============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 4 1.000 32.342 18.348 13.552 -99.200 -91.000 TYR 13 0.840 42.786 16.717 -2.267 -99.200 -91.000 PHE 31 1.000 25.588 9.107 4.426 -99.200 -91.000 TYR 37 0.840 20.347 15.413 8.124 -99.200 -91.000 PHE 44 1.000 26.132 16.320 10.183 -99.200 -91.000 TYR 68 0.840 16.236 31.830 23.102 -99.200 -91.000 TYR 72 0.840 9.657 24.187 16.943 -99.200 -91.000 HIS 78 0.900 14.662 14.215 21.533 -99.200 -91.000 HIS 84 0.900 7.218 4.718 17.165 -99.200 -91.000 HIS 85 0.900 2.458 9.097 12.351 -99.200 -91.000 TRP 92 1.040 9.563 16.233 5.435 -99.200 -91.000 TRP6 92 1.020 9.776 14.702 3.645 -99.200 -91.000 TYR 101 0.840 23.071 25.203 13.783 -99.200 -91.000 TYR 105 0.840 29.256 30.260 16.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cx5R1 PRO 2 HA -0.01 -0.05 0.18 -0.51 4.44 4.05 3cx5R1 PRO 2 HB2 -0.02 -0.05 0.03 -0.04 2.28 2.19 3cx5R1 PRO 2 HB3 -0.01 -0.00 -0.02 -0.04 2.02 1.94 3cx5R1 PRO 2 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 3cx5R1 PRO 2 HG3 -0.00 0.01 0.02 -0.04 2.03 2.01 3cx5R1 PRO 2 HD2 -0.01 0.00 0.03 -0.04 3.68 3.66 3cx5R1 PRO 2 HD3 -0.00 0.01 0.01 -0.04 3.65 3.63 3cx5R1 GLN 3 H -0.07 0.14 0.06 -0.55 8.47 8.06 3cx5R1 GLN 3 HA -0.05 0.04 0.52 -0.75 4.36 4.11 3cx5R1 GLN 3 HB2 -0.07 0.02 0.10 -0.04 2.15 2.16 3cx5R1 GLN 3 HB3 -0.13 -0.00 0.09 -0.04 2.02 1.94 3cx5R1 GLN 3 HG2 -0.10 0.11 -0.11 -0.04 2.40 2.26 3cx5R1 GLN 3 HG3 -0.06 -0.01 0.04 -0.04 2.39 2.31 3cx5R1 GLN 3 HE21 -0.06 0.04 -0.11 -0.04 6.97 6.79 3cx5R1 GLN 3 HE22 -0.06 -0.06 -0.20 -0.04 7.69 7.34 3cx5R1 SER 4 H -0.04 0.11 0.21 -0.55 8.46 8.19 3cx5R1 SER 4 HA -0.00 0.17 0.49 -0.75 4.49 4.40 3cx5R1 SER 4 HB2 0.05 -0.04 0.16 -0.04 3.95 4.07 3cx5R1 SER 4 HB3 0.01 0.19 0.16 -0.04 3.93 4.25 3cx5R1 PHE 5 H 0.25 0.22 0.15 -0.55 8.34 8.41 3cx5R1 PHE 5 HA 0.01 0.15 0.54 -0.75 4.62 4.57 3cx5R1 PHE 5 HB2 0.01 0.01 0.05 -0.04 3.15 3.18 3cx5R1 PHE 5 HB3 0.01 0.02 0.00 -0.04 3.06 3.06 3cx5R1 PHE 5 HD2 0.03 -0.03 0.02 -0.04 7.28 7.26 3cx5R1 PHE 5 HE2 0.11 0.04 -0.04 -0.04 7.38 7.45 3cx5R1 PHE 5 HZ 0.06 0.03 -0.03 -0.04 7.32 7.34 3cx5R1 THR 6 H 0.11 0.09 -0.14 -0.55 8.28 7.79 3cx5R1 THR 6 HA 0.06 0.13 0.44 -0.75 4.39 4.27 3cx5R1 THR 6 HB 0.03 -0.02 0.02 -0.04 4.32 4.31 3cx5R1 THR 6 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 3cx5R1 SER 7 H 0.01 0.06 -0.40 -0.55 8.46 7.59 3cx5R1 SER 7 HA -0.01 0.12 0.46 -0.75 4.49 4.30 3cx5R1 SER 7 HB2 -0.02 0.00 0.06 -0.04 3.95 3.96 3cx5R1 SER 7 HB3 -0.04 0.13 0.10 -0.04 3.93 4.07 3cx5R1 ILE 8 H -0.04 0.33 -0.16 -0.55 8.25 7.84 3cx5R1 ILE 8 HA -0.05 0.07 0.40 -0.75 4.18 3.85 3cx5R1 ILE 8 HB -0.04 0.01 0.14 -0.04 1.89 1.95 3cx5R1 ILE 8 HG12 -0.14 -0.01 -0.02 -0.04 1.49 1.28 3cx5R1 ILE 8 HG13 -0.17 0.18 -0.02 -0.04 1.21 1.16 3cx5R1 ILE 8 HG23 -0.05 0.00 -0.09 -0.04 0.93 0.75 3cx5R1 ILE 8 HD13 -0.52 -0.01 -0.10 -0.04 0.88 0.21 3cx5R1 ALA 9 H 0.05 0.53 -0.24 -0.55 8.40 8.20 3cx5R1 ALA 9 HA 0.04 0.02 0.38 -0.75 4.34 4.02 3cx5R1 ALA 9 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 3cx5R1 ARG 10 H 0.02 0.40 -0.27 -0.55 8.46 8.05 3cx5R1 ARG 10 HA 0.03 0.03 0.38 -0.75 4.34 4.02 3cx5R1 ARG 10 HB2 0.01 0.06 0.14 -0.04 1.90 2.07 3cx5R1 ARG 10 HB3 -0.00 0.06 0.19 -0.04 1.80 2.00 3cx5R1 ARG 10 HG2 -0.02 0.01 -0.23 -0.04 1.67 1.39 3cx5R1 ARG 10 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 3cx5R1 ARG 10 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3cx5R1 ARG 10 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3cx5R1 ILE 11 H -0.00 0.52 -0.14 -0.55 8.25 8.08 3cx5R1 ILE 11 HA 0.00 0.04 0.42 -0.75 4.18 3.89 3cx5R1 ILE 11 HB -0.02 0.07 0.15 -0.04 1.89 2.05 3cx5R1 ILE 11 HG12 -0.06 -0.03 0.03 -0.04 1.49 1.39 3cx5R1 ILE 11 HG13 -0.03 0.12 0.11 -0.04 1.21 1.37 3cx5R1 ILE 11 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 3cx5R1 ILE 11 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.75 3cx5R1 GLY 12 H 0.01 0.68 -0.08 -0.55 8.43 8.50 3cx5R1 GLY 12 HA2 0.01 -0.01 0.36 -0.51 4.01 3.87 3cx5R1 GLY 12 HA3 0.01 0.06 0.30 -0.51 4.01 3.88 3cx5R1 ASP 13 H 0.04 0.89 -0.04 -0.55 8.40 8.75 3cx5R1 ASP 13 HA 0.02 -0.01 0.46 -0.75 4.63 4.34 3cx5R1 ASP 13 HB2 0.05 0.13 0.13 -0.04 2.71 2.98 3cx5R1 ASP 13 HB3 0.03 -0.05 0.01 -0.04 2.70 2.66 3cx5R1 TYR 14 H 0.15 0.44 -0.31 -0.55 8.29 8.02 3cx5R1 TYR 14 HA -0.01 0.01 0.35 -0.75 4.56 4.15 3cx5R1 TYR 14 HB2 -0.01 0.07 0.14 -0.04 3.06 3.23 3cx5R1 TYR 14 HB3 -0.01 0.18 0.17 -0.04 2.98 3.28 3cx5R1 TYR 14 HD2 -0.01 0.02 -0.09 -0.04 7.15 7.02 3cx5R1 TYR 14 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 3cx5R1 ILE 15 H 0.11 0.41 -0.19 -0.55 8.25 8.03 3cx5R1 ILE 15 HA -0.01 -0.02 0.44 -0.75 4.18 3.84 3cx5R1 ILE 15 HB 0.02 0.15 0.16 -0.04 1.89 2.18 3cx5R1 ILE 15 HG12 0.08 -0.07 0.01 -0.04 1.49 1.47 3cx5R1 ILE 15 HG13 0.12 0.17 0.06 -0.04 1.21 1.52 3cx5R1 ILE 15 HG23 -0.00 -0.03 -0.22 -0.04 0.93 0.63 3cx5R1 ILE 15 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 3cx5R1 LEU 16 H -0.00 0.54 -0.09 -0.55 8.37 8.27 3cx5R1 LEU 16 HA -0.02 -0.01 0.39 -0.75 4.35 3.96 3cx5R1 LEU 16 HB2 -0.00 0.13 0.20 -0.04 1.64 1.93 3cx5R1 LEU 16 HB3 -0.01 -0.00 -0.04 -0.04 1.64 1.54 3cx5R1 LEU 16 HG -0.00 -0.02 0.02 -0.04 1.64 1.60 3cx5R1 LEU 16 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 3cx5R1 LEU 16 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 3cx5R1 LYS 17 H -0.07 0.59 -0.16 -0.55 8.42 8.23 3cx5R1 LYS 17 HA -0.05 0.06 0.56 -0.75 4.32 4.14 3cx5R1 LYS 17 HB2 -0.11 0.07 0.05 -0.04 1.87 1.85 3cx5R1 LYS 17 HB3 -0.07 -0.07 0.12 -0.04 1.79 1.73 3cx5R1 LYS 17 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.36 3cx5R1 LYS 17 HG3 -0.02 0.09 0.04 -0.04 1.46 1.53 3cx5R1 LYS 17 HD2 -0.01 0.00 -0.09 -0.04 1.69 1.56 3cx5R1 LYS 17 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 3cx5R1 LYS 17 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3cx5R1 LYS 17 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 3cx5R1 SER 18 H -0.13 0.33 -0.58 -0.55 8.46 7.54 3cx5R1 SER 18 HA -0.13 0.18 0.89 -0.75 4.49 4.67 3cx5R1 SER 18 HB2 -0.37 0.11 0.10 -0.04 3.95 3.75 3cx5R1 SER 18 HB3 -0.18 0.13 0.28 -0.04 3.93 4.12 3cx5R1 PRO 19 HA -0.03 0.10 0.35 -0.51 4.44 4.35 3cx5R1 PRO 19 HB2 -0.03 -0.02 0.07 -0.04 2.28 2.26 3cx5R1 PRO 19 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 3cx5R1 PRO 19 HG2 -0.03 0.03 0.10 -0.04 2.03 2.09 3cx5R1 PRO 19 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 3cx5R1 PRO 19 HD2 -0.06 0.02 0.24 -0.04 3.68 3.85 3cx5R1 PRO 19 HD3 -0.07 0.47 0.29 -0.04 3.65 4.31 3cx5R1 VAL 20 H -0.04 0.09 -0.24 -0.55 8.24 7.50 3cx5R1 VAL 20 HA -0.02 0.11 0.44 -0.75 4.13 3.92 3cx5R1 VAL 20 HB -0.02 -0.07 0.11 -0.04 2.12 2.10 3cx5R1 VAL 20 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.86 3cx5R1 VAL 20 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 3cx5R1 LEU 21 H -0.04 0.10 0.01 -0.55 8.37 7.90 3cx5R1 LEU 21 HA -0.01 0.03 0.47 -0.75 4.35 4.09 3cx5R1 LEU 21 HB2 -0.04 0.17 0.23 -0.04 1.64 1.95 3cx5R1 LEU 21 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 3cx5R1 LEU 21 HG 0.07 0.04 0.04 -0.04 1.64 1.74 3cx5R1 LEU 21 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 3cx5R1 LEU 21 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.87 3cx5R1 SER 22 H -0.04 0.78 -0.08 -0.55 8.46 8.58 3cx5R1 SER 22 HA -0.02 -0.08 0.35 -0.75 4.49 3.99 3cx5R1 SER 22 HB2 -0.03 0.24 0.08 -0.04 3.95 4.19 3cx5R1 SER 22 HB3 -0.02 -0.00 0.03 -0.04 3.93 3.89 3cx5R1 LYS 23 H -0.01 0.42 -0.23 -0.55 8.42 8.04 3cx5R1 LYS 23 HA -0.00 0.03 0.51 -0.75 4.32 4.10 3cx5R1 LYS 23 HB2 -0.01 0.18 0.21 -0.04 1.87 2.21 3cx5R1 LYS 23 HB3 -0.00 -0.06 0.04 -0.04 1.79 1.73 3cx5R1 LYS 23 HG2 -0.00 -0.06 0.07 -0.04 1.46 1.42 3cx5R1 LYS 23 HG3 -0.01 0.05 0.09 -0.04 1.46 1.55 3cx5R1 LYS 23 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 3cx5R1 LYS 23 HD3 -0.01 0.05 0.04 -0.04 1.68 1.71 3cx5R1 LYS 23 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 3cx5R1 LYS 23 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 3cx5R1 LEU 24 H -0.01 0.25 -0.29 -0.55 8.37 7.78 3cx5R1 LEU 24 HA -0.00 0.10 0.68 -0.75 4.35 4.37 3cx5R1 LEU 24 HB2 -0.00 0.03 0.09 -0.04 1.64 1.71 3cx5R1 LEU 24 HB3 -0.00 0.02 0.17 -0.04 1.64 1.79 3cx5R1 LEU 24 HG -0.00 -0.02 -0.09 -0.04 1.64 1.49 3cx5R1 LEU 24 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 3cx5R1 LEU 24 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 3cx5R1 CYS 25 H -0.01 0.68 0.11 -0.55 8.50 8.73 3cx5R1 CYS 25 HA -0.01 0.14 0.89 -0.75 4.58 4.85 3cx5R1 CYS 25 HB2 -0.01 0.07 0.09 -0.04 2.97 3.08 3cx5R1 CYS 25 HB3 -0.02 -0.07 -0.01 -0.04 2.97 2.83 3cx5R1 VAL 26 H -0.00 0.42 0.11 -0.55 8.24 8.22 3cx5R1 VAL 26 HA 0.00 -0.05 0.39 -0.75 4.13 3.72 3cx5R1 VAL 26 HB 0.00 0.24 0.16 -0.04 2.12 2.49 3cx5R1 VAL 26 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 3cx5R1 VAL 26 HG23 -0.00 -0.02 0.10 -0.04 0.95 0.99 3cx5R1 PRO 27 HA 0.02 0.03 0.45 -0.51 4.44 4.42 3cx5R1 PRO 27 HB2 0.01 0.07 -0.03 -0.04 2.28 2.29 3cx5R1 PRO 27 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 3cx5R1 PRO 27 HG2 0.01 0.25 0.07 -0.04 2.03 2.31 3cx5R1 PRO 27 HG3 0.01 -0.03 0.03 -0.04 2.03 2.00 3cx5R1 PRO 27 HD2 0.00 0.12 -0.53 -0.04 3.68 3.23 3cx5R1 PRO 27 HD3 0.00 0.20 0.02 -0.04 3.65 3.83 3cx5R1 VAL 28 H 0.01 0.33 -0.29 -0.55 8.24 7.73 3cx5R1 VAL 28 HA 0.03 0.03 0.45 -0.75 4.13 3.89 3cx5R1 VAL 28 HB -0.00 0.18 0.19 -0.04 2.12 2.45 3cx5R1 VAL 28 HG13 0.01 -0.03 -0.03 -0.04 0.97 0.88 3cx5R1 VAL 28 HG23 0.01 0.02 0.10 -0.04 0.95 1.04 3cx5R1 ALA 29 H 0.01 0.55 -0.09 -0.55 8.40 8.33 3cx5R1 ALA 29 HA 0.06 0.00 0.40 -0.75 4.34 4.05 3cx5R1 ALA 29 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 3cx5R1 ASN 30 H 0.04 0.58 -0.14 -0.55 8.53 8.46 3cx5R1 ASN 30 HA 0.05 -0.01 0.41 -0.75 4.76 4.46 3cx5R1 ASN 30 HB2 0.03 0.17 0.16 -0.04 2.88 3.20 3cx5R1 ASN 30 HB3 0.03 -0.06 0.02 -0.04 2.79 2.74 3cx5R1 ASN 30 HD21 0.02 -0.04 -0.10 -0.04 7.03 6.87 3cx5R1 ASN 30 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.66 3cx5R1 GLN 31 H 0.06 0.48 -0.20 -0.55 8.47 8.26 3cx5R1 GLN 31 HA 0.02 0.02 0.56 -0.75 4.36 4.21 3cx5R1 GLN 31 HB2 0.03 0.06 0.14 -0.04 2.15 2.34 3cx5R1 GLN 31 HB3 0.06 0.12 0.13 -0.04 2.02 2.29 3cx5R1 GLN 31 HG2 0.03 0.00 0.01 -0.04 2.40 2.40 3cx5R1 GLN 31 HG3 0.03 -0.02 -0.05 -0.04 2.39 2.31 3cx5R1 GLN 31 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 3cx5R1 GLN 31 HE22 0.02 0.03 0.02 -0.04 7.69 7.71 3cx5R1 PHE 32 H 0.19 0.50 -0.14 -0.55 8.34 8.34 3cx5R1 PHE 32 HA -0.00 0.03 0.42 -0.75 4.62 4.31 3cx5R1 PHE 32 HB2 -0.00 0.04 0.11 -0.04 3.15 3.26 3cx5R1 PHE 32 HB3 -0.00 0.14 0.22 -0.04 3.06 3.38 3cx5R1 PHE 32 HD2 0.01 0.02 -0.05 -0.04 7.28 7.21 3cx5R1 PHE 32 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.31 3cx5R1 PHE 32 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.28 3cx5R1 ILE 33 H 0.13 0.56 -0.14 -0.55 8.25 8.25 3cx5R1 ILE 33 HA -0.07 0.01 0.45 -0.75 4.18 3.82 3cx5R1 ILE 33 HB 0.05 0.13 0.18 -0.04 1.89 2.21 3cx5R1 ILE 33 HG12 0.24 -0.07 0.03 -0.04 1.49 1.65 3cx5R1 ILE 33 HG13 0.24 0.11 0.06 -0.04 1.21 1.58 3cx5R1 ILE 33 HG23 -0.08 -0.02 -0.10 -0.04 0.93 0.68 3cx5R1 ILE 33 HD13 0.10 -0.02 -0.01 -0.04 0.88 0.91 3cx5R1 ASN 34 H -0.05 0.46 -0.15 -0.55 8.53 8.25 3cx5R1 ASN 34 HA -0.17 -0.02 0.48 -0.75 4.76 4.29 3cx5R1 ASN 34 HB2 -0.03 0.08 0.18 -0.04 2.88 3.06 3cx5R1 ASN 34 HB3 -0.04 -0.03 0.06 -0.04 2.79 2.74 3cx5R1 ASN 34 HD21 0.01 -0.10 0.00 -0.04 7.03 6.90 3cx5R1 ASN 34 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 3cx5R1 LEU 35 H -0.12 0.52 -0.21 -0.55 8.37 8.02 3cx5R1 LEU 35 HA -0.10 0.05 0.48 -0.75 4.35 4.02 3cx5R1 LEU 35 HB2 -0.13 0.10 0.14 -0.04 1.64 1.70 3cx5R1 LEU 35 HB3 -0.10 -0.04 0.02 -0.04 1.64 1.48 3cx5R1 LEU 35 HG -0.03 0.06 0.06 -0.04 1.64 1.69 3cx5R1 LEU 35 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 3cx5R1 LEU 35 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.81 3cx5R1 ALA 36 H -0.28 0.29 -0.33 -0.55 8.40 7.54 3cx5R1 ALA 36 HA -0.21 0.02 0.39 -0.75 4.34 3.78 3cx5R1 ALA 36 HB3 -0.17 0.03 0.15 -0.04 1.41 1.38 3cx5R1 GLY 37 H -0.29 0.29 -0.27 -0.55 8.43 7.62 3cx5R1 GLY 37 HA2 -0.33 0.03 0.28 -0.51 4.01 3.49 3cx5R1 GLY 37 HA3 -0.20 0.22 0.41 -0.51 4.01 3.93 3cx5R1 TYR 38 H -0.15 0.14 -0.28 -0.55 8.29 7.45 3cx5R1 TYR 38 HA -0.11 0.16 0.35 -0.75 4.56 4.21 3cx5R1 TYR 38 HB2 -0.05 -0.00 -0.09 -0.04 3.06 2.88 3cx5R1 TYR 38 HB3 -0.04 0.08 -0.02 -0.04 2.98 2.96 3cx5R1 TYR 38 HD2 0.01 0.17 -0.29 -0.04 7.15 6.99 3cx5R1 TYR 38 HE2 0.11 -0.04 -0.01 -0.04 6.85 6.87 3cx5R1 LYS 39 H -0.63 0.11 -0.20 -0.55 8.42 7.15 3cx5R1 LYS 39 HA -0.01 0.25 0.45 -0.75 4.32 4.26 3cx5R1 LYS 39 HB2 -0.30 0.00 0.03 -0.04 1.87 1.56 3cx5R1 LYS 39 HB3 -0.06 0.17 0.12 -0.04 1.79 1.97 3cx5R1 LYS 39 HG2 0.03 0.08 0.02 -0.04 1.46 1.55 3cx5R1 LYS 39 HG3 -0.74 -0.10 0.02 -0.04 1.46 0.60 3cx5R1 LYS 39 HD2 -0.01 0.17 -0.19 -0.04 1.69 1.62 3cx5R1 LYS 39 HD3 -0.02 -0.07 -0.09 -0.04 1.68 1.46 3cx5R1 LYS 39 HE2 -0.35 0.02 -0.09 -0.04 2.99 2.53 3cx5R1 LYS 39 HE3 -0.16 0.05 -0.03 -0.04 2.99 2.80 3cx5R1 LYS 40 H -0.47 0.32 -0.45 -0.55 8.42 7.26 3cx5R1 LYS 40 HA -1.73 0.06 0.47 -0.75 4.32 2.36 3cx5R1 LYS 40 HB2 -0.54 0.26 0.10 -0.04 1.87 1.65 3cx5R1 LYS 40 HB3 -0.94 -0.03 0.13 -0.04 1.79 0.90 3cx5R1 LYS 40 HG2 -2.41 -0.03 0.02 -0.04 1.46 -1.00 3cx5R1 LYS 40 HG3 -0.79 -0.11 0.04 -0.04 1.46 0.56 3cx5R1 LYS 40 HD2 -0.42 0.07 0.06 -0.04 1.69 1.36 3cx5R1 LYS 40 HD3 -0.62 -0.02 0.03 -0.04 1.68 1.03 3cx5R1 LYS 40 HE2 -0.46 -0.06 0.02 -0.04 2.99 2.45 3cx5R1 LYS 40 HE3 -0.35 0.08 0.06 -0.04 2.99 2.74 3cx5R1 LEU 41 H -0.19 0.39 -0.40 -0.55 8.37 7.63 3cx5R1 LEU 41 HA -0.07 0.11 0.78 -0.75 4.35 4.42 3cx5R1 LEU 41 HB2 -0.07 0.07 0.15 -0.04 1.64 1.75 3cx5R1 LEU 41 HB3 -0.07 -0.05 0.14 -0.04 1.64 1.63 3cx5R1 LEU 41 HG -0.06 0.04 0.10 -0.04 1.64 1.67 3cx5R1 LEU 41 HD13 -0.07 0.02 -0.07 -0.04 0.93 0.76 3cx5R1 LEU 41 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 3cx5R1 GLY 42 H -0.06 0.30 -0.33 -0.55 8.43 7.79 3cx5R1 GLY 42 HA2 0.06 0.07 0.31 -0.51 4.01 3.94 3cx5R1 GLY 42 HA3 0.01 0.10 0.52 -0.51 4.01 4.13 3cx5R1 LEU 43 H 0.04 0.31 -0.09 -0.55 8.37 8.07 3cx5R1 LEU 43 HA 0.03 0.17 0.81 -0.75 4.35 4.61 3cx5R1 LEU 43 HB2 0.10 0.02 -0.11 -0.04 1.64 1.61 3cx5R1 LEU 43 HB3 -0.01 -0.00 -0.12 -0.04 1.64 1.47 3cx5R1 LEU 43 HG -0.05 0.13 -0.29 -0.04 1.64 1.39 3cx5R1 LEU 43 HD13 -0.07 -0.00 -0.07 -0.04 0.93 0.74 3cx5R1 LEU 43 HD23 -0.08 -0.01 -0.18 -0.04 0.89 0.59 3cx5R1 LYS 44 H 0.07 0.16 0.14 -0.55 8.42 8.24 3cx5R1 LYS 44 HA 0.27 0.18 0.69 -0.75 4.32 4.70 3cx5R1 LYS 44 HB2 0.22 -0.10 0.06 -0.04 1.87 2.01 3cx5R1 LYS 44 HB3 0.23 -0.01 0.10 -0.04 1.79 2.06 3cx5R1 LYS 44 HG2 0.14 0.07 -0.10 -0.04 1.46 1.52 3cx5R1 LYS 44 HG3 0.08 0.05 -0.03 -0.04 1.46 1.52 3cx5R1 LYS 44 HD2 0.04 -0.09 0.07 -0.04 1.69 1.66 3cx5R1 LYS 44 HD3 0.17 0.05 0.20 -0.04 1.68 2.05 3cx5R1 LYS 44 HE2 0.06 0.01 0.00 -0.04 2.99 3.02 3cx5R1 LYS 44 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 3cx5R1 PHE 45 H 0.27 0.22 0.06 -0.55 8.34 8.34 3cx5R1 PHE 45 HA -0.74 0.13 0.24 -0.75 4.62 3.49 3cx5R1 PHE 45 HB2 -0.11 0.07 0.07 -0.04 3.15 3.14 3cx5R1 PHE 45 HB3 -0.01 -0.01 0.04 -0.04 3.06 3.05 3cx5R1 PHE 45 HD2 -0.16 -0.01 -0.12 -0.04 7.28 6.95 3cx5R1 PHE 45 HE2 0.10 0.01 -0.08 -0.04 7.38 7.37 3cx5R1 PHE 45 HZ 0.06 0.02 -0.08 -0.04 7.32 7.28 3cx5R1 ASP 46 H 0.06 0.13 -0.19 -0.55 8.40 7.86 3cx5R1 ASP 46 HA -0.32 0.07 0.39 -0.75 4.63 4.01 3cx5R1 ASP 46 HB2 -0.31 0.07 0.10 -0.04 2.71 2.53 3cx5R1 ASP 46 HB3 -0.62 0.06 0.05 -0.04 2.70 2.15 3cx5R1 ASP 47 H -0.06 0.33 -0.51 -0.55 8.40 7.61 3cx5R1 ASP 47 HA 0.00 0.06 0.41 -0.75 4.63 4.36 3cx5R1 ASP 47 HB2 -0.08 0.14 0.01 -0.04 2.71 2.74 3cx5R1 ASP 47 HB3 -0.04 0.05 0.04 -0.04 2.70 2.70 3cx5R1 LEU 48 H -0.43 0.46 -0.31 -0.55 8.37 7.54 3cx5R1 LEU 48 HA -0.19 0.12 0.56 -0.75 4.35 4.08 3cx5R1 LEU 48 HB2 -0.79 0.28 0.15 -0.04 1.64 1.24 3cx5R1 LEU 48 HB3 -0.38 -0.07 -0.06 -0.04 1.64 1.10 3cx5R1 LEU 48 HG -0.17 0.01 -0.01 -0.04 1.64 1.44 3cx5R1 LEU 48 HD13 -0.22 0.03 -0.18 -0.04 0.93 0.52 3cx5R1 LEU 48 HD23 -0.37 -0.03 -0.05 -0.04 0.89 0.40 3cx5R1 ILE 49 H -0.32 0.19 -0.30 -0.55 8.25 7.28 3cx5R1 ILE 49 HA -0.07 -0.02 0.43 -0.75 4.18 3.76 3cx5R1 ILE 49 HB -0.11 0.08 0.04 -0.04 1.89 1.86 3cx5R1 ILE 49 HG12 0.24 -0.02 -0.02 -0.04 1.49 1.65 3cx5R1 ILE 49 HG13 -0.43 0.03 0.01 -0.04 1.21 0.78 3cx5R1 ILE 49 HG23 0.14 0.01 -0.14 -0.04 0.93 0.90 3cx5R1 ILE 49 HD13 -0.17 -0.01 -0.00 -0.04 0.88 0.65 3cx5R1 ALA 50 H 0.00 0.08 0.17 -0.55 8.40 8.10 3cx5R1 ALA 50 HA -0.01 0.07 0.44 -0.75 4.34 4.08 3cx5R1 ALA 50 HB3 0.01 0.00 0.10 -0.04 1.41 1.49 3cx5R1 GLU 51 H -0.00 0.16 0.18 -0.55 8.60 8.39 3cx5R1 GLU 51 HA 0.00 0.14 0.76 -0.75 4.29 4.43 3cx5R1 GLU 51 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 3cx5R1 GLU 51 HB3 -0.02 0.17 0.03 -0.04 1.99 2.13 3cx5R1 GLU 51 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 3cx5R1 GLU 51 HG3 -0.00 -0.03 -0.29 -0.04 2.34 1.98 3cx5R1 GLU 52 H 0.01 0.09 -0.15 -0.55 8.60 8.00 3cx5R1 GLU 52 HA 0.00 0.15 0.47 -0.75 4.29 4.16 3cx5R1 GLU 52 HB2 0.01 -0.00 0.15 -0.04 2.09 2.20 3cx5R1 GLU 52 HB3 0.00 0.04 0.14 -0.04 1.99 2.13 3cx5R1 GLU 52 HG2 0.00 0.04 0.02 -0.04 2.34 2.37 3cx5R1 GLU 52 HG3 0.00 0.04 -0.05 -0.04 2.34 2.30 3cx5R1 ASN 53 H 0.01 0.69 -0.01 -0.55 8.53 8.67 3cx5R1 ASN 53 HA 0.01 0.19 0.57 -0.75 4.76 4.77 3cx5R1 ASN 53 HB2 0.02 -0.04 0.06 -0.04 2.88 2.89 3cx5R1 ASN 53 HB3 0.02 0.17 -0.14 -0.04 2.79 2.80 3cx5R1 ASN 53 HD21 0.05 0.25 -0.11 -0.04 7.03 7.17 3cx5R1 ASN 53 HD22 0.03 0.01 -0.44 -0.04 7.74 7.30 3cx5R1 PRO 54 HA 0.01 0.10 0.48 -0.51 4.44 4.52 3cx5R1 PRO 54 HB2 0.01 0.06 0.01 -0.04 2.28 2.31 3cx5R1 PRO 54 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 3cx5R1 PRO 54 HG2 0.01 -0.04 0.12 -0.04 2.03 2.08 3cx5R1 PRO 54 HG3 0.01 0.12 0.09 -0.04 2.03 2.21 3cx5R1 PRO 54 HD2 0.01 0.13 0.24 -0.04 3.68 4.03 3cx5R1 PRO 54 HD3 0.01 0.20 0.14 -0.04 3.65 3.96 3cx5R1 ILE 55 H 0.02 0.15 -0.13 -0.55 8.25 7.74 3cx5R1 ILE 55 HA 0.02 0.11 0.36 -0.75 4.18 3.91 3cx5R1 ILE 55 HB 0.05 -0.01 0.07 -0.04 1.89 1.95 3cx5R1 ILE 55 HG12 0.03 -0.01 0.04 -0.04 1.49 1.51 3cx5R1 ILE 55 HG13 0.05 0.01 0.01 -0.04 1.21 1.23 3cx5R1 ILE 55 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.80 3cx5R1 ILE 55 HD13 0.02 0.00 -0.13 -0.04 0.88 0.73 3cx5R1 MET 56 H 0.02 0.13 -0.18 -0.55 8.47 7.89 3cx5R1 MET 56 HA -0.03 0.00 0.42 -0.75 4.52 4.16 3cx5R1 MET 56 HB2 0.01 0.04 0.10 -0.04 2.15 2.25 3cx5R1 MET 56 HB3 -0.02 0.06 0.02 -0.04 2.03 2.05 3cx5R1 MET 56 HG2 0.03 -0.13 -0.03 -0.04 2.63 2.45 3cx5R1 MET 56 HG3 0.02 0.35 -0.04 -0.04 2.56 2.85 3cx5R1 MET 56 HE3 -0.06 0.05 -0.13 -0.04 2.10 1.91 3cx5R1 GLN 57 H -0.00 0.40 -0.17 -0.55 8.47 8.15 3cx5R1 GLN 57 HA -0.01 0.06 0.52 -0.75 4.36 4.17 3cx5R1 GLN 57 HB2 -0.00 0.02 0.13 -0.04 2.15 2.26 3cx5R1 GLN 57 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.98 3cx5R1 GLN 57 HG2 -0.00 0.20 0.10 -0.04 2.40 2.66 3cx5R1 GLN 57 HG3 -0.00 -0.05 -0.04 -0.04 2.39 2.26 3cx5R1 GLN 57 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.82 3cx5R1 GLN 57 HE22 -0.00 0.48 0.03 -0.04 7.69 8.15 3cx5R1 THR 58 H -0.00 0.50 -0.15 -0.55 8.28 8.08 3cx5R1 THR 58 HA -0.00 0.04 0.43 -0.75 4.39 4.10 3cx5R1 THR 58 HB 0.01 0.12 0.24 -0.04 4.32 4.65 3cx5R1 THR 58 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 3cx5R1 ALA 59 H -0.01 0.48 -0.10 -0.55 8.40 8.22 3cx5R1 ALA 59 HA 0.03 0.02 0.30 -0.75 4.34 3.94 3cx5R1 ALA 59 HB3 -0.03 0.00 -0.01 -0.04 1.41 1.34 3cx5R1 LEU 60 H -0.05 0.68 -0.08 -0.55 8.37 8.38 3cx5R1 LEU 60 HA -0.10 -0.02 0.42 -0.75 4.35 3.90 3cx5R1 LEU 60 HB2 -0.04 0.08 0.14 -0.04 1.64 1.78 3cx5R1 LEU 60 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.55 3cx5R1 LEU 60 HG -0.05 0.07 0.09 -0.04 1.64 1.71 3cx5R1 LEU 60 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 3cx5R1 LEU 60 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.80 3cx5R1 ARG 61 H -0.05 0.43 -0.31 -0.55 8.46 7.98 3cx5R1 ARG 61 HA -0.05 0.03 0.52 -0.75 4.34 4.08 3cx5R1 ARG 61 HB2 -0.02 0.06 0.14 -0.04 1.90 2.04 3cx5R1 ARG 61 HB3 -0.02 0.09 0.14 -0.04 1.80 1.97 3cx5R1 ARG 61 HG2 -0.02 -0.01 -0.08 -0.04 1.67 1.52 3cx5R1 ARG 61 HG3 -0.02 -0.04 0.07 -0.04 1.67 1.64 3cx5R1 ARG 61 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3cx5R1 ARG 61 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.15 3cx5R1 ARG 62 H -0.07 0.36 -0.21 -0.55 8.46 7.99 3cx5R1 ARG 62 HA -0.04 0.06 0.52 -0.75 4.34 4.12 3cx5R1 ARG 62 HB2 0.02 0.14 0.15 -0.04 1.90 2.17 3cx5R1 ARG 62 HB3 0.12 -0.09 0.05 -0.04 1.80 1.84 3cx5R1 ARG 62 HG2 0.09 -0.07 0.03 -0.04 1.67 1.68 3cx5R1 ARG 62 HG3 0.02 0.01 -0.00 -0.04 1.67 1.65 3cx5R1 ARG 62 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 3cx5R1 ARG 62 HD3 0.02 0.23 0.04 -0.04 3.22 3.46 3cx5R1 LEU 63 H -0.24 0.21 -0.42 -0.55 8.37 7.37 3cx5R1 LEU 63 HA -0.72 -0.00 0.44 -0.75 4.35 3.31 3cx5R1 LEU 63 HB2 -0.27 0.01 0.10 -0.04 1.64 1.44 3cx5R1 LEU 63 HB3 -0.17 0.14 0.09 -0.04 1.64 1.66 3cx5R1 LEU 63 HG -0.13 0.03 -0.20 -0.04 1.64 1.30 3cx5R1 LEU 63 HD13 -0.10 -0.02 -0.01 -0.04 0.93 0.76 3cx5R1 LEU 63 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.72 3cx5R1 PRO 64 HA -0.08 0.10 0.49 -0.51 4.44 4.44 3cx5R1 PRO 64 HB2 -0.03 -0.14 0.08 -0.04 2.28 2.15 3cx5R1 PRO 64 HB3 -0.00 0.10 0.17 -0.04 2.02 2.24 3cx5R1 PRO 64 HG2 -0.02 -0.11 0.14 -0.04 2.03 2.01 3cx5R1 PRO 64 HG3 0.07 0.07 0.13 -0.04 2.03 2.26 3cx5R1 PRO 64 HD2 -0.25 0.05 0.27 -0.04 3.68 3.70 3cx5R1 PRO 64 HD3 -0.06 0.26 0.26 -0.04 3.65 4.08 3cx5R1 GLU 65 H -0.12 0.18 0.20 -0.55 8.60 8.32 3cx5R1 GLU 65 HA -0.40 0.15 0.40 -0.75 4.29 3.69 3cx5R1 GLU 65 HB2 -0.10 -0.07 0.15 -0.04 2.09 2.03 3cx5R1 GLU 65 HB3 -0.36 0.03 0.00 -0.04 1.99 1.62 3cx5R1 GLU 65 HG2 -0.18 0.07 0.10 -0.04 2.34 2.30 3cx5R1 GLU 65 HG3 -0.09 0.01 0.15 -0.04 2.34 2.37 3cx5R1 ASP 66 H -0.08 0.11 -0.12 -0.55 8.40 7.76 3cx5R1 ASP 66 HA 0.07 0.09 0.44 -0.75 4.63 4.47 3cx5R1 ASP 66 HB2 0.03 0.05 0.07 -0.04 2.71 2.81 3cx5R1 ASP 66 HB3 0.02 0.02 0.11 -0.04 2.70 2.80 3cx5R1 GLU 67 H -0.08 0.19 -0.20 -0.55 8.60 7.96 3cx5R1 GLU 67 HA -0.10 0.05 0.43 -0.75 4.29 3.92 3cx5R1 GLU 67 HB2 -0.07 0.16 0.07 -0.04 2.09 2.20 3cx5R1 GLU 67 HB3 -0.15 -0.03 0.03 -0.04 1.99 1.80 3cx5R1 GLU 67 HG2 -0.06 0.01 0.01 -0.04 2.34 2.26 3cx5R1 GLU 67 HG3 -0.02 -0.08 0.03 -0.04 2.34 2.23 3cx5R1 SER 68 H -0.19 0.48 -0.24 -0.55 8.46 7.97 3cx5R1 SER 68 HA -0.08 0.01 0.38 -0.75 4.49 4.05 3cx5R1 SER 68 HB2 -0.19 0.16 -0.06 -0.04 3.95 3.82 3cx5R1 SER 68 HB3 -0.39 0.06 0.11 -0.04 3.93 3.67 3cx5R1 TYR 69 H -0.24 0.62 -0.06 -0.55 8.29 8.06 3cx5R1 TYR 69 HA 0.00 0.03 0.44 -0.75 4.56 4.27 3cx5R1 TYR 69 HB2 -0.02 0.11 0.14 -0.04 3.06 3.25 3cx5R1 TYR 69 HB3 -0.01 -0.04 0.05 -0.04 2.98 2.94 3cx5R1 TYR 69 HD2 -0.01 -0.03 -0.02 -0.04 7.15 7.04 3cx5R1 TYR 69 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.74 3cx5R1 ALA 70 H 0.04 0.36 -0.28 -0.55 8.40 7.97 3cx5R1 ALA 70 HA 0.09 0.04 0.50 -0.75 4.34 4.22 3cx5R1 ALA 70 HB3 -0.02 0.03 0.12 -0.04 1.41 1.49 3cx5R1 ARG 71 H -0.05 0.59 -0.07 -0.55 8.46 8.38 3cx5R1 ARG 71 HA -0.05 -0.01 0.46 -0.75 4.34 3.99 3cx5R1 ARG 71 HB2 -0.10 0.04 0.13 -0.04 1.90 1.92 3cx5R1 ARG 71 HB3 -0.00 0.12 0.14 -0.04 1.80 2.02 3cx5R1 ARG 71 HG2 0.03 -0.01 -0.05 -0.04 1.67 1.59 3cx5R1 ARG 71 HG3 0.07 -0.09 0.04 -0.04 1.67 1.65 3cx5R1 ARG 71 HD2 0.10 0.02 -0.03 -0.04 3.22 3.27 3cx5R1 ARG 71 HD3 0.20 -0.04 -0.04 -0.04 3.22 3.30 3cx5R1 ALA 72 H 0.06 0.53 -0.16 -0.55 8.40 8.29 3cx5R1 ALA 72 HA 0.05 -0.00 0.38 -0.75 4.34 4.02 3cx5R1 ALA 72 HB3 0.10 0.04 0.13 -0.04 1.41 1.64 3cx5R1 TYR 73 H 0.18 0.45 -0.20 -0.55 8.29 8.17 3cx5R1 TYR 73 HA 0.02 -0.01 0.42 -0.75 4.56 4.23 3cx5R1 TYR 73 HB2 0.02 0.00 0.14 -0.04 3.06 3.18 3cx5R1 TYR 73 HB3 0.01 0.14 0.19 -0.04 2.98 3.28 3cx5R1 TYR 73 HD2 0.01 0.01 0.01 -0.04 7.15 7.14 3cx5R1 TYR 73 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 3cx5R1 ARG 74 H 0.04 0.47 -0.09 -0.55 8.46 8.33 3cx5R1 ARG 74 HA -0.24 0.05 0.45 -0.75 4.34 3.85 3cx5R1 ARG 74 HB2 -0.02 0.02 0.20 -0.04 1.90 2.06 3cx5R1 ARG 74 HB3 -0.04 0.03 0.07 -0.04 1.80 1.82 3cx5R1 ARG 74 HG2 0.03 0.01 0.11 -0.04 1.67 1.78 3cx5R1 ARG 74 HG3 0.05 0.18 0.13 -0.04 1.67 1.99 3cx5R1 ARG 74 HD2 0.03 0.21 0.13 -0.04 3.22 3.55 3cx5R1 ARG 74 HD3 0.03 -0.06 0.02 -0.04 3.22 3.17 3cx5R1 ILE 75 H -0.04 0.55 -0.13 -0.55 8.25 8.08 3cx5R1 ILE 75 HA -0.12 0.02 0.42 -0.75 4.18 3.75 3cx5R1 ILE 75 HB 0.02 0.11 0.19 -0.04 1.89 2.17 3cx5R1 ILE 75 HG12 -0.05 -0.00 0.04 -0.04 1.49 1.44 3cx5R1 ILE 75 HG13 -0.02 0.04 0.08 -0.04 1.21 1.27 3cx5R1 ILE 75 HG23 0.08 -0.02 -0.07 -0.04 0.93 0.87 3cx5R1 ILE 75 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 3cx5R1 ILE 76 H -0.02 0.59 -0.02 -0.55 8.25 8.24 3cx5R1 ILE 76 HA 0.12 -0.01 0.36 -0.75 4.18 3.89 3cx5R1 ILE 76 HB 0.01 0.09 0.19 -0.04 1.89 2.14 3cx5R1 ILE 76 HG12 0.05 -0.05 0.04 -0.04 1.49 1.49 3cx5R1 ILE 76 HG13 0.06 0.04 0.10 -0.04 1.21 1.37 3cx5R1 ILE 76 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 3cx5R1 ILE 76 HD13 0.07 -0.02 -0.05 -0.04 0.88 0.84 3cx5R1 ARG 77 H -0.28 0.74 -0.01 -0.55 8.46 8.36 3cx5R1 ARG 77 HA -0.12 -0.04 0.48 -0.75 4.34 3.91 3cx5R1 ARG 77 HB2 -0.63 -0.07 0.12 -0.04 1.90 1.28 3cx5R1 ARG 77 HB3 -0.50 0.17 0.19 -0.04 1.80 1.61 3cx5R1 ARG 77 HG2 -0.11 -0.04 -0.18 -0.04 1.67 1.31 3cx5R1 ARG 77 HG3 -0.13 -0.08 0.01 -0.04 1.67 1.43 3cx5R1 ARG 77 HD2 -0.22 0.10 0.04 -0.04 3.22 3.10 3cx5R1 ARG 77 HD3 -0.06 0.02 -0.11 -0.04 3.22 3.03 3cx5R1 ALA 78 H -0.15 0.53 -0.25 -0.55 8.40 7.98 3cx5R1 ALA 78 HA -0.09 0.08 0.50 -0.75 4.34 4.07 3cx5R1 ALA 78 HB3 -0.17 0.02 0.11 -0.04 1.41 1.34 3cx5R1 HIS 79 H -0.08 0.51 -0.10 -0.55 8.41 8.20 3cx5R1 HIS 79 HA -0.04 0.01 0.49 -0.75 4.63 4.33 3cx5R1 HIS 79 HB2 -0.03 0.13 0.21 -0.04 3.26 3.53 3cx5R1 HIS 79 HB3 -0.03 -0.06 0.02 -0.04 3.20 3.08 3cx5R1 HIS 79 HD2 -0.03 -0.02 0.03 -0.04 6.97 6.91 3cx5R1 HIS 79 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.62 3cx5R1 GLN 80 H 0.03 0.53 -0.10 -0.55 8.47 8.38 3cx5R1 GLN 80 HA 0.01 -0.00 0.40 -0.75 4.36 4.02 3cx5R1 GLN 80 HB2 0.01 -0.01 0.11 -0.04 2.15 2.22 3cx5R1 GLN 80 HB3 -0.01 0.12 0.17 -0.04 2.02 2.27 3cx5R1 GLN 80 HG2 0.01 -0.04 -0.02 -0.04 2.40 2.31 3cx5R1 GLN 80 HG3 0.01 0.02 -0.23 -0.04 2.39 2.15 3cx5R1 GLN 80 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 3cx5R1 GLN 80 HE22 0.01 0.01 -0.04 -0.04 7.69 7.64 3cx5R1 THR 81 H -0.02 0.60 -0.12 -0.55 8.28 8.20 3cx5R1 THR 81 HA 0.03 -0.02 0.32 -0.75 4.39 3.97 3cx5R1 THR 81 HB -0.02 0.09 0.12 -0.04 4.32 4.47 3cx5R1 THR 81 HG23 0.05 0.06 -0.30 -0.04 1.22 0.99 3cx5R1 GLU 82 H -0.03 0.54 -0.17 -0.55 8.60 8.40 3cx5R1 GLU 82 HA -0.04 0.05 0.44 -0.75 4.29 3.99 3cx5R1 GLU 82 HB2 -0.04 0.06 0.17 -0.04 2.09 2.24 3cx5R1 GLU 82 HB3 -0.01 0.09 0.24 -0.04 1.99 2.27 3cx5R1 GLU 82 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 3cx5R1 GLU 82 HG3 -0.02 -0.02 -0.16 -0.04 2.34 2.10 3cx5R1 LEU 83 H -0.05 0.57 -0.10 -0.55 8.37 8.24 3cx5R1 LEU 83 HA -0.26 0.02 0.39 -0.75 4.35 3.75 3cx5R1 LEU 83 HB2 -0.07 -0.08 0.13 -0.04 1.64 1.57 3cx5R1 LEU 83 HB3 -0.04 0.01 0.14 -0.04 1.64 1.70 3cx5R1 LEU 83 HG -0.02 0.25 0.17 -0.04 1.64 2.00 3cx5R1 LEU 83 HD13 -0.02 -0.02 -0.21 -0.04 0.93 0.63 3cx5R1 LEU 83 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.78 3cx5R1 THR 84 H -0.08 0.34 -0.48 -0.55 8.28 7.51 3cx5R1 THR 84 HA -0.02 0.06 0.64 -0.75 4.39 4.32 3cx5R1 THR 84 HB 0.21 -0.09 0.11 -0.04 4.32 4.51 3cx5R1 THR 84 HG23 0.03 0.08 0.01 -0.04 1.22 1.30 3cx5R1 HIS 85 H -0.31 0.43 -0.35 -0.55 8.41 7.63 3cx5R1 HIS 85 HA -0.05 0.07 0.36 -0.75 4.63 4.25 3cx5R1 HIS 85 HB2 -0.15 0.12 0.03 -0.04 3.26 3.23 3cx5R1 HIS 85 HB3 -0.11 -0.10 0.20 -0.04 3.20 3.14 3cx5R1 HIS 85 HD2 -0.02 -0.02 -0.14 -0.04 6.97 6.74 3cx5R1 HIS 85 HE1 -0.01 -0.08 0.01 -0.04 7.75 7.62 3cx5R1 HIS 86 H 0.07 0.44 -0.03 -0.55 8.41 8.35 3cx5R1 HIS 86 HA 0.06 0.11 0.82 -0.75 4.63 4.87 3cx5R1 HIS 86 HB2 0.03 -0.01 -0.06 -0.04 3.26 3.18 3cx5R1 HIS 86 HB3 0.05 0.07 0.12 -0.04 3.20 3.40 3cx5R1 HIS 86 HD2 0.03 0.01 -0.10 -0.04 6.97 6.87 3cx5R1 HIS 86 HE1 0.04 -0.08 0.01 -0.04 7.75 7.67 3cx5R1 LEU 87 H 0.22 0.11 0.16 -0.55 8.37 8.31 3cx5R1 LEU 87 HA 0.05 0.16 0.73 -0.75 4.35 4.54 3cx5R1 LEU 87 HB2 0.24 -0.05 0.06 -0.04 1.64 1.85 3cx5R1 LEU 87 HB3 0.10 0.09 0.15 -0.04 1.64 1.94 3cx5R1 LEU 87 HG 0.07 -0.05 -0.13 -0.04 1.64 1.49 3cx5R1 LEU 87 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 3cx5R1 LEU 87 HD23 -0.08 0.03 -0.10 -0.04 0.89 0.70 3cx5R1 LEU 88 H 0.15 0.53 0.23 -0.55 8.37 8.73 3cx5R1 LEU 88 HA 0.14 0.08 0.55 -0.75 4.35 4.37 3cx5R1 LEU 88 HB2 0.36 0.05 -0.07 -0.04 1.64 1.94 3cx5R1 LEU 88 HB3 0.21 -0.02 0.00 -0.04 1.64 1.80 3cx5R1 LEU 88 HG 0.06 0.01 -0.09 -0.04 1.64 1.57 3cx5R1 LEU 88 HD13 0.08 -0.00 -0.30 -0.04 0.93 0.66 3cx5R1 LEU 88 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 3cx5R1 PRO 89 HA -0.01 0.08 0.51 -0.51 4.44 4.51 3cx5R1 PRO 89 HB2 -0.03 -0.09 0.04 -0.04 2.28 2.16 3cx5R1 PRO 89 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 3cx5R1 PRO 89 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 3cx5R1 PRO 89 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 3cx5R1 PRO 89 HD2 0.08 0.07 0.18 -0.04 3.68 3.96 3cx5R1 PRO 89 HD3 0.07 0.20 0.19 -0.04 3.65 4.07 3cx5R1 ARG 90 H -0.37 0.15 0.16 -0.55 8.46 7.84 3cx5R1 ARG 90 HA -2.44 0.13 0.34 -0.75 4.34 1.62 3cx5R1 ARG 90 HB2 -0.46 -0.05 0.13 -0.04 1.90 1.48 3cx5R1 ARG 90 HB3 -0.69 0.02 -0.02 -0.04 1.80 1.08 3cx5R1 ARG 90 HG2 -1.74 0.06 0.08 -0.04 1.67 0.03 3cx5R1 ARG 90 HG3 -0.49 0.01 0.09 -0.04 1.67 1.24 3cx5R1 ARG 90 HD2 -0.72 -0.00 0.02 -0.04 3.22 2.48 3cx5R1 ARG 90 HD3 -0.37 0.02 0.02 -0.04 3.22 2.85 3cx5R1 ASN 91 H -0.24 0.05 -0.29 -0.55 8.53 7.51 3cx5R1 ASN 91 HA -0.13 0.10 0.42 -0.75 4.76 4.40 3cx5R1 ASN 91 HB2 -0.05 0.03 0.07 -0.04 2.88 2.88 3cx5R1 ASN 91 HB3 -0.10 -0.03 0.05 -0.04 2.79 2.67 3cx5R1 ASN 91 HD21 -0.02 0.00 -0.09 -0.04 7.03 6.88 3cx5R1 ASN 91 HD22 -0.02 0.02 -0.17 -0.04 7.74 7.54 3cx5R1 GLU 92 H -0.06 0.50 -0.38 -0.55 8.60 8.12 3cx5R1 GLU 92 HA 0.08 0.13 0.75 -0.75 4.29 4.49 3cx5R1 GLU 92 HB2 0.14 0.11 0.01 -0.04 2.09 2.30 3cx5R1 GLU 92 HB3 0.13 -0.02 0.05 -0.04 1.99 2.11 3cx5R1 GLU 92 HG2 0.07 0.01 -0.04 -0.04 2.34 2.34 3cx5R1 GLU 92 HG3 0.03 -0.11 -0.13 -0.04 2.34 2.09 3cx5R1 TRP 93 H 0.15 0.25 -0.31 -0.55 7.97 7.51 3cx5R1 TRP 93 HA 0.01 0.11 0.45 -0.75 4.62 4.42 3cx5R1 TRP 93 HB2 -0.00 0.06 0.02 -0.04 3.23 3.26 3cx5R1 TRP 93 HB3 -0.01 -0.02 -0.10 -0.04 3.23 3.05 3cx5R1 TRP 93 HD1 0.00 -0.06 -0.28 -0.04 7.22 6.84 3cx5R1 TRP 93 HE1 0.00 0.55 -0.15 -0.04 10.20 10.57 3cx5R1 TRP 93 HE3 -0.02 -0.01 -0.03 -0.04 7.59 7.48 3cx5R1 TRP 93 HZ2 0.00 0.03 0.01 -0.04 7.44 7.43 3cx5R1 TRP 93 HZ3 -0.02 -0.03 0.00 -0.04 7.13 7.05 3cx5R1 TRP 93 HH2 -0.01 -0.01 0.01 -0.04 7.19 7.14 3cx5R1 ILE 94 H 0.13 0.32 0.23 -0.55 8.25 8.39 3cx5R1 ILE 94 HA 0.12 0.07 0.50 -0.75 4.18 4.11 3cx5R1 ILE 94 HB 0.09 -0.06 0.09 -0.04 1.89 1.96 3cx5R1 ILE 94 HG12 0.09 -0.06 -0.19 -0.04 1.49 1.28 3cx5R1 ILE 94 HG13 0.11 -0.05 -0.65 -0.04 1.21 0.58 3cx5R1 ILE 94 HG23 0.12 -0.02 -0.29 -0.04 0.93 0.70 3cx5R1 ILE 94 HD13 0.08 0.05 -0.10 -0.04 0.88 0.87 3cx5R1 LYS 95 H 0.09 0.12 0.12 -0.55 8.42 8.20 3cx5R1 LYS 95 HA 0.10 0.19 0.59 -0.75 4.32 4.44 3cx5R1 LYS 95 HB2 0.06 -0.09 0.08 -0.04 1.87 1.88 3cx5R1 LYS 95 HB3 0.06 -0.07 0.10 -0.04 1.79 1.84 3cx5R1 LYS 95 HG2 0.07 0.06 -0.04 -0.04 1.46 1.51 3cx5R1 LYS 95 HG3 0.08 0.17 0.01 -0.04 1.46 1.68 3cx5R1 LYS 95 HD2 0.04 -0.06 0.01 -0.04 1.69 1.65 3cx5R1 LYS 95 HD3 0.03 -0.04 0.01 -0.04 1.68 1.65 3cx5R1 LYS 95 HE2 0.04 0.09 0.01 -0.04 2.99 3.09 3cx5R1 LYS 95 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 3cx5R1 ALA 96 H 0.06 0.22 0.14 -0.55 8.40 8.27 3cx5R1 ALA 96 HA 0.06 0.10 0.35 -0.75 4.34 4.10 3cx5R1 ALA 96 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 3cx5R1 GLN 97 H 0.05 0.05 -0.30 -0.55 8.47 7.73 3cx5R1 GLN 97 HA 0.05 0.12 0.35 -0.75 4.36 4.12 3cx5R1 GLN 97 HB2 0.04 -0.02 -0.02 -0.04 2.15 2.11 3cx5R1 GLN 97 HB3 0.04 0.05 0.00 -0.04 2.02 2.07 3cx5R1 GLN 97 HG2 0.03 0.04 -0.00 -0.04 2.40 2.43 3cx5R1 GLN 97 HG3 0.03 0.04 -0.01 -0.04 2.39 2.42 3cx5R1 GLN 97 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 3cx5R1 GLN 97 HE22 0.03 0.06 -0.04 -0.04 7.69 7.69 3cx5R1 GLU 98 H 0.07 0.28 -0.42 -0.55 8.60 7.99 3cx5R1 GLU 98 HA 0.07 0.14 0.69 -0.75 4.29 4.44 3cx5R1 GLU 98 HB2 0.08 0.04 0.06 -0.04 2.09 2.24 3cx5R1 GLU 98 HB3 0.07 0.00 0.11 -0.04 1.99 2.13 3cx5R1 GLU 98 HG2 0.05 0.04 -0.03 -0.04 2.34 2.36 3cx5R1 GLU 98 HG3 0.06 -0.12 -0.06 -0.04 2.34 2.18 3cx5R1 ASP 99 H 0.10 0.33 -0.34 -0.55 8.40 7.94 3cx5R1 ASP 99 HA 0.18 -0.00 0.55 -0.75 4.63 4.60 3cx5R1 ASP 99 HB2 0.15 0.06 -0.00 -0.04 2.71 2.87 3cx5R1 ASP 99 HB3 0.13 0.13 0.20 -0.04 2.70 3.13 3cx5R1 VAL 100 H 0.15 0.52 -0.22 -0.55 8.24 8.15 3cx5R1 VAL 100 HA 0.11 0.21 0.60 -0.75 4.13 4.30 3cx5R1 VAL 100 HB 0.13 0.02 0.06 -0.04 2.12 2.29 3cx5R1 VAL 100 HG13 0.11 -0.04 -0.20 -0.04 0.97 0.81 3cx5R1 VAL 100 HG23 0.08 0.02 -0.11 -0.04 0.95 0.91 3cx5R1 PRO 101 HA 0.03 -0.00 0.60 -0.51 4.44 4.56 3cx5R1 PRO 101 HB2 0.01 -0.08 0.22 -0.04 2.28 2.40 3cx5R1 PRO 101 HB3 0.07 0.06 0.12 -0.04 2.02 2.23 3cx5R1 PRO 101 HG2 0.04 0.04 0.08 -0.04 2.03 2.16 3cx5R1 PRO 101 HG3 0.05 0.08 0.08 -0.04 2.03 2.20 3cx5R1 PRO 101 HD2 0.08 0.14 0.17 -0.04 3.68 4.03 3cx5R1 PRO 101 HD3 0.08 0.23 0.17 -0.04 3.65 4.09 3cx5R1 TYR 102 H 0.21 0.52 -0.08 -0.55 8.29 8.40 3cx5R1 TYR 102 HA 0.07 0.11 0.32 -0.75 4.56 4.31 3cx5R1 TYR 102 HB2 0.06 0.03 0.07 -0.04 3.06 3.17 3cx5R1 TYR 102 HB3 0.05 0.06 0.06 -0.04 2.98 3.10 3cx5R1 TYR 102 HD2 0.02 0.11 -0.06 -0.04 7.15 7.18 3cx5R1 TYR 102 HE2 -0.03 -0.02 -0.08 -0.04 6.85 6.67 3cx5R1 LEU 103 H -0.71 -0.01 -0.21 -0.55 8.37 6.89 3cx5R1 LEU 103 HA 0.02 0.25 0.79 -0.75 4.35 4.66 3cx5R1 LEU 103 HB2 -0.84 0.04 -0.03 -0.04 1.64 0.77 3cx5R1 LEU 103 HB3 -0.47 -0.03 0.01 -0.04 1.64 1.11 3cx5R1 LEU 103 HG -0.18 -0.12 -0.08 -0.04 1.64 1.22 3cx5R1 LEU 103 HD13 -0.11 0.01 -0.12 -0.04 0.93 0.67 3cx5R1 LEU 103 HD23 -0.17 0.03 -0.05 -0.04 0.89 0.66 3cx5R1 LEU 104 H -0.18 0.07 -0.15 -0.55 8.37 7.56 3cx5R1 LEU 104 HA -0.27 -0.03 0.34 -0.75 4.35 3.64 3cx5R1 LEU 104 HB2 -0.08 -0.05 0.12 -0.04 1.64 1.59 3cx5R1 LEU 104 HB3 -0.05 0.24 0.13 -0.04 1.64 1.92 3cx5R1 LEU 104 HG -0.03 -0.00 -0.22 -0.04 1.64 1.35 3cx5R1 LEU 104 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 3cx5R1 LEU 104 HD23 0.04 0.02 -0.00 -0.04 0.89 0.91 3cx5R1 PRO 105 HA -0.10 0.02 0.44 -0.51 4.44 4.29 3cx5R1 PRO 105 HB2 -0.30 0.06 -0.03 -0.04 2.28 1.97 3cx5R1 PRO 105 HB3 -0.12 0.03 0.06 -0.04 2.02 1.95 3cx5R1 PRO 105 HG2 -0.24 0.08 -0.04 -0.04 2.03 1.78 3cx5R1 PRO 105 HG3 -0.09 0.08 -0.00 -0.04 2.03 1.98 3cx5R1 PRO 105 HD2 -0.02 0.03 -0.45 -0.04 3.68 3.20 3cx5R1 PRO 105 HD3 -0.04 0.16 0.06 -0.04 3.65 3.78 3cx5R1 TYR 106 H 0.01 0.34 -0.27 -0.55 8.29 7.81 3cx5R1 TYR 106 HA -0.04 0.07 0.49 -0.75 4.56 4.32 3cx5R1 TYR 106 HB2 -0.09 0.12 0.16 -0.04 3.06 3.21 3cx5R1 TYR 106 HB3 -0.05 -0.00 0.09 -0.04 2.98 2.98 3cx5R1 TYR 106 HD2 -0.03 -0.00 0.06 -0.04 7.15 7.14 3cx5R1 TYR 106 HE2 0.01 0.07 0.04 -0.04 6.85 6.94 3cx5R1 ILE 107 H -0.05 0.46 -0.09 -0.55 8.25 8.02 3cx5R1 ILE 107 HA -0.05 0.05 0.38 -0.75 4.18 3.81 3cx5R1 ILE 107 HB -0.31 0.10 0.14 -0.04 1.89 1.78 3cx5R1 ILE 107 HG12 -0.20 -0.02 -0.06 -0.04 1.49 1.18 3cx5R1 ILE 107 HG13 -0.18 0.19 -0.08 -0.04 1.21 1.10 3cx5R1 ILE 107 HG23 -0.29 -0.03 -0.13 -0.04 0.93 0.43 3cx5R1 ILE 107 HD13 -0.66 -0.02 -0.12 -0.04 0.88 0.04 3cx5R1 LEU 108 H -0.07 0.74 -0.01 -0.55 8.37 8.49 3cx5R1 LEU 108 HA 0.02 -0.09 0.39 -0.75 4.35 3.91 3cx5R1 LEU 108 HB2 -0.04 0.13 0.10 -0.04 1.64 1.79 3cx5R1 LEU 108 HB3 -0.00 -0.01 -0.01 -0.04 1.64 1.58 3cx5R1 LEU 108 HG -0.02 0.09 0.00 -0.04 1.64 1.68 3cx5R1 LEU 108 HD13 0.00 0.00 -0.08 -0.04 0.93 0.82 3cx5R1 LEU 108 HD23 0.08 -0.01 -0.17 -0.04 0.89 0.75 3cx5R1 GLU 109 H -0.04 0.48 -0.29 -0.55 8.60 8.20 3cx5R1 GLU 109 HA -0.02 0.02 0.45 -0.75 4.29 3.98 3cx5R1 GLU 109 HB2 -0.06 0.06 0.14 -0.04 2.09 2.18 3cx5R1 GLU 109 HB3 -0.03 0.14 0.19 -0.04 1.99 2.25 3cx5R1 GLU 109 HG2 -0.00 -0.01 -0.20 -0.04 2.34 2.09 3cx5R1 GLU 109 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.27 3cx5R1 ALA 110 H 0.01 0.53 -0.11 -0.55 8.40 8.27 3cx5R1 ALA 110 HA 0.01 0.04 0.45 -0.75 4.34 4.10 3cx5R1 ALA 110 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 3cx5R1 GLU 111 H 0.02 0.60 -0.12 -0.55 8.60 8.55 3cx5R1 GLU 111 HA 0.03 0.01 0.47 -0.75 4.29 4.04 3cx5R1 GLU 111 HB2 0.04 0.13 0.16 -0.04 2.09 2.38 3cx5R1 GLU 111 HB3 0.04 -0.07 0.02 -0.04 1.99 1.94 3cx5R1 GLU 111 HG2 0.07 -0.01 0.06 -0.04 2.34 2.41 3cx5R1 GLU 111 HG3 0.06 0.27 0.06 -0.04 2.34 2.68 3cx5R1 ALA 112 H 0.01 0.59 -0.11 -0.55 8.40 8.35 3cx5R1 ALA 112 HA 0.01 -0.01 0.48 -0.75 4.34 4.07 3cx5R1 ALA 112 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 3cx5R1 ALA 113 H 0.01 0.51 -0.18 -0.55 8.40 8.19 3cx5R1 ALA 113 HA 0.01 0.03 0.41 -0.75 4.34 4.03 3cx5R1 ALA 113 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 3cx5R1 ALA 114 H 0.01 0.51 -0.09 -0.55 8.40 8.28 3cx5R1 ALA 114 HA 0.01 0.04 0.47 -0.75 4.34 4.10 3cx5R1 ALA 114 HB3 0.01 0.01 0.12 -0.04 1.41 1.52 3cx5R1 LYS 115 H 0.01 0.60 -0.14 -0.55 8.42 8.34 3cx5R1 LYS 115 HA 0.01 0.00 0.43 -0.75 4.32 4.01 3cx5R1 LYS 115 HB2 0.01 -0.01 0.14 -0.04 1.87 1.98 3cx5R1 LYS 115 HB3 0.01 0.12 0.20 -0.04 1.79 2.07 3cx5R1 LYS 115 HG2 0.01 -0.04 0.00 -0.04 1.46 1.39 3cx5R1 LYS 115 HG3 0.01 0.01 -0.15 -0.04 1.46 1.29 3cx5R1 LYS 115 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 3cx5R1 LYS 115 HD3 0.01 -0.02 0.12 -0.04 1.68 1.75 3cx5R1 LYS 115 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 3cx5R1 LYS 115 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 3cx5R1 GLU 116 H 0.01 0.53 -0.14 -0.55 8.60 8.45 3cx5R1 GLU 116 HA 0.00 0.01 0.45 -0.75 4.29 3.99 3cx5R1 GLU 116 HB2 0.00 0.00 0.12 -0.04 2.09 2.18 3cx5R1 GLU 116 HB3 0.00 0.12 0.17 -0.04 1.99 2.24 3cx5R1 GLU 116 HG2 0.00 0.01 -0.24 -0.04 2.34 2.07 3cx5R1 GLU 116 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 3cx5R1 LYS 117 H 0.01 0.52 -0.15 -0.55 8.42 8.24 3cx5R1 LYS 117 HA 0.00 0.01 0.43 -0.75 4.32 4.01 3cx5R1 LYS 117 HB2 0.01 0.06 0.15 -0.04 1.87 2.04 3cx5R1 LYS 117 HB3 0.01 0.07 0.16 -0.04 1.79 1.99 3cx5R1 LYS 117 HG2 0.00 -0.01 -0.11 -0.04 1.46 1.30 3cx5R1 LYS 117 HG3 0.00 -0.02 0.05 -0.04 1.46 1.46 3cx5R1 LYS 117 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 3cx5R1 LYS 117 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 3cx5R1 LYS 117 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 3cx5R1 LYS 117 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 3cx5R1 ASP 118 H 0.01 0.54 -0.14 -0.55 8.40 8.25 3cx5R1 ASP 118 HA 0.00 0.01 0.38 -0.75 4.63 4.27 3cx5R1 ASP 118 HB2 0.01 -0.00 0.13 -0.04 2.71 2.80 3cx5R1 ASP 118 HB3 0.00 0.13 0.17 -0.04 2.70 2.97 3cx5R1 GLU 119 H 0.00 0.49 -0.15 -0.55 8.60 8.40 3cx5R1 GLU 119 HA 0.00 0.02 0.37 -0.75 4.29 3.93 3cx5R1 GLU 119 HB2 0.00 0.08 0.21 -0.04 2.09 2.34 3cx5R1 GLU 119 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 3cx5R1 GLU 119 HG2 0.00 -0.05 0.02 -0.04 2.34 2.28 3cx5R1 GLU 119 HG3 0.00 0.15 0.08 -0.04 2.34 2.53 3cx5R1 LEU 120 H 0.00 0.68 -0.05 -0.55 8.37 8.46 3cx5R1 LEU 120 HA 0.00 -0.02 0.39 -0.75 4.35 3.97 3cx5R1 LEU 120 HB2 0.00 0.09 0.16 -0.04 1.64 1.85 3cx5R1 LEU 120 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 3cx5R1 LEU 120 HG 0.00 0.10 0.09 -0.04 1.64 1.79 3cx5R1 LEU 120 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.83 3cx5R1 LEU 120 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 3cx5R1 ASP 121 H 0.00 0.53 -0.22 -0.55 8.40 8.17 3cx5R1 ASP 121 HA 0.00 -0.01 0.46 -0.75 4.63 4.33 3cx5R1 ASP 121 HB2 0.00 0.11 0.15 -0.04 2.71 2.93 3cx5R1 ASP 121 HB3 0.00 -0.08 0.05 -0.04 2.70 2.64 3cx5R1 ASN 122 H 0.00 0.36 -0.40 -0.55 8.53 7.94 3cx5R1 ASN 122 HA 0.00 0.17 0.91 -0.75 4.76 5.09 3cx5R1 ASN 122 HB2 0.00 0.07 0.09 -0.04 2.88 3.00 3cx5R1 ASN 122 HB3 0.00 -0.09 0.16 -0.04 2.79 2.82 3cx5R1 ASN 122 HD21 0.00 -0.11 -0.04 -0.04 7.03 6.85 3cx5R1 ASN 122 HD22 0.00 0.27 0.02 -0.04 7.74 7.99 3cx5R1 ILE 123 H 0.00 0.24 -0.20 -0.55 8.25 7.75 3cx5R1 ILE 123 HA 0.00 -0.02 0.38 -0.75 4.18 3.79 3cx5R1 ILE 123 HB 0.00 -0.02 -0.00 -0.04 1.89 1.83 3cx5R1 ILE 123 HG12 0.00 0.27 0.10 -0.04 1.49 1.82 3cx5R1 ILE 123 HG13 0.00 -0.08 -0.12 -0.04 1.21 0.97 3cx5R1 ILE 123 HG23 0.00 0.01 0.04 -0.04 0.93 0.93 3cx5R1 ILE 123 HD13 0.00 -0.04 0.01 -0.04 0.88 0.81 3cx5R1 GLU 124 H -0.00 0.10 0.21 -0.55 8.60 8.36 3cx5R1 GLU 124 HA -0.00 0.17 0.86 -0.75 4.29 4.57 3cx5R1 GLU 124 HB2 -0.00 -0.06 0.09 -0.04 2.09 2.08 3cx5R1 GLU 124 HB3 -0.00 -0.00 0.01 -0.04 1.99 1.96 3cx5R1 GLU 124 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.33 3cx5R1 GLU 124 HG3 -0.00 0.11 -0.01 -0.04 2.34 2.39 3cx5R1 VAL 125 H -0.00 0.19 0.12 -0.55 8.24 8.00 3cx5R1 VAL 125 HA -0.00 0.17 0.91 -0.75 4.13 4.46 3cx5R1 VAL 125 HB 0.00 -0.01 -0.07 -0.04 2.12 1.99 3cx5R1 VAL 125 HG13 0.00 0.02 -0.11 -0.04 0.97 0.84 3cx5R1 VAL 125 HG23 -0.00 0.00 0.09 -0.04 0.95 1.00 3cx5R1 SER 126 H -0.00 0.22 0.05 -0.55 8.46 8.18 3cx5R1 SER 126 HA -0.00 0.16 0.84 -0.75 4.49 4.73 3cx5R1 SER 126 HB2 -0.00 0.02 0.01 -0.04 3.95 3.94 3cx5R1 SER 126 HB3 -0.00 -0.01 0.19 -0.04 3.93 4.07 3cx5R1 LYS 127 H -0.00 0.24 -0.06 -0.55 8.42 8.04 3cx5R1 LYS 127 HA -0.00 0.12 0.26 -0.75 4.32 3.95 3cx5R1 LYS 127 HB2 -0.00 0.01 0.07 -0.04 1.87 1.91 3cx5R1 LYS 127 HB3 -0.00 0.02 0.05 -0.04 1.79 1.82 3cx5R1 LYS 127 HG2 -0.00 0.01 -0.06 -0.04 1.46 1.37 3cx5R1 LYS 127 HG3 -0.00 0.04 -0.06 -0.04 1.46 1.40 3cx5R1 LYS 127 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.66 3cx5R1 LYS 127 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 3cx5R1 LYS 127 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 3cx5R1 LYS 127 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95