============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 4 1.000 28.330 30.089 28.879 -99.200 -91.000 TRP 12 1.040 32.431 23.145 18.945 -99.200 -91.000 TRP6 12 1.020 32.899 21.107 20.068 -99.200 -91.000 TYR 23 0.840 39.142 31.639 2.822 -99.200 -91.000 TYR 42 0.840 54.718 52.710 -1.814 -99.200 -91.000 HIS 45 0.900 56.011 56.653 5.304 -99.200 -91.000 TYR 50 0.840 63.328 61.474 -3.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rh5B1 LEU 11 HA 0.01 0.04 0.23 -0.75 4.35 3.88 1rh5B1 LEU 11 HB2 0.01 0.04 0.08 -0.04 1.64 1.72 1rh5B1 LEU 11 HB3 0.02 -0.08 0.08 -0.04 1.64 1.62 1rh5B1 LEU 11 HG 0.01 -0.00 -0.16 -0.04 1.64 1.45 1rh5B1 LEU 11 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1rh5B1 LEU 11 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 1rh5B1 LYS 12 H 0.04 0.08 0.19 -0.55 8.42 8.18 1rh5B1 LYS 12 HA 0.06 0.20 0.94 -0.75 4.32 4.76 1rh5B1 LYS 12 HB2 0.03 0.03 -0.06 -0.04 1.87 1.83 1rh5B1 LYS 12 HB3 0.03 0.03 -0.02 -0.04 1.79 1.78 1rh5B1 LYS 12 HG2 0.02 0.03 -0.00 -0.04 1.46 1.46 1rh5B1 LYS 12 HG3 0.03 -0.06 0.12 -0.04 1.46 1.50 1rh5B1 LYS 12 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1rh5B1 LYS 12 HD3 0.02 0.02 0.01 -0.04 1.68 1.68 1rh5B1 LYS 12 HE2 0.03 -0.03 0.09 -0.04 2.99 3.03 1rh5B1 LYS 12 HE3 0.03 0.02 -0.20 -0.04 2.99 2.80 1rh5B1 GLU 13 H 0.06 0.15 0.17 -0.55 8.60 8.43 1rh5B1 GLU 13 HA 0.04 0.12 0.45 -0.75 4.29 4.15 1rh5B1 GLU 13 HB2 0.08 0.05 0.05 -0.04 2.09 2.22 1rh5B1 GLU 13 HB3 0.05 0.04 0.10 -0.04 1.99 2.14 1rh5B1 GLU 13 HG2 0.03 0.01 0.07 -0.04 2.34 2.41 1rh5B1 GLU 13 HG3 0.04 -0.00 0.14 -0.04 2.34 2.48 1rh5B1 PHE 14 H 0.20 0.13 -0.36 -0.55 8.34 7.75 1rh5B1 PHE 14 HA 0.00 0.10 0.44 -0.75 4.62 4.41 1rh5B1 PHE 14 HB2 -0.00 0.05 0.01 -0.04 3.15 3.17 1rh5B1 PHE 14 HB3 -0.01 0.03 -0.02 -0.04 3.06 3.02 1rh5B1 PHE 14 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.16 1rh5B1 PHE 14 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.30 1rh5B1 PHE 14 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 1rh5B1 ILE 15 H 0.14 0.14 -0.18 -0.55 8.25 7.80 1rh5B1 ILE 15 HA -0.09 0.04 0.31 -0.75 4.18 3.68 1rh5B1 ILE 15 HB 0.02 0.13 0.09 -0.04 1.89 2.10 1rh5B1 ILE 15 HG12 0.03 0.04 0.08 -0.04 1.49 1.60 1rh5B1 ILE 15 HG13 0.07 -0.01 0.06 -0.04 1.21 1.29 1rh5B1 ILE 15 HG23 -0.03 0.00 0.03 -0.04 0.93 0.88 1rh5B1 ILE 15 HD13 0.14 -0.06 0.14 -0.04 0.88 1.05 1rh5B1 GLU 16 H -0.00 0.12 -1.03 -0.55 8.60 7.13 1rh5B1 GLU 16 HA 0.01 0.09 0.58 -0.75 4.29 4.22 1rh5B1 GLU 16 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 1rh5B1 GLU 16 HB3 0.01 0.23 0.21 -0.04 1.99 2.40 1rh5B1 GLU 16 HG2 0.02 -0.02 -0.00 -0.04 2.34 2.30 1rh5B1 GLU 16 HG3 0.01 -0.01 -0.33 -0.04 2.34 1.97 1rh5B1 GLU 17 H -0.04 0.52 0.18 -0.55 8.60 8.71 1rh5B1 GLU 17 HA -0.02 -0.00 0.39 -0.75 4.29 3.90 1rh5B1 GLU 17 HB2 -0.14 0.07 0.17 -0.04 2.09 2.15 1rh5B1 GLU 17 HB3 -0.06 -0.03 0.07 -0.04 1.99 1.93 1rh5B1 GLU 17 HG2 0.01 0.16 0.16 -0.04 2.34 2.63 1rh5B1 GLU 17 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 1rh5B1 CYS 18 H -0.22 0.45 -0.53 -0.55 8.50 7.66 1rh5B1 CYS 18 HA -0.14 0.01 0.38 -0.75 4.58 4.08 1rh5B1 CYS 18 HB2 -0.19 0.16 0.03 -0.04 2.97 2.93 1rh5B1 CYS 18 HB3 -0.19 -0.02 -0.04 -0.04 2.97 2.68 1rh5B1 ARG 19 H 0.02 0.38 -0.08 -0.55 8.46 8.22 1rh5B1 ARG 19 HA 0.60 -0.01 0.35 -0.75 4.34 4.53 1rh5B1 ARG 19 HB2 0.12 0.12 0.16 -0.04 1.90 2.26 1rh5B1 ARG 19 HB3 0.30 -0.05 0.05 -0.04 1.80 2.06 1rh5B1 ARG 19 HG2 0.19 -0.07 0.10 -0.04 1.67 1.85 1rh5B1 ARG 19 HG3 0.04 0.39 0.31 -0.04 1.67 2.37 1rh5B1 ARG 19 HD2 0.05 -0.01 0.02 -0.04 3.22 3.25 1rh5B1 ARG 19 HD3 0.09 -0.04 0.06 -0.04 3.22 3.29 1rh5B1 ARG 20 H 0.05 0.36 -0.44 -0.55 8.46 7.87 1rh5B1 ARG 20 HA 0.03 0.02 0.39 -0.75 4.34 4.02 1rh5B1 ARG 20 HB2 0.01 0.32 0.24 -0.04 1.90 2.43 1rh5B1 ARG 20 HB3 0.01 -0.04 0.01 -0.04 1.80 1.75 1rh5B1 ARG 20 HG2 0.02 0.03 -0.05 -0.04 1.67 1.63 1rh5B1 ARG 20 HG3 0.01 -0.05 0.00 -0.04 1.67 1.59 1rh5B1 ARG 20 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 1rh5B1 ARG 20 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1rh5B1 VAL 21 H 0.04 0.53 0.08 -0.55 8.24 8.33 1rh5B1 VAL 21 HA 0.03 0.01 0.45 -0.75 4.13 3.88 1rh5B1 VAL 21 HB 0.04 0.08 0.10 -0.04 2.12 2.30 1rh5B1 VAL 21 HG13 0.04 -0.01 -0.03 -0.04 0.97 0.92 1rh5B1 VAL 21 HG23 0.00 0.04 0.08 -0.04 0.95 1.03 1rh5B1 TRP 22 H 0.24 0.80 -0.21 -0.55 7.97 8.25 1rh5B1 TRP 22 HA -0.02 -0.03 0.36 -0.75 4.62 4.18 1rh5B1 TRP 22 HB2 -0.04 -0.04 -0.06 -0.04 3.23 3.05 1rh5B1 TRP 22 HB3 -0.03 0.07 0.13 -0.04 3.23 3.35 1rh5B1 TRP 22 HD1 -0.01 -0.02 0.09 -0.04 7.22 7.23 1rh5B1 TRP 22 HE1 -0.01 -0.03 0.02 -0.04 10.20 10.14 1rh5B1 TRP 22 HE3 -0.03 -0.02 0.04 -0.04 7.59 7.54 1rh5B1 TRP 22 HZ2 -0.01 -0.02 0.00 -0.04 7.44 7.37 1rh5B1 TRP 22 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.06 1rh5B1 TRP 22 HH2 -0.01 -0.02 -0.00 -0.04 7.19 7.12 1rh5B1 LEU 23 H 0.03 0.42 -0.54 -0.55 8.37 7.73 1rh5B1 LEU 23 HA -0.35 0.07 0.71 -0.75 4.35 4.02 1rh5B1 LEU 23 HB2 -0.17 -0.01 0.11 -0.04 1.64 1.53 1rh5B1 LEU 23 HB3 -0.06 0.20 0.17 -0.04 1.64 1.91 1rh5B1 LEU 23 HG -0.10 -0.02 -0.05 -0.04 1.64 1.43 1rh5B1 LEU 23 HD13 -0.20 -0.02 0.09 -0.04 0.93 0.77 1rh5B1 LEU 23 HD23 -0.07 -0.02 0.00 -0.04 0.89 0.76 1rh5B1 VAL 24 H -0.01 0.30 -0.22 -0.55 8.24 7.77 1rh5B1 VAL 24 HA -0.03 0.08 0.59 -0.75 4.13 4.01 1rh5B1 VAL 24 HB 0.01 0.06 0.16 -0.04 2.12 2.30 1rh5B1 VAL 24 HG13 -0.00 -0.03 0.14 -0.04 0.97 1.03 1rh5B1 VAL 24 HG23 -0.00 0.07 0.04 -0.04 0.95 1.02 1rh5B1 LEU 25 H -0.06 0.19 -0.87 -0.55 8.37 7.08 1rh5B1 LEU 25 HA 0.01 0.03 0.52 -0.75 4.35 4.16 1rh5B1 LEU 25 HB2 -0.05 0.12 0.10 -0.04 1.64 1.77 1rh5B1 LEU 25 HB3 0.02 -0.08 -0.04 -0.04 1.64 1.50 1rh5B1 LEU 25 HG 0.11 0.11 -0.02 -0.04 1.64 1.80 1rh5B1 LEU 25 HD13 0.25 0.01 0.04 -0.04 0.93 1.19 1rh5B1 LEU 25 HD23 0.07 -0.02 -0.06 -0.04 0.89 0.84 1rh5B1 LYS 26 H 0.00 0.22 0.18 -0.55 8.42 8.27 1rh5B1 LYS 26 HA -0.02 0.05 0.56 -0.75 4.32 4.16 1rh5B1 LYS 26 HB2 -0.01 0.04 0.07 -0.04 1.87 1.93 1rh5B1 LYS 26 HB3 0.00 -0.04 0.18 -0.04 1.79 1.90 1rh5B1 LYS 26 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.37 1rh5B1 LYS 26 HG3 0.00 0.05 -0.14 -0.04 1.46 1.34 1rh5B1 LYS 26 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 1rh5B1 LYS 26 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1rh5B1 LYS 26 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.96 1rh5B1 LYS 26 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.90 1rh5B1 LYS 27 H -0.01 0.15 0.18 -0.55 8.42 8.18 1rh5B1 LYS 27 HA 0.01 0.06 0.32 -0.75 4.32 3.97 1rh5B1 LYS 27 HB2 -0.01 0.02 0.16 -0.04 1.87 2.00 1rh5B1 LYS 27 HB3 -0.01 -0.04 -0.04 -0.04 1.79 1.66 1rh5B1 LYS 27 HG2 -0.00 0.03 0.06 -0.04 1.46 1.51 1rh5B1 LYS 27 HG3 0.00 0.02 0.06 -0.04 1.46 1.50 1rh5B1 LYS 27 HD2 -0.02 0.01 0.03 -0.04 1.69 1.68 1rh5B1 LYS 27 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 1rh5B1 LYS 27 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.92 1rh5B1 LYS 27 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1rh5B1 PRO 28 HA 0.04 0.04 0.54 -0.51 4.44 4.56 1rh5B1 PRO 28 HB2 0.11 -0.03 0.03 -0.04 2.28 2.35 1rh5B1 PRO 28 HB3 0.12 -0.01 0.03 -0.04 2.02 2.12 1rh5B1 PRO 28 HG2 0.10 0.03 0.06 -0.04 2.03 2.18 1rh5B1 PRO 28 HG3 0.06 0.10 0.05 -0.04 2.03 2.21 1rh5B1 PRO 28 HD2 0.03 0.07 0.19 -0.04 3.68 3.92 1rh5B1 PRO 28 HD3 0.04 0.17 0.18 -0.04 3.65 3.99 1rh5B1 THR 29 H 0.04 0.16 0.21 -0.55 8.28 8.13 1rh5B1 THR 29 HA 0.01 0.15 0.51 -0.75 4.39 4.32 1rh5B1 THR 29 HB 0.02 -0.13 0.10 -0.04 4.32 4.27 1rh5B1 THR 29 HG23 0.01 0.07 0.09 -0.04 1.22 1.35 1rh5B1 LYS 30 H 0.00 0.26 0.23 -0.55 8.42 8.36 1rh5B1 LYS 30 HA 0.03 0.07 0.32 -0.75 4.32 3.98 1rh5B1 LYS 30 HB2 -0.02 0.05 0.19 -0.04 1.87 2.04 1rh5B1 LYS 30 HB3 0.00 0.03 -0.02 -0.04 1.79 1.76 1rh5B1 LYS 30 HG2 -0.05 0.04 0.04 -0.04 1.46 1.45 1rh5B1 LYS 30 HG3 -0.04 -0.03 0.07 -0.04 1.46 1.43 1rh5B1 LYS 30 HD2 -0.22 0.02 0.03 -0.04 1.69 1.48 1rh5B1 LYS 30 HD3 -0.18 -0.04 0.03 -0.04 1.68 1.45 1rh5B1 LYS 30 HE2 -0.12 0.05 0.03 -0.04 2.99 2.90 1rh5B1 LYS 30 HE3 -0.06 -0.01 0.09 -0.04 2.99 2.97 1rh5B1 ASP 31 H 0.03 0.02 -0.50 -0.55 8.40 7.39 1rh5B1 ASP 31 HA 0.03 0.11 0.41 -0.75 4.63 4.43 1rh5B1 ASP 31 HB2 0.02 0.05 -0.04 -0.04 2.71 2.69 1rh5B1 ASP 31 HB3 0.02 0.06 0.06 -0.04 2.70 2.80 1rh5B1 GLU 32 H 0.05 0.16 -0.07 -0.55 8.60 8.20 1rh5B1 GLU 32 HA 0.03 0.07 0.48 -0.75 4.29 4.11 1rh5B1 GLU 32 HB2 0.02 0.01 0.12 -0.04 2.09 2.21 1rh5B1 GLU 32 HB3 0.05 0.01 0.20 -0.04 1.99 2.21 1rh5B1 GLU 32 HG2 0.04 0.02 -0.29 -0.04 2.34 2.08 1rh5B1 GLU 32 HG3 0.01 -0.08 -0.04 -0.04 2.34 2.19 1rh5B1 TYR 33 H 0.17 0.56 -0.12 -0.55 8.29 8.35 1rh5B1 TYR 33 HA 0.00 0.02 0.34 -0.75 4.56 4.17 1rh5B1 TYR 33 HB2 0.00 0.02 -0.04 -0.04 3.06 3.00 1rh5B1 TYR 33 HB3 0.00 0.06 0.10 -0.04 2.98 3.09 1rh5B1 TYR 33 HD2 0.00 0.01 -0.17 -0.04 7.15 6.96 1rh5B1 TYR 33 HE2 0.00 0.02 -0.04 -0.04 6.85 6.78 1rh5B1 LEU 34 H 0.20 0.54 -0.14 -0.55 8.37 8.42 1rh5B1 LEU 34 HA 0.12 -0.00 0.36 -0.75 4.35 4.08 1rh5B1 LEU 34 HB2 0.07 0.14 0.10 -0.04 1.64 1.90 1rh5B1 LEU 34 HB3 0.06 -0.04 0.04 -0.04 1.64 1.66 1rh5B1 LEU 34 HG 0.12 0.19 0.12 -0.04 1.64 2.04 1rh5B1 LEU 34 HD13 0.04 -0.01 0.01 -0.04 0.93 0.92 1rh5B1 LEU 34 HD23 0.18 -0.02 -0.01 -0.04 0.89 1.00 1rh5B1 ALA 35 H 0.03 0.27 -0.55 -0.55 8.40 7.61 1rh5B1 ALA 35 HA -0.00 0.01 0.42 -0.75 4.34 4.02 1rh5B1 ALA 35 HB3 -0.00 0.06 0.21 -0.04 1.41 1.64 1rh5B1 VAL 36 H -0.05 0.50 0.13 -0.55 8.24 8.27 1rh5B1 VAL 36 HA -0.05 -0.02 0.40 -0.75 4.13 3.70 1rh5B1 VAL 36 HB -0.16 0.09 0.10 -0.04 2.12 2.12 1rh5B1 VAL 36 HG13 -0.08 -0.01 0.01 -0.04 0.97 0.85 1rh5B1 VAL 36 HG23 -0.04 0.03 0.08 -0.04 0.95 0.98 1rh5B1 ALA 37 H -0.16 0.61 -0.37 -0.55 8.40 7.94 1rh5B1 ALA 37 HA -0.16 -0.02 0.45 -0.75 4.34 3.86 1rh5B1 ALA 37 HB3 -0.17 0.01 0.06 -0.04 1.41 1.27 1rh5B1 LYS 38 H -0.04 0.68 -0.04 -0.55 8.42 8.47 1rh5B1 LYS 38 HA -0.02 0.03 0.63 -0.75 4.32 4.21 1rh5B1 LYS 38 HB2 -0.01 0.13 0.21 -0.04 1.87 2.16 1rh5B1 LYS 38 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.75 1rh5B1 LYS 38 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 1rh5B1 LYS 38 HG3 0.01 -0.03 0.07 -0.04 1.46 1.47 1rh5B1 LYS 38 HD2 0.01 0.10 -0.05 -0.04 1.69 1.70 1rh5B1 LYS 38 HD3 0.01 -0.06 0.01 -0.04 1.68 1.59 1rh5B1 LYS 38 HE2 0.02 -0.03 0.00 -0.04 2.99 2.95 1rh5B1 LYS 38 HE3 0.04 -0.04 0.05 -0.04 2.99 2.99 1rh5B1 VAL 39 H -0.03 0.49 -0.04 -0.55 8.24 8.11 1rh5B1 VAL 39 HA -0.02 0.06 0.48 -0.75 4.13 3.90 1rh5B1 VAL 39 HB -0.02 0.07 0.08 -0.04 2.12 2.21 1rh5B1 VAL 39 HG13 -0.03 0.03 0.05 -0.04 0.97 0.97 1rh5B1 VAL 39 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.89 1rh5B1 THR 40 H -0.04 0.60 -0.04 -0.55 8.28 8.25 1rh5B1 THR 40 HA -0.02 0.03 0.44 -0.75 4.39 4.09 1rh5B1 THR 40 HB -0.03 -0.05 0.04 -0.04 4.32 4.24 1rh5B1 THR 40 HG23 -0.05 0.06 0.10 -0.04 1.22 1.29 1rh5B1 ALA 41 H -0.03 0.48 -0.05 -0.55 8.40 8.25 1rh5B1 ALA 41 HA -0.02 -0.03 0.35 -0.75 4.34 3.89 1rh5B1 ALA 41 HB3 -0.02 0.02 0.14 -0.04 1.41 1.52 1rh5B1 LEU 42 H -0.02 0.47 -0.42 -0.55 8.37 7.85 1rh5B1 LEU 42 HA -0.01 -0.02 0.39 -0.75 4.35 3.95 1rh5B1 LEU 42 HB2 -0.01 0.46 0.26 -0.04 1.64 2.30 1rh5B1 LEU 42 HB3 -0.01 0.03 0.13 -0.04 1.64 1.75 1rh5B1 LEU 42 HG -0.01 -0.06 -0.00 -0.04 1.64 1.52 1rh5B1 LEU 42 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.92 1rh5B1 LEU 42 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1rh5B1 GLY 43 H -0.01 0.53 -0.12 -0.55 8.43 8.28 1rh5B1 GLY 43 HA2 -0.01 -0.02 0.47 -0.51 4.01 3.94 1rh5B1 GLY 43 HA3 -0.01 0.08 0.38 -0.51 4.01 3.96 1rh5B1 ILE 44 H -0.01 0.64 0.01 -0.55 8.25 8.35 1rh5B1 ILE 44 HA -0.01 -0.03 0.38 -0.75 4.18 3.77 1rh5B1 ILE 44 HB -0.01 0.15 0.10 -0.04 1.89 2.09 1rh5B1 ILE 44 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.43 1rh5B1 ILE 44 HG13 -0.01 0.21 0.01 -0.04 1.21 1.37 1rh5B1 ILE 44 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1rh5B1 ILE 44 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 1rh5B1 SER 45 H -0.01 0.48 -0.47 -0.55 8.46 7.91 1rh5B1 SER 45 HA -0.02 -0.02 0.49 -0.75 4.49 4.19 1rh5B1 SER 45 HB2 -0.01 0.17 0.15 -0.04 3.95 4.22 1rh5B1 SER 45 HB3 -0.02 -0.09 0.08 -0.04 3.93 3.85 1rh5B1 LEU 46 H -0.01 0.41 0.04 -0.55 8.37 8.26 1rh5B1 LEU 46 HA -0.00 -0.01 0.42 -0.75 4.35 4.00 1rh5B1 LEU 46 HB2 -0.00 0.00 0.17 -0.04 1.64 1.77 1rh5B1 LEU 46 HB3 -0.00 0.15 0.33 -0.04 1.64 2.07 1rh5B1 LEU 46 HG 0.00 -0.01 -0.18 -0.04 1.64 1.41 1rh5B1 LEU 46 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 1rh5B1 LEU 46 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1rh5B1 LEU 47 H 0.00 0.59 0.01 -0.55 8.37 8.43 1rh5B1 LEU 47 HA 0.01 0.00 0.41 -0.75 4.35 4.01 1rh5B1 LEU 47 HB2 0.00 0.07 0.14 -0.04 1.64 1.81 1rh5B1 LEU 47 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 1rh5B1 LEU 47 HG -0.00 0.10 -0.00 -0.04 1.64 1.70 1rh5B1 LEU 47 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1rh5B1 LEU 47 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1rh5B1 GLY 48 H 0.01 0.70 -0.10 -0.55 8.43 8.49 1rh5B1 GLY 48 HA2 0.03 -0.05 0.35 -0.51 4.01 3.83 1rh5B1 GLY 48 HA3 0.01 0.10 0.36 -0.51 4.01 3.97 1rh5B1 ILE 49 H 0.00 1.04 0.01 -0.55 8.25 8.75 1rh5B1 ILE 49 HA -0.02 -0.03 0.44 -0.75 4.18 3.82 1rh5B1 ILE 49 HB -0.00 0.15 0.20 -0.04 1.89 2.19 1rh5B1 ILE 49 HG12 -0.08 -0.08 0.06 -0.04 1.49 1.35 1rh5B1 ILE 49 HG13 -0.04 0.07 0.14 -0.04 1.21 1.35 1rh5B1 ILE 49 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.76 1rh5B1 ILE 49 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.72 1rh5B1 ILE 50 H 0.03 0.59 -0.12 -0.55 8.25 8.20 1rh5B1 ILE 50 HA 0.05 -0.01 0.44 -0.75 4.18 3.91 1rh5B1 ILE 50 HB 0.03 0.18 0.27 -0.04 1.89 2.33 1rh5B1 ILE 50 HG12 0.02 -0.08 0.07 -0.04 1.49 1.47 1rh5B1 ILE 50 HG13 0.02 0.31 0.17 -0.04 1.21 1.66 1rh5B1 ILE 50 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.79 1rh5B1 ILE 50 HD13 0.01 -0.04 -0.01 -0.04 0.88 0.81 1rh5B1 GLY 51 H 0.05 0.71 0.06 -0.55 8.43 8.70 1rh5B1 GLY 51 HA2 0.05 -0.03 0.38 -0.51 4.01 3.90 1rh5B1 GLY 51 HA3 0.05 0.05 0.33 -0.51 4.01 3.93 1rh5B1 TYR 52 H 0.19 0.43 -0.59 -0.55 8.29 7.77 1rh5B1 TYR 52 HA 0.07 -0.03 0.66 -0.75 4.56 4.50 1rh5B1 TYR 52 HB2 0.02 0.08 0.13 -0.04 3.06 3.24 1rh5B1 TYR 52 HB3 0.02 0.22 0.25 -0.04 2.98 3.42 1rh5B1 TYR 52 HD2 0.02 0.04 -0.13 -0.04 7.15 7.04 1rh5B1 TYR 52 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.80 1rh5B1 ILE 53 H 0.20 0.67 0.18 -0.55 8.25 8.75 1rh5B1 ILE 53 HA 0.14 -0.03 0.42 -0.75 4.18 3.96 1rh5B1 ILE 53 HB 0.07 0.17 0.21 -0.04 1.89 2.30 1rh5B1 ILE 53 HG12 0.11 -0.08 0.09 -0.04 1.49 1.57 1rh5B1 ILE 53 HG13 0.12 0.40 0.18 -0.04 1.21 1.87 1rh5B1 ILE 53 HG23 0.05 -0.03 -0.00 -0.04 0.93 0.90 1rh5B1 ILE 53 HD13 0.04 -0.04 -0.01 -0.04 0.88 0.84 1rh5B1 ILE 54 H 0.07 0.18 -0.57 -0.55 8.25 7.38 1rh5B1 ILE 54 HA 0.02 0.15 0.87 -0.75 4.18 4.47 1rh5B1 ILE 54 HB 0.05 0.01 0.09 -0.04 1.89 2.01 1rh5B1 ILE 54 HG12 0.03 -0.01 -0.05 -0.04 1.49 1.42 1rh5B1 ILE 54 HG13 0.04 0.10 -0.09 -0.04 1.21 1.21 1rh5B1 ILE 54 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.80 1rh5B1 ILE 54 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 1rh5B1 HIS 55 H 0.10 0.48 0.05 -0.55 8.41 8.50 1rh5B1 HIS 55 HA -0.03 -0.02 0.38 -0.75 4.63 4.21 1rh5B1 HIS 55 HB2 -0.03 0.04 0.23 -0.04 3.26 3.47 1rh5B1 HIS 55 HB3 -0.09 0.02 0.32 -0.04 3.20 3.41 1rh5B1 HIS 55 HD2 -0.11 -0.01 -0.07 -0.04 6.97 6.74 1rh5B1 HIS 55 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.67 1rh5B1 VAL 56 H -0.18 0.42 0.08 -0.55 8.24 8.02 1rh5B1 VAL 56 HA -0.25 -0.03 0.39 -0.75 4.13 3.48 1rh5B1 VAL 56 HB -0.39 0.21 0.12 -0.04 2.12 2.03 1rh5B1 VAL 56 HG13 -0.17 -0.02 -0.14 -0.04 0.97 0.60 1rh5B1 VAL 56 HG23 -0.89 -0.02 0.08 -0.04 0.95 0.08 1rh5B1 PRO 57 HA 0.03 -0.00 0.50 -0.51 4.44 4.46 1rh5B1 PRO 57 HB2 0.02 -0.01 0.03 -0.04 2.28 2.27 1rh5B1 PRO 57 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 1rh5B1 PRO 57 HG2 -0.02 0.12 0.09 -0.04 2.03 2.18 1rh5B1 PRO 57 HG3 -0.00 0.25 0.16 -0.04 2.03 2.40 1rh5B1 PRO 57 HD2 -0.08 0.07 -0.57 -0.04 3.68 3.06 1rh5B1 PRO 57 HD3 -0.07 0.04 0.04 -0.04 3.65 3.62 1rh5B1 ALA 58 H -0.06 0.57 -0.17 -0.55 8.40 8.19 1rh5B1 ALA 58 HA -0.02 -0.03 0.46 -0.75 4.34 4.00 1rh5B1 ALA 58 HB3 -0.05 0.02 0.12 -0.04 1.41 1.46 1rh5B1 THR 59 H -0.21 0.65 -0.10 -0.55 8.28 8.07 1rh5B1 THR 59 HA -0.13 -0.02 0.42 -0.75 4.39 3.91 1rh5B1 THR 59 HB -0.16 0.06 0.11 -0.04 4.32 4.29 1rh5B1 THR 59 HG23 -0.09 -0.03 -0.04 -0.04 1.22 1.02 1rh5B1 TYR 60 H 0.04 0.66 0.01 -0.55 8.29 8.45 1rh5B1 TYR 60 HA -0.06 -0.01 0.37 -0.75 4.56 4.11 1rh5B1 TYR 60 HB2 -0.07 0.02 0.13 -0.04 3.06 3.11 1rh5B1 TYR 60 HB3 -0.06 0.18 0.23 -0.04 2.98 3.29 1rh5B1 TYR 60 HD2 -0.03 0.01 0.03 -0.04 7.15 7.12 1rh5B1 TYR 60 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.77 1rh5B1 ILE 61 H 0.02 0.52 -0.23 -0.55 8.25 8.00 1rh5B1 ILE 61 HA -0.23 -0.02 0.41 -0.75 4.18 3.60 1rh5B1 ILE 61 HB -0.04 0.07 0.23 -0.04 1.89 2.11 1rh5B1 ILE 61 HG12 0.02 -0.09 0.05 -0.04 1.49 1.43 1rh5B1 ILE 61 HG13 0.07 0.47 0.22 -0.04 1.21 1.93 1rh5B1 ILE 61 HG23 -0.05 -0.02 -0.07 -0.04 0.93 0.75 1rh5B1 ILE 61 HD13 0.02 -0.04 -0.03 -0.04 0.88 0.79 1rh5B1 LYS 62 H -0.06 0.60 0.14 -0.55 8.42 8.55 1rh5B1 LYS 62 HA -0.05 -0.06 0.38 -0.75 4.32 3.84 1rh5B1 LYS 62 HB2 -0.05 0.08 0.13 -0.04 1.87 1.98 1rh5B1 LYS 62 HB3 -0.04 -0.06 0.07 -0.04 1.79 1.72 1rh5B1 LYS 62 HG2 -0.03 -0.09 0.09 -0.04 1.46 1.38 1rh5B1 LYS 62 HG3 -0.04 0.30 0.25 -0.04 1.46 1.93 1rh5B1 LYS 62 HD2 -0.04 -0.07 -0.09 -0.04 1.69 1.45 1rh5B1 LYS 62 HD3 -0.07 -0.02 -0.12 -0.04 1.68 1.43 1rh5B1 LYS 62 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1rh5B1 LYS 62 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 1rh5B1 GLY 63 H -0.08 0.48 -0.59 -0.55 8.43 7.70 1rh5B1 GLY 63 HA2 -0.05 0.02 0.54 -0.51 4.01 4.01 1rh5B1 GLY 63 HA3 -0.06 0.02 0.27 -0.51 4.01 3.73 1rh5B1 ILE 64 H -0.21 0.52 0.26 -0.55 8.25 8.27 1rh5B1 ILE 64 HA -0.15 0.00 0.47 -0.75 4.18 3.75 1rh5B1 ILE 64 HB -0.54 0.19 0.19 -0.04 1.89 1.69 1rh5B1 ILE 64 HG12 -0.16 -0.02 0.03 -0.04 1.49 1.31 1rh5B1 ILE 64 HG13 -0.22 -0.01 0.07 -0.04 1.21 1.00 1rh5B1 ILE 64 HG23 -0.20 -0.03 -0.08 -0.04 0.93 0.57 1rh5B1 ILE 64 HD13 -0.38 -0.03 -0.01 -0.04 0.88 0.42 1rh5B1 LEU 65 H -0.11 0.58 -0.08 -0.55 8.37 8.21 1rh5B1 LEU 65 HA -0.06 0.01 0.43 -0.75 4.35 3.97 1rh5B1 LEU 65 HB2 -0.06 0.08 -0.00 -0.04 1.64 1.62 1rh5B1 LEU 65 HB3 -0.04 -0.05 -0.04 -0.04 1.64 1.46 1rh5B1 LEU 65 HG -0.08 0.00 -0.04 -0.04 1.64 1.49 1rh5B1 LEU 65 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.78 1rh5B1 LEU 65 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 1rh5B1 LYS 66 H -0.06 0.38 -0.29 -0.55 8.42 7.89 1rh5B1 LYS 66 HA -0.03 -0.02 0.21 -0.75 4.32 3.72 1rh5B1 LYS 66 HB2 -0.03 0.25 0.22 -0.04 1.87 2.26 1rh5B1 LYS 66 HB3 -0.04 0.07 0.18 -0.04 1.79 1.96 1rh5B1 LYS 66 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.44 1rh5B1 LYS 66 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.39 1rh5B1 LYS 66 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 1rh5B1 LYS 66 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.57 1rh5B1 LYS 66 HE2 -0.03 0.12 -0.07 -0.04 2.99 2.97 1rh5B1 LYS 66 HE3 -0.02 -0.08 -0.03 -0.04 2.99 2.82