============================================================================= 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 3 0.900 -9.995 -10.019 27.533 -99.200 -91.000 HIS 6 0.900 -15.547 1.499 26.273 -99.200 -91.000 PHE 18 1.000 -5.171 3.490 26.312 -99.200 -91.000 PHE 22 1.000 -4.124 -6.052 35.211 -99.200 -91.000 PHE 33 1.000 -6.026 -1.468 23.301 -99.200 -91.000 HIS 40 0.900 -8.513 10.144 24.059 -99.200 -91.000 PHE 56 1.000 0.251 -2.484 19.943 -99.200 -91.000 TYR 64 0.840 -3.995 -1.865 16.708 -99.200 -91.000 TYR 74 0.840 1.191 -8.340 24.590 -99.200 -91.000 HIS 81 0.900 -4.567 13.012 24.727 -99.200 -91.000 PHE 82 1.000 4.356 7.609 27.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1adwA1 ALA 1 HA -0.11 -0.08 0.22 -0.75 4.34 3.62 1adwA1 ALA 1 HB3 -0.15 -0.01 0.02 -0.04 1.41 1.23 1adwA1 THR 2 H -0.22 0.11 0.16 -0.55 8.28 7.79 1adwA1 THR 2 HA -0.14 0.29 1.03 -0.75 4.39 4.82 1adwA1 THR 2 HB -0.13 -0.04 0.07 -0.04 4.32 4.17 1adwA1 THR 2 HG23 -0.10 -0.02 -0.15 -0.04 1.22 0.91 1adwA1 HIS 3 H -0.06 0.58 0.38 -0.55 8.41 8.76 1adwA1 HIS 3 HA -0.12 0.13 0.90 -0.75 4.63 4.79 1adwA1 HIS 3 HB2 -0.21 -0.05 0.06 -0.04 3.26 3.03 1adwA1 HIS 3 HB3 -0.17 0.01 -0.01 -0.04 3.20 2.99 1adwA1 HIS 3 HD2 -0.14 0.14 -0.21 -0.04 6.97 6.72 1adwA1 HIS 3 HE1 -0.08 0.08 -0.00 -0.04 7.75 7.70 1adwA1 GLU 4 H -0.08 0.21 0.17 -0.55 8.60 8.35 1adwA1 GLU 4 HA -0.19 0.25 1.11 -0.75 4.29 4.71 1adwA1 GLU 4 HB2 -0.12 -0.04 -0.03 -0.04 2.09 1.86 1adwA1 GLU 4 HB3 -0.18 -0.01 0.11 -0.04 1.99 1.87 1adwA1 GLU 4 HG2 -0.36 0.05 -0.18 -0.04 2.34 1.81 1adwA1 GLU 4 HG3 -0.12 -0.00 0.00 -0.04 2.34 2.18 1adwA1 VAL 5 H -0.25 0.75 0.34 -0.55 8.24 8.53 1adwA1 VAL 5 HA -0.11 0.26 0.81 -0.75 4.13 4.34 1adwA1 VAL 5 HB -0.30 -0.07 -0.02 -0.04 2.12 1.69 1adwA1 VAL 5 HG13 0.34 0.02 -0.30 -0.04 0.97 0.99 1adwA1 VAL 5 HG23 -0.23 0.00 -0.33 -0.04 0.95 0.35 1adwA1 HIS 6 H 0.04 0.76 0.24 -0.55 8.41 8.91 1adwA1 HIS 6 HA 0.09 0.31 1.01 -0.75 4.63 5.29 1adwA1 HIS 6 HB2 0.04 0.03 0.14 -0.04 3.26 3.43 1adwA1 HIS 6 HB3 0.03 -0.05 -0.01 -0.04 3.20 3.12 1adwA1 HIS 6 HD2 0.05 0.08 -0.02 -0.04 6.97 7.03 1adwA1 HIS 6 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 1adwA1 MET 7 H 0.15 0.48 0.34 -0.55 8.47 8.89 1adwA1 MET 7 HA -0.29 0.23 0.78 -0.75 4.52 4.49 1adwA1 MET 7 HB2 0.06 -0.06 0.07 -0.04 2.15 2.19 1adwA1 MET 7 HB3 -0.30 -0.02 -0.09 -0.04 2.03 1.58 1adwA1 MET 7 HG2 -0.15 -0.01 -0.21 -0.04 2.63 2.22 1adwA1 MET 7 HG3 -0.39 0.06 -0.20 -0.04 2.56 1.99 1adwA1 MET 7 HE3 0.19 -0.00 -0.43 -0.04 2.10 1.81 1adwA1 LEU 8 H -0.28 0.79 0.18 -0.55 8.37 8.51 1adwA1 LEU 8 HA -0.07 0.13 0.96 -0.75 4.35 4.60 1adwA1 LEU 8 HB2 -0.06 0.01 -0.25 -0.04 1.64 1.31 1adwA1 LEU 8 HB3 -0.04 -0.03 -0.23 -0.04 1.64 1.30 1adwA1 LEU 8 HG 0.02 -0.07 -0.59 -0.04 1.64 0.95 1adwA1 LEU 8 HD13 0.03 0.02 -0.15 -0.04 0.93 0.80 1adwA1 LEU 8 HD23 -0.06 0.03 -0.08 -0.04 0.89 0.74 1adwA1 ASN 9 H 0.02 0.17 0.13 -0.55 8.53 8.31 1adwA1 ASN 9 HA 0.04 0.09 0.46 -0.75 4.76 4.59 1adwA1 ASN 9 HB2 0.03 0.00 0.15 -0.04 2.88 3.01 1adwA1 ASN 9 HB3 0.01 0.03 0.03 -0.04 2.79 2.83 1adwA1 ASN 9 HD21 0.03 0.04 0.03 -0.04 7.03 7.10 1adwA1 ASN 9 HD22 0.03 0.01 0.05 -0.04 7.74 7.78 1adwA1 LYS 10 H -0.01 0.11 -0.03 -0.55 8.42 7.94 1adwA1 LYS 10 HA -0.01 0.22 0.85 -0.75 4.32 4.62 1adwA1 LYS 10 HB2 -0.01 0.02 -0.09 -0.04 1.87 1.75 1adwA1 LYS 10 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.76 1adwA1 LYS 10 HG2 -0.00 -0.05 -0.06 -0.04 1.46 1.31 1adwA1 LYS 10 HG3 -0.00 0.06 -0.27 -0.04 1.46 1.20 1adwA1 LYS 10 HD2 -0.00 0.17 -0.10 -0.04 1.69 1.71 1adwA1 LYS 10 HD3 -0.01 -0.07 -0.07 -0.04 1.68 1.49 1adwA1 LYS 10 HE2 0.00 0.15 -0.10 -0.04 2.99 3.01 1adwA1 LYS 10 HE3 0.00 -0.04 -0.11 -0.04 2.99 2.80 1adwA1 GLY 11 H -0.00 0.71 0.17 -0.55 8.43 8.75 1adwA1 GLY 11 HA2 0.01 0.23 0.91 -0.51 4.01 4.64 1adwA1 GLY 11 HA3 0.01 -0.03 0.27 -0.51 4.01 3.75 1adwA1 GLU 12 H 0.03 0.14 0.12 -0.55 8.60 8.34 1adwA1 GLU 12 HA 0.02 0.15 0.44 -0.75 4.29 4.14 1adwA1 GLU 12 HB2 0.03 -0.01 0.06 -0.04 2.09 2.14 1adwA1 GLU 12 HB3 0.02 0.05 0.10 -0.04 1.99 2.12 1adwA1 GLU 12 HG2 0.03 -0.07 0.07 -0.04 2.34 2.33 1adwA1 GLU 12 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 1adwA1 SER 13 H 0.03 -0.04 -0.23 -0.55 8.46 7.66 1adwA1 SER 13 HA 0.02 0.25 0.91 -0.75 4.49 4.91 1adwA1 SER 13 HB2 0.03 0.05 0.05 -0.04 3.95 4.04 1adwA1 SER 13 HB3 0.04 -0.02 -0.02 -0.04 3.93 3.89 1adwA1 GLY 14 H 0.01 0.08 -0.14 -0.55 8.43 7.84 1adwA1 GLY 14 HA2 0.01 0.06 0.21 -0.51 4.01 3.78 1adwA1 GLY 14 HA3 0.01 0.17 0.51 -0.51 4.01 4.19 1adwA1 ALA 15 H -0.00 0.21 0.14 -0.55 8.40 8.20 1adwA1 ALA 15 HA -0.02 0.15 0.95 -0.75 4.34 4.67 1adwA1 ALA 15 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 1adwA1 MET 16 H -0.05 0.60 0.23 -0.55 8.47 8.71 1adwA1 MET 16 HA -0.10 0.04 0.38 -0.75 4.52 4.09 1adwA1 MET 16 HB2 -0.03 0.25 0.12 -0.04 2.15 2.45 1adwA1 MET 16 HB3 -0.03 -0.09 0.08 -0.04 2.03 1.95 1adwA1 MET 16 HG2 -0.09 -0.02 -0.11 -0.04 2.63 2.37 1adwA1 MET 16 HG3 -0.18 -0.05 -0.00 -0.04 2.56 2.29 1adwA1 MET 16 HE3 -0.07 -0.01 0.10 -0.04 2.10 2.08 1adwA1 VAL 17 H -0.14 0.46 0.01 -0.55 8.24 8.03 1adwA1 VAL 17 HA -0.02 0.27 0.88 -0.75 4.13 4.50 1adwA1 VAL 17 HB 0.05 0.16 -0.12 -0.04 2.12 2.17 1adwA1 VAL 17 HG13 0.02 -0.01 -0.64 -0.04 0.97 0.30 1adwA1 VAL 17 HG23 -0.01 -0.08 -0.32 -0.04 0.95 0.51 1adwA1 PHE 18 H 0.19 0.28 0.07 -0.55 8.34 8.33 1adwA1 PHE 18 HA 0.07 0.20 0.66 -0.75 4.62 4.80 1adwA1 PHE 18 HB2 0.10 0.09 -0.03 -0.04 3.15 3.26 1adwA1 PHE 18 HB3 0.14 0.10 -0.14 -0.04 3.06 3.12 1adwA1 PHE 18 HD2 0.17 0.05 -0.48 -0.04 7.28 6.97 1adwA1 PHE 18 HE2 0.02 0.02 -0.32 -0.04 7.38 7.06 1adwA1 PHE 18 HZ -0.08 0.10 -0.23 -0.04 7.32 7.06 1adwA1 GLU 19 H 0.20 0.68 0.14 -0.55 8.60 9.07 1adwA1 GLU 19 HA 0.13 -0.01 0.60 -0.75 4.29 4.26 1adwA1 GLU 19 HB2 0.08 -0.02 -0.31 -0.04 2.09 1.80 1adwA1 GLU 19 HB3 0.13 -0.01 0.02 -0.04 1.99 2.09 1adwA1 GLU 19 HG2 0.10 0.07 -0.17 -0.04 2.34 2.30 1adwA1 GLU 19 HG3 0.08 0.00 0.03 -0.04 2.34 2.42 1adwA1 PRO 20 HA 0.09 0.01 0.38 -0.51 4.44 4.41 1adwA1 PRO 20 HB2 0.06 0.17 0.06 -0.04 2.28 2.53 1adwA1 PRO 20 HB3 0.05 0.01 0.16 -0.04 2.02 2.21 1adwA1 PRO 20 HG2 -0.02 -0.01 -0.03 -0.04 2.03 1.94 1adwA1 PRO 20 HG3 -0.01 0.05 0.12 -0.04 2.03 2.15 1adwA1 PRO 20 HD2 -0.04 0.28 0.64 -0.04 3.68 4.51 1adwA1 PRO 20 HD3 0.01 0.05 0.28 -0.04 3.65 3.95 1adwA1 ALA 21 H 0.13 0.12 0.14 -0.55 8.40 8.25 1adwA1 ALA 21 HA 0.20 0.10 0.63 -0.75 4.34 4.51 1adwA1 ALA 21 HB3 0.16 0.06 0.18 -0.04 1.41 1.77 1adwA1 PHE 22 H 0.17 0.08 -0.11 -0.55 8.34 7.92 1adwA1 PHE 22 HA 0.02 0.42 0.89 -0.75 4.62 5.20 1adwA1 PHE 22 HB2 0.03 0.02 -0.03 -0.04 3.15 3.13 1adwA1 PHE 22 HB3 0.02 -0.07 0.09 -0.04 3.06 3.06 1adwA1 PHE 22 HD2 0.01 -0.03 -0.11 -0.04 7.28 7.11 1adwA1 PHE 22 HE2 0.01 -0.04 -0.16 -0.04 7.38 7.15 1adwA1 PHE 22 HZ 0.00 -0.07 -0.14 -0.04 7.32 7.07 1adwA1 VAL 23 H -0.60 0.53 0.26 -0.55 8.24 7.88 1adwA1 VAL 23 HA -0.34 0.14 0.80 -0.75 4.13 3.97 1adwA1 VAL 23 HB -0.33 -0.03 -0.01 -0.04 2.12 1.72 1adwA1 VAL 23 HG13 -0.53 -0.01 -0.27 -0.04 0.97 0.11 1adwA1 VAL 23 HG23 -0.17 0.00 -0.30 -0.04 0.95 0.45 1adwA1 ARG 24 H -0.31 0.20 0.07 -0.55 8.46 7.87 1adwA1 ARG 24 HA -0.31 0.21 0.96 -0.75 4.34 4.45 1adwA1 ARG 24 HB2 -0.05 -0.00 0.03 -0.04 1.90 1.84 1adwA1 ARG 24 HB3 -0.05 -0.03 0.19 -0.04 1.80 1.86 1adwA1 ARG 24 HG2 0.06 -0.02 0.00 -0.04 1.67 1.67 1adwA1 ARG 24 HG3 -0.01 -0.01 -0.13 -0.04 1.67 1.48 1adwA1 ARG 24 HD2 -0.05 0.29 0.17 -0.04 3.22 3.59 1adwA1 ARG 24 HD3 0.10 -0.09 0.03 -0.04 3.22 3.22 1adwA1 ALA 25 H -0.22 0.55 0.18 -0.55 8.40 8.37 1adwA1 ALA 25 HA -0.13 0.20 0.90 -0.75 4.34 4.55 1adwA1 ALA 25 HB3 -0.33 -0.00 -0.12 -0.04 1.41 0.92 1adwA1 GLU 26 H 0.01 0.24 0.16 -0.55 8.60 8.46 1adwA1 GLU 26 HA -0.00 0.07 0.82 -0.75 4.29 4.42 1adwA1 GLU 26 HB2 0.02 -0.05 0.01 -0.04 2.09 2.03 1adwA1 GLU 26 HB3 0.01 0.16 -0.04 -0.04 1.99 2.08 1adwA1 GLU 26 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1adwA1 GLU 26 HG3 0.01 0.03 0.09 -0.04 2.34 2.43 1adwA1 PRO 27 HA 0.00 0.16 0.41 -0.51 4.44 4.50 1adwA1 PRO 27 HB2 0.01 -0.06 0.08 -0.04 2.28 2.27 1adwA1 PRO 27 HB3 0.02 0.36 0.15 -0.04 2.02 2.50 1adwA1 PRO 27 HG2 0.02 -0.01 0.06 -0.04 2.03 2.05 1adwA1 PRO 27 HG3 0.03 0.06 -0.09 -0.04 2.03 1.98 1adwA1 PRO 27 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 1adwA1 PRO 27 HD3 0.01 0.04 0.17 -0.04 3.65 3.83 1adwA1 GLY 28 H -0.01 0.70 0.46 -0.55 8.43 9.02 1adwA1 GLY 28 HA2 -0.02 -0.09 0.32 -0.51 4.01 3.70 1adwA1 GLY 28 HA3 -0.01 0.08 0.64 -0.51 4.01 4.21 1adwA1 ASP 29 H -0.03 0.32 -0.03 -0.55 8.40 8.11 1adwA1 ASP 29 HA -0.02 0.32 0.72 -0.75 4.63 4.89 1adwA1 ASP 29 HB2 -0.01 0.02 0.13 -0.04 2.71 2.80 1adwA1 ASP 29 HB3 0.14 -0.00 -0.02 -0.04 2.70 2.77 1adwA1 VAL 30 H -0.03 0.73 0.41 -0.55 8.24 8.80 1adwA1 VAL 30 HA -0.09 0.20 0.99 -0.75 4.13 4.48 1adwA1 VAL 30 HB -0.08 -0.06 0.11 -0.04 2.12 2.05 1adwA1 VAL 30 HG13 -0.10 -0.03 -0.20 -0.04 0.97 0.60 1adwA1 VAL 30 HG23 -0.07 0.03 -0.12 -0.04 0.95 0.75 1adwA1 ILE 31 H -0.14 0.89 0.32 -0.55 8.25 8.76 1adwA1 ILE 31 HA -0.16 0.21 1.02 -0.75 4.18 4.49 1adwA1 ILE 31 HB -0.23 -0.10 0.11 -0.04 1.89 1.63 1adwA1 ILE 31 HG12 -0.19 0.07 -0.24 -0.04 1.49 1.09 1adwA1 ILE 31 HG13 -0.25 -0.04 -0.17 -0.04 1.21 0.71 1adwA1 ILE 31 HG23 -0.66 -0.01 -0.26 -0.04 0.93 -0.03 1adwA1 ILE 31 HD13 -0.26 0.03 -0.26 -0.04 0.88 0.36 1adwA1 ASN 32 H -0.22 0.83 0.33 -0.55 8.53 8.93 1adwA1 ASN 32 HA -0.11 0.22 1.07 -0.75 4.76 5.19 1adwA1 ASN 32 HB2 -0.12 0.01 0.17 -0.04 2.88 2.91 1adwA1 ASN 32 HB3 -0.05 -0.01 -0.05 -0.04 2.79 2.64 1adwA1 ASN 32 HD21 -0.07 -0.00 -0.10 -0.04 7.03 6.81 1adwA1 ASN 32 HD22 -0.08 0.00 -0.09 -0.04 7.74 7.53 1adwA1 PHE 33 H 0.19 0.79 0.33 -0.55 8.34 9.10 1adwA1 PHE 33 HA 0.10 0.24 0.87 -0.75 4.62 5.07 1adwA1 PHE 33 HB2 0.22 -0.05 0.18 -0.04 3.15 3.46 1adwA1 PHE 33 HB3 0.24 -0.00 -0.09 -0.04 3.06 3.17 1adwA1 PHE 33 HD2 0.21 0.04 -0.17 -0.04 7.28 7.33 1adwA1 PHE 33 HE2 -0.13 0.01 -0.21 -0.04 7.38 7.01 1adwA1 PHE 33 HZ -0.09 0.01 -0.24 -0.04 7.32 6.96 1adwA1 VAL 34 H 0.16 0.82 0.29 -0.55 8.24 8.95 1adwA1 VAL 34 HA 0.16 0.19 0.90 -0.75 4.13 4.63 1adwA1 VAL 34 HB 0.26 -0.02 0.05 -0.04 2.12 2.36 1adwA1 VAL 34 HG13 0.15 -0.01 -0.26 -0.04 0.97 0.82 1adwA1 VAL 34 HG23 0.05 0.02 -0.21 -0.04 0.95 0.76 1adwA1 PRO 35 HA 0.14 -0.00 0.60 -0.51 4.44 4.67 1adwA1 PRO 35 HB2 0.12 0.06 0.05 -0.04 2.28 2.47 1adwA1 PRO 35 HB3 0.15 0.02 -0.05 -0.04 2.02 2.10 1adwA1 PRO 35 HG2 0.09 0.03 0.02 -0.04 2.03 2.13 1adwA1 PRO 35 HG3 0.10 0.08 -0.56 -0.04 2.03 1.61 1adwA1 PRO 35 HD2 0.12 0.04 0.05 -0.04 3.68 3.84 1adwA1 PRO 35 HD3 0.16 0.30 -0.13 -0.04 3.65 3.94 1adwA1 THR 36 H 0.10 0.22 0.36 -0.55 8.28 8.40 1adwA1 THR 36 HA 0.01 0.07 0.55 -0.75 4.39 4.26 1adwA1 THR 36 HB -0.05 0.06 0.11 -0.04 4.32 4.40 1adwA1 THR 36 HG23 -0.10 -0.02 -0.05 -0.04 1.22 1.00 1adwA1 ASP 37 H 0.11 0.34 0.10 -0.55 8.40 8.41 1adwA1 ASP 37 HA 0.05 0.17 0.86 -0.75 4.63 4.96 1adwA1 ASP 37 HB2 0.18 -0.03 0.06 -0.04 2.71 2.88 1adwA1 ASP 37 HB3 0.13 0.08 0.06 -0.04 2.70 2.93 1adwA1 LYS 38 H 0.03 0.11 0.12 -0.55 8.42 8.12 1adwA1 LYS 38 HA 0.03 0.13 0.64 -0.75 4.32 4.37 1adwA1 LYS 38 HB2 -0.01 0.00 0.07 -0.04 1.87 1.90 1adwA1 LYS 38 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.80 1adwA1 LYS 38 HG2 0.02 0.09 -0.02 -0.04 1.46 1.51 1adwA1 LYS 38 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 1adwA1 LYS 38 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1adwA1 LYS 38 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1adwA1 LYS 38 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 1adwA1 LYS 38 HE3 0.01 0.05 0.02 -0.04 2.99 3.03 1adwA1 SER 39 H -0.06 0.14 0.17 -0.55 8.46 8.16 1adwA1 SER 39 HA -0.09 0.01 0.30 -0.75 4.49 3.95 1adwA1 SER 39 HB2 -0.06 -0.03 0.15 -0.04 3.95 3.97 1adwA1 SER 39 HB3 -0.10 -0.02 -0.21 -0.04 3.93 3.55 1adwA1 HIS 40 H -0.06 0.13 -0.06 -0.55 8.41 7.87 1adwA1 HIS 40 HA 0.00 0.19 0.93 -0.75 4.63 4.99 1adwA1 HIS 40 HB2 0.02 0.03 -0.11 -0.04 3.26 3.16 1adwA1 HIS 40 HB3 -0.05 0.07 -0.05 -0.04 3.20 3.13 1adwA1 HIS 40 HD2 0.01 0.26 -0.37 -0.04 6.97 6.83 1adwA1 HIS 40 HE1 -0.12 -0.00 -0.20 -0.04 7.75 7.38 1adwA1 ASN 41 H 0.09 0.24 0.20 -0.55 8.53 8.51 1adwA1 ASN 41 HA 0.08 0.25 0.53 -0.75 4.76 4.86 1adwA1 ASN 41 HB2 -0.01 0.20 -0.19 -0.04 2.88 2.84 1adwA1 ASN 41 HB3 -0.00 -0.09 -0.37 -0.04 2.79 2.28 1adwA1 ASN 41 HD21 -0.08 -0.12 -0.09 -0.04 7.03 6.70 1adwA1 ASN 41 HD22 -0.06 0.40 -0.03 -0.04 7.74 8.00 1adwA1 VAL 42 H -0.03 0.25 0.12 -0.55 8.24 8.03 1adwA1 VAL 42 HA 0.08 0.35 0.83 -0.75 4.13 4.64 1adwA1 VAL 42 HB -0.03 0.04 -0.19 -0.04 2.12 1.90 1adwA1 VAL 42 HG13 -0.17 -0.01 -0.06 -0.04 0.97 0.69 1adwA1 VAL 42 HG23 -0.89 0.01 -0.16 -0.04 0.95 -0.13 1adwA1 GLU 43 H -0.18 0.71 0.37 -0.55 8.60 8.95 1adwA1 GLU 43 HA -0.38 0.22 0.84 -0.75 4.29 4.21 1adwA1 GLU 43 HB2 -0.18 -0.08 -0.02 -0.04 2.09 1.77 1adwA1 GLU 43 HB3 -0.24 -0.07 0.03 -0.04 1.99 1.67 1adwA1 GLU 43 HG2 -0.32 0.21 0.05 -0.04 2.34 2.24 1adwA1 GLU 43 HG3 -0.24 0.03 0.22 -0.04 2.34 2.32 1adwA1 ALA 44 H -0.98 0.47 0.31 -0.55 8.40 7.65 1adwA1 ALA 44 HA -0.56 0.21 0.65 -0.75 4.34 3.89 1adwA1 ALA 44 HB3 -1.01 -0.00 0.09 -0.04 1.41 0.44 1adwA1 ILE 45 H -0.20 0.77 0.21 -0.55 8.25 8.47 1adwA1 ILE 45 HA -0.22 0.08 0.65 -0.75 4.18 3.93 1adwA1 ILE 45 HB -0.07 0.01 0.17 -0.04 1.89 1.96 1adwA1 ILE 45 HG12 -0.32 -0.01 -0.20 -0.04 1.49 0.92 1adwA1 ILE 45 HG13 -0.17 0.02 -0.48 -0.04 1.21 0.55 1adwA1 ILE 45 HG23 -0.02 -0.04 -0.09 -0.04 0.93 0.74 1adwA1 ILE 45 HD13 0.04 0.02 -0.13 -0.04 0.88 0.77 1adwA1 LYS 46 H -0.14 0.22 -0.01 -0.55 8.42 7.95 1adwA1 LYS 46 HA -0.09 0.09 0.17 -0.75 4.32 3.73 1adwA1 LYS 46 HB2 -0.06 -0.02 0.05 -0.04 1.87 1.79 1adwA1 LYS 46 HB3 -0.05 0.04 -0.01 -0.04 1.79 1.72 1adwA1 LYS 46 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.35 1adwA1 LYS 46 HG3 -0.13 0.05 0.02 -0.04 1.46 1.37 1adwA1 LYS 46 HD2 -0.06 -0.00 0.01 -0.04 1.69 1.60 1adwA1 LYS 46 HD3 -0.05 0.00 0.00 -0.04 1.68 1.60 1adwA1 LYS 46 HE2 -0.07 -0.03 -0.00 -0.04 2.99 2.85 1adwA1 LYS 46 HE3 -0.10 0.04 0.01 -0.04 2.99 2.89 1adwA1 GLU 47 H -0.04 0.04 -0.37 -0.55 8.60 7.68 1adwA1 GLU 47 HA -0.02 0.09 0.47 -0.75 4.29 4.07 1adwA1 GLU 47 HB2 0.00 0.02 -0.04 -0.04 2.09 2.03 1adwA1 GLU 47 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 1adwA1 GLU 47 HG2 0.01 -0.00 0.03 -0.04 2.34 2.34 1adwA1 GLU 47 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.29 1adwA1 ILE 48 H -0.04 0.43 -0.27 -0.55 8.25 7.82 1adwA1 ILE 48 HA -0.02 0.15 0.84 -0.75 4.18 4.39 1adwA1 ILE 48 HB -0.00 -0.06 0.25 -0.04 1.89 2.04 1adwA1 ILE 48 HG12 0.01 0.03 -0.34 -0.04 1.49 1.16 1adwA1 ILE 48 HG13 0.01 -0.12 -0.20 -0.04 1.21 0.86 1adwA1 ILE 48 HG23 0.03 0.01 -0.19 -0.04 0.93 0.73 1adwA1 ILE 48 HD13 0.04 0.02 -0.03 -0.04 0.88 0.88 1adwA1 LEU 49 H -0.07 0.34 -0.14 -0.55 8.37 7.96 1adwA1 LEU 49 HA -0.23 0.18 0.76 -0.75 4.35 4.30 1adwA1 LEU 49 HB2 -0.07 0.05 -0.05 -0.04 1.64 1.53 1adwA1 LEU 49 HB3 -0.11 0.11 -0.01 -0.04 1.64 1.59 1adwA1 LEU 49 HG -0.07 0.02 -0.36 -0.04 1.64 1.19 1adwA1 LEU 49 HD13 -0.02 -0.02 -0.20 -0.04 0.93 0.65 1adwA1 LEU 49 HD23 0.03 0.00 0.10 -0.04 0.89 0.98 1adwA1 PRO 50 HA -0.11 -0.05 0.56 -0.51 4.44 4.33 1adwA1 PRO 50 HB2 -0.18 -0.03 -0.11 -0.04 2.28 1.93 1adwA1 PRO 50 HB3 -0.10 0.24 0.09 -0.04 2.02 2.20 1adwA1 PRO 50 HG2 -0.64 0.12 -0.34 -0.04 2.03 1.12 1adwA1 PRO 50 HG3 -0.29 -0.15 -0.24 -0.04 2.03 1.31 1adwA1 PRO 50 HD2 -0.87 0.03 0.07 -0.04 3.68 2.87 1adwA1 PRO 50 HD3 -0.80 0.31 -0.02 -0.04 3.65 3.11 1adwA1 GLU 51 H -0.05 0.07 0.17 -0.55 8.60 8.25 1adwA1 GLU 51 HA -0.03 0.05 0.49 -0.75 4.29 4.04 1adwA1 GLU 51 HB2 -0.02 -0.01 0.19 -0.04 2.09 2.20 1adwA1 GLU 51 HB3 -0.02 0.01 0.11 -0.04 1.99 2.06 1adwA1 GLU 51 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1adwA1 GLU 51 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 1adwA1 GLY 52 H -0.01 0.13 0.16 -0.55 8.43 8.15 1adwA1 GLY 52 HA2 0.00 -0.03 0.30 -0.51 4.01 3.77 1adwA1 GLY 52 HA3 0.00 0.11 0.42 -0.51 4.01 4.03 1adwA1 VAL 53 H -0.02 0.41 -0.26 -0.55 8.24 7.82 1adwA1 VAL 53 HA 0.05 0.14 1.05 -0.75 4.13 4.62 1adwA1 VAL 53 HB 0.12 -0.05 0.08 -0.04 2.12 2.22 1adwA1 VAL 53 HG13 -0.12 0.10 -0.14 -0.04 0.97 0.76 1adwA1 VAL 53 HG23 0.15 0.03 -0.15 -0.04 0.95 0.95 1adwA1 GLU 54 H 0.08 0.12 0.11 -0.55 8.60 8.37 1adwA1 GLU 54 HA 0.05 0.03 0.58 -0.75 4.29 4.20 1adwA1 GLU 54 HB2 0.09 -0.03 0.12 -0.04 2.09 2.23 1adwA1 GLU 54 HB3 0.08 0.13 0.02 -0.04 1.99 2.19 1adwA1 GLU 54 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 1adwA1 GLU 54 HG3 0.05 -0.00 0.04 -0.04 2.34 2.38 1adwA1 SER 55 H 0.03 0.06 0.15 -0.55 8.46 8.15 1adwA1 SER 55 HA -0.03 0.08 0.44 -0.75 4.49 4.22 1adwA1 SER 55 HB2 -0.06 0.03 0.09 -0.04 3.95 3.96 1adwA1 SER 55 HB3 -0.03 -0.03 0.09 -0.04 3.93 3.92 1adwA1 PHE 56 H -0.50 0.13 0.25 -0.55 8.34 7.66 1adwA1 PHE 56 HA -0.04 0.19 0.82 -0.75 4.62 4.84 1adwA1 PHE 56 HB2 -0.12 -0.01 -0.02 -0.04 3.15 2.96 1adwA1 PHE 56 HB3 0.08 0.13 -0.16 -0.04 3.06 3.07 1adwA1 PHE 56 HD2 -0.23 0.14 -0.19 -0.04 7.28 6.96 1adwA1 PHE 56 HE2 -0.05 0.03 -0.17 -0.04 7.38 7.14 1adwA1 PHE 56 HZ 0.03 0.05 -0.18 -0.04 7.32 7.18 1adwA1 LYS 57 H -0.01 0.27 0.11 -0.55 8.42 8.25 1adwA1 LYS 57 HA -0.19 0.16 0.88 -0.75 4.32 4.41 1adwA1 LYS 57 HB2 -0.13 0.01 -0.09 -0.04 1.87 1.62 1adwA1 LYS 57 HB3 -0.06 -0.02 0.08 -0.04 1.79 1.75 1adwA1 LYS 57 HG2 -0.07 0.08 -0.22 -0.04 1.46 1.21 1adwA1 LYS 57 HG3 -0.11 -0.02 0.05 -0.04 1.46 1.34 1adwA1 LYS 57 HD2 -0.09 -0.01 -0.02 -0.04 1.69 1.52 1adwA1 LYS 57 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.53 1adwA1 LYS 57 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.86 1adwA1 LYS 57 HE3 -0.08 -0.04 -0.03 -0.04 2.99 2.80 1adwA1 SER 58 H -0.20 0.50 0.29 -0.55 8.46 8.50 1adwA1 SER 58 HA -0.04 0.14 0.81 -0.75 4.49 4.65 1adwA1 SER 58 HB2 0.09 0.09 0.07 -0.04 3.95 4.15 1adwA1 SER 58 HB3 -0.31 -0.03 0.06 -0.04 3.93 3.60 1adwA1 LYS 59 H 0.05 0.14 0.16 -0.55 8.42 8.21 1adwA1 LYS 59 HA -0.00 0.08 0.57 -0.75 4.32 4.22 1adwA1 LYS 59 HB2 0.04 0.01 0.08 -0.04 1.87 1.96 1adwA1 LYS 59 HB3 0.02 0.04 0.08 -0.04 1.79 1.88 1adwA1 LYS 59 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 1adwA1 LYS 59 HG3 0.03 -0.01 0.06 -0.04 1.46 1.49 1adwA1 LYS 59 HD2 0.03 0.01 0.03 -0.04 1.69 1.73 1adwA1 LYS 59 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1adwA1 LYS 59 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1adwA1 LYS 59 HE3 0.03 0.01 0.03 -0.04 2.99 3.01 1adwA1 ILE 60 H -0.00 0.08 0.13 -0.55 8.25 7.90 1adwA1 ILE 60 HA 0.02 0.18 0.28 -0.75 4.18 3.90 1adwA1 ILE 60 HB -0.01 -0.01 0.09 -0.04 1.89 1.92 1adwA1 ILE 60 HG12 -0.03 -0.01 -0.26 -0.04 1.49 1.15 1adwA1 ILE 60 HG13 -0.03 -0.01 -0.01 -0.04 1.21 1.12 1adwA1 ILE 60 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1adwA1 ILE 60 HD13 -0.07 0.01 -0.06 -0.04 0.88 0.72 1adwA1 ASN 61 H 0.04 0.51 0.30 -0.55 8.53 8.84 1adwA1 ASN 61 HA 0.06 0.00 0.40 -0.75 4.76 4.47 1adwA1 ASN 61 HB2 0.02 0.23 0.09 -0.04 2.88 3.18 1adwA1 ASN 61 HB3 0.03 0.01 0.20 -0.04 2.79 3.00 1adwA1 ASN 61 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.91 1adwA1 ASN 61 HD22 0.01 0.10 -0.09 -0.04 7.74 7.72 1adwA1 GLU 62 H 0.07 0.34 -0.32 -0.55 8.60 8.14 1adwA1 GLU 62 HA 0.07 0.16 0.99 -0.75 4.29 4.76 1adwA1 GLU 62 HB2 0.08 0.16 0.04 -0.04 2.09 2.33 1adwA1 GLU 62 HB3 0.10 0.13 0.01 -0.04 1.99 2.20 1adwA1 GLU 62 HG2 0.06 -0.01 0.02 -0.04 2.34 2.36 1adwA1 GLU 62 HG3 0.05 0.06 -0.16 -0.04 2.34 2.24 1adwA1 SER 63 H 0.09 0.07 0.20 -0.55 8.46 8.27 1adwA1 SER 63 HA 0.17 0.31 0.69 -0.75 4.49 4.90 1adwA1 SER 63 HB2 0.07 -0.07 0.10 -0.04 3.95 4.02 1adwA1 SER 63 HB3 0.08 -0.01 -0.04 -0.04 3.93 3.92 1adwA1 TYR 64 H 0.26 0.52 0.31 -0.55 8.29 8.84 1adwA1 TYR 64 HA 0.07 0.12 0.80 -0.75 4.56 4.80 1adwA1 TYR 64 HB2 0.11 0.05 -0.15 -0.04 3.06 3.03 1adwA1 TYR 64 HB3 0.22 -0.04 0.06 -0.04 2.98 3.18 1adwA1 TYR 64 HD2 0.09 0.01 -0.10 -0.04 7.15 7.10 1adwA1 TYR 64 HE2 -0.33 -0.00 -0.11 -0.04 6.85 6.37 1adwA1 THR 65 H -0.57 0.20 0.09 -0.55 8.28 7.45 1adwA1 THR 65 HA -0.16 0.26 1.05 -0.75 4.39 4.80 1adwA1 THR 65 HB -0.22 -0.02 0.12 -0.04 4.32 4.16 1adwA1 THR 65 HG23 -0.14 0.00 -0.22 -0.04 1.22 0.82 1adwA1 LEU 66 H -0.13 0.86 0.27 -0.55 8.37 8.82 1adwA1 LEU 66 HA -0.28 0.13 0.86 -0.75 4.35 4.31 1adwA1 LEU 66 HB2 0.02 -0.04 -0.10 -0.04 1.64 1.48 1adwA1 LEU 66 HB3 0.01 0.03 0.11 -0.04 1.64 1.74 1adwA1 LEU 66 HG -0.22 0.01 -0.43 -0.04 1.64 0.96 1adwA1 LEU 66 HD13 -0.53 -0.01 -0.07 -0.04 0.93 0.28 1adwA1 LEU 66 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.63 1adwA1 THR 67 H -0.15 0.20 0.09 -0.55 8.28 7.87 1adwA1 THR 67 HA -0.10 0.30 0.87 -0.75 4.39 4.70 1adwA1 THR 67 HB -0.07 -0.06 0.12 -0.04 4.32 4.28 1adwA1 THR 67 HG23 -0.05 0.02 -0.20 -0.04 1.22 0.95 1adwA1 VAL 68 H -0.13 0.67 0.13 -0.55 8.24 8.36 1adwA1 VAL 68 HA -0.09 0.08 0.80 -0.75 4.13 4.16 1adwA1 VAL 68 HB -0.24 0.08 -0.17 -0.04 2.12 1.74 1adwA1 VAL 68 HG13 -0.74 -0.01 -0.21 -0.04 0.97 -0.03 1adwA1 VAL 68 HG23 -0.16 0.02 -0.02 -0.04 0.95 0.74 1adwA1 THR 69 H 0.09 0.11 0.13 -0.55 8.28 8.06 1adwA1 THR 69 HA 0.02 0.04 0.94 -0.75 4.39 4.64 1adwA1 THR 69 HB 0.05 -0.01 0.11 -0.04 4.32 4.43 1adwA1 THR 69 HG23 0.02 0.00 -0.07 -0.04 1.22 1.13 1adwA1 GLU 70 H 0.15 -0.01 0.10 -0.55 8.60 8.29 1adwA1 GLU 70 HA 0.06 0.12 0.46 -0.75 4.29 4.18 1adwA1 GLU 70 HB2 0.06 -0.05 0.02 -0.04 2.09 2.08 1adwA1 GLU 70 HB3 0.02 0.11 0.05 -0.04 1.99 2.13 1adwA1 GLU 70 HG2 0.06 -0.14 0.03 -0.04 2.34 2.25 1adwA1 GLU 70 HG3 0.02 0.13 -0.08 -0.04 2.34 2.37 1adwA1 PRO 71 HA 0.10 0.15 0.54 -0.51 4.44 4.72 1adwA1 PRO 71 HB2 0.04 0.06 0.08 -0.04 2.28 2.42 1adwA1 PRO 71 HB3 0.04 -0.01 0.07 -0.04 2.02 2.07 1adwA1 PRO 71 HG2 0.02 -0.04 0.10 -0.04 2.03 2.07 1adwA1 PRO 71 HG3 0.02 0.02 0.10 -0.04 2.03 2.12 1adwA1 PRO 71 HD2 0.03 0.03 0.25 -0.04 3.68 3.95 1adwA1 PRO 71 HD3 0.04 0.20 0.20 -0.04 3.65 4.04 1adwA1 GLY 72 H 0.09 0.65 0.31 -0.55 8.43 8.93 1adwA1 GLY 72 HA2 0.03 -0.20 0.35 -0.51 4.01 3.68 1adwA1 GLY 72 HA3 -0.02 0.15 0.83 -0.51 4.01 4.47 1adwA1 LEU 73 H 0.00 -0.00 0.07 -0.55 8.37 7.89 1adwA1 LEU 73 HA 0.15 0.32 0.88 -0.75 4.35 4.95 1adwA1 LEU 73 HB2 0.04 -0.07 -0.05 -0.04 1.64 1.51 1adwA1 LEU 73 HB3 0.09 0.08 -0.13 -0.04 1.64 1.64 1adwA1 LEU 73 HG 0.06 -0.17 -0.12 -0.04 1.64 1.37 1adwA1 LEU 73 HD13 0.06 0.01 -0.13 -0.04 0.93 0.83 1adwA1 LEU 73 HD23 0.14 0.03 -0.11 -0.04 0.89 0.90 1adwA1 TYR 74 H 0.28 0.74 0.34 -0.55 8.29 9.10 1adwA1 TYR 74 HA 0.04 0.30 0.95 -0.75 4.56 5.10 1adwA1 TYR 74 HB2 0.05 -0.09 0.14 -0.04 3.06 3.12 1adwA1 TYR 74 HB3 0.13 0.00 -0.05 -0.04 2.98 3.02 1adwA1 TYR 74 HD2 0.11 0.03 -0.18 -0.04 7.15 7.07 1adwA1 TYR 74 HE2 0.03 0.08 -0.13 -0.04 6.85 6.79 1adwA1 GLY 75 H 0.05 0.74 0.32 -0.55 8.43 9.00 1adwA1 GLY 75 HA2 0.05 0.24 1.07 -0.51 4.01 4.86 1adwA1 GLY 75 HA3 0.02 -0.03 0.43 -0.51 4.01 3.93 1adwA1 VAL 76 H -0.07 0.83 0.41 -0.55 8.24 8.85 1adwA1 VAL 76 HA -0.22 0.19 1.04 -0.75 4.13 4.38 1adwA1 VAL 76 HB -0.45 -0.04 -0.02 -0.04 2.12 1.57 1adwA1 VAL 76 HG13 0.01 -0.00 -0.36 -0.04 0.97 0.58 1adwA1 VAL 76 HG23 -0.63 0.01 -0.21 -0.04 0.95 0.08 1adwA1 LYS 77 H -0.22 0.64 0.37 -0.55 8.42 8.65 1adwA1 LYS 77 HA 0.18 0.28 0.91 -0.75 4.32 4.94 1adwA1 LYS 77 HB2 -0.25 -0.02 0.00 -0.04 1.87 1.56 1adwA1 LYS 77 HB3 -0.36 0.01 -0.21 -0.04 1.79 1.19 1adwA1 LYS 77 HG2 -0.34 0.20 -0.11 -0.04 1.46 1.17 1adwA1 LYS 77 HG3 -0.30 -0.13 -0.46 -0.04 1.46 0.52 1adwA1 LYS 77 HD2 -1.78 -0.02 -0.12 -0.04 1.69 -0.27 1adwA1 LYS 77 HD3 -0.81 -0.01 -0.16 -0.04 1.68 0.66 1adwA1 LYS 77 HE2 -0.35 0.07 -0.14 -0.04 2.99 2.54 1adwA1 LYS 77 HE3 -0.35 -0.06 -0.11 -0.04 2.99 2.43 1adwA1 CYS 78 H 0.21 0.52 0.14 -0.55 8.50 8.82 1adwA1 CYS 78 HA 0.09 0.23 0.76 -0.75 4.58 4.91 1adwA1 CYS 78 HB2 -0.03 0.14 0.05 -0.04 2.97 3.08 1adwA1 CYS 78 HB3 0.13 0.02 0.13 -0.04 2.97 3.20 1adwA1 THR 79 H -0.06 0.18 -0.10 -0.55 8.28 7.76 1adwA1 THR 79 HA -0.09 0.04 0.25 -0.75 4.39 3.83 1adwA1 THR 79 HB -0.08 0.04 0.05 -0.04 4.32 4.29 1adwA1 THR 79 HG23 -0.06 0.01 -0.08 -0.04 1.22 1.04 1adwA1 PRO 80 HA -0.09 0.12 0.61 -0.51 4.44 4.57 1adwA1 PRO 80 HB2 -0.46 0.05 0.05 -0.04 2.28 1.87 1adwA1 PRO 80 HB3 -0.18 0.01 0.10 -0.04 2.02 1.91 1adwA1 PRO 80 HG2 -0.78 0.06 0.03 -0.04 2.03 1.29 1adwA1 PRO 80 HG3 -0.28 0.13 0.06 -0.04 2.03 1.90 1adwA1 PRO 80 HD2 -0.13 -0.05 -0.09 -0.04 3.68 3.37 1adwA1 PRO 80 HD3 -0.13 0.11 0.04 -0.04 3.65 3.63 1adwA1 HIS 81 H -0.08 0.37 -0.32 -0.55 8.41 7.84 1adwA1 HIS 81 HA 0.07 0.20 1.01 -0.75 4.63 5.16 1adwA1 HIS 81 HB2 0.09 0.05 0.03 -0.04 3.26 3.38 1adwA1 HIS 81 HB3 0.07 -0.00 0.12 -0.04 3.20 3.35 1adwA1 HIS 81 HD2 0.03 0.10 -0.19 -0.04 6.97 6.86 1adwA1 HIS 81 HE1 -0.26 0.06 -0.15 -0.04 7.75 7.36 1adwA1 PHE 82 H 0.23 0.37 -0.15 -0.55 8.34 8.24 1adwA1 PHE 82 HA 0.07 0.07 0.34 -0.75 4.62 4.34 1adwA1 PHE 82 HB2 0.01 0.11 0.04 -0.04 3.15 3.27 1adwA1 PHE 82 HB3 0.01 -0.03 0.09 -0.04 3.06 3.10 1adwA1 PHE 82 HD2 0.02 0.01 -0.02 -0.04 7.28 7.25 1adwA1 PHE 82 HE2 0.01 0.04 -0.05 -0.04 7.38 7.34 1adwA1 PHE 82 HZ -0.00 0.06 -0.05 -0.04 7.32 7.29 1adwA1 GLY 83 H 0.13 0.20 -0.17 -0.55 8.43 8.04 1adwA1 GLY 83 HA2 -0.14 -0.01 0.30 -0.51 4.01 3.65 1adwA1 GLY 83 HA3 -0.00 0.08 0.27 -0.51 4.01 3.84 1adwA1 MET 84 H 0.10 0.17 -0.48 -0.55 8.47 7.71 1adwA1 MET 84 HA 0.02 0.09 0.68 -0.75 4.52 4.56 1adwA1 MET 84 HB2 0.08 0.05 0.10 -0.04 2.15 2.34 1adwA1 MET 84 HB3 0.01 0.04 0.16 -0.04 2.03 2.21 1adwA1 MET 84 HG2 0.02 0.01 0.02 -0.04 2.63 2.64 1adwA1 MET 84 HG3 0.06 -0.09 -0.05 -0.04 2.56 2.44 1adwA1 MET 84 HE3 -0.04 0.00 0.01 -0.04 2.10 2.03 1adwA1 GLY 85 H 0.04 0.44 -0.42 -0.55 8.43 7.94 1adwA1 GLY 85 HA2 0.05 -0.08 0.13 -0.51 4.01 3.60 1adwA1 GLY 85 HA3 0.04 0.11 0.38 -0.51 4.01 4.03 1adwA1 MET 86 H 0.17 0.36 -0.08 -0.55 8.47 8.37 1adwA1 MET 86 HA 0.11 0.28 0.54 -0.75 4.52 4.71 1adwA1 MET 86 HB2 0.07 0.09 -0.05 -0.04 2.15 2.22 1adwA1 MET 86 HB3 0.17 -0.17 0.02 -0.04 2.03 2.01 1adwA1 MET 86 HG2 -0.31 -0.10 -0.18 -0.04 2.63 2.00 1adwA1 MET 86 HG3 -0.26 0.02 -0.43 -0.04 2.56 1.85 1adwA1 MET 86 HE3 -0.90 0.01 -0.25 -0.04 2.10 0.92 1adwA1 VAL 87 H 0.24 0.55 0.30 -0.55 8.24 8.78 1adwA1 VAL 87 HA 0.32 0.13 1.07 -0.75 4.13 4.90 1adwA1 VAL 87 HB 0.16 0.08 0.12 -0.04 2.12 2.44 1adwA1 VAL 87 HG13 0.38 -0.05 -0.15 -0.04 0.97 1.11 1adwA1 VAL 87 HG23 0.16 0.06 -0.04 -0.04 0.95 1.08 1adwA1 GLY 88 H -0.04 0.71 0.39 -0.55 8.43 8.95 1adwA1 GLY 88 HA2 0.11 0.25 0.94 -0.51 4.01 4.80 1adwA1 GLY 88 HA3 -0.17 -0.05 0.25 -0.51 4.01 3.53 1adwA1 LEU 89 H 0.09 0.85 0.37 -0.55 8.37 9.13 1adwA1 LEU 89 HA 0.08 0.23 1.08 -0.75 4.35 4.99 1adwA1 LEU 89 HB2 0.14 -0.01 -0.11 -0.04 1.64 1.63 1adwA1 LEU 89 HB3 0.31 0.00 0.10 -0.04 1.64 2.00 1adwA1 LEU 89 HG 0.22 -0.02 -0.32 -0.04 1.64 1.48 1adwA1 LEU 89 HD13 0.11 0.03 -0.12 -0.04 0.93 0.90 1adwA1 LEU 89 HD23 0.18 0.01 -0.21 -0.04 0.89 0.83 1adwA1 VAL 90 H 0.09 0.73 0.33 -0.55 8.24 8.84 1adwA1 VAL 90 HA -0.24 0.20 1.02 -0.75 4.13 4.36 1adwA1 VAL 90 HB -0.05 -0.05 0.08 -0.04 2.12 2.06 1adwA1 VAL 90 HG13 -0.28 -0.00 -0.21 -0.04 0.97 0.44 1adwA1 VAL 90 HG23 -0.02 0.01 -0.24 -0.04 0.95 0.66 1adwA1 GLN 91 H -0.30 0.68 0.31 -0.55 8.47 8.61 1adwA1 GLN 91 HA 0.09 0.15 1.01 -0.75 4.36 4.86 1adwA1 GLN 91 HB2 0.22 -0.04 -0.04 -0.04 2.15 2.25 1adwA1 GLN 91 HB3 0.00 -0.02 0.20 -0.04 2.02 2.16 1adwA1 GLN 91 HG2 0.07 0.23 -0.36 -0.04 2.40 2.29 1adwA1 GLN 91 HG3 0.11 -0.10 -0.11 -0.04 2.39 2.25 1adwA1 GLN 91 HE21 0.09 -0.15 0.04 -0.04 6.97 6.91 1adwA1 GLN 91 HE22 0.07 0.51 0.05 -0.04 7.69 8.27 1adwA1 VAL 92 H 0.12 0.69 0.19 -0.55 8.24 8.69 1adwA1 VAL 92 HA -0.03 0.27 0.78 -0.75 4.13 4.39 1adwA1 VAL 92 HB 0.19 0.01 0.15 -0.04 2.12 2.42 1adwA1 VAL 92 HG13 0.02 -0.02 -0.53 -0.04 0.97 0.41 1adwA1 VAL 92 HG23 -0.11 -0.02 -0.28 -0.04 0.95 0.50 1adwA1 GLY 93 H 0.00 0.54 0.24 -0.55 8.43 8.67 1adwA1 GLY 93 HA2 0.02 -0.00 0.38 -0.51 4.01 3.90 1adwA1 GLY 93 HA3 0.03 0.07 0.50 -0.51 4.01 4.10 1adwA1 ASP 94 H 0.02 0.07 0.13 -0.55 8.40 8.08 1adwA1 ASP 94 HA 0.04 0.15 0.63 -0.75 4.63 4.69 1adwA1 ASP 94 HB2 0.02 -0.02 0.11 -0.04 2.71 2.78 1adwA1 ASP 94 HB3 0.02 0.01 -0.00 -0.04 2.70 2.69 1adwA1 ALA 95 H 0.03 0.09 0.09 -0.55 8.40 8.07 1adwA1 ALA 95 HA 0.03 0.04 0.33 -0.75 4.34 3.98 1adwA1 ALA 95 HB3 0.02 0.02 -0.01 -0.04 1.41 1.39 1adwA1 PRO 96 HA 0.03 0.06 0.37 -0.51 4.44 4.39 1adwA1 PRO 96 HB2 0.04 -0.07 0.01 -0.04 2.28 2.22 1adwA1 PRO 96 HB3 0.05 -0.06 -0.06 -0.04 2.02 1.90 1adwA1 PRO 96 HG2 0.07 0.05 -0.05 -0.04 2.03 2.06 1adwA1 PRO 96 HG3 0.07 0.19 -0.16 -0.04 2.03 2.08 1adwA1 PRO 96 HD2 0.04 0.09 0.08 -0.04 3.68 3.84 1adwA1 PRO 96 HD3 0.05 0.05 -0.01 -0.04 3.65 3.70 1adwA1 GLU 97 H 0.01 0.19 0.22 -0.55 8.60 8.48 1adwA1 GLU 97 HA 0.01 0.14 0.48 -0.75 4.29 4.17 1adwA1 GLU 97 HB2 0.00 0.10 0.17 -0.04 2.09 2.33 1adwA1 GLU 97 HB3 -0.00 -0.03 0.14 -0.04 1.99 2.05 1adwA1 GLU 97 HG2 -0.00 -0.03 -0.04 -0.04 2.34 2.22 1adwA1 GLU 97 HG3 0.00 0.01 0.11 -0.04 2.34 2.42 1adwA1 ASN 98 H 0.00 0.03 -0.13 -0.55 8.53 7.88 1adwA1 ASN 98 HA -0.00 0.22 0.81 -0.75 4.76 5.03 1adwA1 ASN 98 HB2 -0.02 0.02 0.21 -0.04 2.88 3.05 1adwA1 ASN 98 HB3 -0.03 0.07 0.06 -0.04 2.79 2.85 1adwA1 ASN 98 HD21 -0.08 0.47 -0.16 -0.04 7.03 7.21 1adwA1 ASN 98 HD22 -0.06 0.13 -0.20 -0.04 7.74 7.56 1adwA1 LEU 99 H 0.01 0.43 -0.52 -0.55 8.37 7.75 1adwA1 LEU 99 HA 0.03 0.04 0.24 -0.75 4.35 3.90 1adwA1 LEU 99 HB2 0.02 0.09 0.05 -0.04 1.64 1.76 1adwA1 LEU 99 HB3 0.01 0.03 0.03 -0.04 1.64 1.67 1adwA1 LEU 99 HG 0.01 -0.03 -0.26 -0.04 1.64 1.32 1adwA1 LEU 99 HD13 0.02 0.00 -0.00 -0.04 0.93 0.92 1adwA1 LEU 99 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1adwA1 ASP 100 H 0.01 0.18 -0.24 -0.55 8.40 7.79 1adwA1 ASP 100 HA 0.01 0.13 0.48 -0.75 4.63 4.50 1adwA1 ASP 100 HB2 0.00 0.02 0.05 -0.04 2.71 2.75 1adwA1 ASP 100 HB3 0.00 0.04 -0.03 -0.04 2.70 2.67 1adwA1 ALA 101 H 0.00 0.28 -0.30 -0.55 8.40 7.84 1adwA1 ALA 101 HA 0.00 0.06 0.43 -0.75 4.34 4.08 1adwA1 ALA 101 HB3 -0.00 0.06 0.14 -0.04 1.41 1.56 1adwA1 ALA 102 H 0.01 0.35 -0.13 -0.55 8.40 8.09 1adwA1 ALA 102 HA 0.03 0.02 0.27 -0.75 4.34 3.90 1adwA1 ALA 102 HB3 0.03 0.03 0.01 -0.04 1.41 1.45 1adwA1 LYS 103 H 0.02 0.30 -0.29 -0.55 8.42 7.90 1adwA1 LYS 103 HA 0.02 0.07 0.40 -0.75 4.32 4.05 1adwA1 LYS 103 HB2 0.01 0.01 0.07 -0.04 1.87 1.91 1adwA1 LYS 103 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.72 1adwA1 LYS 103 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 1adwA1 LYS 103 HG3 0.01 0.19 0.03 -0.04 1.46 1.66 1adwA1 LYS 103 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.54 1adwA1 LYS 103 HD3 0.01 -0.07 -0.13 -0.04 1.68 1.44 1adwA1 LYS 103 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1adwA1 LYS 103 HE3 0.00 0.02 -0.03 -0.04 2.99 2.93 1adwA1 THR 104 H 0.01 0.24 -0.42 -0.55 8.28 7.56 1adwA1 THR 104 HA 0.01 0.22 0.97 -0.75 4.39 4.83 1adwA1 THR 104 HB 0.01 -0.09 0.08 -0.04 4.32 4.28 1adwA1 THR 104 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.04 1adwA1 ALA 105 H 0.02 0.37 -0.11 -0.55 8.40 8.13 1adwA1 ALA 105 HA 0.02 -0.10 0.40 -0.75 4.34 3.90 1adwA1 ALA 105 HB3 0.03 0.02 -0.02 -0.04 1.41 1.40 1adwA1 LYS 106 H 0.02 0.03 0.19 -0.55 8.42 8.11 1adwA1 LYS 106 HA 0.01 0.10 0.52 -0.75 4.32 4.19 1adwA1 LYS 106 HB2 0.01 0.02 0.17 -0.04 1.87 2.03 1adwA1 LYS 106 HB3 0.02 -0.06 0.09 -0.04 1.79 1.80 1adwA1 LYS 106 HG2 -0.00 0.05 0.05 -0.04 1.46 1.52 1adwA1 LYS 106 HG3 0.00 -0.04 0.01 -0.04 1.46 1.40 1adwA1 LYS 106 HD2 -0.01 0.07 -0.14 -0.04 1.69 1.57 1adwA1 LYS 106 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.55 1adwA1 LYS 106 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 1adwA1 LYS 106 HE3 0.02 -0.01 -0.22 -0.04 2.99 2.74 1adwA1 MET 107 H -0.02 0.29 0.19 -0.55 8.47 8.38 1adwA1 MET 107 HA -0.03 0.07 0.45 -0.75 4.52 4.26 1adwA1 MET 107 HB2 -0.21 -0.04 0.01 -0.04 2.15 1.87 1adwA1 MET 107 HB3 0.16 0.09 -0.20 -0.04 2.03 2.04 1adwA1 MET 107 HG2 0.03 0.27 -0.31 -0.04 2.63 2.58 1adwA1 MET 107 HG3 -0.04 -0.08 -0.22 -0.04 2.56 2.19 1adwA1 MET 107 HE3 0.13 0.00 -0.21 -0.04 2.10 1.98 1adwA1 PRO 108 HA -0.14 0.05 0.48 -0.51 4.44 4.31 1adwA1 PRO 108 HB2 -0.40 -0.03 0.02 -0.04 2.28 1.82 1adwA1 PRO 108 HB3 -0.21 0.06 0.11 -0.04 2.02 1.94 1adwA1 PRO 108 HG2 -0.80 -0.00 -0.09 -0.04 2.03 1.09 1adwA1 PRO 108 HG3 -0.26 0.07 0.05 -0.04 2.03 1.85 1adwA1 PRO 108 HD2 -1.28 0.12 0.12 -0.04 3.68 2.59 1adwA1 PRO 108 HD3 -0.34 0.17 0.14 -0.04 3.65 3.59 1adwA1 LYS 109 H -0.08 0.14 0.21 -0.55 8.42 8.14 1adwA1 LYS 109 HA -0.05 0.13 0.27 -0.75 4.32 3.91 1adwA1 LYS 109 HB2 -0.03 0.05 0.08 -0.04 1.87 1.93 1adwA1 LYS 109 HB3 -0.04 0.04 0.18 -0.04 1.79 1.93 1adwA1 LYS 109 HG2 -0.04 -0.04 0.15 -0.04 1.46 1.48 1adwA1 LYS 109 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 1adwA1 LYS 109 HD2 -0.02 0.01 0.05 -0.04 1.69 1.69 1adwA1 LYS 109 HD3 -0.02 0.01 0.03 -0.04 1.68 1.67 1adwA1 LYS 109 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1adwA1 LYS 109 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1adwA1 LYS 110 H -0.06 0.14 -0.09 -0.55 8.42 7.85 1adwA1 LYS 110 HA -0.02 0.07 0.42 -0.75 4.32 4.03 1adwA1 LYS 110 HB2 -0.03 0.10 -0.05 -0.04 1.87 1.85 1adwA1 LYS 110 HB3 -0.01 0.11 -0.11 -0.04 1.79 1.74 1adwA1 LYS 110 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1adwA1 LYS 110 HG3 -0.03 -0.09 0.08 -0.04 1.46 1.38 1adwA1 LYS 110 HD2 -0.01 0.09 0.11 -0.04 1.69 1.84 1adwA1 LYS 110 HD3 -0.00 0.09 0.01 -0.04 1.68 1.74 1adwA1 LYS 110 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1adwA1 LYS 110 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.94 1adwA1 ALA 111 H -0.13 0.17 -0.19 -0.55 8.40 7.70 1adwA1 ALA 111 HA 0.03 0.09 0.42 -0.75 4.34 4.13 1adwA1 ALA 111 HB3 -0.19 0.07 0.04 -0.04 1.41 1.29 1adwA1 ARG 112 H -0.07 0.50 -0.26 -0.55 8.46 8.08 1adwA1 ARG 112 HA 0.01 0.06 0.38 -0.75 4.34 4.04 1adwA1 ARG 112 HB2 -0.03 0.01 -0.09 -0.04 1.90 1.74 1adwA1 ARG 112 HB3 -0.03 0.07 0.04 -0.04 1.80 1.83 1adwA1 ARG 112 HG2 -0.01 0.00 -0.02 -0.04 1.67 1.60 1adwA1 ARG 112 HG3 -0.01 -0.03 -0.11 -0.04 1.67 1.48 1adwA1 ARG 112 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1adwA1 ARG 112 HD3 0.01 -0.13 0.17 -0.04 3.22 3.23 1adwA1 GLU 113 H -0.01 0.53 -0.14 -0.55 8.60 8.43 1adwA1 GLU 113 HA 0.00 0.02 0.41 -0.75 4.29 3.96 1adwA1 GLU 113 HB2 0.00 0.14 0.20 -0.04 2.09 2.39 1adwA1 GLU 113 HB3 0.00 -0.05 0.04 -0.04 1.99 1.95 1adwA1 GLU 113 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.28 1adwA1 GLU 113 HG3 -0.01 0.21 0.09 -0.04 2.34 2.59 1adwA1 ARG 114 H 0.02 0.49 -0.14 -0.55 8.46 8.29 1adwA1 ARG 114 HA 0.04 0.03 0.62 -0.75 4.34 4.27 1adwA1 ARG 114 HB2 0.07 0.09 0.25 -0.04 1.90 2.26 1adwA1 ARG 114 HB3 0.08 -0.02 0.10 -0.04 1.80 1.92 1adwA1 ARG 114 HG2 0.04 -0.08 0.06 -0.04 1.67 1.65 1adwA1 ARG 114 HG3 0.03 0.06 0.11 -0.04 1.67 1.83 1adwA1 ARG 114 HD2 0.07 0.35 0.19 -0.04 3.22 3.79 1adwA1 ARG 114 HD3 0.07 -0.09 0.09 -0.04 3.22 3.26 1adwA1 MET 115 H 0.05 0.61 -0.09 -0.55 8.47 8.50 1adwA1 MET 115 HA 0.08 -0.00 0.35 -0.75 4.52 4.19 1adwA1 MET 115 HB2 0.08 0.07 0.09 -0.04 2.15 2.35 1adwA1 MET 115 HB3 0.05 0.10 0.14 -0.04 2.03 2.27 1adwA1 MET 115 HG2 0.07 0.02 -0.03 -0.04 2.63 2.64 1adwA1 MET 115 HG3 0.05 0.03 -0.14 -0.04 2.56 2.46 1adwA1 MET 115 HE3 0.08 0.00 -0.03 -0.04 2.10 2.12 1adwA1 ASP 116 H 0.02 0.54 -0.22 -0.55 8.40 8.19 1adwA1 ASP 116 HA 0.01 0.01 0.31 -0.75 4.63 4.21 1adwA1 ASP 116 HB2 0.01 0.15 0.11 -0.04 2.71 2.94 1adwA1 ASP 116 HB3 0.00 -0.07 -0.06 -0.04 2.70 2.53 1adwA1 ALA 117 H 0.02 0.36 -0.33 -0.55 8.40 7.90 1adwA1 ALA 117 HA -0.01 0.02 0.51 -0.75 4.34 4.10 1adwA1 ALA 117 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 1adwA1 GLU 118 H 0.03 0.50 -0.20 -0.55 8.60 8.38 1adwA1 GLU 118 HA -0.04 0.00 0.43 -0.75 4.29 3.93 1adwA1 GLU 118 HB2 0.08 0.15 0.15 -0.04 2.09 2.43 1adwA1 GLU 118 HB3 0.16 -0.08 -0.00 -0.04 1.99 2.03 1adwA1 GLU 118 HG2 0.14 -0.13 -0.11 -0.04 2.34 2.20 1adwA1 GLU 118 HG3 0.08 0.06 0.02 -0.04 2.34 2.46 1adwA1 LEU 119 H -0.00 0.61 -0.10 -0.55 8.37 8.33 1adwA1 LEU 119 HA -0.02 -0.04 0.33 -0.75 4.35 3.87 1adwA1 LEU 119 HB2 -0.01 0.13 0.10 -0.04 1.64 1.82 1adwA1 LEU 119 HB3 -0.01 -0.07 -0.00 -0.04 1.64 1.52 1adwA1 LEU 119 HG 0.04 0.17 -0.07 -0.04 1.64 1.73 1adwA1 LEU 119 HD13 0.02 0.00 -0.26 -0.04 0.93 0.65 1adwA1 LEU 119 HD23 0.05 -0.04 -0.07 -0.04 0.89 0.79 1adwA1 ALA 120 H -0.07 0.34 -0.60 -0.55 8.40 7.51 1adwA1 ALA 120 HA -0.07 0.03 0.40 -0.75 4.34 3.95 1adwA1 ALA 120 HB3 -0.06 0.05 0.10 -0.04 1.41 1.46 1adwA1 GLN 121 H -0.32 0.49 -0.53 -0.55 8.47 7.56 1adwA1 GLN 121 HA -0.24 0.13 0.76 -0.75 4.36 4.26 1adwA1 GLN 121 HB2 -1.17 0.18 0.06 -0.04 2.15 1.19 1adwA1 GLN 121 HB3 -0.88 -0.09 0.08 -0.04 2.02 1.08 1adwA1 GLN 121 HG2 -0.17 -0.01 -0.01 -0.04 2.40 2.16 1adwA1 GLN 121 HG3 -0.22 0.10 -0.03 -0.04 2.39 2.20 1adwA1 GLN 121 HE21 0.12 -0.05 0.01 -0.04 6.97 7.02 1adwA1 GLN 121 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1adwA1 VAL 122 H -0.21 0.43 -0.31 -0.55 8.24 7.59 1adwA1 VAL 122 HA -0.00 -0.01 0.46 -0.75 4.13 3.82 1adwA1 VAL 122 HB -0.03 0.25 0.15 -0.04 2.12 2.45 1adwA1 VAL 122 HG13 0.05 -0.05 -0.19 -0.04 0.97 0.74 1adwA1 VAL 122 HG23 0.07 -0.02 -0.02 -0.04 0.95 0.95 1adwA1 ASN 123 H 0.10 0.14 0.08 -0.55 8.53 8.31 1adwA1 ASN 123 HA 0.06 -0.00 0.20 -0.75 4.76 4.26 1adwA1 ASN 123 HB2 0.02 0.23 -0.15 -0.04 2.88 2.93 1adwA1 ASN 123 HB3 0.02 0.01 0.13 -0.04 2.79 2.90 1adwA1 ASN 123 HD21 0.03 -0.11 0.06 -0.04 7.03 6.96 1adwA1 ASN 123 HD22 0.02 0.10 -0.07 -0.04 7.74 7.75