============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 3 0.840 27.135 -4.170 22.148 -99.200 -91.000 TYR 8 0.840 23.833 9.879 27.035 -99.200 -91.000 PHE 12 1.000 20.663 18.600 27.823 -99.200 -91.000 HIS 22 0.900 24.322 1.498 33.109 -99.200 -91.000 PHE 26 1.000 27.565 -0.797 26.226 -99.200 -91.000 HIS 38 0.900 18.029 18.380 24.405 -99.200 -91.000 PHE 50 1.000 6.615 33.178 25.097 -99.200 -91.000 PHE 78 1.000 32.762 6.242 24.560 -99.200 -91.000 HIS 90 0.900 7.760 9.384 19.239 -99.200 -91.000 HIS 110 0.900 10.745 6.122 34.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mjhA1 VAL 3 HA -0.11 -0.05 0.23 -0.75 4.13 3.44 1mjhA1 VAL 3 HB -0.14 -0.04 0.05 -0.04 2.12 1.96 1mjhA1 VAL 3 HG13 -0.42 -0.01 -0.17 -0.04 0.97 0.33 1mjhA1 VAL 3 HG23 -0.03 -0.00 0.04 -0.04 0.95 0.92 1mjhA1 MET 4 H -0.17 0.22 0.12 -0.55 8.47 8.10 1mjhA1 MET 4 HA -0.23 0.20 0.76 -0.75 4.52 4.48 1mjhA1 MET 4 HB2 -0.04 -0.07 0.05 -0.04 2.15 2.05 1mjhA1 MET 4 HB3 -0.04 0.01 0.02 -0.04 2.03 1.98 1mjhA1 MET 4 HG2 -0.07 0.17 -0.30 -0.04 2.63 2.39 1mjhA1 MET 4 HG3 -0.05 -0.02 -0.09 -0.04 2.56 2.36 1mjhA1 MET 4 HE3 -0.02 0.01 -0.01 -0.04 2.10 2.04 1mjhA1 TYR 5 H -0.11 0.21 -0.00 -0.55 8.29 7.83 1mjhA1 TYR 5 HA 0.11 0.11 0.64 -0.75 4.56 4.67 1mjhA1 TYR 5 HB2 0.22 0.07 0.16 -0.04 3.06 3.47 1mjhA1 TYR 5 HB3 0.35 0.01 0.00 -0.04 2.98 3.30 1mjhA1 TYR 5 HD2 0.07 0.04 -0.11 -0.04 7.15 7.12 1mjhA1 TYR 5 HE2 0.05 0.04 -0.06 -0.04 6.85 6.84 1mjhA1 LYS 6 H 0.10 0.34 0.06 -0.55 8.42 8.36 1mjhA1 LYS 6 HA 0.14 0.19 0.64 -0.75 4.32 4.53 1mjhA1 LYS 6 HB2 0.06 0.02 0.12 -0.04 1.87 2.02 1mjhA1 LYS 6 HB3 0.07 0.02 0.06 -0.04 1.79 1.90 1mjhA1 LYS 6 HG2 0.05 0.02 -0.11 -0.04 1.46 1.38 1mjhA1 LYS 6 HG3 0.03 0.01 -0.10 -0.04 1.46 1.36 1mjhA1 LYS 6 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 1mjhA1 LYS 6 HD3 0.04 0.03 0.02 -0.04 1.68 1.72 1mjhA1 LYS 6 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 1mjhA1 LYS 6 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1mjhA1 LYS 7 H 0.11 0.10 0.08 -0.55 8.42 8.16 1mjhA1 LYS 7 HA 0.07 0.35 1.08 -0.75 4.32 5.07 1mjhA1 LYS 7 HB2 0.05 0.02 -0.11 -0.04 1.87 1.80 1mjhA1 LYS 7 HB3 0.05 -0.01 0.14 -0.04 1.79 1.93 1mjhA1 LYS 7 HG2 0.02 -0.08 -0.26 -0.04 1.46 1.10 1mjhA1 LYS 7 HG3 0.03 -0.03 -0.09 -0.04 1.46 1.33 1mjhA1 LYS 7 HD2 0.03 0.12 -0.32 -0.04 1.69 1.48 1mjhA1 LYS 7 HD3 0.02 -0.04 -0.16 -0.04 1.68 1.46 1mjhA1 LYS 7 HE2 0.03 -0.09 -0.08 -0.04 2.99 2.81 1mjhA1 LYS 7 HE3 0.03 -0.05 -0.06 -0.04 2.99 2.86 1mjhA1 ILE 8 H -0.01 0.72 0.34 -0.55 8.25 8.75 1mjhA1 ILE 8 HA -0.03 0.21 0.94 -0.75 4.18 4.55 1mjhA1 ILE 8 HB -0.17 0.02 0.12 -0.04 1.89 1.82 1mjhA1 ILE 8 HG12 -0.14 -0.02 -0.14 -0.04 1.49 1.15 1mjhA1 ILE 8 HG13 0.07 -0.04 -0.41 -0.04 1.21 0.79 1mjhA1 ILE 8 HG23 -0.19 -0.03 -0.33 -0.04 0.93 0.34 1mjhA1 ILE 8 HD13 -0.02 0.02 -0.11 -0.04 0.88 0.73 1mjhA1 LEU 9 H -0.04 0.73 0.39 -0.55 8.37 8.91 1mjhA1 LEU 9 HA -0.02 0.19 1.04 -0.75 4.35 4.80 1mjhA1 LEU 9 HB2 -0.02 0.01 0.00 -0.04 1.64 1.59 1mjhA1 LEU 9 HB3 -0.02 0.00 0.19 -0.04 1.64 1.77 1mjhA1 LEU 9 HG -0.04 -0.04 -0.28 -0.04 1.64 1.24 1mjhA1 LEU 9 HD13 -0.04 0.05 -0.12 -0.04 0.93 0.77 1mjhA1 LEU 9 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.72 1mjhA1 TYR 10 H 0.04 0.81 0.24 -0.55 8.29 8.82 1mjhA1 TYR 10 HA -0.10 0.35 0.94 -0.75 4.56 5.01 1mjhA1 TYR 10 HB2 -0.14 0.03 -0.01 -0.04 3.06 2.90 1mjhA1 TYR 10 HB3 -0.11 -0.00 0.13 -0.04 2.98 2.96 1mjhA1 TYR 10 HD2 -0.07 0.19 0.02 -0.04 7.15 7.26 1mjhA1 TYR 10 HE2 -0.02 -0.06 -0.07 -0.04 6.85 6.66 1mjhA1 PRO 11 HA -0.25 0.24 0.91 -0.51 4.44 4.83 1mjhA1 PRO 11 HB2 -0.15 -0.09 -0.00 -0.04 2.28 2.00 1mjhA1 PRO 11 HB3 -0.12 0.02 0.00 -0.04 2.02 1.88 1mjhA1 PRO 11 HG2 -0.10 -0.09 0.09 -0.04 2.03 1.88 1mjhA1 PRO 11 HG3 -0.07 0.03 -0.05 -0.04 2.03 1.90 1mjhA1 PRO 11 HD2 -0.01 0.41 0.20 -0.04 3.68 4.24 1mjhA1 PRO 11 HD3 -0.04 0.17 -0.25 -0.04 3.65 3.49 1mjhA1 THR 12 H -0.36 0.76 0.38 -0.55 8.28 8.50 1mjhA1 THR 12 HA -0.35 0.12 1.05 -0.75 4.39 4.46 1mjhA1 THR 12 HB -0.80 0.15 -0.07 -0.04 4.32 3.55 1mjhA1 THR 12 HG23 -0.31 0.04 -0.04 -0.04 1.22 0.87 1mjhA1 ASP 13 H -0.21 0.07 0.15 -0.55 8.40 7.86 1mjhA1 ASP 13 HA -0.23 0.28 0.87 -0.75 4.63 4.80 1mjhA1 ASP 13 HB2 -0.03 0.04 0.21 -0.04 2.71 2.89 1mjhA1 ASP 13 HB3 -0.08 0.04 0.09 -0.04 2.70 2.70 1mjhA1 PHE 14 H -0.39 0.08 -0.09 -0.55 8.34 7.38 1mjhA1 PHE 14 HA -0.01 0.09 0.23 -0.75 4.62 4.18 1mjhA1 PHE 14 HB2 -0.05 0.12 0.03 -0.04 3.15 3.20 1mjhA1 PHE 14 HB3 -0.04 0.05 0.10 -0.04 3.06 3.13 1mjhA1 PHE 14 HD2 -0.13 0.04 -0.15 -0.04 7.28 7.00 1mjhA1 PHE 14 HE2 -0.54 0.02 -0.13 -0.04 7.38 6.69 1mjhA1 PHE 14 HZ -0.43 0.03 -0.03 -0.04 7.32 6.86 1mjhA1 SER 15 H 0.01 -0.16 -0.28 -0.55 8.46 7.49 1mjhA1 SER 15 HA 0.07 0.30 0.57 -0.75 4.49 4.67 1mjhA1 SER 15 HB2 0.04 0.12 -0.10 -0.04 3.95 3.98 1mjhA1 SER 15 HB3 0.03 0.03 -0.16 -0.04 3.93 3.79 1mjhA1 GLU 16 H 0.04 0.24 0.12 -0.55 8.60 8.45 1mjhA1 GLU 16 HA 0.05 0.17 0.36 -0.75 4.29 4.12 1mjhA1 GLU 16 HB2 0.03 -0.03 0.12 -0.04 2.09 2.17 1mjhA1 GLU 16 HB3 0.03 0.06 0.09 -0.04 1.99 2.13 1mjhA1 GLU 16 HG2 0.04 -0.06 0.13 -0.04 2.34 2.40 1mjhA1 GLU 16 HG3 0.02 0.07 0.06 -0.04 2.34 2.46 1mjhA1 THR 17 H 0.05 0.08 -0.15 -0.55 8.28 7.71 1mjhA1 THR 17 HA 0.05 0.18 0.32 -0.75 4.39 4.18 1mjhA1 THR 17 HB 0.07 0.22 0.04 -0.04 4.32 4.60 1mjhA1 THR 17 HG23 0.07 -0.04 -0.04 -0.04 1.22 1.17 1mjhA1 ALA 18 H 0.05 -0.03 -0.24 -0.55 8.40 7.64 1mjhA1 ALA 18 HA 0.10 0.05 0.38 -0.75 4.34 4.12 1mjhA1 ALA 18 HB3 0.02 0.03 0.14 -0.04 1.41 1.56 1mjhA1 GLU 19 H 0.09 0.34 -0.51 -0.55 8.60 7.97 1mjhA1 GLU 19 HA 0.12 0.03 0.43 -0.75 4.29 4.12 1mjhA1 GLU 19 HB2 0.09 -0.00 0.01 -0.04 2.09 2.15 1mjhA1 GLU 19 HB3 0.07 0.20 0.16 -0.04 1.99 2.38 1mjhA1 GLU 19 HG2 0.05 0.02 -0.18 -0.04 2.34 2.18 1mjhA1 GLU 19 HG3 0.06 -0.01 -0.00 -0.04 2.34 2.35 1mjhA1 ILE 20 H 0.07 0.30 -0.17 -0.55 8.25 7.91 1mjhA1 ILE 20 HA 0.07 0.05 0.41 -0.75 4.18 3.96 1mjhA1 ILE 20 HB 0.07 0.08 0.09 -0.04 1.89 2.09 1mjhA1 ILE 20 HG12 0.05 -0.01 0.02 -0.04 1.49 1.51 1mjhA1 ILE 20 HG13 0.05 0.18 0.12 -0.04 1.21 1.53 1mjhA1 ILE 20 HG23 0.12 0.01 -0.04 -0.04 0.93 0.98 1mjhA1 ILE 20 HD13 0.04 -0.03 -0.03 -0.04 0.88 0.83 1mjhA1 ALA 21 H 0.09 0.41 -0.21 -0.55 8.40 8.15 1mjhA1 ALA 21 HA 0.07 0.02 0.23 -0.75 4.34 3.91 1mjhA1 ALA 21 HB3 0.10 0.02 -0.11 -0.04 1.41 1.38 1mjhA1 LEU 22 H 0.02 0.38 -0.37 -0.55 8.37 7.86 1mjhA1 LEU 22 HA -0.58 -0.00 0.40 -0.75 4.35 3.42 1mjhA1 LEU 22 HB2 -0.02 -0.05 0.09 -0.04 1.64 1.61 1mjhA1 LEU 22 HB3 -0.00 0.23 0.15 -0.04 1.64 1.97 1mjhA1 LEU 22 HG -0.06 0.02 -0.17 -0.04 1.64 1.39 1mjhA1 LEU 22 HD13 -0.19 -0.01 0.01 -0.04 0.93 0.69 1mjhA1 LEU 22 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 1mjhA1 LYS 23 H 0.02 0.41 -0.24 -0.55 8.42 8.05 1mjhA1 LYS 23 HA -0.03 0.04 0.32 -0.75 4.32 3.90 1mjhA1 LYS 23 HB2 -0.05 0.10 0.05 -0.04 1.87 1.93 1mjhA1 LYS 23 HB3 -0.08 -0.03 0.00 -0.04 1.79 1.64 1mjhA1 LYS 23 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.41 1mjhA1 LYS 23 HG3 0.02 0.11 0.12 -0.04 1.46 1.66 1mjhA1 LYS 23 HD2 0.03 -0.02 0.06 -0.04 1.69 1.73 1mjhA1 LYS 23 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1mjhA1 LYS 23 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1mjhA1 LYS 23 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.88 1mjhA1 HIS 24 H 0.15 0.28 -0.27 -0.55 8.41 8.02 1mjhA1 HIS 24 HA 0.07 0.07 0.57 -0.75 4.63 4.58 1mjhA1 HIS 24 HB2 -0.06 0.12 0.10 -0.04 3.26 3.38 1mjhA1 HIS 24 HB3 0.01 -0.01 -0.03 -0.04 3.20 3.13 1mjhA1 HIS 24 HD2 -0.00 0.22 -0.09 -0.04 6.97 7.05 1mjhA1 HIS 24 HE1 0.03 -0.00 -0.04 -0.04 7.75 7.70 1mjhA1 VAL 25 H -0.12 0.42 -0.09 -0.55 8.24 7.90 1mjhA1 VAL 25 HA -0.19 0.01 0.32 -0.75 4.13 3.51 1mjhA1 VAL 25 HB -0.33 0.10 0.11 -0.04 2.12 1.97 1mjhA1 VAL 25 HG13 -0.41 -0.01 -0.14 -0.04 0.97 0.37 1mjhA1 VAL 25 HG23 -0.56 0.02 -0.02 -0.04 0.95 0.34 1mjhA1 LYS 26 H 0.01 0.45 -0.23 -0.55 8.42 8.10 1mjhA1 LYS 26 HA 0.37 0.04 0.28 -0.75 4.32 4.26 1mjhA1 LYS 26 HB2 0.04 0.09 0.13 -0.04 1.87 2.08 1mjhA1 LYS 26 HB3 0.07 -0.01 0.05 -0.04 1.79 1.86 1mjhA1 LYS 26 HG2 0.14 -0.00 -0.04 -0.04 1.46 1.52 1mjhA1 LYS 26 HG3 0.02 0.10 0.03 -0.04 1.46 1.57 1mjhA1 LYS 26 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 1mjhA1 LYS 26 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 1mjhA1 LYS 26 HE2 0.05 0.05 -0.17 -0.04 2.99 2.88 1mjhA1 LYS 26 HE3 0.01 -0.04 -0.12 -0.04 2.99 2.80 1mjhA1 ALA 27 H 0.09 0.30 -0.33 -0.55 8.40 7.91 1mjhA1 ALA 27 HA 0.04 0.03 0.37 -0.75 4.34 4.03 1mjhA1 ALA 27 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 1mjhA1 PHE 28 H 0.42 0.41 -0.45 -0.55 8.34 8.17 1mjhA1 PHE 28 HA 0.05 0.01 0.59 -0.75 4.62 4.52 1mjhA1 PHE 28 HB2 0.11 0.18 0.11 -0.04 3.15 3.51 1mjhA1 PHE 28 HB3 0.14 -0.05 0.03 -0.04 3.06 3.14 1mjhA1 PHE 28 HD2 -0.01 0.11 -0.08 -0.04 7.28 7.27 1mjhA1 PHE 28 HE2 -0.60 -0.06 -0.09 -0.04 7.38 6.59 1mjhA1 PHE 28 HZ -0.31 -0.06 -0.08 -0.04 7.32 6.82 1mjhA1 LYS 29 H 0.15 0.43 -0.39 -0.55 8.42 8.06 1mjhA1 LYS 29 HA -0.08 -0.05 0.24 -0.75 4.32 3.68 1mjhA1 LYS 29 HB2 -0.41 -0.07 0.08 -0.04 1.87 1.43 1mjhA1 LYS 29 HB3 -0.11 0.03 0.17 -0.04 1.79 1.84 1mjhA1 LYS 29 HG2 -0.30 0.11 0.08 -0.04 1.46 1.31 1mjhA1 LYS 29 HG3 -0.20 0.11 0.05 -0.04 1.46 1.39 1mjhA1 LYS 29 HD2 -0.87 -0.12 -0.07 -0.04 1.69 0.60 1mjhA1 LYS 29 HD3 -0.96 -0.06 -0.24 -0.04 1.68 0.38 1mjhA1 LYS 29 HE2 -0.20 0.04 0.09 -0.04 2.99 2.88 1mjhA1 LYS 29 HE3 -0.18 0.01 0.04 -0.04 2.99 2.82 1mjhA1 THR 30 H -0.04 0.14 0.14 -0.55 8.28 7.97 1mjhA1 THR 30 HA -0.03 0.15 0.59 -0.75 4.39 4.34 1mjhA1 THR 30 HB -0.01 -0.25 0.25 -0.04 4.32 4.28 1mjhA1 THR 30 HG23 0.01 0.08 -0.06 -0.04 1.22 1.21 1mjhA1 LEU 31 H -0.02 0.08 0.16 -0.55 8.37 8.05 1mjhA1 LEU 31 HA -0.03 0.18 0.51 -0.75 4.35 4.26 1mjhA1 LEU 31 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 1mjhA1 LEU 31 HB3 -0.02 -0.01 0.08 -0.04 1.64 1.66 1mjhA1 LEU 31 HG -0.01 -0.03 0.03 -0.04 1.64 1.58 1mjhA1 LEU 31 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.87 1mjhA1 LEU 31 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 1mjhA1 LYS 32 H -0.01 -0.05 -0.15 -0.55 8.42 7.67 1mjhA1 LYS 32 HA 0.00 0.09 0.56 -0.75 4.32 4.21 1mjhA1 LYS 32 HB2 0.02 0.06 -0.03 -0.04 1.87 1.89 1mjhA1 LYS 32 HB3 0.02 -0.00 0.11 -0.04 1.79 1.88 1mjhA1 LYS 32 HG2 0.00 -0.14 0.01 -0.04 1.46 1.28 1mjhA1 LYS 32 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1mjhA1 LYS 32 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 1mjhA1 LYS 32 HD3 0.00 0.04 -0.07 -0.04 1.68 1.62 1mjhA1 LYS 32 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1mjhA1 LYS 32 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 1mjhA1 ALA 33 H 0.02 0.03 0.15 -0.55 8.40 8.05 1mjhA1 ALA 33 HA 0.01 0.16 0.62 -0.75 4.34 4.38 1mjhA1 ALA 33 HB3 0.03 -0.01 0.13 -0.04 1.41 1.51 1mjhA1 GLU 34 H 0.06 0.28 0.29 -0.55 8.60 8.69 1mjhA1 GLU 34 HA 0.15 0.29 0.98 -0.75 4.29 4.96 1mjhA1 GLU 34 HB2 0.47 -0.06 -0.12 -0.04 2.09 2.34 1mjhA1 GLU 34 HB3 0.31 0.11 0.09 -0.04 1.99 2.46 1mjhA1 GLU 34 HG2 -0.01 0.20 -0.19 -0.04 2.34 2.30 1mjhA1 GLU 34 HG3 0.04 -0.04 -0.10 -0.04 2.34 2.20 1mjhA1 GLU 35 H 0.18 0.68 0.40 -0.55 8.60 9.32 1mjhA1 GLU 35 HA 0.16 0.28 1.09 -0.75 4.29 5.07 1mjhA1 GLU 35 HB2 0.08 -0.02 -0.11 -0.04 2.09 2.00 1mjhA1 GLU 35 HB3 0.07 -0.01 0.14 -0.04 1.99 2.14 1mjhA1 GLU 35 HG2 0.03 -0.09 -0.30 -0.04 2.34 1.94 1mjhA1 GLU 35 HG3 0.05 0.10 -0.05 -0.04 2.34 2.40 1mjhA1 VAL 36 H -0.00 0.67 0.35 -0.55 8.24 8.71 1mjhA1 VAL 36 HA -0.13 0.23 0.96 -0.75 4.13 4.44 1mjhA1 VAL 36 HB -0.20 -0.04 0.06 -0.04 2.12 1.89 1mjhA1 VAL 36 HG13 -0.08 -0.03 -0.31 -0.04 0.97 0.51 1mjhA1 VAL 36 HG23 -0.97 0.01 -0.16 -0.04 0.95 -0.21 1mjhA1 ILE 37 H -0.03 0.77 0.25 -0.55 8.25 8.68 1mjhA1 ILE 37 HA -0.00 0.24 0.98 -0.75 4.18 4.64 1mjhA1 ILE 37 HB -0.01 -0.10 0.15 -0.04 1.89 1.88 1mjhA1 ILE 37 HG12 -0.00 0.02 -0.13 -0.04 1.49 1.34 1mjhA1 ILE 37 HG13 -0.00 0.01 -0.11 -0.04 1.21 1.06 1mjhA1 ILE 37 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 1mjhA1 ILE 37 HD13 0.01 0.01 -0.11 -0.04 0.88 0.75 1mjhA1 LEU 38 H 0.01 0.61 0.14 -0.55 8.37 8.58 1mjhA1 LEU 38 HA 0.01 0.22 0.85 -0.75 4.35 4.68 1mjhA1 LEU 38 HB2 0.06 0.03 -0.07 -0.04 1.64 1.62 1mjhA1 LEU 38 HB3 0.03 -0.03 0.08 -0.04 1.64 1.69 1mjhA1 LEU 38 HG 0.04 -0.05 -0.18 -0.04 1.64 1.41 1mjhA1 LEU 38 HD13 0.10 0.03 -0.02 -0.04 0.93 0.99 1mjhA1 LEU 38 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 1mjhA1 LEU 39 H -0.13 0.59 0.30 -0.55 8.37 8.59 1mjhA1 LEU 39 HA -0.02 0.31 1.03 -0.75 4.35 4.91 1mjhA1 LEU 39 HB2 -0.05 0.05 -0.24 -0.04 1.64 1.36 1mjhA1 LEU 39 HB3 -0.10 -0.02 -0.04 -0.04 1.64 1.44 1mjhA1 LEU 39 HG -0.11 -0.11 -0.50 -0.04 1.64 0.87 1mjhA1 LEU 39 HD13 -0.06 0.04 -0.20 -0.04 0.93 0.68 1mjhA1 LEU 39 HD23 -0.08 -0.02 -0.24 -0.04 0.89 0.52 1mjhA1 HIS 40 H 0.02 0.73 0.35 -0.55 8.41 8.97 1mjhA1 HIS 40 HA -0.22 0.26 1.16 -0.75 4.63 5.07 1mjhA1 HIS 40 HB2 -0.12 0.01 0.03 -0.04 3.26 3.14 1mjhA1 HIS 40 HB3 0.04 -0.01 0.15 -0.04 3.20 3.33 1mjhA1 HIS 40 HD2 0.09 -0.03 -0.18 -0.04 6.97 6.81 1mjhA1 HIS 40 HE1 -0.16 -0.08 0.07 -0.04 7.75 7.54 1mjhA1 VAL 41 H -0.54 0.17 0.09 -0.55 8.24 7.41 1mjhA1 VAL 41 HA -0.23 0.29 0.94 -0.75 4.13 4.38 1mjhA1 VAL 41 HB -0.23 -0.11 -0.00 -0.04 2.12 1.73 1mjhA1 VAL 41 HG13 -0.13 -0.02 -0.59 -0.04 0.97 0.18 1mjhA1 VAL 41 HG23 -0.15 0.02 -0.19 -0.04 0.95 0.60 1mjhA1 ILE 42 H -0.14 0.81 0.27 -0.55 8.25 8.64 1mjhA1 ILE 42 HA -0.07 0.08 0.72 -0.75 4.18 4.15 1mjhA1 ILE 42 HB -0.02 -0.04 0.13 -0.04 1.89 1.92 1mjhA1 ILE 42 HG12 0.19 0.02 -0.10 -0.04 1.49 1.55 1mjhA1 ILE 42 HG13 0.07 -0.01 -0.14 -0.04 1.21 1.09 1mjhA1 ILE 42 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 1mjhA1 ILE 42 HD13 0.07 0.01 -0.15 -0.04 0.88 0.77 1mjhA1 ASP 43 H -0.04 0.17 0.18 -0.55 8.40 8.16 1mjhA1 ASP 43 HA -0.06 0.29 0.53 -0.75 4.63 4.63 1mjhA1 ASP 43 HB2 -0.05 0.05 0.18 -0.04 2.71 2.85 1mjhA1 ASP 43 HB3 -0.02 0.02 0.24 -0.04 2.70 2.90 1mjhA1 GLU 44 H -0.04 0.63 0.37 -0.55 8.60 9.01 1mjhA1 GLU 44 HA -0.02 0.12 0.36 -0.75 4.29 3.99 1mjhA1 GLU 44 HB2 -0.02 0.04 0.03 -0.04 2.09 2.11 1mjhA1 GLU 44 HB3 -0.03 0.05 0.04 -0.04 1.99 2.00 1mjhA1 GLU 44 HG2 -0.04 -0.01 -0.14 -0.04 2.34 2.12 1mjhA1 GLU 44 HG3 -0.02 0.03 -0.25 -0.04 2.34 2.06 1mjhA1 ARG 45 H -0.02 0.07 -0.23 -0.55 8.46 7.74 1mjhA1 ARG 45 HA 0.00 0.12 0.43 -0.75 4.34 4.14 1mjhA1 ARG 45 HB2 -0.00 -0.02 0.02 -0.04 1.90 1.86 1mjhA1 ARG 45 HB3 0.00 0.08 0.08 -0.04 1.80 1.92 1mjhA1 ARG 45 HG2 -0.00 0.08 0.00 -0.04 1.67 1.71 1mjhA1 ARG 45 HG3 -0.01 -0.11 0.02 -0.04 1.67 1.52 1mjhA1 ARG 45 HD2 0.01 0.07 0.01 -0.04 3.22 3.27 1mjhA1 ARG 45 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1mjhA1 GLU 46 H -0.00 0.35 -0.38 -0.55 8.60 8.03 1mjhA1 GLU 46 HA 0.02 0.19 0.67 -0.75 4.29 4.41 1mjhA1 GLU 46 HB2 0.01 0.08 0.09 -0.04 2.09 2.23 1mjhA1 GLU 46 HB3 0.02 0.04 0.13 -0.04 1.99 2.14 1mjhA1 GLU 46 HG2 0.01 -0.14 -0.06 -0.04 2.34 2.10 1mjhA1 GLU 46 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1mjhA1 ILE 47 H 0.00 0.15 -0.34 -0.55 8.25 7.52 1mjhA1 ILE 47 HA -0.00 0.16 0.75 -0.75 4.18 4.33 1mjhA1 ILE 47 HB -0.01 0.07 0.10 -0.04 1.89 2.02 1mjhA1 ILE 47 HG12 -0.01 0.09 -0.08 -0.04 1.49 1.45 1mjhA1 ILE 47 HG13 -0.02 -0.03 -0.08 -0.04 1.21 1.03 1mjhA1 ILE 47 HG23 -0.02 0.00 -0.12 -0.04 0.93 0.75 1mjhA1 ILE 47 HD13 -0.02 0.01 -0.21 -0.04 0.88 0.62 1mjhA1 LYS 48 H 0.01 0.28 -0.04 -0.55 8.42 8.11 1mjhA1 LYS 48 HA 0.03 0.04 0.20 -0.75 4.32 3.83 1mjhA1 LYS 48 HB2 0.01 0.06 0.05 -0.04 1.87 1.96 1mjhA1 LYS 48 HB3 0.02 0.00 0.06 -0.04 1.79 1.82 1mjhA1 LYS 48 HG2 0.01 -0.02 0.02 -0.04 1.46 1.42 1mjhA1 LYS 48 HG3 0.00 0.15 0.10 -0.04 1.46 1.67 1mjhA1 LYS 48 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1mjhA1 LYS 48 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 1mjhA1 LYS 48 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1mjhA1 LYS 48 HE3 -0.01 -0.04 -0.21 -0.04 2.99 2.69 1mjhA1 VAL 66 HA 0.09 0.05 0.63 -0.75 4.13 4.15 1mjhA1 VAL 66 HB 0.03 -0.05 0.06 -0.04 2.12 2.11 1mjhA1 VAL 66 HG13 0.03 0.03 -0.74 -0.04 0.97 0.25 1mjhA1 VAL 66 HG23 -0.03 0.02 0.08 -0.04 0.95 0.97 1mjhA1 GLU 67 H 0.05 0.22 0.23 -0.55 8.60 8.55 1mjhA1 GLU 67 HA 0.06 0.17 0.68 -0.75 4.29 4.44 1mjhA1 GLU 67 HB2 0.03 0.05 0.14 -0.04 2.09 2.27 1mjhA1 GLU 67 HB3 0.03 0.01 0.16 -0.04 1.99 2.15 1mjhA1 GLU 67 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.26 1mjhA1 GLU 67 HG3 0.02 0.01 0.13 -0.04 2.34 2.45 1mjhA1 GLU 68 H 0.06 0.20 0.05 -0.55 8.60 8.37 1mjhA1 GLU 68 HA 0.03 0.10 0.54 -0.75 4.29 4.20 1mjhA1 GLU 68 HB2 0.06 0.08 0.03 -0.04 2.09 2.22 1mjhA1 GLU 68 HB3 0.04 0.03 0.08 -0.04 1.99 2.10 1mjhA1 GLU 68 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 1mjhA1 GLU 68 HG3 0.03 -0.12 0.08 -0.04 2.34 2.29 1mjhA1 PHE 69 H 0.19 0.12 -0.55 -0.55 8.34 7.55 1mjhA1 PHE 69 HA 0.00 0.07 0.44 -0.75 4.62 4.38 1mjhA1 PHE 69 HB2 0.00 0.01 0.04 -0.04 3.15 3.16 1mjhA1 PHE 69 HB3 0.00 0.28 -0.18 -0.04 3.06 3.11 1mjhA1 PHE 69 HD2 0.00 0.05 -0.10 -0.04 7.28 7.19 1mjhA1 PHE 69 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 1mjhA1 PHE 69 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.28 1mjhA1 GLU 70 H 0.09 0.32 -0.32 -0.55 8.60 8.14 1mjhA1 GLU 70 HA -0.13 0.12 0.41 -0.75 4.29 3.94 1mjhA1 GLU 70 HB2 0.03 0.08 0.24 -0.04 2.09 2.40 1mjhA1 GLU 70 HB3 -0.01 -0.06 -0.06 -0.04 1.99 1.82 1mjhA1 GLU 70 HG2 0.02 -0.05 -0.04 -0.04 2.34 2.23 1mjhA1 GLU 70 HG3 0.08 0.12 0.10 -0.04 2.34 2.60 1mjhA1 ASN 71 H -0.02 0.43 -0.13 -0.55 8.53 8.27 1mjhA1 ASN 71 HA -0.03 0.01 0.39 -0.75 4.76 4.38 1mjhA1 ASN 71 HB2 -0.01 0.05 0.14 -0.04 2.88 3.03 1mjhA1 ASN 71 HB3 -0.02 -0.01 0.00 -0.04 2.79 2.73 1mjhA1 ASN 71 HD21 0.00 -0.05 0.01 -0.04 7.03 6.95 1mjhA1 ASN 71 HD22 0.01 0.01 0.02 -0.04 7.74 7.73 1mjhA1 GLU 72 H -0.07 0.44 -0.34 -0.55 8.60 8.09 1mjhA1 GLU 72 HA -0.05 0.00 0.41 -0.75 4.29 3.90 1mjhA1 GLU 72 HB2 -0.03 0.11 0.15 -0.04 2.09 2.28 1mjhA1 GLU 72 HB3 -0.15 0.13 0.13 -0.04 1.99 2.06 1mjhA1 GLU 72 HG2 -0.07 -0.02 -0.13 -0.04 2.34 2.07 1mjhA1 GLU 72 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 1mjhA1 LEU 73 H -0.29 0.54 -0.19 -0.55 8.37 7.89 1mjhA1 LEU 73 HA -0.18 0.00 0.52 -0.75 4.35 3.94 1mjhA1 LEU 73 HB2 -0.53 0.05 0.15 -0.04 1.64 1.26 1mjhA1 LEU 73 HB3 -0.27 0.12 0.23 -0.04 1.64 1.69 1mjhA1 LEU 73 HG -0.10 -0.06 -0.16 -0.04 1.64 1.28 1mjhA1 LEU 73 HD13 -0.09 -0.04 0.07 -0.04 0.93 0.83 1mjhA1 LEU 73 HD23 -0.11 0.02 0.05 -0.04 0.89 0.81 1mjhA1 LYS 74 H -0.10 0.87 0.01 -0.55 8.42 8.65 1mjhA1 LYS 74 HA -0.03 -0.05 0.38 -0.75 4.32 3.86 1mjhA1 LYS 74 HB2 -0.04 0.15 0.21 -0.04 1.87 2.15 1mjhA1 LYS 74 HB3 -0.02 -0.06 -0.09 -0.04 1.79 1.58 1mjhA1 LYS 74 HG2 -0.04 0.15 0.00 -0.04 1.46 1.53 1mjhA1 LYS 74 HG3 -0.03 -0.05 -0.09 -0.04 1.46 1.25 1mjhA1 LYS 74 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1mjhA1 LYS 74 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 1mjhA1 LYS 74 HE2 -0.02 0.04 -0.06 -0.04 2.99 2.91 1mjhA1 LYS 74 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 1mjhA1 ASN 75 H -0.05 0.72 -0.14 -0.55 8.53 8.52 1mjhA1 ASN 75 HA -0.02 0.00 0.49 -0.75 4.76 4.48 1mjhA1 ASN 75 HB2 -0.03 0.13 0.08 -0.04 2.88 3.02 1mjhA1 ASN 75 HB3 -0.02 -0.06 -0.07 -0.04 2.79 2.60 1mjhA1 ASN 75 HD21 -0.02 -0.08 -0.10 -0.04 7.03 6.80 1mjhA1 ASN 75 HD22 -0.02 -0.02 -0.08 -0.04 7.74 7.57 1mjhA1 LYS 76 H -0.05 0.54 -0.15 -0.55 8.42 8.21 1mjhA1 LYS 76 HA -0.03 0.02 0.58 -0.75 4.32 4.14 1mjhA1 LYS 76 HB2 -0.04 0.08 0.17 -0.04 1.87 2.04 1mjhA1 LYS 76 HB3 -0.05 0.09 0.22 -0.04 1.79 2.01 1mjhA1 LYS 76 HG2 -0.03 -0.05 -0.05 -0.04 1.46 1.30 1mjhA1 LYS 76 HG3 -0.03 -0.03 0.09 -0.04 1.46 1.45 1mjhA1 LYS 76 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1mjhA1 LYS 76 HD3 -0.03 0.04 0.03 -0.04 1.68 1.67 1mjhA1 LYS 76 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1mjhA1 LYS 76 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1mjhA1 LEU 77 H -0.02 0.68 -0.05 -0.55 8.37 8.43 1mjhA1 LEU 77 HA 0.01 -0.01 0.25 -0.75 4.35 3.85 1mjhA1 LEU 77 HB2 0.01 0.11 0.14 -0.04 1.64 1.85 1mjhA1 LEU 77 HB3 0.07 -0.10 0.03 -0.04 1.64 1.60 1mjhA1 LEU 77 HG -0.02 0.13 0.07 -0.04 1.64 1.78 1mjhA1 LEU 77 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1mjhA1 LEU 77 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.86 1mjhA1 THR 78 H 0.00 0.62 -0.13 -0.55 8.28 8.23 1mjhA1 THR 78 HA 0.05 -0.04 0.38 -0.75 4.39 4.02 1mjhA1 THR 78 HB -0.00 0.09 0.13 -0.04 4.32 4.50 1mjhA1 THR 78 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 1mjhA1 GLU 79 H -0.01 0.69 -0.12 -0.55 8.60 8.61 1mjhA1 GLU 79 HA -0.02 -0.00 0.54 -0.75 4.29 4.06 1mjhA1 GLU 79 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.15 1mjhA1 GLU 79 HB3 -0.02 0.16 0.25 -0.04 1.99 2.34 1mjhA1 GLU 79 HG2 -0.04 -0.00 -0.31 -0.04 2.34 1.95 1mjhA1 GLU 79 HG3 -0.03 -0.05 -0.00 -0.04 2.34 2.22 1mjhA1 GLU 80 H -0.04 0.68 -0.09 -0.55 8.60 8.61 1mjhA1 GLU 80 HA -0.10 0.01 0.34 -0.75 4.29 3.78 1mjhA1 GLU 80 HB2 -0.05 0.07 0.16 -0.04 2.09 2.23 1mjhA1 GLU 80 HB3 -0.11 -0.07 0.06 -0.04 1.99 1.83 1mjhA1 GLU 80 HG2 -0.06 -0.04 0.03 -0.04 2.34 2.23 1mjhA1 GLU 80 HG3 -0.04 0.20 0.07 -0.04 2.34 2.53 1mjhA1 ALA 81 H -0.03 0.74 -0.07 -0.55 8.40 8.49 1mjhA1 ALA 81 HA -0.32 -0.04 0.24 -0.75 4.34 3.47 1mjhA1 ALA 81 HB3 0.13 0.01 0.06 -0.04 1.41 1.57 1mjhA1 LYS 82 H -0.03 0.65 -0.12 -0.55 8.42 8.36 1mjhA1 LYS 82 HA -0.00 -0.03 0.44 -0.75 4.32 3.97 1mjhA1 LYS 82 HB2 -0.02 0.15 0.17 -0.04 1.87 2.12 1mjhA1 LYS 82 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 1mjhA1 LYS 82 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 1mjhA1 LYS 82 HG3 0.01 0.07 0.07 -0.04 1.46 1.58 1mjhA1 LYS 82 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 1mjhA1 LYS 82 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.61 1mjhA1 LYS 82 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1mjhA1 LYS 82 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1mjhA1 ASN 83 H -0.09 0.50 -0.18 -0.55 8.53 8.21 1mjhA1 ASN 83 HA -0.06 0.03 0.50 -0.75 4.76 4.48 1mjhA1 ASN 83 HB2 -0.12 0.12 0.19 -0.04 2.88 3.03 1mjhA1 ASN 83 HB3 -0.08 -0.05 0.05 -0.04 2.79 2.67 1mjhA1 ASN 83 HD21 -0.04 -0.07 -0.04 -0.04 7.03 6.83 1mjhA1 ASN 83 HD22 -0.06 -0.04 -0.09 -0.04 7.74 7.50 1mjhA1 LYS 84 H -0.29 0.54 -0.03 -0.55 8.42 8.08 1mjhA1 LYS 84 HA -0.20 0.03 0.42 -0.75 4.32 3.81 1mjhA1 LYS 84 HB2 -1.21 0.09 0.11 -0.04 1.87 0.82 1mjhA1 LYS 84 HB3 -0.82 -0.08 -0.00 -0.04 1.79 0.85 1mjhA1 LYS 84 HG2 -0.33 -0.03 0.02 -0.04 1.46 1.08 1mjhA1 LYS 84 HG3 -0.37 0.03 0.04 -0.04 1.46 1.12 1mjhA1 LYS 84 HD2 -0.83 0.02 -0.10 -0.04 1.69 0.74 1mjhA1 LYS 84 HD3 -1.00 -0.06 -0.03 -0.04 1.68 0.54 1mjhA1 LYS 84 HE2 -0.16 0.00 -0.00 -0.04 2.99 2.79 1mjhA1 LYS 84 HE3 -0.20 0.01 -0.01 -0.04 2.99 2.75 1mjhA1 MET 85 H -0.11 0.65 -0.15 -0.55 8.47 8.30 1mjhA1 MET 85 HA 0.11 -0.04 0.30 -0.75 4.52 4.13 1mjhA1 MET 85 HB2 0.03 0.11 0.14 -0.04 2.15 2.40 1mjhA1 MET 85 HB3 0.07 -0.06 0.01 -0.04 2.03 2.01 1mjhA1 MET 85 HG2 0.24 0.06 0.02 -0.04 2.63 2.91 1mjhA1 MET 85 HG3 0.15 -0.03 -0.11 -0.04 2.56 2.52 1mjhA1 MET 85 HE3 0.08 0.01 -0.18 -0.04 2.10 1.96 1mjhA1 GLU 86 H -0.02 0.55 -0.20 -0.55 8.60 8.38 1mjhA1 GLU 86 HA 0.01 -0.02 0.30 -0.75 4.29 3.83 1mjhA1 GLU 86 HB2 -0.01 0.07 0.16 -0.04 2.09 2.27 1mjhA1 GLU 86 HB3 -0.02 0.17 0.19 -0.04 1.99 2.28 1mjhA1 GLU 86 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.27 1mjhA1 GLU 86 HG3 -0.00 -0.02 -0.26 -0.04 2.34 2.02 1mjhA1 ASN 87 H -0.02 0.36 -0.23 -0.55 8.53 8.09 1mjhA1 ASN 87 HA 0.01 0.04 0.50 -0.75 4.76 4.56 1mjhA1 ASN 87 HB2 -0.02 0.12 0.17 -0.04 2.88 3.12 1mjhA1 ASN 87 HB3 0.00 -0.04 0.06 -0.04 2.79 2.77 1mjhA1 ASN 87 HD21 -0.03 -0.04 0.01 -0.04 7.03 6.92 1mjhA1 ASN 87 HD22 -0.05 -0.00 0.02 -0.04 7.74 7.67 1mjhA1 ILE 88 H 0.04 0.43 -0.07 -0.55 8.25 8.10 1mjhA1 ILE 88 HA 0.07 0.02 0.35 -0.75 4.18 3.87 1mjhA1 ILE 88 HB 0.12 0.06 0.09 -0.04 1.89 2.12 1mjhA1 ILE 88 HG12 0.15 -0.04 -0.01 -0.04 1.49 1.55 1mjhA1 ILE 88 HG13 0.09 0.11 0.08 -0.04 1.21 1.45 1mjhA1 ILE 88 HG23 0.19 -0.01 -0.12 -0.04 0.93 0.95 1mjhA1 ILE 88 HD13 0.27 -0.04 -0.11 -0.04 0.88 0.96 1mjhA1 LYS 89 H 0.05 0.70 -0.09 -0.55 8.42 8.53 1mjhA1 LYS 89 HA 0.06 -0.01 0.44 -0.75 4.32 4.06 1mjhA1 LYS 89 HB2 0.05 -0.03 0.08 -0.04 1.87 1.93 1mjhA1 LYS 89 HB3 0.04 0.14 0.14 -0.04 1.79 2.07 1mjhA1 LYS 89 HG2 0.04 0.01 -0.14 -0.04 1.46 1.33 1mjhA1 LYS 89 HG3 0.05 -0.05 0.04 -0.04 1.46 1.45 1mjhA1 LYS 89 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.60 1mjhA1 LYS 89 HD3 0.03 0.01 -0.00 -0.04 1.68 1.67 1mjhA1 LYS 89 HE2 0.03 -0.00 0.04 -0.04 2.99 3.02 1mjhA1 LYS 89 HE3 0.03 0.09 0.03 -0.04 2.99 3.10 1mjhA1 LYS 90 H 0.04 0.47 -0.20 -0.55 8.42 8.18 1mjhA1 LYS 90 HA 0.04 0.01 0.35 -0.75 4.32 3.96 1mjhA1 LYS 90 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 1mjhA1 LYS 90 HB3 0.02 0.10 0.19 -0.04 1.79 2.06 1mjhA1 LYS 90 HG2 0.02 -0.02 0.00 -0.04 1.46 1.41 1mjhA1 LYS 90 HG3 0.02 -0.01 -0.12 -0.04 1.46 1.31 1mjhA1 LYS 90 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 1mjhA1 LYS 90 HD3 0.02 -0.02 0.07 -0.04 1.68 1.71 1mjhA1 LYS 90 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1mjhA1 LYS 90 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1mjhA1 GLU 91 H 0.04 0.48 -0.13 -0.55 8.60 8.45 1mjhA1 GLU 91 HA 0.04 0.01 0.40 -0.75 4.29 3.99 1mjhA1 GLU 91 HB2 0.03 0.00 0.12 -0.04 2.09 2.21 1mjhA1 GLU 91 HB3 0.05 0.07 0.18 -0.04 1.99 2.25 1mjhA1 GLU 91 HG2 0.04 0.02 -0.08 -0.04 2.34 2.28 1mjhA1 GLU 91 HG3 0.03 -0.02 0.03 -0.04 2.34 2.35 1mjhA1 LEU 92 H 0.07 0.57 -0.20 -0.55 8.37 8.27 1mjhA1 LEU 92 HA 0.20 0.04 0.43 -0.75 4.35 4.27 1mjhA1 LEU 92 HB2 0.08 0.10 0.13 -0.04 1.64 1.91 1mjhA1 LEU 92 HB3 0.14 -0.04 -0.07 -0.04 1.64 1.62 1mjhA1 LEU 92 HG 0.04 0.05 -0.00 -0.04 1.64 1.69 1mjhA1 LEU 92 HD13 0.00 -0.04 -0.12 -0.04 0.93 0.74 1mjhA1 LEU 92 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.65 1mjhA1 GLU 93 H 0.09 0.57 -0.02 -0.55 8.60 8.69 1mjhA1 GLU 93 HA 0.11 0.25 0.61 -0.75 4.29 4.50 1mjhA1 GLU 93 HB2 0.05 0.03 0.21 -0.04 2.09 2.34 1mjhA1 GLU 93 HB3 0.05 -0.06 0.06 -0.04 1.99 1.99 1mjhA1 GLU 93 HG2 0.07 0.08 0.14 -0.04 2.34 2.59 1mjhA1 GLU 93 HG3 0.08 0.01 0.08 -0.04 2.34 2.47 1mjhA1 ASP 94 H 0.05 0.69 -0.11 -0.55 8.40 8.48 1mjhA1 ASP 94 HA 0.02 -0.01 0.36 -0.75 4.63 4.24 1mjhA1 ASP 94 HB2 0.03 0.14 0.13 -0.04 2.71 2.97 1mjhA1 ASP 94 HB3 0.02 -0.07 0.04 -0.04 2.70 2.65 1mjhA1 VAL 95 H 0.05 0.33 -0.47 -0.55 8.24 7.60 1mjhA1 VAL 95 HA -0.03 0.14 0.91 -0.75 4.13 4.39 1mjhA1 VAL 95 HB -0.07 -0.00 0.19 -0.04 2.12 2.20 1mjhA1 VAL 95 HG13 0.02 0.00 -0.03 -0.04 0.97 0.93 1mjhA1 VAL 95 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 1mjhA1 GLY 96 H -0.01 0.42 -0.20 -0.55 8.43 8.10 1mjhA1 GLY 96 HA2 -0.03 0.01 0.31 -0.51 4.01 3.79 1mjhA1 GLY 96 HA3 -0.10 0.09 0.66 -0.51 4.01 4.14 1mjhA1 PHE 97 H 0.10 0.40 0.09 -0.55 8.34 8.38 1mjhA1 PHE 97 HA 0.03 0.21 0.66 -0.75 4.62 4.76 1mjhA1 PHE 97 HB2 0.02 -0.02 -0.22 -0.04 3.15 2.89 1mjhA1 PHE 97 HB3 0.03 -0.00 -0.28 -0.04 3.06 2.76 1mjhA1 PHE 97 HD2 0.03 0.01 -0.29 -0.04 7.28 6.99 1mjhA1 PHE 97 HE2 0.04 -0.02 -0.22 -0.04 7.38 7.14 1mjhA1 PHE 97 HZ 0.07 0.17 -0.16 -0.04 7.32 7.36 1mjhA1 LYS 98 H 0.19 0.57 0.40 -0.55 8.42 9.03 1mjhA1 LYS 98 HA 0.08 0.08 0.73 -0.75 4.32 4.45 1mjhA1 LYS 98 HB2 0.07 0.04 0.13 -0.04 1.87 2.06 1mjhA1 LYS 98 HB3 0.09 -0.00 0.21 -0.04 1.79 2.05 1mjhA1 LYS 98 HG2 0.05 -0.04 -0.22 -0.04 1.46 1.22 1mjhA1 LYS 98 HG3 0.05 -0.00 0.03 -0.04 1.46 1.49 1mjhA1 LYS 98 HD2 0.05 0.03 -0.01 -0.04 1.69 1.71 1mjhA1 LYS 98 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 1mjhA1 LYS 98 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1mjhA1 LYS 98 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1mjhA1 VAL 99 H 0.06 0.20 0.15 -0.55 8.24 8.10 1mjhA1 VAL 99 HA 0.03 0.27 1.07 -0.75 4.13 4.75 1mjhA1 VAL 99 HB 0.05 -0.03 0.13 -0.04 2.12 2.22 1mjhA1 VAL 99 HG13 0.03 -0.03 -0.18 -0.04 0.97 0.75 1mjhA1 VAL 99 HG23 0.07 0.05 -0.17 -0.04 0.95 0.85 1mjhA1 LYS 100 H 0.02 0.75 0.28 -0.55 8.42 8.90 1mjhA1 LYS 100 HA 0.02 0.14 0.91 -0.75 4.32 4.64 1mjhA1 LYS 100 HB2 0.02 0.02 0.01 -0.04 1.87 1.88 1mjhA1 LYS 100 HB3 0.01 -0.01 0.17 -0.04 1.79 1.91 1mjhA1 LYS 100 HG2 0.01 -0.01 -0.27 -0.04 1.46 1.15 1mjhA1 LYS 100 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 1mjhA1 LYS 100 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.57 1mjhA1 LYS 100 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 1mjhA1 LYS 100 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1mjhA1 LYS 100 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1mjhA1 ASP 101 H 0.02 0.19 0.05 -0.55 8.40 8.11 1mjhA1 ASP 101 HA 0.02 0.26 0.93 -0.75 4.63 5.09 1mjhA1 ASP 101 HB2 0.04 -0.02 0.02 -0.04 2.71 2.70 1mjhA1 ASP 101 HB3 0.04 -0.01 0.04 -0.04 2.70 2.72 1mjhA1 ILE 102 H 0.02 0.70 0.38 -0.55 8.25 8.79 1mjhA1 ILE 102 HA 0.01 0.13 0.81 -0.75 4.18 4.38 1mjhA1 ILE 102 HB -0.01 -0.04 0.03 -0.04 1.89 1.84 1mjhA1 ILE 102 HG12 0.00 0.07 -0.16 -0.04 1.49 1.35 1mjhA1 ILE 102 HG13 0.00 0.04 -0.58 -0.04 1.21 0.63 1mjhA1 ILE 102 HG23 -0.01 -0.02 -0.26 -0.04 0.93 0.60 1mjhA1 ILE 102 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 1mjhA1 ILE 103 H 0.02 0.29 0.15 -0.55 8.25 8.16 1mjhA1 ILE 103 HA 0.04 0.33 1.17 -0.75 4.18 4.97 1mjhA1 ILE 103 HB 0.04 -0.01 0.08 -0.04 1.89 1.97 1mjhA1 ILE 103 HG12 0.15 0.01 -0.05 -0.04 1.49 1.56 1mjhA1 ILE 103 HG13 0.07 -0.05 -0.35 -0.04 1.21 0.83 1mjhA1 ILE 103 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.81 1mjhA1 ILE 103 HD13 0.07 0.01 -0.12 -0.04 0.88 0.79 1mjhA1 VAL 104 H -0.04 0.49 0.31 -0.55 8.24 8.45 1mjhA1 VAL 104 HA -0.02 0.19 0.77 -0.75 4.13 4.32 1mjhA1 VAL 104 HB -0.04 0.04 0.02 -0.04 2.12 2.10 1mjhA1 VAL 104 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.76 1mjhA1 VAL 104 HG23 -0.07 -0.02 -0.18 -0.04 0.95 0.64 1mjhA1 VAL 105 H -0.03 0.24 0.14 -0.55 8.24 8.04 1mjhA1 VAL 105 HA -0.05 0.20 1.01 -0.75 4.13 4.53 1mjhA1 VAL 105 HB -0.02 0.00 0.18 -0.04 2.12 2.24 1mjhA1 VAL 105 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.84 1mjhA1 VAL 105 HG23 -0.01 0.00 -0.05 -0.04 0.95 0.85 1mjhA1 GLY 106 H -0.07 0.59 0.18 -0.55 8.43 8.59 1mjhA1 GLY 106 HA2 -0.05 0.07 0.25 -0.51 4.01 3.77 1mjhA1 GLY 106 HA3 -0.07 0.09 0.49 -0.51 4.01 4.02 1mjhA1 ILE 107 H -0.10 0.24 0.10 -0.55 8.25 7.94 1mjhA1 ILE 107 HA -0.08 0.13 0.82 -0.75 4.18 4.30 1mjhA1 ILE 107 HB -0.19 0.02 0.17 -0.04 1.89 1.84 1mjhA1 ILE 107 HG12 -0.05 0.01 -0.00 -0.04 1.49 1.40 1mjhA1 ILE 107 HG13 -0.07 -0.06 -0.08 -0.04 1.21 0.97 1mjhA1 ILE 107 HG23 -0.22 -0.03 -0.07 -0.04 0.93 0.57 1mjhA1 ILE 107 HD13 -0.06 0.04 0.00 -0.04 0.88 0.83 1mjhA1 PRO 108 HA -0.12 0.09 0.18 -0.51 4.44 4.08 1mjhA1 PRO 108 HB2 -0.02 -0.05 0.11 -0.04 2.28 2.27 1mjhA1 PRO 108 HB3 -0.09 0.08 0.03 -0.04 2.02 2.00 1mjhA1 PRO 108 HG2 -0.05 0.04 0.09 -0.04 2.03 2.06 1mjhA1 PRO 108 HG3 -0.11 0.16 -0.02 -0.04 2.03 2.01 1mjhA1 PRO 108 HD2 -0.03 0.09 0.21 -0.04 3.68 3.91 1mjhA1 PRO 108 HD3 -0.07 0.23 0.30 -0.04 3.65 4.08 1mjhA1 HIS 109 H 0.05 0.11 -0.10 -0.55 8.41 7.93 1mjhA1 HIS 109 HA -0.06 0.10 0.30 -0.75 4.63 4.22 1mjhA1 HIS 109 HB2 -0.04 0.11 0.02 -0.04 3.26 3.32 1mjhA1 HIS 109 HB3 -0.05 -0.09 0.11 -0.04 3.20 3.13 1mjhA1 HIS 109 HD2 -0.03 0.09 -0.27 -0.04 6.97 6.72 1mjhA1 HIS 109 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.68 1mjhA1 GLU 110 H -0.60 0.07 -0.31 -0.55 8.60 7.22 1mjhA1 GLU 110 HA -0.16 0.14 0.35 -0.75 4.29 3.86 1mjhA1 GLU 110 HB2 -0.26 -0.02 0.09 -0.04 2.09 1.87 1mjhA1 GLU 110 HB3 -0.15 0.06 -0.05 -0.04 1.99 1.81 1mjhA1 GLU 110 HG2 -0.25 0.09 -0.03 -0.04 2.34 2.11 1mjhA1 GLU 110 HG3 -0.95 -0.12 -0.01 -0.04 2.34 1.22 1mjhA1 GLU 111 H -0.15 0.48 -0.10 -0.55 8.60 8.29 1mjhA1 GLU 111 HA -0.07 0.08 0.48 -0.75 4.29 4.02 1mjhA1 GLU 111 HB2 -0.10 0.04 -0.07 -0.04 2.09 1.91 1mjhA1 GLU 111 HB3 -0.08 0.02 -0.10 -0.04 1.99 1.79 1mjhA1 GLU 111 HG2 -0.10 -0.05 -0.06 -0.04 2.34 2.09 1mjhA1 GLU 111 HG3 -0.09 -0.06 -0.29 -0.04 2.34 1.86 1mjhA1 ILE 112 H -0.07 0.45 -0.26 -0.55 8.25 7.81 1mjhA1 ILE 112 HA -0.06 0.03 0.18 -0.75 4.18 3.58 1mjhA1 ILE 112 HB -0.03 0.05 0.10 -0.04 1.89 1.97 1mjhA1 ILE 112 HG12 -0.09 -0.00 -0.08 -0.04 1.49 1.27 1mjhA1 ILE 112 HG13 -0.09 0.04 -0.05 -0.04 1.21 1.08 1mjhA1 ILE 112 HG23 -0.04 0.01 -0.15 -0.04 0.93 0.71 1mjhA1 ILE 112 HD13 -0.07 -0.04 -0.17 -0.04 0.88 0.56 1mjhA1 VAL 113 H -0.03 0.44 -0.14 -0.55 8.24 7.97 1mjhA1 VAL 113 HA -0.01 0.02 0.37 -0.75 4.13 3.76 1mjhA1 VAL 113 HB -0.01 0.05 0.14 -0.04 2.12 2.26 1mjhA1 VAL 113 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.75 1mjhA1 VAL 113 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 1mjhA1 LYS 114 H -0.04 0.52 -0.18 -0.55 8.42 8.17 1mjhA1 LYS 114 HA -0.02 0.05 0.42 -0.75 4.32 4.02 1mjhA1 LYS 114 HB2 -0.04 0.01 0.11 -0.04 1.87 1.91 1mjhA1 LYS 114 HB3 -0.04 0.02 0.17 -0.04 1.79 1.90 1mjhA1 LYS 114 HG2 -0.02 -0.00 -0.27 -0.04 1.46 1.12 1mjhA1 LYS 114 HG3 -0.02 -0.00 0.00 -0.04 1.46 1.40 1mjhA1 LYS 114 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 1mjhA1 LYS 114 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.53 1mjhA1 LYS 114 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.86 1mjhA1 LYS 114 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1mjhA1 ILE 115 H -0.03 0.65 -0.14 -0.55 8.25 8.18 1mjhA1 ILE 115 HA -0.02 0.02 0.31 -0.75 4.18 3.73 1mjhA1 ILE 115 HB -0.04 0.09 0.07 -0.04 1.89 1.96 1mjhA1 ILE 115 HG12 -0.03 -0.01 -0.07 -0.04 1.49 1.35 1mjhA1 ILE 115 HG13 -0.04 -0.03 -0.01 -0.04 1.21 1.09 1mjhA1 ILE 115 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1mjhA1 ILE 115 HD13 -0.04 -0.03 -0.14 -0.04 0.88 0.62 1mjhA1 ALA 116 H -0.02 0.54 -0.19 -0.55 8.40 8.18 1mjhA1 ALA 116 HA -0.01 -0.03 0.19 -0.75 4.34 3.74 1mjhA1 ALA 116 HB3 -0.01 0.02 0.03 -0.04 1.41 1.42 1mjhA1 GLU 117 H -0.01 0.41 -0.27 -0.55 8.60 8.18 1mjhA1 GLU 117 HA 0.00 0.05 0.52 -0.75 4.29 4.11 1mjhA1 GLU 117 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.13 1mjhA1 GLU 117 HB3 -0.01 0.12 0.20 -0.04 1.99 2.26 1mjhA1 GLU 117 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.24 1mjhA1 GLU 117 HG3 -0.00 0.01 -0.26 -0.04 2.34 2.05 1mjhA1 ASP 118 H -0.01 0.56 -0.01 -0.55 8.40 8.39 1mjhA1 ASP 118 HA -0.00 0.03 0.30 -0.75 4.63 4.20 1mjhA1 ASP 118 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.75 1mjhA1 ASP 118 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 1mjhA1 GLU 119 H -0.00 0.56 -0.28 -0.55 8.60 8.33 1mjhA1 GLU 119 HA 0.00 0.12 0.69 -0.75 4.29 4.35 1mjhA1 GLU 119 HB2 -0.00 0.08 -0.02 -0.04 2.09 2.11 1mjhA1 GLU 119 HB3 0.00 -0.05 0.02 -0.04 1.99 1.93 1mjhA1 GLU 119 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.22 1mjhA1 GLU 119 HG3 -0.01 -0.08 -0.07 -0.04 2.34 2.14 1mjhA1 GLY 120 H 0.00 0.40 -0.39 -0.55 8.43 7.89 1mjhA1 GLY 120 HA2 0.01 0.05 0.26 -0.51 4.01 3.82 1mjhA1 GLY 120 HA3 0.01 -0.04 0.34 -0.51 4.01 3.81 1mjhA1 VAL 121 H 0.01 0.33 -0.05 -0.55 8.24 7.98 1mjhA1 VAL 121 HA 0.03 0.08 0.19 -0.75 4.13 3.68 1mjhA1 VAL 121 HB 0.02 -0.00 -0.08 -0.04 2.12 2.01 1mjhA1 VAL 121 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.70 1mjhA1 VAL 121 HG23 0.01 0.01 -0.16 -0.04 0.95 0.76 1mjhA1 ASP 122 H 0.07 0.69 0.41 -0.55 8.40 9.02 1mjhA1 ASP 122 HA 0.07 0.14 0.62 -0.75 4.63 4.71 1mjhA1 ASP 122 HB2 0.21 -0.02 0.18 -0.04 2.71 3.03 1mjhA1 ASP 122 HB3 0.16 -0.01 0.11 -0.04 2.70 2.92 1mjhA1 ILE 123 H 0.06 0.19 0.18 -0.55 8.25 8.13 1mjhA1 ILE 123 HA 0.05 0.24 0.47 -0.75 4.18 4.18 1mjhA1 ILE 123 HB 0.19 0.16 -0.16 -0.04 1.89 2.04 1mjhA1 ILE 123 HG12 -0.19 -0.06 -0.36 -0.04 1.49 0.85 1mjhA1 ILE 123 HG13 -0.04 0.07 -0.13 -0.04 1.21 1.07 1mjhA1 ILE 123 HG23 -0.11 -0.02 -0.14 -0.04 0.93 0.62 1mjhA1 ILE 123 HD13 -0.25 -0.01 -0.13 -0.04 0.88 0.45 1mjhA1 ILE 124 H -0.03 0.69 0.25 -0.55 8.25 8.61 1mjhA1 ILE 124 HA -0.04 0.20 0.99 -0.75 4.18 4.57 1mjhA1 ILE 124 HB -0.03 -0.01 0.09 -0.04 1.89 1.89 1mjhA1 ILE 124 HG12 -0.02 -0.02 -0.08 -0.04 1.49 1.33 1mjhA1 ILE 124 HG13 -0.01 0.04 -0.21 -0.04 1.21 0.99 1mjhA1 ILE 124 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.67 1mjhA1 ILE 124 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.68 1mjhA1 ILE 125 H -0.05 0.70 0.29 -0.55 8.25 8.64 1mjhA1 ILE 125 HA -0.12 0.17 0.99 -0.75 4.18 4.46 1mjhA1 ILE 125 HB -0.15 -0.00 0.10 -0.04 1.89 1.80 1mjhA1 ILE 125 HG12 -0.41 0.00 -0.13 -0.04 1.49 0.91 1mjhA1 ILE 125 HG13 -0.34 -0.07 -0.38 -0.04 1.21 0.38 1mjhA1 ILE 125 HG23 -0.14 -0.02 -0.12 -0.04 0.93 0.61 1mjhA1 ILE 125 HD13 -0.93 0.01 -0.19 -0.04 0.88 -0.27 1mjhA1 MET 126 H -0.05 0.71 0.36 -0.55 8.47 8.94 1mjhA1 MET 126 HA 0.08 0.16 0.90 -0.75 4.52 4.91 1mjhA1 MET 126 HB2 -0.03 -0.13 0.08 -0.04 2.15 2.03 1mjhA1 MET 126 HB3 -0.03 0.08 -0.29 -0.04 2.03 1.75 1mjhA1 MET 126 HG2 -0.04 0.10 -0.16 -0.04 2.63 2.49 1mjhA1 MET 126 HG3 -0.04 0.08 -0.25 -0.04 2.56 2.31 1mjhA1 MET 126 HE3 -0.05 -0.02 -0.19 -0.04 2.10 1.80 1mjhA1 GLY 127 H 0.01 0.06 0.15 -0.55 8.43 8.10 1mjhA1 GLY 127 HA2 0.00 0.28 0.61 -0.51 4.01 4.39 1mjhA1 GLY 127 HA3 0.02 -0.08 0.24 -0.51 4.01 3.69 1mjhA1 SER 128 H 0.04 0.53 0.30 -0.55 8.46 8.79 1mjhA1 SER 128 HA -0.08 0.14 0.57 -0.75 4.49 4.37 1mjhA1 SER 128 HB2 -0.04 0.06 0.08 -0.04 3.95 4.02 1mjhA1 SER 128 HB3 0.03 0.09 -0.07 -0.04 3.93 3.93 1mjhA1 HIS 129 H 0.10 0.16 -0.01 -0.55 8.41 8.11 1mjhA1 HIS 129 HA -0.01 0.05 0.72 -0.75 4.63 4.63 1mjhA1 HIS 129 HB2 -0.00 0.00 0.00 -0.04 3.26 3.23 1mjhA1 HIS 129 HB3 -0.00 -0.13 0.11 -0.04 3.20 3.14 1mjhA1 HIS 129 HD2 -0.00 -0.16 -0.07 -0.04 6.97 6.69 1mjhA1 HIS 129 HE1 -0.01 0.24 -0.14 -0.04 7.75 7.80 1mjhA1 GLY 130 H 0.11 0.06 0.07 -0.55 8.43 8.13 1mjhA1 GLY 130 HA2 0.03 0.13 0.89 -0.51 4.01 4.56 1mjhA1 GLY 130 HA3 0.02 -0.01 0.25 -0.51 4.01 3.76 1mjhA1 LYS 131 H 0.02 0.16 0.16 -0.55 8.42 8.21 1mjhA1 LYS 131 HA 0.04 0.15 0.38 -0.75 4.32 4.13 1mjhA1 LYS 131 HB2 0.03 -0.08 0.14 -0.04 1.87 1.92 1mjhA1 LYS 131 HB3 0.04 0.12 0.05 -0.04 1.79 1.95 1mjhA1 LYS 131 HG2 0.04 -0.11 0.04 -0.04 1.46 1.38 1mjhA1 LYS 131 HG3 0.06 0.08 0.06 -0.04 1.46 1.62 1mjhA1 LYS 131 HD2 0.05 0.05 0.05 -0.04 1.69 1.80 1mjhA1 LYS 131 HD3 0.05 -0.15 -0.04 -0.04 1.68 1.50 1mjhA1 LYS 131 HE2 0.11 0.10 -0.23 -0.04 2.99 2.92 1mjhA1 LYS 131 HE3 0.11 0.00 0.01 -0.04 2.99 3.07 1mjhA1 THR 132 H 0.03 -0.14 -0.12 -0.55 8.28 7.50 1mjhA1 THR 132 HA 0.03 0.25 0.65 -0.75 4.39 4.57 1mjhA1 THR 132 HB 0.04 -0.19 0.13 -0.04 4.32 4.26 1mjhA1 THR 132 HG23 0.02 0.03 -0.05 -0.04 1.22 1.18 1mjhA1 ASN 133 H 0.08 -0.20 -0.04 -0.55 8.53 7.83 1mjhA1 ASN 133 HA 0.13 -0.04 0.28 -0.75 4.76 4.37 1mjhA1 ASN 133 HB2 0.05 0.00 -0.02 -0.04 2.88 2.87 1mjhA1 ASN 133 HB3 0.01 0.16 -0.08 -0.04 2.79 2.84 1mjhA1 ASN 133 HD21 -0.09 0.05 -0.03 -0.04 7.03 6.92 1mjhA1 ASN 133 HD22 -0.02 -0.02 -0.00 -0.04 7.74 7.66 1mjhA1 LEU 134 H 0.07 -0.07 -0.11 -0.55 8.37 7.71 1mjhA1 LEU 134 HA 0.01 0.18 0.64 -0.75 4.35 4.42 1mjhA1 LEU 134 HB2 0.02 0.05 0.02 -0.04 1.64 1.69 1mjhA1 LEU 134 HB3 0.04 -0.08 0.11 -0.04 1.64 1.66 1mjhA1 LEU 134 HG 0.01 -0.19 -0.07 -0.04 1.64 1.34 1mjhA1 LEU 134 HD13 0.01 0.03 0.06 -0.04 0.93 0.99 1mjhA1 LEU 134 HD23 0.02 0.02 -0.02 -0.04 0.89 0.86 1mjhA1 LYS 135 H -0.01 0.18 0.17 -0.55 8.42 8.21 1mjhA1 LYS 135 HA -0.05 0.12 0.35 -0.75 4.32 3.98 1mjhA1 LYS 135 HB2 -0.02 0.03 0.14 -0.04 1.87 1.98 1mjhA1 LYS 135 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 1mjhA1 LYS 135 HG2 -0.01 0.02 -0.20 -0.04 1.46 1.22 1mjhA1 LYS 135 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 1mjhA1 LYS 135 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1mjhA1 LYS 135 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.58 1mjhA1 LYS 135 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1mjhA1 LYS 135 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 1mjhA1 GLU 136 H 0.01 0.00 -0.21 -0.55 8.60 7.85 1mjhA1 GLU 136 HA 0.01 0.12 0.49 -0.75 4.29 4.16 1mjhA1 GLU 136 HB2 0.01 0.01 0.05 -0.04 2.09 2.11 1mjhA1 GLU 136 HB3 0.01 -0.08 -0.05 -0.04 1.99 1.83 1mjhA1 GLU 136 HG2 0.01 -0.01 -0.24 -0.04 2.34 2.06 1mjhA1 GLU 136 HG3 0.01 0.04 0.03 -0.04 2.34 2.37 1mjhA1 ILE 137 H 0.04 0.16 -0.43 -0.55 8.25 7.47 1mjhA1 ILE 137 HA 0.04 0.06 0.64 -0.75 4.18 4.17 1mjhA1 ILE 137 HB 0.11 0.07 0.09 -0.04 1.89 2.11 1mjhA1 ILE 137 HG12 0.03 -0.04 -0.07 -0.04 1.49 1.37 1mjhA1 ILE 137 HG13 0.03 -0.09 0.01 -0.04 1.21 1.12 1mjhA1 ILE 137 HG23 0.04 -0.04 -0.22 -0.04 0.93 0.66 1mjhA1 ILE 137 HD13 0.01 0.03 -0.01 -0.04 0.88 0.87 1mjhA1 LEU 138 H 0.05 0.11 0.15 -0.55 8.37 8.13 1mjhA1 LEU 138 HA 0.19 0.26 0.61 -0.75 4.35 4.66 1mjhA1 LEU 138 HB2 0.03 -0.02 0.08 -0.04 1.64 1.69 1mjhA1 LEU 138 HB3 0.05 0.00 0.11 -0.04 1.64 1.76 1mjhA1 LEU 138 HG 0.03 0.09 -0.06 -0.04 1.64 1.66 1mjhA1 LEU 138 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1mjhA1 LEU 138 HD23 0.04 0.03 -0.18 -0.04 0.89 0.74 1mjhA1 LEU 139 H -0.02 0.11 -0.08 -0.55 8.37 7.83 1mjhA1 LEU 139 HA -0.34 0.17 0.68 -0.75 4.35 4.10 1mjhA1 LEU 139 HB2 -0.06 0.11 -0.22 -0.04 1.64 1.43 1mjhA1 LEU 139 HB3 -0.07 -0.05 0.02 -0.04 1.64 1.49 1mjhA1 LEU 139 HG -0.12 0.07 -0.13 -0.04 1.64 1.42 1mjhA1 LEU 139 HD13 -0.12 0.02 0.08 -0.04 0.93 0.88 1mjhA1 LEU 139 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.72 1mjhA1 GLY 140 H -0.50 0.77 0.32 -0.55 8.43 8.48 1mjhA1 GLY 140 HA2 -0.12 0.03 0.49 -0.51 4.01 3.90 1mjhA1 GLY 140 HA3 -0.17 -0.06 0.35 -0.51 4.01 3.62 1mjhA1 SER 141 H -0.06 0.10 0.20 -0.55 8.46 8.16 1mjhA1 SER 141 HA -0.08 0.21 0.21 -0.75 4.49 4.08 1mjhA1 SER 141 HB2 -0.08 0.08 0.10 -0.04 3.95 4.00 1mjhA1 SER 141 HB3 -0.05 0.08 0.13 -0.04 3.93 4.05 1mjhA1 VAL 142 H -0.05 0.00 -0.14 -0.55 8.24 7.51 1mjhA1 VAL 142 HA -0.01 0.08 0.35 -0.75 4.13 3.79 1mjhA1 VAL 142 HB -0.04 0.01 -0.02 -0.04 2.12 2.03 1mjhA1 VAL 142 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.74 1mjhA1 VAL 142 HG23 -0.01 -0.02 0.01 -0.04 0.95 0.89 1mjhA1 THR 143 H -0.07 0.03 -0.24 -0.55 8.28 7.45 1mjhA1 THR 143 HA -0.05 0.08 0.40 -0.75 4.39 4.07 1mjhA1 THR 143 HB -0.10 0.05 0.09 -0.04 4.32 4.32 1mjhA1 THR 143 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.03 1mjhA1 GLU 144 H -0.08 0.43 -0.20 -0.55 8.60 8.20 1mjhA1 GLU 144 HA -0.06 0.08 0.27 -0.75 4.29 3.83 1mjhA1 GLU 144 HB2 -0.07 0.05 -0.02 -0.04 2.09 2.01 1mjhA1 GLU 144 HB3 -0.08 -0.02 0.04 -0.04 1.99 1.88 1mjhA1 GLU 144 HG2 -0.06 0.01 -0.18 -0.04 2.34 2.07 1mjhA1 GLU 144 HG3 -0.05 0.02 0.01 -0.04 2.34 2.28 1mjhA1 ASN 145 H -0.12 0.45 -0.19 -0.55 8.53 8.13 1mjhA1 ASN 145 HA -0.12 0.06 0.41 -0.75 4.76 4.36 1mjhA1 ASN 145 HB2 -0.24 0.02 0.15 -0.04 2.88 2.77 1mjhA1 ASN 145 HB3 -0.30 -0.04 -0.12 -0.04 2.79 2.29 1mjhA1 ASN 145 HD21 -0.36 -0.04 -0.01 -0.04 7.03 6.59 1mjhA1 ASN 145 HD22 -0.41 -0.04 -0.03 -0.04 7.74 7.22 1mjhA1 VAL 146 H -0.03 0.57 -0.11 -0.55 8.24 8.12 1mjhA1 VAL 146 HA 0.02 0.00 0.56 -0.75 4.13 3.95 1mjhA1 VAL 146 HB -0.02 0.06 0.08 -0.04 2.12 2.20 1mjhA1 VAL 146 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 1mjhA1 VAL 146 HG23 0.01 0.03 0.03 -0.04 0.95 0.98 1mjhA1 ILE 147 H -0.03 0.58 -0.07 -0.55 8.25 8.18 1mjhA1 ILE 147 HA -0.01 0.08 0.39 -0.75 4.18 3.88 1mjhA1 ILE 147 HB -0.03 0.02 0.08 -0.04 1.89 1.92 1mjhA1 ILE 147 HG12 -0.02 0.01 -0.00 -0.04 1.49 1.43 1mjhA1 ILE 147 HG13 -0.03 0.03 0.05 -0.04 1.21 1.21 1mjhA1 ILE 147 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.75 1mjhA1 ILE 147 HD13 -0.03 -0.04 -0.10 -0.04 0.88 0.66 1mjhA1 LYS 148 H -0.03 0.36 -0.23 -0.55 8.42 7.96 1mjhA1 LYS 148 HA -0.01 0.08 0.43 -0.75 4.32 4.06 1mjhA1 LYS 148 HB2 -0.04 0.03 0.13 -0.04 1.87 1.94 1mjhA1 LYS 148 HB3 -0.02 -0.06 0.01 -0.04 1.79 1.67 1mjhA1 LYS 148 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 1mjhA1 LYS 148 HG3 -0.03 0.03 0.01 -0.04 1.46 1.43 1mjhA1 LYS 148 HD2 -0.05 -0.04 -0.08 -0.04 1.69 1.48 1mjhA1 LYS 148 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 1mjhA1 LYS 148 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1mjhA1 LYS 148 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1mjhA1 LYS 149 H -0.00 0.33 -0.16 -0.55 8.42 8.03 1mjhA1 LYS 149 HA 0.00 0.10 0.73 -0.75 4.32 4.41 1mjhA1 LYS 149 HB2 0.04 0.06 0.09 -0.04 1.87 2.02 1mjhA1 LYS 149 HB3 0.03 -0.10 -0.01 -0.04 1.79 1.67 1mjhA1 LYS 149 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.37 1mjhA1 LYS 149 HG3 -0.01 -0.01 -0.13 -0.04 1.46 1.27 1mjhA1 LYS 149 HD2 0.06 -0.02 -0.08 -0.04 1.69 1.61 1mjhA1 LYS 149 HD3 0.14 -0.07 -0.08 -0.04 1.68 1.64 1mjhA1 LYS 149 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 1mjhA1 LYS 149 HE3 -0.02 -0.12 -0.05 -0.04 2.99 2.76 1mjhA1 SER 150 H 0.00 0.61 0.10 -0.55 8.46 8.63 1mjhA1 SER 150 HA 0.00 0.04 0.75 -0.75 4.49 4.53 1mjhA1 SER 150 HB2 0.00 -0.13 0.10 -0.04 3.95 3.88 1mjhA1 SER 150 HB3 -0.00 0.20 0.03 -0.04 3.93 4.12 1mjhA1 ASN 151 H 0.00 0.09 0.12 -0.55 8.53 8.20 1mjhA1 ASN 151 HA 0.01 0.28 0.83 -0.75 4.76 5.13 1mjhA1 ASN 151 HB2 0.01 -0.01 0.14 -0.04 2.88 2.98 1mjhA1 ASN 151 HB3 0.01 0.00 0.03 -0.04 2.79 2.78 1mjhA1 ASN 151 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.98 1mjhA1 ASN 151 HD22 0.01 -0.01 0.01 -0.04 7.74 7.70 1mjhA1 LYS 152 H 0.01 -0.05 -0.30 -0.55 8.42 7.52 1mjhA1 LYS 152 HA 0.03 0.17 0.39 -0.75 4.32 4.15 1mjhA1 LYS 152 HB2 0.01 -0.09 -0.11 -0.04 1.87 1.63 1mjhA1 LYS 152 HB3 0.02 0.08 -0.14 -0.04 1.79 1.70 1mjhA1 LYS 152 HG2 0.01 -0.16 -0.09 -0.04 1.46 1.18 1mjhA1 LYS 152 HG3 0.01 -0.07 -0.17 -0.04 1.46 1.19 1mjhA1 LYS 152 HD2 0.03 0.20 -0.12 -0.04 1.69 1.76 1mjhA1 LYS 152 HD3 0.02 -0.02 -0.18 -0.04 1.68 1.46 1mjhA1 LYS 152 HE2 0.01 -0.15 -0.14 -0.04 2.99 2.67 1mjhA1 LYS 152 HE3 0.01 0.03 -0.17 -0.04 2.99 2.81 1mjhA1 PRO 153 HA 0.03 0.06 0.52 -0.51 4.44 4.55 1mjhA1 PRO 153 HB2 0.09 -0.05 0.08 -0.04 2.28 2.36 1mjhA1 PRO 153 HB3 0.09 0.00 0.10 -0.04 2.02 2.18 1mjhA1 PRO 153 HG2 0.15 0.16 0.18 -0.04 2.03 2.48 1mjhA1 PRO 153 HG3 0.08 0.02 0.12 -0.04 2.03 2.21 1mjhA1 PRO 153 HD2 0.07 0.10 0.04 -0.04 3.68 3.85 1mjhA1 PRO 153 HD3 0.05 0.15 0.21 -0.04 3.65 4.02 1mjhA1 VAL 154 H 0.01 0.21 0.16 -0.55 8.24 8.07 1mjhA1 VAL 154 HA -0.03 0.27 0.97 -0.75 4.13 4.58 1mjhA1 VAL 154 HB -0.02 -0.04 0.07 -0.04 2.12 2.09 1mjhA1 VAL 154 HG13 -0.04 -0.04 -0.31 -0.04 0.97 0.54 1mjhA1 VAL 154 HG23 -0.01 0.05 -0.26 -0.04 0.95 0.68 1mjhA1 LEU 155 H -0.08 0.71 0.28 -0.55 8.37 8.73 1mjhA1 LEU 155 HA -0.04 0.10 0.75 -0.75 4.35 4.41 1mjhA1 LEU 155 HB2 -0.08 0.04 -0.00 -0.04 1.64 1.56 1mjhA1 LEU 155 HB3 -0.16 -0.04 0.20 -0.04 1.64 1.60 1mjhA1 LEU 155 HG -0.15 -0.08 -0.24 -0.04 1.64 1.13 1mjhA1 LEU 155 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.85 1mjhA1 LEU 155 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 1mjhA1 VAL 156 H -0.05 0.23 0.14 -0.55 8.24 8.02 1mjhA1 VAL 156 HA -0.06 0.18 0.71 -0.75 4.13 4.21 1mjhA1 VAL 156 HB -0.03 0.01 0.10 -0.04 2.12 2.15 1mjhA1 VAL 156 HG13 -0.04 -0.02 -0.28 -0.04 0.97 0.59 1mjhA1 VAL 156 HG23 -0.04 0.03 -0.13 -0.04 0.95 0.78 1mjhA1 VAL 157 H -0.07 0.60 0.28 -0.55 8.24 8.50 1mjhA1 VAL 157 HA -0.18 0.16 0.65 -0.75 4.13 4.01 1mjhA1 VAL 157 HB -0.08 -0.09 0.03 -0.04 2.12 1.94 1mjhA1 VAL 157 HG13 -0.08 0.02 -0.25 -0.04 0.97 0.62 1mjhA1 VAL 157 HG23 -0.46 0.04 -0.15 -0.04 0.95 0.33 1mjhA1 LYS 158 H -0.03 0.20 0.16 -0.55 8.42 8.20 1mjhA1 LYS 158 HA 0.06 -0.06 0.46 -0.75 4.32 4.02 1mjhA1 LYS 158 HB2 0.02 0.04 0.04 -0.04 1.87 1.94 1mjhA1 LYS 158 HB3 0.04 0.04 0.06 -0.04 1.79 1.88 1mjhA1 LYS 158 HG2 0.00 0.03 0.08 -0.04 1.46 1.53 1mjhA1 LYS 158 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 1mjhA1 LYS 158 HD2 0.02 -0.11 -0.20 -0.04 1.69 1.36 1mjhA1 LYS 158 HD3 0.01 0.06 -0.03 -0.04 1.68 1.68 1mjhA1 LYS 158 HE2 0.11 -0.11 0.05 -0.04 2.99 3.00 1mjhA1 LYS 158 HE3 0.07 0.03 0.03 -0.04 2.99 3.07 1mjhA1 ARG 159 H 0.10 0.07 0.15 -0.55 8.46 8.23 1mjhA1 ARG 159 HA 0.03 -0.04 0.42 -0.75 4.34 4.00 1mjhA1 ARG 159 HB2 -0.08 -0.02 0.07 -0.04 1.90 1.83 1mjhA1 ARG 159 HB3 -0.00 -0.16 0.09 -0.04 1.80 1.68 1mjhA1 ARG 159 HG2 -0.10 -0.05 0.00 -0.04 1.67 1.47 1mjhA1 ARG 159 HG3 -0.11 0.24 -0.32 -0.04 1.67 1.44 1mjhA1 ARG 159 HD2 -0.31 0.02 -0.09 -0.04 3.22 2.81 1mjhA1 ARG 159 HD3 -1.18 -0.15 -0.08 -0.04 3.22 1.78 1mjhA1 LYS 160 H -0.00 0.01 0.10 -0.55 8.42 7.97 1mjhA1 LYS 160 HA 0.01 0.11 0.33 -0.75 4.32 4.02 1mjhA1 LYS 160 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.87 1mjhA1 LYS 160 HB3 -0.00 -0.12 -0.07 -0.04 1.79 1.55 1mjhA1 LYS 160 HG2 0.01 0.07 0.04 -0.04 1.46 1.54 1mjhA1 LYS 160 HG3 0.02 -0.03 0.03 -0.04 1.46 1.43 1mjhA1 LYS 160 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1mjhA1 LYS 160 HD3 0.01 0.06 0.00 -0.04 1.68 1.71 1mjhA1 LYS 160 HE2 0.01 -0.07 -0.00 -0.04 2.99 2.88 1mjhA1 LYS 160 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 1mjhA1 ASN 161 H 0.00 0.13 0.16 -0.55 8.53 8.27 1mjhA1 ASN 161 HA -0.02 0.16 0.22 -0.75 4.76 4.37 1mjhA1 ASN 161 HB2 0.00 -0.02 0.07 -0.04 2.88 2.89 1mjhA1 ASN 161 HB3 -0.00 0.03 0.09 -0.04 2.79 2.87 1mjhA1 ASN 161 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 1mjhA1 ASN 161 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 1mjhA1 SER 162 H -0.01 -0.02 -0.30 -0.55 8.46 7.59 1mjhA1 SER 162 HA -0.01 0.12 0.13 -0.75 4.49 3.97 1mjhA1 SER 162 HB2 -0.01 -0.04 -0.02 -0.04 3.95 3.85 1mjhA1 SER 162 HB3 -0.01 0.04 0.02 -0.04 3.93 3.95