============================================================================= 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 51.023 10.784 -44.403 -99.200 -91.000 HIS 3 0.900 46.799 3.333 -41.462 -99.200 -91.000 TYR 12 0.840 41.546 4.831 -32.696 -99.200 -91.000 TRP 18 1.040 40.402 7.036 -30.154 -99.200 -91.000 TRP6 18 1.020 41.876 7.777 -31.840 -99.200 -91.000 TYR 47 0.840 24.505 28.304 -23.355 -99.200 -91.000 PHE 60 1.000 24.527 13.287 -28.653 -99.200 -91.000 TYR 62 0.840 21.071 14.832 -35.639 -99.200 -91.000 PHE 67 1.000 26.842 13.978 -33.655 -99.200 -91.000 TYR 68 0.840 32.419 9.280 -28.129 -99.200 -91.000 HIS 79 0.900 22.300 29.130 -31.159 -99.200 -91.000 TRP 81 1.040 21.985 20.053 -31.789 -99.200 -91.000 TRP6 81 1.020 21.488 17.750 -31.690 -99.200 -91.000 TYR 88 0.840 17.761 14.264 -30.512 -99.200 -91.000 TYR 94 0.840 17.134 21.109 -28.557 -99.200 -91.000 PHE 96 1.000 20.525 25.270 -27.572 -99.200 -91.000 HIS 100 0.900 34.893 26.128 -20.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qo6A14 TYR 1 HA 0.05 -0.12 0.20 -0.75 4.56 3.94 1qo6A14 TYR 1 HB2 0.02 -0.01 0.05 -0.04 3.06 3.08 1qo6A14 TYR 1 HB3 0.01 0.01 0.02 -0.04 2.98 2.98 1qo6A14 TYR 1 HD2 0.02 0.00 -0.00 -0.04 7.15 7.13 1qo6A14 TYR 1 HE2 0.02 0.01 -0.00 -0.04 6.85 6.84 1qo6A14 GLY 2 H -0.38 0.02 0.10 -0.55 8.43 7.62 1qo6A14 GLY 2 HA2 -0.27 0.28 1.00 -0.51 4.01 4.51 1qo6A14 GLY 2 HA3 -0.43 0.02 0.33 -0.51 4.01 3.41 1qo6A14 HIS 3 H -0.06 0.11 0.15 -0.55 8.41 8.06 1qo6A14 HIS 3 HA -0.01 0.19 1.08 -0.75 4.63 5.13 1qo6A14 HIS 3 HB2 -0.01 -0.09 0.05 -0.04 3.26 3.18 1qo6A14 HIS 3 HB3 -0.01 0.04 -0.09 -0.04 3.20 3.10 1qo6A14 HIS 3 HD2 -0.02 0.33 -0.02 -0.04 6.97 7.21 1qo6A14 HIS 3 HE1 0.00 -0.00 -0.08 -0.04 7.75 7.63 1qo6A14 CYS 4 H 0.16 0.47 -0.36 -0.55 8.50 8.23 1qo6A14 CYS 4 HA 0.13 0.22 0.77 -0.75 4.58 4.94 1qo6A14 CYS 4 HB2 0.41 -0.00 -0.23 -0.04 2.97 3.10 1qo6A14 CYS 4 HB3 0.19 0.04 -0.22 -0.04 2.97 2.95 1qo6A14 VAL 5 H 0.16 0.27 0.08 -0.55 8.24 8.20 1qo6A14 VAL 5 HA -0.01 0.06 0.57 -0.75 4.13 3.99 1qo6A14 VAL 5 HB 0.01 -0.08 -0.16 -0.04 2.12 1.85 1qo6A14 VAL 5 HG13 -0.07 -0.00 0.12 -0.04 0.97 0.98 1qo6A14 VAL 5 HG23 0.04 0.03 -0.28 -0.04 0.95 0.69 1qo6A14 THR 6 H -0.02 0.03 0.11 -0.55 8.28 7.85 1qo6A14 THR 6 HA 0.17 0.26 0.85 -0.75 4.39 4.91 1qo6A14 THR 6 HB 0.13 0.09 0.00 -0.04 4.32 4.51 1qo6A14 THR 6 HG23 0.02 0.00 -0.12 -0.04 1.22 1.09 1qo6A14 ASP 7 H -0.00 -0.27 0.23 -0.55 8.40 7.81 1qo6A14 ASP 7 HA 0.02 0.28 0.80 -0.75 4.63 4.97 1qo6A14 ASP 7 HB2 0.02 -0.09 -0.07 -0.04 2.71 2.52 1qo6A14 ASP 7 HB3 0.00 0.06 -0.09 -0.04 2.70 2.64 1qo6A14 SER 8 H -0.03 -0.33 0.26 -0.55 8.46 7.82 1qo6A14 SER 8 HA -0.04 0.10 0.27 -0.75 4.49 4.06 1qo6A14 SER 8 HB2 -0.02 0.23 0.49 -0.04 3.95 4.61 1qo6A14 SER 8 HB3 -0.02 -0.06 -0.26 -0.04 3.93 3.55 1qo6A14 GLY 9 H -0.07 -0.31 0.30 -0.55 8.43 7.80 1qo6A14 GLY 9 HA2 -0.07 0.02 0.32 -0.51 4.01 3.76 1qo6A14 GLY 9 HA3 -0.07 0.30 0.92 -0.51 4.01 4.65 1qo6A14 VAL 10 H -0.16 -0.27 0.28 -0.55 8.24 7.54 1qo6A14 VAL 10 HA -0.31 0.32 0.91 -0.75 4.13 4.30 1qo6A14 VAL 10 HB -0.71 -0.08 -0.04 -0.04 2.12 1.25 1qo6A14 VAL 10 HG13 -0.91 0.01 0.00 -0.04 0.97 0.03 1qo6A14 VAL 10 HG23 -0.23 0.00 -0.04 -0.04 0.95 0.64 1qo6A14 VAL 11 H -0.46 0.20 0.03 -0.55 8.24 7.45 1qo6A14 VAL 11 HA -0.17 0.22 0.93 -0.75 4.13 4.35 1qo6A14 VAL 11 HB -0.16 -0.02 0.13 -0.04 2.12 2.02 1qo6A14 VAL 11 HG13 -0.12 0.05 -0.03 -0.04 0.97 0.83 1qo6A14 VAL 11 HG23 -0.14 0.01 -0.22 -0.04 0.95 0.56 1qo6A14 TYR 12 H -0.25 0.11 -0.04 -0.55 8.29 7.57 1qo6A14 TYR 12 HA -0.07 0.13 0.45 -0.75 4.56 4.31 1qo6A14 TYR 12 HB2 -0.09 -0.07 -0.20 -0.04 3.06 2.65 1qo6A14 TYR 12 HB3 0.16 -0.07 0.07 -0.04 2.98 3.09 1qo6A14 TYR 12 HD2 -0.56 0.04 -0.24 -0.04 7.15 6.35 1qo6A14 TYR 12 HE2 -0.84 0.02 -0.13 -0.04 6.85 5.85 1qo6A14 SER 13 H 0.24 0.15 0.17 -0.55 8.46 8.47 1qo6A14 SER 13 HA -0.03 0.12 1.03 -0.75 4.49 4.86 1qo6A14 SER 13 HB2 0.02 -0.06 0.01 -0.04 3.95 3.88 1qo6A14 SER 13 HB3 -0.09 0.14 -0.06 -0.04 3.93 3.88 1qo6A14 VAL 14 H -0.10 0.68 -0.08 -0.55 8.24 8.18 1qo6A14 VAL 14 HA -0.02 -0.04 0.22 -0.75 4.13 3.53 1qo6A14 VAL 14 HB -0.14 -0.15 0.09 -0.04 2.12 1.87 1qo6A14 VAL 14 HG13 -0.12 0.02 0.19 -0.04 0.97 1.02 1qo6A14 VAL 14 HG23 -0.07 0.09 0.08 -0.04 0.95 1.02 1qo6A14 GLY 15 H 0.03 0.00 0.43 -0.55 8.43 8.35 1qo6A14 GLY 15 HA2 -0.02 0.15 0.93 -0.51 4.01 4.56 1qo6A14 GLY 15 HA3 -0.03 -0.08 0.49 -0.51 4.01 3.88 1qo6A14 MET 16 H 0.11 -0.11 0.35 -0.55 8.47 8.27 1qo6A14 MET 16 HA 0.09 0.25 0.94 -0.75 4.52 5.05 1qo6A14 MET 16 HB2 0.19 -0.00 0.20 -0.04 2.15 2.50 1qo6A14 MET 16 HB3 0.42 -0.15 0.13 -0.04 2.03 2.39 1qo6A14 MET 16 HG2 0.41 -0.05 0.01 -0.04 2.63 2.97 1qo6A14 MET 16 HG3 0.18 0.11 0.20 -0.04 2.56 3.00 1qo6A14 MET 16 HE3 0.04 0.02 0.01 -0.04 2.10 2.13 1qo6A14 GLN 17 H 0.03 -0.22 0.19 -0.55 8.47 7.93 1qo6A14 GLN 17 HA -0.35 -0.10 0.55 -0.75 4.36 3.71 1qo6A14 GLN 17 HB2 -0.05 0.08 -0.47 -0.04 2.15 1.67 1qo6A14 GLN 17 HB3 -0.07 0.06 0.02 -0.04 2.02 1.98 1qo6A14 GLN 17 HG2 -0.27 -0.07 0.09 -0.04 2.40 2.12 1qo6A14 GLN 17 HG3 -0.14 0.00 -0.04 -0.04 2.39 2.17 1qo6A14 GLN 17 HE21 -0.10 0.06 -0.02 -0.04 6.97 6.87 1qo6A14 GLN 17 HE22 -0.12 0.02 0.03 -0.04 7.69 7.57 1qo6A14 TRP 18 H -0.62 0.52 0.39 -0.55 7.97 7.71 1qo6A14 TRP 18 HA -0.10 0.14 0.50 -0.75 4.62 4.41 1qo6A14 TRP 18 HB2 0.03 -0.04 0.18 -0.04 3.23 3.36 1qo6A14 TRP 18 HB3 -0.14 0.14 -0.26 -0.04 3.23 2.93 1qo6A14 TRP 18 HD1 -0.10 0.08 -0.34 -0.04 7.22 6.82 1qo6A14 TRP 18 HE1 -0.12 -0.03 -0.24 -0.04 10.20 9.78 1qo6A14 TRP 18 HE3 -0.95 0.05 -0.38 -0.04 7.59 6.28 1qo6A14 TRP 18 HZ2 -0.15 0.06 -0.31 -0.04 7.44 7.00 1qo6A14 TRP 18 HZ3 -0.34 -0.07 -0.16 -0.04 7.13 6.52 1qo6A14 TRP 18 HH2 -0.15 0.04 -0.35 -0.04 7.19 6.69 1qo6A14 LEU 19 H 0.29 0.26 0.23 -0.55 8.37 8.61 1qo6A14 LEU 19 HA -0.32 -0.17 1.13 -0.75 4.35 4.23 1qo6A14 LEU 19 HB2 -1.28 0.00 -0.10 -0.04 1.64 0.22 1qo6A14 LEU 19 HB3 0.05 0.01 0.07 -0.04 1.64 1.73 1qo6A14 LEU 19 HG -0.06 0.38 0.16 -0.04 1.64 2.08 1qo6A14 LEU 19 HD13 -0.39 -0.04 -0.29 -0.04 0.93 0.17 1qo6A14 LEU 19 HD23 0.28 -0.01 -0.05 -0.04 0.89 1.07 1qo6A14 LYS 20 H -0.03 0.60 0.43 -0.55 8.42 8.87 1qo6A14 LYS 20 HA 0.13 0.19 0.97 -0.75 4.32 4.86 1qo6A14 LYS 20 HB2 0.22 -0.10 -0.13 -0.04 1.87 1.82 1qo6A14 LYS 20 HB3 0.08 0.00 -0.14 -0.04 1.79 1.70 1qo6A14 LYS 20 HG2 0.09 -0.04 0.15 -0.04 1.46 1.62 1qo6A14 LYS 20 HG3 0.18 -0.00 -0.00 -0.04 1.46 1.60 1qo6A14 LYS 20 HD2 0.10 -0.03 -0.04 -0.04 1.69 1.69 1qo6A14 LYS 20 HD3 0.17 -0.04 -0.10 -0.04 1.68 1.66 1qo6A14 LYS 20 HE2 0.06 -0.04 -0.13 -0.04 2.99 2.84 1qo6A14 LYS 20 HE3 0.06 0.06 -0.15 -0.04 2.99 2.92 1qo6A14 THR 21 H 0.06 0.22 0.20 -0.55 8.28 8.22 1qo6A14 THR 21 HA 0.03 0.14 0.87 -0.75 4.39 4.69 1qo6A14 THR 21 HB 0.04 -0.09 -0.00 -0.04 4.32 4.23 1qo6A14 THR 21 HG23 0.04 0.00 0.18 -0.04 1.22 1.40 1qo6A14 GLN 22 H 0.02 0.32 0.02 -0.55 8.47 8.29 1qo6A14 GLN 22 HA 0.02 0.26 0.85 -0.75 4.36 4.74 1qo6A14 GLN 22 HB2 0.01 -0.06 0.02 -0.04 2.15 2.09 1qo6A14 GLN 22 HB3 0.01 0.06 0.12 -0.04 2.02 2.18 1qo6A14 GLN 22 HG2 0.02 -0.01 -0.42 -0.04 2.40 1.95 1qo6A14 GLN 22 HG3 0.01 -0.02 -0.20 -0.04 2.39 2.14 1qo6A14 GLN 22 HE21 0.01 0.03 -0.08 -0.04 6.97 6.88 1qo6A14 GLN 22 HE22 0.01 -0.02 -0.18 -0.04 7.69 7.45 1qo6A14 GLY 23 H 0.02 0.13 -0.18 -0.55 8.43 7.86 1qo6A14 GLY 23 HA2 0.01 0.23 0.91 -0.51 4.01 4.66 1qo6A14 GLY 23 HA3 0.02 0.07 0.35 -0.51 4.01 3.94 1qo6A14 ASN 24 H 0.01 0.25 -0.13 -0.55 8.53 8.12 1qo6A14 ASN 24 HA 0.01 0.25 0.86 -0.75 4.76 5.12 1qo6A14 ASN 24 HB2 0.01 -0.01 0.07 -0.04 2.88 2.91 1qo6A14 ASN 24 HB3 0.01 0.01 0.08 -0.04 2.79 2.85 1qo6A14 ASN 24 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.90 1qo6A14 ASN 24 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1qo6A14 LYS 25 H 0.02 -0.07 -0.21 -0.55 8.42 7.60 1qo6A14 LYS 25 HA 0.01 0.30 0.88 -0.75 4.32 4.76 1qo6A14 LYS 25 HB2 0.01 -0.10 -0.04 -0.04 1.87 1.70 1qo6A14 LYS 25 HB3 0.01 0.03 0.15 -0.04 1.79 1.93 1qo6A14 LYS 25 HG2 0.00 0.06 -0.04 -0.04 1.46 1.44 1qo6A14 LYS 25 HG3 0.01 0.09 -0.60 -0.04 1.46 0.92 1qo6A14 LYS 25 HD2 0.01 -0.08 -0.13 -0.04 1.69 1.45 1qo6A14 LYS 25 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 1qo6A14 LYS 25 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1qo6A14 LYS 25 HE3 0.00 0.04 -0.06 -0.04 2.99 2.94 1qo6A14 GLN 26 H 0.01 0.23 0.25 -0.55 8.47 8.42 1qo6A14 GLN 26 HA 0.02 0.18 1.03 -0.75 4.36 4.84 1qo6A14 GLN 26 HB2 0.02 0.07 0.12 -0.04 2.15 2.32 1qo6A14 GLN 26 HB3 0.04 0.03 0.05 -0.04 2.02 2.10 1qo6A14 GLN 26 HG2 0.05 0.03 -0.03 -0.04 2.40 2.41 1qo6A14 GLN 26 HG3 0.03 -0.08 -0.40 -0.04 2.39 1.90 1qo6A14 GLN 26 HE21 0.08 -0.04 -0.01 -0.04 6.97 6.96 1qo6A14 GLN 26 HE22 0.05 0.11 0.01 -0.04 7.69 7.81 1qo6A14 MET 27 H 0.00 0.51 0.31 -0.55 8.47 8.74 1qo6A14 MET 27 HA -0.05 0.28 0.59 -0.75 4.52 4.59 1qo6A14 MET 27 HB2 -0.02 -0.11 -0.01 -0.04 2.15 1.97 1qo6A14 MET 27 HB3 -0.01 -0.00 -0.24 -0.04 2.03 1.74 1qo6A14 MET 27 HG2 -0.08 0.02 -0.58 -0.04 2.63 1.95 1qo6A14 MET 27 HG3 -0.04 -0.03 -0.30 -0.04 2.56 2.15 1qo6A14 MET 27 HE3 0.02 0.01 -0.25 -0.04 2.10 1.84 1qo6A14 LEU 28 H -0.14 0.41 0.24 -0.55 8.37 8.33 1qo6A14 LEU 28 HA -0.38 0.05 1.18 -0.75 4.35 4.45 1qo6A14 LEU 28 HB2 -0.39 0.03 0.09 -0.04 1.64 1.33 1qo6A14 LEU 28 HB3 -0.24 -0.02 0.22 -0.04 1.64 1.55 1qo6A14 LEU 28 HG -0.58 0.26 -0.07 -0.04 1.64 1.21 1qo6A14 LEU 28 HD13 -0.98 -0.04 -0.02 -0.04 0.93 -0.16 1qo6A14 LEU 28 HD23 -0.26 -0.02 -0.08 -0.04 0.89 0.48 1qo6A14 CYS 29 H -0.61 0.23 0.17 -0.55 8.50 7.75 1qo6A14 CYS 29 HA -0.53 0.13 0.89 -0.75 4.58 4.31 1qo6A14 CYS 29 HB2 -0.35 -0.05 -0.14 -0.04 2.97 2.39 1qo6A14 CYS 29 HB3 -0.96 0.02 -0.25 -0.04 2.97 1.74 1qo6A14 THR 30 H -0.71 0.49 0.10 -0.55 8.28 7.62 1qo6A14 THR 30 HA -1.22 0.00 0.83 -0.75 4.39 3.25 1qo6A14 THR 30 HB -0.37 0.13 0.07 -0.04 4.32 4.11 1qo6A14 THR 30 HG23 -0.25 -0.05 -0.06 -0.04 1.22 0.82 1qo6A14 CYS 31 H -0.31 0.07 0.17 -0.55 8.50 7.89 1qo6A14 CYS 31 HA -0.08 0.19 1.18 -0.75 4.58 5.11 1qo6A14 CYS 31 HB2 0.10 0.14 -0.18 -0.04 2.97 2.98 1qo6A14 CYS 31 HB3 0.30 0.00 -0.16 -0.04 2.97 3.07 1qo6A14 LEU 32 H -0.07 0.27 0.20 -0.55 8.37 8.23 1qo6A14 LEU 32 HA -0.06 0.15 0.58 -0.75 4.35 4.26 1qo6A14 LEU 32 HB2 -0.04 -0.01 0.17 -0.04 1.64 1.71 1qo6A14 LEU 32 HB3 -0.06 0.07 0.08 -0.04 1.64 1.69 1qo6A14 LEU 32 HG -0.05 0.21 0.17 -0.04 1.64 1.93 1qo6A14 LEU 32 HD13 -0.04 0.02 0.03 -0.04 0.93 0.91 1qo6A14 LEU 32 HD23 -0.10 -0.00 -0.02 -0.04 0.89 0.73 1qo6A14 GLY 33 H -0.03 -0.10 0.18 -0.55 8.43 7.93 1qo6A14 GLY 33 HA2 -0.02 0.07 0.28 -0.51 4.01 3.83 1qo6A14 GLY 33 HA3 -0.05 0.25 0.78 -0.51 4.01 4.48 1qo6A14 ASN 34 H -0.01 -0.00 0.20 -0.55 8.53 8.17 1qo6A14 ASN 34 HA 0.02 0.20 0.60 -0.75 4.76 4.83 1qo6A14 ASN 34 HB2 0.01 0.05 0.09 -0.04 2.88 2.99 1qo6A14 ASN 34 HB3 0.01 0.03 0.10 -0.04 2.79 2.89 1qo6A14 ASN 34 HD21 -0.00 0.05 -0.12 -0.04 7.03 6.92 1qo6A14 ASN 34 HD22 -0.01 -0.00 -0.07 -0.04 7.74 7.61 1qo6A14 GLY 35 H -0.01 -0.09 -0.09 -0.55 8.43 7.69 1qo6A14 GLY 35 HA2 0.01 0.09 0.35 -0.51 4.01 3.95 1qo6A14 GLY 35 HA3 0.02 0.17 0.27 -0.51 4.01 3.97 1qo6A14 VAL 36 H 0.01 0.27 0.13 -0.55 8.24 8.10 1qo6A14 VAL 36 HA -0.08 0.07 1.27 -0.75 4.13 4.65 1qo6A14 VAL 36 HB 0.09 0.04 0.13 -0.04 2.12 2.33 1qo6A14 VAL 36 HG13 -0.10 -0.06 -0.43 -0.04 0.97 0.35 1qo6A14 VAL 36 HG23 0.23 -0.01 -0.20 -0.04 0.95 0.94 1qo6A14 SER 37 H -0.17 0.31 0.30 -0.55 8.46 8.35 1qo6A14 SER 37 HA -0.10 0.16 1.02 -0.75 4.49 4.82 1qo6A14 SER 37 HB2 -0.08 -0.00 0.01 -0.04 3.95 3.83 1qo6A14 SER 37 HB3 -0.12 -0.06 0.11 -0.04 3.93 3.82 1qo6A14 CYS 38 H -0.12 0.18 0.23 -0.55 8.50 8.25 1qo6A14 CYS 38 HA -0.28 0.29 1.19 -0.75 4.58 5.03 1qo6A14 CYS 38 HB2 -0.10 -0.04 -0.09 -0.04 2.97 2.70 1qo6A14 CYS 38 HB3 -0.20 0.05 -0.25 -0.04 2.97 2.54 1qo6A14 GLN 39 H -0.17 0.60 0.27 -0.55 8.47 8.63 1qo6A14 GLN 39 HA -0.07 0.20 1.00 -0.75 4.36 4.74 1qo6A14 GLN 39 HB2 -0.09 -0.11 0.26 -0.04 2.15 2.16 1qo6A14 GLN 39 HB3 -0.06 0.09 0.11 -0.04 2.02 2.12 1qo6A14 GLN 39 HG2 -0.15 -0.10 -0.50 -0.04 2.40 1.61 1qo6A14 GLN 39 HG3 -0.13 -0.01 -0.01 -0.04 2.39 2.20 1qo6A14 GLN 39 HE21 -0.06 -0.01 -0.00 -0.04 6.97 6.86 1qo6A14 GLN 39 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.60 1qo6A14 GLU 40 H -0.05 0.21 0.06 -0.55 8.60 8.28 1qo6A14 GLU 40 HA -0.03 -0.01 0.48 -0.75 4.29 3.98 1qo6A14 GLU 40 HB2 -0.01 0.05 0.01 -0.04 2.09 2.10 1qo6A14 GLU 40 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.00 1qo6A14 GLU 40 HG2 -0.02 0.02 0.10 -0.04 2.34 2.40 1qo6A14 GLU 40 HG3 -0.02 -0.03 0.20 -0.04 2.34 2.45 1qo6A14 THR 41 H -0.02 0.41 0.51 -0.55 8.28 8.63 1qo6A14 THR 41 HA -0.01 -0.04 0.56 -0.75 4.39 4.15 1qo6A14 THR 41 HB -0.02 0.25 0.36 -0.04 4.32 4.88 1qo6A14 THR 41 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 1qo6A14 ALA 42 H -0.03 0.38 -0.85 -0.55 8.40 7.36 1qo6A14 ALA 42 HA -0.03 -0.04 0.30 -0.75 4.34 3.82 1qo6A14 ALA 42 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 1qo6A14 VAL 43 H 0.01 0.21 0.33 -0.55 8.24 8.23 1qo6A14 VAL 43 HA 0.01 -0.00 0.32 -0.75 4.13 3.70 1qo6A14 VAL 43 HB -0.01 -0.10 0.18 -0.04 2.12 2.15 1qo6A14 VAL 43 HG13 -0.00 0.09 -0.02 -0.04 0.97 1.00 1qo6A14 VAL 43 HG23 -0.03 -0.01 -0.38 -0.04 0.95 0.48 1qo6A14 THR 44 H -0.01 0.22 0.18 -0.55 8.28 8.12 1qo6A14 THR 44 HA -0.04 0.17 0.55 -0.75 4.39 4.32 1qo6A14 THR 44 HB -0.01 -0.22 0.16 -0.04 4.32 4.21 1qo6A14 THR 44 HG23 0.01 -0.01 -0.36 -0.04 1.22 0.82 1qo6A14 GLN 45 H -0.05 -0.07 0.19 -0.55 8.47 7.99 1qo6A14 GLN 45 HA -0.05 0.27 0.97 -0.75 4.36 4.80 1qo6A14 GLN 45 HB2 -0.14 -0.21 0.14 -0.04 2.15 1.89 1qo6A14 GLN 45 HB3 -0.08 0.10 0.08 -0.04 2.02 2.08 1qo6A14 GLN 45 HG2 -0.12 -0.09 -0.60 -0.04 2.40 1.55 1qo6A14 GLN 45 HG3 -0.15 -0.07 -0.08 -0.04 2.39 2.05 1qo6A14 GLN 45 HE21 -0.07 0.07 0.12 -0.04 6.97 7.04 1qo6A14 GLN 45 HE22 -0.09 -0.01 0.01 -0.04 7.69 7.56 1qo6A14 THR 46 H -0.10 -0.25 0.25 -0.55 8.28 7.63 1qo6A14 THR 46 HA 0.05 -0.03 -0.18 -0.75 4.39 3.47 1qo6A14 THR 46 HB 0.15 -0.27 0.04 -0.04 4.32 4.20 1qo6A14 THR 46 HG23 0.05 0.04 -0.32 -0.04 1.22 0.95 1qo6A14 TYR 47 H 0.49 -0.00 -0.15 -0.55 8.29 8.08 1qo6A14 TYR 47 HA 0.06 0.19 0.45 -0.75 4.56 4.50 1qo6A14 TYR 47 HB2 0.04 0.04 -0.00 -0.04 3.06 3.10 1qo6A14 TYR 47 HB3 0.04 0.26 0.03 -0.04 2.98 3.27 1qo6A14 TYR 47 HD2 0.10 -0.00 -0.02 -0.04 7.15 7.20 1qo6A14 TYR 47 HE2 -0.04 -0.01 -0.06 -0.04 6.85 6.70 1qo6A14 GLY 48 H 0.13 0.47 0.10 -0.55 8.43 8.59 1qo6A14 GLY 48 HA2 0.05 0.04 0.54 -0.51 4.01 4.13 1qo6A14 GLY 48 HA3 0.05 0.13 0.33 -0.51 4.01 4.00 1qo6A14 GLY 49 H 0.25 0.18 0.18 -0.55 8.43 8.49 1qo6A14 GLY 49 HA2 -0.21 -0.09 0.35 -0.51 4.01 3.54 1qo6A14 GLY 49 HA3 -0.08 0.07 0.27 -0.51 4.01 3.77 1qo6A14 ASN 50 H -0.50 0.12 0.11 -0.55 8.53 7.72 1qo6A14 ASN 50 HA -0.16 0.16 0.51 -0.75 4.76 4.52 1qo6A14 ASN 50 HB2 -0.32 0.06 0.12 -0.04 2.88 2.70 1qo6A14 ASN 50 HB3 -0.51 -0.03 0.09 -0.04 2.79 2.29 1qo6A14 ASN 50 HD21 -0.42 0.07 -0.00 -0.04 7.03 6.63 1qo6A14 ASN 50 HD22 -0.55 -0.25 0.09 -0.04 7.74 6.99 1qo6A14 SER 51 H -0.22 -0.07 -0.19 -0.55 8.46 7.43 1qo6A14 SER 51 HA -0.12 0.23 0.83 -0.75 4.49 4.68 1qo6A14 SER 51 HB2 -0.14 0.07 0.02 -0.04 3.95 3.86 1qo6A14 SER 51 HB3 -0.10 -0.16 0.22 -0.04 3.93 3.86 1qo6A14 ASN 52 H -0.03 -0.14 0.17 -0.55 8.53 7.98 1qo6A14 ASN 52 HA 0.01 0.10 0.39 -0.75 4.76 4.50 1qo6A14 ASN 52 HB2 -0.02 0.31 -0.17 -0.04 2.88 2.96 1qo6A14 ASN 52 HB3 -0.00 -0.07 -0.15 -0.04 2.79 2.53 1qo6A14 ASN 52 HD21 0.02 -0.00 -0.20 -0.04 7.03 6.80 1qo6A14 ASN 52 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.70 1qo6A14 GLY 53 H 0.01 -0.14 0.18 -0.55 8.43 7.93 1qo6A14 GLY 53 HA2 0.06 0.24 0.70 -0.51 4.01 4.50 1qo6A14 GLY 53 HA3 0.08 -0.10 0.20 -0.51 4.01 3.69 1qo6A14 GLU 54 H 0.01 -0.20 0.12 -0.55 8.60 7.98 1qo6A14 GLU 54 HA 0.01 0.17 0.39 -0.75 4.29 4.11 1qo6A14 GLU 54 HB2 0.01 -0.11 -0.10 -0.04 2.09 1.85 1qo6A14 GLU 54 HB3 0.01 0.19 -0.01 -0.04 1.99 2.13 1qo6A14 GLU 54 HG2 -0.02 -0.13 -0.00 -0.04 2.34 2.14 1qo6A14 GLU 54 HG3 -0.01 0.09 -0.03 -0.04 2.34 2.35 1qo6A14 PRO 55 HA 0.03 0.02 0.38 -0.51 4.44 4.36 1qo6A14 PRO 55 HB2 0.03 0.12 0.08 -0.04 2.28 2.46 1qo6A14 PRO 55 HB3 0.02 0.02 0.11 -0.04 2.02 2.12 1qo6A14 PRO 55 HG2 0.02 0.07 0.13 -0.04 2.03 2.21 1qo6A14 PRO 55 HG3 0.02 0.03 0.10 -0.04 2.03 2.13 1qo6A14 PRO 55 HD2 0.01 0.04 0.16 -0.04 3.68 3.85 1qo6A14 PRO 55 HD3 0.01 0.16 0.18 -0.04 3.65 3.96 1qo6A14 CYS 56 H 0.04 0.10 0.08 -0.55 8.50 8.18 1qo6A14 CYS 56 HA 0.06 0.02 0.09 -0.75 4.58 4.00 1qo6A14 CYS 56 HB2 0.07 0.00 -0.09 -0.04 2.97 2.91 1qo6A14 CYS 56 HB3 0.15 -0.08 -0.10 -0.04 2.97 2.90 1qo6A14 VAL 57 H 0.11 0.41 0.16 -0.55 8.24 8.37 1qo6A14 VAL 57 HA 0.09 0.26 0.81 -0.75 4.13 4.53 1qo6A14 VAL 57 HB 0.06 0.12 -0.47 -0.04 2.12 1.79 1qo6A14 VAL 57 HG13 0.09 -0.09 -0.34 -0.04 0.97 0.59 1qo6A14 VAL 57 HG23 0.08 -0.04 -0.14 -0.04 0.95 0.80 1qo6A14 LEU 58 H 0.12 0.18 -0.36 -0.55 8.37 7.76 1qo6A14 LEU 58 HA 0.04 0.09 0.60 -0.75 4.35 4.33 1qo6A14 LEU 58 HB2 -0.22 -0.06 0.09 -0.04 1.64 1.40 1qo6A14 LEU 58 HB3 -0.12 -0.01 -0.04 -0.04 1.64 1.42 1qo6A14 LEU 58 HG 0.01 0.16 -0.83 -0.04 1.64 0.94 1qo6A14 LEU 58 HD13 0.13 -0.03 -0.27 -0.04 0.93 0.72 1qo6A14 LEU 58 HD23 0.04 0.02 -0.24 -0.04 0.89 0.67 1qo6A14 PRO 59 HA -0.52 0.22 0.53 -0.51 4.44 4.16 1qo6A14 PRO 59 HB2 -0.87 0.08 -0.15 -0.04 2.28 1.30 1qo6A14 PRO 59 HB3 -1.97 -0.08 -0.08 -0.04 2.02 -0.15 1qo6A14 PRO 59 HG2 -0.27 0.04 0.08 -0.04 2.03 1.84 1qo6A14 PRO 59 HG3 -0.44 -0.00 0.03 -0.04 2.03 1.58 1qo6A14 PRO 59 HD2 -0.05 0.11 0.23 -0.04 3.68 3.93 1qo6A14 PRO 59 HD3 -0.00 0.05 0.18 -0.04 3.65 3.84 1qo6A14 PHE 60 H -0.93 0.37 0.32 -0.55 8.34 7.55 1qo6A14 PHE 60 HA 0.01 0.26 0.98 -0.75 4.62 5.11 1qo6A14 PHE 60 HB2 0.08 -0.11 0.22 -0.04 3.15 3.30 1qo6A14 PHE 60 HB3 0.02 0.30 0.08 -0.04 3.06 3.42 1qo6A14 PHE 60 HD2 0.03 0.05 -0.46 -0.04 7.28 6.86 1qo6A14 PHE 60 HE2 -0.52 -0.09 -0.15 -0.04 7.38 6.57 1qo6A14 PHE 60 HZ -0.61 0.17 0.08 -0.04 7.32 6.92 1qo6A14 THR 61 H 0.40 0.20 0.23 -0.55 8.28 8.57 1qo6A14 THR 61 HA 0.31 0.39 1.18 -0.75 4.39 5.50 1qo6A14 THR 61 HB 0.20 -0.11 0.01 -0.04 4.32 4.37 1qo6A14 THR 61 HG23 0.10 -0.02 -0.11 -0.04 1.22 1.15 1qo6A14 TYR 62 H 0.55 0.53 0.03 -0.55 8.29 8.84 1qo6A14 TYR 62 HA 0.32 0.11 0.80 -0.75 4.56 5.03 1qo6A14 TYR 62 HB2 0.28 0.06 -0.17 -0.04 3.06 3.19 1qo6A14 TYR 62 HB3 0.34 -0.00 -0.09 -0.04 2.98 3.18 1qo6A14 TYR 62 HD2 0.33 -0.02 -0.08 -0.04 7.15 7.34 1qo6A14 TYR 62 HE2 0.25 0.08 -0.10 -0.04 6.85 7.04 1qo6A14 ASN 63 H -0.11 0.21 0.12 -0.55 8.53 8.20 1qo6A14 ASN 63 HA -0.19 0.07 0.34 -0.75 4.76 4.22 1qo6A14 ASN 63 HB2 -0.60 0.02 -0.49 -0.04 2.88 1.78 1qo6A14 ASN 63 HB3 -0.11 0.04 0.20 -0.04 2.79 2.87 1qo6A14 ASN 63 HD21 -0.09 0.02 -0.02 -0.04 7.03 6.90 1qo6A14 ASN 63 HD22 -0.04 0.02 0.02 -0.04 7.74 7.69 1qo6A14 GLY 64 H 0.08 -0.03 -0.68 -0.55 8.43 7.25 1qo6A14 GLY 64 HA2 0.02 0.22 0.78 -0.51 4.01 4.52 1qo6A14 GLY 64 HA3 0.05 -0.01 0.25 -0.51 4.01 3.79 1qo6A14 ARG 65 H 0.10 0.36 -0.29 -0.55 8.46 8.07 1qo6A14 ARG 65 HA -0.04 0.23 0.80 -0.75 4.34 4.59 1qo6A14 ARG 65 HB2 -0.26 -0.05 0.19 -0.04 1.90 1.74 1qo6A14 ARG 65 HB3 -0.05 0.03 0.00 -0.04 1.80 1.75 1qo6A14 ARG 65 HG2 0.26 -0.09 -0.12 -0.04 1.67 1.67 1qo6A14 ARG 65 HG3 -0.73 -0.02 -0.06 -0.04 1.67 0.82 1qo6A14 ARG 65 HD2 0.09 -0.03 -0.01 -0.04 3.22 3.24 1qo6A14 ARG 65 HD3 0.52 -0.03 -0.02 -0.04 3.22 3.64 1qo6A14 THR 66 H -0.36 0.24 0.20 -0.55 8.28 7.81 1qo6A14 THR 66 HA 0.05 0.23 0.99 -0.75 4.39 4.91 1qo6A14 THR 66 HB -0.12 -0.04 0.00 -0.04 4.32 4.12 1qo6A14 THR 66 HG23 -0.33 -0.05 -0.13 -0.04 1.22 0.67 1qo6A14 PHE 67 H -0.19 0.42 0.20 -0.55 8.34 8.21 1qo6A14 PHE 67 HA -0.17 0.17 0.88 -0.75 4.62 4.75 1qo6A14 PHE 67 HB2 -0.85 0.07 0.05 -0.04 3.15 2.38 1qo6A14 PHE 67 HB3 -0.28 0.09 -0.00 -0.04 3.06 2.83 1qo6A14 PHE 67 HD2 -0.13 0.01 -0.13 -0.04 7.28 6.99 1qo6A14 PHE 67 HE2 0.16 -0.04 -0.14 -0.04 7.38 7.32 1qo6A14 PHE 67 HZ 0.27 0.07 -0.11 -0.04 7.32 7.51 1qo6A14 TYR 68 H 0.16 0.23 0.05 -0.55 8.29 8.17 1qo6A14 TYR 68 HA -0.19 0.05 0.67 -0.75 4.56 4.33 1qo6A14 TYR 68 HB2 -0.12 0.01 0.11 -0.04 3.06 3.02 1qo6A14 TYR 68 HB3 -0.09 0.03 0.14 -0.04 2.98 3.01 1qo6A14 TYR 68 HD2 -0.10 0.00 -0.05 -0.04 7.15 6.96 1qo6A14 TYR 68 HE2 -0.04 0.05 -0.10 -0.04 6.85 6.72 1qo6A14 SER 69 H -0.32 0.33 -0.77 -0.55 8.46 7.15 1qo6A14 SER 69 HA 0.02 -0.01 0.14 -0.75 4.49 3.89 1qo6A14 SER 69 HB2 -0.01 0.06 -0.53 -0.04 3.95 3.44 1qo6A14 SER 69 HB3 -0.02 -0.03 0.00 -0.04 3.93 3.83 1qo6A14 CYS 70 H -0.01 0.09 -0.04 -0.55 8.50 7.99 1qo6A14 CYS 70 HA -0.13 0.21 0.19 -0.75 4.58 4.10 1qo6A14 CYS 70 HB2 -0.03 -0.00 -0.12 -0.04 2.97 2.79 1qo6A14 CYS 70 HB3 -0.09 -0.21 -0.24 -0.04 2.97 2.39 1qo6A14 THR 71 H -0.55 0.19 0.28 -0.55 8.28 7.65 1qo6A14 THR 71 HA -0.22 0.04 0.38 -0.75 4.39 3.84 1qo6A14 THR 71 HB -0.33 0.33 -0.03 -0.04 4.32 4.25 1qo6A14 THR 71 HG23 -1.65 -0.01 -0.13 -0.04 1.22 -0.62 1qo6A14 THR 72 H -0.10 0.25 0.02 -0.55 8.28 7.91 1qo6A14 THR 72 HA 0.14 0.23 0.86 -0.75 4.39 4.87 1qo6A14 THR 72 HB 0.06 0.03 0.20 -0.04 4.32 4.56 1qo6A14 THR 72 HG23 0.06 -0.01 -0.56 -0.04 1.22 0.67 1qo6A14 GLU 73 H -0.03 0.26 -0.52 -0.55 8.60 7.77 1qo6A14 GLU 73 HA 0.18 0.24 0.74 -0.75 4.29 4.70 1qo6A14 GLU 73 HB2 0.17 -0.00 -0.05 -0.04 2.09 2.17 1qo6A14 GLU 73 HB3 0.40 0.05 0.11 -0.04 1.99 2.51 1qo6A14 GLU 73 HG2 0.14 -0.12 -0.17 -0.04 2.34 2.15 1qo6A14 GLU 73 HG3 0.38 0.04 -0.05 -0.04 2.34 2.67 1qo6A14 GLY 74 H 0.52 0.02 -0.28 -0.55 8.43 8.14 1qo6A14 GLY 74 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1qo6A14 GLY 74 HA3 0.22 0.26 0.82 -0.51 4.01 4.80 1qo6A14 ARG 75 H 0.14 0.25 -0.08 -0.55 8.46 8.21 1qo6A14 ARG 75 HA -0.01 0.20 0.62 -0.75 4.34 4.39 1qo6A14 ARG 75 HB2 -0.07 -0.11 0.09 -0.04 1.90 1.77 1qo6A14 ARG 75 HB3 -0.05 0.21 -0.05 -0.04 1.80 1.87 1qo6A14 ARG 75 HG2 0.20 -0.11 -0.03 -0.04 1.67 1.69 1qo6A14 ARG 75 HG3 0.01 -0.25 0.05 -0.04 1.67 1.44 1qo6A14 ARG 75 HD2 0.19 0.08 -0.03 -0.04 3.22 3.42 1qo6A14 ARG 75 HD3 0.24 0.22 0.18 -0.04 3.22 3.82 1qo6A14 GLN 76 H -0.03 0.21 0.08 -0.55 8.47 8.19 1qo6A14 GLN 76 HA -0.00 0.25 0.77 -0.75 4.36 4.62 1qo6A14 GLN 76 HB2 -0.01 0.06 0.18 -0.04 2.15 2.34 1qo6A14 GLN 76 HB3 0.01 0.03 0.01 -0.04 2.02 2.02 1qo6A14 GLN 76 HG2 -0.02 -0.09 0.02 -0.04 2.40 2.27 1qo6A14 GLN 76 HG3 -0.01 0.04 -0.00 -0.04 2.39 2.37 1qo6A14 GLN 76 HE21 0.00 0.01 0.01 -0.04 6.97 6.96 1qo6A14 GLN 76 HE22 0.00 0.02 -0.00 -0.04 7.69 7.66 1qo6A14 ASP 77 H -0.13 -0.08 -0.40 -0.55 8.40 7.24 1qo6A14 ASP 77 HA -0.11 0.28 0.89 -0.75 4.63 4.93 1qo6A14 ASP 77 HB2 -0.25 -0.02 -0.01 -0.04 2.71 2.39 1qo6A14 ASP 77 HB3 -0.92 -0.12 0.01 -0.04 2.70 1.64 1qo6A14 GLY 78 H -0.24 -0.13 0.05 -0.55 8.43 7.57 1qo6A14 GLY 78 HA2 -0.01 0.29 0.93 -0.51 4.01 4.71 1qo6A14 GLY 78 HA3 -0.01 0.06 0.24 -0.51 4.01 3.79 1qo6A14 HIS 79 H -0.09 -0.03 0.10 -0.55 8.41 7.85 1qo6A14 HIS 79 HA -0.12 0.23 0.92 -0.75 4.63 4.90 1qo6A14 HIS 79 HB2 -0.17 -0.03 0.06 -0.04 3.26 3.08 1qo6A14 HIS 79 HB3 -0.98 0.04 -0.05 -0.04 3.20 2.17 1qo6A14 HIS 79 HD2 -0.11 0.01 -0.05 -0.04 6.97 6.77 1qo6A14 HIS 79 HE1 -0.06 0.10 -0.20 -0.04 7.75 7.55 1qo6A14 LEU 80 H 0.07 0.27 0.09 -0.55 8.37 8.25 1qo6A14 LEU 80 HA -0.00 -0.04 0.23 -0.75 4.35 3.78 1qo6A14 LEU 80 HB2 0.04 0.37 0.25 -0.04 1.64 2.27 1qo6A14 LEU 80 HB3 0.01 -0.09 -0.06 -0.04 1.64 1.46 1qo6A14 LEU 80 HG -0.04 -0.07 -0.13 -0.04 1.64 1.37 1qo6A14 LEU 80 HD13 0.02 -0.00 -0.11 -0.04 0.93 0.80 1qo6A14 LEU 80 HD23 -0.02 0.04 -0.11 -0.04 0.89 0.77 1qo6A14 TRP 81 H -0.22 0.38 0.28 -0.55 7.97 7.86 1qo6A14 TRP 81 HA 0.21 0.29 1.22 -0.75 4.62 5.58 1qo6A14 TRP 81 HB2 -0.42 0.01 0.10 -0.04 3.23 2.89 1qo6A14 TRP 81 HB3 0.10 -0.04 -0.06 -0.04 3.23 3.19 1qo6A14 TRP 81 HD1 -0.08 0.02 0.20 -0.04 7.22 7.32 1qo6A14 TRP 81 HE1 -0.23 -0.44 0.04 -0.04 10.20 9.52 1qo6A14 TRP 81 HE3 -0.53 0.28 -0.18 -0.04 7.59 7.12 1qo6A14 TRP 81 HZ2 -1.21 -0.01 -0.19 -0.04 7.44 5.99 1qo6A14 TRP 81 HZ3 -1.43 -0.02 -0.22 -0.04 7.13 5.42 1qo6A14 TRP 81 HH2 -1.48 -0.03 -0.13 -0.04 7.19 5.52 1qo6A14 CYS 82 H 0.26 0.82 0.37 -0.55 8.50 9.40 1qo6A14 CYS 82 HA -0.40 0.26 0.71 -0.75 4.58 4.40 1qo6A14 CYS 82 HB2 0.15 -0.10 -0.02 -0.04 2.97 2.96 1qo6A14 CYS 82 HB3 0.06 -0.02 -0.38 -0.04 2.97 2.59 1qo6A14 SER 83 H -0.26 0.16 0.06 -0.55 8.46 7.87 1qo6A14 SER 83 HA -0.08 0.23 1.03 -0.75 4.49 4.92 1qo6A14 SER 83 HB2 -0.59 0.04 -0.05 -0.04 3.95 3.30 1qo6A14 SER 83 HB3 -0.67 0.00 0.03 -0.04 3.93 3.24 1qo6A14 THR 84 H 0.04 0.54 0.15 -0.55 8.28 8.46 1qo6A14 THR 84 HA 0.03 0.15 0.26 -0.75 4.39 4.07 1qo6A14 THR 84 HB 0.01 -0.01 -0.07 -0.04 4.32 4.21 1qo6A14 THR 84 HG23 -0.01 0.06 -0.34 -0.04 1.22 0.88 1qo6A14 THR 85 H 0.05 0.09 -0.24 -0.55 8.28 7.64 1qo6A14 THR 85 HA 0.05 0.25 0.66 -0.75 4.39 4.60 1qo6A14 THR 85 HB 0.03 0.03 -0.28 -0.04 4.32 4.06 1qo6A14 THR 85 HG23 0.05 -0.09 -0.27 -0.04 1.22 0.86 1qo6A14 SER 86 H 0.06 0.18 0.09 -0.55 8.46 8.24 1qo6A14 SER 86 HA 0.11 0.19 0.41 -0.75 4.49 4.43 1qo6A14 SER 86 HB2 0.06 0.03 0.16 -0.04 3.95 4.15 1qo6A14 SER 86 HB3 0.06 -0.03 0.05 -0.04 3.93 3.97 1qo6A14 ASN 87 H 0.06 0.10 -0.13 -0.55 8.53 8.02 1qo6A14 ASN 87 HA 0.09 0.14 0.63 -0.75 4.76 4.86 1qo6A14 ASN 87 HB2 0.04 0.04 0.13 -0.04 2.88 3.05 1qo6A14 ASN 87 HB3 0.02 -0.08 0.20 -0.04 2.79 2.90 1qo6A14 ASN 87 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1qo6A14 ASN 87 HD22 0.02 0.06 -0.01 -0.04 7.74 7.77 1qo6A14 TYR 88 H 0.20 0.51 0.21 -0.55 8.29 8.66 1qo6A14 TYR 88 HA -0.01 0.02 0.58 -0.75 4.56 4.40 1qo6A14 TYR 88 HB2 -0.05 0.06 0.05 -0.04 3.06 3.08 1qo6A14 TYR 88 HB3 0.04 0.09 0.17 -0.04 2.98 3.24 1qo6A14 TYR 88 HD2 0.07 0.02 -0.14 -0.04 7.15 7.05 1qo6A14 TYR 88 HE2 0.01 0.12 -0.04 -0.04 6.85 6.90 1qo6A14 GLU 89 H 0.12 0.14 0.07 -0.55 8.60 8.37 1qo6A14 GLU 89 HA -0.18 0.13 0.40 -0.75 4.29 3.88 1qo6A14 GLU 89 HB2 0.06 -0.03 0.06 -0.04 2.09 2.15 1qo6A14 GLU 89 HB3 0.02 0.06 0.09 -0.04 1.99 2.12 1qo6A14 GLU 89 HG2 0.14 0.01 0.07 -0.04 2.34 2.52 1qo6A14 GLU 89 HG3 0.26 0.01 0.11 -0.04 2.34 2.67 1qo6A14 GLN 90 H -0.05 -0.11 -0.99 -0.55 8.47 6.77 1qo6A14 GLN 90 HA -0.05 0.25 0.84 -0.75 4.36 4.63 1qo6A14 GLN 90 HB2 -0.01 0.03 -0.05 -0.04 2.15 2.08 1qo6A14 GLN 90 HB3 -0.01 -0.10 -0.00 -0.04 2.02 1.87 1qo6A14 GLN 90 HG2 -0.01 -0.03 -0.05 -0.04 2.40 2.27 1qo6A14 GLN 90 HG3 -0.02 0.04 -0.32 -0.04 2.39 2.05 1qo6A14 GLN 90 HE21 -0.02 0.01 0.00 -0.04 6.97 6.92 1qo6A14 GLN 90 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 1qo6A14 ASP 91 H -0.05 0.31 0.06 -0.55 8.40 8.17 1qo6A14 ASP 91 HA -0.06 0.15 0.62 -0.75 4.63 4.58 1qo6A14 ASP 91 HB2 -0.01 0.03 0.19 -0.04 2.71 2.87 1qo6A14 ASP 91 HB3 -0.03 -0.06 0.07 -0.04 2.70 2.64 1qo6A14 GLN 92 H -0.20 0.14 0.14 -0.55 8.47 8.00 1qo6A14 GLN 92 HA -0.79 0.11 0.35 -0.75 4.36 3.28 1qo6A14 GLN 92 HB2 -0.15 0.18 0.36 -0.04 2.15 2.50 1qo6A14 GLN 92 HB3 -0.22 -0.09 0.06 -0.04 2.02 1.73 1qo6A14 GLN 92 HG2 -0.25 -0.05 -0.79 -0.04 2.40 1.26 1qo6A14 GLN 92 HG3 -0.14 0.14 -0.37 -0.04 2.39 1.97 1qo6A14 GLN 92 HE21 -0.23 0.07 -0.19 -0.04 6.97 6.58 1qo6A14 GLN 92 HE22 -0.14 -0.06 -0.04 -0.04 7.69 7.41 1qo6A14 LYS 93 H -0.07 0.13 -0.83 -0.55 8.42 7.09 1qo6A14 LYS 93 HA -0.18 0.03 0.36 -0.75 4.32 3.77 1qo6A14 LYS 93 HB2 -0.10 0.04 0.02 -0.04 1.87 1.79 1qo6A14 LYS 93 HB3 -0.07 0.08 0.05 -0.04 1.79 1.81 1qo6A14 LYS 93 HG2 -0.01 -0.11 -0.08 -0.04 1.46 1.22 1qo6A14 LYS 93 HG3 -0.03 0.07 -0.05 -0.04 1.46 1.41 1qo6A14 LYS 93 HD2 0.00 0.08 -0.04 -0.04 1.69 1.69 1qo6A14 LYS 93 HD3 0.02 -0.09 -0.04 -0.04 1.68 1.53 1qo6A14 LYS 93 HE2 0.05 -0.24 0.11 -0.04 2.99 2.87 1qo6A14 LYS 93 HE3 0.04 0.10 -0.14 -0.04 2.99 2.95 1qo6A14 TYR 94 H -0.44 0.11 0.29 -0.55 8.29 7.70 1qo6A14 TYR 94 HA -0.02 0.05 1.01 -0.75 4.56 4.85 1qo6A14 TYR 94 HB2 -0.01 0.23 0.29 -0.04 3.06 3.53 1qo6A14 TYR 94 HB3 -0.03 0.13 0.11 -0.04 2.98 3.15 1qo6A14 TYR 94 HD2 -0.27 0.08 -0.29 -0.04 7.15 6.63 1qo6A14 TYR 94 HE2 -0.67 -0.03 -0.05 -0.04 6.85 6.05 1qo6A14 SER 95 H 0.23 0.36 0.03 -0.55 8.46 8.54 1qo6A14 SER 95 HA -0.00 0.07 0.81 -0.75 4.49 4.62 1qo6A14 SER 95 HB2 0.10 0.18 -0.11 -0.04 3.95 4.08 1qo6A14 SER 95 HB3 0.04 -0.10 -0.02 -0.04 3.93 3.81 1qo6A14 PHE 96 H 0.21 0.05 0.03 -0.55 8.34 8.08 1qo6A14 PHE 96 HA 0.23 0.39 1.03 -0.75 4.62 5.52 1qo6A14 PHE 96 HB2 0.35 -0.05 -0.02 -0.04 3.15 3.39 1qo6A14 PHE 96 HB3 0.46 -0.03 0.10 -0.04 3.06 3.54 1qo6A14 PHE 96 HD2 0.18 0.16 -0.18 -0.04 7.28 7.41 1qo6A14 PHE 96 HE2 0.11 0.05 -0.09 -0.04 7.38 7.41 1qo6A14 PHE 96 HZ 0.21 0.04 -0.06 -0.04 7.32 7.46 1qo6A14 CYS 97 H 0.30 0.38 0.21 -0.55 8.50 8.83 1qo6A14 CYS 97 HA -0.09 -0.23 0.72 -0.75 4.58 4.22 1qo6A14 CYS 97 HB2 0.02 -0.02 -0.04 -0.04 2.97 2.90 1qo6A14 CYS 97 HB3 -0.03 0.04 0.06 -0.04 2.97 3.00 1qo6A14 THR 98 H -0.42 -0.00 0.13 -0.55 8.28 7.44 1qo6A14 THR 98 HA -0.42 0.12 0.41 -0.75 4.39 3.74 1qo6A14 THR 98 HB -0.11 -0.06 0.11 -0.04 4.32 4.23 1qo6A14 THR 98 HG23 -0.68 0.04 -0.00 -0.04 1.22 0.53 1qo6A14 ASP 99 H -0.03 0.16 0.18 -0.55 8.40 8.17 1qo6A14 ASP 99 HA -0.01 0.12 0.38 -0.75 4.63 4.37 1qo6A14 ASP 99 HB2 -0.02 -0.01 0.05 -0.04 2.71 2.68 1qo6A14 ASP 99 HB3 -0.02 0.09 0.06 -0.04 2.70 2.79 1qo6A14 HIS 100 H 0.04 -0.07 -0.42 -0.55 8.41 7.42 1qo6A14 HIS 100 HA -0.04 0.04 0.26 -0.75 4.63 4.14 1qo6A14 HIS 100 HB2 -0.06 -0.11 0.01 -0.04 3.26 3.06 1qo6A14 HIS 100 HB3 -0.06 0.02 -0.15 -0.04 3.20 2.97 1qo6A14 HIS 100 HD2 -0.03 -0.03 -0.00 -0.04 6.97 6.86 1qo6A14 HIS 100 HE1 -0.02 0.01 -0.00 -0.04 7.75 7.69 1qo6A14 THR 101 H 0.03 0.19 -0.86 -0.55 8.28 7.08 1qo6A14 THR 101 HA 0.02 0.07 0.11 -0.75 4.39 3.84 1qo6A14 THR 101 HB -0.02 -0.02 0.01 -0.04 4.32 4.25 1qo6A14 THR 101 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11