============================================================================= 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 1.347 7.956 3.451 -99.200 -91.000 HIS 16 0.900 16.753 5.372 6.575 -99.200 -91.000 TYR 18 0.840 6.149 1.696 6.686 -99.200 -91.000 PHE 40 1.000 12.485 -2.508 5.836 -99.200 -91.000 PHE 72 1.000 3.608 1.324 -5.916 -99.200 -91.000 TYR 77 0.840 9.463 9.955 -5.976 -99.200 -91.000 TYR 79 0.840 7.272 4.751 -9.832 -99.200 -91.000 HIS 80 0.900 16.238 9.033 -11.418 -99.200 -91.000 PHE 97 1.000 -6.640 -3.064 -7.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ovyA7 GLY 24 H -0.04 0.19 0.06 -0.55 8.43 8.10 1ovyA7 GLY 24 HA2 -0.05 0.05 0.12 -0.51 4.01 3.62 1ovyA7 GLY 24 HA3 -0.03 -0.15 -0.11 -0.51 4.01 3.20 1ovyA7 THR 25 H -0.00 0.18 -0.02 -0.55 8.28 7.89 1ovyA7 THR 25 HA -0.03 0.21 0.71 -0.75 4.39 4.53 1ovyA7 THR 25 HB -0.04 0.06 -0.17 -0.04 4.32 4.14 1ovyA7 THR 25 HG23 0.12 0.02 -0.08 -0.04 1.22 1.24 1ovyA7 THR 26 H 0.01 -0.13 0.03 -0.55 8.28 7.64 1ovyA7 THR 26 HA 0.05 0.13 0.41 -0.75 4.39 4.22 1ovyA7 THR 26 HB 0.03 0.06 -0.01 -0.04 4.32 4.36 1ovyA7 THR 26 HG23 0.03 0.00 0.11 -0.04 1.22 1.32 1ovyA7 GLU 27 H 0.00 0.07 0.03 -0.55 8.60 8.17 1ovyA7 GLU 27 HA -0.00 0.04 0.28 -0.75 4.29 3.85 1ovyA7 GLU 27 HB2 0.01 0.30 0.18 -0.04 2.09 2.53 1ovyA7 GLU 27 HB3 0.00 0.01 0.21 -0.04 1.99 2.17 1ovyA7 GLU 27 HG2 0.01 -0.11 -0.36 -0.04 2.34 1.84 1ovyA7 GLU 27 HG3 0.01 0.04 -0.07 -0.04 2.34 2.27 1ovyA7 ARG 28 H -0.01 -0.28 -0.29 -0.55 8.46 7.33 1ovyA7 ARG 28 HA -0.02 0.13 0.38 -0.75 4.34 4.07 1ovyA7 ARG 28 HB2 -0.01 0.03 -0.47 -0.04 1.90 1.41 1ovyA7 ARG 28 HB3 -0.03 0.01 -0.10 -0.04 1.80 1.64 1ovyA7 ARG 28 HG2 -0.02 -0.02 0.08 -0.04 1.67 1.66 1ovyA7 ARG 28 HG3 -0.01 0.27 0.30 -0.04 1.67 2.18 1ovyA7 ARG 28 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 1ovyA7 ARG 28 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.10 1ovyA7 PRO 29 HA -0.06 -0.24 0.45 -0.51 4.44 4.09 1ovyA7 PRO 29 HB2 -0.09 0.00 0.20 -0.04 2.28 2.35 1ovyA7 PRO 29 HB3 -0.07 -0.02 0.01 -0.04 2.02 1.90 1ovyA7 PRO 29 HG2 -0.05 0.12 0.06 -0.04 2.03 2.12 1ovyA7 PRO 29 HG3 -0.04 -0.00 0.07 -0.04 2.03 2.01 1ovyA7 PRO 29 HD2 -0.05 0.14 0.16 -0.04 3.68 3.89 1ovyA7 PRO 29 HD3 -0.03 0.06 0.11 -0.04 3.65 3.75 1ovyA7 ARG 30 H -0.07 -0.01 0.29 -0.55 8.46 8.12 1ovyA7 ARG 30 HA -0.20 -0.05 0.37 -0.75 4.34 3.71 1ovyA7 ARG 30 HB2 -0.05 -0.02 -0.14 -0.04 1.90 1.64 1ovyA7 ARG 30 HB3 -0.09 0.08 0.09 -0.04 1.80 1.83 1ovyA7 ARG 30 HG2 -0.22 -0.11 0.23 -0.04 1.67 1.54 1ovyA7 ARG 30 HG3 -0.10 0.11 -0.31 -0.04 1.67 1.34 1ovyA7 ARG 30 HD2 -0.03 -0.00 -0.05 -0.04 3.22 3.10 1ovyA7 ARG 30 HD3 -0.06 -0.04 0.06 -0.04 3.22 3.13 1ovyA7 LEU 31 H -0.18 0.07 0.05 -0.55 8.37 7.77 1ovyA7 LEU 31 HA -0.12 -0.16 0.54 -0.75 4.35 3.85 1ovyA7 LEU 31 HB2 -0.31 0.02 -0.09 -0.04 1.64 1.21 1ovyA7 LEU 31 HB3 -0.37 0.01 -0.37 -0.04 1.64 0.87 1ovyA7 LEU 31 HG -1.52 -0.07 -0.42 -0.04 1.64 -0.41 1ovyA7 LEU 31 HD13 -0.05 -0.06 -0.23 -0.04 0.93 0.55 1ovyA7 LEU 31 HD23 -1.23 0.03 -0.21 -0.04 0.89 -0.56 1ovyA7 SER 32 H 0.03 0.56 0.46 -0.55 8.46 8.96 1ovyA7 SER 32 HA 0.13 -0.06 0.99 -0.75 4.49 4.80 1ovyA7 SER 32 HB2 0.48 -0.06 -0.04 -0.04 3.95 4.30 1ovyA7 SER 32 HB3 0.22 0.05 0.00 -0.04 3.93 4.16 1ovyA7 VAL 33 H 0.08 0.17 0.10 -0.55 8.24 8.04 1ovyA7 VAL 33 HA 0.21 0.19 1.04 -0.75 4.13 4.81 1ovyA7 VAL 33 HB 0.05 -0.03 -0.02 -0.04 2.12 2.08 1ovyA7 VAL 33 HG13 0.16 0.04 -0.21 -0.04 0.97 0.91 1ovyA7 VAL 33 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 1ovyA7 PHE 34 H 0.31 0.46 0.23 -0.55 8.34 8.78 1ovyA7 PHE 34 HA 0.05 0.23 0.98 -0.75 4.62 5.13 1ovyA7 PHE 34 HB2 -0.07 -0.00 -0.02 -0.04 3.15 3.02 1ovyA7 PHE 34 HB3 -0.01 0.05 -0.00 -0.04 3.06 3.05 1ovyA7 PHE 34 HD2 -0.01 -0.05 -0.13 -0.04 7.28 7.04 1ovyA7 PHE 34 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1ovyA7 PHE 34 HZ -0.01 0.17 0.06 -0.04 7.32 7.49 1ovyA7 ARG 35 H 0.20 0.22 0.11 -0.55 8.46 8.44 1ovyA7 ARG 35 HA 0.15 -0.04 0.64 -0.75 4.34 4.33 1ovyA7 ARG 35 HB2 0.08 -0.01 -0.02 -0.04 1.90 1.91 1ovyA7 ARG 35 HB3 0.10 0.03 0.12 -0.04 1.80 2.01 1ovyA7 ARG 35 HG2 0.08 0.02 -0.71 -0.04 1.67 1.03 1ovyA7 ARG 35 HG3 0.09 -0.06 -0.41 -0.04 1.67 1.25 1ovyA7 ARG 35 HD2 0.05 -0.06 -0.08 -0.04 3.22 3.08 1ovyA7 ARG 35 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.16 1ovyA7 SER 36 H 0.18 0.14 0.25 -0.55 8.46 8.48 1ovyA7 SER 36 HA 0.22 0.05 0.42 -0.75 4.49 4.43 1ovyA7 SER 36 HB2 0.09 -0.06 -0.37 -0.04 3.95 3.57 1ovyA7 SER 36 HB3 0.04 -0.09 0.08 -0.04 3.93 3.92 1ovyA7 ASN 37 H 0.08 0.39 0.16 -0.55 8.53 8.61 1ovyA7 ASN 37 HA 0.02 0.07 0.35 -0.75 4.76 4.44 1ovyA7 ASN 37 HB2 -0.03 -0.01 -0.04 -0.04 2.88 2.77 1ovyA7 ASN 37 HB3 -0.02 0.05 0.06 -0.04 2.79 2.83 1ovyA7 ASN 37 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 1ovyA7 ASN 37 HD22 0.01 0.02 -0.00 -0.04 7.74 7.73 1ovyA7 LYS 38 H -0.09 0.18 0.44 -0.55 8.42 8.39 1ovyA7 LYS 38 HA -0.03 0.19 0.82 -0.75 4.32 4.54 1ovyA7 LYS 38 HB2 -0.47 -0.03 0.06 -0.04 1.87 1.38 1ovyA7 LYS 38 HB3 -0.18 -0.01 0.04 -0.04 1.79 1.60 1ovyA7 LYS 38 HG2 -0.10 -0.07 -0.08 -0.04 1.46 1.17 1ovyA7 LYS 38 HG3 -0.13 0.01 -0.01 -0.04 1.46 1.29 1ovyA7 LYS 38 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.59 1ovyA7 LYS 38 HD3 -0.03 0.11 -0.18 -0.04 1.68 1.54 1ovyA7 LYS 38 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 1ovyA7 LYS 38 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.82 1ovyA7 HIS 39 H -0.06 0.31 0.21 -0.55 8.41 8.32 1ovyA7 HIS 39 HA 0.04 0.11 0.79 -0.75 4.63 4.82 1ovyA7 HIS 39 HB2 0.02 -0.07 0.07 -0.04 3.26 3.24 1ovyA7 HIS 39 HB3 0.05 0.14 0.07 -0.04 3.20 3.42 1ovyA7 HIS 39 HD2 0.03 0.14 -0.28 -0.04 6.97 6.82 1ovyA7 HIS 39 HE1 0.03 0.01 0.12 -0.04 7.75 7.87 1ovyA7 ILE 40 H 0.15 0.06 0.07 -0.55 8.25 7.97 1ovyA7 ILE 40 HA 0.14 0.05 0.49 -0.75 4.18 4.10 1ovyA7 ILE 40 HB 0.08 -0.01 -0.01 -0.04 1.89 1.91 1ovyA7 ILE 40 HG12 0.09 -0.02 0.03 -0.04 1.49 1.56 1ovyA7 ILE 40 HG13 0.09 -0.20 -0.34 -0.04 1.21 0.71 1ovyA7 ILE 40 HG23 0.10 0.00 -0.09 -0.04 0.93 0.90 1ovyA7 ILE 40 HD13 0.11 0.04 -0.11 -0.04 0.88 0.88 1ovyA7 TYR 41 H 0.22 0.81 0.44 -0.55 8.29 9.22 1ovyA7 TYR 41 HA -0.00 0.07 0.95 -0.75 4.56 4.83 1ovyA7 TYR 41 HB2 0.04 -0.05 -0.17 -0.04 3.06 2.84 1ovyA7 TYR 41 HB3 0.11 -0.04 -0.06 -0.04 2.98 2.94 1ovyA7 TYR 41 HD2 -0.01 0.03 -0.47 -0.04 7.15 6.65 1ovyA7 TYR 41 HE2 -0.06 0.04 -0.14 -0.04 6.85 6.64 1ovyA7 ALA 42 H 0.12 0.42 0.24 -0.55 8.40 8.63 1ovyA7 ALA 42 HA 0.22 0.13 0.86 -0.75 4.34 4.80 1ovyA7 ALA 42 HB3 0.15 0.04 0.17 -0.04 1.41 1.73 1ovyA7 GLN 43 H 0.21 0.56 0.23 -0.55 8.47 8.92 1ovyA7 GLN 43 HA 0.13 -0.05 0.71 -0.75 4.36 4.39 1ovyA7 GLN 43 HB2 -0.07 0.09 -0.11 -0.04 2.15 2.02 1ovyA7 GLN 43 HB3 -0.13 -0.01 -0.23 -0.04 2.02 1.61 1ovyA7 GLN 43 HG2 0.13 -0.03 -0.15 -0.04 2.40 2.31 1ovyA7 GLN 43 HG3 0.11 0.00 0.00 -0.04 2.39 2.46 1ovyA7 GLN 43 HE21 -0.62 0.05 -0.08 -0.04 6.97 6.28 1ovyA7 GLN 43 HE22 -0.19 0.02 -0.10 -0.04 7.69 7.38 1ovyA7 ILE 44 H 0.05 0.21 -0.55 -0.55 8.25 7.41 1ovyA7 ILE 44 HA -0.05 -0.05 0.87 -0.75 4.18 4.20 1ovyA7 ILE 44 HB -0.02 0.10 0.05 -0.04 1.89 1.98 1ovyA7 ILE 44 HG12 -0.07 -0.01 -0.20 -0.04 1.49 1.16 1ovyA7 ILE 44 HG13 0.05 -0.13 -0.21 -0.04 1.21 0.88 1ovyA7 ILE 44 HG23 -0.13 0.00 -0.19 -0.04 0.93 0.58 1ovyA7 ILE 44 HD13 0.02 0.03 -0.10 -0.04 0.88 0.79 1ovyA7 ILE 45 H -0.05 0.28 -0.07 -0.55 8.25 7.86 1ovyA7 ILE 45 HA -0.05 0.22 1.00 -0.75 4.18 4.59 1ovyA7 ILE 45 HB -0.06 0.02 -0.15 -0.04 1.89 1.66 1ovyA7 ILE 45 HG12 -0.06 -0.04 -0.04 -0.04 1.49 1.31 1ovyA7 ILE 45 HG13 -0.07 0.04 -0.15 -0.04 1.21 0.99 1ovyA7 ILE 45 HG23 -0.04 -0.10 0.05 -0.04 0.93 0.79 1ovyA7 ILE 45 HD13 -0.05 -0.01 -0.02 -0.04 0.88 0.76 1ovyA7 ASP 46 H -0.06 0.41 -0.07 -0.55 8.40 8.13 1ovyA7 ASP 46 HA -0.13 -0.05 0.12 -0.75 4.63 3.81 1ovyA7 ASP 46 HB2 -0.07 -0.42 0.04 -0.04 2.71 2.21 1ovyA7 ASP 46 HB3 -0.04 0.30 -0.30 -0.04 2.70 2.62 1ovyA7 ASP 47 H -0.23 -0.16 0.02 -0.55 8.40 7.48 1ovyA7 ASP 47 HA -0.18 0.47 0.85 -0.75 4.63 5.02 1ovyA7 ASP 47 HB2 -0.35 0.01 0.19 -0.04 2.71 2.53 1ovyA7 ASP 47 HB3 -0.44 0.20 0.12 -0.04 2.70 2.53 1ovyA7 THR 48 H -0.17 0.08 0.19 -0.55 8.28 7.83 1ovyA7 THR 48 HA -0.02 0.25 0.78 -0.75 4.39 4.65 1ovyA7 THR 48 HB 0.03 0.06 0.09 -0.04 4.32 4.45 1ovyA7 THR 48 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1ovyA7 LYS 49 H 0.04 -0.12 0.08 -0.55 8.42 7.86 1ovyA7 LYS 49 HA 0.06 0.21 0.57 -0.75 4.32 4.40 1ovyA7 LYS 49 HB2 0.24 -0.02 0.19 -0.04 1.87 2.25 1ovyA7 LYS 49 HB3 0.10 -0.13 0.14 -0.04 1.79 1.86 1ovyA7 LYS 49 HG2 0.09 0.02 -0.01 -0.04 1.46 1.52 1ovyA7 LYS 49 HG3 0.09 0.03 -0.08 -0.04 1.46 1.46 1ovyA7 LYS 49 HD2 0.04 -0.02 -0.10 -0.04 1.69 1.57 1ovyA7 LYS 49 HD3 0.04 0.03 0.07 -0.04 1.68 1.78 1ovyA7 LYS 49 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 1ovyA7 LYS 49 HE3 0.03 0.16 0.01 -0.04 2.99 3.15 1ovyA7 SER 50 H 0.01 -0.27 0.07 -0.55 8.46 7.72 1ovyA7 SER 50 HA -0.02 0.05 0.14 -0.75 4.49 3.90 1ovyA7 SER 50 HB2 -0.00 -0.03 0.24 -0.04 3.95 4.12 1ovyA7 SER 50 HB3 0.00 0.19 0.43 -0.04 3.93 4.51 1ovyA7 ALA 51 H -0.01 -0.26 0.12 -0.55 8.40 7.69 1ovyA7 ALA 51 HA 0.02 0.06 0.35 -0.75 4.34 4.01 1ovyA7 ALA 51 HB3 0.00 -0.02 0.08 -0.04 1.41 1.43 1ovyA7 THR 52 H 0.00 0.07 0.16 -0.55 8.28 7.97 1ovyA7 THR 52 HA -0.00 0.12 0.49 -0.75 4.39 4.25 1ovyA7 THR 52 HB 0.01 0.05 0.18 -0.04 4.32 4.53 1ovyA7 THR 52 HG23 0.01 -0.04 0.04 -0.04 1.22 1.20 1ovyA7 ILE 53 H -0.01 0.13 0.15 -0.55 8.25 7.97 1ovyA7 ILE 53 HA -0.03 0.04 0.88 -0.75 4.18 4.32 1ovyA7 ILE 53 HB -0.02 -0.02 0.13 -0.04 1.89 1.94 1ovyA7 ILE 53 HG12 -0.03 0.08 -0.11 -0.04 1.49 1.40 1ovyA7 ILE 53 HG13 -0.01 -0.03 0.08 -0.04 1.21 1.20 1ovyA7 ILE 53 HG23 -0.04 -0.00 0.08 -0.04 0.93 0.93 1ovyA7 ILE 53 HD13 -0.02 0.00 0.01 -0.04 0.88 0.83 1ovyA7 VAL 54 H -0.00 0.40 -0.36 -0.55 8.24 7.72 1ovyA7 VAL 54 HA -0.00 -0.05 0.07 -0.75 4.13 3.39 1ovyA7 VAL 54 HB 0.06 -0.17 0.06 -0.04 2.12 2.03 1ovyA7 VAL 54 HG13 -0.05 -0.00 0.10 -0.04 0.97 0.97 1ovyA7 VAL 54 HG23 0.01 0.03 -0.37 -0.04 0.95 0.58 1ovyA7 SER 55 H 0.14 0.15 0.05 -0.55 8.46 8.25 1ovyA7 SER 55 HA 0.08 0.17 0.66 -0.75 4.49 4.65 1ovyA7 SER 55 HB2 0.14 -0.22 -0.55 -0.04 3.95 3.28 1ovyA7 SER 55 HB3 0.14 0.02 0.08 -0.04 3.93 4.12 1ovyA7 ALA 56 H 0.16 0.80 0.37 -0.55 8.40 9.19 1ovyA7 ALA 56 HA -0.07 -0.02 0.43 -0.75 4.34 3.93 1ovyA7 ALA 56 HB3 0.18 0.00 -0.05 -0.04 1.41 1.49 1ovyA7 SER 57 H -0.90 0.19 0.15 -0.55 8.46 7.35 1ovyA7 SER 57 HA -1.02 0.18 0.60 -0.75 4.49 3.49 1ovyA7 SER 57 HB2 -0.66 0.18 0.23 -0.04 3.95 3.66 1ovyA7 SER 57 HB3 -1.58 -0.05 -0.12 -0.04 3.93 2.15 1ovyA7 THR 58 H -0.50 0.33 0.13 -0.55 8.28 7.70 1ovyA7 THR 58 HA 0.29 0.12 0.41 -0.75 4.39 4.46 1ovyA7 THR 58 HB 0.18 -0.11 0.14 -0.04 4.32 4.48 1ovyA7 THR 58 HG23 0.28 0.06 0.01 -0.04 1.22 1.53 1ovyA7 LEU 59 H -0.47 -0.02 -0.78 -0.55 8.37 6.55 1ovyA7 LEU 59 HA -0.08 0.21 0.96 -0.75 4.35 4.69 1ovyA7 LEU 59 HB2 -0.03 0.06 0.09 -0.04 1.64 1.72 1ovyA7 LEU 59 HB3 -0.05 0.00 -0.13 -0.04 1.64 1.42 1ovyA7 LEU 59 HG -0.06 -0.04 0.02 -0.04 1.64 1.52 1ovyA7 LEU 59 HD13 0.05 0.02 0.02 -0.04 0.93 0.98 1ovyA7 LEU 59 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 1ovyA7 ASP 60 H -0.19 0.32 0.01 -0.55 8.40 7.99 1ovyA7 ASP 60 HA -0.05 0.25 0.81 -0.75 4.63 4.88 1ovyA7 ASP 60 HB2 -0.39 -0.02 -0.05 -0.04 2.71 2.21 1ovyA7 ASP 60 HB3 -0.27 -0.05 0.13 -0.04 2.70 2.47 1ovyA7 LYS 61 H 0.01 0.18 0.17 -0.55 8.42 8.24 1ovyA7 LYS 61 HA 0.03 0.13 0.50 -0.75 4.32 4.23 1ovyA7 LYS 61 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 1ovyA7 LYS 61 HB3 0.03 -0.03 0.15 -0.04 1.79 1.90 1ovyA7 LYS 61 HG2 0.03 0.05 -0.18 -0.04 1.46 1.33 1ovyA7 LYS 61 HG3 0.02 0.01 0.04 -0.04 1.46 1.50 1ovyA7 LYS 61 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1ovyA7 LYS 61 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 1ovyA7 LYS 61 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1ovyA7 LYS 61 HE3 0.02 -0.05 0.03 -0.04 2.99 2.95 1ovyA7 GLU 62 H 0.06 0.04 0.03 -0.55 8.60 8.19 1ovyA7 GLU 62 HA 0.06 0.14 0.31 -0.75 4.29 4.05 1ovyA7 GLU 62 HB2 0.15 -0.14 0.10 -0.04 2.09 2.15 1ovyA7 GLU 62 HB3 0.11 0.06 -0.04 -0.04 1.99 2.07 1ovyA7 GLU 62 HG2 0.05 0.06 0.03 -0.04 2.34 2.44 1ovyA7 GLU 62 HG3 0.06 -0.08 0.10 -0.04 2.34 2.39 1ovyA7 PHE 63 H 0.29 -0.11 -0.45 -0.55 8.34 7.52 1ovyA7 PHE 63 HA -0.02 0.04 0.23 -0.75 4.62 4.12 1ovyA7 PHE 63 HB2 -0.04 -0.02 0.03 -0.04 3.15 3.08 1ovyA7 PHE 63 HB3 -0.03 -0.09 -0.15 -0.04 3.06 2.75 1ovyA7 PHE 63 HD2 -0.04 -0.05 -0.14 -0.04 7.28 7.01 1ovyA7 PHE 63 HE2 -0.05 0.13 -0.24 -0.04 7.38 7.18 1ovyA7 PHE 63 HZ -0.07 -0.01 -0.33 -0.04 7.32 6.88 1ovyA7 GLY 64 H 0.14 0.20 -0.25 -0.55 8.43 7.98 1ovyA7 GLY 64 HA2 0.06 -0.09 0.39 -0.51 4.01 3.85 1ovyA7 GLY 64 HA3 0.04 0.14 0.28 -0.51 4.01 3.96 1ovyA7 LEU 65 H 0.06 0.06 0.08 -0.55 8.37 8.02 1ovyA7 LEU 65 HA 0.04 -0.08 0.37 -0.75 4.35 3.92 1ovyA7 LEU 65 HB2 0.02 -0.04 -0.15 -0.04 1.64 1.43 1ovyA7 LEU 65 HB3 0.01 0.23 0.27 -0.04 1.64 2.11 1ovyA7 LEU 65 HG 0.01 0.03 0.06 -0.04 1.64 1.70 1ovyA7 LEU 65 HD13 0.01 -0.02 0.02 -0.04 0.93 0.89 1ovyA7 LEU 65 HD23 0.02 -0.02 0.05 -0.04 0.89 0.90 1ovyA7 ASP 66 H 0.10 0.02 -0.14 -0.55 8.40 7.82 1ovyA7 ASP 66 HA -0.06 0.32 0.70 -0.75 4.63 4.83 1ovyA7 ASP 66 HB2 0.28 -0.10 -0.06 -0.04 2.71 2.79 1ovyA7 ASP 66 HB3 -0.15 -0.00 0.08 -0.04 2.70 2.59 1ovyA7 SER 67 H 0.05 0.05 -0.26 -0.55 8.46 7.75 1ovyA7 SER 67 HA 0.05 0.02 0.28 -0.75 4.49 4.09 1ovyA7 SER 67 HB2 0.01 0.22 -0.29 -0.04 3.95 3.86 1ovyA7 SER 67 HB3 0.04 -0.05 0.17 -0.04 3.93 4.05 1ovyA7 THR 68 H 0.16 -0.07 -0.62 -0.55 8.28 7.20 1ovyA7 THR 68 HA 0.27 -0.09 0.45 -0.75 4.39 4.26 1ovyA7 THR 68 HB 0.39 -0.01 0.15 -0.04 4.32 4.81 1ovyA7 THR 68 HG23 0.05 0.05 -0.05 -0.04 1.22 1.23 1ovyA7 ASN 69 H 0.34 0.21 0.45 -0.55 8.53 8.99 1ovyA7 ASN 69 HA -0.31 -0.02 0.45 -0.75 4.76 4.13 1ovyA7 ASN 69 HB2 -0.05 0.22 -0.34 -0.04 2.88 2.67 1ovyA7 ASN 69 HB3 -0.14 -0.19 0.13 -0.04 2.79 2.54 1ovyA7 ASN 69 HD21 -0.01 0.03 0.05 -0.04 7.03 7.06 1ovyA7 ASN 69 HD22 -0.06 -0.12 0.09 -0.04 7.74 7.61 1ovyA7 ASN 70 H -0.40 0.12 0.18 -0.55 8.53 7.88 1ovyA7 ASN 70 HA -0.34 0.07 0.42 -0.75 4.76 4.15 1ovyA7 ASN 70 HB2 -0.06 -0.09 0.28 -0.04 2.88 2.97 1ovyA7 ASN 70 HB3 -0.13 0.12 0.21 -0.04 2.79 2.94 1ovyA7 ASN 70 HD21 -0.07 0.09 0.05 -0.04 7.03 7.07 1ovyA7 ASN 70 HD22 -0.12 0.03 0.15 -0.04 7.74 7.75 1ovyA7 ILE 71 H -0.03 0.18 0.21 -0.55 8.25 8.06 1ovyA7 ILE 71 HA 0.05 0.07 0.42 -0.75 4.18 3.96 1ovyA7 ILE 71 HB 0.02 -0.04 0.20 -0.04 1.89 2.02 1ovyA7 ILE 71 HG12 -0.02 -0.08 0.09 -0.04 1.49 1.44 1ovyA7 ILE 71 HG13 0.01 -0.06 0.04 -0.04 1.21 1.15 1ovyA7 ILE 71 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.84 1ovyA7 ILE 71 HD13 0.04 -0.03 -0.01 -0.04 0.88 0.84 1ovyA7 GLU 72 H -0.06 0.01 -0.59 -0.55 8.60 7.42 1ovyA7 GLU 72 HA -0.05 0.08 0.30 -0.75 4.29 3.87 1ovyA7 GLU 72 HB2 -0.06 0.01 0.06 -0.04 2.09 2.06 1ovyA7 GLU 72 HB3 -0.08 -0.01 0.03 -0.04 1.99 1.89 1ovyA7 GLU 72 HG2 -0.08 0.06 -0.26 -0.04 2.34 2.01 1ovyA7 GLU 72 HG3 -0.06 0.01 -0.02 -0.04 2.34 2.23 1ovyA7 ALA 73 H -0.08 0.33 -0.17 -0.55 8.40 7.94 1ovyA7 ALA 73 HA -0.33 0.09 0.40 -0.75 4.34 3.75 1ovyA7 ALA 73 HB3 -0.42 0.08 0.09 -0.04 1.41 1.11 1ovyA7 ALA 74 H 0.12 0.21 -0.33 -0.55 8.40 7.85 1ovyA7 ALA 74 HA 0.45 -0.03 0.32 -0.75 4.34 4.33 1ovyA7 ALA 74 HB3 0.13 -0.04 0.14 -0.04 1.41 1.60 1ovyA7 LYS 75 H -0.03 0.54 -0.63 -0.55 8.42 7.75 1ovyA7 LYS 75 HA -0.01 -0.05 0.40 -0.75 4.32 3.91 1ovyA7 LYS 75 HB2 -0.05 0.23 0.14 -0.04 1.87 2.14 1ovyA7 LYS 75 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.69 1ovyA7 LYS 75 HG2 -0.03 -0.13 -0.08 -0.04 1.46 1.18 1ovyA7 LYS 75 HG3 -0.03 0.13 -0.08 -0.04 1.46 1.44 1ovyA7 LYS 75 HD2 -0.04 0.01 0.00 -0.04 1.69 1.63 1ovyA7 LYS 75 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.60 1ovyA7 LYS 75 HE2 -0.02 -0.03 -0.10 -0.04 2.99 2.79 1ovyA7 LYS 75 HE3 -0.03 -0.13 -0.17 -0.04 2.99 2.62 1ovyA7 LYS 76 H -0.14 0.42 -0.13 -0.55 8.42 8.01 1ovyA7 LYS 76 HA -0.09 0.03 0.36 -0.75 4.32 3.87 1ovyA7 LYS 76 HB2 -0.28 -0.02 0.22 -0.04 1.87 1.75 1ovyA7 LYS 76 HB3 -0.36 -0.04 0.17 -0.04 1.79 1.51 1ovyA7 LYS 76 HG2 -0.10 -0.06 -0.10 -0.04 1.46 1.16 1ovyA7 LYS 76 HG3 -0.14 0.01 0.04 -0.04 1.46 1.32 1ovyA7 LYS 76 HD2 -0.31 0.03 0.02 -0.04 1.69 1.39 1ovyA7 LYS 76 HD3 -0.20 -0.14 -0.16 -0.04 1.68 1.14 1ovyA7 LYS 76 HE2 -0.06 0.33 0.04 -0.04 2.99 3.26 1ovyA7 LYS 76 HE3 -0.05 -0.11 -0.06 -0.04 2.99 2.73 1ovyA7 VAL 77 H -0.04 0.30 -0.19 -0.55 8.24 7.76 1ovyA7 VAL 77 HA 0.04 0.10 0.50 -0.75 4.13 4.02 1ovyA7 VAL 77 HB 0.13 -0.01 -0.14 -0.04 2.12 2.06 1ovyA7 VAL 77 HG13 0.25 0.01 -0.17 -0.04 0.97 1.02 1ovyA7 VAL 77 HG23 0.26 0.00 -0.04 -0.04 0.95 1.13 1ovyA7 GLY 78 H 0.07 0.69 -0.04 -0.55 8.43 8.61 1ovyA7 GLY 78 HA2 0.08 -0.08 0.30 -0.51 4.01 3.79 1ovyA7 GLY 78 HA3 0.04 0.05 0.28 -0.51 4.01 3.87 1ovyA7 GLU 79 H 0.01 0.47 -0.79 -0.55 8.60 7.74 1ovyA7 GLU 79 HA 0.01 0.07 0.59 -0.75 4.29 4.20 1ovyA7 GLU 79 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 1ovyA7 GLU 79 HB3 -0.01 0.12 0.19 -0.04 1.99 2.26 1ovyA7 GLU 79 HG2 -0.00 -0.02 -0.22 -0.04 2.34 2.06 1ovyA7 GLU 79 HG3 -0.00 -0.03 0.00 -0.04 2.34 2.28 1ovyA7 LEU 80 H 0.01 0.45 0.15 -0.55 8.37 8.43 1ovyA7 LEU 80 HA 0.01 0.04 0.42 -0.75 4.35 4.07 1ovyA7 LEU 80 HB2 0.01 0.08 0.20 -0.04 1.64 1.89 1ovyA7 LEU 80 HB3 0.02 -0.01 0.16 -0.04 1.64 1.77 1ovyA7 LEU 80 HG 0.01 -0.00 0.09 -0.04 1.64 1.70 1ovyA7 LEU 80 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1ovyA7 LEU 80 HD23 0.02 -0.01 -0.18 -0.04 0.89 0.68 1ovyA7 VAL 81 H 0.04 0.87 -0.23 -0.55 8.24 8.37 1ovyA7 VAL 81 HA 0.04 0.02 0.48 -0.75 4.13 3.91 1ovyA7 VAL 81 HB 0.06 -0.02 -0.04 -0.04 2.12 2.08 1ovyA7 VAL 81 HG13 0.08 -0.02 -0.29 -0.04 0.97 0.69 1ovyA7 VAL 81 HG23 0.05 -0.03 0.01 -0.04 0.95 0.95 1ovyA7 ALA 82 H 0.04 0.22 -0.60 -0.55 8.40 7.51 1ovyA7 ALA 82 HA 0.07 -0.08 0.36 -0.75 4.34 3.93 1ovyA7 ALA 82 HB3 0.03 0.11 0.22 -0.04 1.41 1.73 1ovyA7 LYS 83 H 0.03 0.40 -0.19 -0.55 8.42 8.10 1ovyA7 LYS 83 HA 0.02 0.12 0.43 -0.75 4.32 4.13 1ovyA7 LYS 83 HB2 0.02 0.03 0.10 -0.04 1.87 1.98 1ovyA7 LYS 83 HB3 0.02 -0.01 0.14 -0.04 1.79 1.90 1ovyA7 LYS 83 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 1ovyA7 LYS 83 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 1ovyA7 LYS 83 HD2 0.01 -0.02 -0.22 -0.04 1.69 1.42 1ovyA7 LYS 83 HD3 0.01 -0.01 -0.34 -0.04 1.68 1.31 1ovyA7 LYS 83 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1ovyA7 LYS 83 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1ovyA7 ARG 84 H 0.02 0.37 0.02 -0.55 8.46 8.32 1ovyA7 ARG 84 HA 0.02 0.06 0.37 -0.75 4.34 4.04 1ovyA7 ARG 84 HB2 0.02 0.04 0.14 -0.04 1.90 2.06 1ovyA7 ARG 84 HB3 0.03 -0.01 0.10 -0.04 1.80 1.88 1ovyA7 ARG 84 HG2 0.02 -0.05 -0.09 -0.04 1.67 1.51 1ovyA7 ARG 84 HG3 0.02 0.01 0.07 -0.04 1.67 1.73 1ovyA7 ARG 84 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1ovyA7 ARG 84 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 1ovyA7 ALA 85 H 0.03 0.65 -0.33 -0.55 8.40 8.20 1ovyA7 ALA 85 HA 0.03 -0.04 0.69 -0.75 4.34 4.27 1ovyA7 ALA 85 HB3 0.03 -0.05 0.04 -0.04 1.41 1.39 1ovyA7 LEU 86 H 0.04 0.64 -0.13 -0.55 8.37 8.38 1ovyA7 LEU 86 HA 0.05 -0.19 0.33 -0.75 4.35 3.79 1ovyA7 LEU 86 HB2 0.04 -0.05 0.10 -0.04 1.64 1.68 1ovyA7 LEU 86 HB3 0.05 0.01 0.15 -0.04 1.64 1.81 1ovyA7 LEU 86 HG 0.03 0.13 0.41 -0.04 1.64 2.16 1ovyA7 LEU 86 HD13 0.02 -0.02 -0.21 -0.04 0.93 0.68 1ovyA7 LEU 86 HD23 0.03 -0.06 -0.13 -0.04 0.89 0.68 1ovyA7 GLU 87 H 0.03 0.13 -0.96 -0.55 8.60 7.25 1ovyA7 GLU 87 HA 0.01 0.10 0.25 -0.75 4.29 3.90 1ovyA7 GLU 87 HB2 0.02 0.03 0.03 -0.04 2.09 2.13 1ovyA7 GLU 87 HB3 0.01 -0.04 -0.15 -0.04 1.99 1.78 1ovyA7 GLU 87 HG2 0.01 -0.02 -0.09 -0.04 2.34 2.20 1ovyA7 GLU 87 HG3 0.02 0.34 0.01 -0.04 2.34 2.67 1ovyA7 LYS 88 H 0.04 0.20 -0.04 -0.55 8.42 8.07 1ovyA7 LYS 88 HA 0.06 -0.20 0.40 -0.75 4.32 3.82 1ovyA7 LYS 88 HB2 0.10 0.34 -0.17 -0.04 1.87 2.10 1ovyA7 LYS 88 HB3 0.13 -0.21 0.00 -0.04 1.79 1.67 1ovyA7 LYS 88 HG2 0.02 0.09 0.11 -0.04 1.46 1.65 1ovyA7 LYS 88 HG3 0.00 -0.14 -0.01 -0.04 1.46 1.27 1ovyA7 LYS 88 HD2 0.02 -0.28 0.22 -0.04 1.69 1.61 1ovyA7 LYS 88 HD3 0.03 0.27 0.24 -0.04 1.68 2.18 1ovyA7 LYS 88 HE2 0.01 -0.08 0.13 -0.04 2.99 3.01 1ovyA7 LYS 88 HE3 0.02 0.04 0.01 -0.04 2.99 3.03 1ovyA7 GLY 89 H 0.07 0.08 -0.02 -0.55 8.43 8.01 1ovyA7 GLY 89 HA2 0.09 -0.04 0.34 -0.51 4.01 3.88 1ovyA7 GLY 89 HA3 0.23 -0.00 0.67 -0.51 4.01 4.39 1ovyA7 ILE 90 H 0.05 0.62 0.40 -0.55 8.25 8.76 1ovyA7 ILE 90 HA -0.02 0.06 0.68 -0.75 4.18 4.14 1ovyA7 ILE 90 HB -0.18 -0.02 0.12 -0.04 1.89 1.77 1ovyA7 ILE 90 HG12 0.04 -0.22 -0.52 -0.04 1.49 0.74 1ovyA7 ILE 90 HG13 -0.02 -0.04 -0.06 -0.04 1.21 1.06 1ovyA7 ILE 90 HG23 -0.06 -0.01 0.02 -0.04 0.93 0.83 1ovyA7 ILE 90 HD13 0.01 0.01 0.02 -0.04 0.88 0.87 1ovyA7 LYS 91 H -0.29 -0.07 0.40 -0.55 8.42 7.90 1ovyA7 LYS 91 HA -0.09 0.13 1.02 -0.75 4.32 4.63 1ovyA7 LYS 91 HB2 -0.43 0.36 0.23 -0.04 1.87 2.00 1ovyA7 LYS 91 HB3 -0.15 -0.10 0.28 -0.04 1.79 1.78 1ovyA7 LYS 91 HG2 -0.26 -0.22 -0.20 -0.04 1.46 0.74 1ovyA7 LYS 91 HG3 -0.30 -0.05 0.02 -0.04 1.46 1.09 1ovyA7 LYS 91 HD2 -0.11 -0.08 -0.05 -0.04 1.69 1.42 1ovyA7 LYS 91 HD3 -0.10 -0.00 0.03 -0.04 1.68 1.56 1ovyA7 LYS 91 HE2 -0.08 0.07 0.18 -0.04 2.99 3.12 1ovyA7 LYS 91 HE3 -0.08 0.15 -0.19 -0.04 2.99 2.82 1ovyA7 GLN 92 H -0.03 -0.05 0.30 -0.55 8.47 8.14 1ovyA7 GLN 92 HA 0.06 0.18 0.35 -0.75 4.36 4.20 1ovyA7 GLN 92 HB2 0.06 -0.38 0.15 -0.04 2.15 1.93 1ovyA7 GLN 92 HB3 0.07 -0.19 0.16 -0.04 2.02 2.02 1ovyA7 GLN 92 HG2 0.06 0.07 0.01 -0.04 2.40 2.51 1ovyA7 GLN 92 HG3 0.04 0.04 0.26 -0.04 2.39 2.68 1ovyA7 GLN 92 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.84 1ovyA7 GLN 92 HE22 -0.00 -0.04 0.03 -0.04 7.69 7.65 1ovyA7 VAL 93 H 0.01 0.07 0.06 -0.55 8.24 7.82 1ovyA7 VAL 93 HA 0.30 0.21 0.73 -0.75 4.13 4.62 1ovyA7 VAL 93 HB -0.32 -0.08 -0.20 -0.04 2.12 1.48 1ovyA7 VAL 93 HG13 -0.21 -0.00 0.00 -0.04 0.97 0.71 1ovyA7 VAL 93 HG23 -0.04 0.05 -0.15 -0.04 0.95 0.77 1ovyA7 VAL 94 H -0.02 0.09 0.06 -0.55 8.24 7.82 1ovyA7 VAL 94 HA 0.09 0.19 0.83 -0.75 4.13 4.48 1ovyA7 VAL 94 HB 0.11 0.04 -0.06 -0.04 2.12 2.17 1ovyA7 VAL 94 HG13 0.03 0.00 0.06 -0.04 0.97 1.02 1ovyA7 VAL 94 HG23 0.10 0.04 -0.12 -0.04 0.95 0.93 1ovyA7 PHE 95 H 0.28 0.18 0.04 -0.55 8.34 8.28 1ovyA7 PHE 95 HA 0.04 -0.02 0.14 -0.75 4.62 4.02 1ovyA7 PHE 95 HB2 0.11 0.16 0.12 -0.04 3.15 3.50 1ovyA7 PHE 95 HB3 0.04 -0.13 -0.04 -0.04 3.06 2.88 1ovyA7 PHE 95 HD2 0.05 0.02 -0.11 -0.04 7.28 7.20 1ovyA7 PHE 95 HE2 -0.01 -0.11 -0.18 -0.04 7.38 7.04 1ovyA7 PHE 95 HZ -0.03 0.05 -0.13 -0.04 7.32 7.17 1ovyA7 ASP 96 H 0.09 0.47 0.45 -0.55 8.40 8.86 1ovyA7 ASP 96 HA 0.05 0.14 0.33 -0.75 4.63 4.40 1ovyA7 ASP 96 HB2 0.04 -0.01 0.17 -0.04 2.71 2.87 1ovyA7 ASP 96 HB3 0.08 0.19 0.19 -0.04 2.70 3.11 1ovyA7 ARG 97 H 0.03 0.15 0.14 -0.55 8.46 8.23 1ovyA7 ARG 97 HA 0.04 0.16 0.30 -0.75 4.34 4.08 1ovyA7 ARG 97 HB2 -0.00 -0.06 0.06 -0.04 1.90 1.86 1ovyA7 ARG 97 HB3 0.01 0.03 0.03 -0.04 1.80 1.84 1ovyA7 ARG 97 HG2 0.02 -0.03 0.12 -0.04 1.67 1.74 1ovyA7 ARG 97 HG3 0.01 0.02 0.06 -0.04 1.67 1.72 1ovyA7 ARG 97 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 1ovyA7 ARG 97 HD3 0.02 0.05 0.02 -0.04 3.22 3.27 1ovyA7 GLY 98 H -0.04 -0.05 -0.49 -0.55 8.43 7.30 1ovyA7 GLY 98 HA2 -0.01 0.05 0.37 -0.51 4.01 3.91 1ovyA7 GLY 98 HA3 -0.11 0.03 0.27 -0.51 4.01 3.69 1ovyA7 GLY 99 H 0.07 0.21 -0.33 -0.55 8.43 7.83 1ovyA7 GLY 99 HA2 -0.05 -0.19 0.32 -0.51 4.01 3.58 1ovyA7 GLY 99 HA3 0.12 -0.01 0.25 -0.51 4.01 3.86 1ovyA7 TYR 100 H 0.11 0.21 0.43 -0.55 8.29 8.50 1ovyA7 TYR 100 HA -0.00 0.20 0.28 -0.75 4.56 4.28 1ovyA7 TYR 100 HB2 -0.00 -0.12 0.23 -0.04 3.06 3.13 1ovyA7 TYR 100 HB3 0.01 0.14 0.19 -0.04 2.98 3.28 1ovyA7 TYR 100 HD2 0.03 0.26 0.10 -0.04 7.15 7.50 1ovyA7 TYR 100 HE2 0.04 0.02 -0.11 -0.04 6.85 6.77 1ovyA7 LEU 101 H 0.18 0.14 0.13 -0.55 8.37 8.27 1ovyA7 LEU 101 HA -0.47 0.16 0.37 -0.75 4.35 3.66 1ovyA7 LEU 101 HB2 -0.04 0.00 0.13 -0.04 1.64 1.69 1ovyA7 LEU 101 HB3 0.06 0.02 0.03 -0.04 1.64 1.70 1ovyA7 LEU 101 HG -0.09 -0.01 0.05 -0.04 1.64 1.55 1ovyA7 LEU 101 HD13 -0.20 0.02 0.05 -0.04 0.93 0.76 1ovyA7 LEU 101 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.82 1ovyA7 TYR 102 H -0.07 -0.10 -0.90 -0.55 8.29 6.67 1ovyA7 TYR 102 HA -0.44 -0.19 0.13 -0.75 4.56 3.30 1ovyA7 TYR 102 HB2 -0.03 0.31 0.31 -0.04 3.06 3.61 1ovyA7 TYR 102 HB3 -0.11 -0.20 0.10 -0.04 2.98 2.73 1ovyA7 TYR 102 HD2 -0.27 -0.12 -0.22 -0.04 7.15 6.50 1ovyA7 TYR 102 HE2 -0.17 0.01 -0.08 -0.04 6.85 6.56 1ovyA7 HIS 103 H 0.22 0.15 0.04 -0.55 8.41 8.28 1ovyA7 HIS 103 HA 0.08 0.07 0.30 -0.75 4.63 4.32 1ovyA7 HIS 103 HB2 0.09 0.04 -0.22 -0.04 3.26 3.13 1ovyA7 HIS 103 HB3 0.13 0.24 0.18 -0.04 3.20 3.71 1ovyA7 HIS 103 HD2 0.04 -0.02 0.08 -0.04 6.97 7.04 1ovyA7 HIS 103 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73 1ovyA7 GLY 104 H 0.34 -0.15 -0.75 -0.55 8.43 7.31 1ovyA7 GLY 104 HA2 -0.02 0.33 0.81 -0.51 4.01 4.62 1ovyA7 GLY 104 HA3 0.23 -0.06 0.29 -0.51 4.01 3.96 1ovyA7 ARG 105 H 0.26 0.15 0.12 -0.55 8.46 8.43 1ovyA7 ARG 105 HA 0.04 0.23 0.78 -0.75 4.34 4.64 1ovyA7 ARG 105 HB2 0.12 -0.03 0.15 -0.04 1.90 2.11 1ovyA7 ARG 105 HB3 0.07 -0.08 0.09 -0.04 1.80 1.84 1ovyA7 ARG 105 HG2 0.03 0.06 -0.01 -0.04 1.67 1.71 1ovyA7 ARG 105 HG3 0.06 -0.01 0.04 -0.04 1.67 1.72 1ovyA7 ARG 105 HD2 0.07 0.01 0.02 -0.04 3.22 3.28 1ovyA7 ARG 105 HD3 0.07 -0.02 0.04 -0.04 3.22 3.27 1ovyA7 VAL 106 H 0.19 0.16 0.09 -0.55 8.24 8.14 1ovyA7 VAL 106 HA 0.00 0.07 0.35 -0.75 4.13 3.80 1ovyA7 VAL 106 HB -0.04 0.03 -0.01 -0.04 2.12 2.06 1ovyA7 VAL 106 HG13 0.18 0.02 -0.04 -0.04 0.97 1.10 1ovyA7 VAL 106 HG23 -0.45 -0.00 -0.16 -0.04 0.95 0.30 1ovyA7 LYS 107 H -0.12 -0.01 -0.61 -0.55 8.42 7.13 1ovyA7 LYS 107 HA -0.53 0.12 0.15 -0.75 4.32 3.31 1ovyA7 LYS 107 HB2 -0.08 0.18 -0.12 -0.04 1.87 1.81 1ovyA7 LYS 107 HB3 -0.00 -0.24 0.05 -0.04 1.79 1.55 1ovyA7 LYS 107 HG2 0.08 -0.35 -0.59 -0.04 1.46 0.55 1ovyA7 LYS 107 HG3 -0.03 0.06 -0.47 -0.04 1.46 0.99 1ovyA7 LYS 107 HD2 0.10 -0.14 -0.09 -0.04 1.69 1.51 1ovyA7 LYS 107 HD3 0.06 0.32 -0.54 -0.04 1.68 1.47 1ovyA7 LYS 107 HE2 0.00 0.05 -0.11 -0.04 2.99 2.89 1ovyA7 LYS 107 HE3 -0.02 -0.05 -0.25 -0.04 2.99 2.64 1ovyA7 ALA 108 H -0.11 0.23 -0.65 -0.55 8.40 7.32 1ovyA7 ALA 108 HA -0.11 0.12 0.29 -0.75 4.34 3.88 1ovyA7 ALA 108 HB3 -0.04 -0.00 -0.04 -0.04 1.41 1.29 1ovyA7 LEU 109 H -0.10 0.19 -0.04 -0.55 8.37 7.87 1ovyA7 LEU 109 HA 0.00 0.16 0.50 -0.75 4.35 4.25 1ovyA7 LEU 109 HB2 0.26 0.04 0.01 -0.04 1.64 1.91 1ovyA7 LEU 109 HB3 0.09 -0.00 0.12 -0.04 1.64 1.81 1ovyA7 LEU 109 HG -0.12 0.00 -0.02 -0.04 1.64 1.46 1ovyA7 LEU 109 HD13 0.35 -0.01 0.01 -0.04 0.93 1.24 1ovyA7 LEU 109 HD23 0.03 0.02 0.05 -0.04 0.89 0.94 1ovyA7 ALA 110 H -0.59 0.28 -0.20 -0.55 8.40 7.35 1ovyA7 ALA 110 HA -3.83 0.02 0.24 -0.75 4.34 0.02 1ovyA7 ALA 110 HB3 -1.15 0.03 -0.11 -0.04 1.41 0.14 1ovyA7 ASP 111 H -0.60 0.25 -0.89 -0.55 8.40 6.61 1ovyA7 ASP 111 HA -0.41 0.01 0.60 -0.75 4.63 4.08 1ovyA7 ASP 111 HB2 -0.28 -0.08 0.04 -0.04 2.71 2.35 1ovyA7 ASP 111 HB3 -0.19 0.13 0.19 -0.04 2.70 2.78 1ovyA7 ALA 112 H -0.15 0.52 0.10 -0.55 8.40 8.33 1ovyA7 ALA 112 HA -0.00 0.01 0.37 -0.75 4.34 3.95 1ovyA7 ALA 112 HB3 0.04 0.00 0.20 -0.04 1.41 1.62 1ovyA7 ALA 113 H 0.24 0.29 -0.10 -0.55 8.40 8.28 1ovyA7 ALA 113 HA 0.12 0.14 0.47 -0.75 4.34 4.32 1ovyA7 ALA 113 HB3 0.31 0.02 0.03 -0.04 1.41 1.72 1ovyA7 ARG 114 H 0.26 0.19 -0.15 -0.55 8.46 8.20 1ovyA7 ARG 114 HA 0.20 -0.10 0.48 -0.75 4.34 4.17 1ovyA7 ARG 114 HB2 0.26 0.04 0.26 -0.04 1.90 2.42 1ovyA7 ARG 114 HB3 0.24 -0.02 0.23 -0.04 1.80 2.21 1ovyA7 ARG 114 HG2 0.25 -0.03 0.07 -0.04 1.67 1.92 1ovyA7 ARG 114 HG3 0.39 0.01 0.01 -0.04 1.67 2.04 1ovyA7 ARG 114 HD2 0.21 0.01 -0.27 -0.04 3.22 3.13 1ovyA7 ARG 114 HD3 0.13 -0.05 -0.03 -0.04 3.22 3.23 1ovyA7 GLU 115 H 0.02 0.37 0.07 -0.55 8.60 8.52 1ovyA7 GLU 115 HA 0.07 -0.04 0.36 -0.75 4.29 3.93 1ovyA7 GLU 115 HB2 0.01 -0.16 0.14 -0.04 2.09 2.03 1ovyA7 GLU 115 HB3 0.01 0.13 0.07 -0.04 1.99 2.16 1ovyA7 GLU 115 HG2 0.01 -0.08 -0.06 -0.04 2.34 2.17 1ovyA7 GLU 115 HG3 0.02 0.05 -0.23 -0.04 2.34 2.14 1ovyA7 ALA 116 H 0.04 0.37 -0.28 -0.55 8.40 7.99 1ovyA7 ALA 116 HA 0.03 -0.06 0.36 -0.75 4.34 3.91 1ovyA7 ALA 116 HB3 0.04 0.01 0.09 -0.04 1.41 1.50 1ovyA7 GLY 117 H 0.07 0.27 -0.66 -0.55 8.43 7.55 1ovyA7 GLY 117 HA2 0.05 0.01 0.38 -0.51 4.01 3.95 1ovyA7 GLY 117 HA3 0.03 0.07 0.93 -0.51 4.01 4.54 1ovyA7 LEU 118 H 0.10 0.13 0.26 -0.55 8.37 8.31 1ovyA7 LEU 118 HA 0.06 0.06 0.50 -0.75 4.35 4.22 1ovyA7 LEU 118 HB2 0.11 -0.01 -0.21 -0.04 1.64 1.48 1ovyA7 LEU 118 HB3 0.18 -0.07 -0.64 -0.04 1.64 1.06 1ovyA7 LEU 118 HG 0.18 -0.01 0.02 -0.04 1.64 1.79 1ovyA7 LEU 118 HD13 0.13 -0.05 -0.51 -0.04 0.93 0.45 1ovyA7 LEU 118 HD23 0.42 -0.11 0.07 -0.04 0.89 1.23 1ovyA7 GLU 119 H 0.02 0.16 -0.03 -0.55 8.60 8.21 1ovyA7 GLU 119 HA 0.03 0.10 0.71 -0.75 4.29 4.38 1ovyA7 GLU 119 HB2 -0.10 -0.03 0.15 -0.04 2.09 2.07 1ovyA7 GLU 119 HB3 -0.07 -0.04 -0.01 -0.04 1.99 1.84 1ovyA7 GLU 119 HG2 -0.00 0.07 -0.16 -0.04 2.34 2.21 1ovyA7 GLU 119 HG3 -0.01 0.14 -0.41 -0.04 2.34 2.02 1ovyA7 PHE 120 H 0.11 0.30 -0.10 -0.55 8.34 8.10 1ovyA7 PHE 120 HA -0.00 0.08 0.19 -0.75 4.62 4.13 1ovyA7 PHE 120 HB2 -0.03 0.46 -0.33 -0.04 3.15 3.21 1ovyA7 PHE 120 HB3 -0.04 -0.31 0.14 -0.04 3.06 2.80 1ovyA7 PHE 120 HD2 -0.02 0.09 0.00 -0.04 7.28 7.32 1ovyA7 PHE 120 HE2 -0.01 0.08 0.13 -0.04 7.38 7.53 1ovyA7 PHE 120 HZ -0.01 -0.15 0.15 -0.04 7.32 7.26