============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 15 0.840 29.089 53.259 -6.304 -99.200 -91.000 HIS 30 0.900 32.294 38.222 28.197 -99.200 -91.000 HIS 45 0.900 22.024 48.915 -3.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f9pA1 ASN 6 HA -0.00 -0.15 0.22 -0.75 4.76 4.07 1f9pA1 ASN 6 HB2 -0.00 -0.03 0.08 -0.04 2.88 2.89 1f9pA1 ASN 6 HB3 -0.00 0.05 -0.05 -0.04 2.79 2.74 1f9pA1 ASN 6 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.98 1f9pA1 ASN 6 HD22 -0.00 0.00 0.00 -0.04 7.74 7.70 1f9pA1 LEU 7 H -0.00 0.02 0.07 -0.55 8.37 7.92 1f9pA1 LEU 7 HA -0.00 0.15 0.50 -0.75 4.35 4.24 1f9pA1 LEU 7 HB2 -0.00 0.00 0.13 -0.04 1.64 1.73 1f9pA1 LEU 7 HB3 -0.00 -0.10 0.13 -0.04 1.64 1.63 1f9pA1 LEU 7 HG -0.00 0.01 -0.10 -0.04 1.64 1.51 1f9pA1 LEU 7 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 1f9pA1 LEU 7 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1f9pA1 ALA 8 H -0.00 0.00 0.01 -0.55 8.40 7.87 1f9pA1 ALA 8 HA -0.00 0.17 0.47 -0.75 4.34 4.22 1f9pA1 ALA 8 HB3 -0.00 -0.03 0.07 -0.04 1.41 1.40 1f9pA1 LYS 9 H -0.00 0.12 0.07 -0.55 8.42 8.05 1f9pA1 LYS 9 HA -0.00 0.09 0.47 -0.75 4.32 4.13 1f9pA1 LYS 9 HB2 -0.00 0.02 0.12 -0.04 1.87 1.97 1f9pA1 LYS 9 HB3 -0.00 -0.02 0.21 -0.04 1.79 1.94 1f9pA1 LYS 9 HG2 0.00 -0.00 0.08 -0.04 1.46 1.50 1f9pA1 LYS 9 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 1f9pA1 LYS 9 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1f9pA1 LYS 9 HD3 -0.00 0.00 0.02 -0.04 1.68 1.67 1f9pA1 LYS 9 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1f9pA1 LYS 9 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1f9pA1 GLY 10 H -0.00 0.49 -0.02 -0.55 8.43 8.35 1f9pA1 GLY 10 HA2 -0.00 0.09 0.50 -0.51 4.01 4.09 1f9pA1 GLY 10 HA3 -0.00 -0.01 0.26 -0.51 4.01 3.76 1f9pA1 LYS 11 H -0.00 0.10 0.05 -0.55 8.42 8.02 1f9pA1 LYS 11 HA -0.01 0.20 0.82 -0.75 4.32 4.57 1f9pA1 LYS 11 HB2 -0.01 -0.12 0.18 -0.04 1.87 1.88 1f9pA1 LYS 11 HB3 -0.01 0.10 0.06 -0.04 1.79 1.90 1f9pA1 LYS 11 HG2 -0.00 -0.07 0.04 -0.04 1.46 1.39 1f9pA1 LYS 11 HG3 -0.01 0.04 -0.13 -0.04 1.46 1.32 1f9pA1 LYS 11 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 1f9pA1 LYS 11 HD3 -0.01 0.04 0.00 -0.04 1.68 1.67 1f9pA1 LYS 11 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1f9pA1 LYS 11 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1f9pA1 GLU 12 H -0.01 0.12 0.14 -0.55 8.60 8.30 1f9pA1 GLU 12 HA -0.02 0.05 0.31 -0.75 4.29 3.88 1f9pA1 GLU 12 HB2 -0.02 -0.07 -0.18 -0.04 2.09 1.79 1f9pA1 GLU 12 HB3 -0.01 0.42 0.37 -0.04 1.99 2.73 1f9pA1 GLU 12 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 1f9pA1 GLU 12 HG3 -0.03 0.02 0.08 -0.04 2.34 2.37 1f9pA1 GLU 13 H -0.01 0.09 -0.29 -0.55 8.60 7.85 1f9pA1 GLU 13 HA -0.01 0.22 0.73 -0.75 4.29 4.48 1f9pA1 GLU 13 HB2 -0.01 0.03 -0.03 -0.04 2.09 2.04 1f9pA1 GLU 13 HB3 -0.01 0.00 -0.01 -0.04 1.99 1.94 1f9pA1 GLU 13 HG2 -0.01 -0.01 0.15 -0.04 2.34 2.44 1f9pA1 GLU 13 HG3 -0.01 0.01 0.09 -0.04 2.34 2.40 1f9pA1 SER 14 H -0.01 -0.11 -0.29 -0.55 8.46 7.51 1f9pA1 SER 14 HA -0.01 0.29 0.89 -0.75 4.49 4.91 1f9pA1 SER 14 HB2 -0.01 -0.13 0.21 -0.04 3.95 3.99 1f9pA1 SER 14 HB3 -0.01 0.09 0.01 -0.04 3.93 3.98 1f9pA1 LEU 15 H -0.01 0.12 0.11 -0.55 8.37 8.05 1f9pA1 LEU 15 HA -0.01 0.20 0.57 -0.75 4.35 4.35 1f9pA1 LEU 15 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 1f9pA1 LEU 15 HB3 -0.01 0.01 0.11 -0.04 1.64 1.72 1f9pA1 LEU 15 HG -0.01 0.05 -0.02 -0.04 1.64 1.63 1f9pA1 LEU 15 HD13 -0.01 -0.04 0.04 -0.04 0.93 0.88 1f9pA1 LEU 15 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 1f9pA1 ASP 16 H -0.01 -0.12 -0.36 -0.55 8.40 7.36 1f9pA1 ASP 16 HA -0.01 0.05 0.32 -0.75 4.63 4.23 1f9pA1 ASP 16 HB2 -0.02 0.08 0.08 -0.04 2.71 2.81 1f9pA1 ASP 16 HB3 -0.01 -0.07 0.08 -0.04 2.70 2.66 1f9pA1 SER 17 H -0.01 0.13 0.13 -0.55 8.46 8.16 1f9pA1 SER 17 HA -0.02 0.08 0.35 -0.75 4.49 4.14 1f9pA1 SER 17 HB2 -0.01 0.15 0.09 -0.04 3.95 4.14 1f9pA1 SER 17 HB3 -0.01 0.04 -0.07 -0.04 3.93 3.84 1f9pA1 ASP 18 H -0.04 0.12 0.17 -0.55 8.40 8.11 1f9pA1 ASP 18 HA -0.08 0.20 0.60 -0.75 4.63 4.60 1f9pA1 ASP 18 HB2 -0.04 -0.05 0.05 -0.04 2.71 2.63 1f9pA1 ASP 18 HB3 -0.05 -0.02 0.12 -0.04 2.70 2.70 1f9pA1 LEU 19 H -0.05 0.05 -0.22 -0.55 8.37 7.60 1f9pA1 LEU 19 HA -0.06 0.22 0.88 -0.75 4.35 4.63 1f9pA1 LEU 19 HB2 -0.01 -0.00 0.05 -0.04 1.64 1.64 1f9pA1 LEU 19 HB3 0.01 -0.09 -0.06 -0.04 1.64 1.46 1f9pA1 LEU 19 HG -0.02 -0.04 -0.16 -0.04 1.64 1.39 1f9pA1 LEU 19 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.88 1f9pA1 LEU 19 HD23 0.01 0.03 -0.02 -0.04 0.89 0.86 1f9pA1 TYR 20 H 0.01 0.22 0.14 -0.55 8.29 8.11 1f9pA1 TYR 20 HA 0.04 0.13 0.35 -0.75 4.56 4.32 1f9pA1 TYR 20 HB2 -0.02 -0.05 0.13 -0.04 3.06 3.08 1f9pA1 TYR 20 HB3 -0.02 0.04 0.02 -0.04 2.98 2.98 1f9pA1 TYR 20 HD2 0.02 -0.02 0.06 -0.04 7.15 7.17 1f9pA1 TYR 20 HE2 0.01 0.01 0.02 -0.04 6.85 6.85 1f9pA1 ALA 21 H 0.09 0.07 -0.18 -0.55 8.40 7.83 1f9pA1 ALA 21 HA -0.05 0.17 0.35 -0.75 4.34 4.05 1f9pA1 ALA 21 HB3 0.00 0.01 0.05 -0.04 1.41 1.42 1f9pA1 GLU 22 H 0.03 0.39 -0.62 -0.55 8.60 7.85 1f9pA1 GLU 22 HA 0.03 0.10 0.93 -0.75 4.29 4.60 1f9pA1 GLU 22 HB2 0.01 -0.02 0.04 -0.04 2.09 2.07 1f9pA1 GLU 22 HB3 0.01 0.04 0.19 -0.04 1.99 2.19 1f9pA1 GLU 22 HG2 0.01 -0.04 -0.07 -0.04 2.34 2.20 1f9pA1 GLU 22 HG3 0.01 -0.11 -0.45 -0.04 2.34 1.75 1f9pA1 LEU 23 H 0.09 0.37 -0.05 -0.55 8.37 8.24 1f9pA1 LEU 23 HA 0.03 -0.00 0.39 -0.75 4.35 4.02 1f9pA1 LEU 23 HB2 0.27 0.08 0.20 -0.04 1.64 2.16 1f9pA1 LEU 23 HB3 0.09 -0.04 0.02 -0.04 1.64 1.66 1f9pA1 LEU 23 HG 0.03 0.08 0.02 -0.04 1.64 1.72 1f9pA1 LEU 23 HD13 0.15 -0.01 0.02 -0.04 0.93 1.05 1f9pA1 LEU 23 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 1f9pA1 ARG 24 H 0.12 0.73 -0.12 -0.55 8.46 8.63 1f9pA1 ARG 24 HA 0.03 0.25 0.94 -0.75 4.34 4.80 1f9pA1 ARG 24 HB2 0.10 -0.14 -0.17 -0.04 1.90 1.65 1f9pA1 ARG 24 HB3 0.03 -0.02 0.07 -0.04 1.80 1.84 1f9pA1 ARG 24 HG2 -0.02 0.09 -0.05 -0.04 1.67 1.64 1f9pA1 ARG 24 HG3 0.01 -0.02 -0.12 -0.04 1.67 1.49 1f9pA1 ARG 24 HD2 0.04 -0.18 -0.03 -0.04 3.22 3.01 1f9pA1 ARG 24 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 1f9pA1 CYS 25 H 0.03 0.40 -0.23 -0.55 8.50 8.15 1f9pA1 CYS 25 HA 0.02 -0.02 0.49 -0.75 4.58 4.32 1f9pA1 CYS 25 HB2 0.01 0.19 0.12 -0.04 2.97 3.24 1f9pA1 CYS 25 HB3 0.01 -0.10 0.06 -0.04 2.97 2.91 1f9pA1 MET 26 H 0.01 0.04 0.16 -0.55 8.47 8.14 1f9pA1 MET 26 HA 0.00 0.22 0.63 -0.75 4.52 4.62 1f9pA1 MET 26 HB2 0.00 -0.07 0.07 -0.04 2.15 2.11 1f9pA1 MET 26 HB3 0.00 -0.00 0.02 -0.04 2.03 2.01 1f9pA1 MET 26 HG2 0.00 0.05 -0.02 -0.04 2.63 2.62 1f9pA1 MET 26 HG3 0.01 0.06 0.00 -0.04 2.56 2.59 1f9pA1 MET 26 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 1f9pA1 CYS 27 H 0.00 0.01 -0.03 -0.55 8.50 7.93 1f9pA1 CYS 27 HA -0.00 0.15 0.81 -0.75 4.58 4.79 1f9pA1 CYS 27 HB2 0.00 -0.01 0.02 -0.04 2.97 2.94 1f9pA1 CYS 27 HB3 -0.00 0.10 -0.05 -0.04 2.97 2.98 1f9pA1 ILE 28 H -0.00 0.14 0.18 -0.55 8.25 8.02 1f9pA1 ILE 28 HA -0.00 0.14 0.51 -0.75 4.18 4.08 1f9pA1 ILE 28 HB -0.00 -0.05 0.06 -0.04 1.89 1.86 1f9pA1 ILE 28 HG12 -0.00 0.05 -0.05 -0.04 1.49 1.45 1f9pA1 ILE 28 HG13 -0.00 0.01 0.05 -0.04 1.21 1.22 1f9pA1 ILE 28 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.85 1f9pA1 ILE 28 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84 1f9pA1 LYS 29 H -0.00 0.18 0.13 -0.55 8.42 8.17 1f9pA1 LYS 29 HA -0.00 0.11 0.33 -0.75 4.32 4.00 1f9pA1 LYS 29 HB2 -0.01 -0.00 0.13 -0.04 1.87 1.95 1f9pA1 LYS 29 HB3 -0.01 0.12 0.14 -0.04 1.79 2.00 1f9pA1 LYS 29 HG2 -0.01 0.05 -0.12 -0.04 1.46 1.34 1f9pA1 LYS 29 HG3 -0.01 -0.17 -0.40 -0.04 1.46 0.84 1f9pA1 LYS 29 HD2 -0.01 -0.07 -0.18 -0.04 1.69 1.39 1f9pA1 LYS 29 HD3 -0.01 0.10 -0.14 -0.04 1.68 1.59 1f9pA1 LYS 29 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.92 1f9pA1 LYS 29 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1f9pA1 THR 30 H -0.01 0.17 0.12 -0.55 8.28 8.01 1f9pA1 THR 30 HA -0.01 0.20 0.95 -0.75 4.39 4.78 1f9pA1 THR 30 HB -0.01 0.03 -0.11 -0.04 4.32 4.18 1f9pA1 THR 30 HG23 -0.00 -0.01 -0.43 -0.04 1.22 0.74 1f9pA1 THR 31 H -0.01 0.69 0.37 -0.55 8.28 8.78 1f9pA1 THR 31 HA -0.02 0.15 0.97 -0.75 4.39 4.74 1f9pA1 THR 31 HB -0.02 -0.00 0.11 -0.04 4.32 4.37 1f9pA1 THR 31 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.11 1f9pA1 SER 32 H -0.03 0.19 0.19 -0.55 8.46 8.26 1f9pA1 SER 32 HA -0.03 0.13 0.90 -0.75 4.49 4.74 1f9pA1 SER 32 HB2 -0.02 -0.04 0.14 -0.04 3.95 3.98 1f9pA1 SER 32 HB3 -0.02 0.01 0.02 -0.04 3.93 3.90 1f9pA1 GLY 33 H -0.05 0.13 0.14 -0.55 8.43 8.10 1f9pA1 GLY 33 HA2 -0.11 0.03 0.31 -0.51 4.01 3.72 1f9pA1 GLY 33 HA3 -0.10 0.10 0.40 -0.51 4.01 3.90 1f9pA1 ILE 34 H -0.11 0.01 -0.36 -0.55 8.25 7.24 1f9pA1 ILE 34 HA -0.20 0.14 0.60 -0.75 4.18 3.95 1f9pA1 ILE 34 HB -0.06 -0.03 -0.08 -0.04 1.89 1.68 1f9pA1 ILE 34 HG12 -0.06 0.03 -0.33 -0.04 1.49 1.08 1f9pA1 ILE 34 HG13 -0.04 0.01 -0.16 -0.04 1.21 0.97 1f9pA1 ILE 34 HG23 -0.03 -0.01 -0.32 -0.04 0.93 0.53 1f9pA1 ILE 34 HD13 -0.05 0.02 -0.12 -0.04 0.88 0.69 1f9pA1 HIS 35 H -0.09 0.15 0.13 -0.55 8.41 8.06 1f9pA1 HIS 35 HA 0.00 0.26 0.83 -0.75 4.63 4.97 1f9pA1 HIS 35 HB2 0.00 -0.05 0.14 -0.04 3.26 3.31 1f9pA1 HIS 35 HB3 0.00 -0.01 0.04 -0.04 3.20 3.19 1f9pA1 HIS 35 HD2 0.00 -0.02 0.02 -0.04 6.97 6.93 1f9pA1 HIS 35 HE1 0.00 -0.03 -0.07 -0.04 7.75 7.61 1f9pA1 PRO 36 HA 0.03 0.06 0.29 -0.51 4.44 4.32 1f9pA1 PRO 36 HB2 0.03 0.05 -0.00 -0.04 2.28 2.31 1f9pA1 PRO 36 HB3 0.02 0.13 0.07 -0.04 2.02 2.21 1f9pA1 PRO 36 HG2 0.04 0.06 0.08 -0.04 2.03 2.17 1f9pA1 PRO 36 HG3 0.04 0.02 0.12 -0.04 2.03 2.16 1f9pA1 PRO 36 HD2 0.09 0.08 0.16 -0.04 3.68 3.98 1f9pA1 PRO 36 HD3 0.12 0.20 0.27 -0.04 3.65 4.19 1f9pA1 LYS 37 H 0.06 0.01 -0.47 -0.55 8.42 7.47 1f9pA1 LYS 37 HA 0.02 0.18 0.39 -0.75 4.32 4.16 1f9pA1 LYS 37 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 1f9pA1 LYS 37 HB3 0.03 -0.04 -0.02 -0.04 1.79 1.71 1f9pA1 LYS 37 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 1f9pA1 LYS 37 HG3 0.01 0.06 0.05 -0.04 1.46 1.53 1f9pA1 LYS 37 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1f9pA1 LYS 37 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1f9pA1 LYS 37 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 1f9pA1 LYS 37 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.97 1f9pA1 ASN 38 H 0.07 0.53 -0.12 -0.55 8.53 8.47 1f9pA1 ASN 38 HA 0.03 0.08 0.52 -0.75 4.76 4.63 1f9pA1 ASN 38 HB2 0.03 0.07 0.07 -0.04 2.88 3.00 1f9pA1 ASN 38 HB3 0.02 -0.11 0.11 -0.04 2.79 2.77 1f9pA1 ASN 38 HD21 0.07 0.02 -0.01 -0.04 7.03 7.07 1f9pA1 ASN 38 HD22 0.04 0.01 0.02 -0.04 7.74 7.76 1f9pA1 ILE 39 H 0.02 0.34 -0.43 -0.55 8.25 7.63 1f9pA1 ILE 39 HA 0.01 -0.02 0.53 -0.75 4.18 3.94 1f9pA1 ILE 39 HB 0.01 0.20 0.04 -0.04 1.89 2.11 1f9pA1 ILE 39 HG12 0.00 -0.05 -0.23 -0.04 1.49 1.17 1f9pA1 ILE 39 HG13 0.01 -0.02 -0.22 -0.04 1.21 0.93 1f9pA1 ILE 39 HG23 0.01 -0.01 -0.36 -0.04 0.93 0.53 1f9pA1 ILE 39 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.62 1f9pA1 GLN 40 H 0.01 0.58 0.43 -0.55 8.47 8.94 1f9pA1 GLN 40 HA 0.01 0.14 0.69 -0.75 4.36 4.44 1f9pA1 GLN 40 HB2 0.01 -0.09 -0.08 -0.04 2.15 1.94 1f9pA1 GLN 40 HB3 0.00 0.16 -0.02 -0.04 2.02 2.12 1f9pA1 GLN 40 HG2 0.00 0.01 -0.13 -0.04 2.40 2.24 1f9pA1 GLN 40 HG3 0.00 -0.03 -0.00 -0.04 2.39 2.32 1f9pA1 GLN 40 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 1f9pA1 GLN 40 HE22 0.00 0.00 -0.03 -0.04 7.69 7.63 1f9pA1 SER 41 H 0.00 0.42 0.30 -0.55 8.46 8.64 1f9pA1 SER 41 HA 0.00 0.17 0.49 -0.75 4.49 4.39 1f9pA1 SER 41 HB2 0.00 0.00 0.12 -0.04 3.95 4.03 1f9pA1 SER 41 HB3 0.00 0.12 -0.22 -0.04 3.93 3.80 1f9pA1 LEU 42 H 0.00 0.34 0.19 -0.55 8.37 8.35 1f9pA1 LEU 42 HA 0.00 0.23 0.86 -0.75 4.35 4.69 1f9pA1 LEU 42 HB2 0.00 -0.03 -0.15 -0.04 1.64 1.42 1f9pA1 LEU 42 HB3 0.00 0.00 -0.22 -0.04 1.64 1.38 1f9pA1 LEU 42 HG 0.00 0.00 -0.04 -0.04 1.64 1.57 1f9pA1 LEU 42 HD13 0.00 -0.00 -0.41 -0.04 0.93 0.48 1f9pA1 LEU 42 HD23 0.00 0.01 -0.18 -0.04 0.89 0.68 1f9pA1 GLU 43 H 0.00 0.59 0.26 -0.55 8.60 8.91 1f9pA1 GLU 43 HA 0.00 0.20 1.03 -0.75 4.29 4.77 1f9pA1 GLU 43 HB2 0.00 0.04 -0.02 -0.04 2.09 2.08 1f9pA1 GLU 43 HB3 0.00 -0.01 0.15 -0.04 1.99 2.09 1f9pA1 GLU 43 HG2 0.00 -0.07 -0.48 -0.04 2.34 1.76 1f9pA1 GLU 43 HG3 0.00 0.05 -0.07 -0.04 2.34 2.28 1f9pA1 VAL 44 H 0.00 0.24 0.14 -0.55 8.24 8.08 1f9pA1 VAL 44 HA 0.00 0.23 0.94 -0.75 4.13 4.55 1f9pA1 VAL 44 HB 0.00 -0.00 0.15 -0.04 2.12 2.23 1f9pA1 VAL 44 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.77 1f9pA1 VAL 44 HG23 0.00 0.00 -0.13 -0.04 0.95 0.78 1f9pA1 ILE 45 H 0.00 0.83 0.35 -0.55 8.25 8.89 1f9pA1 ILE 45 HA 0.00 0.14 0.98 -0.75 4.18 4.55 1f9pA1 ILE 45 HB 0.01 -0.10 0.19 -0.04 1.89 1.94 1f9pA1 ILE 45 HG12 0.00 0.04 -0.12 -0.04 1.49 1.37 1f9pA1 ILE 45 HG13 0.00 -0.06 -0.32 -0.04 1.21 0.79 1f9pA1 ILE 45 HG23 0.01 0.08 -0.01 -0.04 0.93 0.96 1f9pA1 ILE 45 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.78 1f9pA1 GLY 46 H 0.01 0.12 0.14 -0.55 8.43 8.15 1f9pA1 GLY 46 HA2 0.00 0.01 0.47 -0.51 4.01 3.98 1f9pA1 GLY 46 HA3 0.01 0.05 0.33 -0.51 4.01 3.89 1f9pA1 LYS 47 H 0.01 0.02 0.09 -0.55 8.42 7.98 1f9pA1 LYS 47 HA 0.01 0.21 0.38 -0.75 4.32 4.16 1f9pA1 LYS 47 HB2 0.00 -0.07 0.06 -0.04 1.87 1.83 1f9pA1 LYS 47 HB3 0.00 0.10 0.04 -0.04 1.79 1.90 1f9pA1 LYS 47 HG2 0.00 -0.05 -0.62 -0.04 1.46 0.75 1f9pA1 LYS 47 HG3 0.00 -0.10 -0.14 -0.04 1.46 1.18 1f9pA1 LYS 47 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 1f9pA1 LYS 47 HD3 0.00 0.07 -0.09 -0.04 1.68 1.61 1f9pA1 LYS 47 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 1f9pA1 LYS 47 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1f9pA1 GLY 48 H 0.02 0.61 0.32 -0.55 8.43 8.83 1f9pA1 GLY 48 HA2 0.02 0.20 0.85 -0.51 4.01 4.58 1f9pA1 GLY 48 HA3 0.03 -0.02 0.31 -0.51 4.01 3.83 1f9pA1 THR 49 H 0.05 0.15 0.11 -0.55 8.28 8.04 1f9pA1 THR 49 HA 0.03 0.10 0.33 -0.75 4.39 4.09 1f9pA1 THR 49 HB 0.20 0.04 0.00 -0.04 4.32 4.52 1f9pA1 THR 49 HG23 0.05 0.01 0.06 -0.04 1.22 1.30 1f9pA1 HIS 50 H 0.18 0.08 -0.17 -0.55 8.41 7.95 1f9pA1 HIS 50 HA 0.03 0.33 0.99 -0.75 4.63 5.22 1f9pA1 HIS 50 HB2 0.02 0.01 0.04 -0.04 3.26 3.28 1f9pA1 HIS 50 HB3 0.03 -0.17 0.19 -0.04 3.20 3.20 1f9pA1 HIS 50 HD2 0.07 0.03 0.07 -0.04 6.97 7.09 1f9pA1 HIS 50 HE1 0.02 -0.00 -0.07 -0.04 7.75 7.65 1f9pA1 CYS 51 H 0.04 0.42 -0.61 -0.55 8.50 7.80 1f9pA1 CYS 51 HA 0.03 0.13 0.72 -0.75 4.58 4.70 1f9pA1 CYS 51 HB2 0.04 0.04 -0.43 -0.04 2.97 2.58 1f9pA1 CYS 51 HB3 0.03 -0.05 0.06 -0.04 2.97 2.97 1f9pA1 ASN 52 H 0.00 0.46 0.11 -0.55 8.53 8.56 1f9pA1 ASN 52 HA -0.00 0.14 0.62 -0.75 4.76 4.77 1f9pA1 ASN 52 HB2 -0.01 -0.01 0.18 -0.04 2.88 3.01 1f9pA1 ASN 52 HB3 -0.01 0.05 0.11 -0.04 2.79 2.89 1f9pA1 ASN 52 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.91 1f9pA1 ASN 52 HD22 -0.00 0.02 0.02 -0.04 7.74 7.73 1f9pA1 GLN 53 H 0.01 0.14 -0.66 -0.55 8.47 7.42 1f9pA1 GLN 53 HA 0.00 0.18 0.98 -0.75 4.36 4.77 1f9pA1 GLN 53 HB2 0.01 -0.05 -0.05 -0.04 2.15 2.01 1f9pA1 GLN 53 HB3 0.00 0.13 -0.06 -0.04 2.02 2.05 1f9pA1 GLN 53 HG2 0.00 0.05 -0.06 -0.04 2.40 2.35 1f9pA1 GLN 53 HG3 0.00 -0.09 -0.27 -0.04 2.39 1.99 1f9pA1 GLN 53 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 1f9pA1 GLN 53 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.61 1f9pA1 VAL 54 H 0.00 0.10 0.13 -0.55 8.24 7.91 1f9pA1 VAL 54 HA 0.00 0.23 0.56 -0.75 4.13 4.17 1f9pA1 VAL 54 HB 0.00 -0.09 0.11 -0.04 2.12 2.10 1f9pA1 VAL 54 HG13 0.00 0.03 -0.20 -0.04 0.97 0.76 1f9pA1 VAL 54 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 1f9pA1 GLU 55 H 0.00 0.59 0.33 -0.55 8.60 8.98 1f9pA1 GLU 55 HA 0.00 0.17 0.99 -0.75 4.29 4.70 1f9pA1 GLU 55 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 1f9pA1 GLU 55 HB3 0.00 -0.04 0.01 -0.04 1.99 1.93 1f9pA1 GLU 55 HG2 0.00 0.07 -0.25 -0.04 2.34 2.12 1f9pA1 GLU 55 HG3 0.01 0.22 -0.19 -0.04 2.34 2.33 1f9pA1 VAL 56 H 0.00 0.23 0.18 -0.55 8.24 8.10 1f9pA1 VAL 56 HA 0.00 0.42 1.05 -0.75 4.13 4.85 1f9pA1 VAL 56 HB -0.00 -0.01 0.18 -0.04 2.12 2.25 1f9pA1 VAL 56 HG13 0.00 -0.00 -0.22 -0.04 0.97 0.70 1f9pA1 VAL 56 HG23 0.00 -0.00 -0.24 -0.04 0.95 0.67 1f9pA1 ILE 57 H 0.00 0.61 0.25 -0.55 8.25 8.56 1f9pA1 ILE 57 HA -0.00 0.24 0.99 -0.75 4.18 4.65 1f9pA1 ILE 57 HB 0.00 -0.03 0.16 -0.04 1.89 1.99 1f9pA1 ILE 57 HG12 0.00 0.02 -0.15 -0.04 1.49 1.32 1f9pA1 ILE 57 HG13 0.00 -0.10 -0.21 -0.04 1.21 0.86 1f9pA1 ILE 57 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.74 1f9pA1 ILE 57 HD13 0.00 0.00 -0.08 -0.04 0.88 0.77 1f9pA1 ALA 58 H -0.00 0.66 0.35 -0.55 8.40 8.86 1f9pA1 ALA 58 HA 0.00 0.17 1.07 -0.75 4.34 4.83 1f9pA1 ALA 58 HB3 -0.00 -0.02 -0.05 -0.04 1.41 1.30 1f9pA1 THR 59 H 0.00 0.82 0.38 -0.55 8.28 8.93 1f9pA1 THR 59 HA 0.00 0.24 0.96 -0.75 4.39 4.83 1f9pA1 THR 59 HB 0.00 -0.07 0.16 -0.04 4.32 4.37 1f9pA1 THR 59 HG23 0.00 0.05 -0.11 -0.04 1.22 1.12 1f9pA1 LEU 60 H 0.00 0.80 0.23 -0.55 8.37 8.85 1f9pA1 LEU 60 HA 0.01 0.16 0.74 -0.75 4.35 4.50 1f9pA1 LEU 60 HB2 0.00 -0.21 0.11 -0.04 1.64 1.50 1f9pA1 LEU 60 HB3 0.01 0.03 0.18 -0.04 1.64 1.82 1f9pA1 LEU 60 HG -0.00 0.20 -0.05 -0.04 1.64 1.74 1f9pA1 LEU 60 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.79 1f9pA1 LEU 60 HD23 -0.00 -0.03 -0.33 -0.04 0.89 0.48 1f9pA1 LYS 61 H 0.01 0.70 0.33 -0.55 8.42 8.91 1f9pA1 LYS 61 HA 0.01 0.10 0.41 -0.75 4.32 4.08 1f9pA1 LYS 61 HB2 0.01 -0.05 0.13 -0.04 1.87 1.92 1f9pA1 LYS 61 HB3 0.01 -0.01 0.08 -0.04 1.79 1.83 1f9pA1 LYS 61 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 1f9pA1 LYS 61 HG3 0.01 0.11 -0.20 -0.04 1.46 1.33 1f9pA1 LYS 61 HD2 0.01 -0.06 0.03 -0.04 1.69 1.62 1f9pA1 LYS 61 HD3 0.01 -0.07 0.01 -0.04 1.68 1.59 1f9pA1 LYS 61 HE2 0.01 0.58 0.07 -0.04 2.99 3.61 1f9pA1 LYS 61 HE3 0.01 -0.12 0.03 -0.04 2.99 2.87 1f9pA1 ASP 62 H 0.01 0.01 -0.30 -0.55 8.40 7.57 1f9pA1 ASP 62 HA 0.00 0.24 0.77 -0.75 4.63 4.90 1f9pA1 ASP 62 HB2 0.00 0.03 0.17 -0.04 2.71 2.87 1f9pA1 ASP 62 HB3 0.01 0.02 0.05 -0.04 2.70 2.74 1f9pA1 GLY 63 H 0.00 0.63 -0.39 -0.55 8.43 8.12 1f9pA1 GLY 63 HA2 0.00 0.06 0.26 -0.51 4.01 3.82 1f9pA1 GLY 63 HA3 0.00 0.13 0.57 -0.51 4.01 4.20 1f9pA1 ARG 64 H 0.00 -0.05 -0.32 -0.55 8.46 7.54 1f9pA1 ARG 64 HA -0.00 0.11 0.44 -0.75 4.34 4.13 1f9pA1 ARG 64 HB2 -0.00 0.03 0.02 -0.04 1.90 1.91 1f9pA1 ARG 64 HB3 -0.00 -0.10 0.02 -0.04 1.80 1.68 1f9pA1 ARG 64 HG2 -0.00 0.07 -0.21 -0.04 1.67 1.48 1f9pA1 ARG 64 HG3 -0.00 0.03 0.03 -0.04 1.67 1.68 1f9pA1 ARG 64 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 1f9pA1 ARG 64 HD3 -0.01 -0.05 -0.09 -0.04 3.22 3.03 1f9pA1 LYS 65 H -0.00 0.18 0.23 -0.55 8.42 8.27 1f9pA1 LYS 65 HA -0.00 0.37 1.12 -0.75 4.32 5.06 1f9pA1 LYS 65 HB2 -0.00 -0.04 0.15 -0.04 1.87 1.94 1f9pA1 LYS 65 HB3 -0.00 -0.01 -0.03 -0.04 1.79 1.71 1f9pA1 LYS 65 HG2 -0.00 0.03 -0.14 -0.04 1.46 1.31 1f9pA1 LYS 65 HG3 -0.00 0.08 -0.02 -0.04 1.46 1.47 1f9pA1 LYS 65 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 1f9pA1 LYS 65 HD3 -0.00 -0.02 -0.09 -0.04 1.68 1.53 1f9pA1 LYS 65 HE2 0.00 0.01 -0.06 -0.04 2.99 2.89 1f9pA1 LYS 65 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1f9pA1 ILE 66 H -0.00 0.60 0.33 -0.55 8.25 8.62 1f9pA1 ILE 66 HA -0.01 0.17 0.92 -0.75 4.18 4.52 1f9pA1 ILE 66 HB -0.01 0.00 0.11 -0.04 1.89 1.94 1f9pA1 ILE 66 HG12 -0.01 0.06 -0.04 -0.04 1.49 1.47 1f9pA1 ILE 66 HG13 -0.01 -0.07 -0.25 -0.04 1.21 0.84 1f9pA1 ILE 66 HG23 -0.01 -0.00 -0.24 -0.04 0.93 0.64 1f9pA1 ILE 66 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.67 1f9pA1 CYS 67 H -0.01 0.16 0.29 -0.55 8.50 8.40 1f9pA1 CYS 67 HA -0.00 0.35 1.12 -0.75 4.58 5.30 1f9pA1 CYS 67 HB2 -0.00 0.15 0.25 -0.04 2.97 3.32 1f9pA1 CYS 67 HB3 -0.00 -0.00 0.08 -0.04 2.97 3.00 1f9pA1 LEU 68 H -0.00 0.68 0.41 -0.55 8.37 8.92 1f9pA1 LEU 68 HA -0.01 0.16 0.95 -0.75 4.35 4.69 1f9pA1 LEU 68 HB2 -0.00 0.01 -0.02 -0.04 1.64 1.59 1f9pA1 LEU 68 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 1f9pA1 LEU 68 HG -0.01 -0.02 -0.33 -0.04 1.64 1.25 1f9pA1 LEU 68 HD13 -0.00 0.00 -0.15 -0.04 0.93 0.73 1f9pA1 LEU 68 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.79 1f9pA1 ASP 69 H -0.01 0.16 0.12 -0.55 8.40 8.12 1f9pA1 ASP 69 HA -0.00 0.19 0.55 -0.75 4.63 4.62 1f9pA1 ASP 69 HB2 -0.01 0.06 0.09 -0.04 2.71 2.81 1f9pA1 ASP 69 HB3 -0.00 -0.07 0.21 -0.04 2.70 2.79 1f9pA1 PRO 70 HA 0.00 0.08 0.28 -0.51 4.44 4.29 1f9pA1 PRO 70 HB2 0.00 0.01 -0.04 -0.04 2.28 2.21 1f9pA1 PRO 70 HB3 0.00 0.03 -0.03 -0.04 2.02 1.98 1f9pA1 PRO 70 HG2 0.00 0.20 0.12 -0.04 2.03 2.31 1f9pA1 PRO 70 HG3 0.00 0.02 -0.02 -0.04 2.03 1.99 1f9pA1 PRO 70 HD2 -0.00 -0.01 0.20 -0.04 3.68 3.83 1f9pA1 PRO 70 HD3 -0.00 0.25 0.41 -0.04 3.65 4.27 1f9pA1 ASP 71 H -0.00 0.07 -0.25 -0.55 8.40 7.67 1f9pA1 ASP 71 HA 0.00 0.21 0.60 -0.75 4.63 4.69 1f9pA1 ASP 71 HB2 -0.00 -0.02 -0.01 -0.04 2.71 2.64 1f9pA1 ASP 71 HB3 0.00 0.03 0.10 -0.04 2.70 2.79 1f9pA1 ALA 72 H -0.00 0.29 -0.38 -0.55 8.40 7.76 1f9pA1 ALA 72 HA -0.00 0.18 0.56 -0.75 4.34 4.33 1f9pA1 ALA 72 HB3 -0.00 0.01 0.15 -0.04 1.41 1.53 1f9pA1 PRO 73 HA 0.00 0.10 0.35 -0.51 4.44 4.38 1f9pA1 PRO 73 HB2 0.00 -0.00 0.05 -0.04 2.28 2.28 1f9pA1 PRO 73 HB3 0.00 0.06 0.10 -0.04 2.02 2.15 1f9pA1 PRO 73 HG2 0.00 0.04 0.12 -0.04 2.03 2.15 1f9pA1 PRO 73 HG3 0.00 0.11 0.14 -0.04 2.03 2.25 1f9pA1 PRO 73 HD2 0.00 0.02 0.24 -0.04 3.68 3.89 1f9pA1 PRO 73 HD3 0.00 0.33 0.40 -0.04 3.65 4.34 1f9pA1 ARG 74 H 0.00 0.06 -0.46 -0.55 8.46 7.50 1f9pA1 ARG 74 HA 0.01 0.11 0.43 -0.75 4.34 4.14 1f9pA1 ARG 74 HB2 0.00 0.04 0.07 -0.04 1.90 1.97 1f9pA1 ARG 74 HB3 0.00 -0.05 0.05 -0.04 1.80 1.76 1f9pA1 ARG 74 HG2 0.00 0.01 -0.21 -0.04 1.67 1.43 1f9pA1 ARG 74 HG3 0.01 0.03 0.04 -0.04 1.67 1.71 1f9pA1 ARG 74 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 1f9pA1 ARG 74 HD3 -0.01 -0.07 0.03 -0.04 3.22 3.13 1f9pA1 ILE 75 H 0.00 0.31 -0.08 -0.55 8.25 7.94 1f9pA1 ILE 75 HA 0.00 0.04 0.51 -0.75 4.18 3.98 1f9pA1 ILE 75 HB -0.00 0.24 0.10 -0.04 1.89 2.19 1f9pA1 ILE 75 HG12 -0.00 -0.13 0.13 -0.04 1.49 1.44 1f9pA1 ILE 75 HG13 -0.00 -0.05 0.12 -0.04 1.21 1.23 1f9pA1 ILE 75 HG23 -0.00 -0.02 -0.25 -0.04 0.93 0.61 1f9pA1 ILE 75 HD13 -0.01 0.01 0.00 -0.04 0.88 0.84 1f9pA1 LYS 76 H 0.00 0.47 -0.15 -0.55 8.42 8.18 1f9pA1 LYS 76 HA 0.00 0.05 0.36 -0.75 4.32 3.97 1f9pA1 LYS 76 HB2 0.00 0.08 0.03 -0.04 1.87 1.94 1f9pA1 LYS 76 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 1f9pA1 LYS 76 HG2 0.00 0.06 -0.01 -0.04 1.46 1.47 1f9pA1 LYS 76 HG3 0.00 0.07 -0.21 -0.04 1.46 1.29 1f9pA1 LYS 76 HD2 0.00 -0.06 -0.08 -0.04 1.69 1.52 1f9pA1 LYS 76 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.58 1f9pA1 LYS 76 HE2 0.00 0.01 -0.21 -0.04 2.99 2.75 1f9pA1 LYS 76 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.87 1f9pA1 LYS 77 H 0.01 0.34 -0.44 -0.55 8.42 7.77 1f9pA1 LYS 77 HA 0.01 0.05 0.48 -0.75 4.32 4.11 1f9pA1 LYS 77 HB2 0.01 0.14 0.17 -0.04 1.87 2.15 1f9pA1 LYS 77 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 1f9pA1 LYS 77 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1f9pA1 LYS 77 HG3 0.01 0.10 0.07 -0.04 1.46 1.59 1f9pA1 LYS 77 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.56 1f9pA1 LYS 77 HD3 0.01 -0.04 -0.11 -0.04 1.68 1.49 1f9pA1 LYS 77 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1f9pA1 LYS 77 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1f9pA1 ILE 78 H 0.01 0.41 -0.09 -0.55 8.25 8.02 1f9pA1 ILE 78 HA 0.02 0.02 0.44 -0.75 4.18 3.89 1f9pA1 ILE 78 HB 0.01 0.05 0.17 -0.04 1.89 2.07 1f9pA1 ILE 78 HG12 0.03 -0.06 0.07 -0.04 1.49 1.49 1f9pA1 ILE 78 HG13 0.01 0.32 0.16 -0.04 1.21 1.66 1f9pA1 ILE 78 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1f9pA1 ILE 78 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.76 1f9pA1 VAL 79 H 0.01 0.60 -0.22 -0.55 8.24 8.08 1f9pA1 VAL 79 HA 0.01 0.03 0.34 -0.75 4.13 3.75 1f9pA1 VAL 79 HB 0.00 0.10 0.05 -0.04 2.12 2.24 1f9pA1 VAL 79 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.78 1f9pA1 VAL 79 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86 1f9pA1 GLN 80 H 0.01 0.37 -0.32 -0.55 8.47 7.97 1f9pA1 GLN 80 HA 0.00 0.01 0.41 -0.75 4.36 4.03 1f9pA1 GLN 80 HB2 0.00 0.15 0.19 -0.04 2.15 2.46 1f9pA1 GLN 80 HB3 0.01 0.06 0.13 -0.04 2.02 2.17 1f9pA1 GLN 80 HG2 0.00 -0.04 0.01 -0.04 2.40 2.33 1f9pA1 GLN 80 HG3 0.00 -0.02 -0.04 -0.04 2.39 2.29 1f9pA1 GLN 80 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.92 1f9pA1 GLN 80 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1f9pA1 LYS 81 H 0.01 0.60 -0.12 -0.55 8.42 8.36 1f9pA1 LYS 81 HA 0.01 -0.04 0.36 -0.75 4.32 3.89 1f9pA1 LYS 81 HB2 0.01 0.11 0.17 -0.04 1.87 2.13 1f9pA1 LYS 81 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 1f9pA1 LYS 81 HG2 0.01 0.32 0.12 -0.04 1.46 1.86 1f9pA1 LYS 81 HG3 0.02 -0.12 -0.02 -0.04 1.46 1.29 1f9pA1 LYS 81 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1f9pA1 LYS 81 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.59 1f9pA1 LYS 81 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1f9pA1 LYS 81 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1f9pA1 LYS 82 H 0.01 0.50 -0.11 -0.55 8.42 8.26 1f9pA1 LYS 82 HA 0.01 0.04 0.36 -0.75 4.32 3.98 1f9pA1 LYS 82 HB2 0.01 0.03 0.09 -0.04 1.87 1.95 1f9pA1 LYS 82 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 1f9pA1 LYS 82 HG2 0.01 0.23 0.05 -0.04 1.46 1.72 1f9pA1 LYS 82 HG3 0.01 -0.12 -0.08 -0.04 1.46 1.22 1f9pA1 LYS 82 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 1f9pA1 LYS 82 HD3 0.02 -0.09 0.06 -0.04 1.68 1.63 1f9pA1 LYS 82 HE2 0.01 -0.09 -0.11 -0.04 2.99 2.75 1f9pA1 LYS 82 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1f9pA1 LEU 83 H 0.00 0.40 -0.33 -0.55 8.37 7.90 1f9pA1 LEU 83 HA 0.00 -0.02 0.38 -0.75 4.35 3.96 1f9pA1 LEU 83 HB2 0.00 0.13 0.15 -0.04 1.64 1.88 1f9pA1 LEU 83 HB3 0.00 -0.13 0.02 -0.04 1.64 1.50 1f9pA1 LEU 83 HG 0.00 0.29 0.08 -0.04 1.64 1.98 1f9pA1 LEU 83 HD13 0.00 -0.06 -0.05 -0.04 0.93 0.78 1f9pA1 LEU 83 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.82 1f9pA1 ALA 84 H 0.00 0.38 -0.21 -0.55 8.40 8.03 1f9pA1 ALA 84 HA 0.00 -0.07 0.54 -0.75 4.34 4.06 1f9pA1 ALA 84 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 1f9pA1 GLY 85 H 0.00 -0.09 0.15 -0.55 8.43 7.94 1f9pA1 GLY 85 HA2 0.00 0.06 0.33 -0.51 4.01 3.90 1f9pA1 GLY 85 HA3 0.00 0.14 0.42 -0.51 4.01 4.06 1f9pA1 ASP 86 H 0.00 0.02 0.09 -0.55 8.40 7.96 1f9pA1 ASP 86 HA 0.00 0.24 0.60 -0.75 4.63 4.73 1f9pA1 ASP 86 HB2 0.00 -0.01 0.12 -0.04 2.71 2.78 1f9pA1 ASP 86 HB3 0.00 0.03 0.09 -0.04 2.70 2.78