============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 4 0.840 5.650 -17.026 -2.776 -99.200 -91.000 HIS 10 0.900 10.651 -22.215 7.999 -99.200 -91.000 PHE 14 1.000 6.931 -13.114 -0.975 -99.200 -91.000 TYR 18 0.840 0.189 -8.579 -1.882 -99.200 -91.000 HIS 76 0.900 2.810 -9.370 3.171 -99.200 -91.000 HIS 77 0.900 1.504 -7.305 11.304 -99.200 -91.000 PHE 83 1.000 22.475 -3.948 8.197 -99.200 -91.000 TYR 88 0.840 22.864 -4.284 2.471 -99.200 -91.000 TYR 91 0.840 22.253 -7.584 7.182 -99.200 -91.000 TYR 95 0.840 21.008 -12.071 3.099 -99.200 -91.000 PHE 114 1.000 21.610 -17.042 -1.058 -99.200 -91.000 HIS 124 0.900 21.499 -4.097 -10.069 -99.200 -91.000 PHE 129 1.000 22.316 2.830 1.803 -99.200 -91.000 TYR 132 0.840 17.484 -0.525 -5.697 -99.200 -91.000 PHE 134 1.000 19.465 -1.537 3.673 -99.200 -91.000 PHE 135 1.000 10.614 -1.197 3.983 -99.200 -91.000 TYR 151 0.840 8.417 3.877 -3.609 -99.200 -91.000 TYR 159 0.840 10.501 -3.007 -7.740 -99.200 -91.000 PHE 162 1.000 10.422 -10.001 0.375 -99.200 -91.000 PHE 163 1.000 18.627 -11.903 -2.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hr9A12 MET 1 HA 0.01 -0.06 0.17 -0.75 4.52 3.88 2hr9A12 MET 1 HB2 -0.00 0.04 0.02 -0.04 2.15 2.16 2hr9A12 MET 1 HB3 0.00 0.01 -0.10 -0.04 2.03 1.90 2hr9A12 MET 1 HG2 0.00 -0.08 -0.10 -0.04 2.63 2.41 2hr9A12 MET 1 HG3 0.03 -0.18 0.05 -0.04 2.56 2.42 2hr9A12 MET 1 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 2hr9A12 ILE 2 H 0.04 0.07 0.09 -0.55 8.25 7.91 2hr9A12 ILE 2 HA -0.04 0.30 0.81 -0.75 4.18 4.51 2hr9A12 ILE 2 HB -0.03 0.02 -0.14 -0.04 1.89 1.70 2hr9A12 ILE 2 HG12 -0.40 -0.03 -0.36 -0.04 1.49 0.67 2hr9A12 ILE 2 HG13 -0.18 0.08 -0.17 -0.04 1.21 0.90 2hr9A12 ILE 2 HG23 0.14 -0.03 -0.03 -0.04 0.93 0.96 2hr9A12 ILE 2 HD13 -0.14 0.04 -0.46 -0.04 0.88 0.29 2hr9A12 ILE 3 H -0.09 0.81 0.38 -0.55 8.25 8.81 2hr9A12 ILE 3 HA 0.00 0.06 1.03 -0.75 4.18 4.53 2hr9A12 ILE 3 HB -0.09 -0.03 0.13 -0.04 1.89 1.86 2hr9A12 ILE 3 HG12 -0.04 0.09 0.13 -0.04 1.49 1.63 2hr9A12 ILE 3 HG13 -0.02 0.02 0.01 -0.04 1.21 1.17 2hr9A12 ILE 3 HG23 -0.06 0.01 -0.07 -0.04 0.93 0.78 2hr9A12 ILE 3 HD13 0.01 -0.02 -0.35 -0.04 0.88 0.48 2hr9A12 TYR 4 H -0.08 0.49 0.46 -0.55 8.29 8.62 2hr9A12 TYR 4 HA -0.40 0.15 0.69 -0.75 4.56 4.25 2hr9A12 TYR 4 HB2 -2.32 -0.00 -0.17 -0.04 3.06 0.53 2hr9A12 TYR 4 HB3 -1.38 -0.01 -0.20 -0.04 2.98 1.35 2hr9A12 TYR 4 HD2 -0.15 -0.02 -0.25 -0.04 7.15 6.69 2hr9A12 TYR 4 HE2 0.05 -0.01 -0.23 -0.04 6.85 6.62 2hr9A12 ARG 5 H -0.27 1.06 0.41 -0.55 8.46 9.11 2hr9A12 ARG 5 HA -0.17 -0.02 0.92 -0.75 4.34 4.31 2hr9A12 ARG 5 HB2 -0.12 -0.18 -0.74 -0.04 1.90 0.81 2hr9A12 ARG 5 HB3 -0.15 -0.03 -0.62 -0.04 1.80 0.97 2hr9A12 ARG 5 HG2 -0.28 0.22 -0.00 -0.04 1.67 1.57 2hr9A12 ARG 5 HG3 -0.39 0.02 -0.25 -0.04 1.67 1.00 2hr9A12 ARG 5 HD2 -0.15 -0.06 -0.26 -0.04 3.22 2.71 2hr9A12 ARG 5 HD3 -0.21 -0.01 -0.17 -0.04 3.22 2.79 2hr9A12 ASP 6 H -0.02 0.30 0.27 -0.55 8.40 8.39 2hr9A12 ASP 6 HA 0.05 0.24 0.63 -0.75 4.63 4.80 2hr9A12 ASP 6 HB2 0.10 0.11 0.25 -0.04 2.71 3.13 2hr9A12 ASP 6 HB3 0.06 -0.24 0.25 -0.04 2.70 2.72 2hr9A12 LEU 7 H 0.03 0.57 0.26 -0.55 8.37 8.69 2hr9A12 LEU 7 HA -0.02 0.17 0.48 -0.75 4.35 4.22 2hr9A12 LEU 7 HB2 -0.02 0.01 -0.31 -0.04 1.64 1.28 2hr9A12 LEU 7 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.58 2hr9A12 LEU 7 HG 0.03 0.01 -0.14 -0.04 1.64 1.49 2hr9A12 LEU 7 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 2hr9A12 LEU 7 HD23 -0.07 0.03 -0.00 -0.04 0.89 0.80 2hr9A12 ILE 8 H 0.07 -0.07 -0.03 -0.55 8.25 7.67 2hr9A12 ILE 8 HA 0.06 0.27 0.66 -0.75 4.18 4.42 2hr9A12 ILE 8 HB 0.06 -0.21 0.07 -0.04 1.89 1.77 2hr9A12 ILE 8 HG12 0.05 0.21 -0.02 -0.04 1.49 1.69 2hr9A12 ILE 8 HG13 0.03 0.04 -0.20 -0.04 1.21 1.04 2hr9A12 ILE 8 HG23 0.04 0.06 -0.18 -0.04 0.93 0.82 2hr9A12 ILE 8 HD13 0.07 -0.02 0.02 -0.04 0.88 0.91 2hr9A12 SER 9 H 0.08 -0.12 -0.01 -0.55 8.46 7.87 2hr9A12 SER 9 HA 0.06 0.26 0.65 -0.75 4.49 4.71 2hr9A12 SER 9 HB2 0.07 -0.13 0.05 -0.04 3.95 3.90 2hr9A12 SER 9 HB3 0.06 0.07 0.08 -0.04 3.93 4.10 2hr9A12 HIS 10 H 0.11 -0.04 -0.26 -0.55 8.41 7.68 2hr9A12 HIS 10 HA -0.02 0.32 0.21 -0.75 4.63 4.39 2hr9A12 HIS 10 HB2 -0.01 0.10 -0.64 -0.04 3.26 2.68 2hr9A12 HIS 10 HB3 -0.02 -0.04 0.19 -0.04 3.20 3.29 2hr9A12 HIS 10 HD2 -0.03 -0.04 -0.03 -0.04 6.97 6.82 2hr9A12 HIS 10 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.67 2hr9A12 ASP 11 H 0.04 -0.13 -0.15 -0.55 8.40 7.60 2hr9A12 ASP 11 HA 0.02 0.26 0.81 -0.75 4.63 4.96 2hr9A12 ASP 11 HB2 0.05 -0.01 -0.05 -0.04 2.71 2.66 2hr9A12 ASP 11 HB3 0.05 -0.09 0.00 -0.04 2.70 2.62 2hr9A12 GLU 12 H -0.02 0.22 0.10 -0.55 8.60 8.35 2hr9A12 GLU 12 HA -0.15 0.24 0.41 -0.75 4.29 4.04 2hr9A12 GLU 12 HB2 -0.07 0.01 0.05 -0.04 2.09 2.04 2hr9A12 GLU 12 HB3 -0.07 0.01 0.01 -0.04 1.99 1.91 2hr9A12 GLU 12 HG2 0.02 -0.05 0.15 -0.04 2.34 2.41 2hr9A12 GLU 12 HG3 0.03 0.03 0.06 -0.04 2.34 2.42 2hr9A12 MET 13 H -0.16 0.25 0.60 -0.55 8.47 8.62 2hr9A12 MET 13 HA -0.00 0.07 0.44 -0.75 4.52 4.27 2hr9A12 MET 13 HB2 -0.12 0.00 -0.02 -0.04 2.15 1.97 2hr9A12 MET 13 HB3 0.08 -0.03 0.02 -0.04 2.03 2.06 2hr9A12 MET 13 HG2 0.16 -0.08 0.05 -0.04 2.63 2.72 2hr9A12 MET 13 HG3 0.03 0.23 0.23 -0.04 2.56 3.01 2hr9A12 MET 13 HE3 0.20 -0.03 0.07 -0.04 2.10 2.30 2hr9A12 PHE 14 H -0.43 0.53 -0.09 -0.55 8.34 7.79 2hr9A12 PHE 14 HA -1.04 0.08 0.29 -0.75 4.62 3.21 2hr9A12 PHE 14 HB2 -0.12 -0.10 0.12 -0.04 3.15 3.01 2hr9A12 PHE 14 HB3 -0.46 0.25 -0.06 -0.04 3.06 2.74 2hr9A12 PHE 14 HD2 -0.68 0.10 -0.33 -0.04 7.28 6.32 2hr9A12 PHE 14 HE2 -1.00 -0.01 -0.26 -0.04 7.38 6.07 2hr9A12 PHE 14 HZ -0.04 0.01 -0.27 -0.04 7.32 6.97 2hr9A12 SER 15 H 0.35 0.14 0.15 -0.55 8.46 8.55 2hr9A12 SER 15 HA 0.11 0.04 0.98 -0.75 4.49 4.87 2hr9A12 SER 15 HB2 0.07 -0.12 0.06 -0.04 3.95 3.92 2hr9A12 SER 15 HB3 0.07 0.27 0.20 -0.04 3.93 4.43 2hr9A12 ASP 16 H 0.13 0.52 0.23 -0.55 8.40 8.74 2hr9A12 ASP 16 HA 0.03 0.15 0.71 -0.75 4.63 4.77 2hr9A12 ASP 16 HB2 0.32 -0.01 0.07 -0.04 2.71 3.06 2hr9A12 ASP 16 HB3 0.10 -0.07 0.18 -0.04 2.70 2.87 2hr9A12 ILE 17 H -0.03 0.01 -0.56 -0.55 8.25 7.11 2hr9A12 ILE 17 HA -0.11 0.19 0.63 -0.75 4.18 4.14 2hr9A12 ILE 17 HB -0.32 0.04 0.09 -0.04 1.89 1.65 2hr9A12 ILE 17 HG12 -0.21 -0.13 -0.05 -0.04 1.49 1.06 2hr9A12 ILE 17 HG13 -1.57 0.04 -0.26 -0.04 1.21 -0.63 2hr9A12 ILE 17 HG23 -0.08 0.00 -0.03 -0.04 0.93 0.78 2hr9A12 ILE 17 HD13 -0.24 0.01 -0.06 -0.04 0.88 0.55 2hr9A12 TYR 18 H 0.02 0.03 -0.26 -0.55 8.29 7.53 2hr9A12 TYR 18 HA 0.01 0.25 0.85 -0.75 4.56 4.92 2hr9A12 TYR 18 HB2 -0.01 -0.04 -0.04 -0.04 3.06 2.93 2hr9A12 TYR 18 HB3 -0.01 0.29 0.19 -0.04 2.98 3.41 2hr9A12 TYR 18 HD2 0.07 0.07 0.01 -0.04 7.15 7.27 2hr9A12 TYR 18 HE2 0.16 -0.00 -0.03 -0.04 6.85 6.94 2hr9A12 LYS 19 H 0.15 0.34 0.18 -0.55 8.42 8.54 2hr9A12 LYS 19 HA 0.03 0.21 0.81 -0.75 4.32 4.61 2hr9A12 LYS 19 HB2 0.03 0.01 0.25 -0.04 1.87 2.12 2hr9A12 LYS 19 HB3 0.00 -0.00 0.10 -0.04 1.79 1.85 2hr9A12 LYS 19 HG2 0.02 0.07 -0.01 -0.04 1.46 1.49 2hr9A12 LYS 19 HG3 0.03 0.02 -0.02 -0.04 1.46 1.45 2hr9A12 LYS 19 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2hr9A12 LYS 19 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2hr9A12 LYS 19 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 2hr9A12 LYS 19 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2hr9A12 ILE 20 H 0.01 0.31 0.06 -0.55 8.25 8.08 2hr9A12 ILE 20 HA -0.07 0.28 0.67 -0.75 4.18 4.31 2hr9A12 ILE 20 HB -0.01 0.02 0.06 -0.04 1.89 1.91 2hr9A12 ILE 20 HG12 -0.23 0.01 -0.16 -0.04 1.49 1.06 2hr9A12 ILE 20 HG13 -0.14 -0.07 -0.23 -0.04 1.21 0.74 2hr9A12 ILE 20 HG23 -0.04 -0.02 -0.30 -0.04 0.93 0.53 2hr9A12 ILE 20 HD13 0.00 0.07 -0.10 -0.04 0.88 0.81 2hr9A12 ARG 21 H -0.03 0.61 0.29 -0.55 8.46 8.78 2hr9A12 ARG 21 HA -0.01 0.18 0.97 -0.75 4.34 4.73 2hr9A12 ARG 21 HB2 -0.04 -0.04 0.15 -0.04 1.90 1.93 2hr9A12 ARG 21 HB3 -0.03 0.02 -0.03 -0.04 1.80 1.72 2hr9A12 ARG 21 HG2 -0.02 0.08 -0.40 -0.04 1.67 1.29 2hr9A12 ARG 21 HG3 -0.05 0.08 -0.12 -0.04 1.67 1.54 2hr9A12 ARG 21 HD2 -0.04 -0.00 -0.06 -0.04 3.22 3.07 2hr9A12 ARG 21 HD3 -0.06 -0.04 -0.04 -0.04 3.22 3.04 2hr9A12 GLU 22 H 0.01 0.21 0.11 -0.55 8.60 8.38 2hr9A12 GLU 22 HA 0.01 0.17 0.73 -0.75 4.29 4.45 2hr9A12 GLU 22 HB2 0.02 0.03 0.08 -0.04 2.09 2.19 2hr9A12 GLU 22 HB3 0.04 0.02 0.10 -0.04 1.99 2.10 2hr9A12 GLU 22 HG2 0.01 -0.04 0.21 -0.04 2.34 2.47 2hr9A12 GLU 22 HG3 0.01 -0.09 -0.03 -0.04 2.34 2.18 2hr9A12 ILE 23 H -0.03 0.74 0.35 -0.55 8.25 8.76 2hr9A12 ILE 23 HA -0.03 0.18 0.89 -0.75 4.18 4.47 2hr9A12 ILE 23 HB -0.07 -0.07 0.06 -0.04 1.89 1.78 2hr9A12 ILE 23 HG12 -0.06 0.04 -0.21 -0.04 1.49 1.22 2hr9A12 ILE 23 HG13 -0.09 -0.02 -0.21 -0.04 1.21 0.84 2hr9A12 ILE 23 HG23 -0.04 0.03 -0.17 -0.04 0.93 0.71 2hr9A12 ILE 23 HD13 -0.14 0.01 -0.18 -0.04 0.88 0.53 2hr9A12 ALA 24 H -0.04 0.22 0.13 -0.55 8.40 8.16 2hr9A12 ALA 24 HA -0.03 0.10 0.32 -0.75 4.34 3.98 2hr9A12 ALA 24 HB3 -0.08 0.03 -0.06 -0.04 1.41 1.26 2hr9A12 ASP 25 H -0.01 0.07 -0.30 -0.55 8.40 7.61 2hr9A12 ASP 25 HA 0.00 0.06 0.22 -0.75 4.63 4.16 2hr9A12 ASP 25 HB2 0.01 0.24 0.00 -0.04 2.71 2.92 2hr9A12 ASP 25 HB3 0.01 0.03 0.21 -0.04 2.70 2.91 2hr9A12 GLY 26 H -0.01 0.12 -0.45 -0.55 8.43 7.55 2hr9A12 GLY 26 HA2 0.02 -0.02 0.24 -0.51 4.01 3.74 2hr9A12 GLY 26 HA3 0.02 0.16 0.53 -0.51 4.01 4.22 2hr9A12 LEU 27 H -0.01 0.28 -0.80 -0.55 8.37 7.30 2hr9A12 LEU 27 HA 0.06 -0.01 0.34 -0.75 4.35 3.98 2hr9A12 LEU 27 HB2 -0.01 0.36 0.16 -0.04 1.64 2.11 2hr9A12 LEU 27 HB3 -0.10 -0.07 -0.01 -0.04 1.64 1.41 2hr9A12 LEU 27 HG -0.01 -0.06 0.04 -0.04 1.64 1.58 2hr9A12 LEU 27 HD13 0.06 -0.04 -0.05 -0.04 0.93 0.86 2hr9A12 LEU 27 HD23 0.09 0.00 -0.07 -0.04 0.89 0.87 2hr9A12 CYS 28 H -0.08 0.49 -0.22 -0.55 8.50 8.15 2hr9A12 CYS 28 HA -0.11 -0.00 0.96 -0.75 4.58 4.67 2hr9A12 CYS 28 HB2 -0.24 -0.12 -0.17 -0.04 2.97 2.41 2hr9A12 CYS 28 HB3 -0.32 0.16 -0.01 -0.04 2.97 2.77 2hr9A12 LEU 29 H 0.03 0.91 0.30 -0.55 8.37 9.06 2hr9A12 LEU 29 HA 0.01 0.17 0.92 -0.75 4.35 4.69 2hr9A12 LEU 29 HB2 0.10 -0.03 -0.11 -0.04 1.64 1.57 2hr9A12 LEU 29 HB3 0.03 -0.01 -0.24 -0.04 1.64 1.39 2hr9A12 LEU 29 HG 0.10 -0.04 -0.68 -0.04 1.64 0.98 2hr9A12 LEU 29 HD13 0.29 -0.00 -0.27 -0.04 0.93 0.90 2hr9A12 LEU 29 HD23 0.13 0.00 -0.19 -0.04 0.89 0.79 2hr9A12 GLU 30 H -0.02 0.91 0.28 -0.55 8.60 9.23 2hr9A12 GLU 30 HA 0.01 0.38 0.92 -0.75 4.29 4.84 2hr9A12 GLU 30 HB2 -0.01 -0.02 0.23 -0.04 2.09 2.24 2hr9A12 GLU 30 HB3 0.18 0.01 -0.08 -0.04 1.99 2.05 2hr9A12 GLU 30 HG2 0.06 0.01 -0.16 -0.04 2.34 2.21 2hr9A12 GLU 30 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.25 2hr9A12 VAL 31 H -0.06 0.76 0.32 -0.55 8.24 8.70 2hr9A12 VAL 31 HA -0.15 0.12 0.62 -0.75 4.13 3.97 2hr9A12 VAL 31 HB -0.21 -0.08 0.14 -0.04 2.12 1.93 2hr9A12 VAL 31 HG13 -0.24 0.01 -0.20 -0.04 0.97 0.50 2hr9A12 VAL 31 HG23 -1.13 0.03 -0.16 -0.04 0.95 -0.35 2hr9A12 GLU 32 H -0.03 0.50 0.16 -0.55 8.60 8.69 2hr9A12 GLU 32 HA 0.01 0.10 0.71 -0.75 4.29 4.35 2hr9A12 GLU 32 HB2 0.00 0.11 0.33 -0.04 2.09 2.49 2hr9A12 GLU 32 HB3 0.01 0.04 0.06 -0.04 1.99 2.06 2hr9A12 GLU 32 HG2 -0.03 -0.01 -0.08 -0.04 2.34 2.18 2hr9A12 GLU 32 HG3 -0.04 -0.00 -0.09 -0.04 2.34 2.17 2hr9A12 GLY 33 H -0.06 0.77 0.36 -0.55 8.43 8.96 2hr9A12 GLY 33 HA2 -0.20 0.16 0.86 -0.51 4.01 4.33 2hr9A12 GLY 33 HA3 -0.19 -0.17 0.43 -0.51 4.01 3.58 2hr9A12 LYS 34 H -0.06 -0.07 0.19 -0.55 8.42 7.92 2hr9A12 LYS 34 HA 0.02 0.08 0.55 -0.75 4.32 4.20 2hr9A12 LYS 34 HB2 0.02 0.08 0.00 -0.04 1.87 1.93 2hr9A12 LYS 34 HB3 0.03 0.25 0.04 -0.04 1.79 2.07 2hr9A12 LYS 34 HG2 0.07 -0.11 -0.18 -0.04 1.46 1.21 2hr9A12 LYS 34 HG3 0.03 -0.05 0.05 -0.04 1.46 1.45 2hr9A12 LYS 34 HD2 0.04 0.04 -0.05 -0.04 1.69 1.68 2hr9A12 LYS 34 HD3 0.07 0.05 -0.06 -0.04 1.68 1.70 2hr9A12 LYS 34 HE2 0.08 0.03 -0.02 -0.04 2.99 3.03 2hr9A12 LYS 34 HE3 0.05 -0.07 -0.01 -0.04 2.99 2.92 2hr9A12 MET 35 H 0.02 0.23 0.15 -0.55 8.47 8.33 2hr9A12 MET 35 HA 0.01 0.12 0.32 -0.75 4.52 4.21 2hr9A12 MET 35 HB2 0.01 0.03 0.13 -0.04 2.15 2.28 2hr9A12 MET 35 HB3 0.01 0.02 -0.16 -0.04 2.03 1.86 2hr9A12 MET 35 HG2 0.06 -0.10 -0.17 -0.04 2.63 2.38 2hr9A12 MET 35 HG3 0.08 0.03 0.07 -0.04 2.56 2.69 2hr9A12 MET 35 HE3 -0.05 0.05 0.07 -0.04 2.10 2.12 2hr9A12 VAL 36 H 0.00 0.74 0.44 -0.55 8.24 8.86 2hr9A12 VAL 36 HA 0.01 0.12 0.94 -0.75 4.13 4.44 2hr9A12 VAL 36 HB 0.00 0.05 0.03 -0.04 2.12 2.16 2hr9A12 VAL 36 HG13 0.01 0.03 -0.02 -0.04 0.97 0.95 2hr9A12 VAL 36 HG23 -0.00 -0.02 0.13 -0.04 0.95 1.01 2hr9A12 SER 37 H 0.00 0.15 0.18 -0.55 8.46 8.24 2hr9A12 SER 37 HA 0.00 0.31 0.93 -0.75 4.49 4.97 2hr9A12 SER 37 HB2 -0.00 0.01 0.04 -0.04 3.95 3.96 2hr9A12 SER 37 HB3 -0.00 -0.04 -0.06 -0.04 3.93 3.78 2hr9A12 ARG 38 H 0.00 0.37 0.24 -0.55 8.46 8.51 2hr9A12 ARG 38 HA 0.00 0.03 0.85 -0.75 4.34 4.47 2hr9A12 ARG 38 HB2 0.00 0.07 -0.13 -0.04 1.90 1.80 2hr9A12 ARG 38 HB3 0.00 0.06 0.16 -0.04 1.80 1.98 2hr9A12 ARG 38 HG2 0.00 -0.00 -0.50 -0.04 1.67 1.13 2hr9A12 ARG 38 HG3 0.00 -0.12 -0.15 -0.04 1.67 1.37 2hr9A12 ARG 38 HD2 0.00 -0.00 -0.07 -0.04 3.22 3.11 2hr9A12 ARG 38 HD3 0.00 0.05 -0.06 -0.04 3.22 3.17 2hr9A12 THR 39 H 0.00 0.05 0.11 -0.55 8.28 7.89 2hr9A12 THR 39 HA 0.00 0.22 0.87 -0.75 4.39 4.72 2hr9A12 THR 39 HB -0.00 0.04 0.01 -0.04 4.32 4.33 2hr9A12 THR 39 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.07 2hr9A12 GLU 40 H 0.00 -0.16 0.14 -0.55 8.60 8.04 2hr9A12 GLU 40 HA 0.00 0.23 0.81 -0.75 4.29 4.59 2hr9A12 GLU 40 HB2 0.00 -0.01 0.12 -0.04 2.09 2.16 2hr9A12 GLU 40 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 2hr9A12 GLU 40 HG2 0.00 0.23 -0.26 -0.04 2.34 2.26 2hr9A12 GLU 40 HG3 0.00 -0.08 -0.22 -0.04 2.34 2.00 2hr9A12 GLY 41 H 0.00 0.04 0.20 -0.55 8.43 8.13 2hr9A12 GLY 41 HA2 0.00 0.09 0.36 -0.51 4.01 3.96 2hr9A12 GLY 41 HA3 0.00 0.14 0.46 -0.51 4.01 4.10 2hr9A12 ASN 42 H 0.00 0.29 0.12 -0.55 8.53 8.39 2hr9A12 ASN 42 HA 0.00 0.14 1.03 -0.75 4.76 5.18 2hr9A12 ASN 42 HB2 0.00 0.01 -0.01 -0.04 2.88 2.84 2hr9A12 ASN 42 HB3 0.00 0.05 0.12 -0.04 2.79 2.92 2hr9A12 ASN 42 HD21 0.00 -0.01 0.16 -0.04 7.03 7.14 2hr9A12 ASN 42 HD22 0.00 0.03 0.04 -0.04 7.74 7.77 2hr9A12 ILE 43 H 0.00 0.17 0.13 -0.55 8.25 8.00 2hr9A12 ILE 43 HA 0.00 0.08 0.29 -0.75 4.18 3.80 2hr9A12 ILE 43 HB 0.00 0.20 0.11 -0.04 1.89 2.16 2hr9A12 ILE 43 HG12 0.00 0.04 -0.00 -0.04 1.49 1.48 2hr9A12 ILE 43 HG13 0.00 -0.14 -0.12 -0.04 1.21 0.91 2hr9A12 ILE 43 HG23 0.00 0.01 0.09 -0.04 0.93 1.00 2hr9A12 ILE 43 HD13 0.00 0.02 -0.12 -0.04 0.88 0.75 2hr9A12 ASP 44 H 0.00 -0.07 -0.36 -0.55 8.40 7.42 2hr9A12 ASP 44 HA 0.00 0.20 0.54 -0.75 4.63 4.62 2hr9A12 ASP 44 HB2 0.00 -0.07 -0.09 -0.04 2.71 2.51 2hr9A12 ASP 44 HB3 0.00 -0.10 0.02 -0.04 2.70 2.58 2hr9A12 ASP 45 H 0.00 -0.01 0.00 -0.55 8.40 7.84 2hr9A12 ASP 45 HA 0.00 0.07 0.49 -0.75 4.63 4.44 2hr9A12 ASP 45 HB2 0.00 -0.01 0.08 -0.04 2.71 2.75 2hr9A12 ASP 45 HB3 0.00 0.05 -0.11 -0.04 2.70 2.60 2hr9A12 SER 46 H 0.00 0.02 0.15 -0.55 8.46 8.08 2hr9A12 SER 46 HA 0.00 0.25 0.77 -0.75 4.49 4.76 2hr9A12 SER 46 HB2 0.00 -0.12 0.17 -0.04 3.95 3.95 2hr9A12 SER 46 HB3 0.00 0.05 0.01 -0.04 3.93 3.95 2hr9A12 LEU 47 H 0.00 0.00 0.14 -0.55 8.37 7.97 2hr9A12 LEU 47 HA 0.00 0.12 0.47 -0.75 4.35 4.19 2hr9A12 LEU 47 HB2 0.00 -0.10 0.10 -0.04 1.64 1.60 2hr9A12 LEU 47 HB3 0.00 0.10 0.06 -0.04 1.64 1.76 2hr9A12 LEU 47 HG 0.00 -0.10 0.12 -0.04 1.64 1.62 2hr9A12 LEU 47 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2hr9A12 LEU 47 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 2hr9A12 ILE 48 H 0.00 -0.13 -0.14 -0.55 8.25 7.43 2hr9A12 ILE 48 HA 0.00 -0.08 0.24 -0.75 4.18 3.59 2hr9A12 ILE 48 HB 0.00 0.32 -0.18 -0.04 1.89 2.00 2hr9A12 ILE 48 HG12 0.00 -0.09 -0.16 -0.04 1.49 1.21 2hr9A12 ILE 48 HG13 0.00 -0.17 -0.77 -0.04 1.21 0.23 2hr9A12 ILE 48 HG23 0.00 -0.03 -0.03 -0.04 0.93 0.84 2hr9A12 ILE 48 HD13 0.00 0.06 -0.17 -0.04 0.88 0.73 2hr9A12 GLY 49 H 0.00 -0.01 0.07 -0.55 8.43 7.95 2hr9A12 GLY 49 HA2 0.00 0.06 0.24 -0.51 4.01 3.80 2hr9A12 GLY 49 HA3 0.00 0.20 0.69 -0.51 4.01 4.40 2hr9A12 GLY 50 H 0.00 0.10 0.06 -0.55 8.43 8.04 2hr9A12 GLY 50 HA2 0.00 0.18 0.74 -0.51 4.01 4.41 2hr9A12 GLY 50 HA3 0.00 0.01 0.29 -0.51 4.01 3.80 2hr9A12 ASN 51 H 0.00 0.28 -0.02 -0.55 8.53 8.24 2hr9A12 ASN 51 HA 0.00 0.03 0.45 -0.75 4.76 4.49 2hr9A12 ASN 51 HB2 0.00 -0.08 -0.32 -0.04 2.88 2.43 2hr9A12 ASN 51 HB3 0.00 0.05 -0.15 -0.04 2.79 2.65 2hr9A12 ASN 51 HD21 0.00 -0.06 -0.11 -0.04 7.03 6.82 2hr9A12 ASN 51 HD22 0.00 0.00 -0.01 -0.04 7.74 7.69 2hr9A12 ALA 52 H 0.00 0.05 0.10 -0.55 8.40 8.01 2hr9A12 ALA 52 HA 0.00 0.25 0.95 -0.75 4.34 4.79 2hr9A12 ALA 52 HB3 0.00 0.02 0.04 -0.04 1.41 1.42 2hr9A12 SER 53 H -0.00 -0.11 0.16 -0.55 8.46 7.96 2hr9A12 SER 53 HA -0.00 0.24 0.79 -0.75 4.49 4.77 2hr9A12 SER 53 HB2 -0.00 0.09 -0.12 -0.04 3.95 3.88 2hr9A12 SER 53 HB3 -0.00 -0.12 0.12 -0.04 3.93 3.89 2hr9A12 ALA 54 H -0.00 0.05 0.22 -0.55 8.40 8.12 2hr9A12 ALA 54 HA -0.00 0.11 0.47 -0.75 4.34 4.17 2hr9A12 ALA 54 HB3 -0.00 0.05 0.01 -0.04 1.41 1.43 2hr9A12 GLU 55 H -0.00 0.06 0.20 -0.55 8.60 8.32 2hr9A12 GLU 55 HA -0.00 0.23 0.87 -0.75 4.29 4.64 2hr9A12 GLU 55 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 2hr9A12 GLU 55 HB3 -0.00 0.03 -0.04 -0.04 1.99 1.93 2hr9A12 GLU 55 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 2hr9A12 GLU 55 HG3 0.00 -0.16 0.14 -0.04 2.34 2.27 2hr9A12 GLY 56 H 0.00 0.11 0.13 -0.55 8.43 8.13 2hr9A12 GLY 56 HA2 0.00 0.14 0.64 -0.51 4.01 4.28 2hr9A12 GLY 56 HA3 0.00 0.07 0.40 -0.51 4.01 3.98 2hr9A12 PRO 57 HA 0.00 0.09 0.37 -0.51 4.44 4.38 2hr9A12 PRO 57 HB2 0.00 0.04 0.08 -0.04 2.28 2.35 2hr9A12 PRO 57 HB3 0.00 0.09 0.13 -0.04 2.02 2.20 2hr9A12 PRO 57 HG2 0.00 0.08 0.13 -0.04 2.03 2.19 2hr9A12 PRO 57 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 2hr9A12 PRO 57 HD2 0.00 0.02 0.24 -0.04 3.68 3.90 2hr9A12 PRO 57 HD3 0.00 0.11 0.23 -0.04 3.65 3.95 2hr9A12 GLU 58 H 0.00 -0.05 -0.45 -0.55 8.60 7.55 2hr9A12 GLU 58 HA -0.00 -0.08 0.19 -0.75 4.29 3.64 2hr9A12 GLU 58 HB2 0.00 0.13 -0.37 -0.04 2.09 1.80 2hr9A12 GLU 58 HB3 0.00 0.13 0.19 -0.04 1.99 2.27 2hr9A12 GLU 58 HG2 -0.00 -0.02 0.09 -0.04 2.34 2.37 2hr9A12 GLU 58 HG3 -0.00 -0.10 -0.01 -0.04 2.34 2.19 2hr9A12 GLY 59 H 0.00 0.05 -0.31 -0.55 8.43 7.62 2hr9A12 GLY 59 HA2 0.00 -0.07 0.32 -0.51 4.01 3.75 2hr9A12 GLY 59 HA3 0.00 0.16 0.46 -0.51 4.01 4.12 2hr9A12 GLU 60 H 0.00 0.07 0.08 -0.55 8.60 8.20 2hr9A12 GLU 60 HA 0.00 0.02 0.38 -0.75 4.29 3.94 2hr9A12 GLU 60 HB2 0.00 -0.02 -0.37 -0.04 2.09 1.65 2hr9A12 GLU 60 HB3 0.00 0.08 0.04 -0.04 1.99 2.07 2hr9A12 GLU 60 HG2 0.00 -0.03 0.08 -0.04 2.34 2.35 2hr9A12 GLU 60 HG3 0.00 -0.00 0.09 -0.04 2.34 2.39 2hr9A12 GLY 61 H 0.00 0.17 0.18 -0.55 8.43 8.23 2hr9A12 GLY 61 HA2 0.00 0.01 0.34 -0.51 4.01 3.86 2hr9A12 GLY 61 HA3 0.00 0.16 0.63 -0.51 4.01 4.29 2hr9A12 THR 62 H 0.00 0.11 0.16 -0.55 8.28 8.01 2hr9A12 THR 62 HA 0.00 0.15 0.67 -0.75 4.39 4.46 2hr9A12 THR 62 HB 0.00 0.02 0.07 -0.04 4.32 4.38 2hr9A12 THR 62 HG23 0.00 0.01 0.02 -0.04 1.22 1.20 2hr9A12 GLU 63 H 0.00 0.18 0.10 -0.55 8.60 8.34 2hr9A12 GLU 63 HA 0.00 0.13 0.85 -0.75 4.29 4.51 2hr9A12 GLU 63 HB2 0.00 0.01 0.21 -0.04 2.09 2.27 2hr9A12 GLU 63 HB3 0.00 0.02 0.08 -0.04 1.99 2.05 2hr9A12 GLU 63 HG2 0.00 0.02 0.02 -0.04 2.34 2.33 2hr9A12 GLU 63 HG3 0.00 0.03 -0.04 -0.04 2.34 2.28 2hr9A12 SER 64 H 0.00 0.25 0.06 -0.55 8.46 8.22 2hr9A12 SER 64 HA 0.00 0.12 0.58 -0.75 4.49 4.44 2hr9A12 SER 64 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 2hr9A12 SER 64 HB3 0.00 0.10 0.00 -0.04 3.93 3.99 2hr9A12 THR 65 H 0.00 -0.09 -0.11 -0.55 8.28 7.54 2hr9A12 THR 65 HA 0.00 -0.10 0.37 -0.75 4.39 3.91 2hr9A12 THR 65 HB 0.00 0.22 0.12 -0.04 4.32 4.62 2hr9A12 THR 65 HG23 0.00 -0.00 0.00 -0.04 1.22 1.18 2hr9A12 VAL 66 H 0.00 0.01 0.14 -0.55 8.24 7.84 2hr9A12 VAL 66 HA 0.00 0.39 0.67 -0.75 4.13 4.43 2hr9A12 VAL 66 HB -0.00 -0.03 0.07 -0.04 2.12 2.12 2hr9A12 VAL 66 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.76 2hr9A12 VAL 66 HG23 -0.00 -0.02 0.05 -0.04 0.95 0.93 2hr9A12 ILE 67 H 0.00 0.43 0.34 -0.55 8.25 8.47 2hr9A12 ILE 67 HA 0.00 0.16 0.94 -0.75 4.18 4.53 2hr9A12 ILE 67 HB 0.00 -0.02 -0.05 -0.04 1.89 1.78 2hr9A12 ILE 67 HG12 0.00 -0.04 0.22 -0.04 1.49 1.63 2hr9A12 ILE 67 HG13 0.00 -0.03 -0.00 -0.04 1.21 1.14 2hr9A12 ILE 67 HG23 0.01 0.03 -0.04 -0.04 0.93 0.89 2hr9A12 ILE 67 HD13 0.00 0.01 -0.19 -0.04 0.88 0.66 2hr9A12 THR 68 H 0.01 0.26 0.09 -0.55 8.28 8.08 2hr9A12 THR 68 HA 0.00 0.44 0.86 -0.75 4.39 4.94 2hr9A12 THR 68 HB 0.00 0.03 -0.01 -0.04 4.32 4.30 2hr9A12 THR 68 HG23 -0.00 -0.00 -0.36 -0.04 1.22 0.81 2hr9A12 GLY 69 H 0.00 0.49 0.16 -0.55 8.43 8.55 2hr9A12 GLY 69 HA2 0.02 0.17 0.66 -0.51 4.01 4.35 2hr9A12 GLY 69 HA3 0.01 0.10 0.26 -0.51 4.01 3.87 2hr9A12 VAL 70 H -0.01 0.20 0.10 -0.55 8.24 7.99 2hr9A12 VAL 70 HA -0.03 0.06 0.39 -0.75 4.13 3.80 2hr9A12 VAL 70 HB -0.11 0.02 0.08 -0.04 2.12 2.06 2hr9A12 VAL 70 HG13 -0.14 -0.02 -0.08 -0.04 0.97 0.69 2hr9A12 VAL 70 HG23 -0.08 0.03 -0.02 -0.04 0.95 0.84 2hr9A12 ASP 71 H -0.05 0.37 0.26 -0.55 8.40 8.44 2hr9A12 ASP 71 HA -0.04 0.15 0.45 -0.75 4.63 4.44 2hr9A12 ASP 71 HB2 0.00 0.29 0.31 -0.04 2.71 3.27 2hr9A12 ASP 71 HB3 0.01 -0.07 0.14 -0.04 2.70 2.74 2hr9A12 ILE 72 H -0.23 0.08 0.03 -0.55 8.25 7.58 2hr9A12 ILE 72 HA -0.53 0.11 0.35 -0.75 4.18 3.35 2hr9A12 ILE 72 HB 0.03 0.12 0.03 -0.04 1.89 2.03 2hr9A12 ILE 72 HG12 -0.20 -0.22 -0.05 -0.04 1.49 0.99 2hr9A12 ILE 72 HG13 -0.04 0.11 -0.33 -0.04 1.21 0.91 2hr9A12 ILE 72 HG23 -1.17 -0.00 -0.00 -0.04 0.93 -0.28 2hr9A12 ILE 72 HD13 -0.19 0.02 -0.12 -0.04 0.88 0.55 2hr9A12 VAL 73 H -0.11 -0.01 -0.63 -0.55 8.24 6.94 2hr9A12 VAL 73 HA 0.08 0.07 0.40 -0.75 4.13 3.93 2hr9A12 VAL 73 HB -0.04 0.09 0.01 -0.04 2.12 2.15 2hr9A12 VAL 73 HG13 0.15 0.02 -0.10 -0.04 0.97 1.01 2hr9A12 VAL 73 HG23 -0.22 -0.03 -0.10 -0.04 0.95 0.57 2hr9A12 MET 74 H -0.07 0.37 -0.15 -0.55 8.47 8.07 2hr9A12 MET 74 HA -0.07 0.12 0.55 -0.75 4.52 4.36 2hr9A12 MET 74 HB2 -0.06 0.05 0.19 -0.04 2.15 2.29 2hr9A12 MET 74 HB3 -0.07 -0.01 -0.02 -0.04 2.03 1.89 2hr9A12 MET 74 HG2 -0.02 0.00 -0.04 -0.04 2.63 2.53 2hr9A12 MET 74 HG3 -0.02 0.04 -0.12 -0.04 2.56 2.42 2hr9A12 MET 74 HE3 -0.01 -0.01 -0.09 -0.04 2.10 1.94 2hr9A12 ASN 75 H -0.16 0.60 0.04 -0.55 8.53 8.47 2hr9A12 ASN 75 HA -0.11 0.14 0.59 -0.75 4.76 4.62 2hr9A12 ASN 75 HB2 -0.04 0.00 0.01 -0.04 2.88 2.81 2hr9A12 ASN 75 HB3 -0.06 -0.02 0.04 -0.04 2.79 2.70 2hr9A12 ASN 75 HD21 -0.02 -0.01 -0.17 -0.04 7.03 6.79 2hr9A12 ASN 75 HD22 -0.04 -0.22 -0.53 -0.04 7.74 6.91 2hr9A12 HIS 76 H -0.12 0.32 -0.23 -0.55 8.41 7.83 2hr9A12 HIS 76 HA 0.20 0.16 0.64 -0.75 4.63 4.88 2hr9A12 HIS 76 HB2 0.12 0.03 0.12 -0.04 3.26 3.49 2hr9A12 HIS 76 HB3 0.15 -0.05 0.12 -0.04 3.20 3.38 2hr9A12 HIS 76 HD2 0.14 0.08 -0.22 -0.04 6.97 6.92 2hr9A12 HIS 76 HE1 0.14 -0.14 0.06 -0.04 7.75 7.76 2hr9A12 HIS 77 H -0.01 0.09 -0.75 -0.55 8.41 7.19 2hr9A12 HIS 77 HA 0.08 0.10 0.26 -0.75 4.63 4.32 2hr9A12 HIS 77 HB2 0.10 0.05 -0.04 -0.04 3.26 3.32 2hr9A12 HIS 77 HB3 0.07 -0.03 0.15 -0.04 3.20 3.35 2hr9A12 HIS 77 HD2 0.10 0.10 -0.39 -0.04 6.97 6.73 2hr9A12 HIS 77 HE1 0.04 -0.06 -0.00 -0.04 7.75 7.69 2hr9A12 LEU 78 H 0.19 0.12 -0.24 -0.55 8.37 7.88 2hr9A12 LEU 78 HA 0.23 0.14 0.32 -0.75 4.35 4.28 2hr9A12 LEU 78 HB2 0.21 -0.12 0.07 -0.04 1.64 1.76 2hr9A12 LEU 78 HB3 0.40 -0.04 -0.11 -0.04 1.64 1.85 2hr9A12 LEU 78 HG 0.29 0.06 -0.11 -0.04 1.64 1.84 2hr9A12 LEU 78 HD13 0.19 -0.03 -0.25 -0.04 0.93 0.81 2hr9A12 LEU 78 HD23 0.34 -0.02 -0.26 -0.04 0.89 0.90 2hr9A12 GLN 79 H 0.19 0.81 0.39 -0.55 8.47 9.32 2hr9A12 GLN 79 HA 0.06 0.13 0.95 -0.75 4.36 4.74 2hr9A12 GLN 79 HB2 0.04 -0.11 0.03 -0.04 2.15 2.07 2hr9A12 GLN 79 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 2hr9A12 GLN 79 HG2 0.12 0.18 -0.61 -0.04 2.40 2.05 2hr9A12 GLN 79 HG3 0.09 0.23 -0.05 -0.04 2.39 2.62 2hr9A12 GLN 79 HE21 0.11 0.06 0.05 -0.04 6.97 7.14 2hr9A12 GLN 79 HE22 0.07 -0.08 0.01 -0.04 7.69 7.65 2hr9A12 GLU 80 H -0.21 0.16 0.16 -0.55 8.60 8.17 2hr9A12 GLU 80 HA -0.90 0.31 1.01 -0.75 4.29 3.95 2hr9A12 GLU 80 HB2 -1.30 -0.07 0.08 -0.04 2.09 0.76 2hr9A12 GLU 80 HB3 -0.37 -0.04 0.14 -0.04 1.99 1.69 2hr9A12 GLU 80 HG2 -0.39 0.16 0.03 -0.04 2.34 2.10 2hr9A12 GLU 80 HG3 -1.16 0.03 0.05 -0.04 2.34 1.22 2hr9A12 THR 81 H -0.14 0.44 0.24 -0.55 8.28 8.28 2hr9A12 THR 81 HA -0.07 0.20 0.89 -0.75 4.39 4.67 2hr9A12 THR 81 HB -0.02 0.04 -0.11 -0.04 4.32 4.19 2hr9A12 THR 81 HG23 0.17 -0.00 -0.18 -0.04 1.22 1.17 2hr9A12 SER 82 H -0.10 0.18 0.18 -0.55 8.46 8.17 2hr9A12 SER 82 HA 0.33 0.23 0.93 -0.75 4.49 5.22 2hr9A12 SER 82 HB2 0.09 -0.02 0.12 -0.04 3.95 4.09 2hr9A12 SER 82 HB3 0.01 0.06 -0.09 -0.04 3.93 3.87 2hr9A12 PHE 83 H 0.41 0.30 0.19 -0.55 8.34 8.69 2hr9A12 PHE 83 HA -0.07 0.04 0.44 -0.75 4.62 4.29 2hr9A12 PHE 83 HB2 -0.89 -0.02 -0.36 -0.04 3.15 1.84 2hr9A12 PHE 83 HB3 -0.26 0.03 -0.09 -0.04 3.06 2.70 2hr9A12 PHE 83 HD2 -0.38 -0.16 -0.09 -0.04 7.28 6.62 2hr9A12 PHE 83 HE2 -0.55 -0.01 -0.04 -0.04 7.38 6.74 2hr9A12 PHE 83 HZ -1.16 0.03 -0.00 -0.04 7.32 6.14 2hr9A12 THR 84 H 0.27 0.10 0.14 -0.55 8.28 8.25 2hr9A12 THR 84 HA -0.06 0.30 0.87 -0.75 4.39 4.74 2hr9A12 THR 84 HB 0.04 -0.29 0.06 -0.04 4.32 4.09 2hr9A12 THR 84 HG23 -0.04 0.02 0.12 -0.04 1.22 1.27 2hr9A12 LYS 85 H -0.16 0.22 0.19 -0.55 8.42 8.12 2hr9A12 LYS 85 HA -0.07 0.17 0.43 -0.75 4.32 4.10 2hr9A12 LYS 85 HB2 -0.08 -0.07 0.19 -0.04 1.87 1.87 2hr9A12 LYS 85 HB3 -0.05 0.08 0.04 -0.04 1.79 1.82 2hr9A12 LYS 85 HG2 -0.15 0.09 0.07 -0.04 1.46 1.42 2hr9A12 LYS 85 HG3 -0.38 0.04 0.08 -0.04 1.46 1.16 2hr9A12 LYS 85 HD2 -0.15 -0.07 0.13 -0.04 1.69 1.56 2hr9A12 LYS 85 HD3 -0.19 0.08 0.07 -0.04 1.68 1.59 2hr9A12 LYS 85 HE2 -0.86 0.04 0.06 -0.04 2.99 2.19 2hr9A12 LYS 85 HE3 -0.28 -0.11 0.17 -0.04 2.99 2.72 2hr9A12 GLU 86 H -0.01 0.11 0.01 -0.55 8.60 8.17 2hr9A12 GLU 86 HA 0.03 0.15 0.47 -0.75 4.29 4.18 2hr9A12 GLU 86 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 2hr9A12 GLU 86 HB3 0.02 0.02 -0.00 -0.04 1.99 1.99 2hr9A12 GLU 86 HG2 0.02 0.01 -0.00 -0.04 2.34 2.33 2hr9A12 GLU 86 HG3 0.01 0.03 0.06 -0.04 2.34 2.41 2hr9A12 ALA 87 H 0.07 -0.01 -0.32 -0.55 8.40 7.59 2hr9A12 ALA 87 HA 0.10 0.11 0.40 -0.75 4.34 4.20 2hr9A12 ALA 87 HB3 0.22 -0.00 0.08 -0.04 1.41 1.68 2hr9A12 TYR 88 H 0.18 0.51 -0.31 -0.55 8.29 8.12 2hr9A12 TYR 88 HA -0.20 0.03 0.40 -0.75 4.56 4.04 2hr9A12 TYR 88 HB2 0.02 0.26 0.14 -0.04 3.06 3.43 2hr9A12 TYR 88 HB3 0.02 0.05 -0.02 -0.04 2.98 2.99 2hr9A12 TYR 88 HD2 -0.30 -0.01 -0.07 -0.04 7.15 6.73 2hr9A12 TYR 88 HE2 -0.21 0.01 -0.11 -0.04 6.85 6.50 2hr9A12 LYS 89 H 0.10 0.34 -0.31 -0.55 8.42 8.00 2hr9A12 LYS 89 HA -0.01 0.04 0.40 -0.75 4.32 4.01 2hr9A12 LYS 89 HB2 0.03 0.18 0.19 -0.04 1.87 2.22 2hr9A12 LYS 89 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 2hr9A12 LYS 89 HG2 0.04 -0.02 0.05 -0.04 1.46 1.48 2hr9A12 LYS 89 HG3 0.07 0.21 0.15 -0.04 1.46 1.85 2hr9A12 LYS 89 HD2 0.02 -0.01 0.08 -0.04 1.69 1.74 2hr9A12 LYS 89 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 2hr9A12 LYS 89 HE2 0.03 0.02 -0.06 -0.04 2.99 2.94 2hr9A12 LYS 89 HE3 0.03 -0.07 -0.36 -0.04 2.99 2.55 2hr9A12 LYS 90 H 0.04 0.35 -0.19 -0.55 8.42 8.06 2hr9A12 LYS 90 HA -0.00 0.07 0.54 -0.75 4.32 4.18 2hr9A12 LYS 90 HB2 0.05 0.05 0.15 -0.04 1.87 2.08 2hr9A12 LYS 90 HB3 0.06 0.02 -0.01 -0.04 1.79 1.81 2hr9A12 LYS 90 HG2 0.02 -0.01 0.01 -0.04 1.46 1.43 2hr9A12 LYS 90 HG3 0.03 -0.00 0.02 -0.04 1.46 1.46 2hr9A12 LYS 90 HD2 0.01 -0.04 0.13 -0.04 1.69 1.75 2hr9A12 LYS 90 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 2hr9A12 LYS 90 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 2hr9A12 LYS 90 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2hr9A12 TYR 91 H 0.05 0.38 -0.27 -0.55 8.29 7.89 2hr9A12 TYR 91 HA -0.09 0.05 0.46 -0.75 4.56 4.23 2hr9A12 TYR 91 HB2 -0.41 0.10 0.07 -0.04 3.06 2.78 2hr9A12 TYR 91 HB3 -0.56 0.04 0.20 -0.04 2.98 2.62 2hr9A12 TYR 91 HD2 -0.55 -0.03 0.00 -0.04 7.15 6.53 2hr9A12 TYR 91 HE2 -0.11 0.10 -0.02 -0.04 6.85 6.77 2hr9A12 ILE 92 H -0.19 0.79 -0.05 -0.55 8.25 8.25 2hr9A12 ILE 92 HA -0.26 0.02 0.44 -0.75 4.18 3.63 2hr9A12 ILE 92 HB -0.31 0.01 0.10 -0.04 1.89 1.64 2hr9A12 ILE 92 HG12 -0.21 0.03 -0.13 -0.04 1.49 1.14 2hr9A12 ILE 92 HG13 -0.35 -0.03 -0.29 -0.04 1.21 0.49 2hr9A12 ILE 92 HG23 -0.14 0.03 0.13 -0.04 0.93 0.92 2hr9A12 ILE 92 HD13 -0.47 -0.01 0.03 -0.04 0.88 0.39 2hr9A12 LYS 93 H -0.13 0.37 -0.25 -0.55 8.42 7.85 2hr9A12 LYS 93 HA -0.16 0.02 0.40 -0.75 4.32 3.84 2hr9A12 LYS 93 HB2 -0.07 0.03 0.13 -0.04 1.87 1.92 2hr9A12 LYS 93 HB3 -0.05 0.10 0.15 -0.04 1.79 1.95 2hr9A12 LYS 93 HG2 -0.03 0.02 -0.09 -0.04 1.46 1.31 2hr9A12 LYS 93 HG3 -0.06 -0.05 0.01 -0.04 1.46 1.33 2hr9A12 LYS 93 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 2hr9A12 LYS 93 HD3 -0.05 -0.01 0.03 -0.04 1.68 1.60 2hr9A12 LYS 93 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 2hr9A12 LYS 93 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 2hr9A12 ASP 94 H -0.07 0.43 -0.27 -0.55 8.40 7.95 2hr9A12 ASP 94 HA -0.02 0.03 0.52 -0.75 4.63 4.40 2hr9A12 ASP 94 HB2 0.04 0.03 0.14 -0.04 2.71 2.88 2hr9A12 ASP 94 HB3 0.06 0.10 0.18 -0.04 2.70 2.99 2hr9A12 TYR 95 H -0.14 0.68 0.03 -0.55 8.29 8.30 2hr9A12 TYR 95 HA -0.13 0.19 0.63 -0.75 4.56 4.50 2hr9A12 TYR 95 HB2 -0.35 0.29 0.10 -0.04 3.06 3.06 2hr9A12 TYR 95 HB3 -0.71 0.17 0.19 -0.04 2.98 2.58 2hr9A12 TYR 95 HD2 -0.44 0.05 -0.09 -0.04 7.15 6.62 2hr9A12 TYR 95 HE2 -0.34 -0.05 -0.00 -0.04 6.85 6.42 2hr9A12 MET 96 H -0.61 0.78 0.02 -0.55 8.47 8.11 2hr9A12 MET 96 HA -0.30 -0.01 0.48 -0.75 4.52 3.94 2hr9A12 MET 96 HB2 -0.42 -0.09 0.08 -0.04 2.15 1.68 2hr9A12 MET 96 HB3 -0.77 0.06 0.16 -0.04 2.03 1.44 2hr9A12 MET 96 HG2 -0.29 -0.08 -0.13 -0.04 2.63 2.09 2hr9A12 MET 96 HG3 -0.20 0.08 0.10 -0.04 2.56 2.50 2hr9A12 MET 96 HE3 -0.07 0.00 0.00 -0.04 2.10 2.00 2hr9A12 LYS 97 H -0.13 0.38 -0.43 -0.55 8.42 7.68 2hr9A12 LYS 97 HA -0.01 -0.02 0.48 -0.75 4.32 4.02 2hr9A12 LYS 97 HB2 -0.02 -0.10 0.10 -0.04 1.87 1.81 2hr9A12 LYS 97 HB3 -0.05 0.21 0.21 -0.04 1.79 2.13 2hr9A12 LYS 97 HG2 -0.04 0.03 0.39 -0.04 1.46 1.81 2hr9A12 LYS 97 HG3 -0.02 0.05 -0.00 -0.04 1.46 1.45 2hr9A12 LYS 97 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 2hr9A12 LYS 97 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.53 2hr9A12 LYS 97 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 2hr9A12 LYS 97 HE3 -0.00 -0.05 -0.00 -0.04 2.99 2.89 2hr9A12 SER 98 H -0.03 0.37 -0.34 -0.55 8.46 7.91 2hr9A12 SER 98 HA 0.00 0.01 0.43 -0.75 4.49 4.18 2hr9A12 SER 98 HB2 0.04 0.27 0.32 -0.04 3.95 4.53 2hr9A12 SER 98 HB3 0.03 -0.08 0.06 -0.04 3.93 3.89 2hr9A12 ILE 99 H -0.02 0.36 -0.27 -0.55 8.25 7.76 2hr9A12 ILE 99 HA -0.08 0.07 0.53 -0.75 4.18 3.95 2hr9A12 ILE 99 HB -0.35 0.08 0.10 -0.04 1.89 1.69 2hr9A12 ILE 99 HG12 -0.03 -0.10 0.06 -0.04 1.49 1.37 2hr9A12 ILE 99 HG13 0.03 0.07 0.01 -0.04 1.21 1.27 2hr9A12 ILE 99 HG23 -0.48 -0.04 -0.17 -0.04 0.93 0.20 2hr9A12 ILE 99 HD13 0.21 -0.01 -0.00 -0.04 0.88 1.04 2hr9A12 LYS 100 H -0.00 0.71 -0.01 -0.55 8.42 8.57 2hr9A12 LYS 100 HA -0.01 -0.02 0.37 -0.75 4.32 3.91 2hr9A12 LYS 100 HB2 0.18 0.06 0.11 -0.04 1.87 2.18 2hr9A12 LYS 100 HB3 0.04 0.02 0.22 -0.04 1.79 2.02 2hr9A12 LYS 100 HG2 0.04 -0.07 -0.03 -0.04 1.46 1.36 2hr9A12 LYS 100 HG3 0.08 -0.01 0.02 -0.04 1.46 1.51 2hr9A12 LYS 100 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 2hr9A12 LYS 100 HD3 0.01 -0.01 -0.16 -0.04 1.68 1.49 2hr9A12 LYS 100 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.93 2hr9A12 LYS 100 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 2hr9A12 GLY 101 H -0.01 0.68 -0.18 -0.55 8.43 8.38 2hr9A12 GLY 101 HA2 -0.00 0.01 0.42 -0.51 4.01 3.93 2hr9A12 GLY 101 HA3 -0.01 0.10 0.29 -0.51 4.01 3.89 2hr9A12 LYS 102 H -0.02 0.41 -0.19 -0.55 8.42 8.06 2hr9A12 LYS 102 HA -0.01 0.03 0.39 -0.75 4.32 3.97 2hr9A12 LYS 102 HB2 -0.01 0.15 0.19 -0.04 1.87 2.15 2hr9A12 LYS 102 HB3 -0.03 0.01 0.11 -0.04 1.79 1.85 2hr9A12 LYS 102 HG2 0.01 0.06 -0.03 -0.04 1.46 1.46 2hr9A12 LYS 102 HG3 -0.01 -0.06 -0.01 -0.04 1.46 1.34 2hr9A12 LYS 102 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.66 2hr9A12 LYS 102 HD3 -0.00 0.04 0.03 -0.04 1.68 1.70 2hr9A12 LYS 102 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 2hr9A12 LYS 102 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 2hr9A12 LEU 103 H -0.06 0.84 -0.21 -0.55 8.37 8.39 2hr9A12 LEU 103 HA -0.04 -0.04 0.43 -0.75 4.35 3.94 2hr9A12 LEU 103 HB2 -0.14 0.20 0.06 -0.04 1.64 1.72 2hr9A12 LEU 103 HB3 -0.06 0.04 0.01 -0.04 1.64 1.59 2hr9A12 LEU 103 HG -0.04 -0.06 -0.13 -0.04 1.64 1.38 2hr9A12 LEU 103 HD13 -0.08 0.07 0.08 -0.04 0.93 0.96 2hr9A12 LEU 103 HD23 -0.08 -0.06 -0.33 -0.04 0.89 0.38 2hr9A12 GLU 104 H -0.02 0.58 -0.24 -0.55 8.60 8.37 2hr9A12 GLU 104 HA -0.00 -0.13 0.37 -0.75 4.29 3.77 2hr9A12 GLU 104 HB2 -0.01 0.26 0.23 -0.04 2.09 2.54 2hr9A12 GLU 104 HB3 -0.00 -0.07 0.05 -0.04 1.99 1.93 2hr9A12 GLU 104 HG2 0.01 -0.10 0.10 -0.04 2.34 2.30 2hr9A12 GLU 104 HG3 0.01 0.20 0.13 -0.04 2.34 2.64 2hr9A12 GLU 105 H -0.01 0.32 -0.63 -0.55 8.60 7.73 2hr9A12 GLU 105 HA -0.01 0.07 0.66 -0.75 4.29 4.26 2hr9A12 GLU 105 HB2 -0.01 0.15 0.09 -0.04 2.09 2.28 2hr9A12 GLU 105 HB3 -0.01 -0.07 0.11 -0.04 1.99 1.98 2hr9A12 GLU 105 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.28 2hr9A12 GLU 105 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2hr9A12 GLN 106 H -0.01 0.25 -0.21 -0.55 8.47 7.94 2hr9A12 GLN 106 HA -0.01 0.16 0.99 -0.75 4.36 4.75 2hr9A12 GLN 106 HB2 -0.02 -0.09 0.18 -0.04 2.15 2.18 2hr9A12 GLN 106 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 2hr9A12 GLN 106 HG2 -0.00 0.02 -0.16 -0.04 2.40 2.21 2hr9A12 GLN 106 HG3 -0.01 0.30 -0.02 -0.04 2.39 2.62 2hr9A12 GLN 106 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.93 2hr9A12 GLN 106 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 2hr9A12 ARG 107 H -0.02 0.28 0.24 -0.55 8.46 8.40 2hr9A12 ARG 107 HA -0.01 0.20 0.94 -0.75 4.34 4.72 2hr9A12 ARG 107 HB2 -0.02 0.04 0.15 -0.04 1.90 2.03 2hr9A12 ARG 107 HB3 -0.01 -0.15 0.21 -0.04 1.80 1.81 2hr9A12 ARG 107 HG2 -0.01 0.04 0.05 -0.04 1.67 1.71 2hr9A12 ARG 107 HG3 -0.01 0.03 -0.13 -0.04 1.67 1.51 2hr9A12 ARG 107 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.17 2hr9A12 ARG 107 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.14 2hr9A12 PRO 108 HA 0.00 0.02 0.30 -0.51 4.44 4.25 2hr9A12 PRO 108 HB2 0.00 -0.04 -0.01 -0.04 2.28 2.18 2hr9A12 PRO 108 HB3 0.00 0.18 0.22 -0.04 2.02 2.37 2hr9A12 PRO 108 HG2 0.00 -0.07 0.01 -0.04 2.03 1.93 2hr9A12 PRO 108 HG3 -0.00 0.16 0.02 -0.04 2.03 2.16 2hr9A12 PRO 108 HD2 -0.00 0.27 -0.31 -0.04 3.68 3.59 2hr9A12 PRO 108 HD3 -0.01 0.24 -0.47 -0.04 3.65 3.37 2hr9A12 GLU 109 H 0.00 0.16 -0.57 -0.55 8.60 7.65 2hr9A12 GLU 109 HA 0.01 0.09 0.49 -0.75 4.29 4.14 2hr9A12 GLU 109 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 2hr9A12 GLU 109 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 2hr9A12 GLU 109 HG2 0.00 -0.05 -0.08 -0.04 2.34 2.17 2hr9A12 GLU 109 HG3 0.01 0.01 -0.18 -0.04 2.34 2.14 2hr9A12 ARG 110 H 0.01 0.74 -0.29 -0.55 8.46 8.36 2hr9A12 ARG 110 HA 0.04 0.16 0.88 -0.75 4.34 4.66 2hr9A12 ARG 110 HB2 0.00 0.23 0.13 -0.04 1.90 2.22 2hr9A12 ARG 110 HB3 0.03 -0.07 0.12 -0.04 1.80 1.83 2hr9A12 ARG 110 HG2 0.02 -0.03 -0.20 -0.04 1.67 1.42 2hr9A12 ARG 110 HG3 0.01 0.03 -0.00 -0.04 1.67 1.67 2hr9A12 ARG 110 HD2 0.05 -0.07 0.07 -0.04 3.22 3.22 2hr9A12 ARG 110 HD3 0.03 0.03 0.01 -0.04 3.22 3.25 2hr9A12 VAL 111 H 0.03 0.32 -0.19 -0.55 8.24 7.84 2hr9A12 VAL 111 HA 0.09 0.07 0.48 -0.75 4.13 4.02 2hr9A12 VAL 111 HB 0.05 -0.02 0.07 -0.04 2.12 2.18 2hr9A12 VAL 111 HG13 0.00 0.05 -0.05 -0.04 0.97 0.93 2hr9A12 VAL 111 HG23 0.03 -0.04 0.09 -0.04 0.95 0.98 2hr9A12 LYS 112 H 0.05 0.21 -0.18 -0.55 8.42 7.94 2hr9A12 LYS 112 HA 0.04 0.07 0.48 -0.75 4.32 4.16 2hr9A12 LYS 112 HB2 0.03 0.09 0.06 -0.04 1.87 2.01 2hr9A12 LYS 112 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 2hr9A12 LYS 112 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 2hr9A12 LYS 112 HG3 0.02 0.09 0.06 -0.04 1.46 1.60 2hr9A12 LYS 112 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 2hr9A12 LYS 112 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 2hr9A12 LYS 112 HE2 0.01 -0.03 0.01 -0.04 2.99 2.95 2hr9A12 LYS 112 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 2hr9A12 PRO 113 HA 0.04 0.05 0.40 -0.51 4.44 4.42 2hr9A12 PRO 113 HB2 0.10 0.08 -0.01 -0.04 2.28 2.40 2hr9A12 PRO 113 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 2hr9A12 PRO 113 HG2 0.05 0.12 0.12 -0.04 2.03 2.28 2hr9A12 PRO 113 HG3 0.04 0.04 0.08 -0.04 2.03 2.15 2hr9A12 PRO 113 HD2 0.08 0.13 -0.49 -0.04 3.68 3.35 2hr9A12 PRO 113 HD3 0.04 0.12 0.04 -0.04 3.65 3.81 2hr9A12 PHE 114 H 0.20 0.37 -0.44 -0.55 8.34 7.92 2hr9A12 PHE 114 HA 0.07 0.02 0.48 -0.75 4.62 4.43 2hr9A12 PHE 114 HB2 0.05 0.07 0.10 -0.04 3.15 3.33 2hr9A12 PHE 114 HB3 0.01 0.13 0.10 -0.04 3.06 3.27 2hr9A12 PHE 114 HD2 0.08 0.03 -0.05 -0.04 7.28 7.30 2hr9A12 PHE 114 HE2 0.03 0.08 0.07 -0.04 7.38 7.51 2hr9A12 PHE 114 HZ -0.36 0.01 0.02 -0.04 7.32 6.95 2hr9A12 MET 115 H 0.10 0.43 -0.24 -0.55 8.47 8.21 2hr9A12 MET 115 HA -0.13 0.03 0.41 -0.75 4.52 4.08 2hr9A12 MET 115 HB2 0.02 0.18 0.29 -0.04 2.15 2.60 2hr9A12 MET 115 HB3 -0.02 -0.04 0.01 -0.04 2.03 1.93 2hr9A12 MET 115 HG2 0.07 -0.00 0.08 -0.04 2.63 2.74 2hr9A12 MET 115 HG3 0.03 0.00 0.04 -0.04 2.56 2.59 2hr9A12 MET 115 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.03 2hr9A12 THR 116 H -0.02 0.44 -0.09 -0.55 8.28 8.06 2hr9A12 THR 116 HA -0.04 0.07 0.50 -0.75 4.39 4.17 2hr9A12 THR 116 HB -0.00 0.06 0.11 -0.04 4.32 4.45 2hr9A12 THR 116 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.13 2hr9A12 GLY 117 H -0.03 0.53 -0.10 -0.55 8.43 8.29 2hr9A12 GLY 117 HA2 -0.01 -0.01 0.44 -0.51 4.01 3.92 2hr9A12 GLY 117 HA3 -0.01 0.16 0.37 -0.51 4.01 4.01 2hr9A12 ALA 118 H -0.28 0.72 -0.26 -0.55 8.40 8.04 2hr9A12 ALA 118 HA -0.03 -0.02 0.42 -0.75 4.34 3.96 2hr9A12 ALA 118 HB3 -0.90 0.02 0.12 -0.04 1.41 0.61 2hr9A12 ALA 119 H -0.15 0.46 -0.14 -0.55 8.40 8.02 2hr9A12 ALA 119 HA -0.07 0.02 0.48 -0.75 4.34 4.02 2hr9A12 ALA 119 HB3 -0.06 0.05 0.10 -0.04 1.41 1.45 2hr9A12 GLU 120 H -0.02 0.45 -0.30 -0.55 8.60 8.18 2hr9A12 GLU 120 HA 0.04 0.06 0.55 -0.75 4.29 4.18 2hr9A12 GLU 120 HB2 0.01 0.16 0.10 -0.04 2.09 2.32 2hr9A12 GLU 120 HB3 0.02 -0.01 0.11 -0.04 1.99 2.07 2hr9A12 GLU 120 HG2 0.04 -0.03 -0.06 -0.04 2.34 2.25 2hr9A12 GLU 120 HG3 0.06 -0.05 0.04 -0.04 2.34 2.35 2hr9A12 GLN 121 H 0.05 0.86 0.01 -0.55 8.47 8.85 2hr9A12 GLN 121 HA 0.08 0.02 0.47 -0.75 4.36 4.19 2hr9A12 GLN 121 HB2 -0.01 0.03 0.10 -0.04 2.15 2.22 2hr9A12 GLN 121 HB3 0.24 0.08 0.08 -0.04 2.02 2.38 2hr9A12 GLN 121 HG2 -0.30 -0.01 -0.12 -0.04 2.40 1.93 2hr9A12 GLN 121 HG3 0.11 -0.03 -0.13 -0.04 2.39 2.29 2hr9A12 GLN 121 HE21 -0.23 0.03 -0.14 -0.04 6.97 6.59 2hr9A12 GLN 121 HE22 -0.15 -0.08 -0.10 -0.04 7.69 7.32 2hr9A12 ILE 122 H 0.11 0.46 -0.24 -0.55 8.25 8.03 2hr9A12 ILE 122 HA 0.23 0.03 0.43 -0.75 4.18 4.11 2hr9A12 ILE 122 HB 0.01 0.36 0.20 -0.04 1.89 2.42 2hr9A12 ILE 122 HG12 0.01 -0.02 0.02 -0.04 1.49 1.45 2hr9A12 ILE 122 HG13 -0.19 -0.00 -0.01 -0.04 1.21 0.97 2hr9A12 ILE 122 HG23 0.02 0.02 -0.06 -0.04 0.93 0.86 2hr9A12 ILE 122 HD13 0.23 -0.01 -0.14 -0.04 0.88 0.91 2hr9A12 LYS 123 H 0.09 0.43 -0.24 -0.55 8.42 8.15 2hr9A12 LYS 123 HA 0.11 -0.00 0.36 -0.75 4.32 4.03 2hr9A12 LYS 123 HB2 0.05 -0.05 0.04 -0.04 1.87 1.88 2hr9A12 LYS 123 HB3 0.05 0.04 0.15 -0.04 1.79 1.99 2hr9A12 LYS 123 HG2 0.08 0.06 0.23 -0.04 1.46 1.79 2hr9A12 LYS 123 HG3 0.09 0.01 -0.03 -0.04 1.46 1.48 2hr9A12 LYS 123 HD2 0.03 -0.07 0.02 -0.04 1.69 1.62 2hr9A12 LYS 123 HD3 0.03 0.05 0.01 -0.04 1.68 1.72 2hr9A12 LYS 123 HE2 0.03 -0.06 0.04 -0.04 2.99 2.96 2hr9A12 LYS 123 HE3 0.06 0.07 0.05 -0.04 2.99 3.13 2hr9A12 HIS 124 H 0.22 0.25 -0.63 -0.55 8.41 7.71 2hr9A12 HIS 124 HA 0.08 0.05 0.40 -0.75 4.63 4.41 2hr9A12 HIS 124 HB2 0.07 0.10 0.11 -0.04 3.26 3.51 2hr9A12 HIS 124 HB3 0.12 0.15 0.14 -0.04 3.20 3.57 2hr9A12 HIS 124 HD2 0.05 -0.00 -0.02 -0.04 6.97 6.96 2hr9A12 HIS 124 HE1 0.14 -0.00 -0.08 -0.04 7.75 7.77 2hr9A12 ILE 125 H 0.33 0.51 -0.06 -0.55 8.25 8.48 2hr9A12 ILE 125 HA 0.52 0.04 0.32 -0.75 4.18 4.31 2hr9A12 ILE 125 HB 0.46 -0.03 -0.10 -0.04 1.89 2.18 2hr9A12 ILE 125 HG12 0.30 0.20 0.34 -0.04 1.49 2.29 2hr9A12 ILE 125 HG13 0.41 0.06 0.07 -0.04 1.21 1.70 2hr9A12 ILE 125 HG23 0.27 -0.02 -0.03 -0.04 0.93 1.12 2hr9A12 ILE 125 HD13 0.43 -0.03 -0.07 -0.04 0.88 1.17 2hr9A12 LEU 126 H 0.26 0.68 -0.24 -0.55 8.37 8.53 2hr9A12 LEU 126 HA 0.25 -0.02 0.34 -0.75 4.35 4.15 2hr9A12 LEU 126 HB2 0.16 0.14 0.11 -0.04 1.64 2.02 2hr9A12 LEU 126 HB3 0.12 -0.05 -0.03 -0.04 1.64 1.64 2hr9A12 LEU 126 HG 0.40 0.08 -0.04 -0.04 1.64 2.04 2hr9A12 LEU 126 HD13 0.15 -0.03 -0.09 -0.04 0.93 0.93 2hr9A12 LEU 126 HD23 0.24 -0.02 0.02 -0.04 0.89 1.09 2hr9A12 ALA 127 H 0.10 0.41 -0.54 -0.55 8.40 7.83 2hr9A12 ALA 127 HA 0.02 -0.01 0.43 -0.75 4.34 4.03 2hr9A12 ALA 127 HB3 -0.01 0.05 0.13 -0.04 1.41 1.53 2hr9A12 ASN 128 H -0.02 0.59 -0.62 -0.55 8.53 7.93 2hr9A12 ASN 128 HA -0.13 0.13 0.83 -0.75 4.76 4.84 2hr9A12 ASN 128 HB2 -0.99 0.04 0.09 -0.04 2.88 1.98 2hr9A12 ASN 128 HB3 -0.50 -0.08 0.18 -0.04 2.79 2.34 2hr9A12 ASN 128 HD21 0.09 0.22 -0.04 -0.04 7.03 7.25 2hr9A12 ASN 128 HD22 0.02 -0.04 -0.12 -0.04 7.74 7.56 2hr9A12 PHE 129 H 0.09 0.42 -0.12 -0.55 8.34 8.18 2hr9A12 PHE 129 HA -0.12 0.06 0.34 -0.75 4.62 4.14 2hr9A12 PHE 129 HB2 -0.01 -0.04 0.12 -0.04 3.15 3.18 2hr9A12 PHE 129 HB3 -0.04 0.03 0.15 -0.04 3.06 3.16 2hr9A12 PHE 129 HD2 0.01 -0.04 -0.15 -0.04 7.28 7.06 2hr9A12 PHE 129 HE2 0.18 -0.01 -0.02 -0.04 7.38 7.49 2hr9A12 PHE 129 HZ 0.05 -0.03 0.07 -0.04 7.32 7.38 2hr9A12 LYS 130 H 0.07 0.05 -0.36 -0.55 8.42 7.63 2hr9A12 LYS 130 HA -0.21 0.11 0.47 -0.75 4.32 3.93 2hr9A12 LYS 130 HB2 0.12 -0.05 0.06 -0.04 1.87 1.96 2hr9A12 LYS 130 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.72 2hr9A12 LYS 130 HG2 -0.02 0.03 0.11 -0.04 1.46 1.54 2hr9A12 LYS 130 HG3 0.04 -0.04 0.02 -0.04 1.46 1.44 2hr9A12 LYS 130 HD2 -0.03 0.07 -0.29 -0.04 1.69 1.40 2hr9A12 LYS 130 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2hr9A12 LYS 130 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2hr9A12 LYS 130 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 2hr9A12 ASN 131 H -0.26 0.34 -0.33 -0.55 8.53 7.74 2hr9A12 ASN 131 HA -0.05 0.08 0.69 -0.75 4.76 4.73 2hr9A12 ASN 131 HB2 -0.27 -0.07 0.16 -0.04 2.88 2.65 2hr9A12 ASN 131 HB3 -0.30 -0.01 -0.01 -0.04 2.79 2.43 2hr9A12 ASN 131 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.98 2hr9A12 ASN 131 HD22 0.05 -0.01 0.01 -0.04 7.74 7.74 2hr9A12 TYR 132 H -0.37 0.42 0.03 -0.55 8.29 7.82 2hr9A12 TYR 132 HA -0.20 0.23 0.85 -0.75 4.56 4.69 2hr9A12 TYR 132 HB2 -0.14 -0.02 -0.09 -0.04 3.06 2.77 2hr9A12 TYR 132 HB3 -0.15 -0.08 -0.07 -0.04 2.98 2.63 2hr9A12 TYR 132 HD2 -0.02 0.04 -0.39 -0.04 7.15 6.74 2hr9A12 TYR 132 HE2 0.08 -0.02 -0.10 -0.04 6.85 6.77 2hr9A12 GLN 133 H -0.11 0.28 0.22 -0.55 8.47 8.32 2hr9A12 GLN 133 HA -0.66 0.23 0.96 -0.75 4.36 4.13 2hr9A12 GLN 133 HB2 0.03 0.04 0.08 -0.04 2.15 2.27 2hr9A12 GLN 133 HB3 0.11 0.02 -0.02 -0.04 2.02 2.08 2hr9A12 GLN 133 HG2 -0.20 0.11 -0.20 -0.04 2.40 2.07 2hr9A12 GLN 133 HG3 -0.05 -0.05 -0.01 -0.04 2.39 2.24 2hr9A12 GLN 133 HE21 -0.38 -0.08 0.10 -0.04 6.97 6.57 2hr9A12 GLN 133 HE22 -0.39 0.08 0.02 -0.04 7.69 7.36 2hr9A12 PHE 134 H -0.65 0.23 0.16 -0.55 8.34 7.52 2hr9A12 PHE 134 HA 0.11 0.08 0.57 -0.75 4.62 4.63 2hr9A12 PHE 134 HB2 0.05 -0.03 -0.04 -0.04 3.15 3.09 2hr9A12 PHE 134 HB3 0.19 -0.03 -0.06 -0.04 3.06 3.12 2hr9A12 PHE 134 HD2 0.14 0.06 -0.26 -0.04 7.28 7.17 2hr9A12 PHE 134 HE2 -0.14 -0.06 -0.08 -0.04 7.38 7.06 2hr9A12 PHE 134 HZ 0.07 -0.00 -0.11 -0.04 7.32 7.24 2hr9A12 PHE 135 H 0.27 0.18 0.30 -0.55 8.34 8.54 2hr9A12 PHE 135 HA 0.08 0.35 1.00 -0.75 4.62 5.29 2hr9A12 PHE 135 HB2 -0.06 0.17 0.12 -0.04 3.15 3.35 2hr9A12 PHE 135 HB3 0.04 -0.04 -0.09 -0.04 3.06 2.93 2hr9A12 PHE 135 HD2 -0.03 0.03 -0.45 -0.04 7.28 6.78 2hr9A12 PHE 135 HE2 -0.06 0.01 -0.12 -0.04 7.38 7.17 2hr9A12 PHE 135 HZ -0.04 0.00 -0.06 -0.04 7.32 7.18 2hr9A12 ILE 136 H 0.12 0.95 0.43 -0.55 8.25 9.20 2hr9A12 ILE 136 HA 0.18 0.12 1.02 -0.75 4.18 4.74 2hr9A12 ILE 136 HB 0.10 0.08 0.06 -0.04 1.89 2.09 2hr9A12 ILE 136 HG12 0.14 -0.05 -0.26 -0.04 1.49 1.28 2hr9A12 ILE 136 HG13 0.09 0.13 -0.04 -0.04 1.21 1.35 2hr9A12 ILE 136 HG23 0.11 -0.02 0.12 -0.04 0.93 1.10 2hr9A12 ILE 136 HD13 0.12 -0.00 -0.19 -0.04 0.88 0.77 2hr9A12 GLY 137 H 0.15 0.03 0.19 -0.55 8.43 8.26 2hr9A12 GLY 137 HA2 0.18 0.25 0.33 -0.51 4.01 4.26 2hr9A12 GLY 137 HA3 0.13 -0.07 0.40 -0.51 4.01 3.96 2hr9A12 GLU 138 H 0.11 0.17 0.11 -0.55 8.60 8.45 2hr9A12 GLU 138 HA 0.11 0.33 0.46 -0.75 4.29 4.44 2hr9A12 GLU 138 HB2 0.04 0.01 0.13 -0.04 2.09 2.23 2hr9A12 GLU 138 HB3 0.09 0.13 0.13 -0.04 1.99 2.29 2hr9A12 GLU 138 HG2 0.03 -0.19 -0.05 -0.04 2.34 2.09 2hr9A12 GLU 138 HG3 -0.01 0.01 -0.14 -0.04 2.34 2.15 2hr9A12 ASN 139 H 0.07 -0.15 -0.49 -0.55 8.53 7.42 2hr9A12 ASN 139 HA 0.04 0.24 0.66 -0.75 4.76 4.94 2hr9A12 ASN 139 HB2 0.06 -0.14 0.05 -0.04 2.88 2.80 2hr9A12 ASN 139 HB3 0.04 -0.00 -0.07 -0.04 2.79 2.72 2hr9A12 ASN 139 HD21 0.04 -0.11 -0.03 -0.04 7.03 6.89 2hr9A12 ASN 139 HD22 0.02 0.08 -0.05 -0.04 7.74 7.75 2hr9A12 MET 140 H 0.08 -0.02 -0.23 -0.55 8.47 7.74 2hr9A12 MET 140 HA 0.08 -0.04 0.21 -0.75 4.52 4.02 2hr9A12 MET 140 HB2 0.04 0.23 -0.16 -0.04 2.15 2.22 2hr9A12 MET 140 HB3 0.04 -0.06 0.10 -0.04 2.03 2.07 2hr9A12 MET 140 HG2 0.05 -0.04 -0.08 -0.04 2.63 2.53 2hr9A12 MET 140 HG3 0.06 0.12 -0.37 -0.04 2.56 2.32 2hr9A12 MET 140 HE3 0.02 0.01 -0.13 -0.04 2.10 1.97 2hr9A12 ASN 141 H 0.07 -0.09 -0.19 -0.55 8.53 7.77 2hr9A12 ASN 141 HA 0.06 0.24 0.44 -0.75 4.76 4.75 2hr9A12 ASN 141 HB2 0.07 -0.15 0.10 -0.04 2.88 2.86 2hr9A12 ASN 141 HB3 0.06 0.07 0.02 -0.04 2.79 2.89 2hr9A12 ASN 141 HD21 0.07 -0.10 0.08 -0.04 7.03 7.03 2hr9A12 ASN 141 HD22 0.06 0.04 0.01 -0.04 7.74 7.80 2hr9A12 PRO 142 HA 0.27 0.10 0.31 -0.51 4.44 4.61 2hr9A12 PRO 142 HB2 0.16 0.02 -0.05 -0.04 2.28 2.37 2hr9A12 PRO 142 HB3 0.17 0.02 0.09 -0.04 2.02 2.26 2hr9A12 PRO 142 HG2 0.06 0.02 0.08 -0.04 2.03 2.15 2hr9A12 PRO 142 HG3 0.05 0.11 0.11 -0.04 2.03 2.26 2hr9A12 PRO 142 HD2 0.07 0.02 0.21 -0.04 3.68 3.94 2hr9A12 PRO 142 HD3 0.06 0.40 0.37 -0.04 3.65 4.44 2hr9A12 ASP 143 H 0.10 0.04 -0.36 -0.55 8.40 7.63 2hr9A12 ASP 143 HA 0.10 0.17 0.55 -0.75 4.63 4.69 2hr9A12 ASP 143 HB2 0.07 -0.02 0.03 -0.04 2.71 2.74 2hr9A12 ASP 143 HB3 0.06 -0.03 -0.06 -0.04 2.70 2.63 2hr9A12 GLY 144 H 0.08 0.20 -0.54 -0.55 8.43 7.61 2hr9A12 GLY 144 HA2 0.06 0.04 0.51 -0.51 4.01 4.11 2hr9A12 GLY 144 HA3 0.05 -0.12 0.40 -0.51 4.01 3.82 2hr9A12 MET 145 H 0.00 -0.02 0.20 -0.55 8.47 8.11 2hr9A12 MET 145 HA -0.77 0.28 0.89 -0.75 4.52 4.17 2hr9A12 MET 145 HB2 -0.20 -0.02 0.20 -0.04 2.15 2.09 2hr9A12 MET 145 HB3 0.02 0.04 0.04 -0.04 2.03 2.09 2hr9A12 MET 145 HG2 0.11 -0.13 0.13 -0.04 2.63 2.69 2hr9A12 MET 145 HG3 0.09 -0.01 -0.15 -0.04 2.56 2.46 2hr9A12 MET 145 HE3 0.28 -0.00 0.01 -0.04 2.10 2.34 2hr9A12 VAL 146 H -0.53 0.17 0.18 -0.55 8.24 7.52 2hr9A12 VAL 146 HA 0.01 0.23 0.93 -0.75 4.13 4.54 2hr9A12 VAL 146 HB -0.11 -0.01 -0.01 -0.04 2.12 1.94 2hr9A12 VAL 146 HG13 0.31 0.01 -0.16 -0.04 0.97 1.09 2hr9A12 VAL 146 HG23 -0.03 0.03 -0.32 -0.04 0.95 0.58 2hr9A12 ALA 147 H 0.06 0.46 0.30 -0.55 8.40 8.68 2hr9A12 ALA 147 HA -0.58 0.29 1.02 -0.75 4.34 4.32 2hr9A12 ALA 147 HB3 -0.49 -0.05 0.02 -0.04 1.41 0.85 2hr9A12 LEU 148 H -0.22 0.48 0.22 -0.55 8.37 8.31 2hr9A12 LEU 148 HA -0.02 0.46 0.76 -0.75 4.35 4.80 2hr9A12 LEU 148 HB2 -0.19 -0.09 0.22 -0.04 1.64 1.54 2hr9A12 LEU 148 HB3 -0.08 0.04 -0.01 -0.04 1.64 1.55 2hr9A12 LEU 148 HG 0.10 -0.01 -0.07 -0.04 1.64 1.62 2hr9A12 LEU 148 HD13 0.18 -0.00 -0.05 -0.04 0.93 1.02 2hr9A12 LEU 148 HD23 0.36 0.02 -0.21 -0.04 0.89 1.02 2hr9A12 LEU 149 H -0.11 0.59 0.34 -0.55 8.37 8.64 2hr9A12 LEU 149 HA -0.51 0.12 0.76 -0.75 4.35 3.97 2hr9A12 LEU 149 HB2 -0.79 -0.03 -0.05 -0.04 1.64 0.72 2hr9A12 LEU 149 HB3 -0.52 0.03 0.12 -0.04 1.64 1.23 2hr9A12 LEU 149 HG -0.64 0.10 -0.35 -0.04 1.64 0.71 2hr9A12 LEU 149 HD13 -0.49 -0.04 -0.21 -0.04 0.93 0.15 2hr9A12 LEU 149 HD23 -0.54 -0.01 -0.10 -0.04 0.89 0.20 2hr9A12 ASP 150 H -0.82 1.01 0.49 -0.55 8.40 8.53 2hr9A12 ASP 150 HA -0.41 0.26 0.94 -0.75 4.63 4.66 2hr9A12 ASP 150 HB2 -1.44 -0.03 -0.02 -0.04 2.71 1.19 2hr9A12 ASP 150 HB3 -0.21 0.04 0.06 -0.04 2.70 2.55 2hr9A12 TYR 151 H 0.04 0.24 0.17 -0.55 8.29 8.19 2hr9A12 TYR 151 HA 0.12 0.09 0.84 -0.75 4.56 4.86 2hr9A12 TYR 151 HB2 0.05 0.09 0.05 -0.04 3.06 3.21 2hr9A12 TYR 151 HB3 0.04 -0.16 -0.14 -0.04 2.98 2.67 2hr9A12 TYR 151 HD2 0.00 0.01 -0.19 -0.04 7.15 6.93 2hr9A12 TYR 151 HE2 -0.03 -0.00 -0.08 -0.04 6.85 6.69 2hr9A12 ARG 152 H 0.22 0.30 0.08 -0.55 8.46 8.51 2hr9A12 ARG 152 HA -0.06 0.15 0.35 -0.75 4.34 4.03 2hr9A12 ARG 152 HB2 0.04 -0.22 0.22 -0.04 1.90 1.91 2hr9A12 ARG 152 HB3 -0.01 -0.17 0.22 -0.04 1.80 1.80 2hr9A12 ARG 152 HG2 -0.05 0.27 0.10 -0.04 1.67 1.95 2hr9A12 ARG 152 HG3 -0.04 -0.03 0.11 -0.04 1.67 1.67 2hr9A12 ARG 152 HD2 -0.14 -0.14 0.12 -0.04 3.22 3.03 2hr9A12 ARG 152 HD3 -0.38 0.07 -0.01 -0.04 3.22 2.86 2hr9A12 GLU 153 H -0.02 0.13 0.17 -0.55 8.60 8.34 2hr9A12 GLU 153 HA 0.04 0.19 0.43 -0.75 4.29 4.19 2hr9A12 GLU 153 HB2 -0.01 -0.08 0.16 -0.04 2.09 2.12 2hr9A12 GLU 153 HB3 0.01 0.07 -0.00 -0.04 1.99 2.02 2hr9A12 GLU 153 HG2 0.00 0.04 0.04 -0.04 2.34 2.38 2hr9A12 GLU 153 HG3 0.01 0.06 0.05 -0.04 2.34 2.42 2hr9A12 ASP 154 H 0.01 -0.03 -0.11 -0.55 8.40 7.72 2hr9A12 ASP 154 HA 0.00 0.20 0.50 -0.75 4.63 4.58 2hr9A12 ASP 154 HB2 -0.00 0.00 0.06 -0.04 2.71 2.73 2hr9A12 ASP 154 HB3 -0.00 -0.14 -0.02 -0.04 2.70 2.50 2hr9A12 GLY 155 H 0.04 -0.01 -0.72 -0.55 8.43 7.20 2hr9A12 GLY 155 HA2 0.07 0.05 0.09 -0.51 4.01 3.71 2hr9A12 GLY 155 HA3 -0.05 0.19 0.43 -0.51 4.01 4.07 2hr9A12 VAL 156 H 0.03 -0.16 -0.14 -0.55 8.24 7.42 2hr9A12 VAL 156 HA -0.04 0.30 0.87 -0.75 4.13 4.50 2hr9A12 VAL 156 HB 0.01 -0.16 0.07 -0.04 2.12 2.00 2hr9A12 VAL 156 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 2hr9A12 VAL 156 HG23 -0.02 0.04 -0.23 -0.04 0.95 0.70 2hr9A12 THR 157 H 0.04 -0.03 0.11 -0.55 8.28 7.86 2hr9A12 THR 157 HA 0.06 0.17 0.61 -0.75 4.39 4.48 2hr9A12 THR 157 HB 0.02 -0.13 0.20 -0.04 4.32 4.36 2hr9A12 THR 157 HG23 0.02 0.07 -0.13 -0.04 1.22 1.13 2hr9A12 PRO 158 HA 0.06 0.20 0.61 -0.51 4.44 4.79 2hr9A12 PRO 158 HB2 -0.17 0.02 -0.09 -0.04 2.28 2.00 2hr9A12 PRO 158 HB3 0.11 0.10 -0.04 -0.04 2.02 2.15 2hr9A12 PRO 158 HG2 -0.04 -0.17 0.03 -0.04 2.03 1.82 2hr9A12 PRO 158 HG3 0.06 0.03 0.00 -0.04 2.03 2.07 2hr9A12 PRO 158 HD2 0.03 0.09 -0.03 -0.04 3.68 3.74 2hr9A12 PRO 158 HD3 0.10 0.46 0.37 -0.04 3.65 4.54 2hr9A12 TYR 159 H -0.04 1.11 0.45 -0.55 8.29 9.26 2hr9A12 TYR 159 HA -0.16 0.30 1.09 -0.75 4.56 5.03 2hr9A12 TYR 159 HB2 -0.13 -0.02 -0.28 -0.04 3.06 2.60 2hr9A12 TYR 159 HB3 -0.10 -0.05 -0.24 -0.04 2.98 2.55 2hr9A12 TYR 159 HD2 -0.13 0.01 -0.19 -0.04 7.15 6.80 2hr9A12 TYR 159 HE2 -0.13 0.11 -0.39 -0.04 6.85 6.39 2hr9A12 MET 160 H -0.11 0.55 0.29 -0.55 8.47 8.65 2hr9A12 MET 160 HA -0.43 0.35 0.94 -0.75 4.52 4.62 2hr9A12 MET 160 HB2 0.03 -0.02 0.05 -0.04 2.15 2.17 2hr9A12 MET 160 HB3 -0.35 0.01 -0.21 -0.04 2.03 1.43 2hr9A12 MET 160 HG2 -0.39 -0.01 -0.27 -0.04 2.63 1.92 2hr9A12 MET 160 HG3 -0.18 -0.05 -0.17 -0.04 2.56 2.12 2hr9A12 MET 160 HE3 -0.70 -0.02 -0.15 -0.04 2.10 1.19 2hr9A12 ILE 161 H -0.39 0.64 0.23 -0.55 8.25 8.18 2hr9A12 ILE 161 HA -0.11 0.18 0.88 -0.75 4.18 4.37 2hr9A12 ILE 161 HB -0.19 -0.06 0.23 -0.04 1.89 1.83 2hr9A12 ILE 161 HG12 -0.13 -0.03 -0.16 -0.04 1.49 1.12 2hr9A12 ILE 161 HG13 -0.45 0.13 -0.09 -0.04 1.21 0.76 2hr9A12 ILE 161 HG23 -0.13 -0.02 -0.19 -0.04 0.93 0.55 2hr9A12 ILE 161 HD13 -0.33 -0.01 -0.08 -0.04 0.88 0.41 2hr9A12 PHE 162 H 0.10 0.73 0.32 -0.55 8.34 8.94 2hr9A12 PHE 162 HA 0.22 0.25 0.96 -0.75 4.62 5.30 2hr9A12 PHE 162 HB2 -0.03 0.05 -0.02 -0.04 3.15 3.11 2hr9A12 PHE 162 HB3 0.24 0.02 -0.09 -0.04 3.06 3.20 2hr9A12 PHE 162 HD2 -0.09 0.04 -0.16 -0.04 7.28 7.03 2hr9A12 PHE 162 HE2 -0.06 -0.03 -0.15 -0.04 7.38 7.10 2hr9A12 PHE 162 HZ 0.04 0.05 -0.15 -0.04 7.32 7.22 2hr9A12 PHE 163 H 0.62 0.19 0.11 -0.55 8.34 8.72 2hr9A12 PHE 163 HA 0.19 0.23 1.02 -0.75 4.62 5.30 2hr9A12 PHE 163 HB2 0.29 -0.01 0.14 -0.04 3.15 3.53 2hr9A12 PHE 163 HB3 0.35 -0.05 0.03 -0.04 3.06 3.35 2hr9A12 PHE 163 HD2 0.26 -0.05 -0.07 -0.04 7.28 7.39 2hr9A12 PHE 163 HE2 0.01 0.03 -0.09 -0.04 7.38 7.28 2hr9A12 PHE 163 HZ 0.06 -0.01 -0.11 -0.04 7.32 7.22 2hr9A12 LYS 164 H 0.16 0.40 0.09 -0.55 8.42 8.51 2hr9A12 LYS 164 HA 0.18 0.08 0.34 -0.75 4.32 4.17 2hr9A12 LYS 164 HB2 0.11 0.09 -0.04 -0.04 1.87 1.99 2hr9A12 LYS 164 HB3 0.10 0.04 -0.01 -0.04 1.79 1.88 2hr9A12 LYS 164 HG2 0.15 -0.02 -0.06 -0.04 1.46 1.48 2hr9A12 LYS 164 HG3 0.12 -0.03 -0.10 -0.04 1.46 1.41 2hr9A12 LYS 164 HD2 0.06 0.01 -0.06 -0.04 1.69 1.65 2hr9A12 LYS 164 HD3 0.05 0.03 -0.15 -0.04 1.68 1.57 2hr9A12 LYS 164 HE2 0.00 0.05 -0.03 -0.04 2.99 2.96 2hr9A12 LYS 164 HE3 0.08 -0.05 -0.09 -0.04 2.99 2.88 2hr9A12 ASP 165 H 0.18 0.20 0.01 -0.55 8.40 8.25 2hr9A12 ASP 165 HA -0.00 0.10 0.35 -0.75 4.63 4.32 2hr9A12 ASP 165 HB2 0.08 -0.05 0.02 -0.04 2.71 2.72 2hr9A12 ASP 165 HB3 -0.14 0.06 0.04 -0.04 2.70 2.61 2hr9A12 GLY 166 H 0.12 0.03 -0.77 -0.55 8.43 7.27 2hr9A12 GLY 166 HA2 -0.14 0.20 0.80 -0.51 4.01 4.37 2hr9A12 GLY 166 HA3 -0.03 -0.07 0.30 -0.51 4.01 3.70 2hr9A12 LEU 167 H 0.04 0.74 -0.31 -0.55 8.37 8.29 2hr9A12 LEU 167 HA 0.01 -0.08 0.78 -0.75 4.35 4.30 2hr9A12 LEU 167 HB2 0.20 -0.10 -0.14 -0.04 1.64 1.57 2hr9A12 LEU 167 HB3 0.19 0.08 -0.00 -0.04 1.64 1.87 2hr9A12 LEU 167 HG -0.04 0.30 -0.08 -0.04 1.64 1.77 2hr9A12 LEU 167 HD13 0.08 -0.08 -0.35 -0.04 0.93 0.55 2hr9A12 LEU 167 HD23 0.27 -0.03 -0.32 -0.04 0.89 0.76 2hr9A12 GLU 168 H -0.13 0.75 0.25 -0.55 8.60 8.93 2hr9A12 GLU 168 HA -0.14 0.18 0.91 -0.75 4.29 4.49 2hr9A12 GLU 168 HB2 -0.17 -0.03 -0.10 -0.04 2.09 1.75 2hr9A12 GLU 168 HB3 -0.20 0.02 -0.10 -0.04 1.99 1.67 2hr9A12 GLU 168 HG2 -0.10 -0.00 0.12 -0.04 2.34 2.31 2hr9A12 GLU 168 HG3 -0.07 0.02 -0.09 -0.04 2.34 2.15 2hr9A12 MET 169 H -0.25 0.23 0.18 -0.55 8.47 8.09 2hr9A12 MET 169 HA -0.34 0.44 0.99 -0.75 4.52 4.86 2hr9A12 MET 169 HB2 -0.77 -0.06 -0.47 -0.04 2.15 0.81 2hr9A12 MET 169 HB3 -1.18 -0.07 -0.34 -0.04 2.03 0.40 2hr9A12 MET 169 HG2 -0.42 0.01 -0.33 -0.04 2.63 1.85 2hr9A12 MET 169 HG3 -1.13 -0.02 -0.24 -0.04 2.56 1.13 2hr9A12 MET 169 HE3 -0.13 0.00 -0.06 -0.04 2.10 1.87 2hr9A12 GLU 170 H -0.21 0.41 0.28 -0.55 8.60 8.53 2hr9A12 GLU 170 HA -0.12 0.13 0.70 -0.75 4.29 4.25 2hr9A12 GLU 170 HB2 -0.07 0.03 0.02 -0.04 2.09 2.03 2hr9A12 GLU 170 HB3 -0.10 0.08 -0.23 -0.04 1.99 1.70 2hr9A12 GLU 170 HG2 -0.09 -0.08 0.08 -0.04 2.34 2.21 2hr9A12 GLU 170 HG3 -0.05 0.03 -0.23 -0.04 2.34 2.05 2hr9A12 LYS 171 H -0.06 0.18 0.11 -0.55 8.42 8.10 2hr9A12 LYS 171 HA -0.04 0.21 0.65 -0.75 4.32 4.39 2hr9A12 LYS 171 HB2 -0.03 -0.02 0.16 -0.04 1.87 1.94 2hr9A12 LYS 171 HB3 -0.02 0.10 -0.09 -0.04 1.79 1.75 2hr9A12 LYS 171 HG2 -0.03 -0.02 -0.18 -0.04 1.46 1.19 2hr9A12 LYS 171 HG3 -0.05 -0.04 -0.02 -0.04 1.46 1.31 2hr9A12 LYS 171 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 2hr9A12 LYS 171 HD3 -0.01 0.03 -0.07 -0.04 1.68 1.59 2hr9A12 LYS 171 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 2hr9A12 LYS 171 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 2hr9A12 CYS 172 H -0.02 0.49 0.28 -0.55 8.50 8.70 2hr9A12 CYS 172 HA -0.02 0.05 0.78 -0.75 4.58 4.64 2hr9A12 CYS 172 HB2 -0.01 -0.02 -0.01 -0.04 2.97 2.89 2hr9A12 CYS 172 HB3 -0.02 -0.04 -0.00 -0.04 2.97 2.87 2hr9A12 LEU 173 H -0.01 0.17 0.06 -0.55 8.37 8.04 2hr9A12 LEU 173 HA -0.01 0.19 0.58 -0.75 4.35 4.36 2hr9A12 LEU 173 HB2 -0.01 -0.08 0.18 -0.04 1.64 1.69 2hr9A12 LEU 173 HB3 -0.01 0.02 0.00 -0.04 1.64 1.61 2hr9A12 LEU 173 HG -0.01 0.07 -0.11 -0.04 1.64 1.55 2hr9A12 LEU 173 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 2hr9A12 LEU 173 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 2hr9A12 GLU 174 H -0.01 0.17 0.03 -0.55 8.60 8.24 2hr9A12 GLU 174 HA -0.00 0.18 0.25 -0.75 4.29 3.96 2hr9A12 GLU 174 HB2 -0.00 -0.00 0.05 -0.04 2.09 2.10 2hr9A12 GLU 174 HB3 -0.00 0.21 -0.11 -0.04 1.99 2.05 2hr9A12 GLU 174 HG2 -0.00 -0.10 -0.15 -0.04 2.34 2.04 2hr9A12 GLU 174 HG3 -0.00 0.00 -0.01 -0.04 2.34 2.29