============================================================================= 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 -6.620 2.882 -3.145 -99.200 -91.000 HIS 32 0.900 -5.594 -12.290 2.465 -99.200 -91.000 TYR 36 0.840 -5.050 -4.299 5.899 -99.200 -91.000 HIS 53 0.900 -5.240 8.300 0.271 -99.200 -91.000 HIS 71 0.900 5.876 -3.574 8.277 -99.200 -91.000 HIS 86 0.900 -0.264 0.858 -12.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3pdzA2 PRO 1 HA 0.00 -0.05 0.14 -0.51 4.44 4.02 3pdzA2 PRO 1 HB2 0.00 -0.01 0.18 -0.04 2.28 2.41 3pdzA2 PRO 1 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.04 3pdzA2 PRO 1 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 3pdzA2 PRO 1 HG3 0.00 -0.01 0.04 -0.04 2.03 2.02 3pdzA2 PRO 1 HD2 0.00 0.00 -0.03 -0.04 3.68 3.62 3pdzA2 PRO 1 HD3 0.00 -0.01 0.02 -0.04 3.65 3.62 3pdzA2 LYS 2 H 0.01 0.24 0.14 -0.55 8.42 8.25 3pdzA2 LYS 2 HA 0.01 0.11 0.64 -0.75 4.32 4.33 3pdzA2 LYS 2 HB2 0.01 -0.06 -0.10 -0.04 1.87 1.67 3pdzA2 LYS 2 HB3 0.01 0.09 -0.01 -0.04 1.79 1.83 3pdzA2 LYS 2 HG2 0.00 0.21 0.21 -0.04 1.46 1.85 3pdzA2 LYS 2 HG3 0.00 -0.05 -0.07 -0.04 1.46 1.30 3pdzA2 LYS 2 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 3pdzA2 LYS 2 HD3 0.01 -0.02 0.07 -0.04 1.68 1.70 3pdzA2 LYS 2 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3pdzA2 LYS 2 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 3pdzA2 PRO 3 HA 0.02 0.07 0.43 -0.51 4.44 4.45 3pdzA2 PRO 3 HB2 0.02 -0.03 0.17 -0.04 2.28 2.41 3pdzA2 PRO 3 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 3pdzA2 PRO 3 HG2 0.01 0.05 -0.00 -0.04 2.03 2.05 3pdzA2 PRO 3 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 3pdzA2 PRO 3 HD2 0.01 0.13 0.20 -0.04 3.68 3.98 3pdzA2 PRO 3 HD3 0.01 0.14 0.14 -0.04 3.65 3.91 3pdzA2 GLY 4 H 0.03 0.17 0.17 -0.55 8.43 8.26 3pdzA2 GLY 4 HA2 0.02 0.02 0.39 -0.51 4.01 3.93 3pdzA2 GLY 4 HA3 0.02 0.15 0.56 -0.51 4.01 4.23 3pdzA2 ASP 5 H 0.03 0.03 -0.62 -0.55 8.40 7.30 3pdzA2 ASP 5 HA 0.02 0.07 0.42 -0.75 4.63 4.39 3pdzA2 ASP 5 HB2 0.05 -0.07 0.04 -0.04 2.71 2.69 3pdzA2 ASP 5 HB3 0.05 0.06 0.04 -0.04 2.70 2.81 3pdzA2 ILE 6 H 0.03 0.14 0.22 -0.55 8.25 8.09 3pdzA2 ILE 6 HA -0.03 0.01 1.05 -0.75 4.18 4.46 3pdzA2 ILE 6 HB -0.01 -0.05 0.15 -0.04 1.89 1.94 3pdzA2 ILE 6 HG12 -0.06 -0.05 -0.02 -0.04 1.49 1.31 3pdzA2 ILE 6 HG13 -0.11 0.16 0.13 -0.04 1.21 1.35 3pdzA2 ILE 6 HG23 -0.06 0.02 -0.20 -0.04 0.93 0.66 3pdzA2 ILE 6 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.74 3pdzA2 PHE 7 H -0.27 0.42 0.06 -0.55 8.34 7.99 3pdzA2 PHE 7 HA -0.00 0.16 0.78 -0.75 4.62 4.81 3pdzA2 PHE 7 HB2 0.01 0.06 0.01 -0.04 3.15 3.18 3pdzA2 PHE 7 HB3 -0.01 0.01 -0.30 -0.04 3.06 2.72 3pdzA2 PHE 7 HD2 0.00 0.03 -0.44 -0.04 7.28 6.84 3pdzA2 PHE 7 HE2 0.03 -0.02 -0.23 -0.04 7.38 7.12 3pdzA2 PHE 7 HZ 0.06 -0.08 -0.10 -0.04 7.32 7.17 3pdzA2 GLU 8 H 0.21 0.22 0.14 -0.55 8.60 8.63 3pdzA2 GLU 8 HA -0.07 0.10 1.26 -0.75 4.29 4.82 3pdzA2 GLU 8 HB2 -0.11 0.02 -0.32 -0.04 2.09 1.64 3pdzA2 GLU 8 HB3 -0.11 -0.05 -0.12 -0.04 1.99 1.67 3pdzA2 GLU 8 HG2 0.15 0.01 0.01 -0.04 2.34 2.47 3pdzA2 GLU 8 HG3 0.18 0.02 -0.13 -0.04 2.34 2.36 3pdzA2 VAL 9 H 0.05 0.96 0.37 -0.55 8.24 9.07 3pdzA2 VAL 9 HA 0.17 0.17 0.86 -0.75 4.13 4.57 3pdzA2 VAL 9 HB 0.18 0.11 -0.14 -0.04 2.12 2.23 3pdzA2 VAL 9 HG13 0.09 -0.04 0.07 -0.04 0.97 1.05 3pdzA2 VAL 9 HG23 0.07 -0.03 -0.12 -0.04 0.95 0.83 3pdzA2 GLU 10 H 0.12 0.23 0.08 -0.55 8.60 8.48 3pdzA2 GLU 10 HA 0.16 0.32 0.97 -0.75 4.29 4.98 3pdzA2 GLU 10 HB2 0.16 -0.02 -0.06 -0.04 2.09 2.12 3pdzA2 GLU 10 HB3 0.06 0.02 0.17 -0.04 1.99 2.20 3pdzA2 GLU 10 HG2 -0.00 0.05 -0.18 -0.04 2.34 2.16 3pdzA2 GLU 10 HG3 -0.14 -0.03 -0.07 -0.04 2.34 2.07 3pdzA2 LEU 11 H 0.07 0.56 0.05 -0.55 8.37 8.50 3pdzA2 LEU 11 HA 0.03 0.18 0.65 -0.75 4.35 4.45 3pdzA2 LEU 11 HB2 0.03 -0.04 0.01 -0.04 1.64 1.60 3pdzA2 LEU 11 HB3 0.02 -0.00 -0.10 -0.04 1.64 1.52 3pdzA2 LEU 11 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 3pdzA2 LEU 11 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 3pdzA2 LEU 11 HD23 0.01 0.05 -0.28 -0.04 0.89 0.63 3pdzA2 ALA 12 H 0.01 0.20 0.09 -0.55 8.40 8.16 3pdzA2 ALA 12 HA 0.01 0.05 0.87 -0.75 4.34 4.51 3pdzA2 ALA 12 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 3pdzA2 LYS 13 H 0.01 -0.03 0.21 -0.55 8.42 8.05 3pdzA2 LYS 13 HA 0.01 0.14 0.42 -0.75 4.32 4.14 3pdzA2 LYS 13 HB2 0.02 -0.21 -0.58 -0.04 1.87 1.06 3pdzA2 LYS 13 HB3 0.01 0.46 -0.53 -0.04 1.79 1.70 3pdzA2 LYS 13 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 3pdzA2 LYS 13 HG3 0.01 -0.26 -0.08 -0.04 1.46 1.09 3pdzA2 LYS 13 HD2 0.01 -0.07 0.10 -0.04 1.69 1.68 3pdzA2 LYS 13 HD3 0.01 0.19 -0.03 -0.04 1.68 1.80 3pdzA2 LYS 13 HE2 0.01 0.13 0.08 -0.04 2.99 3.16 3pdzA2 LYS 13 HE3 0.01 -0.08 0.12 -0.04 2.99 2.99 3pdzA2 ASN 14 H 0.00 0.15 0.01 -0.55 8.53 8.15 3pdzA2 ASN 14 HA 0.00 0.11 0.64 -0.75 4.76 4.77 3pdzA2 ASN 14 HB2 0.00 0.07 0.24 -0.04 2.88 3.15 3pdzA2 ASN 14 HB3 0.00 -0.08 0.21 -0.04 2.79 2.88 3pdzA2 ASN 14 HD21 0.00 -0.00 0.17 -0.04 7.03 7.16 3pdzA2 ASN 14 HD22 0.00 -0.02 0.02 -0.04 7.74 7.69 3pdzA2 ASP 15 H 0.00 0.46 -0.22 -0.55 8.40 8.09 3pdzA2 ASP 15 HA 0.00 0.02 0.41 -0.75 4.63 4.30 3pdzA2 ASP 15 HB2 0.00 0.16 -0.26 -0.04 2.71 2.57 3pdzA2 ASP 15 HB3 0.00 0.03 -0.07 -0.04 2.70 2.63 3pdzA2 ASN 16 H 0.00 0.42 0.16 -0.55 8.53 8.57 3pdzA2 ASN 16 HA 0.00 0.04 0.60 -0.75 4.76 4.65 3pdzA2 ASN 16 HB2 0.00 0.04 -0.30 -0.04 2.88 2.58 3pdzA2 ASN 16 HB3 0.00 -0.02 0.03 -0.04 2.79 2.76 3pdzA2 ASN 16 HD21 0.00 -0.05 0.04 -0.04 7.03 6.97 3pdzA2 ASN 16 HD22 0.00 0.03 0.05 -0.04 7.74 7.78 3pdzA2 SER 17 H 0.00 0.10 0.21 -0.55 8.46 8.22 3pdzA2 SER 17 HA 0.01 0.21 0.70 -0.75 4.49 4.66 3pdzA2 SER 17 HB2 0.00 0.01 0.21 -0.04 3.95 4.13 3pdzA2 SER 17 HB3 0.01 -0.02 0.23 -0.04 3.93 4.11 3pdzA2 LEU 18 H 0.01 0.18 0.17 -0.55 8.37 8.18 3pdzA2 LEU 18 HA 0.00 0.09 0.64 -0.75 4.35 4.33 3pdzA2 LEU 18 HB2 0.01 0.09 0.08 -0.04 1.64 1.78 3pdzA2 LEU 18 HB3 0.01 -0.23 0.18 -0.04 1.64 1.55 3pdzA2 LEU 18 HG 0.01 0.04 -0.04 -0.04 1.64 1.61 3pdzA2 LEU 18 HD13 0.01 0.00 -0.14 -0.04 0.93 0.77 3pdzA2 LEU 18 HD23 0.01 0.07 0.01 -0.04 0.89 0.94 3pdzA2 GLY 19 H -0.00 0.11 0.12 -0.55 8.43 8.11 3pdzA2 GLY 19 HA2 0.00 0.27 0.58 -0.51 4.01 4.35 3pdzA2 GLY 19 HA3 -0.00 -0.11 0.56 -0.51 4.01 3.94 3pdzA2 ILE 20 H 0.01 0.17 0.15 -0.55 8.25 8.02 3pdzA2 ILE 20 HA -0.00 -0.01 1.12 -0.75 4.18 4.53 3pdzA2 ILE 20 HB 0.00 -0.12 0.05 -0.04 1.89 1.78 3pdzA2 ILE 20 HG12 -0.00 0.46 0.31 -0.04 1.49 2.22 3pdzA2 ILE 20 HG13 -0.02 -0.07 -0.10 -0.04 1.21 0.99 3pdzA2 ILE 20 HG23 0.01 0.01 -0.28 -0.04 0.93 0.63 3pdzA2 ILE 20 HD13 0.01 -0.01 -0.31 -0.04 0.88 0.52 3pdzA2 SER 21 H 0.00 0.30 0.19 -0.55 8.46 8.41 3pdzA2 SER 21 HA 0.01 0.16 0.79 -0.75 4.49 4.70 3pdzA2 SER 21 HB2 0.00 0.04 0.04 -0.04 3.95 3.99 3pdzA2 SER 21 HB3 -0.00 -0.03 0.18 -0.04 3.93 4.03 3pdzA2 VAL 22 H 0.02 0.26 0.18 -0.55 8.24 8.15 3pdzA2 VAL 22 HA -0.03 -0.16 0.84 -0.75 4.13 4.03 3pdzA2 VAL 22 HB 0.04 0.04 -0.03 -0.04 2.12 2.13 3pdzA2 VAL 22 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 3pdzA2 VAL 22 HG23 0.19 0.02 -0.05 -0.04 0.95 1.07 3pdzA2 THR 23 H -0.10 0.33 0.19 -0.55 8.28 8.15 3pdzA2 THR 23 HA -0.74 0.13 0.63 -0.75 4.39 3.65 3pdzA2 THR 23 HB -0.08 0.08 0.02 -0.04 4.32 4.30 3pdzA2 THR 23 HG23 -0.12 0.00 0.11 -0.04 1.22 1.17 3pdzA2 GLY 24 H -0.07 0.16 0.17 -0.55 8.43 8.14 3pdzA2 GLY 24 HA2 0.01 0.07 0.39 -0.51 4.01 3.97 3pdzA2 GLY 24 HA3 0.04 0.13 0.55 -0.51 4.01 4.22 3pdzA2 GLY 25 H 0.18 0.23 0.26 -0.55 8.43 8.55 3pdzA2 GLY 25 HA2 0.14 0.35 0.10 -0.51 4.01 4.09 3pdzA2 GLY 25 HA3 0.14 -0.10 0.03 -0.51 4.01 3.58 3pdzA2 VAL 26 H 0.09 0.58 0.34 -0.55 8.24 8.70 3pdzA2 VAL 26 HA 0.03 -0.06 0.39 -0.75 4.13 3.73 3pdzA2 VAL 26 HB 0.02 0.07 -0.11 -0.04 2.12 2.06 3pdzA2 VAL 26 HG13 0.03 0.00 0.11 -0.04 0.97 1.08 3pdzA2 VAL 26 HG23 0.04 -0.01 0.00 -0.04 0.95 0.95 3pdzA2 ASN 27 H 0.01 0.06 0.05 -0.55 8.53 8.10 3pdzA2 ASN 27 HA 0.02 0.17 0.35 -0.75 4.76 4.55 3pdzA2 ASN 27 HB2 0.02 0.08 0.27 -0.04 2.88 3.20 3pdzA2 ASN 27 HB3 -0.00 -0.05 0.25 -0.04 2.79 2.95 3pdzA2 ASN 27 HD21 -0.00 0.03 0.02 -0.04 7.03 7.04 3pdzA2 ASN 27 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 3pdzA2 THR 28 H 0.02 0.40 -0.15 -0.55 8.28 8.01 3pdzA2 THR 28 HA 0.01 0.20 0.61 -0.75 4.39 4.46 3pdzA2 THR 28 HB 0.01 -0.12 -0.08 -0.04 4.32 4.09 3pdzA2 THR 28 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 3pdzA2 SER 29 H -0.00 0.02 0.06 -0.55 8.46 7.99 3pdzA2 SER 29 HA -0.03 0.20 0.68 -0.75 4.49 4.59 3pdzA2 SER 29 HB2 -0.06 -0.05 -0.01 -0.04 3.95 3.79 3pdzA2 SER 29 HB3 -0.04 0.05 0.07 -0.04 3.93 3.97 3pdzA2 VAL 30 H -0.02 0.04 -0.01 -0.55 8.24 7.70 3pdzA2 VAL 30 HA -0.25 0.14 0.41 -0.75 4.13 3.67 3pdzA2 VAL 30 HB 0.20 -0.17 0.17 -0.04 2.12 2.28 3pdzA2 VAL 30 HG13 -0.04 0.05 0.05 -0.04 0.97 0.98 3pdzA2 VAL 30 HG23 0.09 0.01 -0.21 -0.04 0.95 0.79 3pdzA2 ARG 31 H 0.14 0.09 0.11 -0.55 8.46 8.24 3pdzA2 ARG 31 HA 0.04 0.17 0.38 -0.75 4.34 4.19 3pdzA2 ARG 31 HB2 0.13 0.05 0.12 -0.04 1.90 2.16 3pdzA2 ARG 31 HB3 0.33 -0.16 0.13 -0.04 1.80 2.06 3pdzA2 ARG 31 HG2 -0.29 -0.02 -0.17 -0.04 1.67 1.14 3pdzA2 ARG 31 HG3 -0.04 0.07 0.05 -0.04 1.67 1.71 3pdzA2 ARG 31 HD2 0.04 -0.01 0.02 -0.04 3.22 3.22 3pdzA2 ARG 31 HD3 -0.17 -0.01 -0.02 -0.04 3.22 2.99 3pdzA2 HIS 32 H 0.32 -0.19 -0.13 -0.55 8.41 7.86 3pdzA2 HIS 32 HA 0.02 0.23 0.41 -0.75 4.63 4.54 3pdzA2 HIS 32 HB2 0.02 0.02 -0.03 -0.04 3.26 3.24 3pdzA2 HIS 32 HB3 0.02 0.22 -0.06 -0.04 3.20 3.34 3pdzA2 HIS 32 HD2 0.01 0.08 -0.09 -0.04 6.97 6.92 3pdzA2 HIS 32 HE1 0.02 0.04 -0.02 -0.04 7.75 7.75 3pdzA2 GLY 33 H -0.32 -0.12 0.20 -0.55 8.43 7.65 3pdzA2 GLY 33 HA2 -0.04 0.34 0.45 -0.51 4.01 4.25 3pdzA2 GLY 33 HA3 -0.18 -0.24 0.54 -0.51 4.01 3.62 3pdzA2 GLY 34 H 0.02 -0.24 0.22 -0.55 8.43 7.88 3pdzA2 GLY 34 HA2 -0.07 0.24 0.67 -0.51 4.01 4.33 3pdzA2 GLY 34 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 3pdzA2 ILE 35 H -0.08 0.30 0.23 -0.55 8.25 8.15 3pdzA2 ILE 35 HA 0.15 0.02 0.78 -0.75 4.18 4.38 3pdzA2 ILE 35 HB -0.00 0.09 0.13 -0.04 1.89 2.07 3pdzA2 ILE 35 HG12 0.14 -0.05 -0.00 -0.04 1.49 1.53 3pdzA2 ILE 35 HG13 0.10 0.07 0.08 -0.04 1.21 1.41 3pdzA2 ILE 35 HG23 -0.03 -0.06 -0.14 -0.04 0.93 0.65 3pdzA2 ILE 35 HD13 0.12 -0.02 -0.13 -0.04 0.88 0.81 3pdzA2 TYR 36 H 0.19 0.27 0.19 -0.55 8.29 8.38 3pdzA2 TYR 36 HA 0.02 0.36 0.58 -0.75 4.56 4.76 3pdzA2 TYR 36 HB2 0.00 -0.12 0.09 -0.04 3.06 2.99 3pdzA2 TYR 36 HB3 0.01 0.09 -0.01 -0.04 2.98 3.03 3pdzA2 TYR 36 HD2 0.02 0.02 -0.19 -0.04 7.15 6.96 3pdzA2 TYR 36 HE2 0.03 -0.02 -0.05 -0.04 6.85 6.77 3pdzA2 VAL 37 H 0.03 0.35 0.04 -0.55 8.24 8.12 3pdzA2 VAL 37 HA 0.02 -0.09 0.47 -0.75 4.13 3.78 3pdzA2 VAL 37 HB 0.02 -0.00 -0.06 -0.04 2.12 2.04 3pdzA2 VAL 37 HG13 0.03 -0.01 0.05 -0.04 0.97 1.00 3pdzA2 VAL 37 HG23 0.05 -0.01 -0.47 -0.04 0.95 0.48 3pdzA2 LYS 38 H -0.00 0.34 0.43 -0.55 8.42 8.63 3pdzA2 LYS 38 HA 0.01 0.15 0.67 -0.75 4.32 4.39 3pdzA2 LYS 38 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.84 3pdzA2 LYS 38 HB3 -0.04 0.03 0.07 -0.04 1.79 1.81 3pdzA2 LYS 38 HG2 -0.01 0.05 0.11 -0.04 1.46 1.57 3pdzA2 LYS 38 HG3 -0.00 0.00 -0.42 -0.04 1.46 1.00 3pdzA2 LYS 38 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 3pdzA2 LYS 38 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 3pdzA2 LYS 38 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.85 3pdzA2 LYS 38 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.87 3pdzA2 ALA 39 H 0.01 0.32 0.21 -0.55 8.40 8.39 3pdzA2 ALA 39 HA 0.02 0.05 0.33 -0.75 4.34 3.99 3pdzA2 ALA 39 HB3 0.01 0.06 -0.05 -0.04 1.41 1.39 3pdzA2 VAL 40 H 0.00 0.25 0.06 -0.55 8.24 8.01 3pdzA2 VAL 40 HA -0.02 -0.01 0.78 -0.75 4.13 4.13 3pdzA2 VAL 40 HB -0.04 0.07 -0.05 -0.04 2.12 2.06 3pdzA2 VAL 40 HG13 -0.10 -0.01 -0.29 -0.04 0.97 0.54 3pdzA2 VAL 40 HG23 -0.03 0.01 0.06 -0.04 0.95 0.95 3pdzA2 ILE 41 H -0.01 0.06 0.36 -0.55 8.25 8.11 3pdzA2 ILE 41 HA -0.00 0.19 0.61 -0.75 4.18 4.22 3pdzA2 ILE 41 HB -0.00 0.29 0.22 -0.04 1.89 2.36 3pdzA2 ILE 41 HG12 0.00 -0.05 -0.06 -0.04 1.49 1.34 3pdzA2 ILE 41 HG13 0.00 0.09 -0.03 -0.04 1.21 1.23 3pdzA2 ILE 41 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.73 3pdzA2 ILE 41 HD13 -0.00 0.01 -0.21 -0.04 0.88 0.64 3pdzA2 PRO 42 HA -0.01 0.05 0.28 -0.51 4.44 4.25 3pdzA2 PRO 42 HB2 -0.00 0.02 0.24 -0.04 2.28 2.49 3pdzA2 PRO 42 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 3pdzA2 PRO 42 HG2 -0.00 0.03 0.11 -0.04 2.03 2.12 3pdzA2 PRO 42 HG3 -0.00 0.09 0.11 -0.04 2.03 2.19 3pdzA2 PRO 42 HD2 -0.00 0.06 0.16 -0.04 3.68 3.85 3pdzA2 PRO 42 HD3 -0.00 0.33 0.41 -0.04 3.65 4.35 3pdzA2 GLN 43 H -0.01 0.67 0.45 -0.55 8.47 9.04 3pdzA2 GLN 43 HA -0.00 0.18 0.73 -0.75 4.36 4.52 3pdzA2 GLN 43 HB2 -0.00 -0.08 -0.23 -0.04 2.15 1.80 3pdzA2 GLN 43 HB3 0.00 -0.02 -0.08 -0.04 2.02 1.88 3pdzA2 GLN 43 HG2 -0.00 0.08 0.13 -0.04 2.40 2.58 3pdzA2 GLN 43 HG3 0.00 -0.01 -0.13 -0.04 2.39 2.21 3pdzA2 GLN 43 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 3pdzA2 GLN 43 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.63 3pdzA2 GLY 44 H -0.00 0.19 0.31 -0.55 8.43 8.38 3pdzA2 GLY 44 HA2 -0.00 0.27 0.61 -0.51 4.01 4.38 3pdzA2 GLY 44 HA3 -0.00 0.02 -0.04 -0.51 4.01 3.48 3pdzA2 ALA 45 H -0.00 0.44 0.04 -0.55 8.40 8.34 3pdzA2 ALA 45 HA -0.00 0.08 0.32 -0.75 4.34 3.98 3pdzA2 ALA 45 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 3pdzA2 ALA 46 H -0.01 -0.08 -0.73 -0.55 8.40 7.04 3pdzA2 ALA 46 HA -0.01 0.11 0.46 -0.75 4.34 4.14 3pdzA2 ALA 46 HB3 -0.01 -0.01 0.00 -0.04 1.41 1.34 3pdzA2 GLU 47 H -0.02 0.12 -0.10 -0.55 8.60 8.05 3pdzA2 GLU 47 HA -0.05 0.05 0.23 -0.75 4.29 3.77 3pdzA2 GLU 47 HB2 -0.02 0.07 -0.27 -0.04 2.09 1.83 3pdzA2 GLU 47 HB3 -0.02 0.02 -0.38 -0.04 1.99 1.57 3pdzA2 GLU 47 HG2 -0.01 -0.28 0.35 -0.04 2.34 2.35 3pdzA2 GLU 47 HG3 -0.01 0.21 0.07 -0.04 2.34 2.57 3pdzA2 SER 48 H -0.02 0.24 -0.39 -0.55 8.46 7.75 3pdzA2 SER 48 HA -0.01 0.07 0.24 -0.75 4.49 4.03 3pdzA2 SER 48 HB2 -0.01 0.02 -0.03 -0.04 3.95 3.89 3pdzA2 SER 48 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.91 3pdzA2 ASP 49 H -0.01 0.30 -0.08 -0.55 8.40 8.06 3pdzA2 ASP 49 HA -0.00 0.05 0.36 -0.75 4.63 4.28 3pdzA2 ASP 49 HB2 -0.00 0.15 0.20 -0.04 2.71 3.01 3pdzA2 ASP 49 HB3 -0.00 -0.06 -0.08 -0.04 2.70 2.52 3pdzA2 GLY 50 H -0.04 0.42 -0.32 -0.55 8.43 7.94 3pdzA2 GLY 50 HA2 -0.13 -0.03 0.24 -0.51 4.01 3.58 3pdzA2 GLY 50 HA3 -0.06 0.14 0.50 -0.51 4.01 4.08 3pdzA2 ARG 51 H -0.05 0.07 0.03 -0.55 8.46 7.95 3pdzA2 ARG 51 HA 0.03 0.20 0.50 -0.75 4.34 4.32 3pdzA2 ARG 51 HB2 0.02 -0.10 0.08 -0.04 1.90 1.85 3pdzA2 ARG 51 HB3 0.08 -0.07 -0.06 -0.04 1.80 1.70 3pdzA2 ARG 51 HG2 0.02 0.09 -0.20 -0.04 1.67 1.55 3pdzA2 ARG 51 HG3 0.03 -0.04 -0.15 -0.04 1.67 1.46 3pdzA2 ARG 51 HD2 0.06 -0.03 -0.12 -0.04 3.22 3.09 3pdzA2 ARG 51 HD3 0.09 -0.05 0.04 -0.04 3.22 3.26 3pdzA2 ILE 52 H -0.06 -0.05 -0.03 -0.55 8.25 7.56 3pdzA2 ILE 52 HA 0.15 0.14 0.47 -0.75 4.18 4.19 3pdzA2 ILE 52 HB 0.02 -0.02 0.01 -0.04 1.89 1.86 3pdzA2 ILE 52 HG12 0.03 -0.06 -0.08 -0.04 1.49 1.34 3pdzA2 ILE 52 HG13 0.05 0.06 -0.08 -0.04 1.21 1.20 3pdzA2 ILE 52 HG23 -0.05 -0.02 -0.24 -0.04 0.93 0.58 3pdzA2 ILE 52 HD13 0.10 0.01 -0.01 -0.04 0.88 0.94 3pdzA2 HIS 53 H 0.17 0.15 0.08 -0.55 8.41 8.27 3pdzA2 HIS 53 HA 0.03 0.12 0.56 -0.75 4.63 4.58 3pdzA2 HIS 53 HB2 0.05 -0.03 -0.09 -0.04 3.26 3.15 3pdzA2 HIS 53 HB3 0.02 0.03 0.00 -0.04 3.20 3.20 3pdzA2 HIS 53 HD2 -0.02 -0.08 -0.01 -0.04 6.97 6.81 3pdzA2 HIS 53 HE1 -0.11 0.08 -0.06 -0.04 7.75 7.61 3pdzA2 LYS 54 H 0.13 0.17 0.03 -0.55 8.42 8.20 3pdzA2 LYS 54 HA 0.06 -0.10 0.02 -0.75 4.32 3.55 3pdzA2 LYS 54 HB2 0.08 -0.02 0.12 -0.04 1.87 2.01 3pdzA2 LYS 54 HB3 0.07 0.11 -0.10 -0.04 1.79 1.83 3pdzA2 LYS 54 HG2 0.04 0.30 0.03 -0.04 1.46 1.78 3pdzA2 LYS 54 HG3 0.04 -0.17 0.12 -0.04 1.46 1.41 3pdzA2 LYS 54 HD2 0.03 -0.04 0.09 -0.04 1.69 1.72 3pdzA2 LYS 54 HD3 0.04 -0.02 0.03 -0.04 1.68 1.69 3pdzA2 LYS 54 HE2 0.03 0.25 0.11 -0.04 2.99 3.35 3pdzA2 LYS 54 HE3 0.02 -0.05 0.06 -0.04 2.99 2.98 3pdzA2 GLY 55 H 0.08 0.44 -0.04 -0.55 8.43 8.35 3pdzA2 GLY 55 HA2 0.16 -0.00 0.17 -0.51 4.01 3.83 3pdzA2 GLY 55 HA3 0.16 0.04 0.32 -0.51 4.01 4.02 3pdzA2 ASP 56 H 0.08 0.17 -0.25 -0.55 8.40 7.86 3pdzA2 ASP 56 HA 0.09 0.09 0.50 -0.75 4.63 4.55 3pdzA2 ASP 56 HB2 0.10 -0.06 0.17 -0.04 2.71 2.88 3pdzA2 ASP 56 HB3 0.08 -0.04 -0.08 -0.04 2.70 2.62 3pdzA2 ARG 57 H -0.12 0.34 0.27 -0.55 8.46 8.40 3pdzA2 ARG 57 HA -0.65 0.44 0.71 -0.75 4.34 4.08 3pdzA2 ARG 57 HB2 -0.19 -0.01 0.21 -0.04 1.90 1.87 3pdzA2 ARG 57 HB3 -0.28 -0.05 0.03 -0.04 1.80 1.45 3pdzA2 ARG 57 HG2 -0.43 -0.07 0.00 -0.04 1.67 1.14 3pdzA2 ARG 57 HG3 -0.40 0.13 0.05 -0.04 1.67 1.40 3pdzA2 ARG 57 HD2 0.01 0.07 -0.36 -0.04 3.22 2.90 3pdzA2 ARG 57 HD3 0.00 -0.05 -0.07 -0.04 3.22 3.07 3pdzA2 VAL 58 H -0.23 0.42 0.23 -0.55 8.24 8.11 3pdzA2 VAL 58 HA -0.19 0.04 0.72 -0.75 4.13 3.95 3pdzA2 VAL 58 HB -0.09 0.06 -0.05 -0.04 2.12 1.99 3pdzA2 VAL 58 HG13 -0.07 0.05 -0.09 -0.04 0.97 0.81 3pdzA2 VAL 58 HG23 -0.06 -0.03 0.02 -0.04 0.95 0.83 3pdzA2 LEU 59 H -0.16 0.36 0.38 -0.55 8.37 8.41 3pdzA2 LEU 59 HA -0.08 0.07 0.91 -0.75 4.35 4.50 3pdzA2 LEU 59 HB2 -0.10 0.20 0.08 -0.04 1.64 1.79 3pdzA2 LEU 59 HB3 -0.05 -0.09 0.12 -0.04 1.64 1.58 3pdzA2 LEU 59 HG -0.12 0.10 -0.17 -0.04 1.64 1.41 3pdzA2 LEU 59 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 3pdzA2 LEU 59 HD23 -0.04 -0.03 -0.20 -0.04 0.89 0.57 3pdzA2 ALA 60 H -0.11 0.22 0.15 -0.55 8.40 8.11 3pdzA2 ALA 60 HA -0.06 0.50 0.60 -0.75 4.34 4.63 3pdzA2 ALA 60 HB3 -0.09 0.02 -0.10 -0.04 1.41 1.19 3pdzA2 VAL 61 H -0.05 0.33 0.07 -0.55 8.24 8.04 3pdzA2 VAL 61 HA -0.05 0.09 0.82 -0.75 4.13 4.24 3pdzA2 VAL 61 HB -0.02 0.07 0.05 -0.04 2.12 2.17 3pdzA2 VAL 61 HG13 -0.01 0.02 -0.36 -0.04 0.97 0.58 3pdzA2 VAL 61 HG23 -0.04 0.03 -0.50 -0.04 0.95 0.40 3pdzA2 ASN 62 H -0.03 0.76 0.23 -0.55 8.53 8.93 3pdzA2 ASN 62 HA 0.06 0.03 0.40 -0.75 4.76 4.49 3pdzA2 ASN 62 HB2 0.01 0.24 -0.27 -0.04 2.88 2.82 3pdzA2 ASN 62 HB3 0.02 0.00 0.28 -0.04 2.79 3.05 3pdzA2 ASN 62 HD21 0.03 -0.04 0.04 -0.04 7.03 7.02 3pdzA2 ASN 62 HD22 0.03 0.01 0.10 -0.04 7.74 7.83 3pdzA2 GLY 63 H -0.05 -0.09 -0.51 -0.55 8.43 7.24 3pdzA2 GLY 63 HA2 -0.03 -0.02 0.20 -0.51 4.01 3.65 3pdzA2 GLY 63 HA3 -0.00 0.25 0.79 -0.51 4.01 4.53 3pdzA2 VAL 64 H -0.03 0.18 -0.26 -0.55 8.24 7.59 3pdzA2 VAL 64 HA -0.02 0.15 0.80 -0.75 4.13 4.31 3pdzA2 VAL 64 HB -0.01 0.11 0.06 -0.04 2.12 2.23 3pdzA2 VAL 64 HG13 -0.02 -0.07 0.09 -0.04 0.97 0.93 3pdzA2 VAL 64 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 3pdzA2 SER 65 H -0.02 0.19 0.17 -0.55 8.46 8.25 3pdzA2 SER 65 HA -0.04 0.20 0.56 -0.75 4.49 4.45 3pdzA2 SER 65 HB2 -0.02 0.03 0.13 -0.04 3.95 4.04 3pdzA2 SER 65 HB3 -0.02 -0.06 0.07 -0.04 3.93 3.87 3pdzA2 LEU 66 H -0.05 0.64 0.37 -0.55 8.37 8.78 3pdzA2 LEU 66 HA -0.05 0.18 0.62 -0.75 4.35 4.34 3pdzA2 LEU 66 HB2 -0.07 -0.11 -0.14 -0.04 1.64 1.29 3pdzA2 LEU 66 HB3 -0.07 -0.04 0.06 -0.04 1.64 1.55 3pdzA2 LEU 66 HG -0.05 -0.03 -0.06 -0.04 1.64 1.45 3pdzA2 LEU 66 HD13 -0.04 -0.04 0.00 -0.04 0.93 0.82 3pdzA2 LEU 66 HD23 -0.04 0.02 -0.22 -0.04 0.89 0.61 3pdzA2 GLU 67 H -0.05 0.02 0.04 -0.55 8.60 8.06 3pdzA2 GLU 67 HA -0.25 -0.13 0.24 -0.75 4.29 3.40 3pdzA2 GLU 67 HB2 -0.00 0.03 0.10 -0.04 2.09 2.18 3pdzA2 GLU 67 HB3 0.04 0.03 -0.02 -0.04 1.99 1.99 3pdzA2 GLU 67 HG2 0.17 0.03 0.02 -0.04 2.34 2.51 3pdzA2 GLU 67 HG3 0.03 -0.06 0.05 -0.04 2.34 2.32 3pdzA2 GLY 68 H -0.26 -0.05 0.16 -0.55 8.43 7.74 3pdzA2 GLY 68 HA2 -0.08 -0.04 0.31 -0.51 4.01 3.69 3pdzA2 GLY 68 HA3 -0.05 0.17 0.85 -0.51 4.01 4.48 3pdzA2 ALA 69 H -0.09 0.14 0.39 -0.55 8.40 8.29 3pdzA2 ALA 69 HA -0.03 -0.02 0.46 -0.75 4.34 4.00 3pdzA2 ALA 69 HB3 -0.04 0.06 -0.05 -0.04 1.41 1.34 3pdzA2 THR 70 H -0.02 0.09 0.10 -0.55 8.28 7.90 3pdzA2 THR 70 HA 0.03 0.28 -0.09 -0.75 4.39 3.85 3pdzA2 THR 70 HB 0.03 -0.05 0.24 -0.04 4.32 4.50 3pdzA2 THR 70 HG23 -0.00 0.04 0.04 -0.04 1.22 1.26 3pdzA2 HIS 71 H 0.12 0.17 0.26 -0.55 8.41 8.42 3pdzA2 HIS 71 HA 0.02 0.10 0.28 -0.75 4.63 4.28 3pdzA2 HIS 71 HB2 0.03 0.02 -0.79 -0.04 3.26 2.49 3pdzA2 HIS 71 HB3 0.02 0.12 0.13 -0.04 3.20 3.42 3pdzA2 HIS 71 HD2 0.01 -0.10 -0.39 -0.04 6.97 6.45 3pdzA2 HIS 71 HE1 0.01 0.05 -0.00 -0.04 7.75 7.76 3pdzA2 LYS 72 H -0.37 0.14 -0.01 -0.55 8.42 7.63 3pdzA2 LYS 72 HA -0.50 0.08 0.31 -0.75 4.32 3.46 3pdzA2 LYS 72 HB2 -0.35 0.02 0.10 -0.04 1.87 1.60 3pdzA2 LYS 72 HB3 -0.16 0.01 -0.01 -0.04 1.79 1.58 3pdzA2 LYS 72 HG2 -0.12 0.04 -0.10 -0.04 1.46 1.24 3pdzA2 LYS 72 HG3 -0.18 0.01 0.03 -0.04 1.46 1.28 3pdzA2 LYS 72 HD2 -0.06 0.05 -0.02 -0.04 1.69 1.61 3pdzA2 LYS 72 HD3 -0.09 -0.01 0.00 -0.04 1.68 1.54 3pdzA2 LYS 72 HE2 -0.04 0.04 -0.02 -0.04 2.99 2.92 3pdzA2 LYS 72 HE3 -0.07 -0.07 -0.06 -0.04 2.99 2.74 3pdzA2 GLN 73 H -0.08 -0.06 -0.71 -0.55 8.47 7.07 3pdzA2 GLN 73 HA -0.05 0.10 0.34 -0.75 4.36 4.00 3pdzA2 GLN 73 HB2 -0.03 0.19 0.05 -0.04 2.15 2.32 3pdzA2 GLN 73 HB3 -0.03 0.16 -0.02 -0.04 2.02 2.09 3pdzA2 GLN 73 HG2 -0.04 0.05 0.01 -0.04 2.40 2.38 3pdzA2 GLN 73 HG3 -0.03 -0.24 0.07 -0.04 2.39 2.15 3pdzA2 GLN 73 HE21 -0.03 -0.02 0.03 -0.04 6.97 6.91 3pdzA2 GLN 73 HE22 -0.02 0.12 0.05 -0.04 7.69 7.80 3pdzA2 ALA 74 H -0.02 0.43 -0.17 -0.55 8.40 8.10 3pdzA2 ALA 74 HA -0.02 0.11 0.41 -0.75 4.34 4.08 3pdzA2 ALA 74 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 3pdzA2 VAL 75 H 0.00 0.76 -0.08 -0.55 8.24 8.37 3pdzA2 VAL 75 HA 0.04 -0.07 0.28 -0.75 4.13 3.63 3pdzA2 VAL 75 HB -0.11 -0.01 0.04 -0.04 2.12 2.01 3pdzA2 VAL 75 HG13 -0.06 0.05 -0.13 -0.04 0.97 0.80 3pdzA2 VAL 75 HG23 0.14 -0.02 -0.01 -0.04 0.95 1.02 3pdzA2 GLU 76 H -0.04 0.43 -0.65 -0.55 8.60 7.80 3pdzA2 GLU 76 HA -0.02 -0.03 0.43 -0.75 4.29 3.93 3pdzA2 GLU 76 HB2 -0.03 0.28 0.16 -0.04 2.09 2.46 3pdzA2 GLU 76 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.93 3pdzA2 GLU 76 HG2 -0.03 -0.07 0.01 -0.04 2.34 2.21 3pdzA2 GLU 76 HG3 -0.05 0.10 0.07 -0.04 2.34 2.41 3pdzA2 THR 77 H -0.02 0.30 -0.05 -0.55 8.28 7.96 3pdzA2 THR 77 HA -0.01 0.13 0.38 -0.75 4.39 4.13 3pdzA2 THR 77 HB -0.02 -0.04 -0.07 -0.04 4.32 4.15 3pdzA2 THR 77 HG23 -0.02 -0.00 -0.03 -0.04 1.22 1.12 3pdzA2 LEU 78 H -0.01 0.72 -0.07 -0.55 8.37 8.46 3pdzA2 LEU 78 HA -0.00 -0.02 0.23 -0.75 4.35 3.80 3pdzA2 LEU 78 HB2 0.01 0.02 -0.03 -0.04 1.64 1.60 3pdzA2 LEU 78 HB3 0.01 -0.10 -0.04 -0.04 1.64 1.47 3pdzA2 LEU 78 HG 0.01 0.22 -0.39 -0.04 1.64 1.43 3pdzA2 LEU 78 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.75 3pdzA2 LEU 78 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.71 3pdzA2 ARG 79 H 0.00 0.46 -0.33 -0.55 8.46 8.05 3pdzA2 ARG 79 HA 0.01 -0.10 0.47 -0.75 4.34 3.96 3pdzA2 ARG 79 HB2 0.01 0.20 0.19 -0.04 1.90 2.26 3pdzA2 ARG 79 HB3 -0.00 0.04 0.14 -0.04 1.80 1.93 3pdzA2 ARG 79 HG2 0.00 -0.05 0.06 -0.04 1.67 1.64 3pdzA2 ARG 79 HG3 0.01 -0.09 0.04 -0.04 1.67 1.59 3pdzA2 ARG 79 HD2 -0.00 0.06 -0.04 -0.04 3.22 3.19 3pdzA2 ARG 79 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 3pdzA2 ASN 80 H -0.00 0.76 0.02 -0.55 8.53 8.76 3pdzA2 ASN 80 HA -0.00 -0.08 0.36 -0.75 4.76 4.29 3pdzA2 ASN 80 HB2 -0.01 0.09 0.20 -0.04 2.88 3.12 3pdzA2 ASN 80 HB3 -0.00 -0.08 0.12 -0.04 2.79 2.79 3pdzA2 ASN 80 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 3pdzA2 ASN 80 HD22 -0.01 -0.07 0.01 -0.04 7.74 7.63 3pdzA2 THR 81 H 0.00 0.68 0.21 -0.55 8.28 8.63 3pdzA2 THR 81 HA 0.01 0.17 0.67 -0.75 4.39 4.48 3pdzA2 THR 81 HB 0.02 -0.05 -0.13 -0.04 4.32 4.12 3pdzA2 THR 81 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.17 3pdzA2 GLY 82 H 0.01 0.17 0.03 -0.55 8.43 8.09 3pdzA2 GLY 82 HA2 0.00 0.03 0.26 -0.51 4.01 3.79 3pdzA2 GLY 82 HA3 0.01 0.17 0.95 -0.51 4.01 4.63 3pdzA2 GLN 83 H 0.01 0.21 0.06 -0.55 8.47 8.20 3pdzA2 GLN 83 HA 0.00 0.10 0.45 -0.75 4.36 4.16 3pdzA2 GLN 83 HB2 0.00 -0.13 0.20 -0.04 2.15 2.18 3pdzA2 GLN 83 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 3pdzA2 GLN 83 HG2 0.00 0.03 0.07 -0.04 2.40 2.46 3pdzA2 GLN 83 HG3 0.00 -0.02 0.11 -0.04 2.39 2.44 3pdzA2 GLN 83 HE21 0.00 -0.01 0.06 -0.04 6.97 6.99 3pdzA2 GLN 83 HE22 0.01 0.06 0.07 -0.04 7.69 7.79 3pdzA2 VAL 84 H 0.01 0.16 0.09 -0.55 8.24 7.95 3pdzA2 VAL 84 HA 0.01 -0.08 1.01 -0.75 4.13 4.32 3pdzA2 VAL 84 HB -0.00 0.00 0.04 -0.04 2.12 2.12 3pdzA2 VAL 84 HG13 -0.00 0.04 -0.16 -0.04 0.97 0.81 3pdzA2 VAL 84 HG23 -0.01 0.00 -0.08 -0.04 0.95 0.82 3pdzA2 VAL 85 H 0.03 0.79 0.28 -0.55 8.24 8.78 3pdzA2 VAL 85 HA 0.04 0.19 0.75 -0.75 4.13 4.36 3pdzA2 VAL 85 HB 0.03 -0.07 -0.03 -0.04 2.12 2.02 3pdzA2 VAL 85 HG13 0.04 -0.04 -0.03 -0.04 0.97 0.90 3pdzA2 VAL 85 HG23 0.02 0.02 -0.17 -0.04 0.95 0.78 3pdzA2 HIS 86 H 0.12 0.34 -0.11 -0.55 8.41 8.21 3pdzA2 HIS 86 HA 0.01 0.27 0.84 -0.75 4.63 5.00 3pdzA2 HIS 86 HB2 0.01 0.01 -0.04 -0.04 3.26 3.19 3pdzA2 HIS 86 HB3 0.00 -0.07 0.19 -0.04 3.20 3.28 3pdzA2 HIS 86 HD2 0.00 0.02 -0.07 -0.04 6.97 6.87 3pdzA2 HIS 86 HE1 0.02 0.02 -0.17 -0.04 7.75 7.58 3pdzA2 LEU 87 H 0.04 0.89 0.17 -0.55 8.37 8.92 3pdzA2 LEU 87 HA -0.09 0.11 0.94 -0.75 4.35 4.55 3pdzA2 LEU 87 HB2 0.00 0.05 0.11 -0.04 1.64 1.76 3pdzA2 LEU 87 HB3 -0.04 -0.10 0.05 -0.04 1.64 1.51 3pdzA2 LEU 87 HG -0.04 -0.00 0.13 -0.04 1.64 1.69 3pdzA2 LEU 87 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.84 3pdzA2 LEU 87 HD23 -0.06 -0.00 -0.12 -0.04 0.89 0.67 3pdzA2 LEU 88 H -0.17 0.23 0.02 -0.55 8.37 7.91 3pdzA2 LEU 88 HA -0.18 0.07 0.80 -0.75 4.35 4.28 3pdzA2 LEU 88 HB2 -0.16 -0.10 0.10 -0.04 1.64 1.44 3pdzA2 LEU 88 HB3 -0.14 0.09 -0.01 -0.04 1.64 1.54 3pdzA2 LEU 88 HG -0.15 0.05 -0.13 -0.04 1.64 1.37 3pdzA2 LEU 88 HD13 -0.57 -0.01 -0.44 -0.04 0.93 -0.13 3pdzA2 LEU 88 HD23 -0.12 0.01 -0.09 -0.04 0.89 0.64 3pdzA2 LEU 89 H -0.37 0.44 0.48 -0.55 8.37 8.37 3pdzA2 LEU 89 HA -0.28 -0.21 1.10 -0.75 4.35 4.21 3pdzA2 LEU 89 HB2 -1.05 0.03 0.02 -0.04 1.64 0.61 3pdzA2 LEU 89 HB3 -0.34 -0.01 -0.29 -0.04 1.64 0.96 3pdzA2 LEU 89 HG -0.34 0.12 0.05 -0.04 1.64 1.43 3pdzA2 LEU 89 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.82 3pdzA2 LEU 89 HD23 -0.12 -0.07 -0.29 -0.04 0.89 0.36 3pdzA2 GLU 90 H -0.42 0.43 0.34 -0.55 8.60 8.41 3pdzA2 GLU 90 HA -0.21 -0.00 1.01 -0.75 4.29 4.33 3pdzA2 GLU 90 HB2 -0.09 0.05 0.02 -0.04 2.09 2.02 3pdzA2 GLU 90 HB3 -0.14 -0.02 0.05 -0.04 1.99 1.84 3pdzA2 GLU 90 HG2 -0.02 -0.04 -0.40 -0.04 2.34 1.84 3pdzA2 GLU 90 HG3 -0.00 0.13 -0.06 -0.04 2.34 2.36 3pdzA2 LYS 91 H 0.10 0.67 0.25 -0.55 8.42 8.87 3pdzA2 LYS 91 HA 0.40 -0.01 0.39 -0.75 4.32 4.34 3pdzA2 LYS 91 HB2 0.17 0.10 0.07 -0.04 1.87 2.17 3pdzA2 LYS 91 HB3 0.09 -0.14 0.15 -0.04 1.79 1.85 3pdzA2 LYS 91 HG2 0.04 -0.01 -0.05 -0.04 1.46 1.40 3pdzA2 LYS 91 HG3 0.06 0.01 -0.25 -0.04 1.46 1.23 3pdzA2 LYS 91 HD2 0.10 -0.02 -0.05 -0.04 1.69 1.68 3pdzA2 LYS 91 HD3 -0.06 0.02 -0.07 -0.04 1.68 1.53 3pdzA2 LYS 91 HE2 -0.06 0.03 -0.08 -0.04 2.99 2.84 3pdzA2 LYS 91 HE3 0.07 0.05 -0.14 -0.04 2.99 2.93 3pdzA2 GLY 92 H 0.20 0.11 0.21 -0.55 8.43 8.40 3pdzA2 GLY 92 HA2 0.10 0.05 0.52 -0.51 4.01 4.17 3pdzA2 GLY 92 HA3 0.11 0.14 0.37 -0.51 4.01 4.12 3pdzA2 GLN 93 H 0.08 0.29 0.31 -0.55 8.47 8.61 3pdzA2 GLN 93 HA 0.04 0.07 0.62 -0.75 4.36 4.34 3pdzA2 GLN 93 HB2 0.03 0.05 0.04 -0.04 2.15 2.23 3pdzA2 GLN 93 HB3 0.04 -0.08 0.07 -0.04 2.02 2.01 3pdzA2 GLN 93 HG2 0.05 -0.00 0.13 -0.04 2.40 2.54 3pdzA2 GLN 93 HG3 0.06 -0.02 0.10 -0.04 2.39 2.49 3pdzA2 GLN 93 HE21 0.03 -0.11 0.01 -0.04 6.97 6.85 3pdzA2 GLN 93 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 3pdzA2 SER 94 H 0.03 0.08 0.13 -0.55 8.46 8.15 3pdzA2 SER 94 HA 0.03 0.10 0.36 -0.75 4.49 4.23 3pdzA2 SER 94 HB2 0.01 0.08 -0.09 -0.04 3.95 3.91 3pdzA2 SER 94 HB3 0.02 0.01 0.07 -0.04 3.93 3.99 3pdzA2 PRO 95 HA 0.01 -0.01 0.37 -0.51 4.44 4.30 3pdzA2 PRO 95 HB2 -0.01 0.02 0.16 -0.04 2.28 2.41 3pdzA2 PRO 95 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 3pdzA2 PRO 95 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 3pdzA2 PRO 95 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 3pdzA2 PRO 95 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 3pdzA2 PRO 95 HD3 0.02 0.17 0.21 -0.04 3.65 4.01 3pdzA2 THR 96 H 0.01 0.12 0.15 -0.55 8.28 8.02 3pdzA2 THR 96 HA 0.00 0.21 0.60 -0.75 4.39 4.44 3pdzA2 THR 96 HB 0.00 -0.01 0.06 -0.04 4.32 4.34 3pdzA2 THR 96 HG23 0.01 0.02 -0.05 -0.04 1.22 1.15