============================================================================= 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 5.718 10.255 0.818 -99.200 -91.000 HIS 16 0.900 16.513 4.958 7.933 -99.200 -91.000 TYR 18 0.840 6.441 1.071 6.244 -99.200 -91.000 PHE 40 1.000 13.474 -4.393 4.767 -99.200 -91.000 PHE 72 1.000 3.693 2.670 -4.832 -99.200 -91.000 TYR 77 0.840 5.612 10.834 -6.245 -99.200 -91.000 TYR 79 0.840 6.253 4.600 -9.602 -99.200 -91.000 HIS 80 0.900 14.490 10.013 -12.097 -99.200 -91.000 PHE 97 1.000 -5.999 -3.405 -7.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ovyA10 GLY 24 H -0.04 0.16 -0.01 -0.55 8.43 8.00 1ovyA10 GLY 24 HA2 -0.06 -0.01 0.15 -0.51 4.01 3.58 1ovyA10 GLY 24 HA3 -0.04 0.09 0.11 -0.51 4.01 3.66 1ovyA10 THR 25 H -0.02 0.17 0.05 -0.55 8.28 7.93 1ovyA10 THR 25 HA -0.02 0.18 0.62 -0.75 4.39 4.41 1ovyA10 THR 25 HB -0.04 0.09 -0.08 -0.04 4.32 4.26 1ovyA10 THR 25 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 1ovyA10 THR 26 H -0.01 0.02 0.02 -0.55 8.28 7.76 1ovyA10 THR 26 HA 0.01 0.08 0.37 -0.75 4.39 4.10 1ovyA10 THR 26 HB 0.02 -0.06 -0.03 -0.04 4.32 4.21 1ovyA10 THR 26 HG23 0.03 0.01 0.11 -0.04 1.22 1.33 1ovyA10 GLU 27 H -0.01 -0.01 0.01 -0.55 8.60 8.05 1ovyA10 GLU 27 HA -0.01 -0.06 0.39 -0.75 4.29 3.86 1ovyA10 GLU 27 HB2 0.00 -0.06 -0.22 -0.04 2.09 1.77 1ovyA10 GLU 27 HB3 0.00 0.25 0.42 -0.04 1.99 2.63 1ovyA10 GLU 27 HG2 0.00 0.02 -0.09 -0.04 2.34 2.23 1ovyA10 GLU 27 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.28 1ovyA10 ARG 28 H -0.01 0.04 0.07 -0.55 8.46 8.00 1ovyA10 ARG 28 HA -0.02 0.04 0.39 -0.75 4.34 4.00 1ovyA10 ARG 28 HB2 -0.01 0.23 0.27 -0.04 1.90 2.35 1ovyA10 ARG 28 HB3 -0.02 0.02 0.07 -0.04 1.80 1.83 1ovyA10 ARG 28 HG2 -0.01 -0.02 -0.05 -0.04 1.67 1.56 1ovyA10 ARG 28 HG3 -0.00 -0.12 -0.59 -0.04 1.67 0.92 1ovyA10 ARG 28 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1ovyA10 ARG 28 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.10 1ovyA10 PRO 29 HA -0.07 -0.06 0.62 -0.51 4.44 4.42 1ovyA10 PRO 29 HB2 -0.11 0.34 -0.38 -0.04 2.28 2.09 1ovyA10 PRO 29 HB3 -0.07 -0.10 0.04 -0.04 2.02 1.85 1ovyA10 PRO 29 HG2 -0.08 0.26 0.19 -0.04 2.03 2.36 1ovyA10 PRO 29 HG3 -0.05 -0.02 0.08 -0.04 2.03 1.99 1ovyA10 PRO 29 HD2 -0.07 0.00 0.20 -0.04 3.68 3.78 1ovyA10 PRO 29 HD3 -0.04 0.04 0.20 -0.04 3.65 3.81 1ovyA10 ARG 30 H -0.11 0.12 0.26 -0.55 8.46 8.18 1ovyA10 ARG 30 HA -0.22 0.04 0.45 -0.75 4.34 3.86 1ovyA10 ARG 30 HB2 -0.08 -0.07 -0.32 -0.04 1.90 1.38 1ovyA10 ARG 30 HB3 -0.10 0.18 0.09 -0.04 1.80 1.94 1ovyA10 ARG 30 HG2 -0.07 0.03 0.16 -0.04 1.67 1.74 1ovyA10 ARG 30 HG3 -0.20 0.04 0.41 -0.04 1.67 1.88 1ovyA10 ARG 30 HD2 -0.03 -0.05 0.02 -0.04 3.22 3.11 1ovyA10 ARG 30 HD3 -0.05 0.00 -0.26 -0.04 3.22 2.87 1ovyA10 LEU 31 H -0.22 0.23 0.01 -0.55 8.37 7.84 1ovyA10 LEU 31 HA -0.30 0.08 0.80 -0.75 4.35 4.18 1ovyA10 LEU 31 HB2 -0.23 0.01 0.00 -0.04 1.64 1.38 1ovyA10 LEU 31 HB3 -0.56 0.04 -0.11 -0.04 1.64 0.96 1ovyA10 LEU 31 HG -0.20 -0.04 -0.19 -0.04 1.64 1.17 1ovyA10 LEU 31 HD13 0.02 0.03 -0.10 -0.04 0.93 0.84 1ovyA10 LEU 31 HD23 -0.92 0.03 -0.61 -0.04 0.89 -0.66 1ovyA10 SER 32 H -0.23 0.52 0.29 -0.55 8.46 8.50 1ovyA10 SER 32 HA -0.14 0.02 0.77 -0.75 4.49 4.38 1ovyA10 SER 32 HB2 0.08 -0.15 -0.06 -0.04 3.95 3.78 1ovyA10 SER 32 HB3 -0.01 -0.08 -0.24 -0.04 3.93 3.55 1ovyA10 VAL 33 H 0.26 0.19 0.17 -0.55 8.24 8.31 1ovyA10 VAL 33 HA 0.24 0.15 0.69 -0.75 4.13 4.44 1ovyA10 VAL 33 HB 0.11 -0.18 0.04 -0.04 2.12 2.04 1ovyA10 VAL 33 HG13 -0.08 0.03 0.02 -0.04 0.97 0.91 1ovyA10 VAL 33 HG23 -0.06 0.07 -0.23 -0.04 0.95 0.69 1ovyA10 PHE 34 H 0.15 0.23 0.09 -0.55 8.34 8.25 1ovyA10 PHE 34 HA 0.12 -0.15 0.56 -0.75 4.62 4.40 1ovyA10 PHE 34 HB2 0.05 -0.09 0.07 -0.04 3.15 3.14 1ovyA10 PHE 34 HB3 0.04 0.02 -0.25 -0.04 3.06 2.84 1ovyA10 PHE 34 HD2 0.02 -0.17 -0.04 -0.04 7.28 7.05 1ovyA10 PHE 34 HE2 0.01 0.03 0.00 -0.04 7.38 7.38 1ovyA10 PHE 34 HZ 0.01 0.08 0.00 -0.04 7.32 7.37 1ovyA10 ARG 35 H 0.19 0.11 0.14 -0.55 8.46 8.35 1ovyA10 ARG 35 HA -0.03 0.07 0.37 -0.75 4.34 3.99 1ovyA10 ARG 35 HB2 -0.36 0.19 -0.26 -0.04 1.90 1.42 1ovyA10 ARG 35 HB3 -0.13 -0.01 0.05 -0.04 1.80 1.66 1ovyA10 ARG 35 HG2 -0.15 0.05 0.06 -0.04 1.67 1.59 1ovyA10 ARG 35 HG3 -0.17 0.04 0.01 -0.04 1.67 1.50 1ovyA10 ARG 35 HD2 -0.02 -0.07 -0.41 -0.04 3.22 2.67 1ovyA10 ARG 35 HD3 -0.05 0.09 -0.07 -0.04 3.22 3.14 1ovyA10 SER 36 H 0.08 0.49 -0.01 -0.55 8.46 8.47 1ovyA10 SER 36 HA 0.18 0.17 0.80 -0.75 4.49 4.88 1ovyA10 SER 36 HB2 0.14 0.04 -0.51 -0.04 3.95 3.57 1ovyA10 SER 36 HB3 0.08 -0.14 0.07 -0.04 3.93 3.89 1ovyA10 ASN 37 H 0.01 0.22 -0.07 -0.55 8.53 8.15 1ovyA10 ASN 37 HA -0.03 0.10 0.37 -0.75 4.76 4.45 1ovyA10 ASN 37 HB2 -0.11 -0.07 -0.02 -0.04 2.88 2.64 1ovyA10 ASN 37 HB3 -0.07 0.09 0.09 -0.04 2.79 2.85 1ovyA10 ASN 37 HD21 -0.03 0.04 0.02 -0.04 7.03 7.02 1ovyA10 ASN 37 HD22 -0.01 0.04 0.00 -0.04 7.74 7.73 1ovyA10 LYS 38 H -0.20 0.13 0.52 -0.55 8.42 8.31 1ovyA10 LYS 38 HA 0.00 0.22 0.88 -0.75 4.32 4.66 1ovyA10 LYS 38 HB2 -0.34 -0.05 0.13 -0.04 1.87 1.57 1ovyA10 LYS 38 HB3 0.08 -0.00 0.08 -0.04 1.79 1.91 1ovyA10 LYS 38 HG2 -0.01 0.07 -0.01 -0.04 1.46 1.47 1ovyA10 LYS 38 HG3 -0.07 -0.06 -0.10 -0.04 1.46 1.19 1ovyA10 LYS 38 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.60 1ovyA10 LYS 38 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1ovyA10 LYS 38 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1ovyA10 LYS 38 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1ovyA10 HIS 39 H -0.15 0.59 0.36 -0.55 8.41 8.67 1ovyA10 HIS 39 HA 0.03 0.21 0.90 -0.75 4.63 5.02 1ovyA10 HIS 39 HB2 0.02 0.01 0.17 -0.04 3.26 3.41 1ovyA10 HIS 39 HB3 0.01 -0.23 0.17 -0.04 3.20 3.10 1ovyA10 HIS 39 HD2 0.01 -0.11 0.11 -0.04 6.97 6.93 1ovyA10 HIS 39 HE1 0.01 0.12 -0.03 -0.04 7.75 7.80 1ovyA10 ILE 40 H 0.13 0.02 0.10 -0.55 8.25 7.96 1ovyA10 ILE 40 HA 0.15 0.12 0.31 -0.75 4.18 4.00 1ovyA10 ILE 40 HB 0.10 -0.06 -0.01 -0.04 1.89 1.88 1ovyA10 ILE 40 HG12 0.10 -0.02 0.05 -0.04 1.49 1.58 1ovyA10 ILE 40 HG13 0.10 -0.06 -0.11 -0.04 1.21 1.10 1ovyA10 ILE 40 HG23 0.19 -0.01 -0.07 -0.04 0.93 1.01 1ovyA10 ILE 40 HD13 0.17 0.05 -0.11 -0.04 0.88 0.96 1ovyA10 TYR 41 H 0.24 0.09 0.09 -0.55 8.29 8.16 1ovyA10 TYR 41 HA 0.10 0.21 0.69 -0.75 4.56 4.81 1ovyA10 TYR 41 HB2 0.03 0.04 -0.86 -0.04 3.06 2.23 1ovyA10 TYR 41 HB3 0.02 -0.01 -0.04 -0.04 2.98 2.91 1ovyA10 TYR 41 HD2 0.04 0.08 -0.37 -0.04 7.15 6.85 1ovyA10 TYR 41 HE2 0.01 0.01 -0.21 -0.04 6.85 6.62 1ovyA10 ALA 42 H 0.29 0.41 0.18 -0.55 8.40 8.72 1ovyA10 ALA 42 HA 0.28 0.25 0.92 -0.75 4.34 5.04 1ovyA10 ALA 42 HB3 0.31 -0.02 0.08 -0.04 1.41 1.74 1ovyA10 GLN 43 H 0.06 0.14 -0.05 -0.55 8.47 8.07 1ovyA10 GLN 43 HA 0.10 0.14 0.74 -0.75 4.36 4.58 1ovyA10 GLN 43 HB2 -0.15 -0.04 -0.33 -0.04 2.15 1.59 1ovyA10 GLN 43 HB3 -0.09 0.07 -0.25 -0.04 2.02 1.70 1ovyA10 GLN 43 HG2 -0.01 0.05 -0.46 -0.04 2.40 1.94 1ovyA10 GLN 43 HG3 0.06 -0.09 -0.28 -0.04 2.39 2.05 1ovyA10 GLN 43 HE21 -0.32 -0.08 -0.19 -0.04 6.97 6.34 1ovyA10 GLN 43 HE22 -0.20 0.06 -0.12 -0.04 7.69 7.39 1ovyA10 ILE 44 H -0.01 0.43 -0.07 -0.55 8.25 8.05 1ovyA10 ILE 44 HA -0.18 -0.06 0.58 -0.75 4.18 3.76 1ovyA10 ILE 44 HB -0.03 -0.01 0.03 -0.04 1.89 1.83 1ovyA10 ILE 44 HG12 -0.02 -0.09 -0.11 -0.04 1.49 1.23 1ovyA10 ILE 44 HG13 0.01 0.27 0.19 -0.04 1.21 1.65 1ovyA10 ILE 44 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.72 1ovyA10 ILE 44 HD13 0.03 0.03 -0.24 -0.04 0.88 0.67 1ovyA10 ILE 45 H -0.16 0.21 -0.29 -0.55 8.25 7.47 1ovyA10 ILE 45 HA -0.08 0.32 1.16 -0.75 4.18 4.82 1ovyA10 ILE 45 HB -0.08 -0.03 -0.18 -0.04 1.89 1.55 1ovyA10 ILE 45 HG12 -0.07 0.02 0.02 -0.04 1.49 1.42 1ovyA10 ILE 45 HG13 -0.07 -0.03 -0.02 -0.04 1.21 1.05 1ovyA10 ILE 45 HG23 -0.10 -0.08 0.15 -0.04 0.93 0.85 1ovyA10 ILE 45 HD13 -0.08 -0.02 -0.26 -0.04 0.88 0.48 1ovyA10 ASP 46 H -0.09 0.45 -0.07 -0.55 8.40 8.14 1ovyA10 ASP 46 HA -0.25 -0.06 0.15 -0.75 4.63 3.73 1ovyA10 ASP 46 HB2 -0.10 -0.03 -0.51 -0.04 2.71 2.03 1ovyA10 ASP 46 HB3 -0.06 -0.10 -0.26 -0.04 2.70 2.23 1ovyA10 ASP 47 H -0.48 0.07 0.01 -0.55 8.40 7.45 1ovyA10 ASP 47 HA -0.16 0.15 0.40 -0.75 4.63 4.27 1ovyA10 ASP 47 HB2 -0.15 -0.07 0.29 -0.04 2.71 2.74 1ovyA10 ASP 47 HB3 -0.32 0.24 0.29 -0.04 2.70 2.88 1ovyA10 THR 48 H -0.07 0.16 0.19 -0.55 8.28 8.00 1ovyA10 THR 48 HA -0.02 0.22 0.81 -0.75 4.39 4.64 1ovyA10 THR 48 HB 0.01 0.03 0.16 -0.04 4.32 4.48 1ovyA10 THR 48 HG23 -0.01 -0.00 0.03 -0.04 1.22 1.19 1ovyA10 LYS 49 H 0.00 -0.00 -0.11 -0.55 8.42 7.76 1ovyA10 LYS 49 HA 0.09 0.20 0.83 -0.75 4.32 4.68 1ovyA10 LYS 49 HB2 0.58 -0.05 0.14 -0.04 1.87 2.50 1ovyA10 LYS 49 HB3 0.24 0.16 0.24 -0.04 1.79 2.39 1ovyA10 LYS 49 HG2 0.11 0.04 0.03 -0.04 1.46 1.59 1ovyA10 LYS 49 HG3 0.19 -0.15 -0.08 -0.04 1.46 1.38 1ovyA10 LYS 49 HD2 0.24 -0.02 0.06 -0.04 1.69 1.93 1ovyA10 LYS 49 HD3 0.04 0.09 0.06 -0.04 1.68 1.84 1ovyA10 LYS 49 HE2 0.09 -0.06 0.00 -0.04 2.99 2.98 1ovyA10 LYS 49 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1ovyA10 SER 50 H -0.00 0.03 -0.65 -0.55 8.46 7.29 1ovyA10 SER 50 HA -0.01 -0.01 0.20 -0.75 4.49 3.92 1ovyA10 SER 50 HB2 0.04 0.26 -0.12 -0.04 3.95 4.09 1ovyA10 SER 50 HB3 0.02 -0.03 0.01 -0.04 3.93 3.89 1ovyA10 ALA 51 H -0.01 0.22 0.09 -0.55 8.40 8.16 1ovyA10 ALA 51 HA 0.05 0.12 0.08 -0.75 4.34 3.83 1ovyA10 ALA 51 HB3 0.04 0.04 -0.07 -0.04 1.41 1.37 1ovyA10 THR 52 H 0.01 0.14 0.13 -0.55 8.28 8.01 1ovyA10 THR 52 HA -0.01 0.15 0.68 -0.75 4.39 4.46 1ovyA10 THR 52 HB -0.00 -0.08 0.09 -0.04 4.32 4.28 1ovyA10 THR 52 HG23 0.01 0.01 -0.15 -0.04 1.22 1.06 1ovyA10 ILE 53 H -0.02 0.12 0.13 -0.55 8.25 7.93 1ovyA10 ILE 53 HA -0.05 0.29 1.01 -0.75 4.18 4.68 1ovyA10 ILE 53 HB -0.03 -0.01 0.17 -0.04 1.89 1.98 1ovyA10 ILE 53 HG12 -0.04 -0.02 -0.21 -0.04 1.49 1.18 1ovyA10 ILE 53 HG13 -0.03 -0.00 -0.16 -0.04 1.21 0.98 1ovyA10 ILE 53 HG23 -0.05 -0.00 0.08 -0.04 0.93 0.92 1ovyA10 ILE 53 HD13 -0.03 0.01 0.00 -0.04 0.88 0.83 1ovyA10 VAL 54 H -0.01 0.29 0.00 -0.55 8.24 7.97 1ovyA10 VAL 54 HA 0.01 0.14 0.56 -0.75 4.13 4.09 1ovyA10 VAL 54 HB 0.02 -0.08 0.14 -0.04 2.12 2.17 1ovyA10 VAL 54 HG13 -0.00 0.01 -0.21 -0.04 0.97 0.73 1ovyA10 VAL 54 HG23 0.00 -0.02 -0.09 -0.04 0.95 0.80 1ovyA10 SER 55 H 0.09 0.20 0.08 -0.55 8.46 8.28 1ovyA10 SER 55 HA 0.06 0.09 0.38 -0.75 4.49 4.26 1ovyA10 SER 55 HB2 0.08 -0.15 0.03 -0.04 3.95 3.86 1ovyA10 SER 55 HB3 0.25 0.15 0.25 -0.04 3.93 4.54 1ovyA10 ALA 56 H 0.14 0.45 0.26 -0.55 8.40 8.70 1ovyA10 ALA 56 HA -0.15 0.10 0.85 -0.75 4.34 4.38 1ovyA10 ALA 56 HB3 0.14 0.08 -0.08 -0.04 1.41 1.51 1ovyA10 SER 57 H -0.24 0.26 0.26 -0.55 8.46 8.19 1ovyA10 SER 57 HA -0.05 0.11 0.51 -0.75 4.49 4.30 1ovyA10 SER 57 HB2 -0.42 0.31 0.36 -0.04 3.95 4.15 1ovyA10 SER 57 HB3 -2.51 0.05 -0.32 -0.04 3.93 1.11 1ovyA10 THR 58 H -0.01 0.28 0.18 -0.55 8.28 8.18 1ovyA10 THR 58 HA 0.26 -0.09 0.46 -0.75 4.39 4.26 1ovyA10 THR 58 HB 0.24 -0.19 0.22 -0.04 4.32 4.54 1ovyA10 THR 58 HG23 -0.04 0.02 0.06 -0.04 1.22 1.22 1ovyA10 LEU 59 H -0.06 -0.07 -0.31 -0.55 8.37 7.38 1ovyA10 LEU 59 HA 0.00 0.12 0.37 -0.75 4.35 4.10 1ovyA10 LEU 59 HB2 0.01 -0.16 0.03 -0.04 1.64 1.48 1ovyA10 LEU 59 HB3 0.02 0.13 0.01 -0.04 1.64 1.76 1ovyA10 LEU 59 HG 0.15 0.05 -0.01 -0.04 1.64 1.80 1ovyA10 LEU 59 HD13 0.03 0.03 -0.00 -0.04 0.93 0.94 1ovyA10 LEU 59 HD23 0.12 -0.04 -0.00 -0.04 0.89 0.92 1ovyA10 ASP 60 H -0.17 -0.18 -0.37 -0.55 8.40 7.13 1ovyA10 ASP 60 HA -0.60 -0.18 0.40 -0.75 4.63 3.50 1ovyA10 ASP 60 HB2 -1.12 -0.41 0.03 -0.04 2.71 1.17 1ovyA10 ASP 60 HB3 -0.05 0.14 -0.15 -0.04 2.70 2.61 1ovyA10 LYS 61 H -0.57 -0.08 0.18 -0.55 8.42 7.39 1ovyA10 LYS 61 HA -0.12 0.26 0.74 -0.75 4.32 4.44 1ovyA10 LYS 61 HB2 -0.16 0.01 0.11 -0.04 1.87 1.79 1ovyA10 LYS 61 HB3 -0.18 -0.17 0.21 -0.04 1.79 1.61 1ovyA10 LYS 61 HG2 -0.07 0.05 0.04 -0.04 1.46 1.44 1ovyA10 LYS 61 HG3 -0.06 0.01 0.01 -0.04 1.46 1.37 1ovyA10 LYS 61 HD2 -0.06 -0.05 -0.24 -0.04 1.69 1.30 1ovyA10 LYS 61 HD3 -0.06 0.05 -0.24 -0.04 1.68 1.40 1ovyA10 LYS 61 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 1ovyA10 LYS 61 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.91 1ovyA10 GLU 62 H -0.27 -0.06 0.17 -0.55 8.60 7.89 1ovyA10 GLU 62 HA -0.02 0.24 0.66 -0.75 4.29 4.42 1ovyA10 GLU 62 HB2 -0.01 0.03 0.05 -0.04 2.09 2.12 1ovyA10 GLU 62 HB3 0.05 -0.09 0.07 -0.04 1.99 1.99 1ovyA10 GLU 62 HG2 0.06 0.01 -0.05 -0.04 2.34 2.32 1ovyA10 GLU 62 HG3 0.09 0.04 -0.25 -0.04 2.34 2.18 1ovyA10 PHE 63 H -0.25 -0.12 0.00 -0.55 8.34 7.41 1ovyA10 PHE 63 HA -0.01 0.06 0.24 -0.75 4.62 4.16 1ovyA10 PHE 63 HB2 -0.02 0.22 -0.15 -0.04 3.15 3.16 1ovyA10 PHE 63 HB3 -0.01 -0.02 -0.02 -0.04 3.06 2.98 1ovyA10 PHE 63 HD2 -0.03 0.05 -0.08 -0.04 7.28 7.18 1ovyA10 PHE 63 HE2 -0.06 -0.10 -0.04 -0.04 7.38 7.15 1ovyA10 PHE 63 HZ -0.04 -0.19 0.06 -0.04 7.32 7.12 1ovyA10 GLY 64 H 0.04 -0.08 -0.99 -0.55 8.43 6.85 1ovyA10 GLY 64 HA2 0.03 0.05 0.15 -0.51 4.01 3.73 1ovyA10 GLY 64 HA3 0.05 -0.00 0.32 -0.51 4.01 3.87 1ovyA10 LEU 65 H 0.04 0.07 0.07 -0.55 8.37 8.01 1ovyA10 LEU 65 HA 0.04 0.08 0.39 -0.75 4.35 4.11 1ovyA10 LEU 65 HB2 0.03 0.01 0.21 -0.04 1.64 1.85 1ovyA10 LEU 65 HB3 0.03 -0.02 0.14 -0.04 1.64 1.75 1ovyA10 LEU 65 HG 0.02 0.02 0.03 -0.04 1.64 1.67 1ovyA10 LEU 65 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 1ovyA10 LEU 65 HD23 0.02 0.00 0.04 -0.04 0.89 0.90 1ovyA10 ASP 66 H 0.04 0.09 0.06 -0.55 8.40 8.03 1ovyA10 ASP 66 HA 0.08 -0.11 0.41 -0.75 4.63 4.25 1ovyA10 ASP 66 HB2 0.02 0.04 0.18 -0.04 2.71 2.91 1ovyA10 ASP 66 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 1ovyA10 SER 67 H 0.12 0.04 0.24 -0.55 8.46 8.32 1ovyA10 SER 67 HA 0.07 0.30 0.73 -0.75 4.49 4.84 1ovyA10 SER 67 HB2 0.19 -0.20 0.27 -0.04 3.95 4.18 1ovyA10 SER 67 HB3 0.49 -0.18 0.01 -0.04 3.93 4.21 1ovyA10 THR 68 H 0.15 0.09 0.02 -0.55 8.28 7.99 1ovyA10 THR 68 HA -0.22 -0.12 0.24 -0.75 4.39 3.54 1ovyA10 THR 68 HB 0.23 -0.07 0.18 -0.04 4.32 4.62 1ovyA10 THR 68 HG23 0.02 -0.05 -0.26 -0.04 1.22 0.89 1ovyA10 ASN 69 H -0.28 0.02 -0.05 -0.55 8.53 7.68 1ovyA10 ASN 69 HA -0.75 0.00 0.30 -0.75 4.76 3.56 1ovyA10 ASN 69 HB2 -0.15 0.26 -0.14 -0.04 2.88 2.81 1ovyA10 ASN 69 HB3 -0.17 0.01 0.16 -0.04 2.79 2.74 1ovyA10 ASN 69 HD21 -0.52 -0.03 0.03 -0.04 7.03 6.48 1ovyA10 ASN 69 HD22 0.13 0.00 -0.03 -0.04 7.74 7.80 1ovyA10 ASN 70 H -0.21 -0.17 -0.40 -0.55 8.53 7.21 1ovyA10 ASN 70 HA -0.05 -0.07 0.34 -0.75 4.76 4.22 1ovyA10 ASN 70 HB2 -0.05 -0.03 0.17 -0.04 2.88 2.93 1ovyA10 ASN 70 HB3 -0.09 0.21 0.08 -0.04 2.79 2.95 1ovyA10 ASN 70 HD21 -0.08 -0.09 0.09 -0.04 7.03 6.91 1ovyA10 ASN 70 HD22 -0.11 0.93 0.38 -0.04 7.74 8.90 1ovyA10 ILE 71 H -0.01 0.17 0.12 -0.55 8.25 7.98 1ovyA10 ILE 71 HA -0.02 -0.06 0.27 -0.75 4.18 3.62 1ovyA10 ILE 71 HB -0.00 -0.06 0.03 -0.04 1.89 1.82 1ovyA10 ILE 71 HG12 -0.02 0.03 -0.08 -0.04 1.49 1.37 1ovyA10 ILE 71 HG13 -0.00 -0.02 0.09 -0.04 1.21 1.24 1ovyA10 ILE 71 HG23 0.05 -0.06 -0.04 -0.04 0.93 0.84 1ovyA10 ILE 71 HD13 0.01 -0.03 0.20 -0.04 0.88 1.01 1ovyA10 GLU 72 H -0.07 0.07 -0.77 -0.55 8.60 7.29 1ovyA10 GLU 72 HA -0.06 0.02 0.31 -0.75 4.29 3.81 1ovyA10 GLU 72 HB2 -0.09 0.10 0.09 -0.04 2.09 2.16 1ovyA10 GLU 72 HB3 -0.09 0.08 -0.02 -0.04 1.99 1.92 1ovyA10 GLU 72 HG2 -0.05 0.02 0.03 -0.04 2.34 2.30 1ovyA10 GLU 72 HG3 -0.04 -0.08 0.03 -0.04 2.34 2.21 1ovyA10 ALA 73 H -0.20 0.58 -0.05 -0.55 8.40 8.18 1ovyA10 ALA 73 HA -0.39 0.10 0.47 -0.75 4.34 3.76 1ovyA10 ALA 73 HB3 -0.59 0.08 -0.10 -0.04 1.41 0.77 1ovyA10 ALA 74 H -0.26 0.20 -0.19 -0.55 8.40 7.60 1ovyA10 ALA 74 HA 0.20 -0.05 0.17 -0.75 4.34 3.91 1ovyA10 ALA 74 HB3 0.02 -0.02 -0.03 -0.04 1.41 1.34 1ovyA10 LYS 75 H -0.08 0.67 -0.65 -0.55 8.42 7.80 1ovyA10 LYS 75 HA 0.04 -0.05 0.42 -0.75 4.32 3.97 1ovyA10 LYS 75 HB2 -0.02 -0.15 -0.13 -0.04 1.87 1.53 1ovyA10 LYS 75 HB3 -0.04 0.34 0.09 -0.04 1.79 2.13 1ovyA10 LYS 75 HG2 -0.00 0.04 -0.20 -0.04 1.46 1.26 1ovyA10 LYS 75 HG3 -0.00 -0.03 -0.07 -0.04 1.46 1.32 1ovyA10 LYS 75 HD2 -0.02 -0.13 -0.10 -0.04 1.69 1.39 1ovyA10 LYS 75 HD3 -0.02 0.05 -0.06 -0.04 1.68 1.60 1ovyA10 LYS 75 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 1ovyA10 LYS 75 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1ovyA10 LYS 76 H -0.08 0.40 -0.19 -0.55 8.42 8.00 1ovyA10 LYS 76 HA 0.03 0.08 0.40 -0.75 4.32 4.08 1ovyA10 LYS 76 HB2 -0.06 0.05 0.21 -0.04 1.87 2.03 1ovyA10 LYS 76 HB3 0.07 0.04 0.27 -0.04 1.79 2.12 1ovyA10 LYS 76 HG2 0.14 -0.04 -0.20 -0.04 1.46 1.32 1ovyA10 LYS 76 HG3 0.05 0.04 0.03 -0.04 1.46 1.54 1ovyA10 LYS 76 HD2 0.07 0.06 -0.00 -0.04 1.69 1.78 1ovyA10 LYS 76 HD3 0.44 -0.13 -0.02 -0.04 1.68 1.93 1ovyA10 LYS 76 HE2 0.13 0.02 -0.07 -0.04 2.99 3.03 1ovyA10 LYS 76 HE3 0.12 -0.04 -0.06 -0.04 2.99 2.97 1ovyA10 VAL 77 H 0.50 0.30 -0.05 -0.55 8.24 8.44 1ovyA10 VAL 77 HA 0.10 0.17 0.69 -0.75 4.13 4.34 1ovyA10 VAL 77 HB 0.02 -0.04 0.13 -0.04 2.12 2.19 1ovyA10 VAL 77 HG13 -0.08 0.03 0.00 -0.04 0.97 0.88 1ovyA10 VAL 77 HG23 -0.09 -0.02 0.05 -0.04 0.95 0.84 1ovyA10 GLY 78 H 0.22 0.39 -0.17 -0.55 8.43 8.33 1ovyA10 GLY 78 HA2 0.10 -0.12 0.38 -0.51 4.01 3.86 1ovyA10 GLY 78 HA3 0.11 0.16 0.44 -0.51 4.01 4.21 1ovyA10 GLU 79 H 0.08 0.49 -0.55 -0.55 8.60 8.07 1ovyA10 GLU 79 HA 0.05 0.03 0.59 -0.75 4.29 4.22 1ovyA10 GLU 79 HB2 0.03 -0.04 0.13 -0.04 2.09 2.17 1ovyA10 GLU 79 HB3 0.04 0.20 0.16 -0.04 1.99 2.35 1ovyA10 GLU 79 HG2 0.03 -0.01 -0.21 -0.04 2.34 2.12 1ovyA10 GLU 79 HG3 0.03 -0.06 0.02 -0.04 2.34 2.29 1ovyA10 LEU 80 H 0.06 0.28 -0.12 -0.55 8.37 8.04 1ovyA10 LEU 80 HA 0.03 0.06 0.42 -0.75 4.35 4.11 1ovyA10 LEU 80 HB2 0.05 0.12 0.22 -0.04 1.64 1.99 1ovyA10 LEU 80 HB3 0.04 -0.00 0.25 -0.04 1.64 1.88 1ovyA10 LEU 80 HG 0.02 -0.02 -0.15 -0.04 1.64 1.45 1ovyA10 LEU 80 HD13 0.02 0.00 0.07 -0.04 0.93 0.98 1ovyA10 LEU 80 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1ovyA10 VAL 81 H 0.05 0.83 -0.17 -0.55 8.24 8.39 1ovyA10 VAL 81 HA 0.02 0.02 0.37 -0.75 4.13 3.79 1ovyA10 VAL 81 HB 0.03 0.00 -0.01 -0.04 2.12 2.10 1ovyA10 VAL 81 HG13 0.06 -0.01 0.08 -0.04 0.97 1.07 1ovyA10 VAL 81 HG23 0.02 0.01 -0.11 -0.04 0.95 0.82 1ovyA10 ALA 82 H 0.05 0.26 -0.54 -0.55 8.40 7.62 1ovyA10 ALA 82 HA 0.05 -0.05 0.40 -0.75 4.34 3.99 1ovyA10 ALA 82 HB3 0.07 0.04 0.12 -0.04 1.41 1.60 1ovyA10 LYS 83 H 0.04 0.47 -0.26 -0.55 8.42 8.11 1ovyA10 LYS 83 HA 0.03 0.07 0.38 -0.75 4.32 4.04 1ovyA10 LYS 83 HB2 0.03 0.00 0.10 -0.04 1.87 1.96 1ovyA10 LYS 83 HB3 0.03 0.16 0.22 -0.04 1.79 2.15 1ovyA10 LYS 83 HG2 0.02 -0.00 -0.26 -0.04 1.46 1.17 1ovyA10 LYS 83 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 1ovyA10 LYS 83 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1ovyA10 LYS 83 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 1ovyA10 LYS 83 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1ovyA10 LYS 83 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1ovyA10 ARG 84 H 0.03 0.42 -0.03 -0.55 8.46 8.32 1ovyA10 ARG 84 HA 0.02 0.08 0.39 -0.75 4.34 4.08 1ovyA10 ARG 84 HB2 0.02 -0.02 0.05 -0.04 1.90 1.90 1ovyA10 ARG 84 HB3 0.02 0.01 0.09 -0.04 1.80 1.87 1ovyA10 ARG 84 HG2 0.02 0.06 0.20 -0.04 1.67 1.91 1ovyA10 ARG 84 HG3 0.02 0.06 -0.05 -0.04 1.67 1.66 1ovyA10 ARG 84 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 1ovyA10 ARG 84 HD3 0.01 -0.08 -0.02 -0.04 3.22 3.09 1ovyA10 ALA 85 H 0.03 0.45 -0.49 -0.55 8.40 7.85 1ovyA10 ALA 85 HA 0.04 -0.11 0.48 -0.75 4.34 4.00 1ovyA10 ALA 85 HB3 0.04 -0.01 0.12 -0.04 1.41 1.52 1ovyA10 LEU 86 H 0.06 0.85 0.03 -0.55 8.37 8.76 1ovyA10 LEU 86 HA 0.09 0.35 -0.02 -0.75 4.35 4.02 1ovyA10 LEU 86 HB2 0.03 -0.02 -0.17 -0.04 1.64 1.44 1ovyA10 LEU 86 HB3 0.06 -0.12 -0.11 -0.04 1.64 1.43 1ovyA10 LEU 86 HG 0.04 0.23 0.25 -0.04 1.64 2.13 1ovyA10 LEU 86 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.71 1ovyA10 LEU 86 HD23 0.04 -0.04 -0.12 -0.04 0.89 0.73 1ovyA10 GLU 87 H 0.04 0.18 -0.86 -0.55 8.60 7.42 1ovyA10 GLU 87 HA 0.02 0.13 0.51 -0.75 4.29 4.20 1ovyA10 GLU 87 HB2 0.02 0.05 0.10 -0.04 2.09 2.23 1ovyA10 GLU 87 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 1ovyA10 GLU 87 HG2 0.02 0.16 -0.04 -0.04 2.34 2.44 1ovyA10 GLU 87 HG3 0.02 -0.11 -0.08 -0.04 2.34 2.12 1ovyA10 LYS 88 H 0.04 0.35 -0.07 -0.55 8.42 8.19 1ovyA10 LYS 88 HA 0.03 0.13 0.71 -0.75 4.32 4.44 1ovyA10 LYS 88 HB2 0.04 0.03 0.20 -0.04 1.87 2.09 1ovyA10 LYS 88 HB3 0.04 -0.06 -0.07 -0.04 1.79 1.66 1ovyA10 LYS 88 HG2 0.02 -0.09 -0.05 -0.04 1.46 1.30 1ovyA10 LYS 88 HG3 0.02 0.01 0.00 -0.04 1.46 1.45 1ovyA10 LYS 88 HD2 0.02 -0.05 -0.31 -0.04 1.69 1.31 1ovyA10 LYS 88 HD3 0.02 0.19 0.06 -0.04 1.68 1.92 1ovyA10 LYS 88 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 1ovyA10 LYS 88 HE3 0.01 0.01 -0.05 -0.04 2.99 2.93 1ovyA10 GLY 89 H 0.10 0.71 0.21 -0.55 8.43 8.90 1ovyA10 GLY 89 HA2 0.23 0.50 0.65 -0.51 4.01 4.88 1ovyA10 GLY 89 HA3 0.39 -0.06 0.39 -0.51 4.01 4.21 1ovyA10 ILE 90 H 0.04 0.06 -0.88 -0.55 8.25 6.93 1ovyA10 ILE 90 HA -0.02 0.00 0.27 -0.75 4.18 3.68 1ovyA10 ILE 90 HB -0.20 0.14 0.44 -0.04 1.89 2.24 1ovyA10 ILE 90 HG12 0.00 -0.03 -0.12 -0.04 1.49 1.30 1ovyA10 ILE 90 HG13 0.03 0.18 -0.64 -0.04 1.21 0.74 1ovyA10 ILE 90 HG23 -0.07 -0.05 0.07 -0.04 0.93 0.83 1ovyA10 ILE 90 HD13 -0.01 -0.05 0.03 -0.04 0.88 0.81 1ovyA10 LYS 91 H -0.10 0.20 -0.64 -0.55 8.42 7.32 1ovyA10 LYS 91 HA -0.04 0.09 0.61 -0.75 4.32 4.23 1ovyA10 LYS 91 HB2 -0.33 0.24 0.06 -0.04 1.87 1.80 1ovyA10 LYS 91 HB3 -0.09 -0.11 0.23 -0.04 1.79 1.78 1ovyA10 LYS 91 HG2 -0.10 0.14 -0.02 -0.04 1.46 1.44 1ovyA10 LYS 91 HG3 -0.22 -0.11 -0.63 -0.04 1.46 0.45 1ovyA10 LYS 91 HD2 -0.23 -0.02 -0.07 -0.04 1.69 1.32 1ovyA10 LYS 91 HD3 -0.10 -0.04 -0.00 -0.04 1.68 1.49 1ovyA10 LYS 91 HE2 -0.08 0.02 -0.01 -0.04 2.99 2.89 1ovyA10 LYS 91 HE3 -0.12 -0.01 -0.04 -0.04 2.99 2.78 1ovyA10 GLN 92 H 0.02 0.20 0.22 -0.55 8.47 8.36 1ovyA10 GLN 92 HA 0.12 -0.03 0.39 -0.75 4.36 4.08 1ovyA10 GLN 92 HB2 0.08 0.17 0.25 -0.04 2.15 2.62 1ovyA10 GLN 92 HB3 0.13 -0.07 0.10 -0.04 2.02 2.14 1ovyA10 GLN 92 HG2 0.08 0.14 -0.06 -0.04 2.40 2.52 1ovyA10 GLN 92 HG3 0.07 -0.09 0.02 -0.04 2.39 2.35 1ovyA10 GLN 92 HE21 0.03 -0.19 0.02 -0.04 6.97 6.79 1ovyA10 GLN 92 HE22 0.02 0.06 0.02 -0.04 7.69 7.74 1ovyA10 VAL 93 H 0.16 0.06 0.14 -0.55 8.24 8.05 1ovyA10 VAL 93 HA 0.38 0.30 0.78 -0.75 4.13 4.84 1ovyA10 VAL 93 HB -0.07 -0.09 -0.09 -0.04 2.12 1.83 1ovyA10 VAL 93 HG13 -0.25 -0.01 0.03 -0.04 0.97 0.70 1ovyA10 VAL 93 HG23 0.06 0.02 -0.13 -0.04 0.95 0.86 1ovyA10 VAL 94 H 0.12 0.28 0.07 -0.55 8.24 8.16 1ovyA10 VAL 94 HA 0.30 0.16 0.82 -0.75 4.13 4.66 1ovyA10 VAL 94 HB 0.13 0.15 -0.02 -0.04 2.12 2.34 1ovyA10 VAL 94 HG13 0.17 0.01 -0.15 -0.04 0.97 0.95 1ovyA10 VAL 94 HG23 0.18 -0.02 -0.28 -0.04 0.95 0.78 1ovyA10 PHE 95 H 0.60 0.14 0.03 -0.55 8.34 8.56 1ovyA10 PHE 95 HA 0.05 0.21 0.33 -0.75 4.62 4.45 1ovyA10 PHE 95 HB2 0.22 0.03 -0.11 -0.04 3.15 3.24 1ovyA10 PHE 95 HB3 0.04 -0.14 -0.29 -0.04 3.06 2.62 1ovyA10 PHE 95 HD2 0.07 -0.18 0.06 -0.04 7.28 7.19 1ovyA10 PHE 95 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 1ovyA10 PHE 95 HZ -0.02 -0.01 -0.34 -0.04 7.32 6.91 1ovyA10 ASP 96 H -0.00 0.08 -0.16 -0.55 8.40 7.76 1ovyA10 ASP 96 HA 0.05 0.13 0.17 -0.75 4.63 4.22 1ovyA10 ASP 96 HB2 -0.02 0.09 -0.05 -0.04 2.71 2.69 1ovyA10 ASP 96 HB3 -0.01 -0.21 0.07 -0.04 2.70 2.51 1ovyA10 ARG 97 H 0.04 -0.08 -0.02 -0.55 8.46 7.85 1ovyA10 ARG 97 HA 0.05 0.29 0.84 -0.75 4.34 4.76 1ovyA10 ARG 97 HB2 0.04 0.07 -0.01 -0.04 1.90 1.96 1ovyA10 ARG 97 HB3 0.06 -0.11 0.05 -0.04 1.80 1.76 1ovyA10 ARG 97 HG2 0.07 -0.00 -0.02 -0.04 1.67 1.68 1ovyA10 ARG 97 HG3 0.07 -0.01 -0.23 -0.04 1.67 1.46 1ovyA10 ARG 97 HD2 0.07 -0.05 0.01 -0.04 3.22 3.21 1ovyA10 ARG 97 HD3 0.07 0.08 0.10 -0.04 3.22 3.44 1ovyA10 GLY 98 H 0.07 -0.02 -0.04 -0.55 8.43 7.89 1ovyA10 GLY 98 HA2 -0.02 0.06 0.25 -0.51 4.01 3.79 1ovyA10 GLY 98 HA3 0.19 -0.17 0.07 -0.51 4.01 3.59 1ovyA10 GLY 99 H 0.26 -0.14 -0.15 -0.55 8.43 7.85 1ovyA10 GLY 99 HA2 -0.51 -0.03 0.27 -0.51 4.01 3.22 1ovyA10 GLY 99 HA3 0.01 -0.03 0.22 -0.51 4.01 3.70 1ovyA10 TYR 100 H 0.31 -0.07 -0.03 -0.55 8.29 7.95 1ovyA10 TYR 100 HA -0.05 0.24 0.29 -0.75 4.56 4.28 1ovyA10 TYR 100 HB2 -0.11 -0.06 0.14 -0.04 3.06 2.99 1ovyA10 TYR 100 HB3 -0.03 0.43 0.23 -0.04 2.98 3.57 1ovyA10 TYR 100 HD2 -0.06 -0.10 -0.03 -0.04 7.15 6.91 1ovyA10 TYR 100 HE2 -0.10 -0.11 -0.04 -0.04 6.85 6.55 1ovyA10 LEU 101 H -0.26 0.22 0.09 -0.55 8.37 7.87 1ovyA10 LEU 101 HA -0.41 0.16 0.51 -0.75 4.35 3.86 1ovyA10 LEU 101 HB2 -0.28 -0.00 0.12 -0.04 1.64 1.44 1ovyA10 LEU 101 HB3 -0.26 0.09 0.01 -0.04 1.64 1.44 1ovyA10 LEU 101 HG -0.13 0.00 0.03 -0.04 1.64 1.50 1ovyA10 LEU 101 HD13 -0.07 0.02 0.02 -0.04 0.93 0.85 1ovyA10 LEU 101 HD23 -0.14 0.00 0.03 -0.04 0.89 0.74 1ovyA10 TYR 102 H 0.17 -0.12 -0.41 -0.55 8.29 7.39 1ovyA10 TYR 102 HA 0.05 -0.21 0.16 -0.75 4.56 3.81 1ovyA10 TYR 102 HB2 0.00 0.30 -0.00 -0.04 3.06 3.32 1ovyA10 TYR 102 HB3 -0.03 -0.20 0.02 -0.04 2.98 2.74 1ovyA10 TYR 102 HD2 -0.06 -0.11 -0.13 -0.04 7.15 6.81 1ovyA10 TYR 102 HE2 -0.23 -0.09 -0.01 -0.04 6.85 6.48 1ovyA10 HIS 103 H 0.22 0.02 0.03 -0.55 8.41 8.14 1ovyA10 HIS 103 HA 0.03 0.01 0.33 -0.75 4.63 4.25 1ovyA10 HIS 103 HB2 0.02 0.04 -0.09 -0.04 3.26 3.18 1ovyA10 HIS 103 HB3 -0.01 0.30 0.17 -0.04 3.20 3.61 1ovyA10 HIS 103 HD2 0.00 -0.05 -0.04 -0.04 6.97 6.84 1ovyA10 HIS 103 HE1 -0.02 0.01 0.01 -0.04 7.75 7.71 1ovyA10 GLY 104 H 0.07 0.02 -0.04 -0.55 8.43 7.93 1ovyA10 GLY 104 HA2 -0.07 0.17 0.29 -0.51 4.01 3.88 1ovyA10 GLY 104 HA3 -0.02 0.08 0.39 -0.51 4.01 3.95 1ovyA10 ARG 105 H 0.04 0.21 0.07 -0.55 8.46 8.22 1ovyA10 ARG 105 HA 0.02 0.24 0.84 -0.75 4.34 4.69 1ovyA10 ARG 105 HB2 0.08 -0.04 0.05 -0.04 1.90 1.95 1ovyA10 ARG 105 HB3 0.04 0.12 0.08 -0.04 1.80 2.00 1ovyA10 ARG 105 HG2 0.05 0.07 0.12 -0.04 1.67 1.87 1ovyA10 ARG 105 HG3 0.08 -0.19 0.17 -0.04 1.67 1.68 1ovyA10 ARG 105 HD2 0.12 0.11 0.02 -0.04 3.22 3.43 1ovyA10 ARG 105 HD3 0.14 -0.04 0.01 -0.04 3.22 3.29 1ovyA10 VAL 106 H 0.06 0.25 0.10 -0.55 8.24 8.11 1ovyA10 VAL 106 HA 0.08 0.05 0.43 -0.75 4.13 3.93 1ovyA10 VAL 106 HB 0.21 -0.02 0.08 -0.04 2.12 2.35 1ovyA10 VAL 106 HG13 -0.19 0.03 -0.08 -0.04 0.97 0.69 1ovyA10 VAL 106 HG23 0.10 0.00 -0.14 -0.04 0.95 0.87 1ovyA10 LYS 107 H 0.04 0.04 -0.45 -0.55 8.42 7.49 1ovyA10 LYS 107 HA -0.04 0.08 0.23 -0.75 4.32 3.84 1ovyA10 LYS 107 HB2 0.04 0.06 -0.16 -0.04 1.87 1.78 1ovyA10 LYS 107 HB3 0.17 -0.13 0.03 -0.04 1.79 1.82 1ovyA10 LYS 107 HG2 0.07 -0.21 -0.39 -0.04 1.46 0.89 1ovyA10 LYS 107 HG3 0.12 0.24 -1.16 -0.04 1.46 0.62 1ovyA10 LYS 107 HD2 0.35 0.26 -0.23 -0.04 1.69 2.04 1ovyA10 LYS 107 HD3 0.21 -0.09 -0.10 -0.04 1.68 1.67 1ovyA10 LYS 107 HE2 0.19 0.19 -0.05 -0.04 2.99 3.28 1ovyA10 LYS 107 HE3 0.08 -0.42 0.03 -0.04 2.99 2.64 1ovyA10 ALA 108 H -0.03 0.24 -0.43 -0.55 8.40 7.64 1ovyA10 ALA 108 HA -0.07 0.09 0.29 -0.75 4.34 3.90 1ovyA10 ALA 108 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.37 1ovyA10 LEU 109 H -0.04 0.24 -0.28 -0.55 8.37 7.74 1ovyA10 LEU 109 HA 0.03 0.07 0.35 -0.75 4.35 4.03 1ovyA10 LEU 109 HB2 0.10 0.15 0.16 -0.04 1.64 2.01 1ovyA10 LEU 109 HB3 0.21 0.02 -0.01 -0.04 1.64 1.82 1ovyA10 LEU 109 HG 0.15 -0.06 0.06 -0.04 1.64 1.75 1ovyA10 LEU 109 HD13 0.08 0.02 -0.29 -0.04 0.93 0.70 1ovyA10 LEU 109 HD23 0.05 -0.04 -0.00 -0.04 0.89 0.86 1ovyA10 ALA 110 H -0.40 0.32 -0.11 -0.55 8.40 7.66 1ovyA10 ALA 110 HA -0.30 0.07 0.44 -0.75 4.34 3.80 1ovyA10 ALA 110 HB3 -2.14 -0.00 0.07 -0.04 1.41 -0.70 1ovyA10 ASP 111 H -0.40 0.43 -0.43 -0.55 8.40 7.45 1ovyA10 ASP 111 HA -0.30 0.03 0.41 -0.75 4.63 4.02 1ovyA10 ASP 111 HB2 -0.16 -0.14 -0.10 -0.04 2.71 2.27 1ovyA10 ASP 111 HB3 -0.10 0.22 0.14 -0.04 2.70 2.92 1ovyA10 ALA 112 H -0.10 0.45 -0.24 -0.55 8.40 7.97 1ovyA10 ALA 112 HA -0.01 0.06 0.42 -0.75 4.34 4.05 1ovyA10 ALA 112 HB3 0.02 0.02 0.14 -0.04 1.41 1.56 1ovyA10 ALA 113 H 0.04 0.30 -0.06 -0.55 8.40 8.13 1ovyA10 ALA 113 HA 0.07 0.11 0.42 -0.75 4.34 4.18 1ovyA10 ALA 113 HB3 0.18 -0.01 0.11 -0.04 1.41 1.65 1ovyA10 ARG 114 H -0.06 0.28 -0.48 -0.55 8.46 7.65 1ovyA10 ARG 114 HA 0.12 -0.01 0.54 -0.75 4.34 4.24 1ovyA10 ARG 114 HB2 -0.09 0.03 0.07 -0.04 1.90 1.87 1ovyA10 ARG 114 HB3 -0.13 -0.16 0.30 -0.04 1.80 1.77 1ovyA10 ARG 114 HG2 0.44 -0.05 -0.07 -0.04 1.67 1.95 1ovyA10 ARG 114 HG3 0.12 0.03 -0.27 -0.04 1.67 1.52 1ovyA10 ARG 114 HD2 0.14 -0.05 0.04 -0.04 3.22 3.32 1ovyA10 ARG 114 HD3 0.35 0.00 0.04 -0.04 3.22 3.58 1ovyA10 GLU 115 H -0.01 0.80 0.15 -0.55 8.60 8.99 1ovyA10 GLU 115 HA 0.03 0.01 0.38 -0.75 4.29 3.96 1ovyA10 GLU 115 HB2 0.00 -0.07 0.17 -0.04 2.09 2.15 1ovyA10 GLU 115 HB3 0.00 0.06 0.14 -0.04 1.99 2.14 1ovyA10 GLU 115 HG2 0.01 0.04 -0.10 -0.04 2.34 2.25 1ovyA10 GLU 115 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 1ovyA10 ALA 116 H 0.02 0.34 -0.39 -0.55 8.40 7.82 1ovyA10 ALA 116 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 1ovyA10 ALA 116 HB3 0.03 0.02 0.04 -0.04 1.41 1.45 1ovyA10 GLY 117 H 0.05 0.15 -0.66 -0.55 8.43 7.42 1ovyA10 GLY 117 HA2 0.04 0.03 0.27 -0.51 4.01 3.84 1ovyA10 GLY 117 HA3 0.03 0.12 0.87 -0.51 4.01 4.52 1ovyA10 LEU 118 H 0.09 0.29 0.29 -0.55 8.37 8.49 1ovyA10 LEU 118 HA 0.12 -0.05 0.39 -0.75 4.35 4.06 1ovyA10 LEU 118 HB2 0.17 -0.01 -0.31 -0.04 1.64 1.45 1ovyA10 LEU 118 HB3 0.17 -0.04 0.20 -0.04 1.64 1.93 1ovyA10 LEU 118 HG 0.23 0.09 -0.55 -0.04 1.64 1.37 1ovyA10 LEU 118 HD13 0.43 -0.04 0.08 -0.04 0.93 1.36 1ovyA10 LEU 118 HD23 0.18 -0.03 -0.15 -0.04 0.89 0.84 1ovyA10 GLU 119 H 0.10 0.21 -0.01 -0.55 8.60 8.35 1ovyA10 GLU 119 HA 0.08 0.06 0.73 -0.75 4.29 4.40 1ovyA10 GLU 119 HB2 -0.04 0.02 0.10 -0.04 2.09 2.13 1ovyA10 GLU 119 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.87 1ovyA10 GLU 119 HG2 0.04 -0.04 -0.99 -0.04 2.34 1.31 1ovyA10 GLU 119 HG3 0.00 0.02 -0.11 -0.04 2.34 2.20 1ovyA10 PHE 120 H 0.16 0.11 -0.08 -0.55 8.34 7.97 1ovyA10 PHE 120 HA 0.02 0.15 0.21 -0.75 4.62 4.25 1ovyA10 PHE 120 HB2 0.03 0.50 -0.36 -0.04 3.15 3.28 1ovyA10 PHE 120 HB3 0.02 -0.34 0.12 -0.04 3.06 2.83 1ovyA10 PHE 120 HD2 0.01 0.04 -0.03 -0.04 7.28 7.26 1ovyA10 PHE 120 HE2 0.00 -0.09 0.09 -0.04 7.38 7.34 1ovyA10 PHE 120 HZ 0.00 0.18 0.10 -0.04 7.32 7.56