============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 2 0.900 -3.269 -11.399 -12.599 -99.200 -91.000 PHE 7 1.000 -13.465 -3.694 -2.329 -99.200 -91.000 TRP 28 1.040 4.860 1.917 5.598 -99.200 -91.000 TRP6 28 1.020 2.915 0.751 4.991 -99.200 -91.000 PHE 39 1.000 7.479 -14.437 -0.576 -99.200 -91.000 PHE 47 1.000 -1.459 -6.498 -9.605 -99.200 -91.000 PHE 49 1.000 7.441 1.834 -7.818 -99.200 -91.000 PHE 69 1.000 2.655 -12.628 -5.802 -99.200 -91.000 PHE 78 1.000 0.408 -3.231 1.411 -99.200 -91.000 TRP 83 1.040 -7.057 4.106 0.764 -99.200 -91.000 TRP6 83 1.020 -6.332 4.088 -1.469 -99.200 -91.000 PHE 100 1.000 7.557 7.188 5.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mp1A6 SER 24 HA 0.06 -0.06 0.19 -0.75 4.49 3.93 1mp1A6 SER 24 HB3 0.04 0.12 0.03 -0.04 3.93 4.08 1mp1A6 SER 24 HB2 0.06 -0.01 -0.10 -0.04 3.95 3.85 1mp1A6 HIS 25 H 0.17 0.19 0.02 -0.55 8.41 8.25 1mp1A6 HIS 25 HA 0.07 -0.02 0.40 -0.75 4.63 4.32 1mp1A6 HIS 25 HB3 0.07 0.02 0.15 -0.04 3.20 3.39 1mp1A6 HIS 25 HD2 0.31 -0.01 -0.02 -0.04 6.97 7.21 1mp1A6 HIS 25 HE1 0.07 -0.02 0.01 -0.04 7.75 7.77 1mp1A6 HIS 25 HB2 0.14 0.02 -0.47 -0.04 3.26 2.91 1mp1A6 MET 26 H 0.08 0.78 0.02 -0.55 8.47 8.81 1mp1A6 MET 26 HA 0.02 0.20 0.85 -0.75 4.52 4.83 1mp1A6 MET 26 HB3 0.00 -0.09 0.01 -0.04 2.03 1.91 1mp1A6 MET 26 HG3 0.01 0.04 0.00 -0.04 2.56 2.58 1mp1A6 MET 26 HE3 0.09 0.02 0.07 -0.04 2.10 2.24 1mp1A6 MET 26 HB2 -0.01 0.02 -0.10 -0.04 2.15 2.01 1mp1A6 MET 26 HG2 0.03 -0.02 -0.09 -0.04 2.63 2.50 1mp1A6 GLN 27 H 0.01 0.24 0.03 -0.55 8.47 8.21 1mp1A6 GLN 27 HA 0.04 0.03 0.48 -0.75 4.36 4.15 1mp1A6 GLN 27 HB3 0.03 0.15 -0.01 -0.04 2.02 2.15 1mp1A6 GLN 27 HG3 0.01 -0.01 -0.07 -0.04 2.39 2.28 1mp1A6 GLN 27 HE21 0.02 0.00 -0.11 -0.04 6.97 6.84 1mp1A6 GLN 27 HE22 0.01 -0.02 -0.09 -0.04 7.69 7.55 1mp1A6 GLN 27 HB2 0.02 -0.02 -0.04 -0.04 2.15 2.07 1mp1A6 GLN 27 HG2 0.01 -0.06 -0.06 -0.04 2.40 2.25 1mp1A6 LEU 28 H 0.06 0.30 0.15 -0.55 8.37 8.33 1mp1A6 LEU 28 HA -0.04 0.10 0.42 -0.75 4.35 4.09 1mp1A6 LEU 28 HB3 -0.01 0.19 0.12 -0.04 1.64 1.89 1mp1A6 LEU 28 HG 0.01 0.02 -0.10 -0.04 1.64 1.52 1mp1A6 LEU 28 HD13 0.01 0.06 -0.35 -0.04 0.93 0.62 1mp1A6 LEU 28 HD23 0.07 0.06 -0.32 -0.04 0.89 0.65 1mp1A6 LEU 28 HB2 -0.03 -0.10 0.19 -0.04 1.64 1.66 1mp1A6 LYS 29 H -0.11 0.14 0.15 -0.55 8.42 8.04 1mp1A6 LYS 29 HA -0.72 0.14 0.76 -0.75 4.32 3.75 1mp1A6 LYS 29 HB3 -0.15 -0.02 0.10 -0.04 1.79 1.68 1mp1A6 LYS 29 HG3 -0.42 -0.04 0.13 -0.04 1.46 1.09 1mp1A6 LYS 29 HD3 -0.10 0.01 -0.02 -0.04 1.68 1.52 1mp1A6 LYS 29 HE3 -0.17 -0.01 0.01 -0.04 2.99 2.78 1mp1A6 LYS 29 HB2 -0.24 0.02 0.06 -0.04 1.87 1.67 1mp1A6 LYS 29 HG2 -0.21 0.13 -0.14 -0.04 1.46 1.19 1mp1A6 LYS 29 HD2 -0.11 -0.03 -0.00 -0.04 1.69 1.50 1mp1A6 LYS 29 HE2 -0.13 0.02 0.01 -0.04 2.99 2.85 1mp1A6 PHE 30 H -1.12 0.18 0.18 -0.55 8.34 7.03 1mp1A6 PHE 30 HA -0.04 0.19 0.86 -0.75 4.62 4.87 1mp1A6 PHE 30 HB3 -0.09 0.00 -0.01 -0.04 3.06 2.93 1mp1A6 PHE 30 HD2 -0.07 0.13 -0.14 -0.04 7.28 7.16 1mp1A6 PHE 30 HE2 -0.05 0.05 0.02 -0.04 7.38 7.36 1mp1A6 PHE 30 HZ -0.04 0.02 0.02 -0.04 7.32 7.28 1mp1A6 PHE 30 HB2 -0.11 -0.02 0.05 -0.04 3.15 3.03 1mp1A6 ALA 31 H 0.11 0.05 0.10 -0.55 8.40 8.12 1mp1A6 ALA 31 HA 0.04 0.20 0.50 -0.75 4.34 4.33 1mp1A6 ALA 31 HB3 0.04 -0.04 0.16 -0.04 1.41 1.52 1mp1A6 GLU 32 H 0.04 0.08 0.21 -0.55 8.60 8.39 1mp1A6 GLU 32 HA 0.07 0.31 0.95 -0.75 4.29 4.86 1mp1A6 GLU 32 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 1mp1A6 GLU 32 HG3 0.04 -0.06 0.01 -0.04 2.34 2.29 1mp1A6 GLU 32 HB2 0.04 0.07 0.06 -0.04 2.09 2.23 1mp1A6 GLU 32 HG2 0.03 0.00 0.08 -0.04 2.34 2.41 1mp1A6 CYS 33 H 0.05 0.02 0.15 -0.55 8.50 8.17 1mp1A6 CYS 33 HA 0.09 0.20 0.38 -0.75 4.58 4.50 1mp1A6 CYS 33 HB3 0.08 -0.04 0.07 -0.04 2.97 3.04 1mp1A6 CYS 33 HB2 0.07 0.06 0.12 -0.04 2.97 3.17 1mp1A6 LEU 34 H -0.02 -0.01 -0.73 -0.55 8.37 7.06 1mp1A6 LEU 34 HA -0.81 0.13 0.35 -0.75 4.35 3.26 1mp1A6 LEU 34 HB3 -0.82 -0.07 0.00 -0.04 1.64 0.71 1mp1A6 LEU 34 HG -0.08 -0.13 -0.16 -0.04 1.64 1.23 1mp1A6 LEU 34 HD13 -0.18 -0.03 -0.05 -0.04 0.93 0.63 1mp1A6 LEU 34 HD23 -0.17 -0.00 -0.26 -0.04 0.89 0.42 1mp1A6 LEU 34 HB2 -0.27 0.14 -0.20 -0.04 1.64 1.27 1mp1A6 GLU 35 H 0.07 0.48 -0.75 -0.55 8.60 7.85 1mp1A6 GLU 35 HA 0.09 0.10 0.74 -0.75 4.29 4.46 1mp1A6 GLU 35 HB3 0.06 -0.02 0.17 -0.04 1.99 2.16 1mp1A6 GLU 35 HG3 0.06 0.09 0.11 -0.04 2.34 2.56 1mp1A6 GLU 35 HB2 0.07 0.11 0.12 -0.04 2.09 2.35 1mp1A6 GLU 35 HG2 0.01 -0.15 -0.22 -0.04 2.34 1.95 1mp1A6 LYS 36 H 0.52 0.17 -0.57 -0.55 8.42 7.99 1mp1A6 LYS 36 HA 0.10 0.15 0.77 -0.75 4.32 4.58 1mp1A6 LYS 36 HB3 0.01 0.03 0.11 -0.04 1.79 1.91 1mp1A6 LYS 36 HG3 0.12 -0.05 0.06 -0.04 1.46 1.55 1mp1A6 LYS 36 HD3 0.03 0.01 0.02 -0.04 1.68 1.69 1mp1A6 LYS 36 HE3 0.05 -0.05 0.02 -0.04 2.99 2.96 1mp1A6 LYS 36 HB2 0.25 0.10 0.09 -0.04 1.87 2.27 1mp1A6 LYS 36 HG2 0.10 -0.02 -0.14 -0.04 1.46 1.35 1mp1A6 LYS 36 HD2 0.00 0.04 0.05 -0.04 1.69 1.73 1mp1A6 LYS 36 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 1mp1A6 LYS 37 H 0.56 -0.01 -0.20 -0.55 8.42 8.21 1mp1A6 LYS 37 HA 0.40 -0.04 0.33 -0.75 4.32 4.26 1mp1A6 LYS 37 HB3 0.03 0.03 0.15 -0.04 1.79 1.96 1mp1A6 LYS 37 HG3 0.20 -0.06 0.00 -0.04 1.46 1.56 1mp1A6 LYS 37 HD3 0.06 0.08 -0.30 -0.04 1.68 1.48 1mp1A6 LYS 37 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.96 1mp1A6 LYS 37 HB2 0.04 0.17 -0.27 -0.04 1.87 1.77 1mp1A6 LYS 37 HG2 0.09 -0.00 0.00 -0.04 1.46 1.51 1mp1A6 LYS 37 HD2 0.10 0.04 -0.22 -0.04 1.69 1.57 1mp1A6 LYS 37 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 1mp1A6 VAL 38 H -0.12 0.18 0.20 -0.55 8.24 7.96 1mp1A6 VAL 38 HA -0.34 0.24 0.58 -0.75 4.13 3.85 1mp1A6 VAL 38 HB -0.48 -0.12 0.07 -0.04 2.12 1.54 1mp1A6 VAL 38 HG13 -1.61 0.04 -0.25 -0.04 0.97 -0.89 1mp1A6 VAL 38 HG23 -0.44 -0.01 -0.12 -0.04 0.95 0.35 1mp1A6 ASP 39 H -0.21 0.14 -0.02 -0.55 8.40 7.75 1mp1A6 ASP 39 HA -0.07 0.37 0.71 -0.75 4.63 4.89 1mp1A6 ASP 39 HB3 -0.08 -0.08 0.19 -0.04 2.70 2.69 1mp1A6 ASP 39 HB2 -0.09 0.06 -0.30 -0.04 2.71 2.34 1mp1A6 MET 40 H -0.05 0.37 0.18 -0.55 8.47 8.42 1mp1A6 MET 40 HA -0.06 0.10 0.51 -0.75 4.52 4.31 1mp1A6 MET 40 HB3 -0.00 -0.00 0.17 -0.04 2.03 2.16 1mp1A6 MET 40 HG3 0.02 0.23 0.03 -0.04 2.56 2.80 1mp1A6 MET 40 HE3 -0.13 -0.05 -0.20 -0.04 2.10 1.68 1mp1A6 MET 40 HB2 -0.00 0.11 0.24 -0.04 2.15 2.46 1mp1A6 MET 40 HG2 -0.04 -0.19 0.02 -0.04 2.63 2.37 1mp1A6 SER 41 H -0.03 0.05 -0.20 -0.55 8.46 7.74 1mp1A6 SER 41 HA -0.01 0.12 0.41 -0.75 4.49 4.25 1mp1A6 SER 41 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.87 1mp1A6 SER 41 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.93 1mp1A6 LYS 42 H -0.05 0.23 -0.59 -0.55 8.42 7.46 1mp1A6 LYS 42 HA -0.03 0.19 0.91 -0.75 4.32 4.63 1mp1A6 LYS 42 HB3 -0.05 0.07 0.09 -0.04 1.79 1.86 1mp1A6 LYS 42 HG3 -0.05 0.00 -0.03 -0.04 1.46 1.34 1mp1A6 LYS 42 HD3 -0.03 0.24 -0.47 -0.04 1.68 1.38 1mp1A6 LYS 42 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.87 1mp1A6 LYS 42 HB2 -0.07 0.01 0.08 -0.04 1.87 1.85 1mp1A6 LYS 42 HG2 -0.05 -0.20 -0.18 -0.04 1.46 0.99 1mp1A6 LYS 42 HD2 -0.03 0.04 -0.04 -0.04 1.69 1.62 1mp1A6 LYS 42 HE2 -0.02 -0.08 -0.10 -0.04 2.99 2.75 1mp1A6 VAL 43 H -0.07 0.39 0.25 -0.55 8.24 8.25 1mp1A6 VAL 43 HA -0.06 0.11 0.83 -0.75 4.13 4.25 1mp1A6 VAL 43 HB -0.12 -0.08 -0.37 -0.04 2.12 1.52 1mp1A6 VAL 43 HG13 -0.14 -0.02 -0.05 -0.04 0.97 0.71 1mp1A6 VAL 43 HG23 -0.13 -0.02 -0.22 -0.04 0.95 0.55 1mp1A6 ASN 44 H -0.04 0.72 0.41 -0.55 8.53 9.07 1mp1A6 ASN 44 HA -0.01 0.18 0.76 -0.75 4.76 4.94 1mp1A6 ASN 44 HB3 0.02 -0.37 0.03 -0.04 2.79 2.43 1mp1A6 ASN 44 HD21 0.02 -0.11 0.02 -0.04 7.03 6.91 1mp1A6 ASN 44 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 1mp1A6 ASN 44 HB2 0.01 0.29 0.20 -0.04 2.88 3.33 1mp1A6 LEU 45 H 0.00 0.25 0.27 -0.55 8.37 8.34 1mp1A6 LEU 45 HA -0.03 0.17 0.73 -0.75 4.35 4.46 1mp1A6 LEU 45 HB3 0.00 0.17 0.15 -0.04 1.64 1.93 1mp1A6 LEU 45 HG 0.07 0.23 -0.10 -0.04 1.64 1.81 1mp1A6 LEU 45 HD13 0.07 -0.02 -0.00 -0.04 0.93 0.94 1mp1A6 LEU 45 HD23 -0.11 -0.04 -0.29 -0.04 0.89 0.40 1mp1A6 LEU 45 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 1mp1A6 GLU 46 H 0.02 0.16 0.10 -0.55 8.60 8.32 1mp1A6 GLU 46 HA -0.02 0.09 0.44 -0.75 4.29 4.04 1mp1A6 GLU 46 HB3 0.02 0.07 -0.04 -0.04 1.99 2.00 1mp1A6 GLU 46 HG3 0.07 0.07 0.04 -0.04 2.34 2.48 1mp1A6 GLU 46 HB2 0.03 0.03 0.15 -0.04 2.09 2.27 1mp1A6 GLU 46 HG2 0.11 0.01 0.06 -0.04 2.34 2.48 1mp1A6 VAL 47 H 0.03 0.17 -0.39 -0.55 8.24 7.50 1mp1A6 VAL 47 HA -0.02 0.11 0.41 -0.75 4.13 3.89 1mp1A6 VAL 47 HB 0.24 -0.00 0.12 -0.04 2.12 2.43 1mp1A6 VAL 47 HG13 0.04 0.02 -0.02 -0.04 0.97 0.96 1mp1A6 VAL 47 HG23 0.12 -0.02 -0.05 -0.04 0.95 0.95 1mp1A6 ILE 48 H 0.04 0.40 -0.91 -0.55 8.25 7.22 1mp1A6 ILE 48 HA 0.27 0.13 0.89 -0.75 4.18 4.72 1mp1A6 ILE 48 HB 0.01 0.04 0.03 -0.04 1.89 1.93 1mp1A6 ILE 48 HG13 -0.07 -0.01 0.08 -0.04 1.21 1.17 1mp1A6 ILE 48 HG23 -0.18 -0.02 0.05 -0.04 0.93 0.74 1mp1A6 ILE 48 HD13 -0.10 0.04 -0.15 -0.04 0.88 0.62 1mp1A6 ILE 48 HG12 0.02 -0.14 -0.10 -0.04 1.49 1.22 1mp1A6 LYS 49 H -0.02 0.36 -0.09 -0.55 8.42 8.12 1mp1A6 LYS 49 HA -0.19 -0.00 0.43 -0.75 4.32 3.80 1mp1A6 LYS 49 HB3 -0.09 0.01 0.04 -0.04 1.79 1.71 1mp1A6 LYS 49 HG3 -0.81 -0.06 0.03 -0.04 1.46 0.58 1mp1A6 LYS 49 HD3 -1.20 0.04 -0.09 -0.04 1.68 0.39 1mp1A6 LYS 49 HE3 -0.51 -0.09 0.04 -0.04 2.99 2.39 1mp1A6 LYS 49 HB2 -0.11 0.21 0.32 -0.04 1.87 2.25 1mp1A6 LYS 49 HG2 -0.55 0.03 0.02 -0.04 1.46 0.92 1mp1A6 LYS 49 HD2 -0.38 0.09 -0.08 -0.04 1.69 1.28 1mp1A6 LYS 49 HE2 -1.62 -0.01 -0.04 -0.04 2.99 1.29 1mp1A6 PRO 50 HA 0.03 0.08 0.48 -0.51 4.44 4.51 1mp1A6 PRO 50 HB3 -0.00 0.05 0.03 -0.04 2.02 2.06 1mp1A6 PRO 50 HG3 -0.04 0.08 0.01 -0.04 2.03 2.04 1mp1A6 PRO 50 HD3 -0.01 0.34 0.20 -0.04 3.65 4.14 1mp1A6 PRO 50 HB2 -0.00 0.07 -0.08 -0.04 2.28 2.23 1mp1A6 PRO 50 HG2 -0.06 0.13 -0.06 -0.04 2.03 2.00 1mp1A6 PRO 50 HD2 0.06 -0.04 -0.50 -0.04 3.68 3.16 1mp1A6 TRP 51 H 0.28 0.16 -0.51 -0.55 7.97 7.34 1mp1A6 TRP 51 HA 0.05 0.12 0.45 -0.75 4.62 4.49 1mp1A6 TRP 51 HB3 0.10 0.02 0.16 -0.04 3.23 3.47 1mp1A6 TRP 51 HD1 0.29 0.04 -0.01 -0.04 7.22 7.49 1mp1A6 TRP 51 HE1 0.00 0.02 -0.02 -0.04 10.20 10.16 1mp1A6 TRP 51 HE3 -0.08 0.07 -0.53 -0.04 7.59 7.01 1mp1A6 TRP 51 HZ2 -0.08 0.03 -0.08 -0.04 7.44 7.27 1mp1A6 TRP 51 HZ3 -0.77 -0.05 -0.08 -0.04 7.13 6.19 1mp1A6 TRP 51 HH2 -0.31 0.03 -0.13 -0.04 7.19 6.73 1mp1A6 TRP 51 HB2 0.25 0.11 0.10 -0.04 3.23 3.65 1mp1A6 ILE 52 H 0.34 1.01 -0.04 -0.55 8.25 9.01 1mp1A6 ILE 52 HA 0.45 0.04 0.52 -0.75 4.18 4.44 1mp1A6 ILE 52 HB 0.20 0.26 0.17 -0.04 1.89 2.48 1mp1A6 ILE 52 HG13 0.53 -0.03 -0.03 -0.04 1.21 1.64 1mp1A6 ILE 52 HG23 0.27 -0.04 -0.15 -0.04 0.93 0.97 1mp1A6 ILE 52 HD13 0.12 0.04 -0.07 -0.04 0.88 0.92 1mp1A6 ILE 52 HG12 0.49 -0.07 -0.03 -0.04 1.49 1.84 1mp1A6 THR 53 H 0.09 0.84 0.05 -0.55 8.28 8.71 1mp1A6 THR 53 HA 0.06 -0.08 0.37 -0.75 4.39 3.99 1mp1A6 THR 53 HB 0.03 0.02 0.13 -0.04 4.32 4.47 1mp1A6 THR 53 HG23 0.05 -0.03 -0.02 -0.04 1.22 1.18 1mp1A6 LYS 54 H 0.00 0.41 -0.53 -0.55 8.42 7.76 1mp1A6 LYS 54 HA -0.04 0.03 0.44 -0.75 4.32 3.99 1mp1A6 LYS 54 HB3 -0.13 0.07 0.15 -0.04 1.79 1.84 1mp1A6 LYS 54 HG3 -0.06 -0.02 -0.00 -0.04 1.46 1.33 1mp1A6 LYS 54 HD3 -0.19 -0.01 -0.10 -0.04 1.68 1.33 1mp1A6 LYS 54 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.87 1mp1A6 LYS 54 HB2 -0.04 0.03 0.13 -0.04 1.87 1.95 1mp1A6 LYS 54 HG2 -0.10 -0.07 -0.06 -0.04 1.46 1.18 1mp1A6 LYS 54 HD2 -0.09 0.03 -0.05 -0.04 1.69 1.53 1mp1A6 LYS 54 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 1mp1A6 ARG 55 H -0.16 0.43 -0.35 -0.55 8.46 7.83 1mp1A6 ARG 55 HA -0.27 0.05 0.37 -0.75 4.34 3.74 1mp1A6 ARG 55 HB3 0.17 -0.12 -0.02 -0.04 1.80 1.78 1mp1A6 ARG 55 HG3 -2.57 -0.07 -0.01 -0.04 1.67 -1.02 1mp1A6 ARG 55 HD3 -0.29 -0.05 0.05 -0.04 3.22 2.88 1mp1A6 ARG 55 HB2 -0.13 0.09 0.35 -0.04 1.90 2.17 1mp1A6 ARG 55 HG2 -1.58 0.10 0.09 -0.04 1.67 0.24 1mp1A6 ARG 55 HD2 -0.43 -0.03 -0.02 -0.04 3.22 2.70 1mp1A6 VAL 56 H 0.11 0.92 -0.03 -0.55 8.24 8.69 1mp1A6 VAL 56 HA -0.09 -0.01 0.40 -0.75 4.13 3.68 1mp1A6 VAL 56 HB -0.07 -0.11 0.01 -0.04 2.12 1.91 1mp1A6 VAL 56 HG13 -0.10 0.02 -0.05 -0.04 0.97 0.81 1mp1A6 VAL 56 HG23 0.03 0.02 0.07 -0.04 0.95 1.03 1mp1A6 THR 57 H -0.03 0.55 -0.28 -0.55 8.28 7.97 1mp1A6 THR 57 HA -0.13 0.26 0.36 -0.75 4.39 4.13 1mp1A6 THR 57 HB -0.04 0.10 0.10 -0.04 4.32 4.44 1mp1A6 THR 57 HG23 -0.00 -0.04 -0.44 -0.04 1.22 0.70 1mp1A6 GLU 58 H -0.09 0.60 -0.32 -0.55 8.60 8.24 1mp1A6 GLU 58 HA -0.09 0.06 0.42 -0.75 4.29 3.93 1mp1A6 GLU 58 HB3 -0.09 -0.06 -0.04 -0.04 1.99 1.77 1mp1A6 GLU 58 HG3 -0.09 0.07 -0.02 -0.04 2.34 2.25 1mp1A6 GLU 58 HB2 -0.12 0.09 0.15 -0.04 2.09 2.17 1mp1A6 GLU 58 HG2 -0.07 -0.04 -0.03 -0.04 2.34 2.16 1mp1A6 ILE 59 H -0.09 0.44 -0.25 -0.55 8.25 7.79 1mp1A6 ILE 59 HA -0.05 -0.02 0.38 -0.75 4.18 3.74 1mp1A6 ILE 59 HB -0.09 0.16 0.25 -0.04 1.89 2.16 1mp1A6 ILE 59 HG13 0.01 0.21 0.03 -0.04 1.21 1.42 1mp1A6 ILE 59 HG23 -0.05 -0.06 -0.08 -0.04 0.93 0.69 1mp1A6 ILE 59 HD13 0.06 -0.07 -0.28 -0.04 0.88 0.55 1mp1A6 ILE 59 HG12 0.04 -0.14 -0.00 -0.04 1.49 1.35 1mp1A6 LEU 60 H -0.29 0.30 -0.16 -0.55 8.37 7.68 1mp1A6 LEU 60 HA -0.20 0.15 0.85 -0.75 4.35 4.39 1mp1A6 LEU 60 HB3 -0.37 0.02 0.05 -0.04 1.64 1.29 1mp1A6 LEU 60 HG -0.27 -0.05 0.07 -0.04 1.64 1.35 1mp1A6 LEU 60 HD13 -0.62 -0.10 0.11 -0.04 0.93 0.27 1mp1A6 LEU 60 HD23 0.14 -0.04 -0.08 -0.04 0.89 0.88 1mp1A6 LEU 60 HB2 -2.32 -0.06 0.01 -0.04 1.64 -0.77 1mp1A6 GLY 61 H -0.41 0.43 0.18 -0.55 8.43 8.09 1mp1A6 GLY 61 HA2 -0.10 -0.01 0.36 -0.51 4.01 3.76 1mp1A6 GLY 61 HA3 -0.06 0.11 0.85 -0.51 4.01 4.41 1mp1A6 PHE 62 H -0.91 0.04 0.13 -0.55 8.34 7.05 1mp1A6 PHE 62 HA 0.02 0.21 0.96 -0.75 4.62 5.06 1mp1A6 PHE 62 HB3 0.02 0.07 -0.09 -0.04 3.06 3.02 1mp1A6 PHE 62 HD2 0.05 0.03 -0.33 -0.04 7.28 6.99 1mp1A6 PHE 62 HE2 0.06 0.00 -0.06 -0.04 7.38 7.34 1mp1A6 PHE 62 HZ -0.04 0.07 -0.02 -0.04 7.32 7.28 1mp1A6 PHE 62 HB2 0.03 0.04 -0.06 -0.04 3.15 3.13 1mp1A6 GLU 63 H 0.17 0.17 0.13 -0.55 8.60 8.53 1mp1A6 GLU 63 HA 0.08 0.01 0.55 -0.75 4.29 4.18 1mp1A6 GLU 63 HB3 0.10 0.03 0.19 -0.04 1.99 2.26 1mp1A6 GLU 63 HG3 0.07 -0.04 0.03 -0.04 2.34 2.35 1mp1A6 GLU 63 HB2 0.08 0.01 0.15 -0.04 2.09 2.28 1mp1A6 GLU 63 HG2 0.07 0.02 -0.00 -0.04 2.34 2.38 1mp1A6 ASP 64 H 0.12 0.09 0.17 -0.55 8.40 8.23 1mp1A6 ASP 64 HA 0.32 0.20 0.43 -0.75 4.63 4.82 1mp1A6 ASP 64 HB3 0.10 -0.20 0.22 -0.04 2.70 2.78 1mp1A6 ASP 64 HB2 0.04 -0.12 0.08 -0.04 2.71 2.67 1mp1A6 ASP 65 H -0.05 -0.13 0.17 -0.55 8.40 7.84 1mp1A6 ASP 65 HA 0.03 0.16 0.51 -0.75 4.63 4.58 1mp1A6 ASP 65 HB3 -0.02 0.03 -0.07 -0.04 2.70 2.60 1mp1A6 ASP 65 HB2 0.05 0.01 -0.19 -0.04 2.71 2.54 1mp1A6 VAL 66 H -0.20 0.21 0.19 -0.55 8.24 7.89 1mp1A6 VAL 66 HA -0.26 0.17 0.47 -0.75 4.13 3.76 1mp1A6 VAL 66 HB -0.22 0.02 0.17 -0.04 2.12 2.05 1mp1A6 VAL 66 HG13 -0.78 -0.00 -0.13 -0.04 0.97 0.01 1mp1A6 VAL 66 HG23 -0.12 0.04 0.03 -0.04 0.95 0.86 1mp1A6 VAL 67 H -0.45 -0.02 -0.03 -0.55 8.24 7.19 1mp1A6 VAL 67 HA 0.16 0.20 0.41 -0.75 4.13 4.15 1mp1A6 VAL 67 HB -0.10 0.06 0.03 -0.04 2.12 2.07 1mp1A6 VAL 67 HG13 -0.51 0.02 0.05 -0.04 0.97 0.48 1mp1A6 VAL 67 HG23 -0.06 -0.04 -0.13 -0.04 0.95 0.68 1mp1A6 ILE 68 H -0.03 -0.05 -0.33 -0.55 8.25 7.28 1mp1A6 ILE 68 HA 0.09 0.07 0.33 -0.75 4.18 3.92 1mp1A6 ILE 68 HB 0.07 0.07 -0.02 -0.04 1.89 1.97 1mp1A6 ILE 68 HG13 0.03 -0.16 -0.10 -0.04 1.21 0.94 1mp1A6 ILE 68 HG23 0.17 0.01 -0.09 -0.04 0.93 0.98 1mp1A6 ILE 68 HD13 0.07 0.01 -0.28 -0.04 0.88 0.63 1mp1A6 ILE 68 HG12 0.06 0.04 -0.06 -0.04 1.49 1.50 1mp1A6 GLU 69 H -0.01 0.80 -0.14 -0.55 8.60 8.70 1mp1A6 GLU 69 HA 0.10 0.01 0.35 -0.75 4.29 4.01 1mp1A6 GLU 69 HB3 -0.21 0.01 -0.05 -0.04 1.99 1.71 1mp1A6 GLU 69 HG3 -0.06 0.02 0.02 -0.04 2.34 2.28 1mp1A6 GLU 69 HB2 -0.16 0.18 0.21 -0.04 2.09 2.28 1mp1A6 GLU 69 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.24 1mp1A6 PHE 70 H 0.02 0.40 -0.41 -0.55 8.34 7.79 1mp1A6 PHE 70 HA 0.00 0.04 0.35 -0.75 4.62 4.27 1mp1A6 PHE 70 HB3 -0.01 -0.06 -0.04 -0.04 3.06 2.91 1mp1A6 PHE 70 HD2 -0.07 -0.08 -0.08 -0.04 7.28 7.00 1mp1A6 PHE 70 HE2 -0.05 0.00 -0.05 -0.04 7.38 7.24 1mp1A6 PHE 70 HZ -0.26 0.03 -0.03 -0.04 7.32 7.01 1mp1A6 PHE 70 HB2 -0.05 0.15 0.21 -0.04 3.15 3.42 1mp1A6 ILE 71 H 0.20 0.46 -0.18 -0.55 8.25 8.19 1mp1A6 ILE 71 HA 0.19 0.02 0.48 -0.75 4.18 4.12 1mp1A6 ILE 71 HB 0.17 0.08 0.12 -0.04 1.89 2.22 1mp1A6 ILE 71 HG13 0.16 -0.05 -0.02 -0.04 1.21 1.26 1mp1A6 ILE 71 HG23 0.23 -0.02 -0.07 -0.04 0.93 1.03 1mp1A6 ILE 71 HD13 0.05 -0.03 -0.10 -0.04 0.88 0.76 1mp1A6 ILE 71 HG12 0.32 -0.06 -0.03 -0.04 1.49 1.69 1mp1A6 PHE 72 H 0.26 0.91 0.02 -0.55 8.34 8.97 1mp1A6 PHE 72 HA 0.07 0.02 0.35 -0.75 4.62 4.31 1mp1A6 PHE 72 HB3 0.02 0.04 0.03 -0.04 3.06 3.10 1mp1A6 PHE 72 HD2 0.04 -0.01 -0.06 -0.04 7.28 7.20 1mp1A6 PHE 72 HE2 0.03 0.00 -0.04 -0.04 7.38 7.33 1mp1A6 PHE 72 HZ 0.03 0.01 -0.02 -0.04 7.32 7.29 1mp1A6 PHE 72 HB2 0.04 0.21 0.05 -0.04 3.15 3.41 1mp1A6 ASN 73 H 0.18 1.14 0.02 -0.55 8.53 9.32 1mp1A6 ASN 73 HA 0.07 0.04 0.37 -0.75 4.76 4.48 1mp1A6 ASN 73 HB3 0.04 -0.05 -0.05 -0.04 2.79 2.69 1mp1A6 ASN 73 HD21 0.02 0.56 0.25 -0.04 7.03 7.81 1mp1A6 ASN 73 HD22 -0.08 -0.08 0.01 -0.04 7.74 7.54 1mp1A6 ASN 73 HB2 0.06 0.12 0.12 -0.04 2.88 3.15 1mp1A6 GLN 74 H 0.17 0.44 -0.38 -0.55 8.47 8.15 1mp1A6 GLN 74 HA 0.11 0.05 0.49 -0.75 4.36 4.25 1mp1A6 GLN 74 HB3 0.15 -0.20 0.01 -0.04 2.02 1.93 1mp1A6 GLN 74 HG3 0.10 -0.17 0.08 -0.04 2.39 2.36 1mp1A6 GLN 74 HE21 0.38 -0.11 0.04 -0.04 6.97 7.24 1mp1A6 GLN 74 HE22 0.31 -0.07 0.04 -0.04 7.69 7.92 1mp1A6 GLN 74 HB2 0.17 0.16 0.27 -0.04 2.15 2.70 1mp1A6 GLN 74 HG2 0.12 -0.07 -0.00 -0.04 2.40 2.41 1mp1A6 LEU 75 H 0.17 0.83 -0.10 -0.55 8.37 8.71 1mp1A6 LEU 75 HA 0.10 0.00 0.50 -0.75 4.35 4.20 1mp1A6 LEU 75 HB3 0.06 -0.11 0.10 -0.04 1.64 1.65 1mp1A6 LEU 75 HG 0.15 0.10 0.04 -0.04 1.64 1.90 1mp1A6 LEU 75 HD13 0.06 -0.04 -0.09 -0.04 0.93 0.81 1mp1A6 LEU 75 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.86 1mp1A6 LEU 75 HB2 0.11 0.08 0.09 -0.04 1.64 1.88 1mp1A6 GLU 76 H 0.14 0.14 -0.88 -0.55 8.60 7.45 1mp1A6 GLU 76 HA 0.12 0.02 0.52 -0.75 4.29 4.19 1mp1A6 GLU 76 HB3 0.05 -0.10 0.10 -0.04 1.99 2.00 1mp1A6 GLU 76 HG3 0.11 -0.04 -0.19 -0.04 2.34 2.18 1mp1A6 GLU 76 HB2 0.09 0.17 0.19 -0.04 2.09 2.49 1mp1A6 GLU 76 HG2 0.21 -0.06 -0.02 -0.04 2.34 2.43 1mp1A6 VAL 77 H 0.07 0.19 -0.68 -0.55 8.24 7.28 1mp1A6 VAL 77 HA 0.03 0.20 0.80 -0.75 4.13 4.41 1mp1A6 VAL 77 HB 0.04 -0.13 0.13 -0.04 2.12 2.11 1mp1A6 VAL 77 HG13 0.05 0.03 -0.07 -0.04 0.97 0.94 1mp1A6 VAL 77 HG23 0.06 0.04 -0.31 -0.04 0.95 0.70 1mp1A6 LYS 78 H 0.02 0.11 0.14 -0.55 8.42 8.14 1mp1A6 LYS 78 HA 0.00 0.12 0.84 -0.75 4.32 4.53 1mp1A6 LYS 78 HB3 -0.00 -0.02 0.12 -0.04 1.79 1.85 1mp1A6 LYS 78 HG3 0.01 0.09 -0.18 -0.04 1.46 1.33 1mp1A6 LYS 78 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1mp1A6 LYS 78 HE3 0.02 0.08 -0.04 -0.04 2.99 3.01 1mp1A6 LYS 78 HB2 0.01 0.03 0.09 -0.04 1.87 1.95 1mp1A6 LYS 78 HG2 0.00 0.04 0.00 -0.04 1.46 1.46 1mp1A6 LYS 78 HD2 0.02 -0.10 0.08 -0.04 1.69 1.64 1mp1A6 LYS 78 HE2 0.01 0.04 -0.08 -0.04 2.99 2.92 1mp1A6 ASN 79 H 0.03 0.04 -0.05 -0.55 8.53 8.01 1mp1A6 ASN 79 HA 0.03 0.23 0.85 -0.75 4.76 5.11 1mp1A6 ASN 79 HB3 0.05 -0.01 0.14 -0.04 2.79 2.93 1mp1A6 ASN 79 HD21 0.00 -0.06 -0.24 -0.04 7.03 6.69 1mp1A6 ASN 79 HD22 -0.00 0.06 0.09 -0.04 7.74 7.85 1mp1A6 ASN 79 HB2 0.03 -0.07 0.03 -0.04 2.88 2.82 1mp1A6 PRO 80 HA 0.12 0.14 0.55 -0.51 4.44 4.74 1mp1A6 PRO 80 HB3 0.16 0.30 -0.31 -0.04 2.02 2.14 1mp1A6 PRO 80 HG3 0.07 0.10 -0.10 -0.04 2.03 2.06 1mp1A6 PRO 80 HD3 0.02 0.14 -0.35 -0.04 3.65 3.42 1mp1A6 PRO 80 HB2 0.34 -0.08 -0.22 -0.04 2.28 2.28 1mp1A6 PRO 80 HG2 0.14 -0.03 -0.09 -0.04 2.03 2.01 1mp1A6 PRO 80 HD2 0.03 0.06 0.03 -0.04 3.68 3.76 1mp1A6 ASP 81 H 0.09 0.20 0.13 -0.55 8.40 8.27 1mp1A6 ASP 81 HA 0.01 0.24 0.86 -0.75 4.63 4.98 1mp1A6 ASP 81 HB3 -0.03 -0.01 0.24 -0.04 2.70 2.87 1mp1A6 ASP 81 HB2 0.00 0.17 0.11 -0.04 2.71 2.96 1mp1A6 SER 82 H -0.39 0.37 0.15 -0.55 8.46 8.05 1mp1A6 SER 82 HA -0.62 0.08 0.37 -0.75 4.49 3.56 1mp1A6 SER 82 HB3 -3.49 0.11 0.12 -0.04 3.93 0.64 1mp1A6 SER 82 HB2 -1.41 -0.07 0.07 -0.04 3.95 2.50 1mp1A6 LYS 83 H -0.47 0.15 -0.15 -0.55 8.42 7.40 1mp1A6 LYS 83 HA -0.88 0.07 0.37 -0.75 4.32 3.13 1mp1A6 LYS 83 HB3 -0.60 0.10 -0.02 -0.04 1.79 1.23 1mp1A6 LYS 83 HG3 -1.56 -0.05 -0.02 -0.04 1.46 -0.20 1mp1A6 LYS 83 HD3 -0.26 0.08 0.02 -0.04 1.68 1.48 1mp1A6 LYS 83 HE3 -0.27 0.05 -0.03 -0.04 2.99 2.69 1mp1A6 LYS 83 HB2 -0.40 -0.02 0.08 -0.04 1.87 1.49 1mp1A6 LYS 83 HG2 -1.43 0.09 0.01 -0.04 1.46 0.09 1mp1A6 LYS 83 HD2 -0.36 -0.13 0.07 -0.04 1.69 1.23 1mp1A6 LYS 83 HE2 -0.38 -0.01 -0.08 -0.04 2.99 2.48 1mp1A6 MET 84 H -0.20 0.09 -0.24 -0.55 8.47 7.57 1mp1A6 MET 84 HA -0.12 0.14 0.40 -0.75 4.52 4.18 1mp1A6 MET 84 HB3 -0.07 0.05 -0.04 -0.04 2.03 1.93 1mp1A6 MET 84 HG3 -0.02 0.02 0.04 -0.04 2.56 2.57 1mp1A6 MET 84 HE3 -0.12 0.05 0.09 -0.04 2.10 2.07 1mp1A6 MET 84 HB2 -0.08 -0.06 0.14 -0.04 2.15 2.11 1mp1A6 MET 84 HG2 -0.05 0.00 0.04 -0.04 2.63 2.57 1mp1A6 MET 85 H -0.16 0.42 -0.26 -0.55 8.47 7.93 1mp1A6 MET 85 HA -0.09 0.07 0.36 -0.75 4.52 4.10 1mp1A6 MET 85 HB3 -0.04 -0.00 0.04 -0.04 2.03 1.99 1mp1A6 MET 85 HG3 0.11 0.05 -0.08 -0.04 2.56 2.59 1mp1A6 MET 85 HE3 0.23 0.01 -0.21 -0.04 2.10 2.09 1mp1A6 MET 85 HB2 -0.09 0.12 0.14 -0.04 2.15 2.28 1mp1A6 MET 85 HG2 0.15 -0.05 -0.05 -0.04 2.63 2.64 1mp1A6 GLN 86 H -0.16 0.75 -0.02 -0.55 8.47 8.49 1mp1A6 GLN 86 HA -0.02 -0.01 0.44 -0.75 4.36 4.02 1mp1A6 GLN 86 HB3 0.04 0.09 -0.09 -0.04 2.02 2.02 1mp1A6 GLN 86 HG3 0.04 0.02 -0.02 -0.04 2.39 2.38 1mp1A6 GLN 86 HE21 0.06 0.00 -0.11 -0.04 6.97 6.88 1mp1A6 GLN 86 HE22 0.07 0.14 0.07 -0.04 7.69 7.93 1mp1A6 GLN 86 HB2 -0.10 0.14 0.13 -0.04 2.15 2.27 1mp1A6 GLN 86 HG2 0.04 -0.13 -0.17 -0.04 2.40 2.10 1mp1A6 ILE 87 H -0.09 0.47 -0.33 -0.55 8.25 7.75 1mp1A6 ILE 87 HA -0.00 0.02 0.34 -0.75 4.18 3.78 1mp1A6 ILE 87 HB -0.07 0.08 0.15 -0.04 1.89 2.01 1mp1A6 ILE 87 HG13 0.15 -0.05 -0.13 -0.04 1.21 1.13 1mp1A6 ILE 87 HG23 -0.04 -0.01 -0.42 -0.04 0.93 0.43 1mp1A6 ILE 87 HD13 0.15 -0.04 -0.13 -0.04 0.88 0.81 1mp1A6 ILE 87 HG12 0.08 -0.25 -0.04 -0.04 1.49 1.23 1mp1A6 ASN 88 H -0.25 0.58 -0.23 -0.55 8.53 8.08 1mp1A6 ASN 88 HA -0.40 0.11 0.44 -0.75 4.76 4.15 1mp1A6 ASN 88 HB3 -1.26 -0.11 -0.02 -0.04 2.79 1.36 1mp1A6 ASN 88 HD21 -0.43 -0.09 -0.20 -0.04 7.03 6.27 1mp1A6 ASN 88 HD22 -0.34 -0.05 -0.05 -0.04 7.74 7.26 1mp1A6 ASN 88 HB2 -0.55 0.07 0.22 -0.04 2.88 2.59 1mp1A6 LEU 89 H -0.15 0.70 -0.05 -0.55 8.37 8.31 1mp1A6 LEU 89 HA -0.08 -0.02 0.43 -0.75 4.35 3.93 1mp1A6 LEU 89 HB3 -0.17 -0.14 0.03 -0.04 1.64 1.31 1mp1A6 LEU 89 HG -0.15 0.26 0.06 -0.04 1.64 1.77 1mp1A6 LEU 89 HD13 -0.86 -0.03 -0.05 -0.04 0.93 -0.05 1mp1A6 LEU 89 HD23 -0.28 -0.02 -0.01 -0.04 0.89 0.54 1mp1A6 LEU 89 HB2 -0.10 0.09 0.21 -0.04 1.64 1.80 1mp1A6 THR 90 H -0.04 0.63 -0.28 -0.55 8.28 8.05 1mp1A6 THR 90 HA 0.02 -0.20 0.26 -0.75 4.39 3.71 1mp1A6 THR 90 HB 0.00 0.16 -0.00 -0.04 4.32 4.44 1mp1A6 THR 90 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 1mp1A6 GLY 91 H 0.03 0.24 -0.91 -0.55 8.43 7.25 1mp1A6 GLY 91 HA2 0.08 0.05 0.38 -0.51 4.01 4.00 1mp1A6 GLY 91 HA3 0.14 0.02 0.26 -0.51 4.01 3.92 1mp1A6 PHE 92 H 0.20 0.39 -0.34 -0.55 8.34 8.04 1mp1A6 PHE 92 HA 0.06 0.19 0.97 -0.75 4.62 5.09 1mp1A6 PHE 92 HB3 0.04 -0.06 -0.00 -0.04 3.06 3.00 1mp1A6 PHE 92 HD2 0.14 0.09 -0.16 -0.04 7.28 7.30 1mp1A6 PHE 92 HE2 0.14 0.02 0.02 -0.04 7.38 7.52 1mp1A6 PHE 92 HZ 0.07 0.01 0.04 -0.04 7.32 7.41 1mp1A6 PHE 92 HB2 0.06 -0.00 0.10 -0.04 3.15 3.26 1mp1A6 LEU 93 H 0.12 0.78 0.28 -0.55 8.37 9.00 1mp1A6 LEU 93 HA 0.03 0.13 0.38 -0.75 4.35 4.14 1mp1A6 LEU 93 HB3 -0.01 -0.12 0.12 -0.04 1.64 1.59 1mp1A6 LEU 93 HG -0.05 0.13 0.05 -0.04 1.64 1.73 1mp1A6 LEU 93 HD13 -0.19 -0.03 -0.16 -0.04 0.93 0.51 1mp1A6 LEU 93 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 1mp1A6 LEU 93 HB2 0.00 -0.18 -0.05 -0.04 1.64 1.37 1mp1A6 ASN 94 H 0.01 -0.03 0.15 -0.55 8.53 8.11 1mp1A6 ASN 94 HA 0.01 0.37 0.74 -0.75 4.76 5.12 1mp1A6 ASN 94 HB3 0.01 0.02 0.14 -0.04 2.79 2.92 1mp1A6 ASN 94 HD21 -0.00 -0.14 0.07 -0.04 7.03 6.92 1mp1A6 ASN 94 HD22 -0.00 0.14 0.03 -0.04 7.74 7.87 1mp1A6 ASN 94 HB2 0.01 -0.20 0.13 -0.04 2.88 2.78 1mp1A6 GLY 95 H 0.01 -0.08 -0.12 -0.55 8.43 7.69 1mp1A6 GLY 95 HA2 0.01 0.08 0.33 -0.51 4.01 3.92 1mp1A6 GLY 95 HA3 0.01 0.36 0.83 -0.51 4.01 4.70 1mp1A6 LYS 96 H 0.01 0.35 -0.25 -0.55 8.42 7.98 1mp1A6 LYS 96 HA 0.02 0.13 0.45 -0.75 4.32 4.18 1mp1A6 LYS 96 HB3 0.02 0.05 0.01 -0.04 1.79 1.82 1mp1A6 LYS 96 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1mp1A6 LYS 96 HD3 0.01 0.05 0.02 -0.04 1.68 1.71 1mp1A6 LYS 96 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 1mp1A6 LYS 96 HB2 0.01 0.03 0.07 -0.04 1.87 1.95 1mp1A6 LYS 96 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 1mp1A6 LYS 96 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1mp1A6 LYS 96 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1mp1A6 ASN 97 H 0.02 0.06 -0.15 -0.55 8.53 7.92 1mp1A6 ASN 97 HA 0.06 0.18 0.39 -0.75 4.76 4.63 1mp1A6 ASN 97 HB3 0.02 0.06 -0.08 -0.04 2.79 2.75 1mp1A6 ASN 97 HD21 0.07 -0.11 0.07 -0.04 7.03 7.02 1mp1A6 ASN 97 HD22 0.02 0.13 0.01 -0.04 7.74 7.86 1mp1A6 ASN 97 HB2 0.01 -0.20 0.12 -0.04 2.88 2.78 1mp1A6 ALA 98 H 0.03 0.06 -0.52 -0.55 8.40 7.43 1mp1A6 ALA 98 HA 0.04 0.06 0.39 -0.75 4.34 4.08 1mp1A6 ALA 98 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 1mp1A6 ARG 99 H 0.06 0.37 -0.22 -0.55 8.46 8.11 1mp1A6 ARG 99 HA 0.07 -0.02 0.46 -0.75 4.34 4.11 1mp1A6 ARG 99 HB3 0.05 0.03 -0.05 -0.04 1.80 1.80 1mp1A6 ARG 99 HG3 0.05 0.01 0.02 -0.04 1.67 1.71 1mp1A6 ARG 99 HD3 0.01 0.03 -0.22 -0.04 3.22 3.00 1mp1A6 ARG 99 HB2 0.04 0.11 0.19 -0.04 1.90 2.20 1mp1A6 ARG 99 HG2 0.05 -0.15 0.02 -0.04 1.67 1.54 1mp1A6 ARG 99 HD2 0.02 0.01 -0.06 -0.04 3.22 3.14 1mp1A6 GLU 100 H 0.10 0.44 -0.14 -0.55 8.60 8.45 1mp1A6 GLU 100 HA 0.09 0.08 0.46 -0.75 4.29 4.16 1mp1A6 GLU 100 HB3 0.08 0.03 -0.02 -0.04 1.99 2.04 1mp1A6 GLU 100 HG3 0.05 0.12 0.03 -0.04 2.34 2.50 1mp1A6 GLU 100 HB2 0.09 0.00 0.12 -0.04 2.09 2.26 1mp1A6 GLU 100 HG2 0.05 -0.02 -0.02 -0.04 2.34 2.31 1mp1A6 PHE 101 H 0.26 0.74 -0.12 -0.55 8.34 8.66 1mp1A6 PHE 101 HA 0.16 0.09 0.39 -0.75 4.62 4.50 1mp1A6 PHE 101 HB3 0.07 -0.01 0.22 -0.04 3.06 3.31 1mp1A6 PHE 101 HD2 0.05 0.04 -0.17 -0.04 7.28 7.16 1mp1A6 PHE 101 HE2 0.10 0.02 -0.03 -0.04 7.38 7.43 1mp1A6 PHE 101 HZ 0.19 -0.02 -0.04 -0.04 7.32 7.40 1mp1A6 PHE 101 HB2 0.05 0.05 0.07 -0.04 3.15 3.27 1mp1A6 MET 102 H 0.34 0.65 -0.10 -0.55 8.47 8.81 1mp1A6 MET 102 HA 0.18 0.01 0.47 -0.75 4.52 4.43 1mp1A6 MET 102 HB3 -0.03 -0.08 -0.00 -0.04 2.03 1.88 1mp1A6 MET 102 HG3 -0.01 -0.03 0.03 -0.04 2.56 2.52 1mp1A6 MET 102 HE3 -0.49 0.03 0.06 -0.04 2.10 1.65 1mp1A6 MET 102 HB2 0.11 0.20 0.20 -0.04 2.15 2.61 1mp1A6 MET 102 HG2 0.32 0.06 0.02 -0.04 2.63 2.99 1mp1A6 GLY 103 H 0.12 0.41 -0.46 -0.55 8.43 7.95 1mp1A6 GLY 103 HA2 0.11 -0.02 0.44 -0.51 4.01 4.03 1mp1A6 GLY 103 HA3 0.08 0.08 0.35 -0.51 4.01 4.01 1mp1A6 GLU 104 H 0.08 0.02 -0.91 -0.55 8.60 7.24 1mp1A6 GLU 104 HA 0.04 0.19 0.93 -0.75 4.29 4.70 1mp1A6 GLU 104 HB3 0.56 -0.07 0.01 -0.04 1.99 2.46 1mp1A6 GLU 104 HG3 0.14 0.18 -0.11 -0.04 2.34 2.50 1mp1A6 GLU 104 HB2 0.30 0.13 0.12 -0.04 2.09 2.60 1mp1A6 GLU 104 HG2 0.11 0.07 -0.04 -0.04 2.34 2.43 1mp1A6 LEU 105 H -0.06 0.19 0.17 -0.55 8.37 8.13 1mp1A6 LEU 105 HA -0.99 0.16 0.84 -0.75 4.35 3.61 1mp1A6 LEU 105 HB3 -0.32 0.16 0.13 -0.04 1.64 1.56 1mp1A6 LEU 105 HG 0.06 -0.02 -0.06 -0.04 1.64 1.58 1mp1A6 LEU 105 HD13 0.28 -0.03 -0.08 -0.04 0.93 1.06 1mp1A6 LEU 105 HD23 -0.13 -0.01 -0.18 -0.04 0.89 0.54 1mp1A6 LEU 105 HB2 -0.51 0.01 0.04 -0.04 1.64 1.14 1mp1A6 TRP 106 H 0.16 0.50 0.23 -0.55 7.97 8.31 1mp1A6 TRP 106 HA -0.10 0.02 0.38 -0.75 4.62 4.16 1mp1A6 TRP 106 HB3 -0.05 0.03 0.02 -0.04 3.23 3.19 1mp1A6 TRP 106 HD1 -0.03 0.28 -0.11 -0.04 7.22 7.32 1mp1A6 TRP 106 HE1 -0.03 -0.30 -0.12 -0.04 10.20 9.71 1mp1A6 TRP 106 HE3 -0.02 -0.02 -0.05 -0.04 7.59 7.46 1mp1A6 TRP 106 HZ2 -0.04 -0.01 0.05 -0.04 7.44 7.40 1mp1A6 TRP 106 HZ3 -0.01 -0.00 -0.20 -0.04 7.13 6.88 1mp1A6 TRP 106 HH2 -0.03 0.33 -0.13 -0.04 7.19 7.33 1mp1A6 TRP 106 HB2 -0.03 0.02 0.21 -0.04 3.23 3.38 1mp1A6 PRO 107 HA -0.12 0.14 0.45 -0.51 4.44 4.41 1mp1A6 PRO 107 HB3 -0.01 0.04 -0.01 -0.04 2.02 2.00 1mp1A6 PRO 107 HG3 0.04 0.23 -0.30 -0.04 2.03 1.96 1mp1A6 PRO 107 HD3 0.16 0.25 -0.01 -0.04 3.65 4.01 1mp1A6 PRO 107 HB2 -0.08 0.04 -0.12 -0.04 2.28 2.09 1mp1A6 PRO 107 HG2 -0.05 0.13 -0.29 -0.04 2.03 1.78 1mp1A6 PRO 107 HD2 -0.06 -0.16 -0.96 -0.04 3.68 2.45 1mp1A6 LEU 108 H -0.30 0.17 -0.68 -0.55 8.37 7.01 1mp1A6 LEU 108 HA -0.36 -0.01 0.40 -0.75 4.35 3.62 1mp1A6 LEU 108 HB3 -0.65 0.03 0.07 -0.04 1.64 1.05 1mp1A6 LEU 108 HG -0.61 -0.17 0.11 -0.04 1.64 0.94 1mp1A6 LEU 108 HD13 -1.02 0.04 0.07 -0.04 0.93 -0.01 1mp1A6 LEU 108 HD23 -1.08 -0.02 0.00 -0.04 0.89 -0.24 1mp1A6 LEU 108 HB2 -0.76 0.24 0.36 -0.04 1.64 1.44 1mp1A6 LEU 109 H -0.33 0.50 -0.28 -0.55 8.37 7.71 1mp1A6 LEU 109 HA -0.25 0.05 0.45 -0.75 4.35 3.84 1mp1A6 LEU 109 HB3 -0.28 -0.05 -0.01 -0.04 1.64 1.26 1mp1A6 LEU 109 HG -0.29 0.26 0.08 -0.04 1.64 1.64 1mp1A6 LEU 109 HD13 -0.26 -0.03 -0.07 -0.04 0.93 0.53 1mp1A6 LEU 109 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.58 1mp1A6 LEU 109 HB2 -0.45 0.13 0.01 -0.04 1.64 1.30 1mp1A6 LEU 110 H -0.29 0.22 -0.39 -0.55 8.37 7.36 1mp1A6 LEU 110 HA -0.23 0.09 0.36 -0.75 4.35 3.81 1mp1A6 LEU 110 HB3 -0.13 -0.02 -0.00 -0.04 1.64 1.44 1mp1A6 LEU 110 HG -0.14 0.03 0.05 -0.04 1.64 1.53 1mp1A6 LEU 110 HD13 -0.46 -0.00 0.02 -0.04 0.93 0.45 1mp1A6 LEU 110 HD23 -0.08 -0.03 -0.11 -0.04 0.89 0.62 1mp1A6 LEU 110 HB2 -0.18 0.06 0.24 -0.04 1.64 1.72 1mp1A6 SER 111 H -0.19 0.40 -0.30 -0.55 8.46 7.82 1mp1A6 SER 111 HA -0.11 0.15 0.52 -0.75 4.49 4.29 1mp1A6 SER 111 HB3 -0.19 0.06 0.15 -0.04 3.93 3.91 1mp1A6 SER 111 HB2 -0.13 0.04 0.08 -0.04 3.95 3.91 1mp1A6 ALA 112 H -0.20 0.32 -0.26 -0.55 8.40 7.71 1mp1A6 ALA 112 HA -0.13 0.10 -0.13 -0.75 4.34 3.43 1mp1A6 ALA 112 HB3 -0.17 0.06 -0.12 -0.04 1.41 1.14 1mp1A6 GLN 113 H -0.15 0.96 -0.11 -0.55 8.47 8.62 1mp1A6 GLN 113 HA -0.09 0.05 0.12 -0.75 4.36 3.69 1mp1A6 GLN 113 HB3 -0.14 -0.12 0.04 -0.04 2.02 1.76 1mp1A6 GLN 113 HG3 -0.11 0.09 -0.21 -0.04 2.39 2.12 1mp1A6 GLN 113 HE21 -0.10 -0.01 -0.05 -0.04 6.97 6.77 1mp1A6 GLN 113 HE22 -0.09 0.01 -0.07 -0.04 7.69 7.50 1mp1A6 GLN 113 HB2 -0.10 -0.03 0.04 -0.04 2.15 2.02 1mp1A6 GLN 113 HG2 -0.16 0.08 0.15 -0.04 2.40 2.43 1mp1A6 GLU 114 H -0.10 0.12 -1.15 -0.55 8.60 6.92 1mp1A6 GLU 114 HA -0.06 0.12 0.71 -0.75 4.29 4.31 1mp1A6 GLU 114 HB3 -0.06 -0.11 0.15 -0.04 1.99 1.93 1mp1A6 GLU 114 HG3 -0.09 0.13 0.11 -0.04 2.34 2.45 1mp1A6 GLU 114 HB2 -0.08 0.15 0.14 -0.04 2.09 2.25 1mp1A6 GLU 114 HG2 -0.08 -0.01 -0.13 -0.04 2.34 2.08 1mp1A6 ASN 115 H -0.07 0.55 -0.27 -0.55 8.53 8.19 1mp1A6 ASN 115 HA -0.04 0.13 0.73 -0.75 4.76 4.82 1mp1A6 ASN 115 HB3 -0.04 -0.48 0.27 -0.04 2.79 2.51 1mp1A6 ASN 115 HD21 -0.06 0.11 -0.03 -0.04 7.03 7.00 1mp1A6 ASN 115 HD22 -0.05 -0.12 0.00 -0.04 7.74 7.54 1mp1A6 ASN 115 HB2 -0.06 0.26 0.28 -0.04 2.88 3.32 1mp1A6 ILE 116 H -0.02 -0.06 0.25 -0.55 8.25 7.87 1mp1A6 ILE 116 HA -0.02 0.35 0.98 -0.75 4.18 4.73 1mp1A6 ILE 116 HB -0.02 0.01 0.04 -0.04 1.89 1.89 1mp1A6 ILE 116 HG13 -0.01 -0.02 0.02 -0.04 1.21 1.16 1mp1A6 ILE 116 HG23 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1mp1A6 ILE 116 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.80 1mp1A6 ILE 116 HG12 -0.02 0.09 0.10 -0.04 1.49 1.62 1mp1A6 ALA 117 H -0.01 -0.03 0.22 -0.55 8.40 8.03 1mp1A6 ALA 117 HA -0.01 0.23 0.63 -0.75 4.34 4.44 1mp1A6 ALA 117 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 1mp1A6 GLY 118 H -0.03 0.00 -0.49 -0.55 8.43 7.36 1mp1A6 GLY 118 HA2 -0.05 0.35 0.20 -0.51 4.01 3.99 1mp1A6 GLY 118 HA3 -0.03 0.07 0.49 -0.51 4.01 4.03 1mp1A6 ILE 119 H -0.03 0.02 0.01 -0.55 8.25 7.70 1mp1A6 ILE 119 HA 0.01 0.25 0.99 -0.75 4.18 4.67 1mp1A6 ILE 119 HB 0.03 -0.10 -0.01 -0.04 1.89 1.77 1mp1A6 ILE 119 HG13 0.18 0.02 0.03 -0.04 1.21 1.39 1mp1A6 ILE 119 HG23 0.12 0.01 -0.11 -0.04 0.93 0.90 1mp1A6 ILE 119 HD13 0.03 -0.08 -0.42 -0.04 0.88 0.36 1mp1A6 ILE 119 HG12 0.11 0.00 -0.05 -0.04 1.49 1.52 1mp1A6 PRO 120 HA -0.21 0.17 0.40 -0.51 4.44 4.29 1mp1A6 PRO 120 HB3 -0.39 0.45 0.22 -0.04 2.02 2.26 1mp1A6 PRO 120 HG3 -0.55 0.10 0.01 -0.04 2.03 1.54 1mp1A6 PRO 120 HD3 -0.13 0.28 0.22 -0.04 3.65 3.99 1mp1A6 PRO 120 HB2 -0.54 -0.20 0.10 -0.04 2.28 1.60 1mp1A6 PRO 120 HG2 -1.51 -0.00 0.06 -0.04 2.03 0.54 1mp1A6 PRO 120 HD2 -0.10 0.08 0.21 -0.04 3.68 3.83 1mp1A6 SER 121 H -0.17 0.25 0.14 -0.55 8.46 8.13 1mp1A6 SER 121 HA -0.07 0.08 0.45 -0.75 4.49 4.19 1mp1A6 SER 121 HB3 -0.08 0.10 0.13 -0.04 3.93 4.05 1mp1A6 SER 121 HB2 -0.05 0.02 0.13 -0.04 3.95 4.00 1mp1A6 ALA 122 H -0.32 0.04 -0.43 -0.55 8.40 7.15 1mp1A6 ALA 122 HA -0.06 0.09 0.34 -0.75 4.34 3.96 1mp1A6 ALA 122 HB3 -0.36 0.02 0.03 -0.04 1.41 1.07 1mp1A6 PHE 123 H -0.23 0.31 -0.40 -0.55 8.34 7.46 1mp1A6 PHE 123 HA 0.02 0.20 0.74 -0.75 4.62 4.82 1mp1A6 PHE 123 HB3 0.00 0.04 -0.02 -0.04 3.06 3.04 1mp1A6 PHE 123 HD2 0.01 0.04 -0.18 -0.04 7.28 7.11 1mp1A6 PHE 123 HE2 0.10 -0.02 -0.05 -0.04 7.38 7.37 1mp1A6 PHE 123 HZ 0.05 -0.05 0.09 -0.04 7.32 7.36 1mp1A6 PHE 123 HB2 -0.02 0.06 0.04 -0.04 3.15 3.19 1mp1A6 LEU 124 H 0.05 0.22 -0.01 -0.55 8.37 8.09 1mp1A6 LEU 124 HA 0.06 0.07 0.34 -0.75 4.35 4.06 1mp1A6 LEU 124 HB3 0.01 0.03 0.02 -0.04 1.64 1.66 1mp1A6 LEU 124 HG 0.00 0.19 -0.11 -0.04 1.64 1.68 1mp1A6 LEU 124 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1mp1A6 LEU 124 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1mp1A6 LEU 124 HB2 -0.01 -0.10 0.18 -0.04 1.64 1.67 1mp1A6 GLU 125 H 0.01 0.32 0.02 -0.55 8.60 8.41 1mp1A6 GLU 125 HA 0.01 0.01 0.30 -0.75 4.29 3.86 1mp1A6 GLU 125 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 1mp1A6 GLU 125 HG3 0.02 0.06 -0.21 -0.04 2.34 2.16 1mp1A6 GLU 125 HB2 -0.00 -0.07 0.10 -0.04 2.09 2.08 1mp1A6 GLU 125 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.21 1mp1A6 LEU 126 H 0.06 0.13 -0.47 -0.55 8.37 7.55 1mp1A6 LEU 126 HA 0.05 -0.07 0.32 -0.75 4.35 3.89 1mp1A6 LEU 126 HB3 0.09 0.10 -0.03 -0.04 1.64 1.75 1mp1A6 LEU 126 HG 0.09 -0.07 0.10 -0.04 1.64 1.72 1mp1A6 LEU 126 HD13 0.21 -0.07 0.08 -0.04 0.93 1.11 1mp1A6 LEU 126 HD23 0.06 -0.04 0.04 -0.04 0.89 0.91 1mp1A6 LEU 126 HB2 0.14 0.03 0.14 -0.04 1.64 1.92 1mp1A6 LYS 127 H 0.07 0.63 -0.25 -0.55 8.42 8.31 1mp1A6 LYS 127 HA 0.03 -0.02 0.37 -0.75 4.32 3.94 1mp1A6 LYS 127 HB3 0.02 -0.15 0.13 -0.04 1.79 1.74 1mp1A6 LYS 127 HG3 0.02 -0.09 0.01 -0.04 1.46 1.35 1mp1A6 LYS 127 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 1mp1A6 LYS 127 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1mp1A6 LYS 127 HB2 0.02 0.29 -0.29 -0.04 1.87 1.85 1mp1A6 LYS 127 HG2 0.02 0.33 0.06 -0.04 1.46 1.84 1mp1A6 LYS 127 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 1mp1A6 LYS 127 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1mp1A6 LYS 128 H 0.02 0.67 0.25 -0.55 8.42 8.81 1mp1A6 LYS 128 HA 0.01 -0.05 0.36 -0.75 4.32 3.89 1mp1A6 LYS 128 HB3 0.01 -0.09 -0.05 -0.04 1.79 1.63 1mp1A6 LYS 128 HG3 0.01 0.00 0.07 -0.04 1.46 1.50 1mp1A6 LYS 128 HD3 0.01 -0.02 0.05 -0.04 1.68 1.68 1mp1A6 LYS 128 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1mp1A6 LYS 128 HB2 0.02 0.13 0.15 -0.04 1.87 2.13 1mp1A6 LYS 128 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 1mp1A6 LYS 128 HD2 0.01 0.09 0.09 -0.04 1.69 1.84 1mp1A6 LYS 128 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1mp1A6 GLU 129 H 0.00 0.10 0.04 -0.55 8.60 8.20 1mp1A6 GLU 129 HA -0.01 0.15 0.81 -0.75 4.29 4.48 1mp1A6 GLU 129 HB3 -0.02 -0.06 0.15 -0.04 1.99 2.02 1mp1A6 GLU 129 HG3 -0.04 0.06 -0.12 -0.04 2.34 2.20 1mp1A6 GLU 129 HB2 -0.01 0.19 -0.14 -0.04 2.09 2.08 1mp1A6 GLU 129 HG2 -0.05 -0.06 -0.03 -0.04 2.34 2.16 1mp1A6 GLU 130 H -0.00 0.14 -0.02 -0.55 8.60 8.17 1mp1A6 GLU 130 HA -0.00 0.05 0.44 -0.75 4.29 4.02 1mp1A6 GLU 130 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 1mp1A6 GLU 130 HG3 -0.01 -0.01 -0.06 -0.04 2.34 2.23 1mp1A6 GLU 130 HB2 -0.00 0.01 -0.05 -0.04 2.09 2.01 1mp1A6 GLU 130 HG2 -0.00 0.01 0.06 -0.04 2.34 2.37 1mp1A6 ILE 131 H -0.00 0.16 0.12 -0.55 8.25 7.98 1mp1A6 ILE 131 HA -0.01 0.15 0.96 -0.75 4.18 4.52 1mp1A6 ILE 131 HB -0.00 -0.05 0.16 -0.04 1.89 1.96 1mp1A6 ILE 131 HG13 -0.01 -0.04 -0.03 -0.04 1.21 1.10 1mp1A6 ILE 131 HG23 -0.00 0.00 -0.06 -0.04 0.93 0.83 1mp1A6 ILE 131 HD13 -0.02 0.03 -0.08 -0.04 0.88 0.77 1mp1A6 ILE 131 HG12 -0.01 0.19 -0.26 -0.04 1.49 1.36 1mp1A6 LYS 132 H -0.00 0.14 0.03 -0.55 8.42 8.04 1mp1A6 LYS 132 HA -0.00 -0.00 0.35 -0.75 4.32 3.91 1mp1A6 LYS 132 HB3 0.00 0.06 -0.05 -0.04 1.79 1.76 1mp1A6 LYS 132 HG3 0.00 -0.07 0.11 -0.04 1.46 1.46 1mp1A6 LYS 132 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1mp1A6 LYS 132 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1mp1A6 LYS 132 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 1mp1A6 LYS 132 HG2 0.00 0.08 0.04 -0.04 1.46 1.54 1mp1A6 LYS 132 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 1mp1A6 LYS 132 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1mp1A6 GLN 133 H 0.00 0.07 0.18 -0.55 8.47 8.18 1mp1A6 GLN 133 HA 0.00 0.20 0.74 -0.75 4.36 4.55 1mp1A6 GLN 133 HB3 0.00 -0.02 0.00 -0.04 2.02 1.96 1mp1A6 GLN 133 HG3 0.00 0.05 0.10 -0.04 2.39 2.50 1mp1A6 GLN 133 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1mp1A6 GLN 133 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1mp1A6 GLN 133 HB2 0.00 0.03 0.12 -0.04 2.15 2.25 1mp1A6 GLN 133 HG2 0.00 -0.06 0.04 -0.04 2.40 2.34 1mp1A6 ARG 134 H 0.00 0.15 0.06 -0.55 8.46 8.12 1mp1A6 ARG 134 HA 0.00 0.11 0.13 -0.75 4.34 3.83 1mp1A6 ARG 134 HB3 0.00 0.01 0.06 -0.04 1.80 1.83 1mp1A6 ARG 134 HG3 0.00 0.02 0.02 -0.04 1.67 1.67 1mp1A6 ARG 134 HD3 0.00 -0.01 0.02 -0.04 3.22 3.20 1mp1A6 ARG 134 HB2 0.00 0.01 0.10 -0.04 1.90 1.98 1mp1A6 ARG 134 HG2 0.00 0.02 0.04 -0.04 1.67 1.69 1mp1A6 ARG 134 HD2 0.00 0.01 0.01 -0.04 3.22 3.20