============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 11 0.900 -3.299 21.698 -4.884 -99.200 -91.000 PHE 17 1.000 7.592 -1.440 -8.533 -99.200 -91.000 PHE 34 1.000 0.489 -1.340 0.954 -99.200 -91.000 PHE 37 1.000 1.880 0.086 8.666 -99.200 -91.000 TYR 41 0.840 -6.883 9.797 -4.597 -99.200 -91.000 PHE 50 1.000 -1.596 -7.723 -25.614 -99.200 -91.000 HIS 54 0.900 -1.199 -10.813 -9.559 -99.200 -91.000 PHE 59 1.000 3.054 1.655 -10.392 -99.200 -91.000 TYR 62 0.840 -0.079 4.648 2.119 -99.200 -91.000 HIS 76 0.900 12.733 -0.828 1.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgpA2 GLY 41 HA2 0.00 -0.03 0.12 -0.51 4.01 3.60 2dgpA2 GLY 41 HA3 0.00 -0.08 0.20 -0.51 4.01 3.62 2dgpA2 SER 42 H 0.00 0.08 0.07 -0.55 8.46 8.07 2dgpA2 SER 42 HA 0.00 -0.02 0.28 -0.75 4.49 4.00 2dgpA2 SER 42 HB2 0.00 0.30 0.04 -0.04 3.95 4.25 2dgpA2 SER 42 HB3 0.00 -0.05 0.19 -0.04 3.93 4.04 2dgpA2 SER 43 H 0.00 0.03 -0.18 -0.55 8.46 7.76 2dgpA2 SER 43 HA 0.01 0.18 0.85 -0.75 4.49 4.77 2dgpA2 SER 43 HB2 0.01 0.08 0.00 -0.04 3.95 4.00 2dgpA2 SER 43 HB3 0.01 0.06 -0.10 -0.04 3.93 3.86 2dgpA2 GLY 44 H 0.01 0.20 0.07 -0.55 8.43 8.16 2dgpA2 GLY 44 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 2dgpA2 GLY 44 HA3 0.02 0.05 0.28 -0.51 4.01 3.84 2dgpA2 SER 45 H 0.02 -0.03 0.19 -0.55 8.46 8.09 2dgpA2 SER 45 HA 0.01 0.24 0.87 -0.75 4.49 4.86 2dgpA2 SER 45 HB2 0.01 -0.00 0.03 -0.04 3.95 3.94 2dgpA2 SER 45 HB3 0.01 0.06 0.06 -0.04 3.93 4.01 2dgpA2 SER 46 H 0.02 -0.09 0.14 -0.55 8.46 7.99 2dgpA2 SER 46 HA 0.02 0.05 0.34 -0.75 4.49 4.15 2dgpA2 SER 46 HB2 0.04 -0.01 0.09 -0.04 3.95 4.03 2dgpA2 SER 46 HB3 0.05 0.03 0.04 -0.04 3.93 4.01 2dgpA2 GLY 47 H 0.04 0.07 0.00 -0.55 8.43 8.00 2dgpA2 GLY 47 HA2 0.05 0.08 0.41 -0.51 4.01 4.04 2dgpA2 GLY 47 HA3 0.04 0.10 0.35 -0.51 4.01 3.98 2dgpA2 MET 48 H 0.03 0.16 0.13 -0.55 8.47 8.24 2dgpA2 MET 48 HA 0.09 0.19 0.96 -0.75 4.52 5.01 2dgpA2 MET 48 HB2 0.03 0.10 0.01 -0.04 2.15 2.25 2dgpA2 MET 48 HB3 0.04 0.01 0.00 -0.04 2.03 2.04 2dgpA2 MET 48 HG2 0.01 -0.07 0.11 -0.04 2.63 2.64 2dgpA2 MET 48 HG3 -0.01 0.02 -0.07 -0.04 2.56 2.46 2dgpA2 MET 48 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 2dgpA2 LYS 49 H -0.02 0.14 0.13 -0.55 8.42 8.12 2dgpA2 LYS 49 HA -0.07 0.00 0.49 -0.75 4.32 3.99 2dgpA2 LYS 49 HB2 -0.28 0.15 0.06 -0.04 1.87 1.76 2dgpA2 LYS 49 HB3 -0.36 -0.08 0.09 -0.04 1.79 1.40 2dgpA2 LYS 49 HG2 -1.79 -0.04 -0.04 -0.04 1.46 -0.46 2dgpA2 LYS 49 HG3 -0.40 -0.10 0.09 -0.04 1.46 1.01 2dgpA2 LYS 49 HD2 -0.18 0.06 -0.36 -0.04 1.69 1.17 2dgpA2 LYS 49 HD3 -0.28 0.02 -0.35 -0.04 1.68 1.03 2dgpA2 LYS 49 HE2 -0.28 -0.05 -0.08 -0.04 2.99 2.54 2dgpA2 LYS 49 HE3 -0.13 0.09 -0.14 -0.04 2.99 2.77 2dgpA2 ASP 50 H -0.09 0.18 0.19 -0.55 8.40 8.13 2dgpA2 ASP 50 HA -0.15 0.04 0.36 -0.75 4.63 4.12 2dgpA2 ASP 50 HB2 -0.07 0.12 0.22 -0.04 2.71 2.93 2dgpA2 ASP 50 HB3 -0.08 -0.08 0.13 -0.04 2.70 2.63 2dgpA2 HIS 51 H -0.29 0.09 0.16 -0.55 8.41 7.83 2dgpA2 HIS 51 HA -0.04 0.07 0.35 -0.75 4.63 4.26 2dgpA2 HIS 51 HB2 -0.03 -0.05 0.10 -0.04 3.26 3.24 2dgpA2 HIS 51 HB3 -0.02 0.01 0.03 -0.04 3.20 3.18 2dgpA2 HIS 51 HD2 -0.01 0.00 0.05 -0.04 6.97 6.96 2dgpA2 HIS 51 HE1 -0.01 0.01 0.02 -0.04 7.75 7.73 2dgpA2 ASP 52 H 0.01 -0.00 -0.59 -0.55 8.40 7.27 2dgpA2 ASP 52 HA -0.03 0.17 0.75 -0.75 4.63 4.76 2dgpA2 ASP 52 HB2 0.01 -0.08 -0.08 -0.04 2.71 2.52 2dgpA2 ASP 52 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.67 2dgpA2 ALA 53 H -0.05 0.16 0.11 -0.55 8.40 8.07 2dgpA2 ALA 53 HA -0.04 0.19 0.84 -0.75 4.34 4.58 2dgpA2 ALA 53 HB3 -0.09 0.04 -0.09 -0.04 1.41 1.22 2dgpA2 ILE 54 H 0.01 0.24 0.08 -0.55 8.25 8.04 2dgpA2 ILE 54 HA -0.00 0.14 0.82 -0.75 4.18 4.38 2dgpA2 ILE 54 HB 0.04 -0.00 0.16 -0.04 1.89 2.04 2dgpA2 ILE 54 HG12 0.01 0.04 -0.07 -0.04 1.49 1.43 2dgpA2 ILE 54 HG13 0.00 -0.04 -0.20 -0.04 1.21 0.93 2dgpA2 ILE 54 HG23 0.04 -0.00 -0.20 -0.04 0.93 0.72 2dgpA2 ILE 54 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 2dgpA2 LYS 55 H -0.01 0.18 0.11 -0.55 8.42 8.14 2dgpA2 LYS 55 HA 0.00 0.18 0.60 -0.75 4.32 4.34 2dgpA2 LYS 55 HB2 -0.12 0.03 0.03 -0.04 1.87 1.78 2dgpA2 LYS 55 HB3 -0.09 -0.05 0.19 -0.04 1.79 1.80 2dgpA2 LYS 55 HG2 -0.08 -0.05 -0.14 -0.04 1.46 1.15 2dgpA2 LYS 55 HG3 -0.08 0.05 -0.12 -0.04 1.46 1.27 2dgpA2 LYS 55 HD2 -1.40 -0.01 -0.06 -0.04 1.69 0.19 2dgpA2 LYS 55 HD3 -0.41 0.01 -0.04 -0.04 1.68 1.20 2dgpA2 LYS 55 HE2 -0.63 -0.02 -0.02 -0.04 2.99 2.28 2dgpA2 LYS 55 HE3 -0.86 0.01 -0.03 -0.04 2.99 2.07 2dgpA2 LEU 56 H 0.04 0.66 0.47 -0.55 8.37 8.99 2dgpA2 LEU 56 HA 0.12 -0.02 0.53 -0.75 4.35 4.23 2dgpA2 LEU 56 HB2 -0.05 0.04 0.19 -0.04 1.64 1.78 2dgpA2 LEU 56 HB3 0.02 0.02 -0.10 -0.04 1.64 1.54 2dgpA2 LEU 56 HG 0.10 0.05 0.00 -0.04 1.64 1.75 2dgpA2 LEU 56 HD13 0.19 -0.02 -0.05 -0.04 0.93 1.01 2dgpA2 LEU 56 HD23 0.07 -0.01 -0.21 -0.04 0.89 0.70 2dgpA2 PHE 57 H 0.24 0.70 0.40 -0.55 8.34 9.12 2dgpA2 PHE 57 HA -0.02 0.17 1.06 -0.75 4.62 5.07 2dgpA2 PHE 57 HB2 0.24 -0.05 0.10 -0.04 3.15 3.39 2dgpA2 PHE 57 HB3 0.07 0.13 0.25 -0.04 3.06 3.47 2dgpA2 PHE 57 HD2 -0.38 -0.02 -0.05 -0.04 7.28 6.79 2dgpA2 PHE 57 HE2 -0.16 -0.05 -0.10 -0.04 7.38 7.03 2dgpA2 PHE 57 HZ -0.08 -0.04 -0.07 -0.04 7.32 7.09 2dgpA2 ILE 58 H -0.46 0.58 0.41 -0.55 8.25 8.23 2dgpA2 ILE 58 HA -0.27 0.38 1.12 -0.75 4.18 4.65 2dgpA2 ILE 58 HB -0.18 -0.11 0.12 -0.04 1.89 1.68 2dgpA2 ILE 58 HG12 -0.16 0.05 -0.09 -0.04 1.49 1.24 2dgpA2 ILE 58 HG13 -0.02 -0.04 -0.10 -0.04 1.21 1.00 2dgpA2 ILE 58 HG23 0.02 0.04 -0.07 -0.04 0.93 0.88 2dgpA2 ILE 58 HD13 0.05 0.03 -0.18 -0.04 0.88 0.73 2dgpA2 GLY 59 H -0.26 0.51 0.35 -0.55 8.43 8.48 2dgpA2 GLY 59 HA2 -0.31 0.27 1.08 -0.51 4.01 4.55 2dgpA2 GLY 59 HA3 -0.23 -0.01 0.39 -0.51 4.01 3.65 2dgpA2 GLN 60 H -0.05 0.19 0.24 -0.55 8.47 8.30 2dgpA2 GLN 60 HA -0.01 -0.02 0.36 -0.75 4.36 3.94 2dgpA2 GLN 60 HB2 -0.04 -0.03 -0.17 -0.04 2.15 1.87 2dgpA2 GLN 60 HB3 -0.02 0.12 0.25 -0.04 2.02 2.32 2dgpA2 GLN 60 HG2 -0.01 -0.09 0.01 -0.04 2.40 2.27 2dgpA2 GLN 60 HG3 -0.02 0.09 -0.01 -0.04 2.39 2.42 2dgpA2 GLN 60 HE21 0.01 -0.02 0.04 -0.04 6.97 6.95 2dgpA2 GLN 60 HE22 0.01 -0.02 0.09 -0.04 7.69 7.72 2dgpA2 ILE 61 H -0.02 0.18 -0.12 -0.55 8.25 7.74 2dgpA2 ILE 61 HA -0.00 0.23 0.87 -0.75 4.18 4.52 2dgpA2 ILE 61 HB -0.02 -0.06 -0.23 -0.04 1.89 1.54 2dgpA2 ILE 61 HG12 -0.01 0.07 -0.17 -0.04 1.49 1.35 2dgpA2 ILE 61 HG13 -0.05 0.09 -0.60 -0.04 1.21 0.60 2dgpA2 ILE 61 HG23 0.06 0.04 -0.22 -0.04 0.93 0.77 2dgpA2 ILE 61 HD13 0.01 -0.03 -0.18 -0.04 0.88 0.63 2dgpA2 PRO 62 HA 0.02 0.08 0.38 -0.51 4.44 4.40 2dgpA2 PRO 62 HB2 -0.01 -0.03 -0.04 -0.04 2.28 2.16 2dgpA2 PRO 62 HB3 -0.00 0.08 -0.02 -0.04 2.02 2.03 2dgpA2 PRO 62 HG2 0.00 -0.08 -0.03 -0.04 2.03 1.88 2dgpA2 PRO 62 HG3 -0.00 0.25 -0.09 -0.04 2.03 2.15 2dgpA2 PRO 62 HD2 0.01 0.08 0.15 -0.04 3.68 3.87 2dgpA2 PRO 62 HD3 0.00 0.21 -0.01 -0.04 3.65 3.82 2dgpA2 ARG 63 H -0.02 0.15 0.09 -0.55 8.46 8.12 2dgpA2 ARG 63 HA -0.42 0.21 0.62 -0.75 4.34 4.01 2dgpA2 ARG 63 HB2 -0.04 0.06 0.12 -0.04 1.90 1.99 2dgpA2 ARG 63 HB3 -0.11 -0.03 0.18 -0.04 1.80 1.80 2dgpA2 ARG 63 HG2 -0.52 0.01 0.16 -0.04 1.67 1.28 2dgpA2 ARG 63 HG3 -0.53 0.06 0.09 -0.04 1.67 1.25 2dgpA2 ARG 63 HD2 -0.09 -0.02 0.09 -0.04 3.22 3.16 2dgpA2 ARG 63 HD3 -0.11 -0.01 0.05 -0.04 3.22 3.11 2dgpA2 ASN 64 H -0.06 0.25 -0.76 -0.55 8.53 7.41 2dgpA2 ASN 64 HA -0.08 0.21 0.83 -0.75 4.76 4.97 2dgpA2 ASN 64 HB2 -0.03 0.00 0.09 -0.04 2.88 2.90 2dgpA2 ASN 64 HB3 -0.04 -0.06 -0.15 -0.04 2.79 2.50 2dgpA2 ASN 64 HD21 -0.02 -0.03 0.01 -0.04 7.03 6.95 2dgpA2 ASN 64 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.65 2dgpA2 LEU 65 H -0.03 0.14 -0.01 -0.55 8.37 7.92 2dgpA2 LEU 65 HA 0.01 0.19 0.77 -0.75 4.35 4.56 2dgpA2 LEU 65 HB2 0.07 0.07 -0.04 -0.04 1.64 1.70 2dgpA2 LEU 65 HB3 0.04 -0.05 -0.02 -0.04 1.64 1.57 2dgpA2 LEU 65 HG 0.02 -0.01 -0.09 -0.04 1.64 1.52 2dgpA2 LEU 65 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 2dgpA2 LEU 65 HD23 0.00 0.02 -0.12 -0.04 0.89 0.75 2dgpA2 ASP 66 H 0.03 0.20 0.10 -0.55 8.40 8.18 2dgpA2 ASP 66 HA 0.06 0.27 0.77 -0.75 4.63 4.97 2dgpA2 ASP 66 HB2 0.02 -0.04 0.01 -0.04 2.71 2.66 2dgpA2 ASP 66 HB3 0.02 -0.07 0.08 -0.04 2.70 2.69 2dgpA2 GLU 67 H 0.05 0.29 0.13 -0.55 8.60 8.52 2dgpA2 GLU 67 HA 0.05 0.10 0.34 -0.75 4.29 4.03 2dgpA2 GLU 67 HB2 0.03 0.02 0.14 -0.04 2.09 2.24 2dgpA2 GLU 67 HB3 0.02 0.06 -0.02 -0.04 1.99 2.01 2dgpA2 GLU 67 HG2 0.03 -0.02 -0.05 -0.04 2.34 2.25 2dgpA2 GLU 67 HG3 0.03 0.04 0.05 -0.04 2.34 2.43 2dgpA2 LYS 68 H 0.03 0.11 -0.25 -0.55 8.42 7.75 2dgpA2 LYS 68 HA 0.03 0.14 0.56 -0.75 4.32 4.29 2dgpA2 LYS 68 HB2 0.02 0.01 -0.01 -0.04 1.87 1.85 2dgpA2 LYS 68 HB3 0.01 0.07 0.08 -0.04 1.79 1.92 2dgpA2 LYS 68 HG2 0.02 0.02 -0.03 -0.04 1.46 1.43 2dgpA2 LYS 68 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 2dgpA2 LYS 68 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2dgpA2 LYS 68 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 2dgpA2 LYS 68 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2dgpA2 LYS 68 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2dgpA2 ASP 69 H 0.03 0.21 -0.47 -0.55 8.40 7.62 2dgpA2 ASP 69 HA 0.01 0.21 0.79 -0.75 4.63 4.89 2dgpA2 ASP 69 HB2 0.02 -0.17 0.15 -0.04 2.71 2.68 2dgpA2 ASP 69 HB3 0.01 0.05 0.15 -0.04 2.70 2.87 2dgpA2 LEU 70 H 0.05 0.09 -0.27 -0.55 8.37 7.70 2dgpA2 LEU 70 HA 0.02 0.20 0.89 -0.75 4.35 4.71 2dgpA2 LEU 70 HB2 0.10 0.01 -0.03 -0.04 1.64 1.68 2dgpA2 LEU 70 HB3 0.21 -0.03 -0.07 -0.04 1.64 1.71 2dgpA2 LEU 70 HG 0.05 -0.08 -0.26 -0.04 1.64 1.32 2dgpA2 LEU 70 HD13 0.09 -0.01 -0.22 -0.04 0.93 0.75 2dgpA2 LEU 70 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 2dgpA2 LYS 71 H 0.08 0.25 0.03 -0.55 8.42 8.22 2dgpA2 LYS 71 HA 0.18 -0.03 0.40 -0.75 4.32 4.11 2dgpA2 LYS 71 HB2 0.06 0.25 0.22 -0.04 1.87 2.36 2dgpA2 LYS 71 HB3 0.06 0.07 0.06 -0.04 1.79 1.93 2dgpA2 LYS 71 HG2 0.07 -0.00 -0.07 -0.04 1.46 1.42 2dgpA2 LYS 71 HG3 0.06 -0.09 0.04 -0.04 1.46 1.43 2dgpA2 LYS 71 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 2dgpA2 LYS 71 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 2dgpA2 LYS 71 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.94 2dgpA2 LYS 71 HE3 0.01 -0.10 -0.01 -0.04 2.99 2.85 2dgpA2 PRO 72 HA 0.04 0.07 0.25 -0.51 4.44 4.29 2dgpA2 PRO 72 HB2 0.00 -0.02 -0.04 -0.04 2.28 2.18 2dgpA2 PRO 72 HB3 0.01 0.06 -0.01 -0.04 2.02 2.04 2dgpA2 PRO 72 HG2 0.01 0.08 -0.04 -0.04 2.03 2.05 2dgpA2 PRO 72 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 2dgpA2 PRO 72 HD2 0.04 -0.10 -0.65 -0.04 3.68 2.93 2dgpA2 PRO 72 HD3 0.04 0.13 -0.02 -0.04 3.65 3.77 2dgpA2 LEU 73 H -0.01 0.16 -0.32 -0.55 8.37 7.66 2dgpA2 LEU 73 HA -0.01 0.06 0.27 -0.75 4.35 3.92 2dgpA2 LEU 73 HB2 -0.33 0.02 0.10 -0.04 1.64 1.39 2dgpA2 LEU 73 HB3 -0.19 0.04 -0.02 -0.04 1.64 1.42 2dgpA2 LEU 73 HG -0.07 0.02 0.03 -0.04 1.64 1.58 2dgpA2 LEU 73 HD13 -0.14 0.01 0.02 -0.04 0.93 0.78 2dgpA2 LEU 73 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 2dgpA2 PHE 74 H -0.14 0.29 -0.12 -0.55 8.34 7.81 2dgpA2 PHE 74 HA 0.39 0.02 0.35 -0.75 4.62 4.62 2dgpA2 PHE 74 HB2 0.04 0.04 0.13 -0.04 3.15 3.32 2dgpA2 PHE 74 HB3 0.04 -0.08 -0.05 -0.04 3.06 2.93 2dgpA2 PHE 74 HD2 0.13 0.05 -0.05 -0.04 7.28 7.37 2dgpA2 PHE 74 HE2 0.01 0.00 -0.10 -0.04 7.38 7.26 2dgpA2 PHE 74 HZ -0.02 0.02 -0.09 -0.04 7.32 7.19 2dgpA2 GLU 75 H 0.27 0.60 0.01 -0.55 8.60 8.94 2dgpA2 GLU 75 HA 0.23 -0.03 0.49 -0.75 4.29 4.24 2dgpA2 GLU 75 HB2 0.12 -0.03 0.07 -0.04 2.09 2.21 2dgpA2 GLU 75 HB3 0.10 0.07 0.04 -0.04 1.99 2.15 2dgpA2 GLU 75 HG2 0.06 -0.04 -0.07 -0.04 2.34 2.25 2dgpA2 GLU 75 HG3 0.08 0.04 -0.10 -0.04 2.34 2.32 2dgpA2 GLU 76 H 0.11 0.67 -0.40 -0.55 8.60 8.42 2dgpA2 GLU 76 HA -0.00 -0.07 0.37 -0.75 4.29 3.84 2dgpA2 GLU 76 HB2 -0.08 0.31 0.18 -0.04 2.09 2.47 2dgpA2 GLU 76 HB3 -0.21 -0.10 -0.02 -0.04 1.99 1.63 2dgpA2 GLU 76 HG2 -0.01 0.12 -0.02 -0.04 2.34 2.39 2dgpA2 GLU 76 HG3 -0.07 -0.09 -0.05 -0.04 2.34 2.09 2dgpA2 PHE 77 H 0.26 0.49 -0.02 -0.55 8.34 8.52 2dgpA2 PHE 77 HA 0.02 0.02 0.54 -0.75 4.62 4.45 2dgpA2 PHE 77 HB2 0.19 0.07 0.20 -0.04 3.15 3.57 2dgpA2 PHE 77 HB3 0.01 -0.15 -0.07 -0.04 3.06 2.81 2dgpA2 PHE 77 HD2 0.01 0.01 -0.11 -0.04 7.28 7.15 2dgpA2 PHE 77 HE2 -0.02 -0.02 -0.08 -0.04 7.38 7.22 2dgpA2 PHE 77 HZ -0.00 0.03 -0.07 -0.04 7.32 7.24 2dgpA2 GLY 78 H 0.38 0.77 0.03 -0.55 8.43 9.07 2dgpA2 GLY 78 HA2 0.04 0.13 0.73 -0.51 4.01 4.40 2dgpA2 GLY 78 HA3 -0.17 -0.15 0.12 -0.51 4.01 3.30 2dgpA2 LYS 79 H 0.12 0.03 0.06 -0.55 8.42 8.09 2dgpA2 LYS 79 HA 0.14 0.22 0.62 -0.75 4.32 4.55 2dgpA2 LYS 79 HB2 0.08 -0.03 0.15 -0.04 1.87 2.03 2dgpA2 LYS 79 HB3 0.11 -0.11 0.25 -0.04 1.79 2.00 2dgpA2 LYS 79 HG2 0.07 -0.08 -0.01 -0.04 1.46 1.40 2dgpA2 LYS 79 HG3 0.09 0.15 -0.01 -0.04 1.46 1.65 2dgpA2 LYS 79 HD2 0.05 -0.06 0.01 -0.04 1.69 1.65 2dgpA2 LYS 79 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 2dgpA2 LYS 79 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.95 2dgpA2 LYS 79 HE3 0.07 0.03 -0.00 -0.04 2.99 3.05 2dgpA2 ILE 80 H 0.21 0.43 0.15 -0.55 8.25 8.49 2dgpA2 ILE 80 HA 0.06 -0.04 0.26 -0.75 4.18 3.71 2dgpA2 ILE 80 HB 0.06 0.05 0.01 -0.04 1.89 1.97 2dgpA2 ILE 80 HG12 -0.15 -0.06 -0.07 -0.04 1.49 1.17 2dgpA2 ILE 80 HG13 0.17 0.19 0.01 -0.04 1.21 1.54 2dgpA2 ILE 80 HG23 -0.04 0.00 -0.10 -0.04 0.93 0.75 2dgpA2 ILE 80 HD13 0.11 -0.03 0.07 -0.04 0.88 1.00 2dgpA2 TYR 81 H 0.08 0.12 0.27 -0.55 8.29 8.21 2dgpA2 TYR 81 HA 0.02 0.24 0.91 -0.75 4.56 4.97 2dgpA2 TYR 81 HB2 0.03 -0.01 -0.05 -0.04 3.06 2.98 2dgpA2 TYR 81 HB3 0.00 0.09 -0.06 -0.04 2.98 2.97 2dgpA2 TYR 81 HD2 0.00 0.02 -0.07 -0.04 7.15 7.06 2dgpA2 TYR 81 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 2dgpA2 GLU 82 H 0.05 0.08 0.18 -0.55 8.60 8.36 2dgpA2 GLU 82 HA -0.13 0.08 0.54 -0.75 4.29 4.03 2dgpA2 GLU 82 HB2 -0.38 0.20 -0.11 -0.04 2.09 1.77 2dgpA2 GLU 82 HB3 0.08 -0.07 -0.00 -0.04 1.99 1.96 2dgpA2 GLU 82 HG2 -0.03 0.02 -0.34 -0.04 2.34 1.95 2dgpA2 GLU 82 HG3 -0.10 0.04 0.01 -0.04 2.34 2.25 2dgpA2 LEU 83 H -0.05 0.20 0.13 -0.55 8.37 8.11 2dgpA2 LEU 83 HA -0.04 0.19 1.00 -0.75 4.35 4.74 2dgpA2 LEU 83 HB2 -0.03 -0.04 0.04 -0.04 1.64 1.57 2dgpA2 LEU 83 HB3 -0.01 0.00 0.12 -0.04 1.64 1.71 2dgpA2 LEU 83 HG 0.00 -0.01 -0.25 -0.04 1.64 1.34 2dgpA2 LEU 83 HD13 -0.06 0.02 -0.05 -0.04 0.93 0.80 2dgpA2 LEU 83 HD23 0.05 -0.03 -0.02 -0.04 0.89 0.85 2dgpA2 THR 84 H 0.01 0.59 0.30 -0.55 8.28 8.63 2dgpA2 THR 84 HA 0.02 0.13 0.86 -0.75 4.39 4.64 2dgpA2 THR 84 HB 0.10 0.01 0.10 -0.04 4.32 4.49 2dgpA2 THR 84 HG23 0.08 -0.02 -0.16 -0.04 1.22 1.08 2dgpA2 VAL 85 H 0.01 0.20 0.08 -0.55 8.24 7.98 2dgpA2 VAL 85 HA -0.04 0.08 0.89 -0.75 4.13 4.31 2dgpA2 VAL 85 HB 0.00 -0.01 0.18 -0.04 2.12 2.25 2dgpA2 VAL 85 HG13 -0.12 0.07 -0.11 -0.04 0.97 0.77 2dgpA2 VAL 85 HG23 0.02 -0.04 -0.10 -0.04 0.95 0.79 2dgpA2 LEU 86 H -0.05 0.09 0.21 -0.55 8.37 8.08 2dgpA2 LEU 86 HA 0.03 -0.06 0.32 -0.75 4.35 3.89 2dgpA2 LEU 86 HB2 -0.10 0.21 0.10 -0.04 1.64 1.81 2dgpA2 LEU 86 HB3 -0.02 -0.05 -0.02 -0.04 1.64 1.51 2dgpA2 LEU 86 HG -0.00 -0.05 0.03 -0.04 1.64 1.58 2dgpA2 LEU 86 HD13 -0.30 -0.01 -0.16 -0.04 0.93 0.43 2dgpA2 LEU 86 HD23 0.23 -0.00 -0.03 -0.04 0.89 1.05 2dgpA2 LYS 87 H 0.01 0.07 0.20 -0.55 8.42 8.14 2dgpA2 LYS 87 HA -0.03 0.08 1.01 -0.75 4.32 4.62 2dgpA2 LYS 87 HB2 0.00 -0.11 0.24 -0.04 1.87 1.95 2dgpA2 LYS 87 HB3 0.01 0.08 0.20 -0.04 1.79 2.04 2dgpA2 LYS 87 HG2 0.00 0.12 0.36 -0.04 1.46 1.90 2dgpA2 LYS 87 HG3 -0.09 0.10 -0.23 -0.04 1.46 1.20 2dgpA2 LYS 87 HD2 0.05 -0.02 0.06 -0.04 1.69 1.74 2dgpA2 LYS 87 HD3 0.14 -0.07 0.03 -0.04 1.68 1.74 2dgpA2 LYS 87 HE2 0.03 -0.11 0.07 -0.04 2.99 2.93 2dgpA2 LYS 87 HE3 0.01 0.08 0.10 -0.04 2.99 3.15 2dgpA2 ASP 88 H 0.02 0.62 0.08 -0.55 8.40 8.58 2dgpA2 ASP 88 HA 0.05 0.09 0.43 -0.75 4.63 4.44 2dgpA2 ASP 88 HB2 0.06 0.13 0.09 -0.04 2.71 2.95 2dgpA2 ASP 88 HB3 0.08 -0.24 -0.35 -0.04 2.70 2.15 2dgpA2 ARG 89 H 0.05 0.03 0.11 -0.55 8.46 8.10 2dgpA2 ARG 89 HA -0.10 0.30 0.80 -0.75 4.34 4.58 2dgpA2 ARG 89 HB2 -0.25 0.04 0.15 -0.04 1.90 1.80 2dgpA2 ARG 89 HB3 -0.12 0.08 -0.07 -0.04 1.80 1.65 2dgpA2 ARG 89 HG2 -0.16 -0.10 0.01 -0.04 1.67 1.37 2dgpA2 ARG 89 HG3 -1.12 0.02 -0.18 -0.04 1.67 0.35 2dgpA2 ARG 89 HD2 -0.10 0.04 -0.01 -0.04 3.22 3.11 2dgpA2 ARG 89 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.08 2dgpA2 PHE 90 H 0.11 -0.16 -0.06 -0.55 8.34 7.68 2dgpA2 PHE 90 HA 0.01 0.33 0.96 -0.75 4.62 5.16 2dgpA2 PHE 90 HB2 0.01 -0.20 0.18 -0.04 3.15 3.10 2dgpA2 PHE 90 HB3 0.01 0.09 0.03 -0.04 3.06 3.15 2dgpA2 PHE 90 HD2 0.01 -0.05 0.01 -0.04 7.28 7.21 2dgpA2 PHE 90 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 2dgpA2 PHE 90 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 2dgpA2 THR 91 H 0.21 -0.08 0.16 -0.55 8.28 8.02 2dgpA2 THR 91 HA 0.08 0.33 0.95 -0.75 4.39 4.99 2dgpA2 THR 91 HB 0.08 0.07 -0.03 -0.04 4.32 4.39 2dgpA2 THR 91 HG23 0.06 0.01 0.02 -0.04 1.22 1.27 2dgpA2 GLY 92 H 0.10 -0.08 0.10 -0.55 8.43 8.00 2dgpA2 GLY 92 HA2 0.05 0.22 0.43 -0.51 4.01 4.20 2dgpA2 GLY 92 HA3 0.05 0.02 0.35 -0.51 4.01 3.93 2dgpA2 MET 93 H 0.06 0.44 -1.01 -0.55 8.47 7.41 2dgpA2 MET 93 HA 0.03 0.19 0.10 -0.75 4.52 4.09 2dgpA2 MET 93 HB2 0.04 0.04 -0.04 -0.04 2.15 2.16 2dgpA2 MET 93 HB3 0.07 -0.02 0.02 -0.04 2.03 2.06 2dgpA2 MET 93 HG2 0.05 0.04 -0.10 -0.04 2.63 2.57 2dgpA2 MET 93 HG3 0.02 0.01 -0.07 -0.04 2.56 2.48 2dgpA2 MET 93 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 2dgpA2 HIS 94 H 0.11 0.08 -0.29 -0.55 8.41 7.77 2dgpA2 HIS 94 HA 0.01 0.28 1.05 -0.75 4.63 5.21 2dgpA2 HIS 94 HB2 0.00 -0.02 -0.05 -0.04 3.26 3.16 2dgpA2 HIS 94 HB3 0.01 -0.07 0.17 -0.04 3.20 3.27 2dgpA2 HIS 94 HD2 0.00 -0.04 0.00 -0.04 6.97 6.90 2dgpA2 HIS 94 HE1 -0.01 0.08 -0.12 -0.04 7.75 7.66 2dgpA2 LYS 95 H -0.08 0.28 0.07 -0.55 8.42 8.14 2dgpA2 LYS 95 HA 0.00 -0.08 0.35 -0.75 4.32 3.84 2dgpA2 LYS 95 HB2 -0.09 0.26 0.09 -0.04 1.87 2.09 2dgpA2 LYS 95 HB3 -0.03 -0.06 0.01 -0.04 1.79 1.67 2dgpA2 LYS 95 HG2 0.01 -0.06 0.04 -0.04 1.46 1.41 2dgpA2 LYS 95 HG3 0.00 0.10 0.06 -0.04 1.46 1.57 2dgpA2 LYS 95 HD2 0.01 -0.04 -0.23 -0.04 1.69 1.38 2dgpA2 LYS 95 HD3 0.00 0.02 -0.07 -0.04 1.68 1.59 2dgpA2 LYS 95 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2dgpA2 LYS 95 HE3 0.04 -0.09 -0.02 -0.04 2.99 2.88 2dgpA2 GLY 96 H 0.01 0.04 0.14 -0.55 8.43 8.07 2dgpA2 GLY 96 HA2 0.03 0.33 0.59 -0.51 4.01 4.45 2dgpA2 GLY 96 HA3 0.02 -0.08 0.47 -0.51 4.01 3.92 2dgpA2 CYS 97 H -0.12 0.64 -0.54 -0.55 8.50 7.93 2dgpA2 CYS 97 HA -0.20 0.09 0.43 -0.75 4.58 4.14 2dgpA2 CYS 97 HB2 -0.42 0.08 0.22 -0.04 2.97 2.81 2dgpA2 CYS 97 HB3 -0.18 0.04 0.22 -0.04 2.97 3.01 2dgpA2 ALA 98 H -0.35 0.52 0.36 -0.55 8.40 8.39 2dgpA2 ALA 98 HA -0.16 -0.06 0.84 -0.75 4.34 4.20 2dgpA2 ALA 98 HB3 -0.07 0.00 -0.08 -0.04 1.41 1.22 2dgpA2 PHE 99 H 0.03 0.55 0.41 -0.55 8.34 8.78 2dgpA2 PHE 99 HA 0.00 0.30 1.10 -0.75 4.62 5.27 2dgpA2 PHE 99 HB2 0.01 -0.01 0.20 -0.04 3.15 3.30 2dgpA2 PHE 99 HB3 -0.00 -0.00 -0.02 -0.04 3.06 2.99 2dgpA2 PHE 99 HD2 0.07 0.08 -0.06 -0.04 7.28 7.33 2dgpA2 PHE 99 HE2 0.07 -0.00 -0.05 -0.04 7.38 7.36 2dgpA2 PHE 99 HZ -0.06 0.01 -0.04 -0.04 7.32 7.19 2dgpA2 LEU 100 H 0.07 0.76 0.35 -0.55 8.37 9.00 2dgpA2 LEU 100 HA -0.15 0.13 1.05 -0.75 4.35 4.63 2dgpA2 LEU 100 HB2 -0.55 0.02 -0.10 -0.04 1.64 0.97 2dgpA2 LEU 100 HB3 -0.43 0.04 0.08 -0.04 1.64 1.29 2dgpA2 LEU 100 HG -0.69 -0.04 -0.42 -0.04 1.64 0.45 2dgpA2 LEU 100 HD13 -0.53 -0.01 -0.07 -0.04 0.93 0.28 2dgpA2 LEU 100 HD23 -1.32 0.00 -0.12 -0.04 0.89 -0.59 2dgpA2 THR 101 H -0.13 0.28 0.16 -0.55 8.28 8.04 2dgpA2 THR 101 HA -0.03 0.26 1.00 -0.75 4.39 4.87 2dgpA2 THR 101 HB 0.12 -0.01 0.17 -0.04 4.32 4.56 2dgpA2 THR 101 HG23 0.05 -0.00 -0.28 -0.04 1.22 0.94 2dgpA2 TYR 102 H 0.07 0.31 0.11 -0.55 8.29 8.22 2dgpA2 TYR 102 HA 0.05 0.02 0.52 -0.75 4.56 4.39 2dgpA2 TYR 102 HB2 0.00 0.05 0.14 -0.04 3.06 3.22 2dgpA2 TYR 102 HB3 0.03 0.04 -0.07 -0.04 2.98 2.94 2dgpA2 TYR 102 HD2 0.03 -0.00 -0.21 -0.04 7.15 6.93 2dgpA2 TYR 102 HE2 0.12 0.13 -0.21 -0.04 6.85 6.86 2dgpA2 CYS 103 H 0.24 0.34 -0.03 -0.55 8.50 8.49 2dgpA2 CYS 103 HA -0.01 0.03 0.29 -0.75 4.58 4.13 2dgpA2 CYS 103 HB2 0.15 0.29 0.07 -0.04 2.97 3.43 2dgpA2 CYS 103 HB3 0.11 -0.15 0.15 -0.04 2.97 3.05 2dgpA2 GLU 104 H 0.08 0.02 -0.13 -0.55 8.60 8.02 2dgpA2 GLU 104 HA -0.01 0.21 0.83 -0.75 4.29 4.57 2dgpA2 GLU 104 HB2 0.00 -0.04 0.05 -0.04 2.09 2.07 2dgpA2 GLU 104 HB3 -0.01 -0.13 0.09 -0.04 1.99 1.90 2dgpA2 GLU 104 HG2 0.01 0.00 -0.05 -0.04 2.34 2.27 2dgpA2 GLU 104 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 2dgpA2 ARG 105 H -0.01 0.15 0.18 -0.55 8.46 8.22 2dgpA2 ARG 105 HA 0.01 0.18 0.63 -0.75 4.34 4.41 2dgpA2 ARG 105 HB2 -0.01 -0.05 0.20 -0.04 1.90 2.00 2dgpA2 ARG 105 HB3 -0.01 0.07 -0.01 -0.04 1.80 1.82 2dgpA2 ARG 105 HG2 -0.00 -0.01 -0.01 -0.04 1.67 1.60 2dgpA2 ARG 105 HG3 -0.01 0.04 0.07 -0.04 1.67 1.73 2dgpA2 ARG 105 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 2dgpA2 ARG 105 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.15 2dgpA2 GLU 106 H -0.02 0.11 0.11 -0.55 8.60 8.25 2dgpA2 GLU 106 HA -0.02 0.12 0.36 -0.75 4.29 3.99 2dgpA2 GLU 106 HB2 -0.02 0.07 0.14 -0.04 2.09 2.24 2dgpA2 GLU 106 HB3 -0.02 -0.09 0.14 -0.04 1.99 1.98 2dgpA2 GLU 106 HG2 -0.02 0.02 -0.22 -0.04 2.34 2.07 2dgpA2 GLU 106 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.29 2dgpA2 SER 107 H -0.05 0.03 -0.27 -0.55 8.46 7.62 2dgpA2 SER 107 HA -0.09 0.12 0.32 -0.75 4.49 4.09 2dgpA2 SER 107 HB2 -0.10 -0.10 -0.04 -0.04 3.95 3.66 2dgpA2 SER 107 HB3 -0.28 0.06 -0.10 -0.04 3.93 3.57 2dgpA2 ALA 108 H -0.15 0.19 -0.41 -0.55 8.40 7.49 2dgpA2 ALA 108 HA -0.44 -0.04 0.26 -0.75 4.34 3.36 2dgpA2 ALA 108 HB3 0.12 0.04 0.10 -0.04 1.41 1.63 2dgpA2 LEU 109 H -0.06 0.45 -0.46 -0.55 8.37 7.75 2dgpA2 LEU 109 HA -0.02 0.00 0.45 -0.75 4.35 4.02 2dgpA2 LEU 109 HB2 -0.03 0.07 0.18 -0.04 1.64 1.82 2dgpA2 LEU 109 HB3 -0.02 -0.04 0.06 -0.04 1.64 1.60 2dgpA2 LEU 109 HG -0.02 0.18 0.09 -0.04 1.64 1.84 2dgpA2 LEU 109 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 2dgpA2 LEU 109 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 2dgpA2 LYS 110 H -0.06 0.36 0.05 -0.55 8.42 8.21 2dgpA2 LYS 110 HA -0.03 0.01 0.34 -0.75 4.32 3.89 2dgpA2 LYS 110 HB2 -0.02 0.11 0.14 -0.04 1.87 2.07 2dgpA2 LYS 110 HB3 0.06 0.02 0.02 -0.04 1.79 1.85 2dgpA2 LYS 110 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 2dgpA2 LYS 110 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.43 2dgpA2 LYS 110 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 2dgpA2 LYS 110 HD3 0.05 0.03 0.02 -0.04 1.68 1.74 2dgpA2 LYS 110 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 2dgpA2 LYS 110 HE3 -0.00 -0.08 -0.04 -0.04 2.99 2.83 2dgpA2 ALA 111 H -0.15 0.40 -0.29 -0.55 8.40 7.82 2dgpA2 ALA 111 HA -0.76 0.07 0.37 -0.75 4.34 3.27 2dgpA2 ALA 111 HB3 0.00 0.00 -0.03 -0.04 1.41 1.34 2dgpA2 GLN 112 H -0.05 0.41 -0.28 -0.55 8.47 8.01 2dgpA2 GLN 112 HA 0.04 -0.04 0.49 -0.75 4.36 4.10 2dgpA2 GLN 112 HB2 -0.02 0.12 0.35 -0.04 2.15 2.56 2dgpA2 GLN 112 HB3 -0.03 0.00 0.06 -0.04 2.02 2.01 2dgpA2 GLN 112 HG2 0.03 -0.07 -0.08 -0.04 2.40 2.24 2dgpA2 GLN 112 HG3 0.07 0.11 0.06 -0.04 2.39 2.59 2dgpA2 GLN 112 HE21 -0.02 0.05 -0.00 -0.04 6.97 6.96 2dgpA2 GLN 112 HE22 -0.00 -0.04 -0.04 -0.04 7.69 7.56 2dgpA2 SER 113 H -0.04 0.69 0.09 -0.55 8.46 8.66 2dgpA2 SER 113 HA 0.03 0.09 0.49 -0.75 4.49 4.35 2dgpA2 SER 113 HB2 -0.02 0.04 0.04 -0.04 3.95 3.98 2dgpA2 SER 113 HB3 0.00 -0.00 0.10 -0.04 3.93 3.99 2dgpA2 ALA 114 H -0.11 0.07 -0.82 -0.55 8.40 6.99 2dgpA2 ALA 114 HA -0.04 0.12 0.72 -0.75 4.34 4.39 2dgpA2 ALA 114 HB3 -0.30 -0.05 0.06 -0.04 1.41 1.08 2dgpA2 LEU 115 H -0.09 0.27 -0.13 -0.55 8.37 7.88 2dgpA2 LEU 115 HA -0.06 0.08 0.88 -0.75 4.35 4.49 2dgpA2 LEU 115 HB2 0.01 0.13 0.20 -0.04 1.64 1.94 2dgpA2 LEU 115 HB3 0.00 -0.10 -0.03 -0.04 1.64 1.48 2dgpA2 LEU 115 HG -0.34 0.02 -0.12 -0.04 1.64 1.15 2dgpA2 LEU 115 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 2dgpA2 LEU 115 HD23 -0.12 -0.02 -0.03 -0.04 0.89 0.68 2dgpA2 HIS 116 H 0.10 0.52 0.28 -0.55 8.41 8.76 2dgpA2 HIS 116 HA -0.00 -0.06 0.56 -0.75 4.63 4.38 2dgpA2 HIS 116 HB2 0.00 0.08 0.33 -0.04 3.26 3.63 2dgpA2 HIS 116 HB3 -0.01 0.01 0.18 -0.04 3.20 3.35 2dgpA2 HIS 116 HD2 0.01 0.01 -0.08 -0.04 6.97 6.86 2dgpA2 HIS 116 HE1 0.03 -0.05 -0.05 -0.04 7.75 7.63 2dgpA2 GLU 117 H -0.27 0.37 0.35 -0.55 8.60 8.50 2dgpA2 GLU 117 HA -0.14 -0.06 0.34 -0.75 4.29 3.68 2dgpA2 GLU 117 HB2 -0.12 0.14 -0.08 -0.04 2.09 2.00 2dgpA2 GLU 117 HB3 -0.10 -0.03 0.17 -0.04 1.99 1.99 2dgpA2 GLU 117 HG2 -0.25 -0.01 0.01 -0.04 2.34 2.05 2dgpA2 GLU 117 HG3 -0.85 -0.07 -0.10 -0.04 2.34 1.28 2dgpA2 GLN 118 H -0.05 0.25 -0.07 -0.55 8.47 8.06 2dgpA2 GLN 118 HA -0.01 0.13 0.85 -0.75 4.36 4.57 2dgpA2 GLN 118 HB2 -0.02 -0.05 -0.51 -0.04 2.15 1.54 2dgpA2 GLN 118 HB3 -0.00 -0.02 -0.07 -0.04 2.02 1.89 2dgpA2 GLN 118 HG2 0.01 0.17 -0.41 -0.04 2.40 2.12 2dgpA2 GLN 118 HG3 0.00 0.03 -0.31 -0.04 2.39 2.06 2dgpA2 GLN 118 HE21 0.01 0.16 0.08 -0.04 6.97 7.19 2dgpA2 GLN 118 HE22 0.02 -0.14 0.04 -0.04 7.69 7.57 2dgpA2 LYS 119 H -0.03 0.27 0.27 -0.55 8.42 8.38 2dgpA2 LYS 119 HA -0.01 0.19 0.98 -0.75 4.32 4.73 2dgpA2 LYS 119 HB2 0.00 0.09 -0.02 -0.04 1.87 1.89 2dgpA2 LYS 119 HB3 -0.02 -0.04 0.10 -0.04 1.79 1.79 2dgpA2 LYS 119 HG2 -0.01 0.03 -0.14 -0.04 1.46 1.29 2dgpA2 LYS 119 HG3 -0.00 0.02 0.03 -0.04 1.46 1.47 2dgpA2 LYS 119 HD2 -0.03 -0.04 -0.09 -0.04 1.69 1.49 2dgpA2 LYS 119 HD3 -0.02 -0.00 -0.10 -0.04 1.68 1.52 2dgpA2 LYS 119 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2dgpA2 LYS 119 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2dgpA2 THR 120 H -0.01 0.21 0.12 -0.55 8.28 8.05 2dgpA2 THR 120 HA -0.02 0.04 1.00 -0.75 4.39 4.66 2dgpA2 THR 120 HB -0.01 -0.04 0.07 -0.04 4.32 4.30 2dgpA2 THR 120 HG23 -0.02 0.03 -0.32 -0.04 1.22 0.88 2dgpA2 LEU 121 H -0.02 0.17 0.13 -0.55 8.37 8.10 2dgpA2 LEU 121 HA -0.02 0.07 0.45 -0.75 4.35 4.11 2dgpA2 LEU 121 HB2 -0.01 0.08 0.12 -0.04 1.64 1.79 2dgpA2 LEU 121 HB3 -0.01 0.03 0.00 -0.04 1.64 1.62 2dgpA2 LEU 121 HG -0.02 -0.04 0.00 -0.04 1.64 1.54 2dgpA2 LEU 121 HD13 -0.01 0.03 0.03 -0.04 0.93 0.94 2dgpA2 LEU 121 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 2dgpA2 PRO 122 HA -0.01 0.06 0.46 -0.51 4.44 4.44 2dgpA2 PRO 122 HB2 -0.01 0.01 0.04 -0.04 2.28 2.28 2dgpA2 PRO 122 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 2dgpA2 PRO 122 HG2 -0.01 0.00 0.15 -0.04 2.03 2.13 2dgpA2 PRO 122 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 2dgpA2 PRO 122 HD2 -0.01 0.06 0.21 -0.04 3.68 3.89 2dgpA2 PRO 122 HD3 -0.01 0.18 0.22 -0.04 3.65 4.00 2dgpA2 GLY 123 H -0.01 0.23 0.16 -0.55 8.43 8.26 2dgpA2 GLY 123 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.78 2dgpA2 GLY 123 HA3 -0.01 0.18 0.85 -0.51 4.01 4.52 2dgpA2 MET 124 H -0.01 0.41 -0.15 -0.55 8.47 8.18 2dgpA2 MET 124 HA -0.00 0.06 0.93 -0.75 4.52 4.75 2dgpA2 MET 124 HB2 -0.01 0.14 0.09 -0.04 2.15 2.34 2dgpA2 MET 124 HB3 -0.01 -0.04 0.03 -0.04 2.03 1.97 2dgpA2 MET 124 HG2 -0.00 -0.08 -0.34 -0.04 2.63 2.16 2dgpA2 MET 124 HG3 -0.01 0.26 -0.23 -0.04 2.56 2.54 2dgpA2 MET 124 HE3 -0.00 -0.02 -0.25 -0.04 2.10 1.79 2dgpA2 ASN 125 H -0.01 0.12 0.14 -0.55 8.53 8.24 2dgpA2 ASN 125 HA -0.01 0.06 0.37 -0.75 4.76 4.43 2dgpA2 ASN 125 HB2 -0.00 -0.00 0.10 -0.04 2.88 2.93 2dgpA2 ASN 125 HB3 -0.00 -0.05 0.12 -0.04 2.79 2.82 2dgpA2 ASN 125 HD21 -0.00 -0.01 0.02 -0.04 7.03 6.99 2dgpA2 ASN 125 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.68 2dgpA2 ARG 126 H -0.01 -0.05 -0.16 -0.55 8.46 7.69 2dgpA2 ARG 126 HA -0.02 0.17 0.76 -0.75 4.34 4.50 2dgpA2 ARG 126 HB2 -0.01 -0.09 0.08 -0.04 1.90 1.83 2dgpA2 ARG 126 HB3 -0.02 0.11 0.04 -0.04 1.80 1.89 2dgpA2 ARG 126 HG2 -0.01 -0.01 0.00 -0.04 1.67 1.61 2dgpA2 ARG 126 HG3 -0.01 0.06 -0.02 -0.04 1.67 1.66 2dgpA2 ARG 126 HD2 -0.01 -0.08 -0.15 -0.04 3.22 2.94 2dgpA2 ARG 126 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 2dgpA2 PRO 127 HA -0.03 0.04 0.45 -0.51 4.44 4.39 2dgpA2 PRO 127 HB2 -0.07 0.03 0.08 -0.04 2.28 2.28 2dgpA2 PRO 127 HB3 -0.04 0.04 -0.07 -0.04 2.02 1.91 2dgpA2 PRO 127 HG2 -0.08 -0.01 -0.05 -0.04 2.03 1.85 2dgpA2 PRO 127 HG3 -0.06 0.06 0.02 -0.04 2.03 2.01 2dgpA2 PRO 127 HD2 -0.03 0.03 0.17 -0.04 3.68 3.80 2dgpA2 PRO 127 HD3 -0.03 0.18 0.17 -0.04 3.65 3.93 2dgpA2 ILE 128 H -0.04 0.47 0.36 -0.55 8.25 8.49 2dgpA2 ILE 128 HA -0.04 0.25 0.82 -0.75 4.18 4.46 2dgpA2 ILE 128 HB -0.02 -0.03 0.14 -0.04 1.89 1.94 2dgpA2 ILE 128 HG12 0.02 -0.07 -0.33 -0.04 1.49 1.07 2dgpA2 ILE 128 HG13 -0.02 0.22 0.07 -0.04 1.21 1.44 2dgpA2 ILE 128 HG23 -0.02 0.01 0.10 -0.04 0.93 0.97 2dgpA2 ILE 128 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.78 2dgpA2 GLN 129 H -0.04 0.32 0.17 -0.55 8.47 8.37 2dgpA2 GLN 129 HA -0.03 0.08 0.91 -0.75 4.36 4.57 2dgpA2 GLN 129 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.17 2dgpA2 GLN 129 HB3 0.10 0.02 -0.05 -0.04 2.02 2.05 2dgpA2 GLN 129 HG2 0.02 -0.02 -0.05 -0.04 2.40 2.31 2dgpA2 GLN 129 HG3 -0.01 0.02 -0.03 -0.04 2.39 2.33 2dgpA2 GLN 129 HE21 -0.03 -0.08 -0.10 -0.04 6.97 6.73 2dgpA2 GLN 129 HE22 -0.05 0.16 -0.25 -0.04 7.69 7.51 2dgpA2 VAL 130 H 0.57 0.20 0.18 -0.55 8.24 8.64 2dgpA2 VAL 130 HA 0.06 0.30 1.04 -0.75 4.13 4.77 2dgpA2 VAL 130 HB 0.14 0.03 0.21 -0.04 2.12 2.46 2dgpA2 VAL 130 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.82 2dgpA2 VAL 130 HG23 0.14 0.03 -0.27 -0.04 0.95 0.80 2dgpA2 LYS 131 H 0.10 0.59 0.26 -0.55 8.42 8.83 2dgpA2 LYS 131 HA -0.01 0.19 0.80 -0.75 4.32 4.55 2dgpA2 LYS 131 HB2 0.05 0.08 -0.05 -0.04 1.87 1.90 2dgpA2 LYS 131 HB3 0.01 0.03 -0.14 -0.04 1.79 1.65 2dgpA2 LYS 131 HG2 0.25 0.07 0.03 -0.04 1.46 1.77 2dgpA2 LYS 131 HG3 0.22 0.00 -0.15 -0.04 1.46 1.48 2dgpA2 LYS 131 HD2 0.21 -0.02 -0.10 -0.04 1.69 1.74 2dgpA2 LYS 131 HD3 0.12 0.03 -0.11 -0.04 1.68 1.68 2dgpA2 LYS 131 HE2 0.22 -0.03 -0.26 -0.04 2.99 2.88 2dgpA2 LYS 131 HE3 0.20 0.03 -0.17 -0.04 2.99 3.00 2dgpA2 PRO 132 HA 0.09 -0.02 0.44 -0.51 4.44 4.45 2dgpA2 PRO 132 HB2 0.03 0.20 0.12 -0.04 2.28 2.58 2dgpA2 PRO 132 HB3 0.04 -0.05 0.04 -0.04 2.02 2.00 2dgpA2 PRO 132 HG2 0.01 0.13 0.17 -0.04 2.03 2.30 2dgpA2 PRO 132 HG3 0.00 -0.00 0.10 -0.04 2.03 2.09 2dgpA2 PRO 132 HD2 -0.01 0.12 0.20 -0.04 3.68 3.95 2dgpA2 PRO 132 HD3 -0.00 0.13 0.14 -0.04 3.65 3.88 2dgpA2 ALA 133 H 0.16 0.43 0.44 -0.55 8.40 8.88 2dgpA2 ALA 133 HA 0.07 0.01 0.33 -0.75 4.34 4.00 2dgpA2 ALA 133 HB3 0.10 -0.01 0.12 -0.04 1.41 1.59 2dgpA2 ASP 134 H 0.02 -0.05 -0.54 -0.55 8.40 7.28 2dgpA2 ASP 134 HA -0.00 0.16 0.84 -0.75 4.63 4.88 2dgpA2 ASP 134 HB2 -0.02 -0.01 -0.01 -0.04 2.71 2.62 2dgpA2 ASP 134 HB3 -0.00 -0.05 -0.02 -0.04 2.70 2.59 2dgpA2 SER 135 H -0.00 0.14 0.04 -0.55 8.46 8.09 2dgpA2 SER 135 HA -0.00 0.01 0.45 -0.75 4.49 4.20 2dgpA2 SER 135 HB2 0.00 0.01 -0.21 -0.04 3.95 3.71 2dgpA2 SER 135 HB3 -0.00 -0.05 -0.06 -0.04 3.93 3.78 2dgpA2 GLU 136 H -0.00 0.25 0.11 -0.55 8.60 8.41 2dgpA2 GLU 136 HA -0.00 0.18 0.92 -0.75 4.29 4.63 2dgpA2 GLU 136 HB2 -0.01 0.03 -0.10 -0.04 2.09 1.98 2dgpA2 GLU 136 HB3 -0.00 0.04 -0.02 -0.04 1.99 1.97 2dgpA2 GLU 136 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.32 2dgpA2 GLU 136 HG3 -0.00 -0.18 -0.10 -0.04 2.34 2.01 2dgpA2 SER 137 H -0.00 0.13 0.13 -0.55 8.46 8.18 2dgpA2 SER 137 HA -0.00 0.14 0.40 -0.75 4.49 4.28 2dgpA2 SER 137 HB2 -0.00 -0.09 0.17 -0.04 3.95 3.99 2dgpA2 SER 137 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 2dgpA2 ARG 138 H -0.00 0.02 -0.01 -0.55 8.46 7.92 2dgpA2 ARG 138 HA -0.00 -0.01 0.31 -0.75 4.34 3.88 2dgpA2 ARG 138 HB2 -0.00 0.01 0.17 -0.04 1.90 2.04 2dgpA2 ARG 138 HB3 -0.00 -0.09 -0.05 -0.04 1.80 1.61 2dgpA2 ARG 138 HG2 -0.00 0.06 -0.55 -0.04 1.67 1.13 2dgpA2 ARG 138 HG3 -0.00 0.29 -0.12 -0.04 1.67 1.80 2dgpA2 ARG 138 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 2dgpA2 ARG 138 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.21 2dgpA2 GLY 139 H -0.00 -0.16 -0.47 -0.55 8.43 7.25 2dgpA2 GLY 139 HA2 -0.00 0.23 0.52 -0.51 4.01 4.24 2dgpA2 GLY 139 HA3 -0.00 -0.09 0.29 -0.51 4.01 3.69 2dgpA2 GLY 140 H -0.00 0.06 0.10 -0.55 8.43 8.05 2dgpA2 GLY 140 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 2dgpA2 GLY 140 HA3 -0.00 -0.04 0.34 -0.51 4.01 3.80 2dgpA2 SER 141 H -0.00 0.04 0.15 -0.55 8.46 8.10 2dgpA2 SER 141 HA -0.00 0.01 0.35 -0.75 4.49 4.10 2dgpA2 SER 141 HB2 -0.00 -0.08 0.16 -0.04 3.95 3.99 2dgpA2 SER 141 HB3 -0.00 -0.04 0.12 -0.04 3.93 3.97 2dgpA2 GLY 142 H -0.00 -0.12 -0.21 -0.55 8.43 7.55 2dgpA2 GLY 142 HA2 -0.00 -0.14 0.24 -0.51 4.01 3.60 2dgpA2 GLY 142 HA3 -0.00 0.22 0.29 -0.51 4.01 4.01 2dgpA2 PRO 143 HA -0.00 0.08 0.42 -0.51 4.44 4.42 2dgpA2 PRO 143 HB2 0.00 -0.17 0.07 -0.04 2.28 2.15 2dgpA2 PRO 143 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 2dgpA2 PRO 143 HG2 -0.00 -0.02 0.05 -0.04 2.03 2.02 2dgpA2 PRO 143 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2dgpA2 PRO 143 HD2 -0.00 0.30 0.24 -0.04 3.68 4.18 2dgpA2 PRO 143 HD3 -0.00 0.05 0.18 -0.04 3.65 3.84 2dgpA2 SER 144 H 0.00 0.09 0.09 -0.55 8.46 8.10 2dgpA2 SER 144 HA 0.00 0.25 0.54 -0.75 4.49 4.53 2dgpA2 SER 144 HB2 0.00 -0.08 0.14 -0.04 3.95 3.97 2dgpA2 SER 144 HB3 0.00 0.07 0.18 -0.04 3.93 4.14 2dgpA2 SER 145 H 0.00 0.49 -0.80 -0.55 8.46 7.60 2dgpA2 SER 145 HA -0.00 0.03 0.22 -0.75 4.49 3.99 2dgpA2 SER 145 HB2 0.00 0.13 -0.16 -0.04 3.95 3.88 2dgpA2 SER 145 HB3 -0.00 -0.04 0.19 -0.04 3.93 4.03 2dgpA2 GLY 146 H 0.00 -0.05 -0.44 -0.55 8.43 7.40 2dgpA2 GLY 146 HA2 0.01 -0.00 0.10 -0.51 4.01 3.61 2dgpA2 GLY 146 HA3 0.01 0.25 0.67 -0.51 4.01 4.43