============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 13 0.840 19.397 32.974 26.768 -99.200 -91.000 PHE 17 1.000 5.807 29.561 29.371 -99.200 -91.000 TYR 44 0.840 10.515 26.306 33.049 -99.200 -91.000 HIS 57 0.900 13.903 15.174 33.392 -99.200 -91.000 HIS 59 0.900 8.396 19.896 41.193 -99.200 -91.000 TYR 61 0.840 7.091 27.128 42.019 -99.200 -91.000 TYR 63 0.840 0.333 20.726 41.558 -99.200 -91.000 TYR 75 0.840 4.919 19.155 31.592 -99.200 -91.000 HIS 93 0.900 5.602 22.877 18.213 -99.200 -91.000 HIS 95 0.900 7.050 16.155 21.117 -99.200 -91.000 PHE 103 1.000 1.354 22.483 19.894 -99.200 -91.000 TYR 107 0.840 11.450 36.331 21.783 -99.200 -91.000 PHE 110 1.000 22.815 37.010 26.759 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ovsA1 GLY -6 HA2 0.02 -0.10 0.14 -0.51 4.01 3.56 2ovsA1 GLY -6 HA3 0.01 -0.01 0.13 -0.51 4.01 3.63 2ovsA1 LEU -5 H 0.02 0.03 0.05 -0.55 8.37 7.92 2ovsA1 LEU -5 HA 0.03 0.29 0.48 -0.75 4.35 4.40 2ovsA1 LEU -5 HB2 0.03 -0.06 -0.00 -0.04 1.64 1.57 2ovsA1 LEU -5 HB3 0.04 -0.08 -0.20 -0.04 1.64 1.35 2ovsA1 LEU -5 HG 0.07 0.14 -0.52 -0.04 1.64 1.29 2ovsA1 LEU -5 HD13 0.08 0.00 -0.39 -0.04 0.93 0.58 2ovsA1 LEU -5 HD23 0.08 -0.02 -0.14 -0.04 0.89 0.77 2ovsA1 VAL -4 H 0.02 0.44 0.35 -0.55 8.24 8.50 2ovsA1 VAL -4 HA 0.01 0.11 0.73 -0.75 4.13 4.22 2ovsA1 VAL -4 HB 0.01 0.01 0.05 -0.04 2.12 2.14 2ovsA1 VAL -4 HG13 0.01 -0.01 -0.28 -0.04 0.97 0.65 2ovsA1 VAL -4 HG23 0.01 0.05 -0.06 -0.04 0.95 0.91 2ovsA1 PRO -3 HA 0.01 0.27 0.47 -0.51 4.44 4.68 2ovsA1 PRO -3 HB2 0.00 -0.01 0.07 -0.04 2.28 2.30 2ovsA1 PRO -3 HB3 0.00 -0.01 0.02 -0.04 2.02 1.98 2ovsA1 PRO -3 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 2ovsA1 PRO -3 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 2ovsA1 PRO -3 HD2 0.00 0.10 0.19 -0.04 3.68 3.94 2ovsA1 PRO -3 HD3 0.01 0.12 0.22 -0.04 3.65 3.96 2ovsA1 ARG -2 H 0.01 0.69 0.48 -0.55 8.46 9.09 2ovsA1 ARG -2 HA 0.00 0.03 0.61 -0.75 4.34 4.23 2ovsA1 ARG -2 HB2 0.01 0.03 -0.07 -0.04 1.90 1.82 2ovsA1 ARG -2 HB3 0.00 -0.00 0.07 -0.04 1.80 1.83 2ovsA1 ARG -2 HG2 0.00 -0.06 -0.04 -0.04 1.67 1.53 2ovsA1 ARG -2 HG3 0.01 0.07 -0.89 -0.04 1.67 0.82 2ovsA1 ARG -2 HD2 0.01 -0.01 -0.10 -0.04 3.22 3.08 2ovsA1 ARG -2 HD3 0.01 -0.03 -0.15 -0.04 3.22 3.02 2ovsA1 GLY -1 H 0.00 0.11 0.16 -0.55 8.43 8.15 2ovsA1 GLY -1 HA2 -0.00 0.17 0.72 -0.51 4.01 4.39 2ovsA1 GLY -1 HA3 -0.00 -0.00 0.40 -0.51 4.01 3.89 2ovsA1 SER 0 H -0.01 0.30 0.14 -0.55 8.46 8.36 2ovsA1 SER 0 HA -0.02 0.07 0.08 -0.75 4.49 3.87 2ovsA1 SER 0 HB2 -0.02 -0.05 0.06 -0.04 3.95 3.90 2ovsA1 SER 0 HB3 -0.03 -0.01 0.00 -0.04 3.93 3.85 2ovsA1 ILE 2 HA 0.00 -0.11 0.16 -0.75 4.18 3.48 2ovsA1 ILE 2 HB 0.00 0.20 -0.08 -0.04 1.89 1.98 2ovsA1 ILE 2 HG12 0.00 -0.09 0.06 -0.04 1.49 1.42 2ovsA1 ILE 2 HG13 0.00 -0.04 0.06 -0.04 1.21 1.19 2ovsA1 ILE 2 HG23 -0.00 -0.02 0.02 -0.04 0.93 0.90 2ovsA1 ILE 2 HD13 0.00 -0.02 0.11 -0.04 0.88 0.92 2ovsA1 LYS 4 HA 0.02 -0.10 0.09 -0.75 4.32 3.58 2ovsA1 LYS 4 HB2 -0.26 -0.03 0.00 -0.04 1.87 1.54 2ovsA1 LYS 4 HB3 -0.13 -0.05 0.07 -0.04 1.79 1.64 2ovsA1 LYS 4 HG2 -0.11 -0.05 0.17 -0.04 1.46 1.44 2ovsA1 LYS 4 HG3 -0.15 0.11 0.17 -0.04 1.46 1.54 2ovsA1 LYS 4 HD2 -0.35 -0.06 0.04 -0.04 1.69 1.28 2ovsA1 LYS 4 HD3 -0.25 -0.07 0.06 -0.04 1.68 1.37 2ovsA1 LYS 4 HE2 -0.62 0.38 0.09 -0.04 2.99 2.80 2ovsA1 LYS 4 HE3 -1.90 -0.03 -0.03 -0.04 2.99 0.98 2ovsA1 ASP 5 H 0.08 -0.01 0.11 -0.55 8.40 8.04 2ovsA1 ASP 5 HA 0.17 0.13 0.54 -0.75 4.63 4.72 2ovsA1 ASP 5 HB2 0.08 -0.12 0.19 -0.04 2.71 2.82 2ovsA1 ASP 5 HB3 0.09 -0.08 0.13 -0.04 2.70 2.80 2ovsA1 GLY 6 H 0.17 0.56 0.45 -0.55 8.43 9.07 2ovsA1 GLY 6 HA2 0.02 -0.14 0.40 -0.51 4.01 3.79 2ovsA1 GLY 6 HA3 0.06 0.25 0.78 -0.51 4.01 4.59 2ovsA1 ILE 7 H -0.38 0.62 0.40 -0.55 8.25 8.34 2ovsA1 ILE 7 HA 0.03 0.24 1.14 -0.75 4.18 4.83 2ovsA1 ILE 7 HB -0.19 -0.06 0.15 -0.04 1.89 1.75 2ovsA1 ILE 7 HG12 -0.03 0.00 -0.09 -0.04 1.49 1.32 2ovsA1 ILE 7 HG13 -0.10 0.05 -0.06 -0.04 1.21 1.05 2ovsA1 ILE 7 HG23 -0.03 0.00 0.00 -0.04 0.93 0.87 2ovsA1 ILE 7 HD13 -0.06 -0.01 -0.03 -0.04 0.88 0.74 2ovsA1 TYR 8 H 0.18 0.80 0.50 -0.55 8.29 9.23 2ovsA1 TYR 8 HA -0.10 0.18 1.11 -0.75 4.56 5.00 2ovsA1 TYR 8 HB2 0.01 -0.07 -0.03 -0.04 3.06 2.94 2ovsA1 TYR 8 HB3 -0.02 0.01 -0.10 -0.04 2.98 2.83 2ovsA1 TYR 8 HD2 0.04 -0.03 -0.43 -0.04 7.15 6.69 2ovsA1 TYR 8 HE2 0.16 0.05 -0.21 -0.04 6.85 6.80 2ovsA1 SER 9 H 0.06 0.63 0.38 -0.55 8.46 8.98 2ovsA1 SER 9 HA 0.06 0.15 0.87 -0.75 4.49 4.81 2ovsA1 SER 9 HB2 0.01 0.01 0.13 -0.04 3.95 4.05 2ovsA1 SER 9 HB3 0.03 -0.02 0.17 -0.04 3.93 4.06 2ovsA1 ILE 10 H 0.10 0.69 0.38 -0.55 8.25 8.87 2ovsA1 ILE 10 HA 0.04 0.38 1.15 -0.75 4.18 5.00 2ovsA1 ILE 10 HB 0.15 -0.04 -0.43 -0.04 1.89 1.53 2ovsA1 ILE 10 HG12 0.08 0.06 -0.17 -0.04 1.49 1.42 2ovsA1 ILE 10 HG13 0.01 0.06 -0.11 -0.04 1.21 1.13 2ovsA1 ILE 10 HG23 0.35 -0.06 -0.34 -0.04 0.93 0.84 2ovsA1 ILE 10 HD13 0.01 -0.02 -0.30 -0.04 0.88 0.54 2ovsA1 ILE 11 H 0.13 0.71 0.41 -0.55 8.25 8.96 2ovsA1 ILE 11 HA -0.16 0.20 1.04 -0.75 4.18 4.51 2ovsA1 ILE 11 HB 0.17 -0.03 0.14 -0.04 1.89 2.13 2ovsA1 ILE 11 HG12 0.02 0.03 -0.02 -0.04 1.49 1.48 2ovsA1 ILE 11 HG13 0.11 -0.07 -0.43 -0.04 1.21 0.78 2ovsA1 ILE 11 HG23 -0.05 0.00 0.04 -0.04 0.93 0.88 2ovsA1 ILE 11 HD13 0.14 -0.00 -0.05 -0.04 0.88 0.93 2ovsA1 PHE 12 H -0.62 0.63 0.40 -0.55 8.34 8.19 2ovsA1 PHE 12 HA 0.05 0.34 1.07 -0.75 4.62 5.33 2ovsA1 PHE 12 HB2 0.00 -0.02 -0.11 -0.04 3.15 2.98 2ovsA1 PHE 12 HB3 0.00 0.02 -0.23 -0.04 3.06 2.81 2ovsA1 PHE 12 HD2 0.00 0.02 -0.40 -0.04 7.28 6.87 2ovsA1 PHE 12 HE2 0.06 -0.01 -0.33 -0.04 7.38 7.06 2ovsA1 PHE 12 HZ 0.08 -0.01 -0.19 -0.04 7.32 7.16 2ovsA1 ILE 13 H 0.19 0.51 0.39 -0.55 8.25 8.79 2ovsA1 ILE 13 HA 0.09 0.30 1.03 -0.75 4.18 4.85 2ovsA1 ILE 13 HB 0.04 -0.01 -0.09 -0.04 1.89 1.79 2ovsA1 ILE 13 HG12 0.05 0.16 -0.10 -0.04 1.49 1.56 2ovsA1 ILE 13 HG13 0.03 0.02 -0.25 -0.04 1.21 0.96 2ovsA1 ILE 13 HG23 0.11 0.01 0.03 -0.04 0.93 1.03 2ovsA1 ILE 13 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.79 2ovsA1 SER 14 H 0.05 0.50 0.32 -0.55 8.46 8.78 2ovsA1 SER 14 HA -0.04 0.33 1.04 -0.75 4.49 5.06 2ovsA1 SER 14 HB2 -0.14 -0.06 0.20 -0.04 3.95 3.91 2ovsA1 SER 14 HB3 -0.01 -0.06 -0.05 -0.04 3.93 3.77 2ovsA1 ASN 15 H -0.53 0.36 0.36 -0.55 8.53 8.17 2ovsA1 ASN 15 HA -0.35 0.10 0.50 -0.75 4.76 4.26 2ovsA1 ASN 15 HB2 -0.43 0.04 0.16 -0.04 2.88 2.61 2ovsA1 ASN 15 HB3 -1.94 0.01 0.21 -0.04 2.79 1.03 2ovsA1 ASN 15 HD21 -0.18 -0.02 0.05 -0.04 7.03 6.84 2ovsA1 ASN 15 HD22 -0.19 0.01 -0.07 -0.04 7.74 7.46 2ovsA1 GLU 16 H -0.17 0.04 -0.13 -0.55 8.60 7.80 2ovsA1 GLU 16 HA -0.07 0.13 0.49 -0.75 4.29 4.08 2ovsA1 GLU 16 HB2 -0.09 -0.00 0.13 -0.04 2.09 2.09 2ovsA1 GLU 16 HB3 -0.05 0.02 -0.01 -0.04 1.99 1.91 2ovsA1 GLU 16 HG2 -0.05 0.00 -0.04 -0.04 2.34 2.21 2ovsA1 GLU 16 HG3 -0.05 0.02 0.06 -0.04 2.34 2.32 2ovsA1 ASP 17 H -0.06 0.39 -0.70 -0.55 8.40 7.48 2ovsA1 ASP 17 HA 0.00 0.08 0.27 -0.75 4.63 4.23 2ovsA1 ASP 17 HB2 -0.00 0.02 -0.17 -0.04 2.71 2.51 2ovsA1 ASP 17 HB3 -0.01 0.25 0.15 -0.04 2.70 3.04 2ovsA1 SER 18 H -0.01 -0.01 -0.04 -0.55 8.46 7.86 2ovsA1 SER 18 HA -0.00 0.18 0.85 -0.75 4.49 4.77 2ovsA1 SER 18 HB2 0.01 0.01 0.13 -0.04 3.95 4.06 2ovsA1 SER 18 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 2ovsA1 CYS 19 H -0.02 0.18 0.21 -0.55 8.50 8.33 2ovsA1 CYS 19 HA -0.02 0.33 1.27 -0.75 4.58 5.40 2ovsA1 CYS 19 HB2 -0.06 -0.04 0.07 -0.04 2.97 2.90 2ovsA1 CYS 19 HB3 -0.11 0.06 0.15 -0.04 2.97 3.03 2ovsA1 GLY 20 H -0.56 0.62 0.45 -0.55 8.43 8.40 2ovsA1 GLY 20 HA2 -0.23 0.12 0.67 -0.51 4.01 4.06 2ovsA1 GLY 20 HA3 -0.42 -0.03 0.34 -0.51 4.01 3.39 2ovsA1 GLU 21 H -0.18 0.21 0.30 -0.55 8.60 8.38 2ovsA1 GLU 21 HA -0.29 0.27 0.98 -0.75 4.29 4.50 2ovsA1 GLU 21 HB2 -0.06 -0.08 0.13 -0.04 2.09 2.04 2ovsA1 GLU 21 HB3 -0.02 0.11 0.23 -0.04 1.99 2.26 2ovsA1 GLU 21 HG2 -0.11 0.07 0.20 -0.04 2.34 2.46 2ovsA1 GLU 21 HG3 -0.17 -0.12 -0.35 -0.04 2.34 1.66 2ovsA1 GLY 22 H 0.13 0.71 0.40 -0.55 8.43 9.12 2ovsA1 GLY 22 HA2 0.14 0.07 0.70 -0.51 4.01 4.41 2ovsA1 GLY 22 HA3 0.32 0.02 0.40 -0.51 4.01 4.24 2ovsA1 ILE 23 H 0.14 0.53 0.45 -0.55 8.25 8.82 2ovsA1 ILE 23 HA 0.10 0.30 1.11 -0.75 4.18 4.93 2ovsA1 ILE 23 HB 0.04 -0.03 0.11 -0.04 1.89 1.96 2ovsA1 ILE 23 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 2ovsA1 ILE 23 HG13 0.03 0.20 0.16 -0.04 1.21 1.57 2ovsA1 ILE 23 HG23 0.02 -0.03 -0.12 -0.04 0.93 0.76 2ovsA1 ILE 23 HD13 0.03 0.03 -0.05 -0.04 0.88 0.85 2ovsA1 LEU 24 H 0.12 0.70 0.39 -0.55 8.37 9.03 2ovsA1 LEU 24 HA 0.11 0.16 0.98 -0.75 4.35 4.85 2ovsA1 LEU 24 HB2 0.11 -0.06 -0.24 -0.04 1.64 1.42 2ovsA1 LEU 24 HB3 0.06 0.04 -0.14 -0.04 1.64 1.56 2ovsA1 LEU 24 HG 0.11 -0.07 -0.25 -0.04 1.64 1.39 2ovsA1 LEU 24 HD13 -0.09 0.01 -0.25 -0.04 0.93 0.56 2ovsA1 LEU 24 HD23 0.13 0.01 -0.19 -0.04 0.89 0.80 2ovsA1 ILE 25 H 0.07 0.83 0.42 -0.55 8.25 9.02 2ovsA1 ILE 25 HA 0.12 0.33 1.29 -0.75 4.18 5.17 2ovsA1 ILE 25 HB 0.03 -0.01 0.21 -0.04 1.89 2.08 2ovsA1 ILE 25 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.38 2ovsA1 ILE 25 HG13 0.02 0.04 -0.03 -0.04 1.21 1.21 2ovsA1 ILE 25 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.74 2ovsA1 ILE 25 HD13 0.02 -0.08 -0.24 -0.04 0.88 0.53 2ovsA1 LYS 26 H 0.19 0.68 0.35 -0.55 8.42 9.09 2ovsA1 LYS 26 HA 0.06 0.14 1.05 -0.75 4.32 4.81 2ovsA1 LYS 26 HB2 0.05 -0.02 -0.05 -0.04 1.87 1.80 2ovsA1 LYS 26 HB3 0.24 0.09 0.19 -0.04 1.79 2.27 2ovsA1 LYS 26 HG2 0.09 0.01 -0.40 -0.04 1.46 1.13 2ovsA1 LYS 26 HG3 0.05 -0.10 -0.16 -0.04 1.46 1.20 2ovsA1 LYS 26 HD2 0.01 -0.08 -0.10 -0.04 1.69 1.48 2ovsA1 LYS 26 HD3 0.10 0.24 -0.15 -0.04 1.68 1.84 2ovsA1 LYS 26 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.89 2ovsA1 LYS 26 HE3 0.02 0.08 -0.13 -0.04 2.99 2.92 2ovsA1 ASN 27 H 0.04 0.11 0.05 -0.55 8.53 8.18 2ovsA1 ASN 27 HA 0.05 0.18 0.99 -0.75 4.76 5.22 2ovsA1 ASN 27 HB2 0.03 0.01 0.00 -0.04 2.88 2.88 2ovsA1 ASN 27 HB3 0.02 -0.18 0.20 -0.04 2.79 2.79 2ovsA1 ASN 27 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 2ovsA1 ASN 27 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.70 2ovsA1 GLY 28 H 0.02 0.04 0.08 -0.55 8.43 8.03 2ovsA1 GLY 28 HA2 0.02 0.27 0.91 -0.51 4.01 4.71 2ovsA1 GLY 28 HA3 0.02 -0.06 0.42 -0.51 4.01 3.88 2ovsA1 ASN 29 H 0.01 0.12 0.12 -0.55 8.53 8.23 2ovsA1 ASN 29 HA 0.01 0.28 0.62 -0.75 4.76 4.92 2ovsA1 ASN 29 HB2 0.01 -0.03 0.15 -0.04 2.88 2.96 2ovsA1 ASN 29 HB3 0.01 0.09 0.18 -0.04 2.79 3.03 2ovsA1 ASN 29 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 2ovsA1 ASN 29 HD22 0.01 -0.05 0.02 -0.04 7.74 7.68 2ovsA1 ILE 31 HA 0.03 0.13 0.45 -0.75 4.18 4.04 2ovsA1 ILE 31 HB 0.01 -0.02 0.02 -0.04 1.89 1.86 2ovsA1 ILE 31 HG12 0.01 0.04 -0.12 -0.04 1.49 1.37 2ovsA1 ILE 31 HG13 0.00 -0.03 -0.61 -0.04 1.21 0.54 2ovsA1 ILE 31 HG23 0.03 -0.03 -0.31 -0.04 0.93 0.58 2ovsA1 ILE 31 HD13 -0.04 -0.00 -0.20 -0.04 0.88 0.61 2ovsA1 THR 32 H 0.04 0.51 0.39 -0.55 8.28 8.67 2ovsA1 THR 32 HA 0.02 0.33 1.20 -0.75 4.39 5.19 2ovsA1 THR 32 HB -0.02 -0.02 0.07 -0.04 4.32 4.30 2ovsA1 THR 32 HG23 -0.01 0.00 0.03 -0.04 1.22 1.21 2ovsA1 GLY 33 H -0.09 0.57 0.47 -0.55 8.43 8.84 2ovsA1 GLY 33 HA2 -0.06 0.04 0.49 -0.51 4.01 3.98 2ovsA1 GLY 33 HA3 0.03 0.11 0.57 -0.51 4.01 4.22 2ovsA1 GLY 34 H -0.17 0.52 0.42 -0.55 8.43 8.66 2ovsA1 GLY 34 HA2 -1.08 0.01 0.50 -0.51 4.01 2.94 2ovsA1 GLY 34 HA3 -0.28 0.11 0.73 -0.51 4.01 4.06 2ovsA1 ASP 35 H 0.04 0.64 0.42 -0.55 8.40 8.96 2ovsA1 ASP 35 HA 0.12 0.19 0.90 -0.75 4.63 5.09 2ovsA1 ASP 35 HB2 0.18 -0.06 0.37 -0.04 2.71 3.17 2ovsA1 ASP 35 HB3 0.36 0.14 0.09 -0.04 2.70 3.25 2ovsA1 ILE 36 H 0.07 0.20 0.23 -0.55 8.25 8.21 2ovsA1 ILE 36 HA 0.12 0.15 0.42 -0.75 4.18 4.10 2ovsA1 ILE 36 HB -0.01 0.03 0.12 -0.04 1.89 1.98 2ovsA1 ILE 36 HG12 0.01 0.04 0.09 -0.04 1.49 1.59 2ovsA1 ILE 36 HG13 0.04 -0.02 0.22 -0.04 1.21 1.41 2ovsA1 ILE 36 HG23 0.04 0.01 0.07 -0.04 0.93 1.02 2ovsA1 ILE 36 HD13 -0.00 -0.03 0.01 -0.04 0.88 0.81 2ovsA1 ALA 37 H -0.06 -0.13 -0.37 -0.55 8.40 7.30 2ovsA1 ALA 37 HA -0.82 0.25 1.12 -0.75 4.34 4.14 2ovsA1 ALA 37 HB3 -0.20 0.02 -0.00 -0.04 1.41 1.19 2ovsA1 SER 38 H -0.00 0.01 0.14 -0.55 8.46 8.06 2ovsA1 SER 38 HA 0.08 0.29 1.11 -0.75 4.49 5.22 2ovsA1 SER 38 HB2 0.17 -0.07 -0.10 -0.04 3.95 3.91 2ovsA1 SER 38 HB3 0.07 0.10 -0.12 -0.04 3.93 3.94 2ovsA1 VAL 39 H 0.15 0.65 0.41 -0.55 8.24 8.90 2ovsA1 VAL 39 HA -0.45 0.16 1.13 -0.75 4.13 4.22 2ovsA1 VAL 39 HB -0.13 0.11 0.21 -0.04 2.12 2.26 2ovsA1 VAL 39 HG13 -0.10 -0.02 -0.07 -0.04 0.97 0.75 2ovsA1 VAL 39 HG23 0.10 -0.00 0.02 -0.04 0.95 1.03 2ovsA1 TYR 40 H -0.49 0.59 0.26 -0.55 8.29 8.11 2ovsA1 TYR 40 HA -0.03 0.36 1.10 -0.75 4.56 5.24 2ovsA1 TYR 40 HB2 -0.05 0.04 -0.28 -0.04 3.06 2.73 2ovsA1 TYR 40 HB3 -0.10 0.00 -0.15 -0.04 2.98 2.70 2ovsA1 TYR 40 HD2 -0.06 0.06 -0.41 -0.04 7.15 6.70 2ovsA1 TYR 40 HE2 -0.02 0.02 -0.23 -0.04 6.85 6.59 2ovsA1 GLN 41 H 0.11 0.50 0.31 -0.55 8.47 8.84 2ovsA1 GLN 41 HA 0.06 0.50 1.01 -0.75 4.36 5.18 2ovsA1 GLN 41 HB2 0.05 -0.08 0.06 -0.04 2.15 2.14 2ovsA1 GLN 41 HB3 0.04 0.02 0.03 -0.04 2.02 2.07 2ovsA1 GLN 41 HG2 0.00 0.09 0.26 -0.04 2.40 2.71 2ovsA1 GLN 41 HG3 -0.01 -0.07 -0.30 -0.04 2.39 1.98 2ovsA1 GLN 41 HE21 -0.05 -0.03 -0.04 -0.04 6.97 6.81 2ovsA1 GLN 41 HE22 -0.04 -0.02 -0.07 -0.04 7.69 7.51 2ovsA1 GLY 42 H 0.05 0.82 0.45 -0.55 8.43 9.20 2ovsA1 GLY 42 HA2 0.11 -0.01 0.61 -0.51 4.01 4.21 2ovsA1 GLY 42 HA3 0.02 0.07 0.48 -0.51 4.01 4.07 2ovsA1 VAL 43 H 0.03 0.18 0.22 -0.55 8.24 8.11 2ovsA1 VAL 43 HA 0.01 0.49 1.13 -0.75 4.13 5.01 2ovsA1 VAL 43 HB 0.02 -0.07 0.06 -0.04 2.12 2.09 2ovsA1 VAL 43 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 2ovsA1 VAL 43 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.72 2ovsA1 LEU 44 H 0.00 0.91 0.24 -0.55 8.37 8.98 2ovsA1 LEU 44 HA -0.01 -0.09 0.39 -0.75 4.35 3.89 2ovsA1 LEU 44 HB2 0.00 -0.07 0.22 -0.04 1.64 1.75 2ovsA1 LEU 44 HB3 -0.00 -0.00 -0.03 -0.04 1.64 1.57 2ovsA1 LEU 44 HG -0.01 -0.04 -0.04 -0.04 1.64 1.51 2ovsA1 LEU 44 HD13 -0.02 0.00 -0.09 -0.04 0.93 0.79 2ovsA1 LEU 44 HD23 0.00 0.02 -0.03 -0.04 0.89 0.85 2ovsA1 SER 45 H -0.01 -0.01 0.24 -0.55 8.46 8.14 2ovsA1 GLU 46 H -0.00 0.11 0.13 -0.55 8.60 8.29 2ovsA1 GLU 46 HA 0.00 -0.05 0.43 -0.75 4.29 3.91 2ovsA1 GLU 46 HB2 0.00 -0.02 -0.14 -0.04 2.09 1.89 2ovsA1 GLU 46 HB3 0.00 0.42 0.39 -0.04 1.99 2.76 2ovsA1 GLU 46 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 2ovsA1 GLU 46 HG3 0.00 -0.01 -0.10 -0.04 2.34 2.19 2ovsA1 ASP 47 H 0.00 0.11 0.13 -0.55 8.40 8.10 2ovsA1 GLU 48 H 0.00 0.06 -0.33 -0.55 8.60 7.78 2ovsA1 GLU 48 HA 0.01 0.14 0.57 -0.75 4.29 4.24 2ovsA1 GLU 48 HB2 0.00 -0.01 -0.26 -0.04 2.09 1.79 2ovsA1 GLU 48 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 2ovsA1 GLU 48 HG2 0.01 0.08 -0.02 -0.04 2.34 2.37 2ovsA1 GLU 48 HG3 0.01 0.06 -0.48 -0.04 2.34 1.89 2ovsA1 ASP 49 H 0.00 0.17 0.09 -0.55 8.40 8.12 2ovsA1 ASP 49 HA -0.00 0.06 0.54 -0.75 4.63 4.46 2ovsA1 ASP 49 HB2 -0.00 -0.01 0.15 -0.04 2.71 2.81 2ovsA1 ASP 49 HB3 -0.02 0.05 -0.05 -0.04 2.70 2.65 2ovsA1 ILE 50 H -0.02 0.20 0.24 -0.55 8.25 8.12 2ovsA1 ILE 50 HA -0.02 0.11 0.54 -0.75 4.18 4.05 2ovsA1 ILE 50 HB -0.03 0.26 0.25 -0.04 1.89 2.33 2ovsA1 ILE 50 HG12 -0.01 -1.15 0.30 -0.04 1.49 0.60 2ovsA1 ILE 50 HG13 -0.01 0.01 0.22 -0.04 1.21 1.39 2ovsA1 ILE 50 HG23 -0.04 0.04 -0.20 -0.04 0.93 0.69 2ovsA1 ILE 50 HD13 -0.01 0.08 0.01 -0.04 0.88 0.92 2ovsA1 ILE 51 H -0.05 0.21 0.32 -0.55 8.25 8.18 2ovsA1 ILE 51 HA -0.14 0.20 0.94 -0.75 4.18 4.43 2ovsA1 ILE 51 HB -0.10 -0.01 0.16 -0.04 1.89 1.89 2ovsA1 ILE 51 HG12 -0.04 0.32 -0.03 -0.04 1.49 1.70 2ovsA1 ILE 51 HG13 -0.04 -0.04 -0.01 -0.04 1.21 1.08 2ovsA1 ILE 51 HG23 -0.43 -0.02 -0.17 -0.04 0.93 0.27 2ovsA1 ILE 51 HD13 -0.07 -0.01 -0.17 -0.04 0.88 0.59 2ovsA1 LEU 52 H -0.20 0.61 0.31 -0.55 8.37 8.55 2ovsA1 LEU 52 HA -0.10 0.25 0.83 -0.75 4.35 4.58 2ovsA1 LEU 52 HB2 -0.12 0.03 -0.11 -0.04 1.64 1.40 2ovsA1 LEU 52 HB3 -0.14 -0.15 0.04 -0.04 1.64 1.35 2ovsA1 LEU 52 HG -0.08 0.02 -0.25 -0.04 1.64 1.29 2ovsA1 LEU 52 HD13 -0.17 -0.02 -0.28 -0.04 0.93 0.42 2ovsA1 LEU 52 HD23 0.03 0.03 -0.37 -0.04 0.89 0.54 2ovsA1 HIS 53 H 0.00 0.84 0.37 -0.55 8.41 9.09 2ovsA1 HIS 53 HA -0.07 0.11 0.80 -0.75 4.63 4.72 2ovsA1 HIS 53 HB2 -0.01 0.03 0.23 -0.04 3.26 3.47 2ovsA1 HIS 53 HB3 -0.02 -0.00 0.03 -0.04 3.20 3.17 2ovsA1 HIS 53 HD2 -0.01 0.13 0.08 -0.04 6.97 7.11 2ovsA1 HIS 53 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.63 2ovsA1 VAL 54 H -0.23 0.84 0.48 -0.55 8.24 8.78 2ovsA1 VAL 54 HA -0.01 0.24 1.02 -0.75 4.13 4.62 2ovsA1 VAL 54 HB -1.34 -0.06 0.08 -0.04 2.12 0.76 2ovsA1 VAL 54 HG13 -0.25 -0.03 -0.20 -0.04 0.97 0.45 2ovsA1 VAL 54 HG23 -0.32 0.02 -0.21 -0.04 0.95 0.40 2ovsA1 HIS 55 H 0.09 0.79 0.36 -0.55 8.41 9.11 2ovsA1 HIS 55 HA -0.01 0.07 1.02 -0.75 4.63 4.95 2ovsA1 HIS 55 HB2 0.01 0.02 -0.10 -0.04 3.26 3.16 2ovsA1 HIS 55 HB3 0.01 0.02 0.10 -0.04 3.20 3.29 2ovsA1 HIS 55 HD2 0.10 -0.13 -0.26 -0.04 6.97 6.63 2ovsA1 HIS 55 HE1 0.08 -0.05 0.01 -0.04 7.75 7.75 2ovsA1 ARG 56 H -0.31 0.12 0.05 -0.55 8.46 7.77 2ovsA1 ARG 56 HA -0.24 0.11 0.67 -0.75 4.34 4.13 2ovsA1 ARG 56 HB2 -0.29 -0.04 -0.01 -0.04 1.90 1.52 2ovsA1 ARG 56 HB3 -0.42 -0.01 -0.00 -0.04 1.80 1.33 2ovsA1 ARG 56 HG2 -1.72 -0.03 -0.16 -0.04 1.67 -0.28 2ovsA1 ARG 56 HG3 -0.97 -0.04 -0.30 -0.04 1.67 0.33 2ovsA1 ARG 56 HD2 -0.40 0.13 -0.06 -0.04 3.22 2.85 2ovsA1 ARG 56 HD3 -0.29 -0.13 -0.09 -0.04 3.22 2.67 2ovsA1 TYR 57 H -0.37 0.86 0.47 -0.55 8.29 8.70 2ovsA1 TYR 57 HA 0.02 0.17 0.88 -0.75 4.56 4.87 2ovsA1 TYR 57 HB2 0.11 -0.03 0.10 -0.04 3.06 3.20 2ovsA1 TYR 57 HB3 0.16 0.01 -0.20 -0.04 2.98 2.91 2ovsA1 TYR 57 HD2 0.03 -0.05 -0.22 -0.04 7.15 6.86 2ovsA1 TYR 57 HE2 -0.02 0.03 -0.22 -0.04 6.85 6.61 2ovsA1 ASN 58 H -0.46 0.24 0.21 -0.55 8.53 7.97 2ovsA1 ASN 58 HA 0.02 0.15 0.89 -0.75 4.76 5.07 2ovsA1 ASN 58 HB2 -0.25 0.10 0.01 -0.04 2.88 2.71 2ovsA1 ASN 58 HB3 -0.37 0.03 0.34 -0.04 2.79 2.75 2ovsA1 ASN 58 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 2ovsA1 ASN 58 HD22 0.01 0.09 0.06 -0.04 7.74 7.86 2ovsA1 TYR 59 H 0.29 0.22 0.03 -0.55 8.29 8.28 2ovsA1 TYR 59 HA -0.05 0.24 0.58 -0.75 4.56 4.57 2ovsA1 TYR 59 HB2 -0.02 0.02 0.02 -0.04 3.06 3.04 2ovsA1 TYR 59 HB3 -0.02 0.04 0.08 -0.04 2.98 3.04 2ovsA1 TYR 59 HD2 -0.02 0.00 -0.10 -0.04 7.15 6.99 2ovsA1 TYR 59 HE2 -0.03 0.06 -0.26 -0.04 6.85 6.58 2ovsA1 GLU 60 H 0.04 0.06 -0.29 -0.55 8.60 7.87 2ovsA1 GLU 60 HA 0.04 0.11 0.48 -0.75 4.29 4.16 2ovsA1 GLU 60 HB2 0.01 0.03 -0.04 -0.04 2.09 2.05 2ovsA1 GLU 60 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 2ovsA1 GLU 60 HG2 0.04 0.03 -0.02 -0.04 2.34 2.35 2ovsA1 GLU 60 HG3 0.05 -0.10 0.03 -0.04 2.34 2.28 2ovsA1 ILE 61 H -0.04 0.19 -0.48 -0.55 8.25 7.37 2ovsA1 ILE 61 HA -0.02 0.19 0.82 -0.75 4.18 4.41 2ovsA1 ILE 61 HB -0.11 0.10 0.10 -0.04 1.89 1.93 2ovsA1 ILE 61 HG12 -0.03 0.04 -0.05 -0.04 1.49 1.41 2ovsA1 ILE 61 HG13 -0.04 -0.13 -0.28 -0.04 1.21 0.72 2ovsA1 ILE 61 HG23 -0.04 0.02 -0.12 -0.04 0.93 0.75 2ovsA1 ILE 61 HD13 -0.06 0.00 -0.05 -0.04 0.88 0.73 2ovsA1 PRO 62 HA -0.02 0.05 0.43 -0.51 4.44 4.39 2ovsA1 PRO 62 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.19 2ovsA1 PRO 62 HB3 -0.01 0.02 0.06 -0.04 2.02 2.06 2ovsA1 PRO 62 HG2 -0.00 0.04 0.04 -0.04 2.03 2.07 2ovsA1 PRO 62 HG3 0.00 0.07 -0.02 -0.04 2.03 2.04 2ovsA1 PRO 62 HD2 -0.01 0.07 0.16 -0.04 3.68 3.85 2ovsA1 PRO 62 HD3 -0.01 0.26 0.18 -0.04 3.65 4.03 2ovsA1 SER 63 H -0.02 0.10 0.16 -0.55 8.46 8.16 2ovsA1 SER 63 HA -0.01 0.18 0.65 -0.75 4.49 4.56 2ovsA1 SER 63 HB2 -0.03 0.13 0.10 -0.04 3.95 4.10 2ovsA1 SER 63 HB3 -0.02 -0.05 0.19 -0.04 3.93 4.00 2ovsA1 VAL 64 H 0.07 0.19 0.06 -0.55 8.24 8.01 2ovsA1 VAL 64 HA 0.05 0.15 0.29 -0.75 4.13 3.85 2ovsA1 VAL 64 HB 0.26 0.01 -0.04 -0.04 2.12 2.31 2ovsA1 VAL 64 HG13 0.07 -0.03 -0.25 -0.04 0.97 0.72 2ovsA1 VAL 64 HG23 0.18 0.02 -0.28 -0.04 0.95 0.83 2ovsA1 LEU 65 H -0.02 -0.07 -0.42 -0.55 8.37 7.32 2ovsA1 LEU 65 HA -0.10 0.21 0.78 -0.75 4.35 4.48 2ovsA1 LEU 65 HB2 -0.20 -0.09 -0.08 -0.04 1.64 1.23 2ovsA1 LEU 65 HB3 -0.23 0.08 0.02 -0.04 1.64 1.47 2ovsA1 LEU 65 HG -0.08 -0.06 -0.24 -0.04 1.64 1.22 2ovsA1 LEU 65 HD13 -0.29 0.01 -0.18 -0.04 0.93 0.44 2ovsA1 LEU 65 HD23 -0.16 0.03 -0.09 -0.04 0.89 0.62 2ovsA1 ASN 66 H -0.04 0.28 -0.33 -0.55 8.53 7.90 2ovsA1 ASN 66 HA -0.02 -0.07 0.30 -0.75 4.76 4.22 2ovsA1 ASN 66 HB2 -0.05 0.15 -0.20 -0.04 2.88 2.74 2ovsA1 ASN 66 HB3 -0.03 0.01 0.17 -0.04 2.79 2.90 2ovsA1 ASN 66 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 2ovsA1 ASN 66 HD22 -0.02 -0.13 0.07 -0.04 7.74 7.62 2ovsA1 ILE 67 H -0.07 -0.13 -0.25 -0.55 8.25 7.26 2ovsA1 ILE 67 HA -0.06 0.28 0.66 -0.75 4.18 4.30 2ovsA1 ILE 67 HB -0.13 -0.12 0.00 -0.04 1.89 1.61 2ovsA1 ILE 67 HG12 -0.20 0.12 -0.12 -0.04 1.49 1.25 2ovsA1 ILE 67 HG13 -0.30 -0.08 -0.25 -0.04 1.21 0.54 2ovsA1 ILE 67 HG23 -0.04 0.00 -0.24 -0.04 0.93 0.61 2ovsA1 ILE 67 HD13 -0.82 -0.00 -0.09 -0.04 0.88 -0.07 2ovsA1 GLU 68 H 0.03 -0.08 0.02 -0.55 8.60 8.02 2ovsA1 GLU 68 HA 0.17 -0.04 0.28 -0.75 4.29 3.94 2ovsA1 GLU 68 HB2 0.05 0.19 -0.55 -0.04 2.09 1.74 2ovsA1 GLU 68 HB3 0.09 0.02 0.29 -0.04 1.99 2.35 2ovsA1 GLU 68 HG2 0.07 0.03 -0.01 -0.04 2.34 2.38 2ovsA1 GLU 68 HG3 0.21 -0.02 0.03 -0.04 2.34 2.52 2ovsA1 GLN 69 H 0.12 0.17 0.02 -0.55 8.47 8.24 2ovsA1 GLN 69 HA 0.21 0.04 0.31 -0.75 4.36 4.16 2ovsA1 GLN 69 HB2 0.10 -0.09 0.17 -0.04 2.15 2.30 2ovsA1 GLN 69 HB3 0.10 0.30 0.24 -0.04 2.02 2.62 2ovsA1 GLN 69 HG2 0.08 -0.01 -0.56 -0.04 2.40 1.87 2ovsA1 GLN 69 HG3 0.11 0.06 -0.34 -0.04 2.39 2.18 2ovsA1 GLN 69 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.92 2ovsA1 GLN 69 HE22 0.07 0.05 -0.06 -0.04 7.69 7.71 2ovsA1 ASP 70 H 0.12 0.15 0.16 -0.55 8.40 8.27 2ovsA1 ASP 70 HA 0.05 0.07 0.70 -0.75 4.63 4.69 2ovsA1 ASP 70 HB2 0.11 -0.04 0.19 -0.04 2.71 2.93 2ovsA1 ASP 70 HB3 0.10 0.10 0.06 -0.04 2.70 2.92 2ovsA1 TYR 71 H -0.22 0.35 0.34 -0.55 8.29 8.21 2ovsA1 TYR 71 HA 0.03 0.22 0.90 -0.75 4.56 4.96 2ovsA1 TYR 71 HB2 -0.01 -0.06 0.15 -0.04 3.06 3.10 2ovsA1 TYR 71 HB3 0.01 0.08 -0.23 -0.04 2.98 2.79 2ovsA1 TYR 71 HD2 -0.03 0.16 -0.23 -0.04 7.15 7.00 2ovsA1 TYR 71 HE2 -0.08 -0.05 -0.17 -0.04 6.85 6.52 2ovsA1 GLN 72 H 0.21 0.21 0.22 -0.55 8.47 8.56 2ovsA1 GLN 72 HA -0.12 0.37 1.18 -0.75 4.36 5.04 2ovsA1 GLN 72 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 2ovsA1 GLN 72 HB3 -0.12 0.02 -0.04 -0.04 2.02 1.85 2ovsA1 GLN 72 HG2 -0.32 0.04 -0.13 -0.04 2.40 1.95 2ovsA1 GLN 72 HG3 0.05 -0.03 -0.36 -0.04 2.39 2.01 2ovsA1 GLN 72 HE21 0.10 0.01 -0.04 -0.04 6.97 6.99 2ovsA1 GLN 72 HE22 0.13 0.01 -0.10 -0.04 7.69 7.69 2ovsA1 LEU 73 H -0.13 0.68 0.35 -0.55 8.37 8.73 2ovsA1 LEU 73 HA -0.05 0.18 0.83 -0.75 4.35 4.56 2ovsA1 LEU 73 HB2 -0.12 0.02 0.01 -0.04 1.64 1.51 2ovsA1 LEU 73 HB3 -0.10 0.05 -0.21 -0.04 1.64 1.33 2ovsA1 LEU 73 HG 0.19 -0.05 -0.29 -0.04 1.64 1.45 2ovsA1 LEU 73 HD13 -0.14 -0.00 -0.22 -0.04 0.93 0.53 2ovsA1 LEU 73 HD23 0.04 0.01 -0.35 -0.04 0.89 0.55 2ovsA1 VAL 74 H -0.29 0.68 0.25 -0.55 8.24 8.33 2ovsA1 VAL 74 HA -0.14 0.21 0.80 -0.75 4.13 4.25 2ovsA1 VAL 74 HB -0.62 -0.02 0.17 -0.04 2.12 1.61 2ovsA1 VAL 74 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.69 2ovsA1 VAL 74 HG23 -0.16 -0.02 -0.06 -0.04 0.95 0.67 2ovsA1 ILE 75 H -0.09 0.75 0.26 -0.55 8.25 8.63 2ovsA1 ILE 75 HA -0.06 0.13 0.70 -0.75 4.18 4.19 2ovsA1 ILE 75 HB -0.06 -0.02 0.00 -0.04 1.89 1.78 2ovsA1 ILE 75 HG12 -0.07 0.00 -0.21 -0.04 1.49 1.16 2ovsA1 ILE 75 HG13 -0.08 0.02 -0.16 -0.04 1.21 0.95 2ovsA1 ILE 75 HG23 -0.04 0.03 -0.22 -0.04 0.93 0.66 2ovsA1 ILE 75 HD13 -0.11 0.02 -0.43 -0.04 0.88 0.31 2ovsA1 PRO 76 HA 0.02 -0.04 0.42 -0.51 4.44 4.33 2ovsA1 PRO 76 HB2 0.01 0.15 -0.01 -0.04 2.28 2.39 2ovsA1 PRO 76 HB3 0.03 -0.01 0.21 -0.04 2.02 2.20 2ovsA1 PRO 76 HG2 0.04 -0.13 0.17 -0.04 2.03 2.07 2ovsA1 PRO 76 HG3 0.06 0.19 0.27 -0.04 2.03 2.51 2ovsA1 PRO 76 HD2 -0.01 0.07 0.08 -0.04 3.68 3.77 2ovsA1 PRO 76 HD3 -0.02 0.18 0.28 -0.04 3.65 4.05 2ovsA1 LYS 77 H 0.01 0.09 0.23 -0.55 8.42 8.20 2ovsA1 LYS 77 HA -0.00 0.09 0.58 -0.75 4.32 4.23 2ovsA1 LYS 77 HB2 0.00 -0.02 0.18 -0.04 1.87 2.00 2ovsA1 LYS 77 HB3 0.00 0.00 0.13 -0.04 1.79 1.88 2ovsA1 LYS 77 HG2 0.00 0.03 -0.02 -0.04 1.46 1.43 2ovsA1 LYS 77 HG3 -0.00 -0.04 0.15 -0.04 1.46 1.53 2ovsA1 LYS 77 HD2 0.00 -0.05 0.06 -0.04 1.69 1.66 2ovsA1 LYS 77 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 2ovsA1 LYS 77 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2ovsA1 LYS 77 HE3 0.00 0.04 0.00 -0.04 2.99 2.99 2ovsA1 LYS 78 H 0.01 0.06 -0.04 -0.55 8.42 7.89 2ovsA1 LYS 78 HA 0.00 0.26 0.97 -0.75 4.32 4.79 2ovsA1 LYS 78 HB2 0.00 -0.09 0.00 -0.04 1.87 1.74 2ovsA1 LYS 78 HB3 0.00 0.06 -0.09 -0.04 1.79 1.72 2ovsA1 LYS 78 HG2 0.00 0.08 -0.30 -0.04 1.46 1.20 2ovsA1 LYS 78 HG3 0.00 -0.11 -0.34 -0.04 1.46 0.97 2ovsA1 LYS 78 HD2 0.00 -0.04 -0.11 -0.04 1.69 1.50 2ovsA1 LYS 78 HD3 0.00 0.05 -0.24 -0.04 1.68 1.45 2ovsA1 LYS 78 HE2 0.00 0.00 -0.09 -0.04 2.99 2.86 2ovsA1 LYS 78 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.82 2ovsA1 VAL 79 H 0.00 0.83 0.32 -0.55 8.24 8.84 2ovsA1 VAL 79 HA 0.01 0.11 0.91 -0.75 4.13 4.41 2ovsA1 VAL 79 HB -0.00 0.08 -0.10 -0.04 2.12 2.06 2ovsA1 VAL 79 HG13 0.01 0.23 -0.07 -0.04 0.97 1.10 2ovsA1 VAL 79 HG23 -0.01 -0.03 -0.25 -0.04 0.95 0.62 2ovsA1 LEU 80 H 0.03 0.39 0.26 -0.55 8.37 8.50 2ovsA1 LEU 80 HA 0.02 0.09 0.38 -0.75 4.35 4.08 2ovsA1 LEU 80 HB2 0.05 -0.04 0.19 -0.04 1.64 1.79 2ovsA1 LEU 80 HB3 0.03 -0.01 -0.06 -0.04 1.64 1.57 2ovsA1 LEU 80 HG 0.02 -0.02 -0.05 -0.04 1.64 1.56 2ovsA1 LEU 80 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 2ovsA1 LEU 80 HD23 0.01 0.02 -0.18 -0.04 0.89 0.70 2ovsA1 SER 81 H 0.02 0.58 0.30 -0.55 8.46 8.81 2ovsA1 SER 81 HA 0.05 0.12 0.87 -0.75 4.49 4.78 2ovsA1 SER 81 HB2 0.03 0.22 0.15 -0.04 3.95 4.31 2ovsA1 SER 81 HB3 0.02 -0.08 -0.26 -0.04 3.93 3.57 2ovsA1 ASN 82 H 0.05 0.68 0.34 -0.55 8.53 9.06 2ovsA1 ASN 82 HA 0.02 0.24 0.74 -0.75 4.76 5.01 2ovsA1 ASN 82 HB2 0.07 -0.05 0.09 -0.04 2.88 2.95 2ovsA1 ASN 82 HB3 0.04 -0.27 0.13 -0.04 2.79 2.64 2ovsA1 ASN 82 HD21 0.05 0.04 -0.18 -0.04 7.03 6.90 2ovsA1 ASN 82 HD22 0.09 -0.09 -0.12 -0.04 7.74 7.58 2ovsA1 ASP 83 H 0.01 0.13 0.17 -0.55 8.40 8.16 2ovsA1 ASP 83 HA -0.03 0.18 0.38 -0.75 4.63 4.41 2ovsA1 ASP 83 HB2 -0.03 -0.06 0.12 -0.04 2.71 2.69 2ovsA1 ASP 83 HB3 -0.08 0.05 0.08 -0.04 2.70 2.70 2ovsA1 ASN 84 H 0.03 -0.04 -0.14 -0.55 8.53 7.83 2ovsA1 ASN 84 HA 0.02 0.38 1.06 -0.75 4.76 5.47 2ovsA1 ASN 84 HB2 0.07 -0.04 0.03 -0.04 2.88 2.90 2ovsA1 ASN 84 HB3 0.14 0.01 0.20 -0.04 2.79 3.09 2ovsA1 ASN 84 HD21 -0.03 0.01 -0.07 -0.04 7.03 6.90 2ovsA1 ASN 84 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.65 2ovsA1 ASN 85 H 0.09 0.15 -0.10 -0.55 8.53 8.12 2ovsA1 ASN 85 HA 0.08 0.33 1.08 -0.75 4.76 5.50 2ovsA1 ASN 85 HB2 0.15 -0.08 -0.04 -0.04 2.88 2.87 2ovsA1 ASN 85 HB3 0.34 0.04 0.04 -0.04 2.79 3.17 2ovsA1 ASN 85 HD21 0.11 0.06 -0.14 -0.04 7.03 7.02 2ovsA1 ASN 85 HD22 0.09 -0.15 -0.12 -0.04 7.74 7.52 2ovsA1 LEU 86 H -0.02 0.53 0.38 -0.55 8.37 8.71 2ovsA1 LEU 86 HA 0.08 0.23 0.66 -0.75 4.35 4.57 2ovsA1 LEU 86 HB2 0.02 0.06 0.08 -0.04 1.64 1.75 2ovsA1 LEU 86 HB3 0.03 0.14 -0.31 -0.04 1.64 1.46 2ovsA1 LEU 86 HG -0.06 -0.10 -0.30 -0.04 1.64 1.14 2ovsA1 LEU 86 HD13 -0.07 0.02 -0.20 -0.04 0.93 0.63 2ovsA1 LEU 86 HD23 -0.12 0.03 -0.25 -0.04 0.89 0.50 2ovsA1 THR 87 H 0.07 0.54 0.40 -0.55 8.28 8.74 2ovsA1 THR 87 HA 0.12 0.41 1.08 -0.75 4.39 5.25 2ovsA1 THR 87 HB 0.12 0.01 0.15 -0.04 4.32 4.56 2ovsA1 THR 87 HG23 0.23 -0.02 -0.08 -0.04 1.22 1.31 2ovsA1 LEU 88 H 0.08 0.50 0.39 -0.55 8.37 8.80 2ovsA1 LEU 88 HA 0.06 0.06 0.58 -0.75 4.35 4.29 2ovsA1 LEU 88 HB2 0.02 0.04 -0.01 -0.04 1.64 1.65 2ovsA1 LEU 88 HB3 0.02 0.11 0.07 -0.04 1.64 1.80 2ovsA1 LEU 88 HG -0.00 -0.02 -0.39 -0.04 1.64 1.19 2ovsA1 LEU 88 HD13 -0.01 -0.04 -0.17 -0.04 0.93 0.67 2ovsA1 LEU 88 HD23 -0.04 0.01 -0.19 -0.04 0.89 0.63 2ovsA1 HIS 89 H 0.12 0.25 0.21 -0.55 8.41 8.44 2ovsA1 HIS 89 HA 0.03 0.22 0.99 -0.75 4.63 5.12 2ovsA1 HIS 89 HB2 -0.04 -0.02 0.04 -0.04 3.26 3.19 2ovsA1 HIS 89 HB3 -0.03 -0.02 0.19 -0.04 3.20 3.29 2ovsA1 HIS 89 HD2 -0.04 -0.05 -0.20 -0.04 6.97 6.64 2ovsA1 HIS 89 HE1 -2.18 -0.01 -0.10 -0.04 7.75 5.42 2ovsA1 CYS 90 H -0.16 0.71 0.36 -0.55 8.50 8.86 2ovsA1 CYS 90 HA -0.04 0.30 0.99 -0.75 4.58 5.09 2ovsA1 CYS 90 HB2 -0.10 -0.10 -0.01 -0.04 2.97 2.72 2ovsA1 CYS 90 HB3 -0.10 0.03 -0.10 -0.04 2.97 2.75 2ovsA1 HIS 91 H -0.22 0.30 0.27 -0.55 8.41 8.22 2ovsA1 HIS 91 HA 0.04 0.19 1.17 -0.75 4.63 5.28 2ovsA1 HIS 91 HB2 0.11 0.20 0.09 -0.04 3.26 3.62 2ovsA1 HIS 91 HB3 0.09 -0.02 -0.07 -0.04 3.20 3.15 2ovsA1 HIS 91 HD2 0.06 0.05 -0.01 -0.04 6.97 7.03 2ovsA1 HIS 91 HE1 0.02 -0.12 -0.06 -0.04 7.75 7.54 2ovsA1 VAL 92 H 0.09 0.76 0.32 -0.55 8.24 8.86 2ovsA1 VAL 92 HA 0.01 0.14 0.65 -0.75 4.13 4.18 2ovsA1 VAL 92 HB 0.01 0.01 0.12 -0.04 2.12 2.23 2ovsA1 VAL 92 HG13 -0.01 0.05 -0.00 -0.04 0.97 0.97 2ovsA1 VAL 92 HG23 -0.17 0.02 -0.02 -0.04 0.95 0.74 2ovsA1 ARG 93 H -0.01 0.50 0.27 -0.55 8.46 8.67 2ovsA1 ARG 93 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 2ovsA1 ARG 93 HB2 -0.04 0.00 0.00 -0.04 1.90 1.83 2ovsA1 ARG 93 HB3 0.02 -0.00 0.12 -0.04 1.80 1.90 2ovsA1 ARG 93 HG2 0.04 0.04 -0.24 -0.04 1.67 1.47 2ovsA1 ARG 93 HG3 0.02 -0.03 0.01 -0.04 1.67 1.63 2ovsA1 ARG 93 HD2 -0.00 0.00 -0.04 -0.04 3.22 3.14 2ovsA1 ARG 93 HD3 0.02 0.00 -0.04 -0.04 3.22 3.16 2ovsA1 GLY 94 H 0.13 0.08 0.17 -0.55 8.43 8.27 2ovsA1 GLY 94 HA2 0.06 -0.02 0.35 -0.51 4.01 3.89 2ovsA1 GLY 94 HA3 0.05 0.13 0.52 -0.51 4.01 4.19 2ovsA1 ASN 95 H 0.18 0.44 -0.24 -0.55 8.53 8.37 2ovsA1 ASN 95 HA 0.04 0.03 0.50 -0.75 4.76 4.57 2ovsA1 ASN 95 HB2 0.03 0.17 -0.27 -0.04 2.88 2.78 2ovsA1 ASN 95 HB3 0.04 0.00 0.06 -0.04 2.79 2.86 2ovsA1 ASN 95 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.97 2ovsA1 ASN 95 HD22 -0.00 0.07 -0.01 -0.04 7.74 7.76 2ovsA1 GLU 96 H -0.03 0.16 0.07 -0.55 8.60 8.25 2ovsA1 GLU 96 HA -0.23 0.09 0.30 -0.75 4.29 3.70 2ovsA1 GLU 96 HB2 -0.05 0.01 0.01 -0.04 2.09 2.02 2ovsA1 GLU 96 HB3 -0.16 0.05 0.06 -0.04 1.99 1.89 2ovsA1 GLU 96 HG2 -0.14 -0.09 0.09 -0.04 2.34 2.16 2ovsA1 GLU 96 HG3 -0.11 0.04 0.03 -0.04 2.34 2.26 2ovsA1 LYS 97 H 0.05 0.02 -0.41 -0.55 8.42 7.53 2ovsA1 LYS 97 HA 0.23 0.11 0.43 -0.75 4.32 4.34 2ovsA1 LEU 98 H 0.10 0.59 -0.28 -0.55 8.37 8.24 2ovsA1 LEU 98 HA -0.16 0.08 0.85 -0.75 4.35 4.37 2ovsA1 LEU 98 HB2 -0.01 0.09 0.18 -0.04 1.64 1.86 2ovsA1 LEU 98 HB3 -0.08 -0.11 0.12 -0.04 1.64 1.53 2ovsA1 LEU 98 HG -0.16 -0.01 0.02 -0.04 1.64 1.46 2ovsA1 LEU 98 HD13 -0.09 0.01 -0.06 -0.04 0.93 0.75 2ovsA1 LEU 98 HD23 -0.09 -0.00 -0.02 -0.04 0.89 0.74 2ovsA1 PHE 99 H -0.55 0.14 0.23 -0.55 8.34 7.61 2ovsA1 PHE 99 HA -0.08 0.10 0.94 -0.75 4.62 4.82 2ovsA1 PHE 99 HB2 -0.46 0.16 0.11 -0.04 3.15 2.92 2ovsA1 PHE 99 HB3 -0.02 0.08 -0.23 -0.04 3.06 2.85 2ovsA1 PHE 99 HD2 -0.02 0.12 -0.36 -0.04 7.28 6.98 2ovsA1 PHE 99 HE2 0.09 0.01 -0.07 -0.04 7.38 7.36 2ovsA1 PHE 99 HZ 0.08 0.02 -0.01 -0.04 7.32 7.37 2ovsA1 VAL 100 H 0.01 0.74 0.38 -0.55 8.24 8.82 2ovsA1 VAL 100 HA 0.10 0.28 0.96 -0.75 4.13 4.72 2ovsA1 VAL 100 HB 0.04 0.02 -0.15 -0.04 2.12 2.00 2ovsA1 VAL 100 HG13 -0.06 -0.04 -0.34 -0.04 0.97 0.49 2ovsA1 VAL 100 HG23 -0.11 -0.00 -0.15 -0.04 0.95 0.64 2ovsA1 ASP 101 H 0.16 0.61 0.38 -0.55 8.40 9.00 2ovsA1 ASP 101 HA 0.10 0.23 1.07 -0.75 4.63 5.28 2ovsA1 ASP 101 HB2 0.17 -0.01 0.22 -0.04 2.71 3.04 2ovsA1 ASP 101 HB3 0.14 0.03 0.05 -0.04 2.70 2.88 2ovsA1 VAL 102 H 0.09 0.71 0.40 -0.55 8.24 8.90 2ovsA1 VAL 102 HA 0.19 0.29 1.20 -0.75 4.13 5.05 2ovsA1 VAL 102 HB 0.03 -0.03 -0.00 -0.04 2.12 2.08 2ovsA1 VAL 102 HG13 0.08 0.00 -0.30 -0.04 0.97 0.71 2ovsA1 VAL 102 HG23 -0.00 -0.01 -0.31 -0.04 0.95 0.58 2ovsA1 TYR 103 H 0.22 0.70 0.43 -0.55 8.29 9.09 2ovsA1 TYR 103 HA 0.06 0.30 1.12 -0.75 4.56 5.28 2ovsA1 TYR 103 HB2 0.05 -0.03 0.06 -0.04 3.06 3.10 2ovsA1 TYR 103 HB3 0.05 -0.04 0.20 -0.04 2.98 3.15 2ovsA1 TYR 103 HD2 0.05 -0.02 -0.04 -0.04 7.15 7.11 2ovsA1 TYR 103 HE2 0.05 -0.05 -0.06 -0.04 6.85 6.75 2ovsA1 ALA 104 H -0.31 0.76 0.38 -0.55 8.40 8.68 2ovsA1 ALA 104 HA -0.19 0.30 1.10 -0.75 4.34 4.79 2ovsA1 ALA 104 HB3 -0.11 -0.01 -0.11 -0.04 1.41 1.13 2ovsA1 LYS 105 H -0.07 0.58 0.32 -0.55 8.42 8.70 2ovsA1 LYS 105 HA -0.02 0.25 1.05 -0.75 4.32 4.85 2ovsA1 LYS 105 HB2 -0.11 -0.05 -0.05 -0.04 1.87 1.62 2ovsA1 LYS 105 HB3 0.00 -0.09 0.15 -0.04 1.79 1.82 2ovsA1 LYS 105 HG2 0.06 0.17 -0.16 -0.04 1.46 1.49 2ovsA1 LYS 105 HG3 0.12 0.04 0.08 -0.04 1.46 1.67 2ovsA1 LYS 105 HD2 0.24 -0.05 -0.03 -0.04 1.69 1.81 2ovsA1 LYS 105 HD3 0.10 -0.05 -0.02 -0.04 1.68 1.66 2ovsA1 LYS 105 HE2 0.14 -0.01 -0.01 -0.04 2.99 3.06 2ovsA1 LYS 105 HE3 0.10 -0.06 -0.01 -0.04 2.99 2.98 2ovsA1 PHE 106 H 0.22 0.73 0.27 -0.55 8.34 9.01 2ovsA1 PHE 106 HA -0.76 0.02 0.46 -0.75 4.62 3.58 2ovsA1 PHE 106 HB2 -0.13 0.07 0.10 -0.04 3.15 3.14 2ovsA1 PHE 106 HB3 -0.10 -0.06 0.18 -0.04 3.06 3.03 2ovsA1 PHE 106 HD2 -0.59 0.01 -0.22 -0.04 7.28 6.43 2ovsA1 PHE 106 HE2 -0.13 0.11 -0.25 -0.04 7.38 7.07 2ovsA1 PHE 106 HZ -0.09 -0.05 -0.22 -0.04 7.32 6.93 2ovsA1 ILE 107 H -0.87 0.65 0.52 -0.55 8.25 8.01 2ovsA1 ILE 107 HA -0.21 0.16 1.00 -0.75 4.18 4.38 2ovsA1 ILE 107 HB -0.31 0.05 0.12 -0.04 1.89 1.71 2ovsA1 ILE 107 HG12 -0.08 -0.02 -0.02 -0.04 1.49 1.32 2ovsA1 ILE 107 HG13 -0.14 0.07 -0.00 -0.04 1.21 1.10 2ovsA1 ILE 107 HG23 -0.13 -0.03 -0.07 -0.04 0.93 0.66 2ovsA1 ILE 107 HD13 -0.06 -0.03 -0.20 -0.04 0.88 0.55 2ovsA1 GLU 108 H -1.00 0.32 0.37 -0.55 8.60 7.74 2ovsA1 GLU 108 HA -0.34 0.11 0.53 -0.75 4.29 3.84 2ovsA1 GLU 108 HB2 -0.11 0.02 0.14 -0.04 2.09 2.10 2ovsA1 GLU 108 HB3 -0.17 0.10 -0.21 -0.04 1.99 1.66 2ovsA1 GLU 108 HG2 -0.22 -0.14 -0.05 -0.04 2.34 1.89 2ovsA1 GLU 108 HG3 -0.15 0.23 -0.26 -0.04 2.34 2.12 2ovsA1 PRO 109 HA 0.16 0.25 0.60 -0.51 4.44 4.94 2ovsA1 PRO 109 HB2 0.06 0.08 -0.00 -0.04 2.28 2.38 2ovsA1 PRO 109 HB3 0.12 0.05 0.16 -0.04 2.02 2.31 2ovsA1 PRO 109 HG2 0.09 -0.00 0.09 -0.04 2.03 2.17 2ovsA1 PRO 109 HG3 0.26 0.07 0.09 -0.04 2.03 2.42 2ovsA1 PRO 109 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 2ovsA1 PRO 109 HD3 0.12 0.13 0.24 -0.04 3.65 4.11 2ovsA1 LEU 110 H 0.05 0.15 0.11 -0.55 8.37 8.13 2ovsA1 LEU 110 HA -0.01 0.03 0.52 -0.75 4.35 4.14 2ovsA1 LEU 110 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 2ovsA1 LEU 110 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 2ovsA1 LEU 110 HG 0.05 0.01 0.01 -0.04 1.64 1.68 2ovsA1 LEU 110 HD13 0.04 0.04 0.07 -0.04 0.93 1.04 2ovsA1 LEU 110 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 2ovsA1 VAL 111 H -0.00 0.05 0.06 -0.55 8.24 7.80 2ovsA1 VAL 111 HA 0.00 0.15 0.20 -0.75 4.13 3.73 2ovsA1 VAL 111 HB -0.00 -0.02 0.08 -0.04 2.12 2.14 2ovsA1 VAL 111 HG13 -0.00 0.00 0.03 -0.04 0.97 0.96 2ovsA1 VAL 111 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94