============================================================================= 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. PHE 2 1.000 3.611 -11.368 -4.099 -99.200 -91.000 TRP 6 1.040 9.746 -6.261 1.924 -99.200 -91.000 TRP6 6 1.020 10.705 -6.563 -0.248 -99.200 -91.000 TYR 9 0.840 13.883 2.514 -3.570 -99.200 -91.000 TYR 14 0.840 2.684 8.629 1.292 -99.200 -91.000 PHE 17 1.000 -4.270 8.693 0.018 -99.200 -91.000 PHE 47 1.000 0.179 -12.332 -0.181 -99.200 -91.000 PHE 62 1.000 -3.351 -7.661 1.222 -99.200 -91.000 HIS 83 0.900 -6.770 -9.758 -9.644 -99.200 -91.000 PHE 96 1.000 -6.822 2.034 -2.399 -99.200 -91.000 HIS 98 0.900 -3.169 -3.139 -2.588 -99.200 -91.000 PHE 113 1.000 -9.628 8.299 -1.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mvgA6 ALA 1 HA -0.14 0.01 -0.03 -0.75 4.34 3.42 1mvgA6 ALA 1 HB3 -0.22 -0.02 -0.19 -0.04 1.41 0.95 1mvgA6 PHE 2 H -0.04 0.17 -0.07 -0.55 8.34 7.84 1mvgA6 PHE 2 HA -1.37 0.09 0.45 -0.75 4.62 3.03 1mvgA6 PHE 2 HB2 -0.14 0.01 0.05 -0.04 3.15 3.03 1mvgA6 PHE 2 HB3 -0.11 -0.03 -0.11 -0.04 3.06 2.77 1mvgA6 PHE 2 HD2 -0.06 0.00 -0.09 -0.04 7.28 7.09 1mvgA6 PHE 2 HE2 0.03 -0.02 -0.10 -0.04 7.38 7.25 1mvgA6 PHE 2 HZ 0.03 -0.14 -0.29 -0.04 7.32 6.88 1mvgA6 SER 3 H 0.15 0.24 0.02 -0.55 8.46 8.32 1mvgA6 SER 3 HA 0.13 0.08 0.28 -0.75 4.49 4.23 1mvgA6 SER 3 HB2 0.14 0.00 0.02 -0.04 3.95 4.08 1mvgA6 SER 3 HB3 0.16 0.07 -0.18 -0.04 3.93 3.94 1mvgA6 GLY 4 H 0.17 0.40 0.22 -0.55 8.43 8.68 1mvgA6 GLY 4 HA2 0.08 0.02 0.34 -0.51 4.01 3.95 1mvgA6 GLY 4 HA3 0.17 0.12 0.52 -0.51 4.01 4.32 1mvgA6 THR 5 H -0.22 0.19 0.24 -0.55 8.28 7.94 1mvgA6 THR 5 HA 0.18 0.23 1.05 -0.75 4.39 5.10 1mvgA6 THR 5 HB -0.08 0.15 0.18 -0.04 4.32 4.53 1mvgA6 THR 5 HG23 0.02 0.01 0.05 -0.04 1.22 1.27 1mvgA6 TRP 6 H 0.28 0.78 0.39 -0.55 7.97 8.86 1mvgA6 TRP 6 HA 0.02 0.14 0.89 -0.75 4.62 4.92 1mvgA6 TRP 6 HB2 0.02 -0.00 -0.19 -0.04 3.23 3.02 1mvgA6 TRP 6 HB3 0.03 -0.06 -0.22 -0.04 3.23 2.95 1mvgA6 TRP 6 HD1 0.02 0.07 -0.67 -0.04 7.22 6.60 1mvgA6 TRP 6 HE1 0.02 0.39 -0.13 -0.04 10.20 10.43 1mvgA6 TRP 6 HE3 0.04 -0.02 -0.62 -0.04 7.59 6.95 1mvgA6 TRP 6 HZ2 0.01 0.05 -0.10 -0.04 7.44 7.35 1mvgA6 TRP 6 HZ3 0.02 -0.10 -0.52 -0.04 7.13 6.50 1mvgA6 TRP 6 HH2 -0.01 -0.07 -0.42 -0.04 7.19 6.66 1mvgA6 GLN 7 H 0.29 0.55 0.22 -0.55 8.47 8.98 1mvgA6 GLN 7 HA 0.12 0.15 0.85 -0.75 4.36 4.73 1mvgA6 GLN 7 HB2 0.07 -0.02 -0.21 -0.04 2.15 1.95 1mvgA6 GLN 7 HB3 0.09 0.02 0.06 -0.04 2.02 2.16 1mvgA6 GLN 7 HG2 0.05 -0.06 -0.03 -0.04 2.40 2.31 1mvgA6 GLN 7 HG3 0.08 0.20 -0.14 -0.04 2.39 2.50 1mvgA6 GLN 7 HE21 0.07 -0.09 -0.08 -0.04 6.97 6.82 1mvgA6 GLN 7 HE22 0.06 0.15 -0.74 -0.04 7.69 7.12 1mvgA6 VAL 8 H 0.08 0.31 0.11 -0.55 8.24 8.20 1mvgA6 VAL 8 HA 0.03 0.01 0.59 -0.75 4.13 4.01 1mvgA6 VAL 8 HB 0.00 -0.02 0.13 -0.04 2.12 2.18 1mvgA6 VAL 8 HG13 -0.13 0.02 -0.09 -0.04 0.97 0.73 1mvgA6 VAL 8 HG23 -0.03 0.03 0.01 -0.04 0.95 0.92 1mvgA6 TYR 9 H -0.12 0.46 0.51 -0.55 8.29 8.59 1mvgA6 TYR 9 HA 0.01 0.17 0.85 -0.75 4.56 4.83 1mvgA6 TYR 9 HB2 0.01 -0.02 0.09 -0.04 3.06 3.09 1mvgA6 TYR 9 HB3 0.02 0.05 -0.02 -0.04 2.98 3.00 1mvgA6 TYR 9 HD2 0.03 -0.03 -0.18 -0.04 7.15 6.93 1mvgA6 TYR 9 HE2 0.03 0.05 -0.13 -0.04 6.85 6.75 1mvgA6 ALA 10 H -0.62 0.32 0.40 -0.55 8.40 7.95 1mvgA6 ALA 10 HA -0.09 0.19 0.89 -0.75 4.34 4.57 1mvgA6 ALA 10 HB3 -0.24 0.00 0.04 -0.04 1.41 1.17 1mvgA6 GLN 11 H -0.10 0.29 0.25 -0.55 8.47 8.36 1mvgA6 GLN 11 HA -0.17 0.13 0.78 -0.75 4.36 4.34 1mvgA6 GLN 11 HB2 -0.29 0.00 0.07 -0.04 2.15 1.89 1mvgA6 GLN 11 HB3 -0.27 0.09 -0.04 -0.04 2.02 1.77 1mvgA6 GLN 11 HG2 -0.19 0.12 -0.10 -0.04 2.40 2.19 1mvgA6 GLN 11 HG3 -0.10 -0.06 0.03 -0.04 2.39 2.22 1mvgA6 GLN 11 HE21 -0.02 -0.00 -0.23 -0.04 6.97 6.67 1mvgA6 GLN 11 HE22 0.05 -0.23 -0.08 -0.04 7.69 7.39 1mvgA6 GLU 12 H -0.09 0.83 0.40 -0.55 8.60 9.20 1mvgA6 GLU 12 HA -0.00 0.01 0.66 -0.75 4.29 4.20 1mvgA6 GLU 12 HB2 -0.03 0.08 -0.04 -0.04 2.09 2.06 1mvgA6 GLU 12 HB3 -0.03 0.03 0.07 -0.04 1.99 2.01 1mvgA6 GLU 12 HG2 -0.00 0.02 -0.09 -0.04 2.34 2.23 1mvgA6 GLU 12 HG3 0.00 -0.06 0.14 -0.04 2.34 2.38 1mvgA6 ASN 13 H 0.04 0.10 0.17 -0.55 8.53 8.29 1mvgA6 ASN 13 HA 0.08 -0.13 0.46 -0.75 4.76 4.41 1mvgA6 ASN 13 HB2 0.02 0.13 0.50 -0.04 2.88 3.49 1mvgA6 ASN 13 HB3 0.06 0.02 0.22 -0.04 2.79 3.06 1mvgA6 ASN 13 HD21 0.01 0.40 0.18 -0.04 7.03 7.58 1mvgA6 ASN 13 HD22 0.01 -0.04 0.05 -0.04 7.74 7.72 1mvgA6 TYR 14 H 0.17 -0.09 0.12 -0.55 8.29 7.93 1mvgA6 TYR 14 HA 0.12 0.20 0.60 -0.75 4.56 4.73 1mvgA6 TYR 14 HB2 0.02 0.12 -0.38 -0.04 3.06 2.78 1mvgA6 TYR 14 HB3 0.04 -0.04 -0.02 -0.04 2.98 2.92 1mvgA6 TYR 14 HD2 0.03 0.01 -0.12 -0.04 7.15 7.03 1mvgA6 TYR 14 HE2 0.04 0.06 -0.13 -0.04 6.85 6.77 1mvgA6 GLU 15 H 0.18 0.14 0.15 -0.55 8.60 8.52 1mvgA6 GLU 15 HA 0.01 0.13 0.43 -0.75 4.29 4.10 1mvgA6 GLU 15 HB2 0.07 0.09 0.13 -0.04 2.09 2.34 1mvgA6 GLU 15 HB3 0.06 -0.09 0.16 -0.04 1.99 2.09 1mvgA6 GLU 15 HG2 0.02 0.03 -0.27 -0.04 2.34 2.08 1mvgA6 GLU 15 HG3 0.01 0.02 -0.03 -0.04 2.34 2.29 1mvgA6 GLU 16 H 0.08 -0.03 -0.13 -0.55 8.60 7.97 1mvgA6 GLU 16 HA 0.03 0.13 0.34 -0.75 4.29 4.03 1mvgA6 GLU 16 HB2 0.05 0.01 0.08 -0.04 2.09 2.20 1mvgA6 GLU 16 HB3 0.09 -0.07 0.02 -0.04 1.99 1.99 1mvgA6 GLU 16 HG2 0.06 0.03 -0.03 -0.04 2.34 2.36 1mvgA6 GLU 16 HG3 0.09 0.05 -0.27 -0.04 2.34 2.17 1mvgA6 PHE 17 H 0.19 0.01 -0.42 -0.55 8.34 7.57 1mvgA6 PHE 17 HA 0.04 0.11 0.35 -0.75 4.62 4.36 1mvgA6 PHE 17 HB2 0.04 -0.01 -0.11 -0.04 3.15 3.03 1mvgA6 PHE 17 HB3 -0.04 0.07 0.01 -0.04 3.06 3.05 1mvgA6 PHE 17 HD2 -0.06 0.01 -0.09 -0.04 7.28 7.10 1mvgA6 PHE 17 HE2 -0.46 -0.00 -0.09 -0.04 7.38 6.79 1mvgA6 PHE 17 HZ -0.19 0.19 0.01 -0.04 7.32 7.29 1mvgA6 LEU 18 H -0.11 0.59 -0.09 -0.55 8.37 8.21 1mvgA6 LEU 18 HA -0.65 0.01 0.29 -0.75 4.35 3.24 1mvgA6 LEU 18 HB2 -0.19 0.01 0.06 -0.04 1.64 1.48 1mvgA6 LEU 18 HB3 -0.23 -0.01 -0.04 -0.04 1.64 1.32 1mvgA6 LEU 18 HG -0.36 0.09 -0.02 -0.04 1.64 1.31 1mvgA6 LEU 18 HD13 -0.54 -0.02 -0.16 -0.04 0.93 0.17 1mvgA6 LEU 18 HD23 -0.27 -0.00 -0.09 -0.04 0.89 0.49 1mvgA6 LYS 19 H -0.12 0.48 -0.25 -0.55 8.42 7.97 1mvgA6 LYS 19 HA -0.10 0.33 0.49 -0.75 4.32 4.28 1mvgA6 LYS 19 HB2 -0.05 -0.08 0.03 -0.04 1.87 1.74 1mvgA6 LYS 19 HB3 -0.03 0.01 0.04 -0.04 1.79 1.77 1mvgA6 LYS 19 HG2 -0.03 0.05 -0.12 -0.04 1.46 1.32 1mvgA6 LYS 19 HG3 -0.04 0.00 0.03 -0.04 1.46 1.41 1mvgA6 LYS 19 HD2 -0.02 -0.09 -0.01 -0.04 1.69 1.52 1mvgA6 LYS 19 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.58 1mvgA6 LYS 19 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1mvgA6 LYS 19 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.98 1mvgA6 ALA 20 H -0.09 0.41 -0.20 -0.55 8.40 7.98 1mvgA6 ALA 20 HA -0.01 0.01 0.45 -0.75 4.34 4.04 1mvgA6 ALA 20 HB3 0.06 -0.03 0.08 -0.04 1.41 1.48 1mvgA6 LEU 21 H -0.33 0.27 -0.45 -0.55 8.37 7.31 1mvgA6 LEU 21 HA -0.23 0.03 0.41 -0.75 4.35 3.81 1mvgA6 LEU 21 HB2 -1.13 0.03 -0.00 -0.04 1.64 0.49 1mvgA6 LEU 21 HB3 -0.55 0.04 0.15 -0.04 1.64 1.24 1mvgA6 LEU 21 HG -0.28 0.03 -0.28 -0.04 1.64 1.06 1mvgA6 LEU 21 HD13 -0.44 0.00 -0.03 -0.04 0.93 0.42 1mvgA6 LEU 21 HD23 -0.42 -0.05 -0.17 -0.04 0.89 0.20 1mvgA6 ALA 22 H -0.21 0.41 -0.05 -0.55 8.40 8.00 1mvgA6 ALA 22 HA -0.07 0.10 0.36 -0.75 4.34 3.97 1mvgA6 ALA 22 HB3 -0.08 -0.00 -0.03 -0.04 1.41 1.26 1mvgA6 LEU 23 H -0.13 0.04 0.11 -0.55 8.37 7.85 1mvgA6 LEU 23 HA -0.06 0.05 0.22 -0.75 4.35 3.80 1mvgA6 LEU 23 HB2 -0.06 -0.03 0.03 -0.04 1.64 1.54 1mvgA6 LEU 23 HB3 -0.07 0.02 0.09 -0.04 1.64 1.63 1mvgA6 LEU 23 HG -0.12 0.00 -0.12 -0.04 1.64 1.36 1mvgA6 LEU 23 HD13 -0.07 -0.03 -0.23 -0.04 0.93 0.55 1mvgA6 LEU 23 HD23 -0.17 -0.01 0.04 -0.04 0.89 0.71 1mvgA6 PRO 24 HA -0.04 0.25 0.44 -0.51 4.44 4.58 1mvgA6 PRO 24 HB2 -0.02 -0.11 0.13 -0.04 2.28 2.24 1mvgA6 PRO 24 HB3 -0.02 0.17 0.15 -0.04 2.02 2.28 1mvgA6 PRO 24 HG2 -0.02 -0.18 0.04 -0.04 2.03 1.83 1mvgA6 PRO 24 HG3 -0.02 0.12 0.08 -0.04 2.03 2.16 1mvgA6 PRO 24 HD2 -0.04 0.06 0.20 -0.04 3.68 3.86 1mvgA6 PRO 24 HD3 -0.04 0.25 0.18 -0.04 3.65 4.01 1mvgA6 GLU 25 H -0.02 0.24 0.17 -0.55 8.60 8.45 1mvgA6 GLU 25 HA -0.01 0.07 0.34 -0.75 4.29 3.93 1mvgA6 GLU 25 HB2 -0.00 0.04 0.06 -0.04 2.09 2.14 1mvgA6 GLU 25 HB3 -0.01 0.06 0.14 -0.04 1.99 2.14 1mvgA6 GLU 25 HG2 -0.01 0.03 -0.10 -0.04 2.34 2.22 1mvgA6 GLU 25 HG3 -0.00 0.06 0.01 -0.04 2.34 2.36 1mvgA6 ASP 26 H -0.01 0.08 -0.35 -0.55 8.40 7.57 1mvgA6 ASP 26 HA -0.00 0.11 0.41 -0.75 4.63 4.39 1mvgA6 ASP 26 HB2 -0.01 0.01 -0.00 -0.04 2.71 2.67 1mvgA6 ASP 26 HB3 -0.00 0.06 0.02 -0.04 2.70 2.74 1mvgA6 LEU 27 H -0.02 0.38 -0.22 -0.55 8.37 7.97 1mvgA6 LEU 27 HA -0.01 0.16 0.68 -0.75 4.35 4.43 1mvgA6 LEU 27 HB2 -0.03 0.07 0.01 -0.04 1.64 1.64 1mvgA6 LEU 27 HB3 -0.02 0.04 0.00 -0.04 1.64 1.62 1mvgA6 LEU 27 HG -0.02 -0.07 -0.03 -0.04 1.64 1.47 1mvgA6 LEU 27 HD13 -0.02 0.01 0.00 -0.04 0.93 0.88 1mvgA6 LEU 27 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 1mvgA6 ILE 28 H -0.03 0.46 -0.12 -0.55 8.25 8.02 1mvgA6 ILE 28 HA -0.02 0.10 0.36 -0.75 4.18 3.87 1mvgA6 ILE 28 HB -0.03 -0.11 0.02 -0.04 1.89 1.73 1mvgA6 ILE 28 HG12 -0.02 0.02 -0.09 -0.04 1.49 1.36 1mvgA6 ILE 28 HG13 -0.01 0.13 0.01 -0.04 1.21 1.30 1mvgA6 ILE 28 HG23 -0.08 0.06 -0.25 -0.04 0.93 0.63 1mvgA6 ILE 28 HD13 0.02 -0.03 -0.22 -0.04 0.88 0.60 1mvgA6 LYS 29 H 0.00 0.29 -0.55 -0.55 8.42 7.60 1mvgA6 LYS 29 HA 0.02 -0.01 0.48 -0.75 4.32 4.06 1mvgA6 LYS 29 HB2 0.01 0.19 0.00 -0.04 1.87 2.03 1mvgA6 LYS 29 HB3 0.01 0.03 -0.10 -0.04 1.79 1.69 1mvgA6 LYS 29 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 1mvgA6 LYS 29 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 1mvgA6 LYS 29 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1mvgA6 LYS 29 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1mvgA6 LYS 29 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1mvgA6 LYS 29 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1mvgA6 MET 30 H 0.01 0.40 -0.62 -0.55 8.47 7.71 1mvgA6 MET 30 HA 0.03 0.11 0.53 -0.75 4.52 4.44 1mvgA6 MET 30 HB2 0.01 0.12 0.12 -0.04 2.15 2.37 1mvgA6 MET 30 HB3 0.02 -0.05 0.11 -0.04 2.03 2.07 1mvgA6 MET 30 HG2 0.01 0.00 -0.01 -0.04 2.63 2.60 1mvgA6 MET 30 HG3 0.02 0.01 -0.11 -0.04 2.56 2.43 1mvgA6 MET 30 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.02 1mvgA6 ALA 31 H 0.06 0.21 -0.73 -0.55 8.40 7.39 1mvgA6 ALA 31 HA 0.14 0.09 0.41 -0.75 4.34 4.23 1mvgA6 ALA 31 HB3 0.06 0.02 -0.07 -0.04 1.41 1.38 1mvgA6 ARG 32 H 0.10 0.68 0.16 -0.55 8.46 8.85 1mvgA6 ARG 32 HA 0.26 -0.05 0.30 -0.75 4.34 4.09 1mvgA6 ARG 32 HB2 0.09 -0.00 0.10 -0.04 1.90 2.04 1mvgA6 ARG 32 HB3 0.07 0.05 0.12 -0.04 1.80 1.99 1mvgA6 ARG 32 HG2 0.06 0.09 -0.13 -0.04 1.67 1.65 1mvgA6 ARG 32 HG3 0.11 -0.18 0.06 -0.04 1.67 1.61 1mvgA6 ARG 32 HD2 0.05 -0.04 0.01 -0.04 3.22 3.19 1mvgA6 ARG 32 HD3 0.05 -0.04 -0.01 -0.04 3.22 3.18 1mvgA6 ASP 33 H 0.06 0.15 -0.18 -0.55 8.40 7.89 1mvgA6 ASP 33 HA 0.03 0.20 0.71 -0.75 4.63 4.82 1mvgA6 ASP 33 HB2 0.03 -0.06 -0.05 -0.04 2.71 2.60 1mvgA6 ASP 33 HB3 0.03 0.04 0.10 -0.04 2.70 2.84 1mvgA6 ILE 34 H 0.06 0.48 -0.44 -0.55 8.25 7.80 1mvgA6 ILE 34 HA 0.04 0.11 0.72 -0.75 4.18 4.30 1mvgA6 ILE 34 HB 0.08 0.04 -0.17 -0.04 1.89 1.80 1mvgA6 ILE 34 HG12 0.05 -0.11 -0.33 -0.04 1.49 1.05 1mvgA6 ILE 34 HG13 0.05 0.02 -0.29 -0.04 1.21 0.94 1mvgA6 ILE 34 HG23 0.05 -0.00 -0.18 -0.04 0.93 0.76 1mvgA6 ILE 34 HD13 0.03 0.06 -0.08 -0.04 0.88 0.85 1mvgA6 LYS 35 H 0.04 0.15 0.00 -0.55 8.42 8.05 1mvgA6 LYS 35 HA 0.02 0.17 0.74 -0.75 4.32 4.49 1mvgA6 LYS 35 HB2 0.04 -0.07 0.16 -0.04 1.87 1.95 1mvgA6 LYS 35 HB3 0.05 0.11 0.08 -0.04 1.79 1.98 1mvgA6 LYS 35 HG2 0.05 0.12 -0.04 -0.04 1.46 1.55 1mvgA6 LYS 35 HG3 0.02 0.03 -0.31 -0.04 1.46 1.16 1mvgA6 LYS 35 HD2 0.03 -0.12 -0.17 -0.04 1.69 1.38 1mvgA6 LYS 35 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 1mvgA6 LYS 35 HE2 0.03 0.02 -0.10 -0.04 2.99 2.90 1mvgA6 LYS 35 HE3 0.02 -0.00 -0.37 -0.04 2.99 2.59 1mvgA6 PRO 36 HA 0.05 0.09 0.60 -0.51 4.44 4.67 1mvgA6 PRO 36 HB2 0.07 0.03 -0.12 -0.04 2.28 2.22 1mvgA6 PRO 36 HB3 0.07 -0.03 0.04 -0.04 2.02 2.05 1mvgA6 PRO 36 HG2 0.04 -0.04 0.02 -0.04 2.03 2.02 1mvgA6 PRO 36 HG3 0.10 0.02 -0.02 -0.04 2.03 2.08 1mvgA6 PRO 36 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 1mvgA6 PRO 36 HD3 0.06 0.20 -0.18 -0.04 3.65 3.68 1mvgA6 ILE 37 H 0.05 0.25 0.34 -0.55 8.25 8.34 1mvgA6 ILE 37 HA 0.08 0.16 0.84 -0.75 4.18 4.50 1mvgA6 ILE 37 HB 0.05 0.02 0.18 -0.04 1.89 2.09 1mvgA6 ILE 37 HG12 0.07 0.19 0.18 -0.04 1.49 1.89 1mvgA6 ILE 37 HG13 0.04 -0.05 0.04 -0.04 1.21 1.20 1mvgA6 ILE 37 HG23 0.04 -0.01 0.11 -0.04 0.93 1.03 1mvgA6 ILE 37 HD13 0.06 -0.03 -0.22 -0.04 0.88 0.65 1mvgA6 VAL 38 H 0.13 0.65 0.38 -0.55 8.24 8.85 1mvgA6 VAL 38 HA 0.08 0.20 1.01 -0.75 4.13 4.67 1mvgA6 VAL 38 HB 0.16 -0.08 -0.07 -0.04 2.12 2.09 1mvgA6 VAL 38 HG13 0.04 0.01 -0.19 -0.04 0.97 0.79 1mvgA6 VAL 38 HG23 0.06 0.03 -0.26 -0.04 0.95 0.74 1mvgA6 GLU 39 H 0.09 0.78 0.36 -0.55 8.60 9.28 1mvgA6 GLU 39 HA 0.17 0.19 0.95 -0.75 4.29 4.84 1mvgA6 GLU 39 HB2 0.07 -0.00 -0.16 -0.04 2.09 1.96 1mvgA6 GLU 39 HB3 0.06 -0.02 0.04 -0.04 1.99 2.03 1mvgA6 GLU 39 HG2 0.06 0.00 -0.22 -0.04 2.34 2.14 1mvgA6 GLU 39 HG3 0.07 0.02 0.02 -0.04 2.34 2.41 1mvgA6 ILE 40 H 0.16 0.75 0.28 -0.55 8.25 8.89 1mvgA6 ILE 40 HA 0.03 0.28 0.97 -0.75 4.18 4.71 1mvgA6 ILE 40 HB 0.13 -0.14 -0.32 -0.04 1.89 1.53 1mvgA6 ILE 40 HG12 -0.09 0.06 -0.38 -0.04 1.49 1.04 1mvgA6 ILE 40 HG13 0.01 -0.01 -0.42 -0.04 1.21 0.75 1mvgA6 ILE 40 HG23 -0.05 -0.01 -0.79 -0.04 0.93 0.03 1mvgA6 ILE 40 HD13 0.01 0.00 -0.40 -0.04 0.88 0.45 1mvgA6 GLN 41 H 0.04 0.70 0.27 -0.55 8.47 8.94 1mvgA6 GLN 41 HA 0.08 0.05 0.93 -0.75 4.36 4.65 1mvgA6 GLN 41 HB2 0.04 0.01 -0.09 -0.04 2.15 2.07 1mvgA6 GLN 41 HB3 0.03 -0.02 0.11 -0.04 2.02 2.10 1mvgA6 GLN 41 HG2 0.04 0.09 -0.11 -0.04 2.40 2.38 1mvgA6 GLN 41 HG3 0.04 -0.01 0.09 -0.04 2.39 2.47 1mvgA6 GLN 41 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 1mvgA6 GLN 41 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1mvgA6 GLN 42 H 0.10 0.11 0.23 -0.55 8.47 8.36 1mvgA6 GLN 42 HA 0.24 0.19 0.89 -0.75 4.36 4.92 1mvgA6 GLN 42 HB2 0.22 0.27 0.16 -0.04 2.15 2.75 1mvgA6 GLN 42 HB3 0.14 -0.05 0.16 -0.04 2.02 2.23 1mvgA6 GLN 42 HG2 0.17 -0.21 -0.03 -0.04 2.40 2.29 1mvgA6 GLN 42 HG3 0.36 0.10 0.15 -0.04 2.39 2.96 1mvgA6 GLN 42 HE21 0.35 0.47 -0.09 -0.04 6.97 7.66 1mvgA6 GLN 42 HE22 0.32 -0.08 -0.12 -0.04 7.69 7.78 1mvgA6 LYS 43 H 0.08 0.69 0.29 -0.55 8.42 8.93 1mvgA6 LYS 43 HA 0.04 0.11 0.65 -0.75 4.32 4.36 1mvgA6 LYS 43 HB2 0.02 -0.01 -0.23 -0.04 1.87 1.61 1mvgA6 LYS 43 HB3 -0.01 0.02 0.03 -0.04 1.79 1.79 1mvgA6 LYS 43 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.44 1mvgA6 LYS 43 HG3 0.01 0.00 0.11 -0.04 1.46 1.54 1mvgA6 LYS 43 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1mvgA6 LYS 43 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1mvgA6 LYS 43 HE2 0.02 -0.03 0.07 -0.04 2.99 3.01 1mvgA6 LYS 43 HE3 0.03 0.20 0.12 -0.04 2.99 3.31 1mvgA6 GLY 44 H 0.08 0.07 0.04 -0.55 8.43 8.07 1mvgA6 GLY 44 HA2 0.06 -0.04 0.40 -0.51 4.01 3.92 1mvgA6 GLY 44 HA3 0.02 0.14 0.35 -0.51 4.01 4.01 1mvgA6 ASP 45 H 0.06 0.09 0.15 -0.55 8.40 8.15 1mvgA6 ASP 45 HA -0.05 -0.02 0.33 -0.75 4.63 4.13 1mvgA6 ASP 45 HB2 -0.03 0.21 0.09 -0.04 2.71 2.94 1mvgA6 ASP 45 HB3 -0.03 -0.02 0.24 -0.04 2.70 2.85 1mvgA6 ASP 46 H -0.21 0.07 -0.58 -0.55 8.40 7.13 1mvgA6 ASP 46 HA -0.55 0.18 0.72 -0.75 4.63 4.22 1mvgA6 ASP 46 HB2 -0.14 0.08 -0.16 -0.04 2.71 2.44 1mvgA6 ASP 46 HB3 -0.11 0.09 -0.17 -0.04 2.70 2.46 1mvgA6 PHE 47 H -0.42 0.66 0.31 -0.55 8.34 8.33 1mvgA6 PHE 47 HA -0.07 0.11 0.72 -0.75 4.62 4.62 1mvgA6 PHE 47 HB2 -0.12 0.07 -0.19 -0.04 3.15 2.87 1mvgA6 PHE 47 HB3 -0.02 0.03 0.08 -0.04 3.06 3.11 1mvgA6 PHE 47 HD2 -0.02 -0.02 -0.08 -0.04 7.28 7.12 1mvgA6 PHE 47 HE2 0.10 -0.08 -0.18 -0.04 7.38 7.19 1mvgA6 PHE 47 HZ -0.39 -0.09 -0.21 -0.04 7.32 6.60 1mvgA6 VAL 48 H 0.02 0.61 0.32 -0.55 8.24 8.64 1mvgA6 VAL 48 HA -0.27 0.12 1.03 -0.75 4.13 4.25 1mvgA6 VAL 48 HB -0.08 -0.03 0.01 -0.04 2.12 1.98 1mvgA6 VAL 48 HG13 -0.01 0.01 0.05 -0.04 0.97 0.98 1mvgA6 VAL 48 HG23 -0.06 0.00 -0.19 -0.04 0.95 0.66 1mvgA6 VAL 49 H -0.24 0.69 0.37 -0.55 8.24 8.51 1mvgA6 VAL 49 HA -0.02 0.15 0.89 -0.75 4.13 4.40 1mvgA6 VAL 49 HB -0.01 0.05 0.12 -0.04 2.12 2.24 1mvgA6 VAL 49 HG13 0.07 -0.02 -0.22 -0.04 0.97 0.77 1mvgA6 VAL 49 HG23 -0.04 -0.01 -0.22 -0.04 0.95 0.64 1mvgA6 THR 50 H 0.03 0.70 0.36 -0.55 8.28 8.82 1mvgA6 THR 50 HA 0.03 0.18 1.01 -0.75 4.39 4.85 1mvgA6 THR 50 HB 0.03 0.04 0.08 -0.04 4.32 4.43 1mvgA6 THR 50 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.09 1mvgA6 SER 51 H 0.04 0.79 0.41 -0.55 8.46 9.15 1mvgA6 SER 51 HA 0.06 0.22 0.95 -0.75 4.49 4.97 1mvgA6 SER 51 HB2 0.06 -0.02 -0.12 -0.04 3.95 3.83 1mvgA6 SER 51 HB3 0.06 -0.04 0.04 -0.04 3.93 3.95 1mvgA6 LYS 52 H 0.05 0.71 0.26 -0.55 8.42 8.88 1mvgA6 LYS 52 HA 0.04 0.07 1.00 -0.75 4.32 4.67 1mvgA6 LYS 52 HB2 0.04 -0.01 0.18 -0.04 1.87 2.05 1mvgA6 LYS 52 HB3 0.03 0.01 0.04 -0.04 1.79 1.83 1mvgA6 LYS 52 HG2 0.03 0.01 -0.18 -0.04 1.46 1.28 1mvgA6 LYS 52 HG3 0.04 -0.00 -0.27 -0.04 1.46 1.19 1mvgA6 LYS 52 HD2 0.03 0.00 -0.06 -0.04 1.69 1.62 1mvgA6 LYS 52 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.60 1mvgA6 LYS 52 HE2 0.03 -0.01 -0.11 -0.04 2.99 2.85 1mvgA6 LYS 52 HE3 0.04 0.02 -0.16 -0.04 2.99 2.85 1mvgA6 THR 53 H 0.04 0.55 0.33 -0.55 8.28 8.65 1mvgA6 THR 53 HA 0.05 0.17 0.88 -0.75 4.39 4.73 1mvgA6 THR 53 HB 0.06 0.07 0.07 -0.04 4.32 4.48 1mvgA6 THR 53 HG23 0.07 0.02 -0.26 -0.04 1.22 1.01 1mvgA6 PRO 54 HA 0.02 0.10 0.52 -0.51 4.44 4.57 1mvgA6 PRO 54 HB2 0.02 0.03 0.10 -0.04 2.28 2.38 1mvgA6 PRO 54 HB3 0.02 0.01 0.11 -0.04 2.02 2.13 1mvgA6 PRO 54 HG2 0.03 0.19 0.04 -0.04 2.03 2.25 1mvgA6 PRO 54 HG3 0.03 0.01 0.03 -0.04 2.03 2.06 1mvgA6 PRO 54 HD2 0.05 0.14 0.19 -0.04 3.68 4.02 1mvgA6 PRO 54 HD3 0.04 0.13 0.13 -0.04 3.65 3.91 1mvgA6 ARG 55 H 0.03 0.06 -0.51 -0.55 8.46 7.49 1mvgA6 ARG 55 HA 0.01 0.16 0.69 -0.75 4.34 4.44 1mvgA6 ARG 55 HB2 0.01 -0.00 0.03 -0.04 1.90 1.90 1mvgA6 ARG 55 HB3 -0.00 -0.04 0.13 -0.04 1.80 1.84 1mvgA6 ARG 55 HG2 0.02 -0.00 -0.18 -0.04 1.67 1.46 1mvgA6 ARG 55 HG3 0.00 0.07 -0.04 -0.04 1.67 1.66 1mvgA6 ARG 55 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1mvgA6 ARG 55 HD3 -0.00 -0.07 0.02 -0.04 3.22 3.12 1mvgA6 GLN 56 H 0.02 0.29 -0.24 -0.55 8.47 7.99 1mvgA6 GLN 56 HA 0.01 0.03 0.23 -0.75 4.36 3.88 1mvgA6 GLN 56 HB2 0.01 -0.03 0.16 -0.04 2.15 2.24 1mvgA6 GLN 56 HB3 0.00 0.10 0.09 -0.04 2.02 2.17 1mvgA6 GLN 56 HG2 0.02 -0.06 -0.28 -0.04 2.40 2.04 1mvgA6 GLN 56 HG3 0.02 0.04 -0.45 -0.04 2.39 1.95 1mvgA6 GLN 56 HE21 -0.01 0.40 0.10 -0.04 6.97 7.43 1mvgA6 GLN 56 HE22 -0.01 -0.06 -0.13 -0.04 7.69 7.44 1mvgA6 THR 57 H 0.01 0.20 0.19 -0.55 8.28 8.13 1mvgA6 THR 57 HA 0.03 0.18 1.04 -0.75 4.39 4.89 1mvgA6 THR 57 HB 0.02 0.07 0.08 -0.04 4.32 4.45 1mvgA6 THR 57 HG23 0.02 -0.02 -0.00 -0.04 1.22 1.18 1mvgA6 VAL 58 H 0.03 0.74 0.35 -0.55 8.24 8.81 1mvgA6 VAL 58 HA 0.02 0.11 0.87 -0.75 4.13 4.38 1mvgA6 VAL 58 HB 0.05 -0.00 0.05 -0.04 2.12 2.18 1mvgA6 VAL 58 HG13 0.04 -0.03 -0.05 -0.04 0.97 0.89 1mvgA6 VAL 58 HG23 0.04 -0.00 -0.27 -0.04 0.95 0.67 1mvgA6 THR 59 H 0.02 0.23 0.22 -0.55 8.28 8.21 1mvgA6 THR 59 HA 0.02 0.24 0.88 -0.75 4.39 4.78 1mvgA6 THR 59 HB 0.01 -0.01 -0.13 -0.04 4.32 4.16 1mvgA6 THR 59 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 1mvgA6 ASN 60 H -0.01 0.78 0.37 -0.55 8.53 9.12 1mvgA6 ASN 60 HA 0.01 0.06 0.61 -0.75 4.76 4.68 1mvgA6 ASN 60 HB2 0.21 0.14 0.06 -0.04 2.88 3.25 1mvgA6 ASN 60 HB3 0.06 -0.05 0.17 -0.04 2.79 2.93 1mvgA6 ASN 60 HD21 0.12 0.02 0.13 -0.04 7.03 7.25 1mvgA6 ASN 60 HD22 0.19 0.01 -0.13 -0.04 7.74 7.77 1mvgA6 SER 61 H -0.03 0.26 0.27 -0.55 8.46 8.42 1mvgA6 SER 61 HA -0.58 0.23 1.10 -0.75 4.49 4.49 1mvgA6 SER 61 HB2 -0.12 -0.06 -0.02 -0.04 3.95 3.71 1mvgA6 SER 61 HB3 -0.08 -0.01 0.06 -0.04 3.93 3.86 1mvgA6 PHE 62 H -0.43 0.64 0.35 -0.55 8.34 8.35 1mvgA6 PHE 62 HA -0.06 0.07 0.64 -0.75 4.62 4.52 1mvgA6 PHE 62 HB2 -0.04 0.06 -0.09 -0.04 3.15 3.04 1mvgA6 PHE 62 HB3 -0.05 0.08 -0.07 -0.04 3.06 2.98 1mvgA6 PHE 62 HD2 0.06 0.05 -0.37 -0.04 7.28 6.98 1mvgA6 PHE 62 HE2 0.09 0.01 -0.20 -0.04 7.38 7.23 1mvgA6 PHE 62 HZ 0.09 -0.01 -0.16 -0.04 7.32 7.19 1mvgA6 THR 63 H 0.07 0.27 0.15 -0.55 8.28 8.21 1mvgA6 THR 63 HA -0.22 0.11 0.94 -0.75 4.39 4.47 1mvgA6 THR 63 HB -0.03 0.00 0.02 -0.04 4.32 4.28 1mvgA6 THR 63 HG23 -0.06 0.08 -0.02 -0.04 1.22 1.18 1mvgA6 LEU 64 H -0.16 0.56 0.26 -0.55 8.37 8.48 1mvgA6 LEU 64 HA 0.02 0.06 0.47 -0.75 4.35 4.15 1mvgA6 LEU 64 HB2 -0.01 0.07 0.22 -0.04 1.64 1.87 1mvgA6 LEU 64 HB3 0.06 -0.11 0.12 -0.04 1.64 1.66 1mvgA6 LEU 64 HG -0.20 0.09 -0.04 -0.04 1.64 1.45 1mvgA6 LEU 64 HD13 0.14 -0.02 0.03 -0.04 0.93 1.04 1mvgA6 LEU 64 HD23 0.12 -0.04 -0.16 -0.04 0.89 0.77 1mvgA6 GLY 65 H 0.10 0.34 0.51 -0.55 8.43 8.84 1mvgA6 GLY 65 HA2 0.06 0.01 0.36 -0.51 4.01 3.93 1mvgA6 GLY 65 HA3 0.03 0.00 0.48 -0.51 4.01 4.01 1mvgA6 LYS 66 H 0.04 0.39 0.01 -0.55 8.42 8.31 1mvgA6 LYS 66 HA 0.01 -0.00 0.64 -0.75 4.32 4.21 1mvgA6 LYS 66 HB2 -0.00 0.11 -0.56 -0.04 1.87 1.38 1mvgA6 LYS 66 HB3 0.01 0.00 -0.11 -0.04 1.79 1.65 1mvgA6 LYS 66 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.34 1mvgA6 LYS 66 HG3 0.00 0.02 0.08 -0.04 1.46 1.52 1mvgA6 LYS 66 HD2 -0.00 -0.03 0.17 -0.04 1.69 1.79 1mvgA6 LYS 66 HD3 -0.00 0.09 0.04 -0.04 1.68 1.75 1mvgA6 LYS 66 HE2 -0.01 -0.02 0.05 -0.04 2.99 2.97 1mvgA6 LYS 66 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95 1mvgA6 GLU 67 H 0.01 0.10 0.15 -0.55 8.60 8.31 1mvgA6 GLU 67 HA 0.00 0.05 0.59 -0.75 4.29 4.18 1mvgA6 GLU 67 HB2 -0.00 -0.00 0.05 -0.04 2.09 2.09 1mvgA6 GLU 67 HB3 0.00 -0.02 0.11 -0.04 1.99 2.04 1mvgA6 GLU 67 HG2 -0.00 0.00 0.03 -0.04 2.34 2.33 1mvgA6 GLU 67 HG3 0.00 -0.02 0.13 -0.04 2.34 2.41 1mvgA6 ALA 68 H -0.02 0.49 0.44 -0.55 8.40 8.77 1mvgA6 ALA 68 HA 0.02 0.06 0.65 -0.75 4.34 4.31 1mvgA6 ALA 68 HB3 0.07 0.06 0.09 -0.04 1.41 1.58 1mvgA6 ASP 69 H 0.01 0.19 0.23 -0.55 8.40 8.29 1mvgA6 ASP 69 HA -0.04 0.22 1.02 -0.75 4.63 5.07 1mvgA6 ASP 69 HB2 -0.02 0.05 0.09 -0.04 2.71 2.79 1mvgA6 ASP 69 HB3 -0.02 -0.03 0.11 -0.04 2.70 2.73 1mvgA6 ILE 70 H -0.10 0.47 0.18 -0.55 8.25 8.26 1mvgA6 ILE 70 HA 0.03 0.15 0.75 -0.75 4.18 4.37 1mvgA6 ILE 70 HB -0.26 -0.05 -0.15 -0.04 1.89 1.39 1mvgA6 ILE 70 HG12 0.07 0.13 -0.29 -0.04 1.49 1.36 1mvgA6 ILE 70 HG13 -0.18 0.01 -0.47 -0.04 1.21 0.53 1mvgA6 ILE 70 HG23 -0.08 0.00 -0.28 -0.04 0.93 0.53 1mvgA6 ILE 70 HD13 -0.82 -0.01 -0.22 -0.04 0.88 -0.20 1mvgA6 THR 71 H 0.02 0.23 -0.05 -0.55 8.28 7.93 1mvgA6 THR 71 HA -0.04 0.21 0.64 -0.75 4.39 4.45 1mvgA6 THR 71 HB 0.02 0.05 0.10 -0.04 4.32 4.45 1mvgA6 THR 71 HG23 0.00 -0.02 -0.18 -0.04 1.22 0.97 1mvgA6 THR 72 H -0.06 0.38 -0.02 -0.55 8.28 8.03 1mvgA6 THR 72 HA 0.07 0.09 0.53 -0.75 4.39 4.33 1mvgA6 THR 72 HB 0.09 0.02 -0.02 -0.04 4.32 4.37 1mvgA6 THR 72 HG23 0.18 0.01 -0.03 -0.04 1.22 1.34 1mvgA6 MET 73 H 0.00 0.05 -0.10 -0.55 8.47 7.88 1mvgA6 MET 73 HA 0.00 0.15 0.50 -0.75 4.52 4.41 1mvgA6 MET 73 HB2 -0.05 0.07 -0.08 -0.04 2.15 2.05 1mvgA6 MET 73 HB3 -0.10 0.06 0.07 -0.04 2.03 2.02 1mvgA6 MET 73 HG2 -0.13 0.08 0.01 -0.04 2.63 2.55 1mvgA6 MET 73 HG3 -0.06 -0.11 -0.54 -0.04 2.56 1.81 1mvgA6 MET 73 HE3 -0.01 -0.03 -0.30 -0.04 2.10 1.72 1mvgA6 ASP 74 H -0.00 0.12 -0.09 -0.55 8.40 7.88 1mvgA6 ASP 74 HA -0.02 0.04 0.29 -0.75 4.63 4.18 1mvgA6 ASP 74 HB2 -0.10 -0.06 -0.09 -0.04 2.71 2.42 1mvgA6 ASP 74 HB3 -0.07 0.19 0.10 -0.04 2.70 2.88 1mvgA6 GLY 75 H 0.00 0.03 -0.08 -0.55 8.43 7.84 1mvgA6 GLY 75 HA2 0.00 -0.01 0.22 -0.51 4.01 3.71 1mvgA6 GLY 75 HA3 -0.01 0.10 0.31 -0.51 4.01 3.90 1mvgA6 LYS 76 H -0.02 -0.12 -0.39 -0.55 8.42 7.33 1mvgA6 LYS 76 HA -0.02 0.13 0.77 -0.75 4.32 4.45 1mvgA6 LYS 76 HB2 -0.02 0.17 -0.24 -0.04 1.87 1.74 1mvgA6 LYS 76 HB3 -0.03 0.07 -0.05 -0.04 1.79 1.74 1mvgA6 LYS 76 HG2 -0.01 0.05 -0.06 -0.04 1.46 1.40 1mvgA6 LYS 76 HG3 -0.01 -0.05 0.10 -0.04 1.46 1.45 1mvgA6 LYS 76 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.61 1mvgA6 LYS 76 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1mvgA6 LYS 76 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.83 1mvgA6 LYS 76 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1mvgA6 LYS 77 H -0.02 0.16 0.14 -0.55 8.42 8.14 1mvgA6 LYS 77 HA -0.05 0.18 0.54 -0.75 4.32 4.22 1mvgA6 LYS 77 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.89 1mvgA6 LYS 77 HB3 -0.04 0.10 0.02 -0.04 1.79 1.82 1mvgA6 LYS 77 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.35 1mvgA6 LYS 77 HG3 -0.02 0.01 -0.23 -0.04 1.46 1.18 1mvgA6 LYS 77 HD2 -0.02 -0.15 -0.34 -0.04 1.69 1.14 1mvgA6 LYS 77 HD3 -0.01 0.03 0.01 -0.04 1.68 1.66 1mvgA6 LYS 77 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1mvgA6 LYS 77 HE3 -0.01 0.01 -0.10 -0.04 2.99 2.85 1mvgA6 LEU 78 H -0.12 0.67 0.40 -0.55 8.37 8.78 1mvgA6 LEU 78 HA -0.07 0.16 0.66 -0.75 4.35 4.35 1mvgA6 LEU 78 HB2 -0.22 -0.07 0.13 -0.04 1.64 1.44 1mvgA6 LEU 78 HB3 -0.18 0.07 -0.02 -0.04 1.64 1.47 1mvgA6 LEU 78 HG -0.33 -0.02 -0.10 -0.04 1.64 1.15 1mvgA6 LEU 78 HD13 -1.19 0.01 -0.19 -0.04 0.93 -0.48 1mvgA6 LEU 78 HD23 -0.40 0.00 -0.18 -0.04 0.89 0.28 1mvgA6 LYS 79 H -0.10 0.23 0.20 -0.55 8.42 8.19 1mvgA6 LYS 79 HA -0.08 0.26 0.97 -0.75 4.32 4.72 1mvgA6 LYS 79 HB2 -0.03 0.01 0.03 -0.04 1.87 1.85 1mvgA6 LYS 79 HB3 -0.03 0.05 -0.11 -0.04 1.79 1.66 1mvgA6 LYS 79 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 1mvgA6 LYS 79 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.36 1mvgA6 LYS 79 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 1mvgA6 LYS 79 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.60 1mvgA6 LYS 79 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1mvgA6 LYS 79 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1mvgA6 CYS 80 H -0.07 0.71 0.40 -0.55 8.50 9.00 1mvgA6 CYS 80 HA -0.01 0.09 0.47 -0.75 4.58 4.37 1mvgA6 CYS 80 HB2 0.00 -0.07 0.00 -0.04 2.97 2.86 1mvgA6 CYS 80 HB3 -0.03 0.12 -0.25 -0.04 2.97 2.77 1mvgA6 THR 81 H 0.02 0.17 0.09 -0.55 8.28 8.01 1mvgA6 THR 81 HA 0.01 0.37 0.83 -0.75 4.39 4.85 1mvgA6 THR 81 HB 0.02 -0.05 -0.08 -0.04 4.32 4.17 1mvgA6 THR 81 HG23 0.07 0.01 0.11 -0.04 1.22 1.37 1mvgA6 VAL 82 H -0.08 0.15 -0.18 -0.55 8.24 7.59 1mvgA6 VAL 82 HA -0.14 0.11 0.36 -0.75 4.13 3.70 1mvgA6 VAL 82 HB -0.27 -0.04 -0.04 -0.04 2.12 1.73 1mvgA6 VAL 82 HG13 -0.25 0.03 -0.14 -0.04 0.97 0.57 1mvgA6 VAL 82 HG23 -0.12 0.00 -0.16 -0.04 0.95 0.62 1mvgA6 HIS 83 H -0.41 0.49 0.41 -0.55 8.41 8.35 1mvgA6 HIS 83 HA 0.02 -0.08 0.84 -0.75 4.63 4.66 1mvgA6 HIS 83 HB2 0.02 0.05 0.12 -0.04 3.26 3.42 1mvgA6 HIS 83 HB3 0.01 0.05 0.05 -0.04 3.20 3.27 1mvgA6 HIS 83 HD2 0.02 0.02 -0.30 -0.04 6.97 6.67 1mvgA6 HIS 83 HE1 0.01 -0.14 -0.07 -0.04 7.75 7.51 1mvgA6 LEU 84 H 0.16 0.15 0.19 -0.55 8.37 8.32 1mvgA6 LEU 84 HA 0.14 0.10 0.58 -0.75 4.35 4.42 1mvgA6 LEU 84 HB2 0.21 -0.00 0.03 -0.04 1.64 1.84 1mvgA6 LEU 84 HB3 0.15 0.05 0.15 -0.04 1.64 1.94 1mvgA6 LEU 84 HG 0.14 0.09 -0.35 -0.04 1.64 1.48 1mvgA6 LEU 84 HD13 0.30 -0.03 -0.06 -0.04 0.93 1.10 1mvgA6 LEU 84 HD23 0.20 0.01 -0.03 -0.04 0.89 1.03 1mvgA6 ALA 85 H 0.11 0.53 0.33 -0.55 8.40 8.82 1mvgA6 ALA 85 HA 0.12 0.16 0.77 -0.75 4.34 4.63 1mvgA6 ALA 85 HB3 0.08 0.01 0.08 -0.04 1.41 1.53 1mvgA6 ASN 86 H 0.07 0.15 0.04 -0.55 8.53 8.25 1mvgA6 ASN 86 HA 0.05 0.08 0.49 -0.75 4.76 4.62 1mvgA6 ASN 86 HB2 0.04 0.17 -0.04 -0.04 2.88 3.01 1mvgA6 ASN 86 HB3 0.03 -0.02 0.04 -0.04 2.79 2.80 1mvgA6 ASN 86 HD21 0.03 0.03 0.08 -0.04 7.03 7.13 1mvgA6 ASN 86 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.69 1mvgA6 GLY 87 H 0.06 0.16 0.07 -0.55 8.43 8.18 1mvgA6 GLY 87 HA2 -0.08 0.02 0.34 -0.51 4.01 3.79 1mvgA6 GLY 87 HA3 -0.04 0.11 0.49 -0.51 4.01 4.06 1mvgA6 LYS 88 H 0.14 -0.04 -0.22 -0.55 8.42 7.75 1mvgA6 LYS 88 HA 0.21 0.12 0.73 -0.75 4.32 4.62 1mvgA6 LYS 88 HB2 0.02 0.10 -0.08 -0.04 1.87 1.87 1mvgA6 LYS 88 HB3 0.03 0.11 -0.13 -0.04 1.79 1.76 1mvgA6 LYS 88 HG2 0.05 -0.20 -0.11 -0.04 1.46 1.16 1mvgA6 LYS 88 HG3 0.02 0.01 -0.22 -0.04 1.46 1.24 1mvgA6 LYS 88 HD2 0.01 0.07 -0.08 -0.04 1.69 1.66 1mvgA6 LYS 88 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 1mvgA6 LYS 88 HE2 -0.01 -0.00 -0.12 -0.04 2.99 2.82 1mvgA6 LYS 88 HE3 -0.01 0.01 -0.12 -0.04 2.99 2.82 1mvgA6 LEU 89 H 0.07 0.64 0.34 -0.55 8.37 8.87 1mvgA6 LEU 89 HA -0.02 0.15 0.74 -0.75 4.35 4.46 1mvgA6 LEU 89 HB2 -0.14 -0.01 0.09 -0.04 1.64 1.54 1mvgA6 LEU 89 HB3 -0.10 0.02 -0.03 -0.04 1.64 1.49 1mvgA6 LEU 89 HG -0.32 -0.01 -0.05 -0.04 1.64 1.21 1mvgA6 LEU 89 HD13 -0.25 0.02 -0.22 -0.04 0.93 0.44 1mvgA6 LEU 89 HD23 -0.15 -0.02 -0.26 -0.04 0.89 0.42 1mvgA6 VAL 90 H -0.27 0.67 0.45 -0.55 8.24 8.54 1mvgA6 VAL 90 HA -0.13 0.08 0.87 -0.75 4.13 4.19 1mvgA6 VAL 90 HB -0.17 0.03 0.07 -0.04 2.12 2.02 1mvgA6 VAL 90 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1mvgA6 VAL 90 HG23 -0.01 0.00 -0.20 -0.04 0.95 0.70 1mvgA6 THR 91 H -0.08 0.26 0.16 -0.55 8.28 8.06 1mvgA6 THR 91 HA -0.04 0.14 0.47 -0.75 4.39 4.21 1mvgA6 THR 91 HB 0.06 -0.12 -0.07 -0.04 4.32 4.14 1mvgA6 THR 91 HG23 0.00 0.05 -0.14 -0.04 1.22 1.08 1mvgA6 LYS 92 H 0.07 0.26 0.19 -0.55 8.42 8.39 1mvgA6 LYS 92 HA 0.04 0.12 0.81 -0.75 4.32 4.54 1mvgA6 LYS 92 HB2 0.06 -0.01 0.03 -0.04 1.87 1.91 1mvgA6 LYS 92 HB3 0.03 0.04 -0.00 -0.04 1.79 1.82 1mvgA6 LYS 92 HG2 0.02 0.06 0.03 -0.04 1.46 1.52 1mvgA6 LYS 92 HG3 0.05 -0.07 -0.45 -0.04 1.46 0.94 1mvgA6 LYS 92 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 1mvgA6 LYS 92 HD3 0.05 -0.01 -0.08 -0.04 1.68 1.60 1mvgA6 LYS 92 HE2 0.02 0.01 -0.05 -0.04 2.99 2.92 1mvgA6 LYS 92 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.89 1mvgA6 SER 93 H 0.06 0.48 0.39 -0.55 8.46 8.85 1mvgA6 SER 93 HA 0.04 0.11 0.37 -0.75 4.49 4.25 1mvgA6 SER 93 HB2 0.05 0.10 0.23 -0.04 3.95 4.30 1mvgA6 SER 93 HB3 0.10 0.05 0.20 -0.04 3.93 4.24 1mvgA6 GLU 94 H 0.03 0.20 0.17 -0.55 8.60 8.45 1mvgA6 GLU 94 HA 0.01 0.15 0.56 -0.75 4.29 4.25 1mvgA6 GLU 94 HB2 0.01 0.02 0.11 -0.04 2.09 2.18 1mvgA6 GLU 94 HB3 -0.00 0.05 0.19 -0.04 1.99 2.19 1mvgA6 GLU 94 HG2 0.01 -0.06 0.03 -0.04 2.34 2.28 1mvgA6 GLU 94 HG3 0.00 0.04 0.03 -0.04 2.34 2.38 1mvgA6 LYS 95 H 0.06 -0.11 -0.43 -0.55 8.42 7.38 1mvgA6 LYS 95 HA -0.03 0.21 0.81 -0.75 4.32 4.55 1mvgA6 LYS 95 HB2 0.04 -0.07 -0.02 -0.04 1.87 1.78 1mvgA6 LYS 95 HB3 0.10 0.02 -0.02 -0.04 1.79 1.86 1mvgA6 LYS 95 HG2 -0.00 0.06 0.06 -0.04 1.46 1.53 1mvgA6 LYS 95 HG3 0.05 0.00 0.03 -0.04 1.46 1.50 1mvgA6 LYS 95 HD2 0.19 -0.02 0.02 -0.04 1.69 1.84 1mvgA6 LYS 95 HD3 -0.14 -0.01 0.17 -0.04 1.68 1.66 1mvgA6 LYS 95 HE2 0.12 -0.00 0.02 -0.04 2.99 3.09 1mvgA6 LYS 95 HE3 0.12 0.04 0.03 -0.04 2.99 3.14 1mvgA6 PHE 96 H 0.16 0.02 0.04 -0.55 8.34 8.01 1mvgA6 PHE 96 HA 0.05 0.18 0.71 -0.75 4.62 4.81 1mvgA6 PHE 96 HB2 0.14 0.03 -0.29 -0.04 3.15 2.98 1mvgA6 PHE 96 HB3 0.04 -0.05 -0.08 -0.04 3.06 2.93 1mvgA6 PHE 96 HD2 0.18 -0.08 -0.14 -0.04 7.28 7.19 1mvgA6 PHE 96 HE2 0.02 0.00 -0.11 -0.04 7.38 7.25 1mvgA6 PHE 96 HZ 0.01 -0.03 -0.08 -0.04 7.32 7.17 1mvgA6 SER 97 H -0.45 0.66 0.36 -0.55 8.46 8.48 1mvgA6 SER 97 HA 0.09 0.05 0.47 -0.75 4.49 4.34 1mvgA6 SER 97 HB2 -0.03 0.02 0.04 -0.04 3.95 3.94 1mvgA6 SER 97 HB3 -0.12 -0.03 0.03 -0.04 3.93 3.76 1mvgA6 HIS 98 H 0.06 0.27 -0.06 -0.55 8.41 8.14 1mvgA6 HIS 98 HA -0.10 0.21 0.83 -0.75 4.63 4.81 1mvgA6 HIS 98 HB2 0.27 0.02 -0.32 -0.04 3.26 3.19 1mvgA6 HIS 98 HB3 -0.02 -0.08 -0.03 -0.04 3.20 3.03 1mvgA6 HIS 98 HD2 -0.26 -0.07 -0.20 -0.04 6.97 6.39 1mvgA6 HIS 98 HE1 -0.03 0.02 -0.18 -0.04 7.75 7.52 1mvgA6 GLU 99 H -0.21 0.68 0.24 -0.55 8.60 8.76 1mvgA6 GLU 99 HA -0.15 0.23 0.91 -0.75 4.29 4.52 1mvgA6 GLU 99 HB2 -0.08 -0.07 -0.02 -0.04 2.09 1.87 1mvgA6 GLU 99 HB3 -0.11 0.01 0.12 -0.04 1.99 1.96 1mvgA6 GLU 99 HG2 -0.08 -0.01 -0.15 -0.04 2.34 2.07 1mvgA6 GLU 99 HG3 -0.07 0.12 0.16 -0.04 2.34 2.50 1mvgA6 GLN 100 H -0.14 0.61 0.29 -0.55 8.47 8.68 1mvgA6 GLN 100 HA -0.13 0.13 0.93 -0.75 4.36 4.53 1mvgA6 GLN 100 HB2 -0.18 0.09 0.01 -0.04 2.15 2.02 1mvgA6 GLN 100 HB3 -0.26 -0.01 -0.07 -0.04 2.02 1.65 1mvgA6 GLN 100 HG2 -0.33 -0.05 -0.18 -0.04 2.40 1.80 1mvgA6 GLN 100 HG3 -0.21 -0.01 -0.15 -0.04 2.39 1.97 1mvgA6 GLN 100 HE21 -0.63 0.02 -0.36 -0.04 6.97 5.96 1mvgA6 GLN 100 HE22 -0.76 0.01 -0.21 -0.04 7.69 6.69 1mvgA6 GLU 101 H -0.08 0.76 0.45 -0.55 8.60 9.19 1mvgA6 GLU 101 HA 0.04 0.08 0.99 -0.75 4.29 4.65 1mvgA6 GLU 101 HB2 -0.02 -0.03 0.01 -0.04 2.09 2.01 1mvgA6 GLU 101 HB3 -0.03 -0.01 0.20 -0.04 1.99 2.11 1mvgA6 GLU 101 HG2 -0.01 0.23 0.13 -0.04 2.34 2.65 1mvgA6 GLU 101 HG3 -0.01 -0.03 -0.00 -0.04 2.34 2.26 1mvgA6 VAL 102 H -0.03 0.42 0.31 -0.55 8.24 8.39 1mvgA6 VAL 102 HA -0.12 0.11 0.85 -0.75 4.13 4.21 1mvgA6 VAL 102 HB -0.12 -0.03 0.04 -0.04 2.12 1.97 1mvgA6 VAL 102 HG13 -0.27 -0.01 -0.16 -0.04 0.97 0.49 1mvgA6 VAL 102 HG23 -0.16 0.00 -0.28 -0.04 0.95 0.47 1mvgA6 LYS 103 H 0.10 0.42 0.12 -0.55 8.42 8.50 1mvgA6 LYS 103 HA -0.01 0.04 0.63 -0.75 4.32 4.23 1mvgA6 LYS 103 HB2 -0.01 0.03 -0.31 -0.04 1.87 1.54 1mvgA6 LYS 103 HB3 0.03 -0.00 0.05 -0.04 1.79 1.82 1mvgA6 LYS 103 HG2 -0.05 0.07 0.18 -0.04 1.46 1.63 1mvgA6 LYS 103 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.44 1mvgA6 LYS 103 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.55 1mvgA6 LYS 103 HD3 -0.00 -0.12 0.12 -0.04 1.68 1.63 1mvgA6 LYS 103 HE2 -0.02 0.01 0.05 -0.04 2.99 2.99 1mvgA6 LYS 103 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1mvgA6 GLY 104 H 0.05 0.17 0.12 -0.55 8.43 8.22 1mvgA6 GLY 104 HA2 0.03 0.05 0.41 -0.51 4.01 3.98 1mvgA6 GLY 104 HA3 0.04 0.05 0.40 -0.51 4.01 3.98 1mvgA6 ASN 105 H 0.07 0.24 0.42 -0.55 8.53 8.71 1mvgA6 ASN 105 HA -0.24 0.13 0.73 -0.75 4.76 4.63 1mvgA6 ASN 105 HB2 -0.05 0.02 0.11 -0.04 2.88 2.92 1mvgA6 ASN 105 HB3 -0.16 0.03 0.25 -0.04 2.79 2.87 1mvgA6 ASN 105 HD21 -0.03 -0.01 -0.07 -0.04 7.03 6.88 1mvgA6 ASN 105 HD22 -0.04 0.02 -0.10 -0.04 7.74 7.57 1mvgA6 GLU 106 H 0.27 0.54 0.23 -0.55 8.60 9.10 1mvgA6 GLU 106 HA 0.38 0.15 1.00 -0.75 4.29 5.08 1mvgA6 GLU 106 HB2 0.09 0.01 -0.14 -0.04 2.09 2.00 1mvgA6 GLU 106 HB3 0.11 -0.01 0.13 -0.04 1.99 2.17 1mvgA6 GLU 106 HG2 0.21 0.07 0.13 -0.04 2.34 2.70 1mvgA6 GLU 106 HG3 0.07 -0.04 0.01 -0.04 2.34 2.34 1mvgA6 MET 107 H 0.29 0.74 0.42 -0.55 8.47 9.37 1mvgA6 MET 107 HA -0.01 0.15 1.02 -0.75 4.52 4.92 1mvgA6 MET 107 HB2 -0.26 0.21 0.13 -0.04 2.15 2.19 1mvgA6 MET 107 HB3 -0.56 -0.11 -0.04 -0.04 2.03 1.28 1mvgA6 MET 107 HG2 -0.16 0.00 -0.14 -0.04 2.63 2.29 1mvgA6 MET 107 HG3 -0.10 -0.19 -0.10 -0.04 2.56 2.13 1mvgA6 MET 107 HE3 -1.39 0.01 -0.24 -0.04 2.10 0.44 1mvgA6 VAL 108 H -0.06 0.68 0.40 -0.55 8.24 8.71 1mvgA6 VAL 108 HA -0.08 0.13 0.99 -0.75 4.13 4.42 1mvgA6 VAL 108 HB -0.04 -0.05 0.17 -0.04 2.12 2.16 1mvgA6 VAL 108 HG13 -0.06 0.00 -0.05 -0.04 0.97 0.83 1mvgA6 VAL 108 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 1mvgA6 GLU 109 H -0.12 0.77 0.45 -0.55 8.60 9.14 1mvgA6 GLU 109 HA -0.15 0.08 1.06 -0.75 4.29 4.53 1mvgA6 GLU 109 HB2 -0.18 0.02 -0.03 -0.04 2.09 1.86 1mvgA6 GLU 109 HB3 -0.17 -0.01 -0.17 -0.04 1.99 1.59 1mvgA6 GLU 109 HG2 -0.14 0.04 -0.13 -0.04 2.34 2.06 1mvgA6 GLU 109 HG3 -0.14 -0.03 -0.14 -0.04 2.34 1.99 1mvgA6 THR 110 H -0.17 0.63 0.41 -0.55 8.28 8.60 1mvgA6 THR 110 HA -0.13 0.21 1.05 -0.75 4.39 4.76 1mvgA6 THR 110 HB -0.12 0.06 0.18 -0.04 4.32 4.41 1mvgA6 THR 110 HG23 -0.11 0.01 -0.07 -0.04 1.22 1.01 1mvgA6 ILE 111 H -0.17 0.64 0.36 -0.55 8.25 8.53 1mvgA6 ILE 111 HA -0.33 0.22 0.92 -0.75 4.18 4.25 1mvgA6 ILE 111 HB -0.26 -0.04 0.04 -0.04 1.89 1.59 1mvgA6 ILE 111 HG12 -0.15 -0.07 -0.36 -0.04 1.49 0.87 1mvgA6 ILE 111 HG13 -0.06 0.00 -0.12 -0.04 1.21 0.99 1mvgA6 ILE 111 HG23 -0.70 0.02 -0.04 -0.04 0.93 0.17 1mvgA6 ILE 111 HD13 -0.03 0.03 -0.04 -0.04 0.88 0.80 1mvgA6 THR 112 H -0.65 0.61 0.38 -0.55 8.28 8.07 1mvgA6 THR 112 HA -0.21 0.18 0.64 -0.75 4.39 4.25 1mvgA6 THR 112 HB -0.18 -0.09 0.05 -0.04 4.32 4.06 1mvgA6 THR 112 HG23 -0.07 0.02 -0.26 -0.04 1.22 0.87 1mvgA6 PHE 113 H -0.01 0.74 0.18 -0.55 8.34 8.70 1mvgA6 PHE 113 HA 0.11 0.17 0.84 -0.75 4.62 4.99 1mvgA6 PHE 113 HB2 0.14 0.02 0.03 -0.04 3.15 3.29 1mvgA6 PHE 113 HB3 0.14 -0.04 0.13 -0.04 3.06 3.24 1mvgA6 PHE 113 HD2 0.36 -0.06 0.01 -0.04 7.28 7.55 1mvgA6 PHE 113 HE2 0.11 0.01 -0.05 -0.04 7.38 7.41 1mvgA6 PHE 113 HZ 0.08 0.02 -0.01 -0.04 7.32 7.36 1mvgA6 GLY 114 H -0.12 0.48 -0.04 -0.55 8.43 8.20 1mvgA6 GLY 114 HA2 -0.11 -0.06 0.17 -0.51 4.01 3.49 1mvgA6 GLY 114 HA3 -0.23 0.10 0.32 -0.51 4.01 3.69 1mvgA6 GLY 115 H -0.06 0.03 -0.09 -0.55 8.43 7.77 1mvgA6 GLY 115 HA2 -0.03 -0.03 0.38 -0.51 4.01 3.82 1mvgA6 GLY 115 HA3 -0.03 0.20 0.72 -0.51 4.01 4.39 1mvgA6 VAL 116 H 0.07 0.74 0.10 -0.55 8.24 8.61 1mvgA6 VAL 116 HA 0.06 0.12 0.83 -0.75 4.13 4.38 1mvgA6 VAL 116 HB 0.32 0.04 0.01 -0.04 2.12 2.45 1mvgA6 VAL 116 HG13 0.15 -0.02 -0.21 -0.04 0.97 0.85 1mvgA6 VAL 116 HG23 0.15 0.04 -0.21 -0.04 0.95 0.89 1mvgA6 THR 117 H 0.02 0.21 0.18 -0.55 8.28 8.14 1mvgA6 THR 117 HA -0.08 0.14 1.00 -0.75 4.39 4.70 1mvgA6 THR 117 HB -0.02 -0.03 0.10 -0.04 4.32 4.33 1mvgA6 THR 117 HG23 -0.06 0.03 -0.08 -0.04 1.22 1.07 1mvgA6 LEU 118 H -0.12 0.73 0.41 -0.55 8.37 8.84 1mvgA6 LEU 118 HA -0.01 0.26 0.98 -0.75 4.35 4.83 1mvgA6 LEU 118 HB2 -0.14 -0.12 0.13 -0.04 1.64 1.46 1mvgA6 LEU 118 HB3 -0.00 0.08 0.08 -0.04 1.64 1.76 1mvgA6 LEU 118 HG 0.05 0.03 -0.13 -0.04 1.64 1.55 1mvgA6 LEU 118 HD13 -0.27 -0.04 -0.35 -0.04 0.93 0.23 1mvgA6 LEU 118 HD23 -0.32 -0.02 -0.07 -0.04 0.89 0.44 1mvgA6 ILE 119 H -0.05 0.69 0.47 -0.55 8.25 8.82 1mvgA6 ILE 119 HA -0.10 0.20 0.98 -0.75 4.18 4.51 1mvgA6 ILE 119 HB -0.08 0.02 0.14 -0.04 1.89 1.92 1mvgA6 ILE 119 HG12 -0.04 -0.02 -0.03 -0.04 1.49 1.36 1mvgA6 ILE 119 HG13 -0.05 0.08 0.15 -0.04 1.21 1.36 1mvgA6 ILE 119 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.69 1mvgA6 ILE 119 HD13 -0.06 -0.02 -0.15 -0.04 0.88 0.61 1mvgA6 ARG 120 H -0.13 0.72 0.45 -0.55 8.46 8.94 1mvgA6 ARG 120 HA -0.19 0.02 0.57 -0.75 4.34 3.99 1mvgA6 ARG 120 HB2 -0.24 0.15 0.29 -0.04 1.90 2.05 1mvgA6 ARG 120 HB3 -0.23 0.02 0.07 -0.04 1.80 1.61 1mvgA6 ARG 120 HG2 -0.15 -0.00 -0.13 -0.04 1.67 1.35 1mvgA6 ARG 120 HG3 -0.17 -0.02 -0.16 -0.04 1.67 1.27 1mvgA6 ARG 120 HD2 -0.25 -0.01 -0.16 -0.04 3.22 2.76 1mvgA6 ARG 120 HD3 -0.12 -0.03 -0.16 -0.04 3.22 2.88 1mvgA6 ARG 121 H -0.34 0.73 0.43 -0.55 8.46 8.72 1mvgA6 ARG 121 HA -0.18 0.12 1.00 -0.75 4.34 4.52 1mvgA6 ARG 121 HB2 -1.02 -0.10 0.14 -0.04 1.90 0.88 1mvgA6 ARG 121 HB3 -0.23 0.19 0.21 -0.04 1.80 1.93 1mvgA6 ARG 121 HG2 -0.06 0.02 0.00 -0.04 1.67 1.59 1mvgA6 ARG 121 HG3 -0.13 0.04 -0.04 -0.04 1.67 1.49 1mvgA6 ARG 121 HD2 -0.20 -0.12 -0.30 -0.04 3.22 2.56 1mvgA6 ARG 121 HD3 -0.21 -0.00 -0.08 -0.04 3.22 2.88 1mvgA6 SER 122 H 0.01 0.50 0.30 -0.55 8.46 8.72 1mvgA6 SER 122 HA 0.22 0.13 0.92 -0.75 4.49 5.01 1mvgA6 SER 122 HB2 0.08 -0.02 -0.15 -0.04 3.95 3.82 1mvgA6 SER 122 HB3 0.21 -0.00 -0.34 -0.04 3.93 3.75 1mvgA6 LYS 123 H 0.36 0.72 0.30 -0.55 8.42 9.24 1mvgA6 LYS 123 HA 0.35 0.11 1.03 -0.75 4.32 5.05 1mvgA6 LYS 123 HB2 0.00 -0.07 0.02 -0.04 1.87 1.78 1mvgA6 LYS 123 HB3 0.08 0.05 0.13 -0.04 1.79 2.01 1mvgA6 LYS 123 HG2 -0.05 0.23 0.05 -0.04 1.46 1.66 1mvgA6 LYS 123 HG3 -0.02 0.08 0.26 -0.04 1.46 1.74 1mvgA6 LYS 123 HD2 -0.21 -0.06 0.04 -0.04 1.69 1.41 1mvgA6 LYS 123 HD3 -0.10 -0.01 0.02 -0.04 1.68 1.55 1mvgA6 LYS 123 HE2 -0.09 -0.03 0.06 -0.04 2.99 2.89 1mvgA6 LYS 123 HE3 -0.10 -0.06 0.03 -0.04 2.99 2.82 1mvgA6 ARG 124 H -0.15 0.55 0.22 -0.55 8.46 8.52 1mvgA6 ARG 124 HA -0.95 0.12 0.62 -0.75 4.34 3.38 1mvgA6 ARG 124 HB2 -1.80 -0.07 0.09 -0.04 1.90 0.08 1mvgA6 ARG 124 HB3 -0.53 -0.02 0.23 -0.04 1.80 1.44 1mvgA6 ARG 124 HG2 -0.50 -0.07 -0.04 -0.04 1.67 1.02 1mvgA6 ARG 124 HG3 -1.16 0.12 0.18 -0.04 1.67 0.77 1mvgA6 ARG 124 HD2 -0.37 -0.02 0.09 -0.04 3.22 2.88 1mvgA6 ARG 124 HD3 -0.34 -0.05 0.06 -0.04 3.22 2.85 1mvgA6 VAL 125 H -0.37 0.72 0.26 -0.55 8.24 8.30 1mvgA6 VAL 125 HA -0.13 0.18 0.56 -0.75 4.13 3.98 1mvgA6 VAL 125 HB -0.06 -0.01 -0.07 -0.04 2.12 1.94 1mvgA6 VAL 125 HG13 -0.04 -0.00 0.02 -0.04 0.97 0.90 1mvgA6 VAL 125 HG23 -0.02 0.04 -0.19 -0.04 0.95 0.74