============================================================================= 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 9.602 -21.739 -1.742 -99.200 -91.000 TYR 14 0.840 17.935 -25.075 7.117 -99.200 -91.000 TYR 20 0.840 19.386 -10.373 12.936 -99.200 -91.000 PHE 41 1.000 14.070 -9.265 2.858 -99.200 -91.000 PHE 45 1.000 25.264 -14.415 2.084 -99.200 -91.000 PHE 48 1.000 29.643 -11.378 13.099 -99.200 -91.000 TYR 54 0.840 26.842 -1.791 9.377 -99.200 -91.000 TYR 59 0.840 22.821 -6.424 -3.582 -99.200 -91.000 TYR 63 0.840 8.295 0.458 -11.129 -99.200 -91.000 TYR 68 0.840 20.011 3.323 -15.653 -99.200 -91.000 HIS 82 0.900 17.524 -3.295 21.246 -99.200 -91.000 HIS 84 0.900 22.902 -8.689 25.437 -99.200 -91.000 TYR 106 0.840 5.130 -7.268 8.270 -99.200 -91.000 PHE 107 1.000 11.355 -0.634 6.450 -99.200 -91.000 TYR 112 0.840 9.353 0.692 16.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1hA1 MET 1 HA 0.00 -0.06 0.18 -0.75 4.52 3.89 1j1hA1 MET 1 HB2 -0.01 -0.01 0.13 -0.04 2.15 2.22 1j1hA1 MET 1 HB3 -0.01 0.01 0.05 -0.04 2.03 2.05 1j1hA1 MET 1 HG2 0.00 -0.01 0.05 -0.04 2.63 2.63 1j1hA1 MET 1 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.55 1j1hA1 MET 1 HE3 0.00 -0.01 0.01 -0.04 2.10 2.07 1j1hA1 ALA 2 H -0.02 0.07 0.09 -0.55 8.40 8.00 1j1hA1 ALA 2 HA -0.03 0.08 0.62 -0.75 4.34 4.26 1j1hA1 ALA 2 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.44 1j1hA1 PRO 3 HA -0.25 0.01 0.55 -0.51 4.44 4.24 1j1hA1 PRO 3 HB2 -0.36 0.14 0.00 -0.04 2.28 2.02 1j1hA1 PRO 3 HB3 -0.38 -0.03 0.12 -0.04 2.02 1.69 1j1hA1 PRO 3 HG2 -0.02 0.01 0.07 -0.04 2.03 2.06 1j1hA1 PRO 3 HG3 0.02 -0.01 0.11 -0.04 2.03 2.10 1j1hA1 PRO 3 HD2 -0.03 0.01 0.24 -0.04 3.68 3.85 1j1hA1 PRO 3 HD3 -0.02 0.33 0.38 -0.04 3.65 4.30 1j1hA1 VAL 4 H -0.19 -0.05 0.27 -0.55 8.24 7.73 1j1hA1 VAL 4 HA -0.12 0.14 0.46 -0.75 4.13 3.86 1j1hA1 VAL 4 HB -0.06 0.01 -0.05 -0.04 2.12 1.99 1j1hA1 VAL 4 HG13 0.14 0.01 0.14 -0.04 0.97 1.22 1j1hA1 VAL 4 HG23 -0.04 -0.02 -0.18 -0.04 0.95 0.67 1j1hA1 LEU 5 H -0.16 0.20 0.33 -0.55 8.37 8.20 1j1hA1 LEU 5 HA -0.30 -0.09 0.52 -0.75 4.35 3.72 1j1hA1 LEU 5 HB2 -0.54 0.10 0.08 -0.04 1.64 1.23 1j1hA1 LEU 5 HB3 -1.45 -0.10 0.10 -0.04 1.64 0.14 1j1hA1 LEU 5 HG -0.20 -0.03 -0.75 -0.04 1.64 0.62 1j1hA1 LEU 5 HD13 -0.25 -0.04 -0.17 -0.04 0.93 0.43 1j1hA1 LEU 5 HD23 -0.25 0.06 -0.05 -0.04 0.89 0.60 1j1hA1 GLU 6 H -0.19 0.10 0.28 -0.55 8.60 8.25 1j1hA1 GLU 6 HA 0.16 0.17 0.85 -0.75 4.29 4.72 1j1hA1 GLU 6 HB2 0.10 -0.03 0.04 -0.04 2.09 2.15 1j1hA1 GLU 6 HB3 0.04 0.13 -0.14 -0.04 1.99 1.98 1j1hA1 GLU 6 HG2 0.01 -0.02 0.11 -0.04 2.34 2.41 1j1hA1 GLU 6 HG3 0.10 -0.13 -0.16 -0.04 2.34 2.11 1j1hA1 ASN 7 H 0.19 0.12 0.09 -0.55 8.53 8.39 1j1hA1 ASN 7 HA 0.19 0.12 0.70 -0.75 4.76 5.03 1j1hA1 ASN 7 HB2 0.05 -0.17 0.04 -0.04 2.88 2.76 1j1hA1 ASN 7 HB3 0.11 0.00 -0.59 -0.04 2.79 2.28 1j1hA1 ASN 7 HD21 0.04 -0.16 0.09 -0.04 7.03 6.96 1j1hA1 ASN 7 HD22 0.05 0.09 0.05 -0.04 7.74 7.88 1j1hA1 ARG 8 H 0.17 0.51 0.18 -0.55 8.46 8.77 1j1hA1 ARG 8 HA 0.13 0.13 0.51 -0.75 4.34 4.35 1j1hA1 ARG 8 HB2 0.10 0.04 0.08 -0.04 1.90 2.08 1j1hA1 ARG 8 HB3 0.09 0.17 0.21 -0.04 1.80 2.22 1j1hA1 ARG 8 HG2 -0.01 -0.00 -0.17 -0.04 1.67 1.45 1j1hA1 ARG 8 HG3 0.19 -0.06 0.02 -0.04 1.67 1.78 1j1hA1 ARG 8 HD2 0.23 0.01 -0.01 -0.04 3.22 3.42 1j1hA1 ARG 8 HD3 0.08 0.02 0.02 -0.04 3.22 3.30 1j1hA1 ARG 9 H 0.06 0.21 0.02 -0.55 8.46 8.20 1j1hA1 ARG 9 HA 0.02 0.14 0.42 -0.75 4.34 4.16 1j1hA1 ARG 9 HB2 -0.02 -0.01 0.19 -0.04 1.90 2.03 1j1hA1 ARG 9 HB3 -0.03 -0.03 0.02 -0.04 1.80 1.72 1j1hA1 ARG 9 HG2 -0.00 0.07 -0.14 -0.04 1.67 1.55 1j1hA1 ARG 9 HG3 -0.03 0.07 0.10 -0.04 1.67 1.78 1j1hA1 ARG 9 HD2 -0.12 -0.23 0.12 -0.04 3.22 2.95 1j1hA1 ARG 9 HD3 -0.12 0.10 -0.05 -0.04 3.22 3.11 1j1hA1 ALA 10 H 0.03 0.06 -0.26 -0.55 8.40 7.68 1j1hA1 ALA 10 HA 0.09 0.06 0.81 -0.75 4.34 4.55 1j1hA1 ALA 10 HB3 0.02 -0.02 -0.04 -0.04 1.41 1.34 1j1hA1 ARG 11 H 0.05 0.11 -0.06 -0.55 8.46 8.01 1j1hA1 ARG 11 HA 0.00 0.09 0.42 -0.75 4.34 4.09 1j1hA1 ARG 11 HB2 0.03 -0.05 0.13 -0.04 1.90 1.97 1j1hA1 ARG 11 HB3 0.04 0.07 0.06 -0.04 1.80 1.93 1j1hA1 ARG 11 HG2 -0.02 0.03 -0.00 -0.04 1.67 1.64 1j1hA1 ARG 11 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.67 1j1hA1 ARG 11 HD2 0.01 -0.03 0.01 -0.04 3.22 3.16 1j1hA1 ARG 11 HD3 0.03 0.01 0.00 -0.04 3.22 3.22 1j1hA1 HIS 12 H 0.13 0.10 -0.42 -0.55 8.41 7.68 1j1hA1 HIS 12 HA 0.01 0.11 0.69 -0.75 4.63 4.68 1j1hA1 HIS 12 HB2 0.02 -0.10 0.14 -0.04 3.26 3.28 1j1hA1 HIS 12 HB3 0.02 -0.01 0.03 -0.04 3.20 3.20 1j1hA1 HIS 12 HD2 0.02 -0.04 -0.01 -0.04 6.97 6.89 1j1hA1 HIS 12 HE1 0.01 -0.02 0.00 -0.04 7.75 7.69 1j1hA1 ASP 13 H 0.13 0.11 -0.21 -0.55 8.40 7.89 1j1hA1 ASP 13 HA 0.11 0.17 0.96 -0.75 4.63 5.11 1j1hA1 ASP 13 HB2 0.04 -0.12 0.11 -0.04 2.71 2.69 1j1hA1 ASP 13 HB3 0.08 -0.02 0.06 -0.04 2.70 2.77 1j1hA1 TYR 14 H 0.11 0.18 0.41 -0.55 8.29 8.44 1j1hA1 TYR 14 HA -0.01 0.21 0.92 -0.75 4.56 4.93 1j1hA1 TYR 14 HB2 -0.02 0.02 -0.26 -0.04 3.06 2.75 1j1hA1 TYR 14 HB3 -0.04 -0.13 -0.11 -0.04 2.98 2.66 1j1hA1 TYR 14 HD2 -0.03 0.02 -0.17 -0.04 7.15 6.93 1j1hA1 TYR 14 HE2 -0.02 0.03 0.18 -0.04 6.85 6.99 1j1hA1 GLU 15 H -1.54 0.14 0.13 -0.55 8.60 6.78 1j1hA1 GLU 15 HA -0.14 0.10 0.52 -0.75 4.29 4.02 1j1hA1 GLU 15 HB2 -0.28 0.04 0.06 -0.04 2.09 1.88 1j1hA1 GLU 15 HB3 -0.55 -0.02 0.15 -0.04 1.99 1.53 1j1hA1 GLU 15 HG2 -0.06 -0.03 -0.34 -0.04 2.34 1.87 1j1hA1 GLU 15 HG3 -0.08 -0.01 -0.04 -0.04 2.34 2.17 1j1hA1 ILE 16 H -0.00 0.14 0.09 -0.55 8.25 7.92 1j1hA1 ILE 16 HA 0.15 0.16 0.68 -0.75 4.18 4.41 1j1hA1 ILE 16 HB -0.00 0.01 0.08 -0.04 1.89 1.93 1j1hA1 ILE 16 HG12 0.06 0.12 -0.30 -0.04 1.49 1.33 1j1hA1 ILE 16 HG13 -0.02 -0.09 -0.11 -0.04 1.21 0.94 1j1hA1 ILE 16 HG23 -0.04 -0.03 -0.24 -0.04 0.93 0.57 1j1hA1 ILE 16 HD13 0.05 0.05 -0.75 -0.04 0.88 0.19 1j1hA1 LEU 17 H 0.08 0.54 0.39 -0.55 8.37 8.84 1j1hA1 LEU 17 HA 0.03 0.04 0.41 -0.75 4.35 4.08 1j1hA1 LEU 17 HB2 0.04 0.05 0.23 -0.04 1.64 1.91 1j1hA1 LEU 17 HB3 -0.02 -0.15 0.15 -0.04 1.64 1.59 1j1hA1 LEU 17 HG 0.05 0.01 0.04 -0.04 1.64 1.70 1j1hA1 LEU 17 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1j1hA1 LEU 17 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.76 1j1hA1 GLU 18 H -0.04 0.12 0.19 -0.55 8.60 8.33 1j1hA1 GLU 18 HA -0.03 0.22 0.93 -0.75 4.29 4.64 1j1hA1 GLU 18 HB2 -0.04 -0.07 0.07 -0.04 2.09 2.01 1j1hA1 GLU 18 HB3 -0.06 0.13 0.18 -0.04 1.99 2.20 1j1hA1 GLU 18 HG2 -0.03 0.22 0.16 -0.04 2.34 2.64 1j1hA1 GLU 18 HG3 -0.02 -0.06 0.05 -0.04 2.34 2.26 1j1hA1 THR 19 H -0.04 0.23 0.17 -0.55 8.28 8.09 1j1hA1 THR 19 HA -0.22 0.14 0.78 -0.75 4.39 4.34 1j1hA1 THR 19 HB -0.11 0.07 0.21 -0.04 4.32 4.45 1j1hA1 THR 19 HG23 -0.06 -0.02 -0.40 -0.04 1.22 0.71 1j1hA1 TYR 20 H -0.33 0.08 0.30 -0.55 8.29 7.79 1j1hA1 TYR 20 HA 0.00 0.17 0.78 -0.75 4.56 4.76 1j1hA1 TYR 20 HB2 0.01 -0.09 -0.06 -0.04 3.06 2.88 1j1hA1 TYR 20 HB3 -0.00 0.15 -0.10 -0.04 2.98 2.99 1j1hA1 TYR 20 HD2 -0.01 0.07 -0.44 -0.04 7.15 6.74 1j1hA1 TYR 20 HE2 -0.01 0.02 -0.30 -0.04 6.85 6.52 1j1hA1 GLU 21 H 0.18 0.14 0.13 -0.55 8.60 8.51 1j1hA1 GLU 21 HA 0.13 0.41 1.08 -0.75 4.29 5.15 1j1hA1 GLU 21 HB2 0.08 -0.05 0.10 -0.04 2.09 2.18 1j1hA1 GLU 21 HB3 0.07 -0.02 0.17 -0.04 1.99 2.18 1j1hA1 GLU 21 HG2 0.04 0.03 0.02 -0.04 2.34 2.39 1j1hA1 GLU 21 HG3 0.05 0.06 0.03 -0.04 2.34 2.43 1j1hA1 ALA 22 H 0.11 0.57 0.30 -0.55 8.40 8.83 1j1hA1 ALA 22 HA -0.12 0.05 1.03 -0.75 4.34 4.54 1j1hA1 ALA 22 HB3 -0.11 -0.01 -0.13 -0.04 1.41 1.11 1j1hA1 GLY 23 H -0.20 0.53 0.29 -0.55 8.43 8.50 1j1hA1 GLY 23 HA2 -0.25 0.45 1.14 -0.51 4.01 4.84 1j1hA1 GLY 23 HA3 -0.34 -0.03 0.41 -0.51 4.01 3.54 1j1hA1 ILE 24 H -0.25 0.50 0.12 -0.55 8.25 8.07 1j1hA1 ILE 24 HA -0.10 0.06 0.87 -0.75 4.18 4.26 1j1hA1 ILE 24 HB -0.23 0.03 0.05 -0.04 1.89 1.70 1j1hA1 ILE 24 HG12 0.08 0.04 -0.11 -0.04 1.49 1.46 1j1hA1 ILE 24 HG13 0.05 -0.04 -0.01 -0.04 1.21 1.18 1j1hA1 ILE 24 HG23 0.28 0.04 -0.21 -0.04 0.93 1.00 1j1hA1 ILE 24 HD13 -0.08 0.08 -0.46 -0.04 0.88 0.38 1j1hA1 ALA 25 H -0.07 0.15 0.17 -0.55 8.40 8.10 1j1hA1 ALA 25 HA -0.07 0.06 0.43 -0.75 4.34 4.00 1j1hA1 ALA 25 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 1j1hA1 LEU 26 H 0.11 0.09 0.16 -0.55 8.37 8.19 1j1hA1 LEU 26 HA 0.21 0.19 0.86 -0.75 4.35 4.86 1j1hA1 LEU 26 HB2 0.17 0.03 -0.16 -0.04 1.64 1.64 1j1hA1 LEU 26 HB3 0.47 0.04 -0.16 -0.04 1.64 1.95 1j1hA1 LEU 26 HG 0.16 -0.03 0.10 -0.04 1.64 1.83 1j1hA1 LEU 26 HD13 0.31 -0.09 -0.23 -0.04 0.93 0.89 1j1hA1 LEU 26 HD23 0.09 -0.02 -0.24 -0.04 0.89 0.68 1j1hA1 LYS 27 H 0.07 0.09 0.11 -0.55 8.42 8.14 1j1hA1 LYS 27 HA 0.05 0.23 0.53 -0.75 4.32 4.37 1j1hA1 LYS 27 HB2 0.04 0.12 0.13 -0.04 1.87 2.12 1j1hA1 LYS 27 HB3 0.03 -0.20 0.11 -0.04 1.79 1.68 1j1hA1 LYS 27 HG2 0.02 -0.13 0.17 -0.04 1.46 1.49 1j1hA1 LYS 27 HG3 0.03 0.10 0.06 -0.04 1.46 1.61 1j1hA1 LYS 27 HD2 0.02 0.05 0.03 -0.04 1.69 1.76 1j1hA1 LYS 27 HD3 0.02 -0.03 0.05 -0.04 1.68 1.68 1j1hA1 LYS 27 HE2 0.02 0.02 0.02 -0.04 2.99 3.00 1j1hA1 LYS 27 HE3 0.02 0.01 0.03 -0.04 2.99 3.00 1j1hA1 GLY 28 H 0.03 0.19 0.17 -0.55 8.43 8.27 1j1hA1 GLY 28 HA2 0.03 0.20 0.49 -0.51 4.01 4.22 1j1hA1 GLY 28 HA3 0.02 0.09 0.38 -0.51 4.01 3.99 1j1hA1 THR 29 H 0.01 0.12 -0.03 -0.55 8.28 7.84 1j1hA1 THR 29 HA 0.00 0.20 0.66 -0.75 4.39 4.49 1j1hA1 THR 29 HB -0.01 0.02 0.09 -0.04 4.32 4.39 1j1hA1 THR 29 HG23 0.00 0.03 -0.02 -0.04 1.22 1.19 1j1hA1 GLU 30 H 0.02 0.07 -0.67 -0.55 8.60 7.46 1j1hA1 GLU 30 HA -0.04 0.06 0.27 -0.75 4.29 3.83 1j1hA1 GLU 30 HB2 0.05 0.21 0.04 -0.04 2.09 2.34 1j1hA1 GLU 30 HB3 -0.00 0.10 -0.06 -0.04 1.99 1.98 1j1hA1 GLU 30 HG2 -0.01 0.04 -0.08 -0.04 2.34 2.25 1j1hA1 GLU 30 HG3 0.03 -0.06 0.08 -0.04 2.34 2.35 1j1hA1 VAL 31 H 0.02 0.30 -0.68 -0.55 8.24 7.33 1j1hA1 VAL 31 HA 0.01 0.02 0.33 -0.75 4.13 3.73 1j1hA1 VAL 31 HB 0.04 0.17 0.06 -0.04 2.12 2.35 1j1hA1 VAL 31 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.82 1j1hA1 VAL 31 HG23 0.12 -0.01 -0.21 -0.04 0.95 0.81 1j1hA1 LYS 32 H -0.01 0.26 -0.25 -0.55 8.42 7.86 1j1hA1 LYS 32 HA -0.02 0.13 0.48 -0.75 4.32 4.15 1j1hA1 LYS 32 HB2 -0.02 -0.00 0.13 -0.04 1.87 1.93 1j1hA1 LYS 32 HB3 -0.03 0.05 -0.01 -0.04 1.79 1.76 1j1hA1 LYS 32 HG2 -0.02 0.04 0.02 -0.04 1.46 1.46 1j1hA1 LYS 32 HG3 -0.01 -0.05 -0.02 -0.04 1.46 1.35 1j1hA1 LYS 32 HD2 -0.01 -0.01 0.08 -0.04 1.69 1.71 1j1hA1 LYS 32 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 1j1hA1 LYS 32 HE2 0.00 -0.04 0.07 -0.04 2.99 2.98 1j1hA1 LYS 32 HE3 0.00 -0.07 0.03 -0.04 2.99 2.90 1j1hA1 SER 33 H -0.04 0.32 -0.13 -0.55 8.46 8.07 1j1hA1 SER 33 HA -0.04 0.19 0.25 -0.75 4.49 4.14 1j1hA1 SER 33 HB2 -0.06 -0.03 -0.05 -0.04 3.95 3.77 1j1hA1 SER 33 HB3 -0.04 -0.07 -0.12 -0.04 3.93 3.65 1j1hA1 LEU 34 H -0.13 0.62 -0.23 -0.55 8.37 8.09 1j1hA1 LEU 34 HA -0.31 -0.00 0.44 -0.75 4.35 3.72 1j1hA1 LEU 34 HB2 -0.35 0.21 0.04 -0.04 1.64 1.50 1j1hA1 LEU 34 HB3 -0.45 -0.06 -0.09 -0.04 1.64 1.00 1j1hA1 LEU 34 HG -3.54 -0.00 -0.16 -0.04 1.64 -2.10 1j1hA1 LEU 34 HD13 -0.68 0.01 -0.09 -0.04 0.93 0.12 1j1hA1 LEU 34 HD23 -0.44 -0.03 -0.09 -0.04 0.89 0.28 1j1hA1 ARG 35 H -0.10 0.39 -0.05 -0.55 8.46 8.15 1j1hA1 ARG 35 HA -0.06 -0.01 0.51 -0.75 4.34 4.03 1j1hA1 ARG 35 HB2 0.01 -0.17 0.14 -0.04 1.90 1.84 1j1hA1 ARG 35 HB3 -0.02 0.10 0.09 -0.04 1.80 1.92 1j1hA1 ARG 35 HG2 -0.03 0.14 0.13 -0.04 1.67 1.86 1j1hA1 ARG 35 HG3 -0.01 -0.06 0.13 -0.04 1.67 1.69 1j1hA1 ARG 35 HD2 0.02 -0.12 0.03 -0.04 3.22 3.10 1j1hA1 ARG 35 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.16 1j1hA1 ALA 36 H -0.07 0.08 -0.80 -0.55 8.40 7.06 1j1hA1 ALA 36 HA -0.04 0.15 0.81 -0.75 4.34 4.51 1j1hA1 ALA 36 HB3 -0.03 -0.10 0.14 -0.04 1.41 1.37 1j1hA1 GLY 37 H -0.10 0.21 -0.68 -0.55 8.43 7.32 1j1hA1 GLY 37 HA2 -0.04 0.02 0.90 -0.51 4.01 4.39 1j1hA1 GLY 37 HA3 -0.10 -0.07 0.32 -0.51 4.01 3.65 1j1hA1 LYS 38 H -0.04 0.45 0.13 -0.55 8.42 8.40 1j1hA1 LYS 38 HA -0.10 0.12 0.98 -0.75 4.32 4.56 1j1hA1 LYS 38 HB2 -0.03 0.06 0.02 -0.04 1.87 1.87 1j1hA1 LYS 38 HB3 -0.05 -0.03 0.16 -0.04 1.79 1.84 1j1hA1 LYS 38 HG2 -0.04 -0.05 -0.04 -0.04 1.46 1.28 1j1hA1 LYS 38 HG3 -0.07 -0.00 0.12 -0.04 1.46 1.47 1j1hA1 LYS 38 HD2 -0.03 0.06 -0.03 -0.04 1.69 1.65 1j1hA1 LYS 38 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1j1hA1 LYS 38 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.88 1j1hA1 LYS 38 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.93 1j1hA1 VAL 39 H -0.20 0.19 0.19 -0.55 8.24 7.87 1j1hA1 VAL 39 HA -0.01 0.18 1.02 -0.75 4.13 4.57 1j1hA1 VAL 39 HB -0.13 -0.07 -0.11 -0.04 2.12 1.77 1j1hA1 VAL 39 HG13 -0.87 -0.01 -0.20 -0.04 0.97 -0.15 1j1hA1 VAL 39 HG23 0.23 -0.08 -0.28 -0.04 0.95 0.77 1j1hA1 ASP 40 H 0.09 0.35 0.21 -0.55 8.40 8.49 1j1hA1 ASP 40 HA 0.04 0.12 0.70 -0.75 4.63 4.74 1j1hA1 ASP 40 HB2 0.03 -0.01 0.18 -0.04 2.71 2.87 1j1hA1 ASP 40 HB3 0.03 0.04 0.19 -0.04 2.70 2.91 1j1hA1 PHE 41 H 0.17 0.27 0.22 -0.55 8.34 8.44 1j1hA1 PHE 41 HA 0.00 0.06 0.84 -0.75 4.62 4.78 1j1hA1 PHE 41 HB2 0.02 0.04 0.36 -0.04 3.15 3.53 1j1hA1 PHE 41 HB3 0.02 -0.13 0.23 -0.04 3.06 3.13 1j1hA1 PHE 41 HD2 0.04 0.23 -0.45 -0.04 7.28 7.06 1j1hA1 PHE 41 HE2 0.09 -0.12 -0.22 -0.04 7.38 7.09 1j1hA1 PHE 41 HZ 0.11 -0.04 -0.16 -0.04 7.32 7.19 1j1hA1 THR 42 H 0.00 0.21 0.08 -0.55 8.28 8.03 1j1hA1 THR 42 HA -0.06 -0.09 0.35 -0.75 4.39 3.84 1j1hA1 THR 42 HB 0.03 0.02 0.59 -0.04 4.32 4.92 1j1hA1 THR 42 HG23 0.02 -0.05 -0.49 -0.04 1.22 0.67 1j1hA1 GLY 43 H -0.09 0.13 0.13 -0.55 8.43 8.06 1j1hA1 GLY 43 HA2 -0.07 0.03 0.35 -0.51 4.01 3.81 1j1hA1 GLY 43 HA3 0.01 0.08 0.36 -0.51 4.01 3.95 1j1hA1 SER 44 H -0.19 -0.21 -0.66 -0.55 8.46 6.86 1j1hA1 SER 44 HA 0.09 0.35 0.72 -0.75 4.49 4.91 1j1hA1 SER 44 HB2 -0.01 0.19 0.03 -0.04 3.95 4.11 1j1hA1 SER 44 HB3 -0.11 -0.33 -0.02 -0.04 3.93 3.44 1j1hA1 PHE 45 H 0.20 -0.03 0.17 -0.55 8.34 8.12 1j1hA1 PHE 45 HA -0.00 0.48 0.96 -0.75 4.62 5.30 1j1hA1 PHE 45 HB2 0.02 -0.10 -0.04 -0.04 3.15 2.99 1j1hA1 PHE 45 HB3 0.04 0.06 0.03 -0.04 3.06 3.16 1j1hA1 PHE 45 HD2 -0.01 -0.09 -0.24 -0.04 7.28 6.90 1j1hA1 PHE 45 HE2 -0.03 0.09 -0.12 -0.04 7.38 7.29 1j1hA1 PHE 45 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.18 1j1hA1 ALA 46 H 0.18 0.31 0.22 -0.55 8.40 8.57 1j1hA1 ALA 46 HA 0.18 0.22 0.91 -0.75 4.34 4.90 1j1hA1 ALA 46 HB3 0.18 -0.01 -0.21 -0.04 1.41 1.32 1j1hA1 ARG 47 H 0.21 0.51 0.18 -0.55 8.46 8.81 1j1hA1 ARG 47 HA 0.26 0.21 0.94 -0.75 4.34 4.99 1j1hA1 ARG 47 HB2 0.11 0.07 -0.04 -0.04 1.90 2.00 1j1hA1 ARG 47 HB3 0.21 0.01 0.05 -0.04 1.80 2.03 1j1hA1 ARG 47 HG2 0.25 -0.11 -0.35 -0.04 1.67 1.42 1j1hA1 ARG 47 HG3 -0.02 0.01 -0.22 -0.04 1.67 1.40 1j1hA1 ARG 47 HD2 -0.04 0.04 -0.07 -0.04 3.22 3.11 1j1hA1 ARG 47 HD3 -0.09 0.00 -0.08 -0.04 3.22 3.01 1j1hA1 PHE 48 H 0.32 0.24 0.10 -0.55 8.34 8.45 1j1hA1 PHE 48 HA 0.05 0.23 0.99 -0.75 4.62 5.13 1j1hA1 PHE 48 HB2 0.05 -0.07 -0.08 -0.04 3.15 3.00 1j1hA1 PHE 48 HB3 0.08 0.03 -0.08 -0.04 3.06 3.06 1j1hA1 PHE 48 HD2 0.06 -0.06 0.00 -0.04 7.28 7.24 1j1hA1 PHE 48 HE2 0.04 0.04 0.00 -0.04 7.38 7.42 1j1hA1 PHE 48 HZ 0.03 0.05 -0.00 -0.04 7.32 7.36 1j1hA1 GLU 49 H 0.06 0.57 0.16 -0.55 8.60 8.84 1j1hA1 GLU 49 HA -0.19 0.24 0.71 -0.75 4.29 4.29 1j1hA1 GLU 49 HB2 0.15 0.01 -0.01 -0.04 2.09 2.20 1j1hA1 GLU 49 HB3 0.09 -0.11 0.06 -0.04 1.99 1.99 1j1hA1 GLU 49 HG2 0.04 0.01 0.05 -0.04 2.34 2.39 1j1hA1 GLU 49 HG3 -0.04 0.06 0.08 -0.04 2.34 2.39 1j1hA1 ASP 50 H 0.15 0.08 -0.69 -0.55 8.40 7.40 1j1hA1 ASP 50 HA 0.14 -0.05 0.24 -0.75 4.63 4.21 1j1hA1 ASP 50 HB2 0.06 0.16 -0.01 -0.04 2.71 2.88 1j1hA1 ASP 50 HB3 0.10 -0.01 0.11 -0.04 2.70 2.85 1j1hA1 GLY 51 H 0.03 -0.02 -0.18 -0.55 8.43 7.72 1j1hA1 GLY 51 HA2 0.01 -0.10 0.36 -0.51 4.01 3.78 1j1hA1 GLY 51 HA3 0.01 0.24 0.54 -0.51 4.01 4.30 1j1hA1 GLU 52 H -0.02 0.05 -0.10 -0.55 8.60 7.99 1j1hA1 GLU 52 HA -0.21 0.19 0.91 -0.75 4.29 4.43 1j1hA1 GLU 52 HB2 -0.05 -0.03 -0.02 -0.04 2.09 1.95 1j1hA1 GLU 52 HB3 -0.89 0.05 -0.12 -0.04 1.99 0.99 1j1hA1 GLU 52 HG2 -0.24 0.06 0.01 -0.04 2.34 2.13 1j1hA1 GLU 52 HG3 -0.10 0.15 -0.28 -0.04 2.34 2.07 1j1hA1 LEU 53 H -0.32 0.32 0.07 -0.55 8.37 7.90 1j1hA1 LEU 53 HA -0.06 0.40 0.99 -0.75 4.35 4.92 1j1hA1 LEU 53 HB2 -0.31 -0.07 -0.20 -0.04 1.64 1.02 1j1hA1 LEU 53 HB3 -0.23 -0.02 -0.22 -0.04 1.64 1.13 1j1hA1 LEU 53 HG 0.02 0.05 -0.39 -0.04 1.64 1.27 1j1hA1 LEU 53 HD13 -0.08 0.01 -0.24 -0.04 0.93 0.58 1j1hA1 LEU 53 HD23 -0.19 -0.02 -0.30 -0.04 0.89 0.34 1j1hA1 TYR 54 H 0.11 0.41 0.12 -0.55 8.29 8.38 1j1hA1 TYR 54 HA 0.04 0.01 0.72 -0.75 4.56 4.57 1j1hA1 TYR 54 HB2 0.04 -0.07 0.06 -0.04 3.06 3.05 1j1hA1 TYR 54 HB3 0.04 0.18 0.00 -0.04 2.98 3.16 1j1hA1 TYR 54 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.06 1j1hA1 TYR 54 HE2 -0.01 0.02 -0.07 -0.04 6.85 6.75 1j1hA1 LEU 55 H 0.19 -0.21 0.38 -0.55 8.37 8.18 1j1hA1 LEU 55 HA 0.16 0.08 0.52 -0.75 4.35 4.35 1j1hA1 LEU 55 HB2 0.16 -0.31 0.31 -0.04 1.64 1.77 1j1hA1 LEU 55 HB3 0.19 0.19 0.04 -0.04 1.64 2.03 1j1hA1 LEU 55 HG 0.16 -0.01 0.07 -0.04 1.64 1.82 1j1hA1 LEU 55 HD13 0.16 -0.03 -0.01 -0.04 0.93 1.01 1j1hA1 LEU 55 HD23 0.22 0.03 0.04 -0.04 0.89 1.13 1j1hA1 GLU 56 H 0.18 0.27 0.43 -0.55 8.60 8.93 1j1hA1 GLU 56 HA 0.15 0.26 1.00 -0.75 4.29 4.95 1j1hA1 GLU 56 HB2 0.16 -0.01 -0.28 -0.04 2.09 1.92 1j1hA1 GLU 56 HB3 0.21 -0.00 -0.52 -0.04 1.99 1.64 1j1hA1 GLU 56 HG2 0.10 -0.03 -0.26 -0.04 2.34 2.12 1j1hA1 GLU 56 HG3 0.08 0.04 -0.15 -0.04 2.34 2.26 1j1hA1 ASN 57 H 0.20 0.36 0.37 -0.55 8.53 8.91 1j1hA1 ASN 57 HA 0.05 0.31 0.92 -0.75 4.76 5.29 1j1hA1 ASN 57 HB2 0.31 -0.05 0.01 -0.04 2.88 3.10 1j1hA1 ASN 57 HB3 0.30 0.02 0.27 -0.04 2.79 3.34 1j1hA1 ASN 57 HD21 0.01 0.21 0.22 -0.04 7.03 7.42 1j1hA1 ASN 57 HD22 -0.09 -0.02 0.08 -0.04 7.74 7.67 1j1hA1 LEU 58 H 0.19 0.03 -0.12 -0.55 8.37 7.91 1j1hA1 LEU 58 HA 0.07 0.32 0.98 -0.75 4.35 4.97 1j1hA1 LEU 58 HB2 0.16 -0.16 0.20 -0.04 1.64 1.80 1j1hA1 LEU 58 HB3 0.28 0.04 -0.01 -0.04 1.64 1.91 1j1hA1 LEU 58 HG 0.01 -0.17 -0.04 -0.04 1.64 1.39 1j1hA1 LEU 58 HD13 -0.23 -0.01 -0.10 -0.04 0.93 0.55 1j1hA1 LEU 58 HD23 0.26 0.00 0.07 -0.04 0.89 1.18 1j1hA1 TYR 59 H 0.02 0.29 0.12 -0.55 8.29 8.17 1j1hA1 TYR 59 HA 0.06 0.10 0.64 -0.75 4.56 4.61 1j1hA1 TYR 59 HB2 0.04 -0.01 0.12 -0.04 3.06 3.17 1j1hA1 TYR 59 HB3 0.03 0.05 -0.02 -0.04 2.98 3.00 1j1hA1 TYR 59 HD2 0.05 -0.01 -0.57 -0.04 7.15 6.58 1j1hA1 TYR 59 HE2 0.03 0.09 -0.10 -0.04 6.85 6.83 1j1hA1 ILE 60 H 0.12 0.15 0.14 -0.55 8.25 8.12 1j1hA1 ILE 60 HA 0.05 0.18 0.84 -0.75 4.18 4.49 1j1hA1 ILE 60 HB 0.03 -0.18 0.14 -0.04 1.89 1.84 1j1hA1 ILE 60 HG12 0.07 -0.04 -0.10 -0.04 1.49 1.38 1j1hA1 ILE 60 HG13 0.10 0.10 -0.27 -0.04 1.21 1.09 1j1hA1 ILE 60 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.67 1j1hA1 ILE 60 HD13 0.17 -0.01 -0.23 -0.04 0.88 0.77 1j1hA1 ALA 61 H -0.01 0.55 0.10 -0.55 8.40 8.50 1j1hA1 ALA 61 HA -0.01 0.12 0.95 -0.75 4.34 4.65 1j1hA1 ALA 61 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 1j1hA1 PRO 62 HA 0.00 0.16 0.61 -0.51 4.44 4.71 1j1hA1 PRO 62 HB2 0.03 0.09 -0.06 -0.04 2.28 2.30 1j1hA1 PRO 62 HB3 -0.02 0.01 -0.00 -0.04 2.02 1.97 1j1hA1 PRO 62 HG2 0.03 0.08 0.01 -0.04 2.03 2.11 1j1hA1 PRO 62 HG3 -0.00 -0.02 -0.17 -0.04 2.03 1.80 1j1hA1 PRO 62 HD2 -0.00 0.09 0.22 -0.04 3.68 3.95 1j1hA1 PRO 62 HD3 -0.01 0.11 -0.06 -0.04 3.65 3.65 1j1hA1 TYR 63 H 0.05 0.00 -0.04 -0.55 8.29 7.76 1j1hA1 TYR 63 HA -0.03 0.11 0.28 -0.75 4.56 4.17 1j1hA1 TYR 63 HB2 -0.03 0.27 -0.32 -0.04 3.06 2.94 1j1hA1 TYR 63 HB3 -0.02 -0.05 0.04 -0.04 2.98 2.91 1j1hA1 TYR 63 HD2 -0.02 0.10 0.17 -0.04 7.15 7.36 1j1hA1 TYR 63 HE2 -0.01 -0.00 0.04 -0.04 6.85 6.83 1j1hA1 GLU 64 H -0.05 0.09 -0.04 -0.55 8.60 8.06 1j1hA1 GLU 64 HA -0.03 0.20 0.59 -0.75 4.29 4.29 1j1hA1 GLU 64 HB2 -0.05 -0.04 0.08 -0.04 2.09 2.04 1j1hA1 GLU 64 HB3 -0.12 0.02 0.06 -0.04 1.99 1.91 1j1hA1 GLU 64 HG2 -0.04 0.03 -0.06 -0.04 2.34 2.23 1j1hA1 GLU 64 HG3 0.01 -0.01 -0.13 -0.04 2.34 2.17 1j1hA1 LYS 65 H -0.24 0.33 -0.70 -0.55 8.42 7.26 1j1hA1 LYS 65 HA -0.17 0.03 0.26 -0.75 4.32 3.69 1j1hA1 LYS 65 HB2 -0.13 0.02 -0.06 -0.04 1.87 1.66 1j1hA1 LYS 65 HB3 -0.29 0.02 0.04 -0.04 1.79 1.52 1j1hA1 LYS 65 HG2 -0.39 0.09 0.02 -0.04 1.46 1.14 1j1hA1 LYS 65 HG3 -0.09 -0.20 0.04 -0.04 1.46 1.17 1j1hA1 LYS 65 HD2 -0.04 0.00 -0.05 -0.04 1.69 1.56 1j1hA1 LYS 65 HD3 -0.04 0.01 0.00 -0.04 1.68 1.61 1j1hA1 LYS 65 HE2 0.05 -0.03 0.00 -0.04 2.99 2.98 1j1hA1 LYS 65 HE3 0.09 -0.01 0.00 -0.04 2.99 3.04 1j1hA1 GLY 66 H -0.12 0.05 -0.45 -0.55 8.43 7.37 1j1hA1 GLY 66 HA2 -0.15 0.14 0.68 -0.51 4.01 4.17 1j1hA1 GLY 66 HA3 -0.13 -0.05 0.29 -0.51 4.01 3.62 1j1hA1 SER 67 H -0.24 0.31 0.02 -0.55 8.46 8.01 1j1hA1 SER 67 HA -0.46 -0.02 0.52 -0.75 4.49 3.77 1j1hA1 SER 67 HB2 -0.14 -0.08 0.09 -0.04 3.95 3.78 1j1hA1 SER 67 HB3 -0.15 0.10 0.09 -0.04 3.93 3.93 1j1hA1 TYR 68 H -0.22 -0.01 0.07 -0.55 8.29 7.58 1j1hA1 TYR 68 HA -0.01 0.27 0.81 -0.75 4.56 4.89 1j1hA1 TYR 68 HB2 -0.01 -0.08 0.06 -0.04 3.06 2.99 1j1hA1 TYR 68 HB3 -0.01 -0.03 0.15 -0.04 2.98 3.06 1j1hA1 TYR 68 HD2 -0.00 -0.02 -0.08 -0.04 7.15 7.01 1j1hA1 TYR 68 HE2 0.00 -0.05 -0.05 -0.04 6.85 6.71 1j1hA1 ALA 69 H 0.17 0.14 0.10 -0.55 8.40 8.27 1j1hA1 ALA 69 HA 0.04 0.08 0.37 -0.75 4.34 4.08 1j1hA1 ALA 69 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 1j1hA1 ASN 70 H 0.08 -0.02 -0.44 -0.55 8.53 7.61 1j1hA1 ASN 70 HA -0.02 0.12 0.38 -0.75 4.76 4.49 1j1hA1 ASN 70 HB2 -0.02 0.18 0.07 -0.04 2.88 3.08 1j1hA1 ASN 70 HB3 0.01 -0.09 -0.14 -0.04 2.79 2.52 1j1hA1 ASN 70 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 1j1hA1 ASN 70 HD22 -0.02 -0.01 -0.07 -0.04 7.74 7.59 1j1hA1 VAL 71 H -0.02 0.19 0.04 -0.55 8.24 7.90 1j1hA1 VAL 71 HA 0.05 0.12 0.78 -0.75 4.13 4.33 1j1hA1 VAL 71 HB 0.00 0.10 -0.01 -0.04 2.12 2.17 1j1hA1 VAL 71 HG13 0.03 -0.02 0.02 -0.04 0.97 0.96 1j1hA1 VAL 71 HG23 -0.10 0.01 0.11 -0.04 0.95 0.93 1j1hA1 ASP 72 H 0.01 0.14 0.16 -0.55 8.40 8.16 1j1hA1 ASP 72 HA -0.03 0.13 0.60 -0.75 4.63 4.57 1j1hA1 ASP 72 HB2 0.00 0.00 0.07 -0.04 2.71 2.74 1j1hA1 ASP 72 HB3 -0.01 -0.02 -0.03 -0.04 2.70 2.59 1j1hA1 PRO 73 HA -0.00 0.09 0.47 -0.51 4.44 4.48 1j1hA1 PRO 73 HB2 -0.01 -0.26 0.13 -0.04 2.28 2.09 1j1hA1 PRO 73 HB3 -0.01 0.23 0.31 -0.04 2.02 2.52 1j1hA1 PRO 73 HG2 0.00 -0.32 0.19 -0.04 2.03 1.85 1j1hA1 PRO 73 HG3 -0.00 0.21 0.29 -0.04 2.03 2.48 1j1hA1 PRO 73 HD2 -0.02 0.06 0.17 -0.04 3.68 3.85 1j1hA1 PRO 73 HD3 -0.04 0.32 0.32 -0.04 3.65 4.21 1j1hA1 ARG 74 H -0.01 -0.04 0.11 -0.55 8.46 7.97 1j1hA1 ARG 74 HA -0.00 0.13 0.33 -0.75 4.34 4.05 1j1hA1 ARG 74 HB2 -0.02 -0.03 -0.46 -0.04 1.90 1.35 1j1hA1 ARG 74 HB3 -0.03 -0.05 -0.18 -0.04 1.80 1.50 1j1hA1 ARG 74 HG2 -0.00 0.34 0.22 -0.04 1.67 2.18 1j1hA1 ARG 74 HG3 -0.01 -0.06 -0.06 -0.04 1.67 1.50 1j1hA1 ARG 74 HD2 -0.00 -0.13 -0.09 -0.04 3.22 2.95 1j1hA1 ARG 74 HD3 -0.00 -0.02 0.05 -0.04 3.22 3.21 1j1hA1 ARG 75 H -0.03 0.08 0.08 -0.55 8.46 8.05 1j1hA1 ARG 75 HA -0.04 0.09 0.32 -0.75 4.34 3.96 1j1hA1 ARG 75 HB2 -0.01 0.09 0.02 -0.04 1.90 1.96 1j1hA1 ARG 75 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.82 1j1hA1 ARG 75 HG2 0.07 -0.17 -0.60 -0.04 1.67 0.92 1j1hA1 ARG 75 HG3 0.09 0.07 -0.12 -0.04 1.67 1.67 1j1hA1 ARG 75 HD2 0.06 -0.01 0.04 -0.04 3.22 3.26 1j1hA1 ARG 75 HD3 0.02 -0.33 0.04 -0.04 3.22 2.92 1j1hA1 LYS 76 H 0.02 -0.09 -0.44 -0.55 8.42 7.35 1j1hA1 LYS 76 HA 0.02 -0.02 0.26 -0.75 4.32 3.83 1j1hA1 LYS 76 HB2 0.03 -0.08 0.00 -0.04 1.87 1.79 1j1hA1 LYS 76 HB3 0.04 0.30 -0.10 -0.04 1.79 1.99 1j1hA1 LYS 76 HG2 0.05 -0.07 0.01 -0.04 1.46 1.41 1j1hA1 LYS 76 HG3 0.07 0.31 -0.14 -0.04 1.46 1.66 1j1hA1 LYS 76 HD2 0.06 -0.01 -0.25 -0.04 1.69 1.45 1j1hA1 LYS 76 HD3 0.04 -0.08 0.04 -0.04 1.68 1.63 1j1hA1 LYS 76 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.92 1j1hA1 LYS 76 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1j1hA1 ARG 77 H 0.08 0.36 -0.72 -0.55 8.46 7.62 1j1hA1 ARG 77 HA 0.12 -0.07 0.24 -0.75 4.34 3.88 1j1hA1 ARG 77 HB2 0.14 -0.14 0.20 -0.04 1.90 2.05 1j1hA1 ARG 77 HB3 0.08 0.08 -0.10 -0.04 1.80 1.83 1j1hA1 ARG 77 HG2 0.10 0.02 -0.26 -0.04 1.67 1.49 1j1hA1 ARG 77 HG3 0.17 -0.15 -0.12 -0.04 1.67 1.53 1j1hA1 ARG 77 HD2 0.07 -0.02 0.03 -0.04 3.22 3.26 1j1hA1 ARG 77 HD3 0.04 0.04 0.09 -0.04 3.22 3.36 1j1hA1 LYS 78 H 0.16 -0.18 0.29 -0.55 8.42 8.14 1j1hA1 LYS 78 HA 0.15 -0.08 0.45 -0.75 4.32 4.09 1j1hA1 LYS 78 HB2 0.20 -0.02 -0.21 -0.04 1.87 1.79 1j1hA1 LYS 78 HB3 0.07 0.20 0.53 -0.04 1.79 2.54 1j1hA1 LYS 78 HG2 -0.11 0.02 0.09 -0.04 1.46 1.41 1j1hA1 LYS 78 HG3 -0.20 -0.08 0.01 -0.04 1.46 1.16 1j1hA1 LYS 78 HD2 0.14 -0.04 -0.00 -0.04 1.69 1.75 1j1hA1 LYS 78 HD3 0.32 -0.01 -0.02 -0.04 1.68 1.93 1j1hA1 LYS 78 HE2 0.09 0.02 -0.01 -0.04 2.99 3.05 1j1hA1 LYS 78 HE3 0.05 0.06 0.08 -0.04 2.99 3.13 1j1hA1 LEU 79 H 0.05 -0.22 0.20 -0.55 8.37 7.86 1j1hA1 LEU 79 HA 0.01 0.02 0.30 -0.75 4.35 3.92 1j1hA1 LEU 79 HB2 -0.03 0.06 -0.11 -0.04 1.64 1.52 1j1hA1 LEU 79 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.54 1j1hA1 LEU 79 HG 0.11 -0.12 0.05 -0.04 1.64 1.64 1j1hA1 LEU 79 HD13 0.11 -0.04 -0.26 -0.04 0.93 0.69 1j1hA1 LEU 79 HD23 0.16 0.02 -0.10 -0.04 0.89 0.93 1j1hA1 LEU 80 H -0.10 0.11 0.06 -0.55 8.37 7.89 1j1hA1 LEU 80 HA -0.19 0.11 0.96 -0.75 4.35 4.47 1j1hA1 LEU 80 HB2 -0.14 0.16 0.30 -0.04 1.64 1.92 1j1hA1 LEU 80 HB3 -0.18 -0.06 0.08 -0.04 1.64 1.43 1j1hA1 LEU 80 HG -0.12 0.14 -0.02 -0.04 1.64 1.60 1j1hA1 LEU 80 HD13 -0.09 0.01 0.08 -0.04 0.93 0.89 1j1hA1 LEU 80 HD23 -0.13 -0.02 0.06 -0.04 0.89 0.76 1j1hA1 LEU 81 H -0.20 0.18 0.10 -0.55 8.37 7.91 1j1hA1 LEU 81 HA -0.22 0.13 0.94 -0.75 4.35 4.44 1j1hA1 LEU 81 HB2 -0.31 -0.06 -0.19 -0.04 1.64 1.05 1j1hA1 LEU 81 HB3 -0.23 0.05 -0.38 -0.04 1.64 1.04 1j1hA1 LEU 81 HG -0.61 0.01 -0.32 -0.04 1.64 0.67 1j1hA1 LEU 81 HD13 -1.66 -0.01 -0.37 -0.04 0.93 -1.15 1j1hA1 LEU 81 HD23 -0.18 -0.05 -0.38 -0.04 0.89 0.24 1j1hA1 HIS 82 H -0.10 0.24 0.16 -0.55 8.41 8.17 1j1hA1 HIS 82 HA -0.05 0.13 0.43 -0.75 4.63 4.38 1j1hA1 HIS 82 HB2 -0.02 0.08 0.22 -0.04 3.26 3.50 1j1hA1 HIS 82 HB3 0.00 -0.12 0.08 -0.04 3.20 3.12 1j1hA1 HIS 82 HD2 -0.04 -0.01 0.09 -0.04 6.97 6.96 1j1hA1 HIS 82 HE1 -0.01 0.05 0.02 -0.04 7.75 7.77 1j1hA1 LYS 83 H 0.08 0.24 0.24 -0.55 8.42 8.43 1j1hA1 LYS 83 HA 0.03 -0.01 0.29 -0.75 4.32 3.87 1j1hA1 LYS 83 HB2 0.03 0.13 0.17 -0.04 1.87 2.16 1j1hA1 LYS 83 HB3 0.04 0.02 0.04 -0.04 1.79 1.85 1j1hA1 LYS 83 HG2 0.07 -0.30 -0.31 -0.04 1.46 0.87 1j1hA1 LYS 83 HG3 0.04 0.43 -0.77 -0.04 1.46 1.12 1j1hA1 LYS 83 HD2 0.13 -0.02 -0.33 -0.04 1.69 1.44 1j1hA1 LYS 83 HD3 0.11 -0.11 -0.18 -0.04 1.68 1.46 1j1hA1 LYS 83 HE2 0.07 0.11 -0.00 -0.04 2.99 3.13 1j1hA1 LYS 83 HE3 0.04 0.04 -0.02 -0.04 2.99 3.01 1j1hA1 HIS 84 H 0.12 0.12 -0.23 -0.55 8.41 7.88 1j1hA1 HIS 84 HA 0.02 0.09 0.34 -0.75 4.63 4.32 1j1hA1 HIS 84 HB2 -0.02 -0.05 0.07 -0.04 3.26 3.23 1j1hA1 HIS 84 HB3 -0.00 0.07 -0.08 -0.04 3.20 3.14 1j1hA1 HIS 84 HD2 0.01 -0.03 -0.06 -0.04 6.97 6.84 1j1hA1 HIS 84 HE1 -0.01 0.03 -0.00 -0.04 7.75 7.73 1j1hA1 GLU 85 H 0.14 0.13 -0.58 -0.55 8.60 7.74 1j1hA1 GLU 85 HA 0.09 0.09 0.45 -0.75 4.29 4.18 1j1hA1 GLU 85 HB2 -0.01 0.10 -0.04 -0.04 2.09 2.10 1j1hA1 GLU 85 HB3 0.10 -0.17 0.05 -0.04 1.99 1.93 1j1hA1 GLU 85 HG2 0.16 -0.14 0.04 -0.04 2.34 2.35 1j1hA1 GLU 85 HG3 0.14 0.12 0.15 -0.04 2.34 2.72 1j1hA1 LEU 86 H 0.01 0.43 -0.26 -0.55 8.37 8.01 1j1hA1 LEU 86 HA -0.08 0.03 0.31 -0.75 4.35 3.85 1j1hA1 LEU 86 HB2 -0.10 0.04 -0.18 -0.04 1.64 1.36 1j1hA1 LEU 86 HB3 0.04 0.02 0.05 -0.04 1.64 1.71 1j1hA1 LEU 86 HG 0.19 0.04 -0.29 -0.04 1.64 1.53 1j1hA1 LEU 86 HD13 -0.01 0.08 -0.11 -0.04 0.93 0.84 1j1hA1 LEU 86 HD23 0.12 -0.06 -0.04 -0.04 0.89 0.86 1j1hA1 ARG 87 H 0.08 0.52 -0.07 -0.55 8.46 8.43 1j1hA1 ARG 87 HA 0.05 0.04 0.39 -0.75 4.34 4.07 1j1hA1 ARG 87 HB2 0.10 -0.04 0.06 -0.04 1.90 1.98 1j1hA1 ARG 87 HB3 0.04 0.07 -0.02 -0.04 1.80 1.85 1j1hA1 ARG 87 HG2 0.02 0.04 -0.10 -0.04 1.67 1.58 1j1hA1 ARG 87 HG3 0.06 -0.02 0.06 -0.04 1.67 1.72 1j1hA1 ARG 87 HD2 0.12 -0.03 -0.01 -0.04 3.22 3.25 1j1hA1 ARG 87 HD3 0.06 0.01 -0.03 -0.04 3.22 3.22 1j1hA1 ARG 88 H 0.03 0.30 -0.36 -0.55 8.46 7.88 1j1hA1 ARG 88 HA -0.03 0.09 0.44 -0.75 4.34 4.09 1j1hA1 ARG 88 HB2 -0.04 0.12 0.14 -0.04 1.90 2.08 1j1hA1 ARG 88 HB3 0.02 -0.00 0.10 -0.04 1.80 1.88 1j1hA1 ARG 88 HG2 -0.01 0.01 -0.07 -0.04 1.67 1.55 1j1hA1 ARG 88 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.64 1j1hA1 ARG 88 HD2 -0.09 -0.01 0.01 -0.04 3.22 3.08 1j1hA1 ARG 88 HD3 -0.06 -0.01 -0.00 -0.04 3.22 3.11 1j1hA1 LEU 89 H 0.09 0.37 -0.16 -0.55 8.37 8.13 1j1hA1 LEU 89 HA -0.01 0.05 0.35 -0.75 4.35 3.99 1j1hA1 LEU 89 HB2 0.02 0.15 -0.59 -0.04 1.64 1.17 1j1hA1 LEU 89 HB3 0.30 0.18 -0.09 -0.04 1.64 1.99 1j1hA1 LEU 89 HG -0.55 -0.15 -0.32 -0.04 1.64 0.58 1j1hA1 LEU 89 HD13 0.16 -0.04 -0.42 -0.04 0.93 0.59 1j1hA1 LEU 89 HD23 -0.14 -0.04 -0.42 -0.04 0.89 0.25 1j1hA1 LEU 90 H 0.06 0.36 -0.21 -0.55 8.37 8.03 1j1hA1 LEU 90 HA -0.08 0.01 0.37 -0.75 4.35 3.90 1j1hA1 LEU 90 HB2 0.06 -0.08 -0.00 -0.04 1.64 1.58 1j1hA1 LEU 90 HB3 -0.13 0.32 0.11 -0.04 1.64 1.91 1j1hA1 LEU 90 HG -0.55 -0.08 -0.05 -0.04 1.64 0.92 1j1hA1 LEU 90 HD13 -1.83 0.01 -0.35 -0.04 0.93 -1.28 1j1hA1 LEU 90 HD23 -0.20 -0.02 0.01 -0.04 0.89 0.63 1j1hA1 GLY 91 H -0.11 0.30 -0.51 -0.55 8.43 7.56 1j1hA1 GLY 91 HA2 -0.21 -0.01 0.31 -0.51 4.01 3.60 1j1hA1 GLY 91 HA3 -0.10 0.15 0.28 -0.51 4.01 3.83 1j1hA1 LYS 92 H -0.08 0.25 -0.75 -0.55 8.42 7.28 1j1hA1 LYS 92 HA -0.05 0.15 0.62 -0.75 4.32 4.29 1j1hA1 LYS 92 HB2 -0.06 0.11 0.09 -0.04 1.87 1.97 1j1hA1 LYS 92 HB3 -0.05 -0.06 -0.04 -0.04 1.79 1.60 1j1hA1 LYS 92 HG2 -0.04 0.01 -0.13 -0.04 1.46 1.26 1j1hA1 LYS 92 HG3 -0.04 0.06 -0.00 -0.04 1.46 1.44 1j1hA1 LYS 92 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 1j1hA1 LYS 92 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.51 1j1hA1 LYS 92 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.90 1j1hA1 LYS 92 HE3 -0.03 0.05 -0.00 -0.04 2.99 2.96 1j1hA1 VAL 93 H -0.09 0.27 -0.08 -0.55 8.24 7.78 1j1hA1 VAL 93 HA -0.08 -0.02 0.31 -0.75 4.13 3.60 1j1hA1 VAL 93 HB -0.06 0.04 -0.29 -0.04 2.12 1.77 1j1hA1 VAL 93 HG13 -0.10 -0.06 -0.06 -0.04 0.97 0.71 1j1hA1 VAL 93 HG23 -0.10 -0.02 0.04 -0.04 0.95 0.83 1j1hA1 GLU 94 H -0.11 0.29 -0.48 -0.55 8.60 7.76 1j1hA1 GLU 94 HA -0.02 -0.01 0.24 -0.75 4.29 3.74 1j1hA1 GLU 94 HB2 -0.13 -0.00 0.02 -0.04 2.09 1.93 1j1hA1 GLU 94 HB3 -0.06 0.11 -0.09 -0.04 1.99 1.91 1j1hA1 GLU 94 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 1j1hA1 GLU 94 HG3 0.02 -0.05 0.04 -0.04 2.34 2.30 1j1hA1 GLN 95 H -0.05 0.30 -0.95 -0.55 8.47 7.23 1j1hA1 GLN 95 HA -0.02 -0.01 0.31 -0.75 4.36 3.88 1j1hA1 GLN 95 HB2 -0.04 0.27 0.15 -0.04 2.15 2.49 1j1hA1 GLN 95 HB3 -0.03 -0.09 0.11 -0.04 2.02 1.97 1j1hA1 GLN 95 HG2 -0.02 -0.02 0.04 -0.04 2.40 2.37 1j1hA1 GLN 95 HG3 -0.03 0.03 0.07 -0.04 2.39 2.42 1j1hA1 GLN 95 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 1j1hA1 GLN 95 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 1j1hA1 LYS 96 H -0.03 0.09 -0.09 -0.55 8.42 7.83 1j1hA1 LYS 96 HA -0.01 0.04 0.42 -0.75 4.32 4.01 1j1hA1 LYS 96 HB2 -0.01 0.34 0.01 -0.04 1.87 2.16 1j1hA1 LYS 96 HB3 -0.01 -0.09 0.00 -0.04 1.79 1.65 1j1hA1 LYS 96 HG2 -0.01 -0.05 -0.14 -0.04 1.46 1.22 1j1hA1 LYS 96 HG3 -0.00 -0.01 0.09 -0.04 1.46 1.49 1j1hA1 LYS 96 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.62 1j1hA1 LYS 96 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.60 1j1hA1 LYS 96 HE2 0.00 -0.03 0.07 -0.04 2.99 2.99 1j1hA1 LYS 96 HE3 -0.00 0.19 0.11 -0.04 2.99 3.24 1j1hA1 GLY 97 H -0.01 0.20 0.17 -0.55 8.43 8.24 1j1hA1 GLY 97 HA2 -0.02 0.04 0.35 -0.51 4.01 3.87 1j1hA1 GLY 97 HA3 -0.04 0.11 0.72 -0.51 4.01 4.30 1j1hA1 LEU 98 H -0.04 0.12 0.10 -0.55 8.37 8.00 1j1hA1 LEU 98 HA -0.17 0.43 1.15 -0.75 4.35 5.02 1j1hA1 LEU 98 HB2 -0.07 0.33 0.21 -0.04 1.64 2.07 1j1hA1 LEU 98 HB3 -0.10 -0.06 0.04 -0.04 1.64 1.47 1j1hA1 LEU 98 HG -0.13 0.03 -0.29 -0.04 1.64 1.20 1j1hA1 LEU 98 HD13 -0.09 -0.01 -0.49 -0.04 0.93 0.31 1j1hA1 LEU 98 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.70 1j1hA1 THR 99 H -0.18 0.19 0.33 -0.55 8.28 8.07 1j1hA1 THR 99 HA -0.12 0.26 0.99 -0.75 4.39 4.77 1j1hA1 THR 99 HB -0.39 -0.00 -0.03 -0.04 4.32 3.85 1j1hA1 THR 99 HG23 -0.51 0.05 0.01 -0.04 1.22 0.72 1j1hA1 LEU 100 H -0.29 0.29 0.19 -0.55 8.37 8.01 1j1hA1 LEU 100 HA -0.16 0.17 0.84 -0.75 4.35 4.45 1j1hA1 LEU 100 HB2 0.04 -0.06 -0.07 -0.04 1.64 1.51 1j1hA1 LEU 100 HB3 -0.03 0.05 -0.06 -0.04 1.64 1.55 1j1hA1 LEU 100 HG -0.00 0.01 -0.24 -0.04 1.64 1.36 1j1hA1 LEU 100 HD13 0.09 0.06 0.30 -0.04 0.93 1.35 1j1hA1 LEU 100 HD23 0.14 0.11 0.01 -0.04 0.89 1.10 1j1hA1 VAL 101 H -0.21 0.25 0.07 -0.55 8.24 7.80 1j1hA1 VAL 101 HA -0.17 0.17 0.53 -0.75 4.13 3.90 1j1hA1 VAL 101 HB -0.27 0.11 -0.35 -0.04 2.12 1.57 1j1hA1 VAL 101 HG13 -0.19 -0.01 0.02 -0.04 0.97 0.75 1j1hA1 VAL 101 HG23 -0.28 -0.01 -0.11 -0.04 0.95 0.50 1j1hA1 PRO 102 HA -0.15 0.19 0.29 -0.51 4.44 4.26 1j1hA1 PRO 102 HB2 -0.03 0.07 0.01 -0.04 2.28 2.30 1j1hA1 PRO 102 HB3 0.11 -0.02 -0.14 -0.04 2.02 1.93 1j1hA1 PRO 102 HG2 -0.31 0.08 -0.11 -0.04 2.03 1.65 1j1hA1 PRO 102 HG3 0.02 0.00 -0.10 -0.04 2.03 1.91 1j1hA1 PRO 102 HD2 -0.32 0.10 -0.05 -0.04 3.68 3.37 1j1hA1 PRO 102 HD3 -0.07 0.12 -0.11 -0.04 3.65 3.55 1j1hA1 LEU 103 H -0.23 0.44 -0.43 -0.55 8.37 7.60 1j1hA1 LEU 103 HA -0.20 -0.11 0.23 -0.75 4.35 3.51 1j1hA1 LEU 103 HB2 -0.00 0.07 -0.12 -0.04 1.64 1.55 1j1hA1 LEU 103 HB3 -0.03 -0.17 0.03 -0.04 1.64 1.43 1j1hA1 LEU 103 HG -0.14 0.22 0.05 -0.04 1.64 1.73 1j1hA1 LEU 103 HD13 -0.06 0.02 -0.30 -0.04 0.93 0.56 1j1hA1 LEU 103 HD23 -0.11 -0.04 0.09 -0.04 0.89 0.79 1j1hA1 LYS 104 H 0.02 0.14 -0.40 -0.55 8.42 7.63 1j1hA1 LYS 104 HA 0.39 0.17 0.98 -0.75 4.32 5.11 1j1hA1 LYS 104 HB2 0.09 -0.09 0.04 -0.04 1.87 1.87 1j1hA1 LYS 104 HB3 0.20 0.07 -0.09 -0.04 1.79 1.93 1j1hA1 LYS 104 HG2 0.22 -0.08 0.03 -0.04 1.46 1.59 1j1hA1 LYS 104 HG3 0.11 -0.03 -0.06 -0.04 1.46 1.44 1j1hA1 LYS 104 HD2 0.38 0.12 -0.06 -0.04 1.69 2.09 1j1hA1 LYS 104 HD3 0.23 -0.00 0.04 -0.04 1.68 1.91 1j1hA1 LYS 104 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.88 1j1hA1 LYS 104 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.90 1j1hA1 ILE 105 H 0.54 0.28 -0.01 -0.55 8.25 8.50 1j1hA1 ILE 105 HA 0.30 0.25 1.07 -0.75 4.18 5.03 1j1hA1 ILE 105 HB 0.47 0.00 0.03 -0.04 1.89 2.36 1j1hA1 ILE 105 HG12 0.32 -0.01 -0.08 -0.04 1.49 1.67 1j1hA1 ILE 105 HG13 0.52 0.06 -0.21 -0.04 1.21 1.53 1j1hA1 ILE 105 HG23 0.54 -0.01 -0.26 -0.04 0.93 1.16 1j1hA1 ILE 105 HD13 0.45 -0.03 -0.13 -0.04 0.88 1.12 1j1hA1 TYR 106 H 0.27 0.62 0.32 -0.55 8.29 8.95 1j1hA1 TYR 106 HA 0.15 0.23 0.91 -0.75 4.56 5.09 1j1hA1 TYR 106 HB2 0.05 0.02 0.19 -0.04 3.06 3.28 1j1hA1 TYR 106 HB3 0.04 -0.03 0.04 -0.04 2.98 3.00 1j1hA1 TYR 106 HD2 0.07 -0.02 -0.13 -0.04 7.15 7.03 1j1hA1 TYR 106 HE2 0.05 0.00 -0.00 -0.04 6.85 6.86 1j1hA1 PHE 107 H 0.08 0.21 0.26 -0.55 8.34 8.34 1j1hA1 PHE 107 HA 0.08 0.18 1.02 -0.75 4.62 5.14 1j1hA1 PHE 107 HB2 -0.02 0.06 -0.10 -0.04 3.15 3.04 1j1hA1 PHE 107 HB3 0.01 -0.06 -0.17 -0.04 3.06 2.80 1j1hA1 PHE 107 HD2 0.04 -0.00 -0.40 -0.04 7.28 6.87 1j1hA1 PHE 107 HE2 0.05 -0.04 -0.31 -0.04 7.38 7.04 1j1hA1 PHE 107 HZ 0.04 -0.03 -0.20 -0.04 7.32 7.09 1j1hA1 ASN 108 H 0.12 0.23 0.09 -0.55 8.53 8.43 1j1hA1 ASN 108 HA 0.11 0.17 0.74 -0.75 4.76 5.03 1j1hA1 ASN 108 HB2 0.11 0.29 0.04 -0.04 2.88 3.29 1j1hA1 ASN 108 HB3 0.09 -0.20 0.04 -0.04 2.79 2.68 1j1hA1 ASN 108 HD21 0.14 0.01 -0.13 -0.04 7.03 7.00 1j1hA1 ASN 108 HD22 0.13 0.02 -0.02 -0.04 7.74 7.82 1j1hA1 GLU 109 H 0.08 0.26 0.15 -0.55 8.60 8.54 1j1hA1 GLU 109 HA 0.09 0.07 0.40 -0.75 4.29 4.10 1j1hA1 GLU 109 HB2 0.05 0.03 0.16 -0.04 2.09 2.28 1j1hA1 GLU 109 HB3 0.04 0.04 0.05 -0.04 1.99 2.08 1j1hA1 GLU 109 HG2 0.05 0.00 0.22 -0.04 2.34 2.57 1j1hA1 GLU 109 HG3 0.04 0.03 0.14 -0.04 2.34 2.51 1j1hA1 ARG 110 H 0.08 0.01 -0.80 -0.55 8.46 7.20 1j1hA1 ARG 110 HA 0.05 0.16 0.55 -0.75 4.34 4.35 1j1hA1 ARG 110 HB2 0.04 -0.05 0.03 -0.04 1.90 1.87 1j1hA1 ARG 110 HB3 0.04 0.03 0.03 -0.04 1.80 1.86 1j1hA1 ARG 110 HG2 -0.00 0.03 0.06 -0.04 1.67 1.71 1j1hA1 ARG 110 HG3 0.01 0.00 -0.02 -0.04 1.67 1.63 1j1hA1 ARG 110 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 1j1hA1 ARG 110 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1j1hA1 GLY 111 H 0.10 0.22 -0.63 -0.55 8.43 7.57 1j1hA1 GLY 111 HA2 0.08 -0.26 0.40 -0.51 4.01 3.72 1j1hA1 GLY 111 HA3 0.08 0.10 0.45 -0.51 4.01 4.14 1j1hA1 TYR 112 H 0.13 0.13 -0.30 -0.55 8.29 7.70 1j1hA1 TYR 112 HA -0.08 0.18 0.81 -0.75 4.56 4.71 1j1hA1 TYR 112 HB2 -0.02 -0.03 -0.19 -0.04 3.06 2.79 1j1hA1 TYR 112 HB3 -0.03 -0.03 -0.04 -0.04 2.98 2.84 1j1hA1 TYR 112 HD2 -0.02 0.06 -0.20 -0.04 7.15 6.95 1j1hA1 TYR 112 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.74 1j1hA1 ALA 113 H -0.37 0.19 -0.03 -0.55 8.40 7.65 1j1hA1 ALA 113 HA -0.30 0.16 0.96 -0.75 4.34 4.40 1j1hA1 ALA 113 HB3 -1.45 -0.05 0.15 -0.04 1.41 0.02 1j1hA1 LYS 114 H 0.01 0.24 0.21 -0.55 8.42 8.33 1j1hA1 LYS 114 HA -0.06 0.28 1.06 -0.75 4.32 4.85 1j1hA1 LYS 114 HB2 0.05 -0.04 0.15 -0.04 1.87 1.99 1j1hA1 LYS 114 HB3 0.00 0.02 -0.01 -0.04 1.79 1.77 1j1hA1 LYS 114 HG2 0.01 0.05 -0.19 -0.04 1.46 1.29 1j1hA1 LYS 114 HG3 0.06 -0.00 -0.10 -0.04 1.46 1.38 1j1hA1 LYS 114 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 1j1hA1 LYS 114 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 1j1hA1 LYS 114 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 1j1hA1 LYS 114 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.93 1j1hA1 VAL 115 H 0.00 0.56 0.33 -0.55 8.24 8.58 1j1hA1 VAL 115 HA 0.13 0.49 1.15 -0.75 4.13 5.14 1j1hA1 VAL 115 HB 0.07 -0.13 0.05 -0.04 2.12 2.07 1j1hA1 VAL 115 HG13 0.22 -0.01 -0.25 -0.04 0.97 0.89 1j1hA1 VAL 115 HG23 0.09 0.01 -0.22 -0.04 0.95 0.80 1j1hA1 LEU 116 H 0.07 0.56 0.22 -0.55 8.37 8.68 1j1hA1 LEU 116 HA 0.02 0.34 1.07 -0.75 4.35 5.03 1j1hA1 LEU 116 HB2 0.02 0.08 0.06 -0.04 1.64 1.77 1j1hA1 LEU 116 HB3 -0.02 -0.11 -0.04 -0.04 1.64 1.43 1j1hA1 LEU 116 HG -0.00 0.06 0.07 -0.04 1.64 1.72 1j1hA1 LEU 116 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 1j1hA1 LEU 116 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.71 1j1hA1 LEU 117 H -0.24 0.35 0.35 -0.55 8.37 8.28 1j1hA1 LEU 117 HA -0.41 0.25 0.86 -0.75 4.35 4.29 1j1hA1 LEU 117 HB2 -3.01 0.04 -0.04 -0.04 1.64 -1.40 1j1hA1 LEU 117 HB3 -0.89 -0.16 0.09 -0.04 1.64 0.63 1j1hA1 LEU 117 HG -0.98 0.01 -0.24 -0.04 1.64 0.39 1j1hA1 LEU 117 HD13 -0.29 -0.02 -0.33 -0.04 0.93 0.25 1j1hA1 LEU 117 HD23 -0.26 -0.04 -0.45 -0.04 0.89 0.09 1j1hA1 GLY 118 H -0.25 0.45 0.30 -0.55 8.43 8.38 1j1hA1 GLY 118 HA2 -0.13 0.28 1.00 -0.51 4.01 4.65 1j1hA1 GLY 118 HA3 -0.10 -0.04 0.27 -0.51 4.01 3.63 1j1hA1 LEU 119 H -0.11 0.60 0.17 -0.55 8.37 8.49 1j1hA1 LEU 119 HA -0.14 0.40 0.89 -0.75 4.35 4.74 1j1hA1 LEU 119 HB2 -0.11 0.05 0.14 -0.04 1.64 1.68 1j1hA1 LEU 119 HB3 -0.09 0.24 0.38 -0.04 1.64 2.13 1j1hA1 LEU 119 HG -0.05 -0.22 -0.01 -0.04 1.64 1.32 1j1hA1 LEU 119 HD13 -0.11 0.01 -0.31 -0.04 0.93 0.47 1j1hA1 LEU 119 HD23 -0.06 0.08 -0.18 -0.04 0.89 0.68 1j1hA1 ALA 120 H -0.18 0.19 0.27 -0.55 8.40 8.14 1j1hA1 ALA 120 HA -0.07 0.23 1.04 -0.75 4.34 4.78 1j1hA1 ALA 120 HB3 -0.48 0.01 -0.07 -0.04 1.41 0.83 1j1hA1 ARG 121 H -0.26 0.26 0.17 -0.55 8.46 8.08 1j1hA1 ARG 121 HA -0.21 0.15 0.83 -0.75 4.34 4.36 1j1hA1 ARG 121 HB2 -0.01 -0.05 0.04 -0.04 1.90 1.84 1j1hA1 ARG 121 HB3 -0.05 0.03 0.02 -0.04 1.80 1.77 1j1hA1 ARG 121 HG2 0.07 -0.04 0.11 -0.04 1.67 1.77 1j1hA1 ARG 121 HG3 0.30 0.04 0.24 -0.04 1.67 2.21 1j1hA1 ARG 121 HD2 0.04 0.01 0.02 -0.04 3.22 3.25 1j1hA1 ARG 121 HD3 0.08 0.02 0.02 -0.04 3.22 3.31 1j1hA1 GLY 122 H -0.24 0.62 0.27 -0.55 8.43 8.54 1j1hA1 GLY 122 HA2 -0.19 0.06 0.44 -0.51 4.01 3.81 1j1hA1 GLY 122 HA3 -0.13 0.04 0.39 -0.51 4.01 3.80 1j1hA1 LYS 123 H -0.06 0.05 -0.28 -0.55 8.42 7.58 1j1hA1 LYS 123 HA 0.02 0.21 0.61 -0.75 4.32 4.40 1j1hA1 LYS 123 HB2 -0.01 0.05 0.08 -0.04 1.87 1.94 1j1hA1 LYS 123 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 1j1hA1 LYS 123 HG2 -0.02 -0.07 -0.14 -0.04 1.46 1.19 1j1hA1 LYS 123 HG3 -0.01 0.04 -0.00 -0.04 1.46 1.45 1j1hA1 LYS 123 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1j1hA1 LYS 123 HD3 0.01 0.07 -0.00 -0.04 1.68 1.71 1j1hA1 LYS 123 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1j1hA1 LYS 123 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93