============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 8 0.900 -3.667 -1.442 -7.461 -99.200 -91.000 TYR 13 0.840 -0.671 10.512 -1.613 -99.200 -91.000 PHE 21 1.000 2.134 4.866 3.984 -99.200 -91.000 PHE 23 1.000 -2.068 -1.065 2.593 -99.200 -91.000 TYR 35 0.840 -0.807 -13.191 1.650 -99.200 -91.000 TYR 53 0.840 -8.865 -11.714 0.179 -99.200 -91.000 HIS 61 0.900 11.300 2.429 -7.342 -99.200 -91.000 PHE 67 1.000 11.283 -8.231 1.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m5zA16 SER 16 HA -0.01 -0.02 0.20 -0.75 4.49 3.91 1m5zA16 SER 16 HB2 -0.00 -0.09 0.04 -0.04 3.95 3.86 1m5zA16 SER 16 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.94 1m5zA16 PRO 17 HA -0.01 -0.00 0.41 -0.51 4.44 4.33 1m5zA16 PRO 17 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 1m5zA16 PRO 17 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.03 1m5zA16 PRO 17 HG2 -0.01 0.28 -0.03 -0.04 2.03 2.24 1m5zA16 PRO 17 HG3 -0.00 -0.04 0.05 -0.04 2.03 2.00 1m5zA16 PRO 17 HD2 -0.00 0.06 0.14 -0.04 3.68 3.83 1m5zA16 PRO 17 HD3 -0.00 0.10 0.12 -0.04 3.65 3.83 1m5zA16 THR 18 H -0.01 0.02 0.13 -0.55 8.28 7.88 1m5zA16 THR 18 HA -0.02 0.05 0.34 -0.75 4.39 4.00 1m5zA16 THR 18 HB -0.01 -0.02 0.17 -0.04 4.32 4.42 1m5zA16 THR 18 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.06 1m5zA16 PRO 19 HA -0.02 -0.04 0.43 -0.51 4.44 4.30 1m5zA16 PRO 19 HB2 -0.01 0.12 -0.04 -0.04 2.28 2.31 1m5zA16 PRO 19 HB3 -0.01 -0.04 0.07 -0.04 2.02 1.99 1m5zA16 PRO 19 HG2 -0.01 0.10 0.02 -0.04 2.03 2.10 1m5zA16 PRO 19 HG3 -0.01 -0.01 0.04 -0.04 2.03 2.01 1m5zA16 PRO 19 HD2 -0.01 -0.05 0.01 -0.04 3.68 3.59 1m5zA16 PRO 19 HD3 -0.01 0.06 0.12 -0.04 3.65 3.78 1m5zA16 VAL 20 H -0.02 0.01 0.09 -0.55 8.24 7.76 1m5zA16 VAL 20 HA -0.01 0.07 0.08 -0.75 4.13 3.53 1m5zA16 VAL 20 HB 0.01 -0.12 -0.49 -0.04 2.12 1.47 1m5zA16 VAL 20 HG13 -0.03 0.05 -0.01 -0.04 0.97 0.94 1m5zA16 VAL 20 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1m5zA16 GLU 21 H 0.01 0.29 -0.28 -0.55 8.60 8.08 1m5zA16 GLU 21 HA 0.01 0.13 0.95 -0.75 4.29 4.63 1m5zA16 GLU 21 HB2 0.01 0.10 0.19 -0.04 2.09 2.35 1m5zA16 GLU 21 HB3 0.02 0.06 0.04 -0.04 1.99 2.06 1m5zA16 GLU 21 HG2 0.00 0.12 -0.08 -0.04 2.34 2.34 1m5zA16 GLU 21 HG3 0.00 0.01 -0.03 -0.04 2.34 2.29 1m5zA16 LEU 22 H 0.01 0.11 0.11 -0.55 8.37 8.06 1m5zA16 LEU 22 HA 0.02 0.26 0.59 -0.75 4.35 4.46 1m5zA16 LEU 22 HB2 0.01 -0.02 0.12 -0.04 1.64 1.71 1m5zA16 LEU 22 HB3 0.00 -0.03 -0.04 -0.04 1.64 1.53 1m5zA16 LEU 22 HG 0.00 -0.02 -0.03 -0.04 1.64 1.55 1m5zA16 LEU 22 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1m5zA16 LEU 22 HD23 -0.02 -0.02 -0.22 -0.04 0.89 0.60 1m5zA16 HIS 23 H -0.01 0.55 0.27 -0.55 8.41 8.68 1m5zA16 HIS 23 HA -0.02 0.04 0.63 -0.75 4.63 4.53 1m5zA16 HIS 23 HB2 -0.02 0.07 0.06 -0.04 3.26 3.33 1m5zA16 HIS 23 HB3 -0.02 0.04 -0.17 -0.04 3.20 3.00 1m5zA16 HIS 23 HD2 -0.05 -0.06 -0.08 -0.04 6.97 6.73 1m5zA16 HIS 23 HE1 -0.04 0.02 -0.26 -0.04 7.75 7.43 1m5zA16 LYS 24 H 0.05 0.15 0.12 -0.55 8.42 8.19 1m5zA16 LYS 24 HA -0.17 0.08 0.75 -0.75 4.32 4.22 1m5zA16 LYS 24 HB2 -0.05 0.03 -0.02 -0.04 1.87 1.79 1m5zA16 LYS 24 HB3 -0.04 -0.05 0.08 -0.04 1.79 1.74 1m5zA16 LYS 24 HG2 0.07 -0.01 0.21 -0.04 1.46 1.69 1m5zA16 LYS 24 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 1m5zA16 LYS 24 HD2 0.02 0.02 0.03 -0.04 1.69 1.71 1m5zA16 LYS 24 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.64 1m5zA16 LYS 24 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 1m5zA16 LYS 24 HE3 0.05 0.03 0.08 -0.04 2.99 3.12 1m5zA16 VAL 25 H -0.25 0.77 0.54 -0.55 8.24 8.75 1m5zA16 VAL 25 HA -0.00 0.21 0.95 -0.75 4.13 4.53 1m5zA16 VAL 25 HB -0.16 -0.05 -0.07 -0.04 2.12 1.81 1m5zA16 VAL 25 HG13 0.10 0.01 -0.11 -0.04 0.97 0.92 1m5zA16 VAL 25 HG23 -0.72 0.01 -0.11 -0.04 0.95 0.08 1m5zA16 THR 26 H 0.01 0.25 0.10 -0.55 8.28 8.09 1m5zA16 THR 26 HA -0.11 0.34 0.98 -0.75 4.39 4.85 1m5zA16 THR 26 HB -0.02 0.02 0.12 -0.04 4.32 4.40 1m5zA16 THR 26 HG23 -0.19 0.01 -0.14 -0.04 1.22 0.86 1m5zA16 LEU 27 H -0.09 0.56 0.21 -0.55 8.37 8.51 1m5zA16 LEU 27 HA 0.25 0.21 0.85 -0.75 4.35 4.91 1m5zA16 LEU 27 HB2 0.17 0.02 0.00 -0.04 1.64 1.79 1m5zA16 LEU 27 HB3 0.45 -0.04 0.10 -0.04 1.64 2.12 1m5zA16 LEU 27 HG 0.12 0.02 -0.26 -0.04 1.64 1.48 1m5zA16 LEU 27 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.79 1m5zA16 LEU 27 HD23 0.35 0.00 -0.25 -0.04 0.89 0.95 1m5zA16 TYR 28 H 0.52 0.11 0.20 -0.55 8.29 8.57 1m5zA16 TYR 28 HA 0.26 0.34 1.06 -0.75 4.56 5.46 1m5zA16 TYR 28 HB2 0.06 -0.09 0.05 -0.04 3.06 3.04 1m5zA16 TYR 28 HB3 0.05 0.11 0.18 -0.04 2.98 3.28 1m5zA16 TYR 28 HD2 0.08 -0.05 -0.00 -0.04 7.15 7.13 1m5zA16 TYR 28 HE2 0.04 0.04 -0.03 -0.04 6.85 6.87 1m5zA16 LYS 29 H 0.10 0.60 0.22 -0.55 8.42 8.79 1m5zA16 LYS 29 HA -0.64 0.16 0.91 -0.75 4.32 3.99 1m5zA16 LYS 29 HB2 -0.29 0.19 -0.02 -0.04 1.87 1.71 1m5zA16 LYS 29 HB3 -0.14 -0.13 -0.10 -0.04 1.79 1.37 1m5zA16 LYS 29 HG2 -0.50 -0.05 0.14 -0.04 1.46 1.00 1m5zA16 LYS 29 HG3 -1.07 -0.00 -0.07 -0.04 1.46 0.27 1m5zA16 LYS 29 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.61 1m5zA16 LYS 29 HD3 -0.09 -0.15 -0.18 -0.04 1.68 1.22 1m5zA16 LYS 29 HE2 -0.14 0.22 0.07 -0.04 2.99 3.11 1m5zA16 LYS 29 HE3 -0.12 0.04 0.10 -0.04 2.99 2.97 1m5zA16 ASP 30 H -0.23 0.37 0.18 -0.55 8.40 8.18 1m5zA16 ASP 30 HA -0.05 0.17 0.92 -0.75 4.63 4.93 1m5zA16 ASP 30 HB2 -0.07 0.05 -0.12 -0.04 2.71 2.52 1m5zA16 ASP 30 HB3 -0.06 -0.08 -0.14 -0.04 2.70 2.37 1m5zA16 SER 31 H -0.03 0.19 0.13 -0.55 8.46 8.20 1m5zA16 SER 31 HA -0.03 0.13 0.37 -0.75 4.49 4.20 1m5zA16 SER 31 HB2 -0.01 0.03 0.13 -0.04 3.95 4.05 1m5zA16 SER 31 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.92 1m5zA16 GLY 32 H -0.03 0.02 -0.40 -0.55 8.43 7.47 1m5zA16 GLY 32 HA2 -0.03 0.21 0.76 -0.51 4.01 4.44 1m5zA16 GLY 32 HA3 -0.02 -0.01 0.31 -0.51 4.01 3.78 1m5zA16 MET 33 H -0.06 0.52 -0.55 -0.55 8.47 7.83 1m5zA16 MET 33 HA -0.05 -0.01 0.62 -0.75 4.52 4.33 1m5zA16 MET 33 HB2 -0.10 -0.03 0.05 -0.04 2.15 2.02 1m5zA16 MET 33 HB3 -0.09 -0.03 0.01 -0.04 2.03 1.88 1m5zA16 MET 33 HG2 -0.04 -0.01 -0.57 -0.04 2.63 1.97 1m5zA16 MET 33 HG3 -0.04 -0.04 -0.08 -0.04 2.56 2.35 1m5zA16 MET 33 HE3 -0.01 -0.03 -0.00 -0.04 2.10 2.01 1m5zA16 GLU 34 H -0.04 0.09 0.11 -0.55 8.60 8.22 1m5zA16 GLU 34 HA -0.05 0.19 0.54 -0.75 4.29 4.22 1m5zA16 GLU 34 HB2 -0.03 -0.07 0.07 -0.04 2.09 2.02 1m5zA16 GLU 34 HB3 -0.02 0.04 0.08 -0.04 1.99 2.05 1m5zA16 GLU 34 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 1m5zA16 GLU 34 HG3 -0.03 -0.06 0.02 -0.04 2.34 2.24 1m5zA16 ASP 35 H -0.05 -0.08 -0.10 -0.55 8.40 7.62 1m5zA16 ASP 35 HA -0.03 0.22 0.56 -0.75 4.63 4.63 1m5zA16 ASP 35 HB2 -0.03 0.02 0.06 -0.04 2.71 2.73 1m5zA16 ASP 35 HB3 -0.03 -0.15 -0.01 -0.04 2.70 2.47 1m5zA16 PHE 36 H -0.02 0.11 0.07 -0.55 8.34 7.96 1m5zA16 PHE 36 HA 0.00 0.36 0.86 -0.75 4.62 5.09 1m5zA16 PHE 36 HB2 -0.21 0.00 -0.02 -0.04 3.15 2.88 1m5zA16 PHE 36 HB3 -0.06 -0.04 0.12 -0.04 3.06 3.04 1m5zA16 PHE 36 HD2 0.02 -0.10 -0.21 -0.04 7.28 6.95 1m5zA16 PHE 36 HE2 0.00 -0.01 -0.54 -0.04 7.38 6.80 1m5zA16 PHE 36 HZ -0.01 0.12 -0.63 -0.04 7.32 6.76 1m5zA16 GLY 37 H 0.04 0.11 -0.19 -0.55 8.43 7.85 1m5zA16 GLY 37 HA2 0.09 0.05 0.33 -0.51 4.01 3.98 1m5zA16 GLY 37 HA3 0.20 -0.08 0.61 -0.51 4.01 4.23 1m5zA16 PHE 38 H -0.00 0.02 -0.26 -0.55 8.34 7.55 1m5zA16 PHE 38 HA 0.03 0.04 0.67 -0.75 4.62 4.61 1m5zA16 PHE 38 HB2 0.02 0.15 0.06 -0.04 3.15 3.34 1m5zA16 PHE 38 HB3 0.05 0.06 -0.19 -0.04 3.06 2.93 1m5zA16 PHE 38 HD2 0.06 0.03 -0.30 -0.04 7.28 7.03 1m5zA16 PHE 38 HE2 -0.01 0.02 -0.14 -0.04 7.38 7.21 1m5zA16 PHE 38 HZ -0.07 0.02 -0.13 -0.04 7.32 7.11 1m5zA16 SER 39 H 0.09 0.40 0.23 -0.55 8.46 8.63 1m5zA16 SER 39 HA -0.12 0.14 0.80 -0.75 4.49 4.56 1m5zA16 SER 39 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 1m5zA16 SER 39 HB3 0.02 -0.02 -0.03 -0.04 3.93 3.86 1m5zA16 VAL 40 H -0.04 0.21 0.21 -0.55 8.24 8.06 1m5zA16 VAL 40 HA 0.09 0.01 1.18 -0.75 4.13 4.65 1m5zA16 VAL 40 HB 0.04 0.10 -0.16 -0.04 2.12 2.06 1m5zA16 VAL 40 HG13 0.19 -0.01 -0.48 -0.04 0.97 0.62 1m5zA16 VAL 40 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.79 1m5zA16 ALA 41 H 0.02 0.78 0.34 -0.55 8.40 9.00 1m5zA16 ALA 41 HA -0.02 0.16 0.92 -0.75 4.34 4.64 1m5zA16 ALA 41 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 1m5zA16 ASP 42 H -0.06 0.11 0.21 -0.55 8.40 8.12 1m5zA16 ASP 42 HA -0.16 0.28 0.96 -0.75 4.63 4.97 1m5zA16 ASP 42 HB2 -0.05 -0.04 0.17 -0.04 2.71 2.75 1m5zA16 ASP 42 HB3 -0.04 0.05 0.01 -0.04 2.70 2.68 1m5zA16 GLY 43 H -0.11 0.30 0.33 -0.55 8.43 8.40 1m5zA16 GLY 43 HA2 -0.02 0.17 0.74 -0.51 4.01 4.39 1m5zA16 GLY 43 HA3 -0.01 -0.09 0.29 -0.51 4.01 3.69 1m5zA16 LEU 44 H 0.08 0.31 0.13 -0.55 8.37 8.34 1m5zA16 LEU 44 HA 0.02 0.19 0.72 -0.75 4.35 4.53 1m5zA16 LEU 44 HB2 0.05 0.03 0.09 -0.04 1.64 1.77 1m5zA16 LEU 44 HB3 0.03 0.06 0.13 -0.04 1.64 1.82 1m5zA16 LEU 44 HG 0.01 -0.02 -0.07 -0.04 1.64 1.52 1m5zA16 LEU 44 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 1m5zA16 LEU 44 HD23 0.02 0.01 0.05 -0.04 0.89 0.92 1m5zA16 LEU 45 H 0.09 -0.17 -0.24 -0.55 8.37 7.50 1m5zA16 LEU 45 HA 0.04 0.22 0.64 -0.75 4.35 4.48 1m5zA16 LEU 45 HB2 0.06 -0.08 -0.23 -0.04 1.64 1.34 1m5zA16 LEU 45 HB3 0.04 0.05 -0.03 -0.04 1.64 1.66 1m5zA16 LEU 45 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 1m5zA16 LEU 45 HD13 0.02 -0.00 0.11 -0.04 0.93 1.02 1m5zA16 LEU 45 HD23 0.03 -0.00 0.04 -0.04 0.89 0.91 1m5zA16 GLU 46 H 0.09 -0.20 -0.08 -0.55 8.60 7.87 1m5zA16 GLU 46 HA 0.05 0.19 0.48 -0.75 4.29 4.26 1m5zA16 GLU 46 HB2 0.09 0.08 0.13 -0.04 2.09 2.35 1m5zA16 GLU 46 HB3 0.05 0.14 0.01 -0.04 1.99 2.15 1m5zA16 GLU 46 HG2 0.23 -0.25 -0.18 -0.04 2.34 2.09 1m5zA16 GLU 46 HG3 0.19 0.08 -0.13 -0.04 2.34 2.43 1m5zA16 LYS 47 H 0.05 0.03 -0.02 -0.55 8.42 7.93 1m5zA16 LYS 47 HA 0.02 0.03 0.46 -0.75 4.32 4.08 1m5zA16 LYS 47 HB2 0.04 -0.05 -0.13 -0.04 1.87 1.69 1m5zA16 LYS 47 HB3 0.04 0.12 0.15 -0.04 1.79 2.06 1m5zA16 LYS 47 HG2 0.02 -0.02 0.08 -0.04 1.46 1.49 1m5zA16 LYS 47 HG3 0.01 -0.00 0.01 -0.04 1.46 1.44 1m5zA16 LYS 47 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.67 1m5zA16 LYS 47 HD3 0.01 0.07 -0.04 -0.04 1.68 1.67 1m5zA16 LYS 47 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1m5zA16 LYS 47 HE3 -0.02 -0.06 0.01 -0.04 2.99 2.88 1m5zA16 GLY 48 H -0.01 -0.09 0.21 -0.55 8.43 7.99 1m5zA16 GLY 48 HA2 0.05 0.28 0.40 -0.51 4.01 4.24 1m5zA16 GLY 48 HA3 0.09 0.12 0.43 -0.51 4.01 4.14 1m5zA16 VAL 49 H -0.03 0.41 0.19 -0.55 8.24 8.26 1m5zA16 VAL 49 HA -0.49 0.18 0.75 -0.75 4.13 3.82 1m5zA16 VAL 49 HB -0.01 0.06 -0.09 -0.04 2.12 2.04 1m5zA16 VAL 49 HG13 -0.04 -0.04 -0.14 -0.04 0.97 0.70 1m5zA16 VAL 49 HG23 -0.04 0.05 -0.57 -0.04 0.95 0.34 1m5zA16 TYR 50 H -0.37 0.35 0.14 -0.55 8.29 7.85 1m5zA16 TYR 50 HA 0.07 0.24 0.65 -0.75 4.56 4.77 1m5zA16 TYR 50 HB2 0.11 -0.01 -0.19 -0.04 3.06 2.93 1m5zA16 TYR 50 HB3 0.09 0.20 -0.29 -0.04 2.98 2.95 1m5zA16 TYR 50 HD2 0.08 0.10 -0.27 -0.04 7.15 7.02 1m5zA16 TYR 50 HE2 0.05 0.03 -0.14 -0.04 6.85 6.75 1m5zA16 VAL 51 H 0.19 0.26 -0.12 -0.55 8.24 8.02 1m5zA16 VAL 51 HA 0.21 0.11 0.54 -0.75 4.13 4.24 1m5zA16 VAL 51 HB 0.03 -0.12 -0.01 -0.04 2.12 1.98 1m5zA16 VAL 51 HG13 0.16 0.04 -0.28 -0.04 0.97 0.86 1m5zA16 VAL 51 HG23 0.11 0.07 -0.13 -0.04 0.95 0.96 1m5zA16 LYS 52 H 0.11 0.72 0.55 -0.55 8.42 9.24 1m5zA16 LYS 52 HA 0.06 0.12 0.67 -0.75 4.32 4.41 1m5zA16 LYS 52 HB2 0.06 -0.06 -0.04 -0.04 1.87 1.79 1m5zA16 LYS 52 HB3 0.05 -0.01 -0.14 -0.04 1.79 1.65 1m5zA16 LYS 52 HG2 0.03 -0.03 -0.16 -0.04 1.46 1.26 1m5zA16 LYS 52 HG3 0.04 0.04 -0.02 -0.04 1.46 1.47 1m5zA16 LYS 52 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.59 1m5zA16 LYS 52 HD3 0.04 0.01 -0.03 -0.04 1.68 1.65 1m5zA16 LYS 52 HE2 0.07 0.05 0.05 -0.04 2.99 3.11 1m5zA16 LYS 52 HE3 0.08 -0.04 -0.01 -0.04 2.99 2.98 1m5zA16 ASN 53 H 0.09 0.41 0.19 -0.55 8.53 8.68 1m5zA16 ASN 53 HA 0.01 0.14 0.40 -0.75 4.76 4.55 1m5zA16 ASN 53 HB2 0.03 0.04 0.06 -0.04 2.88 2.96 1m5zA16 ASN 53 HB3 0.02 0.23 -0.07 -0.04 2.79 2.93 1m5zA16 ASN 53 HD21 0.03 0.11 -0.29 -0.04 7.03 6.83 1m5zA16 ASN 53 HD22 0.02 -0.03 -0.13 -0.04 7.74 7.57 1m5zA16 ILE 54 H 0.04 0.26 0.15 -0.55 8.25 8.15 1m5zA16 ILE 54 HA 0.18 0.04 1.13 -0.75 4.18 4.78 1m5zA16 ILE 54 HB 0.03 0.01 0.06 -0.04 1.89 1.95 1m5zA16 ILE 54 HG12 0.12 -0.06 -0.55 -0.04 1.49 0.95 1m5zA16 ILE 54 HG13 -0.01 0.03 -0.15 -0.04 1.21 1.04 1m5zA16 ILE 54 HG23 0.09 0.06 -0.06 -0.04 0.93 0.98 1m5zA16 ILE 54 HD13 -0.15 0.03 -0.10 -0.04 0.88 0.62 1m5zA16 ARG 55 H 0.12 0.48 0.02 -0.55 8.46 8.53 1m5zA16 ARG 55 HA 0.04 0.11 0.40 -0.75 4.34 4.13 1m5zA16 ARG 55 HB2 0.07 -0.11 0.11 -0.04 1.90 1.92 1m5zA16 ARG 55 HB3 0.03 0.12 0.04 -0.04 1.80 1.96 1m5zA16 ARG 55 HG2 0.04 0.05 -0.08 -0.04 1.67 1.63 1m5zA16 ARG 55 HG3 0.06 -0.22 -0.15 -0.04 1.67 1.31 1m5zA16 ARG 55 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 1m5zA16 ARG 55 HD3 0.02 0.11 -0.00 -0.04 3.22 3.30 1m5zA16 PRO 56 HA 0.02 0.12 0.51 -0.51 4.44 4.57 1m5zA16 PRO 56 HB2 0.01 0.06 0.11 -0.04 2.28 2.41 1m5zA16 PRO 56 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 1m5zA16 PRO 56 HG2 0.01 0.03 0.18 -0.04 2.03 2.21 1m5zA16 PRO 56 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 1m5zA16 PRO 56 HD2 0.02 0.04 0.19 -0.04 3.68 3.89 1m5zA16 PRO 56 HD3 0.02 0.17 0.21 -0.04 3.65 4.00 1m5zA16 ALA 57 H 0.02 0.27 0.24 -0.55 8.40 8.39 1m5zA16 ALA 57 HA 0.01 0.06 0.30 -0.75 4.34 3.96 1m5zA16 ALA 57 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.33 1m5zA16 GLY 58 H 0.04 0.05 -0.87 -0.55 8.43 7.10 1m5zA16 GLY 58 HA2 0.04 0.15 0.28 -0.51 4.01 3.97 1m5zA16 GLY 58 HA3 0.06 -0.09 0.25 -0.51 4.01 3.73 1m5zA16 PRO 59 HA 0.14 0.11 0.40 -0.51 4.44 4.59 1m5zA16 PRO 59 HB2 0.34 0.29 0.10 -0.04 2.28 2.97 1m5zA16 PRO 59 HB3 0.32 -0.21 0.21 -0.04 2.02 2.31 1m5zA16 PRO 59 HG2 0.08 0.10 -0.07 -0.04 2.03 2.09 1m5zA16 PRO 59 HG3 0.10 0.07 0.06 -0.04 2.03 2.22 1m5zA16 PRO 59 HD2 0.09 -0.08 0.05 -0.04 3.68 3.70 1m5zA16 PRO 59 HD3 0.05 0.16 0.12 -0.04 3.65 3.94 1m5zA16 GLY 60 H 0.24 0.08 -0.10 -0.55 8.43 8.11 1m5zA16 GLY 60 HA2 0.05 0.05 0.36 -0.51 4.01 3.96 1m5zA16 GLY 60 HA3 0.16 0.11 0.20 -0.51 4.01 3.98 1m5zA16 ASP 61 H 0.08 0.16 -0.33 -0.55 8.40 7.76 1m5zA16 ASP 61 HA 0.01 0.07 0.46 -0.75 4.63 4.42 1m5zA16 ASP 61 HB2 0.04 0.04 0.10 -0.04 2.71 2.85 1m5zA16 ASP 61 HB3 0.02 0.04 -0.09 -0.04 2.70 2.63 1m5zA16 LEU 62 H 0.06 0.41 -0.27 -0.55 8.37 8.02 1m5zA16 LEU 62 HA 0.02 0.03 0.41 -0.75 4.35 4.06 1m5zA16 LEU 62 HB2 0.08 0.02 0.13 -0.04 1.64 1.82 1m5zA16 LEU 62 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 1m5zA16 LEU 62 HG 0.02 0.13 -0.10 -0.04 1.64 1.65 1m5zA16 LEU 62 HD13 0.01 -0.05 -0.13 -0.04 0.93 0.71 1m5zA16 LEU 62 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1m5zA16 GLY 63 H 0.07 0.39 -0.25 -0.55 8.43 8.09 1m5zA16 GLY 63 HA2 0.08 0.05 0.49 -0.51 4.01 4.12 1m5zA16 GLY 63 HA3 0.07 -0.07 0.27 -0.51 4.01 3.76 1m5zA16 GLY 64 H 0.00 0.32 0.03 -0.55 8.43 8.24 1m5zA16 GLY 64 HA2 -0.03 0.04 0.20 -0.51 4.01 3.71 1m5zA16 GLY 64 HA3 -0.06 0.20 0.91 -0.51 4.01 4.56 1m5zA16 LEU 65 H -0.05 0.23 0.16 -0.55 8.37 8.17 1m5zA16 LEU 65 HA 0.02 0.19 0.90 -0.75 4.35 4.71 1m5zA16 LEU 65 HB2 -0.14 0.03 -0.08 -0.04 1.64 1.42 1m5zA16 LEU 65 HB3 0.07 0.02 -0.09 -0.04 1.64 1.60 1m5zA16 LEU 65 HG -0.26 0.03 0.14 -0.04 1.64 1.50 1m5zA16 LEU 65 HD13 -1.13 -0.02 -0.13 -0.04 0.93 -0.39 1m5zA16 LEU 65 HD23 -0.16 0.01 0.02 -0.04 0.89 0.72 1m5zA16 LYS 66 H -0.03 0.17 0.08 -0.55 8.42 8.10 1m5zA16 LYS 66 HA -0.07 0.14 0.70 -0.75 4.32 4.34 1m5zA16 LYS 66 HB2 -0.02 0.01 0.05 -0.04 1.87 1.87 1m5zA16 LYS 66 HB3 -0.05 0.10 0.02 -0.04 1.79 1.82 1m5zA16 LYS 66 HG2 -0.04 -0.02 -0.04 -0.04 1.46 1.32 1m5zA16 LYS 66 HG3 -0.03 0.01 -0.10 -0.04 1.46 1.30 1m5zA16 LYS 66 HD2 0.00 0.07 -0.01 -0.04 1.69 1.72 1m5zA16 LYS 66 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.57 1m5zA16 LYS 66 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1m5zA16 LYS 66 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1m5zA16 PRO 67 HA -0.17 0.01 0.28 -0.51 4.44 4.05 1m5zA16 PRO 67 HB2 -1.18 0.04 -0.06 -0.04 2.28 1.04 1m5zA16 PRO 67 HB3 -0.30 0.06 -0.05 -0.04 2.02 1.69 1m5zA16 PRO 67 HG2 -0.45 0.06 0.04 -0.04 2.03 1.63 1m5zA16 PRO 67 HG3 -0.23 0.03 0.04 -0.04 2.03 1.83 1m5zA16 PRO 67 HD2 -0.12 0.11 0.19 -0.04 3.68 3.82 1m5zA16 PRO 67 HD3 -0.12 0.10 0.11 -0.04 3.65 3.69 1m5zA16 TYR 68 H -0.05 0.39 0.16 -0.55 8.29 8.24 1m5zA16 TYR 68 HA 0.00 -0.03 0.33 -0.75 4.56 4.10 1m5zA16 TYR 68 HB2 -0.03 0.20 0.38 -0.04 3.06 3.57 1m5zA16 TYR 68 HB3 -0.09 -0.07 0.16 -0.04 2.98 2.93 1m5zA16 TYR 68 HD2 -0.00 0.03 -0.04 -0.04 7.15 7.10 1m5zA16 TYR 68 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.77 1m5zA16 ASP 69 H 0.04 0.34 -0.58 -0.55 8.40 7.66 1m5zA16 ASP 69 HA 0.06 0.25 0.06 -0.75 4.63 4.25 1m5zA16 ASP 69 HB2 -0.01 -0.09 -0.11 -0.04 2.71 2.46 1m5zA16 ASP 69 HB3 0.03 0.10 -0.05 -0.04 2.70 2.74 1m5zA16 ARG 70 H 0.07 0.59 0.57 -0.55 8.46 9.14 1m5zA16 ARG 70 HA 0.31 0.09 0.66 -0.75 4.34 4.64 1m5zA16 ARG 70 HB2 0.16 0.01 0.16 -0.04 1.90 2.19 1m5zA16 ARG 70 HB3 0.08 -0.06 0.26 -0.04 1.80 2.04 1m5zA16 ARG 70 HG2 0.18 0.18 -0.12 -0.04 1.67 1.87 1m5zA16 ARG 70 HG3 0.46 -0.11 0.01 -0.04 1.67 1.99 1m5zA16 ARG 70 HD2 0.07 -0.06 0.00 -0.04 3.22 3.20 1m5zA16 ARG 70 HD3 0.08 -0.06 -0.13 -0.04 3.22 3.06 1m5zA16 LEU 71 H 0.11 0.29 0.28 -0.55 8.37 8.51 1m5zA16 LEU 71 HA -0.01 -0.03 0.38 -0.75 4.35 3.94 1m5zA16 LEU 71 HB2 0.01 0.06 0.07 -0.04 1.64 1.74 1m5zA16 LEU 71 HB3 -0.02 -0.04 -0.17 -0.04 1.64 1.36 1m5zA16 LEU 71 HG 0.11 0.07 0.02 -0.04 1.64 1.80 1m5zA16 LEU 71 HD13 0.08 -0.02 -0.16 -0.04 0.93 0.79 1m5zA16 LEU 71 HD23 0.10 -0.00 -0.16 -0.04 0.89 0.79 1m5zA16 LEU 72 H -0.04 0.56 0.43 -0.55 8.37 8.78 1m5zA16 LEU 72 HA -0.03 0.03 0.59 -0.75 4.35 4.18 1m5zA16 LEU 72 HB2 -0.05 0.19 0.24 -0.04 1.64 1.98 1m5zA16 LEU 72 HB3 -0.04 -0.10 0.02 -0.04 1.64 1.48 1m5zA16 LEU 72 HG 0.00 0.01 -0.05 -0.04 1.64 1.57 1m5zA16 LEU 72 HD13 -0.01 0.10 -0.15 -0.04 0.93 0.82 1m5zA16 LEU 72 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1m5zA16 GLN 73 H -0.09 0.35 0.23 -0.55 8.47 8.42 1m5zA16 GLN 73 HA -0.16 0.20 0.99 -0.75 4.36 4.63 1m5zA16 GLN 73 HB2 -0.09 -0.07 0.04 -0.04 2.15 1.99 1m5zA16 GLN 73 HB3 -0.09 0.03 -0.28 -0.04 2.02 1.65 1m5zA16 GLN 73 HG2 -0.08 0.01 -0.21 -0.04 2.40 2.08 1m5zA16 GLN 73 HG3 -0.06 -0.09 -0.38 -0.04 2.39 1.82 1m5zA16 GLN 73 HE21 -0.02 0.06 -0.24 -0.04 6.97 6.72 1m5zA16 GLN 73 HE22 0.00 0.01 -0.07 -0.04 7.69 7.59 1m5zA16 VAL 74 H -0.17 0.79 0.11 -0.55 8.24 8.42 1m5zA16 VAL 74 HA -0.15 0.14 1.05 -0.75 4.13 4.42 1m5zA16 VAL 74 HB -0.13 0.01 0.05 -0.04 2.12 2.02 1m5zA16 VAL 74 HG13 -0.12 0.04 -0.20 -0.04 0.97 0.65 1m5zA16 VAL 74 HG23 -0.11 -0.04 -0.34 -0.04 0.95 0.41 1m5zA16 ASN 75 H -0.21 0.70 0.37 -0.55 8.53 8.84 1m5zA16 ASN 75 HA -0.37 0.05 0.40 -0.75 4.76 4.09 1m5zA16 ASN 75 HB2 -0.07 0.21 0.13 -0.04 2.88 3.12 1m5zA16 ASN 75 HB3 -0.04 -0.02 0.26 -0.04 2.79 2.96 1m5zA16 ASN 75 HD21 -0.11 -0.01 0.13 -0.04 7.03 7.00 1m5zA16 ASN 75 HD22 -0.11 -0.04 0.13 -0.04 7.74 7.67 1m5zA16 HIS 76 H -0.28 0.08 -0.30 -0.55 8.41 7.37 1m5zA16 HIS 76 HA -0.05 -0.02 0.20 -0.75 4.63 4.01 1m5zA16 HIS 76 HB2 -0.03 0.23 0.32 -0.04 3.26 3.74 1m5zA16 HIS 76 HB3 -0.03 -0.06 0.09 -0.04 3.20 3.16 1m5zA16 HIS 76 HD2 -0.03 -0.02 -0.06 -0.04 6.97 6.81 1m5zA16 HIS 76 HE1 -0.03 0.00 -0.06 -0.04 7.75 7.62 1m5zA16 VAL 77 H -0.04 0.35 -0.91 -0.55 8.24 7.09 1m5zA16 VAL 77 HA -0.02 0.07 0.60 -0.75 4.13 4.03 1m5zA16 VAL 77 HB -0.08 0.12 0.05 -0.04 2.12 2.17 1m5zA16 VAL 77 HG13 -0.02 0.03 -0.06 -0.04 0.97 0.87 1m5zA16 VAL 77 HG23 0.02 0.03 -0.02 -0.04 0.95 0.94 1m5zA16 ARG 78 H -0.07 0.15 0.17 -0.55 8.46 8.15 1m5zA16 ARG 78 HA -0.16 0.06 0.57 -0.75 4.34 4.05 1m5zA16 ARG 78 HB2 -0.03 0.01 0.21 -0.04 1.90 2.04 1m5zA16 ARG 78 HB3 -0.07 -0.04 0.04 -0.04 1.80 1.69 1m5zA16 ARG 78 HG2 -0.06 0.02 0.05 -0.04 1.67 1.64 1m5zA16 ARG 78 HG3 -0.02 0.04 0.05 -0.04 1.67 1.70 1m5zA16 ARG 78 HD2 0.01 0.02 0.03 -0.04 3.22 3.23 1m5zA16 ARG 78 HD3 0.00 -0.05 0.03 -0.04 3.22 3.16 1m5zA16 THR 79 H -0.29 0.82 0.52 -0.55 8.28 8.78 1m5zA16 THR 79 HA -1.80 0.06 0.66 -0.75 4.39 2.55 1m5zA16 THR 79 HB -0.39 -0.07 0.02 -0.04 4.32 3.84 1m5zA16 THR 79 HG23 -0.58 0.04 -0.38 -0.04 1.22 0.27 1m5zA16 ARG 80 H -0.15 -0.01 0.21 -0.55 8.46 7.96 1m5zA16 ARG 80 HA -0.00 0.38 0.73 -0.75 4.34 4.70 1m5zA16 ARG 80 HB2 -0.03 -0.02 0.26 -0.04 1.90 2.07 1m5zA16 ARG 80 HB3 0.02 -0.01 0.11 -0.04 1.80 1.89 1m5zA16 ARG 80 HG2 0.02 0.08 0.02 -0.04 1.67 1.75 1m5zA16 ARG 80 HG3 -0.00 -0.07 0.07 -0.04 1.67 1.62 1m5zA16 ARG 80 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1m5zA16 ARG 80 HD3 0.05 0.06 -0.08 -0.04 3.22 3.21 1m5zA16 ASP 81 H 0.09 0.01 0.02 -0.55 8.40 7.97 1m5zA16 ASP 81 HA 0.10 0.47 0.90 -0.75 4.63 5.35 1m5zA16 ASP 81 HB2 0.12 -0.10 0.10 -0.04 2.71 2.79 1m5zA16 ASP 81 HB3 0.09 -0.02 0.22 -0.04 2.70 2.94 1m5zA16 PHE 82 H 0.24 0.21 -0.96 -0.55 8.34 7.27 1m5zA16 PHE 82 HA -0.01 0.08 0.45 -0.75 4.62 4.39 1m5zA16 PHE 82 HB2 -0.01 0.27 -0.08 -0.04 3.15 3.29 1m5zA16 PHE 82 HB3 -0.02 -0.05 -0.06 -0.04 3.06 2.89 1m5zA16 PHE 82 HD2 -0.01 -0.08 -0.26 -0.04 7.28 6.89 1m5zA16 PHE 82 HE2 -0.01 -0.04 -0.03 -0.04 7.38 7.26 1m5zA16 PHE 82 HZ -0.00 -0.07 0.04 -0.04 7.32 7.25 1m5zA16 ASP 83 H -0.04 0.10 0.11 -0.55 8.40 8.02 1m5zA16 ASP 83 HA -0.02 0.32 0.85 -0.75 4.63 5.03 1m5zA16 ASP 83 HB2 -0.08 0.02 0.09 -0.04 2.71 2.71 1m5zA16 ASP 83 HB3 -0.04 -0.14 0.10 -0.04 2.70 2.58 1m5zA16 CYS 84 H -0.04 0.20 0.16 -0.55 8.50 8.27 1m5zA16 CYS 84 HA -0.02 0.15 0.28 -0.75 4.58 4.24 1m5zA16 CYS 84 HB2 -0.03 0.11 -0.02 -0.04 2.97 2.99 1m5zA16 CYS 84 HB3 -0.05 0.04 -0.17 -0.04 2.97 2.75 1m5zA16 CYS 85 H -0.03 0.08 -0.21 -0.55 8.50 7.80 1m5zA16 CYS 85 HA -0.02 0.11 0.39 -0.75 4.58 4.31 1m5zA16 CYS 85 HB2 -0.03 -0.04 0.08 -0.04 2.97 2.94 1m5zA16 CYS 85 HB3 -0.04 0.05 -0.07 -0.04 2.97 2.87 1m5zA16 LEU 86 H -0.01 0.24 -0.58 -0.55 8.37 7.47 1m5zA16 LEU 86 HA -0.01 0.17 0.74 -0.75 4.35 4.50 1m5zA16 LEU 86 HB2 -0.07 -0.14 0.17 -0.04 1.64 1.56 1m5zA16 LEU 86 HB3 0.04 0.06 -0.00 -0.04 1.64 1.70 1m5zA16 LEU 86 HG -0.17 0.07 0.01 -0.04 1.64 1.51 1m5zA16 LEU 86 HD13 -0.14 -0.02 -0.11 -0.04 0.93 0.63 1m5zA16 LEU 86 HD23 -0.81 -0.00 0.02 -0.04 0.89 0.06 1m5zA16 VAL 87 H 0.06 0.44 0.02 -0.55 8.24 8.21 1m5zA16 VAL 87 HA 0.08 0.10 0.48 -0.75 4.13 4.04 1m5zA16 VAL 87 HB 0.01 -0.02 -0.02 -0.04 2.12 2.06 1m5zA16 VAL 87 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 1m5zA16 VAL 87 HG23 0.10 0.04 -0.26 -0.04 0.95 0.78 1m5zA16 VAL 88 H 0.00 0.65 -0.01 -0.55 8.24 8.33 1m5zA16 VAL 88 HA -0.03 -0.00 0.38 -0.75 4.13 3.72 1m5zA16 VAL 88 HB -0.01 0.07 0.08 -0.04 2.12 2.22 1m5zA16 VAL 88 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.84 1m5zA16 VAL 88 HG23 -0.02 -0.06 0.02 -0.04 0.95 0.85 1m5zA16 PRO 89 HA 0.02 0.08 0.39 -0.51 4.44 4.41 1m5zA16 PRO 89 HB2 0.02 0.07 -0.03 -0.04 2.28 2.30 1m5zA16 PRO 89 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 1m5zA16 PRO 89 HG2 0.00 0.14 0.18 -0.04 2.03 2.31 1m5zA16 PRO 89 HG3 0.00 -0.05 0.07 -0.04 2.03 2.01 1m5zA16 PRO 89 HD2 0.03 0.07 -0.77 -0.04 3.68 2.96 1m5zA16 PRO 89 HD3 0.00 0.04 -0.11 -0.04 3.65 3.54 1m5zA16 LEU 90 H 0.04 0.41 -0.26 -0.55 8.37 8.01 1m5zA16 LEU 90 HA 0.03 0.03 0.31 -0.75 4.35 3.95 1m5zA16 LEU 90 HB2 0.05 0.05 0.18 -0.04 1.64 1.88 1m5zA16 LEU 90 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.51 1m5zA16 LEU 90 HG 0.12 -0.01 0.09 -0.04 1.64 1.80 1m5zA16 LEU 90 HD13 0.31 -0.06 -0.10 -0.04 0.93 1.04 1m5zA16 LEU 90 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.90 1m5zA16 ILE 91 H -0.01 0.39 -0.59 -0.55 8.25 7.49 1m5zA16 ILE 91 HA -0.16 0.04 0.48 -0.75 4.18 3.78 1m5zA16 ILE 91 HB -0.05 0.15 0.14 -0.04 1.89 2.10 1m5zA16 ILE 91 HG12 -0.16 -0.07 -0.07 -0.04 1.49 1.16 1m5zA16 ILE 91 HG13 -0.07 0.12 -0.01 -0.04 1.21 1.20 1m5zA16 ILE 91 HG23 -0.17 -0.03 -0.12 -0.04 0.93 0.58 1m5zA16 ILE 91 HD13 -0.17 -0.04 -0.14 -0.04 0.88 0.49 1m5zA16 ALA 92 H 0.04 0.41 -0.04 -0.55 8.40 8.26 1m5zA16 ALA 92 HA 0.23 0.11 0.47 -0.75 4.34 4.40 1m5zA16 ALA 92 HB3 0.05 -0.01 0.16 -0.04 1.41 1.56 1m5zA16 GLU 93 H 0.04 0.20 -0.78 -0.55 8.60 7.52 1m5zA16 GLU 93 HA 0.04 0.11 0.79 -0.75 4.29 4.49 1m5zA16 GLU 93 HB2 0.02 0.10 0.02 -0.04 2.09 2.19 1m5zA16 GLU 93 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 1m5zA16 GLU 93 HG2 0.02 -0.04 -0.00 -0.04 2.34 2.28 1m5zA16 GLU 93 HG3 0.03 0.03 -0.14 -0.04 2.34 2.22 1m5zA16 SER 94 H 0.04 0.29 -0.25 -0.55 8.46 8.00 1m5zA16 SER 94 HA -0.00 -0.01 0.45 -0.75 4.49 4.17 1m5zA16 SER 94 HB2 -0.09 0.10 0.05 -0.04 3.95 3.96 1m5zA16 SER 94 HB3 -0.09 -0.06 0.34 -0.04 3.93 4.08 1m5zA16 GLY 95 H 0.13 0.08 -0.69 -0.55 8.43 7.40 1m5zA16 GLY 95 HA2 0.07 0.04 0.19 -0.51 4.01 3.80 1m5zA16 GLY 95 HA3 0.06 0.06 0.69 -0.51 4.01 4.31 1m5zA16 ASN 96 H 0.06 0.15 0.16 -0.55 8.53 8.36 1m5zA16 ASN 96 HA 0.05 0.07 0.48 -0.75 4.76 4.61 1m5zA16 ASN 96 HB2 0.06 -0.00 0.14 -0.04 2.88 3.04 1m5zA16 ASN 96 HB3 0.09 0.01 0.12 -0.04 2.79 2.97 1m5zA16 ASN 96 HD21 0.03 -0.03 0.01 -0.04 7.03 7.00 1m5zA16 ASN 96 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.66 1m5zA16 LYS 97 H 0.11 0.22 -0.51 -0.55 8.42 7.68 1m5zA16 LYS 97 HA 0.00 0.33 0.96 -0.75 4.32 4.85 1m5zA16 LYS 97 HB2 -0.04 -0.04 -0.01 -0.04 1.87 1.74 1m5zA16 LYS 97 HB3 -0.16 -0.04 -0.04 -0.04 1.79 1.51 1m5zA16 LYS 97 HG2 -0.50 0.04 -0.04 -0.04 1.46 0.91 1m5zA16 LYS 97 HG3 -0.09 0.10 -0.33 -0.04 1.46 1.10 1m5zA16 LYS 97 HD2 0.03 -0.01 -0.07 -0.04 1.69 1.59 1m5zA16 LYS 97 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.51 1m5zA16 LYS 97 HE2 -0.07 -0.00 -0.05 -0.04 2.99 2.82 1m5zA16 LYS 97 HE3 -0.09 0.02 -0.05 -0.04 2.99 2.83 1m5zA16 LEU 98 H -0.14 0.70 0.13 -0.55 8.37 8.51 1m5zA16 LEU 98 HA -0.23 0.18 0.84 -0.75 4.35 4.39 1m5zA16 LEU 98 HB2 -1.47 0.05 -0.29 -0.04 1.64 -0.11 1m5zA16 LEU 98 HB3 -0.54 -0.14 0.10 -0.04 1.64 1.02 1m5zA16 LEU 98 HG -0.63 0.20 0.05 -0.04 1.64 1.23 1m5zA16 LEU 98 HD13 -0.72 -0.04 -0.06 -0.04 0.93 0.07 1m5zA16 LEU 98 HD23 -0.23 -0.02 -0.18 -0.04 0.89 0.42 1m5zA16 ASP 99 H -0.16 0.21 0.08 -0.55 8.40 7.98 1m5zA16 ASP 99 HA -0.14 0.33 1.05 -0.75 4.63 5.12 1m5zA16 ASP 99 HB2 -0.19 -0.05 0.19 -0.04 2.71 2.63 1m5zA16 ASP 99 HB3 -0.16 0.02 0.03 -0.04 2.70 2.55 1m5zA16 LEU 100 H -0.15 0.95 0.49 -0.55 8.37 9.12 1m5zA16 LEU 100 HA -0.16 0.07 0.97 -0.75 4.35 4.48 1m5zA16 LEU 100 HB2 -0.11 -0.00 -0.05 -0.04 1.64 1.44 1m5zA16 LEU 100 HB3 -0.13 -0.04 -0.05 -0.04 1.64 1.38 1m5zA16 LEU 100 HG -0.12 0.14 -0.04 -0.04 1.64 1.57 1m5zA16 LEU 100 HD13 -0.11 -0.02 -0.22 -0.04 0.93 0.53 1m5zA16 LEU 100 HD23 -0.03 -0.00 -0.18 -0.04 0.89 0.64 1m5zA16 VAL 101 H -0.12 0.70 0.34 -0.55 8.24 8.61 1m5zA16 VAL 101 HA -0.15 0.19 0.98 -0.75 4.13 4.39 1m5zA16 VAL 101 HB -0.07 -0.14 0.23 -0.04 2.12 2.10 1m5zA16 VAL 101 HG13 -0.05 0.03 -0.09 -0.04 0.97 0.82 1m5zA16 VAL 101 HG23 -0.08 0.02 -0.08 -0.04 0.95 0.76 1m5zA16 ILE 102 H -0.22 0.54 0.22 -0.55 8.25 8.24 1m5zA16 ILE 102 HA -0.04 0.19 0.87 -0.75 4.18 4.45 1m5zA16 ILE 102 HB -0.03 -0.06 -0.34 -0.04 1.89 1.43 1m5zA16 ILE 102 HG12 -0.22 -0.02 -0.09 -0.04 1.49 1.12 1m5zA16 ILE 102 HG13 -0.37 0.29 0.15 -0.04 1.21 1.23 1m5zA16 ILE 102 HG23 -0.10 -0.03 -0.29 -0.04 0.93 0.47 1m5zA16 ILE 102 HD13 0.10 -0.02 -0.31 -0.04 0.88 0.60 1m5zA16 SER 103 H 0.01 0.37 0.00 -0.55 8.46 8.30 1m5zA16 SER 103 HA 0.02 0.24 0.65 -0.75 4.49 4.65 1m5zA16 SER 103 HB2 0.01 0.07 0.00 -0.04 3.95 3.99 1m5zA16 SER 103 HB3 0.01 -0.03 -0.07 -0.04 3.93 3.80 1m5zA16 ARG 104 H 0.04 0.65 0.07 -0.55 8.46 8.67 1m5zA16 ARG 104 HA 0.05 0.12 0.75 -0.75 4.34 4.50 1m5zA16 ARG 104 HB2 0.07 0.16 -0.12 -0.04 1.90 1.98 1m5zA16 ARG 104 HB3 0.06 -0.09 -0.20 -0.04 1.80 1.54 1m5zA16 ARG 104 HG2 0.10 -0.05 -0.07 -0.04 1.67 1.60 1m5zA16 ARG 104 HG3 0.09 0.06 0.04 -0.04 1.67 1.82 1m5zA16 ARG 104 HD2 0.02 0.02 -0.09 -0.04 3.22 3.13 1m5zA16 ARG 104 HD3 0.03 0.13 -0.29 -0.04 3.22 3.05 1m5zA16 ASN 105 H 0.03 0.13 0.09 -0.55 8.53 8.23 1m5zA16 ASN 105 HA 0.00 0.09 0.42 -0.75 4.76 4.52 1m5zA16 ASN 105 HB2 -0.02 -0.09 0.15 -0.04 2.88 2.88 1m5zA16 ASN 105 HB3 -0.01 0.07 -0.06 -0.04 2.79 2.74 1m5zA16 ASN 105 HD21 -0.04 0.30 0.12 -0.04 7.03 7.37 1m5zA16 ASN 105 HD22 -0.06 -0.14 0.04 -0.04 7.74 7.54 1m5zA16 PRO 106 HA 0.00 0.09 0.23 -0.51 4.44 4.26 1m5zA16 PRO 106 HB2 -0.01 0.02 0.09 -0.04 2.28 2.34 1m5zA16 PRO 106 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1m5zA16 PRO 106 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 1m5zA16 PRO 106 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 1m5zA16 PRO 106 HD2 -0.00 0.18 0.12 -0.04 3.68 3.93 1m5zA16 PRO 106 HD3 0.01 0.18 0.28 -0.04 3.65 4.08