============================================================================= 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 48.605 5.296 -42.951 -99.200 -91.000 HIS 3 0.900 49.147 2.450 -38.070 -99.200 -91.000 TYR 12 0.840 42.839 3.974 -30.723 -99.200 -91.000 TRP 18 1.040 41.264 6.686 -29.426 -99.200 -91.000 TRP6 18 1.020 42.957 7.692 -30.727 -99.200 -91.000 TYR 47 0.840 21.615 27.543 -24.603 -99.200 -91.000 PHE 60 1.000 24.457 13.173 -29.064 -99.200 -91.000 TYR 62 0.840 20.686 13.726 -36.004 -99.200 -91.000 PHE 67 1.000 26.565 13.247 -33.762 -99.200 -91.000 TYR 68 0.840 32.392 9.669 -28.503 -99.200 -91.000 HIS 79 0.900 21.223 28.671 -32.352 -99.200 -91.000 TRP 81 1.040 21.452 19.515 -32.218 -99.200 -91.000 TRP6 81 1.020 21.262 17.192 -31.848 -99.200 -91.000 TYR 88 0.840 17.282 14.601 -30.944 -99.200 -91.000 TYR 94 0.840 16.406 20.421 -28.790 -99.200 -91.000 PHE 96 1.000 19.583 24.872 -28.440 -99.200 -91.000 HIS 100 0.900 28.812 32.464 -25.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qo6A49 TYR 1 HA -0.02 -0.05 0.22 -0.75 4.56 3.96 1qo6A49 TYR 1 HB2 0.08 0.04 0.06 -0.04 3.06 3.20 1qo6A49 TYR 1 HB3 -0.09 -0.11 -0.08 -0.04 2.98 2.66 1qo6A49 TYR 1 HD2 -0.04 -0.07 0.03 -0.04 7.15 7.03 1qo6A49 TYR 1 HE2 -0.03 0.03 -0.01 -0.04 6.85 6.81 1qo6A49 GLY 2 H 0.20 0.12 0.07 -0.55 8.43 8.27 1qo6A49 GLY 2 HA2 0.09 0.02 0.39 -0.51 4.01 3.99 1qo6A49 GLY 2 HA3 0.09 0.24 0.53 -0.51 4.01 4.37 1qo6A49 HIS 3 H 0.15 0.39 -0.84 -0.55 8.41 7.56 1qo6A49 HIS 3 HA -0.01 -0.13 0.10 -0.75 4.63 3.83 1qo6A49 HIS 3 HB2 0.01 0.09 0.04 -0.04 3.26 3.37 1qo6A49 HIS 3 HB3 -0.04 0.02 -0.07 -0.04 3.20 3.07 1qo6A49 HIS 3 HD2 0.00 0.09 -0.03 -0.04 6.97 6.99 1qo6A49 HIS 3 HE1 -0.23 0.00 -0.02 -0.04 7.75 7.46 1qo6A49 CYS 4 H 0.09 0.42 0.34 -0.55 8.50 8.80 1qo6A49 CYS 4 HA 0.10 0.11 0.51 -0.75 4.58 4.56 1qo6A49 CYS 4 HB2 0.21 0.18 0.10 -0.04 2.97 3.42 1qo6A49 CYS 4 HB3 0.20 -0.18 0.03 -0.04 2.97 2.99 1qo6A49 VAL 5 H 0.11 0.24 0.12 -0.55 8.24 8.17 1qo6A49 VAL 5 HA 0.04 0.18 0.64 -0.75 4.13 4.24 1qo6A49 VAL 5 HB 0.03 -0.09 -0.24 -0.04 2.12 1.78 1qo6A49 VAL 5 HG13 -0.04 0.03 -0.44 -0.04 0.97 0.48 1qo6A49 VAL 5 HG23 0.04 0.04 -0.29 -0.04 0.95 0.69 1qo6A49 THR 6 H 0.11 0.14 0.13 -0.55 8.28 8.11 1qo6A49 THR 6 HA 0.14 0.30 0.95 -0.75 4.39 5.03 1qo6A49 THR 6 HB 0.29 0.06 -0.02 -0.04 4.32 4.61 1qo6A49 THR 6 HG23 0.10 -0.02 0.06 -0.04 1.22 1.32 1qo6A49 ASP 7 H 0.10 0.09 0.19 -0.55 8.40 8.22 1qo6A49 ASP 7 HA 0.04 0.23 0.50 -0.75 4.63 4.65 1qo6A49 ASP 7 HB2 0.06 -0.03 0.17 -0.04 2.71 2.87 1qo6A49 ASP 7 HB3 0.02 -0.04 0.06 -0.04 2.70 2.69 1qo6A49 SER 8 H 0.03 -0.08 -0.74 -0.55 8.46 7.13 1qo6A49 SER 8 HA 0.01 0.06 0.10 -0.75 4.49 3.90 1qo6A49 SER 8 HB2 0.00 -0.01 0.05 -0.04 3.95 3.96 1qo6A49 SER 8 HB3 0.01 0.05 -0.50 -0.04 3.93 3.45 1qo6A49 GLY 9 H -0.02 -0.27 -0.35 -0.55 8.43 7.24 1qo6A49 GLY 9 HA2 -0.05 0.07 0.16 -0.51 4.01 3.68 1qo6A49 GLY 9 HA3 -0.06 0.29 0.83 -0.51 4.01 4.57 1qo6A49 VAL 10 H -0.08 -0.18 0.05 -0.55 8.24 7.49 1qo6A49 VAL 10 HA -0.30 0.22 0.60 -0.75 4.13 3.90 1qo6A49 VAL 10 HB -0.21 -0.17 0.20 -0.04 2.12 1.91 1qo6A49 VAL 10 HG13 -0.92 0.04 -0.11 -0.04 0.97 -0.06 1qo6A49 VAL 10 HG23 -0.07 0.00 0.02 -0.04 0.95 0.86 1qo6A49 VAL 11 H -0.26 0.32 0.10 -0.55 8.24 7.85 1qo6A49 VAL 11 HA -0.12 0.27 0.43 -0.75 4.13 3.96 1qo6A49 VAL 11 HB -0.16 -0.06 0.16 -0.04 2.12 2.02 1qo6A49 VAL 11 HG13 -0.13 0.02 -0.20 -0.04 0.97 0.62 1qo6A49 VAL 11 HG23 -0.16 0.00 -0.03 -0.04 0.95 0.72 1qo6A49 TYR 12 H -0.15 0.33 0.14 -0.55 8.29 8.06 1qo6A49 TYR 12 HA -0.33 0.08 0.59 -0.75 4.56 4.14 1qo6A49 TYR 12 HB2 -0.87 -0.06 -0.08 -0.04 3.06 2.00 1qo6A49 TYR 12 HB3 -1.12 -0.05 -0.10 -0.04 2.98 1.66 1qo6A49 TYR 12 HD2 -0.70 -0.00 -0.06 -0.04 7.15 6.35 1qo6A49 TYR 12 HE2 -0.41 -0.04 -0.03 -0.04 6.85 6.33 1qo6A49 SER 13 H -0.07 0.20 0.15 -0.55 8.46 8.19 1qo6A49 SER 13 HA -0.12 0.05 0.34 -0.75 4.49 4.00 1qo6A49 SER 13 HB2 -0.25 0.03 0.06 -0.04 3.95 3.75 1qo6A49 SER 13 HB3 -0.21 0.07 -0.18 -0.04 3.93 3.57 1qo6A49 VAL 14 H 0.04 0.10 -0.08 -0.55 8.24 7.75 1qo6A49 VAL 14 HA 0.14 0.12 0.49 -0.75 4.13 4.12 1qo6A49 VAL 14 HB 0.08 0.01 0.04 -0.04 2.12 2.22 1qo6A49 VAL 14 HG13 0.11 -0.07 0.16 -0.04 0.97 1.13 1qo6A49 VAL 14 HG23 0.06 0.05 0.17 -0.04 0.95 1.19 1qo6A49 GLY 15 H 0.19 0.03 0.57 -0.55 8.43 8.66 1qo6A49 GLY 15 HA2 0.08 0.22 0.81 -0.51 4.01 4.61 1qo6A49 GLY 15 HA3 0.08 0.00 0.36 -0.51 4.01 3.95 1qo6A49 MET 16 H 0.23 0.57 0.26 -0.55 8.47 8.98 1qo6A49 MET 16 HA 0.15 0.12 0.41 -0.75 4.52 4.45 1qo6A49 MET 16 HB2 0.25 0.09 0.14 -0.04 2.15 2.59 1qo6A49 MET 16 HB3 0.50 -0.04 -0.13 -0.04 2.03 2.33 1qo6A49 MET 16 HG2 0.09 0.09 0.06 -0.04 2.63 2.82 1qo6A49 MET 16 HG3 0.01 -0.09 0.08 -0.04 2.56 2.51 1qo6A49 MET 16 HE3 -0.39 -0.06 -0.03 -0.04 2.10 1.57 1qo6A49 GLN 17 H 0.30 -0.15 -0.25 -0.55 8.47 7.82 1qo6A49 GLN 17 HA -0.08 -0.03 0.47 -0.75 4.36 3.96 1qo6A49 GLN 17 HB2 0.06 0.12 -0.25 -0.04 2.15 2.05 1qo6A49 GLN 17 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1qo6A49 GLN 17 HG2 -0.09 0.02 0.03 -0.04 2.40 2.32 1qo6A49 GLN 17 HG3 -0.00 -0.07 -0.01 -0.04 2.39 2.27 1qo6A49 GLN 17 HE21 -0.04 0.04 -0.03 -0.04 6.97 6.89 1qo6A49 GLN 17 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.56 1qo6A49 TRP 18 H -0.37 0.14 0.06 -0.55 7.97 7.26 1qo6A49 TRP 18 HA 0.03 0.30 0.93 -0.75 4.62 5.13 1qo6A49 TRP 18 HB2 -0.04 -0.07 0.13 -0.04 3.23 3.21 1qo6A49 TRP 18 HB3 0.05 0.06 -0.16 -0.04 3.23 3.14 1qo6A49 TRP 18 HD1 -0.32 0.07 -0.28 -0.04 7.22 6.65 1qo6A49 TRP 18 HE1 -0.45 -0.03 -0.16 -0.04 10.20 9.51 1qo6A49 TRP 18 HE3 -0.06 -0.03 -0.34 -0.04 7.59 7.12 1qo6A49 TRP 18 HZ2 -0.23 0.03 -0.24 -0.04 7.44 6.95 1qo6A49 TRP 18 HZ3 0.00 -0.10 -0.08 -0.04 7.13 6.91 1qo6A49 TRP 18 HH2 -0.04 0.06 -0.37 -0.04 7.19 6.80 1qo6A49 LEU 19 H 0.26 0.24 0.15 -0.55 8.37 8.47 1qo6A49 LEU 19 HA -0.35 -0.17 1.04 -0.75 4.35 4.12 1qo6A49 LEU 19 HB2 -0.61 0.04 -0.13 -0.04 1.64 0.90 1qo6A49 LEU 19 HB3 -0.31 -0.02 0.10 -0.04 1.64 1.36 1qo6A49 LEU 19 HG -0.38 0.41 -0.04 -0.04 1.64 1.59 1qo6A49 LEU 19 HD13 -0.78 -0.04 -0.30 -0.04 0.93 -0.23 1qo6A49 LEU 19 HD23 -0.69 -0.02 -0.06 -0.04 0.89 0.08 1qo6A49 LYS 20 H -0.18 0.22 0.26 -0.55 8.42 8.17 1qo6A49 LYS 20 HA 0.06 0.20 0.89 -0.75 4.32 4.72 1qo6A49 LYS 20 HB2 0.06 -0.04 0.15 -0.04 1.87 2.00 1qo6A49 LYS 20 HB3 0.15 -0.06 -0.03 -0.04 1.79 1.82 1qo6A49 LYS 20 HG2 -0.10 -0.05 -0.25 -0.04 1.46 1.02 1qo6A49 LYS 20 HG3 -0.04 -0.03 -0.33 -0.04 1.46 1.02 1qo6A49 LYS 20 HD2 0.07 0.01 -0.10 -0.04 1.69 1.63 1qo6A49 LYS 20 HD3 -0.01 -0.02 -0.19 -0.04 1.68 1.43 1qo6A49 LYS 20 HE2 -0.03 -0.07 -0.20 -0.04 2.99 2.65 1qo6A49 LYS 20 HE3 0.00 0.05 -0.21 -0.04 2.99 2.79 1qo6A49 THR 21 H 0.01 0.23 0.19 -0.55 8.28 8.17 1qo6A49 THR 21 HA -0.04 0.04 0.76 -0.75 4.39 4.41 1qo6A49 THR 21 HB -0.00 -0.07 0.01 -0.04 4.32 4.21 1qo6A49 THR 21 HG23 -0.03 -0.00 0.16 -0.04 1.22 1.31 1qo6A49 GLN 22 H -0.02 0.35 0.10 -0.55 8.47 8.36 1qo6A49 GLN 22 HA 0.00 0.24 0.81 -0.75 4.36 4.65 1qo6A49 GLN 22 HB2 -0.01 -0.06 0.05 -0.04 2.15 2.09 1qo6A49 GLN 22 HB3 -0.00 0.07 0.17 -0.04 2.02 2.21 1qo6A49 GLN 22 HG2 -0.01 0.06 -0.15 -0.04 2.40 2.26 1qo6A49 GLN 22 HG3 -0.02 -0.07 -0.16 -0.04 2.39 2.10 1qo6A49 GLN 22 HE21 -0.03 -0.08 -0.13 -0.04 6.97 6.69 1qo6A49 GLN 22 HE22 -0.02 0.04 -0.06 -0.04 7.69 7.61 1qo6A49 GLY 23 H -0.00 0.13 -0.32 -0.55 8.43 7.69 1qo6A49 GLY 23 HA2 0.00 0.23 0.89 -0.51 4.01 4.62 1qo6A49 GLY 23 HA3 0.00 0.07 0.34 -0.51 4.01 3.91 1qo6A49 ASN 24 H -0.00 0.25 -0.16 -0.55 8.53 8.07 1qo6A49 ASN 24 HA 0.00 0.25 0.83 -0.75 4.76 5.09 1qo6A49 ASN 24 HB2 0.00 0.01 0.01 -0.04 2.88 2.87 1qo6A49 ASN 24 HB3 0.00 -0.01 0.02 -0.04 2.79 2.77 1qo6A49 ASN 24 HD21 0.01 0.04 0.09 -0.04 7.03 7.13 1qo6A49 ASN 24 HD22 0.01 -0.00 0.07 -0.04 7.74 7.77 1qo6A49 LYS 25 H -0.01 -0.05 -0.21 -0.55 8.42 7.60 1qo6A49 LYS 25 HA -0.01 0.31 0.88 -0.75 4.32 4.74 1qo6A49 LYS 25 HB2 -0.02 -0.12 -0.07 -0.04 1.87 1.62 1qo6A49 LYS 25 HB3 -0.02 0.02 0.03 -0.04 1.79 1.79 1qo6A49 LYS 25 HG2 -0.01 0.05 -0.09 -0.04 1.46 1.37 1qo6A49 LYS 25 HG3 -0.01 0.20 -0.49 -0.04 1.46 1.12 1qo6A49 LYS 25 HD2 -0.00 -0.09 -0.19 -0.04 1.69 1.37 1qo6A49 LYS 25 HD3 -0.01 -0.05 -0.09 -0.04 1.68 1.49 1qo6A49 LYS 25 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 1qo6A49 LYS 25 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.91 1qo6A49 GLN 26 H -0.03 0.24 0.17 -0.55 8.47 8.31 1qo6A49 GLN 26 HA -0.07 0.18 1.03 -0.75 4.36 4.76 1qo6A49 GLN 26 HB2 -0.04 0.08 0.17 -0.04 2.15 2.32 1qo6A49 GLN 26 HB3 -0.10 0.07 0.00 -0.04 2.02 1.94 1qo6A49 GLN 26 HG2 -0.03 0.03 -0.15 -0.04 2.40 2.21 1qo6A49 GLN 26 HG3 -0.01 -0.03 -0.11 -0.04 2.39 2.19 1qo6A49 GLN 26 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.84 1qo6A49 GLN 26 HE22 0.04 0.17 0.08 -0.04 7.69 7.93 1qo6A49 MET 27 H -0.11 0.52 0.18 -0.55 8.47 8.52 1qo6A49 MET 27 HA -0.11 0.31 1.01 -0.75 4.52 4.97 1qo6A49 MET 27 HB2 -0.06 -0.08 -0.23 -0.04 2.15 1.74 1qo6A49 MET 27 HB3 -0.08 -0.04 -0.23 -0.04 2.03 1.63 1qo6A49 MET 27 HG2 -0.11 0.05 -0.69 -0.04 2.63 1.84 1qo6A49 MET 27 HG3 -0.07 -0.03 -0.20 -0.04 2.56 2.22 1qo6A49 MET 27 HE3 -0.05 0.02 -0.15 -0.04 2.10 1.88 1qo6A49 LEU 28 H -0.17 0.45 0.17 -0.55 8.37 8.27 1qo6A49 LEU 28 HA -0.36 0.07 1.13 -0.75 4.35 4.43 1qo6A49 LEU 28 HB2 -0.23 0.04 0.05 -0.04 1.64 1.46 1qo6A49 LEU 28 HB3 -0.16 -0.02 0.19 -0.04 1.64 1.61 1qo6A49 LEU 28 HG -0.32 0.23 -0.14 -0.04 1.64 1.37 1qo6A49 LEU 28 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.87 1qo6A49 LEU 28 HD23 -0.12 -0.04 -0.10 -0.04 0.89 0.59 1qo6A49 CYS 29 H -0.74 0.23 0.09 -0.55 8.50 7.54 1qo6A49 CYS 29 HA -0.55 0.20 0.97 -0.75 4.58 4.45 1qo6A49 CYS 29 HB2 -1.02 -0.08 -0.12 -0.04 2.97 1.71 1qo6A49 CYS 29 HB3 -1.42 0.00 -0.18 -0.04 2.97 1.33 1qo6A49 THR 30 H -0.70 0.38 0.13 -0.55 8.28 7.54 1qo6A49 THR 30 HA -0.94 -0.08 0.61 -0.75 4.39 3.23 1qo6A49 THR 30 HB -0.24 0.06 -0.02 -0.04 4.32 4.08 1qo6A49 THR 30 HG23 -0.06 -0.06 -0.10 -0.04 1.22 0.96 1qo6A49 CYS 31 H 0.21 0.07 0.13 -0.55 8.50 8.37 1qo6A49 CYS 31 HA 0.16 0.18 1.12 -0.75 4.58 5.29 1qo6A49 CYS 31 HB2 0.46 0.00 -0.09 -0.04 2.97 3.30 1qo6A49 CYS 31 HB3 0.33 -0.09 -0.08 -0.04 2.97 3.10 1qo6A49 LEU 32 H 0.05 0.20 0.21 -0.55 8.37 8.28 1qo6A49 LEU 32 HA 0.03 0.15 0.59 -0.75 4.35 4.37 1qo6A49 LEU 32 HB2 0.01 0.03 0.03 -0.04 1.64 1.68 1qo6A49 LEU 32 HB3 0.00 0.05 0.05 -0.04 1.64 1.71 1qo6A49 LEU 32 HG 0.03 0.01 0.13 -0.04 1.64 1.77 1qo6A49 LEU 32 HD13 0.01 0.02 -0.00 -0.04 0.93 0.91 1qo6A49 LEU 32 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 1qo6A49 GLY 33 H 0.04 -0.08 0.14 -0.55 8.43 7.98 1qo6A49 GLY 33 HA2 0.03 0.07 0.35 -0.51 4.01 3.95 1qo6A49 GLY 33 HA3 0.05 0.16 0.51 -0.51 4.01 4.22 1qo6A49 ASN 34 H 0.03 0.08 0.17 -0.55 8.53 8.27 1qo6A49 ASN 34 HA 0.03 0.20 0.58 -0.75 4.76 4.81 1qo6A49 ASN 34 HB2 0.02 0.06 0.13 -0.04 2.88 3.05 1qo6A49 ASN 34 HB3 0.02 -0.01 0.12 -0.04 2.79 2.88 1qo6A49 ASN 34 HD21 0.02 0.04 -0.05 -0.04 7.03 7.00 1qo6A49 ASN 34 HD22 0.01 -0.01 -0.11 -0.04 7.74 7.59 1qo6A49 GLY 35 H 0.04 -0.17 -0.14 -0.55 8.43 7.62 1qo6A49 GLY 35 HA2 0.04 0.06 0.36 -0.51 4.01 3.97 1qo6A49 GLY 35 HA3 0.06 0.20 0.34 -0.51 4.01 4.10 1qo6A49 VAL 36 H 0.06 0.26 0.14 -0.55 8.24 8.14 1qo6A49 VAL 36 HA 0.07 0.11 1.30 -0.75 4.13 4.86 1qo6A49 VAL 36 HB 0.16 0.02 0.10 -0.04 2.12 2.36 1qo6A49 VAL 36 HG13 0.15 0.03 -0.24 -0.04 0.97 0.87 1qo6A49 VAL 36 HG23 0.38 -0.03 -0.22 -0.04 0.95 1.03 1qo6A49 SER 37 H -0.06 0.24 0.29 -0.55 8.46 8.39 1qo6A49 SER 37 HA -0.06 0.12 0.80 -0.75 4.49 4.60 1qo6A49 SER 37 HB2 -0.04 -0.05 0.05 -0.04 3.95 3.87 1qo6A49 SER 37 HB3 -0.08 -0.02 0.08 -0.04 3.93 3.86 1qo6A49 CYS 38 H -0.09 0.22 0.27 -0.55 8.50 8.35 1qo6A49 CYS 38 HA -0.24 0.30 0.97 -0.75 4.58 4.86 1qo6A49 CYS 38 HB2 -0.11 -0.05 -0.09 -0.04 2.97 2.67 1qo6A49 CYS 38 HB3 -0.22 0.07 -0.18 -0.04 2.97 2.59 1qo6A49 GLN 39 H -0.16 0.62 0.26 -0.55 8.47 8.64 1qo6A49 GLN 39 HA -0.07 0.15 0.92 -0.75 4.36 4.61 1qo6A49 GLN 39 HB2 -0.09 -0.00 0.19 -0.04 2.15 2.21 1qo6A49 GLN 39 HB3 -0.05 0.00 0.08 -0.04 2.02 2.01 1qo6A49 GLN 39 HG2 -0.08 0.19 -0.46 -0.04 2.40 2.01 1qo6A49 GLN 39 HG3 -0.08 0.01 -0.15 -0.04 2.39 2.13 1qo6A49 GLN 39 HE21 -0.04 -0.04 0.02 -0.04 6.97 6.88 1qo6A49 GLN 39 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 1qo6A49 GLU 40 H -0.05 0.19 0.09 -0.55 8.60 8.28 1qo6A49 GLU 40 HA -0.06 -0.03 0.49 -0.75 4.29 3.93 1qo6A49 GLU 40 HB2 -0.03 0.03 -0.03 -0.04 2.09 2.02 1qo6A49 GLU 40 HB3 -0.04 -0.00 0.05 -0.04 1.99 1.96 1qo6A49 GLU 40 HG2 -0.03 -0.04 0.17 -0.04 2.34 2.39 1qo6A49 GLU 40 HG3 -0.02 0.04 0.03 -0.04 2.34 2.34 1qo6A49 THR 41 H -0.05 0.35 0.22 -0.55 8.28 8.25 1qo6A49 THR 41 HA -0.03 -0.07 0.51 -0.75 4.39 4.05 1qo6A49 THR 41 HB -0.02 0.25 0.33 -0.04 4.32 4.84 1qo6A49 THR 41 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.09 1qo6A49 ALA 42 H -0.03 0.28 -0.90 -0.55 8.40 7.20 1qo6A49 ALA 42 HA -0.02 -0.07 0.34 -0.75 4.34 3.84 1qo6A49 ALA 42 HB3 -0.03 0.03 0.05 -0.04 1.41 1.41 1qo6A49 VAL 43 H -0.00 0.16 0.12 -0.55 8.24 7.97 1qo6A49 VAL 43 HA 0.01 0.11 0.66 -0.75 4.13 4.16 1qo6A49 VAL 43 HB 0.01 -0.04 -0.24 -0.04 2.12 1.80 1qo6A49 VAL 43 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 1qo6A49 VAL 43 HG23 0.02 0.06 0.05 -0.04 0.95 1.04 1qo6A49 THR 44 H 0.02 0.23 0.18 -0.55 8.28 8.16 1qo6A49 THR 44 HA 0.03 0.17 0.60 -0.75 4.39 4.44 1qo6A49 THR 44 HB 0.03 0.01 0.01 -0.04 4.32 4.33 1qo6A49 THR 44 HG23 0.03 0.01 0.13 -0.04 1.22 1.35 1qo6A49 GLN 45 H 0.06 0.07 0.20 -0.55 8.47 8.25 1qo6A49 GLN 45 HA 0.05 0.25 0.94 -0.75 4.36 4.85 1qo6A49 GLN 45 HB2 0.12 -0.15 0.14 -0.04 2.15 2.22 1qo6A49 GLN 45 HB3 0.09 0.13 0.07 -0.04 2.02 2.27 1qo6A49 GLN 45 HG2 0.05 0.09 -0.10 -0.04 2.40 2.41 1qo6A49 GLN 45 HG3 0.06 -0.06 0.04 -0.04 2.39 2.40 1qo6A49 GLN 45 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 1qo6A49 GLN 45 HE22 0.04 0.02 -0.02 -0.04 7.69 7.68 1qo6A49 THR 46 H 0.06 0.32 0.25 -0.55 8.28 8.35 1qo6A49 THR 46 HA -0.07 0.08 0.80 -0.75 4.39 4.45 1qo6A49 THR 46 HB -0.10 -0.43 0.20 -0.04 4.32 3.95 1qo6A49 THR 46 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.02 1qo6A49 TYR 47 H -0.57 -0.12 0.12 -0.55 8.29 7.16 1qo6A49 TYR 47 HA 0.05 0.37 0.87 -0.75 4.56 5.10 1qo6A49 TYR 47 HB2 0.06 0.12 -0.15 -0.04 3.06 3.05 1qo6A49 TYR 47 HB3 0.04 0.08 -0.06 -0.04 2.98 3.00 1qo6A49 TYR 47 HD2 0.08 0.09 -0.27 -0.04 7.15 7.00 1qo6A49 TYR 47 HE2 -0.34 0.03 -0.13 -0.04 6.85 6.36 1qo6A49 GLY 48 H -0.19 -0.19 0.11 -0.55 8.43 7.62 1qo6A49 GLY 48 HA2 0.03 0.20 0.80 -0.51 4.01 4.53 1qo6A49 GLY 48 HA3 -0.05 -0.12 0.50 -0.51 4.01 3.83 1qo6A49 GLY 49 H -0.01 -0.05 0.04 -0.55 8.43 7.86 1qo6A49 GLY 49 HA2 0.31 0.05 0.23 -0.51 4.01 4.09 1qo6A49 GLY 49 HA3 0.67 0.12 0.28 -0.51 4.01 4.57 1qo6A49 ASN 50 H -0.46 -0.07 -0.08 -0.55 8.53 7.37 1qo6A49 ASN 50 HA -0.10 0.29 0.88 -0.75 4.76 5.08 1qo6A49 ASN 50 HB2 -0.83 -0.08 0.03 -0.04 2.88 1.96 1qo6A49 ASN 50 HB3 -0.33 0.00 -0.03 -0.04 2.79 2.39 1qo6A49 ASN 50 HD21 -0.17 0.01 -0.02 -0.04 7.03 6.80 1qo6A49 ASN 50 HD22 -0.07 0.01 0.00 -0.04 7.74 7.64 1qo6A49 SER 51 H -0.22 -0.22 -0.05 -0.55 8.46 7.42 1qo6A49 SER 51 HA -0.09 0.26 0.74 -0.75 4.49 4.65 1qo6A49 SER 51 HB2 -0.11 0.07 0.05 -0.04 3.95 3.91 1qo6A49 SER 51 HB3 -0.12 -0.08 0.23 -0.04 3.93 3.92 1qo6A49 ASN 52 H -0.04 -0.26 0.20 -0.55 8.53 7.89 1qo6A49 ASN 52 HA 0.03 0.31 0.50 -0.75 4.76 4.85 1qo6A49 ASN 52 HB2 -0.00 0.22 -0.22 -0.04 2.88 2.84 1qo6A49 ASN 52 HB3 0.00 -0.09 -0.06 -0.04 2.79 2.61 1qo6A49 ASN 52 HD21 0.01 -0.04 0.01 -0.04 7.03 6.96 1qo6A49 ASN 52 HD22 0.02 -0.02 0.04 -0.04 7.74 7.74 1qo6A49 GLY 53 H -0.02 -0.26 0.07 -0.55 8.43 7.68 1qo6A49 GLY 53 HA2 0.03 0.35 0.13 -0.51 4.01 4.01 1qo6A49 GLY 53 HA3 -0.02 -0.26 0.01 -0.51 4.01 3.23 1qo6A49 GLU 54 H -0.02 -0.23 -0.18 -0.55 8.60 7.63 1qo6A49 GLU 54 HA 0.00 0.17 0.27 -0.75 4.29 3.98 1qo6A49 GLU 54 HB2 -0.02 -0.19 -0.04 -0.04 2.09 1.80 1qo6A49 GLU 54 HB3 -0.01 0.18 -0.07 -0.04 1.99 2.06 1qo6A49 GLU 54 HG2 -0.00 -0.00 -0.11 -0.04 2.34 2.18 1qo6A49 GLU 54 HG3 -0.01 -0.02 -0.06 -0.04 2.34 2.22 1qo6A49 PRO 55 HA 0.01 -0.01 0.45 -0.51 4.44 4.39 1qo6A49 PRO 55 HB2 0.02 0.15 0.13 -0.04 2.28 2.53 1qo6A49 PRO 55 HB3 0.02 0.00 0.15 -0.04 2.02 2.14 1qo6A49 PRO 55 HG2 0.01 0.05 0.15 -0.04 2.03 2.20 1qo6A49 PRO 55 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 1qo6A49 PRO 55 HD2 0.00 0.04 0.17 -0.04 3.68 3.85 1qo6A49 PRO 55 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 1qo6A49 CYS 56 H 0.01 0.05 0.20 -0.55 8.50 8.22 1qo6A49 CYS 56 HA 0.00 0.04 0.29 -0.75 4.58 4.16 1qo6A49 CYS 56 HB2 0.07 -0.03 -0.00 -0.04 2.97 2.97 1qo6A49 CYS 56 HB3 0.02 -0.05 0.16 -0.04 2.97 3.06 1qo6A49 VAL 57 H 0.05 0.61 0.05 -0.55 8.24 8.40 1qo6A49 VAL 57 HA 0.08 0.29 0.78 -0.75 4.13 4.53 1qo6A49 VAL 57 HB 0.05 0.17 -0.39 -0.04 2.12 1.91 1qo6A49 VAL 57 HG13 0.08 -0.07 -0.65 -0.04 0.97 0.28 1qo6A49 VAL 57 HG23 0.08 -0.01 -0.05 -0.04 0.95 0.93 1qo6A49 LEU 58 H 0.16 0.12 -0.24 -0.55 8.37 7.86 1qo6A49 LEU 58 HA 0.33 0.11 0.35 -0.75 4.35 4.38 1qo6A49 LEU 58 HB2 0.14 0.12 0.05 -0.04 1.64 1.91 1qo6A49 LEU 58 HB3 0.28 -0.05 0.14 -0.04 1.64 1.97 1qo6A49 LEU 58 HG 0.15 0.10 -0.08 -0.04 1.64 1.77 1qo6A49 LEU 58 HD13 0.14 -0.02 -0.23 -0.04 0.93 0.78 1qo6A49 LEU 58 HD23 0.32 -0.06 -0.06 -0.04 0.89 1.05 1qo6A49 PRO 59 HA 0.00 0.22 0.55 -0.51 4.44 4.71 1qo6A49 PRO 59 HB2 0.11 0.02 -0.02 -0.04 2.28 2.35 1qo6A49 PRO 59 HB3 0.17 -0.00 -0.03 -0.04 2.02 2.12 1qo6A49 PRO 59 HG2 0.22 0.03 0.06 -0.04 2.03 2.29 1qo6A49 PRO 59 HG3 0.30 0.01 0.03 -0.04 2.03 2.34 1qo6A49 PRO 59 HD2 0.11 0.06 0.18 -0.04 3.68 3.99 1qo6A49 PRO 59 HD3 0.09 0.14 0.36 -0.04 3.65 4.19 1qo6A49 PHE 60 H -0.59 0.30 0.33 -0.55 8.34 7.83 1qo6A49 PHE 60 HA 0.10 0.31 1.00 -0.75 4.62 5.28 1qo6A49 PHE 60 HB2 0.14 -0.02 0.03 -0.04 3.15 3.27 1qo6A49 PHE 60 HB3 0.09 0.12 -0.07 -0.04 3.06 3.15 1qo6A49 PHE 60 HD2 0.10 0.01 -0.27 -0.04 7.28 7.08 1qo6A49 PHE 60 HE2 -0.57 -0.01 -0.13 -0.04 7.38 6.63 1qo6A49 PHE 60 HZ -0.59 0.24 -0.01 -0.04 7.32 6.91 1qo6A49 THR 61 H 0.35 0.20 0.18 -0.55 8.28 8.46 1qo6A49 THR 61 HA 0.19 0.40 1.17 -0.75 4.39 5.40 1qo6A49 THR 61 HB 0.16 -0.09 0.09 -0.04 4.32 4.44 1qo6A49 THR 61 HG23 0.05 -0.03 -0.13 -0.04 1.22 1.06 1qo6A49 TYR 62 H 0.55 0.43 -0.01 -0.55 8.29 8.71 1qo6A49 TYR 62 HA 0.29 0.14 0.89 -0.75 4.56 5.13 1qo6A49 TYR 62 HB2 0.41 0.01 -0.20 -0.04 3.06 3.24 1qo6A49 TYR 62 HB3 0.43 0.02 -0.10 -0.04 2.98 3.29 1qo6A49 TYR 62 HD2 0.24 -0.02 -0.10 -0.04 7.15 7.24 1qo6A49 TYR 62 HE2 0.19 0.12 -0.09 -0.04 6.85 7.03 1qo6A49 ASN 63 H -0.27 0.21 0.12 -0.55 8.53 8.04 1qo6A49 ASN 63 HA -0.27 0.07 0.34 -0.75 4.76 4.15 1qo6A49 ASN 63 HB2 -0.27 0.11 -0.41 -0.04 2.88 2.27 1qo6A49 ASN 63 HB3 -0.10 0.03 0.21 -0.04 2.79 2.89 1qo6A49 ASN 63 HD21 0.03 0.00 -0.05 -0.04 7.03 6.97 1qo6A49 ASN 63 HD22 0.01 0.06 0.01 -0.04 7.74 7.79 1qo6A49 GLY 64 H 0.03 -0.01 -0.69 -0.55 8.43 7.21 1qo6A49 GLY 64 HA2 -0.01 0.20 0.72 -0.51 4.01 4.40 1qo6A49 GLY 64 HA3 0.02 -0.01 0.23 -0.51 4.01 3.74 1qo6A49 ARG 65 H 0.04 0.34 -0.37 -0.55 8.46 7.92 1qo6A49 ARG 65 HA -0.12 0.21 0.81 -0.75 4.34 4.48 1qo6A49 ARG 65 HB2 -0.35 -0.08 0.22 -0.04 1.90 1.65 1qo6A49 ARG 65 HB3 -0.11 0.02 0.01 -0.04 1.80 1.68 1qo6A49 ARG 65 HG2 0.08 0.06 -0.03 -0.04 1.67 1.74 1qo6A49 ARG 65 HG3 -0.85 0.04 0.01 -0.04 1.67 0.83 1qo6A49 ARG 65 HD2 0.04 -0.00 -0.02 -0.04 3.22 3.20 1qo6A49 ARG 65 HD3 0.40 -0.02 -0.01 -0.04 3.22 3.55 1qo6A49 THR 66 H -0.55 0.20 0.22 -0.55 8.28 7.59 1qo6A49 THR 66 HA -0.25 0.37 1.10 -0.75 4.39 4.86 1qo6A49 THR 66 HB -0.46 -0.02 -0.01 -0.04 4.32 3.80 1qo6A49 THR 66 HG23 -0.38 0.07 -0.03 -0.04 1.22 0.84 1qo6A49 PHE 67 H -0.60 0.41 0.27 -0.55 8.34 7.87 1qo6A49 PHE 67 HA -0.59 0.13 0.70 -0.75 4.62 4.11 1qo6A49 PHE 67 HB2 -2.09 -0.11 0.04 -0.04 3.15 0.95 1qo6A49 PHE 67 HB3 -0.53 0.13 0.04 -0.04 3.06 2.66 1qo6A49 PHE 67 HD2 -0.27 0.01 -0.19 -0.04 7.28 6.79 1qo6A49 PHE 67 HE2 0.11 -0.05 -0.08 -0.04 7.38 7.32 1qo6A49 PHE 67 HZ 0.16 0.04 -0.08 -0.04 7.32 7.40 1qo6A49 TYR 68 H -0.29 0.23 0.05 -0.55 8.29 7.72 1qo6A49 TYR 68 HA -0.12 0.13 0.84 -0.75 4.56 4.66 1qo6A49 TYR 68 HB2 -0.10 0.01 0.10 -0.04 3.06 3.03 1qo6A49 TYR 68 HB3 -0.08 0.07 0.13 -0.04 2.98 3.06 1qo6A49 TYR 68 HD2 -0.11 0.03 -0.07 -0.04 7.15 6.96 1qo6A49 TYR 68 HE2 -0.08 0.05 -0.12 -0.04 6.85 6.66 1qo6A49 SER 69 H -0.07 0.18 -0.38 -0.55 8.46 7.65 1qo6A49 SER 69 HA 0.07 0.03 0.22 -0.75 4.49 4.06 1qo6A49 SER 69 HB2 0.01 -0.06 -0.46 -0.04 3.95 3.41 1qo6A49 SER 69 HB3 -0.00 -0.12 0.04 -0.04 3.93 3.81 1qo6A49 CYS 70 H -0.01 0.09 -0.03 -0.55 8.50 8.00 1qo6A49 CYS 70 HA -0.20 0.11 0.06 -0.75 4.58 3.79 1qo6A49 CYS 70 HB2 -0.06 0.02 -0.19 -0.04 2.97 2.70 1qo6A49 CYS 70 HB3 -0.11 -0.07 -0.58 -0.04 2.97 2.17 1qo6A49 THR 71 H -0.58 0.39 0.17 -0.55 8.28 7.71 1qo6A49 THR 71 HA -0.22 0.13 0.40 -0.75 4.39 3.94 1qo6A49 THR 71 HB -0.30 0.26 -0.20 -0.04 4.32 4.04 1qo6A49 THR 71 HG23 -1.29 0.01 -0.09 -0.04 1.22 -0.20 1qo6A49 THR 72 H -0.16 0.26 0.06 -0.55 8.28 7.88 1qo6A49 THR 72 HA 0.05 0.24 0.97 -0.75 4.39 4.89 1qo6A49 THR 72 HB 0.05 0.04 0.17 -0.04 4.32 4.55 1qo6A49 THR 72 HG23 0.08 -0.01 -0.64 -0.04 1.22 0.61 1qo6A49 GLU 73 H -0.20 0.15 -0.14 -0.55 8.60 7.87 1qo6A49 GLU 73 HA 0.12 0.22 0.58 -0.75 4.29 4.46 1qo6A49 GLU 73 HB2 -0.05 -0.05 0.05 -0.04 2.09 2.00 1qo6A49 GLU 73 HB3 0.34 0.04 0.04 -0.04 1.99 2.37 1qo6A49 GLU 73 HG2 0.12 -0.03 -0.01 -0.04 2.34 2.38 1qo6A49 GLU 73 HG3 0.28 0.04 0.01 -0.04 2.34 2.63 1qo6A49 GLY 74 H 0.47 -0.07 -0.56 -0.55 8.43 7.72 1qo6A49 GLY 74 HA2 0.06 -0.01 0.22 -0.51 4.01 3.77 1qo6A49 GLY 74 HA3 0.21 0.26 0.86 -0.51 4.01 4.83 1qo6A49 ARG 75 H 0.17 0.16 -0.06 -0.55 8.46 8.19 1qo6A49 ARG 75 HA 0.01 0.25 0.80 -0.75 4.34 4.65 1qo6A49 ARG 75 HB2 -0.04 -0.23 0.16 -0.04 1.90 1.75 1qo6A49 ARG 75 HB3 -0.02 0.16 -0.00 -0.04 1.80 1.90 1qo6A49 ARG 75 HG2 0.23 -0.10 0.11 -0.04 1.67 1.86 1qo6A49 ARG 75 HG3 0.08 -0.28 0.10 -0.04 1.67 1.53 1qo6A49 ARG 75 HD2 0.12 -0.02 -0.04 -0.04 3.22 3.24 1qo6A49 ARG 75 HD3 0.49 0.32 0.15 -0.04 3.22 4.14 1qo6A49 GLN 76 H -0.02 0.18 0.15 -0.55 8.47 8.23 1qo6A49 GLN 76 HA 0.00 0.28 0.87 -0.75 4.36 4.76 1qo6A49 GLN 76 HB2 -0.01 0.02 0.04 -0.04 2.15 2.16 1qo6A49 GLN 76 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1qo6A49 GLN 76 HG2 0.02 0.06 -0.29 -0.04 2.40 2.16 1qo6A49 GLN 76 HG3 0.00 -0.03 -0.04 -0.04 2.39 2.28 1qo6A49 GLN 76 HE21 0.02 0.02 -0.02 -0.04 6.97 6.94 1qo6A49 GLN 76 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1qo6A49 ASP 77 H -0.11 -0.07 -0.04 -0.55 8.40 7.64 1qo6A49 ASP 77 HA -0.10 0.22 0.68 -0.75 4.63 4.68 1qo6A49 ASP 77 HB2 -0.26 -0.05 0.11 -0.04 2.71 2.47 1qo6A49 ASP 77 HB3 -1.02 -0.06 -0.00 -0.04 2.70 1.58 1qo6A49 GLY 78 H -0.17 -0.13 0.01 -0.55 8.43 7.59 1qo6A49 GLY 78 HA2 0.02 0.30 0.90 -0.51 4.01 4.72 1qo6A49 GLY 78 HA3 0.01 0.05 0.17 -0.51 4.01 3.74 1qo6A49 HIS 79 H -0.03 -0.10 0.10 -0.55 8.41 7.84 1qo6A49 HIS 79 HA 0.06 0.25 0.88 -0.75 4.63 5.07 1qo6A49 HIS 79 HB2 0.37 -0.04 0.10 -0.04 3.26 3.66 1qo6A49 HIS 79 HB3 -0.15 0.01 -0.03 -0.04 3.20 2.99 1qo6A49 HIS 79 HD2 -0.06 0.02 -0.03 -0.04 6.97 6.85 1qo6A49 HIS 79 HE1 -0.04 0.10 -0.18 -0.04 7.75 7.60 1qo6A49 LEU 80 H 0.18 0.33 0.12 -0.55 8.37 8.46 1qo6A49 LEU 80 HA -0.03 0.09 0.19 -0.75 4.35 3.85 1qo6A49 LEU 80 HB2 0.07 0.27 0.22 -0.04 1.64 2.15 1qo6A49 LEU 80 HB3 -0.03 -0.12 -0.16 -0.04 1.64 1.30 1qo6A49 LEU 80 HG -0.05 -0.08 -0.25 -0.04 1.64 1.22 1qo6A49 LEU 80 HD13 0.03 0.03 -0.12 -0.04 0.93 0.82 1qo6A49 LEU 80 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.68 1qo6A49 TRP 81 H -0.31 1.07 0.57 -0.55 7.97 8.75 1qo6A49 TRP 81 HA -0.26 0.17 1.07 -0.75 4.62 4.84 1qo6A49 TRP 81 HB2 -0.70 0.05 0.20 -0.04 3.23 2.74 1qo6A49 TRP 81 HB3 -0.49 -0.04 0.09 -0.04 3.23 2.75 1qo6A49 TRP 81 HD1 -0.17 0.09 0.20 -0.04 7.22 7.29 1qo6A49 TRP 81 HE1 -0.28 -0.35 -0.06 -0.04 10.20 9.46 1qo6A49 TRP 81 HE3 -0.70 0.22 -0.48 -0.04 7.59 6.58 1qo6A49 TRP 81 HZ2 -0.98 0.02 -0.23 -0.04 7.44 6.21 1qo6A49 TRP 81 HZ3 -1.41 -0.05 -0.33 -0.04 7.13 5.30 1qo6A49 TRP 81 HH2 -1.13 -0.01 -0.18 -0.04 7.19 5.83 1qo6A49 CYS 82 H -0.00 0.13 -0.02 -0.55 8.50 8.06 1qo6A49 CYS 82 HA -0.48 0.29 0.80 -0.75 4.58 4.44 1qo6A49 CYS 82 HB2 -0.03 -0.00 -0.02 -0.04 2.97 2.87 1qo6A49 CYS 82 HB3 -0.07 0.00 -0.24 -0.04 2.97 2.62 1qo6A49 SER 83 H -0.53 0.17 0.05 -0.55 8.46 7.61 1qo6A49 SER 83 HA -0.26 0.25 0.92 -0.75 4.49 4.64 1qo6A49 SER 83 HB2 -0.17 0.10 -0.02 -0.04 3.95 3.82 1qo6A49 SER 83 HB3 -1.16 0.03 -0.06 -0.04 3.93 2.69 1qo6A49 THR 84 H -0.01 0.46 0.18 -0.55 8.28 8.37 1qo6A49 THR 84 HA -0.00 0.23 0.70 -0.75 4.39 4.55 1qo6A49 THR 84 HB -0.02 0.06 -0.16 -0.04 4.32 4.16 1qo6A49 THR 84 HG23 -0.04 -0.02 -0.44 -0.04 1.22 0.68 1qo6A49 THR 85 H 0.05 0.07 0.08 -0.55 8.28 7.92 1qo6A49 THR 85 HA 0.04 0.27 0.86 -0.75 4.39 4.80 1qo6A49 THR 85 HB 0.05 -0.07 -0.04 -0.04 4.32 4.22 1qo6A49 THR 85 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 1qo6A49 SER 86 H 0.06 0.25 0.09 -0.55 8.46 8.31 1qo6A49 SER 86 HA 0.11 0.17 0.36 -0.75 4.49 4.37 1qo6A49 SER 86 HB2 0.06 -0.03 0.15 -0.04 3.95 4.09 1qo6A49 SER 86 HB3 0.07 0.02 -0.03 -0.04 3.93 3.96 1qo6A49 ASN 87 H 0.07 0.03 -0.58 -0.55 8.53 7.51 1qo6A49 ASN 87 HA 0.11 0.24 0.98 -0.75 4.76 5.34 1qo6A49 ASN 87 HB2 0.04 0.03 0.06 -0.04 2.88 2.97 1qo6A49 ASN 87 HB3 0.03 -0.10 0.23 -0.04 2.79 2.91 1qo6A49 ASN 87 HD21 0.05 0.05 -0.01 -0.04 7.03 7.08 1qo6A49 ASN 87 HD22 0.06 0.00 -0.15 -0.04 7.74 7.61 1qo6A49 TYR 88 H 0.22 0.43 -0.02 -0.55 8.29 8.37 1qo6A49 TYR 88 HA -0.02 -0.07 0.61 -0.75 4.56 4.32 1qo6A49 TYR 88 HB2 -0.05 0.03 0.15 -0.04 3.06 3.15 1qo6A49 TYR 88 HB3 0.01 0.07 0.10 -0.04 2.98 3.12 1qo6A49 TYR 88 HD2 -0.03 0.08 -0.37 -0.04 7.15 6.79 1qo6A49 TYR 88 HE2 -0.37 0.05 -0.15 -0.04 6.85 6.34 1qo6A49 GLU 89 H 0.12 0.11 -0.21 -0.55 8.60 8.07 1qo6A49 GLU 89 HA -0.13 0.15 0.48 -0.75 4.29 4.04 1qo6A49 GLU 89 HB2 0.09 -0.01 0.07 -0.04 2.09 2.19 1qo6A49 GLU 89 HB3 0.05 0.07 0.09 -0.04 1.99 2.15 1qo6A49 GLU 89 HG2 0.35 -0.04 0.02 -0.04 2.34 2.63 1qo6A49 GLU 89 HG3 0.22 0.09 0.11 -0.04 2.34 2.72 1qo6A49 GLN 90 H -0.06 -0.01 -0.55 -0.55 8.47 7.31 1qo6A49 GLN 90 HA -0.06 0.26 0.88 -0.75 4.36 4.68 1qo6A49 GLN 90 HB2 -0.02 0.04 0.04 -0.04 2.15 2.17 1qo6A49 GLN 90 HB3 -0.01 -0.05 -0.11 -0.04 2.02 1.81 1qo6A49 GLN 90 HG2 0.00 -0.05 0.01 -0.04 2.40 2.32 1qo6A49 GLN 90 HG3 -0.02 0.04 0.09 -0.04 2.39 2.45 1qo6A49 GLN 90 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 1qo6A49 GLN 90 HE22 -0.01 0.01 -0.07 -0.04 7.69 7.58 1qo6A49 ASP 91 H -0.07 0.24 0.18 -0.55 8.40 8.20 1qo6A49 ASP 91 HA -0.06 0.20 0.69 -0.75 4.63 4.70 1qo6A49 ASP 91 HB2 -0.02 0.20 0.21 -0.04 2.71 3.06 1qo6A49 ASP 91 HB3 -0.04 -0.17 0.01 -0.04 2.70 2.46 1qo6A49 GLN 92 H -0.25 0.08 0.09 -0.55 8.47 7.84 1qo6A49 GLN 92 HA -0.70 0.17 0.31 -0.75 4.36 3.38 1qo6A49 GLN 92 HB2 -0.20 0.02 -0.39 -0.04 2.15 1.54 1qo6A49 GLN 92 HB3 -0.13 0.22 0.31 -0.04 2.02 2.38 1qo6A49 GLN 92 HG2 -0.08 0.00 0.02 -0.04 2.40 2.31 1qo6A49 GLN 92 HG3 -0.04 -0.10 0.17 -0.04 2.39 2.38 1qo6A49 GLN 92 HE21 -0.14 -0.00 -0.02 -0.04 6.97 6.76 1qo6A49 GLN 92 HE22 -0.10 0.00 -0.02 -0.04 7.69 7.53 1qo6A49 LYS 93 H -0.04 -0.05 -0.38 -0.55 8.42 7.41 1qo6A49 LYS 93 HA -0.13 0.11 0.44 -0.75 4.32 3.98 1qo6A49 LYS 93 HB2 0.01 -0.11 0.05 -0.04 1.87 1.77 1qo6A49 LYS 93 HB3 -0.04 -0.00 -0.10 -0.04 1.79 1.61 1qo6A49 LYS 93 HG2 -0.03 0.00 -0.06 -0.04 1.46 1.33 1qo6A49 LYS 93 HG3 -0.07 0.05 -0.06 -0.04 1.46 1.34 1qo6A49 LYS 93 HD2 -0.10 0.04 -0.27 -0.04 1.69 1.32 1qo6A49 LYS 93 HD3 -0.06 -0.16 -0.44 -0.04 1.68 0.98 1qo6A49 LYS 93 HE2 -0.06 0.13 0.03 -0.04 2.99 3.05 1qo6A49 LYS 93 HE3 -0.05 -0.05 -0.03 -0.04 2.99 2.82 1qo6A49 TYR 94 H -0.42 0.21 0.28 -0.55 8.29 7.81 1qo6A49 TYR 94 HA -0.11 0.05 0.79 -0.75 4.56 4.53 1qo6A49 TYR 94 HB2 -0.22 0.17 0.25 -0.04 3.06 3.22 1qo6A49 TYR 94 HB3 -0.16 0.03 -0.21 -0.04 2.98 2.61 1qo6A49 TYR 94 HD2 -0.30 0.19 -0.11 -0.04 7.15 6.89 1qo6A49 TYR 94 HE2 -0.52 -0.02 -0.04 -0.04 6.85 6.23 1qo6A49 SER 95 H 0.09 0.50 0.22 -0.55 8.46 8.72 1qo6A49 SER 95 HA -0.15 -0.12 0.93 -0.75 4.49 4.40 1qo6A49 SER 95 HB2 -0.07 0.17 0.07 -0.04 3.95 4.09 1qo6A49 SER 95 HB3 -0.08 -0.14 0.18 -0.04 3.93 3.85 1qo6A49 PHE 96 H -0.16 0.01 0.31 -0.55 8.34 7.94 1qo6A49 PHE 96 HA -0.04 0.42 1.12 -0.75 4.62 5.37 1qo6A49 PHE 96 HB2 -1.35 -0.30 0.08 -0.04 3.15 1.54 1qo6A49 PHE 96 HB3 -0.65 0.03 0.12 -0.04 3.06 2.52 1qo6A49 PHE 96 HD2 0.07 -0.02 -0.29 -0.04 7.28 7.00 1qo6A49 PHE 96 HE2 0.26 0.06 -0.05 -0.04 7.38 7.61 1qo6A49 PHE 96 HZ 0.21 0.06 -0.05 -0.04 7.32 7.50 1qo6A49 CYS 97 H 0.18 0.18 0.18 -0.55 8.50 8.49 1qo6A49 CYS 97 HA 0.04 0.37 0.77 -0.75 4.58 5.01 1qo6A49 CYS 97 HB2 0.02 0.00 -0.18 -0.04 2.97 2.77 1qo6A49 CYS 97 HB3 0.03 0.00 -0.08 -0.04 2.97 2.88 1qo6A49 THR 98 H 0.20 0.54 0.24 -0.55 8.28 8.71 1qo6A49 THR 98 HA 0.01 0.07 0.47 -0.75 4.39 4.19 1qo6A49 THR 98 HB 0.08 0.05 0.05 -0.04 4.32 4.45 1qo6A49 THR 98 HG23 0.29 -0.01 -0.01 -0.04 1.22 1.44 1qo6A49 ASP 99 H 0.06 0.01 -0.00 -0.55 8.40 7.93 1qo6A49 ASP 99 HA 0.04 -0.02 0.33 -0.75 4.63 4.22 1qo6A49 ASP 99 HB2 -0.02 0.22 -0.41 -0.04 2.71 2.46 1qo6A49 ASP 99 HB3 -0.00 0.14 -0.04 -0.04 2.70 2.76 1qo6A49 HIS 100 H -0.19 0.86 -0.02 -0.55 8.41 8.52 1qo6A49 HIS 100 HA 0.01 0.03 0.36 -0.75 4.63 4.27 1qo6A49 HIS 100 HB2 0.01 -0.05 -0.29 -0.04 3.26 2.90 1qo6A49 HIS 100 HB3 0.00 0.02 0.05 -0.04 3.20 3.22 1qo6A49 HIS 100 HD2 -0.01 0.03 0.02 -0.04 6.97 6.97 1qo6A49 HIS 100 HE1 -0.06 -0.02 -0.02 -0.04 7.75 7.61 1qo6A49 THR 101 H 0.15 -0.01 0.22 -0.55 8.28 8.09 1qo6A49 THR 101 HA 0.05 0.10 0.37 -0.75 4.39 4.16 1qo6A49 THR 101 HB 0.03 0.01 0.10 -0.04 4.32 4.41 1qo6A49 THR 101 HG23 0.02 0.00 0.02 -0.04 1.22 1.23