============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 11 1.000 3.170 -8.666 -2.358 -99.200 -91.000 PHE 27 1.000 5.778 -1.693 -3.140 -99.200 -91.000 TRP 31 1.040 16.090 5.436 2.960 -99.200 -91.000 TRP6 31 1.020 16.874 7.158 1.482 -99.200 -91.000 PHE 41 1.000 -2.929 13.856 3.616 -99.200 -91.000 PHE 42 1.000 -1.043 3.330 2.299 -99.200 -91.000 HIS 43 0.900 -1.615 5.427 10.212 -99.200 -91.000 TYR 49 0.840 -12.452 5.281 2.141 -99.200 -91.000 PHE 54 1.000 -6.081 1.784 3.250 -99.200 -91.000 PHE 77 1.000 0.281 5.785 -2.799 -99.200 -91.000 PHE 79 1.000 -4.577 1.363 -5.890 -99.200 -91.000 PHE 80 1.000 -0.223 -6.254 -5.878 -99.200 -91.000 PHE 89 1.000 -2.086 6.453 -7.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mdkA16 MET 1 HA 0.03 -0.15 0.27 -0.75 4.52 3.91 1mdkA16 MET 1 HB2 0.00 0.01 0.08 -0.04 2.15 2.20 1mdkA16 MET 1 HB3 0.01 -0.00 -0.01 -0.04 2.03 1.99 1mdkA16 MET 1 HG2 0.00 -0.04 0.04 -0.04 2.63 2.60 1mdkA16 MET 1 HG3 0.01 -0.06 0.09 -0.04 2.56 2.55 1mdkA16 MET 1 HE3 0.00 -0.03 0.07 -0.04 2.10 2.10 1mdkA16 VAL 2 H 0.04 0.00 0.14 -0.55 8.24 7.87 1mdkA16 VAL 2 HA 0.12 0.38 0.84 -0.75 4.13 4.71 1mdkA16 VAL 2 HB 0.09 -0.08 0.02 -0.04 2.12 2.11 1mdkA16 VAL 2 HG13 0.15 -0.02 -0.10 -0.04 0.97 0.96 1mdkA16 VAL 2 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 1mdkA16 LYS 3 H 0.10 0.26 0.18 -0.55 8.42 8.42 1mdkA16 LYS 3 HA 0.04 0.05 0.66 -0.75 4.32 4.31 1mdkA16 LYS 3 HB2 0.02 0.18 -0.29 -0.04 1.87 1.74 1mdkA16 LYS 3 HB3 0.03 -0.08 0.03 -0.04 1.79 1.73 1mdkA16 LYS 3 HG2 0.01 -0.01 -0.17 -0.04 1.46 1.25 1mdkA16 LYS 3 HG3 0.01 0.01 0.07 -0.04 1.46 1.50 1mdkA16 LYS 3 HD2 -0.01 0.08 -0.07 -0.04 1.69 1.65 1mdkA16 LYS 3 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.51 1mdkA16 LYS 3 HE2 -0.03 0.01 -0.12 -0.04 2.99 2.81 1mdkA16 LYS 3 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1mdkA16 GLN 4 H 0.03 0.17 0.11 -0.55 8.47 8.24 1mdkA16 GLN 4 HA 0.03 0.08 0.72 -0.75 4.36 4.44 1mdkA16 GLN 4 HB2 0.03 0.03 0.01 -0.04 2.15 2.18 1mdkA16 GLN 4 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1mdkA16 GLN 4 HG2 0.01 -0.08 -0.40 -0.04 2.40 1.89 1mdkA16 GLN 4 HG3 0.00 -0.02 -0.14 -0.04 2.39 2.19 1mdkA16 GLN 4 HE21 0.00 -0.05 -0.10 -0.04 6.97 6.78 1mdkA16 GLN 4 HE22 0.01 0.01 -0.06 -0.04 7.69 7.62 1mdkA16 ILE 5 H -0.01 0.39 0.21 -0.55 8.25 8.30 1mdkA16 ILE 5 HA 0.02 0.11 0.84 -0.75 4.18 4.39 1mdkA16 ILE 5 HB -0.02 -0.03 0.28 -0.04 1.89 2.07 1mdkA16 ILE 5 HG12 0.00 0.12 0.12 -0.04 1.49 1.69 1mdkA16 ILE 5 HG13 0.10 -0.03 -0.06 -0.04 1.21 1.18 1mdkA16 ILE 5 HG23 0.10 -0.06 -0.15 -0.04 0.93 0.78 1mdkA16 ILE 5 HD13 0.02 0.05 -0.44 -0.04 0.88 0.47 1mdkA16 GLU 6 H 0.01 0.24 0.13 -0.55 8.60 8.44 1mdkA16 GLU 6 HA 0.00 0.12 0.74 -0.75 4.29 4.39 1mdkA16 GLU 6 HB2 0.01 0.02 0.03 -0.04 2.09 2.10 1mdkA16 GLU 6 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 1mdkA16 GLU 6 HG2 0.01 -0.01 -0.18 -0.04 2.34 2.11 1mdkA16 GLU 6 HG3 0.01 0.04 -0.13 -0.04 2.34 2.22 1mdkA16 SER 7 H 0.02 0.10 0.03 -0.55 8.46 8.07 1mdkA16 SER 7 HA 0.01 0.17 0.67 -0.75 4.49 4.59 1mdkA16 SER 7 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 1mdkA16 SER 7 HB3 0.01 0.20 -0.17 -0.04 3.93 3.94 1mdkA16 LYS 8 H 0.01 0.24 0.12 -0.55 8.42 8.24 1mdkA16 LYS 8 HA 0.04 0.08 0.33 -0.75 4.32 4.01 1mdkA16 LYS 8 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 1mdkA16 LYS 8 HB3 0.02 0.05 0.01 -0.04 1.79 1.83 1mdkA16 LYS 8 HG2 0.07 -0.03 0.01 -0.04 1.46 1.47 1mdkA16 LYS 8 HG3 -0.03 0.04 -0.01 -0.04 1.46 1.42 1mdkA16 LYS 8 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.66 1mdkA16 LYS 8 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 1mdkA16 LYS 8 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1mdkA16 LYS 8 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 1mdkA16 THR 9 H 0.03 0.03 -0.41 -0.55 8.28 7.38 1mdkA16 THR 9 HA 0.03 0.12 0.38 -0.75 4.39 4.17 1mdkA16 THR 9 HB 0.02 -0.06 0.03 -0.04 4.32 4.27 1mdkA16 THR 9 HG23 0.01 0.03 -0.08 -0.04 1.22 1.14 1mdkA16 ALA 10 H 0.04 0.13 -0.16 -0.55 8.40 7.85 1mdkA16 ALA 10 HA 0.00 0.12 0.42 -0.75 4.34 4.12 1mdkA16 ALA 10 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 1mdkA16 PHE 11 H 0.15 0.20 -0.46 -0.55 8.34 7.68 1mdkA16 PHE 11 HA -0.08 0.06 0.35 -0.75 4.62 4.20 1mdkA16 PHE 11 HB2 -0.05 -0.09 0.06 -0.04 3.15 3.02 1mdkA16 PHE 11 HB3 -0.06 0.11 0.21 -0.04 3.06 3.29 1mdkA16 PHE 11 HD2 -0.11 -0.02 -0.07 -0.04 7.28 7.04 1mdkA16 PHE 11 HE2 -0.23 0.03 -0.12 -0.04 7.38 7.02 1mdkA16 PHE 11 HZ -1.23 0.05 -0.14 -0.04 7.32 5.95 1mdkA16 GLN 12 H 0.14 0.34 0.02 -0.55 8.47 8.42 1mdkA16 GLN 12 HA -0.30 0.05 0.35 -0.75 4.36 3.71 1mdkA16 GLN 12 HB2 -0.00 0.03 0.10 -0.04 2.15 2.24 1mdkA16 GLN 12 HB3 -0.04 0.03 0.02 -0.04 2.02 2.00 1mdkA16 GLN 12 HG2 0.20 -0.03 0.12 -0.04 2.40 2.65 1mdkA16 GLN 12 HG3 0.07 0.00 0.04 -0.04 2.39 2.46 1mdkA16 GLN 12 HE21 0.14 -0.03 -0.00 -0.04 6.97 7.04 1mdkA16 GLN 12 HE22 0.12 0.06 -0.01 -0.04 7.69 7.83 1mdkA16 GLU 13 H -0.05 0.35 -0.32 -0.55 8.60 8.04 1mdkA16 GLU 13 HA -0.06 0.01 0.36 -0.75 4.29 3.85 1mdkA16 GLU 13 HB2 -0.03 0.03 0.12 -0.04 2.09 2.18 1mdkA16 GLU 13 HB3 -0.03 -0.00 -0.03 -0.04 1.99 1.89 1mdkA16 GLU 13 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.32 1mdkA16 GLU 13 HG3 -0.01 -0.06 -0.02 -0.04 2.34 2.21 1mdkA16 ALA 14 H -0.13 0.50 -0.37 -0.55 8.40 7.85 1mdkA16 ALA 14 HA -0.08 0.01 0.34 -0.75 4.34 3.86 1mdkA16 ALA 14 HB3 -0.15 0.03 0.06 -0.04 1.41 1.31 1mdkA16 LEU 15 H -0.33 0.40 -0.17 -0.55 8.37 7.73 1mdkA16 LEU 15 HA -0.15 0.06 0.33 -0.75 4.35 3.84 1mdkA16 LEU 15 HB2 -0.22 0.09 0.07 -0.04 1.64 1.54 1mdkA16 LEU 15 HB3 -0.17 -0.18 -0.01 -0.04 1.64 1.24 1mdkA16 LEU 15 HG -0.74 0.25 0.04 -0.04 1.64 1.14 1mdkA16 LEU 15 HD13 -0.78 -0.03 -0.10 -0.04 0.93 -0.02 1mdkA16 LEU 15 HD23 -0.48 -0.03 -0.17 -0.04 0.89 0.16 1mdkA16 ASP 16 H -0.12 0.55 -0.09 -0.55 8.40 8.18 1mdkA16 ASP 16 HA -0.05 0.05 0.39 -0.75 4.63 4.27 1mdkA16 ASP 16 HB2 -0.05 -0.02 0.07 -0.04 2.71 2.67 1mdkA16 ASP 16 HB3 -0.05 0.03 0.08 -0.04 2.70 2.73 1mdkA16 ALA 17 H -0.07 0.63 -0.23 -0.55 8.40 8.19 1mdkA16 ALA 17 HA -0.03 0.02 0.54 -0.75 4.34 4.12 1mdkA16 ALA 17 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.39 1mdkA16 ALA 18 H -0.06 0.28 -0.52 -0.55 8.40 7.55 1mdkA16 ALA 18 HA -0.04 0.02 0.37 -0.75 4.34 3.93 1mdkA16 ALA 18 HB3 -0.05 0.03 0.02 -0.04 1.41 1.37 1mdkA16 GLY 19 H -0.03 0.19 -0.90 -0.55 8.43 7.15 1mdkA16 GLY 19 HA2 -0.02 0.01 0.31 -0.51 4.01 3.81 1mdkA16 GLY 19 HA3 -0.02 -0.03 0.48 -0.51 4.01 3.94 1mdkA16 ASP 20 H -0.01 0.07 0.33 -0.55 8.40 8.24 1mdkA16 ASP 20 HA 0.00 0.07 0.76 -0.75 4.63 4.71 1mdkA16 ASP 20 HB2 -0.00 -0.02 -0.12 -0.04 2.71 2.53 1mdkA16 ASP 20 HB3 -0.00 -0.01 0.02 -0.04 2.70 2.67 1mdkA16 LYS 21 H -0.02 0.11 0.26 -0.55 8.42 8.21 1mdkA16 LYS 21 HA -0.01 0.05 0.54 -0.75 4.32 4.15 1mdkA16 LYS 21 HB2 -0.04 0.08 0.19 -0.04 1.87 2.06 1mdkA16 LYS 21 HB3 -0.05 0.04 0.29 -0.04 1.79 2.03 1mdkA16 LYS 21 HG2 -0.01 0.02 0.17 -0.04 1.46 1.60 1mdkA16 LYS 21 HG3 -0.01 -0.19 0.14 -0.04 1.46 1.35 1mdkA16 LYS 21 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.65 1mdkA16 LYS 21 HD3 -0.03 0.18 -0.08 -0.04 1.68 1.71 1mdkA16 LYS 21 HE2 -0.00 0.00 0.11 -0.04 2.99 3.06 1mdkA16 LYS 21 HE3 -0.01 -0.11 0.06 -0.04 2.99 2.89 1mdkA16 LEU 22 H -0.03 0.10 0.25 -0.55 8.37 8.14 1mdkA16 LEU 22 HA 0.03 0.13 0.48 -0.75 4.35 4.24 1mdkA16 LEU 22 HB2 -0.01 0.04 0.16 -0.04 1.64 1.79 1mdkA16 LEU 22 HB3 -0.03 -0.08 -0.02 -0.04 1.64 1.47 1mdkA16 LEU 22 HG 0.06 0.21 -0.02 -0.04 1.64 1.85 1mdkA16 LEU 22 HD13 0.10 -0.02 -0.14 -0.04 0.93 0.83 1mdkA16 LEU 22 HD23 0.21 0.02 -0.00 -0.04 0.89 1.07 1mdkA16 VAL 23 H 0.07 0.18 0.19 -0.55 8.24 8.13 1mdkA16 VAL 23 HA -0.10 0.34 0.86 -0.75 4.13 4.48 1mdkA16 VAL 23 HB 0.13 -0.10 0.15 -0.04 2.12 2.25 1mdkA16 VAL 23 HG13 0.01 -0.03 -0.23 -0.04 0.97 0.67 1mdkA16 VAL 23 HG23 -0.01 0.06 -0.31 -0.04 0.95 0.65 1mdkA16 VAL 24 H -0.11 0.60 0.26 -0.55 8.24 8.44 1mdkA16 VAL 24 HA -0.40 0.24 0.99 -0.75 4.13 4.21 1mdkA16 VAL 24 HB 0.44 -0.01 0.08 -0.04 2.12 2.59 1mdkA16 VAL 24 HG13 -0.54 -0.01 -0.10 -0.04 0.97 0.28 1mdkA16 VAL 24 HG23 -0.07 0.02 -0.11 -0.04 0.95 0.75 1mdkA16 VAL 25 H -0.03 0.63 0.37 -0.55 8.24 8.67 1mdkA16 VAL 25 HA 0.13 0.10 0.80 -0.75 4.13 4.42 1mdkA16 VAL 25 HB 0.34 -0.06 0.07 -0.04 2.12 2.42 1mdkA16 VAL 25 HG13 -0.20 -0.03 -0.25 -0.04 0.97 0.46 1mdkA16 VAL 25 HG23 0.38 0.09 -0.18 -0.04 0.95 1.20 1mdkA16 ASP 26 H -0.23 0.34 -0.01 -0.55 8.40 7.95 1mdkA16 ASP 26 HA -0.77 0.17 0.79 -0.75 4.63 4.06 1mdkA16 ASP 26 HB2 -2.36 0.08 -0.03 -0.04 2.71 0.36 1mdkA16 ASP 26 HB3 -0.63 0.05 0.27 -0.04 2.70 2.35 1mdkA16 PHE 27 H -0.14 0.47 0.03 -0.55 8.34 8.15 1mdkA16 PHE 27 HA -0.16 0.14 0.66 -0.75 4.62 4.51 1mdkA16 PHE 27 HB2 -0.23 -0.04 0.33 -0.04 3.15 3.17 1mdkA16 PHE 27 HB3 -0.14 -0.03 0.13 -0.04 3.06 2.98 1mdkA16 PHE 27 HD2 -0.12 0.12 -0.07 -0.04 7.28 7.17 1mdkA16 PHE 27 HE2 0.00 -0.02 -0.23 -0.04 7.38 7.09 1mdkA16 PHE 27 HZ -0.09 0.05 -0.17 -0.04 7.32 7.06 1mdkA16 SER 28 H -0.19 0.50 0.19 -0.55 8.46 8.42 1mdkA16 SER 28 HA -0.15 0.07 0.85 -0.75 4.49 4.49 1mdkA16 SER 28 HB2 -0.14 0.06 -0.06 -0.04 3.95 3.77 1mdkA16 SER 28 HB3 -0.14 -0.01 -0.24 -0.04 3.93 3.50 1mdkA16 ALA 29 H -0.23 0.13 0.13 -0.55 8.40 7.88 1mdkA16 ALA 29 HA -0.10 0.02 0.80 -0.75 4.34 4.31 1mdkA16 ALA 29 HB3 -0.63 0.00 0.07 -0.04 1.41 0.81 1mdkA16 THR 30 H -0.02 0.11 0.20 -0.55 8.28 8.01 1mdkA16 THR 30 HA -0.06 0.16 0.41 -0.75 4.39 4.15 1mdkA16 THR 30 HB 0.02 0.00 0.11 -0.04 4.32 4.41 1mdkA16 THR 30 HG23 0.14 -0.03 -0.03 -0.04 1.22 1.26 1mdkA16 TRP 31 H -0.02 -0.06 -0.20 -0.55 7.97 7.15 1mdkA16 TRP 31 HA -0.00 0.21 0.56 -0.75 4.62 4.64 1mdkA16 TRP 31 HB2 -0.00 0.07 0.07 -0.04 3.23 3.33 1mdkA16 TRP 31 HB3 -0.00 -0.01 0.03 -0.04 3.23 3.20 1mdkA16 TRP 31 HD1 -0.01 -0.08 0.01 -0.04 7.22 7.10 1mdkA16 TRP 31 HE1 -0.01 -0.00 -0.07 -0.04 10.20 10.08 1mdkA16 TRP 31 HE3 -0.00 0.03 -0.17 -0.04 7.59 7.41 1mdkA16 TRP 31 HZ2 -0.00 0.04 -0.06 -0.04 7.44 7.37 1mdkA16 TRP 31 HZ3 -0.00 0.02 -0.03 -0.04 7.13 7.09 1mdkA16 TRP 31 HH2 -0.00 0.04 -0.03 -0.04 7.19 7.16 1mdkA16 CYS 32 H -0.83 0.03 -0.51 -0.55 8.50 6.65 1mdkA16 CYS 32 HA -0.65 0.16 0.74 -0.75 4.58 4.09 1mdkA16 CYS 32 HB2 -1.80 -0.06 0.04 -0.04 2.97 1.12 1mdkA16 CYS 32 HB3 -0.63 -0.12 0.12 -0.04 2.97 2.30 1mdkA16 GLY 33 H -0.14 0.20 0.15 -0.55 8.43 8.09 1mdkA16 GLY 33 HA2 -0.07 0.13 0.37 -0.51 4.01 3.92 1mdkA16 GLY 33 HA3 -0.05 0.09 0.30 -0.51 4.01 3.84 1mdkA16 PRO 34 HA -0.04 0.11 0.34 -0.51 4.44 4.35 1mdkA16 PRO 34 HB2 -0.09 0.04 0.01 -0.04 2.28 2.19 1mdkA16 PRO 34 HB3 -0.04 0.08 0.10 -0.04 2.02 2.12 1mdkA16 PRO 34 HG2 -0.09 0.05 0.07 -0.04 2.03 2.03 1mdkA16 PRO 34 HG3 -0.04 0.10 0.09 -0.04 2.03 2.14 1mdkA16 PRO 34 HD2 -0.17 -0.05 0.09 -0.04 3.68 3.51 1mdkA16 PRO 34 HD3 -0.06 0.17 0.19 -0.04 3.65 3.91 1mdkA16 ALA 35 H -0.18 0.07 -0.42 -0.55 8.40 7.33 1mdkA16 ALA 35 HA -0.09 0.13 0.47 -0.75 4.34 4.09 1mdkA16 ALA 35 HB3 -0.19 0.03 0.08 -0.04 1.41 1.28 1mdkA16 LYS 36 H -0.15 0.43 -0.02 -0.55 8.42 8.13 1mdkA16 LYS 36 HA -0.04 -0.04 0.33 -0.75 4.32 3.81 1mdkA16 LYS 36 HB2 -0.10 0.13 0.14 -0.04 1.87 2.00 1mdkA16 LYS 36 HB3 -0.06 0.07 0.05 -0.04 1.79 1.81 1mdkA16 LYS 36 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.41 1mdkA16 LYS 36 HG3 -0.03 -0.08 0.05 -0.04 1.46 1.36 1mdkA16 LYS 36 HD2 -0.03 0.14 0.06 -0.04 1.69 1.81 1mdkA16 LYS 36 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 1mdkA16 LYS 36 HE2 -0.02 -0.06 0.00 -0.04 2.99 2.88 1mdkA16 LYS 36 HE3 -0.01 0.01 0.00 -0.04 2.99 2.96 1mdkA16 MET 37 H -0.04 0.35 -0.78 -0.55 8.47 7.45 1mdkA16 MET 37 HA 0.02 0.01 0.39 -0.75 4.52 4.18 1mdkA16 MET 37 HB2 -0.01 -0.00 -0.03 -0.04 2.15 2.06 1mdkA16 MET 37 HB3 -0.01 0.19 0.07 -0.04 2.03 2.24 1mdkA16 MET 37 HG2 0.03 -0.03 -0.11 -0.04 2.63 2.47 1mdkA16 MET 37 HG3 0.03 -0.02 0.11 -0.04 2.56 2.64 1mdkA16 MET 37 HE3 0.02 -0.00 0.00 -0.04 2.10 2.07 1mdkA16 ILE 38 H 0.03 0.53 -0.42 -0.55 8.25 7.85 1mdkA16 ILE 38 HA 0.15 0.13 0.71 -0.75 4.18 4.42 1mdkA16 ILE 38 HB 0.11 0.10 0.10 -0.04 1.89 2.16 1mdkA16 ILE 38 HG12 0.01 -0.03 -0.02 -0.04 1.49 1.40 1mdkA16 ILE 38 HG13 0.03 0.12 -0.03 -0.04 1.21 1.29 1mdkA16 ILE 38 HG23 0.18 -0.05 0.13 -0.04 0.93 1.14 1mdkA16 ILE 38 HD13 0.08 -0.02 0.05 -0.04 0.88 0.95 1mdkA16 LYS 39 H 0.09 0.53 -0.42 -0.55 8.42 8.07 1mdkA16 LYS 39 HA 0.20 -0.02 0.51 -0.75 4.32 4.25 1mdkA16 LYS 39 HB2 0.06 -0.07 0.05 -0.04 1.87 1.87 1mdkA16 LYS 39 HB3 0.04 0.06 0.12 -0.04 1.79 1.97 1mdkA16 LYS 39 HG2 0.02 0.17 0.05 -0.04 1.46 1.67 1mdkA16 LYS 39 HG3 0.02 0.00 -0.28 -0.04 1.46 1.17 1mdkA16 LYS 39 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.57 1mdkA16 LYS 39 HD3 -0.10 -0.04 -0.09 -0.04 1.68 1.41 1mdkA16 LYS 39 HE2 -0.01 0.07 0.03 -0.04 2.99 3.04 1mdkA16 LYS 39 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.88 1mdkA16 PRO 40 HA 0.04 0.09 0.32 -0.51 4.44 4.38 1mdkA16 PRO 40 HB2 -0.07 0.03 -0.04 -0.04 2.28 2.15 1mdkA16 PRO 40 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1mdkA16 PRO 40 HG2 0.18 0.08 0.03 -0.04 2.03 2.29 1mdkA16 PRO 40 HG3 0.07 0.04 0.04 -0.04 2.03 2.13 1mdkA16 PRO 40 HD2 0.25 0.08 -0.22 -0.04 3.68 3.75 1mdkA16 PRO 40 HD3 0.10 0.13 0.03 -0.04 3.65 3.87 1mdkA16 PHE 41 H 0.35 0.18 -0.97 -0.55 8.34 7.35 1mdkA16 PHE 41 HA 0.03 0.20 0.78 -0.75 4.62 4.87 1mdkA16 PHE 41 HB2 0.11 0.07 0.14 -0.04 3.15 3.43 1mdkA16 PHE 41 HB3 0.07 0.02 0.00 -0.04 3.06 3.11 1mdkA16 PHE 41 HD2 0.05 0.00 -0.12 -0.04 7.28 7.16 1mdkA16 PHE 41 HE2 0.03 0.02 -0.06 -0.04 7.38 7.33 1mdkA16 PHE 41 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 1mdkA16 PHE 42 H 0.42 0.29 0.13 -0.55 8.34 8.63 1mdkA16 PHE 42 HA -0.03 0.05 0.32 -0.75 4.62 4.20 1mdkA16 PHE 42 HB2 0.28 -0.02 0.11 -0.04 3.15 3.49 1mdkA16 PHE 42 HB3 0.14 -0.01 0.13 -0.04 3.06 3.28 1mdkA16 PHE 42 HD2 0.12 -0.04 -0.09 -0.04 7.28 7.23 1mdkA16 PHE 42 HE2 0.21 0.05 -0.12 -0.04 7.38 7.48 1mdkA16 PHE 42 HZ 0.23 0.11 0.07 -0.04 7.32 7.69 1mdkA16 HIS 43 H 0.25 0.24 -0.19 -0.55 8.41 8.17 1mdkA16 HIS 43 HA -0.37 0.09 0.40 -0.75 4.63 3.99 1mdkA16 HIS 43 HB2 0.04 -0.06 0.04 -0.04 3.26 3.23 1mdkA16 HIS 43 HB3 0.02 0.27 0.09 -0.04 3.20 3.54 1mdkA16 HIS 43 HD2 -0.01 -0.03 -0.03 -0.04 6.97 6.85 1mdkA16 HIS 43 HE1 -0.04 -0.00 -0.09 -0.04 7.75 7.58 1mdkA16 SER 44 H -0.02 0.13 -0.55 -0.55 8.46 7.47 1mdkA16 SER 44 HA -0.19 0.01 0.38 -0.75 4.49 3.93 1mdkA16 SER 44 HB2 -0.11 0.07 0.15 -0.04 3.95 4.02 1mdkA16 SER 44 HB3 -0.16 0.08 0.22 -0.04 3.93 4.04 1mdkA16 LEU 45 H -0.27 0.61 -0.19 -0.55 8.37 7.98 1mdkA16 LEU 45 HA -0.04 -0.07 0.29 -0.75 4.35 3.78 1mdkA16 LEU 45 HB2 -0.95 0.20 -0.05 -0.04 1.64 0.79 1mdkA16 LEU 45 HB3 0.08 -0.03 0.00 -0.04 1.64 1.65 1mdkA16 LEU 45 HG -0.13 0.22 -0.07 -0.04 1.64 1.62 1mdkA16 LEU 45 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1mdkA16 LEU 45 HD23 0.13 -0.02 -0.07 -0.04 0.89 0.88 1mdkA16 SER 46 H -0.50 0.32 -1.17 -0.55 8.46 6.56 1mdkA16 SER 46 HA 0.11 0.14 0.25 -0.75 4.49 4.24 1mdkA16 SER 46 HB2 -0.41 -0.01 0.08 -0.04 3.95 3.57 1mdkA16 SER 46 HB3 -0.12 -0.06 0.02 -0.04 3.93 3.72 1mdkA16 GLU 47 H -0.17 0.64 -0.13 -0.55 8.60 8.40 1mdkA16 GLU 47 HA -0.05 0.15 0.69 -0.75 4.29 4.33 1mdkA16 GLU 47 HB2 -0.09 0.01 0.01 -0.04 2.09 1.98 1mdkA16 GLU 47 HB3 -0.06 -0.04 0.09 -0.04 1.99 1.93 1mdkA16 GLU 47 HG2 -0.10 0.02 -0.11 -0.04 2.34 2.12 1mdkA16 GLU 47 HG3 -0.17 0.09 0.07 -0.04 2.34 2.29 1mdkA16 LYS 48 H -0.07 0.20 -0.21 -0.55 8.42 7.79 1mdkA16 LYS 48 HA -0.16 0.11 0.66 -0.75 4.32 4.18 1mdkA16 LYS 48 HB2 -0.10 -0.03 -0.00 -0.04 1.87 1.70 1mdkA16 LYS 48 HB3 -0.06 0.01 0.01 -0.04 1.79 1.71 1mdkA16 LYS 48 HG2 -0.48 0.02 0.07 -0.04 1.46 1.03 1mdkA16 LYS 48 HG3 -0.17 -0.01 0.06 -0.04 1.46 1.30 1mdkA16 LYS 48 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.62 1mdkA16 LYS 48 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.53 1mdkA16 LYS 48 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1mdkA16 LYS 48 HE3 -0.07 0.01 -0.03 -0.04 2.99 2.86 1mdkA16 TYR 49 H 0.11 0.61 -0.23 -0.55 8.29 8.23 1mdkA16 TYR 49 HA 0.05 0.10 0.79 -0.75 4.56 4.74 1mdkA16 TYR 49 HB2 0.30 0.12 0.07 -0.04 3.06 3.51 1mdkA16 TYR 49 HB3 0.13 -0.07 0.13 -0.04 2.98 3.13 1mdkA16 TYR 49 HD2 0.07 -0.04 -0.06 -0.04 7.15 7.08 1mdkA16 TYR 49 HE2 0.05 -0.04 -0.04 -0.04 6.85 6.77 1mdkA16 SER 50 H 0.03 0.18 -0.19 -0.55 8.46 7.94 1mdkA16 SER 50 HA 0.07 0.33 0.50 -0.75 4.49 4.64 1mdkA16 SER 50 HB2 0.01 -0.01 0.16 -0.04 3.95 4.08 1mdkA16 SER 50 HB3 0.01 0.05 0.13 -0.04 3.93 4.07 1mdkA16 ASN 51 H 0.11 -0.08 -0.79 -0.55 8.53 7.23 1mdkA16 ASN 51 HA 0.01 0.14 0.65 -0.75 4.76 4.82 1mdkA16 ASN 51 HB2 0.05 -0.05 0.01 -0.04 2.88 2.85 1mdkA16 ASN 51 HB3 0.11 -0.01 -0.02 -0.04 2.79 2.82 1mdkA16 ASN 51 HD21 0.04 -0.00 -0.03 -0.04 7.03 7.00 1mdkA16 ASN 51 HD22 0.02 -0.00 0.07 -0.04 7.74 7.78 1mdkA16 VAL 52 H 0.02 0.50 -0.26 -0.55 8.24 7.95 1mdkA16 VAL 52 HA -0.15 0.09 0.88 -0.75 4.13 4.19 1mdkA16 VAL 52 HB -0.27 0.09 0.02 -0.04 2.12 1.93 1mdkA16 VAL 52 HG13 -0.61 -0.01 -0.18 -0.04 0.97 0.13 1mdkA16 VAL 52 HG23 -0.08 -0.06 -0.19 -0.04 0.95 0.59 1mdkA16 ILE 53 H -0.28 0.42 0.16 -0.55 8.25 8.00 1mdkA16 ILE 53 HA -0.20 0.30 0.84 -0.75 4.18 4.36 1mdkA16 ILE 53 HB -0.12 -0.08 0.17 -0.04 1.89 1.82 1mdkA16 ILE 53 HG12 -0.10 0.11 0.05 -0.04 1.49 1.51 1mdkA16 ILE 53 HG13 -0.06 -0.01 0.06 -0.04 1.21 1.16 1mdkA16 ILE 53 HG23 -0.05 -0.00 -0.08 -0.04 0.93 0.76 1mdkA16 ILE 53 HD13 -0.07 -0.01 -0.27 -0.04 0.88 0.49 1mdkA16 PHE 54 H -0.04 0.60 0.26 -0.55 8.34 8.61 1mdkA16 PHE 54 HA 0.07 0.17 0.99 -0.75 4.62 5.10 1mdkA16 PHE 54 HB2 -0.18 0.01 0.06 -0.04 3.15 3.01 1mdkA16 PHE 54 HB3 -0.46 -0.07 -0.01 -0.04 3.06 2.48 1mdkA16 PHE 54 HD2 -0.16 0.04 -0.08 -0.04 7.28 7.04 1mdkA16 PHE 54 HE2 -0.04 0.06 -0.19 -0.04 7.38 7.18 1mdkA16 PHE 54 HZ -0.04 -0.07 -0.14 -0.04 7.32 7.03 1mdkA16 LEU 55 H 0.40 0.61 0.36 -0.55 8.37 9.19 1mdkA16 LEU 55 HA 0.13 0.25 0.97 -0.75 4.35 4.95 1mdkA16 LEU 55 HB2 0.12 0.00 -0.03 -0.04 1.64 1.69 1mdkA16 LEU 55 HB3 0.04 -0.10 0.06 -0.04 1.64 1.60 1mdkA16 LEU 55 HG 0.01 0.03 -0.06 -0.04 1.64 1.58 1mdkA16 LEU 55 HD13 0.03 0.09 -0.51 -0.04 0.93 0.50 1mdkA16 LEU 55 HD23 -0.06 -0.02 -0.18 -0.04 0.89 0.59 1mdkA16 GLU 56 H 0.03 0.37 0.34 -0.55 8.60 8.80 1mdkA16 GLU 56 HA -0.08 0.12 0.87 -0.75 4.29 4.45 1mdkA16 GLU 56 HB2 0.14 0.09 -0.20 -0.04 2.09 2.08 1mdkA16 GLU 56 HB3 0.03 -0.12 0.05 -0.04 1.99 1.91 1mdkA16 GLU 56 HG2 -0.05 -0.06 -0.05 -0.04 2.34 2.13 1mdkA16 GLU 56 HG3 -0.03 0.07 0.17 -0.04 2.34 2.51 1mdkA16 VAL 57 H -0.26 0.49 0.30 -0.55 8.24 8.22 1mdkA16 VAL 57 HA -0.17 0.19 0.87 -0.75 4.13 4.26 1mdkA16 VAL 57 HB -1.12 -0.03 -0.07 -0.04 2.12 0.86 1mdkA16 VAL 57 HG13 -0.20 -0.02 -0.22 -0.04 0.97 0.49 1mdkA16 VAL 57 HG23 -0.53 0.01 -0.32 -0.04 0.95 0.08 1mdkA16 ASP 58 H -0.07 0.28 0.14 -0.55 8.40 8.21 1mdkA16 ASP 58 HA -0.02 0.34 0.92 -0.75 4.63 5.12 1mdkA16 ASP 58 HB2 -0.00 0.17 0.13 -0.04 2.71 2.97 1mdkA16 ASP 58 HB3 0.02 -0.15 0.31 -0.04 2.70 2.84 1mdkA16 VAL 59 H 0.03 0.38 -0.07 -0.55 8.24 8.03 1mdkA16 VAL 59 HA 0.10 0.06 0.16 -0.75 4.13 3.70 1mdkA16 VAL 59 HB 0.09 0.11 0.02 -0.04 2.12 2.30 1mdkA16 VAL 59 HG13 0.16 0.03 -0.14 -0.04 0.97 0.97 1mdkA16 VAL 59 HG23 0.07 0.01 -0.23 -0.04 0.95 0.76 1mdkA16 ASP 60 H 0.10 -0.21 -1.08 -0.55 8.40 6.67 1mdkA16 ASP 60 HA 0.10 0.29 0.84 -0.75 4.63 5.11 1mdkA16 ASP 60 HB2 0.22 -0.08 0.03 -0.04 2.71 2.83 1mdkA16 ASP 60 HB3 0.12 0.11 0.01 -0.04 2.70 2.90 1mdkA16 ASP 61 H 0.07 -0.07 0.10 -0.55 8.40 7.96 1mdkA16 ASP 61 HA 0.03 0.24 0.78 -0.75 4.63 4.91 1mdkA16 ASP 61 HB2 0.04 0.04 0.10 -0.04 2.71 2.85 1mdkA16 ASP 61 HB3 0.04 -0.09 0.18 -0.04 2.70 2.79 1mdkA16 ALA 62 H 0.03 0.42 0.04 -0.55 8.40 8.35 1mdkA16 ALA 62 HA 0.01 0.27 0.84 -0.75 4.34 4.70 1mdkA16 ALA 62 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.45 1mdkA16 GLN 63 H 0.02 0.34 -0.50 -0.55 8.47 7.79 1mdkA16 GLN 63 HA 0.03 0.07 0.24 -0.75 4.36 3.95 1mdkA16 GLN 63 HB2 0.01 0.02 -0.08 -0.04 2.15 2.06 1mdkA16 GLN 63 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 1mdkA16 GLN 63 HG2 0.04 0.00 -0.21 -0.04 2.40 2.19 1mdkA16 GLN 63 HG3 0.02 0.03 -0.16 -0.04 2.39 2.24 1mdkA16 GLN 63 HE21 0.04 -0.04 0.17 -0.04 6.97 7.09 1mdkA16 GLN 63 HE22 0.01 -0.03 0.06 -0.04 7.69 7.68 1mdkA16 ASP 64 H 0.00 0.05 -0.74 -0.55 8.40 7.16 1mdkA16 ASP 64 HA -0.01 0.16 0.42 -0.75 4.63 4.44 1mdkA16 ASP 64 HB2 -0.01 0.02 0.01 -0.04 2.71 2.69 1mdkA16 ASP 64 HB3 -0.00 0.09 0.06 -0.04 2.70 2.81 1mdkA16 VAL 65 H -0.02 0.35 -0.18 -0.55 8.24 7.84 1mdkA16 VAL 65 HA -0.18 0.11 0.46 -0.75 4.13 3.77 1mdkA16 VAL 65 HB -0.01 0.02 0.02 -0.04 2.12 2.11 1mdkA16 VAL 65 HG13 -0.30 0.02 -0.12 -0.04 0.97 0.52 1mdkA16 VAL 65 HG23 -0.05 -0.01 -0.14 -0.04 0.95 0.70 1mdkA16 ALA 66 H 0.06 0.28 -0.15 -0.55 8.40 8.05 1mdkA16 ALA 66 HA 0.04 0.06 0.32 -0.75 4.34 4.00 1mdkA16 ALA 66 HB3 0.08 0.02 0.02 -0.04 1.41 1.49 1mdkA16 SER 67 H -0.00 0.48 -0.36 -0.55 8.46 8.03 1mdkA16 SER 67 HA -0.02 0.04 0.41 -0.75 4.49 4.16 1mdkA16 SER 67 HB2 -0.02 -0.01 0.18 -0.04 3.95 4.05 1mdkA16 SER 67 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.86 1mdkA16 GLU 68 H -0.05 0.38 -0.24 -0.55 8.60 8.15 1mdkA16 GLU 68 HA -0.03 0.05 0.41 -0.75 4.29 3.96 1mdkA16 GLU 68 HB2 -0.06 0.01 0.16 -0.04 2.09 2.16 1mdkA16 GLU 68 HB3 -0.14 0.03 0.11 -0.04 1.99 1.95 1mdkA16 GLU 68 HG2 -0.02 -0.00 0.07 -0.04 2.34 2.35 1mdkA16 GLU 68 HG3 -0.04 -0.06 0.01 -0.04 2.34 2.21 1mdkA16 ALA 69 H -0.09 0.39 -0.30 -0.55 8.40 7.86 1mdkA16 ALA 69 HA -0.04 0.11 0.54 -0.75 4.34 4.20 1mdkA16 ALA 69 HB3 -0.17 -0.04 -0.00 -0.04 1.41 1.16 1mdkA16 GLU 70 H -0.07 0.16 -0.65 -0.55 8.60 7.49 1mdkA16 GLU 70 HA -0.05 -0.01 0.30 -0.75 4.29 3.77 1mdkA16 GLU 70 HB2 -0.05 0.13 -0.15 -0.04 2.09 1.99 1mdkA16 GLU 70 HB3 -0.04 -0.11 0.12 -0.04 1.99 1.92 1mdkA16 GLU 70 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.25 1mdkA16 GLU 70 HG3 -0.03 0.18 -0.24 -0.04 2.34 2.20 1mdkA16 VAL 71 H -0.13 0.30 -0.07 -0.55 8.24 7.80 1mdkA16 VAL 71 HA -0.18 0.11 0.59 -0.75 4.13 3.90 1mdkA16 VAL 71 HB -0.16 -0.09 0.08 -0.04 2.12 1.91 1mdkA16 VAL 71 HG13 -0.23 -0.05 -0.04 -0.04 0.97 0.61 1mdkA16 VAL 71 HG23 -0.84 0.02 -0.10 -0.04 0.95 -0.02 1mdkA16 LYS 72 H -0.08 0.19 0.17 -0.55 8.42 8.14 1mdkA16 LYS 72 HA -0.02 0.17 0.75 -0.75 4.32 4.47 1mdkA16 LYS 72 HB2 -0.03 0.02 0.05 -0.04 1.87 1.87 1mdkA16 LYS 72 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.83 1mdkA16 LYS 72 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.35 1mdkA16 LYS 72 HG3 -0.02 0.02 -0.11 -0.04 1.46 1.31 1mdkA16 LYS 72 HD2 -0.05 -0.04 -0.71 -0.04 1.69 0.85 1mdkA16 LYS 72 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.57 1mdkA16 LYS 72 HE2 -0.03 0.07 -0.04 -0.04 2.99 2.95 1mdkA16 LYS 72 HE3 -0.02 -0.06 -0.06 -0.04 2.99 2.81 1mdkA16 ALA 73 H -0.07 0.12 -0.04 -0.55 8.40 7.87 1mdkA16 ALA 73 HA -0.02 0.13 0.64 -0.75 4.34 4.33 1mdkA16 ALA 73 HB3 -0.03 0.02 -0.08 -0.04 1.41 1.28 1mdkA16 THR 74 H -0.05 0.22 0.14 -0.55 8.28 8.04 1mdkA16 THR 74 HA -0.11 0.12 0.83 -0.75 4.39 4.48 1mdkA16 THR 74 HB -0.13 0.03 0.23 -0.04 4.32 4.42 1mdkA16 THR 74 HG23 -0.04 0.00 -0.23 -0.04 1.22 0.91 1mdkA16 PRO 75 HA -0.22 0.30 0.35 -0.51 4.44 4.36 1mdkA16 PRO 75 HB2 -0.75 0.07 -0.19 -0.04 2.28 1.37 1mdkA16 PRO 75 HB3 -0.30 0.01 -0.07 -0.04 2.02 1.62 1mdkA16 PRO 75 HG2 0.06 0.01 -0.04 -0.04 2.03 2.02 1mdkA16 PRO 75 HG3 -0.04 0.11 0.08 -0.04 2.03 2.14 1mdkA16 PRO 75 HD2 -0.01 -0.04 0.18 -0.04 3.68 3.76 1mdkA16 PRO 75 HD3 -0.06 0.13 0.25 -0.04 3.65 3.94 1mdkA16 THR 76 H -0.22 0.20 0.19 -0.55 8.28 7.90 1mdkA16 THR 76 HA -0.18 0.12 0.86 -0.75 4.39 4.44 1mdkA16 THR 76 HB -0.33 -0.07 0.15 -0.04 4.32 4.03 1mdkA16 THR 76 HG23 -0.17 0.02 -0.13 -0.04 1.22 0.90 1mdkA16 PHE 77 H -0.21 0.52 0.13 -0.55 8.34 8.22 1mdkA16 PHE 77 HA -0.22 0.34 0.86 -0.75 4.62 4.84 1mdkA16 PHE 77 HB2 -1.23 0.23 0.29 -0.04 3.15 2.40 1mdkA16 PHE 77 HB3 -0.48 -0.01 0.01 -0.04 3.06 2.55 1mdkA16 PHE 77 HD2 -0.32 0.17 -0.04 -0.04 7.28 7.05 1mdkA16 PHE 77 HE2 -0.21 -0.05 -0.11 -0.04 7.38 6.96 1mdkA16 PHE 77 HZ -0.02 -0.05 -0.07 -0.04 7.32 7.14 1mdkA16 GLN 78 H 0.03 0.37 0.36 -0.55 8.47 8.68 1mdkA16 GLN 78 HA 0.08 0.15 1.02 -0.75 4.36 4.86 1mdkA16 GLN 78 HB2 0.42 -0.06 0.06 -0.04 2.15 2.53 1mdkA16 GLN 78 HB3 -0.01 0.07 0.03 -0.04 2.02 2.07 1mdkA16 GLN 78 HG2 -0.07 -0.00 -0.40 -0.04 2.40 1.89 1mdkA16 GLN 78 HG3 0.13 0.09 -0.13 -0.04 2.39 2.45 1mdkA16 GLN 78 HE21 -1.74 -0.05 -0.08 -0.04 6.97 5.05 1mdkA16 GLN 78 HE22 -1.02 0.01 -0.11 -0.04 7.69 6.54 1mdkA16 PHE 79 H 0.16 0.60 0.37 -0.55 8.34 8.92 1mdkA16 PHE 79 HA 0.05 0.34 1.07 -0.75 4.62 5.33 1mdkA16 PHE 79 HB2 -0.07 -0.05 0.10 -0.04 3.15 3.09 1mdkA16 PHE 79 HB3 -0.01 0.07 -0.04 -0.04 3.06 3.03 1mdkA16 PHE 79 HD2 0.01 0.04 -0.24 -0.04 7.28 7.05 1mdkA16 PHE 79 HE2 -0.06 0.02 -0.21 -0.04 7.38 7.10 1mdkA16 PHE 79 HZ 0.18 -0.03 -0.12 -0.04 7.32 7.31 1mdkA16 PHE 80 H 0.19 0.79 0.40 -0.55 8.34 9.17 1mdkA16 PHE 80 HA 0.10 0.24 0.94 -0.75 4.62 5.14 1mdkA16 PHE 80 HB2 0.02 0.02 -0.03 -0.04 3.15 3.11 1mdkA16 PHE 80 HB3 0.01 -0.08 -0.13 -0.04 3.06 2.81 1mdkA16 PHE 80 HD2 0.13 0.05 -0.38 -0.04 7.28 7.03 1mdkA16 PHE 80 HE2 0.25 -0.03 -0.15 -0.04 7.38 7.41 1mdkA16 PHE 80 HZ 0.20 -0.00 -0.11 -0.04 7.32 7.36 1mdkA16 LYS 81 H 0.21 0.67 0.19 -0.55 8.42 8.94 1mdkA16 LYS 81 HA 0.07 0.20 0.60 -0.75 4.32 4.44 1mdkA16 LYS 81 HB2 0.08 -0.04 -0.36 -0.04 1.87 1.51 1mdkA16 LYS 81 HB3 0.06 -0.04 -0.01 -0.04 1.79 1.76 1mdkA16 LYS 81 HG2 0.03 -0.04 -0.09 -0.04 1.46 1.33 1mdkA16 LYS 81 HG3 0.04 0.23 -0.05 -0.04 1.46 1.64 1mdkA16 LYS 81 HD2 0.05 -0.06 -0.04 -0.04 1.69 1.59 1mdkA16 LYS 81 HD3 0.03 -0.08 -0.04 -0.04 1.68 1.55 1mdkA16 LYS 81 HE2 0.02 0.03 0.04 -0.04 2.99 3.03 1mdkA16 LYS 81 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 1mdkA16 LYS 82 H 0.03 0.33 0.04 -0.55 8.42 8.27 1mdkA16 LYS 82 HA 0.01 0.19 0.33 -0.75 4.32 4.10 1mdkA16 LYS 82 HB2 0.03 0.13 -0.24 -0.04 1.87 1.75 1mdkA16 LYS 82 HB3 0.02 -0.05 0.24 -0.04 1.79 1.96 1mdkA16 LYS 82 HG2 0.01 0.10 0.12 -0.04 1.46 1.64 1mdkA16 LYS 82 HG3 0.02 0.04 0.02 -0.04 1.46 1.49 1mdkA16 LYS 82 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 1mdkA16 LYS 82 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1mdkA16 LYS 82 HE2 0.02 0.04 -0.09 -0.04 2.99 2.92 1mdkA16 LYS 82 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1mdkA16 GLY 83 H 0.02 0.09 -0.35 -0.55 8.43 7.64 1mdkA16 GLY 83 HA2 -0.04 -0.07 0.19 -0.51 4.01 3.58 1mdkA16 GLY 83 HA3 0.00 0.08 0.38 -0.51 4.01 3.96 1mdkA16 GLN 84 H 0.12 0.49 -0.70 -0.55 8.47 7.82 1mdkA16 GLN 84 HA 0.15 0.09 0.87 -0.75 4.36 4.72 1mdkA16 GLN 84 HB2 0.07 0.25 0.09 -0.04 2.15 2.53 1mdkA16 GLN 84 HB3 0.07 0.02 -0.01 -0.04 2.02 2.06 1mdkA16 GLN 84 HG2 0.06 0.06 -0.25 -0.04 2.40 2.23 1mdkA16 GLN 84 HG3 0.05 -0.02 -0.01 -0.04 2.39 2.36 1mdkA16 GLN 84 HE21 0.05 -0.05 0.02 -0.04 6.97 6.95 1mdkA16 GLN 84 HE22 0.04 -0.00 -0.00 -0.04 7.69 7.68 1mdkA16 LYS 85 H 0.14 0.12 0.16 -0.55 8.42 8.29 1mdkA16 LYS 85 HA -0.20 0.22 0.82 -0.75 4.32 4.41 1mdkA16 LYS 85 HB2 0.02 -0.02 0.08 -0.04 1.87 1.91 1mdkA16 LYS 85 HB3 0.02 -0.01 0.12 -0.04 1.79 1.88 1mdkA16 LYS 85 HG2 -0.09 -0.03 -0.17 -0.04 1.46 1.13 1mdkA16 LYS 85 HG3 -0.36 0.14 0.23 -0.04 1.46 1.43 1mdkA16 LYS 85 HD2 -0.12 -0.02 -0.05 -0.04 1.69 1.47 1mdkA16 LYS 85 HD3 -0.14 -0.01 -0.01 -0.04 1.68 1.47 1mdkA16 LYS 85 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 1mdkA16 LYS 85 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.85 1mdkA16 VAL 86 H -0.09 0.42 0.34 -0.55 8.24 8.36 1mdkA16 VAL 86 HA -0.01 0.16 0.83 -0.75 4.13 4.36 1mdkA16 VAL 86 HB -0.01 -0.02 0.06 -0.04 2.12 2.11 1mdkA16 VAL 86 HG13 0.03 0.02 -0.25 -0.04 0.97 0.72 1mdkA16 VAL 86 HG23 0.06 0.02 -0.18 -0.04 0.95 0.80 1mdkA16 GLY 87 H -0.05 0.15 0.31 -0.55 8.43 8.29 1mdkA16 GLY 87 HA2 -0.03 0.05 0.36 -0.51 4.01 3.89 1mdkA16 GLY 87 HA3 -0.10 0.11 0.47 -0.51 4.01 3.99 1mdkA16 GLU 88 H 0.04 0.28 0.23 -0.55 8.60 8.61 1mdkA16 GLU 88 HA 0.32 0.15 0.63 -0.75 4.29 4.63 1mdkA16 GLU 88 HB2 0.03 0.01 0.08 -0.04 2.09 2.16 1mdkA16 GLU 88 HB3 0.01 0.07 0.10 -0.04 1.99 2.13 1mdkA16 GLU 88 HG2 -0.01 0.03 -0.13 -0.04 2.34 2.19 1mdkA16 GLU 88 HG3 0.03 -0.09 -0.09 -0.04 2.34 2.14 1mdkA16 PHE 89 H 0.01 0.78 0.31 -0.55 8.34 8.89 1mdkA16 PHE 89 HA 0.07 -0.00 0.56 -0.75 4.62 4.49 1mdkA16 PHE 89 HB2 0.06 0.01 0.13 -0.04 3.15 3.32 1mdkA16 PHE 89 HB3 0.05 0.11 -0.22 -0.04 3.06 2.95 1mdkA16 PHE 89 HD2 0.10 0.18 -0.27 -0.04 7.28 7.24 1mdkA16 PHE 89 HE2 0.12 0.01 -0.09 -0.04 7.38 7.37 1mdkA16 PHE 89 HZ -0.24 -0.06 -0.14 -0.04 7.32 6.84 1mdkA16 SER 90 H 0.20 0.10 0.12 -0.55 8.46 8.34 1mdkA16 SER 90 HA 0.08 0.14 0.93 -0.75 4.49 4.89 1mdkA16 SER 90 HB2 -0.01 0.07 0.02 -0.04 3.95 3.99 1mdkA16 SER 90 HB3 0.00 -0.04 0.04 -0.04 3.93 3.90 1mdkA16 GLY 91 H 0.07 0.14 -0.01 -0.55 8.43 8.09 1mdkA16 GLY 91 HA2 0.07 -0.05 0.37 -0.51 4.01 3.89 1mdkA16 GLY 91 HA3 0.12 0.15 0.50 -0.51 4.01 4.27 1mdkA16 ALA 92 H 0.06 0.11 0.11 -0.55 8.40 8.13 1mdkA16 ALA 92 HA 0.16 -0.01 0.34 -0.75 4.34 4.09 1mdkA16 ALA 92 HB3 0.03 0.01 0.17 -0.04 1.41 1.57 1mdkA16 ASN 93 H 0.29 0.21 0.16 -0.55 8.53 8.65 1mdkA16 ASN 93 HA 0.01 0.10 0.81 -0.75 4.76 4.93 1mdkA16 ASN 93 HB2 0.07 0.16 -0.18 -0.04 2.88 2.90 1mdkA16 ASN 93 HB3 0.10 0.01 0.19 -0.04 2.79 3.04 1mdkA16 ASN 93 HD21 -0.09 0.08 -0.03 -0.04 7.03 6.96 1mdkA16 ASN 93 HD22 -0.11 -0.01 -0.01 -0.04 7.74 7.57 1mdkA16 LYS 94 H -0.06 0.24 -0.01 -0.55 8.42 8.04 1mdkA16 LYS 94 HA -0.02 0.11 0.46 -0.75 4.32 4.11 1mdkA16 LYS 94 HB2 -0.27 0.05 -0.02 -0.04 1.87 1.59 1mdkA16 LYS 94 HB3 -0.20 0.03 0.11 -0.04 1.79 1.69 1mdkA16 LYS 94 HG2 -0.25 0.03 0.09 -0.04 1.46 1.29 1mdkA16 LYS 94 HG3 -0.26 -0.16 0.11 -0.04 1.46 1.10 1mdkA16 LYS 94 HD2 -0.63 0.04 0.00 -0.04 1.69 1.07 1mdkA16 LYS 94 HD3 -1.99 0.03 -0.03 -0.04 1.68 -0.35 1mdkA16 LYS 94 HE2 -1.07 -0.04 0.02 -0.04 2.99 1.86 1mdkA16 LYS 94 HE3 -0.40 0.00 0.01 -0.04 2.99 2.56 1mdkA16 GLU 95 H -0.08 0.13 -0.07 -0.55 8.60 8.03 1mdkA16 GLU 95 HA 0.03 0.11 0.39 -0.75 4.29 4.07 1mdkA16 GLU 95 HB2 -0.04 -0.00 0.04 -0.04 2.09 2.04 1mdkA16 GLU 95 HB3 -0.01 0.06 0.02 -0.04 1.99 2.02 1mdkA16 GLU 95 HG2 0.03 0.05 0.02 -0.04 2.34 2.39 1mdkA16 GLU 95 HG3 -0.07 -0.06 0.05 -0.04 2.34 2.22 1mdkA16 LYS 96 H -0.06 0.10 -0.60 -0.55 8.42 7.31 1mdkA16 LYS 96 HA -0.12 0.05 0.42 -0.75 4.32 3.92 1mdkA16 LYS 96 HB2 -0.27 -0.03 0.04 -0.04 1.87 1.57 1mdkA16 LYS 96 HB3 -0.27 0.26 0.09 -0.04 1.79 1.82 1mdkA16 LYS 96 HG2 -0.81 0.00 -0.26 -0.04 1.46 0.36 1mdkA16 LYS 96 HG3 -0.42 -0.04 0.01 -0.04 1.46 0.96 1mdkA16 LYS 96 HD2 -1.41 0.07 -0.02 -0.04 1.69 0.29 1mdkA16 LYS 96 HD3 -1.84 0.02 -0.06 -0.04 1.68 -0.24 1mdkA16 LYS 96 HE2 -0.37 -0.01 -0.02 -0.04 2.99 2.54 1mdkA16 LYS 96 HE3 -0.34 -0.04 -0.01 -0.04 2.99 2.56 1mdkA16 LEU 97 H 0.03 0.31 -0.27 -0.55 8.37 7.90 1mdkA16 LEU 97 HA 0.29 0.02 0.31 -0.75 4.35 4.22 1mdkA16 LEU 97 HB2 0.05 0.21 0.13 -0.04 1.64 1.98 1mdkA16 LEU 97 HB3 0.10 0.01 -0.05 -0.04 1.64 1.67 1mdkA16 LEU 97 HG -0.38 0.06 0.09 -0.04 1.64 1.37 1mdkA16 LEU 97 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 1mdkA16 LEU 97 HD23 -0.43 0.00 -0.02 -0.04 0.89 0.39 1mdkA16 GLU 98 H 0.06 0.23 -0.54 -0.55 8.60 7.80 1mdkA16 GLU 98 HA 0.01 0.07 0.42 -0.75 4.29 4.04 1mdkA16 GLU 98 HB2 0.11 -0.02 0.07 -0.04 2.09 2.21 1mdkA16 GLU 98 HB3 0.05 0.08 0.14 -0.04 1.99 2.22 1mdkA16 GLU 98 HG2 0.07 0.01 -0.23 -0.04 2.34 2.15 1mdkA16 GLU 98 HG3 0.14 0.01 0.00 -0.04 2.34 2.45 1mdkA16 ALA 99 H 0.00 0.26 -0.01 -0.55 8.40 8.11 1mdkA16 ALA 99 HA -0.01 0.04 0.34 -0.75 4.34 3.95 1mdkA16 ALA 99 HB3 -0.05 0.01 0.07 -0.04 1.41 1.39 1mdkA16 THR 100 H -0.00 0.69 -0.29 -0.55 8.28 8.14 1mdkA16 THR 100 HA -0.12 0.03 0.39 -0.75 4.39 3.93 1mdkA16 THR 100 HB 0.26 0.05 -0.00 -0.04 4.32 4.58 1mdkA16 THR 100 HG23 -0.66 -0.01 -0.13 -0.04 1.22 0.38 1mdkA16 ILE 101 H 0.09 0.52 -0.17 -0.55 8.25 8.15 1mdkA16 ILE 101 HA 0.13 0.00 0.34 -0.75 4.18 3.90 1mdkA16 ILE 101 HB -0.11 0.08 0.22 -0.04 1.89 2.04 1mdkA16 ILE 101 HG12 0.18 -0.05 -0.03 -0.04 1.49 1.54 1mdkA16 ILE 101 HG13 0.34 -0.01 0.08 -0.04 1.21 1.58 1mdkA16 ILE 101 HG23 -0.21 -0.01 -0.15 -0.04 0.93 0.52 1mdkA16 ILE 101 HD13 0.14 -0.04 -0.10 -0.04 0.88 0.84 1mdkA16 ASN 102 H -0.05 0.62 -0.06 -0.55 8.53 8.50 1mdkA16 ASN 102 HA -0.02 0.00 0.32 -0.75 4.76 4.31 1mdkA16 ASN 102 HB2 0.00 -0.01 0.08 -0.04 2.88 2.91 1mdkA16 ASN 102 HB3 -0.01 0.05 -0.01 -0.04 2.79 2.79 1mdkA16 ASN 102 HD21 0.04 -0.03 -0.02 -0.04 7.03 6.98 1mdkA16 ASN 102 HD22 0.04 -0.03 0.00 -0.04 7.74 7.71 1mdkA16 GLU 103 H -0.04 0.19 -1.06 -0.55 8.60 7.14 1mdkA16 GLU 103 HA -0.03 0.02 0.53 -0.75 4.29 4.05 1mdkA16 GLU 103 HB2 -0.07 0.19 0.18 -0.04 2.09 2.35 1mdkA16 GLU 103 HB3 -0.10 0.03 0.19 -0.04 1.99 2.07 1mdkA16 GLU 103 HG2 -0.08 -0.06 -0.01 -0.04 2.34 2.15 1mdkA16 GLU 103 HG3 -0.05 -0.01 -0.07 -0.04 2.34 2.17 1mdkA16 LEU 104 H -0.05 0.44 0.06 -0.55 8.37 8.27 1mdkA16 LEU 104 HA -0.02 0.11 0.63 -0.75 4.35 4.31 1mdkA16 LEU 104 HB2 -0.01 0.01 0.05 -0.04 1.64 1.66 1mdkA16 LEU 104 HB3 0.00 -0.02 0.14 -0.04 1.64 1.72 1mdkA16 LEU 104 HG -0.10 -0.05 -0.06 -0.04 1.64 1.40 1mdkA16 LEU 104 HD13 -0.15 -0.01 -0.10 -0.04 0.93 0.63 1mdkA16 LEU 104 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.79 1mdkA16 VAL 105 H -0.01 0.20 -0.85 -0.55 8.24 7.03 1mdkA16 VAL 105 HA 0.00 0.01 0.23 -0.75 4.13 3.62 1mdkA16 VAL 105 HB -0.02 0.10 -0.07 -0.04 2.12 2.10 1mdkA16 VAL 105 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 1mdkA16 VAL 105 HG23 0.02 -0.03 -0.00 -0.04 0.95 0.90