============================================================================= 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 52.574 4.455 -45.198 -99.200 -91.000 HIS 3 0.900 42.969 0.669 -41.350 -99.200 -91.000 TYR 12 0.840 39.927 3.454 -32.429 -99.200 -91.000 TRP 18 1.040 39.495 6.337 -29.936 -99.200 -91.000 TRP6 18 1.020 40.849 6.863 -31.796 -99.200 -91.000 TYR 47 0.840 24.690 26.513 -18.159 -99.200 -91.000 PHE 60 1.000 24.345 13.656 -27.265 -99.200 -91.000 TYR 62 0.840 19.816 17.050 -32.323 -99.200 -91.000 PHE 67 1.000 25.891 15.538 -32.170 -99.200 -91.000 TYR 68 0.840 32.263 9.680 -29.139 -99.200 -91.000 HIS 79 0.900 22.223 30.109 -25.799 -99.200 -91.000 TRP 81 1.040 21.883 21.207 -27.565 -99.200 -91.000 TRP6 81 1.020 21.286 18.967 -28.005 -99.200 -91.000 TYR 88 0.840 17.425 15.470 -27.820 -99.200 -91.000 TYR 94 0.840 17.596 20.728 -24.047 -99.200 -91.000 PHE 96 1.000 20.269 25.294 -22.603 -99.200 -91.000 HIS 100 0.900 36.185 30.817 -22.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qo6A1 TYR 1 HA 0.03 -0.02 0.14 -0.75 4.56 3.96 1qo6A1 TYR 1 HB2 0.03 -0.02 0.07 -0.04 3.06 3.10 1qo6A1 TYR 1 HB3 0.04 -0.02 0.18 -0.04 2.98 3.14 1qo6A1 TYR 1 HD2 0.02 -0.00 0.02 -0.04 7.15 7.15 1qo6A1 TYR 1 HE2 0.01 -0.00 0.01 -0.04 6.85 6.82 1qo6A1 GLY 2 H 0.06 0.24 -0.00 -0.55 8.43 8.19 1qo6A1 GLY 2 HA2 0.10 0.15 0.93 -0.51 4.01 4.68 1qo6A1 GLY 2 HA3 0.05 0.00 0.39 -0.51 4.01 3.94 1qo6A1 HIS 3 H 0.25 0.25 -0.13 -0.55 8.41 8.23 1qo6A1 HIS 3 HA 0.06 -0.14 0.43 -0.75 4.63 4.22 1qo6A1 HIS 3 HB2 0.04 -0.01 0.01 -0.04 3.26 3.27 1qo6A1 HIS 3 HB3 0.02 0.04 -0.14 -0.04 3.20 3.08 1qo6A1 HIS 3 HD2 0.04 0.03 0.07 -0.04 6.97 7.06 1qo6A1 HIS 3 HE1 -0.00 -0.02 -0.00 -0.04 7.75 7.69 1qo6A1 CYS 4 H 0.13 0.25 -0.53 -0.55 8.50 7.80 1qo6A1 CYS 4 HA 0.12 0.22 0.81 -0.75 4.58 4.98 1qo6A1 CYS 4 HB2 0.23 -0.04 -0.19 -0.04 2.97 2.94 1qo6A1 CYS 4 HB3 0.18 0.12 -0.14 -0.04 2.97 3.09 1qo6A1 VAL 5 H 0.08 0.29 0.07 -0.55 8.24 8.13 1qo6A1 VAL 5 HA -0.02 0.40 1.05 -0.75 4.13 4.80 1qo6A1 VAL 5 HB 0.02 0.03 -0.02 -0.04 2.12 2.11 1qo6A1 VAL 5 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 1qo6A1 VAL 5 HG23 0.02 0.06 -0.32 -0.04 0.95 0.68 1qo6A1 THR 6 H -0.04 0.28 0.15 -0.55 8.28 8.13 1qo6A1 THR 6 HA 0.09 0.27 0.69 -0.75 4.39 4.68 1qo6A1 THR 6 HB 0.12 0.08 0.13 -0.04 4.32 4.61 1qo6A1 THR 6 HG23 0.09 0.04 -0.07 -0.04 1.22 1.24 1qo6A1 ASP 7 H 0.00 0.08 -0.42 -0.55 8.40 7.52 1qo6A1 ASP 7 HA -0.00 0.05 0.23 -0.75 4.63 4.15 1qo6A1 ASP 7 HB2 0.02 -0.00 -0.36 -0.04 2.71 2.33 1qo6A1 ASP 7 HB3 0.02 0.16 0.14 -0.04 2.70 2.98 1qo6A1 SER 8 H -0.02 -0.12 -0.64 -0.55 8.46 7.13 1qo6A1 SER 8 HA -0.01 0.29 0.79 -0.75 4.49 4.80 1qo6A1 SER 8 HB2 -0.01 -0.07 -0.02 -0.04 3.95 3.81 1qo6A1 SER 8 HB3 -0.02 0.00 0.06 -0.04 3.93 3.92 1qo6A1 GLY 9 H -0.06 -0.05 -0.19 -0.55 8.43 7.59 1qo6A1 GLY 9 HA2 -0.07 0.30 0.84 -0.51 4.01 4.56 1qo6A1 GLY 9 HA3 -0.07 0.06 0.23 -0.51 4.01 3.73 1qo6A1 VAL 10 H -0.15 0.04 -0.24 -0.55 8.24 7.33 1qo6A1 VAL 10 HA -0.33 0.14 0.46 -0.75 4.13 3.65 1qo6A1 VAL 10 HB -0.59 -0.10 0.18 -0.04 2.12 1.57 1qo6A1 VAL 10 HG13 -1.00 0.03 -0.06 -0.04 0.97 -0.10 1qo6A1 VAL 10 HG23 -0.18 0.02 -0.02 -0.04 0.95 0.72 1qo6A1 VAL 11 H -0.24 0.27 0.24 -0.55 8.24 7.96 1qo6A1 VAL 11 HA -0.10 0.04 0.61 -0.75 4.13 3.93 1qo6A1 VAL 11 HB -0.08 -0.01 0.24 -0.04 2.12 2.22 1qo6A1 VAL 11 HG13 0.01 0.04 -0.05 -0.04 0.97 0.93 1qo6A1 VAL 11 HG23 -0.09 0.05 -0.02 -0.04 0.95 0.85 1qo6A1 TYR 12 H -0.21 0.48 0.23 -0.55 8.29 8.25 1qo6A1 TYR 12 HA -0.11 0.05 0.38 -0.75 4.56 4.13 1qo6A1 TYR 12 HB2 -0.26 0.13 0.12 -0.04 3.06 3.00 1qo6A1 TYR 12 HB3 -0.07 -0.16 0.21 -0.04 2.98 2.92 1qo6A1 TYR 12 HD2 -0.54 0.04 -0.01 -0.04 7.15 6.59 1qo6A1 TYR 12 HE2 -0.73 -0.02 -0.02 -0.04 6.85 6.04 1qo6A1 SER 13 H 0.18 0.20 0.21 -0.55 8.46 8.50 1qo6A1 SER 13 HA -0.21 0.05 0.82 -0.75 4.49 4.40 1qo6A1 SER 13 HB2 -0.04 -0.01 -0.05 -0.04 3.95 3.81 1qo6A1 SER 13 HB3 -0.17 0.08 -0.12 -0.04 3.93 3.67 1qo6A1 VAL 14 H -0.10 0.14 -0.16 -0.55 8.24 7.57 1qo6A1 VAL 14 HA 0.03 0.10 0.39 -0.75 4.13 3.90 1qo6A1 VAL 14 HB 0.01 0.16 0.19 -0.04 2.12 2.44 1qo6A1 VAL 14 HG13 -0.04 -0.05 0.06 -0.04 0.97 0.90 1qo6A1 VAL 14 HG23 0.00 0.06 0.10 -0.04 0.95 1.07 1qo6A1 GLY 15 H 0.05 0.05 0.56 -0.55 8.43 8.55 1qo6A1 GLY 15 HA2 -0.00 0.20 1.04 -0.51 4.01 4.73 1qo6A1 GLY 15 HA3 -0.01 -0.07 0.42 -0.51 4.01 3.84 1qo6A1 MET 16 H 0.12 0.07 0.29 -0.55 8.47 8.40 1qo6A1 MET 16 HA 0.10 0.26 0.96 -0.75 4.52 5.08 1qo6A1 MET 16 HB2 0.20 -0.10 0.30 -0.04 2.15 2.51 1qo6A1 MET 16 HB3 0.34 -0.00 0.28 -0.04 2.03 2.61 1qo6A1 MET 16 HG2 0.09 0.12 0.01 -0.04 2.63 2.81 1qo6A1 MET 16 HG3 0.09 -0.05 0.01 -0.04 2.56 2.57 1qo6A1 MET 16 HE3 0.08 -0.03 0.01 -0.04 2.10 2.11 1qo6A1 GLN 17 H -0.02 0.15 -0.25 -0.55 8.47 7.81 1qo6A1 GLN 17 HA -0.33 -0.10 0.47 -0.75 4.36 3.65 1qo6A1 GLN 17 HB2 -0.13 0.02 0.08 -0.04 2.15 2.08 1qo6A1 GLN 17 HB3 -0.41 0.04 -0.04 -0.04 2.02 1.58 1qo6A1 GLN 17 HG2 -0.30 -0.02 -0.00 -0.04 2.40 2.04 1qo6A1 GLN 17 HG3 -0.16 -0.06 0.04 -0.04 2.39 2.16 1qo6A1 GLN 17 HE21 -0.28 -0.01 -0.04 -0.04 6.97 6.60 1qo6A1 GLN 17 HE22 -0.17 0.02 -0.00 -0.04 7.69 7.50 1qo6A1 TRP 18 H -0.73 0.57 0.45 -0.55 7.97 7.71 1qo6A1 TRP 18 HA -0.02 0.15 0.84 -0.75 4.62 4.84 1qo6A1 TRP 18 HB2 0.07 -0.10 0.22 -0.04 3.23 3.39 1qo6A1 TRP 18 HB3 -0.21 0.19 -0.02 -0.04 3.23 3.15 1qo6A1 TRP 18 HD1 0.00 0.09 -0.35 -0.04 7.22 6.91 1qo6A1 TRP 18 HE1 -0.05 -0.03 -0.16 -0.04 10.20 9.91 1qo6A1 TRP 18 HE3 -0.75 0.39 -0.12 -0.04 7.59 7.07 1qo6A1 TRP 18 HZ2 -0.11 0.01 -0.24 -0.04 7.44 7.06 1qo6A1 TRP 18 HZ3 -0.34 -0.12 -0.14 -0.04 7.13 6.49 1qo6A1 TRP 18 HH2 -0.15 0.01 -0.35 -0.04 7.19 6.65 1qo6A1 LEU 19 H 0.48 0.24 0.23 -0.55 8.37 8.78 1qo6A1 LEU 19 HA -0.10 -0.05 1.22 -0.75 4.35 4.67 1qo6A1 LEU 19 HB2 0.54 -0.01 -0.05 -0.04 1.64 2.07 1qo6A1 LEU 19 HB3 0.25 0.02 0.09 -0.04 1.64 1.96 1qo6A1 LEU 19 HG 0.08 0.15 -0.11 -0.04 1.64 1.72 1qo6A1 LEU 19 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.89 1qo6A1 LEU 19 HD23 0.12 -0.00 -0.05 -0.04 0.89 0.91 1qo6A1 LYS 20 H 0.02 0.74 0.55 -0.55 8.42 9.18 1qo6A1 LYS 20 HA 0.22 0.15 1.04 -0.75 4.32 4.98 1qo6A1 LYS 20 HB2 0.31 -0.10 -0.03 -0.04 1.87 2.01 1qo6A1 LYS 20 HB3 0.12 0.02 -0.07 -0.04 1.79 1.82 1qo6A1 LYS 20 HG2 0.16 -0.04 0.17 -0.04 1.46 1.71 1qo6A1 LYS 20 HG3 0.33 -0.02 0.02 -0.04 1.46 1.75 1qo6A1 LYS 20 HD2 0.17 -0.01 -0.00 -0.04 1.69 1.80 1qo6A1 LYS 20 HD3 0.21 -0.04 -0.07 -0.04 1.68 1.74 1qo6A1 LYS 20 HE2 0.09 0.06 -0.12 -0.04 2.99 2.97 1qo6A1 LYS 20 HE3 0.09 0.03 0.04 -0.04 2.99 3.11 1qo6A1 THR 21 H 0.10 0.15 0.22 -0.55 8.28 8.21 1qo6A1 THR 21 HA 0.04 0.26 1.04 -0.75 4.39 4.98 1qo6A1 THR 21 HB 0.04 -0.24 0.11 -0.04 4.32 4.19 1qo6A1 THR 21 HG23 0.04 0.06 -0.01 -0.04 1.22 1.27 1qo6A1 GLN 22 H 0.03 0.44 0.27 -0.55 8.47 8.66 1qo6A1 GLN 22 HA 0.03 0.28 0.89 -0.75 4.36 4.80 1qo6A1 GLN 22 HB2 0.02 -0.15 0.12 -0.04 2.15 2.10 1qo6A1 GLN 22 HB3 0.02 0.07 0.14 -0.04 2.02 2.20 1qo6A1 GLN 22 HG2 0.03 0.10 -0.52 -0.04 2.40 1.96 1qo6A1 GLN 22 HG3 0.02 0.03 -0.27 -0.04 2.39 2.13 1qo6A1 GLN 22 HE21 0.00 -0.06 -0.07 -0.04 6.97 6.81 1qo6A1 GLN 22 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 1qo6A1 GLY 23 H 0.03 0.11 -0.06 -0.55 8.43 7.96 1qo6A1 GLY 23 HA2 0.02 0.14 0.44 -0.51 4.01 4.10 1qo6A1 GLY 23 HA3 0.02 0.05 0.31 -0.51 4.01 3.87 1qo6A1 ASN 24 H 0.02 -0.14 -0.26 -0.55 8.53 7.61 1qo6A1 ASN 24 HA 0.01 0.08 0.36 -0.75 4.76 4.46 1qo6A1 ASN 24 HB2 0.01 0.23 -0.37 -0.04 2.88 2.72 1qo6A1 ASN 24 HB3 0.01 -0.04 -0.13 -0.04 2.79 2.59 1qo6A1 ASN 24 HD21 0.01 0.16 0.14 -0.04 7.03 7.30 1qo6A1 ASN 24 HD22 0.01 -0.05 0.06 -0.04 7.74 7.72 1qo6A1 LYS 25 H 0.02 0.01 0.04 -0.55 8.42 7.93 1qo6A1 LYS 25 HA 0.01 0.27 0.98 -0.75 4.32 4.83 1qo6A1 LYS 25 HB2 0.01 -0.01 -0.00 -0.04 1.87 1.83 1qo6A1 LYS 25 HB3 0.00 0.03 0.14 -0.04 1.79 1.93 1qo6A1 LYS 25 HG2 0.00 0.04 -0.03 -0.04 1.46 1.43 1qo6A1 LYS 25 HG3 0.01 0.03 -0.36 -0.04 1.46 1.10 1qo6A1 LYS 25 HD2 0.01 0.06 -0.09 -0.04 1.69 1.63 1qo6A1 LYS 25 HD3 0.01 -0.07 0.00 -0.04 1.68 1.58 1qo6A1 LYS 25 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1qo6A1 LYS 25 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 1qo6A1 GLN 26 H 0.01 0.16 0.24 -0.55 8.47 8.33 1qo6A1 GLN 26 HA 0.02 0.15 0.89 -0.75 4.36 4.67 1qo6A1 GLN 26 HB2 0.02 -0.00 0.09 -0.04 2.15 2.21 1qo6A1 GLN 26 HB3 0.01 0.11 0.17 -0.04 2.02 2.26 1qo6A1 GLN 26 HG2 0.02 0.05 -0.04 -0.04 2.40 2.39 1qo6A1 GLN 26 HG3 0.03 -0.04 0.08 -0.04 2.39 2.42 1qo6A1 GLN 26 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.90 1qo6A1 GLN 26 HE22 0.03 0.05 -0.02 -0.04 7.69 7.71 1qo6A1 MET 27 H 0.02 0.35 0.21 -0.55 8.47 8.50 1qo6A1 MET 27 HA -0.04 0.12 0.50 -0.75 4.52 4.34 1qo6A1 MET 27 HB2 -0.01 -0.03 -0.51 -0.04 2.15 1.56 1qo6A1 MET 27 HB3 -0.02 -0.02 -0.16 -0.04 2.03 1.79 1qo6A1 MET 27 HG2 -0.06 0.05 -0.51 -0.04 2.63 2.06 1qo6A1 MET 27 HG3 -0.03 -0.05 -0.05 -0.04 2.56 2.40 1qo6A1 MET 27 HE3 0.00 0.01 -0.19 -0.04 2.10 1.88 1qo6A1 LEU 28 H -0.11 0.48 0.15 -0.55 8.37 8.35 1qo6A1 LEU 28 HA -0.22 0.05 1.00 -0.75 4.35 4.43 1qo6A1 LEU 28 HB2 -0.15 0.02 0.10 -0.04 1.64 1.57 1qo6A1 LEU 28 HB3 -0.22 -0.06 0.24 -0.04 1.64 1.56 1qo6A1 LEU 28 HG -0.60 0.29 -0.11 -0.04 1.64 1.17 1qo6A1 LEU 28 HD13 -0.96 0.01 -0.09 -0.04 0.93 -0.15 1qo6A1 LEU 28 HD23 -0.35 -0.03 -0.08 -0.04 0.89 0.38 1qo6A1 CYS 29 H -0.64 0.19 0.24 -0.55 8.50 7.74 1qo6A1 CYS 29 HA -0.59 0.16 1.11 -0.75 4.58 4.52 1qo6A1 CYS 29 HB2 -0.61 -0.06 -0.04 -0.04 2.97 2.22 1qo6A1 CYS 29 HB3 -0.84 0.04 -0.15 -0.04 2.97 1.98 1qo6A1 THR 30 H -0.73 1.15 0.44 -0.55 8.28 8.59 1qo6A1 THR 30 HA -1.21 0.09 0.80 -0.75 4.39 3.31 1qo6A1 THR 30 HB -0.38 -0.02 -0.08 -0.04 4.32 3.80 1qo6A1 THR 30 HG23 -0.22 -0.02 -0.13 -0.04 1.22 0.80 1qo6A1 CYS 31 H -0.10 0.13 0.06 -0.55 8.50 8.04 1qo6A1 CYS 31 HA 0.01 0.13 1.13 -0.75 4.58 5.09 1qo6A1 CYS 31 HB2 0.14 0.22 -0.04 -0.04 2.97 3.24 1qo6A1 CYS 31 HB3 0.39 -0.01 -0.08 -0.04 2.97 3.22 1qo6A1 LEU 32 H -0.05 0.08 -0.01 -0.55 8.37 7.85 1qo6A1 LEU 32 HA -0.04 0.15 0.54 -0.75 4.35 4.25 1qo6A1 LEU 32 HB2 -0.04 0.02 0.13 -0.04 1.64 1.72 1qo6A1 LEU 32 HB3 -0.06 0.07 0.04 -0.04 1.64 1.65 1qo6A1 LEU 32 HG -0.04 0.01 0.03 -0.04 1.64 1.61 1qo6A1 LEU 32 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.88 1qo6A1 LEU 32 HD23 -0.09 0.02 -0.05 -0.04 0.89 0.73 1qo6A1 GLY 33 H -0.02 -0.15 0.15 -0.55 8.43 7.86 1qo6A1 GLY 33 HA2 -0.01 0.05 0.27 -0.51 4.01 3.81 1qo6A1 GLY 33 HA3 -0.00 0.30 0.80 -0.51 4.01 4.60 1qo6A1 ASN 34 H -0.02 -0.06 0.17 -0.55 8.53 8.07 1qo6A1 ASN 34 HA -0.02 0.18 0.51 -0.75 4.76 4.68 1qo6A1 ASN 34 HB2 -0.02 0.07 0.11 -0.04 2.88 2.99 1qo6A1 ASN 34 HB3 -0.02 -0.02 0.12 -0.04 2.79 2.83 1qo6A1 ASN 34 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.99 1qo6A1 ASN 34 HD22 -0.02 -0.00 -0.08 -0.04 7.74 7.59 1qo6A1 GLY 35 H -0.01 -0.13 -0.30 -0.55 8.43 7.45 1qo6A1 GLY 35 HA2 0.00 0.05 0.40 -0.51 4.01 3.95 1qo6A1 GLY 35 HA3 0.01 0.19 0.22 -0.51 4.01 3.92 1qo6A1 VAL 36 H 0.01 0.26 0.05 -0.55 8.24 8.02 1qo6A1 VAL 36 HA -0.00 0.05 0.96 -0.75 4.13 4.38 1qo6A1 VAL 36 HB 0.12 -0.00 -0.01 -0.04 2.12 2.19 1qo6A1 VAL 36 HG13 0.21 0.05 -0.24 -0.04 0.97 0.95 1qo6A1 VAL 36 HG23 0.27 0.01 -0.17 -0.04 0.95 1.02 1qo6A1 SER 37 H -0.14 0.35 0.31 -0.55 8.46 8.44 1qo6A1 SER 37 HA -0.08 0.22 0.95 -0.75 4.49 4.82 1qo6A1 SER 37 HB2 -0.08 -0.03 0.01 -0.04 3.95 3.81 1qo6A1 SER 37 HB3 -0.13 -0.02 0.06 -0.04 3.93 3.79 1qo6A1 CYS 38 H -0.13 0.25 0.25 -0.55 8.50 8.32 1qo6A1 CYS 38 HA -0.31 0.19 0.86 -0.75 4.58 4.56 1qo6A1 CYS 38 HB2 -0.12 -0.05 -0.19 -0.04 2.97 2.56 1qo6A1 CYS 38 HB3 -0.22 0.05 -0.39 -0.04 2.97 2.37 1qo6A1 GLN 39 H -0.19 0.76 0.29 -0.55 8.47 8.78 1qo6A1 GLN 39 HA -0.10 0.17 1.04 -0.75 4.36 4.71 1qo6A1 GLN 39 HB2 -0.15 0.01 0.01 -0.04 2.15 1.98 1qo6A1 GLN 39 HB3 -0.12 -0.09 0.21 -0.04 2.02 1.98 1qo6A1 GLN 39 HG2 -0.08 0.03 0.03 -0.04 2.40 2.33 1qo6A1 GLN 39 HG3 -0.08 0.05 0.06 -0.04 2.39 2.39 1qo6A1 GLN 39 HE21 -0.13 -0.03 -0.04 -0.04 6.97 6.74 1qo6A1 GLN 39 HE22 -0.10 -0.00 -0.04 -0.04 7.69 7.51 1qo6A1 GLU 40 H -0.06 0.19 0.10 -0.55 8.60 8.28 1qo6A1 GLU 40 HA -0.04 0.04 0.44 -0.75 4.29 3.98 1qo6A1 GLU 40 HB2 -0.04 0.01 0.17 -0.04 2.09 2.18 1qo6A1 GLU 40 HB3 -0.03 0.03 0.03 -0.04 1.99 1.98 1qo6A1 GLU 40 HG2 -0.02 0.02 0.07 -0.04 2.34 2.37 1qo6A1 GLU 40 HG3 -0.03 -0.00 0.03 -0.04 2.34 2.30 1qo6A1 THR 41 H -0.02 0.45 0.34 -0.55 8.28 8.50 1qo6A1 THR 41 HA -0.01 -0.02 0.47 -0.75 4.39 4.07 1qo6A1 THR 41 HB -0.02 0.23 0.31 -0.04 4.32 4.79 1qo6A1 THR 41 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1qo6A1 ALA 42 H -0.04 0.67 -0.50 -0.55 8.40 7.97 1qo6A1 ALA 42 HA -0.05 -0.03 0.30 -0.75 4.34 3.80 1qo6A1 ALA 42 HB3 -0.03 0.01 -0.15 -0.04 1.41 1.19 1qo6A1 VAL 43 H -0.01 0.71 0.07 -0.55 8.24 8.46 1qo6A1 VAL 43 HA -0.01 -0.05 0.46 -0.75 4.13 3.77 1qo6A1 VAL 43 HB 0.01 -0.09 0.17 -0.04 2.12 2.16 1qo6A1 VAL 43 HG13 0.01 0.01 0.11 -0.04 0.97 1.05 1qo6A1 VAL 43 HG23 0.00 -0.02 -0.14 -0.04 0.95 0.76 1qo6A1 THR 44 H -0.00 0.21 0.16 -0.55 8.28 8.10 1qo6A1 THR 44 HA 0.00 0.13 0.54 -0.75 4.39 4.31 1qo6A1 THR 44 HB -0.00 0.01 -0.12 -0.04 4.32 4.17 1qo6A1 THR 44 HG23 0.01 -0.02 0.09 -0.04 1.22 1.26 1qo6A1 GLN 45 H 0.02 0.10 0.13 -0.55 8.47 8.18 1qo6A1 GLN 45 HA 0.03 0.08 0.41 -0.75 4.36 4.13 1qo6A1 GLN 45 HB2 0.10 -0.13 0.07 -0.04 2.15 2.14 1qo6A1 GLN 45 HB3 0.08 0.09 0.01 -0.04 2.02 2.16 1qo6A1 GLN 45 HG2 0.03 -0.06 0.11 -0.04 2.40 2.44 1qo6A1 GLN 45 HG3 0.05 0.02 0.05 -0.04 2.39 2.47 1qo6A1 GLN 45 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1qo6A1 GLN 45 HE22 0.02 0.04 -0.02 -0.04 7.69 7.70 1qo6A1 THR 46 H 0.03 0.17 0.19 -0.55 8.28 8.12 1qo6A1 THR 46 HA -0.15 0.46 1.03 -0.75 4.39 4.97 1qo6A1 THR 46 HB -0.01 -0.15 0.04 -0.04 4.32 4.15 1qo6A1 THR 46 HG23 -0.00 -0.00 -0.07 -0.04 1.22 1.11 1qo6A1 TYR 47 H -0.49 0.24 -0.06 -0.55 8.29 7.44 1qo6A1 TYR 47 HA 0.07 0.28 0.79 -0.75 4.56 4.93 1qo6A1 TYR 47 HB2 0.07 0.02 -0.07 -0.04 3.06 3.04 1qo6A1 TYR 47 HB3 0.06 0.05 -0.18 -0.04 2.98 2.86 1qo6A1 TYR 47 HD2 0.11 -0.01 -0.33 -0.04 7.15 6.88 1qo6A1 TYR 47 HE2 -0.03 -0.03 -0.19 -0.04 6.85 6.56 1qo6A1 GLY 48 H 0.19 0.25 -0.03 -0.55 8.43 8.30 1qo6A1 GLY 48 HA2 0.25 0.04 0.35 -0.51 4.01 4.15 1qo6A1 GLY 48 HA3 0.11 0.09 0.31 -0.51 4.01 4.01 1qo6A1 GLY 49 H 0.30 0.17 0.20 -0.55 8.43 8.54 1qo6A1 GLY 49 HA2 -0.31 -0.04 0.77 -0.51 4.01 3.92 1qo6A1 GLY 49 HA3 -0.14 0.08 0.38 -0.51 4.01 3.82 1qo6A1 ASN 50 H -0.52 0.27 0.45 -0.55 8.53 8.18 1qo6A1 ASN 50 HA -0.30 0.21 0.95 -0.75 4.76 4.86 1qo6A1 ASN 50 HB2 -1.48 0.06 0.21 -0.04 2.88 1.63 1qo6A1 ASN 50 HB3 -0.48 -0.09 0.16 -0.04 2.79 2.34 1qo6A1 ASN 50 HD21 -0.24 0.01 -0.02 -0.04 7.03 6.75 1qo6A1 ASN 50 HD22 -1.57 -0.08 -0.09 -0.04 7.74 5.96 1qo6A1 SER 51 H -0.20 0.01 0.21 -0.55 8.46 7.93 1qo6A1 SER 51 HA -0.08 0.27 0.77 -0.75 4.49 4.69 1qo6A1 SER 51 HB2 -0.08 -0.06 -0.27 -0.04 3.95 3.50 1qo6A1 SER 51 HB3 -0.04 0.05 -0.17 -0.04 3.93 3.74 1qo6A1 ASN 52 H -0.06 0.03 -0.33 -0.55 8.53 7.63 1qo6A1 ASN 52 HA 0.04 -0.19 0.25 -0.75 4.76 4.10 1qo6A1 ASN 52 HB2 -0.00 -0.03 -0.15 -0.04 2.88 2.66 1qo6A1 ASN 52 HB3 0.00 0.24 -0.17 -0.04 2.79 2.82 1qo6A1 ASN 52 HD21 0.04 -0.05 0.04 -0.04 7.03 7.01 1qo6A1 ASN 52 HD22 0.04 -0.00 0.06 -0.04 7.74 7.79 1qo6A1 GLY 53 H -0.00 -0.02 -0.59 -0.55 8.43 7.26 1qo6A1 GLY 53 HA2 0.05 0.24 0.40 -0.51 4.01 4.19 1qo6A1 GLY 53 HA3 0.02 -0.19 0.07 -0.51 4.01 3.40 1qo6A1 GLU 54 H 0.01 0.12 0.08 -0.55 8.60 8.27 1qo6A1 GLU 54 HA 0.02 0.13 0.42 -0.75 4.29 4.10 1qo6A1 GLU 54 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 1qo6A1 GLU 54 HB3 0.00 0.13 -0.56 -0.04 1.99 1.53 1qo6A1 GLU 54 HG2 0.01 -0.19 -0.44 -0.04 2.34 1.68 1qo6A1 GLU 54 HG3 0.02 0.18 -0.39 -0.04 2.34 2.11 1qo6A1 PRO 55 HA 0.03 -0.03 0.45 -0.51 4.44 4.37 1qo6A1 PRO 55 HB2 0.03 0.13 0.16 -0.04 2.28 2.55 1qo6A1 PRO 55 HB3 0.02 -0.02 0.14 -0.04 2.02 2.12 1qo6A1 PRO 55 HG2 0.02 0.06 0.14 -0.04 2.03 2.21 1qo6A1 PRO 55 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 1qo6A1 PRO 55 HD2 0.02 0.13 0.19 -0.04 3.68 3.97 1qo6A1 PRO 55 HD3 0.02 0.12 0.16 -0.04 3.65 3.90 1qo6A1 CYS 56 H 0.04 0.07 0.30 -0.55 8.50 8.36 1qo6A1 CYS 56 HA 0.07 0.08 0.28 -0.75 4.58 4.26 1qo6A1 CYS 56 HB2 0.08 -0.06 0.01 -0.04 2.97 2.95 1qo6A1 CYS 56 HB3 0.15 -0.06 0.15 -0.04 2.97 3.17 1qo6A1 VAL 57 H 0.16 0.68 0.11 -0.55 8.24 8.64 1qo6A1 VAL 57 HA 0.07 0.27 0.82 -0.75 4.13 4.53 1qo6A1 VAL 57 HB 0.08 0.17 -0.37 -0.04 2.12 1.95 1qo6A1 VAL 57 HG13 0.14 -0.07 -0.56 -0.04 0.97 0.43 1qo6A1 VAL 57 HG23 0.07 -0.00 -0.07 -0.04 0.95 0.91 1qo6A1 LEU 58 H 0.06 0.18 -0.19 -0.55 8.37 7.87 1qo6A1 LEU 58 HA -0.03 0.14 0.60 -0.75 4.35 4.30 1qo6A1 LEU 58 HB2 -0.27 0.02 0.03 -0.04 1.64 1.38 1qo6A1 LEU 58 HB3 -0.65 0.05 0.11 -0.04 1.64 1.11 1qo6A1 LEU 58 HG -0.08 -0.04 -0.41 -0.04 1.64 1.07 1qo6A1 LEU 58 HD13 0.27 -0.03 -0.21 -0.04 0.93 0.92 1qo6A1 LEU 58 HD23 -0.00 0.04 -0.13 -0.04 0.89 0.75 1qo6A1 PRO 59 HA -0.51 0.28 0.41 -0.51 4.44 4.10 1qo6A1 PRO 59 HB2 -0.75 0.06 -0.15 -0.04 2.28 1.40 1qo6A1 PRO 59 HB3 -1.86 -0.08 -0.11 -0.04 2.02 -0.07 1qo6A1 PRO 59 HG2 -0.43 0.05 0.09 -0.04 2.03 1.70 1qo6A1 PRO 59 HG3 -1.18 0.01 0.04 -0.04 2.03 0.86 1qo6A1 PRO 59 HD2 -0.19 0.12 0.27 -0.04 3.68 3.84 1qo6A1 PRO 59 HD3 -0.31 0.05 0.19 -0.04 3.65 3.53 1qo6A1 PHE 60 H -0.89 0.36 0.27 -0.55 8.34 7.53 1qo6A1 PHE 60 HA 0.03 0.28 0.90 -0.75 4.62 5.07 1qo6A1 PHE 60 HB2 0.10 -0.10 0.15 -0.04 3.15 3.27 1qo6A1 PHE 60 HB3 0.04 0.28 0.05 -0.04 3.06 3.39 1qo6A1 PHE 60 HD2 0.11 0.03 -0.46 -0.04 7.28 6.91 1qo6A1 PHE 60 HE2 -0.43 -0.11 -0.11 -0.04 7.38 6.68 1qo6A1 PHE 60 HZ -0.64 0.13 -0.08 -0.04 7.32 6.70 1qo6A1 THR 61 H 0.39 0.19 0.19 -0.55 8.28 8.51 1qo6A1 THR 61 HA 0.35 0.41 1.18 -0.75 4.39 5.58 1qo6A1 THR 61 HB 0.19 -0.10 0.04 -0.04 4.32 4.41 1qo6A1 THR 61 HG23 0.11 -0.03 -0.15 -0.04 1.22 1.11 1qo6A1 TYR 62 H 0.68 0.47 0.01 -0.55 8.29 8.89 1qo6A1 TYR 62 HA 0.26 0.12 0.83 -0.75 4.56 5.02 1qo6A1 TYR 62 HB2 0.04 0.02 -0.23 -0.04 3.06 2.86 1qo6A1 TYR 62 HB3 0.10 0.01 -0.10 -0.04 2.98 2.95 1qo6A1 TYR 62 HD2 0.16 -0.02 -0.14 -0.04 7.15 7.11 1qo6A1 TYR 62 HE2 0.26 0.16 -0.28 -0.04 6.85 6.95 1qo6A1 ASN 63 H -0.25 0.21 0.10 -0.55 8.53 8.05 1qo6A1 ASN 63 HA -0.22 0.07 0.34 -0.75 4.76 4.19 1qo6A1 ASN 63 HB2 -0.26 -0.01 -0.52 -0.04 2.88 2.05 1qo6A1 ASN 63 HB3 0.01 0.02 0.18 -0.04 2.79 2.96 1qo6A1 ASN 63 HD21 0.08 0.02 0.00 -0.04 7.03 7.09 1qo6A1 ASN 63 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1qo6A1 GLY 64 H 0.09 -0.02 -0.71 -0.55 8.43 7.24 1qo6A1 GLY 64 HA2 0.03 0.23 0.80 -0.51 4.01 4.56 1qo6A1 GLY 64 HA3 0.05 -0.00 0.24 -0.51 4.01 3.79 1qo6A1 ARG 65 H 0.13 0.27 -0.31 -0.55 8.46 8.00 1qo6A1 ARG 65 HA -0.04 0.23 0.80 -0.75 4.34 4.58 1qo6A1 ARG 65 HB2 -0.27 -0.08 0.21 -0.04 1.90 1.71 1qo6A1 ARG 65 HB3 -0.05 0.03 0.00 -0.04 1.80 1.74 1qo6A1 ARG 65 HG2 0.19 0.04 -0.05 -0.04 1.67 1.80 1qo6A1 ARG 65 HG3 -0.56 -0.01 -0.02 -0.04 1.67 1.04 1qo6A1 ARG 65 HD2 0.08 -0.01 -0.05 -0.04 3.22 3.20 1qo6A1 ARG 65 HD3 0.27 0.16 0.09 -0.04 3.22 3.70 1qo6A1 THR 66 H -0.36 0.20 0.20 -0.55 8.28 7.77 1qo6A1 THR 66 HA 0.00 0.38 1.12 -0.75 4.39 5.14 1qo6A1 THR 66 HB -0.06 -0.04 0.00 -0.04 4.32 4.18 1qo6A1 THR 66 HG23 -0.16 0.03 -0.17 -0.04 1.22 0.88 1qo6A1 PHE 67 H -0.17 0.55 0.18 -0.55 8.34 8.34 1qo6A1 PHE 67 HA -0.10 0.13 0.83 -0.75 4.62 4.72 1qo6A1 PHE 67 HB2 -1.03 -0.07 0.08 -0.04 3.15 2.09 1qo6A1 PHE 67 HB3 -0.30 0.20 0.08 -0.04 3.06 3.00 1qo6A1 PHE 67 HD2 0.06 0.03 -0.16 -0.04 7.28 7.16 1qo6A1 PHE 67 HE2 0.17 -0.04 -0.08 -0.04 7.38 7.39 1qo6A1 PHE 67 HZ 0.20 0.08 -0.08 -0.04 7.32 7.48 1qo6A1 TYR 68 H 0.22 0.24 0.09 -0.55 8.29 8.28 1qo6A1 TYR 68 HA -0.21 0.03 0.57 -0.75 4.56 4.19 1qo6A1 TYR 68 HB2 -0.14 0.02 0.03 -0.04 3.06 2.92 1qo6A1 TYR 68 HB3 -0.11 0.01 0.09 -0.04 2.98 2.93 1qo6A1 TYR 68 HD2 -0.12 -0.08 -0.09 -0.04 7.15 6.83 1qo6A1 TYR 68 HE2 -0.04 -0.02 -0.14 -0.04 6.85 6.61 1qo6A1 SER 69 H -0.14 0.12 -0.49 -0.55 8.46 7.40 1qo6A1 SER 69 HA -0.06 0.03 0.34 -0.75 4.49 4.04 1qo6A1 SER 69 HB2 -0.05 0.08 -0.07 -0.04 3.95 3.87 1qo6A1 SER 69 HB3 -0.03 -0.01 -0.22 -0.04 3.93 3.63 1qo6A1 CYS 70 H -0.05 0.07 0.02 -0.55 8.50 8.00 1qo6A1 CYS 70 HA -0.18 0.19 0.18 -0.75 4.58 4.01 1qo6A1 CYS 70 HB2 -0.07 0.03 -0.13 -0.04 2.97 2.75 1qo6A1 CYS 70 HB3 -0.11 -0.11 -0.13 -0.04 2.97 2.58 1qo6A1 THR 71 H -0.52 0.20 0.35 -0.55 8.28 7.75 1qo6A1 THR 71 HA -0.20 0.06 0.38 -0.75 4.39 3.87 1qo6A1 THR 71 HB -0.26 0.38 -0.07 -0.04 4.32 4.33 1qo6A1 THR 71 HG23 -1.36 -0.03 -0.19 -0.04 1.22 -0.40 1qo6A1 THR 72 H -0.11 0.24 0.04 -0.55 8.28 7.91 1qo6A1 THR 72 HA 0.13 0.26 0.90 -0.75 4.39 4.92 1qo6A1 THR 72 HB 0.10 0.02 0.13 -0.04 4.32 4.52 1qo6A1 THR 72 HG23 0.15 0.04 -0.75 -0.04 1.22 0.61 1qo6A1 GLU 73 H -0.12 0.17 -0.25 -0.55 8.60 7.86 1qo6A1 GLU 73 HA 0.16 0.25 0.70 -0.75 4.29 4.65 1qo6A1 GLU 73 HB2 0.11 -0.00 -0.03 -0.04 2.09 2.13 1qo6A1 GLU 73 HB3 0.30 0.07 0.11 -0.04 1.99 2.42 1qo6A1 GLU 73 HG2 0.11 -0.17 -0.07 -0.04 2.34 2.17 1qo6A1 GLU 73 HG3 0.40 0.06 -0.02 -0.04 2.34 2.74 1qo6A1 GLY 74 H 0.53 0.00 -0.37 -0.55 8.43 8.04 1qo6A1 GLY 74 HA2 0.10 0.00 0.22 -0.51 4.01 3.82 1qo6A1 GLY 74 HA3 0.43 0.25 0.84 -0.51 4.01 5.02 1qo6A1 ARG 75 H 0.20 0.16 -0.17 -0.55 8.46 8.10 1qo6A1 ARG 75 HA 0.01 0.25 0.74 -0.75 4.34 4.59 1qo6A1 ARG 75 HB2 -0.03 -0.22 0.16 -0.04 1.90 1.76 1qo6A1 ARG 75 HB3 -0.06 0.16 -0.02 -0.04 1.80 1.84 1qo6A1 ARG 75 HG2 0.25 -0.13 -0.03 -0.04 1.67 1.72 1qo6A1 ARG 75 HG3 0.11 -0.25 0.02 -0.04 1.67 1.51 1qo6A1 ARG 75 HD2 -0.11 0.03 -0.09 -0.04 3.22 3.01 1qo6A1 ARG 75 HD3 0.48 0.49 0.10 -0.04 3.22 4.25 1qo6A1 GLN 76 H -0.01 0.17 0.12 -0.55 8.47 8.20 1qo6A1 GLN 76 HA 0.03 0.28 0.85 -0.75 4.36 4.77 1qo6A1 GLN 76 HB2 -0.00 0.01 0.06 -0.04 2.15 2.18 1qo6A1 GLN 76 HB3 0.01 0.05 0.14 -0.04 2.02 2.19 1qo6A1 GLN 76 HG2 0.03 0.00 -0.42 -0.04 2.40 1.97 1qo6A1 GLN 76 HG3 0.01 -0.00 -0.04 -0.04 2.39 2.32 1qo6A1 GLN 76 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1qo6A1 GLN 76 HE22 0.01 0.01 -0.03 -0.04 7.69 7.65 1qo6A1 ASP 77 H -0.05 -0.07 -0.09 -0.55 8.40 7.64 1qo6A1 ASP 77 HA -0.05 0.27 0.85 -0.75 4.63 4.95 1qo6A1 ASP 77 HB2 -0.54 0.07 -0.03 -0.04 2.71 2.16 1qo6A1 ASP 77 HB3 -0.23 0.07 0.05 -0.04 2.70 2.54 1qo6A1 GLY 78 H -0.02 -0.12 0.09 -0.55 8.43 7.84 1qo6A1 GLY 78 HA2 0.11 0.29 0.89 -0.51 4.01 4.79 1qo6A1 GLY 78 HA3 0.09 0.06 0.21 -0.51 4.01 3.86 1qo6A1 HIS 79 H 0.10 -0.15 0.11 -0.55 8.41 7.93 1qo6A1 HIS 79 HA 0.03 0.19 0.75 -0.75 4.63 4.85 1qo6A1 HIS 79 HB2 0.07 -0.06 0.13 -0.04 3.26 3.37 1qo6A1 HIS 79 HB3 -0.29 0.08 0.04 -0.04 3.20 2.98 1qo6A1 HIS 79 HD2 -0.32 0.01 -0.00 -0.04 6.97 6.61 1qo6A1 HIS 79 HE1 -0.02 0.08 -0.13 -0.04 7.75 7.64 1qo6A1 LEU 80 H 0.14 0.27 0.21 -0.55 8.37 8.44 1qo6A1 LEU 80 HA 0.03 0.02 0.21 -0.75 4.35 3.86 1qo6A1 LEU 80 HB2 0.06 0.21 0.09 -0.04 1.64 1.96 1qo6A1 LEU 80 HB3 -0.00 -0.08 -0.14 -0.04 1.64 1.38 1qo6A1 LEU 80 HG -0.03 -0.09 -0.16 -0.04 1.64 1.32 1qo6A1 LEU 80 HD13 0.06 0.03 -0.03 -0.04 0.93 0.95 1qo6A1 LEU 80 HD23 0.00 0.01 -0.16 -0.04 0.89 0.70 1qo6A1 TRP 81 H -0.35 0.34 0.39 -0.55 7.97 7.80 1qo6A1 TRP 81 HA 0.02 0.15 1.02 -0.75 4.62 5.05 1qo6A1 TRP 81 HB2 -0.32 0.06 0.09 -0.04 3.23 3.02 1qo6A1 TRP 81 HB3 -0.01 -0.03 -0.16 -0.04 3.23 2.99 1qo6A1 TRP 81 HD1 -0.06 0.23 0.13 -0.04 7.22 7.48 1qo6A1 TRP 81 HE1 -0.26 -0.47 -0.02 -0.04 10.20 9.40 1qo6A1 TRP 81 HE3 -0.51 0.17 -0.36 -0.04 7.59 6.85 1qo6A1 TRP 81 HZ2 -1.15 -0.04 -0.20 -0.04 7.44 6.01 1qo6A1 TRP 81 HZ3 -1.41 -0.04 -0.28 -0.04 7.13 5.36 1qo6A1 TRP 81 HH2 -2.00 -0.02 -0.17 -0.04 7.19 4.96 1qo6A1 CYS 82 H 0.23 0.86 0.39 -0.55 8.50 9.42 1qo6A1 CYS 82 HA -0.12 0.22 0.80 -0.75 4.58 4.72 1qo6A1 CYS 82 HB2 0.17 -0.03 0.02 -0.04 2.97 3.09 1qo6A1 CYS 82 HB3 0.03 -0.03 -0.21 -0.04 2.97 2.72 1qo6A1 SER 83 H 0.12 0.16 0.09 -0.55 8.46 8.29 1qo6A1 SER 83 HA 0.01 0.28 1.06 -0.75 4.49 5.09 1qo6A1 SER 83 HB2 -0.38 0.06 0.01 -0.04 3.95 3.60 1qo6A1 SER 83 HB3 -1.26 -0.01 -0.01 -0.04 3.93 2.61 1qo6A1 THR 84 H 0.06 0.56 0.20 -0.55 8.28 8.56 1qo6A1 THR 84 HA 0.06 0.21 0.75 -0.75 4.39 4.65 1qo6A1 THR 84 HB 0.02 0.11 -0.11 -0.04 4.32 4.30 1qo6A1 THR 84 HG23 0.02 0.00 -0.47 -0.04 1.22 0.73 1qo6A1 THR 85 H 0.07 0.08 0.03 -0.55 8.28 7.91 1qo6A1 THR 85 HA 0.05 0.25 0.92 -0.75 4.39 4.85 1qo6A1 THR 85 HB 0.05 -0.07 -0.00 -0.04 4.32 4.26 1qo6A1 THR 85 HG23 0.03 0.00 -0.02 -0.04 1.22 1.18 1qo6A1 SER 86 H 0.06 0.26 0.07 -0.55 8.46 8.31 1qo6A1 SER 86 HA 0.11 0.16 0.33 -0.75 4.49 4.33 1qo6A1 SER 86 HB2 0.06 0.00 -0.04 -0.04 3.95 3.93 1qo6A1 SER 86 HB3 0.06 0.08 0.10 -0.04 3.93 4.14 1qo6A1 ASN 87 H 0.06 -0.01 -0.81 -0.55 8.53 7.23 1qo6A1 ASN 87 HA 0.09 0.21 0.97 -0.75 4.76 5.28 1qo6A1 ASN 87 HB2 0.04 0.04 0.01 -0.04 2.88 2.93 1qo6A1 ASN 87 HB3 0.02 -0.07 0.21 -0.04 2.79 2.91 1qo6A1 ASN 87 HD21 0.03 0.01 -0.03 -0.04 7.03 7.00 1qo6A1 ASN 87 HD22 0.03 0.05 -0.03 -0.04 7.74 7.75 1qo6A1 TYR 88 H 0.20 0.39 0.05 -0.55 8.29 8.37 1qo6A1 TYR 88 HA -0.01 -0.06 0.64 -0.75 4.56 4.37 1qo6A1 TYR 88 HB2 -0.08 0.03 0.07 -0.04 3.06 3.04 1qo6A1 TYR 88 HB3 -0.01 0.09 0.11 -0.04 2.98 3.13 1qo6A1 TYR 88 HD2 0.07 0.04 -0.29 -0.04 7.15 6.93 1qo6A1 TYR 88 HE2 0.07 0.06 -0.12 -0.04 6.85 6.82 1qo6A1 GLU 89 H 0.13 0.13 -0.06 -0.55 8.60 8.26 1qo6A1 GLU 89 HA -0.10 0.16 0.48 -0.75 4.29 4.08 1qo6A1 GLU 89 HB2 0.07 0.00 0.04 -0.04 2.09 2.16 1qo6A1 GLU 89 HB3 0.04 0.06 0.12 -0.04 1.99 2.17 1qo6A1 GLU 89 HG2 0.18 -0.01 0.06 -0.04 2.34 2.53 1qo6A1 GLU 89 HG3 0.30 -0.05 0.09 -0.04 2.34 2.64 1qo6A1 GLN 90 H -0.04 -0.07 -0.75 -0.55 8.47 7.06 1qo6A1 GLN 90 HA -0.05 0.26 0.87 -0.75 4.36 4.69 1qo6A1 GLN 90 HB2 -0.01 0.04 -0.02 -0.04 2.15 2.13 1qo6A1 GLN 90 HB3 -0.00 -0.11 -0.00 -0.04 2.02 1.86 1qo6A1 GLN 90 HG2 -0.00 -0.03 -0.05 -0.04 2.40 2.27 1qo6A1 GLN 90 HG3 -0.02 0.05 -0.38 -0.04 2.39 2.00 1qo6A1 GLN 90 HE21 -0.02 -0.02 -0.13 -0.04 6.97 6.76 1qo6A1 GLN 90 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.61 1qo6A1 ASP 91 H -0.06 0.26 0.15 -0.55 8.40 8.20 1qo6A1 ASP 91 HA -0.06 0.22 0.80 -0.75 4.63 4.84 1qo6A1 ASP 91 HB2 -0.02 -0.09 0.19 -0.04 2.71 2.75 1qo6A1 ASP 91 HB3 -0.04 0.02 0.08 -0.04 2.70 2.72 1qo6A1 GLN 92 H -0.22 0.02 0.22 -0.55 8.47 7.95 1qo6A1 GLN 92 HA -0.92 0.15 0.37 -0.75 4.36 3.21 1qo6A1 GLN 92 HB2 -0.21 0.12 -0.60 -0.04 2.15 1.43 1qo6A1 GLN 92 HB3 -0.16 -0.03 0.19 -0.04 2.02 1.98 1qo6A1 GLN 92 HG2 -0.19 0.00 -0.04 -0.04 2.40 2.13 1qo6A1 GLN 92 HG3 -0.26 -0.08 0.07 -0.04 2.39 2.08 1qo6A1 GLN 92 HE21 -0.28 -0.06 -0.47 -0.04 6.97 6.12 1qo6A1 GLN 92 HE22 -0.36 -0.12 -0.03 -0.04 7.69 7.14 1qo6A1 LYS 93 H -0.04 -0.04 -0.36 -0.55 8.42 7.43 1qo6A1 LYS 93 HA -0.11 0.15 0.41 -0.75 4.32 4.02 1qo6A1 LYS 93 HB2 0.01 -0.13 0.08 -0.04 1.87 1.78 1qo6A1 LYS 93 HB3 -0.03 0.02 -0.09 -0.04 1.79 1.65 1qo6A1 LYS 93 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.33 1qo6A1 LYS 93 HG3 -0.06 0.09 -0.05 -0.04 1.46 1.41 1qo6A1 LYS 93 HD2 -0.09 0.06 -0.23 -0.04 1.69 1.38 1qo6A1 LYS 93 HD3 -0.07 -0.19 -0.41 -0.04 1.68 0.97 1qo6A1 LYS 93 HE2 -0.05 -0.05 0.02 -0.04 2.99 2.87 1qo6A1 LYS 93 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1qo6A1 TYR 94 H -0.31 0.27 0.28 -0.55 8.29 7.98 1qo6A1 TYR 94 HA -0.01 0.07 1.01 -0.75 4.56 4.88 1qo6A1 TYR 94 HB2 0.02 0.21 0.13 -0.04 3.06 3.38 1qo6A1 TYR 94 HB3 0.00 -0.01 -0.22 -0.04 2.98 2.71 1qo6A1 TYR 94 HD2 -0.23 0.14 -0.21 -0.04 7.15 6.80 1qo6A1 TYR 94 HE2 -0.87 -0.01 -0.10 -0.04 6.85 5.82 1qo6A1 SER 95 H 0.24 0.76 0.34 -0.55 8.46 9.26 1qo6A1 SER 95 HA -0.15 -0.05 1.01 -0.75 4.49 4.55 1qo6A1 SER 95 HB2 -0.00 0.14 0.04 -0.04 3.95 4.09 1qo6A1 SER 95 HB3 -0.03 -0.08 -0.03 -0.04 3.93 3.74 1qo6A1 PHE 96 H -0.01 0.26 0.12 -0.55 8.34 8.16 1qo6A1 PHE 96 HA 0.12 0.28 1.00 -0.75 4.62 5.26 1qo6A1 PHE 96 HB2 -0.21 0.24 0.13 -0.04 3.15 3.27 1qo6A1 PHE 96 HB3 -0.29 -0.01 0.17 -0.04 3.06 2.89 1qo6A1 PHE 96 HD2 0.22 0.15 -0.06 -0.04 7.28 7.55 1qo6A1 PHE 96 HE2 0.15 0.01 -0.02 -0.04 7.38 7.48 1qo6A1 PHE 96 HZ 0.17 0.02 -0.03 -0.04 7.32 7.44 1qo6A1 CYS 97 H 0.01 0.48 0.29 -0.55 8.50 8.73 1qo6A1 CYS 97 HA -0.25 0.35 0.73 -0.75 4.58 4.65 1qo6A1 CYS 97 HB2 0.00 -0.09 -0.22 -0.04 2.97 2.62 1qo6A1 CYS 97 HB3 -0.02 -0.04 -0.11 -0.04 2.97 2.76 1qo6A1 THR 98 H 0.10 0.23 0.07 -0.55 8.28 8.13 1qo6A1 THR 98 HA 0.26 0.21 0.77 -0.75 4.39 4.88 1qo6A1 THR 98 HB 0.29 0.03 -0.05 -0.04 4.32 4.56 1qo6A1 THR 98 HG23 0.26 -0.01 0.01 -0.04 1.22 1.45 1qo6A1 ASP 99 H 0.08 0.08 0.04 -0.55 8.40 8.05 1qo6A1 ASP 99 HA 0.01 0.02 0.39 -0.75 4.63 4.29 1qo6A1 ASP 99 HB2 0.03 -0.08 -0.38 -0.04 2.71 2.23 1qo6A1 ASP 99 HB3 0.06 0.15 0.40 -0.04 2.70 3.26 1qo6A1 HIS 100 H 0.12 0.56 -0.32 -0.55 8.41 8.23 1qo6A1 HIS 100 HA 0.01 0.21 0.92 -0.75 4.63 5.01 1qo6A1 HIS 100 HB2 0.01 0.01 0.03 -0.04 3.26 3.27 1qo6A1 HIS 100 HB3 0.00 -0.04 0.11 -0.04 3.20 3.23 1qo6A1 HIS 100 HD2 -0.00 -0.00 -0.02 -0.04 6.97 6.90 1qo6A1 HIS 100 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.69 1qo6A1 THR 101 H 0.12 0.29 0.03 -0.55 8.28 8.17 1qo6A1 THR 101 HA 0.03 0.17 0.39 -0.75 4.39 4.23 1qo6A1 THR 101 HB 0.01 0.11 -0.02 -0.04 4.32 4.38 1qo6A1 THR 101 HG23 -0.08 0.01 -0.12 -0.04 1.22 0.98