============================================================================= 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. TYR 24 0.840 -32.993 -9.457 12.752 -99.200 -91.000 HIS 30 0.900 -22.939 9.966 -1.319 -99.200 -91.000 PHE 42 1.000 -21.754 -6.361 4.781 -99.200 -91.000 PHE 46 1.000 -11.158 -16.457 0.665 -99.200 -91.000 TYR 68 0.840 -22.856 -15.346 8.333 -99.200 -91.000 TYR 90 0.840 -24.961 -21.084 9.424 -99.200 -91.000 PHE 99 1.000 -27.531 -17.964 4.806 -99.200 -91.000 PHE 101 1.000 -24.424 -12.907 -1.268 -99.200 -91.000 PHE 112 1.000 -19.327 -8.991 -3.039 -99.200 -91.000 PHE 117 1.000 -33.107 -16.352 -6.222 -99.200 -91.000 TRP 120 1.040 -31.967 -12.068 -10.609 -99.200 -91.000 TRP6 120 1.020 -33.600 -10.549 -9.844 -99.200 -91.000 TYR 121 0.840 -24.970 -9.158 -11.783 -99.200 -91.000 PHE 133 1.000 -32.499 -2.400 -4.958 -99.200 -91.000 PHE 146 1.000 -22.105 -3.006 -4.020 -99.200 -91.000 PHE 150 1.000 -8.471 -7.340 1.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kh2A12 ALA 1 HA 0.01 -0.05 0.20 -0.75 4.34 3.75 2kh2A12 ALA 1 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 2kh2A12 PRO 2 HA 0.01 0.12 0.53 -0.51 4.44 4.60 2kh2A12 PRO 2 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.21 2kh2A12 PRO 2 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2kh2A12 PRO 2 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 2kh2A12 PRO 2 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2kh2A12 PRO 2 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 2kh2A12 PRO 2 HD3 0.01 0.18 0.13 -0.04 3.65 3.93 2kh2A12 VAL 3 H 0.03 0.13 -0.10 -0.55 8.24 7.75 2kh2A12 VAL 3 HA 0.06 0.12 0.65 -0.75 4.13 4.20 2kh2A12 VAL 3 HB 0.03 -0.04 -0.09 -0.04 2.12 1.98 2kh2A12 VAL 3 HG13 0.04 0.00 0.01 -0.04 0.97 0.98 2kh2A12 VAL 3 HG23 0.07 0.01 -0.33 -0.04 0.95 0.66 2kh2A12 ARG 4 H 0.12 0.26 0.18 -0.55 8.46 8.46 2kh2A12 ARG 4 HA 0.13 0.12 0.69 -0.75 4.34 4.52 2kh2A12 ARG 4 HB2 0.30 -0.05 0.18 -0.04 1.90 2.30 2kh2A12 ARG 4 HB3 0.07 -0.00 0.06 -0.04 1.80 1.88 2kh2A12 ARG 4 HG2 0.04 0.07 -0.12 -0.04 1.67 1.63 2kh2A12 ARG 4 HG3 0.02 0.02 0.09 -0.04 1.67 1.76 2kh2A12 ARG 4 HD2 -0.05 0.01 0.00 -0.04 3.22 3.14 2kh2A12 ARG 4 HD3 -0.15 -0.05 0.00 -0.04 3.22 2.98 2kh2A12 SER 5 H 0.17 0.28 0.21 -0.55 8.46 8.58 2kh2A12 SER 5 HA 0.11 0.31 0.79 -0.75 4.49 4.94 2kh2A12 SER 5 HB2 0.08 -0.00 -0.14 -0.04 3.95 3.85 2kh2A12 SER 5 HB3 0.06 -0.02 -0.19 -0.04 3.93 3.74 2kh2A12 LEU 6 H 0.03 0.57 0.27 -0.55 8.37 8.70 2kh2A12 LEU 6 HA 0.10 0.16 0.83 -0.75 4.35 4.69 2kh2A12 LEU 6 HB2 0.18 0.02 0.02 -0.04 1.64 1.82 2kh2A12 LEU 6 HB3 0.22 0.00 0.10 -0.04 1.64 1.91 2kh2A12 LEU 6 HG 0.32 -0.04 -0.39 -0.04 1.64 1.49 2kh2A12 LEU 6 HD13 0.23 0.00 -0.05 -0.04 0.93 1.07 2kh2A12 LEU 6 HD23 0.06 0.04 0.09 -0.04 0.89 1.03 2kh2A12 ASN 7 H 0.12 0.20 0.17 -0.55 8.53 8.48 2kh2A12 ASN 7 HA 0.05 0.26 1.00 -0.75 4.76 5.31 2kh2A12 ASN 7 HB2 0.06 -0.04 0.03 -0.04 2.88 2.89 2kh2A12 ASN 7 HB3 0.04 0.05 -0.14 -0.04 2.79 2.69 2kh2A12 ASN 7 HD21 0.02 -0.13 -0.12 -0.04 7.03 6.76 2kh2A12 ASN 7 HD22 0.00 0.00 -0.10 -0.04 7.74 7.60 2kh2A12 CYS 8 H 0.05 0.62 0.29 -0.55 8.50 8.92 2kh2A12 CYS 8 HA 0.05 0.15 0.77 -0.75 4.58 4.80 2kh2A12 CYS 8 HB2 -0.12 -0.02 -0.23 -0.04 2.97 2.56 2kh2A12 CYS 8 HB3 -0.07 0.04 -0.28 -0.04 2.97 2.61 2kh2A12 THR 9 H -0.02 0.63 0.22 -0.55 8.28 8.56 2kh2A12 THR 9 HA 0.06 0.17 1.05 -0.75 4.39 4.92 2kh2A12 THR 9 HB 0.01 -0.01 -0.07 -0.04 4.32 4.21 2kh2A12 THR 9 HG23 0.02 0.06 -0.13 -0.04 1.22 1.13 2kh2A12 LEU 10 H 0.00 0.22 0.20 -0.55 8.37 8.25 2kh2A12 LEU 10 HA -0.02 0.34 1.03 -0.75 4.35 4.95 2kh2A12 LEU 10 HB2 -0.39 -0.04 0.12 -0.04 1.64 1.29 2kh2A12 LEU 10 HB3 -0.38 -0.01 0.02 -0.04 1.64 1.23 2kh2A12 LEU 10 HG -0.31 -0.03 -0.08 -0.04 1.64 1.18 2kh2A12 LEU 10 HD13 -1.08 -0.01 -0.09 -0.04 0.93 -0.29 2kh2A12 LEU 10 HD23 -0.06 0.04 -0.19 -0.04 0.89 0.63 2kh2A12 ARG 11 H 0.08 0.13 0.27 -0.55 8.46 8.39 2kh2A12 ARG 11 HA 0.07 0.40 0.99 -0.75 4.34 5.06 2kh2A12 ARG 11 HB2 0.03 -0.08 0.08 -0.04 1.90 1.89 2kh2A12 ARG 11 HB3 0.02 0.01 -0.02 -0.04 1.80 1.76 2kh2A12 ARG 11 HG2 0.02 -0.01 -0.50 -0.04 1.67 1.14 2kh2A12 ARG 11 HG3 0.01 -0.03 -0.14 -0.04 1.67 1.47 2kh2A12 ARG 11 HD2 -0.00 0.19 -0.47 -0.04 3.22 2.89 2kh2A12 ARG 11 HD3 0.01 -0.03 -0.13 -0.04 3.22 3.03 2kh2A12 ASP 12 H 0.08 0.30 0.16 -0.55 8.40 8.40 2kh2A12 ASP 12 HA -0.13 0.35 0.72 -0.75 4.63 4.81 2kh2A12 ASP 12 HB2 -0.26 -0.08 0.19 -0.04 2.71 2.52 2kh2A12 ASP 12 HB3 -0.05 0.11 0.02 -0.04 2.70 2.74 2kh2A12 SER 13 H -0.18 0.24 0.16 -0.55 8.46 8.13 2kh2A12 SER 13 HA -0.06 0.14 0.39 -0.75 4.49 4.20 2kh2A12 SER 13 HB2 -0.07 0.06 -0.01 -0.04 3.95 3.88 2kh2A12 SER 13 HB3 -0.08 0.03 0.12 -0.04 3.93 3.96 2kh2A12 GLN 14 H -0.07 -0.04 -0.54 -0.55 8.47 7.28 2kh2A12 GLN 14 HA 0.02 0.24 0.74 -0.75 4.36 4.60 2kh2A12 GLN 14 HB2 -0.06 -0.06 -0.02 -0.04 2.15 1.97 2kh2A12 GLN 14 HB3 -0.04 0.03 0.02 -0.04 2.02 1.98 2kh2A12 GLN 14 HG2 -0.00 -0.02 -0.13 -0.04 2.40 2.21 2kh2A12 GLN 14 HG3 0.03 0.06 -0.01 -0.04 2.39 2.43 2kh2A12 GLN 14 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.92 2kh2A12 GLN 14 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 2kh2A12 GLN 15 H -0.04 0.40 -0.39 -0.55 8.47 7.89 2kh2A12 GLN 15 HA -0.02 0.10 0.22 -0.75 4.36 3.92 2kh2A12 GLN 15 HB2 0.06 0.18 -0.20 -0.04 2.15 2.15 2kh2A12 GLN 15 HB3 0.03 -0.03 0.19 -0.04 2.02 2.16 2kh2A12 GLN 15 HG2 0.01 0.03 -0.18 -0.04 2.40 2.22 2kh2A12 GLN 15 HG3 0.03 -0.02 -0.09 -0.04 2.39 2.27 2kh2A12 GLN 15 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.90 2kh2A12 GLN 15 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 2kh2A12 LYS 16 H -0.12 -0.13 -0.27 -0.55 8.42 7.34 2kh2A12 LYS 16 HA -0.26 0.14 0.49 -0.75 4.32 3.93 2kh2A12 LYS 16 HB2 -0.09 -0.11 -0.10 -0.04 1.87 1.53 2kh2A12 LYS 16 HB3 -0.12 0.03 -0.26 -0.04 1.79 1.40 2kh2A12 LYS 16 HG2 -0.92 0.05 -0.32 -0.04 1.46 0.23 2kh2A12 LYS 16 HG3 -0.25 -0.10 -0.21 -0.04 1.46 0.86 2kh2A12 LYS 16 HD2 -0.11 -0.16 -0.23 -0.04 1.69 1.15 2kh2A12 LYS 16 HD3 -0.08 0.07 -0.14 -0.04 1.68 1.50 2kh2A12 LYS 16 HE2 -0.04 -0.13 -0.23 -0.04 2.99 2.55 2kh2A12 LYS 16 HE3 0.00 0.22 -0.08 -0.04 2.99 3.09 2kh2A12 SER 17 H -0.05 0.87 0.41 -0.55 8.46 9.15 2kh2A12 SER 17 HA 0.00 0.25 1.05 -0.75 4.49 5.04 2kh2A12 SER 17 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 2kh2A12 SER 17 HB3 0.01 0.02 0.12 -0.04 3.93 4.03 2kh2A12 LEU 18 H 0.02 0.23 0.27 -0.55 8.37 8.34 2kh2A12 LEU 18 HA 0.02 0.27 0.86 -0.75 4.35 4.74 2kh2A12 LEU 18 HB2 0.16 -0.00 0.19 -0.04 1.64 1.94 2kh2A12 LEU 18 HB3 0.08 -0.00 -0.00 -0.04 1.64 1.68 2kh2A12 LEU 18 HG -0.06 0.15 0.11 -0.04 1.64 1.79 2kh2A12 LEU 18 HD13 -0.35 -0.01 -0.05 -0.04 0.93 0.47 2kh2A12 LEU 18 HD23 -0.05 -0.02 -0.22 -0.04 0.89 0.56 2kh2A12 VAL 19 H 0.02 0.81 0.45 -0.55 8.24 8.97 2kh2A12 VAL 19 HA -0.01 0.21 0.95 -0.75 4.13 4.52 2kh2A12 VAL 19 HB -0.00 0.07 -0.01 -0.04 2.12 2.14 2kh2A12 VAL 19 HG13 0.00 0.04 -0.27 -0.04 0.97 0.70 2kh2A12 VAL 19 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.78 2kh2A12 MET 20 H -0.03 0.23 0.13 -0.55 8.47 8.25 2kh2A12 MET 20 HA -0.02 0.09 0.72 -0.75 4.52 4.56 2kh2A12 MET 20 HB2 -0.05 -0.00 0.16 -0.04 2.15 2.22 2kh2A12 MET 20 HB3 -0.06 0.13 -0.04 -0.04 2.03 2.03 2kh2A12 MET 20 HG2 -0.09 -0.05 -0.02 -0.04 2.63 2.43 2kh2A12 MET 20 HG3 -0.10 0.02 -0.01 -0.04 2.56 2.43 2kh2A12 MET 20 HE3 -0.07 0.04 -0.10 -0.04 2.10 1.93 2kh2A12 SER 21 H 0.01 0.40 0.30 -0.55 8.46 8.62 2kh2A12 SER 21 HA 0.00 0.09 0.55 -0.75 4.49 4.37 2kh2A12 SER 21 HB2 0.02 -0.00 -0.09 -0.04 3.95 3.84 2kh2A12 SER 21 HB3 0.02 -0.18 -0.01 -0.04 3.93 3.73 2kh2A12 GLY 22 H 0.01 0.01 0.10 -0.55 8.43 8.00 2kh2A12 GLY 22 HA2 -0.02 0.29 0.85 -0.51 4.01 4.61 2kh2A12 GLY 22 HA3 0.00 -0.03 0.33 -0.51 4.01 3.81 2kh2A12 PRO 23 HA -0.25 0.14 0.37 -0.51 4.44 4.19 2kh2A12 PRO 23 HB2 -0.83 0.04 -0.01 -0.04 2.28 1.44 2kh2A12 PRO 23 HB3 -0.24 0.05 0.11 -0.04 2.02 1.90 2kh2A12 PRO 23 HG2 -0.01 0.00 0.07 -0.04 2.03 2.05 2kh2A12 PRO 23 HG3 -0.04 0.07 0.07 -0.04 2.03 2.09 2kh2A12 PRO 23 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 2kh2A12 PRO 23 HD3 -0.05 0.19 0.17 -0.04 3.65 3.92 2kh2A12 TYR 24 H -0.01 0.05 -0.31 -0.55 8.29 7.47 2kh2A12 TYR 24 HA 0.02 0.22 0.72 -0.75 4.56 4.76 2kh2A12 TYR 24 HB2 0.02 -0.03 0.08 -0.04 3.06 3.10 2kh2A12 TYR 24 HB3 0.03 0.05 0.21 -0.04 2.98 3.23 2kh2A12 TYR 24 HD2 0.02 -0.02 -0.07 -0.04 7.15 7.04 2kh2A12 TYR 24 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.74 2kh2A12 GLU 25 H 0.02 0.40 -0.23 -0.55 8.60 8.24 2kh2A12 GLU 25 HA 0.08 0.21 0.89 -0.75 4.29 4.72 2kh2A12 GLU 25 HB2 0.07 0.05 -0.17 -0.04 2.09 2.00 2kh2A12 GLU 25 HB3 0.04 -0.39 0.10 -0.04 1.99 1.69 2kh2A12 GLU 25 HG2 0.05 0.02 -0.15 -0.04 2.34 2.23 2kh2A12 GLU 25 HG3 0.07 0.08 0.11 -0.04 2.34 2.56 2kh2A12 LEU 26 H 0.07 0.25 0.19 -0.55 8.37 8.33 2kh2A12 LEU 26 HA 0.03 0.26 1.08 -0.75 4.35 4.97 2kh2A12 LEU 26 HB2 0.07 -0.03 0.02 -0.04 1.64 1.66 2kh2A12 LEU 26 HB3 0.06 0.03 -0.09 -0.04 1.64 1.59 2kh2A12 LEU 26 HG 0.04 0.02 -0.30 -0.04 1.64 1.36 2kh2A12 LEU 26 HD13 0.19 -0.00 -0.19 -0.04 0.93 0.89 2kh2A12 LEU 26 HD23 0.07 0.05 -0.26 -0.04 0.89 0.71 2kh2A12 LYS 27 H 0.03 0.76 0.37 -0.55 8.42 9.03 2kh2A12 LYS 27 HA 0.05 0.10 0.93 -0.75 4.32 4.64 2kh2A12 LYS 27 HB2 0.03 0.02 -0.08 -0.04 1.87 1.79 2kh2A12 LYS 27 HB3 0.04 0.04 -0.29 -0.04 1.79 1.54 2kh2A12 LYS 27 HG2 0.05 0.01 -0.25 -0.04 1.46 1.24 2kh2A12 LYS 27 HG3 0.04 -0.13 -0.36 -0.04 1.46 0.97 2kh2A12 LYS 27 HD2 0.04 0.16 -0.24 -0.04 1.69 1.61 2kh2A12 LYS 27 HD3 0.04 -0.02 -0.11 -0.04 1.68 1.54 2kh2A12 LYS 27 HE2 0.02 -0.07 -0.11 -0.04 2.99 2.79 2kh2A12 LYS 27 HE3 0.02 -0.01 -0.17 -0.04 2.99 2.80 2kh2A12 ALA 28 H 0.04 0.91 0.25 -0.55 8.40 9.05 2kh2A12 ALA 28 HA 0.01 0.34 1.00 -0.75 4.34 4.94 2kh2A12 ALA 28 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.32 2kh2A12 LEU 29 H -0.00 0.74 0.32 -0.55 8.37 8.88 2kh2A12 LEU 29 HA 0.01 0.08 0.79 -0.75 4.35 4.47 2kh2A12 LEU 29 HB2 0.06 0.02 0.10 -0.04 1.64 1.78 2kh2A12 LEU 29 HB3 0.04 -0.07 0.01 -0.04 1.64 1.58 2kh2A12 LEU 29 HG 0.02 0.03 -0.17 -0.04 1.64 1.47 2kh2A12 LEU 29 HD13 0.03 0.01 -0.29 -0.04 0.93 0.63 2kh2A12 LEU 29 HD23 0.03 0.01 -0.14 -0.04 0.89 0.74 2kh2A12 HIS 30 H 0.15 0.11 0.16 -0.55 8.41 8.27 2kh2A12 HIS 30 HA 0.01 0.13 0.58 -0.75 4.63 4.60 2kh2A12 HIS 30 HB2 0.01 -0.04 0.18 -0.04 3.26 3.37 2kh2A12 HIS 30 HB3 0.01 0.01 -0.04 -0.04 3.20 3.14 2kh2A12 HIS 30 HD2 0.01 0.03 -0.04 -0.04 6.97 6.92 2kh2A12 HIS 30 HE1 0.01 0.02 -0.01 -0.04 7.75 7.72 2kh2A12 LEU 31 H 0.04 0.30 0.23 -0.55 8.37 8.39 2kh2A12 LEU 31 HA 0.04 0.13 0.91 -0.75 4.35 4.68 2kh2A12 LEU 31 HB2 0.02 0.03 -0.13 -0.04 1.64 1.51 2kh2A12 LEU 31 HB3 0.02 0.01 0.18 -0.04 1.64 1.80 2kh2A12 LEU 31 HG 0.02 -0.06 -0.21 -0.04 1.64 1.35 2kh2A12 LEU 31 HD13 0.02 0.03 -0.08 -0.04 0.93 0.86 2kh2A12 LEU 31 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.70 2kh2A12 GLN 32 H 0.04 0.15 -0.03 -0.55 8.47 8.09 2kh2A12 GLN 32 HA 0.03 0.27 0.78 -0.75 4.36 4.68 2kh2A12 GLN 32 HB2 0.04 0.01 -0.00 -0.04 2.15 2.15 2kh2A12 GLN 32 HB3 0.03 -0.24 0.22 -0.04 2.02 1.99 2kh2A12 GLN 32 HG2 0.04 0.07 0.03 -0.04 2.40 2.51 2kh2A12 GLN 32 HG3 0.08 -0.01 -0.41 -0.04 2.39 2.01 2kh2A12 GLN 32 HE21 0.03 0.00 0.02 -0.04 6.97 6.98 2kh2A12 GLN 32 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 2kh2A12 GLY 33 H 0.02 0.15 0.13 -0.55 8.43 8.18 2kh2A12 GLY 33 HA2 0.01 0.09 0.35 -0.51 4.01 3.96 2kh2A12 GLY 33 HA3 0.01 0.03 0.48 -0.51 4.01 4.02 2kh2A12 GLN 34 H 0.01 0.17 0.21 -0.55 8.47 8.31 2kh2A12 GLN 34 HA 0.01 0.23 0.79 -0.75 4.36 4.63 2kh2A12 GLN 34 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 2kh2A12 GLN 34 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 2kh2A12 GLN 34 HG2 0.00 0.01 0.05 -0.04 2.40 2.42 2kh2A12 GLN 34 HG3 0.00 0.01 0.14 -0.04 2.39 2.51 2kh2A12 GLN 34 HE21 0.00 -0.03 0.09 -0.04 6.97 6.99 2kh2A12 GLN 34 HE22 0.01 0.03 0.02 -0.04 7.69 7.70 2kh2A12 ASP 35 H 0.01 0.20 -0.08 -0.55 8.40 7.98 2kh2A12 ASP 35 HA 0.00 0.20 0.73 -0.75 4.63 4.81 2kh2A12 ASP 35 HB2 0.01 0.04 0.09 -0.04 2.71 2.81 2kh2A12 ASP 35 HB3 0.01 0.03 0.16 -0.04 2.70 2.85 2kh2A12 MET 36 H 0.01 0.16 -0.60 -0.55 8.47 7.49 2kh2A12 MET 36 HA 0.01 0.08 0.23 -0.75 4.52 4.09 2kh2A12 MET 36 HB2 0.01 0.04 -0.19 -0.04 2.15 1.98 2kh2A12 MET 36 HB3 0.01 0.01 -0.12 -0.04 2.03 1.89 2kh2A12 MET 36 HG2 0.01 -0.05 0.06 -0.04 2.63 2.61 2kh2A12 MET 36 HG3 0.02 0.23 -0.02 -0.04 2.56 2.75 2kh2A12 MET 36 HE3 0.02 0.03 0.04 -0.04 2.10 2.15 2kh2A12 GLU 37 H 0.00 0.10 -0.70 -0.55 8.60 7.45 2kh2A12 GLU 37 HA -0.00 0.13 0.42 -0.75 4.29 4.08 2kh2A12 GLU 37 HB2 -0.00 0.02 -0.01 -0.04 2.09 2.06 2kh2A12 GLU 37 HB3 -0.01 0.04 0.12 -0.04 1.99 2.10 2kh2A12 GLU 37 HG2 0.00 0.01 -0.07 -0.04 2.34 2.24 2kh2A12 GLU 37 HG3 0.00 0.02 -0.03 -0.04 2.34 2.29 2kh2A12 GLN 38 H -0.00 0.27 -0.62 -0.55 8.47 7.57 2kh2A12 GLN 38 HA -0.02 0.15 0.61 -0.75 4.36 4.35 2kh2A12 GLN 38 HB2 -0.00 0.05 0.02 -0.04 2.15 2.18 2kh2A12 GLN 38 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.06 2kh2A12 GLN 38 HG2 -0.01 0.00 -0.04 -0.04 2.40 2.32 2kh2A12 GLN 38 HG3 -0.00 0.01 -0.00 -0.04 2.39 2.36 2kh2A12 GLN 38 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.90 2kh2A12 GLN 38 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 2kh2A12 GLN 39 H -0.01 0.14 -0.50 -0.55 8.47 7.55 2kh2A12 GLN 39 HA -0.01 0.06 0.42 -0.75 4.36 4.08 2kh2A12 GLN 39 HB2 0.00 -0.02 0.05 -0.04 2.15 2.15 2kh2A12 GLN 39 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2kh2A12 GLN 39 HG2 -0.01 -0.00 0.01 -0.04 2.40 2.36 2kh2A12 GLN 39 HG3 -0.01 -0.03 -0.25 -0.04 2.39 2.06 2kh2A12 GLN 39 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 2kh2A12 GLN 39 HE22 0.01 -0.07 -0.07 -0.04 7.69 7.51 2kh2A12 VAL 40 H -0.01 0.40 0.32 -0.55 8.24 8.40 2kh2A12 VAL 40 HA -0.13 0.15 0.82 -0.75 4.13 4.22 2kh2A12 VAL 40 HB -0.08 -0.01 0.06 -0.04 2.12 2.05 2kh2A12 VAL 40 HG13 -0.54 -0.00 -0.14 -0.04 0.97 0.25 2kh2A12 VAL 40 HG23 -0.09 0.03 -0.00 -0.04 0.95 0.85 2kh2A12 VAL 41 H -0.19 0.18 0.18 -0.55 8.24 7.86 2kh2A12 VAL 41 HA -0.02 0.20 0.89 -0.75 4.13 4.45 2kh2A12 VAL 41 HB -0.09 -0.05 0.08 -0.04 2.12 2.02 2kh2A12 VAL 41 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.72 2kh2A12 VAL 41 HG23 -0.03 0.04 -0.16 -0.04 0.95 0.75 2kh2A12 PHE 42 H 0.12 0.68 0.37 -0.55 8.34 8.97 2kh2A12 PHE 42 HA -0.15 0.24 1.05 -0.75 4.62 5.00 2kh2A12 PHE 42 HB2 -0.20 0.01 0.09 -0.04 3.15 3.01 2kh2A12 PHE 42 HB3 -0.22 0.01 -0.07 -0.04 3.06 2.73 2kh2A12 PHE 42 HD2 -0.20 0.01 -0.19 -0.04 7.28 6.86 2kh2A12 PHE 42 HE2 -0.16 -0.00 -0.15 -0.04 7.38 7.02 2kh2A12 PHE 42 HZ -0.15 -0.03 -0.17 -0.04 7.32 6.93 2kh2A12 SER 43 H -0.09 0.71 0.30 -0.55 8.46 8.83 2kh2A12 SER 43 HA 0.01 0.22 0.85 -0.75 4.49 4.81 2kh2A12 SER 43 HB2 -0.08 -0.04 0.07 -0.04 3.95 3.85 2kh2A12 SER 43 HB3 -0.00 0.02 -0.07 -0.04 3.93 3.84 2kh2A12 MET 44 H 0.01 0.83 0.37 -0.55 8.47 9.14 2kh2A12 MET 44 HA -0.03 0.43 0.96 -0.75 4.52 5.13 2kh2A12 MET 44 HB2 -0.02 0.00 -0.03 -0.04 2.15 2.07 2kh2A12 MET 44 HB3 -0.06 -0.08 0.15 -0.04 2.03 2.00 2kh2A12 MET 44 HG2 -0.41 -0.01 -0.27 -0.04 2.63 1.90 2kh2A12 MET 44 HG3 -0.06 0.05 -0.06 -0.04 2.56 2.45 2kh2A12 MET 44 HE3 0.02 -0.01 -0.09 -0.04 2.10 1.98 2kh2A12 SER 45 H 0.02 0.36 0.23 -0.55 8.46 8.52 2kh2A12 SER 45 HA 0.02 0.21 0.93 -0.75 4.49 4.89 2kh2A12 SER 45 HB2 0.11 -0.09 0.07 -0.04 3.95 4.01 2kh2A12 SER 45 HB3 0.10 0.10 -0.06 -0.04 3.93 4.03 2kh2A12 PHE 46 H 0.21 0.82 0.33 -0.55 8.34 9.15 2kh2A12 PHE 46 HA 0.09 0.12 0.77 -0.75 4.62 4.84 2kh2A12 PHE 46 HB2 0.05 -0.02 0.27 -0.04 3.15 3.41 2kh2A12 PHE 46 HB3 0.05 0.03 0.08 -0.04 3.06 3.18 2kh2A12 PHE 46 HD2 0.06 0.03 -0.19 -0.04 7.28 7.14 2kh2A12 PHE 46 HE2 0.07 -0.03 -0.13 -0.04 7.38 7.25 2kh2A12 PHE 46 HZ 0.10 -0.03 -0.09 -0.04 7.32 7.26 2kh2A12 VAL 47 H 0.14 0.33 0.32 -0.55 8.24 8.49 2kh2A12 VAL 47 HA 0.10 0.27 0.92 -0.75 4.13 4.67 2kh2A12 VAL 47 HB 0.07 -0.03 0.18 -0.04 2.12 2.29 2kh2A12 VAL 47 HG13 0.10 0.03 -0.13 -0.04 0.97 0.93 2kh2A12 VAL 47 HG23 0.10 -0.01 -0.35 -0.04 0.95 0.65 2kh2A12 GLN 48 H 0.06 0.29 0.21 -0.55 8.47 8.48 2kh2A12 GLN 48 HA 0.06 0.13 0.81 -0.75 4.36 4.61 2kh2A12 GLN 48 HB2 0.04 0.02 0.04 -0.04 2.15 2.21 2kh2A12 GLN 48 HB3 0.03 -0.04 0.11 -0.04 2.02 2.07 2kh2A12 GLN 48 HG2 0.02 -0.04 -0.03 -0.04 2.40 2.31 2kh2A12 GLN 48 HG3 0.03 0.03 -0.01 -0.04 2.39 2.40 2kh2A12 GLN 48 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 2kh2A12 GLN 48 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 2kh2A12 GLY 49 H 0.05 0.21 0.02 -0.55 8.43 8.17 2kh2A12 GLY 49 HA2 0.03 0.07 0.36 -0.51 4.01 3.95 2kh2A12 GLY 49 HA3 0.04 0.01 0.35 -0.51 4.01 3.90 2kh2A12 GLU 50 H 0.04 0.16 0.02 -0.55 8.60 8.28 2kh2A12 GLU 50 HA 0.03 0.15 0.76 -0.75 4.29 4.48 2kh2A12 GLU 50 HB2 0.03 -0.01 0.04 -0.04 2.09 2.11 2kh2A12 GLU 50 HB3 0.04 -0.01 0.12 -0.04 1.99 2.10 2kh2A12 GLU 50 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.26 2kh2A12 GLU 50 HG3 0.04 0.01 -0.21 -0.04 2.34 2.14 2kh2A12 GLU 51 H 0.04 0.25 0.19 -0.55 8.60 8.53 2kh2A12 GLU 51 HA 0.06 0.23 0.95 -0.75 4.29 4.78 2kh2A12 GLU 51 HB2 0.06 -0.01 0.02 -0.04 2.09 2.13 2kh2A12 GLU 51 HB3 0.04 -0.03 0.12 -0.04 1.99 2.08 2kh2A12 GLU 51 HG2 0.06 0.13 0.15 -0.04 2.34 2.64 2kh2A12 GLU 51 HG3 0.06 0.00 0.06 -0.04 2.34 2.42 2kh2A12 SER 52 H 0.05 0.74 0.40 -0.55 8.46 9.10 2kh2A12 SER 52 HA 0.03 0.17 0.79 -0.75 4.49 4.72 2kh2A12 SER 52 HB2 0.03 -0.06 -0.01 -0.04 3.95 3.87 2kh2A12 SER 52 HB3 0.03 -0.08 0.12 -0.04 3.93 3.95 2kh2A12 ASN 53 H 0.02 0.16 0.16 -0.55 8.53 8.33 2kh2A12 ASN 53 HA 0.02 0.18 0.58 -0.75 4.76 4.78 2kh2A12 ASN 53 HB2 0.02 -0.02 0.11 -0.04 2.88 2.94 2kh2A12 ASN 53 HB3 0.02 0.05 0.12 -0.04 2.79 2.93 2kh2A12 ASN 53 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 2kh2A12 ASN 53 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 2kh2A12 ASP 54 H 0.02 -0.03 -0.24 -0.55 8.40 7.61 2kh2A12 ASP 54 HA 0.02 0.28 0.77 -0.75 4.63 4.94 2kh2A12 ASP 54 HB2 0.00 0.07 0.18 -0.04 2.71 2.92 2kh2A12 ASP 54 HB3 0.01 0.08 -0.05 -0.04 2.70 2.70 2kh2A12 LYS 55 H 0.03 0.28 -0.33 -0.55 8.42 7.85 2kh2A12 LYS 55 HA 0.02 0.43 0.67 -0.75 4.32 4.69 2kh2A12 LYS 55 HB2 0.03 -0.08 -0.41 -0.04 1.87 1.38 2kh2A12 LYS 55 HB3 0.05 -0.02 -0.10 -0.04 1.79 1.67 2kh2A12 LYS 55 HG2 0.06 0.01 -0.33 -0.04 1.46 1.16 2kh2A12 LYS 55 HG3 0.04 -0.01 -0.16 -0.04 1.46 1.29 2kh2A12 LYS 55 HD2 0.05 -0.04 -0.14 -0.04 1.69 1.51 2kh2A12 LYS 55 HD3 0.06 0.03 -0.18 -0.04 1.68 1.55 2kh2A12 LYS 55 HE2 0.09 0.02 -0.17 -0.04 2.99 2.89 2kh2A12 LYS 55 HE3 0.09 -0.03 -0.10 -0.04 2.99 2.91 2kh2A12 ILE 56 H 0.04 0.60 0.22 -0.55 8.25 8.56 2kh2A12 ILE 56 HA 0.10 0.20 1.06 -0.75 4.18 4.79 2kh2A12 ILE 56 HB 0.10 -0.05 0.07 -0.04 1.89 1.96 2kh2A12 ILE 56 HG12 0.08 -0.10 -0.32 -0.04 1.49 1.11 2kh2A12 ILE 56 HG13 0.16 -0.00 -0.10 -0.04 1.21 1.22 2kh2A12 ILE 56 HG23 0.27 0.01 -0.16 -0.04 0.93 1.01 2kh2A12 ILE 56 HD13 0.11 0.06 -0.04 -0.04 0.88 0.96 2kh2A12 PRO 57 HA 0.12 0.17 0.72 -0.51 4.44 4.94 2kh2A12 PRO 57 HB2 0.09 0.01 -0.15 -0.04 2.28 2.20 2kh2A12 PRO 57 HB3 0.08 -0.03 -0.02 -0.04 2.02 2.00 2kh2A12 PRO 57 HG2 0.12 0.25 0.12 -0.04 2.03 2.48 2kh2A12 PRO 57 HG3 0.08 -0.15 -0.42 -0.04 2.03 1.50 2kh2A12 PRO 57 HD2 0.14 0.08 0.22 -0.04 3.68 4.08 2kh2A12 PRO 57 HD3 0.09 0.23 0.18 -0.04 3.65 4.11 2kh2A12 VAL 58 H 0.18 0.72 0.47 -0.55 8.24 9.06 2kh2A12 VAL 58 HA 0.08 0.18 1.08 -0.75 4.13 4.71 2kh2A12 VAL 58 HB -0.02 0.01 0.10 -0.04 2.12 2.18 2kh2A12 VAL 58 HG13 -0.16 -0.03 -0.34 -0.04 0.97 0.41 2kh2A12 VAL 58 HG23 0.20 -0.01 -0.11 -0.04 0.95 0.99 2kh2A12 ALA 59 H 0.08 0.49 0.40 -0.55 8.40 8.83 2kh2A12 ALA 59 HA 0.36 0.31 1.10 -0.75 4.34 5.36 2kh2A12 ALA 59 HB3 0.23 -0.03 0.08 -0.04 1.41 1.65 2kh2A12 LEU 60 H 0.36 0.29 0.19 -0.55 8.37 8.67 2kh2A12 LEU 60 HA -0.02 0.32 1.00 -0.75 4.35 4.90 2kh2A12 LEU 60 HB2 -0.36 -0.01 0.13 -0.04 1.64 1.36 2kh2A12 LEU 60 HB3 -0.31 -0.01 -0.03 -0.04 1.64 1.24 2kh2A12 LEU 60 HG -0.37 -0.02 -0.42 -0.04 1.64 0.79 2kh2A12 LEU 60 HD13 -1.66 -0.01 -0.13 -0.04 0.93 -0.91 2kh2A12 LEU 60 HD23 -0.39 0.04 -0.13 -0.04 0.89 0.37 2kh2A12 GLY 61 H -0.08 0.53 0.25 -0.55 8.43 8.58 2kh2A12 GLY 61 HA2 -0.45 0.13 1.14 -0.51 4.01 4.32 2kh2A12 GLY 61 HA3 -1.23 0.06 0.30 -0.51 4.01 2.62 2kh2A12 LEU 62 H -0.39 0.82 0.31 -0.55 8.37 8.56 2kh2A12 LEU 62 HA -0.55 0.08 0.63 -0.75 4.35 3.76 2kh2A12 LEU 62 HB2 -0.21 0.01 0.19 -0.04 1.64 1.59 2kh2A12 LEU 62 HB3 -0.24 0.09 -0.03 -0.04 1.64 1.42 2kh2A12 LEU 62 HG -0.48 0.02 -0.03 -0.04 1.64 1.10 2kh2A12 LEU 62 HD13 -0.17 -0.02 -0.19 -0.04 0.93 0.51 2kh2A12 LEU 62 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.65 2kh2A12 LYS 63 H -0.32 0.50 0.37 -0.55 8.42 8.41 2kh2A12 LYS 63 HA -0.12 -0.04 0.39 -0.75 4.32 3.80 2kh2A12 LYS 63 HB2 -0.15 0.16 0.10 -0.04 1.87 1.94 2kh2A12 LYS 63 HB3 -0.13 -0.02 0.11 -0.04 1.79 1.72 2kh2A12 LYS 63 HG2 -0.06 0.01 -0.09 -0.04 1.46 1.28 2kh2A12 LYS 63 HG3 -0.05 -0.05 -0.03 -0.04 1.46 1.28 2kh2A12 LYS 63 HD2 -0.03 -0.04 -0.10 -0.04 1.69 1.47 2kh2A12 LYS 63 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.52 2kh2A12 LYS 63 HE2 -0.03 0.10 -0.04 -0.04 2.99 2.99 2kh2A12 LYS 63 HE3 -0.04 -0.05 -0.06 -0.04 2.99 2.80 2kh2A12 GLU 64 H -0.06 0.11 0.19 -0.55 8.60 8.29 2kh2A12 GLU 64 HA -0.03 0.01 0.34 -0.75 4.29 3.86 2kh2A12 GLU 64 HB2 -0.05 0.07 0.18 -0.04 2.09 2.25 2kh2A12 GLU 64 HB3 -0.03 -0.03 0.15 -0.04 1.99 2.04 2kh2A12 GLU 64 HG2 -0.06 -0.11 -0.80 -0.04 2.34 1.33 2kh2A12 GLU 64 HG3 -0.04 0.02 -0.10 -0.04 2.34 2.17 2kh2A12 LYS 65 H -0.09 0.36 -0.23 -0.55 8.42 7.91 2kh2A12 LYS 65 HA -0.03 0.16 0.82 -0.75 4.32 4.52 2kh2A12 LYS 65 HB2 -0.12 0.06 -0.09 -0.04 1.87 1.68 2kh2A12 LYS 65 HB3 -0.05 -0.19 0.14 -0.04 1.79 1.65 2kh2A12 LYS 65 HG2 -0.07 -0.01 -0.03 -0.04 1.46 1.31 2kh2A12 LYS 65 HG3 -0.09 0.20 -0.54 -0.04 1.46 0.99 2kh2A12 LYS 65 HD2 -0.15 -0.06 -0.09 -0.04 1.69 1.35 2kh2A12 LYS 65 HD3 -0.10 -0.04 -0.02 -0.04 1.68 1.47 2kh2A12 LYS 65 HE2 -0.10 0.11 -0.04 -0.04 2.99 2.91 2kh2A12 LYS 65 HE3 -0.12 -0.04 -0.02 -0.04 2.99 2.77 2kh2A12 ASN 66 H 0.01 0.16 0.12 -0.55 8.53 8.28 2kh2A12 ASN 66 HA 0.19 0.25 0.77 -0.75 4.76 5.21 2kh2A12 ASN 66 HB2 0.04 0.19 0.13 -0.04 2.88 3.21 2kh2A12 ASN 66 HB3 0.06 -0.01 0.02 -0.04 2.79 2.82 2kh2A12 ASN 66 HD21 0.02 0.52 0.10 -0.04 7.03 7.63 2kh2A12 ASN 66 HD22 0.05 -0.08 -0.02 -0.04 7.74 7.65 2kh2A12 LEU 67 H -0.01 0.11 -0.26 -0.55 8.37 7.66 2kh2A12 LEU 67 HA 0.14 0.32 0.87 -0.75 4.35 4.93 2kh2A12 LEU 67 HB2 -0.03 -0.04 0.11 -0.04 1.64 1.63 2kh2A12 LEU 67 HB3 0.10 0.02 -0.05 -0.04 1.64 1.67 2kh2A12 LEU 67 HG 0.01 -0.15 0.00 -0.04 1.64 1.46 2kh2A12 LEU 67 HD13 -0.07 0.02 0.04 -0.04 0.93 0.87 2kh2A12 LEU 67 HD23 0.25 0.02 -0.18 -0.04 0.89 0.94 2kh2A12 TYR 68 H 0.25 0.63 0.35 -0.55 8.29 8.96 2kh2A12 TYR 68 HA 0.08 0.14 1.14 -0.75 4.56 5.17 2kh2A12 TYR 68 HB2 -0.23 -0.02 0.03 -0.04 3.06 2.79 2kh2A12 TYR 68 HB3 0.08 0.11 0.02 -0.04 2.98 3.14 2kh2A12 TYR 68 HD2 -0.07 0.01 -0.43 -0.04 7.15 6.62 2kh2A12 TYR 68 HE2 -0.02 0.03 -0.15 -0.04 6.85 6.67 2kh2A12 LEU 69 H 0.29 0.69 0.36 -0.55 8.37 9.17 2kh2A12 LEU 69 HA 0.24 0.14 0.72 -0.75 4.35 4.70 2kh2A12 LEU 69 HB2 0.24 0.02 0.22 -0.04 1.64 2.07 2kh2A12 LEU 69 HB3 0.27 -0.02 -0.01 -0.04 1.64 1.84 2kh2A12 LEU 69 HG 0.14 0.04 -0.05 -0.04 1.64 1.73 2kh2A12 LEU 69 HD13 -0.52 -0.01 -0.09 -0.04 0.93 0.26 2kh2A12 LEU 69 HD23 0.12 -0.01 -0.15 -0.04 0.89 0.81 2kh2A12 SER 70 H 0.19 0.76 0.48 -0.55 8.46 9.34 2kh2A12 SER 70 HA -0.16 0.37 1.01 -0.75 4.49 4.95 2kh2A12 SER 70 HB2 0.01 -0.02 -0.13 -0.04 3.95 3.77 2kh2A12 SER 70 HB3 -0.04 -0.06 -0.04 -0.04 3.93 3.75 2kh2A12 CYS 71 H -0.24 0.66 0.31 -0.55 8.50 8.68 2kh2A12 CYS 71 HA 0.07 0.26 1.04 -0.75 4.58 5.20 2kh2A12 CYS 71 HB2 -0.17 -0.08 0.19 -0.04 2.97 2.87 2kh2A12 CYS 71 HB3 0.18 0.01 -0.02 -0.04 2.97 3.10 2kh2A12 VAL 72 H 0.07 0.69 0.31 -0.55 8.24 8.77 2kh2A12 VAL 72 HA 0.10 0.15 0.82 -0.75 4.13 4.44 2kh2A12 VAL 72 HB -0.01 -0.02 0.03 -0.04 2.12 2.07 2kh2A12 VAL 72 HG13 -0.10 -0.01 -0.26 -0.04 0.97 0.56 2kh2A12 VAL 72 HG23 -0.02 0.01 -0.24 -0.04 0.95 0.66 2kh2A12 LEU 73 H 0.07 0.15 0.09 -0.55 8.37 8.14 2kh2A12 LEU 73 HA -0.20 0.16 0.54 -0.75 4.35 4.10 2kh2A12 LEU 73 HB2 0.02 -0.01 0.12 -0.04 1.64 1.74 2kh2A12 LEU 73 HB3 -0.06 -0.09 -0.15 -0.04 1.64 1.30 2kh2A12 LEU 73 HG 0.21 0.01 -0.16 -0.04 1.64 1.65 2kh2A12 LEU 73 HD13 0.06 0.01 -0.06 -0.04 0.93 0.90 2kh2A12 LEU 73 HD23 -0.34 0.00 -0.33 -0.04 0.89 0.18 2kh2A12 LYS 74 H -0.12 0.95 0.16 -0.55 8.42 8.85 2kh2A12 LYS 74 HA -0.04 0.11 0.91 -0.75 4.32 4.55 2kh2A12 LYS 74 HB2 -0.05 0.12 0.17 -0.04 1.87 2.07 2kh2A12 LYS 74 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.73 2kh2A12 LYS 74 HG2 -0.02 -0.01 -0.10 -0.04 1.46 1.28 2kh2A12 LYS 74 HG3 -0.03 -0.03 -0.37 -0.04 1.46 0.99 2kh2A12 LYS 74 HD2 -0.00 0.00 -0.09 -0.04 1.69 1.56 2kh2A12 LYS 74 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 2kh2A12 LYS 74 HE2 0.00 -0.02 -0.17 -0.04 2.99 2.76 2kh2A12 LYS 74 HE3 0.02 0.06 -0.09 -0.04 2.99 2.95 2kh2A12 ASP 75 H -0.04 0.20 0.03 -0.55 8.40 8.04 2kh2A12 ASP 75 HA -0.03 0.02 0.33 -0.75 4.63 4.20 2kh2A12 ASP 75 HB2 -0.02 -0.03 -0.08 -0.04 2.71 2.54 2kh2A12 ASP 75 HB3 -0.03 0.19 0.12 -0.04 2.70 2.94 2kh2A12 ASP 76 H -0.05 0.07 -0.12 -0.55 8.40 7.75 2kh2A12 ASP 76 HA -0.07 -0.01 0.21 -0.75 4.63 4.01 2kh2A12 ASP 76 HB2 -0.03 -0.03 -0.43 -0.04 2.71 2.18 2kh2A12 ASP 76 HB3 -0.03 0.07 0.12 -0.04 2.70 2.82 2kh2A12 LYS 77 H -0.10 0.12 -1.04 -0.55 8.42 6.84 2kh2A12 LYS 77 HA -0.18 0.22 0.91 -0.75 4.32 4.51 2kh2A12 LYS 77 HB2 -0.05 0.10 -0.10 -0.04 1.87 1.78 2kh2A12 LYS 77 HB3 -0.07 -0.02 0.01 -0.04 1.79 1.67 2kh2A12 LYS 77 HG2 0.01 -0.06 -0.01 -0.04 1.46 1.36 2kh2A12 LYS 77 HG3 0.01 0.07 -0.00 -0.04 1.46 1.50 2kh2A12 LYS 77 HD2 0.09 -0.08 0.03 -0.04 1.69 1.70 2kh2A12 LYS 77 HD3 -0.01 0.10 0.16 -0.04 1.68 1.89 2kh2A12 LYS 77 HE2 -0.02 0.05 -0.14 -0.04 2.99 2.84 2kh2A12 LYS 77 HE3 0.01 -0.08 -0.01 -0.04 2.99 2.87 2kh2A12 PRO 78 HA -0.75 0.09 0.47 -0.51 4.44 3.74 2kh2A12 PRO 78 HB2 -1.90 0.01 -0.03 -0.04 2.28 0.32 2kh2A12 PRO 78 HB3 -2.64 0.02 -0.06 -0.04 2.02 -0.70 2kh2A12 PRO 78 HG2 -2.09 0.05 0.01 -0.04 2.03 -0.04 2kh2A12 PRO 78 HG3 -1.25 0.02 -0.04 -0.04 2.03 0.72 2kh2A12 PRO 78 HD2 -0.65 0.10 0.17 -0.04 3.68 3.27 2kh2A12 PRO 78 HD3 -0.45 0.21 0.13 -0.04 3.65 3.50 2kh2A12 THR 79 H -0.19 0.77 0.47 -0.55 8.28 8.78 2kh2A12 THR 79 HA 0.06 0.10 0.88 -0.75 4.39 4.67 2kh2A12 THR 79 HB 0.03 0.06 0.00 -0.04 4.32 4.37 2kh2A12 THR 79 HG23 0.08 -0.02 0.14 -0.04 1.22 1.38 2kh2A12 LEU 80 H 0.14 0.06 0.27 -0.55 8.37 8.29 2kh2A12 LEU 80 HA 0.12 0.32 1.01 -0.75 4.35 5.04 2kh2A12 LEU 80 HB2 0.19 -0.05 -0.10 -0.04 1.64 1.63 2kh2A12 LEU 80 HB3 0.15 -0.00 0.00 -0.04 1.64 1.75 2kh2A12 LEU 80 HG 0.14 0.05 -0.08 -0.04 1.64 1.71 2kh2A12 LEU 80 HD13 0.32 0.05 -0.22 -0.04 0.93 1.03 2kh2A12 LEU 80 HD23 0.05 -0.00 -0.19 -0.04 0.89 0.70 2kh2A12 GLN 81 H 0.11 0.62 0.41 -0.55 8.47 9.06 2kh2A12 GLN 81 HA 0.09 0.13 0.65 -0.75 4.36 4.48 2kh2A12 GLN 81 HB2 0.04 -0.01 0.09 -0.04 2.15 2.23 2kh2A12 GLN 81 HB3 0.04 0.08 -0.16 -0.04 2.02 1.94 2kh2A12 GLN 81 HG2 0.02 0.05 -0.18 -0.04 2.40 2.25 2kh2A12 GLN 81 HG3 0.04 -0.05 -0.27 -0.04 2.39 2.06 2kh2A12 GLN 81 HE21 -0.03 -0.04 -0.19 -0.04 6.97 6.66 2kh2A12 GLN 81 HE22 -0.03 -0.01 -0.12 -0.04 7.69 7.49 2kh2A12 LEU 82 H 0.10 0.23 0.16 -0.55 8.37 8.31 2kh2A12 LEU 82 HA 0.17 0.24 0.86 -0.75 4.35 4.87 2kh2A12 LEU 82 HB2 0.19 0.11 0.15 -0.04 1.64 2.04 2kh2A12 LEU 82 HB3 0.25 0.01 -0.05 -0.04 1.64 1.82 2kh2A12 LEU 82 HG 0.12 -0.02 -0.23 -0.04 1.64 1.46 2kh2A12 LEU 82 HD13 0.12 0.02 -0.27 -0.04 0.93 0.75 2kh2A12 LEU 82 HD23 0.11 0.00 -0.30 -0.04 0.89 0.66 2kh2A12 GLU 83 H 0.23 0.77 0.34 -0.55 8.60 9.40 2kh2A12 GLU 83 HA 0.04 0.14 0.92 -0.75 4.29 4.63 2kh2A12 GLU 83 HB2 0.41 0.08 0.04 -0.04 2.09 2.58 2kh2A12 GLU 83 HB3 0.27 0.00 -0.15 -0.04 1.99 2.07 2kh2A12 GLU 83 HG2 0.03 0.02 -0.04 -0.04 2.34 2.32 2kh2A12 GLU 83 HG3 0.03 -0.01 -0.18 -0.04 2.34 2.14 2kh2A12 SER 84 H -0.02 0.16 0.14 -0.55 8.46 8.19 2kh2A12 SER 84 HA 0.08 0.21 0.76 -0.75 4.49 4.79 2kh2A12 SER 84 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.04 2kh2A12 SER 84 HB3 0.11 0.03 0.04 -0.04 3.93 4.08 2kh2A12 VAL 85 H -0.07 0.68 0.31 -0.55 8.24 8.61 2kh2A12 VAL 85 HA -0.20 0.13 0.87 -0.75 4.13 4.18 2kh2A12 VAL 85 HB -1.43 -0.05 0.02 -0.04 2.12 0.63 2kh2A12 VAL 85 HG13 -0.74 -0.01 -0.18 -0.04 0.97 0.01 2kh2A12 VAL 85 HG23 -0.70 0.05 -0.09 -0.04 0.95 0.17 2kh2A12 ASP 86 H -0.08 0.10 0.10 -0.55 8.40 7.98 2kh2A12 ASP 86 HA 0.03 0.13 0.47 -0.75 4.63 4.50 2kh2A12 ASP 86 HB2 0.09 0.06 0.15 -0.04 2.71 2.97 2kh2A12 ASP 86 HB3 0.23 -0.03 0.14 -0.04 2.70 3.00 2kh2A12 PRO 87 HA 0.07 0.16 0.36 -0.51 4.44 4.52 2kh2A12 PRO 87 HB2 0.04 0.05 0.01 -0.04 2.28 2.33 2kh2A12 PRO 87 HB3 0.04 0.03 0.12 -0.04 2.02 2.16 2kh2A12 PRO 87 HG2 0.03 -0.01 0.07 -0.04 2.03 2.07 2kh2A12 PRO 87 HG3 0.03 0.05 0.08 -0.04 2.03 2.14 2kh2A12 PRO 87 HD2 0.03 0.00 0.25 -0.04 3.68 3.93 2kh2A12 PRO 87 HD3 0.03 0.30 0.28 -0.04 3.65 4.22 2kh2A12 LYS 88 H 0.05 -0.02 -0.37 -0.55 8.42 7.53 2kh2A12 LYS 88 HA 0.03 0.28 0.83 -0.75 4.32 4.71 2kh2A12 LYS 88 HB2 0.01 0.03 0.08 -0.04 1.87 1.96 2kh2A12 LYS 88 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.75 2kh2A12 LYS 88 HG2 0.03 -0.11 -0.03 -0.04 1.46 1.31 2kh2A12 LYS 88 HG3 0.01 0.04 -0.26 -0.04 1.46 1.21 2kh2A12 LYS 88 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 2kh2A12 LYS 88 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 2kh2A12 LYS 88 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2kh2A12 LYS 88 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 2kh2A12 ASN 89 H 0.09 0.09 -0.23 -0.55 8.53 7.92 2kh2A12 ASN 89 HA -0.06 0.23 0.83 -0.75 4.76 5.00 2kh2A12 ASN 89 HB2 0.07 -0.09 0.06 -0.04 2.88 2.88 2kh2A12 ASN 89 HB3 -0.16 -0.01 0.10 -0.04 2.79 2.68 2kh2A12 ASN 89 HD21 0.03 -0.08 -0.06 -0.04 7.03 6.88 2kh2A12 ASN 89 HD22 0.00 0.02 -0.06 -0.04 7.74 7.65 2kh2A12 TYR 90 H 0.10 0.20 -0.29 -0.55 8.29 7.75 2kh2A12 TYR 90 HA -0.12 0.03 0.63 -0.75 4.56 4.34 2kh2A12 TYR 90 HB2 -0.16 0.18 -0.10 -0.04 3.06 2.93 2kh2A12 TYR 90 HB3 -0.41 -0.02 -0.10 -0.04 2.98 2.41 2kh2A12 TYR 90 HD2 -0.39 0.01 -0.14 -0.04 7.15 6.59 2kh2A12 TYR 90 HE2 -0.26 -0.08 -0.02 -0.04 6.85 6.45 2kh2A12 PRO 91 HA -0.01 0.02 0.27 -0.51 4.44 4.22 2kh2A12 PRO 91 HB2 0.09 0.06 -0.05 -0.04 2.28 2.34 2kh2A12 PRO 91 HB3 0.24 0.01 0.00 -0.04 2.02 2.23 2kh2A12 PRO 91 HG2 0.07 0.02 -0.15 -0.04 2.03 1.93 2kh2A12 PRO 91 HG3 0.14 0.02 -0.06 -0.04 2.03 2.09 2kh2A12 PRO 91 HD2 0.08 0.10 0.17 -0.04 3.68 3.99 2kh2A12 PRO 91 HD3 0.17 0.11 0.14 -0.04 3.65 4.03 2kh2A12 LYS 92 H -0.06 0.21 0.06 -0.55 8.42 8.08 2kh2A12 LYS 92 HA -0.06 0.18 0.59 -0.75 4.32 4.28 2kh2A12 LYS 92 HB2 -0.12 -0.13 0.01 -0.04 1.87 1.59 2kh2A12 LYS 92 HB3 -0.22 0.24 -0.13 -0.04 1.79 1.63 2kh2A12 LYS 92 HG2 -0.45 -0.08 -0.13 -0.04 1.46 0.76 2kh2A12 LYS 92 HG3 -0.15 -0.06 -0.54 -0.04 1.46 0.66 2kh2A12 LYS 92 HD2 -0.18 0.02 -0.06 -0.04 1.69 1.43 2kh2A12 LYS 92 HD3 -0.43 0.12 -0.03 -0.04 1.68 1.30 2kh2A12 LYS 92 HE2 -0.65 -0.05 -0.01 -0.04 2.99 2.24 2kh2A12 LYS 92 HE3 -0.14 -0.07 0.07 -0.04 2.99 2.82 2kh2A12 LYS 93 H -0.03 0.15 0.07 -0.55 8.42 8.06 2kh2A12 LYS 93 HA 0.04 0.19 0.45 -0.75 4.32 4.24 2kh2A12 LYS 93 HB2 0.01 0.04 0.09 -0.04 1.87 1.97 2kh2A12 LYS 93 HB3 0.00 -0.06 0.13 -0.04 1.79 1.81 2kh2A12 LYS 93 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 2kh2A12 LYS 93 HG3 0.03 -0.07 -0.15 -0.04 1.46 1.24 2kh2A12 LYS 93 HD2 0.07 0.08 0.23 -0.04 1.69 2.03 2kh2A12 LYS 93 HD3 0.05 0.07 0.09 -0.04 1.68 1.85 2kh2A12 LYS 93 HE2 0.06 -0.17 -0.10 -0.04 2.99 2.74 2kh2A12 LYS 93 HE3 0.08 0.16 -0.06 -0.04 2.99 3.14 2kh2A12 LYS 94 H -0.02 0.08 -0.09 -0.55 8.42 7.83 2kh2A12 LYS 94 HA 0.02 0.18 0.96 -0.75 4.32 4.73 2kh2A12 LYS 94 HB2 -0.00 -0.03 0.04 -0.04 1.87 1.85 2kh2A12 LYS 94 HB3 -0.02 -0.03 0.17 -0.04 1.79 1.87 2kh2A12 LYS 94 HG2 0.00 -0.04 0.00 -0.04 1.46 1.38 2kh2A12 LYS 94 HG3 0.00 0.03 -0.13 -0.04 1.46 1.32 2kh2A12 LYS 94 HD2 0.02 0.06 0.15 -0.04 1.69 1.88 2kh2A12 LYS 94 HD3 0.02 -0.07 0.05 -0.04 1.68 1.64 2kh2A12 LYS 94 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.91 2kh2A12 LYS 94 HE3 0.02 0.21 0.08 -0.04 2.99 3.25 2kh2A12 MET 95 H 0.04 0.24 -0.05 -0.55 8.47 8.16 2kh2A12 MET 95 HA 0.00 0.09 0.57 -0.75 4.52 4.43 2kh2A12 MET 95 HB2 0.11 0.05 -0.10 -0.04 2.15 2.17 2kh2A12 MET 95 HB3 0.13 -0.06 0.02 -0.04 2.03 2.08 2kh2A12 MET 95 HG2 0.00 0.10 -0.26 -0.04 2.63 2.43 2kh2A12 MET 95 HG3 0.08 0.05 -0.07 -0.04 2.56 2.57 2kh2A12 MET 95 HE3 -0.24 0.01 -0.04 -0.04 2.10 1.79 2kh2A12 GLU 96 H 0.23 0.11 0.10 -0.55 8.60 8.49 2kh2A12 GLU 96 HA 0.06 0.11 0.43 -0.75 4.29 4.14 2kh2A12 GLU 96 HB2 0.49 0.02 0.10 -0.04 2.09 2.65 2kh2A12 GLU 96 HB3 0.05 -0.10 0.05 -0.04 1.99 1.96 2kh2A12 GLU 96 HG2 0.19 0.03 0.03 -0.04 2.34 2.55 2kh2A12 GLU 96 HG3 0.08 0.04 0.06 -0.04 2.34 2.48 2kh2A12 LYS 97 H -0.02 0.19 0.18 -0.55 8.42 8.21 2kh2A12 LYS 97 HA -0.05 0.15 0.36 -0.75 4.32 4.03 2kh2A12 LYS 97 HB2 -0.07 0.02 0.16 -0.04 1.87 1.93 2kh2A12 LYS 97 HB3 -0.15 0.03 -0.02 -0.04 1.79 1.61 2kh2A12 LYS 97 HG2 -0.10 -0.06 -0.02 -0.04 1.46 1.24 2kh2A12 LYS 97 HG3 -0.05 0.03 0.02 -0.04 1.46 1.42 2kh2A12 LYS 97 HD2 -0.09 -0.03 -0.02 -0.04 1.69 1.51 2kh2A12 LYS 97 HD3 -0.16 0.03 -0.17 -0.04 1.68 1.34 2kh2A12 LYS 97 HE2 -0.06 -0.06 -0.07 -0.04 2.99 2.75 2kh2A12 LYS 97 HE3 -0.05 -0.05 -0.02 -0.04 2.99 2.83 2kh2A12 ARG 98 H -0.16 0.03 -0.35 -0.55 8.46 7.43 2kh2A12 ARG 98 HA -0.34 0.14 0.57 -0.75 4.34 3.95 2kh2A12 ARG 98 HB2 -0.38 0.16 0.16 -0.04 1.90 1.80 2kh2A12 ARG 98 HB3 -0.29 -0.02 0.10 -0.04 1.80 1.56 2kh2A12 ARG 98 HG2 -0.42 -0.12 -0.08 -0.04 1.67 1.01 2kh2A12 ARG 98 HG3 -1.24 0.03 -0.23 -0.04 1.67 0.19 2kh2A12 ARG 98 HD2 -0.28 0.04 -0.04 -0.04 3.22 2.90 2kh2A12 ARG 98 HD3 -0.19 -0.03 -0.01 -0.04 3.22 2.95 2kh2A12 PHE 99 H -0.04 0.45 -0.47 -0.55 8.34 7.72 2kh2A12 PHE 99 HA -0.03 0.35 0.89 -0.75 4.62 5.07 2kh2A12 PHE 99 HB2 0.03 0.06 0.00 -0.04 3.15 3.20 2kh2A12 PHE 99 HB3 0.11 -0.04 0.12 -0.04 3.06 3.21 2kh2A12 PHE 99 HD2 0.09 0.08 -0.11 -0.04 7.28 7.30 2kh2A12 PHE 99 HE2 0.00 0.01 -0.15 -0.04 7.38 7.20 2kh2A12 PHE 99 HZ -0.10 -0.01 -0.14 -0.04 7.32 7.02 2kh2A12 VAL 100 H -0.11 0.17 -0.28 -0.55 8.24 7.47 2kh2A12 VAL 100 HA 0.12 0.23 0.82 -0.75 4.13 4.54 2kh2A12 VAL 100 HB -0.04 -0.03 0.14 -0.04 2.12 2.15 2kh2A12 VAL 100 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.76 2kh2A12 VAL 100 HG23 0.06 0.06 -0.25 -0.04 0.95 0.78 2kh2A12 PHE 101 H 0.29 0.91 0.45 -0.55 8.34 9.44 2kh2A12 PHE 101 HA 0.12 0.12 1.04 -0.75 4.62 5.14 2kh2A12 PHE 101 HB2 0.18 0.04 -0.00 -0.04 3.15 3.33 2kh2A12 PHE 101 HB3 0.29 -0.04 -0.11 -0.04 3.06 3.16 2kh2A12 PHE 101 HD2 0.12 0.05 -0.19 -0.04 7.28 7.23 2kh2A12 PHE 101 HE2 0.09 0.06 -0.07 -0.04 7.38 7.42 2kh2A12 PHE 101 HZ 0.04 -0.07 -0.28 -0.04 7.32 6.97 2kh2A12 ASN 102 H 0.27 0.92 0.23 -0.55 8.53 9.40 2kh2A12 ASN 102 HA 0.14 0.21 0.88 -0.75 4.76 5.24 2kh2A12 ASN 102 HB2 0.12 0.01 -0.08 -0.04 2.88 2.89 2kh2A12 ASN 102 HB3 0.12 -0.07 -0.01 -0.04 2.79 2.79 2kh2A12 ASN 102 HD21 0.05 0.01 -0.08 -0.04 7.03 6.98 2kh2A12 ASN 102 HD22 0.06 -0.02 -0.12 -0.04 7.74 7.62 2kh2A12 LYS 103 H 0.11 0.78 0.25 -0.55 8.42 9.00 2kh2A12 LYS 103 HA -0.27 0.19 0.67 -0.75 4.32 4.15 2kh2A12 LYS 103 HB2 -0.01 0.02 0.05 -0.04 1.87 1.90 2kh2A12 LYS 103 HB3 -0.02 -0.08 0.23 -0.04 1.79 1.87 2kh2A12 LYS 103 HG2 -0.20 -0.03 -0.28 -0.04 1.46 0.91 2kh2A12 LYS 103 HG3 -0.75 0.02 -0.16 -0.04 1.46 0.52 2kh2A12 LYS 103 HD2 -0.15 -0.02 -0.17 -0.04 1.69 1.31 2kh2A12 LYS 103 HD3 0.03 0.01 -0.13 -0.04 1.68 1.55 2kh2A12 LYS 103 HE2 0.04 0.01 -0.12 -0.04 2.99 2.89 2kh2A12 LYS 103 HE3 0.03 -0.02 -0.07 -0.04 2.99 2.88 2kh2A12 ILE 104 H -0.11 0.75 0.49 -0.55 8.25 8.84 2kh2A12 ILE 104 HA -0.01 0.19 0.76 -0.75 4.18 4.36 2kh2A12 ILE 104 HB -0.06 -0.15 0.20 -0.04 1.89 1.84 2kh2A12 ILE 104 HG12 0.07 0.01 -0.04 -0.04 1.49 1.49 2kh2A12 ILE 104 HG13 0.08 0.22 0.10 -0.04 1.21 1.57 2kh2A12 ILE 104 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2kh2A12 ILE 104 HD13 0.17 -0.03 -0.05 -0.04 0.88 0.93 2kh2A12 GLU 105 H -0.02 0.66 0.13 -0.55 8.60 8.82 2kh2A12 GLU 105 HA -0.06 0.15 0.92 -0.75 4.29 4.54 2kh2A12 GLU 105 HB2 -0.01 0.00 0.03 -0.04 2.09 2.08 2kh2A12 GLU 105 HB3 -0.02 0.05 -0.09 -0.04 1.99 1.89 2kh2A12 GLU 105 HG2 -0.04 0.00 -0.24 -0.04 2.34 2.01 2kh2A12 GLU 105 HG3 -0.07 -0.06 -0.85 -0.04 2.34 1.32 2kh2A12 ILE 106 H -0.05 0.22 0.01 -0.55 8.25 7.87 2kh2A12 ILE 106 HA -0.02 0.10 0.54 -0.75 4.18 4.04 2kh2A12 ILE 106 HB -0.04 0.01 0.01 -0.04 1.89 1.83 2kh2A12 ILE 106 HG12 -0.07 0.13 0.13 -0.04 1.49 1.64 2kh2A12 ILE 106 HG13 -0.05 -0.29 0.18 -0.04 1.21 1.00 2kh2A12 ILE 106 HG23 -0.05 -0.00 0.00 -0.04 0.93 0.84 2kh2A12 ILE 106 HD13 -0.07 -0.01 -0.00 -0.04 0.88 0.76 2kh2A12 ASN 107 H -0.04 0.09 -0.06 -0.55 8.53 7.98 2kh2A12 ASN 107 HA -0.01 0.25 0.61 -0.75 4.76 4.85 2kh2A12 ASN 107 HB2 -0.01 0.05 0.07 -0.04 2.88 2.94 2kh2A12 ASN 107 HB3 -0.02 0.13 -0.11 -0.04 2.79 2.75 2kh2A12 ASN 107 HD21 -0.02 0.08 0.01 -0.04 7.03 7.06 2kh2A12 ASN 107 HD22 -0.02 0.01 0.03 -0.04 7.74 7.71 2kh2A12 ASN 108 H -0.03 0.06 0.18 -0.55 8.53 8.20 2kh2A12 ASN 108 HA -0.01 0.28 0.91 -0.75 4.76 5.19 2kh2A12 ASN 108 HB2 -0.01 0.02 0.11 -0.04 2.88 2.96 2kh2A12 ASN 108 HB3 -0.01 0.03 -0.00 -0.04 2.79 2.77 2kh2A12 ASN 108 HD21 -0.02 0.02 -0.18 -0.04 7.03 6.80 2kh2A12 ASN 108 HD22 -0.02 -0.01 -0.08 -0.04 7.74 7.59 2kh2A12 LYS 109 H -0.04 -0.12 0.13 -0.55 8.42 7.84 2kh2A12 LYS 109 HA -0.04 0.31 0.99 -0.75 4.32 4.82 2kh2A12 LYS 109 HB2 -0.07 -0.10 0.11 -0.04 1.87 1.77 2kh2A12 LYS 109 HB3 -0.08 0.04 0.02 -0.04 1.79 1.73 2kh2A12 LYS 109 HG2 -0.04 -0.10 -0.09 -0.04 1.46 1.18 2kh2A12 LYS 109 HG3 -0.06 -0.01 -0.04 -0.04 1.46 1.31 2kh2A12 LYS 109 HD2 -0.03 0.16 -0.06 -0.04 1.69 1.71 2kh2A12 LYS 109 HD3 -0.03 -0.01 -0.12 -0.04 1.68 1.47 2kh2A12 LYS 109 HE2 -0.07 0.01 -0.21 -0.04 2.99 2.68 2kh2A12 LYS 109 HE3 -0.03 0.04 -0.31 -0.04 2.99 2.65 2kh2A12 LEU 110 H -0.06 0.66 0.31 -0.55 8.37 8.73 2kh2A12 LEU 110 HA -0.12 0.27 1.12 -0.75 4.35 4.87 2kh2A12 LEU 110 HB2 -0.36 0.03 -0.14 -0.04 1.64 1.13 2kh2A12 LEU 110 HB3 -0.14 0.02 -0.13 -0.04 1.64 1.35 2kh2A12 LEU 110 HG -0.06 0.09 -0.08 -0.04 1.64 1.55 2kh2A12 LEU 110 HD13 -0.18 -0.00 -0.34 -0.04 0.93 0.36 2kh2A12 LEU 110 HD23 -0.08 -0.02 -0.17 -0.04 0.89 0.58 2kh2A12 GLU 111 H -0.17 0.61 0.36 -0.55 8.60 8.85 2kh2A12 GLU 111 HA 0.01 0.27 1.04 -0.75 4.29 4.85 2kh2A12 GLU 111 HB2 -0.12 -0.04 0.08 -0.04 2.09 1.96 2kh2A12 GLU 111 HB3 -0.14 0.05 -0.01 -0.04 1.99 1.84 2kh2A12 GLU 111 HG2 -0.18 0.05 -0.34 -0.04 2.34 1.83 2kh2A12 GLU 111 HG3 -0.16 -0.04 -0.23 -0.04 2.34 1.87 2kh2A12 PHE 112 H 0.32 0.29 0.15 -0.55 8.34 8.55 2kh2A12 PHE 112 HA 0.14 0.23 0.90 -0.75 4.62 5.14 2kh2A12 PHE 112 HB2 -0.00 -0.03 0.17 -0.04 3.15 3.24 2kh2A12 PHE 112 HB3 -0.02 0.04 -0.05 -0.04 3.06 2.99 2kh2A12 PHE 112 HD2 -0.04 0.01 -0.17 -0.04 7.28 7.04 2kh2A12 PHE 112 HE2 -0.13 0.03 -0.19 -0.04 7.38 7.05 2kh2A12 PHE 112 HZ -0.15 0.02 -0.19 -0.04 7.32 6.96 2kh2A12 GLU 113 H 0.28 0.65 0.20 -0.55 8.60 9.18 2kh2A12 GLU 113 HA 0.32 0.22 0.78 -0.75 4.29 4.86 2kh2A12 GLU 113 HB2 0.42 -0.06 -0.00 -0.04 2.09 2.41 2kh2A12 GLU 113 HB3 0.20 0.02 0.09 -0.04 1.99 2.26 2kh2A12 GLU 113 HG2 0.08 0.26 -0.01 -0.04 2.34 2.64 2kh2A12 GLU 113 HG3 -0.16 -0.07 -0.05 -0.04 2.34 2.02 2kh2A12 SER 114 H 0.18 0.76 0.35 -0.55 8.46 9.21 2kh2A12 SER 114 HA -0.03 0.14 0.80 -0.75 4.49 4.64 2kh2A12 SER 114 HB2 0.18 0.03 0.03 -0.04 3.95 4.15 2kh2A12 SER 114 HB3 0.17 0.20 0.18 -0.04 3.93 4.45 2kh2A12 ALA 115 H -0.14 0.60 0.31 -0.55 8.40 8.62 2kh2A12 ALA 115 HA -0.02 0.05 0.44 -0.75 4.34 4.05 2kh2A12 ALA 115 HB3 -0.06 0.03 0.03 -0.04 1.41 1.37 2kh2A12 GLN 116 H -0.26 0.15 -0.06 -0.55 8.47 7.76 2kh2A12 GLN 116 HA -0.37 0.03 0.41 -0.75 4.36 3.68 2kh2A12 GLN 116 HB2 -0.43 0.05 0.00 -0.04 2.15 1.73 2kh2A12 GLN 116 HB3 -0.67 -0.04 -0.00 -0.04 2.02 1.27 2kh2A12 GLN 116 HG2 -0.81 0.17 -0.04 -0.04 2.40 1.67 2kh2A12 GLN 116 HG3 -1.48 -0.00 -0.15 -0.04 2.39 0.72 2kh2A12 GLN 116 HE21 -0.30 0.04 0.04 -0.04 6.97 6.71 2kh2A12 GLN 116 HE22 -0.22 -0.07 0.01 -0.04 7.69 7.37 2kh2A12 PHE 117 H -0.16 -0.00 -0.47 -0.55 8.34 7.16 2kh2A12 PHE 117 HA -0.10 0.23 0.82 -0.75 4.62 4.81 2kh2A12 PHE 117 HB2 -0.22 -0.07 0.05 -0.04 3.15 2.87 2kh2A12 PHE 117 HB3 -0.55 0.06 -0.05 -0.04 3.06 2.48 2kh2A12 PHE 117 HD2 -0.25 0.03 -0.13 -0.04 7.28 6.90 2kh2A12 PHE 117 HE2 -0.20 -0.02 -0.35 -0.04 7.38 6.77 2kh2A12 PHE 117 HZ -0.19 -0.13 -0.28 -0.04 7.32 6.68 2kh2A12 PRO 118 HA 0.08 0.09 0.45 -0.51 4.44 4.55 2kh2A12 PRO 118 HB2 0.09 -0.00 -0.02 -0.04 2.28 2.30 2kh2A12 PRO 118 HB3 0.06 -0.01 0.07 -0.04 2.02 2.10 2kh2A12 PRO 118 HG2 0.04 -0.00 0.03 -0.04 2.03 2.06 2kh2A12 PRO 118 HG3 0.02 0.11 0.00 -0.04 2.03 2.12 2kh2A12 PRO 118 HD2 0.10 0.05 0.13 -0.04 3.68 3.93 2kh2A12 PRO 118 HD3 -0.01 0.31 -0.22 -0.04 3.65 3.69 2kh2A12 ASN 119 H -0.01 0.14 0.16 -0.55 8.53 8.26 2kh2A12 ASN 119 HA -0.22 -0.03 0.31 -0.75 4.76 4.07 2kh2A12 ASN 119 HB2 0.03 -0.06 -0.17 -0.04 2.88 2.64 2kh2A12 ASN 119 HB3 0.03 0.20 0.24 -0.04 2.79 3.22 2kh2A12 ASN 119 HD21 -0.04 -0.02 0.08 -0.04 7.03 7.01 2kh2A12 ASN 119 HD22 -0.05 0.03 0.06 -0.04 7.74 7.73 2kh2A12 TRP 120 H 0.09 0.25 -0.38 -0.55 7.97 7.38 2kh2A12 TRP 120 HA -0.24 0.23 0.96 -0.75 4.62 4.83 2kh2A12 TRP 120 HB2 0.04 0.28 0.08 -0.04 3.23 3.58 2kh2A12 TRP 120 HB3 0.01 -0.06 -0.16 -0.04 3.23 2.99 2kh2A12 TRP 120 HD1 -0.02 0.32 -0.36 -0.04 7.22 7.12 2kh2A12 TRP 120 HE1 -0.04 -0.01 -0.08 -0.04 10.20 10.03 2kh2A12 TRP 120 HE3 0.01 -0.05 -0.53 -0.04 7.59 6.97 2kh2A12 TRP 120 HZ2 -0.07 -0.00 -0.01 -0.04 7.44 7.31 2kh2A12 TRP 120 HZ3 -0.00 0.23 -0.00 -0.04 7.13 7.31 2kh2A12 TRP 120 HH2 -0.06 -0.01 0.02 -0.04 7.19 7.10 2kh2A12 TYR 121 H 0.00 0.67 0.33 -0.55 8.29 8.74 2kh2A12 TYR 121 HA 0.26 0.29 1.09 -0.75 4.56 5.44 2kh2A12 TYR 121 HB2 0.09 0.02 -0.11 -0.04 3.06 3.02 2kh2A12 TYR 121 HB3 0.15 -0.02 -0.11 -0.04 2.98 2.96 2kh2A12 TYR 121 HD2 0.04 -0.01 -0.21 -0.04 7.15 6.92 2kh2A12 TYR 121 HE2 -0.01 -0.03 -0.10 -0.04 6.85 6.67 2kh2A12 ILE 122 H 0.38 0.49 0.29 -0.55 8.25 8.86 2kh2A12 ILE 122 HA 0.18 0.07 0.63 -0.75 4.18 4.30 2kh2A12 ILE 122 HB 0.22 -0.05 0.16 -0.04 1.89 2.17 2kh2A12 ILE 122 HG12 0.11 -0.02 -0.06 -0.04 1.49 1.48 2kh2A12 ILE 122 HG13 0.22 0.13 0.07 -0.04 1.21 1.60 2kh2A12 ILE 122 HG23 -0.10 -0.00 -0.16 -0.04 0.93 0.62 2kh2A12 ILE 122 HD13 -0.66 -0.01 -0.07 -0.04 0.88 0.10 2kh2A12 SER 123 H -0.06 0.76 0.51 -0.55 8.46 9.13 2kh2A12 SER 123 HA -0.05 0.53 1.16 -0.75 4.49 5.38 2kh2A12 SER 123 HB2 -0.43 -0.06 -0.10 -0.04 3.95 3.32 2kh2A12 SER 123 HB3 -0.12 -0.07 -0.07 -0.04 3.93 3.63 2kh2A12 THR 124 H -0.16 0.46 0.35 -0.55 8.28 8.39 2kh2A12 THR 124 HA -0.23 0.23 0.94 -0.75 4.39 4.58 2kh2A12 THR 124 HB -0.00 0.12 0.00 -0.04 4.32 4.40 2kh2A12 THR 124 HG23 0.17 0.01 -0.20 -0.04 1.22 1.15 2kh2A12 SER 125 H 0.04 0.27 0.14 -0.55 8.46 8.37 2kh2A12 SER 125 HA 0.09 0.05 0.70 -0.75 4.49 4.58 2kh2A12 SER 125 HB2 0.14 0.13 0.10 -0.04 3.95 4.28 2kh2A12 SER 125 HB3 0.12 -0.14 0.13 -0.04 3.93 3.99 2kh2A12 GLN 126 H 0.05 0.10 0.14 -0.55 8.47 8.22 2kh2A12 GLN 126 HA 0.02 0.09 0.48 -0.75 4.36 4.20 2kh2A12 GLN 126 HB2 0.03 -0.06 0.07 -0.04 2.15 2.16 2kh2A12 GLN 126 HB3 0.03 0.01 0.04 -0.04 2.02 2.06 2kh2A12 GLN 126 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 2kh2A12 GLN 126 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 2kh2A12 GLN 126 HE21 -0.02 0.78 0.15 -0.04 6.97 7.85 2kh2A12 GLN 126 HE22 -0.04 -0.15 -0.08 -0.04 7.69 7.39 2kh2A12 ALA 127 H 0.06 -0.07 -0.11 -0.55 8.40 7.73 2kh2A12 ALA 127 HA 0.05 0.03 0.41 -0.75 4.34 4.07 2kh2A12 ALA 127 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 2kh2A12 GLU 128 H 0.06 0.07 0.18 -0.55 8.60 8.35 2kh2A12 GLU 128 HA 0.09 0.09 0.57 -0.75 4.29 4.28 2kh2A12 GLU 128 HB2 0.10 0.04 0.16 -0.04 2.09 2.35 2kh2A12 GLU 128 HB3 0.06 0.00 0.14 -0.04 1.99 2.14 2kh2A12 GLU 128 HG2 0.07 0.02 0.03 -0.04 2.34 2.42 2kh2A12 GLU 128 HG3 0.07 0.06 -0.09 -0.04 2.34 2.34 2kh2A12 ASN 129 H 0.06 0.17 0.31 -0.55 8.53 8.51 2kh2A12 ASN 129 HA 0.04 0.00 0.21 -0.75 4.76 4.26 2kh2A12 ASN 129 HB2 0.04 -0.09 -0.18 -0.04 2.88 2.61 2kh2A12 ASN 129 HB3 0.04 0.18 0.20 -0.04 2.79 3.16 2kh2A12 ASN 129 HD21 0.03 0.01 0.02 -0.04 7.03 7.05 2kh2A12 ASN 129 HD22 0.02 -0.01 0.00 -0.04 7.74 7.71 2kh2A12 MET 130 H 0.05 0.30 0.04 -0.55 8.47 8.31 2kh2A12 MET 130 HA 0.07 0.20 0.87 -0.75 4.52 4.90 2kh2A12 MET 130 HB2 0.08 0.14 0.09 -0.04 2.15 2.42 2kh2A12 MET 130 HB3 0.14 0.03 0.06 -0.04 2.03 2.22 2kh2A12 MET 130 HG2 0.06 0.06 -0.44 -0.04 2.63 2.28 2kh2A12 MET 130 HG3 0.09 -0.18 -0.07 -0.04 2.56 2.36 2kh2A12 MET 130 HE3 0.10 -0.01 0.02 -0.04 2.10 2.17 2kh2A12 PRO 131 HA 0.08 0.10 0.72 -0.51 4.44 4.83 2kh2A12 PRO 131 HB2 0.16 0.06 0.00 -0.04 2.28 2.46 2kh2A12 PRO 131 HB3 0.09 0.05 0.19 -0.04 2.02 2.31 2kh2A12 PRO 131 HG2 0.08 0.03 0.08 -0.04 2.03 2.18 2kh2A12 PRO 131 HG3 0.07 0.04 0.08 -0.04 2.03 2.17 2kh2A12 PRO 131 HD2 0.13 0.06 0.20 -0.04 3.68 4.03 2kh2A12 PRO 131 HD3 0.08 0.22 0.30 -0.04 3.65 4.20 2kh2A12 VAL 132 H 0.09 0.42 0.30 -0.55 8.24 8.50 2kh2A12 VAL 132 HA -0.05 0.18 0.87 -0.75 4.13 4.38 2kh2A12 VAL 132 HB 0.02 -0.04 0.02 -0.04 2.12 2.08 2kh2A12 VAL 132 HG13 -0.09 0.02 -0.09 -0.04 0.97 0.76 2kh2A12 VAL 132 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.68 2kh2A12 PHE 133 H -0.40 0.59 0.35 -0.55 8.34 8.33 2kh2A12 PHE 133 HA 0.09 0.14 0.80 -0.75 4.62 4.89 2kh2A12 PHE 133 HB2 0.10 -0.03 0.18 -0.04 3.15 3.35 2kh2A12 PHE 133 HB3 0.07 0.08 -0.12 -0.04 3.06 3.05 2kh2A12 PHE 133 HD2 0.09 0.11 -0.38 -0.04 7.28 7.06 2kh2A12 PHE 133 HE2 0.05 -0.05 -0.12 -0.04 7.38 7.21 2kh2A12 PHE 133 HZ 0.04 -0.10 -0.17 -0.04 7.32 7.04 2kh2A12 LEU 134 H 0.38 0.12 0.24 -0.55 8.37 8.56 2kh2A12 LEU 134 HA 0.28 0.17 0.85 -0.75 4.35 4.89 2kh2A12 LEU 134 HB2 0.24 -0.08 -0.13 -0.04 1.64 1.64 2kh2A12 LEU 134 HB3 0.29 0.13 -0.01 -0.04 1.64 2.01 2kh2A12 LEU 134 HG 0.65 0.05 -0.32 -0.04 1.64 1.99 2kh2A12 LEU 134 HD13 0.33 0.03 -0.37 -0.04 0.93 0.87 2kh2A12 LEU 134 HD23 0.08 0.01 -0.28 -0.04 0.89 0.65 2kh2A12 GLY 135 H 0.28 0.81 0.33 -0.55 8.43 9.31 2kh2A12 GLY 135 HA2 0.15 0.22 0.97 -0.51 4.01 4.84 2kh2A12 GLY 135 HA3 0.15 -0.04 0.25 -0.51 4.01 3.86 2kh2A12 GLY 136 H -0.60 0.16 0.13 -0.55 8.43 7.57 2kh2A12 GLY 136 HA2 -0.68 0.35 1.05 -0.51 4.01 4.22 2kh2A12 GLY 136 HA3 -1.53 0.07 0.34 -0.51 4.01 2.37 2kh2A12 THR 137 H -0.15 0.05 -0.17 -0.55 8.28 7.45 2kh2A12 THR 137 HA -0.09 0.29 0.91 -0.75 4.39 4.75 2kh2A12 THR 137 HB -0.03 -0.11 0.19 -0.04 4.32 4.33 2kh2A12 THR 137 HG23 -0.06 0.04 -0.02 -0.04 1.22 1.15 2kh2A12 LYS 138 H 0.04 0.29 -0.12 -0.55 8.42 8.07 2kh2A12 LYS 138 HA -0.05 0.01 0.50 -0.75 4.32 4.03 2kh2A12 LYS 138 HB2 -0.05 0.04 -0.02 -0.04 1.87 1.79 2kh2A12 LYS 138 HB3 0.00 0.06 0.05 -0.04 1.79 1.86 2kh2A12 LYS 138 HG2 -0.12 0.06 -0.24 -0.04 1.46 1.11 2kh2A12 LYS 138 HG3 -0.25 -0.09 -0.01 -0.04 1.46 1.07 2kh2A12 LYS 138 HD2 -0.59 -0.00 -0.08 -0.04 1.69 0.98 2kh2A12 LYS 138 HD3 -0.16 0.04 -0.07 -0.04 1.68 1.45 2kh2A12 LYS 138 HE2 -0.12 0.03 -0.08 -0.04 2.99 2.78 2kh2A12 LYS 138 HE3 -0.20 -0.05 -0.07 -0.04 2.99 2.63 2kh2A12 GLY 139 H -0.08 0.10 0.15 -0.55 8.43 8.06 2kh2A12 GLY 139 HA2 -0.06 0.01 0.33 -0.51 4.01 3.79 2kh2A12 GLY 139 HA3 -0.05 0.13 0.58 -0.51 4.01 4.17 2kh2A12 GLY 140 H -0.04 0.07 -0.21 -0.55 8.43 7.71 2kh2A12 GLY 140 HA2 -0.02 0.20 0.66 -0.51 4.01 4.34 2kh2A12 GLY 140 HA3 -0.02 -0.07 0.31 -0.51 4.01 3.73 2kh2A12 GLN 141 H 0.00 0.05 0.15 -0.55 8.47 8.13 2kh2A12 GLN 141 HA -0.00 0.17 0.64 -0.75 4.36 4.42 2kh2A12 GLN 141 HB2 0.03 -0.08 0.16 -0.04 2.15 2.22 2kh2A12 GLN 141 HB3 0.02 -0.01 0.05 -0.04 2.02 2.04 2kh2A12 GLN 141 HG2 0.01 0.01 0.04 -0.04 2.40 2.41 2kh2A12 GLN 141 HG3 0.00 0.06 0.00 -0.04 2.39 2.42 2kh2A12 GLN 141 HE21 -0.01 0.06 -0.11 -0.04 6.97 6.88 2kh2A12 GLN 141 HE22 -0.01 0.05 0.03 -0.04 7.69 7.71 2kh2A12 ASP 142 H 0.03 -0.05 0.08 -0.55 8.40 7.91 2kh2A12 ASP 142 HA 0.02 0.08 0.54 -0.75 4.63 4.50 2kh2A12 ASP 142 HB2 0.07 -0.04 -0.01 -0.04 2.71 2.70 2kh2A12 ASP 142 HB3 0.01 0.12 0.02 -0.04 2.70 2.81 2kh2A12 ILE 143 H -0.09 0.71 0.34 -0.55 8.25 8.66 2kh2A12 ILE 143 HA -0.15 0.13 0.92 -0.75 4.18 4.33 2kh2A12 ILE 143 HB -0.20 0.03 0.14 -0.04 1.89 1.81 2kh2A12 ILE 143 HG12 -0.12 0.04 -0.03 -0.04 1.49 1.33 2kh2A12 ILE 143 HG13 -0.08 0.07 -0.20 -0.04 1.21 0.96 2kh2A12 ILE 143 HG23 -0.41 -0.08 -0.00 -0.04 0.93 0.39 2kh2A12 ILE 143 HD13 -0.09 -0.04 -0.05 -0.04 0.88 0.65 2kh2A12 THR 144 H -0.22 0.05 0.22 -0.55 8.28 7.78 2kh2A12 THR 144 HA -0.12 0.48 0.95 -0.75 4.39 4.94 2kh2A12 THR 144 HB -0.24 0.00 -0.02 -0.04 4.32 4.02 2kh2A12 THR 144 HG23 0.01 0.02 -0.31 -0.04 1.22 0.90 2kh2A12 ASP 145 H -0.32 -0.12 0.16 -0.55 8.40 7.57 2kh2A12 ASP 145 HA -0.19 0.20 0.64 -0.75 4.63 4.52 2kh2A12 ASP 145 HB2 -0.15 0.07 -0.03 -0.04 2.71 2.56 2kh2A12 ASP 145 HB3 -0.18 -0.02 0.00 -0.04 2.70 2.46 2kh2A12 PHE 146 H -0.01 0.73 0.36 -0.55 8.34 8.86 2kh2A12 PHE 146 HA -0.04 0.20 0.83 -0.75 4.62 4.86 2kh2A12 PHE 146 HB2 0.10 0.08 0.00 -0.04 3.15 3.30 2kh2A12 PHE 146 HB3 0.03 -0.10 0.12 -0.04 3.06 3.06 2kh2A12 PHE 146 HD2 0.04 -0.04 -0.31 -0.04 7.28 6.93 2kh2A12 PHE 146 HE2 -0.04 0.11 -0.17 -0.04 7.38 7.23 2kh2A12 PHE 146 HZ -0.11 -0.04 -0.36 -0.04 7.32 6.78 2kh2A12 THR 147 H 0.20 0.08 0.33 -0.55 8.28 8.34 2kh2A12 THR 147 HA 0.00 0.20 1.02 -0.75 4.39 4.86 2kh2A12 THR 147 HB -0.01 -0.05 0.12 -0.04 4.32 4.33 2kh2A12 THR 147 HG23 -0.00 0.03 -0.04 -0.04 1.22 1.17 2kh2A12 MET 148 H -0.08 0.19 0.08 -0.55 8.47 8.11 2kh2A12 MET 148 HA -0.11 0.26 0.83 -0.75 4.52 4.75 2kh2A12 MET 148 HB2 -0.11 -0.01 -0.13 -0.04 2.15 1.86 2kh2A12 MET 148 HB3 -0.29 0.01 0.15 -0.04 2.03 1.85 2kh2A12 MET 148 HG2 -0.62 -0.02 -0.03 -0.04 2.63 1.92 2kh2A12 MET 148 HG3 -0.11 0.03 -0.08 -0.04 2.56 2.36 2kh2A12 MET 148 HE3 -0.08 -0.00 -0.02 -0.04 2.10 1.95 2kh2A12 GLN 149 H -0.08 0.32 -0.08 -0.55 8.47 8.08 2kh2A12 GLN 149 HA -0.09 0.02 0.51 -0.75 4.36 4.05 2kh2A12 GLN 149 HB2 -0.02 -0.05 0.17 -0.04 2.15 2.21 2kh2A12 GLN 149 HB3 -0.00 0.07 0.01 -0.04 2.02 2.06 2kh2A12 GLN 149 HG2 -0.01 0.00 0.03 -0.04 2.40 2.38 2kh2A12 GLN 149 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.33 2kh2A12 GLN 149 HE21 0.01 0.03 -0.04 -0.04 6.97 6.93 2kh2A12 GLN 149 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2kh2A12 PHE 150 H -0.06 0.13 0.32 -0.55 8.34 8.19 2kh2A12 PHE 150 HA 0.03 0.14 0.69 -0.75 4.62 4.72 2kh2A12 PHE 150 HB2 0.03 -0.07 0.22 -0.04 3.15 3.28 2kh2A12 PHE 150 HB3 0.03 0.07 0.09 -0.04 3.06 3.20 2kh2A12 PHE 150 HD2 0.04 0.03 0.08 -0.04 7.28 7.39 2kh2A12 PHE 150 HE2 0.06 -0.03 -0.01 -0.04 7.38 7.35 2kh2A12 PHE 150 HZ 0.08 -0.02 -0.02 -0.04 7.32 7.32 2kh2A12 VAL 151 H 0.17 0.38 0.27 -0.55 8.24 8.51 2kh2A12 VAL 151 HA 0.07 0.18 0.88 -0.75 4.13 4.51 2kh2A12 VAL 151 HB 0.03 -0.01 0.08 -0.04 2.12 2.18 2kh2A12 VAL 151 HG13 0.03 0.03 -0.17 -0.04 0.97 0.83 2kh2A12 VAL 151 HG23 0.05 0.00 -0.29 -0.04 0.95 0.66 2kh2A12 SER 152 H 0.04 0.16 0.13 -0.55 8.46 8.24 2kh2A12 SER 152 HA 0.03 0.13 0.85 -0.75 4.49 4.74 2kh2A12 SER 152 HB2 0.02 0.03 0.02 -0.04 3.95 3.98 2kh2A12 SER 152 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 2kh2A12 SER 153 H 0.02 0.13 0.07 -0.55 8.46 8.13 2kh2A12 SER 153 HA 0.01 0.05 0.18 -0.75 4.49 3.98 2kh2A12 SER 153 HB2 0.00 0.21 0.07 -0.04 3.95 4.19 2kh2A12 SER 153 HB3 0.00 0.01 0.05 -0.04 3.93 3.95