============================================================================= 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 9.916 9.142 -5.238 -99.200 -91.000 PHE 8 1.000 7.070 0.363 -7.985 -99.200 -91.000 TYR 13 0.840 11.537 1.207 -13.577 -99.200 -91.000 TYR 30 0.840 2.738 -5.937 -18.030 -99.200 -91.000 TYR 34 0.840 1.716 -7.848 -11.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x93A16 THR 31 HA 0.00 -0.04 0.17 -0.75 4.39 3.77 1x93A16 THR 31 HB 0.00 -0.03 -0.10 -0.04 4.32 4.15 1x93A16 THR 31 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 1x93A16 ARG 32 H 0.00 0.11 0.00 -0.55 8.46 8.02 1x93A16 ARG 32 HA 0.01 0.15 0.62 -0.75 4.34 4.37 1x93A16 ARG 32 HB2 0.01 -0.03 0.16 -0.04 1.90 2.00 1x93A16 ARG 32 HB3 0.01 0.03 0.05 -0.04 1.80 1.85 1x93A16 ARG 32 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.58 1x93A16 ARG 32 HG3 0.01 -0.00 0.01 -0.04 1.67 1.64 1x93A16 ARG 32 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1x93A16 ARG 32 HD3 0.01 0.07 -0.12 -0.04 3.22 3.14 1x93A16 ALA 33 H 0.01 0.46 0.07 -0.55 8.40 8.39 1x93A16 ALA 33 HA 0.00 -0.00 0.50 -0.75 4.34 4.09 1x93A16 ALA 33 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 1x93A16 VAL 34 H 0.01 0.19 0.09 -0.55 8.24 7.97 1x93A16 VAL 34 HA 0.02 0.08 0.70 -0.75 4.13 4.18 1x93A16 VAL 34 HB 0.02 -0.01 0.08 -0.04 2.12 2.17 1x93A16 VAL 34 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.80 1x93A16 VAL 34 HG23 0.02 0.05 -0.25 -0.04 0.95 0.73 1x93A16 SER 35 H 0.02 0.23 0.06 -0.55 8.46 8.23 1x93A16 SER 35 HA -0.04 0.10 0.84 -0.75 4.49 4.64 1x93A16 SER 35 HB2 -0.01 -0.01 -0.04 -0.04 3.95 3.85 1x93A16 SER 35 HB3 0.01 0.02 0.12 -0.04 3.93 4.03 1x93A16 LEU 36 H -0.07 0.19 0.16 -0.55 8.37 8.11 1x93A16 LEU 36 HA 0.09 0.18 0.75 -0.75 4.35 4.62 1x93A16 LEU 36 HB2 0.21 0.00 -0.07 -0.04 1.64 1.75 1x93A16 LEU 36 HB3 0.24 -0.03 -0.03 -0.04 1.64 1.78 1x93A16 LEU 36 HG 0.08 -0.07 -0.60 -0.04 1.64 1.01 1x93A16 LEU 36 HD13 0.17 0.01 -0.11 -0.04 0.93 0.96 1x93A16 LEU 36 HD23 0.10 0.04 -0.04 -0.04 0.89 0.95 1x93A16 TYR 37 H 0.23 0.21 0.05 -0.55 8.29 8.22 1x93A16 TYR 37 HA 0.15 0.12 0.81 -0.75 4.56 4.88 1x93A16 TYR 37 HB2 0.04 -0.00 0.15 -0.04 3.06 3.21 1x93A16 TYR 37 HB3 0.05 0.05 0.08 -0.04 2.98 3.11 1x93A16 TYR 37 HD2 0.04 0.00 -0.04 -0.04 7.15 7.11 1x93A16 TYR 37 HE2 0.03 0.01 -0.07 -0.04 6.85 6.78 1x93A16 PHE 38 H 0.40 0.16 0.08 -0.55 8.34 8.42 1x93A16 PHE 38 HA 0.09 0.12 0.60 -0.75 4.62 4.68 1x93A16 PHE 38 HB2 0.18 0.04 0.04 -0.04 3.15 3.37 1x93A16 PHE 38 HB3 0.20 -0.04 0.04 -0.04 3.06 3.22 1x93A16 PHE 38 HD2 0.07 -0.09 -0.21 -0.04 7.28 7.01 1x93A16 PHE 38 HE2 0.04 0.03 -0.08 -0.04 7.38 7.32 1x93A16 PHE 38 HZ 0.05 0.06 -0.05 -0.04 7.32 7.33 1x93A16 SER 39 H 0.21 0.13 0.19 -0.55 8.46 8.44 1x93A16 SER 39 HA 0.08 0.26 0.66 -0.75 4.49 4.74 1x93A16 SER 39 HB2 0.04 0.16 -0.09 -0.04 3.95 4.02 1x93A16 SER 39 HB3 0.04 -0.06 0.07 -0.04 3.93 3.95 1x93A16 ASP 40 H 0.04 0.26 0.15 -0.55 8.40 8.31 1x93A16 ASP 40 HA 0.05 0.09 0.16 -0.75 4.63 4.18 1x93A16 ASP 40 HB2 0.01 0.07 0.15 -0.04 2.71 2.90 1x93A16 ASP 40 HB3 0.03 0.00 0.15 -0.04 2.70 2.84 1x93A16 GLU 41 H 0.06 0.11 -0.08 -0.55 8.60 8.14 1x93A16 GLU 41 HA 0.05 0.12 0.46 -0.75 4.29 4.16 1x93A16 GLU 41 HB2 0.04 -0.06 0.11 -0.04 2.09 2.14 1x93A16 GLU 41 HB3 0.03 0.09 0.02 -0.04 1.99 2.09 1x93A16 GLU 41 HG2 0.03 -0.08 0.07 -0.04 2.34 2.31 1x93A16 GLU 41 HG3 0.02 0.05 0.04 -0.04 2.34 2.42 1x93A16 GLN 42 H 0.10 0.08 -0.10 -0.55 8.47 8.01 1x93A16 GLN 42 HA 0.10 0.10 0.35 -0.75 4.36 4.16 1x93A16 GLN 42 HB2 0.23 -0.08 0.17 -0.04 2.15 2.43 1x93A16 GLN 42 HB3 0.28 0.06 0.05 -0.04 2.02 2.38 1x93A16 GLN 42 HG2 -0.05 0.06 0.05 -0.04 2.40 2.42 1x93A16 GLN 42 HG3 0.05 0.07 0.04 -0.04 2.39 2.51 1x93A16 GLN 42 HE21 0.02 0.08 -0.00 -0.04 6.97 7.03 1x93A16 GLN 42 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 1x93A16 TYR 43 H 0.29 0.51 -0.19 -0.55 8.29 8.35 1x93A16 TYR 43 HA -0.00 0.04 0.41 -0.75 4.56 4.26 1x93A16 TYR 43 HB2 0.09 0.06 -0.05 -0.04 3.06 3.12 1x93A16 TYR 43 HB3 0.02 0.08 0.03 -0.04 2.98 3.08 1x93A16 TYR 43 HD2 -0.03 -0.01 -0.12 -0.04 7.15 6.95 1x93A16 TYR 43 HE2 -0.08 0.02 -0.04 -0.04 6.85 6.71 1x93A16 GLN 44 H 0.17 0.50 -0.07 -0.55 8.47 8.52 1x93A16 GLN 44 HA 0.05 -0.01 0.38 -0.75 4.36 4.02 1x93A16 GLN 44 HB2 0.05 0.13 0.25 -0.04 2.15 2.54 1x93A16 GLN 44 HB3 0.02 -0.02 0.02 -0.04 2.02 2.01 1x93A16 GLN 44 HG2 0.06 -0.04 0.05 -0.04 2.40 2.43 1x93A16 GLN 44 HG3 0.11 0.01 0.11 -0.04 2.39 2.58 1x93A16 GLN 44 HE21 0.05 0.29 -0.38 -0.04 6.97 6.88 1x93A16 GLN 44 HE22 0.03 -0.05 -0.11 -0.04 7.69 7.51 1x93A16 LYS 45 H 0.01 0.62 -0.09 -0.55 8.42 8.41 1x93A16 LYS 45 HA -0.06 0.04 0.48 -0.75 4.32 4.03 1x93A16 LYS 45 HB2 0.01 0.15 0.13 -0.04 1.87 2.12 1x93A16 LYS 45 HB3 -0.04 0.04 0.01 -0.04 1.79 1.76 1x93A16 LYS 45 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1x93A16 LYS 45 HG3 -0.00 -0.00 0.00 -0.04 1.46 1.42 1x93A16 LYS 45 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 1x93A16 LYS 45 HD3 -0.08 0.00 -0.02 -0.04 1.68 1.55 1x93A16 LYS 45 HE2 -0.06 0.01 0.03 -0.04 2.99 2.93 1x93A16 LYS 45 HE3 -0.07 -0.04 0.13 -0.04 2.99 2.97 1x93A16 LEU 46 H -0.12 0.38 -0.24 -0.55 8.37 7.84 1x93A16 LEU 46 HA -0.38 0.08 0.63 -0.75 4.35 3.93 1x93A16 LEU 46 HB2 -0.21 0.18 0.19 -0.04 1.64 1.76 1x93A16 LEU 46 HB3 -0.32 -0.07 0.04 -0.04 1.64 1.25 1x93A16 LEU 46 HG -0.35 0.02 -0.01 -0.04 1.64 1.25 1x93A16 LEU 46 HD13 -0.05 0.00 0.00 -0.04 0.93 0.84 1x93A16 LEU 46 HD23 -0.37 -0.03 -0.07 -0.04 0.89 0.38 1x93A16 GLU 47 H -0.21 0.61 -0.02 -0.55 8.60 8.43 1x93A16 GLU 47 HA -0.21 -0.10 0.52 -0.75 4.29 3.74 1x93A16 GLU 47 HB2 -0.15 0.03 0.08 -0.04 2.09 2.01 1x93A16 GLU 47 HB3 -0.06 0.11 0.16 -0.04 1.99 2.16 1x93A16 GLU 47 HG2 -0.08 -0.12 0.07 -0.04 2.34 2.17 1x93A16 GLU 47 HG3 0.01 0.01 -0.00 -0.04 2.34 2.31 1x93A16 LYS 48 H -0.13 0.66 -0.10 -0.55 8.42 8.30 1x93A16 LYS 48 HA -0.08 0.01 0.42 -0.75 4.32 3.91 1x93A16 LYS 48 HB2 -0.06 0.03 0.13 -0.04 1.87 1.92 1x93A16 LYS 48 HB3 -0.10 0.14 0.15 -0.04 1.79 1.94 1x93A16 LYS 48 HG2 -0.05 -0.03 0.08 -0.04 1.46 1.41 1x93A16 LYS 48 HG3 -0.04 -0.02 0.02 -0.04 1.46 1.38 1x93A16 LYS 48 HD2 -0.05 -0.00 -0.04 -0.04 1.69 1.55 1x93A16 LYS 48 HD3 -0.09 0.04 -0.36 -0.04 1.68 1.23 1x93A16 LYS 48 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.87 1x93A16 LYS 48 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 1x93A16 MET 49 H -0.29 0.31 -0.27 -0.55 8.47 7.67 1x93A16 MET 49 HA -0.20 0.08 0.55 -0.75 4.52 4.20 1x93A16 MET 49 HB2 -0.74 0.11 0.17 -0.04 2.15 1.66 1x93A16 MET 49 HB3 -0.76 -0.03 0.03 -0.04 2.03 1.23 1x93A16 MET 49 HG2 -0.17 -0.02 0.03 -0.04 2.63 2.43 1x93A16 MET 49 HG3 -0.26 0.20 0.10 -0.04 2.56 2.57 1x93A16 MET 49 HE3 -0.85 -0.00 -0.02 -0.04 2.10 1.18 1x93A16 ALA 50 H -0.47 0.59 -0.06 -0.55 8.40 7.91 1x93A16 ALA 50 HA -0.11 0.03 0.35 -0.75 4.34 3.85 1x93A16 ALA 50 HB3 -0.17 -0.04 0.11 -0.04 1.41 1.27 1x93A16 ASN 51 H -0.12 0.51 -0.35 -0.55 8.53 8.03 1x93A16 ASN 51 HA -0.02 -0.07 0.52 -0.75 4.76 4.43 1x93A16 ASN 51 HB2 -0.05 0.01 0.12 -0.04 2.88 2.92 1x93A16 ASN 51 HB3 -0.05 0.25 0.11 -0.04 2.79 3.05 1x93A16 ASN 51 HD21 -0.02 -0.04 0.05 -0.04 7.03 6.98 1x93A16 ASN 51 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1x93A16 GLU 52 H -0.03 0.49 -0.29 -0.55 8.60 8.22 1x93A16 GLU 52 HA 0.02 0.08 0.52 -0.75 4.29 4.16 1x93A16 GLU 52 HB2 0.01 0.03 0.18 -0.04 2.09 2.27 1x93A16 GLU 52 HB3 0.11 0.03 0.07 -0.04 1.99 2.17 1x93A16 GLU 52 HG2 0.02 -0.02 0.08 -0.04 2.34 2.38 1x93A16 GLU 52 HG3 0.04 -0.02 0.05 -0.04 2.34 2.37 1x93A16 GLU 53 H 0.10 0.19 -0.28 -0.55 8.60 8.06 1x93A16 GLU 53 HA 0.05 0.15 0.62 -0.75 4.29 4.36 1x93A16 GLU 53 HB2 0.25 -0.01 0.01 -0.04 2.09 2.30 1x93A16 GLU 53 HB3 0.20 -0.09 0.03 -0.04 1.99 2.09 1x93A16 GLU 53 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 1x93A16 GLU 53 HG3 0.00 0.06 0.05 -0.04 2.34 2.41 1x93A16 GLU 54 H 0.03 0.13 -0.66 -0.55 8.60 7.55 1x93A16 GLU 54 HA 0.00 0.09 0.32 -0.75 4.29 3.95 1x93A16 GLU 54 HB2 0.01 0.01 -0.26 -0.04 2.09 1.81 1x93A16 GLU 54 HB3 0.01 0.02 0.20 -0.04 1.99 2.18 1x93A16 GLU 54 HG2 0.00 0.06 0.06 -0.04 2.34 2.42 1x93A16 GLU 54 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 1x93A16 GLU 55 H 0.00 0.40 -0.10 -0.55 8.60 8.35 1x93A16 GLU 55 HA -0.02 -0.16 0.16 -0.75 4.29 3.52 1x93A16 GLU 55 HB2 -0.01 -0.00 -0.09 -0.04 2.09 1.95 1x93A16 GLU 55 HB3 -0.01 0.18 0.06 -0.04 1.99 2.18 1x93A16 GLU 55 HG2 -0.01 -0.06 -0.08 -0.04 2.34 2.15 1x93A16 GLU 55 HG3 -0.02 -0.06 -0.02 -0.04 2.34 2.20 1x93A16 SER 56 H 0.01 0.09 -0.05 -0.55 8.46 7.96 1x93A16 SER 56 HA -0.00 0.19 0.62 -0.75 4.49 4.55 1x93A16 SER 56 HB2 0.06 0.02 -0.05 -0.04 3.95 3.93 1x93A16 SER 56 HB3 0.01 -0.11 0.15 -0.04 3.93 3.94 1x93A16 VAL 57 H -0.05 0.23 -0.03 -0.55 8.24 7.84 1x93A16 VAL 57 HA -0.09 0.06 0.26 -0.75 4.13 3.60 1x93A16 VAL 57 HB -0.35 0.06 -0.06 -0.04 2.12 1.73 1x93A16 VAL 57 HG13 -0.26 0.03 -0.06 -0.04 0.97 0.64 1x93A16 VAL 57 HG23 -0.09 0.01 0.02 -0.04 0.95 0.84 1x93A16 GLY 58 H -0.06 0.13 -0.21 -0.55 8.43 7.75 1x93A16 GLY 58 HA2 -0.10 0.07 0.35 -0.51 4.01 3.81 1x93A16 GLY 58 HA3 -0.05 0.09 0.29 -0.51 4.01 3.83 1x93A16 SER 59 H -0.02 0.24 -0.14 -0.55 8.46 8.00 1x93A16 SER 59 HA -0.02 0.08 0.59 -0.75 4.49 4.39 1x93A16 SER 59 HB2 -0.00 0.14 0.14 -0.04 3.95 4.18 1x93A16 SER 59 HB3 -0.03 0.01 0.04 -0.04 3.93 3.91 1x93A16 TYR 60 H 0.07 0.50 -0.07 -0.55 8.29 8.24 1x93A16 TYR 60 HA -0.03 0.06 0.35 -0.75 4.56 4.18 1x93A16 TYR 60 HB2 -0.08 -0.03 -0.08 -0.04 3.06 2.83 1x93A16 TYR 60 HB3 -0.13 0.04 0.02 -0.04 2.98 2.87 1x93A16 TYR 60 HD2 -0.09 -0.03 -0.13 -0.04 7.15 6.86 1x93A16 TYR 60 HE2 -0.07 0.04 -0.10 -0.04 6.85 6.68 1x93A16 ILE 61 H 0.02 0.63 -0.12 -0.55 8.25 8.23 1x93A16 ILE 61 HA 0.06 0.00 0.40 -0.75 4.18 3.89 1x93A16 ILE 61 HB -0.10 0.14 0.14 -0.04 1.89 2.03 1x93A16 ILE 61 HG12 -0.34 -0.04 0.01 -0.04 1.49 1.08 1x93A16 ILE 61 HG13 -0.22 0.03 0.06 -0.04 1.21 1.04 1x93A16 ILE 61 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.69 1x93A16 ILE 61 HD13 -0.43 -0.03 -0.08 -0.04 0.88 0.30 1x93A16 LYS 62 H 0.00 0.30 -0.24 -0.55 8.42 7.93 1x93A16 LYS 62 HA 0.03 0.03 0.41 -0.75 4.32 4.03 1x93A16 LYS 62 HB2 -0.01 0.06 0.19 -0.04 1.87 2.07 1x93A16 LYS 62 HB3 -0.01 0.08 0.21 -0.04 1.79 2.03 1x93A16 LYS 62 HG2 -0.00 -0.03 -0.09 -0.04 1.46 1.31 1x93A16 LYS 62 HG3 0.01 -0.01 0.07 -0.04 1.46 1.48 1x93A16 LYS 62 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 1x93A16 LYS 62 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 1x93A16 LYS 62 HE2 -0.01 -0.00 0.05 -0.04 2.99 2.98 1x93A16 LYS 62 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1x93A16 ARG 63 H -0.01 0.70 -0.02 -0.55 8.46 8.58 1x93A16 ARG 63 HA -0.04 -0.03 0.32 -0.75 4.34 3.84 1x93A16 ARG 63 HB2 -0.12 0.05 0.09 -0.04 1.90 1.88 1x93A16 ARG 63 HB3 -0.25 0.05 0.12 -0.04 1.80 1.69 1x93A16 ARG 63 HG2 -0.16 -0.02 -0.09 -0.04 1.67 1.37 1x93A16 ARG 63 HG3 -0.10 -0.02 0.04 -0.04 1.67 1.55 1x93A16 ARG 63 HD2 -0.19 -0.00 -0.04 -0.04 3.22 2.95 1x93A16 ARG 63 HD3 -0.46 -0.01 -0.06 -0.04 3.22 2.65 1x93A16 TYR 64 H 0.17 0.67 -0.26 -0.55 8.29 8.32 1x93A16 TYR 64 HA 0.02 0.01 0.37 -0.75 4.56 4.21 1x93A16 TYR 64 HB2 0.18 0.12 0.11 -0.04 3.06 3.43 1x93A16 TYR 64 HB3 0.08 0.10 0.14 -0.04 2.98 3.26 1x93A16 TYR 64 HD2 0.12 0.00 -0.00 -0.04 7.15 7.23 1x93A16 TYR 64 HE2 0.07 -0.01 -0.02 -0.04 6.85 6.85 1x93A16 ILE 65 H 0.10 0.46 -0.09 -0.55 8.25 8.18 1x93A16 ILE 65 HA -0.05 0.02 0.53 -0.75 4.18 3.93 1x93A16 ILE 65 HB 0.04 0.27 0.24 -0.04 1.89 2.40 1x93A16 ILE 65 HG12 0.03 -0.03 0.05 -0.04 1.49 1.50 1x93A16 ILE 65 HG13 0.09 -0.02 0.06 -0.04 1.21 1.30 1x93A16 ILE 65 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.80 1x93A16 ILE 65 HD13 0.08 -0.01 0.01 -0.04 0.88 0.92 1x93A16 LEU 66 H 0.00 0.34 -0.19 -0.55 8.37 7.98 1x93A16 LEU 66 HA -0.02 0.03 0.35 -0.75 4.35 3.96 1x93A16 LEU 66 HB2 -0.03 0.10 0.11 -0.04 1.64 1.78 1x93A16 LEU 66 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 1x93A16 LEU 66 HG -0.01 0.20 -0.18 -0.04 1.64 1.61 1x93A16 LEU 66 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1x93A16 LEU 66 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.76 1x93A16 LYS 67 H -0.03 0.61 -0.11 -0.55 8.42 8.34 1x93A16 LYS 67 HA -0.03 0.02 0.43 -0.75 4.32 3.99 1x93A16 LYS 67 HB2 -0.01 0.04 0.10 -0.04 1.87 1.95 1x93A16 LYS 67 HB3 -0.03 0.11 0.16 -0.04 1.79 1.98 1x93A16 LYS 67 HG2 -0.02 0.02 -0.11 -0.04 1.46 1.31 1x93A16 LYS 67 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 1x93A16 LYS 67 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 1x93A16 LYS 67 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 1x93A16 LYS 67 HE2 0.25 0.02 -0.01 -0.04 2.99 3.20 1x93A16 LYS 67 HE3 0.13 0.01 -0.03 -0.04 2.99 3.06 1x93A16 ALA 68 H -0.11 0.46 -0.17 -0.55 8.40 8.03 1x93A16 ALA 68 HA -0.09 0.05 0.43 -0.75 4.34 3.98 1x93A16 ALA 68 HB3 -0.15 0.03 0.12 -0.04 1.41 1.36 1x93A16 LEU 69 H -0.05 0.42 -0.34 -0.55 8.37 7.86 1x93A16 LEU 69 HA -0.03 -0.05 0.28 -0.75 4.35 3.80 1x93A16 LEU 69 HB2 -0.02 0.14 0.18 -0.04 1.64 1.89 1x93A16 LEU 69 HB3 -0.02 0.04 0.02 -0.04 1.64 1.64 1x93A16 LEU 69 HG -0.01 -0.05 0.07 -0.04 1.64 1.60 1x93A16 LEU 69 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1x93A16 LEU 69 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1x93A16 ARG 70 H -0.03 0.34 -0.41 -0.55 8.46 7.81 1x93A16 ARG 70 HA -0.02 0.00 0.43 -0.75 4.34 4.00 1x93A16 ARG 70 HB2 -0.02 0.15 0.05 -0.04 1.90 2.04 1x93A16 ARG 70 HB3 -0.01 -0.08 0.08 -0.04 1.80 1.75 1x93A16 ARG 70 HG2 -0.02 -0.07 0.04 -0.04 1.67 1.59 1x93A16 ARG 70 HG3 -0.02 0.21 0.14 -0.04 1.67 1.96 1x93A16 ARG 70 HD2 -0.02 -0.05 0.00 -0.04 3.22 3.11 1x93A16 ARG 70 HD3 -0.02 0.02 0.04 -0.04 3.22 3.23 1x93A16 LYS 71 H -0.03 0.44 -0.49 -0.55 8.42 7.78 1x93A16 LYS 71 HA -0.01 0.00 0.46 -0.75 4.32 4.01 1x93A16 LYS 71 HB2 -0.01 -0.09 0.09 -0.04 1.87 1.82 1x93A16 LYS 71 HB3 -0.01 0.09 -0.01 -0.04 1.79 1.81 1x93A16 LYS 71 HG2 -0.02 0.00 -0.16 -0.04 1.46 1.24 1x93A16 LYS 71 HG3 -0.02 0.05 0.06 -0.04 1.46 1.51 1x93A16 LYS 71 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.60 1x93A16 LYS 71 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.58 1x93A16 LYS 71 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 1x93A16 LYS 71 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.93 1x93A16 ILE 72 H -0.02 0.23 -0.01 -0.55 8.25 7.90 1x93A16 ILE 72 HA -0.03 0.11 0.40 -0.75 4.18 3.91 1x93A16 ILE 72 HB -0.01 -0.08 0.08 -0.04 1.89 1.83 1x93A16 ILE 72 HG12 -0.02 0.04 -0.02 -0.04 1.49 1.45 1x93A16 ILE 72 HG13 -0.02 0.13 0.12 -0.04 1.21 1.40 1x93A16 ILE 72 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1x93A16 ILE 72 HD13 -0.01 -0.02 0.02 -0.04 0.88 0.83 1x93A16 GLU 73 H -0.01 0.04 -0.23 -0.55 8.60 7.85 1x93A16 GLU 73 HA -0.01 0.10 0.30 -0.75 4.29 3.92 1x93A16 GLU 73 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.05 1x93A16 GLU 73 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 1x93A16 GLU 73 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 1x93A16 GLU 73 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.29