============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 6 0.900 -19.660 140.167 106.856 -99.200 -91.000 HIS 7 0.900 -26.564 141.120 107.419 -99.200 -91.000 HIS 12 0.900 -34.013 142.284 109.447 -99.200 -91.000 PHE 13 1.000 -34.983 142.398 114.085 -99.200 -91.000 HIS 26 0.900 -35.473 126.890 117.439 -99.200 -91.000 HIS 74 0.900 -26.239 135.205 113.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cf5R1 PRO 4 HA 0.00 -0.05 0.12 -0.51 4.44 4.01 3cf5R1 PRO 4 HB2 -0.00 0.01 0.00 -0.04 2.28 2.26 3cf5R1 PRO 4 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 3cf5R1 PRO 4 HG2 -0.00 0.01 0.01 -0.04 2.03 2.01 3cf5R1 PRO 4 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 3cf5R1 PRO 4 HD2 -0.00 0.02 0.00 -0.04 3.68 3.65 3cf5R1 PRO 4 HD3 -0.00 -0.00 0.02 -0.04 3.65 3.63 3cf5R1 SER 5 H -0.01 0.15 0.07 -0.55 8.46 8.12 3cf5R1 SER 5 HA -0.05 0.03 0.36 -0.75 4.49 4.08 3cf5R1 SER 5 HB2 0.02 0.05 -0.06 -0.04 3.95 3.92 3cf5R1 SER 5 HB3 -0.08 -0.05 0.09 -0.04 3.93 3.86 3cf5R1 ALA 6 H -0.01 0.01 0.21 -0.55 8.40 8.06 3cf5R1 ALA 6 HA -0.01 -0.06 0.50 -0.75 4.34 4.02 3cf5R1 ALA 6 HB3 -0.02 0.10 0.09 -0.04 1.41 1.54 3cf5R1 GLY 7 H 0.00 0.15 0.16 -0.55 8.43 8.19 3cf5R1 GLY 7 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 3cf5R1 GLY 7 HA3 -0.04 0.23 0.41 -0.51 4.01 4.09 3cf5R1 SER 8 H -0.12 -0.03 -0.52 -0.55 8.46 7.26 3cf5R1 SER 8 HA -0.01 0.04 0.85 -0.75 4.49 4.62 3cf5R1 SER 8 HB2 -0.06 -0.02 0.07 -0.04 3.95 3.90 3cf5R1 SER 8 HB3 -0.08 0.26 0.08 -0.04 3.93 4.16 3cf5R1 HIS 9 H -0.24 0.02 -0.02 -0.55 8.41 7.62 3cf5R1 HIS 9 HA 0.05 0.07 0.33 -0.75 4.63 4.33 3cf5R1 HIS 9 HB2 0.22 0.02 -0.10 -0.04 3.26 3.36 3cf5R1 HIS 9 HB3 0.10 0.07 0.05 -0.04 3.20 3.37 3cf5R1 HIS 9 HD2 -0.02 -0.05 0.01 -0.04 6.97 6.86 3cf5R1 HIS 9 HE1 0.00 0.03 0.00 -0.04 7.75 7.75 3cf5R1 HIS 10 H 0.25 -0.12 -1.20 -0.55 8.41 6.79 3cf5R1 HIS 10 HA 0.04 0.18 0.80 -0.75 4.63 4.90 3cf5R1 HIS 10 HB2 0.02 0.06 -0.10 -0.04 3.26 3.20 3cf5R1 HIS 10 HB3 0.00 0.07 -0.05 -0.04 3.20 3.18 3cf5R1 HIS 10 HD2 0.06 0.04 0.01 -0.04 6.97 7.03 3cf5R1 HIS 10 HE1 0.02 -0.02 -0.08 -0.04 7.75 7.63 3cf5R1 ASN 11 H 0.06 0.21 0.17 -0.55 8.53 8.43 3cf5R1 ASN 11 HA 0.00 -0.05 0.40 -0.75 4.76 4.36 3cf5R1 ASN 11 HB2 0.01 -0.03 -0.15 -0.04 2.88 2.66 3cf5R1 ASN 11 HB3 0.01 0.48 0.33 -0.04 2.79 3.57 3cf5R1 ASN 11 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.94 3cf5R1 ASN 11 HD22 -0.00 0.00 0.00 -0.04 7.74 7.70 3cf5R1 ASP 12 H 0.00 0.10 0.17 -0.55 8.40 8.12 3cf5R1 ASP 12 HA -0.02 0.25 0.22 -0.75 4.63 4.33 3cf5R1 ASP 12 HB2 -0.03 -0.10 -0.01 -0.04 2.71 2.53 3cf5R1 ASP 12 HB3 -0.02 0.01 0.08 -0.04 2.70 2.72 3cf5R1 LYS 13 H -0.00 0.13 -0.42 -0.55 8.42 7.58 3cf5R1 LYS 13 HA -0.06 0.06 1.00 -0.75 4.32 4.56 3cf5R1 LYS 13 HB2 -0.01 0.14 0.14 -0.04 1.87 2.10 3cf5R1 LYS 13 HB3 -0.03 -0.11 -0.01 -0.04 1.79 1.61 3cf5R1 LYS 13 HG2 -0.03 0.05 0.00 -0.04 1.46 1.44 3cf5R1 LYS 13 HG3 -0.01 0.09 0.02 -0.04 1.46 1.52 3cf5R1 LYS 13 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 3cf5R1 LYS 13 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.59 3cf5R1 LYS 13 HE2 -0.00 0.04 0.02 -0.04 2.99 3.01 3cf5R1 LYS 13 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.90 3cf5R1 LEU 14 H -0.15 0.17 0.10 -0.55 8.37 7.94 3cf5R1 LEU 14 HA -0.45 0.16 0.84 -0.75 4.35 4.15 3cf5R1 LEU 14 HB2 -0.31 -0.01 0.14 -0.04 1.64 1.42 3cf5R1 LEU 14 HB3 -0.84 0.09 -0.03 -0.04 1.64 0.82 3cf5R1 LEU 14 HG -0.23 -0.04 -0.19 -0.04 1.64 1.14 3cf5R1 LEU 14 HD13 -0.30 -0.01 -0.17 -0.04 0.93 0.41 3cf5R1 LEU 14 HD23 -0.51 0.03 -0.17 -0.04 0.89 0.19 3cf5R1 HIS 15 H -0.84 0.20 0.05 -0.55 8.41 7.27 3cf5R1 HIS 15 HA 0.03 0.18 0.66 -0.75 4.63 4.76 3cf5R1 HIS 15 HB2 0.15 0.00 0.24 -0.04 3.26 3.62 3cf5R1 HIS 15 HB3 0.09 0.06 0.08 -0.04 3.20 3.39 3cf5R1 HIS 15 HD2 0.13 0.05 0.06 -0.04 6.97 7.16 3cf5R1 HIS 15 HE1 0.34 0.08 -0.01 -0.04 7.75 8.12 3cf5R1 PHE 16 H -0.18 0.42 -0.62 -0.55 8.34 7.40 3cf5R1 PHE 16 HA 0.06 0.00 0.28 -0.75 4.62 4.22 3cf5R1 PHE 16 HB2 0.07 -0.05 0.03 -0.04 3.15 3.16 3cf5R1 PHE 16 HB3 0.14 0.32 0.36 -0.04 3.06 3.84 3cf5R1 PHE 16 HD2 0.48 0.11 -0.52 -0.04 7.28 7.31 3cf5R1 PHE 16 HE2 0.02 0.00 -0.18 -0.04 7.38 7.18 3cf5R1 PHE 16 HZ 0.02 0.07 -0.24 -0.04 7.32 7.14 3cf5R1 LYS 17 H 0.18 0.10 0.15 -0.55 8.42 8.29 3cf5R1 LYS 17 HA -0.00 0.26 0.75 -0.75 4.32 4.57 3cf5R1 LYS 17 HB2 0.07 -0.08 0.12 -0.04 1.87 1.94 3cf5R1 LYS 17 HB3 0.04 0.02 0.09 -0.04 1.79 1.90 3cf5R1 LYS 17 HG2 0.01 0.08 0.01 -0.04 1.46 1.51 3cf5R1 LYS 17 HG3 0.03 -0.01 -0.07 -0.04 1.46 1.37 3cf5R1 LYS 17 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 3cf5R1 LYS 17 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 3cf5R1 LYS 17 HE2 0.02 0.05 -0.01 -0.04 2.99 3.00 3cf5R1 LYS 17 HE3 0.02 0.03 -0.01 -0.04 2.99 3.00 3cf5R1 LYS 18 H 0.03 0.22 0.12 -0.55 8.42 8.24 3cf5R1 LYS 18 HA 0.10 -0.01 0.08 -0.75 4.32 3.74 3cf5R1 LYS 18 HB2 0.04 0.04 -0.06 -0.04 1.87 1.84 3cf5R1 LYS 18 HB3 0.02 -0.01 0.11 -0.04 1.79 1.86 3cf5R1 LYS 18 HG2 0.03 0.10 -0.39 -0.04 1.46 1.16 3cf5R1 LYS 18 HG3 0.02 0.04 -0.05 -0.04 1.46 1.44 3cf5R1 LYS 18 HD2 0.02 0.04 -0.09 -0.04 1.69 1.62 3cf5R1 LYS 18 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 3cf5R1 LYS 18 HE2 0.04 -0.35 0.04 -0.04 2.99 2.67 3cf5R1 LYS 18 HE3 0.04 0.18 -0.34 -0.04 2.99 2.83 3cf5R1 GLY 19 H 0.08 -0.25 -1.21 -0.55 8.43 6.50 3cf5R1 GLY 19 HA2 0.04 0.38 0.94 -0.51 4.01 4.86 3cf5R1 GLY 19 HA3 0.04 -0.04 0.18 -0.51 4.01 3.68 3cf5R1 ASP 20 H 0.10 0.13 0.09 -0.55 8.40 8.17 3cf5R1 ASP 20 HA 0.04 0.05 0.49 -0.75 4.63 4.46 3cf5R1 ASP 20 HB2 0.13 0.01 0.10 -0.04 2.71 2.91 3cf5R1 ASP 20 HB3 0.06 0.18 0.17 -0.04 2.70 3.07 3cf5R1 THR 21 H 0.02 0.07 0.26 -0.55 8.28 8.08 3cf5R1 THR 21 HA -0.00 0.22 0.61 -0.75 4.39 4.46 3cf5R1 THR 21 HB 0.00 -0.04 0.11 -0.04 4.32 4.35 3cf5R1 THR 21 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 3cf5R1 VAL 22 H -0.04 0.48 0.28 -0.55 8.24 8.42 3cf5R1 VAL 22 HA -0.06 0.09 0.65 -0.75 4.13 4.06 3cf5R1 VAL 22 HB -0.16 -0.00 -0.22 -0.04 2.12 1.70 3cf5R1 VAL 22 HG13 -0.19 0.14 -0.29 -0.04 0.97 0.59 3cf5R1 VAL 22 HG23 -0.17 -0.10 -0.42 -0.04 0.95 0.21 3cf5R1 ILE 23 H -0.07 0.37 0.07 -0.55 8.25 8.07 3cf5R1 ILE 23 HA -0.03 0.36 0.90 -0.75 4.18 4.66 3cf5R1 ILE 23 HB -0.03 -0.08 -0.13 -0.04 1.89 1.61 3cf5R1 ILE 23 HG12 -0.03 -0.09 -0.15 -0.04 1.49 1.18 3cf5R1 ILE 23 HG13 -0.04 -0.05 -0.16 -0.04 1.21 0.92 3cf5R1 ILE 23 HG23 -0.02 0.08 -0.16 -0.04 0.93 0.79 3cf5R1 ILE 23 HD13 -0.06 0.01 0.15 -0.04 0.88 0.93 3cf5R1 VAL 24 H -0.02 1.02 0.11 -0.55 8.24 8.81 3cf5R1 VAL 24 HA -0.04 -0.03 0.64 -0.75 4.13 3.95 3cf5R1 VAL 24 HB 0.03 0.32 0.27 -0.04 2.12 2.70 3cf5R1 VAL 24 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 3cf5R1 VAL 24 HG23 -0.03 -0.03 -0.07 -0.04 0.95 0.79 3cf5R1 LEU 25 H -0.03 0.11 0.23 -0.55 8.37 8.14 3cf5R1 LEU 25 HA -0.00 -0.10 0.68 -0.75 4.35 4.18 3cf5R1 LEU 25 HB2 -0.01 -0.07 0.15 -0.04 1.64 1.68 3cf5R1 LEU 25 HB3 -0.02 -0.06 0.09 -0.04 1.64 1.61 3cf5R1 LEU 25 HG -0.02 -0.05 -0.04 -0.04 1.64 1.49 3cf5R1 LEU 25 HD13 -0.02 0.08 -0.12 -0.04 0.93 0.83 3cf5R1 LEU 25 HD23 0.00 0.04 -0.29 -0.04 0.89 0.60 3cf5R1 SER 26 H 0.00 -0.05 0.12 -0.55 8.46 7.99 3cf5R1 SER 26 HA 0.01 -0.13 0.44 -0.75 4.49 4.06 3cf5R1 SER 26 HB2 0.02 -0.10 0.04 -0.04 3.95 3.86 3cf5R1 SER 26 HB3 0.01 0.18 -0.39 -0.04 3.93 3.70 3cf5R1 GLY 27 H 0.02 -0.04 0.12 -0.55 8.43 7.99 3cf5R1 GLY 27 HA2 0.02 -0.07 0.38 -0.51 4.01 3.83 3cf5R1 GLY 27 HA3 0.02 0.14 0.47 -0.51 4.01 4.12 3cf5R1 LYS 28 H 0.07 0.04 0.14 -0.55 8.42 8.12 3cf5R1 LYS 28 HA 0.05 -0.01 0.45 -0.75 4.32 4.06 3cf5R1 LYS 28 HB2 0.06 -0.01 0.14 -0.04 1.87 2.02 3cf5R1 LYS 28 HB3 0.23 0.04 0.09 -0.04 1.79 2.10 3cf5R1 LYS 28 HG2 -0.18 0.05 -0.02 -0.04 1.46 1.27 3cf5R1 LYS 28 HG3 -0.05 -0.04 0.12 -0.04 1.46 1.45 3cf5R1 LYS 28 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 3cf5R1 LYS 28 HD3 0.09 0.02 0.02 -0.04 1.68 1.77 3cf5R1 LYS 28 HE2 -0.26 0.02 0.01 -0.04 2.99 2.71 3cf5R1 LYS 28 HE3 -0.12 -0.01 0.03 -0.04 2.99 2.85 3cf5R1 HIS 29 H -0.04 0.09 0.18 -0.55 8.41 8.09 3cf5R1 HIS 29 HA -0.02 -0.01 0.32 -0.75 4.63 4.17 3cf5R1 HIS 29 HB2 -0.02 0.46 0.43 -0.04 3.26 4.09 3cf5R1 HIS 29 HB3 -0.02 -0.10 0.19 -0.04 3.20 3.23 3cf5R1 HIS 29 HD2 -0.02 0.00 -0.10 -0.04 6.97 6.81 3cf5R1 HIS 29 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 3cf5R1 LYS 30 H 0.03 -0.13 -0.10 -0.55 8.42 7.67 3cf5R1 LYS 30 HA 0.02 0.56 0.41 -0.75 4.32 4.55 3cf5R1 LYS 30 HB2 0.00 -0.07 0.01 -0.04 1.87 1.77 3cf5R1 LYS 30 HB3 0.01 -0.10 0.07 -0.04 1.79 1.72 3cf5R1 LYS 30 HG2 0.02 0.56 -0.03 -0.04 1.46 1.97 3cf5R1 LYS 30 HG3 0.01 -0.25 0.12 -0.04 1.46 1.30 3cf5R1 LYS 30 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.62 3cf5R1 LYS 30 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 3cf5R1 LYS 30 HE2 0.01 0.01 -0.15 -0.04 2.99 2.82 3cf5R1 LYS 30 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.86 3cf5R1 GLY 31 H 0.00 0.29 -0.09 -0.55 8.43 8.08 3cf5R1 GLY 31 HA2 -0.01 -0.11 0.23 -0.51 4.01 3.62 3cf5R1 GLY 31 HA3 -0.00 0.01 0.30 -0.51 4.01 3.81 3cf5R1 GLN 32 H 0.02 0.54 -0.90 -0.55 8.47 7.59 3cf5R1 GLN 32 HA 0.00 -0.02 0.41 -0.75 4.36 4.00 3cf5R1 GLN 32 HB2 0.05 0.18 0.10 -0.04 2.15 2.44 3cf5R1 GLN 32 HB3 0.05 -0.07 -0.02 -0.04 2.02 1.94 3cf5R1 GLN 32 HG2 0.01 -0.03 0.09 -0.04 2.40 2.43 3cf5R1 GLN 32 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.32 3cf5R1 GLN 32 HE21 0.04 0.13 -0.02 -0.04 6.97 7.08 3cf5R1 GLN 32 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 3cf5R1 THR 33 H 0.00 0.11 0.22 -0.55 8.28 8.06 3cf5R1 THR 33 HA -0.02 0.35 1.16 -0.75 4.39 5.13 3cf5R1 THR 33 HB -0.01 0.05 -0.13 -0.04 4.32 4.18 3cf5R1 THR 33 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 3cf5R1 GLY 34 H -0.02 0.28 0.30 -0.55 8.43 8.44 3cf5R1 GLY 34 HA2 -0.00 0.03 0.37 -0.51 4.01 3.90 3cf5R1 GLY 34 HA3 -0.01 0.09 0.50 -0.51 4.01 4.08 3cf5R1 LYS 35 H 0.00 0.11 0.17 -0.55 8.42 8.15 3cf5R1 LYS 35 HA 0.01 0.19 0.52 -0.75 4.32 4.29 3cf5R1 LYS 35 HB2 0.01 -0.06 0.12 -0.04 1.87 1.89 3cf5R1 LYS 35 HB3 0.01 -0.08 0.15 -0.04 1.79 1.82 3cf5R1 LYS 35 HG2 0.02 0.42 -0.09 -0.04 1.46 1.77 3cf5R1 LYS 35 HG3 0.02 0.12 0.09 -0.04 1.46 1.65 3cf5R1 LYS 35 HD2 0.02 0.01 0.06 -0.04 1.69 1.73 3cf5R1 LYS 35 HD3 0.01 -0.08 0.05 -0.04 1.68 1.62 3cf5R1 LYS 35 HE2 0.01 -0.10 0.03 -0.04 2.99 2.89 3cf5R1 LYS 35 HE3 0.01 0.10 -0.03 -0.04 2.99 3.03 3cf5R1 VAL 36 H 0.03 0.45 -0.04 -0.55 8.24 8.14 3cf5R1 VAL 36 HA 0.03 -0.04 0.33 -0.75 4.13 3.70 3cf5R1 VAL 36 HB 0.10 -0.12 -0.63 -0.04 2.12 1.43 3cf5R1 VAL 36 HG13 0.17 -0.01 -0.33 -0.04 0.97 0.76 3cf5R1 VAL 36 HG23 0.13 0.05 -0.20 -0.04 0.95 0.89 3cf5R1 LEU 37 H 0.05 -0.13 0.24 -0.55 8.37 7.99 3cf5R1 LEU 37 HA 0.03 0.23 0.95 -0.75 4.35 4.80 3cf5R1 LEU 37 HB2 0.02 -0.03 0.07 -0.04 1.64 1.66 3cf5R1 LEU 37 HB3 0.02 -0.09 0.05 -0.04 1.64 1.58 3cf5R1 LEU 37 HG 0.02 0.13 -0.32 -0.04 1.64 1.42 3cf5R1 LEU 37 HD13 0.01 -0.06 -0.20 -0.04 0.93 0.64 3cf5R1 LEU 37 HD23 0.02 0.07 -0.03 -0.04 0.89 0.91 3cf5R1 LEU 38 H 0.06 -0.05 0.24 -0.55 8.37 8.07 3cf5R1 LEU 38 HA 0.03 0.25 0.98 -0.75 4.35 4.86 3cf5R1 LEU 38 HB2 0.03 -0.08 0.05 -0.04 1.64 1.59 3cf5R1 LEU 38 HB3 0.03 0.00 -0.13 -0.04 1.64 1.51 3cf5R1 LEU 38 HG 0.02 0.08 -0.18 -0.04 1.64 1.51 3cf5R1 LEU 38 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.80 3cf5R1 LEU 38 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 3cf5R1 ALA 39 H 0.03 0.23 0.02 -0.55 8.40 8.13 3cf5R1 ALA 39 HA 0.07 0.19 0.74 -0.75 4.34 4.58 3cf5R1 ALA 39 HB3 -0.05 0.00 0.05 -0.04 1.41 1.37 3cf5R1 LEU 40 H 0.04 0.97 0.14 -0.55 8.37 8.98 3cf5R1 LEU 40 HA -0.01 0.18 0.90 -0.75 4.35 4.67 3cf5R1 LEU 40 HB2 0.03 0.07 0.12 -0.04 1.64 1.82 3cf5R1 LEU 40 HB3 0.01 -0.11 0.04 -0.04 1.64 1.54 3cf5R1 LEU 40 HG 0.02 -0.06 -0.40 -0.04 1.64 1.16 3cf5R1 LEU 40 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 3cf5R1 LEU 40 HD23 -0.00 0.04 -0.01 -0.04 0.89 0.88 3cf5R1 PRO 41 HA -0.10 0.08 0.25 -0.51 4.44 4.16 3cf5R1 PRO 41 HB2 -0.06 0.13 -0.08 -0.04 2.28 2.22 3cf5R1 PRO 41 HB3 -0.10 0.04 0.00 -0.04 2.02 1.92 3cf5R1 PRO 41 HG2 -0.04 -0.27 0.14 -0.04 2.03 1.83 3cf5R1 PRO 41 HG3 -0.04 0.11 0.09 -0.04 2.03 2.14 3cf5R1 PRO 41 HD2 -0.03 0.06 0.30 -0.04 3.68 3.97 3cf5R1 PRO 41 HD3 -0.05 0.49 -0.00 -0.04 3.65 4.05 3cf5R1 ARG 42 H -0.03 0.13 -0.02 -0.55 8.46 7.99 3cf5R1 ARG 42 HA -0.03 0.08 0.43 -0.75 4.34 4.07 3cf5R1 ARG 42 HB2 -0.02 -0.08 0.07 -0.04 1.90 1.83 3cf5R1 ARG 42 HB3 -0.02 0.07 0.00 -0.04 1.80 1.81 3cf5R1 ARG 42 HG2 -0.02 0.06 0.04 -0.04 1.67 1.71 3cf5R1 ARG 42 HG3 -0.03 -0.06 0.10 -0.04 1.67 1.64 3cf5R1 ARG 42 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.16 3cf5R1 ARG 42 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 3cf5R1 ASP 43 H -0.01 0.03 -0.19 -0.55 8.40 7.68 3cf5R1 ASP 43 HA -0.01 0.08 0.43 -0.75 4.63 4.37 3cf5R1 ASP 43 HB2 0.01 -0.03 -0.05 -0.04 2.71 2.60 3cf5R1 ASP 43 HB3 0.03 0.04 -0.03 -0.04 2.70 2.70 3cf5R1 GLN 44 H -0.02 0.14 -0.62 -0.55 8.47 7.44 3cf5R1 GLN 44 HA 0.00 0.03 0.25 -0.75 4.36 3.88 3cf5R1 GLN 44 HB2 -0.10 -0.01 -0.44 -0.04 2.15 1.56 3cf5R1 GLN 44 HB3 -0.03 -0.10 0.32 -0.04 2.02 2.17 3cf5R1 GLN 44 HG2 -0.39 -0.12 -0.00 -0.04 2.40 1.85 3cf5R1 GLN 44 HG3 -0.04 -0.04 -0.04 -0.04 2.39 2.22 3cf5R1 GLN 44 HE21 -0.04 -0.03 0.07 -0.04 6.97 6.94 3cf5R1 GLN 44 HE22 -0.05 -0.14 -0.03 -0.04 7.69 7.43 3cf5R1 LYS 45 H 0.05 0.69 0.13 -0.55 8.42 8.73 3cf5R1 LYS 45 HA 0.08 0.53 0.98 -0.75 4.32 5.16 3cf5R1 LYS 45 HB2 0.04 -0.13 0.04 -0.04 1.87 1.78 3cf5R1 LYS 45 HB3 0.03 -0.05 -0.06 -0.04 1.79 1.67 3cf5R1 LYS 45 HG2 0.08 0.15 -0.57 -0.04 1.46 1.08 3cf5R1 LYS 45 HG3 0.04 -0.09 -0.14 -0.04 1.46 1.23 3cf5R1 LYS 45 HD2 0.04 -0.05 -0.11 -0.04 1.69 1.52 3cf5R1 LYS 45 HD3 0.03 -0.00 -0.11 -0.04 1.68 1.56 3cf5R1 LYS 45 HE2 0.28 0.18 -0.17 -0.04 2.99 3.23 3cf5R1 LYS 45 HE3 0.11 -0.06 -0.10 -0.04 2.99 2.90 3cf5R1 VAL 46 H 0.03 0.05 0.35 -0.55 8.24 8.12 3cf5R1 VAL 46 HA 0.14 0.41 1.11 -0.75 4.13 5.04 3cf5R1 VAL 46 HB 0.00 -0.08 -0.02 -0.04 2.12 1.98 3cf5R1 VAL 46 HG13 -0.00 -0.02 -0.31 -0.04 0.97 0.59 3cf5R1 VAL 46 HG23 0.30 0.06 -0.31 -0.04 0.95 0.95 3cf5R1 VAL 47 H 0.07 0.23 0.20 -0.55 8.24 8.19 3cf5R1 VAL 47 HA -0.01 0.26 1.00 -0.75 4.13 4.63 3cf5R1 VAL 47 HB 0.03 -0.16 0.16 -0.04 2.12 2.10 3cf5R1 VAL 47 HG13 0.00 0.03 -0.22 -0.04 0.97 0.75 3cf5R1 VAL 47 HG23 0.01 0.02 -0.21 -0.04 0.95 0.73 3cf5R1 VAL 48 H -0.03 0.28 -0.06 -0.55 8.24 7.88 3cf5R1 VAL 48 HA -0.01 0.43 0.74 -0.75 4.13 4.54 3cf5R1 VAL 48 HB -0.05 -0.02 -0.07 -0.04 2.12 1.94 3cf5R1 VAL 48 HG13 -0.03 -0.02 -0.42 -0.04 0.97 0.46 3cf5R1 VAL 48 HG23 -0.07 0.00 -0.34 -0.04 0.95 0.50 3cf5R1 GLU 49 H -0.00 0.33 0.05 -0.55 8.60 8.43 3cf5R1 GLU 49 HA 0.00 0.04 0.19 -0.75 4.29 3.77 3cf5R1 GLU 49 HB2 0.00 -0.07 0.10 -0.04 2.09 2.08 3cf5R1 GLU 49 HB3 0.01 0.03 0.13 -0.04 1.99 2.11 3cf5R1 GLU 49 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 3cf5R1 GLU 49 HG3 0.00 0.04 0.08 -0.04 2.34 2.43 3cf5R1 GLY 50 H -0.01 -0.17 -1.30 -0.55 8.43 6.40 3cf5R1 GLY 50 HA2 0.03 0.04 0.22 -0.51 4.01 3.79 3cf5R1 GLY 50 HA3 0.02 -0.07 0.16 -0.51 4.01 3.61 3cf5R1 VAL 51 H -0.05 0.04 0.04 -0.55 8.24 7.72 3cf5R1 VAL 51 HA 0.19 -0.04 0.39 -0.75 4.13 3.92 3cf5R1 VAL 51 HB -0.17 0.00 0.07 -0.04 2.12 1.98 3cf5R1 VAL 51 HG13 -0.14 -0.00 -0.08 -0.04 0.97 0.71 3cf5R1 VAL 51 HG23 -1.02 -0.01 0.05 -0.04 0.95 -0.08 3cf5R1 ASN 52 H 0.15 0.06 0.22 -0.55 8.53 8.43 3cf5R1 ASN 52 HA 0.01 0.21 0.91 -0.75 4.76 5.14 3cf5R1 ASN 52 HB2 0.04 0.12 0.00 -0.04 2.88 3.01 3cf5R1 ASN 52 HB3 0.04 -0.05 0.01 -0.04 2.79 2.74 3cf5R1 ASN 52 HD21 0.01 -0.06 -0.05 -0.04 7.03 6.89 3cf5R1 ASN 52 HD22 0.02 0.09 -0.03 -0.04 7.74 7.78 3cf5R1 VAL 53 H 0.01 0.20 0.26 -0.55 8.24 8.16 3cf5R1 VAL 53 HA 0.02 0.04 0.53 -0.75 4.13 3.96 3cf5R1 VAL 53 HB -0.00 0.23 -0.13 -0.04 2.12 2.18 3cf5R1 VAL 53 HG13 0.00 -0.06 -0.25 -0.04 0.97 0.62 3cf5R1 VAL 53 HG23 -0.00 0.04 -0.04 -0.04 0.95 0.90 3cf5R1 ILE 54 H 0.01 0.17 0.06 -0.55 8.25 7.93 3cf5R1 ILE 54 HA 0.00 0.73 1.21 -0.75 4.18 5.36 3cf5R1 ILE 54 HB 0.01 -0.06 0.16 -0.04 1.89 1.96 3cf5R1 ILE 54 HG12 0.01 -0.13 -0.27 -0.04 1.49 1.06 3cf5R1 ILE 54 HG13 0.01 -0.02 -0.06 -0.04 1.21 1.10 3cf5R1 ILE 54 HG23 0.00 0.00 -0.20 -0.04 0.93 0.70 3cf5R1 ILE 54 HD13 0.00 0.03 -0.06 -0.04 0.88 0.82 3cf5R1 THR 55 H 0.00 0.27 -0.09 -0.55 8.28 7.91 3cf5R1 THR 55 HA 0.00 0.11 0.76 -0.75 4.39 4.51 3cf5R1 THR 55 HB 0.00 -0.00 -0.07 -0.04 4.32 4.21 3cf5R1 THR 55 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.09 3cf5R1 LYS 56 H 0.00 0.17 0.20 -0.55 8.42 8.24 3cf5R1 LYS 56 HA 0.00 0.04 0.81 -0.75 4.32 4.42 3cf5R1 LYS 56 HB2 0.00 0.06 0.03 -0.04 1.87 1.92 3cf5R1 LYS 56 HB3 0.00 0.04 0.16 -0.04 1.79 1.95 3cf5R1 LYS 56 HG2 0.00 -0.13 0.26 -0.04 1.46 1.55 3cf5R1 LYS 56 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 3cf5R1 LYS 56 HD2 0.00 0.02 0.02 -0.04 1.69 1.70 3cf5R1 LYS 56 HD3 0.00 0.03 0.07 -0.04 1.68 1.74 3cf5R1 LYS 56 HE2 0.00 -0.02 0.07 -0.04 2.99 3.01 3cf5R1 LYS 56 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 3cf5R1 ASN 57 H 0.00 0.10 0.03 -0.55 8.53 8.12 3cf5R1 ASN 57 HA 0.00 0.12 0.67 -0.75 4.76 4.79 3cf5R1 ASN 57 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 3cf5R1 ASN 57 HB3 0.00 0.02 -0.07 -0.04 2.79 2.69 3cf5R1 ASN 57 HD21 0.00 0.00 -0.06 -0.04 7.03 6.94 3cf5R1 ASN 57 HD22 0.00 -0.01 -0.05 -0.04 7.74 7.64 3cf5R1 VAL 58 H 0.00 0.17 0.09 -0.55 8.24 7.94 3cf5R1 VAL 58 HA 0.00 0.08 0.49 -0.75 4.13 3.95 3cf5R1 VAL 58 HB 0.00 -0.00 0.23 -0.04 2.12 2.31 3cf5R1 VAL 58 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.91 3cf5R1 VAL 58 HG23 0.00 0.01 0.04 -0.04 0.95 0.97 3cf5R1 LYS 59 H 0.00 0.32 0.03 -0.55 8.42 8.23 3cf5R1 LYS 59 HA 0.00 0.20 0.89 -0.75 4.32 4.65 3cf5R1 LYS 59 HB2 0.00 0.02 0.05 -0.04 1.87 1.90 3cf5R1 LYS 59 HB3 0.00 0.10 0.19 -0.04 1.79 2.03 3cf5R1 LYS 59 HG2 0.00 -0.12 -0.43 -0.04 1.46 0.87 3cf5R1 LYS 59 HG3 0.00 0.03 -0.07 -0.04 1.46 1.37 3cf5R1 LYS 59 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 3cf5R1 LYS 59 HD3 0.00 0.11 0.04 -0.04 1.68 1.79 3cf5R1 LYS 59 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.84 3cf5R1 LYS 59 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 3cf5R1 PRO 60 HA 0.00 0.05 0.25 -0.51 4.44 4.23 3cf5R1 PRO 60 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 3cf5R1 PRO 60 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 3cf5R1 PRO 60 HG2 0.00 0.06 -0.02 -0.04 2.03 2.03 3cf5R1 PRO 60 HG3 0.00 0.03 -0.00 -0.04 2.03 2.01 3cf5R1 PRO 60 HD2 0.00 0.19 -0.13 -0.04 3.68 3.70 3cf5R1 PRO 60 HD3 0.00 0.01 -0.74 -0.04 3.65 2.88 3cf5R1 SER 61 H 0.00 0.14 0.04 -0.55 8.46 8.09 3cf5R1 SER 61 HA 0.00 0.03 0.42 -0.75 4.49 4.19 3cf5R1 SER 61 HB2 0.00 0.02 0.19 -0.04 3.95 4.12 3cf5R1 SER 61 HB3 0.00 -0.00 0.18 -0.04 3.93 4.07 3cf5R1 MET 62 H 0.00 1.35 0.31 -0.55 8.47 9.59 3cf5R1 MET 62 HA 0.00 0.06 0.61 -0.75 4.52 4.44 3cf5R1 MET 62 HB2 0.00 0.36 0.07 -0.04 2.15 2.54 3cf5R1 MET 62 HB3 0.00 -0.03 0.07 -0.04 2.03 2.03 3cf5R1 MET 62 HG2 0.00 -0.18 -1.01 -0.04 2.63 1.39 3cf5R1 MET 62 HG3 0.00 0.00 -0.11 -0.04 2.56 2.41 3cf5R1 MET 62 HE3 0.00 0.00 -0.04 -0.04 2.10 2.02 3cf5R1 THR 63 H 0.00 0.10 -0.42 -0.55 8.28 7.42 3cf5R1 THR 63 HA 0.00 -0.10 0.32 -0.75 4.39 3.86 3cf5R1 THR 63 HB 0.00 0.14 -0.02 -0.04 4.32 4.40 3cf5R1 THR 63 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 3cf5R1 ASN 64 H 0.00 -0.00 0.05 -0.55 8.53 8.03 3cf5R1 ASN 64 HA 0.00 -0.05 0.29 -0.75 4.76 4.25 3cf5R1 ASN 64 HB2 0.00 0.17 -0.06 -0.04 2.88 2.96 3cf5R1 ASN 64 HB3 0.00 -0.03 0.12 -0.04 2.79 2.84 3cf5R1 ASN 64 HD21 0.00 -0.01 0.00 -0.04 7.03 6.98 3cf5R1 ASN 64 HD22 0.00 0.01 0.03 -0.04 7.74 7.73 3cf5R1 PRO 65 HA 0.00 0.25 0.33 -0.51 4.44 4.52 3cf5R1 PRO 65 HB2 0.00 -0.16 0.09 -0.04 2.28 2.16 3cf5R1 PRO 65 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 3cf5R1 PRO 65 HG2 0.00 -0.10 -0.04 -0.04 2.03 1.85 3cf5R1 PRO 65 HG3 0.00 0.67 0.18 -0.04 2.03 2.84 3cf5R1 PRO 65 HD2 0.00 0.03 0.04 -0.04 3.68 3.72 3cf5R1 PRO 65 HD3 0.00 -0.10 -0.05 -0.04 3.65 3.46 3cf5R1 GLN 66 H 0.00 0.02 -0.03 -0.55 8.47 7.91 3cf5R1 GLN 66 HA 0.00 -0.04 0.29 -0.75 4.36 3.85 3cf5R1 GLN 66 HB2 0.00 0.05 0.06 -0.04 2.15 2.22 3cf5R1 GLN 66 HB3 0.00 0.15 0.07 -0.04 2.02 2.20 3cf5R1 GLN 66 HG2 0.00 -0.04 0.17 -0.04 2.40 2.49 3cf5R1 GLN 66 HG3 0.00 -0.05 0.07 -0.04 2.39 2.37 3cf5R1 GLN 66 HE21 0.00 -0.03 0.03 -0.04 6.97 6.93 3cf5R1 GLN 66 HE22 0.00 -0.03 0.06 -0.04 7.69 7.68 3cf5R1 GLY 67 H 0.00 -0.05 -0.38 -0.55 8.43 7.45 3cf5R1 GLY 67 HA2 0.00 0.04 0.40 -0.51 4.01 3.94 3cf5R1 GLY 67 HA3 0.00 0.01 0.27 -0.51 4.01 3.78 3cf5R1 GLY 68 H 0.00 0.07 0.13 -0.55 8.43 8.09 3cf5R1 GLY 68 HA2 0.00 0.18 0.85 -0.51 4.01 4.54 3cf5R1 GLY 68 HA3 0.00 0.00 0.40 -0.51 4.01 3.91 3cf5R1 GLN 69 H 0.00 0.30 0.15 -0.55 8.47 8.38 3cf5R1 GLN 69 HA 0.00 0.04 0.57 -0.75 4.36 4.21 3cf5R1 GLN 69 HB2 0.00 -0.01 -0.09 -0.04 2.15 2.01 3cf5R1 GLN 69 HB3 0.00 0.06 -0.30 -0.04 2.02 1.74 3cf5R1 GLN 69 HG2 0.00 0.06 -0.16 -0.04 2.40 2.26 3cf5R1 GLN 69 HG3 0.00 -0.17 -0.76 -0.04 2.39 1.42 3cf5R1 GLN 69 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 3cf5R1 GLN 69 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 3cf5R1 GLU 70 H 0.00 0.85 0.13 -0.55 8.60 9.03 3cf5R1 GLU 70 HA 0.00 0.18 0.93 -0.75 4.29 4.65 3cf5R1 GLU 70 HB2 0.00 0.02 0.04 -0.04 2.09 2.12 3cf5R1 GLU 70 HB3 0.00 0.17 0.11 -0.04 1.99 2.23 3cf5R1 GLU 70 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 3cf5R1 GLU 70 HG3 0.00 -0.08 -0.05 -0.04 2.34 2.17 3cf5R1 GLN 71 H 0.00 0.16 0.25 -0.55 8.47 8.34 3cf5R1 GLN 71 HA 0.01 0.19 0.83 -0.75 4.36 4.63 3cf5R1 GLN 71 HB2 0.00 -0.00 0.10 -0.04 2.15 2.21 3cf5R1 GLN 71 HB3 0.00 -0.04 0.17 -0.04 2.02 2.12 3cf5R1 GLN 71 HG2 0.01 0.02 -0.11 -0.04 2.40 2.28 3cf5R1 GLN 71 HG3 0.01 -0.01 0.02 -0.04 2.39 2.36 3cf5R1 GLN 71 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.90 3cf5R1 GLN 71 HE22 0.00 -0.02 -0.12 -0.04 7.69 7.52 3cf5R1 ARG 72 H 0.01 0.58 0.36 -0.55 8.46 8.85 3cf5R1 ARG 72 HA 0.00 0.03 0.54 -0.75 4.34 4.15 3cf5R1 ARG 72 HB2 0.00 -0.09 -0.31 -0.04 1.90 1.46 3cf5R1 ARG 72 HB3 -0.00 0.08 -0.11 -0.04 1.80 1.73 3cf5R1 ARG 72 HG2 0.00 -0.05 0.08 -0.04 1.67 1.66 3cf5R1 ARG 72 HG3 0.00 0.47 0.27 -0.04 1.67 2.37 3cf5R1 ARG 72 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 3cf5R1 ARG 72 HD3 0.00 -0.07 -0.16 -0.04 3.22 2.95 3cf5R1 GLU 73 H -0.00 0.09 0.08 -0.55 8.60 8.23 3cf5R1 GLU 73 HA -0.01 0.24 0.54 -0.75 4.29 4.31 3cf5R1 GLU 73 HB2 -0.01 -0.11 -0.10 -0.04 2.09 1.84 3cf5R1 GLU 73 HB3 -0.01 0.19 -0.10 -0.04 1.99 2.02 3cf5R1 GLU 73 HG2 0.00 -0.09 0.03 -0.04 2.34 2.23 3cf5R1 GLU 73 HG3 0.00 -0.03 -0.17 -0.04 2.34 2.10 3cf5R1 LEU 74 H -0.04 0.31 -0.08 -0.55 8.37 8.02 3cf5R1 LEU 74 HA -0.02 0.09 0.91 -0.75 4.35 4.58 3cf5R1 LEU 74 HB2 -0.02 -0.01 -0.16 -0.04 1.64 1.41 3cf5R1 LEU 74 HB3 -0.05 0.03 0.02 -0.04 1.64 1.61 3cf5R1 LEU 74 HG -0.06 0.15 -0.16 -0.04 1.64 1.53 3cf5R1 LEU 74 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.77 3cf5R1 LEU 74 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.76 3cf5R1 ALA 75 H -0.03 0.07 -0.01 -0.55 8.40 7.88 3cf5R1 ALA 75 HA -0.04 0.35 0.40 -0.75 4.34 4.30 3cf5R1 ALA 75 HB3 -0.01 -0.07 0.01 -0.04 1.41 1.30 3cf5R1 LEU 76 H -0.06 -0.05 0.41 -0.55 8.37 8.12 3cf5R1 LEU 76 HA -0.38 0.16 0.71 -0.75 4.35 4.08 3cf5R1 LEU 76 HB2 -0.11 -0.01 0.02 -0.04 1.64 1.49 3cf5R1 LEU 76 HB3 -0.18 -0.18 0.16 -0.04 1.64 1.40 3cf5R1 LEU 76 HG -0.15 0.09 -0.49 -0.04 1.64 1.05 3cf5R1 LEU 76 HD13 -0.18 -0.01 -0.06 -0.04 0.93 0.64 3cf5R1 LEU 76 HD23 -0.21 0.02 0.15 -0.04 0.89 0.81 3cf5R1 HIS 77 H -0.25 0.04 0.13 -0.55 8.41 7.78 3cf5R1 HIS 77 HA 0.02 0.76 1.06 -0.75 4.63 5.71 3cf5R1 HIS 77 HB2 -0.00 -0.11 0.21 -0.04 3.26 3.32 3cf5R1 HIS 77 HB3 -0.05 0.06 0.23 -0.04 3.20 3.40 3cf5R1 HIS 77 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.92 3cf5R1 HIS 77 HE1 -0.01 -0.00 -0.06 -0.04 7.75 7.63 3cf5R1 ALA 78 H 0.18 0.19 0.09 -0.55 8.40 8.32 3cf5R1 ALA 78 HA 0.31 0.17 0.64 -0.75 4.34 4.72 3cf5R1 ALA 78 HB3 0.30 0.01 0.14 -0.04 1.41 1.82 3cf5R1 SER 79 H 0.08 -0.00 -1.02 -0.55 8.46 6.97 3cf5R1 SER 79 HA 0.05 0.10 0.54 -0.75 4.49 4.42 3cf5R1 SER 79 HB2 -0.02 0.20 -0.06 -0.04 3.95 4.03 3cf5R1 SER 79 HB3 0.03 -0.03 0.02 -0.04 3.93 3.91 3cf5R1 LYS 80 H 0.00 0.11 -0.19 -0.55 8.42 7.79 3cf5R1 LYS 80 HA -0.04 0.16 0.92 -0.75 4.32 4.61 3cf5R1 LYS 80 HB2 -0.11 0.07 -0.31 -0.04 1.87 1.47 3cf5R1 LYS 80 HB3 -0.08 0.01 -0.12 -0.04 1.79 1.55 3cf5R1 LYS 80 HG2 -0.14 -0.05 -0.19 -0.04 1.46 1.04 3cf5R1 LYS 80 HG3 -0.08 -0.00 -0.03 -0.04 1.46 1.31 3cf5R1 LYS 80 HD2 -0.30 0.02 -0.45 -0.04 1.69 0.92 3cf5R1 LYS 80 HD3 -0.61 -0.05 -0.29 -0.04 1.68 0.69 3cf5R1 LYS 80 HE2 -0.05 0.03 -0.15 -0.04 2.99 2.78 3cf5R1 LYS 80 HE3 -0.18 0.02 -1.35 -0.04 2.99 1.44 3cf5R1 VAL 81 H -0.07 0.66 0.33 -0.55 8.24 8.61 3cf5R1 VAL 81 HA -0.15 0.21 1.10 -0.75 4.13 4.54 3cf5R1 VAL 81 HB -0.06 -0.07 0.14 -0.04 2.12 2.09 3cf5R1 VAL 81 HG13 -0.08 0.00 -0.15 -0.04 0.97 0.70 3cf5R1 VAL 81 HG23 -0.05 0.00 -0.13 -0.04 0.95 0.73 3cf5R1 ALA 82 H -0.36 0.12 0.16 -0.55 8.40 7.77 3cf5R1 ALA 82 HA -0.10 -0.12 0.37 -0.75 4.34 3.74 3cf5R1 ALA 82 HB3 -0.09 0.00 0.21 -0.04 1.41 1.50 3cf5R1 LEU 83 H -0.04 0.02 0.22 -0.55 8.37 8.02 3cf5R1 LEU 83 HA -0.01 0.23 0.56 -0.75 4.35 4.38 3cf5R1 LEU 83 HB2 0.02 -0.02 -0.04 -0.04 1.64 1.57 3cf5R1 LEU 83 HB3 0.04 -0.07 0.16 -0.04 1.64 1.72 3cf5R1 LEU 83 HG 0.09 -0.13 -0.21 -0.04 1.64 1.36 3cf5R1 LEU 83 HD13 0.03 0.20 -0.28 -0.04 0.93 0.84 3cf5R1 LEU 83 HD23 0.10 -0.03 -0.05 -0.04 0.89 0.87 3cf5R1 VAL 84 H -0.00 0.18 0.11 -0.55 8.24 7.97 3cf5R1 VAL 84 HA -0.01 0.10 0.41 -0.75 4.13 3.88 3cf5R1 VAL 84 HB -0.02 -0.06 -0.35 -0.04 2.12 1.65 3cf5R1 VAL 84 HG13 -0.01 -0.07 -0.61 -0.04 0.97 0.24 3cf5R1 VAL 84 HG23 -0.02 0.13 -0.26 -0.04 0.95 0.75 3cf5R1 ASP 85 H -0.00 0.20 0.15 -0.55 8.40 8.19 3cf5R1 ASP 85 HA -0.00 0.25 0.94 -0.75 4.63 5.07 3cf5R1 ASP 85 HB2 0.00 0.03 0.05 -0.04 2.71 2.75 3cf5R1 ASP 85 HB3 0.00 -0.00 -0.09 -0.04 2.70 2.57 3cf5R1 PRO 86 HA -0.00 0.16 0.56 -0.51 4.44 4.65 3cf5R1 PRO 86 HB2 -0.00 0.07 0.08 -0.04 2.28 2.39 3cf5R1 PRO 86 HB3 -0.00 0.06 0.14 -0.04 2.02 2.17 3cf5R1 PRO 86 HG2 -0.00 0.10 0.09 -0.04 2.03 2.18 3cf5R1 PRO 86 HG3 -0.00 -0.03 0.03 -0.04 2.03 1.99 3cf5R1 PRO 86 HD2 -0.01 0.45 0.14 -0.04 3.68 4.23 3cf5R1 PRO 86 HD3 -0.00 -0.27 0.28 -0.04 3.65 3.61 3cf5R1 GLU 87 H -0.00 -0.06 -1.02 -0.55 8.60 6.97 3cf5R1 GLU 87 HA -0.01 0.03 0.07 -0.75 4.29 3.64 3cf5R1 GLU 87 HB2 -0.00 0.25 0.28 -0.04 2.09 2.58 3cf5R1 GLU 87 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 3cf5R1 GLU 87 HG2 -0.00 -0.01 -0.16 -0.04 2.34 2.13 3cf5R1 GLU 87 HG3 -0.00 0.01 -0.61 -0.04 2.34 1.70 3cf5R1 THR 88 H -0.01 0.06 -0.74 -0.55 8.28 7.05 3cf5R1 THR 88 HA -0.01 0.18 0.88 -0.75 4.39 4.69 3cf5R1 THR 88 HB -0.01 -0.01 0.02 -0.04 4.32 4.27 3cf5R1 THR 88 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.05 3cf5R1 GLY 89 H -0.02 0.07 0.07 -0.55 8.43 8.01 3cf5R1 GLY 89 HA2 -0.03 0.12 0.31 -0.51 4.01 3.90 3cf5R1 GLY 89 HA3 -0.02 -0.02 0.28 -0.51 4.01 3.74 3cf5R1 LYS 90 H -0.03 0.43 0.24 -0.55 8.42 8.50 3cf5R1 LYS 90 HA -0.01 0.01 0.87 -0.75 4.32 4.43 3cf5R1 LYS 90 HB2 -0.01 -0.18 0.15 -0.04 1.87 1.79 3cf5R1 LYS 90 HB3 -0.01 0.04 -0.05 -0.04 1.79 1.74 3cf5R1 LYS 90 HG2 -0.01 0.41 0.23 -0.04 1.46 2.04 3cf5R1 LYS 90 HG3 -0.00 0.40 -0.05 -0.04 1.46 1.76 3cf5R1 LYS 90 HD2 -0.00 -0.14 0.05 -0.04 1.69 1.55 3cf5R1 LYS 90 HD3 -0.00 -0.34 0.13 -0.04 1.68 1.43 3cf5R1 LYS 90 HE2 0.01 0.11 -0.30 -0.04 2.99 2.76 3cf5R1 LYS 90 HE3 0.01 0.03 -0.10 -0.04 2.99 2.89 3cf5R1 ALA 91 H -0.01 0.02 0.12 -0.55 8.40 7.98 3cf5R1 ALA 91 HA -0.02 0.11 0.48 -0.75 4.34 4.16 3cf5R1 ALA 91 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.48 3cf5R1 THR 92 H 0.01 0.28 0.16 -0.55 8.28 8.17 3cf5R1 THR 92 HA 0.01 0.17 0.46 -0.75 4.39 4.27 3cf5R1 THR 92 HB 0.02 -0.14 0.01 -0.04 4.32 4.17 3cf5R1 THR 92 HG23 0.02 0.01 -0.28 -0.04 1.22 0.92 3cf5R1 ARG 93 H 0.01 0.74 0.35 -0.55 8.46 9.01 3cf5R1 ARG 93 HA 0.01 0.21 1.03 -0.75 4.34 4.84 3cf5R1 ARG 93 HB2 0.01 0.01 0.02 -0.04 1.90 1.89 3cf5R1 ARG 93 HB3 0.01 -0.07 -0.20 -0.04 1.80 1.50 3cf5R1 ARG 93 HG2 0.01 -0.31 0.16 -0.04 1.67 1.48 3cf5R1 ARG 93 HG3 0.00 0.01 -0.12 -0.04 1.67 1.52 3cf5R1 ARG 93 HD2 0.00 0.06 -0.02 -0.04 3.22 3.22 3cf5R1 ARG 93 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 3cf5R1 VAL 94 H 0.01 0.15 0.10 -0.55 8.24 7.95 3cf5R1 VAL 94 HA 0.01 0.06 0.55 -0.75 4.13 4.00 3cf5R1 VAL 94 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 3cf5R1 VAL 94 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 3cf5R1 VAL 94 HG23 0.00 -0.00 0.02 -0.04 0.95 0.94 3cf5R1 ARG 95 H 0.01 0.15 0.21 -0.55 8.46 8.28 3cf5R1 ARG 95 HA 0.01 0.11 0.48 -0.75 4.34 4.18 3cf5R1 ARG 95 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 3cf5R1 ARG 95 HB3 0.01 -0.14 0.20 -0.04 1.80 1.83 3cf5R1 ARG 95 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 3cf5R1 ARG 95 HG3 0.01 0.04 0.03 -0.04 1.67 1.70 3cf5R1 ARG 95 HD2 0.01 -0.03 0.06 -0.04 3.22 3.22 3cf5R1 ARG 95 HD3 0.01 -0.08 0.03 -0.04 3.22 3.14 3cf5R1 LYS 96 H 0.01 0.26 0.19 -0.55 8.42 8.32 3cf5R1 LYS 96 HA 0.00 0.05 0.35 -0.75 4.32 3.97 3cf5R1 LYS 96 HB2 0.00 -0.05 0.24 -0.04 1.87 2.02 3cf5R1 LYS 96 HB3 0.00 0.31 0.22 -0.04 1.79 2.29 3cf5R1 LYS 96 HG2 0.01 -0.14 -0.36 -0.04 1.46 0.92 3cf5R1 LYS 96 HG3 0.00 0.32 0.13 -0.04 1.46 1.87 3cf5R1 LYS 96 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 3cf5R1 LYS 96 HD3 0.00 0.03 -0.10 -0.04 1.68 1.57 3cf5R1 LYS 96 HE2 0.01 -0.05 -0.11 -0.04 2.99 2.79 3cf5R1 LYS 96 HE3 0.00 0.02 0.00 -0.04 2.99 2.98 3cf5R1 GLN 97 H 0.00 0.23 0.21 -0.55 8.47 8.36 3cf5R1 GLN 97 HA 0.00 0.41 0.96 -0.75 4.36 4.97 3cf5R1 GLN 97 HB2 0.00 -0.14 0.26 -0.04 2.15 2.23 3cf5R1 GLN 97 HB3 0.00 0.11 0.05 -0.04 2.02 2.14 3cf5R1 GLN 97 HG2 0.00 -0.07 0.00 -0.04 2.40 2.29 3cf5R1 GLN 97 HG3 0.00 0.02 -0.19 -0.04 2.39 2.19 3cf5R1 GLN 97 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 3cf5R1 GLN 97 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 3cf5R1 ILE 98 H 0.00 0.28 -0.24 -0.55 8.25 7.75 3cf5R1 ILE 98 HA 0.00 0.26 0.73 -0.75 4.18 4.42 3cf5R1 ILE 98 HB 0.00 -0.40 0.09 -0.04 1.89 1.54 3cf5R1 ILE 98 HG12 0.01 0.07 -0.28 -0.04 1.49 1.25 3cf5R1 ILE 98 HG13 0.01 0.12 -0.21 -0.04 1.21 1.08 3cf5R1 ILE 98 HG23 0.00 -0.00 0.08 -0.04 0.93 0.97 3cf5R1 ILE 98 HD13 0.01 0.02 -0.10 -0.04 0.88 0.77 3cf5R1 VAL 99 H 0.00 0.23 0.12 -0.55 8.24 8.05 3cf5R1 VAL 99 HA 0.00 0.14 0.48 -0.75 4.13 4.00 3cf5R1 VAL 99 HB 0.00 0.04 0.13 -0.04 2.12 2.26 3cf5R1 VAL 99 HG13 0.00 0.01 0.05 -0.04 0.97 1.00 3cf5R1 VAL 99 HG23 0.00 -0.00 -0.12 -0.04 0.95 0.79 3cf5R1 ASP 100 H 0.00 -0.08 -0.57 -0.55 8.40 7.20 3cf5R1 ASP 100 HA 0.00 0.19 0.66 -0.75 4.63 4.73 3cf5R1 ASP 100 HB2 0.00 0.04 -0.01 -0.04 2.71 2.71 3cf5R1 ASP 100 HB3 0.00 -0.01 0.08 -0.04 2.70 2.74 3cf5R1 GLY 101 H 0.00 0.34 -0.36 -0.55 8.43 7.87 3cf5R1 GLY 101 HA2 0.00 0.06 0.49 -0.51 4.01 4.06 3cf5R1 GLY 101 HA3 0.00 0.07 0.29 -0.51 4.01 3.86 3cf5R1 LYS 102 H 0.00 -0.03 -0.54 -0.55 8.42 7.30 3cf5R1 LYS 102 HA 0.00 0.05 0.26 -0.75 4.32 3.88 3cf5R1 LYS 102 HB2 0.00 -0.03 0.06 -0.04 1.87 1.85 3cf5R1 LYS 102 HB3 0.00 -0.01 -0.08 -0.04 1.79 1.66 3cf5R1 LYS 102 HG2 0.00 0.03 0.09 -0.04 1.46 1.54 3cf5R1 LYS 102 HG3 0.00 0.00 0.08 -0.04 1.46 1.50 3cf5R1 LYS 102 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 3cf5R1 LYS 102 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 3cf5R1 LYS 102 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 3cf5R1 LYS 102 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 3cf5R1 LYS 103 H 0.00 0.50 -1.03 -0.55 8.42 7.34 3cf5R1 LYS 103 HA 0.00 0.10 0.73 -0.75 4.32 4.40 3cf5R1 LYS 103 HB2 0.00 -0.00 -0.15 -0.04 1.87 1.68 3cf5R1 LYS 103 HB3 0.00 -0.06 -0.03 -0.04 1.79 1.66 3cf5R1 LYS 103 HG2 0.01 -0.06 -0.15 -0.04 1.46 1.22 3cf5R1 LYS 103 HG3 0.01 -0.12 0.24 -0.04 1.46 1.54 3cf5R1 LYS 103 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 3cf5R1 LYS 103 HD3 0.00 0.00 0.05 -0.04 1.68 1.69 3cf5R1 LYS 103 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 3cf5R1 LYS 103 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.87 3cf5R1 VAL 104 H 0.01 0.20 0.25 -0.55 8.24 8.14 3cf5R1 VAL 104 HA 0.01 0.39 1.04 -0.75 4.13 4.81 3cf5R1 VAL 104 HB 0.01 -0.08 0.21 -0.04 2.12 2.22 3cf5R1 VAL 104 HG13 0.00 0.05 -0.05 -0.04 0.97 0.93 3cf5R1 VAL 104 HG23 0.01 -0.02 0.02 -0.04 0.95 0.92 3cf5R1 ARG 105 H 0.01 0.02 0.02 -0.55 8.46 7.96 3cf5R1 ARG 105 HA 0.01 0.22 0.89 -0.75 4.34 4.71 3cf5R1 ARG 105 HB2 0.01 0.00 -0.05 -0.04 1.90 1.83 3cf5R1 ARG 105 HB3 0.01 -0.30 0.19 -0.04 1.80 1.67 3cf5R1 ARG 105 HG2 0.01 0.07 -0.06 -0.04 1.67 1.65 3cf5R1 ARG 105 HG3 0.01 -0.06 -0.24 -0.04 1.67 1.34 3cf5R1 ARG 105 HD2 0.01 0.06 -0.03 -0.04 3.22 3.22 3cf5R1 ARG 105 HD3 0.01 -0.05 -0.07 -0.04 3.22 3.07 3cf5R1 VAL 106 H 0.02 0.24 0.10 -0.55 8.24 8.04 3cf5R1 VAL 106 HA 0.01 0.21 0.41 -0.75 4.13 4.02 3cf5R1 VAL 106 HB 0.02 -0.08 0.00 -0.04 2.12 2.03 3cf5R1 VAL 106 HG13 0.02 0.06 -0.23 -0.04 0.97 0.78 3cf5R1 VAL 106 HG23 0.03 -0.02 -0.22 -0.04 0.95 0.70 3cf5R1 ALA 107 H 0.01 0.14 0.17 -0.55 8.40 8.18 3cf5R1 ALA 107 HA 0.01 0.15 0.41 -0.75 4.34 4.16 3cf5R1 ALA 107 HB3 0.01 0.06 -0.05 -0.04 1.41 1.39 3cf5R1 VAL 108 H 0.00 -0.04 -0.04 -0.55 8.24 7.62 3cf5R1 VAL 108 HA 0.00 0.24 0.84 -0.75 4.13 4.45 3cf5R1 VAL 108 HB 0.00 -0.22 0.27 -0.04 2.12 2.13 3cf5R1 VAL 108 HG13 -0.00 0.14 -0.00 -0.04 0.97 1.06 3cf5R1 VAL 108 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 3cf5R1 ALA 109 H 0.00 0.19 0.12 -0.55 8.40 8.17 3cf5R1 ALA 109 HA 0.00 0.16 0.58 -0.75 4.34 4.33 3cf5R1 ALA 109 HB3 -0.00 0.01 0.15 -0.04 1.41 1.53 3cf5R1 SER 110 H 0.00 -0.27 -1.06 -0.55 8.46 6.58 3cf5R1 SER 110 HA 0.00 0.22 0.58 -0.75 4.49 4.54 3cf5R1 SER 110 HB2 0.00 0.13 -0.03 -0.04 3.95 4.01 3cf5R1 SER 110 HB3 0.00 -0.12 0.05 -0.04 3.93 3.82 3cf5R1 GLY 111 H 0.00 0.08 0.08 -0.55 8.43 8.04 3cf5R1 GLY 111 HA2 0.01 0.09 0.46 -0.51 4.01 4.06 3cf5R1 GLY 111 HA3 0.00 0.12 0.40 -0.51 4.01 4.02 3cf5R1 LYS 112 H 0.01 0.05 0.25 -0.55 8.42 8.18 3cf5R1 LYS 112 HA 0.01 0.24 0.76 -0.75 4.32 4.57 3cf5R1 LYS 112 HB2 0.01 -0.02 -0.03 -0.04 1.87 1.78 3cf5R1 LYS 112 HB3 0.01 -0.04 0.14 -0.04 1.79 1.85 3cf5R1 LYS 112 HG2 0.00 0.04 -0.07 -0.04 1.46 1.39 3cf5R1 LYS 112 HG3 0.01 0.24 -0.23 -0.04 1.46 1.43 3cf5R1 LYS 112 HD2 0.00 -0.58 -0.29 -0.04 1.69 0.79 3cf5R1 LYS 112 HD3 0.00 0.07 -0.07 -0.04 1.68 1.64 3cf5R1 LYS 112 HE2 0.00 0.18 -0.13 -0.04 2.99 3.00 3cf5R1 LYS 112 HE3 0.00 -0.09 -0.06 -0.04 2.99 2.80 3cf5R1 THR 113 H 0.01 0.10 0.06 -0.55 8.28 7.90 3cf5R1 THR 113 HA 0.02 0.05 0.09 -0.75 4.39 3.80 3cf5R1 THR 113 HB 0.03 -0.02 0.02 -0.04 4.32 4.31 3cf5R1 THR 113 HG23 0.02 0.11 0.08 -0.04 1.22 1.40