============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 7 1.000 -6.678 2.826 -3.756 -99.200 -91.000 HIS 32 0.900 -7.693 -14.167 3.783 -99.200 -91.000 TYR 36 0.840 -5.296 -4.418 5.469 -99.200 -91.000 HIS 53 0.900 -5.493 7.900 -0.188 -99.200 -91.000 HIS 71 0.900 5.562 -3.542 7.979 -99.200 -91.000 HIS 86 0.900 0.256 0.686 -12.648 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3pdzA1 PRO 1 HA 0.00 -0.04 0.14 -0.51 4.44 4.03 3pdzA1 PRO 1 HB2 0.00 -0.01 0.18 -0.04 2.28 2.41 3pdzA1 PRO 1 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 3pdzA1 PRO 1 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 3pdzA1 PRO 1 HG3 0.00 -0.01 0.04 -0.04 2.03 2.02 3pdzA1 PRO 1 HD2 0.00 -0.00 -0.03 -0.04 3.68 3.62 3pdzA1 PRO 1 HD3 0.00 -0.02 0.02 -0.04 3.65 3.62 3pdzA1 LYS 2 H 0.01 0.25 0.15 -0.55 8.42 8.27 3pdzA1 LYS 2 HA 0.01 0.11 0.64 -0.75 4.32 4.32 3pdzA1 LYS 2 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 3pdzA1 LYS 2 HB3 0.01 0.06 -0.11 -0.04 1.79 1.71 3pdzA1 LYS 2 HG2 0.01 -0.07 0.00 -0.04 1.46 1.36 3pdzA1 LYS 2 HG3 0.01 0.13 -0.07 -0.04 1.46 1.50 3pdzA1 LYS 2 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 3pdzA1 LYS 2 HD3 0.01 -0.00 -0.10 -0.04 1.68 1.55 3pdzA1 LYS 2 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 3pdzA1 LYS 2 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3pdzA1 PRO 3 HA 0.03 0.07 0.39 -0.51 4.44 4.42 3pdzA1 PRO 3 HB2 0.03 -0.03 0.17 -0.04 2.28 2.41 3pdzA1 PRO 3 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 3pdzA1 PRO 3 HG2 0.02 0.04 -0.00 -0.04 2.03 2.05 3pdzA1 PRO 3 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 3pdzA1 PRO 3 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 3pdzA1 PRO 3 HD3 0.01 0.14 0.14 -0.04 3.65 3.91 3pdzA1 GLY 4 H 0.04 0.24 0.14 -0.55 8.43 8.30 3pdzA1 GLY 4 HA2 0.03 0.01 0.36 -0.51 4.01 3.89 3pdzA1 GLY 4 HA3 0.02 0.16 0.59 -0.51 4.01 4.27 3pdzA1 ASP 5 H 0.03 0.08 -0.61 -0.55 8.40 7.36 3pdzA1 ASP 5 HA 0.03 0.05 0.44 -0.75 4.63 4.39 3pdzA1 ASP 5 HB2 0.05 0.05 0.02 -0.04 2.71 2.79 3pdzA1 ASP 5 HB3 0.03 0.10 0.09 -0.04 2.70 2.88 3pdzA1 ILE 6 H 0.03 0.15 0.24 -0.55 8.25 8.11 3pdzA1 ILE 6 HA -0.04 -0.00 1.05 -0.75 4.18 4.43 3pdzA1 ILE 6 HB -0.00 -0.05 0.17 -0.04 1.89 1.97 3pdzA1 ILE 6 HG12 -0.04 -0.05 -0.00 -0.04 1.49 1.36 3pdzA1 ILE 6 HG13 -0.09 0.11 0.07 -0.04 1.21 1.26 3pdzA1 ILE 6 HG23 -0.04 0.07 -0.16 -0.04 0.93 0.76 3pdzA1 ILE 6 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 3pdzA1 PHE 7 H -0.25 0.40 0.11 -0.55 8.34 8.05 3pdzA1 PHE 7 HA 0.01 0.18 0.77 -0.75 4.62 4.83 3pdzA1 PHE 7 HB2 0.01 0.03 0.06 -0.04 3.15 3.22 3pdzA1 PHE 7 HB3 -0.00 0.02 -0.28 -0.04 3.06 2.75 3pdzA1 PHE 7 HD2 0.01 0.04 -0.38 -0.04 7.28 6.91 3pdzA1 PHE 7 HE2 0.03 -0.02 -0.22 -0.04 7.38 7.14 3pdzA1 PHE 7 HZ 0.11 -0.07 -0.12 -0.04 7.32 7.20 3pdzA1 GLU 8 H 0.32 0.24 0.16 -0.55 8.60 8.78 3pdzA1 GLU 8 HA 0.05 0.06 1.23 -0.75 4.29 4.88 3pdzA1 GLU 8 HB2 0.19 0.03 -0.28 -0.04 2.09 1.99 3pdzA1 GLU 8 HB3 0.07 -0.03 -0.13 -0.04 1.99 1.85 3pdzA1 GLU 8 HG2 0.16 -0.05 0.08 -0.04 2.34 2.49 3pdzA1 GLU 8 HG3 0.18 0.01 -0.13 -0.04 2.34 2.36 3pdzA1 VAL 9 H 0.15 0.93 0.37 -0.55 8.24 9.14 3pdzA1 VAL 9 HA 0.16 0.17 0.87 -0.75 4.13 4.58 3pdzA1 VAL 9 HB 0.21 0.11 -0.15 -0.04 2.12 2.24 3pdzA1 VAL 9 HG13 0.13 -0.04 0.06 -0.04 0.97 1.08 3pdzA1 VAL 9 HG23 0.07 -0.03 -0.12 -0.04 0.95 0.83 3pdzA1 GLU 10 H 0.05 0.23 0.09 -0.55 8.60 8.42 3pdzA1 GLU 10 HA -0.04 0.33 0.99 -0.75 4.29 4.81 3pdzA1 GLU 10 HB2 -0.16 -0.02 -0.04 -0.04 2.09 1.82 3pdzA1 GLU 10 HB3 -0.06 0.02 0.18 -0.04 1.99 2.09 3pdzA1 GLU 10 HG2 -0.11 -0.01 0.01 -0.04 2.34 2.20 3pdzA1 GLU 10 HG3 -0.26 -0.01 -0.09 -0.04 2.34 1.93 3pdzA1 LEU 11 H 0.02 0.47 0.01 -0.55 8.37 8.32 3pdzA1 LEU 11 HA -0.01 0.18 0.66 -0.75 4.35 4.44 3pdzA1 LEU 11 HB2 0.02 -0.06 0.01 -0.04 1.64 1.57 3pdzA1 LEU 11 HB3 0.01 -0.00 -0.11 -0.04 1.64 1.50 3pdzA1 LEU 11 HG -0.00 -0.01 0.03 -0.04 1.64 1.62 3pdzA1 LEU 11 HD13 -0.00 0.00 0.00 -0.04 0.93 0.89 3pdzA1 LEU 11 HD23 -0.00 0.02 -0.28 -0.04 0.89 0.59 3pdzA1 ALA 12 H -0.01 0.20 0.11 -0.55 8.40 8.16 3pdzA1 ALA 12 HA -0.01 0.01 0.90 -0.75 4.34 4.48 3pdzA1 ALA 12 HB3 -0.01 0.04 0.19 -0.04 1.41 1.59 3pdzA1 LYS 13 H 0.00 -0.10 0.19 -0.55 8.42 7.96 3pdzA1 LYS 13 HA 0.01 0.01 0.32 -0.75 4.32 3.91 3pdzA1 LYS 13 HB2 0.01 -0.22 -0.62 -0.04 1.87 1.00 3pdzA1 LYS 13 HB3 0.01 0.43 -0.57 -0.04 1.79 1.62 3pdzA1 LYS 13 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.36 3pdzA1 LYS 13 HG3 0.01 -0.22 -0.10 -0.04 1.46 1.10 3pdzA1 LYS 13 HD2 0.01 -0.10 0.11 -0.04 1.69 1.66 3pdzA1 LYS 13 HD3 0.01 0.22 -0.06 -0.04 1.68 1.81 3pdzA1 LYS 13 HE2 0.01 0.10 0.12 -0.04 2.99 3.18 3pdzA1 LYS 13 HE3 0.01 -0.08 0.12 -0.04 2.99 3.00 3pdzA1 ASN 14 H 0.00 0.07 -0.10 -0.55 8.53 7.95 3pdzA1 ASN 14 HA 0.00 0.06 0.70 -0.75 4.76 4.77 3pdzA1 ASN 14 HB2 0.00 0.10 0.20 -0.04 2.88 3.14 3pdzA1 ASN 14 HB3 -0.00 -0.07 0.07 -0.04 2.79 2.75 3pdzA1 ASN 14 HD21 -0.00 0.05 -0.34 -0.04 7.03 6.70 3pdzA1 ASN 14 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 3pdzA1 ASP 15 H 0.00 0.14 0.15 -0.55 8.40 8.14 3pdzA1 ASP 15 HA -0.00 -0.03 0.40 -0.75 4.63 4.25 3pdzA1 ASP 15 HB2 -0.00 -0.08 -0.24 -0.04 2.71 2.35 3pdzA1 ASP 15 HB3 -0.00 0.18 0.36 -0.04 2.70 3.20 3pdzA1 ASN 16 H 0.00 0.39 -0.87 -0.55 8.53 7.50 3pdzA1 ASN 16 HA 0.00 -0.03 0.58 -0.75 4.76 4.56 3pdzA1 ASN 16 HB2 -0.00 0.04 -0.04 -0.04 2.88 2.83 3pdzA1 ASN 16 HB3 -0.00 -0.06 0.05 -0.04 2.79 2.74 3pdzA1 ASN 16 HD21 -0.00 -0.10 0.14 -0.04 7.03 7.02 3pdzA1 ASN 16 HD22 -0.00 -0.02 0.09 -0.04 7.74 7.77 3pdzA1 SER 17 H 0.00 0.06 0.14 -0.55 8.46 8.12 3pdzA1 SER 17 HA 0.00 0.26 0.68 -0.75 4.49 4.68 3pdzA1 SER 17 HB2 0.00 0.02 0.21 -0.04 3.95 4.14 3pdzA1 SER 17 HB3 0.01 0.07 0.20 -0.04 3.93 4.16 3pdzA1 LEU 18 H 0.01 0.17 0.16 -0.55 8.37 8.16 3pdzA1 LEU 18 HA 0.00 0.13 0.68 -0.75 4.35 4.40 3pdzA1 LEU 18 HB2 0.01 0.08 0.08 -0.04 1.64 1.77 3pdzA1 LEU 18 HB3 0.01 -0.23 0.18 -0.04 1.64 1.56 3pdzA1 LEU 18 HG 0.01 0.03 -0.04 -0.04 1.64 1.60 3pdzA1 LEU 18 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 3pdzA1 LEU 18 HD23 0.01 0.06 0.01 -0.04 0.89 0.93 3pdzA1 GLY 19 H -0.00 0.12 0.13 -0.55 8.43 8.13 3pdzA1 GLY 19 HA2 0.00 0.27 0.58 -0.51 4.01 4.36 3pdzA1 GLY 19 HA3 -0.00 -0.10 0.55 -0.51 4.01 3.95 3pdzA1 ILE 20 H 0.01 0.16 0.16 -0.55 8.25 8.02 3pdzA1 ILE 20 HA -0.00 -0.01 1.13 -0.75 4.18 4.55 3pdzA1 ILE 20 HB 0.00 -0.13 0.04 -0.04 1.89 1.76 3pdzA1 ILE 20 HG12 -0.00 0.53 0.26 -0.04 1.49 2.23 3pdzA1 ILE 20 HG13 -0.02 -0.06 -0.11 -0.04 1.21 0.99 3pdzA1 ILE 20 HG23 0.02 0.01 -0.27 -0.04 0.93 0.65 3pdzA1 ILE 20 HD13 0.01 -0.02 -0.32 -0.04 0.88 0.52 3pdzA1 SER 21 H 0.00 0.34 0.21 -0.55 8.46 8.47 3pdzA1 SER 21 HA 0.01 0.17 0.84 -0.75 4.49 4.76 3pdzA1 SER 21 HB2 0.00 0.04 0.03 -0.04 3.95 3.99 3pdzA1 SER 21 HB3 -0.00 -0.02 0.17 -0.04 3.93 4.04 3pdzA1 VAL 22 H 0.02 0.25 0.16 -0.55 8.24 8.12 3pdzA1 VAL 22 HA -0.03 -0.15 0.85 -0.75 4.13 4.05 3pdzA1 VAL 22 HB 0.04 0.04 -0.02 -0.04 2.12 2.13 3pdzA1 VAL 22 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 3pdzA1 VAL 22 HG23 0.18 0.02 -0.09 -0.04 0.95 1.02 3pdzA1 THR 23 H -0.10 0.33 0.17 -0.55 8.28 8.14 3pdzA1 THR 23 HA -0.76 0.12 0.61 -0.75 4.39 3.61 3pdzA1 THR 23 HB -0.08 0.09 0.03 -0.04 4.32 4.31 3pdzA1 THR 23 HG23 -0.12 0.01 0.10 -0.04 1.22 1.16 3pdzA1 GLY 24 H -0.08 0.15 0.16 -0.55 8.43 8.12 3pdzA1 GLY 24 HA2 0.01 0.05 0.38 -0.51 4.01 3.94 3pdzA1 GLY 24 HA3 0.04 0.14 0.53 -0.51 4.01 4.22 3pdzA1 GLY 25 H 0.18 0.23 0.24 -0.55 8.43 8.54 3pdzA1 GLY 25 HA2 0.16 0.31 0.01 -0.51 4.01 3.98 3pdzA1 GLY 25 HA3 0.16 -0.12 0.00 -0.51 4.01 3.54 3pdzA1 VAL 26 H 0.11 0.50 0.36 -0.55 8.24 8.65 3pdzA1 VAL 26 HA 0.05 -0.04 0.37 -0.75 4.13 3.75 3pdzA1 VAL 26 HB 0.03 0.09 -0.07 -0.04 2.12 2.13 3pdzA1 VAL 26 HG13 0.05 -0.00 0.14 -0.04 0.97 1.11 3pdzA1 VAL 26 HG23 0.04 0.00 -0.03 -0.04 0.95 0.92 3pdzA1 ASN 27 H 0.03 0.05 0.06 -0.55 8.53 8.12 3pdzA1 ASN 27 HA 0.04 0.23 0.38 -0.75 4.76 4.65 3pdzA1 ASN 27 HB2 0.04 0.05 0.25 -0.04 2.88 3.18 3pdzA1 ASN 27 HB3 0.05 -0.03 0.24 -0.04 2.79 3.01 3pdzA1 ASN 27 HD21 0.02 0.07 0.13 -0.04 7.03 7.21 3pdzA1 ASN 27 HD22 0.02 -0.04 0.05 -0.04 7.74 7.73 3pdzA1 THR 28 H 0.00 0.45 -0.23 -0.55 8.28 7.95 3pdzA1 THR 28 HA -0.01 0.21 0.61 -0.75 4.39 4.44 3pdzA1 THR 28 HB -0.01 0.02 -0.07 -0.04 4.32 4.22 3pdzA1 THR 28 HG23 -0.00 0.08 -0.02 -0.04 1.22 1.24 3pdzA1 SER 29 H -0.02 0.03 0.03 -0.55 8.46 7.96 3pdzA1 SER 29 HA -0.06 0.13 0.45 -0.75 4.49 4.25 3pdzA1 SER 29 HB2 -0.04 -0.11 0.08 -0.04 3.95 3.83 3pdzA1 SER 29 HB3 -0.08 0.04 0.01 -0.04 3.93 3.86 3pdzA1 VAL 30 H -0.05 0.01 -0.24 -0.55 8.24 7.41 3pdzA1 VAL 30 HA -0.30 0.17 0.55 -0.75 4.13 3.80 3pdzA1 VAL 30 HB 0.04 -0.20 0.12 -0.04 2.12 2.04 3pdzA1 VAL 30 HG13 -0.07 0.06 -0.03 -0.04 0.97 0.89 3pdzA1 VAL 30 HG23 0.06 -0.02 -0.29 -0.04 0.95 0.66 3pdzA1 ARG 31 H -0.05 0.06 0.08 -0.55 8.46 7.99 3pdzA1 ARG 31 HA -0.22 0.18 0.41 -0.75 4.34 3.96 3pdzA1 ARG 31 HB2 0.04 -0.08 0.19 -0.04 1.90 2.01 3pdzA1 ARG 31 HB3 -0.25 0.00 0.01 -0.04 1.80 1.52 3pdzA1 ARG 31 HG2 -0.15 0.03 0.02 -0.04 1.67 1.53 3pdzA1 ARG 31 HG3 -0.09 0.06 0.03 -0.04 1.67 1.63 3pdzA1 ARG 31 HD2 0.05 0.03 0.02 -0.04 3.22 3.28 3pdzA1 ARG 31 HD3 0.10 -0.06 0.03 -0.04 3.22 3.26 3pdzA1 HIS 32 H 0.05 -0.16 0.04 -0.55 8.41 7.79 3pdzA1 HIS 32 HA 0.02 0.33 0.84 -0.75 4.63 5.06 3pdzA1 HIS 32 HB2 0.03 -0.17 0.10 -0.04 3.26 3.18 3pdzA1 HIS 32 HB3 0.02 0.06 0.01 -0.04 3.20 3.24 3pdzA1 HIS 32 HD2 0.01 0.04 -0.01 -0.04 6.97 6.96 3pdzA1 HIS 32 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 3pdzA1 GLY 33 H 0.17 -0.12 0.22 -0.55 8.43 8.16 3pdzA1 GLY 33 HA2 0.08 0.38 0.43 -0.51 4.01 4.39 3pdzA1 GLY 33 HA3 0.08 -0.28 0.52 -0.51 4.01 3.82 3pdzA1 GLY 34 H 0.17 -0.22 0.20 -0.55 8.43 8.04 3pdzA1 GLY 34 HA2 0.04 0.20 0.59 -0.51 4.01 4.33 3pdzA1 GLY 34 HA3 0.08 0.01 0.31 -0.51 4.01 3.90 3pdzA1 ILE 35 H -0.04 0.29 0.22 -0.55 8.25 8.17 3pdzA1 ILE 35 HA 0.17 0.02 0.78 -0.75 4.18 4.39 3pdzA1 ILE 35 HB 0.02 0.09 0.14 -0.04 1.89 2.10 3pdzA1 ILE 35 HG12 0.15 -0.03 0.01 -0.04 1.49 1.58 3pdzA1 ILE 35 HG13 0.11 0.08 0.06 -0.04 1.21 1.42 3pdzA1 ILE 35 HG23 -0.02 -0.06 -0.14 -0.04 0.93 0.67 3pdzA1 ILE 35 HD13 0.16 -0.01 -0.09 -0.04 0.88 0.90 3pdzA1 TYR 36 H 0.19 0.26 0.19 -0.55 8.29 8.38 3pdzA1 TYR 36 HA 0.01 0.43 0.57 -0.75 4.56 4.81 3pdzA1 TYR 36 HB2 -0.00 -0.12 0.07 -0.04 3.06 2.96 3pdzA1 TYR 36 HB3 0.00 0.09 -0.01 -0.04 2.98 3.02 3pdzA1 TYR 36 HD2 0.01 0.04 -0.22 -0.04 7.15 6.94 3pdzA1 TYR 36 HE2 0.01 -0.06 -0.05 -0.04 6.85 6.70 3pdzA1 VAL 37 H 0.04 0.30 0.08 -0.55 8.24 8.11 3pdzA1 VAL 37 HA 0.02 -0.10 0.49 -0.75 4.13 3.79 3pdzA1 VAL 37 HB 0.02 0.01 -0.05 -0.04 2.12 2.05 3pdzA1 VAL 37 HG13 0.03 0.02 0.04 -0.04 0.97 1.03 3pdzA1 VAL 37 HG23 0.05 -0.01 -0.45 -0.04 0.95 0.50 3pdzA1 LYS 38 H -0.00 0.40 0.44 -0.55 8.42 8.70 3pdzA1 LYS 38 HA 0.01 0.17 0.73 -0.75 4.32 4.47 3pdzA1 LYS 38 HB2 -0.02 -0.01 0.05 -0.04 1.87 1.85 3pdzA1 LYS 38 HB3 -0.04 0.01 0.04 -0.04 1.79 1.77 3pdzA1 LYS 38 HG2 -0.01 0.05 0.10 -0.04 1.46 1.55 3pdzA1 LYS 38 HG3 -0.00 0.01 -0.42 -0.04 1.46 1.01 3pdzA1 LYS 38 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 3pdzA1 LYS 38 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.55 3pdzA1 LYS 38 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.84 3pdzA1 LYS 38 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.87 3pdzA1 ALA 39 H 0.01 0.32 0.23 -0.55 8.40 8.42 3pdzA1 ALA 39 HA 0.03 0.05 0.33 -0.75 4.34 4.00 3pdzA1 ALA 39 HB3 0.01 0.06 -0.05 -0.04 1.41 1.39 3pdzA1 VAL 40 H 0.01 0.25 0.06 -0.55 8.24 8.01 3pdzA1 VAL 40 HA -0.01 -0.02 0.78 -0.75 4.13 4.13 3pdzA1 VAL 40 HB -0.04 0.07 -0.06 -0.04 2.12 2.05 3pdzA1 VAL 40 HG13 -0.09 -0.00 -0.30 -0.04 0.97 0.54 3pdzA1 VAL 40 HG23 -0.02 0.01 0.05 -0.04 0.95 0.95 3pdzA1 ILE 41 H -0.01 0.07 0.38 -0.55 8.25 8.15 3pdzA1 ILE 41 HA -0.00 0.18 0.60 -0.75 4.18 4.20 3pdzA1 ILE 41 HB -0.00 0.26 0.18 -0.04 1.89 2.29 3pdzA1 ILE 41 HG12 0.00 -0.05 -0.07 -0.04 1.49 1.33 3pdzA1 ILE 41 HG13 0.00 0.08 -0.04 -0.04 1.21 1.21 3pdzA1 ILE 41 HG23 0.00 -0.00 -0.16 -0.04 0.93 0.72 3pdzA1 ILE 41 HD13 0.00 0.01 -0.22 -0.04 0.88 0.63 3pdzA1 PRO 42 HA -0.01 0.05 0.28 -0.51 4.44 4.25 3pdzA1 PRO 42 HB2 -0.00 0.02 0.24 -0.04 2.28 2.49 3pdzA1 PRO 42 HB3 -0.00 0.06 0.12 -0.04 2.02 2.15 3pdzA1 PRO 42 HG2 -0.00 0.02 0.11 -0.04 2.03 2.12 3pdzA1 PRO 42 HG3 -0.00 0.09 0.11 -0.04 2.03 2.18 3pdzA1 PRO 42 HD2 -0.00 0.06 0.15 -0.04 3.68 3.85 3pdzA1 PRO 42 HD3 -0.00 0.33 0.41 -0.04 3.65 4.34 3pdzA1 GLN 43 H -0.01 0.63 0.48 -0.55 8.47 9.03 3pdzA1 GLN 43 HA -0.00 0.17 0.70 -0.75 4.36 4.47 3pdzA1 GLN 43 HB2 -0.00 -0.08 -0.16 -0.04 2.15 1.87 3pdzA1 GLN 43 HB3 0.00 -0.01 -0.07 -0.04 2.02 1.90 3pdzA1 GLN 43 HG2 -0.00 0.13 0.14 -0.04 2.40 2.62 3pdzA1 GLN 43 HG3 0.00 -0.03 -0.23 -0.04 2.39 2.09 3pdzA1 GLN 43 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.85 3pdzA1 GLN 43 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 3pdzA1 GLY 44 H -0.00 0.18 0.31 -0.55 8.43 8.37 3pdzA1 GLY 44 HA2 -0.00 0.26 0.61 -0.51 4.01 4.37 3pdzA1 GLY 44 HA3 -0.00 0.08 -0.01 -0.51 4.01 3.58 3pdzA1 ALA 45 H -0.00 0.40 -0.02 -0.55 8.40 8.23 3pdzA1 ALA 45 HA -0.01 0.08 0.31 -0.75 4.34 3.96 3pdzA1 ALA 45 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 3pdzA1 ALA 46 H -0.01 -0.08 -0.78 -0.55 8.40 6.99 3pdzA1 ALA 46 HA -0.02 0.11 0.46 -0.75 4.34 4.14 3pdzA1 ALA 46 HB3 -0.02 -0.03 0.01 -0.04 1.41 1.34 3pdzA1 GLU 47 H -0.02 0.12 -0.11 -0.55 8.60 8.05 3pdzA1 GLU 47 HA -0.05 0.05 0.23 -0.75 4.29 3.77 3pdzA1 GLU 47 HB2 -0.02 0.07 -0.27 -0.04 2.09 1.83 3pdzA1 GLU 47 HB3 -0.02 0.02 -0.40 -0.04 1.99 1.55 3pdzA1 GLU 47 HG2 -0.01 -0.28 0.34 -0.04 2.34 2.34 3pdzA1 GLU 47 HG3 -0.01 0.22 0.07 -0.04 2.34 2.57 3pdzA1 SER 48 H -0.02 0.24 -0.39 -0.55 8.46 7.75 3pdzA1 SER 48 HA -0.01 0.06 0.24 -0.75 4.49 4.03 3pdzA1 SER 48 HB2 -0.01 -0.06 0.05 -0.04 3.95 3.89 3pdzA1 SER 48 HB3 -0.01 0.04 -0.06 -0.04 3.93 3.86 3pdzA1 ASP 49 H -0.02 0.31 -0.08 -0.55 8.40 8.07 3pdzA1 ASP 49 HA -0.01 0.05 0.36 -0.75 4.63 4.27 3pdzA1 ASP 49 HB2 -0.02 0.15 0.21 -0.04 2.71 3.00 3pdzA1 ASP 49 HB3 -0.01 -0.05 -0.07 -0.04 2.70 2.52 3pdzA1 GLY 50 H -0.05 0.42 -0.33 -0.55 8.43 7.93 3pdzA1 GLY 50 HA2 -0.13 -0.03 0.24 -0.51 4.01 3.58 3pdzA1 GLY 50 HA3 -0.07 0.14 0.50 -0.51 4.01 4.07 3pdzA1 ARG 51 H -0.07 0.07 0.02 -0.55 8.46 7.94 3pdzA1 ARG 51 HA 0.01 0.20 0.50 -0.75 4.34 4.30 3pdzA1 ARG 51 HB2 0.00 -0.09 0.09 -0.04 1.90 1.86 3pdzA1 ARG 51 HB3 0.06 -0.08 -0.08 -0.04 1.80 1.67 3pdzA1 ARG 51 HG2 0.00 0.11 -0.17 -0.04 1.67 1.57 3pdzA1 ARG 51 HG3 0.01 -0.03 -0.15 -0.04 1.67 1.45 3pdzA1 ARG 51 HD2 0.02 0.02 -0.06 -0.04 3.22 3.16 3pdzA1 ARG 51 HD3 0.07 -0.15 0.06 -0.04 3.22 3.16 3pdzA1 ILE 52 H -0.08 -0.05 -0.02 -0.55 8.25 7.56 3pdzA1 ILE 52 HA 0.16 0.13 0.47 -0.75 4.18 4.19 3pdzA1 ILE 52 HB 0.03 -0.02 0.01 -0.04 1.89 1.87 3pdzA1 ILE 52 HG12 0.03 -0.05 -0.07 -0.04 1.49 1.35 3pdzA1 ILE 52 HG13 0.05 0.07 -0.08 -0.04 1.21 1.22 3pdzA1 ILE 52 HG23 -0.05 -0.02 -0.23 -0.04 0.93 0.58 3pdzA1 ILE 52 HD13 0.11 0.02 0.00 -0.04 0.88 0.97 3pdzA1 HIS 53 H 0.18 0.13 0.08 -0.55 8.41 8.25 3pdzA1 HIS 53 HA 0.04 0.12 0.57 -0.75 4.63 4.60 3pdzA1 HIS 53 HB2 0.10 -0.02 -0.11 -0.04 3.26 3.19 3pdzA1 HIS 53 HB3 0.04 0.02 0.00 -0.04 3.20 3.21 3pdzA1 HIS 53 HD2 -0.01 -0.08 -0.03 -0.04 6.97 6.81 3pdzA1 HIS 53 HE1 -0.14 0.06 -0.06 -0.04 7.75 7.56 3pdzA1 LYS 54 H 0.14 0.17 0.02 -0.55 8.42 8.19 3pdzA1 LYS 54 HA 0.06 -0.12 -0.00 -0.75 4.32 3.51 3pdzA1 LYS 54 HB2 0.08 -0.02 0.10 -0.04 1.87 1.99 3pdzA1 LYS 54 HB3 0.07 0.12 -0.12 -0.04 1.79 1.81 3pdzA1 LYS 54 HG2 0.04 0.27 0.01 -0.04 1.46 1.74 3pdzA1 LYS 54 HG3 0.04 -0.16 0.11 -0.04 1.46 1.41 3pdzA1 LYS 54 HD2 0.03 -0.04 0.09 -0.04 1.69 1.72 3pdzA1 LYS 54 HD3 0.04 -0.02 0.03 -0.04 1.68 1.68 3pdzA1 LYS 54 HE2 0.03 0.27 0.11 -0.04 2.99 3.37 3pdzA1 LYS 54 HE3 0.02 -0.06 0.06 -0.04 2.99 2.97 3pdzA1 GLY 55 H 0.07 0.30 -0.15 -0.55 8.43 8.12 3pdzA1 GLY 55 HA2 0.16 0.03 0.16 -0.51 4.01 3.85 3pdzA1 GLY 55 HA3 0.16 0.08 0.31 -0.51 4.01 4.05 3pdzA1 ASP 56 H 0.07 0.10 -0.18 -0.55 8.40 7.84 3pdzA1 ASP 56 HA 0.05 0.10 0.50 -0.75 4.63 4.52 3pdzA1 ASP 56 HB2 0.10 0.20 0.18 -0.04 2.71 3.15 3pdzA1 ASP 56 HB3 0.00 -0.10 -0.06 -0.04 2.70 2.50 3pdzA1 ARG 57 H -0.17 0.36 0.32 -0.55 8.46 8.42 3pdzA1 ARG 57 HA -0.72 0.48 0.77 -0.75 4.34 4.12 3pdzA1 ARG 57 HB2 -0.25 0.10 0.15 -0.04 1.90 1.85 3pdzA1 ARG 57 HB3 -0.23 -0.13 0.26 -0.04 1.80 1.66 3pdzA1 ARG 57 HG2 -1.06 0.09 -0.01 -0.04 1.67 0.64 3pdzA1 ARG 57 HG3 -0.13 0.00 0.00 -0.04 1.67 1.50 3pdzA1 ARG 57 HD2 -0.14 -0.04 -0.09 -0.04 3.22 2.90 3pdzA1 ARG 57 HD3 -0.16 -0.06 -0.12 -0.04 3.22 2.85 3pdzA1 VAL 58 H -0.22 0.48 0.14 -0.55 8.24 8.08 3pdzA1 VAL 58 HA -0.16 0.01 0.62 -0.75 4.13 3.83 3pdzA1 VAL 58 HB -0.07 0.06 -0.05 -0.04 2.12 2.02 3pdzA1 VAL 58 HG13 -0.06 0.04 -0.10 -0.04 0.97 0.80 3pdzA1 VAL 58 HG23 -0.04 -0.03 -0.00 -0.04 0.95 0.84 3pdzA1 LEU 59 H -0.13 0.33 0.40 -0.55 8.37 8.43 3pdzA1 LEU 59 HA -0.06 0.08 0.91 -0.75 4.35 4.53 3pdzA1 LEU 59 HB2 -0.09 0.21 0.11 -0.04 1.64 1.83 3pdzA1 LEU 59 HB3 -0.05 -0.09 0.12 -0.04 1.64 1.58 3pdzA1 LEU 59 HG -0.11 0.14 -0.12 -0.04 1.64 1.50 3pdzA1 LEU 59 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.81 3pdzA1 LEU 59 HD23 -0.06 -0.03 -0.20 -0.04 0.89 0.56 3pdzA1 ALA 60 H -0.08 0.20 0.17 -0.55 8.40 8.15 3pdzA1 ALA 60 HA -0.04 0.50 0.61 -0.75 4.34 4.65 3pdzA1 ALA 60 HB3 -0.07 0.01 -0.09 -0.04 1.41 1.22 3pdzA1 VAL 61 H -0.03 0.32 0.07 -0.55 8.24 8.04 3pdzA1 VAL 61 HA -0.01 0.10 0.81 -0.75 4.13 4.27 3pdzA1 VAL 61 HB -0.01 0.07 0.04 -0.04 2.12 2.18 3pdzA1 VAL 61 HG13 0.01 0.05 -0.33 -0.04 0.97 0.66 3pdzA1 VAL 61 HG23 -0.01 0.03 -0.48 -0.04 0.95 0.45 3pdzA1 ASN 62 H -0.01 0.73 0.21 -0.55 8.53 8.91 3pdzA1 ASN 62 HA 0.01 0.04 0.40 -0.75 4.76 4.45 3pdzA1 ASN 62 HB2 0.01 0.26 -0.22 -0.04 2.88 2.88 3pdzA1 ASN 62 HB3 0.01 0.00 0.26 -0.04 2.79 3.02 3pdzA1 ASN 62 HD21 0.04 0.02 0.04 -0.04 7.03 7.09 3pdzA1 ASN 62 HD22 0.02 0.01 0.08 -0.04 7.74 7.82 3pdzA1 GLY 63 H -0.06 -0.09 -0.53 -0.55 8.43 7.20 3pdzA1 GLY 63 HA2 -0.07 -0.02 0.20 -0.51 4.01 3.61 3pdzA1 GLY 63 HA3 -0.05 0.25 0.79 -0.51 4.01 4.49 3pdzA1 VAL 64 H -0.03 0.17 -0.25 -0.55 8.24 7.58 3pdzA1 VAL 64 HA -0.02 0.16 0.80 -0.75 4.13 4.31 3pdzA1 VAL 64 HB -0.01 0.11 0.05 -0.04 2.12 2.22 3pdzA1 VAL 64 HG13 -0.01 -0.08 0.10 -0.04 0.97 0.93 3pdzA1 VAL 64 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 3pdzA1 SER 65 H -0.02 0.20 0.17 -0.55 8.46 8.26 3pdzA1 SER 65 HA -0.03 0.18 0.55 -0.75 4.49 4.43 3pdzA1 SER 65 HB2 -0.02 0.06 0.06 -0.04 3.95 4.01 3pdzA1 SER 65 HB3 -0.02 -0.05 0.12 -0.04 3.93 3.93 3pdzA1 LEU 66 H -0.03 0.74 0.38 -0.55 8.37 8.92 3pdzA1 LEU 66 HA -0.01 0.18 0.61 -0.75 4.35 4.38 3pdzA1 LEU 66 HB2 -0.03 -0.06 -0.25 -0.04 1.64 1.26 3pdzA1 LEU 66 HB3 -0.02 -0.01 0.06 -0.04 1.64 1.63 3pdzA1 LEU 66 HG -0.01 -0.06 -0.02 -0.04 1.64 1.51 3pdzA1 LEU 66 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 3pdzA1 LEU 66 HD23 -0.01 -0.00 -0.17 -0.04 0.89 0.67 3pdzA1 GLU 67 H -0.02 0.03 0.04 -0.55 8.60 8.11 3pdzA1 GLU 67 HA 0.02 -0.13 0.26 -0.75 4.29 3.69 3pdzA1 GLU 67 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.15 3pdzA1 GLU 67 HB3 -0.02 0.06 -0.00 -0.04 1.99 1.99 3pdzA1 GLU 67 HG2 0.01 -0.08 0.04 -0.04 2.34 2.27 3pdzA1 GLU 67 HG3 -0.02 0.03 0.04 -0.04 2.34 2.34 3pdzA1 GLY 68 H 0.04 -0.07 0.11 -0.55 8.43 7.97 3pdzA1 GLY 68 HA2 0.03 -0.05 0.30 -0.51 4.01 3.78 3pdzA1 GLY 68 HA3 0.01 0.16 0.77 -0.51 4.01 4.44 3pdzA1 ALA 69 H 0.04 0.14 0.34 -0.55 8.40 8.37 3pdzA1 ALA 69 HA 0.02 -0.01 0.44 -0.75 4.34 4.03 3pdzA1 ALA 69 HB3 0.01 0.06 -0.09 -0.04 1.41 1.35 3pdzA1 THR 70 H 0.01 0.09 0.09 -0.55 8.28 7.93 3pdzA1 THR 70 HA 0.06 0.27 -0.03 -0.75 4.39 3.93 3pdzA1 THR 70 HB 0.04 -0.09 0.24 -0.04 4.32 4.48 3pdzA1 THR 70 HG23 0.02 0.04 0.02 -0.04 1.22 1.26 3pdzA1 HIS 71 H 0.13 0.16 0.27 -0.55 8.41 8.43 3pdzA1 HIS 71 HA 0.04 0.11 0.29 -0.75 4.63 4.31 3pdzA1 HIS 71 HB2 0.04 0.03 -0.82 -0.04 3.26 2.47 3pdzA1 HIS 71 HB3 0.03 0.10 0.13 -0.04 3.20 3.42 3pdzA1 HIS 71 HD2 0.02 0.02 0.03 -0.04 6.97 6.99 3pdzA1 HIS 71 HE1 0.01 0.01 -0.10 -0.04 7.75 7.62 3pdzA1 LYS 72 H -0.35 0.15 -0.00 -0.55 8.42 7.66 3pdzA1 LYS 72 HA -0.49 0.08 0.30 -0.75 4.32 3.45 3pdzA1 LYS 72 HB2 -0.34 0.02 0.10 -0.04 1.87 1.61 3pdzA1 LYS 72 HB3 -0.15 0.01 -0.02 -0.04 1.79 1.59 3pdzA1 LYS 72 HG2 -0.12 0.02 -0.05 -0.04 1.46 1.27 3pdzA1 LYS 72 HG3 -0.16 0.02 0.02 -0.04 1.46 1.30 3pdzA1 LYS 72 HD2 -0.06 0.05 -0.03 -0.04 1.69 1.61 3pdzA1 LYS 72 HD3 -0.08 -0.00 -0.01 -0.04 1.68 1.55 3pdzA1 LYS 72 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.89 3pdzA1 LYS 72 HE3 -0.07 -0.06 -0.17 -0.04 2.99 2.66 3pdzA1 GLN 73 H -0.06 -0.06 -0.82 -0.55 8.47 6.98 3pdzA1 GLN 73 HA -0.03 0.10 0.33 -0.75 4.36 4.00 3pdzA1 GLN 73 HB2 -0.01 -0.29 0.06 -0.04 2.15 1.86 3pdzA1 GLN 73 HB3 0.00 0.20 -0.02 -0.04 2.02 2.17 3pdzA1 GLN 73 HG2 -0.00 0.17 -0.01 -0.04 2.40 2.51 3pdzA1 GLN 73 HG3 -0.01 0.01 0.04 -0.04 2.39 2.39 3pdzA1 GLN 73 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 3pdzA1 GLN 73 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 3pdzA1 ALA 74 H 0.01 0.41 -0.11 -0.55 8.40 8.16 3pdzA1 ALA 74 HA 0.00 0.10 0.41 -0.75 4.34 4.10 3pdzA1 ALA 74 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 3pdzA1 VAL 75 H 0.02 0.70 -0.12 -0.55 8.24 8.30 3pdzA1 VAL 75 HA 0.05 -0.06 0.27 -0.75 4.13 3.64 3pdzA1 VAL 75 HB -0.10 0.00 0.02 -0.04 2.12 2.01 3pdzA1 VAL 75 HG13 -0.05 0.06 -0.13 -0.04 0.97 0.80 3pdzA1 VAL 75 HG23 0.16 -0.02 -0.02 -0.04 0.95 1.03 3pdzA1 GLU 76 H -0.03 0.43 -0.63 -0.55 8.60 7.83 3pdzA1 GLU 76 HA -0.01 -0.02 0.43 -0.75 4.29 3.94 3pdzA1 GLU 76 HB2 -0.02 0.27 0.15 -0.04 2.09 2.46 3pdzA1 GLU 76 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 3pdzA1 GLU 76 HG2 -0.02 -0.07 0.01 -0.04 2.34 2.22 3pdzA1 GLU 76 HG3 -0.04 0.13 0.07 -0.04 2.34 2.46 3pdzA1 THR 77 H -0.00 0.28 -0.07 -0.55 8.28 7.94 3pdzA1 THR 77 HA -0.00 0.12 0.37 -0.75 4.39 4.12 3pdzA1 THR 77 HB -0.01 -0.03 -0.06 -0.04 4.32 4.18 3pdzA1 THR 77 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.13 3pdzA1 LEU 78 H 0.01 0.69 -0.07 -0.55 8.37 8.45 3pdzA1 LEU 78 HA 0.01 -0.03 0.23 -0.75 4.35 3.81 3pdzA1 LEU 78 HB2 0.02 0.03 -0.04 -0.04 1.64 1.61 3pdzA1 LEU 78 HB3 0.02 -0.10 -0.04 -0.04 1.64 1.48 3pdzA1 LEU 78 HG 0.02 0.24 -0.34 -0.04 1.64 1.52 3pdzA1 LEU 78 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.75 3pdzA1 LEU 78 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 3pdzA1 ARG 79 H 0.01 0.44 -0.35 -0.55 8.46 8.00 3pdzA1 ARG 79 HA 0.01 -0.08 0.46 -0.75 4.34 3.98 3pdzA1 ARG 79 HB2 0.01 0.18 0.19 -0.04 1.90 2.24 3pdzA1 ARG 79 HB3 0.00 0.03 0.15 -0.04 1.80 1.95 3pdzA1 ARG 79 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.61 3pdzA1 ARG 79 HG3 0.01 -0.11 0.05 -0.04 1.67 1.58 3pdzA1 ARG 79 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.13 3pdzA1 ARG 79 HD3 0.01 0.03 -0.02 -0.04 3.22 3.19 3pdzA1 ASN 80 H 0.00 0.77 0.03 -0.55 8.53 8.79 3pdzA1 ASN 80 HA 0.00 -0.07 0.35 -0.75 4.76 4.29 3pdzA1 ASN 80 HB2 -0.00 0.08 0.19 -0.04 2.88 3.11 3pdzA1 ASN 80 HB3 0.00 -0.08 0.14 -0.04 2.79 2.80 3pdzA1 ASN 80 HD21 -0.00 -0.08 0.01 -0.04 7.03 6.92 3pdzA1 ASN 80 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.64 3pdzA1 THR 81 H 0.01 0.72 0.11 -0.55 8.28 8.57 3pdzA1 THR 81 HA 0.01 0.17 0.75 -0.75 4.39 4.57 3pdzA1 THR 81 HB 0.02 -0.06 -0.11 -0.04 4.32 4.12 3pdzA1 THR 81 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 3pdzA1 GLY 82 H 0.01 0.19 0.03 -0.55 8.43 8.11 3pdzA1 GLY 82 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 3pdzA1 GLY 82 HA3 0.01 0.17 0.95 -0.51 4.01 4.63 3pdzA1 GLN 83 H 0.01 0.21 0.04 -0.55 8.47 8.18 3pdzA1 GLN 83 HA 0.01 0.08 0.43 -0.75 4.36 4.12 3pdzA1 GLN 83 HB2 0.01 0.02 0.08 -0.04 2.15 2.21 3pdzA1 GLN 83 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 3pdzA1 GLN 83 HG2 0.01 0.07 0.12 -0.04 2.40 2.56 3pdzA1 GLN 83 HG3 0.02 0.03 0.16 -0.04 2.39 2.56 3pdzA1 GLN 83 HE21 0.01 0.02 0.05 -0.04 6.97 7.01 3pdzA1 GLN 83 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 3pdzA1 VAL 84 H 0.02 0.14 0.10 -0.55 8.24 7.95 3pdzA1 VAL 84 HA 0.00 -0.02 1.03 -0.75 4.13 4.39 3pdzA1 VAL 84 HB 0.01 -0.01 0.04 -0.04 2.12 2.13 3pdzA1 VAL 84 HG13 -0.04 0.04 -0.13 -0.04 0.97 0.80 3pdzA1 VAL 84 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.83 3pdzA1 VAL 85 H 0.01 0.82 0.30 -0.55 8.24 8.82 3pdzA1 VAL 85 HA 0.04 0.19 0.75 -0.75 4.13 4.35 3pdzA1 VAL 85 HB 0.01 -0.04 -0.02 -0.04 2.12 2.03 3pdzA1 VAL 85 HG13 0.04 -0.06 -0.02 -0.04 0.97 0.89 3pdzA1 VAL 85 HG23 0.02 0.04 -0.15 -0.04 0.95 0.81 3pdzA1 HIS 86 H 0.12 0.33 -0.07 -0.55 8.41 8.24 3pdzA1 HIS 86 HA 0.02 0.25 0.82 -0.75 4.63 4.96 3pdzA1 HIS 86 HB2 0.01 0.02 -0.02 -0.04 3.26 3.23 3pdzA1 HIS 86 HB3 0.00 -0.09 0.21 -0.04 3.20 3.28 3pdzA1 HIS 86 HD2 0.01 0.02 -0.05 -0.04 6.97 6.90 3pdzA1 HIS 86 HE1 0.02 0.01 -0.16 -0.04 7.75 7.57 3pdzA1 LEU 87 H 0.14 0.87 0.14 -0.55 8.37 8.98 3pdzA1 LEU 87 HA 0.01 0.11 0.94 -0.75 4.35 4.66 3pdzA1 LEU 87 HB2 0.05 0.05 0.10 -0.04 1.64 1.81 3pdzA1 LEU 87 HB3 0.02 -0.10 0.03 -0.04 1.64 1.54 3pdzA1 LEU 87 HG 0.00 -0.01 0.16 -0.04 1.64 1.76 3pdzA1 LEU 87 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.84 3pdzA1 LEU 87 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 3pdzA1 LEU 88 H -0.05 0.22 0.05 -0.55 8.37 8.04 3pdzA1 LEU 88 HA -0.04 0.09 0.89 -0.75 4.35 4.53 3pdzA1 LEU 88 HB2 -0.08 -0.07 0.15 -0.04 1.64 1.60 3pdzA1 LEU 88 HB3 -0.07 0.11 -0.02 -0.04 1.64 1.62 3pdzA1 LEU 88 HG -0.12 0.06 -0.09 -0.04 1.64 1.44 3pdzA1 LEU 88 HD13 -0.14 -0.01 -0.43 -0.04 0.93 0.31 3pdzA1 LEU 88 HD23 -0.16 0.02 -0.10 -0.04 0.89 0.60 3pdzA1 LEU 89 H -0.29 0.37 0.45 -0.55 8.37 8.36 3pdzA1 LEU 89 HA -0.23 -0.16 1.07 -0.75 4.35 4.27 3pdzA1 LEU 89 HB2 -0.87 0.03 -0.06 -0.04 1.64 0.70 3pdzA1 LEU 89 HB3 -0.30 -0.04 -0.34 -0.04 1.64 0.92 3pdzA1 LEU 89 HG -0.28 0.10 -0.01 -0.04 1.64 1.40 3pdzA1 LEU 89 HD13 0.03 -0.00 -0.13 -0.04 0.93 0.79 3pdzA1 LEU 89 HD23 -0.08 -0.07 -0.30 -0.04 0.89 0.41 3pdzA1 GLU 90 H -0.37 0.38 0.27 -0.55 8.60 8.33 3pdzA1 GLU 90 HA -0.21 0.01 1.00 -0.75 4.29 4.34 3pdzA1 GLU 90 HB2 -0.09 0.05 0.02 -0.04 2.09 2.02 3pdzA1 GLU 90 HB3 -0.14 0.02 0.05 -0.04 1.99 1.88 3pdzA1 GLU 90 HG2 -0.06 -0.08 -0.40 -0.04 2.34 1.76 3pdzA1 GLU 90 HG3 -0.02 0.13 -0.19 -0.04 2.34 2.22 3pdzA1 LYS 91 H 0.04 0.65 0.25 -0.55 8.42 8.81 3pdzA1 LYS 91 HA 0.28 -0.03 0.38 -0.75 4.32 4.20 3pdzA1 LYS 91 HB2 0.17 0.08 0.10 -0.04 1.87 2.17 3pdzA1 LYS 91 HB3 0.08 -0.16 0.18 -0.04 1.79 1.84 3pdzA1 LYS 91 HG2 0.05 -0.05 -0.04 -0.04 1.46 1.38 3pdzA1 LYS 91 HG3 0.08 0.14 -0.15 -0.04 1.46 1.49 3pdzA1 LYS 91 HD2 0.21 -0.05 -0.04 -0.04 1.69 1.77 3pdzA1 LYS 91 HD3 0.02 -0.00 -0.06 -0.04 1.68 1.60 3pdzA1 LYS 91 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.88 3pdzA1 LYS 91 HE3 0.03 0.02 -0.04 -0.04 2.99 2.97 3pdzA1 GLY 92 H 0.11 0.03 0.34 -0.55 8.43 8.37 3pdzA1 GLY 92 HA2 0.09 -0.04 0.58 -0.51 4.01 4.13 3pdzA1 GLY 92 HA3 0.09 0.26 0.46 -0.51 4.01 4.31 3pdzA1 GLN 93 H 0.14 0.05 0.20 -0.55 8.47 8.31 3pdzA1 GLN 93 HA 0.05 0.10 0.60 -0.75 4.36 4.37 3pdzA1 GLN 93 HB2 0.05 0.06 0.05 -0.04 2.15 2.28 3pdzA1 GLN 93 HB3 0.04 -0.05 0.16 -0.04 2.02 2.13 3pdzA1 GLN 93 HG2 0.04 -0.03 0.04 -0.04 2.40 2.41 3pdzA1 GLN 93 HG3 0.07 0.01 0.10 -0.04 2.39 2.54 3pdzA1 GLN 93 HE21 0.05 -0.00 0.05 -0.04 6.97 7.03 3pdzA1 GLN 93 HE22 0.04 0.00 0.01 -0.04 7.69 7.71 3pdzA1 SER 94 H 0.03 0.07 0.11 -0.55 8.46 8.12 3pdzA1 SER 94 HA 0.03 0.18 0.63 -0.75 4.49 4.59 3pdzA1 SER 94 HB2 0.02 -0.00 0.08 -0.04 3.95 4.00 3pdzA1 SER 94 HB3 0.01 -0.03 0.02 -0.04 3.93 3.89 3pdzA1 PRO 95 HA -0.03 0.08 0.35 -0.51 4.44 4.33 3pdzA1 PRO 95 HB2 -0.01 -0.05 0.10 -0.04 2.28 2.28 3pdzA1 PRO 95 HB3 -0.02 0.03 0.07 -0.04 2.02 2.07 3pdzA1 PRO 95 HG2 -0.00 0.03 0.09 -0.04 2.03 2.10 3pdzA1 PRO 95 HG3 -0.01 0.05 0.09 -0.04 2.03 2.13 3pdzA1 PRO 95 HD2 0.01 0.09 0.18 -0.04 3.68 3.91 3pdzA1 PRO 95 HD3 0.02 0.17 0.20 -0.04 3.65 3.99 3pdzA1 THR 96 H -0.00 0.10 -0.15 -0.55 8.28 7.69 3pdzA1 THR 96 HA -0.01 0.25 0.59 -0.75 4.39 4.47 3pdzA1 THR 96 HB -0.01 0.02 -0.02 -0.04 4.32 4.27 3pdzA1 THR 96 HG23 -0.00 -0.00 0.02 -0.04 1.22 1.20