============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 12 1.000 17.238 -12.421 -9.141 -99.200 -91.000 PHE 33 1.000 14.967 -22.347 -12.001 -99.200 -91.000 TYR 34 0.840 13.584 -19.539 -5.822 -99.200 -91.000 PHE 36 1.000 20.941 -25.883 -11.255 -99.200 -91.000 TRP 37 1.040 19.660 -22.051 -9.933 -99.200 -91.000 TRP6 37 1.020 21.030 -21.844 -11.795 -99.200 -91.000 TYR 41 0.840 17.795 -30.949 -8.742 -99.200 -91.000 HIS 69 0.900 22.539 -2.704 -17.123 -99.200 -91.000 HIS 70 0.900 21.445 -6.802 -22.426 -99.200 -91.000 PHE 76 1.000 23.073 -9.016 -9.961 -99.200 -91.000 HIS 80 0.900 24.090 -9.966 -4.013 -99.200 -91.000 HIS 95 0.900 31.168 -15.100 -21.203 -99.200 -91.000 PHE 118 1.000 29.593 -19.409 -13.133 -99.200 -91.000 HIS 123 0.900 31.919 -28.730 -5.243 -99.200 -91.000 TRP 127 1.040 35.352 -19.638 -5.967 -99.200 -91.000 TRP6 127 1.020 34.367 -17.544 -6.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kphA9 SER 1 HA 0.00 -0.03 0.17 -0.75 4.49 3.87 2kphA9 SER 1 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 2kphA9 SER 1 HB3 0.00 -0.05 0.08 -0.04 3.93 3.91 2kphA9 PRO 2 HA 0.00 0.04 0.35 -0.51 4.44 4.32 2kphA9 PRO 2 HB2 0.00 -0.14 0.16 -0.04 2.28 2.26 2kphA9 PRO 2 HB3 0.00 -0.01 0.15 -0.04 2.02 2.12 2kphA9 PRO 2 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 2kphA9 PRO 2 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 2kphA9 PRO 2 HD2 0.00 0.08 0.11 -0.04 3.68 3.83 2kphA9 PRO 2 HD3 0.00 0.27 0.14 -0.04 3.65 4.02 2kphA9 GLU 3 H -0.00 -0.00 0.10 -0.55 8.60 8.15 2kphA9 GLU 3 HA -0.00 0.13 0.34 -0.75 4.29 4.00 2kphA9 GLU 3 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.12 2kphA9 GLU 3 HB3 -0.01 -0.19 0.16 -0.04 1.99 1.91 2kphA9 GLU 3 HG2 -0.01 0.05 0.08 -0.04 2.34 2.41 2kphA9 GLU 3 HG3 -0.00 0.04 0.08 -0.04 2.34 2.41 2kphA9 ILE 4 H -0.01 0.07 0.13 -0.55 8.25 7.89 2kphA9 ILE 4 HA -0.00 0.18 0.35 -0.75 4.18 3.96 2kphA9 ILE 4 HB -0.00 0.02 0.13 -0.04 1.89 2.00 2kphA9 ILE 4 HG12 0.00 0.10 -0.15 -0.04 1.49 1.40 2kphA9 ILE 4 HG13 0.00 0.05 0.02 -0.04 1.21 1.24 2kphA9 ILE 4 HG23 0.00 -0.09 -0.10 -0.04 0.93 0.71 2kphA9 ILE 4 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.76 2kphA9 MET 5 H 0.00 -0.10 -0.33 -0.55 8.47 7.49 2kphA9 MET 5 HA 0.01 -0.23 0.33 -0.75 4.52 3.87 2kphA9 MET 5 HB2 0.00 -0.04 -0.14 -0.04 2.15 1.94 2kphA9 MET 5 HB3 0.00 0.36 -0.22 -0.04 2.03 2.13 2kphA9 MET 5 HG2 0.00 0.10 0.03 -0.04 2.63 2.72 2kphA9 MET 5 HG3 0.01 -0.25 -0.12 -0.04 2.56 2.15 2kphA9 MET 5 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 2kphA9 LYS 6 H 0.02 -0.15 0.03 -0.55 8.42 7.76 2kphA9 LYS 6 HA 0.01 0.35 0.77 -0.75 4.32 4.69 2kphA9 LYS 6 HB2 0.01 -0.02 -0.24 -0.04 1.87 1.58 2kphA9 LYS 6 HB3 0.03 -0.09 0.06 -0.04 1.79 1.75 2kphA9 LYS 6 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 2kphA9 LYS 6 HG3 0.01 0.05 0.09 -0.04 1.46 1.56 2kphA9 LYS 6 HD2 0.01 0.20 -0.02 -0.04 1.69 1.84 2kphA9 LYS 6 HD3 0.01 -0.07 -0.09 -0.04 1.68 1.49 2kphA9 LYS 6 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2kphA9 LYS 6 HE3 0.00 0.03 0.01 -0.04 2.99 3.00 2kphA9 ASP 7 H 0.01 0.12 -0.06 -0.55 8.40 7.92 2kphA9 ASP 7 HA 0.01 -0.03 0.35 -0.75 4.63 4.21 2kphA9 ASP 7 HB2 0.01 0.16 -0.26 -0.04 2.71 2.57 2kphA9 ASP 7 HB3 0.00 0.02 0.23 -0.04 2.70 2.92 2kphA9 LEU 8 H 0.04 -0.24 -0.16 -0.55 8.37 7.46 2kphA9 LEU 8 HA 0.05 0.19 0.52 -0.75 4.35 4.35 2kphA9 LEU 8 HB2 0.06 0.33 -0.41 -0.04 1.64 1.59 2kphA9 LEU 8 HB3 0.10 -0.13 0.04 -0.04 1.64 1.61 2kphA9 LEU 8 HG 0.09 0.12 0.18 -0.04 1.64 1.99 2kphA9 LEU 8 HD13 0.15 0.02 0.02 -0.04 0.93 1.08 2kphA9 LEU 8 HD23 0.25 -0.02 -0.09 -0.04 0.89 0.99 2kphA9 SER 9 H 0.07 0.19 0.08 -0.55 8.46 8.25 2kphA9 SER 9 HA 0.17 0.18 0.43 -0.75 4.49 4.51 2kphA9 SER 9 HB2 0.03 -0.14 0.11 -0.04 3.95 3.91 2kphA9 SER 9 HB3 0.00 0.10 0.05 -0.04 3.93 4.04 2kphA9 ILE 10 H 0.05 -0.12 -0.15 -0.55 8.25 7.48 2kphA9 ILE 10 HA 0.04 0.15 0.42 -0.75 4.18 4.04 2kphA9 ILE 10 HB 0.02 -0.17 0.11 -0.04 1.89 1.82 2kphA9 ILE 10 HG12 0.01 0.09 0.04 -0.04 1.49 1.59 2kphA9 ILE 10 HG13 0.02 0.11 0.04 -0.04 1.21 1.33 2kphA9 ILE 10 HG23 0.01 0.05 -0.14 -0.04 0.93 0.82 2kphA9 ILE 10 HD13 0.02 -0.06 0.02 -0.04 0.88 0.82 2kphA9 ASN 11 H 0.03 -0.05 -0.22 -0.55 8.53 7.74 2kphA9 ASN 11 HA -0.01 0.06 0.35 -0.75 4.76 4.41 2kphA9 ASN 11 HB2 -0.07 0.19 0.08 -0.04 2.88 3.03 2kphA9 ASN 11 HB3 -0.03 -0.13 0.04 -0.04 2.79 2.62 2kphA9 ASN 11 HD21 -0.36 -0.03 -0.02 -0.04 7.03 6.58 2kphA9 ASN 11 HD22 -0.05 -0.16 0.08 -0.04 7.74 7.58 2kphA9 PHE 12 H 0.09 0.46 -0.23 -0.55 8.34 8.11 2kphA9 PHE 12 HA -0.02 0.03 0.31 -0.75 4.62 4.19 2kphA9 PHE 12 HB2 0.02 0.08 0.14 -0.04 3.15 3.35 2kphA9 PHE 12 HB3 0.03 0.01 -0.07 -0.04 3.06 2.99 2kphA9 PHE 12 HD2 -0.01 -0.02 -0.03 -0.04 7.28 7.19 2kphA9 PHE 12 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 2kphA9 PHE 12 HZ 0.03 0.03 -0.02 -0.04 7.32 7.31 2kphA9 GLY 13 H 0.16 0.36 -0.39 -0.55 8.43 8.00 2kphA9 GLY 13 HA2 0.12 0.01 0.45 -0.51 4.01 4.08 2kphA9 GLY 13 HA3 0.09 0.02 0.33 -0.51 4.01 3.93 2kphA9 LYS 14 H 0.04 0.60 -0.02 -0.55 8.42 8.49 2kphA9 LYS 14 HA 0.01 -0.01 0.42 -0.75 4.32 3.98 2kphA9 LYS 14 HB2 0.01 -0.03 0.10 -0.04 1.87 1.90 2kphA9 LYS 14 HB3 -0.01 0.09 0.14 -0.04 1.79 1.96 2kphA9 LYS 14 HG2 -0.01 0.02 -0.09 -0.04 1.46 1.34 2kphA9 LYS 14 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 2kphA9 LYS 14 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.63 2kphA9 LYS 14 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.55 2kphA9 LYS 14 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2kphA9 LYS 14 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 2kphA9 ALA 15 H -0.01 0.76 -0.06 -0.55 8.40 8.55 2kphA9 ALA 15 HA -0.02 0.01 0.32 -0.75 4.34 3.89 2kphA9 ALA 15 HB3 -0.04 0.04 -0.03 -0.04 1.41 1.34 2kphA9 LEU 16 H 0.03 0.49 -0.33 -0.55 8.37 8.01 2kphA9 LEU 16 HA -0.04 -0.01 0.40 -0.75 4.35 3.95 2kphA9 LEU 16 HB2 -0.01 0.15 0.15 -0.04 1.64 1.89 2kphA9 LEU 16 HB3 -0.01 0.06 0.05 -0.04 1.64 1.70 2kphA9 LEU 16 HG -0.11 -0.07 0.01 -0.04 1.64 1.43 2kphA9 LEU 16 HD13 -0.25 -0.01 -0.04 -0.04 0.93 0.59 2kphA9 LEU 16 HD23 -0.23 -0.01 -0.03 -0.04 0.89 0.58 2kphA9 ASP 17 H 0.01 0.63 -0.19 -0.55 8.40 8.30 2kphA9 ASP 17 HA 0.00 -0.05 0.42 -0.75 4.63 4.25 2kphA9 ASP 17 HB2 0.02 0.08 0.15 -0.04 2.71 2.91 2kphA9 ASP 17 HB3 0.01 0.11 0.17 -0.04 2.70 2.95 2kphA9 THR 18 H -0.00 0.68 -0.16 -0.55 8.28 8.24 2kphA9 THR 18 HA -0.00 -0.01 0.36 -0.75 4.39 3.99 2kphA9 THR 18 HB -0.01 0.24 0.17 -0.04 4.32 4.68 2kphA9 THR 18 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.03 2kphA9 CYS 19 H -0.01 0.47 -0.20 -0.55 8.50 8.21 2kphA9 CYS 19 HA -0.00 0.03 0.33 -0.75 4.58 4.18 2kphA9 CYS 19 HB2 -0.02 0.24 0.15 -0.04 2.97 3.30 2kphA9 CYS 19 HB3 -0.01 -0.09 -0.08 -0.04 2.97 2.76 2kphA9 LYS 20 H -0.01 0.53 -0.37 -0.55 8.42 8.02 2kphA9 LYS 20 HA 0.00 -0.21 0.42 -0.75 4.32 3.79 2kphA9 LYS 20 HB2 0.00 0.08 0.24 -0.04 1.87 2.15 2kphA9 LYS 20 HB3 0.01 0.13 0.15 -0.04 1.79 2.04 2kphA9 LYS 20 HG2 0.01 -0.03 0.08 -0.04 1.46 1.48 2kphA9 LYS 20 HG3 0.01 -0.14 0.19 -0.04 1.46 1.48 2kphA9 LYS 20 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 2kphA9 LYS 20 HD3 0.01 0.02 0.01 -0.04 1.68 1.69 2kphA9 LYS 20 HE2 0.02 -0.03 0.00 -0.04 2.99 2.93 2kphA9 LYS 20 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.91 2kphA9 LYS 21 H 0.00 0.55 -0.17 -0.55 8.42 8.24 2kphA9 LYS 21 HA 0.00 0.00 0.48 -0.75 4.32 4.05 2kphA9 LYS 21 HB2 0.00 -0.06 0.12 -0.04 1.87 1.89 2kphA9 LYS 21 HB3 0.00 0.16 0.10 -0.04 1.79 2.01 2kphA9 LYS 21 HG2 0.00 -0.01 0.17 -0.04 1.46 1.59 2kphA9 LYS 21 HG3 0.00 -0.06 0.05 -0.04 1.46 1.41 2kphA9 LYS 21 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.60 2kphA9 LYS 21 HD3 0.00 0.03 -0.15 -0.04 1.68 1.52 2kphA9 LYS 21 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2kphA9 LYS 21 HE3 0.00 -0.01 0.02 -0.04 2.99 2.95 2kphA9 GLU 22 H 0.00 0.34 -0.58 -0.55 8.60 7.81 2kphA9 GLU 22 HA 0.00 0.08 0.68 -0.75 4.29 4.30 2kphA9 GLU 22 HB2 0.00 -0.01 0.04 -0.04 2.09 2.08 2kphA9 GLU 22 HB3 0.00 0.01 0.10 -0.04 1.99 2.06 2kphA9 GLU 22 HG2 0.00 -0.06 -0.02 -0.04 2.34 2.22 2kphA9 GLU 22 HG3 0.00 -0.01 0.05 -0.04 2.34 2.35 2kphA9 LEU 23 H 0.01 0.44 0.09 -0.55 8.37 8.36 2kphA9 LEU 23 HA 0.01 0.14 0.65 -0.75 4.35 4.39 2kphA9 LEU 23 HB2 0.02 -0.05 0.06 -0.04 1.64 1.63 2kphA9 LEU 23 HB3 0.01 0.03 -0.15 -0.04 1.64 1.49 2kphA9 LEU 23 HG 0.01 0.19 -0.17 -0.04 1.64 1.63 2kphA9 LEU 23 HD13 0.02 -0.02 -0.35 -0.04 0.93 0.55 2kphA9 LEU 23 HD23 0.01 -0.03 -0.16 -0.04 0.89 0.67 2kphA9 ASP 24 H 0.01 0.50 0.22 -0.55 8.40 8.57 2kphA9 ASP 24 HA 0.01 -0.00 0.50 -0.75 4.63 4.38 2kphA9 ASP 24 HB2 0.01 -0.02 0.21 -0.04 2.71 2.87 2kphA9 ASP 24 HB3 0.01 -0.06 0.03 -0.04 2.70 2.64 2kphA9 LEU 25 H 0.01 0.07 0.12 -0.55 8.37 8.03 2kphA9 LEU 25 HA 0.03 0.20 0.72 -0.75 4.35 4.55 2kphA9 LEU 25 HB2 0.00 -0.03 0.11 -0.04 1.64 1.68 2kphA9 LEU 25 HB3 0.02 0.03 -0.07 -0.04 1.64 1.57 2kphA9 LEU 25 HG 0.01 -0.01 -0.28 -0.04 1.64 1.31 2kphA9 LEU 25 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.78 2kphA9 LEU 25 HD23 0.06 0.01 -0.12 -0.04 0.89 0.80 2kphA9 PRO 26 HA 0.03 0.10 0.37 -0.51 4.44 4.44 2kphA9 PRO 26 HB2 0.04 -0.24 -0.05 -0.04 2.28 1.99 2kphA9 PRO 26 HB3 0.03 0.10 0.11 -0.04 2.02 2.21 2kphA9 PRO 26 HG2 0.04 -0.04 0.06 -0.04 2.03 2.05 2kphA9 PRO 26 HG3 0.03 0.13 0.09 -0.04 2.03 2.23 2kphA9 PRO 26 HD2 0.05 0.03 0.20 -0.04 3.68 3.92 2kphA9 PRO 26 HD3 0.03 0.48 0.26 -0.04 3.65 4.38 2kphA9 ASP 27 H 0.03 0.19 0.20 -0.55 8.40 8.28 2kphA9 ASP 27 HA 0.05 0.19 0.57 -0.75 4.63 4.68 2kphA9 ASP 27 HB2 0.03 0.10 0.17 -0.04 2.71 2.97 2kphA9 ASP 27 HB3 0.03 -0.06 0.16 -0.04 2.70 2.79 2kphA9 SER 28 H 0.03 0.16 0.08 -0.55 8.46 8.19 2kphA9 SER 28 HA 0.04 0.09 0.37 -0.75 4.49 4.23 2kphA9 SER 28 HB2 0.02 0.04 0.13 -0.04 3.95 4.10 2kphA9 SER 28 HB3 0.03 0.01 -0.02 -0.04 3.93 3.90 2kphA9 ILE 29 H 0.05 -0.01 -0.90 -0.55 8.25 6.84 2kphA9 ILE 29 HA 0.08 0.07 0.50 -0.75 4.18 4.08 2kphA9 ILE 29 HB 0.07 0.06 -0.04 -0.04 1.89 1.94 2kphA9 ILE 29 HG12 0.05 0.03 -0.01 -0.04 1.49 1.52 2kphA9 ILE 29 HG13 0.05 -0.02 -0.00 -0.04 1.21 1.20 2kphA9 ILE 29 HG23 0.15 0.00 -0.18 -0.04 0.93 0.86 2kphA9 ILE 29 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.70 2kphA9 ASN 30 H 0.08 0.23 -0.11 -0.55 8.53 8.18 2kphA9 ASN 30 HA 0.05 0.01 0.38 -0.75 4.76 4.44 2kphA9 ASN 30 HB2 0.04 0.13 0.15 -0.04 2.88 3.16 2kphA9 ASN 30 HB3 0.09 -0.02 0.20 -0.04 2.79 3.01 2kphA9 ASN 30 HD21 0.03 0.04 -0.03 -0.04 7.03 7.03 2kphA9 ASN 30 HD22 0.06 -0.01 -0.03 -0.04 7.74 7.71 2kphA9 GLU 31 H 0.11 0.58 -0.17 -0.55 8.60 8.58 2kphA9 GLU 31 HA 0.30 0.05 0.38 -0.75 4.29 4.26 2kphA9 GLU 31 HB2 0.09 0.05 0.08 -0.04 2.09 2.27 2kphA9 GLU 31 HB3 0.09 0.03 -0.07 -0.04 1.99 2.00 2kphA9 GLU 31 HG2 0.07 0.00 -0.02 -0.04 2.34 2.35 2kphA9 GLU 31 HG3 0.12 0.01 -0.01 -0.04 2.34 2.42 2kphA9 ASP 32 H 0.10 0.41 -0.12 -0.55 8.40 8.24 2kphA9 ASP 32 HA 0.04 -0.00 0.31 -0.75 4.63 4.23 2kphA9 ASP 32 HB2 0.03 0.16 0.19 -0.04 2.71 3.04 2kphA9 ASP 32 HB3 0.09 0.04 0.05 -0.04 2.70 2.84 2kphA9 PHE 33 H 0.24 0.53 -0.60 -0.55 8.34 7.96 2kphA9 PHE 33 HA 0.21 -0.07 0.36 -0.75 4.62 4.37 2kphA9 PHE 33 HB2 -0.00 0.16 0.17 -0.04 3.15 3.44 2kphA9 PHE 33 HB3 -0.24 0.09 0.15 -0.04 3.06 3.02 2kphA9 PHE 33 HD2 0.22 -0.01 -0.16 -0.04 7.28 7.29 2kphA9 PHE 33 HE2 0.30 -0.02 -0.01 -0.04 7.38 7.61 2kphA9 PHE 33 HZ 0.27 0.04 -0.01 -0.04 7.32 7.58 2kphA9 TYR 34 H 0.20 0.47 -0.02 -0.55 8.29 8.40 2kphA9 TYR 34 HA 0.37 -0.00 0.35 -0.75 4.56 4.53 2kphA9 TYR 34 HB2 0.14 0.14 0.14 -0.04 3.06 3.43 2kphA9 TYR 34 HB3 0.11 -0.04 -0.01 -0.04 2.98 2.99 2kphA9 TYR 34 HD2 0.06 0.00 0.01 -0.04 7.15 7.18 2kphA9 TYR 34 HE2 -0.07 -0.04 -0.05 -0.04 6.85 6.65 2kphA9 LYS 35 H 0.29 0.40 -0.53 -0.55 8.42 8.02 2kphA9 LYS 35 HA 0.16 0.02 0.39 -0.75 4.32 4.14 2kphA9 LYS 35 HB2 0.11 -0.00 0.02 -0.04 1.87 1.95 2kphA9 LYS 35 HB3 0.09 0.10 0.03 -0.04 1.79 1.96 2kphA9 LYS 35 HG2 0.02 -0.07 0.00 -0.04 1.46 1.38 2kphA9 LYS 35 HG3 0.07 -0.02 0.09 -0.04 1.46 1.55 2kphA9 LYS 35 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 2kphA9 LYS 35 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 2kphA9 LYS 35 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.95 2kphA9 LYS 35 HE3 0.06 0.03 -0.06 -0.04 2.99 2.98 2kphA9 PHE 36 H 0.31 0.55 -0.28 -0.55 8.34 8.36 2kphA9 PHE 36 HA -0.00 -0.06 0.38 -0.75 4.62 4.18 2kphA9 PHE 36 HB2 -0.30 -0.15 0.04 -0.04 3.15 2.70 2kphA9 PHE 36 HB3 -0.52 0.27 0.19 -0.04 3.06 2.96 2kphA9 PHE 36 HD2 -0.98 0.08 -0.06 -0.04 7.28 6.28 2kphA9 PHE 36 HE2 -0.98 0.06 -0.04 -0.04 7.38 6.38 2kphA9 PHE 36 HZ -0.65 -0.02 -0.31 -0.04 7.32 6.30 2kphA9 TRP 37 H 0.12 0.28 -0.22 -0.55 7.97 7.60 2kphA9 TRP 37 HA -0.52 0.18 0.56 -0.75 4.62 4.08 2kphA9 TRP 37 HB2 -0.08 -0.01 0.17 -0.04 3.23 3.26 2kphA9 TRP 37 HB3 -0.22 -0.00 0.09 -0.04 3.23 3.06 2kphA9 TRP 37 HD1 0.17 0.14 0.02 -0.04 7.22 7.51 2kphA9 TRP 37 HE1 0.30 -0.05 -0.04 -0.04 10.20 10.36 2kphA9 TRP 37 HE3 -0.33 0.04 -0.08 -0.04 7.59 7.18 2kphA9 TRP 37 HZ2 0.28 -0.02 -0.04 -0.04 7.44 7.62 2kphA9 TRP 37 HZ3 -0.04 0.04 -0.07 -0.04 7.13 7.03 2kphA9 TRP 37 HH2 0.15 -0.00 -0.03 -0.04 7.19 7.27 2kphA9 LYS 38 H -0.04 0.33 -0.67 -0.55 8.42 7.49 2kphA9 LYS 38 HA 0.01 0.06 0.56 -0.75 4.32 4.20 2kphA9 LYS 38 HB2 0.10 0.15 -0.33 -0.04 1.87 1.74 2kphA9 LYS 38 HB3 0.07 -0.09 0.02 -0.04 1.79 1.74 2kphA9 LYS 38 HG2 0.03 -0.07 -0.06 -0.04 1.46 1.33 2kphA9 LYS 38 HG3 0.01 0.02 -0.11 -0.04 1.46 1.34 2kphA9 LYS 38 HD2 0.02 0.11 0.14 -0.04 1.69 1.93 2kphA9 LYS 38 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 2kphA9 LYS 38 HE2 -0.01 -0.07 0.04 -0.04 2.99 2.90 2kphA9 LYS 38 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2kphA9 GLU 39 H 0.05 0.26 0.07 -0.55 8.60 8.43 2kphA9 GLU 39 HA 0.01 0.16 0.61 -0.75 4.29 4.31 2kphA9 GLU 39 HB2 0.07 -0.22 0.31 -0.04 2.09 2.21 2kphA9 GLU 39 HB3 0.03 0.05 0.16 -0.04 1.99 2.19 2kphA9 GLU 39 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 2kphA9 GLU 39 HG3 0.06 0.13 0.16 -0.04 2.34 2.65 2kphA9 ASP 40 H 0.07 0.03 0.17 -0.55 8.40 8.12 2kphA9 ASP 40 HA 0.03 0.27 0.71 -0.75 4.63 4.89 2kphA9 ASP 40 HB2 0.06 -0.06 0.03 -0.04 2.71 2.70 2kphA9 ASP 40 HB3 0.06 0.03 0.15 -0.04 2.70 2.91 2kphA9 TYR 41 H 0.17 0.01 0.12 -0.55 8.29 8.04 2kphA9 TYR 41 HA -0.02 0.09 0.50 -0.75 4.56 4.38 2kphA9 TYR 41 HB2 -0.00 -0.03 0.07 -0.04 3.06 3.06 2kphA9 TYR 41 HB3 0.04 0.13 0.01 -0.04 2.98 3.11 2kphA9 TYR 41 HD2 -0.04 0.09 -0.07 -0.04 7.15 7.10 2kphA9 TYR 41 HE2 -0.13 0.02 -0.10 -0.04 6.85 6.60 2kphA9 GLU 42 H -1.00 0.09 0.02 -0.55 8.60 7.17 2kphA9 GLU 42 HA -0.89 0.15 0.73 -0.75 4.29 3.53 2kphA9 GLU 42 HB2 -0.39 0.05 0.06 -0.04 2.09 1.76 2kphA9 GLU 42 HB3 -0.23 0.14 -0.08 -0.04 1.99 1.77 2kphA9 GLU 42 HG2 -0.19 -0.12 0.06 -0.04 2.34 2.06 2kphA9 GLU 42 HG3 -0.25 -0.04 0.11 -0.04 2.34 2.13 2kphA9 ILE 43 H -1.80 0.15 0.02 -0.55 8.25 6.06 2kphA9 ILE 43 HA -0.56 -0.01 0.36 -0.75 4.18 3.22 2kphA9 ILE 43 HB -0.49 -0.13 -0.02 -0.04 1.89 1.21 2kphA9 ILE 43 HG12 -0.99 0.04 -0.01 -0.04 1.49 0.48 2kphA9 ILE 43 HG13 -2.28 0.03 0.08 -0.04 1.21 -1.00 2kphA9 ILE 43 HG23 -0.27 0.02 0.01 -0.04 0.93 0.64 2kphA9 ILE 43 HD13 -1.13 -0.01 -0.07 -0.04 0.88 -0.37 2kphA9 THR 44 H -0.20 0.04 0.14 -0.55 8.28 7.72 2kphA9 THR 44 HA -0.21 0.22 0.62 -0.75 4.39 4.27 2kphA9 THR 44 HB -0.17 0.20 -0.09 -0.04 4.32 4.22 2kphA9 THR 44 HG23 -0.06 -0.01 -0.03 -0.04 1.22 1.08 2kphA9 ASN 45 H -0.16 0.11 0.01 -0.55 8.53 7.95 2kphA9 ASN 45 HA -0.04 0.25 0.91 -0.75 4.76 5.13 2kphA9 ASN 45 HB2 -0.05 0.03 0.16 -0.04 2.88 2.98 2kphA9 ASN 45 HB3 -0.02 -0.29 0.17 -0.04 2.79 2.60 2kphA9 ASN 45 HD21 0.01 -0.06 0.04 -0.04 7.03 6.98 2kphA9 ASN 45 HD22 0.01 0.10 0.03 -0.04 7.74 7.84 2kphA9 ARG 46 H -0.03 0.32 0.13 -0.55 8.46 8.33 2kphA9 ARG 46 HA -0.02 0.09 0.21 -0.75 4.34 3.86 2kphA9 ARG 46 HB2 -0.00 -0.01 0.05 -0.04 1.90 1.89 2kphA9 ARG 46 HB3 -0.02 0.08 0.11 -0.04 1.80 1.93 2kphA9 ARG 46 HG2 -0.01 -0.18 0.07 -0.04 1.67 1.51 2kphA9 ARG 46 HG3 0.00 0.05 -0.17 -0.04 1.67 1.51 2kphA9 ARG 46 HD2 -0.00 0.05 0.01 -0.04 3.22 3.23 2kphA9 ARG 46 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 2kphA9 LEU 47 H -0.00 -0.08 -1.03 -0.55 8.37 6.71 2kphA9 LEU 47 HA 0.03 0.13 0.51 -0.75 4.35 4.27 2kphA9 LEU 47 HB2 0.02 -0.00 0.05 -0.04 1.64 1.67 2kphA9 LEU 47 HB3 0.05 -0.05 0.07 -0.04 1.64 1.66 2kphA9 LEU 47 HG 0.06 0.00 -0.11 -0.04 1.64 1.55 2kphA9 LEU 47 HD13 0.02 0.01 -0.01 -0.04 0.93 0.92 2kphA9 LEU 47 HD23 0.04 0.03 0.00 -0.04 0.89 0.92 2kphA9 THR 48 H 0.02 0.09 0.06 -0.55 8.28 7.90 2kphA9 THR 48 HA 0.27 0.05 0.30 -0.75 4.39 4.26 2kphA9 THR 48 HB -0.12 -0.01 0.09 -0.04 4.32 4.24 2kphA9 THR 48 HG23 -0.40 0.02 -0.02 -0.04 1.22 0.78 2kphA9 GLY 49 H 0.02 0.11 -1.34 -0.55 8.43 6.67 2kphA9 GLY 49 HA2 0.07 0.09 0.44 -0.51 4.01 4.10 2kphA9 GLY 49 HA3 0.02 0.12 0.20 -0.51 4.01 3.83 2kphA9 CYS 50 H 0.04 0.47 0.16 -0.55 8.50 8.62 2kphA9 CYS 50 HA 0.04 -0.05 0.38 -0.75 4.58 4.20 2kphA9 CYS 50 HB2 0.03 0.10 0.27 -0.04 2.97 3.32 2kphA9 CYS 50 HB3 0.04 0.05 -0.04 -0.04 2.97 2.98 2kphA9 ALA 51 H 0.11 0.41 -0.77 -0.55 8.40 7.60 2kphA9 ALA 51 HA 0.06 0.01 0.34 -0.75 4.34 4.00 2kphA9 ALA 51 HB3 0.21 0.03 -0.03 -0.04 1.41 1.58 2kphA9 ILE 52 H 0.22 0.44 -0.03 -0.55 8.25 8.32 2kphA9 ILE 52 HA 0.14 -0.02 0.31 -0.75 4.18 3.87 2kphA9 ILE 52 HB 0.15 0.09 0.12 -0.04 1.89 2.21 2kphA9 ILE 52 HG12 0.47 -0.07 0.05 -0.04 1.49 1.91 2kphA9 ILE 52 HG13 0.35 0.22 0.16 -0.04 1.21 1.91 2kphA9 ILE 52 HG23 0.12 0.00 -0.18 -0.04 0.93 0.84 2kphA9 ILE 52 HD13 0.51 -0.00 -0.05 -0.04 0.88 1.30 2kphA9 LYS 53 H 0.08 0.36 -0.41 -0.55 8.42 7.89 2kphA9 LYS 53 HA 0.03 0.07 0.42 -0.75 4.32 4.08 2kphA9 LYS 53 HB2 0.03 -0.05 0.02 -0.04 1.87 1.84 2kphA9 LYS 53 HB3 0.03 0.11 0.12 -0.04 1.79 2.02 2kphA9 LYS 53 HG2 0.02 0.03 -0.23 -0.04 1.46 1.23 2kphA9 LYS 53 HG3 0.01 0.00 -0.00 -0.04 1.46 1.43 2kphA9 LYS 53 HD2 0.01 0.01 -0.04 -0.04 1.69 1.64 2kphA9 LYS 53 HD3 0.02 -0.09 -0.07 -0.04 1.68 1.50 2kphA9 LYS 53 HE2 0.01 0.04 -0.04 -0.04 2.99 2.95 2kphA9 LYS 53 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2kphA9 CYS 54 H 0.04 0.68 0.03 -0.55 8.50 8.70 2kphA9 CYS 54 HA 0.01 -0.04 0.35 -0.75 4.58 4.15 2kphA9 CYS 54 HB2 0.02 0.02 0.12 -0.04 2.97 3.09 2kphA9 CYS 54 HB3 0.02 0.12 0.20 -0.04 2.97 3.27 2kphA9 LEU 55 H 0.02 0.62 -0.32 -0.55 8.37 8.14 2kphA9 LEU 55 HA -0.02 -0.04 0.32 -0.75 4.35 3.86 2kphA9 LEU 55 HB2 -0.00 0.25 0.09 -0.04 1.64 1.94 2kphA9 LEU 55 HB3 -0.02 -0.06 -0.09 -0.04 1.64 1.43 2kphA9 LEU 55 HG -0.02 0.07 -0.06 -0.04 1.64 1.59 2kphA9 LEU 55 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.71 2kphA9 LEU 55 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.68 2kphA9 SER 56 H 0.00 0.47 -0.09 -0.55 8.46 8.30 2kphA9 SER 56 HA -0.01 -0.01 0.38 -0.75 4.49 4.09 2kphA9 SER 56 HB2 0.01 -0.04 0.14 -0.04 3.95 4.01 2kphA9 SER 56 HB3 0.01 0.13 0.16 -0.04 3.93 4.19 2kphA9 GLU 57 H 0.01 0.45 -0.28 -0.55 8.60 8.23 2kphA9 GLU 57 HA 0.02 0.03 0.48 -0.75 4.29 4.07 2kphA9 GLU 57 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 2kphA9 GLU 57 HB3 -0.00 0.12 0.06 -0.04 1.99 2.13 2kphA9 GLU 57 HG2 -0.00 -0.03 0.00 -0.04 2.34 2.27 2kphA9 GLU 57 HG3 -0.00 -0.02 0.10 -0.04 2.34 2.38 2kphA9 LYS 58 H -0.01 0.44 -0.22 -0.55 8.42 8.08 2kphA9 LYS 58 HA -0.02 0.08 0.72 -0.75 4.32 4.34 2kphA9 LYS 58 HB2 -0.03 0.11 0.14 -0.04 1.87 2.06 2kphA9 LYS 58 HB3 -0.04 -0.14 0.05 -0.04 1.79 1.61 2kphA9 LYS 58 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 2kphA9 LYS 58 HG3 -0.01 0.06 -0.06 -0.04 1.46 1.41 2kphA9 LYS 58 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.56 2kphA9 LYS 58 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 2kphA9 LYS 58 HE2 -0.01 -0.07 -0.09 -0.04 2.99 2.78 2kphA9 LYS 58 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 2kphA9 LEU 59 H -0.02 0.54 -0.31 -0.55 8.37 8.03 2kphA9 LEU 59 HA -0.15 -0.10 0.31 -0.75 4.35 3.66 2kphA9 LEU 59 HB2 -0.04 0.24 0.12 -0.04 1.64 1.92 2kphA9 LEU 59 HB3 -0.08 -0.06 0.00 -0.04 1.64 1.47 2kphA9 LEU 59 HG -0.28 0.16 0.05 -0.04 1.64 1.53 2kphA9 LEU 59 HD13 -0.22 -0.04 -0.02 -0.04 0.93 0.61 2kphA9 LEU 59 HD23 -0.18 -0.06 -0.28 -0.04 0.89 0.32 2kphA9 GLU 60 H -0.04 0.12 -0.78 -0.55 8.60 7.36 2kphA9 GLU 60 HA -0.15 0.05 0.39 -0.75 4.29 3.83 2kphA9 GLU 60 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 2kphA9 GLU 60 HB3 -0.01 -0.01 0.07 -0.04 1.99 1.99 2kphA9 GLU 60 HG2 -0.03 0.00 -0.27 -0.04 2.34 2.00 2kphA9 GLU 60 HG3 -0.03 0.02 0.02 -0.04 2.34 2.31 2kphA9 MET 61 H -0.07 0.50 0.03 -0.55 8.47 8.39 2kphA9 MET 61 HA -0.06 0.01 0.36 -0.75 4.52 4.08 2kphA9 MET 61 HB2 -0.07 -0.00 0.03 -0.04 2.15 2.07 2kphA9 MET 61 HB3 -0.05 -0.08 0.02 -0.04 2.03 1.87 2kphA9 MET 61 HG2 -0.04 0.05 0.17 -0.04 2.63 2.78 2kphA9 MET 61 HG3 -0.03 -0.05 0.04 -0.04 2.56 2.48 2kphA9 MET 61 HE3 -0.01 0.01 0.01 -0.04 2.10 2.06 2kphA9 VAL 62 H -0.15 0.29 -0.43 -0.55 8.24 7.40 2kphA9 VAL 62 HA -0.25 -0.10 0.23 -0.75 4.13 3.26 2kphA9 VAL 62 HB -0.29 0.18 0.23 -0.04 2.12 2.19 2kphA9 VAL 62 HG13 -0.65 -0.04 -0.07 -0.04 0.97 0.17 2kphA9 VAL 62 HG23 -0.19 0.00 -0.12 -0.04 0.95 0.61 2kphA9 ASP 63 H -0.28 0.26 0.06 -0.55 8.40 7.90 2kphA9 ASP 63 HA -0.10 -0.04 0.53 -0.75 4.63 4.26 2kphA9 ASP 63 HB2 -0.06 0.02 0.09 -0.04 2.71 2.72 2kphA9 ASP 63 HB3 -0.28 0.21 0.23 -0.04 2.70 2.82 2kphA9 ALA 64 H -0.06 0.06 0.23 -0.55 8.40 8.09 2kphA9 ALA 64 HA -0.06 0.29 0.55 -0.75 4.34 4.37 2kphA9 ALA 64 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.44 2kphA9 ASP 65 H -0.02 0.06 0.09 -0.55 8.40 7.98 2kphA9 ASP 65 HA 0.01 0.05 0.33 -0.75 4.63 4.26 2kphA9 ASP 65 HB2 0.01 -0.09 -0.02 -0.04 2.71 2.56 2kphA9 ASP 65 HB3 0.02 0.07 -0.06 -0.04 2.70 2.68 2kphA9 GLY 66 H -0.02 -0.14 -0.93 -0.55 8.43 6.79 2kphA9 GLY 66 HA2 -0.04 0.06 0.20 -0.51 4.01 3.72 2kphA9 GLY 66 HA3 0.16 0.21 0.75 -0.51 4.01 4.62 2kphA9 LYS 67 H -0.11 -0.00 0.05 -0.55 8.42 7.81 2kphA9 LYS 67 HA 0.22 0.20 0.66 -0.75 4.32 4.64 2kphA9 LYS 67 HB2 0.14 -0.03 -0.10 -0.04 1.87 1.84 2kphA9 LYS 67 HB3 0.15 -0.08 0.01 -0.04 1.79 1.83 2kphA9 LYS 67 HG2 0.08 0.13 -0.11 -0.04 1.46 1.52 2kphA9 LYS 67 HG3 0.07 -0.08 -0.76 -0.04 1.46 0.65 2kphA9 LYS 67 HD2 0.05 -0.03 -0.11 -0.04 1.69 1.55 2kphA9 LYS 67 HD3 0.03 0.03 -0.12 -0.04 1.68 1.59 2kphA9 LYS 67 HE2 0.02 0.01 -0.10 -0.04 2.99 2.88 2kphA9 LYS 67 HE3 0.06 -0.08 -0.14 -0.04 2.99 2.78 2kphA9 LEU 68 H -0.40 -0.07 0.03 -0.55 8.37 7.39 2kphA9 LEU 68 HA -0.06 0.38 0.94 -0.75 4.35 4.86 2kphA9 LEU 68 HB2 -0.54 -0.03 -0.08 -0.04 1.64 0.95 2kphA9 LEU 68 HB3 -0.48 -0.05 0.22 -0.04 1.64 1.29 2kphA9 LEU 68 HG -0.44 0.04 -0.08 -0.04 1.64 1.12 2kphA9 LEU 68 HD13 -0.25 0.03 0.02 -0.04 0.93 0.70 2kphA9 LEU 68 HD23 -1.45 -0.02 0.04 -0.04 0.89 -0.59 2kphA9 HIS 69 H 0.20 0.30 0.07 -0.55 8.41 8.43 2kphA9 HIS 69 HA -0.39 0.21 0.83 -0.75 4.63 4.52 2kphA9 HIS 69 HB2 -0.16 0.02 -0.18 -0.04 3.26 2.90 2kphA9 HIS 69 HB3 -0.40 0.04 -0.01 -0.04 3.20 2.79 2kphA9 HIS 69 HD2 -0.07 0.06 -0.34 -0.04 6.97 6.57 2kphA9 HIS 69 HE1 -0.05 0.11 -0.08 -0.04 7.75 7.69 2kphA9 HIS 70 H -1.20 0.13 0.07 -0.55 8.41 6.87 2kphA9 HIS 70 HA 0.00 0.13 0.45 -0.75 4.63 4.45 2kphA9 HIS 70 HB2 0.01 -0.02 0.09 -0.04 3.26 3.31 2kphA9 HIS 70 HB3 -0.00 0.22 0.06 -0.04 3.20 3.44 2kphA9 HIS 70 HD2 -0.02 0.16 0.07 -0.04 6.97 7.14 2kphA9 HIS 70 HE1 0.03 -0.02 0.02 -0.04 7.75 7.74 2kphA9 GLY 71 H 0.06 0.14 0.36 -0.55 8.43 8.45 2kphA9 GLY 71 HA2 0.07 0.02 0.35 -0.51 4.01 3.94 2kphA9 GLY 71 HA3 0.07 0.15 0.85 -0.51 4.01 4.56 2kphA9 ASN 72 H 0.04 0.71 0.17 -0.55 8.53 8.90 2kphA9 ASN 72 HA 0.05 0.01 0.76 -0.75 4.76 4.82 2kphA9 ASN 72 HB2 0.01 0.12 -0.21 -0.04 2.88 2.76 2kphA9 ASN 72 HB3 0.07 -0.07 0.04 -0.04 2.79 2.80 2kphA9 ASN 72 HD21 0.15 0.03 -0.19 -0.04 7.03 6.99 2kphA9 ASN 72 HD22 0.10 -0.09 -0.11 -0.04 7.74 7.59 2kphA9 ALA 73 H 0.07 0.10 0.12 -0.55 8.40 8.14 2kphA9 ALA 73 HA 0.10 0.23 0.86 -0.75 4.34 4.78 2kphA9 ALA 73 HB3 0.07 0.04 -0.10 -0.04 1.41 1.38 2kphA9 ARG 74 H 0.09 -0.04 0.10 -0.55 8.46 8.06 2kphA9 ARG 74 HA 0.10 0.11 0.36 -0.75 4.34 4.16 2kphA9 ARG 74 HB2 0.07 0.07 0.15 -0.04 1.90 2.14 2kphA9 ARG 74 HB3 0.07 -0.11 0.18 -0.04 1.80 1.89 2kphA9 ARG 74 HG2 0.05 0.01 -0.03 -0.04 1.67 1.65 2kphA9 ARG 74 HG3 0.07 0.02 -0.16 -0.04 1.67 1.55 2kphA9 ARG 74 HD2 0.05 -0.06 -0.06 -0.04 3.22 3.11 2kphA9 ARG 74 HD3 0.07 0.02 0.01 -0.04 3.22 3.27 2kphA9 GLU 75 H 0.08 0.14 -0.04 -0.55 8.60 8.24 2kphA9 GLU 75 HA 0.05 0.01 0.37 -0.75 4.29 3.97 2kphA9 GLU 75 HB2 0.06 0.00 0.12 -0.04 2.09 2.23 2kphA9 GLU 75 HB3 0.10 0.10 0.09 -0.04 1.99 2.24 2kphA9 GLU 75 HG2 0.04 0.06 -0.04 -0.04 2.34 2.37 2kphA9 GLU 75 HG3 0.03 -0.01 -0.17 -0.04 2.34 2.15 2kphA9 PHE 76 H 0.22 0.21 -0.26 -0.55 8.34 7.95 2kphA9 PHE 76 HA 0.03 -0.03 0.24 -0.75 4.62 4.11 2kphA9 PHE 76 HB2 0.02 0.18 0.00 -0.04 3.15 3.32 2kphA9 PHE 76 HB3 0.05 0.11 0.02 -0.04 3.06 3.20 2kphA9 PHE 76 HD2 0.04 0.00 -0.18 -0.04 7.28 7.10 2kphA9 PHE 76 HE2 0.06 0.06 -0.17 -0.04 7.38 7.29 2kphA9 PHE 76 HZ 0.26 -0.05 -0.06 -0.04 7.32 7.43 2kphA9 ALA 77 H 0.17 0.48 -0.77 -0.55 8.40 7.73 2kphA9 ALA 77 HA 0.11 -0.01 0.63 -0.75 4.34 4.32 2kphA9 ALA 77 HB3 0.16 0.04 0.13 -0.04 1.41 1.70 2kphA9 MET 78 H 0.06 0.59 0.28 -0.55 8.47 8.86 2kphA9 MET 78 HA 0.04 -0.21 0.14 -0.75 4.52 3.74 2kphA9 MET 78 HB2 0.04 -0.02 0.12 -0.04 2.15 2.24 2kphA9 MET 78 HB3 0.01 0.08 0.08 -0.04 2.03 2.16 2kphA9 MET 78 HG2 -0.00 0.05 -0.06 -0.04 2.63 2.57 2kphA9 MET 78 HG3 0.02 -0.15 0.05 -0.04 2.56 2.44 2kphA9 MET 78 HE3 0.02 -0.02 0.03 -0.04 2.10 2.09 2kphA9 LYS 79 H -0.09 0.48 -0.67 -0.55 8.42 7.59 2kphA9 LYS 79 HA -0.14 0.08 0.52 -0.75 4.32 4.02 2kphA9 LYS 79 HB2 -0.25 0.11 -0.04 -0.04 1.87 1.65 2kphA9 LYS 79 HB3 -0.43 -0.03 0.16 -0.04 1.79 1.45 2kphA9 LYS 79 HG2 -0.09 -0.05 -0.12 -0.04 1.46 1.16 2kphA9 LYS 79 HG3 -0.10 -0.03 -0.06 -0.04 1.46 1.22 2kphA9 LYS 79 HD2 -0.14 0.04 0.02 -0.04 1.69 1.57 2kphA9 LYS 79 HD3 -0.08 -0.03 -0.02 -0.04 1.68 1.51 2kphA9 LYS 79 HE2 -0.22 0.01 0.06 -0.04 2.99 2.79 2kphA9 LYS 79 HE3 -0.09 -0.01 0.01 -0.04 2.99 2.85 2kphA9 HIS 80 H -0.02 0.16 -0.83 -0.55 8.41 7.18 2kphA9 HIS 80 HA -0.04 0.05 0.58 -0.75 4.63 4.47 2kphA9 HIS 80 HB2 -0.10 0.13 -0.04 -0.04 3.26 3.21 2kphA9 HIS 80 HB3 -0.04 -0.07 -0.02 -0.04 3.20 3.02 2kphA9 HIS 80 HD2 -0.61 0.15 -0.06 -0.04 6.97 6.40 2kphA9 HIS 80 HE1 -0.06 -0.09 0.07 -0.04 7.75 7.63 2kphA9 GLY 81 H 0.12 0.57 0.12 -0.55 8.43 8.70 2kphA9 GLY 81 HA2 0.11 -0.00 0.32 -0.51 4.01 3.93 2kphA9 GLY 81 HA3 0.15 0.10 0.50 -0.51 4.01 4.26 2kphA9 ALA 82 H 0.11 0.16 -0.07 -0.55 8.40 8.05 2kphA9 ALA 82 HA 0.21 -0.03 0.39 -0.75 4.34 4.15 2kphA9 ALA 82 HB3 0.25 0.03 -0.08 -0.04 1.41 1.57 2kphA9 ASP 83 H 0.06 0.11 0.04 -0.55 8.40 8.06 2kphA9 ASP 83 HA 0.05 0.21 0.60 -0.75 4.63 4.73 2kphA9 ASP 83 HB2 0.01 -0.03 0.12 -0.04 2.71 2.77 2kphA9 ASP 83 HB3 0.02 -0.07 0.24 -0.04 2.70 2.84 2kphA9 ASP 84 H 0.02 0.16 0.11 -0.55 8.40 8.15 2kphA9 ASP 84 HA 0.04 0.10 0.36 -0.75 4.63 4.37 2kphA9 ASP 84 HB2 0.02 0.06 0.17 -0.04 2.71 2.92 2kphA9 ASP 84 HB3 0.01 -0.19 0.21 -0.04 2.70 2.69 2kphA9 ALA 85 H 0.01 0.11 0.00 -0.55 8.40 7.98 2kphA9 ALA 85 HA 0.03 0.09 0.32 -0.75 4.34 4.02 2kphA9 ALA 85 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.41 2kphA9 MET 86 H -0.00 -0.00 -0.26 -0.55 8.47 7.65 2kphA9 MET 86 HA 0.17 0.09 0.28 -0.75 4.52 4.30 2kphA9 MET 86 HB2 0.13 -0.17 -0.04 -0.04 2.15 2.02 2kphA9 MET 86 HB3 0.41 0.17 0.04 -0.04 2.03 2.60 2kphA9 MET 86 HG2 -0.12 -0.09 0.01 -0.04 2.63 2.38 2kphA9 MET 86 HG3 -0.06 0.02 -0.03 -0.04 2.56 2.45 2kphA9 MET 86 HE3 -0.82 0.02 -0.05 -0.04 2.10 1.21 2kphA9 ALA 87 H 0.14 0.38 -0.31 -0.55 8.40 8.07 2kphA9 ALA 87 HA 0.18 -0.02 0.29 -0.75 4.34 4.04 2kphA9 ALA 87 HB3 0.11 0.03 0.08 -0.04 1.41 1.59 2kphA9 LYS 88 H 0.10 0.67 -0.09 -0.55 8.42 8.53 2kphA9 LYS 88 HA 0.09 -0.05 0.42 -0.75 4.32 4.02 2kphA9 LYS 88 HB2 0.06 0.07 0.10 -0.04 1.87 2.06 2kphA9 LYS 88 HB3 0.07 0.03 0.08 -0.04 1.79 1.93 2kphA9 LYS 88 HG2 0.06 -0.01 0.01 -0.04 1.46 1.47 2kphA9 LYS 88 HG3 0.05 -0.03 0.04 -0.04 1.46 1.47 2kphA9 LYS 88 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.60 2kphA9 LYS 88 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 2kphA9 LYS 88 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 2kphA9 LYS 88 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2kphA9 GLN 89 H 0.13 0.80 0.01 -0.55 8.47 8.87 2kphA9 GLN 89 HA 0.14 -0.03 0.40 -0.75 4.36 4.11 2kphA9 GLN 89 HB2 0.14 0.02 0.05 -0.04 2.15 2.31 2kphA9 GLN 89 HB3 0.28 0.02 -0.01 -0.04 2.02 2.28 2kphA9 GLN 89 HG2 0.16 -0.02 0.02 -0.04 2.40 2.52 2kphA9 GLN 89 HG3 0.11 -0.04 -0.00 -0.04 2.39 2.42 2kphA9 GLN 89 HE21 0.05 -0.06 -0.09 -0.04 6.97 6.83 2kphA9 GLN 89 HE22 0.04 0.03 -0.06 -0.04 7.69 7.66 2kphA9 LEU 90 H 0.25 0.84 -0.13 -0.55 8.37 8.78 2kphA9 LEU 90 HA 0.48 0.02 0.42 -0.75 4.35 4.52 2kphA9 LEU 90 HB2 0.22 0.11 0.15 -0.04 1.64 2.09 2kphA9 LEU 90 HB3 0.34 -0.05 -0.04 -0.04 1.64 1.84 2kphA9 LEU 90 HG 0.35 -0.03 -0.45 -0.04 1.64 1.47 2kphA9 LEU 90 HD13 0.28 -0.00 -0.08 -0.04 0.93 1.10 2kphA9 LEU 90 HD23 0.33 -0.02 -0.08 -0.04 0.89 1.08 2kphA9 VAL 91 H 0.17 0.77 0.01 -0.55 8.24 8.64 2kphA9 VAL 91 HA 0.10 0.02 0.43 -0.75 4.13 3.93 2kphA9 VAL 91 HB 0.13 0.13 0.17 -0.04 2.12 2.51 2kphA9 VAL 91 HG13 0.13 -0.00 -0.17 -0.04 0.97 0.88 2kphA9 VAL 91 HG23 0.15 -0.01 -0.03 -0.04 0.95 1.02 2kphA9 ASP 92 H 0.16 0.70 -0.10 -0.55 8.40 8.60 2kphA9 ASP 92 HA 0.12 0.01 0.41 -0.75 4.63 4.42 2kphA9 ASP 92 HB2 0.12 0.10 0.11 -0.04 2.71 3.00 2kphA9 ASP 92 HB3 0.09 -0.06 0.06 -0.04 2.70 2.75 2kphA9 LEU 93 H 0.21 0.38 -0.51 -0.55 8.37 7.90 2kphA9 LEU 93 HA 0.15 0.08 0.68 -0.75 4.35 4.50 2kphA9 LEU 93 HB2 0.37 0.13 0.21 -0.04 1.64 2.31 2kphA9 LEU 93 HB3 0.25 -0.06 -0.02 -0.04 1.64 1.77 2kphA9 LEU 93 HG 0.17 0.11 -0.00 -0.04 1.64 1.87 2kphA9 LEU 93 HD13 0.13 -0.03 -0.09 -0.04 0.93 0.90 2kphA9 LEU 93 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 2kphA9 ILE 94 H 0.16 0.73 0.13 -0.55 8.25 8.72 2kphA9 ILE 94 HA 0.04 0.00 0.43 -0.75 4.18 3.89 2kphA9 ILE 94 HB -0.55 0.21 0.15 -0.04 1.89 1.66 2kphA9 ILE 94 HG12 -0.33 -0.02 -0.03 -0.04 1.49 1.06 2kphA9 ILE 94 HG13 -0.57 -0.02 0.07 -0.04 1.21 0.65 2kphA9 ILE 94 HG23 -0.47 0.01 -0.17 -0.04 0.93 0.26 2kphA9 ILE 94 HD13 -0.86 0.02 -0.23 -0.04 0.88 -0.23 2kphA9 HIS 95 H 0.10 0.45 -0.42 -0.55 8.41 7.99 2kphA9 HIS 95 HA 0.01 0.04 0.49 -0.75 4.63 4.42 2kphA9 HIS 95 HB2 0.03 0.12 0.10 -0.04 3.26 3.47 2kphA9 HIS 95 HB3 0.02 -0.04 -0.07 -0.04 3.20 3.07 2kphA9 HIS 95 HD2 0.01 -0.03 -0.05 -0.04 6.97 6.85 2kphA9 HIS 95 HE1 -0.00 -0.08 -0.04 -0.04 7.75 7.59 2kphA9 GLY 96 H 0.15 0.34 -0.25 -0.55 8.43 8.12 2kphA9 GLY 96 HA2 0.08 0.00 0.30 -0.51 4.01 3.89 2kphA9 GLY 96 HA3 0.08 0.09 0.32 -0.51 4.01 3.99 2kphA9 CYS 97 H 0.08 0.46 -0.51 -0.55 8.50 7.98 2kphA9 CYS 97 HA 0.05 0.01 0.39 -0.75 4.58 4.28 2kphA9 CYS 97 HB2 0.05 0.18 0.15 -0.04 2.97 3.31 2kphA9 CYS 97 HB3 0.06 -0.10 0.04 -0.04 2.97 2.92 2kphA9 GLU 98 H 0.02 0.40 -0.09 -0.55 8.60 8.38 2kphA9 GLU 98 HA 0.02 -0.03 0.42 -0.75 4.29 3.94 2kphA9 GLU 98 HB2 -0.02 0.12 0.25 -0.04 2.09 2.40 2kphA9 GLU 98 HB3 0.04 0.02 -0.03 -0.04 1.99 1.98 2kphA9 GLU 98 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.29 2kphA9 GLU 98 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.25 2kphA9 LYS 99 H 0.06 0.65 -0.30 -0.55 8.42 8.27 2kphA9 LYS 99 HA 0.03 0.09 0.56 -0.75 4.32 4.25 2kphA9 LYS 99 HB2 0.06 -0.06 -0.03 -0.04 1.87 1.80 2kphA9 LYS 99 HB3 0.05 0.05 -0.04 -0.04 1.79 1.81 2kphA9 LYS 99 HG2 0.03 -0.00 0.02 -0.04 1.46 1.47 2kphA9 LYS 99 HG3 0.03 -0.01 0.08 -0.04 1.46 1.52 2kphA9 LYS 99 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.62 2kphA9 LYS 99 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.62 2kphA9 LYS 99 HE2 0.04 0.03 -0.06 -0.04 2.99 2.96 2kphA9 LYS 99 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.93 2kphA9 SER 100 H 0.04 0.26 -0.58 -0.55 8.46 7.63 2kphA9 SER 100 HA 0.03 0.04 0.68 -0.75 4.49 4.49 2kphA9 SER 100 HB2 0.04 -0.00 0.03 -0.04 3.95 3.98 2kphA9 SER 100 HB3 0.03 0.01 0.20 -0.04 3.93 4.14 2kphA9 ILE 101 H 0.02 0.40 -0.04 -0.55 8.25 8.08 2kphA9 ILE 101 HA 0.01 0.10 0.71 -0.75 4.18 4.24 2kphA9 ILE 101 HB 0.01 -0.08 0.05 -0.04 1.89 1.83 2kphA9 ILE 101 HG12 0.01 0.17 -0.25 -0.04 1.49 1.37 2kphA9 ILE 101 HG13 0.00 -0.03 -0.00 -0.04 1.21 1.14 2kphA9 ILE 101 HG23 0.02 -0.01 0.11 -0.04 0.93 1.00 2kphA9 ILE 101 HD13 0.00 -0.07 0.03 -0.04 0.88 0.80 2kphA9 PRO 102 HA 0.01 0.12 0.33 -0.51 4.44 4.39 2kphA9 PRO 102 HB2 0.00 0.05 -0.10 -0.04 2.28 2.19 2kphA9 PRO 102 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 2kphA9 PRO 102 HG2 0.00 -0.04 -0.00 -0.04 2.03 1.95 2kphA9 PRO 102 HG3 0.01 0.04 0.05 -0.04 2.03 2.08 2kphA9 PRO 102 HD2 0.01 -0.02 0.20 -0.04 3.68 3.82 2kphA9 PRO 102 HD3 0.01 0.42 0.29 -0.04 3.65 4.33 2kphA9 PRO 103 HA 0.01 -0.02 0.39 -0.51 4.44 4.31 2kphA9 PRO 103 HB2 0.00 0.05 0.10 -0.04 2.28 2.39 2kphA9 PRO 103 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 2kphA9 PRO 103 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 2kphA9 PRO 103 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 2kphA9 PRO 103 HD2 0.01 0.08 0.18 -0.04 3.68 3.90 2kphA9 PRO 103 HD3 0.01 0.19 0.18 -0.04 3.65 3.99 2kphA9 ASN 104 H 0.00 0.07 0.17 -0.55 8.53 8.23 2kphA9 ASN 104 HA -0.00 0.17 0.52 -0.75 4.76 4.70 2kphA9 ASN 104 HB2 -0.00 0.16 0.10 -0.04 2.88 3.10 2kphA9 ASN 104 HB3 -0.00 -0.06 0.11 -0.04 2.79 2.80 2kphA9 ASN 104 HD21 -0.01 -0.07 0.07 -0.04 7.03 6.98 2kphA9 ASN 104 HD22 -0.01 0.07 0.06 -0.04 7.74 7.82 2kphA9 ASP 105 H -0.00 0.08 0.14 -0.55 8.40 8.07 2kphA9 ASP 105 HA -0.00 0.13 0.42 -0.75 4.63 4.43 2kphA9 ASP 105 HB2 -0.01 -0.11 0.20 -0.04 2.71 2.75 2kphA9 ASP 105 HB3 -0.00 0.01 0.01 -0.04 2.70 2.68 2kphA9 ASP 106 H -0.00 0.02 0.01 -0.55 8.40 7.89 2kphA9 ASP 106 HA 0.00 0.33 0.86 -0.75 4.63 5.06 2kphA9 ASP 106 HB2 -0.00 -0.12 0.04 -0.04 2.71 2.59 2kphA9 ASP 106 HB3 0.00 -0.07 0.14 -0.04 2.70 2.74 2kphA9 ARG 107 H 0.01 0.23 0.16 -0.55 8.46 8.31 2kphA9 ARG 107 HA 0.01 0.19 0.60 -0.75 4.34 4.38 2kphA9 ARG 107 HB2 0.01 0.05 0.14 -0.04 1.90 2.06 2kphA9 ARG 107 HB3 0.01 0.03 -0.03 -0.04 1.80 1.77 2kphA9 ARG 107 HG2 0.01 -0.03 0.09 -0.04 1.67 1.70 2kphA9 ARG 107 HG3 0.01 0.07 0.03 -0.04 1.67 1.74 2kphA9 ARG 107 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 2kphA9 ARG 107 HD3 0.01 0.05 0.00 -0.04 3.22 3.24 2kphA9 CYS 108 H 0.01 0.09 -0.04 -0.55 8.50 8.01 2kphA9 CYS 108 HA 0.02 0.16 0.26 -0.75 4.58 4.27 2kphA9 CYS 108 HB2 0.01 -0.03 0.05 -0.04 2.97 2.96 2kphA9 CYS 108 HB3 0.02 -0.01 0.02 -0.04 2.97 2.96 2kphA9 MET 109 H 0.00 0.05 -0.51 -0.55 8.47 7.47 2kphA9 MET 109 HA -0.02 0.09 0.40 -0.75 4.52 4.24 2kphA9 MET 109 HB2 -0.01 -0.10 0.07 -0.04 2.15 2.07 2kphA9 MET 109 HB3 -0.01 0.11 -0.05 -0.04 2.03 2.04 2kphA9 MET 109 HG2 -0.02 0.02 0.01 -0.04 2.63 2.60 2kphA9 MET 109 HG3 -0.03 0.07 -0.00 -0.04 2.56 2.56 2kphA9 MET 109 HE3 -0.04 0.02 -0.05 -0.04 2.10 1.99 2kphA9 GLU 110 H 0.00 0.19 -0.20 -0.55 8.60 8.05 2kphA9 GLU 110 HA 0.00 0.09 0.41 -0.75 4.29 4.04 2kphA9 GLU 110 HB2 0.01 0.04 0.20 -0.04 2.09 2.30 2kphA9 GLU 110 HB3 0.01 0.14 0.05 -0.04 1.99 2.15 2kphA9 GLU 110 HG2 0.00 0.10 0.09 -0.04 2.34 2.49 2kphA9 GLU 110 HG3 0.00 0.06 0.20 -0.04 2.34 2.55 2kphA9 VAL 111 H 0.02 0.57 -0.10 -0.55 8.24 8.18 2kphA9 VAL 111 HA 0.04 0.06 0.35 -0.75 4.13 3.82 2kphA9 VAL 111 HB 0.04 0.02 0.05 -0.04 2.12 2.19 2kphA9 VAL 111 HG13 0.08 -0.00 -0.12 -0.04 0.97 0.88 2kphA9 VAL 111 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 2kphA9 LEU 112 H 0.01 0.26 -0.66 -0.55 8.37 7.44 2kphA9 LEU 112 HA 0.03 0.02 0.38 -0.75 4.35 4.02 2kphA9 LEU 112 HB2 -0.03 0.03 0.07 -0.04 1.64 1.67 2kphA9 LEU 112 HB3 -0.05 0.17 0.04 -0.04 1.64 1.75 2kphA9 LEU 112 HG -0.19 -0.03 -0.01 -0.04 1.64 1.37 2kphA9 LEU 112 HD13 -0.15 -0.07 -0.32 -0.04 0.93 0.34 2kphA9 LEU 112 HD23 -0.19 0.06 -0.20 -0.04 0.89 0.52 2kphA9 SER 113 H -0.00 0.45 -0.29 -0.55 8.46 8.08 2kphA9 SER 113 HA -0.04 0.04 0.51 -0.75 4.49 4.25 2kphA9 SER 113 HB2 0.00 0.10 0.15 -0.04 3.95 4.16 2kphA9 SER 113 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88 2kphA9 ILE 114 H 0.03 0.56 -0.01 -0.55 8.25 8.27 2kphA9 ILE 114 HA 0.06 0.01 0.36 -0.75 4.18 3.86 2kphA9 ILE 114 HB 0.05 0.10 0.12 -0.04 1.89 2.11 2kphA9 ILE 114 HG12 0.01 0.02 -0.05 -0.04 1.49 1.42 2kphA9 ILE 114 HG13 0.03 -0.06 -0.25 -0.04 1.21 0.90 2kphA9 ILE 114 HG23 0.02 -0.00 -0.02 -0.04 0.93 0.89 2kphA9 ILE 114 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.75 2kphA9 ALA 115 H 0.10 0.36 -0.58 -0.55 8.40 7.74 2kphA9 ALA 115 HA 0.30 0.04 0.46 -0.75 4.34 4.38 2kphA9 ALA 115 HB3 0.28 0.05 0.07 -0.04 1.41 1.77 2kphA9 MET 116 H 0.04 0.46 -0.05 -0.55 8.47 8.37 2kphA9 MET 116 HA 0.10 0.06 0.43 -0.75 4.52 4.35 2kphA9 MET 116 HB2 -0.12 -0.03 0.13 -0.04 2.15 2.10 2kphA9 MET 116 HB3 -0.10 0.14 0.21 -0.04 2.03 2.23 2kphA9 MET 116 HG2 -0.02 0.17 -0.16 -0.04 2.63 2.59 2kphA9 MET 116 HG3 -0.03 -0.07 -0.21 -0.04 2.56 2.21 2kphA9 MET 116 HE3 -0.17 0.00 0.00 -0.04 2.10 1.90 2kphA9 CYS 117 H 0.07 0.33 -0.71 -0.55 8.50 7.64 2kphA9 CYS 117 HA 0.03 0.04 0.60 -0.75 4.58 4.50 2kphA9 CYS 117 HB2 0.04 0.09 0.01 -0.04 2.97 3.08 2kphA9 CYS 117 HB3 0.09 0.05 0.21 -0.04 2.97 3.28 2kphA9 PHE 118 H 0.22 0.92 0.17 -0.55 8.34 9.09 2kphA9 PHE 118 HA 0.01 -0.04 0.29 -0.75 4.62 4.13 2kphA9 PHE 118 HB2 0.04 0.05 0.18 -0.04 3.15 3.39 2kphA9 PHE 118 HB3 0.06 0.07 0.12 -0.04 3.06 3.27 2kphA9 PHE 118 HD2 0.03 -0.00 -0.05 -0.04 7.28 7.22 2kphA9 PHE 118 HE2 -0.00 0.00 0.08 -0.04 7.38 7.42 2kphA9 PHE 118 HZ -0.01 -0.07 -0.01 -0.04 7.32 7.19 2kphA9 LYS 119 H 0.07 0.30 -0.80 -0.55 8.42 7.43 2kphA9 LYS 119 HA -0.26 0.04 0.49 -0.75 4.32 3.84 2kphA9 LYS 119 HB2 -0.09 0.01 0.02 -0.04 1.87 1.78 2kphA9 LYS 119 HB3 -0.04 0.06 0.08 -0.04 1.79 1.85 2kphA9 LYS 119 HG2 -0.09 -0.02 -0.27 -0.04 1.46 1.04 2kphA9 LYS 119 HG3 -0.16 -0.04 -0.04 -0.04 1.46 1.18 2kphA9 LYS 119 HD2 -0.22 -0.01 -0.04 -0.04 1.69 1.38 2kphA9 LYS 119 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.58 2kphA9 LYS 119 HE2 -0.04 -0.05 -0.10 -0.04 2.99 2.76 2kphA9 LYS 119 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.83 2kphA9 LYS 120 H -0.01 0.45 -0.01 -0.55 8.42 8.29 2kphA9 LYS 120 HA 0.03 0.00 0.41 -0.75 4.32 4.00 2kphA9 LYS 120 HB2 -0.00 0.27 0.38 -0.04 1.87 2.48 2kphA9 LYS 120 HB3 -0.00 -0.06 0.08 -0.04 1.79 1.76 2kphA9 LYS 120 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 2kphA9 LYS 120 HG3 -0.01 -0.05 0.08 -0.04 1.46 1.44 2kphA9 LYS 120 HD2 0.01 -0.02 0.09 -0.04 1.69 1.72 2kphA9 LYS 120 HD3 -0.01 0.11 0.11 -0.04 1.68 1.84 2kphA9 LYS 120 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.94 2kphA9 LYS 120 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 2kphA9 GLU 121 H -0.02 0.59 -0.10 -0.55 8.60 8.53 2kphA9 GLU 121 HA 0.00 -0.02 0.37 -0.75 4.29 3.89 2kphA9 GLU 121 HB2 -0.02 0.13 -0.00 -0.04 2.09 2.17 2kphA9 GLU 121 HB3 -0.00 -0.02 -0.09 -0.04 1.99 1.84 2kphA9 GLU 121 HG2 0.05 -0.00 -0.05 -0.04 2.34 2.30 2kphA9 GLU 121 HG3 0.03 -0.03 0.01 -0.04 2.34 2.31 2kphA9 ILE 122 H -0.23 0.41 -0.30 -0.55 8.25 7.57 2kphA9 ILE 122 HA -0.24 -0.10 0.36 -0.75 4.18 3.45 2kphA9 ILE 122 HB -0.45 0.18 0.30 -0.04 1.89 1.88 2kphA9 ILE 122 HG12 -0.79 -0.14 0.06 -0.04 1.49 0.57 2kphA9 ILE 122 HG13 -0.80 0.01 0.16 -0.04 1.21 0.54 2kphA9 ILE 122 HG23 -0.72 -0.08 0.02 -0.04 0.93 0.11 2kphA9 ILE 122 HD13 -1.56 -0.07 -0.00 -0.04 0.88 -0.79 2kphA9 HIS 123 H -0.03 0.54 -0.48 -0.55 8.41 7.89 2kphA9 HIS 123 HA -0.08 -0.01 0.49 -0.75 4.63 4.28 2kphA9 HIS 123 HB2 -0.08 0.06 0.16 -0.04 3.26 3.37 2kphA9 HIS 123 HB3 -0.04 0.04 0.16 -0.04 3.20 3.31 2kphA9 HIS 123 HD2 -0.04 0.00 0.02 -0.04 6.97 6.91 2kphA9 HIS 123 HE1 -0.00 -0.05 0.01 -0.04 7.75 7.66 2kphA9 ASN 124 H 0.06 0.46 0.01 -0.55 8.53 8.52 2kphA9 ASN 124 HA 0.04 -0.01 0.41 -0.75 4.76 4.45 2kphA9 ASN 124 HB2 0.02 -0.02 0.16 -0.04 2.88 3.00 2kphA9 ASN 124 HB3 0.05 0.07 0.13 -0.04 2.79 2.99 2kphA9 ASN 124 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.94 2kphA9 ASN 124 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.70 2kphA9 LEU 125 H 0.10 0.40 -0.25 -0.55 8.37 8.07 2kphA9 LEU 125 HA 0.15 -0.02 0.37 -0.75 4.35 4.10 2kphA9 LEU 125 HB2 0.39 0.19 0.05 -0.04 1.64 2.22 2kphA9 LEU 125 HB3 0.48 -0.09 0.00 -0.04 1.64 1.99 2kphA9 LEU 125 HG 0.14 0.01 -0.02 -0.04 1.64 1.72 2kphA9 LEU 125 HD13 0.27 -0.01 -0.10 -0.04 0.93 1.05 2kphA9 LEU 125 HD23 0.14 -0.02 -0.02 -0.04 0.89 0.95 2kphA9 LYS 126 H 0.18 0.37 -0.72 -0.55 8.42 7.70 2kphA9 LYS 126 HA 0.15 0.06 0.34 -0.75 4.32 4.12 2kphA9 LYS 126 HB2 0.11 0.04 -0.38 -0.04 1.87 1.60 2kphA9 LYS 126 HB3 0.12 -0.01 0.42 -0.04 1.79 2.29 2kphA9 LYS 126 HG2 0.09 -0.08 0.14 -0.04 1.46 1.57 2kphA9 LYS 126 HG3 0.10 0.02 0.08 -0.04 1.46 1.63 2kphA9 LYS 126 HD2 0.06 0.02 0.02 -0.04 1.69 1.75 2kphA9 LYS 126 HD3 0.05 -0.03 0.06 -0.04 1.68 1.72 2kphA9 LYS 126 HE2 0.05 -0.03 0.04 -0.04 2.99 3.00 2kphA9 LYS 126 HE3 0.05 0.00 0.03 -0.04 2.99 3.03 2kphA9 TRP 127 H 0.11 0.45 0.14 -0.55 7.97 8.13 2kphA9 TRP 127 HA -0.03 0.03 0.40 -0.75 4.62 4.27 2kphA9 TRP 127 HB2 -0.01 -0.13 0.10 -0.04 3.23 3.15 2kphA9 TRP 127 HB3 -0.01 0.22 -0.30 -0.04 3.23 3.10 2kphA9 TRP 127 HD1 -0.01 -0.01 -0.49 -0.04 7.22 6.67 2kphA9 TRP 127 HE1 -0.01 -0.02 -0.09 -0.04 10.20 10.03 2kphA9 TRP 127 HE3 -0.00 -0.02 -0.16 -0.04 7.59 7.37 2kphA9 TRP 127 HZ2 0.03 -0.02 -0.07 -0.04 7.44 7.34 2kphA9 TRP 127 HZ3 0.02 0.17 -0.07 -0.04 7.13 7.21 2kphA9 TRP 127 HH2 0.05 -0.10 -0.01 -0.04 7.19 7.10 2kphA9 ALA 128 H 0.23 0.15 0.09 -0.55 8.40 8.32 2kphA9 ALA 128 HA -0.79 0.22 0.66 -0.75 4.34 3.69 2kphA9 ALA 128 HB3 -0.19 0.04 -0.04 -0.04 1.41 1.18 2kphA9 PRO 129 HA 0.18 0.21 0.48 -0.51 4.44 4.80 2kphA9 PRO 129 HB2 0.05 -0.12 0.09 -0.04 2.28 2.26 2kphA9 PRO 129 HB3 0.18 0.13 0.17 -0.04 2.02 2.46 2kphA9 PRO 129 HG2 -0.13 0.03 0.01 -0.04 2.03 1.89 2kphA9 PRO 129 HG3 -0.40 -0.00 0.03 -0.04 2.03 1.61 2kphA9 PRO 129 HD2 -0.62 0.17 0.15 -0.04 3.68 3.35 2kphA9 PRO 129 HD3 -1.88 0.14 0.06 -0.04 3.65 1.93 2kphA9 ASN 130 H -0.08 0.30 -1.40 -0.55 8.53 6.81 2kphA9 ASN 130 HA -0.04 0.08 0.27 -0.75 4.76 4.32 2kphA9 ASN 130 HB2 -0.05 -0.00 0.12 -0.04 2.88 2.91 2kphA9 ASN 130 HB3 -0.05 -0.12 0.16 -0.04 2.79 2.75 2kphA9 ASN 130 HD21 0.01 -0.06 0.05 -0.04 7.03 6.99 2kphA9 ASN 130 HD22 0.06 0.03 0.03 -0.04 7.74 7.82 2kphA9 MET 131 H -0.07 0.10 0.15 -0.55 8.47 8.10 2kphA9 MET 131 HA -0.03 0.19 0.56 -0.75 4.52 4.49 2kphA9 MET 131 HB2 -0.02 0.18 0.16 -0.04 2.15 2.43 2kphA9 MET 131 HB3 -0.11 -0.14 0.20 -0.04 2.03 1.94 2kphA9 MET 131 HG2 -0.23 -0.07 -0.29 -0.04 2.63 2.00 2kphA9 MET 131 HG3 -0.07 0.09 0.06 -0.04 2.56 2.60 2kphA9 MET 131 HE3 0.19 0.07 0.05 -0.04 2.10 2.37 2kphA9 GLU 132 H -0.20 0.08 0.08 -0.55 8.60 8.01 2kphA9 GLU 132 HA -0.10 0.01 0.33 -0.75 4.29 3.77 2kphA9 GLU 132 HB2 -0.70 -0.01 0.14 -0.04 2.09 1.48 2kphA9 GLU 132 HB3 -0.53 0.15 -0.01 -0.04 1.99 1.56 2kphA9 GLU 132 HG2 -0.76 0.08 0.05 -0.04 2.34 1.66 2kphA9 GLU 132 HG3 -0.06 -0.02 0.05 -0.04 2.34 2.27 2kphA9 VAL 133 H -0.07 0.15 -0.19 -0.55 8.24 7.58 2kphA9 VAL 133 HA 0.36 0.03 0.23 -0.75 4.13 3.99 2kphA9 VAL 133 HB 0.09 0.18 0.01 -0.04 2.12 2.36 2kphA9 VAL 133 HG13 0.19 -0.02 -0.15 -0.04 0.97 0.96 2kphA9 VAL 133 HG23 0.11 0.03 0.05 -0.04 0.95 1.10 2kphA9 VAL 134 H 0.06 0.28 -0.38 -0.55 8.24 7.65 2kphA9 VAL 134 HA 0.23 -0.04 0.29 -0.75 4.13 3.86 2kphA9 VAL 134 HB 0.02 0.11 0.20 -0.04 2.12 2.41 2kphA9 VAL 134 HG13 0.22 -0.03 -0.13 -0.04 0.97 0.99 2kphA9 VAL 134 HG23 0.08 -0.02 -0.03 -0.04 0.95 0.94 2kphA9 VAL 135 H -0.13 0.75 -0.15 -0.55 8.24 8.16 2kphA9 VAL 135 HA -0.48 -0.03 0.36 -0.75 4.13 3.23 2kphA9 VAL 135 HB -0.15 0.13 0.16 -0.04 2.12 2.23 2kphA9 VAL 135 HG13 -0.19 -0.03 -0.14 -0.04 0.97 0.57 2kphA9 VAL 135 HG23 -0.65 -0.02 -0.02 -0.04 0.95 0.23 2kphA9 GLY 136 H 0.13 0.56 0.03 -0.55 8.43 8.60 2kphA9 GLY 136 HA2 -0.16 -0.04 0.32 -0.51 4.01 3.62 2kphA9 GLY 136 HA3 -0.25 0.02 0.29 -0.51 4.01 3.56 2kphA9 GLU 137 H -0.01 0.63 -0.66 -0.55 8.60 8.01 2kphA9 GLU 137 HA -0.07 -0.06 0.38 -0.75 4.29 3.78 2kphA9 GLU 137 HB2 -0.03 0.17 0.04 -0.04 2.09 2.24 2kphA9 GLU 137 HB3 -0.38 -0.02 0.06 -0.04 1.99 1.62 2kphA9 GLU 137 HG2 -0.00 -0.07 -0.11 -0.04 2.34 2.12 2kphA9 GLU 137 HG3 -0.12 -0.03 -0.13 -0.04 2.34 2.02 2kphA9 VAL 138 H -0.15 0.61 0.14 -0.55 8.24 8.30 2kphA9 VAL 138 HA -0.15 -0.01 0.35 -0.75 4.13 3.56 2kphA9 VAL 138 HB -0.06 0.11 0.11 -0.04 2.12 2.24 2kphA9 VAL 138 HG13 0.08 -0.02 -0.08 -0.04 0.97 0.91 2kphA9 VAL 138 HG23 0.09 -0.00 0.03 -0.04 0.95 1.02 2kphA9 LEU 139 H -0.10 0.29 -0.89 -0.55 8.37 7.13 2kphA9 LEU 139 HA -0.04 0.06 0.58 -0.75 4.35 4.20 2kphA9 LEU 139 HB2 -0.10 0.07 0.06 -0.04 1.64 1.62 2kphA9 LEU 139 HB3 -0.09 -0.01 -0.11 -0.04 1.64 1.39 2kphA9 LEU 139 HG -0.04 -0.08 -0.21 -0.04 1.64 1.28 2kphA9 LEU 139 HD13 -0.05 0.03 -0.14 -0.04 0.93 0.73 2kphA9 LEU 139 HD23 -0.03 -0.03 -0.21 -0.04 0.89 0.59 2kphA9 ALA 140 H -0.10 0.75 0.08 -0.55 8.40 8.58 2kphA9 ALA 140 HA -0.02 -0.02 0.24 -0.75 4.34 3.79 2kphA9 ALA 140 HB3 -0.05 -0.07 -0.01 -0.04 1.41 1.24 2kphA9 GLU 141 H -0.07 0.20 -0.88 -0.55 8.60 7.31 2kphA9 GLU 141 HA -0.08 -0.08 0.24 -0.75 4.29 3.62 2kphA9 GLU 141 HB2 -0.19 0.00 0.01 -0.04 2.09 1.87 2kphA9 GLU 141 HB3 -0.07 0.02 0.07 -0.04 1.99 1.97 2kphA9 GLU 141 HG2 -0.05 0.01 -0.26 -0.04 2.34 1.99 2kphA9 GLU 141 HG3 -0.35 -0.05 -0.11 -0.04 2.34 1.80 2kphA9 VAL 142 H -0.01 0.08 -0.11 -0.55 8.24 7.66 2kphA9 VAL 142 HA 0.03 0.07 0.21 -0.75 4.13 3.68 2kphA9 VAL 142 HB 0.00 -0.02 0.04 -0.04 2.12 2.10 2kphA9 VAL 142 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 2kphA9 VAL 142 HG23 0.01 0.03 0.01 -0.04 0.95 0.96