============================================================================= 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 8.844 8.881 -4.938 -99.200 -91.000 PHE 8 1.000 7.114 -0.009 -8.618 -99.200 -91.000 TYR 13 0.840 10.728 0.795 -13.370 -99.200 -91.000 TYR 30 0.840 3.237 -6.125 -18.211 -99.200 -91.000 TYR 34 0.840 0.692 -8.360 -13.334 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x93A11 THR 31 HA 0.01 -0.06 0.17 -0.75 4.39 3.76 1x93A11 THR 31 HB 0.01 -0.03 -0.13 -0.04 4.32 4.13 1x93A11 THR 31 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.10 1x93A11 ARG 32 H 0.01 0.13 0.01 -0.55 8.46 8.06 1x93A11 ARG 32 HA 0.01 0.14 0.83 -0.75 4.34 4.57 1x93A11 ARG 32 HB2 0.01 -0.04 0.11 -0.04 1.90 1.95 1x93A11 ARG 32 HB3 0.01 0.04 -0.02 -0.04 1.80 1.79 1x93A11 ARG 32 HG2 0.01 -0.03 -0.24 -0.04 1.67 1.37 1x93A11 ARG 32 HG3 0.01 -0.02 -0.05 -0.04 1.67 1.57 1x93A11 ARG 32 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1x93A11 ARG 32 HD3 0.01 0.23 -0.07 -0.04 3.22 3.34 1x93A11 ALA 33 H 0.01 0.20 0.04 -0.55 8.40 8.10 1x93A11 ALA 33 HA 0.01 0.02 0.57 -0.75 4.34 4.19 1x93A11 ALA 33 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1x93A11 VAL 34 H 0.01 0.20 0.13 -0.55 8.24 8.03 1x93A11 VAL 34 HA 0.02 0.07 0.75 -0.75 4.13 4.22 1x93A11 VAL 34 HB 0.02 0.00 0.06 -0.04 2.12 2.16 1x93A11 VAL 34 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1x93A11 VAL 34 HG23 0.02 0.03 -0.32 -0.04 0.95 0.64 1x93A11 SER 35 H 0.02 0.23 0.14 -0.55 8.46 8.30 1x93A11 SER 35 HA -0.02 0.11 0.87 -0.75 4.49 4.69 1x93A11 SER 35 HB2 -0.02 -0.00 -0.16 -0.04 3.95 3.73 1x93A11 SER 35 HB3 -0.01 0.02 0.03 -0.04 3.93 3.92 1x93A11 LEU 36 H -0.10 0.19 0.19 -0.55 8.37 8.10 1x93A11 LEU 36 HA 0.02 0.18 0.68 -0.75 4.35 4.49 1x93A11 LEU 36 HB2 0.04 -0.10 0.05 -0.04 1.64 1.60 1x93A11 LEU 36 HB3 0.05 0.13 -0.14 -0.04 1.64 1.64 1x93A11 LEU 36 HG 0.25 -0.04 -0.14 -0.04 1.64 1.67 1x93A11 LEU 36 HD13 0.08 0.01 -0.10 -0.04 0.93 0.88 1x93A11 LEU 36 HD23 0.09 0.01 -0.16 -0.04 0.89 0.79 1x93A11 TYR 37 H 0.12 0.22 0.04 -0.55 8.29 8.12 1x93A11 TYR 37 HA 0.09 0.08 0.79 -0.75 4.56 4.76 1x93A11 TYR 37 HB2 0.01 0.01 0.15 -0.04 3.06 3.19 1x93A11 TYR 37 HB3 0.02 0.06 0.08 -0.04 2.98 3.10 1x93A11 TYR 37 HD2 0.02 -0.01 -0.04 -0.04 7.15 7.07 1x93A11 TYR 37 HE2 0.01 0.02 -0.07 -0.04 6.85 6.76 1x93A11 PHE 38 H 0.31 0.11 0.09 -0.55 8.34 8.29 1x93A11 PHE 38 HA 0.06 0.12 0.44 -0.75 4.62 4.49 1x93A11 PHE 38 HB2 0.04 0.03 0.08 -0.04 3.15 3.25 1x93A11 PHE 38 HB3 0.12 -0.05 0.10 -0.04 3.06 3.18 1x93A11 PHE 38 HD2 0.09 -0.08 -0.14 -0.04 7.28 7.11 1x93A11 PHE 38 HE2 0.04 0.05 -0.09 -0.04 7.38 7.34 1x93A11 PHE 38 HZ 0.04 0.05 -0.04 -0.04 7.32 7.33 1x93A11 SER 39 H 0.29 0.18 0.20 -0.55 8.46 8.58 1x93A11 SER 39 HA 0.10 0.17 0.08 -0.75 4.49 4.08 1x93A11 SER 39 HB2 0.05 -0.01 0.10 -0.04 3.95 4.05 1x93A11 SER 39 HB3 0.05 -0.08 0.16 -0.04 3.93 4.03 1x93A11 ASP 40 H 0.06 0.27 0.11 -0.55 8.40 8.30 1x93A11 ASP 40 HA 0.09 0.07 0.25 -0.75 4.63 4.30 1x93A11 ASP 40 HB2 0.04 -0.00 0.18 -0.04 2.71 2.89 1x93A11 ASP 40 HB3 0.05 0.08 0.04 -0.04 2.70 2.83 1x93A11 GLU 41 H 0.06 0.13 -0.07 -0.55 8.60 8.19 1x93A11 GLU 41 HA 0.05 0.10 0.36 -0.75 4.29 4.04 1x93A11 GLU 41 HB2 0.04 -0.04 0.09 -0.04 2.09 2.14 1x93A11 GLU 41 HB3 0.03 0.09 0.01 -0.04 1.99 2.08 1x93A11 GLU 41 HG2 0.03 -0.08 0.07 -0.04 2.34 2.32 1x93A11 GLU 41 HG3 0.03 0.05 0.04 -0.04 2.34 2.42 1x93A11 GLN 42 H 0.11 0.08 -0.15 -0.55 8.47 7.97 1x93A11 GLN 42 HA 0.09 0.10 0.39 -0.75 4.36 4.19 1x93A11 GLN 42 HB2 0.26 -0.07 0.16 -0.04 2.15 2.47 1x93A11 GLN 42 HB3 0.21 0.06 0.07 -0.04 2.02 2.31 1x93A11 GLN 42 HG2 -0.01 0.08 0.03 -0.04 2.40 2.46 1x93A11 GLN 42 HG3 0.04 0.03 0.02 -0.04 2.39 2.44 1x93A11 GLN 42 HE21 -0.02 0.08 0.00 -0.04 6.97 6.99 1x93A11 GLN 42 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 1x93A11 TYR 43 H 0.30 0.52 -0.10 -0.55 8.29 8.46 1x93A11 TYR 43 HA -0.14 0.06 0.49 -0.75 4.56 4.22 1x93A11 TYR 43 HB2 0.05 -0.01 0.03 -0.04 3.06 3.10 1x93A11 TYR 43 HB3 -0.01 0.08 0.08 -0.04 2.98 3.10 1x93A11 TYR 43 HD2 -0.39 0.01 -0.07 -0.04 7.15 6.65 1x93A11 TYR 43 HE2 -0.22 0.03 -0.04 -0.04 6.85 6.58 1x93A11 GLN 44 H 0.15 0.67 0.05 -0.55 8.47 8.79 1x93A11 GLN 44 HA -0.01 -0.03 0.37 -0.75 4.36 3.94 1x93A11 GLN 44 HB2 0.05 0.12 0.16 -0.04 2.15 2.45 1x93A11 GLN 44 HB3 0.01 0.01 0.00 -0.04 2.02 2.00 1x93A11 GLN 44 HG2 0.04 0.01 0.00 -0.04 2.40 2.41 1x93A11 GLN 44 HG3 0.04 -0.03 0.05 -0.04 2.39 2.41 1x93A11 GLN 44 HE21 0.05 0.00 -0.03 -0.04 6.97 6.94 1x93A11 GLN 44 HE22 0.06 -0.07 0.03 -0.04 7.69 7.67 1x93A11 LYS 45 H -0.00 0.53 -0.18 -0.55 8.42 8.21 1x93A11 LYS 45 HA -0.05 0.04 0.54 -0.75 4.32 4.10 1x93A11 LYS 45 HB2 -0.00 0.15 0.16 -0.04 1.87 2.14 1x93A11 LYS 45 HB3 -0.03 0.05 0.05 -0.04 1.79 1.81 1x93A11 LYS 45 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.44 1x93A11 LYS 45 HG3 -0.02 0.00 0.02 -0.04 1.46 1.42 1x93A11 LYS 45 HD2 -0.04 0.02 -0.04 -0.04 1.69 1.59 1x93A11 LYS 45 HD3 -0.04 -0.06 0.10 -0.04 1.68 1.64 1x93A11 LYS 45 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1x93A11 LYS 45 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1x93A11 LEU 46 H -0.15 0.34 -0.24 -0.55 8.37 7.77 1x93A11 LEU 46 HA -0.27 0.09 0.60 -0.75 4.35 4.02 1x93A11 LEU 46 HB2 -0.24 0.14 0.21 -0.04 1.64 1.71 1x93A11 LEU 46 HB3 -0.37 -0.07 0.06 -0.04 1.64 1.22 1x93A11 LEU 46 HG -0.10 0.02 -0.01 -0.04 1.64 1.51 1x93A11 LEU 46 HD13 0.06 0.00 -0.02 -0.04 0.93 0.93 1x93A11 LEU 46 HD23 -0.23 -0.02 -0.02 -0.04 0.89 0.57 1x93A11 GLU 47 H -0.32 0.66 0.03 -0.55 8.60 8.42 1x93A11 GLU 47 HA -0.23 -0.08 0.51 -0.75 4.29 3.73 1x93A11 GLU 47 HB2 -0.28 0.02 0.06 -0.04 2.09 1.85 1x93A11 GLU 47 HB3 -0.09 0.10 0.13 -0.04 1.99 2.08 1x93A11 GLU 47 HG2 -0.06 0.02 -0.04 -0.04 2.34 2.22 1x93A11 GLU 47 HG3 -0.08 -0.09 0.06 -0.04 2.34 2.19 1x93A11 LYS 48 H -0.12 0.68 -0.06 -0.55 8.42 8.37 1x93A11 LYS 48 HA -0.06 0.03 0.45 -0.75 4.32 3.98 1x93A11 LYS 48 HB2 -0.06 0.11 0.19 -0.04 1.87 2.07 1x93A11 LYS 48 HB3 -0.04 -0.02 0.06 -0.04 1.79 1.76 1x93A11 LYS 48 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.40 1x93A11 LYS 48 HG3 -0.03 0.03 0.08 -0.04 1.46 1.49 1x93A11 LYS 48 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.58 1x93A11 LYS 48 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.63 1x93A11 LYS 48 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1x93A11 LYS 48 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1x93A11 MET 49 H -0.18 0.34 -0.28 -0.55 8.47 7.80 1x93A11 MET 49 HA -0.07 0.09 0.59 -0.75 4.52 4.38 1x93A11 MET 49 HB2 -0.40 0.10 0.20 -0.04 2.15 2.01 1x93A11 MET 49 HB3 -0.37 -0.05 0.02 -0.04 2.03 1.59 1x93A11 MET 49 HG2 -0.02 -0.03 0.04 -0.04 2.63 2.58 1x93A11 MET 49 HG3 -0.08 0.16 0.08 -0.04 2.56 2.68 1x93A11 MET 49 HE3 -0.06 0.00 -0.07 -0.04 2.10 1.93 1x93A11 ALA 50 H -0.32 0.57 -0.07 -0.55 8.40 8.03 1x93A11 ALA 50 HA 0.01 0.04 0.33 -0.75 4.34 3.97 1x93A11 ALA 50 HB3 -0.13 -0.05 0.15 -0.04 1.41 1.35 1x93A11 ASN 51 H -0.05 0.42 -0.35 -0.55 8.53 8.00 1x93A11 ASN 51 HA 0.00 -0.05 0.46 -0.75 4.76 4.41 1x93A11 ASN 51 HB2 -0.02 0.00 0.11 -0.04 2.88 2.94 1x93A11 ASN 51 HB3 -0.02 0.21 0.06 -0.04 2.79 3.00 1x93A11 ASN 51 HD21 -0.00 0.06 -0.05 -0.04 7.03 7.00 1x93A11 ASN 51 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 1x93A11 GLU 52 H 0.04 0.50 -0.36 -0.55 8.60 8.23 1x93A11 GLU 52 HA 0.03 0.09 0.55 -0.75 4.29 4.20 1x93A11 GLU 52 HB2 0.05 0.01 0.16 -0.04 2.09 2.27 1x93A11 GLU 52 HB3 0.14 0.04 0.08 -0.04 1.99 2.21 1x93A11 GLU 52 HG2 0.06 -0.02 0.02 -0.04 2.34 2.36 1x93A11 GLU 52 HG3 0.04 0.00 0.03 -0.04 2.34 2.37 1x93A11 GLU 53 H 0.15 0.21 -0.15 -0.55 8.60 8.27 1x93A11 GLU 53 HA 0.02 0.14 0.61 -0.75 4.29 4.30 1x93A11 GLU 53 HB2 0.24 -0.05 0.08 -0.04 2.09 2.32 1x93A11 GLU 53 HB3 0.04 -0.02 -0.02 -0.04 1.99 1.95 1x93A11 GLU 53 HG2 -0.10 0.05 0.02 -0.04 2.34 2.28 1x93A11 GLU 53 HG3 -0.08 0.00 -0.07 -0.04 2.34 2.15 1x93A11 GLU 54 H 0.04 0.07 -0.53 -0.55 8.60 7.64 1x93A11 GLU 54 HA 0.01 0.10 0.28 -0.75 4.29 3.93 1x93A11 GLU 54 HB2 0.01 0.01 -0.24 -0.04 2.09 1.82 1x93A11 GLU 54 HB3 0.01 0.07 0.26 -0.04 1.99 2.29 1x93A11 GLU 54 HG2 0.01 -0.04 0.10 -0.04 2.34 2.37 1x93A11 GLU 54 HG3 0.01 0.02 0.05 -0.04 2.34 2.37 1x93A11 GLU 55 H 0.03 0.38 -0.11 -0.55 8.60 8.36 1x93A11 GLU 55 HA 0.00 -0.19 0.17 -0.75 4.29 3.52 1x93A11 GLU 55 HB2 0.00 -0.00 -0.13 -0.04 2.09 1.92 1x93A11 GLU 55 HB3 0.01 0.17 0.20 -0.04 1.99 2.32 1x93A11 GLU 55 HG2 -0.01 -0.07 0.01 -0.04 2.34 2.22 1x93A11 GLU 55 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.33 1x93A11 SER 56 H 0.04 0.04 0.01 -0.55 8.46 8.00 1x93A11 SER 56 HA 0.02 0.17 0.48 -0.75 4.49 4.40 1x93A11 SER 56 HB2 0.07 0.01 -0.09 -0.04 3.95 3.91 1x93A11 SER 56 HB3 0.03 -0.10 0.14 -0.04 3.93 3.96 1x93A11 VAL 57 H -0.02 0.21 0.06 -0.55 8.24 7.94 1x93A11 VAL 57 HA -0.07 0.08 0.23 -0.75 4.13 3.62 1x93A11 VAL 57 HB -0.31 0.05 -0.05 -0.04 2.12 1.77 1x93A11 VAL 57 HG13 -0.31 0.03 -0.06 -0.04 0.97 0.58 1x93A11 VAL 57 HG23 -0.02 0.01 0.05 -0.04 0.95 0.95 1x93A11 GLY 58 H -0.00 0.13 -0.16 -0.55 8.43 7.85 1x93A11 GLY 58 HA2 -0.01 0.07 0.38 -0.51 4.01 3.95 1x93A11 GLY 58 HA3 0.01 0.10 0.33 -0.51 4.01 3.93 1x93A11 SER 59 H 0.02 0.18 -0.14 -0.55 8.46 7.99 1x93A11 SER 59 HA 0.01 0.06 0.44 -0.75 4.49 4.25 1x93A11 SER 59 HB2 0.01 0.14 0.13 -0.04 3.95 4.19 1x93A11 SER 59 HB3 -0.01 0.03 0.05 -0.04 3.93 3.95 1x93A11 TYR 60 H 0.12 0.51 -0.14 -0.55 8.29 8.23 1x93A11 TYR 60 HA -0.04 0.06 0.36 -0.75 4.56 4.19 1x93A11 TYR 60 HB2 -0.04 -0.01 -0.08 -0.04 3.06 2.88 1x93A11 TYR 60 HB3 -0.04 0.05 0.05 -0.04 2.98 3.00 1x93A11 TYR 60 HD2 0.03 -0.05 -0.09 -0.04 7.15 7.00 1x93A11 TYR 60 HE2 -0.01 0.03 -0.10 -0.04 6.85 6.74 1x93A11 ILE 61 H 0.11 0.57 -0.11 -0.55 8.25 8.28 1x93A11 ILE 61 HA 0.19 0.01 0.43 -0.75 4.18 4.06 1x93A11 ILE 61 HB 0.03 0.14 0.21 -0.04 1.89 2.23 1x93A11 ILE 61 HG12 -0.13 -0.03 0.03 -0.04 1.49 1.32 1x93A11 ILE 61 HG13 -0.13 0.06 0.09 -0.04 1.21 1.19 1x93A11 ILE 61 HG23 0.17 -0.01 -0.10 -0.04 0.93 0.95 1x93A11 ILE 61 HD13 -0.33 -0.04 -0.06 -0.04 0.88 0.41 1x93A11 LYS 62 H 0.07 0.50 -0.09 -0.55 8.42 8.34 1x93A11 LYS 62 HA 0.07 0.02 0.31 -0.75 4.32 3.97 1x93A11 LYS 62 HB2 0.04 0.10 0.18 -0.04 1.87 2.16 1x93A11 LYS 62 HB3 0.02 0.04 0.20 -0.04 1.79 2.01 1x93A11 LYS 62 HG2 0.04 -0.01 0.06 -0.04 1.46 1.51 1x93A11 LYS 62 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 1x93A11 LYS 62 HD2 0.01 0.02 -0.10 -0.04 1.69 1.58 1x93A11 LYS 62 HD3 0.02 -0.04 -0.08 -0.04 1.68 1.54 1x93A11 LYS 62 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1x93A11 LYS 62 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1x93A11 ARG 63 H 0.02 0.71 -0.06 -0.55 8.46 8.58 1x93A11 ARG 63 HA -0.03 -0.01 0.40 -0.75 4.34 3.94 1x93A11 ARG 63 HB2 -0.10 0.04 0.12 -0.04 1.90 1.92 1x93A11 ARG 63 HB3 -0.16 0.09 0.15 -0.04 1.80 1.85 1x93A11 ARG 63 HG2 -0.22 -0.03 -0.14 -0.04 1.67 1.24 1x93A11 ARG 63 HG3 -0.12 -0.03 0.04 -0.04 1.67 1.52 1x93A11 ARG 63 HD2 -0.22 -0.01 -0.03 -0.04 3.22 2.92 1x93A11 ARG 63 HD3 -0.44 -0.01 -0.04 -0.04 3.22 2.69 1x93A11 TYR 64 H 0.15 0.55 -0.25 -0.55 8.29 8.19 1x93A11 TYR 64 HA 0.03 0.01 0.30 -0.75 4.56 4.14 1x93A11 TYR 64 HB2 0.14 0.24 0.19 -0.04 3.06 3.59 1x93A11 TYR 64 HB3 0.09 0.01 0.06 -0.04 2.98 3.09 1x93A11 TYR 64 HD2 0.16 -0.03 0.02 -0.04 7.15 7.27 1x93A11 TYR 64 HE2 0.14 -0.00 -0.03 -0.04 6.85 6.92 1x93A11 ILE 65 H 0.15 0.41 -0.22 -0.55 8.25 8.04 1x93A11 ILE 65 HA 0.10 0.02 0.51 -0.75 4.18 4.06 1x93A11 ILE 65 HB 0.07 0.29 0.20 -0.04 1.89 2.41 1x93A11 ILE 65 HG12 0.12 0.11 0.08 -0.04 1.49 1.75 1x93A11 ILE 65 HG13 0.08 -0.03 0.03 -0.04 1.21 1.25 1x93A11 ILE 65 HG23 0.05 -0.02 -0.05 -0.04 0.93 0.86 1x93A11 ILE 65 HD13 0.06 -0.02 0.00 -0.04 0.88 0.89 1x93A11 LEU 66 H 0.05 0.32 -0.24 -0.55 8.37 7.95 1x93A11 LEU 66 HA 0.02 0.01 0.32 -0.75 4.35 3.96 1x93A11 LEU 66 HB2 -0.01 0.08 0.11 -0.04 1.64 1.77 1x93A11 LEU 66 HB3 -0.00 -0.03 0.08 -0.04 1.64 1.64 1x93A11 LEU 66 HG 0.01 0.18 0.19 -0.04 1.64 1.98 1x93A11 LEU 66 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1x93A11 LEU 66 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.80 1x93A11 LYS 67 H 0.02 0.58 -0.03 -0.55 8.42 8.42 1x93A11 LYS 67 HA -0.01 0.02 0.41 -0.75 4.32 3.98 1x93A11 LYS 67 HB2 -0.12 0.01 0.07 -0.04 1.87 1.79 1x93A11 LYS 67 HB3 0.03 0.09 0.13 -0.04 1.79 2.00 1x93A11 LYS 67 HG2 0.04 0.02 -0.13 -0.04 1.46 1.36 1x93A11 LYS 67 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.39 1x93A11 LYS 67 HD2 -0.27 -0.02 -0.03 -0.04 1.69 1.32 1x93A11 LYS 67 HD3 -0.46 -0.01 -0.03 -0.04 1.68 1.14 1x93A11 LYS 67 HE2 -0.11 -0.03 -0.03 -0.04 2.99 2.78 1x93A11 LYS 67 HE3 0.03 0.01 -0.04 -0.04 2.99 2.96 1x93A11 ALA 68 H 0.11 0.45 -0.27 -0.55 8.40 8.15 1x93A11 ALA 68 HA 0.07 0.08 0.48 -0.75 4.34 4.21 1x93A11 ALA 68 HB3 0.08 0.01 0.10 -0.04 1.41 1.57 1x93A11 LEU 69 H 0.04 0.54 -0.06 -0.55 8.37 8.35 1x93A11 LEU 69 HA 0.02 -0.04 0.28 -0.75 4.35 3.86 1x93A11 LEU 69 HB2 0.02 0.08 0.19 -0.04 1.64 1.90 1x93A11 LEU 69 HB3 0.02 -0.04 0.02 -0.04 1.64 1.59 1x93A11 LEU 69 HG 0.03 0.09 0.05 -0.04 1.64 1.78 1x93A11 LEU 69 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 1x93A11 LEU 69 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1x93A11 ARG 70 H 0.02 0.38 -0.34 -0.55 8.46 7.96 1x93A11 ARG 70 HA 0.01 0.00 0.49 -0.75 4.34 4.09 1x93A11 ARG 70 HB2 0.01 0.19 0.04 -0.04 1.90 2.09 1x93A11 ARG 70 HB3 0.01 -0.04 0.02 -0.04 1.80 1.74 1x93A11 ARG 70 HG2 0.00 -0.05 0.06 -0.04 1.67 1.64 1x93A11 ARG 70 HG3 0.00 0.09 0.04 -0.04 1.67 1.76 1x93A11 ARG 70 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.17 1x93A11 ARG 70 HD3 -0.01 -0.06 0.00 -0.04 3.22 3.12 1x93A11 LYS 71 H 0.02 0.48 -0.51 -0.55 8.42 7.86 1x93A11 LYS 71 HA 0.01 0.05 0.60 -0.75 4.32 4.23 1x93A11 LYS 71 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 1x93A11 LYS 71 HB3 0.01 0.06 -0.17 -0.04 1.79 1.64 1x93A11 LYS 71 HG2 0.02 0.03 -0.11 -0.04 1.46 1.36 1x93A11 LYS 71 HG3 0.03 0.01 0.04 -0.04 1.46 1.50 1x93A11 LYS 71 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.63 1x93A11 LYS 71 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1x93A11 LYS 71 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.89 1x93A11 LYS 71 HE3 0.02 0.10 -0.01 -0.04 2.99 3.06 1x93A11 ILE 72 H 0.02 0.21 0.00 -0.55 8.25 7.93 1x93A11 ILE 72 HA 0.02 0.06 0.41 -0.75 4.18 3.91 1x93A11 ILE 72 HB 0.01 -0.05 0.05 -0.04 1.89 1.87 1x93A11 ILE 72 HG12 0.02 0.02 0.02 -0.04 1.49 1.50 1x93A11 ILE 72 HG13 0.01 0.14 0.12 -0.04 1.21 1.44 1x93A11 ILE 72 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.85 1x93A11 ILE 72 HD13 0.01 -0.02 0.03 -0.04 0.88 0.86 1x93A11 GLU 73 H 0.01 0.09 -0.33 -0.55 8.60 7.82 1x93A11 GLU 73 HA 0.01 0.15 0.48 -0.75 4.29 4.17 1x93A11 GLU 73 HB2 0.01 0.01 0.02 -0.04 2.09 2.08 1x93A11 GLU 73 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 1x93A11 GLU 73 HG2 0.01 0.04 -0.06 -0.04 2.34 2.28 1x93A11 GLU 73 HG3 0.01 -0.04 -0.11 -0.04 2.34 2.15