 1.90 1.83 3cf5M1 ARG 40 HB3 0.01 -0.01 0.12 -0.04 1.80 1.87 3cf5M1 ARG 40 HG2 0.01 0.02 -0.14 -0.04 1.67 1.53 3cf5M1 ARG 40 HG3 0.02 -0.06 -0.11 -0.04 1.67 1.48 3cf5M1 ARG 40 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 3cf5M1 ARG 40 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 3cf5M1 GLU 41 H 0.01 0.20 -0.15 -0.55 8.60 8.12 3cf5M1 GLU 41 HA 0.01 0.01 0.71 -0.75 4.29 4.26 3cf5M1 GLU 41 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 3cf5M1 GLU 41 HB3 0.01 -0.07 -0.00 -0.04 1.99 1.89 3cf5M1 GLU 41 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 3cf5M1 GLU 41 HG3 0.01 0.01 -0.05 -0.04 2.34 2.27 3cf5M1 GLY 42 H 0.01 0.16 0.20 -0.55 8.43 8.25 3cf5M1 GLY 42 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 3cf5M1 GLY 42 HA3 0.01 -0.10 0.44 -0.51 4.01 3.85 3cf5M1 ASN 43 H 0.01 -0.01 0.25 -0.55 8.53 8.22 3cf5M1 ASN 43 HA 0.01 0.14 0.57 -0.75 4.76 4.72 3cf5M1 ASN 43 HB2 0.01 0.01 0.07 -0.04 2.88 2.93 3cf5M1 ASN 43 HB3 0.01 -0.08 0.15 -0.04 2.79 2.82 3cf5M1 ASN 43 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 3cf5M1 ASN 43 HD22 0.00 -0.03 0.00 -0.04 7.74 7.68 3cf5M1 ARG 44 H 0.01 -0.13 0.13 -0.55 8.46 7.91 3cf5M1 ARG 44 HA 0.01 -0.06 0.36 -0.75 4.34 3.89 3cf5M1 ARG 44 HB2 0.01 -0.10 0.11 -0.04 1.90 1.87 3cf5M1 ARG 44 HB3 0.01 0.00 0.09 -0.04 1.80 1.85 3cf5M1 ARG 44 HG2 0.01 -0.00 -0.30 -0.04 1.67 1.33 3cf5M1 ARG 44 HG3 0.01 -0.01 -0.04 -0.04 1.67 1.59 3cf5M1 ARG 44 HD2 0.01 -0.02 -0.09 -0.04 3.22 3.07 3cf5M1 ARG 44 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 3cf5M1 THR 45 H 0.01 0.09 0.12 -0.55 8.28 7.95 3cf5M1 THR 45 HA 0.01 0.09 0.73 -0.75 4.39 4.48 3cf5M1 THR 45 HB 0.01 -0.03 0.25 -0.04 4.32 4.51 3cf5M1 THR 45 HG23 0.02 0.00 -0.07 -0.04 1.22 1.13 3cf5M1 ARG 46 H 0.02 0.24 -0.22 -0.55 8.46 7.94 3cf5M1 ARG 46 HA 0.02 0.10 0.20 -0.75 4.34 3.90 3cf5M1 ARG 46 HB2 0.02 0.08 0.07 -0.04 1.90 2.02 3cf5M1 ARG 46 HB3 0.03 -0.07 0.08 -0.04 1.80 1.79 3cf5M1 ARG 46 HG2 0.03 0.01 -0.02 -0.04 1.67 1.65 3cf5M1 ARG 46 HG3 0.02 0.18 0.10 -0.04 1.67 1.94 3cf5M1 ARG 46 HD2 0.03 0.01 0.00 -0.04 3.22 3.22 3cf5M1 ARG 46 HD3 0.03 0.03 -0.01 -0.04 3.22 3.23 3cf5M1 SER 47 H 0.03 0.13 -0.02 -0.55 8.46 8.05 3cf5M1 SER 47 HA 0.02 0.04 0.57 -0.75 4.49 4.37 3cf5M1 SER 47 HB2 0.01 0.31 0.14 -0.04 3.95 4.37 3cf5M1 SER 47 HB3 0.01 -0.08 -0.08 -0.04 3.93 3.74 3cf5M1 GLN 48 H 0.04 0.49 0.36 -0.55 8.47 8.82 3cf5M1 GLN 48 HA 0.04 0.17 0.87 -0.75 4.36 4.69 3cf5M1 GLN 48 HB2 0.07 -0.08 0.07 -0.04 2.15 2.17 3cf5M1 GLN 48 HB3 0.11 0.00 -0.03 -0.04 2.02 2.06 3cf5M1 GLN 48 HG2 0.09 -0.05 0.05 -0.04 2.40 2.45 3cf5M1 GLN 48 HG3 0.07 0.04 0.04 -0.04 2.39 2.49 3cf5M1 GLN 48 HE21 0.09 0.02 -0.02 -0.04 6.97 7.02 3cf5M1 GLN 48 HE22 0.09 0.01 -0.01 -0.04 7.69 7.74 3cf5M1 ALA 49 H 0.05 0.12 0.04 -0.55 8.40 8.06 3cf5M1 ALA 49 HA 0.04 0.29 0.94 -0.75 4.34 4.85 3cf5M1 ALA 49 HB3 -0.01 0.01 -0.08 -0.04 1.41 1.30 3cf5M1 PHE 50 H 0.22 0.17 0.13 -0.55 8.34 8.31 3cf5M1 PHE 50 HA 0.03 0.04 0.49 -0.75 4.62 4.42 3cf5M1 PHE 50 HB2 0.14 -0.03 0.09 -0.04 3.15 3.31 3cf5M1 PHE 50 HB3 0.14 -0.01 0.02 -0.04 3.06 3.16 3cf5M1 PHE 50 HD2 0.09 -0.03 -0.18 -0.04 7.28 7.12 3cf5M1 PHE 50 HE2 0.03 0.06 -0.28 -0.04 7.38 7.15 3cf5M1 PHE 50 HZ 0.01 0.12 -0.21 -0.04 7.32 7.20 3cf5M1 GLU 51 H -0.49 0.21 0.20 -0.55 8.60 7.98 3cf5M1 GLU 51 HA 0.05 0.03 0.64 -0.75 4.29 4.25 3cf5M1 GLU 51 HB2 -0.04 0.06 0.29 -0.04 2.09 2.35 3cf5M1 GLU 51 HB3 -0.08 0.05 -0.23 -0.04 1.99 1.69 3cf5M1 GLU 51 HG2 -0.12 -0.04 -0.05 -0.04 2.34 2.10 3cf5M1 GLU 51 HG3 -0.09 0.01 -0.89 -0.04 2.34 1.33 3cf5M1 GLY 52 H 0.01 0.33 0.21 -0.55 8.43 8.44 3cf5M1 GLY 52 HA2 -0.02 -0.13 0.44 -0.51 4.01 3.80 3cf5M1 GLY 52 HA3 -0.02 0.27 0.94 -0.51 4.01 4.69 3cf5M1 VAL 53 H 0.01 0.04 0.12 -0.55 8.24 7.86 3cf5M1 VAL 53 HA 0.02 -0.14 0.12 -0.75 4.13 3.38 3cf5M1 VAL 53 HB 0.02 0.07 0.00 -0.04 2.12 2.17 3cf5M1 VAL 53 HG13 0.00 -0.02 -0.29 -0.04 0.97 0.62 3cf5M1 VAL 53 HG23 -0.00 -0.02 0.07 -0.04 0.95 0.96 3cf5M1 VAL 54 H 0.04 0.11 -0.02 -0.55 8.24 7.82 3cf5M1 VAL 54 HA 0.13 0.23 0.74 -0.75 4.13 4.48 3cf5M1 VAL 54 HB 0.09 -0.13 0.00 -0.04 2.12 2.04 3cf5M1 VAL 54 HG13 0.23 0.04 -0.20 -0.04 0.97 1.01 3cf5M1 VAL 54 HG23 -0.08 0.01 -0.16 -0.04 0.95 0.68 3cf5M1 ILE 55 H 0.12 0.75 0.39 -0.55 8.25 8.96 3cf5M1 ILE 55 HA 0.02 0.19 1.11 -0.75 4.18 4.74 3cf5M1 ILE 55 HB 0.01 0.05 0.21 -0.04 1.89 2.12 3cf5M1 ILE 55 HG12 0.09 0.09 -0.17 -0.04 1.49 1.46 3cf5M1 ILE 55 HG13 0.11 0.00 -0.20 -0.04 1.21 1.08 3cf5M1 ILE 55 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.65 3cf5M1 ILE 55 HD13 0.11 -0.03 -0.16 -0.04 0.88 0.76 3cf5M1 ALA 56 H 0.14 0.14 0.14 -0.55 8.40 8.28 3cf5M1 ALA 56 HA 0.04 0.24 0.47 -0.75 4.34 4.34 3cf5M1 ALA 56 HB3 0.07 0.06 0.18 -0.04 1.41 1.67 3cf5M1 ILE 57 H 0.09 0.23 0.11 -0.55 8.25 8.12 3cf5M1 ILE 57 HA 0.25 0.36 1.14 -0.75 4.18 5.18 3cf5M1 ILE 57 HB 0.15 0.07 0.16 -0.04 1.89 2.23 3cf5M1 ILE 57 HG12 0.08 -0.00 0.13 -0.04 1.49 1.66 3cf5M1 ILE 57 HG13 0.06 -0.04 0.29 -0.04 1.21 1.48 3cf5M1 ILE 57 HG23 0.30 0.00 -0.15 -0.04 0.93 1.04 3cf5M1 ILE 57 HD13 0.02 0.01 0.09 -0.04 0.88 0.95 3cf5M1 ASN 58 H 0.11 0.13 -0.08 -0.55 8.53 8.15 3cf5M1 ASN 58 HA 0.03 0.03 0.68 -0.75 4.76 4.75 3cf5M1 ASN 58 HB2 0.06 0.01 0.04 -0.04 2.88 2.95 3cf5M1 ASN 58 HB3 0.03 0.02 -0.05 -0.04 2.79 2.75 3cf5M1 ASN 58 HD21 0.10 -0.01 -0.02 -0.04 7.03 7.05 3cf5M1 ASN 58 HD22 0.05 0.02 -0.04 -0.04 7.74 7.74 3cf5M1 GLY 59 H 0.00 0.05 0.19 -0.55 8.43 8.12 3cf5M1 GLY 59 HA2 -0.02 -0.03 0.29 -0.51 4.01 3.74 3cf5M1 GLY 59 HA3 -0.03 0.16 0.33 -0.51 4.01 3.96 3cf5M1 SER 60 H -0.04 0.23 0.11 -0.55 8.46 8.21 3cf5M1 SER 60 HA -0.12 0.22 0.55 -0.75 4.49 4.39 3cf5M1 SER 60 HB2 -0.05 -0.05 0.18 -0.04 3.95 3.98 3cf5M1 SER 60 HB3 -0.04 0.08 -0.15 -0.04 3.93 3.78 3cf5M1 GLY 61 H -0.05 0.15 0.12 -0.55 8.43 8.10 3cf5M1 GLY 61 HA2 -0.01 0.09 0.30 -0.51 4.01 3.88 3cf5M1 GLY 61 HA3 -0.01 -0.01 0.40 -0.51 4.01 3.88 3cf5M1 SER 62 H 0.02 0.10 0.21 -0.55 8.46 8.25 3cf5M1 SER 62 HA 0.06 0.28 0.58 -0.75 4.49 4.64 3cf5M1 SER 62 HB2 0.03 -0.12 0.21 -0.04 3.95 4.03 3cf5M1 SER 62 HB3 0.04 0.00 0.06 -0.04 3.93 3.99 3cf5M1 ARG 63 H -0.00 0.01 -0.12 -0.55 8.46 7.80 3cf5M1 ARG 63 HA 0.01 0.11 0.50 -0.75 4.34 4.21 3cf5M1 ARG 63 HB2 -0.01 -0.05 0.05 -0.04 1.90 1.84 3cf5M1 ARG 63 HB3 -0.00 -0.03 0.08 -0.04 1.80 1.80 3cf5M1 ARG 63 HG2 0.00 0.04 -0.01 -0.04 1.67 1.66 3cf5M1 ARG 63 HG3 0.00 -0.13 0.14 -0.04 1.67 1.65 3cf5M1 ARG 63 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.15 3cf5M1 ARG 63 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 3cf5M1 LYS 64 H -0.06 0.30 -0.55 -0.55 8.42 7.55 3cf5M1 LYS 64 HA -0.12 0.02 0.21 -0.75 4.32 3.68 3cf5M1 LYS 64 HB2 -0.21 -0.32 -0.20 -0.04 1.87 1.10 3cf5M1 LYS 64 HB3 -0.33 0.06 -0.12 -0.04 1.79 1.35 3cf5M1 LYS 64 HG2 -1.60 -0.01 -0.18 -0.04 1.46 -0.37 3cf5M1 LYS 64 HG3 -0.41 0.14 -0.16 -0.04 1.46 0.99 3cf5M1 LYS 64 HD2 -0.25 -0.15 0.02 -0.04 1.69 1.28 3cf5M1 LYS 64 HD3 -0.48 0.00 -0.04 -0.04 1.68 1.12 3cf5M1 LYS 64 HE2 -0.14 -0.06 0.02 -0.04 2.99 2.76 3cf5M1 LYS 64 HE3 -0.45 0.03 -0.03 -0.04 2.99 2.51 3cf5M1 SER 65 H -0.09 0.45 0.24 -0.55 8.46 8.52 3cf5M1 SER 65 HA 0.53 -0.03 0.74 -0.75 4.49 4.98 3cf5M1 SER 65 HB2 0.10 -0.09 -0.12 -0.04 3.95 3.80 3cf5M1 SER 65 HB3 0.10 0.09 -0.20 -0.04 3.93 3.89 3cf5M1 PHE 66 H 0.19 0.56 0.37 -0.55 8.34 8.90 3cf5M1 PHE 66 HA 0.22 0.27 1.01 -0.75 4.62 5.37 3cf5M1 PHE 66 HB2 0.28 0.01 0.09 -0.04 3.15 3.49 3cf5M1 PHE 66 HB3 0.67 0.06 -0.23 -0.04 3.06 3.52 3cf5M1 PHE 66 HD2 0.21 0.03 -0.21 -0.04 7.28 7.26 3cf5M1 PHE 66 HE2 -0.11 0.00 -0.23 -0.04 7.38 7.00 3cf5M1 PHE 66 HZ -0.40 -0.03 -0.18 -0.04 7.32 6.66 3cf5M1 THR 67 H 0.22 0.47 0.35 -0.55 8.28 8.77 3cf5M1 THR 67 HA -0.10 0.32 1.14 -0.75 4.39 5.00 3cf5M1 THR 67 HB 0.11 -0.05 0.09 -0.04 4.32 4.43 3cf5M1 THR 67 HG23 0.04 0.00 -0.23 -0.04 1.22 1.00 3cf5M1 VAL 68 H -0.05 0.67 0.32 -0.55 8.24 8.63 3cf5M1 VAL 68 HA 0.14 0.21 1.08 -0.75 4.13 4.80 3cf5M1 VAL 68 HB 0.28 0.27 -0.10 -0.04 2.12 2.53 3cf5M1 VAL 68 HG13 0.30 -0.05 -0.30 -0.04 0.97 0.88 3cf5M1 VAL 68 HG23 0.14 -0.04 -0.03 -0.04 0.95 0.98 3cf5M1 ARG 69 H 0.11 0.48 0.20 -0.55 8.46 8.70 3cf5M1 ARG 69 HA 0.13 0.20 0.86 -0.75 4.34 4.77 3cf5M1 ARG 69 HB2 0.06 -0.03 -0.05 -0.04 1.90 1.84 3cf5M1 ARG 69 HB3 0.05 0.01 0.01 -0.04 1.80 1.83 3cf5M1 ARG 69 HG2 0.02 -0.02 -0.15 -0.04 1.67 1.48 3cf5M1 ARG 69 HG3 0.06 -0.05 0.00 -0.04 1.67 1.64 3cf5M1 ARG 69 HD2 0.04 0.00 -0.12 -0.04 3.22 3.10 3cf5M1 ARG 69 HD3 0.03 -0.00 -0.13 -0.04 3.22 3.08 3cf5M1 LYS 70 H 0.14 0.37 0.33 -0.55 8.42 8.71 3cf5M1 LYS 70 HA 0.00 0.03 0.50 -0.75 4.32 4.10 3cf5M1 LYS 70 HB2 -0.09 0.21 -0.17 -0.04 1.87 1.78 3cf5M1 LYS 70 HB3 0.08 0.02 -0.12 -0.04 1.79 1.73 3cf5M1 LYS 70 HG2 -0.20 -0.10 -0.38 -0.04 1.46 0.75 3cf5M1 LYS 70 HG3 -0.22 -0.00 0.07 -0.04 1.46 1.27 3cf5M1 LYS 70 HD2 -0.89 0.08 0.09 -0.04 1.69 0.93 3cf5M1 LYS 70 HD3 -1.54 -0.04 -0.07 -0.04 1.68 -0.01 3cf5M1 LYS 70 HE2 -0.33 -0.06 -0.12 -0.04 2.99 2.44 3cf5M1 LYS 70 HE3 -0.35 0.06 0.02 -0.04 2.99 2.69 3cf5M1 ILE 71 H -0.06 0.21 0.05 -0.55 8.25 7.91 3cf5M1 ILE 71 HA 0.01 0.18 0.76 -0.75 4.18 4.38 3cf5M1 ILE 71 HB -0.03 -0.00 0.13 -0.04 1.89 1.94 3cf5M1 ILE 71 HG12 0.01 0.02 -0.35 -0.04 1.49 1.13 3cf5M1 ILE 71 HG13 -0.01 -0.00 -0.11 -0.04 1.21 1.05 3cf5M1 ILE 71 HG23 0.00 -0.02 -0.32 -0.04 0.93 0.55 3cf5M1 ILE 71 HD13 0.00 0.02 -0.06 -0.04 0.88 0.80 3cf5M1 SER 72 H 0.02 0.37 -0.07 -0.55 8.46 8.24 3cf5M1 SER 72 HA -0.19 0.06 0.71 -0.75 4.49 4.32 3cf5M1 SER 72 HB2 -0.09 -0.02 0.02 -0.04 3.95 3.82 3cf5M1 SER 72 HB3 0.07 0.07 0.08 -0.04 3.93 4.10 3cf5M1 PHE 73 H -0.35 0.15 0.16 -0.55 8.34 7.74 3cf5M1 PHE 73 HA -0.01 0.01 0.39 -0.75 4.62 4.25 3cf5M1 PHE 73 HB2 -0.00 0.10 -0.08 -0.04 3.15 3.13 3cf5M1 PHE 73 HB3 -0.00 0.02 0.13 -0.04 3.06 3.17 3cf5M1 PHE 73 HD2 -0.00 0.01 -0.04 -0.04 7.28 7.20 3cf5M1 PHE 73 HE2 -0.01 0.01 0.01 -0.04 7.38 7.35 3cf5M1 PHE 73 HZ -0.01 0.01 0.01 -0.04 7.32 7.29 3cf5M1 GLY 74 H 0.05 0.07 -0.18 -0.55 8.43 7.83 3cf5M1 GLY 74 HA2 0.04 -0.03 0.30 -0.51 4.01 3.80 3cf5M1 GLY 74 HA3 0.06 0.08 0.33 -0.51 4.01 3.98 3cf5M1 GLU 75 H 0.09 0.80 -0.39 -0.55 8.60 8.55 3cf5M1 GLU 75 HA 0.04 0.09 1.07 -0.75 4.29 4.73 3cf5M1 GLU 75 HB2 0.06 0.06 0.11 -0.04 2.09 2.28 3cf5M1 GLU 75 HB3 0.04 0.03 0.02 -0.04 1.99 2.03 3cf5M1 GLU 75 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 3cf5M1 GLU 75 HG3 0.04 -0.01 -0.21 -0.04 2.34 2.11 3cf5M1 GLY 76 H 0.03 0.10 0.13 -0.55 8.43 8.15 3cf5M1 GLY 76 HA2 0.04 0.06 0.54 -0.51 4.01 4.15 3cf5M1 GLY 76 HA3 0.03 -0.02 0.33 -0.51 4.01 3.84 3cf5M1 VAL 77 H 0.11 1.11 0.55 -0.55 8.24 9.46 3cf5M1 VAL 77 HA 0.07 0.14 0.93 -0.75 4.13 4.52 3cf5M1 VAL 77 HB 0.39 -0.09 0.02 -0.04 2.12 2.40 3cf5M1 VAL 77 HG13 0.13 -0.00 -0.11 -0.04 0.97 0.95 3cf5M1 VAL 77 HG23 0.12 0.04 -0.16 -0.04 0.95 0.91 3cf5M1 GLU 78 H -0.01 0.22 0.15 -0.55 8.60 8.42 3cf5M1 GLU 78 HA 0.02 0.37 1.17 -0.75 4.29 5.09 3cf5M1 GLU 78 HB2 -0.03 -0.04 0.07 -0.04 2.09 2.05 3cf5M1 GLU 78 HB3 -0.06 0.02 -0.10 -0.04 1.99 1.80 3cf5M1 GLU 78 HG2 0.03 0.05 -0.19 -0.04 2.34 2.19 3cf5M1 GLU 78 HG3 0.03 -0.06 -0.15 -0.04 2.34 2.12 3cf5M1 ARG 79 H -0.31 0.64 0.30 -0.55 8.46 8.54 3cf5M1 ARG 79 HA -0.47 0.18 0.94 -0.75 4.34 4.23 3cf5M1 ARG 79 HB2 -1.10 0.03 0.05 -0.04 1.90 0.84 3cf5M1 ARG 79 HB3 -0.95 0.02 -0.08 -0.04 1.80 0.75 3cf5M1 ARG 79 HG2 -0.87 -0.01 -0.16 -0.04 1.67 0.59 3cf5M1 ARG 79 HG3 -0.80 0.00 -0.06 -0.04 1.67 0.77 3cf5M1 ARG 79 HD2 -0.66 -0.03 0.08 -0.04 3.22 2.57 3cf5M1 ARG 79 HD3 -0.34 0.03 0.01 -0.04 3.22 2.87 3cf5M1 VAL 80 H -0.64 0.21 0.14 -0.55 8.24 7.40 3cf5M1 VAL 80 HA -0.35 0.26 1.05 -0.75 4.13 4.34 3cf5M1 VAL 80 HB -0.24 -0.03 0.03 -0.04 2.12 1.83 3cf5M1 VAL 80 HG13 -0.15 -0.00 -0.21 -0.04 0.97 0.57 3cf5M1 VAL 80 HG23 -0.11 0.00 -0.18 -0.04 0.95 0.62 3cf5M1 PHE 81 H -0.46 0.85 0.31 -0.55 8.34 8.50 3cf5M1 PHE 81 HA -0.17 0.37 1.42 -0.75 4.62 5.48 3cf5M1 PHE 81 HB2 -1.50 -0.02 0.03 -0.04 3.15 1.62 3cf5M1 PHE 81 HB3 -0.12 0.09 -0.18 -0.04 3.06 2.81 3cf5M1 PHE 81 HD2 -0.43 0.07 -0.15 -0.04 7.28 6.73 3cf5M1 PHE 81 HE2 -0.16 -0.01 -0.15 -0.04 7.38 7.03 3cf5M1 PHE 81 HZ -0.12 -0.05 -0.10 -0.04 7.32 7.01 3cf5M1 PRO 82 HA 0.19 0.37 0.64 -0.51 4.44 5.14 3cf5M1 PRO 82 HB2 0.13 -0.15 0.26 -0.04 2.28 2.47 3cf5M1 PRO 82 HB3 0.09 0.17 0.11 -0.04 2.02 2.36 3cf5M1 PRO 82 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 3cf5M1 PRO 82 HG3 0.03 0.09 0.00 -0.04 2.03 2.11 3cf5M1 PRO 82 HD2 0.14 0.05 0.28 -0.04 3.68 4.10 3cf5M1 PRO 82 HD3 -0.05 0.36 0.23 -0.04 3.65 4.16 3cf5M1 PHE 83 H 0.55 0.46 0.14 -0.55 8.34 8.94 3cf5M1 PHE 83 HA 0.27 -0.02 0.14 -0.75 4.62 4.25 3cf5M1 PHE 83 HB2 0.12 0.03 -0.03 -0.04 3.15 3.23 3cf5M1 PHE 83 HB3 0.11 0.19 -0.01 -0.04 3.06 3.31 3cf5M1 PHE 83 HD2 0.25 0.06 -0.02 -0.04 7.28 7.52 3cf5M1 PHE 83 HE2 0.23 -0.00 -0.22 -0.04 7.38 7.35 3cf5M1 PHE 83 HZ 0.08 0.03 -0.09 -0.04 7.32 7.30 3cf5M1 ALA 84 H 0.22 0.05 -0.78 -0.55 8.40 7.33 3cf5M1 ALA 84 HA 0.14 0.26 0.92 -0.75 4.34 4.90 3cf5M1 ALA 84 HB3 0.13 -0.04 -0.06 -0.04 1.41 1.40 3cf5M1 SER 85 H 0.17 1.10 0.02 -0.55 8.46 9.20 3cf5M1 SER 85 HA 0.08 0.05 0.48 -0.75 4.49 4.35 3cf5M1 SER 85 HB2 0.13 0.00 0.24 -0.04 3.95 4.29 3cf5M1 SER 85 HB3 0.18 0.05 0.16 -0.04 3.93 4.28 3cf5M1 PRO 86 HA 0.05 0.15 0.34 -0.51 4.44 4.47 3cf5M1 PRO 86 HB2 0.04 -0.04 0.02 -0.04 2.28 2.26 3cf5M1 PRO 86 HB3 0.04 0.02 0.13 -0.04 2.02 2.17 3cf5M1 PRO 86 HG2 0.04 -0.02 0.11 -0.04 2.03 2.12 3cf5M1 PRO 86 HG3 0.06 0.15 0.16 -0.04 2.03 2.35 3cf5M1 PRO 86 HD2 0.05 0.01 0.22 -0.04 3.68 3.90 3cf5M1 PRO 86 HD3 0.06 0.21 0.35 -0.04 3.65 4.23 3cf5M1 LEU 87 H 0.07 -0.01 -0.89 -0.55 8.37 7.00 3cf5M1 LEU 87 HA 0.05 0.11 0.48 -0.75 4.35 4.23 3cf5M1 LEU 87 HB2 0.07 -0.04 0.01 -0.04 1.64 1.64 3cf5M1 LEU 87 HB3 0.12 0.00 -0.08 -0.04 1.64 1.64 3cf5M1 LEU 87 HG 0.05 -0.04 0.01 -0.04 1.64 1.62 3cf5M1 LEU 87 HD13 0.09 -0.05 -0.01 -0.04 0.93 0.92 3cf5M1 LEU 87 HD23 0.04 -0.01 0.07 -0.04 0.89 0.94 3cf5M1 VAL 88 H 0.06 0.63 -0.39 -0.55 8.24 7.99 3cf5M1 VAL 88 HA -0.00 0.01 1.10 -0.75 4.13 4.48 3cf5M1 VAL 88 HB 0.04 0.21 -0.03 -0.04 2.12 2.30 3cf5M1 VAL 88 HG13 -0.08 -0.03 -0.45 -0.04 0.97 0.37 3cf5M1 VAL 88 HG23 0.03 -0.05 -0.25 -0.04 0.95 0.64 3cf5M1 ASN 89 H -0.01 0.17 0.29 -0.55 8.53 8.43 3cf5M1 ASN 89 HA 0.00 0.12 0.55 -0.75 4.76 4.68 3cf5M1 ASN 89 HB2 -0.01 -0.00 0.19 -0.04 2.88 3.02 3cf5M1 ASN 89 HB3 -0.01 0.00 0.09 -0.04 2.79 2.83 3cf5M1 ASN 89 HD21 0.00 -0.03 0.00 -0.04 7.03 6.96 3cf5M1 ASN 89 HD22 -0.00 -0.00 -0.03 -0.04 7.74 7.66 3cf5M1 GLN 90 H -0.04 0.43 0.21 -0.55 8.47 8.52 3cf5M1 GLN 90 HA -0.04 0.13 0.58 -0.75 4.36 4.27 3cf5M1 GLN 90 HB2 -0.03 0.04 0.08 -0.04 2.15 2.20 3cf5M1 GLN 90 HB3 -0.02 0.12 -0.16 -0.04 2.02 1.92 3cf5M1 GLN 90 HG2 -0.03 -0.05 0.08 -0.04 2.40 2.36 3cf5M1 GLN 90 HG3 -0.03 0.01 -0.11 -0.04 2.39 2.22 3cf5M1 GLN 90 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.87 3cf5M1 GLN 90 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 3cf5M1 VAL 91 H -0.08 0.20 0.17 -0.55 8.24 7.97 3cf5M1 VAL 91 HA -0.14 0.14 0.80 -0.75 4.13 4.18 3cf5M1 VAL 91 HB -0.16 0.03 0.00 -0.04 2.12 1.95 3cf5M1 VAL 91 HG13 -0.44 -0.02 -0.23 -0.04 0.97 0.24 3cf5M1 VAL 91 HG23 -0.25 0.01 -0.16 -0.04 0.95 0.51 3cf5M1 THR 92 H -0.14 0.12 0.11 -0.55 8.28 7.81 3cf5M1 THR 92 HA -0.04 0.09 0.70 -0.75 4.39 4.38 3cf5M1 THR 92 HB -0.03 -0.01 0.09 -0.04 4.32 4.33 3cf5M1 THR 92 HG23 -0.05 0.10 -0.31 -0.04 1.22 0.92 3cf5M1 ILE 93 H -0.00 0.08 0.13 -0.55 8.25 7.91 3cf5M1 ILE 93 HA -0.04 0.13 0.43 -0.75 4.18 3.95 3cf5M1 ILE 93 HB 0.01 0.03 0.05 -0.04 1.89 1.94 3cf5M1 ILE 93 HG12 0.06 -0.04 0.06 -0.04 1.49 1.54 3cf5M1 ILE 93 HG13 0.13 0.06 0.01 -0.04 1.21 1.38 3cf5M1 ILE 93 HG23 0.02 0.03 0.02 -0.04 0.93 0.96 3cf5M1 ILE 93 HD13 0.10 -0.03 -0.04 -0.04 0.88 0.87 3cf5M1 VAL 94 H -0.02 0.19 0.23 -0.55 8.24 8.09 3cf5M1 VAL 94 HA -0.02 0.21 0.77 -0.75 4.13 4.34 3cf5M1 VAL 94 HB -0.03 -0.09 -0.45 -0.04 2.12 1.50 3cf5M1 VAL 94 HG13 -0.02 -0.00 -0.24 -0.04 0.97 0.67 3cf5M1 VAL 94 HG23 -0.04 0.04 -0.27 -0.04 0.95 0.64 3cf5M1 GLU 95 H -0.01 0.11 0.06 -0.55 8.60 8.22 3cf5M1 GLU 95 HA 0.00 0.01 0.32 -0.75 4.29 3.88 3cf5M1 GLU 95 HB2 -0.00 0.04 0.12 -0.04 2.09 2.21 3cf5M1 GLU 95 HB3 -0.01 0.41 0.27 -0.04 1.99 2.63 3cf5M1 GLU 95 HG2 -0.01 -0.01 -0.19 -0.04 2.34 2.08 3cf5M1 GLU 95 HG3 -0.00 -0.19 0.19 -0.04 2.34 2.30 3cf5M1 ARG 96 H 0.01 0.10 0.10 -0.55 8.46 8.12 3cf5M1 ARG 96 HA 0.03 0.07 0.44 -0.75 4.34 4.13 3cf5M1 ARG 96 HB2 0.01 0.00 0.10 -0.04 1.90 1.98 3cf5M1 ARG 96 HB3 0.02 0.09 0.02 -0.04 1.80 1.89 3cf5M1 ARG 96 HG2 0.03 -0.01 0.11 -0.04 1.67 1.76 3cf5M1 ARG 96 HG3 0.02 -0.04 0.10 -0.04 1.67 1.71 3cf5M1 ARG 96 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 3cf5M1 ARG 96 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 3cf5M1 GLY 97 H 0.03 0.20 0.07 -0.55 8.43 8.18 3cf5M1 GLY 97 HA2 0.02 0.25 0.98 -0.51 4.01 4.76 3cf5M1 GLY 97 HA3 0.03 -0.09 0.30 -0.51 4.01 3.74 3cf5M1 LYS 98 H 0.03 0.19 0.12 -0.55 8.42 8.21 3cf5M1 LYS 98 HA 0.03 0.20 1.04 -0.75 4.32 4.83 3cf5M1 LYS 98 HB2 0.02 0.02 -0.03 -0.04 1.87 1.84 3cf5M1 LYS 98 HB3 0.02 -0.02 0.18 -0.04 1.79 1.92 3cf5M1 LYS 98 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.40 3cf5M1 LYS 98 HG3 0.02 -0.03 -0.14 -0.04 1.46 1.27 3cf5M1 LYS 98 HD2 0.02 -0.02 0.12 -0.04 1.69 1.77 3cf5M1 LYS 98 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 3cf5M1 LYS 98 HE2 0.02 -0.09 -0.30 -0.04 2.99 2.58 3cf5M1 LYS 98 HE3 0.01 0.11 0.04 -0.04 2.99 3.12 3cf5M1 VAL 99 H 0.03 0.23 0.08 -0.55 8.24 8.03 3cf5M1 VAL 99 HA 0.06 0.21 0.76 -0.75 4.13 4.40 3cf5M1 VAL 99 HB 0.09 0.06 -0.12 -0.04 2.12 2.11 3cf5M1 VAL 99 HG13 0.05 0.01 -0.20 -0.04 0.97 0.79 3cf5M1 VAL 99 HG23 0.12 -0.01 0.10 -0.04 0.95 1.12 3cf5M1 ARG 100 H 0.05 0.12 0.07 -0.55 8.46 8.15 3cf5M1 ARG 100 HA 0.02 0.18 0.59 -0.75 4.34 4.38 3cf5M1 ARG 100 HB2 -0.01 -0.01 0.21 -0.04 1.90 2.05 3cf5M1 ARG 100 HB3 0.00 0.05 0.16 -0.04 1.80 1.97 3cf5M1 ARG 100 HG2 0.01 0.14 -0.71 -0.04 1.67 1.07 3cf5M1 ARG 100 HG3 -0.00 -0.04 -0.18 -0.04 1.67 1.41 3cf5M1 ARG 100 HD2 -0.01 0.02 -0.08 -0.04 3.22 3.11 3cf5M1 ARG 100 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3cf5M1 ARG 101 H 0.04 0.17 -0.03 -0.55 8.46 8.08 3cf5M1 ARG 101 HA 0.01 0.08 0.43 -0.75 4.34 4.11 3cf5M1 ARG 101 HB2 0.00 0.01 0.11 -0.04 1.90 1.98 3cf5M1 ARG 101 HB3 -0.00 0.39 0.09 -0.04 1.80 2.24 3cf5M1 ARG 101 HG2 0.04 -0.04 -0.12 -0.04 1.67 1.50 3cf5M1 ARG 101 HG3 0.08 -0.20 0.13 -0.04 1.67 1.63 3cf5M1 ARG 101 HD2 0.03 -0.07 0.02 -0.04 3.22 3.16 3cf5M1 ARG 101 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 3cf5M1 ALA 102 H 0.00 0.19 0.10 -0.55 8.40 8.15 3cf5M1 ALA 102 HA 0.01 0.11 0.23 -0.75 4.34 3.93 3cf5M1 ALA 102 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 3cf5M1 LYS 103 H -0.04 0.08 -0.42 -0.55 8.42 7.49 3cf5M1 LYS 103 HA -0.23 0.44 1.36 -0.75 4.32 5.14 3cf5M1 LYS 103 HB2 -0.20 -0.05 0.04 -0.04 1.87 1.62 3cf5M1 LYS 103 HB3 -0.71 -0.20 0.06 -0.04 1.79 0.90 3cf5M1 LYS 103 HG2 -0.36 -0.02 -0.01 -0.04 1.46 1.03 3cf5M1 LYS 103 HG3 -1.01 0.09 0.11 -0.04 1.46 0.62 3cf5M1 LYS 103 HD2 -0.13 0.46 -0.71 -0.04 1.69 1.26 3cf5M1 LYS 103 HD3 -0.08 -0.09 -0.27 -0.04 1.68 1.20 3cf5M1 LYS 103 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.95 3cf5M1 LYS 103 HE3 -0.01 0.01 0.06 -0.04 2.99 3.01 3cf5M1 LEU 104 H 0.05 0.07 0.16 -0.55 8.37 8.10 3cf5M1 LEU 104 HA -0.01 -0.02 0.38 -0.75 4.35 3.95 3cf5M1 LEU 104 HB2 -0.12 0.53 0.57 -0.04 1.64 2.58 3cf5M1 LEU 104 HB3 -0.26 -0.10 0.12 -0.04 1.64 1.36 3cf5M1 LEU 104 HG -0.02 0.02 -0.69 -0.04 1.64 0.91 3cf5M1 LEU 104 HD13 -0.00 0.03 0.05 -0.04 0.93 0.96 3cf5M1 LEU 104 HD23 0.16 -0.05 0.02 -0.04 0.89 0.98 3cf5M1 TYR 105 H -0.39 0.16 -0.40 -0.55 8.29 7.11 3cf5M1 TYR 105 HA -0.03 0.10 0.28 -0.75 4.56 4.15 3cf5M1 TYR 105 HB2 0.08 -0.07 0.05 -0.04 3.06 3.09 3cf5M1 TYR 105 HB3 0.04 0.06 0.02 -0.04 2.98 3.05 3cf5M1 TYR 105 HD2 0.03 -0.01 0.00 -0.04 7.15 7.12 3cf5M1 TYR 105 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 3cf5M1 TYR 106 H 0.41 -0.06 -0.55 -0.55 8.29 7.54 3cf5M1 TYR 106 HA 0.07 0.04 0.20 -0.75 4.56 4.12 3cf5M1 TYR 106 HB2 0.04 0.04 0.05 -0.04 3.06 3.15 3cf5M1 TYR 106 HB3 0.05 -0.07 0.05 -0.04 2.98 2.98 3cf5M1 TYR 106 HD2 0.02 -0.06 -0.16 -0.04 7.15 6.91 3cf5M1 TYR 106 HE2 0.00 -0.05 0.02 -0.04 6.85 6.78 3cf5M1 LEU 107 H -0.51 1.18 -0.42 -0.55 8.37 8.07 3cf5M1 LEU 107 HA -0.18 0.05 0.37 -0.75 4.35 3.84 3cf5M1 LEU 107 HB2 -0.20 0.02 -0.09 -0.04 1.64 1.32 3cf5M1 LEU 107 HB3 -0.15 -0.09 0.06 -0.04 1.64 1.42 3cf5M1 LEU 107 HG -1.08 0.15 0.13 -0.04 1.64 0.80 3cf5M1 LEU 107 HD13 -0.16 -0.02 -0.02 -0.04 0.93 0.68 3cf5M1 LEU 107 HD23 -0.29 -0.02 -0.02 -0.04 0.89 0.53 3cf5M1 ARG 108 H -0.00 0.85 -0.23 -0.55 8.46 8.52 3cf5M1 ARG 108 HA 0.01 -0.01 0.59 -0.75 4.34 4.17 3cf5M1 ARG 108 HB2 0.02 -0.02 0.17 -0.04 1.90 2.02 3cf5M1 ARG 108 HB3 0.01 -0.06 0.06 -0.04 1.80 1.78 3cf5M1 ARG 108 HG2 0.03 -0.10 -0.07 -0.04 1.67 1.50 3cf5M1 ARG 108 HG3 0.07 0.61 0.23 -0.04 1.67 2.54 3cf5M1 ARG 108 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 3cf5M1 ARG 108 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 3cf5M1 GLU 109 H 0.01 0.44 -0.14 -0.55 8.60 8.36 3cf5M1 GLU 109 HA 0.02 -0.01 0.12 -0.75 4.29 3.67 3cf5M1 GLU 109 HB2 0.05 0.10 -0.16 -0.04 2.09 2.04 3cf5M1 GLU 109 HB3 0.04 -0.09 0.09 -0.04 1.99 1.99 3cf5M1 GLU 109 HG2 0.02 -0.20 0.11 -0.04 2.34 2.23 3cf5M1 GLU 109 HG3 0.03 2.82 1.10 -0.04 2.34 6.25