============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 53 0.840 25.677 10.152 24.295 -99.200 -91.000 TYR 68 0.840 8.438 -0.862 16.957 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k5bG1 GLY 21 HA2 -0.00 -0.05 0.14 -0.51 4.01 3.60 3k5bG1 GLY 21 HA3 -0.00 0.02 0.22 -0.51 4.01 3.73 3k5bG1 LEU 22 H -0.00 0.13 -0.05 -0.55 8.37 7.90 3k5bG1 LEU 22 HA -0.00 -0.02 0.38 -0.75 4.35 3.96 3k5bG1 ILE 23 H -0.00 0.23 0.16 -0.55 8.25 8.09 3k5bG1 ILE 23 HA -0.00 0.16 0.62 -0.75 4.18 4.21 3k5bG1 LYS 24 H -0.00 0.11 -0.24 -0.55 8.42 7.74 3k5bG1 LYS 24 HA -0.00 0.04 0.35 -0.75 4.32 3.96 3k5bG1 SER 25 H -0.00 0.22 -0.42 -0.55 8.46 7.71 3k5bG1 SER 25 HA -0.00 0.12 0.46 -0.75 4.49 4.32 3k5bG1 SER 25 HB2 -0.00 0.04 0.01 -0.04 3.95 3.95 3k5bG1 SER 25 HB3 -0.00 0.05 0.07 -0.04 3.93 4.01 3k5bG1 LEU 26 H -0.00 0.17 0.00 -0.55 8.37 8.00 3k5bG1 LEU 26 HA -0.00 0.09 0.45 -0.75 4.35 4.13 3k5bG1 LEU 26 HB2 -0.00 0.02 0.07 -0.04 1.64 1.69 3k5bG1 LEU 26 HB3 -0.00 0.03 0.10 -0.04 1.64 1.73 3k5bG1 ALA 27 H -0.00 0.50 -0.06 -0.55 8.40 8.29 3k5bG1 ALA 27 HA -0.00 0.07 0.51 -0.75 4.34 4.16 3k5bG1 ALA 27 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 3k5bG1 GLU 28 H -0.00 0.39 -0.14 -0.55 8.60 8.30 3k5bG1 GLU 28 HA -0.00 0.05 0.33 -0.75 4.29 3.92 3k5bG1 LYS 29 H -0.00 0.19 -0.53 -0.55 8.42 7.52 3k5bG1 LYS 29 HA -0.00 0.13 0.79 -0.75 4.32 4.49 3k5bG1 GLU 30 H -0.00 0.43 0.01 -0.55 8.60 8.49 3k5bG1 GLU 30 HA -0.00 0.02 0.57 -0.75 4.29 4.12 3k5bG1 GLU 30 HB2 -0.00 0.09 0.23 -0.04 2.09 2.37 3k5bG1 GLU 30 HB3 -0.00 0.19 0.26 -0.04 1.99 2.40 3k5bG1 GLU 30 HG2 -0.00 -0.05 -0.17 -0.04 2.34 2.08 3k5bG1 GLU 30 HG3 -0.00 -0.04 0.07 -0.04 2.34 2.34 3k5bG1 LYS 31 H -0.00 0.38 -0.20 -0.55 8.42 8.05 3k5bG1 LYS 31 HA -0.00 0.04 0.36 -0.75 4.32 3.96 3k5bG1 GLN 32 H -0.00 0.29 -0.74 -0.55 8.47 7.48 3k5bG1 GLN 32 HA -0.00 0.17 0.87 -0.75 4.36 4.65 3k5bG1 GLN 32 HB2 -0.00 0.06 0.09 -0.04 2.15 2.26 3k5bG1 GLN 32 HB3 -0.00 -0.03 0.09 -0.04 2.02 2.04 3k5bG1 GLN 32 HG2 -0.00 -0.01 -0.13 -0.04 2.40 2.22 3k5bG1 GLN 32 HG3 -0.00 0.28 0.01 -0.04 2.39 2.64 3k5bG1 GLN 32 HE21 -0.00 -0.10 0.01 -0.04 6.97 6.84 3k5bG1 GLN 32 HE22 -0.00 0.36 0.11 -0.04 7.69 8.12 3k5bG1 LEU 33 H -0.00 0.55 0.20 -0.55 8.37 8.58 3k5bG1 LEU 33 HA -0.00 0.08 0.60 -0.75 4.35 4.28 3k5bG1 LEU 33 HB2 -0.00 0.05 0.20 -0.04 1.64 1.85 3k5bG1 LEU 33 HB3 -0.00 -0.01 0.08 -0.04 1.64 1.67 3k5bG1 LEU 33 HG -0.00 0.12 0.13 -0.04 1.64 1.84 3k5bG1 LEU 33 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 3k5bG1 LEU 33 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.87 3k5bG1 LEU 34 H -0.00 0.64 0.10 -0.55 8.37 8.57 3k5bG1 LEU 34 HA -0.00 0.08 0.56 -0.75 4.35 4.23 3k5bG1 LEU 34 HB2 -0.00 0.17 0.16 -0.04 1.64 1.93 3k5bG1 LEU 34 HB3 -0.00 -0.01 -0.00 -0.04 1.64 1.58 3k5bG1 LEU 34 HG -0.00 -0.01 0.07 -0.04 1.64 1.66 3k5bG1 LEU 34 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 3k5bG1 LEU 34 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 3k5bG1 GLU 35 H -0.00 0.13 -0.47 -0.55 8.60 7.71 3k5bG1 GLU 35 HA -0.00 0.05 0.54 -0.75 4.29 4.13 3k5bG1 GLU 35 HB2 -0.00 0.10 0.07 -0.04 2.09 2.22 3k5bG1 GLU 35 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.96 3k5bG1 GLU 35 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.26 3k5bG1 GLU 35 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 3k5bG1 ARG 36 H -0.00 0.53 -0.26 -0.55 8.46 8.17 3k5bG1 ARG 36 HA -0.00 0.03 0.56 -0.75 4.34 4.18 3k5bG1 ARG 36 HB2 -0.00 0.09 0.15 -0.04 1.90 2.09 3k5bG1 ARG 36 HB3 -0.00 0.07 0.15 -0.04 1.80 1.98 3k5bG1 ARG 36 HG2 -0.00 -0.00 -0.08 -0.04 1.67 1.54 3k5bG1 ARG 36 HG3 -0.00 -0.06 0.10 -0.04 1.67 1.67 3k5bG1 ARG 36 HD2 -0.00 0.01 0.01 -0.04 3.22 3.21 3k5bG1 ARG 36 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.18 3k5bG1 LEU 37 H -0.00 0.37 -0.33 -0.55 8.37 7.86 3k5bG1 LEU 37 HA -0.00 0.05 0.56 -0.75 4.35 4.21 3k5bG1 LEU 37 HB2 -0.00 0.16 0.21 -0.04 1.64 1.97 3k5bG1 LEU 37 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.57 3k5bG1 LEU 37 HG -0.00 0.14 0.10 -0.04 1.64 1.84 3k5bG1 LEU 37 HD13 -0.00 -0.03 -0.00 -0.04 0.93 0.86 3k5bG1 LEU 37 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 3k5bG1 GLU 38 H -0.00 0.40 -0.17 -0.55 8.60 8.29 3k5bG1 GLU 38 HA -0.00 0.03 0.48 -0.75 4.29 4.05 3k5bG1 GLU 38 HB2 -0.00 0.12 0.20 -0.04 2.09 2.37 3k5bG1 GLU 38 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.92 3k5bG1 GLU 38 HG2 -0.00 -0.04 0.06 -0.04 2.34 2.32 3k5bG1 GLU 38 HG3 -0.00 0.12 0.07 -0.04 2.34 2.48 3k5bG1 ALA 39 H -0.00 0.47 -0.17 -0.55 8.40 8.15 3k5bG1 ALA 39 HA -0.00 -0.01 0.47 -0.75 4.34 4.04 3k5bG1 ALA 39 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 3k5bG1 ALA 40 H -0.00 0.34 -0.42 -0.55 8.40 7.77 3k5bG1 ALA 40 HA -0.00 0.03 0.51 -0.75 4.34 4.13 3k5bG1 ALA 40 HB3 -0.00 0.07 0.12 -0.04 1.41 1.56 3k5bG1 LYS 41 H -0.00 0.41 -0.15 -0.55 8.42 8.13 3k5bG1 LYS 41 HA -0.00 0.03 0.42 -0.75 4.32 4.02 3k5bG1 LYS 41 HB2 -0.00 0.11 0.19 -0.04 1.87 2.13 3k5bG1 LYS 41 HB3 -0.00 -0.06 0.07 -0.04 1.79 1.76 3k5bG1 LYS 41 HG2 -0.00 0.15 0.10 -0.04 1.46 1.66 3k5bG1 LYS 41 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.40 3k5bG1 LYS 41 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 3k5bG1 LYS 41 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 3k5bG1 LYS 41 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 3k5bG1 LYS 41 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3k5bG1 LYS 42 H -0.00 0.62 -0.03 -0.55 8.42 8.45 3k5bG1 LYS 42 HA -0.00 0.00 0.49 -0.75 4.32 4.06 3k5bG1 LYS 42 HB2 -0.00 0.11 0.24 -0.04 1.87 2.17 3k5bG1 LYS 42 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.78 3k5bG1 LYS 42 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 3k5bG1 LYS 42 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.48 3k5bG1 LYS 42 HD2 -0.00 0.03 -0.12 -0.04 1.69 1.56 3k5bG1 LYS 42 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 3k5bG1 LYS 42 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 3k5bG1 LYS 42 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3k5bG1 GLU 43 H -0.00 0.54 -0.03 -0.55 8.60 8.56 3k5bG1 GLU 43 HA -0.00 -0.03 0.32 -0.75 4.29 3.83 3k5bG1 GLU 43 HB2 -0.00 0.03 0.12 -0.04 2.09 2.20 3k5bG1 GLU 43 HB3 -0.00 0.08 0.01 -0.04 1.99 2.04 3k5bG1 GLU 43 HG2 -0.00 -0.02 0.08 -0.04 2.34 2.36 3k5bG1 GLU 43 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.28 3k5bG1 ALA 44 H -0.00 0.22 -0.83 -0.55 8.40 7.24 3k5bG1 ALA 44 HA -0.00 0.06 0.76 -0.75 4.34 4.41 3k5bG1 ALA 44 HB3 -0.00 0.07 0.15 -0.04 1.41 1.60 3k5bG1 GLU 45 H -0.00 0.66 0.18 -0.55 8.60 8.90 3k5bG1 GLU 45 HA -0.00 0.03 0.63 -0.75 4.29 4.20 3k5bG1 GLU 46 H -0.00 0.94 0.26 -0.55 8.60 9.26 3k5bG1 GLU 46 HA -0.00 -0.00 0.30 -0.75 4.29 3.83 3k5bG1 GLU 46 HB2 -0.00 0.03 0.08 -0.04 2.09 2.16 3k5bG1 GLU 46 HB3 -0.00 0.02 -0.05 -0.04 1.99 1.92 3k5bG1 GLU 46 HG2 -0.00 0.01 0.07 -0.04 2.34 2.38 3k5bG1 GLU 46 HG3 -0.00 -0.03 0.11 -0.04 2.34 2.38 3k5bG1 ARG 47 H -0.00 0.11 -1.05 -0.55 8.46 6.97 3k5bG1 ARG 47 HA -0.00 0.12 0.90 -0.75 4.34 4.60 3k5bG1 VAL 48 H -0.00 0.47 0.06 -0.55 8.24 8.23 3k5bG1 VAL 48 HA -0.00 0.02 0.49 -0.75 4.13 3.89 3k5bG1 VAL 48 HB -0.00 0.16 0.25 -0.04 2.12 2.48 3k5bG1 VAL 48 HG13 -0.00 0.00 0.15 -0.04 0.97 1.08 3k5bG1 VAL 48 HG23 -0.00 -0.02 0.06 -0.04 0.95 0.94 3k5bG1 LYS 49 H -0.00 0.75 -0.01 -0.55 8.42 8.61 3k5bG1 LYS 49 HA -0.00 0.02 0.51 -0.75 4.32 4.10 3k5bG1 LYS 49 HB2 -0.00 0.03 0.01 -0.04 1.87 1.88 3k5bG1 LYS 49 HB3 -0.00 -0.02 -0.11 -0.04 1.79 1.62 3k5bG1 LYS 49 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.39 3k5bG1 LYS 49 HG3 -0.00 0.03 0.01 -0.04 1.46 1.46 3k5bG1 LYS 49 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 3k5bG1 LYS 49 HD3 -0.00 -0.02 -0.20 -0.04 1.68 1.41 3k5bG1 LYS 49 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 3k5bG1 LYS 49 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 3k5bG1 ARG 50 H -0.00 0.23 -0.34 -0.55 8.46 7.80 3k5bG1 ARG 50 HA -0.00 -0.04 0.31 -0.75 4.34 3.85 3k5bG1 ARG 50 HB2 -0.00 0.24 0.19 -0.04 1.90 2.29 3k5bG1 ARG 50 HB3 -0.00 -0.03 -0.01 -0.04 1.80 1.72 3k5bG1 ARG 50 HG2 -0.00 -0.06 0.08 -0.04 1.67 1.64 3k5bG1 ARG 50 HG3 -0.00 0.04 0.11 -0.04 1.67 1.78 3k5bG1 ARG 50 HD2 -0.00 -0.02 0.07 -0.04 3.22 3.23 3k5bG1 ARG 50 HD3 -0.00 -0.04 0.06 -0.04 3.22 3.19 3k5bG1 ALA 51 H -0.00 0.39 -0.42 -0.55 8.40 7.82 3k5bG1 ALA 51 HA -0.00 0.01 0.51 -0.75 4.34 4.11 3k5bG1 ALA 51 HB3 -0.00 0.05 0.10 -0.04 1.41 1.52 3k5bG1 GLU 52 H -0.00 0.48 0.03 -0.55 8.60 8.57 3k5bG1 GLU 52 HA -0.00 0.03 0.64 -0.75 4.29 4.20 3k5bG1 GLU 52 HB2 -0.00 0.12 0.25 -0.04 2.09 2.42 3k5bG1 GLU 52 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.94 3k5bG1 GLU 52 HG2 -0.00 -0.04 0.07 -0.04 2.34 2.33 3k5bG1 GLU 52 HG3 -0.00 0.08 0.10 -0.04 2.34 2.47 3k5bG1 ALA 53 H -0.00 0.59 -0.08 -0.55 8.40 8.35 3k5bG1 ALA 53 HA -0.00 0.01 0.54 -0.75 4.34 4.13 3k5bG1 ALA 53 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 3k5bG1 GLU 54 H -0.00 0.77 -0.01 -0.55 8.60 8.82 3k5bG1 GLU 54 HA -0.00 -0.02 0.46 -0.75 4.29 3.98 3k5bG1 GLU 54 HB2 -0.00 0.22 0.25 -0.04 2.09 2.52 3k5bG1 GLU 54 HB3 -0.00 0.03 -0.01 -0.04 1.99 1.98 3k5bG1 GLU 54 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 3k5bG1 GLU 54 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 3k5bG1 ALA 55 H -0.00 0.29 -0.57 -0.55 8.40 7.58 3k5bG1 ALA 55 HA -0.00 0.02 0.47 -0.75 4.34 4.07 3k5bG1 ALA 55 HB3 -0.00 0.08 0.15 -0.04 1.41 1.60 3k5bG1 LYS 56 H -0.00 0.50 0.03 -0.55 8.42 8.39 3k5bG1 LYS 56 HA -0.00 0.01 0.50 -0.75 4.32 4.07 3k5bG1 LYS 56 HB2 -0.00 0.02 0.17 -0.04 1.87 2.01 3k5bG1 LYS 56 HB3 -0.00 0.16 0.25 -0.04 1.79 2.15 3k5bG1 LYS 56 HG2 -0.00 -0.00 -0.20 -0.04 1.46 1.22 3k5bG1 LYS 56 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.37 3k5bG1 LYS 56 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 3k5bG1 LYS 56 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 3k5bG1 LYS 56 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3k5bG1 LYS 56 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 3k5bG1 ALA 57 H -0.00 0.57 -0.12 -0.55 8.40 8.30 3k5bG1 ALA 57 HA -0.00 -0.02 0.33 -0.75 4.34 3.89 3k5bG1 ALA 57 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 3k5bG1 LEU 58 H -0.00 0.37 -0.45 -0.55 8.37 7.73 3k5bG1 LEU 58 HA -0.00 0.03 0.67 -0.75 4.35 4.29 3k5bG1 LEU 58 HB2 -0.00 0.15 0.18 -0.04 1.64 1.93 3k5bG1 LEU 58 HB3 -0.00 0.12 0.22 -0.04 1.64 1.93 3k5bG1 LEU 58 HG -0.00 -0.07 -0.08 -0.04 1.64 1.45 3k5bG1 LEU 58 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 3k5bG1 LEU 58 HD23 -0.00 -0.00 0.00 -0.04 0.89 0.85 3k5bG1 LEU 59 H -0.00 0.64 0.10 -0.55 8.37 8.56 3k5bG1 LEU 59 HA -0.00 -0.01 0.42 -0.75 4.35 4.00 3k5bG1 LEU 59 HB2 -0.00 0.10 0.13 -0.04 1.64 1.83 3k5bG1 LEU 59 HB3 -0.00 -0.05 0.11 -0.04 1.64 1.65 3k5bG1 LEU 59 HG -0.00 0.25 0.12 -0.04 1.64 1.97 3k5bG1 LEU 59 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.88 3k5bG1 LEU 59 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 3k5bG1 GLU 60 H -0.00 0.43 -0.31 -0.55 8.60 8.17 3k5bG1 GLU 60 HA -0.00 0.06 0.69 -0.75 4.29 4.28 3k5bG1 GLU 60 HB2 -0.00 0.14 0.11 -0.04 2.09 2.29 3k5bG1 GLU 60 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.90 3k5bG1 GLU 60 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 3k5bG1 GLU 60 HG3 -0.00 0.09 -0.05 -0.04 2.34 2.33 3k5bG1 GLU 61 H -0.00 0.44 -0.10 -0.55 8.60 8.39 3k5bG1 GLU 61 HA -0.00 -0.02 0.54 -0.75 4.29 4.05 3k5bG1 GLU 61 HB2 -0.00 0.06 0.23 -0.04 2.09 2.34 3k5bG1 GLU 61 HB3 -0.00 0.21 0.23 -0.04 1.99 2.39 3k5bG1 GLU 61 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 3k5bG1 GLU 61 HG3 -0.00 -0.07 -0.02 -0.04 2.34 2.21 3k5bG1 ALA 62 H -0.00 0.45 -0.17 -0.55 8.40 8.13 3k5bG1 ALA 62 HA -0.01 0.02 0.45 -0.75 4.34 4.05 3k5bG1 ALA 62 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 3k5bG1 GLU 63 H -0.01 0.37 -0.58 -0.55 8.60 7.84 3k5bG1 GLU 63 HA -0.01 0.11 0.94 -0.75 4.29 4.58 3k5bG1 GLU 63 HB2 -0.00 0.16 0.23 -0.04 2.09 2.44 3k5bG1 GLU 63 HB3 -0.01 -0.06 0.00 -0.04 1.99 1.88 3k5bG1 GLU 63 HG2 -0.01 0.10 0.00 -0.04 2.34 2.40 3k5bG1 GLU 63 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.32 3k5bG1 ALA 64 H -0.00 0.61 0.18 -0.55 8.40 8.64 3k5bG1 ALA 64 HA -0.00 -0.01 0.39 -0.75 4.34 3.96 3k5bG1 ALA 64 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 3k5bG1 LYS 65 H -0.00 0.44 -0.39 -0.55 8.42 7.91 3k5bG1 LYS 65 HA 0.00 0.07 0.60 -0.75 4.32 4.25 3k5bG1 LYS 65 HB2 -0.00 0.04 0.06 -0.04 1.87 1.93 3k5bG1 LYS 65 HB3 -0.01 0.03 0.06 -0.04 1.79 1.83 3k5bG1 LYS 65 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.38 3k5bG1 LYS 65 HG3 -0.01 -0.01 -0.26 -0.04 1.46 1.14 3k5bG1 LYS 65 HD2 0.00 -0.07 -0.08 -0.04 1.69 1.51 3k5bG1 LYS 65 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 3k5bG1 LYS 65 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 3k5bG1 LYS 65 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.86 3k5bG1 ALA 66 H -0.01 0.23 -0.17 -0.55 8.40 7.89 3k5bG1 ALA 66 HA -0.04 -0.00 0.34 -0.75 4.34 3.88 3k5bG1 ALA 66 HB3 -0.03 0.03 0.19 -0.04 1.41 1.57 3k5bG1 LYS 67 H -0.01 0.73 -0.10 -0.55 8.42 8.48 3k5bG1 LYS 67 HA -0.01 0.02 0.65 -0.75 4.32 4.24 3k5bG1 LYS 67 HB2 -0.00 0.09 0.01 -0.04 1.87 1.92 3k5bG1 LYS 67 HB3 0.00 -0.03 0.02 -0.04 1.79 1.75 3k5bG1 LYS 67 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.43 3k5bG1 LYS 67 HG3 -0.00 -0.00 -0.03 -0.04 1.46 1.39 3k5bG1 ALA 68 H 0.00 0.37 -0.32 -0.55 8.40 7.90 3k5bG1 ALA 68 HA 0.01 -0.01 0.61 -0.75 4.34 4.20 3k5bG1 ALA 68 HB3 0.01 0.02 0.21 -0.04 1.41 1.61 3k5bG1 LEU 69 H -0.01 0.30 -0.39 -0.55 8.37 7.73 3k5bG1 LEU 69 HA 0.05 0.08 0.60 -0.75 4.35 4.34 3k5bG1 LEU 69 HB2 -0.04 0.08 0.04 -0.04 1.64 1.69 3k5bG1 LEU 69 HB3 -0.11 0.03 0.03 -0.04 1.64 1.55 3k5bG1 LEU 69 HG -0.01 0.00 -0.03 -0.04 1.64 1.57 3k5bG1 LEU 69 HD13 -0.13 -0.01 -0.03 -0.04 0.93 0.72 3k5bG1 LEU 69 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 3k5bG1 GLU 70 H -0.02 0.50 0.04 -0.55 8.60 8.58 3k5bG1 GLU 70 HA 0.04 0.01 0.56 -0.75 4.29 4.14 3k5bG1 GLU 70 HB2 0.01 0.15 0.23 -0.04 2.09 2.43 3k5bG1 GLU 70 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 3k5bG1 GLU 70 HG2 -0.03 -0.05 0.09 -0.04 2.34 2.31 3k5bG1 GLU 70 HG3 -0.05 0.14 0.17 -0.04 2.34 2.55 3k5bG1 ALA 71 H 0.03 0.51 -0.22 -0.55 8.40 8.18 3k5bG1 ALA 71 HA 0.03 -0.01 0.37 -0.75 4.34 3.98 3k5bG1 ALA 71 HB3 0.02 0.07 0.09 -0.04 1.41 1.56 3k5bG1 GLN 72 H 0.10 0.33 -0.58 -0.55 8.47 7.78 3k5bG1 GLN 72 HA 0.04 0.11 0.81 -0.75 4.36 4.56 3k5bG1 GLN 72 HB2 0.04 -0.05 0.15 -0.04 2.15 2.25 3k5bG1 GLN 72 HB3 0.05 0.01 0.04 -0.04 2.02 2.07 3k5bG1 GLN 72 HG2 0.11 0.18 0.20 -0.04 2.40 2.85 3k5bG1 GLN 72 HG3 0.24 0.05 -0.06 -0.04 2.39 2.57 3k5bG1 GLN 72 HE21 0.04 -0.04 0.01 -0.04 6.97 6.94 3k5bG1 GLN 72 HE22 0.04 -0.01 0.03 -0.04 7.69 7.70 3k5bG1 TYR 73 H 0.20 0.40 -0.15 -0.55 8.29 8.19 3k5bG1 TYR 73 HA 0.00 0.15 0.95 -0.75 4.56 4.90 3k5bG1 TYR 73 HB2 0.00 0.10 0.24 -0.04 3.06 3.36 3k5bG1 TYR 73 HB3 0.00 -0.05 0.02 -0.04 2.98 2.91 3k5bG1 TYR 73 HD2 0.00 0.05 -0.07 -0.04 7.15 7.09 3k5bG1 TYR 73 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 3k5bG1 ARG 74 H 0.11 0.80 0.25 -0.55 8.46 9.07 3k5bG1 ARG 74 HA 0.06 0.05 0.57 -0.75 4.34 4.26 3k5bG1 ARG 74 HB2 0.04 0.09 0.10 -0.04 1.90 2.10 3k5bG1 ARG 74 HB3 0.03 -0.01 0.02 -0.04 1.80 1.80 3k5bG1 ARG 74 HG2 0.04 -0.02 0.06 -0.04 1.67 1.72 3k5bG1 ARG 74 HG3 0.06 0.01 0.09 -0.04 1.67 1.79 3k5bG1 ARG 74 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 3k5bG1 ARG 74 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 3k5bG1 GLU 75 H 0.03 0.28 -0.25 -0.55 8.60 8.11 3k5bG1 GLU 75 HA 0.01 0.06 0.54 -0.75 4.29 4.14 3k5bG1 GLU 75 HB2 0.01 0.10 0.11 -0.04 2.09 2.27 3k5bG1 GLU 75 HB3 0.01 0.07 -0.01 -0.04 1.99 2.02 3k5bG1 GLU 75 HG2 0.00 -0.06 0.09 -0.04 2.34 2.33 3k5bG1 GLU 75 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 3k5bG1 ARG 76 H -0.02 0.13 -0.68 -0.55 8.46 7.33 3k5bG1 ARG 76 HA -0.05 0.09 0.56 -0.75 4.34 4.19 3k5bG1 ARG 76 HB2 -0.15 0.25 0.18 -0.04 1.90 2.13 3k5bG1 ARG 76 HB3 -0.16 0.13 0.19 -0.04 1.80 1.92 3k5bG1 GLU 77 H -0.02 0.47 -0.06 -0.55 8.60 8.44 3k5bG1 GLU 77 HA -0.02 0.03 0.34 -0.75 4.29 3.89 3k5bG1 GLU 77 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 3k5bG1 GLU 77 HB3 0.01 0.11 0.16 -0.04 1.99 2.23 3k5bG1 GLU 77 HG2 0.02 0.18 0.13 -0.04 2.34 2.62 3k5bG1 GLU 77 HG3 0.01 -0.05 -0.29 -0.04 2.34 1.98 3k5bG1 ARG 78 H 0.00 0.42 -0.21 -0.55 8.46 8.12 3k5bG1 ARG 78 HA 0.01 0.04 0.39 -0.75 4.34 4.01 3k5bG1 ARG 78 HB2 0.01 0.04 0.10 -0.04 1.90 2.01 3k5bG1 ARG 78 HB3 0.00 0.05 0.10 -0.04 1.80 1.91 3k5bG1 ARG 78 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.57 3k5bG1 ARG 78 HG3 0.01 -0.00 -0.02 -0.04 1.67 1.62 3k5bG1 ARG 78 HD2 0.00 0.01 -0.06 -0.04 3.22 3.13 3k5bG1 ARG 78 HD3 0.00 0.04 -0.45 -0.04 3.22 2.77 3k5bG1 ALA 79 H -0.01 0.43 -0.34 -0.55 8.40 7.94 3k5bG1 ALA 79 HA -0.00 0.03 0.53 -0.75 4.34 4.14 3k5bG1 ALA 79 HB3 -0.01 0.03 0.14 -0.04 1.41 1.54 3k5bG1 GLU 80 H -0.01 0.30 -0.58 -0.55 8.60 7.77 3k5bG1 GLU 80 HA -0.00 0.11 0.95 -0.75 4.29 4.59 3k5bG1 GLU 80 HB2 -0.01 0.07 0.18 -0.04 2.09 2.29 3k5bG1 GLU 80 HB3 -0.00 -0.06 0.05 -0.04 1.99 1.94 3k5bG1 GLU 80 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 3k5bG1 GLU 80 HG3 -0.02 0.11 -0.15 -0.04 2.34 2.23 3k5bG1 THR 81 H 0.01 1.18 0.32 -0.55 8.28 9.23 3k5bG1 THR 81 HA 0.03 -0.02 0.58 -0.75 4.39 4.23 3k5bG1 THR 81 HB 0.02 -0.03 0.22 -0.04 4.32 4.48 3k5bG1 THR 81 HG23 0.02 -0.00 0.06 -0.04 1.22 1.26 3k5bG1 GLU 82 H 0.01 -0.01 -0.93 -0.55 8.60 7.12 3k5bG1 GLU 82 HA 0.02 0.14 0.66 -0.75 4.29 4.36 3k5bG1 GLU 82 HB2 0.01 0.11 0.10 -0.04 2.09 2.26 3k5bG1 GLU 82 HB3 0.01 -0.03 -0.05 -0.04 1.99 1.88 3k5bG1 GLU 82 HG2 0.01 0.04 0.12 -0.04 2.34 2.46 3k5bG1 GLU 82 HG3 0.01 0.09 -0.02 -0.04 2.34 2.38 3k5bG1 ALA 83 H 0.01 0.22 -0.10 -0.55 8.40 7.98 3k5bG1 ALA 83 HA -0.00 0.04 0.41 -0.75 4.34 4.04 3k5bG1 ALA 83 HB3 -0.01 0.03 0.18 -0.04 1.41 1.57 3k5bG1 LEU 84 H 0.02 0.86 0.01 -0.55 8.37 8.71 3k5bG1 LEU 84 HA -0.04 0.06 0.35 -0.75 4.35 3.97 3k5bG1 LEU 84 HB2 0.03 0.11 0.10 -0.04 1.64 1.84 3k5bG1 LEU 84 HB3 0.10 -0.07 0.08 -0.04 1.64 1.70 3k5bG1 LEU 84 HG 0.18 -0.02 -0.07 -0.04 1.64 1.68 3k5bG1 LEU 84 HD13 -0.05 0.00 0.01 -0.04 0.93 0.86 3k5bG1 LEU 84 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.90 3k5bG1 LEU 85 H 0.10 0.15 -0.20 -0.55 8.37 7.88 3k5bG1 LEU 85 HA 0.35 0.02 0.46 -0.75 4.35 4.43 3k5bG1 LEU 85 HB2 0.06 0.08 0.07 -0.04 1.64 1.81 3k5bG1 LEU 85 HB3 0.07 -0.02 0.02 -0.04 1.64 1.67 3k5bG1 LEU 85 HG 0.07 -0.03 0.02 -0.04 1.64 1.66 3k5bG1 LEU 85 HD13 0.02 0.03 0.07 -0.04 0.93 1.01 3k5bG1 LEU 85 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 3k5bG1 ALA 86 H 0.05 0.73 -0.06 -0.55 8.40 8.57 3k5bG1 ALA 86 HA 0.03 -0.05 0.32 -0.75 4.34 3.89 3k5bG1 ALA 86 HB3 0.01 -0.00 0.06 -0.04 1.41 1.45 3k5bG1 ARG 87 H -0.00 0.45 -0.55 -0.55 8.46 7.81 3k5bG1 ARG 87 HA -0.03 0.02 0.71 -0.75 4.34 4.29 3k5bG1 ARG 87 HB2 -0.12 0.20 0.24 -0.04 1.90 2.18 3k5bG1 ARG 87 HB3 -0.16 -0.09 0.02 -0.04 1.80 1.53 3k5bG1 ARG 87 HG2 -0.05 -0.06 0.07 -0.04 1.67 1.59 3k5bG1 ARG 87 HG3 -0.04 0.11 0.06 -0.04 1.67 1.76 3k5bG1 ARG 87 HD2 -0.08 -0.01 -0.00 -0.04 3.22 3.09 3k5bG1 ARG 87 HD3 -0.09 -0.03 0.01 -0.04 3.22 3.07 3k5bG1 TYR 88 H 0.05 0.52 0.16 -0.55 8.29 8.47 3k5bG1 TYR 88 HA -0.00 -0.02 0.52 -0.75 4.56 4.31 3k5bG1 TYR 88 HB2 -0.00 0.13 0.29 -0.04 3.06 3.44 3k5bG1 TYR 88 HB3 -0.00 -0.08 0.04 -0.04 2.98 2.90 3k5bG1 TYR 88 HD2 -0.00 -0.04 -0.06 -0.04 7.15 7.00 3k5bG1 TYR 88 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.73 3k5bG1 ARG 89 H 0.10 0.57 -0.16 -0.55 8.46 8.42 3k5bG1 ARG 89 HA 0.06 -0.03 0.42 -0.75 4.34 4.03 3k5bG1 ARG 89 HB2 0.03 0.23 0.06 -0.04 1.90 2.18 3k5bG1 ARG 89 HB3 0.03 -0.03 0.01 -0.04 1.80 1.76 3k5bG1 ARG 89 HG2 0.04 -0.05 0.00 -0.04 1.67 1.62 3k5bG1 ARG 89 HG3 0.05 0.05 -0.11 -0.04 1.67 1.63 3k5bG1 ARG 89 HD2 0.02 0.04 -0.00 -0.04 3.22 3.23 3k5bG1 ARG 89 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 3k5bG1 GLU 90 H 0.02 0.36 -0.37 -0.55 8.60 8.07 3k5bG1 GLU 90 HA 0.01 0.03 0.57 -0.75 4.29 4.15 3k5bG1 GLU 90 HB2 -0.01 0.14 0.14 -0.04 2.09 2.31 3k5bG1 GLU 90 HB3 -0.00 -0.06 0.10 -0.04 1.99 1.98 3k5bG1 GLU 90 HG2 0.01 0.05 0.13 -0.04 2.34 2.48 3k5bG1 GLU 90 HG3 -0.01 0.00 0.15 -0.04 2.34 2.45 3k5bG1 ARG 91 H 0.02 0.38 -0.09 -0.55 8.46 8.22 3k5bG1 ARG 91 HA 0.01 0.06 0.55 -0.75 4.34 4.20 3k5bG1 ARG 91 HB2 -0.03 0.04 0.10 -0.04 1.90 1.96 3k5bG1 ARG 91 HB3 0.08 0.04 0.23 -0.04 1.80 2.11 3k5bG1 ARG 91 HG2 0.03 -0.04 -0.09 -0.04 1.67 1.54 3k5bG1 ARG 91 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.62 3k5bG1 ARG 91 HD2 0.07 -0.01 -0.00 -0.04 3.22 3.23 3k5bG1 ARG 91 HD3 0.15 -0.00 -0.08 -0.04 3.22 3.24 3k5bG1 ALA 92 H 0.08 1.17 0.21 -0.55 8.40 9.31 3k5bG1 ALA 92 HA 0.05 0.03 0.36 -0.75 4.34 4.02 3k5bG1 ALA 92 HB3 0.05 -0.01 0.08 -0.04 1.41 1.49 3k5bG1 GLU 93 H 0.03 0.42 -0.09 -0.55 8.60 8.41 3k5bG1 GLU 93 HA 0.01 0.00 0.38 -0.75 4.29 3.94 3k5bG1 GLU 93 HB2 0.01 -0.04 0.11 -0.04 2.09 2.12 3k5bG1 GLU 93 HB3 0.01 0.03 0.15 -0.04 1.99 2.15 3k5bG1 GLU 93 HG2 0.01 0.18 0.13 -0.04 2.34 2.62 3k5bG1 GLU 93 HG3 0.01 -0.02 -0.15 -0.04 2.34 2.14 3k5bG1 ALA 94 H 0.01 0.34 -0.37 -0.55 8.40 7.84 3k5bG1 ALA 94 HA 0.01 0.01 0.57 -0.75 4.34 4.18 3k5bG1 ALA 94 HB3 0.01 0.04 0.15 -0.04 1.41 1.56 3k5bG1 GLU 95 H 0.02 0.48 -0.27 -0.55 8.60 8.29 3k5bG1 GLU 95 HA 0.01 0.08 0.80 -0.75 4.29 4.43 3k5bG1 GLU 95 HB2 0.02 0.14 0.14 -0.04 2.09 2.36 3k5bG1 GLU 95 HB3 0.02 -0.07 0.07 -0.04 1.99 1.96 3k5bG1 GLU 95 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 3k5bG1 GLU 95 HG3 0.02 0.15 0.01 -0.04 2.34 2.48 3k5bG1 ALA 96 H 0.01 0.38 -0.01 -0.55 8.40 8.24 3k5bG1 ALA 96 HA 0.01 0.08 0.72 -0.75 4.34 4.39 3k5bG1 ALA 96 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 3k5bG1 LYS 97 H 0.01 0.72 0.13 -0.55 8.42 8.72 3k5bG1 LYS 97 HA 0.00 -0.01 0.51 -0.75 4.32 4.07 3k5bG1 LYS 97 HB2 0.00 -0.01 0.16 -0.04 1.87 1.98 3k5bG1 LYS 97 HB3 0.01 0.11 0.19 -0.04 1.79 2.06 3k5bG1 LYS 97 HG2 0.00 0.04 -0.24 -0.04 1.46 1.22 3k5bG1 LYS 97 HG3 0.00 -0.06 0.06 -0.04 1.46 1.42 3k5bG1 LYS 97 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 3k5bG1 LYS 97 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 3k5bG1 LYS 97 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.92 3k5bG1 LYS 97 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 3k5bG1 ALA 98 H 0.01 0.13 -0.73 -0.55 8.40 7.26 3k5bG1 ALA 98 HA 0.00 0.05 0.50 -0.75 4.34 4.14 3k5bG1 ALA 98 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 3k5bG1 VAL 99 H 0.01 0.37 -0.35 -0.55 8.24 7.72 3k5bG1 VAL 99 HA 0.00 0.15 0.90 -0.75 4.13 4.43 3k5bG1 VAL 99 HB 0.00 -0.05 0.09 -0.04 2.12 2.12 3k5bG1 VAL 99 HG13 0.01 0.13 0.07 -0.04 0.97 1.13 3k5bG1 VAL 99 HG23 0.00 0.06 0.04 -0.04 0.95 1.01 3k5bG1 ARG 100 H 0.00 0.40 -0.00 -0.55 8.46 8.31 3k5bG1 ARG 100 HA 0.00 0.05 0.47 -0.75 4.34 4.11 3k5bG1 ARG 100 HB2 0.00 0.06 0.19 -0.04 1.90 2.11 3k5bG1 ARG 100 HB3 0.00 -0.01 -0.04 -0.04 1.80 1.72 3k5bG1 ARG 100 HG2 0.00 -0.03 0.02 -0.04 1.67 1.63 3k5bG1 ARG 100 HG3 0.00 0.05 0.04 -0.04 1.67 1.72 3k5bG1 ARG 100 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.14 3k5bG1 ARG 100 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 3k5bG1 GLU 101 H 0.00 0.40 -0.06 -0.55 8.60 8.39 3k5bG1 GLU 101 HA 0.00 0.06 0.26 -0.75 4.29 3.86 3k5bG1 GLU 101 HB2 0.00 0.06 0.09 -0.04 2.09 2.19 3k5bG1 GLU 101 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 3k5bG1 GLU 101 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 3k5bG1 GLU 101 HG3 0.00 0.06 0.13 -0.04 2.34 2.50 3k5bG1 LYS 102 H 0.00 0.14 -0.40 -0.55 8.42 7.61 3k5bG1 LYS 102 HA 0.00 0.02 0.51 -0.75 4.32 4.10 3k5bG1 LYS 102 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 3k5bG1 LYS 102 HB3 0.00 0.08 0.05 -0.04 1.79 1.88 3k5bG1 LYS 102 HG2 0.00 0.01 -0.16 -0.04 1.46 1.27 3k5bG1 LYS 102 HG3 0.00 -0.04 0.06 -0.04 1.46 1.43 3k5bG1 ALA 103 H 0.00 0.29 -0.41 -0.55 8.40 7.73 3k5bG1 ALA 103 HA 0.00 0.04 0.27 -0.75 4.34 3.89 3k5bG1 ALA 103 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 3k5bG1 ALA 105 HA 0.00 -0.10 0.37 -0.75 4.34 3.86 3k5bG1 ALA 105 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 3k5bG1 ARG 106 H 0.00 0.45 -0.54 -0.55 8.46 7.82 3k5bG1 ARG 106 HA 0.00 -0.02 0.69 -0.75 4.34 4.25 3k5bG1 ARG 106 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 3k5bG1 ARG 106 HB3 0.00 0.15 0.20 -0.04 1.80 2.11 3k5bG1 ARG 106 HG2 0.00 0.01 0.07 -0.04 1.67 1.71 3k5bG1 ARG 106 HG3 0.00 -0.07 0.10 -0.04 1.67 1.66 3k5bG1 ARG 106 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 3k5bG1 ARG 106 HD3 0.00 -0.08 0.03 -0.04 3.22 3.13 3k5bG1 LEU 107 H 0.00 0.21 -0.24 -0.55 8.37 7.80 3k5bG1 LEU 107 HA 0.00 0.22 0.79 -0.75 4.35 4.60 3k5bG1 LEU 107 HB2 0.00 0.34 -0.10 -0.04 1.64 1.84 3k5bG1 LEU 107 HB3 0.00 -0.10 0.04 -0.04 1.64 1.54 3k5bG1 LEU 107 HG 0.00 0.01 0.04 -0.04 1.64 1.65 3k5bG1 LEU 107 HD13 0.00 0.01 -0.09 -0.04 0.93 0.81 3k5bG1 LEU 107 HD23 0.00 -0.05 -0.19 -0.04 0.89 0.60 3k5bG1 ASP 108 H 0.00 0.23 0.16 -0.55 8.40 8.24 3k5bG1 ASP 108 HA 0.00 0.05 0.46 -0.75 4.63 4.38 3k5bG1 ASP 108 HB2 0.00 0.04 0.12 -0.04 2.71 2.83 3k5bG1 ASP 108 HB3 0.00 0.02 0.04 -0.04 2.70 2.72 3k5bG1 GLU 109 H 0.00 0.11 -0.42 -0.55 8.60 7.75 3k5bG1 GLU 109 HA 0.00 0.06 0.45 -0.75 4.29 4.04 3k5bG1 GLU 109 HB2 0.00 0.10 -0.12 -0.04 2.09 2.03 3k5bG1 GLU 109 HB3 0.00 0.04 -0.06 -0.04 1.99 1.93 3k5bG1 GLU 109 HG2 0.00 0.05 -0.01 -0.04 2.34 2.34 3k5bG1 GLU 109 HG3 0.00 -0.01 0.00 -0.04 2.34 2.29 3k5bG1 ALA 110 H 0.00 0.41 -0.22 -0.55 8.40 8.05 3k5bG1 ALA 110 HA 0.00 0.06 0.55 -0.75 4.34 4.20 3k5bG1 ALA 110 HB3 0.00 0.05 0.15 -0.04 1.41 1.56 3k5bG1 VAL 111 H 0.00 0.38 0.04 -0.55 8.24 8.11 3k5bG1 VAL 111 HA 0.00 0.01 0.40 -0.75 4.13 3.79 3k5bG1 VAL 111 HB 0.00 0.08 0.16 -0.04 2.12 2.32 3k5bG1 VAL 111 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.89 3k5bG1 VAL 111 HG23 0.00 0.03 0.02 -0.04 0.95 0.97 3k5bG1 ALA 112 H 0.00 0.74 -0.19 -0.55 8.40 8.40 3k5bG1 ALA 112 HA 0.00 -0.04 0.45 -0.75 4.34 3.99 3k5bG1 ALA 112 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 3k5bG1 LEU 113 H 0.00 0.47 -0.16 -0.55 8.37 8.14 3k5bG1 LEU 113 HA 0.00 -0.02 0.29 -0.75 4.35 3.86 3k5bG1 VAL 114 H 0.00 0.44 -0.29 -0.55 8.24 7.83 3k5bG1 VAL 114 HA 0.00 0.05 0.45 -0.75 4.13 3.88 3k5bG1 VAL 114 HB 0.00 0.06 0.18 -0.04 2.12 2.31 3k5bG1 VAL 114 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 3k5bG1 VAL 114 HG23 0.00 0.04 -0.02 -0.04 0.95 0.92 3k5bG1 LEU 115 H 0.00 0.60 0.13 -0.55 8.37 8.55 3k5bG1 LEU 115 HA 0.00 -0.03 0.42 -0.75 4.35 3.99 3k5bG1 LEU 115 HB2 0.00 0.10 0.21 -0.04 1.64 1.91 3k5bG1 LEU 115 HB3 0.00 -0.04 0.04 -0.04 1.64 1.60 3k5bG1 LEU 115 HG 0.00 0.10 0.12 -0.04 1.64 1.82 3k5bG1 LEU 115 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 3k5bG1 LEU 115 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 3k5bG1 LYS 116 H 0.00 0.63 -0.16 -0.55 8.42 8.33 3k5bG1 LYS 116 HA 0.00 -0.04 0.28 -0.75 4.32 3.81 3k5bG1 LYS 116 HB2 0.00 0.15 0.01 -0.04 1.87 1.99 3k5bG1 LYS 116 HB3 0.00 -0.06 0.08 -0.04 1.79 1.76 3k5bG1 LYS 116 HG2 0.00 0.06 0.08 -0.04 1.46 1.56 3k5bG1 LYS 116 HG3 0.00 -0.06 -0.04 -0.04 1.46 1.32 3k5bG1 LYS 116 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 3k5bG1 LYS 116 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 3k5bG1 LYS 116 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3k5bG1 LYS 116 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3k5bG1 GLU 117 H 0.00 0.64 -0.63 -0.55 8.60 8.06 3k5bG1 GLU 117 HA 0.00 0.11 0.95 -0.75 4.29 4.59 3k5bG1 GLU 117 HB2 0.00 0.15 0.17 -0.04 2.09 2.37 3k5bG1 GLU 117 HB3 0.00 -0.11 0.15 -0.04 1.99 1.99 3k5bG1 GLU 117 HG2 0.00 0.01 -0.18 -0.04 2.34 2.13 3k5bG1 GLU 117 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 3k5bG1 VAL 118 H 0.00 0.52 0.17 -0.55 8.24 8.38 3k5bG1 VAL 118 HA 0.00 0.14 0.89 -0.75 4.13 4.40 3k5bG1 VAL 118 HB 0.00 -0.06 0.08 -0.04 2.12 2.10 3k5bG1 VAL 118 HG13 0.00 0.06 -0.06 -0.04 0.97 0.93 3k5bG1 VAL 118 HG23 0.00 0.04 -0.02 -0.04 0.95 0.93 3k5bG1 LEU 119 H 0.00 0.27 0.09 -0.55 8.37 8.19 3k5bG1 LEU 119 HA 0.00 0.14 0.65 -0.75 4.35 4.39 3k5bG1 LEU 119 HB2 0.00 -0.01 0.06 -0.04 1.64 1.65 3k5bG1 LEU 119 HB3 0.00 -0.04 0.07 -0.04 1.64 1.63 3k5bG1 LEU 119 HG 0.00 0.10 0.10 -0.04 1.64 1.80 3k5bG1 LEU 119 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 3k5bG1 LEU 119 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 3k5bG1 PRO 120 HA 0.00 0.10 0.47 -0.51 4.44 4.50 3k5bG1 PRO 120 HB2 0.00 0.06 -0.05 -0.04 2.28 2.25 3k5bG1 PRO 120 HB3 0.00 -0.02 0.04 -0.04 2.02 1.99 3k5bG1 PRO 120 HG2 0.00 0.10 0.07 -0.04 2.03 2.16 3k5bG1 PRO 120 HG3 0.00 0.01 0.01 -0.04 2.03 2.01 3k5bG1 PRO 120 HD2 0.00 0.00 -0.73 -0.04 3.68 2.91 3k5bG1 PRO 120 HD3 0.00 0.06 -0.23 -0.04 3.65 3.43