============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 14 0.900 8.319 -6.188 13.317 -99.200 -91.000 PHE 17 1.000 0.530 0.717 7.540 -99.200 -91.000 TYR 21 0.840 -5.592 9.187 7.818 -99.200 -91.000 TYR 22 0.840 -2.462 5.806 4.419 -99.200 -91.000 HIS 26 0.900 -1.937 -1.967 9.967 -99.200 -91.000 HIS 30 0.900 -1.881 -5.524 14.068 -99.200 -91.000 PHE 36 1.000 -17.075 -14.227 12.013 -99.200 -91.000 TYR 45 0.840 -16.913 -8.115 3.863 -99.200 -91.000 PHE 46 1.000 -22.793 -6.688 12.605 -99.200 -91.000 HIS 54 0.900 -14.038 -9.908 -0.329 -99.200 -91.000 PHE 67 1.000 7.040 -6.864 -14.662 -99.200 -91.000 PHE 76 1.000 11.767 -5.814 -8.568 -99.200 -91.000 HIS 85 0.900 15.345 -3.363 -6.558 -99.200 -91.000 HIS 89 0.900 20.566 -2.518 -8.135 -99.200 -91.000 TYR 95 0.840 11.275 13.327 -15.157 -99.200 -91.000 PHE 104 1.000 5.846 10.709 -9.914 -99.200 -91.000 HIS 113 0.900 1.969 12.389 -8.152 -99.200 -91.000 HIS 118 0.900 -0.040 16.368 -5.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlqA16 GLY 1 HA2 -0.06 -0.02 0.18 -0.51 4.01 3.60 2dlqA16 GLY 1 HA3 0.01 -0.11 0.11 -0.51 4.01 3.51 2dlqA16 SER 2 H 0.02 0.16 0.02 -0.55 8.46 8.12 2dlqA16 SER 2 HA -0.02 0.12 0.83 -0.75 4.49 4.66 2dlqA16 SER 2 HB2 -0.03 0.08 -0.13 -0.04 3.95 3.83 2dlqA16 SER 2 HB3 -0.02 -0.02 0.03 -0.04 3.93 3.88 2dlqA16 SER 3 H -0.02 0.14 0.06 -0.55 8.46 8.09 2dlqA16 SER 3 HA -0.01 -0.00 0.34 -0.75 4.49 4.07 2dlqA16 SER 3 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.97 2dlqA16 SER 3 HB3 -0.04 0.04 0.12 -0.04 3.93 4.01 2dlqA16 GLY 4 H -0.01 0.12 0.17 -0.55 8.43 8.16 2dlqA16 GLY 4 HA2 -0.01 0.17 0.49 -0.51 4.01 4.15 2dlqA16 GLY 4 HA3 -0.02 0.01 0.41 -0.51 4.01 3.91 2dlqA16 SER 5 H -0.02 0.30 -0.88 -0.55 8.46 7.32 2dlqA16 SER 5 HA -0.01 0.09 0.57 -0.75 4.49 4.39 2dlqA16 SER 5 HB2 -0.02 -0.07 -0.04 -0.04 3.95 3.78 2dlqA16 SER 5 HB3 -0.00 0.00 -0.06 -0.04 3.93 3.83 2dlqA16 SER 6 H 0.01 0.11 0.14 -0.55 8.46 8.17 2dlqA16 SER 6 HA 0.02 0.06 0.46 -0.75 4.49 4.27 2dlqA16 SER 6 HB2 0.01 0.01 0.16 -0.04 3.95 4.09 2dlqA16 SER 6 HB3 0.02 -0.02 0.23 -0.04 3.93 4.12 2dlqA16 GLY 7 H 0.03 0.22 0.31 -0.55 8.43 8.44 2dlqA16 GLY 7 HA2 0.07 0.13 0.75 -0.51 4.01 4.45 2dlqA16 GLY 7 HA3 0.07 0.28 0.38 -0.51 4.01 4.24 2dlqA16 VAL 8 H 0.13 0.09 -0.05 -0.55 8.24 7.86 2dlqA16 VAL 8 HA 0.08 0.20 0.59 -0.75 4.13 4.24 2dlqA16 VAL 8 HB 0.10 -0.03 0.09 -0.04 2.12 2.24 2dlqA16 VAL 8 HG13 0.08 -0.00 -0.07 -0.04 0.97 0.94 2dlqA16 VAL 8 HG23 0.19 -0.05 -0.27 -0.04 0.95 0.77 2dlqA16 GLU 9 H 0.10 0.19 0.09 -0.55 8.60 8.44 2dlqA16 GLU 9 HA 0.12 0.11 0.55 -0.75 4.29 4.31 2dlqA16 GLU 9 HB2 0.06 0.13 -0.23 -0.04 2.09 2.01 2dlqA16 GLU 9 HB3 0.08 -0.03 -0.05 -0.04 1.99 1.95 2dlqA16 GLU 9 HG2 0.14 -0.04 -0.44 -0.04 2.34 1.95 2dlqA16 GLU 9 HG3 0.11 -0.02 -0.29 -0.04 2.34 2.11 2dlqA16 CYS 10 H 0.18 0.34 -0.34 -0.55 8.50 8.13 2dlqA16 CYS 10 HA 0.17 0.17 0.61 -0.75 4.58 4.77 2dlqA16 CYS 10 HB2 0.40 0.18 0.10 -0.04 2.97 3.61 2dlqA16 CYS 10 HB3 0.25 -0.24 0.20 -0.04 2.97 3.14 2dlqA16 PRO 11 HA 0.07 0.12 0.33 -0.51 4.44 4.45 2dlqA16 PRO 11 HB2 0.01 0.05 0.08 -0.04 2.28 2.38 2dlqA16 PRO 11 HB3 0.05 0.05 0.10 -0.04 2.02 2.18 2dlqA16 PRO 11 HG2 0.02 0.03 0.00 -0.04 2.03 2.03 2dlqA16 PRO 11 HG3 0.04 0.05 0.08 -0.04 2.03 2.15 2dlqA16 PRO 11 HD2 0.09 0.02 0.26 -0.04 3.68 4.00 2dlqA16 PRO 11 HD3 0.08 0.42 0.35 -0.04 3.65 4.46 2dlqA16 THR 12 H 0.00 -0.12 -0.82 -0.55 8.28 6.80 2dlqA16 THR 12 HA -0.21 0.24 0.79 -0.75 4.39 4.46 2dlqA16 THR 12 HB -0.33 -0.05 0.05 -0.04 4.32 3.95 2dlqA16 THR 12 HG23 -0.89 0.03 -0.05 -0.04 1.22 0.27 2dlqA16 CYS 13 H 0.07 -0.03 0.03 -0.55 8.50 8.02 2dlqA16 CYS 13 HA -0.08 0.29 0.85 -0.75 4.58 4.89 2dlqA16 CYS 13 HB2 0.13 0.06 0.14 -0.04 2.97 3.27 2dlqA16 CYS 13 HB3 0.29 0.06 -0.05 -0.04 2.97 3.22 2dlqA16 HIS 14 H -0.15 0.23 -0.06 -0.55 8.41 7.88 2dlqA16 HIS 14 HA 0.04 0.10 0.25 -0.75 4.63 4.27 2dlqA16 HIS 14 HB2 0.02 0.19 -0.13 -0.04 3.26 3.29 2dlqA16 HIS 14 HB3 0.01 -0.04 0.14 -0.04 3.20 3.27 2dlqA16 HIS 14 HD2 0.01 0.02 -0.16 -0.04 6.97 6.80 2dlqA16 HIS 14 HE1 0.01 -0.00 -0.07 -0.04 7.75 7.65 2dlqA16 LYS 15 H 0.13 -0.09 -0.46 -0.55 8.42 7.44 2dlqA16 LYS 15 HA -0.09 0.18 0.71 -0.75 4.32 4.36 2dlqA16 LYS 15 HB2 -0.00 0.11 -0.01 -0.04 1.87 1.93 2dlqA16 LYS 15 HB3 0.02 -0.13 0.10 -0.04 1.79 1.73 2dlqA16 LYS 15 HG2 -1.22 -0.03 -0.18 -0.04 1.46 -0.02 2dlqA16 LYS 15 HG3 -0.44 0.06 0.00 -0.04 1.46 1.04 2dlqA16 LYS 15 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2dlqA16 LYS 15 HD3 -0.25 -0.02 -0.02 -0.04 1.68 1.35 2dlqA16 LYS 15 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 2dlqA16 LYS 15 HE3 -0.14 0.01 0.01 -0.04 2.99 2.83 2dlqA16 LYS 16 H -0.15 0.24 0.19 -0.55 8.42 8.15 2dlqA16 LYS 16 HA 0.06 -0.03 0.51 -0.75 4.32 4.10 2dlqA16 LYS 16 HB2 -0.09 -0.04 0.09 -0.04 1.87 1.78 2dlqA16 LYS 16 HB3 -0.01 0.15 0.10 -0.04 1.79 1.99 2dlqA16 LYS 16 HG2 0.04 -0.16 0.08 -0.04 1.46 1.38 2dlqA16 LYS 16 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 2dlqA16 LYS 16 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.65 2dlqA16 LYS 16 HD3 0.03 0.09 -0.12 -0.04 1.68 1.63 2dlqA16 LYS 16 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.87 2dlqA16 LYS 16 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2dlqA16 PHE 17 H 0.18 0.27 0.05 -0.55 8.34 8.29 2dlqA16 PHE 17 HA -0.06 0.23 0.72 -0.75 4.62 4.76 2dlqA16 PHE 17 HB2 0.09 -0.05 -0.10 -0.04 3.15 3.05 2dlqA16 PHE 17 HB3 0.07 -0.17 0.12 -0.04 3.06 3.04 2dlqA16 PHE 17 HD2 -0.12 -0.09 -0.17 -0.04 7.28 6.85 2dlqA16 PHE 17 HE2 -0.28 0.02 -0.05 -0.04 7.38 7.03 2dlqA16 PHE 17 HZ -1.71 0.01 -0.08 -0.04 7.32 5.50 2dlqA16 LEU 18 H 0.25 0.12 0.13 -0.55 8.37 8.33 2dlqA16 LEU 18 HA 0.12 0.19 0.44 -0.75 4.35 4.34 2dlqA16 LEU 18 HB2 0.47 -0.09 0.17 -0.04 1.64 2.14 2dlqA16 LEU 18 HB3 0.22 0.06 -0.00 -0.04 1.64 1.87 2dlqA16 LEU 18 HG 0.07 0.06 0.00 -0.04 1.64 1.73 2dlqA16 LEU 18 HD13 -0.05 -0.00 0.03 -0.04 0.93 0.87 2dlqA16 LEU 18 HD23 0.15 0.00 0.00 -0.04 0.89 1.01 2dlqA16 SER 19 H 0.43 0.08 0.06 -0.55 8.46 8.48 2dlqA16 SER 19 HA 0.13 0.28 0.69 -0.75 4.49 4.83 2dlqA16 SER 19 HB2 0.09 0.21 -0.16 -0.04 3.95 4.05 2dlqA16 SER 19 HB3 0.07 -0.09 -0.02 -0.04 3.93 3.85 2dlqA16 LYS 20 H 0.08 0.29 0.14 -0.55 8.42 8.38 2dlqA16 LYS 20 HA 0.06 0.07 0.41 -0.75 4.32 4.10 2dlqA16 LYS 20 HB2 0.05 0.01 0.17 -0.04 1.87 2.05 2dlqA16 LYS 20 HB3 0.02 0.05 0.01 -0.04 1.79 1.83 2dlqA16 LYS 20 HG2 0.05 -0.02 0.09 -0.04 1.46 1.54 2dlqA16 LYS 20 HG3 0.04 0.09 0.06 -0.04 1.46 1.60 2dlqA16 LYS 20 HD2 0.04 -0.09 0.05 -0.04 1.69 1.65 2dlqA16 LYS 20 HD3 0.04 0.06 0.02 -0.04 1.68 1.76 2dlqA16 LYS 20 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2dlqA16 LYS 20 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2dlqA16 TYR 21 H 0.11 0.15 -0.13 -0.55 8.29 7.86 2dlqA16 TYR 21 HA -0.08 0.09 0.29 -0.75 4.56 4.11 2dlqA16 TYR 21 HB2 -0.12 0.05 0.07 -0.04 3.06 3.03 2dlqA16 TYR 21 HB3 -0.25 -0.06 -0.01 -0.04 2.98 2.63 2dlqA16 TYR 21 HD2 -0.40 -0.01 -0.23 -0.04 7.15 6.46 2dlqA16 TYR 21 HE2 -0.14 0.03 -0.05 -0.04 6.85 6.64 2dlqA16 TYR 22 H 0.13 0.15 -0.54 -0.55 8.29 7.48 2dlqA16 TYR 22 HA -0.01 0.12 0.46 -0.75 4.56 4.37 2dlqA16 TYR 22 HB2 0.07 0.07 0.16 -0.04 3.06 3.31 2dlqA16 TYR 22 HB3 -0.17 0.06 -0.01 -0.04 2.98 2.82 2dlqA16 TYR 22 HD2 0.14 -0.12 0.07 -0.04 7.15 7.21 2dlqA16 TYR 22 HE2 0.11 0.04 -0.00 -0.04 6.85 6.96 2dlqA16 LEU 23 H -0.06 0.29 0.02 -0.55 8.37 8.08 2dlqA16 LEU 23 HA -0.52 0.09 0.44 -0.75 4.35 3.60 2dlqA16 LEU 23 HB2 -0.01 -0.03 0.02 -0.04 1.64 1.58 2dlqA16 LEU 23 HB3 -0.02 0.01 0.22 -0.04 1.64 1.81 2dlqA16 LEU 23 HG 0.02 0.01 -0.24 -0.04 1.64 1.38 2dlqA16 LEU 23 HD13 0.13 -0.00 -0.07 -0.04 0.93 0.94 2dlqA16 LEU 23 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.84 2dlqA16 LYS 24 H -0.08 0.68 0.01 -0.55 8.42 8.47 2dlqA16 LYS 24 HA -0.06 0.03 0.38 -0.75 4.32 3.92 2dlqA16 LYS 24 HB2 -0.09 0.02 0.05 -0.04 1.87 1.81 2dlqA16 LYS 24 HB3 -0.06 -0.05 0.03 -0.04 1.79 1.67 2dlqA16 LYS 24 HG2 -0.13 -0.12 -0.22 -0.04 1.46 0.96 2dlqA16 LYS 24 HG3 -0.26 0.23 -0.12 -0.04 1.46 1.26 2dlqA16 LYS 24 HD2 -0.23 -0.01 -0.03 -0.04 1.69 1.38 2dlqA16 LYS 24 HD3 -0.14 0.02 -0.08 -0.04 1.68 1.43 2dlqA16 LYS 24 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.90 2dlqA16 LYS 24 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.82 2dlqA16 VAL 25 H -0.18 0.19 -0.76 -0.55 8.24 6.94 2dlqA16 VAL 25 HA -0.15 0.11 0.71 -0.75 4.13 4.04 2dlqA16 VAL 25 HB -0.17 0.07 0.16 -0.04 2.12 2.14 2dlqA16 VAL 25 HG13 -0.07 -0.02 -0.01 -0.04 0.97 0.83 2dlqA16 VAL 25 HG23 -0.65 -0.06 -0.01 -0.04 0.95 0.19 2dlqA16 HIS 26 H -0.11 0.29 -0.10 -0.55 8.41 7.95 2dlqA16 HIS 26 HA -0.11 0.12 0.75 -0.75 4.63 4.64 2dlqA16 HIS 26 HB2 -0.20 -0.03 0.08 -0.04 3.26 3.08 2dlqA16 HIS 26 HB3 -0.64 0.11 0.20 -0.04 3.20 2.83 2dlqA16 HIS 26 HD2 0.02 -0.03 -0.20 -0.04 6.97 6.72 2dlqA16 HIS 26 HE1 0.06 0.04 -0.02 -0.04 7.75 7.79 2dlqA16 ASN 27 H -0.06 0.51 -0.05 -0.55 8.53 8.39 2dlqA16 ASN 27 HA 0.05 -0.00 0.39 -0.75 4.76 4.44 2dlqA16 ASN 27 HB2 0.04 -0.05 0.04 -0.04 2.88 2.86 2dlqA16 ASN 27 HB3 0.00 0.15 0.11 -0.04 2.79 3.02 2dlqA16 ASN 27 HD21 0.00 -0.04 -0.19 -0.04 7.03 6.76 2dlqA16 ASN 27 HD22 -0.02 0.00 -0.09 -0.04 7.74 7.59 2dlqA16 ARG 28 H -0.08 0.22 -0.27 -0.55 8.46 7.77 2dlqA16 ARG 28 HA -0.04 -0.02 0.30 -0.75 4.34 3.83 2dlqA16 ARG 28 HB2 -0.06 0.03 -0.11 -0.04 1.90 1.72 2dlqA16 ARG 28 HB3 -0.05 -0.01 0.05 -0.04 1.80 1.74 2dlqA16 ARG 28 HG2 -0.10 -0.12 -0.14 -0.04 1.67 1.26 2dlqA16 ARG 28 HG3 -0.07 0.00 -0.02 -0.04 1.67 1.54 2dlqA16 ARG 28 HD2 -0.07 -0.05 0.06 -0.04 3.22 3.11 2dlqA16 ARG 28 HD3 -0.10 -0.05 0.03 -0.04 3.22 3.06 2dlqA16 LYS 29 H -0.20 0.11 -0.56 -0.55 8.42 7.22 2dlqA16 LYS 29 HA -0.13 -0.05 0.25 -0.75 4.32 3.64 2dlqA16 LYS 29 HB2 -0.65 0.20 0.08 -0.04 1.87 1.46 2dlqA16 LYS 29 HB3 -0.25 -0.04 0.04 -0.04 1.79 1.50 2dlqA16 LYS 29 HG2 -0.18 -0.04 0.13 -0.04 1.46 1.33 2dlqA16 LYS 29 HG3 -0.15 -0.06 0.14 -0.04 1.46 1.35 2dlqA16 LYS 29 HD2 -0.04 0.01 0.06 -0.04 1.69 1.68 2dlqA16 LYS 29 HD3 -0.08 -0.03 0.04 -0.04 1.68 1.57 2dlqA16 LYS 29 HE2 -0.05 -0.00 0.04 -0.04 2.99 2.94 2dlqA16 LYS 29 HE3 -0.01 0.02 0.05 -0.04 2.99 3.02 2dlqA16 HIS 30 H -0.23 0.36 -0.59 -0.55 8.41 7.40 2dlqA16 HIS 30 HA -0.07 0.00 0.46 -0.75 4.63 4.27 2dlqA16 HIS 30 HB2 -0.08 0.08 0.19 -0.04 3.26 3.42 2dlqA16 HIS 30 HB3 -0.05 -0.07 -0.00 -0.04 3.20 3.03 2dlqA16 HIS 30 HD2 -0.10 0.01 0.10 -0.04 6.97 6.94 2dlqA16 HIS 30 HE1 0.05 0.01 -0.10 -0.04 7.75 7.67 2dlqA16 THR 31 H 0.05 0.06 0.07 -0.55 8.28 7.91 2dlqA16 THR 31 HA 0.01 -0.04 0.33 -0.75 4.39 3.93 2dlqA16 THR 31 HB -0.01 -0.08 0.06 -0.04 4.32 4.24 2dlqA16 THR 31 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.21 2dlqA16 GLY 32 H -0.02 0.05 0.10 -0.55 8.43 8.02 2dlqA16 GLY 32 HA2 -0.03 0.22 0.62 -0.51 4.01 4.31 2dlqA16 GLY 32 HA3 -0.03 -0.02 0.42 -0.51 4.01 3.87 2dlqA16 GLU 33 H -0.03 0.62 -0.03 -0.55 8.60 8.61 2dlqA16 GLU 33 HA -0.02 0.15 0.75 -0.75 4.29 4.41 2dlqA16 GLU 33 HB2 -0.03 -0.04 -0.14 -0.04 2.09 1.84 2dlqA16 GLU 33 HB3 -0.03 0.10 -0.12 -0.04 1.99 1.90 2dlqA16 GLU 33 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.24 2dlqA16 GLU 33 HG3 -0.01 -0.01 0.14 -0.04 2.34 2.41 2dlqA16 LYS 34 H -0.04 0.20 -0.10 -0.55 8.42 7.93 2dlqA16 LYS 34 HA 0.01 0.14 0.72 -0.75 4.32 4.44 2dlqA16 LYS 34 HB2 -0.02 0.07 -0.06 -0.04 1.87 1.82 2dlqA16 LYS 34 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 2dlqA16 LYS 34 HG2 -0.01 0.00 -0.59 -0.04 1.46 0.82 2dlqA16 LYS 34 HG3 -0.01 -0.04 -0.08 -0.04 1.46 1.29 2dlqA16 LYS 34 HD2 0.03 -0.18 -0.01 -0.04 1.69 1.49 2dlqA16 LYS 34 HD3 0.05 0.14 0.17 -0.04 1.68 1.99 2dlqA16 LYS 34 HE2 -0.01 0.06 -0.05 -0.04 2.99 2.94 2dlqA16 LYS 34 HE3 -0.02 -0.07 -0.03 -0.04 2.99 2.83 2dlqA16 PRO 35 HA -0.34 0.08 0.46 -0.51 4.44 4.13 2dlqA16 PRO 35 HB2 -0.25 -0.02 0.06 -0.04 2.28 2.04 2dlqA16 PRO 35 HB3 -0.22 -0.01 0.15 -0.04 2.02 1.90 2dlqA16 PRO 35 HG2 0.11 0.15 0.14 -0.04 2.03 2.39 2dlqA16 PRO 35 HG3 -0.12 0.09 0.27 -0.04 2.03 2.23 2dlqA16 PRO 35 HD2 0.06 0.03 0.13 -0.04 3.68 3.86 2dlqA16 PRO 35 HD3 0.04 0.14 0.15 -0.04 3.65 3.94 2dlqA16 PHE 36 H 0.08 0.17 0.03 -0.55 8.34 8.07 2dlqA16 PHE 36 HA 0.01 0.25 0.71 -0.75 4.62 4.83 2dlqA16 PHE 36 HB2 0.03 0.02 -0.07 -0.04 3.15 3.09 2dlqA16 PHE 36 HB3 0.02 -0.06 0.09 -0.04 3.06 3.07 2dlqA16 PHE 36 HD2 -0.03 0.07 -0.04 -0.04 7.28 7.24 2dlqA16 PHE 36 HE2 -0.06 -0.01 0.03 -0.04 7.38 7.30 2dlqA16 PHE 36 HZ -0.04 -0.01 0.01 -0.04 7.32 7.24 2dlqA16 GLU 37 H 0.23 0.24 0.07 -0.55 8.60 8.59 2dlqA16 GLU 37 HA 0.17 0.23 0.43 -0.75 4.29 4.38 2dlqA16 GLU 37 HB2 0.06 0.13 -0.35 -0.04 2.09 1.89 2dlqA16 GLU 37 HB3 0.07 0.02 -0.25 -0.04 1.99 1.79 2dlqA16 GLU 37 HG2 0.07 -0.07 -0.51 -0.04 2.34 1.79 2dlqA16 GLU 37 HG3 0.05 -0.12 -1.00 -0.04 2.34 1.22 2dlqA16 CYS 38 H 0.16 0.70 0.21 -0.55 8.50 9.01 2dlqA16 CYS 38 HA 0.10 0.15 0.45 -0.75 4.58 4.53 2dlqA16 CYS 38 HB2 0.13 0.22 0.28 -0.04 2.97 3.55 2dlqA16 CYS 38 HB3 0.13 -0.50 0.38 -0.04 2.97 2.94 2dlqA16 PRO 39 HA 0.05 0.15 0.35 -0.51 4.44 4.48 2dlqA16 PRO 39 HB2 0.04 0.04 0.09 -0.04 2.28 2.41 2dlqA16 PRO 39 HB3 0.05 0.06 0.14 -0.04 2.02 2.23 2dlqA16 PRO 39 HG2 0.04 0.02 0.01 -0.04 2.03 2.06 2dlqA16 PRO 39 HG3 0.04 0.04 0.08 -0.04 2.03 2.15 2dlqA16 PRO 39 HD2 0.06 -0.01 0.23 -0.04 3.68 3.93 2dlqA16 PRO 39 HD3 0.07 0.31 0.29 -0.04 3.65 4.28 2dlqA16 LYS 40 H 0.08 -0.18 -0.76 -0.55 8.42 7.01 2dlqA16 LYS 40 HA 0.04 0.24 0.79 -0.75 4.32 4.64 2dlqA16 LYS 40 HB2 0.07 -0.11 0.04 -0.04 1.87 1.84 2dlqA16 LYS 40 HB3 0.04 0.09 -0.01 -0.04 1.79 1.86 2dlqA16 LYS 40 HG2 0.04 -0.11 -0.13 -0.04 1.46 1.22 2dlqA16 LYS 40 HG3 0.02 0.05 -0.03 -0.04 1.46 1.46 2dlqA16 LYS 40 HD2 0.02 0.09 -0.07 -0.04 1.69 1.70 2dlqA16 LYS 40 HD3 0.02 -0.01 -0.08 -0.04 1.68 1.56 2dlqA16 LYS 40 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2dlqA16 LYS 40 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2dlqA16 CYS 41 H 0.10 -0.17 0.03 -0.55 8.50 7.91 2dlqA16 CYS 41 HA 0.06 0.29 0.94 -0.75 4.58 5.12 2dlqA16 CYS 41 HB2 0.09 0.06 0.02 -0.04 2.97 3.10 2dlqA16 CYS 41 HB3 0.12 -0.10 0.02 -0.04 2.97 2.97 2dlqA16 GLY 42 H 0.09 -0.14 0.26 -0.55 8.43 8.09 2dlqA16 GLY 42 HA2 0.05 0.13 0.19 -0.51 4.01 3.87 2dlqA16 GLY 42 HA3 0.05 0.24 0.89 -0.51 4.01 4.67 2dlqA16 LYS 43 H 0.08 -0.08 0.24 -0.55 8.42 8.10 2dlqA16 LYS 43 HA -0.03 0.20 0.87 -0.75 4.32 4.61 2dlqA16 LYS 43 HB2 -0.03 0.01 0.04 -0.04 1.87 1.85 2dlqA16 LYS 43 HB3 -0.02 -0.10 0.19 -0.04 1.79 1.83 2dlqA16 LYS 43 HG2 -0.19 -0.03 -0.00 -0.04 1.46 1.20 2dlqA16 LYS 43 HG3 -0.41 0.28 -0.10 -0.04 1.46 1.19 2dlqA16 LYS 43 HD2 -0.05 -0.02 -0.00 -0.04 1.69 1.58 2dlqA16 LYS 43 HD3 -0.13 -0.01 0.00 -0.04 1.68 1.50 2dlqA16 LYS 43 HE2 -0.19 0.01 0.05 -0.04 2.99 2.82 2dlqA16 LYS 43 HE3 -0.12 -0.12 0.19 -0.04 2.99 2.90 2dlqA16 CYS 44 H -0.08 0.17 0.18 -0.55 8.50 8.22 2dlqA16 CYS 44 HA 0.06 0.25 0.55 -0.75 4.58 4.69 2dlqA16 CYS 44 HB2 -0.01 -0.03 0.07 -0.04 2.97 2.96 2dlqA16 CYS 44 HB3 -0.03 0.09 0.10 -0.04 2.97 3.09 2dlqA16 TYR 45 H 0.14 0.38 0.05 -0.55 8.29 8.31 2dlqA16 TYR 45 HA 0.07 0.04 0.52 -0.75 4.56 4.44 2dlqA16 TYR 45 HB2 0.05 -0.02 -0.20 -0.04 3.06 2.85 2dlqA16 TYR 45 HB3 0.06 0.00 -0.10 -0.04 2.98 2.89 2dlqA16 TYR 45 HD2 -0.01 -0.00 -0.17 -0.04 7.15 6.93 2dlqA16 TYR 45 HE2 -0.24 -0.05 -0.03 -0.04 6.85 6.49 2dlqA16 PHE 46 H 0.25 0.19 0.09 -0.55 8.34 8.31 2dlqA16 PHE 46 HA 0.08 0.09 0.42 -0.75 4.62 4.46 2dlqA16 PHE 46 HB2 0.04 0.06 0.16 -0.04 3.15 3.36 2dlqA16 PHE 46 HB3 0.07 -0.07 0.14 -0.04 3.06 3.16 2dlqA16 PHE 46 HD2 0.04 -0.01 -0.01 -0.04 7.28 7.26 2dlqA16 PHE 46 HE2 0.03 0.01 -0.00 -0.04 7.38 7.38 2dlqA16 PHE 46 HZ 0.03 0.01 0.00 -0.04 7.32 7.32 2dlqA16 ARG 47 H 0.28 0.06 -0.19 -0.55 8.46 8.06 2dlqA16 ARG 47 HA -0.06 0.21 0.91 -0.75 4.34 4.64 2dlqA16 ARG 47 HB2 0.16 -0.00 0.11 -0.04 1.90 2.14 2dlqA16 ARG 47 HB3 0.03 -0.12 -0.01 -0.04 1.80 1.66 2dlqA16 ARG 47 HG2 -0.02 0.08 0.02 -0.04 1.67 1.70 2dlqA16 ARG 47 HG3 0.32 0.02 -0.08 -0.04 1.67 1.89 2dlqA16 ARG 47 HD2 0.14 0.01 0.00 -0.04 3.22 3.33 2dlqA16 ARG 47 HD3 0.05 -0.05 0.01 -0.04 3.22 3.19 2dlqA16 LYS 48 H -0.12 0.26 0.13 -0.55 8.42 8.14 2dlqA16 LYS 48 HA -0.26 0.09 0.30 -0.75 4.32 3.70 2dlqA16 LYS 48 HB2 -1.82 0.11 0.11 -0.04 1.87 0.22 2dlqA16 LYS 48 HB3 -0.51 -0.05 0.11 -0.04 1.79 1.30 2dlqA16 LYS 48 HG2 -0.38 -0.05 -0.18 -0.04 1.46 0.81 2dlqA16 LYS 48 HG3 -0.83 0.03 0.01 -0.04 1.46 0.63 2dlqA16 LYS 48 HD2 -0.78 0.05 0.00 -0.04 1.69 0.92 2dlqA16 LYS 48 HD3 -0.37 -0.02 -0.04 -0.04 1.68 1.21 2dlqA16 LYS 48 HE2 -0.20 -0.03 -0.05 -0.04 2.99 2.67 2dlqA16 LYS 48 HE3 -0.21 0.04 -0.01 -0.04 2.99 2.76 2dlqA16 GLU 49 H -0.14 0.10 -0.17 -0.55 8.60 7.84 2dlqA16 GLU 49 HA -0.11 0.08 0.30 -0.75 4.29 3.80 2dlqA16 GLU 49 HB2 -0.06 0.04 0.08 -0.04 2.09 2.10 2dlqA16 GLU 49 HB3 -0.04 -0.09 0.03 -0.04 1.99 1.86 2dlqA16 GLU 49 HG2 -0.03 0.01 -0.20 -0.04 2.34 2.08 2dlqA16 GLU 49 HG3 -0.05 0.02 -0.05 -0.04 2.34 2.21 2dlqA16 ASN 50 H -0.03 0.07 -0.29 -0.55 8.53 7.73 2dlqA16 ASN 50 HA -0.05 0.04 0.35 -0.75 4.76 4.34 2dlqA16 ASN 50 HB2 0.06 0.11 0.13 -0.04 2.88 3.14 2dlqA16 ASN 50 HB3 0.03 0.03 0.00 -0.04 2.79 2.81 2dlqA16 ASN 50 HD21 0.04 0.03 0.03 -0.04 7.03 7.09 2dlqA16 ASN 50 HD22 0.06 0.02 0.01 -0.04 7.74 7.78 2dlqA16 LEU 51 H -0.24 0.34 -0.13 -0.55 8.37 7.79 2dlqA16 LEU 51 HA -1.19 0.00 0.35 -0.75 4.35 2.75 2dlqA16 LEU 51 HB2 -0.19 -0.00 0.00 -0.04 1.64 1.41 2dlqA16 LEU 51 HB3 -0.17 0.19 0.17 -0.04 1.64 1.78 2dlqA16 LEU 51 HG -0.07 0.02 -0.32 -0.04 1.64 1.23 2dlqA16 LEU 51 HD13 -0.06 -0.03 0.03 -0.04 0.93 0.83 2dlqA16 LEU 51 HD23 0.07 0.01 -0.24 -0.04 0.89 0.68 2dlqA16 LEU 52 H -0.17 0.56 -0.10 -0.55 8.37 8.11 2dlqA16 LEU 52 HA -0.07 -0.04 0.34 -0.75 4.35 3.83 2dlqA16 LEU 52 HB2 -0.10 0.24 0.14 -0.04 1.64 1.87 2dlqA16 LEU 52 HB3 -0.07 -0.03 0.00 -0.04 1.64 1.50 2dlqA16 LEU 52 HG -0.15 0.04 -0.02 -0.04 1.64 1.47 2dlqA16 LEU 52 HD13 -0.11 -0.02 -0.05 -0.04 0.93 0.71 2dlqA16 LEU 52 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.78 2dlqA16 GLU 53 H -0.10 0.46 -0.29 -0.55 8.60 8.11 2dlqA16 GLU 53 HA -0.05 -0.01 0.45 -0.75 4.29 3.93 2dlqA16 GLU 53 HB2 -0.06 0.22 0.22 -0.04 2.09 2.43 2dlqA16 GLU 53 HB3 -0.03 -0.07 0.06 -0.04 1.99 1.91 2dlqA16 GLU 53 HG2 -0.04 -0.04 0.03 -0.04 2.34 2.25 2dlqA16 GLU 53 HG3 -0.05 0.14 0.03 -0.04 2.34 2.42 2dlqA16 HIS 54 H -0.08 0.51 0.01 -0.55 8.41 8.31 2dlqA16 HIS 54 HA -0.04 -0.07 0.47 -0.75 4.63 4.24 2dlqA16 HIS 54 HB2 -0.08 -0.08 0.11 -0.04 3.26 3.17 2dlqA16 HIS 54 HB3 -0.36 0.15 0.29 -0.04 3.20 3.24 2dlqA16 HIS 54 HD2 0.12 -0.09 -0.01 -0.04 6.97 6.95 2dlqA16 HIS 54 HE1 0.08 -0.21 0.05 -0.04 7.75 7.63 2dlqA16 GLU 55 H 0.01 0.45 -0.05 -0.55 8.60 8.47 2dlqA16 GLU 55 HA -0.19 -0.05 0.29 -0.75 4.29 3.58 2dlqA16 GLU 55 HB2 -0.03 0.23 0.13 -0.04 2.09 2.38 2dlqA16 GLU 55 HB3 -0.04 -0.00 -0.06 -0.04 1.99 1.85 2dlqA16 GLU 55 HG2 0.05 -0.08 0.04 -0.04 2.34 2.31 2dlqA16 GLU 55 HG3 0.10 -0.03 0.03 -0.04 2.34 2.40 2dlqA16 ALA 56 H -0.09 0.24 -0.47 -0.55 8.40 7.53 2dlqA16 ALA 56 HA -0.06 0.04 0.53 -0.75 4.34 4.09 2dlqA16 ALA 56 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.37 2dlqA16 ARG 57 H -0.08 0.63 0.16 -0.55 8.46 8.62 2dlqA16 ARG 57 HA -0.04 -0.06 0.42 -0.75 4.34 3.91 2dlqA16 ARG 57 HB2 -0.04 -0.01 0.26 -0.04 1.90 2.07 2dlqA16 ARG 57 HB3 -0.00 -0.08 0.03 -0.04 1.80 1.70 2dlqA16 ARG 57 HG2 -0.02 0.02 0.09 -0.04 1.67 1.71 2dlqA16 ARG 57 HG3 0.00 -0.09 -0.07 -0.04 1.67 1.47 2dlqA16 ARG 57 HD2 0.00 -0.06 0.00 -0.04 3.22 3.13 2dlqA16 ARG 57 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 2dlqA16 ASN 58 H -0.22 0.56 0.15 -0.55 8.53 8.47 2dlqA16 ASN 58 HA -0.08 0.15 0.67 -0.75 4.76 4.75 2dlqA16 ASN 58 HB2 -0.00 0.06 -0.09 -0.04 2.88 2.81 2dlqA16 ASN 58 HB3 0.03 -0.08 -0.03 -0.04 2.79 2.66 2dlqA16 ASN 58 HD21 0.01 0.07 0.09 -0.04 7.03 7.16 2dlqA16 ASN 58 HD22 0.03 -0.04 0.00 -0.04 7.74 7.69 2dlqA16 CYS 59 H -0.05 0.25 0.15 -0.55 8.50 8.30 2dlqA16 CYS 59 HA 0.04 -0.02 0.34 -0.75 4.58 4.19 2dlqA16 CYS 59 HB2 -0.25 0.33 -0.44 -0.04 2.97 2.57 2dlqA16 CYS 59 HB3 -0.05 0.04 -0.23 -0.04 2.97 2.68 2dlqA16 MET 60 H 0.07 0.08 0.03 -0.55 8.47 8.11 2dlqA16 MET 60 HA 0.04 -0.01 0.41 -0.75 4.52 4.21 2dlqA16 MET 60 HB2 0.05 -0.03 0.13 -0.04 2.15 2.26 2dlqA16 MET 60 HB3 0.03 0.12 0.07 -0.04 2.03 2.22 2dlqA16 MET 60 HG2 0.04 0.01 0.03 -0.04 2.63 2.67 2dlqA16 MET 60 HG3 0.06 -0.09 0.04 -0.04 2.56 2.53 2dlqA16 MET 60 HE3 0.05 -0.00 -0.00 -0.04 2.10 2.10 2dlqA16 ASN 61 H 0.02 0.11 0.37 -0.55 8.53 8.48 2dlqA16 ASN 61 HA 0.00 -0.02 0.32 -0.75 4.76 4.32 2dlqA16 ASN 61 HB2 0.01 0.07 0.06 -0.04 2.88 2.97 2dlqA16 ASN 61 HB3 0.01 0.00 0.17 -0.04 2.79 2.93 2dlqA16 ASN 61 HD21 0.02 0.33 -0.20 -0.04 7.03 7.13 2dlqA16 ASN 61 HD22 0.02 -0.11 -0.04 -0.04 7.74 7.57 2dlqA16 ARG 62 H 0.01 0.01 0.16 -0.55 8.46 8.09 2dlqA16 ARG 62 HA 0.01 0.08 0.42 -0.75 4.34 4.10 2dlqA16 ARG 62 HB2 0.00 -0.03 0.17 -0.04 1.90 2.00 2dlqA16 ARG 62 HB3 0.00 0.08 0.04 -0.04 1.80 1.88 2dlqA16 ARG 62 HG2 0.01 -0.01 0.11 -0.04 1.67 1.74 2dlqA16 ARG 62 HG3 0.01 0.02 0.13 -0.04 1.67 1.78 2dlqA16 ARG 62 HD2 0.00 0.00 0.04 -0.04 3.22 3.22 2dlqA16 ARG 62 HD3 0.00 -0.00 0.04 -0.04 3.22 3.21 2dlqA16 SER 63 H 0.01 0.04 0.16 -0.55 8.46 8.13 2dlqA16 SER 63 HA 0.03 0.04 0.38 -0.75 4.49 4.18 2dlqA16 SER 63 HB2 0.01 -0.04 0.10 -0.04 3.95 3.98 2dlqA16 SER 63 HB3 0.02 0.08 0.07 -0.04 3.93 4.06 2dlqA16 GLU 64 H 0.04 0.12 0.17 -0.55 8.60 8.38 2dlqA16 GLU 64 HA 0.01 0.19 0.87 -0.75 4.29 4.61 2dlqA16 GLU 64 HB2 0.05 0.00 0.07 -0.04 2.09 2.17 2dlqA16 GLU 64 HB3 0.02 -0.07 0.14 -0.04 1.99 2.05 2dlqA16 GLU 64 HG2 0.02 -0.06 0.01 -0.04 2.34 2.27 2dlqA16 GLU 64 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 2dlqA16 GLN 65 H -0.02 0.08 0.13 -0.55 8.47 8.11 2dlqA16 GLN 65 HA -0.07 -0.03 0.39 -0.75 4.36 3.89 2dlqA16 GLN 65 HB2 -0.08 -0.02 0.16 -0.04 2.15 2.16 2dlqA16 GLN 65 HB3 -0.11 -0.05 0.15 -0.04 2.02 1.96 2dlqA16 GLN 65 HG2 -0.46 -0.04 -0.18 -0.04 2.40 1.68 2dlqA16 GLN 65 HG3 -0.22 0.12 -0.03 -0.04 2.39 2.22 2dlqA16 GLN 65 HE21 -0.26 0.05 -0.03 -0.04 6.97 6.70 2dlqA16 GLN 65 HE22 -0.12 -0.03 -0.00 -0.04 7.69 7.49 2dlqA16 VAL 66 H -0.06 -0.01 0.23 -0.55 8.24 7.85 2dlqA16 VAL 66 HA 0.14 0.19 0.85 -0.75 4.13 4.56 2dlqA16 VAL 66 HB 0.09 0.02 0.21 -0.04 2.12 2.40 2dlqA16 VAL 66 HG13 0.04 -0.02 0.01 -0.04 0.97 0.95 2dlqA16 VAL 66 HG23 -0.01 -0.04 -0.01 -0.04 0.95 0.86 2dlqA16 PHE 67 H 0.45 0.52 0.27 -0.55 8.34 9.03 2dlqA16 PHE 67 HA 0.06 0.22 0.85 -0.75 4.62 4.99 2dlqA16 PHE 67 HB2 0.11 -0.08 -0.09 -0.04 3.15 3.05 2dlqA16 PHE 67 HB3 0.02 -0.02 -0.01 -0.04 3.06 3.01 2dlqA16 PHE 67 HD2 0.03 0.03 -0.29 -0.04 7.28 7.01 2dlqA16 PHE 67 HE2 0.01 0.10 -0.13 -0.04 7.38 7.31 2dlqA16 PHE 67 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.19 2dlqA16 THR 68 H 0.22 0.17 0.12 -0.55 8.28 8.23 2dlqA16 THR 68 HA 0.22 0.53 0.96 -0.75 4.39 5.35 2dlqA16 THR 68 HB 0.08 -0.06 0.10 -0.04 4.32 4.40 2dlqA16 THR 68 HG23 0.07 0.12 -0.05 -0.04 1.22 1.32 2dlqA16 CYS 69 H 0.29 0.34 -0.04 -0.55 8.50 8.54 2dlqA16 CYS 69 HA 0.14 0.11 0.35 -0.75 4.58 4.43 2dlqA16 CYS 69 HB2 0.38 0.15 0.13 -0.04 2.97 3.59 2dlqA16 CYS 69 HB3 0.20 -0.35 0.18 -0.04 2.97 2.96 2dlqA16 SER 70 H 0.08 0.11 0.19 -0.55 8.46 8.30 2dlqA16 SER 70 HA 0.03 0.31 0.87 -0.75 4.49 4.94 2dlqA16 SER 70 HB2 0.02 0.03 0.03 -0.04 3.95 3.99 2dlqA16 SER 70 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 2dlqA16 VAL 71 H 0.01 -0.26 0.02 -0.55 8.24 7.46 2dlqA16 VAL 71 HA -0.13 0.33 0.94 -0.75 4.13 4.51 2dlqA16 VAL 71 HB -1.14 -0.12 0.10 -0.04 2.12 0.92 2dlqA16 VAL 71 HG13 -0.47 0.04 -0.07 -0.04 0.97 0.43 2dlqA16 VAL 71 HG23 -0.30 0.01 -0.21 -0.04 0.95 0.41 2dlqA16 CYS 72 H 0.11 -0.15 0.14 -0.55 8.50 8.05 2dlqA16 CYS 72 HA 0.06 0.33 0.85 -0.75 4.58 5.07 2dlqA16 CYS 72 HB2 0.14 0.09 0.08 -0.04 2.97 3.24 2dlqA16 CYS 72 HB3 0.27 0.07 -0.02 -0.04 2.97 3.25 2dlqA16 GLN 73 H 0.09 -0.24 -0.17 -0.55 8.47 7.61 2dlqA16 GLN 73 HA 0.08 0.19 0.22 -0.75 4.36 4.11 2dlqA16 GLN 73 HB2 0.03 0.22 0.12 -0.04 2.15 2.47 2dlqA16 GLN 73 HB3 0.04 0.02 0.13 -0.04 2.02 2.16 2dlqA16 GLN 73 HG2 0.03 -0.01 -0.64 -0.04 2.40 1.74 2dlqA16 GLN 73 HG3 0.02 0.02 -0.16 -0.04 2.39 2.23 2dlqA16 GLN 73 HE21 0.02 -0.03 -0.79 -0.04 6.97 6.13 2dlqA16 GLN 73 HE22 0.02 -0.01 -0.50 -0.04 7.69 7.16 2dlqA16 GLU 74 H 0.13 -0.21 -0.14 -0.55 8.60 7.84 2dlqA16 GLU 74 HA -0.10 0.20 0.31 -0.75 4.29 3.95 2dlqA16 GLU 74 HB2 -0.08 -0.10 0.05 -0.04 2.09 1.93 2dlqA16 GLU 74 HB3 -0.61 -0.01 -0.07 -0.04 1.99 1.26 2dlqA16 GLU 74 HG2 -0.36 0.01 0.02 -0.04 2.34 1.97 2dlqA16 GLU 74 HG3 -0.63 0.05 0.11 -0.04 2.34 1.83 2dlqA16 THR 75 H -0.47 0.17 0.16 -0.55 8.28 7.59 2dlqA16 THR 75 HA -0.03 0.44 1.09 -0.75 4.39 5.14 2dlqA16 THR 75 HB -0.08 0.01 0.00 -0.04 4.32 4.22 2dlqA16 THR 75 HG23 -0.04 0.05 -0.05 -0.04 1.22 1.13 2dlqA16 PHE 76 H 0.26 0.55 0.28 -0.55 8.34 8.88 2dlqA16 PHE 76 HA 0.01 0.28 0.94 -0.75 4.62 5.10 2dlqA16 PHE 76 HB2 0.08 -0.01 -0.04 -0.04 3.15 3.14 2dlqA16 PHE 76 HB3 -0.02 -0.10 0.08 -0.04 3.06 2.98 2dlqA16 PHE 76 HD2 -0.02 0.08 -0.35 -0.04 7.28 6.95 2dlqA16 PHE 76 HE2 -0.16 -0.06 -0.20 -0.04 7.38 6.92 2dlqA16 PHE 76 HZ -1.21 -0.03 -0.09 -0.04 7.32 5.95 2dlqA16 ARG 77 H 0.18 0.13 0.20 -0.55 8.46 8.42 2dlqA16 ARG 77 HA 0.17 0.27 0.77 -0.75 4.34 4.79 2dlqA16 ARG 77 HB2 0.08 -0.01 0.09 -0.04 1.90 2.03 2dlqA16 ARG 77 HB3 0.07 0.07 0.09 -0.04 1.80 1.98 2dlqA16 ARG 77 HG2 0.08 -0.15 0.05 -0.04 1.67 1.61 2dlqA16 ARG 77 HG3 0.05 0.05 -0.01 -0.04 1.67 1.72 2dlqA16 ARG 77 HD2 0.04 0.09 0.07 -0.04 3.22 3.38 2dlqA16 ARG 77 HD3 0.08 -0.10 0.16 -0.04 3.22 3.31 2dlqA16 ARG 78 H 0.13 -0.01 0.11 -0.55 8.46 8.14 2dlqA16 ARG 78 HA 0.19 0.36 0.88 -0.75 4.34 5.01 2dlqA16 ARG 78 HB2 -0.03 -0.11 0.02 -0.04 1.90 1.75 2dlqA16 ARG 78 HB3 -0.04 -0.10 0.11 -0.04 1.80 1.73 2dlqA16 ARG 78 HG2 0.06 0.10 -0.04 -0.04 1.67 1.74 2dlqA16 ARG 78 HG3 0.07 -0.02 -0.44 -0.04 1.67 1.24 2dlqA16 ARG 78 HD2 0.01 -0.07 -0.02 -0.04 3.22 3.10 2dlqA16 ARG 78 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 2dlqA16 ARG 79 H -0.33 0.23 0.12 -0.55 8.46 7.92 2dlqA16 ARG 79 HA -1.42 0.15 0.42 -0.75 4.34 2.74 2dlqA16 ARG 79 HB2 -0.40 0.12 0.10 -0.04 1.90 1.67 2dlqA16 ARG 79 HB3 -0.23 -0.07 0.15 -0.04 1.80 1.60 2dlqA16 ARG 79 HG2 -0.13 0.02 -0.05 -0.04 1.67 1.47 2dlqA16 ARG 79 HG3 -0.30 -0.06 -0.12 -0.04 1.67 1.15 2dlqA16 ARG 79 HD2 0.13 0.05 -0.01 -0.04 3.22 3.34 2dlqA16 ARG 79 HD3 0.01 0.03 -0.02 -0.04 3.22 3.19 2dlqA16 MET 80 H -0.19 0.15 0.02 -0.55 8.47 7.90 2dlqA16 MET 80 HA -0.14 0.06 0.34 -0.75 4.52 4.03 2dlqA16 MET 80 HB2 -0.08 0.05 0.11 -0.04 2.15 2.19 2dlqA16 MET 80 HB3 -0.08 -0.01 0.05 -0.04 2.03 1.94 2dlqA16 MET 80 HG2 -0.07 0.07 -0.06 -0.04 2.63 2.54 2dlqA16 MET 80 HG3 -0.09 -0.03 -0.18 -0.04 2.56 2.22 2dlqA16 MET 80 HE3 -0.07 -0.03 0.02 -0.04 2.10 1.98 2dlqA16 GLU 81 H -0.13 0.06 -0.44 -0.55 8.60 7.54 2dlqA16 GLU 81 HA -0.03 0.06 0.26 -0.75 4.29 3.83 2dlqA16 GLU 81 HB2 0.01 0.13 0.05 -0.04 2.09 2.23 2dlqA16 GLU 81 HB3 0.20 0.10 -0.05 -0.04 1.99 2.20 2dlqA16 GLU 81 HG2 -0.01 -0.09 0.00 -0.04 2.34 2.19 2dlqA16 GLU 81 HG3 0.06 -0.00 0.05 -0.04 2.34 2.41 2dlqA16 LEU 82 H -0.43 0.37 -0.29 -0.55 8.37 7.47 2dlqA16 LEU 82 HA -1.44 0.02 0.34 -0.75 4.35 2.51 2dlqA16 LEU 82 HB2 -1.14 -0.01 -0.01 -0.04 1.64 0.44 2dlqA16 LEU 82 HB3 -0.55 0.24 0.13 -0.04 1.64 1.42 2dlqA16 LEU 82 HG -0.27 -0.01 -0.31 -0.04 1.64 1.01 2dlqA16 LEU 82 HD13 -0.52 -0.05 -0.05 -0.04 0.93 0.28 2dlqA16 LEU 82 HD23 -0.13 0.01 -0.13 -0.04 0.89 0.60 2dlqA16 ARG 83 H -0.24 0.43 -0.22 -0.55 8.46 7.88 2dlqA16 ARG 83 HA -0.09 0.02 0.43 -0.75 4.34 3.94 2dlqA16 ARG 83 HB2 -0.10 0.15 0.15 -0.04 1.90 2.05 2dlqA16 ARG 83 HB3 -0.06 -0.07 0.03 -0.04 1.80 1.67 2dlqA16 ARG 83 HG2 -0.17 0.16 -0.04 -0.04 1.67 1.57 2dlqA16 ARG 83 HG3 -0.09 -0.08 -0.03 -0.04 1.67 1.43 2dlqA16 ARG 83 HD2 -0.07 0.00 -0.01 -0.04 3.22 3.10 2dlqA16 ARG 83 HD3 -0.09 0.02 -0.06 -0.04 3.22 3.05 2dlqA16 LEU 84 H -0.09 0.54 -0.16 -0.55 8.37 8.11 2dlqA16 LEU 84 HA -0.05 0.05 0.42 -0.75 4.35 4.01 2dlqA16 LEU 84 HB2 -0.01 0.09 -0.03 -0.04 1.64 1.66 2dlqA16 LEU 84 HB3 -0.05 -0.03 0.06 -0.04 1.64 1.58 2dlqA16 LEU 84 HG -0.08 0.21 -0.12 -0.04 1.64 1.61 2dlqA16 LEU 84 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.71 2dlqA16 LEU 84 HD23 -0.12 -0.03 -0.11 -0.04 0.89 0.60 2dlqA16 HIS 85 H 0.02 0.23 -0.60 -0.55 8.41 7.52 2dlqA16 HIS 85 HA 0.02 0.16 0.70 -0.75 4.63 4.75 2dlqA16 HIS 85 HB2 0.30 0.02 -0.00 -0.04 3.26 3.54 2dlqA16 HIS 85 HB3 -0.04 0.06 0.16 -0.04 3.20 3.35 2dlqA16 HIS 85 HD2 0.21 -0.03 -0.16 -0.04 6.97 6.94 2dlqA16 HIS 85 HE1 0.03 0.06 -0.02 -0.04 7.75 7.78 2dlqA16 MET 86 H 0.03 0.65 0.09 -0.55 8.47 8.69 2dlqA16 MET 86 HA 0.11 -0.03 0.39 -0.75 4.52 4.23 2dlqA16 MET 86 HB2 -0.00 0.14 0.12 -0.04 2.15 2.36 2dlqA16 MET 86 HB3 0.04 -0.03 0.06 -0.04 2.03 2.06 2dlqA16 MET 86 HG2 0.05 0.11 0.13 -0.04 2.63 2.89 2dlqA16 MET 86 HG3 -0.03 -0.02 -0.02 -0.04 2.56 2.45 2dlqA16 MET 86 HE3 0.25 -0.04 0.06 -0.04 2.10 2.33 2dlqA16 VAL 87 H -0.05 0.25 -0.65 -0.55 8.24 7.23 2dlqA16 VAL 87 HA -0.03 -0.00 0.17 -0.75 4.13 3.51 2dlqA16 VAL 87 HB -0.04 -0.07 -0.16 -0.04 2.12 1.81 2dlqA16 VAL 87 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 2dlqA16 VAL 87 HG23 -0.07 0.03 -0.20 -0.04 0.95 0.67 2dlqA16 SER 88 H -0.22 0.49 -0.48 -0.55 8.46 7.71 2dlqA16 SER 88 HA -0.13 0.11 0.34 -0.75 4.49 4.06 2dlqA16 SER 88 HB2 -0.26 -0.02 0.06 -0.04 3.95 3.69 2dlqA16 SER 88 HB3 -0.25 -0.02 0.11 -0.04 3.93 3.73 2dlqA16 HIS 89 H -0.17 0.33 -0.28 -0.55 8.41 7.75 2dlqA16 HIS 89 HA -0.04 0.11 0.57 -0.75 4.63 4.51 2dlqA16 HIS 89 HB2 -0.04 0.06 0.22 -0.04 3.26 3.46 2dlqA16 HIS 89 HB3 -0.01 -0.00 -0.01 -0.04 3.20 3.13 2dlqA16 HIS 89 HD2 0.05 -0.07 0.02 -0.04 6.97 6.93 2dlqA16 HIS 89 HE1 0.06 0.06 -0.09 -0.04 7.75 7.74 2dlqA16 THR 90 H 0.05 0.39 0.06 -0.55 8.28 8.23 2dlqA16 THR 90 HA 0.03 0.05 0.46 -0.75 4.39 4.17 2dlqA16 THR 90 HB 0.02 -0.07 0.07 -0.04 4.32 4.30 2dlqA16 THR 90 HG23 -0.01 -0.00 -0.00 -0.04 1.22 1.17 2dlqA16 GLY 91 H -0.02 0.40 -0.10 -0.55 8.43 8.17 2dlqA16 GLY 91 HA2 -0.02 0.04 0.27 -0.51 4.01 3.78 2dlqA16 GLY 91 HA3 -0.01 0.08 0.66 -0.51 4.01 4.22 2dlqA16 GLU 92 H -0.02 0.20 0.07 -0.55 8.60 8.30 2dlqA16 GLU 92 HA -0.03 0.03 0.40 -0.75 4.29 3.95 2dlqA16 GLU 92 HB2 -0.02 -0.07 0.14 -0.04 2.09 2.11 2dlqA16 GLU 92 HB3 -0.02 0.20 -0.20 -0.04 1.99 1.93 2dlqA16 GLU 92 HG2 -0.02 0.05 -0.46 -0.04 2.34 1.87 2dlqA16 GLU 92 HG3 -0.02 0.02 -0.12 -0.04 2.34 2.18 2dlqA16 MET 93 H -0.01 0.13 0.12 -0.55 8.47 8.16 2dlqA16 MET 93 HA 0.00 0.08 0.58 -0.75 4.52 4.43 2dlqA16 MET 93 HB2 0.02 0.06 0.15 -0.04 2.15 2.34 2dlqA16 MET 93 HB3 0.07 0.24 0.13 -0.04 2.03 2.43 2dlqA16 MET 93 HG2 -0.01 0.01 -0.10 -0.04 2.63 2.48 2dlqA16 MET 93 HG3 -0.03 0.02 -0.00 -0.04 2.56 2.51 2dlqA16 MET 93 HE3 -0.04 -0.02 -0.27 -0.04 2.10 1.73 2dlqA16 PRO 94 HA -0.14 0.10 0.43 -0.51 4.44 4.31 2dlqA16 PRO 94 HB2 -0.62 -0.04 -0.04 -0.04 2.28 1.54 2dlqA16 PRO 94 HB3 -0.17 0.02 0.13 -0.04 2.02 1.96 2dlqA16 PRO 94 HG2 0.10 -0.05 0.10 -0.04 2.03 2.14 2dlqA16 PRO 94 HG3 0.01 0.07 0.20 -0.04 2.03 2.27 2dlqA16 PRO 94 HD2 0.07 0.20 0.40 -0.04 3.68 4.31 2dlqA16 PRO 94 HD3 -0.00 0.14 0.29 -0.04 3.65 4.03 2dlqA16 TYR 95 H 0.12 0.37 0.02 -0.55 8.29 8.24 2dlqA16 TYR 95 HA 0.03 0.22 0.83 -0.75 4.56 4.89 2dlqA16 TYR 95 HB2 0.12 -0.08 -0.15 -0.04 3.06 2.91 2dlqA16 TYR 95 HB3 -0.01 -0.03 -0.05 -0.04 2.98 2.85 2dlqA16 TYR 95 HD2 0.02 0.03 -0.43 -0.04 7.15 6.73 2dlqA16 TYR 95 HE2 0.00 0.11 -0.09 -0.04 6.85 6.84 2dlqA16 LYS 96 H 0.18 0.23 0.13 -0.55 8.42 8.40 2dlqA16 LYS 96 HA 0.25 0.10 0.57 -0.75 4.32 4.48 2dlqA16 LYS 96 HB2 0.07 -0.05 -0.15 -0.04 1.87 1.70 2dlqA16 LYS 96 HB3 0.08 0.12 -0.04 -0.04 1.79 1.91 2dlqA16 LYS 96 HG2 0.06 0.19 0.08 -0.04 1.46 1.75 2dlqA16 LYS 96 HG3 0.09 0.11 0.16 -0.04 1.46 1.78 2dlqA16 LYS 96 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.59 2dlqA16 LYS 96 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 2dlqA16 LYS 96 HE2 0.02 0.12 -0.11 -0.04 2.99 2.97 2dlqA16 LYS 96 HE3 0.03 -0.12 -0.42 -0.04 2.99 2.44 2dlqA16 CYS 97 H 0.20 0.43 -0.09 -0.55 8.50 8.49 2dlqA16 CYS 97 HA 0.10 0.16 0.52 -0.75 4.58 4.60 2dlqA16 CYS 97 HB2 0.29 0.07 0.04 -0.04 2.97 3.33 2dlqA16 CYS 97 HB3 0.20 -0.35 0.10 -0.04 2.97 2.88 2dlqA16 SER 98 H 0.04 -0.05 0.20 -0.55 8.46 8.10 2dlqA16 SER 98 HA 0.02 0.34 0.92 -0.75 4.49 5.01 2dlqA16 SER 98 HB2 0.01 0.09 -0.05 -0.04 3.95 3.95 2dlqA16 SER 98 HB3 -0.03 -0.07 0.11 -0.04 3.93 3.90 2dlqA16 SER 99 H -0.12 -0.02 0.20 -0.55 8.46 7.97 2dlqA16 SER 99 HA -0.07 0.19 0.48 -0.75 4.49 4.33 2dlqA16 SER 99 HB2 -0.75 -0.12 0.20 -0.04 3.95 3.25 2dlqA16 SER 99 HB3 -0.25 0.08 -0.00 -0.04 3.93 3.72 2dlqA16 CYS 100 H 0.10 -0.12 0.01 -0.55 8.50 7.94 2dlqA16 CYS 100 HA 0.10 0.29 0.75 -0.75 4.58 4.96 2dlqA16 CYS 100 HB2 0.18 0.08 0.02 -0.04 2.97 3.21 2dlqA16 CYS 100 HB3 0.32 0.04 0.01 -0.04 2.97 3.30 2dlqA16 SER 101 H 0.11 -0.24 -0.36 -0.55 8.46 7.43 2dlqA16 SER 101 HA 0.07 0.21 -0.03 -0.75 4.49 4.00 2dlqA16 SER 101 HB2 0.05 0.21 0.27 -0.04 3.95 4.43 2dlqA16 SER 101 HB3 0.04 0.01 0.12 -0.04 3.93 4.06 2dlqA16 GLN 102 H 0.16 -0.20 -0.16 -0.55 8.47 7.73 2dlqA16 GLN 102 HA -0.03 0.19 0.32 -0.75 4.36 4.09 2dlqA16 GLN 102 HB2 0.10 -0.13 0.04 -0.04 2.15 2.12 2dlqA16 GLN 102 HB3 -0.38 0.05 0.05 -0.04 2.02 1.70 2dlqA16 GLN 102 HG2 -0.07 0.09 0.01 -0.04 2.40 2.39 2dlqA16 GLN 102 HG3 0.11 -0.02 -0.04 -0.04 2.39 2.40 2dlqA16 GLN 102 HE21 0.16 0.01 -0.01 -0.04 6.97 7.09 2dlqA16 GLN 102 HE22 0.11 0.01 -0.00 -0.04 7.69 7.77 2dlqA16 GLN 103 H -0.43 0.18 0.16 -0.55 8.47 7.84 2dlqA16 GLN 103 HA 0.13 0.31 0.88 -0.75 4.36 4.93 2dlqA16 GLN 103 HB2 -0.14 -0.08 0.02 -0.04 2.15 1.92 2dlqA16 GLN 103 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 2dlqA16 GLN 103 HG2 0.01 0.18 -0.05 -0.04 2.40 2.50 2dlqA16 GLN 103 HG3 -0.04 -0.07 -0.39 -0.04 2.39 1.85 2dlqA16 GLN 103 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.93 2dlqA16 GLN 103 HE22 -0.03 0.00 -0.04 -0.04 7.69 7.59 2dlqA16 PHE 104 H 0.28 0.67 0.15 -0.55 8.34 8.88 2dlqA16 PHE 104 HA -0.01 0.12 0.66 -0.75 4.62 4.64 2dlqA16 PHE 104 HB2 0.03 0.06 -0.15 -0.04 3.15 3.06 2dlqA16 PHE 104 HB3 -0.03 -0.15 0.04 -0.04 3.06 2.87 2dlqA16 PHE 104 HD2 -0.04 -0.02 -0.45 -0.04 7.28 6.72 2dlqA16 PHE 104 HE2 -0.19 -0.04 -0.21 -0.04 7.38 6.90 2dlqA16 PHE 104 HZ -1.77 -0.02 -0.08 -0.04 7.32 5.41 2dlqA16 MET 105 H 0.16 0.08 0.16 -0.55 8.47 8.33 2dlqA16 MET 105 HA 0.16 0.23 0.84 -0.75 4.52 5.00 2dlqA16 MET 105 HB2 0.06 -0.07 0.12 -0.04 2.15 2.22 2dlqA16 MET 105 HB3 0.07 0.04 0.02 -0.04 2.03 2.12 2dlqA16 MET 105 HG2 0.02 -0.01 -0.10 -0.04 2.63 2.50 2dlqA16 MET 105 HG3 0.01 -0.01 0.02 -0.04 2.56 2.54 2dlqA16 MET 105 HE3 -0.00 0.04 -0.06 -0.04 2.10 2.03 2dlqA16 GLN 106 H 0.13 -0.03 0.09 -0.55 8.47 8.12 2dlqA16 GLN 106 HA 0.18 0.33 0.92 -0.75 4.36 5.04 2dlqA16 GLN 106 HB2 -0.05 -0.15 -0.01 -0.04 2.15 1.90 2dlqA16 GLN 106 HB3 -0.03 0.01 0.11 -0.04 2.02 2.07 2dlqA16 GLN 106 HG2 0.06 0.14 -0.31 -0.04 2.40 2.25 2dlqA16 GLN 106 HG3 0.04 -0.04 -0.03 -0.04 2.39 2.31 2dlqA16 GLN 106 HE21 0.04 0.06 -0.03 -0.04 6.97 7.00 2dlqA16 GLN 106 HE22 0.02 0.05 -0.01 -0.04 7.69 7.71 2dlqA16 LYS 107 H -0.35 0.23 0.13 -0.55 8.42 7.88 2dlqA16 LYS 107 HA -1.63 0.17 0.46 -0.75 4.32 2.58 2dlqA16 LYS 107 HB2 -0.18 0.08 0.14 -0.04 1.87 1.88 2dlqA16 LYS 107 HB3 -0.20 -0.03 0.12 -0.04 1.79 1.64 2dlqA16 LYS 107 HG2 -0.13 -0.00 -0.06 -0.04 1.46 1.23 2dlqA16 LYS 107 HG3 -0.17 0.03 0.02 -0.04 1.46 1.30 2dlqA16 LYS 107 HD2 0.20 0.07 -0.01 -0.04 1.69 1.91 2dlqA16 LYS 107 HD3 0.21 0.01 0.01 -0.04 1.68 1.88 2dlqA16 LYS 107 HE2 0.05 0.05 0.00 -0.04 2.99 3.05 2dlqA16 LYS 107 HE3 -0.01 -0.06 -0.00 -0.04 2.99 2.88 2dlqA16 LYS 108 H -0.19 0.17 0.06 -0.55 8.42 7.91 2dlqA16 LYS 108 HA -0.13 0.10 0.35 -0.75 4.32 3.88 2dlqA16 LYS 108 HB2 -0.06 0.08 -0.03 -0.04 1.87 1.81 2dlqA16 LYS 108 HB3 -0.07 0.09 0.10 -0.04 1.79 1.87 2dlqA16 LYS 108 HG2 -0.09 -0.25 -0.01 -0.04 1.46 1.07 2dlqA16 LYS 108 HG3 -0.04 0.11 -0.03 -0.04 1.46 1.46 2dlqA16 LYS 108 HD2 -0.05 0.08 0.07 -0.04 1.69 1.75 2dlqA16 LYS 108 HD3 -0.08 -0.17 0.12 -0.04 1.68 1.50 2dlqA16 LYS 108 HE2 -0.02 0.05 0.01 -0.04 2.99 2.99 2dlqA16 LYS 108 HE3 -0.01 0.07 0.03 -0.04 2.99 3.04 2dlqA16 ASP 109 H -0.17 -0.01 -0.68 -0.55 8.40 7.00 2dlqA16 ASP 109 HA -0.02 0.09 0.31 -0.75 4.63 4.26 2dlqA16 ASP 109 HB2 -0.01 -0.09 0.01 -0.04 2.71 2.59 2dlqA16 ASP 109 HB3 0.07 0.11 -0.04 -0.04 2.70 2.79 2dlqA16 LEU 110 H -0.42 0.41 -0.32 -0.55 8.37 7.49 2dlqA16 LEU 110 HA -1.50 0.06 0.46 -0.75 4.35 2.61 2dlqA16 LEU 110 HB2 -0.95 -0.03 -0.08 -0.04 1.64 0.53 2dlqA16 LEU 110 HB3 -0.48 0.16 0.16 -0.04 1.64 1.44 2dlqA16 LEU 110 HG -0.23 0.02 -0.39 -0.04 1.64 1.00 2dlqA16 LEU 110 HD13 -0.40 -0.03 -0.21 -0.04 0.93 0.24 2dlqA16 LEU 110 HD23 -0.04 0.06 -0.14 -0.04 0.89 0.73 2dlqA16 GLN 111 H -0.25 0.48 0.01 -0.55 8.47 8.16 2dlqA16 GLN 111 HA -0.08 0.06 0.32 -0.75 4.36 3.89 2dlqA16 GLN 111 HB2 -0.10 0.01 0.10 -0.04 2.15 2.13 2dlqA16 GLN 111 HB3 -0.06 0.05 -0.01 -0.04 2.02 1.96 2dlqA16 GLN 111 HG2 -0.09 0.02 -0.00 -0.04 2.40 2.28 2dlqA16 GLN 111 HG3 -0.16 0.06 -0.14 -0.04 2.39 2.11 2dlqA16 GLN 111 HE21 -0.09 -0.08 -0.13 -0.04 6.97 6.63 2dlqA16 GLN 111 HE22 -0.04 0.04 -0.05 -0.04 7.69 7.60 2dlqA16 SER 112 H -0.09 0.56 -0.24 -0.55 8.46 8.15 2dlqA16 SER 112 HA -0.03 0.07 0.39 -0.75 4.49 4.17 2dlqA16 SER 112 HB2 -0.03 0.09 0.08 -0.04 3.95 4.05 2dlqA16 SER 112 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 2dlqA16 HIS 113 H 0.01 0.32 -0.33 -0.55 8.41 7.86 2dlqA16 HIS 113 HA 0.01 0.01 0.43 -0.75 4.63 4.33 2dlqA16 HIS 113 HB2 0.25 -0.00 0.15 -0.04 3.26 3.61 2dlqA16 HIS 113 HB3 -0.24 0.14 0.28 -0.04 3.20 3.34 2dlqA16 HIS 113 HD2 0.17 0.03 0.03 -0.04 6.97 7.15 2dlqA16 HIS 113 HE1 0.36 -0.14 -0.04 -0.04 7.75 7.88 2dlqA16 MET 114 H 0.03 0.63 -0.23 -0.55 8.47 8.35 2dlqA16 MET 114 HA -0.01 -0.08 0.53 -0.75 4.52 4.21 2dlqA16 MET 114 HB2 0.03 0.15 0.05 -0.04 2.15 2.35 2dlqA16 MET 114 HB3 0.10 0.04 0.02 -0.04 2.03 2.15 2dlqA16 MET 114 HG2 0.43 -0.14 -0.02 -0.04 2.63 2.87 2dlqA16 MET 114 HG3 0.10 0.17 -0.08 -0.04 2.56 2.71 2dlqA16 MET 114 HE3 0.01 -0.05 0.06 -0.04 2.10 2.08 2dlqA16 ILE 115 H -0.03 0.35 -0.24 -0.55 8.25 7.78 2dlqA16 ILE 115 HA -0.01 0.17 0.39 -0.75 4.18 3.98 2dlqA16 ILE 115 HB -0.03 -0.01 0.12 -0.04 1.89 1.93 2dlqA16 ILE 115 HG12 -0.02 -0.01 -0.01 -0.04 1.49 1.41 2dlqA16 ILE 115 HG13 -0.02 0.03 0.01 -0.04 1.21 1.19 2dlqA16 ILE 115 HG23 -0.02 -0.01 -0.03 -0.04 0.93 0.83 2dlqA16 ILE 115 HD13 -0.03 -0.07 -0.18 -0.04 0.88 0.56 2dlqA16 LYS 116 H -0.08 0.40 -0.24 -0.55 8.42 7.94 2dlqA16 LYS 116 HA -0.05 0.12 0.65 -0.75 4.32 4.29 2dlqA16 LYS 116 HB2 -0.06 0.05 0.17 -0.04 1.87 1.99 2dlqA16 LYS 116 HB3 -0.05 -0.03 -0.02 -0.04 1.79 1.64 2dlqA16 LYS 116 HG2 -0.01 -0.06 -0.02 -0.04 1.46 1.32 2dlqA16 LYS 116 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.40 2dlqA16 LYS 116 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 2dlqA16 LYS 116 HD3 -0.01 -0.09 -0.09 -0.04 1.68 1.45 2dlqA16 LYS 116 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.91 2dlqA16 LYS 116 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.85 2dlqA16 LEU 117 H -0.26 0.44 0.10 -0.55 8.37 8.11 2dlqA16 LEU 117 HA -0.17 0.09 0.58 -0.75 4.35 4.10 2dlqA16 LEU 117 HB2 -0.88 -0.01 0.19 -0.04 1.64 0.90 2dlqA16 LEU 117 HB3 -0.39 -0.04 0.07 -0.04 1.64 1.24 2dlqA16 LEU 117 HG -0.43 0.15 0.22 -0.04 1.64 1.53 2dlqA16 LEU 117 HD13 -0.10 -0.03 0.03 -0.04 0.93 0.79 2dlqA16 LEU 117 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 2dlqA16 HIS 118 H -0.36 0.14 0.04 -0.55 8.41 7.69 2dlqA16 HIS 118 HA -0.05 0.12 0.61 -0.75 4.63 4.56 2dlqA16 HIS 118 HB2 -0.06 0.08 0.25 -0.04 3.26 3.50 2dlqA16 HIS 118 HB3 -0.03 -0.02 0.17 -0.04 3.20 3.28 2dlqA16 HIS 118 HD2 0.04 -0.04 0.04 -0.04 6.97 6.96 2dlqA16 HIS 118 HE1 0.04 0.05 -0.07 -0.04 7.75 7.73 2dlqA16 SER 119 H -0.04 0.16 -1.25 -0.55 8.46 6.79 2dlqA16 SER 119 HA -0.01 0.07 0.32 -0.75 4.49 4.12 2dlqA16 SER 119 HB2 -0.03 0.19 0.02 -0.04 3.95 4.09 2dlqA16 SER 119 HB3 -0.01 -0.15 0.06 -0.04 3.93 3.78 2dlqA16 GLY 120 H 0.01 0.09 -0.17 -0.55 8.43 7.81 2dlqA16 GLY 120 HA2 0.01 0.20 0.90 -0.51 4.01 4.61 2dlqA16 GLY 120 HA3 0.00 -0.03 0.27 -0.51 4.01 3.75 2dlqA16 PRO 121 HA 0.00 0.05 0.45 -0.51 4.44 4.42 2dlqA16 PRO 121 HB2 -0.00 -0.01 -0.05 -0.04 2.28 2.18 2dlqA16 PRO 121 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 2dlqA16 PRO 121 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 2dlqA16 PRO 121 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 2dlqA16 PRO 121 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 2dlqA16 PRO 121 HD3 0.00 0.16 0.19 -0.04 3.65 3.96 2dlqA16 SER 122 H 0.00 0.19 0.14 -0.55 8.46 8.25 2dlqA16 SER 122 HA 0.00 0.11 0.70 -0.75 4.49 4.54 2dlqA16 SER 122 HB2 0.00 -0.04 0.03 -0.04 3.95 3.89 2dlqA16 SER 122 HB3 0.01 0.17 -0.21 -0.04 3.93 3.86 2dlqA16 SER 123 H -0.00 0.23 0.02 -0.55 8.46 8.16 2dlqA16 SER 123 HA -0.01 0.21 0.76 -0.75 4.49 4.69 2dlqA16 SER 123 HB2 -0.00 0.03 0.14 -0.04 3.95 4.07 2dlqA16 SER 123 HB3 -0.00 0.02 0.18 -0.04 3.93 4.09 2dlqA16 GLY 124 H -0.01 0.19 -0.66 -0.55 8.43 7.41 2dlqA16 GLY 124 HA2 -0.02 0.04 0.11 -0.51 4.01 3.64 2dlqA16 GLY 124 HA3 -0.02 0.07 0.11 -0.51 4.01 3.66