============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 10 0.840 -6.659 -14.220 32.862 -99.200 -91.000 PHE 12 1.000 -11.195 -10.438 42.181 -99.200 -91.000 PHE 29 1.000 3.954 -7.546 31.569 -99.200 -91.000 PHE 30 1.000 1.474 -3.648 30.091 -99.200 -91.000 PHE 48 1.000 3.724 -10.588 23.849 -99.200 -91.000 PHE 51 1.000 8.086 -5.434 23.975 -99.200 -91.000 PHE 80 1.000 6.348 -7.928 20.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihfA1 ALA 2 HA 0.01 -0.07 0.19 -0.75 4.34 3.72 1ihfA1 ALA 2 HB3 -0.00 0.00 -0.00 -0.04 1.41 1.37 1ihfA1 LEU 3 H 0.01 0.10 0.08 -0.55 8.37 8.02 1ihfA1 LEU 3 HA 0.01 0.04 0.60 -0.75 4.35 4.24 1ihfA1 LEU 3 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 1ihfA1 LEU 3 HB3 0.03 0.00 0.11 -0.04 1.64 1.74 1ihfA1 LEU 3 HG 0.04 -0.01 -0.20 -0.04 1.64 1.43 1ihfA1 LEU 3 HD13 -0.00 -0.03 0.00 -0.04 0.93 0.86 1ihfA1 LEU 3 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 1ihfA1 THR 4 H 0.02 0.08 0.22 -0.55 8.28 8.05 1ihfA1 THR 4 HA -0.01 0.33 0.91 -0.75 4.39 4.87 1ihfA1 THR 4 HB -0.00 -0.11 0.16 -0.04 4.32 4.32 1ihfA1 THR 4 HG23 -0.01 0.11 -0.19 -0.04 1.22 1.09 1ihfA1 LYS 5 H -0.00 0.25 0.16 -0.55 8.42 8.27 1ihfA1 LYS 5 HA 0.11 0.12 0.37 -0.75 4.32 4.17 1ihfA1 LYS 5 HB2 0.02 -0.00 0.13 -0.04 1.87 1.97 1ihfA1 LYS 5 HB3 0.07 0.04 0.00 -0.04 1.79 1.86 1ihfA1 LYS 5 HG2 0.14 0.03 -0.00 -0.04 1.46 1.59 1ihfA1 LYS 5 HG3 -0.05 0.02 0.06 -0.04 1.46 1.46 1ihfA1 LYS 5 HD2 0.11 -0.01 -0.04 -0.04 1.69 1.71 1ihfA1 LYS 5 HD3 0.03 0.06 -0.02 -0.04 1.68 1.71 1ihfA1 LYS 5 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1ihfA1 LYS 5 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.96 1ihfA1 ALA 6 H 0.02 0.10 -0.14 -0.55 8.40 7.83 1ihfA1 ALA 6 HA 0.02 0.09 0.45 -0.75 4.34 4.15 1ihfA1 ALA 6 HB3 0.00 0.03 0.07 -0.04 1.41 1.48 1ihfA1 GLU 7 H 0.03 0.04 -0.21 -0.55 8.60 7.91 1ihfA1 GLU 7 HA 0.04 0.08 0.35 -0.75 4.29 4.00 1ihfA1 GLU 7 HB2 0.02 -0.17 0.22 -0.04 2.09 2.13 1ihfA1 GLU 7 HB3 0.03 0.07 0.02 -0.04 1.99 2.06 1ihfA1 GLU 7 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 1ihfA1 GLU 7 HG3 0.01 -0.05 0.06 -0.04 2.34 2.33 1ihfA1 MET 8 H 0.06 0.54 -0.16 -0.55 8.47 8.36 1ihfA1 MET 8 HA 0.10 0.05 0.43 -0.75 4.52 4.34 1ihfA1 MET 8 HB2 0.11 0.03 0.17 -0.04 2.15 2.42 1ihfA1 MET 8 HB3 0.06 -0.01 0.03 -0.04 2.03 2.07 1ihfA1 MET 8 HG2 0.03 0.00 -0.01 -0.04 2.63 2.61 1ihfA1 MET 8 HG3 0.07 0.05 -0.04 -0.04 2.56 2.60 1ihfA1 MET 8 HE3 -0.10 0.00 -0.03 -0.04 2.10 1.94 1ihfA1 SER 9 H 0.07 0.69 -0.07 -0.55 8.46 8.60 1ihfA1 SER 9 HA 0.06 0.01 0.26 -0.75 4.49 4.07 1ihfA1 SER 9 HB2 0.03 0.08 0.18 -0.04 3.95 4.19 1ihfA1 SER 9 HB3 0.04 -0.08 -0.08 -0.04 3.93 3.76 1ihfA1 GLU 10 H 0.05 0.62 -0.05 -0.55 8.60 8.68 1ihfA1 GLU 10 HA 0.04 -0.03 0.36 -0.75 4.29 3.90 1ihfA1 GLU 10 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 1ihfA1 GLU 10 HB3 0.07 0.09 0.15 -0.04 1.99 2.26 1ihfA1 GLU 10 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 1ihfA1 GLU 10 HG3 0.08 0.01 -0.10 -0.04 2.34 2.30 1ihfA1 TYR 11 H 0.18 0.58 -0.24 -0.55 8.29 8.26 1ihfA1 TYR 11 HA 0.05 -0.01 0.37 -0.75 4.56 4.22 1ihfA1 TYR 11 HB2 0.02 0.03 0.12 -0.04 3.06 3.19 1ihfA1 TYR 11 HB3 0.01 0.13 0.19 -0.04 2.98 3.27 1ihfA1 TYR 11 HD2 -0.01 0.01 -0.02 -0.04 7.15 7.09 1ihfA1 TYR 11 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 1ihfA1 LEU 12 H 0.09 0.63 -0.00 -0.55 8.37 8.54 1ihfA1 LEU 12 HA -0.19 -0.00 0.40 -0.75 4.35 3.81 1ihfA1 LEU 12 HB2 0.03 0.09 0.16 -0.04 1.64 1.88 1ihfA1 LEU 12 HB3 -0.03 -0.08 0.01 -0.04 1.64 1.50 1ihfA1 LEU 12 HG 0.04 0.18 0.04 -0.04 1.64 1.87 1ihfA1 LEU 12 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.85 1ihfA1 LEU 12 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.80 1ihfA1 PHE 13 H 0.14 0.64 -0.21 -0.55 8.34 8.35 1ihfA1 PHE 13 HA -0.05 -0.01 0.47 -0.75 4.62 4.27 1ihfA1 PHE 13 HB2 -0.02 -0.08 0.01 -0.04 3.15 3.01 1ihfA1 PHE 13 HB3 -0.03 0.23 0.24 -0.04 3.06 3.46 1ihfA1 PHE 13 HD2 -0.02 0.03 -0.07 -0.04 7.28 7.18 1ihfA1 PHE 13 HE2 -0.01 -0.07 -0.01 -0.04 7.38 7.24 1ihfA1 PHE 13 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.23 1ihfA1 ASP 14 H 0.17 0.68 0.09 -0.55 8.40 8.79 1ihfA1 ASP 14 HA -0.06 0.01 0.35 -0.75 4.63 4.17 1ihfA1 ASP 14 HB2 -0.01 0.04 0.17 -0.04 2.71 2.86 1ihfA1 ASP 14 HB3 0.01 -0.02 0.00 -0.04 2.70 2.65 1ihfA1 LYS 15 H -0.33 0.64 -0.03 -0.55 8.42 8.15 1ihfA1 LYS 15 HA -0.18 0.09 0.60 -0.75 4.32 4.08 1ihfA1 LYS 15 HB2 -0.79 -0.01 0.10 -0.04 1.87 1.13 1ihfA1 LYS 15 HB3 -0.52 -0.02 0.08 -0.04 1.79 1.28 1ihfA1 LYS 15 HG2 -0.18 -0.04 -0.02 -0.04 1.46 1.17 1ihfA1 LYS 15 HG3 -0.15 0.01 -0.10 -0.04 1.46 1.18 1ihfA1 LYS 15 HD2 -0.08 0.03 0.08 -0.04 1.69 1.68 1ihfA1 LYS 15 HD3 -0.08 -0.02 0.01 -0.04 1.68 1.55 1ihfA1 LYS 15 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1ihfA1 LYS 15 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1ihfA1 LEU 16 H -0.22 0.45 0.03 -0.55 8.37 8.09 1ihfA1 LEU 16 HA -0.12 0.19 0.86 -0.75 4.35 4.53 1ihfA1 LEU 16 HB2 -0.11 0.05 0.09 -0.04 1.64 1.63 1ihfA1 LEU 16 HB3 -0.09 -0.05 0.11 -0.04 1.64 1.57 1ihfA1 LEU 16 HG -0.16 -0.02 0.03 -0.04 1.64 1.45 1ihfA1 LEU 16 HD13 -0.07 -0.02 -0.00 -0.04 0.93 0.80 1ihfA1 LEU 16 HD23 -0.09 0.02 -0.21 -0.04 0.89 0.57 1ihfA1 GLY 17 H -0.26 0.40 -0.13 -0.55 8.43 7.90 1ihfA1 GLY 17 HA2 -0.48 0.12 0.36 -0.51 4.01 3.51 1ihfA1 GLY 17 HA3 -0.22 0.00 0.45 -0.51 4.01 3.73 1ihfA1 LEU 18 H -0.18 0.21 -0.05 -0.55 8.37 7.79 1ihfA1 LEU 18 HA -0.06 0.12 0.58 -0.75 4.35 4.24 1ihfA1 LEU 18 HB2 0.02 -0.05 -0.21 -0.04 1.64 1.36 1ihfA1 LEU 18 HB3 0.00 -0.11 -0.02 -0.04 1.64 1.47 1ihfA1 LEU 18 HG -0.07 0.14 -0.12 -0.04 1.64 1.55 1ihfA1 LEU 18 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.73 1ihfA1 LEU 18 HD23 -0.05 0.04 -0.14 -0.04 0.89 0.69 1ihfA1 SER 19 H 0.02 0.13 0.15 -0.55 8.46 8.21 1ihfA1 SER 19 HA 0.17 0.17 0.47 -0.75 4.49 4.55 1ihfA1 SER 19 HB2 0.07 0.01 0.12 -0.04 3.95 4.10 1ihfA1 SER 19 HB3 0.04 0.17 0.15 -0.04 3.93 4.25 1ihfA1 LYS 20 H 0.20 0.24 0.17 -0.55 8.42 8.47 1ihfA1 LYS 20 HA 0.10 0.11 0.28 -0.75 4.32 4.05 1ihfA1 LYS 20 HB2 -0.04 0.00 0.10 -0.04 1.87 1.90 1ihfA1 LYS 20 HB3 -0.08 0.02 0.06 -0.04 1.79 1.75 1ihfA1 LYS 20 HG2 -0.53 0.05 0.03 -0.04 1.46 0.97 1ihfA1 LYS 20 HG3 -0.28 0.02 0.10 -0.04 1.46 1.26 1ihfA1 LYS 20 HD2 -0.21 0.00 0.02 -0.04 1.69 1.46 1ihfA1 LYS 20 HD3 -0.27 -0.01 0.01 -0.04 1.68 1.37 1ihfA1 LYS 20 HE2 -1.21 0.02 0.01 -0.04 2.99 1.77 1ihfA1 LYS 20 HE3 -0.60 0.02 0.02 -0.04 2.99 2.38 1ihfA1 ARG 21 H 0.05 0.03 -0.43 -0.55 8.46 7.56 1ihfA1 ARG 21 HA 0.02 0.10 0.35 -0.75 4.34 4.06 1ihfA1 ARG 21 HB2 0.02 0.04 0.07 -0.04 1.90 1.99 1ihfA1 ARG 21 HB3 0.03 -0.07 0.08 -0.04 1.80 1.80 1ihfA1 ARG 21 HG2 0.02 -0.01 -0.28 -0.04 1.67 1.36 1ihfA1 ARG 21 HG3 0.01 0.03 -0.01 -0.04 1.67 1.67 1ihfA1 ARG 21 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.15 1ihfA1 ARG 21 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 1ihfA1 ASP 22 H 0.04 0.07 -0.13 -0.55 8.40 7.83 1ihfA1 ASP 22 HA 0.02 0.07 0.37 -0.75 4.63 4.34 1ihfA1 ASP 22 HB2 0.02 -0.01 0.13 -0.04 2.71 2.81 1ihfA1 ASP 22 HB3 0.01 0.05 -0.01 -0.04 2.70 2.72 1ihfA1 ALA 23 H 0.06 0.62 -0.25 -0.55 8.40 8.28 1ihfA1 ALA 23 HA 0.03 0.02 0.28 -0.75 4.34 3.92 1ihfA1 ALA 23 HB3 0.08 0.03 -0.02 -0.04 1.41 1.46 1ihfA1 LYS 24 H 0.04 0.50 -0.25 -0.55 8.42 8.15 1ihfA1 LYS 24 HA 0.04 -0.03 0.34 -0.75 4.32 3.91 1ihfA1 LYS 24 HB2 0.02 0.11 0.18 -0.04 1.87 2.13 1ihfA1 LYS 24 HB3 0.02 0.12 0.22 -0.04 1.79 2.12 1ihfA1 LYS 24 HG2 0.02 -0.01 -0.11 -0.04 1.46 1.33 1ihfA1 LYS 24 HG3 0.02 -0.07 0.02 -0.04 1.46 1.39 1ihfA1 LYS 24 HD2 0.00 -0.00 0.01 -0.04 1.69 1.65 1ihfA1 LYS 24 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1ihfA1 LYS 24 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1ihfA1 LYS 24 HE3 0.00 0.01 -0.01 -0.04 2.99 2.94 1ihfA1 GLU 25 H 0.03 0.54 -0.03 -0.55 8.60 8.59 1ihfA1 GLU 25 HA 0.03 -0.02 0.32 -0.75 4.29 3.87 1ihfA1 GLU 25 HB2 0.02 0.01 0.11 -0.04 2.09 2.19 1ihfA1 GLU 25 HB3 0.02 0.06 0.14 -0.04 1.99 2.17 1ihfA1 GLU 25 HG2 0.02 -0.01 -0.15 -0.04 2.34 2.16 1ihfA1 GLU 25 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 1ihfA1 LEU 26 H 0.02 0.75 -0.18 -0.55 8.37 8.42 1ihfA1 LEU 26 HA 0.02 -0.02 0.35 -0.75 4.35 3.96 1ihfA1 LEU 26 HB2 0.00 0.13 0.14 -0.04 1.64 1.88 1ihfA1 LEU 26 HB3 -0.02 -0.04 -0.04 -0.04 1.64 1.50 1ihfA1 LEU 26 HG 0.01 0.02 0.00 -0.04 1.64 1.63 1ihfA1 LEU 26 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.78 1ihfA1 LEU 26 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1ihfA1 VAL 27 H 0.04 0.62 -0.01 -0.55 8.24 8.33 1ihfA1 VAL 27 HA 0.00 -0.00 0.38 -0.75 4.13 3.75 1ihfA1 VAL 27 HB 0.10 0.10 0.20 -0.04 2.12 2.48 1ihfA1 VAL 27 HG13 0.30 -0.03 -0.04 -0.04 0.97 1.16 1ihfA1 VAL 27 HG23 0.04 0.04 -0.01 -0.04 0.95 0.98 1ihfA1 GLU 28 H 0.10 0.53 -0.12 -0.55 8.60 8.56 1ihfA1 GLU 28 HA 0.19 -0.04 0.31 -0.75 4.29 4.00 1ihfA1 GLU 28 HB2 0.07 -0.03 0.10 -0.04 2.09 2.19 1ihfA1 GLU 28 HB3 0.06 0.17 0.18 -0.04 1.99 2.36 1ihfA1 GLU 28 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.32 1ihfA1 GLU 28 HG3 0.05 0.01 -0.18 -0.04 2.34 2.19 1ihfA1 LEU 29 H 0.07 0.68 -0.08 -0.55 8.37 8.49 1ihfA1 LEU 29 HA 0.04 -0.04 0.38 -0.75 4.35 3.97 1ihfA1 LEU 29 HB2 0.04 0.12 0.16 -0.04 1.64 1.92 1ihfA1 LEU 29 HB3 0.03 -0.05 -0.02 -0.04 1.64 1.55 1ihfA1 LEU 29 HG 0.03 0.06 0.06 -0.04 1.64 1.74 1ihfA1 LEU 29 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.80 1ihfA1 LEU 29 HD23 0.01 -0.02 0.00 -0.04 0.89 0.85 1ihfA1 PHE 30 H 0.12 0.75 -0.00 -0.55 8.34 8.65 1ihfA1 PHE 30 HA -0.15 -0.01 0.46 -0.75 4.62 4.17 1ihfA1 PHE 30 HB2 -0.20 -0.01 0.12 -0.04 3.15 3.02 1ihfA1 PHE 30 HB3 -0.36 0.20 0.25 -0.04 3.06 3.11 1ihfA1 PHE 30 HD2 -1.02 0.01 -0.00 -0.04 7.28 6.23 1ihfA1 PHE 30 HE2 -0.49 -0.01 -0.05 -0.04 7.38 6.79 1ihfA1 PHE 30 HZ -0.34 -0.01 -0.05 -0.04 7.32 6.88 1ihfA1 PHE 31 H -0.00 0.51 -0.09 -0.55 8.34 8.22 1ihfA1 PHE 31 HA -0.39 0.01 0.39 -0.75 4.62 3.88 1ihfA1 PHE 31 HB2 -0.01 0.13 0.15 -0.04 3.15 3.38 1ihfA1 PHE 31 HB3 -0.09 -0.03 0.04 -0.04 3.06 2.93 1ihfA1 PHE 31 HD2 -0.04 0.04 -0.03 -0.04 7.28 7.21 1ihfA1 PHE 31 HE2 0.09 -0.04 -0.05 -0.04 7.38 7.35 1ihfA1 PHE 31 HZ 0.13 -0.01 -0.06 -0.04 7.32 7.34 1ihfA1 GLU 32 H 0.08 0.58 -0.04 -0.55 8.60 8.67 1ihfA1 GLU 32 HA -0.00 -0.01 0.38 -0.75 4.29 3.90 1ihfA1 GLU 32 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 1ihfA1 GLU 32 HB3 0.01 0.07 0.18 -0.04 1.99 2.21 1ihfA1 GLU 32 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.26 1ihfA1 GLU 32 HG3 -0.01 0.01 -0.19 -0.04 2.34 2.11 1ihfA1 GLU 33 H -0.06 0.84 -0.03 -0.55 8.60 8.80 1ihfA1 GLU 33 HA -0.05 -0.02 0.37 -0.75 4.29 3.83 1ihfA1 GLU 33 HB2 -0.05 0.11 0.15 -0.04 2.09 2.26 1ihfA1 GLU 33 HB3 -0.13 0.06 0.12 -0.04 1.99 2.01 1ihfA1 GLU 33 HG2 -0.03 -0.01 0.00 -0.04 2.34 2.25 1ihfA1 GLU 33 HG3 -0.05 -0.03 -0.05 -0.04 2.34 2.17 1ihfA1 ILE 34 H -0.25 0.50 -0.17 -0.55 8.25 7.78 1ihfA1 ILE 34 HA -0.19 -0.01 0.39 -0.75 4.18 3.62 1ihfA1 ILE 34 HB -0.35 0.15 0.18 -0.04 1.89 1.83 1ihfA1 ILE 34 HG12 -0.35 -0.07 0.02 -0.04 1.49 1.05 1ihfA1 ILE 34 HG13 -0.57 0.18 0.10 -0.04 1.21 0.89 1ihfA1 ILE 34 HG23 -0.55 -0.02 -0.06 -0.04 0.93 0.25 1ihfA1 ILE 34 HD13 -0.87 -0.03 -0.05 -0.04 0.88 -0.11 1ihfA1 ARG 35 H -0.12 0.59 -0.09 -0.55 8.46 8.29 1ihfA1 ARG 35 HA -0.08 -0.02 0.36 -0.75 4.34 3.84 1ihfA1 ARG 35 HB2 -0.04 0.13 0.21 -0.04 1.90 2.16 1ihfA1 ARG 35 HB3 -0.03 -0.05 -0.00 -0.04 1.80 1.67 1ihfA1 ARG 35 HG2 -0.05 -0.04 0.03 -0.04 1.67 1.56 1ihfA1 ARG 35 HG3 -0.05 0.11 0.03 -0.04 1.67 1.71 1ihfA1 ARG 35 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1ihfA1 ARG 35 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.09 1ihfA1 ARG 36 H -0.05 0.76 -0.05 -0.55 8.46 8.57 1ihfA1 ARG 36 HA -0.02 -0.03 0.36 -0.75 4.34 3.90 1ihfA1 ARG 36 HB2 -0.03 0.16 0.20 -0.04 1.90 2.18 1ihfA1 ARG 36 HB3 -0.02 -0.05 0.00 -0.04 1.80 1.69 1ihfA1 ARG 36 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.57 1ihfA1 ARG 36 HG3 -0.02 0.21 0.00 -0.04 1.67 1.82 1ihfA1 ARG 36 HD2 -0.01 -0.05 -0.07 -0.04 3.22 3.05 1ihfA1 ARG 36 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.08 1ihfA1 ALA 37 H -0.05 0.59 -0.11 -0.55 8.40 8.29 1ihfA1 ALA 37 HA -0.01 -0.01 0.35 -0.75 4.34 3.91 1ihfA1 ALA 37 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1ihfA1 LEU 38 H -0.04 0.54 -0.10 -0.55 8.37 8.22 1ihfA1 LEU 38 HA 0.01 0.19 0.37 -0.75 4.35 4.17 1ihfA1 LEU 38 HB2 -0.03 0.06 0.16 -0.04 1.64 1.79 1ihfA1 LEU 38 HB3 0.01 -0.08 -0.04 -0.04 1.64 1.49 1ihfA1 LEU 38 HG -0.04 0.08 0.06 -0.04 1.64 1.70 1ihfA1 LEU 38 HD13 -0.08 -0.04 -0.08 -0.04 0.93 0.68 1ihfA1 LEU 38 HD23 0.10 0.04 -0.07 -0.04 0.89 0.91 1ihfA1 GLU 39 H -0.02 0.78 0.01 -0.55 8.60 8.83 1ihfA1 GLU 39 HA 0.00 0.00 0.38 -0.75 4.29 3.92 1ihfA1 GLU 39 HB2 -0.00 -0.07 0.12 -0.04 2.09 2.09 1ihfA1 GLU 39 HB3 -0.01 0.02 0.12 -0.04 1.99 2.08 1ihfA1 GLU 39 HG2 -0.01 0.24 0.11 -0.04 2.34 2.63 1ihfA1 GLU 39 HG3 -0.01 -0.02 -0.26 -0.04 2.34 2.01 1ihfA1 ASN 40 H -0.00 0.34 -0.67 -0.55 8.53 7.65 1ihfA1 ASN 40 HD21 0.00 -0.06 0.06 -0.04 7.03 6.98 1ihfA1 ASN 40 HD22 0.00 0.01 0.07 -0.04 7.74 7.78 1ihfA1 ASN 40 HA 0.00 0.07 0.64 -0.75 4.76 4.73 1ihfA1 ASN 40 HB2 -0.00 0.10 0.09 -0.04 2.88 3.02 1ihfA1 ASN 40 HB3 -0.00 0.06 0.15 -0.04 2.79 2.96 1ihfA1 GLY 41 H 0.01 0.46 -0.48 -0.55 8.43 7.87 1ihfA1 GLY 41 HA2 0.02 -0.02 0.27 -0.51 4.01 3.77 1ihfA1 GLY 41 HA3 0.01 -0.01 0.35 -0.51 4.01 3.84 1ihfA1 GLU 42 H 0.01 0.54 -0.30 -0.55 8.60 8.31 1ihfA1 GLU 42 HA 0.02 0.06 0.79 -0.75 4.29 4.40 1ihfA1 GLU 42 HB2 0.01 0.05 0.00 -0.04 2.09 2.10 1ihfA1 GLU 42 HB3 0.01 -0.03 -0.00 -0.04 1.99 1.93 1ihfA1 GLU 42 HG2 0.02 0.18 -0.01 -0.04 2.34 2.49 1ihfA1 GLU 42 HG3 0.02 -0.05 0.07 -0.04 2.34 2.33 1ihfA1 GLN 43 H 0.03 0.10 0.18 -0.55 8.47 8.23 1ihfA1 GLN 43 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 1ihfA1 GLN 43 HE22 0.02 0.01 -0.11 -0.04 7.69 7.56 1ihfA1 GLN 43 HA 0.07 0.18 0.66 -0.75 4.36 4.51 1ihfA1 GLN 43 HB2 0.04 -0.00 0.14 -0.04 2.15 2.29 1ihfA1 GLN 43 HB3 0.04 -0.04 0.15 -0.04 2.02 2.13 1ihfA1 GLN 43 HG2 0.07 -0.06 -0.52 -0.04 2.40 1.85 1ihfA1 GLN 43 HG3 0.07 0.08 -0.07 -0.04 2.39 2.42 1ihfA1 VAL 44 H 0.16 0.62 0.31 -0.55 8.24 8.78 1ihfA1 VAL 44 HA 0.08 0.18 0.96 -0.75 4.13 4.60 1ihfA1 VAL 44 HB 0.28 -0.07 0.24 -0.04 2.12 2.53 1ihfA1 VAL 44 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.89 1ihfA1 VAL 44 HG23 -0.00 0.05 -0.07 -0.04 0.95 0.89 1ihfA1 LYS 45 H 0.10 0.25 0.08 -0.55 8.42 8.30 1ihfA1 LYS 45 HA 0.12 0.14 0.96 -0.75 4.32 4.79 1ihfA1 LYS 45 HB2 0.06 0.02 0.16 -0.04 1.87 2.06 1ihfA1 LYS 45 HB3 0.05 -0.03 -0.03 -0.04 1.79 1.74 1ihfA1 LYS 45 HG2 0.05 0.02 -0.22 -0.04 1.46 1.27 1ihfA1 LYS 45 HG3 0.06 0.05 -0.20 -0.04 1.46 1.32 1ihfA1 LYS 45 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.59 1ihfA1 LYS 45 HD3 0.02 0.03 -0.06 -0.04 1.68 1.63 1ihfA1 LYS 45 HE2 0.03 0.04 -0.00 -0.04 2.99 3.02 1ihfA1 LYS 45 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 1ihfA1 LEU 46 H 0.22 0.64 0.18 -0.55 8.37 8.86 1ihfA1 LEU 46 HA 0.14 0.17 0.89 -0.75 4.35 4.80 1ihfA1 LEU 46 HB2 0.42 -0.09 0.25 -0.04 1.64 2.18 1ihfA1 LEU 46 HB3 0.23 0.06 0.04 -0.04 1.64 1.93 1ihfA1 LEU 46 HG 0.35 0.03 -0.12 -0.04 1.64 1.86 1ihfA1 LEU 46 HD13 0.18 0.00 -0.03 -0.04 0.93 1.04 1ihfA1 LEU 46 HD23 0.11 0.04 -0.20 -0.04 0.89 0.79 1ihfA1 SER 47 H 0.10 0.27 0.07 -0.55 8.46 8.34 1ihfA1 SER 47 HA 0.07 -0.05 0.33 -0.75 4.49 4.09 1ihfA1 SER 47 HB2 0.05 0.05 0.09 -0.04 3.95 4.11 1ihfA1 SER 47 HB3 0.06 0.04 0.11 -0.04 3.93 4.11 1ihfA1 GLY 48 H 0.07 0.07 0.16 -0.55 8.43 8.19 1ihfA1 GLY 48 HA2 0.07 -0.07 0.34 -0.51 4.01 3.84 1ihfA1 GLY 48 HA3 0.10 0.19 0.51 -0.51 4.01 4.30 1ihfA1 PHE 49 H 0.22 0.45 -0.30 -0.55 8.34 8.16 1ihfA1 PHE 49 HA 0.12 0.15 0.83 -0.75 4.62 4.96 1ihfA1 PHE 49 HB2 0.13 0.05 -0.15 -0.04 3.15 3.14 1ihfA1 PHE 49 HB3 0.20 -0.02 0.18 -0.04 3.06 3.37 1ihfA1 PHE 49 HD2 0.23 0.03 -0.00 -0.04 7.28 7.50 1ihfA1 PHE 49 HE2 -0.03 0.01 -0.06 -0.04 7.38 7.26 1ihfA1 PHE 49 HZ -0.02 0.00 -0.05 -0.04 7.32 7.21 1ihfA1 GLY 50 H 0.38 0.40 0.31 -0.55 8.43 8.98 1ihfA1 GLY 50 HA2 -0.18 0.00 0.59 -0.51 4.01 3.91 1ihfA1 GLY 50 HA3 -0.46 0.09 0.34 -0.51 4.01 3.47 1ihfA1 ASN 51 H -0.44 0.67 0.29 -0.55 8.53 8.52 1ihfA1 ASN 51 HD21 -0.02 -0.02 -0.07 -0.04 7.03 6.88 1ihfA1 ASN 51 HD22 -0.04 0.04 -0.05 -0.04 7.74 7.64 1ihfA1 ASN 51 HA 0.08 0.29 1.22 -0.75 4.76 5.59 1ihfA1 ASN 51 HB2 -0.13 -0.00 0.11 -0.04 2.88 2.81 1ihfA1 ASN 51 HB3 -0.00 0.07 -0.11 -0.04 2.79 2.71 1ihfA1 PHE 52 H 0.30 0.77 0.36 -0.55 8.34 9.21 1ihfA1 PHE 52 HA 0.19 0.32 0.98 -0.75 4.62 5.36 1ihfA1 PHE 52 HB2 0.10 -0.06 0.31 -0.04 3.15 3.45 1ihfA1 PHE 52 HB3 0.10 0.04 0.09 -0.04 3.06 3.25 1ihfA1 PHE 52 HD2 0.16 0.06 -0.04 -0.04 7.28 7.41 1ihfA1 PHE 52 HE2 0.11 -0.01 -0.09 -0.04 7.38 7.35 1ihfA1 PHE 52 HZ 0.04 -0.01 -0.09 -0.04 7.32 7.21 1ihfA1 ASP 53 H 0.11 0.67 0.28 -0.55 8.40 8.91 1ihfA1 ASP 53 HA 0.08 0.12 0.94 -0.75 4.63 5.02 1ihfA1 ASP 53 HB2 0.02 -0.02 -0.11 -0.04 2.71 2.56 1ihfA1 ASP 53 HB3 0.02 0.08 -0.05 -0.04 2.70 2.72 1ihfA1 LEU 54 H 0.05 0.16 0.12 -0.55 8.37 8.15 1ihfA1 LEU 54 HA 0.05 0.31 0.82 -0.75 4.35 4.77 1ihfA1 LEU 54 HB2 0.03 -0.01 0.06 -0.04 1.64 1.68 1ihfA1 LEU 54 HB3 0.03 0.02 -0.05 -0.04 1.64 1.59 1ihfA1 LEU 54 HG 0.06 -0.12 -0.28 -0.04 1.64 1.26 1ihfA1 LEU 54 HD13 0.03 0.04 -0.18 -0.04 0.93 0.78 1ihfA1 LEU 54 HD23 0.04 0.01 -0.20 -0.04 0.89 0.70 1ihfA1 ARG 55 H 0.03 0.71 0.33 -0.55 8.46 8.98 1ihfA1 ARG 55 HA 0.02 0.15 0.84 -0.75 4.34 4.59 1ihfA1 ARG 55 HB2 0.02 -0.02 0.01 -0.04 1.90 1.87 1ihfA1 ARG 55 HB3 0.01 0.03 -0.00 -0.04 1.80 1.80 1ihfA1 ARG 55 HG2 0.01 0.06 -0.22 -0.04 1.67 1.48 1ihfA1 ARG 55 HG3 0.02 0.01 -0.26 -0.04 1.67 1.40 1ihfA1 ARG 55 HD2 0.00 -0.02 -0.11 -0.04 3.22 3.05 1ihfA1 ARG 55 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.10 1ihfA1 ASP 56 H 0.01 0.18 0.13 -0.55 8.40 8.17 1ihfA1 ASP 56 HA 0.01 0.17 0.97 -0.75 4.63 5.03 1ihfA1 ASP 56 HB2 0.01 -0.03 0.14 -0.04 2.71 2.79 1ihfA1 ASP 56 HB3 0.01 0.03 -0.03 -0.04 2.70 2.67 1ihfA1 LYS 57 H 0.01 0.82 0.37 -0.55 8.42 9.06 1ihfA1 LYS 57 HA 0.01 0.10 0.94 -0.75 4.32 4.61 1ihfA1 LYS 57 HB2 0.01 -0.00 0.11 -0.04 1.87 1.95 1ihfA1 LYS 57 HB3 0.01 0.07 0.04 -0.04 1.79 1.86 1ihfA1 LYS 57 HG2 0.01 0.03 -0.13 -0.04 1.46 1.34 1ihfA1 LYS 57 HG3 0.01 -0.01 -0.07 -0.04 1.46 1.36 1ihfA1 LYS 57 HD2 0.01 0.07 -0.18 -0.04 1.69 1.55 1ihfA1 LYS 57 HD3 0.01 -0.05 -0.24 -0.04 1.68 1.36 1ihfA1 LYS 57 HE2 0.01 0.04 -0.03 -0.04 2.99 2.96 1ihfA1 LYS 57 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1ihfA1 ASN 58 H 0.00 0.13 0.14 -0.55 8.53 8.26 1ihfA1 ASN 58 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 1ihfA1 ASN 58 HD22 0.00 0.02 0.04 -0.04 7.74 7.76 1ihfA1 ASN 58 HA 0.00 0.02 0.58 -0.75 4.76 4.61 1ihfA1 ASN 58 HB2 0.00 0.03 0.08 -0.04 2.88 2.95 1ihfA1 ASN 58 HB3 0.00 0.03 0.11 -0.04 2.79 2.89 1ihfA1 GLN 59 H 0.00 0.01 0.15 -0.55 8.47 8.09 1ihfA1 GLN 59 HE21 0.00 0.00 -0.03 -0.04 6.97 6.91 1ihfA1 GLN 59 HE22 0.00 -0.07 -0.02 -0.04 7.69 7.56 1ihfA1 GLN 59 HA 0.00 0.29 0.30 -0.75 4.36 4.20 1ihfA1 GLN 59 HB2 0.00 -0.14 0.17 -0.04 2.15 2.15 1ihfA1 GLN 59 HB3 0.00 -0.04 0.09 -0.04 2.02 2.03 1ihfA1 GLN 59 HG2 0.00 0.00 -0.20 -0.04 2.40 2.16 1ihfA1 GLN 59 HG3 0.00 0.28 -0.06 -0.04 2.39 2.58 1ihfA1 ARG 60 H 0.00 0.57 0.29 -0.55 8.46 8.77 1ihfA1 ARG 60 HA 0.00 0.11 0.62 -0.75 4.34 4.32 1ihfA1 ARG 60 HB2 0.00 0.03 0.10 -0.04 1.90 1.99 1ihfA1 ARG 60 HB3 0.00 0.06 -0.09 -0.04 1.80 1.73 1ihfA1 ARG 60 HG2 0.00 0.08 -0.04 -0.04 1.67 1.68 1ihfA1 ARG 60 HG3 0.00 -0.03 -0.10 -0.04 1.67 1.50 1ihfA1 ARG 60 HD2 0.00 0.00 -0.03 -0.04 3.22 3.16 1ihfA1 ARG 60 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 1ihfA1 PRO 61 HA 0.00 -0.01 0.60 -0.51 4.44 4.52 1ihfA1 PRO 61 HB2 0.00 0.06 -0.00 -0.04 2.28 2.30 1ihfA1 PRO 61 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 1ihfA1 PRO 61 HG2 0.00 0.04 0.14 -0.04 2.03 2.16 1ihfA1 PRO 61 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1ihfA1 PRO 61 HD2 0.00 0.11 0.24 -0.04 3.68 3.99 1ihfA1 PRO 61 HD3 0.00 0.11 0.13 -0.04 3.65 3.85 1ihfA1 GLY 62 H 0.00 0.30 0.29 -0.55 8.43 8.47 1ihfA1 GLY 62 HA2 0.00 0.13 0.74 -0.51 4.01 4.37 1ihfA1 GLY 62 HA3 0.00 0.01 0.35 -0.51 4.01 3.86 1ihfA1 ARG 63 H 0.00 0.23 0.17 -0.55 8.46 8.32 1ihfA1 ARG 63 HA 0.00 0.02 0.66 -0.75 4.34 4.27 1ihfA1 ARG 63 HB2 0.00 0.09 -0.33 -0.04 1.90 1.61 1ihfA1 ARG 63 HB3 0.00 0.08 -0.39 -0.04 1.80 1.45 1ihfA1 ARG 63 HG2 0.00 -0.07 -0.17 -0.04 1.67 1.39 1ihfA1 ARG 63 HG3 0.00 -0.01 -0.65 -0.04 1.67 0.96 1ihfA1 ARG 63 HD2 0.00 -0.02 -0.14 -0.04 3.22 3.02 1ihfA1 ARG 63 HD3 0.00 0.05 -0.17 -0.04 3.22 3.07 1ihfA1 ASN 64 H 0.00 0.69 0.10 -0.55 8.53 8.78 1ihfA1 ASN 64 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 1ihfA1 ASN 64 HD22 0.00 0.07 0.04 -0.04 7.74 7.82 1ihfA1 ASN 64 HA 0.00 0.13 0.60 -0.75 4.76 4.74 1ihfA1 ASN 64 HB2 0.00 0.10 0.13 -0.04 2.88 3.07 1ihfA1 ASN 64 HB3 0.00 -0.13 0.25 -0.04 2.79 2.87 1ihfA1 PRO 65 HA 0.00 0.11 0.30 -0.51 4.44 4.34 1ihfA1 PRO 65 HB2 0.00 -0.06 0.09 -0.04 2.28 2.27 1ihfA1 PRO 65 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 1ihfA1 PRO 65 HG2 0.00 0.02 0.10 -0.04 2.03 2.12 1ihfA1 PRO 65 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 1ihfA1 PRO 65 HD2 0.00 -0.00 0.24 -0.04 3.68 3.88 1ihfA1 PRO 65 HD3 0.00 0.45 0.49 -0.04 3.65 4.55 1ihfA1 LYS 66 H 0.00 0.08 -0.13 -0.55 8.42 7.83 1ihfA1 LYS 66 HA 0.00 0.10 0.32 -0.75 4.32 3.99 1ihfA1 LYS 66 HB2 0.00 -0.10 0.07 -0.04 1.87 1.80 1ihfA1 LYS 66 HB3 0.00 0.05 -0.03 -0.04 1.79 1.77 1ihfA1 LYS 66 HG2 0.00 -0.04 0.05 -0.04 1.46 1.44 1ihfA1 LYS 66 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1ihfA1 LYS 66 HD2 0.00 0.02 0.01 -0.04 1.69 1.67 1ihfA1 LYS 66 HD3 0.00 0.03 0.01 -0.04 1.68 1.67 1ihfA1 LYS 66 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 1ihfA1 LYS 66 HE3 0.00 -0.00 0.01 -0.04 2.99 2.95 1ihfA1 THR 67 H 0.00 -0.03 -0.22 -0.55 8.28 7.48 1ihfA1 THR 67 HA 0.00 0.18 0.67 -0.75 4.39 4.48 1ihfA1 THR 67 HB 0.00 0.04 0.02 -0.04 4.32 4.34 1ihfA1 THR 67 HG23 0.00 -0.00 -0.00 -0.04 1.22 1.18 1ihfA1 GLY 68 H 0.00 0.51 0.05 -0.55 8.43 8.44 1ihfA1 GLY 68 HA2 0.00 0.07 0.20 -0.51 4.01 3.77 1ihfA1 GLY 68 HA3 0.00 0.20 0.84 -0.51 4.01 4.54 1ihfA1 GLU 69 H 0.00 -0.01 0.02 -0.55 8.60 8.06 1ihfA1 GLU 69 HA 0.00 0.05 0.36 -0.75 4.29 3.95 1ihfA1 GLU 69 HB2 0.00 -0.10 0.16 -0.04 2.09 2.11 1ihfA1 GLU 69 HB3 0.00 0.11 -0.04 -0.04 1.99 2.02 1ihfA1 GLU 69 HG2 0.00 0.06 0.01 -0.04 2.34 2.37 1ihfA1 GLU 69 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 1ihfA1 ASP 70 H 0.00 0.10 0.25 -0.55 8.40 8.20 1ihfA1 ASP 70 HA 0.00 0.15 0.63 -0.75 4.63 4.65 1ihfA1 ASP 70 HB2 0.00 -0.07 0.21 -0.04 2.71 2.81 1ihfA1 ASP 70 HB3 0.00 0.01 0.04 -0.04 2.70 2.71 1ihfA1 ILE 71 H 0.00 0.50 0.22 -0.55 8.25 8.43 1ihfA1 ILE 71 HA 0.00 0.17 0.81 -0.75 4.18 4.40 1ihfA1 ILE 71 HB 0.00 -0.08 -0.17 -0.04 1.89 1.61 1ihfA1 ILE 71 HG12 0.00 0.03 -0.20 -0.04 1.49 1.28 1ihfA1 ILE 71 HG13 0.00 0.19 -0.44 -0.04 1.21 0.91 1ihfA1 ILE 71 HG23 0.00 0.04 -0.07 -0.04 0.93 0.86 1ihfA1 ILE 71 HD13 0.00 -0.04 -0.09 -0.04 0.88 0.72 1ihfA1 PRO 72 HA 0.00 0.08 0.71 -0.51 4.44 4.72 1ihfA1 PRO 72 HB2 0.00 0.05 -0.14 -0.04 2.28 2.15 1ihfA1 PRO 72 HB3 0.00 0.01 -0.03 -0.04 2.02 1.96 1ihfA1 PRO 72 HG2 0.00 0.00 0.04 -0.04 2.03 2.03 1ihfA1 PRO 72 HG3 0.00 0.03 0.02 -0.04 2.03 2.04 1ihfA1 PRO 72 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 1ihfA1 PRO 72 HD3 0.00 0.15 0.07 -0.04 3.65 3.83 1ihfA1 ILE 73 H 0.00 0.75 0.29 -0.55 8.25 8.74 1ihfA1 ILE 73 HA 0.00 0.05 0.69 -0.75 4.18 4.16 1ihfA1 ILE 73 HB 0.00 0.03 0.18 -0.04 1.89 2.06 1ihfA1 ILE 73 HG12 0.00 -0.02 -0.00 -0.04 1.49 1.43 1ihfA1 ILE 73 HG13 0.00 -0.03 -0.07 -0.04 1.21 1.07 1ihfA1 ILE 73 HG23 0.01 0.03 -0.06 -0.04 0.93 0.87 1ihfA1 ILE 73 HD13 0.00 0.00 -0.05 -0.04 0.88 0.79 1ihfA1 THR 74 H 0.00 0.15 0.05 -0.55 8.28 7.93 1ihfA1 THR 74 HA 0.00 -0.02 0.47 -0.75 4.39 4.09 1ihfA1 THR 74 HB 0.00 0.13 0.03 -0.04 4.32 4.45 1ihfA1 THR 74 HG23 0.00 0.00 0.02 -0.04 1.22 1.21 1ihfA1 ALA 75 H 0.00 0.01 0.15 -0.55 8.40 8.01 1ihfA1 ALA 75 HA 0.01 0.24 0.27 -0.75 4.34 4.10 1ihfA1 ALA 75 HB3 0.00 -0.04 0.13 -0.04 1.41 1.46 1ihfA1 ARG 76 H 0.01 0.62 0.31 -0.55 8.46 8.84 1ihfA1 ARG 76 HA 0.01 0.05 0.56 -0.75 4.34 4.21 1ihfA1 ARG 76 HB2 0.01 -0.00 -0.02 -0.04 1.90 1.85 1ihfA1 ARG 76 HB3 0.01 0.13 -0.33 -0.04 1.80 1.57 1ihfA1 ARG 76 HG2 0.01 0.05 -0.08 -0.04 1.67 1.60 1ihfA1 ARG 76 HG3 0.01 -0.06 -0.28 -0.04 1.67 1.30 1ihfA1 ARG 76 HD2 0.01 -0.04 -0.11 -0.04 3.22 3.05 1ihfA1 ARG 76 HD3 0.01 -0.03 -0.12 -0.04 3.22 3.03 1ihfA1 ARG 77 H 0.01 0.18 0.15 -0.55 8.46 8.25 1ihfA1 ARG 77 HA 0.01 0.22 1.09 -0.75 4.34 4.91 1ihfA1 ARG 77 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 1ihfA1 ARG 77 HB3 0.01 -0.02 0.17 -0.04 1.80 1.92 1ihfA1 ARG 77 HG2 0.02 -0.01 -0.32 -0.04 1.67 1.32 1ihfA1 ARG 77 HG3 0.02 0.03 -0.11 -0.04 1.67 1.57 1ihfA1 ARG 77 HD2 0.01 0.00 -0.03 -0.04 3.22 3.17 1ihfA1 ARG 77 HD3 0.02 0.04 -0.08 -0.04 3.22 3.16 1ihfA1 VAL 78 H 0.02 0.67 0.33 -0.55 8.24 8.72 1ihfA1 VAL 78 HA 0.03 0.18 0.99 -0.75 4.13 4.57 1ihfA1 VAL 78 HB 0.03 0.05 0.03 -0.04 2.12 2.20 1ihfA1 VAL 78 HG13 0.02 -0.00 -0.21 -0.04 0.97 0.74 1ihfA1 VAL 78 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 1ihfA1 VAL 79 H 0.05 0.14 0.16 -0.55 8.24 8.04 1ihfA1 VAL 79 HA 0.09 0.23 0.83 -0.75 4.13 4.52 1ihfA1 VAL 79 HB 0.09 -0.04 0.13 -0.04 2.12 2.26 1ihfA1 VAL 79 HG13 0.21 -0.01 -0.17 -0.04 0.97 0.96 1ihfA1 VAL 79 HG23 0.05 0.01 -0.10 -0.04 0.95 0.87 1ihfA1 THR 80 H 0.10 0.83 0.36 -0.55 8.28 9.03 1ihfA1 THR 80 HA 0.10 0.18 0.92 -0.75 4.39 4.84 1ihfA1 THR 80 HB 0.03 0.01 0.04 -0.04 4.32 4.36 1ihfA1 THR 80 HG23 0.03 0.01 -0.21 -0.04 1.22 1.01 1ihfA1 PHE 81 H 0.12 0.21 0.17 -0.55 8.34 8.29 1ihfA1 PHE 81 HA -0.29 0.33 1.07 -0.75 4.62 4.97 1ihfA1 PHE 81 HB2 -0.19 0.00 -0.08 -0.04 3.15 2.84 1ihfA1 PHE 81 HB3 -0.11 -0.01 0.09 -0.04 3.06 2.99 1ihfA1 PHE 81 HD2 -0.83 0.04 -0.21 -0.04 7.28 6.24 1ihfA1 PHE 81 HE2 -0.33 -0.02 -0.21 -0.04 7.38 6.78 1ihfA1 PHE 81 HZ -0.94 -0.01 -0.29 -0.04 7.32 6.03 1ihfA1 ARG 82 H -0.62 0.77 0.24 -0.55 8.46 8.30 1ihfA1 ARG 82 HA -0.36 0.22 0.90 -0.75 4.34 4.36 1ihfA1 ARG 82 HB2 -0.27 -0.11 0.21 -0.04 1.90 1.69 1ihfA1 ARG 82 HB3 -0.22 0.04 0.07 -0.04 1.80 1.65 1ihfA1 ARG 82 HG2 -0.14 -0.03 -0.31 -0.04 1.67 1.15 1ihfA1 ARG 82 HG3 -0.11 -0.02 -0.07 -0.04 1.67 1.42 1ihfA1 ARG 82 HD2 -0.12 0.15 -0.08 -0.04 3.22 3.13 1ihfA1 ARG 82 HD3 -0.07 -0.02 -0.11 -0.04 3.22 2.98 1ihfA1 PRO 83 HA -0.79 0.04 0.65 -0.51 4.44 3.82 1ihfA1 PRO 83 HB2 -0.18 0.04 0.01 -0.04 2.28 2.10 1ihfA1 PRO 83 HB3 -0.12 0.02 0.06 -0.04 2.02 1.94 1ihfA1 PRO 83 HG2 -0.19 0.01 0.10 -0.04 2.03 1.92 1ihfA1 PRO 83 HG3 -0.11 0.07 0.05 -0.04 2.03 2.00 1ihfA1 PRO 83 HD2 -0.30 0.13 0.25 -0.04 3.68 3.72 1ihfA1 PRO 83 HD3 -0.43 0.16 -0.08 -0.04 3.65 3.26 1ihfA1 GLY 84 H -0.23 0.59 0.43 -0.55 8.43 8.66 1ihfA1 GLY 84 HA2 -0.13 0.16 0.55 -0.51 4.01 4.08 1ihfA1 GLY 84 HA3 -0.09 -0.06 0.30 -0.51 4.01 3.65 1ihfA1 GLN 85 H -0.05 0.16 0.14 -0.55 8.47 8.18 1ihfA1 GLN 85 HE21 -0.05 0.05 -0.03 -0.04 6.97 6.90 1ihfA1 GLN 85 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 1ihfA1 GLN 85 HA -0.05 0.14 0.31 -0.75 4.36 4.01 1ihfA1 GLN 85 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.15 1ihfA1 GLN 85 HB3 -0.02 0.06 0.04 -0.04 2.02 2.06 1ihfA1 GLN 85 HG2 -0.04 -0.04 0.10 -0.04 2.40 2.38 1ihfA1 GLN 85 HG3 -0.03 0.04 0.04 -0.04 2.39 2.41 1ihfA1 LYS 86 H -0.02 0.02 -0.15 -0.55 8.42 7.72 1ihfA1 LYS 86 HA 0.00 0.11 0.42 -0.75 4.32 4.09 1ihfA1 LYS 86 HB2 0.01 -0.03 0.10 -0.04 1.87 1.92 1ihfA1 LYS 86 HB3 0.02 -0.04 0.08 -0.04 1.79 1.81 1ihfA1 LYS 86 HG2 0.03 0.09 -0.10 -0.04 1.46 1.44 1ihfA1 LYS 86 HG3 0.02 0.01 0.06 -0.04 1.46 1.50 1ihfA1 LYS 86 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 1ihfA1 LYS 86 HD3 0.05 -0.04 0.07 -0.04 1.68 1.72 1ihfA1 LYS 86 HE2 0.04 0.00 0.00 -0.04 2.99 3.00 1ihfA1 LYS 86 HE3 0.04 0.05 0.00 -0.04 2.99 3.05 1ihfA1 LEU 87 H -0.02 0.03 -0.25 -0.55 8.37 7.58 1ihfA1 LEU 87 HA 0.01 0.07 0.35 -0.75 4.35 4.03 1ihfA1 LEU 87 HB2 -0.07 0.07 0.14 -0.04 1.64 1.75 1ihfA1 LEU 87 HB3 -0.11 0.01 0.14 -0.04 1.64 1.65 1ihfA1 LEU 87 HG -0.07 -0.00 -0.17 -0.04 1.64 1.35 1ihfA1 LEU 87 HD13 0.03 0.00 0.05 -0.04 0.93 0.97 1ihfA1 LEU 87 HD23 -0.46 -0.03 -0.01 -0.04 0.89 0.35 1ihfA1 LYS 88 H -0.06 0.60 -0.14 -0.55 8.42 8.27 1ihfA1 LYS 88 HA -0.03 0.00 0.29 -0.75 4.32 3.82 1ihfA1 LYS 88 HB2 -0.05 0.02 0.06 -0.04 1.87 1.87 1ihfA1 LYS 88 HB3 -0.04 -0.02 -0.06 -0.04 1.79 1.64 1ihfA1 LYS 88 HG2 -0.06 -0.03 -0.02 -0.04 1.46 1.31 1ihfA1 LYS 88 HG3 -0.09 0.04 -0.15 -0.04 1.46 1.21 1ihfA1 LYS 88 HD2 -0.07 -0.07 -0.23 -0.04 1.69 1.28 1ihfA1 LYS 88 HD3 -0.05 -0.03 -0.06 -0.04 1.68 1.49 1ihfA1 LYS 88 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.82 1ihfA1 LYS 88 HE3 -0.12 0.18 -0.03 -0.04 2.99 2.98 1ihfA1 SER 89 H -0.02 0.54 -0.22 -0.55 8.46 8.22 1ihfA1 SER 89 HA -0.01 0.01 0.44 -0.75 4.49 4.18 1ihfA1 SER 89 HB2 -0.00 0.07 0.15 -0.04 3.95 4.12 1ihfA1 SER 89 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.89 1ihfA1 ARG 90 H 0.00 0.44 -0.05 -0.55 8.46 8.30 1ihfA1 ARG 90 HA 0.01 -0.00 0.37 -0.75 4.34 3.96 1ihfA1 ARG 90 HB2 0.02 0.12 0.18 -0.04 1.90 2.18 1ihfA1 ARG 90 HB3 0.02 -0.06 0.07 -0.04 1.80 1.79 1ihfA1 ARG 90 HG2 0.02 -0.06 0.06 -0.04 1.67 1.64 1ihfA1 ARG 90 HG3 0.02 0.27 0.15 -0.04 1.67 2.06 1ihfA1 ARG 90 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.14 1ihfA1 ARG 90 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.18 1ihfA1 VAL 91 H -0.00 0.47 -0.30 -0.55 8.24 7.86 1ihfA1 VAL 91 HA 0.01 0.09 0.60 -0.75 4.13 4.08 1ihfA1 VAL 91 HB -0.01 0.07 0.04 -0.04 2.12 2.18 1ihfA1 VAL 91 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 1ihfA1 VAL 91 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.85 1ihfA1 GLU 92 H -0.01 0.66 0.06 -0.55 8.60 8.77 1ihfA1 GLU 92 HA -0.01 -0.02 0.28 -0.75 4.29 3.79 1ihfA1 GLU 92 HB2 -0.01 -0.06 0.09 -0.04 2.09 2.07 1ihfA1 GLU 92 HB3 -0.01 0.05 0.15 -0.04 1.99 2.14 1ihfA1 GLU 92 HG2 -0.00 0.35 0.18 -0.04 2.34 2.82 1ihfA1 GLU 92 HG3 -0.00 -0.02 -0.06 -0.04 2.34 2.21 1ihfA1 ASN 93 H 0.00 0.18 -0.38 -0.55 8.53 7.78 1ihfA1 ASN 93 HD21 -0.00 -0.05 -0.05 -0.04 7.03 6.89 1ihfA1 ASN 93 HD22 -0.00 0.07 0.01 -0.04 7.74 7.77 1ihfA1 ASN 93 HA 0.00 0.19 0.80 -0.75 4.76 4.99 1ihfA1 ASN 93 HB2 0.00 0.02 0.05 -0.04 2.88 2.91 1ihfA1 ASN 93 HB3 0.00 -0.03 0.18 -0.04 2.79 2.90 1ihfA1 ALA 94 H 0.00 0.65 -0.15 -0.55 8.40 8.36 1ihfA1 ALA 94 HA 0.01 0.02 0.44 -0.75 4.34 4.05 1ihfA1 ALA 94 HB3 0.01 -0.03 0.06 -0.04 1.41 1.41 1ihfA1 SER 95 H 0.01 0.16 0.05 -0.55 8.46 8.13 1ihfA1 SER 95 HA 0.00 0.18 0.75 -0.75 4.49 4.67 1ihfA1 SER 95 HB2 0.00 0.09 -0.12 -0.04 3.95 3.88 1ihfA1 SER 95 HB3 0.00 -0.08 0.09 -0.04 3.93 3.91 1ihfA1 PRO 96 HA 0.01 -0.06 0.42 -0.51 4.44 4.30 1ihfA1 PRO 96 HB2 0.00 0.01 0.10 -0.04 2.28 2.35 1ihfA1 PRO 96 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1ihfA1 PRO 96 HG2 0.00 0.03 0.06 -0.04 2.03 2.09 1ihfA1 PRO 96 HG3 0.01 0.03 0.04 -0.04 2.03 2.06 1ihfA1 PRO 96 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 1ihfA1 PRO 96 HD3 0.00 0.22 0.02 -0.04 3.65 3.86 1ihfA1 LYS 97 H 0.01 0.04 0.14 -0.55 8.42 8.06 1ihfA1 LYS 97 HA 0.00 0.18 0.36 -0.75 4.32 4.12