============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 10 1.000 5.968 8.251 0.347 -99.200 -91.000 TRP 39 1.040 2.189 1.994 -4.807 -99.200 -91.000 TRP6 39 1.020 1.493 1.906 -2.554 -99.200 -91.000 TYR 52 0.840 0.391 -5.883 -7.573 -99.200 -91.000 HIS 66 0.900 -8.548 -6.779 -6.710 -99.200 -91.000 TYR 76 0.840 3.328 -5.522 -0.631 -99.200 -91.000 PHE 98 1.000 -8.783 -35.113 9.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqhA9 GLY 1 HA2 -0.00 -0.04 0.20 -0.51 4.01 3.66 2gqhA9 GLY 1 HA3 -0.00 -0.05 0.14 -0.51 4.01 3.59 2gqhA9 SER 2 H -0.00 0.22 0.13 -0.55 8.46 8.26 2gqhA9 SER 2 HA -0.01 0.18 0.90 -0.75 4.49 4.81 2gqhA9 SER 2 HB2 -0.01 -0.03 -0.01 -0.04 3.95 3.86 2gqhA9 SER 2 HB3 -0.01 0.02 -0.12 -0.04 3.93 3.78 2gqhA9 SER 3 H -0.01 0.23 0.09 -0.55 8.46 8.23 2gqhA9 SER 3 HA -0.01 0.10 0.66 -0.75 4.49 4.49 2gqhA9 SER 3 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.92 2gqhA9 SER 3 HB3 -0.00 0.10 -0.26 -0.04 3.93 3.73 2gqhA9 GLY 4 H -0.01 0.20 0.15 -0.55 8.43 8.22 2gqhA9 GLY 4 HA2 -0.01 0.03 0.29 -0.51 4.01 3.82 2gqhA9 GLY 4 HA3 -0.01 0.21 0.95 -0.51 4.01 4.66 2gqhA9 SER 5 H -0.01 0.16 0.10 -0.55 8.46 8.17 2gqhA9 SER 5 HA -0.01 0.12 0.72 -0.75 4.49 4.56 2gqhA9 SER 5 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.97 2gqhA9 SER 5 HB3 -0.01 -0.00 0.21 -0.04 3.93 4.08 2gqhA9 SER 6 H -0.02 0.21 0.14 -0.55 8.46 8.25 2gqhA9 SER 6 HA -0.02 0.19 0.73 -0.75 4.49 4.64 2gqhA9 SER 6 HB2 -0.02 0.02 0.01 -0.04 3.95 3.92 2gqhA9 SER 6 HB3 -0.02 -0.04 0.09 -0.04 3.93 3.91 2gqhA9 GLY 7 H -0.04 0.19 0.16 -0.55 8.43 8.21 2gqhA9 GLY 7 HA2 -0.06 0.04 0.33 -0.51 4.01 3.82 2gqhA9 GLY 7 HA3 -0.05 0.16 0.74 -0.51 4.01 4.34 2gqhA9 ALA 8 H -0.11 0.36 0.31 -0.55 8.40 8.41 2gqhA9 ALA 8 HA -0.09 0.17 0.82 -0.75 4.34 4.48 2gqhA9 ALA 8 HB3 -0.16 0.03 -0.00 -0.04 1.41 1.24 2gqhA9 ARG 9 H -0.13 0.13 0.24 -0.55 8.46 8.15 2gqhA9 ARG 9 HA -0.14 0.15 1.02 -0.75 4.34 4.62 2gqhA9 ARG 9 HB2 -0.02 0.06 0.01 -0.04 1.90 1.91 2gqhA9 ARG 9 HB3 -0.05 0.06 -0.08 -0.04 1.80 1.69 2gqhA9 ARG 9 HG2 -0.05 -0.00 0.10 -0.04 1.67 1.68 2gqhA9 ARG 9 HG3 -0.03 -0.10 -0.09 -0.04 1.67 1.40 2gqhA9 ARG 9 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2gqhA9 ARG 9 HD3 -0.00 0.05 -0.10 -0.04 3.22 3.13 2gqhA9 PHE 10 H 0.01 0.18 0.11 -0.55 8.34 8.08 2gqhA9 PHE 10 HA -0.04 0.15 0.64 -0.75 4.62 4.62 2gqhA9 PHE 10 HB2 -0.05 0.02 0.16 -0.04 3.15 3.24 2gqhA9 PHE 10 HB3 -0.04 -0.06 0.13 -0.04 3.06 3.04 2gqhA9 PHE 10 HD2 -0.07 -0.01 -0.13 -0.04 7.28 7.03 2gqhA9 PHE 10 HE2 -0.16 0.06 0.02 -0.04 7.38 7.26 2gqhA9 PHE 10 HZ -0.28 -0.07 -0.35 -0.04 7.32 6.57 2gqhA9 THR 11 H 0.03 0.29 0.38 -0.55 8.28 8.43 2gqhA9 THR 11 HA 0.04 0.12 0.46 -0.75 4.39 4.25 2gqhA9 THR 11 HB 0.01 -0.01 0.07 -0.04 4.32 4.34 2gqhA9 THR 11 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.01 2gqhA9 GLU 12 H 0.10 0.07 -0.06 -0.55 8.60 8.17 2gqhA9 GLU 12 HA 0.04 0.21 0.81 -0.75 4.29 4.60 2gqhA9 GLU 12 HB2 0.05 -0.05 0.03 -0.04 2.09 2.08 2gqhA9 GLU 12 HB3 0.08 -0.19 0.17 -0.04 1.99 2.00 2gqhA9 GLU 12 HG2 0.04 0.12 -0.04 -0.04 2.34 2.42 2gqhA9 GLU 12 HG3 0.03 0.04 0.06 -0.04 2.34 2.44 2gqhA9 GLY 13 H 0.15 -0.10 -0.01 -0.55 8.43 7.93 2gqhA9 GLY 13 HA2 -0.13 -0.06 0.33 -0.51 4.01 3.64 2gqhA9 GLY 13 HA3 -0.04 0.19 0.41 -0.51 4.01 4.06 2gqhA9 LEU 14 H -0.18 0.07 0.14 -0.55 8.37 7.85 2gqhA9 LEU 14 HA -0.03 0.31 0.85 -0.75 4.35 4.73 2gqhA9 LEU 14 HB2 -0.16 -0.05 -0.07 -0.04 1.64 1.32 2gqhA9 LEU 14 HB3 -0.03 0.04 -0.21 -0.04 1.64 1.40 2gqhA9 LEU 14 HG -0.23 -0.06 -0.22 -0.04 1.64 1.09 2gqhA9 LEU 14 HD13 -0.20 -0.02 -0.32 -0.04 0.93 0.36 2gqhA9 LEU 14 HD23 0.18 0.04 -0.16 -0.04 0.89 0.91 2gqhA9 ARG 15 H 0.01 0.20 0.23 -0.55 8.46 8.34 2gqhA9 ARG 15 HA -0.01 0.15 0.93 -0.75 4.34 4.66 2gqhA9 ARG 15 HB2 0.01 0.00 0.12 -0.04 1.90 2.00 2gqhA9 ARG 15 HB3 0.00 -0.00 0.11 -0.04 1.80 1.87 2gqhA9 ARG 15 HG2 0.00 0.02 -0.06 -0.04 1.67 1.60 2gqhA9 ARG 15 HG3 0.01 0.05 -0.16 -0.04 1.67 1.53 2gqhA9 ARG 15 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2gqhA9 ARG 15 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2gqhA9 ASN 16 H 0.00 0.09 0.20 -0.55 8.53 8.28 2gqhA9 ASN 16 HA 0.01 -0.02 0.45 -0.75 4.76 4.45 2gqhA9 ASN 16 HB2 0.01 0.07 0.14 -0.04 2.88 3.06 2gqhA9 ASN 16 HB3 0.01 -0.02 0.20 -0.04 2.79 2.94 2gqhA9 ASN 16 HD21 0.00 -0.00 0.15 -0.04 7.03 7.14 2gqhA9 ASN 16 HD22 0.00 0.02 0.05 -0.04 7.74 7.77 2gqhA9 GLU 17 H 0.00 0.41 0.37 -0.55 8.60 8.84 2gqhA9 GLU 17 HA -0.01 0.20 0.91 -0.75 4.29 4.63 2gqhA9 GLU 17 HB2 -0.03 0.13 -0.08 -0.04 2.09 2.06 2gqhA9 GLU 17 HB3 -0.05 -0.11 0.02 -0.04 1.99 1.81 2gqhA9 GLU 17 HG2 -0.07 -0.04 -0.03 -0.04 2.34 2.15 2gqhA9 GLU 17 HG3 -0.04 -0.06 -0.08 -0.04 2.34 2.11 2gqhA9 GLU 18 H -0.01 0.28 0.20 -0.55 8.60 8.52 2gqhA9 GLU 18 HA -0.00 0.11 0.98 -0.75 4.29 4.63 2gqhA9 GLU 18 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.07 2gqhA9 GLU 18 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.96 2gqhA9 GLU 18 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 2gqhA9 GLU 18 HG3 0.00 0.17 -0.10 -0.04 2.34 2.37 2gqhA9 ALA 19 H -0.00 0.83 0.38 -0.55 8.40 9.07 2gqhA9 ALA 19 HA -0.01 0.15 0.72 -0.75 4.34 4.45 2gqhA9 ALA 19 HB3 -0.02 0.03 -0.11 -0.04 1.41 1.27 2gqhA9 MET 20 H -0.00 0.13 0.14 -0.55 8.47 8.19 2gqhA9 MET 20 HA 0.00 0.16 0.84 -0.75 4.52 4.77 2gqhA9 MET 20 HB2 0.00 -0.04 0.09 -0.04 2.15 2.16 2gqhA9 MET 20 HB3 0.00 0.10 0.10 -0.04 2.03 2.18 2gqhA9 MET 20 HG2 0.00 0.01 -0.08 -0.04 2.63 2.52 2gqhA9 MET 20 HG3 -0.00 -0.02 0.01 -0.04 2.56 2.50 2gqhA9 MET 20 HE3 0.00 -0.00 -0.06 -0.04 2.10 2.00 2gqhA9 GLU 21 H 0.01 0.76 0.19 -0.55 8.60 9.01 2gqhA9 GLU 21 HA 0.01 -0.07 0.15 -0.75 4.29 3.63 2gqhA9 GLU 21 HB2 0.01 0.02 -0.11 -0.04 2.09 1.97 2gqhA9 GLU 21 HB3 0.01 -0.15 0.23 -0.04 1.99 2.04 2gqhA9 GLU 21 HG2 0.01 0.06 -0.17 -0.04 2.34 2.19 2gqhA9 GLU 21 HG3 0.01 0.04 -0.05 -0.04 2.34 2.29 2gqhA9 GLY 22 H 0.01 0.07 -0.11 -0.55 8.43 7.85 2gqhA9 GLY 22 HA2 0.00 0.15 0.54 -0.51 4.01 4.18 2gqhA9 GLY 22 HA3 0.00 0.12 0.67 -0.51 4.01 4.29 2gqhA9 ALA 23 H 0.00 0.37 -0.70 -0.55 8.40 7.52 2gqhA9 ALA 23 HA 0.00 0.08 0.44 -0.75 4.34 4.11 2gqhA9 ALA 23 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 2gqhA9 THR 24 H 0.00 0.13 0.16 -0.55 8.28 8.02 2gqhA9 THR 24 HA -0.03 0.36 1.01 -0.75 4.39 4.98 2gqhA9 THR 24 HB 0.01 -0.05 0.15 -0.04 4.32 4.39 2gqhA9 THR 24 HG23 -0.18 0.02 -0.26 -0.04 1.22 0.76 2gqhA9 ALA 25 H -0.08 0.35 0.18 -0.55 8.40 8.31 2gqhA9 ALA 25 HA -0.07 0.09 0.50 -0.75 4.34 4.10 2gqhA9 ALA 25 HB3 -0.11 0.01 -0.04 -0.04 1.41 1.22 2gqhA9 THR 26 H -0.09 0.18 0.14 -0.55 8.28 7.96 2gqhA9 THR 26 HA -0.15 0.31 0.92 -0.75 4.39 4.71 2gqhA9 THR 26 HB -0.05 -0.02 0.06 -0.04 4.32 4.27 2gqhA9 THR 26 HG23 -0.06 0.02 -0.08 -0.04 1.22 1.05 2gqhA9 LEU 27 H -0.15 0.47 0.27 -0.55 8.37 8.41 2gqhA9 LEU 27 HA -0.00 0.25 0.94 -0.75 4.35 4.79 2gqhA9 LEU 27 HB2 -0.06 -0.06 0.02 -0.04 1.64 1.50 2gqhA9 LEU 27 HB3 0.22 0.02 0.02 -0.04 1.64 1.86 2gqhA9 LEU 27 HG -0.14 -0.06 -0.31 -0.04 1.64 1.09 2gqhA9 LEU 27 HD13 -0.11 -0.01 -0.16 -0.04 0.93 0.60 2gqhA9 LEU 27 HD23 0.00 0.02 -0.09 -0.04 0.89 0.79 2gqhA9 GLN 28 H 0.10 0.23 0.21 -0.55 8.47 8.47 2gqhA9 GLN 28 HA 0.15 0.31 0.87 -0.75 4.36 4.93 2gqhA9 GLN 28 HB2 0.04 0.02 -0.23 -0.04 2.15 1.95 2gqhA9 GLN 28 HB3 0.05 -0.01 0.00 -0.04 2.02 2.03 2gqhA9 GLN 28 HG2 0.06 -0.05 -0.10 -0.04 2.40 2.27 2gqhA9 GLN 28 HG3 0.07 0.11 0.07 -0.04 2.39 2.60 2gqhA9 GLN 28 HE21 0.03 0.05 -0.06 -0.04 6.97 6.95 2gqhA9 GLN 28 HE22 0.02 -0.02 -0.06 -0.04 7.69 7.59 2gqhA9 CYS 29 H 0.15 0.48 0.19 -0.55 8.50 8.77 2gqhA9 CYS 29 HA 0.08 0.18 0.47 -0.75 4.58 4.56 2gqhA9 CYS 29 HB2 0.13 -0.05 -0.14 -0.04 2.97 2.87 2gqhA9 CYS 29 HB3 0.01 0.13 -0.26 -0.04 2.97 2.82 2gqhA9 GLU 30 H 0.10 0.15 0.16 -0.55 8.60 8.46 2gqhA9 GLU 30 HA 0.07 0.38 1.10 -0.75 4.29 5.08 2gqhA9 GLU 30 HB2 0.05 -0.00 -0.02 -0.04 2.09 2.08 2gqhA9 GLU 30 HB3 0.05 -0.05 0.01 -0.04 1.99 1.95 2gqhA9 GLU 30 HG2 0.02 0.12 -0.02 -0.04 2.34 2.41 2gqhA9 GLU 30 HG3 0.03 -0.03 -0.22 -0.04 2.34 2.08 2gqhA9 LEU 31 H 0.00 0.46 0.25 -0.55 8.37 8.54 2gqhA9 LEU 31 HA -0.08 0.09 1.04 -0.75 4.35 4.64 2gqhA9 LEU 31 HB2 -0.09 0.08 -0.01 -0.04 1.64 1.58 2gqhA9 LEU 31 HB3 -0.19 -0.06 0.06 -0.04 1.64 1.41 2gqhA9 LEU 31 HG -0.10 -0.04 -0.53 -0.04 1.64 0.93 2gqhA9 LEU 31 HD13 -0.16 0.02 -0.13 -0.04 0.93 0.62 2gqhA9 LEU 31 HD23 -0.89 -0.02 -0.24 -0.04 0.89 -0.31 2gqhA9 SER 32 H -0.08 0.40 0.34 -0.55 8.46 8.58 2gqhA9 SER 32 HA -0.02 0.05 0.40 -0.75 4.49 4.17 2gqhA9 SER 32 HB2 -0.03 0.05 0.15 -0.04 3.95 4.09 2gqhA9 SER 32 HB3 -0.04 0.01 0.23 -0.04 3.93 4.10 2gqhA9 LYS 33 H -0.06 0.02 -0.56 -0.55 8.42 7.26 2gqhA9 LYS 33 HA -0.02 0.05 0.44 -0.75 4.32 4.03 2gqhA9 LYS 33 HB2 -0.02 -0.00 0.07 -0.04 1.87 1.87 2gqhA9 LYS 33 HB3 -0.03 0.16 -0.13 -0.04 1.79 1.75 2gqhA9 LYS 33 HG2 -0.05 -0.18 -0.11 -0.04 1.46 1.07 2gqhA9 LYS 33 HG3 -0.05 0.14 -0.30 -0.04 1.46 1.22 2gqhA9 LYS 33 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.59 2gqhA9 LYS 33 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.54 2gqhA9 LYS 33 HE2 -0.04 0.29 0.07 -0.04 2.99 3.27 2gqhA9 LYS 33 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 2gqhA9 ALA 34 H -0.02 0.09 0.04 -0.55 8.40 7.97 2gqhA9 ALA 34 HA -0.02 0.09 0.34 -0.75 4.34 4.00 2gqhA9 ALA 34 HB3 -0.01 0.01 0.02 -0.04 1.41 1.40 2gqhA9 ALA 35 H -0.03 0.20 0.21 -0.55 8.40 8.23 2gqhA9 ALA 35 HA -0.04 0.11 0.52 -0.75 4.34 4.18 2gqhA9 ALA 35 HB3 -0.09 0.04 -0.16 -0.04 1.41 1.16 2gqhA9 PRO 36 HA 0.00 0.01 0.46 -0.51 4.44 4.40 2gqhA9 PRO 36 HB2 -0.00 0.08 -0.01 -0.04 2.28 2.31 2gqhA9 PRO 36 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2gqhA9 PRO 36 HG2 -0.03 0.02 0.08 -0.04 2.03 2.06 2gqhA9 PRO 36 HG3 -0.01 0.05 0.05 -0.04 2.03 2.07 2gqhA9 PRO 36 HD2 -0.04 0.09 0.15 -0.04 3.68 3.83 2gqhA9 PRO 36 HD3 -0.02 0.14 0.11 -0.04 3.65 3.84 2gqhA9 VAL 37 H 0.02 0.08 0.18 -0.55 8.24 7.98 2gqhA9 VAL 37 HA -0.07 0.29 0.90 -0.75 4.13 4.50 2gqhA9 VAL 37 HB -0.16 -0.11 -0.10 -0.04 2.12 1.71 2gqhA9 VAL 37 HG13 -0.08 0.01 -0.27 -0.04 0.97 0.58 2gqhA9 VAL 37 HG23 0.10 -0.03 -0.18 -0.04 0.95 0.81 2gqhA9 GLU 38 H -0.15 0.22 0.06 -0.55 8.60 8.18 2gqhA9 GLU 38 HA 0.11 0.04 0.60 -0.75 4.29 4.28 2gqhA9 GLU 38 HB2 0.01 0.10 -0.31 -0.04 2.09 1.84 2gqhA9 GLU 38 HB3 -0.01 -0.07 0.05 -0.04 1.99 1.91 2gqhA9 GLU 38 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.25 2gqhA9 GLU 38 HG3 0.07 0.05 0.02 -0.04 2.34 2.44 2gqhA9 TRP 39 H 0.39 0.13 0.11 -0.55 7.97 8.05 2gqhA9 TRP 39 HA 0.02 0.35 0.97 -0.75 4.62 5.20 2gqhA9 TRP 39 HB2 -0.06 -0.05 -0.00 -0.04 3.23 3.07 2gqhA9 TRP 39 HB3 0.02 0.03 0.03 -0.04 3.23 3.26 2gqhA9 TRP 39 HD1 0.00 0.00 -0.10 -0.04 7.22 7.08 2gqhA9 TRP 39 HE1 0.03 0.02 -0.24 -0.04 10.20 9.97 2gqhA9 TRP 39 HE3 0.05 0.03 -0.14 -0.04 7.59 7.50 2gqhA9 TRP 39 HZ2 0.03 -0.00 -0.43 -0.04 7.44 7.00 2gqhA9 TRP 39 HZ3 -0.04 0.00 -0.22 -0.04 7.13 6.84 2gqhA9 TRP 39 HH2 -0.01 0.01 -0.36 -0.04 7.19 6.79 2gqhA9 ARG 40 H 0.19 0.51 0.28 -0.55 8.46 8.88 2gqhA9 ARG 40 HA 0.03 0.25 0.90 -0.75 4.34 4.77 2gqhA9 ARG 40 HB2 0.01 -0.06 -0.02 -0.04 1.90 1.79 2gqhA9 ARG 40 HB3 -0.00 -0.13 -0.09 -0.04 1.80 1.53 2gqhA9 ARG 40 HG2 0.02 0.12 -0.01 -0.04 1.67 1.75 2gqhA9 ARG 40 HG3 0.02 -0.04 -0.48 -0.04 1.67 1.14 2gqhA9 ARG 40 HD2 -0.00 -0.02 -0.19 -0.04 3.22 2.97 2gqhA9 ARG 40 HD3 -0.00 -0.06 -0.33 -0.04 3.22 2.79 2gqhA9 LYS 41 H -0.05 0.33 0.07 -0.55 8.42 8.21 2gqhA9 LYS 41 HA -0.30 0.11 0.88 -0.75 4.32 4.25 2gqhA9 LYS 41 HB2 -0.23 -0.05 -0.05 -0.04 1.87 1.49 2gqhA9 LYS 41 HB3 -0.11 0.03 0.07 -0.04 1.79 1.73 2gqhA9 LYS 41 HG2 -0.32 0.07 -0.29 -0.04 1.46 0.88 2gqhA9 LYS 41 HG3 -1.09 -0.01 -0.09 -0.04 1.46 0.23 2gqhA9 LYS 41 HD2 -0.05 0.08 -0.08 -0.04 1.69 1.60 2gqhA9 LYS 41 HD3 0.07 -0.07 -0.08 -0.04 1.68 1.56 2gqhA9 LYS 41 HE2 -0.01 -0.05 -0.10 -0.04 2.99 2.79 2gqhA9 LYS 41 HE3 -0.06 0.07 -0.18 -0.04 2.99 2.78 2gqhA9 GLY 42 H -0.16 0.26 0.09 -0.55 8.43 8.08 2gqhA9 GLY 42 HA2 -0.07 0.04 0.32 -0.51 4.01 3.79 2gqhA9 GLY 42 HA3 -0.07 0.13 0.39 -0.51 4.01 3.95 2gqhA9 LEU 43 H -0.04 0.10 -0.18 -0.55 8.37 7.70 2gqhA9 LEU 43 HA -0.02 -0.00 0.17 -0.75 4.35 3.75 2gqhA9 LEU 43 HB2 -0.02 0.22 -0.20 -0.04 1.64 1.60 2gqhA9 LEU 43 HB3 -0.01 -0.01 0.19 -0.04 1.64 1.77 2gqhA9 LEU 43 HG -0.01 -0.00 -0.01 -0.04 1.64 1.57 2gqhA9 LEU 43 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.72 2gqhA9 LEU 43 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 2gqhA9 GLU 44 H -0.03 -0.02 -0.55 -0.55 8.60 7.45 2gqhA9 GLU 44 HA -0.01 0.17 0.81 -0.75 4.29 4.51 2gqhA9 GLU 44 HB2 -0.02 0.14 -0.20 -0.04 2.09 1.97 2gqhA9 GLU 44 HB3 -0.03 0.11 -0.06 -0.04 1.99 1.97 2gqhA9 GLU 44 HG2 -0.01 0.04 -0.29 -0.04 2.34 2.05 2gqhA9 GLU 44 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 2gqhA9 ALA 45 H -0.00 0.18 0.09 -0.55 8.40 8.12 2gqhA9 ALA 45 HA 0.01 0.10 0.68 -0.75 4.34 4.38 2gqhA9 ALA 45 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 2gqhA9 LEU 46 H -0.00 0.35 0.29 -0.55 8.37 8.47 2gqhA9 LEU 46 HA -0.09 0.10 0.48 -0.75 4.35 4.08 2gqhA9 LEU 46 HB2 -0.07 0.04 -0.02 -0.04 1.64 1.55 2gqhA9 LEU 46 HB3 -0.46 -0.07 0.00 -0.04 1.64 1.08 2gqhA9 LEU 46 HG -0.07 0.02 -0.08 -0.04 1.64 1.47 2gqhA9 LEU 46 HD13 -0.09 -0.03 -0.26 -0.04 0.93 0.51 2gqhA9 LEU 46 HD23 -0.37 0.02 -0.09 -0.04 0.89 0.41 2gqhA9 ARG 47 H -0.08 0.17 0.11 -0.55 8.46 8.10 2gqhA9 ARG 47 HA 0.02 0.12 0.76 -0.75 4.34 4.49 2gqhA9 ARG 47 HB2 0.05 -0.06 0.04 -0.04 1.90 1.89 2gqhA9 ARG 47 HB3 0.04 0.08 0.02 -0.04 1.80 1.89 2gqhA9 ARG 47 HG2 0.02 0.02 -0.02 -0.04 1.67 1.65 2gqhA9 ARG 47 HG3 0.02 0.09 -0.72 -0.04 1.67 1.01 2gqhA9 ARG 47 HD2 0.03 0.00 -0.06 -0.04 3.22 3.15 2gqhA9 ARG 47 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.16 2gqhA9 ASP 48 H 0.04 0.16 0.12 -0.55 8.40 8.17 2gqhA9 ASP 48 HA 0.07 0.02 0.46 -0.75 4.63 4.43 2gqhA9 ASP 48 HB2 0.03 -0.03 0.10 -0.04 2.71 2.77 2gqhA9 ASP 48 HB3 0.04 0.04 0.12 -0.04 2.70 2.86 2gqhA9 GLY 49 H 0.07 0.36 0.13 -0.55 8.43 8.44 2gqhA9 GLY 49 HA2 0.04 0.06 0.38 -0.51 4.01 3.98 2gqhA9 GLY 49 HA3 0.05 0.02 0.54 -0.51 4.01 4.11 2gqhA9 ASP 50 H 0.05 0.03 0.17 -0.55 8.40 8.10 2gqhA9 ASP 50 HA 0.04 0.26 0.95 -0.75 4.63 5.13 2gqhA9 ASP 50 HB2 0.01 -0.06 0.14 -0.04 2.71 2.76 2gqhA9 ASP 50 HB3 -0.00 0.05 -0.00 -0.04 2.70 2.70 2gqhA9 LYS 51 H 0.02 -0.03 0.18 -0.55 8.42 8.04 2gqhA9 LYS 51 HA -0.10 0.13 0.47 -0.75 4.32 4.06 2gqhA9 LYS 51 HB2 -0.02 -0.03 0.18 -0.04 1.87 1.95 2gqhA9 LYS 51 HB3 -0.12 -0.01 0.09 -0.04 1.79 1.71 2gqhA9 LYS 51 HG2 -0.14 0.03 0.09 -0.04 1.46 1.39 2gqhA9 LYS 51 HG3 -0.15 -0.02 0.02 -0.04 1.46 1.28 2gqhA9 LYS 51 HD2 -1.50 -0.09 -0.23 -0.04 1.69 -0.16 2gqhA9 LYS 51 HD3 -0.38 0.14 0.20 -0.04 1.68 1.60 2gqhA9 LYS 51 HE2 -0.19 -0.06 -0.02 -0.04 2.99 2.68 2gqhA9 LYS 51 HE3 -0.41 -0.08 -0.05 -0.04 2.99 2.41 2gqhA9 TYR 52 H 0.12 0.01 -0.08 -0.55 8.29 7.79 2gqhA9 TYR 52 HA -0.12 0.35 1.01 -0.75 4.56 5.05 2gqhA9 TYR 52 HB2 -0.06 -0.01 -0.07 -0.04 3.06 2.87 2gqhA9 TYR 52 HB3 -0.17 -0.04 -0.10 -0.04 2.98 2.63 2gqhA9 TYR 52 HD2 -0.06 0.03 -0.09 -0.04 7.15 6.99 2gqhA9 TYR 52 HE2 0.07 0.02 -0.08 -0.04 6.85 6.81 2gqhA9 SER 53 H -0.10 0.52 0.19 -0.55 8.46 8.52 2gqhA9 SER 53 HA -0.01 0.19 0.93 -0.75 4.49 4.85 2gqhA9 SER 53 HB2 -0.12 0.10 -0.05 -0.04 3.95 3.84 2gqhA9 SER 53 HB3 -0.13 -0.11 0.23 -0.04 3.93 3.88 2gqhA9 LEU 54 H -0.02 0.17 -0.01 -0.55 8.37 7.96 2gqhA9 LEU 54 HA -0.13 0.16 0.66 -0.75 4.35 4.29 2gqhA9 LEU 54 HB2 0.01 -0.01 0.18 -0.04 1.64 1.78 2gqhA9 LEU 54 HB3 0.06 0.03 0.02 -0.04 1.64 1.71 2gqhA9 LEU 54 HG 0.05 0.02 -0.05 -0.04 1.64 1.61 2gqhA9 LEU 54 HD13 -0.22 0.01 -0.14 -0.04 0.93 0.54 2gqhA9 LEU 54 HD23 -0.10 -0.03 -0.23 -0.04 0.89 0.49 2gqhA9 ARG 55 H -0.05 0.74 0.38 -0.55 8.46 8.98 2gqhA9 ARG 55 HA 0.02 0.12 0.83 -0.75 4.34 4.56 2gqhA9 ARG 55 HB2 -0.01 -0.00 -0.04 -0.04 1.90 1.80 2gqhA9 ARG 55 HB3 -0.01 -0.01 0.16 -0.04 1.80 1.90 2gqhA9 ARG 55 HG2 0.02 -0.03 -0.19 -0.04 1.67 1.43 2gqhA9 ARG 55 HG3 0.01 0.03 -0.08 -0.04 1.67 1.59 2gqhA9 ARG 55 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.12 2gqhA9 ARG 55 HD3 -0.00 0.00 -0.06 -0.04 3.22 3.12 2gqhA9 GLN 56 H 0.04 0.26 0.12 -0.55 8.47 8.35 2gqhA9 GLN 56 HA 0.08 0.17 0.96 -0.75 4.36 4.82 2gqhA9 GLN 56 HB2 0.06 0.03 0.09 -0.04 2.15 2.28 2gqhA9 GLN 56 HB3 0.06 0.02 -0.11 -0.04 2.02 1.94 2gqhA9 GLN 56 HG2 0.14 -0.03 -0.10 -0.04 2.40 2.37 2gqhA9 GLN 56 HG3 0.14 -0.03 -0.22 -0.04 2.39 2.25 2gqhA9 GLN 56 HE21 0.06 0.03 -0.16 -0.04 6.97 6.85 2gqhA9 GLN 56 HE22 0.04 0.08 -0.06 -0.04 7.69 7.71 2gqhA9 ASP 57 H 0.05 0.74 0.10 -0.55 8.40 8.75 2gqhA9 ASP 57 HA 0.03 0.18 0.92 -0.75 4.63 5.00 2gqhA9 ASP 57 HB2 0.02 -0.04 0.14 -0.04 2.71 2.78 2gqhA9 ASP 57 HB3 0.02 0.03 -0.04 -0.04 2.70 2.68 2gqhA9 GLY 58 H 0.02 0.24 -0.10 -0.55 8.43 8.04 2gqhA9 GLY 58 HA2 0.01 0.06 0.34 -0.51 4.01 3.92 2gqhA9 GLY 58 HA3 0.01 0.08 0.62 -0.51 4.01 4.21 2gqhA9 ALA 59 H 0.01 0.25 0.26 -0.55 8.40 8.38 2gqhA9 ALA 59 HA -0.00 0.16 0.71 -0.75 4.34 4.46 2gqhA9 ALA 59 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 2gqhA9 VAL 60 H 0.03 0.27 -0.11 -0.55 8.24 7.89 2gqhA9 VAL 60 HA 0.06 0.16 0.88 -0.75 4.13 4.48 2gqhA9 VAL 60 HB 0.04 0.05 0.17 -0.04 2.12 2.34 2gqhA9 VAL 60 HG13 0.06 0.03 -0.16 -0.04 0.97 0.86 2gqhA9 VAL 60 HG23 0.03 -0.02 -0.02 -0.04 0.95 0.90 2gqhA9 CYS 61 H 0.12 0.71 0.31 -0.55 8.50 9.09 2gqhA9 CYS 61 HA 0.15 0.09 0.82 -0.75 4.58 4.88 2gqhA9 CYS 61 HB2 0.29 -0.01 -0.06 -0.04 2.97 3.15 2gqhA9 CYS 61 HB3 0.35 -0.04 -0.10 -0.04 2.97 3.14 2gqhA9 GLU 62 H 0.16 0.33 0.11 -0.55 8.60 8.65 2gqhA9 GLU 62 HA 0.12 0.20 0.80 -0.75 4.29 4.66 2gqhA9 GLU 62 HB2 0.05 -0.01 -0.14 -0.04 2.09 1.95 2gqhA9 GLU 62 HB3 0.02 0.07 0.15 -0.04 1.99 2.18 2gqhA9 GLU 62 HG2 -0.05 -0.09 -0.18 -0.04 2.34 1.97 2gqhA9 GLU 62 HG3 -0.02 0.31 0.14 -0.04 2.34 2.72 2gqhA9 LEU 63 H -0.21 0.32 0.12 -0.55 8.37 8.04 2gqhA9 LEU 63 HA -0.40 0.26 0.97 -0.75 4.35 4.42 2gqhA9 LEU 63 HB2 -1.94 0.00 -0.18 -0.04 1.64 -0.52 2gqhA9 LEU 63 HB3 -1.59 -0.04 -0.02 -0.04 1.64 -0.04 2gqhA9 LEU 63 HG -0.47 0.01 -0.54 -0.04 1.64 0.60 2gqhA9 LEU 63 HD13 -0.41 0.01 -0.25 -0.04 0.93 0.24 2gqhA9 LEU 63 HD23 -0.84 -0.01 -0.18 -0.04 0.89 -0.18 2gqhA9 GLN 64 H -0.23 0.44 0.19 -0.55 8.47 8.33 2gqhA9 GLN 64 HA -0.21 0.38 1.11 -0.75 4.36 4.89 2gqhA9 GLN 64 HB2 -0.17 -0.00 0.04 -0.04 2.15 1.98 2gqhA9 GLN 64 HB3 -0.32 -0.06 0.11 -0.04 2.02 1.71 2gqhA9 GLN 64 HG2 -0.25 0.15 -0.12 -0.04 2.40 2.14 2gqhA9 GLN 64 HG3 -0.14 -0.02 -0.06 -0.04 2.39 2.13 2gqhA9 GLN 64 HE21 -0.05 0.02 -0.08 -0.04 6.97 6.83 2gqhA9 GLN 64 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 2gqhA9 ILE 65 H -0.19 0.66 0.16 -0.55 8.25 8.33 2gqhA9 ILE 65 HA -0.23 0.15 0.86 -0.75 4.18 4.21 2gqhA9 ILE 65 HB -0.09 -0.15 0.10 -0.04 1.89 1.70 2gqhA9 ILE 65 HG12 0.34 0.02 -0.16 -0.04 1.49 1.65 2gqhA9 ILE 65 HG13 -0.08 -0.07 -0.33 -0.04 1.21 0.69 2gqhA9 ILE 65 HG23 -0.08 0.04 -0.20 -0.04 0.93 0.65 2gqhA9 ILE 65 HD13 -0.16 -0.01 -0.15 -0.04 0.88 0.52 2gqhA9 HIS 66 H -0.25 0.59 0.31 -0.55 8.41 8.52 2gqhA9 HIS 66 HA -0.08 -0.02 0.67 -0.75 4.63 4.45 2gqhA9 HIS 66 HB2 -0.13 0.22 0.26 -0.04 3.26 3.57 2gqhA9 HIS 66 HB3 -0.08 -0.05 0.01 -0.04 3.20 3.04 2gqhA9 HIS 66 HD2 -0.06 0.26 -0.06 -0.04 6.97 7.06 2gqhA9 HIS 66 HE1 -0.04 -0.03 -0.06 -0.04 7.75 7.58 2gqhA9 GLY 67 H 0.05 0.12 0.06 -0.55 8.43 8.12 2gqhA9 GLY 67 HA2 -0.00 0.12 0.43 -0.51 4.01 4.06 2gqhA9 GLY 67 HA3 -0.01 0.06 0.56 -0.51 4.01 4.11 2gqhA9 LEU 68 H -0.00 0.25 -0.10 -0.55 8.37 7.97 2gqhA9 LEU 68 HA 0.01 0.16 0.63 -0.75 4.35 4.39 2gqhA9 LEU 68 HB2 0.00 0.05 0.05 -0.04 1.64 1.69 2gqhA9 LEU 68 HB3 0.01 -0.11 -0.08 -0.04 1.64 1.41 2gqhA9 LEU 68 HG -0.02 0.12 -0.10 -0.04 1.64 1.60 2gqhA9 LEU 68 HD13 -0.01 -0.04 -0.36 -0.04 0.93 0.47 2gqhA9 LEU 68 HD23 0.02 -0.04 -0.12 -0.04 0.89 0.70 2gqhA9 ALA 69 H 0.03 0.28 0.17 -0.55 8.40 8.34 2gqhA9 ALA 69 HA 0.01 0.08 0.48 -0.75 4.34 4.15 2gqhA9 ALA 69 HB3 0.01 0.03 -0.09 -0.04 1.41 1.32 2gqhA9 MET 70 H 0.02 0.22 0.15 -0.55 8.47 8.31 2gqhA9 MET 70 HA 0.02 0.10 0.40 -0.75 4.52 4.28 2gqhA9 MET 70 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 2gqhA9 MET 70 HB3 0.01 0.09 0.06 -0.04 2.03 2.15 2gqhA9 MET 70 HG2 0.01 -0.07 0.13 -0.04 2.63 2.66 2gqhA9 MET 70 HG3 0.01 0.05 0.08 -0.04 2.56 2.66 2gqhA9 MET 70 HE3 0.02 -0.01 0.03 -0.04 2.10 2.09 2gqhA9 ALA 71 H 0.02 -0.01 -0.43 -0.55 8.40 7.43 2gqhA9 ALA 71 HA 0.01 0.12 0.38 -0.75 4.34 4.11 2gqhA9 ALA 71 HB3 0.02 0.00 -0.00 -0.04 1.41 1.39 2gqhA9 ASP 72 H 0.04 0.21 -0.21 -0.55 8.40 7.89 2gqhA9 ASP 72 HA 0.08 0.05 0.32 -0.75 4.63 4.33 2gqhA9 ASP 72 HB2 0.07 -0.03 0.15 -0.04 2.71 2.86 2gqhA9 ASP 72 HB3 0.18 -0.04 -0.05 -0.04 2.70 2.74 2gqhA9 ASN 73 H 0.05 0.18 -0.41 -0.55 8.53 7.81 2gqhA9 ASN 73 HA 0.10 -0.04 0.37 -0.75 4.76 4.44 2gqhA9 ASN 73 HB2 0.03 0.14 0.19 -0.04 2.88 3.20 2gqhA9 ASN 73 HB3 0.04 -0.05 0.11 -0.04 2.79 2.85 2gqhA9 ASN 73 HD21 0.03 0.01 0.11 -0.04 7.03 7.13 2gqhA9 ASN 73 HD22 0.02 0.01 0.10 -0.04 7.74 7.83 2gqhA9 GLY 74 H 0.13 0.20 0.39 -0.55 8.43 8.61 2gqhA9 GLY 74 HA2 0.02 0.04 0.39 -0.51 4.01 3.95 2gqhA9 GLY 74 HA3 -0.03 0.11 0.43 -0.51 4.01 4.01 2gqhA9 VAL 75 H -0.02 0.17 0.18 -0.55 8.24 8.02 2gqhA9 VAL 75 HA 0.12 0.24 1.22 -0.75 4.13 4.96 2gqhA9 VAL 75 HB 0.01 -0.06 0.26 -0.04 2.12 2.28 2gqhA9 VAL 75 HG13 0.03 0.05 -0.03 -0.04 0.97 0.97 2gqhA9 VAL 75 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.88 2gqhA9 TYR 76 H 0.41 0.21 0.21 -0.55 8.29 8.57 2gqhA9 TYR 76 HA 0.06 0.08 0.57 -0.75 4.56 4.52 2gqhA9 TYR 76 HB2 0.11 -0.02 -0.01 -0.04 3.06 3.10 2gqhA9 TYR 76 HB3 0.20 -0.02 0.04 -0.04 2.98 3.15 2gqhA9 TYR 76 HD2 0.09 0.00 -0.07 -0.04 7.15 7.13 2gqhA9 TYR 76 HE2 0.08 0.04 -0.08 -0.04 6.85 6.85 2gqhA9 SER 77 H 0.22 0.21 0.32 -0.55 8.46 8.65 2gqhA9 SER 77 HA -0.03 0.22 0.92 -0.75 4.49 4.84 2gqhA9 SER 77 HB2 -0.04 0.00 0.06 -0.04 3.95 3.92 2gqhA9 SER 77 HB3 -0.01 0.08 -0.08 -0.04 3.93 3.88 2gqhA9 CYS 78 H -0.22 0.76 0.27 -0.55 8.50 8.76 2gqhA9 CYS 78 HA -0.38 0.29 0.86 -0.75 4.58 4.60 2gqhA9 CYS 78 HB2 -0.94 -0.03 -0.32 -0.04 2.97 1.65 2gqhA9 CYS 78 HB3 -0.70 -0.06 0.02 -0.04 2.97 2.19 2gqhA9 VAL 79 H -0.11 0.72 0.26 -0.55 8.24 8.56 2gqhA9 VAL 79 HA 0.12 0.17 0.89 -0.75 4.13 4.55 2gqhA9 VAL 79 HB -0.02 0.02 0.10 -0.04 2.12 2.17 2gqhA9 VAL 79 HG13 0.01 0.00 -0.23 -0.04 0.97 0.70 2gqhA9 VAL 79 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.81 2gqhA9 CYS 80 H 0.11 0.55 0.10 -0.55 8.50 8.72 2gqhA9 CYS 80 HA -0.12 0.28 0.85 -0.75 4.58 4.83 2gqhA9 CYS 80 HB2 -0.41 0.01 -0.00 -0.04 2.97 2.53 2gqhA9 CYS 80 HB3 -0.73 -0.03 -0.13 -0.04 2.97 2.04 2gqhA9 GLY 81 H -0.04 0.18 -0.50 -0.55 8.43 7.52 2gqhA9 GLY 81 HA2 -0.03 0.06 0.33 -0.51 4.01 3.85 2gqhA9 GLY 81 HA3 -0.06 0.13 0.82 -0.51 4.01 4.39 2gqhA9 GLN 82 H -0.06 0.28 -0.17 -0.55 8.47 7.97 2gqhA9 GLN 82 HA -0.01 0.23 0.92 -0.75 4.36 4.75 2gqhA9 GLN 82 HB2 -0.03 -0.04 0.17 -0.04 2.15 2.20 2gqhA9 GLN 82 HB3 -0.01 0.00 0.00 -0.04 2.02 1.97 2gqhA9 GLN 82 HG2 -0.03 -0.04 -0.22 -0.04 2.40 2.07 2gqhA9 GLN 82 HG3 -0.03 0.02 -0.05 -0.04 2.39 2.30 2gqhA9 GLN 82 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.87 2gqhA9 GLN 82 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.60 2gqhA9 GLU 83 H -0.03 0.18 0.17 -0.55 8.60 8.37 2gqhA9 GLU 83 HA 0.05 0.09 0.49 -0.75 4.29 4.18 2gqhA9 GLU 83 HB2 0.06 -0.11 0.24 -0.04 2.09 2.24 2gqhA9 GLU 83 HB3 0.16 0.08 0.09 -0.04 1.99 2.28 2gqhA9 GLU 83 HG2 -0.02 0.04 0.18 -0.04 2.34 2.50 2gqhA9 GLU 83 HG3 0.00 -0.14 0.16 -0.04 2.34 2.32 2gqhA9 ARG 84 H 0.06 0.20 0.22 -0.55 8.46 8.39 2gqhA9 ARG 84 HA 0.12 0.18 1.04 -0.75 4.34 4.92 2gqhA9 ARG 84 HB2 0.02 0.03 -0.07 -0.04 1.90 1.84 2gqhA9 ARG 84 HB3 0.01 0.01 0.14 -0.04 1.80 1.91 2gqhA9 ARG 84 HG2 -0.04 -0.02 -0.34 -0.04 1.67 1.23 2gqhA9 ARG 84 HG3 -0.05 -0.01 -0.21 -0.04 1.67 1.36 2gqhA9 ARG 84 HD2 -0.02 -0.01 -0.11 -0.04 3.22 3.03 2gqhA9 ARG 84 HD3 -0.01 0.01 -0.09 -0.04 3.22 3.09 2gqhA9 THR 85 H -0.34 0.55 0.27 -0.55 8.28 8.22 2gqhA9 THR 85 HA -0.20 0.20 0.96 -0.75 4.39 4.59 2gqhA9 THR 85 HB -0.72 -0.01 0.07 -0.04 4.32 3.62 2gqhA9 THR 85 HG23 -1.46 0.01 0.04 -0.04 1.22 -0.23 2gqhA9 SER 86 H -0.13 0.23 0.25 -0.55 8.46 8.27 2gqhA9 SER 86 HA -0.06 0.19 1.00 -0.75 4.49 4.87 2gqhA9 SER 86 HB2 -0.04 -0.05 -0.12 -0.04 3.95 3.70 2gqhA9 SER 86 HB3 -0.03 -0.03 -0.01 -0.04 3.93 3.82 2gqhA9 ALA 87 H 0.06 0.70 0.20 -0.55 8.40 8.81 2gqhA9 ALA 87 HA 0.01 0.15 0.61 -0.75 4.34 4.35 2gqhA9 ALA 87 HB3 0.03 -0.00 -0.27 -0.04 1.41 1.13 2gqhA9 THR 88 H 0.04 0.17 0.15 -0.55 8.28 8.09 2gqhA9 THR 88 HA 0.11 0.25 1.16 -0.75 4.39 5.16 2gqhA9 THR 88 HB 0.03 -0.03 0.13 -0.04 4.32 4.40 2gqhA9 THR 88 HG23 0.04 0.02 -0.12 -0.04 1.22 1.12 2gqhA9 LEU 89 H 0.16 0.55 0.36 -0.55 8.37 8.89 2gqhA9 LEU 89 HA 0.02 0.22 0.95 -0.75 4.35 4.78 2gqhA9 LEU 89 HB2 -0.09 -0.03 -0.05 -0.04 1.64 1.43 2gqhA9 LEU 89 HB3 0.22 0.05 0.13 -0.04 1.64 2.00 2gqhA9 LEU 89 HG 0.04 -0.01 -0.52 -0.04 1.64 1.11 2gqhA9 LEU 89 HD13 -0.07 -0.00 -0.19 -0.04 0.93 0.63 2gqhA9 LEU 89 HD23 0.06 -0.00 -0.20 -0.04 0.89 0.70 2gqhA9 THR 90 H 0.01 0.47 0.26 -0.55 8.28 8.47 2gqhA9 THR 90 HA 0.03 0.15 0.92 -0.75 4.39 4.74 2gqhA9 THR 90 HB 0.01 0.03 0.29 -0.04 4.32 4.61 2gqhA9 THR 90 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 2gqhA9 VAL 91 H 0.03 0.22 0.06 -0.55 8.24 8.00 2gqhA9 VAL 91 HA 0.01 0.41 0.84 -0.75 4.13 4.64 2gqhA9 VAL 91 HB 0.03 0.01 0.01 -0.04 2.12 2.13 2gqhA9 VAL 91 HG13 0.02 -0.02 -0.47 -0.04 0.97 0.45 2gqhA9 VAL 91 HG23 0.04 -0.00 -0.37 -0.04 0.95 0.58 2gqhA9 ARG 92 H 0.01 0.62 0.20 -0.55 8.46 8.73 2gqhA9 ARG 92 HA 0.01 0.06 0.54 -0.75 4.34 4.19 2gqhA9 ARG 92 HB2 0.01 -0.01 0.09 -0.04 1.90 1.94 2gqhA9 ARG 92 HB3 0.01 0.09 -0.08 -0.04 1.80 1.78 2gqhA9 ARG 92 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 2gqhA9 ARG 92 HG3 0.01 0.01 -0.07 -0.04 1.67 1.58 2gqhA9 ARG 92 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.11 2gqhA9 ARG 92 HD3 0.01 0.03 -0.05 -0.04 3.22 3.17 2gqhA9 ALA 93 H 0.01 0.15 0.21 -0.55 8.40 8.22 2gqhA9 ALA 93 HA 0.01 -0.08 0.51 -0.75 4.34 4.03 2gqhA9 ALA 93 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 2gqhA9 LEU 94 H 0.01 0.02 0.26 -0.55 8.37 8.10 2gqhA9 LEU 94 HA 0.01 0.03 0.38 -0.75 4.35 4.01 2gqhA9 LEU 94 HB2 0.01 -0.06 0.13 -0.04 1.64 1.68 2gqhA9 LEU 94 HB3 0.01 0.11 0.11 -0.04 1.64 1.82 2gqhA9 LEU 94 HG 0.00 -0.07 0.18 -0.04 1.64 1.71 2gqhA9 LEU 94 HD13 0.00 0.07 0.07 -0.04 0.93 1.03 2gqhA9 LEU 94 HD23 0.00 -0.01 0.07 -0.04 0.89 0.90 2gqhA9 PRO 95 HA 0.01 0.10 0.45 -0.51 4.44 4.49 2gqhA9 PRO 95 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 2gqhA9 PRO 95 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2gqhA9 PRO 95 HG2 0.00 0.02 0.02 -0.04 2.03 2.04 2gqhA9 PRO 95 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2gqhA9 PRO 95 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 2gqhA9 PRO 95 HD3 0.00 0.13 0.18 -0.04 3.65 3.92 2gqhA9 ALA 96 H 0.02 0.21 0.15 -0.55 8.40 8.24 2gqhA9 ALA 96 HA 0.02 0.07 0.51 -0.75 4.34 4.18 2gqhA9 ALA 96 HB3 0.03 0.04 -0.07 -0.04 1.41 1.37 2gqhA9 ARG 97 H 0.03 0.24 0.08 -0.55 8.46 8.25 2gqhA9 ARG 97 HA 0.05 0.12 0.77 -0.75 4.34 4.53 2gqhA9 ARG 97 HB2 -0.01 0.04 -0.17 -0.04 1.90 1.71 2gqhA9 ARG 97 HB3 -0.03 -0.01 0.01 -0.04 1.80 1.73 2gqhA9 ARG 97 HG2 -0.17 0.07 -0.40 -0.04 1.67 1.12 2gqhA9 ARG 97 HG3 -0.09 0.01 0.00 -0.04 1.67 1.55 2gqhA9 ARG 97 HD2 -0.06 -0.01 -0.06 -0.04 3.22 3.05 2gqhA9 ARG 97 HD3 -0.07 -0.03 -0.11 -0.04 3.22 2.97 2gqhA9 PHE 98 H 0.22 0.16 0.09 -0.55 8.34 8.26 2gqhA9 PHE 98 HA -0.00 0.09 0.63 -0.75 4.62 4.59 2gqhA9 PHE 98 HB2 -0.00 0.03 0.04 -0.04 3.15 3.17 2gqhA9 PHE 98 HB3 -0.00 -0.01 0.10 -0.04 3.06 3.10 2gqhA9 PHE 98 HD2 -0.00 -0.01 -0.05 -0.04 7.28 7.18 2gqhA9 PHE 98 HE2 -0.00 0.00 0.01 -0.04 7.38 7.35 2gqhA9 PHE 98 HZ -0.00 0.01 0.03 -0.04 7.32 7.31 2gqhA9 ILE 99 H 0.02 0.30 0.23 -0.55 8.25 8.26 2gqhA9 ILE 99 HA -0.17 0.08 0.59 -0.75 4.18 3.92 2gqhA9 ILE 99 HB -0.21 0.09 -0.29 -0.04 1.89 1.43 2gqhA9 ILE 99 HG12 -0.06 -0.07 -0.43 -0.04 1.49 0.89 2gqhA9 ILE 99 HG13 -0.11 -0.10 0.05 -0.04 1.21 1.01 2gqhA9 ILE 99 HG23 -0.05 0.00 -0.14 -0.04 0.93 0.69 2gqhA9 ILE 99 HD13 -0.09 0.01 -0.16 -0.04 0.88 0.60 2gqhA9 GLU 100 H -0.03 0.12 0.12 -0.55 8.60 8.27 2gqhA9 GLU 100 HA 0.01 0.21 0.87 -0.75 4.29 4.63 2gqhA9 GLU 100 HB2 0.04 0.01 0.02 -0.04 2.09 2.12 2gqhA9 GLU 100 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 2gqhA9 GLU 100 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 2gqhA9 GLU 100 HG3 0.01 0.01 -0.24 -0.04 2.34 2.08 2gqhA9 ASP 101 H -0.02 0.14 0.13 -0.55 8.40 8.10 2gqhA9 ASP 101 HA -0.01 0.18 0.69 -0.75 4.63 4.73 2gqhA9 ASP 101 HB2 -0.00 0.12 -0.14 -0.04 2.71 2.64 2gqhA9 ASP 101 HB3 -0.01 -0.02 -0.04 -0.04 2.70 2.59 2gqhA9 SER 102 H -0.02 0.17 0.09 -0.55 8.46 8.16 2gqhA9 SER 102 HA -0.03 0.04 0.32 -0.75 4.49 4.07 2gqhA9 SER 102 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.03 2gqhA9 SER 102 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 2gqhA9 GLY 103 H -0.01 -0.02 -0.41 -0.55 8.43 7.44 2gqhA9 GLY 103 HA2 -0.02 0.06 0.30 -0.51 4.01 3.85 2gqhA9 GLY 103 HA3 -0.02 0.16 0.57 -0.51 4.01 4.21 2gqhA9 PRO 104 HA -0.00 0.01 0.44 -0.51 4.44 4.38 2gqhA9 PRO 104 HB2 -0.00 0.03 0.03 -0.04 2.28 2.29 2gqhA9 PRO 104 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 2gqhA9 PRO 104 HG2 -0.00 0.06 0.16 -0.04 2.03 2.21 2gqhA9 PRO 104 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 2gqhA9 PRO 104 HD2 -0.01 0.15 0.21 -0.04 3.68 3.99 2gqhA9 PRO 104 HD3 -0.01 0.10 0.15 -0.04 3.65 3.85 2gqhA9 SER 105 H -0.00 0.17 0.17 -0.55 8.46 8.25 2gqhA9 SER 105 HA -0.00 0.21 0.94 -0.75 4.49 4.88 2gqhA9 SER 105 HB2 -0.00 -0.02 0.19 -0.04 3.95 4.07 2gqhA9 SER 105 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.90 2gqhA9 SER 106 H -0.00 0.35 0.09 -0.55 8.46 8.35 2gqhA9 SER 106 HA -0.00 0.14 0.71 -0.75 4.49 4.59 2gqhA9 SER 106 HB2 -0.00 0.02 -0.24 -0.04 3.95 3.69 2gqhA9 SER 106 HB3 -0.00 0.04 -0.10 -0.04 3.93 3.83 2gqhA9 GLY 107 H -0.00 0.13 0.05 -0.55 8.43 8.06 2gqhA9 GLY 107 HA2 -0.00 0.05 0.20 -0.51 4.01 3.75 2gqhA9 GLY 107 HA3 -0.00 0.07 0.16 -0.51 4.01 3.73