============================================================================= 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 3.098 -9.920 0.554 -99.200 -91.000 TRP6 12 1.020 2.813 -7.617 0.132 -99.200 -91.000 TYR 22 0.840 8.089 -3.994 4.551 -99.200 -91.000 TRP 27 1.040 -1.436 -3.742 12.077 -99.200 -91.000 TRP6 27 1.020 -3.143 -4.316 10.553 -99.200 -91.000 PHE 35 1.000 -3.578 -1.885 6.299 -99.200 -91.000 TRP 39 1.040 -0.406 7.171 -2.587 -99.200 -91.000 TRP6 39 1.020 -1.013 4.892 -2.661 -99.200 -91.000 HIS 41 0.900 6.785 13.812 -5.576 -99.200 -91.000 TYR 47 0.840 13.422 7.817 -2.147 -99.200 -91.000 PHE 56 1.000 4.769 0.090 -3.029 -99.200 -91.000 TRP 59 1.040 1.997 -7.801 -4.871 -99.200 -91.000 TRP6 59 1.020 0.580 -9.312 -3.744 -99.200 -91.000 PHE 62 1.000 4.009 -14.363 -0.930 -99.200 -91.000 PHE 66 1.000 14.163 -9.099 -9.626 -99.200 -91.000 TRP 78 1.040 9.511 -4.459 -7.933 -99.200 -91.000 TRP6 78 1.020 11.589 -3.644 -7.169 -99.200 -91.000 PHE 92 1.000 -6.939 -5.962 2.314 -99.200 -91.000 TYR 107 0.840 -1.493 8.677 7.532 -99.200 -91.000 TYR 110 0.840 -6.651 1.502 1.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dllA13 GLY 1 HA2 0.01 -0.07 0.20 -0.51 4.01 3.64 2dllA13 GLY 1 HA3 0.01 -0.03 0.11 -0.51 4.01 3.60 2dllA13 SER 2 H 0.01 0.18 0.10 -0.55 8.46 8.20 2dllA13 SER 2 HA 0.02 0.16 0.78 -0.75 4.49 4.69 2dllA13 SER 2 HB2 0.01 0.11 -0.10 -0.04 3.95 3.93 2dllA13 SER 2 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 2dllA13 SER 3 H 0.02 0.24 0.07 -0.55 8.46 8.25 2dllA13 SER 3 HA 0.02 0.17 0.95 -0.75 4.49 4.88 2dllA13 SER 3 HB2 0.03 0.03 -0.10 -0.04 3.95 3.86 2dllA13 SER 3 HB3 0.04 0.01 0.15 -0.04 3.93 4.08 2dllA13 GLY 4 H 0.02 0.21 0.01 -0.55 8.43 8.13 2dllA13 GLY 4 HA2 0.02 0.12 0.51 -0.51 4.01 4.14 2dllA13 GLY 4 HA3 0.02 0.02 0.37 -0.51 4.01 3.91 2dllA13 SER 5 H 0.03 0.58 -0.11 -0.55 8.46 8.41 2dllA13 SER 5 HA 0.03 0.13 0.95 -0.75 4.49 4.85 2dllA13 SER 5 HB2 0.04 -0.05 -0.17 -0.04 3.95 3.72 2dllA13 SER 5 HB3 0.05 0.01 0.05 -0.04 3.93 4.00 2dllA13 SER 6 H 0.03 0.14 0.08 -0.55 8.46 8.17 2dllA13 SER 6 HA 0.04 0.05 0.45 -0.75 4.49 4.27 2dllA13 SER 6 HB2 0.03 -0.04 0.08 -0.04 3.95 3.98 2dllA13 SER 6 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 2dllA13 GLY 7 H 0.07 0.07 0.15 -0.55 8.43 8.17 2dllA13 GLY 7 HA2 0.11 -0.07 0.41 -0.51 4.01 3.95 2dllA13 GLY 7 HA3 0.06 0.23 0.76 -0.51 4.01 4.55 2dllA13 LYS 8 H 0.23 0.10 0.20 -0.55 8.42 8.40 2dllA13 LYS 8 HA 0.20 0.25 0.71 -0.75 4.32 4.73 2dllA13 LYS 8 HB2 0.26 -0.00 0.15 -0.04 1.87 2.24 2dllA13 LYS 8 HB3 0.44 -0.01 0.00 -0.04 1.79 2.19 2dllA13 LYS 8 HG2 0.17 0.06 0.02 -0.04 1.46 1.68 2dllA13 LYS 8 HG3 0.11 0.01 0.02 -0.04 1.46 1.56 2dllA13 LYS 8 HD2 0.10 0.06 0.02 -0.04 1.69 1.83 2dllA13 LYS 8 HD3 0.34 0.02 0.00 -0.04 1.68 2.01 2dllA13 LYS 8 HE2 0.21 0.01 0.03 -0.04 2.99 3.19 2dllA13 LYS 8 HE3 0.30 0.06 0.00 -0.04 2.99 3.31 2dllA13 LEU 9 H 0.43 0.06 0.04 -0.55 8.37 8.36 2dllA13 LEU 9 HA 0.23 0.02 0.29 -0.75 4.35 4.14 2dllA13 LEU 9 HB2 -0.91 0.02 0.07 -0.04 1.64 0.78 2dllA13 LEU 9 HB3 -0.27 0.01 -0.04 -0.04 1.64 1.31 2dllA13 LEU 9 HG -0.24 0.01 -0.26 -0.04 1.64 1.11 2dllA13 LEU 9 HD13 -0.78 -0.00 -0.03 -0.04 0.93 0.08 2dllA13 LEU 9 HD23 -0.53 0.02 -0.18 -0.04 0.89 0.16 2dllA13 ARG 10 H 0.01 0.05 -0.82 -0.55 8.46 7.15 2dllA13 ARG 10 HA 0.17 0.05 0.25 -0.75 4.34 4.06 2dllA13 ARG 10 HB2 0.11 0.02 0.00 -0.04 1.90 1.99 2dllA13 ARG 10 HB3 0.15 0.01 0.07 -0.04 1.80 1.99 2dllA13 ARG 10 HG2 0.21 -0.00 -0.24 -0.04 1.67 1.60 2dllA13 ARG 10 HG3 0.44 0.01 -0.08 -0.04 1.67 1.99 2dllA13 ARG 10 HD2 0.25 0.04 -0.05 -0.04 3.22 3.42 2dllA13 ARG 10 HD3 0.15 0.04 -0.01 -0.04 3.22 3.36 2dllA13 GLN 11 H 0.19 0.23 0.01 -0.55 8.47 8.35 2dllA13 GLN 11 HA 0.14 0.08 0.46 -0.75 4.36 4.29 2dllA13 GLN 11 HB2 0.12 0.02 0.09 -0.04 2.15 2.34 2dllA13 GLN 11 HB3 0.17 0.00 0.14 -0.04 2.02 2.30 2dllA13 GLN 11 HG2 0.10 0.01 -0.04 -0.04 2.40 2.43 2dllA13 GLN 11 HG3 0.08 0.00 -0.34 -0.04 2.39 2.09 2dllA13 GLN 11 HE21 0.03 -0.09 0.00 -0.04 6.97 6.87 2dllA13 GLN 11 HE22 0.03 0.04 -0.05 -0.04 7.69 7.68 2dllA13 TRP 12 H 0.34 0.39 -0.13 -0.55 7.97 8.03 2dllA13 TRP 12 HA -0.14 0.04 0.27 -0.75 4.62 4.03 2dllA13 TRP 12 HB2 0.05 0.00 -0.07 -0.04 3.23 3.17 2dllA13 TRP 12 HB3 0.19 -0.09 -0.05 -0.04 3.23 3.24 2dllA13 TRP 12 HD1 -1.18 0.03 -0.06 -0.04 7.22 5.97 2dllA13 TRP 12 HE1 -0.06 0.06 -0.27 -0.04 10.20 9.89 2dllA13 TRP 12 HE3 -0.21 -0.01 0.01 -0.04 7.59 7.34 2dllA13 TRP 12 HZ2 0.04 0.05 -0.14 -0.04 7.44 7.35 2dllA13 TRP 12 HZ3 -0.42 0.01 -0.06 -0.04 7.13 6.61 2dllA13 TRP 12 HH2 -0.27 -0.03 -0.18 -0.04 7.19 6.67 2dllA13 LEU 13 H 0.44 0.58 -0.11 -0.55 8.37 8.74 2dllA13 LEU 13 HA -0.88 -0.03 0.37 -0.75 4.35 3.06 2dllA13 LEU 13 HB2 0.26 -0.06 0.08 -0.04 1.64 1.88 2dllA13 LEU 13 HB3 0.10 0.13 0.09 -0.04 1.64 1.91 2dllA13 LEU 13 HG -0.40 -0.03 -0.22 -0.04 1.64 0.95 2dllA13 LEU 13 HD13 -0.26 -0.02 -0.04 -0.04 0.93 0.57 2dllA13 LEU 13 HD23 0.21 0.00 -0.11 -0.04 0.89 0.95 2dllA13 ILE 14 H 0.05 0.51 -0.09 -0.55 8.25 8.17 2dllA13 ILE 14 HA 0.03 -0.04 0.33 -0.75 4.18 3.74 2dllA13 ILE 14 HB 0.11 0.09 0.22 -0.04 1.89 2.27 2dllA13 ILE 14 HG12 0.32 -0.04 0.06 -0.04 1.49 1.79 2dllA13 ILE 14 HG13 0.24 0.10 0.18 -0.04 1.21 1.69 2dllA13 ILE 14 HG23 0.16 -0.02 -0.06 -0.04 0.93 0.97 2dllA13 ILE 14 HD13 0.21 -0.06 -0.08 -0.04 0.88 0.91 2dllA13 ASP 15 H -0.10 0.71 -0.42 -0.55 8.40 8.04 2dllA13 ASP 15 HA -0.03 -0.01 0.44 -0.75 4.63 4.27 2dllA13 ASP 15 HB2 -0.08 0.04 0.05 -0.04 2.71 2.68 2dllA13 ASP 15 HB3 -0.25 0.11 0.07 -0.04 2.70 2.59 2dllA13 GLN 16 H -0.39 0.55 -0.06 -0.55 8.47 8.03 2dllA13 GLN 16 HA -0.11 -0.00 0.51 -0.75 4.36 4.00 2dllA13 GLN 16 HB2 -0.56 0.07 0.14 -0.04 2.15 1.77 2dllA13 GLN 16 HB3 -0.29 -0.11 0.06 -0.04 2.02 1.64 2dllA13 GLN 16 HG2 -1.29 0.19 0.08 -0.04 2.40 1.34 2dllA13 GLN 16 HG3 -1.24 -0.10 -0.01 -0.04 2.39 0.99 2dllA13 GLN 16 HE21 -1.01 0.46 0.06 -0.04 6.97 6.43 2dllA13 GLN 16 HE22 -0.43 -0.06 -0.06 -0.04 7.69 7.09 2dllA13 ILE 17 H -0.29 0.52 -0.10 -0.55 8.25 7.83 2dllA13 ILE 17 HA -0.30 0.09 0.35 -0.75 4.18 3.56 2dllA13 ILE 17 HB -0.51 0.11 0.01 -0.04 1.89 1.47 2dllA13 ILE 17 HG12 -0.85 -0.04 -0.16 -0.04 1.49 0.41 2dllA13 ILE 17 HG13 -0.63 0.08 -0.10 -0.04 1.21 0.51 2dllA13 ILE 17 HG23 -1.97 -0.02 -0.30 -0.04 0.93 -1.40 2dllA13 ILE 17 HD13 -2.06 -0.02 -0.21 -0.04 0.88 -1.45 2dllA13 ASP 18 H 0.20 0.57 -0.10 -0.55 8.40 8.53 2dllA13 ASP 18 HA 0.45 0.00 0.36 -0.75 4.63 4.70 2dllA13 ASP 18 HB2 0.17 0.13 0.15 -0.04 2.71 3.12 2dllA13 ASP 18 HB3 0.06 0.03 0.07 -0.04 2.70 2.82 2dllA13 SER 19 H 0.01 0.34 -0.31 -0.55 8.46 7.95 2dllA13 SER 19 HA -0.01 0.02 0.42 -0.75 4.49 4.16 2dllA13 SER 19 HB2 -0.08 -0.09 0.02 -0.04 3.95 3.77 2dllA13 SER 19 HB3 -0.05 -0.01 0.12 -0.04 3.93 3.95 2dllA13 GLY 20 H -0.02 0.33 -0.28 -0.55 8.43 7.92 2dllA13 GLY 20 HA2 -0.03 0.17 0.36 -0.51 4.01 4.00 2dllA13 GLY 20 HA3 -0.01 0.04 0.42 -0.51 4.01 3.95 2dllA13 LYS 21 H -0.12 0.10 -0.14 -0.55 8.42 7.71 2dllA13 LYS 21 HA -0.17 0.11 0.45 -0.75 4.32 3.96 2dllA13 LYS 21 HB2 -0.82 -0.05 0.03 -0.04 1.87 0.99 2dllA13 LYS 21 HB3 -0.38 -0.04 0.03 -0.04 1.79 1.36 2dllA13 LYS 21 HG2 -0.15 0.12 -0.14 -0.04 1.46 1.25 2dllA13 LYS 21 HG3 -0.20 0.01 0.02 -0.04 1.46 1.24 2dllA13 LYS 21 HD2 -0.19 -0.03 -0.01 -0.04 1.69 1.42 2dllA13 LYS 21 HD3 -0.12 0.01 -0.01 -0.04 1.68 1.52 2dllA13 LYS 21 HE2 -0.12 0.02 -0.00 -0.04 2.99 2.84 2dllA13 LYS 21 HE3 -0.32 -0.01 -0.00 -0.04 2.99 2.61 2dllA13 TYR 22 H -0.07 0.06 -0.04 -0.55 8.29 7.68 2dllA13 TYR 22 HA -0.05 0.13 0.68 -0.75 4.56 4.57 2dllA13 TYR 22 HB2 -0.11 0.00 0.03 -0.04 3.06 2.94 2dllA13 TYR 22 HB3 -0.06 0.04 0.09 -0.04 2.98 3.01 2dllA13 TYR 22 HD2 -0.11 0.07 -0.01 -0.04 7.15 7.05 2dllA13 TYR 22 HE2 -0.15 0.07 -0.25 -0.04 6.85 6.48 2dllA13 PRO 23 HA 0.01 0.13 0.38 -0.51 4.44 4.46 2dllA13 PRO 23 HB2 0.04 0.02 -0.03 -0.04 2.28 2.27 2dllA13 PRO 23 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2dllA13 PRO 23 HG2 0.08 0.02 0.04 -0.04 2.03 2.13 2dllA13 PRO 23 HG3 0.05 -0.01 0.05 -0.04 2.03 2.07 2dllA13 PRO 23 HD2 0.14 0.06 0.23 -0.04 3.68 4.07 2dllA13 PRO 23 HD3 0.03 0.21 0.23 -0.04 3.65 4.08 2dllA13 GLY 24 H 0.00 0.15 0.05 -0.55 8.43 8.08 2dllA13 GLY 24 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.78 2dllA13 GLY 24 HA3 0.03 0.09 0.47 -0.51 4.01 4.09 2dllA13 LEU 25 H -0.00 0.38 -0.99 -0.55 8.37 7.21 2dllA13 LEU 25 HA -0.06 0.34 0.64 -0.75 4.35 4.52 2dllA13 LEU 25 HB2 -0.07 -0.03 0.03 -0.04 1.64 1.53 2dllA13 LEU 25 HB3 -0.06 0.08 0.08 -0.04 1.64 1.71 2dllA13 LEU 25 HG -0.35 -0.02 -0.19 -0.04 1.64 1.04 2dllA13 LEU 25 HD13 -0.11 -0.00 -0.11 -0.04 0.93 0.67 2dllA13 LEU 25 HD23 -0.29 -0.04 -0.23 -0.04 0.89 0.29 2dllA13 VAL 26 H -0.11 0.37 0.40 -0.55 8.24 8.35 2dllA13 VAL 26 HA -0.14 0.21 0.73 -0.75 4.13 4.18 2dllA13 VAL 26 HB 0.00 0.02 -0.01 -0.04 2.12 2.09 2dllA13 VAL 26 HG13 -0.04 0.08 -0.32 -0.04 0.97 0.64 2dllA13 VAL 26 HG23 -0.08 -0.03 -0.09 -0.04 0.95 0.71 2dllA13 TRP 27 H 0.13 0.24 0.10 -0.55 7.97 7.90 2dllA13 TRP 27 HA 0.13 0.01 0.67 -0.75 4.62 4.68 2dllA13 TRP 27 HB2 0.01 0.06 0.20 -0.04 3.23 3.46 2dllA13 TRP 27 HB3 0.03 -0.05 0.08 -0.04 3.23 3.25 2dllA13 TRP 27 HD1 -0.04 0.12 -0.07 -0.04 7.22 7.19 2dllA13 TRP 27 HE1 -0.11 0.00 -0.44 -0.04 10.20 9.62 2dllA13 TRP 27 HE3 0.15 -0.04 -0.64 -0.04 7.59 7.02 2dllA13 TRP 27 HZ2 -0.22 0.05 0.04 -0.04 7.44 7.27 2dllA13 TRP 27 HZ3 0.25 0.02 -0.74 -0.04 7.13 6.62 2dllA13 TRP 27 HH2 -0.19 -0.04 -0.06 -0.04 7.19 6.86 2dllA13 GLU 28 H 0.23 0.40 0.51 -0.55 8.60 9.19 2dllA13 GLU 28 HA 0.08 0.06 0.35 -0.75 4.29 4.02 2dllA13 GLU 28 HB2 0.12 -0.05 0.01 -0.04 2.09 2.12 2dllA13 GLU 28 HB3 0.07 -0.03 0.02 -0.04 1.99 2.01 2dllA13 GLU 28 HG2 0.03 0.05 -0.07 -0.04 2.34 2.31 2dllA13 GLU 28 HG3 0.06 -0.04 -0.29 -0.04 2.34 2.03 2dllA13 ASN 29 H 0.24 0.14 -0.18 -0.55 8.53 8.18 2dllA13 ASN 29 HA 0.07 0.29 0.91 -0.75 4.76 5.27 2dllA13 ASN 29 HB2 0.03 -0.14 0.19 -0.04 2.88 2.91 2dllA13 ASN 29 HB3 0.06 0.12 -0.01 -0.04 2.79 2.92 2dllA13 ASN 29 HD21 0.06 0.15 0.02 -0.04 7.03 7.21 2dllA13 ASN 29 HD22 0.09 -0.14 0.07 -0.04 7.74 7.72 2dllA13 GLU 30 H 0.01 0.14 0.18 -0.55 8.60 8.38 2dllA13 GLU 30 HA -0.02 0.26 0.64 -0.75 4.29 4.42 2dllA13 GLU 30 HB2 -0.02 -0.05 0.14 -0.04 2.09 2.12 2dllA13 GLU 30 HB3 -0.04 0.06 0.02 -0.04 1.99 1.99 2dllA13 GLU 30 HG2 -0.00 0.08 0.02 -0.04 2.34 2.40 2dllA13 GLU 30 HG3 0.01 -0.01 0.02 -0.04 2.34 2.31 2dllA13 GLU 31 H -0.05 0.00 0.03 -0.55 8.60 8.04 2dllA13 GLU 31 HA -0.13 0.15 0.35 -0.75 4.29 3.91 2dllA13 GLU 31 HB2 -0.09 0.09 0.05 -0.04 2.09 2.11 2dllA13 GLU 31 HB3 -0.06 0.03 0.10 -0.04 1.99 2.02 2dllA13 GLU 31 HG2 -0.02 -0.15 0.05 -0.04 2.34 2.18 2dllA13 GLU 31 HG3 -0.04 -0.12 -0.14 -0.04 2.34 2.00 2dllA13 LYS 32 H -0.19 -0.00 -0.97 -0.55 8.42 6.71 2dllA13 LYS 32 HA -1.02 0.05 0.14 -0.75 4.32 2.73 2dllA13 LYS 32 HB2 -0.78 0.24 0.09 -0.04 1.87 1.38 2dllA13 LYS 32 HB3 -2.22 -0.04 0.14 -0.04 1.79 -0.37 2dllA13 LYS 32 HG2 -0.50 0.23 -0.24 -0.04 1.46 0.91 2dllA13 LYS 32 HG3 -0.51 -0.02 -0.10 -0.04 1.46 0.79 2dllA13 LYS 32 HD2 -1.83 -0.05 -0.02 -0.04 1.69 -0.25 2dllA13 LYS 32 HD3 -0.81 0.01 0.01 -0.04 1.68 0.85 2dllA13 LYS 32 HE2 -0.24 -0.03 0.01 -0.04 2.99 2.69 2dllA13 LYS 32 HE3 -0.04 0.06 0.05 -0.04 2.99 3.01 2dllA13 SER 33 H -0.03 -0.13 -0.21 -0.55 8.46 7.54 2dllA13 SER 33 HA 0.05 0.28 0.80 -0.75 4.49 4.87 2dllA13 SER 33 HB2 0.05 -0.10 0.01 -0.04 3.95 3.87 2dllA13 SER 33 HB3 0.04 0.07 0.03 -0.04 3.93 4.03 2dllA13 ILE 34 H 0.32 -0.08 0.09 -0.55 8.25 8.02 2dllA13 ILE 34 HA 0.20 0.32 1.09 -0.75 4.18 5.04 2dllA13 ILE 34 HB 0.13 -0.14 0.14 -0.04 1.89 1.99 2dllA13 ILE 34 HG12 0.03 0.01 -0.02 -0.04 1.49 1.47 2dllA13 ILE 34 HG13 0.05 0.10 0.02 -0.04 1.21 1.34 2dllA13 ILE 34 HG23 0.02 0.04 -0.01 -0.04 0.93 0.94 2dllA13 ILE 34 HD13 0.06 -0.04 -0.13 -0.04 0.88 0.73 2dllA13 PHE 35 H -0.28 0.34 0.23 -0.55 8.34 8.07 2dllA13 PHE 35 HA -0.07 0.02 1.12 -0.75 4.62 4.93 2dllA13 PHE 35 HB2 -0.60 0.06 -0.06 -0.04 3.15 2.52 2dllA13 PHE 35 HB3 -1.27 -0.03 -0.28 -0.04 3.06 1.44 2dllA13 PHE 35 HD2 -0.21 0.01 -0.33 -0.04 7.28 6.70 2dllA13 PHE 35 HE2 -0.15 0.02 -0.15 -0.04 7.38 7.06 2dllA13 PHE 35 HZ 0.01 0.01 -0.14 -0.04 7.32 7.15 2dllA13 ARG 36 H -0.00 0.49 0.32 -0.55 8.46 8.72 2dllA13 ARG 36 HA 0.04 0.18 0.95 -0.75 4.34 4.75 2dllA13 ARG 36 HB2 -0.23 0.03 -0.16 -0.04 1.90 1.51 2dllA13 ARG 36 HB3 0.05 -0.03 -0.11 -0.04 1.80 1.67 2dllA13 ARG 36 HG2 -0.11 -0.07 -0.04 -0.04 1.67 1.40 2dllA13 ARG 36 HG3 -0.13 0.03 0.28 -0.04 1.67 1.81 2dllA13 ARG 36 HD2 -0.41 0.14 -0.00 -0.04 3.22 2.91 2dllA13 ARG 36 HD3 -1.17 -0.02 -0.07 -0.04 3.22 1.91 2dllA13 ILE 37 H 0.19 0.57 0.18 -0.55 8.25 8.65 2dllA13 ILE 37 HA 0.10 0.23 0.85 -0.75 4.18 4.62 2dllA13 ILE 37 HB 0.15 -0.03 -0.08 -0.04 1.89 1.88 2dllA13 ILE 37 HG12 0.20 0.17 -0.19 -0.04 1.49 1.63 2dllA13 ILE 37 HG13 0.02 -0.02 0.01 -0.04 1.21 1.19 2dllA13 ILE 37 HG23 0.35 -0.05 0.05 -0.04 0.93 1.24 2dllA13 ILE 37 HD13 0.13 -0.03 -0.08 -0.04 0.88 0.86 2dllA13 PRO 38 HA 0.27 0.25 0.57 -0.51 4.44 5.02 2dllA13 PRO 38 HB2 0.13 -0.02 0.00 -0.04 2.28 2.35 2dllA13 PRO 38 HB3 0.12 0.01 0.04 -0.04 2.02 2.15 2dllA13 PRO 38 HG2 0.10 -0.03 0.18 -0.04 2.03 2.24 2dllA13 PRO 38 HG3 0.08 0.27 0.14 -0.04 2.03 2.47 2dllA13 PRO 38 HD2 0.07 0.03 0.19 -0.04 3.68 3.93 2dllA13 PRO 38 HD3 0.06 0.14 -0.01 -0.04 3.65 3.80 2dllA13 TRP 39 H 0.38 0.56 0.14 -0.55 7.97 8.50 2dllA13 TRP 39 HA 0.12 0.13 0.91 -0.75 4.62 5.03 2dllA13 TRP 39 HB2 0.09 -0.05 -0.06 -0.04 3.23 3.17 2dllA13 TRP 39 HB3 0.06 -0.03 -0.00 -0.04 3.23 3.22 2dllA13 TRP 39 HD1 0.05 -0.03 -0.21 -0.04 7.22 7.00 2dllA13 TRP 39 HE1 0.05 -0.03 -0.08 -0.04 10.20 10.10 2dllA13 TRP 39 HE3 0.11 0.01 -0.21 -0.04 7.59 7.47 2dllA13 TRP 39 HZ2 0.07 -0.02 -0.04 -0.04 7.44 7.41 2dllA13 TRP 39 HZ3 0.06 -0.00 -0.08 -0.04 7.13 7.06 2dllA13 TRP 39 HH2 0.09 -0.00 -0.03 -0.04 7.19 7.20 2dllA13 LYS 40 H -0.12 0.23 0.08 -0.55 8.42 8.06 2dllA13 LYS 40 HA 0.12 0.20 0.93 -0.75 4.32 4.81 2dllA13 LYS 40 HB2 0.05 0.03 -0.14 -0.04 1.87 1.77 2dllA13 LYS 40 HB3 -0.05 -0.03 -0.06 -0.04 1.79 1.61 2dllA13 LYS 40 HG2 -0.15 0.09 0.01 -0.04 1.46 1.38 2dllA13 LYS 40 HG3 0.06 -0.00 0.15 -0.04 1.46 1.62 2dllA13 LYS 40 HD2 0.05 0.03 -0.01 -0.04 1.69 1.71 2dllA13 LYS 40 HD3 -0.04 -0.07 -0.01 -0.04 1.68 1.52 2dllA13 LYS 40 HE2 0.06 0.09 0.08 -0.04 2.99 3.18 2dllA13 LYS 40 HE3 0.03 -0.01 0.04 -0.04 2.99 3.02 2dllA13 HIS 41 H 0.15 0.15 0.12 -0.55 8.41 8.29 2dllA13 HIS 41 HA -0.06 0.10 0.62 -0.75 4.63 4.53 2dllA13 HIS 41 HB2 -0.02 0.02 0.06 -0.04 3.26 3.28 2dllA13 HIS 41 HB3 0.02 0.02 0.06 -0.04 3.20 3.25 2dllA13 HIS 41 HD2 -0.01 0.02 0.05 -0.04 6.97 6.98 2dllA13 HIS 41 HE1 -0.05 0.02 -0.13 -0.04 7.75 7.54 2dllA13 ALA 42 H -0.03 0.13 0.15 -0.55 8.40 8.10 2dllA13 ALA 42 HA -0.26 0.07 0.62 -0.75 4.34 4.02 2dllA13 ALA 42 HB3 -0.10 0.01 0.08 -0.04 1.41 1.36 2dllA13 GLY 43 H -0.31 0.04 0.22 -0.55 8.43 7.83 2dllA13 GLY 43 HA2 -0.06 0.04 0.29 -0.51 4.01 3.77 2dllA13 GLY 43 HA3 -0.05 0.12 0.42 -0.51 4.01 3.99 2dllA13 LYS 44 H -0.25 0.09 0.21 -0.55 8.42 7.92 2dllA13 LYS 44 HA -0.09 0.14 0.77 -0.75 4.32 4.38 2dllA13 LYS 44 HB2 -0.69 0.02 -0.00 -0.04 1.87 1.16 2dllA13 LYS 44 HB3 -0.26 -0.13 -0.04 -0.04 1.79 1.33 2dllA13 LYS 44 HG2 -0.16 0.31 -0.21 -0.04 1.46 1.36 2dllA13 LYS 44 HG3 -0.22 0.04 -0.08 -0.04 1.46 1.16 2dllA13 LYS 44 HD2 -0.04 0.06 0.02 -0.04 1.69 1.68 2dllA13 LYS 44 HD3 -0.04 -0.13 0.05 -0.04 1.68 1.51 2dllA13 LYS 44 HE2 -0.03 -0.23 0.21 -0.04 2.99 2.91 2dllA13 LYS 44 HE3 -0.04 0.21 0.17 -0.04 2.99 3.30 2dllA13 GLN 45 H 0.03 0.08 0.19 -0.55 8.47 8.23 2dllA13 GLN 45 HA 0.20 0.24 0.95 -0.75 4.36 5.00 2dllA13 GLN 45 HB2 0.04 -0.01 -0.01 -0.04 2.15 2.13 2dllA13 GLN 45 HB3 0.05 0.02 0.04 -0.04 2.02 2.09 2dllA13 GLN 45 HG2 0.07 0.01 0.09 -0.04 2.40 2.53 2dllA13 GLN 45 HG3 0.03 0.01 -0.00 -0.04 2.39 2.39 2dllA13 GLN 45 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 2dllA13 GLN 45 HE22 0.03 0.02 -0.06 -0.04 7.69 7.63 2dllA13 ASP 46 H 0.08 -0.04 0.18 -0.55 8.40 8.07 2dllA13 ASP 46 HA 0.06 0.10 0.41 -0.75 4.63 4.44 2dllA13 ASP 46 HB2 0.06 -0.07 0.15 -0.04 2.71 2.80 2dllA13 ASP 46 HB3 0.06 0.05 0.00 -0.04 2.70 2.77 2dllA13 TYR 47 H 0.33 -0.13 -0.50 -0.55 8.29 7.44 2dllA13 TYR 47 HA 0.01 0.10 0.39 -0.75 4.56 4.30 2dllA13 TYR 47 HB2 0.00 0.02 0.05 -0.04 3.06 3.09 2dllA13 TYR 47 HB3 -0.01 -0.05 -0.03 -0.04 2.98 2.84 2dllA13 TYR 47 HD2 -0.01 -0.09 -0.34 -0.04 7.15 6.67 2dllA13 TYR 47 HE2 -0.02 0.05 -0.00 -0.04 6.85 6.83 2dllA13 ASN 48 H -0.11 0.13 0.10 -0.55 8.53 8.10 2dllA13 ASN 48 HA -0.22 0.11 0.55 -0.75 4.76 4.44 2dllA13 ASN 48 HB2 -0.08 0.09 0.14 -0.04 2.88 3.00 2dllA13 ASN 48 HB3 -0.14 -0.00 0.19 -0.04 2.79 2.80 2dllA13 ASN 48 HD21 -0.03 0.07 0.03 -0.04 7.03 7.06 2dllA13 ASN 48 HD22 -0.03 0.04 -0.00 -0.04 7.74 7.71 2dllA13 ARG 49 H -0.30 0.29 0.25 -0.55 8.46 8.15 2dllA13 ARG 49 HA -0.49 0.14 0.50 -0.75 4.34 3.74 2dllA13 ARG 49 HB2 -0.07 -0.03 0.22 -0.04 1.90 1.98 2dllA13 ARG 49 HB3 0.00 -0.01 0.01 -0.04 1.80 1.76 2dllA13 ARG 49 HG2 -0.11 0.14 0.01 -0.04 1.67 1.66 2dllA13 ARG 49 HG3 0.03 0.03 0.10 -0.04 1.67 1.80 2dllA13 ARG 49 HD2 0.08 -0.05 0.03 -0.04 3.22 3.23 2dllA13 ARG 49 HD3 0.28 -0.04 0.03 -0.04 3.22 3.45 2dllA13 GLU 50 H -0.04 0.17 0.08 -0.55 8.60 8.26 2dllA13 GLU 50 HA 0.11 0.07 0.23 -0.75 4.29 3.95 2dllA13 GLU 50 HB2 0.05 0.08 -0.01 -0.04 2.09 2.16 2dllA13 GLU 50 HB3 0.06 0.03 0.09 -0.04 1.99 2.13 2dllA13 GLU 50 HG2 -0.03 -0.17 0.05 -0.04 2.34 2.15 2dllA13 GLU 50 HG3 -0.00 0.08 -0.14 -0.04 2.34 2.24 2dllA13 GLU 51 H -0.06 -0.02 -0.67 -0.55 8.60 7.31 2dllA13 GLU 51 HA 0.05 0.11 0.40 -0.75 4.29 4.09 2dllA13 GLU 51 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.06 2dllA13 GLU 51 HB3 -0.07 0.04 0.04 -0.04 1.99 1.97 2dllA13 GLU 51 HG2 0.04 0.05 -0.23 -0.04 2.34 2.16 2dllA13 GLU 51 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 2dllA13 ASP 52 H -0.05 0.36 -0.06 -0.55 8.40 8.11 2dllA13 ASP 52 HA 0.14 0.08 0.43 -0.75 4.63 4.53 2dllA13 ASP 52 HB2 0.23 0.02 0.15 -0.04 2.71 3.07 2dllA13 ASP 52 HB3 0.12 0.05 0.18 -0.04 2.70 3.01 2dllA13 ALA 53 H 0.13 0.60 -0.35 -0.55 8.40 8.23 2dllA13 ALA 53 HA 0.44 0.10 0.81 -0.75 4.34 4.94 2dllA13 ALA 53 HB3 0.35 -0.01 0.03 -0.04 1.41 1.75 2dllA13 ALA 54 H 0.17 0.44 -0.51 -0.55 8.40 7.96 2dllA13 ALA 54 HA 0.09 -0.01 0.50 -0.75 4.34 4.17 2dllA13 ALA 54 HB3 0.22 -0.02 0.18 -0.04 1.41 1.75 2dllA13 LEU 55 H 0.06 0.20 -0.22 -0.55 8.37 7.86 2dllA13 LEU 55 HA -0.41 0.16 0.61 -0.75 4.35 3.96 2dllA13 LEU 55 HB2 -1.53 0.06 0.05 -0.04 1.64 0.18 2dllA13 LEU 55 HB3 -0.46 0.04 0.13 -0.04 1.64 1.30 2dllA13 LEU 55 HG -0.24 -0.03 -0.43 -0.04 1.64 0.89 2dllA13 LEU 55 HD13 -1.03 0.00 -0.04 -0.04 0.93 -0.18 2dllA13 LEU 55 HD23 -0.55 0.02 -0.04 -0.04 0.89 0.28 2dllA13 PHE 56 H 0.08 0.17 -0.05 -0.55 8.34 7.98 2dllA13 PHE 56 HA 0.17 0.08 0.31 -0.75 4.62 4.42 2dllA13 PHE 56 HB2 0.19 -0.01 0.06 -0.04 3.15 3.35 2dllA13 PHE 56 HB3 0.25 -0.01 -0.27 -0.04 3.06 2.99 2dllA13 PHE 56 HD2 0.05 0.08 0.12 -0.04 7.28 7.49 2dllA13 PHE 56 HE2 -0.09 0.08 0.08 -0.04 7.38 7.41 2dllA13 PHE 56 HZ -0.29 0.06 0.03 -0.04 7.32 7.09 2dllA13 LYS 57 H 0.01 0.44 -0.36 -0.55 8.42 7.95 2dllA13 LYS 57 HA -1.41 -0.05 0.36 -0.75 4.32 2.46 2dllA13 LYS 57 HB2 -1.06 -0.06 -0.01 -0.04 1.87 0.69 2dllA13 LYS 57 HB3 -1.33 0.04 0.09 -0.04 1.79 0.55 2dllA13 LYS 57 HG2 -0.10 0.08 -0.09 -0.04 1.46 1.31 2dllA13 LYS 57 HG3 -0.14 0.01 -0.03 -0.04 1.46 1.25 2dllA13 LYS 57 HD2 -0.20 -0.06 -0.01 -0.04 1.69 1.38 2dllA13 LYS 57 HD3 -0.02 0.04 0.11 -0.04 1.68 1.77 2dllA13 LYS 57 HE2 -0.05 0.04 -0.02 -0.04 2.99 2.91 2dllA13 LYS 57 HE3 -0.24 -0.07 -0.06 -0.04 2.99 2.58 2dllA13 ALA 58 H 0.02 0.33 -0.30 -0.55 8.40 7.91 2dllA13 ALA 58 HA 0.13 -0.02 0.34 -0.75 4.34 4.03 2dllA13 ALA 58 HB3 0.35 0.05 0.12 -0.04 1.41 1.89 2dllA13 TRP 59 H 0.39 0.43 -0.48 -0.55 7.97 7.76 2dllA13 TRP 59 HA -0.82 -0.00 0.42 -0.75 4.62 3.46 2dllA13 TRP 59 HB2 -1.19 -0.04 0.06 -0.04 3.23 2.03 2dllA13 TRP 59 HB3 -0.23 0.29 0.20 -0.04 3.23 3.44 2dllA13 TRP 59 HD1 -0.11 0.06 -0.08 -0.04 7.22 7.04 2dllA13 TRP 59 HE1 -0.13 0.02 -0.09 -0.04 10.20 9.96 2dllA13 TRP 59 HE3 -3.25 0.06 -0.01 -0.04 7.59 4.35 2dllA13 TRP 59 HZ2 -0.16 0.02 0.04 -0.04 7.44 7.30 2dllA13 TRP 59 HZ3 -0.32 -0.04 -0.09 -0.04 7.13 6.63 2dllA13 TRP 59 HH2 -0.13 -0.36 0.12 -0.04 7.19 6.78 2dllA13 ALA 60 H -0.02 0.42 -0.01 -0.55 8.40 8.25 2dllA13 ALA 60 HA -0.25 -0.01 0.42 -0.75 4.34 3.74 2dllA13 ALA 60 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2dllA13 LEU 61 H -0.11 0.64 -0.04 -0.55 8.37 8.31 2dllA13 LEU 61 HA 0.06 -0.09 0.23 -0.75 4.35 3.79 2dllA13 LEU 61 HB2 0.03 0.03 0.03 -0.04 1.64 1.68 2dllA13 LEU 61 HB3 0.07 0.04 -0.07 -0.04 1.64 1.64 2dllA13 LEU 61 HG 0.15 -0.09 -0.06 -0.04 1.64 1.59 2dllA13 LEU 61 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 2dllA13 LEU 61 HD23 0.22 -0.04 0.01 -0.04 0.89 1.03 2dllA13 PHE 62 H 0.10 0.47 -0.21 -0.55 8.34 8.15 2dllA13 PHE 62 HA -0.04 -0.01 0.39 -0.75 4.62 4.21 2dllA13 PHE 62 HB2 0.16 -0.07 0.13 -0.04 3.15 3.33 2dllA13 PHE 62 HB3 -0.15 0.04 0.24 -0.04 3.06 3.14 2dllA13 PHE 62 HD2 -0.25 -0.02 -0.01 -0.04 7.28 6.96 2dllA13 PHE 62 HE2 0.04 -0.08 -0.04 -0.04 7.38 7.27 2dllA13 PHE 62 HZ 0.11 -0.03 -0.03 -0.04 7.32 7.32 2dllA13 LYS 63 H -0.45 0.47 -0.04 -0.55 8.42 7.85 2dllA13 LYS 63 HA -0.72 -0.05 0.48 -0.75 4.32 3.28 2dllA13 LYS 63 HB2 -1.02 0.07 0.25 -0.04 1.87 1.13 2dllA13 LYS 63 HB3 -0.75 -0.11 0.05 -0.04 1.79 0.94 2dllA13 LYS 63 HG2 -1.62 0.06 0.16 -0.04 1.46 0.02 2dllA13 LYS 63 HG3 -3.80 -0.11 0.06 -0.04 1.46 -2.42 2dllA13 LYS 63 HD2 -0.62 0.11 0.04 -0.04 1.69 1.18 2dllA13 LYS 63 HD3 -0.70 -0.14 0.02 -0.04 1.68 0.82 2dllA13 LYS 63 HE2 -0.26 -0.15 0.08 -0.04 2.99 2.62 2dllA13 LYS 63 HE3 -0.54 0.10 0.05 -0.04 2.99 2.55 2dllA13 GLY 64 H -0.36 0.27 0.06 -0.55 8.43 7.86 2dllA13 GLY 64 HA2 -0.16 0.03 0.53 -0.51 4.01 3.90 2dllA13 GLY 64 HA3 -0.12 -0.14 0.36 -0.51 4.01 3.60 2dllA13 LYS 65 H -0.01 0.06 0.03 -0.55 8.42 7.94 2dllA13 LYS 65 HA -0.01 0.29 0.82 -0.75 4.32 4.66 2dllA13 LYS 65 HB2 -0.05 0.07 -0.15 -0.04 1.87 1.70 2dllA13 LYS 65 HB3 -0.01 -0.08 0.15 -0.04 1.79 1.80 2dllA13 LYS 65 HG2 -0.03 0.10 0.03 -0.04 1.46 1.51 2dllA13 LYS 65 HG3 -0.04 -0.03 -0.02 -0.04 1.46 1.33 2dllA13 LYS 65 HD2 -0.02 -0.05 -0.10 -0.04 1.69 1.48 2dllA13 LYS 65 HD3 -0.01 -0.00 -0.61 -0.04 1.68 1.01 2dllA13 LYS 65 HE2 -0.05 -0.08 -0.15 -0.04 2.99 2.67 2dllA13 LYS 65 HE3 -0.04 0.06 -0.10 -0.04 2.99 2.87 2dllA13 PHE 66 H 0.12 0.32 0.05 -0.55 8.34 8.28 2dllA13 PHE 66 HA 0.03 0.16 0.91 -0.75 4.62 4.96 2dllA13 PHE 66 HB2 0.10 0.02 -0.14 -0.04 3.15 3.09 2dllA13 PHE 66 HB3 0.06 -0.01 -0.10 -0.04 3.06 2.97 2dllA13 PHE 66 HD2 0.08 -0.02 -0.14 -0.04 7.28 7.16 2dllA13 PHE 66 HE2 0.13 -0.04 -0.29 -0.04 7.38 7.14 2dllA13 PHE 66 HZ 0.17 0.02 -0.08 -0.04 7.32 7.39 2dllA13 ARG 67 H -0.43 0.16 0.10 -0.55 8.46 7.73 2dllA13 ARG 67 HA -0.37 0.17 0.88 -0.75 4.34 4.27 2dllA13 ARG 67 HB2 -0.21 0.05 0.00 -0.04 1.90 1.71 2dllA13 ARG 67 HB3 -0.16 0.06 0.02 -0.04 1.80 1.68 2dllA13 ARG 67 HG2 -0.23 -0.08 0.17 -0.04 1.67 1.50 2dllA13 ARG 67 HG3 -0.11 0.01 0.01 -0.04 1.67 1.55 2dllA13 ARG 67 HD2 -0.08 0.05 -0.05 -0.04 3.22 3.10 2dllA13 ARG 67 HD3 -0.06 -0.01 -0.00 -0.04 3.22 3.11 2dllA13 GLU 68 H -0.31 0.17 0.16 -0.55 8.60 8.07 2dllA13 GLU 68 HA -0.18 0.12 0.46 -0.75 4.29 3.94 2dllA13 GLU 68 HB2 -0.05 0.04 0.12 -0.04 2.09 2.16 2dllA13 GLU 68 HB3 -0.04 0.01 0.03 -0.04 1.99 1.96 2dllA13 GLU 68 HG2 0.20 0.01 0.04 -0.04 2.34 2.55 2dllA13 GLU 68 HG3 0.07 0.02 0.01 -0.04 2.34 2.40 2dllA13 GLY 69 H 0.10 0.18 0.10 -0.55 8.43 8.26 2dllA13 GLY 69 HA2 0.05 0.01 0.35 -0.51 4.01 3.92 2dllA13 GLY 69 HA3 0.00 0.09 0.47 -0.51 4.01 4.06 2dllA13 ILE 70 H -0.06 0.56 -0.29 -0.55 8.25 7.91 2dllA13 ILE 70 HA -0.00 0.02 0.34 -0.75 4.18 3.78 2dllA13 ILE 70 HB -0.09 -0.06 0.02 -0.04 1.89 1.72 2dllA13 ILE 70 HG12 -0.03 -0.02 0.03 -0.04 1.49 1.43 2dllA13 ILE 70 HG13 -0.05 0.07 0.08 -0.04 1.21 1.27 2dllA13 ILE 70 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2dllA13 ILE 70 HD13 -0.07 -0.01 0.01 -0.04 0.88 0.77 2dllA13 ASP 71 H -0.06 0.29 -0.14 -0.55 8.40 7.94 2dllA13 ASP 71 HA 0.11 0.12 0.75 -0.75 4.63 4.86 2dllA13 ASP 71 HB2 0.15 0.02 0.11 -0.04 2.71 2.95 2dllA13 ASP 71 HB3 0.44 0.04 -0.12 -0.04 2.70 3.02 2dllA13 LYS 72 H 0.12 0.10 0.12 -0.55 8.42 8.20 2dllA13 LYS 72 HA 0.13 0.12 0.52 -0.75 4.32 4.33 2dllA13 LYS 72 HB2 0.04 0.00 0.13 -0.04 1.87 2.01 2dllA13 LYS 72 HB3 0.01 -0.04 0.13 -0.04 1.79 1.85 2dllA13 LYS 72 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 2dllA13 LYS 72 HG3 0.01 0.13 0.01 -0.04 1.46 1.57 2dllA13 LYS 72 HD2 0.05 0.04 0.03 -0.04 1.69 1.76 2dllA13 LYS 72 HD3 0.03 -0.02 0.03 -0.04 1.68 1.68 2dllA13 LYS 72 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 2dllA13 LYS 72 HE3 0.00 -0.02 0.02 -0.04 2.99 2.94 2dllA13 PRO 73 HA -0.28 0.05 0.35 -0.51 4.44 4.05 2dllA13 PRO 73 HB2 0.08 -0.03 -0.05 -0.04 2.28 2.23 2dllA13 PRO 73 HB3 0.40 0.04 0.05 -0.04 2.02 2.46 2dllA13 PRO 73 HG2 0.09 0.00 0.04 -0.04 2.03 2.12 2dllA13 PRO 73 HG3 0.28 0.01 0.07 -0.04 2.03 2.35 2dllA13 PRO 73 HD2 0.11 0.06 0.24 -0.04 3.68 4.06 2dllA13 PRO 73 HD3 0.32 0.30 0.29 -0.04 3.65 4.52 2dllA13 ASP 74 H -1.25 0.13 0.02 -0.55 8.40 6.74 2dllA13 ASP 74 HA -0.49 0.21 0.68 -0.75 4.63 4.27 2dllA13 ASP 74 HB2 -0.32 0.20 -0.24 -0.04 2.71 2.31 2dllA13 ASP 74 HB3 -0.49 -0.12 0.13 -0.04 2.70 2.19 2dllA13 PRO 75 HA -0.30 0.03 0.35 -0.51 4.44 4.02 2dllA13 PRO 75 HB2 -0.16 0.07 0.03 -0.04 2.28 2.17 2dllA13 PRO 75 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 2dllA13 PRO 75 HG2 -0.10 0.07 0.05 -0.04 2.03 2.01 2dllA13 PRO 75 HG3 -0.04 0.02 0.01 -0.04 2.03 1.98 2dllA13 PRO 75 HD2 -0.31 0.16 0.16 -0.04 3.68 3.66 2dllA13 PRO 75 HD3 -0.47 0.15 -0.04 -0.04 3.65 3.26 2dllA13 PRO 76 HA -0.17 0.06 0.35 -0.51 4.44 4.17 2dllA13 PRO 76 HB2 -0.18 0.03 -0.00 -0.04 2.28 2.09 2dllA13 PRO 76 HB3 -0.13 0.07 0.05 -0.04 2.02 1.97 2dllA13 PRO 76 HG2 -0.17 0.10 0.02 -0.04 2.03 1.93 2dllA13 PRO 76 HG3 -0.14 0.07 0.04 -0.04 2.03 1.96 2dllA13 PRO 76 HD2 -0.37 -0.06 -0.30 -0.04 3.68 2.91 2dllA13 PRO 76 HD3 -0.23 0.15 0.09 -0.04 3.65 3.62 2dllA13 THR 77 H -0.35 0.26 -0.24 -0.55 8.28 7.40 2dllA13 THR 77 HA -0.08 0.03 0.40 -0.75 4.39 4.00 2dllA13 THR 77 HB -0.39 0.08 0.10 -0.04 4.32 4.07 2dllA13 THR 77 HG23 -0.00 0.00 -0.07 -0.04 1.22 1.11 2dllA13 TRP 78 H -0.38 0.33 -0.12 -0.55 7.97 7.24 2dllA13 TRP 78 HA 0.09 0.04 0.32 -0.75 4.62 4.31 2dllA13 TRP 78 HB2 -0.00 0.10 0.08 -0.04 3.23 3.37 2dllA13 TRP 78 HB3 0.19 -0.09 -0.32 -0.04 3.23 2.97 2dllA13 TRP 78 HD1 -0.03 0.00 -0.08 -0.04 7.22 7.07 2dllA13 TRP 78 HE1 -0.34 0.04 -0.06 -0.04 10.20 9.79 2dllA13 TRP 78 HE3 0.01 0.01 0.00 -0.04 7.59 7.58 2dllA13 TRP 78 HZ2 -0.46 0.05 -0.04 -0.04 7.44 6.95 2dllA13 TRP 78 HZ3 0.00 0.01 -0.08 -0.04 7.13 7.02 2dllA13 TRP 78 HH2 -0.03 0.04 -0.07 -0.04 7.19 7.10 2dllA13 LYS 79 H -0.03 0.60 -0.20 -0.55 8.42 8.24 2dllA13 LYS 79 HA -0.32 0.02 0.46 -0.75 4.32 3.73 2dllA13 LYS 79 HB2 -0.42 0.07 0.09 -0.04 1.87 1.56 2dllA13 LYS 79 HB3 -0.23 -0.02 0.16 -0.04 1.79 1.66 2dllA13 LYS 79 HG2 -0.50 -0.03 -0.01 -0.04 1.46 0.88 2dllA13 LYS 79 HG3 -1.24 0.01 0.02 -0.04 1.46 0.22 2dllA13 LYS 79 HD2 -0.46 0.06 0.00 -0.04 1.69 1.26 2dllA13 LYS 79 HD3 -0.30 -0.04 -0.00 -0.04 1.68 1.29 2dllA13 LYS 79 HE2 -0.24 -0.01 -0.07 -0.04 2.99 2.62 2dllA13 LYS 79 HE3 -0.20 0.01 -0.02 -0.04 2.99 2.74 2dllA13 THR 80 H -0.06 0.54 0.11 -0.55 8.28 8.33 2dllA13 THR 80 HA 0.03 -0.01 0.33 -0.75 4.39 4.00 2dllA13 THR 80 HB 0.00 0.01 0.17 -0.04 4.32 4.46 2dllA13 THR 80 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 2dllA13 ARG 81 H 0.09 0.51 -0.12 -0.55 8.46 8.39 2dllA13 ARG 81 HA 0.11 -0.03 0.34 -0.75 4.34 4.00 2dllA13 ARG 81 HB2 0.23 0.23 0.13 -0.04 1.90 2.45 2dllA13 ARG 81 HB3 0.28 -0.06 -0.04 -0.04 1.80 1.94 2dllA13 ARG 81 HG2 0.13 -0.05 -0.03 -0.04 1.67 1.68 2dllA13 ARG 81 HG3 0.11 -0.04 0.03 -0.04 1.67 1.72 2dllA13 ARG 81 HD2 0.07 -0.13 0.05 -0.04 3.22 3.17 2dllA13 ARG 81 HD3 0.05 0.08 0.14 -0.04 3.22 3.45 2dllA13 LEU 82 H 0.22 0.44 -0.28 -0.55 8.37 8.20 2dllA13 LEU 82 HA -0.19 -0.06 0.48 -0.75 4.35 3.83 2dllA13 LEU 82 HB2 0.19 0.14 0.24 -0.04 1.64 2.17 2dllA13 LEU 82 HB3 0.28 0.03 0.25 -0.04 1.64 2.17 2dllA13 LEU 82 HG -0.25 -0.04 -0.11 -0.04 1.64 1.20 2dllA13 LEU 82 HD13 -1.19 -0.02 0.02 -0.04 0.93 -0.29 2dllA13 LEU 82 HD23 -0.33 -0.01 -0.02 -0.04 0.89 0.49 2dllA13 ARG 83 H 0.16 0.71 0.12 -0.55 8.46 8.90 2dllA13 ARG 83 HA 0.24 -0.03 0.30 -0.75 4.34 4.09 2dllA13 ARG 83 HB2 0.12 0.11 0.09 -0.04 1.90 2.18 2dllA13 ARG 83 HB3 0.20 -0.03 -0.06 -0.04 1.80 1.87 2dllA13 ARG 83 HG2 0.49 -0.01 0.02 -0.04 1.67 2.13 2dllA13 ARG 83 HG3 0.08 0.01 -0.03 -0.04 1.67 1.68 2dllA13 ARG 83 HD2 0.08 -0.01 -0.05 -0.04 3.22 3.21 2dllA13 ARG 83 HD3 0.07 -0.04 -0.08 -0.04 3.22 3.12 2dllA13 CYS 84 H 0.09 0.51 -0.67 -0.55 8.50 7.88 2dllA13 CYS 84 HA 0.07 0.01 0.49 -0.75 4.58 4.40 2dllA13 CYS 84 HB2 0.07 0.07 0.06 -0.04 2.97 3.13 2dllA13 CYS 84 HB3 0.07 0.06 0.16 -0.04 2.97 3.22 2dllA13 ALA 85 H 0.03 0.51 0.22 -0.55 8.40 8.61 2dllA13 ALA 85 HA 0.01 -0.05 0.42 -0.75 4.34 3.96 2dllA13 ALA 85 HB3 -0.10 -0.00 0.15 -0.04 1.41 1.42 2dllA13 LEU 86 H -0.10 0.61 -0.22 -0.55 8.37 8.12 2dllA13 LEU 86 HA -0.16 -0.05 0.27 -0.75 4.35 3.66 2dllA13 LEU 86 HB2 -0.09 -0.07 -0.07 -0.04 1.64 1.37 2dllA13 LEU 86 HB3 0.03 0.13 -0.07 -0.04 1.64 1.70 2dllA13 LEU 86 HG -0.14 0.07 -0.14 -0.04 1.64 1.38 2dllA13 LEU 86 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.67 2dllA13 LEU 86 HD23 -0.21 -0.01 -0.12 -0.04 0.89 0.51 2dllA13 ASN 87 H 0.04 0.32 -0.38 -0.55 8.53 7.97 2dllA13 ASN 87 HA 0.11 0.04 0.45 -0.75 4.76 4.61 2dllA13 ASN 87 HB2 0.09 0.08 0.17 -0.04 2.88 3.17 2dllA13 ASN 87 HB3 0.06 -0.00 0.17 -0.04 2.79 2.98 2dllA13 ASN 87 HD21 0.05 -0.01 -0.09 -0.04 7.03 6.94 2dllA13 ASN 87 HD22 0.04 -0.06 -0.05 -0.04 7.74 7.63 2dllA13 LYS 88 H 0.03 0.67 0.09 -0.55 8.42 8.66 2dllA13 LYS 88 HA 0.04 -0.03 0.34 -0.75 4.32 3.91 2dllA13 LYS 88 HB2 0.02 0.03 0.15 -0.04 1.87 2.04 2dllA13 LYS 88 HB3 0.03 -0.09 -0.01 -0.04 1.79 1.68 2dllA13 LYS 88 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 2dllA13 LYS 88 HG3 0.04 -0.07 -0.05 -0.04 1.46 1.34 2dllA13 LYS 88 HD2 0.03 -0.03 0.01 -0.04 1.69 1.67 2dllA13 LYS 88 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 2dllA13 LYS 88 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 2dllA13 LYS 88 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2dllA13 SER 89 H -0.02 0.69 -0.15 -0.55 8.46 8.43 2dllA13 SER 89 HA 0.00 -0.14 0.39 -0.75 4.49 3.99 2dllA13 SER 89 HB2 -0.15 0.23 0.10 -0.04 3.95 4.09 2dllA13 SER 89 HB3 -0.18 -0.13 -0.02 -0.04 3.93 3.57 2dllA13 ASN 90 H 0.05 0.06 0.36 -0.55 8.53 8.45 2dllA13 ASN 90 HA 0.09 0.23 0.54 -0.75 4.76 4.86 2dllA13 ASN 90 HB2 0.05 0.06 0.21 -0.04 2.88 3.16 2dllA13 ASN 90 HB3 0.06 -0.11 0.18 -0.04 2.79 2.88 2dllA13 ASN 90 HD21 0.05 -0.04 -0.00 -0.04 7.03 7.00 2dllA13 ASN 90 HD22 0.04 -0.03 -0.03 -0.04 7.74 7.69 2dllA13 ASP 91 H 0.11 0.00 0.00 -0.55 8.40 7.97 2dllA13 ASP 91 HA 0.15 0.08 0.31 -0.75 4.63 4.41 2dllA13 ASP 91 HB2 0.25 -0.08 -0.02 -0.04 2.71 2.82 2dllA13 ASP 91 HB3 0.25 0.12 0.06 -0.04 2.70 3.09 2dllA13 PHE 92 H 0.34 0.11 -1.10 -0.55 8.34 7.14 2dllA13 PHE 92 HA 0.13 -0.01 0.95 -0.75 4.62 4.93 2dllA13 PHE 92 HB2 0.10 0.20 0.04 -0.04 3.15 3.45 2dllA13 PHE 92 HB3 0.18 -0.01 -0.08 -0.04 3.06 3.11 2dllA13 PHE 92 HD2 0.10 -0.05 -0.35 -0.04 7.28 6.94 2dllA13 PHE 92 HE2 0.15 -0.02 -0.10 -0.04 7.38 7.36 2dllA13 PHE 92 HZ 0.13 0.10 0.01 -0.04 7.32 7.52 2dllA13 GLU 93 H 0.08 0.57 0.41 -0.55 8.60 9.11 2dllA13 GLU 93 HA 0.06 0.24 0.99 -0.75 4.29 4.82 2dllA13 GLU 93 HB2 0.02 0.07 0.07 -0.04 2.09 2.21 2dllA13 GLU 93 HB3 -0.04 -0.15 0.06 -0.04 1.99 1.81 2dllA13 GLU 93 HG2 -0.06 -0.06 0.10 -0.04 2.34 2.28 2dllA13 GLU 93 HG3 -0.01 0.06 0.03 -0.04 2.34 2.39 2dllA13 GLU 94 H -0.15 0.21 0.18 -0.55 8.60 8.30 2dllA13 GLU 94 HA -1.71 0.15 0.93 -0.75 4.29 2.90 2dllA13 GLU 94 HB2 -0.75 0.07 -0.00 -0.04 2.09 1.37 2dllA13 GLU 94 HB3 -0.26 0.02 0.17 -0.04 1.99 1.88 2dllA13 GLU 94 HG2 -0.29 -0.09 -0.08 -0.04 2.34 1.85 2dllA13 GLU 94 HG3 -0.58 0.06 -0.36 -0.04 2.34 1.41 2dllA13 LEU 95 H -0.62 0.58 0.37 -0.55 8.37 8.16 2dllA13 LEU 95 HA -0.20 0.08 0.86 -0.75 4.35 4.34 2dllA13 LEU 95 HB2 -0.15 -0.01 -0.15 -0.04 1.64 1.29 2dllA13 LEU 95 HB3 -0.11 -0.09 -0.05 -0.04 1.64 1.34 2dllA13 LEU 95 HG -0.19 -0.07 -0.35 -0.04 1.64 0.99 2dllA13 LEU 95 HD13 -0.07 0.06 -0.28 -0.04 0.93 0.61 2dllA13 LEU 95 HD23 -0.11 0.02 -0.31 -0.04 0.89 0.46 2dllA13 VAL 96 H -0.18 0.25 0.17 -0.55 8.24 7.93 2dllA13 VAL 96 HA -0.18 0.15 0.74 -0.75 4.13 4.08 2dllA13 VAL 96 HB -0.12 0.04 -0.02 -0.04 2.12 1.97 2dllA13 VAL 96 HG13 -0.16 0.02 0.02 -0.04 0.97 0.81 2dllA13 VAL 96 HG23 -0.16 0.02 0.02 -0.04 0.95 0.78 2dllA13 GLU 97 H -0.10 0.06 0.08 -0.55 8.60 8.09 2dllA13 GLU 97 HA -0.07 0.10 0.37 -0.75 4.29 3.94 2dllA13 GLU 97 HB2 -0.05 -0.01 0.00 -0.04 2.09 1.99 2dllA13 GLU 97 HB3 -0.05 0.06 0.06 -0.04 1.99 2.02 2dllA13 GLU 97 HG2 -0.06 0.03 0.09 -0.04 2.34 2.35 2dllA13 GLU 97 HG3 -0.08 -0.08 0.13 -0.04 2.34 2.28 2dllA13 ARG 98 H -0.08 -0.03 -0.50 -0.55 8.46 7.30 2dllA13 ARG 98 HA -0.03 0.16 0.62 -0.75 4.34 4.34 2dllA13 ARG 98 HB2 -0.01 0.03 -0.09 -0.04 1.90 1.78 2dllA13 ARG 98 HB3 0.02 0.02 0.04 -0.04 1.80 1.84 2dllA13 ARG 98 HG2 -0.02 0.01 -0.16 -0.04 1.67 1.46 2dllA13 ARG 98 HG3 -0.05 -0.08 -0.09 -0.04 1.67 1.41 2dllA13 ARG 98 HD2 -0.01 0.00 -0.08 -0.04 3.22 3.10 2dllA13 ARG 98 HD3 0.01 0.03 -0.05 -0.04 3.22 3.17 2dllA13 SER 99 H -0.12 -0.02 -0.43 -0.55 8.46 7.34 2dllA13 SER 99 HA -0.28 -0.02 0.54 -0.75 4.49 3.98 2dllA13 SER 99 HB2 -0.22 0.04 0.26 -0.04 3.95 3.98 2dllA13 SER 99 HB3 -0.18 0.05 0.44 -0.04 3.93 4.20 2dllA13 GLN 100 H -0.92 0.41 0.31 -0.55 8.47 7.72 2dllA13 GLN 100 HA -0.20 0.11 0.99 -0.75 4.36 4.51 2dllA13 GLN 100 HB2 -0.62 0.04 0.22 -0.04 2.15 1.75 2dllA13 GLN 100 HB3 -0.11 -0.10 0.03 -0.04 2.02 1.80 2dllA13 GLN 100 HG2 -0.16 0.26 -0.42 -0.04 2.40 2.03 2dllA13 GLN 100 HG3 0.07 -0.03 -0.01 -0.04 2.39 2.37 2dllA13 GLN 100 HE21 -0.08 0.29 -0.14 -0.04 6.97 7.00 2dllA13 GLN 100 HE22 -0.03 -0.08 -0.01 -0.04 7.69 7.53 2dllA13 LEU 101 H -0.12 0.20 0.13 -0.55 8.37 8.03 2dllA13 LEU 101 HA -0.02 0.16 1.01 -0.75 4.35 4.74 2dllA13 LEU 101 HB2 -0.04 0.01 0.02 -0.04 1.64 1.59 2dllA13 LEU 101 HB3 0.01 0.05 0.11 -0.04 1.64 1.78 2dllA13 LEU 101 HG -0.14 -0.04 -0.25 -0.04 1.64 1.17 2dllA13 LEU 101 HD13 -0.10 0.01 -0.06 -0.04 0.93 0.73 2dllA13 LEU 101 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 2dllA13 ASP 102 H -0.05 0.02 0.06 -0.55 8.40 7.88 2dllA13 ASP 102 HA 0.00 0.20 0.61 -0.75 4.63 4.68 2dllA13 ASP 102 HB2 -0.02 -0.01 0.10 -0.04 2.71 2.73 2dllA13 ASP 102 HB3 -0.01 0.02 0.18 -0.04 2.70 2.85 2dllA13 ILE 103 H 0.01 0.09 -0.88 -0.55 8.25 6.92 2dllA13 ILE 103 HA 0.03 0.19 0.82 -0.75 4.18 4.47 2dllA13 ILE 103 HB 0.08 -0.07 -0.03 -0.04 1.89 1.83 2dllA13 ILE 103 HG12 -0.01 -0.21 -0.35 -0.04 1.49 0.89 2dllA13 ILE 103 HG13 0.09 0.03 -0.55 -0.04 1.21 0.75 2dllA13 ILE 103 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 2dllA13 ILE 103 HD13 0.28 0.03 0.02 -0.04 0.88 1.16 2dllA13 SER 104 H 0.05 0.13 0.07 -0.55 8.46 8.16 2dllA13 SER 104 HA 0.05 0.04 0.30 -0.75 4.49 4.12 2dllA13 SER 104 HB2 0.04 -0.01 0.13 -0.04 3.95 4.07 2dllA13 SER 104 HB3 0.06 -0.02 0.04 -0.04 3.93 3.97 2dllA13 ASP 105 H 0.10 -0.02 -0.55 -0.55 8.40 7.38 2dllA13 ASP 105 HA 0.11 0.22 0.95 -0.75 4.63 5.16 2dllA13 ASP 105 HB2 0.11 -0.09 0.04 -0.04 2.71 2.72 2dllA13 ASP 105 HB3 0.13 0.04 -0.04 -0.04 2.70 2.80 2dllA13 PRO 106 HA 0.06 0.26 0.76 -0.51 4.44 5.00 2dllA13 PRO 106 HB2 0.18 0.08 0.17 -0.04 2.28 2.67 2dllA13 PRO 106 HB3 0.09 0.07 0.30 -0.04 2.02 2.43 2dllA13 PRO 106 HG2 0.16 0.03 0.08 -0.04 2.03 2.26 2dllA13 PRO 106 HG3 0.13 -0.05 0.18 -0.04 2.03 2.25 2dllA13 PRO 106 HD2 0.12 -0.01 0.24 -0.04 3.68 3.99 2dllA13 PRO 106 HD3 0.10 0.31 0.04 -0.04 3.65 4.05 2dllA13 TYR 107 H -0.15 0.53 0.31 -0.55 8.29 8.43 2dllA13 TYR 107 HA 0.22 -0.03 0.86 -0.75 4.56 4.86 2dllA13 TYR 107 HB2 0.10 0.02 -0.36 -0.04 3.06 2.78 2dllA13 TYR 107 HB3 0.10 0.06 -0.39 -0.04 2.98 2.70 2dllA13 TYR 107 HD2 0.04 0.13 -0.25 -0.04 7.15 7.03 2dllA13 TYR 107 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.77 2dllA13 LYS 108 H 0.31 0.69 0.30 -0.55 8.42 9.18 2dllA13 LYS 108 HA -0.10 0.08 1.02 -0.75 4.32 4.56 2dllA13 LYS 108 HB2 -0.00 0.01 0.10 -0.04 1.87 1.93 2dllA13 LYS 108 HB3 0.05 0.06 -0.07 -0.04 1.79 1.79 2dllA13 LYS 108 HG2 -0.33 0.01 -0.02 -0.04 1.46 1.08 2dllA13 LYS 108 HG3 -0.30 -0.01 -0.17 -0.04 1.46 0.94 2dllA13 LYS 108 HD2 -1.88 -0.01 -0.08 -0.04 1.69 -0.32 2dllA13 LYS 108 HD3 -1.12 0.02 -0.07 -0.04 1.68 0.46 2dllA13 LYS 108 HE2 -0.61 -0.00 -0.09 -0.04 2.99 2.24 2dllA13 LYS 108 HE3 -1.70 -0.01 -0.08 -0.04 2.99 1.16 2dllA13 VAL 109 H -0.05 0.16 0.25 -0.55 8.24 8.05 2dllA13 VAL 109 HA 0.03 0.22 0.91 -0.75 4.13 4.53 2dllA13 VAL 109 HB -0.05 0.05 0.08 -0.04 2.12 2.16 2dllA13 VAL 109 HG13 -0.04 0.00 0.01 -0.04 0.97 0.90 2dllA13 VAL 109 HG23 0.19 -0.00 -0.19 -0.04 0.95 0.91 2dllA13 TYR 110 H -0.24 0.52 0.41 -0.55 8.29 8.42 2dllA13 TYR 110 HA -0.18 -0.09 1.03 -0.75 4.56 4.56 2dllA13 TYR 110 HB2 -0.70 -0.04 -0.00 -0.04 3.06 2.28 2dllA13 TYR 110 HB3 -0.30 0.05 0.07 -0.04 2.98 2.76 2dllA13 TYR 110 HD2 -0.07 0.03 -0.52 -0.04 7.15 6.55 2dllA13 TYR 110 HE2 -0.08 0.04 -0.21 -0.04 6.85 6.55 2dllA13 ARG 111 H -0.04 0.83 0.32 -0.55 8.46 9.01 2dllA13 ARG 111 HA -0.03 0.16 0.96 -0.75 4.34 4.67 2dllA13 ARG 111 HB2 -0.05 -0.02 -0.15 -0.04 1.90 1.65 2dllA13 ARG 111 HB3 -0.05 -0.04 0.00 -0.04 1.80 1.67 2dllA13 ARG 111 HG2 -0.01 0.12 -0.52 -0.04 1.67 1.22 2dllA13 ARG 111 HG3 -0.00 -0.04 -0.09 -0.04 1.67 1.50 2dllA13 ARG 111 HD2 -0.02 -0.04 -0.10 -0.04 3.22 3.03 2dllA13 ARG 111 HD3 -0.02 -0.03 -0.11 -0.04 3.22 3.01 2dllA13 ILE 112 H 0.03 0.40 0.19 -0.55 8.25 8.32 2dllA13 ILE 112 HA -0.38 0.05 0.65 -0.75 4.18 3.74 2dllA13 ILE 112 HB 0.03 -0.03 0.25 -0.04 1.89 2.10 2dllA13 ILE 112 HG12 -0.56 -0.03 -0.00 -0.04 1.49 0.85 2dllA13 ILE 112 HG13 0.18 0.02 0.08 -0.04 1.21 1.45 2dllA13 ILE 112 HG23 -0.03 -0.00 -0.17 -0.04 0.93 0.69 2dllA13 ILE 112 HD13 0.34 -0.00 0.03 -0.04 0.88 1.21 2dllA13 VAL 113 H -0.01 0.38 0.49 -0.55 8.24 8.55 2dllA13 VAL 113 HA 0.02 -0.03 0.52 -0.75 4.13 3.89 2dllA13 VAL 113 HB 0.09 0.08 0.19 -0.04 2.12 2.43 2dllA13 VAL 113 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.91 2dllA13 VAL 113 HG23 0.05 -0.02 -0.03 -0.04 0.95 0.90 2dllA13 PRO 114 HA 0.05 0.08 0.37 -0.51 4.44 4.43 2dllA13 PRO 114 HB2 0.02 -0.11 0.01 -0.04 2.28 2.16 2dllA13 PRO 114 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 2dllA13 PRO 114 HG2 0.02 -0.04 -0.18 -0.04 2.03 1.79 2dllA13 PRO 114 HG3 0.01 0.03 0.00 -0.04 2.03 2.03 2dllA13 PRO 114 HD2 0.02 0.04 0.17 -0.04 3.68 3.87 2dllA13 PRO 114 HD3 0.02 0.26 0.25 -0.04 3.65 4.13 2dllA13 GLU 115 H 0.04 0.10 0.13 -0.55 8.60 8.32 2dllA13 GLU 115 HA 0.05 0.15 0.53 -0.75 4.29 4.26 2dllA13 GLU 115 HB2 0.04 0.01 0.05 -0.04 2.09 2.14 2dllA13 GLU 115 HB3 0.05 0.01 0.11 -0.04 1.99 2.11 2dllA13 GLU 115 HG2 0.03 -0.02 0.13 -0.04 2.34 2.44 2dllA13 GLU 115 HG3 0.03 0.04 0.03 -0.04 2.34 2.40 2dllA13 SER 116 H 0.03 0.08 -0.06 -0.55 8.46 7.96 2dllA13 SER 116 HA 0.02 0.10 0.58 -0.75 4.49 4.44 2dllA13 SER 116 HB2 0.02 0.09 -0.09 -0.04 3.95 3.93 2dllA13 SER 116 HB3 0.02 -0.07 -0.02 -0.04 3.93 3.81 2dllA13 GLY 117 H 0.01 0.12 0.04 -0.55 8.43 8.06 2dllA13 GLY 117 HA2 0.01 0.10 0.51 -0.51 4.01 4.12 2dllA13 GLY 117 HA3 0.01 0.04 0.30 -0.51 4.01 3.85 2dllA13 PRO 118 HA 0.00 0.05 0.42 -0.51 4.44 4.41 2dllA13 PRO 118 HB2 0.00 0.07 -0.12 -0.04 2.28 2.20 2dllA13 PRO 118 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2dllA13 PRO 118 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 2dllA13 PRO 118 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2dllA13 PRO 118 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 2dllA13 PRO 118 HD3 0.00 0.16 0.19 -0.04 3.65 3.96 2dllA13 SER 119 H 0.00 0.13 0.12 -0.55 8.46 8.16 2dllA13 SER 119 HA 0.00 0.04 0.51 -0.75 4.49 4.29 2dllA13 SER 119 HB2 0.00 0.02 0.14 -0.04 3.95 4.07 2dllA13 SER 119 HB3 0.00 -0.05 -0.01 -0.04 3.93 3.84 2dllA13 SER 120 H 0.00 0.18 0.20 -0.55 8.46 8.29 2dllA13 SER 120 HA 0.00 0.09 0.36 -0.75 4.49 4.19 2dllA13 SER 120 HB2 0.00 0.05 0.14 -0.04 3.95 4.10 2dllA13 SER 120 HB3 0.00 -0.06 0.07 -0.04 3.93 3.90 2dllA13 GLY 121 H 0.00 0.00 -0.11 -0.55 8.43 7.78 2dllA13 GLY 121 HA2 0.00 0.06 0.05 -0.51 4.01 3.61 2dllA13 GLY 121 HA3 0.00 0.27 0.65 -0.51 4.01 4.42