============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 11 0.840 -17.710 18.729 -11.111 -99.200 -91.000 TYR 18 0.840 -21.915 30.498 1.269 -99.200 -91.000 PHE 33 1.000 -8.221 21.585 -4.563 -99.200 -91.000 PHE 57 1.000 -22.525 20.592 -2.044 -99.200 -91.000 PHE 61 1.000 -17.590 14.774 -6.165 -99.200 -91.000 HIS 66 0.900 -20.082 14.584 -2.587 -99.200 -91.000 TYR 74 0.840 -14.236 26.188 6.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khpA17 GLY 1 HA2 0.01 -0.08 0.16 -0.51 4.01 3.59 2khpA17 GLY 1 HA3 0.01 -0.01 0.11 -0.51 4.01 3.61 2khpA17 PRO 2 HA 0.01 0.03 0.44 -0.51 4.44 4.41 2khpA17 PRO 2 HB2 0.01 -0.00 0.19 -0.04 2.28 2.43 2khpA17 PRO 2 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 2khpA17 PRO 2 HG2 0.01 0.04 0.13 -0.04 2.03 2.17 2khpA17 PRO 2 HG3 0.01 -0.01 0.10 -0.04 2.03 2.08 2khpA17 PRO 2 HD2 0.01 0.12 0.12 -0.04 3.68 3.89 2khpA17 PRO 2 HD3 0.01 0.07 0.13 -0.04 3.65 3.82 2khpA17 GLY 3 H 0.01 0.47 0.34 -0.55 8.43 8.70 2khpA17 GLY 3 HA2 0.01 -0.11 0.41 -0.51 4.01 3.80 2khpA17 GLY 3 HA3 0.01 0.15 0.41 -0.51 4.01 4.08 2khpA17 SER 4 H 0.01 -0.00 0.23 -0.55 8.46 8.15 2khpA17 SER 4 HA 0.01 0.26 0.99 -0.75 4.49 4.99 2khpA17 SER 4 HB2 0.01 0.00 0.12 -0.04 3.95 4.04 2khpA17 SER 4 HB3 0.01 -0.06 0.03 -0.04 3.93 3.87 2khpA17 MET 5 H 0.02 -0.08 0.23 -0.55 8.47 8.09 2khpA17 MET 5 HA 0.02 0.36 0.89 -0.75 4.52 5.04 2khpA17 MET 5 HB2 0.02 -0.12 0.01 -0.04 2.15 2.02 2khpA17 MET 5 HB3 0.02 0.01 0.02 -0.04 2.03 2.05 2khpA17 MET 5 HG2 0.02 0.10 0.09 -0.04 2.63 2.80 2khpA17 MET 5 HG3 0.02 -0.00 -0.23 -0.04 2.56 2.30 2khpA17 MET 5 HE3 0.02 -0.00 -0.00 -0.04 2.10 2.07 2khpA17 VAL 6 H 0.04 0.30 0.19 -0.55 8.24 8.22 2khpA17 VAL 6 HA 0.03 0.13 0.86 -0.75 4.13 4.40 2khpA17 VAL 6 HB 0.04 -0.06 0.03 -0.04 2.12 2.09 2khpA17 VAL 6 HG13 0.03 0.07 -0.39 -0.04 0.97 0.63 2khpA17 VAL 6 HG23 0.04 -0.03 -0.12 -0.04 0.95 0.81 2khpA17 ASP 7 H 0.03 0.16 0.14 -0.55 8.40 8.18 2khpA17 ASP 7 HA 0.05 0.01 0.46 -0.75 4.63 4.40 2khpA17 ASP 7 HB2 0.03 0.03 0.21 -0.04 2.71 2.94 2khpA17 ASP 7 HB3 0.04 0.01 0.01 -0.04 2.70 2.73 2khpA17 VAL 8 H 0.08 0.16 0.37 -0.55 8.24 8.30 2khpA17 VAL 8 HA 0.12 0.25 1.07 -0.75 4.13 4.82 2khpA17 VAL 8 HB 0.17 0.08 0.25 -0.04 2.12 2.57 2khpA17 VAL 8 HG13 0.12 0.01 -0.09 -0.04 0.97 0.97 2khpA17 VAL 8 HG23 0.09 -0.01 -0.01 -0.04 0.95 0.98 2khpA17 ILE 9 H 0.19 0.68 0.37 -0.55 8.25 8.94 2khpA17 ILE 9 HA 0.20 0.08 1.04 -0.75 4.18 4.75 2khpA17 ILE 9 HB 0.32 -0.04 0.03 -0.04 1.89 2.17 2khpA17 ILE 9 HG12 0.11 0.03 -0.20 -0.04 1.49 1.40 2khpA17 ILE 9 HG13 0.11 0.03 -0.43 -0.04 1.21 0.88 2khpA17 ILE 9 HG23 0.28 0.00 -0.03 -0.04 0.93 1.14 2khpA17 ILE 9 HD13 0.02 0.00 -0.09 -0.04 0.88 0.78 2khpA17 ILE 10 H 0.20 0.73 0.32 -0.55 8.25 8.95 2khpA17 ILE 10 HA -0.03 0.33 1.10 -0.75 4.18 4.82 2khpA17 ILE 10 HB -0.29 -0.01 -0.17 -0.04 1.89 1.38 2khpA17 ILE 10 HG12 -0.15 -0.11 -0.24 -0.04 1.49 0.95 2khpA17 ILE 10 HG13 -0.18 0.22 0.11 -0.04 1.21 1.32 2khpA17 ILE 10 HG23 0.08 -0.01 -0.19 -0.04 0.93 0.77 2khpA17 ILE 10 HD13 -0.42 -0.03 -0.15 -0.04 0.88 0.24 2khpA17 TYR 11 H 0.01 0.58 0.36 -0.55 8.29 8.68 2khpA17 TYR 11 HA 0.01 0.39 1.11 -0.75 4.56 5.32 2khpA17 TYR 11 HB2 0.01 -0.03 0.15 -0.04 3.06 3.16 2khpA17 TYR 11 HB3 -0.02 -0.03 0.02 -0.04 2.98 2.91 2khpA17 TYR 11 HD2 0.10 -0.06 -0.28 -0.04 7.15 6.87 2khpA17 TYR 11 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.79 2khpA17 THR 12 H -0.11 0.72 0.35 -0.55 8.28 8.69 2khpA17 THR 12 HA -0.04 0.13 0.78 -0.75 4.39 4.51 2khpA17 THR 12 HB -0.04 -0.12 0.14 -0.04 4.32 4.27 2khpA17 THR 12 HG23 -0.07 0.07 -0.31 -0.04 1.22 0.87 2khpA17 ARG 13 H -0.02 0.20 0.17 -0.55 8.46 8.26 2khpA17 ARG 13 HA -0.03 0.11 0.79 -0.75 4.34 4.46 2khpA17 ARG 13 HB2 -0.00 0.02 0.10 -0.04 1.90 1.98 2khpA17 ARG 13 HB3 0.01 -0.03 -0.23 -0.04 1.80 1.50 2khpA17 ARG 13 HG2 -0.01 -0.15 -0.33 -0.04 1.67 1.14 2khpA17 ARG 13 HG3 -0.00 0.20 -0.43 -0.04 1.67 1.40 2khpA17 ARG 13 HD2 0.03 -0.04 -0.17 -0.04 3.22 2.99 2khpA17 ARG 13 HD3 0.02 0.01 -0.20 -0.04 3.22 3.01 2khpA17 PRO 14 HA -0.02 0.03 0.46 -0.51 4.44 4.41 2khpA17 PRO 14 HB2 -0.01 0.09 0.08 -0.04 2.28 2.39 2khpA17 PRO 14 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 2khpA17 PRO 14 HG2 -0.01 0.08 0.13 -0.04 2.03 2.20 2khpA17 PRO 14 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 2khpA17 PRO 14 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 2khpA17 PRO 14 HD3 -0.02 0.12 0.16 -0.04 3.65 3.87 2khpA17 GLY 15 H -0.02 0.09 0.30 -0.55 8.43 8.26 2khpA17 GLY 15 HA2 -0.03 0.02 0.29 -0.51 4.01 3.78 2khpA17 GLY 15 HA3 -0.02 0.25 0.91 -0.51 4.01 4.64 2khpA17 CYS 16 H -0.04 0.10 0.17 -0.55 8.50 8.19 2khpA17 CYS 16 HA -0.08 0.31 0.99 -0.75 4.58 5.05 2khpA17 CYS 16 HB2 -0.02 0.09 -0.07 -0.04 2.97 2.93 2khpA17 CYS 16 HB3 -0.03 -0.05 0.24 -0.04 2.97 3.08 2khpA17 PRO 17 HA -0.11 0.14 0.48 -0.51 4.44 4.44 2khpA17 PRO 17 HB2 -0.33 0.07 0.01 -0.04 2.28 1.99 2khpA17 PRO 17 HB3 -0.19 0.10 0.09 -0.04 2.02 1.98 2khpA17 PRO 17 HG2 -1.09 -0.09 0.19 -0.04 2.03 1.00 2khpA17 PRO 17 HG3 -0.40 0.15 0.11 -0.04 2.03 1.85 2khpA17 PRO 17 HD2 -0.25 0.12 0.31 -0.04 3.68 3.81 2khpA17 PRO 17 HD3 -0.18 0.32 0.08 -0.04 3.65 3.83 2khpA17 TYR 18 H -0.51 0.24 0.07 -0.55 8.29 7.54 2khpA17 TYR 18 HA -0.08 0.13 0.42 -0.75 4.56 4.27 2khpA17 TYR 18 HB2 -0.02 0.02 0.09 -0.04 3.06 3.12 2khpA17 TYR 18 HB3 -0.05 -0.04 0.14 -0.04 2.98 2.98 2khpA17 TYR 18 HD2 -0.03 0.02 0.06 -0.04 7.15 7.17 2khpA17 TYR 18 HE2 -0.01 0.05 0.04 -0.04 6.85 6.89 2khpA17 CYS 19 H 0.01 0.05 -0.55 -0.55 8.50 7.46 2khpA17 CYS 19 HA -0.04 0.05 0.50 -0.75 4.58 4.34 2khpA17 CYS 19 HB2 -0.03 0.16 0.13 -0.04 2.97 3.19 2khpA17 CYS 19 HB3 -0.05 0.04 0.05 -0.04 2.97 2.97 2khpA17 ALA 20 H -0.03 0.40 -0.05 -0.55 8.40 8.18 2khpA17 ALA 20 HA 0.00 0.02 0.37 -0.75 4.34 3.98 2khpA17 ALA 20 HB3 -0.01 0.04 0.12 -0.04 1.41 1.53 2khpA17 ARG 21 H 0.00 0.36 -0.33 -0.55 8.46 7.94 2khpA17 ARG 21 HA 0.08 0.06 0.35 -0.75 4.34 4.07 2khpA17 ARG 21 HB2 -0.05 0.09 0.13 -0.04 1.90 2.03 2khpA17 ARG 21 HB3 -0.10 0.00 -0.04 -0.04 1.80 1.62 2khpA17 ARG 21 HG2 0.11 0.02 0.01 -0.04 1.67 1.77 2khpA17 ARG 21 HG3 0.04 0.00 0.02 -0.04 1.67 1.69 2khpA17 ARG 21 HD2 0.04 0.01 -0.03 -0.04 3.22 3.20 2khpA17 ARG 21 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.15 2khpA17 ALA 22 H -0.02 0.30 -0.18 -0.55 8.40 7.95 2khpA17 ALA 22 HA 0.09 0.03 0.38 -0.75 4.34 4.08 2khpA17 ALA 22 HB3 -0.08 0.02 0.00 -0.04 1.41 1.31 2khpA17 LYS 23 H -0.05 0.54 -0.10 -0.55 8.42 8.25 2khpA17 LYS 23 HA -0.29 0.03 0.31 -0.75 4.32 3.61 2khpA17 LYS 23 HB2 0.04 0.06 0.10 -0.04 1.87 2.04 2khpA17 LYS 23 HB3 0.17 0.01 -0.04 -0.04 1.79 1.89 2khpA17 LYS 23 HG2 -0.19 -0.05 -0.06 -0.04 1.46 1.12 2khpA17 LYS 23 HG3 -0.04 -0.01 -0.16 -0.04 1.46 1.21 2khpA17 LYS 23 HD2 0.08 0.05 -0.10 -0.04 1.69 1.68 2khpA17 LYS 23 HD3 -0.02 -0.05 -0.15 -0.04 1.68 1.41 2khpA17 LYS 23 HE2 0.05 -0.01 -0.08 -0.04 2.99 2.91 2khpA17 LYS 23 HE3 0.18 0.05 -0.07 -0.04 2.99 3.10 2khpA17 ALA 24 H 0.06 0.73 -0.12 -0.55 8.40 8.52 2khpA17 ALA 24 HA 0.10 0.01 0.35 -0.75 4.34 4.06 2khpA17 ALA 24 HB3 0.07 0.05 0.06 -0.04 1.41 1.55 2khpA17 LEU 25 H 0.10 0.53 -0.23 -0.55 8.37 8.22 2khpA17 LEU 25 HA 0.05 0.02 0.41 -0.75 4.35 4.07 2khpA17 LEU 25 HB2 0.18 0.19 0.19 -0.04 1.64 2.17 2khpA17 LEU 25 HB3 0.07 -0.01 0.04 -0.04 1.64 1.70 2khpA17 LEU 25 HG -0.07 -0.00 0.01 -0.04 1.64 1.54 2khpA17 LEU 25 HD13 -0.12 -0.02 -0.10 -0.04 0.93 0.65 2khpA17 LEU 25 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.79 2khpA17 LEU 26 H 0.05 0.60 -0.05 -0.55 8.37 8.42 2khpA17 LEU 26 HA 0.08 -0.03 0.38 -0.75 4.35 4.03 2khpA17 LEU 26 HB2 -0.07 0.10 0.11 -0.04 1.64 1.74 2khpA17 LEU 26 HB3 0.28 0.10 -0.09 -0.04 1.64 1.90 2khpA17 LEU 26 HG -0.02 -0.06 -0.02 -0.04 1.64 1.49 2khpA17 LEU 26 HD13 -0.29 -0.02 -0.15 -0.04 0.93 0.44 2khpA17 LEU 26 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 2khpA17 ALA 27 H 0.23 0.50 -0.30 -0.55 8.40 8.28 2khpA17 ALA 27 HA 0.11 0.10 0.40 -0.75 4.34 4.20 2khpA17 ALA 27 HB3 0.12 -0.00 0.04 -0.04 1.41 1.53 2khpA17 ARG 28 H 0.08 0.40 -0.33 -0.55 8.46 8.05 2khpA17 ARG 28 HA 0.03 -0.01 0.37 -0.75 4.34 3.98 2khpA17 ARG 28 HB2 0.04 0.09 0.25 -0.04 1.90 2.24 2khpA17 ARG 28 HB3 0.02 -0.02 0.12 -0.04 1.80 1.88 2khpA17 ARG 28 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 2khpA17 ARG 28 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 2khpA17 ARG 28 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 2khpA17 ARG 28 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2khpA17 LYS 29 H 0.04 0.28 -0.17 -0.55 8.42 8.02 2khpA17 LYS 29 HA 0.02 0.08 0.47 -0.75 4.32 4.13 2khpA17 LYS 29 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 2khpA17 LYS 29 HB3 0.02 -0.03 0.08 -0.04 1.79 1.82 2khpA17 LYS 29 HG2 0.06 0.14 0.07 -0.04 1.46 1.69 2khpA17 LYS 29 HG3 0.04 -0.01 -0.15 -0.04 1.46 1.29 2khpA17 LYS 29 HD2 0.04 0.02 0.02 -0.04 1.69 1.74 2khpA17 LYS 29 HD3 0.06 -0.01 0.01 -0.04 1.68 1.70 2khpA17 LYS 29 HE2 0.03 -0.09 -0.12 -0.04 2.99 2.76 2khpA17 LYS 29 HE3 0.03 0.05 -0.03 -0.04 2.99 2.99 2khpA17 GLY 30 H 0.04 0.15 -0.68 -0.55 8.43 7.40 2khpA17 GLY 30 HA2 0.00 0.08 0.25 -0.51 4.01 3.83 2khpA17 GLY 30 HA3 0.01 0.12 0.73 -0.51 4.01 4.36 2khpA17 ALA 31 H 0.06 0.18 -0.04 -0.55 8.40 8.06 2khpA17 ALA 31 HA 0.04 0.02 0.44 -0.75 4.34 4.09 2khpA17 ALA 31 HB3 0.12 0.02 0.04 -0.04 1.41 1.54 2khpA17 GLU 32 H 0.00 0.13 0.23 -0.55 8.60 8.42 2khpA17 GLU 32 HA -0.27 0.05 0.49 -0.75 4.29 3.81 2khpA17 GLU 32 HB2 -0.10 -0.03 0.04 -0.04 2.09 1.95 2khpA17 GLU 32 HB3 -0.06 0.07 0.12 -0.04 1.99 2.08 2khpA17 GLU 32 HG2 0.01 -0.01 0.15 -0.04 2.34 2.45 2khpA17 GLU 32 HG3 0.00 -0.02 -0.15 -0.04 2.34 2.13 2khpA17 PHE 33 H -0.60 0.20 0.16 -0.55 8.34 7.56 2khpA17 PHE 33 HA 0.03 0.22 0.70 -0.75 4.62 4.82 2khpA17 PHE 33 HB2 0.04 -0.05 -0.28 -0.04 3.15 2.82 2khpA17 PHE 33 HB3 0.03 0.09 -0.31 -0.04 3.06 2.83 2khpA17 PHE 33 HD2 0.02 0.06 -0.41 -0.04 7.28 6.91 2khpA17 PHE 33 HE2 0.01 -0.04 -0.13 -0.04 7.38 7.18 2khpA17 PHE 33 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 2khpA17 ASN 34 H 0.19 0.63 0.28 -0.55 8.53 9.09 2khpA17 ASN 34 HA 0.07 0.04 0.58 -0.75 4.76 4.70 2khpA17 ASN 34 HB2 0.12 0.15 0.30 -0.04 2.88 3.40 2khpA17 ASN 34 HB3 0.10 -0.02 0.03 -0.04 2.79 2.85 2khpA17 ASN 34 HD21 0.06 -0.02 -0.01 -0.04 7.03 7.01 2khpA17 ASN 34 HD22 0.03 -0.00 -0.00 -0.04 7.74 7.73 2khpA17 GLU 35 H 0.08 0.17 0.25 -0.55 8.60 8.56 2khpA17 GLU 35 HA 0.14 0.12 0.69 -0.75 4.29 4.49 2khpA17 GLU 35 HB2 0.18 0.06 0.08 -0.04 2.09 2.36 2khpA17 GLU 35 HB3 0.05 -0.01 0.20 -0.04 1.99 2.18 2khpA17 GLU 35 HG2 0.01 0.01 -0.32 -0.04 2.34 1.99 2khpA17 GLU 35 HG3 0.09 -0.03 -0.08 -0.04 2.34 2.28 2khpA17 ILE 36 H -0.05 0.67 0.42 -0.55 8.25 8.74 2khpA17 ILE 36 HA -0.14 0.14 0.99 -0.75 4.18 4.41 2khpA17 ILE 36 HB -0.60 0.05 0.09 -0.04 1.89 1.38 2khpA17 ILE 36 HG12 -0.03 0.01 -0.10 -0.04 1.49 1.33 2khpA17 ILE 36 HG13 0.03 -0.03 -0.51 -0.04 1.21 0.65 2khpA17 ILE 36 HG23 -0.50 -0.02 0.02 -0.04 0.93 0.39 2khpA17 ILE 36 HD13 0.21 -0.01 -0.06 -0.04 0.88 0.98 2khpA17 ASP 37 H -0.21 0.15 0.19 -0.55 8.40 7.98 2khpA17 ASP 37 HA -0.16 0.31 0.80 -0.75 4.63 4.82 2khpA17 ASP 37 HB2 -0.09 0.01 0.08 -0.04 2.71 2.67 2khpA17 ASP 37 HB3 -0.07 -0.09 0.14 -0.04 2.70 2.64 2khpA17 ALA 38 H -0.06 0.33 0.36 -0.55 8.40 8.48 2khpA17 ALA 38 HA 0.09 0.24 0.85 -0.75 4.34 4.77 2khpA17 ALA 38 HB3 0.19 0.03 -0.08 -0.04 1.41 1.51 2khpA17 SER 39 H 0.01 0.06 0.18 -0.55 8.46 8.17 2khpA17 SER 39 HA 0.03 0.18 0.41 -0.75 4.49 4.35 2khpA17 SER 39 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 2khpA17 SER 39 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2khpA17 ALA 40 H -0.01 -0.06 -0.61 -0.55 8.40 7.18 2khpA17 ALA 40 HA -0.00 0.06 0.30 -0.75 4.34 3.94 2khpA17 ALA 40 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.31 2khpA17 THR 41 H 0.03 0.31 -0.47 -0.55 8.28 7.60 2khpA17 THR 41 HA 0.02 0.25 0.72 -0.75 4.39 4.62 2khpA17 THR 41 HB 0.03 -0.24 0.04 -0.04 4.32 4.11 2khpA17 THR 41 HG23 0.01 0.04 0.01 -0.04 1.22 1.25 2khpA17 PRO 42 HA 0.03 0.16 0.46 -0.51 4.44 4.58 2khpA17 PRO 42 HB2 0.02 0.06 0.00 -0.04 2.28 2.32 2khpA17 PRO 42 HB3 0.02 0.09 0.11 -0.04 2.02 2.20 2khpA17 PRO 42 HG2 0.02 -0.05 0.16 -0.04 2.03 2.11 2khpA17 PRO 42 HG3 0.01 0.12 0.11 -0.04 2.03 2.23 2khpA17 PRO 42 HD2 0.02 0.09 0.27 -0.04 3.68 4.01 2khpA17 PRO 42 HD3 0.02 0.24 0.20 -0.04 3.65 4.07 2khpA17 GLU 43 H 0.03 0.19 0.02 -0.55 8.60 8.28 2khpA17 GLU 43 HA 0.03 0.13 0.48 -0.75 4.29 4.17 2khpA17 GLU 43 HB2 0.02 -0.02 0.12 -0.04 2.09 2.18 2khpA17 GLU 43 HB3 0.02 0.07 -0.03 -0.04 1.99 2.01 2khpA17 GLU 43 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 2khpA17 GLU 43 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 2khpA17 LEU 44 H 0.05 0.06 -0.24 -0.55 8.37 7.70 2khpA17 LEU 44 HA 0.09 0.08 0.41 -0.75 4.35 4.17 2khpA17 LEU 44 HB2 0.07 -0.04 0.08 -0.04 1.64 1.72 2khpA17 LEU 44 HB3 0.17 0.07 0.07 -0.04 1.64 1.91 2khpA17 LEU 44 HG 0.07 -0.06 0.01 -0.04 1.64 1.62 2khpA17 LEU 44 HD13 0.05 0.01 -0.01 -0.04 0.93 0.95 2khpA17 LEU 44 HD23 0.19 0.01 0.04 -0.04 0.89 1.08 2khpA17 ARG 45 H 0.07 0.25 -0.41 -0.55 8.46 7.82 2khpA17 ARG 45 HA 0.11 0.01 0.57 -0.75 4.34 4.28 2khpA17 ARG 45 HB2 0.07 0.06 -0.13 -0.04 1.90 1.86 2khpA17 ARG 45 HB3 0.05 0.09 0.13 -0.04 1.80 2.03 2khpA17 ARG 45 HG2 0.06 0.07 -0.12 -0.04 1.67 1.64 2khpA17 ARG 45 HG3 0.08 -0.11 0.06 -0.04 1.67 1.67 2khpA17 ARG 45 HD2 0.05 -0.11 -0.06 -0.04 3.22 3.06 2khpA17 ARG 45 HD3 0.04 0.05 -0.03 -0.04 3.22 3.23 2khpA17 ALA 46 H 0.05 0.25 -0.27 -0.55 8.40 7.89 2khpA17 ALA 46 HA 0.04 0.10 0.53 -0.75 4.34 4.26 2khpA17 ALA 46 HB3 0.03 -0.00 0.13 -0.04 1.41 1.53 2khpA17 GLU 47 H 0.03 0.64 0.03 -0.55 8.60 8.76 2khpA17 GLU 47 HA 0.01 0.07 0.38 -0.75 4.29 4.00 2khpA17 GLU 47 HB2 -0.02 0.00 0.02 -0.04 2.09 2.04 2khpA17 GLU 47 HB3 0.00 0.00 0.10 -0.04 1.99 2.06 2khpA17 GLU 47 HG2 0.03 0.04 0.12 -0.04 2.34 2.49 2khpA17 GLU 47 HG3 -0.05 0.00 -0.09 -0.04 2.34 2.16 2khpA17 MET 48 H 0.05 0.24 -0.42 -0.55 8.47 7.79 2khpA17 MET 48 HA 0.05 0.09 0.47 -0.75 4.52 4.38 2khpA17 MET 48 HB2 0.12 0.03 0.15 -0.04 2.15 2.40 2khpA17 MET 48 HB3 0.10 -0.03 0.01 -0.04 2.03 2.07 2khpA17 MET 48 HG2 -0.03 0.11 0.12 -0.04 2.63 2.78 2khpA17 MET 48 HG3 0.17 -0.05 0.05 -0.04 2.56 2.69 2khpA17 MET 48 HE3 -0.22 -0.02 -0.18 -0.04 2.10 1.63 2khpA17 GLN 49 H 0.10 0.53 -0.08 -0.55 8.47 8.47 2khpA17 GLN 49 HA 0.17 -0.10 0.41 -0.75 4.36 4.09 2khpA17 GLN 49 HB2 0.08 0.28 0.18 -0.04 2.15 2.65 2khpA17 GLN 49 HB3 0.10 0.07 0.28 -0.04 2.02 2.43 2khpA17 GLN 49 HG2 0.05 -0.03 0.10 -0.04 2.40 2.48 2khpA17 GLN 49 HG3 0.05 0.15 0.06 -0.04 2.39 2.61 2khpA17 GLN 49 HE21 0.04 0.03 0.04 -0.04 6.97 7.04 2khpA17 GLN 49 HE22 0.02 -0.13 -0.11 -0.04 7.69 7.44 2khpA17 GLU 50 H 0.06 0.28 -0.75 -0.55 8.60 7.65 2khpA17 GLU 50 HA 0.03 0.02 0.44 -0.75 4.29 4.02 2khpA17 GLU 50 HB2 0.03 0.04 0.07 -0.04 2.09 2.19 2khpA17 GLU 50 HB3 0.03 0.15 0.09 -0.04 1.99 2.22 2khpA17 GLU 50 HG2 0.02 0.02 -0.18 -0.04 2.34 2.16 2khpA17 GLU 50 HG3 0.02 -0.05 0.06 -0.04 2.34 2.33 2khpA17 ARG 51 H 0.09 0.38 -0.37 -0.55 8.46 8.01 2khpA17 ARG 51 HA 0.07 0.11 0.57 -0.75 4.34 4.32 2khpA17 ARG 51 HB2 0.24 0.07 0.10 -0.04 1.90 2.27 2khpA17 ARG 51 HB3 0.23 -0.05 0.04 -0.04 1.80 1.97 2khpA17 ARG 51 HG2 0.08 -0.04 0.00 -0.04 1.67 1.66 2khpA17 ARG 51 HG3 0.07 0.28 0.14 -0.04 1.67 2.11 2khpA17 ARG 51 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2khpA17 ARG 51 HD3 0.12 -0.05 0.01 -0.04 3.22 3.27 2khpA17 SER 52 H 0.08 0.18 -0.16 -0.55 8.46 8.01 2khpA17 SER 52 HA -0.20 0.12 0.56 -0.75 4.49 4.21 2khpA17 SER 52 HB2 -1.29 -0.06 -0.04 -0.04 3.95 2.52 2khpA17 SER 52 HB3 -0.12 0.04 0.03 -0.04 3.93 3.84 2khpA17 GLY 53 H -0.03 0.54 -0.04 -0.55 8.43 8.35 2khpA17 GLY 53 HA2 -0.02 0.05 0.27 -0.51 4.01 3.80 2khpA17 GLY 53 HA3 -0.05 0.10 0.54 -0.51 4.01 4.09 2khpA17 ARG 54 H -0.03 0.30 0.08 -0.55 8.46 8.26 2khpA17 ARG 54 HA -0.02 0.15 0.55 -0.75 4.34 4.27 2khpA17 ARG 54 HB2 -0.09 -0.06 -0.25 -0.04 1.90 1.45 2khpA17 ARG 54 HB3 -0.03 -0.15 0.04 -0.04 1.80 1.62 2khpA17 ARG 54 HG2 -0.06 0.05 0.02 -0.04 1.67 1.64 2khpA17 ARG 54 HG3 -0.12 0.15 -0.80 -0.04 1.67 0.87 2khpA17 ARG 54 HD2 -0.14 0.06 -0.10 -0.04 3.22 3.00 2khpA17 ARG 54 HD3 -0.15 -0.09 -0.14 -0.04 3.22 2.79 2khpA17 ASN 55 H 0.01 0.12 0.08 -0.55 8.53 8.20 2khpA17 ASN 55 HA 0.03 0.08 0.36 -0.75 4.76 4.47 2khpA17 ASN 55 HB2 0.05 0.05 0.05 -0.04 2.88 2.98 2khpA17 ASN 55 HB3 0.03 0.03 0.13 -0.04 2.79 2.94 2khpA17 ASN 55 HD21 0.08 0.10 0.12 -0.04 7.03 7.29 2khpA17 ASN 55 HD22 0.08 0.04 0.07 -0.04 7.74 7.88 2khpA17 THR 56 H 0.09 0.13 -0.03 -0.55 8.28 7.91 2khpA17 THR 56 HA 0.16 0.14 0.50 -0.75 4.39 4.44 2khpA17 THR 56 HB 0.09 -0.07 -0.11 -0.04 4.32 4.18 2khpA17 THR 56 HG23 0.09 0.00 0.03 -0.04 1.22 1.30 2khpA17 PHE 57 H 0.36 0.30 0.08 -0.55 8.34 8.52 2khpA17 PHE 57 HA 0.05 0.09 0.70 -0.75 4.62 4.71 2khpA17 PHE 57 HB2 0.00 -0.08 0.09 -0.04 3.15 3.13 2khpA17 PHE 57 HB3 0.01 -0.03 -0.30 -0.04 3.06 2.70 2khpA17 PHE 57 HD2 -0.00 -0.16 -0.07 -0.04 7.28 7.01 2khpA17 PHE 57 HE2 0.01 -0.13 -0.35 -0.04 7.38 6.87 2khpA17 PHE 57 HZ 0.08 -0.00 -0.16 -0.04 7.32 7.20 2khpA17 PRO 58 HA -0.28 0.30 0.64 -0.51 4.44 4.60 2khpA17 PRO 58 HB2 -0.23 0.09 -0.00 -0.04 2.28 2.09 2khpA17 PRO 58 HB3 -0.13 -0.05 0.16 -0.04 2.02 1.95 2khpA17 PRO 58 HG2 -0.13 -0.28 0.24 -0.04 2.03 1.83 2khpA17 PRO 58 HG3 -0.03 0.08 -0.09 -0.04 2.03 1.94 2khpA17 PRO 58 HD2 0.17 0.08 0.23 -0.04 3.68 4.12 2khpA17 PRO 58 HD3 0.06 0.08 0.14 -0.04 3.65 3.88 2khpA17 GLN 59 H -0.31 0.52 0.43 -0.55 8.47 8.56 2khpA17 GLN 59 HA -0.54 0.40 1.01 -0.75 4.36 4.48 2khpA17 GLN 59 HB2 -0.46 -0.09 0.10 -0.04 2.15 1.65 2khpA17 GLN 59 HB3 -0.64 0.05 0.04 -0.04 2.02 1.44 2khpA17 GLN 59 HG2 -0.23 0.05 0.18 -0.04 2.40 2.35 2khpA17 GLN 59 HG3 0.01 -0.04 0.05 -0.04 2.39 2.37 2khpA17 GLN 59 HE21 0.00 0.17 0.01 -0.04 6.97 7.11 2khpA17 GLN 59 HE22 0.45 -0.06 -0.27 -0.04 7.69 7.77 2khpA17 ILE 60 H -0.27 0.42 0.21 -0.55 8.25 8.06 2khpA17 ILE 60 HA -0.28 0.27 1.04 -0.75 4.18 4.46 2khpA17 ILE 60 HB -0.11 -0.21 0.01 -0.04 1.89 1.54 2khpA17 ILE 60 HG12 -0.14 -0.02 -0.18 -0.04 1.49 1.11 2khpA17 ILE 60 HG13 -0.23 0.10 -0.16 -0.04 1.21 0.87 2khpA17 ILE 60 HG23 -0.06 0.00 -0.18 -0.04 0.93 0.65 2khpA17 ILE 60 HD13 -0.21 0.07 -0.48 -0.04 0.88 0.21 2khpA17 PHE 61 H -0.16 0.73 0.25 -0.55 8.34 8.60 2khpA17 PHE 61 HA 0.10 0.05 0.99 -0.75 4.62 5.00 2khpA17 PHE 61 HB2 -0.01 -0.04 0.17 -0.04 3.15 3.22 2khpA17 PHE 61 HB3 -0.01 0.11 -0.09 -0.04 3.06 3.02 2khpA17 PHE 61 HD2 -0.11 0.03 -0.17 -0.04 7.28 6.98 2khpA17 PHE 61 HE2 -0.71 0.01 -0.13 -0.04 7.38 6.51 2khpA17 PHE 61 HZ -0.46 0.01 -0.07 -0.04 7.32 6.76 2khpA17 ILE 62 H 0.16 0.44 0.28 -0.55 8.25 8.57 2khpA17 ILE 62 HA 0.10 0.15 0.95 -0.75 4.18 4.62 2khpA17 ILE 62 HB 0.06 -0.05 0.02 -0.04 1.89 1.88 2khpA17 ILE 62 HG12 0.05 0.08 -0.20 -0.04 1.49 1.39 2khpA17 ILE 62 HG13 0.04 -0.10 -0.38 -0.04 1.21 0.74 2khpA17 ILE 62 HG23 0.05 -0.03 -0.36 -0.04 0.93 0.55 2khpA17 ILE 62 HD13 0.03 -0.02 -0.15 -0.04 0.88 0.69 2khpA17 GLY 63 H 0.08 0.26 -0.03 -0.55 8.43 8.19 2khpA17 GLY 63 HA2 0.05 -0.02 0.35 -0.51 4.01 3.88 2khpA17 GLY 63 HA3 0.05 0.19 0.58 -0.51 4.01 4.32 2khpA17 SER 64 H 0.05 0.47 0.40 -0.55 8.46 8.83 2khpA17 SER 64 HA 0.03 0.17 0.86 -0.75 4.49 4.80 2khpA17 SER 64 HB2 0.03 -0.00 0.09 -0.04 3.95 4.02 2khpA17 SER 64 HB3 0.02 -0.04 0.15 -0.04 3.93 4.02 2khpA17 VAL 65 H 0.08 0.56 0.11 -0.55 8.24 8.44 2khpA17 VAL 65 HA 0.10 0.18 0.94 -0.75 4.13 4.60 2khpA17 VAL 65 HB 0.07 0.01 0.01 -0.04 2.12 2.16 2khpA17 VAL 65 HG13 0.06 -0.01 -0.05 -0.04 0.97 0.93 2khpA17 VAL 65 HG23 0.04 0.01 -0.06 -0.04 0.95 0.91 2khpA17 HIS 66 H 0.20 0.20 0.09 -0.55 8.41 8.35 2khpA17 HIS 66 HA 0.21 0.07 0.90 -0.75 4.63 5.05 2khpA17 HIS 66 HB2 0.36 0.02 -0.04 -0.04 3.26 3.56 2khpA17 HIS 66 HB3 0.14 0.03 0.14 -0.04 3.20 3.47 2khpA17 HIS 66 HD2 0.18 0.04 -0.06 -0.04 6.97 7.09 2khpA17 HIS 66 HE1 -0.18 0.02 0.06 -0.04 7.75 7.61 2khpA17 VAL 67 H 0.13 0.33 0.30 -0.55 8.24 8.45 2khpA17 VAL 67 HA -0.03 0.02 0.35 -0.75 4.13 3.72 2khpA17 VAL 67 HB -0.02 0.01 0.22 -0.04 2.12 2.29 2khpA17 VAL 67 HG13 -0.02 -0.04 -0.16 -0.04 0.97 0.71 2khpA17 VAL 67 HG23 0.02 0.00 -0.03 -0.04 0.95 0.90 2khpA17 GLY 68 H -0.07 0.20 0.08 -0.55 8.43 8.09 2khpA17 GLY 68 HA2 -0.18 0.13 0.26 -0.51 4.01 3.72 2khpA17 GLY 68 HA3 -0.02 0.00 0.60 -0.51 4.01 4.09 2khpA17 GLY 69 H 0.11 -0.01 0.08 -0.55 8.43 8.06 2khpA17 GLY 69 HA2 -0.17 0.34 0.71 -0.51 4.01 4.38 2khpA17 GLY 69 HA3 0.16 0.01 0.43 -0.51 4.01 4.10 2khpA17 CYS 70 H 0.01 0.21 0.17 -0.55 8.50 8.35 2khpA17 CYS 70 HA -0.08 0.11 0.48 -0.75 4.58 4.34 2khpA17 CYS 70 HB2 -0.05 0.17 0.20 -0.04 2.97 3.25 2khpA17 CYS 70 HB3 -0.13 -0.07 0.18 -0.04 2.97 2.91 2khpA17 ASP 71 H -0.05 0.12 0.02 -0.55 8.40 7.94 2khpA17 ASP 71 HA -0.06 0.12 0.36 -0.75 4.63 4.30 2khpA17 ASP 71 HB2 -0.08 0.00 0.12 -0.04 2.71 2.72 2khpA17 ASP 71 HB3 -0.03 0.01 0.03 -0.04 2.70 2.66 2khpA17 ASP 72 H 0.02 -0.04 -0.35 -0.55 8.40 7.49 2khpA17 ASP 72 HA 0.01 0.15 0.37 -0.75 4.63 4.40 2khpA17 ASP 72 HB2 0.01 -0.08 0.02 -0.04 2.71 2.62 2khpA17 ASP 72 HB3 -0.01 0.16 -0.12 -0.04 2.70 2.69 2khpA17 LEU 73 H 0.03 0.58 -0.11 -0.55 8.37 8.33 2khpA17 LEU 73 HA 0.04 -0.00 0.37 -0.75 4.35 4.00 2khpA17 LEU 73 HB2 0.02 0.20 0.15 -0.04 1.64 1.97 2khpA17 LEU 73 HB3 0.17 0.04 0.08 -0.04 1.64 1.89 2khpA17 LEU 73 HG 0.00 -0.02 -0.00 -0.04 1.64 1.58 2khpA17 LEU 73 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 2khpA17 LEU 73 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 2khpA17 TYR 74 H 0.23 0.67 -0.19 -0.55 8.29 8.46 2khpA17 TYR 74 HA -0.00 0.03 0.45 -0.75 4.56 4.28 2khpA17 TYR 74 HB2 -0.01 0.10 0.12 -0.04 3.06 3.24 2khpA17 TYR 74 HB3 -0.00 0.00 -0.03 -0.04 2.98 2.91 2khpA17 TYR 74 HD2 0.00 -0.03 -0.06 -0.04 7.15 7.01 2khpA17 TYR 74 HE2 0.01 0.03 -0.10 -0.04 6.85 6.75 2khpA17 ALA 75 H 0.10 0.40 -0.29 -0.55 8.40 8.06 2khpA17 ALA 75 HA 0.04 0.06 0.51 -0.75 4.34 4.20 2khpA17 ALA 75 HB3 0.02 -0.00 0.12 -0.04 1.41 1.51 2khpA17 LEU 76 H 0.04 0.49 -0.16 -0.55 8.37 8.19 2khpA17 LEU 76 HA 0.01 0.12 0.58 -0.75 4.35 4.31 2khpA17 LEU 76 HB2 0.02 0.13 0.19 -0.04 1.64 1.94 2khpA17 LEU 76 HB3 0.01 -0.19 -0.01 -0.04 1.64 1.41 2khpA17 LEU 76 HG 0.01 -0.01 -0.07 -0.04 1.64 1.52 2khpA17 LEU 76 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 2khpA17 LEU 76 HD23 0.00 0.08 -0.08 -0.04 0.89 0.85 2khpA17 GLU 77 H 0.01 0.69 0.08 -0.55 8.60 8.84 2khpA17 GLU 77 HA -0.02 -0.13 0.43 -0.75 4.29 3.82 2khpA17 GLU 77 HB2 -0.06 -0.00 0.09 -0.04 2.09 2.08 2khpA17 GLU 77 HB3 -0.03 0.09 0.16 -0.04 1.99 2.16 2khpA17 GLU 77 HG2 -0.23 -0.06 0.03 -0.04 2.34 2.05 2khpA17 GLU 77 HG3 -0.08 0.16 0.05 -0.04 2.34 2.42 2khpA17 ASP 78 H -0.02 0.23 -0.71 -0.55 8.40 7.36 2khpA17 ASP 78 HA -0.03 0.04 0.37 -0.75 4.63 4.26 2khpA17 ASP 78 HB2 -0.01 0.20 0.15 -0.04 2.71 3.01 2khpA17 ASP 78 HB3 -0.00 0.09 -0.01 -0.04 2.70 2.73 2khpA17 GLU 79 H -0.01 0.39 -0.37 -0.55 8.60 8.06 2khpA17 GLU 79 HA -0.01 0.18 0.80 -0.75 4.29 4.51 2khpA17 GLU 79 HB2 -0.00 -0.10 0.09 -0.04 2.09 2.04 2khpA17 GLU 79 HB3 -0.00 -0.01 0.10 -0.04 1.99 2.03 2khpA17 GLU 79 HG2 -0.00 -0.02 -0.14 -0.04 2.34 2.14 2khpA17 GLU 79 HG3 0.00 0.11 0.14 -0.04 2.34 2.54 2khpA17 GLY 80 H -0.01 0.20 -0.05 -0.55 8.43 8.03 2khpA17 GLY 80 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.83 2khpA17 GLY 80 HA3 -0.01 0.19 0.56 -0.51 4.01 4.25 2khpA17 LYS 81 H 0.00 0.23 -0.02 -0.55 8.42 8.08 2khpA17 LYS 81 HA 0.00 0.25 0.73 -0.75 4.32 4.55 2khpA17 LYS 81 HB2 0.00 -0.01 0.01 -0.04 1.87 1.84 2khpA17 LYS 81 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 2khpA17 LYS 81 HG2 0.00 0.01 -0.28 -0.04 1.46 1.15 2khpA17 LYS 81 HG3 0.00 0.03 -0.03 -0.04 1.46 1.42 2khpA17 LYS 81 HD2 0.00 0.03 -0.04 -0.04 1.69 1.63 2khpA17 LYS 81 HD3 0.00 -0.06 -0.00 -0.04 1.68 1.58 2khpA17 LYS 81 HE2 0.00 0.02 -0.54 -0.04 2.99 2.43 2khpA17 LYS 81 HE3 0.00 0.09 -0.12 -0.04 2.99 2.92 2khpA17 LEU 82 H 0.00 0.10 -0.09 -0.55 8.37 7.84 2khpA17 LEU 82 HA 0.01 0.08 0.32 -0.75 4.35 4.00 2khpA17 LEU 82 HB2 0.01 -0.04 -0.00 -0.04 1.64 1.56 2khpA17 LEU 82 HB3 0.01 0.07 -0.04 -0.04 1.64 1.64 2khpA17 LEU 82 HG 0.02 -0.00 -0.04 -0.04 1.64 1.57 2khpA17 LEU 82 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2khpA17 LEU 82 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 2khpA17 ASP 83 H 0.01 0.12 -0.42 -0.55 8.40 7.56 2khpA17 ASP 83 HA 0.02 0.09 0.31 -0.75 4.63 4.29 2khpA17 ASP 83 HB2 0.01 -0.01 0.03 -0.04 2.71 2.70 2khpA17 ASP 83 HB3 0.01 0.09 -0.03 -0.04 2.70 2.72 2khpA17 SER 84 H 0.01 0.23 -0.40 -0.55 8.46 7.75 2khpA17 SER 84 HA 0.01 0.14 0.58 -0.75 4.49 4.46 2khpA17 SER 84 HB2 0.01 0.01 0.10 -0.04 3.95 4.04 2khpA17 SER 84 HB3 0.01 0.05 0.05 -0.04 3.93 4.00 2khpA17 LEU 85 H 0.02 0.36 -0.19 -0.55 8.37 8.00 2khpA17 LEU 85 HA 0.02 0.06 0.35 -0.75 4.35 4.03 2khpA17 LEU 85 HB2 0.02 0.04 0.16 -0.04 1.64 1.82 2khpA17 LEU 85 HB3 0.03 -0.02 -0.12 -0.04 1.64 1.49 2khpA17 LEU 85 HG 0.01 0.06 -0.16 -0.04 1.64 1.51 2khpA17 LEU 85 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 2khpA17 LEU 85 HD23 0.02 0.00 -0.25 -0.04 0.89 0.62 2khpA17 LEU 86 H 0.03 0.55 -0.16 -0.55 8.37 8.23 2khpA17 LEU 86 HA 0.04 0.06 0.49 -0.75 4.35 4.19 2khpA17 LEU 86 HB2 0.05 0.01 0.04 -0.04 1.64 1.70 2khpA17 LEU 86 HB3 0.05 -0.08 0.01 -0.04 1.64 1.58 2khpA17 LEU 86 HG 0.03 0.13 0.10 -0.04 1.64 1.86 2khpA17 LEU 86 HD13 0.03 0.03 -0.17 -0.04 0.93 0.78 2khpA17 LEU 86 HD23 0.04 -0.04 -0.10 -0.04 0.89 0.75 2khpA17 LYS 87 H 0.02 0.09 -0.40 -0.55 8.42 7.59 2khpA17 LYS 87 HA 0.02 0.23 0.58 -0.75 4.32 4.39 2khpA17 LYS 87 HB2 0.02 0.19 0.23 -0.04 1.87 2.27 2khpA17 LYS 87 HB3 0.02 -0.04 0.11 -0.04 1.79 1.83 2khpA17 LYS 87 HG2 0.01 -0.10 0.04 -0.04 1.46 1.37 2khpA17 LYS 87 HG3 0.01 0.14 0.10 -0.04 1.46 1.67 2khpA17 LYS 87 HD2 0.01 -0.04 0.10 -0.04 1.69 1.72 2khpA17 LYS 87 HD3 0.02 -0.00 0.09 -0.04 1.68 1.75 2khpA17 LYS 87 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 2khpA17 LYS 87 HE3 0.01 0.06 0.02 -0.04 2.99 3.04 2khpA17 THR 88 H 0.02 0.48 -0.06 -0.55 8.28 8.17 2khpA17 THR 88 HA 0.02 0.21 0.54 -0.75 4.39 4.40 2khpA17 THR 88 HB 0.02 -0.01 -0.03 -0.04 4.32 4.26 2khpA17 THR 88 HG23 0.01 0.00 0.02 -0.04 1.22 1.21 2khpA17 GLY 89 H 0.03 0.20 -0.18 -0.55 8.43 7.93 2khpA17 GLY 89 HA2 0.04 0.08 0.16 -0.51 4.01 3.78 2khpA17 GLY 89 HA3 0.03 0.09 0.55 -0.51 4.01 4.17 2khpA17 LYS 90 H 0.03 0.17 -0.02 -0.55 8.42 8.04 2khpA17 LYS 90 HA 0.03 -0.01 0.41 -0.75 4.32 3.99 2khpA17 LYS 90 HB2 0.02 -0.01 0.01 -0.04 1.87 1.85 2khpA17 LYS 90 HB3 0.02 0.17 -0.13 -0.04 1.79 1.81 2khpA17 LYS 90 HG2 0.02 -0.04 -0.33 -0.04 1.46 1.07 2khpA17 LYS 90 HG3 0.02 0.01 -0.20 -0.04 1.46 1.24 2khpA17 LYS 90 HD2 0.02 0.05 -0.47 -0.04 1.69 1.25 2khpA17 LYS 90 HD3 0.02 -0.11 -0.75 -0.04 1.68 0.80 2khpA17 LYS 90 HE2 0.01 0.14 -0.11 -0.04 2.99 2.99 2khpA17 LYS 90 HE3 0.01 -0.05 -0.14 -0.04 2.99 2.77 2khpA17 LEU 91 H 0.02 0.10 0.07 -0.55 8.37 8.02 2khpA17 LEU 91 HA 0.01 -0.06 0.36 -0.75 4.35 3.91 2khpA17 LEU 91 HB2 0.01 -0.00 0.11 -0.04 1.64 1.72 2khpA17 LEU 91 HB3 0.01 0.12 -0.05 -0.04 1.64 1.68 2khpA17 LEU 91 HG 0.02 -0.06 0.00 -0.04 1.64 1.56 2khpA17 LEU 91 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 2khpA17 LEU 91 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2khpA17 ILE 92 H 0.01 0.00 0.07 -0.55 8.25 7.79 2khpA17 ILE 92 HA 0.01 0.17 0.16 -0.75 4.18 3.76 2khpA17 ILE 92 HB 0.01 -0.04 0.07 -0.04 1.89 1.89 2khpA17 ILE 92 HG12 0.01 -0.06 0.06 -0.04 1.49 1.46 2khpA17 ILE 92 HG13 0.01 -0.00 0.03 -0.04 1.21 1.21 2khpA17 ILE 92 HG23 0.01 0.01 0.03 -0.04 0.93 0.94 2khpA17 ILE 92 HD13 0.01 0.04 -0.02 -0.04 0.88 0.87