============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 58 0.840 -5.026 -13.235 1.326 -99.200 -91.000 PHE 79 1.000 -2.696 4.293 8.039 -99.200 -91.000 TYR 85 0.840 -2.703 -5.223 5.503 -99.200 -91.000 HIS 100 0.900 19.458 5.095 -5.835 -99.200 -91.000 PHE 126 1.000 12.213 -6.898 -2.592 -99.200 -91.000 HIS 139 0.900 3.705 -4.810 1.241 -99.200 -91.000 HIS 149 0.900 14.119 -2.709 15.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvzA16 GLY 1 HA2 0.01 -0.05 0.18 -0.51 4.01 3.64 2jvzA16 GLY 1 HA3 0.01 -0.03 0.13 -0.51 4.01 3.60 2jvzA16 THR 2 H 0.01 0.18 0.10 -0.55 8.28 8.02 2jvzA16 THR 2 HA 0.01 0.14 0.72 -0.75 4.39 4.50 2jvzA16 THR 2 HB 0.01 0.11 0.14 -0.04 4.32 4.54 2jvzA16 THR 2 HG23 0.01 -0.03 -0.00 -0.04 1.22 1.16 2jvzA16 VAL 3 H 0.00 0.46 -0.05 -0.55 8.24 8.11 2jvzA16 VAL 3 HA 0.00 0.55 0.97 -0.75 4.13 4.90 2jvzA16 VAL 3 HB 0.00 -0.07 -0.09 -0.04 2.12 1.92 2jvzA16 VAL 3 HG13 0.00 0.01 -0.29 -0.04 0.97 0.65 2jvzA16 VAL 3 HG23 0.00 0.03 0.00 -0.04 0.95 0.94 2jvzA16 GLN 4 H 0.00 0.19 0.30 -0.55 8.47 8.41 2jvzA16 GLN 4 HA 0.00 0.20 0.85 -0.75 4.36 4.65 2jvzA16 GLN 4 HB2 -0.00 -0.02 0.01 -0.04 2.15 2.10 2jvzA16 GLN 4 HB3 -0.00 -0.00 0.04 -0.04 2.02 2.02 2jvzA16 GLN 4 HG2 -0.00 0.09 -0.13 -0.04 2.40 2.32 2jvzA16 GLN 4 HG3 -0.00 0.02 -0.39 -0.04 2.39 1.98 2jvzA16 GLN 4 HE21 -0.00 0.03 -0.08 -0.04 6.97 6.88 2jvzA16 GLN 4 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.57 2jvzA16 GLU 5 H 0.00 0.16 0.13 -0.55 8.60 8.34 2jvzA16 GLU 5 HA 0.00 0.70 1.09 -0.75 4.29 5.33 2jvzA16 GLU 5 HB2 0.00 -0.04 0.11 -0.04 2.09 2.12 2jvzA16 GLU 5 HB3 0.00 -0.02 -0.08 -0.04 1.99 1.84 2jvzA16 GLU 5 HG2 0.00 0.07 -0.29 -0.04 2.34 2.08 2jvzA16 GLU 5 HG3 0.00 -0.06 -0.29 -0.04 2.34 1.95 2jvzA16 ILE 6 H 0.00 0.57 0.35 -0.55 8.25 8.61 2jvzA16 ILE 6 HA 0.00 0.16 0.93 -0.75 4.18 4.52 2jvzA16 ILE 6 HB 0.00 -0.03 0.03 -0.04 1.89 1.85 2jvzA16 ILE 6 HG12 0.00 0.03 -0.04 -0.04 1.49 1.44 2jvzA16 ILE 6 HG13 0.00 0.04 -0.13 -0.04 1.21 1.08 2jvzA16 ILE 6 HG23 0.00 0.03 -0.16 -0.04 0.93 0.76 2jvzA16 ILE 6 HD13 0.00 -0.03 -0.20 -0.04 0.88 0.62 2jvzA16 MET 7 H 0.00 0.15 0.13 -0.55 8.47 8.21 2jvzA16 MET 7 HA 0.00 0.27 0.75 -0.75 4.52 4.79 2jvzA16 MET 7 HB2 0.00 -0.00 -0.00 -0.04 2.15 2.11 2jvzA16 MET 7 HB3 0.00 0.00 0.10 -0.04 2.03 2.09 2jvzA16 MET 7 HG2 0.00 -0.01 -0.11 -0.04 2.63 2.47 2jvzA16 MET 7 HG3 0.00 -0.02 -0.34 -0.04 2.56 2.16 2jvzA16 MET 7 HE3 0.00 -0.01 -0.16 -0.04 2.10 1.89 2jvzA16 ILE 8 H 0.00 0.88 0.37 -0.55 8.25 8.95 2jvzA16 ILE 8 HA 0.00 0.21 0.80 -0.75 4.18 4.44 2jvzA16 ILE 8 HB 0.00 -0.04 0.19 -0.04 1.89 2.00 2jvzA16 ILE 8 HG12 0.00 -0.08 -0.11 -0.04 1.49 1.27 2jvzA16 ILE 8 HG13 0.00 0.05 -0.15 -0.04 1.21 1.07 2jvzA16 ILE 8 HG23 0.00 -0.00 -0.24 -0.04 0.93 0.65 2jvzA16 ILE 8 HD13 0.00 -0.02 -0.22 -0.04 0.88 0.60 2jvzA16 PRO 9 HA 0.00 0.01 0.48 -0.51 4.44 4.42 2jvzA16 PRO 9 HB2 -0.00 0.02 -0.07 -0.04 2.28 2.19 2jvzA16 PRO 9 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 2jvzA16 PRO 9 HG2 0.00 0.14 0.04 -0.04 2.03 2.17 2jvzA16 PRO 9 HG3 0.00 0.02 0.00 -0.04 2.03 2.01 2jvzA16 PRO 9 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 2jvzA16 PRO 9 HD3 0.00 0.58 0.29 -0.04 3.65 4.48 2jvzA16 ALA 10 H -0.00 0.13 0.09 -0.55 8.40 8.07 2jvzA16 ALA 10 HA -0.00 0.05 0.54 -0.75 4.34 4.17 2jvzA16 ALA 10 HB3 -0.00 0.06 0.07 -0.04 1.41 1.49 2jvzA16 GLY 11 H -0.00 0.12 0.15 -0.55 8.43 8.15 2jvzA16 GLY 11 HA2 -0.01 0.00 0.42 -0.51 4.01 3.92 2jvzA16 GLY 11 HA3 -0.01 0.33 0.84 -0.51 4.01 4.67 2jvzA16 LYS 12 H -0.00 0.50 -0.59 -0.55 8.42 7.77 2jvzA16 LYS 12 HA -0.01 0.16 0.58 -0.75 4.32 4.30 2jvzA16 LYS 12 HB2 -0.00 0.24 0.09 -0.04 1.87 2.16 2jvzA16 LYS 12 HB3 0.00 -0.14 0.20 -0.04 1.79 1.81 2jvzA16 LYS 12 HG2 0.00 0.06 0.09 -0.04 1.46 1.57 2jvzA16 LYS 12 HG3 -0.00 0.09 0.10 -0.04 1.46 1.60 2jvzA16 LYS 12 HD2 -0.01 -0.22 -0.32 -0.04 1.69 1.11 2jvzA16 LYS 12 HD3 -0.00 -0.08 -0.12 -0.04 1.68 1.43 2jvzA16 LYS 12 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2jvzA16 LYS 12 HE3 -0.01 0.39 -0.02 -0.04 2.99 3.31 2jvzA16 ALA 13 H -0.00 0.06 -0.55 -0.55 8.40 7.36 2jvzA16 ALA 13 HA 0.00 0.12 0.50 -0.75 4.34 4.20 2jvzA16 ALA 13 HB3 -0.00 0.05 0.09 -0.04 1.41 1.51 2jvzA16 GLY 14 H -0.01 0.36 -0.20 -0.55 8.43 8.04 2jvzA16 GLY 14 HA2 -0.00 -0.16 0.28 -0.51 4.01 3.62 2jvzA16 GLY 14 HA3 -0.01 0.20 0.23 -0.51 4.01 3.92 2jvzA16 LEU 15 H -0.00 0.17 -0.82 -0.55 8.37 7.18 2jvzA16 LEU 15 HA 0.00 0.10 0.54 -0.75 4.35 4.23 2jvzA16 LEU 15 HB2 0.00 0.15 0.12 -0.04 1.64 1.88 2jvzA16 LEU 15 HB3 0.01 0.06 -0.06 -0.04 1.64 1.61 2jvzA16 LEU 15 HG -0.01 -0.10 0.08 -0.04 1.64 1.57 2jvzA16 LEU 15 HD13 -0.01 0.15 0.13 -0.04 0.93 1.15 2jvzA16 LEU 15 HD23 -0.02 -0.06 -0.27 -0.04 0.89 0.50 2jvzA16 VAL 16 H 0.00 0.45 0.06 -0.55 8.24 8.20 2jvzA16 VAL 16 HA 0.01 0.18 0.62 -0.75 4.13 4.19 2jvzA16 VAL 16 HB 0.00 -0.05 0.08 -0.04 2.12 2.11 2jvzA16 VAL 16 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.74 2jvzA16 VAL 16 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 2jvzA16 ILE 17 H 0.00 0.33 0.19 -0.55 8.25 8.22 2jvzA16 ILE 17 HA 0.00 0.18 0.76 -0.75 4.18 4.37 2jvzA16 ILE 17 HB 0.00 0.01 0.04 -0.04 1.89 1.89 2jvzA16 ILE 17 HG12 0.00 0.18 0.18 -0.04 1.49 1.82 2jvzA16 ILE 17 HG13 0.00 -0.41 -0.27 -0.04 1.21 0.49 2jvzA16 ILE 17 HG23 0.00 0.03 -0.03 -0.04 0.93 0.89 2jvzA16 ILE 17 HD13 0.00 0.04 -0.04 -0.04 0.88 0.85 2jvzA16 GLY 18 H 0.00 0.51 -0.02 -0.55 8.43 8.37 2jvzA16 GLY 18 HA2 -0.00 0.57 0.31 -0.51 4.01 4.38 2jvzA16 GLY 18 HA3 0.00 -0.15 0.70 -0.51 4.01 4.05 2jvzA16 LYS 19 H -0.00 0.24 -0.24 -0.55 8.42 7.86 2jvzA16 LYS 19 HA -0.00 0.04 0.25 -0.75 4.32 3.86 2jvzA16 LYS 19 HB2 -0.00 0.23 0.06 -0.04 1.87 2.11 2jvzA16 LYS 19 HB3 -0.00 0.06 0.02 -0.04 1.79 1.83 2jvzA16 LYS 19 HG2 -0.00 -0.17 -0.17 -0.04 1.46 1.08 2jvzA16 LYS 19 HG3 -0.01 0.09 -0.03 -0.04 1.46 1.47 2jvzA16 LYS 19 HD2 -0.00 0.07 -0.00 -0.04 1.69 1.71 2jvzA16 LYS 19 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 2jvzA16 LYS 19 HE2 -0.00 -0.21 0.01 -0.04 2.99 2.74 2jvzA16 LYS 19 HE3 -0.01 0.08 0.02 -0.04 2.99 3.05 2jvzA16 GLY 20 H -0.00 0.77 0.09 -0.55 8.43 8.75 2jvzA16 GLY 20 HA2 -0.00 0.18 0.62 -0.51 4.01 4.30 2jvzA16 GLY 20 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 2jvzA16 GLY 21 H 0.00 -0.02 -0.65 -0.55 8.43 7.22 2jvzA16 GLY 21 HA2 0.00 0.04 0.24 -0.51 4.01 3.79 2jvzA16 GLY 21 HA3 0.00 0.22 0.69 -0.51 4.01 4.41 2jvzA16 GLU 22 H 0.00 0.03 -0.04 -0.55 8.60 8.04 2jvzA16 GLU 22 HA 0.00 0.10 0.36 -0.75 4.29 4.00 2jvzA16 GLU 22 HB2 0.00 0.00 0.15 -0.04 2.09 2.20 2jvzA16 GLU 22 HB3 0.00 0.05 0.01 -0.04 1.99 2.02 2jvzA16 GLU 22 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 2jvzA16 GLU 22 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 2jvzA16 THR 23 H 0.00 0.21 -0.14 -0.55 8.28 7.80 2jvzA16 THR 23 HA 0.01 0.23 0.51 -0.75 4.39 4.39 2jvzA16 THR 23 HB 0.01 -0.16 -0.99 -0.04 4.32 3.14 2jvzA16 THR 23 HG23 0.01 0.19 -0.29 -0.04 1.22 1.09 2jvzA16 ILE 24 H 0.00 0.25 -0.21 -0.55 8.25 7.75 2jvzA16 ILE 24 HA 0.01 0.09 0.34 -0.75 4.18 3.86 2jvzA16 ILE 24 HB 0.00 -0.03 0.15 -0.04 1.89 1.98 2jvzA16 ILE 24 HG12 0.00 0.01 0.04 -0.04 1.49 1.49 2jvzA16 ILE 24 HG13 0.01 -0.03 0.08 -0.04 1.21 1.23 2jvzA16 ILE 24 HG23 0.00 0.08 -0.04 -0.04 0.93 0.93 2jvzA16 ILE 24 HD13 0.01 0.00 -0.02 -0.04 0.88 0.83 2jvzA16 LYS 25 H 0.01 0.27 -0.42 -0.55 8.42 7.72 2jvzA16 LYS 25 HA 0.01 0.06 0.51 -0.75 4.32 4.15 2jvzA16 LYS 25 HB2 0.00 0.16 0.17 -0.04 1.87 2.16 2jvzA16 LYS 25 HB3 0.01 -0.04 0.10 -0.04 1.79 1.82 2jvzA16 LYS 25 HG2 0.01 -0.04 0.07 -0.04 1.46 1.45 2jvzA16 LYS 25 HG3 0.00 0.27 0.19 -0.04 1.46 1.88 2jvzA16 LYS 25 HD2 0.00 -0.02 -0.11 -0.04 1.69 1.52 2jvzA16 LYS 25 HD3 0.00 0.09 0.17 -0.04 1.68 1.91 2jvzA16 LYS 25 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 2jvzA16 LYS 25 HE3 0.00 -0.03 0.03 -0.04 2.99 2.96 2jvzA16 GLN 26 H 0.01 0.43 -0.15 -0.55 8.47 8.21 2jvzA16 GLN 26 HA 0.01 -0.11 0.44 -0.75 4.36 3.95 2jvzA16 GLN 26 HB2 0.01 0.28 0.23 -0.04 2.15 2.63 2jvzA16 GLN 26 HB3 0.00 -0.13 0.06 -0.04 2.02 1.92 2jvzA16 GLN 26 HG2 -0.00 -0.11 0.04 -0.04 2.40 2.28 2jvzA16 GLN 26 HG3 0.00 0.29 0.19 -0.04 2.39 2.83 2jvzA16 GLN 26 HE21 0.01 0.19 0.02 -0.04 6.97 7.14 2jvzA16 GLN 26 HE22 0.00 -0.06 -0.07 -0.04 7.69 7.52 2jvzA16 LEU 27 H 0.01 0.63 -0.03 -0.55 8.37 8.43 2jvzA16 LEU 27 HA 0.01 -0.01 0.48 -0.75 4.35 4.07 2jvzA16 LEU 27 HB2 0.01 0.06 0.12 -0.04 1.64 1.78 2jvzA16 LEU 27 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 2jvzA16 LEU 27 HG 0.01 0.15 0.03 -0.04 1.64 1.78 2jvzA16 LEU 27 HD13 0.01 0.00 -0.06 -0.04 0.93 0.83 2jvzA16 LEU 27 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.83 2jvzA16 GLN 28 H 0.01 0.34 -0.42 -0.55 8.47 7.86 2jvzA16 GLN 28 HA 0.01 0.69 0.89 -0.75 4.36 5.19 2jvzA16 GLN 28 HB2 0.01 0.07 0.28 -0.04 2.15 2.47 2jvzA16 GLN 28 HB3 0.01 -0.08 0.03 -0.04 2.02 1.94 2jvzA16 GLN 28 HG2 0.01 -0.15 0.18 -0.04 2.40 2.40 2jvzA16 GLN 28 HG3 0.01 0.10 0.14 -0.04 2.39 2.60 2jvzA16 GLN 28 HE21 0.01 0.07 0.08 -0.04 6.97 7.09 2jvzA16 GLN 28 HE22 0.01 -0.08 -0.03 -0.04 7.69 7.55 2jvzA16 GLU 29 H 0.01 0.86 0.25 -0.55 8.60 9.18 2jvzA16 GLU 29 HA 0.02 0.08 0.50 -0.75 4.29 4.13 2jvzA16 GLU 29 HB2 0.01 -0.17 0.16 -0.04 2.09 2.05 2jvzA16 GLU 29 HB3 0.02 0.25 0.07 -0.04 1.99 2.29 2jvzA16 GLU 29 HG2 0.01 0.11 0.22 -0.04 2.34 2.64 2jvzA16 GLU 29 HG3 0.01 0.16 0.19 -0.04 2.34 2.66 2jvzA16 ARG 30 H 0.02 0.08 0.17 -0.55 8.46 8.17 2jvzA16 ARG 30 HA 0.03 0.11 0.21 -0.75 4.34 3.93 2jvzA16 ARG 30 HB2 0.01 -0.13 0.13 -0.04 1.90 1.87 2jvzA16 ARG 30 HB3 0.02 0.13 -0.01 -0.04 1.80 1.90 2jvzA16 ARG 30 HG2 0.06 0.03 -0.10 -0.04 1.67 1.62 2jvzA16 ARG 30 HG3 -0.02 -0.06 -0.06 -0.04 1.67 1.49 2jvzA16 ARG 30 HD2 -0.03 -0.14 -0.17 -0.04 3.22 2.84 2jvzA16 ARG 30 HD3 -0.02 0.00 -0.11 -0.04 3.22 3.06 2jvzA16 ALA 31 H 0.03 0.36 -0.37 -0.55 8.40 7.87 2jvzA16 ALA 31 HA 0.05 0.22 0.62 -0.75 4.34 4.48 2jvzA16 ALA 31 HB3 0.02 0.06 -0.05 -0.04 1.41 1.41 2jvzA16 GLY 32 H 0.03 0.17 -0.53 -0.55 8.43 7.55 2jvzA16 GLY 32 HA2 0.03 0.08 0.37 -0.51 4.01 3.97 2jvzA16 GLY 32 HA3 0.03 0.01 0.64 -0.51 4.01 4.18 2jvzA16 VAL 33 H 0.02 0.15 -0.11 -0.55 8.24 7.75 2jvzA16 VAL 33 HA 0.02 0.18 0.99 -0.75 4.13 4.56 2jvzA16 VAL 33 HB 0.01 0.04 -0.17 -0.04 2.12 1.97 2jvzA16 VAL 33 HG13 0.01 -0.02 -0.33 -0.04 0.97 0.60 2jvzA16 VAL 33 HG23 0.01 -0.03 -0.16 -0.04 0.95 0.73 2jvzA16 LYS 34 H 0.01 0.49 0.25 -0.55 8.42 8.62 2jvzA16 LYS 34 HA 0.01 0.15 0.94 -0.75 4.32 4.66 2jvzA16 LYS 34 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 2jvzA16 LYS 34 HB3 0.01 -0.02 0.20 -0.04 1.79 1.94 2jvzA16 LYS 34 HG2 0.01 -0.03 -0.05 -0.04 1.46 1.34 2jvzA16 LYS 34 HG3 0.01 -0.04 -0.32 -0.04 1.46 1.07 2jvzA16 LYS 34 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2jvzA16 LYS 34 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 2jvzA16 LYS 34 HE2 0.01 0.01 -0.27 -0.04 2.99 2.69 2jvzA16 LYS 34 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 2jvzA16 MET 35 H 0.01 0.25 0.08 -0.55 8.47 8.26 2jvzA16 MET 35 HA 0.01 0.34 1.03 -0.75 4.52 5.14 2jvzA16 MET 35 HB2 0.01 -0.02 0.03 -0.04 2.15 2.13 2jvzA16 MET 35 HB3 0.00 -0.03 -0.13 -0.04 2.03 1.83 2jvzA16 MET 35 HG2 0.00 -0.04 -0.20 -0.04 2.63 2.35 2jvzA16 MET 35 HG3 0.01 0.15 -0.22 -0.04 2.56 2.45 2jvzA16 MET 35 HE3 0.00 0.04 -0.06 -0.04 2.10 2.04 2jvzA16 ILE 36 H 0.00 0.75 0.28 -0.55 8.25 8.73 2jvzA16 ILE 36 HA 0.00 0.15 1.00 -0.75 4.18 4.58 2jvzA16 ILE 36 HB 0.00 0.02 -0.09 -0.04 1.89 1.79 2jvzA16 ILE 36 HG12 0.00 -0.01 -0.06 -0.04 1.49 1.38 2jvzA16 ILE 36 HG13 0.00 -0.02 -0.30 -0.04 1.21 0.86 2jvzA16 ILE 36 HG23 0.00 0.03 0.11 -0.04 0.93 1.04 2jvzA16 ILE 36 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 2jvzA16 LEU 37 H 0.00 0.26 0.13 -0.55 8.37 8.21 2jvzA16 LEU 37 HA 0.00 0.42 0.97 -0.75 4.35 4.99 2jvzA16 LEU 37 HB2 0.00 0.07 -0.21 -0.04 1.64 1.47 2jvzA16 LEU 37 HB3 0.00 -0.00 -0.19 -0.04 1.64 1.41 2jvzA16 LEU 37 HG 0.00 -0.02 -0.05 -0.04 1.64 1.53 2jvzA16 LEU 37 HD13 0.00 0.01 -0.20 -0.04 0.93 0.70 2jvzA16 LEU 37 HD23 0.00 -0.03 -0.43 -0.04 0.89 0.39 2jvzA16 ILE 38 H 0.00 0.29 0.11 -0.55 8.25 8.10 2jvzA16 ILE 38 HA 0.00 -0.04 0.39 -0.75 4.18 3.78 2jvzA16 ILE 38 HB 0.00 0.04 0.19 -0.04 1.89 2.08 2jvzA16 ILE 38 HG12 0.00 -0.01 0.02 -0.04 1.49 1.46 2jvzA16 ILE 38 HG13 0.00 -0.01 -0.02 -0.04 1.21 1.15 2jvzA16 ILE 38 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.66 2jvzA16 ILE 38 HD13 0.00 -0.00 0.05 -0.04 0.88 0.89 2jvzA16 GLN 39 H 0.00 0.05 0.20 -0.55 8.47 8.18 2jvzA16 GLN 39 HA 0.00 0.24 0.83 -0.75 4.36 4.68 2jvzA16 GLN 39 HB2 0.00 -0.01 0.14 -0.04 2.15 2.24 2jvzA16 GLN 39 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.97 2jvzA16 GLN 39 HG2 0.00 0.08 -0.41 -0.04 2.40 2.03 2jvzA16 GLN 39 HG3 0.00 -0.03 -0.05 -0.04 2.39 2.27 2jvzA16 GLN 39 HE21 0.00 0.47 0.05 -0.04 6.97 7.46 2jvzA16 GLN 39 HE22 0.00 -0.05 0.06 -0.04 7.69 7.66 2jvzA16 ASP 40 H 0.00 0.12 0.11 -0.55 8.40 8.08 2jvzA16 ASP 40 HA 0.00 0.17 0.76 -0.75 4.63 4.80 2jvzA16 ASP 40 HB2 0.00 0.03 0.11 -0.04 2.71 2.81 2jvzA16 ASP 40 HB3 0.00 0.01 0.24 -0.04 2.70 2.90 2jvzA16 GLY 41 H 0.00 0.51 -0.36 -0.55 8.43 8.04 2jvzA16 GLY 41 HA2 0.00 0.08 0.39 -0.51 4.01 3.97 2jvzA16 GLY 41 HA3 0.00 0.04 0.25 -0.51 4.01 3.79 2jvzA16 SER 42 H 0.00 0.21 -0.00 -0.55 8.46 8.13 2jvzA16 SER 42 HA 0.00 0.09 0.40 -0.75 4.49 4.22 2jvzA16 SER 42 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 2jvzA16 SER 42 HB3 0.00 0.04 0.21 -0.04 3.93 4.14 2jvzA16 GLN 43 H 0.00 0.58 0.01 -0.55 8.47 8.52 2jvzA16 GLN 43 HA 0.00 0.21 0.76 -0.75 4.36 4.57 2jvzA16 GLN 43 HB2 0.00 0.02 -0.13 -0.04 2.15 2.00 2jvzA16 GLN 43 HB3 0.00 -0.02 0.01 -0.04 2.02 1.97 2jvzA16 GLN 43 HG2 0.00 0.01 -0.19 -0.04 2.40 2.18 2jvzA16 GLN 43 HG3 0.00 0.02 0.04 -0.04 2.39 2.41 2jvzA16 GLN 43 HE21 0.00 -0.00 -0.06 -0.04 6.97 6.87 2jvzA16 GLN 43 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 2jvzA16 ASN 44 H 0.00 0.20 0.08 -0.55 8.53 8.26 2jvzA16 ASN 44 HA 0.00 0.13 0.92 -0.75 4.76 5.06 2jvzA16 ASN 44 HB2 0.00 -0.05 0.13 -0.04 2.88 2.92 2jvzA16 ASN 44 HB3 0.00 0.33 0.01 -0.04 2.79 3.08 2jvzA16 ASN 44 HD21 0.00 0.54 0.13 -0.04 7.03 7.66 2jvzA16 ASN 44 HD22 0.00 -0.09 -0.02 -0.04 7.74 7.60 2jvzA16 THR 45 H 0.00 0.09 -0.32 -0.55 8.28 7.51 2jvzA16 THR 45 HA 0.00 0.23 0.60 -0.75 4.39 4.47 2jvzA16 THR 45 HB -0.00 0.04 -0.01 -0.04 4.32 4.31 2jvzA16 THR 45 HG23 0.00 0.04 -0.03 -0.04 1.22 1.19 2jvzA16 ASN 46 H -0.00 0.04 0.03 -0.55 8.53 8.05 2jvzA16 ASN 46 HA -0.00 0.16 0.75 -0.75 4.76 4.91 2jvzA16 ASN 46 HB2 -0.00 -0.01 0.05 -0.04 2.88 2.88 2jvzA16 ASN 46 HB3 -0.00 0.01 0.08 -0.04 2.79 2.85 2jvzA16 ASN 46 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 2jvzA16 ASN 46 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69 2jvzA16 VAL 47 H -0.00 -0.15 -0.36 -0.55 8.24 7.17 2jvzA16 VAL 47 HA -0.00 0.09 0.63 -0.75 4.13 4.09 2jvzA16 VAL 47 HB 0.00 -0.06 0.12 -0.04 2.12 2.14 2jvzA16 VAL 47 HG13 0.00 0.06 0.08 -0.04 0.97 1.06 2jvzA16 VAL 47 HG23 0.00 -0.02 0.05 -0.04 0.95 0.94 2jvzA16 ASP 48 H 0.00 0.02 0.13 -0.55 8.40 8.00 2jvzA16 ASP 48 HA 0.00 0.33 0.57 -0.75 4.63 4.78 2jvzA16 ASP 48 HB2 0.00 -0.03 -0.04 -0.04 2.71 2.59 2jvzA16 ASP 48 HB3 0.00 -0.01 -0.15 -0.04 2.70 2.49 2jvzA16 LYS 49 H 0.00 0.31 0.29 -0.55 8.42 8.47 2jvzA16 LYS 49 HA 0.00 0.20 0.92 -0.75 4.32 4.69 2jvzA16 LYS 49 HB2 0.00 -0.12 0.08 -0.04 1.87 1.79 2jvzA16 LYS 49 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 2jvzA16 LYS 49 HG2 0.00 0.11 -0.00 -0.04 1.46 1.53 2jvzA16 LYS 49 HG3 0.00 0.06 -0.23 -0.04 1.46 1.25 2jvzA16 LYS 49 HD2 0.00 -0.18 -0.02 -0.04 1.69 1.46 2jvzA16 LYS 49 HD3 0.00 0.14 0.05 -0.04 1.68 1.83 2jvzA16 LYS 49 HE2 0.00 -0.22 0.08 -0.04 2.99 2.81 2jvzA16 LYS 49 HE3 0.00 0.07 0.21 -0.04 2.99 3.23 2jvzA16 PRO 50 HA 0.00 0.20 0.70 -0.51 4.44 4.83 2jvzA16 PRO 50 HB2 0.00 0.05 -0.04 -0.04 2.28 2.25 2jvzA16 PRO 50 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 2jvzA16 PRO 50 HG2 0.00 -0.00 0.15 -0.04 2.03 2.14 2jvzA16 PRO 50 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2jvzA16 PRO 50 HD2 0.00 -0.03 0.28 -0.04 3.68 3.90 2jvzA16 PRO 50 HD3 0.00 0.21 0.26 -0.04 3.65 4.08 2jvzA16 LEU 51 H 0.00 0.75 0.35 -0.55 8.37 8.92 2jvzA16 LEU 51 HA 0.00 0.19 0.80 -0.75 4.35 4.59 2jvzA16 LEU 51 HB2 0.00 0.01 -0.07 -0.04 1.64 1.55 2jvzA16 LEU 51 HB3 0.00 -0.10 0.15 -0.04 1.64 1.65 2jvzA16 LEU 51 HG 0.00 -0.02 -0.26 -0.04 1.64 1.32 2jvzA16 LEU 51 HD13 0.00 -0.00 -0.15 -0.04 0.93 0.74 2jvzA16 LEU 51 HD23 0.00 -0.01 -0.47 -0.04 0.89 0.38 2jvzA16 ARG 52 H 0.00 0.70 0.26 -0.55 8.46 8.87 2jvzA16 ARG 52 HA 0.00 0.47 1.06 -0.75 4.34 5.11 2jvzA16 ARG 52 HB2 0.00 0.00 0.17 -0.04 1.90 2.04 2jvzA16 ARG 52 HB3 0.00 0.00 -0.07 -0.04 1.80 1.69 2jvzA16 ARG 52 HG2 0.00 -0.01 -0.10 -0.04 1.67 1.51 2jvzA16 ARG 52 HG3 0.00 0.02 -0.24 -0.04 1.67 1.42 2jvzA16 ARG 52 HD2 0.00 -0.06 -0.37 -0.04 3.22 2.75 2jvzA16 ARG 52 HD3 0.00 -0.00 -0.06 -0.04 3.22 3.12 2jvzA16 ILE 53 H 0.00 0.40 0.25 -0.55 8.25 8.35 2jvzA16 ILE 53 HA 0.00 0.12 0.75 -0.75 4.18 4.30 2jvzA16 ILE 53 HB -0.00 -0.05 0.18 -0.04 1.89 1.97 2jvzA16 ILE 53 HG12 0.00 0.01 -0.15 -0.04 1.49 1.31 2jvzA16 ILE 53 HG13 0.00 0.04 -0.09 -0.04 1.21 1.12 2jvzA16 ILE 53 HG23 0.00 0.01 -0.26 -0.04 0.93 0.64 2jvzA16 ILE 53 HD13 -0.00 -0.00 -0.13 -0.04 0.88 0.70 2jvzA16 ILE 54 H 0.01 0.66 0.17 -0.55 8.25 8.54 2jvzA16 ILE 54 HA 0.01 0.12 0.77 -0.75 4.18 4.33 2jvzA16 ILE 54 HB 0.01 -0.03 0.24 -0.04 1.89 2.06 2jvzA16 ILE 54 HG12 0.01 -0.02 -0.16 -0.04 1.49 1.27 2jvzA16 ILE 54 HG13 0.01 0.13 -0.11 -0.04 1.21 1.20 2jvzA16 ILE 54 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2jvzA16 ILE 54 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.78 2jvzA16 GLY 55 H 0.01 0.30 0.11 -0.55 8.43 8.30 2jvzA16 GLY 55 HA2 0.01 0.07 0.32 -0.51 4.01 3.90 2jvzA16 GLY 55 HA3 0.01 0.10 0.38 -0.51 4.01 4.00 2jvzA16 ASP 56 H 0.03 0.17 0.12 -0.55 8.40 8.17 2jvzA16 ASP 56 HA 0.03 0.17 0.61 -0.75 4.63 4.68 2jvzA16 ASP 56 HB2 0.06 -0.06 0.11 -0.04 2.71 2.78 2jvzA16 ASP 56 HB3 0.05 0.01 0.11 -0.04 2.70 2.82 2jvzA16 PRO 57 HA 0.02 0.13 0.32 -0.51 4.44 4.40 2jvzA16 PRO 57 HB2 0.06 -0.02 0.14 -0.04 2.28 2.42 2jvzA16 PRO 57 HB3 0.03 0.08 0.11 -0.04 2.02 2.19 2jvzA16 PRO 57 HG2 0.03 0.07 0.13 -0.04 2.03 2.21 2jvzA16 PRO 57 HG3 0.02 0.09 0.15 -0.04 2.03 2.25 2jvzA16 PRO 57 HD2 0.04 0.09 0.24 -0.04 3.68 4.00 2jvzA16 PRO 57 HD3 0.02 0.19 0.30 -0.04 3.65 4.12 2jvzA16 TYR 58 H 0.14 0.13 -0.13 -0.55 8.29 7.88 2jvzA16 TYR 58 HA -0.02 0.07 0.39 -0.75 4.56 4.25 2jvzA16 TYR 58 HB2 -0.02 -0.00 0.11 -0.04 3.06 3.11 2jvzA16 TYR 58 HB3 -0.02 -0.02 0.09 -0.04 2.98 2.99 2jvzA16 TYR 58 HD2 -0.04 -0.05 -0.03 -0.04 7.15 7.00 2jvzA16 TYR 58 HE2 -0.07 0.23 0.07 -0.04 6.85 7.04 2jvzA16 LYS 59 H 0.11 0.08 -0.19 -0.55 8.42 7.86 2jvzA16 LYS 59 HA -0.10 0.28 0.38 -0.75 4.32 4.13 2jvzA16 LYS 59 HB2 0.02 0.05 -0.04 -0.04 1.87 1.86 2jvzA16 LYS 59 HB3 0.09 0.04 -0.04 -0.04 1.79 1.84 2jvzA16 LYS 59 HG2 0.06 -0.13 0.08 -0.04 1.46 1.43 2jvzA16 LYS 59 HG3 0.02 0.09 -0.15 -0.04 1.46 1.38 2jvzA16 LYS 59 HD2 0.03 -0.29 0.09 -0.04 1.69 1.48 2jvzA16 LYS 59 HD3 0.03 0.15 -0.16 -0.04 1.68 1.65 2jvzA16 LYS 59 HE2 0.03 0.12 0.03 -0.04 2.99 3.14 2jvzA16 LYS 59 HE3 0.05 0.04 -0.03 -0.04 2.99 3.02 2jvzA16 VAL 60 H -0.01 0.53 -0.37 -0.55 8.24 7.85 2jvzA16 VAL 60 HA -0.01 0.04 0.46 -0.75 4.13 3.86 2jvzA16 VAL 60 HB -0.01 0.06 0.01 -0.04 2.12 2.15 2jvzA16 VAL 60 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.81 2jvzA16 VAL 60 HG23 0.01 0.10 -0.32 -0.04 0.95 0.69 2jvzA16 GLN 61 H -0.07 0.60 -0.09 -0.55 8.47 8.37 2jvzA16 GLN 61 HA -0.05 0.00 0.39 -0.75 4.36 3.95 2jvzA16 GLN 61 HB2 -0.07 0.13 0.19 -0.04 2.15 2.36 2jvzA16 GLN 61 HB3 -0.21 0.10 0.22 -0.04 2.02 2.09 2jvzA16 GLN 61 HG2 -0.04 -0.02 0.03 -0.04 2.40 2.34 2jvzA16 GLN 61 HG3 -0.06 0.00 0.01 -0.04 2.39 2.30 2jvzA16 GLN 61 HE21 -0.13 0.05 -0.09 -0.04 6.97 6.76 2jvzA16 GLN 61 HE22 -0.08 -0.04 -0.15 -0.04 7.69 7.38 2jvzA16 GLN 62 H -0.25 0.66 -0.01 -0.55 8.47 8.32 2jvzA16 GLN 62 HA -0.09 0.02 0.20 -0.75 4.36 3.73 2jvzA16 GLN 62 HB2 -0.21 0.08 0.02 -0.04 2.15 1.99 2jvzA16 GLN 62 HB3 -0.18 -0.14 -0.09 -0.04 2.02 1.56 2jvzA16 GLN 62 HG2 -0.86 0.24 0.11 -0.04 2.40 1.85 2jvzA16 GLN 62 HG3 -0.74 0.18 -0.12 -0.04 2.39 1.67 2jvzA16 GLN 62 HE21 -0.20 -0.03 -0.03 -0.04 6.97 6.66 2jvzA16 GLN 62 HE22 -0.56 0.03 0.01 -0.04 7.69 7.13 2jvzA16 ALA 63 H -0.05 0.28 -0.76 -0.55 8.40 7.33 2jvzA16 ALA 63 HA 0.02 0.03 0.72 -0.75 4.34 4.36 2jvzA16 ALA 63 HB3 -0.00 0.04 0.06 -0.04 1.41 1.46 2jvzA16 CYS 64 H -0.02 0.71 -0.01 -0.55 8.50 8.63 2jvzA16 CYS 64 HA -0.00 -0.01 0.35 -0.75 4.58 4.16 2jvzA16 CYS 64 HB2 -0.01 0.14 0.12 -0.04 2.97 3.17 2jvzA16 CYS 64 HB3 -0.02 0.07 0.20 -0.04 2.97 3.18 2jvzA16 GLU 65 H -0.00 0.56 -0.09 -0.55 8.60 8.52 2jvzA16 GLU 65 HA 0.00 0.04 0.34 -0.75 4.29 3.92 2jvzA16 GLU 65 HB2 0.02 -0.02 0.01 -0.04 2.09 2.06 2jvzA16 GLU 65 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 2jvzA16 GLU 65 HG2 0.03 0.09 -0.02 -0.04 2.34 2.39 2jvzA16 GLU 65 HG3 0.10 0.02 -0.15 -0.04 2.34 2.27 2jvzA16 MET 66 H 0.01 0.23 -0.57 -0.55 8.47 7.59 2jvzA16 MET 66 HA -0.08 0.04 0.53 -0.75 4.52 4.26 2jvzA16 MET 66 HB2 -0.23 -0.06 0.15 -0.04 2.15 1.97 2jvzA16 MET 66 HB3 -0.11 0.09 0.13 -0.04 2.03 2.10 2jvzA16 MET 66 HG2 -0.02 0.24 0.29 -0.04 2.63 3.10 2jvzA16 MET 66 HG3 -0.06 0.03 -0.11 -0.04 2.56 2.38 2jvzA16 MET 66 HE3 -0.00 -0.01 0.04 -0.04 2.10 2.08 2jvzA16 VAL 67 H -0.01 0.81 0.02 -0.55 8.24 8.51 2jvzA16 VAL 67 HA 0.00 0.03 0.48 -0.75 4.13 3.89 2jvzA16 VAL 67 HB 0.00 0.13 0.14 -0.04 2.12 2.35 2jvzA16 VAL 67 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.76 2jvzA16 VAL 67 HG23 -0.00 0.08 -0.02 -0.04 0.95 0.97 2jvzA16 MET 68 H 0.00 0.54 -0.23 -0.55 8.47 8.24 2jvzA16 MET 68 HA 0.01 0.04 0.41 -0.75 4.52 4.23 2jvzA16 MET 68 HB2 0.01 0.16 0.09 -0.04 2.15 2.36 2jvzA16 MET 68 HB3 0.01 -0.04 0.06 -0.04 2.03 2.01 2jvzA16 MET 68 HG2 0.01 -0.07 0.02 -0.04 2.63 2.54 2jvzA16 MET 68 HG3 0.00 0.38 0.09 -0.04 2.56 3.00 2jvzA16 MET 68 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 2jvzA16 ASP 69 H 0.01 0.21 -0.50 -0.55 8.40 7.56 2jvzA16 ASP 69 HA 0.05 0.07 0.35 -0.75 4.63 4.35 2jvzA16 ASP 69 HB2 0.00 0.14 0.13 -0.04 2.71 2.94 2jvzA16 ASP 69 HB3 -0.04 -0.01 0.17 -0.04 2.70 2.79 2jvzA16 ILE 70 H 0.06 0.73 0.03 -0.55 8.25 8.52 2jvzA16 ILE 70 HA 0.32 0.14 0.98 -0.75 4.18 4.87 2jvzA16 ILE 70 HB 0.33 -0.52 0.19 -0.04 1.89 1.84 2jvzA16 ILE 70 HG12 0.06 0.00 -0.41 -0.04 1.49 1.11 2jvzA16 ILE 70 HG13 0.07 -0.14 -0.12 -0.04 1.21 0.99 2jvzA16 ILE 70 HG23 0.06 0.15 -0.11 -0.04 0.93 0.98 2jvzA16 ILE 70 HD13 0.03 0.07 0.01 -0.04 0.88 0.95 2jvzA16 LEU 71 H 0.05 0.34 -0.25 -0.55 8.37 7.96 2jvzA16 LEU 71 HA 0.02 0.00 0.58 -0.75 4.35 4.20 2jvzA16 LEU 71 HB2 0.02 -0.04 0.06 -0.04 1.64 1.63 2jvzA16 LEU 71 HB3 0.02 0.15 0.17 -0.04 1.64 1.94 2jvzA16 LEU 71 HG 0.01 -0.09 0.10 -0.04 1.64 1.62 2jvzA16 LEU 71 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2jvzA16 LEU 71 HD23 0.01 0.00 -0.21 -0.04 0.89 0.65 2jvzA16 ARG 72 H 0.04 0.21 -0.29 -0.55 8.46 7.86 2jvzA16 ARG 72 HA 0.01 0.02 0.28 -0.75 4.34 3.90 2jvzA16 ARG 72 HB2 0.02 -0.09 0.08 -0.04 1.90 1.87 2jvzA16 ARG 72 HB3 0.03 0.18 0.17 -0.04 1.80 2.14 2jvzA16 ARG 72 HG2 0.06 -0.02 0.17 -0.04 1.67 1.84 2jvzA16 ARG 72 HG3 0.05 -0.05 -0.16 -0.04 1.67 1.46 2jvzA16 ARG 72 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.15 2jvzA16 ARG 72 HD3 0.06 0.01 -0.01 -0.04 3.22 3.24 2jvzA16 GLU 73 H 0.00 0.04 -1.02 -0.55 8.60 7.08 2jvzA16 GLU 73 HA -0.03 -0.05 0.26 -0.75 4.29 3.71 2jvzA16 GLU 73 HB2 -0.07 0.06 -0.06 -0.04 2.09 1.98 2jvzA16 GLU 73 HB3 -0.04 0.12 -0.05 -0.04 1.99 1.98 2jvzA16 GLU 73 HG2 -0.10 -0.08 -0.49 -0.04 2.34 1.63 2jvzA16 GLU 73 HG3 -0.05 -0.36 -0.18 -0.04 2.34 1.72 2jvzA16 ARG 74 H -0.02 0.06 0.19 -0.55 8.46 8.13 2jvzA16 ARG 74 HA -0.01 0.17 0.52 -0.75 4.34 4.26 2jvzA16 ARG 74 HB2 -0.01 0.04 0.14 -0.04 1.90 2.03 2jvzA16 ARG 74 HB3 -0.02 -0.06 0.08 -0.04 1.80 1.75 2jvzA16 ARG 74 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 2jvzA16 ARG 74 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 2jvzA16 ARG 74 HD2 -0.01 0.07 0.13 -0.04 3.22 3.38 2jvzA16 ARG 74 HD3 -0.01 0.01 0.06 -0.04 3.22 3.24 2jvzA16 ASP 75 H -0.03 -0.06 -0.23 -0.55 8.40 7.53 2jvzA16 ASP 75 HA -0.02 0.24 0.78 -0.75 4.63 4.87 2jvzA16 ASP 75 HB2 -0.05 -0.02 -0.01 -0.04 2.71 2.60 2jvzA16 ASP 75 HB3 -0.03 -0.07 0.09 -0.04 2.70 2.64 2jvzA16 GLN 76 H -0.03 0.17 0.03 -0.55 8.47 8.09 2jvzA16 GLN 76 HA -0.02 0.24 0.78 -0.75 4.36 4.60 2jvzA16 GLN 76 HB2 -0.02 -0.01 0.15 -0.04 2.15 2.23 2jvzA16 GLN 76 HB3 -0.02 -0.05 0.21 -0.04 2.02 2.13 2jvzA16 GLN 76 HG2 -0.01 0.36 0.12 -0.04 2.40 2.83 2jvzA16 GLN 76 HG3 -0.01 -0.02 -0.04 -0.04 2.39 2.27 2jvzA16 GLN 76 HE21 -0.01 0.02 0.04 -0.04 6.97 6.97 2jvzA16 GLN 76 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.67 2jvzA16 GLY 77 H -0.06 0.15 -0.85 -0.55 8.43 7.14 2jvzA16 GLY 77 HA2 -0.07 0.27 0.84 -0.51 4.01 4.54 2jvzA16 GLY 77 HA3 -0.08 -0.03 0.25 -0.51 4.01 3.64 2jvzA16 GLY 78 H -0.06 0.06 -0.27 -0.55 8.43 7.60 2jvzA16 GLY 78 HA2 -0.21 0.10 0.60 -0.51 4.01 3.99 2jvzA16 GLY 78 HA3 -0.04 0.19 0.38 -0.51 4.01 4.02 2jvzA16 PHE 79 H 0.12 0.14 0.18 -0.55 8.34 8.22 2jvzA16 PHE 79 HA -0.03 0.19 0.30 -0.75 4.62 4.32 2jvzA16 PHE 79 HB2 -0.05 -0.14 -0.02 -0.04 3.15 2.91 2jvzA16 PHE 79 HB3 -0.05 -0.04 -0.20 -0.04 3.06 2.73 2jvzA16 PHE 79 HD2 -0.04 -0.07 0.06 -0.04 7.28 7.19 2jvzA16 PHE 79 HE2 -0.03 0.06 0.03 -0.04 7.38 7.40 2jvzA16 PHE 79 HZ -0.03 -0.03 0.03 -0.04 7.32 7.26 2jvzA16 GLY 80 H 0.10 0.11 -0.20 -0.55 8.43 7.89 2jvzA16 GLY 80 HA2 0.03 0.11 0.22 -0.51 4.01 3.86 2jvzA16 GLY 80 HA3 0.03 0.20 0.69 -0.51 4.01 4.42 2jvzA16 ASP 81 H 0.09 -0.04 -0.35 -0.55 8.40 7.55 2jvzA16 ASP 81 HA 0.01 0.15 0.38 -0.75 4.63 4.41 2jvzA16 ASP 81 HB2 -0.01 0.01 -0.12 -0.04 2.71 2.55 2jvzA16 ASP 81 HB3 0.01 0.22 0.07 -0.04 2.70 2.96 2jvzA16 ARG 82 H -0.01 0.05 -0.02 -0.55 8.46 7.93 2jvzA16 ARG 82 HA -0.23 0.02 0.15 -0.75 4.34 3.53 2jvzA16 ARG 82 HB2 -0.27 0.14 0.38 -0.04 1.90 2.11 2jvzA16 ARG 82 HB3 -0.24 0.09 0.01 -0.04 1.80 1.62 2jvzA16 ARG 82 HG2 -0.54 -0.33 -0.27 -0.04 1.67 0.49 2jvzA16 ARG 82 HG3 -0.68 0.05 -0.01 -0.04 1.67 0.98 2jvzA16 ARG 82 HD2 -0.53 -0.00 0.06 -0.04 3.22 2.71 2jvzA16 ARG 82 HD3 -1.37 0.06 -0.00 -0.04 3.22 1.87 2jvzA16 ASN 83 H -0.08 -0.01 0.05 -0.55 8.53 7.95 2jvzA16 ASN 83 HA -0.06 0.01 0.38 -0.75 4.76 4.33 2jvzA16 ASN 83 HB2 0.07 -0.00 -0.03 -0.04 2.88 2.88 2jvzA16 ASN 83 HB3 0.07 0.19 0.28 -0.04 2.79 3.29 2jvzA16 ASN 83 HD21 0.02 0.03 0.21 -0.04 7.03 7.25 2jvzA16 ASN 83 HD22 0.01 0.00 0.05 -0.04 7.74 7.77 2jvzA16 GLU 84 H -0.06 0.01 -0.10 -0.55 8.60 7.91 2jvzA16 GLU 84 HA 0.01 0.14 0.54 -0.75 4.29 4.22 2jvzA16 GLU 84 HB2 -0.24 0.38 -0.01 -0.04 2.09 2.18 2jvzA16 GLU 84 HB3 -0.49 -0.08 -0.18 -0.04 1.99 1.19 2jvzA16 GLU 84 HG2 0.21 -0.23 -0.14 -0.04 2.34 2.13 2jvzA16 GLU 84 HG3 0.04 0.53 0.29 -0.04 2.34 3.15 2jvzA16 TYR 85 H -0.24 0.27 -0.01 -0.55 8.29 7.76 2jvzA16 TYR 85 HA 0.25 0.11 0.18 -0.75 4.56 4.34 2jvzA16 TYR 85 HB2 -0.17 -0.04 -0.13 -0.04 3.06 2.68 2jvzA16 TYR 85 HB3 -0.11 0.20 -0.02 -0.04 2.98 3.00 2jvzA16 TYR 85 HD2 -0.07 -0.01 -0.40 -0.04 7.15 6.63 2jvzA16 TYR 85 HE2 -0.08 0.17 -0.04 -0.04 6.85 6.87 2jvzA16 GLY 86 H 0.07 0.17 -0.12 -0.55 8.43 8.00 2jvzA16 GLY 86 HA2 0.06 0.19 0.58 -0.51 4.01 4.32 2jvzA16 GLY 86 HA3 0.08 0.10 0.20 -0.51 4.01 3.88 2jvzA16 SER 87 H 0.11 0.20 -0.29 -0.55 8.46 7.93 2jvzA16 SER 87 HA -0.04 0.00 0.28 -0.75 4.49 3.97 2jvzA16 SER 87 HB2 0.03 0.58 0.09 -0.04 3.95 4.61 2jvzA16 SER 87 HB3 0.01 -0.18 0.03 -0.04 3.93 3.76 2jvzA16 ARG 88 H 0.01 0.86 0.05 -0.55 8.46 8.83 2jvzA16 ARG 88 HA 0.08 0.05 0.33 -0.75 4.34 4.05 2jvzA16 ARG 88 HB2 0.01 0.19 0.17 -0.04 1.90 2.23 2jvzA16 ARG 88 HB3 -0.10 -0.30 0.14 -0.04 1.80 1.50 2jvzA16 ARG 88 HG2 0.03 -0.01 -0.00 -0.04 1.67 1.64 2jvzA16 ARG 88 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.61 2jvzA16 ARG 88 HD2 -0.01 -0.00 -0.12 -0.04 3.22 3.05 2jvzA16 ARG 88 HD3 -0.07 -0.07 -0.19 -0.04 3.22 2.85 2jvzA16 ILE 89 H -0.21 0.01 -0.10 -0.55 8.25 7.41 2jvzA16 ILE 89 HA -0.09 0.09 0.10 -0.75 4.18 3.53 2jvzA16 ILE 89 HB -0.26 -0.28 0.04 -0.04 1.89 1.35 2jvzA16 ILE 89 HG12 -0.64 -0.09 0.00 -0.04 1.49 0.72 2jvzA16 ILE 89 HG13 -0.71 0.06 -0.13 -0.04 1.21 0.39 2jvzA16 ILE 89 HG23 -0.07 0.05 -0.37 -0.04 0.93 0.49 2jvzA16 ILE 89 HD13 -0.08 0.03 -0.14 -0.04 0.88 0.65 2jvzA16 GLY 90 H -0.26 -0.07 -0.16 -0.55 8.43 7.38 2jvzA16 GLY 90 HA2 -1.51 -0.07 0.23 -0.51 4.01 2.14 2jvzA16 GLY 90 HA3 -0.42 0.25 0.78 -0.51 4.01 4.10 2jvzA16 GLY 91 H -0.12 0.02 -0.08 -0.55 8.43 7.70 2jvzA16 GLY 91 HA2 0.04 -0.03 0.37 -0.51 4.01 3.89 2jvzA16 GLY 91 HA3 -0.04 0.23 0.89 -0.51 4.01 4.58 2jvzA16 GLY 92 H 0.13 0.15 0.20 -0.55 8.43 8.35 2jvzA16 GLY 92 HA2 0.06 -0.05 0.18 -0.51 4.01 3.69 2jvzA16 GLY 92 HA3 0.09 0.59 0.86 -0.51 4.01 5.05 2jvzA16 ILE 93 H 0.12 0.49 0.29 -0.55 8.25 8.60 2jvzA16 ILE 93 HA 0.05 -0.07 0.50 -0.75 4.18 3.91 2jvzA16 ILE 93 HB -0.02 0.04 -0.07 -0.04 1.89 1.80 2jvzA16 ILE 93 HG12 0.02 -0.12 -0.21 -0.04 1.49 1.14 2jvzA16 ILE 93 HG13 -0.03 -0.02 -0.33 -0.04 1.21 0.79 2jvzA16 ILE 93 HG23 0.02 0.01 -0.18 -0.04 0.93 0.74 2jvzA16 ILE 93 HD13 -0.00 0.01 -0.28 -0.04 0.88 0.56 2jvzA16 ASP 94 H -0.10 0.03 -0.05 -0.55 8.40 7.72 2jvzA16 ASP 94 HA -0.66 0.31 1.01 -0.75 4.63 4.53 2jvzA16 ASP 94 HB2 -0.30 0.04 -0.16 -0.04 2.71 2.26 2jvzA16 ASP 94 HB3 -1.10 0.11 -0.10 -0.04 2.70 1.57 2jvzA16 VAL 95 H -0.28 0.52 0.18 -0.55 8.24 8.12 2jvzA16 VAL 95 HA -0.09 0.21 0.86 -0.75 4.13 4.35 2jvzA16 VAL 95 HB -0.12 0.08 0.08 -0.04 2.12 2.12 2jvzA16 VAL 95 HG13 -0.06 -0.02 -0.30 -0.04 0.97 0.55 2jvzA16 VAL 95 HG23 -0.06 -0.01 -0.21 -0.04 0.95 0.63 2jvzA16 PRO 96 HA -0.05 -0.01 0.21 -0.51 4.44 4.08 2jvzA16 PRO 96 HB2 -0.03 0.00 -0.08 -0.04 2.28 2.14 2jvzA16 PRO 96 HB3 -0.03 -0.01 -0.05 -0.04 2.02 1.89 2jvzA16 PRO 96 HG2 -0.03 0.06 0.11 -0.04 2.03 2.12 2jvzA16 PRO 96 HG3 -0.03 0.06 0.03 -0.04 2.03 2.04 2jvzA16 PRO 96 HD2 -0.05 0.16 0.19 -0.04 3.68 3.94 2jvzA16 PRO 96 HD3 -0.07 0.11 -0.04 -0.04 3.65 3.60 2jvzA16 VAL 97 H -0.03 0.80 0.12 -0.55 8.24 8.58 2jvzA16 VAL 97 HA -0.03 0.22 0.75 -0.75 4.13 4.32 2jvzA16 VAL 97 HB 0.05 0.01 0.18 -0.04 2.12 2.33 2jvzA16 VAL 97 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 2jvzA16 VAL 97 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.91 2jvzA16 PRO 98 HA -0.19 0.04 0.39 -0.51 4.44 4.16 2jvzA16 PRO 98 HB2 -0.36 -0.05 0.01 -0.04 2.28 1.84 2jvzA16 PRO 98 HB3 -0.64 0.07 0.04 -0.04 2.02 1.45 2jvzA16 PRO 98 HG2 -0.02 0.10 0.07 -0.04 2.03 2.14 2jvzA16 PRO 98 HG3 -0.04 0.08 0.06 -0.04 2.03 2.10 2jvzA16 PRO 98 HD2 -0.04 0.09 0.20 -0.04 3.68 3.89 2jvzA16 PRO 98 HD3 -0.04 0.35 0.19 -0.04 3.65 4.11 2jvzA16 ARG 99 H -0.19 0.25 0.15 -0.55 8.46 8.11 2jvzA16 ARG 99 HA -0.06 0.06 0.44 -0.75 4.34 4.03 2jvzA16 ARG 99 HB2 -0.01 -0.02 0.14 -0.04 1.90 1.97 2jvzA16 ARG 99 HB3 -0.03 0.53 0.31 -0.04 1.80 2.57 2jvzA16 ARG 99 HG2 -0.04 -0.14 0.11 -0.04 1.67 1.56 2jvzA16 ARG 99 HG3 0.04 -0.00 -0.11 -0.04 1.67 1.56 2jvzA16 ARG 99 HD2 0.03 -0.00 0.03 -0.04 3.22 3.24 2jvzA16 ARG 99 HD3 0.01 0.11 0.15 -0.04 3.22 3.45 2jvzA16 HIS 100 H -0.68 0.06 -0.40 -0.55 8.41 6.85 2jvzA16 HIS 100 HA 0.01 0.18 0.70 -0.75 4.63 4.77 2jvzA16 HIS 100 HB2 0.01 0.08 0.17 -0.04 3.26 3.48 2jvzA16 HIS 100 HB3 0.01 0.02 0.05 -0.04 3.20 3.23 2jvzA16 HIS 100 HD2 0.01 0.01 -0.00 -0.04 6.97 6.94 2jvzA16 HIS 100 HE1 0.01 0.07 -0.03 -0.04 7.75 7.75 2jvzA16 SER 101 H -0.11 0.19 -0.49 -0.55 8.46 7.51 2jvzA16 SER 101 HA 0.04 0.19 0.70 -0.75 4.49 4.67 2jvzA16 SER 101 HB2 0.06 0.08 -0.22 -0.04 3.95 3.82 2jvzA16 SER 101 HB3 -0.05 0.04 -0.04 -0.04 3.93 3.83 2jvzA16 VAL 102 H -0.05 0.63 0.15 -0.55 8.24 8.42 2jvzA16 VAL 102 HA 0.07 0.06 0.36 -0.75 4.13 3.86 2jvzA16 VAL 102 HB 0.05 0.12 0.00 -0.04 2.12 2.24 2jvzA16 VAL 102 HG13 -0.01 0.01 0.06 -0.04 0.97 0.99 2jvzA16 VAL 102 HG23 0.18 0.00 -0.05 -0.04 0.95 1.04 2jvzA16 GLY 103 H -0.01 0.19 -0.31 -0.55 8.43 7.75 2jvzA16 GLY 103 HA2 -0.06 0.11 0.49 -0.51 4.01 4.04 2jvzA16 GLY 103 HA3 -0.02 0.12 0.26 -0.51 4.01 3.85 2jvzA16 VAL 104 H 0.01 0.20 -0.36 -0.55 8.24 7.54 2jvzA16 VAL 104 HA 0.01 0.03 0.54 -0.75 4.13 3.95 2jvzA16 VAL 104 HB 0.03 0.15 0.11 -0.04 2.12 2.36 2jvzA16 VAL 104 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 2jvzA16 VAL 104 HG23 0.03 -0.00 -0.01 -0.04 0.95 0.92 2jvzA16 VAL 105 H 0.03 0.59 -0.11 -0.55 8.24 8.19 2jvzA16 VAL 105 HA 0.04 0.07 0.33 -0.75 4.13 3.82 2jvzA16 VAL 105 HB 0.10 0.15 0.08 -0.04 2.12 2.41 2jvzA16 VAL 105 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.88 2jvzA16 VAL 105 HG23 0.04 0.07 -0.11 -0.04 0.95 0.91 2jvzA16 ILE 106 H 0.01 0.33 -0.37 -0.55 8.25 7.67 2jvzA16 ILE 106 HA 0.02 0.06 0.49 -0.75 4.18 3.99 2jvzA16 ILE 106 HB -0.07 0.06 0.12 -0.04 1.89 1.96 2jvzA16 ILE 106 HG12 -0.09 0.26 0.09 -0.04 1.49 1.71 2jvzA16 ILE 106 HG13 -0.31 0.00 0.01 -0.04 1.21 0.87 2jvzA16 ILE 106 HG23 -0.07 -0.05 -0.19 -0.04 0.93 0.58 2jvzA16 ILE 106 HD13 -0.14 -0.01 -0.05 -0.04 0.88 0.64 2jvzA16 GLY 107 H -0.00 0.35 -0.34 -0.55 8.43 7.88 2jvzA16 GLY 107 HA2 0.00 0.19 0.35 -0.51 4.01 4.04 2jvzA16 GLY 107 HA3 0.00 -0.15 0.74 -0.51 4.01 4.10 2jvzA16 ARG 108 H -0.02 0.49 0.09 -0.55 8.46 8.48 2jvzA16 ARG 108 HA -0.03 0.07 0.39 -0.75 4.34 4.02 2jvzA16 ARG 108 HB2 -0.01 0.02 -0.04 -0.04 1.90 1.83 2jvzA16 ARG 108 HB3 -0.01 0.11 0.22 -0.04 1.80 2.08 2jvzA16 ARG 108 HG2 -0.02 0.04 -0.22 -0.04 1.67 1.44 2jvzA16 ARG 108 HG3 -0.02 -0.00 0.00 -0.04 1.67 1.61 2jvzA16 ARG 108 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2jvzA16 ARG 108 HD3 -0.01 0.00 0.03 -0.04 3.22 3.21 2jvzA16 SER 109 H -0.01 0.55 0.34 -0.55 8.46 8.79 2jvzA16 SER 109 HA -0.02 0.18 0.49 -0.75 4.49 4.39 2jvzA16 SER 109 HB2 -0.01 0.03 0.16 -0.04 3.95 4.09 2jvzA16 SER 109 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 2jvzA16 GLY 110 H -0.02 0.05 -0.88 -0.55 8.43 7.03 2jvzA16 GLY 110 HA2 -0.00 0.05 0.28 -0.51 4.01 3.83 2jvzA16 GLY 110 HA3 -0.00 0.20 0.62 -0.51 4.01 4.31 2jvzA16 GLU 111 H -0.00 0.11 -0.10 -0.55 8.60 8.06 2jvzA16 GLU 111 HA 0.01 0.11 0.36 -0.75 4.29 4.01 2jvzA16 GLU 111 HB2 0.00 0.03 0.14 -0.04 2.09 2.22 2jvzA16 GLU 111 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 2jvzA16 GLU 111 HG2 -0.00 -0.08 0.02 -0.04 2.34 2.24 2jvzA16 GLU 111 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 2jvzA16 MET 112 H 0.01 0.25 -0.05 -0.55 8.47 8.13 2jvzA16 MET 112 HA 0.02 0.12 0.59 -0.75 4.52 4.50 2jvzA16 MET 112 HB2 0.01 -0.08 -0.02 -0.04 2.15 2.02 2jvzA16 MET 112 HB3 0.02 0.05 -0.65 -0.04 2.03 1.40 2jvzA16 MET 112 HG2 0.02 0.13 -0.04 -0.04 2.63 2.70 2jvzA16 MET 112 HG3 0.02 0.01 -0.14 -0.04 2.56 2.42 2jvzA16 MET 112 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.03 2jvzA16 ILE 113 H 0.02 0.39 -0.08 -0.55 8.25 8.03 2jvzA16 ILE 113 HA 0.05 0.11 0.39 -0.75 4.18 3.97 2jvzA16 ILE 113 HB 0.05 -0.06 0.19 -0.04 1.89 2.04 2jvzA16 ILE 113 HG12 0.14 0.00 -0.03 -0.04 1.49 1.56 2jvzA16 ILE 113 HG13 0.09 -0.04 0.01 -0.04 1.21 1.22 2jvzA16 ILE 113 HG23 0.03 0.02 0.01 -0.04 0.93 0.95 2jvzA16 ILE 113 HD13 0.16 -0.01 -0.11 -0.04 0.88 0.88 2jvzA16 LYS 114 H 0.02 0.38 -0.43 -0.55 8.42 7.84 2jvzA16 LYS 114 HA 0.03 0.06 0.48 -0.75 4.32 4.12 2jvzA16 LYS 114 HB2 0.02 0.14 0.05 -0.04 1.87 2.04 2jvzA16 LYS 114 HB3 0.02 -0.04 0.03 -0.04 1.79 1.75 2jvzA16 LYS 114 HG2 0.02 0.16 0.08 -0.04 1.46 1.67 2jvzA16 LYS 114 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 2jvzA16 LYS 114 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 2jvzA16 LYS 114 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.61 2jvzA16 LYS 114 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 2jvzA16 LYS 114 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2jvzA16 LYS 115 H 0.02 0.36 -0.50 -0.55 8.42 7.75 2jvzA16 LYS 115 HA 0.02 0.07 0.50 -0.75 4.32 4.16 2jvzA16 LYS 115 HB2 0.02 0.27 0.19 -0.04 1.87 2.31 2jvzA16 LYS 115 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 2jvzA16 LYS 115 HG2 0.02 -0.04 0.05 -0.04 1.46 1.44 2jvzA16 LYS 115 HG3 0.02 0.21 0.15 -0.04 1.46 1.80 2jvzA16 LYS 115 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2jvzA16 LYS 115 HD3 0.02 -0.01 0.07 -0.04 1.68 1.72 2jvzA16 LYS 115 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2jvzA16 LYS 115 HE3 0.02 0.00 0.01 -0.04 2.99 2.97 2jvzA16 ILE 116 H 0.03 0.35 -0.22 -0.55 8.25 7.87 2jvzA16 ILE 116 HA 0.04 0.06 0.52 -0.75 4.18 4.04 2jvzA16 ILE 116 HB 0.04 0.15 0.07 -0.04 1.89 2.12 2jvzA16 ILE 116 HG12 0.03 -0.03 -0.01 -0.04 1.49 1.44 2jvzA16 ILE 116 HG13 0.04 0.15 0.09 -0.04 1.21 1.45 2jvzA16 ILE 116 HG23 0.04 -0.02 -0.02 -0.04 0.93 0.89 2jvzA16 ILE 116 HD13 0.05 -0.01 -0.04 -0.04 0.88 0.84 2jvzA16 GLN 117 H 0.04 0.34 -0.23 -0.55 8.47 8.07 2jvzA16 GLN 117 HA 0.03 -0.03 0.48 -0.75 4.36 4.09 2jvzA16 GLN 117 HB2 0.03 0.08 0.12 -0.04 2.15 2.33 2jvzA16 GLN 117 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 2jvzA16 GLN 117 HG2 0.04 0.11 0.01 -0.04 2.40 2.51 2jvzA16 GLN 117 HG3 0.04 0.21 0.12 -0.04 2.39 2.72 2jvzA16 GLN 117 HE21 0.06 0.04 -0.12 -0.04 6.97 6.91 2jvzA16 GLN 117 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.63 2jvzA16 ASN 118 H 0.03 0.25 -0.46 -0.55 8.53 7.80 2jvzA16 ASN 118 HA 0.01 0.07 0.50 -0.75 4.76 4.59 2jvzA16 ASN 118 HB2 0.02 0.07 0.11 -0.04 2.88 3.03 2jvzA16 ASN 118 HB3 0.02 0.04 0.19 -0.04 2.79 3.00 2jvzA16 ASN 118 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.93 2jvzA16 ASN 118 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2jvzA16 ASP 119 H 0.03 0.39 -0.16 -0.55 8.40 8.11 2jvzA16 ASP 119 HA 0.03 0.07 0.49 -0.75 4.63 4.47 2jvzA16 ASP 119 HB2 0.04 0.04 0.13 -0.04 2.71 2.88 2jvzA16 ASP 119 HB3 0.06 -0.04 0.21 -0.04 2.70 2.90 2jvzA16 ALA 120 H 0.05 0.51 0.07 -0.55 8.40 8.48 2jvzA16 ALA 120 HA -0.02 0.13 0.48 -0.75 4.34 4.17 2jvzA16 ALA 120 HB3 0.11 -0.01 -0.01 -0.04 1.41 1.46 2jvzA16 GLY 121 H 0.02 0.12 -0.42 -0.55 8.43 7.61 2jvzA16 GLY 121 HA2 0.01 0.27 0.32 -0.51 4.01 4.09 2jvzA16 GLY 121 HA3 -0.00 0.02 0.50 -0.51 4.01 4.02 2jvzA16 VAL 122 H 0.03 0.05 -0.01 -0.55 8.24 7.75 2jvzA16 VAL 122 HA 0.02 0.21 0.67 -0.75 4.13 4.27 2jvzA16 VAL 122 HB 0.03 0.03 -0.06 -0.04 2.12 2.08 2jvzA16 VAL 122 HG13 0.04 0.02 -0.40 -0.04 0.97 0.59 2jvzA16 VAL 122 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.70 2jvzA16 ARG 123 H 0.02 0.69 0.36 -0.55 8.46 8.98 2jvzA16 ARG 123 HA 0.03 0.16 0.91 -0.75 4.34 4.68 2jvzA16 ARG 123 HB2 0.01 0.02 0.15 -0.04 1.90 2.03 2jvzA16 ARG 123 HB3 0.02 -0.00 -0.00 -0.04 1.80 1.77 2jvzA16 ARG 123 HG2 0.01 0.00 -0.01 -0.04 1.67 1.63 2jvzA16 ARG 123 HG3 0.01 0.04 -0.11 -0.04 1.67 1.57 2jvzA16 ARG 123 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2jvzA16 ARG 123 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 2jvzA16 ILE 124 H 0.05 0.21 0.13 -0.55 8.25 8.09 2jvzA16 ILE 124 HA 0.03 0.22 1.00 -0.75 4.18 4.67 2jvzA16 ILE 124 HB 0.11 -0.00 0.09 -0.04 1.89 2.05 2jvzA16 ILE 124 HG12 0.05 0.01 -0.31 -0.04 1.49 1.20 2jvzA16 ILE 124 HG13 0.08 0.03 -0.09 -0.04 1.21 1.19 2jvzA16 ILE 124 HG23 0.18 -0.02 -0.21 -0.04 0.93 0.83 2jvzA16 ILE 124 HD13 0.03 0.03 -0.23 -0.04 0.88 0.67 2jvzA16 GLN 125 H 0.00 0.84 0.24 -0.55 8.47 9.00 2jvzA16 GLN 125 HA 0.10 0.15 0.97 -0.75 4.36 4.82 2jvzA16 GLN 125 HB2 0.02 -0.00 -0.14 -0.04 2.15 1.99 2jvzA16 GLN 125 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 2jvzA16 GLN 125 HG2 -0.00 -0.05 -0.13 -0.04 2.40 2.19 2jvzA16 GLN 125 HG3 0.04 0.01 -0.40 -0.04 2.39 2.00 2jvzA16 GLN 125 HE21 0.00 -0.01 -0.07 -0.04 6.97 6.85 2jvzA16 GLN 125 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2jvzA16 PHE 126 H 0.29 0.19 0.10 -0.55 8.34 8.37 2jvzA16 PHE 126 HA 0.05 0.14 0.98 -0.75 4.62 5.04 2jvzA16 PHE 126 HB2 0.02 -0.01 0.13 -0.04 3.15 3.25 2jvzA16 PHE 126 HB3 0.02 0.05 0.00 -0.04 3.06 3.09 2jvzA16 PHE 126 HD2 0.01 0.03 -0.08 -0.04 7.28 7.20 2jvzA16 PHE 126 HE2 0.00 -0.01 -0.10 -0.04 7.38 7.23 2jvzA16 PHE 126 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.22 2jvzA16 LYS 127 H 0.10 0.37 0.19 -0.55 8.42 8.52 2jvzA16 LYS 127 HA 0.09 0.10 0.63 -0.75 4.32 4.38 2jvzA16 LYS 127 HB2 0.07 -0.05 0.13 -0.04 1.87 1.97 2jvzA16 LYS 127 HB3 0.06 0.05 -0.05 -0.04 1.79 1.81 2jvzA16 LYS 127 HG2 0.03 -0.05 -0.20 -0.04 1.46 1.20 2jvzA16 LYS 127 HG3 0.07 -0.02 -0.42 -0.04 1.46 1.04 2jvzA16 LYS 127 HD2 0.14 0.10 -0.02 -0.04 1.69 1.86 2jvzA16 LYS 127 HD3 0.41 -0.13 -0.07 -0.04 1.68 1.85 2jvzA16 LYS 127 HE2 0.08 0.16 -0.64 -0.04 2.99 2.56 2jvzA16 LYS 127 HE3 0.15 -0.06 -0.13 -0.04 2.99 2.91 2jvzA16 GLN 128 H 0.06 0.11 0.11 -0.55 8.47 8.20 2jvzA16 GLN 128 HA 0.05 -0.09 0.34 -0.75 4.36 3.91 2jvzA16 GLN 128 HB2 0.05 0.20 0.09 -0.04 2.15 2.44 2jvzA16 GLN 128 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 2jvzA16 GLN 128 HG2 0.03 0.04 0.08 -0.04 2.40 2.52 2jvzA16 GLN 128 HG3 0.04 -0.10 0.11 -0.04 2.39 2.39 2jvzA16 GLN 128 HE21 0.04 -0.02 0.05 -0.04 6.97 7.01 2jvzA16 GLN 128 HE22 0.04 -0.03 0.07 -0.04 7.69 7.72 2jvzA16 ASP 129 H 0.04 0.04 0.17 -0.55 8.40 8.10 2jvzA16 ASP 129 HA 0.01 0.19 0.90 -0.75 4.63 4.98 2jvzA16 ASP 129 HB2 0.02 -0.25 0.42 -0.04 2.71 2.86 2jvzA16 ASP 129 HB3 0.05 0.19 0.20 -0.04 2.70 3.10 2jvzA16 ASP 130 H 0.01 0.16 0.17 -0.55 8.40 8.19 2jvzA16 ASP 130 HA 0.01 0.09 0.39 -0.75 4.63 4.36 2jvzA16 ASP 130 HB2 -0.00 0.02 0.11 -0.04 2.71 2.79 2jvzA16 ASP 130 HB3 0.00 0.11 0.12 -0.04 2.70 2.89 2jvzA16 GLY 131 H 0.01 0.13 -0.18 -0.55 8.43 7.86 2jvzA16 GLY 131 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 2jvzA16 GLY 131 HA3 0.01 0.21 0.64 -0.51 4.01 4.37 2jvzA16 THR 132 H 0.01 0.28 -0.31 -0.55 8.28 7.71 2jvzA16 THR 132 HA 0.01 0.21 0.74 -0.75 4.39 4.60 2jvzA16 THR 132 HB 0.01 0.02 0.03 -0.04 4.32 4.34 2jvzA16 THR 132 HG23 0.01 0.02 -0.06 -0.04 1.22 1.14 2jvzA16 GLY 133 H 0.01 -0.08 -0.16 -0.55 8.43 7.65 2jvzA16 GLY 133 HA2 0.01 0.17 0.61 -0.51 4.01 4.28 2jvzA16 GLY 133 HA3 0.00 -0.04 0.28 -0.51 4.01 3.74 2jvzA16 PRO 134 HA 0.01 0.15 0.31 -0.51 4.44 4.40 2jvzA16 PRO 134 HB2 0.01 -0.07 0.00 -0.04 2.28 2.19 2jvzA16 PRO 134 HB3 0.03 0.05 0.12 -0.04 2.02 2.17 2jvzA16 PRO 134 HG2 0.02 0.03 0.08 -0.04 2.03 2.13 2jvzA16 PRO 134 HG3 0.02 0.11 0.10 -0.04 2.03 2.22 2jvzA16 PRO 134 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 2jvzA16 PRO 134 HD3 0.01 0.18 0.27 -0.04 3.65 4.07 2jvzA16 GLU 135 H -0.00 0.02 -0.41 -0.55 8.60 7.67 2jvzA16 GLU 135 HA -0.04 0.12 0.55 -0.75 4.29 4.17 2jvzA16 GLU 135 HB2 -0.02 -0.02 -0.11 -0.04 2.09 1.90 2jvzA16 GLU 135 HB3 -0.03 -0.06 -0.48 -0.04 1.99 1.39 2jvzA16 GLU 135 HG2 -0.03 0.12 -0.24 -0.04 2.34 2.15 2jvzA16 GLU 135 HG3 -0.07 -0.07 -0.71 -0.04 2.34 1.46 2jvzA16 LYS 136 H -0.00 0.83 0.23 -0.55 8.42 8.92 2jvzA16 LYS 136 HA 0.02 0.04 1.04 -0.75 4.32 4.67 2jvzA16 LYS 136 HB2 0.10 -0.00 0.12 -0.04 1.87 2.05 2jvzA16 LYS 136 HB3 0.14 0.10 -0.03 -0.04 1.79 1.96 2jvzA16 LYS 136 HG2 0.07 0.02 -0.03 -0.04 1.46 1.48 2jvzA16 LYS 136 HG3 0.04 0.01 -0.09 -0.04 1.46 1.39 2jvzA16 LYS 136 HD2 0.01 -0.13 -0.19 -0.04 1.69 1.34 2jvzA16 LYS 136 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.61 2jvzA16 LYS 136 HE2 0.01 0.12 -0.02 -0.04 2.99 3.05 2jvzA16 LYS 136 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.87 2jvzA16 ILE 137 H -0.01 0.03 0.18 -0.55 8.25 7.90 2jvzA16 ILE 137 HA -0.11 0.26 0.39 -0.75 4.18 3.96 2jvzA16 ILE 137 HB -0.04 0.18 0.15 -0.04 1.89 2.13 2jvzA16 ILE 137 HG12 -0.03 -0.20 0.05 -0.04 1.49 1.27 2jvzA16 ILE 137 HG13 -0.05 0.10 -0.04 -0.04 1.21 1.18 2jvzA16 ILE 137 HG23 -0.22 -0.04 -0.28 -0.04 0.93 0.35 2jvzA16 ILE 137 HD13 -0.09 -0.02 -0.29 -0.04 0.88 0.44 2jvzA16 ALA 138 H -0.20 0.75 0.51 -0.55 8.40 8.92 2jvzA16 ALA 138 HA -0.95 0.14 0.88 -0.75 4.34 3.65 2jvzA16 ALA 138 HB3 -0.43 -0.01 0.06 -0.04 1.41 0.99 2jvzA16 HIS 139 H -0.30 0.47 0.11 -0.55 8.41 8.14 2jvzA16 HIS 139 HA -0.10 0.20 1.20 -0.75 4.63 5.18 2jvzA16 HIS 139 HB2 -0.09 0.11 0.09 -0.04 3.26 3.33 2jvzA16 HIS 139 HB3 -0.04 -0.05 0.02 -0.04 3.20 3.09 2jvzA16 HIS 139 HD2 0.01 0.29 -0.24 -0.04 6.97 6.98 2jvzA16 HIS 139 HE1 0.01 0.03 -0.16 -0.04 7.75 7.58 2jvzA16 ILE 140 H 0.02 0.57 0.29 -0.55 8.25 8.59 2jvzA16 ILE 140 HA 0.02 0.22 0.81 -0.75 4.18 4.48 2jvzA16 ILE 140 HB 0.03 -0.11 0.14 -0.04 1.89 1.92 2jvzA16 ILE 140 HG12 -0.00 0.03 -0.12 -0.04 1.49 1.35 2jvzA16 ILE 140 HG13 -0.04 -0.02 -0.16 -0.04 1.21 0.95 2jvzA16 ILE 140 HG23 0.03 0.02 -0.13 -0.04 0.93 0.82 2jvzA16 ILE 140 HD13 -0.01 0.00 -0.13 -0.04 0.88 0.71 2jvzA16 MET 141 H 0.03 0.77 0.38 -0.55 8.47 9.11 2jvzA16 MET 141 HA 0.03 0.44 1.15 -0.75 4.52 5.39 2jvzA16 MET 141 HB2 0.01 -0.13 0.08 -0.04 2.15 2.07 2jvzA16 MET 141 HB3 -0.00 0.09 0.01 -0.04 2.03 2.08 2jvzA16 MET 141 HG2 -0.00 0.01 -0.34 -0.04 2.63 2.26 2jvzA16 MET 141 HG3 0.02 0.07 -0.28 -0.04 2.56 2.33 2jvzA16 MET 141 HE3 -0.03 0.00 -0.11 -0.04 2.10 1.93 2jvzA16 GLY 142 H 0.02 0.63 0.00 -0.55 8.43 8.54 2jvzA16 GLY 142 HA2 0.01 0.05 0.24 -0.51 4.01 3.80 2jvzA16 GLY 142 HA3 0.02 0.17 0.79 -0.51 4.01 4.48 2jvzA16 PRO 143 HA 0.01 0.16 0.48 -0.51 4.44 4.59 2jvzA16 PRO 143 HB2 0.01 -0.17 0.08 -0.04 2.28 2.15 2jvzA16 PRO 143 HB3 0.01 0.09 0.15 -0.04 2.02 2.22 2jvzA16 PRO 143 HG2 -0.00 0.12 0.11 -0.04 2.03 2.21 2jvzA16 PRO 143 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 2jvzA16 PRO 143 HD2 0.01 0.15 0.20 -0.04 3.68 4.00 2jvzA16 PRO 143 HD3 0.01 0.19 0.23 -0.04 3.65 4.03 2jvzA16 PRO 144 HA 0.03 0.12 0.35 -0.51 4.44 4.43 2jvzA16 PRO 144 HB2 0.03 0.04 0.00 -0.04 2.28 2.30 2jvzA16 PRO 144 HB3 0.03 0.09 0.15 -0.04 2.02 2.25 2jvzA16 PRO 144 HG2 0.02 0.07 0.11 -0.04 2.03 2.19 2jvzA16 PRO 144 HG3 0.03 0.07 0.15 -0.04 2.03 2.24 2jvzA16 PRO 144 HD2 0.02 0.11 0.22 -0.04 3.68 3.98 2jvzA16 PRO 144 HD3 0.02 0.19 0.28 -0.04 3.65 4.10 2jvzA16 ASP 145 H 0.02 0.08 -0.47 -0.55 8.40 7.48 2jvzA16 ASP 145 HA 0.04 0.16 0.67 -0.75 4.63 4.75 2jvzA16 ASP 145 HB2 -0.00 0.04 -0.02 -0.04 2.71 2.69 2jvzA16 ASP 145 HB3 0.01 0.05 0.04 -0.04 2.70 2.75 2jvzA16 ARG 146 H 0.02 0.27 -0.22 -0.55 8.46 7.99 2jvzA16 ARG 146 HA 0.03 0.15 0.41 -0.75 4.34 4.18 2jvzA16 ARG 146 HB2 0.02 0.03 0.08 -0.04 1.90 1.98 2jvzA16 ARG 146 HB3 0.02 0.02 -0.18 -0.04 1.80 1.62 2jvzA16 ARG 146 HG2 -0.01 0.08 0.03 -0.04 1.67 1.73 2jvzA16 ARG 146 HG3 -0.03 0.23 0.04 -0.04 1.67 1.88 2jvzA16 ARG 146 HD2 -0.02 -0.19 -0.21 -0.04 3.22 2.76 2jvzA16 ARG 146 HD3 -0.00 -0.11 0.04 -0.04 3.22 3.10 2jvzA16 CYS 147 H 0.04 0.59 -0.13 -0.55 8.50 8.46 2jvzA16 CYS 147 HA 0.04 0.04 0.18 -0.75 4.58 4.09 2jvzA16 CYS 147 HB2 0.04 -0.01 -0.33 -0.04 2.97 2.62 2jvzA16 CYS 147 HB3 0.04 0.05 -0.23 -0.04 2.97 2.79 2jvzA16 GLU 148 H 0.05 0.28 -0.35 -0.55 8.60 8.03 2jvzA16 GLU 148 HA 0.02 0.03 0.30 -0.75 4.29 3.89 2jvzA16 GLU 148 HB2 0.05 0.12 0.04 -0.04 2.09 2.27 2jvzA16 GLU 148 HB3 0.03 -0.00 -0.02 -0.04 1.99 1.96 2jvzA16 GLU 148 HG2 0.03 -0.03 0.03 -0.04 2.34 2.33 2jvzA16 GLU 148 HG3 0.03 0.06 0.06 -0.04 2.34 2.45 2jvzA16 HIS 149 H 0.13 0.27 -0.52 -0.55 8.41 7.75 2jvzA16 HIS 149 HA 0.01 0.02 0.36 -0.75 4.63 4.27 2jvzA16 HIS 149 HB2 0.01 0.24 0.18 -0.04 3.26 3.65 2jvzA16 HIS 149 HB3 0.01 0.10 0.08 -0.04 3.20 3.35 2jvzA16 HIS 149 HD2 0.01 -0.03 -0.14 -0.04 6.97 6.77 2jvzA16 HIS 149 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68 2jvzA16 ALA 150 H 0.09 0.42 -0.51 -0.55 8.40 7.85 2jvzA16 ALA 150 HA 0.06 0.07 0.53 -0.75 4.34 4.25 2jvzA16 ALA 150 HB3 0.04 0.05 0.03 -0.04 1.41 1.48 2jvzA16 ALA 151 H 0.01 0.55 -0.03 -0.55 8.40 8.39 2jvzA16 ALA 151 HA -0.01 0.00 0.44 -0.75 4.34 4.02 2jvzA16 ALA 151 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 2jvzA16 ARG 152 H -0.04 0.37 -0.56 -0.55 8.46 7.68 2jvzA16 ARG 152 HA -0.04 0.03 0.39 -0.75 4.34 3.96 2jvzA16 ARG 152 HB2 -0.07 -0.03 0.04 -0.04 1.90 1.80 2jvzA16 ARG 152 HB3 -0.14 0.14 0.10 -0.04 1.80 1.87 2jvzA16 ARG 152 HG2 -0.11 -0.07 -0.00 -0.04 1.67 1.45 2jvzA16 ARG 152 HG3 -0.17 -0.03 -0.01 -0.04 1.67 1.41 2jvzA16 ARG 152 HD2 -0.59 0.16 0.05 -0.04 3.22 2.80 2jvzA16 ARG 152 HD3 -0.19 0.01 -0.57 -0.04 3.22 2.43 2jvzA16 ILE 153 H -0.04 0.26 -0.56 -0.55 8.25 7.36 2jvzA16 ILE 153 HA -0.03 0.11 0.71 -0.75 4.18 4.22 2jvzA16 ILE 153 HB 0.01 0.16 0.19 -0.04 1.89 2.20 2jvzA16 ILE 153 HG12 -0.02 -0.04 0.02 -0.04 1.49 1.41 2jvzA16 ILE 153 HG13 -0.04 0.33 0.19 -0.04 1.21 1.66 2jvzA16 ILE 153 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 2jvzA16 ILE 153 HD13 0.08 -0.03 0.05 -0.04 0.88 0.94 2jvzA16 ILE 154 H -0.01 0.48 -0.02 -0.55 8.25 8.15 2jvzA16 ILE 154 HA 0.01 0.04 0.36 -0.75 4.18 3.83 2jvzA16 ILE 154 HB -0.01 0.10 0.12 -0.04 1.89 2.06 2jvzA16 ILE 154 HG12 0.03 -0.03 -0.02 -0.04 1.49 1.43 2jvzA16 ILE 154 HG13 0.01 0.28 0.07 -0.04 1.21 1.53 2jvzA16 ILE 154 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 2jvzA16 ILE 154 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 2jvzA16 ASN 155 H -0.01 0.68 -0.17 -0.55 8.53 8.47 2jvzA16 ASN 155 HA -0.00 0.01 0.36 -0.75 4.76 4.37 2jvzA16 ASN 155 HB2 -0.02 0.07 0.06 -0.04 2.88 2.96 2jvzA16 ASN 155 HB3 -0.01 -0.03 -0.02 -0.04 2.79 2.69 2jvzA16 ASN 155 HD21 -0.02 -0.06 -0.09 -0.04 7.03 6.82 2jvzA16 ASN 155 HD22 -0.02 -0.03 -0.11 -0.04 7.74 7.55 2jvzA16 ASP 156 H -0.01 0.30 -0.54 -0.55 8.40 7.60 2jvzA16 ASP 156 HA -0.00 0.04 0.44 -0.75 4.63 4.35 2jvzA16 ASP 156 HB2 -0.01 0.08 0.12 -0.04 2.71 2.86 2jvzA16 ASP 156 HB3 -0.01 0.20 0.11 -0.04 2.70 2.97 2jvzA16 LEU 157 H 0.01 0.37 -0.35 -0.55 8.37 7.85 2jvzA16 LEU 157 HA 0.02 0.04 0.36 -0.75 4.35 4.01 2jvzA16 LEU 157 HB2 0.02 0.14 0.09 -0.04 1.64 1.85 2jvzA16 LEU 157 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.54 2jvzA16 LEU 157 HG 0.01 0.34 0.09 -0.04 1.64 2.04 2jvzA16 LEU 157 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 2jvzA16 LEU 157 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 2jvzA16 LEU 158 H 0.02 0.44 -0.25 -0.55 8.37 8.03 2jvzA16 LEU 158 HA 0.05 0.01 0.40 -0.75 4.35 4.05 2jvzA16 LEU 158 HB2 0.02 0.14 0.04 -0.04 1.64 1.80 2jvzA16 LEU 158 HB3 0.04 -0.07 0.08 -0.04 1.64 1.64 2jvzA16 LEU 158 HG 0.01 0.32 0.08 -0.04 1.64 2.01 2jvzA16 LEU 158 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2jvzA16 LEU 158 HD23 0.00 -0.05 -0.06 -0.04 0.89 0.74 2jvzA16 GLN 159 H 0.02 0.31 -0.38 -0.55 8.47 7.87 2jvzA16 GLN 159 HA 0.02 0.11 0.76 -0.75 4.36 4.50 2jvzA16 GLN 159 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 2jvzA16 GLN 159 HB3 0.01 0.15 0.13 -0.04 2.02 2.26 2jvzA16 GLN 159 HG2 0.00 -0.02 0.00 -0.04 2.40 2.34 2jvzA16 GLN 159 HG3 0.01 -0.01 -0.09 -0.04 2.39 2.26 2jvzA16 GLN 159 HE21 0.00 -0.00 0.01 -0.04 6.97 6.93 2jvzA16 GLN 159 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 2jvzA16 SER 160 H 0.02 0.24 -0.24 -0.55 8.46 7.93 2jvzA16 SER 160 HA 0.01 0.02 0.32 -0.75 4.49 4.09 2jvzA16 SER 160 HB2 0.01 0.12 0.03 -0.04 3.95 4.07 2jvzA16 SER 160 HB3 0.02 0.02 0.10 -0.04 3.93 4.03 2jvzA16 LEU 161 H 0.03 0.29 -0.39 -0.55 8.37 7.76 2jvzA16 LEU 161 HA 0.03 0.10 0.38 -0.75 4.35 4.10 2jvzA16 LEU 161 HB2 0.06 -0.01 0.14 -0.04 1.64 1.79 2jvzA16 LEU 161 HB3 0.06 -0.03 0.14 -0.04 1.64 1.77 2jvzA16 LEU 161 HG 0.06 0.15 -0.14 -0.04 1.64 1.67 2jvzA16 LEU 161 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.66 2jvzA16 LEU 161 HD23 0.22 -0.03 0.01 -0.04 0.89 1.05 2jvzA16 ARG 162 H 0.01 0.21 -0.78 -0.55 8.46 7.35 2jvzA16 ARG 162 HA -0.00 0.02 0.52 -0.75 4.34 4.13 2jvzA16 ARG 162 HB2 0.00 0.04 0.02 -0.04 1.90 1.92 2jvzA16 ARG 162 HB3 -0.00 -0.07 0.09 -0.04 1.80 1.77 2jvzA16 ARG 162 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.58 2jvzA16 ARG 162 HG3 0.01 0.13 0.02 -0.04 1.67 1.79 2jvzA16 ARG 162 HD2 -0.00 -0.07 0.03 -0.04 3.22 3.13 2jvzA16 ARG 162 HD3 -0.00 -0.05 0.05 -0.04 3.22 3.17 2jvzA16 SER 163 H 0.01 0.66 -0.19 -0.55 8.46 8.40 2jvzA16 SER 163 HA 0.00 0.13 0.64 -0.75 4.49 4.51 2jvzA16 SER 163 HB2 0.00 0.01 -0.15 -0.04 3.95 3.78 2jvzA16 SER 163 HB3 0.01 0.04 0.02 -0.04 3.93 3.95 2jvzA16 GLY 164 H 0.01 0.16 0.04 -0.55 8.43 8.09 2jvzA16 GLY 164 HA2 0.01 0.23 0.51 -0.51 4.01 4.25 2jvzA16 GLY 164 HA3 0.01 0.04 0.12 -0.51 4.01 3.67