============================================================================= 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. HIS 3 0.900 -72.861 -39.175 10.302 -99.200 -91.000 HIS 8 0.900 -58.299 -30.667 3.296 -99.200 -91.000 TYR 48 0.840 12.955 -4.187 -1.817 -99.200 -91.000 HIS 79 0.900 7.525 -1.339 -19.995 -99.200 -91.000 TRP 91 1.040 4.942 13.695 -8.295 -99.200 -91.000 TRP6 91 1.020 5.198 14.751 -10.427 -99.200 -91.000 HIS 108 0.900 13.336 2.341 -7.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9lA11 MET 1 HA 0.02 -0.07 0.19 -0.75 4.52 3.91 1x9lA11 MET 1 HB2 0.01 -0.01 -0.00 -0.04 2.15 2.11 1x9lA11 MET 1 HB3 0.01 -0.07 0.03 -0.04 2.03 1.97 1x9lA11 MET 1 HG2 0.01 -0.01 0.05 -0.04 2.63 2.63 1x9lA11 MET 1 HG3 0.01 0.00 0.04 -0.04 2.56 2.57 1x9lA11 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1x9lA11 GLY 2 H 0.03 -0.01 0.05 -0.55 8.43 7.96 1x9lA11 GLY 2 HA2 0.04 -0.04 0.40 -0.51 4.01 3.89 1x9lA11 GLY 2 HA3 0.02 0.12 0.60 -0.51 4.01 4.24 1x9lA11 HIS 3 H 0.04 0.32 0.23 -0.55 8.41 8.46 1x9lA11 HIS 3 HA 0.00 0.11 0.41 -0.75 4.63 4.40 1x9lA11 HIS 3 HB2 0.00 0.18 -0.02 -0.04 3.26 3.38 1x9lA11 HIS 3 HB3 -0.00 -0.08 -0.11 -0.04 3.20 2.97 1x9lA11 HIS 3 HD2 0.00 0.03 0.11 -0.04 6.97 7.07 1x9lA11 HIS 3 HE1 0.00 -0.04 -0.14 -0.04 7.75 7.52 1x9lA11 THR 4 H -1.14 0.42 0.25 -0.55 8.28 7.25 1x9lA11 THR 4 HA -0.25 0.08 0.23 -0.75 4.39 3.70 1x9lA11 THR 4 HB -0.11 0.17 0.16 -0.04 4.32 4.49 1x9lA11 THR 4 HG23 -0.12 0.01 -0.14 -0.04 1.22 0.92 1x9lA11 MET 5 H -0.11 0.11 -0.01 -0.55 8.47 7.92 1x9lA11 MET 5 HA -0.07 0.13 0.50 -0.75 4.52 4.33 1x9lA11 MET 5 HB2 0.03 0.10 -0.15 -0.04 2.15 2.08 1x9lA11 MET 5 HB3 0.02 -0.04 0.06 -0.04 2.03 2.03 1x9lA11 MET 5 HG2 0.01 0.01 -0.04 -0.04 2.63 2.57 1x9lA11 MET 5 HG3 0.02 0.04 0.06 -0.04 2.56 2.64 1x9lA11 MET 5 HE3 0.12 -0.00 -0.01 -0.04 2.10 2.17 1x9lA11 PRO 6 HA -0.01 0.07 0.56 -0.51 4.44 4.55 1x9lA11 PRO 6 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.27 1x9lA11 PRO 6 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.07 1x9lA11 PRO 6 HG2 -0.02 0.06 0.10 -0.04 2.03 2.13 1x9lA11 PRO 6 HG3 -0.03 0.04 0.05 -0.04 2.03 2.05 1x9lA11 PRO 6 HD2 -0.05 0.15 0.10 -0.04 3.68 3.84 1x9lA11 PRO 6 HD3 -0.06 0.01 0.09 -0.04 3.65 3.64 1x9lA11 ALA 7 H 0.01 0.31 0.28 -0.55 8.40 8.45 1x9lA11 ALA 7 HA 0.04 0.08 0.46 -0.75 4.34 4.16 1x9lA11 ALA 7 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40 1x9lA11 HIS 8 H 0.09 0.41 0.25 -0.55 8.41 8.62 1x9lA11 HIS 8 HA -0.00 0.08 0.36 -0.75 4.63 4.32 1x9lA11 HIS 8 HB2 -0.00 0.12 -0.03 -0.04 3.26 3.31 1x9lA11 HIS 8 HB3 -0.00 0.00 -0.04 -0.04 3.20 3.12 1x9lA11 HIS 8 HD2 -0.00 0.00 0.00 -0.04 6.97 6.93 1x9lA11 HIS 8 HE1 -0.00 0.04 -0.02 -0.04 7.75 7.72 1x9lA11 THR 9 H 0.21 0.12 0.01 -0.55 8.28 8.08 1x9lA11 THR 9 HA -0.11 0.12 0.47 -0.75 4.39 4.12 1x9lA11 THR 9 HB 0.01 0.13 0.02 -0.04 4.32 4.44 1x9lA11 THR 9 HG23 0.06 -0.02 -0.11 -0.04 1.22 1.11 1x9lA11 PRO 10 HA -0.07 0.08 0.46 -0.51 4.44 4.40 1x9lA11 PRO 10 HB2 -0.10 0.09 0.03 -0.04 2.28 2.26 1x9lA11 PRO 10 HB3 -0.22 -0.02 0.12 -0.04 2.02 1.85 1x9lA11 PRO 10 HG2 -0.18 0.05 0.11 -0.04 2.03 1.97 1x9lA11 PRO 10 HG3 -0.32 0.02 0.06 -0.04 2.03 1.75 1x9lA11 PRO 10 HD2 -0.30 0.14 0.08 -0.04 3.68 3.55 1x9lA11 PRO 10 HD3 -1.20 0.00 0.09 -0.04 3.65 2.50 1x9lA11 PRO 11 HA -0.03 0.09 0.51 -0.51 4.44 4.51 1x9lA11 PRO 11 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.21 1x9lA11 PRO 11 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1x9lA11 PRO 11 HG2 0.00 -0.00 0.08 -0.04 2.03 2.07 1x9lA11 PRO 11 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 1x9lA11 PRO 11 HD2 0.01 0.02 0.28 -0.04 3.68 3.94 1x9lA11 PRO 11 HD3 0.01 0.29 0.35 -0.04 3.65 4.25 1x9lA11 ALA 12 H -0.02 0.29 0.21 -0.55 8.40 8.34 1x9lA11 ALA 12 HA -0.01 0.07 0.47 -0.75 4.34 4.12 1x9lA11 ALA 12 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.37 1x9lA11 GLN 13 H -0.00 0.35 0.22 -0.55 8.47 8.49 1x9lA11 GLN 13 HA -0.01 0.08 0.44 -0.75 4.36 4.12 1x9lA11 GLN 13 HB2 -0.00 0.02 0.11 -0.04 2.15 2.24 1x9lA11 GLN 13 HB3 -0.01 0.15 0.09 -0.04 2.02 2.21 1x9lA11 GLN 13 HG2 -0.00 -0.09 -0.27 -0.04 2.40 2.00 1x9lA11 GLN 13 HG3 -0.00 0.01 -0.19 -0.04 2.39 2.16 1x9lA11 GLN 13 HE21 -0.00 -0.01 -0.08 -0.04 6.97 6.83 1x9lA11 GLN 13 HE22 -0.00 0.00 -0.05 -0.04 7.69 7.60 1x9lA11 THR 14 H -0.00 0.42 0.26 -0.55 8.28 8.41 1x9lA11 THR 14 HA -0.00 0.08 0.26 -0.75 4.39 3.98 1x9lA11 THR 14 HB -0.00 0.19 0.17 -0.04 4.32 4.63 1x9lA11 THR 14 HG23 -0.00 0.00 -0.15 -0.04 1.22 1.03 1x9lA11 ALA 15 H -0.00 0.11 0.03 -0.55 8.40 8.00 1x9lA11 ALA 15 HA -0.00 0.12 0.46 -0.75 4.34 4.17 1x9lA11 ALA 15 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1x9lA11 PRO 16 HA -0.00 0.07 0.59 -0.51 4.44 4.59 1x9lA11 PRO 16 HB2 -0.00 0.05 0.00 -0.04 2.28 2.29 1x9lA11 PRO 16 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1x9lA11 PRO 16 HG2 -0.00 0.06 0.13 -0.04 2.03 2.17 1x9lA11 PRO 16 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 1x9lA11 PRO 16 HD2 -0.00 0.15 0.10 -0.04 3.68 3.89 1x9lA11 PRO 16 HD3 -0.00 -0.00 0.13 -0.04 3.65 3.73 1x9lA11 ALA 17 H -0.00 0.30 0.28 -0.55 8.40 8.43 1x9lA11 ALA 17 HA -0.00 0.07 0.49 -0.75 4.34 4.15 1x9lA11 ALA 17 HB3 -0.00 0.03 -0.05 -0.04 1.41 1.35 1x9lA11 ALA 18 H -0.00 0.37 0.23 -0.55 8.40 8.45 1x9lA11 ALA 18 HA -0.00 0.08 0.41 -0.75 4.34 4.08 1x9lA11 ALA 18 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1x9lA11 GLN 19 H -0.00 0.36 0.24 -0.55 8.47 8.52 1x9lA11 GLN 19 HA -0.00 0.09 0.47 -0.75 4.36 4.17 1x9lA11 GLN 19 HB2 -0.00 0.10 -0.08 -0.04 2.15 2.13 1x9lA11 GLN 19 HB3 -0.00 -0.03 -0.05 -0.04 2.02 1.90 1x9lA11 GLN 19 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.34 1x9lA11 GLN 19 HG3 0.00 0.03 -0.01 -0.04 2.39 2.37 1x9lA11 GLN 19 HE21 -0.00 0.54 0.27 -0.04 6.97 7.74 1x9lA11 GLN 19 HE22 -0.00 -0.05 0.13 -0.04 7.69 7.73 1x9lA11 LYS 20 H -0.00 0.40 0.27 -0.55 8.42 8.53 1x9lA11 LYS 20 HA 0.00 0.08 0.30 -0.75 4.32 3.95 1x9lA11 LYS 20 HB2 0.00 -0.06 -0.11 -0.04 1.87 1.67 1x9lA11 LYS 20 HB3 0.00 0.04 0.09 -0.04 1.79 1.87 1x9lA11 LYS 20 HG2 0.00 -0.01 0.18 -0.04 1.46 1.60 1x9lA11 LYS 20 HG3 0.00 0.19 0.33 -0.04 1.46 1.93 1x9lA11 LYS 20 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1x9lA11 LYS 20 HD3 0.00 -0.00 0.06 -0.04 1.68 1.69 1x9lA11 LYS 20 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 1x9lA11 LYS 20 HE3 0.00 -0.05 -0.07 -0.04 2.99 2.83 1x9lA11 ALA 21 H 0.00 0.37 0.25 -0.55 8.40 8.48 1x9lA11 ALA 21 HA 0.00 0.10 0.47 -0.75 4.34 4.15 1x9lA11 ALA 21 HB3 0.00 0.03 0.00 -0.04 1.41 1.40 1x9lA11 GLY 22 H 0.00 0.38 0.26 -0.55 8.43 8.52 1x9lA11 GLY 22 HA2 0.00 0.08 0.45 -0.51 4.01 4.03 1x9lA11 GLY 22 HA3 0.00 0.06 0.38 -0.51 4.01 3.94 1x9lA11 ALA 23 H 0.00 0.37 0.24 -0.55 8.40 8.47 1x9lA11 ALA 23 HA 0.00 0.11 0.51 -0.75 4.34 4.21 1x9lA11 ALA 23 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1x9lA11 GLN 24 H 0.00 0.07 0.14 -0.55 8.47 8.13 1x9lA11 GLN 24 HA 0.00 0.01 0.36 -0.75 4.36 3.98 1x9lA11 GLN 24 HB2 0.00 0.17 0.19 -0.04 2.15 2.48 1x9lA11 GLN 24 HB3 0.00 0.01 0.22 -0.04 2.02 2.22 1x9lA11 GLN 24 HG2 0.00 0.00 0.02 -0.04 2.40 2.38 1x9lA11 GLN 24 HG3 0.00 -0.11 -0.35 -0.04 2.39 1.89 1x9lA11 GLN 24 HE21 0.00 0.02 0.05 -0.04 6.97 7.00 1x9lA11 GLN 24 HE22 0.00 -0.01 0.01 -0.04 7.69 7.66 1x9lA11 ALA 25 H 0.00 0.34 0.27 -0.55 8.40 8.46 1x9lA11 ALA 25 HA 0.00 0.14 0.45 -0.75 4.34 4.18 1x9lA11 ALA 25 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 1x9lA11 LEU 26 H 0.00 0.31 0.16 -0.55 8.37 8.30 1x9lA11 LEU 26 HA 0.00 0.12 0.75 -0.75 4.35 4.48 1x9lA11 LEU 26 HB2 0.00 0.02 -0.13 -0.04 1.64 1.50 1x9lA11 LEU 26 HB3 0.00 0.09 0.05 -0.04 1.64 1.74 1x9lA11 LEU 26 HG 0.00 0.12 0.03 -0.04 1.64 1.75 1x9lA11 LEU 26 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 1x9lA11 LEU 26 HD23 0.00 -0.06 -0.13 -0.04 0.89 0.67 1x9lA11 PRO 27 HA 0.00 0.10 0.58 -0.51 4.44 4.61 1x9lA11 PRO 27 HB2 0.01 0.00 -0.06 -0.04 2.28 2.19 1x9lA11 PRO 27 HB3 0.01 0.06 0.06 -0.04 2.02 2.10 1x9lA11 PRO 27 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 1x9lA11 PRO 27 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 1x9lA11 PRO 27 HD2 0.00 0.12 0.23 -0.04 3.68 3.99 1x9lA11 PRO 27 HD3 0.00 0.14 0.11 -0.04 3.65 3.86 1x9lA11 VAL 28 H 0.00 0.15 -0.00 -0.55 8.24 7.84 1x9lA11 VAL 28 HA 0.00 0.23 0.26 -0.75 4.13 3.86 1x9lA11 VAL 28 HB -0.00 0.01 0.01 -0.04 2.12 2.09 1x9lA11 VAL 28 HG13 -0.00 -0.03 -0.10 -0.04 0.97 0.79 1x9lA11 VAL 28 HG23 0.00 0.06 0.01 -0.04 0.95 0.97 1x9lA11 THR 29 H 0.01 0.75 -0.27 -0.55 8.28 8.21 1x9lA11 THR 29 HA 0.01 0.08 0.78 -0.75 4.39 4.50 1x9lA11 THR 29 HB 0.01 0.02 0.05 -0.04 4.32 4.36 1x9lA11 THR 29 HG23 0.01 -0.02 -0.32 -0.04 1.22 0.86 1x9lA11 VAL 30 H 0.01 0.14 0.03 -0.55 8.24 7.87 1x9lA11 VAL 30 HA 0.01 0.23 0.76 -0.75 4.13 4.38 1x9lA11 VAL 30 HB 0.01 0.06 0.00 -0.04 2.12 2.15 1x9lA11 VAL 30 HG13 0.01 0.00 0.10 -0.04 0.97 1.04 1x9lA11 VAL 30 HG23 0.01 0.00 0.08 -0.04 0.95 1.00 1x9lA11 GLN 31 H 0.01 0.15 -0.17 -0.55 8.47 7.93 1x9lA11 GLN 31 HA 0.02 0.12 0.89 -0.75 4.36 4.63 1x9lA11 GLN 31 HB2 0.02 -0.11 0.03 -0.04 2.15 2.05 1x9lA11 GLN 31 HB3 0.02 0.01 0.01 -0.04 2.02 2.02 1x9lA11 GLN 31 HG2 0.02 0.29 -0.14 -0.04 2.40 2.53 1x9lA11 GLN 31 HG3 0.02 -0.06 -0.05 -0.04 2.39 2.26 1x9lA11 GLN 31 HE21 0.02 -0.03 0.06 -0.04 6.97 6.98 1x9lA11 GLN 31 HE22 0.02 -0.00 0.02 -0.04 7.69 7.68 1x9lA11 GLY 32 H 0.02 0.07 0.04 -0.55 8.43 8.01 1x9lA11 GLY 32 HA2 0.02 0.15 0.71 -0.51 4.01 4.38 1x9lA11 GLY 32 HA3 0.02 0.01 0.40 -0.51 4.01 3.93 1x9lA11 ALA 33 H 0.02 0.32 0.21 -0.55 8.40 8.40 1x9lA11 ALA 33 HA 0.04 0.03 0.25 -0.75 4.34 3.91 1x9lA11 ALA 33 HB3 0.03 0.04 -0.09 -0.04 1.41 1.35 1x9lA11 THR 34 H 0.06 0.28 0.25 -0.55 8.28 8.33 1x9lA11 THR 34 HA 0.02 0.16 0.62 -0.75 4.39 4.43 1x9lA11 THR 34 HB -0.01 0.11 0.23 -0.04 4.32 4.62 1x9lA11 THR 34 HG23 0.02 -0.02 0.01 -0.04 1.22 1.19 1x9lA11 VAL 35 H 0.01 0.82 0.40 -0.55 8.24 8.91 1x9lA11 VAL 35 HA 0.10 0.19 0.97 -0.75 4.13 4.63 1x9lA11 VAL 35 HB 0.01 -0.08 -0.01 -0.04 2.12 2.00 1x9lA11 VAL 35 HG13 0.03 0.04 -0.15 -0.04 0.97 0.85 1x9lA11 VAL 35 HG23 0.03 0.00 -0.31 -0.04 0.95 0.63 1x9lA11 ALA 36 H 0.08 0.46 0.22 -0.55 8.40 8.61 1x9lA11 ALA 36 HA -0.17 0.28 0.46 -0.75 4.34 4.16 1x9lA11 ALA 36 HB3 -0.12 -0.04 0.17 -0.04 1.41 1.38 1x9lA11 ALA 37 H -0.03 0.43 -0.55 -0.55 8.40 7.71 1x9lA11 ALA 37 HA -0.01 -0.04 0.05 -0.75 4.34 3.59 1x9lA11 ALA 37 HB3 -0.02 0.06 -0.10 -0.04 1.41 1.30 1x9lA11 VAL 38 H -0.01 0.15 0.10 -0.55 8.24 7.94 1x9lA11 VAL 38 HA 0.00 0.26 0.72 -0.75 4.13 4.35 1x9lA11 VAL 38 HB -0.00 -0.09 0.13 -0.04 2.12 2.12 1x9lA11 VAL 38 HG13 0.00 0.06 -0.12 -0.04 0.97 0.87 1x9lA11 VAL 38 HG23 0.00 -0.03 -0.11 -0.04 0.95 0.77 1x9lA11 PRO 39 HA -0.01 0.05 0.60 -0.51 4.44 4.57 1x9lA11 PRO 39 HB2 0.01 0.01 -0.07 -0.04 2.28 2.19 1x9lA11 PRO 39 HB3 0.00 -0.03 0.10 -0.04 2.02 2.05 1x9lA11 PRO 39 HG2 0.03 -0.02 0.07 -0.04 2.03 2.06 1x9lA11 PRO 39 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 1x9lA11 PRO 39 HD2 0.01 0.33 0.29 -0.04 3.68 4.27 1x9lA11 PRO 39 HD3 0.01 0.21 0.00 -0.04 3.65 3.83 1x9lA11 PRO 40 HA -0.00 0.09 0.43 -0.51 4.44 4.46 1x9lA11 PRO 40 HB2 0.00 0.01 0.21 -0.04 2.28 2.45 1x9lA11 PRO 40 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 1x9lA11 PRO 40 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1x9lA11 PRO 40 HG3 -0.00 0.02 0.10 -0.04 2.03 2.10 1x9lA11 PRO 40 HD2 -0.00 0.07 0.16 -0.04 3.68 3.87 1x9lA11 PRO 40 HD3 -0.01 0.14 0.19 -0.04 3.65 3.93 1x9lA11 SER 41 H 0.00 0.79 -0.29 -0.55 8.46 8.42 1x9lA11 SER 41 HA 0.01 0.03 0.50 -0.75 4.49 4.27 1x9lA11 SER 41 HB2 0.01 -0.03 0.11 -0.04 3.95 3.99 1x9lA11 SER 41 HB3 0.01 0.09 -0.19 -0.04 3.93 3.79 1x9lA11 ILE 42 H 0.00 0.07 0.05 -0.55 8.25 7.82 1x9lA11 ILE 42 HA 0.00 0.00 0.37 -0.75 4.18 3.80 1x9lA11 ILE 42 HB 0.01 0.19 0.14 -0.04 1.89 2.19 1x9lA11 ILE 42 HG12 0.01 -0.00 -0.05 -0.04 1.49 1.41 1x9lA11 ILE 42 HG13 0.01 -0.06 -0.49 -0.04 1.21 0.62 1x9lA11 ILE 42 HG23 0.01 -0.00 0.02 -0.04 0.93 0.91 1x9lA11 ILE 42 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 1x9lA11 ARG 43 H 0.01 0.12 0.10 -0.55 8.46 8.13 1x9lA11 ARG 43 HA 0.01 0.18 0.48 -0.75 4.34 4.24 1x9lA11 ARG 43 HB2 0.01 -0.05 0.12 -0.04 1.90 1.93 1x9lA11 ARG 43 HB3 0.00 0.02 0.09 -0.04 1.80 1.87 1x9lA11 ARG 43 HG2 0.01 -0.04 0.05 -0.04 1.67 1.65 1x9lA11 ARG 43 HG3 0.01 -0.11 -0.00 -0.04 1.67 1.52 1x9lA11 ARG 43 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1x9lA11 ARG 43 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 1x9lA11 ASP 44 H 0.01 0.75 -0.50 -0.55 8.40 8.11 1x9lA11 ASP 44 HA 0.01 -0.03 0.76 -0.75 4.63 4.62 1x9lA11 ASP 44 HB2 0.02 -0.01 0.14 -0.04 2.71 2.82 1x9lA11 ASP 44 HB3 0.01 -0.06 0.02 -0.04 2.70 2.63 1x9lA11 THR 45 H 0.01 0.22 0.07 -0.55 8.28 8.02 1x9lA11 THR 45 HA 0.01 0.14 0.33 -0.75 4.39 4.11 1x9lA11 THR 45 HB 0.01 0.22 0.01 -0.04 4.32 4.53 1x9lA11 THR 45 HG23 0.02 -0.05 -0.29 -0.04 1.22 0.86 1x9lA11 ALA 46 H 0.07 0.29 0.22 -0.55 8.40 8.43 1x9lA11 ALA 46 HA -0.05 0.20 0.75 -0.75 4.34 4.48 1x9lA11 ALA 46 HB3 -0.33 0.02 -0.14 -0.04 1.41 0.92 1x9lA11 ALA 47 H 0.01 0.31 0.25 -0.55 8.40 8.43 1x9lA11 ALA 47 HA 0.15 0.21 1.06 -0.75 4.34 5.00 1x9lA11 ALA 47 HB3 0.06 -0.03 0.11 -0.04 1.41 1.51 1x9lA11 TYR 48 H 0.20 0.62 0.19 -0.55 8.29 8.75 1x9lA11 TYR 48 HA 0.01 0.37 0.82 -0.75 4.56 5.00 1x9lA11 TYR 48 HB2 -0.00 -0.03 0.03 -0.04 3.06 3.01 1x9lA11 TYR 48 HB3 0.00 0.01 0.06 -0.04 2.98 3.01 1x9lA11 TYR 48 HD2 -0.01 0.02 -0.29 -0.04 7.15 6.82 1x9lA11 TYR 48 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.78 1x9lA11 MET 49 H 0.04 0.80 0.30 -0.55 8.47 9.06 1x9lA11 MET 49 HA 0.06 0.08 0.37 -0.75 4.52 4.28 1x9lA11 MET 49 HB2 0.05 -0.05 -0.29 -0.04 2.15 1.83 1x9lA11 MET 49 HB3 0.04 0.02 -0.01 -0.04 2.03 2.04 1x9lA11 MET 49 HG2 0.03 0.20 -0.18 -0.04 2.63 2.64 1x9lA11 MET 49 HG3 0.03 -0.04 0.17 -0.04 2.56 2.68 1x9lA11 MET 49 HE3 0.04 0.05 0.04 -0.04 2.10 2.19 1x9lA11 THR 50 H 0.03 0.22 0.14 -0.55 8.28 8.11 1x9lA11 THR 50 HA 0.01 0.06 0.81 -0.75 4.39 4.52 1x9lA11 THR 50 HB 0.02 -0.05 0.01 -0.04 4.32 4.25 1x9lA11 THR 50 HG23 0.01 0.03 -0.27 -0.04 1.22 0.95 1x9lA11 LEU 51 H 0.01 0.58 0.20 -0.55 8.37 8.61 1x9lA11 LEU 51 HA 0.01 0.02 0.75 -0.75 4.35 4.38 1x9lA11 LEU 51 HB2 -0.00 -0.09 0.17 -0.04 1.64 1.67 1x9lA11 LEU 51 HB3 0.00 0.11 0.08 -0.04 1.64 1.80 1x9lA11 LEU 51 HG 0.01 0.02 0.07 -0.04 1.64 1.70 1x9lA11 LEU 51 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 1x9lA11 LEU 51 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.78 1x9lA11 THR 52 H 0.01 0.13 0.02 -0.55 8.28 7.89 1x9lA11 THR 52 HA 0.00 0.16 0.53 -0.75 4.39 4.33 1x9lA11 THR 52 HB 0.01 -0.10 0.09 -0.04 4.32 4.27 1x9lA11 THR 52 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.08 1x9lA11 ASN 53 H -0.00 0.38 -0.07 -0.55 8.53 8.29 1x9lA11 ASN 53 HA -0.00 0.10 0.46 -0.75 4.76 4.56 1x9lA11 ASN 53 HB2 -0.01 0.15 -0.62 -0.04 2.88 2.36 1x9lA11 ASN 53 HB3 -0.01 -0.18 0.14 -0.04 2.79 2.70 1x9lA11 ASN 53 HD21 -0.01 0.42 0.08 -0.04 7.03 7.48 1x9lA11 ASN 53 HD22 -0.02 0.31 0.11 -0.04 7.74 8.10 1x9lA11 LYS 54 H 0.00 0.69 -0.26 -0.55 8.42 8.30 1x9lA11 LYS 54 HA -0.00 0.10 0.50 -0.75 4.32 4.17 1x9lA11 LYS 54 HB2 0.00 -0.03 -0.05 -0.04 1.87 1.75 1x9lA11 LYS 54 HB3 0.00 0.07 0.08 -0.04 1.79 1.90 1x9lA11 LYS 54 HG2 0.00 0.01 0.09 -0.04 1.46 1.52 1x9lA11 LYS 54 HG3 0.00 0.00 0.01 -0.04 1.46 1.43 1x9lA11 LYS 54 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 1x9lA11 LYS 54 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1x9lA11 LYS 54 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 1x9lA11 LYS 54 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1x9lA11 SER 55 H -0.00 0.36 -0.26 -0.55 8.46 8.02 1x9lA11 SER 55 HA -0.00 0.08 0.44 -0.75 4.49 4.26 1x9lA11 SER 55 HB2 0.00 0.20 -0.45 -0.04 3.95 3.66 1x9lA11 SER 55 HB3 -0.00 -0.15 -0.30 -0.04 3.93 3.43 1x9lA11 ASP 56 H -0.00 0.05 0.04 -0.55 8.40 7.94 1x9lA11 ASP 56 HA -0.01 -0.24 0.51 -0.75 4.63 4.14 1x9lA11 ASP 56 HB2 -0.01 0.26 0.22 -0.04 2.71 3.14 1x9lA11 ASP 56 HB3 -0.01 0.01 0.18 -0.04 2.70 2.84 1x9lA11 GLN 57 H -0.01 0.19 0.15 -0.55 8.47 8.25 1x9lA11 GLN 57 HA -0.01 0.19 0.39 -0.75 4.36 4.18 1x9lA11 GLN 57 HB2 -0.00 -0.13 -0.07 -0.04 2.15 1.90 1x9lA11 GLN 57 HB3 -0.00 0.08 -0.10 -0.04 2.02 1.95 1x9lA11 GLN 57 HG2 -0.00 -0.02 -0.05 -0.04 2.40 2.29 1x9lA11 GLN 57 HG3 -0.00 0.19 0.12 -0.04 2.39 2.65 1x9lA11 GLN 57 HE21 -0.00 0.54 -0.41 -0.04 6.97 7.05 1x9lA11 GLN 57 HE22 -0.00 -0.00 -0.25 -0.04 7.69 7.39 1x9lA11 PRO 58 HA -0.03 0.29 0.62 -0.51 4.44 4.81 1x9lA11 PRO 58 HB2 -0.04 0.05 0.01 -0.04 2.28 2.26 1x9lA11 PRO 58 HB3 -0.04 -0.13 0.08 -0.04 2.02 1.89 1x9lA11 PRO 58 HG2 -0.01 0.06 0.17 -0.04 2.03 2.20 1x9lA11 PRO 58 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 1x9lA11 PRO 58 HD2 -0.01 0.15 0.15 -0.04 3.68 3.93 1x9lA11 PRO 58 HD3 -0.02 0.09 0.08 -0.04 3.65 3.76 1x9lA11 ILE 59 H -0.02 0.46 0.12 -0.55 8.25 8.26 1x9lA11 ILE 59 HA 0.01 0.10 0.73 -0.75 4.18 4.27 1x9lA11 ILE 59 HB 0.00 0.10 0.09 -0.04 1.89 2.04 1x9lA11 ILE 59 HG12 0.01 -0.04 -0.14 -0.04 1.49 1.28 1x9lA11 ILE 59 HG13 0.02 -0.02 -0.15 -0.04 1.21 1.01 1x9lA11 ILE 59 HG23 0.03 -0.05 -0.15 -0.04 0.93 0.72 1x9lA11 ILE 59 HD13 0.00 0.08 -0.52 -0.04 0.88 0.40 1x9lA11 LYS 60 H 0.04 0.25 -0.03 -0.55 8.42 8.13 1x9lA11 LYS 60 HA -0.01 0.07 0.67 -0.75 4.32 4.29 1x9lA11 LYS 60 HB2 0.01 0.06 -0.00 -0.04 1.87 1.89 1x9lA11 LYS 60 HB3 -0.03 -0.00 0.02 -0.04 1.79 1.73 1x9lA11 LYS 60 HG2 0.16 0.02 0.03 -0.04 1.46 1.63 1x9lA11 LYS 60 HG3 0.48 -0.04 0.03 -0.04 1.46 1.90 1x9lA11 LYS 60 HD2 0.42 -0.00 -0.01 -0.04 1.69 2.06 1x9lA11 LYS 60 HD3 0.10 -0.04 -0.01 -0.04 1.68 1.68 1x9lA11 LYS 60 HE2 0.12 0.24 0.12 -0.04 2.99 3.43 1x9lA11 LYS 60 HE3 0.11 -0.04 0.03 -0.04 2.99 3.05 1x9lA11 LEU 61 H 0.10 0.28 0.37 -0.55 8.37 8.57 1x9lA11 LEU 61 HA 0.11 -0.07 0.62 -0.75 4.35 4.26 1x9lA11 LEU 61 HB2 0.07 -0.04 0.07 -0.04 1.64 1.69 1x9lA11 LEU 61 HB3 0.06 0.06 0.10 -0.04 1.64 1.82 1x9lA11 LEU 61 HG 0.05 0.00 0.06 -0.04 1.64 1.71 1x9lA11 LEU 61 HD13 0.06 0.02 0.18 -0.04 0.93 1.15 1x9lA11 LEU 61 HD23 0.08 -0.00 -0.11 -0.04 0.89 0.81 1x9lA11 VAL 62 H 0.08 0.53 0.31 -0.55 8.24 8.60 1x9lA11 VAL 62 HA 0.06 0.11 0.70 -0.75 4.13 4.25 1x9lA11 VAL 62 HB -0.13 -0.01 -0.27 -0.04 2.12 1.67 1x9lA11 VAL 62 HG13 -0.07 -0.03 0.09 -0.04 0.97 0.92 1x9lA11 VAL 62 HG23 -0.37 0.03 0.09 -0.04 0.95 0.65 1x9lA11 GLY 63 H 0.04 0.20 0.05 -0.55 8.43 8.18 1x9lA11 GLY 63 HA2 -0.00 0.15 0.35 -0.51 4.01 3.99 1x9lA11 GLY 63 HA3 0.01 0.02 0.42 -0.51 4.01 3.94 1x9lA11 ALA 64 H 0.01 0.22 -0.04 -0.55 8.40 8.04 1x9lA11 ALA 64 HA 0.02 0.07 0.20 -0.75 4.34 3.88 1x9lA11 ALA 64 HB3 0.03 0.02 0.01 -0.04 1.41 1.42 1x9lA11 ALA 65 H 0.01 0.72 0.27 -0.55 8.40 8.85 1x9lA11 ALA 65 HA 0.00 0.15 0.63 -0.75 4.34 4.36 1x9lA11 ALA 65 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 1x9lA11 THR 66 H 0.00 0.36 0.24 -0.55 8.28 8.33 1x9lA11 THR 66 HA 0.01 0.21 0.76 -0.75 4.39 4.61 1x9lA11 THR 66 HB 0.01 0.12 -0.32 -0.04 4.32 4.10 1x9lA11 THR 66 HG23 0.01 0.09 -0.06 -0.04 1.22 1.22 1x9lA11 PRO 67 HA 0.00 0.18 0.61 -0.51 4.44 4.72 1x9lA11 PRO 67 HB2 0.00 0.03 0.03 -0.04 2.28 2.31 1x9lA11 PRO 67 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1x9lA11 PRO 67 HG2 0.00 -0.01 -0.10 -0.04 2.03 1.89 1x9lA11 PRO 67 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1x9lA11 PRO 67 HD2 0.01 0.11 0.16 -0.04 3.68 3.91 1x9lA11 PRO 67 HD3 0.01 0.19 0.15 -0.04 3.65 3.96 1x9lA11 LEU 68 H 0.01 0.01 -0.36 -0.55 8.37 7.48 1x9lA11 LEU 68 HA 0.01 0.13 0.32 -0.75 4.35 4.05 1x9lA11 LEU 68 HB2 0.01 -0.01 -0.11 -0.04 1.64 1.48 1x9lA11 LEU 68 HB3 0.01 0.00 -0.09 -0.04 1.64 1.53 1x9lA11 LEU 68 HG 0.01 0.01 -0.19 -0.04 1.64 1.42 1x9lA11 LEU 68 HD13 0.00 0.01 -0.20 -0.04 0.93 0.69 1x9lA11 LEU 68 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 1x9lA11 ALA 69 H 0.01 0.06 -0.14 -0.55 8.40 7.79 1x9lA11 ALA 69 HA 0.01 0.08 0.41 -0.75 4.34 4.09 1x9lA11 ALA 69 HB3 0.01 0.03 -0.20 -0.04 1.41 1.21 1x9lA11 THR 70 H 0.01 0.11 -0.04 -0.55 8.28 7.80 1x9lA11 THR 70 HA 0.00 0.10 0.50 -0.75 4.39 4.23 1x9lA11 THR 70 HB 0.00 -0.04 -0.03 -0.04 4.32 4.22 1x9lA11 THR 70 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.17 1x9lA11 SER 71 H 0.01 0.57 -0.13 -0.55 8.46 8.36 1x9lA11 SER 71 HA 0.00 0.18 0.65 -0.75 4.49 4.58 1x9lA11 SER 71 HB2 0.01 -0.11 -0.07 -0.04 3.95 3.74 1x9lA11 SER 71 HB3 0.01 -0.00 0.00 -0.04 3.93 3.90 1x9lA11 PRO 72 HA 0.02 0.17 0.69 -0.51 4.44 4.81 1x9lA11 PRO 72 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 1x9lA11 PRO 72 HB3 0.02 -0.05 0.06 -0.04 2.02 2.01 1x9lA11 PRO 72 HG2 0.00 -0.02 0.10 -0.04 2.03 2.06 1x9lA11 PRO 72 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 1x9lA11 PRO 72 HD2 0.00 0.17 -0.04 -0.04 3.68 3.77 1x9lA11 PRO 72 HD3 0.01 0.21 -0.51 -0.04 3.65 3.32 1x9lA11 MET 73 H 0.04 0.48 0.31 -0.55 8.47 8.75 1x9lA11 MET 73 HA 0.01 0.13 0.76 -0.75 4.52 4.67 1x9lA11 MET 73 HB2 0.03 -0.00 0.02 -0.04 2.15 2.15 1x9lA11 MET 73 HB3 0.02 0.07 -0.02 -0.04 2.03 2.06 1x9lA11 MET 73 HG2 0.00 -0.03 -0.06 -0.04 2.63 2.49 1x9lA11 MET 73 HG3 -0.00 0.13 -0.06 -0.04 2.56 2.60 1x9lA11 MET 73 HE3 -0.01 0.01 -0.07 -0.04 2.10 1.99 1x9lA11 LEU 74 H 0.02 0.25 0.13 -0.55 8.37 8.23 1x9lA11 LEU 74 HA 0.04 0.12 0.80 -0.75 4.35 4.56 1x9lA11 LEU 74 HB2 0.07 0.19 0.06 -0.04 1.64 1.91 1x9lA11 LEU 74 HB3 0.09 -0.08 -0.01 -0.04 1.64 1.60 1x9lA11 LEU 74 HG 0.05 -0.08 -0.15 -0.04 1.64 1.42 1x9lA11 LEU 74 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 1x9lA11 LEU 74 HD23 0.07 0.01 -0.11 -0.04 0.89 0.82 1x9lA11 MET 75 H -0.08 0.66 0.39 -0.55 8.47 8.90 1x9lA11 MET 75 HA -0.11 0.28 0.88 -0.75 4.52 4.81 1x9lA11 MET 75 HB2 -0.23 0.03 -0.26 -0.04 2.15 1.65 1x9lA11 MET 75 HB3 -1.25 -0.16 -0.23 -0.04 2.03 0.35 1x9lA11 MET 75 HG2 -0.28 -0.06 -0.04 -0.04 2.63 2.21 1x9lA11 MET 75 HG3 -0.14 0.12 0.30 -0.04 2.56 2.80 1x9lA11 MET 75 HE3 0.03 0.06 -0.32 -0.04 2.10 1.83 1x9lA11 THR 76 H -0.18 0.53 0.27 -0.55 8.28 8.34 1x9lA11 THR 76 HA -0.20 -0.07 0.62 -0.75 4.39 3.99 1x9lA11 THR 76 HB -0.09 0.13 0.09 -0.04 4.32 4.42 1x9lA11 THR 76 HG23 -0.07 0.01 -0.03 -0.04 1.22 1.09 1x9lA11 THR 77 H -0.06 -0.15 0.15 -0.55 8.28 7.66 1x9lA11 THR 77 HA -0.05 0.02 0.41 -0.75 4.39 4.01 1x9lA11 THR 77 HB 0.04 -0.05 -0.06 -0.04 4.32 4.21 1x9lA11 THR 77 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 1x9lA11 THR 78 H -0.07 0.71 -0.05 -0.55 8.28 8.32 1x9lA11 THR 78 HA 0.05 0.17 0.60 -0.75 4.39 4.46 1x9lA11 THR 78 HB 0.01 0.29 0.00 -0.04 4.32 4.58 1x9lA11 THR 78 HG23 -0.03 -0.08 0.07 -0.04 1.22 1.14 1x9lA11 HIS 79 H 0.22 0.19 0.06 -0.55 8.41 8.33 1x9lA11 HIS 79 HA -0.02 0.11 0.51 -0.75 4.63 4.48 1x9lA11 HIS 79 HB2 -0.01 -0.03 0.08 -0.04 3.26 3.27 1x9lA11 HIS 79 HB3 -0.01 0.10 -0.01 -0.04 3.20 3.23 1x9lA11 HIS 79 HD2 -0.01 -0.04 -0.01 -0.04 6.97 6.87 1x9lA11 HIS 79 HE1 -0.01 0.04 0.00 -0.04 7.75 7.74 1x9lA11 SER 80 H 0.09 -0.04 -0.04 -0.55 8.46 7.92 1x9lA11 SER 80 HA 0.03 0.12 0.39 -0.75 4.49 4.28 1x9lA11 SER 80 HB2 0.02 -0.05 0.01 -0.04 3.95 3.89 1x9lA11 SER 80 HB3 0.01 0.08 0.04 -0.04 3.93 4.02 1x9lA11 GLY 81 H 0.00 -0.17 -0.38 -0.55 8.43 7.34 1x9lA11 GLY 81 HA2 -0.02 0.19 0.53 -0.51 4.01 4.20 1x9lA11 GLY 81 HA3 -0.02 -0.17 0.33 -0.51 4.01 3.63 1x9lA11 GLY 82 H -0.05 -0.04 0.13 -0.55 8.43 7.92 1x9lA11 GLY 82 HA2 -0.08 0.11 0.33 -0.51 4.01 3.87 1x9lA11 GLY 82 HA3 -0.07 -0.06 0.37 -0.51 4.01 3.74 1x9lA11 MET 83 H -0.08 -0.04 0.18 -0.55 8.47 7.98 1x9lA11 MET 83 HA -0.13 0.21 0.39 -0.75 4.52 4.24 1x9lA11 MET 83 HB2 -0.07 0.01 -0.35 -0.04 2.15 1.70 1x9lA11 MET 83 HB3 -0.08 -0.07 -0.15 -0.04 2.03 1.68 1x9lA11 MET 83 HG2 -0.07 0.26 0.23 -0.04 2.63 3.00 1x9lA11 MET 83 HG3 -0.06 -0.00 0.01 -0.04 2.56 2.47 1x9lA11 MET 83 HE3 -0.07 0.01 -0.15 -0.04 2.10 1.84 1x9lA11 ALA 84 H -0.25 0.27 -0.07 -0.55 8.40 7.81 1x9lA11 ALA 84 HA -0.14 -0.06 0.40 -0.75 4.34 3.78 1x9lA11 ALA 84 HB3 -0.42 0.03 0.05 -0.04 1.41 1.02 1x9lA11 GLY 85 H -0.09 0.41 -0.76 -0.55 8.43 7.44 1x9lA11 GLY 85 HA2 -0.05 0.20 0.52 -0.51 4.01 4.17 1x9lA11 GLY 85 HA3 -0.06 -0.01 0.12 -0.51 4.01 3.56 1x9lA11 MET 86 H -0.03 0.16 0.01 -0.55 8.47 8.06 1x9lA11 MET 86 HA -0.08 0.10 0.54 -0.75 4.52 4.32 1x9lA11 MET 86 HB2 0.00 -0.06 0.15 -0.04 2.15 2.20 1x9lA11 MET 86 HB3 0.02 -0.00 0.23 -0.04 2.03 2.23 1x9lA11 MET 86 HG2 0.10 -0.05 -0.03 -0.04 2.63 2.61 1x9lA11 MET 86 HG3 0.11 -0.01 0.05 -0.04 2.56 2.67 1x9lA11 MET 86 HE3 0.10 0.04 0.01 -0.04 2.10 2.21 1x9lA11 LYS 87 H -0.04 0.67 0.34 -0.55 8.42 8.82 1x9lA11 LYS 87 HA 0.00 0.14 0.72 -0.75 4.32 4.43 1x9lA11 LYS 87 HB2 -0.00 -0.01 0.02 -0.04 1.87 1.83 1x9lA11 LYS 87 HB3 -0.01 0.00 -0.24 -0.04 1.79 1.50 1x9lA11 LYS 87 HG2 -0.02 0.10 -0.12 -0.04 1.46 1.38 1x9lA11 LYS 87 HG3 -0.00 0.03 -0.35 -0.04 1.46 1.10 1x9lA11 LYS 87 HD2 -0.01 -0.04 -0.14 -0.04 1.69 1.46 1x9lA11 LYS 87 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.53 1x9lA11 LYS 87 HE2 0.00 0.04 -0.11 -0.04 2.99 2.88 1x9lA11 LYS 87 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.88 1x9lA11 MET 88 H 0.00 0.12 0.07 -0.55 8.47 8.12 1x9lA11 MET 88 HA 0.00 0.26 0.41 -0.75 4.52 4.44 1x9lA11 MET 88 HB2 0.00 -0.05 0.20 -0.04 2.15 2.26 1x9lA11 MET 88 HB3 -0.00 0.06 0.12 -0.04 2.03 2.17 1x9lA11 MET 88 HG2 0.01 0.06 -0.03 -0.04 2.63 2.63 1x9lA11 MET 88 HG3 0.01 -0.09 -0.02 -0.04 2.56 2.43 1x9lA11 MET 88 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 1x9lA11 VAL 89 H 0.00 0.53 0.41 -0.55 8.24 8.63 1x9lA11 VAL 89 HA 0.03 0.06 0.53 -0.75 4.13 4.00 1x9lA11 VAL 89 HB 0.14 -0.02 0.11 -0.04 2.12 2.31 1x9lA11 VAL 89 HG13 0.02 0.01 0.01 -0.04 0.97 0.96 1x9lA11 VAL 89 HG23 0.06 0.01 -0.16 -0.04 0.95 0.82 1x9lA11 PRO 90 HA -0.20 0.07 0.51 -0.51 4.44 4.31 1x9lA11 PRO 90 HB2 -1.24 0.01 -0.04 -0.04 2.28 0.97 1x9lA11 PRO 90 HB3 -0.39 0.02 0.12 -0.04 2.02 1.73 1x9lA11 PRO 90 HG2 0.41 0.01 0.09 -0.04 2.03 2.50 1x9lA11 PRO 90 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 1x9lA11 PRO 90 HD2 0.10 0.06 0.24 -0.04 3.68 4.04 1x9lA11 PRO 90 HD3 -0.01 0.14 0.17 -0.04 3.65 3.91 1x9lA11 TRP 91 H 0.51 0.27 -0.13 -0.55 7.97 8.09 1x9lA11 TRP 91 HA -0.03 0.05 0.28 -0.75 4.62 4.17 1x9lA11 TRP 91 HB2 -0.01 0.19 0.24 -0.04 3.23 3.61 1x9lA11 TRP 91 HB3 -0.01 0.23 -0.01 -0.04 3.23 3.39 1x9lA11 TRP 91 HD1 -0.01 0.14 -0.52 -0.04 7.22 6.79 1x9lA11 TRP 91 HE1 -0.01 -0.00 -0.18 -0.04 10.20 9.97 1x9lA11 TRP 91 HE3 -0.02 -0.03 -0.22 -0.04 7.59 7.27 1x9lA11 TRP 91 HZ2 -0.01 0.03 -0.08 -0.04 7.44 7.34 1x9lA11 TRP 91 HZ3 -0.02 0.01 -0.05 -0.04 7.13 7.03 1x9lA11 TRP 91 HH2 -0.01 0.01 -0.05 -0.04 7.19 7.10 1x9lA11 LEU 92 H 0.20 0.42 0.15 -0.55 8.37 8.60 1x9lA11 LEU 92 HA -0.33 0.13 0.52 -0.75 4.35 3.92 1x9lA11 LEU 92 HB2 -0.07 -0.00 0.04 -0.04 1.64 1.56 1x9lA11 LEU 92 HB3 -0.16 0.05 -0.12 -0.04 1.64 1.36 1x9lA11 LEU 92 HG -0.06 -0.13 0.01 -0.04 1.64 1.41 1x9lA11 LEU 92 HD13 -0.07 0.06 0.02 -0.04 0.93 0.90 1x9lA11 LEU 92 HD23 0.01 0.06 -0.38 -0.04 0.89 0.54 1x9lA11 THR 93 H -0.68 0.23 -0.01 -0.55 8.28 7.27 1x9lA11 THR 93 HA -0.40 0.05 0.71 -0.75 4.39 3.99 1x9lA11 THR 93 HB -0.47 0.01 0.13 -0.04 4.32 3.95 1x9lA11 THR 93 HG23 -0.18 0.00 -0.18 -0.04 1.22 0.82 1x9lA11 ILE 94 H -0.13 0.24 -0.10 -0.55 8.25 7.71 1x9lA11 ILE 94 HA -0.10 0.13 0.54 -0.75 4.18 3.99 1x9lA11 ILE 94 HB -0.05 -0.01 0.09 -0.04 1.89 1.88 1x9lA11 ILE 94 HG12 -0.02 -0.04 0.15 -0.04 1.49 1.55 1x9lA11 ILE 94 HG13 -0.04 0.07 0.25 -0.04 1.21 1.46 1x9lA11 ILE 94 HG23 -0.06 0.00 -0.02 -0.04 0.93 0.81 1x9lA11 ILE 94 HD13 -0.02 0.06 0.03 -0.04 0.88 0.91 1x9lA11 PRO 95 HA -0.06 0.04 0.30 -0.51 4.44 4.21 1x9lA11 PRO 95 HB2 -0.04 0.02 0.12 -0.04 2.28 2.34 1x9lA11 PRO 95 HB3 -0.07 0.04 0.07 -0.04 2.02 2.02 1x9lA11 PRO 95 HG2 -0.04 0.16 -0.07 -0.04 2.03 2.04 1x9lA11 PRO 95 HG3 -0.05 0.06 0.05 -0.04 2.03 2.05 1x9lA11 PRO 95 HD2 -0.06 -0.02 0.18 -0.04 3.68 3.74 1x9lA11 PRO 95 HD3 -0.09 0.32 0.27 -0.04 3.65 4.10 1x9lA11 ALA 96 H -0.03 0.13 0.01 -0.55 8.40 7.96 1x9lA11 ALA 96 HA -0.02 -0.08 0.52 -0.75 4.34 4.01 1x9lA11 ALA 96 HB3 -0.02 0.04 -0.00 -0.04 1.41 1.39 1x9lA11 ARG 97 H -0.01 0.06 0.16 -0.55 8.46 8.12 1x9lA11 ARG 97 HA -0.01 0.05 0.33 -0.75 4.34 3.96 1x9lA11 ARG 97 HB2 -0.02 0.16 0.11 -0.04 1.90 2.12 1x9lA11 ARG 97 HB3 -0.01 -0.01 0.20 -0.04 1.80 1.94 1x9lA11 ARG 97 HG2 -0.01 0.03 0.01 -0.04 1.67 1.65 1x9lA11 ARG 97 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 1x9lA11 ARG 97 HD2 -0.01 -0.07 -0.68 -0.04 3.22 2.41 1x9lA11 ARG 97 HD3 -0.01 0.05 -0.12 -0.04 3.22 3.09 1x9lA11 GLY 98 H -0.02 0.36 -0.72 -0.55 8.43 7.50 1x9lA11 GLY 98 HA2 -0.03 0.05 0.28 -0.51 4.01 3.81 1x9lA11 GLY 98 HA3 -0.03 0.12 0.25 -0.51 4.01 3.84 1x9lA11 THR 99 H -0.01 0.54 0.34 -0.55 8.28 8.60 1x9lA11 THR 99 HA -0.00 0.20 0.95 -0.75 4.39 4.78 1x9lA11 THR 99 HB -0.00 0.02 0.21 -0.04 4.32 4.50 1x9lA11 THR 99 HG23 0.00 -0.03 0.02 -0.04 1.22 1.17 1x9lA11 LEU 100 H -0.01 0.23 -0.17 -0.55 8.37 7.88 1x9lA11 LEU 100 HA -0.01 0.10 0.51 -0.75 4.35 4.20 1x9lA11 LEU 100 HB2 -0.02 0.05 0.05 -0.04 1.64 1.68 1x9lA11 LEU 100 HB3 -0.02 -0.01 0.00 -0.04 1.64 1.57 1x9lA11 LEU 100 HG -0.02 -0.09 0.06 -0.04 1.64 1.55 1x9lA11 LEU 100 HD13 -0.03 0.05 -0.17 -0.04 0.93 0.74 1x9lA11 LEU 100 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.79 1x9lA11 THR 101 H -0.01 0.10 0.07 -0.55 8.28 7.89 1x9lA11 THR 101 HA 0.00 0.14 0.88 -0.75 4.39 4.66 1x9lA11 THR 101 HB -0.00 0.06 -0.02 -0.04 4.32 4.32 1x9lA11 THR 101 HG23 0.01 0.04 -0.10 -0.04 1.22 1.12 1x9lA11 LEU 102 H 0.00 0.42 0.16 -0.55 8.37 8.41 1x9lA11 LEU 102 HA 0.00 0.37 0.48 -0.75 4.35 4.46 1x9lA11 LEU 102 HB2 0.01 -0.07 -0.08 -0.04 1.64 1.46 1x9lA11 LEU 102 HB3 0.01 -0.23 0.01 -0.04 1.64 1.40 1x9lA11 LEU 102 HG 0.04 0.23 0.19 -0.04 1.64 2.06 1x9lA11 LEU 102 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.82 1x9lA11 LEU 102 HD23 0.02 -0.06 -0.18 -0.04 0.89 0.63 1x9lA11 GLN 103 H -0.05 0.76 0.18 -0.55 8.47 8.82 1x9lA11 GLN 103 HA -0.81 0.15 0.65 -0.75 4.36 3.60 1x9lA11 GLN 103 HB2 -0.34 -0.09 0.04 -0.04 2.15 1.72 1x9lA11 GLN 103 HB3 -0.15 0.07 -0.42 -0.04 2.02 1.48 1x9lA11 GLN 103 HG2 -0.06 0.05 -0.46 -0.04 2.40 1.90 1x9lA11 GLN 103 HG3 -0.09 -0.14 -0.34 -0.04 2.39 1.77 1x9lA11 GLN 103 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 1x9lA11 GLN 103 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.56 1x9lA11 ARG 104 H -1.06 0.15 0.05 -0.55 8.46 7.04 1x9lA11 ARG 104 HA -0.36 0.04 0.24 -0.75 4.34 3.50 1x9lA11 ARG 104 HB2 -0.02 -0.02 0.11 -0.04 1.90 1.93 1x9lA11 ARG 104 HB3 -0.04 0.03 -0.05 -0.04 1.80 1.70 1x9lA11 ARG 104 HG2 0.13 -0.01 0.02 -0.04 1.67 1.77 1x9lA11 ARG 104 HG3 0.08 0.01 -0.01 -0.04 1.67 1.71 1x9lA11 ARG 104 HD2 -0.13 -0.00 -0.03 -0.04 3.22 3.03 1x9lA11 ARG 104 HD3 -0.00 0.04 -0.06 -0.04 3.22 3.16 1x9lA11 ASP 105 H -0.08 0.09 -0.46 -0.55 8.40 7.40 1x9lA11 ASP 105 HA 0.19 0.07 0.65 -0.75 4.63 4.78 1x9lA11 ASP 105 HB2 0.02 -0.03 0.11 -0.04 2.71 2.77 1x9lA11 ASP 105 HB3 0.05 0.01 0.08 -0.04 2.70 2.79 1x9lA11 GLY 106 H 0.21 0.14 -0.19 -0.55 8.43 8.04 1x9lA11 GLY 106 HA2 -0.00 -0.31 0.21 -0.51 4.01 3.39 1x9lA11 GLY 106 HA3 0.01 0.25 0.59 -0.51 4.01 4.35 1x9lA11 ASP 107 H -0.05 -0.23 0.25 -0.55 8.40 7.82 1x9lA11 ASP 107 HA -0.08 0.17 0.62 -0.75 4.63 4.59 1x9lA11 ASP 107 HB2 -0.04 -0.22 0.19 -0.04 2.71 2.60 1x9lA11 ASP 107 HB3 -0.01 0.06 -0.13 -0.04 2.70 2.57 1x9lA11 HIS 108 H -0.23 0.31 0.01 -0.55 8.41 7.96 1x9lA11 HIS 108 HA -0.03 0.14 0.86 -0.75 4.63 4.84 1x9lA11 HIS 108 HB2 -0.07 -0.08 -0.06 -0.04 3.26 3.02 1x9lA11 HIS 108 HB3 -0.10 0.24 -0.06 -0.04 3.20 3.25 1x9lA11 HIS 108 HD2 -0.01 -0.07 -0.63 -0.04 6.97 6.21 1x9lA11 HIS 108 HE1 -0.03 0.02 0.00 -0.04 7.75 7.70 1x9lA11 VAL 109 H 0.12 0.16 0.17 -0.55 8.24 8.14 1x9lA11 VAL 109 HA 0.10 0.25 0.79 -0.75 4.13 4.52 1x9lA11 VAL 109 HB 0.06 -0.10 0.12 -0.04 2.12 2.16 1x9lA11 VAL 109 HG13 0.05 0.00 -0.32 -0.04 0.97 0.66 1x9lA11 VAL 109 HG23 0.05 0.01 -0.10 -0.04 0.95 0.88 1x9lA11 MET 110 H 0.14 0.90 0.24 -0.55 8.47 9.20 1x9lA11 MET 110 HA 0.03 0.24 0.90 -0.75 4.52 4.94 1x9lA11 MET 110 HB2 0.08 0.05 0.28 -0.04 2.15 2.52 1x9lA11 MET 110 HB3 0.05 -0.05 0.14 -0.04 2.03 2.13 1x9lA11 MET 110 HG2 0.07 0.08 0.02 -0.04 2.63 2.75 1x9lA11 MET 110 HG3 0.31 0.00 -0.07 -0.04 2.56 2.76 1x9lA11 MET 110 HE3 0.02 -0.01 0.01 -0.04 2.10 2.07 1x9lA11 LEU 111 H 0.03 0.24 -0.21 -0.55 8.37 7.89 1x9lA11 LEU 111 HA 0.03 0.12 0.48 -0.75 4.35 4.22 1x9lA11 LEU 111 HB2 0.03 -0.01 -0.06 -0.04 1.64 1.56 1x9lA11 LEU 111 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.57 1x9lA11 LEU 111 HG 0.04 -0.01 -0.21 -0.04 1.64 1.42 1x9lA11 LEU 111 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.78 1x9lA11 LEU 111 HD23 0.03 0.01 -0.12 -0.04 0.89 0.76 1x9lA11 MET 112 H 0.03 0.68 -0.45 -0.55 8.47 8.18 1x9lA11 MET 112 HA 0.01 0.06 0.35 -0.75 4.52 4.19 1x9lA11 MET 112 HB2 0.02 -0.08 0.07 -0.04 2.15 2.12 1x9lA11 MET 112 HB3 0.02 0.31 0.12 -0.04 2.03 2.45 1x9lA11 MET 112 HG2 0.01 -0.01 -0.11 -0.04 2.63 2.48 1x9lA11 MET 112 HG3 0.01 0.03 0.13 -0.04 2.56 2.70 1x9lA11 MET 112 HE3 0.02 0.02 0.00 -0.04 2.10 2.10 1x9lA11 GLY 113 H 0.01 0.80 0.36 -0.55 8.43 9.05 1x9lA11 GLY 113 HA2 0.01 0.05 0.27 -0.51 4.01 3.83 1x9lA11 GLY 113 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 1x9lA11 LEU 114 H 0.01 0.14 -0.03 -0.55 8.37 7.94 1x9lA11 LEU 114 HA 0.01 0.06 0.36 -0.75 4.35 4.03 1x9lA11 LEU 114 HB2 0.00 -0.04 0.04 -0.04 1.64 1.60 1x9lA11 LEU 114 HB3 0.00 0.07 -0.06 -0.04 1.64 1.61 1x9lA11 LEU 114 HG 0.00 0.06 -0.16 -0.04 1.64 1.50 1x9lA11 LEU 114 HD13 0.00 0.01 -0.22 -0.04 0.93 0.68 1x9lA11 LEU 114 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.79 1x9lA11 LYS 115 H 0.00 0.56 0.13 -0.55 8.42 8.55 1x9lA11 LYS 115 HA 0.00 0.12 0.58 -0.75 4.32 4.27 1x9lA11 LYS 115 HB2 0.00 -0.19 -0.69 -0.04 1.87 0.95 1x9lA11 LYS 115 HB3 0.00 0.08 -0.29 -0.04 1.79 1.54 1x9lA11 LYS 115 HG2 0.00 0.05 -0.20 -0.04 1.46 1.27 1x9lA11 LYS 115 HG3 0.00 -0.05 -0.13 -0.04 1.46 1.24 1x9lA11 LYS 115 HD2 0.00 0.08 -0.49 -0.04 1.69 1.24 1x9lA11 LYS 115 HD3 0.00 -0.19 -0.95 -0.04 1.68 0.50 1x9lA11 LYS 115 HE2 0.00 0.17 0.02 -0.04 2.99 3.14 1x9lA11 LYS 115 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.88 1x9lA11 ARG 116 H 0.00 0.27 0.18 -0.55 8.46 8.37 1x9lA11 ARG 116 HA 0.00 0.14 0.53 -0.75 4.34 4.26 1x9lA11 ARG 116 HB2 0.00 -0.06 -0.05 -0.04 1.90 1.75 1x9lA11 ARG 116 HB3 0.00 -0.00 0.01 -0.04 1.80 1.76 1x9lA11 ARG 116 HG2 0.00 0.01 0.07 -0.04 1.67 1.72 1x9lA11 ARG 116 HG3 0.00 0.12 -0.32 -0.04 1.67 1.43 1x9lA11 ARG 116 HD2 0.00 -0.03 -0.10 -0.04 3.22 3.05 1x9lA11 ARG 116 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 1x9lA11 PRO 117 HA 0.00 0.02 0.25 -0.51 4.44 4.21 1x9lA11 PRO 117 HB2 -0.00 -0.00 -0.06 -0.04 2.28 2.17 1x9lA11 PRO 117 HB3 -0.00 0.05 0.04 -0.04 2.02 2.07 1x9lA11 PRO 117 HG2 -0.00 0.00 0.11 -0.04 2.03 2.10 1x9lA11 PRO 117 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 1x9lA11 PRO 117 HD2 0.00 0.12 0.18 -0.04 3.68 3.94 1x9lA11 PRO 117 HD3 0.00 0.17 0.11 -0.04 3.65 3.89 1x9lA11 LEU 118 H 0.00 0.15 0.09 -0.55 8.37 8.06 1x9lA11 LEU 118 HA 0.00 0.11 0.46 -0.75 4.35 4.17 1x9lA11 LEU 118 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.63 1x9lA11 LEU 118 HB3 -0.00 -0.09 -0.04 -0.04 1.64 1.47 1x9lA11 LEU 118 HG 0.00 0.02 -0.11 -0.04 1.64 1.51 1x9lA11 LEU 118 HD13 0.00 0.04 0.01 -0.04 0.93 0.94 1x9lA11 LEU 118 HD23 0.01 0.03 -0.26 -0.04 0.89 0.63 1x9lA11 LYS 119 H -0.00 0.56 0.06 -0.55 8.42 8.49 1x9lA11 LYS 119 HA -0.00 0.00 0.27 -0.75 4.32 3.83 1x9lA11 LYS 119 HB2 -0.00 0.03 0.00 -0.04 1.87 1.86 1x9lA11 LYS 119 HB3 -0.00 -0.03 0.14 -0.04 1.79 1.85 1x9lA11 LYS 119 HG2 -0.00 0.07 -0.10 -0.04 1.46 1.39 1x9lA11 LYS 119 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.37 1x9lA11 LYS 119 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1x9lA11 LYS 119 HD3 -0.00 -0.07 -0.19 -0.04 1.68 1.37 1x9lA11 LYS 119 HE2 -0.00 0.11 -0.05 -0.04 2.99 3.01 1x9lA11 LYS 119 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1x9lA11 VAL 120 H -0.01 0.16 0.25 -0.55 8.24 8.09 1x9lA11 VAL 120 HA -0.02 0.13 0.46 -0.75 4.13 3.95 1x9lA11 VAL 120 HB -0.02 -0.02 0.19 -0.04 2.12 2.24 1x9lA11 VAL 120 HG13 -0.01 -0.00 0.12 -0.04 0.97 1.03 1x9lA11 VAL 120 HG23 -0.02 -0.01 0.03 -0.04 0.95 0.91 1x9lA11 GLY 121 H -0.01 0.77 0.48 -0.55 8.43 9.12 1x9lA11 GLY 121 HA2 -0.01 -0.05 0.38 -0.51 4.01 3.82 1x9lA11 GLY 121 HA3 -0.01 0.09 0.75 -0.51 4.01 4.34 1x9lA11 GLU 122 H -0.01 0.58 0.06 -0.55 8.60 8.69 1x9lA11 GLU 122 HA -0.00 0.11 0.48 -0.75 4.29 4.11 1x9lA11 GLU 122 HB2 -0.00 0.17 0.14 -0.04 2.09 2.36 1x9lA11 GLU 122 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.97 1x9lA11 GLU 122 HG2 -0.00 0.00 0.05 -0.04 2.34 2.36 1x9lA11 GLU 122 HG3 -0.00 -0.00 0.13 -0.04 2.34 2.42 1x9lA11 THR 123 H 0.00 0.23 0.16 -0.55 8.28 8.13 1x9lA11 THR 123 HA 0.00 0.22 0.74 -0.75 4.39 4.60 1x9lA11 THR 123 HB 0.00 -0.03 -0.01 -0.04 4.32 4.25 1x9lA11 THR 123 HG23 0.01 -0.02 -0.38 -0.04 1.22 0.79 1x9lA11 VAL 124 H 0.01 0.77 0.26 -0.55 8.24 8.72 1x9lA11 VAL 124 HA 0.00 0.13 0.86 -0.75 4.13 4.37 1x9lA11 VAL 124 HB 0.01 0.01 0.02 -0.04 2.12 2.11 1x9lA11 VAL 124 HG13 0.01 0.02 -0.15 -0.04 0.97 0.80 1x9lA11 VAL 124 HG23 0.00 0.01 -0.22 -0.04 0.95 0.70 1x9lA11 ASN 125 H 0.01 0.16 0.13 -0.55 8.53 8.28 1x9lA11 ASN 125 HA 0.01 0.12 0.57 -0.75 4.76 4.71 1x9lA11 ASN 125 HB2 0.01 -0.02 0.17 -0.04 2.88 2.99 1x9lA11 ASN 125 HB3 0.01 0.09 -0.01 -0.04 2.79 2.83 1x9lA11 ASN 125 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 1x9lA11 ASN 125 HD22 0.00 0.00 -0.05 -0.04 7.74 7.66 1x9lA11 ILE 126 H 0.01 0.67 0.46 -0.55 8.25 8.84 1x9lA11 ILE 126 HA 0.01 0.17 0.89 -0.75 4.18 4.50 1x9lA11 ILE 126 HB 0.02 0.05 0.06 -0.04 1.89 1.97 1x9lA11 ILE 126 HG12 0.02 0.10 0.01 -0.04 1.49 1.58 1x9lA11 ILE 126 HG13 0.02 -0.09 -0.20 -0.04 1.21 0.90 1x9lA11 ILE 126 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.84 1x9lA11 ILE 126 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.74 1x9lA11 THR 127 H 0.01 0.68 0.21 -0.55 8.28 8.63 1x9lA11 THR 127 HA 0.01 0.17 0.77 -0.75 4.39 4.58 1x9lA11 THR 127 HB 0.01 -0.04 0.00 -0.04 4.32 4.25 1x9lA11 THR 127 HG23 0.01 0.01 -0.20 -0.04 1.22 0.99 1x9lA11 LEU 128 H 0.01 0.57 0.25 -0.55 8.37 8.66 1x9lA11 LEU 128 HA 0.02 0.13 0.41 -0.75 4.35 4.15 1x9lA11 LEU 128 HB2 0.03 -0.13 0.12 -0.04 1.64 1.62 1x9lA11 LEU 128 HB3 0.03 0.07 0.06 -0.04 1.64 1.76 1x9lA11 LEU 128 HG 0.02 0.12 0.04 -0.04 1.64 1.78 1x9lA11 LEU 128 HD13 0.02 -0.08 -0.16 -0.04 0.93 0.67 1x9lA11 LEU 128 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1x9lA11 LYS 129 H 0.02 0.17 0.03 -0.55 8.42 8.09 1x9lA11 LYS 129 HA 0.02 0.13 0.42 -0.75 4.32 4.14 1x9lA11 LYS 129 HB2 0.00 0.10 -0.02 -0.04 1.87 1.91 1x9lA11 LYS 129 HB3 -0.00 0.07 -0.02 -0.04 1.79 1.80 1x9lA11 LYS 129 HG2 0.00 -0.04 -0.35 -0.04 1.46 1.03 1x9lA11 LYS 129 HG3 0.00 -0.00 -0.16 -0.04 1.46 1.26 1x9lA11 LYS 129 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1x9lA11 LYS 129 HD3 -0.02 0.08 -0.01 -0.04 1.68 1.68 1x9lA11 LYS 129 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.82 1x9lA11 LYS 129 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1x9lA11 ALA 130 H 0.03 0.80 0.17 -0.55 8.40 8.86 1x9lA11 ALA 130 HA 0.08 0.14 1.02 -0.75 4.34 4.82 1x9lA11 ALA 130 HB3 0.05 -0.04 -0.01 -0.04 1.41 1.37 1x9lA11 THR 131 H 0.09 0.52 0.10 -0.55 8.28 8.44 1x9lA11 THR 131 HA 0.04 0.12 0.48 -0.75 4.39 4.27 1x9lA11 THR 131 HB 0.02 0.03 0.01 -0.04 4.32 4.33 1x9lA11 THR 131 HG23 0.12 0.03 0.10 -0.04 1.22 1.42 1x9lA11 ASP 132 H 0.04 0.55 -0.47 -0.55 8.40 7.97 1x9lA11 ASP 132 HA 0.03 0.09 0.36 -0.75 4.63 4.36 1x9lA11 ASP 132 HB2 0.04 -0.24 -0.09 -0.04 2.71 2.38 1x9lA11 ASP 132 HB3 0.02 0.07 -0.03 -0.04 2.70 2.72 1x9lA11 GLY 133 H 0.03 -0.01 -0.10 -0.55 8.43 7.81 1x9lA11 GLY 133 HA2 0.02 0.12 0.44 -0.51 4.01 4.08 1x9lA11 GLY 133 HA3 0.02 -0.05 0.31 -0.51 4.01 3.79 1x9lA11 ARG 134 H 0.02 0.14 0.24 -0.55 8.46 8.30 1x9lA11 ARG 134 HA 0.01 0.16 0.55 -0.75 4.34 4.31 1x9lA11 ARG 134 HB2 0.01 -0.06 -0.37 -0.04 1.90 1.45 1x9lA11 ARG 134 HB3 0.01 0.09 -0.20 -0.04 1.80 1.66 1x9lA11 ARG 134 HG2 0.01 -0.10 0.20 -0.04 1.67 1.74 1x9lA11 ARG 134 HG3 0.01 0.14 0.16 -0.04 1.67 1.94 1x9lA11 ARG 134 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1x9lA11 ARG 134 HD3 0.01 0.10 0.06 -0.04 3.22 3.34 1x9lA11 THR 135 H 0.01 0.29 0.19 -0.55 8.28 8.23 1x9lA11 THR 135 HA 0.01 0.14 0.55 -0.75 4.39 4.34 1x9lA11 THR 135 HB 0.01 -0.03 0.16 -0.04 4.32 4.41 1x9lA11 THR 135 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 1x9lA11 LEU 136 H 0.01 0.37 0.10 -0.55 8.37 8.30 1x9lA11 LEU 136 HA 0.01 0.11 0.52 -0.75 4.35 4.23 1x9lA11 LEU 136 HB2 0.01 0.07 -0.25 -0.04 1.64 1.43 1x9lA11 LEU 136 HB3 0.01 -0.06 -0.12 -0.04 1.64 1.44 1x9lA11 LEU 136 HG 0.01 0.19 -0.14 -0.04 1.64 1.67 1x9lA11 LEU 136 HD13 0.01 -0.02 0.09 -0.04 0.93 0.97 1x9lA11 LEU 136 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 1x9lA11 ASN 137 H 0.01 0.19 0.16 -0.55 8.53 8.34 1x9lA11 ASN 137 HA 0.01 0.22 0.88 -0.75 4.76 5.12 1x9lA11 ASN 137 HB2 0.01 0.07 0.04 -0.04 2.88 2.96 1x9lA11 ASN 137 HB3 0.01 -0.02 0.08 -0.04 2.79 2.82 1x9lA11 ASN 137 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 1x9lA11 ASN 137 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1x9lA11 VAL 138 H 0.01 0.75 0.17 -0.55 8.24 8.62 1x9lA11 VAL 138 HA 0.01 0.13 0.81 -0.75 4.13 4.33 1x9lA11 VAL 138 HB 0.02 -0.05 -0.16 -0.04 2.12 1.89 1x9lA11 VAL 138 HG13 0.02 0.00 -0.34 -0.04 0.97 0.61 1x9lA11 VAL 138 HG23 0.02 0.00 -0.36 -0.04 0.95 0.57 1x9lA11 ALA 139 H 0.01 0.18 0.09 -0.55 8.40 8.14 1x9lA11 ALA 139 HA 0.01 0.07 0.38 -0.75 4.34 4.05 1x9lA11 ALA 139 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1x9lA11 ALA 140 H 0.01 0.73 0.32 -0.55 8.40 8.91 1x9lA11 ALA 140 HA 0.02 0.22 0.68 -0.75 4.34 4.50 1x9lA11 ALA 140 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.33 1x9lA11 THR 141 H 0.01 0.57 0.30 -0.55 8.28 8.62 1x9lA11 THR 141 HA 0.00 0.16 0.81 -0.75 4.39 4.61 1x9lA11 THR 141 HB 0.00 -0.04 0.28 -0.04 4.32 4.52 1x9lA11 THR 141 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.15 1x9lA11 VAL 142 H -0.00 0.75 0.17 -0.55 8.24 8.61 1x9lA11 VAL 142 HA -0.01 0.08 0.61 -0.75 4.13 4.06 1x9lA11 VAL 142 HB -0.00 0.04 -0.05 -0.04 2.12 2.07 1x9lA11 VAL 142 HG13 -0.00 -0.02 -0.27 -0.04 0.97 0.64 1x9lA11 VAL 142 HG23 0.00 0.02 -0.18 -0.04 0.95 0.75 1x9lA11 LYS 143 H -0.04 0.79 0.45 -0.55 8.42 9.06 1x9lA11 LYS 143 HA -0.03 -0.04 0.60 -0.75 4.32 4.10 1x9lA11 LYS 143 HB2 -0.04 0.06 0.04 -0.04 1.87 1.89 1x9lA11 LYS 143 HB3 -0.03 0.01 -0.17 -0.04 1.79 1.56 1x9lA11 LYS 143 HG2 -0.05 -0.03 -0.09 -0.04 1.46 1.25 1x9lA11 LYS 143 HG3 -0.08 0.08 -0.20 -0.04 1.46 1.21 1x9lA11 LYS 143 HD2 -0.04 0.13 0.01 -0.04 1.69 1.76 1x9lA11 LYS 143 HD3 -0.03 -0.06 -0.06 -0.04 1.68 1.49 1x9lA11 LYS 143 HE2 -0.04 -0.08 -0.00 -0.04 2.99 2.82 1x9lA11 LYS 143 HE3 -0.07 0.05 -0.02 -0.04 2.99 2.91 1x9lA11 LYS 144 H -0.04 0.11 0.11 -0.55 8.42 8.05 1x9lA11 LYS 144 HA -0.09 0.13 0.77 -0.75 4.32 4.38 1x9lA11 LYS 144 HB2 -0.04 0.00 -0.02 -0.04 1.87 1.77 1x9lA11 LYS 144 HB3 -0.03 -0.01 -0.16 -0.04 1.79 1.54 1x9lA11 LYS 144 HG2 -0.03 0.01 -0.28 -0.04 1.46 1.11 1x9lA11 LYS 144 HG3 -0.02 0.04 -0.03 -0.04 1.46 1.42 1x9lA11 LYS 144 HD2 -0.02 -0.02 0.06 -0.04 1.69 1.66 1x9lA11 LYS 144 HD3 -0.03 -0.04 0.13 -0.04 1.68 1.70 1x9lA11 LYS 144 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.94 1x9lA11 LYS 144 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1x9lA11 ASN 145 H -0.09 0.08 0.07 -0.55 8.53 8.04 1x9lA11 ASN 145 HA -0.07 -0.02 0.27 -0.75 4.76 4.18 1x9lA11 ASN 145 HB2 -0.03 -0.07 0.16 -0.04 2.88 2.89 1x9lA11 ASN 145 HB3 -0.03 -0.03 0.05 -0.04 2.79 2.73 1x9lA11 ASN 145 HD21 -0.03 0.53 -0.20 -0.04 7.03 7.29 1x9lA11 ASN 145 HD22 -0.03 -0.11 -0.04 -0.04 7.74 7.52 1x9lA11 ILE 146 H -0.04 0.06 0.07 -0.55 8.25 7.79 1x9lA11 ILE 146 HA -0.05 0.15 0.58 -0.75 4.18 4.10 1x9lA11 ILE 146 HB -0.02 -0.03 0.13 -0.04 1.89 1.92 1x9lA11 ILE 146 HG12 -0.01 -0.00 0.01 -0.04 1.49 1.45 1x9lA11 ILE 146 HG13 -0.03 0.03 0.01 -0.04 1.21 1.18 1x9lA11 ILE 146 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.70 1x9lA11 ILE 146 HD13 -0.03 -0.02 0.01 -0.04 0.88 0.80 1x9lA11 GLU 147 H -0.04 0.83 -0.08 -0.55 8.60 8.76 1x9lA11 GLU 147 HA -0.02 0.02 0.71 -0.75 4.29 4.24 1x9lA11 GLU 147 HB2 -0.04 0.18 -0.55 -0.04 2.09 1.64 1x9lA11 GLU 147 HB3 -0.05 0.01 -0.13 -0.04 1.99 1.78 1x9lA11 GLU 147 HG2 -0.03 -0.09 0.00 -0.04 2.34 2.19 1x9lA11 GLU 147 HG3 -0.02 -0.06 -0.11 -0.04 2.34 2.11 1x9lA11 GLY 148 H -0.02 0.18 0.01 -0.55 8.43 8.06 1x9lA11 GLY 148 HA2 -0.01 0.02 0.37 -0.51 4.01 3.87 1x9lA11 GLY 148 HA3 -0.01 0.09 0.59 -0.51 4.01 4.17 1x9lA11 ARG 149 H -0.02 0.69 -0.21 -0.55 8.46 8.36 1x9lA11 ARG 149 HA -0.01 0.10 -0.00 -0.75 4.34 3.67 1x9lA11 ARG 149 HB2 -0.01 0.02 0.01 -0.04 1.90 1.88 1x9lA11 ARG 149 HB3 -0.01 0.00 0.04 -0.04 1.80 1.79 1x9lA11 ARG 149 HG2 -0.01 0.05 0.09 -0.04 1.67 1.77 1x9lA11 ARG 149 HG3 -0.01 0.00 -0.37 -0.04 1.67 1.26 1x9lA11 ARG 149 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1x9lA11 ARG 149 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15