============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 32 0.840 -9.057 12.286 -9.497 -99.200 -91.000 HIS 41 0.900 -12.865 8.262 -6.319 -99.200 -91.000 PHE 46 1.000 -15.901 2.696 -0.318 -99.200 -91.000 TYR 50 0.840 -19.885 2.340 3.027 -99.200 -91.000 TRP 54 1.040 -13.252 2.971 4.953 -99.200 -91.000 TRP6 54 1.020 -14.377 1.317 3.703 -99.200 -91.000 HIS 55 0.900 -5.952 1.570 6.847 -99.200 -91.000 PHE 62 1.000 1.586 -2.340 -4.946 -99.200 -91.000 TYR 65 0.840 2.196 -7.906 7.018 -99.200 -91.000 HIS 68 0.900 -7.878 -6.795 6.990 -99.200 -91.000 HIS 72 0.900 -13.000 -3.760 8.326 -99.200 -91.000 PHE 73 1.000 -8.201 -7.974 2.301 -99.200 -91.000 TYR 75 0.840 -4.970 -7.373 -4.420 -99.200 -91.000 PHE 76 1.000 -11.474 -3.968 -6.484 -99.200 -91.000 TYR 77 0.840 -4.171 -8.046 -9.375 -99.200 -91.000 PHE 86 1.000 -6.533 -3.202 3.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f96A13 MET 1 HA 0.01 -0.15 0.22 -0.75 4.52 3.84 1f96A13 MET 1 HB2 0.01 -0.04 0.06 -0.04 2.15 2.13 1f96A13 MET 1 HB3 0.01 -0.00 0.06 -0.04 2.03 2.06 1f96A13 MET 1 HG2 0.01 0.03 -0.24 -0.04 2.63 2.38 1f96A13 MET 1 HG3 0.01 -0.06 0.01 -0.04 2.56 2.48 1f96A13 MET 1 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 1f96A13 CYS 2 H 0.01 -0.02 0.05 -0.55 8.50 7.99 1f96A13 CYS 2 HA 0.01 -0.15 0.40 -0.75 4.58 4.09 1f96A13 CYS 2 HB2 0.01 0.29 0.05 -0.04 2.97 3.28 1f96A13 CYS 2 HB3 0.01 -0.08 0.04 -0.04 2.97 2.90 1f96A13 ASP 3 H 0.01 -0.04 0.07 -0.55 8.40 7.90 1f96A13 ASP 3 HA 0.02 -0.13 0.37 -0.75 4.63 4.14 1f96A13 ASP 3 HB2 0.01 0.36 -0.02 -0.04 2.71 3.03 1f96A13 ASP 3 HB3 0.02 -0.07 0.04 -0.04 2.70 2.65 1f96A13 ARG 4 H 0.03 -0.02 0.05 -0.55 8.46 7.97 1f96A13 ARG 4 HA 0.05 -0.12 0.36 -0.75 4.34 3.88 1f96A13 ARG 4 HB2 0.03 0.40 0.02 -0.04 1.90 2.30 1f96A13 ARG 4 HB3 0.04 -0.01 -0.06 -0.04 1.80 1.73 1f96A13 ARG 4 HG2 0.03 -0.00 -0.03 -0.04 1.67 1.63 1f96A13 ARG 4 HG3 0.04 -0.07 0.04 -0.04 1.67 1.65 1f96A13 ARG 4 HD2 0.02 -0.00 -0.08 -0.04 3.22 3.12 1f96A13 ARG 4 HD3 0.02 -0.25 -0.22 -0.04 3.22 2.73 1f96A13 LYS 5 H 0.07 0.05 -0.06 -0.55 8.42 7.92 1f96A13 LYS 5 HA 0.04 0.22 0.50 -0.75 4.32 4.32 1f96A13 LYS 5 HB2 0.05 -0.18 0.04 -0.04 1.87 1.74 1f96A13 LYS 5 HB3 0.04 0.02 0.04 -0.04 1.79 1.85 1f96A13 LYS 5 HG2 0.03 -0.00 -0.84 -0.04 1.46 0.61 1f96A13 LYS 5 HG3 0.03 -0.08 -0.13 -0.04 1.46 1.23 1f96A13 LYS 5 HD2 0.02 -0.10 -0.01 -0.04 1.69 1.57 1f96A13 LYS 5 HD3 0.02 0.23 0.21 -0.04 1.68 2.10 1f96A13 LYS 5 HE2 0.02 0.11 -0.18 -0.04 2.99 2.90 1f96A13 LYS 5 HE3 0.02 -0.12 -0.06 -0.04 2.99 2.79 1f96A13 ALA 6 H 0.07 -0.01 0.10 -0.55 8.40 8.01 1f96A13 ALA 6 HA 0.11 -0.04 0.63 -0.75 4.34 4.29 1f96A13 ALA 6 HB3 0.29 0.05 -0.07 -0.04 1.41 1.64 1f96A13 VAL 7 H 0.12 0.16 0.17 -0.55 8.24 8.14 1f96A13 VAL 7 HA 0.07 0.16 0.67 -0.75 4.13 4.27 1f96A13 VAL 7 HB 0.03 0.09 -0.02 -0.04 2.12 2.18 1f96A13 VAL 7 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.89 1f96A13 VAL 7 HG23 0.03 -0.04 0.05 -0.04 0.95 0.94 1f96A13 ILE 8 H 0.06 0.19 0.18 -0.55 8.25 8.13 1f96A13 ILE 8 HA 0.18 0.16 1.00 -0.75 4.18 4.76 1f96A13 ILE 8 HB 0.03 -0.00 0.13 -0.04 1.89 2.00 1f96A13 ILE 8 HG12 -0.10 -0.02 -0.05 -0.04 1.49 1.27 1f96A13 ILE 8 HG13 -0.12 0.02 -0.13 -0.04 1.21 0.94 1f96A13 ILE 8 HG23 0.07 0.03 -0.20 -0.04 0.93 0.80 1f96A13 ILE 8 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.72 1f96A13 LYS 9 H 0.17 0.42 0.30 -0.55 8.42 8.75 1f96A13 LYS 9 HA 0.11 0.16 0.74 -0.75 4.32 4.57 1f96A13 LYS 9 HB2 0.42 -0.00 0.06 -0.04 1.87 2.30 1f96A13 LYS 9 HB3 0.25 0.01 0.02 -0.04 1.79 2.03 1f96A13 LYS 9 HG2 0.19 -0.04 -0.07 -0.04 1.46 1.49 1f96A13 LYS 9 HG3 0.34 -0.02 -0.04 -0.04 1.46 1.70 1f96A13 LYS 9 HD2 0.04 0.08 -0.20 -0.04 1.69 1.57 1f96A13 LYS 9 HD3 -0.13 -0.03 -0.09 -0.04 1.68 1.38 1f96A13 LYS 9 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1f96A13 LYS 9 HE3 0.09 0.03 0.04 -0.04 2.99 3.10 1f96A13 ASN 10 H 0.27 0.30 0.20 -0.55 8.53 8.75 1f96A13 ASN 10 HA 0.15 0.10 0.48 -0.75 4.76 4.73 1f96A13 ASN 10 HB2 0.15 -0.01 0.00 -0.04 2.88 2.99 1f96A13 ASN 10 HB3 0.15 0.21 -0.06 -0.04 2.79 3.06 1f96A13 ASN 10 HD21 0.13 0.02 -0.15 -0.04 7.03 7.00 1f96A13 ASN 10 HD22 0.42 -0.01 -0.09 -0.04 7.74 8.02 1f96A13 ALA 11 H 0.15 0.29 0.14 -0.55 8.40 8.43 1f96A13 ALA 11 HA 0.46 0.03 0.55 -0.75 4.34 4.63 1f96A13 ALA 11 HB3 0.08 0.04 0.07 -0.04 1.41 1.56 1f96A13 ASP 12 H 0.37 0.44 0.08 -0.55 8.40 8.74 1f96A13 ASP 12 HA 0.04 0.25 0.94 -0.75 4.63 5.10 1f96A13 ASP 12 HB2 0.01 -0.05 0.19 -0.04 2.71 2.82 1f96A13 ASP 12 HB3 -0.03 -0.03 0.23 -0.04 2.70 2.83 1f96A13 MET 13 H 0.04 0.32 -0.13 -0.55 8.47 8.15 1f96A13 MET 13 HA -0.00 0.12 0.56 -0.75 4.52 4.44 1f96A13 MET 13 HB2 0.01 -0.24 -0.21 -0.04 2.15 1.67 1f96A13 MET 13 HB3 0.00 0.07 -0.14 -0.04 2.03 1.93 1f96A13 MET 13 HG2 0.03 0.05 -0.14 -0.04 2.63 2.54 1f96A13 MET 13 HG3 0.03 0.15 0.00 -0.04 2.56 2.71 1f96A13 MET 13 HE3 -0.11 -0.01 -0.39 -0.04 2.10 1.56 1f96A13 SER 14 H 0.04 0.24 0.06 -0.55 8.46 8.25 1f96A13 SER 14 HA 0.03 0.07 0.37 -0.75 4.49 4.21 1f96A13 SER 14 HB2 0.09 -0.05 0.12 -0.04 3.95 4.07 1f96A13 SER 14 HB3 0.06 -0.04 0.10 -0.04 3.93 4.02 1f96A13 GLU 15 H 0.02 0.17 0.20 -0.55 8.60 8.45 1f96A13 GLU 15 HA 0.00 0.14 0.41 -0.75 4.29 4.09 1f96A13 GLU 15 HB2 0.02 -0.05 0.14 -0.04 2.09 2.16 1f96A13 GLU 15 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 1f96A13 GLU 15 HG2 0.01 0.06 0.08 -0.04 2.34 2.45 1f96A13 GLU 15 HG3 0.01 -0.05 0.14 -0.04 2.34 2.41 1f96A13 GLU 16 H 0.04 0.08 -0.13 -0.55 8.60 8.06 1f96A13 GLU 16 HA 0.04 0.12 0.38 -0.75 4.29 4.08 1f96A13 GLU 16 HB2 0.08 0.08 -0.01 -0.04 2.09 2.20 1f96A13 GLU 16 HB3 0.06 0.04 0.08 -0.04 1.99 2.12 1f96A13 GLU 16 HG2 0.08 -0.13 0.02 -0.04 2.34 2.27 1f96A13 GLU 16 HG3 0.14 0.05 -0.09 -0.04 2.34 2.40 1f96A13 MET 17 H 0.09 0.05 -0.35 -0.55 8.47 7.71 1f96A13 MET 17 HA 0.12 0.09 0.35 -0.75 4.52 4.32 1f96A13 MET 17 HB2 0.05 0.08 0.01 -0.04 2.15 2.25 1f96A13 MET 17 HB3 -0.01 0.03 -0.07 -0.04 2.03 1.95 1f96A13 MET 17 HG2 0.37 0.06 0.00 -0.04 2.63 3.02 1f96A13 MET 17 HG3 0.19 -0.11 0.03 -0.04 2.56 2.62 1f96A13 MET 17 HE3 0.36 0.02 0.04 -0.04 2.10 2.48 1f96A13 GLN 18 H -0.01 0.56 -0.22 -0.55 8.47 8.25 1f96A13 GLN 18 HA -0.13 0.01 0.29 -0.75 4.36 3.78 1f96A13 GLN 18 HB2 -0.17 -0.01 -0.05 -0.04 2.15 1.88 1f96A13 GLN 18 HB3 -0.08 -0.02 -0.03 -0.04 2.02 1.85 1f96A13 GLN 18 HG2 -0.02 0.14 0.15 -0.04 2.40 2.63 1f96A13 GLN 18 HG3 -0.05 0.08 0.04 -0.04 2.39 2.41 1f96A13 GLN 18 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.87 1f96A13 GLN 18 HE22 -0.07 0.01 -0.06 -0.04 7.69 7.53 1f96A13 GLN 19 H -0.01 0.44 -0.36 -0.55 8.47 7.99 1f96A13 GLN 19 HA -0.05 0.06 0.41 -0.75 4.36 4.02 1f96A13 GLN 19 HB2 0.02 0.13 0.16 -0.04 2.15 2.43 1f96A13 GLN 19 HB3 0.01 -0.01 0.01 -0.04 2.02 1.99 1f96A13 GLN 19 HG2 -0.01 0.26 0.08 -0.04 2.40 2.68 1f96A13 GLN 19 HG3 0.01 -0.06 -0.02 -0.04 2.39 2.27 1f96A13 GLN 19 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1f96A13 GLN 19 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 1f96A13 ASP 20 H 0.05 0.49 -0.18 -0.55 8.40 8.22 1f96A13 ASP 20 HA 0.06 0.03 0.44 -0.75 4.63 4.42 1f96A13 ASP 20 HB2 0.12 0.02 0.09 -0.04 2.71 2.90 1f96A13 ASP 20 HB3 0.20 0.12 0.12 -0.04 2.70 3.10 1f96A13 SER 21 H 0.07 0.53 -0.24 -0.55 8.46 8.28 1f96A13 SER 21 HA 0.36 0.03 0.37 -0.75 4.49 4.49 1f96A13 SER 21 HB2 0.09 -0.04 -0.09 -0.04 3.95 3.86 1f96A13 SER 21 HB3 -0.13 0.01 -0.04 -0.04 3.93 3.73 1f96A13 VAL 22 H -0.08 0.63 -0.21 -0.55 8.24 8.03 1f96A13 VAL 22 HA 0.17 0.01 0.34 -0.75 4.13 3.90 1f96A13 VAL 22 HB -0.06 0.10 0.15 -0.04 2.12 2.27 1f96A13 VAL 22 HG13 0.05 -0.03 -0.09 -0.04 0.97 0.86 1f96A13 VAL 22 HG23 -0.46 -0.03 -0.03 -0.04 0.95 0.40 1f96A13 GLU 23 H 0.04 0.64 -0.10 -0.55 8.60 8.62 1f96A13 GLU 23 HA 0.06 0.00 0.43 -0.75 4.29 4.02 1f96A13 GLU 23 HB2 0.03 0.07 0.10 -0.04 2.09 2.25 1f96A13 GLU 23 HB3 0.04 0.06 0.15 -0.04 1.99 2.20 1f96A13 GLU 23 HG2 0.03 -0.03 -0.26 -0.04 2.34 2.04 1f96A13 GLU 23 HG3 0.03 -0.03 0.00 -0.04 2.34 2.30 1f96A13 CYS 24 H 0.08 0.69 -0.21 -0.55 8.50 8.51 1f96A13 CYS 24 HA 0.08 -0.01 0.36 -0.75 4.58 4.26 1f96A13 CYS 24 HB2 -0.01 0.10 0.12 -0.04 2.97 3.14 1f96A13 CYS 24 HB3 0.11 0.04 0.13 -0.04 2.97 3.21 1f96A13 ALA 25 H 0.15 0.46 -0.57 -0.55 8.40 7.90 1f96A13 ALA 25 HA 0.11 -0.02 0.43 -0.75 4.34 4.11 1f96A13 ALA 25 HB3 0.19 0.07 0.06 -0.04 1.41 1.70 1f96A13 THR 26 H 0.11 0.51 -0.18 -0.55 8.28 8.18 1f96A13 THR 26 HA 0.07 -0.04 0.40 -0.75 4.39 4.06 1f96A13 THR 26 HB 0.06 0.26 0.20 -0.04 4.32 4.80 1f96A13 THR 26 HG23 0.04 -0.05 0.02 -0.04 1.22 1.18 1f96A13 GLN 27 H 0.08 0.51 -0.25 -0.55 8.47 8.27 1f96A13 GLN 27 HA 0.01 0.03 0.36 -0.75 4.36 4.00 1f96A13 GLN 27 HB2 0.07 0.18 0.09 -0.04 2.15 2.44 1f96A13 GLN 27 HB3 -0.05 -0.03 -0.01 -0.04 2.02 1.90 1f96A13 GLN 27 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.32 1f96A13 GLN 27 HG3 0.04 0.22 0.03 -0.04 2.39 2.64 1f96A13 GLN 27 HE21 0.03 0.03 -0.29 -0.04 6.97 6.70 1f96A13 GLN 27 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.56 1f96A13 ALA 28 H 0.21 0.43 -0.35 -0.55 8.40 8.14 1f96A13 ALA 28 HA 0.13 0.02 0.34 -0.75 4.34 4.08 1f96A13 ALA 28 HB3 0.25 0.02 0.17 -0.04 1.41 1.80 1f96A13 LEU 29 H 0.09 0.54 -0.19 -0.55 8.37 8.26 1f96A13 LEU 29 HA 0.07 -0.19 0.46 -0.75 4.35 3.93 1f96A13 LEU 29 HB2 0.04 0.22 0.19 -0.04 1.64 2.05 1f96A13 LEU 29 HB3 0.03 0.02 0.00 -0.04 1.64 1.65 1f96A13 LEU 29 HG 0.04 0.06 0.06 -0.04 1.64 1.76 1f96A13 LEU 29 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1f96A13 LEU 29 HD23 0.02 -0.04 0.02 -0.04 0.89 0.85 1f96A13 GLU 30 H 0.03 0.45 -0.09 -0.55 8.60 8.45 1f96A13 GLU 30 HA -0.01 0.03 0.34 -0.75 4.29 3.90 1f96A13 GLU 30 HB2 -0.01 0.07 0.09 -0.04 2.09 2.20 1f96A13 GLU 30 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 1f96A13 GLU 30 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 1f96A13 GLU 30 HG3 0.02 0.12 0.07 -0.04 2.34 2.51 1f96A13 LYS 31 H 0.02 0.48 -0.38 -0.55 8.42 7.97 1f96A13 LYS 31 HA -0.18 0.06 0.57 -0.75 4.32 4.01 1f96A13 LYS 31 HB2 0.13 -0.02 0.08 -0.04 1.87 2.01 1f96A13 LYS 31 HB3 -0.17 -0.08 -0.03 -0.04 1.79 1.47 1f96A13 LYS 31 HG2 -0.13 -0.03 -0.04 -0.04 1.46 1.23 1f96A13 LYS 31 HG3 -0.09 0.16 -0.05 -0.04 1.46 1.44 1f96A13 LYS 31 HD2 -0.47 -0.05 -0.23 -0.04 1.69 0.89 1f96A13 LYS 31 HD3 -0.16 -0.03 -0.07 -0.04 1.68 1.37 1f96A13 LYS 31 HE2 -0.11 0.00 -0.06 -0.04 2.99 2.79 1f96A13 LYS 31 HE3 -0.12 -0.03 -0.08 -0.04 2.99 2.73 1f96A13 TYR 32 H 0.18 0.63 0.01 -0.55 8.29 8.56 1f96A13 TYR 32 HA -0.02 0.22 0.81 -0.75 4.56 4.82 1f96A13 TYR 32 HB2 0.01 -0.23 -0.01 -0.04 3.06 2.79 1f96A13 TYR 32 HB3 -0.00 -0.06 -0.05 -0.04 2.98 2.82 1f96A13 TYR 32 HD2 -0.03 0.02 -0.11 -0.04 7.15 6.98 1f96A13 TYR 32 HE2 -0.09 -0.01 -0.06 -0.04 6.85 6.65 1f96A13 ASN 33 H 0.17 0.20 0.15 -0.55 8.53 8.50 1f96A13 ASN 33 HA 0.05 -0.13 0.37 -0.75 4.76 4.30 1f96A13 ASN 33 HB2 0.04 0.23 0.07 -0.04 2.88 3.17 1f96A13 ASN 33 HB3 0.03 0.29 0.13 -0.04 2.79 3.20 1f96A13 ASN 33 HD21 0.02 0.10 0.13 -0.04 7.03 7.23 1f96A13 ASN 33 HD22 0.01 -0.05 0.06 -0.04 7.74 7.72 1f96A13 ILE 34 H 0.06 -0.05 -0.11 -0.55 8.25 7.60 1f96A13 ILE 34 HA 0.02 0.32 0.77 -0.75 4.18 4.54 1f96A13 ILE 34 HB 0.04 -0.19 0.01 -0.04 1.89 1.71 1f96A13 ILE 34 HG12 0.04 0.16 -0.16 -0.04 1.49 1.49 1f96A13 ILE 34 HG13 0.09 0.08 -0.77 -0.04 1.21 0.57 1f96A13 ILE 34 HG23 0.01 0.00 0.14 -0.04 0.93 1.04 1f96A13 ILE 34 HD13 0.07 0.00 -0.03 -0.04 0.88 0.88 1f96A13 GLU 35 H -0.00 0.16 -0.10 -0.55 8.60 8.11 1f96A13 GLU 35 HA -0.04 0.06 0.31 -0.75 4.29 3.86 1f96A13 GLU 35 HB2 -0.06 0.10 0.09 -0.04 2.09 2.18 1f96A13 GLU 35 HB3 -0.09 0.26 -0.01 -0.04 1.99 2.11 1f96A13 GLU 35 HG2 -0.03 -0.01 -0.17 -0.04 2.34 2.09 1f96A13 GLU 35 HG3 -0.02 -0.04 -0.30 -0.04 2.34 1.94 1f96A13 LYS 36 H -0.05 0.74 0.56 -0.55 8.42 9.11 1f96A13 LYS 36 HA -0.08 0.08 0.43 -0.75 4.32 4.00 1f96A13 LYS 36 HB2 -0.06 0.06 0.20 -0.04 1.87 2.03 1f96A13 LYS 36 HB3 -0.05 -0.01 0.17 -0.04 1.79 1.87 1f96A13 LYS 36 HG2 -0.07 -0.05 -0.21 -0.04 1.46 1.10 1f96A13 LYS 36 HG3 -0.06 0.03 0.04 -0.04 1.46 1.43 1f96A13 LYS 36 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.62 1f96A13 LYS 36 HD3 -0.04 0.03 0.03 -0.04 1.68 1.66 1f96A13 LYS 36 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 1f96A13 LYS 36 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 1f96A13 ASP 37 H -0.06 0.25 -0.21 -0.55 8.40 7.83 1f96A13 ASP 37 HA -0.24 0.11 0.32 -0.75 4.63 4.07 1f96A13 ASP 37 HB2 -0.03 -0.18 -0.07 -0.04 2.71 2.38 1f96A13 ASP 37 HB3 -0.78 0.10 -0.04 -0.04 2.70 1.94 1f96A13 ILE 38 H -0.06 -0.02 -0.67 -0.55 8.25 6.95 1f96A13 ILE 38 HA 0.08 0.04 0.33 -0.75 4.18 3.88 1f96A13 ILE 38 HB -0.05 0.29 0.07 -0.04 1.89 2.16 1f96A13 ILE 38 HG12 0.07 0.02 -0.20 -0.04 1.49 1.34 1f96A13 ILE 38 HG13 0.02 -0.30 -0.06 -0.04 1.21 0.83 1f96A13 ILE 38 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 1f96A13 ILE 38 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 1f96A13 ALA 39 H -0.09 0.44 -0.19 -0.55 8.40 8.01 1f96A13 ALA 39 HA -0.11 0.01 0.36 -0.75 4.34 3.85 1f96A13 ALA 39 HB3 -0.08 0.03 -0.02 -0.04 1.41 1.30 1f96A13 ALA 40 H -0.13 0.40 -0.34 -0.55 8.40 7.78 1f96A13 ALA 40 HA -0.08 0.04 0.41 -0.75 4.34 3.96 1f96A13 ALA 40 HB3 -0.13 0.03 0.07 -0.04 1.41 1.33 1f96A13 HIS 41 H -0.12 0.50 -0.01 -0.55 8.41 8.24 1f96A13 HIS 41 HA -0.10 0.07 0.45 -0.75 4.63 4.29 1f96A13 HIS 41 HB2 -0.05 0.01 0.04 -0.04 3.26 3.22 1f96A13 HIS 41 HB3 -0.25 0.06 0.11 -0.04 3.20 3.07 1f96A13 HIS 41 HD2 -0.08 -0.04 0.10 -0.04 6.97 6.90 1f96A13 HIS 41 HE1 -0.05 0.00 -0.05 -0.04 7.75 7.60 1f96A13 ILE 42 H -0.77 0.46 -0.10 -0.55 8.25 7.29 1f96A13 ILE 42 HA -0.59 0.04 0.37 -0.75 4.18 3.25 1f96A13 ILE 42 HB -0.23 0.02 0.05 -0.04 1.89 1.69 1f96A13 ILE 42 HG12 -0.50 0.01 -0.13 -0.04 1.49 0.84 1f96A13 ILE 42 HG13 -1.01 0.14 0.13 -0.04 1.21 0.44 1f96A13 ILE 42 HG23 0.10 -0.02 -0.14 -0.04 0.93 0.83 1f96A13 ILE 42 HD13 -0.01 -0.04 -0.13 -0.04 0.88 0.66 1f96A13 LYS 43 H -0.16 0.50 -0.23 -0.55 8.42 7.97 1f96A13 LYS 43 HA 0.00 -0.03 0.35 -0.75 4.32 3.89 1f96A13 LYS 43 HB2 -0.03 0.06 0.13 -0.04 1.87 1.99 1f96A13 LYS 43 HB3 -0.04 0.04 0.15 -0.04 1.79 1.90 1f96A13 LYS 43 HG2 0.12 -0.18 -0.22 -0.04 1.46 1.14 1f96A13 LYS 43 HG3 0.04 -0.02 -0.00 -0.04 1.46 1.44 1f96A13 LYS 43 HD2 0.05 -0.21 -0.28 -0.04 1.69 1.21 1f96A13 LYS 43 HD3 0.11 0.15 0.09 -0.04 1.68 1.99 1f96A13 LYS 43 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 1f96A13 LYS 43 HE3 -0.01 0.07 -0.20 -0.04 2.99 2.80 1f96A13 LYS 44 H -0.10 0.53 -0.12 -0.55 8.42 8.17 1f96A13 LYS 44 HA -0.05 -0.01 0.37 -0.75 4.32 3.88 1f96A13 LYS 44 HB2 -0.04 -0.05 0.05 -0.04 1.87 1.79 1f96A13 LYS 44 HB3 -0.04 0.03 0.14 -0.04 1.79 1.88 1f96A13 LYS 44 HG2 -0.03 -0.07 0.03 -0.04 1.46 1.35 1f96A13 LYS 44 HG3 -0.08 0.11 0.22 -0.04 1.46 1.66 1f96A13 LYS 44 HD2 -0.08 0.05 -0.40 -0.04 1.69 1.22 1f96A13 LYS 44 HD3 -0.03 -0.06 -0.11 -0.04 1.68 1.44 1f96A13 LYS 44 HE2 0.02 -0.06 0.00 -0.04 2.99 2.91 1f96A13 LYS 44 HE3 0.04 0.16 0.11 -0.04 2.99 3.26 1f96A13 GLU 45 H -0.20 0.41 -0.48 -0.55 8.60 7.78 1f96A13 GLU 45 HA -0.16 0.03 0.42 -0.75 4.29 3.82 1f96A13 GLU 45 HB2 -0.18 0.09 0.11 -0.04 2.09 2.06 1f96A13 GLU 45 HB3 -0.53 0.12 0.16 -0.04 1.99 1.70 1f96A13 GLU 45 HG2 -0.47 -0.04 -0.23 -0.04 2.34 1.56 1f96A13 GLU 45 HG3 -0.19 -0.02 0.01 -0.04 2.34 2.09 1f96A13 PHE 46 H -0.50 0.54 -0.06 -0.55 8.34 7.76 1f96A13 PHE 46 HA -0.54 -0.04 0.44 -0.75 4.62 3.73 1f96A13 PHE 46 HB2 -1.43 0.10 0.12 -0.04 3.15 1.90 1f96A13 PHE 46 HB3 -3.90 -0.01 -0.08 -0.04 3.06 -0.97 1f96A13 PHE 46 HD2 -1.06 0.04 -0.07 -0.04 7.28 6.15 1f96A13 PHE 46 HE2 -0.40 -0.03 -0.09 -0.04 7.38 6.83 1f96A13 PHE 46 HZ -0.19 -0.04 -0.30 -0.04 7.32 6.75 1f96A13 ASP 47 H -0.38 0.77 -0.10 -0.55 8.40 8.14 1f96A13 ASP 47 HA 0.20 0.03 0.00 -0.75 4.63 4.11 1f96A13 ASP 47 HB2 0.02 0.11 0.05 -0.04 2.71 2.85 1f96A13 ASP 47 HB3 -0.01 0.09 0.05 -0.04 2.70 2.78 1f96A13 LYS 48 H -0.08 0.45 -0.37 -0.55 8.42 7.87 1f96A13 LYS 48 HA 0.02 0.05 0.54 -0.75 4.32 4.18 1f96A13 LYS 48 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 1f96A13 LYS 48 HB3 -0.05 0.11 0.17 -0.04 1.79 1.98 1f96A13 LYS 48 HG2 -0.02 -0.05 -0.02 -0.04 1.46 1.33 1f96A13 LYS 48 HG3 -0.02 0.02 -0.26 -0.04 1.46 1.16 1f96A13 LYS 48 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.61 1f96A13 LYS 48 HD3 0.01 0.04 0.13 -0.04 1.68 1.82 1f96A13 LYS 48 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1f96A13 LYS 48 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1f96A13 LYS 49 H -0.05 0.59 0.00 -0.55 8.42 8.41 1f96A13 LYS 49 HA -0.02 0.04 0.52 -0.75 4.32 4.10 1f96A13 LYS 49 HB2 0.14 -0.05 0.21 -0.04 1.87 2.13 1f96A13 LYS 49 HB3 -0.03 -0.07 0.00 -0.04 1.79 1.66 1f96A13 LYS 49 HG2 -0.08 0.18 0.14 -0.04 1.46 1.66 1f96A13 LYS 49 HG3 -0.07 -0.10 -0.01 -0.04 1.46 1.25 1f96A13 LYS 49 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.57 1f96A13 LYS 49 HD3 -0.04 0.03 -0.04 -0.04 1.68 1.59 1f96A13 LYS 49 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.85 1f96A13 LYS 49 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1f96A13 TYR 50 H 0.37 0.26 0.17 -0.55 8.29 8.54 1f96A13 TYR 50 HA 0.15 0.03 0.55 -0.75 4.56 4.53 1f96A13 TYR 50 HB2 0.38 0.09 0.05 -0.04 3.06 3.53 1f96A13 TYR 50 HB3 0.54 -0.05 0.09 -0.04 2.98 3.53 1f96A13 TYR 50 HD2 0.15 0.01 0.06 -0.04 7.15 7.33 1f96A13 TYR 50 HE2 0.08 -0.04 -0.04 -0.04 6.85 6.80 1f96A13 ASN 51 H 0.21 0.07 -0.73 -0.55 8.53 7.54 1f96A13 ASN 51 HA 0.16 0.15 0.36 -0.75 4.76 4.67 1f96A13 ASN 51 HB2 0.19 0.12 0.46 -0.04 2.88 3.61 1f96A13 ASN 51 HB3 0.12 -0.08 0.13 -0.04 2.79 2.93 1f96A13 ASN 51 HD21 0.13 0.13 0.02 -0.04 7.03 7.27 1f96A13 ASN 51 HD22 0.06 -0.11 -0.08 -0.04 7.74 7.57 1f96A13 PRO 52 HA 0.37 -0.16 0.47 -0.51 4.44 4.62 1f96A13 PRO 52 HB2 0.09 0.03 0.09 -0.04 2.28 2.45 1f96A13 PRO 52 HB3 0.13 -0.04 0.16 -0.04 2.02 2.22 1f96A13 PRO 52 HG2 0.08 0.00 0.06 -0.04 2.03 2.13 1f96A13 PRO 52 HG3 0.08 -0.00 0.09 -0.04 2.03 2.15 1f96A13 PRO 52 HD2 0.11 0.04 0.25 -0.04 3.68 4.04 1f96A13 PRO 52 HD3 0.11 0.29 0.25 -0.04 3.65 4.26 1f96A13 THR 53 H -0.10 0.48 0.26 -0.55 8.28 8.37 1f96A13 THR 53 HA 0.13 -0.04 0.51 -0.75 4.39 4.24 1f96A13 THR 53 HB 0.07 0.02 0.10 -0.04 4.32 4.47 1f96A13 THR 53 HG23 0.05 0.10 0.15 -0.04 1.22 1.48 1f96A13 TRP 54 H 0.31 0.14 0.13 -0.55 7.97 8.01 1f96A13 TRP 54 HA -0.37 0.18 0.76 -0.75 4.62 4.43 1f96A13 TRP 54 HB2 -0.08 0.02 0.08 -0.04 3.23 3.21 1f96A13 TRP 54 HB3 -0.18 -0.02 -0.13 -0.04 3.23 2.87 1f96A13 TRP 54 HD1 -0.05 -0.18 -0.15 -0.04 7.22 6.80 1f96A13 TRP 54 HE1 0.05 0.69 -0.30 -0.04 10.20 10.60 1f96A13 TRP 54 HE3 -0.38 -0.03 -0.18 -0.04 7.59 6.96 1f96A13 TRP 54 HZ2 0.03 0.08 -0.08 -0.04 7.44 7.43 1f96A13 TRP 54 HZ3 -0.86 -0.03 -0.17 -0.04 7.13 6.02 1f96A13 TRP 54 HH2 -0.59 -0.05 -0.07 -0.04 7.19 6.43 1f96A13 HIS 55 H -0.37 0.81 0.33 -0.55 8.41 8.63 1f96A13 HIS 55 HA -0.04 0.15 0.94 -0.75 4.63 4.93 1f96A13 HIS 55 HB2 -0.37 -0.01 0.06 -0.04 3.26 2.91 1f96A13 HIS 55 HB3 -0.05 -0.02 0.04 -0.04 3.20 3.12 1f96A13 HIS 55 HD2 0.04 0.04 -0.24 -0.04 6.97 6.78 1f96A13 HIS 55 HE1 0.09 -0.01 -0.01 -0.04 7.75 7.77 1f96A13 CYS 56 H -0.02 0.23 0.19 -0.55 8.50 8.36 1f96A13 CYS 56 HA -0.21 0.31 0.89 -0.75 4.58 4.81 1f96A13 CYS 56 HB2 -0.06 -0.03 -0.12 -0.04 2.97 2.73 1f96A13 CYS 56 HB3 -0.06 -0.03 0.05 -0.04 2.97 2.89 1f96A13 ILE 57 H -0.08 0.58 0.34 -0.55 8.25 8.54 1f96A13 ILE 57 HA -0.07 0.12 0.71 -0.75 4.18 4.19 1f96A13 ILE 57 HB 0.13 -0.05 -0.07 -0.04 1.89 1.86 1f96A13 ILE 57 HG12 -0.01 0.13 -0.05 -0.04 1.49 1.52 1f96A13 ILE 57 HG13 -0.02 -0.11 -0.76 -0.04 1.21 0.28 1f96A13 ILE 57 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.79 1f96A13 ILE 57 HD13 0.13 -0.00 -0.13 -0.04 0.88 0.84 1f96A13 VAL 58 H -0.15 0.24 0.13 -0.55 8.24 7.91 1f96A13 VAL 58 HA 0.02 0.39 0.84 -0.75 4.13 4.62 1f96A13 VAL 58 HB -0.08 -0.10 0.01 -0.04 2.12 1.91 1f96A13 VAL 58 HG13 -0.07 0.05 -0.04 -0.04 0.97 0.87 1f96A13 VAL 58 HG23 -0.10 -0.03 -0.17 -0.04 0.95 0.61 1f96A13 GLY 59 H 0.09 0.55 0.19 -0.55 8.43 8.72 1f96A13 GLY 59 HA2 -0.02 0.10 0.38 -0.51 4.01 3.97 1f96A13 GLY 59 HA3 -0.05 0.00 0.44 -0.51 4.01 3.89 1f96A13 ARG 60 H 0.27 0.12 0.11 -0.55 8.46 8.41 1f96A13 ARG 60 HA 0.17 -0.03 0.42 -0.75 4.34 4.15 1f96A13 ARG 60 HB2 0.10 0.02 0.28 -0.04 1.90 2.26 1f96A13 ARG 60 HB3 0.10 0.19 0.34 -0.04 1.80 2.39 1f96A13 ARG 60 HG2 0.06 0.13 0.01 -0.04 1.67 1.83 1f96A13 ARG 60 HG3 0.07 -0.15 -0.31 -0.04 1.67 1.23 1f96A13 ARG 60 HD2 0.09 -0.01 -0.34 -0.04 3.22 2.92 1f96A13 ARG 60 HD3 0.07 0.01 0.07 -0.04 3.22 3.33 1f96A13 ASN 61 H 0.46 0.01 0.05 -0.55 8.53 8.51 1f96A13 ASN 61 HA 0.10 0.05 0.34 -0.75 4.76 4.50 1f96A13 ASN 61 HB2 0.09 0.36 0.34 -0.04 2.88 3.63 1f96A13 ASN 61 HB3 0.12 -0.06 0.01 -0.04 2.79 2.82 1f96A13 ASN 61 HD21 0.05 -0.00 0.03 -0.04 7.03 7.07 1f96A13 ASN 61 HD22 0.06 0.01 0.05 -0.04 7.74 7.82 1f96A13 PHE 62 H -0.06 0.19 0.08 -0.55 8.34 7.99 1f96A13 PHE 62 HA 0.03 0.09 0.53 -0.75 4.62 4.51 1f96A13 PHE 62 HB2 0.02 0.12 0.01 -0.04 3.15 3.25 1f96A13 PHE 62 HB3 0.02 0.14 -0.17 -0.04 3.06 3.01 1f96A13 PHE 62 HD2 0.02 -0.12 -0.25 -0.04 7.28 6.89 1f96A13 PHE 62 HE2 -0.01 -0.05 -0.21 -0.04 7.38 7.07 1f96A13 PHE 62 HZ -0.01 0.03 -0.33 -0.04 7.32 6.97 1f96A13 GLY 63 H 0.09 0.14 0.12 -0.55 8.43 8.23 1f96A13 GLY 63 HA2 -0.09 0.06 0.51 -0.51 4.01 3.98 1f96A13 GLY 63 HA3 0.02 0.05 0.31 -0.51 4.01 3.88 1f96A13 SER 64 H -0.06 0.18 0.18 -0.55 8.46 8.22 1f96A13 SER 64 HA 0.13 0.19 0.86 -0.75 4.49 4.92 1f96A13 SER 64 HB2 -0.10 -0.03 -0.04 -0.04 3.95 3.74 1f96A13 SER 64 HB3 0.11 0.01 -0.11 -0.04 3.93 3.90 1f96A13 TYR 65 H 0.19 0.28 0.10 -0.55 8.29 8.31 1f96A13 TYR 65 HA 0.03 0.12 0.70 -0.75 4.56 4.65 1f96A13 TYR 65 HB2 0.01 0.03 -0.18 -0.04 3.06 2.88 1f96A13 TYR 65 HB3 0.02 -0.01 -0.01 -0.04 2.98 2.95 1f96A13 TYR 65 HD2 0.00 -0.01 -0.29 -0.04 7.15 6.81 1f96A13 TYR 65 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.67 1f96A13 VAL 66 H -0.40 0.26 0.14 -0.55 8.24 7.69 1f96A13 VAL 66 HA 0.17 0.14 0.60 -0.75 4.13 4.29 1f96A13 VAL 66 HB 0.22 -0.02 -0.19 -0.04 2.12 2.08 1f96A13 VAL 66 HG13 0.38 0.03 -0.04 -0.04 0.97 1.30 1f96A13 VAL 66 HG23 0.29 0.01 -0.37 -0.04 0.95 0.84 1f96A13 THR 67 H 0.07 0.24 0.13 -0.55 8.28 8.18 1f96A13 THR 67 HA -0.25 0.17 0.89 -0.75 4.39 4.45 1f96A13 THR 67 HB 0.02 -0.01 0.04 -0.04 4.32 4.33 1f96A13 THR 67 HG23 -0.08 -0.00 -0.04 -0.04 1.22 1.06 1f96A13 HIS 68 H -0.53 0.28 0.17 -0.55 8.41 7.77 1f96A13 HIS 68 HA 0.05 0.10 0.64 -0.75 4.63 4.66 1f96A13 HIS 68 HB2 0.08 0.18 -0.05 -0.04 3.26 3.43 1f96A13 HIS 68 HB3 -0.19 0.07 -0.31 -0.04 3.20 2.74 1f96A13 HIS 68 HD2 -0.71 -0.02 -0.34 -0.04 6.97 5.86 1f96A13 HIS 68 HE1 -0.35 -0.05 -0.07 -0.04 7.75 7.23 1f96A13 GLU 69 H 0.24 0.12 0.18 -0.55 8.60 8.59 1f96A13 GLU 69 HA 0.02 0.07 0.40 -0.75 4.29 4.04 1f96A13 GLU 69 HB2 0.13 -0.12 0.23 -0.04 2.09 2.28 1f96A13 GLU 69 HB3 0.43 0.07 0.25 -0.04 1.99 2.70 1f96A13 GLU 69 HG2 0.12 0.03 0.10 -0.04 2.34 2.55 1f96A13 GLU 69 HG3 0.04 0.05 0.10 -0.04 2.34 2.48 1f96A13 THR 70 H -0.17 0.24 0.14 -0.55 8.28 7.94 1f96A13 THR 70 HA -0.20 0.08 0.50 -0.75 4.39 4.01 1f96A13 THR 70 HB -0.13 -0.05 0.09 -0.04 4.32 4.20 1f96A13 THR 70 HG23 -0.09 0.01 -0.09 -0.04 1.22 1.01 1f96A13 LYS 71 H -0.21 0.17 0.20 -0.55 8.42 8.03 1f96A13 LYS 71 HA -0.11 0.08 0.41 -0.75 4.32 3.95 1f96A13 LYS 71 HB2 -0.12 0.28 0.21 -0.04 1.87 2.20 1f96A13 LYS 71 HB3 -0.04 -0.08 0.27 -0.04 1.79 1.90 1f96A13 LYS 71 HG2 -0.10 -0.08 -0.17 -0.04 1.46 1.07 1f96A13 LYS 71 HG3 -0.05 0.04 -0.07 -0.04 1.46 1.34 1f96A13 LYS 71 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.64 1f96A13 LYS 71 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 1f96A13 LYS 71 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.86 1f96A13 LYS 71 HE3 -0.05 0.01 0.03 -0.04 2.99 2.94 1f96A13 HIS 72 H -0.26 0.12 -0.03 -0.55 8.41 7.69 1f96A13 HIS 72 HA -0.11 -0.04 0.36 -0.75 4.63 4.08 1f96A13 HIS 72 HB2 -0.57 -0.18 0.19 -0.04 3.26 2.66 1f96A13 HIS 72 HB3 -0.22 0.22 0.16 -0.04 3.20 3.32 1f96A13 HIS 72 HD2 -0.10 0.07 -0.12 -0.04 6.97 6.77 1f96A13 HIS 72 HE1 0.02 -0.21 -0.04 -0.04 7.75 7.48 1f96A13 PHE 73 H 0.06 0.24 -0.32 -0.55 8.34 7.77 1f96A13 PHE 73 HA -0.01 0.33 1.01 -0.75 4.62 5.19 1f96A13 PHE 73 HB2 -0.80 0.11 -0.13 -0.04 3.15 2.29 1f96A13 PHE 73 HB3 -0.19 -0.11 0.06 -0.04 3.06 2.78 1f96A13 PHE 73 HD2 -0.77 -0.17 -0.28 -0.04 7.28 6.02 1f96A13 PHE 73 HE2 -0.04 0.05 -0.21 -0.04 7.38 7.14 1f96A13 PHE 73 HZ 0.00 0.00 -0.12 -0.04 7.32 7.16 1f96A13 ILE 74 H -0.62 0.55 0.28 -0.55 8.25 7.91 1f96A13 ILE 74 HA 0.05 0.00 0.81 -0.75 4.18 4.28 1f96A13 ILE 74 HB -0.04 0.01 -0.18 -0.04 1.89 1.64 1f96A13 ILE 74 HG12 0.02 0.04 -0.38 -0.04 1.49 1.13 1f96A13 ILE 74 HG13 -0.05 -0.02 -0.00 -0.04 1.21 1.10 1f96A13 ILE 74 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 1f96A13 ILE 74 HD13 -0.40 -0.01 -0.11 -0.04 0.88 0.32 1f96A13 TYR 75 H 0.21 0.55 0.39 -0.55 8.29 8.89 1f96A13 TYR 75 HA 0.06 0.29 1.16 -0.75 4.56 5.31 1f96A13 TYR 75 HB2 0.00 -0.02 -0.00 -0.04 3.06 3.00 1f96A13 TYR 75 HB3 0.19 -0.03 0.22 -0.04 2.98 3.32 1f96A13 TYR 75 HD2 0.06 0.02 0.01 -0.04 7.15 7.19 1f96A13 TYR 75 HE2 0.05 -0.02 -0.22 -0.04 6.85 6.62 1f96A13 PHE 76 H -0.44 0.77 0.38 -0.55 8.34 8.49 1f96A13 PHE 76 HA -0.14 -0.04 0.81 -0.75 4.62 4.50 1f96A13 PHE 76 HB2 -0.03 0.20 -0.35 -0.04 3.15 2.93 1f96A13 PHE 76 HB3 -0.04 -0.03 -0.16 -0.04 3.06 2.79 1f96A13 PHE 76 HD2 -0.05 -0.06 -0.38 -0.04 7.28 6.75 1f96A13 PHE 76 HE2 -0.03 0.01 -0.18 -0.04 7.38 7.14 1f96A13 PHE 76 HZ -0.01 0.05 -0.31 -0.04 7.32 7.01 1f96A13 TYR 77 H 0.24 0.38 0.29 -0.55 8.29 8.65 1f96A13 TYR 77 HA -0.25 0.13 0.78 -0.75 4.56 4.47 1f96A13 TYR 77 HB2 -0.07 0.00 0.07 -0.04 3.06 3.03 1f96A13 TYR 77 HB3 -0.07 -0.03 -0.07 -0.04 2.98 2.76 1f96A13 TYR 77 HD2 -0.16 -0.00 -0.06 -0.04 7.15 6.89 1f96A13 TYR 77 HE2 0.01 0.02 -0.06 -0.04 6.85 6.79 1f96A13 LEU 78 H -0.01 0.47 0.25 -0.55 8.37 8.53 1f96A13 LEU 78 HA 0.06 -0.02 0.72 -0.75 4.35 4.35 1f96A13 LEU 78 HB2 0.02 0.15 -0.19 -0.04 1.64 1.58 1f96A13 LEU 78 HB3 -0.06 0.06 0.04 -0.04 1.64 1.64 1f96A13 LEU 78 HG 0.03 0.01 -0.21 -0.04 1.64 1.43 1f96A13 LEU 78 HD13 0.07 -0.02 0.08 -0.04 0.93 1.02 1f96A13 LEU 78 HD23 0.07 0.03 -0.12 -0.04 0.89 0.82 1f96A13 GLY 79 H 0.04 0.13 0.10 -0.55 8.43 8.16 1f96A13 GLY 79 HA2 0.03 0.06 0.43 -0.51 4.01 4.01 1f96A13 GLY 79 HA3 0.02 0.11 0.44 -0.51 4.01 4.08 1f96A13 GLN 80 H 0.03 0.75 0.41 -0.55 8.47 9.11 1f96A13 GLN 80 HA 0.07 0.01 0.26 -0.75 4.36 3.94 1f96A13 GLN 80 HB2 0.04 -0.01 0.23 -0.04 2.15 2.36 1f96A13 GLN 80 HB3 0.03 0.24 0.14 -0.04 2.02 2.39 1f96A13 GLN 80 HG2 0.02 -0.09 -0.27 -0.04 2.40 2.03 1f96A13 GLN 80 HG3 0.03 0.01 -0.05 -0.04 2.39 2.34 1f96A13 GLN 80 HE21 0.02 -0.03 -0.08 -0.04 6.97 6.84 1f96A13 GLN 80 HE22 0.02 0.01 -0.02 -0.04 7.69 7.65 1f96A13 VAL 81 H 0.05 0.18 0.20 -0.55 8.24 8.11 1f96A13 VAL 81 HA 0.06 0.18 0.86 -0.75 4.13 4.47 1f96A13 VAL 81 HB -0.01 0.08 0.17 -0.04 2.12 2.32 1f96A13 VAL 81 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.74 1f96A13 VAL 81 HG23 -0.04 0.01 0.07 -0.04 0.95 0.95 1f96A13 ALA 82 H -0.06 0.29 0.22 -0.55 8.40 8.30 1f96A13 ALA 82 HA -1.04 -0.01 0.51 -0.75 4.34 3.05 1f96A13 ALA 82 HB3 -0.70 0.01 -0.03 -0.04 1.41 0.64 1f96A13 ILE 83 H -0.74 0.28 0.16 -0.55 8.25 7.40 1f96A13 ILE 83 HA -0.18 0.23 1.16 -0.75 4.18 4.63 1f96A13 ILE 83 HB -1.18 0.21 0.22 -0.04 1.89 1.10 1f96A13 ILE 83 HG12 -0.23 -0.03 -0.08 -0.04 1.49 1.10 1f96A13 ILE 83 HG13 -0.37 0.06 -0.13 -0.04 1.21 0.74 1f96A13 ILE 83 HG23 -0.33 -0.01 -0.07 -0.04 0.93 0.47 1f96A13 ILE 83 HD13 -0.28 -0.03 -0.06 -0.04 0.88 0.47 1f96A13 LEU 84 H -0.05 0.71 0.41 -0.55 8.37 8.89 1f96A13 LEU 84 HA 0.15 0.21 1.14 -0.75 4.35 5.10 1f96A13 LEU 84 HB2 0.18 -0.04 -0.12 -0.04 1.64 1.61 1f96A13 LEU 84 HB3 0.03 -0.06 0.08 -0.04 1.64 1.64 1f96A13 LEU 84 HG -0.21 0.06 -0.24 -0.04 1.64 1.21 1f96A13 LEU 84 HD13 -0.01 0.03 0.00 -0.04 0.93 0.91 1f96A13 LEU 84 HD23 0.20 -0.01 -0.18 -0.04 0.89 0.85 1f96A13 LEU 85 H -0.13 0.52 0.34 -0.55 8.37 8.55 1f96A13 LEU 85 HA -0.35 0.38 0.84 -0.75 4.35 4.46 1f96A13 LEU 85 HB2 -0.02 0.04 -0.19 -0.04 1.64 1.44 1f96A13 LEU 85 HB3 0.03 -0.02 -0.07 -0.04 1.64 1.54 1f96A13 LEU 85 HG 0.12 -0.01 -0.26 -0.04 1.64 1.45 1f96A13 LEU 85 HD13 0.10 0.04 -0.12 -0.04 0.93 0.91 1f96A13 LEU 85 HD23 -0.12 -0.02 -0.17 -0.04 0.89 0.55 1f96A13 PHE 86 H -0.38 0.43 0.25 -0.55 8.34 8.08 1f96A13 PHE 86 HA -0.37 0.06 0.47 -0.75 4.62 4.02 1f96A13 PHE 86 HB2 -0.22 0.16 0.17 -0.04 3.15 3.22 1f96A13 PHE 86 HB3 -0.39 -0.11 0.45 -0.04 3.06 2.97 1f96A13 PHE 86 HD2 -0.33 0.04 -0.23 -0.04 7.28 6.71 1f96A13 PHE 86 HE2 0.14 -0.00 -0.16 -0.04 7.38 7.32 1f96A13 PHE 86 HZ 0.12 -0.03 -0.21 -0.04 7.32 7.15 1f96A13 LYS 87 H -0.85 0.24 0.21 -0.55 8.42 7.46 1f96A13 LYS 87 HA -0.76 0.30 1.04 -0.75 4.32 4.14 1f96A13 LYS 87 HB2 -1.07 0.05 -0.25 -0.04 1.87 0.56 1f96A13 LYS 87 HB3 -3.49 -0.08 -0.16 -0.04 1.79 -1.97 1f96A13 LYS 87 HG2 -1.49 -0.09 0.02 -0.04 1.46 -0.14 1f96A13 LYS 87 HG3 -1.63 -0.06 -0.29 -0.04 1.46 -0.57 1f96A13 LYS 87 HD2 -0.40 0.16 -0.23 -0.04 1.69 1.17 1f96A13 LYS 87 HD3 -0.62 0.01 -0.15 -0.04 1.68 0.88 1f96A13 LYS 87 HE2 -0.13 -0.09 -0.02 -0.04 2.99 2.72 1f96A13 LYS 87 HE3 -0.11 -0.06 -0.09 -0.04 2.99 2.69 1f96A13 SER 88 H -0.42 0.47 0.33 -0.55 8.46 8.30 1f96A13 SER 88 HA -0.12 -0.12 0.79 -0.75 4.49 4.29 1f96A13 SER 88 HB2 0.22 0.06 -0.05 -0.04 3.95 4.14 1f96A13 SER 88 HB3 0.23 0.07 0.11 -0.04 3.93 4.30 1f96A13 GLY 89 H 0.02 -0.02 0.12 -0.55 8.43 7.99 1f96A13 GLY 89 HA2 -0.01 0.22 0.28 -0.51 4.01 3.99 1f96A13 GLY 89 HA3 0.02 0.03 0.24 -0.51 4.01 3.80