============================================================================= 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 45.492 6.713 -47.204 -99.200 -91.000 HIS 3 0.900 45.963 2.322 -41.432 -99.200 -91.000 TYR 12 0.840 41.832 4.551 -32.727 -99.200 -91.000 TRP 18 1.040 40.401 6.646 -29.971 -99.200 -91.000 TRP6 18 1.020 41.753 7.676 -31.606 -99.200 -91.000 TYR 47 0.840 24.325 29.077 -26.663 -99.200 -91.000 PHE 60 1.000 24.659 13.115 -29.951 -99.200 -91.000 TYR 62 0.840 22.331 13.997 -36.795 -99.200 -91.000 PHE 67 1.000 28.217 13.510 -34.097 -99.200 -91.000 TYR 68 0.840 32.489 9.162 -27.302 -99.200 -91.000 HIS 79 0.900 23.760 29.182 -34.162 -99.200 -91.000 TRP 81 1.040 23.104 19.508 -33.506 -99.200 -91.000 TRP6 81 1.020 22.416 17.305 -33.018 -99.200 -91.000 TYR 88 0.840 17.877 14.457 -32.412 -99.200 -91.000 TYR 94 0.840 18.067 21.073 -31.966 -99.200 -91.000 PHE 96 1.000 20.949 25.726 -31.100 -99.200 -91.000 HIS 100 0.900 36.225 28.433 -24.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qo6A44 TYR 1 HA 0.05 -0.03 0.16 -0.75 4.56 3.98 1qo6A44 TYR 1 HB2 0.10 0.01 0.01 -0.04 3.06 3.14 1qo6A44 TYR 1 HB3 0.10 -0.02 -0.16 -0.04 2.98 2.86 1qo6A44 TYR 1 HD2 -0.02 0.01 -0.02 -0.04 7.15 7.08 1qo6A44 TYR 1 HE2 -0.00 0.03 -0.00 -0.04 6.85 6.83 1qo6A44 GLY 2 H -0.43 0.10 0.04 -0.55 8.43 7.60 1qo6A44 GLY 2 HA2 -0.11 0.01 0.40 -0.51 4.01 3.80 1qo6A44 GLY 2 HA3 0.01 0.17 0.69 -0.51 4.01 4.37 1qo6A44 HIS 3 H 0.22 0.39 0.06 -0.55 8.41 8.54 1qo6A44 HIS 3 HA 0.07 -0.10 0.61 -0.75 4.63 4.45 1qo6A44 HIS 3 HB2 0.03 0.03 0.08 -0.04 3.26 3.37 1qo6A44 HIS 3 HB3 0.01 0.05 -0.04 -0.04 3.20 3.18 1qo6A44 HIS 3 HD2 -0.00 0.13 -0.19 -0.04 6.97 6.86 1qo6A44 HIS 3 HE1 0.05 -0.01 -0.06 -0.04 7.75 7.69 1qo6A44 CYS 4 H 0.10 0.67 -0.07 -0.55 8.50 8.65 1qo6A44 CYS 4 HA 0.09 0.22 0.87 -0.75 4.58 5.01 1qo6A44 CYS 4 HB2 0.20 -0.04 -0.19 -0.04 2.97 2.89 1qo6A44 CYS 4 HB3 0.12 0.15 -0.15 -0.04 2.97 3.04 1qo6A44 VAL 5 H 0.07 0.29 0.11 -0.55 8.24 8.15 1qo6A44 VAL 5 HA -0.11 0.04 0.84 -0.75 4.13 4.15 1qo6A44 VAL 5 HB -0.07 -0.02 0.04 -0.04 2.12 2.02 1qo6A44 VAL 5 HG13 -0.05 0.03 -0.21 -0.04 0.97 0.70 1qo6A44 VAL 5 HG23 0.00 0.02 -0.06 -0.04 0.95 0.87 1qo6A44 THR 6 H -0.11 0.09 0.06 -0.55 8.28 7.77 1qo6A44 THR 6 HA 0.12 0.19 0.46 -0.75 4.39 4.40 1qo6A44 THR 6 HB 0.15 0.06 0.11 -0.04 4.32 4.60 1qo6A44 THR 6 HG23 -0.02 0.00 -0.01 -0.04 1.22 1.15 1qo6A44 ASP 7 H 0.05 0.10 0.09 -0.55 8.40 8.09 1qo6A44 ASP 7 HA 0.02 0.09 0.33 -0.75 4.63 4.33 1qo6A44 ASP 7 HB2 0.03 -0.05 0.13 -0.04 2.71 2.78 1qo6A44 ASP 7 HB3 0.01 0.03 -0.04 -0.04 2.70 2.66 1qo6A44 SER 8 H -0.02 -0.15 -0.42 -0.55 8.46 7.32 1qo6A44 SER 8 HA -0.03 0.12 0.20 -0.75 4.49 4.03 1qo6A44 SER 8 HB2 -0.01 0.19 0.38 -0.04 3.95 4.47 1qo6A44 SER 8 HB3 -0.01 -0.11 -0.31 -0.04 3.93 3.46 1qo6A44 GLY 9 H -0.08 0.10 -0.04 -0.55 8.43 7.86 1qo6A44 GLY 9 HA2 -0.08 -0.01 0.30 -0.51 4.01 3.72 1qo6A44 GLY 9 HA3 -0.07 0.18 0.54 -0.51 4.01 4.15 1qo6A44 VAL 10 H -0.18 -0.03 0.14 -0.55 8.24 7.61 1qo6A44 VAL 10 HA -0.33 0.15 0.46 -0.75 4.13 3.65 1qo6A44 VAL 10 HB -0.87 -0.09 0.02 -0.04 2.12 1.13 1qo6A44 VAL 10 HG13 -1.19 0.02 -0.00 -0.04 0.97 -0.24 1qo6A44 VAL 10 HG23 -0.22 0.00 0.07 -0.04 0.95 0.75 1qo6A44 VAL 11 H -0.46 0.15 0.10 -0.55 8.24 7.48 1qo6A44 VAL 11 HA -0.20 0.20 0.95 -0.75 4.13 4.33 1qo6A44 VAL 11 HB -0.13 -0.04 0.20 -0.04 2.12 2.10 1qo6A44 VAL 11 HG13 -0.00 0.04 -0.07 -0.04 0.97 0.89 1qo6A44 VAL 11 HG23 -0.12 0.04 -0.18 -0.04 0.95 0.64 1qo6A44 TYR 12 H -0.29 0.49 0.23 -0.55 8.29 8.17 1qo6A44 TYR 12 HA -0.11 0.10 0.67 -0.75 4.56 4.46 1qo6A44 TYR 12 HB2 -0.23 0.12 0.00 -0.04 3.06 2.91 1qo6A44 TYR 12 HB3 -0.09 -0.12 0.13 -0.04 2.98 2.85 1qo6A44 TYR 12 HD2 -0.56 0.03 -0.17 -0.04 7.15 6.41 1qo6A44 TYR 12 HE2 -0.94 -0.01 -0.11 -0.04 6.85 5.75 1qo6A44 SER 13 H 0.13 0.14 0.18 -0.55 8.46 8.36 1qo6A44 SER 13 HA -0.22 0.07 0.97 -0.75 4.49 4.56 1qo6A44 SER 13 HB2 -0.05 -0.04 0.05 -0.04 3.95 3.87 1qo6A44 SER 13 HB3 -0.13 0.09 -0.10 -0.04 3.93 3.75 1qo6A44 VAL 14 H -0.04 0.36 0.17 -0.55 8.24 8.18 1qo6A44 VAL 14 HA 0.03 0.14 0.32 -0.75 4.13 3.87 1qo6A44 VAL 14 HB -0.04 0.29 0.22 -0.04 2.12 2.54 1qo6A44 VAL 14 HG13 -0.06 -0.06 0.02 -0.04 0.97 0.83 1qo6A44 VAL 14 HG23 -0.03 -0.01 -0.10 -0.04 0.95 0.77 1qo6A44 GLY 15 H 0.07 0.05 0.30 -0.55 8.43 8.31 1qo6A44 GLY 15 HA2 0.03 0.15 0.89 -0.51 4.01 4.57 1qo6A44 GLY 15 HA3 0.02 -0.07 0.34 -0.51 4.01 3.79 1qo6A44 MET 16 H 0.11 0.12 0.22 -0.55 8.47 8.38 1qo6A44 MET 16 HA 0.10 0.12 0.64 -0.75 4.52 4.63 1qo6A44 MET 16 HB2 0.18 -0.19 0.27 -0.04 2.15 2.37 1qo6A44 MET 16 HB3 0.16 -0.05 0.07 -0.04 2.03 2.17 1qo6A44 MET 16 HG2 0.36 -0.01 -0.00 -0.04 2.63 2.94 1qo6A44 MET 16 HG3 0.16 0.06 0.08 -0.04 2.56 2.82 1qo6A44 MET 16 HE3 0.12 0.02 0.08 -0.04 2.10 2.28 1qo6A44 GLN 17 H 0.06 0.21 0.22 -0.55 8.47 8.42 1qo6A44 GLN 17 HA -0.19 0.11 0.98 -0.75 4.36 4.51 1qo6A44 GLN 17 HB2 -0.07 -0.00 0.25 -0.04 2.15 2.28 1qo6A44 GLN 17 HB3 -0.14 0.01 0.07 -0.04 2.02 1.92 1qo6A44 GLN 17 HG2 -0.17 -0.02 -0.04 -0.04 2.40 2.12 1qo6A44 GLN 17 HG3 -0.08 0.08 -0.16 -0.04 2.39 2.20 1qo6A44 GLN 17 HE21 -0.19 -0.01 0.02 -0.04 6.97 6.76 1qo6A44 GLN 17 HE22 -0.20 -0.01 0.04 -0.04 7.69 7.48 1qo6A44 TRP 18 H -0.39 0.41 0.27 -0.55 7.97 7.72 1qo6A44 TRP 18 HA -0.05 0.20 0.93 -0.75 4.62 4.95 1qo6A44 TRP 18 HB2 0.04 -0.04 0.16 -0.04 3.23 3.34 1qo6A44 TRP 18 HB3 -0.13 -0.04 -0.09 -0.04 3.23 2.93 1qo6A44 TRP 18 HD1 0.01 0.13 -0.30 -0.04 7.22 7.02 1qo6A44 TRP 18 HE1 0.01 -0.06 -0.20 -0.04 10.20 9.90 1qo6A44 TRP 18 HE3 -0.79 -0.06 -0.23 -0.04 7.59 6.46 1qo6A44 TRP 18 HZ2 -0.05 -0.03 -0.31 -0.04 7.44 7.01 1qo6A44 TRP 18 HZ3 -0.44 -0.07 0.05 -0.04 7.13 6.63 1qo6A44 TRP 18 HH2 -0.16 0.01 -0.44 -0.04 7.19 6.57 1qo6A44 LEU 19 H 0.26 0.23 0.21 -0.55 8.37 8.52 1qo6A44 LEU 19 HA -0.51 -0.15 1.16 -0.75 4.35 4.10 1qo6A44 LEU 19 HB2 -1.53 0.01 -0.08 -0.04 1.64 -0.00 1qo6A44 LEU 19 HB3 -0.15 0.01 0.09 -0.04 1.64 1.54 1qo6A44 LEU 19 HG -0.24 0.29 -0.10 -0.04 1.64 1.55 1qo6A44 LEU 19 HD13 -0.67 -0.05 -0.21 -0.04 0.93 -0.04 1qo6A44 LEU 19 HD23 0.14 0.01 -0.08 -0.04 0.89 0.92 1qo6A44 LYS 20 H -0.17 0.79 0.52 -0.55 8.42 9.01 1qo6A44 LYS 20 HA 0.14 0.19 0.99 -0.75 4.32 4.89 1qo6A44 LYS 20 HB2 0.32 -0.03 -0.07 -0.04 1.87 2.05 1qo6A44 LYS 20 HB3 0.04 -0.00 -0.03 -0.04 1.79 1.76 1qo6A44 LYS 20 HG2 0.06 0.01 -0.29 -0.04 1.46 1.20 1qo6A44 LYS 20 HG3 0.12 -0.01 0.09 -0.04 1.46 1.62 1qo6A44 LYS 20 HD2 0.10 0.02 -0.05 -0.04 1.69 1.72 1qo6A44 LYS 20 HD3 0.21 -0.04 -0.08 -0.04 1.68 1.73 1qo6A44 LYS 20 HE2 0.04 -0.03 -0.19 -0.04 2.99 2.77 1qo6A44 LYS 20 HE3 0.05 0.03 -0.17 -0.04 2.99 2.86 1qo6A44 THR 21 H 0.06 0.22 0.15 -0.55 8.28 8.16 1qo6A44 THR 21 HA 0.01 0.11 0.78 -0.75 4.39 4.53 1qo6A44 THR 21 HB 0.03 -0.06 -0.07 -0.04 4.32 4.18 1qo6A44 THR 21 HG23 0.02 0.02 -0.06 -0.04 1.22 1.17 1qo6A44 GLN 22 H 0.00 0.16 -0.14 -0.55 8.47 7.95 1qo6A44 GLN 22 HA 0.02 0.22 0.67 -0.75 4.36 4.51 1qo6A44 GLN 22 HB2 0.00 -0.04 0.04 -0.04 2.15 2.11 1qo6A44 GLN 22 HB3 0.00 0.05 0.18 -0.04 2.02 2.22 1qo6A44 GLN 22 HG2 0.01 -0.02 -0.26 -0.04 2.40 2.09 1qo6A44 GLN 22 HG3 -0.01 0.01 -0.10 -0.04 2.39 2.25 1qo6A44 GLN 22 HE21 0.02 0.00 -0.08 -0.04 6.97 6.87 1qo6A44 GLN 22 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 1qo6A44 GLY 23 H 0.02 0.16 -0.73 -0.55 8.43 7.33 1qo6A44 GLY 23 HA2 0.01 0.19 0.94 -0.51 4.01 4.64 1qo6A44 GLY 23 HA3 0.01 0.08 0.28 -0.51 4.01 3.88 1qo6A44 ASN 24 H 0.01 0.16 0.00 -0.55 8.53 8.15 1qo6A44 ASN 24 HA 0.01 0.27 0.91 -0.75 4.76 5.20 1qo6A44 ASN 24 HB2 0.01 -0.03 0.01 -0.04 2.88 2.82 1qo6A44 ASN 24 HB3 0.01 0.01 0.00 -0.04 2.79 2.77 1qo6A44 ASN 24 HD21 0.01 -0.02 0.00 -0.04 7.03 6.98 1qo6A44 ASN 24 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1qo6A44 LYS 25 H 0.01 -0.13 -0.17 -0.55 8.42 7.57 1qo6A44 LYS 25 HA 0.00 0.27 0.76 -0.75 4.32 4.60 1qo6A44 LYS 25 HB2 -0.00 -0.07 0.06 -0.04 1.87 1.82 1qo6A44 LYS 25 HB3 -0.01 0.02 0.20 -0.04 1.79 1.96 1qo6A44 LYS 25 HG2 -0.00 0.07 -0.01 -0.04 1.46 1.48 1qo6A44 LYS 25 HG3 0.00 -0.08 -0.17 -0.04 1.46 1.16 1qo6A44 LYS 25 HD2 0.00 -0.06 -0.07 -0.04 1.69 1.53 1qo6A44 LYS 25 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.66 1qo6A44 LYS 25 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.95 1qo6A44 LYS 25 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1qo6A44 GLN 26 H -0.01 0.22 0.22 -0.55 8.47 8.35 1qo6A44 GLN 26 HA -0.01 0.16 0.78 -0.75 4.36 4.54 1qo6A44 GLN 26 HB2 0.01 0.06 -0.20 -0.04 2.15 1.97 1qo6A44 GLN 26 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1qo6A44 GLN 26 HG2 -0.04 -0.12 0.07 -0.04 2.40 2.27 1qo6A44 GLN 26 HG3 0.03 0.04 0.07 -0.04 2.39 2.49 1qo6A44 GLN 26 HE21 0.00 -0.11 0.01 -0.04 6.97 6.84 1qo6A44 GLN 26 HE22 0.14 0.07 0.05 -0.04 7.69 7.91 1qo6A44 MET 27 H -0.08 0.40 0.23 -0.55 8.47 8.47 1qo6A44 MET 27 HA -0.11 0.08 0.71 -0.75 4.52 4.45 1qo6A44 MET 27 HB2 -0.05 -0.08 -0.43 -0.04 2.15 1.54 1qo6A44 MET 27 HB3 -0.09 -0.07 -0.14 -0.04 2.03 1.69 1qo6A44 MET 27 HG2 -0.10 0.19 -0.49 -0.04 2.63 2.19 1qo6A44 MET 27 HG3 -0.05 0.01 0.03 -0.04 2.56 2.50 1qo6A44 MET 27 HE3 -0.02 0.00 -0.16 -0.04 2.10 1.89 1qo6A44 LEU 28 H -0.23 0.43 0.21 -0.55 8.37 8.23 1qo6A44 LEU 28 HA -0.55 0.03 0.98 -0.75 4.35 4.06 1qo6A44 LEU 28 HB2 -0.51 0.05 0.10 -0.04 1.64 1.23 1qo6A44 LEU 28 HB3 -0.30 -0.05 0.19 -0.04 1.64 1.44 1qo6A44 LEU 28 HG -0.56 0.32 -0.08 -0.04 1.64 1.28 1qo6A44 LEU 28 HD13 -0.57 -0.02 -0.09 -0.04 0.93 0.21 1qo6A44 LEU 28 HD23 -0.26 -0.02 -0.11 -0.04 0.89 0.47 1qo6A44 CYS 29 H -0.82 0.23 0.28 -0.55 8.50 7.64 1qo6A44 CYS 29 HA -0.60 0.15 1.07 -0.75 4.58 4.45 1qo6A44 CYS 29 HB2 -0.33 -0.06 -0.18 -0.04 2.97 2.36 1qo6A44 CYS 29 HB3 -1.16 -0.02 -0.17 -0.04 2.97 1.58 1qo6A44 THR 30 H -0.68 0.82 0.31 -0.55 8.28 8.17 1qo6A44 THR 30 HA -1.22 0.20 0.98 -0.75 4.39 3.60 1qo6A44 THR 30 HB -0.32 0.02 0.04 -0.04 4.32 4.01 1qo6A44 THR 30 HG23 -0.14 0.00 -0.22 -0.04 1.22 0.83 1qo6A44 CYS 31 H 0.13 0.46 0.16 -0.55 8.50 8.70 1qo6A44 CYS 31 HA 0.10 0.12 1.12 -0.75 4.58 5.17 1qo6A44 CYS 31 HB2 0.17 0.15 -0.07 -0.04 2.97 3.18 1qo6A44 CYS 31 HB3 0.47 -0.05 -0.11 -0.04 2.97 3.24 1qo6A44 LEU 32 H -0.00 0.25 0.24 -0.55 8.37 8.31 1qo6A44 LEU 32 HA -0.01 0.14 0.49 -0.75 4.35 4.22 1qo6A44 LEU 32 HB2 -0.02 -0.25 0.22 -0.04 1.64 1.55 1qo6A44 LEU 32 HB3 -0.04 0.06 0.05 -0.04 1.64 1.67 1qo6A44 LEU 32 HG -0.01 0.17 -0.03 -0.04 1.64 1.73 1qo6A44 LEU 32 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.82 1qo6A44 LEU 32 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 1qo6A44 GLY 33 H -0.01 0.09 0.15 -0.55 8.43 8.10 1qo6A44 GLY 33 HA2 -0.02 0.03 0.33 -0.51 4.01 3.84 1qo6A44 GLY 33 HA3 -0.02 0.21 0.58 -0.51 4.01 4.27 1qo6A44 ASN 34 H -0.01 -0.02 0.02 -0.55 8.53 7.97 1qo6A44 ASN 34 HA -0.01 0.19 0.60 -0.75 4.76 4.79 1qo6A44 ASN 34 HB2 -0.01 0.04 0.06 -0.04 2.88 2.93 1qo6A44 ASN 34 HB3 -0.01 -0.01 0.06 -0.04 2.79 2.79 1qo6A44 ASN 34 HD21 -0.00 0.07 -0.66 -0.04 7.03 6.39 1qo6A44 ASN 34 HD22 -0.01 -0.03 -0.22 -0.04 7.74 7.44 1qo6A44 GLY 35 H 0.00 -0.00 -0.34 -0.55 8.43 7.55 1qo6A44 GLY 35 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 1qo6A44 GLY 35 HA3 0.03 0.16 0.19 -0.51 4.01 3.88 1qo6A44 VAL 36 H 0.04 0.24 0.10 -0.55 8.24 8.08 1qo6A44 VAL 36 HA 0.04 0.16 1.22 -0.75 4.13 4.80 1qo6A44 VAL 36 HB 0.14 0.02 0.05 -0.04 2.12 2.29 1qo6A44 VAL 36 HG13 0.27 0.03 -0.34 -0.04 0.97 0.89 1qo6A44 VAL 36 HG23 0.29 0.02 -0.23 -0.04 0.95 0.98 1qo6A44 SER 37 H -0.10 0.63 0.37 -0.55 8.46 8.81 1qo6A44 SER 37 HA -0.07 0.16 0.97 -0.75 4.49 4.79 1qo6A44 SER 37 HB2 -0.06 -0.00 -0.11 -0.04 3.95 3.74 1qo6A44 SER 37 HB3 -0.10 -0.02 0.05 -0.04 3.93 3.81 1qo6A44 CYS 38 H -0.11 0.18 0.19 -0.55 8.50 8.21 1qo6A44 CYS 38 HA -0.31 0.28 1.21 -0.75 4.58 5.00 1qo6A44 CYS 38 HB2 -0.15 -0.04 -0.26 -0.04 2.97 2.48 1qo6A44 CYS 38 HB3 -0.31 -0.02 -0.52 -0.04 2.97 2.09 1qo6A44 GLN 39 H -0.22 0.82 0.29 -0.55 8.47 8.82 1qo6A44 GLN 39 HA -0.10 0.17 1.00 -0.75 4.36 4.68 1qo6A44 GLN 39 HB2 -0.14 -0.05 0.11 -0.04 2.15 2.02 1qo6A44 GLN 39 HB3 -0.09 0.00 0.00 -0.04 2.02 1.89 1qo6A44 GLN 39 HG2 -0.18 0.06 -0.12 -0.04 2.40 2.12 1qo6A44 GLN 39 HG3 -0.12 0.01 -0.05 -0.04 2.39 2.19 1qo6A44 GLN 39 HE21 -0.09 0.00 -0.15 -0.04 6.97 6.69 1qo6A44 GLN 39 HE22 -0.14 -0.00 -0.28 -0.04 7.69 7.22 1qo6A44 GLU 40 H -0.07 0.22 0.10 -0.55 8.60 8.31 1qo6A44 GLU 40 HA -0.06 0.04 0.44 -0.75 4.29 3.96 1qo6A44 GLU 40 HB2 -0.04 0.01 0.21 -0.04 2.09 2.23 1qo6A44 GLU 40 HB3 -0.04 0.01 0.23 -0.04 1.99 2.15 1qo6A44 GLU 40 HG2 -0.03 0.04 0.05 -0.04 2.34 2.36 1qo6A44 GLU 40 HG3 -0.03 -0.00 0.05 -0.04 2.34 2.32 1qo6A44 THR 41 H -0.07 0.20 0.55 -0.55 8.28 8.41 1qo6A44 THR 41 HA -0.04 -0.03 0.23 -0.75 4.39 3.79 1qo6A44 THR 41 HB -0.03 0.15 0.33 -0.04 4.32 4.72 1qo6A44 THR 41 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.10 1qo6A44 ALA 42 H -0.05 0.49 -0.69 -0.55 8.40 7.60 1qo6A44 ALA 42 HA -0.06 -0.07 0.28 -0.75 4.34 3.73 1qo6A44 ALA 42 HB3 -0.08 0.05 0.02 -0.04 1.41 1.36 1qo6A44 VAL 43 H -0.04 0.08 0.10 -0.55 8.24 7.83 1qo6A44 VAL 43 HA -0.03 0.29 0.86 -0.75 4.13 4.49 1qo6A44 VAL 43 HB -0.03 -0.06 0.18 -0.04 2.12 2.17 1qo6A44 VAL 43 HG13 -0.03 -0.00 -0.31 -0.04 0.97 0.59 1qo6A44 VAL 43 HG23 -0.05 0.00 -0.10 -0.04 0.95 0.76 1qo6A44 THR 44 H -0.04 0.29 0.20 -0.55 8.28 8.18 1qo6A44 THR 44 HA -0.08 0.02 0.38 -0.75 4.39 3.96 1qo6A44 THR 44 HB -0.05 0.08 0.01 -0.04 4.32 4.32 1qo6A44 THR 44 HG23 -0.06 -0.03 0.15 -0.04 1.22 1.24 1qo6A44 GLN 45 H -0.11 -0.08 0.17 -0.55 8.47 7.90 1qo6A44 GLN 45 HA -0.04 0.30 0.87 -0.75 4.36 4.74 1qo6A44 GLN 45 HB2 -0.18 -0.06 0.06 -0.04 2.15 1.94 1qo6A44 GLN 45 HB3 -0.08 0.12 0.16 -0.04 2.02 2.18 1qo6A44 GLN 45 HG2 -0.09 0.10 -0.08 -0.04 2.40 2.29 1qo6A44 GLN 45 HG3 -0.13 -0.17 0.06 -0.04 2.39 2.11 1qo6A44 GLN 45 HE21 -0.14 0.02 -0.06 -0.04 6.97 6.76 1qo6A44 GLN 45 HE22 -0.12 0.06 -0.08 -0.04 7.69 7.52 1qo6A44 THR 46 H -0.04 0.28 0.19 -0.55 8.28 8.16 1qo6A44 THR 46 HA 0.09 0.24 0.47 -0.75 4.39 4.43 1qo6A44 THR 46 HB 0.17 -0.29 -0.03 -0.04 4.32 4.13 1qo6A44 THR 46 HG23 0.10 0.05 -0.49 -0.04 1.22 0.84 1qo6A44 TYR 47 H 0.52 0.09 -0.28 -0.55 8.29 8.06 1qo6A44 TYR 47 HA 0.05 0.17 0.31 -0.75 4.56 4.34 1qo6A44 TYR 47 HB2 0.06 0.04 -0.05 -0.04 3.06 3.07 1qo6A44 TYR 47 HB3 0.05 0.24 -0.06 -0.04 2.98 3.17 1qo6A44 TYR 47 HD2 0.15 -0.02 -0.10 -0.04 7.15 7.13 1qo6A44 TYR 47 HE2 0.06 0.01 -0.17 -0.04 6.85 6.71 1qo6A44 GLY 48 H 0.08 0.28 -0.09 -0.55 8.43 8.15 1qo6A44 GLY 48 HA2 -0.12 0.12 0.58 -0.51 4.01 4.08 1qo6A44 GLY 48 HA3 -0.07 0.10 0.29 -0.51 4.01 3.82 1qo6A44 GLY 49 H -0.79 0.25 0.20 -0.55 8.43 7.54 1qo6A44 GLY 49 HA2 -0.41 -0.26 0.38 -0.51 4.01 3.22 1qo6A44 GLY 49 HA3 -1.87 0.11 0.31 -0.51 4.01 2.05 1qo6A44 ASN 50 H -0.36 0.07 0.31 -0.55 8.53 8.00 1qo6A44 ASN 50 HA -0.31 0.25 0.99 -0.75 4.76 4.94 1qo6A44 ASN 50 HB2 -1.06 -0.04 0.20 -0.04 2.88 1.94 1qo6A44 ASN 50 HB3 -0.40 0.06 0.09 -0.04 2.79 2.50 1qo6A44 ASN 50 HD21 -0.25 0.04 0.10 -0.04 7.03 6.87 1qo6A44 ASN 50 HD22 -0.20 0.01 0.05 -0.04 7.74 7.57 1qo6A44 SER 51 H -0.16 0.05 0.31 -0.55 8.46 8.12 1qo6A44 SER 51 HA -0.08 0.30 0.90 -0.75 4.49 4.86 1qo6A44 SER 51 HB2 -0.05 0.05 0.01 -0.04 3.95 3.92 1qo6A44 SER 51 HB3 0.00 -0.16 0.17 -0.04 3.93 3.90 1qo6A44 ASN 52 H -0.09 0.28 -0.37 -0.55 8.53 7.81 1qo6A44 ASN 52 HA -0.02 0.01 0.32 -0.75 4.76 4.31 1qo6A44 ASN 52 HB2 -0.02 0.01 -0.06 -0.04 2.88 2.77 1qo6A44 ASN 52 HB3 -0.00 0.15 -0.22 -0.04 2.79 2.68 1qo6A44 ASN 52 HD21 0.01 0.00 0.04 -0.04 7.03 7.05 1qo6A44 ASN 52 HD22 -0.01 -0.00 0.05 -0.04 7.74 7.74 1qo6A44 GLY 53 H 0.02 -0.12 -0.77 -0.55 8.43 7.01 1qo6A44 GLY 53 HA2 0.12 -0.01 0.25 -0.51 4.01 3.86 1qo6A44 GLY 53 HA3 0.14 -0.14 0.18 -0.51 4.01 3.67 1qo6A44 GLU 54 H 0.06 -0.10 -0.06 -0.55 8.60 7.95 1qo6A44 GLU 54 HA 0.04 0.18 0.56 -0.75 4.29 4.32 1qo6A44 GLU 54 HB2 0.04 -0.15 0.00 -0.04 2.09 1.95 1qo6A44 GLU 54 HB3 0.04 0.10 0.04 -0.04 1.99 2.13 1qo6A44 GLU 54 HG2 0.02 0.04 -0.09 -0.04 2.34 2.27 1qo6A44 GLU 54 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1qo6A44 PRO 55 HA 0.05 -0.05 0.33 -0.51 4.44 4.26 1qo6A44 PRO 55 HB2 0.05 0.09 0.17 -0.04 2.28 2.55 1qo6A44 PRO 55 HB3 0.04 0.01 0.10 -0.04 2.02 2.13 1qo6A44 PRO 55 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 1qo6A44 PRO 55 HG3 0.03 0.02 0.11 -0.04 2.03 2.15 1qo6A44 PRO 55 HD2 0.04 0.08 0.18 -0.04 3.68 3.94 1qo6A44 PRO 55 HD3 0.03 0.15 0.20 -0.04 3.65 3.99 1qo6A44 CYS 56 H 0.07 0.02 0.10 -0.55 8.50 8.13 1qo6A44 CYS 56 HA 0.14 0.03 -0.02 -0.75 4.58 3.98 1qo6A44 CYS 56 HB2 0.08 0.02 -0.02 -0.04 2.97 3.01 1qo6A44 CYS 56 HB3 0.15 -0.21 0.05 -0.04 2.97 2.92 1qo6A44 VAL 57 H 0.22 -0.08 0.05 -0.55 8.24 7.88 1qo6A44 VAL 57 HA 0.10 0.18 0.53 -0.75 4.13 4.18 1qo6A44 VAL 57 HB 0.12 0.18 -0.61 -0.04 2.12 1.77 1qo6A44 VAL 57 HG13 0.22 -0.11 -0.34 -0.04 0.97 0.69 1qo6A44 VAL 57 HG23 0.11 -0.06 -0.04 -0.04 0.95 0.91 1qo6A44 LEU 58 H 0.06 0.14 -0.04 -0.55 8.37 7.98 1qo6A44 LEU 58 HA -0.11 0.07 0.71 -0.75 4.35 4.26 1qo6A44 LEU 58 HB2 -0.26 -0.02 0.07 -0.04 1.64 1.40 1qo6A44 LEU 58 HB3 -0.54 0.05 0.03 -0.04 1.64 1.14 1qo6A44 LEU 58 HG -0.09 0.12 -0.48 -0.04 1.64 1.15 1qo6A44 LEU 58 HD13 0.08 -0.05 -0.12 -0.04 0.93 0.80 1qo6A44 LEU 58 HD23 -0.01 0.04 -0.02 -0.04 0.89 0.87 1qo6A44 PRO 59 HA -0.51 0.30 0.45 -0.51 4.44 4.17 1qo6A44 PRO 59 HB2 -0.90 0.02 -0.12 -0.04 2.28 1.24 1qo6A44 PRO 59 HB3 -1.65 -0.06 -0.03 -0.04 2.02 0.24 1qo6A44 PRO 59 HG2 -0.32 0.03 0.12 -0.04 2.03 1.81 1qo6A44 PRO 59 HG3 -0.57 0.01 0.07 -0.04 2.03 1.50 1qo6A44 PRO 59 HD2 -0.09 0.10 0.25 -0.04 3.68 3.89 1qo6A44 PRO 59 HD3 -0.07 0.10 0.23 -0.04 3.65 3.87 1qo6A44 PHE 60 H -0.88 0.35 0.29 -0.55 8.34 7.55 1qo6A44 PHE 60 HA 0.01 0.25 0.96 -0.75 4.62 5.08 1qo6A44 PHE 60 HB2 0.10 -0.06 0.21 -0.04 3.15 3.36 1qo6A44 PHE 60 HB3 0.04 0.29 0.11 -0.04 3.06 3.46 1qo6A44 PHE 60 HD2 0.09 0.04 -0.50 -0.04 7.28 6.87 1qo6A44 PHE 60 HE2 -0.49 -0.13 -0.09 -0.04 7.38 6.63 1qo6A44 PHE 60 HZ -0.94 0.09 0.00 -0.04 7.32 6.43 1qo6A44 THR 61 H 0.36 0.19 0.23 -0.55 8.28 8.51 1qo6A44 THR 61 HA 0.34 0.39 1.12 -0.75 4.39 5.49 1qo6A44 THR 61 HB 0.17 -0.10 -0.01 -0.04 4.32 4.34 1qo6A44 THR 61 HG23 0.11 -0.03 -0.07 -0.04 1.22 1.19 1qo6A44 TYR 62 H 0.52 0.45 -0.04 -0.55 8.29 8.68 1qo6A44 TYR 62 HA 0.20 0.14 0.83 -0.75 4.56 4.97 1qo6A44 TYR 62 HB2 0.14 0.04 -0.28 -0.04 3.06 2.92 1qo6A44 TYR 62 HB3 0.36 0.00 -0.03 -0.04 2.98 3.26 1qo6A44 TYR 62 HD2 0.14 0.02 -0.15 -0.04 7.15 7.12 1qo6A44 TYR 62 HE2 0.09 0.04 -0.12 -0.04 6.85 6.82 1qo6A44 ASN 63 H -0.20 0.23 0.09 -0.55 8.53 8.10 1qo6A44 ASN 63 HA -0.08 0.07 0.33 -0.75 4.76 4.32 1qo6A44 ASN 63 HB2 0.12 -0.06 -0.46 -0.04 2.88 2.44 1qo6A44 ASN 63 HB3 0.15 0.06 0.17 -0.04 2.79 3.13 1qo6A44 ASN 63 HD21 0.19 -0.02 -0.09 -0.04 7.03 7.06 1qo6A44 ASN 63 HD22 0.06 0.03 -0.01 -0.04 7.74 7.77 1qo6A44 GLY 64 H 0.12 -0.04 -0.71 -0.55 8.43 7.25 1qo6A44 GLY 64 HA2 0.06 0.24 0.87 -0.51 4.01 4.67 1qo6A44 GLY 64 HA3 0.07 -0.00 0.26 -0.51 4.01 3.83 1qo6A44 ARG 65 H 0.19 0.30 -0.22 -0.55 8.46 8.18 1qo6A44 ARG 65 HA 0.02 0.22 0.78 -0.75 4.34 4.61 1qo6A44 ARG 65 HB2 -0.17 -0.05 0.25 -0.04 1.90 1.88 1qo6A44 ARG 65 HB3 0.04 0.03 0.05 -0.04 1.80 1.88 1qo6A44 ARG 65 HG2 0.47 -0.00 0.01 -0.04 1.67 2.11 1qo6A44 ARG 65 HG3 -0.60 0.03 -0.00 -0.04 1.67 1.06 1qo6A44 ARG 65 HD2 0.63 -0.04 -0.00 -0.04 3.22 3.76 1qo6A44 ARG 65 HD3 0.23 -0.02 0.01 -0.04 3.22 3.39 1qo6A44 THR 66 H -0.31 0.23 0.24 -0.55 8.28 7.89 1qo6A44 THR 66 HA 0.07 0.35 1.05 -0.75 4.39 5.11 1qo6A44 THR 66 HB -0.09 -0.01 0.02 -0.04 4.32 4.20 1qo6A44 THR 66 HG23 -0.32 0.05 -0.11 -0.04 1.22 0.80 1qo6A44 PHE 67 H -0.23 0.53 0.20 -0.55 8.34 8.29 1qo6A44 PHE 67 HA -0.17 0.12 0.78 -0.75 4.62 4.58 1qo6A44 PHE 67 HB2 -1.19 -0.07 0.11 -0.04 3.15 1.95 1qo6A44 PHE 67 HB3 -0.41 0.19 0.04 -0.04 3.06 2.85 1qo6A44 PHE 67 HD2 0.00 0.03 -0.22 -0.04 7.28 7.05 1qo6A44 PHE 67 HE2 0.11 -0.02 -0.11 -0.04 7.38 7.33 1qo6A44 PHE 67 HZ 0.12 0.02 -0.07 -0.04 7.32 7.36 1qo6A44 TYR 68 H 0.16 0.22 0.09 -0.55 8.29 8.22 1qo6A44 TYR 68 HA -0.21 0.01 0.59 -0.75 4.56 4.21 1qo6A44 TYR 68 HB2 -0.15 -0.01 0.06 -0.04 3.06 2.93 1qo6A44 TYR 68 HB3 -0.11 0.12 0.15 -0.04 2.98 3.09 1qo6A44 TYR 68 HD2 -0.13 0.02 -0.01 -0.04 7.15 6.99 1qo6A44 TYR 68 HE2 -0.06 0.05 -0.08 -0.04 6.85 6.72 1qo6A44 SER 69 H -0.16 0.05 -0.58 -0.55 8.46 7.23 1qo6A44 SER 69 HA -0.09 0.11 0.40 -0.75 4.49 4.16 1qo6A44 SER 69 HB2 -0.07 0.09 -0.05 -0.04 3.95 3.87 1qo6A44 SER 69 HB3 -0.05 0.06 -0.03 -0.04 3.93 3.86 1qo6A44 CYS 70 H -0.08 0.11 -0.02 -0.55 8.50 7.96 1qo6A44 CYS 70 HA -0.25 0.22 0.33 -0.75 4.58 4.12 1qo6A44 CYS 70 HB2 -0.11 -0.02 -0.16 -0.04 2.97 2.64 1qo6A44 CYS 70 HB3 -0.12 -0.05 -0.26 -0.04 2.97 2.49 1qo6A44 THR 71 H -0.70 0.43 0.37 -0.55 8.28 7.83 1qo6A44 THR 71 HA -0.23 0.10 0.44 -0.75 4.39 3.95 1qo6A44 THR 71 HB -0.21 0.22 -0.27 -0.04 4.32 4.02 1qo6A44 THR 71 HG23 -1.29 -0.03 -0.17 -0.04 1.22 -0.31 1qo6A44 THR 72 H -0.13 0.25 -0.01 -0.55 8.28 7.84 1qo6A44 THR 72 HA 0.07 0.19 0.80 -0.75 4.39 4.69 1qo6A44 THR 72 HB -0.01 0.03 0.01 -0.04 4.32 4.30 1qo6A44 THR 72 HG23 -0.05 0.09 -0.73 -0.04 1.22 0.49 1qo6A44 GLU 73 H 0.01 0.13 -0.26 -0.55 8.60 7.93 1qo6A44 GLU 73 HA 0.08 0.26 0.81 -0.75 4.29 4.70 1qo6A44 GLU 73 HB2 0.20 0.07 -0.05 -0.04 2.09 2.27 1qo6A44 GLU 73 HB3 0.11 0.02 -0.04 -0.04 1.99 2.04 1qo6A44 GLU 73 HG2 -0.51 -0.03 -0.08 -0.04 2.34 1.68 1qo6A44 GLU 73 HG3 -0.19 -0.08 -0.02 -0.04 2.34 2.01 1qo6A44 GLY 74 H 0.31 0.04 -0.01 -0.55 8.43 8.22 1qo6A44 GLY 74 HA2 -0.03 0.00 0.32 -0.51 4.01 3.79 1qo6A44 GLY 74 HA3 0.15 0.21 0.57 -0.51 4.01 4.43 1qo6A44 ARG 75 H 0.04 0.35 -0.88 -0.55 8.46 7.42 1qo6A44 ARG 75 HA -0.06 0.14 0.51 -0.75 4.34 4.17 1qo6A44 ARG 75 HB2 -0.12 -0.18 0.05 -0.04 1.90 1.61 1qo6A44 ARG 75 HB3 -0.20 0.19 -0.15 -0.04 1.80 1.60 1qo6A44 ARG 75 HG2 0.11 -0.12 -0.29 -0.04 1.67 1.33 1qo6A44 ARG 75 HG3 -0.03 -0.01 -0.23 -0.04 1.67 1.36 1qo6A44 ARG 75 HD2 0.05 0.04 -0.08 -0.04 3.22 3.20 1qo6A44 ARG 75 HD3 -0.05 0.15 -0.09 -0.04 3.22 3.18 1qo6A44 GLN 76 H -0.05 0.18 0.08 -0.55 8.47 8.13 1qo6A44 GLN 76 HA -0.02 0.28 0.80 -0.75 4.36 4.67 1qo6A44 GLN 76 HB2 -0.01 0.05 0.13 -0.04 2.15 2.28 1qo6A44 GLN 76 HB3 -0.01 0.01 -0.03 -0.04 2.02 1.95 1qo6A44 GLN 76 HG2 -0.03 -0.06 -0.02 -0.04 2.40 2.25 1qo6A44 GLN 76 HG3 -0.03 0.04 -0.17 -0.04 2.39 2.19 1qo6A44 GLN 76 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1qo6A44 GLN 76 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1qo6A44 ASP 77 H -0.13 -0.05 -0.18 -0.55 8.40 7.50 1qo6A44 ASP 77 HA -0.13 0.21 0.66 -0.75 4.63 4.62 1qo6A44 ASP 77 HB2 -0.26 -0.02 0.10 -0.04 2.71 2.50 1qo6A44 ASP 77 HB3 -0.82 -0.19 0.10 -0.04 2.70 1.75 1qo6A44 GLY 78 H -0.24 -0.01 -0.03 -0.55 8.43 7.61 1qo6A44 GLY 78 HA2 0.01 0.29 0.85 -0.51 4.01 4.66 1qo6A44 GLY 78 HA3 -0.03 0.06 0.18 -0.51 4.01 3.71 1qo6A44 HIS 79 H -0.47 -0.06 -0.01 -0.55 8.41 7.33 1qo6A44 HIS 79 HA -0.14 0.18 0.70 -0.75 4.63 4.61 1qo6A44 HIS 79 HB2 -1.26 -0.04 0.08 -0.04 3.26 2.00 1qo6A44 HIS 79 HB3 -0.51 0.05 0.05 -0.04 3.20 2.76 1qo6A44 HIS 79 HD2 0.26 -0.01 0.01 -0.04 6.97 7.18 1qo6A44 HIS 79 HE1 -0.01 0.12 -0.14 -0.04 7.75 7.67 1qo6A44 LEU 80 H -0.02 0.25 0.16 -0.55 8.37 8.23 1qo6A44 LEU 80 HA -0.12 -0.01 0.06 -0.75 4.35 3.52 1qo6A44 LEU 80 HB2 -0.01 0.23 0.09 -0.04 1.64 1.90 1qo6A44 LEU 80 HB3 -0.07 -0.06 -0.16 -0.04 1.64 1.31 1qo6A44 LEU 80 HG -0.10 -0.08 -0.21 -0.04 1.64 1.20 1qo6A44 LEU 80 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.85 1qo6A44 LEU 80 HD23 -0.05 -0.00 -0.17 -0.04 0.89 0.63 1qo6A44 TRP 81 H -0.39 0.27 0.29 -0.55 7.97 7.59 1qo6A44 TRP 81 HA 0.18 0.29 0.91 -0.75 4.62 5.25 1qo6A44 TRP 81 HB2 -0.09 -0.09 -0.04 -0.04 3.23 2.97 1qo6A44 TRP 81 HB3 -0.14 0.07 -0.19 -0.04 3.23 2.93 1qo6A44 TRP 81 HD1 -0.32 0.02 0.07 -0.04 7.22 6.96 1qo6A44 TRP 81 HE1 -0.44 -0.52 -0.01 -0.04 10.20 9.18 1qo6A44 TRP 81 HE3 -0.23 0.13 -0.39 -0.04 7.59 7.06 1qo6A44 TRP 81 HZ2 -1.62 -0.07 -0.07 -0.04 7.44 5.64 1qo6A44 TRP 81 HZ3 -1.11 -0.02 -0.31 -0.04 7.13 5.65 1qo6A44 TRP 81 HH2 -1.14 0.01 -0.13 -0.04 7.19 5.89 1qo6A44 CYS 82 H 0.49 0.68 0.42 -0.55 8.50 9.54 1qo6A44 CYS 82 HA -0.13 0.20 0.79 -0.75 4.58 4.69 1qo6A44 CYS 82 HB2 0.22 -0.09 0.02 -0.04 2.97 3.08 1qo6A44 CYS 82 HB3 0.06 -0.01 -0.24 -0.04 2.97 2.74 1qo6A44 SER 83 H 0.21 0.16 0.08 -0.55 8.46 8.37 1qo6A44 SER 83 HA 0.21 0.22 1.03 -0.75 4.49 5.19 1qo6A44 SER 83 HB2 -0.40 -0.01 0.02 -0.04 3.95 3.52 1qo6A44 SER 83 HB3 -0.15 0.00 0.09 -0.04 3.93 3.83 1qo6A44 THR 84 H 0.20 0.45 0.17 -0.55 8.28 8.55 1qo6A44 THR 84 HA 0.12 0.39 0.24 -0.75 4.39 4.39 1qo6A44 THR 84 HB 0.07 0.06 -0.07 -0.04 4.32 4.34 1qo6A44 THR 84 HG23 0.10 0.01 -0.31 -0.04 1.22 0.98 1qo6A44 THR 85 H 0.15 0.04 -0.56 -0.55 8.28 7.37 1qo6A44 THR 85 HA 0.09 0.19 0.44 -0.75 4.39 4.36 1qo6A44 THR 85 HB 0.07 0.05 -0.44 -0.04 4.32 3.96 1qo6A44 THR 85 HG23 0.07 -0.09 -0.36 -0.04 1.22 0.80 1qo6A44 SER 86 H 0.09 0.22 0.09 -0.55 8.46 8.31 1qo6A44 SER 86 HA 0.15 0.16 0.42 -0.75 4.49 4.46 1qo6A44 SER 86 HB2 0.08 -0.00 0.00 -0.04 3.95 3.99 1qo6A44 SER 86 HB3 0.09 0.12 0.12 -0.04 3.93 4.21 1qo6A44 ASN 87 H 0.08 0.13 -0.17 -0.55 8.53 8.01 1qo6A44 ASN 87 HA 0.08 0.11 0.52 -0.75 4.76 4.72 1qo6A44 ASN 87 HB2 0.04 0.05 0.12 -0.04 2.88 3.05 1qo6A44 ASN 87 HB3 0.03 -0.06 0.23 -0.04 2.79 2.95 1qo6A44 ASN 87 HD21 0.04 -0.17 0.00 -0.04 7.03 6.86 1qo6A44 ASN 87 HD22 0.03 0.09 -0.02 -0.04 7.74 7.80 1qo6A44 TYR 88 H 0.20 0.81 0.12 -0.55 8.29 8.87 1qo6A44 TYR 88 HA 0.02 0.01 0.53 -0.75 4.56 4.38 1qo6A44 TYR 88 HB2 0.02 0.11 0.12 -0.04 3.06 3.27 1qo6A44 TYR 88 HB3 0.03 0.08 0.16 -0.04 2.98 3.21 1qo6A44 TYR 88 HD2 0.08 0.12 -0.17 -0.04 7.15 7.13 1qo6A44 TYR 88 HE2 0.11 -0.01 -0.28 -0.04 6.85 6.62 1qo6A44 GLU 89 H 0.12 0.16 -0.03 -0.55 8.60 8.31 1qo6A44 GLU 89 HA -0.06 0.13 0.44 -0.75 4.29 4.05 1qo6A44 GLU 89 HB2 0.05 -0.03 0.08 -0.04 2.09 2.15 1qo6A44 GLU 89 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 1qo6A44 GLU 89 HG2 0.13 -0.00 0.04 -0.04 2.34 2.47 1qo6A44 GLU 89 HG3 0.11 0.03 0.09 -0.04 2.34 2.54 1qo6A44 GLN 90 H -0.04 0.00 -0.74 -0.55 8.47 7.15 1qo6A44 GLN 90 HA -0.05 0.24 0.85 -0.75 4.36 4.65 1qo6A44 GLN 90 HB2 -0.01 0.00 -0.03 -0.04 2.15 2.07 1qo6A44 GLN 90 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 1qo6A44 GLN 90 HG2 -0.01 -0.03 -0.05 -0.04 2.40 2.27 1qo6A44 GLN 90 HG3 -0.03 0.06 -0.43 -0.04 2.39 1.96 1qo6A44 GLN 90 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.92 1qo6A44 GLN 90 HE22 -0.04 0.05 0.15 -0.04 7.69 7.80 1qo6A44 ASP 91 H -0.06 0.40 0.13 -0.55 8.40 8.33 1qo6A44 ASP 91 HA -0.07 0.15 0.56 -0.75 4.63 4.52 1qo6A44 ASP 91 HB2 -0.02 0.03 0.10 -0.04 2.71 2.79 1qo6A44 ASP 91 HB3 -0.03 -0.09 -0.02 -0.04 2.70 2.51 1qo6A44 GLN 92 H -0.32 0.20 -0.09 -0.55 8.47 7.72 1qo6A44 GLN 92 HA -1.08 0.10 0.33 -0.75 4.36 2.96 1qo6A44 GLN 92 HB2 -0.24 0.04 -0.34 -0.04 2.15 1.57 1qo6A44 GLN 92 HB3 -0.20 0.08 0.13 -0.04 2.02 1.99 1qo6A44 GLN 92 HG2 -0.16 -0.03 0.05 -0.04 2.40 2.21 1qo6A44 GLN 92 HG3 -0.42 -0.06 0.02 -0.04 2.39 1.88 1qo6A44 GLN 92 HE21 -0.39 0.08 0.01 -0.04 6.97 6.62 1qo6A44 GLN 92 HE22 -0.13 -0.01 -0.00 -0.04 7.69 7.51 1qo6A44 LYS 93 H -0.13 0.06 -0.13 -0.55 8.42 7.67 1qo6A44 LYS 93 HA -0.12 0.18 0.93 -0.75 4.32 4.55 1qo6A44 LYS 93 HB2 -0.07 0.03 -0.01 -0.04 1.87 1.79 1qo6A44 LYS 93 HB3 -0.06 0.15 -0.23 -0.04 1.79 1.61 1qo6A44 LYS 93 HG2 0.08 -0.12 -0.14 -0.04 1.46 1.23 1qo6A44 LYS 93 HG3 0.02 0.07 -0.09 -0.04 1.46 1.42 1qo6A44 LYS 93 HD2 0.03 0.07 -0.11 -0.04 1.69 1.64 1qo6A44 LYS 93 HD3 0.03 -0.07 -0.04 -0.04 1.68 1.56 1qo6A44 LYS 93 HE2 0.15 -0.20 0.09 -0.04 2.99 2.99 1qo6A44 LYS 93 HE3 0.11 0.09 -0.21 -0.04 2.99 2.94 1qo6A44 TYR 94 H -0.30 0.19 0.14 -0.55 8.29 7.77 1qo6A44 TYR 94 HA 0.22 0.18 1.19 -0.75 4.56 5.40 1qo6A44 TYR 94 HB2 0.41 0.10 0.14 -0.04 3.06 3.67 1qo6A44 TYR 94 HB3 0.03 -0.03 -0.12 -0.04 2.98 2.82 1qo6A44 TYR 94 HD2 0.11 -0.01 -0.32 -0.04 7.15 6.89 1qo6A44 TYR 94 HE2 -0.17 -0.01 -0.09 -0.04 6.85 6.54 1qo6A44 SER 95 H 0.53 0.74 0.36 -0.55 8.46 9.56 1qo6A44 SER 95 HA 0.22 -0.14 0.89 -0.75 4.49 4.70 1qo6A44 SER 95 HB2 0.21 0.21 -0.12 -0.04 3.95 4.21 1qo6A44 SER 95 HB3 0.14 -0.29 0.06 -0.04 3.93 3.79 1qo6A44 PHE 96 H 0.38 -0.02 -0.04 -0.55 8.34 8.11 1qo6A44 PHE 96 HA 0.33 0.39 0.72 -0.75 4.62 5.30 1qo6A44 PHE 96 HB2 0.33 -0.04 -0.07 -0.04 3.15 3.32 1qo6A44 PHE 96 HB3 0.53 0.01 0.10 -0.04 3.06 3.65 1qo6A44 PHE 96 HD2 0.18 0.02 -0.05 -0.04 7.28 7.39 1qo6A44 PHE 96 HE2 0.16 0.02 -0.03 -0.04 7.38 7.49 1qo6A44 PHE 96 HZ 0.14 0.01 -0.00 -0.04 7.32 7.43 1qo6A44 CYS 97 H 0.36 0.40 0.12 -0.55 8.50 8.83 1qo6A44 CYS 97 HA -0.06 0.18 0.43 -0.75 4.58 4.37 1qo6A44 CYS 97 HB2 -0.00 -0.13 -0.16 -0.04 2.97 2.63 1qo6A44 CYS 97 HB3 -0.05 -0.12 -0.03 -0.04 2.97 2.74 1qo6A44 THR 98 H -0.48 0.11 -0.17 -0.55 8.28 7.19 1qo6A44 THR 98 HA -0.21 0.18 0.55 -0.75 4.39 4.15 1qo6A44 THR 98 HB -0.32 0.05 -0.07 -0.04 4.32 3.93 1qo6A44 THR 98 HG23 -1.08 -0.01 -0.17 -0.04 1.22 -0.08 1qo6A44 ASP 99 H -0.18 -0.07 -0.04 -0.55 8.40 7.57 1qo6A44 ASP 99 HA -0.11 -0.01 0.39 -0.75 4.63 4.14 1qo6A44 ASP 99 HB2 -0.03 -0.01 -0.51 -0.04 2.71 2.12 1qo6A44 ASP 99 HB3 0.04 0.06 0.18 -0.04 2.70 2.93 1qo6A44 HIS 100 H 0.02 0.88 0.03 -0.55 8.41 8.80 1qo6A44 HIS 100 HA -0.04 0.14 0.65 -0.75 4.63 4.63 1qo6A44 HIS 100 HB2 -0.03 -0.01 0.03 -0.04 3.26 3.21 1qo6A44 HIS 100 HB3 -0.02 0.02 0.04 -0.04 3.20 3.20 1qo6A44 HIS 100 HD2 -0.03 -0.05 -0.16 -0.04 6.97 6.68 1qo6A44 HIS 100 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.67 1qo6A44 THR 101 H 0.12 0.19 0.08 -0.55 8.28 8.12 1qo6A44 THR 101 HA 0.06 0.26 0.75 -0.75 4.39 4.70 1qo6A44 THR 101 HB 0.04 0.04 0.05 -0.04 4.32 4.41 1qo6A44 THR 101 HG23 0.05 0.01 -0.14 -0.04 1.22 1.10