============================================================================= 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 57.221 148.622 -37.632 -99.200 -91.000 PHE 29 1.000 59.760 146.774 -48.981 -99.200 -91.000 PHE 34 1.000 61.557 138.066 -43.852 -99.200 -91.000 TYR 80 0.840 55.122 155.301 -37.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlzA7 MET 1 HA -0.00 -0.04 0.17 -0.75 4.52 3.90 2rlzA7 MET 1 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.15 2rlzA7 MET 1 HB3 -0.00 -0.01 -0.06 -0.04 2.03 1.93 2rlzA7 MET 1 HG2 -0.00 -0.00 0.07 -0.04 2.63 2.66 2rlzA7 MET 1 HG3 -0.00 -0.01 0.07 -0.04 2.56 2.58 2rlzA7 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2rlzA7 VAL 2 H -0.00 0.40 0.16 -0.55 8.24 8.25 2rlzA7 VAL 2 HA -0.00 0.08 0.58 -0.75 4.13 4.04 2rlzA7 VAL 2 HB -0.00 -0.03 -0.09 -0.04 2.12 1.96 2rlzA7 VAL 2 HG13 -0.00 -0.03 -0.03 -0.04 0.97 0.87 2rlzA7 VAL 2 HG23 -0.00 -0.00 -0.14 -0.04 0.95 0.77 2rlzA7 GLN 3 H -0.00 0.24 0.17 -0.55 8.47 8.34 2rlzA7 GLN 3 HA -0.00 0.10 0.64 -0.75 4.36 4.35 2rlzA7 GLN 3 HB2 -0.00 0.01 -0.02 -0.04 2.15 2.10 2rlzA7 GLN 3 HB3 -0.00 0.13 -0.06 -0.04 2.02 2.05 2rlzA7 GLN 3 HG2 -0.00 -0.05 -0.23 -0.04 2.40 2.08 2rlzA7 GLN 3 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.36 2rlzA7 GLN 3 HE21 -0.00 0.02 -0.11 -0.04 6.97 6.83 2rlzA7 GLN 3 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 2rlzA7 GLN 4 H -0.00 0.26 0.19 -0.55 8.47 8.37 2rlzA7 GLN 4 HA -0.00 0.13 0.81 -0.75 4.36 4.54 2rlzA7 GLN 4 HB2 -0.00 -0.03 -0.17 -0.04 2.15 1.91 2rlzA7 GLN 4 HB3 -0.00 0.08 -0.01 -0.04 2.02 2.05 2rlzA7 GLN 4 HG2 -0.00 -0.08 0.17 -0.04 2.40 2.44 2rlzA7 GLN 4 HG3 -0.00 0.02 0.14 -0.04 2.39 2.50 2rlzA7 GLN 4 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.95 2rlzA7 GLN 4 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 2rlzA7 LYS 5 H -0.00 0.08 0.16 -0.55 8.42 8.10 2rlzA7 LYS 5 HA -0.00 0.08 0.50 -0.75 4.32 4.14 2rlzA7 LYS 5 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.95 2rlzA7 LYS 5 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 2rlzA7 LYS 5 HG2 -0.00 0.09 0.18 -0.04 1.46 1.69 2rlzA7 LYS 5 HG3 -0.00 -0.00 0.12 -0.04 1.46 1.54 2rlzA7 LYS 5 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.67 2rlzA7 LYS 5 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 2rlzA7 LYS 5 HE2 -0.00 0.04 0.06 -0.04 2.99 3.04 2rlzA7 LYS 5 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 2rlzA7 VAL 6 H -0.00 0.19 0.22 -0.55 8.24 8.10 2rlzA7 VAL 6 HA -0.00 0.15 0.64 -0.75 4.13 4.17 2rlzA7 VAL 6 HB -0.00 -0.02 0.13 -0.04 2.12 2.19 2rlzA7 VAL 6 HG13 -0.00 0.04 -0.19 -0.04 0.97 0.77 2rlzA7 VAL 6 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.79 2rlzA7 GLU 7 H -0.00 0.20 0.17 -0.55 8.60 8.42 2rlzA7 GLU 7 HA -0.00 0.16 0.96 -0.75 4.29 4.65 2rlzA7 GLU 7 HB2 -0.00 -0.01 -0.06 -0.04 2.09 1.98 2rlzA7 GLU 7 HB3 -0.00 0.01 0.01 -0.04 1.99 1.96 2rlzA7 GLU 7 HG2 -0.00 0.19 0.04 -0.04 2.34 2.53 2rlzA7 GLU 7 HG3 -0.00 -0.02 0.10 -0.04 2.34 2.38 2rlzA7 VAL 8 H -0.00 0.14 0.17 -0.55 8.24 8.00 2rlzA7 VAL 8 HA -0.00 0.06 0.68 -0.75 4.13 4.12 2rlzA7 VAL 8 HB -0.00 0.02 0.12 -0.04 2.12 2.22 2rlzA7 VAL 8 HG13 -0.00 -0.03 -0.07 -0.04 0.97 0.83 2rlzA7 VAL 8 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 2rlzA7 ARG 9 H -0.00 -0.15 0.27 -0.55 8.46 8.03 2rlzA7 ARG 9 HA -0.00 0.18 0.72 -0.75 4.34 4.48 2rlzA7 ARG 9 HB2 -0.00 0.04 -0.23 -0.04 1.90 1.67 2rlzA7 ARG 9 HB3 -0.00 -0.03 -0.03 -0.04 1.80 1.70 2rlzA7 ARG 9 HG2 -0.00 -0.01 -0.00 -0.04 1.67 1.61 2rlzA7 ARG 9 HG3 -0.00 0.03 0.14 -0.04 1.67 1.79 2rlzA7 ARG 9 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.16 2rlzA7 ARG 9 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2rlzA7 LEU 10 H -0.00 -0.28 0.21 -0.55 8.37 7.75 2rlzA7 LEU 10 HA -0.00 0.04 0.36 -0.75 4.35 3.99 2rlzA7 LEU 10 HB2 -0.00 0.03 0.04 -0.04 1.64 1.67 2rlzA7 LEU 10 HB3 -0.00 0.01 0.20 -0.04 1.64 1.80 2rlzA7 LEU 10 HG -0.00 -0.16 0.20 -0.04 1.64 1.63 2rlzA7 LEU 10 HD13 -0.00 0.01 0.06 -0.04 0.93 0.96 2rlzA7 LEU 10 HD23 -0.00 0.02 0.07 -0.04 0.89 0.94 2rlzA7 LYS 11 H -0.01 0.04 0.18 -0.55 8.42 8.09 2rlzA7 LYS 11 HA -0.01 0.17 0.70 -0.75 4.32 4.44 2rlzA7 LYS 11 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.86 2rlzA7 LYS 11 HB3 -0.01 0.05 0.11 -0.04 1.79 1.90 2rlzA7 LYS 11 HG2 -0.01 0.07 0.00 -0.04 1.46 1.48 2rlzA7 LYS 11 HG3 -0.01 -0.10 0.09 -0.04 1.46 1.40 2rlzA7 LYS 11 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 2rlzA7 LYS 11 HD3 -0.01 0.04 0.01 -0.04 1.68 1.69 2rlzA7 LYS 11 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 2rlzA7 LYS 11 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2rlzA7 THR 12 H -0.01 0.22 0.23 -0.55 8.28 8.17 2rlzA7 THR 12 HA -0.01 0.16 0.79 -0.75 4.39 4.58 2rlzA7 THR 12 HB -0.01 -0.04 0.07 -0.04 4.32 4.30 2rlzA7 THR 12 HG23 -0.01 0.04 -0.33 -0.04 1.22 0.88 2rlzA7 GLY 13 H -0.01 0.23 0.15 -0.55 8.43 8.25 2rlzA7 GLY 13 HA2 -0.02 0.02 0.34 -0.51 4.01 3.84 2rlzA7 GLY 13 HA3 -0.02 0.17 0.43 -0.51 4.01 4.07 2rlzA7 LEU 14 H -0.03 0.11 0.05 -0.55 8.37 7.95 2rlzA7 LEU 14 HA -0.00 -0.06 0.33 -0.75 4.35 3.87 2rlzA7 LEU 14 HB2 -0.04 0.07 -0.04 -0.04 1.64 1.58 2rlzA7 LEU 14 HB3 0.01 -0.07 -0.04 -0.04 1.64 1.50 2rlzA7 LEU 14 HG -0.06 0.02 0.03 -0.04 1.64 1.59 2rlzA7 LEU 14 HD13 -0.11 0.01 -0.09 -0.04 0.93 0.69 2rlzA7 LEU 14 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2rlzA7 GLN 15 H 0.01 0.01 0.16 -0.55 8.47 8.11 2rlzA7 GLN 15 HA 0.00 0.23 0.47 -0.75 4.36 4.31 2rlzA7 GLN 15 HB2 0.02 -0.01 0.18 -0.04 2.15 2.30 2rlzA7 GLN 15 HB3 0.01 -0.26 0.26 -0.04 2.02 2.00 2rlzA7 GLN 15 HG2 0.00 0.04 0.11 -0.04 2.40 2.51 2rlzA7 GLN 15 HG3 0.00 0.10 0.09 -0.04 2.39 2.54 2rlzA7 GLN 15 HE21 0.01 0.01 0.04 -0.04 6.97 6.99 2rlzA7 GLN 15 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 2rlzA7 ALA 16 H 0.01 0.16 0.18 -0.55 8.40 8.21 2rlzA7 ALA 16 HA 0.01 0.19 0.57 -0.75 4.34 4.35 2rlzA7 ALA 16 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 2rlzA7 ARG 17 H 0.02 0.04 -0.03 -0.55 8.46 7.94 2rlzA7 ARG 17 HA 0.03 0.13 0.52 -0.75 4.34 4.27 2rlzA7 ARG 17 HB2 0.03 -0.03 0.15 -0.04 1.90 2.01 2rlzA7 ARG 17 HB3 0.05 0.06 -0.03 -0.04 1.80 1.84 2rlzA7 ARG 17 HG2 0.02 0.06 0.02 -0.04 1.67 1.73 2rlzA7 ARG 17 HG3 0.02 0.02 0.04 -0.04 1.67 1.71 2rlzA7 ARG 17 HD2 0.02 0.02 -0.12 -0.04 3.22 3.10 2rlzA7 ARG 17 HD3 0.02 -0.10 0.03 -0.04 3.22 3.13 2rlzA7 PRO 18 HA 0.19 0.11 0.38 -0.51 4.44 4.60 2rlzA7 PRO 18 HB2 0.16 0.09 -0.08 -0.04 2.28 2.41 2rlzA7 PRO 18 HB3 0.13 0.10 0.05 -0.04 2.02 2.26 2rlzA7 PRO 18 HG2 0.05 0.13 -0.06 -0.04 2.03 2.11 2rlzA7 PRO 18 HG3 0.05 0.08 0.06 -0.04 2.03 2.17 2rlzA7 PRO 18 HD2 0.04 -0.13 -0.30 -0.04 3.68 3.25 2rlzA7 PRO 18 HD3 0.05 0.19 0.10 -0.04 3.65 3.94 2rlzA7 ALA 19 H 0.06 0.20 -0.67 -0.55 8.40 7.44 2rlzA7 ALA 19 HA 0.05 0.07 0.35 -0.75 4.34 4.06 2rlzA7 ALA 19 HB3 -0.00 0.05 -0.02 -0.04 1.41 1.40 2rlzA7 ALA 20 H 0.05 0.31 -0.42 -0.55 8.40 7.79 2rlzA7 ALA 20 HA 0.03 0.03 0.49 -0.75 4.34 4.13 2rlzA7 ALA 20 HB3 0.02 0.06 0.11 -0.04 1.41 1.56 2rlzA7 LEU 21 H 0.05 0.39 -0.07 -0.55 8.37 8.18 2rlzA7 LEU 21 HA -0.05 0.04 0.40 -0.75 4.35 3.98 2rlzA7 LEU 21 HB2 0.02 0.06 0.10 -0.04 1.64 1.77 2rlzA7 LEU 21 HB3 -0.25 0.01 -0.06 -0.04 1.64 1.30 2rlzA7 LEU 21 HG -0.01 0.02 -0.01 -0.04 1.64 1.61 2rlzA7 LEU 21 HD13 -0.07 -0.00 -0.01 -0.04 0.93 0.81 2rlzA7 LEU 21 HD23 0.01 0.06 0.00 -0.04 0.89 0.93 2rlzA7 PHE 22 H 0.17 0.39 -0.46 -0.55 8.34 7.89 2rlzA7 PHE 22 HA -0.08 0.03 0.28 -0.75 4.62 4.10 2rlzA7 PHE 22 HB2 0.04 0.26 0.12 -0.04 3.15 3.53 2rlzA7 PHE 22 HB3 -0.01 0.04 -0.03 -0.04 3.06 3.01 2rlzA7 PHE 22 HD2 0.05 0.00 -0.22 -0.04 7.28 7.07 2rlzA7 PHE 22 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 2rlzA7 PHE 22 HZ -0.00 0.03 -0.07 -0.04 7.32 7.23 2rlzA7 VAL 23 H 0.14 0.34 -0.42 -0.55 8.24 7.75 2rlzA7 VAL 23 HA 0.08 0.03 0.44 -0.75 4.13 3.93 2rlzA7 VAL 23 HB 0.04 0.14 0.06 -0.04 2.12 2.32 2rlzA7 VAL 23 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.88 2rlzA7 VAL 23 HG23 0.07 -0.08 -0.36 -0.04 0.95 0.53 2rlzA7 GLN 24 H -0.02 0.33 -0.19 -0.55 8.47 8.04 2rlzA7 GLN 24 HA -0.03 0.02 0.37 -0.75 4.36 3.97 2rlzA7 GLN 24 HB2 -0.09 0.15 0.19 -0.04 2.15 2.35 2rlzA7 GLN 24 HB3 -0.06 -0.02 0.02 -0.04 2.02 1.92 2rlzA7 GLN 24 HG2 -0.02 0.17 0.08 -0.04 2.40 2.59 2rlzA7 GLN 24 HG3 -0.03 -0.06 -0.05 -0.04 2.39 2.21 2rlzA7 GLN 24 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.91 2rlzA7 GLN 24 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 2rlzA7 GLU 25 H -0.15 0.49 -0.37 -0.55 8.60 8.02 2rlzA7 GLU 25 HA -0.10 0.06 0.45 -0.75 4.29 3.95 2rlzA7 GLU 25 HB2 -0.29 0.12 0.05 -0.04 2.09 1.93 2rlzA7 GLU 25 HB3 -0.18 -0.10 -0.01 -0.04 1.99 1.65 2rlzA7 GLU 25 HG2 -0.36 0.30 -0.01 -0.04 2.34 2.23 2rlzA7 GLU 25 HG3 -0.45 -0.03 -0.08 -0.04 2.34 1.74 2rlzA7 ALA 26 H -0.11 0.33 -0.10 -0.55 8.40 7.97 2rlzA7 ALA 26 HA -0.02 -0.00 0.51 -0.75 4.34 4.07 2rlzA7 ALA 26 HB3 -0.09 0.01 0.12 -0.04 1.41 1.41 2rlzA7 ASN 27 H -0.01 0.53 -0.35 -0.55 8.53 8.15 2rlzA7 ASN 27 HA 0.02 0.00 0.39 -0.75 4.76 4.42 2rlzA7 ASN 27 HB2 -0.00 -0.01 -0.00 -0.04 2.88 2.83 2rlzA7 ASN 27 HB3 -0.01 0.23 0.11 -0.04 2.79 3.08 2rlzA7 ASN 27 HD21 0.01 -0.01 0.05 -0.04 7.03 7.04 2rlzA7 ASN 27 HD22 0.01 -0.04 0.04 -0.04 7.74 7.71 2rlzA7 ARG 28 H 0.03 0.25 -0.65 -0.55 8.46 7.55 2rlzA7 ARG 28 HA 0.02 0.13 0.65 -0.75 4.34 4.38 2rlzA7 ARG 28 HB2 0.03 0.13 0.09 -0.04 1.90 2.11 2rlzA7 ARG 28 HB3 0.01 -0.10 0.16 -0.04 1.80 1.84 2rlzA7 ARG 28 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.63 2rlzA7 ARG 28 HG3 -0.00 0.07 -0.04 -0.04 1.67 1.66 2rlzA7 ARG 28 HD2 -0.02 0.03 0.04 -0.04 3.22 3.24 2rlzA7 ARG 28 HD3 -0.00 -0.07 0.04 -0.04 3.22 3.15 2rlzA7 PHE 29 H 0.17 0.63 -0.46 -0.55 8.34 8.13 2rlzA7 PHE 29 HA -0.01 -0.02 0.63 -0.75 4.62 4.46 2rlzA7 PHE 29 HB2 -0.02 0.03 0.20 -0.04 3.15 3.31 2rlzA7 PHE 29 HB3 -0.01 0.02 -0.01 -0.04 3.06 3.02 2rlzA7 PHE 29 HD2 0.00 -0.01 -0.15 -0.04 7.28 7.07 2rlzA7 PHE 29 HE2 0.02 0.11 -0.16 -0.04 7.38 7.31 2rlzA7 PHE 29 HZ 0.02 -0.06 -0.17 -0.04 7.32 7.08 2rlzA7 THR 30 H -0.90 -0.15 0.25 -0.55 8.28 6.93 2rlzA7 THR 30 HA -0.03 0.26 0.77 -0.75 4.39 4.63 2rlzA7 THR 30 HB -0.10 -0.00 0.10 -0.04 4.32 4.28 2rlzA7 THR 30 HG23 -0.05 0.09 -0.15 -0.04 1.22 1.06 2rlzA7 SER 31 H -1.03 -0.14 0.16 -0.55 8.46 6.90 2rlzA7 SER 31 HA -0.04 0.21 0.76 -0.75 4.49 4.66 2rlzA7 SER 31 HB2 -0.71 -0.13 -0.01 -0.04 3.95 3.06 2rlzA7 SER 31 HB3 0.15 0.17 0.14 -0.04 3.93 4.35 2rlzA7 ASP 32 H 0.24 -0.04 -0.67 -0.55 8.40 7.39 2rlzA7 ASP 32 HA 0.26 -0.00 0.29 -0.75 4.63 4.42 2rlzA7 ASP 32 HB2 0.26 0.16 0.20 -0.04 2.71 3.29 2rlzA7 ASP 32 HB3 0.38 0.01 -0.00 -0.04 2.70 3.05 2rlzA7 VAL 33 H 0.05 0.16 0.11 -0.55 8.24 8.01 2rlzA7 VAL 33 HA -0.04 0.41 1.06 -0.75 4.13 4.80 2rlzA7 VAL 33 HB -0.17 0.13 0.16 -0.04 2.12 2.21 2rlzA7 VAL 33 HG13 -0.18 -0.03 -0.05 -0.04 0.97 0.68 2rlzA7 VAL 33 HG23 -0.60 -0.00 -0.16 -0.04 0.95 0.15 2rlzA7 PHE 34 H 0.12 0.35 0.25 -0.55 8.34 8.51 2rlzA7 PHE 34 HA 0.01 0.11 0.85 -0.75 4.62 4.83 2rlzA7 PHE 34 HB2 0.01 -0.05 0.01 -0.04 3.15 3.08 2rlzA7 PHE 34 HB3 0.01 0.05 -0.05 -0.04 3.06 3.02 2rlzA7 PHE 34 HD2 0.02 -0.04 -0.21 -0.04 7.28 7.01 2rlzA7 PHE 34 HE2 0.03 -0.05 0.05 -0.04 7.38 7.36 2rlzA7 PHE 34 HZ 0.02 -0.08 0.02 -0.04 7.32 7.24 2rlzA7 LEU 35 H 0.03 0.12 0.11 -0.55 8.37 8.08 2rlzA7 LEU 35 HA 0.06 0.25 0.81 -0.75 4.35 4.71 2rlzA7 LEU 35 HB2 0.00 -0.14 0.03 -0.04 1.64 1.49 2rlzA7 LEU 35 HB3 0.03 0.09 0.05 -0.04 1.64 1.76 2rlzA7 LEU 35 HG 0.05 0.00 -0.00 -0.04 1.64 1.64 2rlzA7 LEU 35 HD13 0.03 -0.06 -0.15 -0.04 0.93 0.71 2rlzA7 LEU 35 HD23 0.12 0.01 -0.10 -0.04 0.89 0.87 2rlzA7 GLU 36 H 0.04 0.35 0.19 -0.55 8.60 8.63 2rlzA7 GLU 36 HA 0.04 0.30 0.81 -0.75 4.29 4.68 2rlzA7 GLU 36 HB2 0.05 0.06 -0.29 -0.04 2.09 1.87 2rlzA7 GLU 36 HB3 0.03 -0.08 -0.07 -0.04 1.99 1.83 2rlzA7 GLU 36 HG2 0.02 -0.14 -0.14 -0.04 2.34 2.03 2rlzA7 GLU 36 HG3 0.03 0.26 0.00 -0.04 2.34 2.59 2rlzA7 LYS 37 H 0.02 0.75 0.16 -0.55 8.42 8.80 2rlzA7 LYS 37 HA 0.01 -0.01 0.48 -0.75 4.32 4.04 2rlzA7 LYS 37 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 2rlzA7 LYS 37 HB3 0.01 0.06 0.20 -0.04 1.79 2.01 2rlzA7 LYS 37 HG2 0.00 -0.06 -0.40 -0.04 1.46 0.97 2rlzA7 LYS 37 HG3 0.00 -0.00 -0.07 -0.04 1.46 1.34 2rlzA7 LYS 37 HD2 -0.01 0.17 0.04 -0.04 1.69 1.85 2rlzA7 LYS 37 HD3 -0.02 0.00 -0.08 -0.04 1.68 1.54 2rlzA7 LYS 37 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2rlzA7 LYS 37 HE3 -0.00 -0.03 -0.19 -0.04 2.99 2.72 2rlzA7 ASP 38 H 0.00 0.18 0.16 -0.55 8.40 8.19 2rlzA7 ASP 38 HA 0.00 0.06 0.37 -0.75 4.63 4.31 2rlzA7 ASP 38 HB2 0.00 0.00 0.06 -0.04 2.71 2.73 2rlzA7 ASP 38 HB3 -0.00 0.08 0.04 -0.04 2.70 2.78 2rlzA7 GLY 39 H 0.01 0.00 -0.40 -0.55 8.43 7.49 2rlzA7 GLY 39 HA2 0.01 -0.03 0.28 -0.51 4.01 3.76 2rlzA7 GLY 39 HA3 0.00 0.08 0.41 -0.51 4.01 3.99 2rlzA7 LYS 40 H 0.00 0.34 -0.98 -0.55 8.42 7.23 2rlzA7 LYS 40 HA 0.01 0.02 0.48 -0.75 4.32 4.07 2rlzA7 LYS 40 HB2 -0.00 0.09 0.07 -0.04 1.87 1.99 2rlzA7 LYS 40 HB3 -0.00 -0.06 -0.00 -0.04 1.79 1.68 2rlzA7 LYS 40 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 2rlzA7 LYS 40 HG3 -0.00 0.18 0.10 -0.04 1.46 1.70 2rlzA7 LYS 40 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2rlzA7 LYS 40 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2rlzA7 LYS 40 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2rlzA7 LYS 40 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 2rlzA7 LYS 41 H 0.01 0.21 0.21 -0.55 8.42 8.30 2rlzA7 LYS 41 HA 0.03 0.15 0.77 -0.75 4.32 4.51 2rlzA7 LYS 41 HB2 0.04 0.04 -0.21 -0.04 1.87 1.71 2rlzA7 LYS 41 HB3 0.05 -0.04 -0.01 -0.04 1.79 1.75 2rlzA7 LYS 41 HG2 0.14 0.10 0.09 -0.04 1.46 1.75 2rlzA7 LYS 41 HG3 0.09 0.13 0.19 -0.04 1.46 1.83 2rlzA7 LYS 41 HD2 0.09 -0.05 -0.05 -0.04 1.69 1.64 2rlzA7 LYS 41 HD3 0.19 0.00 -0.03 -0.04 1.68 1.80 2rlzA7 LYS 41 HE2 0.05 -0.02 -0.08 -0.04 2.99 2.90 2rlzA7 LYS 41 HE3 0.03 0.01 -0.07 -0.04 2.99 2.92 2rlzA7 VAL 42 H 0.03 0.30 0.12 -0.55 8.24 8.14 2rlzA7 VAL 42 HA -0.01 0.20 0.83 -0.75 4.13 4.40 2rlzA7 VAL 42 HB -0.07 -0.18 -0.01 -0.04 2.12 1.82 2rlzA7 VAL 42 HG13 -0.06 0.05 -0.20 -0.04 0.97 0.72 2rlzA7 VAL 42 HG23 -0.05 0.03 -0.10 -0.04 0.95 0.78 2rlzA7 ASN 43 H -0.03 0.09 0.13 -0.55 8.53 8.17 2rlzA7 ASN 43 HA 0.01 0.13 0.36 -0.75 4.76 4.51 2rlzA7 ASN 43 HB2 -0.03 0.04 0.18 -0.04 2.88 3.03 2rlzA7 ASN 43 HB3 -0.08 -0.37 0.22 -0.04 2.79 2.52 2rlzA7 ASN 43 HD21 0.03 0.04 0.06 -0.04 7.03 7.11 2rlzA7 ASN 43 HD22 0.02 0.04 -0.01 -0.04 7.74 7.75 2rlzA7 ALA 44 H -0.17 -0.20 -0.00 -0.55 8.40 7.48 2rlzA7 ALA 44 HA -0.58 0.00 0.41 -0.75 4.34 3.42 2rlzA7 ALA 44 HB3 -1.39 -0.06 0.07 -0.04 1.41 -0.01 2rlzA7 LYS 45 H -0.14 -0.08 0.09 -0.55 8.42 7.73 2rlzA7 LYS 45 HA -0.01 0.09 0.32 -0.75 4.32 3.97 2rlzA7 LYS 45 HB2 -0.01 -0.01 0.14 -0.04 1.87 1.95 2rlzA7 LYS 45 HB3 -0.07 0.24 0.11 -0.04 1.79 2.02 2rlzA7 LYS 45 HG2 -0.13 -0.08 -0.40 -0.04 1.46 0.81 2rlzA7 LYS 45 HG3 -0.04 -0.02 -0.08 -0.04 1.46 1.28 2rlzA7 LYS 45 HD2 0.01 0.06 -0.07 -0.04 1.69 1.65 2rlzA7 LYS 45 HD3 0.01 0.01 -0.09 -0.04 1.68 1.57 2rlzA7 LYS 45 HE2 0.05 0.07 -0.04 -0.04 2.99 3.03 2rlzA7 LYS 45 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 2rlzA7 SER 46 H -0.05 0.07 0.18 -0.55 8.46 8.11 2rlzA7 SER 46 HA -0.01 0.29 0.95 -0.75 4.49 4.97 2rlzA7 SER 46 HB2 -0.03 0.10 -0.05 -0.04 3.95 3.93 2rlzA7 SER 46 HB3 -0.03 -0.11 0.08 -0.04 3.93 3.83 2rlzA7 ILE 47 H -0.01 0.24 0.17 -0.55 8.25 8.11 2rlzA7 ILE 47 HA -0.03 0.19 0.47 -0.75 4.18 4.05 2rlzA7 ILE 47 HB -0.01 -0.03 0.12 -0.04 1.89 1.93 2rlzA7 ILE 47 HG12 0.02 0.20 0.04 -0.04 1.49 1.71 2rlzA7 ILE 47 HG13 0.01 -0.08 0.15 -0.04 1.21 1.25 2rlzA7 ILE 47 HG23 -0.00 0.03 -0.16 -0.04 0.93 0.75 2rlzA7 ILE 47 HD13 0.01 0.02 0.03 -0.04 0.88 0.89 2rlzA7 MET 48 H -0.02 0.12 0.01 -0.55 8.47 8.04 2rlzA7 MET 48 HA -0.02 0.14 0.31 -0.75 4.52 4.19 2rlzA7 MET 48 HB2 -0.01 0.05 0.09 -0.04 2.15 2.24 2rlzA7 MET 48 HB3 -0.01 -0.07 0.04 -0.04 2.03 1.95 2rlzA7 MET 48 HG2 -0.01 0.04 -0.03 -0.04 2.63 2.59 2rlzA7 MET 48 HG3 -0.01 0.01 -0.27 -0.04 2.56 2.24 2rlzA7 MET 48 HE3 -0.01 0.02 -0.02 -0.04 2.10 2.05 2rlzA7 GLY 49 H -0.04 -0.03 -0.82 -0.55 8.43 6.99 2rlzA7 GLY 49 HA2 -0.03 0.12 0.45 -0.51 4.01 4.04 2rlzA7 GLY 49 HA3 -0.05 -0.10 0.31 -0.51 4.01 3.66 2rlzA7 LEU 50 H -0.09 0.30 0.04 -0.55 8.37 8.08 2rlzA7 LEU 50 HA -0.12 0.04 0.39 -0.75 4.35 3.92 2rlzA7 LEU 50 HB2 -0.13 0.06 0.04 -0.04 1.64 1.57 2rlzA7 LEU 50 HB3 -0.22 0.01 0.01 -0.04 1.64 1.39 2rlzA7 LEU 50 HG -0.15 0.16 0.18 -0.04 1.64 1.79 2rlzA7 LEU 50 HD13 -0.58 -0.01 -0.06 -0.04 0.93 0.25 2rlzA7 LEU 50 HD23 -0.22 -0.04 -0.10 -0.04 0.89 0.49 2rlzA7 MET 51 H -0.05 0.51 -0.22 -0.55 8.47 8.16 2rlzA7 MET 51 HA -0.04 0.10 0.34 -0.75 4.52 4.17 2rlzA7 MET 51 HB2 -0.03 -0.07 -0.06 -0.04 2.15 1.95 2rlzA7 MET 51 HB3 -0.02 -0.00 -0.03 -0.04 2.03 1.93 2rlzA7 MET 51 HG2 -0.02 0.05 -0.04 -0.04 2.63 2.58 2rlzA7 MET 51 HG3 -0.02 0.03 0.02 -0.04 2.56 2.55 2rlzA7 MET 51 HE3 -0.01 0.00 -0.05 -0.04 2.10 2.00 2rlzA7 SER 52 H -0.04 0.13 -0.64 -0.55 8.46 7.36 2rlzA7 SER 52 HA -0.02 -0.01 0.51 -0.75 4.49 4.22 2rlzA7 SER 52 HB2 -0.03 0.09 0.22 -0.04 3.95 4.19 2rlzA7 SER 52 HB3 -0.02 -0.09 0.06 -0.04 3.93 3.84 2rlzA7 LEU 53 H -0.04 0.18 -0.06 -0.55 8.37 7.91 2rlzA7 LEU 53 HA -0.02 0.10 0.65 -0.75 4.35 4.33 2rlzA7 LEU 53 HB2 -0.04 0.06 0.06 -0.04 1.64 1.67 2rlzA7 LEU 53 HB3 -0.03 -0.09 0.16 -0.04 1.64 1.64 2rlzA7 LEU 53 HG -0.03 0.10 0.07 -0.04 1.64 1.74 2rlzA7 LEU 53 HD13 -0.02 0.00 -0.09 -0.04 0.93 0.78 2rlzA7 LEU 53 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.63 2rlzA7 ALA 54 H -0.03 0.08 0.12 -0.55 8.40 8.03 2rlzA7 ALA 54 HA -0.04 0.19 0.70 -0.75 4.34 4.44 2rlzA7 ALA 54 HB3 -0.02 0.07 0.07 -0.04 1.41 1.49 2rlzA7 VAL 55 H -0.02 0.44 0.30 -0.55 8.24 8.41 2rlzA7 VAL 55 HA -0.02 0.06 0.51 -0.75 4.13 3.93 2rlzA7 VAL 55 HB -0.03 0.15 -0.20 -0.04 2.12 1.99 2rlzA7 VAL 55 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.72 2rlzA7 VAL 55 HG23 -0.01 0.06 0.03 -0.04 0.95 0.98 2rlzA7 SER 56 H -0.01 0.14 0.15 -0.55 8.46 8.19 2rlzA7 SER 56 HA -0.01 0.23 0.88 -0.75 4.49 4.83 2rlzA7 SER 56 HB2 -0.01 0.07 0.00 -0.04 3.95 3.97 2rlzA7 SER 56 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.88 2rlzA7 THR 57 H -0.01 0.16 0.14 -0.55 8.28 8.03 2rlzA7 THR 57 HA -0.01 0.09 0.58 -0.75 4.39 4.30 2rlzA7 THR 57 HB -0.01 0.01 0.14 -0.04 4.32 4.43 2rlzA7 THR 57 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 2rlzA7 GLY 58 H -0.01 0.21 0.21 -0.55 8.43 8.30 2rlzA7 GLY 58 HA2 -0.00 0.04 0.36 -0.51 4.01 3.90 2rlzA7 GLY 58 HA3 -0.00 0.12 0.63 -0.51 4.01 4.24 2rlzA7 THR 59 H -0.00 0.13 -0.56 -0.55 8.28 7.29 2rlzA7 THR 59 HA -0.00 0.04 0.35 -0.75 4.39 4.02 2rlzA7 THR 59 HB -0.01 0.11 0.07 -0.04 4.32 4.45 2rlzA7 THR 59 HG23 -0.00 -0.00 0.06 -0.04 1.22 1.23 2rlzA7 GLU 60 H 0.00 0.11 0.20 -0.55 8.60 8.37 2rlzA7 GLU 60 HA 0.01 0.23 0.86 -0.75 4.29 4.64 2rlzA7 GLU 60 HB2 0.01 -0.02 0.01 -0.04 2.09 2.05 2rlzA7 GLU 60 HB3 0.01 0.11 -0.04 -0.04 1.99 2.03 2rlzA7 GLU 60 HG2 0.00 -0.05 0.10 -0.04 2.34 2.36 2rlzA7 GLU 60 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 2rlzA7 VAL 61 H 0.02 0.24 0.09 -0.55 8.24 8.04 2rlzA7 VAL 61 HA 0.01 0.13 0.87 -0.75 4.13 4.40 2rlzA7 VAL 61 HB 0.01 0.01 -0.21 -0.04 2.12 1.89 2rlzA7 VAL 61 HG13 0.07 -0.00 -0.00 -0.04 0.97 0.99 2rlzA7 VAL 61 HG23 0.01 0.04 -0.09 -0.04 0.95 0.86 2rlzA7 THR 62 H 0.02 0.51 0.30 -0.55 8.28 8.55 2rlzA7 THR 62 HA 0.02 0.04 0.54 -0.75 4.39 4.24 2rlzA7 THR 62 HB 0.03 -0.19 0.20 -0.04 4.32 4.31 2rlzA7 THR 62 HG23 0.02 0.02 0.04 -0.04 1.22 1.26 2rlzA7 LEU 63 H 0.03 0.18 0.26 -0.55 8.37 8.29 2rlzA7 LEU 63 HA 0.03 0.15 0.88 -0.75 4.35 4.66 2rlzA7 LEU 63 HB2 0.02 0.09 -0.10 -0.04 1.64 1.61 2rlzA7 LEU 63 HB3 0.01 -0.01 0.05 -0.04 1.64 1.65 2rlzA7 LEU 63 HG -0.03 -0.02 -0.31 -0.04 1.64 1.23 2rlzA7 LEU 63 HD13 -0.04 -0.04 -0.03 -0.04 0.93 0.78 2rlzA7 LEU 63 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.68 2rlzA7 ILE 64 H 0.03 0.16 0.12 -0.55 8.25 8.00 2rlzA7 ILE 64 HA 0.05 0.12 0.95 -0.75 4.18 4.54 2rlzA7 ILE 64 HB 0.16 -0.05 0.27 -0.04 1.89 2.22 2rlzA7 ILE 64 HG12 0.05 -0.00 -0.11 -0.04 1.49 1.38 2rlzA7 ILE 64 HG13 0.07 -0.03 -0.43 -0.04 1.21 0.78 2rlzA7 ILE 64 HG23 0.08 -0.00 -0.11 -0.04 0.93 0.86 2rlzA7 ILE 64 HD13 0.08 -0.04 -0.13 -0.04 0.88 0.75 2rlzA7 ALA 65 H 0.06 0.24 0.06 -0.55 8.40 8.21 2rlzA7 ALA 65 HA 0.20 0.37 0.78 -0.75 4.34 4.94 2rlzA7 ALA 65 HB3 0.03 -0.02 -0.04 -0.04 1.41 1.33 2rlzA7 GLN 66 H 0.20 0.50 0.20 -0.55 8.47 8.83 2rlzA7 GLN 66 HA 0.08 0.11 0.84 -0.75 4.36 4.64 2rlzA7 GLN 66 HB2 0.06 0.04 -0.08 -0.04 2.15 2.13 2rlzA7 GLN 66 HB3 0.07 0.05 0.05 -0.04 2.02 2.15 2rlzA7 GLN 66 HG2 0.04 0.01 -0.23 -0.04 2.40 2.18 2rlzA7 GLN 66 HG3 0.04 -0.08 0.11 -0.04 2.39 2.42 2rlzA7 GLN 66 HE21 0.02 0.01 0.00 -0.04 6.97 6.95 2rlzA7 GLN 66 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 2rlzA7 GLY 67 H 0.04 0.24 0.07 -0.55 8.43 8.24 2rlzA7 GLY 67 HA2 0.01 0.10 0.36 -0.51 4.01 3.96 2rlzA7 GLY 67 HA3 -0.01 0.09 0.85 -0.51 4.01 4.43 2rlzA7 GLU 68 H -0.07 0.00 0.11 -0.55 8.60 8.09 2rlzA7 GLU 68 HA -0.02 0.25 0.81 -0.75 4.29 4.58 2rlzA7 GLU 68 HB2 -0.06 -0.04 0.07 -0.04 2.09 2.02 2rlzA7 GLU 68 HB3 -0.03 0.05 0.04 -0.04 1.99 2.00 2rlzA7 GLU 68 HG2 -0.01 0.12 0.03 -0.04 2.34 2.43 2rlzA7 GLU 68 HG3 -0.02 -0.10 -0.58 -0.04 2.34 1.60 2rlzA7 ASP 69 H -0.16 0.10 0.15 -0.55 8.40 7.94 2rlzA7 ASP 69 HA -0.10 0.20 0.52 -0.75 4.63 4.50 2rlzA7 ASP 69 HB2 -0.39 0.02 0.31 -0.04 2.71 2.60 2rlzA7 ASP 69 HB3 -0.20 0.15 0.17 -0.04 2.70 2.78 2rlzA7 GLU 70 H -0.01 0.27 -1.40 -0.55 8.60 6.92 2rlzA7 GLU 70 HA 0.41 0.06 0.30 -0.75 4.29 4.31 2rlzA7 GLU 70 HB2 0.13 0.07 0.06 -0.04 2.09 2.31 2rlzA7 GLU 70 HB3 0.13 -0.06 -0.22 -0.04 1.99 1.80 2rlzA7 GLU 70 HG2 0.05 0.05 -0.10 -0.04 2.34 2.29 2rlzA7 GLU 70 HG3 0.03 0.16 -0.16 -0.04 2.34 2.34 2rlzA7 GLN 71 H 0.06 0.14 -1.26 -0.55 8.47 6.86 2rlzA7 GLN 71 HA 0.05 0.16 0.51 -0.75 4.36 4.32 2rlzA7 GLN 71 HB2 0.02 0.09 0.05 -0.04 2.15 2.27 2rlzA7 GLN 71 HB3 0.03 -0.00 0.11 -0.04 2.02 2.12 2rlzA7 GLN 71 HG2 0.03 -0.01 -0.23 -0.04 2.40 2.15 2rlzA7 GLN 71 HG3 0.02 -0.03 -0.02 -0.04 2.39 2.32 2rlzA7 GLN 71 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2rlzA7 GLN 71 HE22 0.00 0.04 -0.01 -0.04 7.69 7.68 2rlzA7 GLU 72 H 0.14 0.29 0.06 -0.55 8.60 8.55 2rlzA7 GLU 72 HA 0.04 -0.04 0.42 -0.75 4.29 3.95 2rlzA7 GLU 72 HB2 0.27 0.04 -0.00 -0.04 2.09 2.35 2rlzA7 GLU 72 HB3 0.05 0.06 0.05 -0.04 1.99 2.10 2rlzA7 GLU 72 HG2 0.11 -0.02 0.13 -0.04 2.34 2.53 2rlzA7 GLU 72 HG3 0.09 0.17 0.01 -0.04 2.34 2.57 2rlzA7 ALA 73 H 0.23 0.08 -0.57 -0.55 8.40 7.59 2rlzA7 ALA 73 HA -0.13 0.06 0.32 -0.75 4.34 3.83 2rlzA7 ALA 73 HB3 -0.03 0.05 -0.04 -0.04 1.41 1.34 2rlzA7 LEU 74 H 0.05 0.31 -0.16 -0.55 8.37 8.03 2rlzA7 LEU 74 HA 0.01 0.10 0.56 -0.75 4.35 4.27 2rlzA7 LEU 74 HB2 0.04 0.08 0.18 -0.04 1.64 1.89 2rlzA7 LEU 74 HB3 0.02 0.01 -0.03 -0.04 1.64 1.60 2rlzA7 LEU 74 HG 0.02 0.01 0.02 -0.04 1.64 1.65 2rlzA7 LEU 74 HD13 0.04 0.04 -0.11 -0.04 0.93 0.86 2rlzA7 LEU 74 HD23 0.03 0.01 0.02 -0.04 0.89 0.90 2rlzA7 GLU 75 H 0.03 0.71 0.08 -0.55 8.60 8.88 2rlzA7 GLU 75 HA 0.01 0.08 0.44 -0.75 4.29 4.07 2rlzA7 GLU 75 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 2rlzA7 GLU 75 HB3 0.02 -0.17 -0.01 -0.04 1.99 1.78 2rlzA7 GLU 75 HG2 0.01 0.01 -0.27 -0.04 2.34 2.05 2rlzA7 GLU 75 HG3 0.01 0.02 -0.01 -0.04 2.34 2.31 2rlzA7 LYS 76 H 0.01 0.07 0.06 -0.55 8.42 8.01 2rlzA7 LYS 76 HA -0.00 0.10 0.52 -0.75 4.32 4.19 2rlzA7 LYS 76 HB2 -0.02 -0.06 0.14 -0.04 1.87 1.89 2rlzA7 LYS 76 HB3 -0.06 0.02 0.17 -0.04 1.79 1.88 2rlzA7 LYS 76 HG2 -0.11 -0.00 -0.02 -0.04 1.46 1.28 2rlzA7 LYS 76 HG3 -0.08 -0.02 -0.09 -0.04 1.46 1.23 2rlzA7 LYS 76 HD2 -0.05 0.01 -0.03 -0.04 1.69 1.59 2rlzA7 LYS 76 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2rlzA7 LYS 76 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 2rlzA7 LYS 76 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 2rlzA7 LEU 77 H -0.07 0.78 0.15 -0.55 8.37 8.68 2rlzA7 LEU 77 HA -0.13 -0.02 0.35 -0.75 4.35 3.80 2rlzA7 LEU 77 HB2 -0.10 0.19 0.27 -0.04 1.64 1.95 2rlzA7 LEU 77 HB3 -0.11 0.01 -0.02 -0.04 1.64 1.48 2rlzA7 LEU 77 HG -0.25 -0.06 -0.03 -0.04 1.64 1.26 2rlzA7 LEU 77 HD13 -0.25 -0.02 -0.10 -0.04 0.93 0.52 2rlzA7 LEU 77 HD23 -0.50 0.01 -0.00 -0.04 0.89 0.35 2rlzA7 ALA 78 H -0.02 0.37 -0.34 -0.55 8.40 7.87 2rlzA7 ALA 78 HA 0.00 -0.00 0.36 -0.75 4.34 3.95 2rlzA7 ALA 78 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 2rlzA7 ALA 79 H 0.02 0.27 -0.47 -0.55 8.40 7.67 2rlzA7 ALA 79 HA 0.01 0.00 0.40 -0.75 4.34 4.00 2rlzA7 ALA 79 HB3 0.03 0.00 0.15 -0.04 1.41 1.56 2rlzA7 TYR 80 H 0.10 0.84 -0.09 -0.55 8.29 8.60 2rlzA7 TYR 80 HA -0.03 -0.01 0.45 -0.75 4.56 4.21 2rlzA7 TYR 80 HB2 -0.09 0.02 0.03 -0.04 3.06 2.97 2rlzA7 TYR 80 HB3 -0.14 0.02 0.10 -0.04 2.98 2.92 2rlzA7 TYR 80 HD2 -0.09 0.02 -0.07 -0.04 7.15 6.96 2rlzA7 TYR 80 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 2rlzA7 VAL 81 H 0.06 0.93 0.07 -0.55 8.24 8.75 2rlzA7 VAL 81 HA -0.00 -0.04 0.36 -0.75 4.13 3.69 2rlzA7 VAL 81 HB 0.02 0.11 0.10 -0.04 2.12 2.31 2rlzA7 VAL 81 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.87 2rlzA7 VAL 81 HG23 0.10 -0.02 0.01 -0.04 0.95 1.00 2rlzA7 GLN 82 H -0.02 0.41 -0.54 -0.55 8.47 7.77 2rlzA7 GLN 82 HA -0.02 -0.03 0.32 -0.75 4.36 3.87 2rlzA7 GLN 82 HB2 -0.01 0.21 0.14 -0.04 2.15 2.44 2rlzA7 GLN 82 HB3 -0.02 0.05 -0.03 -0.04 2.02 1.97 2rlzA7 GLN 82 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.32 2rlzA7 GLN 82 HG3 -0.01 -0.04 0.05 -0.04 2.39 2.35 2rlzA7 GLN 82 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.91 2rlzA7 GLN 82 HE22 -0.00 -0.05 -0.01 -0.04 7.69 7.59 2rlzA7 GLU 83 H -0.14 0.48 -0.75 -0.55 8.60 7.64 2rlzA7 GLU 83 HA -0.19 -0.07 0.38 -0.75 4.29 3.66 2rlzA7 GLU 83 HB2 -0.14 0.01 0.01 -0.04 2.09 1.93 2rlzA7 GLU 83 HB3 -0.07 0.05 -0.03 -0.04 1.99 1.90 2rlzA7 GLU 83 HG2 -0.07 -0.11 0.03 -0.04 2.34 2.14 2rlzA7 GLU 83 HG3 -0.07 0.12 -0.02 -0.04 2.34 2.33 2rlzA7 GLU 84 H -0.06 0.05 -0.03 -0.55 8.60 8.01 2rlzA7 GLU 84 HA -0.03 0.17 0.39 -0.75 4.29 4.07 2rlzA7 GLU 84 HB2 -0.02 -0.03 0.01 -0.04 2.09 2.01 2rlzA7 GLU 84 HB3 -0.01 -0.13 0.13 -0.04 1.99 1.94 2rlzA7 GLU 84 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 2rlzA7 GLU 84 HG3 -0.02 0.09 -0.04 -0.04 2.34 2.32 2rlzA7 VAL 85 H -0.01 0.10 0.05 -0.55 8.24 7.83 2rlzA7 VAL 85 HA -0.01 0.13 0.19 -0.75 4.13 3.68 2rlzA7 VAL 85 HB -0.01 0.01 0.07 -0.04 2.12 2.15 2rlzA7 VAL 85 HG13 -0.01 0.01 0.05 -0.04 0.97 0.98 2rlzA7 VAL 85 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.95