============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 12 1.040 3.299 -10.038 0.757 -99.200 -91.000 TRP6 12 1.020 3.277 -7.706 0.404 -99.200 -91.000 TYR 22 0.840 8.294 -4.182 4.637 -99.200 -91.000 TRP 27 1.040 -1.583 -4.006 12.062 -99.200 -91.000 TRP6 27 1.020 -3.153 -4.511 10.376 -99.200 -91.000 PHE 35 1.000 -3.606 -1.954 6.243 -99.200 -91.000 TRP 39 1.040 0.059 6.461 -2.885 -99.200 -91.000 TRP6 39 1.020 -0.595 4.196 -2.829 -99.200 -91.000 HIS 41 0.900 8.230 9.008 -6.549 -99.200 -91.000 TYR 47 0.840 15.217 7.199 -2.716 -99.200 -91.000 PHE 56 1.000 5.332 0.153 -2.452 -99.200 -91.000 TRP 59 1.040 2.806 -6.775 -4.904 -99.200 -91.000 TRP6 59 1.020 0.965 -7.999 -4.080 -99.200 -91.000 PHE 62 1.000 3.330 -13.384 -1.591 -99.200 -91.000 PHE 66 1.000 12.977 -8.173 -10.773 -99.200 -91.000 TRP 78 1.040 9.021 -4.068 -8.139 -99.200 -91.000 TRP6 78 1.020 11.078 -3.114 -7.485 -99.200 -91.000 PHE 92 1.000 -7.493 -5.368 2.077 -99.200 -91.000 TYR 107 0.840 -1.618 8.774 7.021 -99.200 -91.000 TYR 110 0.840 -6.912 1.403 0.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dllA5 GLY 1 HA2 0.03 -0.03 0.05 -0.51 4.01 3.54 2dllA5 GLY 1 HA3 0.03 -0.02 0.12 -0.51 4.01 3.64 2dllA5 SER 2 H 0.02 0.10 0.06 -0.55 8.46 8.09 2dllA5 SER 2 HA 0.02 0.13 0.60 -0.75 4.49 4.49 2dllA5 SER 2 HB2 0.01 0.01 0.07 -0.04 3.95 4.01 2dllA5 SER 2 HB3 0.01 -0.05 0.13 -0.04 3.93 3.98 2dllA5 SER 3 H 0.02 0.10 0.04 -0.55 8.46 8.08 2dllA5 SER 3 HA 0.02 0.21 0.80 -0.75 4.49 4.76 2dllA5 SER 3 HB2 0.01 -0.01 0.02 -0.04 3.95 3.93 2dllA5 SER 3 HB3 0.01 0.05 -0.11 -0.04 3.93 3.85 2dllA5 GLY 4 H 0.02 0.12 0.10 -0.55 8.43 8.13 2dllA5 GLY 4 HA2 0.03 0.01 0.31 -0.51 4.01 3.86 2dllA5 GLY 4 HA3 0.03 0.08 0.56 -0.51 4.01 4.17 2dllA5 SER 5 H 0.04 0.24 0.22 -0.55 8.46 8.41 2dllA5 SER 5 HA 0.07 0.14 0.57 -0.75 4.49 4.52 2dllA5 SER 5 HB2 0.12 -0.03 -0.07 -0.04 3.95 3.93 2dllA5 SER 5 HB3 0.17 0.00 -0.01 -0.04 3.93 4.05 2dllA5 SER 6 H 0.09 0.21 0.12 -0.55 8.46 8.34 2dllA5 SER 6 HA -0.02 0.19 0.89 -0.75 4.49 4.80 2dllA5 SER 6 HB2 0.03 -0.01 -0.01 -0.04 3.95 3.92 2dllA5 SER 6 HB3 -0.01 0.04 0.01 -0.04 3.93 3.92 2dllA5 GLY 7 H -0.16 0.18 0.14 -0.55 8.43 8.04 2dllA5 GLY 7 HA2 -0.51 0.02 0.33 -0.51 4.01 3.34 2dllA5 GLY 7 HA3 -0.29 0.07 0.39 -0.51 4.01 3.68 2dllA5 LYS 8 H 0.47 0.17 0.19 -0.55 8.42 8.69 2dllA5 LYS 8 HA 0.16 0.09 0.78 -0.75 4.32 4.61 2dllA5 LYS 8 HB2 0.23 0.03 0.14 -0.04 1.87 2.23 2dllA5 LYS 8 HB3 0.18 -0.21 0.03 -0.04 1.79 1.76 2dllA5 LYS 8 HG2 0.09 0.23 -0.63 -0.04 1.46 1.11 2dllA5 LYS 8 HG3 0.11 -0.04 -0.03 -0.04 1.46 1.45 2dllA5 LYS 8 HD2 0.09 -0.05 0.20 -0.04 1.69 1.90 2dllA5 LYS 8 HD3 0.06 0.04 0.02 -0.04 1.68 1.76 2dllA5 LYS 8 HE2 0.08 0.06 0.02 -0.04 2.99 3.10 2dllA5 LYS 8 HE3 0.11 -0.16 0.04 -0.04 2.99 2.94 2dllA5 LEU 9 H 0.25 0.22 0.12 -0.55 8.37 8.41 2dllA5 LEU 9 HA 0.61 0.11 0.54 -0.75 4.35 4.87 2dllA5 LEU 9 HB2 0.35 0.06 0.04 -0.04 1.64 2.05 2dllA5 LEU 9 HB3 0.08 0.01 0.10 -0.04 1.64 1.78 2dllA5 LEU 9 HG 0.05 -0.01 -0.35 -0.04 1.64 1.29 2dllA5 LEU 9 HD13 -0.52 0.00 -0.04 -0.04 0.93 0.34 2dllA5 LEU 9 HD23 -0.33 0.02 -0.18 -0.04 0.89 0.36 2dllA5 ARG 10 H 0.12 0.09 0.01 -0.55 8.46 8.13 2dllA5 ARG 10 HA 0.29 0.10 0.29 -0.75 4.34 4.27 2dllA5 ARG 10 HB2 0.15 0.04 0.10 -0.04 1.90 2.14 2dllA5 ARG 10 HB3 0.17 -0.10 0.09 -0.04 1.80 1.92 2dllA5 ARG 10 HG2 0.19 0.00 -0.17 -0.04 1.67 1.65 2dllA5 ARG 10 HG3 0.35 0.03 -0.10 -0.04 1.67 1.92 2dllA5 ARG 10 HD2 0.34 0.04 -0.03 -0.04 3.22 3.53 2dllA5 ARG 10 HD3 0.17 -0.02 -0.01 -0.04 3.22 3.32 2dllA5 GLN 11 H 0.20 0.06 -0.26 -0.55 8.47 7.93 2dllA5 GLN 11 HA 0.13 0.11 0.43 -0.75 4.36 4.27 2dllA5 GLN 11 HB2 0.12 0.03 0.04 -0.04 2.15 2.31 2dllA5 GLN 11 HB3 0.17 -0.02 0.07 -0.04 2.02 2.19 2dllA5 GLN 11 HG2 0.09 0.04 -0.05 -0.04 2.40 2.43 2dllA5 GLN 11 HG3 0.07 0.02 -0.34 -0.04 2.39 2.10 2dllA5 GLN 11 HE21 0.04 -0.11 -0.04 -0.04 6.97 6.82 2dllA5 GLN 11 HE22 0.03 0.05 -0.05 -0.04 7.69 7.68 2dllA5 TRP 12 H 0.31 0.22 -0.14 -0.55 7.97 7.82 2dllA5 TRP 12 HA -0.17 0.01 0.32 -0.75 4.62 4.03 2dllA5 TRP 12 HB2 -0.25 0.12 0.22 -0.04 3.23 3.27 2dllA5 TRP 12 HB3 0.11 -0.09 0.29 -0.04 3.23 3.49 2dllA5 TRP 12 HD1 -1.55 0.01 -0.02 -0.04 7.22 5.62 2dllA5 TRP 12 HE1 -0.29 0.03 -0.15 -0.04 10.20 9.75 2dllA5 TRP 12 HE3 0.03 -0.02 -0.03 -0.04 7.59 7.54 2dllA5 TRP 12 HZ2 0.01 0.00 -0.08 -0.04 7.44 7.33 2dllA5 TRP 12 HZ3 -0.27 -0.02 -0.07 -0.04 7.13 6.73 2dllA5 TRP 12 HH2 -0.20 0.03 -0.10 -0.04 7.19 6.88 2dllA5 LEU 13 H 0.48 0.67 -0.11 -0.55 8.37 8.86 2dllA5 LEU 13 HA -0.49 -0.03 0.37 -0.75 4.35 3.45 2dllA5 LEU 13 HB2 0.32 -0.03 0.05 -0.04 1.64 1.94 2dllA5 LEU 13 HB3 0.13 0.09 0.07 -0.04 1.64 1.89 2dllA5 LEU 13 HG -0.33 -0.01 -0.22 -0.04 1.64 1.03 2dllA5 LEU 13 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 2dllA5 LEU 13 HD23 0.30 -0.00 -0.11 -0.04 0.89 1.04 2dllA5 ILE 14 H 0.06 0.47 -0.04 -0.55 8.25 8.19 2dllA5 ILE 14 HA 0.06 -0.04 0.34 -0.75 4.18 3.78 2dllA5 ILE 14 HB 0.11 0.08 0.19 -0.04 1.89 2.24 2dllA5 ILE 14 HG12 0.37 -0.02 0.07 -0.04 1.49 1.87 2dllA5 ILE 14 HG13 0.20 0.11 0.21 -0.04 1.21 1.69 2dllA5 ILE 14 HG23 0.19 -0.01 -0.03 -0.04 0.93 1.04 2dllA5 ILE 14 HD13 0.18 -0.07 -0.07 -0.04 0.88 0.89 2dllA5 ASP 15 H -0.08 0.74 -0.38 -0.55 8.40 8.12 2dllA5 ASP 15 HA -0.03 -0.02 0.42 -0.75 4.63 4.25 2dllA5 ASP 15 HB2 -0.09 0.02 0.01 -0.04 2.71 2.61 2dllA5 ASP 15 HB3 -0.28 0.10 0.07 -0.04 2.70 2.55 2dllA5 GLN 16 H -0.41 0.56 0.01 -0.55 8.47 8.09 2dllA5 GLN 16 HA -0.15 -0.02 0.48 -0.75 4.36 3.92 2dllA5 GLN 16 HB2 -0.57 0.08 0.16 -0.04 2.15 1.78 2dllA5 GLN 16 HB3 -0.29 -0.12 0.07 -0.04 2.02 1.64 2dllA5 GLN 16 HG2 -1.46 0.26 0.04 -0.04 2.40 1.20 2dllA5 GLN 16 HG3 -1.45 -0.08 -0.00 -0.04 2.39 0.81 2dllA5 GLN 16 HE21 -0.97 0.33 0.06 -0.04 6.97 6.35 2dllA5 GLN 16 HE22 -0.42 -0.05 -0.07 -0.04 7.69 7.11 2dllA5 ILE 17 H -0.30 0.58 -0.13 -0.55 8.25 7.85 2dllA5 ILE 17 HA -0.31 0.06 0.32 -0.75 4.18 3.50 2dllA5 ILE 17 HB -0.67 0.11 0.03 -0.04 1.89 1.32 2dllA5 ILE 17 HG12 -0.78 -0.06 -0.17 -0.04 1.49 0.44 2dllA5 ILE 17 HG13 -0.57 0.08 -0.10 -0.04 1.21 0.58 2dllA5 ILE 17 HG23 -1.82 -0.02 -0.30 -0.04 0.93 -1.26 2dllA5 ILE 17 HD13 -1.83 -0.03 -0.31 -0.04 0.88 -1.33 2dllA5 ASP 18 H 0.18 0.62 -0.05 -0.55 8.40 8.59 2dllA5 ASP 18 HA 0.45 -0.02 0.35 -0.75 4.63 4.66 2dllA5 ASP 18 HB2 0.23 0.11 0.16 -0.04 2.71 3.17 2dllA5 ASP 18 HB3 0.07 0.02 0.10 -0.04 2.70 2.86 2dllA5 SER 19 H -0.00 0.40 -0.22 -0.55 8.46 8.09 2dllA5 SER 19 HA -0.02 -0.01 0.38 -0.75 4.49 4.09 2dllA5 SER 19 HB2 -0.09 -0.08 0.02 -0.04 3.95 3.76 2dllA5 SER 19 HB3 -0.06 -0.01 0.13 -0.04 3.93 3.95 2dllA5 GLY 20 H -0.04 0.37 -0.24 -0.55 8.43 7.98 2dllA5 GLY 20 HA2 -0.04 0.18 0.37 -0.51 4.01 4.01 2dllA5 GLY 20 HA3 -0.02 0.06 0.50 -0.51 4.01 4.04 2dllA5 LYS 21 H -0.14 0.10 -0.08 -0.55 8.42 7.75 2dllA5 LYS 21 HA -0.18 0.10 0.43 -0.75 4.32 3.91 2dllA5 LYS 21 HB2 -0.93 -0.04 0.03 -0.04 1.87 0.88 2dllA5 LYS 21 HB3 -0.40 -0.03 0.03 -0.04 1.79 1.35 2dllA5 LYS 21 HG2 -0.17 0.09 -0.12 -0.04 1.46 1.22 2dllA5 LYS 21 HG3 -0.22 0.02 0.04 -0.04 1.46 1.27 2dllA5 LYS 21 HD2 -0.28 -0.03 -0.01 -0.04 1.69 1.33 2dllA5 LYS 21 HD3 -0.16 -0.00 -0.02 -0.04 1.68 1.47 2dllA5 LYS 21 HE2 -0.10 0.02 -0.00 -0.04 2.99 2.87 2dllA5 LYS 21 HE3 -0.13 0.03 0.01 -0.04 2.99 2.86 2dllA5 TYR 22 H -0.10 0.06 -0.03 -0.55 8.29 7.67 2dllA5 TYR 22 HA -0.04 0.13 0.71 -0.75 4.56 4.61 2dllA5 TYR 22 HB2 -0.10 0.00 0.04 -0.04 3.06 2.96 2dllA5 TYR 22 HB3 -0.04 0.03 0.12 -0.04 2.98 3.05 2dllA5 TYR 22 HD2 -0.11 0.07 0.02 -0.04 7.15 7.09 2dllA5 TYR 22 HE2 -0.16 0.02 -0.21 -0.04 6.85 6.46 2dllA5 PRO 23 HA 0.02 0.13 0.40 -0.51 4.44 4.48 2dllA5 PRO 23 HB2 0.05 0.01 -0.01 -0.04 2.28 2.29 2dllA5 PRO 23 HB3 0.03 0.05 0.10 -0.04 2.02 2.15 2dllA5 PRO 23 HG2 0.09 0.02 0.09 -0.04 2.03 2.19 2dllA5 PRO 23 HG3 0.06 -0.01 0.06 -0.04 2.03 2.09 2dllA5 PRO 23 HD2 0.15 0.06 0.23 -0.04 3.68 4.09 2dllA5 PRO 23 HD3 0.04 0.21 0.22 -0.04 3.65 4.08 2dllA5 GLY 24 H 0.01 0.16 0.07 -0.55 8.43 8.11 2dllA5 GLY 24 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.81 2dllA5 GLY 24 HA3 0.04 0.08 0.52 -0.51 4.01 4.15 2dllA5 LEU 25 H 0.01 0.35 -0.97 -0.55 8.37 7.21 2dllA5 LEU 25 HA -0.04 0.22 0.58 -0.75 4.35 4.36 2dllA5 LEU 25 HB2 -0.05 -0.03 0.03 -0.04 1.64 1.55 2dllA5 LEU 25 HB3 -0.05 0.09 0.10 -0.04 1.64 1.75 2dllA5 LEU 25 HG -0.32 -0.02 -0.17 -0.04 1.64 1.09 2dllA5 LEU 25 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.71 2dllA5 LEU 25 HD23 -0.25 -0.03 -0.28 -0.04 0.89 0.29 2dllA5 VAL 26 H -0.09 0.34 0.41 -0.55 8.24 8.36 2dllA5 VAL 26 HA -0.15 0.21 0.69 -0.75 4.13 4.13 2dllA5 VAL 26 HB 0.01 0.02 -0.01 -0.04 2.12 2.10 2dllA5 VAL 26 HG13 -0.03 0.06 -0.26 -0.04 0.97 0.70 2dllA5 VAL 26 HG23 -0.04 0.04 -0.11 -0.04 0.95 0.80 2dllA5 TRP 27 H 0.10 0.23 0.11 -0.55 7.97 7.87 2dllA5 TRP 27 HA 0.14 0.07 0.75 -0.75 4.62 4.83 2dllA5 TRP 27 HB2 0.01 0.05 0.21 -0.04 3.23 3.46 2dllA5 TRP 27 HB3 0.04 -0.05 0.13 -0.04 3.23 3.30 2dllA5 TRP 27 HD1 -0.03 0.10 -0.04 -0.04 7.22 7.20 2dllA5 TRP 27 HE1 -0.10 0.01 -0.17 -0.04 10.20 9.90 2dllA5 TRP 27 HE3 0.16 0.10 -0.56 -0.04 7.59 7.25 2dllA5 TRP 27 HZ2 -0.22 0.04 0.09 -0.04 7.44 7.30 2dllA5 TRP 27 HZ3 0.19 0.03 -0.64 -0.04 7.13 6.67 2dllA5 TRP 27 HH2 -0.28 -0.05 -0.03 -0.04 7.19 6.79 2dllA5 GLU 28 H 0.29 0.48 0.35 -0.55 8.60 9.17 2dllA5 GLU 28 HA 0.09 0.09 0.36 -0.75 4.29 4.08 2dllA5 GLU 28 HB2 0.13 -0.09 -0.09 -0.04 2.09 2.00 2dllA5 GLU 28 HB3 0.07 -0.01 0.01 -0.04 1.99 2.02 2dllA5 GLU 28 HG2 0.05 0.07 -0.11 -0.04 2.34 2.30 2dllA5 GLU 28 HG3 0.08 -0.07 -0.31 -0.04 2.34 2.01 2dllA5 ASN 29 H 0.25 0.15 -0.21 -0.55 8.53 8.18 2dllA5 ASN 29 HA 0.07 0.29 0.86 -0.75 4.76 5.22 2dllA5 ASN 29 HB2 0.03 -0.15 0.19 -0.04 2.88 2.91 2dllA5 ASN 29 HB3 0.06 0.14 -0.05 -0.04 2.79 2.90 2dllA5 ASN 29 HD21 0.05 0.15 -0.00 -0.04 7.03 7.19 2dllA5 ASN 29 HD22 0.08 -0.11 0.05 -0.04 7.74 7.72 2dllA5 GLU 30 H 0.01 0.16 0.18 -0.55 8.60 8.40 2dllA5 GLU 30 HA -0.03 0.26 0.65 -0.75 4.29 4.42 2dllA5 GLU 30 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.10 2dllA5 GLU 30 HB3 -0.04 0.06 0.07 -0.04 1.99 2.04 2dllA5 GLU 30 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.25 2dllA5 GLU 30 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 2dllA5 GLU 31 H -0.05 -0.00 -0.01 -0.55 8.60 7.99 2dllA5 GLU 31 HA -0.13 0.17 0.41 -0.75 4.29 3.98 2dllA5 GLU 31 HB2 -0.09 0.10 0.09 -0.04 2.09 2.15 2dllA5 GLU 31 HB3 -0.06 0.03 0.10 -0.04 1.99 2.03 2dllA5 GLU 31 HG2 -0.02 -0.11 0.07 -0.04 2.34 2.24 2dllA5 GLU 31 HG3 -0.05 -0.24 -0.11 -0.04 2.34 1.89 2dllA5 LYS 32 H -0.24 0.05 -0.90 -0.55 8.42 6.77 2dllA5 LYS 32 HA -1.32 0.06 0.18 -0.75 4.32 2.49 2dllA5 LYS 32 HB2 -0.76 0.20 0.04 -0.04 1.87 1.30 2dllA5 LYS 32 HB3 -2.07 -0.03 0.14 -0.04 1.79 -0.20 2dllA5 LYS 32 HG2 -0.48 0.21 -0.30 -0.04 1.46 0.86 2dllA5 LYS 32 HG3 -0.49 -0.01 -0.08 -0.04 1.46 0.83 2dllA5 LYS 32 HD2 -1.82 -0.04 0.01 -0.04 1.69 -0.20 2dllA5 LYS 32 HD3 -0.61 0.03 0.03 -0.04 1.68 1.09 2dllA5 LYS 32 HE2 -0.22 -0.03 0.01 -0.04 2.99 2.70 2dllA5 LYS 32 HE3 -0.03 0.04 0.03 -0.04 2.99 3.00 2dllA5 SER 33 H -0.09 -0.15 -0.32 -0.55 8.46 7.36 2dllA5 SER 33 HA 0.02 0.27 0.82 -0.75 4.49 4.85 2dllA5 SER 33 HB2 -0.04 0.12 -0.04 -0.04 3.95 3.95 2dllA5 SER 33 HB3 0.02 -0.14 0.02 -0.04 3.93 3.79 2dllA5 ILE 34 H 0.28 -0.09 0.09 -0.55 8.25 7.99 2dllA5 ILE 34 HA 0.25 0.41 1.11 -0.75 4.18 5.20 2dllA5 ILE 34 HB 0.15 -0.12 0.08 -0.04 1.89 1.97 2dllA5 ILE 34 HG12 0.03 0.06 -0.07 -0.04 1.49 1.47 2dllA5 ILE 34 HG13 0.09 -0.10 -0.25 -0.04 1.21 0.92 2dllA5 ILE 34 HG23 0.04 0.04 -0.08 -0.04 0.93 0.88 2dllA5 ILE 34 HD13 0.04 0.01 -0.06 -0.04 0.88 0.83 2dllA5 PHE 35 H -0.17 0.49 0.35 -0.55 8.34 8.46 2dllA5 PHE 35 HA -0.01 0.03 0.96 -0.75 4.62 4.84 2dllA5 PHE 35 HB2 -0.49 0.06 -0.03 -0.04 3.15 2.64 2dllA5 PHE 35 HB3 -0.89 -0.01 -0.29 -0.04 3.06 1.83 2dllA5 PHE 35 HD2 -0.04 -0.02 -0.36 -0.04 7.28 6.81 2dllA5 PHE 35 HE2 -0.04 0.01 -0.14 -0.04 7.38 7.17 2dllA5 PHE 35 HZ 0.12 -0.01 -0.13 -0.04 7.32 7.26 2dllA5 ARG 36 H 0.05 0.51 0.31 -0.55 8.46 8.77 2dllA5 ARG 36 HA 0.05 0.18 0.91 -0.75 4.34 4.73 2dllA5 ARG 36 HB2 -0.04 0.01 -0.17 -0.04 1.90 1.66 2dllA5 ARG 36 HB3 0.10 -0.04 -0.14 -0.04 1.80 1.68 2dllA5 ARG 36 HG2 -0.06 -0.06 -0.06 -0.04 1.67 1.45 2dllA5 ARG 36 HG3 -0.07 0.10 0.24 -0.04 1.67 1.90 2dllA5 ARG 36 HD2 -0.22 0.03 -0.03 -0.04 3.22 2.96 2dllA5 ARG 36 HD3 -0.65 -0.01 -0.08 -0.04 3.22 2.44 2dllA5 ILE 37 H 0.20 0.56 0.19 -0.55 8.25 8.65 2dllA5 ILE 37 HA 0.13 0.26 0.85 -0.75 4.18 4.66 2dllA5 ILE 37 HB 0.21 -0.02 -0.08 -0.04 1.89 1.96 2dllA5 ILE 37 HG12 0.21 0.13 -0.19 -0.04 1.49 1.60 2dllA5 ILE 37 HG13 0.04 0.02 0.01 -0.04 1.21 1.24 2dllA5 ILE 37 HG23 0.43 0.06 -0.00 -0.04 0.93 1.37 2dllA5 ILE 37 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.78 2dllA5 PRO 38 HA 0.27 0.22 0.60 -0.51 4.44 5.02 2dllA5 PRO 38 HB2 0.16 -0.01 0.11 -0.04 2.28 2.49 2dllA5 PRO 38 HB3 0.13 0.02 0.09 -0.04 2.02 2.22 2dllA5 PRO 38 HG2 0.14 -0.00 0.21 -0.04 2.03 2.34 2dllA5 PRO 38 HG3 0.10 0.30 0.17 -0.04 2.03 2.55 2dllA5 PRO 38 HD2 0.09 0.05 0.19 -0.04 3.68 3.98 2dllA5 PRO 38 HD3 0.09 0.12 0.05 -0.04 3.65 3.86 2dllA5 TRP 39 H 0.41 0.38 0.17 -0.55 7.97 8.39 2dllA5 TRP 39 HA 0.14 0.17 0.66 -0.75 4.62 4.84 2dllA5 TRP 39 HB2 0.09 -0.06 -0.05 -0.04 3.23 3.17 2dllA5 TRP 39 HB3 0.06 -0.01 -0.10 -0.04 3.23 3.14 2dllA5 TRP 39 HD1 0.04 -0.00 0.02 -0.04 7.22 7.24 2dllA5 TRP 39 HE1 0.03 -0.01 -0.03 -0.04 10.20 10.15 2dllA5 TRP 39 HE3 0.13 0.00 -0.17 -0.04 7.59 7.51 2dllA5 TRP 39 HZ2 0.04 -0.01 -0.03 -0.04 7.44 7.40 2dllA5 TRP 39 HZ3 0.07 -0.01 -0.07 -0.04 7.13 7.08 2dllA5 TRP 39 HH2 0.04 -0.03 0.02 -0.04 7.19 7.18 2dllA5 LYS 40 H 0.20 0.06 -0.38 -0.55 8.42 7.74 2dllA5 LYS 40 HA 0.14 0.08 0.51 -0.75 4.32 4.29 2dllA5 LYS 40 HB2 0.14 0.07 0.13 -0.04 1.87 2.17 2dllA5 LYS 40 HB3 0.12 -0.03 0.01 -0.04 1.79 1.84 2dllA5 LYS 40 HG2 0.06 -0.08 -0.07 -0.04 1.46 1.33 2dllA5 LYS 40 HG3 0.07 0.11 0.10 -0.04 1.46 1.70 2dllA5 LYS 40 HD2 0.09 -0.04 -0.04 -0.04 1.69 1.65 2dllA5 LYS 40 HD3 0.05 -0.06 -0.05 -0.04 1.68 1.57 2dllA5 LYS 40 HE2 0.06 0.20 0.13 -0.04 2.99 3.33 2dllA5 LYS 40 HE3 0.09 -0.05 0.13 -0.04 2.99 3.12 2dllA5 HIS 41 H 0.07 0.21 0.13 -0.55 8.41 8.28 2dllA5 HIS 41 HA -0.03 0.07 0.72 -0.75 4.63 4.63 2dllA5 HIS 41 HB2 -0.14 0.08 -0.07 -0.04 3.26 3.09 2dllA5 HIS 41 HB3 -0.05 0.01 0.01 -0.04 3.20 3.12 2dllA5 HIS 41 HD2 -0.05 -0.01 -0.06 -0.04 6.97 6.80 2dllA5 HIS 41 HE1 -0.10 -0.02 -0.02 -0.04 7.75 7.57 2dllA5 ALA 42 H 0.02 0.14 0.11 -0.55 8.40 8.12 2dllA5 ALA 42 HA -0.30 0.22 0.85 -0.75 4.34 4.36 2dllA5 ALA 42 HB3 -0.21 -0.00 0.02 -0.04 1.41 1.17 2dllA5 GLY 43 H -0.26 0.16 0.05 -0.55 8.43 7.84 2dllA5 GLY 43 HA2 -0.17 0.24 0.91 -0.51 4.01 4.48 2dllA5 GLY 43 HA3 -0.17 0.04 0.37 -0.51 4.01 3.74 2dllA5 LYS 44 H -0.51 0.31 -0.13 -0.55 8.42 7.54 2dllA5 LYS 44 HA -0.10 0.18 0.72 -0.75 4.32 4.37 2dllA5 LYS 44 HB2 -0.24 -0.02 -0.09 -0.04 1.87 1.47 2dllA5 LYS 44 HB3 -0.04 -0.12 0.03 -0.04 1.79 1.62 2dllA5 LYS 44 HG2 -0.09 0.27 -0.00 -0.04 1.46 1.60 2dllA5 LYS 44 HG3 -0.13 -0.08 -0.30 -0.04 1.46 0.91 2dllA5 LYS 44 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 2dllA5 LYS 44 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.63 2dllA5 LYS 44 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 2dllA5 LYS 44 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2dllA5 GLN 45 H 0.03 0.10 0.15 -0.55 8.47 8.21 2dllA5 GLN 45 HA 0.25 0.23 0.79 -0.75 4.36 4.87 2dllA5 GLN 45 HB2 0.06 0.02 0.06 -0.04 2.15 2.24 2dllA5 GLN 45 HB3 0.07 -0.04 0.13 -0.04 2.02 2.14 2dllA5 GLN 45 HG2 0.06 0.01 -0.02 -0.04 2.40 2.42 2dllA5 GLN 45 HG3 0.10 0.04 -0.05 -0.04 2.39 2.44 2dllA5 GLN 45 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 2dllA5 GLN 45 HE22 0.05 0.03 -0.02 -0.04 7.69 7.70 2dllA5 ASP 46 H 0.09 0.02 0.14 -0.55 8.40 8.10 2dllA5 ASP 46 HA 0.08 0.07 0.37 -0.75 4.63 4.39 2dllA5 ASP 46 HB2 0.07 -0.09 0.11 -0.04 2.71 2.76 2dllA5 ASP 46 HB3 0.07 0.05 -0.02 -0.04 2.70 2.75 2dllA5 TYR 47 H 0.31 -0.15 -0.71 -0.55 8.29 7.19 2dllA5 TYR 47 HA 0.02 0.05 0.27 -0.75 4.56 4.14 2dllA5 TYR 47 HB2 0.02 -0.01 0.04 -0.04 3.06 3.07 2dllA5 TYR 47 HB3 0.02 -0.09 -0.10 -0.04 2.98 2.77 2dllA5 TYR 47 HD2 0.03 -0.05 -0.30 -0.04 7.15 6.80 2dllA5 TYR 47 HE2 0.05 -0.03 -0.00 -0.04 6.85 6.83 2dllA5 ASN 48 H -0.13 0.11 0.11 -0.55 8.53 8.07 2dllA5 ASN 48 HA -0.25 0.18 0.82 -0.75 4.76 4.75 2dllA5 ASN 48 HB2 -0.11 -0.01 0.23 -0.04 2.88 2.95 2dllA5 ASN 48 HB3 -0.10 -0.09 0.11 -0.04 2.79 2.67 2dllA5 ASN 48 HD21 -0.04 -0.04 0.04 -0.04 7.03 6.95 2dllA5 ASN 48 HD22 -0.02 0.05 0.01 -0.04 7.74 7.75 2dllA5 ARG 49 H -0.36 0.31 0.21 -0.55 8.46 8.06 2dllA5 ARG 49 HA -0.34 0.17 0.74 -0.75 4.34 4.15 2dllA5 ARG 49 HB2 0.11 0.00 0.04 -0.04 1.90 2.02 2dllA5 ARG 49 HB3 -0.06 0.13 0.02 -0.04 1.80 1.86 2dllA5 ARG 49 HG2 -0.01 -0.13 0.03 -0.04 1.67 1.52 2dllA5 ARG 49 HG3 0.09 0.04 -0.03 -0.04 1.67 1.72 2dllA5 ARG 49 HD2 0.10 0.05 0.06 -0.04 3.22 3.39 2dllA5 ARG 49 HD3 -0.11 0.09 0.17 -0.04 3.22 3.32 2dllA5 GLU 50 H -0.08 0.09 0.09 -0.55 8.60 8.16 2dllA5 GLU 50 HA 0.06 0.14 0.35 -0.75 4.29 4.08 2dllA5 GLU 50 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.10 2dllA5 GLU 50 HB3 0.02 0.08 -0.03 -0.04 1.99 2.02 2dllA5 GLU 50 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 2dllA5 GLU 50 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 2dllA5 GLU 51 H -0.04 -0.01 -0.27 -0.55 8.60 7.74 2dllA5 GLU 51 HA 0.05 0.17 0.49 -0.75 4.29 4.25 2dllA5 GLU 51 HB2 -0.02 -0.08 0.09 -0.04 2.09 2.03 2dllA5 GLU 51 HB3 0.02 0.11 -0.02 -0.04 1.99 2.06 2dllA5 GLU 51 HG2 -0.01 0.09 0.01 -0.04 2.34 2.39 2dllA5 GLU 51 HG3 -0.01 -0.08 -0.02 -0.04 2.34 2.19 2dllA5 ASP 52 H -0.00 0.17 -0.15 -0.55 8.40 7.87 2dllA5 ASP 52 HA 0.13 0.10 0.41 -0.75 4.63 4.50 2dllA5 ASP 52 HB2 0.07 0.08 0.21 -0.04 2.71 3.03 2dllA5 ASP 52 HB3 0.11 -0.01 0.15 -0.04 2.70 2.91 2dllA5 ALA 53 H 0.11 0.41 -0.38 -0.55 8.40 7.99 2dllA5 ALA 53 HA 0.38 0.10 0.68 -0.75 4.34 4.74 2dllA5 ALA 53 HB3 0.26 0.03 0.11 -0.04 1.41 1.78 2dllA5 ALA 54 H 0.18 0.52 -0.83 -0.55 8.40 7.72 2dllA5 ALA 54 HA 0.10 0.05 0.48 -0.75 4.34 4.21 2dllA5 ALA 54 HB3 0.24 -0.01 0.21 -0.04 1.41 1.81 2dllA5 LEU 55 H 0.06 0.29 -0.10 -0.55 8.37 8.07 2dllA5 LEU 55 HA -0.76 0.09 0.40 -0.75 4.35 3.32 2dllA5 LEU 55 HB2 -1.07 0.06 0.10 -0.04 1.64 0.69 2dllA5 LEU 55 HB3 -0.53 0.02 0.12 -0.04 1.64 1.21 2dllA5 LEU 55 HG -0.45 -0.04 -0.30 -0.04 1.64 0.81 2dllA5 LEU 55 HD13 -0.98 -0.00 -0.01 -0.04 0.93 -0.10 2dllA5 LEU 55 HD23 -0.49 0.02 -0.04 -0.04 0.89 0.34 2dllA5 PHE 56 H 0.13 0.16 -0.20 -0.55 8.34 7.88 2dllA5 PHE 56 HA 0.13 0.06 0.37 -0.75 4.62 4.42 2dllA5 PHE 56 HB2 0.15 0.07 0.05 -0.04 3.15 3.38 2dllA5 PHE 56 HB3 0.22 -0.06 -0.10 -0.04 3.06 3.07 2dllA5 PHE 56 HD2 -0.02 -0.01 -0.01 -0.04 7.28 7.19 2dllA5 PHE 56 HE2 -0.19 0.09 0.05 -0.04 7.38 7.28 2dllA5 PHE 56 HZ -0.28 0.12 0.01 -0.04 7.32 7.13 2dllA5 LYS 57 H -0.00 0.62 -0.23 -0.55 8.42 8.25 2dllA5 LYS 57 HA -1.54 -0.08 0.32 -0.75 4.32 2.27 2dllA5 LYS 57 HB2 -0.38 0.18 0.14 -0.04 1.87 1.77 2dllA5 LYS 57 HB3 -0.15 0.12 0.14 -0.04 1.79 1.86 2dllA5 LYS 57 HG2 -0.16 0.01 -0.05 -0.04 1.46 1.22 2dllA5 LYS 57 HG3 -0.42 -0.06 -0.10 -0.04 1.46 0.84 2dllA5 LYS 57 HD2 -1.69 -0.07 -0.03 -0.04 1.69 -0.14 2dllA5 LYS 57 HD3 -0.36 0.04 -0.04 -0.04 1.68 1.28 2dllA5 LYS 57 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 2dllA5 LYS 57 HE3 0.13 -0.06 -0.06 -0.04 2.99 2.96 2dllA5 ALA 58 H 0.03 0.51 -0.29 -0.55 8.40 8.11 2dllA5 ALA 58 HA 0.07 0.01 0.39 -0.75 4.34 4.05 2dllA5 ALA 58 HB3 0.28 0.03 0.07 -0.04 1.41 1.75 2dllA5 TRP 59 H 0.35 0.43 -0.22 -0.55 7.97 7.98 2dllA5 TRP 59 HA -0.88 -0.01 0.33 -0.75 4.62 3.30 2dllA5 TRP 59 HB2 -0.75 -0.00 0.09 -0.04 3.23 2.52 2dllA5 TRP 59 HB3 -0.17 0.18 0.25 -0.04 3.23 3.44 2dllA5 TRP 59 HD1 -0.02 -0.00 -0.02 -0.04 7.22 7.14 2dllA5 TRP 59 HE1 -0.06 -0.01 -0.28 -0.04 10.20 9.81 2dllA5 TRP 59 HE3 -2.55 0.03 -0.02 -0.04 7.59 5.01 2dllA5 TRP 59 HZ2 -0.11 0.06 -0.06 -0.04 7.44 7.29 2dllA5 TRP 59 HZ3 -0.29 -0.08 -0.10 -0.04 7.13 6.62 2dllA5 TRP 59 HH2 -0.12 -0.06 -0.05 -0.04 7.19 6.92 2dllA5 ALA 60 H -0.06 0.51 -0.12 -0.55 8.40 8.18 2dllA5 ALA 60 HA -0.44 -0.02 0.31 -0.75 4.34 3.43 2dllA5 ALA 60 HB3 -0.11 0.01 0.01 -0.04 1.41 1.28 2dllA5 LEU 61 H -0.19 0.35 -0.10 -0.55 8.37 7.89 2dllA5 LEU 61 HA 0.01 -0.17 0.21 -0.75 4.35 3.65 2dllA5 LEU 61 HB2 0.01 0.09 0.09 -0.04 1.64 1.79 2dllA5 LEU 61 HB3 0.04 -0.01 0.02 -0.04 1.64 1.66 2dllA5 LEU 61 HG -0.00 -0.05 0.04 -0.04 1.64 1.59 2dllA5 LEU 61 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2dllA5 LEU 61 HD23 0.24 -0.11 0.02 -0.04 0.89 1.00 2dllA5 PHE 62 H -0.02 0.53 -0.49 -0.55 8.34 7.82 2dllA5 PHE 62 HA -0.09 -0.04 0.41 -0.75 4.62 4.15 2dllA5 PHE 62 HB2 0.09 -0.10 0.04 -0.04 3.15 3.14 2dllA5 PHE 62 HB3 -0.40 0.14 0.21 -0.04 3.06 2.97 2dllA5 PHE 62 HD2 -0.58 0.02 -0.00 -0.04 7.28 6.67 2dllA5 PHE 62 HE2 -0.12 -0.06 -0.13 -0.04 7.38 7.03 2dllA5 PHE 62 HZ 0.06 -0.09 -0.03 -0.04 7.32 7.22 2dllA5 LYS 63 H -0.69 0.66 0.15 -0.55 8.42 7.98 2dllA5 LYS 63 HA -1.06 -0.15 0.41 -0.75 4.32 2.76 2dllA5 LYS 63 HB2 -0.89 -0.01 0.17 -0.04 1.87 1.10 2dllA5 LYS 63 HB3 -0.70 -0.08 0.01 -0.04 1.79 0.99 2dllA5 LYS 63 HG2 -1.95 0.19 0.09 -0.04 1.46 -0.25 2dllA5 LYS 63 HG3 -2.93 -0.08 -0.06 -0.04 1.46 -1.64 2dllA5 LYS 63 HD2 -0.84 -0.03 -0.02 -0.04 1.69 0.76 2dllA5 LYS 63 HD3 -1.03 -0.08 -0.13 -0.04 1.68 0.40 2dllA5 LYS 63 HE2 -0.31 -0.00 -0.07 -0.04 2.99 2.57 2dllA5 LYS 63 HE3 -0.42 0.06 -0.04 -0.04 2.99 2.54 2dllA5 GLY 64 H -0.39 0.41 -0.05 -0.55 8.43 7.85 2dllA5 GLY 64 HA2 -0.20 0.15 0.80 -0.51 4.01 4.24 2dllA5 GLY 64 HA3 -0.15 -0.16 0.30 -0.51 4.01 3.49 2dllA5 LYS 65 H -0.03 0.09 0.04 -0.55 8.42 7.96 2dllA5 LYS 65 HA -0.01 0.28 0.87 -0.75 4.32 4.72 2dllA5 LYS 65 HB2 -0.03 -0.07 0.09 -0.04 1.87 1.82 2dllA5 LYS 65 HB3 -0.01 -0.05 0.00 -0.04 1.79 1.68 2dllA5 LYS 65 HG2 -0.04 -0.08 -0.01 -0.04 1.46 1.29 2dllA5 LYS 65 HG3 -0.04 0.17 0.08 -0.04 1.46 1.63 2dllA5 LYS 65 HD2 -0.09 -0.21 -0.67 -0.04 1.69 0.67 2dllA5 LYS 65 HD3 -0.06 -0.09 -0.08 -0.04 1.68 1.40 2dllA5 LYS 65 HE2 -0.07 -0.13 -0.01 -0.04 2.99 2.75 2dllA5 LYS 65 HE3 -0.12 0.37 -0.02 -0.04 2.99 3.18 2dllA5 PHE 66 H 0.14 0.30 0.11 -0.55 8.34 8.34 2dllA5 PHE 66 HA 0.02 0.19 0.83 -0.75 4.62 4.91 2dllA5 PHE 66 HB2 0.08 0.06 -0.11 -0.04 3.15 3.13 2dllA5 PHE 66 HB3 0.06 -0.01 -0.15 -0.04 3.06 2.93 2dllA5 PHE 66 HD2 0.09 0.01 -0.25 -0.04 7.28 7.10 2dllA5 PHE 66 HE2 0.15 -0.00 -0.31 -0.04 7.38 7.18 2dllA5 PHE 66 HZ 0.21 0.03 -0.52 -0.04 7.32 7.00 2dllA5 ARG 67 H -1.27 0.22 0.10 -0.55 8.46 6.96 2dllA5 ARG 67 HA -0.29 0.21 0.97 -0.75 4.34 4.47 2dllA5 ARG 67 HB2 -0.33 0.04 0.10 -0.04 1.90 1.66 2dllA5 ARG 67 HB3 -0.24 -0.23 0.03 -0.04 1.80 1.32 2dllA5 ARG 67 HG2 -0.13 0.14 -0.31 -0.04 1.67 1.32 2dllA5 ARG 67 HG3 -0.12 0.05 -0.07 -0.04 1.67 1.49 2dllA5 ARG 67 HD2 -0.06 0.07 -0.01 -0.04 3.22 3.18 2dllA5 ARG 67 HD3 -0.09 -0.09 0.03 -0.04 3.22 3.03 2dllA5 GLU 68 H -0.06 0.19 0.12 -0.55 8.60 8.31 2dllA5 GLU 68 HA 0.33 0.17 0.46 -0.75 4.29 4.50 2dllA5 GLU 68 HB2 0.30 0.05 0.04 -0.04 2.09 2.43 2dllA5 GLU 68 HB3 0.36 0.00 0.05 -0.04 1.99 2.36 2dllA5 GLU 68 HG2 0.07 -0.09 0.10 -0.04 2.34 2.39 2dllA5 GLU 68 HG3 0.08 0.11 -0.25 -0.04 2.34 2.24 2dllA5 GLY 69 H -0.03 -0.04 0.03 -0.55 8.43 7.85 2dllA5 GLY 69 HA2 0.02 0.15 0.48 -0.51 4.01 4.14 2dllA5 GLY 69 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.76 2dllA5 ILE 70 H -0.11 -0.15 -0.26 -0.55 8.25 7.17 2dllA5 ILE 70 HA -0.04 0.15 0.61 -0.75 4.18 4.15 2dllA5 ILE 70 HB -0.14 -0.10 0.06 -0.04 1.89 1.67 2dllA5 ILE 70 HG12 -0.04 0.06 -0.04 -0.04 1.49 1.42 2dllA5 ILE 70 HG13 -0.06 -0.12 -0.05 -0.04 1.21 0.93 2dllA5 ILE 70 HG23 -0.05 0.01 -0.09 -0.04 0.93 0.75 2dllA5 ILE 70 HD13 -0.06 0.00 -0.02 -0.04 0.88 0.76 2dllA5 ASP 71 H -0.26 0.02 -0.11 -0.55 8.40 7.51 2dllA5 ASP 71 HA -0.02 0.12 0.65 -0.75 4.63 4.63 2dllA5 ASP 71 HB2 -0.28 -0.15 0.14 -0.04 2.71 2.37 2dllA5 ASP 71 HB3 -0.26 0.11 0.01 -0.04 2.70 2.52 2dllA5 LYS 72 H 0.14 0.06 0.12 -0.55 8.42 8.18 2dllA5 LYS 72 HA 0.13 0.29 0.79 -0.75 4.32 4.78 2dllA5 LYS 72 HB2 0.06 -0.02 0.07 -0.04 1.87 1.94 2dllA5 LYS 72 HB3 0.06 -0.07 0.06 -0.04 1.79 1.80 2dllA5 LYS 72 HG2 0.05 0.07 0.04 -0.04 1.46 1.59 2dllA5 LYS 72 HG3 0.03 -0.05 -0.01 -0.04 1.46 1.39 2dllA5 LYS 72 HD2 -0.01 -0.10 -0.22 -0.04 1.69 1.32 2dllA5 LYS 72 HD3 0.02 0.20 -0.14 -0.04 1.68 1.73 2dllA5 LYS 72 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2dllA5 LYS 72 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 2dllA5 PRO 73 HA 0.22 -0.02 0.38 -0.51 4.44 4.51 2dllA5 PRO 73 HB2 0.33 -0.02 -0.04 -0.04 2.28 2.51 2dllA5 PRO 73 HB3 0.55 -0.01 0.05 -0.04 2.02 2.57 2dllA5 PRO 73 HG2 0.13 -0.01 0.14 -0.04 2.03 2.26 2dllA5 PRO 73 HG3 0.22 0.04 0.10 -0.04 2.03 2.35 2dllA5 PRO 73 HD2 0.13 0.05 0.26 -0.04 3.68 4.08 2dllA5 PRO 73 HD3 0.25 0.49 0.30 -0.04 3.65 4.64 2dllA5 ASP 74 H -0.79 0.15 0.10 -0.55 8.40 7.31 2dllA5 ASP 74 HA -0.42 0.27 0.93 -0.75 4.63 4.66 2dllA5 ASP 74 HB2 -0.47 -0.10 0.18 -0.04 2.71 2.28 2dllA5 ASP 74 HB3 -0.32 -0.01 0.06 -0.04 2.70 2.39 2dllA5 PRO 75 HA -0.52 0.03 0.34 -0.51 4.44 3.78 2dllA5 PRO 75 HB2 -0.24 0.07 0.04 -0.04 2.28 2.11 2dllA5 PRO 75 HB3 -0.08 0.03 0.08 -0.04 2.02 2.00 2dllA5 PRO 75 HG2 -0.09 0.07 0.06 -0.04 2.03 2.04 2dllA5 PRO 75 HG3 -0.02 0.03 0.03 -0.04 2.03 2.04 2dllA5 PRO 75 HD2 -0.28 0.14 0.19 -0.04 3.68 3.69 2dllA5 PRO 75 HD3 -0.36 0.22 -0.08 -0.04 3.65 3.39 2dllA5 PRO 76 HA -0.24 0.07 0.33 -0.51 4.44 4.10 2dllA5 PRO 76 HB2 -0.21 0.02 -0.00 -0.04 2.28 2.04 2dllA5 PRO 76 HB3 -0.17 0.07 0.03 -0.04 2.02 1.92 2dllA5 PRO 76 HG2 -0.19 0.08 0.01 -0.04 2.03 1.89 2dllA5 PRO 76 HG3 -0.19 0.08 0.04 -0.04 2.03 1.91 2dllA5 PRO 76 HD2 -0.40 -0.06 -0.29 -0.04 3.68 2.89 2dllA5 PRO 76 HD3 -0.28 0.17 0.09 -0.04 3.65 3.59 2dllA5 THR 77 H -0.41 0.25 -0.22 -0.55 8.28 7.34 2dllA5 THR 77 HA -0.11 0.04 0.35 -0.75 4.39 3.92 2dllA5 THR 77 HB -0.56 0.10 0.12 -0.04 4.32 3.94 2dllA5 THR 77 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.07 2dllA5 TRP 78 H -0.53 0.31 -0.21 -0.55 7.97 7.00 2dllA5 TRP 78 HA 0.14 0.03 0.42 -0.75 4.62 4.46 2dllA5 TRP 78 HB2 -0.01 0.09 0.08 -0.04 3.23 3.35 2dllA5 TRP 78 HB3 0.22 -0.01 -0.09 -0.04 3.23 3.31 2dllA5 TRP 78 HD1 -0.07 -0.02 -0.11 -0.04 7.22 6.98 2dllA5 TRP 78 HE1 -0.59 -0.01 -0.08 -0.04 10.20 9.49 2dllA5 TRP 78 HE3 -0.02 0.01 -0.02 -0.04 7.59 7.51 2dllA5 TRP 78 HZ2 -0.39 -0.00 -0.08 -0.04 7.44 6.93 2dllA5 TRP 78 HZ3 0.00 0.04 -0.09 -0.04 7.13 7.04 2dllA5 TRP 78 HH2 0.00 0.03 -0.12 -0.04 7.19 7.07 2dllA5 LYS 79 H -0.04 0.75 0.01 -0.55 8.42 8.59 2dllA5 LYS 79 HA -0.17 -0.01 0.39 -0.75 4.32 3.78 2dllA5 LYS 79 HB2 -0.37 0.06 0.06 -0.04 1.87 1.57 2dllA5 LYS 79 HB3 -0.23 0.03 0.09 -0.04 1.79 1.64 2dllA5 LYS 79 HG2 -0.73 -0.02 0.04 -0.04 1.46 0.70 2dllA5 LYS 79 HG3 -0.56 0.02 -0.03 -0.04 1.46 0.85 2dllA5 LYS 79 HD2 -0.21 0.00 -0.14 -0.04 1.69 1.31 2dllA5 LYS 79 HD3 -0.26 -0.07 -0.17 -0.04 1.68 1.14 2dllA5 LYS 79 HE2 -0.26 -0.01 -0.06 -0.04 2.99 2.62 2dllA5 LYS 79 HE3 -0.96 0.05 -0.05 -0.04 2.99 1.99 2dllA5 THR 80 H -0.06 0.76 -0.02 -0.55 8.28 8.41 2dllA5 THR 80 HA 0.03 0.01 0.37 -0.75 4.39 4.04 2dllA5 THR 80 HB -0.00 0.06 0.07 -0.04 4.32 4.40 2dllA5 THR 80 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 2dllA5 ARG 81 H 0.10 0.54 -0.23 -0.55 8.46 8.32 2dllA5 ARG 81 HA 0.15 -0.01 0.39 -0.75 4.34 4.11 2dllA5 ARG 81 HB2 0.33 0.12 0.28 -0.04 1.90 2.60 2dllA5 ARG 81 HB3 0.55 -0.07 -0.03 -0.04 1.80 2.20 2dllA5 ARG 81 HG2 0.14 -0.06 0.04 -0.04 1.67 1.75 2dllA5 ARG 81 HG3 0.12 0.13 0.08 -0.04 1.67 1.96 2dllA5 ARG 81 HD2 0.21 -0.05 -0.09 -0.04 3.22 3.25 2dllA5 ARG 81 HD3 0.11 -0.02 -0.04 -0.04 3.22 3.24 2dllA5 LEU 82 H 0.11 0.74 -0.07 -0.55 8.37 8.61 2dllA5 LEU 82 HA -0.81 -0.01 0.44 -0.75 4.35 3.21 2dllA5 LEU 82 HB2 -0.49 0.03 0.13 -0.04 1.64 1.26 2dllA5 LEU 82 HB3 -0.02 0.00 0.19 -0.04 1.64 1.78 2dllA5 LEU 82 HG -0.41 -0.01 -0.20 -0.04 1.64 0.97 2dllA5 LEU 82 HD13 -1.80 -0.02 -0.02 -0.04 0.93 -0.95 2dllA5 LEU 82 HD23 -0.44 -0.00 -0.08 -0.04 0.89 0.34 2dllA5 ARG 83 H 0.04 0.53 0.09 -0.55 8.46 8.57 2dllA5 ARG 83 HA 0.34 -0.05 0.30 -0.75 4.34 4.18 2dllA5 ARG 83 HB2 0.55 -0.06 0.02 -0.04 1.90 2.37 2dllA5 ARG 83 HB3 0.19 0.07 0.12 -0.04 1.80 2.14 2dllA5 ARG 83 HG2 0.09 0.12 0.22 -0.04 1.67 2.06 2dllA5 ARG 83 HG3 0.13 0.03 -0.14 -0.04 1.67 1.65 2dllA5 ARG 83 HD2 0.27 -0.03 -0.07 -0.04 3.22 3.34 2dllA5 ARG 83 HD3 0.07 -0.05 -0.22 -0.04 3.22 2.97 2dllA5 CYS 84 H 0.06 0.42 -0.62 -0.55 8.50 7.81 2dllA5 CYS 84 HA 0.05 -0.02 0.40 -0.75 4.58 4.25 2dllA5 CYS 84 HB2 0.06 0.25 0.15 -0.04 2.97 3.38 2dllA5 CYS 84 HB3 0.06 0.03 0.15 -0.04 2.97 3.17 2dllA5 ALA 85 H -0.00 0.50 0.10 -0.55 8.40 8.46 2dllA5 ALA 85 HA 0.00 -0.04 0.37 -0.75 4.34 3.92 2dllA5 ALA 85 HB3 -0.07 0.00 0.14 -0.04 1.41 1.44 2dllA5 LEU 86 H -0.19 0.49 -0.26 -0.55 8.37 7.86 2dllA5 LEU 86 HA -0.30 -0.08 0.27 -0.75 4.35 3.49 2dllA5 LEU 86 HB2 -0.16 -0.03 -0.04 -0.04 1.64 1.36 2dllA5 LEU 86 HB3 -0.16 0.13 0.03 -0.04 1.64 1.60 2dllA5 LEU 86 HG -0.67 0.03 -0.15 -0.04 1.64 0.80 2dllA5 LEU 86 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.77 2dllA5 LEU 86 HD23 -0.51 -0.01 -0.11 -0.04 0.89 0.22 2dllA5 ASN 87 H -0.05 0.42 -0.13 -0.55 8.53 8.23 2dllA5 ASN 87 HA 0.06 -0.00 0.39 -0.75 4.76 4.45 2dllA5 ASN 87 HB2 0.04 -0.03 0.13 -0.04 2.88 2.98 2dllA5 ASN 87 HB3 0.03 0.07 0.13 -0.04 2.79 2.97 2dllA5 ASN 87 HD21 0.03 0.00 -0.06 -0.04 7.03 6.96 2dllA5 ASN 87 HD22 0.03 -0.06 -0.04 -0.04 7.74 7.63 2dllA5 LYS 88 H -0.02 0.63 -0.08 -0.55 8.42 8.40 2dllA5 LYS 88 HA 0.01 -0.05 0.34 -0.75 4.32 3.86 2dllA5 LYS 88 HB2 -0.01 0.11 0.18 -0.04 1.87 2.11 2dllA5 LYS 88 HB3 0.00 -0.11 -0.00 -0.04 1.79 1.64 2dllA5 LYS 88 HG2 0.02 0.03 -0.03 -0.04 1.46 1.43 2dllA5 LYS 88 HG3 0.02 -0.08 -0.15 -0.04 1.46 1.21 2dllA5 LYS 88 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.60 2dllA5 LYS 88 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2dllA5 LYS 88 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 2dllA5 LYS 88 HE3 0.02 0.07 -0.00 -0.04 2.99 3.04 2dllA5 SER 89 H -0.10 0.61 -0.26 -0.55 8.46 8.16 2dllA5 SER 89 HA -0.07 -0.16 0.41 -0.75 4.49 3.92 2dllA5 SER 89 HB2 -0.41 0.44 0.18 -0.04 3.95 4.11 2dllA5 SER 89 HB3 -0.41 -0.15 -0.03 -0.04 3.93 3.30 2dllA5 ASN 90 H 0.03 0.04 0.31 -0.55 8.53 8.37 2dllA5 ASN 90 HA 0.08 0.23 0.64 -0.75 4.76 4.95 2dllA5 ASN 90 HB2 0.06 -0.08 0.16 -0.04 2.88 2.98 2dllA5 ASN 90 HB3 0.06 -0.00 0.12 -0.04 2.79 2.93 2dllA5 ASN 90 HD21 0.04 -0.04 0.07 -0.04 7.03 7.06 2dllA5 ASN 90 HD22 0.03 -0.02 0.07 -0.04 7.74 7.78 2dllA5 ASP 91 H 0.13 -0.03 -0.02 -0.55 8.40 7.94 2dllA5 ASP 91 HA 0.15 0.19 0.51 -0.75 4.63 4.72 2dllA5 ASP 91 HB2 0.23 -0.16 0.09 -0.04 2.71 2.83 2dllA5 ASP 91 HB3 0.24 0.25 0.23 -0.04 2.70 3.37 2dllA5 PHE 92 H 0.31 0.23 -1.03 -0.55 8.34 7.30 2dllA5 PHE 92 HA 0.13 0.06 1.06 -0.75 4.62 5.11 2dllA5 PHE 92 HB2 0.08 0.24 0.02 -0.04 3.15 3.45 2dllA5 PHE 92 HB3 0.15 -0.01 -0.08 -0.04 3.06 3.08 2dllA5 PHE 92 HD2 0.03 -0.05 -0.47 -0.04 7.28 6.75 2dllA5 PHE 92 HE2 0.19 -0.03 -0.09 -0.04 7.38 7.40 2dllA5 PHE 92 HZ 0.17 0.02 -0.03 -0.04 7.32 7.44 2dllA5 GLU 93 H 0.09 0.56 0.35 -0.55 8.60 9.06 2dllA5 GLU 93 HA 0.10 0.24 0.96 -0.75 4.29 4.84 2dllA5 GLU 93 HB2 0.03 0.09 0.01 -0.04 2.09 2.18 2dllA5 GLU 93 HB3 -0.01 -0.15 -0.01 -0.04 1.99 1.79 2dllA5 GLU 93 HG2 -0.00 -0.03 -0.04 -0.04 2.34 2.23 2dllA5 GLU 93 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 2dllA5 GLU 94 H -0.02 0.21 0.17 -0.55 8.60 8.42 2dllA5 GLU 94 HA -0.63 0.16 0.85 -0.75 4.29 3.92 2dllA5 GLU 94 HB2 -0.04 0.13 0.12 -0.04 2.09 2.26 2dllA5 GLU 94 HB3 -0.12 -0.00 0.24 -0.04 1.99 2.07 2dllA5 GLU 94 HG2 -0.33 -0.32 0.00 -0.04 2.34 1.65 2dllA5 GLU 94 HG3 -0.31 0.09 0.06 -0.04 2.34 2.14 2dllA5 LEU 95 H -0.60 0.52 0.31 -0.55 8.37 8.05 2dllA5 LEU 95 HA -0.16 0.18 0.72 -0.75 4.35 4.33 2dllA5 LEU 95 HB2 -0.24 0.12 -0.36 -0.04 1.64 1.12 2dllA5 LEU 95 HB3 -0.13 -0.06 0.07 -0.04 1.64 1.48 2dllA5 LEU 95 HG -0.17 -0.03 -0.24 -0.04 1.64 1.16 2dllA5 LEU 95 HD13 -0.08 0.03 -0.33 -0.04 0.93 0.51 2dllA5 LEU 95 HD23 -0.08 0.01 -0.23 -0.04 0.89 0.56 2dllA5 VAL 96 H -0.33 0.13 -0.39 -0.55 8.24 7.10 2dllA5 VAL 96 HA -0.27 -0.00 0.40 -0.75 4.13 3.50 2dllA5 VAL 96 HB -0.24 0.02 0.10 -0.04 2.12 1.95 2dllA5 VAL 96 HG13 -0.14 -0.03 -0.07 -0.04 0.97 0.69 2dllA5 VAL 96 HG23 -0.16 0.02 -0.01 -0.04 0.95 0.76 2dllA5 GLU 97 H -0.14 0.01 -0.78 -0.55 8.60 7.15 2dllA5 GLU 97 HA -0.09 0.04 0.35 -0.75 4.29 3.84 2dllA5 GLU 97 HB2 -0.08 -0.03 0.05 -0.04 2.09 1.99 2dllA5 GLU 97 HB3 -0.06 0.02 0.01 -0.04 1.99 1.92 2dllA5 GLU 97 HG2 -0.06 0.01 0.02 -0.04 2.34 2.27 2dllA5 GLU 97 HG3 -0.09 -0.05 0.01 -0.04 2.34 2.17 2dllA5 ARG 98 H -0.11 0.61 0.01 -0.55 8.46 8.43 2dllA5 ARG 98 HA -0.04 0.10 0.61 -0.75 4.34 4.26 2dllA5 ARG 98 HB2 -0.03 -0.03 -0.00 -0.04 1.90 1.79 2dllA5 ARG 98 HB3 0.01 -0.02 0.05 -0.04 1.80 1.80 2dllA5 ARG 98 HG2 -0.03 0.01 -0.05 -0.04 1.67 1.55 2dllA5 ARG 98 HG3 -0.06 0.00 0.07 -0.04 1.67 1.64 2dllA5 ARG 98 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.08 2dllA5 ARG 98 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 2dllA5 SER 99 H -0.17 0.15 -0.21 -0.55 8.46 7.68 2dllA5 SER 99 HA -0.48 -0.04 0.39 -0.75 4.49 3.61 2dllA5 SER 99 HB2 -0.33 0.15 0.32 -0.04 3.95 4.05 2dllA5 SER 99 HB3 -0.26 -0.18 0.18 -0.04 3.93 3.62 2dllA5 GLN 100 H -1.27 0.20 0.23 -0.55 8.47 7.08 2dllA5 GLN 100 HA -0.19 0.16 1.00 -0.75 4.36 4.57 2dllA5 GLN 100 HB2 -0.08 0.01 0.21 -0.04 2.15 2.24 2dllA5 GLN 100 HB3 -0.02 -0.09 0.01 -0.04 2.02 1.88 2dllA5 GLN 100 HG2 -0.10 0.37 -0.22 -0.04 2.40 2.41 2dllA5 GLN 100 HG3 0.12 -0.05 0.01 -0.04 2.39 2.43 2dllA5 GLN 100 HE21 -0.08 0.29 -0.11 -0.04 6.97 7.02 2dllA5 GLN 100 HE22 -0.04 -0.07 0.00 -0.04 7.69 7.54 2dllA5 LEU 101 H -0.13 0.25 0.11 -0.55 8.37 8.06 2dllA5 LEU 101 HA -0.03 0.09 0.90 -0.75 4.35 4.57 2dllA5 LEU 101 HB2 -0.06 0.03 0.02 -0.04 1.64 1.60 2dllA5 LEU 101 HB3 0.00 0.05 0.07 -0.04 1.64 1.71 2dllA5 LEU 101 HG -0.18 -0.02 -0.25 -0.04 1.64 1.16 2dllA5 LEU 101 HD13 -0.14 0.02 -0.06 -0.04 0.93 0.71 2dllA5 LEU 101 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.67 2dllA5 ASP 102 H -0.04 0.04 0.03 -0.55 8.40 7.88 2dllA5 ASP 102 HA 0.00 0.17 0.53 -0.75 4.63 4.58 2dllA5 ASP 102 HB2 -0.02 -0.01 0.09 -0.04 2.71 2.73 2dllA5 ASP 102 HB3 -0.01 0.02 0.17 -0.04 2.70 2.84 2dllA5 ILE 103 H 0.02 0.07 -1.10 -0.55 8.25 6.68 2dllA5 ILE 103 HA 0.03 0.20 0.79 -0.75 4.18 4.45 2dllA5 ILE 103 HB 0.07 -0.10 0.01 -0.04 1.89 1.83 2dllA5 ILE 103 HG12 0.05 -0.10 -0.43 -0.04 1.49 0.97 2dllA5 ILE 103 HG13 0.12 -0.04 -0.64 -0.04 1.21 0.61 2dllA5 ILE 103 HG23 0.05 0.01 -0.20 -0.04 0.93 0.74 2dllA5 ILE 103 HD13 0.30 0.01 0.01 -0.04 0.88 1.16 2dllA5 SER 104 H 0.04 0.12 0.06 -0.55 8.46 8.14 2dllA5 SER 104 HA 0.04 0.05 0.31 -0.75 4.49 4.14 2dllA5 SER 104 HB2 0.05 -0.03 0.08 -0.04 3.95 4.00 2dllA5 SER 104 HB3 0.04 0.01 0.03 -0.04 3.93 3.97 2dllA5 ASP 105 H 0.09 0.02 -0.37 -0.55 8.40 7.59 2dllA5 ASP 105 HA 0.10 0.22 0.95 -0.75 4.63 5.14 2dllA5 ASP 105 HB2 0.07 -0.05 -0.08 -0.04 2.71 2.61 2dllA5 ASP 105 HB3 0.10 -0.03 0.09 -0.04 2.70 2.83 2dllA5 PRO 106 HA 0.08 0.36 0.69 -0.51 4.44 5.06 2dllA5 PRO 106 HB2 0.17 -0.05 -0.09 -0.04 2.28 2.27 2dllA5 PRO 106 HB3 0.08 0.16 0.22 -0.04 2.02 2.44 2dllA5 PRO 106 HG2 0.18 -0.13 -0.09 -0.04 2.03 1.95 2dllA5 PRO 106 HG3 0.12 0.08 0.05 -0.04 2.03 2.24 2dllA5 PRO 106 HD2 0.12 -0.01 0.26 -0.04 3.68 4.00 2dllA5 PRO 106 HD3 0.09 0.39 0.01 -0.04 3.65 4.10 2dllA5 TYR 107 H -0.14 0.36 0.13 -0.55 8.29 8.09 2dllA5 TYR 107 HA 0.21 -0.03 0.83 -0.75 4.56 4.82 2dllA5 TYR 107 HB2 0.09 0.01 -0.31 -0.04 3.06 2.80 2dllA5 TYR 107 HB3 0.09 0.08 -0.37 -0.04 2.98 2.74 2dllA5 TYR 107 HD2 0.03 0.12 -0.21 -0.04 7.15 7.04 2dllA5 TYR 107 HE2 -0.00 0.00 -0.06 -0.04 6.85 6.75 2dllA5 LYS 108 H 0.29 0.76 0.31 -0.55 8.42 9.21 2dllA5 LYS 108 HA -0.18 0.10 0.95 -0.75 4.32 4.43 2dllA5 LYS 108 HB2 0.09 0.01 0.10 -0.04 1.87 2.03 2dllA5 LYS 108 HB3 -0.12 0.03 -0.01 -0.04 1.79 1.65 2dllA5 LYS 108 HG2 -0.38 0.01 -0.21 -0.04 1.46 0.84 2dllA5 LYS 108 HG3 -0.37 0.02 -0.07 -0.04 1.46 1.00 2dllA5 LYS 108 HD2 -2.34 0.02 -0.04 -0.04 1.69 -0.72 2dllA5 LYS 108 HD3 -0.60 -0.00 -0.03 -0.04 1.68 1.00 2dllA5 LYS 108 HE2 -1.19 0.01 -0.07 -0.04 2.99 1.70 2dllA5 LYS 108 HE3 -1.03 0.02 -0.04 -0.04 2.99 1.90 2dllA5 VAL 109 H -0.18 0.11 0.12 -0.55 8.24 7.74 2dllA5 VAL 109 HA -0.07 0.34 1.00 -0.75 4.13 4.64 2dllA5 VAL 109 HB -0.12 -0.07 -0.01 -0.04 2.12 1.87 2dllA5 VAL 109 HG13 -0.07 0.03 -0.07 -0.04 0.97 0.82 2dllA5 VAL 109 HG23 0.17 -0.00 -0.23 -0.04 0.95 0.84 2dllA5 TYR 110 H -0.37 0.50 0.35 -0.55 8.29 8.22 2dllA5 TYR 110 HA -0.17 0.06 0.94 -0.75 4.56 4.63 2dllA5 TYR 110 HB2 -0.54 -0.03 -0.04 -0.04 3.06 2.41 2dllA5 TYR 110 HB3 -0.19 0.05 -0.03 -0.04 2.98 2.77 2dllA5 TYR 110 HD2 -0.05 0.08 -0.31 -0.04 7.15 6.83 2dllA5 TYR 110 HE2 -0.10 0.01 -0.17 -0.04 6.85 6.55 2dllA5 ARG 111 H -0.02 0.48 0.24 -0.55 8.46 8.60 2dllA5 ARG 111 HA 0.00 0.23 1.03 -0.75 4.34 4.84 2dllA5 ARG 111 HB2 -0.02 -0.03 -0.10 -0.04 1.90 1.70 2dllA5 ARG 111 HB3 -0.03 -0.04 0.04 -0.04 1.80 1.72 2dllA5 ARG 111 HG2 -0.01 0.14 -0.60 -0.04 1.67 1.16 2dllA5 ARG 111 HG3 0.01 -0.05 -0.14 -0.04 1.67 1.46 2dllA5 ARG 111 HD2 -0.00 -0.03 -0.11 -0.04 3.22 3.04 2dllA5 ARG 111 HD3 -0.01 -0.04 -0.12 -0.04 3.22 3.01 2dllA5 ILE 112 H 0.04 0.51 0.20 -0.55 8.25 8.45 2dllA5 ILE 112 HA -0.54 0.05 0.59 -0.75 4.18 3.53 2dllA5 ILE 112 HB 0.03 -0.05 0.27 -0.04 1.89 2.09 2dllA5 ILE 112 HG12 -0.32 -0.06 0.01 -0.04 1.49 1.08 2dllA5 ILE 112 HG13 0.25 0.14 0.14 -0.04 1.21 1.69 2dllA5 ILE 112 HG23 0.04 -0.00 -0.13 -0.04 0.93 0.79 2dllA5 ILE 112 HD13 0.34 -0.00 0.06 -0.04 0.88 1.23 2dllA5 VAL 113 H -0.01 0.41 0.54 -0.55 8.24 8.63 2dllA5 VAL 113 HA 0.03 -0.02 0.54 -0.75 4.13 3.93 2dllA5 VAL 113 HB 0.11 -0.03 -0.05 -0.04 2.12 2.11 2dllA5 VAL 113 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.86 2dllA5 VAL 113 HG23 0.06 -0.00 -0.25 -0.04 0.95 0.72 2dllA5 PRO 114 HA 0.06 0.06 0.39 -0.51 4.44 4.43 2dllA5 PRO 114 HB2 0.03 -0.13 0.19 -0.04 2.28 2.32 2dllA5 PRO 114 HB3 0.02 0.02 0.16 -0.04 2.02 2.18 2dllA5 PRO 114 HG2 0.02 0.22 -0.01 -0.04 2.03 2.22 2dllA5 PRO 114 HG3 0.02 -0.02 0.12 -0.04 2.03 2.11 2dllA5 PRO 114 HD2 0.03 0.02 0.16 -0.04 3.68 3.85 2dllA5 PRO 114 HD3 0.02 0.27 0.29 -0.04 3.65 4.18 2dllA5 GLU 115 H 0.04 0.08 0.17 -0.55 8.60 8.34 2dllA5 GLU 115 HA 0.05 0.10 0.44 -0.75 4.29 4.12 2dllA5 GLU 115 HB2 0.03 0.01 0.05 -0.04 2.09 2.15 2dllA5 GLU 115 HB3 0.04 0.00 0.14 -0.04 1.99 2.13 2dllA5 GLU 115 HG2 0.03 -0.02 0.15 -0.04 2.34 2.46 2dllA5 GLU 115 HG3 0.02 -0.00 0.05 -0.04 2.34 2.37 2dllA5 SER 116 H 0.03 0.07 -0.04 -0.55 8.46 7.97 2dllA5 SER 116 HA 0.02 0.23 0.80 -0.75 4.49 4.79 2dllA5 SER 116 HB2 0.02 -0.06 -0.02 -0.04 3.95 3.85 2dllA5 SER 116 HB3 0.02 0.02 0.03 -0.04 3.93 3.95 2dllA5 GLY 117 H 0.02 0.29 0.18 -0.55 8.43 8.36 2dllA5 GLY 117 HA2 0.01 0.14 0.57 -0.51 4.01 4.22 2dllA5 GLY 117 HA3 0.01 0.06 0.29 -0.51 4.01 3.87 2dllA5 PRO 118 HA 0.01 0.09 0.37 -0.51 4.44 4.40 2dllA5 PRO 118 HB2 0.00 0.03 0.11 -0.04 2.28 2.38 2dllA5 PRO 118 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2dllA5 PRO 118 HG2 0.00 0.04 -0.02 -0.04 2.03 2.02 2dllA5 PRO 118 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2dllA5 PRO 118 HD2 0.01 0.13 0.20 -0.04 3.68 3.97 2dllA5 PRO 118 HD3 0.01 0.14 0.17 -0.04 3.65 3.92 2dllA5 SER 119 H 0.01 -0.00 -0.98 -0.55 8.46 6.94 2dllA5 SER 119 HA 0.01 0.15 0.84 -0.75 4.49 4.73 2dllA5 SER 119 HB2 0.01 0.02 -0.04 -0.04 3.95 3.90 2dllA5 SER 119 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.83 2dllA5 SER 120 H 0.01 0.31 0.18 -0.55 8.46 8.41 2dllA5 SER 120 HA 0.01 0.12 0.64 -0.75 4.49 4.51 2dllA5 SER 120 HB2 0.01 0.02 -0.11 -0.04 3.95 3.83 2dllA5 SER 120 HB3 0.01 -0.09 0.02 -0.04 3.93 3.83 2dllA5 GLY 121 H 0.01 0.14 0.05 -0.55 8.43 8.09 2dllA5 GLY 121 HA2 0.00 0.25 0.70 -0.51 4.01 4.45 2dllA5 GLY 121 HA3 0.01 0.05 0.18 -0.51 4.01 3.75