============================================================================= 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 9.973 -3.397 0.548 -99.200 -91.000 TYR 24 0.840 -8.456 1.944 -9.611 -99.200 -91.000 TRP 27 1.040 -8.336 7.479 1.000 -99.200 -91.000 TRP6 27 1.020 -5.978 7.427 1.052 -99.200 -91.000 TRP 48 1.040 2.313 -9.354 11.476 -99.200 -91.000 TRP6 48 1.020 2.436 -8.930 13.793 -99.200 -91.000 TYR 53 0.840 3.942 -2.272 10.652 -99.200 -91.000 PHE 54 1.000 6.492 1.794 2.922 -99.200 -91.000 TYR 77 0.840 -3.502 5.831 4.131 -99.200 -91.000 TRP 78 1.040 -3.825 0.623 9.737 -99.200 -91.000 TRP6 78 1.020 -2.410 -0.675 11.107 -99.200 -91.000 PHE 87 1.000 -3.395 -5.366 2.730 -99.200 -91.000 PHE 88 1.000 0.558 -11.616 -3.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nnzA15 MET 1 H -0.00 0.00 0.14 -0.55 8.47 8.06 2nnzA15 MET 1 HA -0.00 -0.03 0.17 -0.75 4.52 3.91 2nnzA15 MET 1 HB2 -0.00 0.05 0.01 -0.04 2.15 2.16 2nnzA15 MET 1 HB3 -0.00 -0.27 0.09 -0.04 2.03 1.81 2nnzA15 MET 1 HG2 0.00 -0.02 0.07 -0.04 2.63 2.63 2nnzA15 MET 1 HG3 -0.00 0.06 0.05 -0.04 2.56 2.63 2nnzA15 MET 1 HE3 -0.00 -0.02 0.05 -0.04 2.10 2.09 2nnzA15 GLY 2 H -0.00 -0.01 0.10 -0.55 8.43 7.98 2nnzA15 GLY 2 HA2 -0.01 0.13 0.42 -0.51 4.01 4.04 2nnzA15 GLY 2 HA3 -0.00 0.12 0.36 -0.51 4.01 3.97 2nnzA15 GLU 3 H -0.00 -0.06 0.12 -0.55 8.60 8.11 2nnzA15 GLU 3 HA -0.00 0.26 0.79 -0.75 4.29 4.58 2nnzA15 GLU 3 HB2 0.01 -0.08 0.03 -0.04 2.09 2.01 2nnzA15 GLU 3 HB3 0.01 0.02 -0.13 -0.04 1.99 1.85 2nnzA15 GLU 3 HG2 0.00 0.21 -0.47 -0.04 2.34 2.04 2nnzA15 GLU 3 HG3 0.01 0.01 -0.12 -0.04 2.34 2.19 2nnzA15 ARG 4 H 0.00 0.06 0.12 -0.55 8.46 8.09 2nnzA15 ARG 4 HA 0.00 0.08 0.41 -0.75 4.34 4.07 2nnzA15 ARG 4 HB2 0.01 0.12 0.04 -0.04 1.90 2.03 2nnzA15 ARG 4 HB3 0.00 0.06 0.05 -0.04 1.80 1.88 2nnzA15 ARG 4 HG2 0.00 0.07 -0.07 -0.04 1.67 1.63 2nnzA15 ARG 4 HG3 -0.00 0.03 0.00 -0.04 1.67 1.67 2nnzA15 ARG 4 HD2 -0.00 0.11 -0.16 -0.04 3.22 3.13 2nnzA15 ARG 4 HD3 0.00 -0.41 -0.19 -0.04 3.22 2.58 2nnzA15 GLY 5 H 0.02 0.40 0.44 -0.55 8.43 8.74 2nnzA15 GLY 5 HA2 0.02 0.15 0.42 -0.51 4.01 4.09 2nnzA15 GLY 5 HA3 0.02 0.05 0.35 -0.51 4.01 3.91 2nnzA15 VAL 6 H 0.04 0.44 0.10 -0.55 8.24 8.27 2nnzA15 VAL 6 HA 0.17 0.07 1.00 -0.75 4.13 4.61 2nnzA15 VAL 6 HB -0.01 0.11 0.31 -0.04 2.12 2.49 2nnzA15 VAL 6 HG13 -0.10 -0.02 0.15 -0.04 0.97 0.97 2nnzA15 VAL 6 HG23 0.03 -0.07 0.08 -0.04 0.95 0.94 2nnzA15 GLU 7 H 0.11 0.22 -0.34 -0.55 8.60 8.04 2nnzA15 GLU 7 HA 0.19 0.08 0.39 -0.75 4.29 4.20 2nnzA15 GLU 7 HB2 0.06 -0.00 0.19 -0.04 2.09 2.30 2nnzA15 GLU 7 HB3 0.08 0.12 0.16 -0.04 1.99 2.31 2nnzA15 GLU 7 HG2 0.04 0.02 -0.15 -0.04 2.34 2.21 2nnzA15 GLU 7 HG3 0.05 -0.09 -0.70 -0.04 2.34 1.56 2nnzA15 MET 8 H 0.09 0.31 0.18 -0.55 8.47 8.51 2nnzA15 MET 8 HA 0.04 0.19 0.95 -0.75 4.52 4.94 2nnzA15 MET 8 HB2 0.03 -0.05 0.03 -0.04 2.15 2.12 2nnzA15 MET 8 HB3 0.03 -0.00 0.08 -0.04 2.03 2.09 2nnzA15 MET 8 HG2 0.01 0.01 -0.09 -0.04 2.63 2.52 2nnzA15 MET 8 HG3 0.02 0.07 0.01 -0.04 2.56 2.62 2nnzA15 MET 8 HE3 -0.00 0.01 -0.04 -0.04 2.10 2.03 2nnzA15 ARG 9 H 0.03 0.22 0.17 -0.55 8.46 8.32 2nnzA15 ARG 9 HA 0.01 0.20 1.13 -0.75 4.34 4.92 2nnzA15 ARG 9 HB2 0.02 0.14 -0.06 -0.04 1.90 1.96 2nnzA15 ARG 9 HB3 0.03 -0.09 -0.06 -0.04 1.80 1.63 2nnzA15 ARG 9 HG2 0.03 -0.04 -0.04 -0.04 1.67 1.58 2nnzA15 ARG 9 HG3 0.02 -0.03 0.01 -0.04 1.67 1.64 2nnzA15 ARG 9 HD2 0.02 -0.09 -0.45 -0.04 3.22 2.67 2nnzA15 ARG 9 HD3 0.02 0.14 -0.15 -0.04 3.22 3.19 2nnzA15 LEU 10 H 0.03 0.61 0.34 -0.55 8.37 8.79 2nnzA15 LEU 10 HA 0.03 0.08 0.99 -0.75 4.35 4.69 2nnzA15 LEU 10 HB2 0.06 0.08 -0.14 -0.04 1.64 1.60 2nnzA15 LEU 10 HB3 0.05 0.01 -0.07 -0.04 1.64 1.59 2nnzA15 LEU 10 HG 0.04 0.08 -0.04 -0.04 1.64 1.67 2nnzA15 LEU 10 HD13 0.08 0.01 -0.16 -0.04 0.93 0.82 2nnzA15 LEU 10 HD23 0.03 0.03 -0.38 -0.04 0.89 0.53 2nnzA15 ARG 11 H 0.04 0.49 0.36 -0.55 8.46 8.80 2nnzA15 ARG 11 HA 0.04 0.12 1.08 -0.75 4.34 4.82 2nnzA15 ARG 11 HB2 0.03 -0.18 0.27 -0.04 1.90 1.98 2nnzA15 ARG 11 HB3 0.03 0.02 0.09 -0.04 1.80 1.90 2nnzA15 ARG 11 HG2 0.03 -0.02 0.03 -0.04 1.67 1.66 2nnzA15 ARG 11 HG3 0.02 -0.03 0.01 -0.04 1.67 1.63 2nnzA15 ARG 11 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 2nnzA15 ARG 11 HD3 0.03 0.01 -0.05 -0.04 3.22 3.17 2nnzA15 ILE 12 H 0.06 0.36 0.22 -0.55 8.25 8.33 2nnzA15 ILE 12 HA 0.10 0.17 0.86 -0.75 4.18 4.56 2nnzA15 ILE 12 HB 0.11 -0.02 -0.07 -0.04 1.89 1.87 2nnzA15 ILE 12 HG12 0.29 0.01 -0.06 -0.04 1.49 1.69 2nnzA15 ILE 12 HG13 0.17 0.16 -0.11 -0.04 1.21 1.39 2nnzA15 ILE 12 HG23 0.22 -0.00 -0.17 -0.04 0.93 0.94 2nnzA15 ILE 12 HD13 0.25 -0.02 -0.17 -0.04 0.88 0.90 2nnzA15 ARG 13 H 0.07 0.32 0.17 -0.55 8.46 8.47 2nnzA15 ARG 13 HA 0.12 0.10 1.01 -0.75 4.34 4.82 2nnzA15 ARG 13 HB2 0.04 0.04 0.06 -0.04 1.90 1.99 2nnzA15 ARG 13 HB3 0.04 -0.04 0.06 -0.04 1.80 1.82 2nnzA15 ARG 13 HG2 0.01 0.13 0.13 -0.04 1.67 1.90 2nnzA15 ARG 13 HG3 -0.02 -0.07 -0.07 -0.04 1.67 1.46 2nnzA15 ARG 13 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2nnzA15 ARG 13 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.16 2nnzA15 PHE 14 H 0.17 0.59 0.42 -0.55 8.34 8.97 2nnzA15 PHE 14 HA -0.04 0.19 0.86 -0.75 4.62 4.88 2nnzA15 PHE 14 HB2 -0.02 0.10 -0.01 -0.04 3.15 3.18 2nnzA15 PHE 14 HB3 -0.02 -0.21 -0.04 -0.04 3.06 2.75 2nnzA15 PHE 14 HD2 -0.02 -0.06 -0.42 -0.04 7.28 6.74 2nnzA15 PHE 14 HE2 0.03 -0.04 -0.12 -0.04 7.38 7.21 2nnzA15 PHE 14 HZ 0.14 -0.05 -0.14 -0.04 7.32 7.23 2nnzA15 GLU 15 H -0.11 0.30 0.08 -0.55 8.60 8.32 2nnzA15 GLU 15 HA -0.01 0.06 0.33 -0.75 4.29 3.91 2nnzA15 GLU 15 HB2 -0.05 -0.01 0.12 -0.04 2.09 2.11 2nnzA15 GLU 15 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.96 2nnzA15 GLU 15 HG2 -0.06 -0.03 0.06 -0.04 2.34 2.27 2nnzA15 GLU 15 HG3 -0.03 0.03 0.06 -0.04 2.34 2.35 2nnzA15 SER 16 H 0.12 0.00 -0.62 -0.55 8.46 7.42 2nnzA15 SER 16 HA 0.03 0.22 0.87 -0.75 4.49 4.86 2nnzA15 SER 16 HB2 0.04 -0.05 -0.09 -0.04 3.95 3.81 2nnzA15 SER 16 HB3 0.05 -0.00 0.05 -0.04 3.93 3.99 2nnzA15 ALA 17 H 0.10 0.79 -0.05 -0.55 8.40 8.70 2nnzA15 ALA 17 HA 0.00 0.05 0.42 -0.75 4.34 4.05 2nnzA15 ALA 17 HB3 -0.05 0.02 -0.18 -0.04 1.41 1.15 2nnzA15 GLU 18 H -0.02 0.20 0.18 -0.55 8.60 8.41 2nnzA15 GLU 18 HA 0.04 0.14 1.02 -0.75 4.29 4.74 2nnzA15 GLU 18 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 2nnzA15 GLU 18 HB3 0.02 0.02 -0.06 -0.04 1.99 1.93 2nnzA15 GLU 18 HG2 -0.01 -0.07 0.11 -0.04 2.34 2.33 2nnzA15 GLU 18 HG3 -0.01 0.05 -0.07 -0.04 2.34 2.27 2nnzA15 CYS 19 H 0.02 0.38 0.26 -0.55 8.50 8.61 2nnzA15 CYS 19 HA -0.02 0.26 0.62 -0.75 4.58 4.69 2nnzA15 CYS 19 HB2 -0.04 0.03 -0.09 -0.04 2.97 2.82 2nnzA15 CYS 19 HB3 -0.08 -0.01 0.18 -0.04 2.97 3.02 2nnzA15 GLU 20 H 0.01 0.31 0.18 -0.55 8.60 8.54 2nnzA15 GLU 20 HA 0.03 0.18 1.07 -0.75 4.29 4.82 2nnzA15 GLU 20 HB2 0.02 -0.03 0.01 -0.04 2.09 2.04 2nnzA15 GLU 20 HB3 0.02 0.04 0.11 -0.04 1.99 2.12 2nnzA15 GLU 20 HG2 0.02 -0.01 -0.30 -0.04 2.34 2.00 2nnzA15 GLU 20 HG3 0.01 0.12 -0.11 -0.04 2.34 2.33 2nnzA15 VAL 21 H 0.03 0.50 0.30 -0.55 8.24 8.53 2nnzA15 VAL 21 HA 0.01 0.23 0.87 -0.75 4.13 4.49 2nnzA15 VAL 21 HB 0.02 -0.03 -0.20 -0.04 2.12 1.87 2nnzA15 VAL 21 HG13 0.04 0.02 -0.40 -0.04 0.97 0.59 2nnzA15 VAL 21 HG23 0.02 0.04 -0.19 -0.04 0.95 0.77 2nnzA15 GLU 22 H -0.04 0.33 0.33 -0.55 8.60 8.68 2nnzA15 GLU 22 HA -0.03 0.12 0.86 -0.75 4.29 4.49 2nnzA15 GLU 22 HB2 -0.09 -0.02 0.12 -0.04 2.09 2.05 2nnzA15 GLU 22 HB3 -0.17 -0.02 0.05 -0.04 1.99 1.80 2nnzA15 GLU 22 HG2 0.05 0.02 -0.12 -0.04 2.34 2.24 2nnzA15 GLU 22 HG3 0.01 -0.00 -0.13 -0.04 2.34 2.17 2nnzA15 LEU 23 H -0.13 0.16 0.14 -0.55 8.37 7.99 2nnzA15 LEU 23 HA -0.21 0.14 0.54 -0.75 4.35 4.06 2nnzA15 LEU 23 HB2 0.02 0.21 -0.02 -0.04 1.64 1.81 2nnzA15 LEU 23 HB3 0.01 0.25 0.06 -0.04 1.64 1.92 2nnzA15 LEU 23 HG 0.07 -0.10 -0.44 -0.04 1.64 1.14 2nnzA15 LEU 23 HD13 0.21 0.02 0.00 -0.04 0.93 1.13 2nnzA15 LEU 23 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.77 2nnzA15 TYR 24 H 0.00 0.27 0.11 -0.55 8.29 8.12 2nnzA15 TYR 24 HA 0.05 0.17 1.02 -0.75 4.56 5.05 2nnzA15 TYR 24 HB2 0.08 0.04 0.09 -0.04 3.06 3.22 2nnzA15 TYR 24 HB3 0.05 -0.02 0.11 -0.04 2.98 3.08 2nnzA15 TYR 24 HD2 0.04 0.05 -0.11 -0.04 7.15 7.10 2nnzA15 TYR 24 HE2 0.03 0.04 -0.10 -0.04 6.85 6.78 2nnzA15 GLU 25 H 0.16 0.21 0.12 -0.55 8.60 8.55 2nnzA15 GLU 25 HA 0.06 0.04 0.28 -0.75 4.29 3.92 2nnzA15 GLU 25 HB2 0.05 0.03 0.00 -0.04 2.09 2.14 2nnzA15 GLU 25 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 2nnzA15 GLU 25 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 2nnzA15 GLU 25 HG3 0.06 0.14 -0.21 -0.04 2.34 2.28 2nnzA15 GLU 26 H 0.19 0.00 -0.71 -0.55 8.60 7.53 2nnzA15 GLU 26 HA 0.11 0.06 0.24 -0.75 4.29 3.95 2nnzA15 GLU 26 HB2 0.12 0.04 0.06 -0.04 2.09 2.27 2nnzA15 GLU 26 HB3 0.15 -0.04 0.05 -0.04 1.99 2.11 2nnzA15 GLU 26 HG2 0.24 0.02 -0.01 -0.04 2.34 2.55 2nnzA15 GLU 26 HG3 0.18 0.00 -0.21 -0.04 2.34 2.26 2nnzA15 TRP 27 H 0.31 0.18 -0.60 -0.55 7.97 7.32 2nnzA15 TRP 27 HA 0.05 0.06 0.55 -0.75 4.62 4.52 2nnzA15 TRP 27 HB2 0.06 -0.03 -0.03 -0.04 3.23 3.18 2nnzA15 TRP 27 HB3 0.03 0.00 0.04 -0.04 3.23 3.26 2nnzA15 TRP 27 HD1 0.05 0.03 -0.09 -0.04 7.22 7.18 2nnzA15 TRP 27 HE1 0.09 0.02 -0.06 -0.04 10.20 10.21 2nnzA15 TRP 27 HE3 -0.04 0.03 -0.11 -0.04 7.59 7.43 2nnzA15 TRP 27 HZ2 -0.08 0.08 -0.05 -0.04 7.44 7.35 2nnzA15 TRP 27 HZ3 -0.32 0.04 -0.12 -0.04 7.13 6.69 2nnzA15 TRP 27 HH2 -1.35 0.07 -0.10 -0.04 7.19 5.77 2nnzA15 ALA 28 H 0.01 0.00 -0.12 -0.55 8.40 7.75 2nnzA15 ALA 28 HA -0.05 0.17 0.34 -0.75 4.34 4.05 2nnzA15 ALA 28 HB3 -0.23 -0.01 0.06 -0.04 1.41 1.19 2nnzA15 PRO 29 HA -0.11 0.07 0.34 -0.51 4.44 4.23 2nnzA15 PRO 29 HB2 -0.07 0.09 -0.07 -0.04 2.28 2.19 2nnzA15 PRO 29 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 2nnzA15 PRO 29 HG2 -0.05 0.06 0.06 -0.04 2.03 2.06 2nnzA15 PRO 29 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 2nnzA15 PRO 29 HD2 -0.05 0.16 0.20 -0.04 3.68 3.96 2nnzA15 PRO 29 HD3 -0.02 0.16 0.17 -0.04 3.65 3.92 2nnzA15 GLU 30 H -0.15 0.09 -0.42 -0.55 8.60 7.57 2nnzA15 GLU 30 HA -0.12 0.11 0.36 -0.75 4.29 3.89 2nnzA15 GLU 30 HB2 -0.14 -0.04 0.03 -0.04 2.09 1.90 2nnzA15 GLU 30 HB3 -0.12 0.07 -0.09 -0.04 1.99 1.80 2nnzA15 GLU 30 HG2 -0.07 -0.03 -0.02 -0.04 2.34 2.18 2nnzA15 GLU 30 HG3 -0.06 0.03 -0.01 -0.04 2.34 2.26 2nnzA15 THR 31 H -0.45 0.16 -0.17 -0.55 8.28 7.27 2nnzA15 THR 31 HA -0.38 0.08 0.37 -0.75 4.39 3.70 2nnzA15 THR 31 HB -2.45 0.01 -0.13 -0.04 4.32 1.71 2nnzA15 THR 31 HG23 -0.19 0.02 -0.11 -0.04 1.22 0.90 2nnzA15 VAL 32 H -0.56 0.44 -0.20 -0.55 8.24 7.38 2nnzA15 VAL 32 HA -0.26 0.00 0.26 -0.75 4.13 3.38 2nnzA15 VAL 32 HB -0.15 0.20 0.02 -0.04 2.12 2.15 2nnzA15 VAL 32 HG13 -0.04 -0.00 -0.09 -0.04 0.97 0.79 2nnzA15 VAL 32 HG23 -0.15 -0.01 -0.18 -0.04 0.95 0.57 2nnzA15 ARG 33 H -0.19 0.33 -0.71 -0.55 8.46 7.34 2nnzA15 ARG 33 HA -0.07 0.00 0.34 -0.75 4.34 3.86 2nnzA15 ARG 33 HB2 -0.10 0.05 0.13 -0.04 1.90 1.94 2nnzA15 ARG 33 HB3 -0.09 0.08 0.06 -0.04 1.80 1.81 2nnzA15 ARG 33 HG2 -0.05 -0.01 -0.01 -0.04 1.67 1.56 2nnzA15 ARG 33 HG3 -0.05 -0.03 0.02 -0.04 1.67 1.57 2nnzA15 ARG 33 HD2 -0.05 -0.02 0.00 -0.04 3.22 3.11 2nnzA15 ARG 33 HD3 -0.05 0.01 -0.05 -0.04 3.22 3.09 2nnzA15 ALA 34 H -0.15 0.50 -0.15 -0.55 8.40 8.05 2nnzA15 ALA 34 HA -0.04 0.06 0.40 -0.75 4.34 4.00 2nnzA15 ALA 34 HB3 -0.07 0.05 0.02 -0.04 1.41 1.37 2nnzA15 ILE 35 H -0.09 0.26 -0.19 -0.55 8.25 7.68 2nnzA15 ILE 35 HA 0.03 0.07 0.30 -0.75 4.18 3.83 2nnzA15 ILE 35 HB 0.01 0.05 -0.07 -0.04 1.89 1.84 2nnzA15 ILE 35 HG12 -0.12 0.10 0.08 -0.04 1.49 1.52 2nnzA15 ILE 35 HG13 0.04 -0.05 -0.05 -0.04 1.21 1.11 2nnzA15 ILE 35 HG23 0.08 0.00 -0.07 -0.04 0.93 0.90 2nnzA15 ILE 35 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.75 2nnzA15 ALA 36 H -0.03 0.47 -0.20 -0.55 8.40 8.10 2nnzA15 ALA 36 HA 0.01 0.00 0.30 -0.75 4.34 3.90 2nnzA15 ALA 36 HB3 -0.01 0.02 0.03 -0.04 1.41 1.40 2nnzA15 ASP 37 H -0.01 0.26 -0.58 -0.55 8.40 7.52 2nnzA15 ASP 37 HA -0.00 -0.01 0.50 -0.75 4.63 4.37 2nnzA15 ASP 37 HB2 -0.02 0.14 0.16 -0.04 2.71 2.94 2nnzA15 ASP 37 HB3 -0.00 0.07 0.08 -0.04 2.70 2.80 2nnzA15 ALA 38 H 0.02 0.39 -0.40 -0.55 8.40 7.86 2nnzA15 ALA 38 HA 0.03 0.09 0.67 -0.75 4.34 4.38 2nnzA15 ALA 38 HB3 0.06 -0.02 0.14 -0.04 1.41 1.55 2nnzA15 LEU 39 H 0.02 0.22 -0.57 -0.55 8.37 7.49 2nnzA15 LEU 39 HA 0.03 -0.12 0.32 -0.75 4.35 3.83 2nnzA15 LEU 39 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 2nnzA15 LEU 39 HB3 0.01 -0.08 0.26 -0.04 1.64 1.79 2nnzA15 LEU 39 HG 0.01 0.21 0.13 -0.04 1.64 1.94 2nnzA15 LEU 39 HD13 0.01 -0.04 0.11 -0.04 0.93 0.96 2nnzA15 LEU 39 HD23 0.02 -0.13 0.05 -0.04 0.89 0.79 2nnzA15 PRO 40 HA -0.00 0.05 0.34 -0.51 4.44 4.32 2nnzA15 PRO 40 HB2 -0.00 -0.01 0.14 -0.04 2.28 2.36 2nnzA15 PRO 40 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.98 2nnzA15 PRO 40 HG2 0.00 0.01 0.09 -0.04 2.03 2.08 2nnzA15 PRO 40 HG3 0.00 0.01 0.06 -0.04 2.03 2.07 2nnzA15 PRO 40 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 2nnzA15 PRO 40 HD3 0.01 -0.11 0.28 -0.04 3.65 3.80 2nnzA15 ILE 41 H -0.02 0.29 0.32 -0.55 8.25 8.29 2nnzA15 ILE 41 HA -0.01 0.01 0.74 -0.75 4.18 4.16 2nnzA15 ILE 41 HB 0.02 0.08 0.09 -0.04 1.89 2.04 2nnzA15 ILE 41 HG12 0.00 -0.11 0.11 -0.04 1.49 1.45 2nnzA15 ILE 41 HG13 0.01 0.31 -0.62 -0.04 1.21 0.87 2nnzA15 ILE 41 HG23 0.01 -0.00 0.01 -0.04 0.93 0.90 2nnzA15 ILE 41 HD13 0.02 -0.04 0.01 -0.04 0.88 0.83 2nnzA15 LYS 42 H -0.03 0.12 0.20 -0.55 8.42 8.16 2nnzA15 LYS 42 HA -0.10 0.17 0.87 -0.75 4.32 4.50 2nnzA15 LYS 42 HB2 -0.04 -0.02 0.19 -0.04 1.87 1.96 2nnzA15 LYS 42 HB3 -0.06 -0.01 -0.00 -0.04 1.79 1.68 2nnzA15 LYS 42 HG2 -0.07 -0.04 0.03 -0.04 1.46 1.34 2nnzA15 LYS 42 HG3 -0.07 0.02 -0.01 -0.04 1.46 1.35 2nnzA15 LYS 42 HD2 -0.04 0.00 -0.03 -0.04 1.69 1.58 2nnzA15 LYS 42 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 2nnzA15 LYS 42 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 2nnzA15 LYS 42 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 2nnzA15 SER 43 H -0.19 0.71 0.53 -0.55 8.46 8.96 2nnzA15 SER 43 HA -0.06 0.11 0.80 -0.75 4.49 4.59 2nnzA15 SER 43 HB2 -0.01 0.28 0.07 -0.04 3.95 4.25 2nnzA15 SER 43 HB3 -0.17 0.00 -0.24 -0.04 3.93 3.48 2nnzA15 THR 44 H -0.01 0.21 0.18 -0.55 8.28 8.11 2nnzA15 THR 44 HA -0.12 0.09 0.87 -0.75 4.39 4.48 2nnzA15 THR 44 HB 0.01 0.01 0.03 -0.04 4.32 4.33 2nnzA15 THR 44 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.09 2nnzA15 ALA 45 H -0.11 0.31 0.08 -0.55 8.40 8.14 2nnzA15 ALA 45 HA 0.19 0.10 0.55 -0.75 4.34 4.42 2nnzA15 ALA 45 HB3 0.20 0.12 -0.01 -0.04 1.41 1.68 2nnzA15 ASN 46 H -0.05 0.38 0.18 -0.55 8.53 8.50 2nnzA15 ASN 46 HA -0.04 0.07 0.86 -0.75 4.76 4.89 2nnzA15 ASN 46 HB2 -0.70 0.29 0.28 -0.04 2.88 2.71 2nnzA15 ASN 46 HB3 -0.45 0.01 0.00 -0.04 2.79 2.32 2nnzA15 ASN 46 HD21 0.04 0.04 0.04 -0.04 7.03 7.11 2nnzA15 ASN 46 HD22 0.10 -0.04 0.00 -0.04 7.74 7.76 2nnzA15 ARG 47 H 0.03 0.09 0.18 -0.55 8.46 8.21 2nnzA15 ARG 47 HA 0.07 0.20 0.71 -0.75 4.34 4.57 2nnzA15 ARG 47 HB2 0.04 -0.15 0.17 -0.04 1.90 1.93 2nnzA15 ARG 47 HB3 0.04 0.04 -0.12 -0.04 1.80 1.72 2nnzA15 ARG 47 HG2 0.08 0.02 -0.25 -0.04 1.67 1.47 2nnzA15 ARG 47 HG3 0.05 0.06 -0.37 -0.04 1.67 1.37 2nnzA15 ARG 47 HD2 0.04 0.05 -0.55 -0.04 3.22 2.72 2nnzA15 ARG 47 HD3 0.03 -0.07 -0.28 -0.04 3.22 2.86 2nnzA15 TRP 48 H 0.19 0.39 0.16 -0.55 7.97 8.16 2nnzA15 TRP 48 HA 0.04 0.03 0.58 -0.75 4.62 4.52 2nnzA15 TRP 48 HB2 0.11 0.04 -0.20 -0.04 3.23 3.14 2nnzA15 TRP 48 HB3 0.10 0.26 -0.03 -0.04 3.23 3.52 2nnzA15 TRP 48 HD1 0.05 0.02 -0.44 -0.04 7.22 6.81 2nnzA15 TRP 48 HE1 0.03 -0.03 -0.29 -0.04 10.20 9.87 2nnzA15 TRP 48 HE3 0.15 0.06 0.00 -0.04 7.59 7.76 2nnzA15 TRP 48 HZ2 0.04 0.03 0.06 -0.04 7.44 7.53 2nnzA15 TRP 48 HZ3 0.09 -0.00 0.01 -0.04 7.13 7.19 2nnzA15 TRP 48 HH2 0.05 0.00 0.03 -0.04 7.19 7.23 2nnzA15 GLY 49 H -0.69 0.14 0.06 -0.55 8.43 7.40 2nnzA15 GLY 49 HA2 -0.02 0.05 0.31 -0.51 4.01 3.83 2nnzA15 GLY 49 HA3 -0.03 0.02 0.32 -0.51 4.01 3.81 2nnzA15 ASP 50 H 0.08 0.16 0.18 -0.55 8.40 8.28 2nnzA15 ASP 50 HA 0.08 0.05 0.41 -0.75 4.63 4.42 2nnzA15 ASP 50 HB2 0.10 -0.07 -0.16 -0.04 2.71 2.54 2nnzA15 ASP 50 HB3 0.15 0.47 0.31 -0.04 2.70 3.59 2nnzA15 GLU 51 H 0.32 0.33 -1.06 -0.55 8.60 7.64 2nnzA15 GLU 51 HA 0.03 0.16 0.52 -0.75 4.29 4.25 2nnzA15 GLU 51 HB2 0.10 0.04 0.09 -0.04 2.09 2.28 2nnzA15 GLU 51 HB3 0.18 -0.11 -0.06 -0.04 1.99 1.96 2nnzA15 GLU 51 HG2 0.11 -0.04 -0.34 -0.04 2.34 2.03 2nnzA15 GLU 51 HG3 -0.06 0.04 -0.05 -0.04 2.34 2.24 2nnzA15 ILE 52 H -0.06 0.16 0.22 -0.55 8.25 8.03 2nnzA15 ILE 52 HA 0.03 0.33 1.02 -0.75 4.18 4.81 2nnzA15 ILE 52 HB -0.04 0.05 -0.07 -0.04 1.89 1.79 2nnzA15 ILE 52 HG12 0.06 -0.06 -0.15 -0.04 1.49 1.30 2nnzA15 ILE 52 HG13 0.09 0.15 -0.05 -0.04 1.21 1.36 2nnzA15 ILE 52 HG23 -0.00 -0.06 -0.08 -0.04 0.93 0.74 2nnzA15 ILE 52 HD13 0.05 0.01 -0.14 -0.04 0.88 0.77 2nnzA15 TYR 53 H -0.21 0.33 0.16 -0.55 8.29 8.01 2nnzA15 TYR 53 HA -0.10 0.59 1.17 -0.75 4.56 5.47 2nnzA15 TYR 53 HB2 0.08 -0.01 -0.09 -0.04 3.06 3.00 2nnzA15 TYR 53 HB3 0.05 -0.03 -0.16 -0.04 2.98 2.80 2nnzA15 TYR 53 HD2 0.03 -0.01 -0.23 -0.04 7.15 6.91 2nnzA15 TYR 53 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.75 2nnzA15 PHE 54 H -0.27 0.37 0.25 -0.55 8.34 8.13 2nnzA15 PHE 54 HA 0.09 0.17 0.91 -0.75 4.62 5.03 2nnzA15 PHE 54 HB2 0.04 0.09 -0.15 -0.04 3.15 3.10 2nnzA15 PHE 54 HB3 0.07 -0.10 -0.25 -0.04 3.06 2.74 2nnzA15 PHE 54 HD2 0.15 0.03 -0.51 -0.04 7.28 6.91 2nnzA15 PHE 54 HE2 0.15 0.01 -0.15 -0.04 7.38 7.35 2nnzA15 PHE 54 HZ 0.11 0.00 -0.11 -0.04 7.32 7.28 2nnzA15 THR 55 H 0.26 0.18 0.22 -0.55 8.28 8.38 2nnzA15 THR 55 HA 0.16 0.22 0.87 -0.75 4.39 4.89 2nnzA15 THR 55 HB 0.11 -0.01 0.06 -0.04 4.32 4.44 2nnzA15 THR 55 HG23 0.06 0.01 0.07 -0.04 1.22 1.32 2nnzA15 THR 56 H 0.16 0.21 0.27 -0.55 8.28 8.37 2nnzA15 THR 56 HA 0.13 0.30 0.93 -0.75 4.39 4.99 2nnzA15 THR 56 HB 0.14 0.01 0.13 -0.04 4.32 4.56 2nnzA15 THR 56 HG23 0.21 0.05 -0.03 -0.04 1.22 1.41 2nnzA15 GLN 57 H 0.09 0.04 0.06 -0.55 8.47 8.11 2nnzA15 GLN 57 HA 0.05 -0.00 0.30 -0.75 4.36 3.95 2nnzA15 GLN 57 HB2 0.04 0.20 0.31 -0.04 2.15 2.66 2nnzA15 GLN 57 HB3 0.03 -0.06 0.15 -0.04 2.02 2.10 2nnzA15 GLN 57 HG2 0.05 -0.17 -0.57 -0.04 2.40 1.67 2nnzA15 GLN 57 HG3 0.03 0.17 -0.21 -0.04 2.39 2.34 2nnzA15 GLN 57 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.88 2nnzA15 GLN 57 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 2nnzA15 VAL 58 H 0.09 -0.00 -0.51 -0.55 8.24 7.27 2nnzA15 VAL 58 HA 0.04 0.11 0.64 -0.75 4.13 4.17 2nnzA15 VAL 58 HB 0.06 0.12 -0.03 -0.04 2.12 2.23 2nnzA15 VAL 58 HG13 0.11 -0.03 0.04 -0.04 0.97 1.05 2nnzA15 VAL 58 HG23 0.03 -0.02 -0.22 -0.04 0.95 0.71 2nnzA15 ALA 59 H 0.04 0.23 0.13 -0.55 8.40 8.25 2nnzA15 ALA 59 HA 0.08 0.18 0.86 -0.75 4.34 4.71 2nnzA15 ALA 59 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 2nnzA15 VAL 60 H 0.14 0.31 -0.00 -0.55 8.24 8.15 2nnzA15 VAL 60 HA 0.06 0.18 0.94 -0.75 4.13 4.55 2nnzA15 VAL 60 HB 0.01 0.02 -0.09 -0.04 2.12 2.02 2nnzA15 VAL 60 HG13 0.10 0.01 0.04 -0.04 0.97 1.08 2nnzA15 VAL 60 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.72 2nnzA15 GLU 61 H 0.08 0.25 0.09 -0.55 8.60 8.46 2nnzA15 GLU 61 HA 0.21 0.19 1.01 -0.75 4.29 4.94 2nnzA15 GLU 61 HB2 0.06 -0.01 -0.03 -0.04 2.09 2.07 2nnzA15 GLU 61 HB3 0.06 0.01 -0.08 -0.04 1.99 1.94 2nnzA15 GLU 61 HG2 0.06 0.00 0.01 -0.04 2.34 2.37 2nnzA15 GLU 61 HG3 0.08 0.07 -0.05 -0.04 2.34 2.40 2nnzA15 LYS 62 H 0.20 0.29 0.21 -0.55 8.42 8.56 2nnzA15 LYS 62 HA 0.08 0.14 0.57 -0.75 4.32 4.35 2nnzA15 LYS 62 HB2 0.10 0.01 -0.39 -0.04 1.87 1.55 2nnzA15 LYS 62 HB3 0.19 0.01 -0.14 -0.04 1.79 1.81 2nnzA15 LYS 62 HG2 0.04 -0.01 -0.07 -0.04 1.46 1.38 2nnzA15 LYS 62 HG3 0.06 -0.15 0.09 -0.04 1.46 1.42 2nnzA15 LYS 62 HD2 0.02 0.01 -0.04 -0.04 1.69 1.63 2nnzA15 LYS 62 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2nnzA15 LYS 62 HE2 0.04 -0.11 0.14 -0.04 2.99 3.03 2nnzA15 LYS 62 HE3 0.04 0.33 0.25 -0.04 2.99 3.56 2nnzA15 GLU 63 H 0.08 0.18 0.07 -0.55 8.60 8.38 2nnzA15 GLU 63 HA 0.09 0.19 0.91 -0.75 4.29 4.71 2nnzA15 GLU 63 HB2 0.05 0.01 0.24 -0.04 2.09 2.34 2nnzA15 GLU 63 HB3 0.05 0.04 0.07 -0.04 1.99 2.11 2nnzA15 GLU 63 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 2nnzA15 GLU 63 HG3 0.05 -0.04 -0.21 -0.04 2.34 2.10 2nnzA15 GLU 64 H 0.15 0.35 0.02 -0.55 8.60 8.56 2nnzA15 GLU 64 HA 0.09 0.09 0.44 -0.75 4.29 4.16 2nnzA15 GLU 64 HB2 0.13 0.04 0.11 -0.04 2.09 2.33 2nnzA15 GLU 64 HB3 0.10 0.13 -0.18 -0.04 1.99 2.00 2nnzA15 GLU 64 HG2 0.32 -0.11 -0.13 -0.04 2.34 2.37 2nnzA15 GLU 64 HG3 0.33 0.32 -0.09 -0.04 2.34 2.86 2nnzA15 ASN 65 H 0.10 0.17 0.09 -0.55 8.53 8.34 2nnzA15 ASN 65 HA 0.07 0.05 0.38 -0.75 4.76 4.51 2nnzA15 ASN 65 HB2 0.27 0.17 -0.05 -0.04 2.88 3.22 2nnzA15 ASN 65 HB3 0.06 0.01 0.40 -0.04 2.79 3.22 2nnzA15 ASN 65 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.90 2nnzA15 ASN 65 HD22 0.02 0.07 -0.11 -0.04 7.74 7.68 2nnzA15 SER 66 H -0.01 0.36 0.21 -0.55 8.46 8.47 2nnzA15 SER 66 HA -0.07 -0.06 -0.13 -0.75 4.49 3.48 2nnzA15 SER 66 HB2 0.02 -0.05 -0.32 -0.04 3.95 3.57 2nnzA15 SER 66 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 2nnzA15 LYS 67 H -0.09 0.38 -0.16 -0.55 8.42 7.99 2nnzA15 LYS 67 HA -0.05 0.22 0.88 -0.75 4.32 4.62 2nnzA15 LYS 67 HB2 -0.07 -0.08 0.11 -0.04 1.87 1.79 2nnzA15 LYS 67 HB3 -0.04 0.02 0.01 -0.04 1.79 1.74 2nnzA15 LYS 67 HG2 -0.06 -0.08 0.00 -0.04 1.46 1.29 2nnzA15 LYS 67 HG3 -0.09 0.07 0.21 -0.04 1.46 1.61 2nnzA15 LYS 67 HD2 -0.15 -0.05 -0.55 -0.04 1.69 0.90 2nnzA15 LYS 67 HD3 -0.13 0.14 -0.24 -0.04 1.68 1.41 2nnzA15 LYS 67 HE2 -0.09 -0.09 -0.32 -0.04 2.99 2.45 2nnzA15 LYS 67 HE3 -0.13 0.01 -0.75 -0.04 2.99 2.08 2nnzA15 ASP 68 H -0.08 0.12 0.15 -0.55 8.40 8.05 2nnzA15 ASP 68 HA -0.15 0.09 0.73 -0.75 4.63 4.54 2nnzA15 ASP 68 HB2 -0.10 0.11 0.15 -0.04 2.71 2.83 2nnzA15 ASP 68 HB3 -0.08 -0.02 -0.26 -0.04 2.70 2.29 2nnzA15 VAL 69 H -0.10 0.03 0.10 -0.55 8.24 7.71 2nnzA15 VAL 69 HA -0.14 0.28 1.00 -0.75 4.13 4.51 2nnzA15 VAL 69 HB -0.08 -0.00 -0.08 -0.04 2.12 1.92 2nnzA15 VAL 69 HG13 -0.06 -0.01 -0.01 -0.04 0.97 0.84 2nnzA15 VAL 69 HG23 -0.08 0.01 0.01 -0.04 0.95 0.85 2nnzA15 VAL 70 H -0.16 0.34 0.18 -0.55 8.24 8.05 2nnzA15 VAL 70 HA -0.10 0.07 0.55 -0.75 4.13 3.89 2nnzA15 VAL 70 HB -0.14 0.00 -0.00 -0.04 2.12 1.93 2nnzA15 VAL 70 HG13 -0.16 -0.01 -0.33 -0.04 0.97 0.43 2nnzA15 VAL 70 HG23 -0.43 0.01 -0.29 -0.04 0.95 0.20 2nnzA15 GLU 71 H -0.07 0.12 0.12 -0.55 8.60 8.22 2nnzA15 GLU 71 HA -0.08 0.15 0.81 -0.75 4.29 4.41 2nnzA15 GLU 71 HB2 -0.04 0.05 0.01 -0.04 2.09 2.06 2nnzA15 GLU 71 HB3 -0.05 0.02 0.10 -0.04 1.99 2.02 2nnzA15 GLU 71 HG2 -0.04 0.04 -0.05 -0.04 2.34 2.24 2nnzA15 GLU 71 HG3 -0.05 -0.10 0.02 -0.04 2.34 2.17 2nnzA15 LEU 72 H -0.08 0.11 0.15 -0.55 8.37 8.00 2nnzA15 LEU 72 HA -0.12 0.02 0.33 -0.75 4.35 3.82 2nnzA15 LEU 72 HB2 -0.12 0.02 0.13 -0.04 1.64 1.63 2nnzA15 LEU 72 HB3 -0.11 -0.02 0.14 -0.04 1.64 1.61 2nnzA15 LEU 72 HG -0.39 0.07 -0.18 -0.04 1.64 1.09 2nnzA15 LEU 72 HD13 -0.25 0.00 -0.06 -0.04 0.93 0.58 2nnzA15 LEU 72 HD23 -0.17 0.00 -0.05 -0.04 0.89 0.63 2nnzA15 GLY 73 H -0.13 0.21 0.19 -0.55 8.43 8.16 2nnzA15 GLY 73 HA2 -0.07 0.02 0.46 -0.51 4.01 3.90 2nnzA15 GLY 73 HA3 -0.04 0.18 0.94 -0.51 4.01 4.58 2nnzA15 ASP 74 H -0.00 0.43 -0.05 -0.55 8.40 8.22 2nnzA15 ASP 74 HA 0.06 -0.02 0.70 -0.75 4.63 4.62 2nnzA15 ASP 74 HB2 0.02 0.10 0.08 -0.04 2.71 2.88 2nnzA15 ASP 74 HB3 0.02 -0.06 0.08 -0.04 2.70 2.71 2nnzA15 VAL 75 H 0.08 0.63 0.49 -0.55 8.24 8.89 2nnzA15 VAL 75 HA 0.29 0.18 0.87 -0.75 4.13 4.72 2nnzA15 VAL 75 HB 0.05 -0.02 -0.48 -0.04 2.12 1.64 2nnzA15 VAL 75 HG13 0.01 0.00 -0.14 -0.04 0.97 0.80 2nnzA15 VAL 75 HG23 0.07 -0.03 -0.29 -0.04 0.95 0.66 2nnzA15 ALA 76 H 0.25 0.43 0.18 -0.55 8.40 8.71 2nnzA15 ALA 76 HA 0.06 -0.46 0.91 -0.75 4.34 4.10 2nnzA15 ALA 76 HB3 0.10 -0.02 -0.22 -0.04 1.41 1.23 2nnzA15 TYR 77 H -0.02 0.33 0.21 -0.55 8.29 8.26 2nnzA15 TYR 77 HA -0.04 0.09 0.92 -0.75 4.56 4.77 2nnzA15 TYR 77 HB2 -0.03 0.05 -0.05 -0.04 3.06 2.99 2nnzA15 TYR 77 HB3 -0.30 -0.09 0.06 -0.04 2.98 2.60 2nnzA15 TYR 77 HD2 -0.58 -0.08 -0.16 -0.04 7.15 6.29 2nnzA15 TYR 77 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.76 2nnzA15 TRP 78 H -0.06 0.52 0.29 -0.55 7.97 8.18 2nnzA15 TRP 78 HA -0.36 -0.08 0.43 -0.75 4.62 3.86 2nnzA15 TRP 78 HB2 -0.22 0.03 0.05 -0.04 3.23 3.05 2nnzA15 TRP 78 HB3 -0.30 -0.11 0.06 -0.04 3.23 2.84 2nnzA15 TRP 78 HD1 -0.25 -0.13 -0.05 -0.04 7.22 6.75 2nnzA15 TRP 78 HE1 -0.16 -0.12 -0.02 -0.04 10.20 9.86 2nnzA15 TRP 78 HE3 -0.30 -0.00 -0.13 -0.04 7.59 7.12 2nnzA15 TRP 78 HZ2 -0.18 -0.07 0.01 -0.04 7.44 7.16 2nnzA15 TRP 78 HZ3 -0.64 -0.02 -0.06 -0.04 7.13 6.37 2nnzA15 TRP 78 HH2 -0.32 -0.03 -0.01 -0.04 7.19 6.79 2nnzA15 ILE 79 H 0.02 0.17 0.32 -0.55 8.25 8.21 2nnzA15 ILE 79 HA -0.40 0.08 0.58 -0.75 4.18 3.68 2nnzA15 ILE 79 HB -0.01 0.39 0.43 -0.04 1.89 2.66 2nnzA15 ILE 79 HG12 -0.04 -0.01 0.12 -0.04 1.49 1.52 2nnzA15 ILE 79 HG13 -0.09 -0.07 0.18 -0.04 1.21 1.18 2nnzA15 ILE 79 HG23 0.05 -0.02 0.05 -0.04 0.93 0.97 2nnzA15 ILE 79 HD13 0.24 -0.01 0.15 -0.04 0.88 1.22 2nnzA15 PRO 80 HA -0.19 0.03 0.38 -0.51 4.44 4.15 2nnzA15 PRO 80 HB2 -0.34 0.02 0.20 -0.04 2.28 2.12 2nnzA15 PRO 80 HB3 -0.15 0.04 0.10 -0.04 2.02 1.98 2nnzA15 PRO 80 HG2 0.14 -0.03 0.07 -0.04 2.03 2.18 2nnzA15 PRO 80 HG3 -0.00 0.06 0.10 -0.04 2.03 2.14 2nnzA15 PRO 80 HD2 0.31 0.00 0.11 -0.04 3.68 4.06 2nnzA15 PRO 80 HD3 0.04 0.24 0.30 -0.04 3.65 4.19 2nnzA15 GLY 81 H -0.25 0.30 0.46 -0.55 8.43 8.39 2nnzA15 GLY 81 HA2 -0.30 -0.02 0.27 -0.51 4.01 3.46 2nnzA15 GLY 81 HA3 -0.65 0.17 0.75 -0.51 4.01 3.77 2nnzA15 LYS 82 H -0.23 0.72 0.22 -0.55 8.42 8.57 2nnzA15 LYS 82 HA 0.18 0.10 0.42 -0.75 4.32 4.27 2nnzA15 LYS 82 HB2 0.09 0.06 0.25 -0.04 1.87 2.24 2nnzA15 LYS 82 HB3 0.25 -0.06 0.28 -0.04 1.79 2.21 2nnzA15 LYS 82 HG2 0.09 -0.18 -0.04 -0.04 1.46 1.29 2nnzA15 LYS 82 HG3 0.02 -0.00 -0.07 -0.04 1.46 1.37 2nnzA15 LYS 82 HD2 -0.04 0.31 -0.55 -0.04 1.69 1.36 2nnzA15 LYS 82 HD3 0.02 -0.02 -0.14 -0.04 1.68 1.50 2nnzA15 LYS 82 HE2 -0.03 -0.03 -0.10 -0.04 2.99 2.79 2nnzA15 LYS 82 HE3 -0.08 -0.00 -0.11 -0.04 2.99 2.76 2nnzA15 ALA 83 H -0.20 0.21 -0.34 -0.55 8.40 7.53 2nnzA15 ALA 83 HA 0.02 0.21 0.98 -0.75 4.34 4.79 2nnzA15 ALA 83 HB3 0.00 -0.01 -0.18 -0.04 1.41 1.18 2nnzA15 ILE 84 H -0.19 0.31 0.24 -0.55 8.25 8.06 2nnzA15 ILE 84 HA 0.00 -0.05 0.77 -0.75 4.18 4.15 2nnzA15 ILE 84 HB -0.57 0.02 0.07 -0.04 1.89 1.37 2nnzA15 ILE 84 HG12 0.16 -0.05 -0.07 -0.04 1.49 1.49 2nnzA15 ILE 84 HG13 -0.02 0.04 0.05 -0.04 1.21 1.24 2nnzA15 ILE 84 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.75 2nnzA15 ILE 84 HD13 0.11 0.01 -0.06 -0.04 0.88 0.90 2nnzA15 CYS 85 H -0.13 0.42 0.33 -0.55 8.50 8.58 2nnzA15 CYS 85 HA -0.18 0.55 0.97 -0.75 4.58 5.17 2nnzA15 CYS 85 HB2 -0.31 -0.02 -0.02 -0.04 2.97 2.58 2nnzA15 CYS 85 HB3 -0.18 -0.03 -0.06 -0.04 2.97 2.65 2nnzA15 LEU 86 H -0.29 0.26 0.25 -0.55 8.37 8.05 2nnzA15 LEU 86 HA -0.45 0.09 0.65 -0.75 4.35 3.88 2nnzA15 LEU 86 HB2 -0.18 0.04 0.11 -0.04 1.64 1.57 2nnzA15 LEU 86 HB3 -0.14 0.02 -0.10 -0.04 1.64 1.38 2nnzA15 LEU 86 HG -0.11 0.01 -0.05 -0.04 1.64 1.45 2nnzA15 LEU 86 HD13 -0.15 0.00 -0.12 -0.04 0.93 0.62 2nnzA15 LEU 86 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 2nnzA15 PHE 87 H -0.05 0.21 0.09 -0.55 8.34 8.04 2nnzA15 PHE 87 HA 0.04 0.16 0.79 -0.75 4.62 4.86 2nnzA15 PHE 87 HB2 -0.01 0.12 0.09 -0.04 3.15 3.30 2nnzA15 PHE 87 HB3 -0.04 -0.05 -0.09 -0.04 3.06 2.85 2nnzA15 PHE 87 HD2 -0.05 0.17 -0.05 -0.04 7.28 7.31 2nnzA15 PHE 87 HE2 -0.14 -0.11 -0.11 -0.04 7.38 6.98 2nnzA15 PHE 87 HZ -0.19 -0.05 -0.17 -0.04 7.32 6.87 2nnzA15 PHE 88 H 0.21 0.21 -0.01 -0.55 8.34 8.20 2nnzA15 PHE 88 HA 0.05 0.11 0.55 -0.75 4.62 4.58 2nnzA15 PHE 88 HB2 -0.00 -0.06 -0.27 -0.04 3.15 2.78 2nnzA15 PHE 88 HB3 0.00 -0.02 0.18 -0.04 3.06 3.18 2nnzA15 PHE 88 HD2 0.01 0.04 0.06 -0.04 7.28 7.35 2nnzA15 PHE 88 HE2 0.01 0.01 0.06 -0.04 7.38 7.41 2nnzA15 PHE 88 HZ 0.01 -0.00 0.02 -0.04 7.32 7.31 2nnzA15 GLY 89 H 0.08 0.12 -0.08 -0.55 8.43 8.01 2nnzA15 GLY 89 HA2 0.04 0.07 0.35 -0.51 4.01 3.95 2nnzA15 GLY 89 HA3 0.08 0.06 0.46 -0.51 4.01 4.11 2nnzA15 LYS 90 H 0.10 0.19 0.06 -0.55 8.42 8.22 2nnzA15 LYS 90 HA 0.05 0.20 0.79 -0.75 4.32 4.60 2nnzA15 LYS 90 HB2 0.07 -0.11 0.23 -0.04 1.87 2.02 2nnzA15 LYS 90 HB3 0.05 0.02 -0.15 -0.04 1.79 1.67 2nnzA15 LYS 90 HG2 0.06 -0.05 -0.08 -0.04 1.46 1.36 2nnzA15 LYS 90 HG3 0.14 0.28 -0.23 -0.04 1.46 1.61 2nnzA15 LYS 90 HD2 0.14 0.03 0.20 -0.04 1.69 2.02 2nnzA15 LYS 90 HD3 0.07 -0.06 0.03 -0.04 1.68 1.69 2nnzA15 LYS 90 HE2 0.26 0.20 -0.05 -0.04 2.99 3.36 2nnzA15 LYS 90 HE3 0.42 0.08 -0.27 -0.04 2.99 3.18 2nnzA15 THR 91 H 0.10 0.13 0.20 -0.55 8.28 8.17 2nnzA15 THR 91 HA 0.18 0.23 0.60 -0.75 4.39 4.65 2nnzA15 THR 91 HB -0.04 0.12 -0.05 -0.04 4.32 4.31 2nnzA15 THR 91 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 2nnzA15 PRO 92 HA 0.60 0.03 0.36 -0.51 4.44 4.92 2nnzA15 PRO 92 HB2 -0.09 0.06 -0.04 -0.04 2.28 2.17 2nnzA15 PRO 92 HB3 -0.11 0.01 0.11 -0.04 2.02 2.00 2nnzA15 PRO 92 HG2 -0.43 0.10 0.05 -0.04 2.03 1.71 2nnzA15 PRO 92 HG3 -0.98 0.02 0.07 -0.04 2.03 1.10 2nnzA15 PRO 92 HD2 -0.19 0.27 0.17 -0.04 3.68 3.89 2nnzA15 PRO 92 HD3 -0.26 0.12 0.18 -0.04 3.65 3.64 2nnzA15 ILE 93 H 0.04 0.03 -0.94 -0.55 8.25 6.83 2nnzA15 ILE 93 HA 0.06 0.14 0.69 -0.75 4.18 4.32 2nnzA15 ILE 93 HB 0.00 -0.02 0.09 -0.04 1.89 1.92 2nnzA15 ILE 93 HG12 -0.05 -0.01 -0.14 -0.04 1.49 1.25 2nnzA15 ILE 93 HG13 -0.04 -0.05 0.06 -0.04 1.21 1.13 2nnzA15 ILE 93 HG23 0.02 0.02 -0.21 -0.04 0.93 0.73 2nnzA15 ILE 93 HD13 -0.05 0.00 -0.08 -0.04 0.88 0.71 2nnzA15 SER 94 H 0.07 0.30 0.06 -0.55 8.46 8.34 2nnzA15 SER 94 HA 0.01 0.14 0.57 -0.75 4.49 4.46 2nnzA15 SER 94 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 2nnzA15 SER 94 HB3 0.03 0.04 0.15 -0.04 3.93 4.11 2nnzA15 ASP 95 H 0.02 0.07 0.01 -0.55 8.40 7.95 2nnzA15 ASP 95 HA 0.01 0.02 0.35 -0.75 4.63 4.25 2nnzA15 ASP 95 HB2 -0.00 0.28 -0.18 -0.04 2.71 2.76 2nnzA15 ASP 95 HB3 -0.00 -0.01 0.14 -0.04 2.70 2.79 2nnzA15 ASP 96 H -0.01 0.20 0.39 -0.55 8.40 8.44 2nnzA15 ASP 96 HA -0.01 0.19 0.91 -0.75 4.63 4.97 2nnzA15 ASP 96 HB2 -0.01 -0.03 0.08 -0.04 2.71 2.70 2nnzA15 ASP 96 HB3 -0.02 -0.01 0.09 -0.04 2.70 2.72 2nnzA15 LYS 97 H -0.02 0.53 0.26 -0.55 8.42 8.64 2nnzA15 LYS 97 HA -0.03 0.14 0.63 -0.75 4.32 4.30 2nnzA15 LYS 97 HB2 -0.05 0.04 0.00 -0.04 1.87 1.82 2nnzA15 LYS 97 HB3 -0.05 -0.07 0.19 -0.04 1.79 1.81 2nnzA15 LYS 97 HG2 -0.03 0.28 -0.20 -0.04 1.46 1.47 2nnzA15 LYS 97 HG3 -0.03 -0.13 -0.40 -0.04 1.46 0.86 2nnzA15 LYS 97 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.59 2nnzA15 LYS 97 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.59 2nnzA15 LYS 97 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2nnzA15 LYS 97 HE3 -0.03 -0.03 -0.06 -0.04 2.99 2.83 2nnzA15 ILE 98 H -0.07 0.17 0.11 -0.55 8.25 7.91 2nnzA15 ILE 98 HA -0.04 0.12 0.92 -0.75 4.18 4.42 2nnzA15 ILE 98 HB -0.10 0.01 0.12 -0.04 1.89 1.87 2nnzA15 ILE 98 HG12 -0.00 -0.01 -0.11 -0.04 1.49 1.32 2nnzA15 ILE 98 HG13 -0.03 -0.05 -0.30 -0.04 1.21 0.79 2nnzA15 ILE 98 HG23 -0.11 -0.01 -0.33 -0.04 0.93 0.44 2nnzA15 ILE 98 HD13 -0.04 -0.06 -0.13 -0.04 0.88 0.61 2nnzA15 ARG 99 H -0.06 0.23 -0.11 -0.55 8.46 7.97 2nnzA15 ARG 99 HA -0.15 0.29 0.88 -0.75 4.34 4.60 2nnzA15 ARG 99 HB2 -0.07 0.11 0.07 -0.04 1.90 1.98 2nnzA15 ARG 99 HB3 -0.10 -0.07 0.07 -0.04 1.80 1.66 2nnzA15 ARG 99 HG2 -0.07 -0.05 -0.00 -0.04 1.67 1.51 2nnzA15 ARG 99 HG3 -0.11 0.14 0.07 -0.04 1.67 1.73 2nnzA15 ARG 99 HD2 -0.10 0.09 -0.06 -0.04 3.22 3.11 2nnzA15 ARG 99 HD3 -0.06 -0.05 -0.07 -0.04 3.22 2.99 2nnzA15 PRO 100 HA -0.18 0.05 0.32 -0.51 4.44 4.11 2nnzA15 PRO 100 HB2 -0.34 -0.01 -0.18 -0.04 2.28 1.71 2nnzA15 PRO 100 HB3 -0.67 0.03 -0.10 -0.04 2.02 1.24 2nnzA15 PRO 100 HG2 -0.34 -0.01 -0.09 -0.04 2.03 1.55 2nnzA15 PRO 100 HG3 -0.57 0.01 -0.20 -0.04 2.03 1.23 2nnzA15 PRO 100 HD2 -0.24 0.35 0.31 -0.04 3.68 4.06 2nnzA15 PRO 100 HD3 -0.33 0.29 -0.01 -0.04 3.65 3.56 2nnzA15 ALA 101 H -0.27 0.32 -0.10 -0.55 8.40 7.79 2nnzA15 ALA 101 HA -0.31 0.11 0.21 -0.75 4.34 3.60 2nnzA15 ALA 101 HB3 -0.63 -0.03 -0.13 -0.04 1.41 0.58 2nnzA15 SER 102 H -0.05 0.13 0.10 -0.55 8.46 8.09 2nnzA15 SER 102 HA -0.07 0.24 0.89 -0.75 4.49 4.80 2nnzA15 SER 102 HB2 0.01 0.03 -0.03 -0.04 3.95 3.92 2nnzA15 SER 102 HB3 -0.02 0.04 0.08 -0.04 3.93 3.99 2nnzA15 ALA 103 H -0.04 -0.04 -0.12 -0.55 8.40 7.65 2nnzA15 ALA 103 HA -0.04 0.22 0.09 -0.75 4.34 3.86 2nnzA15 ALA 103 HB3 0.02 0.04 0.01 -0.04 1.41 1.44 2nnzA15 VAL 104 H -0.12 0.83 0.03 -0.55 8.24 8.43 2nnzA15 VAL 104 HA -0.11 0.04 1.13 -0.75 4.13 4.44 2nnzA15 VAL 104 HB -0.16 0.10 -0.28 -0.04 2.12 1.74 2nnzA15 VAL 104 HG13 -0.40 -0.01 -0.26 -0.04 0.97 0.27 2nnzA15 VAL 104 HG23 -0.20 -0.00 -0.24 -0.04 0.95 0.46 2nnzA15 ASN 105 H -0.28 0.46 0.28 -0.55 8.53 8.45 2nnzA15 ASN 105 HA -0.22 0.02 0.62 -0.75 4.76 4.42 2nnzA15 ASN 105 HB2 -0.97 -0.02 0.04 -0.04 2.88 1.90 2nnzA15 ASN 105 HB3 -0.86 -0.01 0.04 -0.04 2.79 1.92 2nnzA15 ASN 105 HD21 -0.23 -0.09 -0.05 -0.04 7.03 6.62 2nnzA15 ASN 105 HD22 -0.12 0.17 0.14 -0.04 7.74 7.89 2nnzA15 VAL 106 H -0.08 0.15 0.11 -0.55 8.24 7.86 2nnzA15 VAL 106 HA -0.02 0.28 0.80 -0.75 4.13 4.44 2nnzA15 VAL 106 HB 0.05 -0.08 0.26 -0.04 2.12 2.31 2nnzA15 VAL 106 HG13 -0.01 0.08 0.04 -0.04 0.97 1.04 2nnzA15 VAL 106 HG23 0.01 -0.00 0.10 -0.04 0.95 1.02 2nnzA15 ILE 107 H 0.01 0.22 0.22 -0.55 8.25 8.15 2nnzA15 ILE 107 HA 0.16 0.01 0.40 -0.75 4.18 3.99 2nnzA15 ILE 107 HB 0.06 -0.12 0.01 -0.04 1.89 1.79 2nnzA15 ILE 107 HG12 0.27 -0.03 0.05 -0.04 1.49 1.74 2nnzA15 ILE 107 HG13 0.26 -0.02 -0.05 -0.04 1.21 1.35 2nnzA15 ILE 107 HG23 0.07 0.03 -0.36 -0.04 0.93 0.63 2nnzA15 ILE 107 HD13 0.12 0.03 -0.06 -0.04 0.88 0.92 2nnzA15 GLY 108 H 0.01 0.11 -0.95 -0.55 8.43 7.05 2nnzA15 GLY 108 HA2 -0.25 -0.09 0.19 -0.51 4.01 3.35 2nnzA15 GLY 108 HA3 -0.16 0.60 0.89 -0.51 4.01 4.83 2nnzA15 ARG 109 H -0.08 0.17 0.22 -0.55 8.46 8.22 2nnzA15 ARG 109 HA 0.05 0.05 0.69 -0.75 4.34 4.38 2nnzA15 ARG 109 HB2 0.04 -0.03 -0.12 -0.04 1.90 1.74 2nnzA15 ARG 109 HB3 0.05 0.22 0.09 -0.04 1.80 2.12 2nnzA15 ARG 109 HG2 0.04 0.05 0.04 -0.04 1.67 1.76 2nnzA15 ARG 109 HG3 0.02 -0.18 -0.65 -0.04 1.67 0.82 2nnzA15 ARG 109 HD2 0.07 -0.02 -0.08 -0.04 3.22 3.15 2nnzA15 ARG 109 HD3 0.08 -0.01 -0.12 -0.04 3.22 3.13 2nnzA15 ILE 110 H 0.08 0.47 0.24 -0.55 8.25 8.49 2nnzA15 ILE 110 HA 0.04 0.29 0.99 -0.75 4.18 4.75 2nnzA15 ILE 110 HB 0.14 0.04 0.26 -0.04 1.89 2.29 2nnzA15 ILE 110 HG12 0.02 -0.01 -0.05 -0.04 1.49 1.41 2nnzA15 ILE 110 HG13 0.05 -0.10 -0.16 -0.04 1.21 0.95 2nnzA15 ILE 110 HG23 0.03 0.04 -0.06 -0.04 0.93 0.89 2nnzA15 ILE 110 HD13 0.13 0.02 -0.02 -0.04 0.88 0.96 2nnzA15 VAL 111 H 0.04 0.17 0.10 -0.55 8.24 7.99 2nnzA15 VAL 111 HA 0.05 0.23 0.91 -0.75 4.13 4.57 2nnzA15 VAL 111 HB 0.04 -0.01 0.07 -0.04 2.12 2.19 2nnzA15 VAL 111 HG13 0.06 0.02 -0.08 -0.04 0.97 0.93 2nnzA15 VAL 111 HG23 0.04 0.02 0.05 -0.04 0.95 1.03 2nnzA15 ASN 112 H 0.03 0.06 0.11 -0.55 8.53 8.19 2nnzA15 ASN 112 HA 0.02 0.07 0.50 -0.75 4.76 4.60 2nnzA15 ASN 112 HB2 0.02 0.02 0.05 -0.04 2.88 2.93 2nnzA15 ASN 112 HB3 0.02 0.02 0.10 -0.04 2.79 2.90 2nnzA15 ASN 112 HD21 0.02 0.03 -0.02 -0.04 7.03 7.02 2nnzA15 ASN 112 HD22 0.02 0.01 -0.04 -0.04 7.74 7.70 2nnzA15 SER 113 H 0.01 0.13 0.18 -0.55 8.46 8.23 2nnzA15 SER 113 HA 0.00 0.05 0.29 -0.75 4.49 4.08 2nnzA15 SER 113 HB2 0.01 -0.08 -0.33 -0.04 3.95 3.51 2nnzA15 SER 113 HB3 0.00 -0.01 0.19 -0.04 3.93 4.07 2nnzA15 MET 114 H 0.01 0.04 -0.12 -0.55 8.47 7.85 2nnzA15 MET 114 HA -0.01 0.02 0.36 -0.75 4.52 4.13 2nnzA15 MET 114 HB2 0.04 0.09 0.15 -0.04 2.15 2.39 2nnzA15 MET 114 HB3 0.04 -0.06 0.09 -0.04 2.03 2.06 2nnzA15 MET 114 HG2 0.18 -0.05 0.01 -0.04 2.63 2.73 2nnzA15 MET 114 HG3 0.10 -0.02 0.06 -0.04 2.56 2.66 2nnzA15 MET 114 HE3 0.10 -0.04 0.05 -0.04 2.10 2.16 2nnzA15 GLU 115 H -0.14 0.12 0.34 -0.55 8.60 8.38 2nnzA15 GLU 115 HA -0.10 0.20 0.94 -0.75 4.29 4.57 2nnzA15 GLU 115 HB2 -0.08 0.42 0.21 -0.04 2.09 2.60 2nnzA15 GLU 115 HB3 -0.15 -0.19 0.08 -0.04 1.99 1.70 2nnzA15 GLU 115 HG2 -0.06 -0.12 0.13 -0.04 2.34 2.24 2nnzA15 GLU 115 HG3 -0.08 -0.16 0.17 -0.04 2.34 2.23 2nnzA15 GLY 116 H -0.15 0.21 0.09 -0.55 8.43 8.03 2nnzA15 GLY 116 HA2 -0.51 0.23 0.84 -0.51 4.01 4.06 2nnzA15 GLY 116 HA3 -0.16 0.08 0.38 -0.51 4.01 3.79 2nnzA15 LEU 117 H -0.30 0.24 -0.44 -0.55 8.37 7.32 2nnzA15 LEU 117 HA -0.17 0.08 0.20 -0.75 4.35 3.70 2nnzA15 LEU 117 HB2 -0.26 0.03 -0.08 -0.04 1.64 1.29 2nnzA15 LEU 117 HB3 -0.26 0.00 -0.07 -0.04 1.64 1.27 2nnzA15 LEU 117 HG -0.46 -0.02 -0.11 -0.04 1.64 1.01 2nnzA15 LEU 117 HD13 -0.83 0.01 -0.20 -0.04 0.93 -0.13 2nnzA15 LEU 117 HD23 -0.31 0.01 -0.33 -0.04 0.89 0.22 2nnzA15 LYS 118 H -0.20 0.05 -0.53 -0.55 8.42 7.19 2nnzA15 LYS 118 HA -0.03 0.10 0.27 -0.75 4.32 3.90 2nnzA15 LYS 118 HB2 0.06 -0.03 0.02 -0.04 1.87 1.88 2nnzA15 LYS 118 HB3 0.10 -0.06 0.03 -0.04 1.79 1.81 2nnzA15 LYS 118 HG2 0.19 0.14 0.06 -0.04 1.46 1.81 2nnzA15 LYS 118 HG3 -0.11 -0.16 -0.14 -0.04 1.46 1.02 2nnzA15 LYS 118 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 2nnzA15 LYS 118 HD3 0.00 0.11 -0.36 -0.04 1.68 1.40 2nnzA15 LYS 118 HE2 0.11 0.12 -0.00 -0.04 2.99 3.18 2nnzA15 LYS 118 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.98 2nnzA15 GLY 119 H -0.07 0.59 -0.62 -0.55 8.43 7.79 2nnzA15 GLY 119 HA2 -0.01 0.10 0.67 -0.51 4.01 4.26 2nnzA15 GLY 119 HA3 -0.02 -0.05 0.33 -0.51 4.01 3.76 2nnzA15 VAL 120 H -0.03 0.24 -0.54 -0.55 8.24 7.37 2nnzA15 VAL 120 HA 0.02 0.04 0.48 -0.75 4.13 3.91 2nnzA15 VAL 120 HB 0.11 0.00 -0.08 -0.04 2.12 2.11 2nnzA15 VAL 120 HG13 -0.06 -0.02 -0.08 -0.04 0.97 0.77 2nnzA15 VAL 120 HG23 -0.00 -0.02 -0.14 -0.04 0.95 0.75 2nnzA15 ALA 121 H 0.05 0.06 0.06 -0.55 8.40 8.02 2nnzA15 ALA 121 HA 0.02 0.09 0.50 -0.75 4.34 4.18 2nnzA15 ALA 121 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 2nnzA15 ASP 122 H 0.01 0.09 0.10 -0.55 8.40 8.05 2nnzA15 ASP 122 HA 0.03 -0.06 0.35 -0.75 4.63 4.19 2nnzA15 ASP 122 HB2 0.01 0.00 0.06 -0.04 2.71 2.75 2nnzA15 ASP 122 HB3 0.00 -0.00 0.14 -0.04 2.70 2.80 2nnzA15 GLY 123 H 0.04 0.00 0.17 -0.55 8.43 8.10 2nnzA15 GLY 123 HA2 0.02 0.30 0.52 -0.51 4.01 4.34 2nnzA15 GLY 123 HA3 0.01 0.01 0.47 -0.51 4.01 3.99 2nnzA15 GLU 124 H -0.00 0.28 0.19 -0.55 8.60 8.53 2nnzA15 GLU 124 HA -0.05 0.06 0.64 -0.75 4.29 4.19 2nnzA15 GLU 124 HB2 -0.04 -0.10 0.07 -0.04 2.09 1.98 2nnzA15 GLU 124 HB3 0.02 0.15 -0.15 -0.04 1.99 1.98 2nnzA15 GLU 124 HG2 0.10 -0.00 0.06 -0.04 2.34 2.46 2nnzA15 GLU 124 HG3 0.28 -0.12 -0.05 -0.04 2.34 2.41 2nnzA15 SER 125 H -0.12 0.10 0.16 -0.55 8.46 8.06 2nnzA15 SER 125 HA -0.19 0.07 0.46 -0.75 4.49 4.07 2nnzA15 SER 125 HB2 -0.12 0.01 0.18 -0.04 3.95 3.97 2nnzA15 SER 125 HB3 -0.18 -0.05 0.03 -0.04 3.93 3.69 2nnzA15 VAL 126 H -0.29 0.24 0.35 -0.55 8.24 7.99 2nnzA15 VAL 126 HA -0.65 0.13 0.76 -0.75 4.13 3.61 2nnzA15 VAL 126 HB -0.67 0.01 -0.09 -0.04 2.12 1.33 2nnzA15 VAL 126 HG13 -0.78 0.00 -0.16 -0.04 0.97 -0.01 2nnzA15 VAL 126 HG23 -0.86 -0.01 -0.16 -0.04 0.95 -0.12 2nnzA15 VAL 127 H -0.23 0.33 0.15 -0.55 8.24 7.94 2nnzA15 VAL 127 HA -0.15 0.49 1.18 -0.75 4.13 4.89 2nnzA15 VAL 127 HB -0.06 0.04 -0.05 -0.04 2.12 2.01 2nnzA15 VAL 127 HG13 -0.10 0.01 -0.17 -0.04 0.97 0.66 2nnzA15 VAL 127 HG23 -0.06 -0.01 0.07 -0.04 0.95 0.90 2nnzA15 VAL 128 H -0.09 0.44 0.21 -0.55 8.24 8.26 2nnzA15 VAL 128 HA 0.05 0.10 0.74 -0.75 4.13 4.26 2nnzA15 VAL 128 HB 0.08 0.28 0.07 -0.04 2.12 2.50 2nnzA15 VAL 128 HG13 0.20 -0.02 -0.02 -0.04 0.97 1.08 2nnzA15 VAL 128 HG23 0.06 -0.03 -0.02 -0.04 0.95 0.92 2nnzA15 GLU 129 H 0.05 0.62 0.31 -0.55 8.60 9.03 2nnzA15 GLU 129 HA 0.02 0.06 0.61 -0.75 4.29 4.23 2nnzA15 GLU 129 HB2 0.01 0.11 -0.05 -0.04 2.09 2.12 2nnzA15 GLU 129 HB3 0.00 0.02 -0.13 -0.04 1.99 1.84 2nnzA15 GLU 129 HG2 0.02 0.04 0.05 -0.04 2.34 2.41 2nnzA15 GLU 129 HG3 0.01 -0.04 -0.07 -0.04 2.34 2.21 2nnzA15 ARG 130 H 0.02 0.20 0.13 -0.55 8.46 8.26 2nnzA15 ARG 130 HA 0.03 -0.15 0.70 -0.75 4.34 4.17 2nnzA15 ARG 130 HB2 0.02 0.03 0.09 -0.04 1.90 2.01 2nnzA15 ARG 130 HB3 0.02 0.04 0.26 -0.04 1.80 2.08 2nnzA15 ARG 130 HG2 0.02 0.21 0.05 -0.04 1.67 1.91 2nnzA15 ARG 130 HG3 0.02 -0.05 -0.00 -0.04 1.67 1.59 2nnzA15 ARG 130 HD2 0.01 0.02 0.14 -0.04 3.22 3.35 2nnzA15 ARG 130 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.09 2nnzA15 ALA 131 H 0.03 0.10 0.25 -0.55 8.40 8.24 2nnzA15 ALA 131 HA 0.02 0.02 0.15 -0.75 4.34 3.77 2nnzA15 ALA 131 HB3 0.02 0.04 -0.07 -0.04 1.41 1.36