============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 11 1.000 3.795 5.280 4.951 -99.200 -91.000 HIS 16 0.900 15.149 4.235 8.573 -99.200 -91.000 TYR 18 0.840 6.987 1.190 6.596 -99.200 -91.000 PHE 40 1.000 13.795 -4.101 5.691 -99.200 -91.000 PHE 72 1.000 -0.175 3.569 -9.180 -99.200 -91.000 TYR 77 0.840 5.291 10.927 -7.418 -99.200 -91.000 TYR 79 0.840 6.102 4.465 -9.585 -99.200 -91.000 HIS 80 0.900 14.969 8.791 -11.717 -99.200 -91.000 PHE 97 1.000 -5.266 0.625 -7.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ovyA9 GLY 24 H 0.00 0.34 -0.41 -0.55 8.43 7.82 1ovyA9 GLY 24 HA2 0.01 -0.02 0.04 -0.51 4.01 3.53 1ovyA9 GLY 24 HA3 -0.00 -0.01 0.07 -0.51 4.01 3.56 1ovyA9 THR 25 H -0.01 0.27 -0.02 -0.55 8.28 7.96 1ovyA9 THR 25 HA -0.01 0.24 0.88 -0.75 4.39 4.76 1ovyA9 THR 25 HB -0.01 0.02 -0.01 -0.04 4.32 4.27 1ovyA9 THR 25 HG23 -0.02 0.00 0.05 -0.04 1.22 1.21 1ovyA9 THR 26 H -0.00 0.19 -0.42 -0.55 8.28 7.50 1ovyA9 THR 26 HA -0.00 0.05 0.29 -0.75 4.39 3.97 1ovyA9 THR 26 HB -0.01 -0.03 -0.10 -0.04 4.32 4.14 1ovyA9 THR 26 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 1ovyA9 GLU 27 H -0.00 0.16 -0.04 -0.55 8.60 8.17 1ovyA9 GLU 27 HA 0.01 0.10 0.35 -0.75 4.29 3.99 1ovyA9 GLU 27 HB2 0.00 0.26 -0.26 -0.04 2.09 2.05 1ovyA9 GLU 27 HB3 -0.00 -0.01 -0.16 -0.04 1.99 1.78 1ovyA9 GLU 27 HG2 0.01 -0.08 0.08 -0.04 2.34 2.31 1ovyA9 GLU 27 HG3 0.01 0.05 0.16 -0.04 2.34 2.51 1ovyA9 ARG 28 H 0.01 0.16 0.12 -0.55 8.46 8.21 1ovyA9 ARG 28 HA 0.02 0.06 0.30 -0.75 4.34 3.97 1ovyA9 ARG 28 HB2 -0.00 0.22 0.13 -0.04 1.90 2.20 1ovyA9 ARG 28 HB3 0.01 -0.02 0.18 -0.04 1.80 1.93 1ovyA9 ARG 28 HG2 0.01 0.03 -0.01 -0.04 1.67 1.65 1ovyA9 ARG 28 HG3 0.00 -0.07 -0.29 -0.04 1.67 1.27 1ovyA9 ARG 28 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.11 1ovyA9 ARG 28 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1ovyA9 PRO 29 HA 0.02 0.04 0.50 -0.51 4.44 4.49 1ovyA9 PRO 29 HB2 0.02 0.20 -0.10 -0.04 2.28 2.36 1ovyA9 PRO 29 HB3 0.02 -0.08 -0.00 -0.04 2.02 1.91 1ovyA9 PRO 29 HG2 0.06 -0.07 0.12 -0.04 2.03 2.09 1ovyA9 PRO 29 HG3 0.03 0.08 0.01 -0.04 2.03 2.10 1ovyA9 PRO 29 HD2 0.04 0.06 0.17 -0.04 3.68 3.90 1ovyA9 PRO 29 HD3 0.02 -0.07 -0.04 -0.04 3.65 3.53 1ovyA9 ARG 30 H 0.04 0.17 0.29 -0.55 8.46 8.41 1ovyA9 ARG 30 HA 0.10 -0.12 0.33 -0.75 4.34 3.89 1ovyA9 ARG 30 HB2 0.10 -0.05 -0.16 -0.04 1.90 1.75 1ovyA9 ARG 30 HB3 0.20 0.07 0.13 -0.04 1.80 2.15 1ovyA9 ARG 30 HG2 0.20 -0.06 -0.00 -0.04 1.67 1.76 1ovyA9 ARG 30 HG3 0.23 0.08 0.30 -0.04 1.67 2.25 1ovyA9 ARG 30 HD2 0.09 -0.05 -0.16 -0.04 3.22 3.06 1ovyA9 ARG 30 HD3 0.07 -0.07 -1.09 -0.04 3.22 2.08 1ovyA9 LEU 31 H 0.15 0.11 0.14 -0.55 8.37 8.22 1ovyA9 LEU 31 HA 0.05 -0.20 0.59 -0.75 4.35 4.03 1ovyA9 LEU 31 HB2 -0.00 0.08 -0.06 -0.04 1.64 1.61 1ovyA9 LEU 31 HB3 0.16 0.04 0.14 -0.04 1.64 1.93 1ovyA9 LEU 31 HG 0.06 0.41 0.11 -0.04 1.64 2.18 1ovyA9 LEU 31 HD13 -0.05 0.06 -0.10 -0.04 0.93 0.80 1ovyA9 LEU 31 HD23 0.08 -0.04 -0.48 -0.04 0.89 0.41 1ovyA9 SER 32 H 0.13 0.43 0.21 -0.55 8.46 8.67 1ovyA9 SER 32 HA 0.15 0.06 0.94 -0.75 4.49 4.89 1ovyA9 SER 32 HB2 0.34 -0.07 -0.12 -0.04 3.95 4.05 1ovyA9 SER 32 HB3 0.05 0.09 -0.04 -0.04 3.93 3.99 1ovyA9 VAL 33 H 0.21 0.13 0.07 -0.55 8.24 8.10 1ovyA9 VAL 33 HA 0.11 0.28 1.00 -0.75 4.13 4.77 1ovyA9 VAL 33 HB 0.07 -0.05 -0.05 -0.04 2.12 2.05 1ovyA9 VAL 33 HG13 0.08 0.03 -0.20 -0.04 0.97 0.83 1ovyA9 VAL 33 HG23 0.07 -0.02 0.12 -0.04 0.95 1.09 1ovyA9 PHE 34 H -0.18 0.58 0.17 -0.55 8.34 8.36 1ovyA9 PHE 34 HA 0.04 0.15 0.82 -0.75 4.62 4.88 1ovyA9 PHE 34 HB2 0.03 0.02 -0.05 -0.04 3.15 3.11 1ovyA9 PHE 34 HB3 0.02 0.07 -0.14 -0.04 3.06 2.97 1ovyA9 PHE 34 HD2 0.02 -0.11 -0.46 -0.04 7.28 6.69 1ovyA9 PHE 34 HE2 -0.13 0.04 -0.20 -0.04 7.38 7.05 1ovyA9 PHE 34 HZ -0.30 0.03 -0.18 -0.04 7.32 6.83 1ovyA9 ARG 35 H 0.19 0.23 0.11 -0.55 8.46 8.43 1ovyA9 ARG 35 HA 0.03 -0.04 0.89 -0.75 4.34 4.48 1ovyA9 ARG 35 HB2 0.06 0.02 -0.20 -0.04 1.90 1.73 1ovyA9 ARG 35 HB3 0.06 -0.02 -0.03 -0.04 1.80 1.76 1ovyA9 ARG 35 HG2 0.11 -0.01 0.19 -0.04 1.67 1.92 1ovyA9 ARG 35 HG3 0.09 -0.04 0.09 -0.04 1.67 1.77 1ovyA9 ARG 35 HD2 0.07 -0.01 0.01 -0.04 3.22 3.25 1ovyA9 ARG 35 HD3 0.06 0.07 0.03 -0.04 3.22 3.34 1ovyA9 SER 36 H 0.09 0.31 0.30 -0.55 8.46 8.61 1ovyA9 SER 36 HA 0.19 0.09 0.51 -0.75 4.49 4.53 1ovyA9 SER 36 HB2 0.28 0.01 0.16 -0.04 3.95 4.36 1ovyA9 SER 36 HB3 0.20 0.03 0.09 -0.04 3.93 4.21 1ovyA9 ASN 37 H 0.12 0.39 0.18 -0.55 8.53 8.67 1ovyA9 ASN 37 HA 0.08 0.02 0.34 -0.75 4.76 4.45 1ovyA9 ASN 37 HB2 0.08 0.02 0.03 -0.04 2.88 2.97 1ovyA9 ASN 37 HB3 0.11 0.06 0.05 -0.04 2.79 2.96 1ovyA9 ASN 37 HD21 0.05 -0.00 0.04 -0.04 7.03 7.08 1ovyA9 ASN 37 HD22 0.04 0.03 -0.00 -0.04 7.74 7.77 1ovyA9 LYS 38 H 0.06 0.11 -0.12 -0.55 8.42 7.92 1ovyA9 LYS 38 HA -0.02 0.02 0.31 -0.75 4.32 3.87 1ovyA9 LYS 38 HB2 0.09 0.22 0.40 -0.04 1.87 2.55 1ovyA9 LYS 38 HB3 -0.14 -0.04 0.10 -0.04 1.79 1.66 1ovyA9 LYS 38 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.34 1ovyA9 LYS 38 HG3 0.07 -0.13 -0.72 -0.04 1.46 0.64 1ovyA9 LYS 38 HD2 0.11 0.06 -0.01 -0.04 1.69 1.81 1ovyA9 LYS 38 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1ovyA9 LYS 38 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.92 1ovyA9 LYS 38 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1ovyA9 HIS 39 H 0.25 0.60 -0.94 -0.55 8.41 7.78 1ovyA9 HIS 39 HA -0.05 0.23 0.85 -0.75 4.63 4.91 1ovyA9 HIS 39 HB2 -0.01 0.09 -0.00 -0.04 3.26 3.30 1ovyA9 HIS 39 HB3 -0.10 -0.16 -0.22 -0.04 3.20 2.68 1ovyA9 HIS 39 HD2 0.02 0.55 0.12 -0.04 6.97 7.62 1ovyA9 HIS 39 HE1 -0.03 -0.04 0.08 -0.04 7.75 7.71 1ovyA9 ILE 40 H -0.03 0.30 -0.01 -0.55 8.25 7.97 1ovyA9 ILE 40 HA -0.01 -0.04 0.39 -0.75 4.18 3.77 1ovyA9 ILE 40 HB -0.07 0.02 0.09 -0.04 1.89 1.90 1ovyA9 ILE 40 HG12 -0.05 0.14 0.06 -0.04 1.49 1.59 1ovyA9 ILE 40 HG13 -0.03 -0.04 0.00 -0.04 1.21 1.10 1ovyA9 ILE 40 HG23 -0.02 0.03 -0.44 -0.04 0.93 0.46 1ovyA9 ILE 40 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 1ovyA9 TYR 41 H -0.06 0.12 0.64 -0.55 8.29 8.44 1ovyA9 TYR 41 HA -0.18 -0.03 0.70 -0.75 4.56 4.29 1ovyA9 TYR 41 HB2 -0.33 -0.10 0.11 -0.04 3.06 2.71 1ovyA9 TYR 41 HB3 -1.38 -0.01 -0.06 -0.04 2.98 1.48 1ovyA9 TYR 41 HD2 -0.19 -0.00 -0.33 -0.04 7.15 6.58 1ovyA9 TYR 41 HE2 0.00 0.13 -0.10 -0.04 6.85 6.83 1ovyA9 ALA 42 H -0.42 0.21 0.16 -0.55 8.40 7.81 1ovyA9 ALA 42 HA -0.04 0.14 0.99 -0.75 4.34 4.68 1ovyA9 ALA 42 HB3 -0.07 0.03 0.22 -0.04 1.41 1.55 1ovyA9 GLN 43 H 0.09 0.45 0.24 -0.55 8.47 8.71 1ovyA9 GLN 43 HA 0.16 -0.02 0.51 -0.75 4.36 4.26 1ovyA9 GLN 43 HB2 0.30 0.02 -0.32 -0.04 2.15 2.11 1ovyA9 GLN 43 HB3 0.45 0.07 0.02 -0.04 2.02 2.51 1ovyA9 GLN 43 HG2 0.19 0.02 -0.12 -0.04 2.40 2.45 1ovyA9 GLN 43 HG3 0.13 -0.01 -0.35 -0.04 2.39 2.12 1ovyA9 GLN 43 HE21 0.05 0.04 -0.06 -0.04 6.97 6.96 1ovyA9 GLN 43 HE22 0.06 0.01 0.01 -0.04 7.69 7.72 1ovyA9 ILE 44 H 0.07 0.12 -0.56 -0.55 8.25 7.33 1ovyA9 ILE 44 HA 0.03 -0.00 0.92 -0.75 4.18 4.38 1ovyA9 ILE 44 HB -0.02 0.01 0.09 -0.04 1.89 1.93 1ovyA9 ILE 44 HG12 0.00 -0.12 -0.43 -0.04 1.49 0.90 1ovyA9 ILE 44 HG13 0.01 0.15 0.02 -0.04 1.21 1.35 1ovyA9 ILE 44 HG23 -0.06 -0.01 -0.08 -0.04 0.93 0.74 1ovyA9 ILE 44 HD13 -0.04 -0.00 -0.10 -0.04 0.88 0.69 1ovyA9 ILE 45 H 0.04 0.21 -0.04 -0.55 8.25 7.90 1ovyA9 ILE 45 HA -0.00 0.10 1.06 -0.75 4.18 4.59 1ovyA9 ILE 45 HB 0.02 -0.01 -0.06 -0.04 1.89 1.80 1ovyA9 ILE 45 HG12 0.00 -0.02 0.09 -0.04 1.49 1.53 1ovyA9 ILE 45 HG13 0.00 -0.07 -0.00 -0.04 1.21 1.09 1ovyA9 ILE 45 HG23 0.02 -0.10 0.16 -0.04 0.93 0.97 1ovyA9 ILE 45 HD13 0.00 -0.08 -0.14 -0.04 0.88 0.62 1ovyA9 ASP 46 H -0.03 0.18 0.11 -0.55 8.40 8.11 1ovyA9 ASP 46 HA -0.11 -0.11 0.12 -0.75 4.63 3.78 1ovyA9 ASP 46 HB2 -0.04 -0.05 -0.06 -0.04 2.71 2.52 1ovyA9 ASP 46 HB3 -0.06 0.03 -0.15 -0.04 2.70 2.48 1ovyA9 ASP 47 H -0.09 -0.19 -0.02 -0.55 8.40 7.56 1ovyA9 ASP 47 HA 0.06 0.26 0.62 -0.75 4.63 4.81 1ovyA9 ASP 47 HB2 0.15 0.09 -0.03 -0.04 2.71 2.87 1ovyA9 ASP 47 HB3 0.17 -0.22 0.19 -0.04 2.70 2.79 1ovyA9 THR 48 H 0.26 0.11 0.20 -0.55 8.28 8.31 1ovyA9 THR 48 HA 0.07 0.25 0.86 -0.75 4.39 4.81 1ovyA9 THR 48 HB 0.09 0.05 0.10 -0.04 4.32 4.51 1ovyA9 THR 48 HG23 0.11 0.02 -0.02 -0.04 1.22 1.30 1ovyA9 LYS 49 H 0.15 -0.08 0.11 -0.55 8.42 8.05 1ovyA9 LYS 49 HA 0.03 0.15 0.52 -0.75 4.32 4.27 1ovyA9 LYS 49 HB2 0.19 0.09 0.08 -0.04 1.87 2.19 1ovyA9 LYS 49 HB3 0.08 -0.13 0.32 -0.04 1.79 2.02 1ovyA9 LYS 49 HG2 0.07 0.23 -0.01 -0.04 1.46 1.70 1ovyA9 LYS 49 HG3 0.13 -0.19 -0.69 -0.04 1.46 0.66 1ovyA9 LYS 49 HD2 0.11 -0.00 -0.03 -0.04 1.69 1.72 1ovyA9 LYS 49 HD3 0.07 0.02 0.03 -0.04 1.68 1.75 1ovyA9 LYS 49 HE2 0.05 0.04 -0.01 -0.04 2.99 3.03 1ovyA9 LYS 49 HE3 0.06 -0.04 -0.05 -0.04 2.99 2.92 1ovyA9 SER 50 H -0.12 -0.18 0.02 -0.55 8.46 7.63 1ovyA9 SER 50 HA -0.78 0.27 0.33 -0.75 4.49 3.55 1ovyA9 SER 50 HB2 -0.22 -0.31 0.19 -0.04 3.95 3.58 1ovyA9 SER 50 HB3 -0.38 0.13 -0.10 -0.04 3.93 3.55 1ovyA9 ALA 51 H -0.14 -0.05 -0.13 -0.55 8.40 7.53 1ovyA9 ALA 51 HA -0.06 0.04 -0.01 -0.75 4.34 3.55 1ovyA9 ALA 51 HB3 -0.09 0.05 -0.17 -0.04 1.41 1.16 1ovyA9 THR 52 H -0.07 0.15 0.05 -0.55 8.28 7.86 1ovyA9 THR 52 HA -0.03 0.16 0.74 -0.75 4.39 4.51 1ovyA9 THR 52 HB -0.02 -0.14 0.15 -0.04 4.32 4.27 1ovyA9 THR 52 HG23 -0.03 0.07 -0.07 -0.04 1.22 1.15 1ovyA9 ILE 53 H -0.01 0.13 0.21 -0.55 8.25 8.03 1ovyA9 ILE 53 HA -0.01 -0.10 0.99 -0.75 4.18 4.31 1ovyA9 ILE 53 HB -0.00 0.01 0.06 -0.04 1.89 1.92 1ovyA9 ILE 53 HG12 -0.01 -0.00 -0.09 -0.04 1.49 1.34 1ovyA9 ILE 53 HG13 -0.01 0.01 0.09 -0.04 1.21 1.25 1ovyA9 ILE 53 HG23 -0.00 -0.00 0.12 -0.04 0.93 1.01 1ovyA9 ILE 53 HD13 -0.01 0.01 0.01 -0.04 0.88 0.86 1ovyA9 VAL 54 H 0.00 0.11 0.00 -0.55 8.24 7.81 1ovyA9 VAL 54 HA 0.05 0.07 0.44 -0.75 4.13 3.94 1ovyA9 VAL 54 HB 0.04 -0.09 0.18 -0.04 2.12 2.21 1ovyA9 VAL 54 HG13 0.02 0.01 -0.23 -0.04 0.97 0.72 1ovyA9 VAL 54 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 1ovyA9 SER 55 H 0.08 0.26 0.10 -0.55 8.46 8.35 1ovyA9 SER 55 HA 0.02 0.10 0.33 -0.75 4.49 4.18 1ovyA9 SER 55 HB2 0.06 -0.18 -0.41 -0.04 3.95 3.37 1ovyA9 SER 55 HB3 0.09 0.29 -0.53 -0.04 3.93 3.75 1ovyA9 ALA 56 H 0.02 0.23 0.11 -0.55 8.40 8.21 1ovyA9 ALA 56 HA 0.01 0.11 0.54 -0.75 4.34 4.25 1ovyA9 ALA 56 HB3 -0.04 -0.01 -0.10 -0.04 1.41 1.22 1ovyA9 SER 57 H -0.20 0.35 0.21 -0.55 8.46 8.27 1ovyA9 SER 57 HA -0.13 0.02 0.44 -0.75 4.49 4.07 1ovyA9 SER 57 HB2 -2.33 -0.02 -0.14 -0.04 3.95 1.43 1ovyA9 SER 57 HB3 -0.84 -0.01 0.09 -0.04 3.93 3.13 1ovyA9 THR 58 H -0.22 0.15 0.06 -0.55 8.28 7.72 1ovyA9 THR 58 HA 0.01 -0.17 0.37 -0.75 4.39 3.83 1ovyA9 THR 58 HB -0.26 -0.08 0.12 -0.04 4.32 4.06 1ovyA9 THR 58 HG23 -0.24 0.09 -0.09 -0.04 1.22 0.93 1ovyA9 LEU 59 H 0.04 -0.06 0.19 -0.55 8.37 7.99 1ovyA9 LEU 59 HA 0.03 0.00 0.40 -0.75 4.35 4.03 1ovyA9 LEU 59 HB2 0.03 0.03 0.16 -0.04 1.64 1.83 1ovyA9 LEU 59 HB3 0.02 -0.10 -0.37 -0.04 1.64 1.15 1ovyA9 LEU 59 HG 0.15 0.10 0.02 -0.04 1.64 1.87 1ovyA9 LEU 59 HD13 0.06 -0.01 0.08 -0.04 0.93 1.02 1ovyA9 LEU 59 HD23 0.23 -0.02 -0.07 -0.04 0.89 1.00 1ovyA9 ASP 60 H 0.22 -0.17 -0.22 -0.55 8.40 7.68 1ovyA9 ASP 60 HA -0.07 0.27 0.63 -0.75 4.63 4.70 1ovyA9 ASP 60 HB2 -0.23 0.39 0.10 -0.04 2.71 2.93 1ovyA9 ASP 60 HB3 -1.14 -0.23 0.04 -0.04 2.70 1.33 1ovyA9 LYS 61 H -0.33 0.12 0.14 -0.55 8.42 7.80 1ovyA9 LYS 61 HA -0.09 0.27 0.71 -0.75 4.32 4.45 1ovyA9 LYS 61 HB2 -0.11 0.07 0.10 -0.04 1.87 1.90 1ovyA9 LYS 61 HB3 -0.17 -0.13 0.21 -0.04 1.79 1.66 1ovyA9 LYS 61 HG2 -0.07 0.04 -0.00 -0.04 1.46 1.39 1ovyA9 LYS 61 HG3 -0.08 0.03 -0.20 -0.04 1.46 1.17 1ovyA9 LYS 61 HD2 -0.04 0.04 -0.02 -0.04 1.69 1.64 1ovyA9 LYS 61 HD3 -0.05 -0.01 0.06 -0.04 1.68 1.65 1ovyA9 LYS 61 HE2 -0.05 -0.05 -0.02 -0.04 2.99 2.83 1ovyA9 LYS 61 HE3 -0.04 0.02 0.00 -0.04 2.99 2.93 1ovyA9 GLU 62 H -0.30 0.10 0.11 -0.55 8.60 7.95 1ovyA9 GLU 62 HA -0.05 0.17 0.31 -0.75 4.29 3.97 1ovyA9 GLU 62 HB2 -0.30 -0.12 0.04 -0.04 2.09 1.67 1ovyA9 GLU 62 HB3 0.01 0.08 -0.01 -0.04 1.99 2.03 1ovyA9 GLU 62 HG2 -0.07 0.04 0.01 -0.04 2.34 2.28 1ovyA9 GLU 62 HG3 -0.05 0.09 0.04 -0.04 2.34 2.38 1ovyA9 PHE 63 H -0.37 -0.15 -0.77 -0.55 8.34 6.50 1ovyA9 PHE 63 HA -0.02 0.17 0.35 -0.75 4.62 4.36 1ovyA9 PHE 63 HB2 -0.04 -0.10 -0.22 -0.04 3.15 2.74 1ovyA9 PHE 63 HB3 -0.03 -0.11 -0.30 -0.04 3.06 2.58 1ovyA9 PHE 63 HD2 -0.07 0.08 -0.37 -0.04 7.28 6.88 1ovyA9 PHE 63 HE2 -0.11 0.07 -0.17 -0.04 7.38 7.12 1ovyA9 PHE 63 HZ -0.09 -0.01 -0.24 -0.04 7.32 6.93 1ovyA9 GLY 64 H 0.04 0.09 -0.45 -0.55 8.43 7.56 1ovyA9 GLY 64 HA2 0.02 0.04 0.31 -0.51 4.01 3.87 1ovyA9 GLY 64 HA3 0.04 0.10 0.31 -0.51 4.01 3.94 1ovyA9 LEU 65 H 0.06 -0.04 -0.15 -0.55 8.37 7.70 1ovyA9 LEU 65 HA 0.02 -0.21 0.40 -0.75 4.35 3.80 1ovyA9 LEU 65 HB2 0.03 0.37 0.17 -0.04 1.64 2.16 1ovyA9 LEU 65 HB3 0.02 -0.03 0.06 -0.04 1.64 1.64 1ovyA9 LEU 65 HG 0.01 -0.05 0.02 -0.04 1.64 1.58 1ovyA9 LEU 65 HD13 0.02 0.03 -0.24 -0.04 0.93 0.70 1ovyA9 LEU 65 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1ovyA9 ASP 66 H -0.01 -0.14 0.09 -0.55 8.40 7.78 1ovyA9 ASP 66 HA 0.13 -0.19 0.43 -0.75 4.63 4.25 1ovyA9 ASP 66 HB2 0.08 -0.03 -0.10 -0.04 2.71 2.61 1ovyA9 ASP 66 HB3 0.05 0.43 0.26 -0.04 2.70 3.40 1ovyA9 SER 67 H 0.06 -0.14 0.12 -0.55 8.46 7.96 1ovyA9 SER 67 HA -0.06 0.21 0.42 -0.75 4.49 4.31 1ovyA9 SER 67 HB2 0.04 0.57 -0.27 -0.04 3.95 4.25 1ovyA9 SER 67 HB3 -0.37 -0.25 -0.11 -0.04 3.93 3.17 1ovyA9 THR 68 H -0.34 0.09 0.11 -0.55 8.28 7.58 1ovyA9 THR 68 HA -0.50 -0.01 0.44 -0.75 4.39 3.56 1ovyA9 THR 68 HB -0.16 -0.05 0.13 -0.04 4.32 4.19 1ovyA9 THR 68 HG23 -0.22 0.05 0.08 -0.04 1.22 1.09 1ovyA9 ASN 69 H 0.07 -0.14 -0.51 -0.55 8.53 7.40 1ovyA9 ASN 69 HA -0.32 0.05 0.33 -0.75 4.76 4.06 1ovyA9 ASN 69 HB2 -0.25 0.11 0.03 -0.04 2.88 2.73 1ovyA9 ASN 69 HB3 -0.39 -0.05 0.05 -0.04 2.79 2.37 1ovyA9 ASN 69 HD21 0.02 -0.33 -0.06 -0.04 7.03 6.62 1ovyA9 ASN 69 HD22 -0.04 0.17 -0.04 -0.04 7.74 7.79 1ovyA9 ASN 70 H -0.13 0.23 -0.55 -0.55 8.53 7.53 1ovyA9 ASN 70 HA -0.08 0.20 0.97 -0.75 4.76 5.10 1ovyA9 ASN 70 HB2 -0.08 0.06 0.04 -0.04 2.88 2.86 1ovyA9 ASN 70 HB3 -0.08 -0.12 0.07 -0.04 2.79 2.62 1ovyA9 ASN 70 HD21 -0.04 0.05 0.02 -0.04 7.03 7.02 1ovyA9 ASN 70 HD22 -0.05 0.02 -0.00 -0.04 7.74 7.67 1ovyA9 ILE 71 H -0.07 0.23 0.19 -0.55 8.25 8.05 1ovyA9 ILE 71 HA -0.09 0.05 0.36 -0.75 4.18 3.75 1ovyA9 ILE 71 HB -0.05 0.02 0.06 -0.04 1.89 1.88 1ovyA9 ILE 71 HG12 -0.05 -0.03 0.19 -0.04 1.49 1.56 1ovyA9 ILE 71 HG13 -0.04 0.12 0.13 -0.04 1.21 1.38 1ovyA9 ILE 71 HG23 -0.06 0.01 -0.02 -0.04 0.93 0.83 1ovyA9 ILE 71 HD13 -0.04 0.00 0.20 -0.04 0.88 1.00 1ovyA9 GLU 72 H -0.08 0.01 -0.66 -0.55 8.60 7.32 1ovyA9 GLU 72 HA -0.05 0.10 0.31 -0.75 4.29 3.89 1ovyA9 GLU 72 HB2 -0.05 0.02 0.05 -0.04 2.09 2.07 1ovyA9 GLU 72 HB3 -0.08 -0.04 0.08 -0.04 1.99 1.91 1ovyA9 GLU 72 HG2 -0.03 0.04 -0.03 -0.04 2.34 2.27 1ovyA9 GLU 72 HG3 -0.04 -0.00 -0.27 -0.04 2.34 1.99 1ovyA9 ALA 73 H -0.16 0.32 -0.03 -0.55 8.40 7.98 1ovyA9 ALA 73 HA -0.09 0.12 0.37 -0.75 4.34 3.98 1ovyA9 ALA 73 HB3 -0.71 0.09 -0.23 -0.04 1.41 0.52 1ovyA9 ALA 74 H -0.30 0.32 -0.02 -0.55 8.40 7.85 1ovyA9 ALA 74 HA -0.04 -0.07 0.34 -0.75 4.34 3.80 1ovyA9 ALA 74 HB3 -0.15 0.05 0.16 -0.04 1.41 1.42 1ovyA9 LYS 75 H -0.08 0.38 -0.79 -0.55 8.42 7.38 1ovyA9 LYS 75 HA -0.04 -0.02 0.42 -0.75 4.32 3.92 1ovyA9 LYS 75 HB2 -0.05 -0.03 0.04 -0.04 1.87 1.79 1ovyA9 LYS 75 HB3 -0.04 0.26 0.16 -0.04 1.79 2.13 1ovyA9 LYS 75 HG2 -0.03 0.01 -0.08 -0.04 1.46 1.33 1ovyA9 LYS 75 HG3 -0.03 -0.05 0.06 -0.04 1.46 1.39 1ovyA9 LYS 75 HD2 -0.04 0.03 -0.02 -0.04 1.69 1.63 1ovyA9 LYS 75 HD3 -0.05 -0.05 -0.03 -0.04 1.68 1.51 1ovyA9 LYS 75 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1ovyA9 LYS 75 HE3 -0.05 -0.01 -0.14 -0.04 2.99 2.75 1ovyA9 LYS 76 H 0.03 0.49 -0.11 -0.55 8.42 8.28 1ovyA9 LYS 76 HA 0.03 0.09 0.45 -0.75 4.32 4.13 1ovyA9 LYS 76 HB2 0.08 0.04 0.15 -0.04 1.87 2.10 1ovyA9 LYS 76 HB3 0.26 0.03 0.25 -0.04 1.79 2.29 1ovyA9 LYS 76 HG2 0.04 -0.03 -0.30 -0.04 1.46 1.14 1ovyA9 LYS 76 HG3 0.05 0.04 0.00 -0.04 1.46 1.51 1ovyA9 LYS 76 HD2 0.21 -0.13 -0.06 -0.04 1.69 1.67 1ovyA9 LYS 76 HD3 0.03 0.00 -0.05 -0.04 1.68 1.62 1ovyA9 LYS 76 HE2 0.14 0.04 -0.08 -0.04 2.99 3.04 1ovyA9 LYS 76 HE3 0.07 0.05 -0.03 -0.04 2.99 3.05 1ovyA9 VAL 77 H 0.21 0.28 -0.02 -0.55 8.24 8.16 1ovyA9 VAL 77 HA -0.01 0.15 0.64 -0.75 4.13 4.15 1ovyA9 VAL 77 HB 0.04 -0.03 -0.02 -0.04 2.12 2.08 1ovyA9 VAL 77 HG13 -0.10 0.01 -0.07 -0.04 0.97 0.77 1ovyA9 VAL 77 HG23 -0.26 0.01 -0.02 -0.04 0.95 0.64 1ovyA9 GLY 78 H 0.06 0.30 0.02 -0.55 8.43 8.26 1ovyA9 GLY 78 HA2 -0.02 -0.15 0.36 -0.51 4.01 3.70 1ovyA9 GLY 78 HA3 -0.03 0.19 0.42 -0.51 4.01 4.08 1ovyA9 GLU 79 H -0.01 0.15 -0.97 -0.55 8.60 7.23 1ovyA9 GLU 79 HA -0.04 0.03 0.47 -0.75 4.29 4.00 1ovyA9 GLU 79 HB2 -0.03 0.02 0.14 -0.04 2.09 2.18 1ovyA9 GLU 79 HB3 -0.01 0.15 0.16 -0.04 1.99 2.25 1ovyA9 GLU 79 HG2 -0.02 -0.05 -0.26 -0.04 2.34 1.98 1ovyA9 GLU 79 HG3 -0.03 -0.01 -0.04 -0.04 2.34 2.22 1ovyA9 LEU 80 H -0.01 0.36 0.01 -0.55 8.37 8.18 1ovyA9 LEU 80 HA -0.02 0.04 0.39 -0.75 4.35 4.01 1ovyA9 LEU 80 HB2 -0.02 0.09 0.22 -0.04 1.64 1.89 1ovyA9 LEU 80 HB3 -0.03 -0.03 0.25 -0.04 1.64 1.80 1ovyA9 LEU 80 HG -0.02 -0.01 -0.21 -0.04 1.64 1.35 1ovyA9 LEU 80 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 1ovyA9 LEU 80 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.81 1ovyA9 VAL 81 H -0.02 0.51 -0.16 -0.55 8.24 8.02 1ovyA9 VAL 81 HA -0.02 -0.00 0.32 -0.75 4.13 3.67 1ovyA9 VAL 81 HB -0.01 -0.04 -0.03 -0.04 2.12 1.99 1ovyA9 VAL 81 HG13 -0.01 -0.05 -0.09 -0.04 0.97 0.77 1ovyA9 VAL 81 HG23 -0.01 -0.04 -0.15 -0.04 0.95 0.71 1ovyA9 ALA 82 H -0.03 0.23 -0.52 -0.55 8.40 7.54 1ovyA9 ALA 82 HA -0.05 -0.04 0.39 -0.75 4.34 3.89 1ovyA9 ALA 82 HB3 -0.05 -0.00 0.16 -0.04 1.41 1.47 1ovyA9 LYS 83 H -0.03 0.60 -0.13 -0.55 8.42 8.31 1ovyA9 LYS 83 HA -0.02 0.06 0.41 -0.75 4.32 4.02 1ovyA9 LYS 83 HB2 -0.02 0.00 0.09 -0.04 1.87 1.90 1ovyA9 LYS 83 HB3 -0.02 0.05 0.21 -0.04 1.79 1.99 1ovyA9 LYS 83 HG2 -0.01 -0.01 -0.21 -0.04 1.46 1.19 1ovyA9 LYS 83 HG3 -0.01 0.02 0.00 -0.04 1.46 1.43 1ovyA9 LYS 83 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1ovyA9 LYS 83 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 1ovyA9 LYS 83 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 1ovyA9 LYS 83 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1ovyA9 ARG 84 H -0.02 0.46 0.04 -0.55 8.46 8.39 1ovyA9 ARG 84 HA -0.02 0.02 0.32 -0.75 4.34 3.91 1ovyA9 ARG 84 HB2 -0.02 -0.03 0.01 -0.04 1.90 1.83 1ovyA9 ARG 84 HB3 -0.02 -0.03 0.09 -0.04 1.80 1.80 1ovyA9 ARG 84 HG2 -0.02 0.11 0.18 -0.04 1.67 1.90 1ovyA9 ARG 84 HG3 -0.02 0.15 0.04 -0.04 1.67 1.80 1ovyA9 ARG 84 HD2 -0.02 -0.10 -0.00 -0.04 3.22 3.05 1ovyA9 ARG 84 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.10 1ovyA9 ALA 85 H -0.03 0.42 -0.68 -0.55 8.40 7.57 1ovyA9 ALA 85 HA -0.04 -0.13 0.24 -0.75 4.34 3.65 1ovyA9 ALA 85 HB3 -0.05 -0.03 0.14 -0.04 1.41 1.43 1ovyA9 LEU 86 H -0.03 0.46 0.00 -0.55 8.37 8.26 1ovyA9 LEU 86 HA -0.02 -0.02 0.34 -0.75 4.35 3.90 1ovyA9 LEU 86 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 1ovyA9 LEU 86 HB3 -0.02 -0.04 0.17 -0.04 1.64 1.70 1ovyA9 LEU 86 HG -0.01 0.10 -0.01 -0.04 1.64 1.68 1ovyA9 LEU 86 HD13 -0.00 -0.02 -0.23 -0.04 0.93 0.64 1ovyA9 LEU 86 HD23 -0.01 -0.06 -0.01 -0.04 0.89 0.76 1ovyA9 GLU 87 H -0.02 0.21 -0.57 -0.55 8.60 7.68 1ovyA9 GLU 87 HA -0.01 -0.01 0.44 -0.75 4.29 3.95 1ovyA9 GLU 87 HB2 -0.01 0.18 0.12 -0.04 2.09 2.33 1ovyA9 GLU 87 HB3 -0.01 -0.12 0.08 -0.04 1.99 1.91 1ovyA9 GLU 87 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1ovyA9 GLU 87 HG3 -0.01 0.06 -0.04 -0.04 2.34 2.31 1ovyA9 LYS 88 H -0.02 0.42 -0.28 -0.55 8.42 7.98 1ovyA9 LYS 88 HA -0.01 0.03 0.71 -0.75 4.32 4.29 1ovyA9 LYS 88 HB2 -0.03 -0.08 -0.06 -0.04 1.87 1.66 1ovyA9 LYS 88 HB3 -0.03 -0.11 0.19 -0.04 1.79 1.79 1ovyA9 LYS 88 HG2 -0.02 -0.11 -0.10 -0.04 1.46 1.19 1ovyA9 LYS 88 HG3 -0.02 -0.07 0.00 -0.04 1.46 1.34 1ovyA9 LYS 88 HD2 -0.01 0.08 -0.42 -0.04 1.69 1.29 1ovyA9 LYS 88 HD3 -0.02 0.35 -0.12 -0.04 1.68 1.85 1ovyA9 LYS 88 HE2 -0.02 -0.11 -0.10 -0.04 2.99 2.72 1ovyA9 LYS 88 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.83 1ovyA9 GLY 89 H -0.02 -0.07 0.01 -0.55 8.43 7.80 1ovyA9 GLY 89 HA2 -0.02 -0.26 0.06 -0.51 4.01 3.28 1ovyA9 GLY 89 HA3 -0.04 0.54 -0.37 -0.51 4.01 3.62 1ovyA9 ILE 90 H 0.03 -0.07 0.23 -0.55 8.25 7.89 1ovyA9 ILE 90 HA 0.02 0.05 0.48 -0.75 4.18 3.98 1ovyA9 ILE 90 HB 0.07 -0.03 0.17 -0.04 1.89 2.06 1ovyA9 ILE 90 HG12 0.04 -0.08 0.19 -0.04 1.49 1.60 1ovyA9 ILE 90 HG13 0.04 -0.03 0.08 -0.04 1.21 1.27 1ovyA9 ILE 90 HG23 0.04 -0.01 0.04 -0.04 0.93 0.96 1ovyA9 ILE 90 HD13 0.02 0.00 -0.01 -0.04 0.88 0.86 1ovyA9 LYS 91 H 0.05 0.30 0.14 -0.55 8.42 8.36 1ovyA9 LYS 91 HA 0.04 0.16 0.79 -0.75 4.32 4.56 1ovyA9 LYS 91 HB2 0.10 -0.12 0.17 -0.04 1.87 1.97 1ovyA9 LYS 91 HB3 0.09 -0.10 -0.08 -0.04 1.79 1.65 1ovyA9 LYS 91 HG2 0.22 0.03 0.05 -0.04 1.46 1.72 1ovyA9 LYS 91 HG3 0.26 0.44 -0.05 -0.04 1.46 2.07 1ovyA9 LYS 91 HD2 0.15 -0.08 -0.12 -0.04 1.69 1.60 1ovyA9 LYS 91 HD3 0.13 -0.05 -0.05 -0.04 1.68 1.67 1ovyA9 LYS 91 HE2 0.40 -0.05 -0.04 -0.04 2.99 3.26 1ovyA9 LYS 91 HE3 0.33 -0.07 -0.05 -0.04 2.99 3.16 1ovyA9 GLN 92 H 0.05 -0.09 0.22 -0.55 8.47 8.11 1ovyA9 GLN 92 HA -0.03 0.23 0.35 -0.75 4.36 4.15 1ovyA9 GLN 92 HB2 0.03 -0.29 0.22 -0.04 2.15 2.06 1ovyA9 GLN 92 HB3 -0.03 -0.15 0.07 -0.04 2.02 1.87 1ovyA9 GLN 92 HG2 0.00 0.20 0.20 -0.04 2.40 2.76 1ovyA9 GLN 92 HG3 -0.02 -0.04 0.10 -0.04 2.39 2.40 1ovyA9 GLN 92 HE21 0.03 -0.07 0.21 -0.04 6.97 7.10 1ovyA9 GLN 92 HE22 0.03 0.06 0.15 -0.04 7.69 7.88 1ovyA9 VAL 93 H -0.10 0.13 -0.07 -0.55 8.24 7.65 1ovyA9 VAL 93 HA -0.08 0.10 0.43 -0.75 4.13 3.83 1ovyA9 VAL 93 HB -0.51 0.21 -0.37 -0.04 2.12 1.41 1ovyA9 VAL 93 HG13 -0.18 -0.06 -0.19 -0.04 0.97 0.51 1ovyA9 VAL 93 HG23 -0.99 -0.02 -0.06 -0.04 0.95 -0.17 1ovyA9 VAL 94 H -0.46 0.19 -0.13 -0.55 8.24 7.29 1ovyA9 VAL 94 HA -0.17 0.07 0.59 -0.75 4.13 3.86 1ovyA9 VAL 94 HB -0.34 0.13 0.30 -0.04 2.12 2.17 1ovyA9 VAL 94 HG13 -0.16 -0.03 0.02 -0.04 0.97 0.76 1ovyA9 VAL 94 HG23 -0.21 0.04 -0.36 -0.04 0.95 0.38 1ovyA9 PHE 95 H 0.12 0.18 0.03 -0.55 8.34 8.12 1ovyA9 PHE 95 HA 0.14 -0.13 0.31 -0.75 4.62 4.18 1ovyA9 PHE 95 HB2 0.11 0.20 -0.14 -0.04 3.15 3.29 1ovyA9 PHE 95 HB3 0.27 -0.08 0.16 -0.04 3.06 3.37 1ovyA9 PHE 95 HD2 0.28 0.01 -0.10 -0.04 7.28 7.42 1ovyA9 PHE 95 HE2 0.27 0.12 -0.06 -0.04 7.38 7.68 1ovyA9 PHE 95 HZ 0.13 -0.32 -0.02 -0.04 7.32 7.07 1ovyA9 ASP 96 H 0.19 -0.07 0.23 -0.55 8.40 8.20 1ovyA9 ASP 96 HA 0.15 0.37 0.88 -0.75 4.63 5.28 1ovyA9 ASP 96 HB2 0.14 0.02 0.11 -0.04 2.71 2.94 1ovyA9 ASP 96 HB3 0.09 -0.20 0.21 -0.04 2.70 2.75 1ovyA9 ARG 97 H 0.03 0.19 0.17 -0.55 8.46 8.30 1ovyA9 ARG 97 HA -0.01 0.13 0.35 -0.75 4.34 4.05 1ovyA9 ARG 97 HB2 0.00 0.03 0.15 -0.04 1.90 2.05 1ovyA9 ARG 97 HB3 -0.00 -0.06 0.08 -0.04 1.80 1.78 1ovyA9 ARG 97 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.64 1ovyA9 ARG 97 HG3 -0.00 0.02 -0.04 -0.04 1.67 1.60 1ovyA9 ARG 97 HD2 -0.01 0.05 0.13 -0.04 3.22 3.35 1ovyA9 ARG 97 HD3 -0.01 -0.00 0.05 -0.04 3.22 3.22 1ovyA9 GLY 98 H -0.03 -0.17 -0.52 -0.55 8.43 7.17 1ovyA9 GLY 98 HA2 -0.20 0.19 0.72 -0.51 4.01 4.21 1ovyA9 GLY 98 HA3 -0.14 -0.05 0.26 -0.51 4.01 3.58 1ovyA9 GLY 99 H -0.06 -0.22 0.00 -0.55 8.43 7.61 1ovyA9 GLY 99 HA2 -0.03 -0.10 0.31 -0.51 4.01 3.69 1ovyA9 GLY 99 HA3 0.22 -0.19 0.42 -0.51 4.01 3.95 1ovyA9 TYR 100 H 0.49 -0.00 0.05 -0.55 8.29 8.28 1ovyA9 TYR 100 HA -0.05 0.16 0.39 -0.75 4.56 4.31 1ovyA9 TYR 100 HB2 -0.08 -0.20 0.22 -0.04 3.06 2.96 1ovyA9 TYR 100 HB3 -0.03 0.24 0.12 -0.04 2.98 3.27 1ovyA9 TYR 100 HD2 0.05 -0.06 -0.02 -0.04 7.15 7.09 1ovyA9 TYR 100 HE2 0.10 -0.15 -0.03 -0.04 6.85 6.73 1ovyA9 LEU 101 H -0.12 0.16 0.14 -0.55 8.37 8.01 1ovyA9 LEU 101 HA -0.33 0.15 0.51 -0.75 4.35 3.92 1ovyA9 LEU 101 HB2 -0.17 0.00 0.12 -0.04 1.64 1.55 1ovyA9 LEU 101 HB3 -0.09 0.04 0.04 -0.04 1.64 1.59 1ovyA9 LEU 101 HG -0.11 -0.05 0.07 -0.04 1.64 1.51 1ovyA9 LEU 101 HD13 -0.09 0.01 0.02 -0.04 0.93 0.83 1ovyA9 LEU 101 HD23 -0.07 0.02 -0.01 -0.04 0.89 0.79 1ovyA9 TYR 102 H -0.02 -0.04 -0.12 -0.55 8.29 7.56 1ovyA9 TYR 102 HA 0.25 -0.16 0.15 -0.75 4.56 4.04 1ovyA9 TYR 102 HB2 0.11 0.25 0.34 -0.04 3.06 3.72 1ovyA9 TYR 102 HB3 0.11 -0.16 0.09 -0.04 2.98 2.99 1ovyA9 TYR 102 HD2 0.18 -0.13 -0.09 -0.04 7.15 7.08 1ovyA9 TYR 102 HE2 0.17 -0.15 0.02 -0.04 6.85 6.84 1ovyA9 HIS 103 H 0.27 0.08 -0.01 -0.55 8.41 8.21 1ovyA9 HIS 103 HA 0.08 0.06 0.27 -0.75 4.63 4.28 1ovyA9 HIS 103 HB2 0.06 0.03 -0.25 -0.04 3.26 3.06 1ovyA9 HIS 103 HB3 0.02 0.20 0.47 -0.04 3.20 3.85 1ovyA9 HIS 103 HD2 0.02 0.03 -0.02 -0.04 6.97 6.96 1ovyA9 HIS 103 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 1ovyA9 GLY 104 H 0.12 -0.01 -0.09 -0.55 8.43 7.91 1ovyA9 GLY 104 HA2 0.12 0.24 0.43 -0.51 4.01 4.29 1ovyA9 GLY 104 HA3 0.14 -0.02 0.27 -0.51 4.01 3.89 1ovyA9 ARG 105 H 0.09 0.16 0.09 -0.55 8.46 8.25 1ovyA9 ARG 105 HA 0.01 0.24 0.74 -0.75 4.34 4.58 1ovyA9 ARG 105 HB2 0.05 -0.06 0.16 -0.04 1.90 2.01 1ovyA9 ARG 105 HB3 0.01 0.03 0.02 -0.04 1.80 1.82 1ovyA9 ARG 105 HG2 0.00 0.06 0.02 -0.04 1.67 1.71 1ovyA9 ARG 105 HG3 0.03 -0.02 -0.03 -0.04 1.67 1.61 1ovyA9 ARG 105 HD2 0.03 -0.01 0.01 -0.04 3.22 3.22 1ovyA9 ARG 105 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1ovyA9 VAL 106 H 0.08 0.16 0.06 -0.55 8.24 8.00 1ovyA9 VAL 106 HA 0.01 0.18 0.36 -0.75 4.13 3.92 1ovyA9 VAL 106 HB 0.05 0.04 -0.16 -0.04 2.12 2.01 1ovyA9 VAL 106 HG13 0.08 0.02 -0.12 -0.04 0.97 0.90 1ovyA9 VAL 106 HG23 0.10 -0.00 -0.25 -0.04 0.95 0.76 1ovyA9 LYS 107 H 0.17 0.03 -0.26 -0.55 8.42 7.81 1ovyA9 LYS 107 HA 0.30 0.11 0.16 -0.75 4.32 4.14 1ovyA9 LYS 107 HB2 0.18 -0.13 -0.26 -0.04 1.87 1.63 1ovyA9 LYS 107 HB3 0.35 -0.17 -0.02 -0.04 1.79 1.91 1ovyA9 LYS 107 HG2 0.72 0.07 -0.09 -0.04 1.46 2.12 1ovyA9 LYS 107 HG3 0.37 -0.10 -0.09 -0.04 1.46 1.60 1ovyA9 LYS 107 HD2 0.23 -0.06 -1.18 -0.04 1.69 0.64 1ovyA9 LYS 107 HD3 0.17 0.16 -0.32 -0.04 1.68 1.65 1ovyA9 LYS 107 HE2 0.27 0.04 -0.11 -0.04 2.99 3.15 1ovyA9 LYS 107 HE3 0.18 -0.25 -0.12 -0.04 2.99 2.77 1ovyA9 ALA 108 H 0.01 0.17 -1.19 -0.55 8.40 6.85 1ovyA9 ALA 108 HA -0.06 0.06 0.31 -0.75 4.34 3.90 1ovyA9 ALA 108 HB3 -0.05 0.08 0.08 -0.04 1.41 1.48 1ovyA9 LEU 109 H -0.07 0.29 -0.05 -0.55 8.37 8.00 1ovyA9 LEU 109 HA -0.09 0.08 0.34 -0.75 4.35 3.92 1ovyA9 LEU 109 HB2 -0.07 0.01 0.11 -0.04 1.64 1.65 1ovyA9 LEU 109 HB3 -0.06 0.06 0.17 -0.04 1.64 1.76 1ovyA9 LEU 109 HG -0.08 0.05 -0.40 -0.04 1.64 1.17 1ovyA9 LEU 109 HD13 -0.05 0.02 0.02 -0.04 0.93 0.88 1ovyA9 LEU 109 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.86 1ovyA9 ALA 110 H -0.15 0.26 -0.17 -0.55 8.40 7.79 1ovyA9 ALA 110 HA -0.25 0.02 0.24 -0.75 4.34 3.59 1ovyA9 ALA 110 HB3 -0.17 0.06 -0.05 -0.04 1.41 1.21 1ovyA9 ASP 111 H -0.42 0.13 -1.01 -0.55 8.40 6.55 1ovyA9 ASP 111 HA -0.45 0.09 0.62 -0.75 4.63 4.14 1ovyA9 ASP 111 HB2 -0.17 -0.10 0.08 -0.04 2.71 2.47 1ovyA9 ASP 111 HB3 -0.15 0.07 0.25 -0.04 2.70 2.83 1ovyA9 ALA 112 H -0.16 0.74 0.23 -0.55 8.40 8.66 1ovyA9 ALA 112 HA -0.07 -0.00 0.39 -0.75 4.34 3.91 1ovyA9 ALA 112 HB3 -0.07 -0.00 0.09 -0.04 1.41 1.39 1ovyA9 ALA 113 H -0.13 0.43 -0.15 -0.55 8.40 8.00 1ovyA9 ALA 113 HA -0.06 0.10 0.46 -0.75 4.34 4.09 1ovyA9 ALA 113 HB3 -0.10 0.03 0.02 -0.04 1.41 1.32 1ovyA9 ARG 114 H -0.16 0.32 -0.08 -0.55 8.46 7.99 1ovyA9 ARG 114 HA -0.01 0.06 0.43 -0.75 4.34 4.06 1ovyA9 ARG 114 HB2 -0.00 0.14 0.30 -0.04 1.90 2.30 1ovyA9 ARG 114 HB3 0.11 -0.04 0.22 -0.04 1.80 2.05 1ovyA9 ARG 114 HG2 0.38 -0.03 -0.01 -0.04 1.67 1.96 1ovyA9 ARG 114 HG3 0.14 -0.07 0.07 -0.04 1.67 1.77 1ovyA9 ARG 114 HD2 0.00 0.12 0.13 -0.04 3.22 3.43 1ovyA9 ARG 114 HD3 0.45 0.05 0.07 -0.04 3.22 3.75 1ovyA9 GLU 115 H -0.04 0.67 -0.42 -0.55 8.60 8.27 1ovyA9 GLU 115 HA 0.04 -0.02 0.41 -0.75 4.29 3.97 1ovyA9 GLU 115 HB2 0.00 -0.07 0.10 -0.04 2.09 2.08 1ovyA9 GLU 115 HB3 -0.02 0.08 0.15 -0.04 1.99 2.16 1ovyA9 GLU 115 HG2 0.00 0.03 -0.25 -0.04 2.34 2.08 1ovyA9 GLU 115 HG3 0.02 -0.06 0.00 -0.04 2.34 2.26 1ovyA9 ALA 116 H -0.02 0.41 -0.08 -0.55 8.40 8.16 1ovyA9 ALA 116 HA -0.00 -0.06 0.36 -0.75 4.34 3.88 1ovyA9 ALA 116 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 1ovyA9 GLY 117 H 0.00 0.21 -0.86 -0.55 8.43 7.24 1ovyA9 GLY 117 HA2 0.03 0.06 0.23 -0.51 4.01 3.82 1ovyA9 GLY 117 HA3 0.02 0.12 0.93 -0.51 4.01 4.56 1ovyA9 LEU 118 H 0.00 0.26 0.04 -0.55 8.37 8.13 1ovyA9 LEU 118 HA 0.01 0.19 0.93 -0.75 4.35 4.73 1ovyA9 LEU 118 HB2 -0.06 -0.12 -0.63 -0.04 1.64 0.79 1ovyA9 LEU 118 HB3 -0.07 -0.11 -0.26 -0.04 1.64 1.15 1ovyA9 LEU 118 HG -0.03 0.09 -0.08 -0.04 1.64 1.58 1ovyA9 LEU 118 HD13 -0.03 -0.07 -0.25 -0.04 0.93 0.54 1ovyA9 LEU 118 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 1ovyA9 GLU 119 H 0.06 0.23 0.07 -0.55 8.60 8.41 1ovyA9 GLU 119 HA 0.15 0.09 0.62 -0.75 4.29 4.39 1ovyA9 GLU 119 HB2 0.11 0.03 0.00 -0.04 2.09 2.19 1ovyA9 GLU 119 HB3 0.12 -0.05 0.00 -0.04 1.99 2.03 1ovyA9 GLU 119 HG2 0.07 0.01 -0.21 -0.04 2.34 2.17 1ovyA9 GLU 119 HG3 0.06 0.09 0.00 -0.04 2.34 2.45 1ovyA9 PHE 120 H 0.39 0.10 0.00 -0.55 8.34 8.28 1ovyA9 PHE 120 HA 0.16 0.13 0.15 -0.75 4.62 4.31 1ovyA9 PHE 120 HB2 0.10 0.84 -0.03 -0.04 3.15 4.02 1ovyA9 PHE 120 HB3 0.26 -0.30 -0.17 -0.04 3.06 2.82 1ovyA9 PHE 120 HD2 0.31 0.07 0.00 -0.04 7.28 7.63 1ovyA9 PHE 120 HE2 0.11 -0.05 -0.00 -0.04 7.38 7.40 1ovyA9 PHE 120 HZ 0.07 -0.11 0.09 -0.04 7.32 7.32