============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 4 0.840 47.583 61.410 78.842 -99.200 -91.000 TYR 12 0.840 58.278 74.644 69.403 -99.200 -91.000 HIS 17 0.900 58.625 71.145 81.066 -99.200 -91.000 TYR 18 0.840 63.964 63.241 75.902 -99.200 -91.000 TRP 21 1.040 58.011 64.642 77.551 -99.200 -91.000 TRP6 21 1.020 58.596 63.512 75.568 -99.200 -91.000 HIS 24 0.900 55.035 58.287 83.070 -99.200 -91.000 HIS 32 0.900 51.534 59.800 59.682 -99.200 -91.000 TYR 36 0.840 54.596 66.706 57.202 -99.200 -91.000 TRP 43 1.040 61.142 77.711 57.528 -99.200 -91.000 TRP6 43 1.020 59.295 79.067 56.958 -99.200 -91.000 TRP 53 1.040 69.495 76.623 60.791 -99.200 -91.000 TRP6 53 1.020 69.635 74.726 59.379 -99.200 -91.000 HIS 59 0.900 65.830 68.617 72.085 -99.200 -91.000 PHE 66 1.000 55.916 62.849 71.724 -99.200 -91.000 PHE 87 1.000 40.637 68.741 57.430 -99.200 -91.000 TYR 88 0.840 46.332 72.548 58.967 -99.200 -91.000 TYR 92 0.840 46.606 67.949 66.415 -99.200 -91.000 TYR 94 0.840 37.036 61.834 63.631 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v8oG1 ALA 2 HA 0.02 -0.07 0.21 -0.75 4.34 3.75 1v8oG1 ALA 2 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 1v8oG1 VAL 3 H 0.02 0.02 0.06 -0.55 8.24 7.79 1v8oG1 VAL 3 HA 0.05 -0.06 0.34 -0.75 4.13 3.71 1v8oG1 VAL 3 HB 0.01 -0.00 -0.01 -0.04 2.12 2.08 1v8oG1 VAL 3 HG13 0.04 -0.02 -0.38 -0.04 0.97 0.56 1v8oG1 VAL 3 HG23 0.05 -0.02 -0.19 -0.04 0.95 0.74 1v8oG1 GLU 4 H 0.05 0.67 0.47 -0.55 8.60 9.24 1v8oG1 GLU 4 HA -0.17 0.23 0.95 -0.75 4.29 4.55 1v8oG1 GLU 4 HB2 -0.15 -0.01 0.16 -0.04 2.09 2.06 1v8oG1 GLU 4 HB3 -0.70 -0.11 0.06 -0.04 1.99 1.20 1v8oG1 GLU 4 HG2 -0.12 -0.01 -0.00 -0.04 2.34 2.17 1v8oG1 GLU 4 HG3 -0.03 0.30 -0.16 -0.04 2.34 2.41 1v8oG1 TYR 5 H 0.16 0.49 0.39 -0.55 8.29 8.79 1v8oG1 TYR 5 HA -0.00 0.27 1.25 -0.75 4.56 5.32 1v8oG1 TYR 5 HB2 0.00 -0.12 0.06 -0.04 3.06 2.96 1v8oG1 TYR 5 HB3 -0.02 0.02 0.01 -0.04 2.98 2.95 1v8oG1 TYR 5 HD2 -0.01 0.05 -0.07 -0.04 7.15 7.08 1v8oG1 TYR 5 HE2 -0.02 0.03 -0.06 -0.04 6.85 6.77 1v8oG1 LEU 6 H 0.09 0.58 0.13 -0.55 8.37 8.63 1v8oG1 LEU 6 HA 0.08 0.19 0.77 -0.75 4.35 4.64 1v8oG1 LEU 6 HB2 0.05 0.09 -0.16 -0.04 1.64 1.58 1v8oG1 LEU 6 HB3 0.07 -0.05 0.00 -0.04 1.64 1.62 1v8oG1 LEU 6 HG 0.22 -0.14 -0.32 -0.04 1.64 1.36 1v8oG1 LEU 6 HD13 0.10 0.05 -0.21 -0.04 0.93 0.83 1v8oG1 LEU 6 HD23 0.12 0.02 -0.09 -0.04 0.89 0.89 1v8oG1 VAL 7 H 0.02 1.22 0.46 -0.55 8.24 9.40 1v8oG1 VAL 7 HA -0.08 0.17 1.12 -0.75 4.13 4.58 1v8oG1 VAL 7 HB -0.23 0.06 0.10 -0.04 2.12 2.00 1v8oG1 VAL 7 HG13 -0.26 0.01 -0.12 -0.04 0.97 0.56 1v8oG1 VAL 7 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.76 1v8oG1 ASP 8 H -0.24 0.43 0.31 -0.55 8.40 8.34 1v8oG1 ASP 8 HA -0.39 0.19 0.83 -0.75 4.63 4.51 1v8oG1 ASP 8 HB2 -1.44 -0.08 0.22 -0.04 2.71 1.37 1v8oG1 ASP 8 HB3 -1.18 0.16 0.10 -0.04 2.70 1.73 1v8oG1 ALA 9 H -0.23 0.14 0.17 -0.55 8.40 7.93 1v8oG1 ALA 9 HA -0.08 0.20 0.43 -0.75 4.34 4.14 1v8oG1 ALA 9 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 1v8oG1 SER 10 H -0.13 0.06 0.03 -0.55 8.46 7.87 1v8oG1 SER 10 HA -0.05 0.18 0.37 -0.75 4.49 4.24 1v8oG1 SER 10 HB2 -0.04 0.12 0.06 -0.04 3.95 4.05 1v8oG1 SER 10 HB3 -0.07 0.08 0.13 -0.04 3.93 4.04 1v8oG1 ALA 11 H -0.12 0.01 -0.47 -0.55 8.40 7.27 1v8oG1 ALA 11 HA -0.04 0.04 0.38 -0.75 4.34 3.97 1v8oG1 ALA 11 HB3 -0.12 0.03 -0.09 -0.04 1.41 1.19 1v8oG1 LEU 12 H -0.15 0.68 0.02 -0.55 8.37 8.38 1v8oG1 LEU 12 HA -0.23 0.04 0.27 -0.75 4.35 3.68 1v8oG1 LEU 12 HB2 -0.25 0.13 0.01 -0.04 1.64 1.48 1v8oG1 LEU 12 HB3 -0.06 -0.02 0.11 -0.04 1.64 1.63 1v8oG1 LEU 12 HG -0.22 -0.04 -0.12 -0.04 1.64 1.21 1v8oG1 LEU 12 HD13 0.07 -0.00 -0.26 -0.04 0.93 0.69 1v8oG1 LEU 12 HD23 -0.66 0.01 -0.06 -0.04 0.89 0.14 1v8oG1 TYR 13 H 0.13 0.58 -0.37 -0.55 8.29 8.09 1v8oG1 TYR 13 HA 0.02 0.04 0.36 -0.75 4.56 4.23 1v8oG1 TYR 13 HB2 -0.02 0.07 0.08 -0.04 3.06 3.15 1v8oG1 TYR 13 HB3 -0.01 0.02 -0.01 -0.04 2.98 2.94 1v8oG1 TYR 13 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.06 1v8oG1 TYR 13 HE2 0.03 0.03 -0.03 -0.04 6.85 6.83 1v8oG1 ALA 14 H 0.10 0.33 -0.07 -0.55 8.40 8.21 1v8oG1 ALA 14 HA 0.02 0.03 0.43 -0.75 4.34 4.07 1v8oG1 ALA 14 HB3 0.07 -0.01 0.12 -0.04 1.41 1.55 1v8oG1 LEU 15 H 0.03 0.60 -0.16 -0.55 8.37 8.29 1v8oG1 LEU 15 HA 0.26 0.00 0.35 -0.75 4.35 4.21 1v8oG1 LEU 15 HB2 -0.14 0.07 -0.02 -0.04 1.64 1.51 1v8oG1 LEU 15 HB3 -0.58 0.05 -0.14 -0.04 1.64 0.93 1v8oG1 LEU 15 HG -0.11 -0.07 -0.14 -0.04 1.64 1.28 1v8oG1 LEU 15 HD13 -0.42 -0.01 -0.16 -0.04 0.93 0.29 1v8oG1 LEU 15 HD23 -0.13 0.01 -0.08 -0.04 0.89 0.65 1v8oG1 ALA 16 H 0.16 0.50 -0.27 -0.55 8.40 8.24 1v8oG1 ALA 16 HA 0.61 0.01 0.28 -0.75 4.34 4.48 1v8oG1 ALA 16 HB3 0.11 0.04 0.06 -0.04 1.41 1.58 1v8oG1 ALA 17 H 0.02 0.30 -0.60 -0.55 8.40 7.57 1v8oG1 ALA 17 HA -0.07 0.03 0.51 -0.75 4.34 4.05 1v8oG1 ALA 17 HB3 -0.30 0.03 0.08 -0.04 1.41 1.18 1v8oG1 HIS 18 H 0.03 0.28 -0.11 -0.55 8.41 8.07 1v8oG1 HIS 18 HA 0.09 0.08 0.68 -0.75 4.63 4.73 1v8oG1 HIS 18 HB2 0.30 0.05 0.18 -0.04 3.26 3.75 1v8oG1 HIS 18 HB3 0.12 -0.05 0.12 -0.04 3.20 3.35 1v8oG1 HIS 18 HD2 0.06 0.03 -0.07 -0.04 6.97 6.94 1v8oG1 HIS 18 HE1 0.05 -0.07 -0.04 -0.04 7.75 7.65 1v8oG1 TYR 19 H 0.17 0.37 -0.52 -0.55 8.29 7.76 1v8oG1 TYR 19 HA -0.67 0.09 0.24 -0.75 4.56 3.46 1v8oG1 TYR 19 HB2 -0.05 0.18 0.09 -0.04 3.06 3.25 1v8oG1 TYR 19 HB3 -0.16 -0.18 0.15 -0.04 2.98 2.75 1v8oG1 TYR 19 HD2 -0.22 -0.01 -0.04 -0.04 7.15 6.84 1v8oG1 TYR 19 HE2 -0.21 0.02 -0.07 -0.04 6.85 6.56 1v8oG1 ASP 20 H -0.01 0.11 -0.02 -0.55 8.40 7.93 1v8oG1 ASP 20 HA -0.29 0.02 0.30 -0.75 4.63 3.91 1v8oG1 ASP 20 HB2 -0.03 -0.05 0.01 -0.04 2.71 2.60 1v8oG1 ASP 20 HB3 -0.07 0.06 -0.03 -0.04 2.70 2.63 1v8oG1 LYS 21 H -0.06 -0.01 -0.42 -0.55 8.42 7.38 1v8oG1 LYS 21 HA -0.01 0.02 0.32 -0.75 4.32 3.90 1v8oG1 LYS 21 HB2 0.17 0.18 0.08 -0.04 1.87 2.26 1v8oG1 LYS 21 HB3 0.08 -0.00 0.01 -0.04 1.79 1.84 1v8oG1 LYS 21 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 1v8oG1 LYS 21 HG3 0.06 -0.10 -0.00 -0.04 1.46 1.37 1v8oG1 LYS 21 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 1v8oG1 LYS 21 HD3 -0.07 0.02 -0.00 -0.04 1.68 1.58 1v8oG1 LYS 21 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 1v8oG1 LYS 21 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 1v8oG1 TRP 22 H -0.52 0.52 -0.07 -0.55 7.97 7.35 1v8oG1 TRP 22 HA 0.05 0.36 1.31 -0.75 4.62 5.59 1v8oG1 TRP 22 HB2 -0.04 -0.10 0.02 -0.04 3.23 3.07 1v8oG1 TRP 22 HB3 -0.02 -0.06 -0.08 -0.04 3.23 3.03 1v8oG1 TRP 22 HD1 0.08 -0.08 0.00 -0.04 7.22 7.18 1v8oG1 TRP 22 HE1 0.14 0.67 -0.30 -0.04 10.20 10.67 1v8oG1 TRP 22 HE3 -0.25 -0.08 -0.38 -0.04 7.59 6.83 1v8oG1 TRP 22 HZ2 0.31 -0.04 -0.24 -0.04 7.44 7.43 1v8oG1 TRP 22 HZ3 -0.62 -0.01 -0.10 -0.04 7.13 6.37 1v8oG1 TRP 22 HH2 0.13 0.08 -0.02 -0.04 7.19 7.34 1v8oG1 ILE 23 H -0.73 0.29 -0.00 -0.55 8.25 7.26 1v8oG1 ILE 23 HA -0.19 -0.00 0.46 -0.75 4.18 3.70 1v8oG1 ILE 23 HB -0.40 0.06 -0.04 -0.04 1.89 1.47 1v8oG1 ILE 23 HG12 -1.09 -0.02 -0.04 -0.04 1.49 0.31 1v8oG1 ILE 23 HG13 -1.56 -0.00 -0.02 -0.04 1.21 -0.41 1v8oG1 ILE 23 HG23 -0.21 -0.05 0.09 -0.04 0.93 0.72 1v8oG1 ILE 23 HD13 -1.51 0.00 -0.23 -0.04 0.88 -0.89 1v8oG1 LYS 24 H -0.11 0.12 0.10 -0.55 8.42 7.98 1v8oG1 LYS 24 HA -0.11 -0.01 0.36 -0.75 4.32 3.81 1v8oG1 LYS 24 HB2 -0.26 0.45 0.44 -0.04 1.87 2.46 1v8oG1 LYS 24 HB3 -0.22 -0.02 0.07 -0.04 1.79 1.58 1v8oG1 LYS 24 HG2 -0.12 -0.05 -0.04 -0.04 1.46 1.21 1v8oG1 LYS 24 HG3 -0.16 -0.16 -0.42 -0.04 1.46 0.67 1v8oG1 LYS 24 HD2 -0.15 0.17 -0.09 -0.04 1.69 1.58 1v8oG1 LYS 24 HD3 -0.13 -0.01 -0.04 -0.04 1.68 1.46 1v8oG1 LYS 24 HE2 -0.09 -0.05 -0.05 -0.04 2.99 2.77 1v8oG1 LYS 24 HE3 -0.12 -0.05 -0.09 -0.04 2.99 2.69 1v8oG1 HIS 25 H 0.01 0.54 -1.33 -0.55 8.41 7.09 1v8oG1 HIS 25 HA 0.04 0.14 0.67 -0.75 4.63 4.72 1v8oG1 HIS 25 HB2 0.09 0.24 0.10 -0.04 3.26 3.66 1v8oG1 HIS 25 HB3 0.06 -0.15 0.10 -0.04 3.20 3.17 1v8oG1 HIS 25 HD2 0.02 0.17 0.07 -0.04 6.97 7.19 1v8oG1 HIS 25 HE1 0.02 0.17 0.04 -0.04 7.75 7.93 1v8oG1 ARG 26 H 0.09 -0.10 -0.19 -0.55 8.46 7.70 1v8oG1 ARG 26 HA 0.05 -0.04 0.46 -0.75 4.34 4.05 1v8oG1 ARG 26 HB2 -0.05 0.05 0.26 -0.04 1.90 2.13 1v8oG1 ARG 26 HB3 0.06 0.01 0.09 -0.04 1.80 1.92 1v8oG1 ARG 26 HG2 -0.03 0.01 0.09 -0.04 1.67 1.71 1v8oG1 ARG 26 HG3 -0.00 -0.20 0.02 -0.04 1.67 1.45 1v8oG1 ARG 26 HD2 -0.02 -0.03 -0.11 -0.04 3.22 3.02 1v8oG1 ARG 26 HD3 0.01 0.10 -0.43 -0.04 3.22 2.86 1v8oG1 GLU 27 H 0.01 0.26 0.19 -0.55 8.60 8.51 1v8oG1 GLU 27 HA 0.04 -0.00 0.34 -0.75 4.29 3.91 1v8oG1 GLU 27 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 1v8oG1 GLU 27 HB3 0.02 -0.10 -0.29 -0.04 1.99 1.58 1v8oG1 GLU 27 HG2 0.05 0.12 -0.32 -0.04 2.34 2.15 1v8oG1 GLU 27 HG3 0.03 -0.11 -0.04 -0.04 2.34 2.18 1v8oG1 LYS 28 H 0.09 -0.45 -1.25 -0.55 8.42 6.25 1v8oG1 LYS 28 HA 0.09 0.30 0.64 -0.75 4.32 4.60 1v8oG1 LYS 28 HB2 0.14 0.30 0.03 -0.04 1.87 2.30 1v8oG1 LYS 28 HB3 0.20 -0.06 0.08 -0.04 1.79 1.97 1v8oG1 LYS 28 HG2 0.16 -0.21 0.16 -0.04 1.46 1.54 1v8oG1 LYS 28 HG3 0.10 0.16 0.09 -0.04 1.46 1.78 1v8oG1 LYS 28 HD2 0.24 -0.10 0.04 -0.04 1.69 1.83 1v8oG1 LYS 28 HD3 0.16 -0.06 0.04 -0.04 1.68 1.77 1v8oG1 LYS 28 HE2 0.16 -0.01 0.04 -0.04 2.99 3.13 1v8oG1 LYS 28 HE3 0.25 0.23 0.14 -0.04 2.99 3.57 1v8oG1 LEU 29 H 0.09 -0.27 0.06 -0.55 8.37 7.71 1v8oG1 LEU 29 HA 0.19 0.16 0.84 -0.75 4.35 4.79 1v8oG1 LEU 29 HB2 -0.00 -0.09 0.16 -0.04 1.64 1.66 1v8oG1 LEU 29 HB3 0.33 -0.02 -0.06 -0.04 1.64 1.84 1v8oG1 LEU 29 HG 0.01 -0.07 -0.06 -0.04 1.64 1.48 1v8oG1 LEU 29 HD13 0.02 0.05 -0.14 -0.04 0.93 0.82 1v8oG1 LEU 29 HD23 -0.18 0.01 -0.14 -0.04 0.89 0.55 1v8oG1 ALA 30 H 0.15 0.43 0.36 -0.55 8.40 8.79 1v8oG1 ALA 30 HA 0.17 0.13 0.95 -0.75 4.34 4.83 1v8oG1 ALA 30 HB3 0.07 0.03 -0.08 -0.04 1.41 1.39 1v8oG1 ILE 31 H 0.05 0.69 0.36 -0.55 8.25 8.81 1v8oG1 ILE 31 HA 0.03 0.21 0.97 -0.75 4.18 4.64 1v8oG1 ILE 31 HB -0.05 -0.18 0.20 -0.04 1.89 1.81 1v8oG1 ILE 31 HG12 0.03 0.10 -0.21 -0.04 1.49 1.36 1v8oG1 ILE 31 HG13 -0.04 -0.03 -0.36 -0.04 1.21 0.74 1v8oG1 ILE 31 HG23 -0.38 0.04 -0.18 -0.04 0.93 0.36 1v8oG1 ILE 31 HD13 -0.06 -0.01 -0.16 -0.04 0.88 0.60 1v8oG1 LEU 32 H 0.08 0.04 0.22 -0.55 8.37 8.17 1v8oG1 LEU 32 HA -0.05 0.33 0.89 -0.75 4.35 4.77 1v8oG1 LEU 32 HB2 -0.14 -0.22 0.10 -0.04 1.64 1.34 1v8oG1 LEU 32 HB3 -0.07 0.00 0.15 -0.04 1.64 1.69 1v8oG1 LEU 32 HG -0.05 -0.02 -0.11 -0.04 1.64 1.41 1v8oG1 LEU 32 HD13 -0.52 0.02 -0.13 -0.04 0.93 0.25 1v8oG1 LEU 32 HD23 -0.02 0.08 -0.14 -0.04 0.89 0.77 1v8oG1 HIS 33 H 0.07 0.32 0.15 -0.55 8.41 8.40 1v8oG1 HIS 33 HA 0.07 0.16 0.42 -0.75 4.63 4.52 1v8oG1 HIS 33 HB2 0.07 -0.04 0.13 -0.04 3.26 3.38 1v8oG1 HIS 33 HB3 0.16 0.02 0.02 -0.04 3.20 3.36 1v8oG1 HIS 33 HD2 0.04 0.01 0.06 -0.04 6.97 7.04 1v8oG1 HIS 33 HE1 0.05 0.04 -0.02 -0.04 7.75 7.78 1v8oG1 LEU 34 H 0.09 0.07 -0.21 -0.55 8.37 7.79 1v8oG1 LEU 34 HA 0.19 0.12 0.36 -0.75 4.35 4.26 1v8oG1 LEU 34 HB2 -0.01 0.05 0.09 -0.04 1.64 1.74 1v8oG1 LEU 34 HB3 -0.07 -0.03 -0.01 -0.04 1.64 1.48 1v8oG1 LEU 34 HG 0.04 0.07 0.02 -0.04 1.64 1.73 1v8oG1 LEU 34 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 1v8oG1 LEU 34 HD23 -0.18 -0.01 -0.02 -0.04 0.89 0.64 1v8oG1 THR 35 H 0.08 0.15 -0.32 -0.55 8.28 7.64 1v8oG1 THR 35 HA 0.13 -0.11 0.33 -0.75 4.39 3.98 1v8oG1 THR 35 HB -0.01 0.19 0.06 -0.04 4.32 4.52 1v8oG1 THR 35 HG23 -0.05 -0.01 -0.13 -0.04 1.22 0.98 1v8oG1 ILE 36 H 0.01 0.32 -0.26 -0.55 8.25 7.78 1v8oG1 ILE 36 HA -0.05 0.07 0.31 -0.75 4.18 3.75 1v8oG1 ILE 36 HB -0.29 0.08 0.10 -0.04 1.89 1.73 1v8oG1 ILE 36 HG12 -0.03 0.08 -0.02 -0.04 1.49 1.48 1v8oG1 ILE 36 HG13 -0.02 -0.07 0.05 -0.04 1.21 1.12 1v8oG1 ILE 36 HG23 -0.19 0.01 -0.08 -0.04 0.93 0.63 1v8oG1 ILE 36 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 1v8oG1 TYR 37 H 0.06 0.30 -0.17 -0.55 8.29 7.92 1v8oG1 TYR 37 HA -0.01 0.06 0.44 -0.75 4.56 4.31 1v8oG1 TYR 37 HB2 -0.05 0.05 0.14 -0.04 3.06 3.17 1v8oG1 TYR 37 HB3 -0.05 -0.03 0.04 -0.04 2.98 2.90 1v8oG1 TYR 37 HD2 -0.01 0.04 0.05 -0.04 7.15 7.19 1v8oG1 TYR 37 HE2 0.02 0.01 -0.02 -0.04 6.85 6.81 1v8oG1 GLU 38 H 0.07 0.53 -0.05 -0.55 8.60 8.60 1v8oG1 GLU 38 HA -0.02 0.02 0.44 -0.75 4.29 3.98 1v8oG1 GLU 38 HB2 0.02 0.08 0.18 -0.04 2.09 2.33 1v8oG1 GLU 38 HB3 -0.03 -0.10 0.01 -0.04 1.99 1.83 1v8oG1 GLU 38 HG2 -0.14 0.01 0.03 -0.04 2.34 2.19 1v8oG1 GLU 38 HG3 -0.11 0.10 0.01 -0.04 2.34 2.30 1v8oG1 ALA 39 H 0.01 0.85 -0.01 -0.55 8.40 8.70 1v8oG1 ALA 39 HA -0.01 -0.05 0.40 -0.75 4.34 3.92 1v8oG1 ALA 39 HB3 0.07 0.03 0.03 -0.04 1.41 1.50 1v8oG1 GLY 40 H 0.02 0.66 -0.14 -0.55 8.43 8.43 1v8oG1 GLY 40 HA2 0.10 0.01 0.39 -0.51 4.01 4.00 1v8oG1 GLY 40 HA3 0.04 0.08 0.32 -0.51 4.01 3.94 1v8oG1 ASN 41 H 0.06 0.71 -0.09 -0.55 8.53 8.66 1v8oG1 ASN 41 HA 0.18 0.01 0.40 -0.75 4.76 4.60 1v8oG1 ASN 41 HB2 0.03 0.05 0.13 -0.04 2.88 3.05 1v8oG1 ASN 41 HB3 0.05 0.04 0.16 -0.04 2.79 3.00 1v8oG1 ASN 41 HD21 0.06 -0.00 0.00 -0.04 7.03 7.05 1v8oG1 ASN 41 HD22 -0.15 0.02 0.03 -0.04 7.74 7.59 1v8oG1 ALA 42 H 0.02 0.60 -0.14 -0.55 8.40 8.33 1v8oG1 ALA 42 HA -0.01 -0.01 0.43 -0.75 4.34 3.99 1v8oG1 ALA 42 HB3 -0.32 0.02 0.10 -0.04 1.41 1.17 1v8oG1 LEU 43 H 0.14 0.58 -0.12 -0.55 8.37 8.42 1v8oG1 LEU 43 HA 0.22 -0.01 0.39 -0.75 4.35 4.20 1v8oG1 LEU 43 HB2 0.26 0.13 0.12 -0.04 1.64 2.11 1v8oG1 LEU 43 HB3 0.21 0.11 0.03 -0.04 1.64 1.95 1v8oG1 LEU 43 HG 0.20 0.03 -0.04 -0.04 1.64 1.79 1v8oG1 LEU 43 HD13 0.21 -0.02 -0.16 -0.04 0.93 0.91 1v8oG1 LEU 43 HD23 0.18 -0.04 0.07 -0.04 0.89 1.06 1v8oG1 TRP 44 H 0.31 0.49 -0.28 -0.55 7.97 7.93 1v8oG1 TRP 44 HA -0.02 -0.02 0.45 -0.75 4.62 4.28 1v8oG1 TRP 44 HB2 -0.01 0.01 0.09 -0.04 3.23 3.27 1v8oG1 TRP 44 HB3 -0.01 0.15 0.21 -0.04 3.23 3.54 1v8oG1 TRP 44 HD1 -0.15 -0.01 0.01 -0.04 7.22 7.04 1v8oG1 TRP 44 HE1 -0.11 0.01 -0.02 -0.04 10.20 10.03 1v8oG1 TRP 44 HE3 -0.02 0.12 0.01 -0.04 7.59 7.66 1v8oG1 TRP 44 HZ2 -0.05 0.01 -0.03 -0.04 7.44 7.33 1v8oG1 TRP 44 HZ3 -0.02 -0.02 -0.02 -0.04 7.13 7.03 1v8oG1 TRP 44 HH2 -0.02 -0.00 -0.02 -0.04 7.19 7.10 1v8oG1 LYS 45 H 0.13 0.58 -0.11 -0.55 8.42 8.46 1v8oG1 LYS 45 HA -0.67 -0.01 0.41 -0.75 4.32 3.31 1v8oG1 LYS 45 HB2 -0.03 0.20 0.18 -0.04 1.87 2.18 1v8oG1 LYS 45 HB3 -0.12 -0.05 0.03 -0.04 1.79 1.61 1v8oG1 LYS 45 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1v8oG1 LYS 45 HG3 0.25 0.25 0.09 -0.04 1.46 2.01 1v8oG1 LYS 45 HD2 0.03 -0.03 0.00 -0.04 1.69 1.66 1v8oG1 LYS 45 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1v8oG1 LYS 45 HE2 0.17 0.00 -0.01 -0.04 2.99 3.11 1v8oG1 LYS 45 HE3 0.18 -0.01 -0.06 -0.04 2.99 3.06 1v8oG1 GLU 46 H -0.02 0.37 -0.26 -0.55 8.60 8.14 1v8oG1 GLU 46 HA -0.03 0.03 0.33 -0.75 4.29 3.87 1v8oG1 GLU 46 HB2 0.08 0.15 0.15 -0.04 2.09 2.43 1v8oG1 GLU 46 HB3 0.06 -0.05 -0.02 -0.04 1.99 1.94 1v8oG1 GLU 46 HG2 0.08 0.24 0.09 -0.04 2.34 2.71 1v8oG1 GLU 46 HG3 0.20 -0.08 0.02 -0.04 2.34 2.44 1v8oG1 ALA 47 H -0.05 0.49 -0.15 -0.55 8.40 8.14 1v8oG1 ALA 47 HA 0.03 -0.04 0.28 -0.75 4.34 3.85 1v8oG1 ALA 47 HB3 -0.13 0.01 0.10 -0.04 1.41 1.34 1v8oG1 ARG 48 H -0.52 0.64 -0.12 -0.55 8.46 7.91 1v8oG1 ARG 48 HA -0.34 -0.03 0.39 -0.75 4.34 3.61 1v8oG1 ARG 48 HB2 -0.76 0.08 0.21 -0.04 1.90 1.39 1v8oG1 ARG 48 HB3 -0.42 -0.02 -0.02 -0.04 1.80 1.30 1v8oG1 ARG 48 HG2 -1.35 0.01 0.01 -0.04 1.67 0.30 1v8oG1 ARG 48 HG3 -1.15 -0.05 -0.00 -0.04 1.67 0.42 1v8oG1 ARG 48 HD2 -0.24 0.01 0.03 -0.04 3.22 2.98 1v8oG1 ARG 48 HD3 -0.25 -0.01 0.03 -0.04 3.22 2.95 1v8oG1 LEU 49 H -0.21 0.59 -0.16 -0.55 8.37 8.05 1v8oG1 LEU 49 HA -0.10 0.01 0.47 -0.75 4.35 3.98 1v8oG1 LEU 49 HB2 -0.08 0.10 0.12 -0.04 1.64 1.74 1v8oG1 LEU 49 HB3 -0.06 -0.07 0.23 -0.04 1.64 1.70 1v8oG1 LEU 49 HG -0.16 0.06 0.06 -0.04 1.64 1.57 1v8oG1 LEU 49 HD13 -0.06 -0.03 0.01 -0.04 0.93 0.81 1v8oG1 LEU 49 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.72 1v8oG1 GLY 50 H -0.08 0.45 -0.94 -0.55 8.43 7.31 1v8oG1 GLY 50 HA2 -0.00 -0.09 0.35 -0.51 4.01 3.76 1v8oG1 GLY 50 HA3 -0.01 0.04 0.55 -0.51 4.01 4.08 1v8oG1 ARG 51 H 0.07 0.18 -0.10 -0.55 8.46 8.07 1v8oG1 ARG 51 HA 0.04 0.07 0.44 -0.75 4.34 4.14 1v8oG1 ARG 51 HB2 0.04 0.31 -0.10 -0.04 1.90 2.10 1v8oG1 ARG 51 HB3 0.09 -0.03 -0.20 -0.04 1.80 1.62 1v8oG1 ARG 51 HG2 0.10 -0.32 -0.03 -0.04 1.67 1.37 1v8oG1 ARG 51 HG3 0.04 0.05 0.03 -0.04 1.67 1.74 1v8oG1 ARG 51 HD2 0.04 0.13 -0.02 -0.04 3.22 3.33 1v8oG1 ARG 51 HD3 0.09 -0.00 -0.05 -0.04 3.22 3.22 1v8oG1 VAL 52 H 0.05 0.22 0.08 -0.55 8.24 8.05 1v8oG1 VAL 52 HA 0.12 0.09 0.33 -0.75 4.13 3.92 1v8oG1 VAL 52 HB 0.00 -0.00 0.02 -0.04 2.12 2.10 1v8oG1 VAL 52 HG13 0.01 0.01 0.10 -0.04 0.97 1.05 1v8oG1 VAL 52 HG23 0.03 0.01 0.08 -0.04 0.95 1.03 1v8oG1 ASP 53 H 0.05 -0.06 -0.91 -0.55 8.40 6.93 1v8oG1 ASP 53 HA -0.08 0.07 0.39 -0.75 4.63 4.26 1v8oG1 ASP 53 HB2 0.06 0.08 0.10 -0.04 2.71 2.91 1v8oG1 ASP 53 HB3 0.02 -0.15 0.13 -0.04 2.70 2.67 1v8oG1 TRP 54 H 0.17 0.16 0.06 -0.55 7.97 7.82 1v8oG1 TRP 54 HA 0.04 0.02 0.37 -0.75 4.62 4.30 1v8oG1 TRP 54 HB2 0.06 0.02 0.05 -0.04 3.23 3.31 1v8oG1 TRP 54 HB3 0.02 0.12 -0.01 -0.04 3.23 3.32 1v8oG1 TRP 54 HD1 0.01 0.10 -0.17 -0.04 7.22 7.12 1v8oG1 TRP 54 HE1 0.02 0.01 0.00 -0.04 10.20 10.19 1v8oG1 TRP 54 HE3 0.07 -0.07 -0.39 -0.04 7.59 7.16 1v8oG1 TRP 54 HZ2 0.03 0.01 0.02 -0.04 7.44 7.47 1v8oG1 TRP 54 HZ3 0.05 0.00 -0.04 -0.04 7.13 7.11 1v8oG1 TRP 54 HH2 0.04 0.01 0.01 -0.04 7.19 7.21 1v8oG1 ALA 55 H -1.64 0.70 0.64 -0.55 8.40 7.55 1v8oG1 ALA 55 HA -0.72 0.04 0.41 -0.75 4.34 3.31 1v8oG1 ALA 55 HB3 -1.20 0.02 0.17 -0.04 1.41 0.37 1v8oG1 ALA 56 H -0.28 0.25 -0.31 -0.55 8.40 7.52 1v8oG1 ALA 56 HA -0.10 0.17 0.54 -0.75 4.34 4.19 1v8oG1 ALA 56 HB3 -0.09 0.01 0.01 -0.04 1.41 1.30 1v8oG1 ALA 57 H -0.02 -0.04 -0.42 -0.55 8.40 7.37 1v8oG1 ALA 57 HA 0.02 0.10 0.38 -0.75 4.34 4.08 1v8oG1 ALA 57 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 1v8oG1 SER 58 H 0.12 0.91 -0.25 -0.55 8.46 8.69 1v8oG1 SER 58 HA 0.16 -0.02 0.37 -0.75 4.49 4.24 1v8oG1 SER 58 HB2 0.20 -0.06 0.01 -0.04 3.95 4.06 1v8oG1 SER 58 HB3 0.32 0.02 0.06 -0.04 3.93 4.30 1v8oG1 ARG 59 H 0.04 0.30 -0.34 -0.55 8.46 7.90 1v8oG1 ARG 59 HA 0.04 0.04 0.41 -0.75 4.34 4.07 1v8oG1 ARG 59 HB2 -0.00 0.14 0.20 -0.04 1.90 2.20 1v8oG1 ARG 59 HB3 -0.01 -0.02 -0.02 -0.04 1.80 1.72 1v8oG1 ARG 59 HG2 -0.00 -0.02 0.05 -0.04 1.67 1.65 1v8oG1 ARG 59 HG3 -0.00 0.05 0.08 -0.04 1.67 1.76 1v8oG1 ARG 59 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.15 1v8oG1 ARG 59 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 1v8oG1 HIS 60 H 0.12 0.38 -0.18 -0.55 8.41 8.18 1v8oG1 HIS 60 HA -0.05 0.02 0.35 -0.75 4.63 4.20 1v8oG1 HIS 60 HB2 -0.04 0.00 0.11 -0.04 3.26 3.29 1v8oG1 HIS 60 HB3 -0.02 0.09 0.14 -0.04 3.20 3.38 1v8oG1 HIS 60 HD2 -0.09 -0.03 0.01 -0.04 6.97 6.81 1v8oG1 HIS 60 HE1 -0.00 0.18 0.04 -0.04 7.75 7.91 1v8oG1 LEU 61 H 0.16 0.54 -0.12 -0.55 8.37 8.41 1v8oG1 LEU 61 HA 0.21 -0.03 0.34 -0.75 4.35 4.11 1v8oG1 LEU 61 HB2 0.14 0.09 0.15 -0.04 1.64 1.97 1v8oG1 LEU 61 HB3 0.12 0.04 -0.06 -0.04 1.64 1.71 1v8oG1 LEU 61 HG 0.14 -0.02 -0.01 -0.04 1.64 1.70 1v8oG1 LEU 61 HD13 0.19 -0.01 -0.15 -0.04 0.93 0.92 1v8oG1 LEU 61 HD23 0.16 -0.01 -0.06 -0.04 0.89 0.94 1v8oG1 LYS 62 H 0.09 0.58 -0.18 -0.55 8.42 8.35 1v8oG1 LYS 62 HA 0.07 -0.06 0.35 -0.75 4.32 3.92 1v8oG1 LYS 62 HB2 0.06 -0.04 0.13 -0.04 1.87 1.98 1v8oG1 LYS 62 HB3 0.04 0.21 0.19 -0.04 1.79 2.19 1v8oG1 LYS 62 HG2 0.03 0.04 -0.18 -0.04 1.46 1.32 1v8oG1 LYS 62 HG3 0.04 -0.06 0.04 -0.04 1.46 1.44 1v8oG1 LYS 62 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.63 1v8oG1 LYS 62 HD3 0.03 -0.00 0.00 -0.04 1.68 1.66 1v8oG1 LYS 62 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1v8oG1 LYS 62 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 1v8oG1 LYS 63 H 0.00 0.40 -0.25 -0.55 8.42 8.03 1v8oG1 LYS 63 HA 0.02 0.00 0.42 -0.75 4.32 4.01 1v8oG1 LYS 63 HB2 -0.20 0.10 0.19 -0.04 1.87 1.91 1v8oG1 LYS 63 HB3 -0.17 -0.07 -0.03 -0.04 1.79 1.48 1v8oG1 LYS 63 HG2 -0.07 -0.04 0.00 -0.04 1.46 1.31 1v8oG1 LYS 63 HG3 -0.04 -0.00 -0.01 -0.04 1.46 1.36 1v8oG1 LYS 63 HD2 -0.13 0.01 -0.12 -0.04 1.69 1.41 1v8oG1 LYS 63 HD3 -0.18 -0.04 -0.03 -0.04 1.68 1.38 1v8oG1 LYS 63 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.84 1v8oG1 LYS 63 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.87 1v8oG1 VAL 64 H 0.07 0.51 -0.01 -0.55 8.24 8.26 1v8oG1 VAL 64 HA 0.46 -0.03 0.21 -0.75 4.13 4.02 1v8oG1 VAL 64 HB 0.33 0.12 0.14 -0.04 2.12 2.67 1v8oG1 VAL 64 HG13 0.87 -0.04 0.01 -0.04 0.97 1.78 1v8oG1 VAL 64 HG23 0.29 0.03 0.03 -0.04 0.95 1.26 1v8oG1 SER 66 HA 0.12 -0.12 0.33 -0.75 4.49 4.06 1v8oG1 SER 66 HB2 0.07 -0.10 0.05 -0.04 3.95 3.93 1v8oG1 SER 66 HB3 0.07 -0.03 0.14 -0.04 3.93 4.07 1v8oG1 SER 67 H 0.24 0.60 -0.96 -0.55 8.46 7.79 1v8oG1 SER 67 HA 0.05 -0.04 0.44 -0.75 4.49 4.19 1v8oG1 SER 67 HB2 0.12 0.24 0.22 -0.04 3.95 4.48 1v8oG1 SER 67 HB3 0.06 -0.21 0.09 -0.04 3.93 3.83 1v8oG1 PHE 68 H 0.38 0.15 -0.20 -0.55 8.34 8.12 1v8oG1 PHE 68 HA 0.07 0.09 0.70 -0.75 4.62 4.73 1v8oG1 PHE 68 HB2 0.02 -0.02 -0.17 -0.04 3.15 2.94 1v8oG1 PHE 68 HB3 -0.00 -0.05 -0.12 -0.04 3.06 2.84 1v8oG1 PHE 68 HD2 -0.00 0.06 -0.22 -0.04 7.28 7.08 1v8oG1 PHE 68 HE2 -0.20 -0.02 -0.08 -0.04 7.38 7.04 1v8oG1 PHE 68 HZ -1.29 -0.02 -0.12 -0.04 7.32 5.84 1v8oG1 LYS 69 H 0.18 0.36 0.27 -0.55 8.42 8.68 1v8oG1 LYS 69 HA 0.07 0.13 0.67 -0.75 4.32 4.43 1v8oG1 LYS 69 HB2 0.07 0.03 0.16 -0.04 1.87 2.09 1v8oG1 LYS 69 HB3 0.07 -0.05 0.07 -0.04 1.79 1.84 1v8oG1 LYS 69 HG2 0.04 0.01 0.06 -0.04 1.46 1.53 1v8oG1 LYS 69 HG3 0.04 0.03 -0.01 -0.04 1.46 1.48 1v8oG1 LYS 69 HD2 0.03 -0.05 -0.19 -0.04 1.69 1.45 1v8oG1 LYS 69 HD3 0.03 0.05 -0.07 -0.04 1.68 1.65 1v8oG1 LYS 69 HE2 0.03 -0.02 0.01 -0.04 2.99 2.98 1v8oG1 LYS 69 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 1v8oG1 VAL 70 H 0.01 0.20 0.14 -0.55 8.24 8.04 1v8oG1 VAL 70 HA -0.05 0.17 0.89 -0.75 4.13 4.38 1v8oG1 VAL 70 HB -0.18 0.00 0.03 -0.04 2.12 1.94 1v8oG1 VAL 70 HG13 -0.58 0.01 -0.27 -0.04 0.97 0.09 1v8oG1 VAL 70 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.74 1v8oG1 LEU 71 H -0.06 0.46 0.29 -0.55 8.37 8.52 1v8oG1 LEU 71 HA 0.01 0.18 0.74 -0.75 4.35 4.52 1v8oG1 LEU 71 HB2 0.01 -0.08 -0.01 -0.04 1.64 1.52 1v8oG1 LEU 71 HB3 0.02 0.02 0.05 -0.04 1.64 1.69 1v8oG1 LEU 71 HG 0.02 0.06 -0.06 -0.04 1.64 1.62 1v8oG1 LEU 71 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.74 1v8oG1 LEU 71 HD23 0.02 0.01 -0.25 -0.04 0.89 0.64 1v8oG1 GLU 72 H 0.04 0.15 0.12 -0.55 8.60 8.36 1v8oG1 GLU 72 HA 0.12 0.00 0.43 -0.75 4.29 4.08 1v8oG1 GLU 72 HB2 0.06 0.02 0.12 -0.04 2.09 2.24 1v8oG1 GLU 72 HB3 0.05 0.02 0.04 -0.04 1.99 2.06 1v8oG1 GLU 72 HG2 0.05 0.00 -0.01 -0.04 2.34 2.34 1v8oG1 GLU 72 HG3 0.06 0.18 -0.05 -0.04 2.34 2.49 1v8oG1 ASP 73 H 0.12 0.06 0.18 -0.55 8.40 8.21 1v8oG1 ASP 73 HA 0.08 0.00 0.43 -0.75 4.63 4.39 1v8oG1 ASP 73 HB2 0.05 -0.01 0.12 -0.04 2.71 2.83 1v8oG1 ASP 73 HB3 0.05 0.09 0.06 -0.04 2.70 2.86 1v8oG1 PRO 74 HA 0.10 0.17 0.45 -0.51 4.44 4.65 1v8oG1 PRO 74 HB2 -0.13 -0.01 -0.10 -0.04 2.28 2.01 1v8oG1 PRO 74 HB3 0.17 0.06 0.07 -0.04 2.02 2.27 1v8oG1 PRO 74 HG2 -0.04 -0.02 0.09 -0.04 2.03 2.01 1v8oG1 PRO 74 HG3 0.08 0.11 0.07 -0.04 2.03 2.25 1v8oG1 PRO 74 HD2 -0.00 0.02 0.16 -0.04 3.68 3.82 1v8oG1 PRO 74 HD3 0.02 0.07 0.24 -0.04 3.65 3.94 1v8oG1 PRO 75 HA -0.01 0.11 0.55 -0.51 4.44 4.58 1v8oG1 PRO 75 HB2 -0.11 -0.25 0.13 -0.04 2.28 2.01 1v8oG1 PRO 75 HB3 -0.03 0.07 0.13 -0.04 2.02 2.15 1v8oG1 PRO 75 HG2 0.01 0.08 0.09 -0.04 2.03 2.17 1v8oG1 PRO 75 HG3 0.02 0.13 0.06 -0.04 2.03 2.20 1v8oG1 PRO 75 HD2 -0.31 0.05 0.19 -0.04 3.68 3.57 1v8oG1 PRO 75 HD3 0.10 0.21 0.19 -0.04 3.65 4.11 1v8oG1 LEU 76 H 0.02 0.20 0.17 -0.55 8.37 8.22 1v8oG1 LEU 76 HA 0.30 0.04 0.31 -0.75 4.35 4.25 1v8oG1 LEU 76 HB2 0.04 0.03 0.13 -0.04 1.64 1.81 1v8oG1 LEU 76 HB3 0.01 -0.04 0.10 -0.04 1.64 1.67 1v8oG1 LEU 76 HG -0.10 -0.02 0.03 -0.04 1.64 1.50 1v8oG1 LEU 76 HD13 -0.11 0.00 0.00 -0.04 0.93 0.78 1v8oG1 LEU 76 HD23 -0.04 0.02 -0.26 -0.04 0.89 0.57 1v8oG1 ASP 77 H -0.02 -0.03 -0.37 -0.55 8.40 7.44 1v8oG1 ASP 77 HA -0.01 0.07 0.30 -0.75 4.63 4.23 1v8oG1 ASP 77 HB2 -0.03 -0.06 0.07 -0.04 2.71 2.65 1v8oG1 ASP 77 HB3 -0.05 -0.16 0.12 -0.04 2.70 2.57 1v8oG1 GLU 78 H -0.15 0.02 -0.05 -0.55 8.60 7.89 1v8oG1 GLU 78 HA -0.10 0.06 0.36 -0.75 4.29 3.86 1v8oG1 GLU 78 HB2 -0.81 0.02 0.09 -0.04 2.09 1.35 1v8oG1 GLU 78 HB3 -0.44 0.02 -0.01 -0.04 1.99 1.52 1v8oG1 GLU 78 HG2 -0.09 -0.10 0.09 -0.04 2.34 2.21 1v8oG1 GLU 78 HG3 0.04 0.04 0.05 -0.04 2.34 2.43 1v8oG1 VAL 79 H -0.32 0.41 -0.30 -0.55 8.24 7.48 1v8oG1 VAL 79 HA -0.26 0.03 0.23 -0.75 4.13 3.37 1v8oG1 VAL 79 HB -0.27 0.12 0.02 -0.04 2.12 1.95 1v8oG1 VAL 79 HG13 -0.78 -0.01 -0.17 -0.04 0.97 -0.03 1v8oG1 VAL 79 HG23 -0.37 0.05 -0.08 -0.04 0.95 0.51 1v8oG1 ARG 81 HA 0.01 -0.09 0.37 -0.75 4.34 3.87 1v8oG1 ARG 81 HB2 -0.00 0.01 0.12 -0.04 1.90 1.99 1v8oG1 ARG 81 HB3 0.00 0.10 0.07 -0.04 1.80 1.93 1v8oG1 ARG 81 HG2 0.02 -0.03 -0.13 -0.04 1.67 1.49 1v8oG1 ARG 81 HG3 0.01 -0.04 0.04 -0.04 1.67 1.64 1v8oG1 ARG 81 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1v8oG1 ARG 81 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 1v8oG1 VAL 82 H -0.00 0.54 -0.42 -0.55 8.24 7.81 1v8oG1 VAL 82 HA 0.03 -0.01 0.39 -0.75 4.13 3.79 1v8oG1 VAL 82 HB 0.00 0.06 0.20 -0.04 2.12 2.34 1v8oG1 VAL 82 HG13 0.04 -0.03 -0.08 -0.04 0.97 0.86 1v8oG1 VAL 82 HG23 0.13 0.07 0.03 -0.04 0.95 1.13 1v8oG1 ALA 83 H -0.01 0.84 0.17 -0.55 8.40 8.85 1v8oG1 ALA 83 HA 0.01 -0.13 0.25 -0.75 4.34 3.72 1v8oG1 ALA 83 HB3 0.05 -0.01 -0.13 -0.04 1.41 1.27 1v8oG1 VAL 84 H 0.03 0.16 -0.25 -0.55 8.24 7.63 1v8oG1 VAL 84 HA 0.02 -0.02 0.35 -0.75 4.13 3.73 1v8oG1 VAL 84 HB 0.01 0.12 0.16 -0.04 2.12 2.37 1v8oG1 VAL 84 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1v8oG1 VAL 84 HG23 0.02 -0.02 0.01 -0.04 0.95 0.92 1v8oG1 GLU 85 H 0.02 0.86 0.04 -0.55 8.60 8.97 1v8oG1 GLU 85 HA 0.01 0.00 0.46 -0.75 4.29 4.01 1v8oG1 GLU 85 HB2 0.02 0.06 0.11 -0.04 2.09 2.24 1v8oG1 GLU 85 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.91 1v8oG1 GLU 85 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1v8oG1 GLU 85 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1v8oG1 ARG 86 H 0.02 0.92 0.07 -0.55 8.46 8.91 1v8oG1 ARG 86 HA 0.01 0.15 0.77 -0.75 4.34 4.52 1v8oG1 ARG 86 HB2 0.02 -0.05 -0.00 -0.04 1.90 1.83 1v8oG1 ARG 86 HB3 0.02 -0.04 0.13 -0.04 1.80 1.87 1v8oG1 ARG 86 HG2 0.02 -0.01 -0.07 -0.04 1.67 1.57 1v8oG1 ARG 86 HG3 0.02 0.04 0.09 -0.04 1.67 1.78 1v8oG1 ARG 86 HD2 0.03 -0.08 0.02 -0.04 3.22 3.14 1v8oG1 ARG 86 HD3 0.02 0.09 0.07 -0.04 3.22 3.36 1v8oG1 GLY 87 H 0.01 0.38 -0.36 -0.55 8.43 7.91 1v8oG1 GLY 87 HA2 0.01 0.03 0.32 -0.51 4.01 3.87 1v8oG1 GLY 87 HA3 0.01 -0.00 0.43 -0.51 4.01 3.94 1v8oG1 LEU 88 H 0.02 0.54 0.09 -0.55 8.37 8.47 1v8oG1 LEU 88 HA 0.03 0.14 0.84 -0.75 4.35 4.60 1v8oG1 LEU 88 HB2 0.02 0.03 -0.07 -0.04 1.64 1.57 1v8oG1 LEU 88 HB3 0.03 -0.26 0.03 -0.04 1.64 1.40 1v8oG1 LEU 88 HG 0.02 0.21 -0.46 -0.04 1.64 1.38 1v8oG1 LEU 88 HD13 0.03 0.00 -0.22 -0.04 0.93 0.70 1v8oG1 LEU 88 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 1v8oG1 THR 89 H 0.04 0.00 0.14 -0.55 8.28 7.92 1v8oG1 THR 89 HA 0.02 0.27 0.62 -0.75 4.39 4.55 1v8oG1 THR 89 HB 0.00 -0.01 0.17 -0.04 4.32 4.44 1v8oG1 THR 89 HG23 0.05 0.06 0.03 -0.04 1.22 1.32 1v8oG1 PHE 90 H 0.02 0.22 0.15 -0.55 8.34 8.17 1v8oG1 PHE 90 HA -0.07 0.18 0.35 -0.75 4.62 4.33 1v8oG1 PHE 90 HB2 -0.18 0.08 0.12 -0.04 3.15 3.13 1v8oG1 PHE 90 HB3 -0.39 -0.04 0.07 -0.04 3.06 2.66 1v8oG1 PHE 90 HD2 -0.11 -0.01 -0.08 -0.04 7.28 7.04 1v8oG1 PHE 90 HE2 -0.06 0.11 -0.00 -0.04 7.38 7.39 1v8oG1 PHE 90 HZ -0.07 -0.02 0.01 -0.04 7.32 7.19 1v8oG1 TYR 91 H -0.11 0.08 -0.13 -0.55 8.29 7.58 1v8oG1 TYR 91 HA -0.03 0.14 0.40 -0.75 4.56 4.32 1v8oG1 TYR 91 HB2 0.09 -0.05 0.08 -0.04 3.06 3.14 1v8oG1 TYR 91 HB3 0.12 -0.00 0.00 -0.04 2.98 3.06 1v8oG1 TYR 91 HD2 0.08 0.00 0.00 -0.04 7.15 7.20 1v8oG1 TYR 91 HE2 0.06 0.06 -0.01 -0.04 6.85 6.92 1v8oG1 ASP 92 H 0.16 0.06 -0.18 -0.55 8.40 7.89 1v8oG1 ASP 92 HA 0.28 0.03 0.49 -0.75 4.63 4.67 1v8oG1 ASP 92 HB2 0.08 -0.05 0.13 -0.04 2.71 2.83 1v8oG1 ASP 92 HB3 0.08 0.11 -0.02 -0.04 2.70 2.82 1v8oG1 ALA 93 H -0.01 0.62 -0.21 -0.55 8.40 8.26 1v8oG1 ALA 93 HA 0.01 0.07 0.32 -0.75 4.34 3.98 1v8oG1 ALA 93 HB3 -0.10 0.03 0.03 -0.04 1.41 1.34 1v8oG1 SER 94 H -0.12 0.21 -0.85 -0.55 8.46 7.16 1v8oG1 SER 94 HA -0.20 0.09 0.53 -0.75 4.49 4.15 1v8oG1 SER 94 HB2 -0.28 0.22 0.21 -0.04 3.95 4.05 1v8oG1 SER 94 HB3 -0.28 -0.09 0.03 -0.04 3.93 3.55 1v8oG1 TYR 95 H 0.08 0.28 -0.01 -0.55 8.29 8.09 1v8oG1 TYR 95 HA 0.01 0.06 0.45 -0.75 4.56 4.32 1v8oG1 TYR 95 HB2 0.00 0.08 0.14 -0.04 3.06 3.24 1v8oG1 TYR 95 HB3 -0.00 0.03 -0.05 -0.04 2.98 2.92 1v8oG1 TYR 95 HD2 0.00 0.10 -0.02 -0.04 7.15 7.20 1v8oG1 TYR 95 HE2 -0.02 0.02 0.00 -0.04 6.85 6.81 1v8oG1 ALA 96 H 0.12 0.46 -0.12 -0.55 8.40 8.31 1v8oG1 ALA 96 HA 0.05 0.05 0.33 -0.75 4.34 4.03 1v8oG1 ALA 96 HB3 0.05 0.02 0.01 -0.04 1.41 1.46 1v8oG1 TYR 97 H 0.12 0.37 -0.40 -0.55 8.29 7.83 1v8oG1 TYR 97 HA -0.02 0.06 0.41 -0.75 4.56 4.25 1v8oG1 TYR 97 HB2 -0.07 0.07 0.10 -0.04 3.06 3.13 1v8oG1 TYR 97 HB3 -0.08 0.02 0.17 -0.04 2.98 3.04 1v8oG1 TYR 97 HD2 -0.03 0.02 -0.10 -0.04 7.15 6.99 1v8oG1 TYR 97 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 1v8oG1 VAL 98 H 0.09 0.48 -0.05 -0.55 8.24 8.21 1v8oG1 VAL 98 HA -0.12 0.03 0.35 -0.75 4.13 3.64 1v8oG1 VAL 98 HB 0.02 -0.04 0.07 -0.04 2.12 2.14 1v8oG1 VAL 98 HG13 0.01 0.00 -0.21 -0.04 0.97 0.73 1v8oG1 VAL 98 HG23 0.06 0.04 0.05 -0.04 0.95 1.06 1v8oG1 ALA 99 H 0.02 0.55 -0.18 -0.55 8.40 8.24 1v8oG1 ALA 99 HA -0.01 -0.05 0.15 -0.75 4.34 3.67 1v8oG1 ALA 99 HB3 0.02 0.01 -0.03 -0.04 1.41 1.37 1v8oG1 GLU 100 H -0.09 0.35 -0.33 -0.55 8.60 7.98 1v8oG1 GLU 100 HA -0.07 0.15 0.70 -0.75 4.29 4.31 1v8oG1 GLU 100 HB2 -0.11 0.10 0.23 -0.04 2.09 2.27 1v8oG1 GLU 100 HB3 -0.09 -0.05 0.04 -0.04 1.99 1.86 1v8oG1 GLU 100 HG2 -0.04 0.01 0.08 -0.04 2.34 2.35 1v8oG1 GLU 100 HG3 -0.03 0.01 0.02 -0.04 2.34 2.30 1v8oG1 SER 101 H -0.37 0.56 0.15 -0.55 8.46 8.26 1v8oG1 SER 101 HA -0.18 -0.01 0.37 -0.75 4.49 3.92 1v8oG1 SER 101 HB2 -0.26 -0.06 0.08 -0.04 3.95 3.67 1v8oG1 SER 101 HB3 -0.75 -0.06 0.14 -0.04 3.93 3.21 1v8oG1 SER 102 H -0.13 0.51 -0.59 -0.55 8.46 7.71 1v8oG1 SER 102 HA -0.06 0.10 0.71 -0.75 4.49 4.49 1v8oG1 SER 102 HB2 -0.05 0.08 -0.13 -0.04 3.95 3.82 1v8oG1 SER 102 HB3 -0.03 -0.02 -0.00 -0.04 3.93 3.83 1v8oG1 GLY 103 H -0.08 0.70 -0.21 -0.55 8.43 8.30 1v8oG1 GLY 103 HA2 -0.06 -0.01 0.37 -0.51 4.01 3.80 1v8oG1 GLY 103 HA3 -0.05 -0.04 0.42 -0.51 4.01 3.83 1v8oG1 LEU 104 H -0.06 0.74 0.05 -0.55 8.37 8.56 1v8oG1 LEU 104 HA -0.10 0.29 0.87 -0.75 4.35 4.66 1v8oG1 LEU 104 HB2 -0.03 -0.11 -0.13 -0.04 1.64 1.33 1v8oG1 LEU 104 HB3 -0.03 -0.13 -0.26 -0.04 1.64 1.18 1v8oG1 LEU 104 HG -0.04 0.24 -0.49 -0.04 1.64 1.31 1v8oG1 LEU 104 HD13 -0.00 -0.05 -0.31 -0.04 0.93 0.52 1v8oG1 LEU 104 HD23 -0.05 0.01 -0.51 -0.04 0.89 0.30 1v8oG1 VAL 105 H -0.17 0.72 0.35 -0.55 8.24 8.59 1v8oG1 VAL 105 HA -0.02 0.15 0.64 -0.75 4.13 4.14 1v8oG1 VAL 105 HB -0.21 -0.02 0.15 -0.04 2.12 1.99 1v8oG1 VAL 105 HG13 0.14 0.06 -0.19 -0.04 0.97 0.95 1v8oG1 VAL 105 HG23 -0.13 0.02 -0.00 -0.04 0.95 0.81 1v8oG1 LEU 106 H 0.02 0.23 -0.03 -0.55 8.37 8.04 1v8oG1 LEU 106 HA 0.04 0.15 0.64 -0.75 4.35 4.43 1v8oG1 LEU 106 HB2 0.02 0.11 -0.01 -0.04 1.64 1.72 1v8oG1 LEU 106 HB3 0.01 -0.06 0.01 -0.04 1.64 1.57 1v8oG1 LEU 106 HG 0.07 0.03 -0.14 -0.04 1.64 1.56 1v8oG1 LEU 106 HD13 0.03 -0.02 -0.24 -0.04 0.93 0.66 1v8oG1 LEU 106 HD23 -0.07 -0.03 -0.27 -0.04 0.89 0.47 1v8oG1 VAL 107 H 0.01 0.78 0.41 -0.55 8.24 8.89 1v8oG1 VAL 107 HA -0.00 0.36 0.93 -0.75 4.13 4.66 1v8oG1 VAL 107 HB -0.06 -0.11 0.13 -0.04 2.12 2.04 1v8oG1 VAL 107 HG13 -0.08 -0.02 -0.27 -0.04 0.97 0.55 1v8oG1 VAL 107 HG23 0.01 0.06 -0.15 -0.04 0.95 0.84 1v8oG1 THR 108 H -0.04 0.75 0.33 -0.55 8.28 8.77 1v8oG1 THR 108 HA -0.11 -0.07 0.71 -0.75 4.39 4.16 1v8oG1 THR 108 HB -0.13 0.09 -0.21 -0.04 4.32 4.03 1v8oG1 THR 108 HG23 -0.03 0.07 -0.27 -0.04 1.22 0.95 1v8oG1 GLN 109 H -0.07 -0.03 0.12 -0.55 8.47 7.94 1v8oG1 GLN 109 HA -0.02 0.20 0.78 -0.75 4.36 4.56 1v8oG1 GLN 109 HB2 -0.02 -0.05 -0.16 -0.04 2.15 1.88 1v8oG1 GLN 109 HB3 -0.02 0.01 -0.05 -0.04 2.02 1.92 1v8oG1 GLN 109 HG2 0.01 0.09 0.01 -0.04 2.40 2.47 1v8oG1 GLN 109 HG3 0.00 0.04 0.10 -0.04 2.39 2.49 1v8oG1 GLN 109 HE21 0.04 -0.04 0.02 -0.04 6.97 6.95 1v8oG1 GLN 109 HE22 0.04 0.10 0.03 -0.04 7.69 7.81 1v8oG1 ASP 110 H -0.05 -0.11 0.03 -0.55 8.40 7.73 1v8oG1 ASP 110 HA -0.01 0.12 0.48 -0.75 4.63 4.47 1v8oG1 ASP 110 HB2 -0.03 -0.01 0.15 -0.04 2.71 2.77 1v8oG1 ASP 110 HB3 -0.02 -0.02 0.12 -0.04 2.70 2.73 1v8oG1 ARG 111 H -0.00 0.19 0.24 -0.55 8.46 8.34 1v8oG1 ARG 111 HA -0.00 0.15 0.40 -0.75 4.34 4.13 1v8oG1 ARG 111 HB2 0.00 -0.04 0.13 -0.04 1.90 1.96 1v8oG1 ARG 111 HB3 0.00 0.08 0.04 -0.04 1.80 1.88 1v8oG1 ARG 111 HG2 0.00 0.00 0.15 -0.04 1.67 1.78 1v8oG1 ARG 111 HG3 0.00 0.04 0.06 -0.04 1.67 1.74 1v8oG1 ARG 111 HD2 0.00 0.04 0.02 -0.04 3.22 3.24 1v8oG1 ARG 111 HD3 0.00 -0.02 0.01 -0.04 3.22 3.18 1v8oG1 GLU 112 H 0.00 0.03 -0.10 -0.55 8.60 7.99 1v8oG1 GLU 112 HA 0.01 0.19 0.46 -0.75 4.29 4.19 1v8oG1 GLU 112 HB2 0.01 -0.00 0.09 -0.04 2.09 2.15 1v8oG1 GLU 112 HB3 0.01 -0.08 0.02 -0.04 1.99 1.90 1v8oG1 GLU 112 HG2 0.01 0.04 -0.05 -0.04 2.34 2.30 1v8oG1 GLU 112 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 1v8oG1 LEU 113 H 0.00 -0.04 -0.32 -0.55 8.37 7.47 1v8oG1 LEU 113 HA 0.02 0.14 0.33 -0.75 4.35 4.08 1v8oG1 LEU 113 HB2 -0.01 -0.11 0.04 -0.04 1.64 1.51 1v8oG1 LEU 113 HB3 -0.01 0.09 -0.19 -0.04 1.64 1.49 1v8oG1 LEU 113 HG 0.03 -0.08 -0.01 -0.04 1.64 1.53 1v8oG1 LEU 113 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 1v8oG1 LEU 113 HD23 0.05 0.05 -0.09 -0.04 0.89 0.86 1v8oG1 LEU 114 H -0.00 0.34 -0.30 -0.55 8.37 7.86 1v8oG1 LEU 114 HA -0.00 0.03 0.27 -0.75 4.35 3.90 1v8oG1 LEU 114 HB2 -0.00 0.03 0.05 -0.04 1.64 1.68 1v8oG1 LEU 114 HB3 0.00 0.05 -0.15 -0.04 1.64 1.50 1v8oG1 LEU 114 HG -0.01 -0.08 -0.22 -0.04 1.64 1.29 1v8oG1 LEU 114 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.67 1v8oG1 LEU 114 HD23 -0.00 -0.04 -0.40 -0.04 0.89 0.40 1v8oG1 ALA 115 H 0.00 0.23 -0.38 -0.55 8.40 7.71 1v8oG1 ALA 115 HA 0.00 0.09 0.49 -0.75 4.34 4.17 1v8oG1 ALA 115 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 1v8oG1 LYS 116 H 0.01 0.44 -0.10 -0.55 8.42 8.21 1v8oG1 LYS 116 HA 0.01 0.13 0.61 -0.75 4.32 4.32 1v8oG1 LYS 116 HB2 0.02 -0.07 0.05 -0.04 1.87 1.83 1v8oG1 LYS 116 HB3 0.02 -0.03 0.15 -0.04 1.79 1.89 1v8oG1 LYS 116 HG2 0.01 0.01 -0.00 -0.04 1.46 1.44 1v8oG1 LYS 116 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1v8oG1 LYS 116 HD2 0.02 -0.18 -0.08 -0.04 1.69 1.40 1v8oG1 LYS 116 HD3 0.02 0.19 0.00 -0.04 1.68 1.84 1v8oG1 LYS 116 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 1v8oG1 LYS 116 HE3 0.01 -0.14 0.02 -0.04 2.99 2.84 1v8oG1 THR 117 H 0.01 0.34 -0.61 -0.55 8.28 7.47 1v8oG1 THR 117 HA 0.01 0.14 0.99 -0.75 4.39 4.77 1v8oG1 THR 117 HB 0.01 0.04 0.04 -0.04 4.32 4.37 1v8oG1 THR 117 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.03 1v8oG1 LYS 118 H -0.00 0.15 0.08 -0.55 8.42 8.09 1v8oG1 LYS 118 HA -0.00 0.06 0.51 -0.75 4.32 4.14 1v8oG1 LYS 118 HB2 -0.00 0.00 0.11 -0.04 1.87 1.93 1v8oG1 LYS 118 HB3 -0.01 0.02 0.15 -0.04 1.79 1.91 1v8oG1 LYS 118 HG2 -0.01 0.04 -0.13 -0.04 1.46 1.32 1v8oG1 LYS 118 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 1v8oG1 LYS 118 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1v8oG1 LYS 118 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1v8oG1 LYS 118 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1v8oG1 LYS 118 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1v8oG1 GLY 119 H -0.00 0.18 0.26 -0.55 8.43 8.32 1v8oG1 GLY 119 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 1v8oG1 GLY 119 HA3 -0.01 0.17 0.61 -0.51 4.01 4.28 1v8oG1 ALA 120 H 0.01 0.33 -0.25 -0.55 8.40 7.94 1v8oG1 ALA 120 HA 0.02 0.12 0.49 -0.75 4.34 4.22 1v8oG1 ALA 120 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 1v8oG1 ILE 121 H 0.02 0.62 0.45 -0.55 8.25 8.79 1v8oG1 ILE 121 HA 0.01 0.12 0.71 -0.75 4.18 4.26 1v8oG1 ILE 121 HB 0.01 -0.15 0.13 -0.04 1.89 1.84 1v8oG1 ILE 121 HG12 0.08 0.09 -0.08 -0.04 1.49 1.54 1v8oG1 ILE 121 HG13 0.00 -0.05 -0.34 -0.04 1.21 0.78 1v8oG1 ILE 121 HG23 0.04 0.08 -0.17 -0.04 0.93 0.84 1v8oG1 ILE 121 HD13 0.05 -0.01 -0.17 -0.04 0.88 0.71 1v8oG1 ASP 122 H -0.00 0.10 0.17 -0.55 8.40 8.11 1v8oG1 ASP 122 HA -0.02 0.38 1.00 -0.75 4.63 5.23 1v8oG1 ASP 122 HB2 -0.01 -0.13 0.22 -0.04 2.71 2.76 1v8oG1 ASP 122 HB3 -0.01 0.13 0.10 -0.04 2.70 2.89 1v8oG1 VAL 123 H -0.01 0.18 0.08 -0.55 8.24 7.94 1v8oG1 VAL 123 HA -0.05 0.13 0.32 -0.75 4.13 3.79 1v8oG1 VAL 123 HB 0.03 0.02 0.04 -0.04 2.12 2.17 1v8oG1 VAL 123 HG13 0.05 0.03 -0.15 -0.04 0.97 0.86 1v8oG1 VAL 123 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 1v8oG1 GLU 124 H -0.00 0.08 -0.11 -0.55 8.60 8.02 1v8oG1 GLU 124 HA -0.02 0.14 0.40 -0.75 4.29 4.05 1v8oG1 GLU 124 HB2 0.00 -0.00 0.08 -0.04 2.09 2.13 1v8oG1 GLU 124 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 1v8oG1 GLU 124 HG2 -0.02 0.03 -0.11 -0.04 2.34 2.21 1v8oG1 GLU 124 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 1v8oG1 THR 125 H -0.02 0.02 -0.35 -0.55 8.28 7.39 1v8oG1 THR 125 HA -0.02 0.10 0.41 -0.75 4.39 4.12 1v8oG1 THR 125 HB -0.01 0.13 0.09 -0.04 4.32 4.48 1v8oG1 THR 125 HG23 0.00 0.03 -0.07 -0.04 1.22 1.15 1v8oG1 LEU 126 H -0.06 0.37 -0.14 -0.55 8.37 7.99 1v8oG1 LEU 126 HA -0.17 0.08 0.36 -0.75 4.35 3.86 1v8oG1 LEU 126 HB2 -0.19 -0.00 0.00 -0.04 1.64 1.41 1v8oG1 LEU 126 HB3 -0.13 0.05 0.09 -0.04 1.64 1.61 1v8oG1 LEU 126 HG -0.24 0.04 -0.28 -0.04 1.64 1.13 1v8oG1 LEU 126 HD13 -0.86 0.01 -0.03 -0.04 0.93 0.01 1v8oG1 LEU 126 HD23 -0.25 -0.02 -0.10 -0.04 0.89 0.48 1v8oG1 LEU 127 H -0.06 0.41 -0.29 -0.55 8.37 7.89 1v8oG1 LEU 127 HA -0.04 0.08 0.35 -0.75 4.35 3.99 1v8oG1 LEU 127 HB2 -0.06 0.09 0.13 -0.04 1.64 1.75 1v8oG1 LEU 127 HB3 -0.07 -0.01 -0.01 -0.04 1.64 1.51 1v8oG1 LEU 127 HG -0.00 0.16 0.02 -0.04 1.64 1.78 1v8oG1 LEU 127 HD13 -0.26 -0.03 -0.04 -0.04 0.93 0.57 1v8oG1 LEU 127 HD23 0.13 -0.00 -0.07 -0.04 0.89 0.91 1v8oG1 VAL 128 H -0.05 0.36 -0.18 -0.55 8.24 7.82 1v8oG1 VAL 128 HA -0.03 0.07 0.49 -0.75 4.13 3.90 1v8oG1 VAL 128 HB -0.02 -0.02 0.06 -0.04 2.12 2.10 1v8oG1 VAL 128 HG13 -0.03 0.08 0.07 -0.04 0.97 1.05 1v8oG1 VAL 128 HG23 -0.02 0.08 -0.04 -0.04 0.95 0.92 1v8oG1 ARG 129 H -0.06 0.43 -0.20 -0.55 8.46 8.08 1v8oG1 ARG 129 HA -0.02 0.03 0.46 -0.75 4.34 4.05 1v8oG1 ARG 129 HB2 -0.09 0.13 0.21 -0.04 1.90 2.12 1v8oG1 ARG 129 HB3 -0.01 0.01 -0.04 -0.04 1.80 1.72 1v8oG1 ARG 129 HG2 0.03 -0.02 0.02 -0.04 1.67 1.66 1v8oG1 ARG 129 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 1v8oG1 ARG 129 HD2 0.02 -0.07 -0.12 -0.04 3.22 3.01 1v8oG1 ARG 129 HD3 0.18 0.04 -0.03 -0.04 3.22 3.36 1v8oG1 LEU 130 H -0.13 0.53 -0.08 -0.55 8.37 8.14 1v8oG1 LEU 130 HA -0.41 0.05 0.45 -0.75 4.35 3.69 1v8oG1 LEU 130 HB2 -0.13 0.04 0.08 -0.04 1.64 1.59 1v8oG1 LEU 130 HB3 -0.45 0.08 0.05 -0.04 1.64 1.28 1v8oG1 LEU 130 HG -0.26 0.09 0.05 -0.04 1.64 1.47 1v8oG1 LEU 130 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 1v8oG1 LEU 130 HD23 -0.40 -0.00 0.00 -0.04 0.89 0.45 1v8oG1 ALA 131 H -0.06 0.28 -0.37 -0.55 8.40 7.71 1v8oG1 ALA 131 HA 0.03 0.07 0.39 -0.75 4.34 4.07 1v8oG1 ALA 131 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 1v8oG1 ALA 132 H -0.03 0.28 -0.52 -0.55 8.40 7.58 1v8oG1 ALA 132 HA 0.01 -0.02 0.44 -0.75 4.34 4.02 1v8oG1 ALA 132 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1v8oG1 GLN 133 H -0.02 0.28 -0.23 -0.55 8.47 7.95 1v8oG1 GLN 133 HA 0.06 0.06 0.30 -0.75 4.36 4.02 1v8oG1 GLN 133 HB2 0.07 0.08 0.11 -0.04 2.15 2.37 1v8oG1 GLN 133 HB3 0.14 -0.04 0.06 -0.04 2.02 2.14 1v8oG1 GLN 133 HG2 0.03 -0.06 -0.02 -0.04 2.40 2.31 1v8oG1 GLN 133 HG3 -0.01 0.15 0.09 -0.04 2.39 2.58 1v8oG1 GLN 133 HE21 0.03 -0.06 -0.11 -0.04 6.97 6.79 1v8oG1 GLN 133 HE22 -0.06 0.25 -0.34 -0.04 7.69 7.50