============================================================================= 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 11 0.900 -4.568 20.975 -18.954 -99.200 -91.000 HIS 21 0.900 16.533 18.755 4.537 -99.200 -91.000 TYR 22 0.840 16.469 27.708 1.271 -99.200 -91.000 TYR 58 0.840 5.134 29.199 0.225 -99.200 -91.000 HIS 77 0.900 8.557 13.295 1.889 -99.200 -91.000 HIS 80 0.900 7.935 11.914 -5.939 -99.200 -91.000 TYR 90 0.840 -10.046 26.015 -6.596 -99.200 -91.000 TYR 101 0.840 -12.470 35.943 -12.959 -99.200 -91.000 PHE 107 1.000 -5.399 25.588 -23.134 -99.200 -91.000 TYR 111 0.840 11.473 20.995 -24.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c45A1 MET 1 HA 0.00 -0.02 0.17 -0.75 4.52 3.92 2c45A1 MET 1 HB2 0.00 -0.03 0.08 -0.04 2.15 2.17 2c45A1 MET 1 HB3 0.00 0.01 0.05 -0.04 2.03 2.05 2c45A1 MET 1 HG2 0.01 -0.07 -0.11 -0.04 2.63 2.41 2c45A1 MET 1 HG3 0.01 0.04 -0.38 -0.04 2.56 2.18 2c45A1 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 2c45A1 LEU 2 H 0.00 0.15 0.09 -0.55 8.37 8.06 2c45A1 LEU 2 HA 0.01 0.35 1.07 -0.75 4.35 5.02 2c45A1 LEU 2 HB2 0.00 -0.04 0.11 -0.04 1.64 1.68 2c45A1 LEU 2 HB3 0.01 -0.00 -0.09 -0.04 1.64 1.52 2c45A1 LEU 2 HG -0.00 -0.04 -0.16 -0.04 1.64 1.40 2c45A1 LEU 2 HD13 0.00 -0.00 -0.09 -0.04 0.93 0.80 2c45A1 LEU 2 HD23 -0.00 0.02 -0.30 -0.04 0.89 0.56 2c45A1 ARG 3 H 0.02 0.54 0.24 -0.55 8.46 8.71 2c45A1 ARG 3 HA 0.02 0.14 0.85 -0.75 4.34 4.59 2c45A1 ARG 3 HB2 0.03 0.02 -0.05 -0.04 1.90 1.87 2c45A1 ARG 3 HB3 0.03 0.05 0.00 -0.04 1.80 1.84 2c45A1 ARG 3 HG2 0.02 0.00 -0.15 -0.04 1.67 1.50 2c45A1 ARG 3 HG3 0.02 -0.00 -0.15 -0.04 1.67 1.49 2c45A1 ARG 3 HD2 0.03 0.03 -0.08 -0.04 3.22 3.15 2c45A1 ARG 3 HD3 0.02 0.01 -0.05 -0.04 3.22 3.17 2c45A1 THR 4 H 0.03 0.17 0.14 -0.55 8.28 8.07 2c45A1 THR 4 HA 0.07 0.13 0.70 -0.75 4.39 4.53 2c45A1 THR 4 HB 0.02 -0.02 -0.04 -0.04 4.32 4.24 2c45A1 THR 4 HG23 -0.01 0.01 0.08 -0.04 1.22 1.26 2c45A1 MET 5 H 0.14 0.76 0.22 -0.55 8.47 9.04 2c45A1 MET 5 HA 0.21 0.11 0.89 -0.75 4.52 4.98 2c45A1 MET 5 HB2 0.13 0.08 -0.17 -0.04 2.15 2.16 2c45A1 MET 5 HB3 0.09 0.06 -0.07 -0.04 2.03 2.07 2c45A1 MET 5 HG2 0.09 0.12 -0.33 -0.04 2.63 2.47 2c45A1 MET 5 HG3 0.08 -0.13 -0.81 -0.04 2.56 1.66 2c45A1 MET 5 HE3 0.04 -0.03 -0.15 -0.04 2.10 1.92 2c45A1 LEU 6 H 0.02 0.14 0.09 -0.55 8.37 8.08 2c45A1 LEU 6 HA -0.39 -0.02 0.37 -0.75 4.35 3.55 2c45A1 LEU 6 HB2 -0.23 -0.05 0.06 -0.04 1.64 1.39 2c45A1 LEU 6 HB3 -0.11 0.03 0.13 -0.04 1.64 1.65 2c45A1 LEU 6 HG -0.18 0.05 -0.38 -0.04 1.64 1.09 2c45A1 LEU 6 HD13 -0.31 -0.00 -0.14 -0.04 0.93 0.43 2c45A1 LEU 6 HD23 -0.13 -0.01 -0.10 -0.04 0.89 0.61 2c45A1 LYS 7 H -0.12 0.40 0.55 -0.55 8.42 8.69 2c45A1 LYS 7 HA -0.14 0.08 0.70 -0.75 4.32 4.20 2c45A1 LYS 7 HB2 0.14 -0.06 -0.04 -0.04 1.87 1.87 2c45A1 LYS 7 HB3 0.02 0.22 0.14 -0.04 1.79 2.13 2c45A1 LYS 7 HG2 0.00 0.01 -0.23 -0.04 1.46 1.21 2c45A1 LYS 7 HG3 0.14 -0.10 0.01 -0.04 1.46 1.48 2c45A1 LYS 7 HD2 0.06 -0.08 0.04 -0.04 1.69 1.67 2c45A1 LYS 7 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 2c45A1 LYS 7 HE2 0.01 0.20 0.08 -0.04 2.99 3.24 2c45A1 LYS 7 HE3 0.05 -0.15 0.02 -0.04 2.99 2.86 2c45A1 SER 8 H -0.13 0.44 0.39 -0.55 8.46 8.61 2c45A1 SER 8 HA -0.13 0.17 0.69 -0.75 4.49 4.48 2c45A1 SER 8 HB2 -0.06 0.02 0.17 -0.04 3.95 4.04 2c45A1 SER 8 HB3 -0.06 0.13 0.03 -0.04 3.93 3.99 2c45A1 LYS 9 H -0.09 0.58 0.23 -0.55 8.42 8.58 2c45A1 LYS 9 HA -0.05 0.24 0.79 -0.75 4.32 4.54 2c45A1 LYS 9 HB2 -0.10 0.03 -0.04 -0.04 1.87 1.72 2c45A1 LYS 9 HB3 -0.10 -0.03 -0.12 -0.04 1.79 1.51 2c45A1 LYS 9 HG2 0.01 -0.12 -0.45 -0.04 1.46 0.87 2c45A1 LYS 9 HG3 0.01 0.07 -0.16 -0.04 1.46 1.34 2c45A1 LYS 9 HD2 -0.05 0.00 -0.11 -0.04 1.69 1.49 2c45A1 LYS 9 HD3 -0.08 0.01 -0.11 -0.04 1.68 1.47 2c45A1 LYS 9 HE2 -0.01 -0.06 -0.12 -0.04 2.99 2.76 2c45A1 LYS 9 HE3 0.10 -0.02 -0.11 -0.04 2.99 2.92 2c45A1 ILE 10 H -0.01 0.34 0.21 -0.55 8.25 8.24 2c45A1 ILE 10 HA 0.00 0.21 0.88 -0.75 4.18 4.52 2c45A1 ILE 10 HB 0.01 -0.10 0.20 -0.04 1.89 1.96 2c45A1 ILE 10 HG12 -0.01 0.08 -0.06 -0.04 1.49 1.46 2c45A1 ILE 10 HG13 -0.02 0.00 -0.15 -0.04 1.21 1.00 2c45A1 ILE 10 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.76 2c45A1 ILE 10 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.65 2c45A1 HIS 11 H 0.14 0.53 0.17 -0.55 8.41 8.71 2c45A1 HIS 11 HA 0.03 -0.02 0.65 -0.75 4.63 4.53 2c45A1 HIS 11 HB2 0.10 0.01 -0.02 -0.04 3.26 3.32 2c45A1 HIS 11 HB3 0.23 0.00 0.12 -0.04 3.20 3.51 2c45A1 HIS 11 HD2 0.14 -0.04 -0.03 -0.04 6.97 7.00 2c45A1 HIS 11 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.68 2c45A1 ARG 12 H -0.09 0.17 0.33 -0.55 8.46 8.31 2c45A1 ARG 12 HA -0.14 0.12 0.38 -0.75 4.34 3.95 2c45A1 ARG 12 HB2 -0.22 0.19 0.23 -0.04 1.90 2.05 2c45A1 ARG 12 HB3 -0.18 -0.03 0.19 -0.04 1.80 1.74 2c45A1 ARG 12 HG2 -0.91 -0.05 -0.11 -0.04 1.67 0.57 2c45A1 ARG 12 HG3 -1.23 0.01 -0.23 -0.04 1.67 0.17 2c45A1 ARG 12 HD2 -0.21 -0.01 -0.02 -0.04 3.22 2.94 2c45A1 ARG 12 HD3 -0.18 0.01 0.01 -0.04 3.22 3.02 2c45A1 ALA 13 H -0.02 0.16 0.01 -0.55 8.40 8.01 2c45A1 ALA 13 HA 0.00 0.08 0.40 -0.75 4.34 4.07 2c45A1 ALA 13 HB3 0.01 -0.00 -0.06 -0.04 1.41 1.32 2c45A1 THR 14 H 0.02 0.16 0.11 -0.55 8.28 8.01 2c45A1 THR 14 HA 0.01 0.23 0.78 -0.75 4.39 4.65 2c45A1 THR 14 HB 0.04 0.02 0.00 -0.04 4.32 4.34 2c45A1 THR 14 HG23 0.03 0.00 -0.21 -0.04 1.22 1.00 2c45A1 VAL 15 H 0.01 0.54 0.18 -0.55 8.24 8.42 2c45A1 VAL 15 HA 0.01 0.09 0.49 -0.75 4.13 3.97 2c45A1 VAL 15 HB 0.02 -0.18 0.28 -0.04 2.12 2.20 2c45A1 VAL 15 HG13 0.02 0.00 -0.25 -0.04 0.97 0.69 2c45A1 VAL 15 HG23 0.00 0.07 -0.03 -0.04 0.95 0.95 2c45A1 THR 16 H 0.01 0.22 0.36 -0.55 8.28 8.32 2c45A1 THR 16 HA 0.01 0.07 0.43 -0.75 4.39 4.15 2c45A1 THR 16 HB 0.01 -0.33 0.09 -0.04 4.32 4.05 2c45A1 THR 16 HG23 -0.00 -0.00 -0.16 -0.04 1.22 1.01 2c45A1 CYS 17 H 0.01 0.09 -0.02 -0.55 8.50 8.03 2c45A1 CYS 17 HA 0.01 0.25 0.81 -0.75 4.58 4.90 2c45A1 CYS 17 HB2 0.01 0.02 0.11 -0.04 2.97 3.07 2c45A1 CYS 17 HB3 0.01 0.01 -0.11 -0.04 2.97 2.83 2c45A1 ALA 18 H 0.02 0.24 0.09 -0.55 8.40 8.21 2c45A1 ALA 18 HA 0.03 -0.03 0.45 -0.75 4.34 4.04 2c45A1 ALA 18 HB3 0.05 0.08 0.03 -0.04 1.41 1.53 2c45A1 ASP 19 H 0.05 0.49 0.15 -0.55 8.40 8.55 2c45A1 ASP 19 HA 0.06 0.10 0.91 -0.75 4.63 4.94 2c45A1 ASP 19 HB2 0.05 0.02 -0.12 -0.04 2.71 2.62 2c45A1 ASP 19 HB3 0.07 -0.00 0.04 -0.04 2.70 2.76 2c45A1 LEU 20 H 0.09 0.19 0.16 -0.55 8.37 8.25 2c45A1 LEU 20 HA 0.12 -0.09 0.49 -0.75 4.35 4.12 2c45A1 LEU 20 HB2 0.08 0.08 0.13 -0.04 1.64 1.88 2c45A1 LEU 20 HB3 0.20 0.01 0.12 -0.04 1.64 1.93 2c45A1 LEU 20 HG 0.25 0.01 -0.04 -0.04 1.64 1.82 2c45A1 LEU 20 HD13 0.31 -0.03 0.09 -0.04 0.93 1.26 2c45A1 LEU 20 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 2c45A1 HIS 21 H 0.24 0.03 -0.04 -0.55 8.41 8.10 2c45A1 HIS 21 HA 0.07 0.13 0.79 -0.75 4.63 4.86 2c45A1 HIS 21 HB2 0.06 -0.02 0.09 -0.04 3.26 3.35 2c45A1 HIS 21 HB3 0.10 0.02 0.01 -0.04 3.20 3.28 2c45A1 HIS 21 HD2 0.05 0.01 0.02 -0.04 6.97 7.00 2c45A1 HIS 21 HE1 0.04 0.02 -0.03 -0.04 7.75 7.73 2c45A1 TYR 22 H 0.05 0.05 0.08 -0.55 8.29 7.91 2c45A1 TYR 22 HA 0.02 -0.03 0.38 -0.75 4.56 4.17 2c45A1 TYR 22 HB2 0.06 -0.08 -0.22 -0.04 3.06 2.78 2c45A1 TYR 22 HB3 0.05 0.15 0.17 -0.04 2.98 3.30 2c45A1 TYR 22 HD2 0.04 -0.01 -0.13 -0.04 7.15 7.00 2c45A1 TYR 22 HE2 0.03 0.01 -0.02 -0.04 6.85 6.82 2c45A1 VAL 23 H -0.44 0.09 0.08 -0.55 8.24 7.42 2c45A1 VAL 23 HA 0.01 0.31 0.89 -0.75 4.13 4.58 2c45A1 VAL 23 HB -0.07 -0.01 0.03 -0.04 2.12 2.02 2c45A1 VAL 23 HG13 0.09 0.04 -0.01 -0.04 0.97 1.05 2c45A1 VAL 23 HG23 -0.05 0.00 -0.17 -0.04 0.95 0.68 2c45A1 GLY 24 H -0.00 0.11 0.17 -0.55 8.43 8.16 2c45A1 GLY 24 HA2 0.13 0.06 0.28 -0.51 4.01 3.97 2c45A1 GLY 24 HA3 0.06 0.06 0.22 -0.51 4.01 3.84 2c45A1 SER 25 H -0.12 0.04 0.21 -0.55 8.46 8.04 2c45A1 SER 25 HA -0.20 0.13 0.46 -0.75 4.49 4.13 2c45A1 SER 25 HB2 -0.47 0.08 0.20 -0.04 3.95 3.72 2c45A1 SER 25 HB3 -1.31 -0.12 0.04 -0.04 3.93 2.49 2c45A1 VAL 26 H -0.31 0.31 0.31 -0.55 8.24 8.01 2c45A1 VAL 26 HA -0.07 0.46 1.13 -0.75 4.13 4.90 2c45A1 VAL 26 HB -0.08 -0.04 0.11 -0.04 2.12 2.07 2c45A1 VAL 26 HG13 -0.03 -0.01 -0.28 -0.04 0.97 0.61 2c45A1 VAL 26 HG23 -0.08 -0.01 -0.17 -0.04 0.95 0.65 2c45A1 THR 27 H -0.03 0.47 0.20 -0.55 8.28 8.37 2c45A1 THR 27 HA -0.01 0.29 0.93 -0.75 4.39 4.85 2c45A1 THR 27 HB 0.01 -0.01 -0.15 -0.04 4.32 4.13 2c45A1 THR 27 HG23 0.02 0.01 -0.19 -0.04 1.22 1.02 2c45A1 ILE 28 H 0.00 0.60 0.23 -0.55 8.25 8.53 2c45A1 ILE 28 HA 0.00 0.31 0.90 -0.75 4.18 4.64 2c45A1 ILE 28 HB 0.00 -0.03 -0.15 -0.04 1.89 1.67 2c45A1 ILE 28 HG12 -0.01 0.03 -0.33 -0.04 1.49 1.15 2c45A1 ILE 28 HG13 -0.01 0.01 -0.32 -0.04 1.21 0.84 2c45A1 ILE 28 HG23 0.00 0.04 -0.09 -0.04 0.93 0.84 2c45A1 ILE 28 HD13 -0.00 0.01 -0.19 -0.04 0.88 0.66 2c45A1 ASP 29 H 0.01 0.45 0.13 -0.55 8.40 8.43 2c45A1 ASP 29 HA 0.01 0.14 0.27 -0.75 4.63 4.30 2c45A1 ASP 29 HB2 0.01 0.10 0.11 -0.04 2.71 2.88 2c45A1 ASP 29 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 2c45A1 ALA 30 H 0.01 0.35 -0.16 -0.55 8.40 8.05 2c45A1 ALA 30 HA 0.01 0.08 0.33 -0.75 4.34 4.01 2c45A1 ALA 30 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2c45A1 ASP 31 H 0.01 -0.01 -0.14 -0.55 8.40 7.71 2c45A1 ASP 31 HA 0.00 0.07 0.35 -0.75 4.63 4.30 2c45A1 ASP 31 HB2 0.01 -0.04 0.07 -0.04 2.71 2.70 2c45A1 ASP 31 HB3 0.01 0.15 0.03 -0.04 2.70 2.85 2c45A1 LEU 32 H 0.01 0.17 -0.38 -0.55 8.37 7.63 2c45A1 LEU 32 HA -0.00 0.11 0.41 -0.75 4.35 4.11 2c45A1 LEU 32 HB2 0.00 0.13 0.04 -0.04 1.64 1.78 2c45A1 LEU 32 HB3 0.00 -0.00 -0.09 -0.04 1.64 1.51 2c45A1 LEU 32 HG 0.01 -0.09 -0.04 -0.04 1.64 1.48 2c45A1 LEU 32 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 2c45A1 LEU 32 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 2c45A1 MET 33 H 0.00 0.44 -0.18 -0.55 8.47 8.19 2c45A1 MET 33 HA -0.00 0.04 0.21 -0.75 4.52 4.02 2c45A1 MET 33 HB2 0.01 0.08 0.05 -0.04 2.15 2.24 2c45A1 MET 33 HB3 0.01 0.15 -0.09 -0.04 2.03 2.06 2c45A1 MET 33 HG2 0.01 -0.00 -0.23 -0.04 2.63 2.36 2c45A1 MET 33 HG3 0.01 0.01 -0.30 -0.04 2.56 2.24 2c45A1 MET 33 HE3 0.03 0.01 -0.59 -0.04 2.10 1.51 2c45A1 ASP 34 H 0.00 0.38 -0.24 -0.55 8.40 7.99 2c45A1 ASP 34 HA 0.00 0.08 0.53 -0.75 4.63 4.49 2c45A1 ASP 34 HB2 -0.00 0.05 0.08 -0.04 2.71 2.80 2c45A1 ASP 34 HB3 0.00 -0.01 0.02 -0.04 2.70 2.68 2c45A1 ALA 35 H -0.01 0.57 -0.03 -0.55 8.40 8.39 2c45A1 ALA 35 HA -0.02 -0.00 0.39 -0.75 4.34 3.95 2c45A1 ALA 35 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.45 2c45A1 ALA 36 H -0.02 0.69 -0.21 -0.55 8.40 8.32 2c45A1 ALA 36 HA -0.06 0.15 0.50 -0.75 4.34 4.19 2c45A1 ALA 36 HB3 -0.03 -0.05 -0.09 -0.04 1.41 1.20 2c45A1 ASP 37 H -0.01 0.13 -1.01 -0.55 8.40 6.96 2c45A1 ASP 37 HA 0.00 -0.04 0.41 -0.75 4.63 4.25 2c45A1 ASP 37 HB2 -0.00 0.02 -0.03 -0.04 2.71 2.65 2c45A1 ASP 37 HB3 -0.01 0.11 -0.15 -0.04 2.70 2.60 2c45A1 LEU 38 H 0.01 0.68 0.19 -0.55 8.37 8.70 2c45A1 LEU 38 HA 0.02 0.13 0.68 -0.75 4.35 4.42 2c45A1 LEU 38 HB2 0.01 -0.13 -0.09 -0.04 1.64 1.38 2c45A1 LEU 38 HB3 0.02 -0.04 -0.15 -0.04 1.64 1.42 2c45A1 LEU 38 HG -0.01 0.21 -0.73 -0.04 1.64 1.07 2c45A1 LEU 38 HD13 -0.00 -0.05 -0.25 -0.04 0.93 0.58 2c45A1 LEU 38 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 2c45A1 LEU 39 H 0.03 0.19 0.02 -0.55 8.37 8.07 2c45A1 LEU 39 HA 0.02 0.12 0.82 -0.75 4.35 4.55 2c45A1 LEU 39 HB2 0.03 0.11 -0.04 -0.04 1.64 1.69 2c45A1 LEU 39 HB3 0.02 0.01 0.00 -0.04 1.64 1.64 2c45A1 LEU 39 HG 0.02 -0.01 -0.12 -0.04 1.64 1.49 2c45A1 LEU 39 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 2c45A1 LEU 39 HD23 0.02 0.02 -0.18 -0.04 0.89 0.71 2c45A1 GLU 40 H 0.03 0.10 0.09 -0.55 8.60 8.27 2c45A1 GLU 40 HA 0.06 0.05 0.40 -0.75 4.29 4.04 2c45A1 GLU 40 HB2 0.04 -0.05 0.18 -0.04 2.09 2.22 2c45A1 GLU 40 HB3 0.03 0.02 0.21 -0.04 1.99 2.21 2c45A1 GLU 40 HG2 0.06 0.04 -0.11 -0.04 2.34 2.29 2c45A1 GLU 40 HG3 0.08 -0.01 0.18 -0.04 2.34 2.54 2c45A1 GLY 41 H 0.12 0.57 0.41 -0.55 8.43 8.98 2c45A1 GLY 41 HA2 0.15 -0.15 0.44 -0.51 4.01 3.94 2c45A1 GLY 41 HA3 0.05 0.11 0.76 -0.51 4.01 4.42 2c45A1 GLU 42 H 0.15 -0.10 0.25 -0.55 8.60 8.35 2c45A1 GLU 42 HA 0.06 0.03 0.51 -0.75 4.29 4.13 2c45A1 GLU 42 HB2 0.05 0.28 -0.30 -0.04 2.09 2.07 2c45A1 GLU 42 HB3 0.05 -0.05 -0.01 -0.04 1.99 1.94 2c45A1 GLU 42 HG2 0.05 0.01 0.06 -0.04 2.34 2.42 2c45A1 GLU 42 HG3 0.04 0.02 0.12 -0.04 2.34 2.48 2c45A1 GLN 43 H 0.06 0.11 0.12 -0.55 8.47 8.22 2c45A1 GLN 43 HA 0.09 0.10 0.36 -0.75 4.36 4.15 2c45A1 GLN 43 HB2 0.05 -0.04 0.14 -0.04 2.15 2.26 2c45A1 GLN 43 HB3 0.07 -0.01 0.08 -0.04 2.02 2.12 2c45A1 GLN 43 HG2 0.06 0.05 -0.08 -0.04 2.40 2.38 2c45A1 GLN 43 HG3 0.06 -0.04 -0.06 -0.04 2.39 2.30 2c45A1 GLN 43 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 2c45A1 GLN 43 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 2c45A1 VAL 44 H 0.06 1.19 0.63 -0.55 8.24 9.57 2c45A1 VAL 44 HA 0.06 0.26 1.03 -0.75 4.13 4.73 2c45A1 VAL 44 HB 0.01 -0.02 -0.07 -0.04 2.12 1.99 2c45A1 VAL 44 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 2c45A1 VAL 44 HG23 0.03 0.08 -0.23 -0.04 0.95 0.78 2c45A1 THR 45 H 0.07 0.74 0.47 -0.55 8.28 9.01 2c45A1 THR 45 HA 0.05 0.31 1.19 -0.75 4.39 5.18 2c45A1 THR 45 HB 0.15 -0.04 0.17 -0.04 4.32 4.56 2c45A1 THR 45 HG23 0.08 0.02 -0.10 -0.04 1.22 1.17 2c45A1 ILE 46 H 0.02 0.45 0.34 -0.55 8.25 8.52 2c45A1 ILE 46 HA 0.01 0.45 1.13 -0.75 4.18 5.02 2c45A1 ILE 46 HB -0.01 -0.11 0.02 -0.04 1.89 1.75 2c45A1 ILE 46 HG12 -0.00 0.08 -0.25 -0.04 1.49 1.27 2c45A1 ILE 46 HG13 -0.01 -0.01 -0.37 -0.04 1.21 0.78 2c45A1 ILE 46 HG23 -0.01 -0.01 -0.26 -0.04 0.93 0.61 2c45A1 ILE 46 HD13 -0.03 -0.00 -0.20 -0.04 0.88 0.61 2c45A1 VAL 47 H 0.02 0.34 0.30 -0.55 8.24 8.35 2c45A1 VAL 47 HA 0.01 0.45 0.90 -0.75 4.13 4.75 2c45A1 VAL 47 HB 0.03 0.05 0.01 -0.04 2.12 2.16 2c45A1 VAL 47 HG13 0.04 0.00 -0.23 -0.04 0.97 0.74 2c45A1 VAL 47 HG23 0.04 0.01 0.04 -0.04 0.95 1.00 2c45A1 ASP 48 H 0.00 0.45 0.05 -0.55 8.40 8.35 2c45A1 ASP 48 HA -0.00 0.17 0.81 -0.75 4.63 4.85 2c45A1 ASP 48 HB2 -0.02 0.07 -0.05 -0.04 2.71 2.67 2c45A1 ASP 48 HB3 -0.01 -0.26 0.11 -0.04 2.70 2.50 2c45A1 ILE 49 H 0.00 0.65 0.42 -0.55 8.25 8.77 2c45A1 ILE 49 HA 0.01 0.04 0.35 -0.75 4.18 3.82 2c45A1 ILE 49 HB -0.01 0.13 0.23 -0.04 1.89 2.20 2c45A1 ILE 49 HG12 -0.01 -0.01 -0.02 -0.04 1.49 1.40 2c45A1 ILE 49 HG13 0.01 -0.03 -0.00 -0.04 1.21 1.15 2c45A1 ILE 49 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.79 2c45A1 ILE 49 HD13 -0.00 -0.02 -0.20 -0.04 0.88 0.62 2c45A1 ASP 50 H 0.01 0.09 -0.09 -0.55 8.40 7.87 2c45A1 ASP 50 HA 0.01 0.12 0.51 -0.75 4.63 4.51 2c45A1 ASP 50 HB2 0.03 -0.02 0.03 -0.04 2.71 2.71 2c45A1 ASP 50 HB3 0.03 0.05 0.07 -0.04 2.70 2.81 2c45A1 ASN 51 H 0.02 0.05 -0.25 -0.55 8.53 7.80 2c45A1 ASN 51 HA 0.02 0.27 0.85 -0.75 4.76 5.15 2c45A1 ASN 51 HB2 0.04 0.00 0.18 -0.04 2.88 3.06 2c45A1 ASN 51 HB3 0.05 0.02 -0.16 -0.04 2.79 2.66 2c45A1 ASN 51 HD21 -0.02 0.19 0.11 -0.04 7.03 7.27 2c45A1 ASN 51 HD22 0.12 -0.03 -0.06 -0.04 7.74 7.72 2c45A1 GLY 52 H 0.01 0.38 0.04 -0.55 8.43 8.31 2c45A1 GLY 52 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 2c45A1 GLY 52 HA3 0.01 -0.01 0.31 -0.51 4.01 3.82 2c45A1 ALA 53 H -0.00 -0.06 -0.36 -0.55 8.40 7.44 2c45A1 ALA 53 HA -0.00 0.14 0.55 -0.75 4.34 4.28 2c45A1 ALA 53 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.28 2c45A1 ARG 54 H -0.00 0.17 0.11 -0.55 8.46 8.18 2c45A1 ARG 54 HA 0.01 0.38 0.86 -0.75 4.34 4.84 2c45A1 ARG 54 HB2 0.00 -0.05 0.10 -0.04 1.90 1.91 2c45A1 ARG 54 HB3 0.01 -0.01 0.04 -0.04 1.80 1.81 2c45A1 ARG 54 HG2 0.02 0.13 -0.02 -0.04 1.67 1.76 2c45A1 ARG 54 HG3 0.01 0.10 -0.59 -0.04 1.67 1.15 2c45A1 ARG 54 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 2c45A1 ARG 54 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.11 2c45A1 LEU 55 H 0.00 0.40 0.30 -0.55 8.37 8.53 2c45A1 LEU 55 HA -0.00 0.22 1.02 -0.75 4.35 4.83 2c45A1 LEU 55 HB2 -0.01 -0.03 -0.05 -0.04 1.64 1.51 2c45A1 LEU 55 HB3 -0.01 -0.00 0.04 -0.04 1.64 1.63 2c45A1 LEU 55 HG -0.02 -0.08 -0.27 -0.04 1.64 1.22 2c45A1 LEU 55 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.82 2c45A1 LEU 55 HD23 -0.02 0.07 -0.14 -0.04 0.89 0.76 2c45A1 VAL 56 H 0.00 0.26 0.19 -0.55 8.24 8.14 2c45A1 VAL 56 HA 0.03 0.29 1.03 -0.75 4.13 4.73 2c45A1 VAL 56 HB 0.01 -0.03 0.15 -0.04 2.12 2.21 2c45A1 VAL 56 HG13 0.03 -0.00 -0.09 -0.04 0.97 0.86 2c45A1 VAL 56 HG23 0.01 0.00 -0.20 -0.04 0.95 0.72 2c45A1 THR 57 H 0.03 0.81 0.41 -0.55 8.28 8.98 2c45A1 THR 57 HA 0.09 0.08 0.61 -0.75 4.39 4.42 2c45A1 THR 57 HB -0.01 0.07 -0.09 -0.04 4.32 4.25 2c45A1 THR 57 HG23 -0.07 0.03 -0.15 -0.04 1.22 0.99 2c45A1 TYR 58 H 0.26 0.07 0.16 -0.55 8.29 8.23 2c45A1 TYR 58 HA 0.01 0.32 0.54 -0.75 4.56 4.69 2c45A1 TYR 58 HB2 0.01 -0.12 0.17 -0.04 3.06 3.07 2c45A1 TYR 58 HB3 0.00 0.02 0.02 -0.04 2.98 2.98 2c45A1 TYR 58 HD2 0.00 0.02 -0.06 -0.04 7.15 7.07 2c45A1 TYR 58 HE2 -0.01 0.04 -0.09 -0.04 6.85 6.75 2c45A1 ALA 59 H 0.14 -0.05 0.32 -0.55 8.40 8.27 2c45A1 ALA 59 HA -0.08 0.32 1.12 -0.75 4.34 4.95 2c45A1 ALA 59 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 2c45A1 ILE 60 H -0.04 1.02 0.46 -0.55 8.25 9.14 2c45A1 ILE 60 HA 0.07 0.08 1.01 -0.75 4.18 4.59 2c45A1 ILE 60 HB -0.01 0.09 -0.06 -0.04 1.89 1.87 2c45A1 ILE 60 HG12 0.19 -0.00 -0.14 -0.04 1.49 1.50 2c45A1 ILE 60 HG13 -0.02 -0.00 -0.37 -0.04 1.21 0.78 2c45A1 ILE 60 HG23 0.06 -0.02 -0.26 -0.04 0.93 0.67 2c45A1 ILE 60 HD13 0.17 -0.01 -0.02 -0.04 0.88 0.97 2c45A1 THR 61 H 0.04 0.12 0.13 -0.55 8.28 8.03 2c45A1 THR 61 HA 0.02 0.09 0.45 -0.75 4.39 4.20 2c45A1 THR 61 HB 0.03 -0.02 0.18 -0.04 4.32 4.47 2c45A1 THR 61 HG23 0.02 0.04 -0.03 -0.04 1.22 1.20 2c45A1 GLY 62 H 0.01 1.01 0.31 -0.55 8.43 9.21 2c45A1 GLY 62 HA2 0.02 0.13 0.59 -0.51 4.01 4.24 2c45A1 GLY 62 HA3 0.01 -0.02 0.07 -0.51 4.01 3.56 2c45A1 GLU 63 H 0.01 0.12 0.09 -0.55 8.60 8.27 2c45A1 GLU 63 HA 0.01 0.13 0.53 -0.75 4.29 4.20 2c45A1 GLU 63 HB2 0.00 0.03 0.14 -0.04 2.09 2.22 2c45A1 GLU 63 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 2c45A1 GLU 63 HG2 0.00 0.05 0.10 -0.04 2.34 2.45 2c45A1 GLU 63 HG3 0.00 0.01 0.11 -0.04 2.34 2.42 2c45A1 ARG 64 H 0.01 0.20 0.23 -0.55 8.46 8.34 2c45A1 ARG 64 HA 0.01 -0.10 0.61 -0.75 4.34 4.11 2c45A1 ARG 64 HB2 0.01 0.07 0.17 -0.04 1.90 2.11 2c45A1 ARG 64 HB3 0.01 0.09 0.05 -0.04 1.80 1.90 2c45A1 ARG 64 HG2 0.01 -0.19 0.11 -0.04 1.67 1.55 2c45A1 ARG 64 HG3 0.01 0.04 0.13 -0.04 1.67 1.80 2c45A1 ARG 64 HD2 0.01 0.04 0.05 -0.04 3.22 3.27 2c45A1 ARG 64 HD3 0.01 0.04 0.03 -0.04 3.22 3.26 2c45A1 GLY 65 H 0.01 0.10 0.21 -0.55 8.43 8.20 2c45A1 GLY 65 HA2 0.01 0.12 0.45 -0.51 4.01 4.08 2c45A1 GLY 65 HA3 0.01 0.13 0.41 -0.51 4.01 4.05 2c45A1 SER 66 H 0.00 0.19 -1.21 -0.55 8.46 6.90 2c45A1 SER 66 HA -0.01 0.11 0.33 -0.75 4.49 4.16 2c45A1 SER 66 HB2 -0.01 0.02 0.05 -0.04 3.95 3.97 2c45A1 SER 66 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.89 2c45A1 GLY 67 H 0.01 -0.18 -0.75 -0.55 8.43 6.96 2c45A1 GLY 67 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 2c45A1 GLY 67 HA3 0.02 0.33 0.42 -0.51 4.01 4.27 2c45A1 VAL 68 H 0.01 -0.10 -0.43 -0.55 8.24 7.16 2c45A1 VAL 68 HA 0.00 0.12 0.35 -0.75 4.13 3.85 2c45A1 VAL 68 HB 0.01 -0.10 -0.09 -0.04 2.12 1.89 2c45A1 VAL 68 HG13 0.00 0.04 -0.20 -0.04 0.97 0.78 2c45A1 VAL 68 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 2c45A1 ILE 69 H 0.01 0.06 0.02 -0.55 8.25 7.78 2c45A1 ILE 69 HA 0.00 0.20 0.56 -0.75 4.18 4.19 2c45A1 ILE 69 HB 0.01 -0.01 0.19 -0.04 1.89 2.04 2c45A1 ILE 69 HG12 0.00 -0.08 0.04 -0.04 1.49 1.42 2c45A1 ILE 69 HG13 0.01 0.24 -0.60 -0.04 1.21 0.81 2c45A1 ILE 69 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.70 2c45A1 ILE 69 HD13 0.01 0.02 -0.12 -0.04 0.88 0.75 2c45A1 GLY 70 H -0.00 0.48 0.17 -0.55 8.43 8.53 2c45A1 GLY 70 HA2 0.01 0.29 0.78 -0.51 4.01 4.57 2c45A1 GLY 70 HA3 0.01 -0.02 0.19 -0.51 4.01 3.67 2c45A1 ILE 71 H 0.01 0.27 0.02 -0.55 8.25 8.00 2c45A1 ILE 71 HA -0.03 0.29 0.80 -0.75 4.18 4.49 2c45A1 ILE 71 HB 0.01 0.00 0.05 -0.04 1.89 1.91 2c45A1 ILE 71 HG12 -0.02 -0.02 -0.25 -0.04 1.49 1.16 2c45A1 ILE 71 HG13 -0.01 -0.13 -0.43 -0.04 1.21 0.60 2c45A1 ILE 71 HG23 -0.02 0.04 -0.41 -0.04 0.93 0.49 2c45A1 ILE 71 HD13 -0.02 0.03 -0.26 -0.04 0.88 0.60 2c45A1 ASN 72 H -0.03 1.09 0.14 -0.55 8.53 9.18 2c45A1 ASN 72 HA 0.05 0.17 0.90 -0.75 4.76 5.12 2c45A1 ASN 72 HB2 0.01 -0.45 -0.02 -0.04 2.88 2.38 2c45A1 ASN 72 HB3 0.08 0.33 -0.04 -0.04 2.79 3.11 2c45A1 ASN 72 HD21 0.06 -0.07 -0.23 -0.04 7.03 6.76 2c45A1 ASN 72 HD22 0.12 0.16 -0.20 -0.04 7.74 7.78 2c45A1 GLY 73 H 0.06 0.79 0.28 -0.55 8.43 9.02 2c45A1 GLY 73 HA2 0.06 0.25 0.59 -0.51 4.01 4.40 2c45A1 GLY 73 HA3 0.01 -0.02 0.27 -0.51 4.01 3.76 2c45A1 ALA 74 H 0.09 0.22 0.15 -0.55 8.40 8.32 2c45A1 ALA 74 HA -0.07 0.04 0.42 -0.75 4.34 3.98 2c45A1 ALA 74 HB3 -0.04 0.07 0.14 -0.04 1.41 1.54 2c45A1 ALA 75 H 0.00 0.68 0.13 -0.55 8.40 8.66 2c45A1 ALA 75 HA -0.01 0.02 0.26 -0.75 4.34 3.86 2c45A1 ALA 75 HB3 -0.02 -0.00 -0.04 -0.04 1.41 1.30 2c45A1 ALA 76 H 0.10 -0.20 -1.44 -0.55 8.40 6.32 2c45A1 ALA 76 HA 0.05 0.14 0.30 -0.75 4.34 4.08 2c45A1 ALA 76 HB3 0.12 -0.04 -0.19 -0.04 1.41 1.26 2c45A1 HIS 77 H 0.32 0.65 -0.27 -0.55 8.41 8.57 2c45A1 HIS 77 HA 0.17 0.09 0.55 -0.75 4.63 4.68 2c45A1 HIS 77 HB2 0.02 0.04 -0.00 -0.04 3.26 3.27 2c45A1 HIS 77 HB3 0.06 -0.08 0.12 -0.04 3.20 3.26 2c45A1 HIS 77 HD2 0.04 -0.12 -0.01 -0.04 6.97 6.83 2c45A1 HIS 77 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 2c45A1 LEU 78 H 0.12 0.08 0.00 -0.55 8.37 8.02 2c45A1 LEU 78 HA -0.02 -0.01 0.36 -0.75 4.35 3.92 2c45A1 LEU 78 HB2 -0.04 0.25 -0.07 -0.04 1.64 1.73 2c45A1 LEU 78 HB3 -0.04 -0.10 -0.03 -0.04 1.64 1.43 2c45A1 LEU 78 HG 0.02 -0.04 -0.06 -0.04 1.64 1.52 2c45A1 LEU 78 HD13 -0.02 0.00 -0.21 -0.04 0.93 0.66 2c45A1 LEU 78 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 2c45A1 VAL 79 H -0.19 1.02 0.34 -0.55 8.24 8.86 2c45A1 VAL 79 HA -0.23 0.01 0.79 -0.75 4.13 3.94 2c45A1 VAL 79 HB -0.09 0.15 0.01 -0.04 2.12 2.15 2c45A1 VAL 79 HG13 -0.05 -0.02 -0.16 -0.04 0.97 0.70 2c45A1 VAL 79 HG23 -0.06 -0.04 -0.18 -0.04 0.95 0.63 2c45A1 HIS 80 H -0.07 0.07 0.08 -0.55 8.41 7.94 2c45A1 HIS 80 HA 0.01 0.26 0.89 -0.75 4.63 5.03 2c45A1 HIS 80 HB2 0.00 -0.02 -0.07 -0.04 3.26 3.14 2c45A1 HIS 80 HB3 0.00 0.03 0.06 -0.04 3.20 3.24 2c45A1 HIS 80 HD2 0.01 -0.02 -0.17 -0.04 6.97 6.74 2c45A1 HIS 80 HE1 -0.00 -0.11 -0.11 -0.04 7.75 7.48 2c45A1 PRO 81 HA 0.04 0.19 0.39 -0.51 4.44 4.55 2c45A1 PRO 81 HB2 0.03 -0.04 -0.03 -0.04 2.28 2.20 2c45A1 PRO 81 HB3 0.03 0.21 -0.01 -0.04 2.02 2.21 2c45A1 PRO 81 HG2 0.03 -0.00 -0.03 -0.04 2.03 1.99 2c45A1 PRO 81 HG3 0.04 0.03 -0.39 -0.04 2.03 1.68 2c45A1 PRO 81 HD2 0.08 0.08 0.13 -0.04 3.68 3.93 2c45A1 PRO 81 HD3 0.13 0.15 0.14 -0.04 3.65 4.03 2c45A1 GLY 82 H 0.03 0.63 0.25 -0.55 8.43 8.79 2c45A1 GLY 82 HA2 0.02 0.01 0.32 -0.51 4.01 3.86 2c45A1 GLY 82 HA3 0.03 0.05 0.43 -0.51 4.01 4.00 2c45A1 ASP 83 H 0.03 0.24 -0.40 -0.55 8.40 7.73 2c45A1 ASP 83 HA 0.03 0.11 0.76 -0.75 4.63 4.77 2c45A1 ASP 83 HB2 0.02 0.11 0.11 -0.04 2.71 2.91 2c45A1 ASP 83 HB3 0.02 -0.15 -0.05 -0.04 2.70 2.47 2c45A1 LEU 84 H 0.01 0.11 0.19 -0.55 8.37 8.13 2c45A1 LEU 84 HA -0.01 0.32 0.69 -0.75 4.35 4.60 2c45A1 LEU 84 HB2 -0.01 -0.15 0.23 -0.04 1.64 1.66 2c45A1 LEU 84 HB3 -0.04 0.06 0.03 -0.04 1.64 1.65 2c45A1 LEU 84 HG -0.01 0.01 0.02 -0.04 1.64 1.62 2c45A1 LEU 84 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 2c45A1 LEU 84 HD23 -0.02 0.03 -0.11 -0.04 0.89 0.75 2c45A1 VAL 85 H -0.01 0.66 0.26 -0.55 8.24 8.60 2c45A1 VAL 85 HA -0.00 0.12 1.16 -0.75 4.13 4.66 2c45A1 VAL 85 HB -0.00 -0.08 -0.01 -0.04 2.12 1.99 2c45A1 VAL 85 HG13 -0.01 -0.04 -0.29 -0.04 0.97 0.59 2c45A1 VAL 85 HG23 -0.00 0.03 -0.19 -0.04 0.95 0.74 2c45A1 ILE 86 H 0.01 0.29 0.37 -0.55 8.25 8.37 2c45A1 ILE 86 HA 0.03 0.19 1.07 -0.75 4.18 4.71 2c45A1 ILE 86 HB 0.04 -0.04 0.10 -0.04 1.89 1.95 2c45A1 ILE 86 HG12 0.06 -0.11 0.01 -0.04 1.49 1.40 2c45A1 ILE 86 HG13 0.02 -0.07 -0.54 -0.04 1.21 0.58 2c45A1 ILE 86 HG23 0.09 0.02 -0.14 -0.04 0.93 0.86 2c45A1 ILE 86 HD13 0.09 0.01 -0.07 -0.04 0.88 0.86 2c45A1 LEU 87 H 0.02 0.43 0.27 -0.55 8.37 8.55 2c45A1 LEU 87 HA 0.01 0.47 1.08 -0.75 4.35 5.16 2c45A1 LEU 87 HB2 0.00 -0.15 0.13 -0.04 1.64 1.59 2c45A1 LEU 87 HB3 0.00 0.04 -0.00 -0.04 1.64 1.64 2c45A1 LEU 87 HG 0.01 -0.02 -0.10 -0.04 1.64 1.49 2c45A1 LEU 87 HD13 -0.00 -0.00 -0.11 -0.04 0.93 0.78 2c45A1 LEU 87 HD23 -0.00 0.03 -0.24 -0.04 0.89 0.64 2c45A1 ILE 88 H 0.02 0.55 0.41 -0.55 8.25 8.68 2c45A1 ILE 88 HA -0.08 0.33 1.13 -0.75 4.18 4.80 2c45A1 ILE 88 HB 0.05 -0.08 0.02 -0.04 1.89 1.84 2c45A1 ILE 88 HG12 -0.04 0.09 -0.25 -0.04 1.49 1.25 2c45A1 ILE 88 HG13 0.01 -0.08 -0.73 -0.04 1.21 0.38 2c45A1 ILE 88 HG23 -0.39 0.01 -0.08 -0.04 0.93 0.42 2c45A1 ILE 88 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 2c45A1 ALA 89 H -0.14 0.76 0.34 -0.55 8.40 8.81 2c45A1 ALA 89 HA 0.08 0.12 1.00 -0.75 4.34 4.79 2c45A1 ALA 89 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 2c45A1 TYR 90 H 0.34 0.09 0.06 -0.55 8.29 8.23 2c45A1 TYR 90 HA 0.02 0.08 0.59 -0.75 4.56 4.50 2c45A1 TYR 90 HB2 0.02 -0.01 0.00 -0.04 3.06 3.03 2c45A1 TYR 90 HB3 0.02 -0.15 -0.04 -0.04 2.98 2.77 2c45A1 TYR 90 HD2 0.01 0.00 -0.20 -0.04 7.15 6.92 2c45A1 TYR 90 HE2 0.01 0.02 -0.11 -0.04 6.85 6.73 2c45A1 ALA 91 H 0.22 -0.01 0.07 -0.55 8.40 8.13 2c45A1 ALA 91 HA 0.09 -0.06 0.39 -0.75 4.34 4.01 2c45A1 ALA 91 HB3 0.10 0.13 0.12 -0.04 1.41 1.72 2c45A1 THR 92 H 0.05 0.11 0.17 -0.55 8.28 8.05 2c45A1 THR 92 HA 0.05 0.17 0.65 -0.75 4.39 4.51 2c45A1 THR 92 HB 0.02 0.03 -0.08 -0.04 4.32 4.25 2c45A1 THR 92 HG23 0.02 -0.02 0.00 -0.04 1.22 1.19 2c45A1 MET 93 H 0.03 0.75 0.37 -0.55 8.47 9.08 2c45A1 MET 93 HA -0.01 0.09 0.72 -0.75 4.52 4.57 2c45A1 MET 93 HB2 0.01 0.01 -0.13 -0.04 2.15 2.00 2c45A1 MET 93 HB3 -0.05 -0.09 0.03 -0.04 2.03 1.88 2c45A1 MET 93 HG2 -0.02 0.06 -0.23 -0.04 2.63 2.41 2c45A1 MET 93 HG3 0.05 0.06 -0.77 -0.04 2.56 1.87 2c45A1 MET 93 HE3 -0.44 -0.01 -0.09 -0.04 2.10 1.52 2c45A1 ASP 94 H -0.03 0.12 0.18 -0.55 8.40 8.13 2c45A1 ASP 94 HA -0.01 0.25 0.57 -0.75 4.63 4.69 2c45A1 ASP 94 HB2 -0.02 0.06 0.17 -0.04 2.71 2.88 2c45A1 ASP 94 HB3 -0.03 -0.13 0.20 -0.04 2.70 2.70 2c45A1 ASP 95 H -0.00 0.69 0.37 -0.55 8.40 8.91 2c45A1 ASP 95 HA 0.01 0.02 0.28 -0.75 4.63 4.18 2c45A1 ASP 95 HB2 0.00 0.23 0.17 -0.04 2.71 3.07 2c45A1 ASP 95 HB3 0.00 -0.04 0.07 -0.04 2.70 2.69 2c45A1 ALA 96 H -0.01 -0.04 -0.68 -0.55 8.40 7.12 2c45A1 ALA 96 HA -0.00 0.11 0.51 -0.75 4.34 4.21 2c45A1 ALA 96 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 2c45A1 ARG 97 H -0.04 0.05 0.05 -0.55 8.46 7.97 2c45A1 ARG 97 HA -0.07 0.08 0.38 -0.75 4.34 3.97 2c45A1 ARG 97 HB2 -0.12 0.05 -0.09 -0.04 1.90 1.70 2c45A1 ARG 97 HB3 -0.19 0.04 0.07 -0.04 1.80 1.68 2c45A1 ARG 97 HG2 -0.05 0.05 0.23 -0.04 1.67 1.86 2c45A1 ARG 97 HG3 -0.08 -0.06 0.13 -0.04 1.67 1.62 2c45A1 ARG 97 HD2 -0.08 0.07 0.06 -0.04 3.22 3.23 2c45A1 ARG 97 HD3 -0.05 -0.05 0.06 -0.04 3.22 3.13 2c45A1 ALA 98 H -0.01 0.37 -0.42 -0.55 8.40 7.80 2c45A1 ALA 98 HA 0.07 0.01 0.11 -0.75 4.34 3.77 2c45A1 ALA 98 HB3 0.03 0.04 -0.15 -0.04 1.41 1.28 2c45A1 ARG 99 H 0.02 0.28 -0.37 -0.55 8.46 7.84 2c45A1 ARG 99 HA 0.03 -0.04 0.35 -0.75 4.34 3.93 2c45A1 ARG 99 HB2 0.01 -0.01 0.18 -0.04 1.90 2.04 2c45A1 ARG 99 HB3 0.02 -0.09 0.05 -0.04 1.80 1.73 2c45A1 ARG 99 HG2 0.02 -0.06 0.10 -0.04 1.67 1.68 2c45A1 ARG 99 HG3 0.01 0.19 0.28 -0.04 1.67 2.11 2c45A1 ARG 99 HD2 0.01 -0.05 0.05 -0.04 3.22 3.18 2c45A1 ARG 99 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 2c45A1 THR 100 H 0.03 0.22 -0.02 -0.55 8.28 7.95 2c45A1 THR 100 HA 0.05 0.08 0.80 -0.75 4.39 4.58 2c45A1 THR 100 HB 0.04 -0.04 0.01 -0.04 4.32 4.29 2c45A1 THR 100 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.14 2c45A1 TYR 101 H 0.12 0.25 0.10 -0.55 8.29 8.22 2c45A1 TYR 101 HA -0.01 -0.03 0.51 -0.75 4.56 4.27 2c45A1 TYR 101 HB2 -0.00 0.35 -0.41 -0.04 3.06 2.95 2c45A1 TYR 101 HB3 -0.01 0.02 -0.13 -0.04 2.98 2.82 2c45A1 TYR 101 HD2 -0.01 -0.11 -0.06 -0.04 7.15 6.94 2c45A1 TYR 101 HE2 -0.01 -0.03 -0.06 -0.04 6.85 6.70 2c45A1 GLN 102 H 0.22 0.13 0.07 -0.55 8.47 8.35 2c45A1 GLN 102 HA -0.11 0.20 0.87 -0.75 4.36 4.57 2c45A1 GLN 102 HB2 -0.00 -0.04 0.17 -0.04 2.15 2.24 2c45A1 GLN 102 HB3 -0.06 0.05 0.03 -0.04 2.02 2.00 2c45A1 GLN 102 HG2 -0.01 0.05 -0.04 -0.04 2.40 2.37 2c45A1 GLN 102 HG3 0.03 -0.06 -0.06 -0.04 2.39 2.26 2c45A1 GLN 102 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 2c45A1 GLN 102 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2c45A1 PRO 103 HA -0.50 0.21 0.53 -0.51 4.44 4.18 2c45A1 PRO 103 HB2 -0.19 -0.13 -0.07 -0.04 2.28 1.84 2c45A1 PRO 103 HB3 -0.24 0.08 -0.27 -0.04 2.02 1.54 2c45A1 PRO 103 HG2 -0.15 -0.09 0.04 -0.04 2.03 1.79 2c45A1 PRO 103 HG3 -0.30 0.18 0.00 -0.04 2.03 1.87 2c45A1 PRO 103 HD2 -0.15 -0.02 0.23 -0.04 3.68 3.69 2c45A1 PRO 103 HD3 -0.19 0.53 0.29 -0.04 3.65 4.24 2c45A1 ARG 104 H -0.19 0.50 0.34 -0.55 8.46 8.56 2c45A1 ARG 104 HA -0.13 0.02 0.53 -0.75 4.34 4.01 2c45A1 ARG 104 HB2 -0.08 0.11 0.26 -0.04 1.90 2.15 2c45A1 ARG 104 HB3 -0.08 0.02 0.13 -0.04 1.80 1.82 2c45A1 ARG 104 HG2 -0.07 -0.01 0.06 -0.04 1.67 1.61 2c45A1 ARG 104 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.61 2c45A1 ARG 104 HD2 -0.04 0.18 -0.01 -0.04 3.22 3.31 2c45A1 ARG 104 HD3 -0.06 -0.03 0.07 -0.04 3.22 3.16 2c45A1 ILE 105 H -0.19 0.28 0.31 -0.55 8.25 8.10 2c45A1 ILE 105 HA -0.17 0.14 0.89 -0.75 4.18 4.28 2c45A1 ILE 105 HB -0.31 -0.02 0.14 -0.04 1.89 1.66 2c45A1 ILE 105 HG12 -0.14 -0.04 -0.16 -0.04 1.49 1.10 2c45A1 ILE 105 HG13 -0.16 0.25 -0.19 -0.04 1.21 1.06 2c45A1 ILE 105 HG23 -0.34 -0.03 -0.16 -0.04 0.93 0.36 2c45A1 ILE 105 HD13 -0.09 -0.02 -0.03 -0.04 0.88 0.69 2c45A1 VAL 106 H -0.15 0.66 0.36 -0.55 8.24 8.56 2c45A1 VAL 106 HA -0.27 0.21 1.10 -0.75 4.13 4.42 2c45A1 VAL 106 HB -0.05 -0.11 0.18 -0.04 2.12 2.09 2c45A1 VAL 106 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 2c45A1 VAL 106 HG23 -0.08 0.02 -0.35 -0.04 0.95 0.50 2c45A1 PHE 107 H -0.43 0.16 0.15 -0.55 8.34 7.66 2c45A1 PHE 107 HA 0.11 0.10 0.64 -0.75 4.62 4.72 2c45A1 PHE 107 HB2 0.02 -0.02 0.04 -0.04 3.15 3.16 2c45A1 PHE 107 HB3 0.06 0.02 0.09 -0.04 3.06 3.20 2c45A1 PHE 107 HD2 0.06 0.00 -0.01 -0.04 7.28 7.29 2c45A1 PHE 107 HE2 -0.08 -0.00 -0.02 -0.04 7.38 7.24 2c45A1 PHE 107 HZ -0.05 0.01 -0.01 -0.04 7.32 7.22 2c45A1 VAL 108 H 0.15 0.31 0.23 -0.55 8.24 8.38 2c45A1 VAL 108 HA 0.07 0.22 1.04 -0.75 4.13 4.71 2c45A1 VAL 108 HB 0.05 0.09 -0.31 -0.04 2.12 1.92 2c45A1 VAL 108 HG13 0.02 0.07 -0.30 -0.04 0.97 0.71 2c45A1 VAL 108 HG23 0.03 -0.11 0.09 -0.04 0.95 0.92 2c45A1 ASP 109 H 0.03 -0.32 0.25 -0.55 8.40 7.81 2c45A1 ASP 109 HA -0.03 0.20 0.56 -0.75 4.63 4.61 2c45A1 ASP 109 HB2 0.02 0.13 0.10 -0.04 2.71 2.91 2c45A1 ASP 109 HB3 0.04 -0.05 -0.05 -0.04 2.70 2.61 2c45A1 ALA 110 H -0.14 0.20 0.18 -0.55 8.40 8.09 2c45A1 ALA 110 HA -0.03 0.17 0.45 -0.75 4.34 4.18 2c45A1 ALA 110 HB3 -0.20 0.02 0.12 -0.04 1.41 1.31 2c45A1 TYR 111 H 0.02 -0.19 -0.82 -0.55 8.29 6.75 2c45A1 TYR 111 HA 0.00 0.23 0.72 -0.75 4.56 4.76 2c45A1 TYR 111 HB2 0.00 -0.09 -0.10 -0.04 3.06 2.83 2c45A1 TYR 111 HB3 0.00 0.08 0.06 -0.04 2.98 3.09 2c45A1 TYR 111 HD2 0.00 0.15 -0.17 -0.04 7.15 7.08 2c45A1 TYR 111 HE2 0.00 0.01 -0.05 -0.04 6.85 6.78 2c45A1 ASN 112 H 0.07 0.66 -0.23 -0.55 8.53 8.49 2c45A1 ASN 112 HA 0.04 0.01 0.39 -0.75 4.76 4.45 2c45A1 ASN 112 HB2 0.05 0.27 0.27 -0.04 2.88 3.42 2c45A1 ASN 112 HB3 0.03 -0.11 0.07 -0.04 2.79 2.75 2c45A1 ASN 112 HD21 0.03 0.24 0.06 -0.04 7.03 7.31 2c45A1 ASN 112 HD22 0.03 0.38 0.03 -0.04 7.74 8.14 2c45A1 LYS 113 H 0.04 -0.38 0.15 -0.55 8.42 7.68 2c45A1 LYS 113 HA 0.03 0.10 0.50 -0.75 4.32 4.20 2c45A1 LYS 113 HB2 0.04 -0.07 -0.02 -0.04 1.87 1.78 2c45A1 LYS 113 HB3 0.04 0.01 0.05 -0.04 1.79 1.84 2c45A1 LYS 113 HG2 0.06 0.16 -0.07 -0.04 1.46 1.56 2c45A1 LYS 113 HG3 0.10 -0.13 -0.80 -0.04 1.46 0.59 2c45A1 LYS 113 HD2 0.08 -0.06 -0.09 -0.04 1.69 1.58 2c45A1 LYS 113 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.65 2c45A1 LYS 113 HE2 0.06 0.05 -0.00 -0.04 2.99 3.05 2c45A1 LYS 113 HE3 0.14 0.03 -0.09 -0.04 2.99 3.02