============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 15 1.000 -7.804 -9.462 -7.538 -99.200 -91.000 HIS 16 0.900 -4.546 -8.148 -12.094 -99.200 -91.000 TYR 18 0.840 -0.728 -14.696 -3.724 -99.200 -91.000 HIS 26 0.900 -8.742 -9.930 -15.474 -99.200 -91.000 HIS 43 0.900 4.717 -10.386 9.302 -99.200 -91.000 PHE 44 1.000 -1.121 -6.070 9.136 -99.200 -91.000 PHE 71 1.000 -8.529 -4.190 -7.840 -99.200 -91.000 PHE 74 1.000 -6.735 -7.880 -2.581 -99.200 -91.000 PHE 77 1.000 -9.012 -10.144 3.019 -99.200 -91.000 HIS 86 0.900 -8.031 4.081 11.898 -99.200 -91.000 PHE 88 1.000 -4.061 -4.609 18.545 -99.200 -91.000 PHE 89 1.000 -1.161 -1.617 16.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gk4X1 MET 0 HA 0.01 -0.13 0.23 -0.75 4.52 3.87 3gk4X1 MET 0 HB2 0.01 0.02 0.04 -0.04 2.15 2.18 3gk4X1 MET 0 HB3 0.01 0.01 0.01 -0.04 2.03 2.03 3gk4X1 MET 0 HG2 0.02 -0.11 -0.12 -0.04 2.63 2.37 3gk4X1 MET 0 HG3 0.01 0.01 -0.02 -0.04 2.56 2.52 3gk4X1 MET 0 HE3 0.03 -0.02 -0.27 -0.04 2.10 1.79 3gk4X1 SER 1 H 0.01 0.03 0.11 -0.55 8.46 8.07 3gk4X1 SER 1 HA 0.01 0.19 0.48 -0.75 4.49 4.41 3gk4X1 SER 1 HB2 0.00 0.01 0.18 -0.04 3.95 4.10 3gk4X1 SER 1 HB3 0.00 0.12 0.15 -0.04 3.93 4.17 3gk4X1 GLU 2 H 0.00 0.20 0.17 -0.55 8.60 8.43 3gk4X1 GLU 2 HA 0.01 0.15 0.52 -0.75 4.29 4.21 3gk4X1 GLU 2 HB2 0.00 -0.03 0.11 -0.04 2.09 2.14 3gk4X1 GLU 2 HB3 0.00 0.06 0.03 -0.04 1.99 2.05 3gk4X1 GLU 2 HG2 0.00 -0.03 0.13 -0.04 2.34 2.41 3gk4X1 GLU 2 HG3 0.00 0.05 0.06 -0.04 2.34 2.41 3gk4X1 LEU 3 H 0.00 0.10 -0.11 -0.55 8.37 7.82 3gk4X1 LEU 3 HA 0.01 0.13 0.45 -0.75 4.35 4.18 3gk4X1 LEU 3 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 3gk4X1 LEU 3 HB3 0.01 0.00 -0.03 -0.04 1.64 1.57 3gk4X1 LEU 3 HG -0.01 0.04 0.03 -0.04 1.64 1.66 3gk4X1 LEU 3 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 3gk4X1 LEU 3 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 3gk4X1 GLU 4 H 0.01 0.05 -0.25 -0.55 8.60 7.86 3gk4X1 GLU 4 HA 0.02 0.07 0.48 -0.75 4.29 4.11 3gk4X1 GLU 4 HB2 0.01 0.02 0.10 -0.04 2.09 2.19 3gk4X1 GLU 4 HB3 0.02 0.06 0.02 -0.04 1.99 2.05 3gk4X1 GLU 4 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 3gk4X1 GLU 4 HG3 0.01 -0.08 0.02 -0.04 2.34 2.25 3gk4X1 LYS 5 H 0.02 0.60 -0.19 -0.55 8.42 8.29 3gk4X1 LYS 5 HA 0.03 0.01 0.42 -0.75 4.32 4.03 3gk4X1 LYS 5 HB2 0.02 0.10 0.12 -0.04 1.87 2.07 3gk4X1 LYS 5 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.72 3gk4X1 LYS 5 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.37 3gk4X1 LYS 5 HG3 0.02 0.19 -0.13 -0.04 1.46 1.49 3gk4X1 LYS 5 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 3gk4X1 LYS 5 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 3gk4X1 LYS 5 HE2 0.01 0.07 -0.30 -0.04 2.99 2.73 3gk4X1 LYS 5 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 3gk4X1 ALA 6 H 0.03 0.32 -0.42 -0.55 8.40 7.77 3gk4X1 ALA 6 HA 0.05 0.03 0.41 -0.75 4.34 4.07 3gk4X1 ALA 6 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 3gk4X1 VAL 7 H 0.04 0.59 -0.00 -0.55 8.24 8.32 3gk4X1 VAL 7 HA 0.08 -0.01 0.45 -0.75 4.13 3.90 3gk4X1 VAL 7 HB 0.04 0.12 0.21 -0.04 2.12 2.45 3gk4X1 VAL 7 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.88 3gk4X1 VAL 7 HG23 0.03 0.03 0.05 -0.04 0.95 1.02 3gk4X1 VAL 8 H 0.06 0.59 -0.12 -0.55 8.24 8.21 3gk4X1 VAL 8 HA 0.08 -0.01 0.47 -0.75 4.13 3.92 3gk4X1 VAL 8 HB 0.05 0.11 0.14 -0.04 2.12 2.38 3gk4X1 VAL 8 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 3gk4X1 VAL 8 HG23 0.04 0.01 0.02 -0.04 0.95 0.97 3gk4X1 ALA 9 H 0.08 0.67 -0.10 -0.55 8.40 8.50 3gk4X1 ALA 9 HA 0.11 -0.01 0.48 -0.75 4.34 4.15 3gk4X1 ALA 9 HB3 0.09 0.03 0.13 -0.04 1.41 1.62 3gk4X1 LEU 10 H 0.15 0.55 -0.18 -0.55 8.37 8.34 3gk4X1 LEU 10 HA 0.32 0.00 0.37 -0.75 4.35 4.28 3gk4X1 LEU 10 HB2 0.20 0.15 0.20 -0.04 1.64 2.16 3gk4X1 LEU 10 HB3 0.26 -0.08 0.01 -0.04 1.64 1.80 3gk4X1 LEU 10 HG 0.10 0.28 0.09 -0.04 1.64 2.07 3gk4X1 LEU 10 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 3gk4X1 LEU 10 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 3gk4X1 ILE 11 H 0.24 0.48 -0.05 -0.55 8.25 8.37 3gk4X1 ILE 11 HA 0.43 -0.02 0.46 -0.75 4.18 4.29 3gk4X1 ILE 11 HB 0.13 0.14 0.16 -0.04 1.89 2.28 3gk4X1 ILE 11 HG12 0.10 -0.07 0.04 -0.04 1.49 1.52 3gk4X1 ILE 11 HG13 0.24 0.11 0.12 -0.04 1.21 1.63 3gk4X1 ILE 11 HG23 0.08 -0.02 -0.05 -0.04 0.93 0.90 3gk4X1 ILE 11 HD13 0.05 -0.02 -0.02 -0.04 0.88 0.85 3gk4X1 ASP 12 H 0.18 0.53 -0.23 -0.55 8.40 8.32 3gk4X1 ASP 12 HA 0.14 -0.01 0.23 -0.75 4.63 4.24 3gk4X1 ASP 12 HB2 0.12 0.26 0.24 -0.04 2.71 3.28 3gk4X1 ASP 12 HB3 0.12 0.01 0.01 -0.04 2.70 2.80 3gk4X1 VAL 13 H 0.20 0.82 0.05 -0.55 8.24 8.75 3gk4X1 VAL 13 HA 0.19 0.02 0.45 -0.75 4.13 4.04 3gk4X1 VAL 13 HB 0.19 0.03 0.12 -0.04 2.12 2.42 3gk4X1 VAL 13 HG13 0.27 0.03 0.00 -0.04 0.97 1.23 3gk4X1 VAL 13 HG23 0.20 -0.02 -0.01 -0.04 0.95 1.08 3gk4X1 PHE 14 H 0.23 0.52 -0.21 -0.55 8.34 8.32 3gk4X1 PHE 14 HA -0.43 -0.02 0.29 -0.75 4.62 3.70 3gk4X1 PHE 14 HB2 -0.58 0.02 0.09 -0.04 3.15 2.65 3gk4X1 PHE 14 HB3 0.09 0.13 0.11 -0.04 3.06 3.36 3gk4X1 PHE 14 HD2 -0.76 0.04 -0.14 -0.04 7.28 6.38 3gk4X1 PHE 14 HE2 -0.05 0.06 -0.17 -0.04 7.38 7.17 3gk4X1 PHE 14 HZ 0.05 0.02 -0.13 -0.04 7.32 7.22 3gk4X1 HIS 15 H 0.25 0.47 -0.26 -0.55 8.41 8.33 3gk4X1 HIS 15 HA -0.05 0.03 0.52 -0.75 4.63 4.38 3gk4X1 HIS 15 HB2 0.10 0.20 0.16 -0.04 3.26 3.68 3gk4X1 HIS 15 HB3 0.02 -0.01 -0.00 -0.04 3.20 3.17 3gk4X1 HIS 15 HD2 0.01 0.07 0.06 -0.04 6.97 7.06 3gk4X1 HIS 15 HE1 0.01 -0.06 0.01 -0.04 7.75 7.66 3gk4X1 GLN 16 H 0.09 0.55 -0.07 -0.55 8.47 8.49 3gk4X1 GLN 16 HA -0.07 0.01 0.35 -0.75 4.36 3.90 3gk4X1 GLN 16 HB2 0.05 0.13 0.22 -0.04 2.15 2.51 3gk4X1 GLN 16 HB3 -0.26 -0.05 -0.01 -0.04 2.02 1.65 3gk4X1 GLN 16 HG2 -0.03 -0.06 0.04 -0.04 2.40 2.31 3gk4X1 GLN 16 HG3 0.04 0.20 0.10 -0.04 2.39 2.69 3gk4X1 GLN 16 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.90 3gk4X1 GLN 16 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 3gk4X1 TYR 17 H 0.05 0.42 -0.28 -0.55 8.29 7.94 3gk4X1 TYR 17 HA -0.10 0.06 0.42 -0.75 4.56 4.19 3gk4X1 TYR 17 HB2 -0.22 0.09 0.09 -0.04 3.06 2.98 3gk4X1 TYR 17 HB3 -0.15 -0.07 0.00 -0.04 2.98 2.72 3gk4X1 TYR 17 HD2 -0.05 0.14 0.07 -0.04 7.15 7.27 3gk4X1 TYR 17 HE2 0.01 -0.03 -0.13 -0.04 6.85 6.66 3gk4X1 SER 18 H -0.37 0.61 -0.06 -0.55 8.46 8.08 3gk4X1 SER 18 HA -0.25 -0.06 0.18 -0.75 4.49 3.60 3gk4X1 SER 18 HB2 -0.37 -0.13 -0.47 -0.04 3.95 2.94 3gk4X1 SER 18 HB3 -1.24 -0.07 -0.18 -0.04 3.93 2.40 3gk4X1 GLY 19 H -0.14 0.48 -0.23 -0.55 8.43 8.00 3gk4X1 GLY 19 HA2 -0.10 0.01 0.56 -0.51 4.01 3.97 3gk4X1 GLY 19 HA3 -0.06 0.02 0.33 -0.51 4.01 3.78 3gk4X1 ARG 20 H -0.10 0.35 -0.46 -0.55 8.46 7.70 3gk4X1 ARG 20 HA -0.07 0.04 0.58 -0.75 4.34 4.14 3gk4X1 ARG 20 HB2 -0.06 -0.00 0.16 -0.04 1.90 1.97 3gk4X1 ARG 20 HB3 -0.05 -0.12 0.01 -0.04 1.80 1.60 3gk4X1 ARG 20 HG2 -0.12 -0.05 0.06 -0.04 1.67 1.52 3gk4X1 ARG 20 HG3 -0.15 0.24 0.14 -0.04 1.67 1.87 3gk4X1 ARG 20 HD2 -0.04 -0.00 0.11 -0.04 3.22 3.25 3gk4X1 ARG 20 HD3 -0.05 -0.10 0.02 -0.04 3.22 3.04 3gk4X1 GLU 21 H -0.05 0.33 -0.05 -0.55 8.60 8.28 3gk4X1 GLU 21 HA -0.03 0.20 0.89 -0.75 4.29 4.60 3gk4X1 GLU 21 HB2 -0.03 -0.09 -0.04 -0.04 2.09 1.89 3gk4X1 GLU 21 HB3 -0.02 -0.07 -0.02 -0.04 1.99 1.84 3gk4X1 GLU 21 HG2 -0.02 0.07 -0.09 -0.04 2.34 2.26 3gk4X1 GLU 21 HG3 -0.03 -0.01 -0.47 -0.04 2.34 1.80 3gk4X1 GLY 22 H -0.02 0.08 0.11 -0.55 8.43 8.06 3gk4X1 GLY 22 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 3gk4X1 GLY 22 HA3 -0.01 -0.06 0.37 -0.51 4.01 3.81 3gk4X1 ASP 23 H 0.00 0.02 0.18 -0.55 8.40 8.05 3gk4X1 ASP 23 HA 0.01 -0.00 0.44 -0.75 4.63 4.32 3gk4X1 ASP 23 HB2 0.03 0.01 0.13 -0.04 2.71 2.84 3gk4X1 ASP 23 HB3 0.03 0.01 0.12 -0.04 2.70 2.82 3gk4X1 LYS 24 H -0.04 0.05 0.20 -0.55 8.42 8.07 3gk4X1 LYS 24 HA -0.10 0.60 0.44 -0.75 4.32 4.51 3gk4X1 LYS 24 HB2 -0.20 -0.10 0.07 -0.04 1.87 1.60 3gk4X1 LYS 24 HB3 -0.13 0.01 0.15 -0.04 1.79 1.78 3gk4X1 LYS 24 HG2 -0.06 0.36 -0.17 -0.04 1.46 1.56 3gk4X1 LYS 24 HG3 -0.06 -0.12 0.04 -0.04 1.46 1.28 3gk4X1 LYS 24 HD2 -0.07 0.17 -0.03 -0.04 1.69 1.72 3gk4X1 LYS 24 HD3 -0.05 -0.02 -0.16 -0.04 1.68 1.42 3gk4X1 LYS 24 HE2 -0.04 -0.08 -0.00 -0.04 2.99 2.83 3gk4X1 LYS 24 HE3 -0.07 -0.08 0.02 -0.04 2.99 2.82 3gk4X1 HIS 25 H 0.06 -0.04 -0.30 -0.55 8.41 7.58 3gk4X1 HIS 25 HA 0.08 0.25 0.78 -0.75 4.63 4.98 3gk4X1 HIS 25 HB2 0.09 -0.04 0.00 -0.04 3.26 3.27 3gk4X1 HIS 25 HB3 0.14 -0.07 0.17 -0.04 3.20 3.39 3gk4X1 HIS 25 HD2 0.06 -0.03 -0.05 -0.04 6.97 6.91 3gk4X1 HIS 25 HE1 0.14 0.02 -0.02 -0.04 7.75 7.84 3gk4X1 LYS 26 H 0.03 0.53 -0.19 -0.55 8.42 8.24 3gk4X1 LYS 26 HA 0.29 0.16 0.81 -0.75 4.32 4.82 3gk4X1 LYS 26 HB2 0.06 0.02 -0.11 -0.04 1.87 1.80 3gk4X1 LYS 26 HB3 0.09 -0.05 -0.23 -0.04 1.79 1.55 3gk4X1 LYS 26 HG2 0.16 -0.04 -0.13 -0.04 1.46 1.41 3gk4X1 LYS 26 HG3 0.14 -0.09 -0.44 -0.04 1.46 1.04 3gk4X1 LYS 26 HD2 0.06 0.01 -0.13 -0.04 1.69 1.60 3gk4X1 LYS 26 HD3 0.07 -0.04 -0.21 -0.04 1.68 1.46 3gk4X1 LYS 26 HE2 0.08 -0.05 -0.07 -0.04 2.99 2.91 3gk4X1 LYS 26 HE3 0.08 0.01 -0.08 -0.04 2.99 2.96 3gk4X1 LEU 27 H 0.08 0.73 0.24 -0.55 8.37 8.88 3gk4X1 LEU 27 HA -0.12 0.18 0.81 -0.75 4.35 4.47 3gk4X1 LEU 27 HB2 0.03 -0.07 0.24 -0.04 1.64 1.80 3gk4X1 LEU 27 HB3 -0.05 -0.02 -0.03 -0.04 1.64 1.50 3gk4X1 LEU 27 HG -0.58 0.02 -0.07 -0.04 1.64 0.97 3gk4X1 LEU 27 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 3gk4X1 LEU 27 HD23 -0.29 0.04 -0.22 -0.04 0.89 0.37 3gk4X1 LYS 28 H -0.03 0.26 0.14 -0.55 8.42 8.24 3gk4X1 LYS 28 HA -0.00 0.20 0.74 -0.75 4.32 4.50 3gk4X1 LYS 28 HB2 -0.01 -0.11 0.16 -0.04 1.87 1.87 3gk4X1 LYS 28 HB3 -0.01 0.11 0.09 -0.04 1.79 1.94 3gk4X1 LYS 28 HG2 -0.02 0.27 0.07 -0.04 1.46 1.74 3gk4X1 LYS 28 HG3 -0.01 -0.33 -0.01 -0.04 1.46 1.06 3gk4X1 LYS 28 HD2 -0.01 0.08 -0.06 -0.04 1.69 1.66 3gk4X1 LYS 28 HD3 -0.01 -0.12 -0.01 -0.04 1.68 1.49 3gk4X1 LYS 28 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 3gk4X1 LYS 28 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3gk4X1 LYS 29 H -0.01 0.23 0.15 -0.55 8.42 8.24 3gk4X1 LYS 29 HA -0.02 0.11 0.31 -0.75 4.32 3.97 3gk4X1 LYS 29 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.94 3gk4X1 LYS 29 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.70 3gk4X1 LYS 29 HG2 -0.02 0.03 0.02 -0.04 1.46 1.45 3gk4X1 LYS 29 HG3 -0.01 0.09 0.12 -0.04 1.46 1.62 3gk4X1 LYS 29 HD2 -0.01 -0.06 -0.15 -0.04 1.69 1.42 3gk4X1 LYS 29 HD3 -0.01 0.07 -0.00 -0.04 1.68 1.70 3gk4X1 LYS 29 HE2 -0.01 0.06 0.05 -0.04 2.99 3.04 3gk4X1 LYS 29 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.90 3gk4X1 SER 30 H -0.01 0.11 -0.11 -0.55 8.46 7.91 3gk4X1 SER 30 HA 0.00 0.07 0.40 -0.75 4.49 4.21 3gk4X1 SER 30 HB2 0.01 0.07 0.02 -0.04 3.95 4.01 3gk4X1 SER 30 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 3gk4X1 GLU 31 H -0.00 0.07 -0.26 -0.55 8.60 7.86 3gk4X1 GLU 31 HA 0.09 0.11 0.53 -0.75 4.29 4.26 3gk4X1 GLU 31 HB2 -0.03 -0.06 0.11 -0.04 2.09 2.07 3gk4X1 GLU 31 HB3 0.02 0.09 -0.05 -0.04 1.99 2.00 3gk4X1 GLU 31 HG2 -0.01 0.10 0.10 -0.04 2.34 2.50 3gk4X1 GLU 31 HG3 -0.01 -0.19 0.05 -0.04 2.34 2.15 3gk4X1 LEU 32 H -0.02 0.53 -0.16 -0.55 8.37 8.17 3gk4X1 LEU 32 HA -0.04 0.04 0.39 -0.75 4.35 3.99 3gk4X1 LEU 32 HB2 -0.04 0.13 0.01 -0.04 1.64 1.70 3gk4X1 LEU 32 HB3 -0.05 0.05 0.02 -0.04 1.64 1.62 3gk4X1 LEU 32 HG -0.06 -0.01 -0.05 -0.04 1.64 1.48 3gk4X1 LEU 32 HD13 -0.15 0.00 -0.14 -0.04 0.93 0.60 3gk4X1 LEU 32 HD23 -0.13 -0.01 -0.03 -0.04 0.89 0.68 3gk4X1 LYS 33 H -0.01 0.57 -0.09 -0.55 8.42 8.34 3gk4X1 LYS 33 HA -0.01 0.01 0.45 -0.75 4.32 4.01 3gk4X1 LYS 33 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.87 3gk4X1 LYS 33 HB3 0.00 0.11 0.16 -0.04 1.79 2.02 3gk4X1 LYS 33 HG2 0.01 0.04 -0.27 -0.04 1.46 1.20 3gk4X1 LYS 33 HG3 0.00 -0.05 0.00 -0.04 1.46 1.38 3gk4X1 LYS 33 HD2 0.00 -0.09 -0.11 -0.04 1.69 1.45 3gk4X1 LYS 33 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.58 3gk4X1 LYS 33 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 3gk4X1 LYS 33 HE3 0.01 0.12 -0.04 -0.04 2.99 3.03 3gk4X1 GLU 34 H 0.03 0.47 -0.18 -0.55 8.60 8.38 3gk4X1 GLU 34 HA 0.04 0.02 0.39 -0.75 4.29 3.99 3gk4X1 GLU 34 HB2 0.25 0.10 0.14 -0.04 2.09 2.54 3gk4X1 GLU 34 HB3 0.24 -0.02 0.06 -0.04 1.99 2.23 3gk4X1 GLU 34 HG2 0.06 0.26 0.14 -0.04 2.34 2.76 3gk4X1 GLU 34 HG3 0.08 -0.02 0.02 -0.04 2.34 2.38 3gk4X1 LEU 35 H -0.19 0.48 -0.23 -0.55 8.37 7.88 3gk4X1 LEU 35 HA -1.33 0.02 0.35 -0.75 4.35 2.63 3gk4X1 LEU 35 HB2 -0.64 0.07 0.12 -0.04 1.64 1.14 3gk4X1 LEU 35 HB3 -0.17 0.09 0.15 -0.04 1.64 1.67 3gk4X1 LEU 35 HG -0.51 -0.03 -0.00 -0.04 1.64 1.06 3gk4X1 LEU 35 HD13 -0.17 -0.01 -0.09 -0.04 0.93 0.62 3gk4X1 LEU 35 HD23 0.25 -0.01 -0.26 -0.04 0.89 0.83 3gk4X1 ILE 36 H -0.04 0.62 -0.11 -0.55 8.25 8.16 3gk4X1 ILE 36 HA 0.09 -0.01 0.39 -0.75 4.18 3.89 3gk4X1 ILE 36 HB 0.03 0.08 0.17 -0.04 1.89 2.13 3gk4X1 ILE 36 HG12 0.38 -0.02 -0.01 -0.04 1.49 1.79 3gk4X1 ILE 36 HG13 0.19 0.01 0.02 -0.04 1.21 1.39 3gk4X1 ILE 36 HG23 0.08 -0.01 -0.20 -0.04 0.93 0.76 3gk4X1 ILE 36 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.70 3gk4X1 ASN 37 H -0.01 0.69 -0.05 -0.55 8.53 8.62 3gk4X1 ASN 37 HA -0.00 0.02 0.43 -0.75 4.76 4.45 3gk4X1 ASN 37 HB2 0.01 0.05 0.15 -0.04 2.88 3.05 3gk4X1 ASN 37 HB3 0.01 -0.02 -0.01 -0.04 2.79 2.72 3gk4X1 ASN 37 HD21 0.01 0.29 0.12 -0.04 7.03 7.41 3gk4X1 ASN 37 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 3gk4X1 ASN 38 H -0.01 0.67 -0.07 -0.55 8.53 8.58 3gk4X1 ASN 38 HA 0.02 0.09 0.66 -0.75 4.76 4.77 3gk4X1 ASN 38 HB2 0.15 0.06 0.07 -0.04 2.88 3.12 3gk4X1 ASN 38 HB3 0.13 -0.05 0.04 -0.04 2.79 2.86 3gk4X1 ASN 38 HD21 0.16 -0.07 -0.00 -0.04 7.03 7.07 3gk4X1 ASN 38 HD22 0.39 -0.01 -0.05 -0.04 7.74 8.02 3gk4X1 GLU 39 H -0.02 0.45 -0.02 -0.55 8.60 8.46 3gk4X1 GLU 39 HA 0.06 0.16 0.80 -0.75 4.29 4.56 3gk4X1 GLU 39 HB2 0.00 0.12 0.01 -0.04 2.09 2.18 3gk4X1 GLU 39 HB3 0.08 -0.07 0.08 -0.04 1.99 2.04 3gk4X1 GLU 39 HG2 -0.11 0.04 0.06 -0.04 2.34 2.29 3gk4X1 GLU 39 HG3 0.05 -0.05 0.01 -0.04 2.34 2.30 3gk4X1 LEU 40 H 0.02 0.39 -0.00 -0.55 8.37 8.23 3gk4X1 LEU 40 HA 0.10 0.17 0.88 -0.75 4.35 4.75 3gk4X1 LEU 40 HB2 0.09 0.13 0.20 -0.04 1.64 2.01 3gk4X1 LEU 40 HB3 0.12 -0.12 0.23 -0.04 1.64 1.83 3gk4X1 LEU 40 HG 0.09 0.00 -0.32 -0.04 1.64 1.36 3gk4X1 LEU 40 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 3gk4X1 LEU 40 HD23 0.14 0.03 0.03 -0.04 0.89 1.04 3gk4X1 SER 41 H -0.08 0.20 -0.26 -0.55 8.46 7.77 3gk4X1 SER 41 HA -0.09 0.20 0.17 -0.75 4.49 4.02 3gk4X1 SER 41 HB2 -0.25 -0.04 0.08 -0.04 3.95 3.70 3gk4X1 SER 41 HB3 -0.12 0.25 0.09 -0.04 3.93 4.10 3gk4X1 HIS 42 H -0.19 0.04 -0.41 -0.55 8.41 7.30 3gk4X1 HIS 42 HA -0.14 0.20 0.80 -0.75 4.63 4.74 3gk4X1 HIS 42 HB2 -0.57 -0.01 -0.03 -0.04 3.26 2.61 3gk4X1 HIS 42 HB3 -0.34 0.01 0.08 -0.04 3.20 2.91 3gk4X1 HIS 42 HD2 -0.10 0.02 -0.03 -0.04 6.97 6.82 3gk4X1 HIS 42 HE1 -0.06 0.02 -0.04 -0.04 7.75 7.62 3gk4X1 PHE 43 H 0.00 0.34 -0.16 -0.55 8.34 7.97 3gk4X1 PHE 43 HA -0.02 0.21 0.94 -0.75 4.62 5.00 3gk4X1 PHE 43 HB2 -0.02 0.02 0.08 -0.04 3.15 3.18 3gk4X1 PHE 43 HB3 -0.04 -0.02 -0.01 -0.04 3.06 2.94 3gk4X1 PHE 43 HD2 -0.02 0.04 -0.00 -0.04 7.28 7.26 3gk4X1 PHE 43 HE2 -0.00 0.00 -0.03 -0.04 7.38 7.30 3gk4X1 PHE 43 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.19 3gk4X1 LEU 44 H 0.08 0.63 0.19 -0.55 8.37 8.72 3gk4X1 LEU 44 HA 0.07 0.13 0.91 -0.75 4.35 4.71 3gk4X1 LEU 44 HB2 0.09 0.06 -0.04 -0.04 1.64 1.71 3gk4X1 LEU 44 HB3 0.08 0.00 -0.06 -0.04 1.64 1.63 3gk4X1 LEU 44 HG 0.10 -0.06 -0.19 -0.04 1.64 1.44 3gk4X1 LEU 44 HD13 0.21 -0.02 -0.05 -0.04 0.93 1.03 3gk4X1 LEU 44 HD23 0.06 0.04 -0.07 -0.04 0.89 0.88 3gk4X1 GLU 45 H 0.04 0.07 0.07 -0.55 8.60 8.23 3gk4X1 GLU 45 HA 0.00 0.04 0.35 -0.75 4.29 3.94 3gk4X1 GLU 45 HB2 0.02 0.00 0.10 -0.04 2.09 2.17 3gk4X1 GLU 45 HB3 0.02 -0.06 0.03 -0.04 1.99 1.94 3gk4X1 GLU 45 HG2 0.01 0.20 -0.06 -0.04 2.34 2.45 3gk4X1 GLU 45 HG3 0.01 -0.01 0.06 -0.04 2.34 2.35 3gk4X1 GLU 46 H -0.01 0.10 0.15 -0.55 8.60 8.30 3gk4X1 GLU 46 HA 0.00 0.08 0.48 -0.75 4.29 4.09 3gk4X1 GLU 46 HB2 -0.02 0.07 0.15 -0.04 2.09 2.25 3gk4X1 GLU 46 HB3 -0.00 -0.07 0.03 -0.04 1.99 1.91 3gk4X1 GLU 46 HG2 -0.00 0.04 -0.21 -0.04 2.34 2.13 3gk4X1 GLU 46 HG3 -0.01 0.05 0.05 -0.04 2.34 2.39 3gk4X1 ILE 47 H 0.01 0.16 0.12 -0.55 8.25 7.99 3gk4X1 ILE 47 HA 0.01 0.08 0.61 -0.75 4.18 4.12 3gk4X1 ILE 47 HB 0.01 0.03 0.15 -0.04 1.89 2.04 3gk4X1 ILE 47 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.35 3gk4X1 ILE 47 HG13 0.02 0.19 -0.07 -0.04 1.21 1.32 3gk4X1 ILE 47 HG23 0.00 -0.05 -0.16 -0.04 0.93 0.69 3gk4X1 ILE 47 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 3gk4X1 LYS 48 H 0.00 0.13 0.14 -0.55 8.42 8.14 3gk4X1 LYS 48 HA 0.00 0.27 0.88 -0.75 4.32 4.72 3gk4X1 LYS 48 HB2 0.00 -0.00 -0.00 -0.04 1.87 1.82 3gk4X1 LYS 48 HB3 0.00 -0.00 0.14 -0.04 1.79 1.89 3gk4X1 LYS 48 HG2 0.00 0.05 -0.19 -0.04 1.46 1.28 3gk4X1 LYS 48 HG3 0.00 0.08 -0.32 -0.04 1.46 1.18 3gk4X1 LYS 48 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 3gk4X1 LYS 48 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.61 3gk4X1 LYS 48 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 3gk4X1 LYS 48 HE3 -0.00 0.04 -0.06 -0.04 2.99 2.92 3gk4X1 GLU 49 H 0.00 0.15 0.01 -0.55 8.60 8.21 3gk4X1 GLU 49 HA 0.00 0.28 0.99 -0.75 4.29 4.81 3gk4X1 GLU 49 HB2 0.00 -0.09 0.05 -0.04 2.09 2.02 3gk4X1 GLU 49 HB3 0.00 -0.08 -0.03 -0.04 1.99 1.85 3gk4X1 GLU 49 HG2 0.00 0.28 -0.32 -0.04 2.34 2.26 3gk4X1 GLU 49 HG3 0.00 -0.01 -0.19 -0.04 2.34 2.11 3gk4X1 GLN 50 H -0.00 0.27 0.16 -0.55 8.47 8.35 3gk4X1 GLN 50 HA -0.00 0.07 0.30 -0.75 4.36 3.98 3gk4X1 GLN 50 HB2 -0.00 0.07 0.13 -0.04 2.15 2.31 3gk4X1 GLN 50 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 3gk4X1 GLN 50 HG2 -0.00 0.07 -0.00 -0.04 2.40 2.42 3gk4X1 GLN 50 HG3 -0.00 -0.03 -0.09 -0.04 2.39 2.23 3gk4X1 GLN 50 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 3gk4X1 GLN 50 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.63 3gk4X1 GLU 51 H -0.00 0.12 -0.16 -0.55 8.60 8.01 3gk4X1 GLU 51 HA -0.00 0.11 0.41 -0.75 4.29 4.06 3gk4X1 GLU 51 HB2 -0.00 0.07 0.09 -0.04 2.09 2.21 3gk4X1 GLU 51 HB3 -0.00 0.01 0.09 -0.04 1.99 2.04 3gk4X1 GLU 51 HG2 0.00 -0.08 -0.02 -0.04 2.34 2.20 3gk4X1 GLU 51 HG3 -0.00 0.05 -0.23 -0.04 2.34 2.11 3gk4X1 VAL 52 H -0.00 0.14 -0.30 -0.55 8.24 7.53 3gk4X1 VAL 52 HA -0.00 0.12 0.56 -0.75 4.13 4.05 3gk4X1 VAL 52 HB 0.00 -0.02 0.13 -0.04 2.12 2.19 3gk4X1 VAL 52 HG13 0.01 0.03 -0.07 -0.04 0.97 0.89 3gk4X1 VAL 52 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 3gk4X1 VAL 53 H -0.01 0.37 -0.03 -0.55 8.24 8.02 3gk4X1 VAL 53 HA -0.02 0.04 0.39 -0.75 4.13 3.79 3gk4X1 VAL 53 HB -0.01 0.14 0.18 -0.04 2.12 2.39 3gk4X1 VAL 53 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 3gk4X1 VAL 53 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.88 3gk4X1 ASP 54 H -0.01 0.63 -0.11 -0.55 8.40 8.37 3gk4X1 ASP 54 HA -0.01 -0.00 0.38 -0.75 4.63 4.24 3gk4X1 ASP 54 HB2 -0.01 0.08 0.14 -0.04 2.71 2.89 3gk4X1 ASP 54 HB3 -0.01 0.00 0.00 -0.04 2.70 2.65 3gk4X1 LYS 55 H -0.01 0.45 -0.18 -0.55 8.42 8.13 3gk4X1 LYS 55 HA -0.01 0.02 0.37 -0.75 4.32 3.94 3gk4X1 LYS 55 HB2 -0.01 0.09 0.16 -0.04 1.87 2.07 3gk4X1 LYS 55 HB3 -0.01 0.03 0.11 -0.04 1.79 1.88 3gk4X1 LYS 55 HG2 -0.00 -0.00 -0.02 -0.04 1.46 1.39 3gk4X1 LYS 55 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.33 3gk4X1 LYS 55 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 3gk4X1 LYS 55 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.64 3gk4X1 LYS 55 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 3gk4X1 LYS 55 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3gk4X1 VAL 56 H -0.03 0.62 -0.09 -0.55 8.24 8.20 3gk4X1 VAL 56 HA -0.05 0.04 0.48 -0.75 4.13 3.85 3gk4X1 VAL 56 HB -0.06 0.05 0.13 -0.04 2.12 2.19 3gk4X1 VAL 56 HG13 -0.19 -0.01 -0.13 -0.04 0.97 0.59 3gk4X1 VAL 56 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 3gk4X1 MET 57 H -0.05 0.61 -0.05 -0.55 8.47 8.43 3gk4X1 MET 57 HA -0.08 -0.03 0.42 -0.75 4.52 4.08 3gk4X1 MET 57 HB2 -0.04 -0.05 0.07 -0.04 2.15 2.08 3gk4X1 MET 57 HB3 -0.03 0.12 0.11 -0.04 2.03 2.19 3gk4X1 MET 57 HG2 -0.02 0.07 -0.08 -0.04 2.63 2.57 3gk4X1 MET 57 HG3 -0.02 -0.02 -0.38 -0.04 2.56 2.10 3gk4X1 MET 57 HE3 -0.02 0.04 -0.10 -0.04 2.10 1.98 3gk4X1 GLU 58 H -0.03 0.66 -0.13 -0.55 8.60 8.55 3gk4X1 GLU 58 HA -0.01 -0.04 0.38 -0.75 4.29 3.86 3gk4X1 GLU 58 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.12 3gk4X1 GLU 58 HB3 -0.01 0.15 0.16 -0.04 1.99 2.24 3gk4X1 GLU 58 HG2 -0.01 0.04 -0.27 -0.04 2.34 2.06 3gk4X1 GLU 58 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 3gk4X1 THR 59 H -0.03 0.48 -0.29 -0.55 8.28 7.90 3gk4X1 THR 59 HA -0.01 0.02 0.43 -0.75 4.39 4.08 3gk4X1 THR 59 HB -0.04 0.12 0.21 -0.04 4.32 4.56 3gk4X1 THR 59 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.10 3gk4X1 LEU 60 H -0.07 0.50 -0.07 -0.55 8.37 8.18 3gk4X1 LEU 60 HA -0.03 0.07 0.32 -0.75 4.35 3.96 3gk4X1 LEU 60 HB2 -0.11 0.01 0.02 -0.04 1.64 1.52 3gk4X1 LEU 60 HB3 -0.08 -0.10 0.03 -0.04 1.64 1.45 3gk4X1 LEU 60 HG -0.25 0.29 0.03 -0.04 1.64 1.66 3gk4X1 LEU 60 HD13 -0.87 -0.03 -0.06 -0.04 0.93 -0.07 3gk4X1 LEU 60 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 3gk4X1 ASP 61 H -0.02 0.48 -0.41 -0.55 8.40 7.91 3gk4X1 ASP 61 HA 0.01 -0.04 0.42 -0.75 4.63 4.26 3gk4X1 ASP 61 HB2 -0.01 0.12 -0.04 -0.04 2.71 2.74 3gk4X1 ASP 61 HB3 -0.01 0.17 0.16 -0.04 2.70 2.98 3gk4X1 SER 62 H 0.01 0.36 0.27 -0.55 8.46 8.55 3gk4X1 SER 62 HA 0.00 0.18 0.34 -0.75 4.49 4.26 3gk4X1 SER 62 HB2 0.01 -0.12 0.09 -0.04 3.95 3.89 3gk4X1 SER 62 HB3 0.00 0.02 0.05 -0.04 3.93 3.97 3gk4X1 ASP 63 H 0.01 -0.00 -0.09 -0.55 8.40 7.77 3gk4X1 ASP 63 HA 0.01 0.27 0.79 -0.75 4.63 4.95 3gk4X1 ASP 63 HB2 0.01 0.06 0.14 -0.04 2.71 2.89 3gk4X1 ASP 63 HB3 0.02 -0.00 0.05 -0.04 2.70 2.73 3gk4X1 GLY 64 H 0.01 0.26 -0.45 -0.55 8.43 7.71 3gk4X1 GLY 64 HA2 0.00 0.10 0.30 -0.51 4.01 3.90 3gk4X1 GLY 64 HA3 0.01 0.11 0.23 -0.51 4.01 3.84 3gk4X1 ASP 65 H 0.02 -0.01 -0.25 -0.55 8.40 7.60 3gk4X1 ASP 65 HA 0.01 0.26 0.75 -0.75 4.63 4.89 3gk4X1 ASP 65 HB2 0.02 0.02 0.12 -0.04 2.71 2.83 3gk4X1 ASP 65 HB3 0.02 0.09 -0.02 -0.04 2.70 2.74 3gk4X1 GLY 66 H 0.01 0.08 -0.24 -0.55 8.43 7.74 3gk4X1 GLY 66 HA2 0.00 0.04 0.24 -0.51 4.01 3.78 3gk4X1 GLY 66 HA3 0.01 0.17 0.53 -0.51 4.01 4.20 3gk4X1 GLU 67 H 0.02 0.05 -0.28 -0.55 8.60 7.84 3gk4X1 GLU 67 HA 0.01 0.22 0.86 -0.75 4.29 4.62 3gk4X1 GLU 67 HB2 0.04 -0.07 -0.22 -0.04 2.09 1.80 3gk4X1 GLU 67 HB3 0.04 0.07 -0.22 -0.04 1.99 1.83 3gk4X1 GLU 67 HG2 0.01 0.06 -0.33 -0.04 2.34 2.04 3gk4X1 GLU 67 HG3 0.02 0.09 -0.26 -0.04 2.34 2.15 3gk4X1 CYS 68 H 0.05 0.74 0.22 -0.55 8.50 8.97 3gk4X1 CYS 68 HA 0.07 0.09 0.80 -0.75 4.58 4.79 3gk4X1 CYS 68 HB2 0.02 0.03 -0.03 -0.04 2.97 2.95 3gk4X1 CYS 68 HB3 0.11 -0.03 0.20 -0.04 2.97 3.22 3gk4X1 ASP 69 H 0.10 0.10 0.12 -0.55 8.40 8.17 3gk4X1 ASP 69 HA 0.30 0.31 0.82 -0.75 4.63 5.30 3gk4X1 ASP 69 HB2 0.12 0.01 0.24 -0.04 2.71 3.04 3gk4X1 ASP 69 HB3 0.11 0.07 0.07 -0.04 2.70 2.91 3gk4X1 PHE 70 H 0.10 0.24 0.21 -0.55 8.34 8.33 3gk4X1 PHE 70 HA -1.06 0.15 0.35 -0.75 4.62 3.31 3gk4X1 PHE 70 HB2 -0.54 0.12 0.15 -0.04 3.15 2.84 3gk4X1 PHE 70 HB3 -0.20 -0.03 0.16 -0.04 3.06 2.95 3gk4X1 PHE 70 HD2 -0.72 0.01 -0.05 -0.04 7.28 6.47 3gk4X1 PHE 70 HE2 0.01 0.05 -0.07 -0.04 7.38 7.33 3gk4X1 PHE 70 HZ 0.05 0.02 -0.06 -0.04 7.32 7.29 3gk4X1 GLN 71 H 0.04 0.10 -0.01 -0.55 8.47 8.05 3gk4X1 GLN 71 HA -0.13 0.12 0.46 -0.75 4.36 4.05 3gk4X1 GLN 71 HB2 0.01 -0.05 0.09 -0.04 2.15 2.16 3gk4X1 GLN 71 HB3 -0.01 0.08 -0.00 -0.04 2.02 2.04 3gk4X1 GLN 71 HG2 0.07 -0.03 0.07 -0.04 2.40 2.47 3gk4X1 GLN 71 HG3 0.03 0.07 0.03 -0.04 2.39 2.48 3gk4X1 GLN 71 HE21 0.24 0.06 -0.04 -0.04 6.97 7.19 3gk4X1 GLN 71 HE22 0.26 -0.05 -0.02 -0.04 7.69 7.84 3gk4X1 GLU 72 H 0.00 0.01 -0.29 -0.55 8.60 7.78 3gk4X1 GLU 72 HA -0.00 0.12 0.60 -0.75 4.29 4.25 3gk4X1 GLU 72 HB2 0.06 -0.09 0.15 -0.04 2.09 2.17 3gk4X1 GLU 72 HB3 0.03 0.27 0.15 -0.04 1.99 2.40 3gk4X1 GLU 72 HG2 0.01 0.09 0.22 -0.04 2.34 2.62 3gk4X1 GLU 72 HG3 0.02 -0.09 0.08 -0.04 2.34 2.30 3gk4X1 PHE 73 H 0.08 0.55 -0.16 -0.55 8.34 8.25 3gk4X1 PHE 73 HA 0.12 0.02 0.54 -0.75 4.62 4.55 3gk4X1 PHE 73 HB2 0.22 0.03 0.05 -0.04 3.15 3.40 3gk4X1 PHE 73 HB3 -0.47 0.13 0.16 -0.04 3.06 2.84 3gk4X1 PHE 73 HD2 -0.02 0.00 -0.05 -0.04 7.28 7.17 3gk4X1 PHE 73 HE2 0.18 0.04 -0.03 -0.04 7.38 7.52 3gk4X1 PHE 73 HZ 0.12 0.03 -0.05 -0.04 7.32 7.38 3gk4X1 MET 74 H -0.32 0.58 -0.06 -0.55 8.47 8.12 3gk4X1 MET 74 HA -0.39 0.01 0.45 -0.75 4.52 3.85 3gk4X1 MET 74 HB2 -0.26 0.07 0.18 -0.04 2.15 2.10 3gk4X1 MET 74 HB3 -0.18 -0.02 -0.01 -0.04 2.03 1.78 3gk4X1 MET 74 HG2 -1.03 0.07 0.01 -0.04 2.63 1.65 3gk4X1 MET 74 HG3 -0.21 -0.02 0.00 -0.04 2.56 2.29 3gk4X1 MET 74 HE3 -0.10 -0.01 0.02 -0.04 2.10 1.97 3gk4X1 ALA 75 H -0.10 0.45 -0.17 -0.55 8.40 8.02 3gk4X1 ALA 75 HA -0.07 0.02 0.57 -0.75 4.34 4.10 3gk4X1 ALA 75 HB3 -0.02 0.04 0.15 -0.04 1.41 1.53 3gk4X1 PHE 76 H 0.04 0.51 -0.13 -0.55 8.34 8.20 3gk4X1 PHE 76 HA -0.11 0.01 0.48 -0.75 4.62 4.24 3gk4X1 PHE 76 HB2 -0.06 0.03 0.16 -0.04 3.15 3.24 3gk4X1 PHE 76 HB3 -0.27 0.18 0.27 -0.04 3.06 3.20 3gk4X1 PHE 76 HD2 -0.03 -0.00 0.02 -0.04 7.28 7.23 3gk4X1 PHE 76 HE2 0.03 0.00 -0.05 -0.04 7.38 7.32 3gk4X1 PHE 76 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 3gk4X1 VAL 77 H -0.44 0.68 -0.00 -0.55 8.24 7.93 3gk4X1 VAL 77 HA -0.52 -0.00 0.43 -0.75 4.13 3.28 3gk4X1 VAL 77 HB -0.39 0.10 0.15 -0.04 2.12 1.94 3gk4X1 VAL 77 HG13 -0.21 -0.02 -0.07 -0.04 0.97 0.63 3gk4X1 VAL 77 HG23 -0.79 0.02 0.02 -0.04 0.95 0.16 3gk4X1 ALA 78 H -0.18 0.50 -0.26 -0.55 8.40 7.92 3gk4X1 ALA 78 HA -0.13 -0.02 0.42 -0.75 4.34 3.86 3gk4X1 ALA 78 HB3 -0.08 0.03 0.12 -0.04 1.41 1.43 3gk4X1 MET 79 H -0.10 0.58 -0.09 -0.55 8.47 8.31 3gk4X1 MET 79 HA -0.04 -0.01 0.45 -0.75 4.52 4.16 3gk4X1 MET 79 HB2 -0.02 0.17 0.21 -0.04 2.15 2.46 3gk4X1 MET 79 HB3 0.00 -0.06 0.03 -0.04 2.03 1.96 3gk4X1 MET 79 HG2 0.01 -0.06 0.04 -0.04 2.63 2.58 3gk4X1 MET 79 HG3 0.00 0.28 0.11 -0.04 2.56 2.92 3gk4X1 MET 79 HE3 0.05 -0.02 -0.21 -0.04 2.10 1.88 3gk4X1 ILE 80 H -0.27 0.57 -0.12 -0.55 8.25 7.88 3gk4X1 ILE 80 HA -0.20 0.02 0.34 -0.75 4.18 3.59 3gk4X1 ILE 80 HB -0.41 0.10 0.15 -0.04 1.89 1.70 3gk4X1 ILE 80 HG12 -0.35 -0.04 -0.00 -0.04 1.49 1.05 3gk4X1 ILE 80 HG13 -0.69 0.27 0.06 -0.04 1.21 0.81 3gk4X1 ILE 80 HG23 -0.43 -0.01 -0.12 -0.04 0.93 0.32 3gk4X1 ILE 80 HD13 -0.92 -0.03 -0.07 -0.04 0.88 -0.18 3gk4X1 THR 81 H -0.22 0.67 -0.07 -0.55 8.28 8.11 3gk4X1 THR 81 HA -0.21 -0.00 0.49 -0.75 4.39 3.92 3gk4X1 THR 81 HB -0.12 0.06 0.14 -0.04 4.32 4.36 3gk4X1 THR 81 HG23 -0.11 -0.03 -0.01 -0.04 1.22 1.03 3gk4X1 THR 82 H -0.07 0.68 -0.11 -0.55 8.28 8.23 3gk4X1 THR 82 HA 0.10 -0.01 0.47 -0.75 4.39 4.20 3gk4X1 THR 82 HB -0.01 0.09 0.15 -0.04 4.32 4.51 3gk4X1 THR 82 HG23 0.06 -0.02 -0.02 -0.04 1.22 1.20 3gk4X1 ALA 83 H -0.05 0.59 -0.13 -0.55 8.40 8.27 3gk4X1 ALA 83 HA 0.02 0.00 0.47 -0.75 4.34 4.08 3gk4X1 ALA 83 HB3 -0.03 0.02 0.12 -0.04 1.41 1.49 3gk4X1 CYS 84 H -0.08 0.55 -0.09 -0.55 8.50 8.33 3gk4X1 CYS 84 HA 0.12 0.04 0.49 -0.75 4.58 4.48 3gk4X1 CYS 84 HB2 -0.30 0.03 0.12 -0.04 2.97 2.78 3gk4X1 CYS 84 HB3 -0.14 0.06 0.17 -0.04 2.97 3.02 3gk4X1 HIS 85 H 0.14 0.59 -0.09 -0.55 8.41 8.51 3gk4X1 HIS 85 HA 0.10 -0.02 0.48 -0.75 4.63 4.43 3gk4X1 HIS 85 HB2 -0.00 0.03 0.16 -0.04 3.26 3.41 3gk4X1 HIS 85 HB3 0.00 0.14 0.26 -0.04 3.20 3.56 3gk4X1 HIS 85 HD2 0.04 -0.02 0.06 -0.04 6.97 7.00 3gk4X1 HIS 85 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 3gk4X1 GLU 86 H 0.04 0.55 -0.19 -0.55 8.60 8.45 3gk4X1 GLU 86 HA -0.22 0.00 0.34 -0.75 4.29 3.66 3gk4X1 GLU 86 HB2 -0.01 0.10 0.15 -0.04 2.09 2.28 3gk4X1 GLU 86 HB3 -0.06 -0.05 0.01 -0.04 1.99 1.85 3gk4X1 GLU 86 HG2 -0.14 -0.06 0.01 -0.04 2.34 2.12 3gk4X1 GLU 86 HG3 -0.09 0.05 0.06 -0.04 2.34 2.32 3gk4X1 PHE 87 H 0.15 0.48 -0.17 -0.55 8.34 8.25 3gk4X1 PHE 87 HA -0.18 -0.02 0.47 -0.75 4.62 4.13 3gk4X1 PHE 87 HB2 -0.14 0.09 0.18 -0.04 3.15 3.24 3gk4X1 PHE 87 HB3 -0.34 0.08 0.16 -0.04 3.06 2.92 3gk4X1 PHE 87 HD2 -1.46 0.01 -0.09 -0.04 7.28 5.69 3gk4X1 PHE 87 HE2 -0.29 -0.04 -0.01 -0.04 7.38 7.00 3gk4X1 PHE 87 HZ -0.13 -0.04 -0.00 -0.04 7.32 7.11 3gk4X1 PHE 88 H 0.31 0.33 -0.16 -0.55 8.34 8.27 3gk4X1 PHE 88 HA 0.04 0.12 0.70 -0.75 4.62 4.73 3gk4X1 PHE 88 HB2 0.12 0.05 0.07 -0.04 3.15 3.34 3gk4X1 PHE 88 HB3 0.09 -0.06 0.01 -0.04 3.06 3.06 3gk4X1 PHE 88 HD2 0.17 0.19 0.06 -0.04 7.28 7.66 3gk4X1 PHE 88 HE2 0.10 -0.02 0.01 -0.04 7.38 7.42 3gk4X1 PHE 88 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.23 3gk4X1 GLU 89 H 0.13 0.63 0.08 -0.55 8.60 8.89 3gk4X1 GLU 89 HA 0.05 -0.01 0.21 -0.75 4.29 3.79 3gk4X1 GLU 89 HB2 -0.08 -0.10 0.04 -0.04 2.09 1.92 3gk4X1 GLU 89 HB3 -0.22 0.05 0.03 -0.04 1.99 1.81 3gk4X1 GLU 89 HG2 -0.05 0.03 -0.74 -0.04 2.34 1.55 3gk4X1 GLU 89 HG3 -0.05 -0.08 -0.07 -0.04 2.34 2.09