============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 7 0.840 -8.312 -10.952 -7.162 -99.200 -91.000 PHE 15 1.000 -0.993 -2.901 3.123 -99.200 -91.000 TYR 19 0.840 5.227 -2.041 4.800 -99.200 -91.000 HIS 23 0.900 10.741 -7.381 -4.997 -99.200 -91.000 PHE 30 1.000 2.400 6.526 -5.759 -99.200 -91.000 TYR 33 0.840 6.905 -1.496 1.115 -99.200 -91.000 HIS 42 0.900 -6.456 -14.858 -10.695 -99.200 -91.000 PHE 43 1.000 -6.025 -7.516 -9.405 -99.200 -91.000 PHE 70 1.000 -2.586 -1.105 -8.930 -99.200 -91.000 HIS 73 0.900 -2.112 0.061 -16.859 -99.200 -91.000 HIS 76 0.900 -3.478 -3.476 -19.178 -99.200 -91.000 HIS 104 0.900 11.248 5.046 -11.137 -99.200 -91.000 PHE 112 1.000 6.198 -2.859 -15.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6tA5 MET 1 HA 0.02 -0.01 0.17 -0.75 4.52 3.94 1d6tA5 MET 1 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 1d6tA5 MET 1 HB3 0.01 -0.01 0.04 -0.04 2.03 2.03 1d6tA5 MET 1 HG2 0.01 -0.00 0.01 -0.04 2.63 2.61 1d6tA5 MET 1 HG3 0.01 0.02 -0.01 -0.04 2.56 2.54 1d6tA5 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 1d6tA5 LEU 2 H 0.01 0.08 0.10 -0.55 8.37 8.01 1d6tA5 LEU 2 HA 0.03 0.11 0.60 -0.75 4.35 4.33 1d6tA5 LEU 2 HB2 0.01 -0.04 0.16 -0.04 1.64 1.73 1d6tA5 LEU 2 HB3 0.01 0.03 0.04 -0.04 1.64 1.68 1d6tA5 LEU 2 HG 0.02 0.02 0.05 -0.04 1.64 1.69 1d6tA5 LEU 2 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 1d6tA5 LEU 2 HD23 0.03 0.00 -0.01 -0.04 0.89 0.86 1d6tA5 LEU 3 H -0.00 0.21 0.12 -0.55 8.37 8.15 1d6tA5 LEU 3 HA -0.05 0.07 0.48 -0.75 4.35 4.10 1d6tA5 LEU 3 HB2 0.01 0.03 -0.37 -0.04 1.64 1.27 1d6tA5 LEU 3 HB3 -0.02 0.02 -0.06 -0.04 1.64 1.54 1d6tA5 LEU 3 HG 0.02 0.02 -0.03 -0.04 1.64 1.62 1d6tA5 LEU 3 HD13 -0.17 -0.14 -0.01 -0.04 0.93 0.57 1d6tA5 LEU 3 HD23 0.00 0.02 0.08 -0.04 0.89 0.96 1d6tA5 GLU 4 H -0.19 0.05 0.05 -0.55 8.60 7.96 1d6tA5 GLU 4 HA -0.05 0.30 0.90 -0.75 4.29 4.68 1d6tA5 GLU 4 HB2 -0.13 -0.10 0.20 -0.04 2.09 2.02 1d6tA5 GLU 4 HB3 -0.05 0.00 0.21 -0.04 1.99 2.10 1d6tA5 GLU 4 HG2 -0.04 0.00 -0.47 -0.04 2.34 1.79 1d6tA5 GLU 4 HG3 -0.03 0.04 -0.06 -0.04 2.34 2.25 1d6tA5 LYS 5 H -0.09 0.17 0.16 -0.55 8.42 8.11 1d6tA5 LYS 5 HA -0.05 0.18 0.42 -0.75 4.32 4.12 1d6tA5 LYS 5 HB2 -0.03 0.12 0.17 -0.04 1.87 2.09 1d6tA5 LYS 5 HB3 -0.03 0.05 0.15 -0.04 1.79 1.91 1d6tA5 LYS 5 HG2 -0.06 -0.03 0.11 -0.04 1.46 1.44 1d6tA5 LYS 5 HG3 -0.07 -0.25 -0.12 -0.04 1.46 0.99 1d6tA5 LYS 5 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.56 1d6tA5 LYS 5 HD3 -0.01 0.10 0.03 -0.04 1.68 1.75 1d6tA5 LYS 5 HE2 -0.01 -0.01 0.05 -0.04 2.99 2.97 1d6tA5 LYS 5 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1d6tA5 ALA 6 H -0.32 -0.12 -0.76 -0.55 8.40 6.65 1d6tA5 ALA 6 HA -0.56 0.05 0.18 -0.75 4.34 3.26 1d6tA5 ALA 6 HB3 0.04 0.12 0.02 -0.04 1.41 1.55 1d6tA5 TYR 7 H -0.31 -0.09 -0.27 -0.55 8.29 7.07 1d6tA5 TYR 7 HA -0.17 -0.05 0.21 -0.75 4.56 3.80 1d6tA5 TYR 7 HB2 -0.62 0.27 0.26 -0.04 3.06 2.93 1d6tA5 TYR 7 HB3 -0.33 -0.14 0.29 -0.04 2.98 2.76 1d6tA5 TYR 7 HD2 -1.45 0.01 -0.11 -0.04 7.15 5.56 1d6tA5 TYR 7 HE2 -0.20 -0.00 -0.01 -0.04 6.85 6.59 1d6tA5 ARG 8 H -0.05 0.20 -0.61 -0.55 8.46 7.45 1d6tA5 ARG 8 HA -0.01 -0.05 0.59 -0.75 4.34 4.12 1d6tA5 ARG 8 HB2 -0.01 -0.05 0.14 -0.04 1.90 1.94 1d6tA5 ARG 8 HB3 -0.00 0.11 0.01 -0.04 1.80 1.88 1d6tA5 ARG 8 HG2 0.00 -0.08 -0.03 -0.04 1.67 1.53 1d6tA5 ARG 8 HG3 0.00 0.17 0.06 -0.04 1.67 1.86 1d6tA5 ARG 8 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1d6tA5 ARG 8 HD3 -0.04 -0.09 -0.06 -0.04 3.22 2.99 1d6tA5 ILE 9 H -0.09 -0.01 -0.04 -0.55 8.25 7.56 1d6tA5 ILE 9 HA -0.05 -0.12 0.32 -0.75 4.18 3.58 1d6tA5 ILE 9 HB -0.43 0.03 0.16 -0.04 1.89 1.61 1d6tA5 ILE 9 HG12 -0.25 -0.07 -0.14 -0.04 1.49 0.99 1d6tA5 ILE 9 HG13 -0.46 0.05 -0.05 -0.04 1.21 0.70 1d6tA5 ILE 9 HG23 -0.26 0.00 -0.18 -0.04 0.93 0.45 1d6tA5 ILE 9 HD13 -0.10 0.00 0.02 -0.04 0.88 0.76 1d6tA5 LYS 10 H 0.02 0.04 0.28 -0.55 8.42 8.20 1d6tA5 LYS 10 HA 0.07 0.22 0.80 -0.75 4.32 4.65 1d6tA5 LYS 10 HB2 0.01 0.01 0.15 -0.04 1.87 2.00 1d6tA5 LYS 10 HB3 0.02 -0.08 0.15 -0.04 1.79 1.83 1d6tA5 LYS 10 HG2 0.03 0.03 0.05 -0.04 1.46 1.53 1d6tA5 LYS 10 HG3 0.01 0.14 -0.04 -0.04 1.46 1.54 1d6tA5 LYS 10 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 1d6tA5 LYS 10 HD3 0.00 -0.07 0.05 -0.04 1.68 1.63 1d6tA5 LYS 10 HE2 0.01 -0.05 0.06 -0.04 2.99 2.97 1d6tA5 LYS 10 HE3 0.01 0.03 0.06 -0.04 2.99 3.05 1d6tA5 LYS 11 H 0.06 0.07 -0.07 -0.55 8.42 7.92 1d6tA5 LYS 11 HA 0.04 0.22 0.90 -0.75 4.32 4.74 1d6tA5 LYS 11 HB2 0.02 0.01 0.04 -0.04 1.87 1.91 1d6tA5 LYS 11 HB3 0.03 -0.22 -0.04 -0.04 1.79 1.53 1d6tA5 LYS 11 HG2 0.02 0.13 -0.11 -0.04 1.46 1.46 1d6tA5 LYS 11 HG3 0.01 0.04 -0.02 -0.04 1.46 1.45 1d6tA5 LYS 11 HD2 0.01 0.06 0.04 -0.04 1.69 1.75 1d6tA5 LYS 11 HD3 0.02 -0.21 0.11 -0.04 1.68 1.56 1d6tA5 LYS 11 HE2 0.02 -0.09 0.16 -0.04 2.99 3.03 1d6tA5 LYS 11 HE3 0.01 0.15 0.09 -0.04 2.99 3.21 1d6tA5 ASN 12 H 0.04 0.22 0.12 -0.55 8.53 8.36 1d6tA5 ASN 12 HA 0.08 0.17 0.36 -0.75 4.76 4.62 1d6tA5 ASN 12 HB2 0.01 -0.01 0.19 -0.04 2.88 3.03 1d6tA5 ASN 12 HB3 0.01 0.04 -0.02 -0.04 2.79 2.78 1d6tA5 ASN 12 HD21 -0.09 0.05 -0.01 -0.04 7.03 6.94 1d6tA5 ASN 12 HD22 -0.06 -0.02 -0.03 -0.04 7.74 7.59 1d6tA5 ALA 13 H 0.04 0.15 0.01 -0.55 8.40 8.05 1d6tA5 ALA 13 HA 0.04 0.10 0.35 -0.75 4.34 4.08 1d6tA5 ALA 13 HB3 0.02 0.04 0.05 -0.04 1.41 1.47 1d6tA5 ASP 14 H 0.05 0.03 -0.38 -0.55 8.40 7.55 1d6tA5 ASP 14 HA 0.01 0.05 0.26 -0.75 4.63 4.20 1d6tA5 ASP 14 HB2 0.03 0.17 0.00 -0.04 2.71 2.87 1d6tA5 ASP 14 HB3 -0.04 0.02 -0.02 -0.04 2.70 2.62 1d6tA5 PHE 15 H 0.20 0.40 -0.61 -0.55 8.34 7.77 1d6tA5 PHE 15 HA 0.06 0.03 0.60 -0.75 4.62 4.55 1d6tA5 PHE 15 HB2 -0.00 0.13 0.21 -0.04 3.15 3.44 1d6tA5 PHE 15 HB3 -0.01 -0.03 -0.01 -0.04 3.06 2.97 1d6tA5 PHE 15 HD2 0.08 0.02 -0.07 -0.04 7.28 7.27 1d6tA5 PHE 15 HE2 0.03 0.10 -0.07 -0.04 7.38 7.40 1d6tA5 PHE 15 HZ 0.01 -0.06 -0.37 -0.04 7.32 6.86 1d6tA5 GLN 16 H 0.15 0.61 0.19 -0.55 8.47 8.87 1d6tA5 GLN 16 HA 0.11 0.01 0.39 -0.75 4.36 4.12 1d6tA5 GLN 16 HB2 0.01 -0.00 0.03 -0.04 2.15 2.15 1d6tA5 GLN 16 HB3 0.03 -0.05 -0.03 -0.04 2.02 1.93 1d6tA5 GLN 16 HG2 0.03 -0.12 -0.04 -0.04 2.40 2.23 1d6tA5 GLN 16 HG3 0.06 0.21 -0.00 -0.04 2.39 2.61 1d6tA5 GLN 16 HE21 0.05 0.02 -0.15 -0.04 6.97 6.84 1d6tA5 GLN 16 HE22 0.05 0.01 -0.27 -0.04 7.69 7.43 1d6tA5 ARG 17 H 0.09 0.86 -0.22 -0.55 8.46 8.64 1d6tA5 ARG 17 HA 0.07 0.01 0.37 -0.75 4.34 4.03 1d6tA5 ARG 17 HB2 0.04 0.05 0.02 -0.04 1.90 1.97 1d6tA5 ARG 17 HB3 0.04 0.07 -0.02 -0.04 1.80 1.85 1d6tA5 ARG 17 HG2 0.03 0.05 -0.02 -0.04 1.67 1.69 1d6tA5 ARG 17 HG3 0.04 -0.03 -0.01 -0.04 1.67 1.63 1d6tA5 ARG 17 HD2 0.03 0.04 -0.57 -0.04 3.22 2.68 1d6tA5 ARG 17 HD3 0.02 -0.05 -0.17 -0.04 3.22 2.98 1d6tA5 ILE 18 H 0.11 0.22 -0.40 -0.55 8.25 7.64 1d6tA5 ILE 18 HA 0.08 0.50 0.47 -0.75 4.18 4.48 1d6tA5 ILE 18 HB 0.09 -0.04 0.08 -0.04 1.89 1.97 1d6tA5 ILE 18 HG12 0.00 0.16 0.18 -0.04 1.49 1.80 1d6tA5 ILE 18 HG13 -0.08 -0.11 -0.15 -0.04 1.21 0.84 1d6tA5 ILE 18 HG23 0.10 0.01 -0.45 -0.04 0.93 0.54 1d6tA5 ILE 18 HD13 0.00 -0.06 -0.29 -0.04 0.88 0.49 1d6tA5 TYR 19 H 0.33 0.31 -0.02 -0.55 8.29 8.37 1d6tA5 TYR 19 HA 0.23 -0.06 0.28 -0.75 4.56 4.26 1d6tA5 TYR 19 HB2 0.02 0.07 0.08 -0.04 3.06 3.18 1d6tA5 TYR 19 HB3 0.03 0.00 -0.04 -0.04 2.98 2.93 1d6tA5 TYR 19 HD2 0.01 0.17 0.01 -0.04 7.15 7.29 1d6tA5 TYR 19 HE2 -0.12 -0.03 -0.07 -0.04 6.85 6.59 1d6tA5 LYS 20 H 0.17 0.16 -1.13 -0.55 8.42 7.07 1d6tA5 LYS 20 HA 0.11 -0.03 0.46 -0.75 4.32 4.10 1d6tA5 LYS 20 HB2 0.09 0.02 0.06 -0.04 1.87 1.99 1d6tA5 LYS 20 HB3 0.08 0.19 0.23 -0.04 1.79 2.26 1d6tA5 LYS 20 HG2 0.05 -0.04 -0.03 -0.04 1.46 1.40 1d6tA5 LYS 20 HG3 0.06 0.03 -0.14 -0.04 1.46 1.37 1d6tA5 LYS 20 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 1d6tA5 LYS 20 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.64 1d6tA5 LYS 20 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 1d6tA5 LYS 20 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1d6tA5 LYS 21 H 0.09 0.51 0.18 -0.55 8.42 8.65 1d6tA5 LYS 21 HA 0.06 -0.10 0.36 -0.75 4.32 3.89 1d6tA5 LYS 21 HB2 0.08 0.26 0.11 -0.04 1.87 2.27 1d6tA5 LYS 21 HB3 0.08 -0.02 -0.12 -0.04 1.79 1.70 1d6tA5 LYS 21 HG2 0.05 -0.05 0.02 -0.04 1.46 1.43 1d6tA5 LYS 21 HG3 0.05 -0.07 -0.34 -0.04 1.46 1.07 1d6tA5 LYS 21 HD2 0.06 0.09 -0.02 -0.04 1.69 1.77 1d6tA5 LYS 21 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 1d6tA5 LYS 21 HE2 0.04 -0.05 -0.07 -0.04 2.99 2.86 1d6tA5 LYS 21 HE3 0.05 -0.09 -0.16 -0.04 2.99 2.75 1d6tA5 GLY 22 H 0.12 0.53 -0.41 -0.55 8.43 8.12 1d6tA5 GLY 22 HA2 0.11 -0.15 0.28 -0.51 4.01 3.74 1d6tA5 GLY 22 HA3 0.08 0.09 0.47 -0.51 4.01 4.14 1d6tA5 HIS 23 H 0.04 -0.01 0.02 -0.55 8.41 7.91 1d6tA5 HIS 23 HA -0.05 0.07 0.37 -0.75 4.63 4.26 1d6tA5 HIS 23 HB2 -0.00 0.30 0.12 -0.04 3.26 3.64 1d6tA5 HIS 23 HB3 0.00 0.11 -0.18 -0.04 3.20 3.08 1d6tA5 HIS 23 HD2 0.01 -0.04 -0.06 -0.04 6.97 6.82 1d6tA5 HIS 23 HE1 0.01 0.10 -0.04 -0.04 7.75 7.78 1d6tA5 SER 24 H -0.14 0.12 0.18 -0.55 8.46 8.08 1d6tA5 SER 24 HA -0.25 0.36 1.19 -0.75 4.49 5.03 1d6tA5 SER 24 HB2 -0.96 -0.04 -0.09 -0.04 3.95 2.82 1d6tA5 SER 24 HB3 -1.84 -0.10 0.00 -0.04 3.93 1.95 1d6tA5 VAL 25 H -0.13 0.46 0.37 -0.55 8.24 8.40 1d6tA5 VAL 25 HA -0.02 0.13 0.85 -0.75 4.13 4.34 1d6tA5 VAL 25 HB 0.07 0.01 -0.03 -0.04 2.12 2.13 1d6tA5 VAL 25 HG13 0.08 0.04 -0.33 -0.04 0.97 0.71 1d6tA5 VAL 25 HG23 0.06 -0.03 0.04 -0.04 0.95 0.97 1d6tA5 ALA 26 H -0.00 0.25 0.17 -0.55 8.40 8.28 1d6tA5 ALA 26 HA 0.02 0.22 1.26 -0.75 4.34 5.08 1d6tA5 ALA 26 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 1d6tA5 ASN 27 H -0.01 0.69 0.34 -0.55 8.53 9.01 1d6tA5 ASN 27 HA -0.36 0.29 0.82 -0.75 4.76 4.76 1d6tA5 ASN 27 HB2 -1.46 0.05 0.22 -0.04 2.88 1.65 1d6tA5 ASN 27 HB3 -0.28 0.04 0.07 -0.04 2.79 2.58 1d6tA5 ASN 27 HD21 -0.09 -0.03 0.18 -0.04 7.03 7.05 1d6tA5 ASN 27 HD22 -0.23 0.17 0.23 -0.04 7.74 7.87 1d6tA5 ARG 28 H -0.36 0.13 0.16 -0.55 8.46 7.84 1d6tA5 ARG 28 HA -0.08 0.13 0.37 -0.75 4.34 4.01 1d6tA5 ARG 28 HB2 -0.09 -0.03 0.19 -0.04 1.90 1.93 1d6tA5 ARG 28 HB3 -0.02 -0.04 0.06 -0.04 1.80 1.76 1d6tA5 ARG 28 HG2 -0.04 0.05 0.08 -0.04 1.67 1.71 1d6tA5 ARG 28 HG3 -0.03 0.03 0.03 -0.04 1.67 1.66 1d6tA5 ARG 28 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 1d6tA5 ARG 28 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 1d6tA5 GLN 29 H 0.04 0.00 -0.05 -0.55 8.47 7.92 1d6tA5 GLN 29 HA 0.03 0.28 0.67 -0.75 4.36 4.58 1d6tA5 GLN 29 HB2 0.08 -0.16 0.13 -0.04 2.15 2.16 1d6tA5 GLN 29 HB3 0.03 0.11 -0.02 -0.04 2.02 2.10 1d6tA5 GLN 29 HG2 0.04 0.04 -0.13 -0.04 2.40 2.31 1d6tA5 GLN 29 HG3 0.02 0.04 -0.39 -0.04 2.39 2.02 1d6tA5 GLN 29 HE21 -0.00 0.10 -0.10 -0.04 6.97 6.92 1d6tA5 GLN 29 HE22 0.02 0.05 -0.06 -0.04 7.69 7.65 1d6tA5 PHE 30 H 0.11 0.16 -0.08 -0.55 8.34 7.97 1d6tA5 PHE 30 HA 0.01 0.17 1.04 -0.75 4.62 5.09 1d6tA5 PHE 30 HB2 -0.03 -0.15 -0.01 -0.04 3.15 2.92 1d6tA5 PHE 30 HB3 -0.02 0.01 -0.05 -0.04 3.06 2.96 1d6tA5 PHE 30 HD2 0.02 -0.04 -0.09 -0.04 7.28 7.12 1d6tA5 PHE 30 HE2 0.05 -0.04 -0.03 -0.04 7.38 7.32 1d6tA5 PHE 30 HZ 0.05 0.15 -0.03 -0.04 7.32 7.44 1d6tA5 VAL 31 H -0.18 0.70 0.37 -0.55 8.24 8.57 1d6tA5 VAL 31 HA 0.04 0.40 1.03 -0.75 4.13 4.84 1d6tA5 VAL 31 HB -0.02 0.07 -0.13 -0.04 2.12 2.00 1d6tA5 VAL 31 HG13 -0.01 0.03 -0.38 -0.04 0.97 0.57 1d6tA5 VAL 31 HG23 0.16 -0.02 -0.26 -0.04 0.95 0.79 1d6tA5 VAL 32 H -0.00 0.59 0.32 -0.55 8.24 8.60 1d6tA5 VAL 32 HA 0.15 0.28 1.13 -0.75 4.13 4.94 1d6tA5 VAL 32 HB 0.10 0.03 -0.04 -0.04 2.12 2.18 1d6tA5 VAL 32 HG13 0.21 -0.06 -0.24 -0.04 0.97 0.84 1d6tA5 VAL 32 HG23 0.06 0.05 0.06 -0.04 0.95 1.07 1d6tA5 TYR 33 H 0.20 0.92 0.43 -0.55 8.29 9.29 1d6tA5 TYR 33 HA -0.08 0.14 0.90 -0.75 4.56 4.76 1d6tA5 TYR 33 HB2 -0.09 -0.02 0.14 -0.04 3.06 3.05 1d6tA5 TYR 33 HB3 -0.16 0.06 -0.13 -0.04 2.98 2.71 1d6tA5 TYR 33 HD2 -0.21 0.04 -0.23 -0.04 7.15 6.70 1d6tA5 TYR 33 HE2 -0.22 0.02 -0.11 -0.04 6.85 6.50 1d6tA5 THR 34 H -0.10 0.41 0.10 -0.55 8.28 8.14 1d6tA5 THR 34 HA -0.04 0.27 0.66 -0.75 4.39 4.53 1d6tA5 THR 34 HB -0.14 -0.01 0.10 -0.04 4.32 4.22 1d6tA5 THR 34 HG23 -0.06 -0.03 -0.26 -0.04 1.22 0.83 1d6tA5 CYS 35 H -0.06 0.12 0.03 -0.55 8.50 8.05 1d6tA5 CYS 35 HA 0.01 -0.11 0.36 -0.75 4.58 4.09 1d6tA5 CYS 35 HB2 0.03 0.14 -0.45 -0.04 2.97 2.65 1d6tA5 CYS 35 HB3 0.09 0.04 0.03 -0.04 2.97 3.09 1d6tA5 ASN 36 H 0.01 -0.06 0.08 -0.55 8.53 8.02 1d6tA5 ASN 36 HA 0.03 0.27 0.64 -0.75 4.76 4.94 1d6tA5 ASN 36 HB2 0.00 0.02 -0.04 -0.04 2.88 2.82 1d6tA5 ASN 36 HB3 -0.01 -0.01 -0.04 -0.04 2.79 2.70 1d6tA5 ASN 36 HD21 -0.01 -0.20 -0.02 -0.04 7.03 6.76 1d6tA5 ASN 36 HD22 -0.00 0.04 -0.16 -0.04 7.74 7.57 1d6tA5 ASN 37 H 0.01 -0.04 -0.04 -0.55 8.53 7.92 1d6tA5 ASN 37 HA 0.02 0.13 0.30 -0.75 4.76 4.47 1d6tA5 ASN 37 HB2 0.02 0.29 0.36 -0.04 2.88 3.51 1d6tA5 ASN 37 HB3 0.01 -0.16 -0.24 -0.04 2.79 2.36 1d6tA5 ASN 37 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.90 1d6tA5 ASN 37 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 1d6tA5 LYS 38 H 0.00 0.18 -0.10 -0.55 8.42 7.95 1d6tA5 LYS 38 HA 0.00 0.10 0.56 -0.75 4.32 4.23 1d6tA5 LYS 38 HB2 0.01 0.14 -0.17 -0.04 1.87 1.80 1d6tA5 LYS 38 HB3 0.00 -0.01 0.09 -0.04 1.79 1.83 1d6tA5 LYS 38 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 1d6tA5 LYS 38 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 1d6tA5 LYS 38 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1d6tA5 LYS 38 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1d6tA5 LYS 38 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1d6tA5 LYS 38 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1d6tA5 GLU 39 H -0.01 0.12 -0.10 -0.55 8.60 8.06 1d6tA5 GLU 39 HA -0.03 0.09 0.44 -0.75 4.29 4.05 1d6tA5 GLU 39 HB2 -0.01 0.23 -0.18 -0.04 2.09 2.09 1d6tA5 GLU 39 HB3 -0.02 -0.08 -0.02 -0.04 1.99 1.83 1d6tA5 GLU 39 HG2 -0.05 0.00 -0.15 -0.04 2.34 2.09 1d6tA5 GLU 39 HG3 -0.03 0.07 0.08 -0.04 2.34 2.42 1d6tA5 ILE 40 H -0.05 0.35 0.16 -0.55 8.25 8.16 1d6tA5 ILE 40 HA -0.10 0.14 0.68 -0.75 4.18 4.15 1d6tA5 ILE 40 HB -0.02 0.01 -0.25 -0.04 1.89 1.58 1d6tA5 ILE 40 HG12 0.01 -0.04 -0.28 -0.04 1.49 1.14 1d6tA5 ILE 40 HG13 -0.07 -0.20 -0.07 -0.04 1.21 0.83 1d6tA5 ILE 40 HG23 -0.01 0.04 -0.13 -0.04 0.93 0.80 1d6tA5 ILE 40 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.70 1d6tA5 ASP 41 H -0.30 0.15 -0.00 -0.55 8.40 7.70 1d6tA5 ASP 41 HA -0.42 0.25 0.85 -0.75 4.63 4.56 1d6tA5 ASP 41 HB2 -1.47 0.06 0.23 -0.04 2.71 1.48 1d6tA5 ASP 41 HB3 -0.50 0.03 -0.01 -0.04 2.70 2.19 1d6tA5 HIS 42 H 0.00 0.06 -0.15 -0.55 8.41 7.77 1d6tA5 HIS 42 HA 0.01 -0.01 0.34 -0.75 4.63 4.20 1d6tA5 HIS 42 HB2 0.02 0.19 0.38 -0.04 3.26 3.81 1d6tA5 HIS 42 HB3 0.15 0.05 0.08 -0.04 3.20 3.44 1d6tA5 HIS 42 HD2 0.16 0.02 -0.01 -0.04 6.97 7.10 1d6tA5 HIS 42 HE1 -0.05 -0.02 -0.06 -0.04 7.75 7.58 1d6tA5 PHE 43 H -0.37 0.21 -0.64 -0.55 8.34 6.98 1d6tA5 PHE 43 HA 0.07 -0.11 0.27 -0.75 4.62 4.09 1d6tA5 PHE 43 HB2 0.20 0.01 0.06 -0.04 3.15 3.38 1d6tA5 PHE 43 HB3 0.17 0.34 -0.58 -0.04 3.06 2.95 1d6tA5 PHE 43 HD2 0.27 0.09 -0.28 -0.04 7.28 7.32 1d6tA5 PHE 43 HE2 0.21 -0.04 -0.13 -0.04 7.38 7.38 1d6tA5 PHE 43 HZ 0.04 -0.13 -0.07 -0.04 7.32 7.12 1d6tA5 ARG 44 H 0.36 0.23 0.15 -0.55 8.46 8.64 1d6tA5 ARG 44 HA 0.04 0.37 0.87 -0.75 4.34 4.86 1d6tA5 ARG 44 HB2 0.03 -0.27 0.14 -0.04 1.90 1.76 1d6tA5 ARG 44 HB3 -0.03 -0.10 0.25 -0.04 1.80 1.88 1d6tA5 ARG 44 HG2 -0.06 -0.07 0.05 -0.04 1.67 1.55 1d6tA5 ARG 44 HG3 -0.04 0.28 0.19 -0.04 1.67 2.05 1d6tA5 ARG 44 HD2 -0.15 -0.07 -0.29 -0.04 3.22 2.67 1d6tA5 ARG 44 HD3 -0.02 -0.12 -0.22 -0.04 3.22 2.82 1d6tA5 LEU 45 H -0.01 0.11 0.18 -0.55 8.37 8.10 1d6tA5 LEU 45 HA -0.17 0.02 0.56 -0.75 4.35 4.01 1d6tA5 LEU 45 HB2 0.06 0.08 -0.37 -0.04 1.64 1.37 1d6tA5 LEU 45 HB3 -0.15 0.00 -0.01 -0.04 1.64 1.44 1d6tA5 LEU 45 HG -0.74 0.19 0.25 -0.04 1.64 1.29 1d6tA5 LEU 45 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.78 1d6tA5 LEU 45 HD23 -1.33 -0.04 -0.04 -0.04 0.89 -0.56 1d6tA5 GLY 46 H -0.13 0.20 0.34 -0.55 8.43 8.29 1d6tA5 GLY 46 HA2 -0.11 0.18 0.76 -0.51 4.01 4.33 1d6tA5 GLY 46 HA3 -0.31 -0.03 0.42 -0.51 4.01 3.57 1d6tA5 ILE 47 H 0.08 -0.14 0.17 -0.55 8.25 7.82 1d6tA5 ILE 47 HA 0.08 0.16 0.54 -0.75 4.18 4.20 1d6tA5 ILE 47 HB 0.05 0.27 0.32 -0.04 1.89 2.48 1d6tA5 ILE 47 HG12 -0.07 0.00 -0.12 -0.04 1.49 1.26 1d6tA5 ILE 47 HG13 -0.09 -0.25 -0.36 -0.04 1.21 0.46 1d6tA5 ILE 47 HG23 0.05 -0.01 -0.02 -0.04 0.93 0.90 1d6tA5 ILE 47 HD13 -0.05 0.10 -0.33 -0.04 0.88 0.55 1d6tA5 SER 48 H 0.06 0.45 0.34 -0.55 8.46 8.76 1d6tA5 SER 48 HA -0.01 0.26 0.83 -0.75 4.49 4.82 1d6tA5 SER 48 HB2 0.10 -0.06 -0.10 -0.04 3.95 3.84 1d6tA5 SER 48 HB3 -0.03 -0.03 -0.02 -0.04 3.93 3.82 1d6tA5 VAL 49 H -0.05 0.36 0.20 -0.55 8.24 8.20 1d6tA5 VAL 49 HA -0.05 -0.05 0.65 -0.75 4.13 3.92 1d6tA5 VAL 49 HB -0.02 0.03 -0.10 -0.04 2.12 1.98 1d6tA5 VAL 49 HG13 -0.02 -0.03 -0.07 -0.04 0.97 0.81 1d6tA5 VAL 49 HG23 -0.02 0.06 -0.06 -0.04 0.95 0.89 1d6tA5 SER 50 H -0.03 0.14 0.18 -0.55 8.46 8.21 1d6tA5 SER 50 HA -0.04 0.21 0.79 -0.75 4.49 4.71 1d6tA5 SER 50 HB2 -0.02 0.17 0.11 -0.04 3.95 4.16 1d6tA5 SER 50 HB3 -0.02 0.03 0.14 -0.04 3.93 4.03 1d6tA5 LYS 51 H -0.03 0.22 0.19 -0.55 8.42 8.25 1d6tA5 LYS 51 HA -0.02 0.18 0.68 -0.75 4.32 4.41 1d6tA5 LYS 51 HB2 -0.02 0.01 0.10 -0.04 1.87 1.92 1d6tA5 LYS 51 HB3 -0.02 0.06 0.12 -0.04 1.79 1.91 1d6tA5 LYS 51 HG2 -0.02 0.02 0.00 -0.04 1.46 1.42 1d6tA5 LYS 51 HG3 -0.03 -0.01 -0.18 -0.04 1.46 1.20 1d6tA5 LYS 51 HD2 -0.03 0.00 0.03 -0.04 1.69 1.65 1d6tA5 LYS 51 HD3 -0.03 0.02 0.00 -0.04 1.68 1.63 1d6tA5 LYS 51 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 1d6tA5 LYS 51 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.91 1d6tA5 LYS 52 H -0.01 -0.02 -0.12 -0.55 8.42 7.71 1d6tA5 LYS 52 HA -0.01 0.20 0.58 -0.75 4.32 4.34 1d6tA5 LYS 52 HB2 -0.01 -0.08 0.10 -0.04 1.87 1.84 1d6tA5 LYS 52 HB3 -0.00 0.06 -0.02 -0.04 1.79 1.78 1d6tA5 LYS 52 HG2 -0.00 0.05 0.05 -0.04 1.46 1.51 1d6tA5 LYS 52 HG3 -0.01 0.00 -0.03 -0.04 1.46 1.39 1d6tA5 LYS 52 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1d6tA5 LYS 52 HD3 -0.00 0.03 0.00 -0.04 1.68 1.67 1d6tA5 LYS 52 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 1d6tA5 LYS 52 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1d6tA5 LEU 53 H -0.01 0.00 -0.41 -0.55 8.37 7.41 1d6tA5 LEU 53 HA -0.00 0.22 0.42 -0.75 4.35 4.24 1d6tA5 LEU 53 HB2 -0.01 0.14 0.06 -0.04 1.64 1.79 1d6tA5 LEU 53 HB3 0.00 -0.05 -0.04 -0.04 1.64 1.51 1d6tA5 LEU 53 HG -0.01 -0.02 0.03 -0.04 1.64 1.60 1d6tA5 LEU 53 HD13 -0.02 0.03 0.02 -0.04 0.93 0.92 1d6tA5 LEU 53 HD23 0.01 0.05 -0.29 -0.04 0.89 0.61 1d6tA5 GLY 54 H -0.00 0.14 -0.28 -0.55 8.43 7.75 1d6tA5 GLY 54 HA2 -0.00 0.14 0.29 -0.51 4.01 3.93 1d6tA5 GLY 54 HA3 0.00 -0.00 0.48 -0.51 4.01 3.98 1d6tA5 ASN 55 H 0.00 0.09 0.11 -0.55 8.53 8.18 1d6tA5 ASN 55 HA -0.00 0.33 0.83 -0.75 4.76 5.16 1d6tA5 ASN 55 HB2 0.00 -0.36 0.20 -0.04 2.88 2.68 1d6tA5 ASN 55 HB3 0.00 0.13 0.18 -0.04 2.79 3.06 1d6tA5 ASN 55 HD21 0.00 0.09 0.01 -0.04 7.03 7.09 1d6tA5 ASN 55 HD22 0.00 0.08 -0.05 -0.04 7.74 7.73 1d6tA5 ALA 56 H 0.00 0.20 0.22 -0.55 8.40 8.28 1d6tA5 ALA 56 HA 0.00 0.19 0.75 -0.75 4.34 4.53 1d6tA5 ALA 56 HB3 -0.00 0.06 0.07 -0.04 1.41 1.50 1d6tA5 VAL 57 H 0.01 0.09 0.08 -0.55 8.24 7.86 1d6tA5 VAL 57 HA 0.01 0.14 0.42 -0.75 4.13 3.95 1d6tA5 VAL 57 HB 0.01 0.01 0.14 -0.04 2.12 2.24 1d6tA5 VAL 57 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 1d6tA5 VAL 57 HG23 0.01 0.03 0.06 -0.04 0.95 1.01 1d6tA5 LEU 58 H 0.01 0.05 -0.62 -0.55 8.37 7.27 1d6tA5 LEU 58 HA 0.02 0.17 0.62 -0.75 4.35 4.41 1d6tA5 LEU 58 HB2 0.02 0.04 0.01 -0.04 1.64 1.67 1d6tA5 LEU 58 HB3 0.01 0.14 0.04 -0.04 1.64 1.79 1d6tA5 LEU 58 HG 0.01 -0.14 -0.13 -0.04 1.64 1.34 1d6tA5 LEU 58 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 1d6tA5 LEU 58 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 1d6tA5 ARG 59 H 0.01 0.16 -0.20 -0.55 8.46 7.88 1d6tA5 ARG 59 HA 0.02 0.05 0.46 -0.75 4.34 4.11 1d6tA5 ARG 59 HB2 0.00 0.01 0.09 -0.04 1.90 1.96 1d6tA5 ARG 59 HB3 0.00 0.08 0.14 -0.04 1.80 1.99 1d6tA5 ARG 59 HG2 0.00 -0.08 0.09 -0.04 1.67 1.64 1d6tA5 ARG 59 HG3 0.01 0.27 -0.19 -0.04 1.67 1.72 1d6tA5 ARG 59 HD2 0.00 0.01 -0.15 -0.04 3.22 3.05 1d6tA5 ARG 59 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.08 1d6tA5 ASN 60 H 0.02 0.12 -0.76 -0.55 8.53 7.37 1d6tA5 ASN 60 HA 0.02 0.18 0.64 -0.75 4.76 4.85 1d6tA5 ASN 60 HB2 0.01 0.07 0.08 -0.04 2.88 3.01 1d6tA5 ASN 60 HB3 0.02 0.02 -0.09 -0.04 2.79 2.70 1d6tA5 ASN 60 HD21 0.01 0.02 -0.05 -0.04 7.03 6.96 1d6tA5 ASN 60 HD22 0.01 -0.03 -0.13 -0.04 7.74 7.54 1d6tA5 LYS 61 H 0.03 0.24 -0.23 -0.55 8.42 7.91 1d6tA5 LYS 61 HA 0.04 0.10 0.67 -0.75 4.32 4.37 1d6tA5 LYS 61 HB2 0.03 0.20 0.16 -0.04 1.87 2.21 1d6tA5 LYS 61 HB3 0.04 0.05 -0.02 -0.04 1.79 1.82 1d6tA5 LYS 61 HG2 0.03 -0.23 0.05 -0.04 1.46 1.26 1d6tA5 LYS 61 HG3 0.03 -0.01 0.13 -0.04 1.46 1.56 1d6tA5 LYS 61 HD2 0.02 0.11 0.04 -0.04 1.69 1.82 1d6tA5 LYS 61 HD3 0.02 0.01 0.06 -0.04 1.68 1.73 1d6tA5 LYS 61 HE2 0.01 -0.04 0.05 -0.04 2.99 2.97 1d6tA5 LYS 61 HE3 0.02 -0.01 0.04 -0.04 2.99 2.99 1d6tA5 ILE 62 H 0.06 0.47 -0.07 -0.55 8.25 8.16 1d6tA5 ILE 62 HA 0.18 0.02 0.38 -0.75 4.18 4.00 1d6tA5 ILE 62 HB 0.06 0.04 0.10 -0.04 1.89 2.05 1d6tA5 ILE 62 HG12 0.20 -0.07 -0.02 -0.04 1.49 1.56 1d6tA5 ILE 62 HG13 0.09 0.03 -0.02 -0.04 1.21 1.27 1d6tA5 ILE 62 HG23 0.08 0.00 -0.14 -0.04 0.93 0.83 1d6tA5 ILE 62 HD13 0.03 0.03 -0.14 -0.04 0.88 0.76 1d6tA5 LYS 63 H 0.06 0.15 -0.54 -0.55 8.42 7.55 1d6tA5 LYS 63 HA 0.09 0.12 0.55 -0.75 4.32 4.32 1d6tA5 LYS 63 HB2 0.04 0.03 0.00 -0.04 1.87 1.90 1d6tA5 LYS 63 HB3 0.04 0.14 0.04 -0.04 1.79 1.97 1d6tA5 LYS 63 HG2 0.02 0.03 0.04 -0.04 1.46 1.51 1d6tA5 LYS 63 HG3 0.04 -0.09 0.04 -0.04 1.46 1.41 1d6tA5 LYS 63 HD2 0.03 -0.02 -0.36 -0.04 1.69 1.30 1d6tA5 LYS 63 HD3 0.04 -0.05 -0.37 -0.04 1.68 1.25 1d6tA5 LYS 63 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.92 1d6tA5 LYS 63 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.89 1d6tA5 ARG 64 H 0.05 0.29 -0.38 -0.55 8.46 7.86 1d6tA5 ARG 64 HA 0.04 0.09 0.35 -0.75 4.34 4.06 1d6tA5 ARG 64 HB2 0.03 0.08 0.18 -0.04 1.90 2.15 1d6tA5 ARG 64 HB3 0.04 -0.10 0.38 -0.04 1.80 2.08 1d6tA5 ARG 64 HG2 0.03 -0.08 -0.11 -0.04 1.67 1.46 1d6tA5 ARG 64 HG3 0.03 -0.01 -0.24 -0.04 1.67 1.41 1d6tA5 ARG 64 HD2 0.02 0.03 -0.00 -0.04 3.22 3.23 1d6tA5 ARG 64 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.16 1d6tA5 ALA 65 H 0.05 0.53 -0.05 -0.55 8.40 8.39 1d6tA5 ALA 65 HA 0.03 0.05 0.37 -0.75 4.34 4.04 1d6tA5 ALA 65 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 1d6tA5 ILE 66 H 0.11 0.16 -0.94 -0.55 8.25 7.04 1d6tA5 ILE 66 HA 0.18 -0.03 0.37 -0.75 4.18 3.95 1d6tA5 ILE 66 HB 0.14 0.07 0.22 -0.04 1.89 2.28 1d6tA5 ILE 66 HG12 0.41 -0.13 0.05 -0.04 1.49 1.78 1d6tA5 ILE 66 HG13 0.42 0.00 0.08 -0.04 1.21 1.67 1d6tA5 ILE 66 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.83 1d6tA5 ILE 66 HD13 0.20 -0.05 -0.07 -0.04 0.88 0.92 1d6tA5 ARG 67 H 0.08 0.62 -0.18 -0.55 8.46 8.43 1d6tA5 ARG 67 HA 0.14 0.05 0.72 -0.75 4.34 4.50 1d6tA5 ARG 67 HB2 0.04 0.10 0.10 -0.04 1.90 2.10 1d6tA5 ARG 67 HB3 0.05 0.02 0.08 -0.04 1.80 1.91 1d6tA5 ARG 67 HG2 0.06 -0.07 0.13 -0.04 1.67 1.75 1d6tA5 ARG 67 HG3 0.02 0.01 0.02 -0.04 1.67 1.68 1d6tA5 ARG 67 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 1d6tA5 ARG 67 HD3 0.02 0.02 -0.01 -0.04 3.22 3.20 1d6tA5 GLU 68 H 0.09 0.39 -0.64 -0.55 8.60 7.89 1d6tA5 GLU 68 HA 0.05 0.17 0.80 -0.75 4.29 4.55 1d6tA5 GLU 68 HB2 0.04 0.05 -0.03 -0.04 2.09 2.10 1d6tA5 GLU 68 HB3 0.03 0.03 0.09 -0.04 1.99 2.10 1d6tA5 GLU 68 HG2 0.02 0.00 0.12 -0.04 2.34 2.44 1d6tA5 GLU 68 HG3 0.02 0.02 0.03 -0.04 2.34 2.38 1d6tA5 ASN 69 H 0.10 0.27 -0.06 -0.55 8.53 8.30 1d6tA5 ASN 69 HA 0.03 0.22 0.89 -0.75 4.76 5.15 1d6tA5 ASN 69 HB2 -0.03 0.00 0.02 -0.04 2.88 2.83 1d6tA5 ASN 69 HB3 -0.06 0.05 0.02 -0.04 2.79 2.76 1d6tA5 ASN 69 HD21 -0.00 0.03 0.04 -0.04 7.03 7.06 1d6tA5 ASN 69 HD22 -0.01 0.04 0.07 -0.04 7.74 7.80 1d6tA5 PHE 70 H 0.21 0.06 -0.13 -0.55 8.34 7.92 1d6tA5 PHE 70 HA 0.00 0.16 0.77 -0.75 4.62 4.80 1d6tA5 PHE 70 HB2 0.02 0.25 0.31 -0.04 3.15 3.69 1d6tA5 PHE 70 HB3 0.02 0.05 -0.05 -0.04 3.06 3.04 1d6tA5 PHE 70 HD2 -0.02 0.14 0.05 -0.04 7.28 7.41 1d6tA5 PHE 70 HE2 0.06 0.01 0.04 -0.04 7.38 7.45 1d6tA5 PHE 70 HZ 0.06 -0.06 -0.00 -0.04 7.32 7.28 1d6tA5 LYS 71 H 0.13 0.16 -0.21 -0.55 8.42 7.95 1d6tA5 LYS 71 HA 0.08 0.12 0.39 -0.75 4.32 4.16 1d6tA5 LYS 71 HB2 0.05 -0.00 0.12 -0.04 1.87 1.99 1d6tA5 LYS 71 HB3 0.07 0.12 0.15 -0.04 1.79 2.09 1d6tA5 LYS 71 HG2 0.05 -0.13 -0.12 -0.04 1.46 1.22 1d6tA5 LYS 71 HG3 0.03 -0.01 -0.28 -0.04 1.46 1.16 1d6tA5 LYS 71 HD2 0.04 -0.00 0.08 -0.04 1.69 1.76 1d6tA5 LYS 71 HD3 0.03 -0.02 0.13 -0.04 1.68 1.78 1d6tA5 LYS 71 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.89 1d6tA5 LYS 71 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1d6tA5 VAL 72 H 0.02 -0.09 -0.97 -0.55 8.24 6.65 1d6tA5 VAL 72 HA -0.04 0.23 0.79 -0.75 4.13 4.35 1d6tA5 VAL 72 HB -0.07 0.05 -0.06 -0.04 2.12 2.00 1d6tA5 VAL 72 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 1d6tA5 VAL 72 HG23 -0.40 0.01 -0.16 -0.04 0.95 0.36 1d6tA5 HIS 73 H -0.01 0.23 -0.11 -0.55 8.41 7.98 1d6tA5 HIS 73 HA -0.27 0.07 0.59 -0.75 4.63 4.26 1d6tA5 HIS 73 HB2 -0.35 0.16 0.21 -0.04 3.26 3.24 1d6tA5 HIS 73 HB3 -0.20 -0.05 0.17 -0.04 3.20 3.08 1d6tA5 HIS 73 HD2 -0.26 -0.07 0.02 -0.04 6.97 6.62 1d6tA5 HIS 73 HE1 -0.21 -0.01 0.01 -0.04 7.75 7.49 1d6tA5 LYS 74 H -0.02 0.12 -0.70 -0.55 8.42 7.27 1d6tA5 LYS 74 HA -0.38 0.02 0.32 -0.75 4.32 3.53 1d6tA5 LYS 74 HB2 -0.04 0.07 0.06 -0.04 1.87 1.93 1d6tA5 LYS 74 HB3 -0.01 -0.00 -0.13 -0.04 1.79 1.61 1d6tA5 LYS 74 HG2 0.01 0.02 -0.38 -0.04 1.46 1.07 1d6tA5 LYS 74 HG3 -0.53 -0.00 -0.05 -0.04 1.46 0.84 1d6tA5 LYS 74 HD2 0.29 -0.05 -0.06 -0.04 1.69 1.83 1d6tA5 LYS 74 HD3 0.09 -0.00 -0.04 -0.04 1.68 1.69 1d6tA5 LYS 74 HE2 0.11 0.02 -0.12 -0.04 2.99 2.96 1d6tA5 LYS 74 HE3 0.16 -0.02 -0.06 -0.04 2.99 3.03 1d6tA5 SER 75 H 0.06 0.12 -0.52 -0.55 8.46 7.58 1d6tA5 SER 75 HA 0.06 0.16 0.60 -0.75 4.49 4.56 1d6tA5 SER 75 HB2 0.05 0.00 0.03 -0.04 3.95 3.99 1d6tA5 SER 75 HB3 -0.04 -0.02 -0.09 -0.04 3.93 3.74 1d6tA5 HIS 76 H 0.27 -0.09 -0.16 -0.55 8.41 7.89 1d6tA5 HIS 76 HA 0.02 -0.03 0.48 -0.75 4.63 4.35 1d6tA5 HIS 76 HB2 0.14 0.02 0.26 -0.04 3.26 3.64 1d6tA5 HIS 76 HB3 0.15 -0.14 0.06 -0.04 3.20 3.23 1d6tA5 HIS 76 HD2 0.06 -0.19 0.04 -0.04 6.97 6.83 1d6tA5 HIS 76 HE1 -0.17 0.03 -0.04 -0.04 7.75 7.53 1d6tA5 ILE 77 H 0.05 0.72 0.00 -0.55 8.25 8.47 1d6tA5 ILE 77 HA 0.09 0.22 0.48 -0.75 4.18 4.21 1d6tA5 ILE 77 HB -0.10 0.06 0.04 -0.04 1.89 1.85 1d6tA5 ILE 77 HG12 -0.18 -0.13 0.02 -0.04 1.49 1.16 1d6tA5 ILE 77 HG13 -0.00 0.11 0.16 -0.04 1.21 1.44 1d6tA5 ILE 77 HG23 0.22 -0.03 0.02 -0.04 0.93 1.11 1d6tA5 ILE 77 HD13 -0.09 -0.01 0.02 -0.04 0.88 0.76 1d6tA5 LEU 78 H 0.10 0.09 0.10 -0.55 8.37 8.12 1d6tA5 LEU 78 HA 0.10 0.21 0.88 -0.75 4.35 4.79 1d6tA5 LEU 78 HB2 0.04 0.01 -0.02 -0.04 1.64 1.62 1d6tA5 LEU 78 HB3 0.03 -0.00 0.07 -0.04 1.64 1.69 1d6tA5 LEU 78 HG -0.01 0.02 -0.11 -0.04 1.64 1.50 1d6tA5 LEU 78 HD13 0.03 -0.13 -0.19 -0.04 0.93 0.60 1d6tA5 LEU 78 HD23 0.04 0.02 -0.09 -0.04 0.89 0.81 1d6tA5 ALA 79 H 0.08 0.04 0.14 -0.55 8.40 8.11 1d6tA5 ALA 79 HA 0.10 -0.15 -0.21 -0.75 4.34 3.33 1d6tA5 ALA 79 HB3 0.05 -0.02 0.08 -0.04 1.41 1.48 1d6tA5 LYS 80 H 0.09 0.08 -0.03 -0.55 8.42 8.02 1d6tA5 LYS 80 HA 0.02 -0.12 0.38 -0.75 4.32 3.85 1d6tA5 LYS 80 HB2 0.04 0.14 -0.61 -0.04 1.87 1.40 1d6tA5 LYS 80 HB3 0.04 0.03 -0.05 -0.04 1.79 1.77 1d6tA5 LYS 80 HG2 0.01 0.09 -0.02 -0.04 1.46 1.50 1d6tA5 LYS 80 HG3 -0.00 -0.17 0.05 -0.04 1.46 1.30 1d6tA5 LYS 80 HD2 0.02 -0.09 0.05 -0.04 1.69 1.63 1d6tA5 LYS 80 HD3 0.02 -0.04 0.16 -0.04 1.68 1.78 1d6tA5 LYS 80 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1d6tA5 LYS 80 HE3 0.02 -0.04 0.02 -0.04 2.99 2.94 1d6tA5 ASP 81 H 0.00 0.05 0.08 -0.55 8.40 7.98 1d6tA5 ASP 81 HA 0.01 -0.05 0.36 -0.75 4.63 4.20 1d6tA5 ASP 81 HB2 -0.02 -0.09 0.10 -0.04 2.71 2.67 1d6tA5 ASP 81 HB3 -0.02 -0.00 -0.12 -0.04 2.70 2.52 1d6tA5 ILE 82 H 0.05 0.03 0.21 -0.55 8.25 8.00 1d6tA5 ILE 82 HA 0.06 0.33 0.97 -0.75 4.18 4.78 1d6tA5 ILE 82 HB 0.18 0.25 0.02 -0.04 1.89 2.30 1d6tA5 ILE 82 HG12 0.14 0.05 0.04 -0.04 1.49 1.68 1d6tA5 ILE 82 HG13 0.26 0.03 0.02 -0.04 1.21 1.47 1d6tA5 ILE 82 HG23 0.32 -0.10 0.00 -0.04 0.93 1.12 1d6tA5 ILE 82 HD13 0.33 -0.01 -0.13 -0.04 0.88 1.03 1d6tA5 ILE 83 H 0.10 0.32 0.18 -0.55 8.25 8.30 1d6tA5 ILE 83 HA 0.01 -0.19 0.78 -0.75 4.18 4.02 1d6tA5 ILE 83 HB 0.02 0.09 0.07 -0.04 1.89 2.04 1d6tA5 ILE 83 HG12 -0.28 -0.14 0.29 -0.04 1.49 1.32 1d6tA5 ILE 83 HG13 -0.18 0.02 -0.70 -0.04 1.21 0.31 1d6tA5 ILE 83 HG23 0.24 -0.05 -0.12 -0.04 0.93 0.95 1d6tA5 ILE 83 HD13 -1.22 0.02 -0.04 -0.04 0.88 -0.41 1d6tA5 VAL 84 H 0.11 0.12 0.24 -0.55 8.24 8.16 1d6tA5 VAL 84 HA 0.17 0.34 1.18 -0.75 4.13 5.06 1d6tA5 VAL 84 HB 0.52 0.04 0.09 -0.04 2.12 2.72 1d6tA5 VAL 84 HG13 0.35 -0.00 -0.02 -0.04 0.97 1.26 1d6tA5 VAL 84 HG23 0.30 -0.00 0.09 -0.04 0.95 1.30 1d6tA5 ILE 85 H -0.02 1.15 0.52 -0.55 8.25 9.34 1d6tA5 ILE 85 HA -0.10 0.23 0.91 -0.75 4.18 4.47 1d6tA5 ILE 85 HB 0.03 0.01 -0.17 -0.04 1.89 1.71 1d6tA5 ILE 85 HG12 0.25 0.09 -0.17 -0.04 1.49 1.62 1d6tA5 ILE 85 HG13 0.13 0.04 -0.19 -0.04 1.21 1.15 1d6tA5 ILE 85 HG23 0.01 -0.04 -0.17 -0.04 0.93 0.69 1d6tA5 ILE 85 HD13 0.17 -0.11 -1.01 -0.04 0.88 -0.12 1d6tA5 ALA 86 H -0.17 0.21 0.03 -0.55 8.40 7.93 1d6tA5 ALA 86 HA -0.53 0.13 0.89 -0.75 4.34 4.08 1d6tA5 ALA 86 HB3 -0.12 -0.02 0.09 -0.04 1.41 1.32 1d6tA5 ARG 87 H -0.14 0.35 0.09 -0.55 8.46 8.21 1d6tA5 ARG 87 HA -0.02 0.06 0.18 -0.75 4.34 3.80 1d6tA5 ARG 87 HB2 0.00 0.03 0.11 -0.04 1.90 2.00 1d6tA5 ARG 87 HB3 0.00 0.06 -0.02 -0.04 1.80 1.80 1d6tA5 ARG 87 HG2 -0.01 -0.13 -0.59 -0.04 1.67 0.90 1d6tA5 ARG 87 HG3 0.01 0.10 -0.24 -0.04 1.67 1.50 1d6tA5 ARG 87 HD2 0.01 -0.03 -0.13 -0.04 3.22 3.03 1d6tA5 ARG 87 HD3 0.01 0.04 -0.18 -0.04 3.22 3.05 1d6tA5 GLN 88 H -0.01 -0.06 -0.08 -0.55 8.47 7.78 1d6tA5 GLN 88 HA -0.01 -0.01 0.28 -0.75 4.36 3.87 1d6tA5 GLN 88 HB2 -0.00 0.09 0.34 -0.04 2.15 2.53 1d6tA5 GLN 88 HB3 0.00 0.00 -0.35 -0.04 2.02 1.63 1d6tA5 GLN 88 HG2 0.00 0.03 -0.10 -0.04 2.40 2.30 1d6tA5 GLN 88 HG3 0.00 0.02 -0.42 -0.04 2.39 1.95 1d6tA5 GLN 88 HE21 -0.00 0.67 -0.28 -0.04 6.97 7.32 1d6tA5 GLN 88 HE22 0.00 -0.02 -0.13 -0.04 7.69 7.50 1d6tA5 PRO 89 HA 0.01 0.21 0.53 -0.51 4.44 4.68 1d6tA5 PRO 89 HB2 0.01 0.05 0.11 -0.04 2.28 2.41 1d6tA5 PRO 89 HB3 0.01 0.10 0.11 -0.04 2.02 2.20 1d6tA5 PRO 89 HG2 0.01 0.09 0.05 -0.04 2.03 2.14 1d6tA5 PRO 89 HG3 0.01 0.12 0.04 -0.04 2.03 2.17 1d6tA5 PRO 89 HD2 0.01 -0.12 0.16 -0.04 3.68 3.69 1d6tA5 PRO 89 HD3 0.01 0.24 -0.02 -0.04 3.65 3.84 1d6tA5 ALA 90 H 0.02 -0.06 -0.73 -0.55 8.40 7.08 1d6tA5 ALA 90 HA 0.04 0.18 0.58 -0.75 4.34 4.39 1d6tA5 ALA 90 HB3 0.08 0.01 0.07 -0.04 1.41 1.53 1d6tA5 LYS 91 H 0.02 0.28 -0.60 -0.55 8.42 7.56 1d6tA5 LYS 91 HA 0.02 -0.03 0.35 -0.75 4.32 3.91 1d6tA5 LYS 91 HB2 0.01 -0.08 -0.15 -0.04 1.87 1.61 1d6tA5 LYS 91 HB3 0.01 -0.14 0.10 -0.04 1.79 1.71 1d6tA5 LYS 91 HG2 0.01 0.12 0.16 -0.04 1.46 1.71 1d6tA5 LYS 91 HG3 0.01 -0.14 -0.06 -0.04 1.46 1.24 1d6tA5 LYS 91 HD2 0.01 -0.12 -0.16 -0.04 1.69 1.38 1d6tA5 LYS 91 HD3 0.01 0.20 0.14 -0.04 1.68 1.99 1d6tA5 LYS 91 HE2 0.00 0.07 0.07 -0.04 2.99 3.09 1d6tA5 LYS 91 HE3 0.01 -0.05 0.02 -0.04 2.99 2.92 1d6tA5 ASP 92 H 0.02 0.08 -0.66 -0.55 8.40 7.30 1d6tA5 ASP 92 HA 0.02 0.21 0.84 -0.75 4.63 4.94 1d6tA5 ASP 92 HB2 0.01 -0.00 -0.04 -0.04 2.71 2.64 1d6tA5 ASP 92 HB3 0.01 0.00 0.13 -0.04 2.70 2.80 1d6tA5 MET 93 H 0.03 0.35 -0.29 -0.55 8.47 8.02 1d6tA5 MET 93 HA 0.02 0.15 0.62 -0.75 4.52 4.57 1d6tA5 MET 93 HB2 0.07 0.32 0.17 -0.04 2.15 2.67 1d6tA5 MET 93 HB3 0.06 -0.06 0.04 -0.04 2.03 2.04 1d6tA5 MET 93 HG2 0.03 -0.04 0.08 -0.04 2.63 2.66 1d6tA5 MET 93 HG3 0.05 0.03 -0.00 -0.04 2.56 2.60 1d6tA5 MET 93 HE3 0.27 0.02 -0.02 -0.04 2.10 2.34 1d6tA5 THR 94 H 0.02 0.14 0.23 -0.55 8.28 8.12 1d6tA5 THR 94 HA 0.02 0.20 0.58 -0.75 4.39 4.44 1d6tA5 THR 94 HB 0.00 -0.05 0.12 -0.04 4.32 4.35 1d6tA5 THR 94 HG23 0.01 0.10 -0.18 -0.04 1.22 1.10 1d6tA5 THR 95 H 0.01 0.29 0.16 -0.55 8.28 8.19 1d6tA5 THR 95 HA -0.00 0.07 0.41 -0.75 4.39 4.12 1d6tA5 THR 95 HB 0.00 0.03 0.13 -0.04 4.32 4.44 1d6tA5 THR 95 HG23 -0.00 0.03 -0.00 -0.04 1.22 1.20 1d6tA5 LEU 96 H -0.01 -0.04 -0.69 -0.55 8.37 7.08 1d6tA5 LEU 96 HA -0.03 0.20 0.59 -0.75 4.35 4.35 1d6tA5 LEU 96 HB2 -0.01 0.04 0.02 -0.04 1.64 1.65 1d6tA5 LEU 96 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.59 1d6tA5 LEU 96 HG -0.01 0.05 -0.02 -0.04 1.64 1.61 1d6tA5 LEU 96 HD13 -0.02 0.00 -0.31 -0.04 0.93 0.56 1d6tA5 LEU 96 HD23 -0.02 0.01 0.04 -0.04 0.89 0.87 1d6tA5 GLN 97 H -0.02 0.05 0.04 -0.55 8.47 8.00 1d6tA5 GLN 97 HA -0.04 0.14 0.48 -0.75 4.36 4.19 1d6tA5 GLN 97 HB2 -0.00 -0.17 0.18 -0.04 2.15 2.12 1d6tA5 GLN 97 HB3 -0.01 0.04 0.06 -0.04 2.02 2.06 1d6tA5 GLN 97 HG2 -0.01 0.05 0.00 -0.04 2.40 2.40 1d6tA5 GLN 97 HG3 -0.01 -0.05 0.08 -0.04 2.39 2.37 1d6tA5 GLN 97 HE21 0.01 0.10 0.01 -0.04 6.97 7.05 1d6tA5 GLN 97 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 1d6tA5 ILE 98 H -0.05 0.72 -0.07 -0.55 8.25 8.29 1d6tA5 ILE 98 HA -0.31 0.02 0.37 -0.75 4.18 3.51 1d6tA5 ILE 98 HB -0.05 0.01 0.03 -0.04 1.89 1.83 1d6tA5 ILE 98 HG12 0.17 0.02 -0.06 -0.04 1.49 1.58 1d6tA5 ILE 98 HG13 0.03 -0.09 -0.07 -0.04 1.21 1.04 1d6tA5 ILE 98 HG23 -0.17 0.02 -0.22 -0.04 0.93 0.51 1d6tA5 ILE 98 HD13 0.06 0.00 -0.45 -0.04 0.88 0.46 1d6tA5 GLN 99 H -0.10 0.37 -0.28 -0.55 8.47 7.91 1d6tA5 GLN 99 HA -0.17 0.04 0.39 -0.75 4.36 3.87 1d6tA5 GLN 99 HB2 -0.07 0.11 0.14 -0.04 2.15 2.29 1d6tA5 GLN 99 HB3 -0.09 0.02 0.02 -0.04 2.02 1.93 1d6tA5 GLN 99 HG2 -0.06 -0.02 0.02 -0.04 2.40 2.29 1d6tA5 GLN 99 HG3 -0.06 0.00 0.11 -0.04 2.39 2.40 1d6tA5 GLN 99 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.90 1d6tA5 GLN 99 HE22 -0.04 -0.01 0.00 -0.04 7.69 7.61 1d6tA5 ASN 100 H -0.10 0.33 -0.37 -0.55 8.53 7.84 1d6tA5 ASN 100 HA -0.08 0.08 0.38 -0.75 4.76 4.38 1d6tA5 ASN 100 HB2 -0.07 -0.01 0.22 -0.04 2.88 2.98 1d6tA5 ASN 100 HB3 -0.05 -0.04 -0.03 -0.04 2.79 2.62 1d6tA5 ASN 100 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.92 1d6tA5 ASN 100 HD22 -0.03 -0.10 -0.08 -0.04 7.74 7.49 1d6tA5 SER 101 H -0.20 0.44 -0.39 -0.55 8.46 7.76 1d6tA5 SER 101 HA -0.11 -0.01 0.52 -0.75 4.49 4.13 1d6tA5 SER 101 HB2 -0.63 0.28 0.21 -0.04 3.95 3.77 1d6tA5 SER 101 HB3 -0.18 -0.20 0.06 -0.04 3.93 3.57 1d6tA5 LEU 102 H -0.31 0.54 -0.04 -0.55 8.37 8.02 1d6tA5 LEU 102 HA -0.17 -0.16 0.38 -0.75 4.35 3.64 1d6tA5 LEU 102 HB2 -0.24 0.16 0.17 -0.04 1.64 1.69 1d6tA5 LEU 102 HB3 -0.29 0.06 -0.00 -0.04 1.64 1.37 1d6tA5 LEU 102 HG -0.14 -0.12 0.04 -0.04 1.64 1.38 1d6tA5 LEU 102 HD13 -0.21 0.05 -0.06 -0.04 0.93 0.67 1d6tA5 LEU 102 HD23 -0.18 0.01 -0.01 -0.04 0.89 0.67 1d6tA5 GLU 103 H -0.16 0.28 -0.81 -0.55 8.60 7.37 1d6tA5 GLU 103 HA -0.24 0.08 0.41 -0.75 4.29 3.79 1d6tA5 GLU 103 HB2 -0.10 0.15 0.13 -0.04 2.09 2.23 1d6tA5 GLU 103 HB3 -0.08 -0.03 0.09 -0.04 1.99 1.93 1d6tA5 GLU 103 HG2 -0.17 -0.00 0.01 -0.04 2.34 2.14 1d6tA5 GLU 103 HG3 -0.11 -0.02 0.01 -0.04 2.34 2.18 1d6tA5 HIS 104 H -0.04 0.55 -0.59 -0.55 8.41 7.78 1d6tA5 HIS 104 HA -0.09 0.23 0.80 -0.75 4.63 4.81 1d6tA5 HIS 104 HB2 -0.06 0.10 -0.05 -0.04 3.26 3.22 1d6tA5 HIS 104 HB3 -0.05 -0.08 0.23 -0.04 3.20 3.25 1d6tA5 HIS 104 HD2 -0.02 0.02 0.02 -0.04 6.97 6.95 1d6tA5 HIS 104 HE1 0.01 0.11 -0.11 -0.04 7.75 7.72 1d6tA5 VAL 105 H 0.06 0.26 0.21 -0.55 8.24 8.23 1d6tA5 VAL 105 HA 0.17 0.10 0.22 -0.75 4.13 3.87 1d6tA5 VAL 105 HB 0.07 -0.13 0.09 -0.04 2.12 2.10 1d6tA5 VAL 105 HG13 0.12 0.05 -0.25 -0.04 0.97 0.85 1d6tA5 VAL 105 HG23 0.16 -0.04 -0.34 -0.04 0.95 0.69 1d6tA5 LEU 106 H -0.04 0.12 -0.18 -0.55 8.37 7.72 1d6tA5 LEU 106 HA 0.03 0.02 0.52 -0.75 4.35 4.17 1d6tA5 LEU 106 HB2 -0.04 -0.04 0.06 -0.04 1.64 1.59 1d6tA5 LEU 106 HB3 -0.13 -0.08 0.19 -0.04 1.64 1.57 1d6tA5 LEU 106 HG -0.49 0.31 -0.10 -0.04 1.64 1.32 1d6tA5 LEU 106 HD13 -0.16 -0.02 -0.49 -0.04 0.93 0.22 1d6tA5 LEU 106 HD23 -0.39 -0.02 -0.07 -0.04 0.89 0.37 1d6tA5 LYS 107 H -0.23 0.07 -0.44 -0.55 8.42 7.28 1d6tA5 LYS 107 HA -1.35 0.00 0.30 -0.75 4.32 2.51 1d6tA5 LYS 107 HB2 -0.39 -0.01 0.04 -0.04 1.87 1.47 1d6tA5 LYS 107 HB3 -0.26 -0.10 -0.59 -0.04 1.79 0.79 1d6tA5 LYS 107 HG2 -0.16 0.06 -0.11 -0.04 1.46 1.20 1d6tA5 LYS 107 HG3 -0.02 -0.03 -0.27 -0.04 1.46 1.10 1d6tA5 LYS 107 HD2 -0.12 0.19 0.16 -0.04 1.69 1.87 1d6tA5 LYS 107 HD3 -0.23 -0.14 0.15 -0.04 1.68 1.42 1d6tA5 LYS 107 HE2 -0.11 -0.03 -0.04 -0.04 2.99 2.77 1d6tA5 LYS 107 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1d6tA5 ILE 108 H 0.05 0.29 -0.86 -0.55 8.25 7.18 1d6tA5 ILE 108 HA 0.10 0.11 0.63 -0.75 4.18 4.27 1d6tA5 ILE 108 HB 0.11 0.13 0.03 -0.04 1.89 2.12 1d6tA5 ILE 108 HG12 -0.07 0.01 -0.19 -0.04 1.49 1.20 1d6tA5 ILE 108 HG13 0.08 0.13 -0.29 -0.04 1.21 1.09 1d6tA5 ILE 108 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.86 1d6tA5 ILE 108 HD13 0.10 -0.03 -0.12 -0.04 0.88 0.78 1d6tA5 ALA 109 H 0.11 0.15 0.06 -0.55 8.40 8.18 1d6tA5 ALA 109 HA 0.07 0.06 0.37 -0.75 4.34 4.09 1d6tA5 ALA 109 HB3 0.08 -0.03 0.11 -0.04 1.41 1.52 1d6tA5 LYS 110 H 0.43 0.45 -0.26 -0.55 8.42 8.48 1d6tA5 LYS 110 HA -0.04 0.07 0.19 -0.75 4.32 3.78 1d6tA5 LYS 110 HB2 0.07 0.11 -0.36 -0.04 1.87 1.64 1d6tA5 LYS 110 HB3 0.04 0.15 0.33 -0.04 1.79 2.27 1d6tA5 LYS 110 HG2 -0.28 -0.01 0.08 -0.04 1.46 1.21 1d6tA5 LYS 110 HG3 -0.11 -0.00 0.02 -0.04 1.46 1.33 1d6tA5 LYS 110 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.58 1d6tA5 LYS 110 HD3 -0.00 0.04 0.05 -0.04 1.68 1.72 1d6tA5 LYS 110 HE2 -0.04 -0.02 0.04 -0.04 2.99 2.92 1d6tA5 LYS 110 HE3 -0.14 0.02 0.01 -0.04 2.99 2.84 1d6tA5 VAL 111 H 0.33 0.12 -0.14 -0.55 8.24 8.00 1d6tA5 VAL 111 HA 0.10 0.19 0.54 -0.75 4.13 4.21 1d6tA5 VAL 111 HB 0.14 0.04 0.16 -0.04 2.12 2.42 1d6tA5 VAL 111 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.85 1d6tA5 VAL 111 HG23 0.10 -0.02 -0.05 -0.04 0.95 0.94 1d6tA5 PHE 112 H 0.04 0.21 -0.84 -0.55 8.34 7.20 1d6tA5 PHE 112 HA 0.01 0.15 0.62 -0.75 4.62 4.65 1d6tA5 PHE 112 HB2 -0.02 0.00 -0.13 -0.04 3.15 2.97 1d6tA5 PHE 112 HB3 -0.10 -0.02 -0.26 -0.04 3.06 2.64 1d6tA5 PHE 112 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.14 1d6tA5 PHE 112 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.28 1d6tA5 PHE 112 HZ -0.03 0.25 0.15 -0.04 7.32 7.66 1d6tA5 ASN 113 H 0.06 0.44 -0.01 -0.55 8.53 8.47 1d6tA5 ASN 113 HA -0.09 0.05 0.30 -0.75 4.76 4.27 1d6tA5 ASN 113 HB2 0.03 -0.13 0.08 -0.04 2.88 2.82 1d6tA5 ASN 113 HB3 -0.02 -0.05 -0.02 -0.04 2.79 2.65 1d6tA5 ASN 113 HD21 -0.00 0.09 0.05 -0.04 7.03 7.13 1d6tA5 ASN 113 HD22 -0.01 -0.18 0.15 -0.04 7.74 7.66 1d6tA5 LYS 114 H 0.12 -0.02 -0.54 -0.55 8.42 7.42 1d6tA5 LYS 114 HA -0.00 0.15 0.32 -0.75 4.32 4.03 1d6tA5 LYS 114 HB2 -0.04 0.31 0.23 -0.04 1.87 2.34 1d6tA5 LYS 114 HB3 0.02 -0.17 -0.18 -0.04 1.79 1.42 1d6tA5 LYS 114 HG2 0.07 0.06 -0.22 -0.04 1.46 1.33 1d6tA5 LYS 114 HG3 0.03 0.03 0.00 -0.04 1.46 1.47 1d6tA5 LYS 114 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 1d6tA5 LYS 114 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 1d6tA5 LYS 114 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1d6tA5 LYS 114 HE3 -0.01 0.03 0.00 -0.04 2.99 2.98 1d6tA5 LYS 115 H 0.09 0.13 -0.13 -0.55 8.42 7.95 1d6tA5 LYS 115 HA 0.20 0.03 0.40 -0.75 4.32 4.20 1d6tA5 LYS 115 HB2 0.13 0.28 0.07 -0.04 1.87 2.30 1d6tA5 LYS 115 HB3 0.08 -0.06 -0.07 -0.04 1.79 1.71 1d6tA5 LYS 115 HG2 0.06 -0.05 -0.09 -0.04 1.46 1.34 1d6tA5 LYS 115 HG3 0.10 0.08 -0.05 -0.04 1.46 1.54 1d6tA5 LYS 115 HD2 0.03 0.05 0.03 -0.04 1.69 1.76 1d6tA5 LYS 115 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.62 1d6tA5 LYS 115 HE2 0.04 0.05 -0.03 -0.04 2.99 3.00 1d6tA5 LYS 115 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1d6tA5 ILE 116 H 0.24 0.09 0.07 -0.55 8.25 8.10 1d6tA5 ILE 116 HA 0.04 -0.00 0.46 -0.75 4.18 3.92 1d6tA5 ILE 116 HB 0.08 -0.01 0.11 -0.04 1.89 2.03 1d6tA5 ILE 116 HG12 -0.03 -0.01 0.03 -0.04 1.49 1.43 1d6tA5 ILE 116 HG13 -0.08 -0.03 0.02 -0.04 1.21 1.07 1d6tA5 ILE 116 HG23 0.00 0.05 -0.15 -0.04 0.93 0.79 1d6tA5 ILE 116 HD13 -0.20 0.01 -0.01 -0.04 0.88 0.64 1d6tA5 LYS 117 H 0.02 0.04 0.09 -0.55 8.42 8.02 1d6tA5 LYS 117 HA 0.03 0.16 0.26 -0.75 4.32 4.01 1d6tA5 LYS 117 HB2 0.01 0.03 0.10 -0.04 1.87 1.97 1d6tA5 LYS 117 HB3 0.01 -0.00 0.09 -0.04 1.79 1.84 1d6tA5 LYS 117 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 1d6tA5 LYS 117 HG3 0.01 0.02 0.03 -0.04 1.46 1.47 1d6tA5 LYS 117 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1d6tA5 LYS 117 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1d6tA5 LYS 117 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1d6tA5 LYS 117 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95