============================================================================= 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 -10.714 -1.450 1.294 -99.200 -91.000 TRP 29 1.040 -2.665 -1.175 -3.121 -99.200 -91.000 TRP6 29 1.020 -0.664 -2.168 -3.844 -99.200 -91.000 TYR 43 0.840 -0.551 2.683 -2.441 -99.200 -91.000 TYR 47 0.840 10.621 -9.752 0.005 -99.200 -91.000 TRP 55 1.040 9.535 -5.009 7.453 -99.200 -91.000 TRP6 55 1.020 7.479 -6.055 7.016 -99.200 -91.000 PHE 68 1.000 5.099 -6.038 -7.587 -99.200 -91.000 PHE 81 1.000 4.005 -11.288 0.714 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5yA10 GLY 1 HA2 -0.00 -0.07 0.09 -0.51 4.01 3.51 1x5yA10 GLY 1 HA3 -0.00 -0.08 0.15 -0.51 4.01 3.57 1x5yA10 SER 2 H -0.00 0.01 0.03 -0.55 8.46 7.94 1x5yA10 SER 2 HA -0.01 -0.13 0.37 -0.75 4.49 3.97 1x5yA10 SER 2 HB2 -0.01 0.09 -0.38 -0.04 3.95 3.61 1x5yA10 SER 2 HB3 -0.01 0.05 0.13 -0.04 3.93 4.06 1x5yA10 SER 3 H -0.01 -0.10 0.02 -0.55 8.46 7.83 1x5yA10 SER 3 HA -0.01 0.24 0.72 -0.75 4.49 4.69 1x5yA10 SER 3 HB2 -0.00 -0.05 -0.29 -0.04 3.95 3.57 1x5yA10 SER 3 HB3 -0.01 0.00 -0.05 -0.04 3.93 3.84 1x5yA10 GLY 4 H -0.01 0.08 -0.02 -0.55 8.43 7.94 1x5yA10 GLY 4 HA2 -0.01 0.09 0.45 -0.51 4.01 4.03 1x5yA10 GLY 4 HA3 -0.01 0.11 0.32 -0.51 4.01 3.93 1x5yA10 SER 5 H -0.01 0.11 0.07 -0.55 8.46 8.09 1x5yA10 SER 5 HA -0.01 0.23 0.93 -0.75 4.49 4.89 1x5yA10 SER 5 HB2 -0.01 -0.03 0.17 -0.04 3.95 4.05 1x5yA10 SER 5 HB3 -0.01 0.06 0.01 -0.04 3.93 3.96 1x5yA10 SER 6 H -0.01 0.15 0.14 -0.55 8.46 8.19 1x5yA10 SER 6 HA -0.01 0.16 0.78 -0.75 4.49 4.67 1x5yA10 SER 6 HB2 -0.01 0.03 -0.12 -0.04 3.95 3.81 1x5yA10 SER 6 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.89 1x5yA10 GLY 7 H -0.01 0.13 0.07 -0.55 8.43 8.07 1x5yA10 GLY 7 HA2 -0.02 0.17 0.78 -0.51 4.01 4.43 1x5yA10 GLY 7 HA3 -0.02 0.06 0.33 -0.51 4.01 3.87 1x5yA10 PRO 8 HA -0.04 -0.03 0.46 -0.51 4.44 4.33 1x5yA10 PRO 8 HB2 -0.05 0.10 -0.18 -0.04 2.28 2.11 1x5yA10 PRO 8 HB3 -0.05 -0.04 -0.21 -0.04 2.02 1.69 1x5yA10 PRO 8 HG2 -0.03 -0.01 0.08 -0.04 2.03 2.03 1x5yA10 PRO 8 HG3 -0.04 0.12 0.08 -0.04 2.03 2.16 1x5yA10 PRO 8 HD2 -0.02 0.05 0.20 -0.04 3.68 3.87 1x5yA10 PRO 8 HD3 -0.02 0.12 0.23 -0.04 3.65 3.94 1x5yA10 THR 9 H -0.05 -0.00 0.05 -0.55 8.28 7.72 1x5yA10 THR 9 HA -0.01 0.32 0.46 -0.75 4.39 4.41 1x5yA10 THR 9 HB -0.01 -0.07 0.09 -0.04 4.32 4.28 1x5yA10 THR 9 HG23 -0.04 0.02 0.04 -0.04 1.22 1.20 1x5yA10 SER 10 H 0.02 0.09 0.09 -0.55 8.46 8.11 1x5yA10 SER 10 HA 0.01 0.10 0.54 -0.75 4.49 4.38 1x5yA10 SER 10 HB2 0.03 -0.19 0.19 -0.04 3.95 3.93 1x5yA10 SER 10 HB3 0.05 0.09 0.03 -0.04 3.93 4.06 1x5yA10 ALA 11 H 0.00 0.04 0.18 -0.55 8.40 8.07 1x5yA10 ALA 11 HA 0.01 0.07 0.37 -0.75 4.34 4.04 1x5yA10 ALA 11 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 1x5yA10 PRO 12 HA 0.03 0.16 0.54 -0.51 4.44 4.66 1x5yA10 PRO 12 HB2 -0.47 -0.02 -0.06 -0.04 2.28 1.68 1x5yA10 PRO 12 HB3 -0.77 0.04 0.01 -0.04 2.02 1.26 1x5yA10 PRO 12 HG2 -0.26 0.02 0.11 -0.04 2.03 1.86 1x5yA10 PRO 12 HG3 -0.14 -0.12 -0.17 -0.04 2.03 1.55 1x5yA10 PRO 12 HD2 -0.06 0.23 0.28 -0.04 3.68 4.10 1x5yA10 PRO 12 HD3 0.05 0.00 0.23 -0.04 3.65 3.89 1x5yA10 GLN 13 H 0.13 0.40 0.21 -0.55 8.47 8.66 1x5yA10 GLN 13 HA 0.01 0.21 0.91 -0.75 4.36 4.74 1x5yA10 GLN 13 HB2 -0.14 -0.03 0.01 -0.04 2.15 1.94 1x5yA10 GLN 13 HB3 -0.03 0.05 0.01 -0.04 2.02 2.00 1x5yA10 GLN 13 HG2 0.08 0.18 -0.23 -0.04 2.40 2.39 1x5yA10 GLN 13 HG3 0.23 0.06 -0.06 -0.04 2.39 2.58 1x5yA10 GLN 13 HE21 0.12 0.01 -0.05 -0.04 6.97 7.01 1x5yA10 GLN 13 HE22 0.12 -0.06 -0.04 -0.04 7.69 7.67 1x5yA10 HIS 14 H -0.13 0.19 0.16 -0.55 8.41 8.08 1x5yA10 HIS 14 HA 0.05 0.03 0.30 -0.75 4.63 4.26 1x5yA10 HIS 14 HB2 0.07 0.15 0.23 -0.04 3.26 3.67 1x5yA10 HIS 14 HB3 0.04 0.01 0.15 -0.04 3.20 3.36 1x5yA10 HIS 14 HD2 0.03 0.00 -0.01 -0.04 6.97 6.95 1x5yA10 HIS 14 HE1 0.03 0.02 -0.07 -0.04 7.75 7.68 1x5yA10 LEU 15 H 0.09 0.03 -0.22 -0.55 8.37 7.73 1x5yA10 LEU 15 HA 0.22 0.32 0.64 -0.75 4.35 4.78 1x5yA10 LEU 15 HB2 0.15 -0.05 -0.14 -0.04 1.64 1.56 1x5yA10 LEU 15 HB3 0.07 0.09 0.06 -0.04 1.64 1.82 1x5yA10 LEU 15 HG 0.17 -0.00 -0.33 -0.04 1.64 1.44 1x5yA10 LEU 15 HD13 0.37 -0.02 -0.29 -0.04 0.93 0.95 1x5yA10 LEU 15 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.75 1x5yA10 THR 16 H 0.12 0.55 0.37 -0.55 8.28 8.76 1x5yA10 THR 16 HA 0.09 0.13 0.80 -0.75 4.39 4.66 1x5yA10 THR 16 HB 0.06 -0.01 0.03 -0.04 4.32 4.36 1x5yA10 THR 16 HG23 0.06 -0.02 -0.29 -0.04 1.22 0.93 1x5yA10 VAL 17 H 0.07 0.18 0.13 -0.55 8.24 8.07 1x5yA10 VAL 17 HA 0.06 0.22 0.93 -0.75 4.13 4.58 1x5yA10 VAL 17 HB 0.08 -0.01 0.17 -0.04 2.12 2.33 1x5yA10 VAL 17 HG13 0.06 0.02 -0.18 -0.04 0.97 0.84 1x5yA10 VAL 17 HG23 0.18 0.02 -0.02 -0.04 0.95 1.09 1x5yA10 GLU 18 H 0.01 0.20 0.07 -0.55 8.60 8.33 1x5yA10 GLU 18 HA 0.01 0.13 0.50 -0.75 4.29 4.17 1x5yA10 GLU 18 HB2 -0.03 -0.09 0.03 -0.04 2.09 1.96 1x5yA10 GLU 18 HB3 -0.02 0.01 -0.03 -0.04 1.99 1.91 1x5yA10 GLU 18 HG2 -0.01 0.01 -0.07 -0.04 2.34 2.23 1x5yA10 GLU 18 HG3 -0.04 0.02 -0.05 -0.04 2.34 2.22 1x5yA10 ASP 19 H -0.01 0.15 0.15 -0.55 8.40 8.14 1x5yA10 ASP 19 HA 0.00 0.26 0.78 -0.75 4.63 4.92 1x5yA10 ASP 19 HB2 -0.02 0.04 -0.19 -0.04 2.71 2.49 1x5yA10 ASP 19 HB3 -0.03 -0.08 -0.08 -0.04 2.70 2.48 1x5yA10 VAL 20 H 0.00 0.30 0.18 -0.55 8.24 8.17 1x5yA10 VAL 20 HA 0.01 0.03 1.04 -0.75 4.13 4.45 1x5yA10 VAL 20 HB 0.03 0.07 0.18 -0.04 2.12 2.36 1x5yA10 VAL 20 HG13 0.05 0.07 0.05 -0.04 0.97 1.10 1x5yA10 VAL 20 HG23 0.07 0.05 -0.15 -0.04 0.95 0.87 1x5yA10 THR 21 H -0.00 0.58 0.32 -0.55 8.28 8.63 1x5yA10 THR 21 HA -0.01 0.15 0.73 -0.75 4.39 4.51 1x5yA10 THR 21 HB -0.02 -0.24 0.13 -0.04 4.32 4.15 1x5yA10 THR 21 HG23 -0.02 -0.01 0.04 -0.04 1.22 1.19 1x5yA10 ASP 22 H -0.01 0.08 0.14 -0.55 8.40 8.07 1x5yA10 ASP 22 HA 0.00 0.12 0.55 -0.75 4.63 4.55 1x5yA10 ASP 22 HB2 -0.00 -0.05 0.14 -0.04 2.71 2.75 1x5yA10 ASP 22 HB3 -0.00 0.08 0.07 -0.04 2.70 2.82 1x5yA10 THR 23 H -0.01 0.02 0.10 -0.55 8.28 7.84 1x5yA10 THR 23 HA -0.00 0.39 0.83 -0.75 4.39 4.85 1x5yA10 THR 23 HB -0.01 -0.11 0.24 -0.04 4.32 4.40 1x5yA10 THR 23 HG23 -0.00 0.04 -0.10 -0.04 1.22 1.12 1x5yA10 THR 24 H -0.01 0.05 -0.26 -0.55 8.28 7.51 1x5yA10 THR 24 HA -0.04 0.37 0.70 -0.75 4.39 4.66 1x5yA10 THR 24 HB -0.07 0.08 0.01 -0.04 4.32 4.29 1x5yA10 THR 24 HG23 -0.05 0.03 -0.14 -0.04 1.22 1.02 1x5yA10 THR 25 H -0.10 0.63 0.28 -0.55 8.28 8.54 1x5yA10 THR 25 HA -0.04 -0.00 0.83 -0.75 4.39 4.42 1x5yA10 THR 25 HB -0.18 -0.02 -0.06 -0.04 4.32 4.01 1x5yA10 THR 25 HG23 0.03 0.06 0.13 -0.04 1.22 1.40 1x5yA10 THR 26 H -0.06 0.64 0.39 -0.55 8.28 8.70 1x5yA10 THR 26 HA -0.12 0.27 1.16 -0.75 4.39 4.95 1x5yA10 THR 26 HB -0.05 -0.19 0.20 -0.04 4.32 4.24 1x5yA10 THR 26 HG23 -0.08 0.01 0.02 -0.04 1.22 1.13 1x5yA10 LEU 27 H -0.06 0.50 0.41 -0.55 8.37 8.67 1x5yA10 LEU 27 HA 0.02 0.24 0.96 -0.75 4.35 4.82 1x5yA10 LEU 27 HB2 0.15 -0.06 -0.01 -0.04 1.64 1.68 1x5yA10 LEU 27 HB3 0.21 0.03 -0.06 -0.04 1.64 1.78 1x5yA10 LEU 27 HG -0.21 -0.08 -0.76 -0.04 1.64 0.56 1x5yA10 LEU 27 HD13 -0.24 -0.02 -0.24 -0.04 0.93 0.40 1x5yA10 LEU 27 HD23 0.02 0.04 -0.06 -0.04 0.89 0.85 1x5yA10 LYS 28 H 0.06 0.48 0.28 -0.55 8.42 8.69 1x5yA10 LYS 28 HA -0.27 0.20 1.05 -0.75 4.32 4.54 1x5yA10 LYS 28 HB2 -0.06 -0.16 -0.08 -0.04 1.87 1.53 1x5yA10 LYS 28 HB3 -0.04 0.04 0.11 -0.04 1.79 1.85 1x5yA10 LYS 28 HG2 -0.21 0.27 0.19 -0.04 1.46 1.66 1x5yA10 LYS 28 HG3 -0.17 -0.06 0.11 -0.04 1.46 1.30 1x5yA10 LYS 28 HD2 -0.07 -0.08 -0.01 -0.04 1.69 1.49 1x5yA10 LYS 28 HD3 -0.07 0.02 -0.00 -0.04 1.68 1.59 1x5yA10 LYS 28 HE2 -0.11 0.04 0.01 -0.04 2.99 2.89 1x5yA10 LYS 28 HE3 -0.12 -0.03 -0.00 -0.04 2.99 2.79 1x5yA10 TRP 29 H -0.57 0.49 0.11 -0.55 7.97 7.45 1x5yA10 TRP 29 HA 0.01 0.32 0.51 -0.75 4.62 4.70 1x5yA10 TRP 29 HB2 -0.10 0.04 -0.09 -0.04 3.23 3.04 1x5yA10 TRP 29 HB3 -0.08 -0.11 -0.26 -0.04 3.23 2.74 1x5yA10 TRP 29 HD1 -0.27 0.22 -0.50 -0.04 7.22 6.63 1x5yA10 TRP 29 HE1 -0.50 0.05 -0.26 -0.04 10.20 9.45 1x5yA10 TRP 29 HE3 -0.06 -0.03 -0.34 -0.04 7.59 7.12 1x5yA10 TRP 29 HZ2 0.08 0.14 -0.16 -0.04 7.44 7.45 1x5yA10 TRP 29 HZ3 0.02 -0.04 -0.28 -0.04 7.13 6.79 1x5yA10 TRP 29 HH2 0.02 -0.00 -0.23 -0.04 7.19 6.94 1x5yA10 ARG 30 H 0.33 0.76 0.30 -0.55 8.46 9.30 1x5yA10 ARG 30 HA 0.03 0.19 1.06 -0.75 4.34 4.86 1x5yA10 ARG 30 HB2 0.10 -0.01 -0.02 -0.04 1.90 1.93 1x5yA10 ARG 30 HB3 -0.12 0.07 0.07 -0.04 1.80 1.78 1x5yA10 ARG 30 HG2 0.00 -0.00 -0.32 -0.04 1.67 1.31 1x5yA10 ARG 30 HG3 -0.60 -0.08 -0.05 -0.04 1.67 0.91 1x5yA10 ARG 30 HD2 -0.23 -0.06 0.00 -0.04 3.22 2.89 1x5yA10 ARG 30 HD3 -0.11 0.04 0.09 -0.04 3.22 3.20 1x5yA10 PRO 31 HA 0.28 0.11 0.52 -0.51 4.44 4.84 1x5yA10 PRO 31 HB2 0.11 0.13 0.02 -0.04 2.28 2.50 1x5yA10 PRO 31 HB3 0.17 0.00 0.08 -0.04 2.02 2.23 1x5yA10 PRO 31 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 1x5yA10 PRO 31 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 1x5yA10 PRO 31 HD2 -0.01 0.07 0.21 -0.04 3.68 3.92 1x5yA10 PRO 31 HD3 0.01 0.14 0.26 -0.04 3.65 4.02 1x5yA10 PRO 32 HA 0.10 0.15 0.45 -0.51 4.44 4.64 1x5yA10 PRO 32 HB2 0.06 -0.26 -0.03 -0.04 2.28 2.01 1x5yA10 PRO 32 HB3 0.09 0.33 -0.01 -0.04 2.02 2.39 1x5yA10 PRO 32 HG2 0.08 -0.07 -0.06 -0.04 2.03 1.93 1x5yA10 PRO 32 HG3 0.15 0.23 0.01 -0.04 2.03 2.37 1x5yA10 PRO 32 HD2 0.17 0.05 0.14 -0.04 3.68 4.00 1x5yA10 PRO 32 HD3 0.34 0.16 0.17 -0.04 3.65 4.27 1x5yA10 ASP 33 H 0.05 0.06 0.15 -0.55 8.40 8.12 1x5yA10 ASP 33 HA 0.04 0.27 0.86 -0.75 4.63 5.04 1x5yA10 ASP 33 HB2 0.04 0.05 0.03 -0.04 2.71 2.80 1x5yA10 ASP 33 HB3 0.04 -0.03 0.08 -0.04 2.70 2.75 1x5yA10 ARG 34 H 0.03 0.00 0.04 -0.55 8.46 7.98 1x5yA10 ARG 34 HA 0.02 0.23 0.89 -0.75 4.34 4.73 1x5yA10 ARG 34 HB2 0.02 -0.05 0.17 -0.04 1.90 2.00 1x5yA10 ARG 34 HB3 0.01 0.08 0.08 -0.04 1.80 1.93 1x5yA10 ARG 34 HG2 0.01 0.04 -0.02 -0.04 1.67 1.66 1x5yA10 ARG 34 HG3 0.01 0.06 -0.13 -0.04 1.67 1.57 1x5yA10 ARG 34 HD2 0.01 0.03 -0.05 -0.04 3.22 3.17 1x5yA10 ARG 34 HD3 0.02 -0.09 -0.00 -0.04 3.22 3.11 1x5yA10 ILE 35 H 0.02 0.30 -0.28 -0.55 8.25 7.74 1x5yA10 ILE 35 HA 0.01 0.02 0.33 -0.75 4.18 3.79 1x5yA10 ILE 35 HB 0.01 -0.01 0.04 -0.04 1.89 1.89 1x5yA10 ILE 35 HG12 0.03 0.06 -0.17 -0.04 1.49 1.37 1x5yA10 ILE 35 HG13 0.03 0.03 -0.05 -0.04 1.21 1.18 1x5yA10 ILE 35 HG23 0.01 0.00 -0.20 -0.04 0.93 0.69 1x5yA10 ILE 35 HD13 0.05 -0.01 -0.15 -0.04 0.88 0.72 1x5yA10 GLY 36 H 0.01 0.15 -0.04 -0.55 8.43 8.00 1x5yA10 GLY 36 HA2 -0.00 0.02 0.19 -0.51 4.01 3.71 1x5yA10 GLY 36 HA3 -0.01 0.24 0.85 -0.51 4.01 4.58 1x5yA10 ALA 37 H -0.01 0.27 0.13 -0.55 8.40 8.24 1x5yA10 ALA 37 HA -0.00 0.19 0.93 -0.75 4.34 4.70 1x5yA10 ALA 37 HB3 -0.01 0.01 0.01 -0.04 1.41 1.39 1x5yA10 GLY 38 H -0.00 0.17 0.06 -0.55 8.43 8.10 1x5yA10 GLY 38 HA2 -0.00 0.01 0.39 -0.51 4.01 3.89 1x5yA10 GLY 38 HA3 -0.01 0.12 0.53 -0.51 4.01 4.14 1x5yA10 GLY 39 H -0.01 0.52 -0.23 -0.55 8.43 8.16 1x5yA10 GLY 39 HA2 0.00 -0.05 0.09 -0.51 4.01 3.54 1x5yA10 GLY 39 HA3 0.00 0.23 0.76 -0.51 4.01 4.49 1x5yA10 ILE 40 H 0.00 0.12 0.11 -0.55 8.25 7.93 1x5yA10 ILE 40 HA -0.07 0.12 0.80 -0.75 4.18 4.28 1x5yA10 ILE 40 HB -0.05 -0.04 0.06 -0.04 1.89 1.81 1x5yA10 ILE 40 HG12 -0.21 -0.00 -0.01 -0.04 1.49 1.23 1x5yA10 ILE 40 HG13 -0.23 0.10 0.21 -0.04 1.21 1.25 1x5yA10 ILE 40 HG23 0.05 0.01 0.01 -0.04 0.93 0.96 1x5yA10 ILE 40 HD13 -0.59 0.00 0.02 -0.04 0.88 0.28 1x5yA10 ASP 41 H -0.09 0.27 0.27 -0.55 8.40 8.30 1x5yA10 ASP 41 HA -0.01 0.13 0.63 -0.75 4.63 4.62 1x5yA10 ASP 41 HB2 -0.06 -0.02 0.07 -0.04 2.71 2.66 1x5yA10 ASP 41 HB3 -0.03 0.03 -0.13 -0.04 2.70 2.53 1x5yA10 GLY 42 H -0.14 0.19 0.14 -0.55 8.43 8.08 1x5yA10 GLY 42 HA2 0.12 0.13 0.26 -0.51 4.01 4.01 1x5yA10 GLY 42 HA3 0.06 0.25 0.43 -0.51 4.01 4.24 1x5yA10 TYR 43 H 0.18 0.28 0.14 -0.55 8.29 8.34 1x5yA10 TYR 43 HA -0.12 0.10 0.87 -0.75 4.56 4.67 1x5yA10 TYR 43 HB2 0.21 0.01 -0.14 -0.04 3.06 3.10 1x5yA10 TYR 43 HB3 -0.59 -0.05 -0.24 -0.04 2.98 2.06 1x5yA10 TYR 43 HD2 -0.02 -0.05 -0.58 -0.04 7.15 6.46 1x5yA10 TYR 43 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.70 1x5yA10 LEU 44 H -0.06 0.96 0.38 -0.55 8.37 9.11 1x5yA10 LEU 44 HA -0.05 0.17 0.93 -0.75 4.35 4.64 1x5yA10 LEU 44 HB2 -0.07 0.04 0.14 -0.04 1.64 1.71 1x5yA10 LEU 44 HB3 -0.05 0.01 -0.07 -0.04 1.64 1.49 1x5yA10 LEU 44 HG -0.05 -0.07 -0.13 -0.04 1.64 1.35 1x5yA10 LEU 44 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.80 1x5yA10 LEU 44 HD23 -0.03 0.03 -0.13 -0.04 0.89 0.71 1x5yA10 VAL 45 H -0.09 0.21 0.18 -0.55 8.24 7.99 1x5yA10 VAL 45 HA -0.01 0.42 1.09 -0.75 4.13 4.88 1x5yA10 VAL 45 HB -0.05 -0.10 0.09 -0.04 2.12 2.02 1x5yA10 VAL 45 HG13 0.19 0.03 -0.17 -0.04 0.97 0.98 1x5yA10 VAL 45 HG23 0.02 0.01 -0.20 -0.04 0.95 0.74 1x5yA10 GLU 46 H 0.14 0.59 0.27 -0.55 8.60 9.06 1x5yA10 GLU 46 HA 0.23 0.12 1.12 -0.75 4.29 5.02 1x5yA10 GLU 46 HB2 0.10 -0.04 -0.11 -0.04 2.09 2.00 1x5yA10 GLU 46 HB3 0.20 0.05 -0.43 -0.04 1.99 1.78 1x5yA10 GLU 46 HG2 0.05 0.02 -0.35 -0.04 2.34 2.02 1x5yA10 GLU 46 HG3 0.04 -0.11 -0.90 -0.04 2.34 1.34 1x5yA10 TYR 47 H 0.09 0.62 0.29 -0.55 8.29 8.74 1x5yA10 TYR 47 HA 0.41 0.41 1.11 -0.75 4.56 5.74 1x5yA10 TYR 47 HB2 0.04 -0.01 -0.13 -0.04 3.06 2.92 1x5yA10 TYR 47 HB3 0.54 -0.08 -0.11 -0.04 2.98 3.28 1x5yA10 TYR 47 HD2 0.11 -0.09 -0.16 -0.04 7.15 6.98 1x5yA10 TYR 47 HE2 0.08 0.04 -0.19 -0.04 6.85 6.75 1x5yA10 CYS 48 H -0.50 0.48 0.24 -0.55 8.50 8.17 1x5yA10 CYS 48 HA -0.53 0.21 1.02 -0.75 4.58 4.54 1x5yA10 CYS 48 HB2 -2.51 -0.05 -0.29 -0.04 2.97 0.07 1x5yA10 CYS 48 HB3 -2.42 -0.02 0.01 -0.04 2.97 0.50 1x5yA10 LEU 49 H -0.20 0.17 0.11 -0.55 8.37 7.90 1x5yA10 LEU 49 HA -0.12 0.04 0.48 -0.75 4.35 4.01 1x5yA10 LEU 49 HB2 -0.07 -0.04 0.11 -0.04 1.64 1.59 1x5yA10 LEU 49 HB3 -0.05 0.08 0.02 -0.04 1.64 1.66 1x5yA10 LEU 49 HG 0.12 -0.05 -0.05 -0.04 1.64 1.62 1x5yA10 LEU 49 HD13 0.08 0.01 0.03 -0.04 0.93 1.00 1x5yA10 LEU 49 HD23 0.02 0.01 -0.02 -0.04 0.89 0.87 1x5yA10 GLU 50 H -0.12 0.24 0.21 -0.55 8.60 8.39 1x5yA10 GLU 50 HA -0.13 0.03 0.43 -0.75 4.29 3.87 1x5yA10 GLU 50 HB2 -0.09 0.28 0.30 -0.04 2.09 2.54 1x5yA10 GLU 50 HB3 -0.07 -0.09 0.20 -0.04 1.99 1.99 1x5yA10 GLU 50 HG2 -0.05 -0.03 0.01 -0.04 2.34 2.23 1x5yA10 GLU 50 HG3 -0.06 0.03 -0.19 -0.04 2.34 2.09 1x5yA10 GLY 51 H -0.09 0.16 0.17 -0.55 8.43 8.12 1x5yA10 GLY 51 HA2 -0.05 -0.03 0.38 -0.51 4.01 3.80 1x5yA10 GLY 51 HA3 -0.05 0.12 0.67 -0.51 4.01 4.24 1x5yA10 SER 52 H -0.12 0.58 -0.49 -0.55 8.46 7.87 1x5yA10 SER 52 HA -0.08 0.07 0.58 -0.75 4.49 4.31 1x5yA10 SER 52 HB2 -0.09 -0.00 0.05 -0.04 3.95 3.86 1x5yA10 SER 52 HB3 -0.18 0.18 0.10 -0.04 3.93 3.99 1x5yA10 GLU 53 H -0.07 0.11 0.15 -0.55 8.60 8.24 1x5yA10 GLU 53 HA -0.09 0.26 0.87 -0.75 4.29 4.58 1x5yA10 GLU 53 HB2 -0.02 0.01 0.02 -0.04 2.09 2.06 1x5yA10 GLU 53 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1x5yA10 GLU 53 HG2 0.06 -0.02 0.09 -0.04 2.34 2.43 1x5yA10 GLU 53 HG3 0.00 0.07 -0.01 -0.04 2.34 2.36 1x5yA10 GLU 54 H -0.13 0.08 -0.07 -0.55 8.60 7.93 1x5yA10 GLU 54 HA 0.05 0.22 0.99 -0.75 4.29 4.81 1x5yA10 GLU 54 HB2 -0.01 0.00 -0.04 -0.04 2.09 1.99 1x5yA10 GLU 54 HB3 -0.06 -0.05 0.10 -0.04 1.99 1.94 1x5yA10 GLU 54 HG2 -0.04 -0.02 -0.21 -0.04 2.34 2.04 1x5yA10 GLU 54 HG3 0.02 0.13 -0.23 -0.04 2.34 2.22 1x5yA10 TRP 55 H 0.31 0.18 0.01 -0.55 7.97 7.93 1x5yA10 TRP 55 HA -0.13 0.13 0.39 -0.75 4.62 4.25 1x5yA10 TRP 55 HB2 -0.06 -0.02 0.00 -0.04 3.23 3.12 1x5yA10 TRP 55 HB3 -0.07 0.01 -0.30 -0.04 3.23 2.83 1x5yA10 TRP 55 HD1 -0.03 0.04 -0.13 -0.04 7.22 7.05 1x5yA10 TRP 55 HE1 -0.02 0.02 -0.11 -0.04 10.20 10.04 1x5yA10 TRP 55 HE3 0.01 0.08 -0.57 -0.04 7.59 7.07 1x5yA10 TRP 55 HZ2 -0.01 0.01 -0.09 -0.04 7.44 7.31 1x5yA10 TRP 55 HZ3 0.05 0.08 -0.26 -0.04 7.13 6.96 1x5yA10 TRP 55 HH2 -0.00 -0.04 -0.18 -0.04 7.19 6.93 1x5yA10 VAL 56 H -0.41 0.82 0.39 -0.55 8.24 8.48 1x5yA10 VAL 56 HA -0.13 0.15 0.67 -0.75 4.13 4.06 1x5yA10 VAL 56 HB -1.49 -0.01 0.14 -0.04 2.12 0.72 1x5yA10 VAL 56 HG13 -0.04 0.02 -0.06 -0.04 0.97 0.86 1x5yA10 VAL 56 HG23 -0.20 0.01 0.01 -0.04 0.95 0.72 1x5yA10 PRO 57 HA 0.07 0.09 0.61 -0.51 4.44 4.70 1x5yA10 PRO 57 HB2 0.05 0.02 -0.16 -0.04 2.28 2.15 1x5yA10 PRO 57 HB3 0.02 0.04 0.00 -0.04 2.02 2.05 1x5yA10 PRO 57 HG2 0.04 0.00 0.07 -0.04 2.03 2.10 1x5yA10 PRO 57 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1x5yA10 PRO 57 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 1x5yA10 PRO 57 HD3 -0.02 0.20 0.25 -0.04 3.65 4.03 1x5yA10 ALA 58 H 0.22 0.75 0.52 -0.55 8.40 9.35 1x5yA10 ALA 58 HA 0.46 0.07 0.46 -0.75 4.34 4.58 1x5yA10 ALA 58 HB3 0.32 -0.00 -0.07 -0.04 1.41 1.62 1x5yA10 ASN 59 H -0.04 0.25 0.06 -0.55 8.53 8.26 1x5yA10 ASN 59 HA 0.06 0.18 1.05 -0.75 4.76 5.30 1x5yA10 ASN 59 HB2 -0.27 0.17 0.12 -0.04 2.88 2.86 1x5yA10 ASN 59 HB3 -1.35 -0.05 0.03 -0.04 2.79 1.38 1x5yA10 ASN 59 HD21 -0.23 0.16 0.33 -0.04 7.03 7.24 1x5yA10 ASN 59 HD22 -0.12 0.20 0.33 -0.04 7.74 8.11 1x5yA10 LYS 60 H 0.06 0.16 0.10 -0.55 8.42 8.19 1x5yA10 LYS 60 HA 0.03 0.07 0.34 -0.75 4.32 4.00 1x5yA10 LYS 60 HB2 0.06 0.01 0.14 -0.04 1.87 2.03 1x5yA10 LYS 60 HB3 0.04 -0.01 0.02 -0.04 1.79 1.80 1x5yA10 LYS 60 HG2 0.03 -0.01 0.00 -0.04 1.46 1.44 1x5yA10 LYS 60 HG3 0.03 0.03 0.08 -0.04 1.46 1.56 1x5yA10 LYS 60 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 1x5yA10 LYS 60 HD3 0.05 0.00 0.03 -0.04 1.68 1.72 1x5yA10 LYS 60 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 1x5yA10 LYS 60 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 1x5yA10 GLU 61 H 0.01 0.01 -0.20 -0.55 8.60 7.88 1x5yA10 GLU 61 HA 0.00 0.27 0.94 -0.75 4.29 4.75 1x5yA10 GLU 61 HB2 0.02 0.09 0.02 -0.04 2.09 2.18 1x5yA10 GLU 61 HB3 0.02 -0.06 -0.07 -0.04 1.99 1.84 1x5yA10 GLU 61 HG2 0.04 -0.12 -0.03 -0.04 2.34 2.19 1x5yA10 GLU 61 HG3 0.04 0.12 -0.37 -0.04 2.34 2.09 1x5yA10 PRO 62 HA -0.00 0.26 0.65 -0.51 4.44 4.84 1x5yA10 PRO 62 HB2 0.01 0.01 -0.04 -0.04 2.28 2.21 1x5yA10 PRO 62 HB3 -0.02 -0.04 -0.20 -0.04 2.02 1.72 1x5yA10 PRO 62 HG2 -0.00 0.06 -0.01 -0.04 2.03 2.03 1x5yA10 PRO 62 HG3 -0.02 0.01 -0.02 -0.04 2.03 1.95 1x5yA10 PRO 62 HD2 0.01 0.07 0.15 -0.04 3.68 3.87 1x5yA10 PRO 62 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 1x5yA10 VAL 63 H 0.09 0.19 0.31 -0.55 8.24 8.27 1x5yA10 VAL 63 HA 0.11 0.05 0.42 -0.75 4.13 3.96 1x5yA10 VAL 63 HB 0.19 -0.14 0.24 -0.04 2.12 2.36 1x5yA10 VAL 63 HG13 0.18 0.01 0.12 -0.04 0.97 1.23 1x5yA10 VAL 63 HG23 0.41 0.05 -0.03 -0.04 0.95 1.34 1x5yA10 GLU 64 H 0.11 -0.05 0.25 -0.55 8.60 8.36 1x5yA10 GLU 64 HA 0.12 0.35 0.98 -0.75 4.29 4.99 1x5yA10 GLU 64 HB2 0.05 0.00 0.04 -0.04 2.09 2.15 1x5yA10 GLU 64 HB3 0.06 0.08 0.07 -0.04 1.99 2.16 1x5yA10 GLU 64 HG2 0.06 -0.03 0.16 -0.04 2.34 2.49 1x5yA10 GLU 64 HG3 0.04 -0.10 0.14 -0.04 2.34 2.38 1x5yA10 ARG 65 H 0.05 -0.08 0.18 -0.55 8.46 8.06 1x5yA10 ARG 65 HA -0.00 0.18 0.55 -0.75 4.34 4.31 1x5yA10 ARG 65 HB2 -0.06 0.01 0.13 -0.04 1.90 1.94 1x5yA10 ARG 65 HB3 -0.16 -0.01 0.05 -0.04 1.80 1.65 1x5yA10 ARG 65 HG2 -0.02 0.04 -0.00 -0.04 1.67 1.65 1x5yA10 ARG 65 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 1x5yA10 ARG 65 HD2 -0.10 0.01 0.01 -0.04 3.22 3.10 1x5yA10 ARG 65 HD3 -0.06 0.03 0.02 -0.04 3.22 3.17 1x5yA10 CYS 66 H -0.25 0.15 0.06 -0.55 8.50 7.91 1x5yA10 CYS 66 HA -1.07 0.17 0.58 -0.75 4.58 3.50 1x5yA10 CYS 66 HB2 -0.42 0.09 0.28 -0.04 2.97 2.88 1x5yA10 CYS 66 HB3 -0.68 -0.01 -0.22 -0.04 2.97 2.02 1x5yA10 GLY 67 H -0.94 0.42 -0.49 -0.55 8.43 6.88 1x5yA10 GLY 67 HA2 -0.83 0.07 0.40 -0.51 4.01 3.14 1x5yA10 GLY 67 HA3 -0.45 0.06 0.43 -0.51 4.01 3.54 1x5yA10 PHE 68 H -0.05 0.46 0.31 -0.55 8.34 8.51 1x5yA10 PHE 68 HA -0.06 0.12 0.61 -0.75 4.62 4.53 1x5yA10 PHE 68 HB2 0.15 0.08 -0.27 -0.04 3.15 3.07 1x5yA10 PHE 68 HB3 0.17 -0.03 -0.15 -0.04 3.06 3.01 1x5yA10 PHE 68 HD2 0.05 -0.02 -0.12 -0.04 7.28 7.15 1x5yA10 PHE 68 HE2 0.05 -0.02 -0.10 -0.04 7.38 7.28 1x5yA10 PHE 68 HZ 0.05 0.04 0.03 -0.04 7.32 7.40 1x5yA10 THR 69 H -1.66 0.23 0.16 -0.55 8.28 6.46 1x5yA10 THR 69 HA -0.25 0.30 1.16 -0.75 4.39 4.85 1x5yA10 THR 69 HB -0.42 -0.05 0.11 -0.04 4.32 3.92 1x5yA10 THR 69 HG23 -0.19 0.03 -0.11 -0.04 1.22 0.91 1x5yA10 VAL 70 H -0.18 0.34 0.20 -0.55 8.24 8.05 1x5yA10 VAL 70 HA 0.08 0.19 0.74 -0.75 4.13 4.39 1x5yA10 VAL 70 HB -0.18 -0.07 -0.03 -0.04 2.12 1.80 1x5yA10 VAL 70 HG13 -0.08 0.06 -0.03 -0.04 0.97 0.89 1x5yA10 VAL 70 HG23 -0.02 -0.00 -0.17 -0.04 0.95 0.71 1x5yA10 LYS 71 H -0.00 0.29 0.23 -0.55 8.42 8.38 1x5yA10 LYS 71 HA -0.04 0.27 0.97 -0.75 4.32 4.76 1x5yA10 LYS 71 HB2 -0.02 -0.08 0.16 -0.04 1.87 1.89 1x5yA10 LYS 71 HB3 -0.05 0.00 -0.13 -0.04 1.79 1.57 1x5yA10 LYS 71 HG2 0.04 0.02 0.07 -0.04 1.46 1.55 1x5yA10 LYS 71 HG3 0.02 0.00 -0.09 -0.04 1.46 1.36 1x5yA10 LYS 71 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 1x5yA10 LYS 71 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.59 1x5yA10 LYS 71 HE2 -0.08 -0.04 -0.06 -0.04 2.99 2.76 1x5yA10 LYS 71 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 1x5yA10 ASP 72 H -0.01 0.14 0.22 -0.55 8.40 8.20 1x5yA10 ASP 72 HA 0.00 -0.04 0.43 -0.75 4.63 4.26 1x5yA10 ASP 72 HB2 0.03 0.12 -0.22 -0.04 2.71 2.60 1x5yA10 ASP 72 HB3 0.04 0.01 0.19 -0.04 2.70 2.89 1x5yA10 LEU 73 H -0.01 0.16 0.12 -0.55 8.37 8.09 1x5yA10 LEU 73 HA -0.02 0.20 0.67 -0.75 4.35 4.44 1x5yA10 LEU 73 HB2 0.00 -0.04 -0.31 -0.04 1.64 1.25 1x5yA10 LEU 73 HB3 -0.01 0.06 -0.12 -0.04 1.64 1.52 1x5yA10 LEU 73 HG -0.07 -0.12 -1.36 -0.04 1.64 0.06 1x5yA10 LEU 73 HD13 0.07 -0.06 -0.50 -0.04 0.93 0.40 1x5yA10 LEU 73 HD23 -0.30 0.03 -0.12 -0.04 0.89 0.46 1x5yA10 PRO 74 HA 0.00 0.01 0.56 -0.51 4.44 4.50 1x5yA10 PRO 74 HB2 -0.00 0.10 -0.10 -0.04 2.28 2.24 1x5yA10 PRO 74 HB3 0.00 0.00 0.03 -0.04 2.02 2.02 1x5yA10 PRO 74 HG2 -0.01 0.01 0.03 -0.04 2.03 2.02 1x5yA10 PRO 74 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 1x5yA10 PRO 74 HD2 -0.01 0.10 0.11 -0.04 3.68 3.84 1x5yA10 PRO 74 HD3 0.01 0.16 0.12 -0.04 3.65 3.90 1x5yA10 THR 75 H 0.00 0.04 0.21 -0.55 8.28 7.98 1x5yA10 THR 75 HA 0.00 0.20 0.55 -0.75 4.39 4.39 1x5yA10 THR 75 HB 0.00 -0.07 0.18 -0.04 4.32 4.39 1x5yA10 THR 75 HG23 0.00 0.01 0.10 -0.04 1.22 1.29 1x5yA10 GLY 76 H 0.00 0.68 0.55 -0.55 8.43 9.12 1x5yA10 GLY 76 HA2 -0.00 -0.02 0.42 -0.51 4.01 3.89 1x5yA10 GLY 76 HA3 -0.00 -0.03 0.65 -0.51 4.01 4.11 1x5yA10 ALA 77 H -0.01 0.49 0.24 -0.55 8.40 8.57 1x5yA10 ALA 77 HA -0.03 0.08 0.92 -0.75 4.34 4.56 1x5yA10 ALA 77 HB3 -0.02 -0.02 -0.08 -0.04 1.41 1.24 1x5yA10 ARG 78 H -0.04 0.13 0.10 -0.55 8.46 8.09 1x5yA10 ARG 78 HA -0.06 0.28 0.42 -0.75 4.34 4.23 1x5yA10 ARG 78 HB2 -0.05 -0.03 0.20 -0.04 1.90 1.98 1x5yA10 ARG 78 HB3 -0.06 -0.01 0.00 -0.04 1.80 1.69 1x5yA10 ARG 78 HG2 -0.03 0.01 -0.12 -0.04 1.67 1.49 1x5yA10 ARG 78 HG3 -0.03 0.00 -0.24 -0.04 1.67 1.37 1x5yA10 ARG 78 HD2 -0.02 0.04 -0.05 -0.04 3.22 3.15 1x5yA10 ARG 78 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16 1x5yA10 ILE 79 H -0.17 0.66 0.40 -0.55 8.25 8.60 1x5yA10 ILE 79 HA -0.21 0.20 0.96 -0.75 4.18 4.37 1x5yA10 ILE 79 HB -0.36 0.01 0.04 -0.04 1.89 1.54 1x5yA10 ILE 79 HG12 -0.06 -0.09 -0.16 -0.04 1.49 1.14 1x5yA10 ILE 79 HG13 -0.09 0.05 -0.45 -0.04 1.21 0.68 1x5yA10 ILE 79 HG23 -0.18 0.00 -0.28 -0.04 0.93 0.43 1x5yA10 ILE 79 HD13 -0.03 0.02 -0.09 -0.04 0.88 0.74 1x5yA10 LEU 80 H -0.31 0.50 0.22 -0.55 8.37 8.23 1x5yA10 LEU 80 HA -0.13 0.11 0.85 -0.75 4.35 4.43 1x5yA10 LEU 80 HB2 -0.25 0.06 0.15 -0.04 1.64 1.55 1x5yA10 LEU 80 HB3 0.33 0.04 -0.06 -0.04 1.64 1.90 1x5yA10 LEU 80 HG -0.07 -0.06 -0.19 -0.04 1.64 1.29 1x5yA10 LEU 80 HD13 0.06 0.01 -0.06 -0.04 0.93 0.90 1x5yA10 LEU 80 HD23 0.06 0.02 -0.22 -0.04 0.89 0.71 1x5yA10 PHE 81 H 0.12 0.20 0.17 -0.55 8.34 8.28 1x5yA10 PHE 81 HA 0.35 0.19 0.82 -0.75 4.62 5.23 1x5yA10 PHE 81 HB2 0.15 0.01 0.05 -0.04 3.15 3.32 1x5yA10 PHE 81 HB3 0.18 0.01 -0.14 -0.04 3.06 3.08 1x5yA10 PHE 81 HD2 0.17 0.03 -0.13 -0.04 7.28 7.31 1x5yA10 PHE 81 HE2 -0.02 -0.00 -0.13 -0.04 7.38 7.20 1x5yA10 PHE 81 HZ -0.02 0.00 -0.17 -0.04 7.32 7.09 1x5yA10 ARG 82 H 0.39 0.41 0.20 -0.55 8.46 8.90 1x5yA10 ARG 82 HA 0.05 0.23 0.68 -0.75 4.34 4.55 1x5yA10 ARG 82 HB2 -0.27 -0.05 -0.12 -0.04 1.90 1.41 1x5yA10 ARG 82 HB3 -0.29 0.00 -0.22 -0.04 1.80 1.25 1x5yA10 ARG 82 HG2 -0.42 0.09 -0.03 -0.04 1.67 1.27 1x5yA10 ARG 82 HG3 0.02 -0.19 0.19 -0.04 1.67 1.65 1x5yA10 ARG 82 HD2 -0.24 -0.02 -0.20 -0.04 3.22 2.72 1x5yA10 ARG 82 HD3 -0.47 -0.02 -0.15 -0.04 3.22 2.54 1x5yA10 VAL 83 H -0.13 0.20 0.02 -0.55 8.24 7.78 1x5yA10 VAL 83 HA -0.21 0.33 0.97 -0.75 4.13 4.46 1x5yA10 VAL 83 HB -0.41 0.03 -0.04 -0.04 2.12 1.65 1x5yA10 VAL 83 HG13 -1.48 0.00 -0.28 -0.04 0.97 -0.83 1x5yA10 VAL 83 HG23 -0.43 0.02 -0.31 -0.04 0.95 0.20 1x5yA10 VAL 84 H -0.13 0.53 0.23 -0.55 8.24 8.32 1x5yA10 VAL 84 HA -0.07 0.25 0.89 -0.75 4.13 4.44 1x5yA10 VAL 84 HB -0.10 -0.02 -0.04 -0.04 2.12 1.92 1x5yA10 VAL 84 HG13 -0.15 0.03 -0.27 -0.04 0.97 0.54 1x5yA10 VAL 84 HG23 -0.11 -0.04 0.04 -0.04 0.95 0.80 1x5yA10 GLY 85 H -0.03 0.23 0.09 -0.55 8.43 8.17 1x5yA10 GLY 85 HA2 -1.02 0.17 0.76 -0.51 4.01 3.40 1x5yA10 GLY 85 HA3 -0.61 0.07 0.35 -0.51 4.01 3.31 1x5yA10 VAL 86 H -0.29 0.15 0.18 -0.55 8.24 7.73 1x5yA10 VAL 86 HA -0.12 0.37 0.84 -0.75 4.13 4.47 1x5yA10 VAL 86 HB -0.08 0.03 0.09 -0.04 2.12 2.12 1x5yA10 VAL 86 HG13 -0.08 0.01 -0.03 -0.04 0.97 0.83 1x5yA10 VAL 86 HG23 -0.09 -0.04 -0.16 -0.04 0.95 0.62 1x5yA10 ASN 87 H -0.08 0.64 0.37 -0.55 8.53 8.92 1x5yA10 ASN 87 HA -0.06 0.04 0.38 -0.75 4.76 4.36 1x5yA10 ASN 87 HB2 -0.06 -0.10 0.22 -0.04 2.88 2.90 1x5yA10 ASN 87 HB3 -0.09 0.15 0.33 -0.04 2.79 3.14 1x5yA10 ASN 87 HD21 -0.05 0.11 -0.01 -0.04 7.03 7.03 1x5yA10 ASN 87 HD22 -0.06 -0.10 -0.05 -0.04 7.74 7.49 1x5yA10 ILE 88 H -0.04 0.22 0.18 -0.55 8.25 8.06 1x5yA10 ILE 88 HA -0.03 0.09 0.42 -0.75 4.18 3.91 1x5yA10 ILE 88 HB -0.02 0.01 0.16 -0.04 1.89 2.00 1x5yA10 ILE 88 HG12 -0.02 0.01 -0.04 -0.04 1.49 1.40 1x5yA10 ILE 88 HG13 -0.02 0.02 0.10 -0.04 1.21 1.27 1x5yA10 ILE 88 HG23 -0.02 -0.01 -0.00 -0.04 0.93 0.86 1x5yA10 ILE 88 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.84 1x5yA10 ALA 89 H -0.04 0.05 -0.26 -0.55 8.40 7.61 1x5yA10 ALA 89 HA -0.03 0.08 0.31 -0.75 4.34 3.95 1x5yA10 ALA 89 HB3 -0.04 0.00 -0.19 -0.04 1.41 1.15 1x5yA10 GLY 90 H -0.05 0.42 -0.79 -0.55 8.43 7.47 1x5yA10 GLY 90 HA2 -0.04 0.02 0.32 -0.51 4.01 3.79 1x5yA10 GLY 90 HA3 -0.04 0.12 0.90 -0.51 4.01 4.48 1x5yA10 ARG 91 H -0.05 0.28 0.14 -0.55 8.46 8.27 1x5yA10 ARG 91 HA -0.09 0.32 0.88 -0.75 4.34 4.69 1x5yA10 ARG 91 HB2 -0.08 0.06 -0.03 -0.04 1.90 1.81 1x5yA10 ARG 91 HB3 -0.07 -0.01 -0.12 -0.04 1.80 1.55 1x5yA10 ARG 91 HG2 -0.06 -0.03 -0.07 -0.04 1.67 1.48 1x5yA10 ARG 91 HG3 -0.06 -0.00 0.03 -0.04 1.67 1.60 1x5yA10 ARG 91 HD2 -0.07 -0.00 -0.16 -0.04 3.22 2.95 1x5yA10 ARG 91 HD3 -0.09 0.04 -0.12 -0.04 3.22 3.02 1x5yA10 SER 92 H -0.09 0.11 0.07 -0.55 8.46 8.00 1x5yA10 SER 92 HA -0.06 0.23 0.96 -0.75 4.49 4.86 1x5yA10 SER 92 HB2 -0.04 0.04 0.04 -0.04 3.95 3.95 1x5yA10 SER 92 HB3 -0.07 0.04 -0.14 -0.04 3.93 3.72 1x5yA10 GLU 93 H -0.05 0.10 0.15 -0.55 8.60 8.25 1x5yA10 GLU 93 HA -0.08 0.08 0.39 -0.75 4.29 3.93 1x5yA10 GLU 93 HB2 -0.04 -0.08 0.14 -0.04 2.09 2.07 1x5yA10 GLU 93 HB3 -0.06 0.10 0.03 -0.04 1.99 2.02 1x5yA10 GLU 93 HG2 -0.04 0.01 0.06 -0.04 2.34 2.34 1x5yA10 GLU 93 HG3 -0.05 0.03 0.08 -0.04 2.34 2.35 1x5yA10 PRO 94 HA -0.15 0.27 0.60 -0.51 4.44 4.65 1x5yA10 PRO 94 HB2 -0.29 -0.06 -0.02 -0.04 2.28 1.87 1x5yA10 PRO 94 HB3 -0.27 0.03 -0.02 -0.04 2.02 1.73 1x5yA10 PRO 94 HG2 -0.22 0.01 0.11 -0.04 2.03 1.89 1x5yA10 PRO 94 HG3 -0.25 0.05 0.06 -0.04 2.03 1.84 1x5yA10 PRO 94 HD2 -0.11 0.06 0.23 -0.04 3.68 3.82 1x5yA10 PRO 94 HD3 -0.12 0.15 0.20 -0.04 3.65 3.84 1x5yA10 ALA 95 H -0.14 0.61 0.35 -0.55 8.40 8.68 1x5yA10 ALA 95 HA -0.06 0.13 0.61 -0.75 4.34 4.27 1x5yA10 ALA 95 HB3 -0.09 -0.02 0.20 -0.04 1.41 1.46 1x5yA10 THR 96 H -0.08 0.47 -0.35 -0.55 8.28 7.77 1x5yA10 THR 96 HA 0.02 -0.00 0.35 -0.75 4.39 4.01 1x5yA10 THR 96 HB 0.02 0.02 -0.04 -0.04 4.32 4.28 1x5yA10 THR 96 HG23 0.13 0.00 -0.07 -0.04 1.22 1.25 1x5yA10 LEU 97 H 0.16 0.27 0.24 -0.55 8.37 8.50 1x5yA10 LEU 97 HA 0.09 0.12 0.55 -0.75 4.35 4.37 1x5yA10 LEU 97 HB2 0.19 -0.09 0.23 -0.04 1.64 1.93 1x5yA10 LEU 97 HB3 0.13 0.13 0.10 -0.04 1.64 1.96 1x5yA10 LEU 97 HG 0.23 0.06 -0.03 -0.04 1.64 1.86 1x5yA10 LEU 97 HD13 0.36 -0.06 -0.01 -0.04 0.93 1.18 1x5yA10 LEU 97 HD23 0.13 -0.05 -0.03 -0.04 0.89 0.89 1x5yA10 LEU 98 H 0.06 0.14 0.23 -0.55 8.37 8.25 1x5yA10 LEU 98 HA 0.04 0.09 0.40 -0.75 4.35 4.12 1x5yA10 LEU 98 HB2 0.04 -0.02 0.21 -0.04 1.64 1.84 1x5yA10 LEU 98 HB3 0.03 -0.01 0.01 -0.04 1.64 1.63 1x5yA10 LEU 98 HG 0.02 0.05 0.07 -0.04 1.64 1.74 1x5yA10 LEU 98 HD13 0.01 -0.01 0.04 -0.04 0.93 0.94 1x5yA10 LEU 98 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 1x5yA10 GLN 99 H 0.07 0.11 -0.13 -0.55 8.47 7.97 1x5yA10 GLN 99 HA 0.03 0.21 0.69 -0.75 4.36 4.54 1x5yA10 GLN 99 HB2 0.02 0.02 0.09 -0.04 2.15 2.25 1x5yA10 GLN 99 HB3 0.03 -0.01 -0.18 -0.04 2.02 1.82 1x5yA10 GLN 99 HG2 0.05 -0.14 -0.00 -0.04 2.40 2.27 1x5yA10 GLN 99 HG3 0.05 0.21 -0.23 -0.04 2.39 2.38 1x5yA10 GLN 99 HE21 0.04 -0.04 -0.00 -0.04 6.97 6.93 1x5yA10 GLN 99 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.65 1x5yA10 PRO 100 HA -0.05 0.14 0.47 -0.51 4.44 4.50 1x5yA10 PRO 100 HB2 -0.07 -0.05 -0.17 -0.04 2.28 1.95 1x5yA10 PRO 100 HB3 -0.07 0.03 -0.25 -0.04 2.02 1.69 1x5yA10 PRO 100 HG2 -0.02 0.01 -0.06 -0.04 2.03 1.92 1x5yA10 PRO 100 HG3 -0.02 0.06 -0.02 -0.04 2.03 2.00 1x5yA10 PRO 100 HD2 0.01 0.08 0.14 -0.04 3.68 3.87 1x5yA10 PRO 100 HD3 0.01 0.19 0.15 -0.04 3.65 3.96 1x5yA10 VAL 101 H -0.15 0.49 0.29 -0.55 8.24 8.32 1x5yA10 VAL 101 HA 0.03 0.17 0.99 -0.75 4.13 4.57 1x5yA10 VAL 101 HB 0.01 0.08 0.17 -0.04 2.12 2.33 1x5yA10 VAL 101 HG13 0.15 -0.01 -0.01 -0.04 0.97 1.06 1x5yA10 VAL 101 HG23 0.26 0.02 -0.10 -0.04 0.95 1.08 1x5yA10 THR 102 H 0.02 0.17 0.10 -0.55 8.28 8.02 1x5yA10 THR 102 HA -0.01 0.11 0.23 -0.75 4.39 3.96 1x5yA10 THR 102 HB 0.01 -0.02 0.04 -0.04 4.32 4.31 1x5yA10 THR 102 HG23 0.00 0.01 -0.21 -0.04 1.22 0.98 1x5yA10 ILE 103 H 0.04 -0.07 -0.22 -0.55 8.25 7.45 1x5yA10 ILE 103 HA 0.05 -0.04 0.31 -0.75 4.18 3.75 1x5yA10 ILE 103 HB 0.01 0.15 0.09 -0.04 1.89 2.09 1x5yA10 ILE 103 HG12 0.02 0.09 -0.37 -0.04 1.49 1.19 1x5yA10 ILE 103 HG13 0.02 0.03 -0.17 -0.04 1.21 1.05 1x5yA10 ILE 103 HG23 0.02 -0.02 -0.28 -0.04 0.93 0.62 1x5yA10 ILE 103 HD13 0.21 -0.03 -0.18 -0.04 0.88 0.84 1x5yA10 ARG 104 H 0.03 0.21 0.08 -0.55 8.46 8.22 1x5yA10 ARG 104 HA 0.01 0.00 0.44 -0.75 4.34 4.03 1x5yA10 ARG 104 HB2 0.01 -0.10 -0.53 -0.04 1.90 1.24 1x5yA10 ARG 104 HB3 0.01 0.01 -0.21 -0.04 1.80 1.57 1x5yA10 ARG 104 HG2 0.00 -0.03 0.05 -0.04 1.67 1.65 1x5yA10 ARG 104 HG3 0.00 0.02 0.28 -0.04 1.67 1.93 1x5yA10 ARG 104 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1x5yA10 ARG 104 HD3 0.00 0.10 -0.07 -0.04 3.22 3.21 1x5yA10 GLU 105 H 0.00 0.09 0.04 -0.55 8.60 8.19 1x5yA10 GLU 105 HA 0.00 0.40 0.93 -0.75 4.29 4.87 1x5yA10 GLU 105 HB2 -0.00 -0.15 -0.02 -0.04 2.09 1.87 1x5yA10 GLU 105 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.94 1x5yA10 GLU 105 HG2 -0.00 0.21 0.19 -0.04 2.34 2.69 1x5yA10 GLU 105 HG3 -0.01 -0.12 0.05 -0.04 2.34 2.22 1x5yA10 SER 106 H 0.00 0.28 0.24 -0.55 8.46 8.43 1x5yA10 SER 106 HA 0.00 0.18 0.97 -0.75 4.49 4.88 1x5yA10 SER 106 HB2 0.00 0.01 -0.02 -0.04 3.95 3.90 1x5yA10 SER 106 HB3 0.00 0.02 -0.08 -0.04 3.93 3.83 1x5yA10 GLY 107 H -0.00 0.20 0.17 -0.55 8.43 8.25 1x5yA10 GLY 107 HA2 -0.00 0.24 0.91 -0.51 4.01 4.65 1x5yA10 GLY 107 HA3 -0.00 0.02 0.24 -0.51 4.01 3.75 1x5yA10 PRO 108 HA -0.00 0.10 0.54 -0.51 4.44 4.57 1x5yA10 PRO 108 HB2 -0.00 0.01 0.12 -0.04 2.28 2.37 1x5yA10 PRO 108 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1x5yA10 PRO 108 HG2 -0.00 0.02 0.13 -0.04 2.03 2.14 1x5yA10 PRO 108 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 1x5yA10 PRO 108 HD2 -0.00 0.08 0.15 -0.04 3.68 3.87 1x5yA10 PRO 108 HD3 -0.00 0.18 0.23 -0.04 3.65 4.01 1x5yA10 SER 109 H -0.00 0.31 0.28 -0.55 8.46 8.50 1x5yA10 SER 109 HA -0.00 0.12 0.72 -0.75 4.49 4.58 1x5yA10 SER 109 HB2 -0.00 0.00 0.02 -0.04 3.95 3.93 1x5yA10 SER 109 HB3 -0.00 -0.01 0.12 -0.04 3.93 4.00 1x5yA10 SER 110 H -0.00 0.21 0.20 -0.55 8.46 8.33 1x5yA10 SER 110 HA -0.00 0.19 0.98 -0.75 4.49 4.91 1x5yA10 SER 110 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.93 1x5yA10 SER 110 HB3 -0.00 0.05 -0.08 -0.04 3.93 3.86 1x5yA10 GLY 111 H -0.00 0.15 0.05 -0.55 8.43 8.08 1x5yA10 GLY 111 HA2 -0.00 0.05 0.15 -0.51 4.01 3.71 1x5yA10 GLY 111 HA3 -0.00 0.24 0.67 -0.51 4.01 4.41