============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 12 0.900 9.214 -22.523 -1.603 -99.200 -91.000 TYR 14 0.840 17.774 -25.254 7.110 -99.200 -91.000 TYR 20 0.840 19.618 -10.510 12.804 -99.200 -91.000 PHE 41 1.000 13.626 -9.164 2.600 -99.200 -91.000 PHE 45 1.000 25.012 -14.366 1.996 -99.200 -91.000 PHE 48 1.000 29.464 -11.036 14.430 -99.200 -91.000 TYR 54 0.840 26.250 -1.270 9.334 -99.200 -91.000 TYR 59 0.840 23.254 -6.716 -3.201 -99.200 -91.000 TYR 63 0.840 9.604 -1.917 -10.656 -99.200 -91.000 TYR 68 0.840 22.225 7.254 -17.958 -99.200 -91.000 HIS 82 0.900 17.201 -2.586 20.566 -99.200 -91.000 HIS 84 0.900 22.946 -7.837 25.675 -99.200 -91.000 TYR 106 0.840 4.632 -5.799 8.616 -99.200 -91.000 PHE 107 1.000 5.281 0.705 5.696 -99.200 -91.000 TYR 112 0.840 9.646 0.616 16.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1hA6 MET 1 HA 0.00 -0.10 0.14 -0.75 4.52 3.82 1j1hA6 MET 1 HB2 -0.01 0.00 -0.01 -0.04 2.15 2.09 1j1hA6 MET 1 HB3 0.00 -0.06 0.05 -0.04 2.03 1.98 1j1hA6 MET 1 HG2 0.00 -0.02 0.05 -0.04 2.63 2.62 1j1hA6 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.53 1j1hA6 MET 1 HE3 0.01 -0.00 0.03 -0.04 2.10 2.09 1j1hA6 ALA 2 H 0.01 -0.04 0.08 -0.55 8.40 7.91 1j1hA6 ALA 2 HA 0.00 -0.07 0.41 -0.75 4.34 3.93 1j1hA6 ALA 2 HB3 0.01 -0.04 0.01 -0.04 1.41 1.35 1j1hA6 PRO 3 HA -0.04 0.35 0.58 -0.51 4.44 4.82 1j1hA6 PRO 3 HB2 0.05 -0.11 0.23 -0.04 2.28 2.40 1j1hA6 PRO 3 HB3 0.05 -0.04 0.16 -0.04 2.02 2.14 1j1hA6 PRO 3 HG2 0.05 0.08 0.05 -0.04 2.03 2.16 1j1hA6 PRO 3 HG3 0.05 -0.05 0.10 -0.04 2.03 2.08 1j1hA6 PRO 3 HD2 0.01 0.10 0.21 -0.04 3.68 3.96 1j1hA6 PRO 3 HD3 0.01 -0.11 0.22 -0.04 3.65 3.73 1j1hA6 VAL 4 H 0.02 -0.11 0.17 -0.55 8.24 7.77 1j1hA6 VAL 4 HA -0.06 0.14 0.35 -0.75 4.13 3.80 1j1hA6 VAL 4 HB 0.03 -0.02 0.06 -0.04 2.12 2.15 1j1hA6 VAL 4 HG13 0.08 -0.05 -0.22 -0.04 0.97 0.74 1j1hA6 VAL 4 HG23 0.11 -0.01 0.18 -0.04 0.95 1.19 1j1hA6 LEU 5 H -0.32 -0.05 0.15 -0.55 8.37 7.60 1j1hA6 LEU 5 HA -0.28 0.22 0.67 -0.75 4.35 4.21 1j1hA6 LEU 5 HB2 -2.66 -0.10 0.07 -0.04 1.64 -1.10 1j1hA6 LEU 5 HB3 -0.94 -0.05 0.25 -0.04 1.64 0.86 1j1hA6 LEU 5 HG -0.69 -0.02 -0.02 -0.04 1.64 0.87 1j1hA6 LEU 5 HD13 -0.21 0.00 -0.06 -0.04 0.93 0.61 1j1hA6 LEU 5 HD23 -0.41 -0.02 -0.00 -0.04 0.89 0.42 1j1hA6 GLU 6 H -0.19 0.18 0.28 -0.55 8.60 8.32 1j1hA6 GLU 6 HA 0.05 0.14 0.89 -0.75 4.29 4.61 1j1hA6 GLU 6 HB2 -0.01 0.02 -0.00 -0.04 2.09 2.06 1j1hA6 GLU 6 HB3 0.03 -0.03 -0.11 -0.04 1.99 1.83 1j1hA6 GLU 6 HG2 0.04 0.06 0.13 -0.04 2.34 2.52 1j1hA6 GLU 6 HG3 0.02 0.07 -0.11 -0.04 2.34 2.27 1j1hA6 ASN 7 H 0.10 0.10 0.11 -0.55 8.53 8.30 1j1hA6 ASN 7 HA 0.17 0.12 0.66 -0.75 4.76 4.95 1j1hA6 ASN 7 HB2 0.05 -0.18 0.09 -0.04 2.88 2.80 1j1hA6 ASN 7 HB3 0.09 -0.03 -0.33 -0.04 2.79 2.47 1j1hA6 ASN 7 HD21 0.03 -0.17 0.08 -0.04 7.03 6.93 1j1hA6 ASN 7 HD22 0.02 0.11 0.05 -0.04 7.74 7.88 1j1hA6 ARG 8 H 0.14 0.55 0.38 -0.55 8.46 8.98 1j1hA6 ARG 8 HA 0.08 0.12 0.48 -0.75 4.34 4.27 1j1hA6 ARG 8 HB2 0.08 0.06 0.13 -0.04 1.90 2.13 1j1hA6 ARG 8 HB3 0.10 0.10 0.22 -0.04 1.80 2.19 1j1hA6 ARG 8 HG2 0.12 0.01 -0.10 -0.04 1.67 1.67 1j1hA6 ARG 8 HG3 0.21 -0.08 -0.03 -0.04 1.67 1.74 1j1hA6 ARG 8 HD2 0.23 0.01 -0.00 -0.04 3.22 3.41 1j1hA6 ARG 8 HD3 0.07 -0.00 0.02 -0.04 3.22 3.27 1j1hA6 ARG 9 H 0.07 0.15 0.03 -0.55 8.46 8.16 1j1hA6 ARG 9 HA 0.04 0.16 0.44 -0.75 4.34 4.23 1j1hA6 ARG 9 HB2 -0.01 0.01 0.15 -0.04 1.90 2.01 1j1hA6 ARG 9 HB3 -0.01 -0.06 0.12 -0.04 1.80 1.81 1j1hA6 ARG 9 HG2 0.00 0.05 -0.50 -0.04 1.67 1.18 1j1hA6 ARG 9 HG3 -0.00 0.07 -0.07 -0.04 1.67 1.63 1j1hA6 ARG 9 HD2 -0.12 -0.07 -0.01 -0.04 3.22 2.98 1j1hA6 ARG 9 HD3 -0.11 0.08 -0.07 -0.04 3.22 3.07 1j1hA6 ALA 10 H 0.05 0.04 -0.27 -0.55 8.40 7.68 1j1hA6 ALA 10 HA 0.10 0.08 0.82 -0.75 4.34 4.59 1j1hA6 ALA 10 HB3 0.04 -0.01 -0.02 -0.04 1.41 1.38 1j1hA6 ARG 11 H 0.05 0.18 -0.04 -0.55 8.46 8.11 1j1hA6 ARG 11 HA 0.02 0.08 0.42 -0.75 4.34 4.11 1j1hA6 ARG 11 HB2 0.02 -0.07 0.10 -0.04 1.90 1.91 1j1hA6 ARG 11 HB3 0.04 0.28 0.20 -0.04 1.80 2.27 1j1hA6 ARG 11 HG2 -0.01 0.04 -0.36 -0.04 1.67 1.29 1j1hA6 ARG 11 HG3 -0.00 -0.00 0.02 -0.04 1.67 1.65 1j1hA6 ARG 11 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1j1hA6 ARG 11 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.12 1j1hA6 HIS 12 H 0.13 0.08 -0.43 -0.55 8.41 7.65 1j1hA6 HIS 12 HA 0.00 0.11 0.71 -0.75 4.63 4.70 1j1hA6 HIS 12 HB2 0.02 -0.11 0.14 -0.04 3.26 3.27 1j1hA6 HIS 12 HB3 0.02 0.02 0.07 -0.04 3.20 3.27 1j1hA6 HIS 12 HD2 0.01 -0.04 -0.02 -0.04 6.97 6.88 1j1hA6 HIS 12 HE1 0.00 -0.02 0.02 -0.04 7.75 7.71 1j1hA6 ASP 13 H 0.09 0.10 -0.20 -0.55 8.40 7.84 1j1hA6 ASP 13 HA -0.02 0.18 0.97 -0.75 4.63 5.00 1j1hA6 ASP 13 HB2 -0.00 -0.07 0.18 -0.04 2.71 2.77 1j1hA6 ASP 13 HB3 0.04 -0.06 -0.01 -0.04 2.70 2.63 1j1hA6 TYR 14 H 0.10 0.17 0.41 -0.55 8.29 8.41 1j1hA6 TYR 14 HA -0.02 0.20 0.91 -0.75 4.56 4.89 1j1hA6 TYR 14 HB2 -0.03 0.02 -0.29 -0.04 3.06 2.72 1j1hA6 TYR 14 HB3 -0.04 -0.14 -0.13 -0.04 2.98 2.64 1j1hA6 TYR 14 HD2 -0.03 0.01 -0.17 -0.04 7.15 6.91 1j1hA6 TYR 14 HE2 -0.03 0.01 0.20 -0.04 6.85 7.00 1j1hA6 GLU 15 H -1.48 0.15 0.14 -0.55 8.60 6.86 1j1hA6 GLU 15 HA -0.12 0.09 0.53 -0.75 4.29 4.04 1j1hA6 GLU 15 HB2 -0.27 0.04 0.07 -0.04 2.09 1.88 1j1hA6 GLU 15 HB3 -0.53 -0.01 0.15 -0.04 1.99 1.56 1j1hA6 GLU 15 HG2 -0.05 -0.02 -0.38 -0.04 2.34 1.85 1j1hA6 GLU 15 HG3 -0.07 -0.02 -0.03 -0.04 2.34 2.18 1j1hA6 ILE 16 H 0.01 0.13 0.10 -0.55 8.25 7.93 1j1hA6 ILE 16 HA 0.16 0.17 0.73 -0.75 4.18 4.48 1j1hA6 ILE 16 HB 0.01 -0.01 0.10 -0.04 1.89 1.94 1j1hA6 ILE 16 HG12 0.07 0.10 -0.26 -0.04 1.49 1.36 1j1hA6 ILE 16 HG13 -0.00 -0.12 -0.10 -0.04 1.21 0.95 1j1hA6 ILE 16 HG23 -0.03 -0.04 -0.19 -0.04 0.93 0.63 1j1hA6 ILE 16 HD13 0.06 0.03 -0.74 -0.04 0.88 0.19 1j1hA6 LEU 17 H 0.09 0.47 0.40 -0.55 8.37 8.79 1j1hA6 LEU 17 HA 0.03 0.05 0.41 -0.75 4.35 4.09 1j1hA6 LEU 17 HB2 0.05 -0.01 0.18 -0.04 1.64 1.81 1j1hA6 LEU 17 HB3 -0.01 -0.19 0.13 -0.04 1.64 1.53 1j1hA6 LEU 17 HG 0.05 0.03 0.03 -0.04 1.64 1.72 1j1hA6 LEU 17 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1j1hA6 LEU 17 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.77 1j1hA6 GLU 18 H -0.03 0.08 0.17 -0.55 8.60 8.28 1j1hA6 GLU 18 HA -0.02 0.22 0.89 -0.75 4.29 4.63 1j1hA6 GLU 18 HB2 -0.03 -0.06 0.07 -0.04 2.09 2.03 1j1hA6 GLU 18 HB3 -0.05 0.04 0.14 -0.04 1.99 2.07 1j1hA6 GLU 18 HG2 -0.02 0.15 0.23 -0.04 2.34 2.66 1j1hA6 GLU 18 HG3 -0.01 -0.08 0.13 -0.04 2.34 2.34 1j1hA6 THR 19 H -0.02 0.22 0.19 -0.55 8.28 8.11 1j1hA6 THR 19 HA -0.16 0.34 0.98 -0.75 4.39 4.80 1j1hA6 THR 19 HB -0.06 0.02 0.13 -0.04 4.32 4.37 1j1hA6 THR 19 HG23 -0.04 -0.00 -0.32 -0.04 1.22 0.82 1j1hA6 TYR 20 H -0.22 0.22 0.31 -0.55 8.29 8.06 1j1hA6 TYR 20 HA 0.01 0.16 0.72 -0.75 4.56 4.70 1j1hA6 TYR 20 HB2 0.03 -0.03 -0.06 -0.04 3.06 2.96 1j1hA6 TYR 20 HB3 0.01 0.04 -0.14 -0.04 2.98 2.85 1j1hA6 TYR 20 HD2 0.02 0.00 -0.53 -0.04 7.15 6.60 1j1hA6 TYR 20 HE2 0.01 0.00 -0.30 -0.04 6.85 6.53 1j1hA6 GLU 21 H 0.18 0.16 0.12 -0.55 8.60 8.52 1j1hA6 GLU 21 HA 0.17 0.34 1.04 -0.75 4.29 5.09 1j1hA6 GLU 21 HB2 0.07 -0.05 0.07 -0.04 2.09 2.13 1j1hA6 GLU 21 HB3 0.05 -0.02 0.10 -0.04 1.99 2.07 1j1hA6 GLU 21 HG2 0.08 0.10 0.09 -0.04 2.34 2.56 1j1hA6 GLU 21 HG3 0.06 0.01 0.04 -0.04 2.34 2.42 1j1hA6 ALA 22 H 0.16 0.36 0.16 -0.55 8.40 8.54 1j1hA6 ALA 22 HA 0.02 0.14 1.00 -0.75 4.34 4.74 1j1hA6 ALA 22 HB3 0.02 0.00 -0.15 -0.04 1.41 1.24 1j1hA6 GLY 23 H 0.02 0.58 0.29 -0.55 8.43 8.78 1j1hA6 GLY 23 HA2 -0.03 0.20 1.00 -0.51 4.01 4.68 1j1hA6 GLY 23 HA3 -0.07 -0.00 0.40 -0.51 4.01 3.82 1j1hA6 ILE 24 H -0.00 0.60 0.23 -0.55 8.25 8.53 1j1hA6 ILE 24 HA -0.03 0.04 0.92 -0.75 4.18 4.36 1j1hA6 ILE 24 HB 0.06 0.10 0.16 -0.04 1.89 2.17 1j1hA6 ILE 24 HG12 0.08 0.02 -0.05 -0.04 1.49 1.49 1j1hA6 ILE 24 HG13 0.03 -0.04 0.03 -0.04 1.21 1.20 1j1hA6 ILE 24 HG23 0.05 0.03 -0.18 -0.04 0.93 0.78 1j1hA6 ILE 24 HD13 0.00 0.08 -0.46 -0.04 0.88 0.46 1j1hA6 ALA 25 H -0.05 0.13 0.19 -0.55 8.40 8.12 1j1hA6 ALA 25 HA -0.03 0.12 0.47 -0.75 4.34 4.15 1j1hA6 ALA 25 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.44 1j1hA6 LEU 26 H 0.04 0.10 0.15 -0.55 8.37 8.12 1j1hA6 LEU 26 HA 0.04 0.17 0.89 -0.75 4.35 4.70 1j1hA6 LEU 26 HB2 0.07 0.04 -0.18 -0.04 1.64 1.53 1j1hA6 LEU 26 HB3 0.08 0.06 -0.16 -0.04 1.64 1.57 1j1hA6 LEU 26 HG 0.10 -0.05 0.11 -0.04 1.64 1.76 1j1hA6 LEU 26 HD13 0.28 -0.08 -0.25 -0.04 0.93 0.84 1j1hA6 LEU 26 HD23 0.09 -0.02 -0.32 -0.04 0.89 0.60 1j1hA6 LYS 27 H 0.03 0.08 0.12 -0.55 8.42 8.09 1j1hA6 LYS 27 HA 0.02 0.23 0.53 -0.75 4.32 4.35 1j1hA6 LYS 27 HB2 0.02 0.11 0.12 -0.04 1.87 2.07 1j1hA6 LYS 27 HB3 0.01 -0.16 0.10 -0.04 1.79 1.70 1j1hA6 LYS 27 HG2 0.01 -0.02 0.13 -0.04 1.46 1.54 1j1hA6 LYS 27 HG3 0.01 0.02 0.21 -0.04 1.46 1.66 1j1hA6 LYS 27 HD2 0.01 0.05 0.04 -0.04 1.69 1.75 1j1hA6 LYS 27 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1j1hA6 LYS 27 HE2 0.01 0.06 0.02 -0.04 2.99 3.03 1j1hA6 LYS 27 HE3 0.01 -0.05 0.04 -0.04 2.99 2.94 1j1hA6 GLY 28 H 0.02 0.20 0.17 -0.55 8.43 8.27 1j1hA6 GLY 28 HA2 0.03 0.17 0.44 -0.51 4.01 4.14 1j1hA6 GLY 28 HA3 0.02 0.09 0.38 -0.51 4.01 3.98 1j1hA6 THR 29 H 0.01 0.12 -0.07 -0.55 8.28 7.78 1j1hA6 THR 29 HA -0.01 0.20 0.67 -0.75 4.39 4.50 1j1hA6 THR 29 HB -0.01 0.04 0.10 -0.04 4.32 4.41 1j1hA6 THR 29 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.18 1j1hA6 GLU 30 H 0.01 0.07 -0.62 -0.55 8.60 7.51 1j1hA6 GLU 30 HA -0.02 0.08 0.33 -0.75 4.29 3.93 1j1hA6 GLU 30 HB2 0.03 0.20 0.07 -0.04 2.09 2.35 1j1hA6 GLU 30 HB3 0.03 0.10 -0.05 -0.04 1.99 2.03 1j1hA6 GLU 30 HG2 0.01 -0.00 0.04 -0.04 2.34 2.35 1j1hA6 GLU 30 HG3 0.02 0.06 0.12 -0.04 2.34 2.50 1j1hA6 VAL 31 H 0.00 0.31 -0.63 -0.55 8.24 7.37 1j1hA6 VAL 31 HA -0.18 0.03 0.33 -0.75 4.13 3.56 1j1hA6 VAL 31 HB 0.05 0.18 0.07 -0.04 2.12 2.38 1j1hA6 VAL 31 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.76 1j1hA6 VAL 31 HG23 0.35 -0.02 -0.15 -0.04 0.95 1.09 1j1hA6 LYS 32 H -0.08 0.21 -0.27 -0.55 8.42 7.73 1j1hA6 LYS 32 HA -0.15 0.13 0.47 -0.75 4.32 4.01 1j1hA6 LYS 32 HB2 -0.05 -0.01 0.16 -0.04 1.87 1.93 1j1hA6 LYS 32 HB3 -0.06 0.07 -0.04 -0.04 1.79 1.72 1j1hA6 LYS 32 HG2 -0.04 0.06 0.01 -0.04 1.46 1.45 1j1hA6 LYS 32 HG3 -0.05 -0.05 -0.02 -0.04 1.46 1.30 1j1hA6 LYS 32 HD2 -0.02 -0.02 0.05 -0.04 1.69 1.66 1j1hA6 LYS 32 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1j1hA6 LYS 32 HE2 -0.02 -0.02 0.05 -0.04 2.99 2.96 1j1hA6 LYS 32 HE3 -0.01 -0.09 0.03 -0.04 2.99 2.88 1j1hA6 SER 33 H -0.08 0.41 -0.08 -0.55 8.46 8.17 1j1hA6 SER 33 HA -0.05 0.20 0.25 -0.75 4.49 4.14 1j1hA6 SER 33 HB2 -0.02 -0.00 -0.01 -0.04 3.95 3.88 1j1hA6 SER 33 HB3 -0.03 -0.00 0.02 -0.04 3.93 3.88 1j1hA6 LEU 34 H -0.15 0.54 -0.28 -0.55 8.37 7.93 1j1hA6 LEU 34 HA -0.06 0.02 0.40 -0.75 4.35 3.96 1j1hA6 LEU 34 HB2 -0.04 0.05 0.05 -0.04 1.64 1.66 1j1hA6 LEU 34 HB3 -0.26 -0.08 0.01 -0.04 1.64 1.26 1j1hA6 LEU 34 HG 0.19 -0.10 -0.10 -0.04 1.64 1.58 1j1hA6 LEU 34 HD13 0.06 0.02 -0.17 -0.04 0.93 0.80 1j1hA6 LEU 34 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.81 1j1hA6 ARG 35 H -0.59 0.44 -0.27 -0.55 8.46 7.48 1j1hA6 ARG 35 HA -0.41 -0.10 0.45 -0.75 4.34 3.52 1j1hA6 ARG 35 HB2 -1.52 -0.18 0.07 -0.04 1.90 0.24 1j1hA6 ARG 35 HB3 -0.64 0.30 0.19 -0.04 1.80 1.61 1j1hA6 ARG 35 HG2 -0.17 0.19 -0.39 -0.04 1.67 1.26 1j1hA6 ARG 35 HG3 -0.11 -0.09 0.00 -0.04 1.67 1.43 1j1hA6 ARG 35 HD2 0.02 -0.11 -0.01 -0.04 3.22 3.07 1j1hA6 ARG 35 HD3 -0.09 -0.02 -0.05 -0.04 3.22 3.02 1j1hA6 ALA 36 H -0.20 -0.04 -0.80 -0.55 8.40 6.81 1j1hA6 ALA 36 HA -0.06 0.46 0.82 -0.75 4.34 4.81 1j1hA6 ALA 36 HB3 -0.05 -0.12 0.09 -0.04 1.41 1.28 1j1hA6 GLY 37 H -0.10 0.11 -0.85 -0.55 8.43 7.04 1j1hA6 GLY 37 HA2 -0.02 -0.13 0.50 -0.51 4.01 3.85 1j1hA6 GLY 37 HA3 -0.04 -0.15 0.26 -0.51 4.01 3.57 1j1hA6 LYS 38 H -0.01 0.15 0.18 -0.55 8.42 8.18 1j1hA6 LYS 38 HA -0.03 0.15 0.90 -0.75 4.32 4.58 1j1hA6 LYS 38 HB2 -0.00 0.06 0.18 -0.04 1.87 2.07 1j1hA6 LYS 38 HB3 -0.12 0.34 0.36 -0.04 1.79 2.34 1j1hA6 LYS 38 HG2 -0.05 -0.05 0.05 -0.04 1.46 1.38 1j1hA6 LYS 38 HG3 -0.04 -0.09 0.02 -0.04 1.46 1.31 1j1hA6 LYS 38 HD2 -0.02 -0.02 0.08 -0.04 1.69 1.70 1j1hA6 LYS 38 HD3 0.02 0.12 -0.08 -0.04 1.68 1.70 1j1hA6 LYS 38 HE2 0.06 0.03 -0.00 -0.04 2.99 3.03 1j1hA6 LYS 38 HE3 0.06 -0.05 0.02 -0.04 2.99 2.97 1j1hA6 VAL 39 H -0.03 0.31 0.18 -0.55 8.24 8.15 1j1hA6 VAL 39 HA 0.08 0.04 0.85 -0.75 4.13 4.34 1j1hA6 VAL 39 HB 0.12 -0.07 -0.17 -0.04 2.12 1.96 1j1hA6 VAL 39 HG13 0.11 0.00 -0.20 -0.04 0.97 0.85 1j1hA6 VAL 39 HG23 0.32 -0.06 -0.30 -0.04 0.95 0.87 1j1hA6 ASP 40 H 0.15 0.34 0.22 -0.55 8.40 8.56 1j1hA6 ASP 40 HA 0.12 0.11 0.68 -0.75 4.63 4.78 1j1hA6 ASP 40 HB2 0.07 -0.02 0.25 -0.04 2.71 2.97 1j1hA6 ASP 40 HB3 0.04 0.07 0.00 -0.04 2.70 2.77 1j1hA6 PHE 41 H 0.26 0.26 0.22 -0.55 8.34 8.53 1j1hA6 PHE 41 HA 0.00 0.06 0.80 -0.75 4.62 4.72 1j1hA6 PHE 41 HB2 0.02 0.02 0.30 -0.04 3.15 3.46 1j1hA6 PHE 41 HB3 0.01 -0.02 0.12 -0.04 3.06 3.13 1j1hA6 PHE 41 HD2 0.03 0.12 -0.52 -0.04 7.28 6.87 1j1hA6 PHE 41 HE2 0.06 -0.07 -0.20 -0.04 7.38 7.13 1j1hA6 PHE 41 HZ 0.07 -0.03 -0.08 -0.04 7.32 7.23 1j1hA6 THR 42 H -0.09 0.18 0.06 -0.55 8.28 7.88 1j1hA6 THR 42 HA -0.07 -0.09 0.33 -0.75 4.39 3.80 1j1hA6 THR 42 HB 0.05 0.05 0.57 -0.04 4.32 4.95 1j1hA6 THR 42 HG23 0.04 -0.05 -0.51 -0.04 1.22 0.66 1j1hA6 GLY 43 H -0.12 0.13 0.11 -0.55 8.43 8.01 1j1hA6 GLY 43 HA2 -0.12 0.03 0.33 -0.51 4.01 3.74 1j1hA6 GLY 43 HA3 -0.01 0.08 0.34 -0.51 4.01 3.91 1j1hA6 SER 44 H -0.28 -0.19 -0.65 -0.55 8.46 6.79 1j1hA6 SER 44 HA 0.01 0.27 0.71 -0.75 4.49 4.72 1j1hA6 SER 44 HB2 -0.14 0.24 -0.02 -0.04 3.95 3.99 1j1hA6 SER 44 HB3 -0.21 -0.27 -0.05 -0.04 3.93 3.36 1j1hA6 PHE 45 H 0.15 -0.03 0.22 -0.55 8.34 8.13 1j1hA6 PHE 45 HA -0.03 0.58 0.96 -0.75 4.62 5.38 1j1hA6 PHE 45 HB2 -0.01 -0.04 -0.15 -0.04 3.15 2.91 1j1hA6 PHE 45 HB3 0.01 0.04 0.02 -0.04 3.06 3.09 1j1hA6 PHE 45 HD2 -0.05 -0.09 -0.20 -0.04 7.28 6.89 1j1hA6 PHE 45 HE2 -0.06 0.13 -0.13 -0.04 7.38 7.28 1j1hA6 PHE 45 HZ -0.05 -0.01 -0.09 -0.04 7.32 7.13 1j1hA6 ALA 46 H 0.16 0.32 0.17 -0.55 8.40 8.51 1j1hA6 ALA 46 HA 0.16 0.19 0.87 -0.75 4.34 4.80 1j1hA6 ALA 46 HB3 0.18 -0.01 -0.21 -0.04 1.41 1.33 1j1hA6 ARG 47 H 0.18 0.43 0.12 -0.55 8.46 8.64 1j1hA6 ARG 47 HA 0.23 0.21 0.93 -0.75 4.34 4.95 1j1hA6 ARG 47 HB2 0.14 0.07 -0.02 -0.04 1.90 2.05 1j1hA6 ARG 47 HB3 0.19 0.03 0.03 -0.04 1.80 2.00 1j1hA6 ARG 47 HG2 0.21 -0.10 -0.28 -0.04 1.67 1.46 1j1hA6 ARG 47 HG3 0.10 0.01 -0.34 -0.04 1.67 1.41 1j1hA6 ARG 47 HD2 0.04 0.02 -0.13 -0.04 3.22 3.11 1j1hA6 ARG 47 HD3 0.07 0.04 -0.07 -0.04 3.22 3.22 1j1hA6 PHE 48 H 0.48 0.24 0.09 -0.55 8.34 8.60 1j1hA6 PHE 48 HA -0.00 0.15 0.92 -0.75 4.62 4.93 1j1hA6 PHE 48 HB2 0.02 0.04 -0.09 -0.04 3.15 3.08 1j1hA6 PHE 48 HB3 0.07 0.01 -0.05 -0.04 3.06 3.05 1j1hA6 PHE 48 HD2 0.04 -0.04 -0.01 -0.04 7.28 7.22 1j1hA6 PHE 48 HE2 0.03 0.04 0.00 -0.04 7.38 7.41 1j1hA6 PHE 48 HZ 0.03 0.05 -0.01 -0.04 7.32 7.35 1j1hA6 GLU 49 H -0.08 0.56 0.11 -0.55 8.60 8.65 1j1hA6 GLU 49 HA -0.37 0.24 0.73 -0.75 4.29 4.14 1j1hA6 GLU 49 HB2 0.02 0.06 0.06 -0.04 2.09 2.18 1j1hA6 GLU 49 HB3 -0.05 -0.19 0.19 -0.04 1.99 1.90 1j1hA6 GLU 49 HG2 -0.06 0.00 0.08 -0.04 2.34 2.33 1j1hA6 GLU 49 HG3 -0.11 0.05 0.06 -0.04 2.34 2.29 1j1hA6 ASP 50 H -0.34 0.16 -0.71 -0.55 8.40 6.97 1j1hA6 ASP 50 HA 0.05 -0.04 0.19 -0.75 4.63 4.09 1j1hA6 ASP 50 HB2 -0.12 0.06 -0.33 -0.04 2.71 2.27 1j1hA6 ASP 50 HB3 -0.02 0.02 0.21 -0.04 2.70 2.86 1j1hA6 GLY 51 H -0.06 -0.08 -0.48 -0.55 8.43 7.27 1j1hA6 GLY 51 HA2 -0.07 -0.08 0.38 -0.51 4.01 3.73 1j1hA6 GLY 51 HA3 -0.07 0.19 0.45 -0.51 4.01 4.07 1j1hA6 GLU 52 H -0.11 0.18 -0.05 -0.55 8.60 8.07 1j1hA6 GLU 52 HA -0.25 0.16 0.96 -0.75 4.29 4.41 1j1hA6 GLU 52 HB2 -0.13 0.03 -0.09 -0.04 2.09 1.86 1j1hA6 GLU 52 HB3 -0.32 -0.02 0.00 -0.04 1.99 1.61 1j1hA6 GLU 52 HG2 -0.71 0.02 -0.07 -0.04 2.34 1.54 1j1hA6 GLU 52 HG3 -0.59 0.04 0.03 -0.04 2.34 1.78 1j1hA6 LEU 53 H -0.32 0.20 0.08 -0.55 8.37 7.78 1j1hA6 LEU 53 HA -0.09 0.50 1.11 -0.75 4.35 5.12 1j1hA6 LEU 53 HB2 -0.22 -0.07 -0.11 -0.04 1.64 1.20 1j1hA6 LEU 53 HB3 -0.27 -0.07 -0.05 -0.04 1.64 1.21 1j1hA6 LEU 53 HG 0.00 0.14 -0.29 -0.04 1.64 1.45 1j1hA6 LEU 53 HD13 -0.13 -0.01 -0.29 -0.04 0.93 0.45 1j1hA6 LEU 53 HD23 -0.14 -0.04 -0.29 -0.04 0.89 0.39 1j1hA6 TYR 54 H 0.04 0.26 0.09 -0.55 8.29 8.12 1j1hA6 TYR 54 HA 0.02 0.00 0.61 -0.75 4.56 4.44 1j1hA6 TYR 54 HB2 0.03 -0.06 -0.01 -0.04 3.06 2.98 1j1hA6 TYR 54 HB3 0.03 0.23 -0.05 -0.04 2.98 3.14 1j1hA6 TYR 54 HD2 -0.00 -0.01 0.04 -0.04 7.15 7.14 1j1hA6 TYR 54 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.77 1j1hA6 LEU 55 H 0.20 0.06 0.01 -0.55 8.37 8.09 1j1hA6 LEU 55 HA 0.11 0.03 0.50 -0.75 4.35 4.25 1j1hA6 LEU 55 HB2 0.13 -0.22 0.12 -0.04 1.64 1.64 1j1hA6 LEU 55 HB3 0.15 0.17 -0.02 -0.04 1.64 1.89 1j1hA6 LEU 55 HG 0.10 -0.15 0.13 -0.04 1.64 1.68 1j1hA6 LEU 55 HD13 0.13 0.17 0.11 -0.04 0.93 1.31 1j1hA6 LEU 55 HD23 0.05 -0.02 0.06 -0.04 0.89 0.94 1j1hA6 GLU 56 H 0.14 0.26 0.50 -0.55 8.60 8.95 1j1hA6 GLU 56 HA 0.14 0.28 0.95 -0.75 4.29 4.90 1j1hA6 GLU 56 HB2 0.15 -0.02 -0.24 -0.04 2.09 1.94 1j1hA6 GLU 56 HB3 0.18 -0.02 -0.60 -0.04 1.99 1.51 1j1hA6 GLU 56 HG2 0.11 -0.01 -0.37 -0.04 2.34 2.03 1j1hA6 GLU 56 HG3 0.08 0.04 -0.02 -0.04 2.34 2.39 1j1hA6 ASN 57 H 0.14 0.02 0.42 -0.55 8.53 8.57 1j1hA6 ASN 57 HA -0.03 0.29 0.79 -0.75 4.76 5.06 1j1hA6 ASN 57 HB2 0.39 -0.06 -0.03 -0.04 2.88 3.15 1j1hA6 ASN 57 HB3 0.16 -0.01 0.21 -0.04 2.79 3.11 1j1hA6 ASN 57 HD21 -0.91 -0.05 0.22 -0.04 7.03 6.25 1j1hA6 ASN 57 HD22 -0.28 -0.00 0.08 -0.04 7.74 7.50 1j1hA6 LEU 58 H 0.10 -0.18 0.19 -0.55 8.37 7.93 1j1hA6 LEU 58 HA -0.00 0.21 0.56 -0.75 4.35 4.36 1j1hA6 LEU 58 HB2 0.06 -0.16 0.22 -0.04 1.64 1.72 1j1hA6 LEU 58 HB3 0.11 0.09 -0.00 -0.04 1.64 1.79 1j1hA6 LEU 58 HG -0.20 -0.12 0.04 -0.04 1.64 1.33 1j1hA6 LEU 58 HD13 -0.44 0.01 -0.06 -0.04 0.93 0.40 1j1hA6 LEU 58 HD23 -0.35 0.00 -0.01 -0.04 0.89 0.49 1j1hA6 TYR 59 H 0.09 0.29 0.33 -0.55 8.29 8.46 1j1hA6 TYR 59 HA 0.04 0.10 0.64 -0.75 4.56 4.59 1j1hA6 TYR 59 HB2 0.04 -0.02 0.20 -0.04 3.06 3.24 1j1hA6 TYR 59 HB3 0.02 0.01 -0.04 -0.04 2.98 2.93 1j1hA6 TYR 59 HD2 0.03 -0.03 -0.65 -0.04 7.15 6.46 1j1hA6 TYR 59 HE2 0.02 0.02 -0.15 -0.04 6.85 6.70 1j1hA6 ILE 60 H 0.11 0.15 0.07 -0.55 8.25 8.03 1j1hA6 ILE 60 HA 0.10 0.15 0.68 -0.75 4.18 4.36 1j1hA6 ILE 60 HB 0.04 -0.23 0.15 -0.04 1.89 1.80 1j1hA6 ILE 60 HG12 0.09 0.17 0.01 -0.04 1.49 1.72 1j1hA6 ILE 60 HG13 0.14 0.02 -0.20 -0.04 1.21 1.13 1j1hA6 ILE 60 HG23 0.06 0.04 -0.13 -0.04 0.93 0.85 1j1hA6 ILE 60 HD13 0.05 -0.05 -0.21 -0.04 0.88 0.63 1j1hA6 ALA 61 H 0.03 0.43 0.38 -0.55 8.40 8.70 1j1hA6 ALA 61 HA -0.03 0.04 0.85 -0.75 4.34 4.45 1j1hA6 ALA 61 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.34 1j1hA6 PRO 62 HA -0.01 0.18 0.55 -0.51 4.44 4.64 1j1hA6 PRO 62 HB2 0.03 0.03 0.13 -0.04 2.28 2.43 1j1hA6 PRO 62 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1j1hA6 PRO 62 HG2 -0.01 -0.03 0.15 -0.04 2.03 2.10 1j1hA6 PRO 62 HG3 -0.01 -0.19 0.18 -0.04 2.03 1.97 1j1hA6 PRO 62 HD2 -0.05 0.09 0.23 -0.04 3.68 3.92 1j1hA6 PRO 62 HD3 -0.02 0.39 0.21 -0.04 3.65 4.18 1j1hA6 TYR 63 H 0.03 0.04 0.01 -0.55 8.29 7.82 1j1hA6 TYR 63 HA -0.01 0.06 0.29 -0.75 4.56 4.14 1j1hA6 TYR 63 HB2 -0.01 -0.01 -0.41 -0.04 3.06 2.59 1j1hA6 TYR 63 HB3 -0.01 -0.07 0.20 -0.04 2.98 3.06 1j1hA6 TYR 63 HD2 -0.01 -0.05 0.03 -0.04 7.15 7.08 1j1hA6 TYR 63 HE2 -0.00 -0.02 0.02 -0.04 6.85 6.80 1j1hA6 GLU 64 H 0.02 0.22 0.06 -0.55 8.60 8.35 1j1hA6 GLU 64 HA 0.04 0.17 0.88 -0.75 4.29 4.63 1j1hA6 GLU 64 HB2 -0.01 0.00 0.12 -0.04 2.09 2.16 1j1hA6 GLU 64 HB3 -0.03 -0.06 0.06 -0.04 1.99 1.91 1j1hA6 GLU 64 HG2 0.04 0.35 -0.36 -0.04 2.34 2.34 1j1hA6 GLU 64 HG3 0.01 -0.03 -0.10 -0.04 2.34 2.17 1j1hA6 LYS 65 H 0.02 0.22 0.09 -0.55 8.42 8.20 1j1hA6 LYS 65 HA -0.01 0.24 0.83 -0.75 4.32 4.62 1j1hA6 LYS 65 HB2 0.02 0.05 0.15 -0.04 1.87 2.05 1j1hA6 LYS 65 HB3 0.03 0.02 -0.00 -0.04 1.79 1.79 1j1hA6 LYS 65 HG2 0.05 0.01 -0.02 -0.04 1.46 1.46 1j1hA6 LYS 65 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.38 1j1hA6 LYS 65 HD2 0.03 0.02 -0.04 -0.04 1.69 1.67 1j1hA6 LYS 65 HD3 0.04 0.01 -0.02 -0.04 1.68 1.66 1j1hA6 LYS 65 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 1j1hA6 LYS 65 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 1j1hA6 GLY 66 H -0.05 -0.00 -0.19 -0.55 8.43 7.64 1j1hA6 GLY 66 HA2 -0.06 0.14 0.55 -0.51 4.01 4.13 1j1hA6 GLY 66 HA3 -0.10 -0.02 0.28 -0.51 4.01 3.66 1j1hA6 SER 67 H -0.18 -0.03 -0.30 -0.55 8.46 7.40 1j1hA6 SER 67 HA -0.53 0.02 0.48 -0.75 4.49 3.70 1j1hA6 SER 67 HB2 -0.15 0.03 0.09 -0.04 3.95 3.88 1j1hA6 SER 67 HB3 -0.13 -0.08 0.09 -0.04 3.93 3.77 1j1hA6 TYR 68 H -0.41 0.06 0.17 -0.55 8.29 7.57 1j1hA6 TYR 68 HA 0.00 0.17 0.80 -0.75 4.56 4.78 1j1hA6 TYR 68 HB2 -0.00 -0.01 0.01 -0.04 3.06 3.02 1j1hA6 TYR 68 HB3 -0.00 -0.07 0.10 -0.04 2.98 2.97 1j1hA6 TYR 68 HD2 0.00 -0.01 -0.05 -0.04 7.15 7.05 1j1hA6 TYR 68 HE2 0.00 -0.06 0.01 -0.04 6.85 6.76 1j1hA6 ALA 69 H 0.13 0.05 0.09 -0.55 8.40 8.12 1j1hA6 ALA 69 HA 0.04 -0.09 0.41 -0.75 4.34 3.94 1j1hA6 ALA 69 HB3 0.05 -0.01 -0.02 -0.04 1.41 1.39 1j1hA6 ASN 70 H 0.02 -0.02 0.04 -0.55 8.53 8.03 1j1hA6 ASN 70 HA 0.00 -0.03 0.29 -0.75 4.76 4.27 1j1hA6 ASN 70 HB2 -0.00 0.24 -0.40 -0.04 2.88 2.67 1j1hA6 ASN 70 HB3 -0.02 -0.01 0.11 -0.04 2.79 2.84 1j1hA6 ASN 70 HD21 -0.00 -0.02 -0.00 -0.04 7.03 6.96 1j1hA6 ASN 70 HD22 -0.01 0.05 0.01 -0.04 7.74 7.74 1j1hA6 VAL 71 H -0.02 0.11 0.12 -0.55 8.24 7.90 1j1hA6 VAL 71 HA -0.04 0.22 0.82 -0.75 4.13 4.37 1j1hA6 VAL 71 HB -0.03 0.01 -0.03 -0.04 2.12 2.02 1j1hA6 VAL 71 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.72 1j1hA6 VAL 71 HG23 -0.02 -0.02 0.03 -0.04 0.95 0.90 1j1hA6 ASP 72 H -0.06 0.16 0.03 -0.55 8.40 7.99 1j1hA6 ASP 72 HA -0.06 0.20 0.96 -0.75 4.63 4.98 1j1hA6 ASP 72 HB2 -0.05 -0.05 0.19 -0.04 2.71 2.76 1j1hA6 ASP 72 HB3 -0.05 0.02 0.06 -0.04 2.70 2.69 1j1hA6 PRO 73 HA -0.03 0.06 0.50 -0.51 4.44 4.46 1j1hA6 PRO 73 HB2 -0.02 -0.10 0.32 -0.04 2.28 2.44 1j1hA6 PRO 73 HB3 -0.03 0.02 0.30 -0.04 2.02 2.27 1j1hA6 PRO 73 HG2 -0.07 -0.11 0.06 -0.04 2.03 1.87 1j1hA6 PRO 73 HG3 -0.05 0.06 0.01 -0.04 2.03 2.00 1j1hA6 PRO 73 HD2 -0.08 0.11 0.19 -0.04 3.68 3.86 1j1hA6 PRO 73 HD3 -0.07 0.29 -0.14 -0.04 3.65 3.69 1j1hA6 ARG 74 H -0.01 0.19 0.18 -0.55 8.46 8.27 1j1hA6 ARG 74 HA -0.01 0.11 0.36 -0.75 4.34 4.04 1j1hA6 ARG 74 HB2 -0.00 0.03 0.14 -0.04 1.90 2.03 1j1hA6 ARG 74 HB3 0.01 -0.11 -0.01 -0.04 1.80 1.65 1j1hA6 ARG 74 HG2 0.00 -0.05 -0.03 -0.04 1.67 1.56 1j1hA6 ARG 74 HG3 -0.00 0.06 0.10 -0.04 1.67 1.79 1j1hA6 ARG 74 HD2 -0.00 0.03 0.01 -0.04 3.22 3.21 1j1hA6 ARG 74 HD3 -0.00 -0.06 -0.05 -0.04 3.22 3.07 1j1hA6 ARG 75 H -0.02 0.03 -0.57 -0.55 8.46 7.35 1j1hA6 ARG 75 HA -0.03 0.01 0.19 -0.75 4.34 3.75 1j1hA6 ARG 75 HB2 -0.02 0.28 -0.19 -0.04 1.90 1.92 1j1hA6 ARG 75 HB3 -0.03 -0.06 0.20 -0.04 1.80 1.87 1j1hA6 ARG 75 HG2 -0.05 0.13 -0.19 -0.04 1.67 1.52 1j1hA6 ARG 75 HG3 -0.04 -0.01 -0.07 -0.04 1.67 1.50 1j1hA6 ARG 75 HD2 -0.07 -0.03 0.03 -0.04 3.22 3.11 1j1hA6 ARG 75 HD3 -0.11 -0.01 0.00 -0.04 3.22 3.07 1j1hA6 LYS 76 H 0.02 -0.04 -0.44 -0.55 8.42 7.41 1j1hA6 LYS 76 HA 0.03 0.10 0.39 -0.75 4.32 4.09 1j1hA6 LYS 76 HB2 0.03 0.00 -0.03 -0.04 1.87 1.83 1j1hA6 LYS 76 HB3 0.05 -0.02 0.08 -0.04 1.79 1.85 1j1hA6 LYS 76 HG2 0.05 0.00 -0.08 -0.04 1.46 1.40 1j1hA6 LYS 76 HG3 0.07 -0.02 -0.30 -0.04 1.46 1.16 1j1hA6 LYS 76 HD2 0.03 0.00 -0.05 -0.04 1.69 1.64 1j1hA6 LYS 76 HD3 0.04 -0.03 -0.06 -0.04 1.68 1.60 1j1hA6 LYS 76 HE2 0.06 -0.08 -0.29 -0.04 2.99 2.63 1j1hA6 LYS 76 HE3 0.04 0.06 -0.08 -0.04 2.99 2.97 1j1hA6 ARG 77 H 0.05 0.39 0.16 -0.55 8.46 8.51 1j1hA6 ARG 77 HA 0.10 0.01 0.72 -0.75 4.34 4.42 1j1hA6 ARG 77 HB2 0.10 0.06 0.00 -0.04 1.90 2.03 1j1hA6 ARG 77 HB3 0.12 0.09 -0.04 -0.04 1.80 1.93 1j1hA6 ARG 77 HG2 0.03 0.00 -0.22 -0.04 1.67 1.44 1j1hA6 ARG 77 HG3 0.04 -0.22 -1.11 -0.04 1.67 0.34 1j1hA6 ARG 77 HD2 -0.00 0.14 0.10 -0.04 3.22 3.42 1j1hA6 ARG 77 HD3 0.04 -0.07 0.25 -0.04 3.22 3.40 1j1hA6 LYS 78 H 0.11 0.14 0.04 -0.55 8.42 8.15 1j1hA6 LYS 78 HA 0.35 -0.12 0.51 -0.75 4.32 4.30 1j1hA6 LYS 78 HB2 0.27 -0.00 0.18 -0.04 1.87 2.27 1j1hA6 LYS 78 HB3 0.31 0.25 0.40 -0.04 1.79 2.72 1j1hA6 LYS 78 HG2 0.10 -0.26 -0.73 -0.04 1.46 0.53 1j1hA6 LYS 78 HG3 0.08 -0.01 -0.05 -0.04 1.46 1.44 1j1hA6 LYS 78 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.70 1j1hA6 LYS 78 HD3 0.09 0.15 -0.01 -0.04 1.68 1.86 1j1hA6 LYS 78 HE2 0.05 -0.11 -0.03 -0.04 2.99 2.86 1j1hA6 LYS 78 HE3 0.04 -0.04 -0.06 -0.04 2.99 2.90 1j1hA6 LEU 79 H 0.05 -0.08 0.23 -0.55 8.37 8.03 1j1hA6 LEU 79 HA 0.00 0.03 0.42 -0.75 4.35 4.05 1j1hA6 LEU 79 HB2 -0.04 0.10 -0.10 -0.04 1.64 1.56 1j1hA6 LEU 79 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.59 1j1hA6 LEU 79 HG 0.06 -0.06 -0.04 -0.04 1.64 1.56 1j1hA6 LEU 79 HD13 0.09 0.01 -0.11 -0.04 0.93 0.88 1j1hA6 LEU 79 HD23 0.08 -0.06 0.00 -0.04 0.89 0.87 1j1hA6 LEU 80 H -0.05 0.13 0.10 -0.55 8.37 8.00 1j1hA6 LEU 80 HA -0.17 0.12 0.93 -0.75 4.35 4.47 1j1hA6 LEU 80 HB2 -0.08 0.02 0.22 -0.04 1.64 1.77 1j1hA6 LEU 80 HB3 -0.09 -0.01 0.12 -0.04 1.64 1.63 1j1hA6 LEU 80 HG -0.14 0.03 0.08 -0.04 1.64 1.57 1j1hA6 LEU 80 HD13 -0.07 0.00 0.04 -0.04 0.93 0.86 1j1hA6 LEU 80 HD23 -0.14 0.00 -0.02 -0.04 0.89 0.69 1j1hA6 LEU 81 H -0.16 0.19 0.15 -0.55 8.37 8.00 1j1hA6 LEU 81 HA -0.03 0.13 0.99 -0.75 4.35 4.68 1j1hA6 LEU 81 HB2 -0.22 -0.09 -0.07 -0.04 1.64 1.22 1j1hA6 LEU 81 HB3 -0.14 0.07 -0.27 -0.04 1.64 1.26 1j1hA6 LEU 81 HG -0.33 -0.01 -0.37 -0.04 1.64 0.89 1j1hA6 LEU 81 HD13 -1.15 -0.01 -0.29 -0.04 0.93 -0.56 1j1hA6 LEU 81 HD23 -0.11 -0.08 -0.38 -0.04 0.89 0.28 1j1hA6 HIS 82 H 0.26 0.20 0.18 -0.55 8.41 8.51 1j1hA6 HIS 82 HA -0.04 0.11 0.44 -0.75 4.63 4.39 1j1hA6 HIS 82 HB2 0.02 -0.01 0.20 -0.04 3.26 3.43 1j1hA6 HIS 82 HB3 0.02 -0.04 0.13 -0.04 3.20 3.27 1j1hA6 HIS 82 HD2 0.02 0.01 0.06 -0.04 6.97 7.01 1j1hA6 HIS 82 HE1 0.00 0.05 0.02 -0.04 7.75 7.78 1j1hA6 LYS 83 H -0.06 0.20 0.26 -0.55 8.42 8.27 1j1hA6 LYS 83 HA -0.03 0.03 0.29 -0.75 4.32 3.86 1j1hA6 LYS 83 HB2 -0.08 0.11 0.20 -0.04 1.87 2.05 1j1hA6 LYS 83 HB3 -0.12 -0.01 0.07 -0.04 1.79 1.69 1j1hA6 LYS 83 HG2 -0.02 -0.29 -0.46 -0.04 1.46 0.65 1j1hA6 LYS 83 HG3 -0.06 0.43 -0.23 -0.04 1.46 1.56 1j1hA6 LYS 83 HD2 -0.06 -0.05 -0.61 -0.04 1.69 0.93 1j1hA6 LYS 83 HD3 0.00 -0.03 -0.14 -0.04 1.68 1.47 1j1hA6 LYS 83 HE2 -0.08 0.10 0.01 -0.04 2.99 2.98 1j1hA6 LYS 83 HE3 -0.20 -0.05 -0.06 -0.04 2.99 2.63 1j1hA6 HIS 84 H 0.04 0.09 -0.27 -0.55 8.41 7.73 1j1hA6 HIS 84 HA 0.04 0.10 0.34 -0.75 4.63 4.35 1j1hA6 HIS 84 HB2 0.06 -0.05 0.07 -0.04 3.26 3.29 1j1hA6 HIS 84 HB3 0.04 0.06 -0.07 -0.04 3.20 3.19 1j1hA6 HIS 84 HD2 0.04 0.01 0.01 -0.04 6.97 6.98 1j1hA6 HIS 84 HE1 0.02 0.03 -0.01 -0.04 7.75 7.75 1j1hA6 GLU 85 H 0.14 0.16 -0.41 -0.55 8.60 7.95 1j1hA6 GLU 85 HA 0.10 0.09 0.46 -0.75 4.29 4.18 1j1hA6 GLU 85 HB2 0.04 0.12 0.04 -0.04 2.09 2.24 1j1hA6 GLU 85 HB3 0.08 -0.14 0.05 -0.04 1.99 1.94 1j1hA6 GLU 85 HG2 0.08 -0.07 0.05 -0.04 2.34 2.36 1j1hA6 GLU 85 HG3 0.03 0.09 0.12 -0.04 2.34 2.54 1j1hA6 LEU 86 H 0.03 0.40 -0.29 -0.55 8.37 7.97 1j1hA6 LEU 86 HA -0.11 0.00 0.24 -0.75 4.35 3.73 1j1hA6 LEU 86 HB2 -0.07 0.11 -0.16 -0.04 1.64 1.48 1j1hA6 LEU 86 HB3 0.04 0.06 -0.02 -0.04 1.64 1.67 1j1hA6 LEU 86 HG 0.06 0.04 -0.11 -0.04 1.64 1.59 1j1hA6 LEU 86 HD13 -0.10 0.01 -0.53 -0.04 0.93 0.27 1j1hA6 LEU 86 HD23 0.19 -0.07 -0.32 -0.04 0.89 0.64 1j1hA6 ARG 87 H 0.12 0.43 -0.17 -0.55 8.46 8.29 1j1hA6 ARG 87 HA 0.28 0.03 0.42 -0.75 4.34 4.31 1j1hA6 ARG 87 HB2 0.16 0.00 0.06 -0.04 1.90 2.09 1j1hA6 ARG 87 HB3 0.13 0.08 -0.07 -0.04 1.80 1.89 1j1hA6 ARG 87 HG2 0.40 -0.03 0.04 -0.04 1.67 2.04 1j1hA6 ARG 87 HG3 0.20 0.03 -0.00 -0.04 1.67 1.85 1j1hA6 ARG 87 HD2 0.07 -0.01 -0.15 -0.04 3.22 3.09 1j1hA6 ARG 87 HD3 0.11 0.02 -0.01 -0.04 3.22 3.30 1j1hA6 ARG 88 H 0.10 0.26 -0.30 -0.55 8.46 7.96 1j1hA6 ARG 88 HA 0.03 0.08 0.42 -0.75 4.34 4.11 1j1hA6 ARG 88 HB2 0.07 0.08 0.18 -0.04 1.90 2.20 1j1hA6 ARG 88 HB3 0.04 0.01 -0.04 -0.04 1.80 1.77 1j1hA6 ARG 88 HG2 0.06 0.01 0.04 -0.04 1.67 1.73 1j1hA6 ARG 88 HG3 0.02 -0.01 0.03 -0.04 1.67 1.66 1j1hA6 ARG 88 HD2 0.02 -0.00 0.08 -0.04 3.22 3.27 1j1hA6 ARG 88 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 1j1hA6 LEU 89 H 0.13 0.37 -0.13 -0.55 8.37 8.19 1j1hA6 LEU 89 HA 0.02 0.06 0.41 -0.75 4.35 4.08 1j1hA6 LEU 89 HB2 0.08 0.24 -0.60 -0.04 1.64 1.31 1j1hA6 LEU 89 HB3 0.38 0.07 -0.10 -0.04 1.64 1.96 1j1hA6 LEU 89 HG -0.49 -0.09 -0.34 -0.04 1.64 0.68 1j1hA6 LEU 89 HD13 0.09 -0.05 -0.52 -0.04 0.93 0.41 1j1hA6 LEU 89 HD23 -0.11 0.02 -0.42 -0.04 0.89 0.34 1j1hA6 LEU 90 H 0.09 0.30 -0.21 -0.55 8.37 8.01 1j1hA6 LEU 90 HA -0.06 -0.01 0.31 -0.75 4.35 3.84 1j1hA6 LEU 90 HB2 0.07 -0.05 -0.01 -0.04 1.64 1.61 1j1hA6 LEU 90 HB3 -0.19 0.21 0.08 -0.04 1.64 1.69 1j1hA6 LEU 90 HG -0.50 -0.07 -0.02 -0.04 1.64 1.01 1j1hA6 LEU 90 HD13 -1.86 0.03 -0.34 -0.04 0.93 -1.28 1j1hA6 LEU 90 HD23 -0.13 -0.02 0.02 -0.04 0.89 0.72 1j1hA6 GLY 91 H -0.13 0.29 -0.56 -0.55 8.43 7.48 1j1hA6 GLY 91 HA2 -0.23 0.01 0.30 -0.51 4.01 3.58 1j1hA6 GLY 91 HA3 -0.10 0.12 0.25 -0.51 4.01 3.77 1j1hA6 LYS 92 H -0.07 0.32 -0.53 -0.55 8.42 7.59 1j1hA6 LYS 92 HA -0.04 0.16 0.65 -0.75 4.32 4.34 1j1hA6 LYS 92 HB2 -0.04 0.07 0.10 -0.04 1.87 1.96 1j1hA6 LYS 92 HB3 -0.04 -0.05 -0.09 -0.04 1.79 1.56 1j1hA6 LYS 92 HG2 -0.03 0.03 -0.09 -0.04 1.46 1.33 1j1hA6 LYS 92 HG3 -0.02 0.00 -0.04 -0.04 1.46 1.36 1j1hA6 LYS 92 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 1j1hA6 LYS 92 HD3 -0.03 -0.03 0.07 -0.04 1.68 1.65 1j1hA6 LYS 92 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1j1hA6 LYS 92 HE3 -0.02 0.06 -0.04 -0.04 2.99 2.95 1j1hA6 VAL 93 H -0.08 0.23 -0.09 -0.55 8.24 7.75 1j1hA6 VAL 93 HA -0.06 -0.02 0.28 -0.75 4.13 3.57 1j1hA6 VAL 93 HB -0.04 0.04 -0.34 -0.04 2.12 1.74 1j1hA6 VAL 93 HG13 -0.09 -0.03 -0.19 -0.04 0.97 0.62 1j1hA6 VAL 93 HG23 -0.07 -0.01 0.03 -0.04 0.95 0.86 1j1hA6 GLU 94 H -0.09 0.34 -0.38 -0.55 8.60 7.91 1j1hA6 GLU 94 HA -0.02 -0.01 0.25 -0.75 4.29 3.76 1j1hA6 GLU 94 HB2 -0.13 -0.04 0.03 -0.04 2.09 1.91 1j1hA6 GLU 94 HB3 -0.08 0.12 -0.06 -0.04 1.99 1.93 1j1hA6 GLU 94 HG2 0.00 -0.01 0.10 -0.04 2.34 2.39 1j1hA6 GLU 94 HG3 -0.00 -0.06 -0.00 -0.04 2.34 2.24 1j1hA6 GLN 95 H -0.04 0.25 -0.87 -0.55 8.47 7.26 1j1hA6 GLN 95 HA -0.02 -0.01 0.31 -0.75 4.36 3.89 1j1hA6 GLN 95 HB2 -0.03 0.09 0.13 -0.04 2.15 2.29 1j1hA6 GLN 95 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.02 1j1hA6 GLN 95 HG2 -0.02 0.03 0.07 -0.04 2.40 2.43 1j1hA6 GLN 95 HG3 -0.02 -0.03 0.07 -0.04 2.39 2.38 1j1hA6 GLN 95 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 1j1hA6 GLN 95 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.62 1j1hA6 LYS 96 H -0.02 0.07 -0.09 -0.55 8.42 7.82 1j1hA6 LYS 96 HA -0.01 0.03 0.40 -0.75 4.32 3.99 1j1hA6 LYS 96 HB2 -0.01 -0.06 0.05 -0.04 1.87 1.81 1j1hA6 LYS 96 HB3 -0.00 0.24 0.30 -0.04 1.79 2.28 1j1hA6 LYS 96 HG2 -0.01 -0.21 -0.53 -0.04 1.46 0.68 1j1hA6 LYS 96 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 1j1hA6 LYS 96 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 1j1hA6 LYS 96 HD3 -0.00 0.16 -0.05 -0.04 1.68 1.74 1j1hA6 LYS 96 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1j1hA6 LYS 96 HE3 -0.00 0.04 -0.05 -0.04 2.99 2.93 1j1hA6 GLY 97 H -0.01 0.23 0.18 -0.55 8.43 8.29 1j1hA6 GLY 97 HA2 -0.02 0.05 0.34 -0.51 4.01 3.87 1j1hA6 GLY 97 HA3 -0.03 0.14 0.87 -0.51 4.01 4.48 1j1hA6 LEU 98 H -0.04 0.10 0.11 -0.55 8.37 8.00 1j1hA6 LEU 98 HA -0.15 0.32 1.14 -0.75 4.35 4.92 1j1hA6 LEU 98 HB2 -0.06 0.23 0.18 -0.04 1.64 1.95 1j1hA6 LEU 98 HB3 -0.09 -0.06 -0.02 -0.04 1.64 1.43 1j1hA6 LEU 98 HG -0.11 -0.01 -0.22 -0.04 1.64 1.25 1j1hA6 LEU 98 HD13 -0.08 0.01 -0.41 -0.04 0.93 0.41 1j1hA6 LEU 98 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.70 1j1hA6 THR 99 H -0.17 0.32 0.35 -0.55 8.28 8.24 1j1hA6 THR 99 HA -0.08 0.25 1.02 -0.75 4.39 4.83 1j1hA6 THR 99 HB -0.34 -0.01 -0.11 -0.04 4.32 3.82 1j1hA6 THR 99 HG23 -0.36 0.04 -0.00 -0.04 1.22 0.85 1j1hA6 LEU 100 H -0.19 0.28 0.19 -0.55 8.37 8.09 1j1hA6 LEU 100 HA -0.15 0.15 0.93 -0.75 4.35 4.53 1j1hA6 LEU 100 HB2 0.02 -0.05 -0.05 -0.04 1.64 1.53 1j1hA6 LEU 100 HB3 -0.04 0.02 -0.05 -0.04 1.64 1.54 1j1hA6 LEU 100 HG 0.00 -0.02 -0.12 -0.04 1.64 1.46 1j1hA6 LEU 100 HD13 0.13 0.06 0.27 -0.04 0.93 1.35 1j1hA6 LEU 100 HD23 0.08 0.06 0.01 -0.04 0.89 1.00 1j1hA6 VAL 101 H -0.21 0.28 0.02 -0.55 8.24 7.78 1j1hA6 VAL 101 HA -0.18 0.17 0.53 -0.75 4.13 3.89 1j1hA6 VAL 101 HB -0.30 0.16 -0.34 -0.04 2.12 1.59 1j1hA6 VAL 101 HG13 -0.16 -0.03 0.03 -0.04 0.97 0.77 1j1hA6 VAL 101 HG23 -0.25 -0.03 -0.21 -0.04 0.95 0.43 1j1hA6 PRO 102 HA -0.08 0.15 0.41 -0.51 4.44 4.42 1j1hA6 PRO 102 HB2 -0.10 0.06 0.07 -0.04 2.28 2.27 1j1hA6 PRO 102 HB3 0.05 0.00 -0.06 -0.04 2.02 1.98 1j1hA6 PRO 102 HG2 -0.50 0.08 -0.05 -0.04 2.03 1.52 1j1hA6 PRO 102 HG3 -0.10 0.01 -0.04 -0.04 2.03 1.86 1j1hA6 PRO 102 HD2 -0.28 0.09 -0.04 -0.04 3.68 3.41 1j1hA6 PRO 102 HD3 -0.10 0.14 -0.11 -0.04 3.65 3.53 1j1hA6 LEU 103 H -0.14 0.36 -0.31 -0.55 8.37 7.73 1j1hA6 LEU 103 HA -0.03 -0.08 0.23 -0.75 4.35 3.71 1j1hA6 LEU 103 HB2 0.02 -0.15 0.08 -0.04 1.64 1.55 1j1hA6 LEU 103 HB3 -0.06 0.01 0.12 -0.04 1.64 1.68 1j1hA6 LEU 103 HG 0.05 0.11 -0.31 -0.04 1.64 1.44 1j1hA6 LEU 103 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.81 1j1hA6 LEU 103 HD23 -0.05 -0.02 -0.39 -0.04 0.89 0.39 1j1hA6 LYS 104 H 0.08 0.31 -0.37 -0.55 8.42 7.88 1j1hA6 LYS 104 HA 0.32 0.15 0.92 -0.75 4.32 4.96 1j1hA6 LYS 104 HB2 0.08 -0.10 -0.08 -0.04 1.87 1.73 1j1hA6 LYS 104 HB3 0.10 0.05 -0.07 -0.04 1.79 1.83 1j1hA6 LYS 104 HG2 0.12 0.16 0.16 -0.04 1.46 1.86 1j1hA6 LYS 104 HG3 0.08 -0.20 0.02 -0.04 1.46 1.33 1j1hA6 LYS 104 HD2 0.02 0.09 -0.07 -0.04 1.69 1.69 1j1hA6 LYS 104 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1j1hA6 LYS 104 HE2 0.02 -0.07 -0.06 -0.04 2.99 2.84 1j1hA6 LYS 104 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.86 1j1hA6 ILE 105 H 0.37 0.22 0.03 -0.55 8.25 8.33 1j1hA6 ILE 105 HA 0.27 0.18 1.05 -0.75 4.18 4.93 1j1hA6 ILE 105 HB 0.45 -0.05 0.07 -0.04 1.89 2.32 1j1hA6 ILE 105 HG12 0.26 -0.02 -0.03 -0.04 1.49 1.65 1j1hA6 ILE 105 HG13 0.42 0.05 -0.17 -0.04 1.21 1.47 1j1hA6 ILE 105 HG23 0.20 -0.00 -0.20 -0.04 0.93 0.89 1j1hA6 ILE 105 HD13 0.32 -0.01 -0.07 -0.04 0.88 1.08 1j1hA6 TYR 106 H 0.26 0.31 0.19 -0.55 8.29 8.50 1j1hA6 TYR 106 HA 0.10 0.20 0.91 -0.75 4.56 5.02 1j1hA6 TYR 106 HB2 0.07 0.10 -0.03 -0.04 3.06 3.16 1j1hA6 TYR 106 HB3 0.06 -0.31 0.13 -0.04 2.98 2.83 1j1hA6 TYR 106 HD2 0.02 0.08 0.09 -0.04 7.15 7.29 1j1hA6 TYR 106 HE2 -0.01 0.01 0.06 -0.04 6.85 6.87 1j1hA6 PHE 107 H -0.68 0.22 0.24 -0.55 8.34 7.57 1j1hA6 PHE 107 HA -0.02 0.13 1.02 -0.75 4.62 5.00 1j1hA6 PHE 107 HB2 -0.05 0.00 -0.12 -0.04 3.15 2.94 1j1hA6 PHE 107 HB3 -0.16 0.02 -0.18 -0.04 3.06 2.71 1j1hA6 PHE 107 HD2 -0.13 -0.04 -0.10 -0.04 7.28 6.96 1j1hA6 PHE 107 HE2 -0.06 -0.03 -0.09 -0.04 7.38 7.17 1j1hA6 PHE 107 HZ -0.04 0.00 -0.03 -0.04 7.32 7.22 1j1hA6 ASN 108 H 0.08 0.16 -0.00 -0.55 8.53 8.22 1j1hA6 ASN 108 HA -1.15 0.08 0.58 -0.75 4.76 3.52 1j1hA6 ASN 108 HB2 -0.12 0.40 -0.04 -0.04 2.88 3.07 1j1hA6 ASN 108 HB3 -0.09 -0.27 0.03 -0.04 2.79 2.43 1j1hA6 ASN 108 HD21 -0.35 -0.06 0.15 -0.04 7.03 6.72 1j1hA6 ASN 108 HD22 -0.89 1.04 0.68 -0.04 7.74 8.54 1j1hA6 GLU 109 H -0.03 0.26 0.15 -0.55 8.60 8.43 1j1hA6 GLU 109 HA 0.17 0.09 0.43 -0.75 4.29 4.23 1j1hA6 GLU 109 HB2 0.08 0.05 0.13 -0.04 2.09 2.31 1j1hA6 GLU 109 HB3 0.17 0.04 0.13 -0.04 1.99 2.29 1j1hA6 GLU 109 HG2 0.07 0.06 0.09 -0.04 2.34 2.52 1j1hA6 GLU 109 HG3 0.02 -0.12 0.10 -0.04 2.34 2.30 1j1hA6 ARG 110 H 0.03 0.05 -0.56 -0.55 8.46 7.43 1j1hA6 ARG 110 HA 0.06 0.17 0.53 -0.75 4.34 4.35 1j1hA6 ARG 110 HB2 0.02 -0.01 0.04 -0.04 1.90 1.91 1j1hA6 ARG 110 HB3 0.09 -0.00 -0.03 -0.04 1.80 1.82 1j1hA6 ARG 110 HG2 0.07 0.04 0.13 -0.04 1.67 1.88 1j1hA6 ARG 110 HG3 0.02 0.00 0.03 -0.04 1.67 1.68 1j1hA6 ARG 110 HD2 0.27 -0.02 -0.10 -0.04 3.22 3.33 1j1hA6 ARG 110 HD3 0.17 0.02 0.04 -0.04 3.22 3.41 1j1hA6 GLY 111 H 0.10 0.16 -0.82 -0.55 8.43 7.33 1j1hA6 GLY 111 HA2 0.06 -0.26 0.40 -0.51 4.01 3.69 1j1hA6 GLY 111 HA3 0.06 0.13 0.52 -0.51 4.01 4.20 1j1hA6 TYR 112 H 0.15 0.17 -0.25 -0.55 8.29 7.81 1j1hA6 TYR 112 HA 0.04 0.20 0.80 -0.75 4.56 4.85 1j1hA6 TYR 112 HB2 -0.00 -0.07 -0.20 -0.04 3.06 2.75 1j1hA6 TYR 112 HB3 0.01 -0.03 -0.09 -0.04 2.98 2.82 1j1hA6 TYR 112 HD2 0.03 0.05 -0.24 -0.04 7.15 6.95 1j1hA6 TYR 112 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 1j1hA6 ALA 113 H 0.00 0.43 0.04 -0.55 8.40 8.32 1j1hA6 ALA 113 HA 0.12 -0.01 0.70 -0.75 4.34 4.39 1j1hA6 ALA 113 HB3 0.14 0.07 0.19 -0.04 1.41 1.77 1j1hA6 LYS 114 H 0.25 0.07 -0.06 -0.55 8.42 8.13 1j1hA6 LYS 114 HA 0.14 0.22 1.04 -0.75 4.32 4.97 1j1hA6 LYS 114 HB2 0.21 -0.04 0.03 -0.04 1.87 2.03 1j1hA6 LYS 114 HB3 0.13 0.03 -0.06 -0.04 1.79 1.86 1j1hA6 LYS 114 HG2 0.13 0.11 0.12 -0.04 1.46 1.78 1j1hA6 LYS 114 HG3 0.22 -0.04 -0.06 -0.04 1.46 1.54 1j1hA6 LYS 114 HD2 0.08 -0.01 -0.05 -0.04 1.69 1.66 1j1hA6 LYS 114 HD3 0.07 0.01 -0.04 -0.04 1.68 1.68 1j1hA6 LYS 114 HE2 0.07 -0.01 -0.05 -0.04 2.99 2.96 1j1hA6 LYS 114 HE3 0.20 -0.01 -0.07 -0.04 2.99 3.08 1j1hA6 VAL 115 H 0.13 0.45 0.37 -0.55 8.24 8.64 1j1hA6 VAL 115 HA 0.18 0.43 1.12 -0.75 4.13 5.10 1j1hA6 VAL 115 HB 0.15 -0.12 0.09 -0.04 2.12 2.20 1j1hA6 VAL 115 HG13 0.18 -0.02 -0.15 -0.04 0.97 0.93 1j1hA6 VAL 115 HG23 0.15 -0.00 -0.14 -0.04 0.95 0.91 1j1hA6 LEU 116 H 0.12 0.47 0.27 -0.55 8.37 8.68 1j1hA6 LEU 116 HA 0.07 0.25 1.01 -0.75 4.35 4.93 1j1hA6 LEU 116 HB2 0.05 0.07 -0.11 -0.04 1.64 1.61 1j1hA6 LEU 116 HB3 0.04 -0.14 0.06 -0.04 1.64 1.55 1j1hA6 LEU 116 HG -0.02 0.01 -0.01 -0.04 1.64 1.58 1j1hA6 LEU 116 HD13 0.02 0.02 -0.02 -0.04 0.93 0.90 1j1hA6 LEU 116 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 1j1hA6 LEU 117 H -0.11 0.47 0.32 -0.55 8.37 8.50 1j1hA6 LEU 117 HA -0.29 0.21 1.18 -0.75 4.35 4.69 1j1hA6 LEU 117 HB2 -1.77 0.00 -0.13 -0.04 1.64 -0.30 1j1hA6 LEU 117 HB3 -1.16 -0.29 0.21 -0.04 1.64 0.37 1j1hA6 LEU 117 HG -1.64 -0.03 -0.24 -0.04 1.64 -0.31 1j1hA6 LEU 117 HD13 -0.33 0.03 -0.43 -0.04 0.93 0.16 1j1hA6 LEU 117 HD23 -0.28 -0.06 -0.47 -0.04 0.89 0.04 1j1hA6 GLY 118 H -0.19 0.39 0.32 -0.55 8.43 8.40 1j1hA6 GLY 118 HA2 -0.11 0.32 1.11 -0.51 4.01 4.82 1j1hA6 GLY 118 HA3 -0.07 -0.03 0.29 -0.51 4.01 3.69 1j1hA6 LEU 119 H -0.10 0.71 0.25 -0.55 8.37 8.68 1j1hA6 LEU 119 HA -0.14 0.31 0.85 -0.75 4.35 4.62 1j1hA6 LEU 119 HB2 -0.10 0.01 0.09 -0.04 1.64 1.60 1j1hA6 LEU 119 HB3 -0.09 0.22 0.29 -0.04 1.64 2.02 1j1hA6 LEU 119 HG -0.05 -0.21 -0.13 -0.04 1.64 1.21 1j1hA6 LEU 119 HD13 -0.11 0.03 -0.30 -0.04 0.93 0.51 1j1hA6 LEU 119 HD23 -0.05 0.05 -0.12 -0.04 0.89 0.73 1j1hA6 ALA 120 H -0.17 0.30 0.33 -0.55 8.40 8.31 1j1hA6 ALA 120 HA -0.08 0.22 1.12 -0.75 4.34 4.85 1j1hA6 ALA 120 HB3 -0.46 0.01 -0.07 -0.04 1.41 0.85 1j1hA6 ARG 121 H -0.24 0.27 0.17 -0.55 8.46 8.11 1j1hA6 ARG 121 HA -0.20 0.10 0.85 -0.75 4.34 4.34 1j1hA6 ARG 121 HB2 -0.01 0.08 0.01 -0.04 1.90 1.94 1j1hA6 ARG 121 HB3 -0.04 -0.00 0.01 -0.04 1.80 1.72 1j1hA6 ARG 121 HG2 0.08 -0.08 0.10 -0.04 1.67 1.73 1j1hA6 ARG 121 HG3 0.28 0.04 0.25 -0.04 1.67 2.20 1j1hA6 ARG 121 HD2 0.05 -0.01 0.01 -0.04 3.22 3.23 1j1hA6 ARG 121 HD3 0.12 0.02 0.02 -0.04 3.22 3.34 1j1hA6 GLY 122 H -0.23 0.50 0.28 -0.55 8.43 8.43 1j1hA6 GLY 122 HA2 -0.17 0.13 0.65 -0.51 4.01 4.11 1j1hA6 GLY 122 HA3 -0.15 0.01 0.35 -0.51 4.01 3.71 1j1hA6 LYS 123 H -0.07 0.03 -0.07 -0.55 8.42 7.75 1j1hA6 LYS 123 HA 0.00 0.25 0.74 -0.75 4.32 4.56 1j1hA6 LYS 123 HB2 -0.03 -0.04 0.04 -0.04 1.87 1.80 1j1hA6 LYS 123 HB3 -0.01 0.08 0.12 -0.04 1.79 1.93 1j1hA6 LYS 123 HG2 -0.00 0.03 0.08 -0.04 1.46 1.54 1j1hA6 LYS 123 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1j1hA6 LYS 123 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1j1hA6 LYS 123 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 1j1hA6 LYS 123 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 1j1hA6 LYS 123 HE3 0.00 0.01 0.03 -0.04 2.99 2.99