============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 10 1.000 1.584 3.941 -12.042 -99.200 -91.000 TRP 28 1.040 -14.686 -4.679 6.211 -99.200 -91.000 TRP6 28 1.020 -15.549 -4.083 8.325 -99.200 -91.000 HIS 42 0.900 -2.368 15.778 10.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x45A11 GLY 1 HA2 0.00 -0.11 0.21 -0.51 4.01 3.61 1x45A11 GLY 1 HA3 0.00 -0.04 0.14 -0.51 4.01 3.61 1x45A11 SER 2 H 0.00 0.08 0.04 -0.55 8.46 8.04 1x45A11 SER 2 HA 0.01 0.20 0.75 -0.75 4.49 4.70 1x45A11 SER 2 HB2 0.00 -0.08 0.20 -0.04 3.95 4.03 1x45A11 SER 2 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 1x45A11 SER 3 H 0.01 0.42 0.06 -0.55 8.46 8.41 1x45A11 SER 3 HA 0.01 0.06 0.68 -0.75 4.49 4.49 1x45A11 SER 3 HB2 0.01 0.03 -0.27 -0.04 3.95 3.68 1x45A11 SER 3 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 1x45A11 GLY 4 H 0.01 0.12 0.01 -0.55 8.43 8.02 1x45A11 GLY 4 HA2 0.01 -0.06 0.38 -0.51 4.01 3.84 1x45A11 GLY 4 HA3 0.02 0.21 0.77 -0.51 4.01 4.50 1x45A11 SER 5 H 0.01 0.23 0.17 -0.55 8.46 8.32 1x45A11 SER 5 HA -0.00 0.24 0.68 -0.75 4.49 4.65 1x45A11 SER 5 HB2 -0.00 -0.11 0.12 -0.04 3.95 3.91 1x45A11 SER 5 HB3 -0.00 0.12 -0.21 -0.04 3.93 3.80 1x45A11 SER 6 H -0.01 0.10 0.11 -0.55 8.46 8.11 1x45A11 SER 6 HA -0.01 -0.04 0.39 -0.75 4.49 4.08 1x45A11 SER 6 HB2 -0.00 0.14 -0.14 -0.04 3.95 3.90 1x45A11 SER 6 HB3 -0.00 0.04 0.31 -0.04 3.93 4.23 1x45A11 GLY 7 H -0.01 0.08 -0.13 -0.55 8.43 7.82 1x45A11 GLY 7 HA2 -0.01 0.06 0.48 -0.51 4.01 4.02 1x45A11 GLY 7 HA3 -0.00 0.09 0.30 -0.51 4.01 3.89 1x45A11 ASP 8 H -0.01 0.14 0.13 -0.55 8.40 8.11 1x45A11 ASP 8 HA -0.13 -0.05 0.46 -0.75 4.63 4.16 1x45A11 ASP 8 HB2 -0.12 0.05 -0.06 -0.04 2.71 2.54 1x45A11 ASP 8 HB3 -0.06 -0.03 0.08 -0.04 2.70 2.65 1x45A11 VAL 9 H -0.24 0.55 0.47 -0.55 8.24 8.46 1x45A11 VAL 9 HA -0.04 0.22 0.96 -0.75 4.13 4.51 1x45A11 VAL 9 HB -0.10 0.07 0.12 -0.04 2.12 2.17 1x45A11 VAL 9 HG13 -0.02 -0.04 -0.22 -0.04 0.97 0.65 1x45A11 VAL 9 HG23 -0.03 0.05 -0.12 -0.04 0.95 0.80 1x45A11 PHE 10 H 0.10 0.26 0.12 -0.55 8.34 8.27 1x45A11 PHE 10 HA -0.00 0.27 1.08 -0.75 4.62 5.22 1x45A11 PHE 10 HB2 -0.00 0.04 0.11 -0.04 3.15 3.26 1x45A11 PHE 10 HB3 -0.00 0.00 -0.05 -0.04 3.06 2.97 1x45A11 PHE 10 HD2 -0.00 0.04 -0.19 -0.04 7.28 7.09 1x45A11 PHE 10 HE2 0.00 -0.01 -0.11 -0.04 7.38 7.22 1x45A11 PHE 10 HZ 0.00 -0.02 -0.08 -0.04 7.32 7.18 1x45A11 ILE 11 H 0.06 0.57 0.22 -0.55 8.25 8.54 1x45A11 ILE 11 HA 0.05 0.13 0.78 -0.75 4.18 4.38 1x45A11 ILE 11 HB 0.02 0.01 0.13 -0.04 1.89 2.02 1x45A11 ILE 11 HG12 -0.00 -0.04 -0.15 -0.04 1.49 1.26 1x45A11 ILE 11 HG13 0.00 -0.03 -0.10 -0.04 1.21 1.04 1x45A11 ILE 11 HG23 0.02 0.02 -0.32 -0.04 0.93 0.61 1x45A11 ILE 11 HD13 0.01 0.02 -0.10 -0.04 0.88 0.77 1x45A11 GLU 12 H 0.05 0.24 0.17 -0.55 8.60 8.51 1x45A11 GLU 12 HA 0.04 0.07 0.72 -0.75 4.29 4.36 1x45A11 GLU 12 HB2 0.02 0.03 0.19 -0.04 2.09 2.29 1x45A11 GLU 12 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 1x45A11 GLU 12 HG2 0.03 -0.05 -0.07 -0.04 2.34 2.21 1x45A11 GLU 12 HG3 0.04 0.05 -0.06 -0.04 2.34 2.32 1x45A11 LYS 13 H 0.02 0.64 0.17 -0.55 8.42 8.69 1x45A11 LYS 13 HA 0.01 0.12 0.82 -0.75 4.32 4.51 1x45A11 LYS 13 HB2 0.00 -0.11 0.13 -0.04 1.87 1.85 1x45A11 LYS 13 HB3 0.01 -0.13 -0.21 -0.04 1.79 1.43 1x45A11 LYS 13 HG2 0.02 0.05 -0.04 -0.04 1.46 1.44 1x45A11 LYS 13 HG3 0.01 -0.03 -0.23 -0.04 1.46 1.18 1x45A11 LYS 13 HD2 0.01 0.23 -0.11 -0.04 1.69 1.77 1x45A11 LYS 13 HD3 0.01 -0.16 -0.25 -0.04 1.68 1.23 1x45A11 LYS 13 HE2 0.01 0.45 -0.05 -0.04 2.99 3.36 1x45A11 LYS 13 HE3 0.01 -0.04 -0.26 -0.04 2.99 2.65 1x45A11 GLN 14 H 0.00 0.13 0.16 -0.55 8.47 8.21 1x45A11 GLN 14 HA 0.00 0.10 0.94 -0.75 4.36 4.65 1x45A11 GLN 14 HB2 -0.00 0.01 0.08 -0.04 2.15 2.19 1x45A11 GLN 14 HB3 0.00 0.00 0.09 -0.04 2.02 2.08 1x45A11 GLN 14 HG2 -0.00 0.01 -0.01 -0.04 2.40 2.35 1x45A11 GLN 14 HG3 -0.00 0.04 -0.14 -0.04 2.39 2.24 1x45A11 GLN 14 HE21 -0.00 0.04 -0.21 -0.04 6.97 6.76 1x45A11 GLN 14 HE22 -0.00 0.08 -0.04 -0.04 7.69 7.70 1x45A11 LYS 15 H 0.00 0.02 0.09 -0.55 8.42 7.99 1x45A11 LYS 15 HA 0.01 0.35 0.16 -0.75 4.32 4.08 1x45A11 LYS 15 HB2 0.00 -0.07 0.03 -0.04 1.87 1.80 1x45A11 LYS 15 HB3 0.00 0.03 0.02 -0.04 1.79 1.81 1x45A11 LYS 15 HG2 0.01 0.22 -0.12 -0.04 1.46 1.52 1x45A11 LYS 15 HG3 0.01 -0.10 -0.01 -0.04 1.46 1.30 1x45A11 LYS 15 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 1x45A11 LYS 15 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 1x45A11 LYS 15 HE2 0.01 0.09 0.08 -0.04 2.99 3.12 1x45A11 LYS 15 HE3 0.01 -0.09 0.08 -0.04 2.99 2.94 1x45A11 GLY 16 H 0.00 0.50 0.20 -0.55 8.43 8.59 1x45A11 GLY 16 HA2 0.00 -0.08 0.31 -0.51 4.01 3.73 1x45A11 GLY 16 HA3 0.00 0.05 0.51 -0.51 4.01 4.06 1x45A11 GLU 17 H 0.00 0.41 -0.88 -0.55 8.60 7.58 1x45A11 GLU 17 HA 0.00 0.00 0.64 -0.75 4.29 4.18 1x45A11 GLU 17 HB2 0.00 0.12 0.08 -0.04 2.09 2.25 1x45A11 GLU 17 HB3 -0.00 -0.11 0.15 -0.04 1.99 1.98 1x45A11 GLU 17 HG2 0.00 0.26 -0.10 -0.04 2.34 2.46 1x45A11 GLU 17 HG3 -0.00 -0.09 0.03 -0.04 2.34 2.24 1x45A11 ILE 18 H 0.00 0.05 0.20 -0.55 8.25 7.95 1x45A11 ILE 18 HA 0.01 0.24 0.70 -0.75 4.18 4.36 1x45A11 ILE 18 HB 0.01 -0.10 0.19 -0.04 1.89 1.94 1x45A11 ILE 18 HG12 0.01 0.10 0.13 -0.04 1.49 1.69 1x45A11 ILE 18 HG13 0.00 -0.10 0.01 -0.04 1.21 1.08 1x45A11 ILE 18 HG23 0.01 0.05 0.05 -0.04 0.93 0.99 1x45A11 ILE 18 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 1x45A11 LEU 19 H 0.01 0.21 0.14 -0.55 8.37 8.18 1x45A11 LEU 19 HA 0.00 0.20 0.42 -0.75 4.35 4.21 1x45A11 LEU 19 HB2 0.00 0.16 0.07 -0.04 1.64 1.84 1x45A11 LEU 19 HB3 0.00 -0.03 0.03 -0.04 1.64 1.61 1x45A11 LEU 19 HG 0.00 -0.12 0.03 -0.04 1.64 1.51 1x45A11 LEU 19 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 1x45A11 LEU 19 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.79 1x45A11 GLY 20 H 0.00 0.03 -0.74 -0.55 8.43 7.17 1x45A11 GLY 20 HA2 0.01 0.05 0.27 -0.51 4.01 3.83 1x45A11 GLY 20 HA3 0.00 -0.03 0.37 -0.51 4.01 3.84 1x45A11 VAL 21 H 0.01 0.15 -0.30 -0.55 8.24 7.55 1x45A11 VAL 21 HA 0.01 0.05 0.82 -0.75 4.13 4.26 1x45A11 VAL 21 HB 0.00 0.16 -0.20 -0.04 2.12 2.04 1x45A11 VAL 21 HG13 0.00 -0.03 -0.23 -0.04 0.97 0.67 1x45A11 VAL 21 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.91 1x45A11 VAL 22 H 0.01 0.72 0.34 -0.55 8.24 8.75 1x45A11 VAL 22 HA 0.01 0.18 0.93 -0.75 4.13 4.50 1x45A11 VAL 22 HB 0.01 -0.11 0.12 -0.04 2.12 2.10 1x45A11 VAL 22 HG13 0.02 0.05 -0.04 -0.04 0.97 0.96 1x45A11 VAL 22 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 1x45A11 ILE 23 H 0.02 0.22 0.21 -0.55 8.25 8.14 1x45A11 ILE 23 HA 0.02 0.30 1.07 -0.75 4.18 4.81 1x45A11 ILE 23 HB 0.03 -0.01 0.01 -0.04 1.89 1.88 1x45A11 ILE 23 HG12 0.02 -0.00 -0.04 -0.04 1.49 1.43 1x45A11 ILE 23 HG13 0.03 -0.01 -0.16 -0.04 1.21 1.02 1x45A11 ILE 23 HG23 0.01 0.01 -0.42 -0.04 0.93 0.49 1x45A11 ILE 23 HD13 0.02 0.01 -0.18 -0.04 0.88 0.69 1x45A11 VAL 24 H 0.06 0.45 0.32 -0.55 8.24 8.52 1x45A11 VAL 24 HA 0.08 0.11 0.64 -0.75 4.13 4.20 1x45A11 VAL 24 HB 0.22 -0.07 0.14 -0.04 2.12 2.36 1x45A11 VAL 24 HG13 0.08 -0.01 -0.25 -0.04 0.97 0.75 1x45A11 VAL 24 HG23 0.16 0.07 -0.22 -0.04 0.95 0.92 1x45A11 GLU 25 H 0.13 0.14 0.15 -0.55 8.60 8.48 1x45A11 GLU 25 HA 0.07 0.15 0.42 -0.75 4.29 4.18 1x45A11 GLU 25 HB2 -0.04 0.04 0.12 -0.04 2.09 2.18 1x45A11 GLU 25 HB3 -0.04 0.04 0.05 -0.04 1.99 2.00 1x45A11 GLU 25 HG2 0.02 -0.03 0.10 -0.04 2.34 2.38 1x45A11 GLU 25 HG3 0.02 0.01 0.13 -0.04 2.34 2.47 1x45A11 SER 26 H 0.09 0.28 -0.10 -0.55 8.46 8.18 1x45A11 SER 26 HA 0.37 0.22 0.51 -0.75 4.49 4.83 1x45A11 SER 26 HB2 0.09 -0.05 -0.08 -0.04 3.95 3.88 1x45A11 SER 26 HB3 0.08 -0.13 0.06 -0.04 3.93 3.89 1x45A11 GLY 27 H -0.04 0.13 -0.93 -0.55 8.43 7.04 1x45A11 GLY 27 HA2 -0.03 0.14 0.58 -0.51 4.01 4.20 1x45A11 GLY 27 HA3 -0.17 0.06 0.30 -0.51 4.01 3.69 1x45A11 TRP 28 H 0.26 0.33 -0.68 -0.55 7.97 7.34 1x45A11 TRP 28 HA -0.00 0.23 0.79 -0.75 4.62 4.88 1x45A11 TRP 28 HB2 -0.00 0.01 0.00 -0.04 3.23 3.19 1x45A11 TRP 28 HB3 -0.00 0.05 0.12 -0.04 3.23 3.35 1x45A11 TRP 28 HD1 -0.00 -0.14 -0.09 -0.04 7.22 6.94 1x45A11 TRP 28 HE1 -0.00 0.15 -0.00 -0.04 10.20 10.30 1x45A11 TRP 28 HE3 -0.00 0.03 -0.01 -0.04 7.59 7.56 1x45A11 TRP 28 HZ2 -0.00 -0.05 -0.03 -0.04 7.44 7.32 1x45A11 TRP 28 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.08 1x45A11 TRP 28 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 1x45A11 GLY 29 H 0.05 0.08 -0.38 -0.55 8.43 7.62 1x45A11 GLY 29 HA2 0.04 0.05 0.25 -0.51 4.01 3.83 1x45A11 GLY 29 HA3 0.08 0.17 0.66 -0.51 4.01 4.41 1x45A11 SER 30 H 0.06 -0.02 0.02 -0.55 8.46 7.98 1x45A11 SER 30 HA 0.05 0.25 0.82 -0.75 4.49 4.85 1x45A11 SER 30 HB2 0.10 -0.01 -0.06 -0.04 3.95 3.93 1x45A11 SER 30 HB3 0.06 0.06 -0.14 -0.04 3.93 3.87 1x45A11 ILE 31 H 0.03 0.13 0.07 -0.55 8.25 7.93 1x45A11 ILE 31 HA 0.01 0.15 0.53 -0.75 4.18 4.12 1x45A11 ILE 31 HB 0.01 -0.08 0.12 -0.04 1.89 1.91 1x45A11 ILE 31 HG12 0.01 0.04 0.02 -0.04 1.49 1.52 1x45A11 ILE 31 HG13 0.02 0.02 -0.01 -0.04 1.21 1.20 1x45A11 ILE 31 HG23 0.01 0.01 -0.01 -0.04 0.93 0.89 1x45A11 ILE 31 HD13 0.02 0.00 0.06 -0.04 0.88 0.92 1x45A11 LEU 32 H 0.02 0.07 0.01 -0.55 8.37 7.93 1x45A11 LEU 32 HA 0.01 0.27 0.81 -0.75 4.35 4.69 1x45A11 LEU 32 HB2 0.01 -0.03 0.16 -0.04 1.64 1.74 1x45A11 LEU 32 HB3 0.01 -0.02 0.01 -0.04 1.64 1.60 1x45A11 LEU 32 HG 0.00 -0.00 -0.01 -0.04 1.64 1.59 1x45A11 LEU 32 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 1x45A11 LEU 32 HD23 0.01 0.01 -0.26 -0.04 0.89 0.61 1x45A11 PRO 33 HA 0.04 0.07 0.23 -0.51 4.44 4.27 1x45A11 PRO 33 HB2 -0.00 -0.00 0.05 -0.04 2.28 2.28 1x45A11 PRO 33 HB3 0.00 0.03 -0.09 -0.04 2.02 1.92 1x45A11 PRO 33 HG2 -0.00 -0.02 0.12 -0.04 2.03 2.09 1x45A11 PRO 33 HG3 -0.00 0.08 0.06 -0.04 2.03 2.12 1x45A11 PRO 33 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 1x45A11 PRO 33 HD3 0.01 0.44 -0.06 -0.04 3.65 3.99 1x45A11 THR 34 H 0.03 0.28 0.26 -0.55 8.28 8.31 1x45A11 THR 34 HA 0.02 0.22 0.77 -0.75 4.39 4.64 1x45A11 THR 34 HB 0.01 0.02 -0.00 -0.04 4.32 4.31 1x45A11 THR 34 HG23 0.01 -0.08 -0.16 -0.04 1.22 0.95 1x45A11 VAL 35 H 0.03 0.21 0.23 -0.55 8.24 8.16 1x45A11 VAL 35 HA 0.07 0.19 0.55 -0.75 4.13 4.18 1x45A11 VAL 35 HB 0.03 -0.04 -0.06 -0.04 2.12 2.01 1x45A11 VAL 35 HG13 0.03 -0.01 0.02 -0.04 0.97 0.97 1x45A11 VAL 35 HG23 0.01 0.01 -0.27 -0.04 0.95 0.66 1x45A11 ILE 36 H 0.07 0.46 0.23 -0.55 8.25 8.47 1x45A11 ILE 36 HA 0.01 0.27 1.13 -0.75 4.18 4.84 1x45A11 ILE 36 HB -0.03 0.03 -0.13 -0.04 1.89 1.73 1x45A11 ILE 36 HG12 0.15 -0.10 -0.25 -0.04 1.49 1.24 1x45A11 ILE 36 HG13 0.04 -0.08 -0.24 -0.04 1.21 0.88 1x45A11 ILE 36 HG23 0.03 -0.04 -0.42 -0.04 0.93 0.47 1x45A11 ILE 36 HD13 -0.10 0.03 -0.08 -0.04 0.88 0.70 1x45A11 ILE 37 H -0.02 0.47 0.16 -0.55 8.25 8.32 1x45A11 ILE 37 HA -0.00 0.27 0.68 -0.75 4.18 4.37 1x45A11 ILE 37 HB -0.03 -0.14 0.01 -0.04 1.89 1.70 1x45A11 ILE 37 HG12 -0.01 -0.02 -0.13 -0.04 1.49 1.29 1x45A11 ILE 37 HG13 -0.01 0.02 -0.11 -0.04 1.21 1.07 1x45A11 ILE 37 HG23 -0.01 0.04 -0.16 -0.04 0.93 0.75 1x45A11 ILE 37 HD13 -0.02 -0.03 0.00 -0.04 0.88 0.80 1x45A11 ALA 38 H -0.00 0.62 0.21 -0.55 8.40 8.68 1x45A11 ALA 38 HA -0.07 0.14 0.63 -0.75 4.34 4.29 1x45A11 ALA 38 HB3 0.01 -0.00 -0.16 -0.04 1.41 1.21 1x45A11 ASN 39 H -0.01 0.24 0.12 -0.55 8.53 8.33 1x45A11 ASN 39 HA -0.02 0.12 0.43 -0.75 4.76 4.54 1x45A11 ASN 39 HB2 -0.01 0.10 -0.41 -0.04 2.88 2.52 1x45A11 ASN 39 HB3 0.00 -0.08 -0.15 -0.04 2.79 2.53 1x45A11 ASN 39 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1x45A11 ASN 39 HD22 -0.01 0.06 0.01 -0.04 7.74 7.76 1x45A11 MET 40 H -0.00 0.26 0.10 -0.55 8.47 8.29 1x45A11 MET 40 HA 0.01 0.10 1.08 -0.75 4.52 4.95 1x45A11 MET 40 HB2 0.00 0.02 0.10 -0.04 2.15 2.23 1x45A11 MET 40 HB3 0.01 0.09 0.03 -0.04 2.03 2.11 1x45A11 MET 40 HG2 -0.00 0.01 -0.07 -0.04 2.63 2.53 1x45A11 MET 40 HG3 -0.01 -0.10 -0.28 -0.04 2.56 2.13 1x45A11 MET 40 HE3 -0.01 0.01 -0.20 -0.04 2.10 1.87 1x45A11 MET 41 H 0.02 0.39 0.16 -0.55 8.47 8.50 1x45A11 MET 41 HA 0.07 0.07 0.32 -0.75 4.52 4.22 1x45A11 MET 41 HB2 0.02 0.00 0.07 -0.04 2.15 2.20 1x45A11 MET 41 HB3 0.01 -0.14 0.08 -0.04 2.03 1.94 1x45A11 MET 41 HG2 0.03 0.05 -0.08 -0.04 2.63 2.59 1x45A11 MET 41 HG3 0.09 -0.04 -0.05 -0.04 2.56 2.52 1x45A11 MET 41 HE3 0.03 -0.01 -0.08 -0.04 2.10 1.99 1x45A11 HIS 42 H 0.26 0.14 0.10 -0.55 8.41 8.38 1x45A11 HIS 42 HA -0.00 0.21 0.62 -0.75 4.63 4.70 1x45A11 HIS 42 HB2 -0.00 0.05 0.19 -0.04 3.26 3.46 1x45A11 HIS 42 HB3 -0.00 -0.01 0.14 -0.04 3.20 3.29 1x45A11 HIS 42 HD2 -0.00 -0.09 -0.01 -0.04 6.97 6.83 1x45A11 HIS 42 HE1 -0.00 0.01 0.02 -0.04 7.75 7.73 1x45A11 GLY 43 H -0.05 -0.00 -0.83 -0.55 8.43 7.00 1x45A11 GLY 43 HA2 -0.11 0.11 0.23 -0.51 4.01 3.72 1x45A11 GLY 43 HA3 -0.26 0.11 0.50 -0.51 4.01 3.85 1x45A11 GLY 44 H -0.03 0.04 0.03 -0.55 8.43 7.92 1x45A11 GLY 44 HA2 -0.03 0.30 0.82 -0.51 4.01 4.59 1x45A11 GLY 44 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.85 1x45A11 PRO 45 HA -0.00 0.19 0.42 -0.51 4.44 4.53 1x45A11 PRO 45 HB2 0.01 0.03 -0.17 -0.04 2.28 2.11 1x45A11 PRO 45 HB3 0.00 0.06 0.04 -0.04 2.02 2.09 1x45A11 PRO 45 HG2 0.00 0.02 0.00 -0.04 2.03 2.02 1x45A11 PRO 45 HG3 0.00 0.33 0.07 -0.04 2.03 2.40 1x45A11 PRO 45 HD2 -0.00 -0.04 -0.23 -0.04 3.68 3.37 1x45A11 PRO 45 HD3 -0.01 0.22 0.15 -0.04 3.65 3.98 1x45A11 ALA 46 H 0.00 0.29 -0.14 -0.55 8.40 8.00 1x45A11 ALA 46 HA 0.00 0.09 0.50 -0.75 4.34 4.17 1x45A11 ALA 46 HB3 0.00 0.10 -0.00 -0.04 1.41 1.47 1x45A11 GLU 47 H -0.00 0.08 -0.16 -0.55 8.60 7.98 1x45A11 GLU 47 HA 0.00 0.05 0.37 -0.75 4.29 3.96 1x45A11 GLU 47 HB2 0.01 0.01 0.08 -0.04 2.09 2.14 1x45A11 GLU 47 HB3 -0.01 -0.20 0.10 -0.04 1.99 1.84 1x45A11 GLU 47 HG2 0.00 -0.07 -0.00 -0.04 2.34 2.23 1x45A11 GLU 47 HG3 0.00 0.04 -0.18 -0.04 2.34 2.16 1x45A11 LYS 48 H -0.01 0.18 -0.50 -0.55 8.42 7.54 1x45A11 LYS 48 HA -0.00 0.12 0.57 -0.75 4.32 4.26 1x45A11 LYS 48 HB2 -0.01 0.09 0.09 -0.04 1.87 2.00 1x45A11 LYS 48 HB3 -0.00 0.01 -0.05 -0.04 1.79 1.71 1x45A11 LYS 48 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1x45A11 LYS 48 HG3 -0.02 -0.08 -0.12 -0.04 1.46 1.20 1x45A11 LYS 48 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.58 1x45A11 LYS 48 HD3 -0.02 -0.04 -0.07 -0.04 1.68 1.50 1x45A11 LYS 48 HE2 -0.04 -0.09 -0.37 -0.04 2.99 2.45 1x45A11 LYS 48 HE3 -0.02 0.10 -0.31 -0.04 2.99 2.72 1x45A11 SER 49 H 0.00 0.24 -0.23 -0.55 8.46 7.93 1x45A11 SER 49 HA 0.01 0.07 0.42 -0.75 4.49 4.24 1x45A11 SER 49 HB2 0.02 -0.05 0.11 -0.04 3.95 3.99 1x45A11 SER 49 HB3 0.02 0.18 0.24 -0.04 3.93 4.32 1x45A11 GLY 50 H 0.00 0.30 -0.38 -0.55 8.43 7.81 1x45A11 GLY 50 HA2 0.00 0.03 0.25 -0.51 4.01 3.78 1x45A11 GLY 50 HA3 0.00 0.11 0.31 -0.51 4.01 3.92 1x45A11 LYS 51 H 0.01 -0.05 -0.57 -0.55 8.42 7.26 1x45A11 LYS 51 HA 0.01 0.24 0.54 -0.75 4.32 4.36 1x45A11 LYS 51 HB2 0.01 -0.12 -0.06 -0.04 1.87 1.65 1x45A11 LYS 51 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 1x45A11 LYS 51 HG2 0.02 0.22 -0.15 -0.04 1.46 1.51 1x45A11 LYS 51 HG3 0.04 -0.03 -0.06 -0.04 1.46 1.37 1x45A11 LYS 51 HD2 0.07 0.04 0.09 -0.04 1.69 1.85 1x45A11 LYS 51 HD3 0.05 -0.09 0.06 -0.04 1.68 1.66 1x45A11 LYS 51 HE2 0.02 0.04 -0.10 -0.04 2.99 2.92 1x45A11 LYS 51 HE3 0.03 0.18 -0.01 -0.04 2.99 3.15 1x45A11 LEU 52 H -0.00 0.02 -0.12 -0.55 8.37 7.72 1x45A11 LEU 52 HA -0.01 0.19 0.82 -0.75 4.35 4.59 1x45A11 LEU 52 HB2 -0.01 -0.07 -0.00 -0.04 1.64 1.51 1x45A11 LEU 52 HB3 -0.01 0.02 -0.08 -0.04 1.64 1.53 1x45A11 LEU 52 HG -0.01 -0.01 -0.13 -0.04 1.64 1.46 1x45A11 LEU 52 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 1x45A11 LEU 52 HD23 -0.00 0.03 -0.24 -0.04 0.89 0.63 1x45A11 ASN 53 H -0.02 0.14 0.11 -0.55 8.53 8.22 1x45A11 ASN 53 HA -0.02 0.16 0.56 -0.75 4.76 4.72 1x45A11 ASN 53 HB2 -0.02 -0.05 -0.15 -0.04 2.88 2.62 1x45A11 ASN 53 HB3 -0.02 0.06 0.03 -0.04 2.79 2.82 1x45A11 ASN 53 HD21 -0.01 0.09 -0.22 -0.04 7.03 6.86 1x45A11 ASN 53 HD22 -0.01 -0.02 -0.09 -0.04 7.74 7.58 1x45A11 ILE 54 H -0.03 0.20 0.06 -0.55 8.25 7.94 1x45A11 ILE 54 HA -0.04 0.05 0.32 -0.75 4.18 3.75 1x45A11 ILE 54 HB -0.05 0.01 0.16 -0.04 1.89 1.97 1x45A11 ILE 54 HG12 -0.02 -0.03 0.08 -0.04 1.49 1.47 1x45A11 ILE 54 HG13 -0.03 0.06 0.02 -0.04 1.21 1.22 1x45A11 ILE 54 HG23 -0.08 0.04 -0.08 -0.04 0.93 0.78 1x45A11 ILE 54 HD13 -0.03 -0.00 -0.21 -0.04 0.88 0.60 1x45A11 GLY 55 H -0.06 0.25 0.35 -0.55 8.43 8.42 1x45A11 GLY 55 HA2 -0.12 0.02 0.39 -0.51 4.01 3.78 1x45A11 GLY 55 HA3 -0.08 0.16 0.89 -0.51 4.01 4.46 1x45A11 ASP 56 H -0.03 0.64 0.08 -0.55 8.40 8.54 1x45A11 ASP 56 HA -0.02 -0.17 0.45 -0.75 4.63 4.14 1x45A11 ASP 56 HB2 -0.02 0.03 0.23 -0.04 2.71 2.91 1x45A11 ASP 56 HB3 -0.01 0.03 -0.03 -0.04 2.70 2.64 1x45A11 GLN 57 H -0.00 0.32 0.20 -0.55 8.47 8.44 1x45A11 GLN 57 HA 0.01 0.29 1.24 -0.75 4.36 5.15 1x45A11 GLN 57 HB2 0.03 -0.07 0.09 -0.04 2.15 2.16 1x45A11 GLN 57 HB3 0.02 -0.00 0.08 -0.04 2.02 2.08 1x45A11 GLN 57 HG2 0.01 0.07 0.11 -0.04 2.40 2.54 1x45A11 GLN 57 HG3 0.01 -0.01 -0.30 -0.04 2.39 2.04 1x45A11 GLN 57 HE21 0.02 -0.12 -0.02 -0.04 6.97 6.81 1x45A11 GLN 57 HE22 0.01 0.37 -0.15 -0.04 7.69 7.88 1x45A11 ILE 58 H 0.01 0.73 0.36 -0.55 8.25 8.80 1x45A11 ILE 58 HA -0.01 0.23 1.02 -0.75 4.18 4.67 1x45A11 ILE 58 HB -0.00 -0.03 0.04 -0.04 1.89 1.85 1x45A11 ILE 58 HG12 -0.01 -0.01 -0.20 -0.04 1.49 1.22 1x45A11 ILE 58 HG13 -0.00 0.01 -0.10 -0.04 1.21 1.07 1x45A11 ILE 58 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.75 1x45A11 ILE 58 HD13 -0.01 -0.00 -0.18 -0.04 0.88 0.65 1x45A11 MET 59 H -0.02 0.68 0.29 -0.55 8.47 8.88 1x45A11 MET 59 HA -0.00 0.06 0.54 -0.75 4.52 4.37 1x45A11 MET 59 HB2 -0.02 0.00 0.03 -0.04 2.15 2.12 1x45A11 MET 59 HB3 -0.01 -0.03 -0.06 -0.04 2.03 1.89 1x45A11 MET 59 HG2 -0.00 0.01 -0.11 -0.04 2.63 2.48 1x45A11 MET 59 HG3 -0.01 0.04 -0.12 -0.04 2.56 2.43 1x45A11 MET 59 HE3 0.00 -0.02 0.03 -0.04 2.10 2.07 1x45A11 SER 60 H -0.02 0.22 0.17 -0.55 8.46 8.28 1x45A11 SER 60 HA -0.01 0.25 0.53 -0.75 4.49 4.51 1x45A11 SER 60 HB2 -0.02 -0.17 -0.27 -0.04 3.95 3.45 1x45A11 SER 60 HB3 -0.01 0.11 -0.27 -0.04 3.93 3.71 1x45A11 ILE 61 H -0.02 0.33 0.03 -0.55 8.25 8.05 1x45A11 ILE 61 HA -0.04 0.14 1.00 -0.75 4.18 4.53 1x45A11 ILE 61 HB -0.01 0.06 0.12 -0.04 1.89 2.02 1x45A11 ILE 61 HG12 -0.02 0.01 -0.09 -0.04 1.49 1.35 1x45A11 ILE 61 HG13 -0.01 -0.09 -0.57 -0.04 1.21 0.49 1x45A11 ILE 61 HG23 -0.01 0.05 -0.14 -0.04 0.93 0.78 1x45A11 ILE 61 HD13 -0.00 0.01 -0.21 -0.04 0.88 0.64 1x45A11 ASN 62 H -0.05 0.41 0.23 -0.55 8.53 8.58 1x45A11 ASN 62 HA -0.02 0.02 0.35 -0.75 4.76 4.34 1x45A11 ASN 62 HB2 -0.00 0.16 -0.25 -0.04 2.88 2.74 1x45A11 ASN 62 HB3 0.01 0.00 0.25 -0.04 2.79 3.01 1x45A11 ASN 62 HD21 0.01 0.06 -0.00 -0.04 7.03 7.06 1x45A11 ASN 62 HD22 0.02 -0.03 0.08 -0.04 7.74 7.77 1x45A11 GLY 63 H -0.02 -0.10 -0.52 -0.55 8.43 7.23 1x45A11 GLY 63 HA2 -0.01 -0.03 0.17 -0.51 4.01 3.63 1x45A11 GLY 63 HA3 -0.00 0.25 0.76 -0.51 4.01 4.51 1x45A11 THR 64 H -0.01 -0.02 -0.31 -0.55 8.28 7.39 1x45A11 THR 64 HA -0.00 0.21 0.93 -0.75 4.39 4.78 1x45A11 THR 64 HB -0.01 -0.01 0.22 -0.04 4.32 4.48 1x45A11 THR 64 HG23 -0.00 0.04 -0.11 -0.04 1.22 1.11 1x45A11 SER 65 H -0.00 0.22 0.03 -0.55 8.46 8.16 1x45A11 SER 65 HA -0.01 0.03 0.48 -0.75 4.49 4.23 1x45A11 SER 65 HB2 -0.00 0.05 0.06 -0.04 3.95 4.02 1x45A11 SER 65 HB3 -0.00 0.01 0.07 -0.04 3.93 3.97 1x45A11 LEU 66 H -0.00 0.33 0.33 -0.55 8.37 8.48 1x45A11 LEU 66 HA 0.00 0.18 0.81 -0.75 4.35 4.59 1x45A11 LEU 66 HB2 0.00 0.05 -0.01 -0.04 1.64 1.65 1x45A11 LEU 66 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.56 1x45A11 LEU 66 HG -0.00 -0.06 -0.21 -0.04 1.64 1.32 1x45A11 LEU 66 HD13 -0.00 0.00 -0.24 -0.04 0.93 0.66 1x45A11 LEU 66 HD23 -0.00 0.05 -0.22 -0.04 0.89 0.68 1x45A11 VAL 67 H 0.00 0.05 0.14 -0.55 8.24 7.88 1x45A11 VAL 67 HA 0.01 0.04 0.21 -0.75 4.13 3.64 1x45A11 VAL 67 HB 0.00 -0.01 0.07 -0.04 2.12 2.14 1x45A11 VAL 67 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 1x45A11 VAL 67 HG23 0.00 0.02 -0.14 -0.04 0.95 0.78 1x45A11 GLY 68 H 0.00 0.30 0.17 -0.55 8.43 8.36 1x45A11 GLY 68 HA2 -0.00 -0.04 0.41 -0.51 4.01 3.87 1x45A11 GLY 68 HA3 -0.00 0.13 0.78 -0.51 4.01 4.41 1x45A11 LEU 69 H 0.00 0.60 -0.37 -0.55 8.37 8.05 1x45A11 LEU 69 HA -0.00 -0.00 0.44 -0.75 4.35 4.04 1x45A11 LEU 69 HB2 0.00 0.14 0.18 -0.04 1.64 1.92 1x45A11 LEU 69 HB3 0.00 -0.14 0.05 -0.04 1.64 1.52 1x45A11 LEU 69 HG 0.00 0.09 -0.03 -0.04 1.64 1.66 1x45A11 LEU 69 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1x45A11 LEU 69 HD23 0.00 -0.02 0.01 -0.04 0.89 0.83 1x45A11 PRO 70 HA -0.00 0.15 0.49 -0.51 4.44 4.57 1x45A11 PRO 70 HB2 0.00 -0.19 0.10 -0.04 2.28 2.15 1x45A11 PRO 70 HB3 -0.00 0.15 0.18 -0.04 2.02 2.30 1x45A11 PRO 70 HG2 0.00 -0.23 0.13 -0.04 2.03 1.90 1x45A11 PRO 70 HG3 -0.00 0.13 0.12 -0.04 2.03 2.24 1x45A11 PRO 70 HD2 0.00 0.08 0.26 -0.04 3.68 3.97 1x45A11 PRO 70 HD3 -0.00 0.25 0.25 -0.04 3.65 4.11 1x45A11 LEU 71 H 0.00 0.18 0.18 -0.55 8.37 8.19 1x45A11 LEU 71 HA 0.02 0.18 0.34 -0.75 4.35 4.13 1x45A11 LEU 71 HB2 0.02 0.02 0.09 -0.04 1.64 1.73 1x45A11 LEU 71 HB3 0.01 -0.02 0.12 -0.04 1.64 1.71 1x45A11 LEU 71 HG 0.02 0.03 -0.24 -0.04 1.64 1.41 1x45A11 LEU 71 HD13 0.04 -0.01 -0.27 -0.04 0.93 0.65 1x45A11 LEU 71 HD23 0.04 -0.04 0.05 -0.04 0.89 0.91 1x45A11 SER 72 H 0.01 0.07 -0.17 -0.55 8.46 7.82 1x45A11 SER 72 HA 0.01 0.11 0.39 -0.75 4.49 4.24 1x45A11 SER 72 HB2 0.00 -0.03 0.06 -0.04 3.95 3.94 1x45A11 SER 72 HB3 0.00 0.07 -0.00 -0.04 3.93 3.96 1x45A11 THR 73 H 0.00 0.05 -0.30 -0.55 8.28 7.49 1x45A11 THR 73 HA 0.00 0.07 0.43 -0.75 4.39 4.14 1x45A11 THR 73 HB 0.00 0.09 0.14 -0.04 4.32 4.52 1x45A11 THR 73 HG23 0.00 0.01 -0.11 -0.04 1.22 1.07 1x45A11 CYS 74 H 0.01 0.66 -0.08 -0.55 8.50 8.54 1x45A11 CYS 74 HA 0.00 0.04 0.25 -0.75 4.58 4.12 1x45A11 CYS 74 HB2 0.01 0.01 -0.03 -0.04 2.97 2.93 1x45A11 CYS 74 HB3 0.01 -0.05 -0.10 -0.04 2.97 2.78 1x45A11 GLN 75 H 0.01 0.40 -0.57 -0.55 8.47 7.76 1x45A11 GLN 75 HA 0.01 -0.01 0.33 -0.75 4.36 3.94 1x45A11 GLN 75 HB2 0.01 0.22 0.15 -0.04 2.15 2.49 1x45A11 GLN 75 HB3 0.01 -0.06 -0.02 -0.04 2.02 1.91 1x45A11 GLN 75 HG2 0.02 -0.10 0.01 -0.04 2.40 2.29 1x45A11 GLN 75 HG3 0.02 0.27 0.04 -0.04 2.39 2.67 1x45A11 GLN 75 HE21 0.02 0.05 -0.01 -0.04 6.97 6.99 1x45A11 GLN 75 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1x45A11 SER 76 H 0.01 0.46 -0.09 -0.55 8.46 8.29 1x45A11 SER 76 HA 0.01 -0.02 0.41 -0.75 4.49 4.12 1x45A11 SER 76 HB2 0.00 0.07 0.21 -0.04 3.95 4.20 1x45A11 SER 76 HB3 0.00 0.06 0.08 -0.04 3.93 4.03 1x45A11 ILE 77 H 0.00 0.46 -0.29 -0.55 8.25 7.88 1x45A11 ILE 77 HA 0.00 0.03 0.37 -0.75 4.18 3.83 1x45A11 ILE 77 HB 0.00 0.17 0.02 -0.04 1.89 2.03 1x45A11 ILE 77 HG12 0.00 -0.02 -0.02 -0.04 1.49 1.41 1x45A11 ILE 77 HG13 0.00 0.02 -0.03 -0.04 1.21 1.16 1x45A11 ILE 77 HG23 -0.00 -0.02 0.02 -0.04 0.93 0.89 1x45A11 ILE 77 HD13 0.00 -0.02 -0.12 -0.04 0.88 0.70 1x45A11 ILE 78 H 0.00 0.40 -0.56 -0.55 8.25 7.54 1x45A11 ILE 78 HA 0.00 0.13 0.72 -0.75 4.18 4.28 1x45A11 ILE 78 HB 0.01 0.10 0.10 -0.04 1.89 2.05 1x45A11 ILE 78 HG12 -0.00 -0.06 -0.12 -0.04 1.49 1.26 1x45A11 ILE 78 HG13 0.00 0.08 -0.18 -0.04 1.21 1.07 1x45A11 ILE 78 HG23 0.00 -0.04 -0.07 -0.04 0.93 0.78 1x45A11 ILE 78 HD13 0.01 -0.03 -0.26 -0.04 0.88 0.55 1x45A11 LYS 79 H 0.01 0.53 0.08 -0.55 8.42 8.48 1x45A11 LYS 79 HA 0.01 0.01 0.60 -0.75 4.32 4.17 1x45A11 LYS 79 HB2 0.01 -0.06 0.12 -0.04 1.87 1.89 1x45A11 LYS 79 HB3 0.01 0.07 0.06 -0.04 1.79 1.89 1x45A11 LYS 79 HG2 0.01 0.28 0.16 -0.04 1.46 1.87 1x45A11 LYS 79 HG3 0.01 -0.04 -0.31 -0.04 1.46 1.07 1x45A11 LYS 79 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1x45A11 LYS 79 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.59 1x45A11 LYS 79 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1x45A11 LYS 79 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1x45A11 GLY 80 H 0.00 0.42 -0.26 -0.55 8.43 8.04 1x45A11 GLY 80 HA2 0.01 0.06 0.52 -0.51 4.01 4.09 1x45A11 GLY 80 HA3 0.00 0.09 0.30 -0.51 4.01 3.89 1x45A11 LEU 81 H 0.01 0.21 -0.94 -0.55 8.37 7.10 1x45A11 LEU 81 HA 0.01 0.14 0.62 -0.75 4.35 4.36 1x45A11 LEU 81 HB2 0.01 0.04 -0.06 -0.04 1.64 1.59 1x45A11 LEU 81 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1x45A11 LEU 81 HG 0.00 0.02 -0.10 -0.04 1.64 1.52 1x45A11 LEU 81 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 1x45A11 LEU 81 HD23 0.00 -0.02 -0.16 -0.04 0.89 0.67 1x45A11 LYS 82 H 0.01 0.22 -0.30 -0.55 8.42 7.79 1x45A11 LYS 82 HA 0.01 0.43 0.46 -0.75 4.32 4.46 1x45A11 LYS 82 HB2 0.01 -0.10 0.00 -0.04 1.87 1.73 1x45A11 LYS 82 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 1x45A11 LYS 82 HG2 0.00 -0.22 -0.42 -0.04 1.46 0.78 1x45A11 LYS 82 HG3 0.00 0.08 -0.97 -0.04 1.46 0.54 1x45A11 LYS 82 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.55 1x45A11 LYS 82 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1x45A11 LYS 82 HE2 0.00 0.19 0.00 -0.04 2.99 3.15 1x45A11 LYS 82 HE3 0.01 -0.11 -0.09 -0.04 2.99 2.75 1x45A11 ASN 83 H 0.01 0.15 -0.32 -0.55 8.53 7.82 1x45A11 ASN 83 HA 0.01 -0.03 0.47 -0.75 4.76 4.45 1x45A11 ASN 83 HB2 0.01 0.07 -0.05 -0.04 2.88 2.87 1x45A11 ASN 83 HB3 0.01 -0.02 0.11 -0.04 2.79 2.84 1x45A11 ASN 83 HD21 0.00 -0.01 0.01 -0.04 7.03 7.00 1x45A11 ASN 83 HD22 0.00 -0.00 -0.00 -0.04 7.74 7.70 1x45A11 GLN 84 H 0.01 0.28 -0.89 -0.55 8.47 7.31 1x45A11 GLN 84 HA 0.01 0.08 0.88 -0.75 4.36 4.58 1x45A11 GLN 84 HB2 0.02 0.10 -0.13 -0.04 2.15 2.10 1x45A11 GLN 84 HB3 0.01 -0.03 -0.04 -0.04 2.02 1.92 1x45A11 GLN 84 HG2 0.01 -0.17 -0.09 -0.04 2.40 2.11 1x45A11 GLN 84 HG3 0.01 0.20 0.01 -0.04 2.39 2.57 1x45A11 GLN 84 HE21 0.01 0.26 0.08 -0.04 6.97 7.28 1x45A11 GLN 84 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.56 1x45A11 SER 85 H 0.01 0.05 0.09 -0.55 8.46 8.07 1x45A11 SER 85 HA 0.01 0.11 0.18 -0.75 4.49 4.03 1x45A11 SER 85 HB2 0.01 0.17 0.14 -0.04 3.95 4.24 1x45A11 SER 85 HB3 0.01 -0.16 0.16 -0.04 3.93 3.90 1x45A11 ARG 86 H 0.02 0.00 0.12 -0.55 8.46 8.06 1x45A11 ARG 86 HA 0.05 0.27 0.85 -0.75 4.34 4.76 1x45A11 ARG 86 HB2 0.02 -0.03 0.08 -0.04 1.90 1.94 1x45A11 ARG 86 HB3 0.05 -0.03 0.01 -0.04 1.80 1.79 1x45A11 ARG 86 HG2 0.08 0.05 -0.13 -0.04 1.67 1.62 1x45A11 ARG 86 HG3 0.01 -0.00 -0.07 -0.04 1.67 1.57 1x45A11 ARG 86 HD2 0.14 -0.04 -0.25 -0.04 3.22 3.03 1x45A11 ARG 86 HD3 0.28 0.03 -0.28 -0.04 3.22 3.21 1x45A11 VAL 87 H 0.09 0.45 0.20 -0.55 8.24 8.43 1x45A11 VAL 87 HA 0.06 0.12 0.81 -0.75 4.13 4.37 1x45A11 VAL 87 HB 0.02 -0.04 0.01 -0.04 2.12 2.06 1x45A11 VAL 87 HG13 0.00 -0.04 -0.09 -0.04 0.97 0.80 1x45A11 VAL 87 HG23 0.02 -0.01 -0.51 -0.04 0.95 0.41 1x45A11 LYS 88 H 0.02 0.19 0.15 -0.55 8.42 8.23 1x45A11 LYS 88 HA -0.36 0.34 1.09 -0.75 4.32 4.63 1x45A11 LYS 88 HB2 0.09 0.04 0.01 -0.04 1.87 1.97 1x45A11 LYS 88 HB3 -0.03 -0.04 0.15 -0.04 1.79 1.83 1x45A11 LYS 88 HG2 -0.27 -0.13 -0.31 -0.04 1.46 0.71 1x45A11 LYS 88 HG3 -1.00 0.11 -0.02 -0.04 1.46 0.51 1x45A11 LYS 88 HD2 0.13 0.05 -0.07 -0.04 1.69 1.76 1x45A11 LYS 88 HD3 0.02 0.00 -0.06 -0.04 1.68 1.60 1x45A11 LYS 88 HE2 -0.04 -0.07 -0.14 -0.04 2.99 2.69 1x45A11 LYS 88 HE3 -0.14 -0.03 -0.12 -0.04 2.99 2.66 1x45A11 LEU 89 H -0.31 0.86 0.38 -0.55 8.37 8.76 1x45A11 LEU 89 HA -0.10 -0.06 0.82 -0.75 4.35 4.26 1x45A11 LEU 89 HB2 -0.08 -0.02 -0.11 -0.04 1.64 1.39 1x45A11 LEU 89 HB3 -0.05 0.12 0.12 -0.04 1.64 1.78 1x45A11 LEU 89 HG -0.07 -0.10 -0.73 -0.04 1.64 0.70 1x45A11 LEU 89 HD13 -0.03 0.00 -0.16 -0.04 0.93 0.70 1x45A11 LEU 89 HD23 -0.03 0.07 -0.14 -0.04 0.89 0.74 1x45A11 ASN 90 H -0.07 0.34 0.17 -0.55 8.53 8.43 1x45A11 ASN 90 HA -0.09 0.19 0.83 -0.75 4.76 4.94 1x45A11 ASN 90 HB2 -0.06 -0.03 0.00 -0.04 2.88 2.76 1x45A11 ASN 90 HB3 -0.04 -0.20 0.13 -0.04 2.79 2.65 1x45A11 ASN 90 HD21 -0.02 0.07 -0.09 -0.04 7.03 6.95 1x45A11 ASN 90 HD22 -0.03 -0.04 -0.09 -0.04 7.74 7.55 1x45A11 ILE 91 H -0.05 0.58 0.24 -0.55 8.25 8.47 1x45A11 ILE 91 HA -0.02 0.27 1.07 -0.75 4.18 4.74 1x45A11 ILE 91 HB -0.02 0.01 0.08 -0.04 1.89 1.92 1x45A11 ILE 91 HG12 -0.05 0.03 -0.25 -0.04 1.49 1.19 1x45A11 ILE 91 HG13 -0.03 0.03 -0.17 -0.04 1.21 1.00 1x45A11 ILE 91 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.79 1x45A11 ILE 91 HD13 -0.03 0.01 -0.28 -0.04 0.88 0.55 1x45A11 VAL 92 H -0.01 0.75 0.30 -0.55 8.24 8.73 1x45A11 VAL 92 HA -0.01 0.05 0.83 -0.75 4.13 4.25 1x45A11 VAL 92 HB -0.00 -0.03 0.04 -0.04 2.12 2.09 1x45A11 VAL 92 HG13 0.00 0.05 -0.12 -0.04 0.97 0.86 1x45A11 VAL 92 HG23 -0.01 -0.01 -0.32 -0.04 0.95 0.58 1x45A11 SER 93 H -0.01 0.10 0.15 -0.55 8.46 8.15 1x45A11 SER 93 HA -0.01 -0.14 0.39 -0.75 4.49 3.98 1x45A11 SER 93 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.97 1x45A11 SER 93 HB3 -0.00 -0.00 0.17 -0.04 3.93 4.05 1x45A11 GLY 94 H -0.01 -0.08 0.12 -0.55 8.43 7.92 1x45A11 GLY 94 HA2 0.02 0.03 0.39 -0.51 4.01 3.94 1x45A11 GLY 94 HA3 0.00 0.12 0.38 -0.51 4.01 4.01 1x45A11 PRO 95 HA 0.02 0.09 0.45 -0.51 4.44 4.49 1x45A11 PRO 95 HB2 0.05 0.08 -0.08 -0.04 2.28 2.29 1x45A11 PRO 95 HB3 0.05 0.09 -0.03 -0.04 2.02 2.10 1x45A11 PRO 95 HG2 0.06 0.06 0.04 -0.04 2.03 2.15 1x45A11 PRO 95 HG3 0.12 -0.04 -0.32 -0.04 2.03 1.75 1x45A11 PRO 95 HD2 0.03 0.15 0.18 -0.04 3.68 4.00 1x45A11 PRO 95 HD3 0.06 0.03 0.12 -0.04 3.65 3.81 1x45A11 SER 96 H -0.00 0.20 -0.05 -0.55 8.46 8.06 1x45A11 SER 96 HA -0.01 0.08 0.38 -0.75 4.49 4.18 1x45A11 SER 96 HB2 0.01 0.10 -0.37 -0.04 3.95 3.65 1x45A11 SER 96 HB3 -0.01 -0.00 -0.17 -0.04 3.93 3.71 1x45A11 SER 97 H -0.03 0.14 0.07 -0.55 8.46 8.09 1x45A11 SER 97 HA -0.08 0.05 0.55 -0.75 4.49 4.26 1x45A11 SER 97 HB2 -0.04 -0.01 0.14 -0.04 3.95 4.00 1x45A11 SER 97 HB3 -0.05 0.06 -0.01 -0.04 3.93 3.89 1x45A11 GLY 98 H -0.14 0.12 0.09 -0.55 8.43 7.95 1x45A11 GLY 98 HA2 -0.11 0.25 0.73 -0.51 4.01 4.36 1x45A11 GLY 98 HA3 -0.24 0.05 0.13 -0.51 4.01 3.45