============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 30 1.000 12.577 28.038 23.819 -99.200 -91.000 TRP 33 1.040 10.158 27.968 12.505 -99.200 -91.000 TRP6 33 1.020 8.654 29.629 11.749 -99.200 -91.000 PHE 51 1.000 8.180 18.892 30.289 -99.200 -91.000 TYR 59 0.840 11.124 2.240 20.743 -99.200 -91.000 HIS 75 0.900 7.320 13.116 21.212 -99.200 -91.000 PHE 77 1.000 7.649 11.131 15.594 -99.200 -91.000 TRP 83 1.040 -1.112 15.436 15.920 -99.200 -91.000 TRP6 83 1.020 1.168 16.056 15.767 -99.200 -91.000 HIS 94 0.900 3.532 8.691 2.357 -99.200 -91.000 TRP 105 1.040 1.786 15.710 3.940 -99.200 -91.000 TRP6 105 1.020 1.088 15.315 6.164 -99.200 -91.000 PHE 120 1.000 16.312 16.285 28.446 -99.200 -91.000 HIS 128 0.900 -1.395 22.064 23.219 -99.200 -91.000 PHE 130 1.000 8.824 19.923 20.350 -99.200 -91.000 HIS 138 0.900 0.771 16.369 20.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mi8A1 SER -2 HA 0.03 -0.01 0.16 -0.75 4.49 3.92 1mi8A1 SER -2 HB2 -0.02 -0.00 0.06 -0.04 3.95 3.95 1mi8A1 SER -2 HB3 -0.06 -0.01 0.05 -0.04 3.93 3.87 1mi8A1 GLY -1 H -0.10 0.13 -0.05 -0.55 8.43 7.86 1mi8A1 GLY -1 HA2 0.08 0.09 0.59 -0.51 4.01 4.26 1mi8A1 GLY -1 HA3 0.02 -0.11 0.33 -0.51 4.01 3.75 1mi8A1 ALA 1 H 0.59 0.12 0.18 -0.55 8.40 8.74 1mi8A1 ALA 1 HA 0.18 0.19 0.24 -0.75 4.34 4.20 1mi8A1 ALA 1 HB3 0.10 0.04 -0.10 -0.04 1.41 1.41 1mi8A1 ILE 2 H 0.07 0.80 0.40 -0.55 8.25 8.97 1mi8A1 ILE 2 HA 0.00 0.09 1.19 -0.75 4.18 4.71 1mi8A1 ILE 2 HB -0.01 0.08 0.22 -0.04 1.89 2.13 1mi8A1 ILE 2 HG12 0.07 0.14 0.11 -0.04 1.49 1.77 1mi8A1 ILE 2 HG13 0.08 -0.00 -0.18 -0.04 1.21 1.06 1mi8A1 ILE 2 HG23 -0.54 -0.01 -0.13 -0.04 0.93 0.21 1mi8A1 ILE 2 HD13 0.13 -0.02 -0.08 -0.04 0.88 0.86 1mi8A1 SER 3 H 0.07 0.53 0.26 -0.55 8.46 8.76 1mi8A1 SER 3 HA 0.14 0.22 0.54 -0.75 4.49 4.64 1mi8A1 SER 3 HB2 0.07 0.08 0.08 -0.04 3.95 4.13 1mi8A1 SER 3 HB3 0.06 0.05 0.21 -0.04 3.93 4.21 1mi8A1 GLY 4 H 0.22 0.34 0.25 -0.55 8.43 8.68 1mi8A1 GLY 4 HA2 -0.35 0.08 0.40 -0.51 4.01 3.63 1mi8A1 GLY 4 HA3 -0.15 0.07 0.35 -0.51 4.01 3.78 1mi8A1 ASP 5 H 0.02 0.03 -0.38 -0.55 8.40 7.52 1mi8A1 ASP 5 HA -0.03 0.07 0.41 -0.75 4.63 4.32 1mi8A1 ASP 5 HB2 0.01 -0.00 -0.07 -0.04 2.71 2.61 1mi8A1 ASP 5 HB3 0.00 0.06 0.03 -0.04 2.70 2.75 1mi8A1 SER 6 H 0.00 0.41 -0.32 -0.55 8.46 8.00 1mi8A1 SER 6 HA 0.03 0.02 0.41 -0.75 4.49 4.19 1mi8A1 SER 6 HB2 0.04 -0.01 0.03 -0.04 3.95 3.98 1mi8A1 SER 6 HB3 0.06 0.00 -0.03 -0.04 3.93 3.92 1mi8A1 LEU 7 H 0.03 0.13 0.21 -0.55 8.37 8.20 1mi8A1 LEU 7 HA 0.00 0.14 0.53 -0.75 4.35 4.26 1mi8A1 LEU 7 HB2 0.03 -0.03 0.20 -0.04 1.64 1.79 1mi8A1 LEU 7 HB3 0.03 0.01 -0.10 -0.04 1.64 1.54 1mi8A1 LEU 7 HG 0.00 0.01 -0.21 -0.04 1.64 1.40 1mi8A1 LEU 7 HD13 -0.01 0.06 -0.17 -0.04 0.93 0.77 1mi8A1 LEU 7 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1mi8A1 ILE 8 H 0.01 0.65 0.19 -0.55 8.25 8.55 1mi8A1 ILE 8 HA 0.15 0.18 0.80 -0.75 4.18 4.56 1mi8A1 ILE 8 HB 0.00 0.05 0.07 -0.04 1.89 1.98 1mi8A1 ILE 8 HG12 0.01 0.03 -0.04 -0.04 1.49 1.45 1mi8A1 ILE 8 HG13 -0.01 -0.00 -0.08 -0.04 1.21 1.07 1mi8A1 ILE 8 HG23 0.15 0.03 -0.17 -0.04 0.93 0.89 1mi8A1 ILE 8 HD13 0.27 -0.02 -0.25 -0.04 0.88 0.85 1mi8A1 SER 9 H 0.18 0.40 0.28 -0.55 8.46 8.77 1mi8A1 SER 9 HA 0.12 0.18 0.54 -0.75 4.49 4.58 1mi8A1 SER 9 HB2 0.27 -0.03 0.19 -0.04 3.95 4.34 1mi8A1 SER 9 HB3 0.42 -0.00 -0.11 -0.04 3.93 4.20 1mi8A1 LEU 10 H 0.08 0.85 0.34 -0.55 8.37 9.08 1mi8A1 LEU 10 HA 0.03 0.24 0.78 -0.75 4.35 4.64 1mi8A1 LEU 10 HB2 0.01 -0.10 0.21 -0.04 1.64 1.72 1mi8A1 LEU 10 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 1mi8A1 LEU 10 HG -0.02 0.17 -0.09 -0.04 1.64 1.66 1mi8A1 LEU 10 HD13 -0.11 -0.02 -0.14 -0.04 0.93 0.61 1mi8A1 LEU 10 HD23 -0.09 0.01 -0.11 -0.04 0.89 0.66 1mi8A1 ALA 11 H -0.28 0.44 0.04 -0.55 8.40 8.06 1mi8A1 ALA 11 HA -0.38 0.09 0.21 -0.75 4.34 3.51 1mi8A1 ALA 11 HB3 -1.25 -0.00 -0.19 -0.04 1.41 -0.07 1mi8A1 SER 12 H -0.12 0.09 -0.12 -0.55 8.46 7.76 1mi8A1 SER 12 HA -0.05 0.19 0.52 -0.75 4.49 4.40 1mi8A1 SER 12 HB2 -0.02 0.06 0.10 -0.04 3.95 4.04 1mi8A1 SER 12 HB3 -0.06 -0.01 0.08 -0.04 3.93 3.90 1mi8A1 THR 13 H 0.01 0.11 -0.37 -0.55 8.28 7.49 1mi8A1 THR 13 HA 0.03 0.32 1.14 -0.75 4.39 5.12 1mi8A1 THR 13 HB 0.01 0.05 -0.01 -0.04 4.32 4.33 1mi8A1 THR 13 HG23 -0.01 -0.00 -0.21 -0.04 1.22 0.96 1mi8A1 GLY 14 H 0.09 0.61 0.27 -0.55 8.43 8.85 1mi8A1 GLY 14 HA2 0.17 -0.00 0.30 -0.51 4.01 3.96 1mi8A1 GLY 14 HA3 0.09 0.19 0.79 -0.51 4.01 4.57 1mi8A1 LYS 15 H 0.04 -0.08 -0.01 -0.55 8.42 7.81 1mi8A1 LYS 15 HA 0.02 0.21 0.75 -0.75 4.32 4.55 1mi8A1 LYS 15 HB2 -0.00 -0.08 0.04 -0.04 1.87 1.78 1mi8A1 LYS 15 HB3 -0.01 0.04 -0.09 -0.04 1.79 1.68 1mi8A1 LYS 15 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.39 1mi8A1 LYS 15 HG3 -0.00 0.03 0.04 -0.04 1.46 1.49 1mi8A1 LYS 15 HD2 0.01 0.08 -0.21 -0.04 1.69 1.53 1mi8A1 LYS 15 HD3 0.01 -0.06 -0.13 -0.04 1.68 1.46 1mi8A1 LYS 15 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1mi8A1 LYS 15 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1mi8A1 ARG 16 H 0.00 0.26 0.16 -0.55 8.46 8.33 1mi8A1 ARG 16 HA 0.02 0.42 0.85 -0.75 4.34 4.88 1mi8A1 ARG 16 HB2 0.01 0.00 0.04 -0.04 1.90 1.92 1mi8A1 ARG 16 HB3 0.01 -0.06 -0.21 -0.04 1.80 1.51 1mi8A1 ARG 16 HG2 0.04 -0.03 -0.17 -0.04 1.67 1.47 1mi8A1 ARG 16 HG3 0.06 0.01 -0.41 -0.04 1.67 1.29 1mi8A1 ARG 16 HD2 0.07 0.04 -0.46 -0.04 3.22 2.83 1mi8A1 ARG 16 HD3 0.04 0.03 -0.21 -0.04 3.22 3.04 1mi8A1 VAL 17 H -0.03 0.51 0.21 -0.55 8.24 8.38 1mi8A1 VAL 17 HA -0.05 0.12 0.72 -0.75 4.13 4.16 1mi8A1 VAL 17 HB -0.08 0.01 0.07 -0.04 2.12 2.07 1mi8A1 VAL 17 HG13 -0.09 0.04 -0.33 -0.04 0.97 0.55 1mi8A1 VAL 17 HG23 -0.15 0.06 -0.22 -0.04 0.95 0.59 1mi8A1 SER 18 H -0.06 0.11 0.10 -0.55 8.46 8.07 1mi8A1 SER 18 HA -0.06 0.31 0.38 -0.75 4.49 4.36 1mi8A1 SER 18 HB2 -0.11 0.32 0.19 -0.04 3.95 4.31 1mi8A1 SER 18 HB3 -0.06 0.06 0.11 -0.04 3.93 4.00 1mi8A1 ILE 19 H -0.10 0.59 0.24 -0.55 8.25 8.43 1mi8A1 ILE 19 HA -0.14 0.10 0.42 -0.75 4.18 3.81 1mi8A1 ILE 19 HB -0.04 0.03 0.01 -0.04 1.89 1.85 1mi8A1 ILE 19 HG12 -0.18 -0.04 -0.22 -0.04 1.49 1.01 1mi8A1 ILE 19 HG13 -0.12 0.02 -0.06 -0.04 1.21 1.01 1mi8A1 ILE 19 HG23 -0.20 0.02 -0.04 -0.04 0.93 0.66 1mi8A1 ILE 19 HD13 -0.06 0.02 -0.28 -0.04 0.88 0.52 1mi8A1 LYS 20 H -0.39 0.46 0.00 -0.55 8.42 7.94 1mi8A1 LYS 20 HA -1.08 0.05 0.40 -0.75 4.32 2.94 1mi8A1 LYS 20 HB2 -0.52 -0.10 0.13 -0.04 1.87 1.34 1mi8A1 LYS 20 HB3 -0.24 0.00 0.04 -0.04 1.79 1.56 1mi8A1 LYS 20 HG2 -0.12 0.02 -0.07 -0.04 1.46 1.25 1mi8A1 LYS 20 HG3 -0.03 -0.04 -0.00 -0.04 1.46 1.35 1mi8A1 LYS 20 HD2 -0.05 -0.02 -0.07 -0.04 1.69 1.51 1mi8A1 LYS 20 HD3 -0.07 0.03 -0.16 -0.04 1.68 1.43 1mi8A1 LYS 20 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 1mi8A1 LYS 20 HE3 0.04 0.01 -0.05 -0.04 2.99 2.94 1mi8A1 ASP 21 H -0.18 0.10 -0.34 -0.55 8.40 7.43 1mi8A1 ASP 21 HA -0.09 0.05 0.36 -0.75 4.63 4.19 1mi8A1 ASP 21 HB2 -0.11 0.08 0.02 -0.04 2.71 2.67 1mi8A1 ASP 21 HB3 -0.09 0.02 0.06 -0.04 2.70 2.65 1mi8A1 LEU 22 H -0.17 0.33 -0.83 -0.55 8.37 7.16 1mi8A1 LEU 22 HA -0.16 0.18 0.82 -0.75 4.35 4.44 1mi8A1 LEU 22 HB2 -0.13 0.06 0.03 -0.04 1.64 1.55 1mi8A1 LEU 22 HB3 -0.21 -0.06 0.05 -0.04 1.64 1.39 1mi8A1 LEU 22 HG -0.20 0.08 -0.30 -0.04 1.64 1.18 1mi8A1 LEU 22 HD13 -0.17 -0.03 -0.13 -0.04 0.93 0.56 1mi8A1 LEU 22 HD23 -0.60 -0.01 -0.11 -0.04 0.89 0.13 1mi8A1 LEU 23 H -0.07 0.43 -0.24 -0.55 8.37 7.94 1mi8A1 LEU 23 HA 0.06 -0.01 0.23 -0.75 4.35 3.88 1mi8A1 LEU 23 HB2 0.07 0.08 0.15 -0.04 1.64 1.90 1mi8A1 LEU 23 HB3 0.06 -0.03 0.08 -0.04 1.64 1.70 1mi8A1 LEU 23 HG 0.13 0.05 -0.11 -0.04 1.64 1.66 1mi8A1 LEU 23 HD13 0.30 -0.02 -0.10 -0.04 0.93 1.08 1mi8A1 LEU 23 HD23 0.21 -0.02 0.01 -0.04 0.89 1.05 1mi8A1 ASP 24 H 0.00 0.11 -0.32 -0.55 8.40 7.65 1mi8A1 ASP 24 HA 0.05 0.20 0.82 -0.75 4.63 4.95 1mi8A1 ASP 24 HB2 0.01 -0.00 0.12 -0.04 2.71 2.80 1mi8A1 ASP 24 HB3 0.02 -0.00 0.16 -0.04 2.70 2.84 1mi8A1 GLU 25 H 0.08 0.53 -0.35 -0.55 8.60 8.30 1mi8A1 GLU 25 HA 0.05 0.11 0.80 -0.75 4.29 4.50 1mi8A1 GLU 25 HB2 -0.08 0.19 -0.02 -0.04 2.09 2.15 1mi8A1 GLU 25 HB3 -0.10 -0.06 -0.06 -0.04 1.99 1.74 1mi8A1 GLU 25 HG2 -0.06 0.04 -0.41 -0.04 2.34 1.87 1mi8A1 GLU 25 HG3 -0.19 -0.03 -0.07 -0.04 2.34 2.00 1mi8A1 LYS 26 H 0.17 0.26 0.16 -0.55 8.42 8.47 1mi8A1 LYS 26 HA 0.16 0.05 0.39 -0.75 4.32 4.17 1mi8A1 LYS 26 HB2 0.01 0.06 0.13 -0.04 1.87 2.03 1mi8A1 LYS 26 HB3 0.05 0.09 0.20 -0.04 1.79 2.09 1mi8A1 LYS 26 HG2 0.07 -0.04 -0.41 -0.04 1.46 1.04 1mi8A1 LYS 26 HG3 0.05 -0.03 -0.05 -0.04 1.46 1.38 1mi8A1 LYS 26 HD2 0.03 0.02 0.04 -0.04 1.69 1.75 1mi8A1 LYS 26 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 1mi8A1 LYS 26 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 1mi8A1 LYS 26 HE3 0.00 0.16 0.09 -0.04 2.99 3.20 1mi8A1 ASP 27 H -0.18 0.58 0.26 -0.55 8.40 8.52 1mi8A1 ASP 27 HA -0.16 0.06 0.42 -0.75 4.63 4.19 1mi8A1 ASP 27 HB2 0.01 0.15 -0.22 -0.04 2.71 2.61 1mi8A1 ASP 27 HB3 -0.03 -0.05 0.25 -0.04 2.70 2.82 1mi8A1 PHE 28 H -0.74 0.14 0.05 -0.55 8.34 7.23 1mi8A1 PHE 28 HA -0.07 0.18 0.86 -0.75 4.62 4.83 1mi8A1 PHE 28 HB2 -0.07 -0.02 0.04 -0.04 3.15 3.05 1mi8A1 PHE 28 HB3 -0.06 0.09 -0.10 -0.04 3.06 2.96 1mi8A1 PHE 28 HD2 -0.07 0.07 -0.38 -0.04 7.28 6.86 1mi8A1 PHE 28 HE2 -0.09 0.10 -0.33 -0.04 7.38 7.03 1mi8A1 PHE 28 HZ -0.12 0.02 -0.15 -0.04 7.32 7.03 1mi8A1 GLU 29 H 0.01 0.09 0.15 -0.55 8.60 8.31 1mi8A1 GLU 29 HA -0.20 0.33 0.89 -0.75 4.29 4.56 1mi8A1 GLU 29 HB2 -0.14 -0.03 0.11 -0.04 2.09 1.98 1mi8A1 GLU 29 HB3 -0.31 -0.05 -0.02 -0.04 1.99 1.57 1mi8A1 GLU 29 HG2 -0.24 -0.06 -0.15 -0.04 2.34 1.84 1mi8A1 GLU 29 HG3 -0.17 0.04 -0.59 -0.04 2.34 1.57 1mi8A1 ILE 30 H -0.18 0.84 0.47 -0.55 8.25 8.82 1mi8A1 ILE 30 HA -0.08 0.19 0.99 -0.75 4.18 4.52 1mi8A1 ILE 30 HB 0.13 -0.05 0.23 -0.04 1.89 2.15 1mi8A1 ILE 30 HG12 -0.07 -0.03 -0.10 -0.04 1.49 1.26 1mi8A1 ILE 30 HG13 -0.15 0.09 -0.02 -0.04 1.21 1.09 1mi8A1 ILE 30 HG23 0.09 0.01 -0.20 -0.04 0.93 0.80 1mi8A1 ILE 30 HD13 0.06 -0.01 -0.29 -0.04 0.88 0.59 1mi8A1 TRP 31 H 0.22 0.22 0.24 -0.55 7.97 8.10 1mi8A1 TRP 31 HA 0.04 0.20 0.90 -0.75 4.62 5.01 1mi8A1 TRP 31 HB2 0.05 -0.05 0.14 -0.04 3.23 3.33 1mi8A1 TRP 31 HB3 0.03 0.03 -0.07 -0.04 3.23 3.18 1mi8A1 TRP 31 HD1 0.04 -0.01 -0.21 -0.04 7.22 6.99 1mi8A1 TRP 31 HE1 0.02 0.08 -0.15 -0.04 10.20 10.12 1mi8A1 TRP 31 HE3 0.01 0.08 -0.32 -0.04 7.59 7.31 1mi8A1 TRP 31 HZ2 0.01 0.11 -0.04 -0.04 7.44 7.48 1mi8A1 TRP 31 HZ3 0.01 -0.07 -0.22 -0.04 7.13 6.81 1mi8A1 TRP 31 HH2 0.01 0.03 -0.05 -0.04 7.19 7.13 1mi8A1 ALA 32 H 0.31 0.62 0.23 -0.55 8.40 9.01 1mi8A1 ALA 32 HA 0.18 0.09 0.60 -0.75 4.34 4.46 1mi8A1 ALA 32 HB3 0.11 0.05 -0.07 -0.04 1.41 1.46 1mi8A1 ILE 33 H 0.13 0.16 -0.02 -0.55 8.25 7.98 1mi8A1 ILE 33 HA 0.06 0.19 0.70 -0.75 4.18 4.38 1mi8A1 ILE 33 HB -0.02 -0.01 -0.19 -0.04 1.89 1.62 1mi8A1 ILE 33 HG12 0.02 0.01 -0.51 -0.04 1.49 0.97 1mi8A1 ILE 33 HG13 -0.04 0.03 -0.43 -0.04 1.21 0.73 1mi8A1 ILE 33 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.77 1mi8A1 ILE 33 HD13 -0.10 0.00 -0.23 -0.04 0.88 0.52 1mi8A1 ASN 34 H 0.06 0.75 0.13 -0.55 8.53 8.92 1mi8A1 ASN 34 HA 0.07 0.13 0.69 -0.75 4.76 4.90 1mi8A1 ASN 34 HB2 0.06 0.09 0.01 -0.04 2.88 3.00 1mi8A1 ASN 34 HB3 0.05 0.01 0.19 -0.04 2.79 3.01 1mi8A1 ASN 34 HD21 0.04 0.02 -0.01 -0.04 7.03 7.04 1mi8A1 ASN 34 HD22 0.04 0.08 -0.02 -0.04 7.74 7.80 1mi8A1 GLU 35 H 0.12 0.30 0.05 -0.55 8.60 8.51 1mi8A1 GLU 35 HA 0.07 0.08 0.25 -0.75 4.29 3.93 1mi8A1 GLU 35 HB2 0.15 -0.01 0.06 -0.04 2.09 2.25 1mi8A1 GLU 35 HB3 0.11 0.05 -0.02 -0.04 1.99 2.09 1mi8A1 GLU 35 HG2 0.12 -0.03 -0.09 -0.04 2.34 2.31 1mi8A1 GLU 35 HG3 0.29 0.10 0.03 -0.04 2.34 2.72 1mi8A1 GLN 36 H 0.07 0.04 -0.19 -0.55 8.47 7.85 1mi8A1 GLN 36 HA 0.05 0.14 0.52 -0.75 4.36 4.32 1mi8A1 GLN 36 HB2 0.05 -0.08 0.06 -0.04 2.15 2.13 1mi8A1 GLN 36 HB3 0.04 0.05 -0.01 -0.04 2.02 2.06 1mi8A1 GLN 36 HG2 0.05 0.05 0.02 -0.04 2.40 2.47 1mi8A1 GLN 36 HG3 0.07 -0.06 0.01 -0.04 2.39 2.37 1mi8A1 GLN 36 HE21 0.04 0.01 -0.00 -0.04 6.97 6.98 1mi8A1 GLN 36 HE22 0.06 0.01 -0.00 -0.04 7.69 7.72 1mi8A1 THR 37 H 0.04 0.00 -0.18 -0.55 8.28 7.60 1mi8A1 THR 37 HA 0.03 0.23 0.75 -0.75 4.39 4.65 1mi8A1 THR 37 HB 0.03 0.03 0.07 -0.04 4.32 4.40 1mi8A1 THR 37 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.17 1mi8A1 MET 38 H 0.05 0.48 -0.07 -0.55 8.47 8.38 1mi8A1 MET 38 HA 0.03 -0.02 0.18 -0.75 4.52 3.95 1mi8A1 MET 38 HB2 0.05 0.20 0.04 -0.04 2.15 2.39 1mi8A1 MET 38 HB3 0.07 -0.08 0.14 -0.04 2.03 2.12 1mi8A1 MET 38 HG2 0.06 0.08 -0.42 -0.04 2.63 2.31 1mi8A1 MET 38 HG3 0.11 -0.03 -0.09 -0.04 2.56 2.51 1mi8A1 MET 38 HE3 0.18 -0.03 -0.08 -0.04 2.10 2.13 1mi8A1 LYS 39 H 0.03 0.03 -0.26 -0.55 8.42 7.67 1mi8A1 LYS 39 HA -0.01 0.14 0.87 -0.75 4.32 4.57 1mi8A1 LYS 39 HB2 0.03 -0.07 -0.01 -0.04 1.87 1.78 1mi8A1 LYS 39 HB3 0.01 0.05 0.07 -0.04 1.79 1.88 1mi8A1 LYS 39 HG2 0.01 0.06 -0.18 -0.04 1.46 1.31 1mi8A1 LYS 39 HG3 0.02 0.10 -0.24 -0.04 1.46 1.29 1mi8A1 LYS 39 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1mi8A1 LYS 39 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1mi8A1 LYS 39 HE2 0.01 0.06 -0.00 -0.04 2.99 3.02 1mi8A1 LYS 39 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1mi8A1 LEU 40 H -0.04 0.12 0.16 -0.55 8.37 8.06 1mi8A1 LEU 40 HA 0.07 0.20 0.75 -0.75 4.35 4.62 1mi8A1 LEU 40 HB2 -0.19 -0.03 0.10 -0.04 1.64 1.48 1mi8A1 LEU 40 HB3 -0.05 -0.00 -0.04 -0.04 1.64 1.50 1mi8A1 LEU 40 HG -0.11 -0.01 -0.11 -0.04 1.64 1.36 1mi8A1 LEU 40 HD13 -0.30 -0.01 0.01 -0.04 0.93 0.59 1mi8A1 LEU 40 HD23 -0.02 -0.00 -0.32 -0.04 0.89 0.50 1mi8A1 GLU 41 H 0.27 0.75 0.34 -0.55 8.60 9.41 1mi8A1 GLU 41 HA 0.38 0.10 0.67 -0.75 4.29 4.68 1mi8A1 GLU 41 HB2 0.10 0.07 0.04 -0.04 2.09 2.26 1mi8A1 GLU 41 HB3 0.12 0.04 -0.08 -0.04 1.99 2.03 1mi8A1 GLU 41 HG2 0.10 0.00 -0.22 -0.04 2.34 2.18 1mi8A1 GLU 41 HG3 0.10 0.00 -0.13 -0.04 2.34 2.26 1mi8A1 SER 42 H 0.14 0.11 0.13 -0.55 8.46 8.29 1mi8A1 SER 42 HA -0.57 0.21 0.67 -0.75 4.49 4.05 1mi8A1 SER 42 HB2 -0.69 0.01 0.07 -0.04 3.95 3.31 1mi8A1 SER 42 HB3 -0.16 -0.01 0.13 -0.04 3.93 3.85 1mi8A1 ALA 43 H -0.22 0.50 0.39 -0.55 8.40 8.52 1mi8A1 ALA 43 HA -0.09 0.11 0.65 -0.75 4.34 4.25 1mi8A1 ALA 43 HB3 -0.04 0.04 -0.07 -0.04 1.41 1.30 1mi8A1 LYS 44 H -0.11 0.16 0.12 -0.55 8.42 8.04 1mi8A1 LYS 44 HA -0.21 0.14 0.51 -0.75 4.32 4.00 1mi8A1 LYS 44 HB2 -0.11 -0.01 0.08 -0.04 1.87 1.80 1mi8A1 LYS 44 HB3 -0.15 0.05 -0.18 -0.04 1.79 1.48 1mi8A1 LYS 44 HG2 -0.12 0.02 -0.24 -0.04 1.46 1.08 1mi8A1 LYS 44 HG3 -0.10 -0.05 -0.11 -0.04 1.46 1.16 1mi8A1 LYS 44 HD2 -0.07 -0.01 -0.03 -0.04 1.69 1.54 1mi8A1 LYS 44 HD3 -0.08 0.02 -0.05 -0.04 1.68 1.53 1mi8A1 LYS 44 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1mi8A1 LYS 44 HE3 -0.05 0.11 -0.03 -0.04 2.99 2.97 1mi8A1 VAL 45 H -0.50 0.43 0.31 -0.55 8.24 7.93 1mi8A1 VAL 45 HA -0.29 0.20 0.77 -0.75 4.13 4.06 1mi8A1 VAL 45 HB -1.61 -0.14 0.16 -0.04 2.12 0.49 1mi8A1 VAL 45 HG13 -0.32 -0.00 -0.22 -0.04 0.97 0.39 1mi8A1 VAL 45 HG23 -0.50 0.02 -0.08 -0.04 0.95 0.35 1mi8A1 SER 46 H -0.12 0.61 0.36 -0.55 8.46 8.76 1mi8A1 SER 46 HA -0.09 0.06 0.59 -0.75 4.49 4.29 1mi8A1 SER 46 HB2 -0.02 0.01 0.05 -0.04 3.95 3.95 1mi8A1 SER 46 HB3 -0.04 0.01 0.08 -0.04 3.93 3.94 1mi8A1 ARG 47 H -0.00 0.15 0.27 -0.55 8.46 8.33 1mi8A1 ARG 47 HA 0.06 0.22 0.61 -0.75 4.34 4.47 1mi8A1 ARG 47 HB2 0.10 0.10 0.17 -0.04 1.90 2.23 1mi8A1 ARG 47 HB3 0.05 -0.01 -0.25 -0.04 1.80 1.55 1mi8A1 ARG 47 HG2 0.25 -0.17 -0.09 -0.04 1.67 1.61 1mi8A1 ARG 47 HG3 0.38 0.11 -0.36 -0.04 1.67 1.76 1mi8A1 ARG 47 HD2 0.00 0.06 -0.05 -0.04 3.22 3.19 1mi8A1 ARG 47 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.06 1mi8A1 VAL 48 H 0.15 0.39 0.31 -0.55 8.24 8.54 1mi8A1 VAL 48 HA -0.06 0.15 1.05 -0.75 4.13 4.52 1mi8A1 VAL 48 HB 0.09 0.18 0.15 -0.04 2.12 2.50 1mi8A1 VAL 48 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 1mi8A1 VAL 48 HG23 0.15 0.02 -0.08 -0.04 0.95 1.00 1mi8A1 PHE 49 H -0.43 0.50 0.34 -0.55 8.34 8.20 1mi8A1 PHE 49 HA 0.12 0.09 0.70 -0.75 4.62 4.78 1mi8A1 PHE 49 HB2 0.03 0.10 0.05 -0.04 3.15 3.28 1mi8A1 PHE 49 HB3 0.04 0.11 -0.15 -0.04 3.06 3.02 1mi8A1 PHE 49 HD2 0.02 0.05 -0.48 -0.04 7.28 6.84 1mi8A1 PHE 49 HE2 0.02 -0.01 -0.20 -0.04 7.38 7.15 1mi8A1 PHE 49 HZ 0.04 -0.05 -0.20 -0.04 7.32 7.07 1mi8A1 MET 50 H 0.14 0.13 0.21 -0.55 8.47 8.40 1mi8A1 MET 50 HA -0.58 0.18 1.03 -0.75 4.52 4.39 1mi8A1 MET 50 HB2 -1.13 -0.01 0.11 -0.04 2.15 1.08 1mi8A1 MET 50 HB3 -0.18 0.01 0.20 -0.04 2.03 2.02 1mi8A1 MET 50 HG2 -0.39 -0.34 0.19 -0.04 2.63 2.05 1mi8A1 MET 50 HG3 -0.83 -0.02 0.10 -0.04 2.56 1.76 1mi8A1 MET 50 HE3 -0.07 0.01 0.01 -0.04 2.10 2.01 1mi8A1 THR 51 H -0.20 0.81 0.37 -0.55 8.28 8.71 1mi8A1 THR 51 HA 0.07 0.25 0.99 -0.75 4.39 4.94 1mi8A1 THR 51 HB 0.07 -0.00 0.13 -0.04 4.32 4.48 1mi8A1 THR 51 HG23 0.26 0.02 -0.17 -0.04 1.22 1.29 1mi8A1 GLY 52 H -0.18 0.04 0.05 -0.55 8.43 7.79 1mi8A1 GLY 52 HA2 -0.07 0.01 0.29 -0.51 4.01 3.74 1mi8A1 GLY 52 HA3 -0.04 0.29 0.96 -0.51 4.01 4.71 1mi8A1 LYS 53 H -0.02 0.20 0.15 -0.55 8.42 8.19 1mi8A1 LYS 53 HA -0.02 0.21 0.84 -0.75 4.32 4.60 1mi8A1 LYS 53 HB2 -0.01 0.02 0.08 -0.04 1.87 1.92 1mi8A1 LYS 53 HB3 -0.01 -0.01 -0.14 -0.04 1.79 1.59 1mi8A1 LYS 53 HG2 -0.03 -0.05 -0.23 -0.04 1.46 1.11 1mi8A1 LYS 53 HG3 -0.02 0.02 -0.02 -0.04 1.46 1.40 1mi8A1 LYS 53 HD2 -0.00 0.03 -0.07 -0.04 1.69 1.61 1mi8A1 LYS 53 HD3 -0.00 -0.02 -0.15 -0.04 1.68 1.46 1mi8A1 LYS 53 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1mi8A1 LYS 53 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 1mi8A1 LYS 54 H 0.01 0.86 0.33 -0.55 8.42 9.06 1mi8A1 LYS 54 HA 0.02 0.17 0.89 -0.75 4.32 4.64 1mi8A1 LYS 54 HB2 0.05 -0.02 -0.15 -0.04 1.87 1.71 1mi8A1 LYS 54 HB3 0.06 -0.02 0.04 -0.04 1.79 1.83 1mi8A1 LYS 54 HG2 0.01 -0.10 -0.78 -0.04 1.46 0.55 1mi8A1 LYS 54 HG3 0.04 0.01 -0.22 -0.04 1.46 1.25 1mi8A1 LYS 54 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.61 1mi8A1 LYS 54 HD3 0.02 0.18 0.15 -0.04 1.68 1.99 1mi8A1 LYS 54 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 1mi8A1 LYS 54 HE3 0.00 -0.10 -0.13 -0.04 2.99 2.72 1mi8A1 LEU 55 H 0.03 0.15 0.15 -0.55 8.37 8.15 1mi8A1 LEU 55 HA -0.06 0.07 0.37 -0.75 4.35 3.98 1mi8A1 LEU 55 HB2 -0.02 0.01 0.09 -0.04 1.64 1.68 1mi8A1 LEU 55 HB3 0.04 -0.04 0.13 -0.04 1.64 1.73 1mi8A1 LEU 55 HG -0.48 0.03 -0.22 -0.04 1.64 0.92 1mi8A1 LEU 55 HD13 -0.16 0.03 -0.11 -0.04 0.93 0.64 1mi8A1 LEU 55 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.79 1mi8A1 VAL 56 H -0.13 0.65 0.44 -0.55 8.24 8.65 1mi8A1 VAL 56 HA 0.12 0.23 0.72 -0.75 4.13 4.45 1mi8A1 VAL 56 HB 0.01 0.12 -0.00 -0.04 2.12 2.20 1mi8A1 VAL 56 HG13 0.00 -0.03 -0.14 -0.04 0.97 0.76 1mi8A1 VAL 56 HG23 0.09 -0.02 -0.30 -0.04 0.95 0.68 1mi8A1 TYR 57 H 0.25 0.44 0.35 -0.55 8.29 8.78 1mi8A1 TYR 57 HA 0.02 0.13 1.11 -0.75 4.56 5.06 1mi8A1 TYR 57 HB2 0.04 0.07 -0.00 -0.04 3.06 3.13 1mi8A1 TYR 57 HB3 0.02 0.04 -0.24 -0.04 2.98 2.76 1mi8A1 TYR 57 HD2 0.04 0.13 -0.13 -0.04 7.15 7.14 1mi8A1 TYR 57 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 1mi8A1 ILE 58 H 0.08 0.68 0.31 -0.55 8.25 8.76 1mi8A1 ILE 58 HA 0.06 0.16 0.77 -0.75 4.18 4.42 1mi8A1 ILE 58 HB 0.03 -0.02 0.14 -0.04 1.89 2.00 1mi8A1 ILE 58 HG12 0.02 -0.03 -0.08 -0.04 1.49 1.36 1mi8A1 ILE 58 HG13 0.02 -0.07 -0.01 -0.04 1.21 1.11 1mi8A1 ILE 58 HG23 0.01 -0.00 -0.35 -0.04 0.93 0.55 1mi8A1 ILE 58 HD13 0.01 0.01 -0.06 -0.04 0.88 0.79 1mi8A1 LEU 59 H 0.01 0.68 0.46 -0.55 8.37 8.98 1mi8A1 LEU 59 HA -0.06 0.30 1.00 -0.75 4.35 4.83 1mi8A1 LEU 59 HB2 -0.21 -0.02 0.03 -0.04 1.64 1.40 1mi8A1 LEU 59 HB3 -0.16 -0.03 0.18 -0.04 1.64 1.59 1mi8A1 LEU 59 HG -0.23 0.05 -0.03 -0.04 1.64 1.39 1mi8A1 LEU 59 HD13 -1.04 -0.01 -0.09 -0.04 0.93 -0.24 1mi8A1 LEU 59 HD23 -0.14 -0.00 -0.47 -0.04 0.89 0.23 1mi8A1 LYS 60 H -0.05 0.70 0.37 -0.55 8.42 8.90 1mi8A1 LYS 60 HA -0.02 0.36 1.11 -0.75 4.32 5.01 1mi8A1 LYS 60 HB2 -0.01 -0.04 -0.20 -0.04 1.87 1.58 1mi8A1 LYS 60 HB3 -0.02 -0.10 -0.00 -0.04 1.79 1.63 1mi8A1 LYS 60 HG2 -0.01 0.11 -0.20 -0.04 1.46 1.32 1mi8A1 LYS 60 HG3 -0.01 0.10 -0.15 -0.04 1.46 1.36 1mi8A1 LYS 60 HD2 -0.00 -0.03 -0.11 -0.04 1.69 1.51 1mi8A1 LYS 60 HD3 -0.01 -0.06 -0.14 -0.04 1.68 1.44 1mi8A1 LYS 60 HE2 -0.00 0.02 -0.11 -0.04 2.99 2.85 1mi8A1 LYS 60 HE3 -0.00 0.04 -0.05 -0.04 2.99 2.94 1mi8A1 THR 61 H -0.02 0.77 0.24 -0.55 8.28 8.72 1mi8A1 THR 61 HA -0.03 0.22 1.08 -0.75 4.39 4.91 1mi8A1 THR 61 HB -0.00 -0.02 0.08 -0.04 4.32 4.34 1mi8A1 THR 61 HG23 -0.02 0.04 -0.15 -0.04 1.22 1.05 1mi8A1 ARG 62 H -0.01 0.54 0.23 -0.55 8.46 8.67 1mi8A1 ARG 62 HA -0.01 0.10 0.31 -0.75 4.34 3.99 1mi8A1 ARG 62 HB2 -0.00 0.06 0.10 -0.04 1.90 2.02 1mi8A1 ARG 62 HB3 0.02 -0.09 0.14 -0.04 1.80 1.82 1mi8A1 ARG 62 HG2 0.01 0.02 -0.13 -0.04 1.67 1.52 1mi8A1 ARG 62 HG3 0.00 0.02 0.05 -0.04 1.67 1.70 1mi8A1 ARG 62 HD2 0.03 -0.03 0.02 -0.04 3.22 3.19 1mi8A1 ARG 62 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 1mi8A1 LEU 63 H 0.01 0.04 -0.14 -0.55 8.37 7.73 1mi8A1 LEU 63 HA 0.00 0.11 0.48 -0.75 4.35 4.19 1mi8A1 LEU 63 HB2 0.00 -0.09 0.06 -0.04 1.64 1.57 1mi8A1 LEU 63 HB3 -0.00 0.06 -0.04 -0.04 1.64 1.61 1mi8A1 LEU 63 HG 0.01 -0.06 0.03 -0.04 1.64 1.58 1mi8A1 LEU 63 HD13 -0.01 0.02 0.00 -0.04 0.93 0.89 1mi8A1 LEU 63 HD23 -0.00 0.02 0.05 -0.04 0.89 0.91 1mi8A1 GLY 64 H -0.00 0.31 -0.58 -0.55 8.43 7.61 1mi8A1 GLY 64 HA2 -0.00 0.06 0.22 -0.51 4.01 3.77 1mi8A1 GLY 64 HA3 -0.00 0.17 0.77 -0.51 4.01 4.44 1mi8A1 ARG 65 H -0.00 -0.07 -0.11 -0.55 8.46 7.73 1mi8A1 ARG 65 HA 0.01 0.10 0.53 -0.75 4.34 4.23 1mi8A1 ARG 65 HB2 0.00 -0.14 0.08 -0.04 1.90 1.80 1mi8A1 ARG 65 HB3 0.02 0.17 0.01 -0.04 1.80 1.95 1mi8A1 ARG 65 HG2 0.00 0.03 -0.04 -0.04 1.67 1.62 1mi8A1 ARG 65 HG3 -0.00 -0.10 -0.09 -0.04 1.67 1.43 1mi8A1 ARG 65 HD2 -0.01 0.03 0.05 -0.04 3.22 3.25 1mi8A1 ARG 65 HD3 -0.00 0.02 0.05 -0.04 3.22 3.26 1mi8A1 THR 66 H 0.02 0.26 0.29 -0.55 8.28 8.30 1mi8A1 THR 66 HA 0.00 0.35 1.06 -0.75 4.39 5.05 1mi8A1 THR 66 HB 0.01 -0.08 -0.03 -0.04 4.32 4.19 1mi8A1 THR 66 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 1mi8A1 ILE 67 H 0.02 0.58 0.38 -0.55 8.25 8.68 1mi8A1 ILE 67 HA 0.05 0.05 0.76 -0.75 4.18 4.29 1mi8A1 ILE 67 HB 0.10 0.14 -0.33 -0.04 1.89 1.76 1mi8A1 ILE 67 HG12 0.09 0.06 0.01 -0.04 1.49 1.60 1mi8A1 ILE 67 HG13 0.07 -0.08 0.11 -0.04 1.21 1.26 1mi8A1 ILE 67 HG23 0.24 0.01 -0.17 -0.04 0.93 0.97 1mi8A1 ILE 67 HD13 0.08 0.03 -0.13 -0.04 0.88 0.82 1mi8A1 LYS 68 H 0.06 0.13 0.22 -0.55 8.42 8.28 1mi8A1 LYS 68 HA 0.08 0.37 0.92 -0.75 4.32 4.93 1mi8A1 LYS 68 HB2 0.05 -0.11 0.17 -0.04 1.87 1.95 1mi8A1 LYS 68 HB3 0.06 -0.02 -0.05 -0.04 1.79 1.73 1mi8A1 LYS 68 HG2 0.04 0.05 -0.17 -0.04 1.46 1.34 1mi8A1 LYS 68 HG3 0.04 0.01 -0.17 -0.04 1.46 1.29 1mi8A1 LYS 68 HD2 0.02 -0.01 -0.10 -0.04 1.69 1.56 1mi8A1 LYS 68 HD3 0.02 0.07 -0.09 -0.04 1.68 1.63 1mi8A1 LYS 68 HE2 0.02 0.07 -0.06 -0.04 2.99 2.98 1mi8A1 LYS 68 HE3 0.03 -0.12 -0.00 -0.04 2.99 2.86 1mi8A1 ALA 69 H 0.17 0.58 0.40 -0.55 8.40 9.01 1mi8A1 ALA 69 HA 0.10 0.03 0.98 -0.75 4.34 4.69 1mi8A1 ALA 69 HB3 0.21 0.03 -0.08 -0.04 1.41 1.54 1mi8A1 THR 70 H 0.16 0.62 0.38 -0.55 8.28 8.89 1mi8A1 THR 70 HA 0.28 0.28 0.59 -0.75 4.39 4.79 1mi8A1 THR 70 HB 0.15 -0.09 0.13 -0.04 4.32 4.47 1mi8A1 THR 70 HG23 0.12 0.07 -0.08 -0.04 1.22 1.28 1mi8A1 ALA 71 H 0.24 0.23 0.20 -0.55 8.40 8.53 1mi8A1 ALA 71 HA -0.33 0.10 0.36 -0.75 4.34 3.72 1mi8A1 ALA 71 HB3 -0.08 0.02 0.07 -0.04 1.41 1.39 1mi8A1 ASN 72 H 0.09 0.03 -0.37 -0.55 8.53 7.73 1mi8A1 ASN 72 HA 0.02 0.18 0.86 -0.75 4.76 5.07 1mi8A1 ASN 72 HB2 -0.00 0.05 0.05 -0.04 2.88 2.93 1mi8A1 ASN 72 HB3 0.02 -0.02 -0.05 -0.04 2.79 2.71 1mi8A1 ASN 72 HD21 0.04 0.49 0.05 -0.04 7.03 7.56 1mi8A1 ASN 72 HD22 -0.00 -0.08 -0.15 -0.04 7.74 7.46 1mi8A1 HIS 73 H 0.20 0.43 -0.19 -0.55 8.41 8.31 1mi8A1 HIS 73 HA -0.02 0.03 0.54 -0.75 4.63 4.42 1mi8A1 HIS 73 HB2 0.08 -0.10 0.24 -0.04 3.26 3.44 1mi8A1 HIS 73 HB3 0.13 0.07 0.04 -0.04 3.20 3.39 1mi8A1 HIS 73 HD2 -0.68 0.09 -0.13 -0.04 6.97 6.20 1mi8A1 HIS 73 HE1 0.06 0.01 -0.05 -0.04 7.75 7.73 1mi8A1 ARG 74 H -0.52 0.11 0.20 -0.55 8.46 7.70 1mi8A1 ARG 74 HA 0.18 0.33 0.84 -0.75 4.34 4.93 1mi8A1 ARG 74 HB2 -0.36 -0.04 0.09 -0.04 1.90 1.56 1mi8A1 ARG 74 HB3 0.18 -0.01 -0.08 -0.04 1.80 1.85 1mi8A1 ARG 74 HG2 0.00 -0.06 -0.43 -0.04 1.67 1.14 1mi8A1 ARG 74 HG3 -0.18 0.09 -0.10 -0.04 1.67 1.44 1mi8A1 ARG 74 HD2 -0.51 0.03 -0.04 -0.04 3.22 2.66 1mi8A1 ARG 74 HD3 -0.30 -0.02 -0.10 -0.04 3.22 2.75 1mi8A1 PHE 75 H 0.50 0.65 0.35 -0.55 8.34 9.29 1mi8A1 PHE 75 HA 0.45 0.21 0.90 -0.75 4.62 5.43 1mi8A1 PHE 75 HB2 0.15 0.01 -0.01 -0.04 3.15 3.26 1mi8A1 PHE 75 HB3 0.13 0.02 0.03 -0.04 3.06 3.20 1mi8A1 PHE 75 HD2 0.12 0.09 -0.06 -0.04 7.28 7.39 1mi8A1 PHE 75 HE2 0.10 0.01 -0.14 -0.04 7.38 7.31 1mi8A1 PHE 75 HZ 0.06 -0.07 -0.16 -0.04 7.32 7.11 1mi8A1 LEU 76 H 0.08 0.28 0.16 -0.55 8.37 8.34 1mi8A1 LEU 76 HA -0.47 0.11 0.62 -0.75 4.35 3.86 1mi8A1 LEU 76 HB2 -1.83 -0.00 -0.06 -0.04 1.64 -0.30 1mi8A1 LEU 76 HB3 -0.45 -0.05 0.15 -0.04 1.64 1.25 1mi8A1 LEU 76 HG -0.01 0.10 -0.32 -0.04 1.64 1.37 1mi8A1 LEU 76 HD13 -0.96 -0.00 -0.16 -0.04 0.93 -0.23 1mi8A1 LEU 76 HD23 -0.39 -0.01 -0.12 -0.04 0.89 0.33 1mi8A1 THR 77 H -0.01 0.55 0.19 -0.55 8.28 8.46 1mi8A1 THR 77 HA 0.22 0.34 0.81 -0.75 4.39 5.01 1mi8A1 THR 77 HB 0.07 0.55 0.14 -0.04 4.32 5.04 1mi8A1 THR 77 HG23 0.01 -0.08 -0.07 -0.04 1.22 1.04 1mi8A1 ILE 78 H -0.10 0.22 0.20 -0.55 8.25 8.01 1mi8A1 ILE 78 HA -1.08 0.08 0.41 -0.75 4.18 2.84 1mi8A1 ILE 78 HB -0.25 -0.04 0.11 -0.04 1.89 1.67 1mi8A1 ILE 78 HG12 -1.29 0.03 0.01 -0.04 1.49 0.20 1mi8A1 ILE 78 HG13 -0.54 -0.00 0.03 -0.04 1.21 0.66 1mi8A1 ILE 78 HG23 -0.44 0.01 -0.05 -0.04 0.93 0.41 1mi8A1 ILE 78 HD13 -0.35 0.01 0.01 -0.04 0.88 0.51 1mi8A1 ASP 79 H -0.08 0.05 -0.24 -0.55 8.40 7.58 1mi8A1 ASP 79 HA -0.10 0.41 1.31 -0.75 4.63 5.50 1mi8A1 ASP 79 HB2 -0.04 0.01 0.14 -0.04 2.71 2.78 1mi8A1 ASP 79 HB3 -0.08 -0.01 -0.08 -0.04 2.70 2.49 1mi8A1 GLY 80 H -0.06 0.51 -0.47 -0.55 8.43 7.86 1mi8A1 GLY 80 HA2 -0.06 -0.00 0.27 -0.51 4.01 3.71 1mi8A1 GLY 80 HA3 0.05 0.23 0.85 -0.51 4.01 4.63 1mi8A1 TRP 81 H 0.32 0.11 0.13 -0.55 7.97 7.97 1mi8A1 TRP 81 HA 0.11 0.21 0.60 -0.75 4.62 4.78 1mi8A1 TRP 81 HB2 0.04 -0.00 0.12 -0.04 3.23 3.36 1mi8A1 TRP 81 HB3 0.03 -0.01 -0.03 -0.04 3.23 3.19 1mi8A1 TRP 81 HD1 0.11 0.00 0.03 -0.04 7.22 7.32 1mi8A1 TRP 81 HE1 0.11 0.02 -0.03 -0.04 10.20 10.25 1mi8A1 TRP 81 HE3 0.07 0.04 -0.60 -0.04 7.59 7.06 1mi8A1 TRP 81 HZ2 -0.01 0.05 -0.11 -0.04 7.44 7.33 1mi8A1 TRP 81 HZ3 -0.06 0.06 -0.22 -0.04 7.13 6.87 1mi8A1 TRP 81 HH2 -0.06 -0.03 -0.32 -0.04 7.19 6.74 1mi8A1 LYS 82 H 0.36 0.56 0.37 -0.55 8.42 9.16 1mi8A1 LYS 82 HA 0.14 0.13 0.69 -0.75 4.32 4.53 1mi8A1 LYS 82 HB2 0.16 -0.03 -0.01 -0.04 1.87 1.94 1mi8A1 LYS 82 HB3 0.10 0.03 -0.09 -0.04 1.79 1.79 1mi8A1 LYS 82 HG2 0.08 0.06 -0.10 -0.04 1.46 1.46 1mi8A1 LYS 82 HG3 0.10 0.08 -0.39 -0.04 1.46 1.21 1mi8A1 LYS 82 HD2 0.06 -0.08 -0.10 -0.04 1.69 1.53 1mi8A1 LYS 82 HD3 0.05 0.07 -0.15 -0.04 1.68 1.62 1mi8A1 LYS 82 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 1mi8A1 LYS 82 HE3 0.03 0.02 -0.06 -0.04 2.99 2.95 1mi8A1 ARG 83 H 0.08 0.13 0.06 -0.55 8.46 8.19 1mi8A1 ARG 83 HA 0.11 0.17 0.14 -0.75 4.34 4.01 1mi8A1 ARG 83 HB2 0.03 -0.07 0.04 -0.04 1.90 1.86 1mi8A1 ARG 83 HB3 0.03 0.14 0.08 -0.04 1.80 2.02 1mi8A1 ARG 83 HG2 -0.00 0.15 -0.00 -0.04 1.67 1.78 1mi8A1 ARG 83 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.59 1mi8A1 ARG 83 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.18 1mi8A1 ARG 83 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1mi8A1 LEU 84 H 0.21 0.50 0.08 -0.55 8.37 8.62 1mi8A1 LEU 84 HA 0.06 0.03 0.35 -0.75 4.35 4.04 1mi8A1 LEU 84 HB2 0.34 0.12 0.10 -0.04 1.64 2.16 1mi8A1 LEU 84 HB3 0.00 -0.03 0.08 -0.04 1.64 1.65 1mi8A1 LEU 84 HG -0.11 -0.03 -0.02 -0.04 1.64 1.44 1mi8A1 LEU 84 HD13 0.15 0.02 -0.14 -0.04 0.93 0.91 1mi8A1 LEU 84 HD23 -0.22 -0.03 -0.31 -0.04 0.89 0.29 1mi8A1 ASP 85 H -0.04 0.45 -0.14 -0.55 8.40 8.12 1mi8A1 ASP 85 HA -0.13 0.12 0.40 -0.75 4.63 4.26 1mi8A1 ASP 85 HB2 -0.09 -0.01 0.14 -0.04 2.71 2.71 1mi8A1 ASP 85 HB3 -0.20 -0.10 0.11 -0.04 2.70 2.48 1mi8A1 GLU 86 H 0.01 0.45 -0.61 -0.55 8.60 7.90 1mi8A1 GLU 86 HA -0.00 0.14 0.78 -0.75 4.29 4.45 1mi8A1 GLU 86 HB2 0.04 0.08 0.03 -0.04 2.09 2.20 1mi8A1 GLU 86 HB3 0.03 -0.02 0.05 -0.04 1.99 2.00 1mi8A1 GLU 86 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 1mi8A1 GLU 86 HG3 0.01 -0.07 -0.20 -0.04 2.34 2.04 1mi8A1 LEU 87 H -0.00 0.37 -0.10 -0.55 8.37 8.10 1mi8A1 LEU 87 HA 0.01 -0.00 0.51 -0.75 4.35 4.12 1mi8A1 LEU 87 HB2 -0.05 0.09 0.04 -0.04 1.64 1.68 1mi8A1 LEU 87 HB3 -0.04 -0.03 -0.02 -0.04 1.64 1.52 1mi8A1 LEU 87 HG 0.04 0.18 -0.08 -0.04 1.64 1.74 1mi8A1 LEU 87 HD13 -0.16 -0.02 -0.07 -0.04 0.93 0.64 1mi8A1 LEU 87 HD23 0.08 -0.01 -0.14 -0.04 0.89 0.77 1mi8A1 SER 88 H -0.02 0.15 0.21 -0.55 8.46 8.26 1mi8A1 SER 88 HA -0.02 0.23 0.72 -0.75 4.49 4.66 1mi8A1 SER 88 HB2 -0.02 -0.10 0.11 -0.04 3.95 3.90 1mi8A1 SER 88 HB3 -0.01 0.15 -0.03 -0.04 3.93 4.00 1mi8A1 LEU 89 H -0.03 0.19 0.12 -0.55 8.37 8.11 1mi8A1 LEU 89 HA -0.06 0.15 0.41 -0.75 4.35 4.11 1mi8A1 LEU 89 HB2 -0.03 -0.04 0.08 -0.04 1.64 1.61 1mi8A1 LEU 89 HB3 -0.04 0.10 0.13 -0.04 1.64 1.79 1mi8A1 LEU 89 HG -0.02 -0.03 0.01 -0.04 1.64 1.57 1mi8A1 LEU 89 HD13 -0.02 0.03 -0.03 -0.04 0.93 0.87 1mi8A1 LEU 89 HD23 -0.03 -0.02 -0.31 -0.04 0.89 0.48 1mi8A1 LYS 90 H -0.04 -0.02 -0.42 -0.55 8.42 7.39 1mi8A1 LYS 90 HA -0.06 0.17 0.65 -0.75 4.32 4.33 1mi8A1 LYS 90 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 1mi8A1 LYS 90 HB3 -0.02 -0.03 0.04 -0.04 1.79 1.74 1mi8A1 LYS 90 HG2 -0.02 -0.09 -0.12 -0.04 1.46 1.19 1mi8A1 LYS 90 HG3 -0.01 0.02 -0.37 -0.04 1.46 1.06 1mi8A1 LYS 90 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 1mi8A1 LYS 90 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1mi8A1 LYS 90 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1mi8A1 LYS 90 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 1mi8A1 GLU 91 H -0.06 0.43 -0.23 -0.55 8.60 8.19 1mi8A1 GLU 91 HA 0.01 0.14 0.77 -0.75 4.29 4.46 1mi8A1 GLU 91 HB2 -0.02 0.06 0.06 -0.04 2.09 2.15 1mi8A1 GLU 91 HB3 0.03 0.04 0.07 -0.04 1.99 2.09 1mi8A1 GLU 91 HG2 -0.01 -0.11 0.04 -0.04 2.34 2.22 1mi8A1 GLU 91 HG3 0.01 -0.06 0.11 -0.04 2.34 2.36 1mi8A1 HIS 92 H 0.17 0.10 0.22 -0.55 8.41 8.35 1mi8A1 HIS 92 HA 0.08 0.28 0.75 -0.75 4.63 4.99 1mi8A1 HIS 92 HB2 0.09 -0.11 -0.04 -0.04 3.26 3.16 1mi8A1 HIS 92 HB3 0.23 -0.02 -0.43 -0.04 3.20 2.94 1mi8A1 HIS 92 HD2 0.07 0.05 -0.14 -0.04 6.97 6.91 1mi8A1 HIS 92 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.65 1mi8A1 ILE 93 H 0.19 0.62 0.21 -0.55 8.25 8.71 1mi8A1 ILE 93 HA 0.33 0.33 1.08 -0.75 4.18 5.17 1mi8A1 ILE 93 HB 0.17 -0.02 0.04 -0.04 1.89 2.03 1mi8A1 ILE 93 HG12 0.04 0.02 -0.06 -0.04 1.49 1.45 1mi8A1 ILE 93 HG13 0.06 0.01 -0.29 -0.04 1.21 0.95 1mi8A1 ILE 93 HG23 0.08 -0.02 -0.36 -0.04 0.93 0.59 1mi8A1 ILE 93 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1mi8A1 ALA 94 H -0.03 0.57 0.29 -0.55 8.40 8.69 1mi8A1 ALA 94 HA -0.80 0.19 0.57 -0.75 4.34 3.54 1mi8A1 ALA 94 HB3 -0.72 -0.02 0.03 -0.04 1.41 0.65 1mi8A1 LEU 95 H -0.36 0.68 0.42 -0.55 8.37 8.56 1mi8A1 LEU 95 HA -0.10 0.05 0.89 -0.75 4.35 4.44 1mi8A1 LEU 95 HB2 -0.11 -0.08 0.04 -0.04 1.64 1.45 1mi8A1 LEU 95 HB3 -0.07 0.24 0.15 -0.04 1.64 1.91 1mi8A1 LEU 95 HG -0.05 0.03 -0.02 -0.04 1.64 1.56 1mi8A1 LEU 95 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.85 1mi8A1 LEU 95 HD23 -0.01 0.05 -0.11 -0.04 0.89 0.79 1mi8A1 PRO 96 HA -0.18 0.09 0.40 -0.51 4.44 4.25 1mi8A1 PRO 96 HB2 -0.18 0.02 -0.11 -0.04 2.28 1.96 1mi8A1 PRO 96 HB3 -0.14 -0.04 -0.06 -0.04 2.02 1.74 1mi8A1 PRO 96 HG2 -0.06 0.12 -0.03 -0.04 2.03 2.02 1mi8A1 PRO 96 HG3 -0.03 -0.07 -0.17 -0.04 2.03 1.72 1mi8A1 PRO 96 HD2 -0.05 0.36 -0.05 -0.04 3.68 3.90 1mi8A1 PRO 96 HD3 -0.07 0.03 -0.19 -0.04 3.65 3.39 1mi8A1 ARG 97 H -0.16 0.65 0.13 -0.55 8.46 8.53 1mi8A1 ARG 97 HA -0.10 0.20 0.78 -0.75 4.34 4.46 1mi8A1 ARG 97 HB2 -0.11 -0.06 -0.68 -0.04 1.90 1.01 1mi8A1 ARG 97 HB3 -0.11 0.02 -0.68 -0.04 1.80 1.00 1mi8A1 ARG 97 HG2 -0.07 -0.01 -0.23 -0.04 1.67 1.32 1mi8A1 ARG 97 HG3 -0.06 -0.04 0.01 -0.04 1.67 1.54 1mi8A1 ARG 97 HD2 -0.04 -0.07 -0.03 -0.04 3.22 3.04 1mi8A1 ARG 97 HD3 -0.05 -0.01 -0.00 -0.04 3.22 3.12 1mi8A1 LYS 98 H -0.14 0.11 0.21 -0.55 8.42 8.04 1mi8A1 LYS 98 HA -0.09 0.12 0.23 -0.75 4.32 3.83 1mi8A1 LYS 98 HB2 -0.19 -0.02 0.09 -0.04 1.87 1.71 1mi8A1 LYS 98 HB3 -0.11 0.02 0.05 -0.04 1.79 1.71 1mi8A1 LYS 98 HG2 -0.08 0.03 -0.05 -0.04 1.46 1.32 1mi8A1 LYS 98 HG3 -0.11 0.02 0.09 -0.04 1.46 1.42 1mi8A1 LYS 98 HD2 -0.08 0.03 -0.05 -0.04 1.69 1.55 1mi8A1 LYS 98 HD3 -0.12 -0.03 0.02 -0.04 1.68 1.52 1mi8A1 LYS 98 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.87 1mi8A1 LYS 98 HE3 -0.07 -0.00 -0.00 -0.04 2.99 2.87 1mi8A1 SER 116 HA -0.01 -0.01 0.23 -0.75 4.49 3.95 1mi8A1 SER 116 HB2 0.00 0.01 0.08 -0.04 3.95 4.01 1mi8A1 SER 116 HB3 -0.01 -0.06 0.09 -0.04 3.93 3.91 1mi8A1 ASP 117 H -0.03 0.20 0.18 -0.55 8.40 8.20 1mi8A1 ASP 117 HA -0.09 -0.00 0.71 -0.75 4.63 4.49 1mi8A1 ASP 117 HB2 -0.06 0.34 0.32 -0.04 2.71 3.27 1mi8A1 ASP 117 HB3 -0.10 -0.09 0.06 -0.04 2.70 2.53 1mi8A1 ILE 118 H -0.12 0.26 -0.18 -0.55 8.25 7.66 1mi8A1 ILE 118 HA -0.22 0.12 0.92 -0.75 4.18 4.26 1mi8A1 ILE 118 HB -0.54 0.07 -0.02 -0.04 1.89 1.36 1mi8A1 ILE 118 HG12 -0.24 0.01 -0.05 -0.04 1.49 1.17 1mi8A1 ILE 118 HG13 -0.78 0.01 -0.30 -0.04 1.21 0.10 1mi8A1 ILE 118 HG23 -0.24 -0.04 -0.40 -0.04 0.93 0.20 1mi8A1 ILE 118 HD13 -0.79 -0.02 -0.17 -0.04 0.88 -0.14 1mi8A1 SER 119 H -0.27 0.64 0.18 -0.55 8.46 8.47 1mi8A1 SER 119 HA -0.07 0.14 0.74 -0.75 4.49 4.55 1mi8A1 SER 119 HB2 -0.10 0.07 -0.04 -0.04 3.95 3.85 1mi8A1 SER 119 HB3 -0.07 -0.06 -0.04 -0.04 3.93 3.72 1mi8A1 TRP 120 H 0.20 0.21 0.02 -0.55 7.97 7.85 1mi8A1 TRP 120 HA 0.01 0.26 0.62 -0.75 4.62 4.75 1mi8A1 TRP 120 HB2 -0.08 -0.00 0.14 -0.04 3.23 3.25 1mi8A1 TRP 120 HB3 -0.02 -0.04 -0.07 -0.04 3.23 3.07 1mi8A1 TRP 120 HD1 -0.06 0.04 -0.07 -0.04 7.22 7.09 1mi8A1 TRP 120 HE1 -0.06 0.05 -0.10 -0.04 10.20 10.05 1mi8A1 TRP 120 HE3 -0.01 -0.01 -0.49 -0.04 7.59 7.05 1mi8A1 TRP 120 HZ2 -0.08 0.03 -0.11 -0.04 7.44 7.23 1mi8A1 TRP 120 HZ3 -0.11 0.08 -0.60 -0.04 7.13 6.46 1mi8A1 TRP 120 HH2 -0.16 0.03 -0.24 -0.04 7.19 6.77 1mi8A1 ASP 121 H 0.13 0.59 0.16 -0.55 8.40 8.73 1mi8A1 ASP 121 HA 0.17 0.11 0.75 -0.75 4.63 4.91 1mi8A1 ASP 121 HB2 0.03 0.06 -0.00 -0.04 2.71 2.76 1mi8A1 ASP 121 HB3 0.04 0.02 0.05 -0.04 2.70 2.77 1mi8A1 SER 122 H 0.07 0.09 0.22 -0.55 8.46 8.30 1mi8A1 SER 122 HA -0.28 0.26 0.60 -0.75 4.49 4.31 1mi8A1 SER 122 HB2 -0.04 -0.14 0.12 -0.04 3.95 3.85 1mi8A1 SER 122 HB3 -0.13 0.24 0.04 -0.04 3.93 4.05 1mi8A1 ILE 123 H -0.13 0.46 0.27 -0.55 8.25 8.30 1mi8A1 ILE 123 HA -0.06 0.08 0.74 -0.75 4.18 4.19 1mi8A1 ILE 123 HB -0.07 0.02 0.09 -0.04 1.89 1.88 1mi8A1 ILE 123 HG12 -0.09 -0.02 -0.10 -0.04 1.49 1.24 1mi8A1 ILE 123 HG13 -0.06 0.03 -0.09 -0.04 1.21 1.05 1mi8A1 ILE 123 HG23 -0.07 -0.02 -0.17 -0.04 0.93 0.63 1mi8A1 ILE 123 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.70 1mi8A1 VAL 124 H -0.04 0.69 0.38 -0.55 8.24 8.73 1mi8A1 VAL 124 HA -0.03 0.22 0.99 -0.75 4.13 4.55 1mi8A1 VAL 124 HB -0.02 -0.02 0.03 -0.04 2.12 2.07 1mi8A1 VAL 124 HG13 -0.02 0.00 -0.24 -0.04 0.97 0.67 1mi8A1 VAL 124 HG23 -0.02 0.00 -0.40 -0.04 0.95 0.50 1mi8A1 SER 125 H -0.04 0.34 0.26 -0.55 8.46 8.47 1mi8A1 SER 125 HA -0.01 0.11 0.47 -0.75 4.49 4.30 1mi8A1 SER 125 HB2 -0.01 0.11 -0.25 -0.04 3.95 3.76 1mi8A1 SER 125 HB3 -0.01 -0.07 -0.07 -0.04 3.93 3.74 1mi8A1 ILE 126 H -0.00 0.30 0.04 -0.55 8.25 8.04 1mi8A1 ILE 126 HA 0.00 0.29 0.82 -0.75 4.18 4.54 1mi8A1 ILE 126 HB -0.00 -0.02 0.09 -0.04 1.89 1.91 1mi8A1 ILE 126 HG12 -0.07 0.06 -0.15 -0.04 1.49 1.28 1mi8A1 ILE 126 HG13 -0.04 -0.17 -0.59 -0.04 1.21 0.36 1mi8A1 ILE 126 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.76 1mi8A1 ILE 126 HD13 -0.05 0.02 -0.25 -0.04 0.88 0.56 1mi8A1 THR 127 H 0.07 0.57 0.19 -0.55 8.28 8.56 1mi8A1 THR 127 HA 0.08 0.16 0.83 -0.75 4.39 4.71 1mi8A1 THR 127 HB 0.03 0.04 0.12 -0.04 4.32 4.47 1mi8A1 THR 127 HG23 0.02 0.05 -0.27 -0.04 1.22 0.97 1mi8A1 GLU 128 H 0.10 0.15 0.14 -0.55 8.60 8.44 1mi8A1 GLU 128 HA -0.36 0.05 0.59 -0.75 4.29 3.81 1mi8A1 GLU 128 HB2 0.08 0.01 0.11 -0.04 2.09 2.24 1mi8A1 GLU 128 HB3 -0.03 0.02 0.12 -0.04 1.99 2.06 1mi8A1 GLU 128 HG2 -0.27 0.01 -0.12 -0.04 2.34 1.91 1mi8A1 GLU 128 HG3 -0.64 -0.02 -0.02 -0.04 2.34 1.61 1mi8A1 THR 129 H -0.24 0.58 0.48 -0.55 8.28 8.55 1mi8A1 THR 129 HA -0.05 0.31 1.29 -0.75 4.39 5.19 1mi8A1 THR 129 HB -0.03 -0.02 -0.09 -0.04 4.32 4.14 1mi8A1 THR 129 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 1mi8A1 GLY 130 H -0.13 0.31 0.35 -0.55 8.43 8.41 1mi8A1 GLY 130 HA2 -0.07 0.06 0.34 -0.51 4.01 3.83 1mi8A1 GLY 130 HA3 -0.04 0.15 0.49 -0.51 4.01 4.10 1mi8A1 VAL 131 H -0.03 0.19 0.16 -0.55 8.24 8.01 1mi8A1 VAL 131 HA -0.02 0.17 0.66 -0.75 4.13 4.18 1mi8A1 VAL 131 HB -0.01 0.01 0.02 -0.04 2.12 2.10 1mi8A1 VAL 131 HG13 -0.00 -0.01 -0.35 -0.04 0.97 0.57 1mi8A1 VAL 131 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.78 1mi8A1 GLU 132 H 0.01 0.63 0.26 -0.55 8.60 8.95 1mi8A1 GLU 132 HA 0.02 0.13 0.57 -0.75 4.29 4.25 1mi8A1 GLU 132 HB2 0.05 0.07 -0.11 -0.04 2.09 2.07 1mi8A1 GLU 132 HB3 0.05 -0.07 0.17 -0.04 1.99 2.10 1mi8A1 GLU 132 HG2 0.01 0.18 -0.34 -0.04 2.34 2.14 1mi8A1 GLU 132 HG3 0.01 0.01 -0.44 -0.04 2.34 1.88 1mi8A1 GLU 133 H 0.05 0.11 0.17 -0.55 8.60 8.39 1mi8A1 GLU 133 HA -0.06 0.22 0.56 -0.75 4.29 4.26 1mi8A1 GLU 133 HB2 0.10 -0.05 0.19 -0.04 2.09 2.28 1mi8A1 GLU 133 HB3 0.02 0.00 -0.01 -0.04 1.99 1.96 1mi8A1 GLU 133 HG2 -0.14 0.02 0.01 -0.04 2.34 2.20 1mi8A1 GLU 133 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.24 1mi8A1 VAL 134 H -0.19 0.65 0.41 -0.55 8.24 8.56 1mi8A1 VAL 134 HA 0.18 0.18 0.86 -0.75 4.13 4.59 1mi8A1 VAL 134 HB 0.03 0.06 -0.33 -0.04 2.12 1.84 1mi8A1 VAL 134 HG13 0.01 0.03 -0.22 -0.04 0.97 0.75 1mi8A1 VAL 134 HG23 0.09 -0.03 -0.45 -0.04 0.95 0.51 1mi8A1 PHE 135 H 0.29 0.79 0.34 -0.55 8.34 9.21 1mi8A1 PHE 135 HA -0.07 0.18 1.14 -0.75 4.62 5.13 1mi8A1 PHE 135 HB2 -0.05 -0.04 -0.09 -0.04 3.15 2.93 1mi8A1 PHE 135 HB3 -0.14 0.15 0.04 -0.04 3.06 3.07 1mi8A1 PHE 135 HD2 -0.02 0.06 -0.31 -0.04 7.28 6.97 1mi8A1 PHE 135 HE2 0.01 0.01 -0.07 -0.04 7.38 7.28 1mi8A1 PHE 135 HZ 0.01 0.02 -0.02 -0.04 7.32 7.28 1mi8A1 ASP 136 H -0.39 0.64 0.37 -0.55 8.40 8.46 1mi8A1 ASP 136 HA 0.02 0.09 0.63 -0.75 4.63 4.62 1mi8A1 ASP 136 HB2 0.04 0.05 -0.30 -0.04 2.71 2.45 1mi8A1 ASP 136 HB3 -0.26 0.01 -0.07 -0.04 2.70 2.35 1mi8A1 LEU 137 H -0.07 0.30 0.28 -0.55 8.37 8.33 1mi8A1 LEU 137 HA -0.24 0.30 0.94 -0.75 4.35 4.60 1mi8A1 LEU 137 HB2 -0.23 0.08 0.11 -0.04 1.64 1.55 1mi8A1 LEU 137 HB3 -0.28 0.06 -0.12 -0.04 1.64 1.26 1mi8A1 LEU 137 HG -1.11 -0.09 -0.15 -0.04 1.64 0.24 1mi8A1 LEU 137 HD13 -0.65 -0.01 -0.36 -0.04 0.93 -0.13 1mi8A1 LEU 137 HD23 -0.66 0.00 -0.16 -0.04 0.89 0.03 1mi8A1 THR 138 H 0.06 0.54 0.38 -0.55 8.28 8.71 1mi8A1 THR 138 HA 0.13 0.10 0.93 -0.75 4.39 4.79 1mi8A1 THR 138 HB 0.08 -0.11 0.19 -0.04 4.32 4.44 1mi8A1 THR 138 HG23 0.09 0.03 -0.05 -0.04 1.22 1.24 1mi8A1 VAL 139 H 0.12 0.22 0.03 -0.55 8.24 8.06 1mi8A1 VAL 139 HA -0.08 0.28 0.95 -0.75 4.13 4.53 1mi8A1 VAL 139 HB -0.06 0.03 -0.21 -0.04 2.12 1.84 1mi8A1 VAL 139 HG13 0.08 -0.01 -0.02 -0.04 0.97 0.99 1mi8A1 VAL 139 HG23 -0.06 0.07 -0.10 -0.04 0.95 0.82 1mi8A1 PRO 140 HA -0.11 0.01 0.46 -0.51 4.44 4.29 1mi8A1 PRO 140 HB2 -0.07 0.03 0.11 -0.04 2.28 2.31 1mi8A1 PRO 140 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 1mi8A1 PRO 140 HG2 -0.03 0.05 0.04 -0.04 2.03 2.05 1mi8A1 PRO 140 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 1mi8A1 PRO 140 HD2 -0.07 0.24 0.17 -0.04 3.68 3.97 1mi8A1 PRO 140 HD3 -0.00 -0.01 -0.27 -0.04 3.65 3.33 1mi8A1 GLY 141 H -0.45 0.15 0.16 -0.55 8.43 7.74 1mi8A1 GLY 141 HA2 -0.13 -0.01 0.39 -0.51 4.01 3.75 1mi8A1 GLY 141 HA3 -0.14 0.19 0.80 -0.51 4.01 4.36 1mi8A1 PRO 142 HA -0.02 0.11 0.73 -0.51 4.44 4.76 1mi8A1 PRO 142 HB2 0.05 0.05 -0.00 -0.04 2.28 2.34 1mi8A1 PRO 142 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 1mi8A1 PRO 142 HG2 -0.03 0.01 -0.01 -0.04 2.03 1.95 1mi8A1 PRO 142 HG3 -0.00 0.04 -0.05 -0.04 2.03 1.98 1mi8A1 PRO 142 HD2 -0.13 0.44 0.05 -0.04 3.68 4.00 1mi8A1 PRO 142 HD3 -0.07 0.05 0.14 -0.04 3.65 3.73 1mi8A1 HIS 143 H -0.33 0.40 -0.18 -0.55 8.41 7.75 1mi8A1 HIS 143 HA -0.07 0.05 0.39 -0.75 4.63 4.24 1mi8A1 HIS 143 HB2 -0.23 0.13 -0.09 -0.04 3.26 3.03 1mi8A1 HIS 143 HB3 -0.30 -0.01 0.20 -0.04 3.20 3.05 1mi8A1 HIS 143 HD2 -0.00 0.05 -0.08 -0.04 6.97 6.89 1mi8A1 HIS 143 HE1 -0.00 -0.07 -0.03 -0.04 7.75 7.59 1mi8A1 ASN 144 H 0.04 0.23 -0.12 -0.55 8.53 8.13 1mi8A1 ASN 144 HA -0.07 0.07 0.60 -0.75 4.76 4.60 1mi8A1 ASN 144 HB2 0.21 0.08 0.02 -0.04 2.88 3.15 1mi8A1 ASN 144 HB3 -0.08 0.10 -0.14 -0.04 2.79 2.62 1mi8A1 ASN 144 HD21 0.18 0.34 0.07 -0.04 7.03 7.57 1mi8A1 ASN 144 HD22 0.17 0.39 -0.16 -0.04 7.74 8.10 1mi8A1 PHE 145 H -0.21 0.80 0.38 -0.55 8.34 8.75 1mi8A1 PHE 145 HA 0.10 0.31 0.59 -0.75 4.62 4.86 1mi8A1 PHE 145 HB2 0.07 -0.04 0.07 -0.04 3.15 3.21 1mi8A1 PHE 145 HB3 0.03 0.07 -0.10 -0.04 3.06 3.02 1mi8A1 PHE 145 HD2 0.03 0.01 -0.46 -0.04 7.28 6.83 1mi8A1 PHE 145 HE2 0.03 -0.03 -0.18 -0.04 7.38 7.16 1mi8A1 PHE 145 HZ 0.02 -0.03 -0.10 -0.04 7.32 7.17 1mi8A1 VAL 146 H 0.30 0.23 0.29 -0.55 8.24 8.52 1mi8A1 VAL 146 HA 0.05 0.36 0.81 -0.75 4.13 4.59 1mi8A1 VAL 146 HB 0.26 -0.09 0.23 -0.04 2.12 2.47 1mi8A1 VAL 146 HG13 0.09 -0.02 -0.21 -0.04 0.97 0.79 1mi8A1 VAL 146 HG23 0.15 0.08 -0.16 -0.04 0.95 0.98 1mi8A1 ALA 147 H 0.02 0.78 0.33 -0.55 8.40 8.99 1mi8A1 ALA 147 HA 0.14 0.27 0.78 -0.75 4.34 4.77 1mi8A1 ALA 147 HB3 0.14 -0.00 -0.13 -0.04 1.41 1.38 1mi8A1 ASN 148 H 0.07 0.66 0.27 -0.55 8.53 8.99 1mi8A1 ASN 148 HA 0.04 0.02 0.40 -0.75 4.76 4.47 1mi8A1 ASN 148 HB2 0.06 0.06 -0.15 -0.04 2.88 2.81 1mi8A1 ASN 148 HB3 0.04 0.16 0.33 -0.04 2.79 3.28 1mi8A1 ASN 148 HD21 0.03 -0.09 0.06 -0.04 7.03 6.99 1mi8A1 ASN 148 HD22 0.04 0.37 0.35 -0.04 7.74 8.46 1mi8A1 ASP 149 H 0.06 0.02 -0.38 -0.55 8.40 7.55 1mi8A1 ASP 149 HA 0.03 -0.04 0.15 -0.75 4.63 4.02 1mi8A1 ASP 149 HB2 0.02 0.17 -0.30 -0.04 2.71 2.56 1mi8A1 ASP 149 HB3 -0.00 0.05 0.17 -0.04 2.70 2.87 1mi8A1 ILE 150 H 0.05 0.28 -0.30 -0.55 8.25 7.73 1mi8A1 ILE 150 HA 0.02 0.15 0.92 -0.75 4.18 4.52 1mi8A1 ILE 150 HB 0.13 0.06 -0.05 -0.04 1.89 1.99 1mi8A1 ILE 150 HG12 0.04 -0.02 -0.17 -0.04 1.49 1.31 1mi8A1 ILE 150 HG13 0.05 0.26 -0.40 -0.04 1.21 1.08 1mi8A1 ILE 150 HG23 0.25 0.03 -0.12 -0.04 0.93 1.04 1mi8A1 ILE 150 HD13 0.08 -0.05 -0.29 -0.04 0.88 0.57 1mi8A1 ILE 151 H 0.01 0.55 0.27 -0.55 8.25 8.53 1mi8A1 ILE 151 HA 0.01 0.06 0.52 -0.75 4.18 4.02 1mi8A1 ILE 151 HB -0.05 0.05 0.17 -0.04 1.89 2.02 1mi8A1 ILE 151 HG12 -0.10 0.02 -0.28 -0.04 1.49 1.09 1mi8A1 ILE 151 HG13 -0.17 -0.04 -0.27 -0.04 1.21 0.69 1mi8A1 ILE 151 HG23 0.11 -0.02 -0.22 -0.04 0.93 0.76 1mi8A1 ILE 151 HD13 -0.00 -0.02 -0.28 -0.04 0.88 0.54 1mi8A1 VAL 152 H -0.16 0.71 0.43 -0.55 8.24 8.68 1mi8A1 VAL 152 HA -0.05 0.22 1.04 -0.75 4.13 4.59 1mi8A1 VAL 152 HB -0.23 0.01 0.07 -0.04 2.12 1.92 1mi8A1 VAL 152 HG13 -0.16 0.01 -0.32 -0.04 0.97 0.46 1mi8A1 VAL 152 HG23 -0.93 0.04 -0.10 -0.04 0.95 -0.08 1mi8A1 HIS 153 H -0.19 0.53 0.29 -0.55 8.41 8.49 1mi8A1 HIS 153 HA -0.56 0.12 0.64 -0.75 4.63 4.08 1mi8A1 HIS 153 HB2 -1.08 -0.04 0.10 -0.04 3.26 2.21 1mi8A1 HIS 153 HB3 -0.68 -0.14 0.13 -0.04 3.20 2.47 1mi8A1 HIS 153 HD2 -2.71 -0.11 -0.00 -0.04 6.97 4.10 1mi8A1 HIS 153 HE1 -0.31 0.02 0.02 -0.04 7.75 7.45 1mi8A1 ALA 154 H -0.51 0.82 0.30 -0.55 8.40 8.46 1mi8A1 ALA 154 HA 0.39 0.10 0.78 -0.75 4.34 4.85 1mi8A1 ALA 154 HB3 0.21 -0.01 -0.09 -0.04 1.41 1.48 1mi8A1 SER 155 H 0.18 0.55 0.31 -0.55 8.46 8.96 1mi8A1 SER 155 HA 0.15 0.02 0.33 -0.75 4.49 4.24 1mi8A1 SER 155 HB2 0.34 0.03 -0.11 -0.04 3.95 4.17 1mi8A1 SER 155 HB3 0.17 -0.13 0.05 -0.04 3.93 3.98 1mi8A1 ILE 156 H 0.05 0.19 0.07 -0.55 8.25 8.01 1mi8A1 ILE 156 HA -0.03 0.05 0.21 -0.75 4.18 3.65 1mi8A1 ILE 156 HB -0.10 0.17 0.24 -0.04 1.89 2.16 1mi8A1 ILE 156 HG12 -0.02 0.00 -0.06 -0.04 1.49 1.37 1mi8A1 ILE 156 HG13 -0.00 -0.08 -0.46 -0.04 1.21 0.62 1mi8A1 ILE 156 HG23 -0.07 -0.01 0.04 -0.04 0.93 0.85 1mi8A1 ILE 156 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.74