============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 1 0.840 54.746 9.638 -40.775 -99.200 -91.000 HIS 3 0.900 48.282 4.754 -41.345 -99.200 -91.000 TYR 12 0.840 42.388 3.827 -33.130 -99.200 -91.000 TRP 18 1.040 40.538 7.001 -29.859 -99.200 -91.000 TRP6 18 1.020 42.055 7.993 -31.371 -99.200 -91.000 TYR 47 0.840 22.963 28.058 -23.518 -99.200 -91.000 PHE 60 1.000 24.316 13.134 -28.182 -99.200 -91.000 TYR 62 0.840 19.463 14.462 -34.066 -99.200 -91.000 PHE 67 1.000 25.887 13.771 -33.142 -99.200 -91.000 TYR 68 0.840 32.418 9.444 -28.748 -99.200 -91.000 HIS 79 0.900 20.845 28.912 -31.373 -99.200 -91.000 TRP 81 1.040 21.383 19.651 -30.840 -99.200 -91.000 TRP6 81 1.020 21.072 17.338 -30.493 -99.200 -91.000 TYR 88 0.840 16.691 13.912 -29.431 -99.200 -91.000 TYR 94 0.840 16.790 20.187 -27.785 -99.200 -91.000 PHE 96 1.000 19.162 25.433 -26.892 -99.200 -91.000 HIS 100 0.900 36.236 27.675 -23.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qo6A16 TYR 1 HA 0.06 -0.09 0.20 -0.75 4.56 3.98 1qo6A16 TYR 1 HB2 0.03 0.01 0.05 -0.04 3.06 3.10 1qo6A16 TYR 1 HB3 0.04 0.02 -0.05 -0.04 2.98 2.95 1qo6A16 TYR 1 HD2 0.05 -0.06 0.06 -0.04 7.15 7.16 1qo6A16 TYR 1 HE2 0.02 0.00 0.01 -0.04 6.85 6.85 1qo6A16 GLY 2 H 0.32 -0.02 0.12 -0.55 8.43 8.31 1qo6A16 GLY 2 HA2 0.01 0.11 0.52 -0.51 4.01 4.14 1qo6A16 GLY 2 HA3 0.06 0.12 0.35 -0.51 4.01 4.03 1qo6A16 HIS 3 H 0.16 0.13 0.17 -0.55 8.41 8.32 1qo6A16 HIS 3 HA 0.06 0.12 1.02 -0.75 4.63 5.08 1qo6A16 HIS 3 HB2 0.09 -0.09 0.10 -0.04 3.26 3.32 1qo6A16 HIS 3 HB3 0.03 0.09 -0.05 -0.04 3.20 3.23 1qo6A16 HIS 3 HD2 0.11 -0.07 -0.08 -0.04 6.97 6.89 1qo6A16 HIS 3 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.72 1qo6A16 CYS 4 H 0.16 0.27 -0.51 -0.55 8.50 7.87 1qo6A16 CYS 4 HA 0.05 0.26 0.76 -0.75 4.58 4.90 1qo6A16 CYS 4 HB2 0.16 0.01 0.03 -0.04 2.97 3.13 1qo6A16 CYS 4 HB3 0.18 0.09 -0.18 -0.04 2.97 3.02 1qo6A16 VAL 5 H -0.12 0.24 0.06 -0.55 8.24 7.87 1qo6A16 VAL 5 HA -0.60 -0.01 0.50 -0.75 4.13 3.27 1qo6A16 VAL 5 HB -0.23 0.07 0.23 -0.04 2.12 2.15 1qo6A16 VAL 5 HG13 -0.08 0.00 -0.32 -0.04 0.97 0.53 1qo6A16 VAL 5 HG23 -0.13 -0.03 -0.25 -0.04 0.95 0.51 1qo6A16 THR 6 H -0.35 0.07 0.03 -0.55 8.28 7.48 1qo6A16 THR 6 HA -0.24 0.25 0.87 -0.75 4.39 4.52 1qo6A16 THR 6 HB -0.20 0.09 0.07 -0.04 4.32 4.24 1qo6A16 THR 6 HG23 -1.02 0.05 -0.20 -0.04 1.22 0.00 1qo6A16 ASP 7 H -0.14 0.01 0.16 -0.55 8.40 7.88 1qo6A16 ASP 7 HA -0.04 0.26 0.80 -0.75 4.63 4.90 1qo6A16 ASP 7 HB2 -0.05 0.03 -0.00 -0.04 2.71 2.65 1qo6A16 ASP 7 HB3 -0.03 0.08 0.06 -0.04 2.70 2.77 1qo6A16 SER 8 H -0.09 -0.15 0.06 -0.55 8.46 7.73 1qo6A16 SER 8 HA -0.07 0.06 0.23 -0.75 4.49 3.96 1qo6A16 SER 8 HB2 -0.04 0.18 0.42 -0.04 3.95 4.47 1qo6A16 SER 8 HB3 -0.04 -0.06 -0.27 -0.04 3.93 3.52 1qo6A16 GLY 9 H -0.10 0.06 0.07 -0.55 8.43 7.92 1qo6A16 GLY 9 HA2 -0.05 0.04 0.35 -0.51 4.01 3.84 1qo6A16 GLY 9 HA3 -0.04 0.17 0.50 -0.51 4.01 4.13 1qo6A16 VAL 10 H -0.11 -0.05 0.17 -0.55 8.24 7.71 1qo6A16 VAL 10 HA -0.01 0.19 0.61 -0.75 4.13 4.16 1qo6A16 VAL 10 HB -0.14 -0.09 -0.00 -0.04 2.12 1.85 1qo6A16 VAL 10 HG13 0.16 0.04 -0.06 -0.04 0.97 1.07 1qo6A16 VAL 10 HG23 -0.03 0.00 0.04 -0.04 0.95 0.92 1qo6A16 VAL 11 H 0.04 0.19 0.14 -0.55 8.24 8.06 1qo6A16 VAL 11 HA -0.01 0.20 1.03 -0.75 4.13 4.59 1qo6A16 VAL 11 HB 0.02 -0.03 0.24 -0.04 2.12 2.32 1qo6A16 VAL 11 HG13 0.00 0.03 -0.00 -0.04 0.97 0.96 1qo6A16 VAL 11 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.73 1qo6A16 TYR 12 H 0.05 0.29 0.07 -0.55 8.29 8.15 1qo6A16 TYR 12 HA -0.08 0.12 0.44 -0.75 4.56 4.29 1qo6A16 TYR 12 HB2 -0.20 -0.13 -0.48 -0.04 3.06 2.21 1qo6A16 TYR 12 HB3 -0.11 -0.12 0.11 -0.04 2.98 2.82 1qo6A16 TYR 12 HD2 -0.84 -0.09 -0.31 -0.04 7.15 5.87 1qo6A16 TYR 12 HE2 -1.32 -0.03 -0.14 -0.04 6.85 5.32 1qo6A16 SER 13 H 0.11 0.16 0.18 -0.55 8.46 8.35 1qo6A16 SER 13 HA -0.04 0.14 0.96 -0.75 4.49 4.79 1qo6A16 SER 13 HB2 -0.02 -0.04 -0.05 -0.04 3.95 3.79 1qo6A16 SER 13 HB3 -0.09 0.12 -0.03 -0.04 3.93 3.89 1qo6A16 VAL 14 H -0.08 1.00 0.28 -0.55 8.24 8.88 1qo6A16 VAL 14 HA 0.06 0.01 0.30 -0.75 4.13 3.74 1qo6A16 VAL 14 HB 0.01 -0.16 0.18 -0.04 2.12 2.11 1qo6A16 VAL 14 HG13 -0.05 0.04 0.26 -0.04 0.97 1.18 1qo6A16 VAL 14 HG23 0.02 -0.00 0.11 -0.04 0.95 1.03 1qo6A16 GLY 15 H 0.11 0.01 0.63 -0.55 8.43 8.64 1qo6A16 GLY 15 HA2 0.02 0.21 1.00 -0.51 4.01 4.73 1qo6A16 GLY 15 HA3 0.04 -0.06 0.40 -0.51 4.01 3.88 1qo6A16 MET 16 H 0.20 0.04 0.41 -0.55 8.47 8.57 1qo6A16 MET 16 HA 0.04 0.17 0.59 -0.75 4.52 4.57 1qo6A16 MET 16 HB2 0.14 -0.12 0.26 -0.04 2.15 2.38 1qo6A16 MET 16 HB3 0.61 -0.11 0.08 -0.04 2.03 2.57 1qo6A16 MET 16 HG2 -1.18 -0.09 -0.02 -0.04 2.63 1.30 1qo6A16 MET 16 HG3 -0.20 0.09 -0.12 -0.04 2.56 2.29 1qo6A16 MET 16 HE3 -0.45 -0.01 -0.00 -0.04 2.10 1.60 1qo6A16 GLN 17 H 0.23 -0.18 0.09 -0.55 8.47 8.07 1qo6A16 GLN 17 HA -0.15 -0.08 0.53 -0.75 4.36 3.91 1qo6A16 GLN 17 HB2 0.00 0.06 -0.35 -0.04 2.15 1.83 1qo6A16 GLN 17 HB3 -0.03 0.06 0.13 -0.04 2.02 2.13 1qo6A16 GLN 17 HG2 -0.17 -0.00 0.01 -0.04 2.40 2.21 1qo6A16 GLN 17 HG3 -0.07 -0.04 -0.03 -0.04 2.39 2.21 1qo6A16 GLN 17 HE21 -0.15 0.02 -0.07 -0.04 6.97 6.73 1qo6A16 GLN 17 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.55 1qo6A16 TRP 18 H -0.46 0.58 0.38 -0.55 7.97 7.93 1qo6A16 TRP 18 HA -0.11 0.25 0.90 -0.75 4.62 4.91 1qo6A16 TRP 18 HB2 0.04 -0.08 0.15 -0.04 3.23 3.29 1qo6A16 TRP 18 HB3 0.02 0.04 -0.18 -0.04 3.23 3.07 1qo6A16 TRP 18 HD1 0.04 0.01 -0.29 -0.04 7.22 6.94 1qo6A16 TRP 18 HE1 -0.02 -0.01 -0.10 -0.04 10.20 10.03 1qo6A16 TRP 18 HE3 0.14 -0.05 -0.26 -0.04 7.59 7.38 1qo6A16 TRP 18 HZ2 -0.08 0.06 -0.08 -0.04 7.44 7.30 1qo6A16 TRP 18 HZ3 0.16 -0.16 0.03 -0.04 7.13 7.12 1qo6A16 TRP 18 HH2 -0.01 -0.01 -0.15 -0.04 7.19 6.98 1qo6A16 LEU 19 H 0.31 0.24 0.17 -0.55 8.37 8.55 1qo6A16 LEU 19 HA -0.29 -0.18 1.11 -0.75 4.35 4.23 1qo6A16 LEU 19 HB2 -1.05 0.03 -0.09 -0.04 1.64 0.49 1qo6A16 LEU 19 HB3 0.16 0.01 0.12 -0.04 1.64 1.90 1qo6A16 LEU 19 HG 0.03 0.19 -0.21 -0.04 1.64 1.62 1qo6A16 LEU 19 HD13 -0.07 -0.02 -0.17 -0.04 0.93 0.63 1qo6A16 LEU 19 HD23 0.32 -0.00 -0.03 -0.04 0.89 1.14 1qo6A16 LYS 20 H -0.01 0.46 0.43 -0.55 8.42 8.75 1qo6A16 LYS 20 HA 0.15 0.20 0.98 -0.75 4.32 4.90 1qo6A16 LYS 20 HB2 0.15 -0.15 0.24 -0.04 1.87 2.07 1qo6A16 LYS 20 HB3 0.34 -0.01 0.00 -0.04 1.79 2.08 1qo6A16 LYS 20 HG2 0.44 -0.03 -0.03 -0.04 1.46 1.80 1qo6A16 LYS 20 HG3 0.09 -0.04 0.07 -0.04 1.46 1.54 1qo6A16 LYS 20 HD2 0.04 -0.11 -0.16 -0.04 1.69 1.41 1qo6A16 LYS 20 HD3 0.06 0.16 -0.20 -0.04 1.68 1.66 1qo6A16 LYS 20 HE2 0.07 0.12 0.09 -0.04 2.99 3.23 1qo6A16 LYS 20 HE3 0.14 -0.11 -0.01 -0.04 2.99 2.97 1qo6A16 THR 21 H 0.08 0.11 0.19 -0.55 8.28 8.12 1qo6A16 THR 21 HA 0.03 0.15 1.07 -0.75 4.39 4.88 1qo6A16 THR 21 HB 0.03 -0.35 0.22 -0.04 4.32 4.17 1qo6A16 THR 21 HG23 0.04 -0.01 0.02 -0.04 1.22 1.23 1qo6A16 GLN 22 H 0.02 0.27 0.18 -0.55 8.47 8.40 1qo6A16 GLN 22 HA 0.02 0.27 0.83 -0.75 4.36 4.72 1qo6A16 GLN 22 HB2 0.01 -0.06 -0.07 -0.04 2.15 1.98 1qo6A16 GLN 22 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1qo6A16 GLN 22 HG2 0.01 0.02 -0.66 -0.04 2.40 1.73 1qo6A16 GLN 22 HG3 -0.00 -0.02 -0.21 -0.04 2.39 2.12 1qo6A16 GLN 22 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.90 1qo6A16 GLN 22 HE22 0.02 0.18 0.07 -0.04 7.69 7.92 1qo6A16 GLY 23 H 0.02 0.07 0.05 -0.55 8.43 8.03 1qo6A16 GLY 23 HA2 0.01 0.29 0.92 -0.51 4.01 4.72 1qo6A16 GLY 23 HA3 0.01 0.06 0.36 -0.51 4.01 3.93 1qo6A16 ASN 24 H 0.01 0.02 -0.16 -0.55 8.53 7.85 1qo6A16 ASN 24 HA 0.01 0.22 0.76 -0.75 4.76 5.00 1qo6A16 ASN 24 HB2 0.01 -0.02 -0.06 -0.04 2.88 2.77 1qo6A16 ASN 24 HB3 0.01 0.02 0.13 -0.04 2.79 2.91 1qo6A16 ASN 24 HD21 0.01 -0.03 -0.15 -0.04 7.03 6.81 1qo6A16 ASN 24 HD22 0.01 0.02 -0.07 -0.04 7.74 7.65 1qo6A16 LYS 25 H 0.02 -0.17 0.13 -0.55 8.42 7.85 1qo6A16 LYS 25 HA 0.02 0.25 0.66 -0.75 4.32 4.50 1qo6A16 LYS 25 HB2 0.01 0.01 0.17 -0.04 1.87 2.02 1qo6A16 LYS 25 HB3 0.01 0.15 -0.08 -0.04 1.79 1.83 1qo6A16 LYS 25 HG2 0.01 -0.16 -0.18 -0.04 1.46 1.09 1qo6A16 LYS 25 HG3 0.01 0.09 -0.12 -0.04 1.46 1.40 1qo6A16 LYS 25 HD2 0.01 -0.16 -0.43 -0.04 1.69 1.07 1qo6A16 LYS 25 HD3 0.01 0.01 -0.15 -0.04 1.68 1.51 1qo6A16 LYS 25 HE2 0.01 0.03 -0.09 -0.04 2.99 2.89 1qo6A16 LYS 25 HE3 0.01 0.07 -0.12 -0.04 2.99 2.91 1qo6A16 GLN 26 H 0.02 0.22 0.20 -0.55 8.47 8.36 1qo6A16 GLN 26 HA 0.03 0.17 0.99 -0.75 4.36 4.81 1qo6A16 GLN 26 HB2 0.04 0.02 0.16 -0.04 2.15 2.32 1qo6A16 GLN 26 HB3 0.05 0.06 0.01 -0.04 2.02 2.10 1qo6A16 GLN 26 HG2 0.06 0.05 -0.01 -0.04 2.40 2.46 1qo6A16 GLN 26 HG3 0.04 -0.07 -0.14 -0.04 2.39 2.18 1qo6A16 GLN 26 HE21 0.05 -0.04 -0.05 -0.04 6.97 6.90 1qo6A16 GLN 26 HE22 0.05 0.05 -0.01 -0.04 7.69 7.73 1qo6A16 MET 27 H 0.02 0.95 0.42 -0.55 8.47 9.31 1qo6A16 MET 27 HA -0.03 0.09 0.91 -0.75 4.52 4.74 1qo6A16 MET 27 HB2 -0.01 -0.04 -0.42 -0.04 2.15 1.64 1qo6A16 MET 27 HB3 -0.02 0.02 -0.28 -0.04 2.03 1.71 1qo6A16 MET 27 HG2 -0.08 -0.09 -0.32 -0.04 2.63 2.09 1qo6A16 MET 27 HG3 -0.04 -0.13 -0.82 -0.04 2.56 1.54 1qo6A16 MET 27 HE3 -0.03 -0.00 -0.22 -0.04 2.10 1.81 1qo6A16 LEU 28 H -0.10 0.31 0.28 -0.55 8.37 8.31 1qo6A16 LEU 28 HA -0.32 0.02 0.93 -0.75 4.35 4.23 1qo6A16 LEU 28 HB2 -0.26 0.05 0.12 -0.04 1.64 1.52 1qo6A16 LEU 28 HB3 -0.19 -0.08 0.22 -0.04 1.64 1.54 1qo6A16 LEU 28 HG -0.53 0.31 -0.14 -0.04 1.64 1.24 1qo6A16 LEU 28 HD13 -1.02 -0.02 -0.07 -0.04 0.93 -0.21 1qo6A16 LEU 28 HD23 -0.22 -0.04 -0.10 -0.04 0.89 0.48 1qo6A16 CYS 29 H -0.62 0.13 0.23 -0.55 8.50 7.68 1qo6A16 CYS 29 HA -0.54 0.17 1.00 -0.75 4.58 4.45 1qo6A16 CYS 29 HB2 -0.72 -0.08 -0.01 -0.04 2.97 2.12 1qo6A16 CYS 29 HB3 -1.15 0.02 -0.14 -0.04 2.97 1.67 1qo6A16 THR 30 H -0.66 1.05 0.42 -0.55 8.28 8.55 1qo6A16 THR 30 HA -0.89 -0.07 0.86 -0.75 4.39 3.54 1qo6A16 THR 30 HB -0.27 0.03 0.01 -0.04 4.32 4.04 1qo6A16 THR 30 HG23 -0.11 -0.05 -0.09 -0.04 1.22 0.93 1qo6A16 CYS 31 H 0.12 0.02 0.21 -0.55 8.50 8.29 1qo6A16 CYS 31 HA 0.07 0.15 1.15 -0.75 4.58 5.20 1qo6A16 CYS 31 HB2 0.19 0.19 -0.10 -0.04 2.97 3.20 1qo6A16 CYS 31 HB3 0.50 -0.01 -0.00 -0.04 2.97 3.42 1qo6A16 LEU 32 H 0.00 0.12 0.06 -0.55 8.37 8.01 1qo6A16 LEU 32 HA 0.01 0.16 0.54 -0.75 4.35 4.30 1qo6A16 LEU 32 HB2 -0.00 0.02 0.13 -0.04 1.64 1.75 1qo6A16 LEU 32 HB3 -0.02 0.08 0.05 -0.04 1.64 1.71 1qo6A16 LEU 32 HG -0.00 -0.00 0.05 -0.04 1.64 1.64 1qo6A16 LEU 32 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 1qo6A16 LEU 32 HD23 -0.05 0.02 -0.02 -0.04 0.89 0.81 1qo6A16 GLY 33 H 0.01 -0.15 0.14 -0.55 8.43 7.88 1qo6A16 GLY 33 HA2 0.02 0.07 0.26 -0.51 4.01 3.86 1qo6A16 GLY 33 HA3 0.03 0.27 0.76 -0.51 4.01 4.55 1qo6A16 ASN 34 H 0.01 -0.05 0.17 -0.55 8.53 8.10 1qo6A16 ASN 34 HA 0.01 0.21 0.54 -0.75 4.76 4.76 1qo6A16 ASN 34 HB2 0.00 0.07 0.09 -0.04 2.88 3.00 1qo6A16 ASN 34 HB3 0.01 -0.01 0.12 -0.04 2.79 2.86 1qo6A16 ASN 34 HD21 -0.00 0.07 -0.33 -0.04 7.03 6.72 1qo6A16 ASN 34 HD22 -0.01 -0.03 -0.19 -0.04 7.74 7.47 1qo6A16 GLY 35 H 0.01 -0.13 -0.18 -0.55 8.43 7.58 1qo6A16 GLY 35 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 1qo6A16 GLY 35 HA3 -0.00 0.21 0.30 -0.51 4.01 4.00 1qo6A16 VAL 36 H 0.01 0.27 0.07 -0.55 8.24 8.03 1qo6A16 VAL 36 HA 0.02 0.06 0.99 -0.75 4.13 4.45 1qo6A16 VAL 36 HB 0.10 0.01 0.03 -0.04 2.12 2.22 1qo6A16 VAL 36 HG13 0.20 0.06 -0.23 -0.04 0.97 0.96 1qo6A16 VAL 36 HG23 0.26 0.03 -0.13 -0.04 0.95 1.07 1qo6A16 SER 37 H -0.09 0.39 0.36 -0.55 8.46 8.57 1qo6A16 SER 37 HA -0.07 0.20 0.98 -0.75 4.49 4.84 1qo6A16 SER 37 HB2 -0.05 -0.02 0.03 -0.04 3.95 3.87 1qo6A16 SER 37 HB3 -0.09 -0.02 0.10 -0.04 3.93 3.88 1qo6A16 CYS 38 H -0.10 0.20 0.23 -0.55 8.50 8.29 1qo6A16 CYS 38 HA -0.25 0.29 0.97 -0.75 4.58 4.83 1qo6A16 CYS 38 HB2 -0.10 -0.04 -0.18 -0.04 2.97 2.61 1qo6A16 CYS 38 HB3 -0.21 0.04 -0.44 -0.04 2.97 2.32 1qo6A16 GLN 39 H -0.15 0.46 0.21 -0.55 8.47 8.44 1qo6A16 GLN 39 HA -0.06 0.18 1.00 -0.75 4.36 4.72 1qo6A16 GLN 39 HB2 -0.10 0.08 0.11 -0.04 2.15 2.20 1qo6A16 GLN 39 HB3 -0.05 -0.10 0.04 -0.04 2.02 1.87 1qo6A16 GLN 39 HG2 -0.05 0.03 0.11 -0.04 2.40 2.45 1qo6A16 GLN 39 HG3 -0.07 0.05 -0.09 -0.04 2.39 2.24 1qo6A16 GLN 39 HE21 -0.05 0.00 -0.04 -0.04 6.97 6.84 1qo6A16 GLN 39 HE22 -0.02 0.06 -0.04 -0.04 7.69 7.65 1qo6A16 GLU 40 H -0.03 0.23 0.11 -0.55 8.60 8.36 1qo6A16 GLU 40 HA -0.02 0.09 0.44 -0.75 4.29 4.05 1qo6A16 GLU 40 HB2 -0.02 -0.01 0.20 -0.04 2.09 2.23 1qo6A16 GLU 40 HB3 -0.01 0.05 0.21 -0.04 1.99 2.19 1qo6A16 GLU 40 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1qo6A16 GLU 40 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1qo6A16 THR 41 H -0.02 0.32 0.72 -0.55 8.28 8.75 1qo6A16 THR 41 HA 0.01 0.06 0.32 -0.75 4.39 4.02 1qo6A16 THR 41 HB 0.00 0.17 -0.21 -0.04 4.32 4.25 1qo6A16 THR 41 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.08 1qo6A16 ALA 42 H -0.02 -0.12 -1.26 -0.55 8.40 6.46 1qo6A16 ALA 42 HA -0.02 -0.13 0.25 -0.75 4.34 3.69 1qo6A16 ALA 42 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 1qo6A16 VAL 43 H -0.02 -0.03 -0.02 -0.55 8.24 7.62 1qo6A16 VAL 43 HA -0.00 0.13 0.27 -0.75 4.13 3.78 1qo6A16 VAL 43 HB -0.02 -0.11 0.13 -0.04 2.12 2.08 1qo6A16 VAL 43 HG13 -0.02 0.02 0.03 -0.04 0.97 0.96 1qo6A16 VAL 43 HG23 -0.06 -0.02 -0.10 -0.04 0.95 0.73 1qo6A16 THR 44 H -0.00 0.17 0.05 -0.55 8.28 7.95 1qo6A16 THR 44 HA 0.01 -0.03 0.37 -0.75 4.39 3.98 1qo6A16 THR 44 HB 0.03 -0.07 -0.08 -0.04 4.32 4.15 1qo6A16 THR 44 HG23 0.02 0.01 0.09 -0.04 1.22 1.29 1qo6A16 GLN 45 H 0.03 0.11 -0.03 -0.55 8.47 8.04 1qo6A16 GLN 45 HA 0.05 0.28 0.88 -0.75 4.36 4.82 1qo6A16 GLN 45 HB2 0.11 -0.19 0.12 -0.04 2.15 2.16 1qo6A16 GLN 45 HB3 0.09 0.09 0.02 -0.04 2.02 2.18 1qo6A16 GLN 45 HG2 0.00 -0.10 -0.14 -0.04 2.40 2.12 1qo6A16 GLN 45 HG3 0.02 0.14 -0.07 -0.04 2.39 2.44 1qo6A16 GLN 45 HE21 -0.01 0.06 -0.04 -0.04 6.97 6.93 1qo6A16 GLN 45 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.62 1qo6A16 THR 46 H 0.05 0.28 -0.18 -0.55 8.28 7.87 1qo6A16 THR 46 HA -0.03 0.29 0.41 -0.75 4.39 4.31 1qo6A16 THR 46 HB -0.01 -0.20 -0.01 -0.04 4.32 4.05 1qo6A16 THR 46 HG23 0.02 0.01 -0.09 -0.04 1.22 1.12 1qo6A16 TYR 47 H -0.30 0.10 0.02 -0.55 8.29 7.56 1qo6A16 TYR 47 HA 0.06 0.27 0.71 -0.75 4.56 4.85 1qo6A16 TYR 47 HB2 0.07 0.01 -0.05 -0.04 3.06 3.05 1qo6A16 TYR 47 HB3 0.06 0.10 -0.23 -0.04 2.98 2.87 1qo6A16 TYR 47 HD2 0.10 0.09 -0.27 -0.04 7.15 7.03 1qo6A16 TYR 47 HE2 -0.08 -0.01 -0.26 -0.04 6.85 6.46 1qo6A16 GLY 48 H 0.18 0.29 -0.12 -0.55 8.43 8.23 1qo6A16 GLY 48 HA2 0.25 0.05 0.34 -0.51 4.01 4.13 1qo6A16 GLY 48 HA3 0.09 0.10 0.27 -0.51 4.01 3.95 1qo6A16 GLY 49 H 0.24 0.16 0.19 -0.55 8.43 8.46 1qo6A16 GLY 49 HA2 -0.71 -0.01 0.66 -0.51 4.01 3.43 1qo6A16 GLY 49 HA3 -0.39 0.08 0.36 -0.51 4.01 3.55 1qo6A16 ASN 50 H -0.59 0.22 0.36 -0.55 8.53 7.98 1qo6A16 ASN 50 HA -0.31 0.23 0.94 -0.75 4.76 4.87 1qo6A16 ASN 50 HB2 -1.22 -0.06 0.08 -0.04 2.88 1.63 1qo6A16 ASN 50 HB3 -0.72 0.01 0.20 -0.04 2.79 2.23 1qo6A16 ASN 50 HD21 -0.44 -0.05 0.02 -0.04 7.03 6.51 1qo6A16 ASN 50 HD22 -0.24 0.03 0.07 -0.04 7.74 7.56 1qo6A16 SER 51 H -0.26 0.02 0.23 -0.55 8.46 7.90 1qo6A16 SER 51 HA -0.12 0.29 0.82 -0.75 4.49 4.73 1qo6A16 SER 51 HB2 -0.08 -0.26 -0.04 -0.04 3.95 3.53 1qo6A16 SER 51 HB3 -0.08 0.09 -0.00 -0.04 3.93 3.89 1qo6A16 ASN 52 H -0.11 0.08 -0.42 -0.55 8.53 7.54 1qo6A16 ASN 52 HA 0.00 -0.14 0.18 -0.75 4.76 4.05 1qo6A16 ASN 52 HB2 -0.03 -0.00 -0.17 -0.04 2.88 2.64 1qo6A16 ASN 52 HB3 -0.02 0.21 -0.29 -0.04 2.79 2.65 1qo6A16 ASN 52 HD21 0.01 -0.02 0.03 -0.04 7.03 7.00 1qo6A16 ASN 52 HD22 -0.00 0.04 -0.04 -0.04 7.74 7.70 1qo6A16 GLY 53 H -0.04 -0.06 -0.74 -0.55 8.43 7.04 1qo6A16 GLY 53 HA2 0.05 0.20 0.43 -0.51 4.01 4.18 1qo6A16 GLY 53 HA3 0.01 -0.19 -0.16 -0.51 4.01 3.15 1qo6A16 GLU 54 H -0.02 -0.11 -0.09 -0.55 8.60 7.83 1qo6A16 GLU 54 HA 0.00 0.24 0.84 -0.75 4.29 4.62 1qo6A16 GLU 54 HB2 -0.03 -0.15 0.00 -0.04 2.09 1.87 1qo6A16 GLU 54 HB3 -0.01 0.09 0.02 -0.04 1.99 2.04 1qo6A16 GLU 54 HG2 -0.03 0.33 -0.11 -0.04 2.34 2.49 1qo6A16 GLU 54 HG3 -0.02 -0.07 -0.02 -0.04 2.34 2.18 1qo6A16 PRO 55 HA 0.02 -0.04 0.39 -0.51 4.44 4.29 1qo6A16 PRO 55 HB2 0.02 0.16 0.04 -0.04 2.28 2.45 1qo6A16 PRO 55 HB3 0.02 -0.01 0.13 -0.04 2.02 2.12 1qo6A16 PRO 55 HG2 0.00 0.03 0.11 -0.04 2.03 2.14 1qo6A16 PRO 55 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 1qo6A16 PRO 55 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 1qo6A16 PRO 55 HD3 0.01 0.15 0.18 -0.04 3.65 3.94 1qo6A16 CYS 56 H 0.03 0.02 0.16 -0.55 8.50 8.15 1qo6A16 CYS 56 HA 0.02 0.20 0.42 -0.75 4.58 4.47 1qo6A16 CYS 56 HB2 0.07 0.02 0.01 -0.04 2.97 3.03 1qo6A16 CYS 56 HB3 0.08 -0.13 0.09 -0.04 2.97 2.97 1qo6A16 VAL 57 H 0.08 0.33 0.06 -0.55 8.24 8.16 1qo6A16 VAL 57 HA 0.08 0.21 0.64 -0.75 4.13 4.31 1qo6A16 VAL 57 HB 0.05 0.31 -0.46 -0.04 2.12 1.97 1qo6A16 VAL 57 HG13 0.05 -0.06 -0.82 -0.04 0.97 0.10 1qo6A16 VAL 57 HG23 0.07 -0.02 -0.10 -0.04 0.95 0.87 1qo6A16 LEU 58 H 0.14 0.17 -0.09 -0.55 8.37 8.05 1qo6A16 LEU 58 HA 0.22 0.11 0.62 -0.75 4.35 4.54 1qo6A16 LEU 58 HB2 -0.07 0.01 0.05 -0.04 1.64 1.59 1qo6A16 LEU 58 HB3 0.00 -0.01 0.04 -0.04 1.64 1.64 1qo6A16 LEU 58 HG 0.09 0.03 -0.39 -0.04 1.64 1.32 1qo6A16 LEU 58 HD13 0.25 -0.04 -0.13 -0.04 0.93 0.97 1qo6A16 LEU 58 HD23 0.08 0.07 -0.08 -0.04 0.89 0.91 1qo6A16 PRO 59 HA -0.40 0.25 0.51 -0.51 4.44 4.30 1qo6A16 PRO 59 HB2 -0.87 0.06 -0.14 -0.04 2.28 1.29 1qo6A16 PRO 59 HB3 -1.64 -0.08 -0.07 -0.04 2.02 0.19 1qo6A16 PRO 59 HG2 -0.23 0.04 0.09 -0.04 2.03 1.89 1qo6A16 PRO 59 HG3 -0.28 0.00 0.05 -0.04 2.03 1.76 1qo6A16 PRO 59 HD2 -0.00 0.11 0.26 -0.04 3.68 4.00 1qo6A16 PRO 59 HD3 0.07 0.06 0.20 -0.04 3.65 3.95 1qo6A16 PHE 60 H -0.83 0.35 0.31 -0.55 8.34 7.61 1qo6A16 PHE 60 HA 0.01 0.28 0.97 -0.75 4.62 5.13 1qo6A16 PHE 60 HB2 0.09 -0.10 0.18 -0.04 3.15 3.29 1qo6A16 PHE 60 HB3 0.04 0.29 0.07 -0.04 3.06 3.42 1qo6A16 PHE 60 HD2 0.05 0.04 -0.36 -0.04 7.28 6.97 1qo6A16 PHE 60 HE2 -0.59 -0.04 -0.12 -0.04 7.38 6.60 1qo6A16 PHE 60 HZ -0.76 0.14 0.00 -0.04 7.32 6.66 1qo6A16 THR 61 H 0.37 0.21 0.23 -0.55 8.28 8.54 1qo6A16 THR 61 HA 0.23 0.38 1.17 -0.75 4.39 5.42 1qo6A16 THR 61 HB 0.16 -0.10 0.05 -0.04 4.32 4.39 1qo6A16 THR 61 HG23 0.05 -0.03 -0.10 -0.04 1.22 1.10 1qo6A16 TYR 62 H 0.58 0.47 0.05 -0.55 8.29 8.84 1qo6A16 TYR 62 HA 0.22 0.12 0.82 -0.75 4.56 4.97 1qo6A16 TYR 62 HB2 0.25 0.03 -0.20 -0.04 3.06 3.09 1qo6A16 TYR 62 HB3 0.35 0.00 -0.08 -0.04 2.98 3.21 1qo6A16 TYR 62 HD2 0.13 -0.02 -0.11 -0.04 7.15 7.10 1qo6A16 TYR 62 HE2 0.16 0.09 -0.34 -0.04 6.85 6.72 1qo6A16 ASN 63 H -0.27 0.21 0.12 -0.55 8.53 8.04 1qo6A16 ASN 63 HA -0.24 0.07 0.34 -0.75 4.76 4.18 1qo6A16 ASN 63 HB2 -0.04 0.23 0.05 -0.04 2.88 3.09 1qo6A16 ASN 63 HB3 -0.10 0.03 0.20 -0.04 2.79 2.88 1qo6A16 ASN 63 HD21 0.10 -0.04 -0.02 -0.04 7.03 7.02 1qo6A16 ASN 63 HD22 0.12 0.24 0.01 -0.04 7.74 8.07 1qo6A16 GLY 64 H 0.04 -0.03 -0.68 -0.55 8.43 7.22 1qo6A16 GLY 64 HA2 -0.01 0.22 0.79 -0.51 4.01 4.50 1qo6A16 GLY 64 HA3 0.02 -0.01 0.24 -0.51 4.01 3.76 1qo6A16 ARG 65 H 0.04 0.30 -0.29 -0.55 8.46 7.96 1qo6A16 ARG 65 HA -0.12 0.24 0.83 -0.75 4.34 4.54 1qo6A16 ARG 65 HB2 -0.37 -0.06 0.20 -0.04 1.90 1.63 1qo6A16 ARG 65 HB3 -0.12 0.03 -0.01 -0.04 1.80 1.66 1qo6A16 ARG 65 HG2 -0.00 0.08 -0.01 -0.04 1.67 1.69 1qo6A16 ARG 65 HG3 -1.03 -0.02 -0.06 -0.04 1.67 0.52 1qo6A16 ARG 65 HD2 0.07 0.01 -0.02 -0.04 3.22 3.24 1qo6A16 ARG 65 HD3 0.42 -0.07 -0.02 -0.04 3.22 3.51 1qo6A16 THR 66 H -0.50 0.24 0.21 -0.55 8.28 7.69 1qo6A16 THR 66 HA -0.20 0.29 1.04 -0.75 4.39 4.77 1qo6A16 THR 66 HB -0.20 -0.03 0.02 -0.04 4.32 4.07 1qo6A16 THR 66 HG23 -0.43 0.01 -0.10 -0.04 1.22 0.66 1qo6A16 PHE 67 H -0.33 0.48 0.23 -0.55 8.34 8.17 1qo6A16 PHE 67 HA -0.19 0.15 0.84 -0.75 4.62 4.67 1qo6A16 PHE 67 HB2 -0.85 0.06 0.06 -0.04 3.15 2.39 1qo6A16 PHE 67 HB3 -0.29 0.08 0.05 -0.04 3.06 2.86 1qo6A16 PHE 67 HD2 -0.36 0.05 -0.10 -0.04 7.28 6.83 1qo6A16 PHE 67 HE2 0.11 -0.10 -0.12 -0.04 7.38 7.23 1qo6A16 PHE 67 HZ 0.20 0.13 -0.10 -0.04 7.32 7.51 1qo6A16 TYR 68 H 0.22 0.23 0.10 -0.55 8.29 8.30 1qo6A16 TYR 68 HA -0.13 0.04 0.69 -0.75 4.56 4.40 1qo6A16 TYR 68 HB2 -0.09 0.01 0.05 -0.04 3.06 2.98 1qo6A16 TYR 68 HB3 -0.06 0.04 0.13 -0.04 2.98 3.04 1qo6A16 TYR 68 HD2 -0.08 -0.00 -0.01 -0.04 7.15 7.01 1qo6A16 TYR 68 HE2 -0.04 0.06 -0.07 -0.04 6.85 6.76 1qo6A16 SER 69 H -0.09 0.09 -0.49 -0.55 8.46 7.43 1qo6A16 SER 69 HA 0.03 0.15 0.42 -0.75 4.49 4.34 1qo6A16 SER 69 HB2 -0.00 -0.06 -0.15 -0.04 3.95 3.70 1qo6A16 SER 69 HB3 -0.01 -0.15 0.13 -0.04 3.93 3.86 1qo6A16 CYS 70 H -0.02 0.13 0.05 -0.55 8.50 8.11 1qo6A16 CYS 70 HA -0.18 0.15 0.13 -0.75 4.58 3.92 1qo6A16 CYS 70 HB2 -0.06 0.01 -0.12 -0.04 2.97 2.76 1qo6A16 CYS 70 HB3 -0.08 -0.08 -0.25 -0.04 2.97 2.52 1qo6A16 THR 71 H -0.61 0.24 0.30 -0.55 8.28 7.67 1qo6A16 THR 71 HA -0.21 0.10 0.43 -0.75 4.39 3.96 1qo6A16 THR 71 HB -0.30 0.25 -0.19 -0.04 4.32 4.04 1qo6A16 THR 71 HG23 -1.58 0.00 -0.14 -0.04 1.22 -0.54 1qo6A16 THR 72 H -0.09 0.25 -0.02 -0.55 8.28 7.88 1qo6A16 THR 72 HA 0.19 0.20 0.86 -0.75 4.39 4.89 1qo6A16 THR 72 HB 0.07 0.05 0.09 -0.04 4.32 4.49 1qo6A16 THR 72 HG23 0.10 0.06 -0.84 -0.04 1.22 0.51 1qo6A16 GLU 73 H 0.24 0.20 -0.19 -0.55 8.60 8.31 1qo6A16 GLU 73 HA 0.21 0.29 0.87 -0.75 4.29 4.91 1qo6A16 GLU 73 HB2 0.33 -0.03 -0.05 -0.04 2.09 2.30 1qo6A16 GLU 73 HB3 0.37 0.06 0.10 -0.04 1.99 2.47 1qo6A16 GLU 73 HG2 0.18 -0.09 -0.24 -0.04 2.34 2.15 1qo6A16 GLU 73 HG3 0.37 0.03 -0.05 -0.04 2.34 2.65 1qo6A16 GLY 74 H 0.55 0.01 -0.11 -0.55 8.43 8.34 1qo6A16 GLY 74 HA2 -0.05 0.01 0.25 -0.51 4.01 3.72 1qo6A16 GLY 74 HA3 0.31 0.27 0.84 -0.51 4.01 4.92 1qo6A16 ARG 75 H 0.16 0.16 -0.10 -0.55 8.46 8.12 1qo6A16 ARG 75 HA 0.01 0.25 0.74 -0.75 4.34 4.58 1qo6A16 ARG 75 HB2 0.05 -0.21 0.11 -0.04 1.90 1.81 1qo6A16 ARG 75 HB3 -0.03 0.18 -0.04 -0.04 1.80 1.87 1qo6A16 ARG 75 HG2 0.19 -0.16 -0.08 -0.04 1.67 1.59 1qo6A16 ARG 75 HG3 0.11 -0.15 -0.05 -0.04 1.67 1.54 1qo6A16 ARG 75 HD2 0.21 0.08 -0.03 -0.04 3.22 3.44 1qo6A16 ARG 75 HD3 0.30 0.15 0.12 -0.04 3.22 3.74 1qo6A16 GLN 76 H 0.03 0.18 0.11 -0.55 8.47 8.25 1qo6A16 GLN 76 HA 0.02 0.26 0.72 -0.75 4.36 4.61 1qo6A16 GLN 76 HB2 0.02 0.06 0.13 -0.04 2.15 2.31 1qo6A16 GLN 76 HB3 0.02 0.01 0.00 -0.04 2.02 2.02 1qo6A16 GLN 76 HG2 0.03 -0.06 0.02 -0.04 2.40 2.34 1qo6A16 GLN 76 HG3 0.02 0.04 -0.26 -0.04 2.39 2.14 1qo6A16 GLN 76 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 1qo6A16 GLN 76 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 1qo6A16 ASP 77 H -0.01 -0.10 -0.18 -0.55 8.40 7.57 1qo6A16 ASP 77 HA -0.08 0.23 0.70 -0.75 4.63 4.73 1qo6A16 ASP 77 HB2 -0.70 0.06 -0.04 -0.04 2.71 1.99 1qo6A16 ASP 77 HB3 0.01 0.07 0.05 -0.04 2.70 2.78 1qo6A16 GLY 78 H -0.17 -0.12 0.04 -0.55 8.43 7.63 1qo6A16 GLY 78 HA2 -0.13 0.29 0.88 -0.51 4.01 4.54 1qo6A16 GLY 78 HA3 -0.04 0.07 0.18 -0.51 4.01 3.71 1qo6A16 HIS 79 H -0.17 -0.14 0.09 -0.55 8.41 7.65 1qo6A16 HIS 79 HA 0.02 0.18 0.77 -0.75 4.63 4.85 1qo6A16 HIS 79 HB2 -0.07 -0.03 0.11 -0.04 3.26 3.23 1qo6A16 HIS 79 HB3 -0.26 0.07 0.04 -0.04 3.20 3.00 1qo6A16 HIS 79 HD2 -0.04 0.08 -0.12 -0.04 6.97 6.84 1qo6A16 HIS 79 HE1 -0.03 0.03 -0.03 -0.04 7.75 7.68 1qo6A16 LEU 80 H 0.12 0.22 0.14 -0.55 8.37 8.31 1qo6A16 LEU 80 HA -0.01 0.02 0.07 -0.75 4.35 3.68 1qo6A16 LEU 80 HB2 0.07 0.18 0.12 -0.04 1.64 1.97 1qo6A16 LEU 80 HB3 -0.01 -0.08 -0.13 -0.04 1.64 1.37 1qo6A16 LEU 80 HG -0.04 -0.03 -0.19 -0.04 1.64 1.35 1qo6A16 LEU 80 HD13 0.04 0.01 -0.04 -0.04 0.93 0.90 1qo6A16 LEU 80 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.78 1qo6A16 TRP 81 H -0.39 0.35 0.37 -0.55 7.97 7.76 1qo6A16 TRP 81 HA 0.02 0.13 0.93 -0.75 4.62 4.94 1qo6A16 TRP 81 HB2 -0.27 0.10 0.15 -0.04 3.23 3.17 1qo6A16 TRP 81 HB3 -0.02 -0.00 -0.06 -0.04 3.23 3.10 1qo6A16 TRP 81 HD1 -0.12 0.11 0.14 -0.04 7.22 7.31 1qo6A16 TRP 81 HE1 -0.23 -0.55 0.00 -0.04 10.20 9.38 1qo6A16 TRP 81 HE3 -0.40 0.08 -0.58 -0.04 7.59 6.66 1qo6A16 TRP 81 HZ2 -0.99 -0.03 -0.21 -0.04 7.44 6.18 1qo6A16 TRP 81 HZ3 -1.02 -0.03 -0.24 -0.04 7.13 5.79 1qo6A16 TRP 81 HH2 -1.44 -0.01 -0.16 -0.04 7.19 5.54 1qo6A16 CYS 82 H 0.17 0.31 0.03 -0.55 8.50 8.47 1qo6A16 CYS 82 HA -0.17 0.22 0.87 -0.75 4.58 4.75 1qo6A16 CYS 82 HB2 0.08 0.02 -0.03 -0.04 2.97 3.00 1qo6A16 CYS 82 HB3 0.02 -0.05 -0.18 -0.04 2.97 2.71 1qo6A16 SER 83 H -0.50 0.15 0.06 -0.55 8.46 7.63 1qo6A16 SER 83 HA -0.03 0.21 0.85 -0.75 4.49 4.77 1qo6A16 SER 83 HB2 -0.79 -0.00 0.01 -0.04 3.95 3.13 1qo6A16 SER 83 HB3 -0.91 0.01 -0.03 -0.04 3.93 2.96 1qo6A16 THR 84 H 0.01 0.42 0.17 -0.55 8.28 8.33 1qo6A16 THR 84 HA 0.00 0.33 0.76 -0.75 4.39 4.72 1qo6A16 THR 84 HB -0.02 0.12 -0.06 -0.04 4.32 4.31 1qo6A16 THR 84 HG23 -0.03 0.00 -0.37 -0.04 1.22 0.78 1qo6A16 THR 85 H 0.02 0.06 0.07 -0.55 8.28 7.88 1qo6A16 THR 85 HA 0.02 0.26 0.90 -0.75 4.39 4.81 1qo6A16 THR 85 HB 0.00 -0.08 -0.01 -0.04 4.32 4.19 1qo6A16 THR 85 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.14 1qo6A16 SER 86 H 0.04 0.25 0.09 -0.55 8.46 8.29 1qo6A16 SER 86 HA 0.10 0.19 0.33 -0.75 4.49 4.36 1qo6A16 SER 86 HB2 0.05 -0.03 0.13 -0.04 3.95 4.06 1qo6A16 SER 86 HB3 0.06 0.01 -0.03 -0.04 3.93 3.93 1qo6A16 ASN 87 H 0.05 0.04 -0.57 -0.55 8.53 7.50 1qo6A16 ASN 87 HA 0.11 0.21 0.96 -0.75 4.76 5.28 1qo6A16 ASN 87 HB2 0.04 0.04 0.06 -0.04 2.88 2.98 1qo6A16 ASN 87 HB3 0.03 -0.09 0.22 -0.04 2.79 2.90 1qo6A16 ASN 87 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1qo6A16 ASN 87 HD22 0.03 0.06 -0.01 -0.04 7.74 7.78 1qo6A16 TYR 88 H 0.22 0.40 0.08 -0.55 8.29 8.44 1qo6A16 TYR 88 HA -0.02 -0.07 0.66 -0.75 4.56 4.38 1qo6A16 TYR 88 HB2 -0.07 0.08 0.13 -0.04 3.06 3.16 1qo6A16 TYR 88 HB3 0.05 0.09 0.14 -0.04 2.98 3.22 1qo6A16 TYR 88 HD2 0.01 0.11 -0.38 -0.04 7.15 6.85 1qo6A16 TYR 88 HE2 -0.01 0.03 -0.21 -0.04 6.85 6.61 1qo6A16 GLU 89 H 0.22 0.13 -0.04 -0.55 8.60 8.37 1qo6A16 GLU 89 HA 0.18 0.13 0.43 -0.75 4.29 4.27 1qo6A16 GLU 89 HB2 0.11 0.01 0.01 -0.04 2.09 2.17 1qo6A16 GLU 89 HB3 0.12 0.06 0.11 -0.04 1.99 2.24 1qo6A16 GLU 89 HG2 0.35 -0.04 0.09 -0.04 2.34 2.70 1qo6A16 GLU 89 HG3 0.20 0.03 0.13 -0.04 2.34 2.66 1qo6A16 GLN 90 H 0.01 -0.04 -0.73 -0.55 8.47 7.15 1qo6A16 GLN 90 HA -0.03 0.24 0.86 -0.75 4.36 4.68 1qo6A16 GLN 90 HB2 0.00 0.02 -0.03 -0.04 2.15 2.10 1qo6A16 GLN 90 HB3 0.01 -0.05 0.07 -0.04 2.02 2.00 1qo6A16 GLN 90 HG2 -0.01 -0.03 -0.04 -0.04 2.40 2.28 1qo6A16 GLN 90 HG3 -0.03 0.05 -0.40 -0.04 2.39 1.97 1qo6A16 GLN 90 HE21 -0.03 -0.01 0.02 -0.04 6.97 6.92 1qo6A16 GLN 90 HE22 -0.04 0.04 -0.08 -0.04 7.69 7.56 1qo6A16 ASP 91 H -0.07 0.34 0.17 -0.55 8.40 8.30 1qo6A16 ASP 91 HA -0.09 0.17 0.65 -0.75 4.63 4.61 1qo6A16 ASP 91 HB2 -0.05 0.12 0.20 -0.04 2.71 2.94 1qo6A16 ASP 91 HB3 -0.10 -0.08 -0.02 -0.04 2.70 2.45 1qo6A16 GLN 92 H -0.34 0.03 0.15 -0.55 8.47 7.77 1qo6A16 GLN 92 HA -1.59 0.10 0.37 -0.75 4.36 2.48 1qo6A16 GLN 92 HB2 -0.29 0.10 0.24 -0.04 2.15 2.15 1qo6A16 GLN 92 HB3 -0.47 -0.08 0.11 -0.04 2.02 1.54 1qo6A16 GLN 92 HG2 -0.28 -0.02 -0.64 -0.04 2.40 1.43 1qo6A16 GLN 92 HG3 -0.18 0.14 -0.58 -0.04 2.39 1.73 1qo6A16 GLN 92 HE21 -0.17 0.03 -0.06 -0.04 6.97 6.73 1qo6A16 GLN 92 HE22 -0.04 -0.06 -0.03 -0.04 7.69 7.53 1qo6A16 LYS 93 H -0.23 -0.02 -0.05 -0.55 8.42 7.57 1qo6A16 LYS 93 HA -0.23 0.25 0.87 -0.75 4.32 4.45 1qo6A16 LYS 93 HB2 -0.08 -0.14 0.07 -0.04 1.87 1.68 1qo6A16 LYS 93 HB3 -0.09 0.01 -0.08 -0.04 1.79 1.59 1qo6A16 LYS 93 HG2 -0.09 -0.02 -0.07 -0.04 1.46 1.23 1qo6A16 LYS 93 HG3 -0.14 0.09 -0.05 -0.04 1.46 1.32 1qo6A16 LYS 93 HD2 -0.18 0.14 -0.38 -0.04 1.69 1.23 1qo6A16 LYS 93 HD3 -0.17 -0.32 -0.88 -0.04 1.68 0.26 1qo6A16 LYS 93 HE2 -0.11 0.08 0.07 -0.04 2.99 2.98 1qo6A16 LYS 93 HE3 -0.09 -0.10 -0.04 -0.04 2.99 2.73 1qo6A16 TYR 94 H -0.40 0.28 0.17 -0.55 8.29 7.79 1qo6A16 TYR 94 HA -0.02 0.15 0.95 -0.75 4.56 4.88 1qo6A16 TYR 94 HB2 0.02 0.07 -0.03 -0.04 3.06 3.09 1qo6A16 TYR 94 HB3 -0.06 -0.03 -0.31 -0.04 2.98 2.54 1qo6A16 TYR 94 HD2 -0.24 0.11 -0.32 -0.04 7.15 6.66 1qo6A16 TYR 94 HE2 -0.63 -0.00 -0.10 -0.04 6.85 6.07 1qo6A16 SER 95 H 0.23 0.90 0.38 -0.55 8.46 9.43 1qo6A16 SER 95 HA -0.21 -0.05 0.99 -0.75 4.49 4.47 1qo6A16 SER 95 HB2 -0.02 0.10 0.09 -0.04 3.95 4.08 1qo6A16 SER 95 HB3 -0.07 -0.15 0.06 -0.04 3.93 3.73 1qo6A16 PHE 96 H -0.12 0.13 0.13 -0.55 8.34 7.93 1qo6A16 PHE 96 HA 0.02 0.39 1.08 -0.75 4.62 5.35 1qo6A16 PHE 96 HB2 -0.75 0.32 0.15 -0.04 3.15 2.83 1qo6A16 PHE 96 HB3 -0.84 -0.09 0.16 -0.04 3.06 2.25 1qo6A16 PHE 96 HD2 0.03 0.21 -0.03 -0.04 7.28 7.46 1qo6A16 PHE 96 HE2 0.08 -0.01 0.00 -0.04 7.38 7.42 1qo6A16 PHE 96 HZ 0.12 0.02 -0.02 -0.04 7.32 7.40 1qo6A16 CYS 97 H -0.05 0.34 0.15 -0.55 8.50 8.39 1qo6A16 CYS 97 HA 0.02 0.24 0.43 -0.75 4.58 4.52 1qo6A16 CYS 97 HB2 0.04 -0.07 -0.31 -0.04 2.97 2.59 1qo6A16 CYS 97 HB3 0.05 -0.10 -0.10 -0.04 2.97 2.78 1qo6A16 THR 98 H 0.26 0.39 0.07 -0.55 8.28 8.45 1qo6A16 THR 98 HA 0.30 0.16 0.56 -0.75 4.39 4.65 1qo6A16 THR 98 HB 0.15 0.02 0.04 -0.04 4.32 4.48 1qo6A16 THR 98 HG23 0.17 0.03 -0.09 -0.04 1.22 1.28 1qo6A16 ASP 99 H 0.11 -0.02 -0.78 -0.55 8.40 7.16 1qo6A16 ASP 99 HA 0.06 -0.01 0.26 -0.75 4.63 4.19 1qo6A16 ASP 99 HB2 0.10 0.03 0.21 -0.04 2.71 3.01 1qo6A16 ASP 99 HB3 0.07 -0.01 0.00 -0.04 2.70 2.72 1qo6A16 HIS 100 H 0.13 0.89 0.11 -0.55 8.41 9.00 1qo6A16 HIS 100 HA 0.03 0.10 0.64 -0.75 4.63 4.65 1qo6A16 HIS 100 HB2 0.02 0.01 -0.22 -0.04 3.26 3.02 1qo6A16 HIS 100 HB3 0.02 -0.07 0.09 -0.04 3.20 3.19 1qo6A16 HIS 100 HD2 0.00 0.01 -0.03 -0.04 6.97 6.91 1qo6A16 HIS 100 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 1qo6A16 THR 101 H 0.16 0.17 0.09 -0.55 8.28 8.16 1qo6A16 THR 101 HA 0.10 0.26 0.75 -0.75 4.39 4.75 1qo6A16 THR 101 HB 0.05 0.04 0.07 -0.04 4.32 4.43 1qo6A16 THR 101 HG23 0.13 0.00 -0.13 -0.04 1.22 1.18