============================================================================= 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 33.504 0.056 -42.569 -99.200 -91.000 HIS 3 0.900 39.837 -2.234 -40.235 -99.200 -91.000 TYR 12 0.840 40.391 3.076 -32.286 -99.200 -91.000 TRP 18 1.040 39.764 6.090 -30.194 -99.200 -91.000 TRP6 18 1.020 39.930 6.544 -32.503 -99.200 -91.000 TYR 47 0.840 27.457 26.475 -16.599 -99.200 -91.000 PHE 60 1.000 25.594 15.480 -27.952 -99.200 -91.000 TYR 62 0.840 24.695 21.050 -33.036 -99.200 -91.000 PHE 67 1.000 29.007 16.899 -31.642 -99.200 -91.000 TYR 68 0.840 31.965 8.904 -28.137 -99.200 -91.000 HIS 79 0.900 29.375 30.945 -23.284 -99.200 -91.000 TRP 81 1.040 26.260 23.369 -27.472 -99.200 -91.000 TRP6 81 1.020 25.142 21.578 -28.525 -99.200 -91.000 TYR 88 0.840 19.813 20.785 -28.606 -99.200 -91.000 TYR 94 0.840 20.947 24.675 -24.291 -99.200 -91.000 PHE 96 1.000 25.204 27.310 -21.840 -99.200 -91.000 HIS 100 0.900 38.077 28.754 -19.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qo6A17 TYR 1 HA -0.03 0.01 0.18 -0.75 4.56 3.96 1qo6A17 TYR 1 HB2 -0.01 -0.02 0.06 -0.04 3.06 3.04 1qo6A17 TYR 1 HB3 -0.05 -0.03 0.14 -0.04 2.98 3.00 1qo6A17 TYR 1 HD2 -0.07 -0.03 0.01 -0.04 7.15 7.03 1qo6A17 TYR 1 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.75 1qo6A17 GLY 2 H -0.01 0.12 0.11 -0.55 8.43 8.10 1qo6A17 GLY 2 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 1qo6A17 GLY 2 HA3 0.05 0.00 0.42 -0.51 4.01 3.97 1qo6A17 HIS 3 H 0.15 0.10 0.22 -0.55 8.41 8.33 1qo6A17 HIS 3 HA -0.04 0.05 0.82 -0.75 4.63 4.70 1qo6A17 HIS 3 HB2 -0.01 -0.07 0.15 -0.04 3.26 3.29 1qo6A17 HIS 3 HB3 -0.02 0.02 -0.00 -0.04 3.20 3.15 1qo6A17 HIS 3 HD2 0.03 -0.02 0.06 -0.04 6.97 6.99 1qo6A17 HIS 3 HE1 0.03 -0.05 -0.04 -0.04 7.75 7.65 1qo6A17 CYS 4 H 0.06 0.23 -0.54 -0.55 8.50 7.70 1qo6A17 CYS 4 HA 0.06 0.24 0.76 -0.75 4.58 4.88 1qo6A17 CYS 4 HB2 0.06 -0.03 -0.28 -0.04 2.97 2.67 1qo6A17 CYS 4 HB3 0.07 0.10 -0.22 -0.04 2.97 2.89 1qo6A17 VAL 5 H 0.05 0.26 -0.04 -0.55 8.24 7.97 1qo6A17 VAL 5 HA 0.02 0.19 0.81 -0.75 4.13 4.39 1qo6A17 VAL 5 HB 0.01 0.00 -0.01 -0.04 2.12 2.08 1qo6A17 VAL 5 HG13 -0.02 -0.02 -0.29 -0.04 0.97 0.60 1qo6A17 VAL 5 HG23 -0.02 0.05 -0.20 -0.04 0.95 0.74 1qo6A17 THR 6 H 0.06 0.16 -0.09 -0.55 8.28 7.86 1qo6A17 THR 6 HA 0.16 0.07 0.23 -0.75 4.39 4.09 1qo6A17 THR 6 HB 0.12 0.05 -0.02 -0.04 4.32 4.43 1qo6A17 THR 6 HG23 0.14 0.02 -0.06 -0.04 1.22 1.29 1qo6A17 ASP 7 H 0.03 -0.24 -0.07 -0.55 8.40 7.58 1qo6A17 ASP 7 HA 0.03 0.16 0.24 -0.75 4.63 4.31 1qo6A17 ASP 7 HB2 0.05 0.35 0.34 -0.04 2.71 3.40 1qo6A17 ASP 7 HB3 0.05 -0.13 -0.24 -0.04 2.70 2.34 1qo6A17 SER 8 H 0.02 -0.08 0.12 -0.55 8.46 7.98 1qo6A17 SER 8 HA 0.00 0.23 0.62 -0.75 4.49 4.59 1qo6A17 SER 8 HB2 0.01 -0.13 0.13 -0.04 3.95 3.92 1qo6A17 SER 8 HB3 -0.00 0.07 -0.00 -0.04 3.93 3.95 1qo6A17 GLY 9 H -0.03 -0.23 0.00 -0.55 8.43 7.63 1qo6A17 GLY 9 HA2 -0.04 0.18 0.55 -0.51 4.01 4.19 1qo6A17 GLY 9 HA3 -0.04 0.11 0.20 -0.51 4.01 3.78 1qo6A17 VAL 10 H -0.08 -0.13 0.09 -0.55 8.24 7.57 1qo6A17 VAL 10 HA -0.22 0.10 0.33 -0.75 4.13 3.59 1qo6A17 VAL 10 HB -0.19 -0.23 0.05 -0.04 2.12 1.71 1qo6A17 VAL 10 HG13 -0.98 0.05 -0.07 -0.04 0.97 -0.08 1qo6A17 VAL 10 HG23 -0.10 0.00 0.07 -0.04 0.95 0.88 1qo6A17 VAL 11 H -0.41 0.13 0.16 -0.55 8.24 7.57 1qo6A17 VAL 11 HA -0.16 0.21 1.02 -0.75 4.13 4.44 1qo6A17 VAL 11 HB -0.17 -0.06 0.19 -0.04 2.12 2.05 1qo6A17 VAL 11 HG13 -0.05 0.00 -0.09 -0.04 0.97 0.80 1qo6A17 VAL 11 HG23 -0.12 0.02 -0.06 -0.04 0.95 0.74 1qo6A17 TYR 12 H -0.05 0.84 0.31 -0.55 8.29 8.84 1qo6A17 TYR 12 HA -0.12 0.23 0.92 -0.75 4.56 4.83 1qo6A17 TYR 12 HB2 -0.30 0.03 -0.02 -0.04 3.06 2.74 1qo6A17 TYR 12 HB3 -0.16 -0.11 0.14 -0.04 2.98 2.81 1qo6A17 TYR 12 HD2 -0.43 0.10 -0.15 -0.04 7.15 6.64 1qo6A17 TYR 12 HE2 -0.59 -0.07 -0.07 -0.04 6.85 6.08 1qo6A17 SER 13 H 0.11 0.20 0.18 -0.55 8.46 8.41 1qo6A17 SER 13 HA -0.30 0.12 0.91 -0.75 4.49 4.47 1qo6A17 SER 13 HB2 -0.12 -0.04 -0.03 -0.04 3.95 3.71 1qo6A17 SER 13 HB3 -0.57 0.12 -0.14 -0.04 3.93 3.30 1qo6A17 VAL 14 H -0.28 1.01 0.26 -0.55 8.24 8.68 1qo6A17 VAL 14 HA -0.08 -0.01 0.32 -0.75 4.13 3.60 1qo6A17 VAL 14 HB -0.12 -0.00 0.14 -0.04 2.12 2.10 1qo6A17 VAL 14 HG13 -0.42 -0.04 -0.02 -0.04 0.97 0.45 1qo6A17 VAL 14 HG23 -0.07 0.07 0.07 -0.04 0.95 0.97 1qo6A17 GLY 15 H -0.02 -0.01 0.44 -0.55 8.43 8.31 1qo6A17 GLY 15 HA2 -0.06 0.18 1.03 -0.51 4.01 4.66 1qo6A17 GLY 15 HA3 -0.04 -0.09 0.45 -0.51 4.01 3.81 1qo6A17 MET 16 H 0.09 0.01 0.25 -0.55 8.47 8.28 1qo6A17 MET 16 HA 0.11 0.25 1.00 -0.75 4.52 5.13 1qo6A17 MET 16 HB2 0.07 0.15 0.21 -0.04 2.15 2.54 1qo6A17 MET 16 HB3 0.29 -0.14 0.33 -0.04 2.03 2.48 1qo6A17 MET 16 HG2 0.12 0.08 0.12 -0.04 2.63 2.91 1qo6A17 MET 16 HG3 0.08 -0.01 0.04 -0.04 2.56 2.64 1qo6A17 MET 16 HE3 0.10 -0.07 0.13 -0.04 2.10 2.22 1qo6A17 GLN 17 H 0.04 0.16 -0.18 -0.55 8.47 7.95 1qo6A17 GLN 17 HA -0.20 -0.10 0.52 -0.75 4.36 3.83 1qo6A17 GLN 17 HB2 -0.02 0.03 0.03 -0.04 2.15 2.15 1qo6A17 GLN 17 HB3 -0.44 0.07 0.14 -0.04 2.02 1.75 1qo6A17 GLN 17 HG2 -0.30 -0.09 0.09 -0.04 2.40 2.06 1qo6A17 GLN 17 HG3 -0.12 0.02 0.05 -0.04 2.39 2.30 1qo6A17 GLN 17 HE21 -0.48 -0.06 0.02 -0.04 6.97 6.40 1qo6A17 GLN 17 HE22 -0.53 0.25 0.08 -0.04 7.69 7.45 1qo6A17 TRP 18 H -0.53 0.64 0.44 -0.55 7.97 7.97 1qo6A17 TRP 18 HA 0.20 0.17 0.68 -0.75 4.62 4.91 1qo6A17 TRP 18 HB2 0.22 -0.12 0.19 -0.04 3.23 3.48 1qo6A17 TRP 18 HB3 0.23 0.24 -0.08 -0.04 3.23 3.58 1qo6A17 TRP 18 HD1 0.09 0.05 -0.42 -0.04 7.22 6.90 1qo6A17 TRP 18 HE1 -0.07 -0.04 -0.17 -0.04 10.20 9.88 1qo6A17 TRP 18 HE3 -0.43 0.44 -0.25 -0.04 7.59 7.31 1qo6A17 TRP 18 HZ2 -0.24 0.03 -0.25 -0.04 7.44 6.94 1qo6A17 TRP 18 HZ3 -0.38 -0.13 -0.22 -0.04 7.13 6.36 1qo6A17 TRP 18 HH2 -0.29 0.03 -0.46 -0.04 7.19 6.43 1qo6A17 LEU 19 H 0.49 0.21 0.16 -0.55 8.37 8.68 1qo6A17 LEU 19 HA 0.02 0.08 1.19 -0.75 4.35 4.88 1qo6A17 LEU 19 HB2 0.15 -0.01 0.21 -0.04 1.64 1.94 1qo6A17 LEU 19 HB3 0.10 0.04 0.10 -0.04 1.64 1.84 1qo6A17 LEU 19 HG 0.05 0.01 0.01 -0.04 1.64 1.67 1qo6A17 LEU 19 HD13 0.18 0.06 0.07 -0.04 0.93 1.20 1qo6A17 LEU 19 HD23 0.02 -0.03 -0.26 -0.04 0.89 0.57 1qo6A17 LYS 20 H -0.02 0.16 0.27 -0.55 8.42 8.27 1qo6A17 LYS 20 HA 0.27 0.15 0.78 -0.75 4.32 4.76 1qo6A17 LYS 20 HB2 0.25 -0.05 0.11 -0.04 1.87 2.14 1qo6A17 LYS 20 HB3 0.47 -0.06 -0.05 -0.04 1.79 2.11 1qo6A17 LYS 20 HG2 -0.05 -0.02 -0.49 -0.04 1.46 0.85 1qo6A17 LYS 20 HG3 0.05 0.01 -0.47 -0.04 1.46 1.01 1qo6A17 LYS 20 HD2 0.18 -0.04 -0.14 -0.04 1.69 1.66 1qo6A17 LYS 20 HD3 -0.01 -0.01 -0.26 -0.04 1.68 1.36 1qo6A17 LYS 20 HE2 0.04 -0.02 -0.13 -0.04 2.99 2.84 1qo6A17 LYS 20 HE3 0.05 0.13 -0.15 -0.04 2.99 2.98 1qo6A17 THR 21 H 0.11 0.22 0.13 -0.55 8.28 8.19 1qo6A17 THR 21 HA 0.04 -0.00 0.38 -0.75 4.39 4.05 1qo6A17 THR 21 HB 0.05 0.21 -0.03 -0.04 4.32 4.51 1qo6A17 THR 21 HG23 0.06 0.03 -0.10 -0.04 1.22 1.17 1qo6A17 GLN 22 H 0.03 0.00 -0.01 -0.55 8.47 7.94 1qo6A17 GLN 22 HA 0.03 0.30 0.83 -0.75 4.36 4.77 1qo6A17 GLN 22 HB2 0.01 -0.11 0.02 -0.04 2.15 2.03 1qo6A17 GLN 22 HB3 0.01 0.08 0.12 -0.04 2.02 2.20 1qo6A17 GLN 22 HG2 0.02 0.06 -0.49 -0.04 2.40 1.95 1qo6A17 GLN 22 HG3 0.01 0.00 -0.13 -0.04 2.39 2.22 1qo6A17 GLN 22 HE21 0.02 -0.01 0.11 -0.04 6.97 7.04 1qo6A17 GLN 22 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 1qo6A17 GLY 23 H 0.03 0.01 -0.04 -0.55 8.43 7.88 1qo6A17 GLY 23 HA2 0.02 0.26 0.70 -0.51 4.01 4.47 1qo6A17 GLY 23 HA3 0.02 0.07 0.27 -0.51 4.01 3.87 1qo6A17 ASN 24 H 0.01 -0.13 -0.38 -0.55 8.53 7.48 1qo6A17 ASN 24 HA 0.01 0.27 0.82 -0.75 4.76 5.11 1qo6A17 ASN 24 HB2 0.01 -0.01 -0.02 -0.04 2.88 2.82 1qo6A17 ASN 24 HB3 0.01 -0.01 -0.07 -0.04 2.79 2.68 1qo6A17 ASN 24 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.93 1qo6A17 ASN 24 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 1qo6A17 LYS 25 H 0.01 -0.21 -0.03 -0.55 8.42 7.64 1qo6A17 LYS 25 HA 0.01 0.25 0.63 -0.75 4.32 4.46 1qo6A17 LYS 25 HB2 0.01 -0.07 0.17 -0.04 1.87 1.94 1qo6A17 LYS 25 HB3 0.01 0.13 0.08 -0.04 1.79 1.97 1qo6A17 LYS 25 HG2 0.00 0.06 -0.03 -0.04 1.46 1.45 1qo6A17 LYS 25 HG3 0.01 0.09 -0.49 -0.04 1.46 1.03 1qo6A17 LYS 25 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1qo6A17 LYS 25 HD3 0.01 -0.08 0.19 -0.04 1.68 1.77 1qo6A17 LYS 25 HE2 0.00 0.01 0.08 -0.04 2.99 3.03 1qo6A17 LYS 25 HE3 0.00 0.04 0.02 -0.04 2.99 3.02 1qo6A17 GLN 26 H 0.01 0.24 0.24 -0.55 8.47 8.41 1qo6A17 GLN 26 HA 0.03 0.07 0.68 -0.75 4.36 4.40 1qo6A17 GLN 26 HB2 0.02 -0.07 -0.10 -0.04 2.15 1.96 1qo6A17 GLN 26 HB3 0.03 0.04 0.16 -0.04 2.02 2.21 1qo6A17 GLN 26 HG2 0.04 0.02 0.00 -0.04 2.40 2.42 1qo6A17 GLN 26 HG3 0.04 0.10 0.24 -0.04 2.39 2.73 1qo6A17 GLN 26 HE21 0.03 0.00 -0.01 -0.04 6.97 6.95 1qo6A17 GLN 26 HE22 0.02 -0.03 -0.05 -0.04 7.69 7.59 1qo6A17 MET 27 H 0.03 0.83 0.35 -0.55 8.47 9.13 1qo6A17 MET 27 HA -0.02 -0.19 0.44 -0.75 4.52 4.00 1qo6A17 MET 27 HB2 0.00 -0.09 -0.69 -0.04 2.15 1.34 1qo6A17 MET 27 HB3 -0.02 -0.01 -0.50 -0.04 2.03 1.46 1qo6A17 MET 27 HG2 -0.04 0.02 -0.71 -0.04 2.63 1.86 1qo6A17 MET 27 HG3 -0.02 -0.02 -0.17 -0.04 2.56 2.31 1qo6A17 MET 27 HE3 -0.02 -0.00 -0.16 -0.04 2.10 1.88 1qo6A17 LEU 28 H -0.08 0.78 0.05 -0.55 8.37 8.59 1qo6A17 LEU 28 HA -0.14 0.10 0.96 -0.75 4.35 4.52 1qo6A17 LEU 28 HB2 -0.06 0.01 0.12 -0.04 1.64 1.67 1qo6A17 LEU 28 HB3 -0.14 0.12 0.15 -0.04 1.64 1.73 1qo6A17 LEU 28 HG -0.42 0.09 -0.14 -0.04 1.64 1.13 1qo6A17 LEU 28 HD13 -0.38 0.04 0.09 -0.04 0.93 0.64 1qo6A17 LEU 28 HD23 -0.30 -0.04 -0.03 -0.04 0.89 0.49 1qo6A17 CYS 29 H -0.62 0.48 0.32 -0.55 8.50 8.13 1qo6A17 CYS 29 HA -0.55 0.21 1.18 -0.75 4.58 4.66 1qo6A17 CYS 29 HB2 -0.33 -0.05 -0.26 -0.04 2.97 2.29 1qo6A17 CYS 29 HB3 -1.75 -0.05 -0.13 -0.04 2.97 0.99 1qo6A17 THR 30 H -0.74 1.04 0.41 -0.55 8.28 8.44 1qo6A17 THR 30 HA -1.06 0.04 0.67 -0.75 4.39 3.29 1qo6A17 THR 30 HB -0.39 0.00 -0.02 -0.04 4.32 3.88 1qo6A17 THR 30 HG23 -0.21 -0.02 -0.13 -0.04 1.22 0.81 1qo6A17 CYS 31 H 0.02 0.16 0.05 -0.55 8.50 8.18 1qo6A17 CYS 31 HA 0.05 0.17 1.14 -0.75 4.58 5.19 1qo6A17 CYS 31 HB2 0.10 0.16 -0.12 -0.04 2.97 3.06 1qo6A17 CYS 31 HB3 0.34 -0.02 -0.17 -0.04 2.97 3.08 1qo6A17 LEU 32 H -0.04 0.14 0.04 -0.55 8.37 7.97 1qo6A17 LEU 32 HA -0.05 0.16 0.55 -0.75 4.35 4.26 1qo6A17 LEU 32 HB2 -0.04 -0.00 0.15 -0.04 1.64 1.71 1qo6A17 LEU 32 HB3 -0.07 0.07 0.05 -0.04 1.64 1.66 1qo6A17 LEU 32 HG -0.03 0.05 0.04 -0.04 1.64 1.66 1qo6A17 LEU 32 HD13 -0.04 0.03 0.02 -0.04 0.93 0.91 1qo6A17 LEU 32 HD23 -0.09 0.00 -0.07 -0.04 0.89 0.70 1qo6A17 GLY 33 H -0.02 -0.14 0.15 -0.55 8.43 7.87 1qo6A17 GLY 33 HA2 -0.01 0.06 0.27 -0.51 4.01 3.81 1qo6A17 GLY 33 HA3 -0.02 0.28 0.78 -0.51 4.01 4.54 1qo6A17 ASN 34 H -0.01 -0.05 0.18 -0.55 8.53 8.10 1qo6A17 ASN 34 HA -0.00 0.19 0.56 -0.75 4.76 4.75 1qo6A17 ASN 34 HB2 -0.00 0.05 0.02 -0.04 2.88 2.90 1qo6A17 ASN 34 HB3 -0.00 0.05 0.10 -0.04 2.79 2.89 1qo6A17 ASN 34 HD21 -0.01 0.06 -0.06 -0.04 7.03 6.98 1qo6A17 ASN 34 HD22 -0.02 -0.00 -0.03 -0.04 7.74 7.65 1qo6A17 GLY 35 H -0.00 -0.12 -0.18 -0.55 8.43 7.58 1qo6A17 GLY 35 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 1qo6A17 GLY 35 HA3 0.02 0.19 0.26 -0.51 4.01 3.97 1qo6A17 VAL 36 H 0.02 0.28 0.09 -0.55 8.24 8.09 1qo6A17 VAL 36 HA 0.02 0.07 1.06 -0.75 4.13 4.52 1qo6A17 VAL 36 HB 0.13 0.06 0.00 -0.04 2.12 2.27 1qo6A17 VAL 36 HG13 0.27 0.00 -0.37 -0.04 0.97 0.83 1qo6A17 VAL 36 HG23 0.21 0.01 -0.27 -0.04 0.95 0.86 1qo6A17 SER 37 H -0.12 0.41 0.32 -0.55 8.46 8.53 1qo6A17 SER 37 HA -0.08 0.21 0.97 -0.75 4.49 4.85 1qo6A17 SER 37 HB2 -0.08 -0.04 -0.01 -0.04 3.95 3.77 1qo6A17 SER 37 HB3 -0.15 -0.02 0.03 -0.04 3.93 3.75 1qo6A17 CYS 38 H -0.11 0.26 0.22 -0.55 8.50 8.33 1qo6A17 CYS 38 HA -0.27 0.13 0.92 -0.75 4.58 4.60 1qo6A17 CYS 38 HB2 -0.10 -0.04 -0.18 -0.04 2.97 2.61 1qo6A17 CYS 38 HB3 -0.25 -0.01 -0.13 -0.04 2.97 2.54 1qo6A17 GLN 39 H -0.17 0.70 0.34 -0.55 8.47 8.80 1qo6A17 GLN 39 HA -0.06 0.15 0.91 -0.75 4.36 4.60 1qo6A17 GLN 39 HB2 -0.08 0.09 -0.03 -0.04 2.15 2.10 1qo6A17 GLN 39 HB3 -0.06 -0.01 0.10 -0.04 2.02 2.01 1qo6A17 GLN 39 HG2 -0.10 0.03 -0.40 -0.04 2.40 1.89 1qo6A17 GLN 39 HG3 -0.15 0.01 -0.11 -0.04 2.39 2.10 1qo6A17 GLN 39 HE21 -0.04 0.02 -0.04 -0.04 6.97 6.86 1qo6A17 GLN 39 HE22 -0.03 -0.01 -0.04 -0.04 7.69 7.56 1qo6A17 GLU 40 H -0.03 0.14 0.15 -0.55 8.60 8.31 1qo6A17 GLU 40 HA -0.02 0.07 0.43 -0.75 4.29 4.01 1qo6A17 GLU 40 HB2 -0.02 0.04 0.15 -0.04 2.09 2.22 1qo6A17 GLU 40 HB3 -0.01 -0.10 -0.00 -0.04 1.99 1.84 1qo6A17 GLU 40 HG2 -0.01 0.05 0.06 -0.04 2.34 2.40 1qo6A17 GLU 40 HG3 -0.01 0.02 0.13 -0.04 2.34 2.44 1qo6A17 THR 41 H -0.01 0.26 0.11 -0.55 8.28 8.09 1qo6A17 THR 41 HA -0.01 0.04 0.31 -0.75 4.39 3.99 1qo6A17 THR 41 HB 0.01 0.00 -0.10 -0.04 4.32 4.18 1qo6A17 THR 41 HG23 0.02 0.01 -0.16 -0.04 1.22 1.06 1qo6A17 ALA 42 H -0.00 -0.08 -0.81 -0.55 8.40 6.97 1qo6A17 ALA 42 HA 0.00 -0.01 0.16 -0.75 4.34 3.73 1qo6A17 ALA 42 HB3 -0.01 0.03 -0.14 -0.04 1.41 1.25 1qo6A17 VAL 43 H 0.02 0.39 0.16 -0.55 8.24 8.27 1qo6A17 VAL 43 HA 0.03 0.04 0.35 -0.75 4.13 3.80 1qo6A17 VAL 43 HB 0.03 0.04 0.13 -0.04 2.12 2.28 1qo6A17 VAL 43 HG13 0.03 0.03 -0.01 -0.04 0.97 0.97 1qo6A17 VAL 43 HG23 0.02 0.03 -0.51 -0.04 0.95 0.44 1qo6A17 THR 44 H 0.03 0.00 0.20 -0.55 8.28 7.96 1qo6A17 THR 44 HA 0.04 -0.04 0.36 -0.75 4.39 4.00 1qo6A17 THR 44 HB 0.06 0.18 0.10 -0.04 4.32 4.61 1qo6A17 THR 44 HG23 0.06 -0.03 0.07 -0.04 1.22 1.29 1qo6A17 GLN 45 H 0.08 -0.08 0.15 -0.55 8.47 8.07 1qo6A17 GLN 45 HA 0.06 0.25 0.74 -0.75 4.36 4.65 1qo6A17 GLN 45 HB2 0.11 -0.09 0.05 -0.04 2.15 2.18 1qo6A17 GLN 45 HB3 0.08 0.00 0.16 -0.04 2.02 2.22 1qo6A17 GLN 45 HG2 0.05 -0.11 -0.12 -0.04 2.40 2.17 1qo6A17 GLN 45 HG3 0.04 0.02 -0.00 -0.04 2.39 2.42 1qo6A17 GLN 45 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1qo6A17 GLN 45 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 1qo6A17 THR 46 H 0.09 0.23 0.11 -0.55 8.28 8.16 1qo6A17 THR 46 HA 0.05 0.43 0.76 -0.75 4.39 4.87 1qo6A17 THR 46 HB -0.01 -0.16 -0.06 -0.04 4.32 4.05 1qo6A17 THR 46 HG23 0.01 0.06 -0.25 -0.04 1.22 1.00 1qo6A17 TYR 47 H -0.16 0.25 0.02 -0.55 8.29 7.85 1qo6A17 TYR 47 HA 0.03 0.24 0.52 -0.75 4.56 4.60 1qo6A17 TYR 47 HB2 0.05 0.00 0.04 -0.04 3.06 3.11 1qo6A17 TYR 47 HB3 0.04 0.09 -0.26 -0.04 2.98 2.80 1qo6A17 TYR 47 HD2 0.09 -0.03 -0.33 -0.04 7.15 6.84 1qo6A17 TYR 47 HE2 -0.01 0.01 -0.29 -0.04 6.85 6.51 1qo6A17 GLY 48 H 0.21 0.21 0.03 -0.55 8.43 8.33 1qo6A17 GLY 48 HA2 0.22 0.02 0.37 -0.51 4.01 4.11 1qo6A17 GLY 48 HA3 0.06 0.13 0.31 -0.51 4.01 4.01 1qo6A17 GLY 49 H -0.06 0.12 0.21 -0.55 8.43 8.16 1qo6A17 GLY 49 HA2 -0.92 -0.01 0.64 -0.51 4.01 3.21 1qo6A17 GLY 49 HA3 -0.87 0.06 0.36 -0.51 4.01 3.05 1qo6A17 ASN 50 H -1.00 0.63 0.47 -0.55 8.53 8.08 1qo6A17 ASN 50 HA -0.26 0.23 0.95 -0.75 4.76 4.93 1qo6A17 ASN 50 HB2 -0.61 -0.11 0.26 -0.04 2.88 2.37 1qo6A17 ASN 50 HB3 -0.18 -0.10 0.24 -0.04 2.79 2.72 1qo6A17 ASN 50 HD21 -0.16 -0.09 -0.14 -0.04 7.03 6.60 1qo6A17 ASN 50 HD22 -0.03 -0.01 0.04 -0.04 7.74 7.70 1qo6A17 SER 51 H -0.35 0.23 0.34 -0.55 8.46 8.14 1qo6A17 SER 51 HA -0.10 0.23 0.72 -0.75 4.49 4.59 1qo6A17 SER 51 HB2 -0.11 -0.20 -0.10 -0.04 3.95 3.50 1qo6A17 SER 51 HB3 -0.07 0.09 -0.05 -0.04 3.93 3.85 1qo6A17 ASN 52 H -0.17 0.18 -0.16 -0.55 8.53 7.83 1qo6A17 ASN 52 HA -0.04 -0.06 0.17 -0.75 4.76 4.07 1qo6A17 ASN 52 HB2 -0.04 -0.02 -0.24 -0.04 2.88 2.54 1qo6A17 ASN 52 HB3 -0.03 0.33 -0.10 -0.04 2.79 2.95 1qo6A17 ASN 52 HD21 -0.01 0.07 -0.00 -0.04 7.03 7.04 1qo6A17 ASN 52 HD22 0.00 -0.04 0.04 -0.04 7.74 7.70 1qo6A17 GLY 53 H -0.07 -0.02 -0.39 -0.55 8.43 7.41 1qo6A17 GLY 53 HA2 0.03 0.18 0.57 -0.51 4.01 4.28 1qo6A17 GLY 53 HA3 0.01 -0.10 -0.12 -0.51 4.01 3.29 1qo6A17 GLU 54 H -0.03 -0.03 -0.09 -0.55 8.60 7.90 1qo6A17 GLU 54 HA -0.00 0.24 0.82 -0.75 4.29 4.59 1qo6A17 GLU 54 HB2 -0.03 -0.15 -0.08 -0.04 2.09 1.78 1qo6A17 GLU 54 HB3 -0.01 0.08 0.03 -0.04 1.99 2.05 1qo6A17 GLU 54 HG2 -0.03 0.35 -0.25 -0.04 2.34 2.37 1qo6A17 GLU 54 HG3 -0.02 -0.05 -0.05 -0.04 2.34 2.18 1qo6A17 PRO 55 HA 0.01 -0.02 0.36 -0.51 4.44 4.28 1qo6A17 PRO 55 HB2 0.01 0.08 0.02 -0.04 2.28 2.35 1qo6A17 PRO 55 HB3 0.02 0.03 0.11 -0.04 2.02 2.13 1qo6A17 PRO 55 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1qo6A17 PRO 55 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1qo6A17 PRO 55 HD2 0.00 0.11 0.16 -0.04 3.68 3.91 1qo6A17 PRO 55 HD3 0.00 0.16 0.20 -0.04 3.65 3.97 1qo6A17 CYS 56 H 0.02 0.06 0.13 -0.55 8.50 8.16 1qo6A17 CYS 56 HA 0.00 0.10 0.57 -0.75 4.58 4.50 1qo6A17 CYS 56 HB2 0.02 0.04 -0.03 -0.04 2.97 2.96 1qo6A17 CYS 56 HB3 0.07 -0.00 -0.05 -0.04 2.97 2.95 1qo6A17 VAL 57 H 0.05 0.62 0.17 -0.55 8.24 8.53 1qo6A17 VAL 57 HA 0.08 0.21 0.81 -0.75 4.13 4.47 1qo6A17 VAL 57 HB 0.05 0.32 -0.36 -0.04 2.12 2.10 1qo6A17 VAL 57 HG13 0.09 -0.07 -0.59 -0.04 0.97 0.35 1qo6A17 VAL 57 HG23 0.08 -0.02 -0.04 -0.04 0.95 0.92 1qo6A17 LEU 58 H 0.14 0.12 -0.12 -0.55 8.37 7.97 1qo6A17 LEU 58 HA 0.31 0.14 0.55 -0.75 4.35 4.60 1qo6A17 LEU 58 HB2 0.12 0.09 0.03 -0.04 1.64 1.84 1qo6A17 LEU 58 HB3 0.30 -0.03 0.05 -0.04 1.64 1.92 1qo6A17 LEU 58 HG 0.21 0.05 -0.36 -0.04 1.64 1.49 1qo6A17 LEU 58 HD13 0.28 -0.04 -0.15 -0.04 0.93 0.98 1qo6A17 LEU 58 HD23 0.09 0.03 -0.05 -0.04 0.89 0.92 1qo6A17 PRO 59 HA 0.03 0.26 0.54 -0.51 4.44 4.76 1qo6A17 PRO 59 HB2 0.11 0.04 -0.01 -0.04 2.28 2.38 1qo6A17 PRO 59 HB3 0.33 -0.04 -0.08 -0.04 2.02 2.19 1qo6A17 PRO 59 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1qo6A17 PRO 59 HG3 -0.24 -0.01 0.05 -0.04 2.03 1.79 1qo6A17 PRO 59 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 1qo6A17 PRO 59 HD3 -0.06 0.13 0.40 -0.04 3.65 4.08 1qo6A17 PHE 60 H -0.51 0.28 0.32 -0.55 8.34 7.89 1qo6A17 PHE 60 HA 0.13 0.29 0.99 -0.75 4.62 5.28 1qo6A17 PHE 60 HB2 0.15 -0.08 0.19 -0.04 3.15 3.38 1qo6A17 PHE 60 HB3 0.10 0.28 0.04 -0.04 3.06 3.43 1qo6A17 PHE 60 HD2 0.11 0.03 -0.28 -0.04 7.28 7.10 1qo6A17 PHE 60 HE2 -0.48 -0.03 -0.17 -0.04 7.38 6.65 1qo6A17 PHE 60 HZ -0.57 0.24 -0.01 -0.04 7.32 6.94 1qo6A17 THR 61 H 0.45 0.22 0.23 -0.55 8.28 8.62 1qo6A17 THR 61 HA 0.29 0.42 1.18 -0.75 4.39 5.53 1qo6A17 THR 61 HB 0.20 -0.10 0.04 -0.04 4.32 4.42 1qo6A17 THR 61 HG23 0.11 -0.03 -0.05 -0.04 1.22 1.21 1qo6A17 TYR 62 H 0.59 0.43 -0.00 -0.55 8.29 8.75 1qo6A17 TYR 62 HA 0.30 0.13 0.76 -0.75 4.56 4.99 1qo6A17 TYR 62 HB2 0.42 0.07 -0.23 -0.04 3.06 3.27 1qo6A17 TYR 62 HB3 0.14 -0.01 -0.11 -0.04 2.98 2.96 1qo6A17 TYR 62 HD2 0.28 -0.01 -0.14 -0.04 7.15 7.24 1qo6A17 TYR 62 HE2 0.18 0.14 -0.20 -0.04 6.85 6.92 1qo6A17 ASN 63 H -0.34 0.22 0.11 -0.55 8.53 7.98 1qo6A17 ASN 63 HA -0.23 0.08 0.34 -0.75 4.76 4.19 1qo6A17 ASN 63 HB2 -0.11 -0.05 -0.47 -0.04 2.88 2.20 1qo6A17 ASN 63 HB3 0.08 0.04 0.17 -0.04 2.79 3.03 1qo6A17 ASN 63 HD21 -0.45 -0.05 -0.03 -0.04 7.03 6.45 1qo6A17 ASN 63 HD22 -0.03 0.03 0.03 -0.04 7.74 7.74 1qo6A17 GLY 64 H 0.07 -0.04 -0.68 -0.55 8.43 7.25 1qo6A17 GLY 64 HA2 0.01 0.22 0.79 -0.51 4.01 4.52 1qo6A17 GLY 64 HA3 0.04 0.01 0.24 -0.51 4.01 3.79 1qo6A17 ARG 65 H 0.13 0.27 -0.28 -0.55 8.46 8.02 1qo6A17 ARG 65 HA -0.07 0.26 0.88 -0.75 4.34 4.66 1qo6A17 ARG 65 HB2 -0.31 -0.06 0.20 -0.04 1.90 1.68 1qo6A17 ARG 65 HB3 -0.10 0.03 -0.05 -0.04 1.80 1.63 1qo6A17 ARG 65 HG2 0.20 0.34 0.05 -0.04 1.67 2.21 1qo6A17 ARG 65 HG3 -1.17 -0.01 -0.11 -0.04 1.67 0.34 1qo6A17 ARG 65 HD2 -0.51 -0.05 -0.05 -0.04 3.22 2.58 1qo6A17 ARG 65 HD3 -0.28 -0.02 -0.01 -0.04 3.22 2.87 1qo6A17 THR 66 H -0.46 0.21 0.20 -0.55 8.28 7.69 1qo6A17 THR 66 HA -0.02 0.33 1.02 -0.75 4.39 4.97 1qo6A17 THR 66 HB -0.20 -0.08 0.02 -0.04 4.32 4.01 1qo6A17 THR 66 HG23 -0.04 -0.04 -0.04 -0.04 1.22 1.06 1qo6A17 PHE 67 H -0.35 0.41 0.24 -0.55 8.34 8.09 1qo6A17 PHE 67 HA -0.43 0.17 0.97 -0.75 4.62 4.57 1qo6A17 PHE 67 HB2 -1.23 0.02 0.07 -0.04 3.15 1.97 1qo6A17 PHE 67 HB3 -0.36 0.08 0.10 -0.04 3.06 2.84 1qo6A17 PHE 67 HD2 -0.32 0.03 -0.12 -0.04 7.28 6.83 1qo6A17 PHE 67 HE2 0.09 -0.05 -0.10 -0.04 7.38 7.28 1qo6A17 PHE 67 HZ 0.22 0.09 -0.10 -0.04 7.32 7.48 1qo6A17 TYR 68 H -0.17 0.20 0.18 -0.55 8.29 7.94 1qo6A17 TYR 68 HA -0.10 0.11 0.68 -0.75 4.56 4.50 1qo6A17 TYR 68 HB2 -0.09 0.01 0.12 -0.04 3.06 3.05 1qo6A17 TYR 68 HB3 -0.05 0.03 0.15 -0.04 2.98 3.07 1qo6A17 TYR 68 HD2 -0.11 -0.02 -0.15 -0.04 7.15 6.83 1qo6A17 TYR 68 HE2 -0.06 0.01 -0.16 -0.04 6.85 6.60 1qo6A17 SER 69 H 0.02 0.09 -0.18 -0.55 8.46 7.84 1qo6A17 SER 69 HA 0.14 0.08 0.40 -0.75 4.49 4.36 1qo6A17 SER 69 HB2 0.03 0.06 0.07 -0.04 3.95 4.07 1qo6A17 SER 69 HB3 0.05 0.02 0.25 -0.04 3.93 4.21 1qo6A17 CYS 70 H 0.02 0.17 0.04 -0.55 8.50 8.17 1qo6A17 CYS 70 HA -0.20 0.22 0.20 -0.75 4.58 4.05 1qo6A17 CYS 70 HB2 -0.04 -0.02 -0.16 -0.04 2.97 2.72 1qo6A17 CYS 70 HB3 -0.09 -0.16 -0.23 -0.04 2.97 2.44 1qo6A17 THR 71 H -0.56 0.27 0.41 -0.55 8.28 7.84 1qo6A17 THR 71 HA -0.22 0.08 0.38 -0.75 4.39 3.88 1qo6A17 THR 71 HB -0.26 0.32 -0.02 -0.04 4.32 4.32 1qo6A17 THR 71 HG23 -1.48 -0.00 -0.12 -0.04 1.22 -0.42 1qo6A17 THR 72 H -0.13 0.23 0.06 -0.55 8.28 7.89 1qo6A17 THR 72 HA 0.12 0.26 0.92 -0.75 4.39 4.93 1qo6A17 THR 72 HB 0.07 0.05 0.17 -0.04 4.32 4.58 1qo6A17 THR 72 HG23 0.08 0.01 -0.63 -0.04 1.22 0.65 1qo6A17 GLU 73 H -0.10 0.16 -0.16 -0.55 8.60 7.95 1qo6A17 GLU 73 HA 0.17 0.22 0.62 -0.75 4.29 4.55 1qo6A17 GLU 73 HB2 0.16 -0.01 -0.01 -0.04 2.09 2.18 1qo6A17 GLU 73 HB3 0.38 0.06 0.10 -0.04 1.99 2.49 1qo6A17 GLU 73 HG2 0.12 -0.10 -0.09 -0.04 2.34 2.23 1qo6A17 GLU 73 HG3 0.35 0.03 -0.03 -0.04 2.34 2.66 1qo6A17 GLY 74 H 0.53 -0.02 -0.50 -0.55 8.43 7.89 1qo6A17 GLY 74 HA2 0.12 0.00 0.20 -0.51 4.01 3.82 1qo6A17 GLY 74 HA3 0.35 0.26 0.85 -0.51 4.01 4.96 1qo6A17 ARG 75 H 0.20 0.18 -0.11 -0.55 8.46 8.18 1qo6A17 ARG 75 HA 0.01 0.23 0.75 -0.75 4.34 4.57 1qo6A17 ARG 75 HB2 -0.06 -0.16 0.11 -0.04 1.90 1.75 1qo6A17 ARG 75 HB3 -0.04 0.17 -0.04 -0.04 1.80 1.85 1qo6A17 ARG 75 HG2 0.18 -0.01 0.10 -0.04 1.67 1.90 1qo6A17 ARG 75 HG3 0.03 -0.23 0.08 -0.04 1.67 1.51 1qo6A17 ARG 75 HD2 0.20 -0.12 -0.11 -0.04 3.22 3.15 1qo6A17 ARG 75 HD3 0.50 0.31 0.06 -0.04 3.22 4.05 1qo6A17 GLN 76 H -0.02 0.21 0.10 -0.55 8.47 8.21 1qo6A17 GLN 76 HA 0.01 0.25 0.77 -0.75 4.36 4.64 1qo6A17 GLN 76 HB2 0.00 0.05 0.16 -0.04 2.15 2.32 1qo6A17 GLN 76 HB3 0.01 0.02 0.00 -0.04 2.02 2.01 1qo6A17 GLN 76 HG2 -0.02 -0.08 0.02 -0.04 2.40 2.28 1qo6A17 GLN 76 HG3 -0.02 0.04 -0.07 -0.04 2.39 2.30 1qo6A17 GLN 76 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.89 1qo6A17 GLN 76 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.66 1qo6A17 ASP 77 H -0.09 -0.07 -0.30 -0.55 8.40 7.40 1qo6A17 ASP 77 HA -0.09 0.25 0.79 -0.75 4.63 4.83 1qo6A17 ASP 77 HB2 -0.81 0.05 -0.07 -0.04 2.71 1.83 1qo6A17 ASP 77 HB3 -0.25 0.07 0.04 -0.04 2.70 2.53 1qo6A17 GLY 78 H -0.12 -0.11 0.05 -0.55 8.43 7.71 1qo6A17 GLY 78 HA2 0.04 0.28 0.91 -0.51 4.01 4.73 1qo6A17 GLY 78 HA3 0.04 0.05 0.21 -0.51 4.01 3.79 1qo6A17 HIS 79 H -0.03 -0.12 0.10 -0.55 8.41 7.81 1qo6A17 HIS 79 HA -0.08 0.23 0.87 -0.75 4.63 4.90 1qo6A17 HIS 79 HB2 -0.12 -0.05 0.10 -0.04 3.26 3.16 1qo6A17 HIS 79 HB3 -0.72 0.06 0.01 -0.04 3.20 2.50 1qo6A17 HIS 79 HD2 -0.31 0.01 -0.02 -0.04 6.97 6.60 1qo6A17 HIS 79 HE1 -0.07 0.10 -0.18 -0.04 7.75 7.55 1qo6A17 LEU 80 H 0.09 0.32 0.19 -0.55 8.37 8.42 1qo6A17 LEU 80 HA 0.01 0.05 0.24 -0.75 4.35 3.90 1qo6A17 LEU 80 HB2 0.07 0.28 0.19 -0.04 1.64 2.14 1qo6A17 LEU 80 HB3 0.00 -0.04 -0.12 -0.04 1.64 1.44 1qo6A17 LEU 80 HG -0.02 -0.11 -0.19 -0.04 1.64 1.27 1qo6A17 LEU 80 HD13 0.06 0.03 -0.05 -0.04 0.93 0.92 1qo6A17 LEU 80 HD23 0.02 0.00 -0.19 -0.04 0.89 0.68 1qo6A17 TRP 81 H -0.36 0.60 0.50 -0.55 7.97 8.17 1qo6A17 TRP 81 HA 0.05 0.33 1.03 -0.75 4.62 5.28 1qo6A17 TRP 81 HB2 -0.15 -0.03 0.02 -0.04 3.23 3.03 1qo6A17 TRP 81 HB3 0.15 0.00 -0.15 -0.04 3.23 3.19 1qo6A17 TRP 81 HD1 -0.03 0.17 0.15 -0.04 7.22 7.47 1qo6A17 TRP 81 HE1 -0.23 -0.45 -0.08 -0.04 10.20 9.40 1qo6A17 TRP 81 HE3 -0.65 0.13 -0.42 -0.04 7.59 6.61 1qo6A17 TRP 81 HZ2 -1.48 -0.01 -0.25 -0.04 7.44 5.65 1qo6A17 TRP 81 HZ3 -1.12 -0.02 -0.28 -0.04 7.13 5.67 1qo6A17 TRP 81 HH2 -1.63 -0.01 -0.17 -0.04 7.19 5.33 1qo6A17 CYS 82 H 0.18 0.54 0.38 -0.55 8.50 9.06 1qo6A17 CYS 82 HA -0.51 0.18 0.66 -0.75 4.58 4.16 1qo6A17 CYS 82 HB2 -0.04 0.00 -0.12 -0.04 2.97 2.77 1qo6A17 CYS 82 HB3 -0.05 0.01 -0.32 -0.04 2.97 2.57 1qo6A17 SER 83 H -0.76 0.21 0.04 -0.55 8.46 7.41 1qo6A17 SER 83 HA -0.25 0.20 1.12 -0.75 4.49 4.81 1qo6A17 SER 83 HB2 -0.55 -0.00 -0.02 -0.04 3.95 3.33 1qo6A17 SER 83 HB3 -0.92 -0.02 0.06 -0.04 3.93 3.02 1qo6A17 THR 84 H -0.04 0.45 0.22 -0.55 8.28 8.36 1qo6A17 THR 84 HA 0.00 -0.07 0.59 -0.75 4.39 4.15 1qo6A17 THR 84 HB -0.00 0.32 0.08 -0.04 4.32 4.67 1qo6A17 THR 84 HG23 -0.04 -0.07 -0.28 -0.04 1.22 0.79 1qo6A17 THR 85 H 0.04 0.11 -0.08 -0.55 8.28 7.79 1qo6A17 THR 85 HA 0.05 0.25 0.90 -0.75 4.39 4.84 1qo6A17 THR 85 HB 0.08 -0.09 -0.04 -0.04 4.32 4.24 1qo6A17 THR 85 HG23 0.05 -0.00 -0.12 -0.04 1.22 1.11 1qo6A17 SER 86 H 0.07 0.22 0.09 -0.55 8.46 8.30 1qo6A17 SER 86 HA 0.13 0.17 0.38 -0.75 4.49 4.42 1qo6A17 SER 86 HB2 0.08 -0.00 -0.00 -0.04 3.95 3.98 1qo6A17 SER 86 HB3 0.09 0.10 0.12 -0.04 3.93 4.19 1qo6A17 ASN 87 H 0.07 0.10 -0.27 -0.55 8.53 7.89 1qo6A17 ASN 87 HA 0.10 0.22 0.85 -0.75 4.76 5.17 1qo6A17 ASN 87 HB2 0.04 0.04 0.10 -0.04 2.88 3.03 1qo6A17 ASN 87 HB3 0.03 -0.09 0.23 -0.04 2.79 2.92 1qo6A17 ASN 87 HD21 0.01 -0.03 0.01 -0.04 7.03 6.97 1qo6A17 ASN 87 HD22 0.02 0.07 -0.02 -0.04 7.74 7.77 1qo6A17 TYR 88 H 0.21 0.52 -0.11 -0.55 8.29 8.36 1qo6A17 TYR 88 HA -0.00 -0.08 0.54 -0.75 4.56 4.27 1qo6A17 TYR 88 HB2 -0.02 0.04 0.09 -0.04 3.06 3.12 1qo6A17 TYR 88 HB3 0.02 0.12 0.11 -0.04 2.98 3.18 1qo6A17 TYR 88 HD2 0.03 -0.02 -0.28 -0.04 7.15 6.85 1qo6A17 TYR 88 HE2 -0.22 0.02 -0.17 -0.04 6.85 6.44 1qo6A17 GLU 89 H 0.06 0.14 -0.12 -0.55 8.60 8.15 1qo6A17 GLU 89 HA -0.35 0.12 0.37 -0.75 4.29 3.68 1qo6A17 GLU 89 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 1qo6A17 GLU 89 HB3 -0.04 0.06 0.08 -0.04 1.99 2.05 1qo6A17 GLU 89 HG2 0.10 0.01 0.05 -0.04 2.34 2.45 1qo6A17 GLU 89 HG3 0.18 0.02 0.11 -0.04 2.34 2.61 1qo6A17 GLN 90 H -0.08 -0.03 -0.81 -0.55 8.47 7.01 1qo6A17 GLN 90 HA -0.08 0.25 0.87 -0.75 4.36 4.64 1qo6A17 GLN 90 HB2 -0.03 0.04 -0.02 -0.04 2.15 2.10 1qo6A17 GLN 90 HB3 -0.02 -0.10 -0.01 -0.04 2.02 1.85 1qo6A17 GLN 90 HG2 -0.01 -0.04 -0.05 -0.04 2.40 2.26 1qo6A17 GLN 90 HG3 -0.02 0.06 -0.36 -0.04 2.39 2.03 1qo6A17 GLN 90 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 1qo6A17 GLN 90 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.61 1qo6A17 ASP 91 H -0.04 0.50 0.22 -0.55 8.40 8.53 1qo6A17 ASP 91 HA -0.02 0.12 0.51 -0.75 4.63 4.48 1qo6A17 ASP 91 HB2 0.03 -0.02 0.13 -0.04 2.71 2.82 1qo6A17 ASP 91 HB3 0.02 -0.02 0.00 -0.04 2.70 2.66 1qo6A17 GLN 92 H -0.14 0.19 0.08 -0.55 8.47 8.06 1qo6A17 GLN 92 HA -0.30 0.09 0.26 -0.75 4.36 3.66 1qo6A17 GLN 92 HB2 -0.10 0.08 -0.52 -0.04 2.15 1.56 1qo6A17 GLN 92 HB3 -0.03 0.09 0.29 -0.04 2.02 2.33 1qo6A17 GLN 92 HG2 -0.03 -0.02 0.06 -0.04 2.40 2.37 1qo6A17 GLN 92 HG3 -0.04 -0.09 0.10 -0.04 2.39 2.32 1qo6A17 GLN 92 HE21 -0.38 0.06 -0.10 -0.04 6.97 6.50 1qo6A17 GLN 92 HE22 -0.22 0.01 -0.08 -0.04 7.69 7.35 1qo6A17 LYS 93 H 0.11 -0.02 -0.23 -0.55 8.42 7.72 1qo6A17 LYS 93 HA 0.00 0.20 0.62 -0.75 4.32 4.39 1qo6A17 LYS 93 HB2 0.05 -0.12 0.08 -0.04 1.87 1.84 1qo6A17 LYS 93 HB3 0.00 0.01 -0.06 -0.04 1.79 1.70 1qo6A17 LYS 93 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.33 1qo6A17 LYS 93 HG3 -0.02 0.11 -0.09 -0.04 1.46 1.42 1qo6A17 LYS 93 HD2 -0.01 0.10 -0.44 -0.04 1.69 1.29 1qo6A17 LYS 93 HD3 0.01 -0.19 -0.62 -0.04 1.68 0.84 1qo6A17 LYS 93 HE2 -0.01 0.21 0.02 -0.04 2.99 3.16 1qo6A17 LYS 93 HE3 -0.01 -0.08 -0.04 -0.04 2.99 2.82 1qo6A17 TYR 94 H -0.12 0.29 0.22 -0.55 8.29 8.13 1qo6A17 TYR 94 HA -0.16 0.11 1.04 -0.75 4.56 4.80 1qo6A17 TYR 94 HB2 -0.33 0.28 0.22 -0.04 3.06 3.19 1qo6A17 TYR 94 HB3 -0.28 -0.03 -0.18 -0.04 2.98 2.44 1qo6A17 TYR 94 HD2 -0.15 0.11 -0.15 -0.04 7.15 6.92 1qo6A17 TYR 94 HE2 -0.73 0.05 -0.07 -0.04 6.85 6.06 1qo6A17 SER 95 H 0.02 0.49 0.29 -0.55 8.46 8.70 1qo6A17 SER 95 HA -0.38 0.07 0.96 -0.75 4.49 4.39 1qo6A17 SER 95 HB2 -0.07 0.18 -0.01 -0.04 3.95 4.01 1qo6A17 SER 95 HB3 -0.13 -0.15 0.03 -0.04 3.93 3.65 1qo6A17 PHE 96 H -0.26 0.37 0.15 -0.55 8.34 8.05 1qo6A17 PHE 96 HA 0.02 0.22 0.75 -0.75 4.62 4.86 1qo6A17 PHE 96 HB2 -0.93 0.19 0.10 -0.04 3.15 2.47 1qo6A17 PHE 96 HB3 -0.71 -0.07 0.11 -0.04 3.06 2.35 1qo6A17 PHE 96 HD2 -0.01 0.12 -0.14 -0.04 7.28 7.21 1qo6A17 PHE 96 HE2 0.15 0.01 -0.04 -0.04 7.38 7.46 1qo6A17 PHE 96 HZ 0.19 0.02 -0.02 -0.04 7.32 7.46 1qo6A17 CYS 97 H 0.07 0.27 0.21 -0.55 8.50 8.50 1qo6A17 CYS 97 HA 0.10 0.31 0.68 -0.75 4.58 4.92 1qo6A17 CYS 97 HB2 0.06 -0.13 -0.38 -0.04 2.97 2.48 1qo6A17 CYS 97 HB3 0.07 -0.06 -0.17 -0.04 2.97 2.76 1qo6A17 THR 98 H 0.27 0.13 -0.07 -0.55 8.28 8.07 1qo6A17 THR 98 HA 0.28 0.08 0.35 -0.75 4.39 4.35 1qo6A17 THR 98 HB 0.06 0.19 0.05 -0.04 4.32 4.58 1qo6A17 THR 98 HG23 0.06 0.01 -0.05 -0.04 1.22 1.20 1qo6A17 ASP 99 H 0.08 0.05 0.05 -0.55 8.40 8.03 1qo6A17 ASP 99 HA 0.04 -0.02 0.38 -0.75 4.63 4.27 1qo6A17 ASP 99 HB2 0.07 -0.05 -0.42 -0.04 2.71 2.26 1qo6A17 ASP 99 HB3 0.11 0.19 0.36 -0.04 2.70 3.32 1qo6A17 HIS 100 H 0.16 0.59 -0.41 -0.55 8.41 8.21 1qo6A17 HIS 100 HA 0.00 0.08 0.47 -0.75 4.63 4.42 1qo6A17 HIS 100 HB2 -0.00 0.11 0.12 -0.04 3.26 3.46 1qo6A17 HIS 100 HB3 -0.02 0.08 -0.02 -0.04 3.20 3.19 1qo6A17 HIS 100 HD2 -0.01 -0.02 0.06 -0.04 6.97 6.95 1qo6A17 HIS 100 HE1 0.01 -0.00 0.02 -0.04 7.75 7.73 1qo6A17 THR 101 H 0.05 0.09 0.04 -0.55 8.28 7.92 1qo6A17 THR 101 HA -0.01 0.10 0.13 -0.75 4.39 3.86 1qo6A17 THR 101 HB 0.01 0.03 0.05 -0.04 4.32 4.38 1qo6A17 THR 101 HG23 -0.01 0.01 0.03 -0.04 1.22 1.22