============================================================================= 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 1.057 -6.912 4.993 -99.200 -91.000 PHE 17 1.000 -0.821 4.105 9.446 -99.200 -91.000 TYR 21 0.840 -0.320 11.146 16.523 -99.200 -91.000 TYR 22 0.840 -0.050 11.200 11.523 -99.200 -91.000 HIS 26 0.900 -3.829 1.226 11.302 -99.200 -91.000 HIS 30 0.900 -5.134 -3.869 12.590 -99.200 -91.000 PHE 36 1.000 -20.287 -11.411 12.985 -99.200 -91.000 TYR 45 0.840 -12.792 -7.901 7.385 -99.200 -91.000 PHE 46 1.000 -18.734 -1.628 13.301 -99.200 -91.000 HIS 54 0.900 -10.175 -11.293 4.100 -99.200 -91.000 PHE 67 1.000 4.542 -7.015 -12.530 -99.200 -91.000 PHE 76 1.000 12.304 -5.525 -13.098 -99.200 -91.000 HIS 85 0.900 15.670 -2.941 -14.890 -99.200 -91.000 HIS 89 0.900 17.257 -2.069 -20.095 -99.200 -91.000 TYR 95 0.840 4.558 11.898 -17.820 -99.200 -91.000 PHE 104 1.000 5.963 10.467 -10.002 -99.200 -91.000 HIS 113 0.900 4.900 12.845 -6.133 -99.200 -91.000 HIS 118 0.900 5.313 17.335 -3.851 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlqA5 GLY 1 HA2 -0.01 -0.11 0.20 -0.51 4.01 3.59 2dlqA5 GLY 1 HA3 -0.01 -0.02 0.15 -0.51 4.01 3.63 2dlqA5 SER 2 H -0.01 0.16 0.03 -0.55 8.46 8.09 2dlqA5 SER 2 HA -0.03 0.02 0.51 -0.75 4.49 4.24 2dlqA5 SER 2 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.93 2dlqA5 SER 2 HB3 0.00 0.20 -0.28 -0.04 3.93 3.81 2dlqA5 SER 3 H -0.05 0.11 0.12 -0.55 8.46 8.10 2dlqA5 SER 3 HA -0.02 0.16 0.67 -0.75 4.49 4.54 2dlqA5 SER 3 HB2 -0.03 -0.01 0.14 -0.04 3.95 4.01 2dlqA5 SER 3 HB3 -0.03 0.04 0.06 -0.04 3.93 3.96 2dlqA5 GLY 4 H -0.02 0.20 0.10 -0.55 8.43 8.16 2dlqA5 GLY 4 HA2 -0.05 0.04 0.39 -0.51 4.01 3.87 2dlqA5 GLY 4 HA3 -0.03 0.04 0.40 -0.51 4.01 3.91 2dlqA5 SER 5 H -0.00 0.15 0.15 -0.55 8.46 8.21 2dlqA5 SER 5 HA 0.02 0.20 0.94 -0.75 4.49 4.89 2dlqA5 SER 5 HB2 0.01 0.00 0.02 -0.04 3.95 3.94 2dlqA5 SER 5 HB3 0.01 0.05 0.03 -0.04 3.93 3.98 2dlqA5 SER 6 H 0.02 0.21 0.17 -0.55 8.46 8.31 2dlqA5 SER 6 HA 0.02 0.16 0.93 -0.75 4.49 4.85 2dlqA5 SER 6 HB2 0.02 0.01 0.04 -0.04 3.95 3.98 2dlqA5 SER 6 HB3 0.02 0.02 -0.12 -0.04 3.93 3.81 2dlqA5 GLY 7 H 0.03 0.24 0.18 -0.55 8.43 8.34 2dlqA5 GLY 7 HA2 0.06 0.01 0.35 -0.51 4.01 3.92 2dlqA5 GLY 7 HA3 0.07 0.30 0.58 -0.51 4.01 4.46 2dlqA5 VAL 8 H 0.10 0.11 -0.01 -0.55 8.24 7.90 2dlqA5 VAL 8 HA 0.06 0.13 0.46 -0.75 4.13 4.03 2dlqA5 VAL 8 HB 0.07 0.02 0.08 -0.04 2.12 2.25 2dlqA5 VAL 8 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.92 2dlqA5 VAL 8 HG23 0.13 -0.05 -0.24 -0.04 0.95 0.76 2dlqA5 GLU 9 H 0.09 0.21 0.14 -0.55 8.60 8.49 2dlqA5 GLU 9 HA 0.14 0.13 0.57 -0.75 4.29 4.38 2dlqA5 GLU 9 HB2 0.07 0.11 -0.25 -0.04 2.09 1.98 2dlqA5 GLU 9 HB3 0.08 -0.01 -0.08 -0.04 1.99 1.94 2dlqA5 GLU 9 HG2 0.13 -0.02 -0.45 -0.04 2.34 1.96 2dlqA5 GLU 9 HG3 0.12 -0.09 -0.32 -0.04 2.34 2.01 2dlqA5 CYS 10 H 0.16 0.31 -0.19 -0.55 8.50 8.22 2dlqA5 CYS 10 HA 0.13 0.23 0.76 -0.75 4.58 4.95 2dlqA5 CYS 10 HB2 0.25 0.16 0.09 -0.04 2.97 3.43 2dlqA5 CYS 10 HB3 0.20 -0.28 0.22 -0.04 2.97 3.07 2dlqA5 PRO 11 HA 0.10 0.11 0.33 -0.51 4.44 4.47 2dlqA5 PRO 11 HB2 0.02 0.07 0.10 -0.04 2.28 2.43 2dlqA5 PRO 11 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 2dlqA5 PRO 11 HG2 0.01 0.04 -0.01 -0.04 2.03 2.04 2dlqA5 PRO 11 HG3 0.03 0.06 0.07 -0.04 2.03 2.16 2dlqA5 PRO 11 HD2 0.07 0.04 0.26 -0.04 3.68 4.01 2dlqA5 PRO 11 HD3 0.07 0.36 0.28 -0.04 3.65 4.32 2dlqA5 THR 12 H 0.00 -0.14 -0.92 -0.55 8.28 6.67 2dlqA5 THR 12 HA -0.21 0.28 0.83 -0.75 4.39 4.53 2dlqA5 THR 12 HB -0.28 -0.10 0.07 -0.04 4.32 3.96 2dlqA5 THR 12 HG23 -1.06 0.03 -0.05 -0.04 1.22 0.10 2dlqA5 CYS 13 H 0.08 -0.01 0.04 -0.55 8.50 8.06 2dlqA5 CYS 13 HA -0.11 0.29 0.84 -0.75 4.58 4.85 2dlqA5 CYS 13 HB2 0.10 0.04 0.14 -0.04 2.97 3.21 2dlqA5 CYS 13 HB3 0.18 0.05 -0.03 -0.04 2.97 3.13 2dlqA5 HIS 14 H -0.19 0.21 -0.15 -0.55 8.41 7.74 2dlqA5 HIS 14 HA 0.05 0.12 0.27 -0.75 4.63 4.32 2dlqA5 HIS 14 HB2 0.04 0.14 -0.11 -0.04 3.26 3.28 2dlqA5 HIS 14 HB3 0.03 -0.05 0.13 -0.04 3.20 3.27 2dlqA5 HIS 14 HD2 0.04 0.01 -0.16 -0.04 6.97 6.82 2dlqA5 HIS 14 HE1 0.02 0.02 -0.07 -0.04 7.75 7.69 2dlqA5 LYS 15 H 0.11 -0.06 -0.36 -0.55 8.42 7.55 2dlqA5 LYS 15 HA -0.06 0.18 0.79 -0.75 4.32 4.47 2dlqA5 LYS 15 HB2 -0.00 0.08 -0.03 -0.04 1.87 1.88 2dlqA5 LYS 15 HB3 -0.07 -0.11 0.08 -0.04 1.79 1.65 2dlqA5 LYS 15 HG2 -0.83 0.15 -0.17 -0.04 1.46 0.56 2dlqA5 LYS 15 HG3 -0.25 0.02 0.02 -0.04 1.46 1.22 2dlqA5 LYS 15 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.59 2dlqA5 LYS 15 HD3 -0.33 -0.04 -0.05 -0.04 1.68 1.22 2dlqA5 LYS 15 HE2 -0.32 0.03 -0.02 -0.04 2.99 2.64 2dlqA5 LYS 15 HE3 -0.10 0.01 -0.01 -0.04 2.99 2.84 2dlqA5 LYS 16 H -0.12 0.19 0.16 -0.55 8.42 8.11 2dlqA5 LYS 16 HA 0.11 0.09 0.62 -0.75 4.32 4.38 2dlqA5 LYS 16 HB2 -0.06 -0.06 0.05 -0.04 1.87 1.75 2dlqA5 LYS 16 HB3 0.01 0.11 0.01 -0.04 1.79 1.88 2dlqA5 LYS 16 HG2 0.05 -0.07 -0.03 -0.04 1.46 1.38 2dlqA5 LYS 16 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 2dlqA5 LYS 16 HD2 0.01 -0.06 -0.11 -0.04 1.69 1.49 2dlqA5 LYS 16 HD3 0.03 0.14 -0.17 -0.04 1.68 1.64 2dlqA5 LYS 16 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2dlqA5 LYS 16 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.86 2dlqA5 PHE 17 H 0.21 0.40 0.07 -0.55 8.34 8.47 2dlqA5 PHE 17 HA -0.00 0.22 0.75 -0.75 4.62 4.83 2dlqA5 PHE 17 HB2 0.05 0.00 -0.08 -0.04 3.15 3.08 2dlqA5 PHE 17 HB3 0.14 -0.19 0.10 -0.04 3.06 3.07 2dlqA5 PHE 17 HD2 -0.03 -0.08 -0.23 -0.04 7.28 6.90 2dlqA5 PHE 17 HE2 -0.26 0.03 -0.07 -0.04 7.38 7.04 2dlqA5 PHE 17 HZ -1.36 -0.02 -0.07 -0.04 7.32 5.83 2dlqA5 LEU 18 H 0.33 0.12 0.16 -0.55 8.37 8.44 2dlqA5 LEU 18 HA 0.12 0.22 0.61 -0.75 4.35 4.55 2dlqA5 LEU 18 HB2 0.47 -0.11 0.17 -0.04 1.64 2.14 2dlqA5 LEU 18 HB3 0.19 0.06 0.09 -0.04 1.64 1.93 2dlqA5 LEU 18 HG 0.06 -0.04 0.07 -0.04 1.64 1.68 2dlqA5 LEU 18 HD13 0.06 0.01 0.05 -0.04 0.93 1.02 2dlqA5 LEU 18 HD23 0.03 0.03 0.05 -0.04 0.89 0.96 2dlqA5 SER 19 H 0.37 0.05 0.08 -0.55 8.46 8.42 2dlqA5 SER 19 HA 0.08 0.28 0.76 -0.75 4.49 4.85 2dlqA5 SER 19 HB2 -0.09 -0.09 0.03 -0.04 3.95 3.75 2dlqA5 SER 19 HB3 -0.01 -0.09 0.19 -0.04 3.93 3.98 2dlqA5 LYS 20 H 0.01 0.25 0.16 -0.55 8.42 8.29 2dlqA5 LYS 20 HA -0.02 0.11 0.47 -0.75 4.32 4.12 2dlqA5 LYS 20 HB2 0.00 0.01 0.17 -0.04 1.87 2.01 2dlqA5 LYS 20 HB3 -0.01 0.06 0.02 -0.04 1.79 1.82 2dlqA5 LYS 20 HG2 0.00 0.09 0.05 -0.04 1.46 1.56 2dlqA5 LYS 20 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 2dlqA5 LYS 20 HD2 0.02 0.07 0.01 -0.04 1.69 1.75 2dlqA5 LYS 20 HD3 0.02 -0.20 0.05 -0.04 1.68 1.51 2dlqA5 LYS 20 HE2 0.01 -0.06 0.10 -0.04 2.99 3.00 2dlqA5 LYS 20 HE3 0.01 0.05 0.05 -0.04 2.99 3.06 2dlqA5 TYR 21 H 0.01 0.10 -0.07 -0.55 8.29 7.78 2dlqA5 TYR 21 HA -0.12 0.12 0.33 -0.75 4.56 4.14 2dlqA5 TYR 21 HB2 -0.19 0.08 0.10 -0.04 3.06 3.01 2dlqA5 TYR 21 HB3 -0.44 -0.09 0.10 -0.04 2.98 2.50 2dlqA5 TYR 21 HD2 -0.70 -0.05 -0.03 -0.04 7.15 6.33 2dlqA5 TYR 21 HE2 0.10 0.04 -0.04 -0.04 6.85 6.91 2dlqA5 TYR 22 H -0.27 0.05 -0.19 -0.55 8.29 7.34 2dlqA5 TYR 22 HA -0.38 0.10 0.33 -0.75 4.56 3.85 2dlqA5 TYR 22 HB2 0.09 -0.03 0.07 -0.04 3.06 3.14 2dlqA5 TYR 22 HB3 0.15 0.09 0.05 -0.04 2.98 3.22 2dlqA5 TYR 22 HD2 0.13 -0.12 0.07 -0.04 7.15 7.19 2dlqA5 TYR 22 HE2 0.22 0.05 0.02 -0.04 6.85 7.10 2dlqA5 LEU 23 H -0.20 0.16 -0.56 -0.55 8.37 7.22 2dlqA5 LEU 23 HA -1.12 0.06 0.44 -0.75 4.35 2.97 2dlqA5 LEU 23 HB2 -0.28 -0.02 0.03 -0.04 1.64 1.33 2dlqA5 LEU 23 HB3 -0.15 0.11 0.28 -0.04 1.64 1.84 2dlqA5 LEU 23 HG -0.10 0.03 -0.26 -0.04 1.64 1.26 2dlqA5 LEU 23 HD13 -0.14 -0.00 -0.13 -0.04 0.93 0.62 2dlqA5 LEU 23 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2dlqA5 LYS 24 H -0.16 0.72 0.18 -0.55 8.42 8.61 2dlqA5 LYS 24 HA -0.08 -0.01 0.35 -0.75 4.32 3.83 2dlqA5 LYS 24 HB2 -0.06 0.00 0.05 -0.04 1.87 1.82 2dlqA5 LYS 24 HB3 -0.06 -0.05 0.10 -0.04 1.79 1.74 2dlqA5 LYS 24 HG2 -0.13 0.01 0.16 -0.04 1.46 1.46 2dlqA5 LYS 24 HG3 -0.18 0.09 -0.06 -0.04 1.46 1.26 2dlqA5 LYS 24 HD2 -0.03 0.02 -0.06 -0.04 1.69 1.58 2dlqA5 LYS 24 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.53 2dlqA5 LYS 24 HE2 0.18 -0.15 0.01 -0.04 2.99 3.00 2dlqA5 LYS 24 HE3 -0.03 0.06 -0.02 -0.04 2.99 2.95 2dlqA5 VAL 25 H -0.27 0.44 -0.56 -0.55 8.24 7.30 2dlqA5 VAL 25 HA -0.14 0.05 0.50 -0.75 4.13 3.78 2dlqA5 VAL 25 HB -0.31 0.07 0.06 -0.04 2.12 1.91 2dlqA5 VAL 25 HG13 -0.11 -0.01 -0.04 -0.04 0.97 0.76 2dlqA5 VAL 25 HG23 -0.51 -0.01 -0.03 -0.04 0.95 0.36 2dlqA5 HIS 26 H -0.17 0.41 -0.02 -0.55 8.41 8.08 2dlqA5 HIS 26 HA -0.11 0.03 0.52 -0.75 4.63 4.31 2dlqA5 HIS 26 HB2 -0.06 -0.03 0.13 -0.04 3.26 3.26 2dlqA5 HIS 26 HB3 -0.61 0.07 0.34 -0.04 3.20 2.96 2dlqA5 HIS 26 HD2 -0.04 -0.04 -0.09 -0.04 6.97 6.75 2dlqA5 HIS 26 HE1 0.04 0.00 -0.04 -0.04 7.75 7.71 2dlqA5 ASN 27 H -0.03 0.71 0.05 -0.55 8.53 8.72 2dlqA5 ASN 27 HA -0.02 -0.06 0.32 -0.75 4.76 4.24 2dlqA5 ASN 27 HB2 0.07 -0.08 0.04 -0.04 2.88 2.87 2dlqA5 ASN 27 HB3 -0.03 0.12 0.05 -0.04 2.79 2.89 2dlqA5 ASN 27 HD21 -0.02 0.09 -0.13 -0.04 7.03 6.93 2dlqA5 ASN 27 HD22 -0.00 -0.02 -0.12 -0.04 7.74 7.57 2dlqA5 ARG 28 H -0.11 0.28 -0.52 -0.55 8.46 7.56 2dlqA5 ARG 28 HA -0.06 -0.04 0.33 -0.75 4.34 3.82 2dlqA5 ARG 28 HB2 -0.10 0.21 0.12 -0.04 1.90 2.09 2dlqA5 ARG 28 HB3 -0.06 -0.02 0.02 -0.04 1.80 1.70 2dlqA5 ARG 28 HG2 -0.05 -0.08 0.08 -0.04 1.67 1.57 2dlqA5 ARG 28 HG3 -0.08 0.30 0.20 -0.04 1.67 2.05 2dlqA5 ARG 28 HD2 -0.06 -0.07 0.03 -0.04 3.22 3.08 2dlqA5 ARG 28 HD3 -0.07 0.05 0.10 -0.04 3.22 3.27 2dlqA5 LYS 29 H -0.21 0.33 -0.21 -0.55 8.42 7.78 2dlqA5 LYS 29 HA -0.12 -0.03 0.32 -0.75 4.32 3.74 2dlqA5 LYS 29 HB2 -0.48 0.16 0.14 -0.04 1.87 1.65 2dlqA5 LYS 29 HB3 -0.26 -0.07 -0.03 -0.04 1.79 1.38 2dlqA5 LYS 29 HG2 -0.16 -0.09 0.06 -0.04 1.46 1.23 2dlqA5 LYS 29 HG3 -0.12 -0.04 0.08 -0.04 1.46 1.33 2dlqA5 LYS 29 HD2 -0.14 -0.03 0.14 -0.04 1.69 1.61 2dlqA5 LYS 29 HD3 -0.23 0.16 0.27 -0.04 1.68 1.85 2dlqA5 LYS 29 HE2 -0.06 0.03 0.00 -0.04 2.99 2.92 2dlqA5 LYS 29 HE3 -0.06 -0.07 0.04 -0.04 2.99 2.86 2dlqA5 HIS 30 H -0.34 0.28 -0.22 -0.55 8.41 7.58 2dlqA5 HIS 30 HA -0.10 -0.08 0.35 -0.75 4.63 4.05 2dlqA5 HIS 30 HB2 -0.10 0.23 0.20 -0.04 3.26 3.55 2dlqA5 HIS 30 HB3 -0.07 -0.06 -0.01 -0.04 3.20 3.01 2dlqA5 HIS 30 HD2 -0.03 -0.06 0.03 -0.04 6.97 6.87 2dlqA5 HIS 30 HE1 -0.05 0.01 -0.07 -0.04 7.75 7.60 2dlqA5 THR 31 H 0.02 0.25 -0.06 -0.55 8.28 7.94 2dlqA5 THR 31 HA 0.01 -0.03 0.58 -0.75 4.39 4.19 2dlqA5 THR 31 HB 0.00 -0.08 0.05 -0.04 4.32 4.25 2dlqA5 THR 31 HG23 -0.02 0.00 0.07 -0.04 1.22 1.23 2dlqA5 GLY 32 H -0.01 0.11 0.09 -0.55 8.43 8.08 2dlqA5 GLY 32 HA2 -0.01 -0.05 0.32 -0.51 4.01 3.76 2dlqA5 GLY 32 HA3 -0.01 0.16 0.66 -0.51 4.01 4.30 2dlqA5 GLU 33 H -0.00 0.32 0.13 -0.55 8.60 8.51 2dlqA5 GLU 33 HA -0.02 0.14 0.78 -0.75 4.29 4.44 2dlqA5 GLU 33 HB2 -0.01 -0.03 -0.02 -0.04 2.09 1.98 2dlqA5 GLU 33 HB3 -0.03 -0.00 -0.04 -0.04 1.99 1.88 2dlqA5 GLU 33 HG2 -0.03 0.03 0.11 -0.04 2.34 2.41 2dlqA5 GLU 33 HG3 -0.02 0.03 -0.26 -0.04 2.34 2.05 2dlqA5 LYS 34 H -0.04 0.24 0.15 -0.55 8.42 8.21 2dlqA5 LYS 34 HA -0.02 0.15 0.69 -0.75 4.32 4.38 2dlqA5 LYS 34 HB2 0.02 -0.04 0.13 -0.04 1.87 1.94 2dlqA5 LYS 34 HB3 0.00 0.07 -0.25 -0.04 1.79 1.57 2dlqA5 LYS 34 HG2 -0.03 -0.02 -0.33 -0.04 1.46 1.04 2dlqA5 LYS 34 HG3 0.02 0.01 -0.03 -0.04 1.46 1.41 2dlqA5 LYS 34 HD2 -0.01 0.03 -0.09 -0.04 1.69 1.59 2dlqA5 LYS 34 HD3 -0.02 -0.14 0.00 -0.04 1.68 1.48 2dlqA5 LYS 34 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 2dlqA5 LYS 34 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 2dlqA5 PRO 35 HA -0.40 0.06 0.49 -0.51 4.44 4.07 2dlqA5 PRO 35 HB2 -0.75 -0.05 -0.00 -0.04 2.28 1.44 2dlqA5 PRO 35 HB3 -0.34 -0.01 0.15 -0.04 2.02 1.77 2dlqA5 PRO 35 HG2 0.10 0.09 0.15 -0.04 2.03 2.33 2dlqA5 PRO 35 HG3 -0.25 0.19 0.26 -0.04 2.03 2.18 2dlqA5 PRO 35 HD2 -0.01 0.22 0.28 -0.04 3.68 4.13 2dlqA5 PRO 35 HD3 -0.15 0.08 0.20 -0.04 3.65 3.74 2dlqA5 PHE 36 H 0.03 0.30 0.05 -0.55 8.34 8.16 2dlqA5 PHE 36 HA 0.01 0.22 0.69 -0.75 4.62 4.78 2dlqA5 PHE 36 HB2 0.04 -0.02 -0.12 -0.04 3.15 3.01 2dlqA5 PHE 36 HB3 0.02 -0.03 0.11 -0.04 3.06 3.12 2dlqA5 PHE 36 HD2 -0.01 0.04 -0.15 -0.04 7.28 7.12 2dlqA5 PHE 36 HE2 -0.04 -0.01 -0.01 -0.04 7.38 7.27 2dlqA5 PHE 36 HZ -0.03 -0.01 -0.00 -0.04 7.32 7.23 2dlqA5 GLU 37 H 0.23 0.26 0.13 -0.55 8.60 8.67 2dlqA5 GLU 37 HA 0.18 0.24 0.45 -0.75 4.29 4.40 2dlqA5 GLU 37 HB2 0.06 0.14 -0.33 -0.04 2.09 1.92 2dlqA5 GLU 37 HB3 0.07 -0.00 -0.26 -0.04 1.99 1.75 2dlqA5 GLU 37 HG2 0.06 0.03 -0.40 -0.04 2.34 1.98 2dlqA5 GLU 37 HG3 0.05 -0.11 -0.94 -0.04 2.34 1.31 2dlqA5 CYS 38 H 0.13 0.45 0.13 -0.55 8.50 8.65 2dlqA5 CYS 38 HA 0.10 0.21 0.56 -0.75 4.58 4.69 2dlqA5 CYS 38 HB2 0.11 0.23 0.24 -0.04 2.97 3.51 2dlqA5 CYS 38 HB3 0.11 -0.52 0.39 -0.04 2.97 2.91 2dlqA5 PRO 39 HA 0.05 0.12 0.31 -0.51 4.44 4.41 2dlqA5 PRO 39 HB2 0.03 0.05 0.07 -0.04 2.28 2.39 2dlqA5 PRO 39 HB3 0.04 0.04 0.11 -0.04 2.02 2.18 2dlqA5 PRO 39 HG2 0.04 0.03 0.01 -0.04 2.03 2.07 2dlqA5 PRO 39 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 2dlqA5 PRO 39 HD2 0.06 0.02 0.26 -0.04 3.68 3.98 2dlqA5 PRO 39 HD3 0.06 0.40 0.37 -0.04 3.65 4.44 2dlqA5 LYS 40 H 0.08 -0.16 -0.73 -0.55 8.42 7.05 2dlqA5 LYS 40 HA 0.04 0.24 0.79 -0.75 4.32 4.64 2dlqA5 LYS 40 HB2 0.09 -0.11 0.07 -0.04 1.87 1.88 2dlqA5 LYS 40 HB3 0.05 0.07 0.01 -0.04 1.79 1.88 2dlqA5 LYS 40 HG2 0.04 -0.08 -0.17 -0.04 1.46 1.21 2dlqA5 LYS 40 HG3 0.04 0.05 -0.01 -0.04 1.46 1.50 2dlqA5 LYS 40 HD2 0.03 0.05 0.01 -0.04 1.69 1.73 2dlqA5 LYS 40 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2dlqA5 LYS 40 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 2dlqA5 LYS 40 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2dlqA5 CYS 41 H 0.10 -0.16 0.03 -0.55 8.50 7.92 2dlqA5 CYS 41 HA 0.05 0.28 0.96 -0.75 4.58 5.12 2dlqA5 CYS 41 HB2 0.08 0.09 0.05 -0.04 2.97 3.14 2dlqA5 CYS 41 HB3 0.12 -0.10 0.07 -0.04 2.97 3.01 2dlqA5 GLY 42 H 0.07 -0.17 0.28 -0.55 8.43 8.07 2dlqA5 GLY 42 HA2 0.04 0.10 0.24 -0.51 4.01 3.88 2dlqA5 GLY 42 HA3 0.02 0.24 0.91 -0.51 4.01 4.67 2dlqA5 LYS 43 H 0.04 -0.11 0.25 -0.55 8.42 8.05 2dlqA5 LYS 43 HA -0.07 0.21 0.82 -0.75 4.32 4.52 2dlqA5 LYS 43 HB2 -0.06 -0.05 0.10 -0.04 1.87 1.82 2dlqA5 LYS 43 HB3 -0.08 -0.04 0.14 -0.04 1.79 1.77 2dlqA5 LYS 43 HG2 -0.15 0.03 0.06 -0.04 1.46 1.36 2dlqA5 LYS 43 HG3 -0.13 0.00 0.00 -0.04 1.46 1.29 2dlqA5 LYS 43 HD2 -0.64 -0.09 -0.04 -0.04 1.69 0.89 2dlqA5 LYS 43 HD3 -0.76 0.26 -0.26 -0.04 1.68 0.87 2dlqA5 LYS 43 HE2 -0.15 -0.03 0.01 -0.04 2.99 2.78 2dlqA5 LYS 43 HE3 -0.15 -0.06 -0.02 -0.04 2.99 2.72 2dlqA5 CYS 44 H -0.07 0.19 0.19 -0.55 8.50 8.26 2dlqA5 CYS 44 HA 0.06 0.18 0.59 -0.75 4.58 4.65 2dlqA5 CYS 44 HB2 0.01 0.02 0.07 -0.04 2.97 3.03 2dlqA5 CYS 44 HB3 -0.00 0.03 0.09 -0.04 2.97 3.05 2dlqA5 TYR 45 H 0.16 0.46 0.21 -0.55 8.29 8.57 2dlqA5 TYR 45 HA 0.09 0.12 0.72 -0.75 4.56 4.73 2dlqA5 TYR 45 HB2 0.08 -0.02 -0.13 -0.04 3.06 2.95 2dlqA5 TYR 45 HB3 0.09 -0.02 -0.02 -0.04 2.98 2.99 2dlqA5 TYR 45 HD2 0.01 -0.02 -0.12 -0.04 7.15 6.98 2dlqA5 TYR 45 HE2 -0.23 -0.05 -0.03 -0.04 6.85 6.50 2dlqA5 PHE 46 H 0.34 0.14 0.15 -0.55 8.34 8.42 2dlqA5 PHE 46 HA 0.09 0.16 0.57 -0.75 4.62 4.68 2dlqA5 PHE 46 HB2 0.05 0.06 0.14 -0.04 3.15 3.35 2dlqA5 PHE 46 HB3 0.08 -0.07 0.11 -0.04 3.06 3.14 2dlqA5 PHE 46 HD2 0.04 -0.00 -0.04 -0.04 7.28 7.23 2dlqA5 PHE 46 HE2 0.02 0.01 0.01 -0.04 7.38 7.37 2dlqA5 PHE 46 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 2dlqA5 ARG 47 H 0.30 0.04 0.02 -0.55 8.46 8.27 2dlqA5 ARG 47 HA 0.11 0.28 0.93 -0.75 4.34 4.90 2dlqA5 ARG 47 HB2 0.14 -0.04 0.07 -0.04 1.90 2.03 2dlqA5 ARG 47 HB3 0.07 -0.10 0.06 -0.04 1.80 1.78 2dlqA5 ARG 47 HG2 0.15 0.04 0.01 -0.04 1.67 1.82 2dlqA5 ARG 47 HG3 0.23 0.15 -0.14 -0.04 1.67 1.87 2dlqA5 ARG 47 HD2 0.48 -0.09 -0.09 -0.04 3.22 3.49 2dlqA5 ARG 47 HD3 0.19 -0.02 0.01 -0.04 3.22 3.36 2dlqA5 LYS 48 H -0.05 0.22 0.13 -0.55 8.42 8.17 2dlqA5 LYS 48 HA -0.36 0.15 0.42 -0.75 4.32 3.78 2dlqA5 LYS 48 HB2 -1.10 0.10 0.09 -0.04 1.87 0.92 2dlqA5 LYS 48 HB3 -0.32 -0.04 0.13 -0.04 1.79 1.52 2dlqA5 LYS 48 HG2 -0.33 -0.00 -0.17 -0.04 1.46 0.92 2dlqA5 LYS 48 HG3 -0.63 -0.00 0.02 -0.04 1.46 0.80 2dlqA5 LYS 48 HD2 -1.22 0.05 0.00 -0.04 1.69 0.48 2dlqA5 LYS 48 HD3 -0.35 0.00 -0.00 -0.04 1.68 1.29 2dlqA5 LYS 48 HE2 -0.17 0.04 -0.00 -0.04 2.99 2.82 2dlqA5 LYS 48 HE3 -0.21 -0.01 -0.02 -0.04 2.99 2.71 2dlqA5 GLU 49 H -0.10 0.11 0.00 -0.55 8.60 8.07 2dlqA5 GLU 49 HA -0.10 0.11 0.34 -0.75 4.29 3.89 2dlqA5 GLU 49 HB2 -0.03 -0.07 0.07 -0.04 2.09 2.02 2dlqA5 GLU 49 HB3 -0.04 0.09 -0.01 -0.04 1.99 1.99 2dlqA5 GLU 49 HG2 -0.06 0.06 0.05 -0.04 2.34 2.35 2dlqA5 GLU 49 HG3 -0.05 -0.07 0.10 -0.04 2.34 2.29 2dlqA5 ASN 50 H -0.04 0.03 -0.34 -0.55 8.53 7.64 2dlqA5 ASN 50 HA -0.07 0.07 0.33 -0.75 4.76 4.33 2dlqA5 ASN 50 HB2 0.02 0.02 0.04 -0.04 2.88 2.92 2dlqA5 ASN 50 HB3 -0.04 0.07 -0.03 -0.04 2.79 2.75 2dlqA5 ASN 50 HD21 0.17 0.02 0.03 -0.04 7.03 7.20 2dlqA5 ASN 50 HD22 0.09 0.04 0.02 -0.04 7.74 7.84 2dlqA5 LEU 51 H -0.24 0.27 -0.36 -0.55 8.37 7.49 2dlqA5 LEU 51 HA -0.98 0.02 0.34 -0.75 4.35 2.98 2dlqA5 LEU 51 HB2 -0.15 0.00 0.01 -0.04 1.64 1.45 2dlqA5 LEU 51 HB3 -0.17 0.18 0.17 -0.04 1.64 1.78 2dlqA5 LEU 51 HG -0.07 0.02 -0.36 -0.04 1.64 1.19 2dlqA5 LEU 51 HD13 0.01 -0.04 -0.15 -0.04 0.93 0.71 2dlqA5 LEU 51 HD23 0.05 -0.02 -0.16 -0.04 0.89 0.72 2dlqA5 LEU 52 H -0.16 0.54 -0.06 -0.55 8.37 8.15 2dlqA5 LEU 52 HA -0.06 -0.00 0.34 -0.75 4.35 3.87 2dlqA5 LEU 52 HB2 -0.09 0.13 0.14 -0.04 1.64 1.79 2dlqA5 LEU 52 HB3 -0.06 -0.02 0.01 -0.04 1.64 1.53 2dlqA5 LEU 52 HG -0.14 0.07 0.01 -0.04 1.64 1.54 2dlqA5 LEU 52 HD13 -0.10 -0.02 -0.05 -0.04 0.93 0.72 2dlqA5 LEU 52 HD23 -0.07 -0.00 0.01 -0.04 0.89 0.79 2dlqA5 GLU 53 H -0.09 0.43 -0.36 -0.55 8.60 8.03 2dlqA5 GLU 53 HA -0.04 0.02 0.43 -0.75 4.29 3.95 2dlqA5 GLU 53 HB2 -0.05 0.15 0.23 -0.04 2.09 2.38 2dlqA5 GLU 53 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 2dlqA5 GLU 53 HG2 -0.03 -0.03 0.00 -0.04 2.34 2.24 2dlqA5 GLU 53 HG3 -0.05 0.28 0.02 -0.04 2.34 2.55 2dlqA5 HIS 54 H -0.04 0.56 0.11 -0.55 8.41 8.49 2dlqA5 HIS 54 HA -0.01 -0.07 0.40 -0.75 4.63 4.21 2dlqA5 HIS 54 HB2 0.02 -0.06 0.14 -0.04 3.26 3.32 2dlqA5 HIS 54 HB3 -0.27 0.10 0.22 -0.04 3.20 3.22 2dlqA5 HIS 54 HD2 0.16 -0.08 0.02 -0.04 6.97 7.03 2dlqA5 HIS 54 HE1 0.09 -0.22 0.07 -0.04 7.75 7.64 2dlqA5 GLU 55 H 0.06 0.47 -0.39 -0.55 8.60 8.20 2dlqA5 GLU 55 HA -0.04 -0.08 0.28 -0.75 4.29 3.69 2dlqA5 GLU 55 HB2 -0.01 0.36 0.13 -0.04 2.09 2.53 2dlqA5 GLU 55 HB3 -0.00 -0.05 -0.02 -0.04 1.99 1.88 2dlqA5 GLU 55 HG2 0.09 -0.14 0.05 -0.04 2.34 2.30 2dlqA5 GLU 55 HG3 0.10 0.10 0.00 -0.04 2.34 2.50 2dlqA5 ALA 56 H -0.06 0.54 -0.23 -0.55 8.40 8.11 2dlqA5 ALA 56 HA -0.05 0.08 0.69 -0.75 4.34 4.31 2dlqA5 ALA 56 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40 2dlqA5 ARG 57 H -0.06 0.61 0.08 -0.55 8.46 8.54 2dlqA5 ARG 57 HA -0.03 -0.04 0.37 -0.75 4.34 3.89 2dlqA5 ARG 57 HB2 -0.02 -0.02 0.09 -0.04 1.90 1.90 2dlqA5 ARG 57 HB3 0.00 -0.05 -0.01 -0.04 1.80 1.70 2dlqA5 ARG 57 HG2 -0.02 0.10 -0.11 -0.04 1.67 1.61 2dlqA5 ARG 57 HG3 0.01 -0.08 -0.12 -0.04 1.67 1.44 2dlqA5 ARG 57 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 2dlqA5 ARG 57 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.11 2dlqA5 ASN 58 H -0.22 0.73 0.03 -0.55 8.53 8.51 2dlqA5 ASN 58 HA -0.08 0.06 0.40 -0.75 4.76 4.38 2dlqA5 ASN 58 HB2 -0.01 0.11 -0.26 -0.04 2.88 2.67 2dlqA5 ASN 58 HB3 -0.00 -0.09 -0.10 -0.04 2.79 2.56 2dlqA5 ASN 58 HD21 -0.01 0.14 0.15 -0.04 7.03 7.27 2dlqA5 ASN 58 HD22 0.02 -0.06 0.03 -0.04 7.74 7.68 2dlqA5 CYS 59 H -0.07 0.22 0.09 -0.55 8.50 8.19 2dlqA5 CYS 59 HA -0.04 0.08 0.62 -0.75 4.58 4.49 2dlqA5 CYS 59 HB2 -0.16 0.20 -0.26 -0.04 2.97 2.71 2dlqA5 CYS 59 HB3 -0.02 0.09 -0.10 -0.04 2.97 2.90 2dlqA5 MET 60 H 0.11 0.04 0.07 -0.55 8.47 8.15 2dlqA5 MET 60 HA 0.08 0.01 0.39 -0.75 4.52 4.25 2dlqA5 MET 60 HB2 0.08 -0.07 0.16 -0.04 2.15 2.27 2dlqA5 MET 60 HB3 0.05 0.05 0.10 -0.04 2.03 2.19 2dlqA5 MET 60 HG2 0.05 0.01 -0.08 -0.04 2.63 2.57 2dlqA5 MET 60 HG3 0.06 0.00 0.05 -0.04 2.56 2.63 2dlqA5 MET 60 HE3 0.03 -0.00 0.03 -0.04 2.10 2.11 2dlqA5 ASN 61 H 0.06 0.22 0.31 -0.55 8.53 8.56 2dlqA5 ASN 61 HA 0.03 0.08 0.47 -0.75 4.76 4.59 2dlqA5 ASN 61 HB2 0.01 -0.07 0.10 -0.04 2.88 2.89 2dlqA5 ASN 61 HB3 0.02 0.18 -0.37 -0.04 2.79 2.58 2dlqA5 ASN 61 HD21 0.03 0.61 0.07 -0.04 7.03 7.69 2dlqA5 ASN 61 HD22 0.03 -0.09 -0.04 -0.04 7.74 7.59 2dlqA5 ARG 62 H 0.02 0.20 0.07 -0.55 8.46 8.20 2dlqA5 ARG 62 HA 0.02 0.18 0.99 -0.75 4.34 4.77 2dlqA5 ARG 62 HB2 0.01 -0.02 0.13 -0.04 1.90 1.98 2dlqA5 ARG 62 HB3 0.01 0.04 0.01 -0.04 1.80 1.82 2dlqA5 ARG 62 HG2 0.01 -0.00 -0.02 -0.04 1.67 1.62 2dlqA5 ARG 62 HG3 0.02 0.05 0.01 -0.04 1.67 1.70 2dlqA5 ARG 62 HD2 0.03 0.03 -0.13 -0.04 3.22 3.11 2dlqA5 ARG 62 HD3 0.03 -0.18 -0.64 -0.04 3.22 2.39 2dlqA5 SER 63 H 0.02 0.20 0.05 -0.55 8.46 8.18 2dlqA5 SER 63 HA 0.01 0.03 0.46 -0.75 4.49 4.24 2dlqA5 SER 63 HB2 0.02 -0.02 0.08 -0.04 3.95 3.99 2dlqA5 SER 63 HB3 0.02 0.04 0.10 -0.04 3.93 4.06 2dlqA5 GLU 64 H 0.00 0.15 0.18 -0.55 8.60 8.39 2dlqA5 GLU 64 HA 0.01 0.22 0.83 -0.75 4.29 4.60 2dlqA5 GLU 64 HB2 -0.00 -0.02 0.18 -0.04 2.09 2.21 2dlqA5 GLU 64 HB3 0.00 0.08 0.02 -0.04 1.99 2.05 2dlqA5 GLU 64 HG2 -0.00 0.01 0.10 -0.04 2.34 2.40 2dlqA5 GLU 64 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 2dlqA5 GLN 65 H 0.01 0.13 -0.31 -0.55 8.47 7.76 2dlqA5 GLN 65 HA -0.05 0.13 0.86 -0.75 4.36 4.56 2dlqA5 GLN 65 HB2 -0.03 -0.06 0.05 -0.04 2.15 2.07 2dlqA5 GLN 65 HB3 -0.00 0.01 0.12 -0.04 2.02 2.11 2dlqA5 GLN 65 HG2 -0.27 0.03 -0.15 -0.04 2.40 1.97 2dlqA5 GLN 65 HG3 -0.14 0.03 0.05 -0.04 2.39 2.30 2dlqA5 GLN 65 HE21 -0.13 0.04 0.00 -0.04 6.97 6.84 2dlqA5 GLN 65 HE22 -0.07 -0.02 -0.00 -0.04 7.69 7.56 2dlqA5 VAL 66 H -0.05 0.17 0.16 -0.55 8.24 7.97 2dlqA5 VAL 66 HA 0.20 0.33 0.88 -0.75 4.13 4.78 2dlqA5 VAL 66 HB 0.09 -0.10 -0.09 -0.04 2.12 1.99 2dlqA5 VAL 66 HG13 0.04 0.00 -0.26 -0.04 0.97 0.71 2dlqA5 VAL 66 HG23 -0.00 0.00 -0.11 -0.04 0.95 0.81 2dlqA5 PHE 67 H 0.44 0.53 0.23 -0.55 8.34 8.99 2dlqA5 PHE 67 HA 0.07 0.19 0.92 -0.75 4.62 5.04 2dlqA5 PHE 67 HB2 0.18 0.01 0.04 -0.04 3.15 3.34 2dlqA5 PHE 67 HB3 0.07 -0.01 -0.03 -0.04 3.06 3.05 2dlqA5 PHE 67 HD2 0.04 0.17 -0.20 -0.04 7.28 7.25 2dlqA5 PHE 67 HE2 0.02 0.08 -0.10 -0.04 7.38 7.34 2dlqA5 PHE 67 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.22 2dlqA5 THR 68 H 0.17 0.17 0.14 -0.55 8.28 8.21 2dlqA5 THR 68 HA 0.17 0.54 1.00 -0.75 4.39 5.34 2dlqA5 THR 68 HB 0.07 -0.05 0.12 -0.04 4.32 4.42 2dlqA5 THR 68 HG23 0.06 0.10 -0.04 -0.04 1.22 1.30 2dlqA5 CYS 69 H 0.25 0.41 -0.04 -0.55 8.50 8.57 2dlqA5 CYS 69 HA 0.19 0.12 0.35 -0.75 4.58 4.49 2dlqA5 CYS 69 HB2 0.38 0.15 0.13 -0.04 2.97 3.58 2dlqA5 CYS 69 HB3 0.20 -0.33 0.18 -0.04 2.97 2.97 2dlqA5 SER 70 H 0.10 0.08 0.21 -0.55 8.46 8.30 2dlqA5 SER 70 HA 0.03 0.31 0.89 -0.75 4.49 4.97 2dlqA5 SER 70 HB2 0.04 0.03 0.01 -0.04 3.95 3.99 2dlqA5 SER 70 HB3 0.01 -0.01 0.05 -0.04 3.93 3.94 2dlqA5 VAL 71 H 0.01 -0.26 0.10 -0.55 8.24 7.55 2dlqA5 VAL 71 HA -0.12 0.33 0.96 -0.75 4.13 4.54 2dlqA5 VAL 71 HB -1.18 -0.11 0.11 -0.04 2.12 0.90 2dlqA5 VAL 71 HG13 -0.38 0.04 -0.03 -0.04 0.97 0.56 2dlqA5 VAL 71 HG23 -0.33 -0.01 -0.15 -0.04 0.95 0.42 2dlqA5 CYS 72 H 0.12 -0.14 0.15 -0.55 8.50 8.07 2dlqA5 CYS 72 HA 0.07 0.34 0.85 -0.75 4.58 5.08 2dlqA5 CYS 72 HB2 0.14 0.09 0.09 -0.04 2.97 3.24 2dlqA5 CYS 72 HB3 0.27 0.08 -0.02 -0.04 2.97 3.25 2dlqA5 GLN 73 H 0.09 -0.20 -0.20 -0.55 8.47 7.62 2dlqA5 GLN 73 HA 0.08 0.17 0.20 -0.75 4.36 4.06 2dlqA5 GLN 73 HB2 0.03 0.22 0.03 -0.04 2.15 2.38 2dlqA5 GLN 73 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 2dlqA5 GLN 73 HG2 0.03 -0.00 -0.56 -0.04 2.40 1.82 2dlqA5 GLN 73 HG3 0.02 0.02 -0.15 -0.04 2.39 2.24 2dlqA5 GLN 73 HE21 0.03 0.07 -0.01 -0.04 6.97 7.02 2dlqA5 GLN 73 HE22 0.03 -0.04 -0.05 -0.04 7.69 7.58 2dlqA5 GLU 74 H 0.13 -0.20 -0.18 -0.55 8.60 7.81 2dlqA5 GLU 74 HA -0.12 0.19 0.32 -0.75 4.29 3.93 2dlqA5 GLU 74 HB2 -0.06 -0.08 0.04 -0.04 2.09 1.96 2dlqA5 GLU 74 HB3 -0.69 -0.00 -0.07 -0.04 1.99 1.18 2dlqA5 GLU 74 HG2 -0.33 0.04 0.02 -0.04 2.34 2.03 2dlqA5 GLU 74 HG3 -0.68 0.02 0.11 -0.04 2.34 1.74 2dlqA5 THR 75 H -0.54 0.16 0.16 -0.55 8.28 7.51 2dlqA5 THR 75 HA -0.12 0.46 1.07 -0.75 4.39 5.05 2dlqA5 THR 75 HB -0.10 -0.03 -0.04 -0.04 4.32 4.11 2dlqA5 THR 75 HG23 -0.06 0.04 -0.09 -0.04 1.22 1.06 2dlqA5 PHE 76 H 0.18 0.55 0.23 -0.55 8.34 8.75 2dlqA5 PHE 76 HA -0.00 0.15 0.93 -0.75 4.62 4.94 2dlqA5 PHE 76 HB2 0.01 0.06 0.13 -0.04 3.15 3.30 2dlqA5 PHE 76 HB3 -0.06 -0.08 0.04 -0.04 3.06 2.92 2dlqA5 PHE 76 HD2 -0.02 0.09 -0.30 -0.04 7.28 7.01 2dlqA5 PHE 76 HE2 -0.21 -0.02 -0.19 -0.04 7.38 6.91 2dlqA5 PHE 76 HZ -1.38 -0.03 -0.09 -0.04 7.32 5.78 2dlqA5 ARG 77 H 0.09 0.20 0.12 -0.55 8.46 8.32 2dlqA5 ARG 77 HA 0.13 0.11 0.38 -0.75 4.34 4.21 2dlqA5 ARG 77 HB2 0.06 0.08 0.06 -0.04 1.90 2.06 2dlqA5 ARG 77 HB3 0.04 0.03 0.11 -0.04 1.80 1.94 2dlqA5 ARG 77 HG2 0.06 -0.10 -0.03 -0.04 1.67 1.56 2dlqA5 ARG 77 HG3 0.03 0.05 -0.02 -0.04 1.67 1.69 2dlqA5 ARG 77 HD2 0.02 0.07 0.07 -0.04 3.22 3.34 2dlqA5 ARG 77 HD3 0.07 -0.12 0.13 -0.04 3.22 3.25 2dlqA5 ARG 78 H 0.09 -0.03 -0.32 -0.55 8.46 7.65 2dlqA5 ARG 78 HA 0.11 0.33 0.89 -0.75 4.34 4.91 2dlqA5 ARG 78 HB2 -0.05 -0.10 -0.04 -0.04 1.90 1.67 2dlqA5 ARG 78 HB3 -0.08 -0.12 0.11 -0.04 1.80 1.66 2dlqA5 ARG 78 HG2 0.04 0.13 -0.07 -0.04 1.67 1.73 2dlqA5 ARG 78 HG3 0.04 -0.05 -0.33 -0.04 1.67 1.28 2dlqA5 ARG 78 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.11 2dlqA5 ARG 78 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 2dlqA5 ARG 79 H -0.46 0.18 0.12 -0.55 8.46 7.75 2dlqA5 ARG 79 HA -1.51 0.18 0.52 -0.75 4.34 2.78 2dlqA5 ARG 79 HB2 -0.76 0.12 0.07 -0.04 1.90 1.28 2dlqA5 ARG 79 HB3 -0.30 -0.07 0.17 -0.04 1.80 1.57 2dlqA5 ARG 79 HG2 -0.08 0.05 -0.03 -0.04 1.67 1.57 2dlqA5 ARG 79 HG3 -0.23 -0.05 -0.29 -0.04 1.67 1.06 2dlqA5 ARG 79 HD2 -0.09 -0.02 -0.06 -0.04 3.22 3.02 2dlqA5 ARG 79 HD3 -0.48 0.00 0.02 -0.04 3.22 2.72 2dlqA5 MET 80 H -0.22 0.15 0.07 -0.55 8.47 7.92 2dlqA5 MET 80 HA -0.13 0.05 0.34 -0.75 4.52 4.02 2dlqA5 MET 80 HB2 -0.08 0.04 0.13 -0.04 2.15 2.19 2dlqA5 MET 80 HB3 -0.09 -0.02 0.05 -0.04 2.03 1.93 2dlqA5 MET 80 HG2 -0.06 0.07 -0.04 -0.04 2.63 2.56 2dlqA5 MET 80 HG3 -0.09 0.01 -0.15 -0.04 2.56 2.28 2dlqA5 MET 80 HE3 -0.06 -0.02 0.03 -0.04 2.10 2.01 2dlqA5 GLU 81 H -0.14 0.04 -0.47 -0.55 8.60 7.48 2dlqA5 GLU 81 HA -0.05 0.10 0.28 -0.75 4.29 3.87 2dlqA5 GLU 81 HB2 0.03 0.08 -0.05 -0.04 2.09 2.11 2dlqA5 GLU 81 HB3 0.15 0.09 -0.03 -0.04 1.99 2.15 2dlqA5 GLU 81 HG2 -0.04 -0.13 -0.06 -0.04 2.34 2.07 2dlqA5 GLU 81 HG3 0.04 -0.02 -0.01 -0.04 2.34 2.32 2dlqA5 LEU 82 H -0.41 0.37 -0.27 -0.55 8.37 7.51 2dlqA5 LEU 82 HA -1.53 0.01 0.34 -0.75 4.35 2.41 2dlqA5 LEU 82 HB2 -0.87 0.02 0.04 -0.04 1.64 0.79 2dlqA5 LEU 82 HB3 -0.45 0.18 0.14 -0.04 1.64 1.48 2dlqA5 LEU 82 HG -0.23 -0.02 -0.27 -0.04 1.64 1.07 2dlqA5 LEU 82 HD13 -0.64 -0.03 -0.07 -0.04 0.93 0.16 2dlqA5 LEU 82 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.71 2dlqA5 ARG 83 H -0.24 0.41 -0.18 -0.55 8.46 7.91 2dlqA5 ARG 83 HA -0.09 -0.00 0.40 -0.75 4.34 3.90 2dlqA5 ARG 83 HB2 -0.09 0.16 0.13 -0.04 1.90 2.05 2dlqA5 ARG 83 HB3 -0.05 -0.08 0.04 -0.04 1.80 1.67 2dlqA5 ARG 83 HG2 -0.16 0.10 -0.07 -0.04 1.67 1.51 2dlqA5 ARG 83 HG3 -0.07 -0.08 -0.01 -0.04 1.67 1.46 2dlqA5 ARG 83 HD2 -0.06 0.01 -0.01 -0.04 3.22 3.13 2dlqA5 ARG 83 HD3 -0.06 0.01 -0.06 -0.04 3.22 3.07 2dlqA5 LEU 84 H -0.11 0.49 -0.18 -0.55 8.37 8.03 2dlqA5 LEU 84 HA -0.07 0.03 0.45 -0.75 4.35 4.01 2dlqA5 LEU 84 HB2 -0.03 0.11 0.02 -0.04 1.64 1.70 2dlqA5 LEU 84 HB3 -0.06 -0.00 0.13 -0.04 1.64 1.66 2dlqA5 LEU 84 HG -0.09 0.18 -0.06 -0.04 1.64 1.63 2dlqA5 LEU 84 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.76 2dlqA5 LEU 84 HD23 -0.12 -0.04 -0.08 -0.04 0.89 0.60 2dlqA5 HIS 85 H -0.04 0.25 -0.58 -0.55 8.41 7.49 2dlqA5 HIS 85 HA -0.01 0.20 0.71 -0.75 4.63 4.78 2dlqA5 HIS 85 HB2 0.20 0.04 0.02 -0.04 3.26 3.48 2dlqA5 HIS 85 HB3 -0.29 0.06 0.21 -0.04 3.20 3.14 2dlqA5 HIS 85 HD2 0.18 -0.05 -0.15 -0.04 6.97 6.90 2dlqA5 HIS 85 HE1 0.06 0.05 -0.03 -0.04 7.75 7.79 2dlqA5 MET 86 H 0.00 0.71 0.14 -0.55 8.47 8.77 2dlqA5 MET 86 HA 0.12 -0.05 0.39 -0.75 4.52 4.23 2dlqA5 MET 86 HB2 -0.00 0.14 0.11 -0.04 2.15 2.36 2dlqA5 MET 86 HB3 0.05 -0.03 0.06 -0.04 2.03 2.06 2dlqA5 MET 86 HG2 0.04 0.08 0.11 -0.04 2.63 2.83 2dlqA5 MET 86 HG3 -0.02 -0.01 -0.02 -0.04 2.56 2.46 2dlqA5 MET 86 HE3 0.26 -0.05 0.07 -0.04 2.10 2.34 2dlqA5 VAL 87 H -0.06 0.27 -0.63 -0.55 8.24 7.26 2dlqA5 VAL 87 HA -0.04 -0.01 0.17 -0.75 4.13 3.49 2dlqA5 VAL 87 HB -0.05 -0.07 -0.16 -0.04 2.12 1.80 2dlqA5 VAL 87 HG13 -0.04 0.00 -0.06 -0.04 0.97 0.83 2dlqA5 VAL 87 HG23 -0.08 0.07 -0.20 -0.04 0.95 0.70 2dlqA5 SER 88 H -0.22 0.56 -0.46 -0.55 8.46 7.80 2dlqA5 SER 88 HA -0.13 0.10 0.37 -0.75 4.49 4.08 2dlqA5 SER 88 HB2 -0.54 0.18 0.14 -0.04 3.95 3.69 2dlqA5 SER 88 HB3 -0.32 -0.05 0.00 -0.04 3.93 3.51 2dlqA5 HIS 89 H -0.16 0.37 -0.26 -0.55 8.41 7.82 2dlqA5 HIS 89 HA -0.04 0.10 0.58 -0.75 4.63 4.52 2dlqA5 HIS 89 HB2 -0.04 0.09 0.22 -0.04 3.26 3.49 2dlqA5 HIS 89 HB3 -0.01 -0.01 -0.01 -0.04 3.20 3.13 2dlqA5 HIS 89 HD2 0.06 -0.07 0.02 -0.04 6.97 6.94 2dlqA5 HIS 89 HE1 0.06 0.05 -0.08 -0.04 7.75 7.74 2dlqA5 THR 90 H 0.05 0.38 0.05 -0.55 8.28 8.21 2dlqA5 THR 90 HA 0.02 0.05 0.49 -0.75 4.39 4.21 2dlqA5 THR 90 HB 0.02 -0.07 0.07 -0.04 4.32 4.29 2dlqA5 THR 90 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.16 2dlqA5 GLY 91 H -0.02 0.46 -0.09 -0.55 8.43 8.23 2dlqA5 GLY 91 HA2 -0.02 0.03 0.27 -0.51 4.01 3.78 2dlqA5 GLY 91 HA3 -0.01 0.12 0.79 -0.51 4.01 4.39 2dlqA5 GLU 92 H -0.02 0.20 -0.02 -0.55 8.60 8.21 2dlqA5 GLU 92 HA -0.03 0.08 0.52 -0.75 4.29 4.10 2dlqA5 GLU 92 HB2 -0.02 0.09 0.06 -0.04 2.09 2.18 2dlqA5 GLU 92 HB3 -0.02 -0.05 -0.21 -0.04 1.99 1.66 2dlqA5 GLU 92 HG2 -0.02 0.25 -0.43 -0.04 2.34 2.09 2dlqA5 GLU 92 HG3 -0.02 -0.14 0.06 -0.04 2.34 2.21 2dlqA5 MET 93 H -0.02 0.12 0.11 -0.55 8.47 8.14 2dlqA5 MET 93 HA -0.01 0.06 0.53 -0.75 4.52 4.35 2dlqA5 MET 93 HB2 0.01 0.03 0.14 -0.04 2.15 2.28 2dlqA5 MET 93 HB3 0.05 0.20 0.15 -0.04 2.03 2.38 2dlqA5 MET 93 HG2 -0.02 0.01 -0.07 -0.04 2.63 2.51 2dlqA5 MET 93 HG3 -0.04 0.02 0.01 -0.04 2.56 2.51 2dlqA5 MET 93 HE3 -0.06 -0.01 -0.25 -0.04 2.10 1.73 2dlqA5 PRO 94 HA -0.14 0.10 0.43 -0.51 4.44 4.32 2dlqA5 PRO 94 HB2 -0.63 -0.04 -0.04 -0.04 2.28 1.54 2dlqA5 PRO 94 HB3 -0.18 0.02 0.12 -0.04 2.02 1.95 2dlqA5 PRO 94 HG2 0.07 -0.05 0.13 -0.04 2.03 2.13 2dlqA5 PRO 94 HG3 -0.01 0.06 0.19 -0.04 2.03 2.23 2dlqA5 PRO 94 HD2 0.06 0.23 0.38 -0.04 3.68 4.31 2dlqA5 PRO 94 HD3 -0.01 0.13 0.28 -0.04 3.65 4.01 2dlqA5 TYR 95 H 0.10 0.32 0.02 -0.55 8.29 8.17 2dlqA5 TYR 95 HA 0.04 0.19 0.77 -0.75 4.56 4.80 2dlqA5 TYR 95 HB2 0.14 -0.08 -0.15 -0.04 3.06 2.92 2dlqA5 TYR 95 HB3 0.02 -0.03 -0.09 -0.04 2.98 2.84 2dlqA5 TYR 95 HD2 0.02 0.04 -0.44 -0.04 7.15 6.74 2dlqA5 TYR 95 HE2 0.00 0.14 -0.06 -0.04 6.85 6.88 2dlqA5 LYS 96 H 0.17 0.22 0.11 -0.55 8.42 8.37 2dlqA5 LYS 96 HA 0.21 0.15 0.61 -0.75 4.32 4.54 2dlqA5 LYS 96 HB2 0.06 -0.05 -0.11 -0.04 1.87 1.73 2dlqA5 LYS 96 HB3 0.06 0.10 -0.05 -0.04 1.79 1.86 2dlqA5 LYS 96 HG2 0.05 0.29 0.12 -0.04 1.46 1.87 2dlqA5 LYS 96 HG3 0.06 0.06 -0.17 -0.04 1.46 1.37 2dlqA5 LYS 96 HD2 0.02 -0.04 -0.09 -0.04 1.69 1.54 2dlqA5 LYS 96 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 2dlqA5 LYS 96 HE2 0.00 -0.10 -0.00 -0.04 2.99 2.85 2dlqA5 LYS 96 HE3 -0.00 0.13 -0.06 -0.04 2.99 3.02 2dlqA5 CYS 97 H 0.18 0.36 -0.12 -0.55 8.50 8.38 2dlqA5 CYS 97 HA 0.09 0.14 0.44 -0.75 4.58 4.49 2dlqA5 CYS 97 HB2 0.26 0.08 0.05 -0.04 2.97 3.32 2dlqA5 CYS 97 HB3 0.16 -0.30 0.08 -0.04 2.97 2.87 2dlqA5 SER 98 H -0.01 -0.06 0.20 -0.55 8.46 8.05 2dlqA5 SER 98 HA 0.01 0.34 0.92 -0.75 4.49 5.01 2dlqA5 SER 98 HB2 -0.04 -0.08 0.12 -0.04 3.95 3.90 2dlqA5 SER 98 HB3 -0.02 0.07 -0.02 -0.04 3.93 3.92 2dlqA5 SER 99 H -0.14 -0.04 0.21 -0.55 8.46 7.94 2dlqA5 SER 99 HA -0.02 0.20 0.52 -0.75 4.49 4.43 2dlqA5 SER 99 HB2 -0.33 -0.00 0.17 -0.04 3.95 3.75 2dlqA5 SER 99 HB3 -0.23 -0.04 0.09 -0.04 3.93 3.71 2dlqA5 CYS 100 H 0.11 -0.12 0.02 -0.55 8.50 7.96 2dlqA5 CYS 100 HA 0.11 0.31 0.76 -0.75 4.58 5.00 2dlqA5 CYS 100 HB2 0.16 0.09 0.06 -0.04 2.97 3.24 2dlqA5 CYS 100 HB3 0.31 0.03 0.00 -0.04 2.97 3.28 2dlqA5 SER 101 H 0.09 -0.22 -0.46 -0.55 8.46 7.32 2dlqA5 SER 101 HA 0.06 0.22 -0.06 -0.75 4.49 3.96 2dlqA5 SER 101 HB2 0.04 0.24 -0.18 -0.04 3.95 4.00 2dlqA5 SER 101 HB3 0.03 0.01 0.14 -0.04 3.93 4.07 2dlqA5 GLN 102 H 0.14 -0.21 -0.25 -0.55 8.47 7.61 2dlqA5 GLN 102 HA -0.05 0.20 0.31 -0.75 4.36 4.07 2dlqA5 GLN 102 HB2 0.10 -0.15 0.02 -0.04 2.15 2.08 2dlqA5 GLN 102 HB3 -0.38 0.04 0.06 -0.04 2.02 1.69 2dlqA5 GLN 102 HG2 0.04 0.08 -0.08 -0.04 2.40 2.40 2dlqA5 GLN 102 HG3 0.06 -0.02 -0.02 -0.04 2.39 2.37 2dlqA5 GLN 102 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.88 2dlqA5 GLN 102 HE22 -0.13 0.01 -0.06 -0.04 7.69 7.47 2dlqA5 GLN 103 H -0.46 0.19 0.15 -0.55 8.47 7.80 2dlqA5 GLN 103 HA 0.07 0.35 0.90 -0.75 4.36 4.92 2dlqA5 GLN 103 HB2 -0.17 -0.06 0.03 -0.04 2.15 1.92 2dlqA5 GLN 103 HB3 -0.05 0.02 0.10 -0.04 2.02 2.05 2dlqA5 GLN 103 HG2 -0.01 0.18 -0.09 -0.04 2.40 2.44 2dlqA5 GLN 103 HG3 -0.07 -0.09 -0.39 -0.04 2.39 1.80 2dlqA5 GLN 103 HE21 -0.04 0.04 -0.01 -0.04 6.97 6.92 2dlqA5 GLN 103 HE22 -0.05 -0.02 -0.03 -0.04 7.69 7.55 2dlqA5 PHE 104 H 0.23 0.67 0.19 -0.55 8.34 8.89 2dlqA5 PHE 104 HA -0.01 0.14 0.67 -0.75 4.62 4.66 2dlqA5 PHE 104 HB2 0.03 0.05 -0.15 -0.04 3.15 3.05 2dlqA5 PHE 104 HB3 -0.03 -0.18 0.06 -0.04 3.06 2.86 2dlqA5 PHE 104 HD2 -0.04 -0.02 -0.40 -0.04 7.28 6.77 2dlqA5 PHE 104 HE2 -0.19 -0.05 -0.19 -0.04 7.38 6.92 2dlqA5 PHE 104 HZ -1.53 -0.01 -0.08 -0.04 7.32 5.66 2dlqA5 MET 105 H 0.17 0.07 0.17 -0.55 8.47 8.34 2dlqA5 MET 105 HA 0.16 0.24 0.85 -0.75 4.52 5.01 2dlqA5 MET 105 HB2 0.06 -0.07 0.13 -0.04 2.15 2.23 2dlqA5 MET 105 HB3 0.07 0.03 0.02 -0.04 2.03 2.12 2dlqA5 MET 105 HG2 0.01 0.02 -0.09 -0.04 2.63 2.53 2dlqA5 MET 105 HG3 0.00 -0.03 0.04 -0.04 2.56 2.54 2dlqA5 MET 105 HE3 0.00 0.01 -0.04 -0.04 2.10 2.02 2dlqA5 GLN 106 H 0.12 -0.02 0.11 -0.55 8.47 8.13 2dlqA5 GLN 106 HA 0.17 0.33 0.93 -0.75 4.36 5.04 2dlqA5 GLN 106 HB2 -0.07 -0.15 0.02 -0.04 2.15 1.91 2dlqA5 GLN 106 HB3 -0.05 0.00 0.12 -0.04 2.02 2.05 2dlqA5 GLN 106 HG2 0.07 0.15 -0.30 -0.04 2.40 2.27 2dlqA5 GLN 106 HG3 0.03 -0.04 -0.03 -0.04 2.39 2.31 2dlqA5 GLN 106 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.89 2dlqA5 GLN 106 HE22 0.01 0.06 -0.01 -0.04 7.69 7.71 2dlqA5 LYS 107 H -0.42 0.24 0.15 -0.55 8.42 7.83 2dlqA5 LYS 107 HA -1.54 0.17 0.48 -0.75 4.32 2.68 2dlqA5 LYS 107 HB2 -0.22 0.10 0.12 -0.04 1.87 1.82 2dlqA5 LYS 107 HB3 -0.20 -0.02 0.11 -0.04 1.79 1.64 2dlqA5 LYS 107 HG2 -0.18 -0.06 -0.07 -0.04 1.46 1.11 2dlqA5 LYS 107 HG3 0.03 0.07 0.01 -0.04 1.46 1.53 2dlqA5 LYS 107 HD2 0.07 0.03 0.00 -0.04 1.69 1.75 2dlqA5 LYS 107 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.57 2dlqA5 LYS 107 HE2 0.13 0.04 -0.01 -0.04 2.99 3.10 2dlqA5 LYS 107 HE3 0.04 0.04 -0.01 -0.04 2.99 3.02 2dlqA5 LYS 108 H -0.21 0.15 0.04 -0.55 8.42 7.85 2dlqA5 LYS 108 HA -0.14 0.11 0.37 -0.75 4.32 3.91 2dlqA5 LYS 108 HB2 -0.07 0.08 0.04 -0.04 1.87 1.88 2dlqA5 LYS 108 HB3 -0.08 0.06 0.11 -0.04 1.79 1.84 2dlqA5 LYS 108 HG2 -0.08 -0.05 0.03 -0.04 1.46 1.32 2dlqA5 LYS 108 HG3 -0.08 0.02 -0.21 -0.04 1.46 1.15 2dlqA5 LYS 108 HD2 -0.03 0.05 -0.02 -0.04 1.69 1.65 2dlqA5 LYS 108 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.61 2dlqA5 LYS 108 HE2 -0.02 0.06 -0.06 -0.04 2.99 2.93 2dlqA5 LYS 108 HE3 -0.03 -0.04 -0.16 -0.04 2.99 2.71 2dlqA5 ASP 109 H -0.19 0.00 -0.61 -0.55 8.40 7.05 2dlqA5 ASP 109 HA -0.06 0.11 0.33 -0.75 4.63 4.25 2dlqA5 ASP 109 HB2 -0.02 -0.09 0.03 -0.04 2.71 2.59 2dlqA5 ASP 109 HB3 0.03 0.09 -0.04 -0.04 2.70 2.74 2dlqA5 LEU 110 H -0.45 0.31 -0.39 -0.55 8.37 7.29 2dlqA5 LEU 110 HA -1.47 0.07 0.44 -0.75 4.35 2.63 2dlqA5 LEU 110 HB2 -0.76 -0.02 -0.10 -0.04 1.64 0.72 2dlqA5 LEU 110 HB3 -0.43 0.16 0.14 -0.04 1.64 1.47 2dlqA5 LEU 110 HG -0.18 0.02 -0.40 -0.04 1.64 1.04 2dlqA5 LEU 110 HD13 -0.25 -0.02 -0.20 -0.04 0.93 0.41 2dlqA5 LEU 110 HD23 -0.00 0.03 -0.16 -0.04 0.89 0.72 2dlqA5 GLN 111 H -0.25 0.52 0.01 -0.55 8.47 8.20 2dlqA5 GLN 111 HA -0.09 0.05 0.32 -0.75 4.36 3.89 2dlqA5 GLN 111 HB2 -0.11 0.02 0.12 -0.04 2.15 2.14 2dlqA5 GLN 111 HB3 -0.07 0.04 -0.01 -0.04 2.02 1.94 2dlqA5 GLN 111 HG2 -0.09 -0.00 0.01 -0.04 2.40 2.28 2dlqA5 GLN 111 HG3 -0.14 0.05 -0.10 -0.04 2.39 2.15 2dlqA5 GLN 111 HE21 -0.08 -0.07 -0.11 -0.04 6.97 6.68 2dlqA5 GLN 111 HE22 -0.04 0.04 -0.04 -0.04 7.69 7.61 2dlqA5 SER 112 H -0.11 0.51 -0.25 -0.55 8.46 8.07 2dlqA5 SER 112 HA -0.04 0.07 0.39 -0.75 4.49 4.15 2dlqA5 SER 112 HB2 -0.05 0.10 0.09 -0.04 3.95 4.05 2dlqA5 SER 112 HB3 -0.02 0.04 -0.00 -0.04 3.93 3.91 2dlqA5 HIS 113 H -0.03 0.34 -0.31 -0.55 8.41 7.86 2dlqA5 HIS 113 HA 0.01 0.01 0.40 -0.75 4.63 4.29 2dlqA5 HIS 113 HB2 0.17 0.00 0.14 -0.04 3.26 3.53 2dlqA5 HIS 113 HB3 -0.34 0.13 0.27 -0.04 3.20 3.22 2dlqA5 HIS 113 HD2 0.19 0.03 0.02 -0.04 6.97 7.16 2dlqA5 HIS 113 HE1 0.42 -0.14 -0.04 -0.04 7.75 7.95 2dlqA5 MET 114 H 0.01 0.59 -0.30 -0.55 8.47 8.23 2dlqA5 MET 114 HA 0.03 -0.08 0.56 -0.75 4.52 4.28 2dlqA5 MET 114 HB2 0.01 0.17 0.07 -0.04 2.15 2.35 2dlqA5 MET 114 HB3 0.05 0.01 0.05 -0.04 2.03 2.11 2dlqA5 MET 114 HG2 0.36 -0.12 -0.02 -0.04 2.63 2.81 2dlqA5 MET 114 HG3 0.10 0.21 -0.06 -0.04 2.56 2.77 2dlqA5 MET 114 HE3 -0.17 -0.05 0.08 -0.04 2.10 1.92 2dlqA5 ILE 115 H -0.04 0.36 -0.20 -0.55 8.25 7.82 2dlqA5 ILE 115 HA -0.02 0.08 0.38 -0.75 4.18 3.86 2dlqA5 ILE 115 HB -0.04 0.01 0.14 -0.04 1.89 1.96 2dlqA5 ILE 115 HG12 -0.02 -0.03 -0.01 -0.04 1.49 1.39 2dlqA5 ILE 115 HG13 -0.03 0.06 0.02 -0.04 1.21 1.22 2dlqA5 ILE 115 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2dlqA5 ILE 115 HD13 -0.04 -0.07 -0.20 -0.04 0.88 0.54 2dlqA5 LYS 116 H -0.08 0.43 -0.25 -0.55 8.42 7.97 2dlqA5 LYS 116 HA -0.06 0.13 0.66 -0.75 4.32 4.30 2dlqA5 LYS 116 HB2 -0.06 0.06 0.13 -0.04 1.87 1.96 2dlqA5 LYS 116 HB3 -0.06 -0.02 -0.04 -0.04 1.79 1.63 2dlqA5 LYS 116 HG2 -0.04 -0.05 -0.03 -0.04 1.46 1.31 2dlqA5 LYS 116 HG3 -0.04 0.03 -0.01 -0.04 1.46 1.39 2dlqA5 LYS 116 HD2 -0.03 0.13 -0.09 -0.04 1.69 1.66 2dlqA5 LYS 116 HD3 -0.02 -0.06 -0.06 -0.04 1.68 1.50 2dlqA5 LYS 116 HE2 -0.04 -0.11 -0.56 -0.04 2.99 2.24 2dlqA5 LYS 116 HE3 -0.03 -0.08 -0.02 -0.04 2.99 2.81 2dlqA5 LEU 117 H -0.22 0.43 0.09 -0.55 8.37 8.13 2dlqA5 LEU 117 HA -0.17 0.10 0.60 -0.75 4.35 4.13 2dlqA5 LEU 117 HB2 -0.73 -0.02 0.19 -0.04 1.64 1.05 2dlqA5 LEU 117 HB3 -0.35 -0.03 0.08 -0.04 1.64 1.30 2dlqA5 LEU 117 HG -0.30 0.15 0.21 -0.04 1.64 1.66 2dlqA5 LEU 117 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 2dlqA5 LEU 117 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.70 2dlqA5 HIS 118 H -0.27 0.13 0.08 -0.55 8.41 7.80 2dlqA5 HIS 118 HA -0.05 0.10 0.57 -0.75 4.63 4.49 2dlqA5 HIS 118 HB2 -0.09 0.01 0.31 -0.04 3.26 3.46 2dlqA5 HIS 118 HB3 -0.03 -0.05 0.24 -0.04 3.20 3.31 2dlqA5 HIS 118 HD2 -0.01 0.11 -0.01 -0.04 6.97 7.01 2dlqA5 HIS 118 HE1 0.26 -0.12 0.02 -0.04 7.75 7.87 2dlqA5 SER 119 H -0.05 0.21 -1.28 -0.55 8.46 6.80 2dlqA5 SER 119 HA -0.01 0.02 0.36 -0.75 4.49 4.11 2dlqA5 SER 119 HB2 -0.02 -0.10 0.06 -0.04 3.95 3.85 2dlqA5 SER 119 HB3 -0.04 0.25 -0.02 -0.04 3.93 4.08 2dlqA5 GLY 120 H 0.01 0.29 0.39 -0.55 8.43 8.58 2dlqA5 GLY 120 HA2 0.01 0.11 0.54 -0.51 4.01 4.16 2dlqA5 GLY 120 HA3 0.01 -0.03 0.29 -0.51 4.01 3.76 2dlqA5 PRO 121 HA -0.00 0.04 0.41 -0.51 4.44 4.38 2dlqA5 PRO 121 HB2 0.00 0.00 0.05 -0.04 2.28 2.30 2dlqA5 PRO 121 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2dlqA5 PRO 121 HG2 0.00 0.00 0.17 -0.04 2.03 2.17 2dlqA5 PRO 121 HG3 0.00 0.03 0.11 -0.04 2.03 2.14 2dlqA5 PRO 121 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 2dlqA5 PRO 121 HD3 0.01 0.24 0.24 -0.04 3.65 4.10 2dlqA5 SER 122 H -0.00 0.21 0.19 -0.55 8.46 8.32 2dlqA5 SER 122 HA -0.00 0.10 0.63 -0.75 4.49 4.47 2dlqA5 SER 122 HB2 -0.00 -0.01 0.23 -0.04 3.95 4.13 2dlqA5 SER 122 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.90 2dlqA5 SER 123 H -0.00 0.39 0.05 -0.55 8.46 8.35 2dlqA5 SER 123 HA -0.00 0.03 0.65 -0.75 4.49 4.42 2dlqA5 SER 123 HB2 -0.00 -0.00 -0.03 -0.04 3.95 3.87 2dlqA5 SER 123 HB3 -0.00 0.07 -0.20 -0.04 3.93 3.76 2dlqA5 GLY 124 H -0.00 0.12 0.00 -0.55 8.43 8.00 2dlqA5 GLY 124 HA2 -0.00 0.26 0.70 -0.51 4.01 4.47 2dlqA5 GLY 124 HA3 -0.00 0.04 0.17 -0.51 4.01 3.71