============================================================================= 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 -0.387 21.249 -1.971 -99.200 -91.000 PHE 17 1.000 7.679 -1.252 -8.150 -99.200 -91.000 PHE 34 1.000 0.247 -1.369 0.998 -99.200 -91.000 PHE 37 1.000 1.892 -0.052 8.946 -99.200 -91.000 TYR 41 0.840 -6.838 9.652 -4.535 -99.200 -91.000 PHE 50 1.000 -1.817 -8.010 -25.774 -99.200 -91.000 HIS 54 0.900 -0.934 -10.567 -9.951 -99.200 -91.000 PHE 59 1.000 2.845 1.983 -10.348 -99.200 -91.000 TYR 62 0.840 0.084 4.946 1.822 -99.200 -91.000 HIS 76 0.900 12.789 -0.963 1.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgpA4 GLY 41 HA2 0.01 -0.16 0.24 -0.51 4.01 3.58 2dgpA4 GLY 41 HA3 0.01 0.03 0.14 -0.51 4.01 3.68 2dgpA4 SER 42 H 0.01 0.01 0.11 -0.55 8.46 8.04 2dgpA4 SER 42 HA 0.01 0.17 0.62 -0.75 4.49 4.53 2dgpA4 SER 42 HB2 0.00 -0.09 0.16 -0.04 3.95 3.98 2dgpA4 SER 42 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 2dgpA4 SER 43 H 0.01 -0.02 0.08 -0.55 8.46 7.98 2dgpA4 SER 43 HA 0.01 0.15 0.62 -0.75 4.49 4.52 2dgpA4 SER 43 HB2 0.00 -0.03 0.07 -0.04 3.95 3.95 2dgpA4 SER 43 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 2dgpA4 GLY 44 H 0.01 0.10 -0.02 -0.55 8.43 7.98 2dgpA4 GLY 44 HA2 0.01 0.00 0.38 -0.51 4.01 3.89 2dgpA4 GLY 44 HA3 0.01 0.17 0.31 -0.51 4.01 3.99 2dgpA4 SER 45 H 0.00 0.10 0.12 -0.55 8.46 8.14 2dgpA4 SER 45 HA 0.00 0.14 0.58 -0.75 4.49 4.45 2dgpA4 SER 45 HB2 -0.00 -0.04 0.16 -0.04 3.95 4.02 2dgpA4 SER 45 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.90 2dgpA4 SER 46 H -0.00 0.08 0.07 -0.55 8.46 8.07 2dgpA4 SER 46 HA -0.01 0.22 0.64 -0.75 4.49 4.59 2dgpA4 SER 46 HB2 -0.08 0.09 0.05 -0.04 3.95 3.97 2dgpA4 SER 46 HB3 -0.05 0.00 -0.24 -0.04 3.93 3.61 2dgpA4 GLY 47 H 0.01 0.33 0.12 -0.55 8.43 8.35 2dgpA4 GLY 47 HA2 0.06 0.09 0.90 -0.51 4.01 4.56 2dgpA4 GLY 47 HA3 0.09 0.12 0.32 -0.51 4.01 4.03 2dgpA4 MET 48 H 0.08 0.15 0.13 -0.55 8.47 8.29 2dgpA4 MET 48 HA 0.32 0.07 0.55 -0.75 4.52 4.70 2dgpA4 MET 48 HB2 0.13 0.06 0.05 -0.04 2.15 2.34 2dgpA4 MET 48 HB3 0.09 -0.02 0.05 -0.04 2.03 2.11 2dgpA4 MET 48 HG2 0.05 -0.01 0.01 -0.04 2.63 2.65 2dgpA4 MET 48 HG3 0.07 -0.06 0.11 -0.04 2.56 2.64 2dgpA4 MET 48 HE3 0.05 -0.03 -0.07 -0.04 2.10 2.00 2dgpA4 LYS 49 H 0.21 0.09 0.12 -0.55 8.42 8.28 2dgpA4 LYS 49 HA 0.01 0.01 0.46 -0.75 4.32 4.05 2dgpA4 LYS 49 HB2 -0.16 0.04 -0.16 -0.04 1.87 1.56 2dgpA4 LYS 49 HB3 -0.50 -0.00 -0.01 -0.04 1.79 1.23 2dgpA4 LYS 49 HG2 -0.05 -0.04 -0.00 -0.04 1.46 1.32 2dgpA4 LYS 49 HG3 -0.08 0.07 -0.47 -0.04 1.46 0.94 2dgpA4 LYS 49 HD2 -0.13 0.04 -0.11 -0.04 1.69 1.44 2dgpA4 LYS 49 HD3 -0.27 -0.05 -0.18 -0.04 1.68 1.15 2dgpA4 LYS 49 HE2 -1.37 -0.01 -0.07 -0.04 2.99 1.51 2dgpA4 LYS 49 HE3 -0.15 -0.00 -0.03 -0.04 2.99 2.77 2dgpA4 ASP 50 H 0.02 0.14 0.12 -0.55 8.40 8.14 2dgpA4 ASP 50 HA 0.04 0.18 0.62 -0.75 4.63 4.72 2dgpA4 ASP 50 HB2 0.04 0.06 0.07 -0.04 2.71 2.84 2dgpA4 ASP 50 HB3 0.04 -0.10 0.20 -0.04 2.70 2.81 2dgpA4 HIS 51 H 0.08 0.02 0.16 -0.55 8.41 8.13 2dgpA4 HIS 51 HA -0.02 0.27 0.95 -0.75 4.63 5.07 2dgpA4 HIS 51 HB2 -0.01 -0.02 -0.00 -0.04 3.26 3.19 2dgpA4 HIS 51 HB3 -0.02 -0.07 0.14 -0.04 3.20 3.21 2dgpA4 HIS 51 HD2 -0.01 0.08 0.08 -0.04 6.97 7.08 2dgpA4 HIS 51 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 2dgpA4 ASP 52 H 0.05 0.09 0.26 -0.55 8.40 8.25 2dgpA4 ASP 52 HA -0.12 0.20 0.71 -0.75 4.63 4.67 2dgpA4 ASP 52 HB2 -0.08 0.03 0.08 -0.04 2.71 2.70 2dgpA4 ASP 52 HB3 -0.14 0.07 -0.16 -0.04 2.70 2.43 2dgpA4 ALA 53 H -0.10 0.21 0.15 -0.55 8.40 8.11 2dgpA4 ALA 53 HA -0.03 0.30 0.85 -0.75 4.34 4.70 2dgpA4 ALA 53 HB3 -0.17 -0.00 -0.15 -0.04 1.41 1.04 2dgpA4 ILE 54 H 0.03 0.30 0.11 -0.55 8.25 8.13 2dgpA4 ILE 54 HA -0.01 0.17 0.91 -0.75 4.18 4.50 2dgpA4 ILE 54 HB 0.06 -0.02 0.17 -0.04 1.89 2.05 2dgpA4 ILE 54 HG12 0.00 0.08 -0.06 -0.04 1.49 1.47 2dgpA4 ILE 54 HG13 0.01 -0.08 -0.19 -0.04 1.21 0.91 2dgpA4 ILE 54 HG23 0.03 0.03 -0.19 -0.04 0.93 0.76 2dgpA4 ILE 54 HD13 0.01 0.01 -0.00 -0.04 0.88 0.86 2dgpA4 LYS 55 H -0.03 0.21 0.12 -0.55 8.42 8.16 2dgpA4 LYS 55 HA -0.02 0.13 0.46 -0.75 4.32 4.14 2dgpA4 LYS 55 HB2 -0.14 0.03 0.05 -0.04 1.87 1.77 2dgpA4 LYS 55 HB3 -0.11 -0.04 0.21 -0.04 1.79 1.81 2dgpA4 LYS 55 HG2 -0.06 -0.02 -0.19 -0.04 1.46 1.15 2dgpA4 LYS 55 HG3 -0.19 -0.00 -0.15 -0.04 1.46 1.08 2dgpA4 LYS 55 HD2 -1.78 0.00 -0.06 -0.04 1.69 -0.18 2dgpA4 LYS 55 HD3 -0.48 0.02 -0.03 -0.04 1.68 1.14 2dgpA4 LYS 55 HE2 -0.26 -0.03 0.03 -0.04 2.99 2.69 2dgpA4 LYS 55 HE3 -0.69 -0.01 -0.01 -0.04 2.99 2.24 2dgpA4 LEU 56 H 0.03 0.73 0.56 -0.55 8.37 9.14 2dgpA4 LEU 56 HA 0.13 -0.05 0.54 -0.75 4.35 4.21 2dgpA4 LEU 56 HB2 -0.01 0.04 0.23 -0.04 1.64 1.86 2dgpA4 LEU 56 HB3 0.06 0.04 -0.08 -0.04 1.64 1.62 2dgpA4 LEU 56 HG 0.14 0.05 0.01 -0.04 1.64 1.80 2dgpA4 LEU 56 HD13 0.27 -0.02 -0.04 -0.04 0.93 1.09 2dgpA4 LEU 56 HD23 0.08 -0.02 -0.23 -0.04 0.89 0.68 2dgpA4 PHE 57 H 0.28 0.59 0.52 -0.55 8.34 9.18 2dgpA4 PHE 57 HA 0.02 0.12 0.92 -0.75 4.62 4.93 2dgpA4 PHE 57 HB2 0.21 -0.04 0.14 -0.04 3.15 3.41 2dgpA4 PHE 57 HB3 0.08 0.09 0.25 -0.04 3.06 3.44 2dgpA4 PHE 57 HD2 -0.25 -0.05 -0.10 -0.04 7.28 6.85 2dgpA4 PHE 57 HE2 -0.10 -0.05 -0.13 -0.04 7.38 7.07 2dgpA4 PHE 57 HZ -0.05 -0.04 -0.10 -0.04 7.32 7.09 2dgpA4 ILE 58 H -0.67 0.55 0.45 -0.55 8.25 8.03 2dgpA4 ILE 58 HA -0.27 0.35 1.14 -0.75 4.18 4.64 2dgpA4 ILE 58 HB -0.22 -0.14 0.09 -0.04 1.89 1.59 2dgpA4 ILE 58 HG12 -0.18 0.06 -0.11 -0.04 1.49 1.21 2dgpA4 ILE 58 HG13 -0.07 -0.06 -0.12 -0.04 1.21 0.91 2dgpA4 ILE 58 HG23 0.03 0.07 0.00 -0.04 0.93 0.99 2dgpA4 ILE 58 HD13 0.04 0.03 -0.20 -0.04 0.88 0.71 2dgpA4 GLY 59 H -0.19 0.55 0.32 -0.55 8.43 8.56 2dgpA4 GLY 59 HA2 -0.25 0.22 1.04 -0.51 4.01 4.51 2dgpA4 GLY 59 HA3 -0.07 -0.02 0.35 -0.51 4.01 3.77 2dgpA4 GLN 60 H -0.00 0.15 0.22 -0.55 8.47 8.30 2dgpA4 GLN 60 HA 0.01 0.00 0.38 -0.75 4.36 4.00 2dgpA4 GLN 60 HB2 -0.00 0.03 0.12 -0.04 2.15 2.26 2dgpA4 GLN 60 HB3 -0.00 0.12 0.23 -0.04 2.02 2.33 2dgpA4 GLN 60 HG2 0.03 -0.14 -0.08 -0.04 2.40 2.17 2dgpA4 GLN 60 HG3 0.01 0.09 -0.02 -0.04 2.39 2.44 2dgpA4 GLN 60 HE21 0.00 0.14 0.00 -0.04 6.97 7.07 2dgpA4 GLN 60 HE22 0.01 -0.06 0.02 -0.04 7.69 7.62 2dgpA4 ILE 61 H -0.01 0.31 0.01 -0.55 8.25 8.02 2dgpA4 ILE 61 HA 0.01 0.23 0.87 -0.75 4.18 4.54 2dgpA4 ILE 61 HB 0.00 -0.07 -0.23 -0.04 1.89 1.55 2dgpA4 ILE 61 HG12 -0.00 0.07 -0.23 -0.04 1.49 1.28 2dgpA4 ILE 61 HG13 -0.05 0.03 -0.81 -0.04 1.21 0.34 2dgpA4 ILE 61 HG23 0.04 0.02 -0.17 -0.04 0.93 0.78 2dgpA4 ILE 61 HD13 -0.04 -0.04 -0.26 -0.04 0.88 0.50 2dgpA4 PRO 62 HA 0.00 0.11 0.44 -0.51 4.44 4.48 2dgpA4 PRO 62 HB2 -0.02 -0.03 -0.04 -0.04 2.28 2.14 2dgpA4 PRO 62 HB3 -0.01 0.13 0.05 -0.04 2.02 2.15 2dgpA4 PRO 62 HG2 -0.01 -0.10 -0.00 -0.04 2.03 1.88 2dgpA4 PRO 62 HG3 -0.01 0.21 -0.09 -0.04 2.03 2.10 2dgpA4 PRO 62 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 2dgpA4 PRO 62 HD3 0.00 0.25 -0.00 -0.04 3.65 3.85 2dgpA4 ARG 63 H -0.06 0.19 0.13 -0.55 8.46 8.16 2dgpA4 ARG 63 HA -0.51 0.11 0.52 -0.75 4.34 3.71 2dgpA4 ARG 63 HB2 -0.21 0.13 0.17 -0.04 1.90 1.95 2dgpA4 ARG 63 HB3 -0.16 -0.02 0.19 -0.04 1.80 1.77 2dgpA4 ARG 63 HG2 -0.44 -0.02 0.15 -0.04 1.67 1.33 2dgpA4 ARG 63 HG3 -1.06 -0.00 0.07 -0.04 1.67 0.64 2dgpA4 ARG 63 HD2 -0.12 -0.03 0.08 -0.04 3.22 3.10 2dgpA4 ARG 63 HD3 -0.12 -0.05 0.02 -0.04 3.22 3.02 2dgpA4 ASN 64 H -0.06 0.39 -0.82 -0.55 8.53 7.49 2dgpA4 ASN 64 HA -0.06 0.20 0.84 -0.75 4.76 4.99 2dgpA4 ASN 64 HB2 -0.03 -0.00 0.08 -0.04 2.88 2.89 2dgpA4 ASN 64 HB3 -0.04 -0.05 -0.16 -0.04 2.79 2.50 2dgpA4 ASN 64 HD21 -0.01 0.00 -0.17 -0.04 7.03 6.81 2dgpA4 ASN 64 HD22 -0.02 -0.04 -0.13 -0.04 7.74 7.51 2dgpA4 LEU 65 H -0.02 0.17 0.06 -0.55 8.37 8.03 2dgpA4 LEU 65 HA 0.01 0.19 0.78 -0.75 4.35 4.57 2dgpA4 LEU 65 HB2 0.05 0.04 -0.04 -0.04 1.64 1.64 2dgpA4 LEU 65 HB3 0.03 -0.08 0.02 -0.04 1.64 1.57 2dgpA4 LEU 65 HG 0.01 0.01 -0.06 -0.04 1.64 1.56 2dgpA4 LEU 65 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 2dgpA4 LEU 65 HD23 -0.00 0.02 -0.11 -0.04 0.89 0.75 2dgpA4 ASP 66 H 0.03 0.20 0.14 -0.55 8.40 8.21 2dgpA4 ASP 66 HA 0.05 0.25 0.78 -0.75 4.63 4.95 2dgpA4 ASP 66 HB2 0.02 -0.09 0.02 -0.04 2.71 2.62 2dgpA4 ASP 66 HB3 0.02 -0.02 0.09 -0.04 2.70 2.75 2dgpA4 GLU 67 H 0.04 0.28 0.14 -0.55 8.60 8.51 2dgpA4 GLU 67 HA 0.05 0.08 0.36 -0.75 4.29 4.02 2dgpA4 GLU 67 HB2 0.02 0.02 0.14 -0.04 2.09 2.22 2dgpA4 GLU 67 HB3 0.02 0.08 0.01 -0.04 1.99 2.05 2dgpA4 GLU 67 HG2 0.02 0.01 -0.04 -0.04 2.34 2.28 2dgpA4 GLU 67 HG3 0.03 -0.02 0.05 -0.04 2.34 2.36 2dgpA4 LYS 68 H 0.02 0.09 -0.27 -0.55 8.42 7.71 2dgpA4 LYS 68 HA 0.02 0.14 0.47 -0.75 4.32 4.20 2dgpA4 LYS 68 HB2 0.01 -0.01 -0.01 -0.04 1.87 1.83 2dgpA4 LYS 68 HB3 0.01 0.09 0.05 -0.04 1.79 1.90 2dgpA4 LYS 68 HG2 0.01 0.01 -0.01 -0.04 1.46 1.44 2dgpA4 LYS 68 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 2dgpA4 LYS 68 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2dgpA4 LYS 68 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 2dgpA4 LYS 68 HE2 0.00 0.03 -0.01 -0.04 2.99 2.98 2dgpA4 LYS 68 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 2dgpA4 ASP 69 H 0.03 0.16 -0.37 -0.55 8.40 7.67 2dgpA4 ASP 69 HA 0.01 0.19 0.72 -0.75 4.63 4.80 2dgpA4 ASP 69 HB2 0.02 -0.18 0.19 -0.04 2.71 2.70 2dgpA4 ASP 69 HB3 0.01 0.04 0.07 -0.04 2.70 2.78 2dgpA4 LEU 70 H 0.05 0.28 -0.10 -0.55 8.37 8.06 2dgpA4 LEU 70 HA 0.02 0.15 0.71 -0.75 4.35 4.48 2dgpA4 LEU 70 HB2 0.09 -0.04 0.02 -0.04 1.64 1.67 2dgpA4 LEU 70 HB3 0.22 -0.02 -0.10 -0.04 1.64 1.71 2dgpA4 LEU 70 HG 0.05 -0.06 -0.16 -0.04 1.64 1.43 2dgpA4 LEU 70 HD13 0.07 -0.02 -0.26 -0.04 0.93 0.68 2dgpA4 LEU 70 HD23 0.07 0.02 -0.07 -0.04 0.89 0.88 2dgpA4 LYS 71 H 0.08 0.57 0.07 -0.55 8.42 8.58 2dgpA4 LYS 71 HA 0.19 -0.07 0.35 -0.75 4.32 4.03 2dgpA4 LYS 71 HB2 0.06 0.15 0.19 -0.04 1.87 2.22 2dgpA4 LYS 71 HB3 0.05 0.08 0.05 -0.04 1.79 1.93 2dgpA4 LYS 71 HG2 0.07 0.01 -0.05 -0.04 1.46 1.44 2dgpA4 LYS 71 HG3 0.05 -0.11 0.03 -0.04 1.46 1.38 2dgpA4 LYS 71 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.59 2dgpA4 LYS 71 HD3 0.03 0.05 -0.03 -0.04 1.68 1.69 2dgpA4 LYS 71 HE2 0.02 0.09 -0.03 -0.04 2.99 3.03 2dgpA4 LYS 71 HE3 0.01 -0.09 -0.06 -0.04 2.99 2.81 2dgpA4 PRO 72 HA 0.04 0.06 0.24 -0.51 4.44 4.28 2dgpA4 PRO 72 HB2 0.01 -0.02 -0.00 -0.04 2.28 2.22 2dgpA4 PRO 72 HB3 0.01 0.03 0.01 -0.04 2.02 2.03 2dgpA4 PRO 72 HG2 0.02 0.00 0.09 -0.04 2.03 2.09 2dgpA4 PRO 72 HG3 0.02 0.04 0.09 -0.04 2.03 2.15 2dgpA4 PRO 72 HD2 0.04 -0.17 -1.19 -0.04 3.68 2.33 2dgpA4 PRO 72 HD3 0.04 0.11 -0.10 -0.04 3.65 3.67 2dgpA4 LEU 73 H -0.01 0.22 -0.25 -0.55 8.37 7.78 2dgpA4 LEU 73 HA -0.01 0.04 0.31 -0.75 4.35 3.93 2dgpA4 LEU 73 HB2 -0.41 -0.03 0.15 -0.04 1.64 1.31 2dgpA4 LEU 73 HB3 -0.19 0.00 0.03 -0.04 1.64 1.45 2dgpA4 LEU 73 HG -0.07 0.12 0.13 -0.04 1.64 1.78 2dgpA4 LEU 73 HD13 -0.16 -0.01 0.04 -0.04 0.93 0.76 2dgpA4 LEU 73 HD23 -0.03 -0.00 0.03 -0.04 0.89 0.84 2dgpA4 PHE 74 H -0.20 0.29 -0.08 -0.55 8.34 7.80 2dgpA4 PHE 74 HA 0.31 -0.02 0.38 -0.75 4.62 4.54 2dgpA4 PHE 74 HB2 0.06 0.05 0.12 -0.04 3.15 3.34 2dgpA4 PHE 74 HB3 0.14 -0.08 -0.02 -0.04 3.06 3.06 2dgpA4 PHE 74 HD2 0.12 0.04 -0.07 -0.04 7.28 7.32 2dgpA4 PHE 74 HE2 0.02 -0.00 -0.10 -0.04 7.38 7.25 2dgpA4 PHE 74 HZ -0.02 0.02 -0.09 -0.04 7.32 7.19 2dgpA4 GLU 75 H 0.26 0.60 -0.01 -0.55 8.60 8.91 2dgpA4 GLU 75 HA 0.19 -0.03 0.48 -0.75 4.29 4.17 2dgpA4 GLU 75 HB2 0.10 0.19 0.10 -0.04 2.09 2.43 2dgpA4 GLU 75 HB3 0.08 -0.04 -0.04 -0.04 1.99 1.94 2dgpA4 GLU 75 HG2 0.11 -0.08 0.08 -0.04 2.34 2.41 2dgpA4 GLU 75 HG3 0.07 -0.07 -0.11 -0.04 2.34 2.18 2dgpA4 GLU 76 H 0.12 0.42 -0.86 -0.55 8.60 7.74 2dgpA4 GLU 76 HA -0.01 -0.03 0.47 -0.75 4.29 3.97 2dgpA4 GLU 76 HB2 -0.03 0.04 0.12 -0.04 2.09 2.18 2dgpA4 GLU 76 HB3 -0.14 0.02 0.18 -0.04 1.99 2.01 2dgpA4 GLU 76 HG2 -0.19 -0.07 -0.02 -0.04 2.34 2.03 2dgpA4 GLU 76 HG3 -0.24 -0.03 -0.08 -0.04 2.34 1.95 2dgpA4 PHE 77 H 0.27 0.34 0.22 -0.55 8.34 8.61 2dgpA4 PHE 77 HA 0.04 0.03 0.50 -0.75 4.62 4.43 2dgpA4 PHE 77 HB2 0.17 0.01 0.18 -0.04 3.15 3.47 2dgpA4 PHE 77 HB3 0.04 -0.12 -0.02 -0.04 3.06 2.92 2dgpA4 PHE 77 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 2dgpA4 PHE 77 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.26 2dgpA4 PHE 77 HZ -0.00 0.02 -0.05 -0.04 7.32 7.25 2dgpA4 GLY 78 H 0.38 0.74 -0.02 -0.55 8.43 8.99 2dgpA4 GLY 78 HA2 0.11 0.15 0.71 -0.51 4.01 4.47 2dgpA4 GLY 78 HA3 0.12 -0.14 0.10 -0.51 4.01 3.58 2dgpA4 LYS 79 H 0.16 0.06 0.02 -0.55 8.42 8.12 2dgpA4 LYS 79 HA 0.14 0.24 0.58 -0.75 4.32 4.53 2dgpA4 LYS 79 HB2 0.10 0.01 0.11 -0.04 1.87 2.05 2dgpA4 LYS 79 HB3 0.12 -0.10 0.21 -0.04 1.79 1.98 2dgpA4 LYS 79 HG2 0.08 -0.02 -0.03 -0.04 1.46 1.45 2dgpA4 LYS 79 HG3 0.07 0.11 -0.01 -0.04 1.46 1.59 2dgpA4 LYS 79 HD2 0.05 0.07 -0.08 -0.04 1.69 1.69 2dgpA4 LYS 79 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.68 2dgpA4 LYS 79 HE2 0.08 -0.08 0.04 -0.04 2.99 2.99 2dgpA4 LYS 79 HE3 0.05 0.04 -0.05 -0.04 2.99 3.00 2dgpA4 ILE 80 H 0.18 0.46 0.06 -0.55 8.25 8.40 2dgpA4 ILE 80 HA -0.05 -0.07 0.22 -0.75 4.18 3.52 2dgpA4 ILE 80 HB 0.03 0.05 0.01 -0.04 1.89 1.94 2dgpA4 ILE 80 HG12 -0.22 -0.06 -0.08 -0.04 1.49 1.10 2dgpA4 ILE 80 HG13 0.15 0.21 -0.02 -0.04 1.21 1.52 2dgpA4 ILE 80 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.61 2dgpA4 ILE 80 HD13 0.11 0.02 0.06 -0.04 0.88 1.03 2dgpA4 TYR 81 H 0.06 0.29 0.29 -0.55 8.29 8.39 2dgpA4 TYR 81 HA 0.01 0.33 1.02 -0.75 4.56 5.16 2dgpA4 TYR 81 HB2 0.02 0.01 -0.00 -0.04 3.06 3.04 2dgpA4 TYR 81 HB3 -0.02 0.14 0.02 -0.04 2.98 3.08 2dgpA4 TYR 81 HD2 -0.01 0.11 -0.04 -0.04 7.15 7.17 2dgpA4 TYR 81 HE2 -0.01 -0.05 -0.02 -0.04 6.85 6.72 2dgpA4 GLU 82 H 0.05 0.08 0.13 -0.55 8.60 8.31 2dgpA4 GLU 82 HA -0.10 0.08 0.50 -0.75 4.29 4.02 2dgpA4 GLU 82 HB2 -0.16 0.13 -0.31 -0.04 2.09 1.71 2dgpA4 GLU 82 HB3 0.12 -0.08 0.02 -0.04 1.99 2.01 2dgpA4 GLU 82 HG2 -0.03 0.05 -0.12 -0.04 2.34 2.20 2dgpA4 GLU 82 HG3 -0.12 0.06 0.06 -0.04 2.34 2.30 2dgpA4 LEU 83 H -0.04 0.19 0.12 -0.55 8.37 8.09 2dgpA4 LEU 83 HA -0.05 0.23 0.98 -0.75 4.35 4.75 2dgpA4 LEU 83 HB2 -0.05 -0.02 0.04 -0.04 1.64 1.57 2dgpA4 LEU 83 HB3 -0.01 0.00 0.12 -0.04 1.64 1.71 2dgpA4 LEU 83 HG -0.01 -0.03 -0.25 -0.04 1.64 1.31 2dgpA4 LEU 83 HD13 -0.07 0.05 -0.05 -0.04 0.93 0.82 2dgpA4 LEU 83 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 2dgpA4 THR 84 H 0.01 0.59 0.27 -0.55 8.28 8.60 2dgpA4 THR 84 HA 0.01 0.09 0.81 -0.75 4.39 4.55 2dgpA4 THR 84 HB 0.09 -0.02 0.06 -0.04 4.32 4.40 2dgpA4 THR 84 HG23 0.06 0.00 -0.11 -0.04 1.22 1.14 2dgpA4 VAL 85 H -0.01 0.15 0.14 -0.55 8.24 7.98 2dgpA4 VAL 85 HA -0.08 0.05 0.72 -0.75 4.13 4.06 2dgpA4 VAL 85 HB -0.04 -0.01 0.12 -0.04 2.12 2.15 2dgpA4 VAL 85 HG13 -0.24 0.05 -0.11 -0.04 0.97 0.62 2dgpA4 VAL 85 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 2dgpA4 LEU 86 H -0.16 0.38 0.42 -0.55 8.37 8.46 2dgpA4 LEU 86 HA -0.03 0.10 0.65 -0.75 4.35 4.31 2dgpA4 LEU 86 HB2 -0.19 0.08 -0.09 -0.04 1.64 1.41 2dgpA4 LEU 86 HB3 -0.08 -0.03 -0.00 -0.04 1.64 1.48 2dgpA4 LEU 86 HG -0.21 -0.04 -0.07 -0.04 1.64 1.27 2dgpA4 LEU 86 HD13 -0.75 0.00 -0.13 -0.04 0.93 0.01 2dgpA4 LEU 86 HD23 0.16 0.01 -0.07 -0.04 0.89 0.96 2dgpA4 LYS 87 H -0.04 0.36 0.27 -0.55 8.42 8.45 2dgpA4 LYS 87 HA -0.07 -0.04 1.02 -0.75 4.32 4.47 2dgpA4 LYS 87 HB2 -0.01 -0.10 0.22 -0.04 1.87 1.94 2dgpA4 LYS 87 HB3 -0.22 0.04 -0.19 -0.04 1.79 1.38 2dgpA4 LYS 87 HG2 -0.00 0.06 -0.18 -0.04 1.46 1.30 2dgpA4 LYS 87 HG3 0.02 0.03 -0.03 -0.04 1.46 1.44 2dgpA4 LYS 87 HD2 -0.05 0.07 0.08 -0.04 1.69 1.74 2dgpA4 LYS 87 HD3 -0.01 -0.02 0.07 -0.04 1.68 1.69 2dgpA4 LYS 87 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.84 2dgpA4 LYS 87 HE3 -0.03 -0.02 0.05 -0.04 2.99 2.95 2dgpA4 ASP 88 H 0.02 0.35 0.31 -0.55 8.40 8.54 2dgpA4 ASP 88 HA 0.05 0.21 0.66 -0.75 4.63 4.79 2dgpA4 ASP 88 HB2 0.06 0.21 0.09 -0.04 2.71 3.03 2dgpA4 ASP 88 HB3 0.07 -0.18 -0.44 -0.04 2.70 2.11 2dgpA4 ARG 89 H 0.07 0.01 0.14 -0.55 8.46 8.13 2dgpA4 ARG 89 HA -0.06 0.27 0.77 -0.75 4.34 4.57 2dgpA4 ARG 89 HB2 -0.22 0.06 0.13 -0.04 1.90 1.82 2dgpA4 ARG 89 HB3 -0.08 0.08 -0.09 -0.04 1.80 1.66 2dgpA4 ARG 89 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.57 2dgpA4 ARG 89 HG3 -0.49 0.00 -0.16 -0.04 1.67 0.98 2dgpA4 ARG 89 HD2 -0.15 -0.00 -0.03 -0.04 3.22 3.00 2dgpA4 ARG 89 HD3 -0.22 0.03 -0.01 -0.04 3.22 2.98 2dgpA4 PHE 90 H 0.14 -0.23 0.06 -0.55 8.34 7.75 2dgpA4 PHE 90 HA 0.01 0.32 0.95 -0.75 4.62 5.15 2dgpA4 PHE 90 HB2 0.01 -0.17 0.19 -0.04 3.15 3.14 2dgpA4 PHE 90 HB3 0.01 0.09 0.03 -0.04 3.06 3.15 2dgpA4 PHE 90 HD2 0.01 -0.04 0.02 -0.04 7.28 7.23 2dgpA4 PHE 90 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 2dgpA4 PHE 90 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 2dgpA4 THR 91 H 0.19 -0.15 0.17 -0.55 8.28 7.94 2dgpA4 THR 91 HA 0.08 0.33 0.91 -0.75 4.39 4.95 2dgpA4 THR 91 HB 0.08 0.07 -0.06 -0.04 4.32 4.36 2dgpA4 THR 91 HG23 0.06 -0.03 0.03 -0.04 1.22 1.23 2dgpA4 GLY 92 H 0.09 -0.11 0.13 -0.55 8.43 8.00 2dgpA4 GLY 92 HA2 0.05 0.30 0.46 -0.51 4.01 4.30 2dgpA4 GLY 92 HA3 0.05 0.00 0.40 -0.51 4.01 3.95 2dgpA4 MET 93 H 0.05 0.44 -1.03 -0.55 8.47 7.38 2dgpA4 MET 93 HA 0.05 0.11 0.22 -0.75 4.52 4.14 2dgpA4 MET 93 HB2 0.04 0.09 0.02 -0.04 2.15 2.26 2dgpA4 MET 93 HB3 0.05 0.06 -0.05 -0.04 2.03 2.04 2dgpA4 MET 93 HG2 0.01 0.08 -0.19 -0.04 2.63 2.50 2dgpA4 MET 93 HG3 0.03 -0.15 -0.44 -0.04 2.56 1.95 2dgpA4 MET 93 HE3 0.02 0.04 -0.08 -0.04 2.10 2.04 2dgpA4 HIS 94 H 0.05 -0.12 0.44 -0.55 8.41 8.24 2dgpA4 HIS 94 HA 0.00 0.02 0.48 -0.75 4.63 4.37 2dgpA4 HIS 94 HB2 -0.00 -0.06 -0.24 -0.04 3.26 2.92 2dgpA4 HIS 94 HB3 -0.00 0.18 0.28 -0.04 3.20 3.61 2dgpA4 HIS 94 HD2 -0.00 -0.02 -0.03 -0.04 6.97 6.87 2dgpA4 HIS 94 HE1 -0.02 0.07 -0.18 -0.04 7.75 7.58 2dgpA4 LYS 95 H 0.01 0.06 0.15 -0.55 8.42 8.08 2dgpA4 LYS 95 HA 0.04 0.01 0.25 -0.75 4.32 3.88 2dgpA4 LYS 95 HB2 -0.01 -0.09 0.14 -0.04 1.87 1.87 2dgpA4 LYS 95 HB3 0.02 0.02 0.03 -0.04 1.79 1.82 2dgpA4 LYS 95 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 2dgpA4 LYS 95 HG3 0.03 0.03 0.17 -0.04 1.46 1.65 2dgpA4 LYS 95 HD2 0.01 -0.11 -0.03 -0.04 1.69 1.52 2dgpA4 LYS 95 HD3 -0.04 0.19 0.02 -0.04 1.68 1.81 2dgpA4 LYS 95 HE2 -0.02 0.04 -0.09 -0.04 2.99 2.88 2dgpA4 LYS 95 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.90 2dgpA4 GLY 96 H -0.04 -0.03 -0.02 -0.55 8.43 7.79 2dgpA4 GLY 96 HA2 0.11 0.19 0.29 -0.51 4.01 4.09 2dgpA4 GLY 96 HA3 0.04 0.10 0.83 -0.51 4.01 4.48 2dgpA4 CYS 97 H -0.13 0.13 0.27 -0.55 8.50 8.22 2dgpA4 CYS 97 HA -0.21 0.20 0.71 -0.75 4.58 4.52 2dgpA4 CYS 97 HB2 -0.53 0.19 0.32 -0.04 2.97 2.91 2dgpA4 CYS 97 HB3 -0.12 -0.01 -0.01 -0.04 2.97 2.80 2dgpA4 ALA 98 H -0.46 0.60 0.40 -0.55 8.40 8.40 2dgpA4 ALA 98 HA -0.21 -0.12 0.83 -0.75 4.34 4.08 2dgpA4 ALA 98 HB3 -0.10 0.03 -0.05 -0.04 1.41 1.25 2dgpA4 PHE 99 H -0.00 0.73 0.39 -0.55 8.34 8.91 2dgpA4 PHE 99 HA -0.06 0.24 1.04 -0.75 4.62 5.08 2dgpA4 PHE 99 HB2 -0.02 0.05 0.16 -0.04 3.15 3.29 2dgpA4 PHE 99 HB3 -0.02 -0.01 -0.06 -0.04 3.06 2.92 2dgpA4 PHE 99 HD2 0.04 0.05 -0.10 -0.04 7.28 7.23 2dgpA4 PHE 99 HE2 0.11 -0.00 -0.03 -0.04 7.38 7.42 2dgpA4 PHE 99 HZ 0.08 0.01 -0.03 -0.04 7.32 7.34 2dgpA4 LEU 100 H 0.08 0.72 0.26 -0.55 8.37 8.89 2dgpA4 LEU 100 HA -0.18 0.13 1.01 -0.75 4.35 4.56 2dgpA4 LEU 100 HB2 -0.51 0.01 -0.14 -0.04 1.64 0.96 2dgpA4 LEU 100 HB3 -0.38 0.05 0.13 -0.04 1.64 1.41 2dgpA4 LEU 100 HG -0.80 -0.05 -0.32 -0.04 1.64 0.43 2dgpA4 LEU 100 HD13 -0.51 -0.01 -0.07 -0.04 0.93 0.30 2dgpA4 LEU 100 HD23 -1.55 0.01 -0.11 -0.04 0.89 -0.81 2dgpA4 THR 101 H -0.11 0.37 0.14 -0.55 8.28 8.12 2dgpA4 THR 101 HA -0.05 0.21 0.82 -0.75 4.39 4.62 2dgpA4 THR 101 HB 0.12 -0.02 0.15 -0.04 4.32 4.52 2dgpA4 THR 101 HG23 -0.09 -0.00 -0.27 -0.04 1.22 0.81 2dgpA4 TYR 102 H 0.06 0.39 0.15 -0.55 8.29 8.34 2dgpA4 TYR 102 HA 0.04 0.06 0.61 -0.75 4.56 4.52 2dgpA4 TYR 102 HB2 -0.00 0.05 0.17 -0.04 3.06 3.24 2dgpA4 TYR 102 HB3 0.02 0.09 -0.02 -0.04 2.98 3.03 2dgpA4 TYR 102 HD2 0.02 -0.00 -0.14 -0.04 7.15 7.00 2dgpA4 TYR 102 HE2 0.07 0.08 -0.21 -0.04 6.85 6.75 2dgpA4 CYS 103 H 0.24 0.25 0.03 -0.55 8.50 8.48 2dgpA4 CYS 103 HA -0.01 0.04 0.32 -0.75 4.58 4.17 2dgpA4 CYS 103 HB2 0.08 -0.01 -0.08 -0.04 2.97 2.92 2dgpA4 CYS 103 HB3 0.17 0.23 -0.15 -0.04 2.97 3.18 2dgpA4 GLU 104 H 0.10 0.06 -0.05 -0.55 8.60 8.16 2dgpA4 GLU 104 HA 0.03 0.21 0.91 -0.75 4.29 4.68 2dgpA4 GLU 104 HB2 0.01 -0.00 0.08 -0.04 2.09 2.15 2dgpA4 GLU 104 HB3 0.01 -0.13 0.07 -0.04 1.99 1.90 2dgpA4 GLU 104 HG2 0.04 0.02 -0.08 -0.04 2.34 2.28 2dgpA4 GLU 104 HG3 0.02 0.08 0.03 -0.04 2.34 2.44 2dgpA4 ARG 105 H 0.02 0.16 0.19 -0.55 8.46 8.28 2dgpA4 ARG 105 HA 0.02 0.15 0.54 -0.75 4.34 4.29 2dgpA4 ARG 105 HB2 0.01 -0.06 0.18 -0.04 1.90 1.99 2dgpA4 ARG 105 HB3 0.01 0.07 0.01 -0.04 1.80 1.84 2dgpA4 ARG 105 HG2 0.01 0.02 -0.10 -0.04 1.67 1.56 2dgpA4 ARG 105 HG3 0.02 0.01 0.05 -0.04 1.67 1.71 2dgpA4 ARG 105 HD2 0.01 0.03 -0.03 -0.04 3.22 3.18 2dgpA4 ARG 105 HD3 0.02 0.02 -0.06 -0.04 3.22 3.16 2dgpA4 GLU 106 H -0.01 0.10 0.09 -0.55 8.60 8.24 2dgpA4 GLU 106 HA -0.02 0.11 0.36 -0.75 4.29 4.00 2dgpA4 GLU 106 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.08 2dgpA4 GLU 106 HB3 -0.01 0.10 0.03 -0.04 1.99 2.07 2dgpA4 GLU 106 HG2 -0.00 0.08 0.06 -0.04 2.34 2.44 2dgpA4 GLU 106 HG3 -0.00 -0.11 0.13 -0.04 2.34 2.32 2dgpA4 SER 107 H -0.04 -0.00 -0.36 -0.55 8.46 7.51 2dgpA4 SER 107 HA -0.07 0.12 0.32 -0.75 4.49 4.11 2dgpA4 SER 107 HB2 -0.10 -0.08 -0.02 -0.04 3.95 3.71 2dgpA4 SER 107 HB3 -0.22 0.07 -0.08 -0.04 3.93 3.66 2dgpA4 ALA 108 H -0.18 0.24 -0.34 -0.55 8.40 7.58 2dgpA4 ALA 108 HA -0.71 -0.02 0.27 -0.75 4.34 3.14 2dgpA4 ALA 108 HB3 0.08 0.03 0.11 -0.04 1.41 1.59 2dgpA4 LEU 109 H -0.06 0.38 -0.31 -0.55 8.37 7.83 2dgpA4 LEU 109 HA -0.02 -0.00 0.37 -0.75 4.35 3.94 2dgpA4 LEU 109 HB2 -0.03 0.11 0.19 -0.04 1.64 1.87 2dgpA4 LEU 109 HB3 -0.02 -0.02 0.05 -0.04 1.64 1.61 2dgpA4 LEU 109 HG -0.02 0.20 0.08 -0.04 1.64 1.85 2dgpA4 LEU 109 HD13 -0.01 -0.03 0.00 -0.04 0.93 0.85 2dgpA4 LEU 109 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2dgpA4 LYS 110 H -0.05 0.40 -0.02 -0.55 8.42 8.20 2dgpA4 LYS 110 HA -0.01 0.00 0.35 -0.75 4.32 3.91 2dgpA4 LYS 110 HB2 -0.01 0.14 0.18 -0.04 1.87 2.14 2dgpA4 LYS 110 HB3 0.07 0.01 0.03 -0.04 1.79 1.86 2dgpA4 LYS 110 HG2 0.01 -0.04 0.07 -0.04 1.46 1.45 2dgpA4 LYS 110 HG3 -0.01 0.06 0.06 -0.04 1.46 1.53 2dgpA4 LYS 110 HD2 0.03 0.02 0.03 -0.04 1.69 1.72 2dgpA4 LYS 110 HD3 0.07 0.03 0.02 -0.04 1.68 1.76 2dgpA4 LYS 110 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 2dgpA4 LYS 110 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 2dgpA4 ALA 111 H -0.11 0.39 -0.16 -0.55 8.40 7.97 2dgpA4 ALA 111 HA -0.55 0.04 0.36 -0.75 4.34 3.43 2dgpA4 ALA 111 HB3 -0.01 0.00 -0.02 -0.04 1.41 1.35 2dgpA4 GLN 112 H -0.04 0.50 -0.30 -0.55 8.47 8.08 2dgpA4 GLN 112 HA 0.06 -0.06 0.40 -0.75 4.36 4.01 2dgpA4 GLN 112 HB2 0.01 0.13 0.08 -0.04 2.15 2.33 2dgpA4 GLN 112 HB3 -0.01 -0.00 0.24 -0.04 2.02 2.20 2dgpA4 GLN 112 HG2 -0.02 0.12 -0.09 -0.04 2.40 2.37 2dgpA4 GLN 112 HG3 0.04 -0.12 -0.15 -0.04 2.39 2.11 2dgpA4 GLN 112 HE21 0.01 -0.01 -0.13 -0.04 6.97 6.80 2dgpA4 GLN 112 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 2dgpA4 SER 113 H -0.02 0.66 0.12 -0.55 8.46 8.67 2dgpA4 SER 113 HA 0.06 0.08 0.56 -0.75 4.49 4.44 2dgpA4 SER 113 HB2 0.00 -0.07 0.09 -0.04 3.95 3.93 2dgpA4 SER 113 HB3 -0.00 0.04 0.02 -0.04 3.93 3.95 2dgpA4 ALA 114 H -0.08 0.48 -0.21 -0.55 8.40 8.05 2dgpA4 ALA 114 HA -0.04 0.04 0.45 -0.75 4.34 4.03 2dgpA4 ALA 114 HB3 -0.24 -0.06 0.06 -0.04 1.41 1.12 2dgpA4 LEU 115 H -0.07 0.26 -0.45 -0.55 8.37 7.56 2dgpA4 LEU 115 HA -0.08 0.06 0.87 -0.75 4.35 4.45 2dgpA4 LEU 115 HB2 0.00 0.23 0.19 -0.04 1.64 2.02 2dgpA4 LEU 115 HB3 -0.00 -0.11 -0.03 -0.04 1.64 1.46 2dgpA4 LEU 115 HG -0.39 -0.01 -0.13 -0.04 1.64 1.06 2dgpA4 LEU 115 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 2dgpA4 LEU 115 HD23 -0.14 -0.03 -0.02 -0.04 0.89 0.66 2dgpA4 HIS 116 H 0.10 0.60 0.19 -0.55 8.41 8.76 2dgpA4 HIS 116 HA 0.01 -0.02 0.57 -0.75 4.63 4.44 2dgpA4 HIS 116 HB2 0.02 0.19 0.32 -0.04 3.26 3.75 2dgpA4 HIS 116 HB3 0.00 -0.02 0.22 -0.04 3.20 3.36 2dgpA4 HIS 116 HD2 0.01 0.00 -0.06 -0.04 6.97 6.88 2dgpA4 HIS 116 HE1 0.04 -0.06 -0.00 -0.04 7.75 7.69 2dgpA4 GLU 117 H -0.31 0.28 0.32 -0.55 8.60 8.34 2dgpA4 GLU 117 HA -0.15 -0.04 0.34 -0.75 4.29 3.68 2dgpA4 GLU 117 HB2 -0.19 0.09 -0.23 -0.04 2.09 1.72 2dgpA4 GLU 117 HB3 -0.11 -0.02 0.23 -0.04 1.99 2.05 2dgpA4 GLU 117 HG2 -0.24 0.00 0.05 -0.04 2.34 2.11 2dgpA4 GLU 117 HG3 -0.69 -0.06 -0.03 -0.04 2.34 1.52 2dgpA4 GLN 118 H -0.05 0.42 -0.33 -0.55 8.47 7.96 2dgpA4 GLN 118 HA -0.02 0.11 0.92 -0.75 4.36 4.62 2dgpA4 GLN 118 HB2 -0.01 0.18 -0.51 -0.04 2.15 1.78 2dgpA4 GLN 118 HB3 -0.03 0.00 -0.01 -0.04 2.02 1.95 2dgpA4 GLN 118 HG2 0.00 -0.09 0.08 -0.04 2.40 2.34 2dgpA4 GLN 118 HG3 0.00 -0.01 0.01 -0.04 2.39 2.35 2dgpA4 GLN 118 HE21 0.03 -0.04 0.05 -0.04 6.97 6.97 2dgpA4 GLN 118 HE22 0.05 -0.13 0.01 -0.04 7.69 7.59 2dgpA4 LYS 119 H -0.03 0.39 0.29 -0.55 8.42 8.51 2dgpA4 LYS 119 HA -0.01 0.19 0.90 -0.75 4.32 4.64 2dgpA4 LYS 119 HB2 -0.03 0.08 0.11 -0.04 1.87 1.99 2dgpA4 LYS 119 HB3 -0.03 -0.06 0.05 -0.04 1.79 1.71 2dgpA4 LYS 119 HG2 -0.02 -0.09 -0.01 -0.04 1.46 1.30 2dgpA4 LYS 119 HG3 -0.00 0.05 0.03 -0.04 1.46 1.51 2dgpA4 LYS 119 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 2dgpA4 LYS 119 HD3 -0.04 -0.04 -0.06 -0.04 1.68 1.49 2dgpA4 LYS 119 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 2dgpA4 LYS 119 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2dgpA4 THR 120 H -0.01 0.19 0.05 -0.55 8.28 7.96 2dgpA4 THR 120 HA -0.02 0.08 0.94 -0.75 4.39 4.64 2dgpA4 THR 120 HB -0.01 -0.06 0.13 -0.04 4.32 4.34 2dgpA4 THR 120 HG23 -0.01 0.03 -0.27 -0.04 1.22 0.93 2dgpA4 LEU 121 H -0.02 0.12 -0.02 -0.55 8.37 7.91 2dgpA4 LEU 121 HA -0.02 0.00 0.31 -0.75 4.35 3.90 2dgpA4 LEU 121 HB2 -0.01 0.08 0.02 -0.04 1.64 1.69 2dgpA4 LEU 121 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.61 2dgpA4 LEU 121 HG -0.02 -0.04 0.04 -0.04 1.64 1.57 2dgpA4 LEU 121 HD13 -0.00 0.04 0.04 -0.04 0.93 0.97 2dgpA4 LEU 121 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 2dgpA4 PRO 122 HA -0.01 0.05 0.51 -0.51 4.44 4.48 2dgpA4 PRO 122 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 2dgpA4 PRO 122 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2dgpA4 PRO 122 HG2 -0.01 0.02 0.13 -0.04 2.03 2.13 2dgpA4 PRO 122 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 2dgpA4 PRO 122 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 2dgpA4 PRO 122 HD3 -0.01 0.13 0.17 -0.04 3.65 3.90 2dgpA4 GLY 123 H -0.01 0.15 0.21 -0.55 8.43 8.24 2dgpA4 GLY 123 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.75 2dgpA4 GLY 123 HA3 -0.01 0.15 0.76 -0.51 4.01 4.40 2dgpA4 MET 124 H -0.01 0.22 -0.00 -0.55 8.47 8.13 2dgpA4 MET 124 HA -0.00 0.03 0.81 -0.75 4.52 4.60 2dgpA4 MET 124 HB2 -0.01 0.15 -0.01 -0.04 2.15 2.24 2dgpA4 MET 124 HB3 -0.00 0.02 0.02 -0.04 2.03 2.03 2dgpA4 MET 124 HG2 -0.01 -0.09 -0.95 -0.04 2.63 1.55 2dgpA4 MET 124 HG3 -0.00 0.04 -0.20 -0.04 2.56 2.35 2dgpA4 MET 124 HE3 0.00 0.04 -0.20 -0.04 2.10 1.90 2dgpA4 ASN 125 H -0.00 0.12 0.08 -0.55 8.53 8.18 2dgpA4 ASN 125 HA -0.01 0.04 0.36 -0.75 4.76 4.40 2dgpA4 ASN 125 HB2 -0.00 -0.02 0.12 -0.04 2.88 2.94 2dgpA4 ASN 125 HB3 -0.00 -0.02 0.07 -0.04 2.79 2.80 2dgpA4 ASN 125 HD21 -0.00 -0.01 0.06 -0.04 7.03 7.03 2dgpA4 ASN 125 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.71 2dgpA4 ARG 126 H -0.00 -0.04 -0.24 -0.55 8.46 7.63 2dgpA4 ARG 126 HA -0.01 0.17 0.81 -0.75 4.34 4.55 2dgpA4 ARG 126 HB2 -0.00 -0.09 0.07 -0.04 1.90 1.84 2dgpA4 ARG 126 HB3 -0.01 0.10 0.03 -0.04 1.80 1.88 2dgpA4 ARG 126 HG2 -0.00 -0.07 -0.14 -0.04 1.67 1.41 2dgpA4 ARG 126 HG3 -0.00 -0.05 -0.01 -0.04 1.67 1.57 2dgpA4 ARG 126 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 2dgpA4 ARG 126 HD3 -0.01 0.10 0.06 -0.04 3.22 3.33 2dgpA4 PRO 127 HA -0.02 0.06 0.51 -0.51 4.44 4.48 2dgpA4 PRO 127 HB2 -0.06 0.01 0.13 -0.04 2.28 2.32 2dgpA4 PRO 127 HB3 -0.04 0.05 -0.05 -0.04 2.02 1.94 2dgpA4 PRO 127 HG2 -0.07 -0.04 -0.04 -0.04 2.03 1.84 2dgpA4 PRO 127 HG3 -0.05 0.06 0.03 -0.04 2.03 2.03 2dgpA4 PRO 127 HD2 -0.03 0.01 0.18 -0.04 3.68 3.80 2dgpA4 PRO 127 HD3 -0.02 0.18 0.18 -0.04 3.65 3.95 2dgpA4 ILE 128 H -0.03 0.64 0.38 -0.55 8.25 8.68 2dgpA4 ILE 128 HA -0.01 0.25 0.91 -0.75 4.18 4.57 2dgpA4 ILE 128 HB -0.01 -0.08 0.07 -0.04 1.89 1.83 2dgpA4 ILE 128 HG12 0.03 -0.03 -0.26 -0.04 1.49 1.19 2dgpA4 ILE 128 HG13 -0.00 0.27 0.12 -0.04 1.21 1.55 2dgpA4 ILE 128 HG23 -0.01 -0.00 0.06 -0.04 0.93 0.93 2dgpA4 ILE 128 HD13 0.02 -0.04 -0.06 -0.04 0.88 0.77 2dgpA4 GLN 129 H 0.01 0.31 0.16 -0.55 8.47 8.41 2dgpA4 GLN 129 HA 0.08 0.07 0.84 -0.75 4.36 4.60 2dgpA4 GLN 129 HB2 0.09 -0.04 0.07 -0.04 2.15 2.23 2dgpA4 GLN 129 HB3 0.20 0.01 -0.06 -0.04 2.02 2.13 2dgpA4 GLN 129 HG2 0.13 0.01 -0.02 -0.04 2.40 2.48 2dgpA4 GLN 129 HG3 -0.02 0.04 -0.17 -0.04 2.39 2.20 2dgpA4 GLN 129 HE21 0.05 0.02 -0.04 -0.04 6.97 6.95 2dgpA4 GLN 129 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 2dgpA4 VAL 130 H 0.63 0.20 0.21 -0.55 8.24 8.73 2dgpA4 VAL 130 HA 0.11 0.29 0.94 -0.75 4.13 4.72 2dgpA4 VAL 130 HB 0.15 0.08 0.17 -0.04 2.12 2.48 2dgpA4 VAL 130 HG13 0.11 -0.01 -0.17 -0.04 0.97 0.86 2dgpA4 VAL 130 HG23 0.13 -0.02 -0.39 -0.04 0.95 0.64 2dgpA4 LYS 131 H 0.17 0.60 0.28 -0.55 8.42 8.93 2dgpA4 LYS 131 HA -0.00 0.15 0.61 -0.75 4.32 4.32 2dgpA4 LYS 131 HB2 0.10 -0.04 -0.13 -0.04 1.87 1.76 2dgpA4 LYS 131 HB3 -0.01 0.05 0.02 -0.04 1.79 1.81 2dgpA4 LYS 131 HG2 -0.25 0.26 -0.10 -0.04 1.46 1.33 2dgpA4 LYS 131 HG3 0.10 -0.18 -0.67 -0.04 1.46 0.68 2dgpA4 LYS 131 HD2 -0.02 0.02 -0.08 -0.04 1.69 1.57 2dgpA4 LYS 131 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.56 2dgpA4 LYS 131 HE2 0.08 -0.00 -0.08 -0.04 2.99 2.95 2dgpA4 LYS 131 HE3 0.18 -0.05 -0.15 -0.04 2.99 2.93 2dgpA4 PRO 132 HA 0.09 0.00 0.42 -0.51 4.44 4.43 2dgpA4 PRO 132 HB2 0.02 0.20 -0.03 -0.04 2.28 2.43 2dgpA4 PRO 132 HB3 0.03 -0.02 0.03 -0.04 2.02 2.02 2dgpA4 PRO 132 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 2dgpA4 PRO 132 HG3 0.00 0.03 0.03 -0.04 2.03 2.06 2dgpA4 PRO 132 HD2 -0.01 0.14 0.15 -0.04 3.68 3.92 2dgpA4 PRO 132 HD3 0.01 0.14 0.12 -0.04 3.65 3.87 2dgpA4 ALA 133 H 0.17 0.27 0.45 -0.55 8.40 8.75 2dgpA4 ALA 133 HA 0.06 0.01 0.35 -0.75 4.34 4.00 2dgpA4 ALA 133 HB3 0.21 0.00 0.15 -0.04 1.41 1.73 2dgpA4 ASP 134 H 0.02 0.06 -0.34 -0.55 8.40 7.60 2dgpA4 ASP 134 HA -0.01 0.20 0.89 -0.75 4.63 4.95 2dgpA4 ASP 134 HB2 -0.02 0.00 0.05 -0.04 2.71 2.71 2dgpA4 ASP 134 HB3 -0.02 0.01 -0.13 -0.04 2.70 2.52 2dgpA4 SER 135 H -0.01 0.29 0.20 -0.55 8.46 8.39 2dgpA4 SER 135 HA -0.01 0.03 0.40 -0.75 4.49 4.15 2dgpA4 SER 135 HB2 0.00 0.17 -0.24 -0.04 3.95 3.84 2dgpA4 SER 135 HB3 -0.00 0.04 -0.16 -0.04 3.93 3.77 2dgpA4 GLU 136 H -0.01 0.15 0.15 -0.55 8.60 8.35 2dgpA4 GLU 136 HA -0.01 0.12 0.90 -0.75 4.29 4.55 2dgpA4 GLU 136 HB2 -0.01 0.06 0.04 -0.04 2.09 2.14 2dgpA4 GLU 136 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95 2dgpA4 GLU 136 HG2 -0.00 -0.06 0.11 -0.04 2.34 2.34 2dgpA4 GLU 136 HG3 -0.00 0.08 -0.19 -0.04 2.34 2.19 2dgpA4 SER 137 H -0.01 0.03 0.18 -0.55 8.46 8.11 2dgpA4 SER 137 HA -0.00 0.23 0.91 -0.75 4.49 4.87 2dgpA4 SER 137 HB2 -0.01 0.04 -0.12 -0.04 3.95 3.82 2dgpA4 SER 137 HB3 -0.01 -0.07 0.09 -0.04 3.93 3.90 2dgpA4 ARG 138 H -0.01 -0.01 0.18 -0.55 8.46 8.07 2dgpA4 ARG 138 HA -0.00 0.06 0.43 -0.75 4.34 4.08 2dgpA4 ARG 138 HB2 -0.00 0.02 0.14 -0.04 1.90 2.01 2dgpA4 ARG 138 HB3 -0.00 -0.02 0.09 -0.04 1.80 1.83 2dgpA4 ARG 138 HG2 -0.00 0.00 -0.06 -0.04 1.67 1.56 2dgpA4 ARG 138 HG3 -0.00 0.03 -0.16 -0.04 1.67 1.49 2dgpA4 ARG 138 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.21 2dgpA4 ARG 138 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 2dgpA4 GLY 139 H -0.00 0.18 0.21 -0.55 8.43 8.26 2dgpA4 GLY 139 HA2 -0.00 0.15 0.85 -0.51 4.01 4.50 2dgpA4 GLY 139 HA3 -0.00 0.08 0.27 -0.51 4.01 3.86 2dgpA4 GLY 140 H -0.00 0.21 0.03 -0.55 8.43 8.12 2dgpA4 GLY 140 HA2 -0.00 0.10 0.61 -0.51 4.01 4.20 2dgpA4 GLY 140 HA3 -0.00 0.05 0.35 -0.51 4.01 3.90 2dgpA4 SER 141 H -0.00 0.41 -0.13 -0.55 8.46 8.20 2dgpA4 SER 141 HA -0.00 0.04 0.34 -0.75 4.49 4.11 2dgpA4 SER 141 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.98 2dgpA4 SER 141 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 2dgpA4 GLY 142 H -0.00 -0.03 -0.14 -0.55 8.43 7.72 2dgpA4 GLY 142 HA2 -0.00 -0.01 0.28 -0.51 4.01 3.77 2dgpA4 GLY 142 HA3 -0.00 0.26 0.83 -0.51 4.01 4.59 2dgpA4 PRO 143 HA -0.00 0.02 0.45 -0.51 4.44 4.40 2dgpA4 PRO 143 HB2 -0.00 0.09 -0.08 -0.04 2.28 2.24 2dgpA4 PRO 143 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 2dgpA4 PRO 143 HG2 -0.00 0.05 0.04 -0.04 2.03 2.08 2dgpA4 PRO 143 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 2dgpA4 PRO 143 HD2 -0.00 0.14 0.19 -0.04 3.68 3.96 2dgpA4 PRO 143 HD3 -0.00 0.08 0.14 -0.04 3.65 3.83 2dgpA4 SER 144 H -0.00 0.08 0.16 -0.55 8.46 8.15 2dgpA4 SER 144 HA -0.00 0.12 0.54 -0.75 4.49 4.40 2dgpA4 SER 144 HB2 -0.00 0.02 -0.02 -0.04 3.95 3.91 2dgpA4 SER 144 HB3 -0.00 0.04 0.09 -0.04 3.93 4.02 2dgpA4 SER 145 H -0.00 0.25 0.17 -0.55 8.46 8.33 2dgpA4 SER 145 HA -0.00 0.11 0.91 -0.75 4.49 4.75 2dgpA4 SER 145 HB2 -0.00 0.07 -0.14 -0.04 3.95 3.83 2dgpA4 SER 145 HB3 -0.00 0.02 0.08 -0.04 3.93 3.98 2dgpA4 GLY 146 H -0.00 0.14 0.02 -0.55 8.43 8.04 2dgpA4 GLY 146 HA2 -0.00 0.15 0.33 -0.51 4.01 3.99 2dgpA4 GLY 146 HA3 -0.00 0.08 0.14 -0.51 4.01 3.72