============================================================================= 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 51.760 4.963 -38.895 -99.200 -91.000 HIS 3 0.900 43.063 -0.561 -40.098 -99.200 -91.000 TYR 12 0.840 40.690 3.064 -31.529 -99.200 -91.000 TRP 18 1.040 40.108 5.936 -29.581 -99.200 -91.000 TRP6 18 1.020 41.398 6.231 -31.535 -99.200 -91.000 TYR 47 0.840 20.609 26.471 -20.088 -99.200 -91.000 PHE 60 1.000 24.252 13.588 -28.355 -99.200 -91.000 TYR 62 0.840 21.502 17.342 -34.370 -99.200 -91.000 PHE 67 1.000 27.201 15.811 -32.686 -99.200 -91.000 TYR 68 0.840 32.291 9.610 -28.099 -99.200 -91.000 HIS 79 0.900 21.094 29.483 -28.085 -99.200 -91.000 TRP 81 1.040 21.904 21.086 -29.344 -99.200 -91.000 TRP6 81 1.020 21.479 18.904 -30.133 -99.200 -91.000 TYR 88 0.840 17.825 14.507 -31.117 -99.200 -91.000 TYR 94 0.840 17.007 20.589 -27.886 -99.200 -91.000 PHE 96 1.000 18.778 25.011 -25.479 -99.200 -91.000 HIS 100 0.900 26.852 32.071 -19.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qo6A19 TYR 1 HA 0.03 -0.15 0.20 -0.75 4.56 3.89 1qo6A19 TYR 1 HB2 0.03 0.03 0.02 -0.04 3.06 3.10 1qo6A19 TYR 1 HB3 0.04 0.05 -0.20 -0.04 2.98 2.83 1qo6A19 TYR 1 HD2 0.04 0.04 -0.02 -0.04 7.15 7.16 1qo6A19 TYR 1 HE2 0.03 -0.02 -0.01 -0.04 6.85 6.81 1qo6A19 GLY 2 H -0.02 0.01 0.08 -0.55 8.43 7.96 1qo6A19 GLY 2 HA2 0.10 -0.04 0.35 -0.51 4.01 3.91 1qo6A19 GLY 2 HA3 0.09 0.23 0.86 -0.51 4.01 4.68 1qo6A19 HIS 3 H 0.16 0.03 0.12 -0.55 8.41 8.18 1qo6A19 HIS 3 HA 0.06 -0.08 0.72 -0.75 4.63 4.58 1qo6A19 HIS 3 HB2 -0.02 -0.09 0.06 -0.04 3.26 3.18 1qo6A19 HIS 3 HB3 0.01 0.19 -0.07 -0.04 3.20 3.28 1qo6A19 HIS 3 HD2 -0.02 0.27 -0.07 -0.04 6.97 7.10 1qo6A19 HIS 3 HE1 0.00 0.00 -0.03 -0.04 7.75 7.69 1qo6A19 CYS 4 H 0.13 0.20 -0.66 -0.55 8.50 7.63 1qo6A19 CYS 4 HA 0.22 0.24 0.73 -0.75 4.58 5.02 1qo6A19 CYS 4 HB2 0.35 -0.03 -0.23 -0.04 2.97 3.02 1qo6A19 CYS 4 HB3 0.24 0.12 -0.21 -0.04 2.97 3.08 1qo6A19 VAL 5 H 0.18 0.29 0.03 -0.55 8.24 8.19 1qo6A19 VAL 5 HA 0.00 0.22 1.03 -0.75 4.13 4.64 1qo6A19 VAL 5 HB 0.08 0.06 -0.05 -0.04 2.12 2.17 1qo6A19 VAL 5 HG13 -0.00 -0.05 -0.17 -0.04 0.97 0.71 1qo6A19 VAL 5 HG23 0.02 -0.01 -0.28 -0.04 0.95 0.64 1qo6A19 THR 6 H -0.02 0.24 0.18 -0.55 8.28 8.13 1qo6A19 THR 6 HA 0.15 0.13 0.42 -0.75 4.39 4.33 1qo6A19 THR 6 HB 0.09 0.08 0.01 -0.04 4.32 4.46 1qo6A19 THR 6 HG23 0.08 0.02 -0.01 -0.04 1.22 1.27 1qo6A19 ASP 7 H 0.01 -0.21 0.08 -0.55 8.40 7.74 1qo6A19 ASP 7 HA 0.04 0.22 0.52 -0.75 4.63 4.65 1qo6A19 ASP 7 HB2 0.02 -0.07 -0.04 -0.04 2.71 2.57 1qo6A19 ASP 7 HB3 0.03 0.06 0.03 -0.04 2.70 2.78 1qo6A19 SER 8 H -0.01 -0.09 0.11 -0.55 8.46 7.93 1qo6A19 SER 8 HA -0.02 0.10 0.31 -0.75 4.49 4.13 1qo6A19 SER 8 HB2 -0.00 0.30 -0.12 -0.04 3.95 4.08 1qo6A19 SER 8 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 1qo6A19 GLY 9 H -0.06 -0.10 0.17 -0.55 8.43 7.90 1qo6A19 GLY 9 HA2 -0.06 0.06 0.31 -0.51 4.01 3.82 1qo6A19 GLY 9 HA3 -0.06 0.21 0.59 -0.51 4.01 4.24 1qo6A19 VAL 10 H -0.12 -0.15 0.25 -0.55 8.24 7.66 1qo6A19 VAL 10 HA -0.29 0.29 0.99 -0.75 4.13 4.37 1qo6A19 VAL 10 HB -0.56 -0.10 0.06 -0.04 2.12 1.49 1qo6A19 VAL 10 HG13 -0.90 0.03 -0.01 -0.04 0.97 0.05 1qo6A19 VAL 10 HG23 -0.16 0.01 -0.06 -0.04 0.95 0.69 1qo6A19 VAL 11 H -0.32 0.25 0.06 -0.55 8.24 7.68 1qo6A19 VAL 11 HA -0.11 0.15 0.93 -0.75 4.13 4.34 1qo6A19 VAL 11 HB -0.09 0.02 0.20 -0.04 2.12 2.22 1qo6A19 VAL 11 HG13 -0.03 0.02 -0.06 -0.04 0.97 0.85 1qo6A19 VAL 11 HG23 -0.10 -0.01 -0.19 -0.04 0.95 0.62 1qo6A19 TYR 12 H -0.18 0.39 0.13 -0.55 8.29 8.07 1qo6A19 TYR 12 HA -0.11 0.09 0.44 -0.75 4.56 4.23 1qo6A19 TYR 12 HB2 -0.23 0.14 0.08 -0.04 3.06 3.00 1qo6A19 TYR 12 HB3 -0.00 -0.17 0.20 -0.04 2.98 2.97 1qo6A19 TYR 12 HD2 -0.57 0.06 -0.12 -0.04 7.15 6.47 1qo6A19 TYR 12 HE2 -0.78 0.01 -0.09 -0.04 6.85 5.95 1qo6A19 SER 13 H 0.16 0.16 0.22 -0.55 8.46 8.46 1qo6A19 SER 13 HA -0.48 0.06 0.87 -0.75 4.49 4.19 1qo6A19 SER 13 HB2 -0.17 -0.02 -0.10 -0.04 3.95 3.61 1qo6A19 SER 13 HB3 -0.21 0.12 -0.19 -0.04 3.93 3.62 1qo6A19 VAL 14 H -0.14 0.30 0.17 -0.55 8.24 8.02 1qo6A19 VAL 14 HA 0.04 0.03 0.39 -0.75 4.13 3.83 1qo6A19 VAL 14 HB 0.03 0.30 0.25 -0.04 2.12 2.67 1qo6A19 VAL 14 HG13 -0.02 -0.03 0.15 -0.04 0.97 1.02 1qo6A19 VAL 14 HG23 0.01 0.03 0.09 -0.04 0.95 1.04 1qo6A19 GLY 15 H 0.05 0.06 0.61 -0.55 8.43 8.60 1qo6A19 GLY 15 HA2 -0.00 0.19 0.97 -0.51 4.01 4.66 1qo6A19 GLY 15 HA3 -0.01 -0.05 0.45 -0.51 4.01 3.89 1qo6A19 MET 16 H 0.12 0.01 0.39 -0.55 8.47 8.44 1qo6A19 MET 16 HA 0.09 0.24 0.84 -0.75 4.52 4.94 1qo6A19 MET 16 HB2 0.21 -0.11 0.28 -0.04 2.15 2.49 1qo6A19 MET 16 HB3 0.40 -0.03 -0.00 -0.04 2.03 2.36 1qo6A19 MET 16 HG2 0.12 0.11 0.11 -0.04 2.63 2.93 1qo6A19 MET 16 HG3 0.12 -0.05 0.04 -0.04 2.56 2.63 1qo6A19 MET 16 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.05 1qo6A19 GLN 17 H 0.07 -0.18 0.18 -0.55 8.47 7.99 1qo6A19 GLN 17 HA -0.30 -0.10 0.56 -0.75 4.36 3.77 1qo6A19 GLN 17 HB2 -0.02 0.16 -0.36 -0.04 2.15 1.89 1qo6A19 GLN 17 HB3 -0.11 0.03 0.02 -0.04 2.02 1.92 1qo6A19 GLN 17 HG2 -0.24 -0.04 0.03 -0.04 2.40 2.11 1qo6A19 GLN 17 HG3 -0.11 -0.04 -0.09 -0.04 2.39 2.11 1qo6A19 GLN 17 HE21 -0.18 0.02 -0.05 -0.04 6.97 6.72 1qo6A19 GLN 17 HE22 -0.17 -0.00 -0.01 -0.04 7.69 7.46 1qo6A19 TRP 18 H -0.69 0.61 0.41 -0.55 7.97 7.75 1qo6A19 TRP 18 HA -0.01 0.24 0.83 -0.75 4.62 4.93 1qo6A19 TRP 18 HB2 0.11 -0.05 0.16 -0.04 3.23 3.42 1qo6A19 TRP 18 HB3 -0.07 0.02 -0.19 -0.04 3.23 2.95 1qo6A19 TRP 18 HD1 -0.00 0.06 -0.31 -0.04 7.22 6.93 1qo6A19 TRP 18 HE1 -0.06 -0.02 -0.17 -0.04 10.20 9.90 1qo6A19 TRP 18 HE3 -0.84 -0.05 -0.16 -0.04 7.59 6.50 1qo6A19 TRP 18 HZ2 -0.13 0.04 -0.26 -0.04 7.44 7.05 1qo6A19 TRP 18 HZ3 -0.35 -0.07 -0.08 -0.04 7.13 6.60 1qo6A19 TRP 18 HH2 -0.15 0.04 -0.35 -0.04 7.19 6.68 1qo6A19 LEU 19 H 0.40 0.25 0.21 -0.55 8.37 8.68 1qo6A19 LEU 19 HA -0.24 -0.15 1.10 -0.75 4.35 4.32 1qo6A19 LEU 19 HB2 -0.41 0.04 -0.12 -0.04 1.64 1.11 1qo6A19 LEU 19 HB3 0.28 0.02 0.08 -0.04 1.64 1.97 1qo6A19 LEU 19 HG 0.03 0.22 -0.20 -0.04 1.64 1.65 1qo6A19 LEU 19 HD13 -0.19 -0.02 -0.23 -0.04 0.93 0.44 1qo6A19 LEU 19 HD23 0.23 -0.01 -0.09 -0.04 0.89 0.98 1qo6A19 LYS 20 H -0.01 0.85 0.48 -0.55 8.42 9.19 1qo6A19 LYS 20 HA 0.17 0.22 0.96 -0.75 4.32 4.91 1qo6A19 LYS 20 HB2 0.17 0.00 0.18 -0.04 1.87 2.17 1qo6A19 LYS 20 HB3 0.34 -0.05 -0.06 -0.04 1.79 1.98 1qo6A19 LYS 20 HG2 0.04 0.01 -0.09 -0.04 1.46 1.38 1qo6A19 LYS 20 HG3 0.06 -0.05 -0.31 -0.04 1.46 1.11 1qo6A19 LYS 20 HD2 0.16 0.01 -0.03 -0.04 1.69 1.79 1qo6A19 LYS 20 HD3 0.11 -0.02 -0.11 -0.04 1.68 1.63 1qo6A19 LYS 20 HE2 0.03 -0.07 -0.14 -0.04 2.99 2.77 1qo6A19 LYS 20 HE3 0.06 0.11 -0.10 -0.04 2.99 3.01 1qo6A19 THR 21 H 0.08 0.31 0.23 -0.55 8.28 8.35 1qo6A19 THR 21 HA 0.03 -0.09 0.53 -0.75 4.39 4.11 1qo6A19 THR 21 HB 0.05 0.17 0.03 -0.04 4.32 4.53 1qo6A19 THR 21 HG23 0.05 0.01 -0.10 -0.04 1.22 1.15 1qo6A19 GLN 22 H 0.03 -0.04 0.16 -0.55 8.47 8.07 1qo6A19 GLN 22 HA 0.03 0.30 0.94 -0.75 4.36 4.87 1qo6A19 GLN 22 HB2 0.02 -0.12 0.04 -0.04 2.15 2.05 1qo6A19 GLN 22 HB3 0.02 0.10 0.06 -0.04 2.02 2.15 1qo6A19 GLN 22 HG2 0.02 -0.10 -0.30 -0.04 2.40 1.99 1qo6A19 GLN 22 HG3 0.01 0.03 -0.06 -0.04 2.39 2.33 1qo6A19 GLN 22 HE21 0.03 0.03 -0.01 -0.04 6.97 6.97 1qo6A19 GLN 22 HE22 0.03 -0.04 -0.11 -0.04 7.69 7.52 1qo6A19 GLY 23 H 0.02 -0.13 0.18 -0.55 8.43 7.96 1qo6A19 GLY 23 HA2 0.02 0.30 0.92 -0.51 4.01 4.74 1qo6A19 GLY 23 HA3 0.02 0.08 0.31 -0.51 4.01 3.92 1qo6A19 ASN 24 H 0.02 -0.16 0.10 -0.55 8.53 7.94 1qo6A19 ASN 24 HA 0.02 0.28 0.82 -0.75 4.76 5.12 1qo6A19 ASN 24 HB2 0.01 -0.05 -0.04 -0.04 2.88 2.76 1qo6A19 ASN 24 HB3 0.01 0.03 0.14 -0.04 2.79 2.93 1qo6A19 ASN 24 HD21 0.01 -0.02 0.07 -0.04 7.03 7.05 1qo6A19 ASN 24 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1qo6A19 LYS 25 H 0.02 -0.18 0.19 -0.55 8.42 7.89 1qo6A19 LYS 25 HA 0.02 0.25 0.55 -0.75 4.32 4.38 1qo6A19 LYS 25 HB2 0.01 0.00 0.18 -0.04 1.87 2.01 1qo6A19 LYS 25 HB3 0.01 0.14 -0.24 -0.04 1.79 1.66 1qo6A19 LYS 25 HG2 0.01 -0.20 -0.17 -0.04 1.46 1.06 1qo6A19 LYS 25 HG3 0.00 0.01 -0.09 -0.04 1.46 1.34 1qo6A19 LYS 25 HD2 0.01 -0.05 -0.13 -0.04 1.69 1.48 1qo6A19 LYS 25 HD3 0.01 0.02 -0.08 -0.04 1.68 1.58 1qo6A19 LYS 25 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1qo6A19 LYS 25 HE3 0.00 0.08 -0.07 -0.04 2.99 2.96 1qo6A19 GLN 26 H 0.01 0.17 0.09 -0.55 8.47 8.19 1qo6A19 GLN 26 HA 0.03 0.16 0.83 -0.75 4.36 4.63 1qo6A19 GLN 26 HB2 0.03 -0.02 0.10 -0.04 2.15 2.22 1qo6A19 GLN 26 HB3 0.05 0.08 0.02 -0.04 2.02 2.14 1qo6A19 GLN 26 HG2 0.05 0.05 -0.01 -0.04 2.40 2.45 1qo6A19 GLN 26 HG3 0.03 -0.11 -0.79 -0.04 2.39 1.48 1qo6A19 GLN 26 HE21 0.05 -0.01 -0.07 -0.04 6.97 6.90 1qo6A19 GLN 26 HE22 0.04 0.04 -0.06 -0.04 7.69 7.67 1qo6A19 MET 27 H 0.00 0.42 0.24 -0.55 8.47 8.59 1qo6A19 MET 27 HA -0.07 -0.05 0.91 -0.75 4.52 4.55 1qo6A19 MET 27 HB2 -0.01 -0.05 -0.06 -0.04 2.15 1.99 1qo6A19 MET 27 HB3 -0.06 0.03 -0.22 -0.04 2.03 1.74 1qo6A19 MET 27 HG2 -0.05 -0.06 -0.05 -0.04 2.63 2.43 1qo6A19 MET 27 HG3 -0.03 0.01 -0.10 -0.04 2.56 2.40 1qo6A19 MET 27 HE3 -0.03 0.01 -0.06 -0.04 2.10 1.99 1qo6A19 LEU 28 H -0.17 0.34 0.16 -0.55 8.37 8.15 1qo6A19 LEU 28 HA -0.36 0.03 0.91 -0.75 4.35 4.18 1qo6A19 LEU 28 HB2 -0.37 0.00 0.20 -0.04 1.64 1.43 1qo6A19 LEU 28 HB3 -0.33 0.02 0.30 -0.04 1.64 1.59 1qo6A19 LEU 28 HG -0.68 0.39 0.05 -0.04 1.64 1.36 1qo6A19 LEU 28 HD13 -1.63 -0.02 -0.05 -0.04 0.93 -0.80 1qo6A19 LEU 28 HD23 -0.41 -0.04 -0.04 -0.04 0.89 0.36 1qo6A19 CYS 29 H -0.63 0.17 0.21 -0.55 8.50 7.70 1qo6A19 CYS 29 HA -0.59 0.13 0.89 -0.75 4.58 4.25 1qo6A19 CYS 29 HB2 -0.69 -0.05 -0.07 -0.04 2.97 2.12 1qo6A19 CYS 29 HB3 -1.06 0.02 -0.21 -0.04 2.97 1.68 1qo6A19 THR 30 H -0.73 0.80 0.31 -0.55 8.28 8.11 1qo6A19 THR 30 HA -1.13 -0.03 0.90 -0.75 4.39 3.38 1qo6A19 THR 30 HB -0.38 0.09 0.05 -0.04 4.32 4.04 1qo6A19 THR 30 HG23 -0.22 -0.04 -0.06 -0.04 1.22 0.85 1qo6A19 CYS 31 H -0.18 0.06 0.20 -0.55 8.50 8.03 1qo6A19 CYS 31 HA -0.03 0.17 1.18 -0.75 4.58 5.14 1qo6A19 CYS 31 HB2 0.14 0.20 -0.10 -0.04 2.97 3.17 1qo6A19 CYS 31 HB3 0.35 -0.03 -0.10 -0.04 2.97 3.14 1qo6A19 LEU 32 H -0.06 0.13 0.09 -0.55 8.37 7.99 1qo6A19 LEU 32 HA -0.04 0.14 0.57 -0.75 4.35 4.27 1qo6A19 LEU 32 HB2 -0.04 -0.01 0.17 -0.04 1.64 1.72 1qo6A19 LEU 32 HB3 -0.07 0.06 0.07 -0.04 1.64 1.66 1qo6A19 LEU 32 HG -0.05 0.10 0.06 -0.04 1.64 1.71 1qo6A19 LEU 32 HD13 -0.05 0.03 0.03 -0.04 0.93 0.89 1qo6A19 LEU 32 HD23 -0.10 -0.00 -0.04 -0.04 0.89 0.70 1qo6A19 GLY 33 H -0.02 -0.13 0.17 -0.55 8.43 7.89 1qo6A19 GLY 33 HA2 -0.00 0.04 0.29 -0.51 4.01 3.82 1qo6A19 GLY 33 HA3 0.02 0.33 0.85 -0.51 4.01 4.70 1qo6A19 ASN 34 H -0.02 -0.05 0.18 -0.55 8.53 8.09 1qo6A19 ASN 34 HA -0.03 0.21 0.56 -0.75 4.76 4.75 1qo6A19 ASN 34 HB2 -0.04 0.06 0.11 -0.04 2.88 2.97 1qo6A19 ASN 34 HB3 -0.03 -0.00 0.11 -0.04 2.79 2.83 1qo6A19 ASN 34 HD21 -0.05 0.08 -0.56 -0.04 7.03 6.46 1qo6A19 ASN 34 HD22 -0.04 -0.03 -0.21 -0.04 7.74 7.41 1qo6A19 GLY 35 H -0.03 -0.10 -0.24 -0.55 8.43 7.52 1qo6A19 GLY 35 HA2 -0.05 0.06 0.38 -0.51 4.01 3.88 1qo6A19 GLY 35 HA3 -0.06 0.18 0.20 -0.51 4.01 3.83 1qo6A19 VAL 36 H -0.01 0.27 0.08 -0.55 8.24 8.03 1qo6A19 VAL 36 HA -0.04 0.09 1.14 -0.75 4.13 4.57 1qo6A19 VAL 36 HB 0.11 0.03 0.06 -0.04 2.12 2.28 1qo6A19 VAL 36 HG13 0.13 0.06 -0.26 -0.04 0.97 0.85 1qo6A19 VAL 36 HG23 0.28 0.00 -0.23 -0.04 0.95 0.96 1qo6A19 SER 37 H -0.16 0.35 0.31 -0.55 8.46 8.42 1qo6A19 SER 37 HA -0.11 0.19 1.01 -0.75 4.49 4.84 1qo6A19 SER 37 HB2 -0.09 -0.06 -0.05 -0.04 3.95 3.71 1qo6A19 SER 37 HB3 -0.14 -0.01 0.01 -0.04 3.93 3.74 1qo6A19 CYS 38 H -0.14 0.22 0.23 -0.55 8.50 8.26 1qo6A19 CYS 38 HA -0.31 0.29 1.17 -0.75 4.58 4.97 1qo6A19 CYS 38 HB2 -0.13 -0.05 -0.14 -0.04 2.97 2.61 1qo6A19 CYS 38 HB3 -0.24 0.06 -0.50 -0.04 2.97 2.25 1qo6A19 GLN 39 H -0.23 0.76 0.31 -0.55 8.47 8.77 1qo6A19 GLN 39 HA -0.10 0.12 0.91 -0.75 4.36 4.54 1qo6A19 GLN 39 HB2 -0.10 0.08 -0.06 -0.04 2.15 2.02 1qo6A19 GLN 39 HB3 -0.12 0.04 -0.08 -0.04 2.02 1.82 1qo6A19 GLN 39 HG2 -0.19 -0.00 -0.07 -0.04 2.40 2.09 1qo6A19 GLN 39 HG3 -0.21 -0.04 0.20 -0.04 2.39 2.30 1qo6A19 GLN 39 HE21 -0.12 -0.01 -0.06 -0.04 6.97 6.74 1qo6A19 GLN 39 HE22 -0.10 0.01 -0.04 -0.04 7.69 7.52 1qo6A19 GLU 40 H -0.07 0.18 0.09 -0.55 8.60 8.26 1qo6A19 GLU 40 HA -0.06 -0.10 0.48 -0.75 4.29 3.86 1qo6A19 GLU 40 HB2 -0.04 0.02 0.18 -0.04 2.09 2.21 1qo6A19 GLU 40 HB3 -0.03 0.07 0.10 -0.04 1.99 2.08 1qo6A19 GLU 40 HG2 -0.02 -0.00 0.01 -0.04 2.34 2.29 1qo6A19 GLU 40 HG3 -0.03 -0.07 0.01 -0.04 2.34 2.21 1qo6A19 THR 41 H -0.07 0.06 0.60 -0.55 8.28 8.33 1qo6A19 THR 41 HA -0.05 0.02 0.46 -0.75 4.39 4.06 1qo6A19 THR 41 HB -0.06 -0.16 0.21 -0.04 4.32 4.27 1qo6A19 THR 41 HG23 0.03 0.01 0.06 -0.04 1.22 1.28 1qo6A19 ALA 42 H -0.01 0.04 -0.03 -0.55 8.40 7.86 1qo6A19 ALA 42 HA 0.01 -0.08 0.32 -0.75 4.34 3.84 1qo6A19 ALA 42 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 1qo6A19 VAL 43 H 0.01 0.19 0.25 -0.55 8.24 8.15 1qo6A19 VAL 43 HA 0.02 0.13 0.58 -0.75 4.13 4.10 1qo6A19 VAL 43 HB 0.02 -0.08 -0.22 -0.04 2.12 1.80 1qo6A19 VAL 43 HG13 0.03 0.00 -0.11 -0.04 0.97 0.85 1qo6A19 VAL 43 HG23 0.03 0.08 0.09 -0.04 0.95 1.11 1qo6A19 THR 44 H 0.03 0.28 0.23 -0.55 8.28 8.28 1qo6A19 THR 44 HA 0.04 0.09 0.61 -0.75 4.39 4.37 1qo6A19 THR 44 HB 0.04 0.07 0.12 -0.04 4.32 4.51 1qo6A19 THR 44 HG23 0.03 0.02 -0.24 -0.04 1.22 0.99 1qo6A19 GLN 45 H 0.06 0.04 0.16 -0.55 8.47 8.18 1qo6A19 GLN 45 HA 0.05 0.16 0.46 -0.75 4.36 4.28 1qo6A19 GLN 45 HB2 0.10 -0.07 0.06 -0.04 2.15 2.20 1qo6A19 GLN 45 HB3 0.07 0.07 0.19 -0.04 2.02 2.30 1qo6A19 GLN 45 HG2 0.04 0.04 0.03 -0.04 2.40 2.47 1qo6A19 GLN 45 HG3 0.05 -0.06 0.11 -0.04 2.39 2.45 1qo6A19 GLN 45 HE21 0.06 -0.07 0.02 -0.04 6.97 6.94 1qo6A19 GLN 45 HE22 0.04 0.04 0.01 -0.04 7.69 7.74 1qo6A19 THR 46 H 0.08 0.25 0.17 -0.55 8.28 8.22 1qo6A19 THR 46 HA -0.00 0.24 0.79 -0.75 4.39 4.66 1qo6A19 THR 46 HB 0.01 -0.20 -0.00 -0.04 4.32 4.09 1qo6A19 THR 46 HG23 0.03 0.02 -0.11 -0.04 1.22 1.13 1qo6A19 TYR 47 H -0.21 0.30 -0.11 -0.55 8.29 7.72 1qo6A19 TYR 47 HA 0.07 0.23 0.55 -0.75 4.56 4.66 1qo6A19 TYR 47 HB2 0.06 0.02 -0.04 -0.04 3.06 3.06 1qo6A19 TYR 47 HB3 0.06 0.08 -0.28 -0.04 2.98 2.80 1qo6A19 TYR 47 HD2 0.10 -0.03 -0.45 -0.04 7.15 6.73 1qo6A19 TYR 47 HE2 -0.03 0.05 -0.25 -0.04 6.85 6.58 1qo6A19 GLY 48 H 0.20 0.26 -0.06 -0.55 8.43 8.28 1qo6A19 GLY 48 HA2 0.26 0.06 0.37 -0.51 4.01 4.19 1qo6A19 GLY 48 HA3 0.11 0.09 0.31 -0.51 4.01 4.01 1qo6A19 GLY 49 H 0.25 0.18 0.22 -0.55 8.43 8.53 1qo6A19 GLY 49 HA2 -0.32 -0.07 0.79 -0.51 4.01 3.90 1qo6A19 GLY 49 HA3 -0.23 0.09 0.41 -0.51 4.01 3.77 1qo6A19 ASN 50 H -0.46 0.29 0.41 -0.55 8.53 8.23 1qo6A19 ASN 50 HA -0.28 0.23 0.96 -0.75 4.76 4.92 1qo6A19 ASN 50 HB2 -1.12 -0.09 0.13 -0.04 2.88 1.76 1qo6A19 ASN 50 HB3 -0.44 -0.01 0.12 -0.04 2.79 2.41 1qo6A19 ASN 50 HD21 -0.56 -0.08 -0.08 -0.04 7.03 6.26 1qo6A19 ASN 50 HD22 -0.26 0.03 0.04 -0.04 7.74 7.52 1qo6A19 SER 51 H -0.19 0.01 0.20 -0.55 8.46 7.95 1qo6A19 SER 51 HA -0.08 0.28 0.77 -0.75 4.49 4.70 1qo6A19 SER 51 HB2 -0.10 -0.00 -0.23 -0.04 3.95 3.57 1qo6A19 SER 51 HB3 -0.05 -0.09 -0.11 -0.04 3.93 3.64 1qo6A19 ASN 52 H -0.06 0.05 -0.36 -0.55 8.53 7.62 1qo6A19 ASN 52 HA 0.03 -0.18 0.26 -0.75 4.76 4.12 1qo6A19 ASN 52 HB2 -0.00 -0.02 -0.13 -0.04 2.88 2.69 1qo6A19 ASN 52 HB3 -0.00 0.21 -0.16 -0.04 2.79 2.80 1qo6A19 ASN 52 HD21 0.03 0.00 0.04 -0.04 7.03 7.07 1qo6A19 ASN 52 HD22 0.03 -0.04 0.03 -0.04 7.74 7.72 1qo6A19 GLY 53 H 0.00 0.29 -0.34 -0.55 8.43 7.84 1qo6A19 GLY 53 HA2 0.07 0.11 0.00 -0.51 4.01 3.68 1qo6A19 GLY 53 HA3 0.02 -0.10 0.04 -0.51 4.01 3.46 1qo6A19 GLU 54 H 0.01 -0.02 -0.07 -0.55 8.60 7.97 1qo6A19 GLU 54 HA 0.01 0.26 0.84 -0.75 4.29 4.65 1qo6A19 GLU 54 HB2 -0.01 -0.16 -0.13 -0.04 2.09 1.75 1qo6A19 GLU 54 HB3 0.00 0.11 0.02 -0.04 1.99 2.08 1qo6A19 GLU 54 HG2 -0.00 0.18 -0.37 -0.04 2.34 2.11 1qo6A19 GLU 54 HG3 -0.02 -0.01 -0.10 -0.04 2.34 2.17 1qo6A19 PRO 55 HA 0.03 -0.06 0.39 -0.51 4.44 4.29 1qo6A19 PRO 55 HB2 0.02 0.11 0.16 -0.04 2.28 2.53 1qo6A19 PRO 55 HB3 0.02 -0.00 0.10 -0.04 2.02 2.10 1qo6A19 PRO 55 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1qo6A19 PRO 55 HG3 0.02 0.01 0.09 -0.04 2.03 2.11 1qo6A19 PRO 55 HD2 0.01 0.12 0.17 -0.04 3.68 3.94 1qo6A19 PRO 55 HD3 0.01 0.15 0.21 -0.04 3.65 3.99 1qo6A19 CYS 56 H 0.04 0.03 0.18 -0.55 8.50 8.20 1qo6A19 CYS 56 HA 0.03 0.13 0.13 -0.75 4.58 4.11 1qo6A19 CYS 56 HB2 0.07 -0.00 0.01 -0.04 2.97 3.00 1qo6A19 CYS 56 HB3 0.10 -0.18 0.09 -0.04 2.97 2.93 1qo6A19 VAL 57 H 0.08 -0.02 0.10 -0.55 8.24 7.85 1qo6A19 VAL 57 HA 0.08 0.20 0.65 -0.75 4.13 4.30 1qo6A19 VAL 57 HB 0.04 0.19 -0.62 -0.04 2.12 1.69 1qo6A19 VAL 57 HG13 0.04 -0.11 -0.44 -0.04 0.97 0.42 1qo6A19 VAL 57 HG23 0.07 -0.02 -0.15 -0.04 0.95 0.81 1qo6A19 LEU 58 H 0.12 0.16 -0.10 -0.55 8.37 8.01 1qo6A19 LEU 58 HA 0.13 0.09 0.72 -0.75 4.35 4.54 1qo6A19 LEU 58 HB2 -0.20 -0.01 0.12 -0.04 1.64 1.52 1qo6A19 LEU 58 HB3 -0.10 -0.02 0.01 -0.04 1.64 1.49 1qo6A19 LEU 58 HG 0.02 0.11 -0.51 -0.04 1.64 1.22 1qo6A19 LEU 58 HD13 0.18 -0.04 -0.12 -0.04 0.93 0.92 1qo6A19 LEU 58 HD23 0.02 0.03 -0.15 -0.04 0.89 0.74 1qo6A19 PRO 59 HA -0.49 0.29 0.49 -0.51 4.44 4.23 1qo6A19 PRO 59 HB2 -0.79 0.06 -0.11 -0.04 2.28 1.40 1qo6A19 PRO 59 HB3 -2.10 -0.06 -0.05 -0.04 2.02 -0.23 1qo6A19 PRO 59 HG2 -0.40 0.04 0.11 -0.04 2.03 1.73 1qo6A19 PRO 59 HG3 -1.07 0.01 0.06 -0.04 2.03 0.99 1qo6A19 PRO 59 HD2 -0.18 0.10 0.25 -0.04 3.68 3.81 1qo6A19 PRO 59 HD3 -0.30 0.07 0.21 -0.04 3.65 3.59 1qo6A19 PHE 60 H -0.86 0.32 0.31 -0.55 8.34 7.56 1qo6A19 PHE 60 HA 0.01 0.25 0.98 -0.75 4.62 5.11 1qo6A19 PHE 60 HB2 0.05 -0.12 0.25 -0.04 3.15 3.30 1qo6A19 PHE 60 HB3 0.02 0.34 0.16 -0.04 3.06 3.54 1qo6A19 PHE 60 HD2 -0.02 0.09 -0.46 -0.04 7.28 6.85 1qo6A19 PHE 60 HE2 -0.49 -0.05 -0.13 -0.04 7.38 6.66 1qo6A19 PHE 60 HZ -0.60 0.13 -0.03 -0.04 7.32 6.77 1qo6A19 THR 61 H 0.37 0.19 0.23 -0.55 8.28 8.52 1qo6A19 THR 61 HA 0.27 0.41 1.17 -0.75 4.39 5.49 1qo6A19 THR 61 HB 0.20 -0.12 0.07 -0.04 4.32 4.44 1qo6A19 THR 61 HG23 0.12 -0.03 -0.10 -0.04 1.22 1.16 1qo6A19 TYR 62 H 0.57 0.46 -0.02 -0.55 8.29 8.75 1qo6A19 TYR 62 HA 0.21 0.12 0.79 -0.75 4.56 4.92 1qo6A19 TYR 62 HB2 0.04 0.05 -0.24 -0.04 3.06 2.87 1qo6A19 TYR 62 HB3 -0.09 0.00 -0.10 -0.04 2.98 2.76 1qo6A19 TYR 62 HD2 -0.02 -0.00 -0.11 -0.04 7.15 6.98 1qo6A19 TYR 62 HE2 0.22 0.03 -0.26 -0.04 6.85 6.80 1qo6A19 ASN 63 H -0.21 0.22 0.09 -0.55 8.53 8.08 1qo6A19 ASN 63 HA -0.21 0.07 0.33 -0.75 4.76 4.20 1qo6A19 ASN 63 HB2 -0.55 -0.06 -0.36 -0.04 2.88 1.87 1qo6A19 ASN 63 HB3 -0.00 0.08 0.18 -0.04 2.79 3.01 1qo6A19 ASN 63 HD21 -0.03 0.01 0.07 -0.04 7.03 7.04 1qo6A19 ASN 63 HD22 -0.03 0.00 0.25 -0.04 7.74 7.92 1qo6A19 GLY 64 H 0.09 -0.03 -0.71 -0.55 8.43 7.23 1qo6A19 GLY 64 HA2 0.02 0.23 0.82 -0.51 4.01 4.57 1qo6A19 GLY 64 HA3 0.05 -0.00 0.25 -0.51 4.01 3.80 1qo6A19 ARG 65 H 0.11 0.28 -0.30 -0.55 8.46 7.99 1qo6A19 ARG 65 HA -0.04 0.24 0.79 -0.75 4.34 4.57 1qo6A19 ARG 65 HB2 -0.25 -0.05 0.21 -0.04 1.90 1.77 1qo6A19 ARG 65 HB3 -0.07 0.02 0.01 -0.04 1.80 1.72 1qo6A19 ARG 65 HG2 0.20 0.24 0.02 -0.04 1.67 2.09 1qo6A19 ARG 65 HG3 -1.27 0.08 -0.04 -0.04 1.67 0.40 1qo6A19 ARG 65 HD2 -0.21 -0.04 -0.01 -0.04 3.22 2.92 1qo6A19 ARG 65 HD3 -0.14 -0.01 0.02 -0.04 3.22 3.05 1qo6A19 THR 66 H -0.38 0.21 0.21 -0.55 8.28 7.77 1qo6A19 THR 66 HA 0.01 0.34 1.08 -0.75 4.39 5.07 1qo6A19 THR 66 HB -0.04 -0.05 -0.05 -0.04 4.32 4.14 1qo6A19 THR 66 HG23 -0.11 -0.06 -0.07 -0.04 1.22 0.94 1qo6A19 PHE 67 H -0.23 0.48 0.21 -0.55 8.34 8.24 1qo6A19 PHE 67 HA -0.15 0.14 0.84 -0.75 4.62 4.69 1qo6A19 PHE 67 HB2 -1.10 -0.06 0.10 -0.04 3.15 2.05 1qo6A19 PHE 67 HB3 -0.35 0.19 0.10 -0.04 3.06 2.96 1qo6A19 PHE 67 HD2 -0.18 0.03 -0.16 -0.04 7.28 6.93 1qo6A19 PHE 67 HE2 0.09 -0.04 -0.08 -0.04 7.38 7.31 1qo6A19 PHE 67 HZ 0.14 0.07 -0.08 -0.04 7.32 7.41 1qo6A19 TYR 68 H 0.17 0.23 0.12 -0.55 8.29 8.27 1qo6A19 TYR 68 HA -0.16 0.03 0.65 -0.75 4.56 4.33 1qo6A19 TYR 68 HB2 -0.12 0.02 0.13 -0.04 3.06 3.05 1qo6A19 TYR 68 HB3 -0.08 0.04 0.18 -0.04 2.98 3.09 1qo6A19 TYR 68 HD2 -0.11 -0.06 -0.06 -0.04 7.15 6.87 1qo6A19 TYR 68 HE2 -0.05 0.01 -0.10 -0.04 6.85 6.67 1qo6A19 SER 69 H -0.12 0.12 -0.59 -0.55 8.46 7.32 1qo6A19 SER 69 HA 0.01 0.01 0.37 -0.75 4.49 4.13 1qo6A19 SER 69 HB2 -0.01 -0.06 -0.14 -0.04 3.95 3.69 1qo6A19 SER 69 HB3 -0.01 -0.19 0.12 -0.04 3.93 3.82 1qo6A19 CYS 70 H -0.01 0.09 0.07 -0.55 8.50 8.10 1qo6A19 CYS 70 HA -0.17 0.16 0.21 -0.75 4.58 4.03 1qo6A19 CYS 70 HB2 -0.04 0.02 -0.07 -0.04 2.97 2.83 1qo6A19 CYS 70 HB3 -0.09 -0.14 -0.05 -0.04 2.97 2.64 1qo6A19 THR 71 H -0.53 0.17 0.37 -0.55 8.28 7.74 1qo6A19 THR 71 HA -0.18 0.11 0.42 -0.75 4.39 3.99 1qo6A19 THR 71 HB -0.20 0.33 -0.04 -0.04 4.32 4.36 1qo6A19 THR 71 HG23 -1.33 0.02 -0.13 -0.04 1.22 -0.27 1qo6A19 THR 72 H -0.08 0.23 0.10 -0.55 8.28 7.99 1qo6A19 THR 72 HA 0.22 0.29 0.94 -0.75 4.39 5.09 1qo6A19 THR 72 HB 0.05 -0.05 0.09 -0.04 4.32 4.37 1qo6A19 THR 72 HG23 0.05 -0.01 -0.63 -0.04 1.22 0.59 1qo6A19 GLU 73 H -0.01 0.11 -0.05 -0.55 8.60 8.10 1qo6A19 GLU 73 HA 0.16 0.17 0.42 -0.75 4.29 4.29 1qo6A19 GLU 73 HB2 0.15 -0.04 0.04 -0.04 2.09 2.20 1qo6A19 GLU 73 HB3 0.34 0.06 -0.00 -0.04 1.99 2.35 1qo6A19 GLU 73 HG2 0.16 -0.05 0.02 -0.04 2.34 2.43 1qo6A19 GLU 73 HG3 0.38 0.03 0.01 -0.04 2.34 2.73 1qo6A19 GLY 74 H 0.59 -0.06 -0.70 -0.55 8.43 7.71 1qo6A19 GLY 74 HA2 0.14 -0.02 0.18 -0.51 4.01 3.80 1qo6A19 GLY 74 HA3 0.34 0.20 0.70 -0.51 4.01 4.74 1qo6A19 ARG 75 H 0.20 0.35 -0.17 -0.55 8.46 8.28 1qo6A19 ARG 75 HA 0.04 0.23 0.87 -0.75 4.34 4.73 1qo6A19 ARG 75 HB2 -0.07 -0.24 0.16 -0.04 1.90 1.70 1qo6A19 ARG 75 HB3 0.06 0.11 -0.01 -0.04 1.80 1.92 1qo6A19 ARG 75 HG2 0.11 0.22 0.15 -0.04 1.67 2.10 1qo6A19 ARG 75 HG3 -0.09 -0.37 0.13 -0.04 1.67 1.31 1qo6A19 ARG 75 HD2 0.59 -0.07 0.12 -0.04 3.22 3.82 1qo6A19 ARG 75 HD3 0.44 0.14 0.10 -0.04 3.22 3.87 1qo6A19 GLN 76 H -0.01 0.14 0.12 -0.55 8.47 8.18 1qo6A19 GLN 76 HA -0.00 0.28 0.85 -0.75 4.36 4.74 1qo6A19 GLN 76 HB2 0.01 0.04 0.15 -0.04 2.15 2.31 1qo6A19 GLN 76 HB3 0.02 0.03 -0.06 -0.04 2.02 1.97 1qo6A19 GLN 76 HG2 0.01 -0.06 0.00 -0.04 2.40 2.31 1qo6A19 GLN 76 HG3 -0.00 0.03 -0.14 -0.04 2.39 2.23 1qo6A19 GLN 76 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1qo6A19 GLN 76 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 1qo6A19 ASP 77 H -0.16 -0.07 -0.11 -0.55 8.40 7.51 1qo6A19 ASP 77 HA -0.08 0.27 0.87 -0.75 4.63 4.94 1qo6A19 ASP 77 HB2 -0.20 -0.04 0.09 -0.04 2.71 2.52 1qo6A19 ASP 77 HB3 -0.93 -0.14 0.12 -0.04 2.70 1.72 1qo6A19 GLY 78 H -0.65 -0.12 0.13 -0.55 8.43 7.24 1qo6A19 GLY 78 HA2 -0.07 0.19 0.59 -0.51 4.01 4.22 1qo6A19 GLY 78 HA3 -0.08 0.07 0.18 -0.51 4.01 3.67 1qo6A19 HIS 79 H -0.35 -0.06 0.16 -0.55 8.41 7.61 1qo6A19 HIS 79 HA -0.00 0.24 0.97 -0.75 4.63 5.09 1qo6A19 HIS 79 HB2 -0.05 -0.01 0.09 -0.04 3.26 3.25 1qo6A19 HIS 79 HB3 -0.49 0.08 0.09 -0.04 3.20 2.83 1qo6A19 HIS 79 HD2 -0.05 0.16 -0.32 -0.04 6.97 6.71 1qo6A19 HIS 79 HE1 0.00 0.05 0.02 -0.04 7.75 7.78 1qo6A19 LEU 80 H 0.15 0.29 0.19 -0.55 8.37 8.45 1qo6A19 LEU 80 HA 0.04 0.13 0.36 -0.75 4.35 4.12 1qo6A19 LEU 80 HB2 0.09 0.18 0.07 -0.04 1.64 1.94 1qo6A19 LEU 80 HB3 0.01 -0.06 -0.10 -0.04 1.64 1.45 1qo6A19 LEU 80 HG -0.02 -0.06 -0.22 -0.04 1.64 1.29 1qo6A19 LEU 80 HD13 0.05 0.01 -0.16 -0.04 0.93 0.79 1qo6A19 LEU 80 HD23 0.02 0.01 -0.19 -0.04 0.89 0.69 1qo6A19 TRP 81 H -0.33 0.36 0.43 -0.55 7.97 7.88 1qo6A19 TRP 81 HA -0.01 0.24 0.84 -0.75 4.62 4.94 1qo6A19 TRP 81 HB2 -0.50 -0.05 -0.15 -0.04 3.23 2.49 1qo6A19 TRP 81 HB3 -0.11 0.01 -0.27 -0.04 3.23 2.81 1qo6A19 TRP 81 HD1 -0.06 0.21 0.11 -0.04 7.22 7.44 1qo6A19 TRP 81 HE1 -0.24 -0.45 -0.11 -0.04 10.20 9.35 1qo6A19 TRP 81 HE3 -0.50 0.09 -0.44 -0.04 7.59 6.70 1qo6A19 TRP 81 HZ2 -1.14 -0.02 -0.19 -0.04 7.44 6.05 1qo6A19 TRP 81 HZ3 -1.13 -0.00 -0.25 -0.04 7.13 5.70 1qo6A19 TRP 81 HH2 -2.37 -0.01 -0.16 -0.04 7.19 4.61 1qo6A19 CYS 82 H 0.16 0.97 0.39 -0.55 8.50 9.48 1qo6A19 CYS 82 HA -0.30 0.20 0.81 -0.75 4.58 4.54 1qo6A19 CYS 82 HB2 0.05 -0.11 0.10 -0.04 2.97 2.96 1qo6A19 CYS 82 HB3 0.01 -0.02 -0.13 -0.04 2.97 2.79 1qo6A19 SER 83 H -0.51 0.12 0.10 -0.55 8.46 7.63 1qo6A19 SER 83 HA -0.00 0.18 0.99 -0.75 4.49 4.90 1qo6A19 SER 83 HB2 -0.62 -0.03 0.03 -0.04 3.95 3.28 1qo6A19 SER 83 HB3 -0.61 0.02 0.10 -0.04 3.93 3.39 1qo6A19 THR 84 H 0.02 0.48 0.20 -0.55 8.28 8.44 1qo6A19 THR 84 HA 0.01 0.31 0.26 -0.75 4.39 4.21 1qo6A19 THR 84 HB -0.01 0.04 -0.05 -0.04 4.32 4.26 1qo6A19 THR 84 HG23 -0.03 -0.05 -0.29 -0.04 1.22 0.81 1qo6A19 THR 85 H 0.02 0.09 -0.29 -0.55 8.28 7.55 1qo6A19 THR 85 HA 0.03 0.20 0.50 -0.75 4.39 4.37 1qo6A19 THR 85 HB 0.01 0.04 -0.37 -0.04 4.32 3.96 1qo6A19 THR 85 HG23 0.02 -0.06 -0.33 -0.04 1.22 0.81 1qo6A19 SER 86 H 0.05 0.17 0.07 -0.55 8.46 8.20 1qo6A19 SER 86 HA 0.11 0.19 0.41 -0.75 4.49 4.45 1qo6A19 SER 86 HB2 0.06 -0.03 0.09 -0.04 3.95 4.03 1qo6A19 SER 86 HB3 0.07 0.11 0.10 -0.04 3.93 4.17 1qo6A19 ASN 87 H 0.05 0.13 -0.02 -0.55 8.53 8.14 1qo6A19 ASN 87 HA 0.09 0.06 0.45 -0.75 4.76 4.61 1qo6A19 ASN 87 HB2 0.03 0.05 0.16 -0.04 2.88 3.08 1qo6A19 ASN 87 HB3 0.02 -0.07 0.20 -0.04 2.79 2.91 1qo6A19 ASN 87 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1qo6A19 ASN 87 HD22 0.02 0.07 -0.00 -0.04 7.74 7.78 1qo6A19 TYR 88 H 0.21 0.52 0.56 -0.55 8.29 9.03 1qo6A19 TYR 88 HA -0.00 0.04 0.62 -0.75 4.56 4.47 1qo6A19 TYR 88 HB2 -0.05 0.13 0.14 -0.04 3.06 3.23 1qo6A19 TYR 88 HB3 0.08 0.08 0.25 -0.04 2.98 3.34 1qo6A19 TYR 88 HD2 0.06 0.06 -0.16 -0.04 7.15 7.07 1qo6A19 TYR 88 HE2 0.14 -0.01 -0.21 -0.04 6.85 6.72 1qo6A19 GLU 89 H 0.21 0.14 0.11 -0.55 8.60 8.51 1qo6A19 GLU 89 HA 0.05 0.12 0.40 -0.75 4.29 4.11 1qo6A19 GLU 89 HB2 0.11 -0.04 0.09 -0.04 2.09 2.21 1qo6A19 GLU 89 HB3 0.07 0.07 0.04 -0.04 1.99 2.13 1qo6A19 GLU 89 HG2 0.30 0.01 0.09 -0.04 2.34 2.70 1qo6A19 GLU 89 HG3 0.15 0.03 0.04 -0.04 2.34 2.51 1qo6A19 GLN 90 H -0.01 -0.10 -0.81 -0.55 8.47 7.00 1qo6A19 GLN 90 HA -0.03 0.23 0.78 -0.75 4.36 4.59 1qo6A19 GLN 90 HB2 0.00 0.01 -0.03 -0.04 2.15 2.09 1qo6A19 GLN 90 HB3 0.00 -0.08 0.02 -0.04 2.02 1.92 1qo6A19 GLN 90 HG2 -0.01 -0.03 -0.05 -0.04 2.40 2.27 1qo6A19 GLN 90 HG3 -0.02 0.06 -0.35 -0.04 2.39 2.03 1qo6A19 GLN 90 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.83 1qo6A19 GLN 90 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.61 1qo6A19 ASP 91 H -0.06 0.31 0.03 -0.55 8.40 8.13 1qo6A19 ASP 91 HA -0.08 0.12 0.53 -0.75 4.63 4.45 1qo6A19 ASP 91 HB2 -0.07 -0.03 0.11 -0.04 2.71 2.68 1qo6A19 ASP 91 HB3 -0.07 -0.00 0.02 -0.04 2.70 2.61 1qo6A19 GLN 92 H -0.33 0.34 -0.01 -0.55 8.47 7.93 1qo6A19 GLN 92 HA -1.10 0.03 0.30 -0.75 4.36 2.84 1qo6A19 GLN 92 HB2 -0.21 0.16 -0.29 -0.04 2.15 1.77 1qo6A19 GLN 92 HB3 -0.27 -0.09 0.16 -0.04 2.02 1.77 1qo6A19 GLN 92 HG2 -0.32 0.11 -0.17 -0.04 2.40 1.98 1qo6A19 GLN 92 HG3 -0.15 0.05 -0.20 -0.04 2.39 2.05 1qo6A19 GLN 92 HE21 -0.79 0.03 -0.03 -0.04 6.97 6.13 1qo6A19 GLN 92 HE22 0.01 -0.06 -0.03 -0.04 7.69 7.57 1qo6A19 LYS 93 H -0.22 0.06 -0.18 -0.55 8.42 7.53 1qo6A19 LYS 93 HA -0.23 0.18 0.92 -0.75 4.32 4.44 1qo6A19 LYS 93 HB2 -0.14 0.07 -0.04 -0.04 1.87 1.71 1qo6A19 LYS 93 HB3 -0.12 0.16 -0.22 -0.04 1.79 1.57 1qo6A19 LYS 93 HG2 -0.04 -0.13 -0.16 -0.04 1.46 1.08 1qo6A19 LYS 93 HG3 -0.06 0.07 -0.11 -0.04 1.46 1.33 1qo6A19 LYS 93 HD2 -0.04 0.06 -0.10 -0.04 1.69 1.58 1qo6A19 LYS 93 HD3 -0.07 -0.06 -0.06 -0.04 1.68 1.44 1qo6A19 LYS 93 HE2 0.02 -0.23 0.13 -0.04 2.99 2.87 1qo6A19 LYS 93 HE3 0.02 0.07 -0.12 -0.04 2.99 2.92 1qo6A19 TYR 94 H -0.45 0.20 0.12 -0.55 8.29 7.60 1qo6A19 TYR 94 HA 0.00 0.12 1.13 -0.75 4.56 5.07 1qo6A19 TYR 94 HB2 0.20 0.17 0.04 -0.04 3.06 3.43 1qo6A19 TYR 94 HB3 0.06 -0.03 -0.19 -0.04 2.98 2.77 1qo6A19 TYR 94 HD2 -0.35 0.01 -0.36 -0.04 7.15 6.41 1qo6A19 TYR 94 HE2 -1.01 0.00 -0.09 -0.04 6.85 5.72 1qo6A19 SER 95 H 0.24 0.94 0.36 -0.55 8.46 9.45 1qo6A19 SER 95 HA -0.08 -0.05 0.97 -0.75 4.49 4.58 1qo6A19 SER 95 HB2 0.02 0.20 0.00 -0.04 3.95 4.13 1qo6A19 SER 95 HB3 -0.02 -0.15 0.06 -0.04 3.93 3.78 1qo6A19 PHE 96 H -0.08 0.15 0.12 -0.55 8.34 7.98 1qo6A19 PHE 96 HA 0.06 0.22 0.77 -0.75 4.62 4.91 1qo6A19 PHE 96 HB2 -0.58 0.31 0.17 -0.04 3.15 3.01 1qo6A19 PHE 96 HB3 -0.73 0.01 0.20 -0.04 3.06 2.50 1qo6A19 PHE 96 HD2 0.11 0.16 -0.09 -0.04 7.28 7.42 1qo6A19 PHE 96 HE2 0.09 0.02 -0.02 -0.04 7.38 7.43 1qo6A19 PHE 96 HZ 0.13 0.02 -0.02 -0.04 7.32 7.41 1qo6A19 CYS 97 H 0.01 0.51 0.33 -0.55 8.50 8.80 1qo6A19 CYS 97 HA -0.01 0.20 0.74 -0.75 4.58 4.75 1qo6A19 CYS 97 HB2 0.05 -0.11 -0.19 -0.04 2.97 2.69 1qo6A19 CYS 97 HB3 0.05 0.09 -0.04 -0.04 2.97 3.02 1qo6A19 THR 98 H 0.16 0.17 -0.13 -0.55 8.28 7.94 1qo6A19 THR 98 HA 0.41 0.10 0.37 -0.75 4.39 4.51 1qo6A19 THR 98 HB 0.10 0.08 0.03 -0.04 4.32 4.49 1qo6A19 THR 98 HG23 0.14 0.02 -0.06 -0.04 1.22 1.27 1qo6A19 ASP 99 H 0.10 0.06 0.03 -0.55 8.40 8.05 1qo6A19 ASP 99 HA 0.07 0.01 0.38 -0.75 4.63 4.35 1qo6A19 ASP 99 HB2 0.10 0.04 -0.61 -0.04 2.71 2.19 1qo6A19 ASP 99 HB3 0.08 0.12 0.11 -0.04 2.70 2.96 1qo6A19 HIS 100 H 0.20 0.72 0.20 -0.55 8.41 8.98 1qo6A19 HIS 100 HA 0.04 0.05 0.32 -0.75 4.63 4.28 1qo6A19 HIS 100 HB2 0.03 -0.11 -0.46 -0.04 3.26 2.69 1qo6A19 HIS 100 HB3 0.02 0.06 -0.01 -0.04 3.20 3.22 1qo6A19 HIS 100 HD2 0.00 0.06 0.02 -0.04 6.97 7.01 1qo6A19 HIS 100 HE1 -0.03 -0.01 0.00 -0.04 7.75 7.67 1qo6A19 THR 101 H -0.14 0.14 0.06 -0.55 8.28 7.79 1qo6A19 THR 101 HA 0.01 0.29 0.75 -0.75 4.39 4.68 1qo6A19 THR 101 HB -0.05 0.04 -0.07 -0.04 4.32 4.19 1qo6A19 THR 101 HG23 -0.11 0.00 0.05 -0.04 1.22 1.12