============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 7 0.900 47.310 35.419 94.905 -99.200 -91.000 TYR 10 0.840 40.131 41.831 81.590 -99.200 -91.000 HIS 28 0.900 38.049 49.059 98.519 -99.200 -91.000 PHE 31 1.000 34.150 43.048 92.283 -99.200 -91.000 PHE 34 1.000 32.610 38.947 96.683 -99.200 -91.000 PHE 53 1.000 43.882 43.961 84.320 -99.200 -91.000 PHE 56 1.000 39.090 40.343 95.334 -99.200 -91.000 PHE 72 1.000 26.211 44.313 91.432 -99.200 -91.000 PHE 74 1.000 30.270 49.127 89.348 -99.200 -91.000 TYR 75 0.840 29.286 53.539 87.919 -99.200 -91.000 TYR 83 0.840 39.976 32.865 88.755 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oj3A1 PRO 4 HA 0.00 -0.03 0.13 -0.51 4.44 4.03 2oj3A1 PRO 4 HB2 0.00 -0.01 -0.08 -0.04 2.28 2.15 2oj3A1 PRO 4 HB3 -0.00 -0.02 0.04 -0.04 2.02 2.00 2oj3A1 PRO 4 HG2 0.00 -0.01 0.01 -0.04 2.03 1.99 2oj3A1 PRO 4 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 2oj3A1 PRO 4 HD2 0.01 -0.01 0.04 -0.04 3.68 3.67 2oj3A1 PRO 4 HD3 0.00 -0.00 0.04 -0.04 3.65 3.64 2oj3A1 GLU 5 H 0.01 0.13 0.08 -0.55 8.60 8.27 2oj3A1 GLU 5 HA 0.02 -0.01 0.43 -0.75 4.29 3.99 2oj3A1 GLU 5 HB2 0.03 0.07 0.07 -0.04 2.09 2.22 2oj3A1 GLU 5 HB3 0.02 -0.03 0.13 -0.04 1.99 2.06 2oj3A1 GLU 5 HG2 0.01 0.06 -0.14 -0.04 2.34 2.23 2oj3A1 GLU 5 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 2oj3A1 THR 6 H 0.05 0.04 0.20 -0.55 8.28 8.02 2oj3A1 THR 6 HA 0.01 0.11 0.61 -0.75 4.39 4.38 2oj3A1 THR 6 HB 0.12 -0.10 0.05 -0.04 4.32 4.35 2oj3A1 THR 6 HG23 0.04 0.12 -0.09 -0.04 1.22 1.25 2oj3A1 ARG 7 H -0.02 0.12 0.16 -0.55 8.46 8.16 2oj3A1 ARG 7 HA -0.10 0.11 0.64 -0.75 4.34 4.23 2oj3A1 ARG 7 HB2 -0.06 0.02 0.08 -0.04 1.90 1.90 2oj3A1 ARG 7 HB3 -0.10 0.02 0.11 -0.04 1.80 1.79 2oj3A1 ARG 7 HG2 -0.03 -0.00 0.01 -0.04 1.67 1.61 2oj3A1 ARG 7 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.60 2oj3A1 ARG 7 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.10 2oj3A1 ARG 7 HD3 -0.06 0.01 0.04 -0.04 3.22 3.18 2oj3A1 PRO 8 HA -2.04 0.04 0.39 -0.51 4.44 2.31 2oj3A1 PRO 8 HB2 -0.26 -0.03 0.01 -0.04 2.28 1.96 2oj3A1 PRO 8 HB3 -0.42 0.02 0.02 -0.04 2.02 1.60 2oj3A1 PRO 8 HG2 -0.18 0.01 0.06 -0.04 2.03 1.88 2oj3A1 PRO 8 HG3 -0.38 0.08 0.06 -0.04 2.03 1.75 2oj3A1 PRO 8 HD2 -0.17 0.07 0.19 -0.04 3.68 3.72 2oj3A1 PRO 8 HD3 -0.19 0.16 0.23 -0.04 3.65 3.81 2oj3A1 ASN 9 H -0.28 0.27 0.18 -0.55 8.53 8.17 2oj3A1 ASN 9 HA 0.05 0.09 0.75 -0.75 4.76 4.90 2oj3A1 ASN 9 HB2 0.06 0.29 -0.25 -0.04 2.88 2.95 2oj3A1 ASN 9 HB3 0.24 0.08 0.09 -0.04 2.79 3.16 2oj3A1 ASN 9 HD21 0.07 -0.12 -0.62 -0.04 7.03 6.32 2oj3A1 ASN 9 HD22 0.07 0.38 -0.24 -0.04 7.74 7.91 2oj3A1 HIS 10 H 0.35 0.17 0.13 -0.55 8.41 8.51 2oj3A1 HIS 10 HA 0.12 -0.03 0.28 -0.75 4.63 4.25 2oj3A1 HIS 10 HB2 0.07 -0.11 0.09 -0.04 3.26 3.28 2oj3A1 HIS 10 HB3 0.10 0.32 0.01 -0.04 3.20 3.59 2oj3A1 HIS 10 HD2 0.07 0.25 -0.24 -0.04 6.97 7.01 2oj3A1 HIS 10 HE1 0.02 0.04 0.03 -0.04 7.75 7.79 2oj3A1 THR 11 H 0.23 0.03 -0.32 -0.55 8.28 7.67 2oj3A1 THR 11 HA 0.18 0.21 1.09 -0.75 4.39 5.10 2oj3A1 THR 11 HB 0.19 0.01 0.03 -0.04 4.32 4.51 2oj3A1 THR 11 HG23 0.25 0.02 -0.36 -0.04 1.22 1.08 2oj3A1 ILE 12 H 0.07 0.52 0.37 -0.55 8.25 8.66 2oj3A1 ILE 12 HA 0.04 0.19 1.12 -0.75 4.18 4.77 2oj3A1 ILE 12 HB -0.15 0.10 0.09 -0.04 1.89 1.90 2oj3A1 ILE 12 HG12 -0.02 0.09 0.21 -0.04 1.49 1.73 2oj3A1 ILE 12 HG13 -0.23 -0.19 0.04 -0.04 1.21 0.79 2oj3A1 ILE 12 HG23 -0.08 -0.01 0.01 -0.04 0.93 0.80 2oj3A1 ILE 12 HD13 -0.42 -0.00 -0.08 -0.04 0.88 0.34 2oj3A1 TYR 13 H 0.04 0.58 0.05 -0.55 8.29 8.41 2oj3A1 TYR 13 HA -0.50 0.21 1.06 -0.75 4.56 4.57 2oj3A1 TYR 13 HB2 -0.24 -0.09 -0.12 -0.04 3.06 2.57 2oj3A1 TYR 13 HB3 -0.12 0.02 -0.17 -0.04 2.98 2.68 2oj3A1 TYR 13 HD2 -0.83 -0.05 -0.15 -0.04 7.15 6.08 2oj3A1 TYR 13 HE2 -0.07 -0.01 -0.13 -0.04 6.85 6.59 2oj3A1 ILE 14 H -0.65 0.76 0.40 -0.55 8.25 8.21 2oj3A1 ILE 14 HA -0.29 0.37 1.14 -0.75 4.18 4.66 2oj3A1 ILE 14 HB -0.28 -0.11 0.03 -0.04 1.89 1.50 2oj3A1 ILE 14 HG12 -0.23 0.06 -0.23 -0.04 1.49 1.05 2oj3A1 ILE 14 HG13 -0.34 -0.04 -0.17 -0.04 1.21 0.62 2oj3A1 ILE 14 HG23 -0.10 0.03 -0.12 -0.04 0.93 0.70 2oj3A1 ILE 14 HD13 -0.38 -0.01 -0.14 -0.04 0.88 0.31 2oj3A1 ASN 15 H -0.19 0.63 0.40 -0.55 8.53 8.82 2oj3A1 ASN 15 HA -0.22 0.31 0.97 -0.75 4.76 5.06 2oj3A1 ASN 15 HB2 -0.09 0.03 0.17 -0.04 2.88 2.95 2oj3A1 ASN 15 HB3 -0.45 -0.04 -0.23 -0.04 2.79 2.03 2oj3A1 ASN 15 HD21 0.07 -0.01 -0.05 -0.04 7.03 7.00 2oj3A1 ASN 15 HD22 0.08 0.01 -0.00 -0.04 7.74 7.78 2oj3A1 ASN 16 H -0.03 0.26 0.28 -0.55 8.53 8.49 2oj3A1 ASN 16 HA 0.01 -0.01 0.35 -0.75 4.76 4.36 2oj3A1 ASN 16 HB2 0.01 -0.08 -0.03 -0.04 2.88 2.74 2oj3A1 ASN 16 HB3 0.02 0.17 0.47 -0.04 2.79 3.41 2oj3A1 ASN 16 HD21 0.03 -0.13 0.10 -0.04 7.03 6.98 2oj3A1 ASN 16 HD22 0.03 0.85 0.20 -0.04 7.74 8.79 2oj3A1 LEU 17 H -0.00 0.43 -0.02 -0.55 8.37 8.23 2oj3A1 LEU 17 HA 0.14 0.15 0.49 -0.75 4.35 4.38 2oj3A1 LEU 17 HB2 0.02 -0.10 -0.23 -0.04 1.64 1.30 2oj3A1 LEU 17 HB3 0.13 -0.00 -0.20 -0.04 1.64 1.53 2oj3A1 LEU 17 HG -0.04 0.03 -0.42 -0.04 1.64 1.18 2oj3A1 LEU 17 HD13 0.00 -0.02 -0.35 -0.04 0.93 0.53 2oj3A1 LEU 17 HD23 0.15 0.02 -0.19 -0.04 0.89 0.82 2oj3A1 ASN 18 H 0.15 0.22 0.09 -0.55 8.53 8.43 2oj3A1 ASN 18 HA 0.02 0.03 0.38 -0.75 4.76 4.43 2oj3A1 ASN 18 HB2 0.08 0.27 0.21 -0.04 2.88 3.40 2oj3A1 ASN 18 HB3 -0.07 -0.08 0.18 -0.04 2.79 2.77 2oj3A1 ASN 18 HD21 -0.00 -0.06 0.01 -0.04 7.03 6.93 2oj3A1 ASN 18 HD22 0.05 0.46 0.14 -0.04 7.74 8.34 2oj3A1 GLU 19 H -0.01 0.17 0.23 -0.55 8.60 8.45 2oj3A1 GLU 19 HA -0.03 0.09 0.47 -0.75 4.29 4.07 2oj3A1 GLU 19 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 2oj3A1 GLU 19 HB3 -0.01 0.00 0.06 -0.04 1.99 2.00 2oj3A1 GLU 19 HG2 -0.00 -0.11 0.01 -0.04 2.34 2.20 2oj3A1 GLU 19 HG3 0.00 0.15 0.06 -0.04 2.34 2.51 2oj3A1 LYS 20 H -0.06 0.07 -0.31 -0.55 8.42 7.57 2oj3A1 LYS 20 HA -0.04 0.14 0.53 -0.75 4.32 4.19 2oj3A1 LYS 20 HB2 -0.06 -0.00 0.02 -0.04 1.87 1.79 2oj3A1 LYS 20 HB3 -0.05 -0.00 0.08 -0.04 1.79 1.77 2oj3A1 LYS 20 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 2oj3A1 LYS 20 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 2oj3A1 LYS 20 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.63 2oj3A1 LYS 20 HD3 -0.03 -0.01 0.05 -0.04 1.68 1.65 2oj3A1 LYS 20 HE2 -0.03 0.12 -0.17 -0.04 2.99 2.87 2oj3A1 LYS 20 HE3 -0.02 -0.02 -0.13 -0.04 2.99 2.78 2oj3A1 ILE 21 H -0.15 0.29 -0.47 -0.55 8.25 7.37 2oj3A1 ILE 21 HA -0.19 0.05 0.65 -0.75 4.18 3.95 2oj3A1 ILE 21 HB -0.28 0.09 0.01 -0.04 1.89 1.67 2oj3A1 ILE 21 HG12 -0.44 -0.00 -0.06 -0.04 1.49 0.95 2oj3A1 ILE 21 HG13 -1.58 -0.00 -0.03 -0.04 1.21 -0.44 2oj3A1 ILE 21 HG23 -0.35 0.02 -0.12 -0.04 0.93 0.44 2oj3A1 ILE 21 HD13 -0.50 0.01 -0.12 -0.04 0.88 0.22 2oj3A1 LYS 22 H -0.08 0.10 0.15 -0.55 8.42 8.04 2oj3A1 LYS 22 HA -0.03 0.15 0.44 -0.75 4.32 4.12 2oj3A1 LYS 22 HB2 -0.02 -0.09 0.11 -0.04 1.87 1.83 2oj3A1 LYS 22 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.75 2oj3A1 LYS 22 HG2 -0.02 0.05 0.05 -0.04 1.46 1.50 2oj3A1 LYS 22 HG3 -0.03 0.09 0.09 -0.04 1.46 1.56 2oj3A1 LYS 22 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 2oj3A1 LYS 22 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.65 2oj3A1 LYS 22 HE2 -0.02 0.04 0.04 -0.04 2.99 3.01 2oj3A1 LYS 22 HE3 -0.01 0.01 0.02 -0.04 2.99 2.98 2oj3A1 LYS 23 H -0.01 0.18 0.14 -0.55 8.42 8.18 2oj3A1 LYS 23 HA 0.01 0.13 0.29 -0.75 4.32 4.00 2oj3A1 LYS 23 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 2oj3A1 LYS 23 HB3 0.01 -0.05 0.13 -0.04 1.79 1.83 2oj3A1 LYS 23 HG2 0.02 0.00 -0.34 -0.04 1.46 1.10 2oj3A1 LYS 23 HG3 0.02 0.00 -0.12 -0.04 1.46 1.32 2oj3A1 LYS 23 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2oj3A1 LYS 23 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 2oj3A1 LYS 23 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2oj3A1 LYS 23 HE3 0.02 0.15 0.07 -0.04 2.99 3.18 2oj3A1 ASP 24 H 0.01 0.10 -0.12 -0.55 8.40 7.84 2oj3A1 ASP 24 HA 0.02 0.12 0.41 -0.75 4.63 4.43 2oj3A1 ASP 24 HB2 0.01 0.02 0.08 -0.04 2.71 2.79 2oj3A1 ASP 24 HB3 0.01 -0.02 0.04 -0.04 2.70 2.69 2oj3A1 GLU 25 H 0.02 0.11 -0.23 -0.55 8.60 7.95 2oj3A1 GLU 25 HA 0.06 0.09 0.48 -0.75 4.29 4.17 2oj3A1 GLU 25 HB2 0.03 0.01 0.07 -0.04 2.09 2.15 2oj3A1 GLU 25 HB3 -0.00 0.04 0.09 -0.04 1.99 2.08 2oj3A1 GLU 25 HG2 0.12 0.02 -0.38 -0.04 2.34 2.07 2oj3A1 GLU 25 HG3 0.10 -0.00 0.01 -0.04 2.34 2.41 2oj3A1 LEU 26 H 0.03 0.57 -0.19 -0.55 8.37 8.23 2oj3A1 LEU 26 HA 0.21 0.01 0.32 -0.75 4.35 4.13 2oj3A1 LEU 26 HB2 0.00 0.09 -0.13 -0.04 1.64 1.56 2oj3A1 LEU 26 HB3 0.06 0.08 -0.00 -0.04 1.64 1.74 2oj3A1 LEU 26 HG 0.15 -0.04 -0.26 -0.04 1.64 1.45 2oj3A1 LEU 26 HD13 0.27 -0.01 -0.08 -0.04 0.93 1.08 2oj3A1 LEU 26 HD23 0.04 0.02 -0.14 -0.04 0.89 0.76 2oj3A1 LYS 27 H 0.08 0.49 -0.23 -0.55 8.42 8.20 2oj3A1 LYS 27 HA 0.10 0.02 0.35 -0.75 4.32 4.03 2oj3A1 LYS 27 HB2 0.05 0.10 0.14 -0.04 1.87 2.12 2oj3A1 LYS 27 HB3 0.05 -0.01 -0.06 -0.04 1.79 1.73 2oj3A1 LYS 27 HG2 0.04 0.01 -0.04 -0.04 1.46 1.43 2oj3A1 LYS 27 HG3 0.05 -0.05 -0.08 -0.04 1.46 1.34 2oj3A1 LYS 27 HD2 0.03 -0.11 0.02 -0.04 1.69 1.59 2oj3A1 LYS 27 HD3 0.03 0.00 -0.07 -0.04 1.68 1.60 2oj3A1 LYS 27 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 2oj3A1 LYS 27 HE3 0.02 0.13 0.11 -0.04 2.99 3.22 2oj3A1 LYS 28 H 0.10 0.36 -0.24 -0.55 8.42 8.08 2oj3A1 LYS 28 HA 0.09 0.04 0.45 -0.75 4.32 4.15 2oj3A1 LYS 28 HB2 0.09 0.07 0.16 -0.04 1.87 2.15 2oj3A1 LYS 28 HB3 0.07 -0.03 0.03 -0.04 1.79 1.82 2oj3A1 LYS 28 HG2 0.04 -0.01 0.09 -0.04 1.46 1.54 2oj3A1 LYS 28 HG3 0.04 -0.02 0.05 -0.04 1.46 1.49 2oj3A1 LYS 28 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2oj3A1 LYS 28 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2oj3A1 LYS 28 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2oj3A1 LYS 28 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2oj3A1 SER 29 H 0.20 0.66 -0.04 -0.55 8.46 8.74 2oj3A1 SER 29 HA 0.19 0.03 0.43 -0.75 4.49 4.39 2oj3A1 SER 29 HB2 0.44 0.08 0.13 -0.04 3.95 4.55 2oj3A1 SER 29 HB3 0.40 -0.02 -0.05 -0.04 3.93 4.21 2oj3A1 LEU 30 H 0.34 0.64 -0.14 -0.55 8.37 8.66 2oj3A1 LEU 30 HA 0.16 0.03 0.34 -0.75 4.35 4.12 2oj3A1 LEU 30 HB2 0.16 0.10 0.07 -0.04 1.64 1.93 2oj3A1 LEU 30 HB3 0.13 -0.06 -0.12 -0.04 1.64 1.55 2oj3A1 LEU 30 HG 0.30 0.07 -0.02 -0.04 1.64 1.95 2oj3A1 LEU 30 HD13 0.04 -0.02 -0.20 -0.04 0.93 0.70 2oj3A1 LEU 30 HD23 -0.13 -0.01 -0.09 -0.04 0.89 0.62 2oj3A1 HIS 31 H 0.25 0.45 -0.36 -0.55 8.41 8.20 2oj3A1 HIS 31 HA 0.10 -0.02 0.37 -0.75 4.63 4.32 2oj3A1 HIS 31 HB2 0.05 0.07 0.11 -0.04 3.26 3.46 2oj3A1 HIS 31 HB3 0.07 0.17 0.12 -0.04 3.20 3.52 2oj3A1 HIS 31 HD2 0.05 0.03 -0.20 -0.04 6.97 6.80 2oj3A1 HIS 31 HE1 0.02 -0.00 0.02 -0.04 7.75 7.74 2oj3A1 ALA 32 H 0.20 0.39 -0.34 -0.55 8.40 8.11 2oj3A1 ALA 32 HA 0.11 -0.02 0.40 -0.75 4.34 4.07 2oj3A1 ALA 32 HB3 0.11 0.05 0.14 -0.04 1.41 1.67 2oj3A1 ILE 33 H 0.05 0.36 -0.11 -0.55 8.25 8.01 2oj3A1 ILE 33 HA -0.13 0.13 0.65 -0.75 4.18 4.08 2oj3A1 ILE 33 HB -0.52 0.00 0.06 -0.04 1.89 1.39 2oj3A1 ILE 33 HG12 -0.11 0.08 0.12 -0.04 1.49 1.53 2oj3A1 ILE 33 HG13 -0.89 0.02 -0.20 -0.04 1.21 0.10 2oj3A1 ILE 33 HG23 0.06 0.02 -0.01 -0.04 0.93 0.96 2oj3A1 ILE 33 HD13 -0.50 -0.02 -0.07 -0.04 0.88 0.26 2oj3A1 PHE 34 H 0.09 0.44 -0.16 -0.55 8.34 8.16 2oj3A1 PHE 34 HA 0.34 0.19 0.82 -0.75 4.62 5.21 2oj3A1 PHE 34 HB2 -0.05 0.17 0.03 -0.04 3.15 3.26 2oj3A1 PHE 34 HB3 0.16 -0.07 -0.04 -0.04 3.06 3.06 2oj3A1 PHE 34 HD2 -0.02 0.04 -0.01 -0.04 7.28 7.26 2oj3A1 PHE 34 HE2 -0.25 -0.00 -0.12 -0.04 7.38 6.96 2oj3A1 PHE 34 HZ -0.17 0.04 -0.15 -0.04 7.32 7.00 2oj3A1 SER 35 H -0.06 0.51 -0.09 -0.55 8.46 8.28 2oj3A1 SER 35 HA 0.00 0.07 0.36 -0.75 4.49 4.17 2oj3A1 SER 35 HB2 -0.13 -0.10 0.06 -0.04 3.95 3.74 2oj3A1 SER 35 HB3 -0.54 0.23 0.17 -0.04 3.93 3.75 2oj3A1 ARG 36 H -0.09 0.22 -0.28 -0.55 8.46 7.76 2oj3A1 ARG 36 HA -0.09 0.02 0.31 -0.75 4.34 3.83 2oj3A1 ARG 36 HB2 -0.27 -0.02 0.08 -0.04 1.90 1.65 2oj3A1 ARG 36 HB3 -0.17 -0.00 0.06 -0.04 1.80 1.65 2oj3A1 ARG 36 HG2 -0.30 0.06 -0.03 -0.04 1.67 1.35 2oj3A1 ARG 36 HG3 -0.48 -0.00 -0.17 -0.04 1.67 0.98 2oj3A1 ARG 36 HD2 -1.39 -0.02 -0.30 -0.04 3.22 1.48 2oj3A1 ARG 36 HD3 -0.47 -0.05 -0.08 -0.04 3.22 2.57 2oj3A1 PHE 37 H 0.16 0.43 -0.68 -0.55 8.34 7.71 2oj3A1 PHE 37 HA -0.05 0.07 0.63 -0.75 4.62 4.52 2oj3A1 PHE 37 HB2 0.10 0.24 0.08 -0.04 3.15 3.53 2oj3A1 PHE 37 HB3 -0.30 -0.08 0.15 -0.04 3.06 2.79 2oj3A1 PHE 37 HD2 0.04 0.04 0.06 -0.04 7.28 7.38 2oj3A1 PHE 37 HE2 -0.19 0.06 -0.09 -0.04 7.38 7.12 2oj3A1 PHE 37 HZ -0.15 0.03 -0.11 -0.04 7.32 7.05 2oj3A1 GLY 38 H 0.16 0.67 -0.05 -0.55 8.43 8.67 2oj3A1 GLY 38 HA2 0.08 -0.02 0.29 -0.51 4.01 3.86 2oj3A1 GLY 38 HA3 0.12 0.05 0.79 -0.51 4.01 4.45 2oj3A1 GLN 39 H 0.12 0.06 0.16 -0.55 8.47 8.26 2oj3A1 GLN 39 HA 0.12 0.09 0.44 -0.75 4.36 4.25 2oj3A1 GLN 39 HB2 0.08 0.03 0.15 -0.04 2.15 2.37 2oj3A1 GLN 39 HB3 0.11 -0.11 0.12 -0.04 2.02 2.10 2oj3A1 GLN 39 HG2 0.08 -0.02 -0.27 -0.04 2.40 2.16 2oj3A1 GLN 39 HG3 0.08 0.04 0.04 -0.04 2.39 2.51 2oj3A1 GLN 39 HE21 0.05 0.01 -0.02 -0.04 6.97 6.97 2oj3A1 GLN 39 HE22 0.06 0.00 -0.08 -0.04 7.69 7.62 2oj3A1 ILE 40 H 0.10 0.20 0.20 -0.55 8.25 8.21 2oj3A1 ILE 40 HA -0.05 0.16 0.97 -0.75 4.18 4.51 2oj3A1 ILE 40 HB 0.08 -0.02 0.09 -0.04 1.89 2.00 2oj3A1 ILE 40 HG12 -0.56 0.02 -0.22 -0.04 1.49 0.69 2oj3A1 ILE 40 HG13 -0.01 0.15 -0.12 -0.04 1.21 1.19 2oj3A1 ILE 40 HG23 -0.12 -0.02 -0.24 -0.04 0.93 0.51 2oj3A1 ILE 40 HD13 -0.23 -0.01 -0.21 -0.04 0.88 0.39 2oj3A1 LEU 41 H 0.01 0.66 0.28 -0.55 8.37 8.77 2oj3A1 LEU 41 HA 0.03 0.10 0.59 -0.75 4.35 4.32 2oj3A1 LEU 41 HB2 0.02 -0.01 -0.01 -0.04 1.64 1.60 2oj3A1 LEU 41 HB3 0.02 -0.02 0.01 -0.04 1.64 1.60 2oj3A1 LEU 41 HG 0.07 -0.04 -0.16 -0.04 1.64 1.47 2oj3A1 LEU 41 HD13 0.04 0.01 -0.15 -0.04 0.93 0.79 2oj3A1 LEU 41 HD23 0.05 0.01 -0.10 -0.04 0.89 0.80 2oj3A1 ASP 42 H -0.03 0.31 0.13 -0.55 8.40 8.26 2oj3A1 ASP 42 HA 0.01 0.11 0.26 -0.75 4.63 4.26 2oj3A1 ASP 42 HB2 0.00 0.27 -0.14 -0.04 2.71 2.80 2oj3A1 ASP 42 HB3 -0.00 -0.11 -0.15 -0.04 2.70 2.40 2oj3A1 ILE 43 H 0.01 0.32 0.14 -0.55 8.25 8.17 2oj3A1 ILE 43 HA -0.02 0.26 0.93 -0.75 4.18 4.59 2oj3A1 ILE 43 HB 0.03 -0.02 0.09 -0.04 1.89 1.96 2oj3A1 ILE 43 HG12 -0.10 0.04 -0.11 -0.04 1.49 1.28 2oj3A1 ILE 43 HG13 0.03 -0.09 -0.43 -0.04 1.21 0.69 2oj3A1 ILE 43 HG23 0.00 0.00 -0.20 -0.04 0.93 0.69 2oj3A1 ILE 43 HD13 0.07 0.04 -0.13 -0.04 0.88 0.82 2oj3A1 LEU 44 H 0.08 0.60 0.24 -0.55 8.37 8.74 2oj3A1 LEU 44 HA 0.04 0.16 1.03 -0.75 4.35 4.82 2oj3A1 LEU 44 HB2 0.10 0.02 0.20 -0.04 1.64 1.93 2oj3A1 LEU 44 HB3 0.06 0.03 -0.03 -0.04 1.64 1.65 2oj3A1 LEU 44 HG -0.01 0.03 -0.00 -0.04 1.64 1.62 2oj3A1 LEU 44 HD13 0.01 0.04 -0.28 -0.04 0.93 0.66 2oj3A1 LEU 44 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 2oj3A1 VAL 45 H 0.05 0.25 0.22 -0.55 8.24 8.20 2oj3A1 VAL 45 HA 0.08 0.29 0.98 -0.75 4.13 4.72 2oj3A1 VAL 45 HB 0.04 -0.05 0.02 -0.04 2.12 2.09 2oj3A1 VAL 45 HG13 0.03 0.03 -0.04 -0.04 0.97 0.95 2oj3A1 VAL 45 HG23 0.04 0.00 -0.27 -0.04 0.95 0.68 2oj3A1 SER 46 H 0.05 0.51 0.25 -0.55 8.46 8.72 2oj3A1 SER 46 HA 0.03 0.07 0.68 -0.75 4.49 4.51 2oj3A1 SER 46 HB2 0.04 0.10 -0.23 -0.04 3.95 3.82 2oj3A1 SER 46 HB3 0.06 0.09 -0.08 -0.04 3.93 3.96 2oj3A1 ARG 47 H 0.02 0.09 0.16 -0.55 8.46 8.17 2oj3A1 ARG 47 HA 0.01 0.30 1.03 -0.75 4.34 4.92 2oj3A1 ARG 47 HB2 0.01 -0.04 0.06 -0.04 1.90 1.89 2oj3A1 ARG 47 HB3 0.00 0.08 0.17 -0.04 1.80 2.02 2oj3A1 ARG 47 HG2 0.01 0.01 -0.49 -0.04 1.67 1.16 2oj3A1 ARG 47 HG3 0.00 -0.11 -0.03 -0.04 1.67 1.49 2oj3A1 ARG 47 HD2 -0.01 0.10 0.07 -0.04 3.22 3.34 2oj3A1 ARG 47 HD3 -0.01 0.11 0.01 -0.04 3.22 3.28 2oj3A1 SER 48 H 0.02 -0.05 0.00 -0.55 8.46 7.89 2oj3A1 SER 48 HA 0.01 0.11 0.39 -0.75 4.49 4.25 2oj3A1 SER 48 HB2 0.02 -0.02 0.12 -0.04 3.95 4.03 2oj3A1 SER 48 HB3 0.02 0.07 0.13 -0.04 3.93 4.11 2oj3A1 LEU 49 H 0.01 0.12 0.17 -0.55 8.37 8.13 2oj3A1 LEU 49 HA 0.02 0.17 0.42 -0.75 4.35 4.20 2oj3A1 LEU 49 HB2 0.01 0.02 0.15 -0.04 1.64 1.78 2oj3A1 LEU 49 HB3 0.01 -0.07 0.15 -0.04 1.64 1.69 2oj3A1 LEU 49 HG 0.02 0.04 -0.23 -0.04 1.64 1.43 2oj3A1 LEU 49 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 2oj3A1 LEU 49 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.86 2oj3A1 LYS 50 H 0.03 -0.02 -0.13 -0.55 8.42 7.74 2oj3A1 LYS 50 HA 0.04 0.17 0.47 -0.75 4.32 4.24 2oj3A1 LYS 50 HB2 0.03 -0.01 0.06 -0.04 1.87 1.91 2oj3A1 LYS 50 HB3 0.03 -0.09 0.02 -0.04 1.79 1.72 2oj3A1 LYS 50 HG2 0.06 0.05 -0.22 -0.04 1.46 1.31 2oj3A1 LYS 50 HG3 0.04 0.04 0.02 -0.04 1.46 1.51 2oj3A1 LYS 50 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.64 2oj3A1 LYS 50 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.57 2oj3A1 LYS 50 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 2oj3A1 LYS 50 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 2oj3A1 MET 51 H 0.05 -0.07 -0.40 -0.55 8.47 7.50 2oj3A1 MET 51 HA 0.10 0.33 0.90 -0.75 4.52 5.09 2oj3A1 MET 51 HB2 0.06 -0.16 -0.12 -0.04 2.15 1.89 2oj3A1 MET 51 HB3 0.12 0.03 0.03 -0.04 2.03 2.17 2oj3A1 MET 51 HG2 0.07 -0.12 -0.24 -0.04 2.63 2.30 2oj3A1 MET 51 HG3 0.07 -0.03 -0.10 -0.04 2.56 2.46 2oj3A1 MET 51 HE3 0.12 0.03 -0.25 -0.04 2.10 1.96 2oj3A1 ARG 52 H 0.03 0.28 -0.29 -0.55 8.46 7.93 2oj3A1 ARG 52 HA 0.02 0.18 0.59 -0.75 4.34 4.37 2oj3A1 ARG 52 HB2 0.01 -0.06 0.15 -0.04 1.90 1.96 2oj3A1 ARG 52 HB3 0.02 0.19 0.03 -0.04 1.80 1.99 2oj3A1 ARG 52 HG2 0.02 0.11 0.01 -0.04 1.67 1.77 2oj3A1 ARG 52 HG3 0.01 -0.04 -0.20 -0.04 1.67 1.40 2oj3A1 ARG 52 HD2 0.01 -0.04 0.01 -0.04 3.22 3.17 2oj3A1 ARG 52 HD3 0.01 -0.05 0.01 -0.04 3.22 3.14 2oj3A1 GLY 53 H 0.00 0.14 0.21 -0.55 8.43 8.23 2oj3A1 GLY 53 HA2 -0.00 0.14 0.31 -0.51 4.01 3.95 2oj3A1 GLY 53 HA3 0.00 0.05 0.49 -0.51 4.01 4.04 2oj3A1 GLN 54 H -0.02 0.29 -0.13 -0.55 8.47 8.07 2oj3A1 GLN 54 HA -0.28 0.28 1.12 -0.75 4.36 4.73 2oj3A1 GLN 54 HB2 0.00 0.03 -0.07 -0.04 2.15 2.07 2oj3A1 GLN 54 HB3 -0.42 -0.03 0.07 -0.04 2.02 1.60 2oj3A1 GLN 54 HG2 -0.00 -0.05 -0.07 -0.04 2.40 2.23 2oj3A1 GLN 54 HG3 -0.02 -0.03 -0.57 -0.04 2.39 1.73 2oj3A1 GLN 54 HE21 0.09 0.41 0.11 -0.04 6.97 7.53 2oj3A1 GLN 54 HE22 0.05 0.31 -0.16 -0.04 7.69 7.86 2oj3A1 ALA 55 H -0.59 0.64 0.41 -0.55 8.40 8.31 2oj3A1 ALA 55 HA -0.01 0.21 0.78 -0.75 4.34 4.57 2oj3A1 ALA 55 HB3 -0.09 -0.01 -0.17 -0.04 1.41 1.10 2oj3A1 PHE 56 H 0.21 0.53 0.28 -0.55 8.34 8.80 2oj3A1 PHE 56 HA -0.05 0.39 1.21 -0.75 4.62 5.42 2oj3A1 PHE 56 HB2 -0.00 -0.10 0.22 -0.04 3.15 3.22 2oj3A1 PHE 56 HB3 0.01 -0.00 -0.03 -0.04 3.06 3.00 2oj3A1 PHE 56 HD2 0.07 0.05 -0.09 -0.04 7.28 7.26 2oj3A1 PHE 56 HE2 0.13 -0.01 -0.11 -0.04 7.38 7.35 2oj3A1 PHE 56 HZ 0.21 0.02 -0.09 -0.04 7.32 7.42 2oj3A1 VAL 57 H -0.18 0.44 0.17 -0.55 8.24 8.12 2oj3A1 VAL 57 HA -0.18 0.10 0.85 -0.75 4.13 4.14 2oj3A1 VAL 57 HB -0.50 -0.01 0.15 -0.04 2.12 1.72 2oj3A1 VAL 57 HG13 -0.72 0.01 -0.15 -0.04 0.97 0.06 2oj3A1 VAL 57 HG23 -0.48 0.01 -0.11 -0.04 0.95 0.33 2oj3A1 ILE 58 H -0.13 0.80 0.34 -0.55 8.25 8.72 2oj3A1 ILE 58 HA 0.02 0.14 0.95 -0.75 4.18 4.54 2oj3A1 ILE 58 HB -0.01 -0.09 0.16 -0.04 1.89 1.91 2oj3A1 ILE 58 HG12 0.07 -0.02 -0.18 -0.04 1.49 1.32 2oj3A1 ILE 58 HG13 0.04 0.13 -0.23 -0.04 1.21 1.10 2oj3A1 ILE 58 HG23 0.06 -0.02 -0.24 -0.04 0.93 0.69 2oj3A1 ILE 58 HD13 0.01 -0.04 -0.11 -0.04 0.88 0.70 2oj3A1 PHE 59 H 0.21 0.54 0.30 -0.55 8.34 8.83 2oj3A1 PHE 59 HA 0.06 0.16 0.78 -0.75 4.62 4.85 2oj3A1 PHE 59 HB2 0.04 0.24 0.17 -0.04 3.15 3.56 2oj3A1 PHE 59 HB3 0.05 -0.12 0.01 -0.04 3.06 2.95 2oj3A1 PHE 59 HD2 0.00 0.11 -0.10 -0.04 7.28 7.25 2oj3A1 PHE 59 HE2 -0.06 0.09 -0.11 -0.04 7.38 7.26 2oj3A1 PHE 59 HZ 0.14 0.03 -0.06 -0.04 7.32 7.38 2oj3A1 LYS 60 H 0.24 0.57 0.20 -0.55 8.42 8.88 2oj3A1 LYS 60 HA 0.19 0.07 0.38 -0.75 4.32 4.21 2oj3A1 LYS 60 HB2 0.12 0.00 0.01 -0.04 1.87 1.96 2oj3A1 LYS 60 HB3 0.14 -0.04 0.10 -0.04 1.79 1.94 2oj3A1 LYS 60 HG2 0.11 -0.01 -0.10 -0.04 1.46 1.42 2oj3A1 LYS 60 HG3 0.09 0.02 0.05 -0.04 1.46 1.58 2oj3A1 LYS 60 HD2 0.07 -0.00 -0.03 -0.04 1.69 1.70 2oj3A1 LYS 60 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.68 2oj3A1 LYS 60 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.99 2oj3A1 LYS 60 HE3 0.05 0.02 -0.01 -0.04 2.99 3.01 2oj3A1 GLU 61 H 0.16 0.15 -0.07 -0.55 8.60 8.29 2oj3A1 GLU 61 HA -0.00 0.22 0.93 -0.75 4.29 4.68 2oj3A1 GLU 61 HB2 0.02 -0.04 0.14 -0.04 2.09 2.17 2oj3A1 GLU 61 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 2oj3A1 GLU 61 HG2 0.08 0.16 -0.18 -0.04 2.34 2.36 2oj3A1 GLU 61 HG3 0.08 -0.06 -0.13 -0.04 2.34 2.19 2oj3A1 VAL 62 H -0.40 0.23 0.10 -0.55 8.24 7.62 2oj3A1 VAL 62 HA -0.17 0.14 0.20 -0.75 4.13 3.54 2oj3A1 VAL 62 HB -0.15 0.02 -0.05 -0.04 2.12 1.89 2oj3A1 VAL 62 HG13 -0.09 0.04 -0.22 -0.04 0.97 0.66 2oj3A1 VAL 62 HG23 -0.54 0.01 -0.03 -0.04 0.95 0.35 2oj3A1 SER 63 H -0.08 0.06 -0.31 -0.55 8.46 7.58 2oj3A1 SER 63 HA -0.04 0.11 0.42 -0.75 4.49 4.22 2oj3A1 SER 63 HB2 -0.03 0.08 -0.02 -0.04 3.95 3.94 2oj3A1 SER 63 HB3 -0.03 0.05 0.08 -0.04 3.93 3.98 2oj3A1 SER 64 H -0.10 0.14 -0.11 -0.55 8.46 7.84 2oj3A1 SER 64 HA -0.17 0.16 0.48 -0.75 4.49 4.22 2oj3A1 SER 64 HB2 -0.23 0.04 0.15 -0.04 3.95 3.88 2oj3A1 SER 64 HB3 -0.52 0.03 -0.17 -0.04 3.93 3.22 2oj3A1 ALA 65 H -0.25 0.28 -0.16 -0.55 8.40 7.72 2oj3A1 ALA 65 HA -0.53 -0.01 0.33 -0.75 4.34 3.38 2oj3A1 ALA 65 HB3 0.12 0.05 0.03 -0.04 1.41 1.56 2oj3A1 THR 66 H -0.13 0.31 -0.75 -0.55 8.28 7.17 2oj3A1 THR 66 HA -0.06 0.08 0.64 -0.75 4.39 4.30 2oj3A1 THR 66 HB -0.02 0.11 0.19 -0.04 4.32 4.56 2oj3A1 THR 66 HG23 0.05 -0.02 -0.04 -0.04 1.22 1.17 2oj3A1 ASN 67 H -0.14 0.49 0.16 -0.55 8.53 8.49 2oj3A1 ASN 67 HA -0.04 0.05 0.52 -0.75 4.76 4.54 2oj3A1 ASN 67 HB2 0.30 0.04 0.14 -0.04 2.88 3.31 2oj3A1 ASN 67 HB3 0.20 -0.02 0.08 -0.04 2.79 3.01 2oj3A1 ASN 67 HD21 0.02 -0.09 -0.04 -0.04 7.03 6.88 2oj3A1 ASN 67 HD22 0.16 0.07 0.11 -0.04 7.74 8.03 2oj3A1 ALA 68 H -0.61 0.54 0.02 -0.55 8.40 7.81 2oj3A1 ALA 68 HA -1.99 0.01 0.33 -0.75 4.34 1.93 2oj3A1 ALA 68 HB3 -0.40 0.02 0.03 -0.04 1.41 1.02 2oj3A1 LEU 69 H -0.31 0.34 -0.46 -0.55 8.37 7.38 2oj3A1 LEU 69 HA -0.17 -0.04 0.25 -0.75 4.35 3.64 2oj3A1 LEU 69 HB2 -0.41 0.07 0.08 -0.04 1.64 1.34 2oj3A1 LEU 69 HB3 -0.29 0.10 0.13 -0.04 1.64 1.54 2oj3A1 LEU 69 HG -0.22 -0.00 -0.17 -0.04 1.64 1.20 2oj3A1 LEU 69 HD13 -0.16 -0.02 -0.14 -0.04 0.93 0.58 2oj3A1 LEU 69 HD23 -0.95 -0.01 -0.17 -0.04 0.89 -0.29 2oj3A1 ARG 70 H -0.15 0.42 -0.19 -0.55 8.46 7.99 2oj3A1 ARG 70 HA -0.06 0.08 0.67 -0.75 4.34 4.28 2oj3A1 ARG 70 HB2 -0.04 0.01 0.18 -0.04 1.90 2.02 2oj3A1 ARG 70 HB3 -0.02 -0.06 0.07 -0.04 1.80 1.75 2oj3A1 ARG 70 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.56 2oj3A1 ARG 70 HG3 -0.05 0.22 0.11 -0.04 1.67 1.90 2oj3A1 ARG 70 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 2oj3A1 ARG 70 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 2oj3A1 SER 71 H -0.12 0.98 0.11 -0.55 8.46 8.88 2oj3A1 SER 71 HA 0.02 0.04 0.48 -0.75 4.49 4.27 2oj3A1 SER 71 HB2 0.08 -0.01 -0.00 -0.04 3.95 3.97 2oj3A1 SER 71 HB3 0.20 -0.06 -0.00 -0.04 3.93 4.03 2oj3A1 MET 72 H -0.16 0.63 -0.00 -0.55 8.47 8.39 2oj3A1 MET 72 HA -0.05 0.16 0.75 -0.75 4.52 4.62 2oj3A1 MET 72 HB2 -0.07 0.09 -0.02 -0.04 2.15 2.11 2oj3A1 MET 72 HB3 -0.29 -0.09 0.06 -0.04 2.03 1.67 2oj3A1 MET 72 HG2 -0.35 -0.02 0.00 -0.04 2.63 2.22 2oj3A1 MET 72 HG3 -0.78 -0.05 -0.06 -0.04 2.56 1.63 2oj3A1 MET 72 HE3 -1.19 -0.02 -0.01 -0.04 2.10 0.83 2oj3A1 GLN 73 H -0.03 0.23 -0.41 -0.55 8.47 7.72 2oj3A1 GLN 73 HA 0.01 -0.09 0.42 -0.75 4.36 3.96 2oj3A1 GLN 73 HB2 -0.03 0.32 0.24 -0.04 2.15 2.64 2oj3A1 GLN 73 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 2oj3A1 GLN 73 HG2 -0.00 -0.04 0.04 -0.04 2.40 2.36 2oj3A1 GLN 73 HG3 0.01 0.01 -0.16 -0.04 2.39 2.21 2oj3A1 GLN 73 HE21 -0.03 0.24 0.31 -0.04 6.97 7.45 2oj3A1 GLN 73 HE22 -0.04 0.13 0.15 -0.04 7.69 7.88 2oj3A1 GLY 74 H 0.04 0.53 0.37 -0.55 8.43 8.82 2oj3A1 GLY 74 HA2 0.04 -0.00 0.26 -0.51 4.01 3.79 2oj3A1 GLY 74 HA3 0.04 -0.00 0.42 -0.51 4.01 3.96 2oj3A1 PHE 75 H 0.18 0.58 -0.21 -0.55 8.34 8.34 2oj3A1 PHE 75 HA -0.00 0.08 0.40 -0.75 4.62 4.34 2oj3A1 PHE 75 HB2 -0.05 0.07 0.10 -0.04 3.15 3.22 2oj3A1 PHE 75 HB3 -0.08 -0.07 0.13 -0.04 3.06 3.00 2oj3A1 PHE 75 HD2 -0.05 -0.05 -0.12 -0.04 7.28 7.02 2oj3A1 PHE 75 HE2 0.09 -0.11 -0.01 -0.04 7.38 7.31 2oj3A1 PHE 75 HZ 0.01 -0.10 0.01 -0.04 7.32 7.20 2oj3A1 PRO 76 HA -0.12 0.13 0.31 -0.51 4.44 4.25 2oj3A1 PRO 76 HB2 -0.40 -0.05 0.09 -0.04 2.28 1.88 2oj3A1 PRO 76 HB3 -0.17 -0.04 -0.04 -0.04 2.02 1.73 2oj3A1 PRO 76 HG2 -0.18 -0.02 0.07 -0.04 2.03 1.86 2oj3A1 PRO 76 HG3 -0.13 0.09 0.03 -0.04 2.03 1.98 2oj3A1 PRO 76 HD2 -0.56 0.03 0.22 -0.04 3.68 3.33 2oj3A1 PRO 76 HD3 -0.14 0.31 0.27 -0.04 3.65 4.06 2oj3A1 PHE 77 H 0.09 0.61 0.23 -0.55 8.34 8.71 2oj3A1 PHE 77 HA -0.11 0.07 0.75 -0.75 4.62 4.57 2oj3A1 PHE 77 HB2 0.20 0.15 -0.26 -0.04 3.15 3.20 2oj3A1 PHE 77 HB3 0.13 0.03 0.11 -0.04 3.06 3.28 2oj3A1 PHE 77 HD2 0.25 0.03 -0.05 -0.04 7.28 7.47 2oj3A1 PHE 77 HE2 0.19 0.01 -0.12 -0.04 7.38 7.42 2oj3A1 PHE 77 HZ 0.22 -0.11 -0.26 -0.04 7.32 7.13 2oj3A1 TYR 78 H -0.52 0.19 0.10 -0.55 8.29 7.51 2oj3A1 TYR 78 HA -0.16 0.04 0.33 -0.75 4.56 4.01 2oj3A1 TYR 78 HB2 -0.10 0.12 -0.01 -0.04 3.06 3.03 2oj3A1 TYR 78 HB3 -0.10 -0.02 0.24 -0.04 2.98 3.06 2oj3A1 TYR 78 HD2 -0.39 0.03 -0.08 -0.04 7.15 6.67 2oj3A1 TYR 78 HE2 -0.26 0.01 -0.05 -0.04 6.85 6.51 2oj3A1 ASP 79 H -0.06 0.05 -0.31 -0.55 8.40 7.54 2oj3A1 ASP 79 HA -0.03 0.00 0.20 -0.75 4.63 4.05 2oj3A1 ASP 79 HB2 0.02 0.21 0.09 -0.04 2.71 2.99 2oj3A1 ASP 79 HB3 -0.00 -0.01 0.15 -0.04 2.70 2.80 2oj3A1 LYS 80 H 0.08 0.45 -0.42 -0.55 8.42 7.98 2oj3A1 LYS 80 HA 0.03 0.22 0.97 -0.75 4.32 4.78 2oj3A1 LYS 80 HB2 0.11 -0.05 0.08 -0.04 1.87 1.97 2oj3A1 LYS 80 HB3 0.06 0.20 0.02 -0.04 1.79 2.03 2oj3A1 LYS 80 HG2 0.03 0.02 -0.02 -0.04 1.46 1.45 2oj3A1 LYS 80 HG3 0.05 -0.00 -0.33 -0.04 1.46 1.13 2oj3A1 LYS 80 HD2 0.03 -0.10 -0.05 -0.04 1.69 1.54 2oj3A1 LYS 80 HD3 0.06 -0.15 -0.05 -0.04 1.68 1.50 2oj3A1 LYS 80 HE2 0.03 -0.11 -0.40 -0.04 2.99 2.47 2oj3A1 LYS 80 HE3 0.05 0.48 -0.22 -0.04 2.99 3.25 2oj3A1 PRO 81 HA 0.02 0.16 0.27 -0.51 4.44 4.38 2oj3A1 PRO 81 HB2 0.02 -0.04 0.13 -0.04 2.28 2.35 2oj3A1 PRO 81 HB3 0.01 0.12 0.04 -0.04 2.02 2.15 2oj3A1 PRO 81 HG2 0.00 -0.00 0.07 -0.04 2.03 2.06 2oj3A1 PRO 81 HG3 -0.01 0.04 -0.03 -0.04 2.03 1.99 2oj3A1 PRO 81 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 2oj3A1 PRO 81 HD3 0.01 0.16 0.19 -0.04 3.65 3.96 2oj3A1 MET 82 H 0.08 0.59 0.08 -0.55 8.47 8.68 2oj3A1 MET 82 HA 0.06 0.08 0.36 -0.75 4.52 4.27 2oj3A1 MET 82 HB2 0.14 0.34 0.18 -0.04 2.15 2.77 2oj3A1 MET 82 HB3 0.09 -0.07 0.05 -0.04 2.03 2.06 2oj3A1 MET 82 HG2 0.02 -0.03 -0.11 -0.04 2.63 2.46 2oj3A1 MET 82 HG3 0.03 -0.04 -0.07 -0.04 2.56 2.43 2oj3A1 MET 82 HE3 -0.67 -0.02 -0.10 -0.04 2.10 1.27 2oj3A1 ARG 83 H -0.00 0.54 0.33 -0.55 8.46 8.77 2oj3A1 ARG 83 HA 0.01 0.08 0.95 -0.75 4.34 4.62 2oj3A1 ARG 83 HB2 0.02 0.04 0.05 -0.04 1.90 1.96 2oj3A1 ARG 83 HB3 0.00 0.04 0.12 -0.04 1.80 1.92 2oj3A1 ARG 83 HG2 0.03 -0.07 -0.23 -0.04 1.67 1.36 2oj3A1 ARG 83 HG3 0.02 0.04 -0.06 -0.04 1.67 1.62 2oj3A1 ARG 83 HD2 0.04 -0.02 -0.06 -0.04 3.22 3.14 2oj3A1 ARG 83 HD3 0.02 0.01 -0.02 -0.04 3.22 3.20 2oj3A1 ILE 84 H -0.01 0.18 0.20 -0.55 8.25 8.07 2oj3A1 ILE 84 HA -0.06 0.29 1.22 -0.75 4.18 4.87 2oj3A1 ILE 84 HB -0.06 0.08 0.06 -0.04 1.89 1.93 2oj3A1 ILE 84 HG12 -0.02 -0.02 -0.29 -0.04 1.49 1.12 2oj3A1 ILE 84 HG13 0.00 -0.13 -0.55 -0.04 1.21 0.49 2oj3A1 ILE 84 HG23 -0.14 -0.00 -0.13 -0.04 0.93 0.62 2oj3A1 ILE 84 HD13 0.08 0.02 -0.35 -0.04 0.88 0.60 2oj3A1 GLN 85 H -0.03 0.48 0.33 -0.55 8.47 8.71 2oj3A1 GLN 85 HA -0.06 0.17 0.78 -0.75 4.36 4.49 2oj3A1 GLN 85 HB2 0.12 0.00 -0.02 -0.04 2.15 2.21 2oj3A1 GLN 85 HB3 0.06 -0.06 0.20 -0.04 2.02 2.18 2oj3A1 GLN 85 HG2 0.04 0.05 -0.07 -0.04 2.40 2.38 2oj3A1 GLN 85 HG3 0.08 -0.04 -0.43 -0.04 2.39 1.96 2oj3A1 GLN 85 HE21 0.04 -0.03 -0.06 -0.04 6.97 6.88 2oj3A1 GLN 85 HE22 0.07 0.00 -0.11 -0.04 7.69 7.62 2oj3A1 TYR 86 H 0.14 0.17 0.17 -0.55 8.29 8.22 2oj3A1 TYR 86 HA 0.04 0.15 0.90 -0.75 4.56 4.89 2oj3A1 TYR 86 HB2 0.01 -0.03 -0.02 -0.04 3.06 2.98 2oj3A1 TYR 86 HB3 0.03 0.18 0.03 -0.04 2.98 3.18 2oj3A1 TYR 86 HD2 0.01 0.11 -0.02 -0.04 7.15 7.22 2oj3A1 TYR 86 HE2 -0.03 0.04 -0.10 -0.04 6.85 6.71 2oj3A1 ALA 87 H 0.22 0.60 0.20 -0.55 8.40 8.87 2oj3A1 ALA 87 HA 0.14 -0.01 0.40 -0.75 4.34 4.12 2oj3A1 ALA 87 HB3 0.28 -0.03 -0.10 -0.04 1.41 1.52 2oj3A1 LYS 88 H 0.05 0.04 0.12 -0.55 8.42 8.07 2oj3A1 LYS 88 HA 0.03 0.10 0.41 -0.75 4.32 4.11 2oj3A1 LYS 88 HB2 0.01 -0.11 0.16 -0.04 1.87 1.88 2oj3A1 LYS 88 HB3 0.00 0.01 -0.01 -0.04 1.79 1.75 2oj3A1 LYS 88 HG2 -0.01 0.05 0.04 -0.04 1.46 1.49 2oj3A1 LYS 88 HG3 -0.04 0.03 0.07 -0.04 1.46 1.48 2oj3A1 LYS 88 HD2 -0.05 -0.03 0.03 -0.04 1.69 1.59 2oj3A1 LYS 88 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.60 2oj3A1 LYS 88 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.88 2oj3A1 LYS 88 HE3 -0.03 0.02 0.00 -0.04 2.99 2.95 2oj3A1 THR 89 H 0.04 -0.01 -0.05 -0.55 8.28 7.70 2oj3A1 THR 89 HA 0.02 0.29 0.88 -0.75 4.39 4.82 2oj3A1 THR 89 HB -0.00 -0.03 0.13 -0.04 4.32 4.38 2oj3A1 THR 89 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.10 2oj3A1 ASP 90 H 0.00 0.11 0.09 -0.55 8.40 8.06 2oj3A1 ASP 90 HA 0.04 0.14 0.69 -0.75 4.63 4.75 2oj3A1 ASP 90 HB2 -0.01 0.01 0.05 -0.04 2.71 2.72 2oj3A1 ASP 90 HB3 -0.02 0.02 -0.07 -0.04 2.70 2.58 2oj3A1 SER 91 H 0.01 0.13 0.13 -0.55 8.46 8.18 2oj3A1 SER 91 HA -0.05 0.18 0.64 -0.75 4.49 4.51 2oj3A1 SER 91 HB2 0.00 -0.05 0.05 -0.04 3.95 3.91 2oj3A1 SER 91 HB3 -0.03 0.00 0.03 -0.04 3.93 3.89 2oj3A1 ASP 92 H -0.05 0.24 0.12 -0.55 8.40 8.16 2oj3A1 ASP 92 HA -0.03 0.08 0.30 -0.75 4.63 4.22 2oj3A1 ASP 92 HB2 -0.03 0.01 0.05 -0.04 2.71 2.70 2oj3A1 ASP 92 HB3 -0.03 0.06 0.04 -0.04 2.70 2.73 2oj3A1 ILE 93 H -0.03 0.07 -0.34 -0.55 8.25 7.40 2oj3A1 ILE 93 HA -0.02 0.11 0.29 -0.75 4.18 3.81 2oj3A1 ILE 93 HB -0.01 0.05 -0.22 -0.04 1.89 1.67 2oj3A1 ILE 93 HG12 -0.02 -0.11 -0.11 -0.04 1.49 1.21 2oj3A1 ILE 93 HG13 -0.01 0.07 -0.11 -0.04 1.21 1.12 2oj3A1 ILE 93 HG23 -0.01 0.03 -0.03 -0.04 0.93 0.89 2oj3A1 ILE 93 HD13 -0.03 -0.03 -0.03 -0.04 0.88 0.76 2oj3A1 ILE 94 H -0.03 0.37 -0.40 -0.55 8.25 7.63 2oj3A1 ILE 94 HA -0.08 0.15 0.60 -0.75 4.18 4.09 2oj3A1 ILE 94 HB -0.06 0.02 0.13 -0.04 1.89 1.94 2oj3A1 ILE 94 HG12 -0.02 -0.08 -0.15 -0.04 1.49 1.19 2oj3A1 ILE 94 HG13 -0.05 -0.05 -0.03 -0.04 1.21 1.04 2oj3A1 ILE 94 HG23 -0.25 0.00 -0.11 -0.04 0.93 0.53 2oj3A1 ILE 94 HD13 -0.21 0.05 -0.01 -0.04 0.88 0.67 2oj3A1 ALA 95 H -0.04 0.23 -0.11 -0.55 8.40 7.93 2oj3A1 ALA 95 HA -0.04 0.14 0.37 -0.75 4.34 4.06 2oj3A1 ALA 95 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 2oj3A1 LYS 96 H -0.03 0.62 -0.11 -0.55 8.42 8.34 2oj3A1 LYS 96 HA -0.02 0.02 0.23 -0.75 4.32 3.79 2oj3A1 LYS 96 HB2 -0.02 0.08 -0.01 -0.04 1.87 1.88 2oj3A1 LYS 96 HB3 -0.01 -0.02 0.14 -0.04 1.79 1.85 2oj3A1 LYS 96 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 2oj3A1 LYS 96 HG3 -0.02 0.02 0.06 -0.04 1.46 1.47 2oj3A1 LYS 96 HD2 -0.02 -0.04 -0.21 -0.04 1.69 1.38 2oj3A1 LYS 96 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 2oj3A1 LYS 96 HE2 -0.02 -0.06 -0.08 -0.04 2.99 2.80 2oj3A1 LYS 96 HE3 -0.02 -0.04 -0.08 -0.04 2.99 2.81 2oj3A1 MET 97 H -0.04 0.24 -1.73 -0.55 8.47 6.39 2oj3A1 MET 97 HA -0.02 0.09 0.70 -0.75 4.52 4.55 2oj3A1 MET 97 HB2 -0.05 -0.09 0.16 -0.04 2.15 2.13 2oj3A1 MET 97 HB3 -0.02 -0.05 0.06 -0.04 2.03 1.98 2oj3A1 MET 97 HG2 -0.01 0.02 -0.05 -0.04 2.63 2.55 2oj3A1 MET 97 HG3 -0.02 0.05 -0.46 -0.04 2.56 2.09 2oj3A1 MET 97 HE3 0.01 -0.01 0.01 -0.04 2.10 2.06 2oj3A1 LYS 98 H -0.07 0.31 0.14 -0.55 8.42 8.24 2oj3A1 LYS 98 HA -0.03 0.11 0.41 -0.75 4.32 4.06 2oj3A1 LYS 98 HB2 -0.16 0.02 0.13 -0.04 1.87 1.82 2oj3A1 LYS 98 HB3 -0.05 -0.03 0.10 -0.04 1.79 1.77 2oj3A1 LYS 98 HG2 -0.02 0.02 0.00 -0.04 1.46 1.42 2oj3A1 LYS 98 HG3 -0.10 0.01 0.09 -0.04 1.46 1.42 2oj3A1 LYS 98 HD2 -0.30 -0.03 0.07 -0.04 1.69 1.38 2oj3A1 LYS 98 HD3 0.06 -0.01 0.05 -0.04 1.68 1.74 2oj3A1 LYS 98 HE2 0.08 0.00 0.04 -0.04 2.99 3.07 2oj3A1 LYS 98 HE3 0.14 0.07 0.08 -0.04 2.99 3.24