============================================================================= 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 14 1.000 9.754 -3.297 0.528 -99.200 -91.000 TYR 24 0.840 -8.425 2.412 -9.720 -99.200 -91.000 TRP 27 1.040 -8.010 7.760 1.144 -99.200 -91.000 TRP6 27 1.020 -5.661 7.556 1.208 -99.200 -91.000 TRP 48 1.040 1.834 -8.998 10.986 -99.200 -91.000 TRP6 48 1.020 1.830 -8.627 13.316 -99.200 -91.000 TYR 53 0.840 3.661 -1.896 10.522 -99.200 -91.000 PHE 54 1.000 6.536 2.043 2.770 -99.200 -91.000 TYR 77 0.840 -3.569 6.035 4.308 -99.200 -91.000 TRP 78 1.040 -3.700 0.837 9.815 -99.200 -91.000 TRP6 78 1.020 -2.133 -0.195 11.244 -99.200 -91.000 PHE 87 1.000 -3.441 -5.162 2.736 -99.200 -91.000 PHE 88 1.000 1.037 -10.501 -3.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nnzA5 MET 1 H -0.12 0.00 0.07 -0.55 8.47 7.88 2nnzA5 MET 1 HA -0.15 -0.06 0.24 -0.75 4.52 3.79 2nnzA5 MET 1 HB2 -0.06 -0.01 0.06 -0.04 2.15 2.09 2nnzA5 MET 1 HB3 -0.07 -0.01 -0.09 -0.04 2.03 1.82 2nnzA5 MET 1 HG2 -0.03 0.01 0.01 -0.04 2.63 2.58 2nnzA5 MET 1 HG3 -0.04 -0.03 0.04 -0.04 2.56 2.49 2nnzA5 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2nnzA5 GLY 2 H -0.11 0.09 0.11 -0.55 8.43 7.98 2nnzA5 GLY 2 HA2 -0.06 -0.01 0.33 -0.51 4.01 3.76 2nnzA5 GLY 2 HA3 -0.10 0.25 0.93 -0.51 4.01 4.57 2nnzA5 GLU 3 H -0.04 0.22 0.14 -0.55 8.60 8.37 2nnzA5 GLU 3 HA -0.01 0.17 0.58 -0.75 4.29 4.28 2nnzA5 GLU 3 HB2 -0.01 0.06 0.02 -0.04 2.09 2.13 2nnzA5 GLU 3 HB3 0.01 -0.06 0.16 -0.04 1.99 2.06 2nnzA5 GLU 3 HG2 -0.00 0.19 -0.15 -0.04 2.34 2.34 2nnzA5 GLU 3 HG3 -0.02 -0.17 -0.58 -0.04 2.34 1.53 2nnzA5 ARG 4 H 0.01 0.22 0.11 -0.55 8.46 8.24 2nnzA5 ARG 4 HA 0.01 0.08 0.33 -0.75 4.34 3.99 2nnzA5 ARG 4 HB2 -0.00 0.19 0.10 -0.04 1.90 2.15 2nnzA5 ARG 4 HB3 -0.00 0.04 0.19 -0.04 1.80 1.99 2nnzA5 ARG 4 HG2 -0.00 -0.14 -0.17 -0.04 1.67 1.32 2nnzA5 ARG 4 HG3 -0.01 0.04 -0.16 -0.04 1.67 1.50 2nnzA5 ARG 4 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 2nnzA5 ARG 4 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 2nnzA5 GLY 5 H 0.02 -0.13 -0.54 -0.55 8.43 7.23 2nnzA5 GLY 5 HA2 0.02 0.08 0.29 -0.51 4.01 3.89 2nnzA5 GLY 5 HA3 0.01 0.18 0.38 -0.51 4.01 4.07 2nnzA5 VAL 6 H 0.02 0.12 -0.24 -0.55 8.24 7.60 2nnzA5 VAL 6 HA 0.19 0.12 1.01 -0.75 4.13 4.69 2nnzA5 VAL 6 HB -0.04 0.00 0.15 -0.04 2.12 2.19 2nnzA5 VAL 6 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 2nnzA5 VAL 6 HG23 -0.19 0.07 -0.29 -0.04 0.95 0.50 2nnzA5 GLU 7 H 0.12 0.19 -0.28 -0.55 8.60 8.09 2nnzA5 GLU 7 HA 0.24 0.17 0.56 -0.75 4.29 4.50 2nnzA5 GLU 7 HB2 0.06 -0.13 -0.01 -0.04 2.09 1.98 2nnzA5 GLU 7 HB3 0.08 0.03 0.21 -0.04 1.99 2.27 2nnzA5 GLU 7 HG2 0.05 -0.07 -0.40 -0.04 2.34 1.88 2nnzA5 GLU 7 HG3 0.05 -0.08 0.05 -0.04 2.34 2.31 2nnzA5 MET 8 H 0.10 0.38 0.11 -0.55 8.47 8.52 2nnzA5 MET 8 HA 0.04 0.18 0.94 -0.75 4.52 4.93 2nnzA5 MET 8 HB2 0.04 -0.07 -0.00 -0.04 2.15 2.08 2nnzA5 MET 8 HB3 0.03 0.00 0.06 -0.04 2.03 2.08 2nnzA5 MET 8 HG2 0.01 0.02 -0.11 -0.04 2.63 2.51 2nnzA5 MET 8 HG3 0.02 0.07 -0.01 -0.04 2.56 2.60 2nnzA5 MET 8 HE3 0.00 0.02 -0.05 -0.04 2.10 2.02 2nnzA5 ARG 9 H 0.03 0.21 0.14 -0.55 8.46 8.29 2nnzA5 ARG 9 HA 0.01 0.22 1.08 -0.75 4.34 4.89 2nnzA5 ARG 9 HB2 0.02 0.08 -0.12 -0.04 1.90 1.83 2nnzA5 ARG 9 HB3 0.02 -0.08 -0.07 -0.04 1.80 1.63 2nnzA5 ARG 9 HG2 0.03 -0.02 -0.05 -0.04 1.67 1.58 2nnzA5 ARG 9 HG3 0.03 -0.02 -0.00 -0.04 1.67 1.63 2nnzA5 ARG 9 HD2 0.03 -0.07 -0.51 -0.04 3.22 2.63 2nnzA5 ARG 9 HD3 0.03 0.05 -0.18 -0.04 3.22 3.08 2nnzA5 LEU 10 H 0.03 0.66 0.35 -0.55 8.37 8.86 2nnzA5 LEU 10 HA 0.04 0.06 0.98 -0.75 4.35 4.68 2nnzA5 LEU 10 HB2 0.07 0.09 -0.14 -0.04 1.64 1.63 2nnzA5 LEU 10 HB3 0.05 0.00 -0.07 -0.04 1.64 1.58 2nnzA5 LEU 10 HG 0.05 0.10 -0.02 -0.04 1.64 1.72 2nnzA5 LEU 10 HD13 0.09 0.01 -0.15 -0.04 0.93 0.84 2nnzA5 LEU 10 HD23 0.04 0.03 -0.40 -0.04 0.89 0.52 2nnzA5 ARG 11 H 0.05 0.47 0.38 -0.55 8.46 8.80 2nnzA5 ARG 11 HA 0.05 0.08 1.05 -0.75 4.34 4.77 2nnzA5 ARG 11 HB2 0.04 -0.20 0.27 -0.04 1.90 1.97 2nnzA5 ARG 11 HB3 0.04 0.03 0.10 -0.04 1.80 1.93 2nnzA5 ARG 11 HG2 0.03 -0.06 0.02 -0.04 1.67 1.63 2nnzA5 ARG 11 HG3 0.03 0.04 0.01 -0.04 1.67 1.71 2nnzA5 ARG 11 HD2 0.05 0.02 -0.04 -0.04 3.22 3.21 2nnzA5 ARG 11 HD3 0.04 0.03 0.02 -0.04 3.22 3.27 2nnzA5 ILE 12 H 0.07 0.31 0.21 -0.55 8.25 8.29 2nnzA5 ILE 12 HA 0.11 0.18 0.83 -0.75 4.18 4.54 2nnzA5 ILE 12 HB 0.13 -0.04 -0.08 -0.04 1.89 1.86 2nnzA5 ILE 12 HG12 0.31 0.01 -0.05 -0.04 1.49 1.72 2nnzA5 ILE 12 HG13 0.18 0.17 -0.08 -0.04 1.21 1.44 2nnzA5 ILE 12 HG23 0.25 0.00 -0.17 -0.04 0.93 0.97 2nnzA5 ILE 12 HD13 0.28 -0.02 -0.16 -0.04 0.88 0.94 2nnzA5 ARG 13 H 0.08 0.32 0.18 -0.55 8.46 8.49 2nnzA5 ARG 13 HA 0.13 0.10 1.01 -0.75 4.34 4.83 2nnzA5 ARG 13 HB2 0.05 0.05 0.06 -0.04 1.90 2.02 2nnzA5 ARG 13 HB3 0.05 -0.04 0.07 -0.04 1.80 1.83 2nnzA5 ARG 13 HG2 0.02 0.12 0.14 -0.04 1.67 1.91 2nnzA5 ARG 13 HG3 -0.01 -0.08 -0.06 -0.04 1.67 1.48 2nnzA5 ARG 13 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.12 2nnzA5 ARG 13 HD3 0.00 0.00 -0.07 -0.04 3.22 3.12 2nnzA5 PHE 14 H 0.19 0.66 0.44 -0.55 8.34 9.08 2nnzA5 PHE 14 HA -0.03 0.18 0.88 -0.75 4.62 4.90 2nnzA5 PHE 14 HB2 -0.01 0.10 0.01 -0.04 3.15 3.21 2nnzA5 PHE 14 HB3 -0.02 -0.19 -0.03 -0.04 3.06 2.78 2nnzA5 PHE 14 HD2 -0.00 -0.04 -0.44 -0.04 7.28 6.75 2nnzA5 PHE 14 HE2 0.07 -0.02 -0.15 -0.04 7.38 7.23 2nnzA5 PHE 14 HZ 0.20 -0.04 -0.16 -0.04 7.32 7.28 2nnzA5 GLU 15 H -0.11 0.29 0.09 -0.55 8.60 8.33 2nnzA5 GLU 15 HA -0.01 0.05 0.33 -0.75 4.29 3.91 2nnzA5 GLU 15 HB2 -0.05 -0.00 0.13 -0.04 2.09 2.12 2nnzA5 GLU 15 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.97 2nnzA5 GLU 15 HG2 -0.06 -0.04 0.07 -0.04 2.34 2.27 2nnzA5 GLU 15 HG3 -0.03 0.03 0.07 -0.04 2.34 2.36 2nnzA5 SER 16 H 0.12 -0.01 -0.62 -0.55 8.46 7.40 2nnzA5 SER 16 HA 0.03 0.22 0.88 -0.75 4.49 4.86 2nnzA5 SER 16 HB2 0.03 -0.01 -0.07 -0.04 3.95 3.86 2nnzA5 SER 16 HB3 0.06 -0.06 0.03 -0.04 3.93 3.93 2nnzA5 ALA 17 H 0.10 0.79 -0.02 -0.55 8.40 8.73 2nnzA5 ALA 17 HA 0.01 0.07 0.46 -0.75 4.34 4.11 2nnzA5 ALA 17 HB3 -0.05 0.05 -0.13 -0.04 1.41 1.24 2nnzA5 GLU 18 H -0.01 0.25 0.20 -0.55 8.60 8.49 2nnzA5 GLU 18 HA 0.05 0.13 1.03 -0.75 4.29 4.75 2nnzA5 GLU 18 HB2 0.01 -0.00 0.06 -0.04 2.09 2.12 2nnzA5 GLU 18 HB3 0.03 -0.00 0.07 -0.04 1.99 2.04 2nnzA5 GLU 18 HG2 0.02 -0.03 -0.19 -0.04 2.34 2.10 2nnzA5 GLU 18 HG3 0.02 0.02 -0.06 -0.04 2.34 2.27 2nnzA5 CYS 19 H 0.04 0.41 0.24 -0.55 8.50 8.65 2nnzA5 CYS 19 HA 0.02 0.03 0.57 -0.75 4.58 4.44 2nnzA5 CYS 19 HB2 0.02 0.04 -0.12 -0.04 2.97 2.87 2nnzA5 CYS 19 HB3 0.00 -0.00 0.13 -0.04 2.97 3.06 2nnzA5 GLU 20 H 0.04 0.10 0.20 -0.55 8.60 8.39 2nnzA5 GLU 20 HA 0.04 0.24 1.08 -0.75 4.29 4.90 2nnzA5 GLU 20 HB2 0.03 -0.09 0.03 -0.04 2.09 2.02 2nnzA5 GLU 20 HB3 0.03 0.12 0.12 -0.04 1.99 2.22 2nnzA5 GLU 20 HG2 0.03 0.03 -0.24 -0.04 2.34 2.13 2nnzA5 GLU 20 HG3 0.03 -0.06 0.01 -0.04 2.34 2.28 2nnzA5 VAL 21 H 0.04 0.53 0.30 -0.55 8.24 8.56 2nnzA5 VAL 21 HA 0.01 0.19 0.94 -0.75 4.13 4.53 2nnzA5 VAL 21 HB 0.02 -0.03 -0.21 -0.04 2.12 1.87 2nnzA5 VAL 21 HG13 0.05 0.01 -0.33 -0.04 0.97 0.67 2nnzA5 VAL 21 HG23 0.02 0.03 -0.19 -0.04 0.95 0.76 2nnzA5 GLU 22 H -0.04 0.38 0.32 -0.55 8.60 8.71 2nnzA5 GLU 22 HA -0.03 0.09 0.75 -0.75 4.29 4.34 2nnzA5 GLU 22 HB2 -0.17 -0.04 0.06 -0.04 2.09 1.90 2nnzA5 GLU 22 HB3 -0.15 -0.04 0.03 -0.04 1.99 1.79 2nnzA5 GLU 22 HG2 0.03 0.03 -0.08 -0.04 2.34 2.28 2nnzA5 GLU 22 HG3 0.00 -0.05 -0.15 -0.04 2.34 2.11 2nnzA5 LEU 23 H -0.16 0.14 0.07 -0.55 8.37 7.87 2nnzA5 LEU 23 HA -0.20 0.10 0.46 -0.75 4.35 3.96 2nnzA5 LEU 23 HB2 0.03 0.25 -0.03 -0.04 1.64 1.84 2nnzA5 LEU 23 HB3 0.00 0.26 0.01 -0.04 1.64 1.87 2nnzA5 LEU 23 HG 0.07 -0.11 -0.47 -0.04 1.64 1.08 2nnzA5 LEU 23 HD13 0.22 0.02 -0.02 -0.04 0.93 1.10 2nnzA5 LEU 23 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 2nnzA5 TYR 24 H 0.01 0.27 0.08 -0.55 8.29 8.10 2nnzA5 TYR 24 HA 0.04 0.13 0.96 -0.75 4.56 4.94 2nnzA5 TYR 24 HB2 0.06 0.03 0.06 -0.04 3.06 3.17 2nnzA5 TYR 24 HB3 0.04 0.01 0.07 -0.04 2.98 3.06 2nnzA5 TYR 24 HD2 0.04 -0.04 -0.15 -0.04 7.15 6.96 2nnzA5 TYR 24 HE2 0.03 0.02 -0.07 -0.04 6.85 6.79 2nnzA5 GLU 25 H 0.16 0.23 0.09 -0.55 8.60 8.54 2nnzA5 GLU 25 HA 0.06 -0.00 0.27 -0.75 4.29 3.87 2nnzA5 GLU 25 HB2 0.05 0.04 -0.04 -0.04 2.09 2.10 2nnzA5 GLU 25 HB3 0.03 0.01 0.08 -0.04 1.99 2.06 2nnzA5 GLU 25 HG2 0.00 -0.05 0.06 -0.04 2.34 2.31 2nnzA5 GLU 25 HG3 0.05 0.13 0.05 -0.04 2.34 2.53 2nnzA5 GLU 26 H 0.18 -0.01 -0.82 -0.55 8.60 7.41 2nnzA5 GLU 26 HA 0.10 0.06 0.24 -0.75 4.29 3.94 2nnzA5 GLU 26 HB2 0.11 0.03 0.07 -0.04 2.09 2.26 2nnzA5 GLU 26 HB3 0.14 -0.03 0.05 -0.04 1.99 2.11 2nnzA5 GLU 26 HG2 0.22 0.04 0.02 -0.04 2.34 2.57 2nnzA5 GLU 26 HG3 0.16 -0.01 -0.20 -0.04 2.34 2.25 2nnzA5 TRP 27 H 0.29 0.19 -0.59 -0.55 7.97 7.31 2nnzA5 TRP 27 HA 0.03 0.06 0.55 -0.75 4.62 4.51 2nnzA5 TRP 27 HB2 0.03 0.00 -0.04 -0.04 3.23 3.18 2nnzA5 TRP 27 HB3 -0.00 -0.03 0.03 -0.04 3.23 3.19 2nnzA5 TRP 27 HD1 0.02 0.03 -0.11 -0.04 7.22 7.11 2nnzA5 TRP 27 HE1 0.01 0.02 -0.07 -0.04 10.20 10.12 2nnzA5 TRP 27 HE3 -0.08 0.02 -0.12 -0.04 7.59 7.37 2nnzA5 TRP 27 HZ2 -0.53 0.11 -0.04 -0.04 7.44 6.94 2nnzA5 TRP 27 HZ3 -0.32 0.03 -0.12 -0.04 7.13 6.68 2nnzA5 TRP 27 HH2 -1.56 0.07 -0.09 -0.04 7.19 5.57 2nnzA5 ALA 28 H 0.02 -0.01 -0.12 -0.55 8.40 7.74 2nnzA5 ALA 28 HA -0.04 0.19 0.35 -0.75 4.34 4.09 2nnzA5 ALA 28 HB3 -0.19 0.00 0.06 -0.04 1.41 1.24 2nnzA5 PRO 29 HA -0.10 0.05 0.34 -0.51 4.44 4.22 2nnzA5 PRO 29 HB2 -0.06 0.06 -0.01 -0.04 2.28 2.22 2nnzA5 PRO 29 HB3 -0.05 0.07 0.10 -0.04 2.02 2.10 2nnzA5 PRO 29 HG2 -0.03 0.09 0.07 -0.04 2.03 2.12 2nnzA5 PRO 29 HG3 -0.02 0.04 0.11 -0.04 2.03 2.11 2nnzA5 PRO 29 HD2 -0.04 0.15 0.19 -0.04 3.68 3.94 2nnzA5 PRO 29 HD3 -0.01 0.25 0.21 -0.04 3.65 4.06 2nnzA5 GLU 30 H -0.15 0.06 -0.64 -0.55 8.60 7.32 2nnzA5 GLU 30 HA -0.12 0.12 0.42 -0.75 4.29 3.95 2nnzA5 GLU 30 HB2 -0.14 -0.03 0.00 -0.04 2.09 1.89 2nnzA5 GLU 30 HB3 -0.12 0.05 -0.07 -0.04 1.99 1.81 2nnzA5 GLU 30 HG2 -0.07 -0.03 -0.04 -0.04 2.34 2.16 2nnzA5 GLU 30 HG3 -0.06 0.02 -0.02 -0.04 2.34 2.24 2nnzA5 THR 31 H -0.46 0.35 -0.07 -0.55 8.28 7.55 2nnzA5 THR 31 HA -0.44 0.09 0.42 -0.75 4.39 3.71 2nnzA5 THR 31 HB -2.46 -0.00 -0.13 -0.04 4.32 1.68 2nnzA5 THR 31 HG23 -0.46 0.02 -0.10 -0.04 1.22 0.64 2nnzA5 VAL 32 H -0.50 0.36 -0.19 -0.55 8.24 7.35 2nnzA5 VAL 32 HA -0.25 0.02 0.24 -0.75 4.13 3.39 2nnzA5 VAL 32 HB -0.14 0.17 -0.03 -0.04 2.12 2.08 2nnzA5 VAL 32 HG13 -0.04 -0.00 -0.11 -0.04 0.97 0.78 2nnzA5 VAL 32 HG23 -0.15 -0.02 -0.20 -0.04 0.95 0.54 2nnzA5 ARG 33 H -0.19 0.28 -0.72 -0.55 8.46 7.28 2nnzA5 ARG 33 HA -0.07 0.01 0.31 -0.75 4.34 3.84 2nnzA5 ARG 33 HB2 -0.10 0.06 0.11 -0.04 1.90 1.93 2nnzA5 ARG 33 HB3 -0.10 0.12 0.03 -0.04 1.80 1.81 2nnzA5 ARG 33 HG2 -0.05 -0.01 -0.03 -0.04 1.67 1.55 2nnzA5 ARG 33 HG3 -0.05 -0.03 0.02 -0.04 1.67 1.57 2nnzA5 ARG 33 HD2 -0.05 -0.03 -0.00 -0.04 3.22 3.10 2nnzA5 ARG 33 HD3 -0.05 0.03 -0.03 -0.04 3.22 3.13 2nnzA5 ALA 34 H -0.16 0.47 -0.25 -0.55 8.40 7.92 2nnzA5 ALA 34 HA -0.04 0.06 0.40 -0.75 4.34 4.01 2nnzA5 ALA 34 HB3 -0.07 0.05 0.02 -0.04 1.41 1.37 2nnzA5 ILE 35 H -0.10 0.28 -0.16 -0.55 8.25 7.72 2nnzA5 ILE 35 HA 0.05 0.07 0.30 -0.75 4.18 3.84 2nnzA5 ILE 35 HB 0.02 0.03 -0.09 -0.04 1.89 1.81 2nnzA5 ILE 35 HG12 -0.12 0.10 0.10 -0.04 1.49 1.52 2nnzA5 ILE 35 HG13 0.01 -0.05 -0.06 -0.04 1.21 1.07 2nnzA5 ILE 35 HG23 0.11 0.00 -0.08 -0.04 0.93 0.92 2nnzA5 ILE 35 HD13 -0.07 -0.02 -0.13 -0.04 0.88 0.62 2nnzA5 ALA 36 H -0.03 0.49 -0.22 -0.55 8.40 8.10 2nnzA5 ALA 36 HA 0.01 -0.01 0.29 -0.75 4.34 3.88 2nnzA5 ALA 36 HB3 -0.01 0.02 0.01 -0.04 1.41 1.38 2nnzA5 ASP 37 H -0.01 0.26 -0.58 -0.55 8.40 7.52 2nnzA5 ASP 37 HA -0.00 -0.01 0.50 -0.75 4.63 4.36 2nnzA5 ASP 37 HB2 -0.02 0.15 0.17 -0.04 2.71 2.97 2nnzA5 ASP 37 HB3 -0.00 0.07 0.08 -0.04 2.70 2.81 2nnzA5 ALA 38 H 0.02 0.39 -0.41 -0.55 8.40 7.86 2nnzA5 ALA 38 HA 0.03 0.10 0.71 -0.75 4.34 4.43 2nnzA5 ALA 38 HB3 0.06 -0.03 0.13 -0.04 1.41 1.54 2nnzA5 LEU 39 H 0.02 0.21 -0.52 -0.55 8.37 7.53 2nnzA5 LEU 39 HA 0.03 -0.12 0.33 -0.75 4.35 3.84 2nnzA5 LEU 39 HB2 0.01 0.03 0.10 -0.04 1.64 1.74 2nnzA5 LEU 39 HB3 0.02 -0.11 0.26 -0.04 1.64 1.77 2nnzA5 LEU 39 HG 0.01 0.22 0.12 -0.04 1.64 1.96 2nnzA5 LEU 39 HD13 0.01 -0.04 0.10 -0.04 0.93 0.96 2nnzA5 LEU 39 HD23 0.02 -0.13 0.05 -0.04 0.89 0.80 2nnzA5 PRO 40 HA 0.00 0.06 0.34 -0.51 4.44 4.33 2nnzA5 PRO 40 HB2 0.00 -0.01 0.15 -0.04 2.28 2.38 2nnzA5 PRO 40 HB3 -0.00 -0.02 0.04 -0.04 2.02 1.99 2nnzA5 PRO 40 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 2nnzA5 PRO 40 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 2nnzA5 PRO 40 HD2 0.01 0.09 0.24 -0.04 3.68 3.97 2nnzA5 PRO 40 HD3 0.02 -0.14 0.28 -0.04 3.65 3.76 2nnzA5 ILE 41 H -0.01 0.32 0.33 -0.55 8.25 8.34 2nnzA5 ILE 41 HA -0.01 0.02 0.76 -0.75 4.18 4.20 2nnzA5 ILE 41 HB 0.02 0.09 0.10 -0.04 1.89 2.06 2nnzA5 ILE 41 HG12 0.01 -0.11 0.10 -0.04 1.49 1.45 2nnzA5 ILE 41 HG13 0.01 0.29 -0.57 -0.04 1.21 0.91 2nnzA5 ILE 41 HG23 0.01 -0.01 0.01 -0.04 0.93 0.90 2nnzA5 ILE 41 HD13 0.03 -0.04 0.02 -0.04 0.88 0.84 2nnzA5 LYS 42 H -0.03 0.12 0.21 -0.55 8.42 8.17 2nnzA5 LYS 42 HA -0.09 0.17 0.87 -0.75 4.32 4.51 2nnzA5 LYS 42 HB2 -0.03 -0.02 0.19 -0.04 1.87 1.96 2nnzA5 LYS 42 HB3 -0.05 -0.01 -0.00 -0.04 1.79 1.69 2nnzA5 LYS 42 HG2 -0.06 -0.03 0.04 -0.04 1.46 1.36 2nnzA5 LYS 42 HG3 -0.06 0.02 0.00 -0.04 1.46 1.38 2nnzA5 LYS 42 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.59 2nnzA5 LYS 42 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 2nnzA5 LYS 42 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.92 2nnzA5 LYS 42 HE3 -0.03 0.00 0.00 -0.04 2.99 2.92 2nnzA5 SER 43 H -0.18 0.69 0.53 -0.55 8.46 8.95 2nnzA5 SER 43 HA -0.05 0.12 0.81 -0.75 4.49 4.62 2nnzA5 SER 43 HB2 -0.03 0.28 0.07 -0.04 3.95 4.23 2nnzA5 SER 43 HB3 -0.20 -0.00 -0.24 -0.04 3.93 3.45 2nnzA5 THR 44 H 0.00 0.20 0.19 -0.55 8.28 8.12 2nnzA5 THR 44 HA -0.10 0.11 0.87 -0.75 4.39 4.53 2nnzA5 THR 44 HB 0.03 0.01 0.05 -0.04 4.32 4.36 2nnzA5 THR 44 HG23 -0.02 0.00 -0.05 -0.04 1.22 1.11 2nnzA5 ALA 45 H -0.11 0.46 0.18 -0.55 8.40 8.38 2nnzA5 ALA 45 HA 0.21 0.07 0.53 -0.75 4.34 4.40 2nnzA5 ALA 45 HB3 0.10 0.10 -0.02 -0.04 1.41 1.55 2nnzA5 ASN 46 H 0.04 0.35 0.16 -0.55 8.53 8.54 2nnzA5 ASN 46 HA -0.02 0.08 0.93 -0.75 4.76 5.00 2nnzA5 ASN 46 HB2 -0.39 0.35 0.29 -0.04 2.88 3.09 2nnzA5 ASN 46 HB3 -0.48 -0.02 0.01 -0.04 2.79 2.26 2nnzA5 ASN 46 HD21 0.18 0.03 0.03 -0.04 7.03 7.23 2nnzA5 ASN 46 HD22 0.13 -0.04 -0.01 -0.04 7.74 7.79 2nnzA5 ARG 47 H 0.01 0.08 0.17 -0.55 8.46 8.18 2nnzA5 ARG 47 HA 0.06 0.19 0.73 -0.75 4.34 4.57 2nnzA5 ARG 47 HB2 0.03 -0.18 0.15 -0.04 1.90 1.87 2nnzA5 ARG 47 HB3 0.02 0.03 -0.11 -0.04 1.80 1.70 2nnzA5 ARG 47 HG2 0.07 0.01 -0.21 -0.04 1.67 1.49 2nnzA5 ARG 47 HG3 0.05 0.07 -0.52 -0.04 1.67 1.23 2nnzA5 ARG 47 HD2 0.03 0.07 -0.18 -0.04 3.22 3.09 2nnzA5 ARG 47 HD3 0.01 -0.03 -0.22 -0.04 3.22 2.95 2nnzA5 TRP 48 H 0.15 0.50 0.26 -0.55 7.97 8.33 2nnzA5 TRP 48 HA -0.00 0.04 0.64 -0.75 4.62 4.54 2nnzA5 TRP 48 HB2 0.00 0.03 -0.21 -0.04 3.23 3.00 2nnzA5 TRP 48 HB3 -0.00 0.10 -0.20 -0.04 3.23 3.09 2nnzA5 TRP 48 HD1 0.02 -0.02 -0.45 -0.04 7.22 6.73 2nnzA5 TRP 48 HE1 0.01 -0.07 -0.22 -0.04 10.20 9.88 2nnzA5 TRP 48 HE3 0.09 0.05 0.00 -0.04 7.59 7.70 2nnzA5 TRP 48 HZ2 0.02 0.01 0.07 -0.04 7.44 7.50 2nnzA5 TRP 48 HZ3 0.09 -0.00 0.01 -0.04 7.13 7.18 2nnzA5 TRP 48 HH2 0.05 0.01 0.03 -0.04 7.19 7.23 2nnzA5 GLY 49 H -0.95 0.13 0.06 -0.55 8.43 7.12 2nnzA5 GLY 49 HA2 -0.10 0.03 0.31 -0.51 4.01 3.74 2nnzA5 GLY 49 HA3 -0.22 0.01 0.30 -0.51 4.01 3.59 2nnzA5 ASP 50 H 0.05 0.16 0.21 -0.55 8.40 8.28 2nnzA5 ASP 50 HA 0.08 -0.05 0.34 -0.75 4.63 4.24 2nnzA5 ASP 50 HB2 0.10 -0.19 -0.30 -0.04 2.71 2.28 2nnzA5 ASP 50 HB3 0.17 0.56 0.21 -0.04 2.70 3.60 2nnzA5 GLU 51 H 0.38 0.28 -0.98 -0.55 8.60 7.74 2nnzA5 GLU 51 HA 0.04 0.29 0.64 -0.75 4.29 4.51 2nnzA5 GLU 51 HB2 0.22 0.02 -0.00 -0.04 2.09 2.28 2nnzA5 GLU 51 HB3 -0.02 -0.06 -0.15 -0.04 1.99 1.72 2nnzA5 GLU 51 HG2 -0.00 0.25 0.06 -0.04 2.34 2.61 2nnzA5 GLU 51 HG3 0.10 -0.03 0.02 -0.04 2.34 2.39 2nnzA5 ILE 52 H -0.06 0.16 0.16 -0.55 8.25 7.95 2nnzA5 ILE 52 HA -0.02 0.25 0.75 -0.75 4.18 4.41 2nnzA5 ILE 52 HB -0.03 -0.08 -0.09 -0.04 1.89 1.64 2nnzA5 ILE 52 HG12 0.09 -0.07 -0.14 -0.04 1.49 1.33 2nnzA5 ILE 52 HG13 0.06 0.06 0.33 -0.04 1.21 1.61 2nnzA5 ILE 52 HG23 0.15 -0.02 -0.21 -0.04 0.93 0.80 2nnzA5 ILE 52 HD13 0.00 0.02 -0.25 -0.04 0.88 0.61 2nnzA5 TYR 53 H -0.37 0.30 0.20 -0.55 8.29 7.87 2nnzA5 TYR 53 HA -0.11 0.55 1.19 -0.75 4.56 5.43 2nnzA5 TYR 53 HB2 0.06 -0.03 -0.10 -0.04 3.06 2.96 2nnzA5 TYR 53 HB3 -0.03 -0.03 -0.16 -0.04 2.98 2.72 2nnzA5 TYR 53 HD2 -0.00 -0.01 -0.24 -0.04 7.15 6.86 2nnzA5 TYR 53 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 2nnzA5 PHE 54 H -0.23 0.34 0.26 -0.55 8.34 8.17 2nnzA5 PHE 54 HA 0.16 0.18 0.91 -0.75 4.62 5.11 2nnzA5 PHE 54 HB2 0.07 0.09 -0.15 -0.04 3.15 3.12 2nnzA5 PHE 54 HB3 0.10 -0.10 -0.24 -0.04 3.06 2.78 2nnzA5 PHE 54 HD2 0.18 0.04 -0.51 -0.04 7.28 6.95 2nnzA5 PHE 54 HE2 0.18 0.01 -0.15 -0.04 7.38 7.37 2nnzA5 PHE 54 HZ 0.12 -0.00 -0.11 -0.04 7.32 7.29 2nnzA5 THR 55 H 0.29 0.18 0.22 -0.55 8.28 8.42 2nnzA5 THR 55 HA 0.18 0.21 0.84 -0.75 4.39 4.87 2nnzA5 THR 55 HB 0.12 -0.00 0.06 -0.04 4.32 4.46 2nnzA5 THR 55 HG23 0.07 0.02 0.06 -0.04 1.22 1.33 2nnzA5 THR 56 H 0.17 0.19 0.26 -0.55 8.28 8.36 2nnzA5 THR 56 HA 0.14 0.30 0.93 -0.75 4.39 5.01 2nnzA5 THR 56 HB 0.15 0.01 0.13 -0.04 4.32 4.57 2nnzA5 THR 56 HG23 0.23 0.05 -0.03 -0.04 1.22 1.43 2nnzA5 GLN 57 H 0.10 0.03 0.07 -0.55 8.47 8.13 2nnzA5 GLN 57 HA 0.05 -0.00 0.30 -0.75 4.36 3.95 2nnzA5 GLN 57 HB2 0.04 0.21 0.32 -0.04 2.15 2.67 2nnzA5 GLN 57 HB3 0.03 -0.06 0.15 -0.04 2.02 2.10 2nnzA5 GLN 57 HG2 0.05 -0.17 -0.58 -0.04 2.40 1.66 2nnzA5 GLN 57 HG3 0.04 0.16 -0.20 -0.04 2.39 2.35 2nnzA5 GLN 57 HE21 0.02 0.08 -0.03 -0.04 6.97 7.00 2nnzA5 GLN 57 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.61 2nnzA5 VAL 58 H 0.09 -0.00 -0.51 -0.55 8.24 7.27 2nnzA5 VAL 58 HA 0.05 0.12 0.63 -0.75 4.13 4.17 2nnzA5 VAL 58 HB 0.07 0.12 -0.03 -0.04 2.12 2.24 2nnzA5 VAL 58 HG13 0.13 -0.03 0.04 -0.04 0.97 1.07 2nnzA5 VAL 58 HG23 0.04 -0.02 -0.21 -0.04 0.95 0.72 2nnzA5 ALA 59 H 0.04 0.23 0.13 -0.55 8.40 8.25 2nnzA5 ALA 59 HA 0.08 0.18 0.87 -0.75 4.34 4.71 2nnzA5 ALA 59 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 2nnzA5 VAL 60 H 0.15 0.31 -0.00 -0.55 8.24 8.15 2nnzA5 VAL 60 HA 0.05 0.18 0.93 -0.75 4.13 4.53 2nnzA5 VAL 60 HB -0.01 0.03 -0.10 -0.04 2.12 2.00 2nnzA5 VAL 60 HG13 0.08 0.01 0.04 -0.04 0.97 1.06 2nnzA5 VAL 60 HG23 -0.09 -0.01 -0.14 -0.04 0.95 0.67 2nnzA5 GLU 61 H 0.07 0.25 0.08 -0.55 8.60 8.46 2nnzA5 GLU 61 HA 0.23 0.19 1.00 -0.75 4.29 4.95 2nnzA5 GLU 61 HB2 0.06 -0.03 -0.06 -0.04 2.09 2.03 2nnzA5 GLU 61 HB3 0.06 0.01 -0.08 -0.04 1.99 1.93 2nnzA5 GLU 61 HG2 0.09 -0.01 0.05 -0.04 2.34 2.42 2nnzA5 GLU 61 HG3 0.09 0.08 -0.00 -0.04 2.34 2.47 2nnzA5 LYS 62 H 0.20 0.29 0.21 -0.55 8.42 8.57 2nnzA5 LYS 62 HA 0.07 0.13 0.57 -0.75 4.32 4.34 2nnzA5 LYS 62 HB2 0.06 0.11 -0.18 -0.04 1.87 1.82 2nnzA5 LYS 62 HB3 0.15 -0.02 -0.15 -0.04 1.79 1.74 2nnzA5 LYS 62 HG2 0.09 0.06 -0.26 -0.04 1.46 1.30 2nnzA5 LYS 62 HG3 0.05 -0.06 0.10 -0.04 1.46 1.52 2nnzA5 LYS 62 HD2 0.02 0.02 -0.03 -0.04 1.69 1.67 2nnzA5 LYS 62 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 2nnzA5 LYS 62 HE2 0.06 0.00 -0.14 -0.04 2.99 2.87 2nnzA5 LYS 62 HE3 0.03 0.05 -0.07 -0.04 2.99 2.96 2nnzA5 GLU 63 H 0.07 0.17 0.08 -0.55 8.60 8.37 2nnzA5 GLU 63 HA 0.07 0.15 0.80 -0.75 4.29 4.56 2nnzA5 GLU 63 HB2 0.04 0.01 0.24 -0.04 2.09 2.34 2nnzA5 GLU 63 HB3 0.04 0.04 0.07 -0.04 1.99 2.10 2nnzA5 GLU 63 HG2 0.03 0.04 0.01 -0.04 2.34 2.37 2nnzA5 GLU 63 HG3 0.04 -0.02 -0.12 -0.04 2.34 2.20 2nnzA5 GLU 64 H 0.12 0.37 0.12 -0.55 8.60 8.66 2nnzA5 GLU 64 HA 0.08 0.08 0.44 -0.75 4.29 4.14 2nnzA5 GLU 64 HB2 0.10 0.13 0.07 -0.04 2.09 2.35 2nnzA5 GLU 64 HB3 0.19 -0.09 -0.24 -0.04 1.99 1.80 2nnzA5 GLU 64 HG2 0.29 0.23 -0.03 -0.04 2.34 2.79 2nnzA5 GLU 64 HG3 0.14 -0.17 0.11 -0.04 2.34 2.38 2nnzA5 ASN 65 H 0.09 0.17 0.10 -0.55 8.53 8.34 2nnzA5 ASN 65 HA 0.06 0.06 0.39 -0.75 4.76 4.51 2nnzA5 ASN 65 HB2 0.21 0.15 -0.07 -0.04 2.88 3.14 2nnzA5 ASN 65 HB3 -0.03 -0.05 0.36 -0.04 2.79 3.03 2nnzA5 ASN 65 HD21 0.00 -0.07 0.00 -0.04 7.03 6.93 2nnzA5 ASN 65 HD22 0.01 0.08 -0.08 -0.04 7.74 7.71 2nnzA5 SER 66 H -0.02 0.41 0.28 -0.55 8.46 8.59 2nnzA5 SER 66 HA -0.04 -0.07 -0.12 -0.75 4.49 3.50 2nnzA5 SER 66 HB2 0.02 -0.04 -0.28 -0.04 3.95 3.61 2nnzA5 SER 66 HB3 0.01 0.00 0.03 -0.04 3.93 3.93 2nnzA5 LYS 67 H -0.07 0.38 -0.19 -0.55 8.42 7.98 2nnzA5 LYS 67 HA -0.04 0.22 0.90 -0.75 4.32 4.65 2nnzA5 LYS 67 HB2 -0.06 -0.08 0.12 -0.04 1.87 1.81 2nnzA5 LYS 67 HB3 -0.04 0.03 0.02 -0.04 1.79 1.77 2nnzA5 LYS 67 HG2 -0.05 -0.08 0.01 -0.04 1.46 1.30 2nnzA5 LYS 67 HG3 -0.08 0.04 0.19 -0.04 1.46 1.57 2nnzA5 LYS 67 HD2 -0.12 -0.04 -0.53 -0.04 1.69 0.95 2nnzA5 LYS 67 HD3 -0.11 0.14 -0.24 -0.04 1.68 1.43 2nnzA5 LYS 67 HE2 -0.08 -0.09 -0.29 -0.04 2.99 2.50 2nnzA5 LYS 67 HE3 -0.10 0.01 -0.72 -0.04 2.99 2.14 2nnzA5 ASP 68 H -0.06 0.12 0.16 -0.55 8.40 8.07 2nnzA5 ASP 68 HA -0.12 0.09 0.74 -0.75 4.63 4.59 2nnzA5 ASP 68 HB2 -0.08 0.09 0.14 -0.04 2.71 2.82 2nnzA5 ASP 68 HB3 -0.06 0.04 -0.23 -0.04 2.70 2.41 2nnzA5 VAL 69 H -0.09 0.03 0.11 -0.55 8.24 7.74 2nnzA5 VAL 69 HA -0.13 0.28 0.98 -0.75 4.13 4.50 2nnzA5 VAL 69 HB -0.07 0.01 -0.07 -0.04 2.12 1.95 2nnzA5 VAL 69 HG13 -0.05 -0.02 -0.01 -0.04 0.97 0.85 2nnzA5 VAL 69 HG23 -0.07 0.02 0.03 -0.04 0.95 0.89 2nnzA5 VAL 70 H -0.15 0.33 0.14 -0.55 8.24 8.01 2nnzA5 VAL 70 HA -0.09 0.07 0.55 -0.75 4.13 3.90 2nnzA5 VAL 70 HB -0.13 -0.00 -0.01 -0.04 2.12 1.93 2nnzA5 VAL 70 HG13 -0.15 -0.00 -0.33 -0.04 0.97 0.45 2nnzA5 VAL 70 HG23 -0.38 0.01 -0.32 -0.04 0.95 0.22 2nnzA5 GLU 71 H -0.07 0.11 0.11 -0.55 8.60 8.21 2nnzA5 GLU 71 HA -0.07 0.14 0.69 -0.75 4.29 4.29 2nnzA5 GLU 71 HB2 -0.04 0.04 0.00 -0.04 2.09 2.04 2nnzA5 GLU 71 HB3 -0.04 0.02 0.10 -0.04 1.99 2.03 2nnzA5 GLU 71 HG2 -0.04 0.04 -0.02 -0.04 2.34 2.28 2nnzA5 GLU 71 HG3 -0.04 -0.09 0.05 -0.04 2.34 2.22 2nnzA5 LEU 72 H -0.06 0.12 0.14 -0.55 8.37 8.01 2nnzA5 LEU 72 HA -0.11 0.02 0.32 -0.75 4.35 3.84 2nnzA5 LEU 72 HB2 -0.06 0.02 0.11 -0.04 1.64 1.66 2nnzA5 LEU 72 HB3 -0.06 -0.00 0.13 -0.04 1.64 1.67 2nnzA5 LEU 72 HG -0.17 0.05 -0.18 -0.04 1.64 1.30 2nnzA5 LEU 72 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.74 2nnzA5 LEU 72 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 2nnzA5 GLY 73 H -0.20 0.19 0.15 -0.55 8.43 8.02 2nnzA5 GLY 73 HA2 -0.37 -0.00 0.45 -0.51 4.01 3.58 2nnzA5 GLY 73 HA3 -0.14 0.19 0.92 -0.51 4.01 4.48 2nnzA5 ASP 74 H -0.07 0.39 -0.14 -0.55 8.40 8.03 2nnzA5 ASP 74 HA -0.00 -0.03 0.57 -0.75 4.63 4.42 2nnzA5 ASP 74 HB2 0.00 0.05 0.15 -0.04 2.71 2.88 2nnzA5 ASP 74 HB3 -0.03 -0.02 0.09 -0.04 2.70 2.71 2nnzA5 VAL 75 H 0.04 0.73 0.42 -0.55 8.24 8.89 2nnzA5 VAL 75 HA 0.21 0.19 0.86 -0.75 4.13 4.63 2nnzA5 VAL 75 HB 0.03 -0.02 -0.54 -0.04 2.12 1.55 2nnzA5 VAL 75 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.74 2nnzA5 VAL 75 HG23 0.02 -0.03 -0.37 -0.04 0.95 0.53 2nnzA5 ALA 76 H 0.17 0.43 0.16 -0.55 8.40 8.61 2nnzA5 ALA 76 HA 0.05 -0.56 0.94 -0.75 4.34 4.02 2nnzA5 ALA 76 HB3 0.13 0.00 -0.22 -0.04 1.41 1.28 2nnzA5 TYR 77 H -0.03 0.28 0.19 -0.55 8.29 8.18 2nnzA5 TYR 77 HA -0.06 0.07 0.86 -0.75 4.56 4.68 2nnzA5 TYR 77 HB2 -0.03 0.04 -0.05 -0.04 3.06 2.98 2nnzA5 TYR 77 HB3 -0.40 -0.08 0.04 -0.04 2.98 2.50 2nnzA5 TYR 77 HD2 -0.45 -0.10 -0.15 -0.04 7.15 6.41 2nnzA5 TYR 77 HE2 0.02 -0.04 -0.02 -0.04 6.85 6.77 2nnzA5 TRP 78 H -0.15 0.58 0.28 -0.55 7.97 8.13 2nnzA5 TRP 78 HA -0.36 -0.05 0.48 -0.75 4.62 3.94 2nnzA5 TRP 78 HB2 -0.27 0.07 0.06 -0.04 3.23 3.05 2nnzA5 TRP 78 HB3 -0.37 -0.18 0.03 -0.04 3.23 2.67 2nnzA5 TRP 78 HD1 -0.24 -0.13 0.01 -0.04 7.22 6.82 2nnzA5 TRP 78 HE1 -0.16 -0.12 -0.02 -0.04 10.20 9.86 2nnzA5 TRP 78 HE3 -0.41 -0.01 -0.13 -0.04 7.59 7.00 2nnzA5 TRP 78 HZ2 -0.19 -0.06 0.01 -0.04 7.44 7.16 2nnzA5 TRP 78 HZ3 -0.83 -0.02 -0.06 -0.04 7.13 6.18 2nnzA5 TRP 78 HH2 -0.33 -0.02 -0.01 -0.04 7.19 6.79 2nnzA5 ILE 79 H 0.07 0.20 0.32 -0.55 8.25 8.29 2nnzA5 ILE 79 HA -0.17 0.07 0.56 -0.75 4.18 3.88 2nnzA5 ILE 79 HB 0.01 0.36 0.41 -0.04 1.89 2.63 2nnzA5 ILE 79 HG12 0.11 -0.05 0.14 -0.04 1.49 1.65 2nnzA5 ILE 79 HG13 -0.02 -0.04 0.16 -0.04 1.21 1.26 2nnzA5 ILE 79 HG23 0.03 -0.03 0.00 -0.04 0.93 0.90 2nnzA5 ILE 79 HD13 0.14 -0.00 0.19 -0.04 0.88 1.16 2nnzA5 PRO 80 HA -0.25 0.06 0.42 -0.51 4.44 4.16 2nnzA5 PRO 80 HB2 -0.42 0.05 0.17 -0.04 2.28 2.04 2nnzA5 PRO 80 HB3 -0.18 0.03 0.11 -0.04 2.02 1.95 2nnzA5 PRO 80 HG2 -0.50 0.02 0.07 -0.04 2.03 1.58 2nnzA5 PRO 80 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2nnzA5 PRO 80 HD2 0.11 -0.02 0.18 -0.04 3.68 3.90 2nnzA5 PRO 80 HD3 -0.03 0.19 0.23 -0.04 3.65 4.00 2nnzA5 GLY 81 H -0.30 0.39 0.37 -0.55 8.43 8.34 2nnzA5 GLY 81 HA2 -0.33 0.01 0.26 -0.51 4.01 3.44 2nnzA5 GLY 81 HA3 -0.69 0.16 0.66 -0.51 4.01 3.63 2nnzA5 LYS 82 H -0.27 0.45 0.09 -0.55 8.42 8.14 2nnzA5 LYS 82 HA 0.14 0.11 0.40 -0.75 4.32 4.22 2nnzA5 LYS 82 HB2 0.07 0.07 0.22 -0.04 1.87 2.18 2nnzA5 LYS 82 HB3 0.23 -0.02 0.30 -0.04 1.79 2.25 2nnzA5 LYS 82 HG2 0.09 -0.18 -0.03 -0.04 1.46 1.30 2nnzA5 LYS 82 HG3 0.01 -0.03 -0.12 -0.04 1.46 1.27 2nnzA5 LYS 82 HD2 -0.06 0.23 -0.48 -0.04 1.69 1.34 2nnzA5 LYS 82 HD3 0.02 -0.00 -0.14 -0.04 1.68 1.51 2nnzA5 LYS 82 HE2 -0.01 -0.02 -0.12 -0.04 2.99 2.80 2nnzA5 LYS 82 HE3 -0.08 -0.03 -0.11 -0.04 2.99 2.73 2nnzA5 ALA 83 H -0.23 0.10 -0.45 -0.55 8.40 7.27 2nnzA5 ALA 83 HA 0.01 0.22 0.93 -0.75 4.34 4.74 2nnzA5 ALA 83 HB3 0.03 -0.01 -0.18 -0.04 1.41 1.21 2nnzA5 ILE 84 H -0.20 0.32 0.24 -0.55 8.25 8.07 2nnzA5 ILE 84 HA -0.04 -0.04 0.77 -0.75 4.18 4.12 2nnzA5 ILE 84 HB -0.53 0.02 0.07 -0.04 1.89 1.41 2nnzA5 ILE 84 HG12 0.18 -0.05 -0.08 -0.04 1.49 1.50 2nnzA5 ILE 84 HG13 -0.02 0.05 0.06 -0.04 1.21 1.26 2nnzA5 ILE 84 HG23 -0.06 0.01 -0.13 -0.04 0.93 0.71 2nnzA5 ILE 84 HD13 0.12 0.01 -0.06 -0.04 0.88 0.91 2nnzA5 CYS 85 H -0.16 0.42 0.31 -0.55 8.50 8.53 2nnzA5 CYS 85 HA -0.19 0.47 0.97 -0.75 4.58 5.07 2nnzA5 CYS 85 HB2 -0.31 -0.01 -0.02 -0.04 2.97 2.59 2nnzA5 CYS 85 HB3 -0.20 -0.04 -0.05 -0.04 2.97 2.63 2nnzA5 LEU 86 H -0.29 0.31 0.24 -0.55 8.37 8.08 2nnzA5 LEU 86 HA -0.51 0.08 0.65 -0.75 4.35 3.82 2nnzA5 LEU 86 HB2 -0.16 0.06 0.08 -0.04 1.64 1.57 2nnzA5 LEU 86 HB3 -0.07 0.03 -0.13 -0.04 1.64 1.43 2nnzA5 LEU 86 HG -0.09 0.00 -0.07 -0.04 1.64 1.45 2nnzA5 LEU 86 HD13 -0.13 0.01 -0.14 -0.04 0.93 0.63 2nnzA5 LEU 86 HD23 0.15 -0.02 -0.08 -0.04 0.89 0.89 2nnzA5 PHE 87 H -0.12 0.21 0.14 -0.55 8.34 8.02 2nnzA5 PHE 87 HA 0.04 0.21 0.80 -0.75 4.62 4.92 2nnzA5 PHE 87 HB2 -0.10 0.05 0.02 -0.04 3.15 3.07 2nnzA5 PHE 87 HB3 -0.06 0.00 -0.03 -0.04 3.06 2.93 2nnzA5 PHE 87 HD2 -0.08 0.19 -0.08 -0.04 7.28 7.27 2nnzA5 PHE 87 HE2 -0.16 -0.10 -0.14 -0.04 7.38 6.94 2nnzA5 PHE 87 HZ -0.18 -0.03 -0.14 -0.04 7.32 6.92 2nnzA5 PHE 88 H 0.23 0.28 0.06 -0.55 8.34 8.35 2nnzA5 PHE 88 HA 0.05 0.10 0.61 -0.75 4.62 4.62 2nnzA5 PHE 88 HB2 0.00 0.02 -0.14 -0.04 3.15 2.98 2nnzA5 PHE 88 HB3 0.01 0.01 0.18 -0.04 3.06 3.21 2nnzA5 PHE 88 HD2 -0.01 -0.00 -0.13 -0.04 7.28 7.09 2nnzA5 PHE 88 HE2 -0.02 0.05 -0.02 -0.04 7.38 7.35 2nnzA5 PHE 88 HZ -0.01 -0.07 0.03 -0.04 7.32 7.23 2nnzA5 GLY 89 H 0.11 0.18 0.12 -0.55 8.43 8.30 2nnzA5 GLY 89 HA2 0.05 0.01 0.23 -0.51 4.01 3.80 2nnzA5 GLY 89 HA3 0.09 0.12 0.72 -0.51 4.01 4.43 2nnzA5 LYS 90 H 0.05 0.07 0.09 -0.55 8.42 8.08 2nnzA5 LYS 90 HA 0.04 0.07 0.34 -0.75 4.32 4.02 2nnzA5 LYS 90 HB2 0.06 -0.04 0.19 -0.04 1.87 2.05 2nnzA5 LYS 90 HB3 0.04 -0.02 0.15 -0.04 1.79 1.91 2nnzA5 LYS 90 HG2 0.08 0.15 -0.36 -0.04 1.46 1.29 2nnzA5 LYS 90 HG3 0.02 -0.00 -0.06 -0.04 1.46 1.39 2nnzA5 LYS 90 HD2 0.04 -0.03 0.08 -0.04 1.69 1.73 2nnzA5 LYS 90 HD3 0.06 -0.02 -0.11 -0.04 1.68 1.58 2nnzA5 LYS 90 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 2nnzA5 LYS 90 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2nnzA5 THR 91 H 0.09 0.05 0.26 -0.55 8.28 8.14 2nnzA5 THR 91 HA 0.26 0.31 0.64 -0.75 4.39 4.86 2nnzA5 THR 91 HB 0.01 0.11 -0.01 -0.04 4.32 4.40 2nnzA5 THR 91 HG23 0.05 0.03 -0.01 -0.04 1.22 1.25 2nnzA5 PRO 92 HA 0.75 0.03 0.37 -0.51 4.44 5.08 2nnzA5 PRO 92 HB2 -0.03 0.06 -0.02 -0.04 2.28 2.25 2nnzA5 PRO 92 HB3 0.01 0.01 0.10 -0.04 2.02 2.11 2nnzA5 PRO 92 HG2 -0.42 0.13 0.06 -0.04 2.03 1.76 2nnzA5 PRO 92 HG3 -0.93 0.00 0.08 -0.04 2.03 1.14 2nnzA5 PRO 92 HD2 -0.09 0.31 0.20 -0.04 3.68 4.07 2nnzA5 PRO 92 HD3 -0.04 0.12 0.19 -0.04 3.65 3.88 2nnzA5 ILE 93 H 0.07 0.07 -0.77 -0.55 8.25 7.06 2nnzA5 ILE 93 HA 0.06 0.15 0.72 -0.75 4.18 4.36 2nnzA5 ILE 93 HB -0.00 0.02 0.04 -0.04 1.89 1.90 2nnzA5 ILE 93 HG12 0.02 -0.01 -0.11 -0.04 1.49 1.35 2nnzA5 ILE 93 HG13 0.06 0.25 -0.57 -0.04 1.21 0.90 2nnzA5 ILE 93 HG23 0.01 -0.00 -0.05 -0.04 0.93 0.85 2nnzA5 ILE 93 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.65 2nnzA5 SER 94 H 0.07 0.41 0.00 -0.55 8.46 8.40 2nnzA5 SER 94 HA 0.02 0.24 0.53 -0.75 4.49 4.53 2nnzA5 SER 94 HB2 0.02 -0.13 0.21 -0.04 3.95 4.02 2nnzA5 SER 94 HB3 0.04 -0.06 0.27 -0.04 3.93 4.13 2nnzA5 ASP 95 H 0.02 0.07 0.04 -0.55 8.40 7.98 2nnzA5 ASP 95 HA 0.01 -0.00 0.32 -0.75 4.63 4.20 2nnzA5 ASP 95 HB2 0.01 -0.02 -0.33 -0.04 2.71 2.32 2nnzA5 ASP 95 HB3 0.00 0.13 0.15 -0.04 2.70 2.94 2nnzA5 ASP 96 H 0.00 0.02 -0.06 -0.55 8.40 7.82 2nnzA5 ASP 96 HA -0.00 -0.04 0.28 -0.75 4.63 4.11 2nnzA5 ASP 96 HB2 -0.00 0.17 -0.37 -0.04 2.71 2.47 2nnzA5 ASP 96 HB3 -0.00 0.00 0.20 -0.04 2.70 2.85 2nnzA5 LYS 97 H -0.00 0.22 -0.95 -0.55 8.42 7.14 2nnzA5 LYS 97 HA -0.02 0.05 0.60 -0.75 4.32 4.19 2nnzA5 LYS 97 HB2 -0.02 0.21 -0.04 -0.04 1.87 1.98 2nnzA5 LYS 97 HB3 -0.03 -0.10 0.10 -0.04 1.79 1.71 2nnzA5 LYS 97 HG2 -0.01 0.19 -0.40 -0.04 1.46 1.19 2nnzA5 LYS 97 HG3 -0.02 -0.03 -0.06 -0.04 1.46 1.32 2nnzA5 LYS 97 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 2nnzA5 LYS 97 HD3 -0.03 -0.06 0.10 -0.04 1.68 1.65 2nnzA5 LYS 97 HE2 -0.02 0.27 0.28 -0.04 2.99 3.49 2nnzA5 LYS 97 HE3 -0.02 -0.05 0.08 -0.04 2.99 2.96 2nnzA5 ILE 98 H -0.04 0.18 0.13 -0.55 8.25 7.96 2nnzA5 ILE 98 HA -0.03 0.08 0.90 -0.75 4.18 4.38 2nnzA5 ILE 98 HB -0.09 0.01 0.05 -0.04 1.89 1.82 2nnzA5 ILE 98 HG12 -0.01 0.06 -0.40 -0.04 1.49 1.10 2nnzA5 ILE 98 HG13 -0.03 -0.10 -0.44 -0.04 1.21 0.60 2nnzA5 ILE 98 HG23 -0.10 0.04 -0.20 -0.04 0.93 0.62 2nnzA5 ILE 98 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.65 2nnzA5 ARG 99 H -0.05 0.09 -0.12 -0.55 8.46 7.83 2nnzA5 ARG 99 HA -0.14 0.29 0.89 -0.75 4.34 4.64 2nnzA5 ARG 99 HB2 -0.06 -0.11 0.05 -0.04 1.90 1.74 2nnzA5 ARG 99 HB3 -0.09 0.06 0.03 -0.04 1.80 1.77 2nnzA5 ARG 99 HG2 -0.06 0.05 -0.12 -0.04 1.67 1.50 2nnzA5 ARG 99 HG3 -0.05 -0.10 -0.65 -0.04 1.67 0.83 2nnzA5 ARG 99 HD2 -0.02 0.36 -0.04 -0.04 3.22 3.48 2nnzA5 ARG 99 HD3 -0.03 -0.09 -0.05 -0.04 3.22 3.00 2nnzA5 PRO 100 HA -0.18 0.06 0.38 -0.51 4.44 4.19 2nnzA5 PRO 100 HB2 -0.35 0.00 -0.17 -0.04 2.28 1.72 2nnzA5 PRO 100 HB3 -0.87 0.03 -0.07 -0.04 2.02 1.07 2nnzA5 PRO 100 HG2 -0.32 0.02 -0.10 -0.04 2.03 1.60 2nnzA5 PRO 100 HG3 -0.58 0.01 -0.22 -0.04 2.03 1.20 2nnzA5 PRO 100 HD2 -0.23 0.41 0.19 -0.04 3.68 4.02 2nnzA5 PRO 100 HD3 -0.33 0.08 -0.14 -0.04 3.65 3.22 2nnzA5 ALA 101 H -0.23 0.32 -0.11 -0.55 8.40 7.84 2nnzA5 ALA 101 HA -0.24 0.11 0.22 -0.75 4.34 3.69 2nnzA5 ALA 101 HB3 -0.43 -0.01 -0.13 -0.04 1.41 0.81 2nnzA5 SER 102 H 0.00 0.13 0.10 -0.55 8.46 8.14 2nnzA5 SER 102 HA -0.04 0.24 0.88 -0.75 4.49 4.81 2nnzA5 SER 102 HB2 0.02 0.03 -0.03 -0.04 3.95 3.93 2nnzA5 SER 102 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 2nnzA5 ALA 103 H 0.02 -0.04 -0.13 -0.55 8.40 7.70 2nnzA5 ALA 103 HA -0.01 0.21 0.10 -0.75 4.34 3.88 2nnzA5 ALA 103 HB3 0.03 0.04 0.00 -0.04 1.41 1.44 2nnzA5 VAL 104 H -0.07 0.84 0.06 -0.55 8.24 8.53 2nnzA5 VAL 104 HA -0.02 0.04 1.13 -0.75 4.13 4.52 2nnzA5 VAL 104 HB -0.09 0.13 -0.27 -0.04 2.12 1.84 2nnzA5 VAL 104 HG13 -0.26 -0.02 -0.31 -0.04 0.97 0.34 2nnzA5 VAL 104 HG23 -0.16 -0.01 -0.24 -0.04 0.95 0.50 2nnzA5 ASN 105 H -0.18 0.45 0.28 -0.55 8.53 8.54 2nnzA5 ASN 105 HA -0.18 0.01 0.58 -0.75 4.76 4.41 2nnzA5 ASN 105 HB2 -0.93 -0.01 0.04 -0.04 2.88 1.95 2nnzA5 ASN 105 HB3 -0.76 -0.00 0.01 -0.04 2.79 2.00 2nnzA5 ASN 105 HD21 -2.07 -0.02 -0.01 -0.04 7.03 4.90 2nnzA5 ASN 105 HD22 -0.05 0.06 0.08 -0.04 7.74 7.78 2nnzA5 VAL 106 H -0.08 0.15 0.11 -0.55 8.24 7.86 2nnzA5 VAL 106 HA -0.02 0.25 0.77 -0.75 4.13 4.38 2nnzA5 VAL 106 HB 0.04 -0.08 0.23 -0.04 2.12 2.27 2nnzA5 VAL 106 HG13 -0.01 0.08 0.06 -0.04 0.97 1.05 2nnzA5 VAL 106 HG23 0.01 0.00 0.10 -0.04 0.95 1.02 2nnzA5 ILE 107 H 0.01 0.25 0.30 -0.55 8.25 8.26 2nnzA5 ILE 107 HA 0.15 0.04 0.45 -0.75 4.18 4.07 2nnzA5 ILE 107 HB 0.04 -0.16 0.02 -0.04 1.89 1.74 2nnzA5 ILE 107 HG12 0.39 -0.04 -0.02 -0.04 1.49 1.79 2nnzA5 ILE 107 HG13 0.25 0.01 -0.07 -0.04 1.21 1.36 2nnzA5 ILE 107 HG23 0.06 0.03 -0.40 -0.04 0.93 0.58 2nnzA5 ILE 107 HD13 0.14 0.01 -0.01 -0.04 0.88 0.98 2nnzA5 GLY 108 H 0.01 0.10 -0.77 -0.55 8.43 7.23 2nnzA5 GLY 108 HA2 -0.21 -0.08 0.16 -0.51 4.01 3.38 2nnzA5 GLY 108 HA3 -0.14 0.59 0.86 -0.51 4.01 4.81 2nnzA5 ARG 109 H -0.09 0.20 0.18 -0.55 8.46 8.20 2nnzA5 ARG 109 HA 0.00 0.08 0.64 -0.75 4.34 4.31 2nnzA5 ARG 109 HB2 -0.00 -0.03 -0.14 -0.04 1.90 1.68 2nnzA5 ARG 109 HB3 -0.00 0.16 0.03 -0.04 1.80 1.94 2nnzA5 ARG 109 HG2 0.00 0.06 -0.01 -0.04 1.67 1.69 2nnzA5 ARG 109 HG3 -0.01 -0.18 -0.68 -0.04 1.67 0.76 2nnzA5 ARG 109 HD2 0.07 -0.03 -0.12 -0.04 3.22 3.10 2nnzA5 ARG 109 HD3 0.02 0.06 -0.12 -0.04 3.22 3.14 2nnzA5 ILE 110 H 0.00 0.46 0.17 -0.55 8.25 8.34 2nnzA5 ILE 110 HA 0.04 0.29 0.95 -0.75 4.18 4.71 2nnzA5 ILE 110 HB 0.08 0.05 0.15 -0.04 1.89 2.14 2nnzA5 ILE 110 HG12 0.11 -0.02 -0.10 -0.04 1.49 1.44 2nnzA5 ILE 110 HG13 0.05 -0.06 -0.21 -0.04 1.21 0.95 2nnzA5 ILE 110 HG23 0.11 -0.00 -0.25 -0.04 0.93 0.75 2nnzA5 ILE 110 HD13 0.11 0.04 -0.03 -0.04 0.88 0.95 2nnzA5 VAL 111 H 0.03 0.24 0.12 -0.55 8.24 8.09 2nnzA5 VAL 111 HA 0.03 0.07 0.34 -0.75 4.13 3.83 2nnzA5 VAL 111 HB 0.03 0.01 0.07 -0.04 2.12 2.19 2nnzA5 VAL 111 HG13 0.03 0.01 -0.01 -0.04 0.97 0.97 2nnzA5 VAL 111 HG23 0.03 0.01 0.04 -0.04 0.95 0.99 2nnzA5 ASN 112 H 0.04 0.07 0.02 -0.55 8.53 8.12 2nnzA5 ASN 112 HA 0.04 0.15 0.50 -0.75 4.76 4.70 2nnzA5 ASN 112 HB2 0.03 0.05 0.11 -0.04 2.88 3.02 2nnzA5 ASN 112 HB3 0.03 0.03 0.10 -0.04 2.79 2.91 2nnzA5 ASN 112 HD21 0.03 0.01 0.11 -0.04 7.03 7.14 2nnzA5 ASN 112 HD22 0.03 -0.09 0.10 -0.04 7.74 7.74 2nnzA5 SER 113 H 0.07 0.60 0.16 -0.55 8.46 8.74 2nnzA5 SER 113 HA 0.26 -0.01 0.45 -0.75 4.49 4.44 2nnzA5 SER 113 HB2 0.11 -0.06 0.23 -0.04 3.95 4.19 2nnzA5 SER 113 HB3 0.05 0.20 0.18 -0.04 3.93 4.33 2nnzA5 MET 114 H 0.08 0.69 0.12 -0.55 8.47 8.81 2nnzA5 MET 114 HA 0.07 0.15 0.68 -0.75 4.52 4.66 2nnzA5 MET 114 HB2 0.05 -0.04 -0.33 -0.04 2.15 1.79 2nnzA5 MET 114 HB3 0.02 0.02 0.07 -0.04 2.03 2.10 2nnzA5 MET 114 HG2 0.02 -0.01 0.14 -0.04 2.63 2.74 2nnzA5 MET 114 HG3 0.04 0.05 0.05 -0.04 2.56 2.66 2nnzA5 MET 114 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 2nnzA5 GLU 115 H -0.05 0.07 0.17 -0.55 8.60 8.25 2nnzA5 GLU 115 HA -0.07 0.29 0.94 -0.75 4.29 4.69 2nnzA5 GLU 115 HB2 -0.04 -0.00 0.17 -0.04 2.09 2.18 2nnzA5 GLU 115 HB3 -0.12 -0.09 0.11 -0.04 1.99 1.84 2nnzA5 GLU 115 HG2 -0.04 -0.13 0.25 -0.04 2.34 2.38 2nnzA5 GLU 115 HG3 -0.04 0.03 0.19 -0.04 2.34 2.47 2nnzA5 GLY 116 H -0.31 0.05 -0.06 -0.55 8.43 7.57 2nnzA5 GLY 116 HA2 -1.03 0.02 0.29 -0.51 4.01 2.78 2nnzA5 GLY 116 HA3 -0.30 0.11 0.28 -0.51 4.01 3.59 2nnzA5 LEU 117 H -0.53 -0.02 -0.54 -0.55 8.37 6.72 2nnzA5 LEU 117 HA -0.22 0.16 0.27 -0.75 4.35 3.80 2nnzA5 LEU 117 HB2 -0.26 0.01 -0.07 -0.04 1.64 1.28 2nnzA5 LEU 117 HB3 -0.29 -0.06 -0.09 -0.04 1.64 1.16 2nnzA5 LEU 117 HG -0.46 -0.00 -0.10 -0.04 1.64 1.03 2nnzA5 LEU 117 HD13 -0.73 -0.00 -0.21 -0.04 0.93 -0.05 2nnzA5 LEU 117 HD23 -0.38 0.01 -0.33 -0.04 0.89 0.14 2nnzA5 LYS 118 H -0.37 -0.04 -0.59 -0.55 8.42 6.88 2nnzA5 LYS 118 HA -0.07 0.11 0.20 -0.75 4.32 3.81 2nnzA5 LYS 118 HB2 0.02 -0.05 0.03 -0.04 1.87 1.83 2nnzA5 LYS 118 HB3 0.05 0.04 0.01 -0.04 1.79 1.85 2nnzA5 LYS 118 HG2 0.07 0.03 -0.03 -0.04 1.46 1.48 2nnzA5 LYS 118 HG3 -0.28 -0.15 -0.18 -0.04 1.46 0.81 2nnzA5 LYS 118 HD2 -0.05 -0.02 -0.05 -0.04 1.69 1.52 2nnzA5 LYS 118 HD3 -0.06 0.16 -0.38 -0.04 1.68 1.35 2nnzA5 LYS 118 HE2 0.01 -0.03 -0.16 -0.04 2.99 2.76 2nnzA5 LYS 118 HE3 0.06 0.01 -0.09 -0.04 2.99 2.93 2nnzA5 GLY 119 H -0.14 0.64 -0.63 -0.55 8.43 7.76 2nnzA5 GLY 119 HA2 -0.04 0.05 0.55 -0.51 4.01 4.07 2nnzA5 GLY 119 HA3 -0.06 -0.04 0.31 -0.51 4.01 3.71 2nnzA5 VAL 120 H -0.05 0.23 -0.70 -0.55 8.24 7.17 2nnzA5 VAL 120 HA 0.02 0.03 0.43 -0.75 4.13 3.85 2nnzA5 VAL 120 HB 0.18 -0.04 -0.07 -0.04 2.12 2.14 2nnzA5 VAL 120 HG13 -0.08 -0.03 -0.09 -0.04 0.97 0.72 2nnzA5 VAL 120 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.74 2nnzA5 ALA 121 H 0.06 0.04 0.06 -0.55 8.40 8.01 2nnzA5 ALA 121 HA 0.01 0.08 0.45 -0.75 4.34 4.13 2nnzA5 ALA 121 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 2nnzA5 ASP 122 H 0.01 0.09 0.11 -0.55 8.40 8.06 2nnzA5 ASP 122 HA 0.02 -0.04 0.37 -0.75 4.63 4.23 2nnzA5 ASP 122 HB2 0.01 -0.00 0.06 -0.04 2.71 2.73 2nnzA5 ASP 122 HB3 -0.00 0.01 0.13 -0.04 2.70 2.79 2nnzA5 GLY 123 H 0.03 0.03 0.17 -0.55 8.43 8.12 2nnzA5 GLY 123 HA2 0.01 0.24 0.52 -0.51 4.01 4.27 2nnzA5 GLY 123 HA3 0.01 0.03 0.50 -0.51 4.01 4.04 2nnzA5 GLU 124 H -0.02 0.31 0.23 -0.55 8.60 8.58 2nnzA5 GLU 124 HA -0.05 0.07 0.60 -0.75 4.29 4.15 2nnzA5 GLU 124 HB2 -0.08 -0.08 0.07 -0.04 2.09 1.95 2nnzA5 GLU 124 HB3 -0.01 0.12 -0.03 -0.04 1.99 2.02 2nnzA5 GLU 124 HG2 0.06 0.19 -0.34 -0.04 2.34 2.20 2nnzA5 GLU 124 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 2nnzA5 SER 125 H -0.11 0.09 0.18 -0.55 8.46 8.07 2nnzA5 SER 125 HA -0.17 0.09 0.48 -0.75 4.49 4.14 2nnzA5 SER 125 HB2 -0.11 -0.01 0.18 -0.04 3.95 3.98 2nnzA5 SER 125 HB3 -0.16 -0.02 0.00 -0.04 3.93 3.71 2nnzA5 VAL 126 H -0.26 0.23 0.34 -0.55 8.24 8.00 2nnzA5 VAL 126 HA -0.55 0.11 0.69 -0.75 4.13 3.63 2nnzA5 VAL 126 HB -0.62 0.01 -0.13 -0.04 2.12 1.35 2nnzA5 VAL 126 HG13 -0.81 0.01 -0.18 -0.04 0.97 -0.05 2nnzA5 VAL 126 HG23 -0.87 -0.00 -0.20 -0.04 0.95 -0.16 2nnzA5 VAL 127 H -0.20 0.32 0.15 -0.55 8.24 7.95 2nnzA5 VAL 127 HA -0.14 0.48 1.19 -0.75 4.13 4.91 2nnzA5 VAL 127 HB -0.05 0.04 -0.05 -0.04 2.12 2.02 2nnzA5 VAL 127 HG13 -0.09 0.01 -0.17 -0.04 0.97 0.68 2nnzA5 VAL 127 HG23 -0.05 -0.01 0.07 -0.04 0.95 0.92 2nnzA5 VAL 128 H -0.09 0.44 0.21 -0.55 8.24 8.25 2nnzA5 VAL 128 HA 0.05 0.10 0.74 -0.75 4.13 4.27 2nnzA5 VAL 128 HB 0.08 0.26 0.06 -0.04 2.12 2.48 2nnzA5 VAL 128 HG13 0.22 -0.02 -0.02 -0.04 0.97 1.10 2nnzA5 VAL 128 HG23 0.04 -0.02 -0.03 -0.04 0.95 0.90 2nnzA5 GLU 129 H 0.05 0.63 0.30 -0.55 8.60 9.03 2nnzA5 GLU 129 HA 0.03 0.07 0.61 -0.75 4.29 4.24 2nnzA5 GLU 129 HB2 0.02 0.04 -0.05 -0.04 2.09 2.06 2nnzA5 GLU 129 HB3 0.01 0.04 -0.12 -0.04 1.99 1.87 2nnzA5 GLU 129 HG2 0.03 0.05 -0.01 -0.04 2.34 2.36 2nnzA5 GLU 129 HG3 0.02 -0.03 -0.05 -0.04 2.34 2.24 2nnzA5 ARG 130 H 0.03 0.22 0.13 -0.55 8.46 8.29 2nnzA5 ARG 130 HA 0.04 -0.12 0.70 -0.75 4.34 4.20 2nnzA5 ARG 130 HB2 0.03 0.06 0.08 -0.04 1.90 2.03 2nnzA5 ARG 130 HB3 0.02 0.03 0.26 -0.04 1.80 2.07 2nnzA5 ARG 130 HG2 0.02 0.19 0.04 -0.04 1.67 1.88 2nnzA5 ARG 130 HG3 0.02 -0.02 -0.01 -0.04 1.67 1.61 2nnzA5 ARG 130 HD2 0.02 -0.01 0.14 -0.04 3.22 3.33 2nnzA5 ARG 130 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.09 2nnzA5 ALA 131 H 0.03 0.14 0.26 -0.55 8.40 8.28 2nnzA5 ALA 131 HA 0.02 0.01 0.15 -0.75 4.34 3.78 2nnzA5 ALA 131 HB3 0.02 0.04 -0.08 -0.04 1.41 1.35