============================================================================= 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 -17.817 18.819 -10.887 -99.200 -91.000 TYR 18 0.840 -21.922 30.446 1.332 -99.200 -91.000 PHE 33 1.000 -8.267 21.638 -4.300 -99.200 -91.000 PHE 57 1.000 -22.491 20.606 -1.958 -99.200 -91.000 PHE 61 1.000 -17.678 14.895 -6.437 -99.200 -91.000 HIS 66 0.900 -20.621 14.521 -2.548 -99.200 -91.000 TYR 74 0.840 -14.783 26.321 6.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khpA4 GLY 1 HA2 0.01 -0.04 0.17 -0.51 4.01 3.64 2khpA4 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.62 2khpA4 PRO 2 HA 0.00 0.04 0.41 -0.51 4.44 4.38 2khpA4 PRO 2 HB2 0.00 0.00 0.14 -0.04 2.28 2.39 2khpA4 PRO 2 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 2khpA4 PRO 2 HG2 0.00 0.02 0.14 -0.04 2.03 2.15 2khpA4 PRO 2 HG3 0.00 -0.02 0.09 -0.04 2.03 2.07 2khpA4 PRO 2 HD2 0.00 0.23 0.12 -0.04 3.68 4.00 2khpA4 PRO 2 HD3 0.00 0.04 0.13 -0.04 3.65 3.78 2khpA4 GLY 3 H 0.01 0.31 0.12 -0.55 8.43 8.33 2khpA4 GLY 3 HA2 0.01 0.07 0.55 -0.51 4.01 4.13 2khpA4 GLY 3 HA3 0.01 -0.03 0.30 -0.51 4.01 3.77 2khpA4 SER 4 H 0.01 0.11 0.11 -0.55 8.46 8.14 2khpA4 SER 4 HA 0.01 0.01 0.54 -0.75 4.49 4.30 2khpA4 SER 4 HB2 0.01 -0.05 0.21 -0.04 3.95 4.08 2khpA4 SER 4 HB3 0.01 0.15 0.06 -0.04 3.93 4.11 2khpA4 MET 5 H 0.01 0.16 0.37 -0.55 8.47 8.47 2khpA4 MET 5 HA 0.02 0.32 0.79 -0.75 4.52 4.90 2khpA4 MET 5 HB2 0.02 0.01 -0.05 -0.04 2.15 2.08 2khpA4 MET 5 HB3 0.02 -0.06 0.05 -0.04 2.03 2.01 2khpA4 MET 5 HG2 0.02 0.04 0.11 -0.04 2.63 2.76 2khpA4 MET 5 HG3 0.02 0.15 -0.25 -0.04 2.56 2.43 2khpA4 MET 5 HE3 0.02 -0.00 -0.00 -0.04 2.10 2.07 2khpA4 VAL 6 H 0.03 0.34 0.20 -0.55 8.24 8.26 2khpA4 VAL 6 HA 0.03 0.10 0.81 -0.75 4.13 4.31 2khpA4 VAL 6 HB 0.04 -0.07 0.05 -0.04 2.12 2.10 2khpA4 VAL 6 HG13 0.03 0.07 -0.24 -0.04 0.97 0.79 2khpA4 VAL 6 HG23 0.04 -0.00 -0.18 -0.04 0.95 0.76 2khpA4 ASP 7 H 0.04 0.14 0.16 -0.55 8.40 8.18 2khpA4 ASP 7 HA 0.05 0.04 0.53 -0.75 4.63 4.50 2khpA4 ASP 7 HB2 0.04 0.01 0.20 -0.04 2.71 2.91 2khpA4 ASP 7 HB3 0.05 0.01 -0.00 -0.04 2.70 2.72 2khpA4 VAL 8 H 0.09 0.17 0.32 -0.55 8.24 8.26 2khpA4 VAL 8 HA 0.11 0.27 1.05 -0.75 4.13 4.81 2khpA4 VAL 8 HB 0.17 0.04 0.29 -0.04 2.12 2.57 2khpA4 VAL 8 HG13 0.11 -0.01 -0.15 -0.04 0.97 0.88 2khpA4 VAL 8 HG23 0.09 0.05 0.04 -0.04 0.95 1.09 2khpA4 ILE 9 H 0.17 0.70 0.36 -0.55 8.25 8.93 2khpA4 ILE 9 HA 0.19 0.15 1.09 -0.75 4.18 4.86 2khpA4 ILE 9 HB 0.41 -0.04 0.09 -0.04 1.89 2.30 2khpA4 ILE 9 HG12 0.14 0.03 -0.22 -0.04 1.49 1.39 2khpA4 ILE 9 HG13 0.14 0.05 -0.34 -0.04 1.21 1.02 2khpA4 ILE 9 HG23 0.32 0.02 -0.05 -0.04 0.93 1.18 2khpA4 ILE 9 HD13 0.08 -0.00 -0.08 -0.04 0.88 0.84 2khpA4 ILE 10 H 0.16 0.82 0.32 -0.55 8.25 8.99 2khpA4 ILE 10 HA -0.16 0.34 1.18 -0.75 4.18 4.78 2khpA4 ILE 10 HB -0.36 -0.01 -0.14 -0.04 1.89 1.33 2khpA4 ILE 10 HG12 -0.20 -0.10 -0.28 -0.04 1.49 0.87 2khpA4 ILE 10 HG13 -0.24 0.16 0.02 -0.04 1.21 1.11 2khpA4 ILE 10 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.72 2khpA4 ILE 10 HD13 -0.45 -0.03 -0.19 -0.04 0.88 0.18 2khpA4 TYR 11 H -0.12 0.66 0.37 -0.55 8.29 8.66 2khpA4 TYR 11 HA -0.03 0.39 1.09 -0.75 4.56 5.26 2khpA4 TYR 11 HB2 -0.14 0.01 0.17 -0.04 3.06 3.05 2khpA4 TYR 11 HB3 -0.07 -0.06 0.04 -0.04 2.98 2.85 2khpA4 TYR 11 HD2 0.10 -0.05 -0.29 -0.04 7.15 6.87 2khpA4 TYR 11 HE2 0.08 -0.00 -0.09 -0.04 6.85 6.80 2khpA4 THR 12 H -0.13 0.76 0.38 -0.55 8.28 8.74 2khpA4 THR 12 HA -0.06 0.07 0.68 -0.75 4.39 4.33 2khpA4 THR 12 HB -0.09 0.02 -0.09 -0.04 4.32 4.12 2khpA4 THR 12 HG23 -0.05 0.02 -0.19 -0.04 1.22 0.96 2khpA4 ARG 13 H -0.03 0.14 0.14 -0.55 8.46 8.16 2khpA4 ARG 13 HA -0.04 0.22 0.99 -0.75 4.34 4.76 2khpA4 ARG 13 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.88 2khpA4 ARG 13 HB3 -0.01 -0.12 0.07 -0.04 1.80 1.71 2khpA4 ARG 13 HG2 0.01 0.02 -0.08 -0.04 1.67 1.59 2khpA4 ARG 13 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.56 2khpA4 ARG 13 HD2 0.00 -0.02 -0.25 -0.04 3.22 2.92 2khpA4 ARG 13 HD3 0.02 0.05 -0.07 -0.04 3.22 3.17 2khpA4 PRO 14 HA -0.02 0.14 0.41 -0.51 4.44 4.46 2khpA4 PRO 14 HB2 -0.01 0.08 0.04 -0.04 2.28 2.34 2khpA4 PRO 14 HB3 -0.02 0.06 0.10 -0.04 2.02 2.13 2khpA4 PRO 14 HG2 -0.01 0.06 -0.00 -0.04 2.03 2.04 2khpA4 PRO 14 HG3 -0.02 0.09 0.05 -0.04 2.03 2.11 2khpA4 PRO 14 HD2 -0.02 0.04 0.21 -0.04 3.68 3.87 2khpA4 PRO 14 HD3 -0.03 0.17 0.20 -0.04 3.65 3.95 2khpA4 GLY 15 H -0.02 -0.02 -0.60 -0.55 8.43 7.25 2khpA4 GLY 15 HA2 -0.03 0.27 0.84 -0.51 4.01 4.58 2khpA4 GLY 15 HA3 -0.02 0.03 0.29 -0.51 4.01 3.81 2khpA4 CYS 16 H -0.04 0.35 -0.31 -0.55 8.50 7.95 2khpA4 CYS 16 HA -0.06 0.27 0.91 -0.75 4.58 4.94 2khpA4 CYS 16 HB2 0.00 0.07 -0.12 -0.04 2.97 2.88 2khpA4 CYS 16 HB3 -0.02 0.02 0.16 -0.04 2.97 3.09 2khpA4 PRO 17 HA -0.11 0.15 0.48 -0.51 4.44 4.45 2khpA4 PRO 17 HB2 -0.33 0.07 0.01 -0.04 2.28 1.98 2khpA4 PRO 17 HB3 -0.19 0.11 0.09 -0.04 2.02 1.99 2khpA4 PRO 17 HG2 -1.10 -0.08 0.18 -0.04 2.03 0.98 2khpA4 PRO 17 HG3 -0.39 0.15 0.09 -0.04 2.03 1.83 2khpA4 PRO 17 HD2 -0.24 0.13 0.26 -0.04 3.68 3.79 2khpA4 PRO 17 HD3 -0.17 0.25 0.02 -0.04 3.65 3.72 2khpA4 TYR 18 H -0.55 0.23 0.06 -0.55 8.29 7.49 2khpA4 TYR 18 HA -0.07 0.11 0.38 -0.75 4.56 4.23 2khpA4 TYR 18 HB2 -0.02 0.02 0.07 -0.04 3.06 3.09 2khpA4 TYR 18 HB3 -0.07 -0.03 0.14 -0.04 2.98 2.99 2khpA4 TYR 18 HD2 -0.03 0.02 0.07 -0.04 7.15 7.17 2khpA4 TYR 18 HE2 -0.01 0.05 0.04 -0.04 6.85 6.89 2khpA4 CYS 19 H 0.00 0.06 -0.83 -0.55 8.50 7.18 2khpA4 CYS 19 HA -0.04 0.05 0.50 -0.75 4.58 4.33 2khpA4 CYS 19 HB2 -0.03 0.30 0.13 -0.04 2.97 3.33 2khpA4 CYS 19 HB3 -0.06 0.03 0.01 -0.04 2.97 2.91 2khpA4 ALA 20 H -0.02 0.36 0.03 -0.55 8.40 8.21 2khpA4 ALA 20 HA 0.01 0.03 0.36 -0.75 4.34 3.98 2khpA4 ALA 20 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 2khpA4 ARG 21 H 0.01 0.36 -0.36 -0.55 8.46 7.92 2khpA4 ARG 21 HA 0.08 0.05 0.34 -0.75 4.34 4.06 2khpA4 ARG 21 HB2 0.01 0.08 0.10 -0.04 1.90 2.05 2khpA4 ARG 21 HB3 0.08 0.01 -0.04 -0.04 1.80 1.81 2khpA4 ARG 21 HG2 0.05 0.02 -0.00 -0.04 1.67 1.69 2khpA4 ARG 21 HG3 0.06 -0.01 -0.01 -0.04 1.67 1.67 2khpA4 ARG 21 HD2 0.23 0.00 0.02 -0.04 3.22 3.43 2khpA4 ARG 21 HD3 0.09 -0.00 -0.01 -0.04 3.22 3.26 2khpA4 ALA 22 H 0.01 0.31 -0.19 -0.55 8.40 7.99 2khpA4 ALA 22 HA 0.11 0.02 0.36 -0.75 4.34 4.07 2khpA4 ALA 22 HB3 -0.06 0.01 -0.01 -0.04 1.41 1.31 2khpA4 LYS 23 H -0.03 0.49 -0.18 -0.55 8.42 8.15 2khpA4 LYS 23 HA -0.20 0.04 0.32 -0.75 4.32 3.72 2khpA4 LYS 23 HB2 0.05 0.05 0.14 -0.04 1.87 2.07 2khpA4 LYS 23 HB3 0.20 0.02 -0.05 -0.04 1.79 1.91 2khpA4 LYS 23 HG2 -0.21 -0.04 -0.09 -0.04 1.46 1.07 2khpA4 LYS 23 HG3 -0.04 -0.01 -0.20 -0.04 1.46 1.17 2khpA4 LYS 23 HD2 0.16 0.04 -0.10 -0.04 1.69 1.74 2khpA4 LYS 23 HD3 -0.02 -0.05 -0.15 -0.04 1.68 1.42 2khpA4 LYS 23 HE2 0.06 -0.02 -0.09 -0.04 2.99 2.91 2khpA4 LYS 23 HE3 0.19 0.04 -0.08 -0.04 2.99 3.10 2khpA4 ALA 24 H 0.07 0.75 0.00 -0.55 8.40 8.68 2khpA4 ALA 24 HA 0.09 0.02 0.35 -0.75 4.34 4.05 2khpA4 ALA 24 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 2khpA4 LEU 25 H 0.09 0.59 -0.16 -0.55 8.37 8.34 2khpA4 LEU 25 HA 0.04 0.01 0.38 -0.75 4.35 4.02 2khpA4 LEU 25 HB2 0.12 0.14 0.13 -0.04 1.64 1.99 2khpA4 LEU 25 HB3 0.08 0.05 0.04 -0.04 1.64 1.77 2khpA4 LEU 25 HG -0.05 -0.01 0.05 -0.04 1.64 1.59 2khpA4 LEU 25 HD13 -0.25 -0.01 -0.05 -0.04 0.93 0.57 2khpA4 LEU 25 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.68 2khpA4 LEU 26 H 0.08 0.53 -0.29 -0.55 8.37 8.14 2khpA4 LEU 26 HA 0.08 -0.04 0.42 -0.75 4.35 4.05 2khpA4 LEU 26 HB2 0.01 0.18 0.19 -0.04 1.64 1.98 2khpA4 LEU 26 HB3 0.34 0.07 -0.08 -0.04 1.64 1.93 2khpA4 LEU 26 HG -0.02 -0.04 -0.02 -0.04 1.64 1.51 2khpA4 LEU 26 HD13 -0.28 -0.02 -0.16 -0.04 0.93 0.43 2khpA4 LEU 26 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.87 2khpA4 ALA 27 H 0.19 0.50 -0.21 -0.55 8.40 8.34 2khpA4 ALA 27 HA 0.08 0.09 0.42 -0.75 4.34 4.17 2khpA4 ALA 27 HB3 0.06 0.00 0.04 -0.04 1.41 1.47 2khpA4 ARG 28 H 0.06 0.39 -0.33 -0.55 8.46 8.03 2khpA4 ARG 28 HA 0.02 0.00 0.35 -0.75 4.34 3.96 2khpA4 ARG 28 HB2 0.03 0.04 0.19 -0.04 1.90 2.11 2khpA4 ARG 28 HB3 0.02 0.01 0.10 -0.04 1.80 1.88 2khpA4 ARG 28 HG2 0.00 -0.00 -0.05 -0.04 1.67 1.58 2khpA4 ARG 28 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 2khpA4 ARG 28 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.12 2khpA4 ARG 28 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 2khpA4 LYS 29 H 0.04 0.27 -0.20 -0.55 8.42 7.97 2khpA4 LYS 29 HA 0.01 0.07 0.45 -0.75 4.32 4.10 2khpA4 LYS 29 HB2 0.02 -0.01 0.08 -0.04 1.87 1.91 2khpA4 LYS 29 HB3 0.02 -0.03 0.08 -0.04 1.79 1.83 2khpA4 LYS 29 HG2 0.05 0.17 0.06 -0.04 1.46 1.71 2khpA4 LYS 29 HG3 0.04 -0.01 -0.21 -0.04 1.46 1.24 2khpA4 LYS 29 HD2 0.04 0.00 0.02 -0.04 1.69 1.71 2khpA4 LYS 29 HD3 0.06 0.01 0.00 -0.04 1.68 1.71 2khpA4 LYS 29 HE2 0.03 -0.10 -0.24 -0.04 2.99 2.64 2khpA4 LYS 29 HE3 0.03 0.05 -0.09 -0.04 2.99 2.94 2khpA4 GLY 30 H 0.03 0.16 -0.71 -0.55 8.43 7.36 2khpA4 GLY 30 HA2 -0.00 0.08 0.24 -0.51 4.01 3.83 2khpA4 GLY 30 HA3 0.00 0.12 0.69 -0.51 4.01 4.31 2khpA4 ALA 31 H 0.05 0.16 -0.07 -0.55 8.40 8.00 2khpA4 ALA 31 HA 0.04 0.04 0.46 -0.75 4.34 4.13 2khpA4 ALA 31 HB3 0.11 0.02 0.02 -0.04 1.41 1.52 2khpA4 GLU 32 H 0.00 0.15 0.22 -0.55 8.60 8.43 2khpA4 GLU 32 HA -0.26 0.06 0.51 -0.75 4.29 3.85 2khpA4 GLU 32 HB2 -0.10 -0.04 0.05 -0.04 2.09 1.96 2khpA4 GLU 32 HB3 -0.06 0.08 0.11 -0.04 1.99 2.08 2khpA4 GLU 32 HG2 0.01 -0.01 0.15 -0.04 2.34 2.45 2khpA4 GLU 32 HG3 -0.00 -0.04 -0.14 -0.04 2.34 2.12 2khpA4 PHE 33 H -0.56 0.21 0.17 -0.55 8.34 7.61 2khpA4 PHE 33 HA 0.03 0.18 0.70 -0.75 4.62 4.77 2khpA4 PHE 33 HB2 0.03 -0.05 -0.25 -0.04 3.15 2.84 2khpA4 PHE 33 HB3 0.02 0.10 -0.30 -0.04 3.06 2.84 2khpA4 PHE 33 HD2 0.01 0.07 -0.44 -0.04 7.28 6.87 2khpA4 PHE 33 HE2 0.00 -0.02 -0.12 -0.04 7.38 7.20 2khpA4 PHE 33 HZ 0.00 -0.04 -0.07 -0.04 7.32 7.16 2khpA4 ASN 34 H 0.20 0.83 0.33 -0.55 8.53 9.34 2khpA4 ASN 34 HA 0.08 0.05 0.66 -0.75 4.76 4.79 2khpA4 ASN 34 HB2 0.10 0.09 0.20 -0.04 2.88 3.22 2khpA4 ASN 34 HB3 0.13 -0.09 0.20 -0.04 2.79 3.00 2khpA4 ASN 34 HD21 0.09 -0.03 -0.04 -0.04 7.03 7.01 2khpA4 ASN 34 HD22 0.05 -0.01 -0.03 -0.04 7.74 7.71 2khpA4 GLU 35 H 0.09 0.17 0.25 -0.55 8.60 8.57 2khpA4 GLU 35 HA 0.14 0.13 0.72 -0.75 4.29 4.52 2khpA4 GLU 35 HB2 0.20 0.03 0.06 -0.04 2.09 2.34 2khpA4 GLU 35 HB3 0.06 -0.01 0.19 -0.04 1.99 2.18 2khpA4 GLU 35 HG2 0.00 -0.02 -0.35 -0.04 2.34 1.92 2khpA4 GLU 35 HG3 0.04 -0.02 -0.08 -0.04 2.34 2.25 2khpA4 ILE 36 H -0.04 0.61 0.44 -0.55 8.25 8.70 2khpA4 ILE 36 HA -0.12 0.12 0.95 -0.75 4.18 4.37 2khpA4 ILE 36 HB -0.38 0.03 0.03 -0.04 1.89 1.53 2khpA4 ILE 36 HG12 0.01 0.05 -0.14 -0.04 1.49 1.37 2khpA4 ILE 36 HG13 0.08 0.02 -0.54 -0.04 1.21 0.72 2khpA4 ILE 36 HG23 -0.34 0.03 -0.02 -0.04 0.93 0.56 2khpA4 ILE 36 HD13 0.23 -0.01 -0.08 -0.04 0.88 0.98 2khpA4 ASP 37 H -0.21 0.16 0.20 -0.55 8.40 8.00 2khpA4 ASP 37 HA -0.20 0.43 0.94 -0.75 4.63 5.05 2khpA4 ASP 37 HB2 -0.09 -0.02 0.05 -0.04 2.71 2.61 2khpA4 ASP 37 HB3 -0.08 -0.09 0.16 -0.04 2.70 2.65 2khpA4 ALA 38 H -0.09 0.08 0.12 -0.55 8.40 7.96 2khpA4 ALA 38 HA 0.06 0.25 0.82 -0.75 4.34 4.71 2khpA4 ALA 38 HB3 0.21 0.06 -0.13 -0.04 1.41 1.51 2khpA4 SER 39 H -0.00 -0.01 0.11 -0.55 8.46 8.01 2khpA4 SER 39 HA 0.03 0.17 0.35 -0.75 4.49 4.28 2khpA4 SER 39 HB2 -0.00 -0.10 0.11 -0.04 3.95 3.92 2khpA4 SER 39 HB3 0.01 0.10 0.01 -0.04 3.93 4.00 2khpA4 ALA 40 H -0.01 -0.08 -0.68 -0.55 8.40 7.07 2khpA4 ALA 40 HA -0.00 0.05 0.29 -0.75 4.34 3.93 2khpA4 ALA 40 HB3 -0.02 0.01 -0.06 -0.04 1.41 1.31 2khpA4 THR 41 H 0.02 0.31 -0.32 -0.55 8.28 7.74 2khpA4 THR 41 HA 0.02 0.28 0.83 -0.75 4.39 4.76 2khpA4 THR 41 HB 0.03 -0.23 0.06 -0.04 4.32 4.14 2khpA4 THR 41 HG23 0.02 0.04 -0.02 -0.04 1.22 1.21 2khpA4 PRO 42 HA 0.03 0.16 0.45 -0.51 4.44 4.56 2khpA4 PRO 42 HB2 0.02 0.06 -0.00 -0.04 2.28 2.31 2khpA4 PRO 42 HB3 0.02 0.09 0.11 -0.04 2.02 2.19 2khpA4 PRO 42 HG2 0.02 -0.04 0.14 -0.04 2.03 2.11 2khpA4 PRO 42 HG3 0.01 0.12 0.10 -0.04 2.03 2.22 2khpA4 PRO 42 HD2 0.02 0.08 0.27 -0.04 3.68 4.00 2khpA4 PRO 42 HD3 0.02 0.25 0.20 -0.04 3.65 4.08 2khpA4 GLU 43 H 0.03 0.18 -0.01 -0.55 8.60 8.24 2khpA4 GLU 43 HA 0.03 0.14 0.51 -0.75 4.29 4.21 2khpA4 GLU 43 HB2 0.02 0.04 0.12 -0.04 2.09 2.23 2khpA4 GLU 43 HB3 0.03 0.00 0.06 -0.04 1.99 2.04 2khpA4 GLU 43 HG2 0.01 -0.04 0.00 -0.04 2.34 2.28 2khpA4 GLU 43 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 2khpA4 LEU 44 H 0.05 0.08 -0.14 -0.55 8.37 7.82 2khpA4 LEU 44 HA 0.10 0.08 0.35 -0.75 4.35 4.13 2khpA4 LEU 44 HB2 0.08 -0.01 0.12 -0.04 1.64 1.79 2khpA4 LEU 44 HB3 0.21 0.04 0.08 -0.04 1.64 1.92 2khpA4 LEU 44 HG 0.07 -0.06 0.04 -0.04 1.64 1.66 2khpA4 LEU 44 HD13 0.06 0.01 0.02 -0.04 0.93 0.98 2khpA4 LEU 44 HD23 0.19 0.01 0.04 -0.04 0.89 1.09 2khpA4 ARG 45 H 0.07 0.28 -0.49 -0.55 8.46 7.78 2khpA4 ARG 45 HA 0.13 0.01 0.57 -0.75 4.34 4.29 2khpA4 ARG 45 HB2 0.07 0.18 -0.20 -0.04 1.90 1.91 2khpA4 ARG 45 HB3 0.06 0.10 0.03 -0.04 1.80 1.95 2khpA4 ARG 45 HG2 0.08 0.06 0.03 -0.04 1.67 1.79 2khpA4 ARG 45 HG3 0.09 -0.15 -0.03 -0.04 1.67 1.53 2khpA4 ARG 45 HD2 0.05 -0.07 -0.04 -0.04 3.22 3.12 2khpA4 ARG 45 HD3 0.04 0.00 -0.06 -0.04 3.22 3.16 2khpA4 ALA 46 H 0.05 0.24 -0.26 -0.55 8.40 7.88 2khpA4 ALA 46 HA 0.04 0.07 0.51 -0.75 4.34 4.21 2khpA4 ALA 46 HB3 0.03 -0.02 0.17 -0.04 1.41 1.55 2khpA4 GLU 47 H 0.03 0.73 0.08 -0.55 8.60 8.90 2khpA4 GLU 47 HA 0.01 0.06 0.37 -0.75 4.29 3.97 2khpA4 GLU 47 HB2 -0.04 0.01 0.01 -0.04 2.09 2.03 2khpA4 GLU 47 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.99 2khpA4 GLU 47 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 2khpA4 GLU 47 HG3 -0.06 -0.00 -0.10 -0.04 2.34 2.14 2khpA4 MET 48 H 0.05 0.19 -0.57 -0.55 8.47 7.59 2khpA4 MET 48 HA 0.05 0.11 0.53 -0.75 4.52 4.45 2khpA4 MET 48 HB2 0.11 0.20 0.21 -0.04 2.15 2.63 2khpA4 MET 48 HB3 0.15 -0.03 -0.01 -0.04 2.03 2.09 2khpA4 MET 48 HG2 0.01 -0.06 0.00 -0.04 2.63 2.54 2khpA4 MET 48 HG3 0.02 -0.03 0.02 -0.04 2.56 2.53 2khpA4 MET 48 HE3 -0.97 -0.01 -0.07 -0.04 2.10 1.01 2khpA4 GLN 49 H 0.10 0.68 0.03 -0.55 8.47 8.74 2khpA4 GLN 49 HA 0.16 -0.10 0.43 -0.75 4.36 4.10 2khpA4 GLN 49 HB2 0.08 0.32 0.22 -0.04 2.15 2.73 2khpA4 GLN 49 HB3 0.10 0.01 0.29 -0.04 2.02 2.39 2khpA4 GLN 49 HG2 0.06 0.09 0.30 -0.04 2.40 2.80 2khpA4 GLN 49 HG3 0.04 -0.09 -0.19 -0.04 2.39 2.11 2khpA4 GLN 49 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 2khpA4 GLN 49 HE22 0.03 -0.11 -0.00 -0.04 7.69 7.58 2khpA4 GLU 50 H 0.06 0.35 -0.62 -0.55 8.60 7.84 2khpA4 GLU 50 HA 0.02 0.02 0.44 -0.75 4.29 4.02 2khpA4 GLU 50 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 2khpA4 GLU 50 HB3 0.02 0.09 0.06 -0.04 1.99 2.12 2khpA4 GLU 50 HG2 0.01 -0.06 -0.03 -0.04 2.34 2.21 2khpA4 GLU 50 HG3 0.01 0.02 -0.19 -0.04 2.34 2.15 2khpA4 ARG 51 H 0.08 0.36 -0.41 -0.55 8.46 7.93 2khpA4 ARG 51 HA 0.06 0.10 0.55 -0.75 4.34 4.29 2khpA4 ARG 51 HB2 0.19 0.11 0.14 -0.04 1.90 2.31 2khpA4 ARG 51 HB3 0.21 -0.05 0.02 -0.04 1.80 1.93 2khpA4 ARG 51 HG2 0.05 -0.05 0.02 -0.04 1.67 1.64 2khpA4 ARG 51 HG3 0.04 0.21 0.09 -0.04 1.67 1.97 2khpA4 ARG 51 HD2 -0.02 0.03 0.04 -0.04 3.22 3.22 2khpA4 ARG 51 HD3 -0.02 -0.06 0.00 -0.04 3.22 3.10 2khpA4 SER 52 H 0.07 0.20 -0.15 -0.55 8.46 8.03 2khpA4 SER 52 HA -0.21 0.11 0.55 -0.75 4.49 4.19 2khpA4 SER 52 HB2 -0.15 0.04 0.02 -0.04 3.95 3.82 2khpA4 SER 52 HB3 -0.31 -0.06 -0.12 -0.04 3.93 3.40 2khpA4 GLY 53 H -0.02 0.51 -0.06 -0.55 8.43 8.31 2khpA4 GLY 53 HA2 -0.02 0.05 0.27 -0.51 4.01 3.80 2khpA4 GLY 53 HA3 -0.05 0.10 0.55 -0.51 4.01 4.10 2khpA4 ARG 54 H -0.02 0.28 0.07 -0.55 8.46 8.24 2khpA4 ARG 54 HA -0.01 0.16 0.58 -0.75 4.34 4.31 2khpA4 ARG 54 HB2 -0.07 -0.06 -0.24 -0.04 1.90 1.49 2khpA4 ARG 54 HB3 -0.02 -0.15 0.05 -0.04 1.80 1.64 2khpA4 ARG 54 HG2 -0.10 0.15 -0.81 -0.04 1.67 0.88 2khpA4 ARG 54 HG3 -0.10 -0.08 -0.15 -0.04 1.67 1.30 2khpA4 ARG 54 HD2 -0.03 -0.13 0.05 -0.04 3.22 3.07 2khpA4 ARG 54 HD3 -0.03 0.17 0.26 -0.04 3.22 3.58 2khpA4 ASN 55 H 0.02 0.12 0.09 -0.55 8.53 8.21 2khpA4 ASN 55 HA 0.04 0.08 0.36 -0.75 4.76 4.48 2khpA4 ASN 55 HB2 0.05 0.04 0.06 -0.04 2.88 2.99 2khpA4 ASN 55 HB3 0.03 0.04 0.13 -0.04 2.79 2.96 2khpA4 ASN 55 HD21 0.08 0.08 0.14 -0.04 7.03 7.29 2khpA4 ASN 55 HD22 0.08 0.04 0.09 -0.04 7.74 7.91 2khpA4 THR 56 H 0.09 0.14 -0.01 -0.55 8.28 7.95 2khpA4 THR 56 HA 0.16 0.15 0.54 -0.75 4.39 4.49 2khpA4 THR 56 HB 0.09 -0.07 -0.06 -0.04 4.32 4.24 2khpA4 THR 56 HG23 0.09 0.01 0.01 -0.04 1.22 1.29 2khpA4 PHE 57 H 0.34 0.29 0.09 -0.55 8.34 8.51 2khpA4 PHE 57 HA 0.05 0.10 0.72 -0.75 4.62 4.73 2khpA4 PHE 57 HB2 -0.00 -0.06 0.09 -0.04 3.15 3.13 2khpA4 PHE 57 HB3 0.01 -0.03 -0.29 -0.04 3.06 2.71 2khpA4 PHE 57 HD2 0.00 -0.16 -0.06 -0.04 7.28 7.03 2khpA4 PHE 57 HE2 0.03 -0.12 -0.29 -0.04 7.38 6.95 2khpA4 PHE 57 HZ 0.09 -0.00 -0.17 -0.04 7.32 7.20 2khpA4 PRO 58 HA -0.30 0.36 0.66 -0.51 4.44 4.64 2khpA4 PRO 58 HB2 -0.24 0.09 0.00 -0.04 2.28 2.09 2khpA4 PRO 58 HB3 -0.15 -0.04 0.14 -0.04 2.02 1.94 2khpA4 PRO 58 HG2 -0.11 -0.29 0.25 -0.04 2.03 1.84 2khpA4 PRO 58 HG3 -0.03 0.11 -0.09 -0.04 2.03 1.98 2khpA4 PRO 58 HD2 0.18 0.07 0.23 -0.04 3.68 4.12 2khpA4 PRO 58 HD3 0.05 0.08 0.12 -0.04 3.65 3.86 2khpA4 GLN 59 H -0.37 0.50 0.44 -0.55 8.47 8.49 2khpA4 GLN 59 HA -0.47 0.37 1.00 -0.75 4.36 4.51 2khpA4 GLN 59 HB2 -0.30 -0.02 0.21 -0.04 2.15 1.99 2khpA4 GLN 59 HB3 -1.20 -0.00 -0.03 -0.04 2.02 0.75 2khpA4 GLN 59 HG2 -0.14 0.02 -0.04 -0.04 2.40 2.20 2khpA4 GLN 59 HG3 0.10 0.05 -0.08 -0.04 2.39 2.42 2khpA4 GLN 59 HE21 -0.43 -0.00 -0.04 -0.04 6.97 6.45 2khpA4 GLN 59 HE22 0.11 -0.11 -0.06 -0.04 7.69 7.59 2khpA4 ILE 60 H -0.20 0.37 0.24 -0.55 8.25 8.11 2khpA4 ILE 60 HA -0.31 0.25 1.03 -0.75 4.18 4.40 2khpA4 ILE 60 HB -0.11 -0.25 0.08 -0.04 1.89 1.57 2khpA4 ILE 60 HG12 -0.15 -0.00 -0.18 -0.04 1.49 1.13 2khpA4 ILE 60 HG13 -0.25 0.08 -0.19 -0.04 1.21 0.82 2khpA4 ILE 60 HG23 -0.06 0.01 -0.19 -0.04 0.93 0.65 2khpA4 ILE 60 HD13 -0.21 -0.04 -0.52 -0.04 0.88 0.07 2khpA4 PHE 61 H -0.28 0.79 0.27 -0.55 8.34 8.57 2khpA4 PHE 61 HA 0.09 0.09 0.89 -0.75 4.62 4.93 2khpA4 PHE 61 HB2 0.00 -0.03 0.22 -0.04 3.15 3.30 2khpA4 PHE 61 HB3 -0.01 0.08 -0.05 -0.04 3.06 3.04 2khpA4 PHE 61 HD2 -0.09 0.01 -0.14 -0.04 7.28 7.02 2khpA4 PHE 61 HE2 -0.84 0.00 -0.12 -0.04 7.38 6.38 2khpA4 PHE 61 HZ -0.45 -0.01 -0.07 -0.04 7.32 6.75 2khpA4 ILE 62 H 0.17 0.47 0.27 -0.55 8.25 8.61 2khpA4 ILE 62 HA 0.10 0.16 0.96 -0.75 4.18 4.64 2khpA4 ILE 62 HB 0.07 -0.05 0.04 -0.04 1.89 1.90 2khpA4 ILE 62 HG12 0.06 0.08 -0.21 -0.04 1.49 1.37 2khpA4 ILE 62 HG13 0.04 -0.09 -0.40 -0.04 1.21 0.72 2khpA4 ILE 62 HG23 0.05 -0.03 -0.29 -0.04 0.93 0.62 2khpA4 ILE 62 HD13 0.03 -0.02 -0.18 -0.04 0.88 0.67 2khpA4 GLY 63 H 0.08 0.31 0.06 -0.55 8.43 8.33 2khpA4 GLY 63 HA2 0.04 -0.02 0.41 -0.51 4.01 3.94 2khpA4 GLY 63 HA3 0.04 0.29 0.63 -0.51 4.01 4.46 2khpA4 SER 64 H 0.04 0.43 0.41 -0.55 8.46 8.79 2khpA4 SER 64 HA 0.02 0.17 0.87 -0.75 4.49 4.79 2khpA4 SER 64 HB2 0.02 -0.00 -0.00 -0.04 3.95 3.92 2khpA4 SER 64 HB3 0.02 -0.01 0.09 -0.04 3.93 4.00 2khpA4 VAL 65 H 0.07 0.58 0.11 -0.55 8.24 8.45 2khpA4 VAL 65 HA 0.08 0.18 0.94 -0.75 4.13 4.58 2khpA4 VAL 65 HB 0.07 0.04 -0.00 -0.04 2.12 2.18 2khpA4 VAL 65 HG13 0.06 -0.02 -0.05 -0.04 0.97 0.91 2khpA4 VAL 65 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 2khpA4 HIS 66 H 0.18 0.20 0.08 -0.55 8.41 8.32 2khpA4 HIS 66 HA 0.23 0.11 0.88 -0.75 4.63 5.10 2khpA4 HIS 66 HB2 0.23 0.02 -0.04 -0.04 3.26 3.43 2khpA4 HIS 66 HB3 0.12 0.03 0.15 -0.04 3.20 3.45 2khpA4 HIS 66 HD2 -0.06 0.09 -0.28 -0.04 6.97 6.68 2khpA4 HIS 66 HE1 0.31 0.01 -0.13 -0.04 7.75 7.90 2khpA4 VAL 67 H 0.14 0.40 0.25 -0.55 8.24 8.48 2khpA4 VAL 67 HA -0.02 0.02 0.32 -0.75 4.13 3.70 2khpA4 VAL 67 HB -0.02 0.02 0.24 -0.04 2.12 2.31 2khpA4 VAL 67 HG13 -0.02 -0.04 -0.20 -0.04 0.97 0.67 2khpA4 VAL 67 HG23 0.03 0.01 -0.05 -0.04 0.95 0.89 2khpA4 GLY 68 H -0.09 0.17 0.09 -0.55 8.43 8.05 2khpA4 GLY 68 HA2 -0.18 0.14 0.26 -0.51 4.01 3.72 2khpA4 GLY 68 HA3 -0.03 -0.02 0.62 -0.51 4.01 4.07 2khpA4 GLY 69 H 0.11 -0.07 0.11 -0.55 8.43 8.03 2khpA4 GLY 69 HA2 -0.16 0.33 0.75 -0.51 4.01 4.42 2khpA4 GLY 69 HA3 0.14 0.03 0.47 -0.51 4.01 4.13 2khpA4 CYS 70 H 0.02 0.23 0.19 -0.55 8.50 8.40 2khpA4 CYS 70 HA -0.10 0.12 0.47 -0.75 4.58 4.31 2khpA4 CYS 70 HB2 -0.34 0.05 0.10 -0.04 2.97 2.74 2khpA4 CYS 70 HB3 -0.07 0.24 0.21 -0.04 2.97 3.31 2khpA4 ASP 71 H -0.03 0.07 -0.10 -0.55 8.40 7.79 2khpA4 ASP 71 HA -0.05 0.17 0.47 -0.75 4.63 4.46 2khpA4 ASP 71 HB2 -0.07 0.03 0.10 -0.04 2.71 2.72 2khpA4 ASP 71 HB3 -0.03 -0.04 0.09 -0.04 2.70 2.67 2khpA4 ASP 72 H 0.02 -0.07 -0.14 -0.55 8.40 7.66 2khpA4 ASP 72 HA 0.01 0.16 0.40 -0.75 4.63 4.44 2khpA4 ASP 72 HB2 0.00 -0.26 0.02 -0.04 2.71 2.44 2khpA4 ASP 72 HB3 -0.01 0.09 -0.21 -0.04 2.70 2.52 2khpA4 LEU 73 H 0.03 0.55 -0.23 -0.55 8.37 8.17 2khpA4 LEU 73 HA 0.04 0.04 0.40 -0.75 4.35 4.07 2khpA4 LEU 73 HB2 0.01 0.11 0.04 -0.04 1.64 1.76 2khpA4 LEU 73 HB3 0.13 0.01 0.09 -0.04 1.64 1.82 2khpA4 LEU 73 HG 0.02 0.02 -0.03 -0.04 1.64 1.62 2khpA4 LEU 73 HD13 0.16 0.01 -0.22 -0.04 0.93 0.85 2khpA4 LEU 73 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2khpA4 TYR 74 H 0.22 0.46 -0.21 -0.55 8.29 8.21 2khpA4 TYR 74 HA -0.00 0.06 0.45 -0.75 4.56 4.31 2khpA4 TYR 74 HB2 -0.01 0.19 0.24 -0.04 3.06 3.43 2khpA4 TYR 74 HB3 -0.00 -0.01 -0.01 -0.04 2.98 2.92 2khpA4 TYR 74 HD2 0.00 -0.06 -0.06 -0.04 7.15 6.99 2khpA4 TYR 74 HE2 0.01 0.01 -0.10 -0.04 6.85 6.74 2khpA4 ALA 75 H 0.10 0.38 -0.31 -0.55 8.40 8.03 2khpA4 ALA 75 HA 0.04 0.08 0.49 -0.75 4.34 4.21 2khpA4 ALA 75 HB3 0.02 -0.00 0.09 -0.04 1.41 1.49 2khpA4 LEU 76 H 0.04 0.44 -0.24 -0.55 8.37 8.06 2khpA4 LEU 76 HA 0.01 0.11 0.58 -0.75 4.35 4.29 2khpA4 LEU 76 HB2 0.02 0.15 0.21 -0.04 1.64 1.99 2khpA4 LEU 76 HB3 0.01 -0.18 -0.02 -0.04 1.64 1.41 2khpA4 LEU 76 HG 0.01 -0.00 -0.05 -0.04 1.64 1.55 2khpA4 LEU 76 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2khpA4 LEU 76 HD23 0.01 0.04 -0.06 -0.04 0.89 0.84 2khpA4 GLU 77 H 0.02 0.70 0.04 -0.55 8.60 8.81 2khpA4 GLU 77 HA -0.01 -0.10 0.41 -0.75 4.29 3.84 2khpA4 GLU 77 HB2 -0.04 -0.00 0.07 -0.04 2.09 2.08 2khpA4 GLU 77 HB3 -0.01 0.10 0.15 -0.04 1.99 2.19 2khpA4 GLU 77 HG2 -0.16 -0.06 0.01 -0.04 2.34 2.08 2khpA4 GLU 77 HG3 -0.06 0.09 0.07 -0.04 2.34 2.40 2khpA4 ASP 78 H -0.01 0.23 -0.67 -0.55 8.40 7.40 2khpA4 ASP 78 HA -0.04 0.04 0.38 -0.75 4.63 4.26 2khpA4 ASP 78 HB2 -0.01 0.27 0.16 -0.04 2.71 3.09 2khpA4 ASP 78 HB3 -0.00 0.08 -0.01 -0.04 2.70 2.73 2khpA4 GLU 79 H -0.00 0.30 -0.36 -0.55 8.60 7.99 2khpA4 GLU 79 HA -0.00 0.17 0.76 -0.75 4.29 4.46 2khpA4 GLU 79 HB2 0.00 -0.09 0.10 -0.04 2.09 2.06 2khpA4 GLU 79 HB3 0.00 -0.02 0.10 -0.04 1.99 2.03 2khpA4 GLU 79 HG2 0.00 -0.02 -0.11 -0.04 2.34 2.17 2khpA4 GLU 79 HG3 0.00 0.19 0.15 -0.04 2.34 2.64 2khpA4 GLY 80 H -0.00 0.27 -0.06 -0.55 8.43 8.09 2khpA4 GLY 80 HA2 -0.00 0.01 0.34 -0.51 4.01 3.84 2khpA4 GLY 80 HA3 -0.00 0.19 0.57 -0.51 4.01 4.26 2khpA4 LYS 81 H 0.00 0.32 -0.01 -0.55 8.42 8.17 2khpA4 LYS 81 HA 0.01 0.19 0.59 -0.75 4.32 4.35 2khpA4 LYS 81 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 2khpA4 LYS 81 HB3 0.01 0.00 0.05 -0.04 1.79 1.81 2khpA4 LYS 81 HG2 0.00 -0.01 -0.16 -0.04 1.46 1.26 2khpA4 LYS 81 HG3 0.01 0.04 0.00 -0.04 1.46 1.46 2khpA4 LYS 81 HD2 0.00 0.04 -0.03 -0.04 1.69 1.67 2khpA4 LYS 81 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 2khpA4 LYS 81 HE2 0.01 -0.04 -0.10 -0.04 2.99 2.82 2khpA4 LYS 81 HE3 0.00 0.13 -0.31 -0.04 2.99 2.78 2khpA4 LEU 82 H 0.01 0.13 -0.19 -0.55 8.37 7.78 2khpA4 LEU 82 HA 0.02 0.06 0.29 -0.75 4.35 3.97 2khpA4 LEU 82 HB2 0.01 0.05 -0.04 -0.04 1.64 1.63 2khpA4 LEU 82 HB3 0.02 0.08 -0.03 -0.04 1.64 1.68 2khpA4 LEU 82 HG 0.01 -0.12 -0.20 -0.04 1.64 1.29 2khpA4 LEU 82 HD13 0.02 0.06 0.02 -0.04 0.93 0.98 2khpA4 LEU 82 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2khpA4 ASP 83 H 0.01 0.16 -0.59 -0.55 8.40 7.43 2khpA4 ASP 83 HA 0.02 0.11 0.37 -0.75 4.63 4.37 2khpA4 ASP 83 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 2khpA4 ASP 83 HB3 0.01 0.14 0.07 -0.04 2.70 2.88 2khpA4 SER 84 H 0.01 0.24 -0.15 -0.55 8.46 8.02 2khpA4 SER 84 HA 0.01 0.13 0.59 -0.75 4.49 4.47 2khpA4 SER 84 HB2 0.01 0.03 0.13 -0.04 3.95 4.08 2khpA4 SER 84 HB3 0.01 0.04 0.05 -0.04 3.93 4.00 2khpA4 LEU 85 H 0.02 0.50 -0.16 -0.55 8.37 8.18 2khpA4 LEU 85 HA 0.02 0.15 0.47 -0.75 4.35 4.25 2khpA4 LEU 85 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 2khpA4 LEU 85 HB3 0.03 -0.00 -0.13 -0.04 1.64 1.49 2khpA4 LEU 85 HG 0.02 -0.07 -0.14 -0.04 1.64 1.41 2khpA4 LEU 85 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.73 2khpA4 LEU 85 HD23 0.01 -0.07 -0.13 -0.04 0.89 0.66 2khpA4 LEU 86 H 0.03 0.53 -0.18 -0.55 8.37 8.20 2khpA4 LEU 86 HA 0.04 0.06 0.51 -0.75 4.35 4.21 2khpA4 LEU 86 HB2 0.05 0.01 0.06 -0.04 1.64 1.72 2khpA4 LEU 86 HB3 0.05 -0.07 0.04 -0.04 1.64 1.62 2khpA4 LEU 86 HG 0.03 0.11 0.17 -0.04 1.64 1.91 2khpA4 LEU 86 HD13 0.03 0.01 -0.17 -0.04 0.93 0.77 2khpA4 LEU 86 HD23 0.04 -0.05 -0.10 -0.04 0.89 0.75 2khpA4 LYS 87 H 0.02 0.08 -0.43 -0.55 8.42 7.54 2khpA4 LYS 87 HA 0.02 0.17 0.60 -0.75 4.32 4.36 2khpA4 LYS 87 HB2 0.02 -0.01 0.28 -0.04 1.87 2.12 2khpA4 LYS 87 HB3 0.02 -0.03 -0.01 -0.04 1.79 1.72 2khpA4 LYS 87 HG2 0.02 0.06 0.08 -0.04 1.46 1.58 2khpA4 LYS 87 HG3 0.02 0.11 0.10 -0.04 1.46 1.64 2khpA4 LYS 87 HD2 0.01 -0.07 0.01 -0.04 1.69 1.59 2khpA4 LYS 87 HD3 0.01 0.03 0.04 -0.04 1.68 1.71 2khpA4 LYS 87 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2khpA4 LYS 87 HE3 0.01 -0.07 -0.04 -0.04 2.99 2.86 2khpA4 THR 88 H 0.02 0.49 -0.04 -0.55 8.28 8.20 2khpA4 THR 88 HA 0.02 0.14 0.59 -0.75 4.39 4.37 2khpA4 THR 88 HB 0.02 -0.05 -0.01 -0.04 4.32 4.24 2khpA4 THR 88 HG23 0.01 0.00 0.02 -0.04 1.22 1.22 2khpA4 GLY 89 H 0.03 0.24 -0.13 -0.55 8.43 8.02 2khpA4 GLY 89 HA2 0.04 0.13 0.19 -0.51 4.01 3.87 2khpA4 GLY 89 HA3 0.03 0.07 0.51 -0.51 4.01 4.12 2khpA4 LYS 90 H 0.02 0.13 -0.07 -0.55 8.42 7.95 2khpA4 LYS 90 HA 0.03 0.13 0.68 -0.75 4.32 4.41 2khpA4 LYS 90 HB2 0.02 -0.00 -0.21 -0.04 1.87 1.63 2khpA4 LYS 90 HB3 0.02 -0.04 0.02 -0.04 1.79 1.76 2khpA4 LYS 90 HG2 0.02 -0.02 -0.10 -0.04 1.46 1.31 2khpA4 LYS 90 HG3 0.02 0.18 -0.21 -0.04 1.46 1.41 2khpA4 LYS 90 HD2 0.02 0.10 -0.57 -0.04 1.69 1.20 2khpA4 LYS 90 HD3 0.02 -0.06 -0.32 -0.04 1.68 1.27 2khpA4 LYS 90 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 2khpA4 LYS 90 HE3 0.01 0.08 -0.05 -0.04 2.99 2.99 2khpA4 LEU 91 H 0.02 0.16 0.08 -0.55 8.37 8.08 2khpA4 LEU 91 HA 0.02 0.08 0.67 -0.75 4.35 4.37 2khpA4 LEU 91 HB2 0.02 -0.01 0.15 -0.04 1.64 1.75 2khpA4 LEU 91 HB3 0.01 0.06 -0.04 -0.04 1.64 1.64 2khpA4 LEU 91 HG 0.02 -0.03 -0.12 -0.04 1.64 1.47 2khpA4 LEU 91 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 2khpA4 LEU 91 HD23 0.01 0.01 -0.05 -0.04 0.89 0.83 2khpA4 ILE 92 H 0.01 0.16 0.05 -0.55 8.25 7.92 2khpA4 ILE 92 HA 0.01 0.24 0.58 -0.75 4.18 4.25 2khpA4 ILE 92 HB 0.01 -0.01 0.05 -0.04 1.89 1.90 2khpA4 ILE 92 HG12 0.01 0.04 -0.18 -0.04 1.49 1.32 2khpA4 ILE 92 HG13 0.01 0.04 -0.25 -0.04 1.21 0.97 2khpA4 ILE 92 HG23 0.01 0.01 0.01 -0.04 0.93 0.92 2khpA4 ILE 92 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82