============================================================================= 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 54.508 16.581 -35.509 -99.200 -91.000 HIS 3 0.900 47.587 8.519 -41.550 -99.200 -91.000 TYR 12 0.840 43.285 6.903 -32.990 -99.200 -91.000 TRP 18 1.040 41.299 8.093 -29.865 -99.200 -91.000 TRP6 18 1.020 43.036 9.380 -30.810 -99.200 -91.000 TYR 47 0.840 24.336 29.033 -27.441 -99.200 -91.000 PHE 60 1.000 23.797 13.166 -28.398 -99.200 -91.000 TYR 62 0.840 18.835 13.014 -34.428 -99.200 -91.000 PHE 67 1.000 24.745 12.202 -33.324 -99.200 -91.000 TYR 68 0.840 31.757 8.797 -27.419 -99.200 -91.000 HIS 79 0.900 21.075 28.273 -34.559 -99.200 -91.000 TRP 81 1.040 21.237 19.242 -32.346 -99.200 -91.000 TRP6 81 1.020 20.869 17.107 -31.412 -99.200 -91.000 TYR 88 0.840 16.754 14.216 -29.310 -99.200 -91.000 TYR 94 0.840 17.629 20.558 -29.983 -99.200 -91.000 PHE 96 1.000 20.109 25.619 -30.671 -99.200 -91.000 HIS 100 0.900 35.217 22.932 -31.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qo6A42 TYR 1 HA 0.03 -0.14 0.19 -0.75 4.56 3.89 1qo6A42 TYR 1 HB2 0.03 0.17 0.01 -0.04 3.06 3.23 1qo6A42 TYR 1 HB3 0.04 -0.04 -0.08 -0.04 2.98 2.86 1qo6A42 TYR 1 HD2 0.02 0.01 0.04 -0.04 7.15 7.19 1qo6A42 TYR 1 HE2 0.02 -0.06 0.04 -0.04 6.85 6.81 1qo6A42 GLY 2 H 0.16 0.02 0.03 -0.55 8.43 8.10 1qo6A42 GLY 2 HA2 0.13 -0.11 0.43 -0.51 4.01 3.96 1qo6A42 GLY 2 HA3 0.11 0.18 0.71 -0.51 4.01 4.50 1qo6A42 HIS 3 H 0.26 0.05 0.15 -0.55 8.41 8.33 1qo6A42 HIS 3 HA 0.07 -0.21 0.57 -0.75 4.63 4.31 1qo6A42 HIS 3 HB2 0.03 -0.10 0.13 -0.04 3.26 3.29 1qo6A42 HIS 3 HB3 0.04 0.25 0.06 -0.04 3.20 3.50 1qo6A42 HIS 3 HD2 0.00 0.24 -0.12 -0.04 6.97 7.05 1qo6A42 HIS 3 HE1 0.02 0.00 0.00 -0.04 7.75 7.73 1qo6A42 CYS 4 H 0.12 0.42 -0.37 -0.55 8.50 8.12 1qo6A42 CYS 4 HA 0.12 0.23 0.78 -0.75 4.58 4.95 1qo6A42 CYS 4 HB2 0.28 -0.03 -0.14 -0.04 2.97 3.04 1qo6A42 CYS 4 HB3 0.15 0.13 -0.15 -0.04 2.97 3.05 1qo6A42 VAL 5 H 0.11 0.27 0.13 -0.55 8.24 8.19 1qo6A42 VAL 5 HA -0.04 0.35 0.74 -0.75 4.13 4.42 1qo6A42 VAL 5 HB -0.05 -0.16 -0.01 -0.04 2.12 1.86 1qo6A42 VAL 5 HG13 0.02 0.08 -0.36 -0.04 0.97 0.67 1qo6A42 VAL 5 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.75 1qo6A42 THR 6 H -0.10 0.13 0.10 -0.55 8.28 7.86 1qo6A42 THR 6 HA 0.04 0.16 0.73 -0.75 4.39 4.56 1qo6A42 THR 6 HB 0.11 0.08 -0.18 -0.04 4.32 4.29 1qo6A42 THR 6 HG23 -0.17 0.02 0.00 -0.04 1.22 1.03 1qo6A42 ASP 7 H 0.01 0.24 0.07 -0.55 8.40 8.17 1qo6A42 ASP 7 HA -0.00 0.08 0.30 -0.75 4.63 4.25 1qo6A42 ASP 7 HB2 -0.02 0.24 -0.10 -0.04 2.71 2.79 1qo6A42 ASP 7 HB3 -0.02 0.05 0.14 -0.04 2.70 2.84 1qo6A42 SER 8 H -0.04 -0.11 -0.69 -0.55 8.46 7.07 1qo6A42 SER 8 HA -0.06 -0.03 0.16 -0.75 4.49 3.81 1qo6A42 SER 8 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.95 1qo6A42 SER 8 HB3 -0.02 -0.07 -0.35 -0.04 3.93 3.44 1qo6A42 GLY 9 H -0.11 0.05 -0.15 -0.55 8.43 7.67 1qo6A42 GLY 9 HA2 -0.10 0.07 0.22 -0.51 4.01 3.69 1qo6A42 GLY 9 HA3 -0.10 0.25 0.87 -0.51 4.01 4.52 1qo6A42 VAL 10 H -0.24 -0.15 0.01 -0.55 8.24 7.31 1qo6A42 VAL 10 HA -0.39 0.19 0.65 -0.75 4.13 3.83 1qo6A42 VAL 10 HB -1.48 -0.09 0.09 -0.04 2.12 0.60 1qo6A42 VAL 10 HG13 -0.79 0.03 -0.03 -0.04 0.97 0.14 1qo6A42 VAL 10 HG23 -0.32 0.08 -0.30 -0.04 0.95 0.36 1qo6A42 VAL 11 H -0.26 0.21 -0.01 -0.55 8.24 7.63 1qo6A42 VAL 11 HA -0.11 0.09 0.58 -0.75 4.13 3.93 1qo6A42 VAL 11 HB -0.08 -0.00 0.20 -0.04 2.12 2.19 1qo6A42 VAL 11 HG13 0.04 0.06 -0.02 -0.04 0.97 1.01 1qo6A42 VAL 11 HG23 -0.08 -0.02 -0.03 -0.04 0.95 0.77 1qo6A42 TYR 12 H -0.19 0.36 0.35 -0.55 8.29 8.26 1qo6A42 TYR 12 HA -0.04 0.09 0.38 -0.75 4.56 4.24 1qo6A42 TYR 12 HB2 -0.04 -0.09 -0.20 -0.04 3.06 2.69 1qo6A42 TYR 12 HB3 0.14 -0.12 0.07 -0.04 2.98 3.02 1qo6A42 TYR 12 HD2 -0.39 -0.01 -0.15 -0.04 7.15 6.56 1qo6A42 TYR 12 HE2 -0.92 0.01 -0.10 -0.04 6.85 5.80 1qo6A42 SER 13 H 0.15 0.17 0.18 -0.55 8.46 8.41 1qo6A42 SER 13 HA -0.48 0.04 1.00 -0.75 4.49 4.30 1qo6A42 SER 13 HB2 -0.13 0.02 0.00 -0.04 3.95 3.79 1qo6A42 SER 13 HB3 -0.42 0.08 -0.06 -0.04 3.93 3.49 1qo6A42 VAL 14 H -0.12 0.19 0.05 -0.55 8.24 7.81 1qo6A42 VAL 14 HA 0.03 0.05 0.34 -0.75 4.13 3.79 1qo6A42 VAL 14 HB 0.04 0.41 0.20 -0.04 2.12 2.73 1qo6A42 VAL 14 HG13 -0.02 -0.07 0.05 -0.04 0.97 0.90 1qo6A42 VAL 14 HG23 0.02 0.03 0.07 -0.04 0.95 1.04 1qo6A42 GLY 15 H 0.02 0.00 0.43 -0.55 8.43 8.34 1qo6A42 GLY 15 HA2 -0.01 0.13 0.87 -0.51 4.01 4.49 1qo6A42 GLY 15 HA3 -0.02 -0.10 0.48 -0.51 4.01 3.86 1qo6A42 MET 16 H 0.06 -0.10 0.36 -0.55 8.47 8.25 1qo6A42 MET 16 HA 0.05 0.22 0.92 -0.75 4.52 4.95 1qo6A42 MET 16 HB2 0.10 0.01 0.19 -0.04 2.15 2.40 1qo6A42 MET 16 HB3 0.28 -0.17 0.21 -0.04 2.03 2.30 1qo6A42 MET 16 HG2 0.43 -0.03 0.01 -0.04 2.63 3.00 1qo6A42 MET 16 HG3 0.16 0.11 0.20 -0.04 2.56 2.99 1qo6A42 MET 16 HE3 0.09 -0.04 0.01 -0.04 2.10 2.12 1qo6A42 GLN 17 H -0.02 -0.22 0.18 -0.55 8.47 7.87 1qo6A42 GLN 17 HA -0.38 -0.03 0.57 -0.75 4.36 3.76 1qo6A42 GLN 17 HB2 -0.07 0.11 -0.47 -0.04 2.15 1.68 1qo6A42 GLN 17 HB3 -0.14 0.03 0.05 -0.04 2.02 1.92 1qo6A42 GLN 17 HG2 -0.25 0.04 0.09 -0.04 2.40 2.24 1qo6A42 GLN 17 HG3 -0.15 -0.08 -0.02 -0.04 2.39 2.11 1qo6A42 GLN 17 HE21 -0.16 0.02 -0.01 -0.04 6.97 6.78 1qo6A42 GLN 17 HE22 -0.09 -0.01 -0.05 -0.04 7.69 7.51 1qo6A42 TRP 18 H -0.55 0.50 0.38 -0.55 7.97 7.75 1qo6A42 TRP 18 HA -0.15 0.11 0.43 -0.75 4.62 4.26 1qo6A42 TRP 18 HB2 0.03 -0.04 0.16 -0.04 3.23 3.34 1qo6A42 TRP 18 HB3 -0.19 0.21 -0.25 -0.04 3.23 2.96 1qo6A42 TRP 18 HD1 -0.06 0.29 -0.54 -0.04 7.22 6.87 1qo6A42 TRP 18 HE1 -0.06 -0.03 -0.31 -0.04 10.20 9.76 1qo6A42 TRP 18 HE3 -1.25 0.07 -0.39 -0.04 7.59 5.98 1qo6A42 TRP 18 HZ2 -0.10 0.01 -0.25 -0.04 7.44 7.06 1qo6A42 TRP 18 HZ3 -0.50 -0.08 -0.16 -0.04 7.13 6.36 1qo6A42 TRP 18 HH2 -0.16 0.02 -0.29 -0.04 7.19 6.72 1qo6A42 LEU 19 H 0.26 0.19 0.18 -0.55 8.37 8.45 1qo6A42 LEU 19 HA -0.20 0.14 1.05 -0.75 4.35 4.59 1qo6A42 LEU 19 HB2 -0.02 -0.02 0.15 -0.04 1.64 1.72 1qo6A42 LEU 19 HB3 -0.03 0.04 -0.02 -0.04 1.64 1.60 1qo6A42 LEU 19 HG -0.47 0.03 0.00 -0.04 1.64 1.16 1qo6A42 LEU 19 HD13 -1.36 0.03 -0.08 -0.04 0.93 -0.52 1qo6A42 LEU 19 HD23 -0.38 -0.01 -0.03 -0.04 0.89 0.43 1qo6A42 LYS 20 H -0.01 0.80 0.44 -0.55 8.42 9.10 1qo6A42 LYS 20 HA 0.22 0.17 0.91 -0.75 4.32 4.88 1qo6A42 LYS 20 HB2 0.14 -0.05 -0.31 -0.04 1.87 1.61 1qo6A42 LYS 20 HB3 0.05 -0.11 -0.32 -0.04 1.79 1.37 1qo6A42 LYS 20 HG2 0.17 -0.03 -0.22 -0.04 1.46 1.34 1qo6A42 LYS 20 HG3 0.12 0.00 -0.25 -0.04 1.46 1.30 1qo6A42 LYS 20 HD2 0.52 0.07 -0.11 -0.04 1.69 2.12 1qo6A42 LYS 20 HD3 0.33 -0.03 -0.14 -0.04 1.68 1.80 1qo6A42 LYS 20 HE2 0.11 0.01 -0.06 -0.04 2.99 3.01 1qo6A42 LYS 20 HE3 0.12 -0.13 0.04 -0.04 2.99 2.98 1qo6A42 THR 21 H 0.10 0.29 0.10 -0.55 8.28 8.22 1qo6A42 THR 21 HA 0.06 0.02 0.96 -0.75 4.39 4.67 1qo6A42 THR 21 HB 0.05 -0.01 -0.06 -0.04 4.32 4.26 1qo6A42 THR 21 HG23 0.06 0.09 0.10 -0.04 1.22 1.44 1qo6A42 GLN 22 H 0.04 0.08 0.04 -0.55 8.47 8.09 1qo6A42 GLN 22 HA 0.04 0.18 0.55 -0.75 4.36 4.37 1qo6A42 GLN 22 HB2 0.03 -0.07 -0.04 -0.04 2.15 2.03 1qo6A42 GLN 22 HB3 0.03 0.09 0.01 -0.04 2.02 2.10 1qo6A42 GLN 22 HG2 0.04 -0.06 -0.15 -0.04 2.40 2.19 1qo6A42 GLN 22 HG3 0.03 -0.03 -0.06 -0.04 2.39 2.28 1qo6A42 GLN 22 HE21 0.03 0.03 -0.06 -0.04 6.97 6.93 1qo6A42 GLN 22 HE22 0.02 0.02 -0.06 -0.04 7.69 7.64 1qo6A42 GLY 23 H 0.03 -0.17 0.03 -0.55 8.43 7.78 1qo6A42 GLY 23 HA2 0.02 0.28 0.93 -0.51 4.01 4.73 1qo6A42 GLY 23 HA3 0.02 0.07 0.21 -0.51 4.01 3.80 1qo6A42 ASN 24 H 0.03 -0.09 0.19 -0.55 8.53 8.12 1qo6A42 ASN 24 HA 0.02 0.12 0.41 -0.75 4.76 4.56 1qo6A42 ASN 24 HB2 0.02 0.02 -0.51 -0.04 2.88 2.36 1qo6A42 ASN 24 HB3 0.02 -0.03 -0.11 -0.04 2.79 2.63 1qo6A42 ASN 24 HD21 0.02 -0.02 0.18 -0.04 7.03 7.16 1qo6A42 ASN 24 HD22 0.01 -0.00 0.07 -0.04 7.74 7.78 1qo6A42 LYS 25 H 0.03 -0.17 0.16 -0.55 8.42 7.89 1qo6A42 LYS 25 HA 0.02 0.32 0.87 -0.75 4.32 4.78 1qo6A42 LYS 25 HB2 0.02 0.03 0.23 -0.04 1.87 2.11 1qo6A42 LYS 25 HB3 0.02 0.08 -0.08 -0.04 1.79 1.77 1qo6A42 LYS 25 HG2 0.03 -0.19 -0.11 -0.04 1.46 1.15 1qo6A42 LYS 25 HG3 0.02 0.07 -0.02 -0.04 1.46 1.49 1qo6A42 LYS 25 HD2 0.02 0.05 -0.08 -0.04 1.69 1.64 1qo6A42 LYS 25 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.56 1qo6A42 LYS 25 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.86 1qo6A42 LYS 25 HE3 0.01 0.06 -0.02 -0.04 2.99 3.00 1qo6A42 GLN 26 H 0.03 0.24 0.23 -0.55 8.47 8.42 1qo6A42 GLN 26 HA 0.07 0.14 1.06 -0.75 4.36 4.87 1qo6A42 GLN 26 HB2 0.05 0.02 0.17 -0.04 2.15 2.35 1qo6A42 GLN 26 HB3 0.13 0.09 0.04 -0.04 2.02 2.23 1qo6A42 GLN 26 HG2 0.11 0.02 0.01 -0.04 2.40 2.51 1qo6A42 GLN 26 HG3 0.06 0.08 -0.23 -0.04 2.39 2.25 1qo6A42 GLN 26 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 1qo6A42 GLN 26 HE22 -0.01 0.03 0.00 -0.04 7.69 7.68 1qo6A42 MET 27 H 0.06 0.67 0.48 -0.55 8.47 9.14 1qo6A42 MET 27 HA 0.02 -0.03 1.13 -0.75 4.52 4.88 1qo6A42 MET 27 HB2 0.03 -0.16 -0.14 -0.04 2.15 1.83 1qo6A42 MET 27 HB3 0.03 -0.01 -0.21 -0.04 2.03 1.81 1qo6A42 MET 27 HG2 -0.02 0.16 -0.57 -0.04 2.63 2.16 1qo6A42 MET 27 HG3 0.01 -0.08 -0.19 -0.04 2.56 2.26 1qo6A42 MET 27 HE3 0.01 0.02 -0.17 -0.04 2.10 1.91 1qo6A42 LEU 28 H -0.04 0.69 0.28 -0.55 8.37 8.76 1qo6A42 LEU 28 HA -0.19 0.12 1.15 -0.75 4.35 4.68 1qo6A42 LEU 28 HB2 -0.01 0.08 0.03 -0.04 1.64 1.70 1qo6A42 LEU 28 HB3 -0.12 -0.09 0.15 -0.04 1.64 1.54 1qo6A42 LEU 28 HG -0.28 0.06 0.09 -0.04 1.64 1.47 1qo6A42 LEU 28 HD13 -0.23 -0.00 0.09 -0.04 0.93 0.75 1qo6A42 LEU 28 HD23 -0.06 -0.00 -0.00 -0.04 0.89 0.79 1qo6A42 CYS 29 H -0.61 0.53 0.30 -0.55 8.50 8.17 1qo6A42 CYS 29 HA -0.46 0.17 1.16 -0.75 4.58 4.70 1qo6A42 CYS 29 HB2 -0.21 -0.05 -0.30 -0.04 2.97 2.36 1qo6A42 CYS 29 HB3 -1.51 -0.00 -0.21 -0.04 2.97 1.21 1qo6A42 THR 30 H -0.64 1.00 0.42 -0.55 8.28 8.50 1qo6A42 THR 30 HA -0.99 -0.01 0.71 -0.75 4.39 3.35 1qo6A42 THR 30 HB -0.28 0.00 -0.01 -0.04 4.32 3.99 1qo6A42 THR 30 HG23 -0.18 -0.03 -0.08 -0.04 1.22 0.88 1qo6A42 CYS 31 H -0.18 0.05 0.19 -0.55 8.50 8.02 1qo6A42 CYS 31 HA -0.02 0.14 1.14 -0.75 4.58 5.09 1qo6A42 CYS 31 HB2 0.10 0.22 -0.05 -0.04 2.97 3.19 1qo6A42 CYS 31 HB3 0.28 -0.02 -0.03 -0.04 2.97 3.16 1qo6A42 LEU 32 H -0.05 0.11 0.08 -0.55 8.37 7.96 1qo6A42 LEU 32 HA -0.04 0.15 0.55 -0.75 4.35 4.26 1qo6A42 LEU 32 HB2 -0.03 0.01 0.16 -0.04 1.64 1.73 1qo6A42 LEU 32 HB3 -0.05 0.06 0.06 -0.04 1.64 1.67 1qo6A42 LEU 32 HG -0.05 0.03 0.04 -0.04 1.64 1.62 1qo6A42 LEU 32 HD13 -0.04 -0.03 0.04 -0.04 0.93 0.87 1qo6A42 LEU 32 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.75 1qo6A42 GLY 33 H -0.02 -0.17 0.16 -0.55 8.43 7.85 1qo6A42 GLY 33 HA2 0.04 0.04 0.28 -0.51 4.01 3.86 1qo6A42 GLY 33 HA3 0.05 0.37 0.84 -0.51 4.01 4.77 1qo6A42 ASN 34 H -0.02 -0.09 0.18 -0.55 8.53 8.06 1qo6A42 ASN 34 HA -0.03 0.21 0.54 -0.75 4.76 4.73 1qo6A42 ASN 34 HB2 -0.03 0.05 0.09 -0.04 2.88 2.96 1qo6A42 ASN 34 HB3 -0.00 0.01 0.12 -0.04 2.79 2.87 1qo6A42 ASN 34 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.00 1qo6A42 ASN 34 HD22 -0.03 -0.01 -0.05 -0.04 7.74 7.60 1qo6A42 GLY 35 H -0.09 -0.11 -0.21 -0.55 8.43 7.47 1qo6A42 GLY 35 HA2 -0.12 0.03 0.39 -0.51 4.01 3.80 1qo6A42 GLY 35 HA3 -0.21 0.18 0.26 -0.51 4.01 3.73 1qo6A42 VAL 36 H -0.02 0.26 0.13 -0.55 8.24 8.05 1qo6A42 VAL 36 HA -0.01 0.11 1.07 -0.75 4.13 4.54 1qo6A42 VAL 36 HB 0.12 0.01 0.03 -0.04 2.12 2.23 1qo6A42 VAL 36 HG13 0.23 0.02 -0.28 -0.04 0.97 0.89 1qo6A42 VAL 36 HG23 0.31 0.03 -0.22 -0.04 0.95 1.02 1qo6A42 SER 37 H -0.13 0.80 0.44 -0.55 8.46 9.03 1qo6A42 SER 37 HA -0.06 0.20 1.03 -0.75 4.49 4.90 1qo6A42 SER 37 HB2 -0.06 -0.05 -0.03 -0.04 3.95 3.77 1qo6A42 SER 37 HB3 -0.10 -0.01 0.08 -0.04 3.93 3.86 1qo6A42 CYS 38 H -0.07 0.27 0.25 -0.55 8.50 8.39 1qo6A42 CYS 38 HA -0.20 0.15 0.95 -0.75 4.58 4.72 1qo6A42 CYS 38 HB2 -0.06 -0.04 -0.16 -0.04 2.97 2.67 1qo6A42 CYS 38 HB3 -0.19 0.05 -0.05 -0.04 2.97 2.74 1qo6A42 GLN 39 H -0.11 0.84 0.39 -0.55 8.47 9.05 1qo6A42 GLN 39 HA -0.03 0.14 1.00 -0.75 4.36 4.71 1qo6A42 GLN 39 HB2 -0.05 0.01 -0.06 -0.04 2.15 2.02 1qo6A42 GLN 39 HB3 -0.05 -0.00 0.15 -0.04 2.02 2.07 1qo6A42 GLN 39 HG2 -0.02 0.13 -0.08 -0.04 2.40 2.39 1qo6A42 GLN 39 HG3 -0.02 0.01 0.11 -0.04 2.39 2.45 1qo6A42 GLN 39 HE21 -0.02 0.01 0.01 -0.04 6.97 6.92 1qo6A42 GLN 39 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.64 1qo6A42 GLU 40 H -0.01 0.17 0.18 -0.55 8.60 8.39 1qo6A42 GLU 40 HA 0.00 -0.01 0.61 -0.75 4.29 4.14 1qo6A42 GLU 40 HB2 0.01 0.05 0.04 -0.04 2.09 2.14 1qo6A42 GLU 40 HB3 0.01 -0.00 0.10 -0.04 1.99 2.05 1qo6A42 GLU 40 HG2 0.00 0.01 0.13 -0.04 2.34 2.44 1qo6A42 GLU 40 HG3 0.00 -0.02 0.16 -0.04 2.34 2.44 1qo6A42 THR 41 H 0.02 0.58 0.59 -0.55 8.28 8.91 1qo6A42 THR 41 HA 0.02 0.07 0.54 -0.75 4.39 4.27 1qo6A42 THR 41 HB 0.01 0.14 0.36 -0.04 4.32 4.78 1qo6A42 THR 41 HG23 0.01 0.00 -0.05 -0.04 1.22 1.14 1qo6A42 ALA 42 H -0.00 0.38 -0.70 -0.55 8.40 7.54 1qo6A42 ALA 42 HA -0.02 -0.10 0.33 -0.75 4.34 3.80 1qo6A42 ALA 42 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.37 1qo6A42 VAL 43 H -0.01 0.02 0.09 -0.55 8.24 7.79 1qo6A42 VAL 43 HA 0.00 0.27 0.86 -0.75 4.13 4.51 1qo6A42 VAL 43 HB 0.00 -0.04 -0.00 -0.04 2.12 2.04 1qo6A42 VAL 43 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.83 1qo6A42 VAL 43 HG23 0.01 0.03 0.03 -0.04 0.95 0.98 1qo6A42 THR 44 H 0.01 0.26 0.18 -0.55 8.28 8.18 1qo6A42 THR 44 HA -0.01 0.12 0.35 -0.75 4.39 4.10 1qo6A42 THR 44 HB -0.04 0.23 0.08 -0.04 4.32 4.55 1qo6A42 THR 44 HG23 -0.00 -0.01 -0.26 -0.04 1.22 0.91 1qo6A42 GLN 45 H 0.02 0.15 0.12 -0.55 8.47 8.22 1qo6A42 GLN 45 HA 0.05 0.22 0.80 -0.75 4.36 4.67 1qo6A42 GLN 45 HB2 0.12 -0.09 0.00 -0.04 2.15 2.15 1qo6A42 GLN 45 HB3 0.09 0.01 0.10 -0.04 2.02 2.19 1qo6A42 GLN 45 HG2 0.04 -0.06 -0.14 -0.04 2.40 2.20 1qo6A42 GLN 45 HG3 0.06 0.01 0.05 -0.04 2.39 2.47 1qo6A42 GLN 45 HE21 0.04 -0.02 0.01 -0.04 6.97 6.96 1qo6A42 GLN 45 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 1qo6A42 THR 46 H 0.10 0.18 0.09 -0.55 8.28 8.09 1qo6A42 THR 46 HA -0.01 0.40 0.57 -0.75 4.39 4.59 1qo6A42 THR 46 HB 0.01 -0.14 -0.10 -0.04 4.32 4.04 1qo6A42 THR 46 HG23 0.03 0.04 -0.34 -0.04 1.22 0.91 1qo6A42 TYR 47 H -0.27 0.25 -0.01 -0.55 8.29 7.71 1qo6A42 TYR 47 HA 0.06 0.22 0.75 -0.75 4.56 4.84 1qo6A42 TYR 47 HB2 0.07 0.05 -0.02 -0.04 3.06 3.11 1qo6A42 TYR 47 HB3 0.06 0.05 -0.17 -0.04 2.98 2.88 1qo6A42 TYR 47 HD2 0.10 -0.00 -0.25 -0.04 7.15 6.96 1qo6A42 TYR 47 HE2 0.00 -0.02 -0.15 -0.04 6.85 6.63 1qo6A42 GLY 48 H 0.15 0.25 -0.04 -0.55 8.43 8.24 1qo6A42 GLY 48 HA2 0.23 0.07 0.47 -0.51 4.01 4.27 1qo6A42 GLY 48 HA3 0.07 0.10 0.38 -0.51 4.01 4.06 1qo6A42 GLY 49 H 0.19 0.18 0.34 -0.55 8.43 8.58 1qo6A42 GLY 49 HA2 -0.60 -0.12 0.51 -0.51 4.01 3.28 1qo6A42 GLY 49 HA3 -1.82 0.09 0.34 -0.51 4.01 2.11 1qo6A42 ASN 50 H -0.84 0.62 0.39 -0.55 8.53 8.16 1qo6A42 ASN 50 HA -0.43 0.16 0.88 -0.75 4.76 4.62 1qo6A42 ASN 50 HB2 -1.82 -0.07 0.14 -0.04 2.88 1.09 1qo6A42 ASN 50 HB3 -0.84 -0.22 0.27 -0.04 2.79 1.96 1qo6A42 ASN 50 HD21 -0.60 -0.02 0.08 -0.04 7.03 6.45 1qo6A42 ASN 50 HD22 -0.27 -0.00 0.07 -0.04 7.74 7.50 1qo6A42 SER 51 H -0.29 0.03 0.05 -0.55 8.46 7.70 1qo6A42 SER 51 HA -0.15 0.18 0.65 -0.75 4.49 4.43 1qo6A42 SER 51 HB2 -0.15 -0.08 -0.52 -0.04 3.95 3.16 1qo6A42 SER 51 HB3 -0.08 0.13 -0.25 -0.04 3.93 3.69 1qo6A42 ASN 52 H -0.14 0.18 -0.05 -0.55 8.53 7.97 1qo6A42 ASN 52 HA -0.02 -0.09 0.41 -0.75 4.76 4.30 1qo6A42 ASN 52 HB2 -0.03 -0.02 -0.09 -0.04 2.88 2.70 1qo6A42 ASN 52 HB3 -0.03 0.26 -0.09 -0.04 2.79 2.88 1qo6A42 ASN 52 HD21 0.03 -0.08 0.11 -0.04 7.03 7.04 1qo6A42 ASN 52 HD22 0.03 -0.02 0.06 -0.04 7.74 7.78 1qo6A42 GLY 53 H -0.06 0.17 -0.31 -0.55 8.43 7.69 1qo6A42 GLY 53 HA2 0.03 0.15 0.44 -0.51 4.01 4.13 1qo6A42 GLY 53 HA3 0.00 -0.21 -0.17 -0.51 4.01 3.13 1qo6A42 GLU 54 H 0.02 0.09 0.10 -0.55 8.60 8.26 1qo6A42 GLU 54 HA 0.01 -0.01 0.33 -0.75 4.29 3.87 1qo6A42 GLU 54 HB2 -0.01 0.15 -0.03 -0.04 2.09 2.16 1qo6A42 GLU 54 HB3 -0.00 0.03 0.06 -0.04 1.99 2.03 1qo6A42 GLU 54 HG2 -0.01 -0.07 -0.10 -0.04 2.34 2.12 1qo6A42 GLU 54 HG3 -0.02 0.08 -0.83 -0.04 2.34 1.53 1qo6A42 PRO 55 HA 0.02 -0.04 0.41 -0.51 4.44 4.32 1qo6A42 PRO 55 HB2 0.02 0.15 0.09 -0.04 2.28 2.49 1qo6A42 PRO 55 HB3 0.02 -0.02 0.08 -0.04 2.02 2.05 1qo6A42 PRO 55 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1qo6A42 PRO 55 HG3 0.01 -0.02 0.08 -0.04 2.03 2.07 1qo6A42 PRO 55 HD2 0.01 0.17 0.20 -0.04 3.68 4.01 1qo6A42 PRO 55 HD3 0.01 0.04 0.21 -0.04 3.65 3.87 1qo6A42 CYS 56 H 0.03 0.04 0.04 -0.55 8.50 8.06 1qo6A42 CYS 56 HA 0.04 0.06 -0.07 -0.75 4.58 3.85 1qo6A42 CYS 56 HB2 0.06 0.00 -0.04 -0.04 2.97 2.95 1qo6A42 CYS 56 HB3 0.09 -0.17 -0.03 -0.04 2.97 2.82 1qo6A42 VAL 57 H 0.12 -0.00 0.06 -0.55 8.24 7.86 1qo6A42 VAL 57 HA 0.06 0.15 0.45 -0.75 4.13 4.04 1qo6A42 VAL 57 HB 0.05 0.15 -0.54 -0.04 2.12 1.73 1qo6A42 VAL 57 HG13 0.08 -0.12 -0.39 -0.04 0.97 0.50 1qo6A42 VAL 57 HG23 0.06 -0.04 0.02 -0.04 0.95 0.94 1qo6A42 LEU 58 H 0.10 0.12 0.01 -0.55 8.37 8.06 1qo6A42 LEU 58 HA 0.10 0.08 0.59 -0.75 4.35 4.37 1qo6A42 LEU 58 HB2 -0.21 0.07 0.02 -0.04 1.64 1.47 1qo6A42 LEU 58 HB3 -0.29 0.02 0.16 -0.04 1.64 1.49 1qo6A42 LEU 58 HG 0.02 -0.03 -0.26 -0.04 1.64 1.33 1qo6A42 LEU 58 HD13 0.31 -0.03 -0.07 -0.04 0.93 1.10 1qo6A42 LEU 58 HD23 0.01 0.05 -0.08 -0.04 0.89 0.84 1qo6A42 PRO 59 HA -0.52 0.30 0.53 -0.51 4.44 4.24 1qo6A42 PRO 59 HB2 -0.67 0.04 -0.09 -0.04 2.28 1.52 1qo6A42 PRO 59 HB3 -2.04 -0.06 -0.01 -0.04 2.02 -0.13 1qo6A42 PRO 59 HG2 -0.41 0.02 0.12 -0.04 2.03 1.71 1qo6A42 PRO 59 HG3 -1.37 -0.01 0.08 -0.04 2.03 0.69 1qo6A42 PRO 59 HD2 -0.23 0.09 0.30 -0.04 3.68 3.80 1qo6A42 PRO 59 HD3 -0.46 0.13 0.23 -0.04 3.65 3.51 1qo6A42 PHE 60 H -0.84 0.29 0.30 -0.55 8.34 7.54 1qo6A42 PHE 60 HA 0.02 0.27 0.98 -0.75 4.62 5.13 1qo6A42 PHE 60 HB2 0.08 -0.09 0.21 -0.04 3.15 3.32 1qo6A42 PHE 60 HB3 0.03 0.29 0.05 -0.04 3.06 3.38 1qo6A42 PHE 60 HD2 0.05 0.02 -0.38 -0.04 7.28 6.93 1qo6A42 PHE 60 HE2 -0.65 -0.01 -0.10 -0.04 7.38 6.59 1qo6A42 PHE 60 HZ -0.82 0.14 -0.01 -0.04 7.32 6.59 1qo6A42 THR 61 H 0.41 0.22 0.22 -0.55 8.28 8.59 1qo6A42 THR 61 HA 0.32 0.36 1.11 -0.75 4.39 5.42 1qo6A42 THR 61 HB 0.19 -0.09 0.07 -0.04 4.32 4.45 1qo6A42 THR 61 HG23 0.11 -0.04 -0.11 -0.04 1.22 1.14 1qo6A42 TYR 62 H 0.63 0.47 -0.00 -0.55 8.29 8.83 1qo6A42 TYR 62 HA 0.24 0.13 0.79 -0.75 4.56 4.97 1qo6A42 TYR 62 HB2 0.07 0.06 -0.18 -0.04 3.06 2.96 1qo6A42 TYR 62 HB3 0.22 -0.01 -0.11 -0.04 2.98 3.04 1qo6A42 TYR 62 HD2 0.20 -0.02 -0.11 -0.04 7.15 7.19 1qo6A42 TYR 62 HE2 0.20 0.10 -0.11 -0.04 6.85 6.99 1qo6A42 ASN 63 H -0.19 0.22 0.11 -0.55 8.53 8.12 1qo6A42 ASN 63 HA -0.23 0.07 0.34 -0.75 4.76 4.19 1qo6A42 ASN 63 HB2 -0.64 -0.02 -0.49 -0.04 2.88 1.70 1qo6A42 ASN 63 HB3 -0.09 0.03 0.19 -0.04 2.79 2.88 1qo6A42 ASN 63 HD21 -1.11 -0.07 -0.03 -0.04 7.03 5.79 1qo6A42 ASN 63 HD22 -0.15 0.03 0.03 -0.04 7.74 7.61 1qo6A42 GLY 64 H 0.06 -0.02 -0.69 -0.55 8.43 7.23 1qo6A42 GLY 64 HA2 0.01 0.22 0.79 -0.51 4.01 4.52 1qo6A42 GLY 64 HA3 0.04 -0.00 0.25 -0.51 4.01 3.78 1qo6A42 ARG 65 H 0.07 0.31 -0.32 -0.55 8.46 7.96 1qo6A42 ARG 65 HA -0.07 0.20 0.73 -0.75 4.34 4.46 1qo6A42 ARG 65 HB2 -0.31 -0.07 0.20 -0.04 1.90 1.67 1qo6A42 ARG 65 HB3 -0.08 0.03 0.02 -0.04 1.80 1.72 1qo6A42 ARG 65 HG2 0.12 0.01 -0.05 -0.04 1.67 1.71 1qo6A42 ARG 65 HG3 -0.79 -0.02 -0.05 -0.04 1.67 0.77 1qo6A42 ARG 65 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.18 1qo6A42 ARG 65 HD3 0.36 0.09 0.03 -0.04 3.22 3.66 1qo6A42 THR 66 H -0.41 0.22 0.20 -0.55 8.28 7.75 1qo6A42 THR 66 HA -0.05 0.30 1.01 -0.75 4.39 4.90 1qo6A42 THR 66 HB -0.08 -0.06 -0.01 -0.04 4.32 4.13 1qo6A42 THR 66 HG23 -0.09 -0.05 -0.06 -0.04 1.22 0.98 1qo6A42 PHE 67 H -0.26 0.45 0.18 -0.55 8.34 8.15 1qo6A42 PHE 67 HA -0.20 0.17 0.90 -0.75 4.62 4.73 1qo6A42 PHE 67 HB2 -1.25 -0.03 0.09 -0.04 3.15 1.92 1qo6A42 PHE 67 HB3 -0.37 0.12 0.00 -0.04 3.06 2.78 1qo6A42 PHE 67 HD2 -0.23 0.04 -0.16 -0.04 7.28 6.88 1qo6A42 PHE 67 HE2 0.17 -0.09 -0.14 -0.04 7.38 7.29 1qo6A42 PHE 67 HZ 0.31 0.11 -0.11 -0.04 7.32 7.59 1qo6A42 TYR 68 H 0.06 0.23 0.08 -0.55 8.29 8.12 1qo6A42 TYR 68 HA -0.17 0.08 0.65 -0.75 4.56 4.37 1qo6A42 TYR 68 HB2 -0.13 -0.00 0.09 -0.04 3.06 2.98 1qo6A42 TYR 68 HB3 -0.11 0.04 0.16 -0.04 2.98 3.03 1qo6A42 TYR 68 HD2 -0.10 -0.01 -0.07 -0.04 7.15 6.93 1qo6A42 TYR 68 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.72 1qo6A42 SER 69 H -0.15 0.10 -0.61 -0.55 8.46 7.25 1qo6A42 SER 69 HA -0.04 0.10 0.24 -0.75 4.49 4.03 1qo6A42 SER 69 HB2 -0.05 0.10 -0.45 -0.04 3.95 3.52 1qo6A42 SER 69 HB3 -0.09 0.07 -0.03 -0.04 3.93 3.84 1qo6A42 CYS 70 H -0.10 0.12 0.03 -0.55 8.50 8.00 1qo6A42 CYS 70 HA -0.18 0.20 0.31 -0.75 4.58 4.15 1qo6A42 CYS 70 HB2 -0.13 0.02 -0.08 -0.04 2.97 2.74 1qo6A42 CYS 70 HB3 -0.11 -0.06 -0.07 -0.04 2.97 2.69 1qo6A42 THR 71 H -0.59 0.43 0.40 -0.55 8.28 7.97 1qo6A42 THR 71 HA -0.24 0.11 0.49 -0.75 4.39 3.99 1qo6A42 THR 71 HB -0.25 0.18 -0.29 -0.04 4.32 3.92 1qo6A42 THR 71 HG23 -1.61 -0.02 -0.14 -0.04 1.22 -0.59 1qo6A42 THR 72 H -0.15 0.26 -0.02 -0.55 8.28 7.82 1qo6A42 THR 72 HA 0.08 0.17 0.81 -0.75 4.39 4.70 1qo6A42 THR 72 HB 0.07 0.01 0.05 -0.04 4.32 4.41 1qo6A42 THR 72 HG23 0.09 0.02 -0.57 -0.04 1.22 0.71 1qo6A42 GLU 73 H 0.29 0.20 -0.17 -0.55 8.60 8.38 1qo6A42 GLU 73 HA 0.21 0.26 0.86 -0.75 4.29 4.87 1qo6A42 GLU 73 HB2 0.32 -0.02 -0.07 -0.04 2.09 2.28 1qo6A42 GLU 73 HB3 0.50 0.05 0.10 -0.04 1.99 2.61 1qo6A42 GLU 73 HG2 0.20 -0.13 -0.26 -0.04 2.34 2.11 1qo6A42 GLU 73 HG3 0.42 0.04 -0.07 -0.04 2.34 2.70 1qo6A42 GLY 74 H 0.43 0.00 -0.19 -0.55 8.43 8.12 1qo6A42 GLY 74 HA2 -0.14 0.05 0.31 -0.51 4.01 3.72 1qo6A42 GLY 74 HA3 0.10 0.18 0.45 -0.51 4.01 4.24 1qo6A42 ARG 75 H 0.05 0.21 0.01 -0.55 8.46 8.18 1qo6A42 ARG 75 HA -0.05 0.28 0.81 -0.75 4.34 4.63 1qo6A42 ARG 75 HB2 0.05 -0.14 0.13 -0.04 1.90 1.90 1qo6A42 ARG 75 HB3 0.03 0.17 -0.08 -0.04 1.80 1.88 1qo6A42 ARG 75 HG2 0.03 0.04 -0.17 -0.04 1.67 1.53 1qo6A42 ARG 75 HG3 0.06 -0.11 -0.03 -0.04 1.67 1.55 1qo6A42 ARG 75 HD2 0.28 0.07 -0.11 -0.04 3.22 3.41 1qo6A42 ARG 75 HD3 0.29 -0.15 -0.28 -0.04 3.22 3.04 1qo6A42 GLN 76 H 0.03 0.17 0.06 -0.55 8.47 8.18 1qo6A42 GLN 76 HA 0.00 0.27 0.86 -0.75 4.36 4.74 1qo6A42 GLN 76 HB2 0.01 0.05 0.16 -0.04 2.15 2.34 1qo6A42 GLN 76 HB3 0.01 0.03 -0.04 -0.04 2.02 1.98 1qo6A42 GLN 76 HG2 0.05 -0.03 0.04 -0.04 2.40 2.42 1qo6A42 GLN 76 HG3 0.02 0.00 0.02 -0.04 2.39 2.39 1qo6A42 GLN 76 HE21 0.01 0.00 -0.01 -0.04 6.97 6.94 1qo6A42 GLN 76 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1qo6A42 ASP 77 H -0.09 0.04 -0.33 -0.55 8.40 7.47 1qo6A42 ASP 77 HA -0.07 0.18 0.50 -0.75 4.63 4.49 1qo6A42 ASP 77 HB2 -0.26 0.01 -0.36 -0.04 2.71 2.06 1qo6A42 ASP 77 HB3 -1.24 -0.13 0.01 -0.04 2.70 1.29 1qo6A42 GLY 78 H -0.41 -0.10 0.13 -0.55 8.43 7.51 1qo6A42 GLY 78 HA2 -0.01 0.28 0.85 -0.51 4.01 4.62 1qo6A42 GLY 78 HA3 -0.02 0.04 0.21 -0.51 4.01 3.74 1qo6A42 HIS 79 H -0.38 -0.14 0.14 -0.55 8.41 7.47 1qo6A42 HIS 79 HA -0.11 0.20 0.88 -0.75 4.63 4.85 1qo6A42 HIS 79 HB2 -1.42 -0.00 0.10 -0.04 3.26 1.90 1qo6A42 HIS 79 HB3 -0.53 0.07 0.07 -0.04 3.20 2.77 1qo6A42 HIS 79 HD2 -0.09 0.13 -0.49 -0.04 6.97 6.47 1qo6A42 HIS 79 HE1 -0.04 0.06 -0.03 -0.04 7.75 7.70 1qo6A42 LEU 80 H 0.05 0.21 0.14 -0.55 8.37 8.22 1qo6A42 LEU 80 HA -0.04 0.02 0.12 -0.75 4.35 3.69 1qo6A42 LEU 80 HB2 0.02 0.27 0.13 -0.04 1.64 2.02 1qo6A42 LEU 80 HB3 -0.06 -0.07 -0.05 -0.04 1.64 1.42 1qo6A42 LEU 80 HG -0.07 -0.07 -0.15 -0.04 1.64 1.32 1qo6A42 LEU 80 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 1qo6A42 LEU 80 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.81 1qo6A42 TRP 81 H -0.43 0.42 0.39 -0.55 7.97 7.80 1qo6A42 TRP 81 HA 0.05 0.09 0.95 -0.75 4.62 4.96 1qo6A42 TRP 81 HB2 -0.35 0.07 0.12 -0.04 3.23 3.03 1qo6A42 TRP 81 HB3 0.07 -0.01 -0.13 -0.04 3.23 3.12 1qo6A42 TRP 81 HD1 -0.18 0.05 0.02 -0.04 7.22 7.07 1qo6A42 TRP 81 HE1 -0.35 -0.60 -0.08 -0.04 10.20 9.13 1qo6A42 TRP 81 HE3 -0.49 0.06 -0.49 -0.04 7.59 6.63 1qo6A42 TRP 81 HZ2 -1.08 -0.05 -0.24 -0.04 7.44 6.02 1qo6A42 TRP 81 HZ3 -1.20 -0.06 -0.29 -0.04 7.13 5.54 1qo6A42 TRP 81 HH2 -1.39 -0.01 -0.19 -0.04 7.19 5.56 1qo6A42 CYS 82 H 0.33 0.76 0.33 -0.55 8.50 9.37 1qo6A42 CYS 82 HA -0.20 0.15 0.69 -0.75 4.58 4.48 1qo6A42 CYS 82 HB2 0.10 -0.06 -0.06 -0.04 2.97 2.90 1qo6A42 CYS 82 HB3 0.01 0.03 -0.33 -0.04 2.97 2.64 1qo6A42 SER 83 H -0.58 0.16 0.05 -0.55 8.46 7.54 1qo6A42 SER 83 HA 0.03 0.17 0.73 -0.75 4.49 4.66 1qo6A42 SER 83 HB2 -0.54 0.02 -0.02 -0.04 3.95 3.38 1qo6A42 SER 83 HB3 -0.94 -0.02 0.05 -0.04 3.93 2.98 1qo6A42 THR 84 H 0.04 0.49 0.24 -0.55 8.28 8.50 1qo6A42 THR 84 HA 0.02 0.24 0.47 -0.75 4.39 4.37 1qo6A42 THR 84 HB -0.00 0.07 0.03 -0.04 4.32 4.37 1qo6A42 THR 84 HG23 0.00 -0.00 -0.33 -0.04 1.22 0.85 1qo6A42 THR 85 H 0.03 0.01 -0.77 -0.55 8.28 6.99 1qo6A42 THR 85 HA 0.03 0.12 0.44 -0.75 4.39 4.23 1qo6A42 THR 85 HB 0.01 -0.03 -0.26 -0.04 4.32 4.00 1qo6A42 THR 85 HG23 0.02 -0.06 -0.28 -0.04 1.22 0.86 1qo6A42 SER 86 H 0.05 0.24 0.06 -0.55 8.46 8.26 1qo6A42 SER 86 HA 0.11 0.15 0.40 -0.75 4.49 4.40 1qo6A42 SER 86 HB2 0.06 0.00 -0.00 -0.04 3.95 3.97 1qo6A42 SER 86 HB3 0.07 0.12 0.13 -0.04 3.93 4.21 1qo6A42 ASN 87 H 0.05 0.10 -0.33 -0.55 8.53 7.80 1qo6A42 ASN 87 HA 0.08 0.12 0.63 -0.75 4.76 4.84 1qo6A42 ASN 87 HB2 0.03 0.04 0.12 -0.04 2.88 3.02 1qo6A42 ASN 87 HB3 0.01 -0.07 0.24 -0.04 2.79 2.94 1qo6A42 ASN 87 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1qo6A42 ASN 87 HD22 0.02 0.06 -0.00 -0.04 7.74 7.78 1qo6A42 TYR 88 H 0.20 0.63 0.09 -0.55 8.29 8.66 1qo6A42 TYR 88 HA -0.03 -0.01 0.54 -0.75 4.56 4.30 1qo6A42 TYR 88 HB2 -0.09 0.05 0.05 -0.04 3.06 3.03 1qo6A42 TYR 88 HB3 0.02 0.09 0.14 -0.04 2.98 3.19 1qo6A42 TYR 88 HD2 0.00 0.03 -0.29 -0.04 7.15 6.85 1qo6A42 TYR 88 HE2 -0.03 0.02 -0.19 -0.04 6.85 6.60 1qo6A42 GLU 89 H 0.16 0.13 -0.06 -0.55 8.60 8.28 1qo6A42 GLU 89 HA 0.02 0.14 0.44 -0.75 4.29 4.14 1qo6A42 GLU 89 HB2 0.07 0.02 -0.04 -0.04 2.09 2.10 1qo6A42 GLU 89 HB3 0.09 0.04 0.10 -0.04 1.99 2.18 1qo6A42 GLU 89 HG2 0.30 -0.02 0.10 -0.04 2.34 2.69 1qo6A42 GLU 89 HG3 0.15 0.00 0.12 -0.04 2.34 2.57 1qo6A42 GLN 90 H -0.02 0.00 -0.65 -0.55 8.47 7.26 1qo6A42 GLN 90 HA -0.04 0.20 0.74 -0.75 4.36 4.51 1qo6A42 GLN 90 HB2 -0.01 -0.01 0.00 -0.04 2.15 2.09 1qo6A42 GLN 90 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 1qo6A42 GLN 90 HG2 -0.02 -0.04 -0.03 -0.04 2.40 2.27 1qo6A42 GLN 90 HG3 -0.04 0.04 -0.29 -0.04 2.39 2.07 1qo6A42 GLN 90 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 1qo6A42 GLN 90 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 1qo6A42 ASP 91 H -0.08 0.37 0.12 -0.55 8.40 8.27 1qo6A42 ASP 91 HA -0.10 0.15 0.61 -0.75 4.63 4.54 1qo6A42 ASP 91 HB2 -0.06 0.05 0.14 -0.04 2.71 2.81 1qo6A42 ASP 91 HB3 -0.10 -0.16 0.04 -0.04 2.70 2.43 1qo6A42 GLN 92 H -0.34 0.05 0.08 -0.55 8.47 7.71 1qo6A42 GLN 92 HA -1.40 0.11 0.34 -0.75 4.36 2.66 1qo6A42 GLN 92 HB2 -0.33 0.02 -0.44 -0.04 2.15 1.36 1qo6A42 GLN 92 HB3 -0.29 0.13 0.16 -0.04 2.02 1.98 1qo6A42 GLN 92 HG2 -0.25 -0.04 0.07 -0.04 2.40 2.15 1qo6A42 GLN 92 HG3 -0.66 -0.07 0.10 -0.04 2.39 1.71 1qo6A42 GLN 92 HE21 -0.64 0.04 -0.02 -0.04 6.97 6.32 1qo6A42 GLN 92 HE22 -0.05 -0.05 0.00 -0.04 7.69 7.55 1qo6A42 LYS 93 H -0.20 -0.03 -0.35 -0.55 8.42 7.29 1qo6A42 LYS 93 HA -0.26 0.21 0.78 -0.75 4.32 4.29 1qo6A42 LYS 93 HB2 -0.16 0.16 -0.01 -0.04 1.87 1.83 1qo6A42 LYS 93 HB3 -0.13 -0.01 -0.07 -0.04 1.79 1.54 1qo6A42 LYS 93 HG2 -0.07 -0.04 -0.31 -0.04 1.46 1.00 1qo6A42 LYS 93 HG3 -0.08 0.06 -0.08 -0.04 1.46 1.32 1qo6A42 LYS 93 HD2 -0.06 -0.05 -0.03 -0.04 1.69 1.50 1qo6A42 LYS 93 HD3 -0.01 -0.19 -0.05 -0.04 1.68 1.39 1qo6A42 LYS 93 HE2 -0.02 -0.07 -0.14 -0.04 2.99 2.72 1qo6A42 LYS 93 HE3 -0.02 0.20 -0.34 -0.04 2.99 2.79 1qo6A42 TYR 94 H -0.48 0.25 0.13 -0.55 8.29 7.63 1qo6A42 TYR 94 HA -0.04 0.09 1.05 -0.75 4.56 4.90 1qo6A42 TYR 94 HB2 0.04 0.15 -0.06 -0.04 3.06 3.15 1qo6A42 TYR 94 HB3 -0.13 -0.04 -0.25 -0.04 2.98 2.52 1qo6A42 TYR 94 HD2 -0.34 0.11 -0.34 -0.04 7.15 6.54 1qo6A42 TYR 94 HE2 -0.75 0.01 -0.06 -0.04 6.85 6.02 1qo6A42 SER 95 H 0.22 0.79 0.36 -0.55 8.46 9.28 1qo6A42 SER 95 HA -0.17 -0.08 0.96 -0.75 4.49 4.45 1qo6A42 SER 95 HB2 0.02 0.09 -0.05 -0.04 3.95 3.97 1qo6A42 SER 95 HB3 -0.04 -0.19 0.03 -0.04 3.93 3.69 1qo6A42 PHE 96 H -0.09 0.07 0.02 -0.55 8.34 7.78 1qo6A42 PHE 96 HA 0.10 0.34 1.05 -0.75 4.62 5.36 1qo6A42 PHE 96 HB2 -0.54 0.27 0.24 -0.04 3.15 3.08 1qo6A42 PHE 96 HB3 -0.46 -0.01 0.13 -0.04 3.06 2.68 1qo6A42 PHE 96 HD2 0.13 0.20 0.06 -0.04 7.28 7.62 1qo6A42 PHE 96 HE2 0.19 0.03 0.03 -0.04 7.38 7.58 1qo6A42 PHE 96 HZ 0.18 -0.03 0.00 -0.04 7.32 7.43 1qo6A42 CYS 97 H 0.06 0.59 0.12 -0.55 8.50 8.73 1qo6A42 CYS 97 HA -0.01 0.15 0.69 -0.75 4.58 4.65 1qo6A42 CYS 97 HB2 -0.00 -0.14 -0.46 -0.04 2.97 2.32 1qo6A42 CYS 97 HB3 -0.01 0.12 -0.16 -0.04 2.97 2.88 1qo6A42 THR 98 H 0.16 0.08 -0.03 -0.55 8.28 7.94 1qo6A42 THR 98 HA 0.38 0.06 0.33 -0.75 4.39 4.41 1qo6A42 THR 98 HB 0.11 -0.08 0.15 -0.04 4.32 4.46 1qo6A42 THR 98 HG23 0.25 0.00 -0.01 -0.04 1.22 1.42 1qo6A42 ASP 99 H 0.09 0.09 0.14 -0.55 8.40 8.17 1qo6A42 ASP 99 HA 0.08 0.07 0.37 -0.75 4.63 4.40 1qo6A42 ASP 99 HB2 0.07 -0.06 0.07 -0.04 2.71 2.75 1qo6A42 ASP 99 HB3 0.05 0.04 0.04 -0.04 2.70 2.80 1qo6A42 HIS 100 H 0.11 0.05 -0.32 -0.55 8.41 7.70 1qo6A42 HIS 100 HA 0.00 0.21 0.38 -0.75 4.63 4.46 1qo6A42 HIS 100 HB2 -0.00 0.01 -0.41 -0.04 3.26 2.82 1qo6A42 HIS 100 HB3 -0.00 -0.04 -0.02 -0.04 3.20 3.09 1qo6A42 HIS 100 HD2 -0.03 -0.06 0.04 -0.04 6.97 6.88 1qo6A42 HIS 100 HE1 -0.03 0.02 0.01 -0.04 7.75 7.71 1qo6A42 THR 101 H 0.05 0.16 0.01 -0.55 8.28 7.96 1qo6A42 THR 101 HA 0.01 0.09 0.18 -0.75 4.39 3.91 1qo6A42 THR 101 HB 0.03 0.03 0.03 -0.04 4.32 4.36 1qo6A42 THR 101 HG23 0.08 0.01 -0.07 -0.04 1.22 1.20