============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 15 1.040 13.078 3.073 12.312 -99.200 -91.000 TRP6 15 1.020 14.409 4.989 11.928 -99.200 -91.000 TYR 32 0.840 8.162 21.555 30.733 -99.200 -91.000 HIS 37 0.900 4.519 20.491 10.571 -99.200 -91.000 HIS 42 0.900 0.202 12.378 3.089 -99.200 -91.000 TYR 59 0.840 17.015 17.973 6.162 -99.200 -91.000 HIS 60 0.900 16.217 15.808 11.142 -99.200 -91.000 TRP 66 1.040 21.857 18.286 14.059 -99.200 -91.000 TRP6 66 1.020 19.537 18.736 14.153 -99.200 -91.000 TYR 71 0.840 11.633 15.523 14.384 -99.200 -91.000 PHE 73 1.000 9.854 7.377 21.457 -99.200 -91.000 TYR 82 0.840 7.539 3.850 11.633 -99.200 -91.000 TRP 87 1.040 10.122 5.928 26.092 -99.200 -91.000 TRP6 87 1.020 8.548 7.688 25.953 -99.200 -91.000 HIS 93 0.900 12.807 17.826 20.849 -99.200 -91.000 TRP 98 1.040 11.394 24.939 25.545 -99.200 -91.000 TRP6 98 1.020 9.712 24.503 27.141 -99.200 -91.000 PHE 107 1.000 1.219 13.453 15.484 -99.200 -91.000 TYR 111 0.840 0.058 15.815 9.612 -99.200 -91.000 TYR 141 0.840 1.991 13.752 29.547 -99.200 -91.000 HIS 146 0.900 9.021 22.678 16.390 -99.200 -91.000 TYR 160 0.840 -1.064 25.554 18.414 -99.200 -91.000 TRP 166 1.040 -4.009 15.820 22.401 -99.200 -91.000 TRP6 166 1.020 -1.782 15.284 21.797 -99.200 -91.000 HIS 168 0.900 -1.192 14.740 30.695 -99.200 -91.000 TYR 169 0.840 -1.647 23.252 24.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z9nD1 GLU 1 HA -0.01 -0.04 0.13 -0.75 4.29 3.62 2z9nD1 GLU 1 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 2z9nD1 GLU 1 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 2z9nD1 GLU 1 HG2 -0.01 -0.00 -0.05 -0.04 2.34 2.24 2z9nD1 GLU 1 HG3 -0.01 0.04 -0.13 -0.04 2.34 2.20 2z9nD1 ASP 2 H -0.01 0.08 -0.02 -0.55 8.40 7.90 2z9nD1 ASP 2 HA -0.01 0.29 0.99 -0.75 4.63 5.15 2z9nD1 ASP 2 HB2 -0.01 -0.08 0.12 -0.04 2.71 2.70 2z9nD1 ASP 2 HB3 -0.02 0.06 0.06 -0.04 2.70 2.76 2z9nD1 PRO 3 HA -0.01 0.16 0.67 -0.51 4.44 4.75 2z9nD1 PRO 3 HB2 -0.01 -0.05 0.03 -0.04 2.28 2.21 2z9nD1 PRO 3 HB3 -0.01 0.01 0.04 -0.04 2.02 2.03 2z9nD1 PRO 3 HG2 -0.01 -0.01 -0.04 -0.04 2.03 1.93 2z9nD1 PRO 3 HG3 -0.01 0.04 -0.08 -0.04 2.03 1.95 2z9nD1 PRO 3 HD2 -0.01 0.14 0.06 -0.04 3.68 3.82 2z9nD1 PRO 3 HD3 -0.01 0.18 -0.59 -0.04 3.65 3.19 2z9nD1 PRO 4 HA -0.03 0.13 0.31 -0.51 4.44 4.33 2z9nD1 PRO 4 HB2 -0.00 -0.10 0.13 -0.04 2.28 2.27 2z9nD1 PRO 4 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 2z9nD1 PRO 4 HG2 -0.00 0.02 0.09 -0.04 2.03 2.09 2z9nD1 PRO 4 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 2z9nD1 PRO 4 HD2 -0.01 0.07 0.15 -0.04 3.68 3.85 2z9nD1 PRO 4 HD3 -0.01 0.15 0.22 -0.04 3.65 3.97 2z9nD1 ALA 5 H -0.01 0.02 -0.19 -0.55 8.40 7.68 2z9nD1 ALA 5 HA -0.01 -0.04 0.24 -0.75 4.34 3.78 2z9nD1 ALA 5 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.38 2z9nD1 CYS 6 H 0.00 -0.08 -0.41 -0.55 8.50 7.47 2z9nD1 CYS 6 HA -0.01 0.05 0.47 -0.75 4.58 4.34 2z9nD1 CYS 6 HB2 0.03 -0.09 0.04 -0.04 2.97 2.91 2z9nD1 CYS 6 HB3 0.05 0.08 -0.08 -0.04 2.97 2.98 2z9nD1 GLY 7 H -0.00 0.07 0.10 -0.55 8.43 8.05 2z9nD1 GLY 7 HA2 -0.01 0.10 0.37 -0.51 4.01 3.96 2z9nD1 GLY 7 HA3 -0.02 -0.04 0.31 -0.51 4.01 3.75 2z9nD1 SER 8 H -0.03 0.14 0.12 -0.55 8.46 8.14 2z9nD1 SER 8 HA 0.00 0.27 1.09 -0.75 4.49 5.09 2z9nD1 SER 8 HB2 -0.02 -0.03 -0.04 -0.04 3.95 3.82 2z9nD1 SER 8 HB3 -0.03 -0.03 -0.10 -0.04 3.93 3.73 2z9nD1 ILE 9 H 0.01 0.25 0.12 -0.55 8.25 8.08 2z9nD1 ILE 9 HA -0.08 0.18 0.90 -0.75 4.18 4.42 2z9nD1 ILE 9 HB 0.07 -0.00 -0.04 -0.04 1.89 1.88 2z9nD1 ILE 9 HG12 -0.08 -0.00 -0.23 -0.04 1.49 1.14 2z9nD1 ILE 9 HG13 -0.00 -0.06 -0.36 -0.04 1.21 0.75 2z9nD1 ILE 9 HG23 0.14 0.03 -0.24 -0.04 0.93 0.81 2z9nD1 ILE 9 HD13 0.06 0.01 -0.14 -0.04 0.88 0.77 2z9nD1 VAL 10 H -0.21 0.70 0.35 -0.55 8.24 8.53 2z9nD1 VAL 10 HA -0.03 0.11 0.56 -0.75 4.13 4.02 2z9nD1 VAL 10 HB -0.48 -0.09 0.19 -0.04 2.12 1.70 2z9nD1 VAL 10 HG13 0.29 0.07 -0.09 -0.04 0.97 1.20 2z9nD1 VAL 10 HG23 -0.43 -0.01 -0.04 -0.04 0.95 0.43 2z9nD1 PRO 11 HA 0.10 0.08 0.43 -0.51 4.44 4.54 2z9nD1 PRO 11 HB2 0.03 -0.06 -0.06 -0.04 2.28 2.15 2z9nD1 PRO 11 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 2z9nD1 PRO 11 HG2 0.03 0.05 0.07 -0.04 2.03 2.14 2z9nD1 PRO 11 HG3 0.04 0.12 0.10 -0.04 2.03 2.25 2z9nD1 PRO 11 HD2 0.06 0.04 0.19 -0.04 3.68 3.93 2z9nD1 PRO 11 HD3 0.03 0.29 0.39 -0.04 3.65 4.31 2z9nD1 ARG 12 H 0.02 0.17 0.17 -0.55 8.46 8.27 2z9nD1 ARG 12 HA -0.38 0.16 0.48 -0.75 4.34 3.84 2z9nD1 ARG 12 HB2 -0.15 -0.07 0.17 -0.04 1.90 1.80 2z9nD1 ARG 12 HB3 -0.42 0.07 -0.00 -0.04 1.80 1.40 2z9nD1 ARG 12 HG2 0.08 0.18 0.08 -0.04 1.67 1.97 2z9nD1 ARG 12 HG3 0.05 -0.09 0.08 -0.04 1.67 1.67 2z9nD1 ARG 12 HD2 -0.02 0.10 0.01 -0.04 3.22 3.26 2z9nD1 ARG 12 HD3 -0.06 -0.07 0.03 -0.04 3.22 3.08 2z9nD1 ARG 13 H -0.15 0.11 -0.05 -0.55 8.46 7.82 2z9nD1 ARG 13 HA -0.24 0.14 0.33 -0.75 4.34 3.82 2z9nD1 ARG 13 HB2 -0.08 0.05 0.15 -0.04 1.90 1.98 2z9nD1 ARG 13 HB3 -0.11 0.05 0.07 -0.04 1.80 1.77 2z9nD1 ARG 13 HG2 -0.05 0.05 0.01 -0.04 1.67 1.64 2z9nD1 ARG 13 HG3 -0.06 -0.14 0.03 -0.04 1.67 1.45 2z9nD1 ARG 13 HD2 -0.02 -0.04 -0.16 -0.04 3.22 2.97 2z9nD1 ARG 13 HD3 -0.03 0.05 -0.33 -0.04 3.22 2.87 2z9nD1 GLU 14 H -0.10 0.28 -0.98 -0.55 8.60 7.25 2z9nD1 GLU 14 HA 0.02 0.20 0.87 -0.75 4.29 4.63 2z9nD1 GLU 14 HB2 0.06 -0.05 -0.04 -0.04 2.09 2.02 2z9nD1 GLU 14 HB3 0.18 0.12 0.01 -0.04 1.99 2.25 2z9nD1 GLU 14 HG2 0.14 -0.01 -0.11 -0.04 2.34 2.31 2z9nD1 GLU 14 HG3 0.07 0.02 0.08 -0.04 2.34 2.46 2z9nD1 TRP 15 H -0.07 0.33 0.14 -0.55 7.97 7.82 2z9nD1 TRP 15 HA 0.07 0.17 0.86 -0.75 4.62 4.96 2z9nD1 TRP 15 HB2 0.06 0.13 0.27 -0.04 3.23 3.65 2z9nD1 TRP 15 HB3 0.22 -0.09 0.12 -0.04 3.23 3.44 2z9nD1 TRP 15 HD1 0.13 0.07 0.00 -0.04 7.22 7.38 2z9nD1 TRP 15 HE1 0.05 0.03 -0.12 -0.04 10.20 10.13 2z9nD1 TRP 15 HE3 0.00 0.05 -0.09 -0.04 7.59 7.52 2z9nD1 TRP 15 HZ2 -0.01 0.46 0.14 -0.04 7.44 7.98 2z9nD1 TRP 15 HZ3 -0.00 -0.04 -0.17 -0.04 7.13 6.87 2z9nD1 TRP 15 HH2 -0.00 -0.05 -0.00 -0.04 7.19 7.09 2z9nD1 ARG 16 H -0.25 0.08 -0.29 -0.55 8.46 7.45 2z9nD1 ARG 16 HA -0.19 0.03 0.18 -0.75 4.34 3.60 2z9nD1 ARG 16 HB2 0.02 -0.03 -0.64 -0.04 1.90 1.21 2z9nD1 ARG 16 HB3 0.01 0.05 0.13 -0.04 1.80 1.95 2z9nD1 ARG 16 HG2 -0.04 -0.01 0.06 -0.04 1.67 1.63 2z9nD1 ARG 16 HG3 -0.05 0.00 -0.01 -0.04 1.67 1.57 2z9nD1 ARG 16 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 2z9nD1 ARG 16 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2z9nD1 ALA 17 H -1.33 0.08 -0.19 -0.55 8.40 6.42 2z9nD1 ALA 17 HA -0.33 -0.06 0.27 -0.75 4.34 3.46 2z9nD1 ALA 17 HB3 -1.33 -0.02 0.05 -0.04 1.41 0.07 2z9nD1 LEU 18 H -0.08 -0.04 0.12 -0.55 8.37 7.83 2z9nD1 LEU 18 HA -0.07 0.10 0.53 -0.75 4.35 4.16 2z9nD1 LEU 18 HB2 -0.00 -0.00 -0.03 -0.04 1.64 1.57 2z9nD1 LEU 18 HB3 -0.02 0.02 0.11 -0.04 1.64 1.71 2z9nD1 LEU 18 HG 0.00 -0.04 0.04 -0.04 1.64 1.60 2z9nD1 LEU 18 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 2z9nD1 LEU 18 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 2z9nD1 ALA 19 H -0.04 0.07 0.11 -0.55 8.40 7.99 2z9nD1 ALA 19 HA -0.07 0.00 0.44 -0.75 4.34 3.96 2z9nD1 ALA 19 HB3 -0.03 0.01 0.10 -0.04 1.41 1.44 2z9nD1 SER 20 H -0.04 0.02 0.18 -0.55 8.46 8.07 2z9nD1 SER 20 HA 0.00 0.15 0.58 -0.75 4.49 4.47 2z9nD1 SER 20 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.02 2z9nD1 SER 20 HB3 -0.02 0.01 0.07 -0.04 3.93 3.95 2z9nD1 GLU 21 H 0.01 0.32 0.31 -0.55 8.60 8.69 2z9nD1 GLU 21 HA 0.00 0.20 0.93 -0.75 4.29 4.66 2z9nD1 GLU 21 HB2 0.02 -0.05 0.21 -0.04 2.09 2.23 2z9nD1 GLU 21 HB3 0.01 -0.07 0.13 -0.04 1.99 2.03 2z9nD1 GLU 21 HG2 0.01 0.15 -0.28 -0.04 2.34 2.18 2z9nD1 GLU 21 HG3 0.03 0.01 -0.01 -0.04 2.34 2.32 2z9nD1 CYS 22 H -0.01 -0.01 0.06 -0.55 8.50 8.00 2z9nD1 CYS 22 HA -0.02 0.08 0.63 -0.75 4.58 4.51 2z9nD1 CYS 22 HB2 -0.03 0.10 -0.07 -0.04 2.97 2.93 2z9nD1 CYS 22 HB3 -0.05 -0.01 0.06 -0.04 2.97 2.94 2z9nD1 ARG 23 H -0.02 -0.00 0.22 -0.55 8.46 8.11 2z9nD1 ARG 23 HA -0.01 0.24 0.86 -0.75 4.34 4.68 2z9nD1 ARG 23 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 2z9nD1 ARG 23 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 2z9nD1 ARG 23 HG2 -0.00 -0.00 -0.02 -0.04 1.67 1.60 2z9nD1 ARG 23 HG3 -0.01 0.08 -0.34 -0.04 1.67 1.37 2z9nD1 ARG 23 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2z9nD1 ARG 23 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2z9nD1 GLU 24 H -0.03 -0.07 0.13 -0.55 8.60 8.09 2z9nD1 GLU 24 HA -0.01 0.04 0.47 -0.75 4.29 4.03 2z9nD1 GLU 24 HB2 -0.04 -0.06 0.16 -0.04 2.09 2.10 2z9nD1 GLU 24 HB3 -0.03 0.04 -0.05 -0.04 1.99 1.91 2z9nD1 GLU 24 HG2 -0.02 0.06 0.05 -0.04 2.34 2.40 2z9nD1 GLU 24 HG3 -0.03 -0.05 0.05 -0.04 2.34 2.27 2z9nD1 ARG 25 H 0.00 0.10 0.26 -0.55 8.46 8.27 2z9nD1 ARG 25 HA 0.02 0.20 0.94 -0.75 4.34 4.75 2z9nD1 ARG 25 HB2 0.01 -0.00 0.15 -0.04 1.90 2.02 2z9nD1 ARG 25 HB3 0.01 -0.07 0.14 -0.04 1.80 1.84 2z9nD1 ARG 25 HG2 0.02 -0.07 0.04 -0.04 1.67 1.62 2z9nD1 ARG 25 HG3 0.04 0.29 0.18 -0.04 1.67 2.14 2z9nD1 ARG 25 HD2 0.03 0.02 0.03 -0.04 3.22 3.25 2z9nD1 ARG 25 HD3 0.02 -0.07 0.04 -0.04 3.22 3.16 2z9nD1 LEU 26 H 0.05 0.66 0.09 -0.55 8.37 8.62 2z9nD1 LEU 26 HA 0.05 0.09 0.47 -0.75 4.35 4.20 2z9nD1 LEU 26 HB2 0.10 -0.11 -0.27 -0.04 1.64 1.33 2z9nD1 LEU 26 HB3 0.10 0.05 -0.18 -0.04 1.64 1.57 2z9nD1 LEU 26 HG 0.09 -0.08 -0.56 -0.04 1.64 1.05 2z9nD1 LEU 26 HD13 0.18 0.05 -0.18 -0.04 0.93 0.94 2z9nD1 LEU 26 HD23 0.09 0.05 -0.03 -0.04 0.89 0.96 2z9nD1 THR 27 H 0.05 0.24 0.12 -0.55 8.28 8.14 2z9nD1 THR 27 HA 0.03 0.11 0.85 -0.75 4.39 4.62 2z9nD1 THR 27 HB 0.02 0.01 -0.01 -0.04 4.32 4.30 2z9nD1 THR 27 HG23 0.03 -0.00 0.13 -0.04 1.22 1.34 2z9nD1 ARG 28 H 0.03 0.16 0.08 -0.55 8.46 8.17 2z9nD1 ARG 28 HA 0.03 0.13 0.70 -0.75 4.34 4.45 2z9nD1 ARG 28 HB2 -0.02 0.15 0.08 -0.04 1.90 2.06 2z9nD1 ARG 28 HB3 0.04 -0.01 -0.08 -0.04 1.80 1.71 2z9nD1 ARG 28 HG2 0.02 -0.08 0.11 -0.04 1.67 1.68 2z9nD1 ARG 28 HG3 -0.01 0.06 -0.05 -0.04 1.67 1.63 2z9nD1 ARG 28 HD2 0.05 -0.02 -0.09 -0.04 3.22 3.12 2z9nD1 ARG 28 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.11 2z9nD1 PRO 29 HA -0.02 0.25 0.24 -0.51 4.44 4.40 2z9nD1 PRO 29 HB2 -0.01 -0.09 -0.26 -0.04 2.28 1.88 2z9nD1 PRO 29 HB3 -0.04 0.09 -0.29 -0.04 2.02 1.75 2z9nD1 PRO 29 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 2z9nD1 PRO 29 HG3 -0.01 -0.04 0.02 -0.04 2.03 1.96 2z9nD1 PRO 29 HD2 -0.00 0.07 -0.05 -0.04 3.68 3.65 2z9nD1 PRO 29 HD3 -0.02 0.12 0.36 -0.04 3.65 4.07 2z9nD1 VAL 30 H 0.01 0.81 0.38 -0.55 8.24 8.90 2z9nD1 VAL 30 HA 0.09 0.16 0.62 -0.75 4.13 4.25 2z9nD1 VAL 30 HB 0.12 -0.05 0.02 -0.04 2.12 2.16 2z9nD1 VAL 30 HG13 0.20 -0.05 -0.22 -0.04 0.97 0.86 2z9nD1 VAL 30 HG23 0.13 0.07 -0.05 -0.04 0.95 1.05 2z9nD1 ARG 31 H 0.12 0.22 0.20 -0.55 8.46 8.45 2z9nD1 ARG 31 HA 0.04 0.18 1.13 -0.75 4.34 4.94 2z9nD1 ARG 31 HB2 -0.09 -0.02 0.02 -0.04 1.90 1.76 2z9nD1 ARG 31 HB3 -0.05 0.04 -0.00 -0.04 1.80 1.74 2z9nD1 ARG 31 HG2 -0.56 0.04 -0.01 -0.04 1.67 1.10 2z9nD1 ARG 31 HG3 -1.03 -0.02 -0.28 -0.04 1.67 0.30 2z9nD1 ARG 31 HD2 -0.31 -0.00 -0.02 -0.04 3.22 2.84 2z9nD1 ARG 31 HD3 -0.23 0.04 -0.03 -0.04 3.22 2.95 2z9nD1 TYR 32 H 0.30 0.18 0.22 -0.55 8.29 8.43 2z9nD1 TYR 32 HA 0.26 0.31 1.21 -0.75 4.56 5.59 2z9nD1 TYR 32 HB2 0.39 0.11 0.18 -0.04 3.06 3.70 2z9nD1 TYR 32 HB3 0.38 -0.03 0.01 -0.04 2.98 3.30 2z9nD1 TYR 32 HD2 0.26 0.17 0.08 -0.04 7.15 7.62 2z9nD1 TYR 32 HE2 0.15 0.01 0.01 -0.04 6.85 6.97 2z9nD1 VAL 33 H 0.33 0.68 0.38 -0.55 8.24 9.08 2z9nD1 VAL 33 HA 0.22 0.17 0.96 -0.75 4.13 4.73 2z9nD1 VAL 33 HB 0.25 -0.00 0.03 -0.04 2.12 2.36 2z9nD1 VAL 33 HG13 0.16 -0.02 -0.18 -0.04 0.97 0.89 2z9nD1 VAL 33 HG23 0.04 0.00 -0.25 -0.04 0.95 0.69 2z9nD1 VAL 34 H 0.13 0.50 0.21 -0.55 8.24 8.53 2z9nD1 VAL 34 HA 0.07 0.23 0.84 -0.75 4.13 4.51 2z9nD1 VAL 34 HB 0.10 -0.07 -0.01 -0.04 2.12 2.10 2z9nD1 VAL 34 HG13 0.01 -0.00 -0.37 -0.04 0.97 0.56 2z9nD1 VAL 34 HG23 0.09 0.02 -0.27 -0.04 0.95 0.74 2z9nD1 VAL 35 H 0.12 0.66 0.25 -0.55 8.24 8.72 2z9nD1 VAL 35 HA 0.15 0.25 0.87 -0.75 4.13 4.66 2z9nD1 VAL 35 HB 0.06 0.02 0.19 -0.04 2.12 2.35 2z9nD1 VAL 35 HG13 0.07 -0.03 -0.15 -0.04 0.97 0.82 2z9nD1 VAL 35 HG23 0.30 0.00 -0.08 -0.04 0.95 1.13 2z9nD1 SER 36 H 0.12 0.67 0.41 -0.55 8.46 9.11 2z9nD1 SER 36 HA 0.27 0.09 0.86 -0.75 4.49 4.95 2z9nD1 SER 36 HB2 0.32 -0.05 0.09 -0.04 3.95 4.26 2z9nD1 SER 36 HB3 -0.05 0.09 -0.09 -0.04 3.93 3.84 2z9nD1 HIS 37 H 0.45 0.37 0.23 -0.55 8.41 8.91 2z9nD1 HIS 37 HA 0.16 0.08 0.76 -0.75 4.63 4.87 2z9nD1 HIS 37 HB2 0.33 0.04 0.16 -0.04 3.26 3.75 2z9nD1 HIS 37 HB3 0.15 0.06 0.03 -0.04 3.20 3.40 2z9nD1 HIS 37 HD2 0.17 -0.31 0.12 -0.04 6.97 6.89 2z9nD1 HIS 37 HE1 0.04 -0.01 -0.12 -0.04 7.75 7.62 2z9nD1 THR 38 H 0.05 0.33 0.12 -0.55 8.28 8.23 2z9nD1 THR 38 HA 0.09 0.12 0.45 -0.75 4.39 4.30 2z9nD1 THR 38 HB 0.03 0.04 0.12 -0.04 4.32 4.46 2z9nD1 THR 38 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 2z9nD1 ALA 39 H -0.50 0.09 -0.21 -0.55 8.40 7.24 2z9nD1 ALA 39 HA -0.52 -0.16 0.46 -0.75 4.34 3.37 2z9nD1 ALA 39 HB3 -0.29 0.05 0.08 -0.04 1.41 1.21 2z9nD1 GLY 40 H -0.09 -0.15 -0.70 -0.55 8.43 6.94 2z9nD1 GLY 40 HA2 -0.06 0.20 0.66 -0.51 4.01 4.29 2z9nD1 GLY 40 HA3 -0.04 -0.03 0.27 -0.51 4.01 3.70 2z9nD1 SER 41 H -0.02 0.13 0.10 -0.55 8.46 8.12 2z9nD1 SER 41 HA 0.03 0.08 0.56 -0.75 4.49 4.40 2z9nD1 SER 41 HB2 0.04 0.11 0.04 -0.04 3.95 4.10 2z9nD1 SER 41 HB3 0.01 0.02 0.09 -0.04 3.93 4.00 2z9nD1 HIS 42 H 0.44 0.09 0.16 -0.55 8.41 8.56 2z9nD1 HIS 42 HA -0.00 0.27 0.58 -0.75 4.63 4.72 2z9nD1 HIS 42 HB2 0.04 -0.09 0.25 -0.04 3.26 3.42 2z9nD1 HIS 42 HB3 -0.03 -0.02 0.20 -0.04 3.20 3.31 2z9nD1 HIS 42 HD2 -0.04 -0.10 0.14 -0.04 6.97 6.92 2z9nD1 HIS 42 HE1 -0.01 0.04 -0.01 -0.04 7.75 7.72 2z9nD1 CYS 43 H 0.06 0.27 0.25 -0.55 8.50 8.53 2z9nD1 CYS 43 HA -0.13 0.14 0.52 -0.75 4.58 4.35 2z9nD1 CYS 43 HB2 -0.06 -0.20 -0.15 -0.04 2.97 2.52 2z9nD1 CYS 43 HB3 -0.06 0.27 -0.25 -0.04 2.97 2.89 2z9nD1 ASP 44 H -0.06 0.17 0.07 -0.55 8.40 8.03 2z9nD1 ASP 44 HA 0.01 0.08 0.56 -0.75 4.63 4.53 2z9nD1 ASP 44 HB2 0.01 0.09 0.17 -0.04 2.71 2.93 2z9nD1 ASP 44 HB3 -0.01 0.06 -0.16 -0.04 2.70 2.55 2z9nD1 THR 45 H 0.00 0.13 0.08 -0.55 8.28 7.94 2z9nD1 THR 45 HA 0.02 0.35 0.67 -0.75 4.39 4.68 2z9nD1 THR 45 HB 0.01 0.13 0.15 -0.04 4.32 4.57 2z9nD1 THR 45 HG23 -0.00 0.04 -0.13 -0.04 1.22 1.08 2z9nD1 PRO 46 HA 0.16 0.03 0.37 -0.51 4.44 4.49 2z9nD1 PRO 46 HB2 0.06 0.07 0.02 -0.04 2.28 2.38 2z9nD1 PRO 46 HB3 0.08 0.10 0.08 -0.04 2.02 2.24 2z9nD1 PRO 46 HG2 0.03 0.13 0.07 -0.04 2.03 2.21 2z9nD1 PRO 46 HG3 0.05 0.07 0.04 -0.04 2.03 2.15 2z9nD1 PRO 46 HD2 0.03 0.15 0.22 -0.04 3.68 4.04 2z9nD1 PRO 46 HD3 0.04 0.20 0.16 -0.04 3.65 4.01 2z9nD1 ALA 47 H 0.04 -0.05 -0.75 -0.55 8.40 7.09 2z9nD1 ALA 47 HA 0.06 0.24 0.63 -0.75 4.34 4.51 2z9nD1 ALA 47 HB3 0.02 0.02 0.02 -0.04 1.41 1.44 2z9nD1 SER 48 H 0.00 0.06 0.08 -0.55 8.46 8.06 2z9nD1 SER 48 HA -0.02 0.18 0.54 -0.75 4.49 4.44 2z9nD1 SER 48 HB2 -0.04 0.09 0.11 -0.04 3.95 4.07 2z9nD1 SER 48 HB3 -0.02 0.09 0.13 -0.04 3.93 4.09 2z9nD1 CYS 49 H -0.03 0.49 -0.08 -0.55 8.50 8.33 2z9nD1 CYS 49 HA -0.18 0.10 0.49 -0.75 4.58 4.23 2z9nD1 CYS 49 HB2 -0.04 0.09 -0.03 -0.04 2.97 2.95 2z9nD1 CYS 49 HB3 -0.50 0.07 -0.10 -0.04 2.97 2.39 2z9nD1 ALA 50 H -0.03 0.26 -0.32 -0.55 8.40 7.76 2z9nD1 ALA 50 HA -0.15 0.01 0.38 -0.75 4.34 3.83 2z9nD1 ALA 50 HB3 0.20 0.07 0.16 -0.04 1.41 1.80 2z9nD1 GLN 51 H -0.03 0.15 -0.64 -0.55 8.47 7.40 2z9nD1 GLN 51 HA 0.05 0.14 0.54 -0.75 4.36 4.33 2z9nD1 GLN 51 HB2 -0.01 0.05 0.22 -0.04 2.15 2.37 2z9nD1 GLN 51 HB3 -0.00 -0.04 0.01 -0.04 2.02 1.94 2z9nD1 GLN 51 HG2 0.04 0.03 0.02 -0.04 2.40 2.45 2z9nD1 GLN 51 HG3 0.02 0.04 0.03 -0.04 2.39 2.44 2z9nD1 GLN 51 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2z9nD1 GLN 51 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2z9nD1 GLN 52 H -0.08 0.68 0.12 -0.55 8.47 8.63 2z9nD1 GLN 52 HA -0.05 -0.03 0.36 -0.75 4.36 3.89 2z9nD1 GLN 52 HB2 -0.12 0.05 0.26 -0.04 2.15 2.29 2z9nD1 GLN 52 HB3 -0.15 -0.04 -0.03 -0.04 2.02 1.76 2z9nD1 GLN 52 HG2 -0.04 -0.01 0.04 -0.04 2.40 2.35 2z9nD1 GLN 52 HG3 -0.05 0.05 -0.14 -0.04 2.39 2.21 2z9nD1 GLN 52 HE21 -0.03 -0.14 0.02 -0.04 6.97 6.79 2z9nD1 GLN 52 HE22 -0.05 -0.05 -0.04 -0.04 7.69 7.51 2z9nD1 ALA 53 H -0.30 0.77 -0.35 -0.55 8.40 7.97 2z9nD1 ALA 53 HA -0.34 -0.08 0.36 -0.75 4.34 3.53 2z9nD1 ALA 53 HB3 -0.93 0.04 0.03 -0.04 1.41 0.51 2z9nD1 GLN 54 H 0.10 0.49 -0.13 -0.55 8.47 8.38 2z9nD1 GLN 54 HA 0.38 -0.03 0.47 -0.75 4.36 4.42 2z9nD1 GLN 54 HB2 0.14 -0.07 -0.00 -0.04 2.15 2.17 2z9nD1 GLN 54 HB3 0.30 0.01 0.05 -0.04 2.02 2.35 2z9nD1 GLN 54 HG2 0.24 0.29 0.33 -0.04 2.40 3.22 2z9nD1 GLN 54 HG3 0.10 0.08 0.23 -0.04 2.39 2.77 2z9nD1 GLN 54 HE21 0.08 -0.07 -0.03 -0.04 6.97 6.92 2z9nD1 GLN 54 HE22 0.11 -0.07 -0.02 -0.04 7.69 7.67 2z9nD1 ASN 55 H 0.03 0.44 -0.26 -0.55 8.53 8.19 2z9nD1 ASN 55 HA 0.05 0.02 0.42 -0.75 4.76 4.50 2z9nD1 ASN 55 HB2 -0.00 0.10 0.27 -0.04 2.88 3.20 2z9nD1 ASN 55 HB3 0.01 -0.05 0.05 -0.04 2.79 2.77 2z9nD1 ASN 55 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 2z9nD1 ASN 55 HD22 -0.02 -0.02 0.06 -0.04 7.74 7.72 2z9nD1 VAL 56 H 0.00 0.45 0.03 -0.55 8.24 8.18 2z9nD1 VAL 56 HA 0.12 -0.03 0.31 -0.75 4.13 3.78 2z9nD1 VAL 56 HB -0.07 0.26 0.15 -0.04 2.12 2.42 2z9nD1 VAL 56 HG13 -0.09 -0.03 -0.07 -0.04 0.97 0.73 2z9nD1 VAL 56 HG23 0.00 0.01 0.09 -0.04 0.95 1.01 2z9nD1 GLN 57 H 0.08 0.33 -0.55 -0.55 8.47 7.78 2z9nD1 GLN 57 HA 0.04 -0.08 0.44 -0.75 4.36 4.01 2z9nD1 GLN 57 HB2 0.32 0.14 0.16 -0.04 2.15 2.73 2z9nD1 GLN 57 HB3 0.19 0.08 0.14 -0.04 2.02 2.39 2z9nD1 GLN 57 HG2 0.16 -0.09 0.02 -0.04 2.40 2.45 2z9nD1 GLN 57 HG3 0.37 0.01 0.06 -0.04 2.39 2.78 2z9nD1 GLN 57 HE21 -0.04 0.23 0.00 -0.04 6.97 7.12 2z9nD1 GLN 57 HE22 0.09 -0.13 -0.01 -0.04 7.69 7.60 2z9nD1 SER 58 H 0.12 0.76 0.19 -0.55 8.46 8.98 2z9nD1 SER 58 HA 0.09 -0.02 0.41 -0.75 4.49 4.22 2z9nD1 SER 58 HB2 0.08 -0.07 0.08 -0.04 3.95 4.00 2z9nD1 SER 58 HB3 0.07 0.02 0.17 -0.04 3.93 4.16 2z9nD1 TYR 59 H 0.22 0.55 -0.25 -0.55 8.29 8.26 2z9nD1 TYR 59 HA 0.03 -0.03 0.38 -0.75 4.56 4.19 2z9nD1 TYR 59 HB2 0.05 -0.03 0.03 -0.04 3.06 3.08 2z9nD1 TYR 59 HB3 0.14 0.14 0.06 -0.04 2.98 3.28 2z9nD1 TYR 59 HD2 0.12 -0.02 0.05 -0.04 7.15 7.26 2z9nD1 TYR 59 HE2 -0.04 0.01 -0.01 -0.04 6.85 6.77 2z9nD1 HIS 60 H 0.19 0.47 -0.11 -0.55 8.41 8.42 2z9nD1 HIS 60 HA -0.58 0.04 0.61 -0.75 4.63 3.94 2z9nD1 HIS 60 HB2 0.12 0.06 0.10 -0.04 3.26 3.50 2z9nD1 HIS 60 HB3 0.33 -0.02 0.07 -0.04 3.20 3.54 2z9nD1 HIS 60 HD2 -0.16 -0.09 -0.04 -0.04 6.97 6.63 2z9nD1 HIS 60 HE1 -0.14 -0.03 0.04 -0.04 7.75 7.58 2z9nD1 VAL 61 H 0.11 0.59 -0.12 -0.55 8.24 8.27 2z9nD1 VAL 61 HA 0.14 0.24 0.57 -0.75 4.13 4.33 2z9nD1 VAL 61 HB 0.12 -0.14 -0.19 -0.04 2.12 1.87 2z9nD1 VAL 61 HG13 0.08 0.07 -0.05 -0.04 0.97 1.03 2z9nD1 VAL 61 HG23 0.07 0.07 -0.21 -0.04 0.95 0.84 2z9nD1 ARG 62 H 0.05 0.65 0.21 -0.55 8.46 8.83 2z9nD1 ARG 62 HA 0.02 0.22 0.82 -0.75 4.34 4.65 2z9nD1 ARG 62 HB2 0.03 -0.01 -0.02 -0.04 1.90 1.86 2z9nD1 ARG 62 HB3 0.03 -0.01 0.06 -0.04 1.80 1.85 2z9nD1 ARG 62 HG2 0.06 0.07 0.26 -0.04 1.67 2.03 2z9nD1 ARG 62 HG3 0.06 -0.05 0.01 -0.04 1.67 1.65 2z9nD1 ARG 62 HD2 0.05 -0.06 0.03 -0.04 3.22 3.20 2z9nD1 ARG 62 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 2z9nD1 ASN 63 H 0.03 0.24 0.07 -0.55 8.53 8.32 2z9nD1 ASN 63 HA 0.00 0.05 0.41 -0.75 4.76 4.47 2z9nD1 ASN 63 HB2 0.08 0.33 0.36 -0.04 2.88 3.62 2z9nD1 ASN 63 HB3 0.06 -0.02 0.04 -0.04 2.79 2.84 2z9nD1 ASN 63 HD21 0.10 -0.03 0.00 -0.04 7.03 7.06 2z9nD1 ASN 63 HD22 0.48 -0.01 0.05 -0.04 7.74 8.22 2z9nD1 LEU 64 H -0.32 0.40 0.01 -0.55 8.37 7.92 2z9nD1 LEU 64 HA -0.32 0.05 0.47 -0.75 4.35 3.80 2z9nD1 LEU 64 HB2 -0.94 0.17 0.17 -0.04 1.64 1.00 2z9nD1 LEU 64 HB3 -1.11 -0.05 0.12 -0.04 1.64 0.56 2z9nD1 LEU 64 HG -1.02 0.20 0.14 -0.04 1.64 0.92 2z9nD1 LEU 64 HD13 -1.54 -0.03 0.05 -0.04 0.93 -0.63 2z9nD1 LEU 64 HD23 -0.45 -0.03 -0.04 -0.04 0.89 0.33 2z9nD1 GLY 65 H -0.10 0.05 -0.76 -0.55 8.43 7.08 2z9nD1 GLY 65 HA2 0.02 0.13 0.23 -0.51 4.01 3.88 2z9nD1 GLY 65 HA3 0.01 0.07 0.65 -0.51 4.01 4.23 2z9nD1 TRP 66 H 0.04 0.15 -0.14 -0.55 7.97 7.48 2z9nD1 TRP 66 HA -0.02 0.01 0.34 -0.75 4.62 4.20 2z9nD1 TRP 66 HB2 -0.02 0.36 0.03 -0.04 3.23 3.56 2z9nD1 TRP 66 HB3 -0.01 -0.14 0.05 -0.04 3.23 3.09 2z9nD1 TRP 66 HD1 -0.04 0.05 -0.14 -0.04 7.22 7.05 2z9nD1 TRP 66 HE1 -0.06 -0.00 -0.02 -0.04 10.20 10.08 2z9nD1 TRP 66 HE3 -0.04 -0.05 0.09 -0.04 7.59 7.55 2z9nD1 TRP 66 HZ2 -0.10 -0.02 -0.01 -0.04 7.44 7.27 2z9nD1 TRP 66 HZ3 -0.32 -0.05 0.13 -0.04 7.13 6.85 2z9nD1 TRP 66 HH2 -0.17 -0.02 -0.02 -0.04 7.19 6.94 2z9nD1 CYS 67 H 0.07 0.08 0.12 -0.55 8.50 8.22 2z9nD1 CYS 67 HA 0.07 0.26 0.57 -0.75 4.58 4.72 2z9nD1 CYS 67 HB2 0.01 -0.23 -0.09 -0.04 2.97 2.62 2z9nD1 CYS 67 HB3 0.01 0.09 -0.01 -0.04 2.97 3.02 2z9nD1 ASP 68 H 0.15 0.25 -0.18 -0.55 8.40 8.07 2z9nD1 ASP 68 HA 0.09 0.08 0.21 -0.75 4.63 4.26 2z9nD1 ASP 68 HB2 0.03 0.08 0.20 -0.04 2.71 2.98 2z9nD1 ASP 68 HB3 0.02 0.02 -0.22 -0.04 2.70 2.48 2z9nD1 VAL 69 H 0.15 0.14 0.03 -0.55 8.24 8.00 2z9nD1 VAL 69 HA 0.10 -0.02 0.33 -0.75 4.13 3.79 2z9nD1 VAL 69 HB 0.20 -0.00 0.08 -0.04 2.12 2.36 2z9nD1 VAL 69 HG13 0.18 0.06 -0.06 -0.04 0.97 1.11 2z9nD1 VAL 69 HG23 0.04 -0.05 -0.12 -0.04 0.95 0.77 2z9nD1 GLY 70 H 0.45 0.06 0.20 -0.55 8.43 8.60 2z9nD1 GLY 70 HA2 -0.04 0.03 0.45 -0.51 4.01 3.93 2z9nD1 GLY 70 HA3 0.14 0.08 0.41 -0.51 4.01 4.13 2z9nD1 TYR 71 H -0.07 -0.03 -0.25 -0.55 8.29 7.38 2z9nD1 TYR 71 HA 0.04 0.10 0.52 -0.75 4.56 4.46 2z9nD1 TYR 71 HB2 -0.03 -0.06 -0.16 -0.04 3.06 2.76 2z9nD1 TYR 71 HB3 -0.04 0.24 0.07 -0.04 2.98 3.21 2z9nD1 TYR 71 HD2 -0.00 0.02 -0.16 -0.04 7.15 6.97 2z9nD1 TYR 71 HE2 0.12 0.02 -0.07 -0.04 6.85 6.88 2z9nD1 ASN 72 H 0.04 0.48 0.37 -0.55 8.53 8.88 2z9nD1 ASN 72 HA -0.18 -0.04 0.67 -0.75 4.76 4.45 2z9nD1 ASN 72 HB2 0.07 -0.08 0.04 -0.04 2.88 2.87 2z9nD1 ASN 72 HB3 -0.14 0.17 -0.02 -0.04 2.79 2.76 2z9nD1 ASN 72 HD21 0.09 0.21 0.05 -0.04 7.03 7.35 2z9nD1 ASN 72 HD22 -0.01 0.42 0.02 -0.04 7.74 8.13 2z9nD1 PHE 73 H 0.04 0.47 0.16 -0.55 8.34 8.46 2z9nD1 PHE 73 HA -0.13 0.10 0.75 -0.75 4.62 4.60 2z9nD1 PHE 73 HB2 -0.24 -0.05 -0.11 -0.04 3.15 2.71 2z9nD1 PHE 73 HB3 -0.23 0.03 -0.15 -0.04 3.06 2.67 2z9nD1 PHE 73 HD2 -0.36 -0.02 -0.33 -0.04 7.28 6.52 2z9nD1 PHE 73 HE2 -0.85 0.05 -0.28 -0.04 7.38 6.26 2z9nD1 PHE 73 HZ -1.51 -0.03 -0.12 -0.04 7.32 5.62 2z9nD1 LEU 74 H -0.03 0.82 0.26 -0.55 8.37 8.88 2z9nD1 LEU 74 HA -0.19 0.19 0.99 -0.75 4.35 4.59 2z9nD1 LEU 74 HB2 -0.21 0.03 0.12 -0.04 1.64 1.53 2z9nD1 LEU 74 HB3 -0.22 -0.03 0.02 -0.04 1.64 1.37 2z9nD1 LEU 74 HG -0.09 -0.06 -0.27 -0.04 1.64 1.17 2z9nD1 LEU 74 HD13 -0.31 0.03 -0.11 -0.04 0.93 0.50 2z9nD1 LEU 74 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.60 2z9nD1 ILE 75 H -0.25 0.72 0.40 -0.55 8.25 8.57 2z9nD1 ILE 75 HA -0.13 0.16 0.89 -0.75 4.18 4.34 2z9nD1 ILE 75 HB -0.92 -0.08 0.05 -0.04 1.89 0.90 2z9nD1 ILE 75 HG12 -0.49 0.01 -0.27 -0.04 1.49 0.70 2z9nD1 ILE 75 HG13 -0.79 0.01 -0.18 -0.04 1.21 0.21 2z9nD1 ILE 75 HG23 -0.36 0.02 -0.18 -0.04 0.93 0.36 2z9nD1 ILE 75 HD13 -0.21 0.03 -0.37 -0.04 0.88 0.29 2z9nD1 GLY 76 H 0.04 0.58 0.28 -0.55 8.43 8.78 2z9nD1 GLY 76 HA2 0.01 0.21 0.99 -0.51 4.01 4.71 2z9nD1 GLY 76 HA3 0.11 0.00 0.37 -0.51 4.01 3.99 2z9nD1 GLU 77 H 0.09 0.31 0.29 -0.55 8.60 8.73 2z9nD1 GLU 77 HA 0.12 0.06 0.57 -0.75 4.29 4.29 2z9nD1 GLU 77 HB2 0.10 0.44 0.31 -0.04 2.09 2.90 2z9nD1 GLU 77 HB3 0.13 -0.00 0.24 -0.04 1.99 2.32 2z9nD1 GLU 77 HG2 0.27 -0.04 0.07 -0.04 2.34 2.60 2z9nD1 GLU 77 HG3 0.27 0.04 0.20 -0.04 2.34 2.81 2z9nD1 ASP 78 H 0.07 -0.06 -0.56 -0.55 8.40 7.30 2z9nD1 ASP 78 HA 0.04 0.21 0.44 -0.75 4.63 4.57 2z9nD1 ASP 78 HB2 0.06 0.08 -0.15 -0.04 2.71 2.66 2z9nD1 ASP 78 HB3 0.06 -0.17 -0.25 -0.04 2.70 2.29 2z9nD1 GLY 79 H 0.05 0.32 -0.48 -0.55 8.43 7.78 2z9nD1 GLY 79 HA2 0.02 -0.01 0.00 -0.51 4.01 3.52 2z9nD1 GLY 79 HA3 0.02 0.16 0.53 -0.51 4.01 4.22 2z9nD1 LEU 80 H 0.05 -0.03 -0.07 -0.55 8.37 7.77 2z9nD1 LEU 80 HA -0.08 0.31 0.98 -0.75 4.35 4.80 2z9nD1 LEU 80 HB2 -0.09 -0.14 -0.10 -0.04 1.64 1.26 2z9nD1 LEU 80 HB3 -0.30 0.09 -0.06 -0.04 1.64 1.33 2z9nD1 LEU 80 HG -0.01 -0.01 -0.53 -0.04 1.64 1.05 2z9nD1 LEU 80 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.73 2z9nD1 LEU 80 HD23 -0.05 0.15 -0.04 -0.04 0.89 0.90 2z9nD1 VAL 81 H -0.15 0.36 0.21 -0.55 8.24 8.11 2z9nD1 VAL 81 HA -0.07 0.10 0.77 -0.75 4.13 4.18 2z9nD1 VAL 81 HB -0.11 0.06 0.13 -0.04 2.12 2.16 2z9nD1 VAL 81 HG13 -0.08 -0.01 -0.28 -0.04 0.97 0.56 2z9nD1 VAL 81 HG23 -0.14 -0.02 -0.11 -0.04 0.95 0.64 2z9nD1 TYR 82 H 0.10 1.01 0.40 -0.55 8.29 9.25 2z9nD1 TYR 82 HA -0.10 0.13 0.98 -0.75 4.56 4.83 2z9nD1 TYR 82 HB2 -0.43 -0.07 0.11 -0.04 3.06 2.64 2z9nD1 TYR 82 HB3 -0.89 0.12 -0.03 -0.04 2.98 2.13 2z9nD1 TYR 82 HD2 -0.39 0.09 -0.06 -0.04 7.15 6.75 2z9nD1 TYR 82 HE2 -0.05 -0.03 -0.08 -0.04 6.85 6.65 2z9nD1 GLU 83 H 0.15 0.58 0.18 -0.55 8.60 8.96 2z9nD1 GLU 83 HA -0.15 -0.06 0.43 -0.75 4.29 3.75 2z9nD1 GLU 83 HB2 0.10 -0.02 0.03 -0.04 2.09 2.16 2z9nD1 GLU 83 HB3 0.28 -0.01 0.14 -0.04 1.99 2.36 2z9nD1 GLU 83 HG2 0.01 0.24 -0.26 -0.04 2.34 2.29 2z9nD1 GLU 83 HG3 -0.29 -0.07 -0.11 -0.04 2.34 1.83 2z9nD1 GLY 84 H -0.63 0.34 0.35 -0.55 8.43 7.94 2z9nD1 GLY 84 HA2 0.05 0.03 0.48 -0.51 4.01 4.06 2z9nD1 GLY 84 HA3 -0.14 -0.07 -0.23 -0.51 4.01 3.07 2z9nD1 ARG 85 H -0.16 0.27 0.41 -0.55 8.46 8.43 2z9nD1 ARG 85 HA -0.05 0.16 0.88 -0.75 4.34 4.57 2z9nD1 ARG 85 HB2 -0.04 -0.05 0.07 -0.04 1.90 1.85 2z9nD1 ARG 85 HB3 -0.01 0.00 -0.07 -0.04 1.80 1.68 2z9nD1 ARG 85 HG2 -0.03 0.23 -0.31 -0.04 1.67 1.52 2z9nD1 ARG 85 HG3 -0.05 0.03 -0.20 -0.04 1.67 1.41 2z9nD1 ARG 85 HD2 -0.01 -0.15 -0.27 -0.04 3.22 2.74 2z9nD1 ARG 85 HD3 -0.03 0.02 -0.38 -0.04 3.22 2.79 2z9nD1 GLY 86 H -0.63 0.27 -0.11 -0.55 8.43 7.41 2z9nD1 GLY 86 HA2 -0.79 -0.01 0.27 -0.51 4.01 2.97 2z9nD1 GLY 86 HA3 -0.17 0.08 0.42 -0.51 4.01 3.84 2z9nD1 TRP 87 H 0.21 0.12 0.11 -0.55 7.97 7.85 2z9nD1 TRP 87 HA 0.25 0.09 0.45 -0.75 4.62 4.65 2z9nD1 TRP 87 HB2 0.12 -0.01 0.06 -0.04 3.23 3.35 2z9nD1 TRP 87 HB3 0.09 0.09 -0.05 -0.04 3.23 3.32 2z9nD1 TRP 87 HD1 0.13 0.02 -0.04 -0.04 7.22 7.29 2z9nD1 TRP 87 HE1 -0.03 0.01 -0.11 -0.04 10.20 10.02 2z9nD1 TRP 87 HE3 0.13 0.07 -0.04 -0.04 7.59 7.70 2z9nD1 TRP 87 HZ2 -0.32 0.07 -0.05 -0.04 7.44 7.10 2z9nD1 TRP 87 HZ3 -0.09 0.01 -0.14 -0.04 7.13 6.86 2z9nD1 TRP 87 HH2 -0.31 0.04 -0.16 -0.04 7.19 6.72 2z9nD1 ASN 88 H 0.19 0.03 -0.10 -0.55 8.53 8.11 2z9nD1 ASN 88 HA 0.16 0.32 1.04 -0.75 4.76 5.53 2z9nD1 ASN 88 HB2 0.08 0.02 0.14 -0.04 2.88 3.08 2z9nD1 ASN 88 HB3 0.10 0.09 0.01 -0.04 2.79 2.95 2z9nD1 ASN 88 HD21 0.10 -0.03 -0.03 -0.04 7.03 7.02 2z9nD1 ASN 88 HD22 0.07 0.06 -0.06 -0.04 7.74 7.76 2z9nD1 ILE 89 H 0.07 0.21 -0.20 -0.55 8.25 7.78 2z9nD1 ILE 89 HA 0.03 0.24 1.10 -0.75 4.18 4.79 2z9nD1 ILE 89 HB 0.00 0.23 0.08 -0.04 1.89 2.16 2z9nD1 ILE 89 HG12 0.01 0.14 -0.15 -0.04 1.49 1.45 2z9nD1 ILE 89 HG13 0.03 -0.14 -0.28 -0.04 1.21 0.77 2z9nD1 ILE 89 HG23 -0.02 -0.01 -0.27 -0.04 0.93 0.59 2z9nD1 ILE 89 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.74 2z9nD1 LYS 90 H 0.01 0.45 0.01 -0.55 8.42 8.33 2z9nD1 LYS 90 HA 0.04 0.08 0.35 -0.75 4.32 4.03 2z9nD1 LYS 90 HB2 -0.01 -0.00 -0.20 -0.04 1.87 1.62 2z9nD1 LYS 90 HB3 -0.05 -0.10 -0.07 -0.04 1.79 1.53 2z9nD1 LYS 90 HG2 -0.04 0.12 -0.24 -0.04 1.46 1.26 2z9nD1 LYS 90 HG3 0.01 0.05 -0.06 -0.04 1.46 1.42 2z9nD1 LYS 90 HD2 -0.03 -0.03 -0.18 -0.04 1.69 1.40 2z9nD1 LYS 90 HD3 -0.03 -0.02 -0.12 -0.04 1.68 1.48 2z9nD1 LYS 90 HE2 -0.08 -0.07 -0.13 -0.04 2.99 2.68 2z9nD1 LYS 90 HE3 -0.10 0.06 -0.20 -0.04 2.99 2.71 2z9nD1 GLY 91 H 0.07 0.16 0.22 -0.55 8.43 8.34 2z9nD1 GLY 91 HA2 -0.07 0.20 0.73 -0.51 4.01 4.36 2z9nD1 GLY 91 HA3 0.12 -0.01 0.34 -0.51 4.01 3.94 2z9nD1 ALA 92 H -0.22 0.47 0.17 -0.55 8.40 8.27 2z9nD1 ALA 92 HA -0.37 0.11 0.79 -0.75 4.34 4.12 2z9nD1 ALA 92 HB3 -1.20 0.00 0.12 -0.04 1.41 0.29 2z9nD1 HIS 93 H -0.44 0.06 -0.06 -0.55 8.41 7.43 2z9nD1 HIS 93 HA -0.03 0.19 0.75 -0.75 4.63 4.80 2z9nD1 HIS 93 HB2 0.01 -0.02 -0.08 -0.04 3.26 3.13 2z9nD1 HIS 93 HB3 -0.09 0.05 -0.41 -0.04 3.20 2.70 2z9nD1 HIS 93 HD2 -0.01 0.01 -0.45 -0.04 6.97 6.48 2z9nD1 HIS 93 HE1 0.10 0.22 -0.25 -0.04 7.75 7.77 2z9nD1 ALA 94 H -0.29 0.04 0.00 -0.55 8.40 7.60 2z9nD1 ALA 94 HA 0.16 0.21 0.62 -0.75 4.34 4.57 2z9nD1 ALA 94 HB3 0.10 0.03 -0.11 -0.04 1.41 1.38 2z9nD1 GLY 95 H 0.05 0.08 -0.07 -0.55 8.43 7.94 2z9nD1 GLY 95 HA2 0.05 0.09 0.35 -0.51 4.01 3.99 2z9nD1 GLY 95 HA3 0.10 0.15 0.39 -0.51 4.01 4.15 2z9nD1 PRO 96 HA -0.04 0.09 0.41 -0.51 4.44 4.40 2z9nD1 PRO 96 HB2 -0.02 0.08 0.03 -0.04 2.28 2.32 2z9nD1 PRO 96 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 2z9nD1 PRO 96 HG2 0.01 0.06 0.06 -0.04 2.03 2.12 2z9nD1 PRO 96 HG3 0.01 0.06 0.07 -0.04 2.03 2.14 2z9nD1 PRO 96 HD2 0.05 0.12 0.23 -0.04 3.68 4.05 2z9nD1 PRO 96 HD3 0.02 0.12 0.18 -0.04 3.65 3.93 2z9nD1 THR 97 H 0.05 0.09 -0.23 -0.55 8.28 7.64 2z9nD1 THR 97 HA -0.16 0.17 0.65 -0.75 4.39 4.30 2z9nD1 THR 97 HB 0.02 0.03 0.06 -0.04 4.32 4.39 2z9nD1 THR 97 HG23 -0.59 0.01 -0.07 -0.04 1.22 0.53 2z9nD1 TRP 98 H 0.20 0.21 -0.11 -0.55 7.97 7.73 2z9nD1 TRP 98 HA -0.06 0.25 0.90 -0.75 4.62 4.95 2z9nD1 TRP 98 HB2 -0.03 0.10 0.00 -0.04 3.23 3.26 2z9nD1 TRP 98 HB3 0.01 -0.06 -0.13 -0.04 3.23 3.01 2z9nD1 TRP 98 HD1 -0.02 0.06 -0.02 -0.04 7.22 7.20 2z9nD1 TRP 98 HE1 -0.03 0.05 -0.03 -0.04 10.20 10.15 2z9nD1 TRP 98 HE3 -0.18 -0.04 -0.13 -0.04 7.59 7.19 2z9nD1 TRP 98 HZ2 -0.10 0.03 -0.03 -0.04 7.44 7.30 2z9nD1 TRP 98 HZ3 -1.44 0.01 -0.06 -0.04 7.13 5.60 2z9nD1 TRP 98 HH2 -0.30 0.03 -0.04 -0.04 7.19 6.84 2z9nD1 ASN 99 H 0.01 0.44 -0.05 -0.55 8.53 8.39 2z9nD1 ASN 99 HA -0.27 -0.08 0.27 -0.75 4.76 3.92 2z9nD1 ASN 99 HB2 -0.10 0.04 0.00 -0.04 2.88 2.79 2z9nD1 ASN 99 HB3 -0.16 0.26 0.05 -0.04 2.79 2.89 2z9nD1 ASN 99 HD21 -0.15 -0.24 -0.06 -0.04 7.03 6.55 2z9nD1 ASN 99 HD22 -0.14 0.10 -0.20 -0.04 7.74 7.46 2z9nD1 PRO 100 HA 0.02 0.14 0.72 -0.51 4.44 4.81 2z9nD1 PRO 100 HB2 -0.02 0.02 0.05 -0.04 2.28 2.30 2z9nD1 PRO 100 HB3 -0.03 -0.03 -0.01 -0.04 2.02 1.91 2z9nD1 PRO 100 HG2 -0.07 0.10 -0.20 -0.04 2.03 1.82 2z9nD1 PRO 100 HG3 -0.06 0.08 -0.04 -0.04 2.03 1.97 2z9nD1 PRO 100 HD2 -0.05 -0.06 -0.70 -0.04 3.68 2.83 2z9nD1 PRO 100 HD3 -0.05 0.05 -0.11 -0.04 3.65 3.49 2z9nD1 ILE 101 H 0.07 0.47 -0.29 -0.55 8.25 7.95 2z9nD1 ILE 101 HA 0.11 0.23 0.94 -0.75 4.18 4.70 2z9nD1 ILE 101 HB 0.16 -0.08 0.26 -0.04 1.89 2.19 2z9nD1 ILE 101 HG12 -0.23 0.12 0.09 -0.04 1.49 1.43 2z9nD1 ILE 101 HG13 0.00 -0.03 -0.07 -0.04 1.21 1.08 2z9nD1 ILE 101 HG23 -0.04 -0.00 -0.14 -0.04 0.93 0.71 2z9nD1 ILE 101 HD13 -0.60 -0.02 0.04 -0.04 0.88 0.25 2z9nD1 SER 102 H 0.21 0.35 -0.06 -0.55 8.46 8.41 2z9nD1 SER 102 HA 0.34 0.13 0.67 -0.75 4.49 4.87 2z9nD1 SER 102 HB2 0.42 -0.07 -0.25 -0.04 3.95 4.02 2z9nD1 SER 102 HB3 0.53 0.04 -0.36 -0.04 3.93 4.09 2z9nD1 ILE 103 H 0.26 0.52 0.35 -0.55 8.25 8.83 2z9nD1 ILE 103 HA 0.23 0.19 0.80 -0.75 4.18 4.65 2z9nD1 ILE 103 HB 0.28 0.09 0.01 -0.04 1.89 2.23 2z9nD1 ILE 103 HG12 0.53 -0.03 -0.10 -0.04 1.49 1.85 2z9nD1 ILE 103 HG13 0.23 -0.13 -0.03 -0.04 1.21 1.24 2z9nD1 ILE 103 HG23 0.19 -0.05 -0.18 -0.04 0.93 0.84 2z9nD1 ILE 103 HD13 0.32 0.07 -0.01 -0.04 0.88 1.21 2z9nD1 GLY 104 H -0.01 0.18 0.13 -0.55 8.43 8.18 2z9nD1 GLY 104 HA2 -0.38 0.29 0.97 -0.51 4.01 4.37 2z9nD1 GLY 104 HA3 -1.04 0.00 0.30 -0.51 4.01 2.77 2z9nD1 ILE 105 H -0.00 0.38 0.16 -0.55 8.25 8.24 2z9nD1 ILE 105 HA 0.01 0.32 1.04 -0.75 4.18 4.79 2z9nD1 ILE 105 HB -0.07 -0.01 -0.08 -0.04 1.89 1.70 2z9nD1 ILE 105 HG12 0.13 0.04 -0.02 -0.04 1.49 1.60 2z9nD1 ILE 105 HG13 0.12 -0.06 -0.23 -0.04 1.21 1.00 2z9nD1 ILE 105 HG23 0.01 0.02 -0.20 -0.04 0.93 0.71 2z9nD1 ILE 105 HD13 0.16 0.00 -0.14 -0.04 0.88 0.87 2z9nD1 SER 106 H -0.18 0.62 0.39 -0.55 8.46 8.74 2z9nD1 SER 106 HA -0.01 0.24 0.80 -0.75 4.49 4.77 2z9nD1 SER 106 HB2 -1.01 0.05 -0.23 -0.04 3.95 2.72 2z9nD1 SER 106 HB3 -1.00 0.02 0.03 -0.04 3.93 2.93 2z9nD1 PHE 107 H 0.34 0.60 0.25 -0.55 8.34 8.98 2z9nD1 PHE 107 HA -0.03 0.11 0.81 -0.75 4.62 4.75 2z9nD1 PHE 107 HB2 -0.07 0.02 0.23 -0.04 3.15 3.29 2z9nD1 PHE 107 HB3 -0.19 0.01 -0.07 -0.04 3.06 2.77 2z9nD1 PHE 107 HD2 -0.10 0.06 -0.06 -0.04 7.28 7.14 2z9nD1 PHE 107 HE2 0.06 -0.00 -0.23 -0.04 7.38 7.16 2z9nD1 PHE 107 HZ 0.21 0.03 -0.14 -0.04 7.32 7.38 2z9nD1 MET 108 H 0.01 0.60 0.30 -0.55 8.47 8.83 2z9nD1 MET 108 HA 0.02 -0.08 0.42 -0.75 4.52 4.12 2z9nD1 MET 108 HB2 -0.00 -0.10 0.27 -0.04 2.15 2.27 2z9nD1 MET 108 HB3 -0.05 0.08 0.04 -0.04 2.03 2.06 2z9nD1 MET 108 HG2 -0.15 -0.01 -0.01 -0.04 2.63 2.42 2z9nD1 MET 108 HG3 -0.12 0.15 0.09 -0.04 2.56 2.63 2z9nD1 MET 108 HE3 -0.31 0.00 -0.19 -0.04 2.10 1.56 2z9nD1 GLY 109 H 0.09 0.06 0.27 -0.55 8.43 8.30 2z9nD1 GLY 109 HA2 -0.02 0.13 -0.29 -0.51 4.01 3.33 2z9nD1 GLY 109 HA3 -0.01 0.06 0.53 -0.51 4.01 4.09 2z9nD1 ASN 110 H -0.77 0.24 0.01 -0.55 8.53 7.47 2z9nD1 ASN 110 HA 0.14 0.00 0.69 -0.75 4.76 4.84 2z9nD1 ASN 110 HB2 -0.15 0.29 -0.46 -0.04 2.88 2.53 2z9nD1 ASN 110 HB3 -0.22 -0.02 0.08 -0.04 2.79 2.59 2z9nD1 ASN 110 HD21 0.01 -0.08 0.08 -0.04 7.03 7.00 2z9nD1 ASN 110 HD22 -0.08 0.77 0.13 -0.04 7.74 8.53 2z9nD1 TYR 111 H 0.35 0.29 0.12 -0.55 8.29 8.50 2z9nD1 TYR 111 HA -0.03 0.25 1.10 -0.75 4.56 5.13 2z9nD1 TYR 111 HB2 -0.11 -0.01 0.22 -0.04 3.06 3.12 2z9nD1 TYR 111 HB3 -0.08 0.23 0.28 -0.04 2.98 3.37 2z9nD1 TYR 111 HD2 0.06 0.21 -0.11 -0.04 7.15 7.26 2z9nD1 TYR 111 HE2 0.11 0.08 -0.30 -0.04 6.85 6.70 2z9nD1 MET 112 H -0.02 0.29 -0.19 -0.55 8.47 8.00 2z9nD1 MET 112 HA -0.03 -0.18 0.68 -0.75 4.52 4.23 2z9nD1 MET 112 HB2 -0.00 0.06 0.07 -0.04 2.15 2.23 2z9nD1 MET 112 HB3 -0.02 0.11 0.04 -0.04 2.03 2.13 2z9nD1 MET 112 HG2 0.01 -0.08 0.01 -0.04 2.63 2.52 2z9nD1 MET 112 HG3 0.02 0.11 0.03 -0.04 2.56 2.68 2z9nD1 MET 112 HE3 -0.09 -0.07 0.06 -0.04 2.10 1.95 2z9nD1 ASN 113 H -0.04 0.05 -0.23 -0.55 8.53 7.76 2z9nD1 ASN 113 HA -0.02 0.11 0.34 -0.75 4.76 4.44 2z9nD1 ASN 113 HB2 -0.02 0.03 0.18 -0.04 2.88 3.03 2z9nD1 ASN 113 HB3 -0.02 0.16 0.03 -0.04 2.79 2.92 2z9nD1 ASN 113 HD21 -0.04 0.01 -0.07 -0.04 7.03 6.89 2z9nD1 ASN 113 HD22 -0.03 0.06 -0.07 -0.04 7.74 7.66 2z9nD1 ARG 114 H 0.01 0.14 -0.15 -0.55 8.46 7.91 2z9nD1 ARG 114 HA 0.00 0.14 0.61 -0.75 4.34 4.34 2z9nD1 ARG 114 HB2 -0.11 0.12 -0.09 -0.04 1.90 1.78 2z9nD1 ARG 114 HB3 -0.19 0.01 0.16 -0.04 1.80 1.73 2z9nD1 ARG 114 HG2 0.03 -0.00 -0.33 -0.04 1.67 1.33 2z9nD1 ARG 114 HG3 -0.01 0.05 -0.01 -0.04 1.67 1.66 2z9nD1 ARG 114 HD2 -0.29 0.02 0.01 -0.04 3.22 2.92 2z9nD1 ARG 114 HD3 -0.51 0.04 0.03 -0.04 3.22 2.74 2z9nD1 VAL 115 H 0.05 0.17 0.06 -0.55 8.24 7.97 2z9nD1 VAL 115 HA 0.07 0.09 0.60 -0.75 4.13 4.13 2z9nD1 VAL 115 HB 0.03 0.15 -0.11 -0.04 2.12 2.15 2z9nD1 VAL 115 HG13 -0.01 -0.00 -0.04 -0.04 0.97 0.87 2z9nD1 VAL 115 HG23 0.03 -0.01 0.04 -0.04 0.95 0.97 2z9nD1 PRO 116 HA 0.22 0.06 0.42 -0.51 4.44 4.64 2z9nD1 PRO 116 HB2 -0.09 0.02 -0.00 -0.04 2.28 2.17 2z9nD1 PRO 116 HB3 -0.09 -0.03 0.04 -0.04 2.02 1.90 2z9nD1 PRO 116 HG2 -0.78 0.02 0.04 -0.04 2.03 1.27 2z9nD1 PRO 116 HG3 -1.45 0.02 0.01 -0.04 2.03 0.57 2z9nD1 PRO 116 HD2 -0.15 0.11 0.16 -0.04 3.68 3.76 2z9nD1 PRO 116 HD3 -0.05 0.16 0.26 -0.04 3.65 3.98 2z9nD1 PRO 117 HA 0.07 0.19 0.47 -0.51 4.44 4.66 2z9nD1 PRO 117 HB2 0.07 -0.05 0.10 -0.04 2.28 2.37 2z9nD1 PRO 117 HB3 0.08 0.10 0.18 -0.04 2.02 2.34 2z9nD1 PRO 117 HG2 0.11 -0.22 0.14 -0.04 2.03 2.01 2z9nD1 PRO 117 HG3 0.11 0.18 0.22 -0.04 2.03 2.50 2z9nD1 PRO 117 HD2 0.20 0.01 0.25 -0.04 3.68 4.09 2z9nD1 PRO 117 HD3 0.18 0.20 0.22 -0.04 3.65 4.21 2z9nD1 PRO 118 HA 0.06 0.10 0.41 -0.51 4.44 4.50 2z9nD1 PRO 118 HB2 0.04 -0.00 0.08 -0.04 2.28 2.35 2z9nD1 PRO 118 HB3 0.04 0.08 0.05 -0.04 2.02 2.15 2z9nD1 PRO 118 HG2 0.03 0.07 0.08 -0.04 2.03 2.18 2z9nD1 PRO 118 HG3 0.04 0.09 0.07 -0.04 2.03 2.20 2z9nD1 PRO 118 HD2 0.05 0.08 0.22 -0.04 3.68 3.99 2z9nD1 PRO 118 HD3 0.05 0.18 0.22 -0.04 3.65 4.05 2z9nD1 ARG 119 H 0.05 0.17 -0.15 -0.55 8.46 7.98 2z9nD1 ARG 119 HA 0.03 0.10 0.31 -0.75 4.34 4.03 2z9nD1 ARG 119 HB2 0.05 -0.02 -0.03 -0.04 1.90 1.86 2z9nD1 ARG 119 HB3 0.03 -0.00 -0.06 -0.04 1.80 1.73 2z9nD1 ARG 119 HG2 0.02 0.09 -0.00 -0.04 1.67 1.74 2z9nD1 ARG 119 HG3 0.03 -0.02 0.04 -0.04 1.67 1.68 2z9nD1 ARG 119 HD2 0.03 0.04 0.01 -0.04 3.22 3.25 2z9nD1 ARG 119 HD3 0.04 -0.08 0.03 -0.04 3.22 3.17 2z9nD1 ALA 120 H 0.09 0.17 -0.40 -0.55 8.40 7.72 2z9nD1 ALA 120 HA 0.07 0.02 0.34 -0.75 4.34 4.01 2z9nD1 ALA 120 HB3 0.22 0.04 -0.01 -0.04 1.41 1.62 2z9nD1 LEU 121 H 0.15 0.46 -0.13 -0.55 8.37 8.31 2z9nD1 LEU 121 HA 0.35 -0.03 0.31 -0.75 4.35 4.22 2z9nD1 LEU 121 HB2 0.11 0.11 0.05 -0.04 1.64 1.88 2z9nD1 LEU 121 HB3 0.20 -0.01 0.05 -0.04 1.64 1.83 2z9nD1 LEU 121 HG 0.09 0.14 -0.10 -0.04 1.64 1.73 2z9nD1 LEU 121 HD13 0.07 -0.00 -0.06 -0.04 0.93 0.90 2z9nD1 LEU 121 HD23 0.08 -0.03 -0.04 -0.04 0.89 0.85 2z9nD1 ARG 122 H 0.07 0.42 -0.65 -0.55 8.46 7.74 2z9nD1 ARG 122 HA -0.01 0.11 0.80 -0.75 4.34 4.48 2z9nD1 ARG 122 HB2 0.02 0.07 0.06 -0.04 1.90 2.02 2z9nD1 ARG 122 HB3 -0.00 -0.03 -0.02 -0.04 1.80 1.71 2z9nD1 ARG 122 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.63 2z9nD1 ARG 122 HG3 0.02 0.00 -0.12 -0.04 1.67 1.53 2z9nD1 ARG 122 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2z9nD1 ARG 122 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 2z9nD1 ALA 123 H 0.02 0.53 0.09 -0.55 8.40 8.49 2z9nD1 ALA 123 HA -0.05 0.09 0.51 -0.75 4.34 4.14 2z9nD1 ALA 123 HB3 -0.05 0.01 -0.08 -0.04 1.41 1.24 2z9nD1 ALA 124 H 0.00 0.51 -0.11 -0.55 8.40 8.27 2z9nD1 ALA 124 HA -0.13 0.06 0.41 -0.75 4.34 3.93 2z9nD1 ALA 124 HB3 0.06 0.02 -0.06 -0.04 1.41 1.39 2z9nD1 GLN 125 H -0.07 0.26 -0.35 -0.55 8.47 7.76 2z9nD1 GLN 125 HA -0.32 0.08 0.46 -0.75 4.36 3.84 2z9nD1 GLN 125 HB2 -0.20 0.28 0.20 -0.04 2.15 2.39 2z9nD1 GLN 125 HB3 -0.17 0.05 -0.01 -0.04 2.02 1.85 2z9nD1 GLN 125 HG2 -0.32 0.01 0.01 -0.04 2.40 2.05 2z9nD1 GLN 125 HG3 -0.74 -0.04 0.03 -0.04 2.39 1.59 2z9nD1 GLN 125 HE21 -0.82 0.02 -0.00 -0.04 6.97 6.12 2z9nD1 GLN 125 HE22 -2.41 -0.05 -0.01 -0.04 7.69 5.18 2z9nD1 ASN 126 H -0.08 0.43 -0.28 -0.55 8.53 8.05 2z9nD1 ASN 126 HA -0.07 0.07 0.39 -0.75 4.76 4.39 2z9nD1 ASN 126 HB2 -0.05 0.44 0.26 -0.04 2.88 3.49 2z9nD1 ASN 126 HB3 -0.06 0.01 0.04 -0.04 2.79 2.74 2z9nD1 ASN 126 HD21 -0.03 0.04 0.04 -0.04 7.03 7.04 2z9nD1 ASN 126 HD22 -0.04 0.00 0.06 -0.04 7.74 7.72 2z9nD1 LEU 127 H -0.10 0.29 -0.56 -0.55 8.37 7.46 2z9nD1 LEU 127 HA -0.06 0.01 0.37 -0.75 4.35 3.91 2z9nD1 LEU 127 HB2 -0.21 0.04 0.03 -0.04 1.64 1.46 2z9nD1 LEU 127 HB3 -0.17 0.18 0.05 -0.04 1.64 1.66 2z9nD1 LEU 127 HG -0.27 0.03 -0.38 -0.04 1.64 0.98 2z9nD1 LEU 127 HD13 -0.85 -0.02 -0.09 -0.04 0.93 -0.07 2z9nD1 LEU 127 HD23 -0.61 -0.02 -0.17 -0.04 0.89 0.05 2z9nD1 LEU 128 H -0.11 0.33 -0.41 -0.55 8.37 7.63 2z9nD1 LEU 128 HA -0.09 0.01 0.35 -0.75 4.35 3.87 2z9nD1 LEU 128 HB2 -0.18 0.16 0.15 -0.04 1.64 1.73 2z9nD1 LEU 128 HB3 -0.30 0.02 -0.08 -0.04 1.64 1.24 2z9nD1 LEU 128 HG -0.10 0.06 -0.02 -0.04 1.64 1.53 2z9nD1 LEU 128 HD13 -0.16 -0.03 -0.10 -0.04 0.93 0.60 2z9nD1 LEU 128 HD23 -0.27 -0.01 -0.13 -0.04 0.89 0.44 2z9nD1 ALA 129 H -0.09 0.51 -0.12 -0.55 8.40 8.15 2z9nD1 ALA 129 HA -0.06 0.05 0.38 -0.75 4.34 3.96 2z9nD1 ALA 129 HB3 -0.05 0.04 0.10 -0.04 1.41 1.45 2z9nD1 CYS 130 H -0.04 0.37 -0.39 -0.55 8.50 7.89 2z9nD1 CYS 130 HA -0.06 0.12 0.41 -0.75 4.58 4.30 2z9nD1 CYS 130 HB2 0.02 -0.19 0.18 -0.04 2.97 2.94 2z9nD1 CYS 130 HB3 0.09 0.19 0.19 -0.04 2.97 3.40 2z9nD1 GLY 131 H -0.09 0.54 -0.13 -0.55 8.43 8.20 2z9nD1 GLY 131 HA2 -1.38 -0.03 0.28 -0.51 4.01 2.36 2z9nD1 GLY 131 HA3 -1.01 0.05 0.25 -0.51 4.01 2.79 2z9nD1 VAL 132 H -0.23 0.38 -0.56 -0.55 8.24 7.28 2z9nD1 VAL 132 HA -0.17 0.23 0.66 -0.75 4.13 4.11 2z9nD1 VAL 132 HB -0.07 0.10 0.15 -0.04 2.12 2.26 2z9nD1 VAL 132 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 2z9nD1 VAL 132 HG23 -0.03 0.07 -0.09 -0.04 0.95 0.86 2z9nD1 ALA 133 H -0.13 0.52 0.07 -0.55 8.40 8.31 2z9nD1 ALA 133 HA -0.07 0.02 0.40 -0.75 4.34 3.93 2z9nD1 ALA 133 HB3 -0.07 0.02 0.13 -0.04 1.41 1.45 2z9nD1 LEU 134 H -0.25 0.27 -0.43 -0.55 8.37 7.41 2z9nD1 LEU 134 HA -0.13 0.15 0.65 -0.75 4.35 4.27 2z9nD1 LEU 134 HB2 -0.49 -0.07 -0.05 -0.04 1.64 0.99 2z9nD1 LEU 134 HB3 -0.22 -0.04 0.08 -0.04 1.64 1.41 2z9nD1 LEU 134 HG -0.16 0.23 -0.05 -0.04 1.64 1.62 2z9nD1 LEU 134 HD13 -0.14 -0.04 -0.11 -0.04 0.93 0.60 2z9nD1 LEU 134 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.74 2z9nD1 GLY 135 H -0.17 0.50 -0.52 -0.55 8.43 7.69 2z9nD1 GLY 135 HA2 -0.11 0.08 0.25 -0.51 4.01 3.72 2z9nD1 GLY 135 HA3 -0.10 0.02 0.31 -0.51 4.01 3.74 2z9nD1 ALA 136 H -0.39 0.26 -0.23 -0.55 8.40 7.50 2z9nD1 ALA 136 HA -0.17 0.10 0.61 -0.75 4.34 4.12 2z9nD1 ALA 136 HB3 -0.70 -0.01 0.01 -0.04 1.41 0.67 2z9nD1 LEU 137 H -0.34 0.78 0.17 -0.55 8.37 8.43 2z9nD1 LEU 137 HA -0.07 0.23 0.93 -0.75 4.35 4.68 2z9nD1 LEU 137 HB2 -0.32 -0.06 -0.37 -0.04 1.64 0.85 2z9nD1 LEU 137 HB3 -0.21 0.12 -0.21 -0.04 1.64 1.31 2z9nD1 LEU 137 HG -0.23 -0.10 -0.20 -0.04 1.64 1.07 2z9nD1 LEU 137 HD13 -0.60 -0.00 -0.16 -0.04 0.93 0.12 2z9nD1 LEU 137 HD23 0.01 0.01 -0.19 -0.04 0.89 0.68 2z9nD1 ARG 138 H 0.01 0.82 0.11 -0.55 8.46 8.85 2z9nD1 ARG 138 HA -0.00 0.02 0.32 -0.75 4.34 3.92 2z9nD1 ARG 138 HB2 0.01 0.09 -0.19 -0.04 1.90 1.77 2z9nD1 ARG 138 HB3 0.03 -0.01 -0.05 -0.04 1.80 1.73 2z9nD1 ARG 138 HG2 0.01 -0.17 -0.16 -0.04 1.67 1.31 2z9nD1 ARG 138 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 2z9nD1 ARG 138 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.09 2z9nD1 ARG 138 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2z9nD1 SER 139 H 0.02 0.11 0.17 -0.55 8.46 8.21 2z9nD1 SER 139 HA 0.08 0.09 0.37 -0.75 4.49 4.29 2z9nD1 SER 139 HB2 0.02 0.04 0.12 -0.04 3.95 4.08 2z9nD1 SER 139 HB3 0.01 -0.04 0.16 -0.04 3.93 4.03 2z9nD1 ASN 140 H 0.04 0.00 -0.38 -0.55 8.53 7.65 2z9nD1 ASN 140 HA 0.02 0.20 0.77 -0.75 4.76 4.99 2z9nD1 ASN 140 HB2 -0.04 0.04 0.16 -0.04 2.88 3.00 2z9nD1 ASN 140 HB3 -0.02 -0.06 0.01 -0.04 2.79 2.69 2z9nD1 ASN 140 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.93 2z9nD1 ASN 140 HD22 -0.02 -0.01 0.00 -0.04 7.74 7.68 2z9nD1 TYR 141 H 0.25 0.35 -0.43 -0.55 8.29 7.91 2z9nD1 TYR 141 HA -0.05 0.10 0.44 -0.75 4.56 4.30 2z9nD1 TYR 141 HB2 0.02 -0.03 -0.12 -0.04 3.06 2.89 2z9nD1 TYR 141 HB3 -0.02 0.10 -0.00 -0.04 2.98 3.01 2z9nD1 TYR 141 HD2 -0.03 0.14 -0.34 -0.04 7.15 6.88 2z9nD1 TYR 141 HE2 -0.27 -0.05 -0.17 -0.04 6.85 6.32 2z9nD1 GLU 142 H 0.14 0.53 0.43 -0.55 8.60 9.15 2z9nD1 GLU 142 HA 0.09 0.36 1.03 -0.75 4.29 5.02 2z9nD1 GLU 142 HB2 0.20 -0.11 0.07 -0.04 2.09 2.21 2z9nD1 GLU 142 HB3 0.07 0.03 0.15 -0.04 1.99 2.20 2z9nD1 GLU 142 HG2 -0.03 0.20 -0.24 -0.04 2.34 2.23 2z9nD1 GLU 142 HG3 -0.18 -0.02 0.05 -0.04 2.34 2.16 2z9nD1 VAL 143 H 0.21 0.72 0.13 -0.55 8.24 8.75 2z9nD1 VAL 143 HA 0.30 0.19 0.96 -0.75 4.13 4.82 2z9nD1 VAL 143 HB 0.45 -0.05 -0.11 -0.04 2.12 2.37 2z9nD1 VAL 143 HG13 0.43 -0.01 -0.12 -0.04 0.97 1.22 2z9nD1 VAL 143 HG23 0.62 0.00 -0.21 -0.04 0.95 1.32 2z9nD1 LYS 144 H 0.12 0.72 0.45 -0.55 8.42 9.15 2z9nD1 LYS 144 HA -0.21 0.14 0.84 -0.75 4.32 4.34 2z9nD1 LYS 144 HB2 -0.08 0.07 -0.05 -0.04 1.87 1.77 2z9nD1 LYS 144 HB3 -0.21 -0.04 -0.16 -0.04 1.79 1.34 2z9nD1 LYS 144 HG2 -0.37 0.01 -0.11 -0.04 1.46 0.94 2z9nD1 LYS 144 HG3 -0.19 -0.03 0.01 -0.04 1.46 1.21 2z9nD1 LYS 144 HD2 0.01 -0.03 -0.14 -0.04 1.69 1.48 2z9nD1 LYS 144 HD3 -0.39 0.01 -0.08 -0.04 1.68 1.17 2z9nD1 LYS 144 HE2 -0.01 0.00 0.06 -0.04 2.99 3.00 2z9nD1 LYS 144 HE3 -0.03 0.00 -0.14 -0.04 2.99 2.78 2z9nD1 GLY 145 H 0.12 0.18 0.14 -0.55 8.43 8.33 2z9nD1 GLY 145 HA2 0.17 0.16 0.81 -0.51 4.01 4.64 2z9nD1 GLY 145 HA3 0.38 0.05 0.38 -0.51 4.01 4.30 2z9nD1 HIS 146 H 0.20 0.52 0.14 -0.55 8.41 8.73 2z9nD1 HIS 146 HA 0.01 0.04 0.17 -0.75 4.63 4.09 2z9nD1 HIS 146 HB2 0.11 0.06 -0.20 -0.04 3.26 3.19 2z9nD1 HIS 146 HB3 0.07 0.03 -0.34 -0.04 3.20 2.91 2z9nD1 HIS 146 HD2 0.04 -0.04 0.02 -0.04 6.97 6.95 2z9nD1 HIS 146 HE1 0.20 -0.02 -0.03 -0.04 7.75 7.86 2z9nD1 ARG 147 H 0.02 0.12 -0.31 -0.55 8.46 7.73 2z9nD1 ARG 147 HA -0.12 0.24 0.50 -0.75 4.34 4.20 2z9nD1 ARG 147 HB2 -0.18 -0.01 0.14 -0.04 1.90 1.81 2z9nD1 ARG 147 HB3 -0.19 0.20 -0.00 -0.04 1.80 1.77 2z9nD1 ARG 147 HG2 -0.21 -0.13 0.03 -0.04 1.67 1.32 2z9nD1 ARG 147 HG3 -0.22 0.01 -0.24 -0.04 1.67 1.18 2z9nD1 ARG 147 HD2 -2.07 -0.07 -0.04 -0.04 3.22 1.00 2z9nD1 ARG 147 HD3 -0.60 -0.00 -0.04 -0.04 3.22 2.53 2z9nD1 ASP 148 H 0.02 0.50 -0.27 -0.55 8.40 8.10 2z9nD1 ASP 148 HA 0.00 0.11 0.60 -0.75 4.63 4.59 2z9nD1 ASP 148 HB2 -0.05 0.03 0.09 -0.04 2.71 2.74 2z9nD1 ASP 148 HB3 0.00 0.05 0.15 -0.04 2.70 2.87 2z9nD1 VAL 149 H -0.10 0.22 -0.32 -0.55 8.24 7.49 2z9nD1 VAL 149 HA -0.11 0.24 0.99 -0.75 4.13 4.49 2z9nD1 VAL 149 HB -0.74 -0.04 0.01 -0.04 2.12 1.31 2z9nD1 VAL 149 HG13 -1.33 -0.01 -0.21 -0.04 0.97 -0.62 2z9nD1 VAL 149 HG23 -0.27 0.00 -0.09 -0.04 0.95 0.54 2z9nD1 GLN 150 H -0.04 0.27 0.12 -0.55 8.47 8.28 2z9nD1 GLN 150 HA 0.03 0.18 0.75 -0.75 4.36 4.56 2z9nD1 GLN 150 HB2 0.10 0.02 -0.08 -0.04 2.15 2.16 2z9nD1 GLN 150 HB3 0.02 0.02 -0.14 -0.04 2.02 1.88 2z9nD1 GLN 150 HG2 0.09 0.04 0.02 -0.04 2.40 2.51 2z9nD1 GLN 150 HG3 0.12 0.05 -0.31 -0.04 2.39 2.21 2z9nD1 GLN 150 HE21 0.12 -0.09 -0.11 -0.04 6.97 6.84 2z9nD1 GLN 150 HE22 0.11 0.04 -0.15 -0.04 7.69 7.65 2z9nD1 PRO 151 HA -0.05 0.12 0.64 -0.51 4.44 4.64 2z9nD1 PRO 151 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.27 2z9nD1 PRO 151 HB3 -0.01 0.04 0.07 -0.04 2.02 2.09 2z9nD1 PRO 151 HG2 -0.00 -0.00 0.19 -0.04 2.03 2.18 2z9nD1 PRO 151 HG3 0.01 0.03 0.09 -0.04 2.03 2.13 2z9nD1 PRO 151 HD2 0.02 0.06 0.15 -0.04 3.68 3.87 2z9nD1 PRO 151 HD3 0.02 0.16 0.16 -0.04 3.65 3.94 2z9nD1 THR 152 H -0.10 0.46 0.31 -0.55 8.28 8.40 2z9nD1 THR 152 HA -0.06 0.04 0.41 -0.75 4.39 4.03 2z9nD1 THR 152 HB -0.15 0.26 -0.18 -0.04 4.32 4.20 2z9nD1 THR 152 HG23 -0.54 0.06 -0.40 -0.04 1.22 0.30 2z9nD1 LEU 153 H -0.03 0.12 0.16 -0.55 8.37 8.07 2z9nD1 LEU 153 HA -0.12 0.22 0.72 -0.75 4.35 4.42 2z9nD1 LEU 153 HB2 0.01 -0.00 0.10 -0.04 1.64 1.71 2z9nD1 LEU 153 HB3 -0.05 -0.11 0.03 -0.04 1.64 1.46 2z9nD1 LEU 153 HG -0.03 -0.01 0.03 -0.04 1.64 1.60 2z9nD1 LEU 153 HD13 -0.08 0.03 0.01 -0.04 0.93 0.84 2z9nD1 LEU 153 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.79 2z9nD1 SER 154 H 0.00 0.02 -0.05 -0.55 8.46 7.89 2z9nD1 SER 154 HA -0.19 -0.04 0.23 -0.75 4.49 3.73 2z9nD1 SER 154 HB2 0.33 0.08 0.11 -0.04 3.95 4.43 2z9nD1 SER 154 HB3 -0.11 0.07 -0.04 -0.04 3.93 3.81 2z9nD1 PRO 155 HA -0.08 -0.06 0.31 -0.51 4.44 4.10 2z9nD1 PRO 155 HB2 -0.11 -0.02 -0.12 -0.04 2.28 1.98 2z9nD1 PRO 155 HB3 0.07 0.16 -0.15 -0.04 2.02 2.06 2z9nD1 PRO 155 HG2 -0.06 0.03 -0.07 -0.04 2.03 1.89 2z9nD1 PRO 155 HG3 -0.02 0.08 -0.01 -0.04 2.03 2.04 2z9nD1 PRO 155 HD2 0.03 0.16 0.35 -0.04 3.68 4.17 2z9nD1 PRO 155 HD3 0.12 -0.04 0.36 -0.04 3.65 4.04 2z9nD1 GLY 156 H -0.24 0.49 -0.06 -0.55 8.43 8.07 2z9nD1 GLY 156 HA2 -0.23 0.01 0.22 -0.51 4.01 3.49 2z9nD1 GLY 156 HA3 -0.22 0.08 0.63 -0.51 4.01 3.99 2z9nD1 ASP 157 H -0.08 0.15 0.20 -0.55 8.40 8.13 2z9nD1 ASP 157 HA -0.05 0.11 0.40 -0.75 4.63 4.33 2z9nD1 ASP 157 HB2 -0.04 0.11 0.19 -0.04 2.71 2.93 2z9nD1 ASP 157 HB3 -0.03 0.05 0.10 -0.04 2.70 2.78 2z9nD1 ARG 158 H -0.03 0.29 -0.14 -0.55 8.46 8.04 2z9nD1 ARG 158 HA -0.04 0.20 0.69 -0.75 4.34 4.44 2z9nD1 ARG 158 HB2 -0.01 -0.03 -0.13 -0.04 1.90 1.69 2z9nD1 ARG 158 HB3 -0.00 0.04 -0.18 -0.04 1.80 1.62 2z9nD1 ARG 158 HG2 -0.01 -0.03 -0.15 -0.04 1.67 1.44 2z9nD1 ARG 158 HG3 -0.03 0.01 -0.02 -0.04 1.67 1.59 2z9nD1 ARG 158 HD2 -0.03 0.04 -0.04 -0.04 3.22 3.16 2z9nD1 ARG 158 HD3 -0.02 -0.02 -0.17 -0.04 3.22 2.97 2z9nD1 LEU 159 H -0.06 0.21 -0.08 -0.55 8.37 7.88 2z9nD1 LEU 159 HA -0.25 0.09 0.48 -0.75 4.35 3.91 2z9nD1 LEU 159 HB2 -0.31 0.00 0.09 -0.04 1.64 1.38 2z9nD1 LEU 159 HB3 -0.22 0.04 -0.12 -0.04 1.64 1.30 2z9nD1 LEU 159 HG -0.46 0.00 -0.20 -0.04 1.64 0.95 2z9nD1 LEU 159 HD13 -0.70 -0.00 0.05 -0.04 0.93 0.24 2z9nD1 LEU 159 HD23 -0.84 -0.01 -0.05 -0.04 0.89 -0.04 2z9nD1 TYR 160 H -0.03 0.63 -0.24 -0.55 8.29 8.10 2z9nD1 TYR 160 HA -0.26 -0.00 0.41 -0.75 4.56 3.95 2z9nD1 TYR 160 HB2 -0.15 -0.03 0.06 -0.04 3.06 2.90 2z9nD1 TYR 160 HB3 -0.15 0.11 0.05 -0.04 2.98 2.95 2z9nD1 TYR 160 HD2 -0.10 -0.01 -0.03 -0.04 7.15 6.97 2z9nD1 TYR 160 HE2 0.00 -0.04 -0.00 -0.04 6.85 6.77 2z9nD1 GLU 161 H -0.08 0.23 -0.42 -0.55 8.60 7.79 2z9nD1 GLU 161 HA -0.26 0.05 0.43 -0.75 4.29 3.76 2z9nD1 GLU 161 HB2 -0.10 0.12 0.17 -0.04 2.09 2.24 2z9nD1 GLU 161 HB3 -0.11 -0.03 0.02 -0.04 1.99 1.84 2z9nD1 GLU 161 HG2 -0.04 -0.04 0.06 -0.04 2.34 2.28 2z9nD1 GLU 161 HG3 0.00 0.40 0.22 -0.04 2.34 2.92 2z9nD1 ILE 162 H -0.25 0.27 -0.41 -0.55 8.25 7.32 2z9nD1 ILE 162 HA -0.18 0.06 0.43 -0.75 4.18 3.73 2z9nD1 ILE 162 HB -0.34 0.17 0.21 -0.04 1.89 1.89 2z9nD1 ILE 162 HG12 -0.15 0.39 0.17 -0.04 1.49 1.86 2z9nD1 ILE 162 HG13 -0.16 -0.12 0.04 -0.04 1.21 0.93 2z9nD1 ILE 162 HG23 -0.07 -0.02 -0.11 -0.04 0.93 0.69 2z9nD1 ILE 162 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.75 2z9nD1 ILE 163 H -0.66 0.44 -0.05 -0.55 8.25 7.44 2z9nD1 ILE 163 HA -2.27 0.06 0.49 -0.75 4.18 1.71 2z9nD1 ILE 163 HB -1.12 -0.03 -0.01 -0.04 1.89 0.69 2z9nD1 ILE 163 HG12 -0.58 0.10 0.15 -0.04 1.49 1.11 2z9nD1 ILE 163 HG13 -0.70 0.08 -0.14 -0.04 1.21 0.41 2z9nD1 ILE 163 HG23 -1.41 0.03 -0.01 -0.04 0.93 -0.50 2z9nD1 ILE 163 HD13 -0.10 -0.03 -0.09 -0.04 0.88 0.61 2z9nD1 GLN 164 H -0.79 0.38 -0.24 -0.55 8.47 7.27 2z9nD1 GLN 164 HA -1.70 0.01 0.37 -0.75 4.36 2.28 2z9nD1 GLN 164 HB2 -0.56 0.12 0.06 -0.04 2.15 1.73 2z9nD1 GLN 164 HB3 -0.58 -0.01 0.04 -0.04 2.02 1.44 2z9nD1 GLN 164 HG2 -1.69 -0.07 0.03 -0.04 2.40 0.62 2z9nD1 GLN 164 HG3 -1.40 0.16 0.10 -0.04 2.39 1.21 2z9nD1 GLN 164 HE21 -0.19 -0.06 -0.03 -0.04 6.97 6.64 2z9nD1 GLN 164 HE22 -0.44 0.09 0.07 -0.04 7.69 7.37 2z9nD1 THR 165 H -0.33 0.19 -0.67 -0.55 8.28 6.93 2z9nD1 THR 165 HA -0.04 0.05 0.43 -0.75 4.39 4.08 2z9nD1 THR 165 HB -0.09 0.11 0.12 -0.04 4.32 4.42 2z9nD1 THR 165 HG23 0.22 -0.04 -0.13 -0.04 1.22 1.23 2z9nD1 TRP 166 H 0.09 0.36 -0.27 -0.55 7.97 7.60 2z9nD1 TRP 166 HA 0.04 -0.02 0.41 -0.75 4.62 4.30 2z9nD1 TRP 166 HB2 0.14 0.23 0.19 -0.04 3.23 3.75 2z9nD1 TRP 166 HB3 0.14 -0.18 0.03 -0.04 3.23 3.18 2z9nD1 TRP 166 HD1 0.00 0.01 -0.03 -0.04 7.22 7.15 2z9nD1 TRP 166 HE1 0.00 -0.01 -0.07 -0.04 10.20 10.08 2z9nD1 TRP 166 HE3 0.18 0.00 -0.07 -0.04 7.59 7.66 2z9nD1 TRP 166 HZ2 0.08 -0.03 -0.06 -0.04 7.44 7.39 2z9nD1 TRP 166 HZ3 0.15 -0.01 -0.11 -0.04 7.13 7.12 2z9nD1 TRP 166 HH2 0.21 -0.06 -0.12 -0.04 7.19 7.18 2z9nD1 SER 167 H 0.15 0.09 0.18 -0.55 8.46 8.34 2z9nD1 SER 167 HA 0.04 0.16 0.39 -0.75 4.49 4.33 2z9nD1 SER 167 HB2 -0.11 0.05 0.07 -0.04 3.95 3.92 2z9nD1 SER 167 HB3 -0.00 0.01 0.15 -0.04 3.93 4.04 2z9nD1 HIS 168 H 0.33 -0.11 -0.55 -0.55 8.41 7.54 2z9nD1 HIS 168 HA -0.08 0.32 0.91 -0.75 4.63 5.03 2z9nD1 HIS 168 HB2 0.05 -0.14 -0.10 -0.04 3.26 3.04 2z9nD1 HIS 168 HB3 -0.29 0.03 -0.02 -0.04 3.20 2.88 2z9nD1 HIS 168 HD2 -0.12 -0.16 -0.19 -0.04 6.97 6.46 2z9nD1 HIS 168 HE1 -0.39 0.22 0.09 -0.04 7.75 7.62 2z9nD1 TYR 169 H 0.38 0.36 -0.11 -0.55 8.29 8.36 2z9nD1 TYR 169 HA 0.16 0.09 0.60 -0.75 4.56 4.65 2z9nD1 TYR 169 HB2 0.09 0.06 0.09 -0.04 3.06 3.26 2z9nD1 TYR 169 HB3 0.05 0.24 0.16 -0.04 2.98 3.39 2z9nD1 TYR 169 HD2 -0.08 0.01 -0.24 -0.04 7.15 6.79 2z9nD1 TYR 169 HE2 -0.11 -0.10 -0.06 -0.04 6.85 6.54 2z9nD1 ARG 170 H -0.38 0.43 0.19 -0.55 8.46 8.15 2z9nD1 ARG 170 HA -0.05 0.10 0.78 -0.75 4.34 4.41 2z9nD1 ARG 170 HB2 -0.01 0.12 -0.25 -0.04 1.90 1.72 2z9nD1 ARG 170 HB3 -0.00 0.00 0.16 -0.04 1.80 1.91 2z9nD1 ARG 170 HG2 0.02 -0.07 -0.13 -0.04 1.67 1.45 2z9nD1 ARG 170 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.63 2z9nD1 ARG 170 HD2 -0.00 0.07 -0.02 -0.04 3.22 3.23 2z9nD1 ARG 170 HD3 0.04 0.00 0.01 -0.04 3.22 3.23 2z9nD1 ALA 171 H -0.17 0.17 -0.04 -0.55 8.40 7.82 2z9nD1 ALA 171 HA -0.13 0.13 0.37 -0.75 4.34 3.96 2z9nD1 ALA 171 HB3 0.08 0.01 0.09 -0.04 1.41 1.54