============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 22 1.000 57.966 148.211 -38.926 -99.200 -91.000 PHE 29 1.000 55.135 142.730 -51.311 -99.200 -91.000 PHE 34 1.000 62.797 138.914 -44.585 -99.200 -91.000 TYR 80 0.840 54.892 154.402 -38.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlzA9 MET 1 HA 0.00 -0.04 0.13 -0.75 4.52 3.85 2rlzA9 MET 1 HB2 0.00 -0.01 0.14 -0.04 2.15 2.23 2rlzA9 MET 1 HB3 0.00 -0.01 0.07 -0.04 2.03 2.04 2rlzA9 MET 1 HG2 0.00 0.01 -0.04 -0.04 2.63 2.57 2rlzA9 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 2rlzA9 MET 1 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06 2rlzA9 VAL 2 H 0.00 0.24 0.08 -0.55 8.24 8.01 2rlzA9 VAL 2 HA 0.00 0.09 0.73 -0.75 4.13 4.19 2rlzA9 VAL 2 HB 0.00 -0.03 0.03 -0.04 2.12 2.08 2rlzA9 VAL 2 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.85 2rlzA9 VAL 2 HG23 0.00 0.04 -0.27 -0.04 0.95 0.68 2rlzA9 GLN 3 H 0.00 0.24 0.16 -0.55 8.47 8.32 2rlzA9 GLN 3 HA 0.00 0.16 0.85 -0.75 4.36 4.61 2rlzA9 GLN 3 HB2 0.00 0.03 -0.01 -0.04 2.15 2.12 2rlzA9 GLN 3 HB3 0.00 0.05 -0.11 -0.04 2.02 1.92 2rlzA9 GLN 3 HG2 0.00 -0.02 -0.10 -0.04 2.40 2.24 2rlzA9 GLN 3 HG3 0.00 0.00 0.06 -0.04 2.39 2.41 2rlzA9 GLN 3 HE21 0.00 0.01 -0.07 -0.04 6.97 6.87 2rlzA9 GLN 3 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 2rlzA9 GLN 4 H 0.00 0.25 0.19 -0.55 8.47 8.36 2rlzA9 GLN 4 HA 0.00 0.13 0.79 -0.75 4.36 4.53 2rlzA9 GLN 4 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 2rlzA9 GLN 4 HB3 0.00 0.00 -0.18 -0.04 2.02 1.80 2rlzA9 GLN 4 HG2 0.00 -0.09 0.02 -0.04 2.40 2.29 2rlzA9 GLN 4 HG3 0.00 0.29 -0.24 -0.04 2.39 2.40 2rlzA9 GLN 4 HE21 0.00 0.06 -0.02 -0.04 6.97 6.97 2rlzA9 GLN 4 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 2rlzA9 LYS 5 H 0.00 0.09 0.15 -0.55 8.42 8.11 2rlzA9 LYS 5 HA 0.00 0.08 0.50 -0.75 4.32 4.14 2rlzA9 LYS 5 HB2 0.00 -0.01 0.13 -0.04 1.87 1.95 2rlzA9 LYS 5 HB3 0.00 0.01 0.03 -0.04 1.79 1.78 2rlzA9 LYS 5 HG2 0.00 0.11 0.15 -0.04 1.46 1.68 2rlzA9 LYS 5 HG3 0.00 -0.01 0.13 -0.04 1.46 1.54 2rlzA9 LYS 5 HD2 0.00 0.00 0.04 -0.04 1.69 1.69 2rlzA9 LYS 5 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 2rlzA9 LYS 5 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.88 2rlzA9 LYS 5 HE3 0.00 0.04 -0.00 -0.04 2.99 2.98 2rlzA9 VAL 6 H 0.00 0.19 0.22 -0.55 8.24 8.11 2rlzA9 VAL 6 HA 0.00 0.14 0.65 -0.75 4.13 4.17 2rlzA9 VAL 6 HB 0.00 -0.04 0.16 -0.04 2.12 2.20 2rlzA9 VAL 6 HG13 0.00 0.05 -0.24 -0.04 0.97 0.74 2rlzA9 VAL 6 HG23 0.00 -0.02 -0.11 -0.04 0.95 0.78 2rlzA9 GLU 7 H 0.00 0.20 0.18 -0.55 8.60 8.43 2rlzA9 GLU 7 HA 0.00 0.19 0.93 -0.75 4.29 4.66 2rlzA9 GLU 7 HB2 0.00 -0.01 0.02 -0.04 2.09 2.06 2rlzA9 GLU 7 HB3 0.00 0.06 -0.01 -0.04 1.99 1.99 2rlzA9 GLU 7 HG2 0.00 0.05 -0.04 -0.04 2.34 2.31 2rlzA9 GLU 7 HG3 0.00 -0.08 -0.38 -0.04 2.34 1.84 2rlzA9 VAL 8 H 0.00 0.19 0.13 -0.55 8.24 8.01 2rlzA9 VAL 8 HA 0.00 0.08 0.82 -0.75 4.13 4.28 2rlzA9 VAL 8 HB 0.00 0.03 0.19 -0.04 2.12 2.30 2rlzA9 VAL 8 HG13 0.00 0.01 -0.10 -0.04 0.97 0.83 2rlzA9 VAL 8 HG23 0.00 0.01 -0.04 -0.04 0.95 0.89 2rlzA9 ARG 9 H 0.00 0.16 0.19 -0.55 8.46 8.26 2rlzA9 ARG 9 HA 0.00 0.23 0.85 -0.75 4.34 4.66 2rlzA9 ARG 9 HB2 -0.00 -0.02 -0.06 -0.04 1.90 1.79 2rlzA9 ARG 9 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.77 2rlzA9 ARG 9 HG2 -0.00 -0.01 0.05 -0.04 1.67 1.67 2rlzA9 ARG 9 HG3 -0.00 0.05 0.15 -0.04 1.67 1.83 2rlzA9 ARG 9 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.16 2rlzA9 ARG 9 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.19 2rlzA9 LEU 10 H 0.00 -0.11 0.00 -0.55 8.37 7.72 2rlzA9 LEU 10 HA -0.00 0.04 0.33 -0.75 4.35 3.97 2rlzA9 LEU 10 HB2 0.00 0.04 -0.05 -0.04 1.64 1.59 2rlzA9 LEU 10 HB3 0.00 -0.01 0.16 -0.04 1.64 1.74 2rlzA9 LEU 10 HG 0.00 -0.14 0.13 -0.04 1.64 1.59 2rlzA9 LEU 10 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2rlzA9 LEU 10 HD23 0.00 0.01 0.04 -0.04 0.89 0.89 2rlzA9 LYS 11 H -0.00 0.06 0.15 -0.55 8.42 8.08 2rlzA9 LYS 11 HA -0.00 0.18 0.71 -0.75 4.32 4.45 2rlzA9 LYS 11 HB2 -0.00 -0.04 0.09 -0.04 1.87 1.88 2rlzA9 LYS 11 HB3 -0.00 0.06 0.00 -0.04 1.79 1.80 2rlzA9 LYS 11 HG2 -0.00 0.09 -0.05 -0.04 1.46 1.46 2rlzA9 LYS 11 HG3 -0.00 -0.07 0.05 -0.04 1.46 1.40 2rlzA9 LYS 11 HD2 -0.00 0.05 -0.01 -0.04 1.69 1.69 2rlzA9 LYS 11 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.63 2rlzA9 LYS 11 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2rlzA9 LYS 11 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.91 2rlzA9 THR 12 H -0.00 0.25 0.14 -0.55 8.28 8.12 2rlzA9 THR 12 HA 0.00 0.12 0.86 -0.75 4.39 4.62 2rlzA9 THR 12 HB 0.00 -0.02 0.03 -0.04 4.32 4.29 2rlzA9 THR 12 HG23 0.00 0.04 -0.36 -0.04 1.22 0.86 2rlzA9 GLY 13 H 0.00 0.25 0.17 -0.55 8.43 8.31 2rlzA9 GLY 13 HA2 0.00 0.29 0.56 -0.51 4.01 4.35 2rlzA9 GLY 13 HA3 -0.00 0.07 0.40 -0.51 4.01 3.96 2rlzA9 LEU 14 H 0.00 0.12 0.18 -0.55 8.37 8.13 2rlzA9 LEU 14 HA 0.02 -0.05 0.39 -0.75 4.35 3.95 2rlzA9 LEU 14 HB2 -0.00 0.14 0.02 -0.04 1.64 1.76 2rlzA9 LEU 14 HB3 0.03 -0.11 0.05 -0.04 1.64 1.57 2rlzA9 LEU 14 HG -0.01 0.01 0.12 -0.04 1.64 1.73 2rlzA9 LEU 14 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 2rlzA9 LEU 14 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 2rlzA9 GLN 15 H 0.03 -0.00 0.18 -0.55 8.47 8.13 2rlzA9 GLN 15 HA 0.01 0.26 0.61 -0.75 4.36 4.49 2rlzA9 GLN 15 HB2 0.03 -0.05 0.18 -0.04 2.15 2.28 2rlzA9 GLN 15 HB3 0.02 -0.21 0.28 -0.04 2.02 2.07 2rlzA9 GLN 15 HG2 0.02 0.10 0.06 -0.04 2.40 2.53 2rlzA9 GLN 15 HG3 0.02 0.01 0.09 -0.04 2.39 2.46 2rlzA9 GLN 15 HE21 0.01 0.00 0.04 -0.04 6.97 6.98 2rlzA9 GLN 15 HE22 0.01 0.02 0.04 -0.04 7.69 7.71 2rlzA9 ALA 16 H 0.02 0.16 0.19 -0.55 8.40 8.22 2rlzA9 ALA 16 HA 0.01 0.22 0.66 -0.75 4.34 4.48 2rlzA9 ALA 16 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2rlzA9 ARG 17 H 0.03 0.04 0.00 -0.55 8.46 7.98 2rlzA9 ARG 17 HA 0.03 0.14 0.55 -0.75 4.34 4.31 2rlzA9 ARG 17 HB2 0.04 -0.03 0.15 -0.04 1.90 2.02 2rlzA9 ARG 17 HB3 0.06 0.06 -0.02 -0.04 1.80 1.85 2rlzA9 ARG 17 HG2 0.03 0.01 0.03 -0.04 1.67 1.70 2rlzA9 ARG 17 HG3 0.02 0.00 0.01 -0.04 1.67 1.67 2rlzA9 ARG 17 HD2 0.02 -0.00 0.02 -0.04 3.22 3.22 2rlzA9 ARG 17 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 2rlzA9 PRO 18 HA 0.23 0.11 0.32 -0.51 4.44 4.58 2rlzA9 PRO 18 HB2 0.12 0.10 -0.07 -0.04 2.28 2.39 2rlzA9 PRO 18 HB3 0.19 0.12 0.03 -0.04 2.02 2.32 2rlzA9 PRO 18 HG2 0.06 -0.10 0.09 -0.04 2.03 2.04 2rlzA9 PRO 18 HG3 0.08 0.12 0.06 -0.04 2.03 2.25 2rlzA9 PRO 18 HD2 0.05 0.05 -0.37 -0.04 3.68 3.37 2rlzA9 PRO 18 HD3 0.06 0.12 0.13 -0.04 3.65 3.92 2rlzA9 ALA 19 H 0.06 0.24 -0.49 -0.55 8.40 7.67 2rlzA9 ALA 19 HA 0.07 0.06 0.32 -0.75 4.34 4.03 2rlzA9 ALA 19 HB3 0.00 0.05 0.01 -0.04 1.41 1.43 2rlzA9 ALA 20 H 0.04 0.30 -0.43 -0.55 8.40 7.76 2rlzA9 ALA 20 HA 0.02 -0.00 0.44 -0.75 4.34 4.04 2rlzA9 ALA 20 HB3 0.01 0.06 0.13 -0.04 1.41 1.57 2rlzA9 LEU 21 H 0.02 0.47 -0.15 -0.55 8.37 8.17 2rlzA9 LEU 21 HA -0.11 0.04 0.45 -0.75 4.35 3.98 2rlzA9 LEU 21 HB2 -0.09 0.10 0.07 -0.04 1.64 1.67 2rlzA9 LEU 21 HB3 -0.41 -0.02 0.01 -0.04 1.64 1.18 2rlzA9 LEU 21 HG -0.00 -0.01 -0.01 -0.04 1.64 1.58 2rlzA9 LEU 21 HD13 0.13 -0.00 -0.11 -0.04 0.93 0.91 2rlzA9 LEU 21 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.80 2rlzA9 PHE 22 H 0.08 0.39 -0.42 -0.55 8.34 7.84 2rlzA9 PHE 22 HA -0.22 0.04 0.34 -0.75 4.62 4.03 2rlzA9 PHE 22 HB2 -0.01 0.16 0.08 -0.04 3.15 3.34 2rlzA9 PHE 22 HB3 -0.04 0.04 0.04 -0.04 3.06 3.06 2rlzA9 PHE 22 HD2 0.03 0.00 -0.23 -0.04 7.28 7.04 2rlzA9 PHE 22 HE2 0.03 0.01 -0.11 -0.04 7.38 7.26 2rlzA9 PHE 22 HZ 0.03 -0.01 -0.11 -0.04 7.32 7.19 2rlzA9 VAL 23 H 0.11 0.44 -0.22 -0.55 8.24 8.02 2rlzA9 VAL 23 HA 0.09 0.02 0.40 -0.75 4.13 3.89 2rlzA9 VAL 23 HB 0.02 0.13 0.05 -0.04 2.12 2.29 2rlzA9 VAL 23 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.80 2rlzA9 VAL 23 HG23 0.03 -0.05 -0.30 -0.04 0.95 0.59 2rlzA9 GLN 24 H -0.04 0.34 -0.36 -0.55 8.47 7.86 2rlzA9 GLN 24 HA -0.02 0.04 0.36 -0.75 4.36 3.97 2rlzA9 GLN 24 HB2 -0.12 0.17 0.19 -0.04 2.15 2.35 2rlzA9 GLN 24 HB3 -0.07 -0.02 -0.02 -0.04 2.02 1.88 2rlzA9 GLN 24 HG2 -0.03 0.17 0.10 -0.04 2.40 2.60 2rlzA9 GLN 24 HG3 -0.04 -0.05 -0.02 -0.04 2.39 2.24 2rlzA9 GLN 24 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.92 2rlzA9 GLN 24 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.64 2rlzA9 GLU 25 H -0.17 0.49 -0.28 -0.55 8.60 8.09 2rlzA9 GLU 25 HA -0.09 0.04 0.35 -0.75 4.29 3.84 2rlzA9 GLU 25 HB2 -0.30 0.18 0.04 -0.04 2.09 1.98 2rlzA9 GLU 25 HB3 -0.17 -0.13 -0.06 -0.04 1.99 1.60 2rlzA9 GLU 25 HG2 -0.17 -0.05 -0.05 -0.04 2.34 2.02 2rlzA9 GLU 25 HG3 -0.27 0.05 0.02 -0.04 2.34 2.10 2rlzA9 ALA 26 H -0.06 0.31 -0.41 -0.55 8.40 7.69 2rlzA9 ALA 26 HA 0.02 -0.04 0.45 -0.75 4.34 4.01 2rlzA9 ALA 26 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2rlzA9 ASN 27 H 0.02 0.46 -0.39 -0.55 8.53 8.07 2rlzA9 ASN 27 HA 0.14 -0.02 0.38 -0.75 4.76 4.50 2rlzA9 ASN 27 HB2 0.02 -0.04 0.16 -0.04 2.88 2.99 2rlzA9 ASN 27 HB3 0.03 0.13 0.09 -0.04 2.79 2.99 2rlzA9 ASN 27 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 2rlzA9 ASN 27 HD22 0.03 -0.03 0.02 -0.04 7.74 7.71 2rlzA9 ARG 28 H 0.05 0.23 -0.85 -0.55 8.46 7.34 2rlzA9 ARG 28 HA -0.08 0.18 0.68 -0.75 4.34 4.36 2rlzA9 ARG 28 HB2 -0.03 0.07 0.03 -0.04 1.90 1.93 2rlzA9 ARG 28 HB3 -0.07 -0.07 0.13 -0.04 1.80 1.75 2rlzA9 ARG 28 HG2 -0.04 0.03 -0.06 -0.04 1.67 1.56 2rlzA9 ARG 28 HG3 -0.01 0.05 -0.11 -0.04 1.67 1.55 2rlzA9 ARG 28 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.13 2rlzA9 ARG 28 HD3 -0.04 -0.04 0.00 -0.04 3.22 3.11 2rlzA9 PHE 29 H 0.41 0.69 -0.40 -0.55 8.34 8.48 2rlzA9 PHE 29 HA -0.03 -0.21 0.40 -0.75 4.62 4.02 2rlzA9 PHE 29 HB2 -0.03 -0.28 0.11 -0.04 3.15 2.92 2rlzA9 PHE 29 HB3 -0.04 0.23 0.22 -0.04 3.06 3.43 2rlzA9 PHE 29 HD2 -0.02 0.04 -0.10 -0.04 7.28 7.16 2rlzA9 PHE 29 HE2 -0.01 0.03 0.03 -0.04 7.38 7.40 2rlzA9 PHE 29 HZ -0.01 -0.01 0.02 -0.04 7.32 7.29 2rlzA9 THR 30 H 0.03 -0.10 0.24 -0.55 8.28 7.90 2rlzA9 THR 30 HA -0.16 0.30 0.84 -0.75 4.39 4.61 2rlzA9 THR 30 HB -0.05 -0.01 0.12 -0.04 4.32 4.34 2rlzA9 THR 30 HG23 -0.15 0.10 -0.07 -0.04 1.22 1.06 2rlzA9 SER 31 H 0.09 -0.29 0.19 -0.55 8.46 7.90 2rlzA9 SER 31 HA 0.07 0.22 0.61 -0.75 4.49 4.63 2rlzA9 SER 31 HB2 0.04 -0.05 -0.29 -0.04 3.95 3.61 2rlzA9 SER 31 HB3 0.04 -0.20 -0.18 -0.04 3.93 3.54 2rlzA9 ASP 32 H 0.16 -0.33 0.10 -0.55 8.40 7.78 2rlzA9 ASP 32 HA 0.07 -0.01 0.42 -0.75 4.63 4.36 2rlzA9 ASP 32 HB2 0.22 0.17 0.32 -0.04 2.71 3.38 2rlzA9 ASP 32 HB3 0.18 0.00 0.05 -0.04 2.70 2.89 2rlzA9 VAL 33 H -0.16 0.13 0.17 -0.55 8.24 7.83 2rlzA9 VAL 33 HA 0.04 0.41 1.01 -0.75 4.13 4.84 2rlzA9 VAL 33 HB -0.05 -0.02 0.02 -0.04 2.12 2.03 2rlzA9 VAL 33 HG13 0.09 0.01 -0.15 -0.04 0.97 0.88 2rlzA9 VAL 33 HG23 0.03 -0.03 -0.13 -0.04 0.95 0.77 2rlzA9 PHE 34 H 0.15 0.51 0.29 -0.55 8.34 8.73 2rlzA9 PHE 34 HA 0.02 0.06 0.94 -0.75 4.62 4.89 2rlzA9 PHE 34 HB2 0.02 0.04 0.07 -0.04 3.15 3.24 2rlzA9 PHE 34 HB3 0.01 0.04 -0.04 -0.04 3.06 3.04 2rlzA9 PHE 34 HD2 0.01 0.04 -0.07 -0.04 7.28 7.23 2rlzA9 PHE 34 HE2 -0.00 -0.00 -0.04 -0.04 7.38 7.29 2rlzA9 PHE 34 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 2rlzA9 LEU 35 H 0.10 0.11 0.18 -0.55 8.37 8.22 2rlzA9 LEU 35 HA 0.09 0.34 0.89 -0.75 4.35 4.92 2rlzA9 LEU 35 HB2 -0.01 -0.06 0.08 -0.04 1.64 1.60 2rlzA9 LEU 35 HB3 0.01 0.05 -0.10 -0.04 1.64 1.56 2rlzA9 LEU 35 HG 0.09 -0.13 -0.26 -0.04 1.64 1.30 2rlzA9 LEU 35 HD13 -0.20 0.02 -0.09 -0.04 0.93 0.62 2rlzA9 LEU 35 HD23 0.13 0.02 -0.24 -0.04 0.89 0.76 2rlzA9 GLU 36 H 0.06 0.67 0.34 -0.55 8.60 9.12 2rlzA9 GLU 36 HA 0.03 0.30 0.87 -0.75 4.29 4.74 2rlzA9 GLU 36 HB2 0.04 0.03 -0.17 -0.04 2.09 1.95 2rlzA9 GLU 36 HB3 0.04 0.03 0.05 -0.04 1.99 2.06 2rlzA9 GLU 36 HG2 0.02 -0.11 -0.25 -0.04 2.34 1.95 2rlzA9 GLU 36 HG3 0.01 -0.04 -0.18 -0.04 2.34 2.10 2rlzA9 LYS 37 H 0.01 0.41 0.01 -0.55 8.42 8.30 2rlzA9 LYS 37 HA 0.01 0.04 0.68 -0.75 4.32 4.30 2rlzA9 LYS 37 HB2 0.01 0.05 0.00 -0.04 1.87 1.89 2rlzA9 LYS 37 HB3 0.00 0.07 0.05 -0.04 1.79 1.87 2rlzA9 LYS 37 HG2 0.00 -0.01 -0.18 -0.04 1.46 1.23 2rlzA9 LYS 37 HG3 0.01 -0.03 0.03 -0.04 1.46 1.42 2rlzA9 LYS 37 HD2 0.01 0.22 0.13 -0.04 1.69 2.00 2rlzA9 LYS 37 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 2rlzA9 LYS 37 HE2 0.00 -0.03 0.05 -0.04 2.99 2.98 2rlzA9 LYS 37 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 2rlzA9 ASP 38 H 0.01 0.20 0.12 -0.55 8.40 8.19 2rlzA9 ASP 38 HA 0.00 0.06 0.35 -0.75 4.63 4.29 2rlzA9 ASP 38 HB2 0.00 0.21 -0.03 -0.04 2.71 2.85 2rlzA9 ASP 38 HB3 0.00 0.03 0.25 -0.04 2.70 2.94 2rlzA9 GLY 39 H 0.01 -0.01 -0.47 -0.55 8.43 7.40 2rlzA9 GLY 39 HA2 0.00 -0.01 0.24 -0.51 4.01 3.73 2rlzA9 GLY 39 HA3 -0.00 0.20 0.64 -0.51 4.01 4.35 2rlzA9 LYS 40 H 0.00 0.49 -0.54 -0.55 8.42 7.81 2rlzA9 LYS 40 HA 0.00 0.04 0.51 -0.75 4.32 4.13 2rlzA9 LYS 40 HB2 0.00 0.10 0.23 -0.04 1.87 2.15 2rlzA9 LYS 40 HB3 -0.00 0.00 0.01 -0.04 1.79 1.76 2rlzA9 LYS 40 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 2rlzA9 LYS 40 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.42 2rlzA9 LYS 40 HD2 -0.00 0.04 0.05 -0.04 1.69 1.74 2rlzA9 LYS 40 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.63 2rlzA9 LYS 40 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 2rlzA9 LYS 40 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 2rlzA9 LYS 41 H 0.01 0.19 0.29 -0.55 8.42 8.35 2rlzA9 LYS 41 HA 0.04 0.31 0.99 -0.75 4.32 4.91 2rlzA9 LYS 41 HB2 0.02 0.02 0.02 -0.04 1.87 1.88 2rlzA9 LYS 41 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 2rlzA9 LYS 41 HG2 0.15 0.11 0.14 -0.04 1.46 1.82 2rlzA9 LYS 41 HG3 0.10 0.11 0.10 -0.04 1.46 1.73 2rlzA9 LYS 41 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2rlzA9 LYS 41 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 2rlzA9 LYS 41 HE2 -0.03 -0.01 -0.09 -0.04 2.99 2.82 2rlzA9 LYS 41 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 2rlzA9 VAL 42 H 0.08 0.29 0.28 -0.55 8.24 8.33 2rlzA9 VAL 42 HA 0.01 0.25 0.88 -0.75 4.13 4.52 2rlzA9 VAL 42 HB -0.04 -0.15 -0.06 -0.04 2.12 1.83 2rlzA9 VAL 42 HG13 -0.04 0.05 -0.24 -0.04 0.97 0.70 2rlzA9 VAL 42 HG23 -0.02 0.01 0.04 -0.04 0.95 0.93 2rlzA9 ASN 43 H -0.01 0.13 0.08 -0.55 8.53 8.18 2rlzA9 ASN 43 HA 0.07 0.17 0.39 -0.75 4.76 4.64 2rlzA9 ASN 43 HB2 -0.03 -0.13 0.12 -0.04 2.88 2.80 2rlzA9 ASN 43 HB3 -0.03 0.03 0.17 -0.04 2.79 2.92 2rlzA9 ASN 43 HD21 0.00 0.06 0.00 -0.04 7.03 7.05 2rlzA9 ASN 43 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.69 2rlzA9 ALA 44 H 0.01 0.59 -1.00 -0.55 8.40 7.45 2rlzA9 ALA 44 HA -0.29 -0.07 0.45 -0.75 4.34 3.67 2rlzA9 ALA 44 HB3 -1.03 0.01 0.08 -0.04 1.41 0.43 2rlzA9 LYS 45 H -0.23 0.28 0.31 -0.55 8.42 8.22 2rlzA9 LYS 45 HA -0.02 0.14 0.79 -0.75 4.32 4.48 2rlzA9 LYS 45 HB2 -0.04 -0.01 0.14 -0.04 1.87 1.92 2rlzA9 LYS 45 HB3 -0.05 -0.02 0.04 -0.04 1.79 1.72 2rlzA9 LYS 45 HG2 -0.24 -0.02 0.21 -0.04 1.46 1.37 2rlzA9 LYS 45 HG3 -0.18 0.03 0.22 -0.04 1.46 1.49 2rlzA9 LYS 45 HD2 -0.23 0.05 0.01 -0.04 1.69 1.48 2rlzA9 LYS 45 HD3 -0.11 -0.03 0.03 -0.04 1.68 1.53 2rlzA9 LYS 45 HE2 -0.32 -0.15 0.10 -0.04 2.99 2.58 2rlzA9 LYS 45 HE3 -0.43 0.03 0.08 -0.04 2.99 2.63 2rlzA9 SER 46 H -0.07 0.26 -0.28 -0.55 8.46 7.82 2rlzA9 SER 46 HA -0.04 0.22 0.89 -0.75 4.49 4.80 2rlzA9 SER 46 HB2 -0.04 0.06 0.09 -0.04 3.95 4.02 2rlzA9 SER 46 HB3 -0.06 0.25 -0.13 -0.04 3.93 3.96 2rlzA9 ILE 47 H -0.02 0.26 0.11 -0.55 8.25 8.05 2rlzA9 ILE 47 HA -0.02 0.12 0.29 -0.75 4.18 3.82 2rlzA9 ILE 47 HB -0.01 -0.02 0.09 -0.04 1.89 1.91 2rlzA9 ILE 47 HG12 0.00 0.04 -0.02 -0.04 1.49 1.47 2rlzA9 ILE 47 HG13 -0.01 -0.05 0.08 -0.04 1.21 1.19 2rlzA9 ILE 47 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.81 2rlzA9 ILE 47 HD13 -0.01 0.02 0.03 -0.04 0.88 0.89 2rlzA9 MET 48 H -0.02 0.07 -0.21 -0.55 8.47 7.76 2rlzA9 MET 48 HA -0.02 0.15 0.42 -0.75 4.52 4.32 2rlzA9 MET 48 HB2 -0.02 -0.03 0.00 -0.04 2.15 2.07 2rlzA9 MET 48 HB3 -0.02 0.09 0.01 -0.04 2.03 2.07 2rlzA9 MET 48 HG2 -0.01 0.05 -0.02 -0.04 2.63 2.61 2rlzA9 MET 48 HG3 -0.02 -0.09 0.05 -0.04 2.56 2.46 2rlzA9 MET 48 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.04 2rlzA9 GLY 49 H -0.04 -0.02 -0.30 -0.55 8.43 7.52 2rlzA9 GLY 49 HA2 -0.03 0.09 0.36 -0.51 4.01 3.92 2rlzA9 GLY 49 HA3 -0.05 -0.09 0.29 -0.51 4.01 3.65 2rlzA9 LEU 50 H -0.09 0.47 -0.12 -0.55 8.37 8.08 2rlzA9 LEU 50 HA -0.14 0.03 0.34 -0.75 4.35 3.83 2rlzA9 LEU 50 HB2 -0.10 0.04 0.05 -0.04 1.64 1.58 2rlzA9 LEU 50 HB3 -0.22 0.00 -0.02 -0.04 1.64 1.36 2rlzA9 LEU 50 HG -0.14 0.16 0.02 -0.04 1.64 1.64 2rlzA9 LEU 50 HD13 -0.40 -0.01 -0.05 -0.04 0.93 0.42 2rlzA9 LEU 50 HD23 -0.34 -0.01 -0.08 -0.04 0.89 0.42 2rlzA9 MET 51 H -0.05 0.32 -0.25 -0.55 8.47 7.95 2rlzA9 MET 51 HA -0.03 0.05 0.31 -0.75 4.52 4.10 2rlzA9 MET 51 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.16 2rlzA9 MET 51 HB3 -0.02 0.02 0.18 -0.04 2.03 2.16 2rlzA9 MET 51 HG2 -0.01 0.04 -0.32 -0.04 2.63 2.29 2rlzA9 MET 51 HG3 -0.01 0.02 -0.03 -0.04 2.56 2.50 2rlzA9 MET 51 HE3 -0.01 -0.00 -0.06 -0.04 2.10 1.99 2rlzA9 SER 52 H -0.03 0.51 -0.30 -0.55 8.46 8.10 2rlzA9 SER 52 HA -0.02 -0.04 0.34 -0.75 4.49 4.01 2rlzA9 SER 52 HB2 -0.02 0.19 0.16 -0.04 3.95 4.23 2rlzA9 SER 52 HB3 -0.02 -0.08 -0.00 -0.04 3.93 3.79 2rlzA9 LEU 53 H -0.04 0.27 -0.36 -0.55 8.37 7.69 2rlzA9 LEU 53 HA -0.02 -0.05 0.44 -0.75 4.35 3.96 2rlzA9 LEU 53 HB2 -0.05 -0.06 0.04 -0.04 1.64 1.53 2rlzA9 LEU 53 HB3 -0.06 0.11 0.10 -0.04 1.64 1.75 2rlzA9 LEU 53 HG -0.03 0.01 -0.22 -0.04 1.64 1.36 2rlzA9 LEU 53 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 2rlzA9 LEU 53 HD23 -0.05 -0.03 -0.14 -0.04 0.89 0.62 2rlzA9 ALA 54 H -0.02 0.12 0.16 -0.55 8.40 8.12 2rlzA9 ALA 54 HA -0.01 0.13 0.97 -0.75 4.34 4.68 2rlzA9 ALA 54 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2rlzA9 VAL 55 H -0.01 0.13 0.19 -0.55 8.24 8.00 2rlzA9 VAL 55 HA -0.00 0.19 0.93 -0.75 4.13 4.49 2rlzA9 VAL 55 HB 0.00 0.04 0.03 -0.04 2.12 2.15 2rlzA9 VAL 55 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 2rlzA9 VAL 55 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 2rlzA9 SER 56 H 0.00 0.13 0.17 -0.55 8.46 8.22 2rlzA9 SER 56 HA 0.00 0.21 0.87 -0.75 4.49 4.82 2rlzA9 SER 56 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 2rlzA9 SER 56 HB3 0.00 0.05 -0.04 -0.04 3.93 3.90 2rlzA9 THR 57 H 0.00 0.14 0.12 -0.55 8.28 8.00 2rlzA9 THR 57 HA 0.00 0.04 0.43 -0.75 4.39 4.11 2rlzA9 THR 57 HB 0.00 0.04 0.07 -0.04 4.32 4.39 2rlzA9 THR 57 HG23 0.00 0.01 0.07 -0.04 1.22 1.26 2rlzA9 GLY 58 H 0.00 0.18 0.21 -0.55 8.43 8.27 2rlzA9 GLY 58 HA2 0.00 0.01 0.39 -0.51 4.01 3.90 2rlzA9 GLY 58 HA3 0.00 0.15 0.78 -0.51 4.01 4.43 2rlzA9 THR 59 H 0.01 0.36 -0.25 -0.55 8.28 7.84 2rlzA9 THR 59 HA 0.01 0.04 0.41 -0.75 4.39 4.09 2rlzA9 THR 59 HB 0.01 0.03 0.07 -0.04 4.32 4.38 2rlzA9 THR 59 HG23 0.01 0.03 0.13 -0.04 1.22 1.35 2rlzA9 GLU 60 H 0.01 0.14 0.22 -0.55 8.60 8.43 2rlzA9 GLU 60 HA 0.02 0.21 0.81 -0.75 4.29 4.58 2rlzA9 GLU 60 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 2rlzA9 GLU 60 HB3 0.02 0.12 -0.06 -0.04 1.99 2.03 2rlzA9 GLU 60 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 2rlzA9 GLU 60 HG3 0.01 -0.04 -0.09 -0.04 2.34 2.18 2rlzA9 VAL 61 H 0.04 0.26 0.16 -0.55 8.24 8.15 2rlzA9 VAL 61 HA 0.02 0.16 0.82 -0.75 4.13 4.38 2rlzA9 VAL 61 HB 0.03 0.04 -0.25 -0.04 2.12 1.89 2rlzA9 VAL 61 HG13 0.09 -0.01 -0.09 -0.04 0.97 0.92 2rlzA9 VAL 61 HG23 0.01 0.00 -0.15 -0.04 0.95 0.78 2rlzA9 THR 62 H 0.03 0.53 0.27 -0.55 8.28 8.56 2rlzA9 THR 62 HA 0.04 0.11 0.76 -0.75 4.39 4.54 2rlzA9 THR 62 HB 0.04 -0.04 0.32 -0.04 4.32 4.59 2rlzA9 THR 62 HG23 0.03 0.03 -0.05 -0.04 1.22 1.19 2rlzA9 LEU 63 H 0.06 0.24 0.22 -0.55 8.37 8.35 2rlzA9 LEU 63 HA 0.10 0.07 0.59 -0.75 4.35 4.36 2rlzA9 LEU 63 HB2 0.11 0.04 0.01 -0.04 1.64 1.76 2rlzA9 LEU 63 HB3 0.07 0.02 0.04 -0.04 1.64 1.74 2rlzA9 LEU 63 HG 0.12 -0.08 -0.05 -0.04 1.64 1.59 2rlzA9 LEU 63 HD13 0.13 0.01 -0.10 -0.04 0.93 0.92 2rlzA9 LEU 63 HD23 0.06 -0.01 -0.34 -0.04 0.89 0.56 2rlzA9 ILE 64 H 0.12 0.17 0.19 -0.55 8.25 8.18 2rlzA9 ILE 64 HA 0.08 0.14 0.91 -0.75 4.18 4.55 2rlzA9 ILE 64 HB 0.19 0.05 0.25 -0.04 1.89 2.34 2rlzA9 ILE 64 HG12 0.06 -0.03 -0.07 -0.04 1.49 1.41 2rlzA9 ILE 64 HG13 0.08 0.03 -0.71 -0.04 1.21 0.57 2rlzA9 ILE 64 HG23 0.10 -0.01 -0.12 -0.04 0.93 0.85 2rlzA9 ILE 64 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.77 2rlzA9 ALA 65 H 0.07 0.26 0.07 -0.55 8.40 8.24 2rlzA9 ALA 65 HA 0.09 0.43 0.89 -0.75 4.34 5.00 2rlzA9 ALA 65 HB3 0.05 -0.04 -0.05 -0.04 1.41 1.32 2rlzA9 GLN 66 H 0.08 0.50 0.18 -0.55 8.47 8.68 2rlzA9 GLN 66 HA 0.04 0.12 0.94 -0.75 4.36 4.70 2rlzA9 GLN 66 HB2 0.05 0.04 0.09 -0.04 2.15 2.28 2rlzA9 GLN 66 HB3 0.04 -0.00 0.01 -0.04 2.02 2.02 2rlzA9 GLN 66 HG2 0.03 0.07 0.03 -0.04 2.40 2.50 2rlzA9 GLN 66 HG3 0.05 -0.09 -0.40 -0.04 2.39 1.91 2rlzA9 GLN 66 HE21 0.03 -0.00 -0.06 -0.04 6.97 6.90 2rlzA9 GLN 66 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 2rlzA9 GLY 67 H 0.03 0.23 0.18 -0.55 8.43 8.33 2rlzA9 GLY 67 HA2 0.03 0.07 0.37 -0.51 4.01 3.97 2rlzA9 GLY 67 HA3 0.03 0.19 0.68 -0.51 4.01 4.40 2rlzA9 GLU 68 H 0.01 0.21 0.14 -0.55 8.60 8.41 2rlzA9 GLU 68 HA 0.01 0.10 0.50 -0.75 4.29 4.14 2rlzA9 GLU 68 HB2 0.01 -0.00 0.17 -0.04 2.09 2.22 2rlzA9 GLU 68 HB3 0.00 0.03 0.27 -0.04 1.99 2.26 2rlzA9 GLU 68 HG2 -0.00 0.01 0.08 -0.04 2.34 2.39 2rlzA9 GLU 68 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 2rlzA9 ASP 69 H 0.01 0.64 0.05 -0.55 8.40 8.55 2rlzA9 ASP 69 HA -0.01 0.10 0.38 -0.75 4.63 4.35 2rlzA9 ASP 69 HB2 -0.01 0.10 -0.41 -0.04 2.71 2.35 2rlzA9 ASP 69 HB3 -0.02 -0.23 -0.00 -0.04 2.70 2.41 2rlzA9 GLU 70 H 0.01 0.22 -0.16 -0.55 8.60 8.12 2rlzA9 GLU 70 HA 0.01 -0.08 0.19 -0.75 4.29 3.66 2rlzA9 GLU 70 HB2 0.02 0.00 0.16 -0.04 2.09 2.23 2rlzA9 GLU 70 HB3 0.02 0.03 -0.10 -0.04 1.99 1.90 2rlzA9 GLU 70 HG2 0.01 0.01 -0.36 -0.04 2.34 1.95 2rlzA9 GLU 70 HG3 0.01 0.25 -0.45 -0.04 2.34 2.11 2rlzA9 GLN 71 H -0.01 -0.03 -0.86 -0.55 8.47 7.02 2rlzA9 GLN 71 HA -0.01 0.20 0.58 -0.75 4.36 4.39 2rlzA9 GLN 71 HB2 -0.01 0.16 0.08 -0.04 2.15 2.33 2rlzA9 GLN 71 HB3 -0.02 -0.09 0.08 -0.04 2.02 1.95 2rlzA9 GLN 71 HG2 -0.02 -0.05 -0.30 -0.04 2.40 1.99 2rlzA9 GLN 71 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 2rlzA9 GLN 71 HE21 -0.02 -0.03 -0.05 -0.04 6.97 6.83 2rlzA9 GLN 71 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.66 2rlzA9 GLU 72 H -0.02 0.14 -0.03 -0.55 8.60 8.15 2rlzA9 GLU 72 HA -0.02 0.01 0.42 -0.75 4.29 3.94 2rlzA9 GLU 72 HB2 -0.02 -0.04 -0.06 -0.04 2.09 1.93 2rlzA9 GLU 72 HB3 -0.04 0.10 0.01 -0.04 1.99 2.02 2rlzA9 GLU 72 HG2 -0.03 0.17 0.00 -0.04 2.34 2.44 2rlzA9 GLU 72 HG3 -0.03 0.00 0.01 -0.04 2.34 2.28 2rlzA9 ALA 73 H -0.00 -0.02 -0.55 -0.55 8.40 7.28 2rlzA9 ALA 73 HA -0.01 0.05 0.26 -0.75 4.34 3.88 2rlzA9 ALA 73 HB3 0.02 0.05 -0.05 -0.04 1.41 1.38 2rlzA9 LEU 74 H 0.00 0.32 -0.22 -0.55 8.37 7.93 2rlzA9 LEU 74 HA 0.01 0.10 0.56 -0.75 4.35 4.27 2rlzA9 LEU 74 HB2 0.00 0.05 0.12 -0.04 1.64 1.77 2rlzA9 LEU 74 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 2rlzA9 LEU 74 HG 0.01 -0.01 0.09 -0.04 1.64 1.69 2rlzA9 LEU 74 HD13 0.01 0.01 0.04 -0.04 0.93 0.94 2rlzA9 LEU 74 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.80 2rlzA9 GLU 75 H -0.01 0.63 0.04 -0.55 8.60 8.72 2rlzA9 GLU 75 HA -0.00 0.09 0.44 -0.75 4.29 4.06 2rlzA9 GLU 75 HB2 -0.01 0.00 0.13 -0.04 2.09 2.18 2rlzA9 GLU 75 HB3 -0.01 -0.21 0.04 -0.04 1.99 1.77 2rlzA9 GLU 75 HG2 -0.01 0.01 -0.25 -0.04 2.34 2.06 2rlzA9 GLU 75 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.31 2rlzA9 LYS 76 H -0.02 0.05 0.09 -0.55 8.42 7.99 2rlzA9 LYS 76 HA -0.01 0.12 0.52 -0.75 4.32 4.20 2rlzA9 LYS 76 HB2 -0.03 -0.07 0.15 -0.04 1.87 1.87 2rlzA9 LYS 76 HB3 -0.06 -0.01 0.11 -0.04 1.79 1.79 2rlzA9 LYS 76 HG2 -0.05 -0.01 -0.08 -0.04 1.46 1.28 2rlzA9 LYS 76 HG3 -0.02 0.02 0.00 -0.04 1.46 1.42 2rlzA9 LYS 76 HD2 -0.06 0.01 0.03 -0.04 1.69 1.62 2rlzA9 LYS 76 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.55 2rlzA9 LYS 76 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 2rlzA9 LYS 76 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.87 2rlzA9 LEU 77 H -0.06 0.72 0.11 -0.55 8.37 8.59 2rlzA9 LEU 77 HA -0.13 -0.01 0.33 -0.75 4.35 3.78 2rlzA9 LEU 77 HB2 -0.05 0.18 0.22 -0.04 1.64 1.95 2rlzA9 LEU 77 HB3 -0.08 0.01 -0.05 -0.04 1.64 1.47 2rlzA9 LEU 77 HG -0.22 -0.05 -0.08 -0.04 1.64 1.25 2rlzA9 LEU 77 HD13 -0.06 -0.03 -0.18 -0.04 0.93 0.62 2rlzA9 LEU 77 HD23 -0.64 0.01 -0.05 -0.04 0.89 0.17 2rlzA9 ALA 78 H -0.01 0.37 -0.36 -0.55 8.40 7.86 2rlzA9 ALA 78 HA 0.02 -0.02 0.32 -0.75 4.34 3.90 2rlzA9 ALA 78 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2rlzA9 ALA 79 H 0.01 0.19 -0.74 -0.55 8.40 7.31 2rlzA9 ALA 79 HA 0.00 0.10 0.49 -0.75 4.34 4.18 2rlzA9 ALA 79 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 2rlzA9 TYR 80 H 0.09 0.65 -0.00 -0.55 8.29 8.48 2rlzA9 TYR 80 HA -0.03 0.02 0.40 -0.75 4.56 4.19 2rlzA9 TYR 80 HB2 -0.08 -0.02 -0.00 -0.04 3.06 2.91 2rlzA9 TYR 80 HB3 -0.15 0.03 0.04 -0.04 2.98 2.86 2rlzA9 TYR 80 HD2 -0.07 0.02 -0.18 -0.04 7.15 6.88 2rlzA9 TYR 80 HE2 0.05 -0.02 -0.08 -0.04 6.85 6.76 2rlzA9 VAL 81 H 0.06 0.86 -0.11 -0.55 8.24 8.50 2rlzA9 VAL 81 HA 0.06 -0.04 0.37 -0.75 4.13 3.77 2rlzA9 VAL 81 HB 0.04 0.11 0.02 -0.04 2.12 2.24 2rlzA9 VAL 81 HG13 0.07 -0.02 -0.01 -0.04 0.97 0.96 2rlzA9 VAL 81 HG23 0.11 -0.04 -0.06 -0.04 0.95 0.91 2rlzA9 GLN 82 H -0.04 0.21 -1.01 -0.55 8.47 7.09 2rlzA9 GLN 82 HA -0.03 0.11 0.80 -0.75 4.36 4.48 2rlzA9 GLN 82 HB2 -0.01 0.20 0.16 -0.04 2.15 2.45 2rlzA9 GLN 82 HB3 -0.02 -0.04 0.09 -0.04 2.02 2.01 2rlzA9 GLN 82 HG2 -0.00 -0.03 -0.03 -0.04 2.40 2.30 2rlzA9 GLN 82 HG3 0.00 -0.05 -0.28 -0.04 2.39 2.03 2rlzA9 GLN 82 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.88 2rlzA9 GLN 82 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 2rlzA9 GLU 83 H -0.12 0.17 -0.25 -0.55 8.60 7.86 2rlzA9 GLU 83 HA -0.14 -0.03 0.31 -0.75 4.29 3.68 2rlzA9 GLU 83 HB2 -0.07 -0.01 0.15 -0.04 2.09 2.12 2rlzA9 GLU 83 HB3 -0.09 -0.06 0.06 -0.04 1.99 1.86 2rlzA9 GLU 83 HG2 -0.29 0.04 0.06 -0.04 2.34 2.11 2rlzA9 GLU 83 HG3 -0.15 0.07 0.04 -0.04 2.34 2.25 2rlzA9 GLU 84 H -0.05 0.11 0.14 -0.55 8.60 8.25 2rlzA9 GLU 84 HA -0.03 -0.08 0.45 -0.75 4.29 3.89 2rlzA9 GLU 84 HB2 -0.02 0.11 -0.16 -0.04 2.09 1.98 2rlzA9 GLU 84 HB3 -0.02 0.06 0.13 -0.04 1.99 2.13 2rlzA9 GLU 84 HG2 -0.01 -0.08 0.04 -0.04 2.34 2.24 2rlzA9 GLU 84 HG3 -0.01 0.16 -0.03 -0.04 2.34 2.42 2rlzA9 VAL 85 H -0.02 0.02 0.03 -0.55 8.24 7.72 2rlzA9 VAL 85 HA -0.01 0.11 0.20 -0.75 4.13 3.67 2rlzA9 VAL 85 HB -0.00 0.02 0.07 -0.04 2.12 2.17 2rlzA9 VAL 85 HG13 -0.01 0.00 0.04 -0.04 0.97 0.97 2rlzA9 VAL 85 HG23 -0.01 0.00 0.01 -0.04 0.95 0.92