============================================================================= 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. HIS 14 0.900 -11.384 -2.600 1.755 -99.200 -91.000 TRP 29 1.040 -2.685 -1.134 -3.219 -99.200 -91.000 TRP6 29 1.020 -0.696 -2.155 -3.934 -99.200 -91.000 TYR 43 0.840 -0.708 2.567 -2.471 -99.200 -91.000 TYR 47 0.840 10.669 -9.846 -0.055 -99.200 -91.000 TRP 55 1.040 9.482 -4.971 7.279 -99.200 -91.000 TRP6 55 1.020 7.399 -5.864 6.666 -99.200 -91.000 PHE 68 1.000 5.171 -6.041 -7.357 -99.200 -91.000 PHE 81 1.000 3.987 -11.423 0.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5yA4 GLY 1 HA2 -0.00 -0.04 0.18 -0.51 4.01 3.64 1x5yA4 GLY 1 HA3 -0.00 -0.08 0.19 -0.51 4.01 3.61 1x5yA4 SER 2 H -0.00 0.09 0.09 -0.55 8.46 8.09 1x5yA4 SER 2 HA -0.00 0.11 0.70 -0.75 4.49 4.54 1x5yA4 SER 2 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.96 1x5yA4 SER 2 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.99 1x5yA4 SER 3 H -0.00 0.27 0.21 -0.55 8.46 8.39 1x5yA4 SER 3 HA -0.00 0.10 0.74 -0.75 4.49 4.58 1x5yA4 SER 3 HB2 -0.00 -0.06 0.00 -0.04 3.95 3.85 1x5yA4 SER 3 HB3 -0.00 0.10 -0.23 -0.04 3.93 3.76 1x5yA4 GLY 4 H -0.00 0.11 0.03 -0.55 8.43 8.02 1x5yA4 GLY 4 HA2 -0.00 -0.04 0.36 -0.51 4.01 3.82 1x5yA4 GLY 4 HA3 -0.00 0.22 0.84 -0.51 4.01 4.56 1x5yA4 SER 5 H -0.00 0.18 0.06 -0.55 8.46 8.14 1x5yA4 SER 5 HA -0.01 0.24 0.98 -0.75 4.49 4.95 1x5yA4 SER 5 HB2 -0.00 -0.01 -0.08 -0.04 3.95 3.81 1x5yA4 SER 5 HB3 -0.00 -0.03 0.17 -0.04 3.93 4.03 1x5yA4 SER 6 H -0.01 0.33 0.10 -0.55 8.46 8.33 1x5yA4 SER 6 HA -0.01 0.15 0.63 -0.75 4.49 4.51 1x5yA4 SER 6 HB2 -0.01 0.00 0.07 -0.04 3.95 3.97 1x5yA4 SER 6 HB3 -0.01 -0.03 -0.25 -0.04 3.93 3.61 1x5yA4 GLY 7 H -0.01 0.17 -0.05 -0.55 8.43 7.99 1x5yA4 GLY 7 HA2 -0.02 0.11 0.57 -0.51 4.01 4.16 1x5yA4 GLY 7 HA3 -0.02 0.08 0.35 -0.51 4.01 3.90 1x5yA4 PRO 8 HA -0.04 -0.04 0.51 -0.51 4.44 4.35 1x5yA4 PRO 8 HB2 -0.05 0.13 -0.20 -0.04 2.28 2.12 1x5yA4 PRO 8 HB3 -0.05 -0.08 -0.18 -0.04 2.02 1.67 1x5yA4 PRO 8 HG2 -0.04 0.00 0.10 -0.04 2.03 2.05 1x5yA4 PRO 8 HG3 -0.04 0.10 0.04 -0.04 2.03 2.09 1x5yA4 PRO 8 HD2 -0.03 0.07 0.15 -0.04 3.68 3.83 1x5yA4 PRO 8 HD3 -0.03 0.12 0.17 -0.04 3.65 3.87 1x5yA4 THR 9 H -0.05 0.02 0.11 -0.55 8.28 7.81 1x5yA4 THR 9 HA -0.02 0.18 0.40 -0.75 4.39 4.21 1x5yA4 THR 9 HB -0.01 -0.04 0.07 -0.04 4.32 4.30 1x5yA4 THR 9 HG23 -0.04 -0.01 0.05 -0.04 1.22 1.19 1x5yA4 SER 10 H 0.01 0.13 0.21 -0.55 8.46 8.27 1x5yA4 SER 10 HA 0.00 0.05 0.49 -0.75 4.49 4.28 1x5yA4 SER 10 HB2 0.03 -0.23 0.27 -0.04 3.95 3.98 1x5yA4 SER 10 HB3 0.04 0.13 0.07 -0.04 3.93 4.13 1x5yA4 ALA 11 H 0.00 0.00 0.22 -0.55 8.40 8.08 1x5yA4 ALA 11 HA 0.02 0.02 0.39 -0.75 4.34 4.02 1x5yA4 ALA 11 HB3 -0.02 0.07 0.15 -0.04 1.41 1.57 1x5yA4 PRO 12 HA 0.04 0.21 0.54 -0.51 4.44 4.73 1x5yA4 PRO 12 HB2 -0.42 -0.02 -0.04 -0.04 2.28 1.76 1x5yA4 PRO 12 HB3 -0.92 0.04 0.02 -0.04 2.02 1.11 1x5yA4 PRO 12 HG2 -0.22 0.03 0.10 -0.04 2.03 1.90 1x5yA4 PRO 12 HG3 -0.14 -0.13 -0.20 -0.04 2.03 1.52 1x5yA4 PRO 12 HD2 -0.04 0.30 0.31 -0.04 3.68 4.22 1x5yA4 PRO 12 HD3 0.07 -0.06 0.26 -0.04 3.65 3.87 1x5yA4 GLN 13 H 0.09 0.42 0.25 -0.55 8.47 8.69 1x5yA4 GLN 13 HA 0.04 0.16 0.76 -0.75 4.36 4.56 1x5yA4 GLN 13 HB2 0.14 -0.05 0.02 -0.04 2.15 2.23 1x5yA4 GLN 13 HB3 0.05 0.07 -0.02 -0.04 2.02 2.08 1x5yA4 GLN 13 HG2 0.09 0.15 -0.28 -0.04 2.40 2.32 1x5yA4 GLN 13 HG3 0.16 0.06 -0.08 -0.04 2.39 2.48 1x5yA4 GLN 13 HE21 0.10 0.13 -0.10 -0.04 6.97 7.07 1x5yA4 GLN 13 HE22 0.09 -0.07 -0.06 -0.04 7.69 7.61 1x5yA4 HIS 14 H -0.04 0.16 0.16 -0.55 8.41 8.15 1x5yA4 HIS 14 HA 0.05 0.03 0.32 -0.75 4.63 4.27 1x5yA4 HIS 14 HB2 0.07 0.18 -0.12 -0.04 3.26 3.35 1x5yA4 HIS 14 HB3 0.05 0.03 0.19 -0.04 3.20 3.42 1x5yA4 HIS 14 HD2 0.04 -0.01 -0.17 -0.04 6.97 6.79 1x5yA4 HIS 14 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 1x5yA4 LEU 15 H 0.09 0.05 -0.11 -0.55 8.37 7.86 1x5yA4 LEU 15 HA 0.21 0.38 0.81 -0.75 4.35 4.99 1x5yA4 LEU 15 HB2 0.17 -0.07 -0.12 -0.04 1.64 1.58 1x5yA4 LEU 15 HB3 0.09 0.09 0.08 -0.04 1.64 1.85 1x5yA4 LEU 15 HG 0.18 -0.00 -0.34 -0.04 1.64 1.44 1x5yA4 LEU 15 HD13 0.39 -0.03 -0.26 -0.04 0.93 0.99 1x5yA4 LEU 15 HD23 0.09 -0.02 -0.11 -0.04 0.89 0.81 1x5yA4 THR 16 H 0.12 0.57 0.35 -0.55 8.28 8.77 1x5yA4 THR 16 HA 0.10 0.13 0.78 -0.75 4.39 4.65 1x5yA4 THR 16 HB 0.06 0.01 0.02 -0.04 4.32 4.36 1x5yA4 THR 16 HG23 0.05 -0.01 -0.27 -0.04 1.22 0.96 1x5yA4 VAL 17 H 0.08 0.17 0.15 -0.55 8.24 8.09 1x5yA4 VAL 17 HA 0.07 0.24 0.97 -0.75 4.13 4.64 1x5yA4 VAL 17 HB 0.09 -0.01 0.17 -0.04 2.12 2.33 1x5yA4 VAL 17 HG13 0.08 -0.03 -0.13 -0.04 0.97 0.85 1x5yA4 VAL 17 HG23 0.21 0.01 -0.01 -0.04 0.95 1.12 1x5yA4 GLU 18 H 0.01 0.20 0.06 -0.55 8.60 8.33 1x5yA4 GLU 18 HA 0.01 0.13 0.52 -0.75 4.29 4.19 1x5yA4 GLU 18 HB2 -0.03 -0.08 0.01 -0.04 2.09 1.95 1x5yA4 GLU 18 HB3 -0.02 0.00 -0.02 -0.04 1.99 1.91 1x5yA4 GLU 18 HG2 -0.01 0.03 -0.12 -0.04 2.34 2.20 1x5yA4 GLU 18 HG3 -0.04 0.02 -0.09 -0.04 2.34 2.19 1x5yA4 ASP 19 H -0.01 0.17 0.16 -0.55 8.40 8.16 1x5yA4 ASP 19 HA 0.00 0.25 0.73 -0.75 4.63 4.86 1x5yA4 ASP 19 HB2 -0.02 0.04 -0.22 -0.04 2.71 2.47 1x5yA4 ASP 19 HB3 -0.03 -0.08 -0.10 -0.04 2.70 2.45 1x5yA4 VAL 20 H 0.00 0.31 0.20 -0.55 8.24 8.20 1x5yA4 VAL 20 HA 0.01 0.02 0.99 -0.75 4.13 4.39 1x5yA4 VAL 20 HB 0.03 0.08 0.13 -0.04 2.12 2.33 1x5yA4 VAL 20 HG13 0.05 0.07 0.06 -0.04 0.97 1.11 1x5yA4 VAL 20 HG23 0.07 0.05 -0.15 -0.04 0.95 0.88 1x5yA4 THR 21 H -0.01 0.65 0.27 -0.55 8.28 8.65 1x5yA4 THR 21 HA -0.01 0.18 0.78 -0.75 4.39 4.59 1x5yA4 THR 21 HB -0.03 -0.23 0.11 -0.04 4.32 4.13 1x5yA4 THR 21 HG23 -0.02 0.01 0.06 -0.04 1.22 1.22 1x5yA4 ASP 22 H -0.01 0.08 0.14 -0.55 8.40 8.05 1x5yA4 ASP 22 HA 0.00 0.14 0.61 -0.75 4.63 4.63 1x5yA4 ASP 22 HB2 -0.01 -0.04 0.11 -0.04 2.71 2.73 1x5yA4 ASP 22 HB3 -0.00 0.09 0.07 -0.04 2.70 2.81 1x5yA4 THR 23 H -0.02 -0.02 0.11 -0.55 8.28 7.80 1x5yA4 THR 23 HA -0.01 0.46 0.82 -0.75 4.39 4.91 1x5yA4 THR 23 HB -0.01 -0.16 0.24 -0.04 4.32 4.34 1x5yA4 THR 23 HG23 -0.00 0.05 -0.15 -0.04 1.22 1.08 1x5yA4 THR 24 H -0.02 -0.01 -0.13 -0.55 8.28 7.56 1x5yA4 THR 24 HA -0.08 0.36 0.66 -0.75 4.39 4.58 1x5yA4 THR 24 HB -0.10 0.08 0.05 -0.04 4.32 4.31 1x5yA4 THR 24 HG23 -0.07 0.04 -0.13 -0.04 1.22 1.03 1x5yA4 THR 25 H -0.15 0.55 0.27 -0.55 8.28 8.41 1x5yA4 THR 25 HA -0.05 -0.01 0.68 -0.75 4.39 4.26 1x5yA4 THR 25 HB -0.23 -0.03 -0.13 -0.04 4.32 3.90 1x5yA4 THR 25 HG23 0.01 0.07 0.09 -0.04 1.22 1.34 1x5yA4 THR 26 H -0.06 0.69 0.37 -0.55 8.28 8.73 1x5yA4 THR 26 HA -0.13 0.27 1.15 -0.75 4.39 4.93 1x5yA4 THR 26 HB -0.05 -0.21 0.19 -0.04 4.32 4.20 1x5yA4 THR 26 HG23 -0.08 0.02 0.01 -0.04 1.22 1.13 1x5yA4 LEU 27 H -0.07 0.46 0.42 -0.55 8.37 8.63 1x5yA4 LEU 27 HA 0.03 0.27 1.03 -0.75 4.35 4.93 1x5yA4 LEU 27 HB2 0.15 -0.06 0.00 -0.04 1.64 1.70 1x5yA4 LEU 27 HB3 0.22 0.03 -0.04 -0.04 1.64 1.81 1x5yA4 LEU 27 HG -0.16 -0.07 -0.69 -0.04 1.64 0.68 1x5yA4 LEU 27 HD13 -0.13 -0.01 -0.25 -0.04 0.93 0.50 1x5yA4 LEU 27 HD23 0.12 0.03 -0.12 -0.04 0.89 0.88 1x5yA4 LYS 28 H 0.07 0.47 0.29 -0.55 8.42 8.70 1x5yA4 LYS 28 HA -0.30 0.19 1.00 -0.75 4.32 4.47 1x5yA4 LYS 28 HB2 -0.05 -0.14 -0.06 -0.04 1.87 1.57 1x5yA4 LYS 28 HB3 -0.05 0.07 0.10 -0.04 1.79 1.86 1x5yA4 LYS 28 HG2 -0.24 0.19 0.24 -0.04 1.46 1.60 1x5yA4 LYS 28 HG3 -0.13 -0.09 0.01 -0.04 1.46 1.21 1x5yA4 LYS 28 HD2 -0.07 -0.07 -0.00 -0.04 1.69 1.50 1x5yA4 LYS 28 HD3 -0.09 0.07 0.02 -0.04 1.68 1.64 1x5yA4 LYS 28 HE2 -0.16 0.00 0.00 -0.04 2.99 2.79 1x5yA4 LYS 28 HE3 -0.10 -0.06 -0.01 -0.04 2.99 2.78 1x5yA4 TRP 29 H -0.61 0.49 0.14 -0.55 7.97 7.44 1x5yA4 TRP 29 HA -0.00 0.40 0.67 -0.75 4.62 4.93 1x5yA4 TRP 29 HB2 -0.13 0.00 -0.02 -0.04 3.23 3.04 1x5yA4 TRP 29 HB3 -0.10 -0.11 -0.20 -0.04 3.23 2.78 1x5yA4 TRP 29 HD1 -0.30 0.17 -0.46 -0.04 7.22 6.60 1x5yA4 TRP 29 HE1 -0.40 0.06 -0.24 -0.04 10.20 9.58 1x5yA4 TRP 29 HE3 -0.06 -0.03 -0.31 -0.04 7.59 7.15 1x5yA4 TRP 29 HZ2 0.11 0.14 -0.16 -0.04 7.44 7.49 1x5yA4 TRP 29 HZ3 0.04 -0.05 -0.33 -0.04 7.13 6.75 1x5yA4 TRP 29 HH2 0.03 0.01 -0.26 -0.04 7.19 6.92 1x5yA4 ARG 30 H 0.33 0.51 0.29 -0.55 8.46 9.04 1x5yA4 ARG 30 HA 0.07 0.19 1.06 -0.75 4.34 4.90 1x5yA4 ARG 30 HB2 0.16 0.02 -0.01 -0.04 1.90 2.03 1x5yA4 ARG 30 HB3 0.05 0.09 0.03 -0.04 1.80 1.93 1x5yA4 ARG 30 HG2 -0.03 0.10 -0.05 -0.04 1.67 1.65 1x5yA4 ARG 30 HG3 -0.01 -0.02 -0.10 -0.04 1.67 1.50 1x5yA4 ARG 30 HD2 -0.10 0.03 0.03 -0.04 3.22 3.14 1x5yA4 ARG 30 HD3 -0.17 -0.04 -0.00 -0.04 3.22 2.96 1x5yA4 PRO 31 HA 0.32 0.11 0.52 -0.51 4.44 4.88 1x5yA4 PRO 31 HB2 0.12 0.12 0.03 -0.04 2.28 2.51 1x5yA4 PRO 31 HB3 0.20 0.01 0.08 -0.04 2.02 2.26 1x5yA4 PRO 31 HG2 0.06 0.03 0.07 -0.04 2.03 2.14 1x5yA4 PRO 31 HG3 0.07 0.01 0.08 -0.04 2.03 2.15 1x5yA4 PRO 31 HD2 0.04 0.07 0.22 -0.04 3.68 3.97 1x5yA4 PRO 31 HD3 0.05 0.14 0.25 -0.04 3.65 4.05 1x5yA4 PRO 32 HA 0.09 0.15 0.47 -0.51 4.44 4.64 1x5yA4 PRO 32 HB2 0.05 -0.27 0.01 -0.04 2.28 2.03 1x5yA4 PRO 32 HB3 0.08 0.41 0.07 -0.04 2.02 2.54 1x5yA4 PRO 32 HG2 0.06 -0.08 -0.07 -0.04 2.03 1.90 1x5yA4 PRO 32 HG3 0.10 0.21 -0.01 -0.04 2.03 2.28 1x5yA4 PRO 32 HD2 0.16 0.05 0.14 -0.04 3.68 3.98 1x5yA4 PRO 32 HD3 0.34 0.15 0.17 -0.04 3.65 4.27 1x5yA4 ASP 33 H 0.05 0.04 0.18 -0.55 8.40 8.12 1x5yA4 ASP 33 HA 0.04 0.28 0.92 -0.75 4.63 5.11 1x5yA4 ASP 33 HB2 0.04 0.05 0.02 -0.04 2.71 2.78 1x5yA4 ASP 33 HB3 0.03 -0.02 0.03 -0.04 2.70 2.70 1x5yA4 ARG 34 H 0.03 -0.01 0.09 -0.55 8.46 8.02 1x5yA4 ARG 34 HA 0.01 0.22 0.93 -0.75 4.34 4.75 1x5yA4 ARG 34 HB2 0.01 -0.06 0.23 -0.04 1.90 2.04 1x5yA4 ARG 34 HB3 0.01 0.07 0.11 -0.04 1.80 1.95 1x5yA4 ARG 34 HG2 0.01 0.04 -0.14 -0.04 1.67 1.54 1x5yA4 ARG 34 HG3 0.01 0.01 0.00 -0.04 1.67 1.65 1x5yA4 ARG 34 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 1x5yA4 ARG 34 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 1x5yA4 ILE 35 H 0.01 0.19 -0.10 -0.55 8.25 7.80 1x5yA4 ILE 35 HA -0.00 0.16 0.89 -0.75 4.18 4.48 1x5yA4 ILE 35 HB 0.01 -0.03 0.08 -0.04 1.89 1.92 1x5yA4 ILE 35 HG12 0.02 -0.02 -0.32 -0.04 1.49 1.13 1x5yA4 ILE 35 HG13 0.03 0.04 -0.40 -0.04 1.21 0.85 1x5yA4 ILE 35 HG23 0.00 0.03 -0.12 -0.04 0.93 0.80 1x5yA4 ILE 35 HD13 0.04 0.01 -0.04 -0.04 0.88 0.85 1x5yA4 GLY 36 H 0.01 0.03 0.12 -0.55 8.43 8.04 1x5yA4 GLY 36 HA2 0.00 0.01 0.32 -0.51 4.01 3.82 1x5yA4 GLY 36 HA3 -0.00 0.12 0.50 -0.51 4.01 4.12 1x5yA4 ALA 37 H -0.00 0.09 0.16 -0.55 8.40 8.10 1x5yA4 ALA 37 HA -0.00 0.06 0.45 -0.75 4.34 4.09 1x5yA4 ALA 37 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 1x5yA4 GLY 38 H -0.00 0.11 0.08 -0.55 8.43 8.07 1x5yA4 GLY 38 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.86 1x5yA4 GLY 38 HA3 -0.01 0.18 0.74 -0.51 4.01 4.41 1x5yA4 GLY 39 H -0.01 0.30 -0.55 -0.55 8.43 7.63 1x5yA4 GLY 39 HA2 -0.00 -0.00 0.25 -0.51 4.01 3.74 1x5yA4 GLY 39 HA3 -0.00 0.13 0.49 -0.51 4.01 4.11 1x5yA4 ILE 40 H -0.01 0.12 0.13 -0.55 8.25 7.94 1x5yA4 ILE 40 HA -0.07 0.11 0.85 -0.75 4.18 4.31 1x5yA4 ILE 40 HB -0.07 -0.05 0.04 -0.04 1.89 1.77 1x5yA4 ILE 40 HG12 -0.27 -0.02 0.04 -0.04 1.49 1.20 1x5yA4 ILE 40 HG13 -0.20 0.18 0.20 -0.04 1.21 1.35 1x5yA4 ILE 40 HG23 0.00 0.00 0.01 -0.04 0.93 0.90 1x5yA4 ILE 40 HD13 -0.45 -0.02 -0.01 -0.04 0.88 0.36 1x5yA4 ASP 41 H -0.09 0.25 0.22 -0.55 8.40 8.24 1x5yA4 ASP 41 HA -0.02 0.10 0.47 -0.75 4.63 4.42 1x5yA4 ASP 41 HB2 -0.07 -0.02 -0.07 -0.04 2.71 2.52 1x5yA4 ASP 41 HB3 -0.04 0.01 -0.16 -0.04 2.70 2.47 1x5yA4 GLY 42 H -0.15 0.24 0.06 -0.55 8.43 8.03 1x5yA4 GLY 42 HA2 0.07 0.11 0.26 -0.51 4.01 3.94 1x5yA4 GLY 42 HA3 0.04 0.23 0.47 -0.51 4.01 4.25 1x5yA4 TYR 43 H 0.15 0.31 0.19 -0.55 8.29 8.38 1x5yA4 TYR 43 HA -0.16 0.11 0.89 -0.75 4.56 4.65 1x5yA4 TYR 43 HB2 0.13 0.03 -0.11 -0.04 3.06 3.06 1x5yA4 TYR 43 HB3 -0.73 -0.05 -0.24 -0.04 2.98 1.92 1x5yA4 TYR 43 HD2 -0.04 -0.05 -0.53 -0.04 7.15 6.48 1x5yA4 TYR 43 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.70 1x5yA4 LEU 44 H -0.07 1.07 0.41 -0.55 8.37 9.23 1x5yA4 LEU 44 HA -0.07 0.16 0.91 -0.75 4.35 4.60 1x5yA4 LEU 44 HB2 -0.07 0.05 0.13 -0.04 1.64 1.70 1x5yA4 LEU 44 HB3 -0.05 0.01 -0.08 -0.04 1.64 1.48 1x5yA4 LEU 44 HG -0.05 -0.07 -0.13 -0.04 1.64 1.35 1x5yA4 LEU 44 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.79 1x5yA4 LEU 44 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.65 1x5yA4 VAL 45 H -0.10 0.21 0.19 -0.55 8.24 7.98 1x5yA4 VAL 45 HA 0.02 0.34 1.00 -0.75 4.13 4.74 1x5yA4 VAL 45 HB -0.08 -0.08 0.06 -0.04 2.12 1.98 1x5yA4 VAL 45 HG13 0.25 0.01 -0.19 -0.04 0.97 1.00 1x5yA4 VAL 45 HG23 0.05 0.02 -0.24 -0.04 0.95 0.74 1x5yA4 GLU 46 H 0.21 0.65 0.31 -0.55 8.60 9.22 1x5yA4 GLU 46 HA 0.31 0.09 1.02 -0.75 4.29 4.95 1x5yA4 GLU 46 HB2 0.18 -0.03 -0.09 -0.04 2.09 2.11 1x5yA4 GLU 46 HB3 0.27 0.05 -0.31 -0.04 1.99 1.96 1x5yA4 GLU 46 HG2 0.09 0.10 -0.35 -0.04 2.34 2.14 1x5yA4 GLU 46 HG3 0.03 -0.02 -0.50 -0.04 2.34 1.80 1x5yA4 TYR 47 H 0.16 0.56 0.28 -0.55 8.29 8.75 1x5yA4 TYR 47 HA 0.30 0.44 1.14 -0.75 4.56 5.68 1x5yA4 TYR 47 HB2 0.11 -0.02 -0.12 -0.04 3.06 2.99 1x5yA4 TYR 47 HB3 0.55 -0.07 -0.14 -0.04 2.98 3.28 1x5yA4 TYR 47 HD2 0.12 -0.09 -0.13 -0.04 7.15 7.01 1x5yA4 TYR 47 HE2 0.08 0.05 -0.20 -0.04 6.85 6.74 1x5yA4 CYS 48 H -0.64 0.43 0.25 -0.55 8.50 8.00 1x5yA4 CYS 48 HA -0.56 0.20 1.03 -0.75 4.58 4.50 1x5yA4 CYS 48 HB2 -2.67 -0.05 -0.22 -0.04 2.97 -0.02 1x5yA4 CYS 48 HB3 -1.93 -0.02 0.04 -0.04 2.97 1.02 1x5yA4 LEU 49 H -0.22 0.17 0.11 -0.55 8.37 7.89 1x5yA4 LEU 49 HA -0.12 0.06 0.48 -0.75 4.35 4.02 1x5yA4 LEU 49 HB2 -0.08 -0.05 0.11 -0.04 1.64 1.58 1x5yA4 LEU 49 HB3 -0.05 0.09 -0.01 -0.04 1.64 1.63 1x5yA4 LEU 49 HG 0.09 -0.05 -0.04 -0.04 1.64 1.60 1x5yA4 LEU 49 HD13 0.05 0.01 0.02 -0.04 0.93 0.97 1x5yA4 LEU 49 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 1x5yA4 GLU 50 H -0.12 0.60 0.37 -0.55 8.60 8.91 1x5yA4 GLU 50 HA -0.13 -0.02 0.43 -0.75 4.29 3.82 1x5yA4 GLU 50 HB2 -0.09 0.03 0.24 -0.04 2.09 2.23 1x5yA4 GLU 50 HB3 -0.07 -0.11 0.32 -0.04 1.99 2.09 1x5yA4 GLU 50 HG2 -0.05 -0.04 0.03 -0.04 2.34 2.24 1x5yA4 GLU 50 HG3 -0.05 -0.00 -0.26 -0.04 2.34 1.98 1x5yA4 GLY 51 H -0.10 0.17 0.20 -0.55 8.43 8.16 1x5yA4 GLY 51 HA2 -0.05 -0.03 0.36 -0.51 4.01 3.78 1x5yA4 GLY 51 HA3 -0.05 0.16 0.81 -0.51 4.01 4.42 1x5yA4 SER 52 H -0.12 0.79 -0.11 -0.55 8.46 8.48 1x5yA4 SER 52 HA -0.07 0.08 0.60 -0.75 4.49 4.35 1x5yA4 SER 52 HB2 -0.09 -0.00 0.07 -0.04 3.95 3.88 1x5yA4 SER 52 HB3 -0.18 0.14 0.14 -0.04 3.93 3.99 1x5yA4 GLU 53 H -0.05 0.13 0.15 -0.55 8.60 8.28 1x5yA4 GLU 53 HA -0.03 0.25 0.87 -0.75 4.29 4.63 1x5yA4 GLU 53 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 1x5yA4 GLU 53 HB3 0.03 -0.01 0.16 -0.04 1.99 2.13 1x5yA4 GLU 53 HG2 0.01 0.06 -0.05 -0.04 2.34 2.31 1x5yA4 GLU 53 HG3 -0.01 0.06 -0.14 -0.04 2.34 2.21 1x5yA4 GLU 54 H -0.10 0.10 -0.14 -0.55 8.60 7.90 1x5yA4 GLU 54 HA 0.08 0.21 0.97 -0.75 4.29 4.80 1x5yA4 GLU 54 HB2 0.00 0.01 -0.08 -0.04 2.09 1.99 1x5yA4 GLU 54 HB3 -0.04 -0.05 0.08 -0.04 1.99 1.93 1x5yA4 GLU 54 HG2 -0.02 -0.02 -0.20 -0.04 2.34 2.05 1x5yA4 GLU 54 HG3 0.03 0.14 -0.21 -0.04 2.34 2.26 1x5yA4 TRP 55 H 0.34 0.17 0.01 -0.55 7.97 7.94 1x5yA4 TRP 55 HA -0.12 0.10 0.40 -0.75 4.62 4.25 1x5yA4 TRP 55 HB2 -0.05 -0.01 0.01 -0.04 3.23 3.14 1x5yA4 TRP 55 HB3 -0.06 0.02 -0.25 -0.04 3.23 2.91 1x5yA4 TRP 55 HD1 -0.03 0.01 -0.15 -0.04 7.22 7.01 1x5yA4 TRP 55 HE1 -0.02 0.02 -0.11 -0.04 10.20 10.05 1x5yA4 TRP 55 HE3 0.03 -0.01 -0.64 -0.04 7.59 6.93 1x5yA4 TRP 55 HZ2 -0.01 0.01 -0.09 -0.04 7.44 7.32 1x5yA4 TRP 55 HZ3 0.08 0.05 -0.04 -0.04 7.13 7.18 1x5yA4 TRP 55 HH2 0.01 -0.06 -0.22 -0.04 7.19 6.88 1x5yA4 VAL 56 H -0.38 0.71 0.35 -0.55 8.24 8.37 1x5yA4 VAL 56 HA -0.10 0.16 0.72 -0.75 4.13 4.15 1x5yA4 VAL 56 HB -1.37 0.00 0.16 -0.04 2.12 0.86 1x5yA4 VAL 56 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.87 1x5yA4 VAL 56 HG23 -0.21 0.01 0.02 -0.04 0.95 0.73 1x5yA4 PRO 57 HA 0.10 0.10 0.61 -0.51 4.44 4.74 1x5yA4 PRO 57 HB2 0.06 0.02 -0.15 -0.04 2.28 2.17 1x5yA4 PRO 57 HB3 0.04 0.05 0.01 -0.04 2.02 2.08 1x5yA4 PRO 57 HG2 0.05 0.00 0.08 -0.04 2.03 2.12 1x5yA4 PRO 57 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1x5yA4 PRO 57 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 1x5yA4 PRO 57 HD3 -0.00 0.20 0.25 -0.04 3.65 4.06 1x5yA4 ALA 58 H 0.24 0.64 0.46 -0.55 8.40 9.20 1x5yA4 ALA 58 HA 0.45 0.09 0.46 -0.75 4.34 4.59 1x5yA4 ALA 58 HB3 0.36 -0.01 -0.14 -0.04 1.41 1.58 1x5yA4 ASN 59 H -0.00 0.27 0.06 -0.55 8.53 8.31 1x5yA4 ASN 59 HA 0.09 0.19 1.04 -0.75 4.76 5.33 1x5yA4 ASN 59 HB2 -0.26 0.18 0.13 -0.04 2.88 2.89 1x5yA4 ASN 59 HB3 -1.22 -0.05 0.03 -0.04 2.79 1.50 1x5yA4 ASN 59 HD21 -0.31 0.07 0.30 -0.04 7.03 7.05 1x5yA4 ASN 59 HD22 -0.16 0.10 0.34 -0.04 7.74 7.97 1x5yA4 LYS 60 H 0.06 0.17 0.09 -0.55 8.42 8.19 1x5yA4 LYS 60 HA 0.03 0.07 0.33 -0.75 4.32 3.99 1x5yA4 LYS 60 HB2 0.05 0.00 0.14 -0.04 1.87 2.02 1x5yA4 LYS 60 HB3 0.03 -0.00 0.00 -0.04 1.79 1.78 1x5yA4 LYS 60 HG2 0.03 0.02 0.10 -0.04 1.46 1.57 1x5yA4 LYS 60 HG3 0.04 0.02 0.04 -0.04 1.46 1.52 1x5yA4 LYS 60 HD2 0.03 -0.02 0.00 -0.04 1.69 1.67 1x5yA4 LYS 60 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1x5yA4 LYS 60 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1x5yA4 LYS 60 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 1x5yA4 GLU 61 H 0.00 0.02 -0.32 -0.55 8.60 7.76 1x5yA4 GLU 61 HA -0.01 0.26 0.93 -0.75 4.29 4.71 1x5yA4 GLU 61 HB2 0.01 0.09 0.05 -0.04 2.09 2.19 1x5yA4 GLU 61 HB3 0.01 -0.05 -0.12 -0.04 1.99 1.80 1x5yA4 GLU 61 HG2 0.04 -0.11 -0.04 -0.04 2.34 2.19 1x5yA4 GLU 61 HG3 0.02 0.01 -0.35 -0.04 2.34 1.98 1x5yA4 PRO 62 HA -0.03 0.24 0.64 -0.51 4.44 4.78 1x5yA4 PRO 62 HB2 0.01 0.03 -0.08 -0.04 2.28 2.20 1x5yA4 PRO 62 HB3 -0.03 -0.05 -0.19 -0.04 2.02 1.71 1x5yA4 PRO 62 HG2 -0.01 0.07 -0.03 -0.04 2.03 2.02 1x5yA4 PRO 62 HG3 -0.03 0.01 -0.03 -0.04 2.03 1.94 1x5yA4 PRO 62 HD2 -0.00 0.08 0.16 -0.04 3.68 3.88 1x5yA4 PRO 62 HD3 -0.02 0.17 0.18 -0.04 3.65 3.94 1x5yA4 VAL 63 H 0.08 0.23 0.31 -0.55 8.24 8.32 1x5yA4 VAL 63 HA 0.10 0.09 0.55 -0.75 4.13 4.11 1x5yA4 VAL 63 HB 0.18 -0.16 0.24 -0.04 2.12 2.34 1x5yA4 VAL 63 HG13 0.06 0.00 0.09 -0.04 0.97 1.09 1x5yA4 VAL 63 HG23 0.42 0.05 -0.01 -0.04 0.95 1.37 1x5yA4 GLU 64 H 0.11 -0.05 0.25 -0.55 8.60 8.37 1x5yA4 GLU 64 HA 0.13 0.32 0.99 -0.75 4.29 4.97 1x5yA4 GLU 64 HB2 0.06 0.01 0.06 -0.04 2.09 2.18 1x5yA4 GLU 64 HB3 0.06 0.08 0.07 -0.04 1.99 2.15 1x5yA4 GLU 64 HG2 0.06 -0.03 0.15 -0.04 2.34 2.48 1x5yA4 GLU 64 HG3 0.05 -0.07 0.10 -0.04 2.34 2.37 1x5yA4 ARG 65 H 0.06 -0.10 0.18 -0.55 8.46 8.05 1x5yA4 ARG 65 HA -0.02 0.14 0.46 -0.75 4.34 4.16 1x5yA4 ARG 65 HB2 -0.05 0.04 0.11 -0.04 1.90 1.95 1x5yA4 ARG 65 HB3 -0.15 -0.01 0.05 -0.04 1.80 1.65 1x5yA4 ARG 65 HG2 -0.02 0.05 0.03 -0.04 1.67 1.68 1x5yA4 ARG 65 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.66 1x5yA4 ARG 65 HD2 -0.09 0.01 -0.00 -0.04 3.22 3.10 1x5yA4 ARG 65 HD3 -0.04 0.02 0.01 -0.04 3.22 3.17 1x5yA4 CYS 66 H -0.24 0.13 0.08 -0.55 8.50 7.92 1x5yA4 CYS 66 HA -0.79 0.19 0.55 -0.75 4.58 3.77 1x5yA4 CYS 66 HB2 -0.49 0.27 0.07 -0.04 2.97 2.78 1x5yA4 CYS 66 HB3 -0.15 -0.01 0.04 -0.04 2.97 2.81 1x5yA4 GLY 67 H -0.93 0.45 -0.65 -0.55 8.43 6.75 1x5yA4 GLY 67 HA2 -1.15 -0.03 0.20 -0.51 4.01 2.52 1x5yA4 GLY 67 HA3 -0.52 0.17 0.45 -0.51 4.01 3.60 1x5yA4 PHE 68 H -0.05 0.41 0.27 -0.55 8.34 8.42 1x5yA4 PHE 68 HA -0.05 0.08 0.48 -0.75 4.62 4.38 1x5yA4 PHE 68 HB2 0.21 0.16 -0.26 -0.04 3.15 3.21 1x5yA4 PHE 68 HB3 0.20 -0.05 -0.22 -0.04 3.06 2.95 1x5yA4 PHE 68 HD2 0.06 -0.02 -0.11 -0.04 7.28 7.16 1x5yA4 PHE 68 HE2 0.04 -0.03 -0.13 -0.04 7.38 7.23 1x5yA4 PHE 68 HZ 0.05 0.06 -0.02 -0.04 7.32 7.37 1x5yA4 THR 69 H -1.57 0.23 0.14 -0.55 8.28 6.53 1x5yA4 THR 69 HA -0.33 0.34 1.17 -0.75 4.39 4.82 1x5yA4 THR 69 HB -0.41 -0.05 0.12 -0.04 4.32 3.94 1x5yA4 THR 69 HG23 -0.22 0.02 -0.09 -0.04 1.22 0.89 1x5yA4 VAL 70 H -0.29 0.27 0.16 -0.55 8.24 7.84 1x5yA4 VAL 70 HA -0.05 0.17 0.66 -0.75 4.13 4.15 1x5yA4 VAL 70 HB -0.28 -0.06 -0.06 -0.04 2.12 1.67 1x5yA4 VAL 70 HG13 -0.17 0.07 -0.04 -0.04 0.97 0.79 1x5yA4 VAL 70 HG23 -0.15 -0.02 -0.21 -0.04 0.95 0.53 1x5yA4 LYS 71 H -0.06 0.28 0.22 -0.55 8.42 8.31 1x5yA4 LYS 71 HA -0.08 0.23 0.94 -0.75 4.32 4.66 1x5yA4 LYS 71 HB2 -0.04 -0.10 0.13 -0.04 1.87 1.83 1x5yA4 LYS 71 HB3 -0.08 0.01 -0.14 -0.04 1.79 1.55 1x5yA4 LYS 71 HG2 0.01 0.02 0.08 -0.04 1.46 1.54 1x5yA4 LYS 71 HG3 0.01 0.01 -0.09 -0.04 1.46 1.35 1x5yA4 LYS 71 HD2 0.04 0.01 0.02 -0.04 1.69 1.71 1x5yA4 LYS 71 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.57 1x5yA4 LYS 71 HE2 -0.10 -0.04 -0.05 -0.04 2.99 2.76 1x5yA4 LYS 71 HE3 -0.07 0.02 0.02 -0.04 2.99 2.92 1x5yA4 ASP 72 H -0.03 0.05 0.18 -0.55 8.40 8.05 1x5yA4 ASP 72 HA -0.01 -0.05 0.42 -0.75 4.63 4.23 1x5yA4 ASP 72 HB2 0.02 -0.06 0.02 -0.04 2.71 2.66 1x5yA4 ASP 72 HB3 0.02 0.18 -0.07 -0.04 2.70 2.79 1x5yA4 LEU 73 H -0.02 0.14 0.14 -0.55 8.37 8.09 1x5yA4 LEU 73 HA -0.01 0.19 0.68 -0.75 4.35 4.46 1x5yA4 LEU 73 HB2 -0.00 -0.09 -0.36 -0.04 1.64 1.15 1x5yA4 LEU 73 HB3 0.00 0.05 -0.15 -0.04 1.64 1.50 1x5yA4 LEU 73 HG -0.11 -0.04 -1.30 -0.04 1.64 0.15 1x5yA4 LEU 73 HD13 0.02 -0.07 -0.52 -0.04 0.93 0.33 1x5yA4 LEU 73 HD23 -0.38 0.03 -0.11 -0.04 0.89 0.39 1x5yA4 PRO 74 HA 0.01 0.01 0.55 -0.51 4.44 4.50 1x5yA4 PRO 74 HB2 0.00 0.10 -0.12 -0.04 2.28 2.22 1x5yA4 PRO 74 HB3 0.01 0.00 0.02 -0.04 2.02 2.01 1x5yA4 PRO 74 HG2 0.00 0.00 0.02 -0.04 2.03 2.01 1x5yA4 PRO 74 HG3 0.02 0.03 0.02 -0.04 2.03 2.05 1x5yA4 PRO 74 HD2 0.02 0.09 0.10 -0.04 3.68 3.84 1x5yA4 PRO 74 HD3 0.03 0.16 0.12 -0.04 3.65 3.92 1x5yA4 THR 75 H 0.00 0.03 0.20 -0.55 8.28 7.97 1x5yA4 THR 75 HA 0.00 0.20 0.57 -0.75 4.39 4.41 1x5yA4 THR 75 HB 0.00 -0.09 0.21 -0.04 4.32 4.40 1x5yA4 THR 75 HG23 0.00 0.02 0.10 -0.04 1.22 1.30 1x5yA4 GLY 76 H 0.00 0.68 0.65 -0.55 8.43 9.21 1x5yA4 GLY 76 HA2 -0.00 -0.00 0.45 -0.51 4.01 3.95 1x5yA4 GLY 76 HA3 -0.00 -0.05 0.70 -0.51 4.01 4.14 1x5yA4 ALA 77 H -0.01 0.45 0.26 -0.55 8.40 8.55 1x5yA4 ALA 77 HA -0.02 0.10 0.93 -0.75 4.34 4.59 1x5yA4 ALA 77 HB3 -0.02 0.00 -0.08 -0.04 1.41 1.27 1x5yA4 ARG 78 H -0.05 0.15 0.13 -0.55 8.46 8.14 1x5yA4 ARG 78 HA -0.07 0.21 0.52 -0.75 4.34 4.25 1x5yA4 ARG 78 HB2 -0.06 -0.01 0.24 -0.04 1.90 2.03 1x5yA4 ARG 78 HB3 -0.07 -0.01 0.06 -0.04 1.80 1.73 1x5yA4 ARG 78 HG2 -0.04 0.02 -0.14 -0.04 1.67 1.47 1x5yA4 ARG 78 HG3 -0.03 0.03 -0.01 -0.04 1.67 1.61 1x5yA4 ARG 78 HD2 -0.03 -0.01 -0.00 -0.04 3.22 3.14 1x5yA4 ARG 78 HD3 -0.04 -0.00 -0.04 -0.04 3.22 3.10 1x5yA4 ILE 79 H -0.17 0.59 0.42 -0.55 8.25 8.54 1x5yA4 ILE 79 HA -0.21 0.24 1.01 -0.75 4.18 4.46 1x5yA4 ILE 79 HB -0.33 0.02 -0.01 -0.04 1.89 1.53 1x5yA4 ILE 79 HG12 -0.04 -0.08 -0.21 -0.04 1.49 1.11 1x5yA4 ILE 79 HG13 -0.08 0.02 -0.62 -0.04 1.21 0.49 1x5yA4 ILE 79 HG23 -0.08 -0.02 -0.24 -0.04 0.93 0.55 1x5yA4 ILE 79 HD13 0.01 0.03 -0.11 -0.04 0.88 0.77 1x5yA4 LEU 80 H -0.35 0.45 0.22 -0.55 8.37 8.14 1x5yA4 LEU 80 HA -0.21 0.15 0.98 -0.75 4.35 4.52 1x5yA4 LEU 80 HB2 -0.27 0.04 0.13 -0.04 1.64 1.50 1x5yA4 LEU 80 HB3 0.21 0.03 -0.06 -0.04 1.64 1.77 1x5yA4 LEU 80 HG -0.10 -0.07 -0.27 -0.04 1.64 1.15 1x5yA4 LEU 80 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 1x5yA4 LEU 80 HD23 0.03 0.03 -0.24 -0.04 0.89 0.67 1x5yA4 PHE 81 H 0.06 0.21 0.15 -0.55 8.34 8.21 1x5yA4 PHE 81 HA 0.35 0.22 0.87 -0.75 4.62 5.30 1x5yA4 PHE 81 HB2 0.15 0.01 0.07 -0.04 3.15 3.35 1x5yA4 PHE 81 HB3 0.20 0.01 -0.15 -0.04 3.06 3.08 1x5yA4 PHE 81 HD2 0.17 0.04 -0.15 -0.04 7.28 7.30 1x5yA4 PHE 81 HE2 -0.01 0.01 -0.15 -0.04 7.38 7.18 1x5yA4 PHE 81 HZ -0.02 0.02 -0.21 -0.04 7.32 7.07 1x5yA4 ARG 82 H 0.49 0.61 0.27 -0.55 8.46 9.28 1x5yA4 ARG 82 HA 0.11 0.24 0.76 -0.75 4.34 4.69 1x5yA4 ARG 82 HB2 -0.24 -0.03 -0.16 -0.04 1.90 1.42 1x5yA4 ARG 82 HB3 -0.15 -0.02 -0.19 -0.04 1.80 1.40 1x5yA4 ARG 82 HG2 0.01 0.28 0.13 -0.04 1.67 2.05 1x5yA4 ARG 82 HG3 -0.20 -0.02 -0.28 -0.04 1.67 1.12 1x5yA4 ARG 82 HD2 -0.79 0.00 -0.12 -0.04 3.22 2.28 1x5yA4 ARG 82 HD3 -2.55 -0.00 -0.11 -0.04 3.22 0.52 1x5yA4 VAL 83 H -0.08 0.25 -0.08 -0.55 8.24 7.78 1x5yA4 VAL 83 HA -0.18 0.34 0.99 -0.75 4.13 4.53 1x5yA4 VAL 83 HB -0.34 0.04 -0.03 -0.04 2.12 1.75 1x5yA4 VAL 83 HG13 -1.46 -0.00 -0.27 -0.04 0.97 -0.81 1x5yA4 VAL 83 HG23 -0.33 0.00 -0.29 -0.04 0.95 0.29 1x5yA4 VAL 84 H -0.15 0.57 0.25 -0.55 8.24 8.36 1x5yA4 VAL 84 HA -0.08 0.24 0.88 -0.75 4.13 4.42 1x5yA4 VAL 84 HB -0.11 -0.02 -0.05 -0.04 2.12 1.90 1x5yA4 VAL 84 HG13 -0.16 0.03 -0.28 -0.04 0.97 0.52 1x5yA4 VAL 84 HG23 -0.11 -0.01 0.03 -0.04 0.95 0.82 1x5yA4 GLY 85 H -0.03 0.22 0.11 -0.55 8.43 8.18 1x5yA4 GLY 85 HA2 -0.96 0.18 0.80 -0.51 4.01 3.52 1x5yA4 GLY 85 HA3 -0.65 0.09 0.35 -0.51 4.01 3.29 1x5yA4 VAL 86 H -0.29 0.14 0.11 -0.55 8.24 7.65 1x5yA4 VAL 86 HA -0.13 0.35 0.81 -0.75 4.13 4.40 1x5yA4 VAL 86 HB -0.08 0.04 0.08 -0.04 2.12 2.12 1x5yA4 VAL 86 HG13 -0.08 0.01 -0.05 -0.04 0.97 0.80 1x5yA4 VAL 86 HG23 -0.10 -0.05 -0.17 -0.04 0.95 0.58 1x5yA4 ASN 87 H -0.08 0.70 0.37 -0.55 8.53 8.98 1x5yA4 ASN 87 HA -0.07 0.02 0.43 -0.75 4.76 4.39 1x5yA4 ASN 87 HB2 -0.06 -0.11 0.18 -0.04 2.88 2.85 1x5yA4 ASN 87 HB3 -0.09 0.14 0.20 -0.04 2.79 3.00 1x5yA4 ASN 87 HD21 -0.07 -0.01 -0.00 -0.04 7.03 6.90 1x5yA4 ASN 87 HD22 -0.07 0.03 -0.11 -0.04 7.74 7.55 1x5yA4 ILE 88 H -0.04 0.23 0.15 -0.55 8.25 8.05 1x5yA4 ILE 88 HA -0.03 0.10 0.40 -0.75 4.18 3.90 1x5yA4 ILE 88 HB -0.02 0.03 0.14 -0.04 1.89 2.00 1x5yA4 ILE 88 HG12 -0.02 0.01 -0.05 -0.04 1.49 1.40 1x5yA4 ILE 88 HG13 -0.02 0.02 0.08 -0.04 1.21 1.25 1x5yA4 ILE 88 HG23 -0.02 0.00 -0.03 -0.04 0.93 0.84 1x5yA4 ILE 88 HD13 -0.02 0.00 0.02 -0.04 0.88 0.84 1x5yA4 ALA 89 H -0.04 0.04 -0.23 -0.55 8.40 7.63 1x5yA4 ALA 89 HA -0.03 0.08 0.33 -0.75 4.34 3.96 1x5yA4 ALA 89 HB3 -0.04 0.01 -0.14 -0.04 1.41 1.20 1x5yA4 GLY 90 H -0.05 0.11 -0.66 -0.55 8.43 7.28 1x5yA4 GLY 90 HA2 -0.04 0.05 0.29 -0.51 4.01 3.80 1x5yA4 GLY 90 HA3 -0.04 0.13 0.89 -0.51 4.01 4.47 1x5yA4 ARG 91 H -0.06 0.26 0.09 -0.55 8.46 8.20 1x5yA4 ARG 91 HA -0.10 0.30 0.87 -0.75 4.34 4.66 1x5yA4 ARG 91 HB2 -0.09 0.04 -0.02 -0.04 1.90 1.79 1x5yA4 ARG 91 HB3 -0.08 -0.01 -0.15 -0.04 1.80 1.52 1x5yA4 ARG 91 HG2 -0.06 -0.02 -0.08 -0.04 1.67 1.47 1x5yA4 ARG 91 HG3 -0.06 -0.02 -0.01 -0.04 1.67 1.53 1x5yA4 ARG 91 HD2 -0.08 0.06 -0.28 -0.04 3.22 2.88 1x5yA4 ARG 91 HD3 -0.10 -0.00 -0.11 -0.04 3.22 2.97 1x5yA4 SER 92 H -0.10 0.11 0.06 -0.55 8.46 7.99 1x5yA4 SER 92 HA -0.06 0.22 0.96 -0.75 4.49 4.85 1x5yA4 SER 92 HB2 -0.04 -0.08 0.13 -0.04 3.95 3.92 1x5yA4 SER 92 HB3 -0.07 0.12 -0.15 -0.04 3.93 3.78 1x5yA4 GLU 93 H -0.05 0.10 0.17 -0.55 8.60 8.27 1x5yA4 GLU 93 HA -0.08 0.08 0.39 -0.75 4.29 3.93 1x5yA4 GLU 93 HB2 -0.04 -0.08 0.18 -0.04 2.09 2.11 1x5yA4 GLU 93 HB3 -0.05 0.09 -0.03 -0.04 1.99 1.96 1x5yA4 GLU 93 HG2 -0.05 0.02 0.07 -0.04 2.34 2.34 1x5yA4 GLU 93 HG3 -0.04 -0.02 0.10 -0.04 2.34 2.34 1x5yA4 PRO 94 HA -0.15 0.27 0.58 -0.51 4.44 4.64 1x5yA4 PRO 94 HB2 -0.30 -0.07 -0.01 -0.04 2.28 1.86 1x5yA4 PRO 94 HB3 -0.29 0.04 -0.03 -0.04 2.02 1.70 1x5yA4 PRO 94 HG2 -0.22 0.00 0.12 -0.04 2.03 1.89 1x5yA4 PRO 94 HG3 -0.26 0.05 0.05 -0.04 2.03 1.83 1x5yA4 PRO 94 HD2 -0.11 0.06 0.21 -0.04 3.68 3.80 1x5yA4 PRO 94 HD3 -0.13 0.15 0.20 -0.04 3.65 3.83 1x5yA4 ALA 95 H -0.12 0.70 0.36 -0.55 8.40 8.80 1x5yA4 ALA 95 HA -0.04 0.11 0.55 -0.75 4.34 4.20 1x5yA4 ALA 95 HB3 -0.07 -0.01 0.14 -0.04 1.41 1.43 1x5yA4 THR 96 H -0.06 0.58 -0.33 -0.55 8.28 7.92 1x5yA4 THR 96 HA 0.08 0.01 0.36 -0.75 4.39 4.08 1x5yA4 THR 96 HB 0.02 0.02 0.01 -0.04 4.32 4.33 1x5yA4 THR 96 HG23 0.23 0.03 -0.09 -0.04 1.22 1.35 1x5yA4 LEU 97 H 0.18 0.12 0.17 -0.55 8.37 8.29 1x5yA4 LEU 97 HA 0.09 0.16 0.68 -0.75 4.35 4.53 1x5yA4 LEU 97 HB2 0.15 -0.14 0.22 -0.04 1.64 1.82 1x5yA4 LEU 97 HB3 0.10 0.08 0.17 -0.04 1.64 1.95 1x5yA4 LEU 97 HG 0.23 0.16 0.04 -0.04 1.64 2.03 1x5yA4 LEU 97 HD13 0.32 -0.07 0.02 -0.04 0.93 1.17 1x5yA4 LEU 97 HD23 0.13 -0.01 -0.01 -0.04 0.89 0.96 1x5yA4 LEU 98 H 0.05 0.16 0.23 -0.55 8.37 8.27 1x5yA4 LEU 98 HA 0.04 0.10 0.43 -0.75 4.35 4.17 1x5yA4 LEU 98 HB2 0.03 -0.02 0.14 -0.04 1.64 1.74 1x5yA4 LEU 98 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 1x5yA4 LEU 98 HG 0.02 0.07 0.05 -0.04 1.64 1.74 1x5yA4 LEU 98 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 1x5yA4 LEU 98 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 1x5yA4 GLN 99 H 0.05 0.10 -0.26 -0.55 8.47 7.81 1x5yA4 GLN 99 HA 0.02 0.18 0.66 -0.75 4.36 4.47 1x5yA4 GLN 99 HB2 0.03 -0.08 -0.01 -0.04 2.15 2.05 1x5yA4 GLN 99 HB3 0.01 0.08 0.05 -0.04 2.02 2.12 1x5yA4 GLN 99 HG2 0.02 0.18 0.09 -0.04 2.40 2.64 1x5yA4 GLN 99 HG3 0.02 -0.11 -0.44 -0.04 2.39 1.82 1x5yA4 GLN 99 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 1x5yA4 GLN 99 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 1x5yA4 PRO 100 HA -0.09 0.14 0.54 -0.51 4.44 4.52 1x5yA4 PRO 100 HB2 -0.08 -0.03 -0.06 -0.04 2.28 2.07 1x5yA4 PRO 100 HB3 -0.09 0.01 -0.17 -0.04 2.02 1.73 1x5yA4 PRO 100 HG2 -0.03 0.01 -0.04 -0.04 2.03 1.93 1x5yA4 PRO 100 HG3 -0.03 0.05 -0.02 -0.04 2.03 1.99 1x5yA4 PRO 100 HD2 -0.00 0.09 0.15 -0.04 3.68 3.87 1x5yA4 PRO 100 HD3 -0.00 0.18 0.14 -0.04 3.65 3.93 1x5yA4 VAL 101 H -0.18 0.52 0.36 -0.55 8.24 8.39 1x5yA4 VAL 101 HA 0.00 0.16 0.99 -0.75 4.13 4.54 1x5yA4 VAL 101 HB -0.13 0.06 0.15 -0.04 2.12 2.15 1x5yA4 VAL 101 HG13 0.13 -0.01 -0.01 -0.04 0.97 1.05 1x5yA4 VAL 101 HG23 0.19 0.02 -0.12 -0.04 0.95 0.99 1x5yA4 THR 102 H 0.01 0.16 0.12 -0.55 8.28 8.01 1x5yA4 THR 102 HA -0.02 0.13 0.34 -0.75 4.39 4.08 1x5yA4 THR 102 HB 0.00 -0.02 0.06 -0.04 4.32 4.32 1x5yA4 THR 102 HG23 0.00 0.01 -0.20 -0.04 1.22 1.00 1x5yA4 ILE 103 H 0.03 -0.07 -0.19 -0.55 8.25 7.47 1x5yA4 ILE 103 HA 0.05 -0.04 0.32 -0.75 4.18 3.75 1x5yA4 ILE 103 HB 0.01 0.12 0.17 -0.04 1.89 2.15 1x5yA4 ILE 103 HG12 0.01 0.08 -0.40 -0.04 1.49 1.14 1x5yA4 ILE 103 HG13 0.03 0.04 -0.17 -0.04 1.21 1.06 1x5yA4 ILE 103 HG23 0.03 -0.01 -0.34 -0.04 0.93 0.56 1x5yA4 ILE 103 HD13 0.23 -0.03 -0.19 -0.04 0.88 0.85 1x5yA4 ARG 104 H 0.02 0.19 0.11 -0.55 8.46 8.22 1x5yA4 ARG 104 HA 0.01 -0.02 0.45 -0.75 4.34 4.03 1x5yA4 ARG 104 HB2 0.01 -0.13 -0.47 -0.04 1.90 1.26 1x5yA4 ARG 104 HB3 0.01 0.10 -0.11 -0.04 1.80 1.75 1x5yA4 ARG 104 HG2 0.00 -0.10 0.20 -0.04 1.67 1.73 1x5yA4 ARG 104 HG3 0.00 0.20 0.15 -0.04 1.67 1.98 1x5yA4 ARG 104 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.12 1x5yA4 ARG 104 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 1x5yA4 GLU 105 H 0.00 0.05 -0.01 -0.55 8.60 8.10 1x5yA4 GLU 105 HA 0.00 0.39 0.79 -0.75 4.29 4.71 1x5yA4 GLU 105 HB2 -0.00 -0.16 -0.08 -0.04 2.09 1.80 1x5yA4 GLU 105 HB3 -0.00 0.05 -0.09 -0.04 1.99 1.91 1x5yA4 GLU 105 HG2 -0.01 0.08 0.22 -0.04 2.34 2.60 1x5yA4 GLU 105 HG3 -0.01 -0.12 0.10 -0.04 2.34 2.26 1x5yA4 SER 106 H -0.00 0.18 0.12 -0.55 8.46 8.21 1x5yA4 SER 106 HA -0.00 0.22 1.00 -0.75 4.49 4.96 1x5yA4 SER 106 HB2 -0.00 0.01 0.03 -0.04 3.95 3.95 1x5yA4 SER 106 HB3 0.00 0.04 -0.03 -0.04 3.93 3.89 1x5yA4 GLY 107 H -0.00 0.35 0.04 -0.55 8.43 8.27 1x5yA4 GLY 107 HA2 -0.00 0.08 0.40 -0.51 4.01 3.98 1x5yA4 GLY 107 HA3 -0.00 0.06 0.17 -0.51 4.01 3.73 1x5yA4 PRO 108 HA -0.00 0.17 0.55 -0.51 4.44 4.65 1x5yA4 PRO 108 HB2 -0.00 0.04 0.03 -0.04 2.28 2.30 1x5yA4 PRO 108 HB3 -0.00 0.07 0.07 -0.04 2.02 2.12 1x5yA4 PRO 108 HG2 -0.00 -0.07 0.11 -0.04 2.03 2.03 1x5yA4 PRO 108 HG3 -0.00 0.10 0.06 -0.04 2.03 2.15 1x5yA4 PRO 108 HD2 -0.00 0.03 0.09 -0.04 3.68 3.76 1x5yA4 PRO 108 HD3 -0.00 0.19 0.12 -0.04 3.65 3.92 1x5yA4 SER 109 H -0.00 -0.03 0.04 -0.55 8.46 7.92 1x5yA4 SER 109 HA -0.00 0.31 0.94 -0.75 4.49 4.99 1x5yA4 SER 109 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 1x5yA4 SER 109 HB3 -0.00 -0.09 0.03 -0.04 3.93 3.83 1x5yA4 SER 110 H -0.00 -0.06 0.02 -0.55 8.46 7.87 1x5yA4 SER 110 HA -0.00 0.16 0.37 -0.75 4.49 4.27 1x5yA4 SER 110 HB2 -0.00 -0.10 -0.21 -0.04 3.95 3.60 1x5yA4 SER 110 HB3 -0.00 0.00 -0.07 -0.04 3.93 3.82 1x5yA4 GLY 111 H -0.00 0.07 0.06 -0.55 8.43 8.01 1x5yA4 GLY 111 HA2 -0.00 0.08 0.19 -0.51 4.01 3.77 1x5yA4 GLY 111 HA3 -0.01 0.23 0.44 -0.51 4.01 4.16