============================================================================= 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 9.280 8.823 -4.359 -99.200 -91.000 PHE 8 1.000 7.003 0.222 -7.903 -99.200 -91.000 TYR 13 0.840 11.080 1.236 -13.556 -99.200 -91.000 TYR 30 0.840 2.765 -6.030 -18.311 -99.200 -91.000 TYR 34 0.840 1.273 -8.428 -12.200 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x93A15 THR 31 HA 0.00 -0.00 0.12 -0.75 4.39 3.75 1x93A15 THR 31 HB -0.00 0.02 0.02 -0.04 4.32 4.32 1x93A15 THR 31 HG23 -0.00 0.01 -0.21 -0.04 1.22 0.98 1x93A15 ARG 32 H 0.00 0.11 0.01 -0.55 8.46 8.03 1x93A15 ARG 32 HA 0.01 0.11 0.61 -0.75 4.34 4.32 1x93A15 ARG 32 HB2 0.00 -0.03 0.16 -0.04 1.90 2.00 1x93A15 ARG 32 HB3 0.01 0.03 0.04 -0.04 1.80 1.83 1x93A15 ARG 32 HG2 0.00 -0.04 0.02 -0.04 1.67 1.62 1x93A15 ARG 32 HG3 0.01 -0.00 0.03 -0.04 1.67 1.66 1x93A15 ARG 32 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1x93A15 ARG 32 HD3 0.01 0.05 -0.02 -0.04 3.22 3.21 1x93A15 ALA 33 H 0.00 0.50 0.16 -0.55 8.40 8.51 1x93A15 ALA 33 HA 0.00 0.00 0.57 -0.75 4.34 4.16 1x93A15 ALA 33 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1x93A15 VAL 34 H -0.00 0.19 0.07 -0.55 8.24 7.95 1x93A15 VAL 34 HA 0.02 0.08 0.76 -0.75 4.13 4.23 1x93A15 VAL 34 HB 0.01 0.01 0.08 -0.04 2.12 2.18 1x93A15 VAL 34 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.81 1x93A15 VAL 34 HG23 0.01 0.01 -0.31 -0.04 0.95 0.63 1x93A15 SER 35 H 0.02 0.22 0.12 -0.55 8.46 8.27 1x93A15 SER 35 HA -0.04 0.11 0.82 -0.75 4.49 4.62 1x93A15 SER 35 HB2 -0.03 -0.01 -0.07 -0.04 3.95 3.81 1x93A15 SER 35 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96 1x93A15 LEU 36 H -0.08 0.18 0.20 -0.55 8.37 8.12 1x93A15 LEU 36 HA 0.08 0.18 0.74 -0.75 4.35 4.61 1x93A15 LEU 36 HB2 0.28 -0.02 -0.07 -0.04 1.64 1.79 1x93A15 LEU 36 HB3 0.24 -0.04 -0.01 -0.04 1.64 1.79 1x93A15 LEU 36 HG 0.09 0.16 -0.47 -0.04 1.64 1.38 1x93A15 LEU 36 HD13 0.09 0.01 -0.20 -0.04 0.93 0.78 1x93A15 LEU 36 HD23 0.16 0.01 -0.08 -0.04 0.89 0.93 1x93A15 TYR 37 H 0.22 0.20 0.03 -0.55 8.29 8.19 1x93A15 TYR 37 HA 0.15 0.14 0.83 -0.75 4.56 4.92 1x93A15 TYR 37 HB2 0.04 -0.00 0.15 -0.04 3.06 3.21 1x93A15 TYR 37 HB3 0.05 0.05 0.11 -0.04 2.98 3.15 1x93A15 TYR 37 HD2 0.05 0.00 -0.04 -0.04 7.15 7.12 1x93A15 TYR 37 HE2 0.04 0.02 -0.07 -0.04 6.85 6.79 1x93A15 PHE 38 H 0.40 0.16 0.04 -0.55 8.34 8.39 1x93A15 PHE 38 HA 0.08 0.12 0.57 -0.75 4.62 4.63 1x93A15 PHE 38 HB2 0.14 0.04 0.03 -0.04 3.15 3.32 1x93A15 PHE 38 HB3 0.16 -0.06 0.04 -0.04 3.06 3.17 1x93A15 PHE 38 HD2 0.02 -0.09 -0.22 -0.04 7.28 6.95 1x93A15 PHE 38 HE2 -0.00 0.04 -0.08 -0.04 7.38 7.30 1x93A15 PHE 38 HZ 0.01 0.05 -0.05 -0.04 7.32 7.29 1x93A15 SER 39 H 0.28 0.16 0.18 -0.55 8.46 8.53 1x93A15 SER 39 HA 0.12 0.22 0.63 -0.75 4.49 4.70 1x93A15 SER 39 HB2 0.05 -0.02 0.02 -0.04 3.95 3.97 1x93A15 SER 39 HB3 0.06 -0.08 0.13 -0.04 3.93 4.00 1x93A15 ASP 40 H 0.06 0.26 0.14 -0.55 8.40 8.31 1x93A15 ASP 40 HA 0.04 0.09 0.22 -0.75 4.63 4.23 1x93A15 ASP 40 HB2 0.03 -0.03 0.19 -0.04 2.71 2.85 1x93A15 ASP 40 HB3 0.01 0.08 0.08 -0.04 2.70 2.84 1x93A15 GLU 41 H 0.06 0.14 -0.01 -0.55 8.60 8.24 1x93A15 GLU 41 HA 0.05 0.09 0.36 -0.75 4.29 4.04 1x93A15 GLU 41 HB2 0.05 -0.05 0.10 -0.04 2.09 2.15 1x93A15 GLU 41 HB3 0.04 0.08 -0.00 -0.04 1.99 2.07 1x93A15 GLU 41 HG2 0.03 -0.07 0.08 -0.04 2.34 2.33 1x93A15 GLU 41 HG3 0.03 0.06 0.05 -0.04 2.34 2.43 1x93A15 GLN 42 H 0.11 0.08 -0.16 -0.55 8.47 7.95 1x93A15 GLN 42 HA 0.12 0.10 0.35 -0.75 4.36 4.17 1x93A15 GLN 42 HB2 0.22 -0.09 0.16 -0.04 2.15 2.39 1x93A15 GLN 42 HB3 0.23 0.06 0.06 -0.04 2.02 2.33 1x93A15 GLN 42 HG2 -0.05 0.07 0.04 -0.04 2.40 2.42 1x93A15 GLN 42 HG3 0.04 0.06 0.03 -0.04 2.39 2.48 1x93A15 GLN 42 HE21 0.01 0.08 -0.01 -0.04 6.97 7.01 1x93A15 GLN 42 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 1x93A15 TYR 43 H 0.29 0.54 -0.14 -0.55 8.29 8.43 1x93A15 TYR 43 HA -0.01 0.05 0.52 -0.75 4.56 4.36 1x93A15 TYR 43 HB2 0.08 0.03 -0.00 -0.04 3.06 3.13 1x93A15 TYR 43 HB3 0.02 0.09 0.07 -0.04 2.98 3.11 1x93A15 TYR 43 HD2 -0.03 -0.03 -0.17 -0.04 7.15 6.88 1x93A15 TYR 43 HE2 -0.08 0.01 -0.04 -0.04 6.85 6.71 1x93A15 GLN 44 H 0.18 0.64 0.06 -0.55 8.47 8.81 1x93A15 GLN 44 HA 0.11 -0.03 0.32 -0.75 4.36 4.01 1x93A15 GLN 44 HB2 0.06 0.13 0.14 -0.04 2.15 2.43 1x93A15 GLN 44 HB3 0.03 0.01 0.00 -0.04 2.02 2.01 1x93A15 GLN 44 HG2 0.01 0.00 -0.00 -0.04 2.40 2.37 1x93A15 GLN 44 HG3 0.03 -0.02 0.03 -0.04 2.39 2.39 1x93A15 GLN 44 HE21 0.10 -0.02 -0.08 -0.04 6.97 6.94 1x93A15 GLN 44 HE22 -0.12 -0.01 -0.08 -0.04 7.69 7.45 1x93A15 LYS 45 H 0.04 0.67 -0.06 -0.55 8.42 8.52 1x93A15 LYS 45 HA -0.03 0.05 0.55 -0.75 4.32 4.13 1x93A15 LYS 45 HB2 0.03 0.15 0.14 -0.04 1.87 2.15 1x93A15 LYS 45 HB3 -0.02 0.02 -0.02 -0.04 1.79 1.73 1x93A15 LYS 45 HG2 0.01 0.00 0.00 -0.04 1.46 1.43 1x93A15 LYS 45 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 1x93A15 LYS 45 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 1x93A15 LYS 45 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1x93A15 LYS 45 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 1x93A15 LYS 45 HE3 0.02 -0.07 -0.07 -0.04 2.99 2.83 1x93A15 LEU 46 H -0.06 0.32 -0.29 -0.55 8.37 7.80 1x93A15 LEU 46 HA -0.29 0.09 0.63 -0.75 4.35 4.03 1x93A15 LEU 46 HB2 -0.15 0.19 0.22 -0.04 1.64 1.86 1x93A15 LEU 46 HB3 -0.26 -0.07 0.05 -0.04 1.64 1.32 1x93A15 LEU 46 HG -0.19 0.02 -0.01 -0.04 1.64 1.41 1x93A15 LEU 46 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1x93A15 LEU 46 HD23 -0.21 -0.02 -0.07 -0.04 0.89 0.56 1x93A15 GLU 47 H -0.08 0.68 0.07 -0.55 8.60 8.72 1x93A15 GLU 47 HA -0.10 -0.09 0.48 -0.75 4.29 3.82 1x93A15 GLU 47 HB2 0.13 0.03 0.05 -0.04 2.09 2.26 1x93A15 GLU 47 HB3 0.04 0.10 0.13 -0.04 1.99 2.22 1x93A15 GLU 47 HG2 0.00 0.03 -0.08 -0.04 2.34 2.24 1x93A15 GLU 47 HG3 0.04 -0.09 0.05 -0.04 2.34 2.29 1x93A15 LYS 48 H -0.08 0.62 -0.18 -0.55 8.42 8.22 1x93A15 LYS 48 HA -0.06 0.01 0.40 -0.75 4.32 3.91 1x93A15 LYS 48 HB2 -0.04 0.04 0.14 -0.04 1.87 1.96 1x93A15 LYS 48 HB3 -0.08 0.14 0.17 -0.04 1.79 1.98 1x93A15 LYS 48 HG2 -0.06 0.02 -0.13 -0.04 1.46 1.25 1x93A15 LYS 48 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.39 1x93A15 LYS 48 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.59 1x93A15 LYS 48 HD3 -0.04 0.01 0.01 -0.04 1.68 1.63 1x93A15 LYS 48 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1x93A15 LYS 48 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.91 1x93A15 MET 49 H -0.26 0.29 -0.30 -0.55 8.47 7.65 1x93A15 MET 49 HA -0.20 0.09 0.57 -0.75 4.52 4.22 1x93A15 MET 49 HB2 -0.71 0.12 0.19 -0.04 2.15 1.71 1x93A15 MET 49 HB3 -0.80 -0.03 0.01 -0.04 2.03 1.17 1x93A15 MET 49 HG2 -0.18 -0.02 0.03 -0.04 2.63 2.42 1x93A15 MET 49 HG3 -0.26 0.18 0.10 -0.04 2.56 2.55 1x93A15 MET 49 HE3 -0.78 -0.01 -0.01 -0.04 2.10 1.26 1x93A15 ALA 50 H -0.46 0.58 -0.05 -0.55 8.40 7.93 1x93A15 ALA 50 HA -0.14 0.07 0.27 -0.75 4.34 3.78 1x93A15 ALA 50 HB3 -0.14 -0.05 0.09 -0.04 1.41 1.27 1x93A15 ASN 51 H -0.10 0.68 -0.17 -0.55 8.53 8.39 1x93A15 ASN 51 HA -0.02 -0.10 0.48 -0.75 4.76 4.37 1x93A15 ASN 51 HB2 -0.04 0.02 0.13 -0.04 2.88 2.95 1x93A15 ASN 51 HB3 -0.05 0.22 0.10 -0.04 2.79 3.02 1x93A15 ASN 51 HD21 -0.02 0.08 -0.17 -0.04 7.03 6.87 1x93A15 ASN 51 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.63 1x93A15 GLU 52 H -0.05 0.42 -0.47 -0.55 8.60 7.96 1x93A15 GLU 52 HA 0.00 0.09 0.53 -0.75 4.29 4.16 1x93A15 GLU 52 HB2 0.01 0.12 0.10 -0.04 2.09 2.27 1x93A15 GLU 52 HB3 0.01 -0.04 0.16 -0.04 1.99 2.08 1x93A15 GLU 52 HG2 -0.05 0.19 0.14 -0.04 2.34 2.58 1x93A15 GLU 52 HG3 -0.02 -0.04 0.07 -0.04 2.34 2.30 1x93A15 GLU 53 H 0.03 0.24 -0.35 -0.55 8.60 7.97 1x93A15 GLU 53 HA 0.05 0.16 0.67 -0.75 4.29 4.41 1x93A15 GLU 53 HB2 0.22 0.02 -0.10 -0.04 2.09 2.18 1x93A15 GLU 53 HB3 0.18 -0.07 -0.01 -0.04 1.99 2.04 1x93A15 GLU 53 HG2 0.04 -0.06 -0.01 -0.04 2.34 2.27 1x93A15 GLU 53 HG3 0.04 0.01 0.11 -0.04 2.34 2.46 1x93A15 GLU 54 H 0.02 0.09 -0.06 -0.55 8.60 8.11 1x93A15 GLU 54 HA 0.01 0.07 0.29 -0.75 4.29 3.91 1x93A15 GLU 54 HB2 0.01 -0.00 -0.31 -0.04 2.09 1.75 1x93A15 GLU 54 HB3 0.01 0.06 0.27 -0.04 1.99 2.30 1x93A15 GLU 54 HG2 0.01 -0.02 0.07 -0.04 2.34 2.35 1x93A15 GLU 54 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 1x93A15 GLU 55 H 0.01 0.28 -0.08 -0.55 8.60 8.27 1x93A15 GLU 55 HA -0.00 -0.14 0.14 -0.75 4.29 3.53 1x93A15 GLU 55 HB2 0.01 0.14 0.04 -0.04 2.09 2.23 1x93A15 GLU 55 HB3 0.01 -0.08 0.05 -0.04 1.99 1.93 1x93A15 GLU 55 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.29 1x93A15 GLU 55 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.24 1x93A15 SER 56 H 0.04 0.12 -0.12 -0.55 8.46 7.95 1x93A15 SER 56 HA 0.02 0.23 0.76 -0.75 4.49 4.74 1x93A15 SER 56 HB2 0.03 0.22 -0.24 -0.04 3.95 3.92 1x93A15 SER 56 HB3 0.07 -0.01 0.01 -0.04 3.93 3.95 1x93A15 VAL 57 H -0.00 0.26 -0.16 -0.55 8.24 7.79 1x93A15 VAL 57 HA -0.04 0.07 0.17 -0.75 4.13 3.58 1x93A15 VAL 57 HB -0.14 0.04 0.03 -0.04 2.12 2.02 1x93A15 VAL 57 HG13 -0.32 0.03 -0.14 -0.04 0.97 0.49 1x93A15 VAL 57 HG23 0.00 0.03 0.01 -0.04 0.95 0.95 1x93A15 GLY 58 H -0.05 0.14 -0.18 -0.55 8.43 7.79 1x93A15 GLY 58 HA2 -0.13 0.07 0.35 -0.51 4.01 3.79 1x93A15 GLY 58 HA3 -0.06 0.10 0.29 -0.51 4.01 3.83 1x93A15 SER 59 H -0.01 0.21 -0.18 -0.55 8.46 7.93 1x93A15 SER 59 HA -0.02 0.08 0.58 -0.75 4.49 4.38 1x93A15 SER 59 HB2 0.00 0.14 0.13 -0.04 3.95 4.18 1x93A15 SER 59 HB3 -0.03 0.02 0.03 -0.04 3.93 3.91 1x93A15 TYR 60 H 0.09 0.48 -0.09 -0.55 8.29 8.22 1x93A15 TYR 60 HA -0.02 0.06 0.39 -0.75 4.56 4.23 1x93A15 TYR 60 HB2 -0.07 -0.02 -0.06 -0.04 3.06 2.87 1x93A15 TYR 60 HB3 -0.11 0.04 0.04 -0.04 2.98 2.91 1x93A15 TYR 60 HD2 -0.09 -0.03 -0.12 -0.04 7.15 6.86 1x93A15 TYR 60 HE2 -0.13 0.05 -0.11 -0.04 6.85 6.61 1x93A15 ILE 61 H 0.03 0.62 -0.12 -0.55 8.25 8.23 1x93A15 ILE 61 HA 0.08 0.01 0.39 -0.75 4.18 3.90 1x93A15 ILE 61 HB -0.09 0.17 0.17 -0.04 1.89 2.09 1x93A15 ILE 61 HG12 -0.32 -0.03 0.02 -0.04 1.49 1.12 1x93A15 ILE 61 HG13 -0.20 0.01 0.05 -0.04 1.21 1.02 1x93A15 ILE 61 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1x93A15 ILE 61 HD13 -0.45 -0.03 -0.12 -0.04 0.88 0.24 1x93A15 LYS 62 H -0.00 0.33 -0.17 -0.55 8.42 8.02 1x93A15 LYS 62 HA 0.02 0.02 0.33 -0.75 4.32 3.94 1x93A15 LYS 62 HB2 -0.01 0.06 0.19 -0.04 1.87 2.07 1x93A15 LYS 62 HB3 -0.01 0.09 0.21 -0.04 1.79 2.03 1x93A15 LYS 62 HG2 -0.01 -0.02 -0.08 -0.04 1.46 1.31 1x93A15 LYS 62 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.47 1x93A15 LYS 62 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1x93A15 LYS 62 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1x93A15 LYS 62 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1x93A15 LYS 62 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1x93A15 ARG 63 H -0.02 0.68 -0.08 -0.55 8.46 8.50 1x93A15 ARG 63 HA -0.03 -0.01 0.38 -0.75 4.34 3.93 1x93A15 ARG 63 HB2 -0.10 0.02 0.10 -0.04 1.90 1.89 1x93A15 ARG 63 HB3 -0.20 0.05 0.12 -0.04 1.80 1.72 1x93A15 ARG 63 HG2 -0.16 0.00 -0.07 -0.04 1.67 1.41 1x93A15 ARG 63 HG3 -0.07 -0.05 0.08 -0.04 1.67 1.59 1x93A15 ARG 63 HD2 -0.11 0.00 -0.02 -0.04 3.22 3.05 1x93A15 ARG 63 HD3 -0.10 -0.01 -0.01 -0.04 3.22 3.07 1x93A15 TYR 64 H 0.15 0.62 -0.22 -0.55 8.29 8.30 1x93A15 TYR 64 HA 0.00 0.03 0.44 -0.75 4.56 4.28 1x93A15 TYR 64 HB2 0.14 0.16 0.13 -0.04 3.06 3.45 1x93A15 TYR 64 HB3 0.07 0.06 0.12 -0.04 2.98 3.18 1x93A15 TYR 64 HD2 0.08 -0.00 -0.01 -0.04 7.15 7.18 1x93A15 TYR 64 HE2 0.06 -0.01 -0.02 -0.04 6.85 6.84 1x93A15 ILE 65 H 0.09 0.45 -0.10 -0.55 8.25 8.14 1x93A15 ILE 65 HA -0.05 0.02 0.53 -0.75 4.18 3.94 1x93A15 ILE 65 HB 0.02 0.21 0.23 -0.04 1.89 2.31 1x93A15 ILE 65 HG12 0.04 -0.04 0.04 -0.04 1.49 1.49 1x93A15 ILE 65 HG13 0.08 0.02 0.07 -0.04 1.21 1.34 1x93A15 ILE 65 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.82 1x93A15 ILE 65 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.83 1x93A15 LEU 66 H -0.00 0.47 -0.13 -0.55 8.37 8.16 1x93A15 LEU 66 HA -0.02 0.01 0.35 -0.75 4.35 3.94 1x93A15 LEU 66 HB2 -0.02 0.07 0.18 -0.04 1.64 1.83 1x93A15 LEU 66 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.58 1x93A15 LEU 66 HG -0.01 -0.02 0.01 -0.04 1.64 1.57 1x93A15 LEU 66 HD13 -0.01 0.04 -0.03 -0.04 0.93 0.89 1x93A15 LEU 66 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.69 1x93A15 LYS 67 H -0.03 0.56 -0.14 -0.55 8.42 8.26 1x93A15 LYS 67 HA -0.03 0.01 0.42 -0.75 4.32 3.96 1x93A15 LYS 67 HB2 0.01 0.08 0.15 -0.04 1.87 2.06 1x93A15 LYS 67 HB3 -0.06 0.10 0.18 -0.04 1.79 1.97 1x93A15 LYS 67 HG2 -0.03 0.01 -0.12 -0.04 1.46 1.28 1x93A15 LYS 67 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.43 1x93A15 LYS 67 HD2 0.09 -0.02 -0.02 -0.04 1.69 1.70 1x93A15 LYS 67 HD3 0.19 -0.01 -0.01 -0.04 1.68 1.81 1x93A15 LYS 67 HE2 0.14 -0.03 -0.02 -0.04 2.99 3.04 1x93A15 LYS 67 HE3 0.07 0.01 -0.03 -0.04 2.99 2.99 1x93A15 ALA 68 H -0.13 0.43 -0.26 -0.55 8.40 7.90 1x93A15 ALA 68 HA -0.09 0.06 0.50 -0.75 4.34 4.05 1x93A15 ALA 68 HB3 -0.15 0.02 0.11 -0.04 1.41 1.36 1x93A15 LEU 69 H -0.05 0.46 -0.17 -0.55 8.37 8.07 1x93A15 LEU 69 HA -0.03 -0.04 0.27 -0.75 4.35 3.80 1x93A15 LEU 69 HB2 -0.02 0.14 0.11 -0.04 1.64 1.83 1x93A15 LEU 69 HB3 -0.02 0.07 0.07 -0.04 1.64 1.71 1x93A15 LEU 69 HG -0.01 -0.03 0.07 -0.04 1.64 1.63 1x93A15 LEU 69 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 1x93A15 LEU 69 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1x93A15 ARG 70 H -0.03 0.37 -0.38 -0.55 8.46 7.87 1x93A15 ARG 70 HA -0.02 -0.00 0.45 -0.75 4.34 4.02 1x93A15 ARG 70 HB2 -0.02 0.20 0.03 -0.04 1.90 2.07 1x93A15 ARG 70 HB3 -0.02 -0.07 0.06 -0.04 1.80 1.73 1x93A15 ARG 70 HG2 -0.02 -0.07 0.05 -0.04 1.67 1.59 1x93A15 ARG 70 HG3 -0.02 0.21 0.07 -0.04 1.67 1.89 1x93A15 ARG 70 HD2 -0.02 0.06 0.05 -0.04 3.22 3.26 1x93A15 ARG 70 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 1x93A15 LYS 71 H -0.03 0.48 -0.47 -0.55 8.42 7.85 1x93A15 LYS 71 HA -0.02 0.07 0.56 -0.75 4.32 4.18 1x93A15 LYS 71 HB2 -0.01 -0.08 0.12 -0.04 1.87 1.85 1x93A15 LYS 71 HB3 -0.01 0.09 -0.13 -0.04 1.79 1.69 1x93A15 LYS 71 HG2 -0.02 0.03 -0.14 -0.04 1.46 1.28 1x93A15 LYS 71 HG3 -0.03 0.04 0.02 -0.04 1.46 1.45 1x93A15 LYS 71 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 1x93A15 LYS 71 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 1x93A15 LYS 71 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1x93A15 LYS 71 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1x93A15 ILE 72 H -0.02 0.23 -0.00 -0.55 8.25 7.91 1x93A15 ILE 72 HA -0.03 0.05 0.36 -0.75 4.18 3.81 1x93A15 ILE 72 HB -0.01 -0.03 0.06 -0.04 1.89 1.87 1x93A15 ILE 72 HG12 -0.02 0.01 0.01 -0.04 1.49 1.45 1x93A15 ILE 72 HG13 -0.02 0.15 0.12 -0.04 1.21 1.42 1x93A15 ILE 72 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1x93A15 ILE 72 HD13 -0.01 -0.02 0.03 -0.04 0.88 0.84 1x93A15 GLU 73 H -0.01 0.17 -0.33 -0.55 8.60 7.88 1x93A15 GLU 73 HA -0.01 0.18 0.35 -0.75 4.29 4.06 1x93A15 GLU 73 HB2 -0.01 0.08 -0.21 -0.04 2.09 1.91 1x93A15 GLU 73 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.88 1x93A15 GLU 73 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 1x93A15 GLU 73 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39