============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 14 0.900 -5.534 -18.923 6.360 -99.200 -91.000 PHE 20 1.000 -13.875 -22.508 0.079 -99.200 -91.000 TRP 21 1.040 -8.375 -17.047 3.389 -99.200 -91.000 TRP6 21 1.020 -6.121 -16.433 3.703 -99.200 -91.000 TYR 29 0.840 -9.370 -11.100 -4.698 -99.200 -91.000 PHE 34 1.000 -18.049 -12.332 -2.162 -99.200 -91.000 PHE 48 1.000 -21.933 -9.212 -7.628 -99.200 -91.000 PHE 63 1.000 -20.937 -3.871 -11.757 -99.200 -91.000 HIS 71 0.900 -9.292 -1.168 -1.220 -99.200 -91.000 PHE 73 1.000 -14.547 -8.119 0.706 -99.200 -91.000 TYR 78 0.840 -1.465 -19.542 -5.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2keoA3 GLU 21 H -0.01 0.03 -0.03 -0.55 8.60 8.05 2keoA3 GLU 21 HA -0.00 -0.02 0.18 -0.75 4.29 3.69 2keoA3 GLU 21 HB2 -0.01 -0.11 0.11 -0.04 2.09 2.04 2keoA3 GLU 21 HB3 -0.00 0.00 -0.01 -0.04 1.99 1.93 2keoA3 GLU 21 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 2keoA3 GLU 21 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 2keoA3 LYS 22 H -0.01 0.10 0.02 -0.55 8.42 7.98 2keoA3 LYS 22 HA -0.01 0.11 0.48 -0.75 4.32 4.14 2keoA3 LYS 22 HB2 -0.01 -0.00 0.17 -0.04 1.87 1.98 2keoA3 LYS 22 HB3 -0.01 0.05 0.00 -0.04 1.79 1.79 2keoA3 LYS 22 HG2 -0.01 -0.07 0.01 -0.04 1.46 1.35 2keoA3 LYS 22 HG3 -0.00 0.02 0.02 -0.04 1.46 1.45 2keoA3 LYS 22 HD2 -0.01 0.04 -0.10 -0.04 1.69 1.58 2keoA3 LYS 22 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.59 2keoA3 LYS 22 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2keoA3 LYS 22 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.95 2keoA3 VAL 23 H -0.01 0.27 0.20 -0.55 8.24 8.15 2keoA3 VAL 23 HA -0.02 0.07 0.61 -0.75 4.13 4.03 2keoA3 VAL 23 HB -0.01 0.06 0.07 -0.04 2.12 2.19 2keoA3 VAL 23 HG13 -0.01 0.00 0.10 -0.04 0.97 1.02 2keoA3 VAL 23 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.78 2keoA3 THR 24 H -0.03 0.22 0.22 -0.55 8.28 8.14 2keoA3 THR 24 HA -0.01 0.04 0.53 -0.75 4.39 4.19 2keoA3 THR 24 HB -0.04 0.11 0.36 -0.04 4.32 4.71 2keoA3 THR 24 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.05 2keoA3 LEU 25 H -0.01 0.19 0.19 -0.55 8.37 8.20 2keoA3 LEU 25 HA -0.02 0.32 0.66 -0.75 4.35 4.56 2keoA3 LEU 25 HB2 -0.02 -0.04 0.19 -0.04 1.64 1.73 2keoA3 LEU 25 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.53 2keoA3 LEU 25 HG -0.02 0.23 0.03 -0.04 1.64 1.84 2keoA3 LEU 25 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.86 2keoA3 LEU 25 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68 2keoA3 VAL 26 H 0.01 0.69 0.27 -0.55 8.24 8.65 2keoA3 VAL 26 HA 0.09 0.08 0.79 -0.75 4.13 4.33 2keoA3 VAL 26 HB 0.14 -0.04 -0.08 -0.04 2.12 2.10 2keoA3 VAL 26 HG13 0.36 0.01 -0.13 -0.04 0.97 1.17 2keoA3 VAL 26 HG23 0.06 0.06 -0.26 -0.04 0.95 0.76 2keoA3 ARG 27 H 0.06 0.13 0.15 -0.55 8.46 8.25 2keoA3 ARG 27 HA -0.21 0.39 0.85 -0.75 4.34 4.61 2keoA3 ARG 27 HB2 0.00 -0.07 0.08 -0.04 1.90 1.88 2keoA3 ARG 27 HB3 -0.04 -0.12 0.18 -0.04 1.80 1.78 2keoA3 ARG 27 HG2 -0.13 0.31 -0.10 -0.04 1.67 1.71 2keoA3 ARG 27 HG3 -0.04 0.03 -0.13 -0.04 1.67 1.49 2keoA3 ARG 27 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.12 2keoA3 ARG 27 HD3 -0.05 -0.05 -0.04 -0.04 3.22 3.05 2keoA3 ILE 28 H 0.09 0.23 0.19 -0.55 8.25 8.21 2keoA3 ILE 28 HA 0.26 0.11 0.30 -0.75 4.18 4.09 2keoA3 ILE 28 HB 0.34 0.05 0.12 -0.04 1.89 2.35 2keoA3 ILE 28 HG12 0.06 0.01 -0.09 -0.04 1.49 1.43 2keoA3 ILE 28 HG13 0.07 0.00 0.05 -0.04 1.21 1.29 2keoA3 ILE 28 HG23 0.08 0.02 0.08 -0.04 0.93 1.08 2keoA3 ILE 28 HD13 0.06 0.02 0.00 -0.04 0.88 0.92 2keoA3 ALA 29 H 0.05 0.09 -0.10 -0.55 8.40 7.90 2keoA3 ALA 29 HA 0.02 0.11 0.38 -0.75 4.34 4.09 2keoA3 ALA 29 HB3 0.01 0.04 0.06 -0.04 1.41 1.47 2keoA3 ASP 30 H 0.06 0.15 -0.40 -0.55 8.40 7.66 2keoA3 ASP 30 HA -0.03 0.10 0.43 -0.75 4.63 4.38 2keoA3 ASP 30 HB2 0.08 -0.04 0.10 -0.04 2.71 2.81 2keoA3 ASP 30 HB3 0.17 0.16 0.09 -0.04 2.70 3.08 2keoA3 LEU 31 H 0.11 0.26 -0.18 -0.55 8.37 8.01 2keoA3 LEU 31 HA 0.01 0.03 0.32 -0.75 4.35 3.95 2keoA3 LEU 31 HB2 0.05 0.21 0.12 -0.04 1.64 1.98 2keoA3 LEU 31 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.56 2keoA3 LEU 31 HG 0.22 0.11 -0.05 -0.04 1.64 1.88 2keoA3 LEU 31 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 2keoA3 LEU 31 HD23 0.36 -0.01 -0.14 -0.04 0.89 1.06 2keoA3 GLU 32 H -0.00 0.34 -0.33 -0.55 8.60 8.06 2keoA3 GLU 32 HA -0.03 0.04 0.36 -0.75 4.29 3.90 2keoA3 GLU 32 HB2 -0.03 0.14 0.08 -0.04 2.09 2.25 2keoA3 GLU 32 HB3 -0.02 -0.00 0.04 -0.04 1.99 1.96 2keoA3 GLU 32 HG2 0.01 0.22 0.09 -0.04 2.34 2.63 2keoA3 GLU 32 HG3 0.00 -0.04 -0.00 -0.04 2.34 2.26 2keoA3 ASN 33 H -0.09 0.32 -0.20 -0.55 8.53 8.02 2keoA3 ASN 33 HA -0.13 0.05 0.41 -0.75 4.76 4.33 2keoA3 ASN 33 HB2 -0.32 0.16 0.22 -0.04 2.88 2.90 2keoA3 ASN 33 HB3 -0.27 -0.02 0.04 -0.04 2.79 2.51 2keoA3 ASN 33 HD21 -0.06 -0.03 0.01 -0.04 7.03 6.91 2keoA3 ASN 33 HD22 -0.09 -0.03 0.02 -0.04 7.74 7.60 2keoA3 HIS 34 H -0.27 0.48 -0.10 -0.55 8.41 7.97 2keoA3 HIS 34 HA -0.30 0.00 0.38 -0.75 4.63 3.96 2keoA3 HIS 34 HB2 -0.80 0.04 0.15 -0.04 3.26 2.61 2keoA3 HIS 34 HB3 -0.86 0.17 0.13 -0.04 3.20 2.60 2keoA3 HIS 34 HD2 -0.46 -0.03 0.03 -0.04 6.97 6.46 2keoA3 HIS 34 HE1 -0.36 -0.02 -0.03 -0.04 7.75 7.29 2keoA3 ASN 35 H -0.10 0.41 -0.28 -0.55 8.53 8.01 2keoA3 ASN 35 HA 0.05 -0.03 0.26 -0.75 4.76 4.29 2keoA3 ASN 35 HB2 -0.04 0.00 0.11 -0.04 2.88 2.91 2keoA3 ASN 35 HB3 -0.02 0.22 0.16 -0.04 2.79 3.11 2keoA3 ASN 35 HD21 0.02 0.09 -0.19 -0.04 7.03 6.91 2keoA3 ASN 35 HD22 0.06 -0.04 -0.08 -0.04 7.74 7.65 2keoA3 ASN 36 H -0.06 0.39 -0.30 -0.55 8.53 8.01 2keoA3 ASN 36 HA -0.01 0.04 0.42 -0.75 4.76 4.47 2keoA3 ASN 36 HB2 -0.07 0.15 0.14 -0.04 2.88 3.06 2keoA3 ASN 36 HB3 -0.03 -0.06 0.10 -0.04 2.79 2.76 2keoA3 ASN 36 HD21 -0.05 -0.05 -0.01 -0.04 7.03 6.87 2keoA3 ASN 36 HD22 -0.03 -0.09 -0.07 -0.04 7.74 7.50 2keoA3 ASP 37 H -0.07 0.25 -0.28 -0.55 8.40 7.75 2keoA3 ASP 37 HA -0.03 0.13 0.76 -0.75 4.63 4.73 2keoA3 ASP 37 HB2 -0.08 0.04 0.17 -0.04 2.71 2.80 2keoA3 ASP 37 HB3 -0.03 -0.05 0.09 -0.04 2.70 2.67 2keoA3 GLY 38 H 0.01 0.27 -0.41 -0.55 8.43 7.76 2keoA3 GLY 38 HA2 0.07 0.07 0.32 -0.51 4.01 3.96 2keoA3 GLY 38 HA3 0.05 0.14 0.73 -0.51 4.01 4.42 2keoA3 GLY 39 H 0.03 0.21 -0.19 -0.55 8.43 7.93 2keoA3 GLY 39 HA2 0.17 -0.00 0.55 -0.51 4.01 4.22 2keoA3 GLY 39 HA3 0.09 -0.01 0.30 -0.51 4.01 3.88 2keoA3 PHE 40 H 0.30 0.28 0.21 -0.55 8.34 8.58 2keoA3 PHE 40 HA 0.09 0.09 0.32 -0.75 4.62 4.37 2keoA3 PHE 40 HB2 0.07 0.14 0.10 -0.04 3.15 3.43 2keoA3 PHE 40 HB3 0.11 -0.14 0.18 -0.04 3.06 3.17 2keoA3 PHE 40 HD2 0.06 -0.07 -0.07 -0.04 7.28 7.16 2keoA3 PHE 40 HE2 0.02 -0.05 -0.03 -0.04 7.38 7.28 2keoA3 PHE 40 HZ 0.02 -0.04 -0.00 -0.04 7.32 7.26 2keoA3 TRP 41 H -0.05 0.22 0.25 -0.55 7.97 7.85 2keoA3 TRP 41 HA -0.06 -0.00 0.94 -0.75 4.62 4.74 2keoA3 TRP 41 HB2 -0.13 -0.01 0.11 -0.04 3.23 3.15 2keoA3 TRP 41 HB3 -0.11 0.04 0.15 -0.04 3.23 3.27 2keoA3 TRP 41 HD1 -0.02 -0.15 -0.51 -0.04 7.22 6.50 2keoA3 TRP 41 HE1 -0.12 -0.03 -0.07 -0.04 10.20 9.93 2keoA3 TRP 41 HE3 -0.11 -0.04 -0.11 -0.04 7.59 7.28 2keoA3 TRP 41 HZ2 -0.31 0.02 -0.04 -0.04 7.44 7.06 2keoA3 TRP 41 HZ3 -0.10 -0.04 -0.11 -0.04 7.13 6.85 2keoA3 TRP 41 HH2 -0.19 0.03 -0.06 -0.04 7.19 6.93 2keoA3 THR 42 H 0.05 0.66 0.29 -0.55 8.28 8.73 2keoA3 THR 42 HA -0.10 0.08 0.57 -0.75 4.39 4.18 2keoA3 THR 42 HB -0.02 0.08 -0.27 -0.04 4.32 4.07 2keoA3 THR 42 HG23 -0.03 -0.02 -0.32 -0.04 1.22 0.82 2keoA3 VAL 43 H -0.10 0.17 0.10 -0.55 8.24 7.86 2keoA3 VAL 43 HA -0.06 0.34 1.07 -0.75 4.13 4.73 2keoA3 VAL 43 HB -0.48 -0.01 -0.01 -0.04 2.12 1.59 2keoA3 VAL 43 HG13 -0.31 -0.01 0.08 -0.04 0.97 0.69 2keoA3 VAL 43 HG23 -0.36 0.02 -0.16 -0.04 0.95 0.41 2keoA3 ILE 44 H 0.11 0.52 0.06 -0.55 8.25 8.38 2keoA3 ILE 44 HA -0.03 0.09 0.83 -0.75 4.18 4.31 2keoA3 ILE 44 HB -0.05 0.02 -0.02 -0.04 1.89 1.80 2keoA3 ILE 44 HG12 -0.11 0.05 -0.14 -0.04 1.49 1.25 2keoA3 ILE 44 HG13 -0.06 -0.11 -0.50 -0.04 1.21 0.50 2keoA3 ILE 44 HG23 -0.19 0.02 -0.16 -0.04 0.93 0.56 2keoA3 ILE 44 HD13 -0.30 0.00 -0.15 -0.04 0.88 0.39 2keoA3 ASP 45 H -0.01 0.17 0.08 -0.55 8.40 8.10 2keoA3 ASP 45 HA 0.02 0.04 0.35 -0.75 4.63 4.28 2keoA3 ASP 45 HB2 -0.00 -0.01 -0.05 -0.04 2.71 2.61 2keoA3 ASP 45 HB3 0.05 0.12 -0.02 -0.04 2.70 2.82 2keoA3 GLY 46 H 0.03 0.05 -0.14 -0.55 8.43 7.83 2keoA3 GLY 46 HA2 0.10 -0.01 0.30 -0.51 4.01 3.89 2keoA3 GLY 46 HA3 0.06 0.11 0.31 -0.51 4.01 3.98 2keoA3 LYS 47 H 0.08 0.29 -0.70 -0.55 8.42 7.53 2keoA3 LYS 47 HA -0.01 -0.03 1.03 -0.75 4.32 4.56 2keoA3 LYS 47 HB2 0.13 0.12 0.03 -0.04 1.87 2.10 2keoA3 LYS 47 HB3 -0.35 0.10 0.15 -0.04 1.79 1.65 2keoA3 LYS 47 HG2 0.05 0.14 -0.06 -0.04 1.46 1.54 2keoA3 LYS 47 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.42 2keoA3 LYS 47 HD2 -0.09 0.05 -0.09 -0.04 1.69 1.52 2keoA3 LYS 47 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 2keoA3 LYS 47 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 2keoA3 LYS 47 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.85 2keoA3 VAL 48 H -0.18 0.67 0.26 -0.55 8.24 8.43 2keoA3 VAL 48 HA -0.05 0.22 1.09 -0.75 4.13 4.64 2keoA3 VAL 48 HB -0.14 -0.03 0.00 -0.04 2.12 1.91 2keoA3 VAL 48 HG13 -0.10 -0.00 -0.12 -0.04 0.97 0.71 2keoA3 VAL 48 HG23 0.18 -0.03 -0.26 -0.04 0.95 0.80 2keoA3 TYR 49 H 0.03 0.48 0.28 -0.55 8.29 8.54 2keoA3 TYR 49 HA -0.24 0.32 0.93 -0.75 4.56 4.81 2keoA3 TYR 49 HB2 -0.14 -0.06 -0.04 -0.04 3.06 2.79 2keoA3 TYR 49 HB3 -0.08 0.05 0.08 -0.04 2.98 2.98 2keoA3 TYR 49 HD2 -0.03 -0.10 -0.20 -0.04 7.15 6.79 2keoA3 TYR 49 HE2 -0.01 0.20 -0.03 -0.04 6.85 6.97 2keoA3 ASP 50 H 0.00 0.34 0.24 -0.55 8.40 8.44 2keoA3 ASP 50 HA -0.11 0.13 0.95 -0.75 4.63 4.85 2keoA3 ASP 50 HB2 0.16 -0.19 0.13 -0.04 2.71 2.77 2keoA3 ASP 50 HB3 -0.28 0.13 0.09 -0.04 2.70 2.60 2keoA3 ILE 51 H 0.27 0.54 0.38 -0.55 8.25 8.89 2keoA3 ILE 51 HA 0.15 0.15 0.71 -0.75 4.18 4.43 2keoA3 ILE 51 HB 0.53 0.18 0.02 -0.04 1.89 2.58 2keoA3 ILE 51 HG12 0.12 -0.02 -0.48 -0.04 1.49 1.07 2keoA3 ILE 51 HG13 0.29 -0.01 -0.20 -0.04 1.21 1.25 2keoA3 ILE 51 HG23 0.14 -0.01 -0.09 -0.04 0.93 0.94 2keoA3 ILE 51 HD13 -0.22 0.01 -0.20 -0.04 0.88 0.43 2keoA3 LYS 52 H 0.32 0.24 0.26 -0.55 8.42 8.69 2keoA3 LYS 52 HA 0.20 0.15 0.43 -0.75 4.32 4.34 2keoA3 LYS 52 HB2 0.28 -0.09 0.22 -0.04 1.87 2.25 2keoA3 LYS 52 HB3 0.27 -0.09 0.15 -0.04 1.79 2.08 2keoA3 LYS 52 HG2 0.15 0.02 -0.19 -0.04 1.46 1.40 2keoA3 LYS 52 HG3 0.15 0.13 0.05 -0.04 1.46 1.75 2keoA3 LYS 52 HD2 0.12 0.08 -0.07 -0.04 1.69 1.77 2keoA3 LYS 52 HD3 0.18 -0.07 -0.00 -0.04 1.68 1.75 2keoA3 LYS 52 HE2 0.22 -0.11 -0.02 -0.04 2.99 3.04 2keoA3 LYS 52 HE3 0.13 0.02 -0.11 -0.04 2.99 2.99 2keoA3 ASP 53 H 0.22 0.07 -0.08 -0.55 8.40 8.06 2keoA3 ASP 53 HA 0.13 0.16 0.47 -0.75 4.63 4.63 2keoA3 ASP 53 HB2 0.09 0.05 0.05 -0.04 2.71 2.85 2keoA3 ASP 53 HB3 0.12 -0.01 0.02 -0.04 2.70 2.78 2keoA3 PHE 54 H 0.41 -0.01 -0.46 -0.55 8.34 7.72 2keoA3 PHE 54 HA 0.37 0.05 0.27 -0.75 4.62 4.56 2keoA3 PHE 54 HB2 0.15 0.09 -0.00 -0.04 3.15 3.35 2keoA3 PHE 54 HB3 0.10 0.05 0.05 -0.04 3.06 3.23 2keoA3 PHE 54 HD2 -0.26 -0.01 -0.08 -0.04 7.28 6.89 2keoA3 PHE 54 HE2 -0.23 0.00 -0.06 -0.04 7.38 7.06 2keoA3 PHE 54 HZ -0.28 -0.01 -0.33 -0.04 7.32 6.65 2keoA3 GLN 55 H 0.31 0.56 -0.19 -0.55 8.47 8.60 2keoA3 GLN 55 HA 0.06 0.06 0.34 -0.75 4.36 4.07 2keoA3 GLN 55 HB2 0.10 0.01 0.08 -0.04 2.15 2.30 2keoA3 GLN 55 HB3 0.21 -0.02 0.12 -0.04 2.02 2.29 2keoA3 GLN 55 HG2 0.16 0.21 0.16 -0.04 2.40 2.89 2keoA3 GLN 55 HG3 0.09 -0.00 -0.12 -0.04 2.39 2.32 2keoA3 GLN 55 HE21 0.16 0.13 -0.29 -0.04 6.97 6.93 2keoA3 GLN 55 HE22 0.05 -0.04 -0.04 -0.04 7.69 7.62 2keoA3 THR 56 H 0.11 0.21 -0.43 -0.55 8.28 7.62 2keoA3 THR 56 HA 0.04 0.08 0.55 -0.75 4.39 4.30 2keoA3 THR 56 HB 0.08 0.15 0.17 -0.04 4.32 4.67 2keoA3 THR 56 HG23 0.04 -0.01 -0.02 -0.04 1.22 1.19 2keoA3 GLN 57 H 0.06 0.49 -0.10 -0.55 8.47 8.37 2keoA3 GLN 57 HA 0.03 0.04 0.42 -0.75 4.36 4.10 2keoA3 GLN 57 HB2 0.01 0.13 0.09 -0.04 2.15 2.34 2keoA3 GLN 57 HB3 0.09 -0.09 0.05 -0.04 2.02 2.03 2keoA3 GLN 57 HG2 0.19 0.31 -0.01 -0.04 2.40 2.84 2keoA3 GLN 57 HG3 0.40 -0.06 -0.06 -0.04 2.39 2.62 2keoA3 GLN 57 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 2keoA3 GLN 57 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.61 2keoA3 SER 58 H -0.11 0.32 -0.34 -0.55 8.46 7.79 2keoA3 SER 58 HA -0.09 -0.11 0.28 -0.75 4.49 3.81 2keoA3 SER 58 HB2 -0.28 -0.06 -0.02 -0.04 3.95 3.54 2keoA3 SER 58 HB3 -0.06 0.14 0.07 -0.04 3.93 4.03 2keoA3 LEU 59 H -0.01 0.20 -0.51 -0.55 8.37 7.51 2keoA3 LEU 59 HA 0.01 0.01 0.34 -0.75 4.35 3.96 2keoA3 LEU 59 HB2 0.02 0.05 0.18 -0.04 1.64 1.85 2keoA3 LEU 59 HB3 0.02 0.20 0.16 -0.04 1.64 1.98 2keoA3 LEU 59 HG 0.01 -0.04 -0.05 -0.04 1.64 1.53 2keoA3 LEU 59 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 2keoA3 LEU 59 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 2keoA3 THR 60 H 0.00 0.17 -0.43 -0.55 8.28 7.47 2keoA3 THR 60 HA 0.01 0.06 0.65 -0.75 4.39 4.35 2keoA3 THR 60 HB 0.01 -0.02 0.05 -0.04 4.32 4.32 2keoA3 THR 60 HG23 0.01 0.02 -0.02 -0.04 1.22 1.18 2keoA3 GLU 61 H 0.00 0.09 0.17 -0.55 8.60 8.32 2keoA3 GLU 61 HA -0.00 0.12 0.63 -0.75 4.29 4.28 2keoA3 GLU 61 HB2 0.00 0.06 0.12 -0.04 2.09 2.24 2keoA3 GLU 61 HB3 0.00 0.00 0.10 -0.04 1.99 2.05 2keoA3 GLU 61 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 2keoA3 GLU 61 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30 2keoA3 ASN 62 H -0.00 0.16 0.16 -0.55 8.53 8.30 2keoA3 ASN 62 HA 0.00 0.02 0.31 -0.75 4.76 4.34 2keoA3 ASN 62 HB2 0.01 0.22 0.04 -0.04 2.88 3.11 2keoA3 ASN 62 HB3 0.01 -0.02 0.16 -0.04 2.79 2.90 2keoA3 ASN 62 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 2keoA3 ASN 62 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 2keoA3 SER 63 H 0.00 0.11 -0.56 -0.55 8.46 7.46 2keoA3 SER 63 HA 0.02 0.11 0.49 -0.75 4.49 4.36 2keoA3 SER 63 HB2 0.00 0.19 0.00 -0.04 3.95 4.11 2keoA3 SER 63 HB3 -0.01 0.06 0.04 -0.04 3.93 3.98 2keoA3 ILE 64 H 0.03 0.22 0.16 -0.55 8.25 8.11 2keoA3 ILE 64 HA 0.05 0.15 0.58 -0.75 4.18 4.21 2keoA3 ILE 64 HB 0.11 0.01 0.09 -0.04 1.89 2.07 2keoA3 ILE 64 HG12 0.04 -0.02 0.09 -0.04 1.49 1.56 2keoA3 ILE 64 HG13 0.02 0.01 -0.17 -0.04 1.21 1.04 2keoA3 ILE 64 HG23 0.03 0.03 0.09 -0.04 0.93 1.03 2keoA3 ILE 64 HD13 0.02 0.01 0.05 -0.04 0.88 0.91 2keoA3 LEU 65 H 0.01 0.11 -0.27 -0.55 8.37 7.67 2keoA3 LEU 65 HA 0.33 0.13 0.57 -0.75 4.35 4.62 2keoA3 LEU 65 HB2 -0.16 0.13 -0.20 -0.04 1.64 1.36 2keoA3 LEU 65 HB3 -0.29 0.03 -0.01 -0.04 1.64 1.34 2keoA3 LEU 65 HG -0.17 -0.09 -0.11 -0.04 1.64 1.23 2keoA3 LEU 65 HD13 -0.95 0.00 -0.09 -0.04 0.93 -0.15 2keoA3 LEU 65 HD23 -0.16 0.02 -0.19 -0.04 0.89 0.53 2keoA3 ALA 66 H 0.01 0.21 -0.50 -0.55 8.40 7.57 2keoA3 ALA 66 HA -0.01 0.30 0.49 -0.75 4.34 4.37 2keoA3 ALA 66 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2keoA3 GLN 67 H -0.07 0.17 -0.36 -0.55 8.47 7.66 2keoA3 GLN 67 HA -0.11 0.15 0.61 -0.75 4.36 4.25 2keoA3 GLN 67 HB2 -0.30 0.01 0.01 -0.04 2.15 1.83 2keoA3 GLN 67 HB3 -0.15 0.01 0.02 -0.04 2.02 1.85 2keoA3 GLN 67 HG2 -0.22 0.11 -0.01 -0.04 2.40 2.23 2keoA3 GLN 67 HG3 -1.10 0.00 -0.17 -0.04 2.39 1.07 2keoA3 GLN 67 HE21 -0.04 0.01 0.01 -0.04 6.97 6.91 2keoA3 GLN 67 HE22 0.06 -0.04 -0.01 -0.04 7.69 7.66 2keoA3 PHE 68 H 0.00 0.08 -0.46 -0.55 8.34 7.41 2keoA3 PHE 68 HA 0.02 0.11 0.48 -0.75 4.62 4.47 2keoA3 PHE 68 HB2 -0.01 0.01 0.06 -0.04 3.15 3.17 2keoA3 PHE 68 HB3 0.11 -0.05 0.04 -0.04 3.06 3.11 2keoA3 PHE 68 HD2 0.02 -0.00 -0.01 -0.04 7.28 7.25 2keoA3 PHE 68 HE2 0.07 -0.02 -0.08 -0.04 7.38 7.32 2keoA3 PHE 68 HZ 0.14 -0.01 -0.14 -0.04 7.32 7.26 2keoA3 ALA 69 H 0.04 0.14 -0.57 -0.55 8.40 7.47 2keoA3 ALA 69 HA 0.06 0.06 0.42 -0.75 4.34 4.13 2keoA3 ALA 69 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 2keoA3 GLY 70 H 0.02 0.17 -0.40 -0.55 8.43 7.67 2keoA3 GLY 70 HA2 0.02 0.12 0.52 -0.51 4.01 4.16 2keoA3 GLY 70 HA3 0.01 0.00 0.26 -0.51 4.01 3.77 2keoA3 GLU 71 H 0.08 0.43 -0.80 -0.55 8.60 7.77 2keoA3 GLU 71 HA 0.05 0.06 0.57 -0.75 4.29 4.22 2keoA3 GLU 71 HB2 0.11 0.05 -0.18 -0.04 2.09 2.03 2keoA3 GLU 71 HB3 0.20 0.10 -0.08 -0.04 1.99 2.16 2keoA3 GLU 71 HG2 0.13 -0.01 -0.14 -0.04 2.34 2.28 2keoA3 GLU 71 HG3 0.07 0.04 -0.14 -0.04 2.34 2.27 2keoA3 ASP 72 H 0.04 0.10 0.07 -0.55 8.40 8.06 2keoA3 ASP 72 HA 0.03 0.18 0.46 -0.75 4.63 4.54 2keoA3 ASP 72 HB2 0.01 0.11 0.14 -0.04 2.71 2.92 2keoA3 ASP 72 HB3 0.01 -0.09 0.16 -0.04 2.70 2.73 2keoA3 PRO 73 HA 0.27 0.19 0.24 -0.51 4.44 4.62 2keoA3 PRO 73 HB2 0.05 -0.03 0.04 -0.04 2.28 2.30 2keoA3 PRO 73 HB3 0.30 0.05 0.09 -0.04 2.02 2.42 2keoA3 PRO 73 HG2 0.05 0.04 0.10 -0.04 2.03 2.18 2keoA3 PRO 73 HG3 0.12 0.17 0.13 -0.04 2.03 2.41 2keoA3 PRO 73 HD2 0.00 0.02 0.20 -0.04 3.68 3.87 2keoA3 PRO 73 HD3 0.04 0.23 0.28 -0.04 3.65 4.16 2keoA3 VAL 74 H -0.04 0.13 -0.25 -0.55 8.24 7.53 2keoA3 VAL 74 HA -0.22 0.13 0.44 -0.75 4.13 3.73 2keoA3 VAL 74 HB -0.02 -0.02 0.04 -0.04 2.12 2.08 2keoA3 VAL 74 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.81 2keoA3 VAL 74 HG23 0.11 0.02 -0.02 -0.04 0.95 1.02 2keoA3 VAL 75 H -0.06 0.10 -0.13 -0.55 8.24 7.60 2keoA3 VAL 75 HA -0.08 0.06 0.36 -0.75 4.13 3.72 2keoA3 VAL 75 HB -0.01 0.10 0.09 -0.04 2.12 2.26 2keoA3 VAL 75 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 2keoA3 VAL 75 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.92 2keoA3 ALA 76 H -0.07 0.47 -0.37 -0.55 8.40 7.87 2keoA3 ALA 76 HA -0.08 0.05 0.32 -0.75 4.34 3.87 2keoA3 ALA 76 HB3 0.15 0.03 -0.10 -0.04 1.41 1.45 2keoA3 LEU 77 H -0.42 0.34 -0.32 -0.55 8.37 7.42 2keoA3 LEU 77 HA -0.41 0.07 0.56 -0.75 4.35 3.81 2keoA3 LEU 77 HB2 -1.54 0.11 0.14 -0.04 1.64 0.31 2keoA3 LEU 77 HB3 -0.58 0.09 0.16 -0.04 1.64 1.27 2keoA3 LEU 77 HG -0.65 -0.03 -0.15 -0.04 1.64 0.77 2keoA3 LEU 77 HD13 -0.38 -0.02 0.03 -0.04 0.93 0.52 2keoA3 LEU 77 HD23 -0.39 -0.02 -0.02 -0.04 0.89 0.41 2keoA3 GLU 78 H -0.27 0.53 -0.10 -0.55 8.60 8.21 2keoA3 GLU 78 HA -0.21 0.03 0.43 -0.75 4.29 3.79 2keoA3 GLU 78 HB2 -0.12 0.12 0.13 -0.04 2.09 2.18 2keoA3 GLU 78 HB3 -0.10 -0.02 0.02 -0.04 1.99 1.85 2keoA3 GLU 78 HG2 -0.14 -0.07 0.01 -0.04 2.34 2.10 2keoA3 GLU 78 HG3 -0.17 0.23 0.04 -0.04 2.34 2.39 2keoA3 ALA 79 H -0.18 0.37 -0.37 -0.55 8.40 7.67 2keoA3 ALA 79 HA -0.04 0.04 0.45 -0.75 4.34 4.03 2keoA3 ALA 79 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 2keoA3 ALA 80 H -0.34 0.24 -0.47 -0.55 8.40 7.29 2keoA3 ALA 80 HA -0.07 -0.01 0.36 -0.75 4.34 3.87 2keoA3 ALA 80 HB3 -0.28 0.07 0.05 -0.04 1.41 1.21 2keoA3 LEU 81 H -0.18 0.45 -0.19 -0.55 8.37 7.90 2keoA3 LEU 81 HA -0.04 0.03 0.45 -0.75 4.35 4.03 2keoA3 LEU 81 HB2 -0.15 0.05 0.07 -0.04 1.64 1.57 2keoA3 LEU 81 HB3 -0.05 -0.01 -0.04 -0.04 1.64 1.50 2keoA3 LEU 81 HG -0.18 -0.01 -0.04 -0.04 1.64 1.37 2keoA3 LEU 81 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.94 2keoA3 LEU 81 HD23 -0.53 -0.02 -0.05 -0.04 0.89 0.26 2keoA3 GLN 82 H -0.03 0.24 -0.45 -0.55 8.47 7.69 2keoA3 GLN 82 HA 0.03 0.04 0.48 -0.75 4.36 4.15 2keoA3 GLN 82 HB2 -0.01 0.04 0.10 -0.04 2.15 2.24 2keoA3 GLN 82 HB3 0.03 0.10 0.10 -0.04 2.02 2.21 2keoA3 GLN 82 HG2 0.05 -0.03 -0.06 -0.04 2.40 2.32 2keoA3 GLN 82 HG3 0.02 -0.03 0.06 -0.04 2.39 2.41 2keoA3 GLN 82 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.92 2keoA3 GLN 82 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.60 2keoA3 PHE 83 H 0.16 0.27 -0.47 -0.55 8.34 7.75 2keoA3 PHE 83 HA 0.03 0.07 0.69 -0.75 4.62 4.65 2keoA3 PHE 83 HB2 0.11 0.15 0.07 -0.04 3.15 3.43 2keoA3 PHE 83 HB3 0.10 0.01 0.19 -0.04 3.06 3.31 2keoA3 PHE 83 HD2 0.15 0.04 0.04 -0.04 7.28 7.47 2keoA3 PHE 83 HE2 0.02 0.04 -0.01 -0.04 7.38 7.39 2keoA3 PHE 83 HZ 0.00 0.04 -0.01 -0.04 7.32 7.31 2keoA3 GLU 84 H 0.12 0.23 0.18 -0.55 8.60 8.59 2keoA3 GLU 84 HA -0.05 0.13 0.28 -0.75 4.29 3.90 2keoA3 GLU 84 HB2 -0.06 0.02 0.07 -0.04 2.09 2.09 2keoA3 GLU 84 HB3 0.00 0.08 0.13 -0.04 1.99 2.16 2keoA3 GLU 84 HG2 0.01 -0.06 0.15 -0.04 2.34 2.40 2keoA3 GLU 84 HG3 -0.15 0.02 -0.07 -0.04 2.34 2.10 2keoA3 ASP 85 H -0.88 0.07 -0.33 -0.55 8.40 6.70 2keoA3 ASP 85 HA -0.27 0.12 0.40 -0.75 4.63 4.12 2keoA3 ASP 85 HB2 -0.60 -0.00 0.06 -0.04 2.71 2.13 2keoA3 ASP 85 HB3 -1.69 0.01 0.02 -0.04 2.70 0.99 2keoA3 THR 86 H -0.27 0.36 -0.21 -0.55 8.28 7.61 2keoA3 THR 86 HA -0.02 0.12 0.84 -0.75 4.39 4.57 2keoA3 THR 86 HB 0.11 -0.05 0.05 -0.04 4.32 4.38 2keoA3 THR 86 HG23 0.28 -0.01 -0.13 -0.04 1.22 1.32 2keoA3 ARG 87 H -0.07 0.28 0.06 -0.55 8.46 8.19 2keoA3 ARG 87 HA -0.02 0.01 0.23 -0.75 4.34 3.80 2keoA3 ARG 87 HB2 0.00 -0.05 0.05 -0.04 1.90 1.86 2keoA3 ARG 87 HB3 -0.00 0.27 0.08 -0.04 1.80 2.10 2keoA3 ARG 87 HG2 -0.05 0.02 0.07 -0.04 1.67 1.66 2keoA3 ARG 87 HG3 -0.03 -0.05 -0.23 -0.04 1.67 1.33 2keoA3 ARG 87 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 2keoA3 ARG 87 HD3 -0.00 0.05 -0.17 -0.04 3.22 3.06 2keoA3 GLU 88 H -0.04 0.14 -0.40 -0.55 8.60 7.75 2keoA3 GLU 88 HA -0.08 0.10 0.25 -0.75 4.29 3.81 2keoA3 GLU 88 HB2 -0.05 -0.03 0.04 -0.04 2.09 2.01 2keoA3 GLU 88 HB3 -0.11 0.02 0.01 -0.04 1.99 1.87 2keoA3 GLU 88 HG2 -0.07 -0.00 0.03 -0.04 2.34 2.26 2keoA3 GLU 88 HG3 -0.08 0.07 0.02 -0.04 2.34 2.32 2keoA3 SER 89 H 0.04 0.19 -0.18 -0.55 8.46 7.96 2keoA3 SER 89 HA 0.27 0.08 0.29 -0.75 4.49 4.38 2keoA3 SER 89 HB2 0.14 0.11 0.03 -0.04 3.95 4.19 2keoA3 SER 89 HB3 0.29 -0.01 0.08 -0.04 3.93 4.25 2keoA3 MET 90 H 0.15 0.29 -0.73 -0.55 8.47 7.63 2keoA3 MET 90 HA 0.48 -0.05 0.41 -0.75 4.52 4.60 2keoA3 MET 90 HB2 0.12 0.29 0.05 -0.04 2.15 2.57 2keoA3 MET 90 HB3 0.22 -0.07 0.09 -0.04 2.03 2.23 2keoA3 MET 90 HG2 -0.03 0.27 0.02 -0.04 2.63 2.84 2keoA3 MET 90 HG3 -0.14 -0.02 -0.08 -0.04 2.56 2.28 2keoA3 MET 90 HE3 -0.29 0.01 -0.06 -0.04 2.10 1.73 2keoA3 HIS 91 H 0.36 0.45 -0.37 -0.55 8.41 8.30 2keoA3 HIS 91 HA 0.05 0.08 0.60 -0.75 4.63 4.61 2keoA3 HIS 91 HB2 0.02 -0.03 0.10 -0.04 3.26 3.31 2keoA3 HIS 91 HB3 0.05 0.08 0.14 -0.04 3.20 3.42 2keoA3 HIS 91 HD2 0.01 -0.03 -0.03 -0.04 6.97 6.87 2keoA3 HIS 91 HE1 0.03 -0.05 -0.05 -0.04 7.75 7.63 2keoA3 ALA 92 H 0.21 0.36 -0.21 -0.55 8.40 8.22 2keoA3 ALA 92 HA -0.25 0.16 0.68 -0.75 4.34 4.19 2keoA3 ALA 92 HB3 -0.17 0.01 0.08 -0.04 1.41 1.29 2keoA3 PHE 93 H 0.36 0.06 -0.14 -0.55 8.34 8.07 2keoA3 PHE 93 HA -0.01 0.05 0.48 -0.75 4.62 4.38 2keoA3 PHE 93 HB2 0.23 0.07 0.13 -0.04 3.15 3.55 2keoA3 PHE 93 HB3 0.18 -0.11 0.10 -0.04 3.06 3.19 2keoA3 PHE 93 HD2 0.15 0.04 -0.05 -0.04 7.28 7.37 2keoA3 PHE 93 HE2 0.07 -0.03 -0.16 -0.04 7.38 7.22 2keoA3 PHE 93 HZ 0.00 0.00 -0.07 -0.04 7.32 7.21 2keoA3 CYS 94 H 0.04 0.33 -0.22 -0.55 8.50 8.10 2keoA3 CYS 94 HA -0.66 0.11 0.85 -0.75 4.58 4.13 2keoA3 CYS 94 HB2 -0.48 0.01 0.09 -0.04 2.97 2.55 2keoA3 CYS 94 HB3 -0.78 -0.01 0.11 -0.04 2.97 2.25 2keoA3 VAL 95 H -0.47 0.34 0.32 -0.55 8.24 7.88 2keoA3 VAL 95 HA -0.24 0.12 0.57 -0.75 4.13 3.82 2keoA3 VAL 95 HB -0.32 -0.04 0.05 -0.04 2.12 1.77 2keoA3 VAL 95 HG13 -0.86 0.01 -0.03 -0.04 0.97 0.05 2keoA3 VAL 95 HG23 -0.73 0.03 -0.13 -0.04 0.95 0.08 2keoA3 GLY 96 H -0.29 0.29 0.05 -0.55 8.43 7.93 2keoA3 GLY 96 HA2 -0.12 0.03 0.25 -0.51 4.01 3.66 2keoA3 GLY 96 HA3 -0.09 0.26 0.63 -0.51 4.01 4.30 2keoA3 GLN 97 H -0.05 0.43 0.19 -0.55 8.47 8.49 2keoA3 GLN 97 HA -0.03 0.05 0.99 -0.75 4.36 4.62 2keoA3 GLN 97 HB2 -0.02 -0.02 0.03 -0.04 2.15 2.09 2keoA3 GLN 97 HB3 -0.02 -0.04 -0.01 -0.04 2.02 1.91 2keoA3 GLN 97 HG2 0.01 0.10 -0.18 -0.04 2.40 2.28 2keoA3 GLN 97 HG3 0.02 0.15 0.11 -0.04 2.39 2.62 2keoA3 GLN 97 HE21 0.01 0.07 -0.01 -0.04 6.97 7.00 2keoA3 GLN 97 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 2keoA3 TYR 98 H 0.11 0.45 0.25 -0.55 8.29 8.55 2keoA3 TYR 98 HA 0.00 0.25 0.60 -0.75 4.56 4.66 2keoA3 TYR 98 HB2 -0.00 -0.03 -0.31 -0.04 3.06 2.68 2keoA3 TYR 98 HB3 0.00 0.01 -0.15 -0.04 2.98 2.79 2keoA3 TYR 98 HD2 0.02 0.03 -0.20 -0.04 7.15 6.96 2keoA3 TYR 98 HE2 0.02 -0.09 -0.19 -0.04 6.85 6.55 2keoA3 LEU 99 H -0.34 0.53 0.16 -0.55 8.37 8.17 2keoA3 LEU 99 HA -0.19 0.14 0.81 -0.75 4.35 4.34 2keoA3 LEU 99 HB2 -0.10 0.05 -0.09 -0.04 1.64 1.46 2keoA3 LEU 99 HB3 -0.14 -0.05 -0.05 -0.04 1.64 1.36 2keoA3 LEU 99 HG -0.08 0.00 -0.06 -0.04 1.64 1.45 2keoA3 LEU 99 HD13 -0.04 0.02 -0.07 -0.04 0.93 0.79 2keoA3 LEU 99 HD23 -0.08 0.02 -0.28 -0.04 0.89 0.51 2keoA3 GLU 100 H -0.20 0.20 0.07 -0.55 8.60 8.12 2keoA3 GLU 100 HA -0.29 0.09 0.54 -0.75 4.29 3.88 2keoA3 GLU 100 HB2 -0.03 -0.03 0.16 -0.04 2.09 2.14 2keoA3 GLU 100 HB3 0.01 -0.04 0.11 -0.04 1.99 2.03 2keoA3 GLU 100 HG2 0.29 0.02 0.03 -0.04 2.34 2.63 2keoA3 GLU 100 HG3 0.06 0.06 0.03 -0.04 2.34 2.45 2keoA3 PRO 101 HA -0.04 0.14 0.41 -0.51 4.44 4.43 2keoA3 PRO 101 HB2 -0.00 0.11 0.01 -0.04 2.28 2.35 2keoA3 PRO 101 HB3 -0.01 0.02 0.15 -0.04 2.02 2.14 2keoA3 PRO 101 HG2 0.02 0.04 0.13 -0.04 2.03 2.18 2keoA3 PRO 101 HG3 0.02 0.04 0.13 -0.04 2.03 2.18 2keoA3 PRO 101 HD2 0.02 0.10 0.30 -0.04 3.68 4.06 2keoA3 PRO 101 HD3 -0.04 0.01 0.29 -0.04 3.65 3.86 2keoA3 ASP 102 H -0.01 0.06 -0.23 -0.55 8.40 7.67 2keoA3 ASP 102 HA -0.01 0.17 0.60 -0.75 4.63 4.63 2keoA3 ASP 102 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 2keoA3 ASP 102 HB3 0.01 -0.02 0.04 -0.04 2.70 2.69 2keoA3 GLN 103 H -0.03 0.02 -0.29 -0.55 8.47 7.62 2keoA3 GLN 103 HA -0.01 0.20 0.32 -0.75 4.36 4.11 2keoA3 GLN 103 HB2 -0.02 -0.15 0.14 -0.04 2.15 2.08 2keoA3 GLN 103 HB3 -0.06 0.08 0.09 -0.04 2.02 2.09 2keoA3 GLN 103 HG2 -0.02 0.10 0.03 -0.04 2.40 2.47 2keoA3 GLN 103 HG3 -0.01 0.01 0.12 -0.04 2.39 2.47 2keoA3 GLN 103 HE21 0.02 -0.02 0.06 -0.04 6.97 6.99 2keoA3 GLN 103 HE22 0.03 0.09 0.07 -0.04 7.69 7.84 2keoA3 GLU 104 H -0.03 0.16 -0.44 -0.55 8.60 7.74 2keoA3 GLU 104 HA -0.03 0.07 0.44 -0.75 4.29 4.01 2keoA3 GLU 104 HB2 -0.03 -0.04 0.02 -0.04 2.09 2.00 2keoA3 GLU 104 HB3 -0.02 0.07 -0.01 -0.04 1.99 1.99 2keoA3 GLU 104 HG2 -0.01 0.03 -0.16 -0.04 2.34 2.15 2keoA3 GLU 104 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 2keoA3 GLY 105 H -0.01 0.17 -0.36 -0.55 8.43 7.68 2keoA3 GLY 105 HA2 -0.01 0.05 0.53 -0.51 4.01 4.07 2keoA3 GLY 105 HA3 -0.01 -0.04 0.32 -0.51 4.01 3.78 2keoA3 VAL 106 H -0.01 0.33 0.11 -0.55 8.24 8.12 2keoA3 VAL 106 HA -0.00 0.12 0.62 -0.75 4.13 4.11 2keoA3 VAL 106 HB 0.00 -0.04 -0.01 -0.04 2.12 2.03 2keoA3 VAL 106 HG13 0.00 0.00 -0.14 -0.04 0.97 0.79 2keoA3 VAL 106 HG23 0.00 0.03 -0.08 -0.04 0.95 0.85 2keoA3 THR 107 H -0.00 0.16 0.14 -0.55 8.28 8.04 2keoA3 THR 107 HA -0.00 0.15 0.83 -0.75 4.39 4.62 2keoA3 THR 107 HB -0.00 0.08 0.02 -0.04 4.32 4.38 2keoA3 THR 107 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.19 2keoA3 ILE 108 H 0.01 0.13 0.06 -0.55 8.25 7.90 2keoA3 ILE 108 HA 0.01 0.14 0.52 -0.75 4.18 4.09 2keoA3 ILE 108 HB 0.01 -0.03 0.09 -0.04 1.89 1.93 2keoA3 ILE 108 HG12 0.01 0.03 -0.08 -0.04 1.49 1.40 2keoA3 ILE 108 HG13 0.01 -0.01 -0.03 -0.04 1.21 1.14 2keoA3 ILE 108 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 2keoA3 ILE 108 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.83 2keoA3 PRO 109 HA 0.00 0.05 0.46 -0.51 4.44 4.44 2keoA3 PRO 109 HB2 0.00 0.03 -0.06 -0.04 2.28 2.21 2keoA3 PRO 109 HB3 0.00 0.05 0.07 -0.04 2.02 2.09 2keoA3 PRO 109 HG2 0.00 -0.01 0.12 -0.04 2.03 2.10 2keoA3 PRO 109 HG3 0.00 0.04 0.08 -0.04 2.03 2.12 2keoA3 PRO 109 HD2 0.01 0.02 0.22 -0.04 3.68 3.89 2keoA3 PRO 109 HD3 0.00 0.28 0.27 -0.04 3.65 4.17 2keoA3 ASP 110 H 0.00 0.16 0.15 -0.55 8.40 8.17 2keoA3 ASP 110 HA 0.01 0.08 0.63 -0.75 4.63 4.59 2keoA3 ASP 110 HB2 0.01 0.06 0.11 -0.04 2.71 2.84 2keoA3 ASP 110 HB3 0.00 0.00 0.19 -0.04 2.70 2.85 2keoA3 LEU 111 H 0.01 0.25 0.18 -0.55 8.37 8.26 2keoA3 LEU 111 HA 0.00 0.18 0.76 -0.75 4.35 4.54 2keoA3 LEU 111 HB2 0.00 -0.01 0.08 -0.04 1.64 1.68 2keoA3 LEU 111 HB3 0.00 0.02 0.00 -0.04 1.64 1.63 2keoA3 LEU 111 HG 0.00 0.04 0.10 -0.04 1.64 1.74 2keoA3 LEU 111 HD13 0.00 0.00 -0.15 -0.04 0.93 0.75 2keoA3 LEU 111 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 2keoA3 GLY 112 H 0.01 0.11 -0.07 -0.55 8.43 7.93 2keoA3 GLY 112 HA2 0.00 0.14 0.17 -0.51 4.01 3.81 2keoA3 GLY 112 HA3 0.00 0.10 0.19 -0.51 4.01 3.80