============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 11 1.000 13.296 4.532 -9.090 -99.200 -91.000 PHE 15 1.000 19.713 9.377 -14.988 -99.200 -91.000 TYR 17 0.840 24.641 11.715 -17.135 -99.200 -91.000 HIS 38 0.900 15.999 18.850 -22.062 -99.200 -91.000 TYR 43 0.840 18.042 18.637 -10.579 -99.200 -91.000 TYR 55 0.840 40.180 18.678 -18.133 -99.200 -91.000 HIS 56 0.900 37.601 25.542 -14.049 -99.200 -91.000 HIS 66 0.900 12.529 11.171 -18.727 -99.200 -91.000 TYR 74 0.840 27.118 13.659 -23.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rwuA15 MET 1 H 0.06 0.00 -0.04 -0.55 8.47 7.94 1rwuA15 MET 1 HA 0.11 -0.11 0.32 -0.75 4.52 4.08 1rwuA15 MET 1 HB2 0.17 0.09 0.12 -0.04 2.15 2.48 1rwuA15 MET 1 HB3 0.14 -0.20 0.11 -0.04 2.03 2.04 1rwuA15 MET 1 HG2 0.28 -0.12 0.01 -0.04 2.63 2.76 1rwuA15 MET 1 HG3 0.17 -0.07 0.18 -0.04 2.56 2.81 1rwuA15 MET 1 HE3 0.20 0.07 0.06 -0.04 2.10 2.39 1rwuA15 LYS 2 H 0.07 0.18 0.08 -0.55 8.42 8.19 1rwuA15 LYS 2 HA 0.04 0.38 0.64 -0.75 4.32 4.62 1rwuA15 LYS 2 HB2 0.04 -0.12 0.17 -0.04 1.87 1.91 1rwuA15 LYS 2 HB3 0.03 0.02 0.24 -0.04 1.79 2.03 1rwuA15 LYS 2 HG2 0.02 0.29 0.15 -0.04 1.46 1.88 1rwuA15 LYS 2 HG3 0.01 -0.08 0.03 -0.04 1.46 1.37 1rwuA15 LYS 2 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1rwuA15 LYS 2 HD3 0.02 0.02 -0.14 -0.04 1.68 1.53 1rwuA15 LYS 2 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 1rwuA15 LYS 2 HE3 0.00 -0.07 -0.05 -0.04 2.99 2.83 1rwuA15 THR 3 H 0.04 0.30 0.07 -0.55 8.28 8.13 1rwuA15 THR 3 HA 0.02 0.17 0.85 -0.75 4.39 4.67 1rwuA15 THR 3 HB 0.02 0.03 -0.03 -0.04 4.32 4.30 1rwuA15 THR 3 HG23 0.03 -0.02 -0.23 -0.04 1.22 0.96 1rwuA15 LYS 4 H 0.01 0.15 0.06 -0.55 8.42 8.09 1rwuA15 LYS 4 HA 0.01 0.01 0.37 -0.75 4.32 3.96 1rwuA15 LYS 4 HB2 0.02 0.02 -0.54 -0.04 1.87 1.32 1rwuA15 LYS 4 HB3 0.01 -0.01 0.14 -0.04 1.79 1.89 1rwuA15 LYS 4 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1rwuA15 LYS 4 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 1rwuA15 LYS 4 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.59 1rwuA15 LYS 4 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1rwuA15 LYS 4 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1rwuA15 LYS 4 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1rwuA15 LEU 5 H 0.02 0.26 0.29 -0.55 8.37 8.39 1rwuA15 LEU 5 HA 0.01 0.15 0.58 -0.75 4.35 4.33 1rwuA15 LEU 5 HB2 0.02 0.03 0.09 -0.04 1.64 1.74 1rwuA15 LEU 5 HB3 0.02 -0.13 0.09 -0.04 1.64 1.58 1rwuA15 LEU 5 HG 0.01 0.06 0.05 -0.04 1.64 1.71 1rwuA15 LEU 5 HD13 0.01 0.00 -0.03 -0.04 0.93 0.88 1rwuA15 LEU 5 HD23 0.01 0.00 0.05 -0.04 0.89 0.91 1rwuA15 ASN 6 H 0.01 0.12 0.09 -0.55 8.53 8.20 1rwuA15 ASN 6 HA 0.00 0.08 0.37 -0.75 4.76 4.46 1rwuA15 ASN 6 HB2 -0.00 0.03 0.14 -0.04 2.88 3.01 1rwuA15 ASN 6 HB3 0.00 -0.03 0.15 -0.04 2.79 2.87 1rwuA15 ASN 6 HD21 -0.02 0.04 0.02 -0.04 7.03 7.02 1rwuA15 ASN 6 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.63 1rwuA15 GLU 7 H 0.03 0.15 -0.05 -0.55 8.60 8.18 1rwuA15 GLU 7 HA 0.07 0.24 0.80 -0.75 4.29 4.65 1rwuA15 GLU 7 HB2 0.08 -0.02 -0.24 -0.04 2.09 1.86 1rwuA15 GLU 7 HB3 0.08 0.05 0.05 -0.04 1.99 2.13 1rwuA15 GLU 7 HG2 0.19 0.04 -0.06 -0.04 2.34 2.47 1rwuA15 GLU 7 HG3 0.11 0.02 -0.20 -0.04 2.34 2.22 1rwuA15 LEU 8 H 0.06 0.24 0.25 -0.55 8.37 8.36 1rwuA15 LEU 8 HA 0.04 0.19 0.79 -0.75 4.35 4.62 1rwuA15 LEU 8 HB2 0.04 0.02 0.18 -0.04 1.64 1.83 1rwuA15 LEU 8 HB3 0.03 0.03 -0.01 -0.04 1.64 1.65 1rwuA15 LEU 8 HG 0.02 -0.00 0.00 -0.04 1.64 1.62 1rwuA15 LEU 8 HD13 0.02 0.01 0.08 -0.04 0.93 1.00 1rwuA15 LEU 8 HD23 0.02 -0.04 -0.11 -0.04 0.89 0.72 1rwuA15 LEU 9 H 0.07 -0.03 0.20 -0.55 8.37 8.06 1rwuA15 LEU 9 HA 0.06 0.17 0.59 -0.75 4.35 4.41 1rwuA15 LEU 9 HB2 0.10 -0.11 0.25 -0.04 1.64 1.84 1rwuA15 LEU 9 HB3 0.08 0.07 0.06 -0.04 1.64 1.81 1rwuA15 LEU 9 HG 0.03 0.03 -0.04 -0.04 1.64 1.63 1rwuA15 LEU 9 HD13 0.05 -0.02 0.11 -0.04 0.93 1.03 1rwuA15 LEU 9 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 1rwuA15 GLU 10 H 0.11 -0.06 0.07 -0.55 8.60 8.17 1rwuA15 GLU 10 HA 0.11 0.03 0.21 -0.75 4.29 3.88 1rwuA15 GLU 10 HB2 0.08 -0.04 -0.47 -0.04 2.09 1.62 1rwuA15 GLU 10 HB3 0.07 0.22 0.09 -0.04 1.99 2.34 1rwuA15 GLU 10 HG2 0.07 0.01 -0.01 -0.04 2.34 2.37 1rwuA15 GLU 10 HG3 0.05 -0.01 0.08 -0.04 2.34 2.42 1rwuA15 PHE 11 H 0.21 -0.03 -0.05 -0.55 8.34 7.91 1rwuA15 PHE 11 HA -0.01 0.20 0.72 -0.75 4.62 4.77 1rwuA15 PHE 11 HB2 -0.00 0.00 -0.06 -0.04 3.15 3.05 1rwuA15 PHE 11 HB3 -0.01 -0.08 0.06 -0.04 3.06 2.99 1rwuA15 PHE 11 HD2 -0.04 -0.04 -0.19 -0.04 7.28 6.97 1rwuA15 PHE 11 HE2 -0.04 -0.04 -0.05 -0.04 7.38 7.21 1rwuA15 PHE 11 HZ -0.03 -0.04 -0.01 -0.04 7.32 7.19 1rwuA15 PRO 12 HA -0.25 -0.03 0.08 -0.51 4.44 3.72 1rwuA15 PRO 12 HB2 -0.30 0.02 -0.04 -0.04 2.28 1.92 1rwuA15 PRO 12 HB3 -0.23 0.00 0.01 -0.04 2.02 1.76 1rwuA15 PRO 12 HG2 -0.69 0.02 0.13 -0.04 2.03 1.44 1rwuA15 PRO 12 HG3 -0.30 0.04 0.09 -0.04 2.03 1.82 1rwuA15 PRO 12 HD2 -1.06 0.07 0.21 -0.04 3.68 2.85 1rwuA15 PRO 12 HD3 -0.28 0.24 0.25 -0.04 3.65 3.82 1rwuA15 THR 13 H -0.24 0.53 0.09 -0.55 8.28 8.12 1rwuA15 THR 13 HA -0.15 0.18 0.84 -0.75 4.39 4.51 1rwuA15 THR 13 HB 0.19 -0.01 -0.22 -0.04 4.32 4.23 1rwuA15 THR 13 HG23 -0.61 0.03 -0.01 -0.04 1.22 0.60 1rwuA15 PRO 14 HA -0.20 -0.01 0.31 -0.51 4.44 4.04 1rwuA15 PRO 14 HB2 -0.06 -0.00 -0.08 -0.04 2.28 2.10 1rwuA15 PRO 14 HB3 -0.07 0.03 0.01 -0.04 2.02 1.95 1rwuA15 PRO 14 HG2 -0.07 0.02 0.12 -0.04 2.03 2.05 1rwuA15 PRO 14 HG3 -0.04 0.06 0.06 -0.04 2.03 2.06 1rwuA15 PRO 14 HD2 -0.10 0.11 0.20 -0.04 3.68 3.85 1rwuA15 PRO 14 HD3 -0.10 0.19 0.14 -0.04 3.65 3.84 1rwuA15 PHE 15 H -0.07 0.45 0.08 -0.55 8.34 8.24 1rwuA15 PHE 15 HA 0.09 0.14 0.75 -0.75 4.62 4.84 1rwuA15 PHE 15 HB2 -0.26 0.17 0.39 -0.04 3.15 3.41 1rwuA15 PHE 15 HB3 -0.37 -0.05 0.07 -0.04 3.06 2.68 1rwuA15 PHE 15 HD2 0.03 0.02 0.10 -0.04 7.28 7.39 1rwuA15 PHE 15 HE2 0.01 0.04 -0.04 -0.04 7.38 7.35 1rwuA15 PHE 15 HZ 0.04 -0.11 -0.24 -0.04 7.32 6.97 1rwuA15 THR 16 H 0.18 0.26 0.01 -0.55 8.28 8.18 1rwuA15 THR 16 HA 0.13 0.11 0.45 -0.75 4.39 4.33 1rwuA15 THR 16 HB 0.09 0.00 0.20 -0.04 4.32 4.57 1rwuA15 THR 16 HG23 0.06 0.00 -0.11 -0.04 1.22 1.13 1rwuA15 TYR 17 H 0.28 0.68 0.28 -0.55 8.29 8.98 1rwuA15 TYR 17 HA 0.01 0.09 0.73 -0.75 4.56 4.64 1rwuA15 TYR 17 HB2 0.03 0.18 0.22 -0.04 3.06 3.45 1rwuA15 TYR 17 HB3 0.02 -0.05 0.07 -0.04 2.98 2.98 1rwuA15 TYR 17 HD2 0.06 -0.09 -0.46 -0.04 7.15 6.62 1rwuA15 TYR 17 HE2 0.01 -0.01 -0.12 -0.04 6.85 6.70 1rwuA15 LYS 18 H -0.02 0.23 0.15 -0.55 8.42 8.22 1rwuA15 LYS 18 HA 0.05 0.11 0.58 -0.75 4.32 4.31 1rwuA15 LYS 18 HB2 -0.01 -0.06 0.20 -0.04 1.87 1.95 1rwuA15 LYS 18 HB3 0.02 0.02 0.07 -0.04 1.79 1.85 1rwuA15 LYS 18 HG2 0.02 0.03 -0.09 -0.04 1.46 1.38 1rwuA15 LYS 18 HG3 0.04 0.05 -0.17 -0.04 1.46 1.33 1rwuA15 LYS 18 HD2 0.03 0.01 -0.12 -0.04 1.69 1.57 1rwuA15 LYS 18 HD3 0.03 -0.01 -0.14 -0.04 1.68 1.52 1rwuA15 LYS 18 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1rwuA15 LYS 18 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1rwuA15 VAL 19 H 0.08 0.29 0.42 -0.55 8.24 8.48 1rwuA15 VAL 19 HA 0.07 0.28 0.96 -0.75 4.13 4.69 1rwuA15 VAL 19 HB 0.08 0.02 0.11 -0.04 2.12 2.28 1rwuA15 VAL 19 HG13 0.19 0.00 0.02 -0.04 0.97 1.14 1rwuA15 VAL 19 HG23 0.08 0.04 0.14 -0.04 0.95 1.16 1rwuA15 MET 20 H 0.06 0.29 0.16 -0.55 8.47 8.43 1rwuA15 MET 20 HA 0.02 0.10 1.07 -0.75 4.52 4.96 1rwuA15 MET 20 HB2 0.15 -0.00 -0.01 -0.04 2.15 2.25 1rwuA15 MET 20 HB3 0.30 -0.01 -0.01 -0.04 2.03 2.27 1rwuA15 MET 20 HG2 0.09 -0.13 -0.20 -0.04 2.63 2.35 1rwuA15 MET 20 HG3 0.07 0.12 -0.36 -0.04 2.56 2.34 1rwuA15 MET 20 HE3 0.04 0.00 -0.09 -0.04 2.10 2.00 1rwuA15 GLY 21 H -0.37 0.54 0.29 -0.55 8.43 8.34 1rwuA15 GLY 21 HA2 -0.31 0.01 0.32 -0.51 4.01 3.53 1rwuA15 GLY 21 HA3 -0.20 0.11 0.55 -0.51 4.01 3.97 1rwuA15 GLN 22 H -0.21 0.41 0.21 -0.55 8.47 8.33 1rwuA15 GLN 22 HA -0.24 0.21 0.59 -0.75 4.36 4.17 1rwuA15 GLN 22 HB2 -0.08 -0.02 0.19 -0.04 2.15 2.20 1rwuA15 GLN 22 HB3 -0.09 0.00 -0.09 -0.04 2.02 1.80 1rwuA15 GLN 22 HG2 -0.03 -0.05 0.10 -0.04 2.40 2.38 1rwuA15 GLN 22 HG3 -0.04 0.16 0.25 -0.04 2.39 2.71 1rwuA15 GLN 22 HE21 0.01 -0.07 0.11 -0.04 6.97 6.98 1rwuA15 GLN 22 HE22 0.06 0.03 0.08 -0.04 7.69 7.81 1rwuA15 ALA 23 H -0.15 0.32 -0.18 -0.55 8.40 7.85 1rwuA15 ALA 23 HA -0.53 0.03 0.29 -0.75 4.34 3.37 1rwuA15 ALA 23 HB3 -0.39 -0.01 -0.02 -0.04 1.41 0.95 1rwuA15 LEU 24 H -0.03 0.27 0.20 -0.55 8.37 8.27 1rwuA15 LEU 24 HA -0.03 0.22 0.89 -0.75 4.35 4.67 1rwuA15 LEU 24 HB2 -0.05 0.11 -0.22 -0.04 1.64 1.44 1rwuA15 LEU 24 HB3 0.00 -0.04 0.10 -0.04 1.64 1.65 1rwuA15 LEU 24 HG -0.01 -0.07 0.06 -0.04 1.64 1.58 1rwuA15 LEU 24 HD13 -0.03 0.03 -0.06 -0.04 0.93 0.83 1rwuA15 LEU 24 HD23 -0.00 -0.02 -0.09 -0.04 0.89 0.74 1rwuA15 PRO 25 HA 0.08 0.13 0.45 -0.51 4.44 4.59 1rwuA15 PRO 25 HB2 0.03 0.04 0.03 -0.04 2.28 2.34 1rwuA15 PRO 25 HB3 0.05 0.07 0.09 -0.04 2.02 2.18 1rwuA15 PRO 25 HG2 0.01 0.03 0.05 -0.04 2.03 2.07 1rwuA15 PRO 25 HG3 0.01 0.09 0.06 -0.04 2.03 2.15 1rwuA15 PRO 25 HD2 -0.00 0.10 0.23 -0.04 3.68 3.97 1rwuA15 PRO 25 HD3 -0.01 0.23 0.09 -0.04 3.65 3.92 1rwuA15 GLU 26 H 0.02 0.15 -0.30 -0.55 8.60 7.92 1rwuA15 GLU 26 HA 0.02 0.10 0.55 -0.75 4.29 4.20 1rwuA15 GLU 26 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 1rwuA15 GLU 26 HB3 0.01 0.08 -0.03 -0.04 1.99 2.01 1rwuA15 GLU 26 HG2 0.01 -0.04 0.13 -0.04 2.34 2.40 1rwuA15 GLU 26 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 1rwuA15 LEU 27 H 0.03 0.32 -0.49 -0.55 8.37 7.69 1rwuA15 LEU 27 HA 0.02 0.11 0.38 -0.75 4.35 4.11 1rwuA15 LEU 27 HB2 0.03 0.04 0.04 -0.04 1.64 1.70 1rwuA15 LEU 27 HB3 0.04 0.11 0.13 -0.04 1.64 1.88 1rwuA15 LEU 27 HG 0.04 -0.23 0.04 -0.04 1.64 1.45 1rwuA15 LEU 27 HD13 0.02 0.01 -0.27 -0.04 0.93 0.64 1rwuA15 LEU 27 HD23 0.07 0.01 0.02 -0.04 0.89 0.95 1rwuA15 VAL 28 H 0.03 0.21 -0.26 -0.55 8.24 7.67 1rwuA15 VAL 28 HA 0.03 0.09 0.55 -0.75 4.13 4.05 1rwuA15 VAL 28 HB 0.02 0.02 0.11 -0.04 2.12 2.22 1rwuA15 VAL 28 HG13 0.02 0.01 -0.00 -0.04 0.97 0.96 1rwuA15 VAL 28 HG23 0.02 0.01 0.07 -0.04 0.95 1.01 1rwuA15 ASP 29 H 0.02 0.09 -0.23 -0.55 8.40 7.74 1rwuA15 ASP 29 HA 0.02 0.07 0.44 -0.75 4.63 4.40 1rwuA15 ASP 29 HB2 0.01 -0.00 0.14 -0.04 2.71 2.82 1rwuA15 ASP 29 HB3 0.01 0.07 0.22 -0.04 2.70 2.96 1rwuA15 GLN 30 H 0.02 0.54 -0.01 -0.55 8.47 8.47 1rwuA15 GLN 30 HA 0.02 0.03 0.44 -0.75 4.36 4.10 1rwuA15 GLN 30 HB2 0.01 0.06 0.16 -0.04 2.15 2.35 1rwuA15 GLN 30 HB3 0.02 0.05 0.09 -0.04 2.02 2.13 1rwuA15 GLN 30 HG2 0.01 0.06 -0.08 -0.04 2.40 2.35 1rwuA15 GLN 30 HG3 0.01 -0.07 0.03 -0.04 2.39 2.32 1rwuA15 GLN 30 HE21 -0.00 0.14 0.08 -0.04 6.97 7.15 1rwuA15 GLN 30 HE22 -0.00 -0.08 -0.01 -0.04 7.69 7.55 1rwuA15 VAL 31 H 0.03 0.39 -0.16 -0.55 8.24 7.95 1rwuA15 VAL 31 HA 0.04 0.01 0.34 -0.75 4.13 3.77 1rwuA15 VAL 31 HB 0.04 0.11 0.28 -0.04 2.12 2.51 1rwuA15 VAL 31 HG13 0.06 -0.02 -0.22 -0.04 0.97 0.75 1rwuA15 VAL 31 HG23 0.05 -0.02 0.05 -0.04 0.95 0.99 1rwuA15 VAL 32 H 0.04 0.47 -0.13 -0.55 8.24 8.07 1rwuA15 VAL 32 HA 0.07 0.09 0.50 -0.75 4.13 4.04 1rwuA15 VAL 32 HB 0.04 0.03 0.25 -0.04 2.12 2.40 1rwuA15 VAL 32 HG13 0.02 0.01 0.06 -0.04 0.97 1.02 1rwuA15 VAL 32 HG23 0.02 -0.02 0.08 -0.04 0.95 0.99 1rwuA15 GLU 33 H 0.03 0.41 -0.24 -0.55 8.60 8.26 1rwuA15 GLU 33 HA 0.03 0.04 0.51 -0.75 4.29 4.12 1rwuA15 GLU 33 HB2 0.02 0.26 0.29 -0.04 2.09 2.62 1rwuA15 GLU 33 HB3 0.02 -0.04 0.01 -0.04 1.99 1.95 1rwuA15 GLU 33 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 1rwuA15 GLU 33 HG3 0.02 -0.03 0.03 -0.04 2.34 2.31 1rwuA15 VAL 34 H 0.04 0.77 0.10 -0.55 8.24 8.60 1rwuA15 VAL 34 HA 0.09 0.02 0.40 -0.75 4.13 3.89 1rwuA15 VAL 34 HB 0.04 -0.00 0.08 -0.04 2.12 2.19 1rwuA15 VAL 34 HG13 0.04 -0.02 -0.01 -0.04 0.97 0.93 1rwuA15 VAL 34 HG23 0.06 -0.02 0.01 -0.04 0.95 0.96 1rwuA15 VAL 35 H 0.08 0.47 -0.30 -0.55 8.24 7.94 1rwuA15 VAL 35 HA 0.10 -0.02 0.51 -0.75 4.13 3.97 1rwuA15 VAL 35 HB 0.08 0.15 0.13 -0.04 2.12 2.44 1rwuA15 VAL 35 HG13 0.19 0.01 0.01 -0.04 0.97 1.14 1rwuA15 VAL 35 HG23 0.11 -0.01 -0.00 -0.04 0.95 1.00 1rwuA15 GLN 36 H 0.09 0.31 -0.29 -0.55 8.47 8.03 1rwuA15 GLN 36 HA 0.08 0.20 0.41 -0.75 4.36 4.30 1rwuA15 GLN 36 HB2 0.04 -0.03 0.19 -0.04 2.15 2.31 1rwuA15 GLN 36 HB3 0.03 0.05 0.24 -0.04 2.02 2.31 1rwuA15 GLN 36 HG2 0.01 -0.03 -0.17 -0.04 2.40 2.16 1rwuA15 GLN 36 HG3 0.01 0.08 -0.04 -0.04 2.39 2.40 1rwuA15 GLN 36 HE21 0.00 0.01 -0.01 -0.04 6.97 6.92 1rwuA15 GLN 36 HE22 -0.00 -0.07 -0.01 -0.04 7.69 7.57 1rwuA15 ARG 37 H 0.05 0.39 -0.13 -0.55 8.46 8.22 1rwuA15 ARG 37 HA -0.03 0.03 0.39 -0.75 4.34 3.98 1rwuA15 ARG 37 HB2 0.01 0.10 0.13 -0.04 1.90 2.10 1rwuA15 ARG 37 HB3 -0.14 -0.06 -0.03 -0.04 1.80 1.54 1rwuA15 ARG 37 HG2 -0.04 -0.04 0.03 -0.04 1.67 1.58 1rwuA15 ARG 37 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 1rwuA15 ARG 37 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.09 1rwuA15 ARG 37 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.09 1rwuA15 HIS 38 H 0.14 0.12 -0.54 -0.55 8.41 7.58 1rwuA15 HIS 38 HA 0.03 0.07 0.69 -0.75 4.63 4.67 1rwuA15 HIS 38 HB2 0.02 0.20 0.14 -0.04 3.26 3.59 1rwuA15 HIS 38 HB3 0.03 -0.14 -0.07 -0.04 3.20 2.98 1rwuA15 HIS 38 HD2 0.01 -0.08 0.01 -0.04 6.97 6.87 1rwuA15 HIS 38 HE1 -0.02 -0.02 -0.07 -0.04 7.75 7.59 1rwuA15 ALA 39 H 0.17 0.45 0.02 -0.55 8.40 8.50 1rwuA15 ALA 39 HA 0.12 -0.00 0.67 -0.75 4.34 4.38 1rwuA15 ALA 39 HB3 0.23 0.02 0.08 -0.04 1.41 1.70 1rwuA15 PRO 40 HA 0.03 0.12 0.40 -0.51 4.44 4.49 1rwuA15 PRO 40 HB2 0.02 -0.01 0.01 -0.04 2.28 2.25 1rwuA15 PRO 40 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 1rwuA15 PRO 40 HG2 0.06 -0.02 0.13 -0.04 2.03 2.15 1rwuA15 PRO 40 HG3 0.03 0.00 0.11 -0.04 2.03 2.13 1rwuA15 PRO 40 HD2 0.12 0.09 0.27 -0.04 3.68 4.11 1rwuA15 PRO 40 HD3 0.07 0.13 0.24 -0.04 3.65 4.05 1rwuA15 GLY 41 H 0.10 0.04 -0.07 -0.55 8.43 7.95 1rwuA15 GLY 41 HA2 -0.09 0.14 0.79 -0.51 4.01 4.35 1rwuA15 GLY 41 HA3 -0.17 -0.04 0.27 -0.51 4.01 3.56 1rwuA15 ASP 42 H -0.22 0.05 0.14 -0.55 8.40 7.82 1rwuA15 ASP 42 HA -0.05 0.18 0.58 -0.75 4.63 4.58 1rwuA15 ASP 42 HB2 -0.05 0.04 0.11 -0.04 2.71 2.77 1rwuA15 ASP 42 HB3 -0.07 0.01 0.09 -0.04 2.70 2.69 1rwuA15 TYR 43 H 0.08 0.21 0.18 -0.55 8.29 8.21 1rwuA15 TYR 43 HA 0.01 0.13 0.80 -0.75 4.56 4.74 1rwuA15 TYR 43 HB2 0.02 -0.04 0.01 -0.04 3.06 3.01 1rwuA15 TYR 43 HB3 0.02 0.06 0.19 -0.04 2.98 3.21 1rwuA15 TYR 43 HD2 0.01 -0.00 -0.11 -0.04 7.15 7.01 1rwuA15 TYR 43 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.72 1rwuA15 THR 44 H 0.18 0.17 0.23 -0.55 8.28 8.31 1rwuA15 THR 44 HA 0.07 0.18 0.81 -0.75 4.39 4.70 1rwuA15 THR 44 HB 0.05 -0.04 -0.04 -0.04 4.32 4.26 1rwuA15 THR 44 HG23 0.03 0.03 0.04 -0.04 1.22 1.27 1rwuA15 PRO 45 HA 0.05 0.30 0.44 -0.51 4.44 4.72 1rwuA15 PRO 45 HB2 0.03 -0.02 -0.25 -0.04 2.28 1.99 1rwuA15 PRO 45 HB3 0.05 0.05 -0.15 -0.04 2.02 1.93 1rwuA15 PRO 45 HG2 0.03 -0.04 -0.04 -0.04 2.03 1.94 1rwuA15 PRO 45 HG3 0.04 0.13 0.02 -0.04 2.03 2.18 1rwuA15 PRO 45 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 1rwuA15 PRO 45 HD3 0.05 0.17 0.26 -0.04 3.65 4.09 1rwuA15 THR 46 H 0.04 0.68 0.27 -0.55 8.28 8.71 1rwuA15 THR 46 HA 0.01 0.13 0.68 -0.75 4.39 4.45 1rwuA15 THR 46 HB 0.03 -0.08 0.27 -0.04 4.32 4.50 1rwuA15 THR 46 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 1rwuA15 VAL 47 H -0.02 0.23 0.14 -0.55 8.24 8.04 1rwuA15 VAL 47 HA -0.04 0.09 0.43 -0.75 4.13 3.86 1rwuA15 VAL 47 HB -0.06 -0.01 0.01 -0.04 2.12 2.01 1rwuA15 VAL 47 HG13 -0.08 -0.01 0.05 -0.04 0.97 0.89 1rwuA15 VAL 47 HG23 -0.30 0.00 -0.17 -0.04 0.95 0.44 1rwuA15 LYS 48 H -0.03 0.62 0.35 -0.55 8.42 8.80 1rwuA15 LYS 48 HA -0.03 0.16 0.77 -0.75 4.32 4.46 1rwuA15 LYS 48 HB2 0.01 0.01 0.00 -0.04 1.87 1.84 1rwuA15 LYS 48 HB3 0.00 0.03 -0.25 -0.04 1.79 1.53 1rwuA15 LYS 48 HG2 0.03 0.15 0.25 -0.04 1.46 1.85 1rwuA15 LYS 48 HG3 0.03 -0.06 -0.18 -0.04 1.46 1.21 1rwuA15 LYS 48 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.55 1rwuA15 LYS 48 HD3 0.02 0.09 -0.06 -0.04 1.68 1.69 1rwuA15 LYS 48 HE2 0.05 -0.08 -0.14 -0.04 2.99 2.77 1rwuA15 LYS 48 HE3 0.03 -0.04 -0.13 -0.04 2.99 2.82 1rwuA15 PRO 49 HA 0.09 0.12 0.58 -0.51 4.44 4.73 1rwuA15 PRO 49 HB2 0.04 0.05 0.15 -0.04 2.28 2.49 1rwuA15 PRO 49 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 1rwuA15 PRO 49 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 1rwuA15 PRO 49 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 1rwuA15 PRO 49 HD2 0.01 0.11 0.13 -0.04 3.68 3.89 1rwuA15 PRO 49 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 1rwuA15 SER 50 H 0.11 0.27 0.18 -0.55 8.46 8.48 1rwuA15 SER 50 HA 0.03 0.10 0.50 -0.75 4.49 4.37 1rwuA15 SER 50 HB2 0.12 -0.01 0.14 -0.04 3.95 4.15 1rwuA15 SER 50 HB3 0.04 0.01 -0.07 -0.04 3.93 3.87 1rwuA15 SER 51 H 0.13 0.05 0.01 -0.55 8.46 8.11 1rwuA15 SER 51 HA -0.06 0.16 0.75 -0.75 4.49 4.58 1rwuA15 SER 51 HB2 -0.39 -0.05 -0.07 -0.04 3.95 3.40 1rwuA15 SER 51 HB3 -0.12 0.02 -0.15 -0.04 3.93 3.64 1rwuA15 LYS 52 H -0.02 0.11 0.10 -0.55 8.42 8.05 1rwuA15 LYS 52 HA 0.04 0.16 0.66 -0.75 4.32 4.42 1rwuA15 LYS 52 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.93 1rwuA15 LYS 52 HB3 0.01 -0.00 -0.03 -0.04 1.79 1.73 1rwuA15 LYS 52 HG2 0.01 -0.01 0.00 -0.04 1.46 1.42 1rwuA15 LYS 52 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 1rwuA15 LYS 52 HD2 0.00 -0.07 -0.14 -0.04 1.69 1.44 1rwuA15 LYS 52 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.60 1rwuA15 LYS 52 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.87 1rwuA15 LYS 52 HE3 0.03 -0.00 -0.16 -0.04 2.99 2.82 1rwuA15 GLY 53 H 0.04 0.16 0.17 -0.55 8.43 8.26 1rwuA15 GLY 53 HA2 0.03 0.02 0.32 -0.51 4.01 3.86 1rwuA15 GLY 53 HA3 0.03 0.14 0.80 -0.51 4.01 4.47 1rwuA15 ASN 54 H 0.05 0.18 0.07 -0.55 8.53 8.27 1rwuA15 ASN 54 HA -0.03 0.17 0.74 -0.75 4.76 4.88 1rwuA15 ASN 54 HB2 -0.00 0.00 0.11 -0.04 2.88 2.96 1rwuA15 ASN 54 HB3 0.02 0.01 0.28 -0.04 2.79 3.06 1rwuA15 ASN 54 HD21 -0.04 0.01 0.03 -0.04 7.03 6.99 1rwuA15 ASN 54 HD22 -0.07 0.05 0.06 -0.04 7.74 7.74 1rwuA15 TYR 55 H 0.10 0.43 -0.28 -0.55 8.29 7.99 1rwuA15 TYR 55 HA -0.00 0.09 0.78 -0.75 4.56 4.67 1rwuA15 TYR 55 HB2 0.01 -0.03 -0.50 -0.04 3.06 2.51 1rwuA15 TYR 55 HB3 0.04 -0.01 -0.20 -0.04 2.98 2.77 1rwuA15 TYR 55 HD2 0.03 -0.10 -0.25 -0.04 7.15 6.79 1rwuA15 TYR 55 HE2 0.02 -0.05 -0.18 -0.04 6.85 6.60 1rwuA15 HIS 56 H -0.27 0.59 -0.12 -0.55 8.41 8.06 1rwuA15 HIS 56 HA 0.04 0.16 0.91 -0.75 4.63 4.99 1rwuA15 HIS 56 HB2 -0.09 0.05 0.07 -0.04 3.26 3.25 1rwuA15 HIS 56 HB3 -0.03 0.01 -0.04 -0.04 3.20 3.09 1rwuA15 HIS 56 HD2 0.04 0.28 -0.09 -0.04 6.97 7.16 1rwuA15 HIS 56 HE1 0.00 -0.00 -0.12 -0.04 7.75 7.59 1rwuA15 SER 57 H 0.11 0.43 0.27 -0.55 8.46 8.72 1rwuA15 SER 57 HA 0.08 0.10 0.98 -0.75 4.49 4.90 1rwuA15 SER 57 HB2 0.11 0.07 0.28 -0.04 3.95 4.36 1rwuA15 SER 57 HB3 0.10 0.04 -0.00 -0.04 3.93 4.02 1rwuA15 VAL 58 H 0.04 0.56 0.15 -0.55 8.24 8.43 1rwuA15 VAL 58 HA 0.01 0.46 0.82 -0.75 4.13 4.66 1rwuA15 VAL 58 HB 0.02 -0.08 -0.44 -0.04 2.12 1.58 1rwuA15 VAL 58 HG13 -0.01 0.00 -0.34 -0.04 0.97 0.58 1rwuA15 VAL 58 HG23 0.04 0.04 -0.02 -0.04 0.95 0.97 1rwuA15 SER 59 H 0.03 0.33 0.09 -0.55 8.46 8.36 1rwuA15 SER 59 HA 0.07 0.15 0.99 -0.75 4.49 4.95 1rwuA15 SER 59 HB2 0.06 0.01 -0.16 -0.04 3.95 3.81 1rwuA15 SER 59 HB3 0.04 0.03 -0.12 -0.04 3.93 3.83 1rwuA15 ILE 60 H 0.10 0.60 0.29 -0.55 8.25 8.69 1rwuA15 ILE 60 HA 0.07 0.16 0.65 -0.75 4.18 4.30 1rwuA15 ILE 60 HB 0.07 -0.03 -0.02 -0.04 1.89 1.87 1rwuA15 ILE 60 HG12 0.01 0.07 -0.46 -0.04 1.49 1.07 1rwuA15 ILE 60 HG13 0.07 -0.04 -0.26 -0.04 1.21 0.93 1rwuA15 ILE 60 HG23 0.11 0.02 0.15 -0.04 0.93 1.17 1rwuA15 ILE 60 HD13 0.04 0.02 -0.09 -0.04 0.88 0.81 1rwuA15 THR 61 H 0.08 0.38 0.22 -0.55 8.28 8.40 1rwuA15 THR 61 HA 0.01 0.07 0.56 -0.75 4.39 4.27 1rwuA15 THR 61 HB 0.19 -0.05 0.22 -0.04 4.32 4.64 1rwuA15 THR 61 HG23 0.09 -0.02 -0.08 -0.04 1.22 1.16 1rwuA15 ILE 62 H -0.12 0.21 0.07 -0.55 8.25 7.86 1rwuA15 ILE 62 HA -0.95 0.20 0.74 -0.75 4.18 3.43 1rwuA15 ILE 62 HB -0.16 0.03 0.23 -0.04 1.89 1.94 1rwuA15 ILE 62 HG12 -0.19 0.08 -0.17 -0.04 1.49 1.17 1rwuA15 ILE 62 HG13 -0.14 -0.05 -1.01 -0.04 1.21 -0.03 1rwuA15 ILE 62 HG23 -0.17 -0.01 -0.09 -0.04 0.93 0.62 1rwuA15 ILE 62 HD13 -0.22 -0.02 -0.07 -0.04 0.88 0.52 1rwuA15 ASN 63 H -0.82 0.23 -0.04 -0.55 8.53 7.35 1rwuA15 ASN 63 HA -0.18 0.14 0.46 -0.75 4.76 4.43 1rwuA15 ASN 63 HB2 -0.02 -0.03 -0.00 -0.04 2.88 2.79 1rwuA15 ASN 63 HB3 0.08 0.02 0.14 -0.04 2.79 2.99 1rwuA15 ASN 63 HD21 -0.07 -0.03 -0.25 -0.04 7.03 6.64 1rwuA15 ASN 63 HD22 -0.14 0.03 -0.31 -0.04 7.74 7.27 1rwuA15 ALA 64 H 0.02 0.54 0.33 -0.55 8.40 8.73 1rwuA15 ALA 64 HA -0.10 0.17 0.91 -0.75 4.34 4.56 1rwuA15 ALA 64 HB3 0.13 0.04 0.06 -0.04 1.41 1.59 1rwuA15 THR 65 H -0.35 0.20 0.11 -0.55 8.28 7.70 1rwuA15 THR 65 HA -0.14 0.19 -0.20 -0.75 4.39 3.48 1rwuA15 THR 65 HB -0.07 0.09 -0.32 -0.04 4.32 3.97 1rwuA15 THR 65 HG23 -0.15 0.02 -0.05 -0.04 1.22 1.00 1rwuA15 HIS 66 H -0.59 0.04 -0.34 -0.55 8.41 6.97 1rwuA15 HIS 66 HA 0.14 0.17 0.85 -0.75 4.63 5.03 1rwuA15 HIS 66 HB2 0.04 -0.15 0.03 -0.04 3.26 3.14 1rwuA15 HIS 66 HB3 0.06 0.11 -0.07 -0.04 3.20 3.25 1rwuA15 HIS 66 HD2 0.01 -0.25 -0.02 -0.04 6.97 6.66 1rwuA15 HIS 66 HE1 0.04 0.13 0.00 -0.04 7.75 7.87 1rwuA15 ILE 67 H 0.17 0.17 0.12 -0.55 8.25 8.16 1rwuA15 ILE 67 HA -0.47 0.20 0.61 -0.75 4.18 3.76 1rwuA15 ILE 67 HB 0.15 0.04 0.09 -0.04 1.89 2.14 1rwuA15 ILE 67 HG12 -0.05 0.02 0.06 -0.04 1.49 1.47 1rwuA15 ILE 67 HG13 -0.43 0.00 0.11 -0.04 1.21 0.85 1rwuA15 ILE 67 HG23 0.04 0.00 -0.05 -0.04 0.93 0.87 1rwuA15 ILE 67 HD13 0.16 0.02 0.02 -0.04 0.88 1.03 1rwuA15 GLU 68 H 0.06 0.04 -0.23 -0.55 8.60 7.93 1rwuA15 GLU 68 HA -0.05 0.15 0.47 -0.75 4.29 4.12 1rwuA15 GLU 68 HB2 -0.15 -0.06 0.05 -0.04 2.09 1.89 1rwuA15 GLU 68 HB3 -0.09 0.08 -0.02 -0.04 1.99 1.93 1rwuA15 GLU 68 HG2 -0.03 0.06 0.02 -0.04 2.34 2.35 1rwuA15 GLU 68 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1rwuA15 GLN 69 H 0.07 0.07 -0.17 -0.55 8.47 7.89 1rwuA15 GLN 69 HA -0.15 0.13 0.38 -0.75 4.36 3.96 1rwuA15 GLN 69 HB2 0.12 0.02 0.05 -0.04 2.15 2.30 1rwuA15 GLN 69 HB3 0.27 -0.03 0.05 -0.04 2.02 2.28 1rwuA15 GLN 69 HG2 -0.12 -0.02 -0.11 -0.04 2.40 2.10 1rwuA15 GLN 69 HG3 0.28 0.14 -0.06 -0.04 2.39 2.70 1rwuA15 GLN 69 HE21 0.24 0.15 -0.18 -0.04 6.97 7.14 1rwuA15 GLN 69 HE22 0.09 -0.00 -0.16 -0.04 7.69 7.57 1rwuA15 VAL 70 H -0.17 0.15 -0.22 -0.55 8.24 7.46 1rwuA15 VAL 70 HA -0.32 0.09 0.33 -0.75 4.13 3.48 1rwuA15 VAL 70 HB -0.54 0.05 0.12 -0.04 2.12 1.71 1rwuA15 VAL 70 HG13 -1.06 -0.01 -0.05 -0.04 0.97 -0.20 1rwuA15 VAL 70 HG23 -1.12 0.01 0.04 -0.04 0.95 -0.16 1rwuA15 GLU 71 H -0.18 0.23 -0.57 -0.55 8.60 7.52 1rwuA15 GLU 71 HA 0.22 0.03 0.40 -0.75 4.29 4.19 1rwuA15 GLU 71 HB2 -0.02 0.21 0.19 -0.04 2.09 2.43 1rwuA15 GLU 71 HB3 -0.02 0.09 0.14 -0.04 1.99 2.17 1rwuA15 GLU 71 HG2 0.20 -0.03 0.05 -0.04 2.34 2.52 1rwuA15 GLU 71 HG3 0.06 -0.01 0.02 -0.04 2.34 2.37 1rwuA15 THR 72 H -0.12 0.42 -0.13 -0.55 8.28 7.90 1rwuA15 THR 72 HA -0.11 0.02 0.36 -0.75 4.39 3.90 1rwuA15 THR 72 HB -0.42 0.12 0.09 -0.04 4.32 4.06 1rwuA15 THR 72 HG23 -0.09 -0.01 -0.00 -0.04 1.22 1.08 1rwuA15 LEU 73 H -0.21 0.39 -0.42 -0.55 8.37 7.58 1rwuA15 LEU 73 HA -0.10 0.02 0.33 -0.75 4.35 3.85 1rwuA15 LEU 73 HB2 -0.19 0.07 0.13 -0.04 1.64 1.61 1rwuA15 LEU 73 HB3 -0.09 -0.03 -0.09 -0.04 1.64 1.40 1rwuA15 LEU 73 HG -0.01 -0.06 -0.31 -0.04 1.64 1.22 1rwuA15 LEU 73 HD13 -0.27 0.08 -0.09 -0.04 0.93 0.61 1rwuA15 LEU 73 HD23 -0.06 -0.03 -0.08 -0.04 0.89 0.67 1rwuA15 TYR 74 H 0.08 0.46 -0.25 -0.55 8.29 8.03 1rwuA15 TYR 74 HA 0.07 -0.01 0.37 -0.75 4.56 4.24 1rwuA15 TYR 74 HB2 0.33 -0.09 0.06 -0.04 3.06 3.32 1rwuA15 TYR 74 HB3 0.14 0.17 0.23 -0.04 2.98 3.47 1rwuA15 TYR 74 HD2 0.05 0.01 -0.04 -0.04 7.15 7.13 1rwuA15 TYR 74 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.70 1rwuA15 GLU 75 H -0.48 0.46 -0.14 -0.55 8.60 7.90 1rwuA15 GLU 75 HA -0.77 0.10 0.29 -0.75 4.29 3.16 1rwuA15 GLU 75 HB2 -0.31 -0.01 -0.01 -0.04 2.09 1.72 1rwuA15 GLU 75 HB3 -0.67 -0.02 0.04 -0.04 1.99 1.29 1rwuA15 GLU 75 HG2 -0.21 0.07 0.17 -0.04 2.34 2.32 1rwuA15 GLU 75 HG3 -0.17 0.07 -0.16 -0.04 2.34 2.04 1rwuA15 GLU 76 H -0.16 0.38 -0.44 -0.55 8.60 7.83 1rwuA15 GLU 76 HA -0.07 0.03 0.42 -0.75 4.29 3.92 1rwuA15 GLU 76 HB2 -0.06 0.09 0.21 -0.04 2.09 2.30 1rwuA15 GLU 76 HB3 -0.01 -0.08 -0.02 -0.04 1.99 1.84 1rwuA15 GLU 76 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1rwuA15 GLU 76 HG3 -0.07 0.07 0.00 -0.04 2.34 2.30 1rwuA15 LEU 77 H -0.03 0.63 -0.04 -0.55 8.37 8.38 1rwuA15 LEU 77 HA 0.00 -0.01 0.44 -0.75 4.35 4.03 1rwuA15 LEU 77 HB2 0.03 -0.12 -0.00 -0.04 1.64 1.51 1rwuA15 LEU 77 HB3 0.02 0.05 0.01 -0.04 1.64 1.68 1rwuA15 LEU 77 HG 0.05 0.17 0.09 -0.04 1.64 1.91 1rwuA15 LEU 77 HD13 0.06 -0.04 -0.19 -0.04 0.93 0.73 1rwuA15 LEU 77 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.84 1rwuA15 GLY 78 H -0.06 0.42 -0.44 -0.55 8.43 7.80 1rwuA15 GLY 78 HA2 0.01 0.05 0.70 -0.51 4.01 4.26 1rwuA15 GLY 78 HA3 0.02 0.04 0.31 -0.51 4.01 3.87 1rwuA15 LYS 79 H -0.04 0.21 -0.72 -0.55 8.42 7.32 1rwuA15 LYS 79 HA -0.06 0.15 0.69 -0.75 4.32 4.35 1rwuA15 LYS 79 HB2 -0.06 0.26 0.10 -0.04 1.87 2.13 1rwuA15 LYS 79 HB3 -0.03 -0.12 -0.01 -0.04 1.79 1.58 1rwuA15 LYS 79 HG2 -0.04 -0.12 0.08 -0.04 1.46 1.35 1rwuA15 LYS 79 HG3 -0.07 0.03 0.07 -0.04 1.46 1.45 1rwuA15 LYS 79 HD2 -0.06 0.07 0.04 -0.04 1.69 1.70 1rwuA15 LYS 79 HD3 -0.03 -0.10 0.00 -0.04 1.68 1.51 1rwuA15 LYS 79 HE2 -0.04 -0.08 -0.04 -0.04 2.99 2.79 1rwuA15 LYS 79 HE3 -0.08 0.02 -0.05 -0.04 2.99 2.84 1rwuA15 ILE 80 H -0.02 0.06 -0.26 -0.55 8.25 7.48 1rwuA15 ILE 80 HA -0.01 -0.02 0.37 -0.75 4.18 3.77 1rwuA15 ILE 80 HB -0.02 0.09 -0.08 -0.04 1.89 1.84 1rwuA15 ILE 80 HG12 -0.01 -0.08 -0.01 -0.04 1.49 1.35 1rwuA15 ILE 80 HG13 -0.01 0.00 0.01 -0.04 1.21 1.16 1rwuA15 ILE 80 HG23 -0.01 -0.09 -0.01 -0.04 0.93 0.77 1rwuA15 ILE 80 HD13 -0.01 -0.00 0.03 -0.04 0.88 0.86 1rwuA15 ASP 81 H -0.01 0.04 0.16 -0.55 8.40 8.05 1rwuA15 ASP 81 HA -0.01 0.12 0.38 -0.75 4.63 4.37 1rwuA15 ASP 81 HB2 -0.01 -0.10 0.16 -0.04 2.71 2.72 1rwuA15 ASP 81 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.65 1rwuA15 ILE 82 H -0.01 -0.11 -0.33 -0.55 8.25 7.25 1rwuA15 ILE 82 HA -0.00 0.02 0.33 -0.75 4.18 3.77 1rwuA15 ILE 82 HB -0.02 -0.07 0.02 -0.04 1.89 1.77 1rwuA15 ILE 82 HG12 -0.04 -0.00 0.01 -0.04 1.49 1.42 1rwuA15 ILE 82 HG13 -0.01 -0.06 0.13 -0.04 1.21 1.22 1rwuA15 ILE 82 HG23 -0.04 0.01 -0.26 -0.04 0.93 0.60 1rwuA15 ILE 82 HD13 -0.01 0.00 -0.00 -0.04 0.88 0.82 1rwuA15 VAL 83 H 0.00 0.01 0.14 -0.55 8.24 7.85 1rwuA15 VAL 83 HA 0.03 0.11 0.46 -0.75 4.13 3.97 1rwuA15 VAL 83 HB 0.04 -0.12 0.21 -0.04 2.12 2.21 1rwuA15 VAL 83 HG13 0.11 0.01 -0.09 -0.04 0.97 0.96 1rwuA15 VAL 83 HG23 0.04 0.00 0.08 -0.04 0.95 1.03 1rwuA15 ARG 84 H 0.03 0.20 0.28 -0.55 8.46 8.42 1rwuA15 ARG 84 HA -0.01 0.11 0.95 -0.75 4.34 4.64 1rwuA15 ARG 84 HB2 0.03 -0.08 0.07 -0.04 1.90 1.88 1rwuA15 ARG 84 HB3 0.01 0.10 -0.15 -0.04 1.80 1.72 1rwuA15 ARG 84 HG2 0.02 0.20 0.01 -0.04 1.67 1.86 1rwuA15 ARG 84 HG3 0.05 -0.14 0.09 -0.04 1.67 1.63 1rwuA15 ARG 84 HD2 0.14 -0.04 -0.50 -0.04 3.22 2.78 1rwuA15 ARG 84 HD3 0.07 0.09 0.05 -0.04 3.22 3.40 1rwuA15 MET 85 H 0.06 0.31 0.29 -0.55 8.47 8.58 1rwuA15 MET 85 HA 0.08 0.08 0.67 -0.75 4.52 4.59 1rwuA15 MET 85 HB2 0.10 0.00 -0.37 -0.04 2.15 1.84 1rwuA15 MET 85 HB3 0.08 -0.11 -0.01 -0.04 2.03 1.94 1rwuA15 MET 85 HG2 0.02 -0.06 0.20 -0.04 2.63 2.75 1rwuA15 MET 85 HG3 0.06 0.03 0.06 -0.04 2.56 2.66 1rwuA15 MET 85 HE3 -0.02 -0.00 -0.07 -0.04 2.10 1.97 1rwuA15 VAL 86 H -0.04 0.23 0.20 -0.55 8.24 8.08 1rwuA15 VAL 86 HA 0.00 0.17 0.76 -0.75 4.13 4.30 1rwuA15 VAL 86 HB 0.07 0.06 -0.22 -0.04 2.12 1.99 1rwuA15 VAL 86 HG13 -0.83 0.00 -0.06 -0.04 0.97 0.05 1rwuA15 VAL 86 HG23 -0.11 -0.05 -0.11 -0.04 0.95 0.64 1rwuA15 LEU 87 H -0.10 0.04 -0.19 -0.55 8.37 7.56 1rwuA15 LEU 87 HA -0.12 -0.12 0.31 -0.75 4.35 3.67 1rwuA15 LEU 87 HB2 -0.30 0.21 -0.27 -0.04 1.64 1.23 1rwuA15 LEU 87 HB3 -0.21 0.02 0.10 -0.04 1.64 1.51 1rwuA15 LEU 87 HG -0.64 -0.14 -0.05 -0.04 1.64 0.77 1rwuA15 LEU 87 HD13 -0.98 0.02 -0.09 -0.04 0.93 -0.16 1rwuA15 LEU 87 HD23 -0.29 -0.02 0.09 -0.04 0.89 0.63