============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 22 1.040 -2.144 -2.643 1.285 -99.200 -91.000 TRP6 22 1.020 -0.406 -1.309 0.412 -99.200 -91.000 HIS 29 0.900 7.067 -10.303 3.415 -99.200 -91.000 TYR 31 0.840 11.684 -2.193 2.111 -99.200 -91.000 TRP 40 1.040 -6.428 2.265 4.375 -99.200 -91.000 TRP6 40 1.020 -7.764 3.216 2.676 -99.200 -91.000 TYR 45 0.840 -4.010 10.090 -0.171 -99.200 -91.000 PHE 69 1.000 2.535 4.103 -2.053 -99.200 -91.000 TYR 75 0.840 -9.922 -1.262 -7.966 -99.200 -91.000 TYR 86 0.840 -12.207 5.491 3.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fe9A2 SER 1 HA -0.03 -0.04 0.21 -0.75 4.49 3.87 2fe9A2 SER 1 HB2 -0.03 -0.00 -0.03 -0.04 3.95 3.85 2fe9A2 SER 1 HB3 -0.03 -0.02 0.05 -0.04 3.93 3.88 2fe9A2 ASN 2 H -0.04 0.30 0.08 -0.55 8.53 8.32 2fe9A2 ASN 2 HA -0.02 0.04 0.47 -0.75 4.76 4.50 2fe9A2 ASN 2 HB2 -0.02 -0.00 -0.06 -0.04 2.88 2.75 2fe9A2 ASN 2 HB3 -0.02 0.15 -0.17 -0.04 2.79 2.71 2fe9A2 ASN 2 HD21 -0.03 0.01 -0.32 -0.04 7.03 6.65 2fe9A2 ASN 2 HD22 -0.03 -0.02 -0.06 -0.04 7.74 7.59 2fe9A2 SER 3 H -0.03 0.16 -0.02 -0.55 8.46 8.03 2fe9A2 SER 3 HA -0.07 0.02 0.50 -0.75 4.49 4.20 2fe9A2 SER 3 HB2 -0.04 0.15 -0.01 -0.04 3.95 4.02 2fe9A2 SER 3 HB3 -0.03 -0.04 0.18 -0.04 3.93 4.00 2fe9A2 SER 4 H -0.06 0.38 0.38 -0.55 8.46 8.61 2fe9A2 SER 4 HA -0.03 0.19 0.75 -0.75 4.49 4.64 2fe9A2 SER 4 HB2 -0.02 0.00 -0.24 -0.04 3.95 3.64 2fe9A2 SER 4 HB3 -0.03 0.01 -0.09 -0.04 3.93 3.78 2fe9A2 MET 5 H -0.08 0.03 0.17 -0.55 8.47 8.04 2fe9A2 MET 5 HA -0.11 0.00 0.32 -0.75 4.52 3.98 2fe9A2 MET 5 HB2 -0.02 0.17 -0.30 -0.04 2.15 1.96 2fe9A2 MET 5 HB3 0.00 0.00 0.10 -0.04 2.03 2.10 2fe9A2 MET 5 HG2 -0.02 -0.00 -0.23 -0.04 2.63 2.33 2fe9A2 MET 5 HG3 -0.06 -0.02 -0.09 -0.04 2.56 2.35 2fe9A2 MET 5 HE3 -0.09 0.04 -0.07 -0.04 2.10 1.93 2fe9A2 ASN 6 H -0.10 0.15 0.05 -0.55 8.53 8.09 2fe9A2 ASN 6 HA -0.02 0.23 0.49 -0.75 4.76 4.70 2fe9A2 ASN 6 HB2 -0.06 0.15 0.15 -0.04 2.88 3.07 2fe9A2 ASN 6 HB3 -0.08 -0.08 0.25 -0.04 2.79 2.84 2fe9A2 ASN 6 HD21 -0.03 0.09 0.03 -0.04 7.03 7.08 2fe9A2 ASN 6 HD22 -0.03 0.02 0.02 -0.04 7.74 7.71 2fe9A2 PRO 7 HA 0.12 0.08 0.21 -0.51 4.44 4.34 2fe9A2 PRO 7 HB2 -0.11 0.05 -0.01 -0.04 2.28 2.17 2fe9A2 PRO 7 HB3 0.34 0.06 0.08 -0.04 2.02 2.47 2fe9A2 PRO 7 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.01 2fe9A2 PRO 7 HG3 0.10 0.08 0.10 -0.04 2.03 2.26 2fe9A2 PRO 7 HD2 0.00 0.00 0.26 -0.04 3.68 3.91 2fe9A2 PRO 7 HD3 0.04 0.53 0.40 -0.04 3.65 4.58 2fe9A2 LYS 8 H -0.04 0.03 -0.54 -0.55 8.42 7.32 2fe9A2 LYS 8 HA -0.10 0.23 0.61 -0.75 4.32 4.31 2fe9A2 LYS 8 HB2 -0.04 -0.06 0.04 -0.04 1.87 1.77 2fe9A2 LYS 8 HB3 -0.05 0.04 -0.00 -0.04 1.79 1.74 2fe9A2 LYS 8 HG2 -0.05 0.04 -0.00 -0.04 1.46 1.40 2fe9A2 LYS 8 HG3 -0.08 0.05 -0.07 -0.04 1.46 1.32 2fe9A2 LYS 8 HD2 -0.04 -0.11 0.01 -0.04 1.69 1.51 2fe9A2 LYS 8 HD3 -0.03 0.04 0.00 -0.04 1.68 1.65 2fe9A2 LYS 8 HE2 -0.04 0.04 -0.02 -0.04 2.99 2.94 2fe9A2 LYS 8 HE3 -0.04 -0.05 -0.03 -0.04 2.99 2.83 2fe9A2 SER 9 H -0.04 0.11 -0.06 -0.55 8.46 7.93 2fe9A2 SER 9 HA -0.01 0.09 0.59 -0.75 4.49 4.40 2fe9A2 SER 9 HB2 -0.08 0.06 0.16 -0.04 3.95 4.05 2fe9A2 SER 9 HB3 -0.05 0.01 0.04 -0.04 3.93 3.89 2fe9A2 LEU 10 H -0.00 0.60 -0.01 -0.55 8.37 8.41 2fe9A2 LEU 10 HA 0.49 0.04 0.30 -0.75 4.35 4.43 2fe9A2 LEU 10 HB2 0.16 0.02 -0.18 -0.04 1.64 1.61 2fe9A2 LEU 10 HB3 0.39 0.03 -0.00 -0.04 1.64 2.02 2fe9A2 LEU 10 HG -0.11 0.14 -0.04 -0.04 1.64 1.59 2fe9A2 LEU 10 HD13 0.03 -0.07 -0.34 -0.04 0.93 0.51 2fe9A2 LEU 10 HD23 -0.53 -0.00 -0.06 -0.04 0.89 0.27 2fe9A2 THR 11 H 0.03 0.07 -1.26 -0.55 8.28 6.56 2fe9A2 THR 11 HA -0.11 0.15 0.74 -0.75 4.39 4.42 2fe9A2 THR 11 HB -0.02 -0.04 -0.03 -0.04 4.32 4.18 2fe9A2 THR 11 HG23 0.10 0.02 -0.25 -0.04 1.22 1.04 2fe9A2 ASP 12 H -0.02 0.45 -0.18 -0.55 8.40 8.11 2fe9A2 ASP 12 HA -0.08 0.26 1.04 -0.75 4.63 5.10 2fe9A2 ASP 12 HB2 -0.03 0.38 0.19 -0.04 2.71 3.20 2fe9A2 ASP 12 HB3 -0.01 -0.15 0.30 -0.04 2.70 2.80 2fe9A2 PRO 13 HA -0.25 0.05 0.27 -0.51 4.44 3.99 2fe9A2 PRO 13 HB2 -0.03 0.06 -0.04 -0.04 2.28 2.23 2fe9A2 PRO 13 HB3 -0.03 0.06 0.04 -0.04 2.02 2.04 2fe9A2 PRO 13 HG2 -0.03 0.01 0.13 -0.04 2.03 2.10 2fe9A2 PRO 13 HG3 -0.10 0.10 0.14 -0.04 2.03 2.12 2fe9A2 PRO 13 HD2 -0.06 0.12 0.27 -0.04 3.68 3.97 2fe9A2 PRO 13 HD3 -0.13 0.36 0.24 -0.04 3.65 4.09 2fe9A2 LYS 14 H -0.03 0.04 -0.80 -0.55 8.42 7.07 2fe9A2 LYS 14 HA 0.00 0.09 0.40 -0.75 4.32 4.06 2fe9A2 LYS 14 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 2fe9A2 LYS 14 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 2fe9A2 LYS 14 HG2 0.01 0.01 0.02 -0.04 1.46 1.45 2fe9A2 LYS 14 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 2fe9A2 LYS 14 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2fe9A2 LYS 14 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2fe9A2 LYS 14 HE2 0.03 0.03 -0.45 -0.04 2.99 2.56 2fe9A2 LYS 14 HE3 0.03 -0.02 -0.14 -0.04 2.99 2.82 2fe9A2 LEU 15 H 0.03 0.36 0.04 -0.55 8.37 8.25 2fe9A2 LEU 15 HA 0.13 0.07 0.43 -0.75 4.35 4.23 2fe9A2 LEU 15 HB2 0.24 0.26 0.14 -0.04 1.64 2.25 2fe9A2 LEU 15 HB3 0.41 -0.08 -0.10 -0.04 1.64 1.83 2fe9A2 LEU 15 HG 0.04 -0.04 -0.04 -0.04 1.64 1.56 2fe9A2 LEU 15 HD13 0.06 0.02 -0.27 -0.04 0.93 0.70 2fe9A2 LEU 15 HD23 0.03 -0.01 0.05 -0.04 0.89 0.91 2fe9A2 LEU 16 H -0.02 0.40 -0.14 -0.55 8.37 8.06 2fe9A2 LEU 16 HA -0.35 0.03 0.23 -0.75 4.35 3.51 2fe9A2 LEU 16 HB2 -0.57 -0.03 -0.04 -0.04 1.64 0.96 2fe9A2 LEU 16 HB3 -1.65 -0.03 -0.07 -0.04 1.64 -0.15 2fe9A2 LEU 16 HG -0.22 0.22 -0.39 -0.04 1.64 1.21 2fe9A2 LEU 16 HD13 -0.81 -0.03 -0.47 -0.04 0.93 -0.41 2fe9A2 LEU 16 HD23 -0.33 -0.01 -0.25 -0.04 0.89 0.27 2fe9A2 LYS 17 H -0.04 0.54 -0.25 -0.55 8.42 8.12 2fe9A2 LYS 17 HA 0.12 0.07 0.51 -0.75 4.32 4.26 2fe9A2 LYS 17 HB2 0.03 0.11 0.09 -0.04 1.87 2.06 2fe9A2 LYS 17 HB3 0.05 -0.05 0.08 -0.04 1.79 1.83 2fe9A2 LYS 17 HG2 0.10 0.10 0.10 -0.04 1.46 1.72 2fe9A2 LYS 17 HG3 0.02 -0.10 0.13 -0.04 1.46 1.47 2fe9A2 LYS 17 HD2 0.02 -0.00 -0.12 -0.04 1.69 1.55 2fe9A2 LYS 17 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 2fe9A2 LYS 17 HE2 0.07 0.29 -0.26 -0.04 2.99 3.05 2fe9A2 LYS 17 HE3 0.04 -0.18 -0.27 -0.04 2.99 2.53 2fe9A2 ASN 18 H 0.06 0.16 -0.75 -0.55 8.53 7.46 2fe9A2 ASN 18 HA 0.07 0.17 0.89 -0.75 4.76 5.13 2fe9A2 ASN 18 HB2 0.05 0.14 0.11 -0.04 2.88 3.15 2fe9A2 ASN 18 HB3 0.09 -0.15 0.32 -0.04 2.79 3.00 2fe9A2 ASN 18 HD21 0.05 -0.00 0.05 -0.04 7.03 7.09 2fe9A2 ASN 18 HD22 0.04 0.00 0.02 -0.04 7.74 7.76 2fe9A2 ILE 19 H 0.08 0.33 -0.24 -0.55 8.25 7.87 2fe9A2 ILE 19 HA 0.21 0.01 0.28 -0.75 4.18 3.93 2fe9A2 ILE 19 HB 0.08 0.04 0.10 -0.04 1.89 2.06 2fe9A2 ILE 19 HG12 -0.00 0.06 0.09 -0.04 1.49 1.59 2fe9A2 ILE 19 HG13 -0.05 0.63 0.18 -0.04 1.21 1.93 2fe9A2 ILE 19 HG23 0.17 0.03 -0.39 -0.04 0.93 0.70 2fe9A2 ILE 19 HD13 -0.33 -0.08 -0.18 -0.04 0.88 0.26 2fe9A2 PRO 20 HA 0.16 -0.02 0.38 -0.51 4.44 4.45 2fe9A2 PRO 20 HB2 0.09 0.02 -0.01 -0.04 2.28 2.33 2fe9A2 PRO 20 HB3 0.10 -0.01 0.02 -0.04 2.02 2.08 2fe9A2 PRO 20 HG2 0.07 0.06 0.01 -0.04 2.03 2.13 2fe9A2 PRO 20 HG3 0.09 0.11 0.01 -0.04 2.03 2.19 2fe9A2 PRO 20 HD2 0.09 0.01 -0.24 -0.04 3.68 3.50 2fe9A2 PRO 20 HD3 0.10 0.22 0.07 -0.04 3.65 4.00 2fe9A2 MET 21 H 0.13 0.38 -0.24 -0.55 8.47 8.19 2fe9A2 MET 21 HA 0.07 0.00 0.50 -0.75 4.52 4.34 2fe9A2 MET 21 HB2 0.07 -0.02 0.15 -0.04 2.15 2.32 2fe9A2 MET 21 HB3 0.11 0.11 0.11 -0.04 2.03 2.32 2fe9A2 MET 21 HG2 0.04 0.01 -0.05 -0.04 2.63 2.59 2fe9A2 MET 21 HG3 0.03 -0.07 0.03 -0.04 2.56 2.50 2fe9A2 MET 21 HE3 0.00 -0.02 -0.04 -0.04 2.10 2.01 2fe9A2 TRP 22 H 0.31 0.78 -0.02 -0.55 7.97 8.50 2fe9A2 TRP 22 HA 0.02 -0.07 0.29 -0.75 4.62 4.11 2fe9A2 TRP 22 HB2 0.04 0.25 -0.39 -0.04 3.23 3.09 2fe9A2 TRP 22 HB3 0.08 0.19 0.05 -0.04 3.23 3.51 2fe9A2 TRP 22 HD1 -0.03 -0.03 -0.23 -0.04 7.22 6.89 2fe9A2 TRP 22 HE1 0.03 0.08 0.02 -0.04 10.20 10.29 2fe9A2 TRP 22 HE3 0.13 0.08 -0.26 -0.04 7.59 7.50 2fe9A2 TRP 22 HZ2 0.20 0.18 -0.08 -0.04 7.44 7.69 2fe9A2 TRP 22 HZ3 0.25 -0.01 -0.16 -0.04 7.13 7.17 2fe9A2 TRP 22 HH2 0.40 0.00 -0.25 -0.04 7.19 7.30 2fe9A2 LEU 23 H 0.31 0.67 -0.45 -0.55 8.37 8.35 2fe9A2 LEU 23 HA -0.08 0.05 0.34 -0.75 4.35 3.91 2fe9A2 LEU 23 HB2 0.20 0.26 -0.10 -0.04 1.64 1.97 2fe9A2 LEU 23 HB3 0.14 -0.28 -0.85 -0.04 1.64 0.60 2fe9A2 LEU 23 HG 0.53 0.16 -0.19 -0.04 1.64 2.11 2fe9A2 LEU 23 HD13 0.25 0.00 -0.35 -0.04 0.93 0.78 2fe9A2 LEU 23 HD23 0.32 -0.01 -0.15 -0.04 0.89 1.00 2fe9A2 LYS 24 H 0.08 0.42 -0.35 -0.55 8.42 8.01 2fe9A2 LYS 24 HA 0.12 -0.09 0.42 -0.75 4.32 4.01 2fe9A2 LYS 24 HB2 0.01 0.11 0.32 -0.04 1.87 2.27 2fe9A2 LYS 24 HB3 -0.04 0.04 0.02 -0.04 1.79 1.77 2fe9A2 LYS 24 HG2 -0.25 -0.08 0.07 -0.04 1.46 1.15 2fe9A2 LYS 24 HG3 -0.10 -0.00 0.04 -0.04 1.46 1.35 2fe9A2 LYS 24 HD2 -0.21 -0.01 0.01 -0.04 1.69 1.43 2fe9A2 LYS 24 HD3 -0.10 0.08 -0.03 -0.04 1.68 1.58 2fe9A2 LYS 24 HE2 -0.07 -0.10 0.21 -0.04 2.99 2.99 2fe9A2 LYS 24 HE3 -0.81 -0.05 0.03 -0.04 2.99 2.11 2fe9A2 SER 25 H -0.08 0.40 -0.31 -0.55 8.46 7.92 2fe9A2 SER 25 HA -0.07 0.22 0.51 -0.75 4.49 4.40 2fe9A2 SER 25 HB2 -0.23 0.15 0.04 -0.04 3.95 3.87 2fe9A2 SER 25 HB3 -0.13 -0.11 0.17 -0.04 3.93 3.82 2fe9A2 LEU 26 H -0.13 0.25 -0.86 -0.55 8.37 7.09 2fe9A2 LEU 26 HA -0.14 0.06 0.86 -0.75 4.35 4.37 2fe9A2 LEU 26 HB2 -0.21 -0.01 0.07 -0.04 1.64 1.45 2fe9A2 LEU 26 HB3 -0.20 -0.03 0.13 -0.04 1.64 1.50 2fe9A2 LEU 26 HG -0.62 0.18 -0.10 -0.04 1.64 1.06 2fe9A2 LEU 26 HD13 -1.19 -0.01 -0.09 -0.04 0.93 -0.40 2fe9A2 LEU 26 HD23 -0.32 -0.03 -0.02 -0.04 0.89 0.48 2fe9A2 ARG 27 H 0.01 0.34 -0.30 -0.55 8.46 7.95 2fe9A2 ARG 27 HA 0.16 0.09 0.31 -0.75 4.34 4.14 2fe9A2 ARG 27 HB2 -0.03 0.19 -0.23 -0.04 1.90 1.80 2fe9A2 ARG 27 HB3 -0.02 -0.04 0.19 -0.04 1.80 1.88 2fe9A2 ARG 27 HG2 -0.00 0.00 -0.37 -0.04 1.67 1.27 2fe9A2 ARG 27 HG3 -0.00 -0.09 -0.05 -0.04 1.67 1.49 2fe9A2 ARG 27 HD2 0.08 -0.07 0.03 -0.04 3.22 3.22 2fe9A2 ARG 27 HD3 0.10 0.12 -0.03 -0.04 3.22 3.37 2fe9A2 LEU 28 H -0.01 0.43 -0.54 -0.55 8.37 7.71 2fe9A2 LEU 28 HA -0.15 0.18 0.80 -0.75 4.35 4.42 2fe9A2 LEU 28 HB2 0.06 0.05 -0.03 -0.04 1.64 1.68 2fe9A2 LEU 28 HB3 0.17 -0.09 0.11 -0.04 1.64 1.79 2fe9A2 LEU 28 HG -0.00 0.08 -0.20 -0.04 1.64 1.48 2fe9A2 LEU 28 HD13 -0.03 0.04 -0.02 -0.04 0.93 0.88 2fe9A2 LEU 28 HD23 0.17 0.01 -0.02 -0.04 0.89 1.00 2fe9A2 HIS 29 H -0.01 0.26 -0.55 -0.55 8.41 7.56 2fe9A2 HIS 29 HA 0.05 0.14 0.35 -0.75 4.63 4.42 2fe9A2 HIS 29 HB2 0.01 0.01 0.03 -0.04 3.26 3.28 2fe9A2 HIS 29 HB3 0.01 0.06 -0.03 -0.04 3.20 3.19 2fe9A2 HIS 29 HD2 -0.03 -0.01 -0.20 -0.04 6.97 6.70 2fe9A2 HIS 29 HE1 -0.04 0.06 -0.01 -0.04 7.75 7.72 2fe9A2 LYS 30 H -0.52 0.07 -0.84 -0.55 8.42 6.57 2fe9A2 LYS 30 HA -0.27 0.10 0.37 -0.75 4.32 3.76 2fe9A2 LYS 30 HB2 -0.80 0.02 -0.07 -0.04 1.87 0.97 2fe9A2 LYS 30 HB3 -0.44 0.05 0.06 -0.04 1.79 1.42 2fe9A2 LYS 30 HG2 -0.46 0.19 0.11 -0.04 1.46 1.26 2fe9A2 LYS 30 HG3 -0.50 -0.07 -0.03 -0.04 1.46 0.83 2fe9A2 LYS 30 HD2 -0.78 -0.06 -0.01 -0.04 1.69 0.79 2fe9A2 LYS 30 HD3 -0.36 0.01 0.03 -0.04 1.68 1.32 2fe9A2 LYS 30 HE2 -0.17 0.40 0.13 -0.04 2.99 3.31 2fe9A2 LYS 30 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.87 2fe9A2 TYR 31 H -0.14 0.56 -0.40 -0.55 8.29 7.77 2fe9A2 TYR 31 HA 0.03 0.15 0.70 -0.75 4.56 4.69 2fe9A2 TYR 31 HB2 0.06 0.13 0.02 -0.04 3.06 3.23 2fe9A2 TYR 31 HB3 0.06 -0.04 0.04 -0.04 2.98 2.99 2fe9A2 TYR 31 HD2 0.01 0.06 -0.12 -0.04 7.15 7.07 2fe9A2 TYR 31 HE2 -0.01 0.04 -0.02 -0.04 6.85 6.82 2fe9A2 SER 32 H 0.08 0.54 -0.62 -0.55 8.46 7.92 2fe9A2 SER 32 HA 0.17 0.09 0.34 -0.75 4.49 4.33 2fe9A2 SER 32 HB2 0.10 0.21 0.18 -0.04 3.95 4.40 2fe9A2 SER 32 HB3 0.11 -0.04 0.01 -0.04 3.93 3.97 2fe9A2 ASP 33 H 0.09 0.20 -0.14 -0.55 8.40 8.00 2fe9A2 ASP 33 HA 0.07 0.10 0.41 -0.75 4.63 4.45 2fe9A2 ASP 33 HB2 0.06 0.02 0.09 -0.04 2.71 2.84 2fe9A2 ASP 33 HB3 0.07 -0.00 0.07 -0.04 2.70 2.80 2fe9A2 ALA 34 H 0.12 0.05 -0.26 -0.55 8.40 7.77 2fe9A2 ALA 34 HA 0.06 0.14 0.36 -0.75 4.34 4.15 2fe9A2 ALA 34 HB3 0.09 0.03 -0.20 -0.04 1.41 1.30 2fe9A2 LEU 35 H 0.13 0.28 -0.53 -0.55 8.37 7.71 2fe9A2 LEU 35 HA 0.08 0.14 0.75 -0.75 4.35 4.56 2fe9A2 LEU 35 HB2 0.20 0.13 0.00 -0.04 1.64 1.93 2fe9A2 LEU 35 HB3 0.18 -0.01 0.00 -0.04 1.64 1.77 2fe9A2 LEU 35 HG 0.18 -0.03 -0.06 -0.04 1.64 1.69 2fe9A2 LEU 35 HD13 0.11 0.01 -0.24 -0.04 0.93 0.77 2fe9A2 LEU 35 HD23 0.29 -0.02 -0.10 -0.04 0.89 1.01 2fe9A2 SER 36 H 0.09 0.27 -0.21 -0.55 8.46 8.06 2fe9A2 SER 36 HA 0.07 -0.01 0.42 -0.75 4.49 4.22 2fe9A2 SER 36 HB2 0.08 0.03 0.12 -0.04 3.95 4.14 2fe9A2 SER 36 HB3 0.05 0.03 0.20 -0.04 3.93 4.17 2fe9A2 GLY 37 H 0.03 0.25 -0.17 -0.55 8.43 8.00 2fe9A2 GLY 37 HA2 0.00 0.00 0.31 -0.51 4.01 3.82 2fe9A2 GLY 37 HA3 0.01 0.01 0.24 -0.51 4.01 3.76 2fe9A2 THR 38 H 0.00 0.19 -1.19 -0.55 8.28 6.73 2fe9A2 THR 38 HA -0.07 0.13 0.91 -0.75 4.39 4.61 2fe9A2 THR 38 HB -0.03 0.07 0.08 -0.04 4.32 4.39 2fe9A2 THR 38 HG23 -0.13 -0.01 -0.17 -0.04 1.22 0.87 2fe9A2 PRO 39 HA -0.07 0.21 0.44 -0.51 4.44 4.51 2fe9A2 PRO 39 HB2 -0.38 -0.15 0.11 -0.04 2.28 1.82 2fe9A2 PRO 39 HB3 -0.14 0.15 0.15 -0.04 2.02 2.15 2fe9A2 PRO 39 HG2 -0.31 -0.21 -0.05 -0.04 2.03 1.41 2fe9A2 PRO 39 HG3 -0.21 0.11 0.05 -0.04 2.03 1.93 2fe9A2 PRO 39 HD2 -0.14 0.06 0.22 -0.04 3.68 3.77 2fe9A2 PRO 39 HD3 -0.10 0.24 0.14 -0.04 3.65 3.90 2fe9A2 TRP 40 H -0.02 0.31 0.17 -0.55 7.97 7.88 2fe9A2 TRP 40 HA -0.63 0.12 0.59 -0.75 4.62 3.95 2fe9A2 TRP 40 HB2 -0.59 0.03 0.01 -0.04 3.23 2.63 2fe9A2 TRP 40 HB3 -0.59 0.12 0.14 -0.04 3.23 2.85 2fe9A2 TRP 40 HD1 -0.20 0.21 -0.10 -0.04 7.22 7.09 2fe9A2 TRP 40 HE1 -0.13 0.44 -0.60 -0.04 10.20 9.87 2fe9A2 TRP 40 HE3 -0.27 -0.01 -0.28 -0.04 7.59 7.00 2fe9A2 TRP 40 HZ2 -0.58 -0.07 -0.25 -0.04 7.44 6.50 2fe9A2 TRP 40 HZ3 -0.24 0.05 -0.16 -0.04 7.13 6.74 2fe9A2 TRP 40 HH2 -0.98 0.03 -0.10 -0.04 7.19 6.10 2fe9A2 ILE 41 H -1.85 0.20 -0.02 -0.55 8.25 6.02 2fe9A2 ILE 41 HA -1.29 0.08 0.20 -0.75 4.18 2.42 2fe9A2 ILE 41 HB -1.85 0.04 0.05 -0.04 1.89 0.09 2fe9A2 ILE 41 HG12 -0.73 0.01 -0.03 -0.04 1.49 0.71 2fe9A2 ILE 41 HG13 -1.12 0.02 0.04 -0.04 1.21 0.12 2fe9A2 ILE 41 HG23 -0.64 -0.01 -0.19 -0.04 0.93 0.05 2fe9A2 ILE 41 HD13 -1.18 0.00 -0.03 -0.04 0.88 -0.37 2fe9A2 GLU 42 H -0.54 -0.02 -1.07 -0.55 8.60 6.42 2fe9A2 GLU 42 HA -0.35 0.19 0.74 -0.75 4.29 4.12 2fe9A2 GLU 42 HB2 -0.25 0.07 -0.05 -0.04 2.09 1.81 2fe9A2 GLU 42 HB3 -0.18 -0.00 -0.07 -0.04 1.99 1.70 2fe9A2 GLU 42 HG2 -0.22 0.03 -0.09 -0.04 2.34 2.01 2fe9A2 GLU 42 HG3 -0.32 -0.06 -0.16 -0.04 2.34 1.76 2fe9A2 LEU 43 H -0.36 0.40 -0.09 -0.55 8.37 7.77 2fe9A2 LEU 43 HA -0.29 -0.00 0.40 -0.75 4.35 3.70 2fe9A2 LEU 43 HB2 -0.36 0.26 0.33 -0.04 1.64 1.83 2fe9A2 LEU 43 HB3 -0.44 -0.07 0.03 -0.04 1.64 1.12 2fe9A2 LEU 43 HG -0.11 -0.05 -0.06 -0.04 1.64 1.37 2fe9A2 LEU 43 HD13 0.33 -0.05 -0.06 -0.04 0.93 1.11 2fe9A2 LEU 43 HD23 -0.05 0.09 -0.00 -0.04 0.89 0.89 2fe9A2 ILE 44 H -0.39 0.64 0.05 -0.55 8.25 8.00 2fe9A2 ILE 44 HA -0.32 -0.07 0.32 -0.75 4.18 3.36 2fe9A2 ILE 44 HB 0.19 0.27 0.22 -0.04 1.89 2.53 2fe9A2 ILE 44 HG12 -0.32 0.31 -0.15 -0.04 1.49 1.29 2fe9A2 ILE 44 HG13 -0.05 0.09 -0.44 -0.04 1.21 0.77 2fe9A2 ILE 44 HG23 0.13 -0.01 0.01 -0.04 0.93 1.02 2fe9A2 ILE 44 HD13 0.06 -0.06 -0.19 -0.04 0.88 0.65 2fe9A2 TYR 45 H -0.32 0.05 -1.50 -0.55 8.29 5.97 2fe9A2 TYR 45 HA -0.16 0.10 0.77 -0.75 4.56 4.52 2fe9A2 TYR 45 HB2 -0.25 0.05 0.09 -0.04 3.06 2.91 2fe9A2 TYR 45 HB3 -0.16 -0.11 0.04 -0.04 2.98 2.71 2fe9A2 TYR 45 HD2 -0.14 -0.03 -0.29 -0.04 7.15 6.64 2fe9A2 TYR 45 HE2 -0.09 -0.06 -0.03 -0.04 6.85 6.62 2fe9A2 LEU 46 H -0.50 0.43 -0.03 -0.55 8.37 7.72 2fe9A2 LEU 46 HA -0.04 -0.01 0.39 -0.75 4.35 3.94 2fe9A2 LEU 46 HB2 -0.07 0.07 0.05 -0.04 1.64 1.65 2fe9A2 LEU 46 HB3 0.07 -0.32 0.19 -0.04 1.64 1.54 2fe9A2 LEU 46 HG -0.29 0.18 0.27 -0.04 1.64 1.75 2fe9A2 LEU 46 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 2fe9A2 LEU 46 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.73 2fe9A2 ASP 47 H 0.16 0.08 0.18 -0.55 8.40 8.28 2fe9A2 ASP 47 HA 0.29 0.25 0.52 -0.75 4.63 4.93 2fe9A2 ASP 47 HB2 0.06 -0.14 -0.02 -0.04 2.71 2.58 2fe9A2 ASP 47 HB3 0.07 -0.12 0.15 -0.04 2.70 2.76 2fe9A2 ASP 48 H 0.07 0.26 0.09 -0.55 8.40 8.27 2fe9A2 ASP 48 HA 0.01 0.05 0.21 -0.75 4.63 4.15 2fe9A2 ASP 48 HB2 0.00 0.07 0.09 -0.04 2.71 2.83 2fe9A2 ASP 48 HB3 0.02 -0.03 0.14 -0.04 2.70 2.79 2fe9A2 GLU 49 H 0.03 0.10 -0.16 -0.55 8.60 8.03 2fe9A2 GLU 49 HA 0.00 0.10 0.33 -0.75 4.29 3.97 2fe9A2 GLU 49 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 2fe9A2 GLU 49 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 2fe9A2 GLU 49 HG2 0.00 0.03 -0.24 -0.04 2.34 2.09 2fe9A2 GLU 49 HG3 0.00 0.01 0.00 -0.04 2.34 2.32 2fe9A2 THR 50 H 0.04 0.04 -0.24 -0.55 8.28 7.58 2fe9A2 THR 50 HA 0.01 0.09 0.38 -0.75 4.39 4.12 2fe9A2 THR 50 HB 0.07 -0.16 0.18 -0.04 4.32 4.37 2fe9A2 THR 50 HG23 0.01 0.04 -0.09 -0.04 1.22 1.13 2fe9A2 LEU 51 H 0.08 0.67 -0.07 -0.55 8.37 8.50 2fe9A2 LEU 51 HA 0.05 0.03 0.35 -0.75 4.35 4.02 2fe9A2 LEU 51 HB2 0.02 0.15 0.13 -0.04 1.64 1.90 2fe9A2 LEU 51 HB3 -0.04 -0.08 0.02 -0.04 1.64 1.50 2fe9A2 LEU 51 HG 0.31 0.03 -0.04 -0.04 1.64 1.90 2fe9A2 LEU 51 HD13 -0.07 -0.05 -0.18 -0.04 0.93 0.59 2fe9A2 LEU 51 HD23 0.27 -0.00 -0.04 -0.04 0.89 1.08 2fe9A2 GLU 52 H -0.02 0.43 -0.38 -0.55 8.60 8.09 2fe9A2 GLU 52 HA -0.09 0.08 -0.03 -0.75 4.29 3.49 2fe9A2 GLU 52 HB2 -0.03 0.04 0.10 -0.04 2.09 2.16 2fe9A2 GLU 52 HB3 -0.02 0.12 0.07 -0.04 1.99 2.12 2fe9A2 GLU 52 HG2 -0.03 -0.02 -0.14 -0.04 2.34 2.12 2fe9A2 GLU 52 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.26 2fe9A2 LYS 53 H -0.01 0.39 -0.17 -0.55 8.42 8.07 2fe9A2 LYS 53 HA -0.01 -0.01 0.31 -0.75 4.32 3.86 2fe9A2 LYS 53 HB2 -0.00 0.19 0.20 -0.04 1.87 2.21 2fe9A2 LYS 53 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.73 2fe9A2 LYS 53 HG2 -0.00 0.21 0.03 -0.04 1.46 1.66 2fe9A2 LYS 53 HG3 -0.00 -0.08 -0.02 -0.04 1.46 1.32 2fe9A2 LYS 53 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.57 2fe9A2 LYS 53 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 2fe9A2 LYS 53 HE2 -0.01 -0.06 -0.23 -0.04 2.99 2.65 2fe9A2 LYS 53 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 2fe9A2 LYS 54 H -0.02 0.31 -0.42 -0.55 8.42 7.73 2fe9A2 LYS 54 HA 0.00 0.09 0.54 -0.75 4.32 4.19 2fe9A2 LYS 54 HB2 -0.01 -0.18 -0.02 -0.04 1.87 1.62 2fe9A2 LYS 54 HB3 0.02 0.31 0.04 -0.04 1.79 2.12 2fe9A2 LYS 54 HG2 0.00 0.09 0.14 -0.04 1.46 1.65 2fe9A2 LYS 54 HG3 0.04 -0.08 -0.06 -0.04 1.46 1.33 2fe9A2 LYS 54 HD2 0.00 -0.05 -0.14 -0.04 1.69 1.47 2fe9A2 LYS 54 HD3 0.02 -0.15 -0.22 -0.04 1.68 1.29 2fe9A2 LYS 54 HE2 -0.00 -0.06 -0.07 -0.04 2.99 2.81 2fe9A2 LYS 54 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2fe9A2 GLY 55 H -0.10 0.36 0.04 -0.55 8.43 8.18 2fe9A2 GLY 55 HA2 -0.03 0.10 0.29 -0.51 4.01 3.86 2fe9A2 GLY 55 HA3 0.01 0.01 0.44 -0.51 4.01 3.95 2fe9A2 VAL 56 H -0.30 0.30 0.18 -0.55 8.24 7.88 2fe9A2 VAL 56 HA -1.90 -0.01 0.48 -0.75 4.13 1.94 2fe9A2 VAL 56 HB -0.23 -0.07 -0.08 -0.04 2.12 1.70 2fe9A2 VAL 56 HG13 -0.21 -0.03 -0.15 -0.04 0.97 0.55 2fe9A2 VAL 56 HG23 -0.26 0.04 0.03 -0.04 0.95 0.72 2fe9A2 LEU 57 H -0.23 0.51 0.31 -0.55 8.37 8.41 2fe9A2 LEU 57 HA -0.07 0.13 0.42 -0.75 4.35 4.08 2fe9A2 LEU 57 HB2 0.02 0.02 0.16 -0.04 1.64 1.80 2fe9A2 LEU 57 HB3 0.00 -0.06 -0.01 -0.04 1.64 1.53 2fe9A2 LEU 57 HG -0.01 -0.04 0.00 -0.04 1.64 1.55 2fe9A2 LEU 57 HD13 -0.06 0.01 -0.23 -0.04 0.93 0.61 2fe9A2 LEU 57 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 2fe9A2 ALA 58 H 0.03 0.10 -0.03 -0.55 8.40 7.95 2fe9A2 ALA 58 HA 0.03 0.09 0.44 -0.75 4.34 4.14 2fe9A2 ALA 58 HB3 0.11 -0.02 0.16 -0.04 1.41 1.61 2fe9A2 LEU 59 H 0.00 0.25 0.30 -0.55 8.37 8.38 2fe9A2 LEU 59 HA -0.01 0.08 0.40 -0.75 4.35 4.06 2fe9A2 LEU 59 HB2 0.00 -0.02 0.18 -0.04 1.64 1.75 2fe9A2 LEU 59 HB3 -0.00 0.04 -0.01 -0.04 1.64 1.62 2fe9A2 LEU 59 HG -0.00 0.02 0.06 -0.04 1.64 1.68 2fe9A2 LEU 59 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.94 2fe9A2 LEU 59 HD23 -0.00 0.04 0.10 -0.04 0.89 0.98 2fe9A2 GLY 60 H 0.01 -0.00 -0.44 -0.55 8.43 7.45 2fe9A2 GLY 60 HA2 -0.00 0.15 0.41 -0.51 4.01 4.05 2fe9A2 GLY 60 HA3 0.01 0.05 0.20 -0.51 4.01 3.76 2fe9A2 ALA 61 H 0.04 0.02 -0.22 -0.55 8.40 7.69 2fe9A2 ALA 61 HA 0.04 0.15 0.48 -0.75 4.34 4.25 2fe9A2 ALA 61 HB3 0.19 -0.01 0.06 -0.04 1.41 1.61 2fe9A2 ARG 62 H -0.02 0.64 -0.07 -0.55 8.46 8.46 2fe9A2 ARG 62 HA -0.05 0.07 0.40 -0.75 4.34 4.01 2fe9A2 ARG 62 HB2 -0.03 -0.04 0.01 -0.04 1.90 1.80 2fe9A2 ARG 62 HB3 -0.09 0.14 0.00 -0.04 1.80 1.81 2fe9A2 ARG 62 HG2 -0.04 0.25 -0.27 -0.04 1.67 1.57 2fe9A2 ARG 62 HG3 -0.03 -0.28 0.09 -0.04 1.67 1.41 2fe9A2 ARG 62 HD2 -0.02 0.09 0.01 -0.04 3.22 3.26 2fe9A2 ARG 62 HD3 -0.06 0.34 0.00 -0.04 3.22 3.46 2fe9A2 ARG 63 H -0.03 0.31 -0.03 -0.55 8.46 8.15 2fe9A2 ARG 63 HA -0.04 -0.05 0.36 -0.75 4.34 3.84 2fe9A2 ARG 63 HB2 -0.02 -0.05 0.13 -0.04 1.90 1.92 2fe9A2 ARG 63 HB3 -0.02 0.04 0.21 -0.04 1.80 1.99 2fe9A2 ARG 63 HG2 -0.02 0.11 -0.01 -0.04 1.67 1.71 2fe9A2 ARG 63 HG3 -0.02 -0.04 -0.31 -0.04 1.67 1.25 2fe9A2 ARG 63 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.09 2fe9A2 ARG 63 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2fe9A2 LYS 64 H -0.05 0.06 -1.22 -0.55 8.42 6.65 2fe9A2 LYS 64 HA -0.06 0.07 0.57 -0.75 4.32 4.15 2fe9A2 LYS 64 HB2 -0.03 0.19 0.13 -0.04 1.87 2.12 2fe9A2 LYS 64 HB3 -0.04 0.18 0.15 -0.04 1.79 2.03 2fe9A2 LYS 64 HG2 -0.04 0.01 -0.00 -0.04 1.46 1.38 2fe9A2 LYS 64 HG3 -0.06 -0.10 -0.20 -0.04 1.46 1.06 2fe9A2 LYS 64 HD2 -0.04 -0.06 0.08 -0.04 1.69 1.64 2fe9A2 LYS 64 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 2fe9A2 LYS 64 HE2 -0.04 -0.07 -0.08 -0.04 2.99 2.75 2fe9A2 LYS 64 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 2fe9A2 LEU 65 H -0.13 0.49 0.07 -0.55 8.37 8.26 2fe9A2 LEU 65 HA -0.18 -0.02 0.41 -0.75 4.35 3.81 2fe9A2 LEU 65 HB2 -0.23 0.14 0.20 -0.04 1.64 1.71 2fe9A2 LEU 65 HB3 -0.71 -0.01 -0.10 -0.04 1.64 0.78 2fe9A2 LEU 65 HG -0.01 0.00 0.04 -0.04 1.64 1.63 2fe9A2 LEU 65 HD13 0.11 0.01 -0.10 -0.04 0.93 0.91 2fe9A2 LEU 65 HD23 0.36 -0.01 -0.07 -0.04 0.89 1.13 2fe9A2 LEU 66 H -0.30 0.34 -0.72 -0.55 8.37 7.14 2fe9A2 LEU 66 HA -0.45 0.09 0.27 -0.75 4.35 3.51 2fe9A2 LEU 66 HB2 -0.09 0.35 0.03 -0.04 1.64 1.89 2fe9A2 LEU 66 HB3 -0.01 -0.01 0.00 -0.04 1.64 1.58 2fe9A2 LEU 66 HG -0.09 -0.02 -0.12 -0.04 1.64 1.37 2fe9A2 LEU 66 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 2fe9A2 LEU 66 HD23 0.14 -0.01 0.06 -0.04 0.89 1.04 2fe9A2 LYS 67 H -0.12 0.63 -0.48 -0.55 8.42 7.89 2fe9A2 LYS 67 HA 0.02 0.06 0.58 -0.75 4.32 4.23 2fe9A2 LYS 67 HB2 -0.04 0.22 0.16 -0.04 1.87 2.16 2fe9A2 LYS 67 HB3 -0.00 -0.04 -0.00 -0.04 1.79 1.71 2fe9A2 LYS 67 HG2 -0.03 0.02 0.06 -0.04 1.46 1.46 2fe9A2 LYS 67 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.45 2fe9A2 LYS 67 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 2fe9A2 LYS 67 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2fe9A2 LYS 67 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 2fe9A2 LYS 67 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2fe9A2 ALA 68 H -0.05 0.26 -0.12 -0.55 8.40 7.95 2fe9A2 ALA 68 HA 0.13 0.02 0.41 -0.75 4.34 4.14 2fe9A2 ALA 68 HB3 0.01 0.02 0.06 -0.04 1.41 1.47 2fe9A2 PHE 69 H 0.19 0.31 -0.48 -0.55 8.34 7.80 2fe9A2 PHE 69 HA 0.26 -0.02 0.44 -0.75 4.62 4.54 2fe9A2 PHE 69 HB2 0.12 0.09 0.10 -0.04 3.15 3.42 2fe9A2 PHE 69 HB3 0.14 0.41 0.03 -0.04 3.06 3.59 2fe9A2 PHE 69 HD2 0.23 -0.01 -0.33 -0.04 7.28 7.13 2fe9A2 PHE 69 HE2 0.19 -0.16 -0.42 -0.04 7.38 6.95 2fe9A2 PHE 69 HZ 0.11 -0.11 -0.16 -0.04 7.32 7.12 2fe9A2 GLY 70 H 0.23 0.33 -0.19 -0.55 8.43 8.26 2fe9A2 GLY 70 HA2 0.15 0.10 0.50 -0.51 4.01 4.26 2fe9A2 GLY 70 HA3 0.11 0.08 0.32 -0.51 4.01 4.00 2fe9A2 ILE 71 H 0.14 0.46 -0.06 -0.55 8.25 8.24 2fe9A2 ILE 71 HA -0.04 0.01 0.35 -0.75 4.18 3.74 2fe9A2 ILE 71 HB 0.18 0.04 -0.01 -0.04 1.89 2.06 2fe9A2 ILE 71 HG12 0.05 -0.04 0.05 -0.04 1.49 1.51 2fe9A2 ILE 71 HG13 0.07 0.07 0.16 -0.04 1.21 1.47 2fe9A2 ILE 71 HG23 0.26 -0.00 -0.07 -0.04 0.93 1.08 2fe9A2 ILE 71 HD13 0.06 0.00 -0.08 -0.04 0.88 0.82 2fe9A2 VAL 72 H 0.27 0.26 -0.61 -0.55 8.24 7.62 2fe9A2 VAL 72 HA 0.27 0.08 0.38 -0.75 4.13 4.11 2fe9A2 VAL 72 HB 0.34 0.10 0.07 -0.04 2.12 2.59 2fe9A2 VAL 72 HG13 0.26 0.00 -0.12 -0.04 0.97 1.07 2fe9A2 VAL 72 HG23 0.59 0.06 0.07 -0.04 0.95 1.63 2fe9A2 ILE 73 H 0.22 0.41 -0.12 -0.55 8.25 8.21 2fe9A2 ILE 73 HA 0.23 0.00 0.33 -0.75 4.18 3.99 2fe9A2 ILE 73 HB 0.14 0.08 0.26 -0.04 1.89 2.33 2fe9A2 ILE 73 HG12 0.41 -0.09 -0.01 -0.04 1.49 1.76 2fe9A2 ILE 73 HG13 0.25 0.13 0.10 -0.04 1.21 1.64 2fe9A2 ILE 73 HG23 0.11 -0.03 -0.11 -0.04 0.93 0.86 2fe9A2 ILE 73 HD13 0.15 -0.01 -0.06 -0.04 0.88 0.93 2fe9A2 ASP 74 H 0.06 0.65 -0.14 -0.55 8.40 8.42 2fe9A2 ASP 74 HA 0.03 0.05 0.42 -0.75 4.63 4.37 2fe9A2 ASP 74 HB2 -0.07 0.09 0.08 -0.04 2.71 2.77 2fe9A2 ASP 74 HB3 -0.29 0.02 0.06 -0.04 2.70 2.44 2fe9A2 TYR 75 H -0.07 0.49 -0.07 -0.55 8.29 8.08 2fe9A2 TYR 75 HA 0.06 0.01 0.39 -0.75 4.56 4.27 2fe9A2 TYR 75 HB2 0.07 0.19 0.12 -0.04 3.06 3.40 2fe9A2 TYR 75 HB3 0.04 -0.03 -0.03 -0.04 2.98 2.92 2fe9A2 TYR 75 HD2 0.05 0.02 0.00 -0.04 7.15 7.19 2fe9A2 TYR 75 HE2 0.03 -0.04 0.01 -0.04 6.85 6.81 2fe9A2 LYS 76 H 0.21 0.51 -0.59 -0.55 8.42 8.00 2fe9A2 LYS 76 HA 0.22 -0.07 0.44 -0.75 4.32 4.15 2fe9A2 LYS 76 HB2 0.32 0.05 0.03 -0.04 1.87 2.23 2fe9A2 LYS 76 HB3 0.24 0.30 0.21 -0.04 1.79 2.50 2fe9A2 LYS 76 HG2 0.37 -0.05 -0.17 -0.04 1.46 1.57 2fe9A2 LYS 76 HG3 0.43 -0.09 -0.06 -0.04 1.46 1.71 2fe9A2 LYS 76 HD2 0.17 0.09 -0.05 -0.04 1.69 1.86 2fe9A2 LYS 76 HD3 0.00 -0.07 -0.06 -0.04 1.68 1.51 2fe9A2 LYS 76 HE2 -0.08 -0.08 -0.10 -0.04 2.99 2.69 2fe9A2 LYS 76 HE3 0.27 0.04 -0.07 -0.04 2.99 3.18 2fe9A2 GLU 77 H 0.16 0.58 -0.03 -0.55 8.60 8.76 2fe9A2 GLU 77 HA 0.15 -0.00 0.49 -0.75 4.29 4.17 2fe9A2 GLU 77 HB2 0.08 0.10 0.27 -0.04 2.09 2.51 2fe9A2 GLU 77 HB3 0.08 -0.10 0.11 -0.04 1.99 2.04 2fe9A2 GLU 77 HG2 0.12 -0.08 0.06 -0.04 2.34 2.41 2fe9A2 GLU 77 HG3 0.13 0.37 0.11 -0.04 2.34 2.90 2fe9A2 ARG 78 H 0.15 0.31 -0.58 -0.55 8.46 7.78 2fe9A2 ARG 78 HA 0.09 0.11 0.66 -0.75 4.34 4.44 2fe9A2 ARG 78 HB2 0.21 0.02 0.13 -0.04 1.90 2.22 2fe9A2 ARG 78 HB3 0.14 -0.05 0.17 -0.04 1.80 2.02 2fe9A2 ARG 78 HG2 0.07 -0.02 -0.03 -0.04 1.67 1.65 2fe9A2 ARG 78 HG3 0.07 0.14 -0.16 -0.04 1.67 1.67 2fe9A2 ARG 78 HD2 0.18 -0.03 -0.11 -0.04 3.22 3.21 2fe9A2 ARG 78 HD3 0.16 -0.02 -0.01 -0.04 3.22 3.30 2fe9A2 ASP 79 H 0.13 0.30 -0.66 -0.55 8.40 7.63 2fe9A2 ASP 79 HA 0.11 0.08 0.34 -0.75 4.63 4.41 2fe9A2 ASP 79 HB2 0.05 0.12 0.05 -0.04 2.71 2.90 2fe9A2 ASP 79 HB3 0.04 -0.08 0.17 -0.04 2.70 2.80 2fe9A2 LEU 80 H 0.13 0.48 -0.37 -0.55 8.37 8.06 2fe9A2 LEU 80 HA 0.04 0.09 0.60 -0.75 4.35 4.32 2fe9A2 LEU 80 HB2 0.19 0.13 0.13 -0.04 1.64 2.05 2fe9A2 LEU 80 HB3 0.01 -0.06 0.02 -0.04 1.64 1.56 2fe9A2 LEU 80 HG -0.00 -0.02 0.07 -0.04 1.64 1.65 2fe9A2 LEU 80 HD13 0.13 0.06 -0.00 -0.04 0.93 1.08 2fe9A2 LEU 80 HD23 -0.20 -0.03 0.03 -0.04 0.89 0.65 2fe9A2 ILE 81 H 0.12 0.13 -0.22 -0.55 8.25 7.73 2fe9A2 ILE 81 HA -0.03 0.28 0.96 -0.75 4.18 4.64 2fe9A2 ILE 81 HB 0.15 -0.01 0.02 -0.04 1.89 2.01 2fe9A2 ILE 81 HG12 -0.10 0.16 -0.07 -0.04 1.49 1.44 2fe9A2 ILE 81 HG13 0.07 -0.04 -0.51 -0.04 1.21 0.68 2fe9A2 ILE 81 HG23 -0.39 0.03 -0.16 -0.04 0.93 0.38 2fe9A2 ILE 81 HD13 -0.22 -0.01 -0.05 -0.04 0.88 0.56 2fe9A2 ASP 82 H -0.01 0.18 0.16 -0.55 8.40 8.19 2fe9A2 ASP 82 HA 0.03 0.13 0.45 -0.75 4.63 4.48 2fe9A2 ASP 82 HB2 -0.00 0.12 0.20 -0.04 2.71 2.98 2fe9A2 ASP 82 HB3 0.02 -0.14 0.14 -0.04 2.70 2.67 2fe9A2 ARG 83 H -0.01 0.22 0.22 -0.55 8.46 8.33 2fe9A2 ARG 83 HA -0.32 0.13 0.40 -0.75 4.34 3.79 2fe9A2 ARG 83 HB2 -0.09 -0.02 0.10 -0.04 1.90 1.86 2fe9A2 ARG 83 HB3 -0.20 0.02 0.10 -0.04 1.80 1.68 2fe9A2 ARG 83 HG2 -0.16 0.05 0.12 -0.04 1.67 1.64 2fe9A2 ARG 83 HG3 -0.17 0.01 0.07 -0.04 1.67 1.53 2fe9A2 ARG 83 HD2 -0.58 -0.02 0.06 -0.04 3.22 2.64 2fe9A2 ARG 83 HD3 -1.40 -0.01 0.04 -0.04 3.22 1.82 2fe9A2 SER 84 H 0.06 -0.04 -0.61 -0.55 8.46 7.32 2fe9A2 SER 84 HA 0.07 0.12 0.39 -0.75 4.49 4.32 2fe9A2 SER 84 HB2 0.03 -0.02 0.04 -0.04 3.95 3.96 2fe9A2 SER 84 HB3 0.04 -0.04 -0.02 -0.04 3.93 3.87 2fe9A2 ALA 85 H 0.17 0.27 -0.24 -0.55 8.40 8.06 2fe9A2 ALA 85 HA 0.15 0.06 0.39 -0.75 4.34 4.18 2fe9A2 ALA 85 HB3 -0.21 -0.01 0.01 -0.04 1.41 1.17 2fe9A2 TYR 86 H 0.83 0.12 -0.41 -0.55 8.29 8.28 2fe9A2 TYR 86 HA 0.17 -0.04 0.08 -0.75 4.56 4.02 2fe9A2 TYR 86 HB2 0.11 0.35 0.07 -0.04 3.06 3.55 2fe9A2 TYR 86 HB3 0.02 -0.03 0.04 -0.04 2.98 2.97 2fe9A2 TYR 86 HD2 0.16 -0.01 -0.00 -0.04 7.15 7.26 2fe9A2 TYR 86 HE2 0.14 0.04 -0.14 -0.04 6.85 6.86