============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 7 0.840 9.709 8.941 -4.856 -99.200 -91.000 PHE 8 1.000 6.953 0.522 -8.222 -99.200 -91.000 TYR 13 0.840 11.448 1.425 -13.745 -99.200 -91.000 TYR 30 0.840 2.755 -6.274 -17.914 -99.200 -91.000 TYR 34 0.840 1.494 -8.049 -12.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x93A7 THR 31 HA 0.00 -0.01 0.14 -0.75 4.39 3.77 1x93A7 THR 31 HB 0.00 0.02 0.02 -0.04 4.32 4.32 1x93A7 THR 31 HG23 0.00 0.00 -0.19 -0.04 1.22 0.99 1x93A7 ARG 32 H 0.00 0.11 0.00 -0.55 8.46 8.02 1x93A7 ARG 32 HA 0.01 0.14 0.56 -0.75 4.34 4.30 1x93A7 ARG 32 HB2 0.01 -0.01 0.09 -0.04 1.90 1.94 1x93A7 ARG 32 HB3 0.01 -0.02 0.17 -0.04 1.80 1.91 1x93A7 ARG 32 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 1x93A7 ARG 32 HG3 0.01 0.03 -0.09 -0.04 1.67 1.59 1x93A7 ARG 32 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1x93A7 ARG 32 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 1x93A7 ALA 33 H 0.01 0.55 0.08 -0.55 8.40 8.49 1x93A7 ALA 33 HA 0.00 -0.01 0.51 -0.75 4.34 4.09 1x93A7 ALA 33 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 1x93A7 VAL 34 H 0.01 0.20 0.12 -0.55 8.24 8.02 1x93A7 VAL 34 HA 0.03 0.07 0.69 -0.75 4.13 4.16 1x93A7 VAL 34 HB 0.02 -0.02 0.06 -0.04 2.12 2.15 1x93A7 VAL 34 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 1x93A7 VAL 34 HG23 0.02 0.06 -0.26 -0.04 0.95 0.73 1x93A7 SER 35 H 0.04 0.22 0.11 -0.55 8.46 8.28 1x93A7 SER 35 HA -0.01 0.11 0.79 -0.75 4.49 4.62 1x93A7 SER 35 HB2 -0.00 -0.00 -0.13 -0.04 3.95 3.77 1x93A7 SER 35 HB3 0.03 0.02 0.05 -0.04 3.93 3.98 1x93A7 LEU 36 H -0.03 0.19 0.20 -0.55 8.37 8.18 1x93A7 LEU 36 HA 0.16 0.18 0.78 -0.75 4.35 4.71 1x93A7 LEU 36 HB2 0.32 -0.02 -0.06 -0.04 1.64 1.84 1x93A7 LEU 36 HB3 0.31 -0.02 -0.04 -0.04 1.64 1.84 1x93A7 LEU 36 HG 0.12 0.15 -0.40 -0.04 1.64 1.47 1x93A7 LEU 36 HD13 0.11 -0.00 -0.23 -0.04 0.93 0.77 1x93A7 LEU 36 HD23 0.18 0.01 -0.08 -0.04 0.89 0.95 1x93A7 TYR 37 H 0.27 0.20 0.05 -0.55 8.29 8.27 1x93A7 TYR 37 HA 0.16 0.13 0.85 -0.75 4.56 4.95 1x93A7 TYR 37 HB2 0.06 -0.00 0.15 -0.04 3.06 3.22 1x93A7 TYR 37 HB3 0.06 0.05 0.10 -0.04 2.98 3.14 1x93A7 TYR 37 HD2 0.05 -0.00 -0.06 -0.04 7.15 7.10 1x93A7 TYR 37 HE2 0.03 0.01 -0.06 -0.04 6.85 6.78 1x93A7 PHE 38 H 0.40 0.17 0.07 -0.55 8.34 8.43 1x93A7 PHE 38 HA 0.08 0.11 0.59 -0.75 4.62 4.65 1x93A7 PHE 38 HB2 0.15 0.04 0.03 -0.04 3.15 3.33 1x93A7 PHE 38 HB3 0.17 -0.03 0.01 -0.04 3.06 3.17 1x93A7 PHE 38 HD2 0.06 -0.08 -0.29 -0.04 7.28 6.92 1x93A7 PHE 38 HE2 0.02 0.04 -0.08 -0.04 7.38 7.32 1x93A7 PHE 38 HZ 0.04 0.04 -0.05 -0.04 7.32 7.32 1x93A7 SER 39 H 0.19 0.09 0.17 -0.55 8.46 8.37 1x93A7 SER 39 HA 0.09 0.27 0.77 -0.75 4.49 4.86 1x93A7 SER 39 HB2 0.05 -0.02 0.15 -0.04 3.95 4.09 1x93A7 SER 39 HB3 0.05 0.17 -0.07 -0.04 3.93 4.04 1x93A7 ASP 40 H 0.05 0.25 0.14 -0.55 8.40 8.30 1x93A7 ASP 40 HA 0.06 0.09 0.33 -0.75 4.63 4.36 1x93A7 ASP 40 HB2 0.03 0.00 0.20 -0.04 2.71 2.90 1x93A7 ASP 40 HB3 0.03 0.07 0.05 -0.04 2.70 2.81 1x93A7 GLU 41 H 0.05 0.14 -0.06 -0.55 8.60 8.19 1x93A7 GLU 41 HA 0.05 0.10 0.37 -0.75 4.29 4.05 1x93A7 GLU 41 HB2 0.04 -0.06 0.09 -0.04 2.09 2.11 1x93A7 GLU 41 HB3 0.03 0.09 -0.01 -0.04 1.99 2.06 1x93A7 GLU 41 HG2 0.03 -0.08 0.08 -0.04 2.34 2.33 1x93A7 GLU 41 HG3 0.02 0.06 0.04 -0.04 2.34 2.42 1x93A7 GLN 42 H 0.10 0.05 -0.20 -0.55 8.47 7.86 1x93A7 GLN 42 HA 0.10 0.10 0.36 -0.75 4.36 4.17 1x93A7 GLN 42 HB2 0.22 -0.13 0.18 -0.04 2.15 2.38 1x93A7 GLN 42 HB3 0.12 0.07 0.07 -0.04 2.02 2.23 1x93A7 GLN 42 HG2 -0.02 0.09 0.04 -0.04 2.40 2.46 1x93A7 GLN 42 HG3 0.02 -0.09 0.06 -0.04 2.39 2.34 1x93A7 GLN 42 HE21 -0.05 0.01 0.01 -0.04 6.97 6.91 1x93A7 GLN 42 HE22 -0.09 0.08 0.02 -0.04 7.69 7.66 1x93A7 TYR 43 H 0.29 0.58 -0.13 -0.55 8.29 8.48 1x93A7 TYR 43 HA 0.04 0.03 0.49 -0.75 4.56 4.37 1x93A7 TYR 43 HB2 0.08 0.08 -0.00 -0.04 3.06 3.18 1x93A7 TYR 43 HB3 0.02 0.06 0.10 -0.04 2.98 3.12 1x93A7 TYR 43 HD2 -0.05 -0.01 -0.10 -0.04 7.15 6.95 1x93A7 TYR 43 HE2 -0.10 0.03 -0.03 -0.04 6.85 6.70 1x93A7 GLN 44 H 0.17 0.71 0.10 -0.55 8.47 8.90 1x93A7 GLN 44 HA 0.05 -0.01 0.39 -0.75 4.36 4.03 1x93A7 GLN 44 HB2 0.06 0.11 0.15 -0.04 2.15 2.43 1x93A7 GLN 44 HB3 0.02 0.00 0.01 -0.04 2.02 2.01 1x93A7 GLN 44 HG2 0.04 0.01 0.01 -0.04 2.40 2.42 1x93A7 GLN 44 HG3 0.06 -0.03 0.05 -0.04 2.39 2.43 1x93A7 GLN 44 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.91 1x93A7 GLN 44 HE22 0.04 -0.09 0.05 -0.04 7.69 7.64 1x93A7 LYS 45 H 0.02 0.66 -0.07 -0.55 8.42 8.47 1x93A7 LYS 45 HA -0.06 0.04 0.49 -0.75 4.32 4.04 1x93A7 LYS 45 HB2 0.01 0.11 0.13 -0.04 1.87 2.08 1x93A7 LYS 45 HB3 -0.03 -0.01 0.03 -0.04 1.79 1.74 1x93A7 LYS 45 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.43 1x93A7 LYS 45 HG3 0.01 -0.00 0.07 -0.04 1.46 1.49 1x93A7 LYS 45 HD2 0.02 -0.05 -0.12 -0.04 1.69 1.51 1x93A7 LYS 45 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 1x93A7 LYS 45 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1x93A7 LYS 45 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1x93A7 LEU 46 H -0.09 0.30 -0.39 -0.55 8.37 7.64 1x93A7 LEU 46 HA -0.33 0.09 0.71 -0.75 4.35 4.06 1x93A7 LEU 46 HB2 -0.17 0.23 0.24 -0.04 1.64 1.90 1x93A7 LEU 46 HB3 -0.28 -0.14 0.05 -0.04 1.64 1.24 1x93A7 LEU 46 HG -0.16 0.05 -0.02 -0.04 1.64 1.46 1x93A7 LEU 46 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 1x93A7 LEU 46 HD23 -0.13 -0.04 -0.10 -0.04 0.89 0.58 1x93A7 GLU 47 H -0.19 0.63 0.09 -0.55 8.60 8.59 1x93A7 GLU 47 HA -0.17 -0.09 0.50 -0.75 4.29 3.78 1x93A7 GLU 47 HB2 -0.09 0.01 0.10 -0.04 2.09 2.07 1x93A7 GLU 47 HB3 -0.04 0.11 0.20 -0.04 1.99 2.21 1x93A7 GLU 47 HG2 -0.04 0.04 -0.15 -0.04 2.34 2.14 1x93A7 GLU 47 HG3 -0.05 -0.08 0.07 -0.04 2.34 2.23 1x93A7 LYS 48 H -0.12 0.69 -0.06 -0.55 8.42 8.37 1x93A7 LYS 48 HA -0.09 0.04 0.40 -0.75 4.32 3.92 1x93A7 LYS 48 HB2 -0.06 -0.01 0.09 -0.04 1.87 1.85 1x93A7 LYS 48 HB3 -0.06 0.02 0.10 -0.04 1.79 1.81 1x93A7 LYS 48 HG2 -0.10 0.07 0.16 -0.04 1.46 1.54 1x93A7 LYS 48 HG3 -0.10 0.03 -0.14 -0.04 1.46 1.20 1x93A7 LYS 48 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.53 1x93A7 LYS 48 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.59 1x93A7 LYS 48 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1x93A7 LYS 48 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1x93A7 MET 49 H -0.30 0.22 -0.41 -0.55 8.47 7.44 1x93A7 MET 49 HA -0.27 0.10 0.59 -0.75 4.52 4.19 1x93A7 MET 49 HB2 -0.65 0.10 0.21 -0.04 2.15 1.77 1x93A7 MET 49 HB3 -1.45 -0.06 -0.01 -0.04 2.03 0.48 1x93A7 MET 49 HG2 -0.23 -0.02 0.07 -0.04 2.63 2.41 1x93A7 MET 49 HG3 -0.28 0.13 0.09 -0.04 2.56 2.46 1x93A7 MET 49 HE3 -0.83 0.00 -0.03 -0.04 2.10 1.20 1x93A7 ALA 50 H -0.48 0.55 -0.10 -0.55 8.40 7.82 1x93A7 ALA 50 HA -0.09 0.04 0.33 -0.75 4.34 3.86 1x93A7 ALA 50 HB3 -0.13 -0.06 0.13 -0.04 1.41 1.31 1x93A7 ASN 51 H -0.12 0.44 -0.32 -0.55 8.53 7.98 1x93A7 ASN 51 HA -0.03 -0.06 0.47 -0.75 4.76 4.40 1x93A7 ASN 51 HB2 -0.05 -0.01 0.11 -0.04 2.88 2.90 1x93A7 ASN 51 HB3 -0.06 0.23 0.09 -0.04 2.79 3.01 1x93A7 ASN 51 HD21 -0.02 -0.04 0.03 -0.04 7.03 6.96 1x93A7 ASN 51 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 1x93A7 GLU 52 H -0.05 0.47 -0.36 -0.55 8.60 8.11 1x93A7 GLU 52 HA 0.01 0.08 0.52 -0.75 4.29 4.15 1x93A7 GLU 52 HB2 0.00 0.01 0.17 -0.04 2.09 2.23 1x93A7 GLU 52 HB3 0.11 0.04 0.09 -0.04 1.99 2.19 1x93A7 GLU 52 HG2 0.06 -0.02 0.02 -0.04 2.34 2.36 1x93A7 GLU 52 HG3 0.05 0.00 0.00 -0.04 2.34 2.36 1x93A7 GLU 53 H 0.10 0.20 -0.18 -0.55 8.60 8.17 1x93A7 GLU 53 HA 0.05 0.13 0.59 -0.75 4.29 4.31 1x93A7 GLU 53 HB2 0.23 -0.06 0.07 -0.04 2.09 2.29 1x93A7 GLU 53 HB3 0.08 0.00 -0.01 -0.04 1.99 2.01 1x93A7 GLU 53 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 1x93A7 GLU 53 HG3 0.14 -0.00 -0.08 -0.04 2.34 2.36 1x93A7 GLU 54 H 0.03 0.09 -0.60 -0.55 8.60 7.57 1x93A7 GLU 54 HA 0.00 0.09 0.30 -0.75 4.29 3.93 1x93A7 GLU 54 HB2 0.01 0.00 -0.21 -0.04 2.09 1.85 1x93A7 GLU 54 HB3 0.01 0.08 0.26 -0.04 1.99 2.30 1x93A7 GLU 54 HG2 0.00 -0.03 0.11 -0.04 2.34 2.37 1x93A7 GLU 54 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 1x93A7 GLU 55 H 0.01 0.35 -0.09 -0.55 8.60 8.32 1x93A7 GLU 55 HA -0.02 -0.21 0.14 -0.75 4.29 3.46 1x93A7 GLU 55 HB2 -0.00 0.21 0.18 -0.04 2.09 2.44 1x93A7 GLU 55 HB3 -0.01 -0.10 0.00 -0.04 1.99 1.85 1x93A7 GLU 55 HG2 -0.02 -0.05 -0.07 -0.04 2.34 2.17 1x93A7 GLU 55 HG3 -0.01 0.01 -0.29 -0.04 2.34 2.01 1x93A7 SER 56 H 0.00 0.00 0.05 -0.55 8.46 7.97 1x93A7 SER 56 HA 0.01 0.25 0.59 -0.75 4.49 4.58 1x93A7 SER 56 HB2 0.03 -0.07 0.11 -0.04 3.95 3.99 1x93A7 SER 56 HB3 0.04 0.28 -0.29 -0.04 3.93 3.91 1x93A7 VAL 57 H -0.03 0.18 0.07 -0.55 8.24 7.90 1x93A7 VAL 57 HA -0.10 -0.06 0.32 -0.75 4.13 3.53 1x93A7 VAL 57 HB -0.09 0.09 0.10 -0.04 2.12 2.18 1x93A7 VAL 57 HG13 -0.38 0.01 -0.06 -0.04 0.97 0.50 1x93A7 VAL 57 HG23 -0.08 0.02 0.10 -0.04 0.95 0.95 1x93A7 GLY 58 H -0.11 -0.01 0.14 -0.55 8.43 7.90 1x93A7 GLY 58 HA2 -0.12 0.03 0.42 -0.51 4.01 3.82 1x93A7 GLY 58 HA3 -0.06 0.27 0.77 -0.51 4.01 4.47 1x93A7 SER 59 H -0.02 0.48 -0.10 -0.55 8.46 8.27 1x93A7 SER 59 HA -0.02 0.10 0.57 -0.75 4.49 4.39 1x93A7 SER 59 HB2 -0.01 0.04 0.11 -0.04 3.95 4.04 1x93A7 SER 59 HB3 -0.00 0.07 0.17 -0.04 3.93 4.13 1x93A7 TYR 60 H 0.08 0.47 0.05 -0.55 8.29 8.34 1x93A7 TYR 60 HA -0.03 0.12 0.31 -0.75 4.56 4.21 1x93A7 TYR 60 HB2 -0.08 -0.00 -0.01 -0.04 3.06 2.92 1x93A7 TYR 60 HB3 -0.13 -0.03 -0.02 -0.04 2.98 2.76 1x93A7 TYR 60 HD2 -0.13 -0.03 -0.12 -0.04 7.15 6.83 1x93A7 TYR 60 HE2 -0.15 0.05 -0.09 -0.04 6.85 6.61 1x93A7 ILE 61 H 0.03 -0.04 -0.37 -0.55 8.25 7.33 1x93A7 ILE 61 HA 0.10 0.06 0.35 -0.75 4.18 3.93 1x93A7 ILE 61 HB -0.06 0.21 0.11 -0.04 1.89 2.11 1x93A7 ILE 61 HG12 -0.19 0.01 0.05 -0.04 1.49 1.31 1x93A7 ILE 61 HG13 -0.12 -0.30 0.07 -0.04 1.21 0.81 1x93A7 ILE 61 HG23 -0.04 0.01 -0.03 -0.04 0.93 0.84 1x93A7 ILE 61 HD13 -0.39 0.03 0.05 -0.04 0.88 0.53 1x93A7 LYS 62 H 0.00 0.30 -0.18 -0.55 8.42 7.99 1x93A7 LYS 62 HA 0.03 0.05 0.43 -0.75 4.32 4.08 1x93A7 LYS 62 HB2 -0.01 0.06 0.19 -0.04 1.87 2.07 1x93A7 LYS 62 HB3 -0.01 0.07 0.16 -0.04 1.79 1.97 1x93A7 LYS 62 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 1x93A7 LYS 62 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 1x93A7 LYS 62 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1x93A7 LYS 62 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1x93A7 LYS 62 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1x93A7 LYS 62 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1x93A7 ARG 63 H -0.03 0.62 -0.04 -0.55 8.46 8.47 1x93A7 ARG 63 HA -0.04 -0.00 0.36 -0.75 4.34 3.90 1x93A7 ARG 63 HB2 -0.22 0.02 0.14 -0.04 1.90 1.80 1x93A7 ARG 63 HB3 -0.25 0.00 -0.02 -0.04 1.80 1.49 1x93A7 ARG 63 HG2 -0.18 -0.00 -0.03 -0.04 1.67 1.41 1x93A7 ARG 63 HG3 -0.10 -0.01 0.03 -0.04 1.67 1.55 1x93A7 ARG 63 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.06 1x93A7 ARG 63 HD3 -0.08 0.02 -0.06 -0.04 3.22 3.05 1x93A7 TYR 64 H 0.15 0.60 -0.24 -0.55 8.29 8.25 1x93A7 TYR 64 HA -0.00 0.04 0.37 -0.75 4.56 4.21 1x93A7 TYR 64 HB2 0.15 0.13 0.12 -0.04 3.06 3.41 1x93A7 TYR 64 HB3 0.08 0.06 0.09 -0.04 2.98 3.17 1x93A7 TYR 64 HD2 0.11 -0.00 -0.02 -0.04 7.15 7.19 1x93A7 TYR 64 HE2 0.08 -0.00 -0.02 -0.04 6.85 6.87 1x93A7 ILE 65 H 0.11 0.40 -0.12 -0.55 8.25 8.10 1x93A7 ILE 65 HA -0.01 0.03 0.56 -0.75 4.18 4.02 1x93A7 ILE 65 HB 0.05 0.16 0.24 -0.04 1.89 2.29 1x93A7 ILE 65 HG12 0.11 0.01 0.06 -0.04 1.49 1.63 1x93A7 ILE 65 HG13 0.08 -0.02 0.03 -0.04 1.21 1.25 1x93A7 ILE 65 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.82 1x93A7 ILE 65 HD13 0.04 -0.01 0.01 -0.04 0.88 0.88 1x93A7 LEU 66 H 0.01 0.55 -0.09 -0.55 8.37 8.29 1x93A7 LEU 66 HA -0.01 0.01 0.36 -0.75 4.35 3.95 1x93A7 LEU 66 HB2 -0.01 0.06 0.14 -0.04 1.64 1.78 1x93A7 LEU 66 HB3 -0.02 -0.01 0.02 -0.04 1.64 1.59 1x93A7 LEU 66 HG -0.01 -0.01 -0.00 -0.04 1.64 1.58 1x93A7 LEU 66 HD13 0.00 0.03 -0.03 -0.04 0.93 0.89 1x93A7 LEU 66 HD23 -0.01 -0.02 -0.17 -0.04 0.89 0.65 1x93A7 LYS 67 H -0.02 0.60 -0.14 -0.55 8.42 8.31 1x93A7 LYS 67 HA -0.03 0.02 0.41 -0.75 4.32 3.96 1x93A7 LYS 67 HB2 -0.02 0.05 0.12 -0.04 1.87 1.98 1x93A7 LYS 67 HB3 -0.05 0.08 0.14 -0.04 1.79 1.92 1x93A7 LYS 67 HG2 -0.05 0.02 -0.12 -0.04 1.46 1.27 1x93A7 LYS 67 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 1x93A7 LYS 67 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.63 1x93A7 LYS 67 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 1x93A7 LYS 67 HE2 0.16 0.01 -0.04 -0.04 2.99 3.08 1x93A7 LYS 67 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 1x93A7 ALA 68 H -0.08 0.37 -0.28 -0.55 8.40 7.85 1x93A7 ALA 68 HA -0.09 0.06 0.42 -0.75 4.34 3.98 1x93A7 ALA 68 HB3 -0.11 0.02 0.12 -0.04 1.41 1.40 1x93A7 LEU 69 H -0.03 0.58 -0.11 -0.55 8.37 8.26 1x93A7 LEU 69 HA -0.02 -0.03 0.31 -0.75 4.35 3.86 1x93A7 LEU 69 HB2 -0.01 0.11 0.17 -0.04 1.64 1.87 1x93A7 LEU 69 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 1x93A7 LEU 69 HG -0.01 0.06 0.04 -0.04 1.64 1.69 1x93A7 LEU 69 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.78 1x93A7 LEU 69 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1x93A7 ARG 70 H -0.02 0.38 -0.33 -0.55 8.46 7.93 1x93A7 ARG 70 HA -0.01 0.02 0.54 -0.75 4.34 4.13 1x93A7 ARG 70 HB2 -0.02 0.20 0.07 -0.04 1.90 2.11 1x93A7 ARG 70 HB3 -0.02 -0.06 0.06 -0.04 1.80 1.74 1x93A7 ARG 70 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.60 1x93A7 ARG 70 HG3 -0.02 0.18 0.06 -0.04 1.67 1.85 1x93A7 ARG 70 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.09 1x93A7 ARG 70 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.18 1x93A7 LYS 71 H -0.03 0.46 -0.47 -0.55 8.42 7.82 1x93A7 LYS 71 HA -0.02 0.02 0.61 -0.75 4.32 4.18 1x93A7 LYS 71 HB2 -0.02 0.03 -0.32 -0.04 1.87 1.52 1x93A7 LYS 71 HB3 -0.02 0.04 0.07 -0.04 1.79 1.83 1x93A7 LYS 71 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.45 1x93A7 LYS 71 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.48 1x93A7 LYS 71 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 1x93A7 LYS 71 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1x93A7 LYS 71 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 1x93A7 LYS 71 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1x93A7 ILE 72 H -0.02 0.21 -0.00 -0.55 8.25 7.89 1x93A7 ILE 72 HA -0.03 0.08 0.42 -0.75 4.18 3.89 1x93A7 ILE 72 HB -0.01 -0.07 0.06 -0.04 1.89 1.83 1x93A7 ILE 72 HG12 -0.02 0.00 -0.05 -0.04 1.49 1.38 1x93A7 ILE 72 HG13 -0.02 0.14 0.13 -0.04 1.21 1.42 1x93A7 ILE 72 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.81 1x93A7 ILE 72 HD13 -0.01 -0.01 0.04 -0.04 0.88 0.85 1x93A7 GLU 73 H -0.01 0.01 -0.37 -0.55 8.60 7.68 1x93A7 GLU 73 HA -0.01 0.18 0.38 -0.75 4.29 4.09 1x93A7 GLU 73 HB2 -0.01 0.06 -0.22 -0.04 2.09 1.88 1x93A7 GLU 73 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.89 1x93A7 GLU 73 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1x93A7 GLU 73 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37