============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 14 1.000 7.033 -7.653 -5.317 -99.200 -91.000 PHE 27 1.000 -10.164 -7.406 -8.528 -99.200 -91.000 PHE 28 1.000 -4.074 -4.798 -1.661 -99.200 -91.000 TYR 31 0.840 -9.562 -6.572 -2.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k8bA6 GLU 39 H 0.01 0.09 0.10 -0.55 8.60 8.26 1k8bA6 GLU 39 HA 0.02 0.02 0.15 -0.75 4.29 3.72 1k8bA6 GLU 39 HB2 0.02 0.01 -0.01 -0.04 2.09 2.07 1k8bA6 GLU 39 HB3 0.03 -0.28 0.11 -0.04 1.99 1.80 1k8bA6 GLU 39 HG2 0.03 0.15 0.09 -0.04 2.34 2.56 1k8bA6 GLU 39 HG3 0.02 0.01 0.09 -0.04 2.34 2.42 1k8bA6 ILE 40 H 0.02 0.19 0.12 -0.55 8.25 8.03 1k8bA6 ILE 40 HA 0.02 0.23 0.96 -0.75 4.18 4.64 1k8bA6 ILE 40 HB 0.02 0.02 0.08 -0.04 1.89 1.96 1k8bA6 ILE 40 HG12 0.03 0.04 -0.09 -0.04 1.49 1.44 1k8bA6 ILE 40 HG13 0.03 -0.18 -0.29 -0.04 1.21 0.72 1k8bA6 ILE 40 HG23 0.02 0.01 -0.18 -0.04 0.93 0.74 1k8bA6 ILE 40 HD13 0.02 0.02 -0.03 -0.04 0.88 0.85 1k8bA6 LEU 41 H 0.02 0.43 0.25 -0.55 8.37 8.52 1k8bA6 LEU 41 HA 0.01 0.17 0.94 -0.75 4.35 4.72 1k8bA6 LEU 41 HB2 0.01 0.04 0.03 -0.04 1.64 1.67 1k8bA6 LEU 41 HB3 0.01 -0.02 -0.06 -0.04 1.64 1.53 1k8bA6 LEU 41 HG 0.01 0.05 -0.07 -0.04 1.64 1.59 1k8bA6 LEU 41 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1k8bA6 LEU 41 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 1k8bA6 ILE 42 H 0.01 0.22 0.14 -0.55 8.25 8.06 1k8bA6 ILE 42 HA 0.01 0.21 1.03 -0.75 4.18 4.67 1k8bA6 ILE 42 HB 0.00 0.01 -0.02 -0.04 1.89 1.85 1k8bA6 ILE 42 HG12 0.01 0.03 -0.19 -0.04 1.49 1.30 1k8bA6 ILE 42 HG13 0.01 -0.17 -0.55 -0.04 1.21 0.46 1k8bA6 ILE 42 HG23 0.00 0.01 -0.32 -0.04 0.93 0.58 1k8bA6 ILE 42 HD13 0.01 0.02 -0.08 -0.04 0.88 0.78 1k8bA6 GLU 43 H 0.00 0.57 0.19 -0.55 8.60 8.82 1k8bA6 GLU 43 HA 0.00 0.15 0.84 -0.75 4.29 4.53 1k8bA6 GLU 43 HB2 0.00 0.02 0.03 -0.04 2.09 2.10 1k8bA6 GLU 43 HB3 0.00 -0.02 -0.06 -0.04 1.99 1.87 1k8bA6 GLU 43 HG2 0.00 0.00 0.06 -0.04 2.34 2.36 1k8bA6 GLU 43 HG3 0.00 0.03 -0.16 -0.04 2.34 2.17 1k8bA6 GLY 44 H 0.00 0.16 0.09 -0.55 8.43 8.14 1k8bA6 GLY 44 HA2 -0.00 0.05 0.39 -0.51 4.01 3.94 1k8bA6 GLY 44 HA3 -0.00 -0.00 0.45 -0.51 4.01 3.94 1k8bA6 ASN 45 H -0.00 0.06 0.48 -0.55 8.53 8.52 1k8bA6 ASN 45 HA -0.00 0.35 0.65 -0.75 4.76 5.01 1k8bA6 ASN 45 HB2 -0.00 -0.13 0.14 -0.04 2.88 2.84 1k8bA6 ASN 45 HB3 -0.00 0.05 -0.11 -0.04 2.79 2.68 1k8bA6 ASN 45 HD21 -0.01 -0.06 -0.38 -0.04 7.03 6.55 1k8bA6 ASN 45 HD22 -0.01 -0.01 -0.09 -0.04 7.74 7.59 1k8bA6 ARG 46 H -0.00 0.28 0.36 -0.55 8.46 8.54 1k8bA6 ARG 46 HA -0.00 0.08 1.03 -0.75 4.34 4.69 1k8bA6 ARG 46 HB2 -0.00 0.02 -0.05 -0.04 1.90 1.83 1k8bA6 ARG 46 HB3 -0.00 0.01 -0.01 -0.04 1.80 1.75 1k8bA6 ARG 46 HG2 -0.00 -0.05 0.18 -0.04 1.67 1.75 1k8bA6 ARG 46 HG3 -0.00 -0.00 0.07 -0.04 1.67 1.70 1k8bA6 ARG 46 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.09 1k8bA6 ARG 46 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.13 1k8bA6 THR 47 H 0.00 0.39 0.35 -0.55 8.28 8.48 1k8bA6 THR 47 HA 0.01 0.29 1.24 -0.75 4.39 5.18 1k8bA6 THR 47 HB 0.01 0.12 0.19 -0.04 4.32 4.61 1k8bA6 THR 47 HG23 0.02 -0.05 -0.28 -0.04 1.22 0.86 1k8bA6 ILE 48 H 0.01 0.44 0.35 -0.55 8.25 8.51 1k8bA6 ILE 48 HA 0.02 0.07 0.95 -0.75 4.18 4.47 1k8bA6 ILE 48 HB 0.01 0.00 -0.10 -0.04 1.89 1.75 1k8bA6 ILE 48 HG12 0.00 0.03 0.02 -0.04 1.49 1.51 1k8bA6 ILE 48 HG13 0.01 -0.02 0.27 -0.04 1.21 1.43 1k8bA6 ILE 48 HG23 0.00 0.00 -0.19 -0.04 0.93 0.70 1k8bA6 ILE 48 HD13 0.00 -0.00 -0.11 -0.04 0.88 0.73 1k8bA6 ILE 49 H 0.04 0.38 0.33 -0.55 8.25 8.45 1k8bA6 ILE 49 HA 0.03 0.48 1.25 -0.75 4.18 5.19 1k8bA6 ILE 49 HB 0.08 0.17 0.28 -0.04 1.89 2.39 1k8bA6 ILE 49 HG12 0.04 0.00 -0.11 -0.04 1.49 1.38 1k8bA6 ILE 49 HG13 0.05 -0.08 -0.15 -0.04 1.21 0.99 1k8bA6 ILE 49 HG23 0.04 -0.04 -0.17 -0.04 0.93 0.72 1k8bA6 ILE 49 HD13 0.08 0.00 -0.06 -0.04 0.88 0.86 1k8bA6 ARG 50 H 0.03 0.66 0.26 -0.55 8.46 8.85 1k8bA6 ARG 50 HA 0.04 0.10 0.72 -0.75 4.34 4.45 1k8bA6 ARG 50 HB2 0.03 0.02 0.28 -0.04 1.90 2.19 1k8bA6 ARG 50 HB3 0.04 0.01 0.21 -0.04 1.80 2.02 1k8bA6 ARG 50 HG2 0.02 -0.03 -0.07 -0.04 1.67 1.54 1k8bA6 ARG 50 HG3 0.02 0.04 0.05 -0.04 1.67 1.75 1k8bA6 ARG 50 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 1k8bA6 ARG 50 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1k8bA6 ASN 51 H 0.06 0.43 -0.46 -0.55 8.53 8.02 1k8bA6 ASN 51 HA 0.04 0.21 0.73 -0.75 4.76 4.98 1k8bA6 ASN 51 HB2 0.02 0.06 0.01 -0.04 2.88 2.92 1k8bA6 ASN 51 HB3 0.02 0.01 0.10 -0.04 2.79 2.88 1k8bA6 ASN 51 HD21 -0.02 0.06 0.03 -0.04 7.03 7.06 1k8bA6 ASN 51 HD22 -0.06 0.02 0.05 -0.04 7.74 7.70 1k8bA6 PHE 52 H 0.17 0.18 -0.61 -0.55 8.34 7.53 1k8bA6 PHE 52 HA -0.00 0.01 0.31 -0.75 4.62 4.18 1k8bA6 PHE 52 HB2 0.00 0.12 0.25 -0.04 3.15 3.48 1k8bA6 PHE 52 HB3 -0.01 -0.08 0.06 -0.04 3.06 3.00 1k8bA6 PHE 52 HD2 0.00 -0.09 0.08 -0.04 7.28 7.24 1k8bA6 PHE 52 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 1k8bA6 PHE 52 HZ 0.00 0.02 -0.01 -0.04 7.32 7.29 1k8bA6 ARG 53 H 0.04 0.14 -0.26 -0.55 8.46 7.83 1k8bA6 ARG 53 HA -0.21 0.08 0.36 -0.75 4.34 3.81 1k8bA6 ARG 53 HB2 -0.03 -0.01 0.13 -0.04 1.90 1.95 1k8bA6 ARG 53 HB3 -0.07 0.05 0.07 -0.04 1.80 1.81 1k8bA6 ARG 53 HG2 -0.06 0.04 0.03 -0.04 1.67 1.64 1k8bA6 ARG 53 HG3 -0.11 0.02 0.06 -0.04 1.67 1.59 1k8bA6 ARG 53 HD2 -0.02 -0.04 0.07 -0.04 3.22 3.19 1k8bA6 ARG 53 HD3 -0.03 0.04 0.04 -0.04 3.22 3.23 1k8bA6 GLU 54 H -0.06 0.13 -0.01 -0.55 8.60 8.12 1k8bA6 GLU 54 HA -0.08 0.05 0.37 -0.75 4.29 3.88 1k8bA6 GLU 54 HB2 -0.11 0.00 0.15 -0.04 2.09 2.09 1k8bA6 GLU 54 HB3 -0.21 0.03 -0.06 -0.04 1.99 1.71 1k8bA6 GLU 54 HG2 -0.14 0.04 0.00 -0.04 2.34 2.20 1k8bA6 GLU 54 HG3 -0.09 0.00 0.06 -0.04 2.34 2.27 1k8bA6 LEU 55 H -0.01 0.47 -0.29 -0.55 8.37 7.99 1k8bA6 LEU 55 HA 0.01 -0.04 0.28 -0.75 4.35 3.86 1k8bA6 LEU 55 HB2 0.12 -0.00 -0.15 -0.04 1.64 1.56 1k8bA6 LEU 55 HB3 0.38 0.18 0.02 -0.04 1.64 2.18 1k8bA6 LEU 55 HG 0.20 -0.02 -0.25 -0.04 1.64 1.53 1k8bA6 LEU 55 HD13 0.20 -0.02 -0.07 -0.04 0.93 1.00 1k8bA6 LEU 55 HD23 0.07 -0.03 -0.46 -0.04 0.89 0.43 1k8bA6 ALA 56 H 0.01 0.97 -0.06 -0.55 8.40 8.77 1k8bA6 ALA 56 HA 0.12 -0.08 0.37 -0.75 4.34 4.00 1k8bA6 ALA 56 HB3 -0.37 0.03 0.14 -0.04 1.41 1.16 1k8bA6 LYS 57 H -0.06 0.42 -0.10 -0.55 8.42 8.12 1k8bA6 LYS 57 HA -0.03 0.00 0.38 -0.75 4.32 3.91 1k8bA6 LYS 57 HB2 -0.06 -0.01 0.15 -0.04 1.87 1.91 1k8bA6 LYS 57 HB3 -0.05 0.07 0.09 -0.04 1.79 1.86 1k8bA6 LYS 57 HG2 -0.03 -0.02 0.04 -0.04 1.46 1.41 1k8bA6 LYS 57 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 1k8bA6 LYS 57 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1k8bA6 LYS 57 HD3 -0.03 0.01 -0.10 -0.04 1.68 1.52 1k8bA6 LYS 57 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 1k8bA6 LYS 57 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1k8bA6 ALA 58 H -0.02 0.59 -0.20 -0.55 8.40 8.22 1k8bA6 ALA 58 HA 0.00 0.03 0.19 -0.75 4.34 3.80 1k8bA6 ALA 58 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 1k8bA6 VAL 59 H 0.07 0.82 -0.06 -0.55 8.24 8.52 1k8bA6 VAL 59 HA 0.07 -0.74 0.54 -0.75 4.13 3.25 1k8bA6 VAL 59 HB 0.08 -0.14 0.12 -0.04 2.12 2.14 1k8bA6 VAL 59 HG13 0.16 0.06 0.09 -0.04 0.97 1.23 1k8bA6 VAL 59 HG23 0.06 0.01 -0.08 -0.04 0.95 0.90 1k8bA6 ASN 60 H 0.02 0.50 -0.13 -0.55 8.53 8.38 1k8bA6 ASN 60 HA 0.01 -0.02 0.38 -0.75 4.76 4.37 1k8bA6 ASN 60 HB2 -0.00 0.01 0.17 -0.04 2.88 3.02 1k8bA6 ASN 60 HB3 -0.00 0.09 0.05 -0.04 2.79 2.89 1k8bA6 ASN 60 HD21 0.00 -0.03 0.07 -0.04 7.03 7.03 1k8bA6 ASN 60 HD22 -0.00 -0.02 0.05 -0.04 7.74 7.73 1k8bA6 ARG 61 H 0.01 0.36 -0.58 -0.55 8.46 7.70 1k8bA6 ARG 61 HA -0.02 0.13 0.85 -0.75 4.34 4.54 1k8bA6 ARG 61 HB2 -0.00 0.02 0.04 -0.04 1.90 1.92 1k8bA6 ARG 61 HB3 -0.02 -0.06 0.18 -0.04 1.80 1.86 1k8bA6 ARG 61 HG2 -0.01 0.04 -0.14 -0.04 1.67 1.51 1k8bA6 ARG 61 HG3 -0.01 0.02 -0.09 -0.04 1.67 1.55 1k8bA6 ARG 61 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1k8bA6 ARG 61 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1k8bA6 ASP 62 H 0.02 0.74 -0.21 -0.55 8.40 8.39 1k8bA6 ASP 62 HA 0.04 -0.06 0.40 -0.75 4.63 4.26 1k8bA6 ASP 62 HB2 -0.01 0.18 0.54 -0.04 2.71 3.39 1k8bA6 ASP 62 HB3 0.06 -0.19 0.14 -0.04 2.70 2.67 1k8bA6 GLU 63 H 0.07 0.23 0.15 -0.55 8.60 8.50 1k8bA6 GLU 63 HA 0.14 0.07 0.08 -0.75 4.29 3.83 1k8bA6 GLU 63 HB2 0.13 -0.03 -0.09 -0.04 2.09 2.06 1k8bA6 GLU 63 HB3 0.11 0.10 0.07 -0.04 1.99 2.23 1k8bA6 GLU 63 HG2 0.07 0.04 0.14 -0.04 2.34 2.55 1k8bA6 GLU 63 HG3 0.07 0.01 -0.09 -0.04 2.34 2.29 1k8bA6 GLU 64 H 0.09 0.11 -0.19 -0.55 8.60 8.06 1k8bA6 GLU 64 HA 0.06 0.00 0.26 -0.75 4.29 3.86 1k8bA6 GLU 64 HB2 0.07 -0.00 0.06 -0.04 2.09 2.18 1k8bA6 GLU 64 HB3 0.12 0.06 -0.03 -0.04 1.99 2.10 1k8bA6 GLU 64 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.32 1k8bA6 GLU 64 HG3 0.04 0.00 0.01 -0.04 2.34 2.35 1k8bA6 PHE 65 H 0.24 0.07 -0.54 -0.55 8.34 7.56 1k8bA6 PHE 65 HA 0.04 0.00 0.32 -0.75 4.62 4.22 1k8bA6 PHE 65 HB2 0.03 -0.06 0.16 -0.04 3.15 3.24 1k8bA6 PHE 65 HB3 -0.00 0.12 0.04 -0.04 3.06 3.18 1k8bA6 PHE 65 HD2 0.08 -0.02 -0.03 -0.04 7.28 7.28 1k8bA6 PHE 65 HE2 0.14 -0.01 -0.01 -0.04 7.38 7.47 1k8bA6 PHE 65 HZ 0.07 0.00 -0.01 -0.04 7.32 7.35 1k8bA6 PHE 66 H 0.18 0.36 -0.20 -0.55 8.34 8.13 1k8bA6 PHE 66 HA -0.36 0.03 0.35 -0.75 4.62 3.90 1k8bA6 PHE 66 HB2 -0.14 0.03 0.03 -0.04 3.15 3.03 1k8bA6 PHE 66 HB3 -0.03 0.02 0.13 -0.04 3.06 3.14 1k8bA6 PHE 66 HD2 -0.18 -0.00 -0.07 -0.04 7.28 6.98 1k8bA6 PHE 66 HE2 0.07 0.01 -0.12 -0.04 7.38 7.29 1k8bA6 PHE 66 HZ 0.05 0.03 -0.12 -0.04 7.32 7.24 1k8bA6 ALA 67 H 0.01 0.34 -0.04 -0.55 8.40 8.16 1k8bA6 ALA 67 HA -0.51 -0.06 0.30 -0.75 4.34 3.31 1k8bA6 ALA 67 HB3 -0.04 0.00 0.00 -0.04 1.41 1.34 1k8bA6 LYS 68 H -0.18 0.41 -0.52 -0.55 8.42 7.56 1k8bA6 LYS 68 HA -0.15 -0.07 0.30 -0.75 4.32 3.65 1k8bA6 LYS 68 HB2 -0.16 0.04 0.12 -0.04 1.87 1.83 1k8bA6 LYS 68 HB3 -0.28 0.19 0.13 -0.04 1.79 1.79 1k8bA6 LYS 68 HG2 -0.24 0.01 -0.02 -0.04 1.46 1.16 1k8bA6 LYS 68 HG3 -0.14 -0.08 0.07 -0.04 1.46 1.27 1k8bA6 LYS 68 HD2 -0.10 0.01 -0.02 -0.04 1.69 1.54 1k8bA6 LYS 68 HD3 -0.10 -0.00 -0.00 -0.04 1.68 1.53 1k8bA6 LYS 68 HE2 -0.07 -0.02 0.04 -0.04 2.99 2.90 1k8bA6 LYS 68 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 1k8bA6 TYR 69 H -0.18 0.59 -0.07 -0.55 8.29 8.08 1k8bA6 TYR 69 HA -0.22 -0.04 0.36 -0.75 4.56 3.91 1k8bA6 TYR 69 HB2 -0.86 0.29 0.21 -0.04 3.06 2.67 1k8bA6 TYR 69 HB3 -0.06 -0.09 -0.06 -0.04 2.98 2.73 1k8bA6 TYR 69 HD2 -0.08 0.07 0.01 -0.04 7.15 7.11 1k8bA6 TYR 69 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.75 1k8bA6 LEU 70 H -0.60 0.41 -0.20 -0.55 8.37 7.44 1k8bA6 LEU 70 HA 0.00 -0.03 0.31 -0.75 4.35 3.87 1k8bA6 LEU 70 HB2 -0.16 0.39 0.16 -0.04 1.64 1.98 1k8bA6 LEU 70 HB3 -0.03 -0.15 -0.03 -0.04 1.64 1.39 1k8bA6 LEU 70 HG -0.14 -0.01 -0.06 -0.04 1.64 1.39 1k8bA6 LEU 70 HD13 0.13 0.02 -0.39 -0.04 0.93 0.64 1k8bA6 LEU 70 HD23 0.21 -0.01 -0.06 -0.04 0.89 0.99 1k8bA6 LEU 71 H -0.15 0.48 -0.26 -0.55 8.37 7.90 1k8bA6 LEU 71 HA -0.06 -0.11 0.29 -0.75 4.35 3.71 1k8bA6 LEU 71 HB2 -0.08 -0.16 -0.17 -0.04 1.64 1.19 1k8bA6 LEU 71 HB3 -0.11 0.32 0.20 -0.04 1.64 2.01 1k8bA6 LEU 71 HG -0.06 -0.12 -0.03 -0.04 1.64 1.38 1k8bA6 LEU 71 HD13 -0.09 0.02 -0.30 -0.04 0.93 0.52 1k8bA6 LEU 71 HD23 -0.05 0.09 -0.61 -0.04 0.89 0.27 1k8bA6 LYS 72 H -0.15 0.57 0.01 -0.55 8.42 8.30 1k8bA6 LYS 72 HA -0.13 -0.01 0.29 -0.75 4.32 3.71 1k8bA6 LYS 72 HB2 -0.28 0.06 0.20 -0.04 1.87 1.82 1k8bA6 LYS 72 HB3 -0.25 -0.04 -0.01 -0.04 1.79 1.44 1k8bA6 LYS 72 HG2 -0.23 0.05 -0.15 -0.04 1.46 1.09 1k8bA6 LYS 72 HG3 -0.47 -0.06 -0.08 -0.04 1.46 0.81 1k8bA6 LYS 72 HD2 -0.16 0.03 -0.01 -0.04 1.69 1.51 1k8bA6 LYS 72 HD3 -0.21 -0.04 -0.05 -0.04 1.68 1.35 1k8bA6 LYS 72 HE2 -0.22 0.03 -0.02 -0.04 2.99 2.73 1k8bA6 LYS 72 HE3 -0.15 -0.02 -0.02 -0.04 2.99 2.76 1k8bA6 GLU 73 H -0.08 0.82 -0.21 -0.55 8.60 8.58 1k8bA6 GLU 73 HA -0.04 0.02 0.45 -0.75 4.29 3.97 1k8bA6 GLU 73 HB2 0.02 -0.07 0.00 -0.04 2.09 2.00 1k8bA6 GLU 73 HB3 0.02 0.02 0.08 -0.04 1.99 2.06 1k8bA6 GLU 73 HG2 0.03 -0.07 -0.09 -0.04 2.34 2.17 1k8bA6 GLU 73 HG3 0.00 0.05 -0.03 -0.04 2.34 2.32 1k8bA6 THR 74 H -0.03 0.78 0.07 -0.55 8.28 8.55 1k8bA6 THR 74 HA -0.01 -0.03 0.43 -0.75 4.39 4.03 1k8bA6 THR 74 HB -0.03 -0.10 0.18 -0.04 4.32 4.32 1k8bA6 THR 74 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 1k8bA6 GLY 75 H -0.04 0.28 0.05 -0.55 8.43 8.17 1k8bA6 GLY 75 HA2 -0.04 0.07 0.27 -0.51 4.01 3.80 1k8bA6 GLY 75 HA3 -0.03 0.17 0.86 -0.51 4.01 4.50 1k8bA6 SER 76 H -0.02 0.09 -0.12 -0.55 8.46 7.86 1k8bA6 SER 76 HA -0.02 0.05 0.42 -0.75 4.49 4.19 1k8bA6 SER 76 HB2 -0.02 0.05 0.31 -0.04 3.95 4.25 1k8bA6 SER 76 HB3 -0.02 -0.02 0.15 -0.04 3.93 4.01 1k8bA6 ALA 77 H -0.03 0.49 0.29 -0.55 8.40 8.61 1k8bA6 ALA 77 HA -0.04 0.14 0.52 -0.75 4.34 4.20 1k8bA6 ALA 77 HB3 -0.02 -0.00 -0.10 -0.04 1.41 1.25 1k8bA6 GLY 78 H -0.05 0.24 0.19 -0.55 8.43 8.27 1k8bA6 GLY 78 HA2 -0.04 0.09 1.05 -0.51 4.01 4.60 1k8bA6 GLY 78 HA3 -0.08 0.07 0.32 -0.51 4.01 3.81 1k8bA6 ASN 79 H -0.03 0.43 0.19 -0.55 8.53 8.57 1k8bA6 ASN 79 HA -0.03 0.18 0.91 -0.75 4.76 5.07 1k8bA6 ASN 79 HB2 -0.02 0.00 -0.18 -0.04 2.88 2.64 1k8bA6 ASN 79 HB3 -0.01 -0.04 -0.06 -0.04 2.79 2.64 1k8bA6 ASN 79 HD21 -0.01 -0.04 -0.12 -0.04 7.03 6.82 1k8bA6 ASN 79 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.64 1k8bA6 LEU 80 H -0.01 0.23 0.18 -0.55 8.37 8.22 1k8bA6 LEU 80 HA 0.01 0.09 1.08 -0.75 4.35 4.77 1k8bA6 LEU 80 HB2 0.00 0.03 0.03 -0.04 1.64 1.67 1k8bA6 LEU 80 HB3 0.01 0.02 0.12 -0.04 1.64 1.74 1k8bA6 LEU 80 HG 0.02 0.11 -0.25 -0.04 1.64 1.48 1k8bA6 LEU 80 HD13 0.09 -0.02 -0.37 -0.04 0.93 0.59 1k8bA6 LEU 80 HD23 0.03 -0.04 -0.22 -0.04 0.89 0.62 1k8bA6 GLU 81 H -0.00 0.51 0.36 -0.55 8.60 8.92 1k8bA6 GLU 81 HA -0.03 0.19 0.92 -0.75 4.29 4.62 1k8bA6 GLU 81 HB2 -0.04 0.06 0.08 -0.04 2.09 2.16 1k8bA6 GLU 81 HB3 -0.06 0.00 -0.12 -0.04 1.99 1.77 1k8bA6 GLU 81 HG2 -0.02 0.08 -0.09 -0.04 2.34 2.26 1k8bA6 GLU 81 HG3 -0.02 -0.00 -0.19 -0.04 2.34 2.09 1k8bA6 GLY 82 H -0.05 0.20 0.10 -0.55 8.43 8.14 1k8bA6 GLY 82 HA2 -0.06 0.01 0.27 -0.51 4.01 3.73 1k8bA6 GLY 82 HA3 -0.07 0.07 0.41 -0.51 4.01 3.91 1k8bA6 GLY 83 H -0.20 0.52 0.53 -0.55 8.43 8.74 1k8bA6 GLY 83 HA2 -2.03 -0.01 0.35 -0.51 4.01 1.81 1k8bA6 GLY 83 HA3 -0.91 0.16 0.64 -0.51 4.01 3.39 1k8bA6 ARG 84 H -0.17 0.47 0.20 -0.55 8.46 8.40 1k8bA6 ARG 84 HA 0.01 -0.02 0.88 -0.75 4.34 4.46 1k8bA6 ARG 84 HB2 -0.06 -0.04 -0.03 -0.04 1.90 1.72 1k8bA6 ARG 84 HB3 -0.00 0.19 -0.10 -0.04 1.80 1.85 1k8bA6 ARG 84 HG2 -0.01 0.01 -0.14 -0.04 1.67 1.49 1k8bA6 ARG 84 HG3 -0.02 -0.01 -0.04 -0.04 1.67 1.56 1k8bA6 ARG 84 HD2 -0.07 0.04 -0.15 -0.04 3.22 3.01 1k8bA6 ARG 84 HD3 -0.18 -0.11 -0.39 -0.04 3.22 2.50 1k8bA6 LEU 85 H 0.09 0.21 0.29 -0.55 8.37 8.40 1k8bA6 LEU 85 HA 0.11 0.10 0.94 -0.75 4.35 4.74 1k8bA6 LEU 85 HB2 0.49 0.07 0.00 -0.04 1.64 2.16 1k8bA6 LEU 85 HB3 0.44 -0.01 0.01 -0.04 1.64 2.04 1k8bA6 LEU 85 HG 0.12 -0.14 0.15 -0.04 1.64 1.74 1k8bA6 LEU 85 HD13 0.22 0.01 -0.03 -0.04 0.93 1.09 1k8bA6 LEU 85 HD23 -0.17 0.03 -0.05 -0.04 0.89 0.66 1k8bA6 ILE 86 H 0.03 0.37 0.42 -0.55 8.25 8.53 1k8bA6 ILE 86 HA 0.04 0.01 1.19 -0.75 4.18 4.66 1k8bA6 ILE 86 HB -0.00 0.25 0.24 -0.04 1.89 2.34 1k8bA6 ILE 86 HG12 0.00 0.01 -0.10 -0.04 1.49 1.36 1k8bA6 ILE 86 HG13 0.02 -0.11 -0.32 -0.04 1.21 0.76 1k8bA6 ILE 86 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 1k8bA6 ILE 86 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.71 1k8bA6 LEU 87 H 0.02 0.41 0.35 -0.55 8.37 8.62 1k8bA6 LEU 87 HA -0.02 0.14 1.02 -0.75 4.35 4.74 1k8bA6 LEU 87 HB2 0.01 0.09 -0.05 -0.04 1.64 1.64 1k8bA6 LEU 87 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.54 1k8bA6 LEU 87 HG 0.04 0.03 -0.04 -0.04 1.64 1.62 1k8bA6 LEU 87 HD13 0.03 0.02 0.08 -0.04 0.93 1.02 1k8bA6 LEU 87 HD23 0.01 0.00 -0.25 -0.04 0.89 0.61 1k8bA6 GLN 88 H -0.02 0.42 0.28 -0.55 8.47 8.60 1k8bA6 GLN 88 HA -0.00 0.04 1.22 -0.75 4.36 4.86 1k8bA6 GLN 88 HB2 -0.02 0.18 0.14 -0.04 2.15 2.41 1k8bA6 GLN 88 HB3 -0.01 -0.05 0.16 -0.04 2.02 2.07 1k8bA6 GLN 88 HG2 -0.01 0.09 0.02 -0.04 2.40 2.46 1k8bA6 GLN 88 HG3 -0.01 -0.11 0.07 -0.04 2.39 2.30 1k8bA6 GLN 88 HE21 -0.01 0.02 -0.09 -0.04 6.97 6.85 1k8bA6 GLN 88 HE22 -0.01 0.01 -0.10 -0.04 7.69 7.54 1k8bA6 ARG 89 H -0.00 0.23 0.13 -0.55 8.46 8.27 1k8bA6 ARG 89 HA -0.01 0.13 0.79 -0.75 4.34 4.49 1k8bA6 ARG 89 HB2 0.00 -0.03 0.01 -0.04 1.90 1.84 1k8bA6 ARG 89 HB3 0.00 0.03 0.03 -0.04 1.80 1.82 1k8bA6 ARG 89 HG2 -0.00 0.01 0.13 -0.04 1.67 1.76 1k8bA6 ARG 89 HG3 -0.01 0.03 0.10 -0.04 1.67 1.75 1k8bA6 ARG 89 HD2 0.00 0.05 0.02 -0.04 3.22 3.25 1k8bA6 ARG 89 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 1k8bA6 ARG 90 H -0.01 0.10 -0.27 -0.55 8.46 7.73 1k8bA6 ARG 90 HA -0.01 0.03 0.21 -0.75 4.34 3.82 1k8bA6 ARG 90 HB2 -0.01 -0.02 -0.48 -0.04 1.90 1.35 1k8bA6 ARG 90 HB3 -0.01 0.07 0.17 -0.04 1.80 1.99 1k8bA6 ARG 90 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.58 1k8bA6 ARG 90 HG3 -0.01 0.02 -0.04 -0.04 1.67 1.60 1k8bA6 ARG 90 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.16 1k8bA6 ARG 90 HD3 -0.01 0.03 0.02 -0.04 3.22 3.23