============================================================================= 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 16.833 27.079 47.665 -99.200 -91.000 PHE 17 1.000 10.700 39.601 45.539 -99.200 -91.000 TYR 44 0.840 16.346 38.213 41.482 -99.200 -91.000 HIS 57 0.900 26.736 42.895 41.407 -99.200 -91.000 HIS 59 0.900 19.979 44.226 33.537 -99.200 -91.000 TYR 61 0.840 13.429 40.525 32.677 -99.200 -91.000 TYR 63 0.840 14.338 50.009 33.362 -99.200 -91.000 TYR 75 0.840 17.702 46.962 43.358 -99.200 -91.000 HIS 93 0.900 15.716 43.665 56.687 -99.200 -91.000 HIS 95 0.900 21.780 46.974 53.776 -99.200 -91.000 PHE 103 1.000 13.213 47.191 55.006 -99.200 -91.000 TYR 107 0.840 8.909 30.778 52.760 -99.200 -91.000 PHE 110 1.000 15.772 21.809 47.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ovsB1 GLY -6 HA2 0.02 -0.10 0.15 -0.51 4.01 3.57 2ovsB1 GLY -6 HA3 0.01 -0.02 0.11 -0.51 4.01 3.61 2ovsB1 LEU -5 H 0.03 0.02 0.04 -0.55 8.37 7.91 2ovsB1 LEU -5 HA 0.03 0.29 0.50 -0.75 4.35 4.43 2ovsB1 LEU -5 HB2 0.04 -0.07 0.03 -0.04 1.64 1.59 2ovsB1 LEU -5 HB3 0.04 -0.05 -0.22 -0.04 1.64 1.36 2ovsB1 LEU -5 HG 0.07 0.15 -0.44 -0.04 1.64 1.38 2ovsB1 LEU -5 HD13 0.08 -0.01 -0.34 -0.04 0.93 0.62 2ovsB1 LEU -5 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.79 2ovsB1 VAL -4 H 0.02 0.58 0.36 -0.55 8.24 8.65 2ovsB1 VAL -4 HA 0.01 0.14 0.83 -0.75 4.13 4.35 2ovsB1 VAL -4 HB 0.01 0.05 0.09 -0.04 2.12 2.22 2ovsB1 VAL -4 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.76 2ovsB1 VAL -4 HG23 0.01 0.03 0.00 -0.04 0.95 0.95 2ovsB1 PRO -3 HA 0.01 0.23 0.63 -0.51 4.44 4.79 2ovsB1 PRO -3 HB2 0.00 -0.01 0.07 -0.04 2.28 2.31 2ovsB1 PRO -3 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 2ovsB1 PRO -3 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 2ovsB1 PRO -3 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 2ovsB1 PRO -3 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 2ovsB1 PRO -3 HD3 0.01 0.14 0.21 -0.04 3.65 3.96 2ovsB1 ARG -2 H 0.01 0.55 0.47 -0.55 8.46 8.93 2ovsB1 ARG -2 HA 0.00 0.05 0.60 -0.75 4.34 4.24 2ovsB1 ARG -2 HB2 0.01 0.02 -0.11 -0.04 1.90 1.78 2ovsB1 ARG -2 HB3 0.00 0.05 0.04 -0.04 1.80 1.85 2ovsB1 ARG -2 HG2 0.00 -0.07 0.03 -0.04 1.67 1.59 2ovsB1 ARG -2 HG3 0.01 0.19 -0.71 -0.04 1.67 1.12 2ovsB1 ARG -2 HD2 0.00 -0.05 -0.10 -0.04 3.22 3.03 2ovsB1 ARG -2 HD3 0.01 0.02 -0.16 -0.04 3.22 3.05 2ovsB1 GLY -1 H 0.00 0.14 0.16 -0.55 8.43 8.18 2ovsB1 GLY -1 HA2 -0.00 0.21 0.73 -0.51 4.01 4.44 2ovsB1 GLY -1 HA3 -0.00 -0.01 0.39 -0.51 4.01 3.88 2ovsB1 SER 0 H -0.01 0.50 0.17 -0.55 8.46 8.58 2ovsB1 SER 0 HA -0.02 0.05 0.06 -0.75 4.49 3.83 2ovsB1 SER 0 HB2 -0.03 -0.04 -0.03 -0.04 3.95 3.81 2ovsB1 SER 0 HB3 -0.02 0.03 -0.15 -0.04 3.93 3.75 2ovsB1 ILE 2 HA 0.00 -0.09 0.13 -0.75 4.18 3.47 2ovsB1 ILE 2 HB -0.00 -0.13 0.10 -0.04 1.89 1.81 2ovsB1 ILE 2 HG12 -0.00 -0.06 0.04 -0.04 1.49 1.43 2ovsB1 ILE 2 HG13 -0.00 0.05 0.07 -0.04 1.21 1.29 2ovsB1 ILE 2 HG23 0.00 0.13 -0.03 -0.04 0.93 0.98 2ovsB1 ILE 2 HD13 -0.00 -0.02 0.03 -0.04 0.88 0.85 2ovsB1 LYS 4 HA 0.01 -0.11 0.10 -0.75 4.32 3.57 2ovsB1 LYS 4 HB2 -0.31 -0.06 0.01 -0.04 1.87 1.47 2ovsB1 LYS 4 HB3 -0.17 0.02 0.03 -0.04 1.79 1.63 2ovsB1 LYS 4 HG2 -0.13 -0.04 0.15 -0.04 1.46 1.39 2ovsB1 LYS 4 HG3 -0.18 0.02 0.11 -0.04 1.46 1.37 2ovsB1 LYS 4 HD2 -0.40 -0.06 0.05 -0.04 1.69 1.24 2ovsB1 LYS 4 HD3 -0.29 -0.05 0.09 -0.04 1.68 1.39 2ovsB1 LYS 4 HE2 -0.76 0.08 0.04 -0.04 2.99 2.31 2ovsB1 LYS 4 HE3 -2.39 -0.07 -0.02 -0.04 2.99 0.47 2ovsB1 ASP 5 H 0.08 -0.01 0.09 -0.55 8.40 8.01 2ovsB1 ASP 5 HA 0.17 0.10 0.45 -0.75 4.63 4.59 2ovsB1 ASP 5 HB2 0.08 -0.12 0.16 -0.04 2.71 2.79 2ovsB1 ASP 5 HB3 0.09 -0.05 0.16 -0.04 2.70 2.86 2ovsB1 GLY 6 H 0.17 0.55 0.45 -0.55 8.43 9.06 2ovsB1 GLY 6 HA2 0.05 -0.16 0.42 -0.51 4.01 3.80 2ovsB1 GLY 6 HA3 0.12 0.24 0.84 -0.51 4.01 4.70 2ovsB1 ILE 7 H -0.36 0.69 0.41 -0.55 8.25 8.43 2ovsB1 ILE 7 HA 0.03 0.23 1.15 -0.75 4.18 4.84 2ovsB1 ILE 7 HB -0.19 -0.07 0.19 -0.04 1.89 1.78 2ovsB1 ILE 7 HG12 -0.03 0.02 -0.11 -0.04 1.49 1.33 2ovsB1 ILE 7 HG13 -0.09 0.05 -0.11 -0.04 1.21 1.02 2ovsB1 ILE 7 HG23 -0.03 -0.00 -0.02 -0.04 0.93 0.83 2ovsB1 ILE 7 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.74 2ovsB1 TYR 8 H 0.21 0.74 0.45 -0.55 8.29 9.14 2ovsB1 TYR 8 HA -0.08 0.20 1.17 -0.75 4.56 5.09 2ovsB1 TYR 8 HB2 0.02 -0.05 0.01 -0.04 3.06 2.99 2ovsB1 TYR 8 HB3 -0.01 0.04 -0.11 -0.04 2.98 2.86 2ovsB1 TYR 8 HD2 0.04 -0.01 -0.41 -0.04 7.15 6.73 2ovsB1 TYR 8 HE2 0.15 0.03 -0.25 -0.04 6.85 6.74 2ovsB1 SER 9 H 0.05 0.59 0.39 -0.55 8.46 8.94 2ovsB1 SER 9 HA 0.07 0.17 0.92 -0.75 4.49 4.89 2ovsB1 SER 9 HB2 0.02 -0.01 0.13 -0.04 3.95 4.05 2ovsB1 SER 9 HB3 0.04 -0.02 0.15 -0.04 3.93 4.06 2ovsB1 ILE 10 H 0.11 0.63 0.38 -0.55 8.25 8.81 2ovsB1 ILE 10 HA 0.06 0.35 1.08 -0.75 4.18 4.92 2ovsB1 ILE 10 HB 0.13 0.00 -0.48 -0.04 1.89 1.49 2ovsB1 ILE 10 HG12 0.19 -0.06 -0.22 -0.04 1.49 1.35 2ovsB1 ILE 10 HG13 0.05 0.19 -0.10 -0.04 1.21 1.31 2ovsB1 ILE 10 HG23 0.33 -0.03 -0.38 -0.04 0.93 0.81 2ovsB1 ILE 10 HD13 -0.00 -0.01 -0.29 -0.04 0.88 0.54 2ovsB1 ILE 11 H 0.16 0.68 0.41 -0.55 8.25 8.96 2ovsB1 ILE 11 HA -0.13 0.21 1.02 -0.75 4.18 4.53 2ovsB1 ILE 11 HB 0.19 -0.01 0.15 -0.04 1.89 2.17 2ovsB1 ILE 11 HG12 0.01 0.01 0.06 -0.04 1.49 1.53 2ovsB1 ILE 11 HG13 0.10 -0.09 -0.52 -0.04 1.21 0.66 2ovsB1 ILE 11 HG23 -0.03 0.01 0.02 -0.04 0.93 0.88 2ovsB1 ILE 11 HD13 0.13 0.00 -0.05 -0.04 0.88 0.93 2ovsB1 PHE 12 H -0.57 0.59 0.40 -0.55 8.34 8.21 2ovsB1 PHE 12 HA 0.06 0.34 1.08 -0.75 4.62 5.35 2ovsB1 PHE 12 HB2 0.01 -0.02 -0.13 -0.04 3.15 2.97 2ovsB1 PHE 12 HB3 0.01 0.02 -0.24 -0.04 3.06 2.81 2ovsB1 PHE 12 HD2 0.01 0.02 -0.41 -0.04 7.28 6.86 2ovsB1 PHE 12 HE2 0.05 -0.01 -0.32 -0.04 7.38 7.06 2ovsB1 PHE 12 HZ 0.08 -0.02 -0.20 -0.04 7.32 7.15 2ovsB1 ILE 13 H 0.20 0.61 0.41 -0.55 8.25 8.91 2ovsB1 ILE 13 HA 0.08 0.29 1.04 -0.75 4.18 4.84 2ovsB1 ILE 13 HB 0.05 -0.01 -0.06 -0.04 1.89 1.83 2ovsB1 ILE 13 HG12 0.06 0.15 -0.05 -0.04 1.49 1.61 2ovsB1 ILE 13 HG13 0.03 0.00 -0.13 -0.04 1.21 1.07 2ovsB1 ILE 13 HG23 0.12 0.02 0.06 -0.04 0.93 1.08 2ovsB1 ILE 13 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.81 2ovsB1 SER 14 H 0.05 0.49 0.34 -0.55 8.46 8.80 2ovsB1 SER 14 HA -0.01 0.33 1.07 -0.75 4.49 5.12 2ovsB1 SER 14 HB2 -0.12 0.01 0.17 -0.04 3.95 3.97 2ovsB1 SER 14 HB3 0.03 -0.04 0.04 -0.04 3.93 3.91 2ovsB1 ASN 15 H -0.55 0.37 0.36 -0.55 8.53 8.16 2ovsB1 ASN 15 HA -0.33 0.08 0.42 -0.75 4.76 4.18 2ovsB1 ASN 15 HB2 -0.51 0.05 0.18 -0.04 2.88 2.56 2ovsB1 ASN 15 HB3 -2.20 -0.02 0.19 -0.04 2.79 0.73 2ovsB1 ASN 15 HD21 -0.18 -0.02 0.00 -0.04 7.03 6.78 2ovsB1 ASN 15 HD22 -0.20 0.00 -0.11 -0.04 7.74 7.39 2ovsB1 GLU 16 H -0.16 0.01 -0.36 -0.55 8.60 7.54 2ovsB1 GLU 16 HA -0.07 0.17 0.61 -0.75 4.29 4.25 2ovsB1 GLU 16 HB2 -0.08 0.04 0.09 -0.04 2.09 2.10 2ovsB1 GLU 16 HB3 -0.05 0.02 0.06 -0.04 1.99 1.98 2ovsB1 GLU 16 HG2 -0.06 0.01 0.00 -0.04 2.34 2.25 2ovsB1 GLU 16 HG3 -0.08 0.01 -0.03 -0.04 2.34 2.20 2ovsB1 ASP 17 H -0.04 0.53 -0.36 -0.55 8.40 7.98 2ovsB1 ASP 17 HA 0.01 0.04 0.29 -0.75 4.63 4.22 2ovsB1 ASP 17 HB2 0.00 0.00 -0.16 -0.04 2.71 2.51 2ovsB1 ASP 17 HB3 -0.01 0.22 0.13 -0.04 2.70 3.00 2ovsB1 SER 18 H -0.01 0.01 -0.02 -0.55 8.46 7.89 2ovsB1 SER 18 HA -0.01 0.20 0.90 -0.75 4.49 4.83 2ovsB1 SER 18 HB2 0.00 0.01 0.14 -0.04 3.95 4.07 2ovsB1 SER 18 HB3 0.00 0.02 0.03 -0.04 3.93 3.94 2ovsB1 CYS 19 H -0.03 0.19 0.20 -0.55 8.50 8.31 2ovsB1 CYS 19 HA -0.05 0.33 1.27 -0.75 4.58 5.38 2ovsB1 CYS 19 HB2 -0.07 -0.04 0.07 -0.04 2.97 2.90 2ovsB1 CYS 19 HB3 -0.12 0.06 0.14 -0.04 2.97 3.01 2ovsB1 GLY 20 H -0.61 0.60 0.45 -0.55 8.43 8.33 2ovsB1 GLY 20 HA2 -0.25 0.14 0.72 -0.51 4.01 4.10 2ovsB1 GLY 20 HA3 -0.54 -0.03 0.33 -0.51 4.01 3.25 2ovsB1 GLU 21 H -0.19 0.20 0.28 -0.55 8.60 8.36 2ovsB1 GLU 21 HA -0.22 0.28 1.07 -0.75 4.29 4.67 2ovsB1 GLU 21 HB2 -0.05 -0.07 0.13 -0.04 2.09 2.06 2ovsB1 GLU 21 HB3 -0.01 0.09 0.17 -0.04 1.99 2.20 2ovsB1 GLU 21 HG2 -0.11 0.09 0.11 -0.04 2.34 2.39 2ovsB1 GLU 21 HG3 -0.14 -0.11 -0.31 -0.04 2.34 1.74 2ovsB1 GLY 22 H 0.14 0.79 0.43 -0.55 8.43 9.25 2ovsB1 GLY 22 HA2 0.15 0.08 0.75 -0.51 4.01 4.47 2ovsB1 GLY 22 HA3 0.33 -0.01 0.35 -0.51 4.01 4.17 2ovsB1 ILE 23 H 0.15 0.53 0.44 -0.55 8.25 8.81 2ovsB1 ILE 23 HA 0.10 0.32 1.09 -0.75 4.18 4.94 2ovsB1 ILE 23 HB 0.05 -0.04 0.09 -0.04 1.89 1.95 2ovsB1 ILE 23 HG12 0.01 -0.05 0.01 -0.04 1.49 1.42 2ovsB1 ILE 23 HG13 0.03 0.10 0.12 -0.04 1.21 1.43 2ovsB1 ILE 23 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.81 2ovsB1 ILE 23 HD13 0.04 0.02 0.03 -0.04 0.88 0.92 2ovsB1 LEU 24 H 0.12 0.67 0.38 -0.55 8.37 9.00 2ovsB1 LEU 24 HA 0.11 0.11 0.90 -0.75 4.35 4.72 2ovsB1 LEU 24 HB2 0.12 -0.07 -0.40 -0.04 1.64 1.25 2ovsB1 LEU 24 HB3 0.08 0.00 -0.06 -0.04 1.64 1.62 2ovsB1 LEU 24 HG 0.12 -0.05 -0.19 -0.04 1.64 1.48 2ovsB1 LEU 24 HD13 -0.09 -0.01 -0.25 -0.04 0.93 0.54 2ovsB1 LEU 24 HD23 0.01 0.02 -0.26 -0.04 0.89 0.61 2ovsB1 ILE 25 H 0.06 0.94 0.45 -0.55 8.25 9.15 2ovsB1 ILE 25 HA 0.13 0.31 1.28 -0.75 4.18 5.14 2ovsB1 ILE 25 HB 0.03 0.04 0.22 -0.04 1.89 2.14 2ovsB1 ILE 25 HG12 0.01 -0.04 -0.02 -0.04 1.49 1.39 2ovsB1 ILE 25 HG13 0.03 0.05 0.02 -0.04 1.21 1.27 2ovsB1 ILE 25 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 2ovsB1 ILE 25 HD13 0.02 -0.07 -0.19 -0.04 0.88 0.59 2ovsB1 LYS 26 H 0.18 0.66 0.34 -0.55 8.42 9.05 2ovsB1 LYS 26 HA 0.05 0.12 0.88 -0.75 4.32 4.62 2ovsB1 LYS 26 HB2 0.04 -0.02 -0.10 -0.04 1.87 1.74 2ovsB1 LYS 26 HB3 0.26 0.05 0.17 -0.04 1.79 2.24 2ovsB1 LYS 26 HG2 0.09 0.03 -0.32 -0.04 1.46 1.22 2ovsB1 LYS 26 HG3 0.04 -0.03 -0.15 -0.04 1.46 1.28 2ovsB1 LYS 26 HD2 0.01 -0.04 -0.13 -0.04 1.69 1.48 2ovsB1 LYS 26 HD3 0.16 0.22 -0.36 -0.04 1.68 1.65 2ovsB1 LYS 26 HE2 0.02 -0.06 -0.12 -0.04 2.99 2.78 2ovsB1 LYS 26 HE3 0.03 0.07 -0.09 -0.04 2.99 2.96 2ovsB1 ASN 27 H 0.04 0.15 0.02 -0.55 8.53 8.19 2ovsB1 ASN 27 HA 0.05 0.17 0.96 -0.75 4.76 5.19 2ovsB1 ASN 27 HB2 0.03 0.02 -0.00 -0.04 2.88 2.88 2ovsB1 ASN 27 HB3 0.02 -0.21 0.22 -0.04 2.79 2.78 2ovsB1 ASN 27 HD21 0.01 0.01 -0.01 -0.04 7.03 6.99 2ovsB1 ASN 27 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.70 2ovsB1 GLY 28 H 0.02 0.06 0.09 -0.55 8.43 8.05 2ovsB1 GLY 28 HA2 0.02 0.26 0.84 -0.51 4.01 4.62 2ovsB1 GLY 28 HA3 0.02 -0.07 0.43 -0.51 4.01 3.88 2ovsB1 ASN 29 H 0.01 0.12 0.11 -0.55 8.53 8.22 2ovsB1 ASN 29 HA 0.01 0.27 0.65 -0.75 4.76 4.94 2ovsB1 ASN 29 HB2 0.01 -0.06 0.16 -0.04 2.88 2.94 2ovsB1 ASN 29 HB3 0.01 0.27 0.22 -0.04 2.79 3.24 2ovsB1 ASN 29 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 2ovsB1 ASN 29 HD22 0.01 -0.06 0.05 -0.04 7.74 7.70 2ovsB1 ILE 31 HA 0.03 0.19 0.44 -0.75 4.18 4.08 2ovsB1 ILE 31 HB 0.01 -0.06 0.08 -0.04 1.89 1.88 2ovsB1 ILE 31 HG12 -0.01 0.03 -0.18 -0.04 1.49 1.28 2ovsB1 ILE 31 HG13 0.00 -0.02 -0.74 -0.04 1.21 0.42 2ovsB1 ILE 31 HG23 0.02 -0.03 -0.30 -0.04 0.93 0.59 2ovsB1 ILE 31 HD13 -0.03 -0.01 -0.20 -0.04 0.88 0.60 2ovsB1 THR 32 H 0.04 0.65 0.41 -0.55 8.28 8.83 2ovsB1 THR 32 HA 0.02 0.32 1.09 -0.75 4.39 5.07 2ovsB1 THR 32 HB -0.02 -0.02 0.15 -0.04 4.32 4.39 2ovsB1 THR 32 HG23 -0.00 -0.00 -0.11 -0.04 1.22 1.07 2ovsB1 GLY 33 H -0.10 0.61 0.47 -0.55 8.43 8.87 2ovsB1 GLY 33 HA2 -0.07 0.03 0.45 -0.51 4.01 3.90 2ovsB1 GLY 33 HA3 0.00 0.17 0.58 -0.51 4.01 4.25 2ovsB1 GLY 34 H -0.16 0.49 0.42 -0.55 8.43 8.63 2ovsB1 GLY 34 HA2 -1.28 -0.02 0.50 -0.51 4.01 2.71 2ovsB1 GLY 34 HA3 -0.33 0.12 0.67 -0.51 4.01 3.96 2ovsB1 ASP 35 H 0.07 0.62 0.41 -0.55 8.40 8.95 2ovsB1 ASP 35 HA 0.13 0.21 0.92 -0.75 4.63 5.13 2ovsB1 ASP 35 HB2 0.18 -0.10 0.37 -0.04 2.71 3.12 2ovsB1 ASP 35 HB3 0.35 0.16 0.12 -0.04 2.70 3.28 2ovsB1 ILE 36 H 0.08 0.19 0.23 -0.55 8.25 8.21 2ovsB1 ILE 36 HA 0.13 0.17 0.47 -0.75 4.18 4.20 2ovsB1 ILE 36 HB -0.00 0.03 0.11 -0.04 1.89 1.98 2ovsB1 ILE 36 HG12 0.01 0.04 0.07 -0.04 1.49 1.57 2ovsB1 ILE 36 HG13 0.04 -0.03 0.21 -0.04 1.21 1.38 2ovsB1 ILE 36 HG23 0.04 0.01 0.07 -0.04 0.93 1.01 2ovsB1 ILE 36 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.76 2ovsB1 ALA 37 H -0.03 -0.11 -0.26 -0.55 8.40 7.45 2ovsB1 ALA 37 HA -0.74 0.26 1.07 -0.75 4.34 4.17 2ovsB1 ALA 37 HB3 -0.19 0.04 -0.01 -0.04 1.41 1.21 2ovsB1 SER 38 H 0.03 0.00 0.10 -0.55 8.46 8.05 2ovsB1 SER 38 HA 0.07 0.19 1.02 -0.75 4.49 5.02 2ovsB1 SER 38 HB2 0.21 -0.07 -0.08 -0.04 3.95 3.98 2ovsB1 SER 38 HB3 0.08 0.12 -0.10 -0.04 3.93 3.98 2ovsB1 VAL 39 H 0.14 0.62 0.41 -0.55 8.24 8.85 2ovsB1 VAL 39 HA -0.48 0.15 1.18 -0.75 4.13 4.23 2ovsB1 VAL 39 HB -0.15 0.11 0.22 -0.04 2.12 2.26 2ovsB1 VAL 39 HG13 -0.14 -0.03 -0.09 -0.04 0.97 0.68 2ovsB1 VAL 39 HG23 0.09 -0.00 0.02 -0.04 0.95 1.01 2ovsB1 TYR 40 H -0.51 0.79 0.38 -0.55 8.29 8.40 2ovsB1 TYR 40 HA -0.01 0.41 1.06 -0.75 4.56 5.26 2ovsB1 TYR 40 HB2 -0.05 0.03 -0.25 -0.04 3.06 2.75 2ovsB1 TYR 40 HB3 -0.09 0.00 -0.17 -0.04 2.98 2.68 2ovsB1 TYR 40 HD2 -0.06 0.06 -0.43 -0.04 7.15 6.68 2ovsB1 TYR 40 HE2 -0.01 0.03 -0.23 -0.04 6.85 6.59 2ovsB1 GLN 41 H 0.12 0.44 0.33 -0.55 8.47 8.82 2ovsB1 GLN 41 HA 0.05 0.43 0.99 -0.75 4.36 5.08 2ovsB1 GLN 41 HB2 0.03 -0.08 0.11 -0.04 2.15 2.16 2ovsB1 GLN 41 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 2ovsB1 GLN 41 HG2 -0.01 0.07 0.14 -0.04 2.40 2.55 2ovsB1 GLN 41 HG3 -0.01 -0.10 -0.36 -0.04 2.39 1.87 2ovsB1 GLN 41 HE21 -0.04 -0.04 -0.02 -0.04 6.97 6.83 2ovsB1 GLN 41 HE22 -0.02 0.09 0.01 -0.04 7.69 7.73 2ovsB1 GLY 42 H 0.04 0.91 0.42 -0.55 8.43 9.26 2ovsB1 GLY 42 HA2 0.11 0.05 0.63 -0.51 4.01 4.29 2ovsB1 GLY 42 HA3 0.04 -0.02 0.35 -0.51 4.01 3.87 2ovsB1 VAL 43 H 0.04 0.16 0.14 -0.55 8.24 8.03 2ovsB1 VAL 43 HA 0.01 0.42 0.90 -0.75 4.13 4.71 2ovsB1 VAL 43 HB 0.02 -0.08 0.06 -0.04 2.12 2.08 2ovsB1 VAL 43 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 2ovsB1 VAL 43 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.71 2ovsB1 LEU 44 H 0.00 1.21 0.24 -0.55 8.37 9.28 2ovsB1 LEU 44 HA -0.01 -0.08 0.44 -0.75 4.35 3.95 2ovsB1 LEU 44 HB2 0.00 0.02 0.23 -0.04 1.64 1.85 2ovsB1 LEU 44 HB3 -0.00 -0.01 -0.00 -0.04 1.64 1.59 2ovsB1 LEU 44 HG -0.01 -0.06 -0.07 -0.04 1.64 1.45 2ovsB1 LEU 44 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 2ovsB1 LEU 44 HD23 -0.01 0.04 -0.11 -0.04 0.89 0.78 2ovsB1 SER 45 H -0.00 0.02 0.25 -0.55 8.46 8.19 2ovsB1 GLU 46 H 0.00 0.06 0.18 -0.55 8.60 8.30 2ovsB1 GLU 46 HA 0.00 -0.02 0.34 -0.75 4.29 3.86 2ovsB1 GLU 46 HB2 0.00 0.02 -0.17 -0.04 2.09 1.90 2ovsB1 GLU 46 HB3 0.00 0.21 0.58 -0.04 1.99 2.75 2ovsB1 GLU 46 HG2 0.00 0.02 0.06 -0.04 2.34 2.39 2ovsB1 GLU 46 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 2ovsB1 ASP 47 H 0.00 -0.06 0.21 -0.55 8.40 8.00 2ovsB1 GLU 48 H 0.00 -0.06 0.20 -0.55 8.60 8.20 2ovsB1 GLU 48 HA 0.01 0.13 0.65 -0.75 4.29 4.33 2ovsB1 GLU 48 HB2 0.01 -0.02 -0.10 -0.04 2.09 1.94 2ovsB1 GLU 48 HB3 0.01 0.07 0.03 -0.04 1.99 2.06 2ovsB1 GLU 48 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 2ovsB1 GLU 48 HG3 0.01 -0.06 -0.75 -0.04 2.34 1.50 2ovsB1 ASP 49 H 0.00 0.15 0.14 -0.55 8.40 8.14 2ovsB1 ASP 49 HA -0.00 0.02 0.50 -0.75 4.63 4.39 2ovsB1 ASP 49 HB2 -0.00 0.00 0.09 -0.04 2.71 2.76 2ovsB1 ASP 49 HB3 -0.01 0.06 0.01 -0.04 2.70 2.73 2ovsB1 ILE 50 H -0.02 0.19 0.26 -0.55 8.25 8.14 2ovsB1 ILE 50 HA -0.01 0.10 0.54 -0.75 4.18 4.05 2ovsB1 ILE 50 HB -0.03 0.18 0.24 -0.04 1.89 2.24 2ovsB1 ILE 50 HG12 -0.01 -0.35 0.24 -0.04 1.49 1.33 2ovsB1 ILE 50 HG13 -0.01 -0.04 0.23 -0.04 1.21 1.34 2ovsB1 ILE 50 HG23 -0.03 0.05 -0.21 -0.04 0.93 0.70 2ovsB1 ILE 50 HD13 -0.02 0.06 -0.01 -0.04 0.88 0.87 2ovsB1 ILE 51 H -0.02 0.21 0.28 -0.55 8.25 8.17 2ovsB1 ILE 51 HA -0.12 0.25 1.04 -0.75 4.18 4.59 2ovsB1 ILE 51 HB -0.04 -0.02 0.18 -0.04 1.89 1.97 2ovsB1 ILE 51 HG12 -0.04 0.17 -0.14 -0.04 1.49 1.43 2ovsB1 ILE 51 HG13 -0.03 -0.02 -0.01 -0.04 1.21 1.10 2ovsB1 ILE 51 HG23 -0.44 -0.02 -0.23 -0.04 0.93 0.21 2ovsB1 ILE 51 HD13 -0.08 -0.00 -0.12 -0.04 0.88 0.63 2ovsB1 LEU 52 H -0.16 0.78 0.32 -0.55 8.37 8.76 2ovsB1 LEU 52 HA -0.03 0.23 0.78 -0.75 4.35 4.58 2ovsB1 LEU 52 HB2 -0.09 0.02 -0.16 -0.04 1.64 1.37 2ovsB1 LEU 52 HB3 -0.14 -0.09 0.07 -0.04 1.64 1.43 2ovsB1 LEU 52 HG -0.15 -0.01 -0.24 -0.04 1.64 1.19 2ovsB1 LEU 52 HD13 -0.09 -0.00 -0.48 -0.04 0.93 0.31 2ovsB1 LEU 52 HD23 0.03 0.03 -0.40 -0.04 0.89 0.52 2ovsB1 HIS 53 H 0.13 0.77 0.36 -0.55 8.41 9.12 2ovsB1 HIS 53 HA -0.07 0.10 0.87 -0.75 4.63 4.78 2ovsB1 HIS 53 HB2 -0.01 0.04 0.27 -0.04 3.26 3.52 2ovsB1 HIS 53 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.16 2ovsB1 HIS 53 HD2 -0.02 0.18 0.12 -0.04 6.97 7.22 2ovsB1 HIS 53 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.63 2ovsB1 VAL 54 H -0.24 0.62 0.42 -0.55 8.24 8.49 2ovsB1 VAL 54 HA 0.02 0.27 0.98 -0.75 4.13 4.65 2ovsB1 VAL 54 HB -1.23 -0.03 0.10 -0.04 2.12 0.91 2ovsB1 VAL 54 HG13 -0.21 -0.03 -0.23 -0.04 0.97 0.46 2ovsB1 VAL 54 HG23 -0.37 0.01 -0.21 -0.04 0.95 0.34 2ovsB1 HIS 55 H 0.12 0.80 0.37 -0.55 8.41 9.16 2ovsB1 HIS 55 HA 0.01 0.10 1.03 -0.75 4.63 5.02 2ovsB1 HIS 55 HB2 0.02 0.02 -0.04 -0.04 3.26 3.22 2ovsB1 HIS 55 HB3 0.03 0.00 0.14 -0.04 3.20 3.32 2ovsB1 HIS 55 HD2 0.08 -0.08 -0.21 -0.04 6.97 6.72 2ovsB1 HIS 55 HE1 0.09 -0.02 -0.01 -0.04 7.75 7.76 2ovsB1 ARG 56 H -0.29 0.13 0.07 -0.55 8.46 7.81 2ovsB1 ARG 56 HA -0.25 0.09 0.66 -0.75 4.34 4.09 2ovsB1 ARG 56 HB2 -0.24 -0.03 -0.07 -0.04 1.90 1.51 2ovsB1 ARG 56 HB3 -0.45 -0.02 0.01 -0.04 1.80 1.30 2ovsB1 ARG 56 HG2 -1.33 -0.03 -0.17 -0.04 1.67 0.09 2ovsB1 ARG 56 HG3 -1.01 -0.03 -0.40 -0.04 1.67 0.19 2ovsB1 ARG 56 HD2 -0.37 0.17 -0.07 -0.04 3.22 2.91 2ovsB1 ARG 56 HD3 -0.23 -0.15 -0.12 -0.04 3.22 2.69 2ovsB1 TYR 57 H -0.32 0.63 0.40 -0.55 8.29 8.45 2ovsB1 TYR 57 HA -0.10 0.24 1.10 -0.75 4.56 5.05 2ovsB1 TYR 57 HB2 0.06 -0.02 0.10 -0.04 3.06 3.15 2ovsB1 TYR 57 HB3 0.08 -0.01 -0.10 -0.04 2.98 2.91 2ovsB1 TYR 57 HD2 -0.01 -0.05 -0.20 -0.04 7.15 6.85 2ovsB1 TYR 57 HE2 -0.02 0.05 -0.22 -0.04 6.85 6.61 2ovsB1 ASN 58 H -0.55 0.38 0.15 -0.55 8.53 7.96 2ovsB1 ASN 58 HA -0.06 0.15 0.89 -0.75 4.76 4.98 2ovsB1 ASN 58 HB2 -0.43 0.10 0.04 -0.04 2.88 2.55 2ovsB1 ASN 58 HB3 -0.38 -0.02 0.32 -0.04 2.79 2.67 2ovsB1 ASN 58 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.96 2ovsB1 ASN 58 HD22 -0.05 0.13 0.07 -0.04 7.74 7.85 2ovsB1 TYR 59 H 0.14 0.22 0.02 -0.55 8.29 8.13 2ovsB1 TYR 59 HA -0.05 0.19 0.64 -0.75 4.56 4.59 2ovsB1 TYR 59 HB2 -0.02 0.01 0.05 -0.04 3.06 3.05 2ovsB1 TYR 59 HB3 -0.02 0.04 0.08 -0.04 2.98 3.04 2ovsB1 TYR 59 HD2 -0.02 0.01 -0.07 -0.04 7.15 7.02 2ovsB1 TYR 59 HE2 -0.02 0.04 -0.24 -0.04 6.85 6.59 2ovsB1 GLU 60 H 0.01 0.03 -0.27 -0.55 8.60 7.82 2ovsB1 GLU 60 HA 0.03 0.15 0.58 -0.75 4.29 4.30 2ovsB1 GLU 60 HB2 0.00 0.00 -0.02 -0.04 2.09 2.03 2ovsB1 GLU 60 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 2ovsB1 GLU 60 HG2 0.03 0.04 -0.03 -0.04 2.34 2.34 2ovsB1 GLU 60 HG3 0.04 -0.08 0.01 -0.04 2.34 2.27 2ovsB1 ILE 61 H -0.05 0.20 -0.39 -0.55 8.25 7.46 2ovsB1 ILE 61 HA -0.02 0.20 0.80 -0.75 4.18 4.40 2ovsB1 ILE 61 HB -0.11 0.01 0.02 -0.04 1.89 1.77 2ovsB1 ILE 61 HG12 -0.03 0.06 -0.04 -0.04 1.49 1.44 2ovsB1 ILE 61 HG13 -0.04 -0.13 -0.29 -0.04 1.21 0.71 2ovsB1 ILE 61 HG23 -0.04 0.03 -0.09 -0.04 0.93 0.79 2ovsB1 ILE 61 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.74 2ovsB1 PRO 62 HA -0.01 0.04 0.49 -0.51 4.44 4.45 2ovsB1 PRO 62 HB2 -0.00 0.03 -0.09 -0.04 2.28 2.17 2ovsB1 PRO 62 HB3 -0.00 0.04 0.06 -0.04 2.02 2.07 2ovsB1 PRO 62 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 2ovsB1 PRO 62 HG3 -0.00 0.07 0.02 -0.04 2.03 2.07 2ovsB1 PRO 62 HD2 -0.01 0.07 0.16 -0.04 3.68 3.86 2ovsB1 PRO 62 HD3 -0.01 0.20 0.22 -0.04 3.65 4.01 2ovsB1 SER 63 H -0.01 0.08 0.19 -0.55 8.46 8.17 2ovsB1 SER 63 HA 0.02 0.16 0.59 -0.75 4.49 4.50 2ovsB1 SER 63 HB2 0.00 0.15 0.08 -0.04 3.95 4.14 2ovsB1 SER 63 HB3 -0.01 -0.04 0.20 -0.04 3.93 4.04 2ovsB1 VAL 64 H 0.09 0.17 0.05 -0.55 8.24 8.00 2ovsB1 VAL 64 HA 0.03 0.16 0.34 -0.75 4.13 3.92 2ovsB1 VAL 64 HB 0.22 0.03 -0.10 -0.04 2.12 2.23 2ovsB1 VAL 64 HG13 0.14 -0.01 -0.20 -0.04 0.97 0.86 2ovsB1 VAL 64 HG23 0.10 -0.06 -0.18 -0.04 0.95 0.77 2ovsB1 LEU 65 H -0.03 -0.11 -0.45 -0.55 8.37 7.24 2ovsB1 LEU 65 HA -0.10 0.27 0.90 -0.75 4.35 4.66 2ovsB1 LEU 65 HB2 -0.27 -0.09 -0.07 -0.04 1.64 1.16 2ovsB1 LEU 65 HB3 -0.25 0.08 -0.02 -0.04 1.64 1.42 2ovsB1 LEU 65 HG -0.11 -0.07 -0.27 -0.04 1.64 1.15 2ovsB1 LEU 65 HD13 -0.43 0.02 -0.17 -0.04 0.93 0.31 2ovsB1 LEU 65 HD23 -0.17 0.04 -0.06 -0.04 0.89 0.65 2ovsB1 ASN 66 H -0.04 0.06 -0.23 -0.55 8.53 7.78 2ovsB1 ASN 66 HA -0.02 -0.06 0.30 -0.75 4.76 4.23 2ovsB1 ASN 66 HB2 -0.05 0.19 -0.18 -0.04 2.88 2.80 2ovsB1 ASN 66 HB3 -0.03 0.01 0.17 -0.04 2.79 2.91 2ovsB1 ASN 66 HD21 -0.02 0.02 -0.10 -0.04 7.03 6.90 2ovsB1 ASN 66 HD22 -0.04 0.03 -0.18 -0.04 7.74 7.51 2ovsB1 ILE 67 H -0.08 -0.11 -0.17 -0.55 8.25 7.35 2ovsB1 ILE 67 HA -0.06 0.23 0.56 -0.75 4.18 4.16 2ovsB1 ILE 67 HB -0.14 -0.11 0.02 -0.04 1.89 1.62 2ovsB1 ILE 67 HG12 -0.20 0.09 -0.09 -0.04 1.49 1.25 2ovsB1 ILE 67 HG13 -0.27 -0.05 -0.28 -0.04 1.21 0.56 2ovsB1 ILE 67 HG23 -0.01 0.00 -0.20 -0.04 0.93 0.68 2ovsB1 ILE 67 HD13 -0.87 -0.01 -0.09 -0.04 0.88 -0.14 2ovsB1 GLU 68 H 0.04 -0.10 -0.00 -0.55 8.60 7.99 2ovsB1 GLU 68 HA 0.19 -0.03 0.26 -0.75 4.29 3.95 2ovsB1 GLU 68 HB2 0.06 0.23 0.13 -0.04 2.09 2.47 2ovsB1 GLU 68 HB3 0.11 -0.02 0.18 -0.04 1.99 2.22 2ovsB1 GLU 68 HG2 0.03 0.05 -0.55 -0.04 2.34 1.83 2ovsB1 GLU 68 HG3 0.04 0.03 -0.10 -0.04 2.34 2.27 2ovsB1 GLN 69 H 0.14 0.20 -0.04 -0.55 8.47 8.22 2ovsB1 GLN 69 HA 0.28 0.05 0.44 -0.75 4.36 4.37 2ovsB1 GLN 69 HB2 0.12 -0.07 0.15 -0.04 2.15 2.30 2ovsB1 GLN 69 HB3 0.10 0.22 -0.10 -0.04 2.02 2.20 2ovsB1 GLN 69 HG2 0.09 -0.08 -0.42 -0.04 2.40 1.95 2ovsB1 GLN 69 HG3 0.12 0.27 -0.33 -0.04 2.39 2.41 2ovsB1 GLN 69 HE21 0.05 -0.05 -0.02 -0.04 6.97 6.91 2ovsB1 GLN 69 HE22 0.08 0.11 -0.02 -0.04 7.69 7.81 2ovsB1 ASP 70 H 0.14 0.12 0.17 -0.55 8.40 8.29 2ovsB1 ASP 70 HA 0.06 0.04 0.59 -0.75 4.63 4.57 2ovsB1 ASP 70 HB2 0.13 -0.03 0.17 -0.04 2.71 2.93 2ovsB1 ASP 70 HB3 0.10 0.11 0.12 -0.04 2.70 3.00 2ovsB1 TYR 71 H -0.20 0.48 0.39 -0.55 8.29 8.40 2ovsB1 TYR 71 HA 0.02 0.15 0.60 -0.75 4.56 4.57 2ovsB1 TYR 71 HB2 -0.02 -0.05 0.16 -0.04 3.06 3.11 2ovsB1 TYR 71 HB3 0.00 0.13 -0.18 -0.04 2.98 2.90 2ovsB1 TYR 71 HD2 -0.03 0.17 -0.20 -0.04 7.15 7.05 2ovsB1 TYR 71 HE2 -0.08 -0.04 -0.17 -0.04 6.85 6.52 2ovsB1 GLN 72 H 0.17 0.22 0.22 -0.55 8.47 8.53 2ovsB1 GLN 72 HA -0.19 0.31 1.19 -0.75 4.36 4.91 2ovsB1 GLN 72 HB2 -0.04 -0.03 0.12 -0.04 2.15 2.15 2ovsB1 GLN 72 HB3 -0.19 0.05 -0.03 -0.04 2.02 1.81 2ovsB1 GLN 72 HG2 -0.42 0.06 -0.10 -0.04 2.40 1.90 2ovsB1 GLN 72 HG3 -0.04 -0.07 -0.32 -0.04 2.39 1.93 2ovsB1 GLN 72 HE21 0.11 0.00 -0.05 -0.04 6.97 6.99 2ovsB1 GLN 72 HE22 0.15 0.00 -0.09 -0.04 7.69 7.72 2ovsB1 LEU 73 H -0.17 0.75 0.37 -0.55 8.37 8.77 2ovsB1 LEU 73 HA -0.05 0.21 0.97 -0.75 4.35 4.72 2ovsB1 LEU 73 HB2 -0.15 -0.01 0.02 -0.04 1.64 1.45 2ovsB1 LEU 73 HB3 -0.12 0.07 -0.18 -0.04 1.64 1.37 2ovsB1 LEU 73 HG 0.07 -0.07 -0.27 -0.04 1.64 1.33 2ovsB1 LEU 73 HD13 -0.19 -0.01 -0.21 -0.04 0.93 0.49 2ovsB1 LEU 73 HD23 0.05 0.01 -0.34 -0.04 0.89 0.58 2ovsB1 VAL 74 H -0.29 0.75 0.27 -0.55 8.24 8.42 2ovsB1 VAL 74 HA -0.15 0.25 0.95 -0.75 4.13 4.43 2ovsB1 VAL 74 HB -0.65 -0.04 0.14 -0.04 2.12 1.52 2ovsB1 VAL 74 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.70 2ovsB1 VAL 74 HG23 -0.18 -0.02 -0.11 -0.04 0.95 0.61 2ovsB1 ILE 75 H -0.08 0.83 0.28 -0.55 8.25 8.73 2ovsB1 ILE 75 HA -0.07 0.16 0.83 -0.75 4.18 4.35 2ovsB1 ILE 75 HB -0.05 -0.09 0.02 -0.04 1.89 1.74 2ovsB1 ILE 75 HG12 -0.09 0.00 -0.25 -0.04 1.49 1.12 2ovsB1 ILE 75 HG13 -0.07 0.02 -0.22 -0.04 1.21 0.89 2ovsB1 ILE 75 HG23 -0.05 0.06 -0.16 -0.04 0.93 0.74 2ovsB1 ILE 75 HD13 -0.12 -0.00 -0.36 -0.04 0.88 0.37 2ovsB1 PRO 76 HA 0.01 -0.06 0.46 -0.51 4.44 4.34 2ovsB1 PRO 76 HB2 0.01 0.23 0.09 -0.04 2.28 2.57 2ovsB1 PRO 76 HB3 0.03 -0.04 0.23 -0.04 2.02 2.19 2ovsB1 PRO 76 HG2 0.04 -0.11 0.22 -0.04 2.03 2.14 2ovsB1 PRO 76 HG3 0.06 0.08 0.25 -0.04 2.03 2.38 2ovsB1 PRO 76 HD2 -0.02 0.07 0.13 -0.04 3.68 3.82 2ovsB1 PRO 76 HD3 -0.02 0.22 0.32 -0.04 3.65 4.12 2ovsB1 LYS 77 H 0.01 0.08 0.26 -0.55 8.42 8.21 2ovsB1 LYS 77 HA -0.01 0.11 0.59 -0.75 4.32 4.26 2ovsB1 LYS 77 HB2 0.00 -0.03 0.17 -0.04 1.87 1.97 2ovsB1 LYS 77 HB3 0.00 -0.00 0.12 -0.04 1.79 1.87 2ovsB1 LYS 77 HG2 -0.00 0.03 0.02 -0.04 1.46 1.46 2ovsB1 LYS 77 HG3 -0.00 -0.01 0.12 -0.04 1.46 1.53 2ovsB1 LYS 77 HD2 0.00 -0.06 0.03 -0.04 1.69 1.62 2ovsB1 LYS 77 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 2ovsB1 LYS 77 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 2ovsB1 LYS 77 HE3 0.00 0.05 0.00 -0.04 2.99 3.00 2ovsB1 LYS 78 H 0.00 -0.02 0.00 -0.55 8.42 7.86 2ovsB1 LYS 78 HA 0.00 0.37 0.97 -0.75 4.32 4.91 2ovsB1 LYS 78 HB2 0.00 -0.08 0.10 -0.04 1.87 1.85 2ovsB1 LYS 78 HB3 0.00 0.05 -0.01 -0.04 1.79 1.79 2ovsB1 LYS 78 HG2 0.00 -0.13 -0.18 -0.04 1.46 1.11 2ovsB1 LYS 78 HG3 0.00 -0.01 -0.04 -0.04 1.46 1.37 2ovsB1 LYS 78 HD2 0.00 0.01 -0.11 -0.04 1.69 1.55 2ovsB1 LYS 78 HD3 0.00 0.13 -0.21 -0.04 1.68 1.57 2ovsB1 LYS 78 HE2 0.00 -0.04 -0.10 -0.04 2.99 2.81 2ovsB1 LYS 78 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 2ovsB1 VAL 79 H 0.00 0.69 0.35 -0.55 8.24 8.74 2ovsB1 VAL 79 HA 0.01 0.10 0.83 -0.75 4.13 4.32 2ovsB1 VAL 79 HB -0.00 0.05 -0.18 -0.04 2.12 1.95 2ovsB1 VAL 79 HG13 0.01 0.19 -0.11 -0.04 0.97 1.02 2ovsB1 VAL 79 HG23 -0.01 -0.03 -0.30 -0.04 0.95 0.57 2ovsB1 LEU 80 H 0.03 0.34 0.22 -0.55 8.37 8.42 2ovsB1 LEU 80 HA 0.02 0.21 0.54 -0.75 4.35 4.37 2ovsB1 LEU 80 HB2 0.04 -0.05 0.17 -0.04 1.64 1.76 2ovsB1 LEU 80 HB3 0.03 0.01 -0.08 -0.04 1.64 1.57 2ovsB1 LEU 80 HG 0.02 -0.05 -0.13 -0.04 1.64 1.44 2ovsB1 LEU 80 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2ovsB1 LEU 80 HD23 0.01 0.03 -0.22 -0.04 0.89 0.67 2ovsB1 SER 81 H 0.02 0.72 0.32 -0.55 8.46 8.97 2ovsB1 SER 81 HA 0.05 0.12 1.00 -0.75 4.49 4.91 2ovsB1 SER 81 HB2 0.03 0.11 0.18 -0.04 3.95 4.23 2ovsB1 SER 81 HB3 0.02 -0.10 -0.25 -0.04 3.93 3.56 2ovsB1 ASN 82 H 0.05 0.72 0.38 -0.55 8.53 9.13 2ovsB1 ASN 82 HA 0.02 0.26 0.81 -0.75 4.76 5.11 2ovsB1 ASN 82 HB2 0.07 -0.01 0.19 -0.04 2.88 3.08 2ovsB1 ASN 82 HB3 0.03 -0.28 0.28 -0.04 2.79 2.78 2ovsB1 ASN 82 HD21 0.04 0.09 -0.11 -0.04 7.03 7.01 2ovsB1 ASN 82 HD22 0.07 -0.08 -0.05 -0.04 7.74 7.63 2ovsB1 ASP 83 H 0.00 0.17 0.17 -0.55 8.40 8.19 2ovsB1 ASP 83 HA -0.05 0.25 0.65 -0.75 4.63 4.72 2ovsB1 ASP 83 HB2 -0.03 -0.04 0.09 -0.04 2.71 2.68 2ovsB1 ASP 83 HB3 -0.09 0.03 0.17 -0.04 2.70 2.77 2ovsB1 ASN 84 H 0.03 -0.24 -0.19 -0.55 8.53 7.58 2ovsB1 ASN 84 HA 0.01 0.22 0.54 -0.75 4.76 4.78 2ovsB1 ASN 84 HB2 0.05 -0.07 -0.06 -0.04 2.88 2.76 2ovsB1 ASN 84 HB3 0.11 0.01 0.13 -0.04 2.79 3.01 2ovsB1 ASN 84 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.91 2ovsB1 ASN 84 HD22 0.02 -0.08 -0.12 -0.04 7.74 7.52 2ovsB1 ASN 85 H 0.08 -0.08 0.12 -0.55 8.53 8.10 2ovsB1 ASN 85 HA 0.07 0.38 1.08 -0.75 4.76 5.54 2ovsB1 ASN 85 HB2 0.14 -0.07 -0.01 -0.04 2.88 2.90 2ovsB1 ASN 85 HB3 0.31 0.05 0.06 -0.04 2.79 3.17 2ovsB1 ASN 85 HD21 0.11 0.07 -0.14 -0.04 7.03 7.02 2ovsB1 ASN 85 HD22 0.09 -0.15 -0.11 -0.04 7.74 7.53 2ovsB1 LEU 86 H -0.03 0.56 0.37 -0.55 8.37 8.71 2ovsB1 LEU 86 HA 0.07 0.25 0.70 -0.75 4.35 4.62 2ovsB1 LEU 86 HB2 0.02 0.05 0.02 -0.04 1.64 1.68 2ovsB1 LEU 86 HB3 0.03 0.08 -0.19 -0.04 1.64 1.52 2ovsB1 LEU 86 HG -0.06 -0.11 -0.26 -0.04 1.64 1.17 2ovsB1 LEU 86 HD13 -0.06 0.02 -0.22 -0.04 0.93 0.63 2ovsB1 LEU 86 HD23 -0.05 0.02 -0.31 -0.04 0.89 0.52 2ovsB1 THR 87 H 0.07 0.54 0.38 -0.55 8.28 8.72 2ovsB1 THR 87 HA 0.10 0.33 1.10 -0.75 4.39 5.17 2ovsB1 THR 87 HB 0.12 0.01 0.17 -0.04 4.32 4.58 2ovsB1 THR 87 HG23 0.25 -0.03 -0.04 -0.04 1.22 1.36 2ovsB1 LEU 88 H 0.07 0.55 0.41 -0.55 8.37 8.85 2ovsB1 LEU 88 HA 0.05 0.07 0.53 -0.75 4.35 4.25 2ovsB1 LEU 88 HB2 0.01 0.02 0.04 -0.04 1.64 1.68 2ovsB1 LEU 88 HB3 0.01 0.16 0.11 -0.04 1.64 1.88 2ovsB1 LEU 88 HG -0.01 -0.02 -0.40 -0.04 1.64 1.17 2ovsB1 LEU 88 HD13 -0.02 -0.04 -0.17 -0.04 0.93 0.65 2ovsB1 LEU 88 HD23 -0.05 0.02 -0.18 -0.04 0.89 0.64 2ovsB1 HIS 89 H 0.11 0.27 0.22 -0.55 8.41 8.46 2ovsB1 HIS 89 HA 0.02 0.21 1.04 -0.75 4.63 5.15 2ovsB1 HIS 89 HB2 -0.05 -0.01 0.03 -0.04 3.26 3.19 2ovsB1 HIS 89 HB3 -0.04 -0.01 0.21 -0.04 3.20 3.31 2ovsB1 HIS 89 HD2 -0.03 -0.04 -0.17 -0.04 6.97 6.67 2ovsB1 HIS 89 HE1 -2.04 0.01 -0.11 -0.04 7.75 5.56 2ovsB1 CYS 90 H -0.18 0.70 0.33 -0.55 8.50 8.80 2ovsB1 CYS 90 HA -0.05 0.28 1.06 -0.75 4.58 5.12 2ovsB1 CYS 90 HB2 -0.10 -0.11 0.08 -0.04 2.97 2.80 2ovsB1 CYS 90 HB3 -0.11 0.05 -0.07 -0.04 2.97 2.80 2ovsB1 HIS 91 H -0.09 0.22 0.25 -0.55 8.41 8.24 2ovsB1 HIS 91 HA 0.06 0.22 1.20 -0.75 4.63 5.35 2ovsB1 HIS 91 HB2 0.12 0.18 0.21 -0.04 3.26 3.74 2ovsB1 HIS 91 HB3 0.11 -0.03 0.04 -0.04 3.20 3.28 2ovsB1 HIS 91 HD2 0.07 0.05 0.04 -0.04 6.97 7.08 2ovsB1 HIS 91 HE1 0.02 -0.10 -0.07 -0.04 7.75 7.56 2ovsB1 VAL 92 H 0.14 0.70 0.35 -0.55 8.24 8.88 2ovsB1 VAL 92 HA 0.04 0.17 0.67 -0.75 4.13 4.25 2ovsB1 VAL 92 HB 0.03 0.08 0.21 -0.04 2.12 2.40 2ovsB1 VAL 92 HG13 0.03 0.01 -0.10 -0.04 0.97 0.86 2ovsB1 VAL 92 HG23 -0.14 -0.01 -0.08 -0.04 0.95 0.68 2ovsB1 ARG 93 H -0.00 0.65 0.29 -0.55 8.46 8.85 2ovsB1 ARG 93 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 2ovsB1 ARG 93 HB2 -0.06 0.02 -0.06 -0.04 1.90 1.76 2ovsB1 ARG 93 HB3 0.00 -0.02 0.14 -0.04 1.80 1.88 2ovsB1 ARG 93 HG2 0.02 0.02 -0.19 -0.04 1.67 1.48 2ovsB1 ARG 93 HG3 0.00 -0.02 -0.03 -0.04 1.67 1.58 2ovsB1 ARG 93 HD2 -0.05 0.01 -0.07 -0.04 3.22 3.06 2ovsB1 ARG 93 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.12 2ovsB1 GLY 94 H 0.15 0.11 0.18 -0.55 8.43 8.32 2ovsB1 GLY 94 HA2 0.06 -0.02 0.35 -0.51 4.01 3.89 2ovsB1 GLY 94 HA3 0.05 0.21 0.78 -0.51 4.01 4.54 2ovsB1 ASN 95 H 0.16 0.70 -0.22 -0.55 8.53 8.62 2ovsB1 ASN 95 HA 0.04 0.08 0.73 -0.75 4.76 4.85 2ovsB1 ASN 95 HB2 0.03 0.13 -0.24 -0.04 2.88 2.75 2ovsB1 ASN 95 HB3 0.03 -0.01 0.09 -0.04 2.79 2.86 2ovsB1 ASN 95 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.97 2ovsB1 ASN 95 HD22 -0.01 0.06 -0.03 -0.04 7.74 7.72 2ovsB1 GLU 96 H -0.02 0.18 0.09 -0.55 8.60 8.30 2ovsB1 GLU 96 HA -0.07 0.13 0.48 -0.75 4.29 4.08 2ovsB1 GLU 96 HB2 -0.07 0.01 0.05 -0.04 2.09 2.04 2ovsB1 GLU 96 HB3 -0.16 0.04 0.09 -0.04 1.99 1.92 2ovsB1 GLU 96 HG2 -0.67 -0.01 -0.01 -0.04 2.34 1.61 2ovsB1 GLU 96 HG3 -0.16 0.00 0.04 -0.04 2.34 2.18 2ovsB1 LYS 97 H 0.06 0.02 -0.34 -0.55 8.42 7.61 2ovsB1 LYS 97 HA 0.20 0.12 0.45 -0.75 4.32 4.34 2ovsB1 LEU 98 H 0.08 0.37 -0.32 -0.55 8.37 7.95 2ovsB1 LEU 98 HA -0.22 0.10 0.83 -0.75 4.35 4.31 2ovsB1 LEU 98 HB2 -0.02 0.05 0.17 -0.04 1.64 1.80 2ovsB1 LEU 98 HB3 -0.10 -0.06 0.04 -0.04 1.64 1.49 2ovsB1 LEU 98 HG -0.15 0.01 0.02 -0.04 1.64 1.47 2ovsB1 LEU 98 HD13 -0.10 0.01 -0.10 -0.04 0.93 0.71 2ovsB1 LEU 98 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.74 2ovsB1 PHE 99 H -0.58 0.14 0.25 -0.55 8.34 7.60 2ovsB1 PHE 99 HA -0.08 0.14 0.79 -0.75 4.62 4.72 2ovsB1 PHE 99 HB2 -0.43 0.07 -0.06 -0.04 3.15 2.69 2ovsB1 PHE 99 HB3 -0.04 0.08 -0.23 -0.04 3.06 2.83 2ovsB1 PHE 99 HD2 -0.01 0.13 -0.46 -0.04 7.28 6.91 2ovsB1 PHE 99 HE2 0.08 0.02 -0.10 -0.04 7.38 7.35 2ovsB1 PHE 99 HZ 0.08 0.02 -0.01 -0.04 7.32 7.37 2ovsB1 VAL 100 H 0.03 0.74 0.37 -0.55 8.24 8.83 2ovsB1 VAL 100 HA 0.12 0.26 0.93 -0.75 4.13 4.69 2ovsB1 VAL 100 HB 0.05 0.02 -0.17 -0.04 2.12 1.98 2ovsB1 VAL 100 HG13 -0.02 -0.03 -0.30 -0.04 0.97 0.59 2ovsB1 VAL 100 HG23 -0.13 -0.00 -0.09 -0.04 0.95 0.69 2ovsB1 ASP 101 H 0.18 0.75 0.40 -0.55 8.40 9.18 2ovsB1 ASP 101 HA 0.08 0.22 1.09 -0.75 4.63 5.28 2ovsB1 ASP 101 HB2 0.17 -0.01 0.22 -0.04 2.71 3.05 2ovsB1 ASP 101 HB3 0.14 0.03 0.07 -0.04 2.70 2.89 2ovsB1 VAL 102 H 0.09 0.79 0.39 -0.55 8.24 8.96 2ovsB1 VAL 102 HA 0.20 0.26 1.09 -0.75 4.13 4.92 2ovsB1 VAL 102 HB 0.03 -0.02 0.01 -0.04 2.12 2.09 2ovsB1 VAL 102 HG13 0.06 0.00 -0.29 -0.04 0.97 0.71 2ovsB1 VAL 102 HG23 -0.02 -0.00 -0.31 -0.04 0.95 0.58 2ovsB1 TYR 103 H 0.22 0.70 0.43 -0.55 8.29 9.09 2ovsB1 TYR 103 HA 0.06 0.24 1.09 -0.75 4.56 5.20 2ovsB1 TYR 103 HB2 0.06 -0.02 0.06 -0.04 3.06 3.11 2ovsB1 TYR 103 HB3 0.06 -0.04 0.19 -0.04 2.98 3.16 2ovsB1 TYR 103 HD2 0.05 -0.03 -0.04 -0.04 7.15 7.10 2ovsB1 TYR 103 HE2 0.06 -0.05 -0.07 -0.04 6.85 6.75 2ovsB1 ALA 104 H -0.33 0.79 0.37 -0.55 8.40 8.68 2ovsB1 ALA 104 HA -0.19 0.27 1.11 -0.75 4.34 4.78 2ovsB1 ALA 104 HB3 -0.09 -0.01 -0.11 -0.04 1.41 1.15 2ovsB1 LYS 105 H -0.06 0.66 0.34 -0.55 8.42 8.80 2ovsB1 LYS 105 HA -0.03 0.26 1.12 -0.75 4.32 4.91 2ovsB1 LYS 105 HB2 -0.02 -0.06 -0.04 -0.04 1.87 1.70 2ovsB1 LYS 105 HB3 0.02 -0.10 0.13 -0.04 1.79 1.80 2ovsB1 LYS 105 HG2 0.06 0.25 -0.15 -0.04 1.46 1.58 2ovsB1 LYS 105 HG3 0.13 0.02 0.10 -0.04 1.46 1.67 2ovsB1 LYS 105 HD2 0.19 -0.06 -0.02 -0.04 1.69 1.76 2ovsB1 LYS 105 HD3 0.08 -0.05 -0.03 -0.04 1.68 1.64 2ovsB1 LYS 105 HE2 0.12 -0.02 0.01 -0.04 2.99 3.05 2ovsB1 LYS 105 HE3 0.08 -0.07 -0.00 -0.04 2.99 2.96 2ovsB1 PHE 106 H 0.20 0.72 0.29 -0.55 8.34 8.99 2ovsB1 PHE 106 HA -0.71 0.02 0.49 -0.75 4.62 3.67 2ovsB1 PHE 106 HB2 -0.15 0.02 0.04 -0.04 3.15 3.02 2ovsB1 PHE 106 HB3 -0.10 -0.04 0.21 -0.04 3.06 3.09 2ovsB1 PHE 106 HD2 -0.59 0.00 -0.20 -0.04 7.28 6.46 2ovsB1 PHE 106 HE2 -0.13 0.13 -0.17 -0.04 7.38 7.17 2ovsB1 PHE 106 HZ -0.09 -0.06 -0.19 -0.04 7.32 6.95 2ovsB1 ILE 107 H -0.86 0.62 0.51 -0.55 8.25 7.97 2ovsB1 ILE 107 HA -0.22 0.13 0.99 -0.75 4.18 4.32 2ovsB1 ILE 107 HB -0.31 0.07 0.19 -0.04 1.89 1.79 2ovsB1 ILE 107 HG12 -0.09 -0.01 -0.05 -0.04 1.49 1.30 2ovsB1 ILE 107 HG13 -0.16 0.05 0.11 -0.04 1.21 1.17 2ovsB1 ILE 107 HG23 -0.13 -0.03 -0.05 -0.04 0.93 0.68 2ovsB1 ILE 107 HD13 -0.05 -0.03 -0.14 -0.04 0.88 0.62 2ovsB1 GLU 108 H -0.90 0.32 0.39 -0.55 8.60 7.86 2ovsB1 GLU 108 HA -0.37 0.13 0.55 -0.75 4.29 3.85 2ovsB1 GLU 108 HB2 -0.12 0.07 0.13 -0.04 2.09 2.13 2ovsB1 GLU 108 HB3 -0.16 0.10 0.01 -0.04 1.99 1.90 2ovsB1 GLU 108 HG2 -0.21 -0.10 -0.12 -0.04 2.34 1.87 2ovsB1 GLU 108 HG3 -0.18 -0.01 -0.04 -0.04 2.34 2.07 2ovsB1 PRO 109 HA 0.13 0.20 0.64 -0.51 4.44 4.91 2ovsB1 PRO 109 HB2 0.08 0.07 0.08 -0.04 2.28 2.47 2ovsB1 PRO 109 HB3 0.21 0.08 0.13 -0.04 2.02 2.40 2ovsB1 PRO 109 HG2 0.04 -0.01 -0.02 -0.04 2.03 2.00 2ovsB1 PRO 109 HG3 0.09 0.02 0.06 -0.04 2.03 2.16 2ovsB1 PRO 109 HD2 0.02 0.06 0.25 -0.04 3.68 3.97 2ovsB1 PRO 109 HD3 0.25 0.16 0.17 -0.04 3.65 4.18 2ovsB1 LEU 110 H 0.05 0.16 0.11 -0.55 8.37 8.14 2ovsB1 LEU 110 HA -0.01 0.17 0.87 -0.75 4.35 4.63 2ovsB1 LEU 110 HB2 0.01 -0.02 0.08 -0.04 1.64 1.66 2ovsB1 LEU 110 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 2ovsB1 LEU 110 HG 0.05 -0.02 0.08 -0.04 1.64 1.71 2ovsB1 LEU 110 HD13 0.02 0.01 -0.16 -0.04 0.93 0.76 2ovsB1 LEU 110 HD23 0.03 -0.01 0.03 -0.04 0.89 0.90 2ovsB1 VAL 111 H -0.00 0.08 0.05 -0.55 8.24 7.82 2ovsB1 VAL 111 HA 0.01 0.16 0.28 -0.75 4.13 3.83 2ovsB1 VAL 111 HB -0.00 -0.01 0.09 -0.04 2.12 2.15 2ovsB1 VAL 111 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 2ovsB1 VAL 111 HG23 -0.01 0.01 0.01 -0.04 0.95 0.93