============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 2 1.000 -12.486 18.189 -8.478 -99.200 -91.000 PHE 10 1.000 6.268 2.725 -6.978 -99.200 -91.000 PHE 19 1.000 12.199 10.087 -9.852 -99.200 -91.000 PHE 22 1.000 7.990 3.684 0.703 -99.200 -91.000 TYR 25 0.840 9.953 -3.238 2.442 -99.200 -91.000 HIS 52 0.900 -4.722 0.204 -0.944 -99.200 -91.000 PHE 55 1.000 4.135 -10.341 -5.817 -99.200 -91.000 TYR 59 0.840 -2.996 -5.902 -14.917 -99.200 -91.000 HIS 78 0.900 -9.558 -0.080 0.336 -99.200 -91.000 HIS 87 0.900 -6.382 -12.516 -5.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqoA19 LEU 1 HA -0.13 -0.14 0.24 -0.75 4.35 3.57 1iqoA19 LEU 1 HB2 -0.15 -0.01 0.04 -0.04 1.64 1.48 1iqoA19 LEU 1 HB3 -0.13 -0.01 0.08 -0.04 1.64 1.54 1iqoA19 LEU 1 HG -0.41 0.02 0.13 -0.04 1.64 1.33 1iqoA19 LEU 1 HD13 -0.14 0.00 0.04 -0.04 0.93 0.80 1iqoA19 LEU 1 HD23 -0.14 0.00 0.04 -0.04 0.89 0.74 1iqoA19 PHE 2 H 0.02 0.05 0.08 -0.55 8.34 7.94 1iqoA19 PHE 2 HA -0.00 0.23 0.81 -0.75 4.62 4.90 1iqoA19 PHE 2 HB2 -0.00 -0.04 -0.03 -0.04 3.15 3.04 1iqoA19 PHE 2 HB3 -0.00 0.02 0.14 -0.04 3.06 3.17 1iqoA19 PHE 2 HD2 -0.00 -0.02 -0.01 -0.04 7.28 7.21 1iqoA19 PHE 2 HE2 -0.00 -0.03 -0.02 -0.04 7.38 7.28 1iqoA19 PHE 2 HZ -0.00 -0.04 -0.03 -0.04 7.32 7.22 1iqoA19 ILE 3 H 0.03 0.00 0.01 -0.55 8.25 7.75 1iqoA19 ILE 3 HA 0.02 -0.00 0.38 -0.75 4.18 3.83 1iqoA19 ILE 3 HB 0.05 0.18 0.10 -0.04 1.89 2.17 1iqoA19 ILE 3 HG12 0.01 0.00 -0.03 -0.04 1.49 1.42 1iqoA19 ILE 3 HG13 0.01 -0.09 -0.15 -0.04 1.21 0.94 1iqoA19 ILE 3 HG23 0.01 -0.00 -0.05 -0.04 0.93 0.84 1iqoA19 ILE 3 HD13 0.03 0.02 -0.11 -0.04 0.88 0.77 1iqoA19 ALA 4 H 0.04 0.06 0.07 -0.55 8.40 8.02 1iqoA19 ALA 4 HA 0.03 0.15 0.67 -0.75 4.34 4.43 1iqoA19 ALA 4 HB3 0.04 -0.01 0.06 -0.04 1.41 1.45 1iqoA19 THR 5 H 0.01 0.22 0.17 -0.55 8.28 8.13 1iqoA19 THR 5 HA -0.01 0.14 0.60 -0.75 4.39 4.36 1iqoA19 THR 5 HB -0.02 -0.04 -0.12 -0.04 4.32 4.11 1iqoA19 THR 5 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 1iqoA19 LEU 6 H -0.02 0.57 0.34 -0.55 8.37 8.71 1iqoA19 LEU 6 HA -0.02 0.00 0.46 -0.75 4.35 4.03 1iqoA19 LEU 6 HB2 -0.02 0.11 0.17 -0.04 1.64 1.85 1iqoA19 LEU 6 HB3 -0.05 -0.05 0.18 -0.04 1.64 1.68 1iqoA19 LEU 6 HG 0.01 -0.01 -0.01 -0.04 1.64 1.59 1iqoA19 LEU 6 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 1iqoA19 LEU 6 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.71 1iqoA19 LYS 7 H -0.04 0.22 0.27 -0.55 8.42 8.32 1iqoA19 LYS 7 HA -0.12 0.12 0.81 -0.75 4.32 4.38 1iqoA19 LYS 7 HB2 -0.04 0.11 0.11 -0.04 1.87 2.00 1iqoA19 LYS 7 HB3 -0.06 -0.04 0.04 -0.04 1.79 1.68 1iqoA19 LYS 7 HG2 -0.10 -0.01 -0.08 -0.04 1.46 1.23 1iqoA19 LYS 7 HG3 -0.05 0.01 -0.10 -0.04 1.46 1.28 1iqoA19 LYS 7 HD2 -0.05 0.01 -0.05 -0.04 1.69 1.56 1iqoA19 LYS 7 HD3 -0.08 -0.03 -0.14 -0.04 1.68 1.39 1iqoA19 LYS 7 HE2 -0.06 -0.04 -0.09 -0.04 2.99 2.76 1iqoA19 LYS 7 HE3 -0.06 -0.00 -0.14 -0.04 2.99 2.75 1iqoA19 GLY 8 H -0.26 0.40 0.16 -0.55 8.43 8.18 1iqoA19 GLY 8 HA2 -0.15 0.18 0.97 -0.51 4.01 4.50 1iqoA19 GLY 8 HA3 -0.73 0.03 0.36 -0.51 4.01 3.16 1iqoA19 ILE 9 H -0.03 0.24 0.05 -0.55 8.25 7.97 1iqoA19 ILE 9 HA -0.12 0.16 0.72 -0.75 4.18 4.19 1iqoA19 ILE 9 HB 0.03 0.02 0.22 -0.04 1.89 2.11 1iqoA19 ILE 9 HG12 -0.08 -0.00 -0.07 -0.04 1.49 1.30 1iqoA19 ILE 9 HG13 -0.08 -0.07 -0.21 -0.04 1.21 0.80 1iqoA19 ILE 9 HG23 -0.04 0.00 -0.03 -0.04 0.93 0.82 1iqoA19 ILE 9 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.83 1iqoA19 PHE 10 H -0.12 0.36 0.06 -0.55 8.34 8.09 1iqoA19 PHE 10 HA -0.01 0.16 0.87 -0.75 4.62 4.89 1iqoA19 PHE 10 HB2 -0.01 -0.08 0.09 -0.04 3.15 3.11 1iqoA19 PHE 10 HB3 0.01 0.00 0.15 -0.04 3.06 3.18 1iqoA19 PHE 10 HD2 -0.00 -0.03 -0.34 -0.04 7.28 6.86 1iqoA19 PHE 10 HE2 0.01 0.03 0.00 -0.04 7.38 7.37 1iqoA19 PHE 10 HZ 0.04 0.07 0.02 -0.04 7.32 7.41 1iqoA19 THR 11 H 0.10 0.31 0.06 -0.55 8.28 8.20 1iqoA19 THR 11 HA 0.05 -0.04 1.05 -0.75 4.39 4.70 1iqoA19 THR 11 HB 0.00 0.01 -0.06 -0.04 4.32 4.23 1iqoA19 THR 11 HG23 0.02 0.01 -0.06 -0.04 1.22 1.14 1iqoA19 LEU 12 H 0.04 0.23 -0.01 -0.55 8.37 8.08 1iqoA19 LEU 12 HA 0.04 0.01 0.16 -0.75 4.35 3.80 1iqoA19 LEU 12 HB2 0.02 -0.12 0.20 -0.04 1.64 1.69 1iqoA19 LEU 12 HB3 0.02 0.19 -0.08 -0.04 1.64 1.72 1iqoA19 LEU 12 HG 0.01 0.20 -0.26 -0.04 1.64 1.55 1iqoA19 LEU 12 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 1iqoA19 LEU 12 HD23 0.01 0.04 -0.19 -0.04 0.89 0.70 1iqoA19 LYS 13 H 0.01 0.18 0.17 -0.55 8.42 8.23 1iqoA19 LYS 13 HA 0.01 0.06 0.38 -0.75 4.32 4.02 1iqoA19 LYS 13 HB2 0.00 -0.00 0.11 -0.04 1.87 1.94 1iqoA19 LYS 13 HB3 0.00 0.02 0.11 -0.04 1.79 1.88 1iqoA19 LYS 13 HG2 0.01 0.08 0.18 -0.04 1.46 1.69 1iqoA19 LYS 13 HG3 0.01 0.03 0.10 -0.04 1.46 1.55 1iqoA19 LYS 13 HD2 0.01 0.07 0.02 -0.04 1.69 1.75 1iqoA19 LYS 13 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 1iqoA19 LYS 13 HE2 0.03 0.00 -0.15 -0.04 2.99 2.83 1iqoA19 LYS 13 HE3 0.03 -0.09 -0.38 -0.04 2.99 2.50 1iqoA19 ASP 14 H -0.00 0.03 -0.41 -0.55 8.40 7.47 1iqoA19 ASP 14 HA -0.04 0.11 0.56 -0.75 4.63 4.50 1iqoA19 ASP 14 HB2 -0.02 -0.07 0.04 -0.04 2.71 2.62 1iqoA19 ASP 14 HB3 -0.02 0.06 0.00 -0.04 2.70 2.70 1iqoA19 LEU 15 H -0.00 0.32 -0.76 -0.55 8.37 7.38 1iqoA19 LEU 15 HA 0.06 -0.10 0.43 -0.75 4.35 3.99 1iqoA19 LEU 15 HB2 0.16 -0.14 -0.26 -0.04 1.64 1.37 1iqoA19 LEU 15 HB3 0.08 0.07 -0.73 -0.04 1.64 1.01 1iqoA19 LEU 15 HG 0.02 0.13 -0.09 -0.04 1.64 1.65 1iqoA19 LEU 15 HD13 0.01 -0.08 -0.36 -0.04 0.93 0.46 1iqoA19 LEU 15 HD23 0.06 -0.04 -0.27 -0.04 0.89 0.61 1iqoA19 PRO 16 HA -0.18 -0.18 0.23 -0.51 4.44 3.81 1iqoA19 PRO 16 HB2 -0.09 0.04 -0.08 -0.04 2.28 2.11 1iqoA19 PRO 16 HB3 -0.06 -0.03 -0.13 -0.04 2.02 1.76 1iqoA19 PRO 16 HG2 -0.04 0.14 0.04 -0.04 2.03 2.13 1iqoA19 PRO 16 HG3 -0.03 -0.09 0.02 -0.04 2.03 1.89 1iqoA19 PRO 16 HD2 -0.06 0.04 -0.27 -0.04 3.68 3.35 1iqoA19 PRO 16 HD3 -0.03 0.10 -0.10 -0.04 3.65 3.57 1iqoA19 GLU 17 H -1.02 0.96 0.61 -0.55 8.60 8.60 1iqoA19 GLU 17 HA -0.66 0.06 0.25 -0.75 4.29 3.19 1iqoA19 GLU 17 HB2 -1.08 -0.04 0.10 -0.04 2.09 1.03 1iqoA19 GLU 17 HB3 -0.19 0.04 -0.09 -0.04 1.99 1.71 1iqoA19 GLU 17 HG2 0.20 -0.01 0.05 -0.04 2.34 2.54 1iqoA19 GLU 17 HG3 0.24 0.00 0.14 -0.04 2.34 2.69 1iqoA19 GLU 18 H -0.23 0.10 -0.93 -0.55 8.60 7.00 1iqoA19 GLU 18 HA -0.27 0.01 0.17 -0.75 4.29 3.45 1iqoA19 GLU 18 HB2 -0.22 -0.03 -0.10 -0.04 2.09 1.69 1iqoA19 GLU 18 HB3 -0.57 0.11 -0.07 -0.04 1.99 1.42 1iqoA19 GLU 18 HG2 -0.38 0.00 0.12 -0.04 2.34 2.05 1iqoA19 GLU 18 HG3 -0.24 -0.04 0.04 -0.04 2.34 2.07 1iqoA19 PHE 19 H -0.12 0.80 -0.52 -0.55 8.34 7.95 1iqoA19 PHE 19 HA -0.03 0.05 0.55 -0.75 4.62 4.43 1iqoA19 PHE 19 HB2 -0.04 -0.04 0.03 -0.04 3.15 3.06 1iqoA19 PHE 19 HB3 -0.02 -0.07 0.02 -0.04 3.06 2.95 1iqoA19 PHE 19 HD2 -0.01 -0.01 0.07 -0.04 7.28 7.28 1iqoA19 PHE 19 HE2 0.01 -0.08 0.03 -0.04 7.38 7.29 1iqoA19 PHE 19 HZ 0.00 -0.08 0.02 -0.04 7.32 7.23 1iqoA19 ARG 20 H 0.14 0.18 0.01 -0.55 8.46 8.23 1iqoA19 ARG 20 HA 0.02 0.25 0.94 -0.75 4.34 4.79 1iqoA19 ARG 20 HB2 0.04 -0.03 0.02 -0.04 1.90 1.89 1iqoA19 ARG 20 HB3 -0.02 -0.01 -0.13 -0.04 1.80 1.60 1iqoA19 ARG 20 HG2 -0.03 -0.02 -0.04 -0.04 1.67 1.54 1iqoA19 ARG 20 HG3 -0.01 0.06 0.04 -0.04 1.67 1.72 1iqoA19 ARG 20 HD2 0.05 0.07 -0.30 -0.04 3.22 2.99 1iqoA19 ARG 20 HD3 0.00 -0.03 -0.09 -0.04 3.22 3.06 1iqoA19 PRO 21 HA -0.03 -0.12 0.41 -0.51 4.44 4.18 1iqoA19 PRO 21 HB2 0.02 0.03 0.07 -0.04 2.28 2.36 1iqoA19 PRO 21 HB3 0.00 -0.01 0.04 -0.04 2.02 2.01 1iqoA19 PRO 21 HG2 -0.00 0.05 0.07 -0.04 2.03 2.11 1iqoA19 PRO 21 HG3 -0.02 0.09 0.05 -0.04 2.03 2.11 1iqoA19 PRO 21 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 1iqoA19 PRO 21 HD3 -0.01 0.31 0.23 -0.04 3.65 4.14 1iqoA19 PHE 22 H 0.10 0.08 0.20 -0.55 8.34 8.16 1iqoA19 PHE 22 HA 0.10 0.28 0.81 -0.75 4.62 5.06 1iqoA19 PHE 22 HB2 0.05 0.13 0.08 -0.04 3.15 3.37 1iqoA19 PHE 22 HB3 0.15 -0.12 0.15 -0.04 3.06 3.20 1iqoA19 PHE 22 HD2 0.16 -0.02 -0.13 -0.04 7.28 7.25 1iqoA19 PHE 22 HE2 0.11 0.01 -0.04 -0.04 7.38 7.42 1iqoA19 PHE 22 HZ 0.07 0.03 -0.03 -0.04 7.32 7.35 1iqoA19 VAL 23 H 0.25 0.17 0.11 -0.55 8.24 8.23 1iqoA19 VAL 23 HA -0.25 0.18 0.54 -0.75 4.13 3.85 1iqoA19 VAL 23 HB -0.07 0.03 0.06 -0.04 2.12 2.09 1iqoA19 VAL 23 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.91 1iqoA19 VAL 23 HG23 0.22 0.02 -0.09 -0.04 0.95 1.05 1iqoA19 ASP 24 H 0.05 0.02 -0.57 -0.55 8.40 7.36 1iqoA19 ASP 24 HA -0.01 0.11 0.24 -0.75 4.63 4.22 1iqoA19 ASP 24 HB2 0.01 -0.11 -0.04 -0.04 2.71 2.53 1iqoA19 ASP 24 HB3 0.04 0.11 -0.18 -0.04 2.70 2.63 1iqoA19 TYR 25 H 0.04 0.25 -0.66 -0.55 8.29 7.37 1iqoA19 TYR 25 HA 0.02 0.10 0.31 -0.75 4.56 4.24 1iqoA19 TYR 25 HB2 0.02 0.03 -0.01 -0.04 3.06 3.05 1iqoA19 TYR 25 HB3 0.03 0.09 0.01 -0.04 2.98 3.07 1iqoA19 TYR 25 HD2 0.07 0.13 -0.24 -0.04 7.15 7.06 1iqoA19 TYR 25 HE2 0.13 -0.00 -0.05 -0.04 6.85 6.89 1iqoA19 LYS 26 H -0.76 0.30 -0.28 -0.55 8.42 7.12 1iqoA19 LYS 26 HA 0.01 0.06 0.37 -0.75 4.32 4.00 1iqoA19 LYS 26 HB2 -0.18 -0.00 0.05 -0.04 1.87 1.69 1iqoA19 LYS 26 HB3 -0.59 -0.02 0.09 -0.04 1.79 1.22 1iqoA19 LYS 26 HG2 -0.25 -0.04 0.04 -0.04 1.46 1.17 1iqoA19 LYS 26 HG3 -0.18 -0.00 -0.10 -0.04 1.46 1.13 1iqoA19 LYS 26 HD2 -0.17 -0.02 -0.22 -0.04 1.69 1.24 1iqoA19 LYS 26 HD3 -0.25 -0.02 -0.17 -0.04 1.68 1.20 1iqoA19 LYS 26 HE2 -0.08 -0.02 -0.08 -0.04 2.99 2.76 1iqoA19 LYS 26 HE3 -0.10 -0.01 -0.11 -0.04 2.99 2.73 1iqoA19 ALA 27 H -0.09 0.24 -0.62 -0.55 8.40 7.39 1iqoA19 ALA 27 HA -0.05 0.07 0.35 -0.75 4.34 3.95 1iqoA19 ALA 27 HB3 -0.00 0.00 -0.03 -0.04 1.41 1.34 1iqoA19 GLY 28 H 0.02 0.37 -0.37 -0.55 8.43 7.91 1iqoA19 GLY 28 HA2 0.01 0.02 0.88 -0.51 4.01 4.42 1iqoA19 GLY 28 HA3 0.03 0.06 0.32 -0.51 4.01 3.90 1iqoA19 LEU 29 H 0.04 0.23 -0.27 -0.55 8.37 7.82 1iqoA19 LEU 29 HA 0.07 0.12 0.59 -0.75 4.35 4.38 1iqoA19 LEU 29 HB2 0.22 0.13 -0.01 -0.04 1.64 1.94 1iqoA19 LEU 29 HB3 0.07 0.02 0.03 -0.04 1.64 1.72 1iqoA19 LEU 29 HG 0.16 -0.04 -0.04 -0.04 1.64 1.68 1iqoA19 LEU 29 HD13 0.04 -0.00 -0.10 -0.04 0.93 0.83 1iqoA19 LEU 29 HD23 0.05 -0.00 0.07 -0.04 0.89 0.96 1iqoA19 GLU 30 H 0.01 -0.01 -0.29 -0.55 8.60 7.77 1iqoA19 GLU 30 HA 0.01 0.21 0.56 -0.75 4.29 4.31 1iqoA19 GLU 30 HB2 0.01 0.08 -0.20 -0.04 2.09 1.94 1iqoA19 GLU 30 HB3 -0.01 -0.02 -0.00 -0.04 1.99 1.92 1iqoA19 GLU 30 HG2 0.00 0.02 0.08 -0.04 2.34 2.40 1iqoA19 GLU 30 HG3 0.00 0.01 0.03 -0.04 2.34 2.35 1iqoA19 LYS 31 H 0.01 0.22 -0.20 -0.55 8.42 7.89 1iqoA19 LYS 31 HA 0.01 0.01 0.33 -0.75 4.32 3.91 1iqoA19 LYS 31 HB2 0.01 -0.02 0.14 -0.04 1.87 1.96 1iqoA19 LYS 31 HB3 0.01 0.00 -0.08 -0.04 1.79 1.68 1iqoA19 LYS 31 HG2 0.00 0.37 -0.01 -0.04 1.46 1.79 1iqoA19 LYS 31 HG3 0.01 -0.04 0.05 -0.04 1.46 1.43 1iqoA19 LYS 31 HD2 0.01 -0.04 -0.13 -0.04 1.69 1.49 1iqoA19 LYS 31 HD3 0.00 0.05 -0.22 -0.04 1.68 1.46 1iqoA19 LYS 31 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1iqoA19 LYS 31 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1iqoA19 LYS 32 H -0.00 -0.07 -0.46 -0.55 8.42 7.33 1iqoA19 LYS 32 HA -0.01 0.10 0.31 -0.75 4.32 3.97 1iqoA19 LYS 32 HB2 -0.04 -0.05 0.01 -0.04 1.87 1.75 1iqoA19 LYS 32 HB3 -0.02 0.10 -0.01 -0.04 1.79 1.82 1iqoA19 LYS 32 HG2 -0.01 0.02 0.11 -0.04 1.46 1.54 1iqoA19 LYS 32 HG3 -0.07 -0.04 -0.00 -0.04 1.46 1.30 1iqoA19 LYS 32 HD2 -0.01 -0.05 -0.19 -0.04 1.69 1.40 1iqoA19 LYS 32 HD3 0.02 0.30 -0.20 -0.04 1.68 1.76 1iqoA19 LYS 32 HE2 0.11 -0.09 -0.05 -0.04 2.99 2.92 1iqoA19 LYS 32 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 1iqoA19 LYS 33 H 0.01 -0.08 -0.57 -0.55 8.42 7.23 1iqoA19 LYS 33 HA 0.01 -0.08 0.34 -0.75 4.32 3.84 1iqoA19 LYS 33 HB2 0.01 0.06 -0.08 -0.04 1.87 1.82 1iqoA19 LYS 33 HB3 0.01 0.25 0.09 -0.04 1.79 2.10 1iqoA19 LYS 33 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 1iqoA19 LYS 33 HG3 0.02 -0.06 -0.24 -0.04 1.46 1.13 1iqoA19 LYS 33 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 1iqoA19 LYS 33 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 1iqoA19 LYS 33 HE2 0.01 -0.07 -0.16 -0.04 2.99 2.74 1iqoA19 LYS 33 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1iqoA19 LEU 34 H 0.02 0.24 0.15 -0.55 8.37 8.23 1iqoA19 LEU 34 HA 0.03 0.11 0.59 -0.75 4.35 4.33 1iqoA19 LEU 34 HB2 0.05 -0.20 -0.07 -0.04 1.64 1.38 1iqoA19 LEU 34 HB3 0.05 0.18 -0.06 -0.04 1.64 1.77 1iqoA19 LEU 34 HG 0.04 -0.01 -0.14 -0.04 1.64 1.49 1iqoA19 LEU 34 HD13 0.01 0.08 -0.36 -0.04 0.93 0.63 1iqoA19 LEU 34 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 1iqoA19 SER 35 H 0.03 0.05 0.13 -0.55 8.46 8.13 1iqoA19 SER 35 HA 0.02 0.28 0.90 -0.75 4.49 4.93 1iqoA19 SER 35 HB2 0.02 0.10 0.06 -0.04 3.95 4.09 1iqoA19 SER 35 HB3 0.02 -0.10 0.24 -0.04 3.93 4.04 1iqoA19 ASP 36 H 0.02 0.10 0.20 -0.55 8.40 8.17 1iqoA19 ASP 36 HA 0.02 0.11 0.76 -0.75 4.63 4.77 1iqoA19 ASP 36 HB2 0.01 0.03 0.20 -0.04 2.71 2.91 1iqoA19 ASP 36 HB3 0.01 0.09 -0.08 -0.04 2.70 2.68 1iqoA19 ASP 37 H 0.03 -0.07 0.16 -0.55 8.40 7.97 1iqoA19 ASP 37 HA 0.02 0.27 0.87 -0.75 4.63 5.04 1iqoA19 ASP 37 HB2 0.03 -0.13 0.16 -0.04 2.71 2.73 1iqoA19 ASP 37 HB3 0.03 0.09 0.07 -0.04 2.70 2.84 1iqoA19 ASP 38 H 0.06 -0.13 -0.07 -0.55 8.40 7.71 1iqoA19 ASP 38 HA 0.18 0.12 0.37 -0.75 4.63 4.55 1iqoA19 ASP 38 HB2 0.08 -0.11 0.00 -0.04 2.71 2.64 1iqoA19 ASP 38 HB3 0.09 0.00 0.01 -0.04 2.70 2.76 1iqoA19 GLU 39 H -0.01 0.43 0.55 -0.55 8.60 9.03 1iqoA19 GLU 39 HA 0.03 -0.16 0.94 -0.75 4.29 4.35 1iqoA19 GLU 39 HB2 -0.04 0.20 0.13 -0.04 2.09 2.34 1iqoA19 GLU 39 HB3 -0.09 0.05 0.05 -0.04 1.99 1.95 1iqoA19 GLU 39 HG2 -0.06 0.03 -0.16 -0.04 2.34 2.10 1iqoA19 GLU 39 HG3 -0.01 -0.12 -0.00 -0.04 2.34 2.16 1iqoA19 ILE 40 H 0.07 0.42 0.41 -0.55 8.25 8.60 1iqoA19 ILE 40 HA 0.10 0.13 1.03 -0.75 4.18 4.69 1iqoA19 ILE 40 HB 0.15 0.11 0.10 -0.04 1.89 2.21 1iqoA19 ILE 40 HG12 0.13 0.06 -0.27 -0.04 1.49 1.37 1iqoA19 ILE 40 HG13 0.10 -0.08 -0.19 -0.04 1.21 0.99 1iqoA19 ILE 40 HG23 0.07 -0.01 -0.01 -0.04 0.93 0.94 1iqoA19 ILE 40 HD13 0.31 0.05 -0.33 -0.04 0.88 0.87 1iqoA19 ALA 41 H -0.01 0.44 0.19 -0.55 8.40 8.47 1iqoA19 ALA 41 HA -0.25 0.22 0.89 -0.75 4.34 4.45 1iqoA19 ALA 41 HB3 -0.13 -0.00 -0.10 -0.04 1.41 1.14 1iqoA19 ILE 42 H -0.50 0.31 0.25 -0.55 8.25 7.77 1iqoA19 ILE 42 HA -0.20 0.06 1.09 -0.75 4.18 4.37 1iqoA19 ILE 42 HB -0.41 -0.02 0.21 -0.04 1.89 1.63 1iqoA19 ILE 42 HG12 -0.14 0.03 -0.03 -0.04 1.49 1.31 1iqoA19 ILE 42 HG13 -0.18 -0.10 -0.08 -0.04 1.21 0.80 1iqoA19 ILE 42 HG23 -0.23 0.10 -0.12 -0.04 0.93 0.63 1iqoA19 ILE 42 HD13 0.02 -0.01 0.01 -0.04 0.88 0.86 1iqoA19 ILE 43 H -0.30 0.22 0.31 -0.55 8.25 7.94 1iqoA19 ILE 43 HA -0.20 0.27 0.97 -0.75 4.18 4.46 1iqoA19 ILE 43 HB -0.15 -0.02 0.03 -0.04 1.89 1.70 1iqoA19 ILE 43 HG12 -0.09 0.01 -0.17 -0.04 1.49 1.19 1iqoA19 ILE 43 HG13 -0.11 -0.03 -0.24 -0.04 1.21 0.79 1iqoA19 ILE 43 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1iqoA19 ILE 43 HD13 0.05 0.00 -0.11 -0.04 0.88 0.78 1iqoA19 SER 44 H -0.14 0.44 0.15 -0.55 8.46 8.36 1iqoA19 SER 44 HA -0.11 -0.07 0.67 -0.75 4.49 4.23 1iqoA19 SER 44 HB2 -0.05 0.28 -0.01 -0.04 3.95 4.12 1iqoA19 SER 44 HB3 -0.11 -0.08 -0.04 -0.04 3.93 3.66 1iqoA19 ILE 45 H 0.04 0.09 0.15 -0.55 8.25 7.98 1iqoA19 ILE 45 HA -0.01 0.10 0.59 -0.75 4.18 4.11 1iqoA19 ILE 45 HB -0.01 -0.09 0.08 -0.04 1.89 1.82 1iqoA19 ILE 45 HG12 -0.06 0.10 0.10 -0.04 1.49 1.59 1iqoA19 ILE 45 HG13 -0.01 -0.10 -0.02 -0.04 1.21 1.05 1iqoA19 ILE 45 HG23 -0.01 0.00 -0.05 -0.04 0.93 0.83 1iqoA19 ILE 45 HD13 -0.03 -0.07 0.11 -0.04 0.88 0.85 1iqoA19 LYS 46 H 0.01 0.00 0.04 -0.55 8.42 7.92 1iqoA19 LYS 46 HA 0.01 0.28 0.87 -0.75 4.32 4.72 1iqoA19 LYS 46 HB2 0.02 -0.26 0.15 -0.04 1.87 1.74 1iqoA19 LYS 46 HB3 0.01 0.02 0.22 -0.04 1.79 2.00 1iqoA19 LYS 46 HG2 0.01 -0.08 -0.08 -0.04 1.46 1.27 1iqoA19 LYS 46 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 1iqoA19 LYS 46 HD2 0.00 0.02 -0.01 -0.04 1.69 1.65 1iqoA19 LYS 46 HD3 -0.00 0.14 -0.48 -0.04 1.68 1.31 1iqoA19 LYS 46 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1iqoA19 LYS 46 HE3 -0.00 0.05 -0.04 -0.04 2.99 2.96 1iqoA19 GLY 47 H 0.01 -0.03 0.22 -0.55 8.43 8.09 1iqoA19 GLY 47 HA2 0.01 0.34 0.96 -0.51 4.01 4.81 1iqoA19 GLY 47 HA3 0.02 0.03 0.30 -0.51 4.01 3.85 1iqoA19 THR 48 H 0.02 -0.19 0.19 -0.55 8.28 7.75 1iqoA19 THR 48 HA 0.02 0.28 0.84 -0.75 4.39 4.77 1iqoA19 THR 48 HB 0.02 0.02 0.04 -0.04 4.32 4.35 1iqoA19 THR 48 HG23 0.01 -0.03 0.05 -0.04 1.22 1.21 1iqoA19 GLN 49 H 0.02 -0.20 0.02 -0.55 8.47 7.76 1iqoA19 GLN 49 HA 0.03 0.26 0.83 -0.75 4.36 4.72 1iqoA19 GLN 49 HB2 0.02 -0.11 0.15 -0.04 2.15 2.17 1iqoA19 GLN 49 HB3 0.03 0.04 0.01 -0.04 2.02 2.07 1iqoA19 GLN 49 HG2 0.02 0.03 -0.01 -0.04 2.40 2.40 1iqoA19 GLN 49 HG3 0.02 0.08 0.01 -0.04 2.39 2.46 1iqoA19 GLN 49 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1iqoA19 GLN 49 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1iqoA19 SER 50 H 0.04 -0.07 0.06 -0.55 8.46 7.94 1iqoA19 SER 50 HA 0.12 0.14 0.53 -0.75 4.49 4.52 1iqoA19 SER 50 HB2 0.04 0.00 0.17 -0.04 3.95 4.13 1iqoA19 SER 50 HB3 0.07 -0.20 0.13 -0.04 3.93 3.88 1iqoA19 ASN 51 H 0.19 0.09 0.05 -0.55 8.53 8.32 1iqoA19 ASN 51 HA -0.04 0.09 0.40 -0.75 4.76 4.45 1iqoA19 ASN 51 HB2 0.03 0.16 -0.58 -0.04 2.88 2.45 1iqoA19 ASN 51 HB3 0.03 -0.04 0.07 -0.04 2.79 2.81 1iqoA19 ASN 51 HD21 0.02 0.01 -0.05 -0.04 7.03 6.98 1iqoA19 ASN 51 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.63 1iqoA19 HIS 52 H -0.23 0.38 0.30 -0.55 8.41 8.31 1iqoA19 HIS 52 HA -0.00 0.20 1.02 -0.75 4.63 5.09 1iqoA19 HIS 52 HB2 0.00 -0.02 0.08 -0.04 3.26 3.28 1iqoA19 HIS 52 HB3 0.02 -0.03 0.04 -0.04 3.20 3.19 1iqoA19 HIS 52 HD2 0.03 -0.08 -0.11 -0.04 6.97 6.77 1iqoA19 HIS 52 HE1 0.08 -0.07 -0.00 -0.04 7.75 7.71 1iqoA19 VAL 53 H 0.07 0.20 0.18 -0.55 8.24 8.15 1iqoA19 VAL 53 HA -0.08 0.10 1.11 -0.75 4.13 4.50 1iqoA19 VAL 53 HB -0.08 0.02 -0.09 -0.04 2.12 1.93 1iqoA19 VAL 53 HG13 0.01 -0.01 0.07 -0.04 0.97 1.00 1iqoA19 VAL 53 HG23 -0.03 -0.00 -0.18 -0.04 0.95 0.70 1iqoA19 LEU 54 H 0.00 0.45 0.34 -0.55 8.37 8.62 1iqoA19 LEU 54 HA 0.09 0.13 0.89 -0.75 4.35 4.70 1iqoA19 LEU 54 HB2 0.06 0.06 0.14 -0.04 1.64 1.86 1iqoA19 LEU 54 HB3 0.07 0.06 -0.02 -0.04 1.64 1.71 1iqoA19 LEU 54 HG 0.14 -0.04 -0.08 -0.04 1.64 1.61 1iqoA19 LEU 54 HD13 0.10 0.00 -0.02 -0.04 0.93 0.97 1iqoA19 LEU 54 HD23 0.10 -0.03 0.08 -0.04 0.89 1.00 1iqoA19 PHE 55 H 0.18 0.15 0.21 -0.55 8.34 8.33 1iqoA19 PHE 55 HA 0.00 0.19 1.02 -0.75 4.62 5.08 1iqoA19 PHE 55 HB2 -0.00 0.01 -0.03 -0.04 3.15 3.09 1iqoA19 PHE 55 HB3 0.01 -0.01 0.11 -0.04 3.06 3.13 1iqoA19 PHE 55 HD2 0.01 0.02 -0.02 -0.04 7.28 7.24 1iqoA19 PHE 55 HE2 0.01 -0.03 -0.10 -0.04 7.38 7.21 1iqoA19 PHE 55 HZ 0.01 -0.03 -0.09 -0.04 7.32 7.17 1iqoA19 LEU 56 H -0.50 0.59 0.28 -0.55 8.37 8.19 1iqoA19 LEU 56 HA -0.33 0.07 0.79 -0.75 4.35 4.13 1iqoA19 LEU 56 HB2 -0.06 -0.01 -0.18 -0.04 1.64 1.34 1iqoA19 LEU 56 HB3 -0.04 0.03 -0.09 -0.04 1.64 1.50 1iqoA19 LEU 56 HG -0.13 0.24 -0.11 -0.04 1.64 1.60 1iqoA19 LEU 56 HD13 -0.12 -0.02 -0.30 -0.04 0.93 0.45 1iqoA19 LEU 56 HD23 -0.06 -0.00 -0.32 -0.04 0.89 0.46 1iqoA19 SER 57 H -0.28 0.12 0.16 -0.55 8.46 7.92 1iqoA19 SER 57 HA -0.23 0.15 0.79 -0.75 4.49 4.45 1iqoA19 SER 57 HB2 -0.13 0.03 0.08 -0.04 3.95 3.89 1iqoA19 SER 57 HB3 -0.08 -0.05 0.19 -0.04 3.93 3.95 1iqoA19 SER 58 H -0.06 0.09 0.18 -0.55 8.46 8.13 1iqoA19 SER 58 HA 0.01 0.24 0.93 -0.75 4.49 4.92 1iqoA19 SER 58 HB2 -0.01 -0.02 -0.05 -0.04 3.95 3.82 1iqoA19 SER 58 HB3 -0.02 -0.02 -0.05 -0.04 3.93 3.80 1iqoA19 TYR 59 H 0.08 0.26 0.14 -0.55 8.29 8.23 1iqoA19 TYR 59 HA -0.04 0.11 0.84 -0.75 4.56 4.72 1iqoA19 TYR 59 HB2 -0.05 0.03 -0.26 -0.04 3.06 2.74 1iqoA19 TYR 59 HB3 -0.03 0.02 -0.04 -0.04 2.98 2.88 1iqoA19 TYR 59 HD2 -0.04 0.03 -0.12 -0.04 7.15 6.98 1iqoA19 TYR 59 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.74 1iqoA19 ASN 60 H -0.53 0.15 0.12 -0.55 8.53 7.73 1iqoA19 ASN 60 HA -0.03 0.23 0.72 -0.75 4.76 4.94 1iqoA19 ASN 60 HB2 -0.07 -0.06 0.13 -0.04 2.88 2.85 1iqoA19 ASN 60 HB3 -0.06 0.09 -0.17 -0.04 2.79 2.61 1iqoA19 ASN 60 HD21 -0.14 0.03 -0.11 -0.04 7.03 6.76 1iqoA19 ASN 60 HD22 -0.12 -0.02 -0.23 -0.04 7.74 7.33 1iqoA19 SER 61 H -0.06 0.24 0.11 -0.55 8.46 8.21 1iqoA19 SER 61 HA -0.07 0.07 0.92 -0.75 4.49 4.65 1iqoA19 SER 61 HB2 -0.02 0.01 0.05 -0.04 3.95 3.94 1iqoA19 SER 61 HB3 -0.00 0.06 0.04 -0.04 3.93 3.99 1iqoA19 VAL 62 H -0.10 0.05 0.15 -0.55 8.24 7.79 1iqoA19 VAL 62 HA -0.05 0.27 0.63 -0.75 4.13 4.23 1iqoA19 VAL 62 HB -0.07 0.00 0.22 -0.04 2.12 2.23 1iqoA19 VAL 62 HG13 -0.07 0.07 -0.09 -0.04 0.97 0.84 1iqoA19 VAL 62 HG23 -0.15 -0.08 -0.19 -0.04 0.95 0.49 1iqoA19 ASP 63 H -0.04 0.10 0.12 -0.55 8.40 8.03 1iqoA19 ASP 63 HA -0.02 0.08 0.42 -0.75 4.63 4.37 1iqoA19 ASP 63 HB2 -0.03 0.21 0.29 -0.04 2.71 3.14 1iqoA19 ASP 63 HB3 -0.02 0.05 0.06 -0.04 2.70 2.75 1iqoA19 GLU 64 H -0.05 0.96 0.10 -0.55 8.60 9.07 1iqoA19 GLU 64 HA -0.03 0.09 0.40 -0.75 4.29 4.00 1iqoA19 GLU 64 HB2 -0.05 0.03 0.00 -0.04 2.09 2.04 1iqoA19 GLU 64 HB3 -0.04 0.09 0.13 -0.04 1.99 2.13 1iqoA19 GLU 64 HG2 -0.07 0.19 0.10 -0.04 2.34 2.52 1iqoA19 GLU 64 HG3 -0.09 -0.06 -0.07 -0.04 2.34 2.08 1iqoA19 ILE 65 H -0.11 0.06 -0.36 -0.55 8.25 7.30 1iqoA19 ILE 65 HA -0.12 0.13 0.33 -0.75 4.18 3.77 1iqoA19 ILE 65 HB -1.05 0.10 0.01 -0.04 1.89 0.90 1iqoA19 ILE 65 HG12 -0.30 0.12 0.02 -0.04 1.49 1.29 1iqoA19 ILE 65 HG13 -0.14 -0.28 -0.10 -0.04 1.21 0.64 1iqoA19 ILE 65 HG23 -0.36 0.02 -0.01 -0.04 0.93 0.53 1iqoA19 ILE 65 HD13 -0.05 0.07 0.03 -0.04 0.88 0.89 1iqoA19 ARG 66 H -0.00 0.02 -0.35 -0.55 8.46 7.57 1iqoA19 ARG 66 HA 0.19 0.13 0.59 -0.75 4.34 4.49 1iqoA19 ARG 66 HB2 0.07 0.05 0.04 -0.04 1.90 2.02 1iqoA19 ARG 66 HB3 0.11 -0.01 0.07 -0.04 1.80 1.93 1iqoA19 ARG 66 HG2 0.01 -0.19 0.16 -0.04 1.67 1.62 1iqoA19 ARG 66 HG3 0.02 0.13 -0.03 -0.04 1.67 1.75 1iqoA19 ARG 66 HD2 0.02 -0.06 0.05 -0.04 3.22 3.19 1iqoA19 ARG 66 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1iqoA19 LYS 67 H 0.01 0.64 0.01 -0.55 8.42 8.53 1iqoA19 LYS 67 HA 0.02 0.05 0.38 -0.75 4.32 4.00 1iqoA19 LYS 67 HB2 -0.00 0.02 0.04 -0.04 1.87 1.89 1iqoA19 LYS 67 HB3 -0.01 -0.01 0.13 -0.04 1.79 1.86 1iqoA19 LYS 67 HG2 -0.00 -0.00 -0.14 -0.04 1.46 1.28 1iqoA19 LYS 67 HG3 0.01 -0.00 0.05 -0.04 1.46 1.47 1iqoA19 LYS 67 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.64 1iqoA19 LYS 67 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.54 1iqoA19 LYS 67 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1iqoA19 LYS 67 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1iqoA19 GLU 68 H 0.02 0.59 -0.30 -0.55 8.60 8.36 1iqoA19 GLU 68 HA 0.02 0.06 0.48 -0.75 4.29 4.09 1iqoA19 GLU 68 HB2 -0.01 0.15 0.08 -0.04 2.09 2.26 1iqoA19 GLU 68 HB3 0.03 0.05 -0.01 -0.04 1.99 2.02 1iqoA19 GLU 68 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 1iqoA19 GLU 68 HG3 -0.03 -0.01 -0.02 -0.04 2.34 2.24 1iqoA19 LEU 69 H 0.07 0.31 -0.17 -0.55 8.37 8.04 1iqoA19 LEU 69 HA 0.06 0.04 0.39 -0.75 4.35 4.08 1iqoA19 LEU 69 HB2 0.12 0.18 0.21 -0.04 1.64 2.11 1iqoA19 LEU 69 HB3 0.04 0.02 0.10 -0.04 1.64 1.76 1iqoA19 LEU 69 HG -0.02 -0.02 -0.09 -0.04 1.64 1.48 1iqoA19 LEU 69 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 1iqoA19 LEU 69 HD23 -0.16 -0.00 -0.08 -0.04 0.89 0.61 1iqoA19 GLU 70 H 0.04 0.70 -0.03 -0.55 8.60 8.75 1iqoA19 GLU 70 HA 0.02 0.03 0.33 -0.75 4.29 3.92 1iqoA19 GLU 70 HB2 0.02 0.15 0.11 -0.04 2.09 2.32 1iqoA19 GLU 70 HB3 0.02 0.05 -0.07 -0.04 1.99 1.94 1iqoA19 GLU 70 HG2 0.01 0.03 -0.00 -0.04 2.34 2.33 1iqoA19 GLU 70 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1iqoA19 GLU 71 H 0.03 0.27 -0.60 -0.55 8.60 7.76 1iqoA19 GLU 71 HA 0.02 0.15 0.33 -0.75 4.29 4.04 1iqoA19 GLU 71 HB2 0.03 0.22 0.20 -0.04 2.09 2.49 1iqoA19 GLU 71 HB3 0.03 -0.14 -0.04 -0.04 1.99 1.80 1iqoA19 GLU 71 HG2 0.01 0.03 -0.04 -0.04 2.34 2.31 1iqoA19 GLU 71 HG3 0.01 0.12 0.05 -0.04 2.34 2.49 1iqoA19 ALA 72 H 0.06 0.48 -0.26 -0.55 8.40 8.13 1iqoA19 ALA 72 HA 0.10 -0.09 0.37 -0.75 4.34 3.97 1iqoA19 ALA 72 HB3 0.10 0.04 0.09 -0.04 1.41 1.60 1iqoA19 GLY 73 H 0.07 0.32 -0.52 -0.55 8.43 7.76 1iqoA19 GLY 73 HA2 0.21 0.05 0.58 -0.51 4.01 4.34 1iqoA19 GLY 73 HA3 0.06 0.03 0.17 -0.51 4.01 3.76 1iqoA19 ALA 74 H 0.01 0.22 -0.27 -0.55 8.40 7.82 1iqoA19 ALA 74 HA -0.09 0.14 0.79 -0.75 4.34 4.43 1iqoA19 ALA 74 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.42 1iqoA19 LYS 75 H -0.05 0.05 -0.24 -0.55 8.42 7.62 1iqoA19 LYS 75 HA 0.02 0.05 0.47 -0.75 4.32 4.10 1iqoA19 LYS 75 HB2 0.16 0.17 0.09 -0.04 1.87 2.25 1iqoA19 LYS 75 HB3 0.11 -0.24 0.01 -0.04 1.79 1.62 1iqoA19 LYS 75 HG2 0.04 0.03 0.10 -0.04 1.46 1.59 1iqoA19 LYS 75 HG3 0.06 0.06 -0.10 -0.04 1.46 1.44 1iqoA19 LYS 75 HD2 0.06 -0.04 0.02 -0.04 1.69 1.69 1iqoA19 LYS 75 HD3 0.04 -0.20 0.12 -0.04 1.68 1.60 1iqoA19 LYS 75 HE2 0.03 0.07 -0.02 -0.04 2.99 3.03 1iqoA19 LYS 75 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.91 1iqoA19 ILE 76 H 0.03 0.00 0.13 -0.55 8.25 7.87 1iqoA19 ILE 76 HA 0.01 0.23 0.63 -0.75 4.18 4.30 1iqoA19 ILE 76 HB 0.02 -0.14 0.18 -0.04 1.89 1.90 1iqoA19 ILE 76 HG12 0.01 0.05 0.02 -0.04 1.49 1.53 1iqoA19 ILE 76 HG13 0.01 -0.02 -0.00 -0.04 1.21 1.16 1iqoA19 ILE 76 HG23 0.01 0.02 -0.03 -0.04 0.93 0.88 1iqoA19 ILE 76 HD13 0.01 -0.01 0.04 -0.04 0.88 0.89 1iqoA19 ASN 77 H 0.03 -0.06 0.13 -0.55 8.53 8.09 1iqoA19 ASN 77 HA 0.03 0.24 0.84 -0.75 4.76 5.12 1iqoA19 ASN 77 HB2 0.02 0.00 0.06 -0.04 2.88 2.92 1iqoA19 ASN 77 HB3 0.02 0.06 0.08 -0.04 2.79 2.92 1iqoA19 ASN 77 HD21 0.01 0.05 0.00 -0.04 7.03 7.05 1iqoA19 ASN 77 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.65 1iqoA19 HIS 78 H 0.09 -0.21 -0.01 -0.55 8.41 7.73 1iqoA19 HIS 78 HA -0.05 -0.04 0.24 -0.75 4.63 4.03 1iqoA19 HIS 78 HB2 -0.03 0.04 -0.52 -0.04 3.26 2.71 1iqoA19 HIS 78 HB3 -0.04 0.16 0.05 -0.04 3.20 3.33 1iqoA19 HIS 78 HD2 -0.08 -0.04 0.01 -0.04 6.97 6.82 1iqoA19 HIS 78 HE1 -0.43 -0.07 0.06 -0.04 7.75 7.27 1iqoA19 THR 79 H -0.77 0.10 0.09 -0.55 8.28 7.15 1iqoA19 THR 79 HA -0.25 -0.09 0.38 -0.75 4.39 3.68 1iqoA19 THR 79 HB -0.09 -0.01 0.04 -0.04 4.32 4.22 1iqoA19 THR 79 HG23 0.00 0.05 -0.19 -0.04 1.22 1.04 1iqoA19 THR 80 H -0.14 -0.04 0.06 -0.55 8.28 7.62 1iqoA19 THR 80 HA -0.04 0.37 0.97 -0.75 4.39 4.94 1iqoA19 THR 80 HB -0.02 0.16 -0.09 -0.04 4.32 4.33 1iqoA19 THR 80 HG23 -0.05 -0.02 0.00 -0.04 1.22 1.10 1iqoA19 LEU 81 H -0.06 0.08 0.13 -0.55 8.37 7.96 1iqoA19 LEU 81 HA -0.04 0.05 0.41 -0.75 4.35 4.01 1iqoA19 LEU 81 HB2 -0.03 0.31 -0.20 -0.04 1.64 1.67 1iqoA19 LEU 81 HB3 -0.03 0.05 0.02 -0.04 1.64 1.64 1iqoA19 LEU 81 HG -0.05 -0.07 -0.09 -0.04 1.64 1.39 1iqoA19 LEU 81 HD13 -0.02 0.03 -0.05 -0.04 0.93 0.85 1iqoA19 LEU 81 HD23 -0.03 0.00 0.05 -0.04 0.89 0.87 1iqoA19 LYS 82 H -0.02 0.73 -0.63 -0.55 8.42 7.95 1iqoA19 LYS 82 HA -0.01 0.12 0.38 -0.75 4.32 4.05 1iqoA19 LYS 82 HB2 0.00 0.04 -0.02 -0.04 1.87 1.85 1iqoA19 LYS 82 HB3 -0.01 0.11 0.11 -0.04 1.79 1.96 1iqoA19 LYS 82 HG2 -0.01 0.09 -0.01 -0.04 1.46 1.50 1iqoA19 LYS 82 HG3 0.01 -0.14 -0.04 -0.04 1.46 1.25 1iqoA19 LYS 82 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 1iqoA19 LYS 82 HD3 0.00 0.01 -0.03 -0.04 1.68 1.63 1iqoA19 LYS 82 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1iqoA19 LYS 82 HE3 -0.00 0.00 0.04 -0.04 2.99 2.99 1iqoA19 ILE 83 H 0.01 0.06 -0.29 -0.55 8.25 7.47 1iqoA19 ILE 83 HA 0.07 0.14 0.36 -0.75 4.18 4.00 1iqoA19 ILE 83 HB 0.18 0.08 -0.05 -0.04 1.89 2.06 1iqoA19 ILE 83 HG12 0.02 -0.09 -0.03 -0.04 1.49 1.34 1iqoA19 ILE 83 HG13 0.05 -0.06 -0.09 -0.04 1.21 1.07 1iqoA19 ILE 83 HG23 0.04 0.02 -0.01 -0.04 0.93 0.94 1iqoA19 ILE 83 HD13 0.06 0.03 -0.05 -0.04 0.88 0.87 1iqoA19 LEU 84 H -0.03 0.04 -0.48 -0.55 8.37 7.35 1iqoA19 LEU 84 HA -0.54 0.10 0.34 -0.75 4.35 3.50 1iqoA19 LEU 84 HB2 -0.07 -0.16 0.13 -0.04 1.64 1.50 1iqoA19 LEU 84 HB3 -0.09 0.12 0.00 -0.04 1.64 1.63 1iqoA19 LEU 84 HG -0.17 0.02 0.05 -0.04 1.64 1.49 1iqoA19 LEU 84 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 1iqoA19 LEU 84 HD23 -0.03 0.01 0.03 -0.04 0.89 0.86 1iqoA19 GLU 85 H -0.05 0.38 -0.27 -0.55 8.60 8.11 1iqoA19 GLU 85 HA -0.05 0.01 0.44 -0.75 4.29 3.94 1iqoA19 GLU 85 HB2 -0.02 0.07 0.18 -0.04 2.09 2.28 1iqoA19 GLU 85 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.94 1iqoA19 GLU 85 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 1iqoA19 GLU 85 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 1iqoA19 GLY 86 H -0.01 0.22 -0.50 -0.55 8.43 7.59 1iqoA19 GLY 86 HA2 0.03 0.09 0.55 -0.51 4.01 4.18 1iqoA19 GLY 86 HA3 0.07 -0.01 0.29 -0.51 4.01 3.85 1iqoA19 HIS 87 H -0.11 0.26 -0.22 -0.55 8.41 7.79 1iqoA19 HIS 87 HA 0.01 0.20 0.80 -0.75 4.63 4.90 1iqoA19 HIS 87 HB2 0.01 -0.03 0.18 -0.04 3.26 3.38 1iqoA19 HIS 87 HB3 0.01 -0.02 -0.10 -0.04 3.20 3.04 1iqoA19 HIS 87 HD2 0.02 0.00 0.09 -0.04 6.97 7.03 1iqoA19 HIS 87 HE1 0.01 -0.18 -0.30 -0.04 7.75 7.24 1iqoA19 LEU 88 H -0.08 0.15 -0.29 -0.55 8.37 7.60 1iqoA19 LEU 88 HA -0.00 0.04 0.29 -0.75 4.35 3.92 1iqoA19 LEU 88 HB2 -0.35 -0.04 -0.34 -0.04 1.64 0.87 1iqoA19 LEU 88 HB3 -0.14 -0.03 0.04 -0.04 1.64 1.48 1iqoA19 LEU 88 HG 0.06 -0.01 0.12 -0.04 1.64 1.77 1iqoA19 LEU 88 HD13 0.09 0.00 0.10 -0.04 0.93 1.08 1iqoA19 LEU 88 HD23 0.01 -0.02 0.04 -0.04 0.89 0.87