============================================================================= 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 57.854 148.269 -38.678 -99.200 -91.000 PHE 29 1.000 56.152 151.492 -51.582 -99.200 -91.000 PHE 34 1.000 63.385 139.821 -45.136 -99.200 -91.000 TYR 80 0.840 54.215 155.568 -40.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlzA8 MET 1 HA 0.00 -0.06 0.19 -0.75 4.52 3.90 2rlzA8 MET 1 HB2 0.00 -0.01 -0.05 -0.04 2.15 2.04 2rlzA8 MET 1 HB3 0.00 -0.01 0.06 -0.04 2.03 2.04 2rlzA8 MET 1 HG2 0.00 -0.01 0.05 -0.04 2.63 2.63 2rlzA8 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 2rlzA8 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2rlzA8 VAL 2 H 0.00 0.19 0.16 -0.55 8.24 8.05 2rlzA8 VAL 2 HA 0.00 0.17 0.67 -0.75 4.13 4.21 2rlzA8 VAL 2 HB 0.00 -0.04 -0.06 -0.04 2.12 1.99 2rlzA8 VAL 2 HG13 0.00 -0.03 -0.04 -0.04 0.97 0.86 2rlzA8 VAL 2 HG23 0.00 0.02 -0.21 -0.04 0.95 0.71 2rlzA8 GLN 3 H 0.00 0.21 0.06 -0.55 8.47 8.20 2rlzA8 GLN 3 HA 0.00 0.04 0.51 -0.75 4.36 4.15 2rlzA8 GLN 3 HB2 0.00 -0.02 -0.03 -0.04 2.15 2.07 2rlzA8 GLN 3 HB3 0.00 0.17 0.02 -0.04 2.02 2.17 2rlzA8 GLN 3 HG2 0.00 -0.09 -0.29 -0.04 2.40 1.98 2rlzA8 GLN 3 HG3 0.00 0.00 0.06 -0.04 2.39 2.41 2rlzA8 GLN 3 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 2rlzA8 GLN 3 HE22 0.00 0.00 -0.04 -0.04 7.69 7.61 2rlzA8 GLN 4 H 0.00 0.24 0.13 -0.55 8.47 8.30 2rlzA8 GLN 4 HA 0.00 0.13 0.83 -0.75 4.36 4.57 2rlzA8 GLN 4 HB2 0.00 -0.04 0.01 -0.04 2.15 2.07 2rlzA8 GLN 4 HB3 0.00 0.12 -0.00 -0.04 2.02 2.09 2rlzA8 GLN 4 HG2 0.00 0.03 0.08 -0.04 2.40 2.47 2rlzA8 GLN 4 HG3 0.00 -0.01 -0.45 -0.04 2.39 1.88 2rlzA8 GLN 4 HE21 0.00 -0.05 -0.07 -0.04 6.97 6.81 2rlzA8 GLN 4 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 2rlzA8 LYS 5 H 0.00 0.12 0.15 -0.55 8.42 8.14 2rlzA8 LYS 5 HA 0.00 0.11 0.65 -0.75 4.32 4.33 2rlzA8 LYS 5 HB2 0.00 -0.01 0.10 -0.04 1.87 1.91 2rlzA8 LYS 5 HB3 0.00 0.01 0.02 -0.04 1.79 1.78 2rlzA8 LYS 5 HG2 0.00 0.10 0.09 -0.04 1.46 1.61 2rlzA8 LYS 5 HG3 0.00 -0.00 0.10 -0.04 1.46 1.52 2rlzA8 LYS 5 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2rlzA8 LYS 5 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2rlzA8 LYS 5 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 2rlzA8 LYS 5 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 2rlzA8 VAL 6 H 0.00 0.21 0.22 -0.55 8.24 8.12 2rlzA8 VAL 6 HA 0.00 0.14 0.64 -0.75 4.13 4.16 2rlzA8 VAL 6 HB 0.00 -0.03 0.13 -0.04 2.12 2.18 2rlzA8 VAL 6 HG13 0.00 0.04 -0.28 -0.04 0.97 0.69 2rlzA8 VAL 6 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77 2rlzA8 GLU 7 H 0.00 0.18 0.16 -0.55 8.60 8.39 2rlzA8 GLU 7 HA 0.00 0.17 0.94 -0.75 4.29 4.65 2rlzA8 GLU 7 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 2rlzA8 GLU 7 HB3 0.00 0.08 0.03 -0.04 1.99 2.06 2rlzA8 GLU 7 HG2 0.00 0.07 -0.14 -0.04 2.34 2.23 2rlzA8 GLU 7 HG3 0.00 -0.07 -0.18 -0.04 2.34 2.05 2rlzA8 VAL 8 H 0.00 0.15 0.15 -0.55 8.24 7.99 2rlzA8 VAL 8 HA 0.00 0.05 0.60 -0.75 4.13 4.03 2rlzA8 VAL 8 HB 0.00 0.00 0.14 -0.04 2.12 2.22 2rlzA8 VAL 8 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 2rlzA8 VAL 8 HG23 0.00 -0.00 -0.02 -0.04 0.95 0.89 2rlzA8 ARG 9 H 0.00 0.08 0.06 -0.55 8.46 8.05 2rlzA8 ARG 9 HA 0.00 0.19 0.73 -0.75 4.34 4.51 2rlzA8 ARG 9 HB2 0.00 -0.14 0.16 -0.04 1.90 1.88 2rlzA8 ARG 9 HB3 0.00 0.09 0.04 -0.04 1.80 1.89 2rlzA8 ARG 9 HG2 0.00 0.07 -0.12 -0.04 1.67 1.58 2rlzA8 ARG 9 HG3 0.00 -0.05 -0.84 -0.04 1.67 0.74 2rlzA8 ARG 9 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.13 2rlzA8 ARG 9 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 2rlzA8 LEU 10 H 0.00 0.08 0.14 -0.55 8.37 8.05 2rlzA8 LEU 10 HA 0.00 0.02 0.38 -0.75 4.35 4.00 2rlzA8 LEU 10 HB2 0.00 0.17 -0.02 -0.04 1.64 1.75 2rlzA8 LEU 10 HB3 0.00 0.04 0.20 -0.04 1.64 1.84 2rlzA8 LEU 10 HG 0.00 -0.13 0.06 -0.04 1.64 1.53 2rlzA8 LEU 10 HD13 0.00 0.01 -0.02 -0.04 0.93 0.89 2rlzA8 LEU 10 HD23 0.00 0.01 0.06 -0.04 0.89 0.93 2rlzA8 LYS 11 H 0.00 0.14 0.31 -0.55 8.42 8.31 2rlzA8 LYS 11 HA 0.00 0.15 0.77 -0.75 4.32 4.49 2rlzA8 LYS 11 HB2 0.00 -0.01 -0.03 -0.04 1.87 1.79 2rlzA8 LYS 11 HB3 0.00 0.06 0.13 -0.04 1.79 1.94 2rlzA8 LYS 11 HG2 0.00 0.24 -0.47 -0.04 1.46 1.18 2rlzA8 LYS 11 HG3 0.00 -0.16 -0.29 -0.04 1.46 0.97 2rlzA8 LYS 11 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.54 2rlzA8 LYS 11 HD3 0.00 0.03 -0.04 -0.04 1.68 1.63 2rlzA8 LYS 11 HE2 -0.00 0.05 0.00 -0.04 2.99 3.01 2rlzA8 LYS 11 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2rlzA8 THR 12 H 0.00 0.24 0.24 -0.55 8.28 8.21 2rlzA8 THR 12 HA 0.00 0.15 0.80 -0.75 4.39 4.59 2rlzA8 THR 12 HB 0.00 -0.09 0.12 -0.04 4.32 4.31 2rlzA8 THR 12 HG23 0.00 0.08 -0.29 -0.04 1.22 0.97 2rlzA8 GLY 13 H 0.01 0.09 0.07 -0.55 8.43 8.05 2rlzA8 GLY 13 HA2 0.00 -0.09 0.33 -0.51 4.01 3.75 2rlzA8 GLY 13 HA3 0.00 0.25 0.78 -0.51 4.01 4.53 2rlzA8 LEU 14 H 0.01 0.06 0.08 -0.55 8.37 7.97 2rlzA8 LEU 14 HA 0.02 -0.04 0.35 -0.75 4.35 3.93 2rlzA8 LEU 14 HB2 0.04 0.01 -0.03 -0.04 1.64 1.62 2rlzA8 LEU 14 HB3 0.04 0.01 0.07 -0.04 1.64 1.73 2rlzA8 LEU 14 HG 0.01 -0.05 0.06 -0.04 1.64 1.61 2rlzA8 LEU 14 HD13 -0.00 0.02 -0.18 -0.04 0.93 0.72 2rlzA8 LEU 14 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 2rlzA8 GLN 15 H 0.03 -0.00 0.17 -0.55 8.47 8.12 2rlzA8 GLN 15 HA 0.01 0.30 0.60 -0.75 4.36 4.53 2rlzA8 GLN 15 HB2 0.02 -0.03 0.18 -0.04 2.15 2.28 2rlzA8 GLN 15 HB3 0.02 -0.23 0.28 -0.04 2.02 2.04 2rlzA8 GLN 15 HG2 0.01 0.10 0.07 -0.04 2.40 2.54 2rlzA8 GLN 15 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 2rlzA8 GLN 15 HE21 0.01 -0.04 0.06 -0.04 6.97 6.97 2rlzA8 GLN 15 HE22 0.01 0.04 0.04 -0.04 7.69 7.74 2rlzA8 ALA 16 H 0.02 0.18 0.18 -0.55 8.40 8.23 2rlzA8 ALA 16 HA 0.02 0.17 0.57 -0.75 4.34 4.35 2rlzA8 ALA 16 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 2rlzA8 ARG 17 H 0.03 0.03 -0.02 -0.55 8.46 7.95 2rlzA8 ARG 17 HA 0.04 0.12 0.45 -0.75 4.34 4.19 2rlzA8 ARG 17 HB2 0.03 -0.05 0.15 -0.04 1.90 1.99 2rlzA8 ARG 17 HB3 0.03 0.07 -0.02 -0.04 1.80 1.83 2rlzA8 ARG 17 HG2 0.02 0.04 0.03 -0.04 1.67 1.73 2rlzA8 ARG 17 HG3 0.02 -0.03 0.03 -0.04 1.67 1.65 2rlzA8 ARG 17 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 2rlzA8 ARG 17 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 2rlzA8 PRO 18 HA 0.11 0.14 0.41 -0.51 4.44 4.58 2rlzA8 PRO 18 HB2 0.11 0.09 -0.07 -0.04 2.28 2.37 2rlzA8 PRO 18 HB3 0.07 0.09 0.06 -0.04 2.02 2.20 2rlzA8 PRO 18 HG2 0.05 0.13 0.02 -0.04 2.03 2.19 2rlzA8 PRO 18 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 2rlzA8 PRO 18 HD2 0.04 -0.12 -0.34 -0.04 3.68 3.22 2rlzA8 PRO 18 HD3 0.04 0.19 0.10 -0.04 3.65 3.93 2rlzA8 ALA 19 H 0.07 0.30 -0.33 -0.55 8.40 7.89 2rlzA8 ALA 19 HA 0.13 0.06 0.37 -0.75 4.34 4.15 2rlzA8 ALA 19 HB3 0.02 0.05 0.01 -0.04 1.41 1.45 2rlzA8 ALA 20 H 0.07 0.33 -0.49 -0.55 8.40 7.77 2rlzA8 ALA 20 HA 0.05 -0.02 0.45 -0.75 4.34 4.07 2rlzA8 ALA 20 HB3 0.04 0.02 0.14 -0.04 1.41 1.56 2rlzA8 LEU 21 H 0.09 0.36 -0.27 -0.55 8.37 8.01 2rlzA8 LEU 21 HA 0.04 0.03 0.42 -0.75 4.35 4.09 2rlzA8 LEU 21 HB2 0.15 0.16 0.13 -0.04 1.64 2.04 2rlzA8 LEU 21 HB3 0.10 -0.03 -0.02 -0.04 1.64 1.65 2rlzA8 LEU 21 HG 0.08 0.02 0.06 -0.04 1.64 1.76 2rlzA8 LEU 21 HD13 0.14 0.01 -0.03 -0.04 0.93 1.01 2rlzA8 LEU 21 HD23 0.10 -0.01 0.00 -0.04 0.89 0.93 2rlzA8 PHE 22 H 0.20 0.35 -0.38 -0.55 8.34 7.96 2rlzA8 PHE 22 HA -0.08 0.00 0.32 -0.75 4.62 4.10 2rlzA8 PHE 22 HB2 0.00 0.06 0.15 -0.04 3.15 3.32 2rlzA8 PHE 22 HB3 -0.02 0.09 0.03 -0.04 3.06 3.12 2rlzA8 PHE 22 HD2 -0.01 0.00 -0.09 -0.04 7.28 7.14 2rlzA8 PHE 22 HE2 -0.02 0.02 -0.07 -0.04 7.38 7.28 2rlzA8 PHE 22 HZ -0.01 0.01 -0.08 -0.04 7.32 7.19 2rlzA8 VAL 23 H 0.14 0.35 -0.36 -0.55 8.24 7.82 2rlzA8 VAL 23 HA 0.09 0.03 0.46 -0.75 4.13 3.95 2rlzA8 VAL 23 HB 0.05 0.19 0.12 -0.04 2.12 2.43 2rlzA8 VAL 23 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.84 2rlzA8 VAL 23 HG23 0.05 -0.08 -0.02 -0.04 0.95 0.87 2rlzA8 GLN 24 H 0.01 0.30 -0.25 -0.55 8.47 7.99 2rlzA8 GLN 24 HA -0.00 0.01 0.41 -0.75 4.36 4.03 2rlzA8 GLN 24 HB2 -0.03 0.14 0.14 -0.04 2.15 2.36 2rlzA8 GLN 24 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.00 2rlzA8 GLN 24 HG2 0.02 0.19 0.14 -0.04 2.40 2.71 2rlzA8 GLN 24 HG3 0.02 -0.05 -0.00 -0.04 2.39 2.32 2rlzA8 GLN 24 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.92 2rlzA8 GLN 24 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2rlzA8 GLU 25 H -0.12 0.44 -0.44 -0.55 8.60 7.93 2rlzA8 GLU 25 HA -0.13 0.05 0.43 -0.75 4.29 3.89 2rlzA8 GLU 25 HB2 -0.30 0.12 0.08 -0.04 2.09 1.95 2rlzA8 GLU 25 HB3 -0.33 -0.11 0.01 -0.04 1.99 1.53 2rlzA8 GLU 25 HG2 -0.38 0.19 0.03 -0.04 2.34 2.14 2rlzA8 GLU 25 HG3 -0.74 -0.08 -0.08 -0.04 2.34 1.40 2rlzA8 ALA 26 H -0.04 0.32 -0.11 -0.55 8.40 8.03 2rlzA8 ALA 26 HA 0.04 0.05 0.46 -0.75 4.34 4.14 2rlzA8 ALA 26 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 2rlzA8 ASN 27 H 0.00 0.32 -0.41 -0.55 8.53 7.90 2rlzA8 ASN 27 HA -0.00 0.00 0.30 -0.75 4.76 4.30 2rlzA8 ASN 27 HB2 -0.00 0.04 0.09 -0.04 2.88 2.97 2rlzA8 ASN 27 HB3 -0.00 0.25 0.06 -0.04 2.79 3.06 2rlzA8 ASN 27 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 2rlzA8 ASN 27 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.67 2rlzA8 ARG 28 H 0.06 0.27 -0.85 -0.55 8.46 7.39 2rlzA8 ARG 28 HA -0.11 0.09 0.64 -0.75 4.34 4.21 2rlzA8 ARG 28 HB2 0.20 0.20 0.09 -0.04 1.90 2.35 2rlzA8 ARG 28 HB3 -0.01 -0.10 0.12 -0.04 1.80 1.77 2rlzA8 ARG 28 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.56 2rlzA8 ARG 28 HG3 -0.00 0.04 -0.11 -0.04 1.67 1.56 2rlzA8 ARG 28 HD2 0.05 0.03 0.02 -0.04 3.22 3.29 2rlzA8 ARG 28 HD3 0.05 -0.06 0.01 -0.04 3.22 3.18 2rlzA8 PHE 29 H 0.10 0.80 -0.36 -0.55 8.34 8.33 2rlzA8 PHE 29 HA -0.03 0.02 0.72 -0.75 4.62 4.57 2rlzA8 PHE 29 HB2 -0.05 0.04 0.01 -0.04 3.15 3.11 2rlzA8 PHE 29 HB3 -0.04 -0.15 -0.03 -0.04 3.06 2.81 2rlzA8 PHE 29 HD2 -0.04 -0.02 -0.11 -0.04 7.28 7.06 2rlzA8 PHE 29 HE2 -0.03 -0.05 0.04 -0.04 7.38 7.30 2rlzA8 PHE 29 HZ -0.02 -0.02 0.01 -0.04 7.32 7.25 2rlzA8 THR 30 H 0.03 0.10 0.10 -0.55 8.28 7.96 2rlzA8 THR 30 HA 0.01 0.17 0.41 -0.75 4.39 4.23 2rlzA8 THR 30 HB -0.00 0.06 0.09 -0.04 4.32 4.42 2rlzA8 THR 30 HG23 0.03 -0.02 0.07 -0.04 1.22 1.26 2rlzA8 SER 31 H 0.11 -0.04 -0.23 -0.55 8.46 7.76 2rlzA8 SER 31 HA 0.04 0.05 0.25 -0.75 4.49 4.08 2rlzA8 SER 31 HB2 0.01 0.07 -0.20 -0.04 3.95 3.79 2rlzA8 SER 31 HB3 0.06 -0.22 -0.25 -0.04 3.93 3.48 2rlzA8 ASP 32 H -0.00 0.07 0.37 -0.55 8.40 8.29 2rlzA8 ASP 32 HA -0.15 0.01 0.39 -0.75 4.63 4.13 2rlzA8 ASP 32 HB2 -0.03 -0.06 0.19 -0.04 2.71 2.78 2rlzA8 ASP 32 HB3 -0.57 0.03 -0.00 -0.04 2.70 2.11 2rlzA8 VAL 33 H -0.26 0.10 0.20 -0.55 8.24 7.73 2rlzA8 VAL 33 HA -0.12 0.12 0.95 -0.75 4.13 4.32 2rlzA8 VAL 33 HB -0.01 0.06 0.12 -0.04 2.12 2.24 2rlzA8 VAL 33 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.91 2rlzA8 VAL 33 HG23 -0.06 -0.01 -0.05 -0.04 0.95 0.79 2rlzA8 PHE 34 H 0.07 0.57 0.34 -0.55 8.34 8.76 2rlzA8 PHE 34 HA 0.01 0.14 1.00 -0.75 4.62 5.02 2rlzA8 PHE 34 HB2 0.01 0.04 0.19 -0.04 3.15 3.36 2rlzA8 PHE 34 HB3 0.01 -0.02 0.05 -0.04 3.06 3.06 2rlzA8 PHE 34 HD2 0.01 0.11 0.06 -0.04 7.28 7.41 2rlzA8 PHE 34 HE2 0.01 0.02 0.03 -0.04 7.38 7.40 2rlzA8 PHE 34 HZ 0.01 -0.04 -0.00 -0.04 7.32 7.25 2rlzA8 LEU 35 H 0.16 0.20 0.13 -0.55 8.37 8.31 2rlzA8 LEU 35 HA 0.07 0.36 0.83 -0.75 4.35 4.85 2rlzA8 LEU 35 HB2 -0.04 -0.08 -0.08 -0.04 1.64 1.40 2rlzA8 LEU 35 HB3 -0.03 0.00 -0.16 -0.04 1.64 1.40 2rlzA8 LEU 35 HG 0.07 0.13 -0.66 -0.04 1.64 1.14 2rlzA8 LEU 35 HD13 -0.20 0.01 -0.20 -0.04 0.93 0.50 2rlzA8 LEU 35 HD23 0.07 -0.01 -0.20 -0.04 0.89 0.71 2rlzA8 GLU 36 H 0.04 0.39 0.22 -0.55 8.60 8.70 2rlzA8 GLU 36 HA 0.01 0.27 0.88 -0.75 4.29 4.70 2rlzA8 GLU 36 HB2 0.02 0.04 -0.13 -0.04 2.09 1.99 2rlzA8 GLU 36 HB3 0.01 -0.06 -0.01 -0.04 1.99 1.89 2rlzA8 GLU 36 HG2 0.00 -0.19 -0.27 -0.04 2.34 1.84 2rlzA8 GLU 36 HG3 0.00 0.08 -0.22 -0.04 2.34 2.17 2rlzA8 LYS 37 H 0.00 0.46 -0.02 -0.55 8.42 8.31 2rlzA8 LYS 37 HA 0.00 0.02 0.69 -0.75 4.32 4.28 2rlzA8 LYS 37 HB2 -0.00 0.04 0.06 -0.04 1.87 1.93 2rlzA8 LYS 37 HB3 -0.00 0.13 0.12 -0.04 1.79 2.00 2rlzA8 LYS 37 HG2 -0.01 -0.09 -0.31 -0.04 1.46 1.01 2rlzA8 LYS 37 HG3 -0.01 0.10 0.17 -0.04 1.46 1.68 2rlzA8 LYS 37 HD2 -0.01 0.06 0.03 -0.04 1.69 1.72 2rlzA8 LYS 37 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 2rlzA8 LYS 37 HE2 -0.03 0.03 -0.08 -0.04 2.99 2.86 2rlzA8 LYS 37 HE3 -0.05 -0.06 -0.15 -0.04 2.99 2.69 2rlzA8 ASP 38 H 0.00 0.19 0.13 -0.55 8.40 8.17 2rlzA8 ASP 38 HA -0.00 0.06 0.35 -0.75 4.63 4.29 2rlzA8 ASP 38 HB2 -0.00 -0.01 -0.17 -0.04 2.71 2.49 2rlzA8 ASP 38 HB3 -0.00 0.16 0.29 -0.04 2.70 3.11 2rlzA8 GLY 39 H -0.00 -0.01 -0.42 -0.55 8.43 7.45 2rlzA8 GLY 39 HA2 -0.00 -0.01 0.24 -0.51 4.01 3.73 2rlzA8 GLY 39 HA3 -0.00 0.19 0.56 -0.51 4.01 4.25 2rlzA8 LYS 40 H -0.00 0.27 -0.81 -0.55 8.42 7.33 2rlzA8 LYS 40 HA -0.00 0.06 0.53 -0.75 4.32 4.15 2rlzA8 LYS 40 HB2 -0.01 0.07 0.22 -0.04 1.87 2.11 2rlzA8 LYS 40 HB3 -0.00 0.01 0.04 -0.04 1.79 1.79 2rlzA8 LYS 40 HG2 -0.00 0.09 0.02 -0.04 1.46 1.52 2rlzA8 LYS 40 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 2rlzA8 LYS 40 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 2rlzA8 LYS 40 HD3 -0.00 -0.04 -0.19 -0.04 1.68 1.40 2rlzA8 LYS 40 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2rlzA8 LYS 40 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2rlzA8 LYS 41 H -0.00 0.22 0.28 -0.55 8.42 8.37 2rlzA8 LYS 41 HA 0.01 0.14 0.86 -0.75 4.32 4.58 2rlzA8 LYS 41 HB2 -0.00 -0.00 0.06 -0.04 1.87 1.88 2rlzA8 LYS 41 HB3 0.00 -0.01 0.07 -0.04 1.79 1.82 2rlzA8 LYS 41 HG2 0.06 0.20 0.05 -0.04 1.46 1.73 2rlzA8 LYS 41 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.40 2rlzA8 LYS 41 HD2 -0.05 -0.06 -0.04 -0.04 1.69 1.51 2rlzA8 LYS 41 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 2rlzA8 LYS 41 HE2 0.05 -0.08 -0.02 -0.04 2.99 2.90 2rlzA8 LYS 41 HE3 -0.26 -0.05 -0.01 -0.04 2.99 2.62 2rlzA8 VAL 42 H 0.03 0.31 0.22 -0.55 8.24 8.25 2rlzA8 VAL 42 HA 0.01 0.22 0.84 -0.75 4.13 4.45 2rlzA8 VAL 42 HB -0.01 -0.27 0.13 -0.04 2.12 1.92 2rlzA8 VAL 42 HG13 -0.02 0.05 -0.17 -0.04 0.97 0.79 2rlzA8 VAL 42 HG23 -0.02 0.04 -0.09 -0.04 0.95 0.83 2rlzA8 ASN 43 H 0.01 0.08 0.16 -0.55 8.53 8.24 2rlzA8 ASN 43 HA 0.07 0.14 0.41 -0.75 4.76 4.62 2rlzA8 ASN 43 HB2 0.01 0.04 0.23 -0.04 2.88 3.12 2rlzA8 ASN 43 HB3 0.00 -0.40 0.27 -0.04 2.79 2.62 2rlzA8 ASN 43 HD21 0.02 0.06 0.03 -0.04 7.03 7.11 2rlzA8 ASN 43 HD22 0.01 -0.04 0.07 -0.04 7.74 7.74 2rlzA8 ALA 44 H -0.00 -0.23 0.06 -0.55 8.40 7.69 2rlzA8 ALA 44 HA 0.00 0.00 0.45 -0.75 4.34 4.04 2rlzA8 ALA 44 HB3 -0.30 -0.02 0.01 -0.04 1.41 1.06 2rlzA8 LYS 45 H -0.04 -0.47 0.26 -0.55 8.42 7.62 2rlzA8 LYS 45 HA -0.10 0.13 0.28 -0.75 4.32 3.88 2rlzA8 LYS 45 HB2 0.11 -0.05 -0.01 -0.04 1.87 1.88 2rlzA8 LYS 45 HB3 0.07 0.30 0.08 -0.04 1.79 2.21 2rlzA8 LYS 45 HG2 -0.05 -0.08 -0.40 -0.04 1.46 0.89 2rlzA8 LYS 45 HG3 -0.00 -0.06 -0.21 -0.04 1.46 1.14 2rlzA8 LYS 45 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 2rlzA8 LYS 45 HD3 0.00 0.05 -0.04 -0.04 1.68 1.66 2rlzA8 LYS 45 HE2 -0.02 0.07 -0.08 -0.04 2.99 2.92 2rlzA8 LYS 45 HE3 -0.08 -0.01 -0.04 -0.04 2.99 2.82 2rlzA8 SER 46 H -0.02 -0.32 0.22 -0.55 8.46 7.78 2rlzA8 SER 46 HA -0.00 0.13 0.47 -0.75 4.49 4.32 2rlzA8 SER 46 HB2 -0.01 -0.12 0.20 -0.04 3.95 3.99 2rlzA8 SER 46 HB3 -0.00 0.05 0.13 -0.04 3.93 4.06 2rlzA8 ILE 47 H -0.00 0.21 0.25 -0.55 8.25 8.15 2rlzA8 ILE 47 HA -0.02 0.16 0.35 -0.75 4.18 3.91 2rlzA8 ILE 47 HB 0.00 -0.03 0.09 -0.04 1.89 1.92 2rlzA8 ILE 47 HG12 0.02 0.08 -0.11 -0.04 1.49 1.44 2rlzA8 ILE 47 HG13 0.02 -0.00 0.18 -0.04 1.21 1.36 2rlzA8 ILE 47 HG23 0.00 0.02 -0.06 -0.04 0.93 0.85 2rlzA8 ILE 47 HD13 0.02 0.01 0.06 -0.04 0.88 0.93 2rlzA8 MET 48 H -0.01 0.05 -0.26 -0.55 8.47 7.71 2rlzA8 MET 48 HA -0.01 0.12 0.35 -0.75 4.52 4.23 2rlzA8 MET 48 HB2 -0.00 -0.06 0.02 -0.04 2.15 2.06 2rlzA8 MET 48 HB3 -0.00 0.10 0.01 -0.04 2.03 2.09 2rlzA8 MET 48 HG2 -0.00 0.08 0.02 -0.04 2.63 2.69 2rlzA8 MET 48 HG3 -0.00 -0.13 0.07 -0.04 2.56 2.46 2rlzA8 MET 48 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 2rlzA8 GLY 49 H -0.02 0.11 -0.31 -0.55 8.43 7.67 2rlzA8 GLY 49 HA2 -0.01 0.08 0.35 -0.51 4.01 3.92 2rlzA8 GLY 49 HA3 -0.02 -0.09 0.29 -0.51 4.01 3.67 2rlzA8 LEU 50 H -0.04 0.23 -0.50 -0.55 8.37 7.51 2rlzA8 LEU 50 HA -0.05 0.07 0.47 -0.75 4.35 4.09 2rlzA8 LEU 50 HB2 -0.05 0.08 0.11 -0.04 1.64 1.74 2rlzA8 LEU 50 HB3 -0.05 0.04 -0.13 -0.04 1.64 1.47 2rlzA8 LEU 50 HG -0.11 0.01 -0.13 -0.04 1.64 1.37 2rlzA8 LEU 50 HD13 -0.14 -0.00 -0.27 -0.04 0.93 0.48 2rlzA8 LEU 50 HD23 -0.17 0.00 -0.09 -0.04 0.89 0.58 2rlzA8 MET 51 H -0.02 0.57 0.09 -0.55 8.47 8.57 2rlzA8 MET 51 HA -0.01 0.03 0.29 -0.75 4.52 4.08 2rlzA8 MET 51 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.19 2rlzA8 MET 51 HB3 -0.00 -0.01 0.01 -0.04 2.03 1.98 2rlzA8 MET 51 HG2 -0.00 0.01 -0.00 -0.04 2.63 2.60 2rlzA8 MET 51 HG3 -0.01 0.07 -0.02 -0.04 2.56 2.56 2rlzA8 MET 51 HE3 0.00 0.00 -0.03 -0.04 2.10 2.04 2rlzA8 SER 52 H -0.01 0.18 -0.76 -0.55 8.46 7.32 2rlzA8 SER 52 HA -0.01 0.00 0.50 -0.75 4.49 4.24 2rlzA8 SER 52 HB2 -0.01 0.05 0.06 -0.04 3.95 4.01 2rlzA8 SER 52 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.83 2rlzA8 LEU 53 H -0.02 0.15 -0.05 -0.55 8.37 7.91 2rlzA8 LEU 53 HA -0.01 0.08 0.66 -0.75 4.35 4.33 2rlzA8 LEU 53 HB2 -0.02 0.01 0.11 -0.04 1.64 1.71 2rlzA8 LEU 53 HB3 -0.01 -0.08 0.22 -0.04 1.64 1.73 2rlzA8 LEU 53 HG -0.01 0.13 0.10 -0.04 1.64 1.81 2rlzA8 LEU 53 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.81 2rlzA8 LEU 53 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.67 2rlzA8 ALA 54 H -0.01 0.19 0.22 -0.55 8.40 8.25 2rlzA8 ALA 54 HA -0.01 0.10 0.50 -0.75 4.34 4.17 2rlzA8 ALA 54 HB3 -0.01 0.05 0.04 -0.04 1.41 1.46 2rlzA8 VAL 55 H -0.00 0.27 0.21 -0.55 8.24 8.16 2rlzA8 VAL 55 HA -0.00 0.18 0.72 -0.75 4.13 4.28 2rlzA8 VAL 55 HB 0.00 -0.04 0.08 -0.04 2.12 2.12 2rlzA8 VAL 55 HG13 -0.01 0.01 -0.29 -0.04 0.97 0.63 2rlzA8 VAL 55 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.78 2rlzA8 SER 56 H 0.00 0.23 0.15 -0.55 8.46 8.30 2rlzA8 SER 56 HA 0.00 0.09 0.63 -0.75 4.49 4.47 2rlzA8 SER 56 HB2 0.00 0.08 -0.02 -0.04 3.95 3.97 2rlzA8 SER 56 HB3 0.00 0.11 -0.07 -0.04 3.93 3.93 2rlzA8 THR 57 H 0.01 0.14 0.11 -0.55 8.28 7.99 2rlzA8 THR 57 HA 0.01 0.01 0.43 -0.75 4.39 4.08 2rlzA8 THR 57 HB 0.01 0.06 0.01 -0.04 4.32 4.36 2rlzA8 THR 57 HG23 0.01 0.00 0.06 -0.04 1.22 1.25 2rlzA8 GLY 58 H 0.01 0.15 0.26 -0.55 8.43 8.30 2rlzA8 GLY 58 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 2rlzA8 GLY 58 HA3 0.01 0.16 0.78 -0.51 4.01 4.44 2rlzA8 THR 59 H 0.01 0.35 0.07 -0.55 8.28 8.16 2rlzA8 THR 59 HA 0.01 0.08 0.61 -0.75 4.39 4.34 2rlzA8 THR 59 HB 0.01 -0.03 0.17 -0.04 4.32 4.43 2rlzA8 THR 59 HG23 0.00 -0.01 0.09 -0.04 1.22 1.26 2rlzA8 GLU 60 H 0.01 0.13 0.22 -0.55 8.60 8.41 2rlzA8 GLU 60 HA 0.02 0.21 0.84 -0.75 4.29 4.61 2rlzA8 GLU 60 HB2 0.01 -0.04 -0.01 -0.04 2.09 2.01 2rlzA8 GLU 60 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 2rlzA8 GLU 60 HG2 0.01 0.16 -0.35 -0.04 2.34 2.11 2rlzA8 GLU 60 HG3 0.01 -0.02 -0.19 -0.04 2.34 2.10 2rlzA8 VAL 61 H 0.02 0.26 0.17 -0.55 8.24 8.14 2rlzA8 VAL 61 HA 0.01 0.21 0.81 -0.75 4.13 4.41 2rlzA8 VAL 61 HB 0.01 0.03 -0.31 -0.04 2.12 1.81 2rlzA8 VAL 61 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.85 2rlzA8 VAL 61 HG23 -0.00 -0.01 -0.20 -0.04 0.95 0.70 2rlzA8 THR 62 H 0.02 0.97 0.35 -0.55 8.28 9.07 2rlzA8 THR 62 HA 0.03 0.11 0.67 -0.75 4.39 4.45 2rlzA8 THR 62 HB 0.03 -0.10 0.20 -0.04 4.32 4.40 2rlzA8 THR 62 HG23 0.02 0.02 -0.08 -0.04 1.22 1.15 2rlzA8 LEU 63 H 0.04 0.26 0.23 -0.55 8.37 8.35 2rlzA8 LEU 63 HA 0.08 0.30 0.81 -0.75 4.35 4.79 2rlzA8 LEU 63 HB2 0.08 0.02 0.06 -0.04 1.64 1.75 2rlzA8 LEU 63 HB3 0.05 -0.02 0.16 -0.04 1.64 1.79 2rlzA8 LEU 63 HG 0.12 0.07 -0.01 -0.04 1.64 1.78 2rlzA8 LEU 63 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 2rlzA8 LEU 63 HD23 0.05 -0.02 -0.31 -0.04 0.89 0.57 2rlzA8 ILE 64 H 0.13 0.70 0.28 -0.55 8.25 8.81 2rlzA8 ILE 64 HA 0.07 0.14 0.92 -0.75 4.18 4.55 2rlzA8 ILE 64 HB 0.17 -0.03 0.08 -0.04 1.89 2.07 2rlzA8 ILE 64 HG12 0.05 0.06 -0.49 -0.04 1.49 1.07 2rlzA8 ILE 64 HG13 0.08 0.15 -0.37 -0.04 1.21 1.03 2rlzA8 ILE 64 HG23 0.05 0.00 -0.09 -0.04 0.93 0.85 2rlzA8 ILE 64 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 2rlzA8 ALA 65 H 0.06 0.23 0.10 -0.55 8.40 8.24 2rlzA8 ALA 65 HA 0.09 0.36 1.03 -0.75 4.34 5.07 2rlzA8 ALA 65 HB3 0.00 -0.01 0.01 -0.04 1.41 1.38 2rlzA8 GLN 66 H 0.15 0.39 0.08 -0.55 8.47 8.54 2rlzA8 GLN 66 HA 0.06 0.15 0.91 -0.75 4.36 4.72 2rlzA8 GLN 66 HB2 0.07 -0.01 0.03 -0.04 2.15 2.21 2rlzA8 GLN 66 HB3 0.08 0.02 -0.01 -0.04 2.02 2.07 2rlzA8 GLN 66 HG2 0.30 0.04 0.07 -0.04 2.40 2.77 2rlzA8 GLN 66 HG3 0.19 -0.02 0.22 -0.04 2.39 2.74 2rlzA8 GLN 66 HE21 -0.06 -0.00 -0.00 -0.04 6.97 6.87 2rlzA8 GLN 66 HE22 0.26 0.05 -0.01 -0.04 7.69 7.95 2rlzA8 GLY 67 H 0.04 0.38 0.16 -0.55 8.43 8.46 2rlzA8 GLY 67 HA2 0.04 0.10 0.37 -0.51 4.01 4.01 2rlzA8 GLY 67 HA3 0.04 -0.00 0.34 -0.51 4.01 3.88 2rlzA8 GLU 68 H 0.04 0.16 0.17 -0.55 8.60 8.42 2rlzA8 GLU 68 HA 0.02 0.21 0.65 -0.75 4.29 4.43 2rlzA8 GLU 68 HB2 0.04 -0.05 0.18 -0.04 2.09 2.22 2rlzA8 GLU 68 HB3 0.03 0.07 0.05 -0.04 1.99 2.10 2rlzA8 GLU 68 HG2 0.02 -0.06 0.02 -0.04 2.34 2.28 2rlzA8 GLU 68 HG3 0.02 0.05 0.05 -0.04 2.34 2.42 2rlzA8 ASP 69 H 0.07 0.07 0.05 -0.55 8.40 8.05 2rlzA8 ASP 69 HA 0.09 0.25 0.71 -0.75 4.63 4.93 2rlzA8 ASP 69 HB2 0.29 -0.07 0.17 -0.04 2.71 3.06 2rlzA8 ASP 69 HB3 0.42 0.09 0.23 -0.04 2.70 3.40 2rlzA8 GLU 70 H 0.01 0.32 -1.06 -0.55 8.60 7.33 2rlzA8 GLU 70 HA -0.05 0.11 0.25 -0.75 4.29 3.84 2rlzA8 GLU 70 HB2 -0.03 -0.00 0.03 -0.04 2.09 2.05 2rlzA8 GLU 70 HB3 0.01 -0.05 -0.19 -0.04 1.99 1.72 2rlzA8 GLU 70 HG2 0.00 0.17 0.03 -0.04 2.34 2.50 2rlzA8 GLU 70 HG3 -0.01 -0.00 -0.17 -0.04 2.34 2.12 2rlzA8 GLN 71 H -0.13 0.04 -1.36 -0.55 8.47 6.48 2rlzA8 GLN 71 HA -0.14 0.06 0.31 -0.75 4.36 3.84 2rlzA8 GLN 71 HB2 -0.09 0.06 0.06 -0.04 2.15 2.15 2rlzA8 GLN 71 HB3 -0.29 0.08 0.03 -0.04 2.02 1.80 2rlzA8 GLN 71 HG2 -0.26 -0.01 -0.28 -0.04 2.40 1.81 2rlzA8 GLN 71 HG3 -0.12 -0.05 0.05 -0.04 2.39 2.23 2rlzA8 GLN 71 HE21 -0.03 -0.01 0.00 -0.04 6.97 6.89 2rlzA8 GLN 71 HE22 -0.00 0.03 -0.00 -0.04 7.69 7.68 2rlzA8 GLU 72 H -0.77 0.32 -0.36 -0.55 8.60 7.24 2rlzA8 GLU 72 HA -0.53 -0.01 0.34 -0.75 4.29 3.33 2rlzA8 GLU 72 HB2 -0.30 0.07 -0.07 -0.04 2.09 1.76 2rlzA8 GLU 72 HB3 -1.11 0.07 0.02 -0.04 1.99 0.94 2rlzA8 GLU 72 HG2 -0.09 0.12 -0.11 -0.04 2.34 2.22 2rlzA8 GLU 72 HG3 -0.24 -0.21 -0.09 -0.04 2.34 1.76 2rlzA8 ALA 73 H -0.20 0.45 -0.34 -0.55 8.40 7.76 2rlzA8 ALA 73 HA -0.12 0.01 0.39 -0.75 4.34 3.86 2rlzA8 ALA 73 HB3 -0.06 0.05 0.03 -0.04 1.41 1.39 2rlzA8 LEU 74 H -0.11 0.21 -0.12 -0.55 8.37 7.81 2rlzA8 LEU 74 HA -0.05 0.10 0.56 -0.75 4.35 4.21 2rlzA8 LEU 74 HB2 -0.06 0.01 0.03 -0.04 1.64 1.58 2rlzA8 LEU 74 HB3 -0.04 0.02 0.04 -0.04 1.64 1.62 2rlzA8 LEU 74 HG -0.07 0.03 0.04 -0.04 1.64 1.60 2rlzA8 LEU 74 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.84 2rlzA8 LEU 74 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 2rlzA8 GLU 75 H -0.14 0.85 0.10 -0.55 8.60 8.87 2rlzA8 GLU 75 HA -0.05 0.08 0.43 -0.75 4.29 3.99 2rlzA8 GLU 75 HB2 -0.09 -0.04 0.04 -0.04 2.09 1.95 2rlzA8 GLU 75 HB3 -0.19 -0.04 -0.01 -0.04 1.99 1.72 2rlzA8 GLU 75 HG2 -0.05 -0.02 -0.08 -0.04 2.34 2.15 2rlzA8 GLU 75 HG3 -0.06 0.01 -0.33 -0.04 2.34 1.92 2rlzA8 LYS 76 H -0.18 0.18 0.04 -0.55 8.42 7.91 2rlzA8 LYS 76 HA -0.04 0.09 0.49 -0.75 4.32 4.11 2rlzA8 LYS 76 HB2 -0.19 -0.03 0.15 -0.04 1.87 1.76 2rlzA8 LYS 76 HB3 -0.29 0.01 0.18 -0.04 1.79 1.64 2rlzA8 LYS 76 HG2 -0.44 -0.01 -0.03 -0.04 1.46 0.95 2rlzA8 LYS 76 HG3 -0.63 -0.04 -0.10 -0.04 1.46 0.66 2rlzA8 LYS 76 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.60 2rlzA8 LYS 76 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 2rlzA8 LYS 76 HE2 -0.06 0.02 0.02 -0.04 2.99 2.94 2rlzA8 LYS 76 HE3 -0.07 0.02 -0.03 -0.04 2.99 2.87 2rlzA8 LEU 77 H -0.24 0.53 0.12 -0.55 8.37 8.24 2rlzA8 LEU 77 HA -0.32 -0.02 0.37 -0.75 4.35 3.63 2rlzA8 LEU 77 HB2 -0.15 0.21 0.26 -0.04 1.64 1.92 2rlzA8 LEU 77 HB3 -0.11 -0.00 -0.01 -0.04 1.64 1.47 2rlzA8 LEU 77 HG -0.90 -0.03 0.03 -0.04 1.64 0.70 2rlzA8 LEU 77 HD13 -0.38 0.04 -0.06 -0.04 0.93 0.49 2rlzA8 LEU 77 HD23 -0.05 -0.00 -0.03 -0.04 0.89 0.76 2rlzA8 ALA 78 H -0.06 0.40 -0.32 -0.55 8.40 7.88 2rlzA8 ALA 78 HA 0.01 -0.02 0.34 -0.75 4.34 3.91 2rlzA8 ALA 78 HB3 -0.01 0.03 0.12 -0.04 1.41 1.50 2rlzA8 ALA 79 H 0.02 0.22 -0.75 -0.55 8.40 7.35 2rlzA8 ALA 79 HA 0.03 0.05 0.50 -0.75 4.34 4.16 2rlzA8 ALA 79 HB3 0.09 0.05 0.15 -0.04 1.41 1.67 2rlzA8 TYR 80 H 0.27 0.70 0.08 -0.55 8.29 8.79 2rlzA8 TYR 80 HA -0.03 0.01 0.42 -0.75 4.56 4.20 2rlzA8 TYR 80 HB2 -0.14 0.05 0.13 -0.04 3.06 3.06 2rlzA8 TYR 80 HB3 -0.07 -0.06 -0.04 -0.04 2.98 2.77 2rlzA8 TYR 80 HD2 -0.06 0.06 -0.02 -0.04 7.15 7.09 2rlzA8 TYR 80 HE2 -0.04 -0.02 -0.05 -0.04 6.85 6.71 2rlzA8 VAL 81 H 0.09 0.91 -0.03 -0.55 8.24 8.66 2rlzA8 VAL 81 HA 0.09 -0.02 0.40 -0.75 4.13 3.84 2rlzA8 VAL 81 HB 0.05 0.12 0.02 -0.04 2.12 2.26 2rlzA8 VAL 81 HG13 0.06 -0.02 -0.03 -0.04 0.97 0.94 2rlzA8 VAL 81 HG23 0.12 -0.05 -0.02 -0.04 0.95 0.96 2rlzA8 GLN 82 H 0.04 0.21 -0.91 -0.55 8.47 7.26 2rlzA8 GLN 82 HA 0.01 -0.01 0.37 -0.75 4.36 3.98 2rlzA8 GLN 82 HB2 0.01 0.24 0.23 -0.04 2.15 2.59 2rlzA8 GLN 82 HB3 -0.01 0.05 -0.02 -0.04 2.02 2.00 2rlzA8 GLN 82 HG2 -0.00 -0.08 0.05 -0.04 2.40 2.33 2rlzA8 GLN 82 HG3 -0.00 -0.01 0.17 -0.04 2.39 2.50 2rlzA8 GLN 82 HE21 0.01 0.02 0.08 -0.04 6.97 7.04 2rlzA8 GLN 82 HE22 0.01 -0.06 0.02 -0.04 7.69 7.61 2rlzA8 GLU 83 H 0.01 0.24 -0.93 -0.55 8.60 7.37 2rlzA8 GLU 83 HA -0.02 -0.06 0.32 -0.75 4.29 3.78 2rlzA8 GLU 83 HB2 0.01 0.02 -0.12 -0.04 2.09 1.96 2rlzA8 GLU 83 HB3 -0.00 0.14 0.00 -0.04 1.99 2.09 2rlzA8 GLU 83 HG2 -0.01 0.03 -0.33 -0.04 2.34 1.99 2rlzA8 GLU 83 HG3 -0.00 -0.06 -0.05 -0.04 2.34 2.18 2rlzA8 GLU 84 H -0.07 0.07 0.04 -0.55 8.60 8.10 2rlzA8 GLU 84 HA -0.05 0.01 0.28 -0.75 4.29 3.78 2rlzA8 GLU 84 HB2 -0.06 -0.08 0.17 -0.04 2.09 2.08 2rlzA8 GLU 84 HB3 -0.06 0.07 0.06 -0.04 1.99 2.03 2rlzA8 GLU 84 HG2 -0.11 0.03 0.02 -0.04 2.34 2.24 2rlzA8 GLU 84 HG3 -0.16 -0.00 0.08 -0.04 2.34 2.21 2rlzA8 VAL 85 H -0.02 0.13 0.27 -0.55 8.24 8.07 2rlzA8 VAL 85 HA -0.01 0.08 0.18 -0.75 4.13 3.62 2rlzA8 VAL 85 HB -0.01 -0.06 0.10 -0.04 2.12 2.11 2rlzA8 VAL 85 HG13 -0.01 -0.02 0.06 -0.04 0.97 0.97 2rlzA8 VAL 85 HG23 -0.01 0.03 0.13 -0.04 0.95 1.05