============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 28 1.040 -4.474 3.483 4.145 -99.200 -91.000 TRP6 28 1.020 -2.673 1.961 4.227 -99.200 -91.000 HIS 33 0.900 -20.886 6.754 7.518 -99.200 -91.000 TYR 42 0.840 -7.677 0.597 6.262 -99.200 -91.000 TYR 46 0.840 6.157 -6.736 -2.018 -99.200 -91.000 PHE 48 1.000 11.773 -7.038 -6.437 -99.200 -91.000 TRP 54 1.040 -0.356 -7.324 -8.628 -99.200 -91.000 TRP6 54 1.020 0.587 -5.265 -7.966 -99.200 -91.000 PHE 67 1.000 2.999 -3.014 5.360 -99.200 -91.000 PHE 79 1.000 5.041 -1.434 -10.947 -99.200 -91.000 TYR 95 0.840 -3.621 -1.472 -10.640 -99.200 -91.000 TYR 96 0.840 2.031 6.797 -6.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuwA9 GLY 1 HA2 -0.01 -0.12 0.24 -0.51 4.01 3.61 2yuwA9 GLY 1 HA3 -0.01 -0.03 0.17 -0.51 4.01 3.63 2yuwA9 SER 2 H -0.01 0.03 0.07 -0.55 8.46 8.01 2yuwA9 SER 2 HA -0.01 0.16 0.59 -0.75 4.49 4.47 2yuwA9 SER 2 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 2yuwA9 SER 2 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.83 2yuwA9 SER 3 H -0.01 0.22 0.13 -0.55 8.46 8.26 2yuwA9 SER 3 HA -0.01 0.08 0.75 -0.75 4.49 4.55 2yuwA9 SER 3 HB2 -0.01 -0.04 0.00 -0.04 3.95 3.87 2yuwA9 SER 3 HB3 -0.01 0.11 -0.14 -0.04 3.93 3.86 2yuwA9 GLY 4 H -0.01 0.08 0.02 -0.55 8.43 7.98 2yuwA9 GLY 4 HA2 -0.01 0.01 0.33 -0.51 4.01 3.84 2yuwA9 GLY 4 HA3 -0.01 0.21 0.81 -0.51 4.01 4.51 2yuwA9 SER 5 H -0.01 0.06 0.14 -0.55 8.46 8.10 2yuwA9 SER 5 HA -0.01 0.12 0.49 -0.75 4.49 4.33 2yuwA9 SER 5 HB2 -0.01 0.02 0.12 -0.04 3.95 4.04 2yuwA9 SER 5 HB3 -0.01 -0.10 0.01 -0.04 3.93 3.79 2yuwA9 SER 6 H -0.02 0.18 0.07 -0.55 8.46 8.14 2yuwA9 SER 6 HA -0.02 0.20 0.50 -0.75 4.49 4.42 2yuwA9 SER 6 HB2 -0.03 -0.02 -0.24 -0.04 3.95 3.62 2yuwA9 SER 6 HB3 -0.03 0.09 -0.57 -0.04 3.93 3.38 2yuwA9 GLY 7 H -0.01 0.03 -0.25 -0.55 8.43 7.65 2yuwA9 GLY 7 HA2 -0.00 0.02 0.26 -0.51 4.01 3.77 2yuwA9 GLY 7 HA3 -0.01 0.16 0.67 -0.51 4.01 4.32 2yuwA9 THR 8 H -0.01 0.24 -0.50 -0.55 8.28 7.46 2yuwA9 THR 8 HA 0.00 0.11 0.58 -0.75 4.39 4.32 2yuwA9 THR 8 HB -0.00 0.12 0.02 -0.04 4.32 4.42 2yuwA9 THR 8 HG23 -0.03 -0.01 -0.00 -0.04 1.22 1.13 2yuwA9 SER 9 H 0.02 0.13 0.15 -0.55 8.46 8.21 2yuwA9 SER 9 HA 0.00 0.14 0.67 -0.75 4.49 4.55 2yuwA9 SER 9 HB2 0.03 -0.12 0.14 -0.04 3.95 3.96 2yuwA9 SER 9 HB3 0.02 0.11 0.09 -0.04 3.93 4.11 2yuwA9 PRO 10 HA -0.03 -0.03 0.44 -0.51 4.44 4.32 2yuwA9 PRO 10 HB2 -0.05 0.18 -0.00 -0.04 2.28 2.37 2yuwA9 PRO 10 HB3 -0.05 -0.02 0.14 -0.04 2.02 2.05 2yuwA9 PRO 10 HG2 -0.01 0.03 -0.03 -0.04 2.03 1.97 2yuwA9 PRO 10 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2yuwA9 PRO 10 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 2yuwA9 PRO 10 HD3 -0.01 0.13 0.22 -0.04 3.65 3.94 2yuwA9 PRO 11 HA -0.01 0.17 0.42 -0.51 4.44 4.52 2yuwA9 PRO 11 HB2 -0.34 0.04 -0.09 -0.04 2.28 1.85 2yuwA9 PRO 11 HB3 -0.42 0.04 -0.05 -0.04 2.02 1.56 2yuwA9 PRO 11 HG2 -0.25 0.11 -0.10 -0.04 2.03 1.75 2yuwA9 PRO 11 HG3 -0.40 -0.01 -0.26 -0.04 2.03 1.32 2yuwA9 PRO 11 HD2 -0.11 0.13 0.22 -0.04 3.68 3.88 2yuwA9 PRO 11 HD3 -0.08 0.08 0.07 -0.04 3.65 3.68 2yuwA9 THR 12 H 0.04 0.28 0.14 -0.55 8.28 8.19 2yuwA9 THR 12 HA 0.02 0.15 0.74 -0.75 4.39 4.55 2yuwA9 THR 12 HB 0.03 -0.15 0.15 -0.04 4.32 4.31 2yuwA9 THR 12 HG23 0.02 0.02 -0.09 -0.04 1.22 1.12 2yuwA9 LEU 13 H 0.03 0.12 0.13 -0.55 8.37 8.11 2yuwA9 LEU 13 HA 0.04 0.03 0.30 -0.75 4.35 3.97 2yuwA9 LEU 13 HB2 0.07 0.10 -0.28 -0.04 1.64 1.49 2yuwA9 LEU 13 HB3 0.06 0.01 0.19 -0.04 1.64 1.86 2yuwA9 LEU 13 HG 0.03 -0.04 -0.02 -0.04 1.64 1.57 2yuwA9 LEU 13 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 2yuwA9 LEU 13 HD23 0.03 0.00 0.00 -0.04 0.89 0.88 2yuwA9 LEU 14 H 0.06 0.02 -0.15 -0.55 8.37 7.75 2yuwA9 LEU 14 HA 0.20 0.28 0.70 -0.75 4.35 4.77 2yuwA9 LEU 14 HB2 0.07 0.09 -0.03 -0.04 1.64 1.72 2yuwA9 LEU 14 HB3 0.09 -0.07 0.10 -0.04 1.64 1.72 2yuwA9 LEU 14 HG 0.07 -0.02 -0.07 -0.04 1.64 1.58 2yuwA9 LEU 14 HD13 0.32 -0.02 -0.24 -0.04 0.93 0.95 2yuwA9 LEU 14 HD23 0.24 0.02 -0.05 -0.04 0.89 1.06 2yuwA9 THR 15 H 0.18 0.63 0.39 -0.55 8.28 8.93 2yuwA9 THR 15 HA 0.35 0.10 0.75 -0.75 4.39 4.83 2yuwA9 THR 15 HB 0.10 0.01 -0.30 -0.04 4.32 4.10 2yuwA9 THR 15 HG23 0.07 0.02 -0.21 -0.04 1.22 1.06 2yuwA9 VAL 16 H 0.20 0.16 0.11 -0.55 8.24 8.16 2yuwA9 VAL 16 HA 0.04 0.06 0.80 -0.75 4.13 4.28 2yuwA9 VAL 16 HB 0.01 0.01 0.15 -0.04 2.12 2.24 2yuwA9 VAL 16 HG13 -0.04 0.00 -0.09 -0.04 0.97 0.81 2yuwA9 VAL 16 HG23 -0.23 -0.01 0.01 -0.04 0.95 0.69 2yuwA9 ASP 17 H 0.03 0.13 0.20 -0.55 8.40 8.22 2yuwA9 ASP 17 HA 0.01 0.03 0.31 -0.75 4.63 4.23 2yuwA9 ASP 17 HB2 -0.02 0.02 -0.12 -0.04 2.71 2.56 2yuwA9 ASP 17 HB3 -0.02 -0.09 -0.07 -0.04 2.70 2.48 2yuwA9 SER 18 H -0.01 0.31 0.07 -0.55 8.46 8.29 2yuwA9 SER 18 HA -0.01 0.22 0.68 -0.75 4.49 4.64 2yuwA9 SER 18 HB2 -0.02 0.03 -0.25 -0.04 3.95 3.68 2yuwA9 SER 18 HB3 -0.02 -0.06 -0.08 -0.04 3.93 3.73 2yuwA9 VAL 19 H -0.01 0.23 0.16 -0.55 8.24 8.06 2yuwA9 VAL 19 HA -0.02 -0.01 0.83 -0.75 4.13 4.17 2yuwA9 VAL 19 HB -0.02 0.03 0.05 -0.04 2.12 2.13 2yuwA9 VAL 19 HG13 -0.03 0.05 -0.16 -0.04 0.97 0.79 2yuwA9 VAL 19 HG23 -0.03 -0.02 -0.25 -0.04 0.95 0.61 2yuwA9 THR 20 H -0.02 0.64 0.29 -0.55 8.28 8.63 2yuwA9 THR 20 HA -0.02 0.07 0.95 -0.75 4.39 4.64 2yuwA9 THR 20 HB -0.02 -0.06 0.18 -0.04 4.32 4.38 2yuwA9 THR 20 HG23 -0.02 -0.06 0.05 -0.04 1.22 1.16 2yuwA9 ASP 21 H -0.01 0.09 -0.17 -0.55 8.40 7.76 2yuwA9 ASP 21 HA -0.01 0.16 -0.19 -0.75 4.63 3.84 2yuwA9 ASP 21 HB2 -0.01 0.08 0.12 -0.04 2.71 2.86 2yuwA9 ASP 21 HB3 -0.01 -0.19 0.20 -0.04 2.70 2.65 2yuwA9 THR 22 H -0.01 -0.19 -0.94 -0.55 8.28 6.59 2yuwA9 THR 22 HA -0.01 0.19 0.65 -0.75 4.39 4.47 2yuwA9 THR 22 HB -0.02 0.01 -0.02 -0.04 4.32 4.25 2yuwA9 THR 22 HG23 -0.01 -0.00 -0.05 -0.04 1.22 1.12 2yuwA9 THR 23 H -0.02 -0.04 0.07 -0.55 8.28 7.74 2yuwA9 THR 23 HA -0.03 0.21 0.75 -0.75 4.39 4.56 2yuwA9 THR 23 HB -0.05 0.32 0.06 -0.04 4.32 4.61 2yuwA9 THR 23 HG23 -0.04 0.02 -0.25 -0.04 1.22 0.91 2yuwA9 VAL 24 H -0.03 0.28 0.14 -0.55 8.24 8.07 2yuwA9 VAL 24 HA -0.02 0.01 1.01 -0.75 4.13 4.38 2yuwA9 VAL 24 HB -0.02 0.11 0.05 -0.04 2.12 2.21 2yuwA9 VAL 24 HG13 -0.03 0.02 -0.28 -0.04 0.97 0.63 2yuwA9 VAL 24 HG23 0.00 0.00 -0.10 -0.04 0.95 0.81 2yuwA9 THR 25 H -0.01 0.60 0.26 -0.55 8.28 8.58 2yuwA9 THR 25 HA 0.00 0.31 1.16 -0.75 4.39 5.12 2yuwA9 THR 25 HB -0.02 -0.15 0.07 -0.04 4.32 4.18 2yuwA9 THR 25 HG23 -0.04 0.02 -0.01 -0.04 1.22 1.14 2yuwA9 MET 26 H 0.07 0.60 0.40 -0.55 8.47 9.00 2yuwA9 MET 26 HA 0.07 0.08 1.14 -0.75 4.52 5.06 2yuwA9 MET 26 HB2 0.31 -0.03 0.03 -0.04 2.15 2.42 2yuwA9 MET 26 HB3 0.27 0.07 0.08 -0.04 2.03 2.41 2yuwA9 MET 26 HG2 0.12 -0.07 -0.35 -0.04 2.63 2.30 2yuwA9 MET 26 HG3 0.16 0.00 -0.13 -0.04 2.56 2.56 2yuwA9 MET 26 HE3 0.03 -0.01 -0.14 -0.04 2.10 1.95 2yuwA9 ARG 27 H 0.14 0.48 0.39 -0.55 8.46 8.93 2yuwA9 ARG 27 HA -0.31 0.21 0.90 -0.75 4.34 4.39 2yuwA9 ARG 27 HB2 -0.13 0.05 0.13 -0.04 1.90 1.90 2yuwA9 ARG 27 HB3 -0.07 -0.09 -0.17 -0.04 1.80 1.44 2yuwA9 ARG 27 HG2 0.04 0.03 -0.01 -0.04 1.67 1.69 2yuwA9 ARG 27 HG3 0.04 0.09 -0.16 -0.04 1.67 1.59 2yuwA9 ARG 27 HD2 -0.03 -0.04 -0.06 -0.04 3.22 3.05 2yuwA9 ARG 27 HD3 0.01 -0.02 -0.13 -0.04 3.22 3.05 2yuwA9 TRP 28 H -0.52 0.50 0.34 -0.55 7.97 7.75 2yuwA9 TRP 28 HA -0.03 0.32 0.61 -0.75 4.62 4.76 2yuwA9 TRP 28 HB2 -0.09 0.09 -0.04 -0.04 3.23 3.15 2yuwA9 TRP 28 HB3 -0.05 -0.04 -0.27 -0.04 3.23 2.82 2yuwA9 TRP 28 HD1 -0.33 0.06 -0.60 -0.04 7.22 6.32 2yuwA9 TRP 28 HE1 -1.50 0.04 -0.19 -0.04 10.20 8.50 2yuwA9 TRP 28 HE3 -0.03 -0.04 -0.36 -0.04 7.59 7.12 2yuwA9 TRP 28 HZ2 -0.07 0.13 -0.19 -0.04 7.44 7.27 2yuwA9 TRP 28 HZ3 0.03 -0.08 -0.27 -0.04 7.13 6.77 2yuwA9 TRP 28 HH2 0.04 -0.03 -0.34 -0.04 7.19 6.82 2yuwA9 ARG 29 H 0.23 0.52 0.17 -0.55 8.46 8.83 2yuwA9 ARG 29 HA 0.05 0.17 0.97 -0.75 4.34 4.77 2yuwA9 ARG 29 HB2 0.07 -0.02 -0.01 -0.04 1.90 1.91 2yuwA9 ARG 29 HB3 0.07 0.10 -0.01 -0.04 1.80 1.91 2yuwA9 ARG 29 HG2 0.00 0.04 0.03 -0.04 1.67 1.70 2yuwA9 ARG 29 HG3 0.02 -0.03 -0.14 -0.04 1.67 1.49 2yuwA9 ARG 29 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 2yuwA9 ARG 29 HD3 0.03 0.01 -0.00 -0.04 3.22 3.21 2yuwA9 PRO 30 HA 0.22 0.09 0.36 -0.51 4.44 4.60 2yuwA9 PRO 30 HB2 0.13 0.12 -0.03 -0.04 2.28 2.45 2yuwA9 PRO 30 HB3 0.23 0.01 0.06 -0.04 2.02 2.28 2yuwA9 PRO 30 HG2 0.08 0.04 -0.04 -0.04 2.03 2.08 2yuwA9 PRO 30 HG3 0.09 0.01 0.04 -0.04 2.03 2.13 2yuwA9 PRO 30 HD2 0.06 0.06 0.20 -0.04 3.68 3.95 2yuwA9 PRO 30 HD3 0.07 0.15 0.18 -0.04 3.65 4.01 2yuwA9 PRO 31 HA 0.06 0.08 0.39 -0.51 4.44 4.47 2yuwA9 PRO 31 HB2 0.05 -0.10 -0.04 -0.04 2.28 2.15 2yuwA9 PRO 31 HB3 0.05 0.33 0.01 -0.04 2.02 2.36 2yuwA9 PRO 31 HG2 0.05 -0.07 -0.09 -0.04 2.03 1.87 2yuwA9 PRO 31 HG3 0.06 0.09 0.02 -0.04 2.03 2.15 2yuwA9 PRO 31 HD2 0.16 0.06 0.13 -0.04 3.68 3.99 2yuwA9 PRO 31 HD3 0.19 0.18 0.08 -0.04 3.65 4.06 2yuwA9 ASP 32 H 0.06 0.13 0.14 -0.55 8.40 8.18 2yuwA9 ASP 32 HA 0.07 0.06 0.33 -0.75 4.63 4.33 2yuwA9 ASP 32 HB2 0.05 -0.01 0.17 -0.04 2.71 2.88 2yuwA9 ASP 32 HB3 0.07 -0.01 0.06 -0.04 2.70 2.78 2yuwA9 HIS 33 H 0.10 0.08 -0.32 -0.55 8.41 7.72 2yuwA9 HIS 33 HA 0.03 0.14 0.53 -0.75 4.63 4.57 2yuwA9 HIS 33 HB2 0.02 0.08 -0.31 -0.04 3.26 3.00 2yuwA9 HIS 33 HB3 0.01 -0.05 -0.13 -0.04 3.20 2.99 2yuwA9 HIS 33 HD2 0.02 0.08 0.12 -0.04 6.97 7.14 2yuwA9 HIS 33 HE1 0.01 -0.03 0.00 -0.04 7.75 7.69 2yuwA9 ILE 34 H -0.56 0.21 0.12 -0.55 8.25 7.47 2yuwA9 ILE 34 HA -0.07 0.12 0.89 -0.75 4.18 4.36 2yuwA9 ILE 34 HB -0.17 0.02 0.10 -0.04 1.89 1.79 2yuwA9 ILE 34 HG12 -0.04 0.02 -0.05 -0.04 1.49 1.38 2yuwA9 ILE 34 HG13 -0.03 0.03 -0.13 -0.04 1.21 1.04 2yuwA9 ILE 34 HG23 -0.07 -0.05 -0.17 -0.04 0.93 0.60 2yuwA9 ILE 34 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.68 2yuwA9 GLY 35 H -0.04 0.18 -0.00 -0.55 8.43 8.02 2yuwA9 GLY 35 HA2 -0.03 0.14 0.60 -0.51 4.01 4.21 2yuwA9 GLY 35 HA3 0.02 0.08 0.28 -0.51 4.01 3.88 2yuwA9 ALA 36 H -0.03 0.13 -0.07 -0.55 8.40 7.88 2yuwA9 ALA 36 HA -0.01 0.12 0.68 -0.75 4.34 4.38 2yuwA9 ALA 36 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.38 2yuwA9 ALA 37 H -0.02 0.19 0.09 -0.55 8.40 8.12 2yuwA9 ALA 37 HA -0.02 0.03 0.33 -0.75 4.34 3.93 2yuwA9 ALA 37 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2yuwA9 GLY 38 H -0.03 -0.19 -0.77 -0.55 8.43 6.90 2yuwA9 GLY 38 HA2 -0.05 -0.05 0.23 -0.51 4.01 3.63 2yuwA9 GLY 38 HA3 -0.04 0.08 0.34 -0.51 4.01 3.89 2yuwA9 LEU 39 H -0.05 0.12 0.19 -0.55 8.37 8.07 2yuwA9 LEU 39 HA -0.08 0.22 0.98 -0.75 4.35 4.72 2yuwA9 LEU 39 HB2 -0.06 -0.04 -0.02 -0.04 1.64 1.49 2yuwA9 LEU 39 HB3 -0.06 -0.06 0.12 -0.04 1.64 1.60 2yuwA9 LEU 39 HG -0.25 0.02 -0.39 -0.04 1.64 0.98 2yuwA9 LEU 39 HD13 -0.16 0.08 0.01 -0.04 0.93 0.82 2yuwA9 LEU 39 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 2yuwA9 ASP 40 H -0.13 0.45 0.26 -0.55 8.40 8.44 2yuwA9 ASP 40 HA -0.10 0.08 1.01 -0.75 4.63 4.86 2yuwA9 ASP 40 HB2 -0.08 0.13 0.16 -0.04 2.71 2.88 2yuwA9 ASP 40 HB3 -0.06 -0.06 0.03 -0.04 2.70 2.57 2yuwA9 GLY 41 H -0.19 0.10 0.03 -0.55 8.43 7.82 2yuwA9 GLY 41 HA2 -0.35 0.18 0.27 -0.51 4.01 3.61 2yuwA9 GLY 41 HA3 -0.11 -0.16 0.22 -0.51 4.01 3.45 2yuwA9 TYR 42 H 0.09 -0.03 0.32 -0.55 8.29 8.12 2yuwA9 TYR 42 HA -0.08 0.16 0.80 -0.75 4.56 4.68 2yuwA9 TYR 42 HB2 -0.06 -0.05 -0.09 -0.04 3.06 2.82 2yuwA9 TYR 42 HB3 -0.35 0.05 0.06 -0.04 2.98 2.70 2yuwA9 TYR 42 HD2 0.14 0.06 -0.06 -0.04 7.15 7.25 2yuwA9 TYR 42 HE2 0.17 0.06 -0.09 -0.04 6.85 6.96 2yuwA9 VAL 43 H -0.08 0.43 0.26 -0.55 8.24 8.30 2yuwA9 VAL 43 HA -0.07 0.19 1.00 -0.75 4.13 4.50 2yuwA9 VAL 43 HB -0.11 0.01 0.10 -0.04 2.12 2.07 2yuwA9 VAL 43 HG13 -0.09 0.01 -0.12 -0.04 0.97 0.73 2yuwA9 VAL 43 HG23 -0.06 0.03 -0.12 -0.04 0.95 0.76 2yuwA9 LEU 44 H -0.16 0.24 0.22 -0.55 8.37 8.12 2yuwA9 LEU 44 HA -0.22 0.35 1.15 -0.75 4.35 4.87 2yuwA9 LEU 44 HB2 -0.28 -0.00 -0.13 -0.04 1.64 1.19 2yuwA9 LEU 44 HB3 -0.49 -0.08 0.04 -0.04 1.64 1.06 2yuwA9 LEU 44 HG -0.13 0.16 0.01 -0.04 1.64 1.63 2yuwA9 LEU 44 HD13 0.16 -0.02 -0.17 -0.04 0.93 0.85 2yuwA9 LEU 44 HD23 -0.05 -0.01 -0.24 -0.04 0.89 0.55 2yuwA9 GLU 45 H -0.10 0.59 0.37 -0.55 8.60 8.92 2yuwA9 GLU 45 HA 0.16 -0.04 1.02 -0.75 4.29 4.68 2yuwA9 GLU 45 HB2 -0.12 -0.03 -0.03 -0.04 2.09 1.87 2yuwA9 GLU 45 HB3 0.16 0.22 0.04 -0.04 1.99 2.36 2yuwA9 GLU 45 HG2 0.01 -0.05 -0.05 -0.04 2.34 2.21 2yuwA9 GLU 45 HG3 -0.08 -0.10 -0.57 -0.04 2.34 1.55 2yuwA9 TYR 46 H 0.27 0.63 0.26 -0.55 8.29 8.91 2yuwA9 TYR 46 HA 0.55 0.23 0.87 -0.75 4.56 5.45 2yuwA9 TYR 46 HB2 0.19 0.07 0.08 -0.04 3.06 3.37 2yuwA9 TYR 46 HB3 0.18 -0.05 -0.17 -0.04 2.98 2.91 2yuwA9 TYR 46 HD2 0.17 -0.06 -0.18 -0.04 7.15 7.03 2yuwA9 TYR 46 HE2 0.18 0.06 -0.20 -0.04 6.85 6.85 2yuwA9 CYS 47 H 0.22 0.25 0.20 -0.55 8.50 8.62 2yuwA9 CYS 47 HA -0.36 0.14 1.12 -0.75 4.58 4.72 2yuwA9 CYS 47 HB2 -2.90 -0.04 -0.07 -0.04 2.97 -0.08 2yuwA9 CYS 47 HB3 -1.13 -0.07 0.11 -0.04 2.97 1.84 2yuwA9 PHE 48 H -0.02 0.18 0.23 -0.55 8.34 8.17 2yuwA9 PHE 48 HA 0.02 0.08 0.68 -0.75 4.62 4.65 2yuwA9 PHE 48 HB2 -0.01 -0.01 0.15 -0.04 3.15 3.23 2yuwA9 PHE 48 HB3 -0.04 -0.01 0.10 -0.04 3.06 3.07 2yuwA9 PHE 48 HD2 0.11 0.08 -0.02 -0.04 7.28 7.41 2yuwA9 PHE 48 HE2 0.03 0.00 0.02 -0.04 7.38 7.39 2yuwA9 PHE 48 HZ 0.01 -0.00 0.01 -0.04 7.32 7.30 2yuwA9 GLU 49 H -0.49 0.30 0.30 -0.55 8.60 8.16 2yuwA9 GLU 49 HA 0.00 0.01 0.36 -0.75 4.29 3.91 2yuwA9 GLU 49 HB2 -0.05 -0.02 0.06 -0.04 2.09 2.03 2yuwA9 GLU 49 HB3 -0.19 0.09 0.17 -0.04 1.99 2.01 2yuwA9 GLU 49 HG2 -0.52 0.11 0.22 -0.04 2.34 2.11 2yuwA9 GLU 49 HG3 -0.03 -0.03 0.06 -0.04 2.34 2.30 2yuwA9 GLY 50 H 0.02 0.13 0.08 -0.55 8.43 8.12 2yuwA9 GLY 50 HA2 0.02 -0.02 0.38 -0.51 4.01 3.88 2yuwA9 GLY 50 HA3 0.06 0.18 0.76 -0.51 4.01 4.49 2yuwA9 THR 51 H 0.06 0.45 -0.48 -0.55 8.28 7.76 2yuwA9 THR 51 HA -0.01 0.03 0.63 -0.75 4.39 4.29 2yuwA9 THR 51 HB -0.04 -0.05 0.05 -0.04 4.32 4.24 2yuwA9 THR 51 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 2yuwA9 GLU 52 H -0.03 0.18 0.15 -0.55 8.60 8.34 2yuwA9 GLU 52 HA -0.11 0.14 0.48 -0.75 4.29 4.05 2yuwA9 GLU 52 HB2 -0.03 0.00 0.19 -0.04 2.09 2.21 2yuwA9 GLU 52 HB3 -0.03 0.03 0.09 -0.04 1.99 2.04 2yuwA9 GLU 52 HG2 -0.02 -0.01 0.11 -0.04 2.34 2.38 2yuwA9 GLU 52 HG3 -0.02 0.00 -0.01 -0.04 2.34 2.27 2yuwA9 ASP 53 H -0.14 0.41 -0.88 -0.55 8.40 7.24 2yuwA9 ASP 53 HA -0.02 0.15 0.73 -0.75 4.63 4.73 2yuwA9 ASP 53 HB2 -0.02 0.02 -0.24 -0.04 2.71 2.44 2yuwA9 ASP 53 HB3 -0.04 -0.04 -0.12 -0.04 2.70 2.46 2yuwA9 TRP 54 H 0.19 0.16 0.05 -0.55 7.97 7.83 2yuwA9 TRP 54 HA -0.06 0.09 0.66 -0.75 4.62 4.56 2yuwA9 TRP 54 HB2 -0.03 -0.01 0.10 -0.04 3.23 3.24 2yuwA9 TRP 54 HB3 -0.05 0.05 -0.12 -0.04 3.23 3.07 2yuwA9 TRP 54 HD1 -0.00 0.00 -0.08 -0.04 7.22 7.10 2yuwA9 TRP 54 HE1 0.05 0.02 -0.11 -0.04 10.20 10.11 2yuwA9 TRP 54 HE3 -0.02 0.03 -0.45 -0.04 7.59 7.10 2yuwA9 TRP 54 HZ2 0.05 0.03 -0.11 -0.04 7.44 7.37 2yuwA9 TRP 54 HZ3 0.10 0.03 -0.21 -0.04 7.13 7.01 2yuwA9 TRP 54 HH2 0.04 -0.02 -0.18 -0.04 7.19 6.99 2yuwA9 ILE 55 H -0.13 0.35 0.33 -0.55 8.25 8.24 2yuwA9 ILE 55 HA -0.04 0.05 0.56 -0.75 4.18 3.99 2yuwA9 ILE 55 HB -0.90 0.13 0.18 -0.04 1.89 1.26 2yuwA9 ILE 55 HG12 -0.11 -0.01 0.02 -0.04 1.49 1.36 2yuwA9 ILE 55 HG13 -0.15 0.00 0.01 -0.04 1.21 1.02 2yuwA9 ILE 55 HG23 -0.04 -0.03 -0.02 -0.04 0.93 0.79 2yuwA9 ILE 55 HD13 -0.17 -0.02 0.08 -0.04 0.88 0.73 2yuwA9 VAL 56 H 0.02 0.13 0.17 -0.55 8.24 8.01 2yuwA9 VAL 56 HA 0.08 0.11 0.80 -0.75 4.13 4.36 2yuwA9 VAL 56 HB 0.06 -0.03 0.10 -0.04 2.12 2.20 2yuwA9 VAL 56 HG13 0.04 -0.04 -0.22 -0.04 0.97 0.71 2yuwA9 VAL 56 HG23 0.03 0.02 -0.02 -0.04 0.95 0.93 2yuwA9 ALA 57 H 0.13 0.36 0.38 -0.55 8.40 8.72 2yuwA9 ALA 57 HA 0.34 0.11 0.58 -0.75 4.34 4.62 2yuwA9 ALA 57 HB3 0.07 0.02 -0.01 -0.04 1.41 1.46 2yuwA9 ASN 58 H -0.02 0.28 0.13 -0.55 8.53 8.38 2yuwA9 ASN 58 HA 0.13 0.09 0.77 -0.75 4.76 4.99 2yuwA9 ASN 58 HB2 0.14 -0.02 -0.03 -0.04 2.88 2.93 2yuwA9 ASN 58 HB3 0.14 0.00 -0.16 -0.04 2.79 2.73 2yuwA9 ASN 58 HD21 0.04 0.40 -0.23 -0.04 7.03 7.20 2yuwA9 ASN 58 HD22 -0.02 0.00 0.18 -0.04 7.74 7.85 2yuwA9 LYS 59 H 0.07 0.09 0.11 -0.55 8.42 8.13 2yuwA9 LYS 59 HA 0.02 0.13 0.59 -0.75 4.32 4.31 2yuwA9 LYS 59 HB2 0.04 0.00 0.10 -0.04 1.87 1.98 2yuwA9 LYS 59 HB3 0.04 -0.04 0.08 -0.04 1.79 1.82 2yuwA9 LYS 59 HG2 0.02 0.03 0.04 -0.04 1.46 1.51 2yuwA9 LYS 59 HG3 0.03 -0.01 0.00 -0.04 1.46 1.44 2yuwA9 LYS 59 HD2 0.02 0.04 -0.30 -0.04 1.69 1.41 2yuwA9 LYS 59 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 2yuwA9 LYS 59 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2yuwA9 LYS 59 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.86 2yuwA9 ASP 60 H 0.06 -0.06 0.05 -0.55 8.40 7.90 2yuwA9 ASP 60 HA 0.03 0.10 0.40 -0.75 4.63 4.40 2yuwA9 ASP 60 HB2 0.07 -0.02 0.03 -0.04 2.71 2.75 2yuwA9 ASP 60 HB3 0.04 -0.00 0.14 -0.04 2.70 2.83 2yuwA9 LEU 61 H 0.03 0.06 0.11 -0.55 8.37 8.02 2yuwA9 LEU 61 HA 0.03 0.27 0.62 -0.75 4.35 4.51 2yuwA9 LEU 61 HB2 0.01 -0.07 0.01 -0.04 1.64 1.55 2yuwA9 LEU 61 HB3 -0.02 0.02 -0.16 -0.04 1.64 1.44 2yuwA9 LEU 61 HG -0.00 -0.07 -0.03 -0.04 1.64 1.50 2yuwA9 LEU 61 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2yuwA9 LEU 61 HD23 -0.04 0.08 -0.20 -0.04 0.89 0.69 2yuwA9 ILE 62 H 0.14 0.34 0.27 -0.55 8.25 8.45 2yuwA9 ILE 62 HA 0.20 0.02 0.67 -0.75 4.18 4.31 2yuwA9 ILE 62 HB 0.51 0.02 0.15 -0.04 1.89 2.53 2yuwA9 ILE 62 HG12 0.28 -0.06 -0.07 -0.04 1.49 1.60 2yuwA9 ILE 62 HG13 0.14 0.15 0.09 -0.04 1.21 1.55 2yuwA9 ILE 62 HG23 0.39 0.02 -0.17 -0.04 0.93 1.12 2yuwA9 ILE 62 HD13 0.07 -0.02 -0.10 -0.04 0.88 0.79 2yuwA9 ASP 63 H 0.13 0.15 0.20 -0.55 8.40 8.34 2yuwA9 ASP 63 HA 0.11 0.04 0.45 -0.75 4.63 4.48 2yuwA9 ASP 63 HB2 0.07 -0.10 0.21 -0.04 2.71 2.85 2yuwA9 ASP 63 HB3 0.06 0.01 0.04 -0.04 2.70 2.77 2yuwA9 LYS 64 H 0.09 -0.02 0.05 -0.55 8.42 7.99 2yuwA9 LYS 64 HA 0.02 0.07 0.37 -0.75 4.32 4.02 2yuwA9 LYS 64 HB2 0.00 0.09 0.09 -0.04 1.87 2.01 2yuwA9 LYS 64 HB3 -0.08 -0.07 0.15 -0.04 1.79 1.74 2yuwA9 LYS 64 HG2 0.02 -0.06 0.10 -0.04 1.46 1.48 2yuwA9 LYS 64 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 2yuwA9 LYS 64 HD2 -0.04 0.00 0.05 -0.04 1.69 1.66 2yuwA9 LYS 64 HD3 -0.00 0.03 0.03 -0.04 1.68 1.69 2yuwA9 LYS 64 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2yuwA9 LYS 64 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 2yuwA9 THR 65 H -0.18 0.09 0.13 -0.55 8.28 7.77 2yuwA9 THR 65 HA -0.67 0.26 0.70 -0.75 4.39 3.92 2yuwA9 THR 65 HB -0.68 0.28 0.31 -0.04 4.32 4.19 2yuwA9 THR 65 HG23 -0.07 0.02 -0.04 -0.04 1.22 1.09 2yuwA9 LYS 66 H -0.37 0.09 -0.39 -0.55 8.42 7.20 2yuwA9 LYS 66 HA -0.71 0.22 0.76 -0.75 4.32 3.83 2yuwA9 LYS 66 HB2 -0.22 -0.13 -0.03 -0.04 1.87 1.46 2yuwA9 LYS 66 HB3 -0.16 0.00 0.01 -0.04 1.79 1.60 2yuwA9 LYS 66 HG2 -0.30 0.20 0.42 -0.04 1.46 1.74 2yuwA9 LYS 66 HG3 -0.28 -0.07 -0.15 -0.04 1.46 0.93 2yuwA9 LYS 66 HD2 -0.11 -0.02 0.00 -0.04 1.69 1.52 2yuwA9 LYS 66 HD3 -0.11 -0.03 -0.02 -0.04 1.68 1.48 2yuwA9 LYS 66 HE2 -0.12 -0.06 -0.05 -0.04 2.99 2.73 2yuwA9 LYS 66 HE3 -0.08 -0.02 -0.05 -0.04 2.99 2.80 2yuwA9 PHE 67 H 0.01 0.37 0.20 -0.55 8.34 8.37 2yuwA9 PHE 67 HA 0.02 0.14 0.70 -0.75 4.62 4.72 2yuwA9 PHE 67 HB2 0.30 0.09 -0.31 -0.04 3.15 3.20 2yuwA9 PHE 67 HB3 0.25 -0.03 -0.11 -0.04 3.06 3.14 2yuwA9 PHE 67 HD2 0.11 -0.01 -0.18 -0.04 7.28 7.16 2yuwA9 PHE 67 HE2 0.05 -0.02 -0.13 -0.04 7.38 7.24 2yuwA9 PHE 67 HZ 0.06 0.17 -0.17 -0.04 7.32 7.34 2yuwA9 THR 68 H -1.03 0.20 0.02 -0.55 8.28 6.92 2yuwA9 THR 68 HA -0.09 0.39 1.08 -0.75 4.39 5.02 2yuwA9 THR 68 HB -0.25 -0.05 0.08 -0.04 4.32 4.06 2yuwA9 THR 68 HG23 -0.10 0.05 -0.25 -0.04 1.22 0.87 2yuwA9 ILE 69 H 0.06 0.20 0.04 -0.55 8.25 8.00 2yuwA9 ILE 69 HA 0.14 0.02 0.36 -0.75 4.18 3.93 2yuwA9 ILE 69 HB -0.04 -0.10 0.06 -0.04 1.89 1.77 2yuwA9 ILE 69 HG12 0.11 0.03 -0.06 -0.04 1.49 1.53 2yuwA9 ILE 69 HG13 0.28 -0.06 -0.03 -0.04 1.21 1.35 2yuwA9 ILE 69 HG23 -0.24 0.04 -0.23 -0.04 0.93 0.46 2yuwA9 ILE 69 HD13 -0.06 0.01 -0.12 -0.04 0.88 0.67 2yuwA9 THR 70 H -0.01 0.14 0.23 -0.55 8.28 8.09 2yuwA9 THR 70 HA -0.05 0.08 0.83 -0.75 4.39 4.49 2yuwA9 THR 70 HB -0.02 -0.02 0.02 -0.04 4.32 4.25 2yuwA9 THR 70 HG23 -0.09 0.01 0.01 -0.04 1.22 1.11 2yuwA9 GLY 71 H -0.02 0.11 0.11 -0.55 8.43 8.08 2yuwA9 GLY 71 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.84 2yuwA9 GLY 71 HA3 0.01 0.11 0.63 -0.51 4.01 4.25 2yuwA9 LEU 72 H 0.00 0.22 0.17 -0.55 8.37 8.22 2yuwA9 LEU 72 HA 0.08 0.17 0.83 -0.75 4.35 4.68 2yuwA9 LEU 72 HB2 -0.00 0.12 0.05 -0.04 1.64 1.77 2yuwA9 LEU 72 HB3 0.04 0.07 -0.13 -0.04 1.64 1.57 2yuwA9 LEU 72 HG -0.04 0.04 -0.48 -0.04 1.64 1.11 2yuwA9 LEU 72 HD13 -0.05 -0.05 -0.12 -0.04 0.93 0.67 2yuwA9 LEU 72 HD23 0.11 0.00 -0.03 -0.04 0.89 0.93 2yuwA9 PRO 73 HA 0.05 -0.02 0.47 -0.51 4.44 4.43 2yuwA9 PRO 73 HB2 0.11 0.13 -0.08 -0.04 2.28 2.41 2yuwA9 PRO 73 HB3 0.08 -0.02 0.07 -0.04 2.02 2.12 2yuwA9 PRO 73 HG2 0.33 -0.00 0.03 -0.04 2.03 2.34 2yuwA9 PRO 73 HG3 0.32 0.03 0.04 -0.04 2.03 2.38 2yuwA9 PRO 73 HD2 0.28 0.08 0.18 -0.04 3.68 4.18 2yuwA9 PRO 73 HD3 0.11 0.15 0.11 -0.04 3.65 3.97 2yuwA9 THR 74 H 0.03 0.01 0.20 -0.55 8.28 7.97 2yuwA9 THR 74 HA 0.01 0.27 0.57 -0.75 4.39 4.49 2yuwA9 THR 74 HB 0.01 -0.04 0.11 -0.04 4.32 4.35 2yuwA9 THR 74 HG23 -0.00 -0.02 0.03 -0.04 1.22 1.19 2yuwA9 ASP 75 H -0.01 0.38 0.28 -0.55 8.40 8.50 2yuwA9 ASP 75 HA -0.02 0.00 0.27 -0.75 4.63 4.12 2yuwA9 ASP 75 HB2 0.00 0.17 -0.23 -0.04 2.71 2.61 2yuwA9 ASP 75 HB3 -0.01 -0.03 0.23 -0.04 2.70 2.84 2yuwA9 ALA 76 H -0.03 0.22 -0.05 -0.55 8.40 8.00 2yuwA9 ALA 76 HA -0.08 0.15 0.90 -0.75 4.34 4.55 2yuwA9 ALA 76 HB3 -0.02 0.03 -0.10 -0.04 1.41 1.28 2yuwA9 LYS 77 H -0.24 0.16 0.14 -0.55 8.42 7.92 2yuwA9 LYS 77 HA -0.23 0.22 0.84 -0.75 4.32 4.39 2yuwA9 LYS 77 HB2 -0.22 -0.04 0.13 -0.04 1.87 1.71 2yuwA9 LYS 77 HB3 -0.33 0.02 -0.07 -0.04 1.79 1.37 2yuwA9 LYS 77 HG2 -0.16 0.06 -0.16 -0.04 1.46 1.16 2yuwA9 LYS 77 HG3 -0.12 -0.02 -0.14 -0.04 1.46 1.14 2yuwA9 LYS 77 HD2 -0.09 -0.02 -0.04 -0.04 1.69 1.49 2yuwA9 LYS 77 HD3 -0.15 0.01 -0.07 -0.04 1.68 1.42 2yuwA9 LYS 77 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.85 2yuwA9 LYS 77 HE3 -0.07 0.06 -0.09 -0.04 2.99 2.84 2yuwA9 ILE 78 H -0.32 0.78 0.33 -0.55 8.25 8.50 2yuwA9 ILE 78 HA -0.39 0.18 0.85 -0.75 4.18 4.07 2yuwA9 ILE 78 HB 0.10 -0.02 0.00 -0.04 1.89 1.93 2yuwA9 ILE 78 HG12 -0.03 -0.02 -0.15 -0.04 1.49 1.25 2yuwA9 ILE 78 HG13 -0.13 0.23 0.04 -0.04 1.21 1.30 2yuwA9 ILE 78 HG23 -0.26 -0.01 -0.29 -0.04 0.93 0.33 2yuwA9 ILE 78 HD13 0.02 -0.03 -0.42 -0.04 0.88 0.40 2yuwA9 PHE 79 H 0.10 0.31 0.24 -0.55 8.34 8.44 2yuwA9 PHE 79 HA 0.10 0.12 1.02 -0.75 4.62 5.10 2yuwA9 PHE 79 HB2 0.10 -0.09 0.12 -0.04 3.15 3.24 2yuwA9 PHE 79 HB3 0.37 0.06 0.03 -0.04 3.06 3.48 2yuwA9 PHE 79 HD2 -0.03 0.11 -0.02 -0.04 7.28 7.30 2yuwA9 PHE 79 HE2 -0.02 0.01 -0.09 -0.04 7.38 7.24 2yuwA9 PHE 79 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.19 2yuwA9 VAL 80 H 0.30 0.19 0.19 -0.55 8.24 8.38 2yuwA9 VAL 80 HA 0.26 0.29 1.09 -0.75 4.13 5.02 2yuwA9 VAL 80 HB 0.06 -0.03 0.08 -0.04 2.12 2.20 2yuwA9 VAL 80 HG13 0.09 0.01 -0.16 -0.04 0.97 0.87 2yuwA9 VAL 80 HG23 0.08 0.02 -0.21 -0.04 0.95 0.81 2yuwA9 ARG 81 H 0.04 0.57 0.32 -0.55 8.46 8.83 2yuwA9 ARG 81 HA -0.18 0.36 1.07 -0.75 4.34 4.84 2yuwA9 ARG 81 HB2 -0.62 -0.07 0.03 -0.04 1.90 1.20 2yuwA9 ARG 81 HB3 -0.66 0.04 0.02 -0.04 1.80 1.15 2yuwA9 ARG 81 HG2 -0.10 -0.21 -0.64 -0.04 1.67 0.69 2yuwA9 ARG 81 HG3 -2.00 -0.04 -0.19 -0.04 1.67 -0.60 2yuwA9 ARG 81 HD2 -1.62 -0.03 -0.20 -0.04 3.22 1.34 2yuwA9 ARG 81 HD3 -0.46 0.31 0.15 -0.04 3.22 3.18 2yuwA9 VAL 82 H -0.22 0.29 0.30 -0.55 8.24 8.06 2yuwA9 VAL 82 HA -0.33 0.32 1.10 -0.75 4.13 4.46 2yuwA9 VAL 82 HB -0.76 0.04 -0.01 -0.04 2.12 1.36 2yuwA9 VAL 82 HG13 -0.36 0.01 -0.29 -0.04 0.97 0.29 2yuwA9 VAL 82 HG23 -0.22 0.00 -0.01 -0.04 0.95 0.68 2yuwA9 LYS 83 H -0.30 0.46 0.33 -0.55 8.42 8.34 2yuwA9 LYS 83 HA -0.18 0.11 0.69 -0.75 4.32 4.19 2yuwA9 LYS 83 HB2 -0.13 0.10 -0.01 -0.04 1.87 1.79 2yuwA9 LYS 83 HB3 -0.19 -0.07 -0.22 -0.04 1.79 1.27 2yuwA9 LYS 83 HG2 -0.19 -0.01 0.00 -0.04 1.46 1.22 2yuwA9 LYS 83 HG3 -0.13 0.07 -0.19 -0.04 1.46 1.17 2yuwA9 LYS 83 HD2 -0.14 0.17 -0.09 -0.04 1.69 1.59 2yuwA9 LYS 83 HD3 -0.22 -0.11 -0.15 -0.04 1.68 1.16 2yuwA9 LYS 83 HE2 -0.13 -0.00 -0.09 -0.04 2.99 2.73 2yuwA9 LYS 83 HE3 -0.17 -0.02 -0.09 -0.04 2.99 2.67 2yuwA9 ALA 84 H -0.08 0.09 0.20 -0.55 8.40 8.06 2yuwA9 ALA 84 HA 0.02 0.17 0.69 -0.75 4.34 4.47 2yuwA9 ALA 84 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.36 2yuwA9 VAL 85 H -0.08 0.31 0.23 -0.55 8.24 8.15 2yuwA9 VAL 85 HA -0.06 0.18 0.90 -0.75 4.13 4.39 2yuwA9 VAL 85 HB -0.08 0.05 0.02 -0.04 2.12 2.07 2yuwA9 VAL 85 HG13 -0.05 0.02 -0.13 -0.04 0.97 0.76 2yuwA9 VAL 85 HG23 -0.07 0.02 -0.19 -0.04 0.95 0.66 2yuwA9 ASN 86 H -0.05 0.88 0.36 -0.55 8.53 9.18 2yuwA9 ASN 86 HA -0.06 0.10 0.77 -0.75 4.76 4.82 2yuwA9 ASN 86 HB2 -0.04 0.02 0.15 -0.04 2.88 2.96 2yuwA9 ASN 86 HB3 -0.06 0.03 0.19 -0.04 2.79 2.91 2yuwA9 ASN 86 HD21 -0.05 -0.04 -0.42 -0.04 7.03 6.48 2yuwA9 ASN 86 HD22 -0.03 -0.08 -0.24 -0.04 7.74 7.35 2yuwA9 ALA 87 H -0.04 0.26 0.14 -0.55 8.40 8.22 2yuwA9 ALA 87 HA -0.02 0.04 0.33 -0.75 4.34 3.93 2yuwA9 ALA 87 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.46 2yuwA9 ALA 88 H -0.02 0.05 -0.28 -0.55 8.40 7.60 2yuwA9 ALA 88 HA -0.02 -0.01 0.38 -0.75 4.34 3.94 2yuwA9 ALA 88 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.36 2yuwA9 GLY 89 H -0.03 0.07 -0.04 -0.55 8.43 7.88 2yuwA9 GLY 89 HA2 -0.03 0.12 0.35 -0.51 4.01 3.94 2yuwA9 GLY 89 HA3 -0.02 0.05 0.36 -0.51 4.01 3.88 2yuwA9 ALA 90 H -0.03 0.23 0.15 -0.55 8.40 8.20 2yuwA9 ALA 90 HA -0.05 0.20 1.01 -0.75 4.34 4.75 2yuwA9 ALA 90 HB3 -0.06 0.03 0.04 -0.04 1.41 1.37 2yuwA9 SER 91 H -0.06 0.52 0.22 -0.55 8.46 8.59 2yuwA9 SER 91 HA -0.04 0.11 0.84 -0.75 4.49 4.64 2yuwA9 SER 91 HB2 -0.03 0.00 -0.06 -0.04 3.95 3.82 2yuwA9 SER 91 HB3 -0.05 -0.06 0.09 -0.04 3.93 3.87 2yuwA9 GLU 92 H -0.03 0.04 0.14 -0.55 8.60 8.19 2yuwA9 GLU 92 HA -0.04 0.08 0.36 -0.75 4.29 3.93 2yuwA9 GLU 92 HB2 -0.01 0.08 0.07 -0.04 2.09 2.20 2yuwA9 GLU 92 HB3 -0.02 -0.05 0.13 -0.04 1.99 2.00 2yuwA9 GLU 92 HG2 -0.02 -0.10 0.08 -0.04 2.34 2.25 2yuwA9 GLU 92 HG3 -0.03 0.07 -0.25 -0.04 2.34 2.10 2yuwA9 PRO 93 HA -0.22 0.08 0.38 -0.51 4.44 4.17 2yuwA9 PRO 93 HB2 -0.53 0.03 -0.13 -0.04 2.28 1.61 2yuwA9 PRO 93 HB3 -0.32 0.03 0.02 -0.04 2.02 1.70 2yuwA9 PRO 93 HG2 0.13 0.01 0.07 -0.04 2.03 2.20 2yuwA9 PRO 93 HG3 -0.07 0.03 0.03 -0.04 2.03 1.98 2yuwA9 PRO 93 HD2 -0.01 0.03 0.20 -0.04 3.68 3.87 2yuwA9 PRO 93 HD3 -0.07 0.16 0.15 -0.04 3.65 3.85 2yuwA9 LYS 94 H -0.24 0.33 0.24 -0.55 8.42 8.20 2yuwA9 LYS 94 HA -0.03 0.08 0.71 -0.75 4.32 4.32 2yuwA9 LYS 94 HB2 -0.10 0.12 0.20 -0.04 1.87 2.05 2yuwA9 LYS 94 HB3 -0.14 -0.20 0.36 -0.04 1.79 1.77 2yuwA9 LYS 94 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.36 2yuwA9 LYS 94 HG3 0.01 -0.02 -0.34 -0.04 1.46 1.07 2yuwA9 LYS 94 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 2yuwA9 LYS 94 HD3 -0.02 0.06 0.03 -0.04 1.68 1.71 2yuwA9 LYS 94 HE2 -0.00 -0.05 0.03 -0.04 2.99 2.92 2yuwA9 LYS 94 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 2yuwA9 TYR 95 H 0.14 0.19 0.17 -0.55 8.29 8.24 2yuwA9 TYR 95 HA 0.06 0.12 0.93 -0.75 4.56 4.92 2yuwA9 TYR 95 HB2 0.00 -0.03 0.17 -0.04 3.06 3.16 2yuwA9 TYR 95 HB3 0.05 0.11 0.02 -0.04 2.98 3.12 2yuwA9 TYR 95 HD2 0.01 0.07 -0.06 -0.04 7.15 7.14 2yuwA9 TYR 95 HE2 0.08 -0.01 -0.08 -0.04 6.85 6.80 2yuwA9 TYR 96 H 0.27 0.22 0.16 -0.55 8.29 8.39 2yuwA9 TYR 96 HA 0.09 0.04 0.38 -0.75 4.56 4.31 2yuwA9 TYR 96 HB2 0.11 0.08 0.14 -0.04 3.06 3.35 2yuwA9 TYR 96 HB3 0.17 0.02 -0.03 -0.04 2.98 3.10 2yuwA9 TYR 96 HD2 0.09 0.08 -0.09 -0.04 7.15 7.19 2yuwA9 TYR 96 HE2 0.06 -0.07 0.06 -0.04 6.85 6.85 2yuwA9 SER 97 H -0.83 0.06 0.15 -0.55 8.46 7.29 2yuwA9 SER 97 HA 0.04 0.13 0.50 -0.75 4.49 4.41 2yuwA9 SER 97 HB2 -0.09 -0.13 0.24 -0.04 3.95 3.93 2yuwA9 SER 97 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 2yuwA9 GLN 98 H 0.45 0.03 0.10 -0.55 8.47 8.51 2yuwA9 GLN 98 HA 0.20 0.23 0.82 -0.75 4.36 4.86 2yuwA9 GLN 98 HB2 0.11 0.06 0.08 -0.04 2.15 2.35 2yuwA9 GLN 98 HB3 0.15 -0.06 0.03 -0.04 2.02 2.10 2yuwA9 GLN 98 HG2 0.34 -0.11 0.02 -0.04 2.40 2.61 2yuwA9 GLN 98 HG3 0.09 0.15 -0.40 -0.04 2.39 2.19 2yuwA9 GLN 98 HE21 0.02 0.15 -0.06 -0.04 6.97 7.05 2yuwA9 GLN 98 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.63 2yuwA9 PRO 99 HA -0.01 0.02 0.46 -0.51 4.44 4.40 2yuwA9 PRO 99 HB2 -0.39 0.04 -0.11 -0.04 2.28 1.78 2yuwA9 PRO 99 HB3 -0.45 0.01 -0.00 -0.04 2.02 1.54 2yuwA9 PRO 99 HG2 -0.05 0.00 0.05 -0.04 2.03 1.99 2yuwA9 PRO 99 HG3 0.03 0.03 0.03 -0.04 2.03 2.09 2yuwA9 PRO 99 HD2 0.09 0.05 0.20 -0.04 3.68 3.98 2yuwA9 PRO 99 HD3 0.21 0.20 0.17 -0.04 3.65 4.19 2yuwA9 ILE 100 H -0.16 0.26 0.32 -0.55 8.25 8.11 2yuwA9 ILE 100 HA -0.13 0.07 0.57 -0.75 4.18 3.93 2yuwA9 ILE 100 HB -0.11 0.00 0.03 -0.04 1.89 1.78 2yuwA9 ILE 100 HG12 -0.19 -0.02 -0.04 -0.04 1.49 1.20 2yuwA9 ILE 100 HG13 -0.33 0.05 -0.03 -0.04 1.21 0.87 2yuwA9 ILE 100 HG23 -0.09 -0.02 -0.14 -0.04 0.93 0.64 2yuwA9 ILE 100 HD13 -0.14 0.03 0.10 -0.04 0.88 0.83 2yuwA9 LEU 101 H -0.08 0.18 0.10 -0.55 8.37 8.02 2yuwA9 LEU 101 HA -0.12 0.34 1.01 -0.75 4.35 4.82 2yuwA9 LEU 101 HB2 -0.09 0.03 -0.13 -0.04 1.64 1.41 2yuwA9 LEU 101 HB3 -0.06 -0.03 0.10 -0.04 1.64 1.61 2yuwA9 LEU 101 HG -0.05 -0.02 -0.47 -0.04 1.64 1.06 2yuwA9 LEU 101 HD13 -0.08 -0.02 -0.48 -0.04 0.93 0.31 2yuwA9 LEU 101 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.69 2yuwA9 VAL 102 H -0.07 0.43 0.07 -0.55 8.24 8.11 2yuwA9 VAL 102 HA -0.04 -0.05 0.11 -0.75 4.13 3.40 2yuwA9 VAL 102 HB -0.02 -0.05 -0.08 -0.04 2.12 1.92 2yuwA9 VAL 102 HG13 -0.01 0.03 0.16 -0.04 0.97 1.11 2yuwA9 VAL 102 HG23 -0.01 0.01 -0.46 -0.04 0.95 0.45 2yuwA9 LYS 103 H -0.03 0.25 0.17 -0.55 8.42 8.26 2yuwA9 LYS 103 HA -0.02 0.02 0.84 -0.75 4.32 4.41 2yuwA9 LYS 103 HB2 -0.03 0.03 -0.24 -0.04 1.87 1.59 2yuwA9 LYS 103 HB3 -0.02 0.04 -0.02 -0.04 1.79 1.75 2yuwA9 LYS 103 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.40 2yuwA9 LYS 103 HG3 -0.01 0.01 0.07 -0.04 1.46 1.49 2yuwA9 LYS 103 HD2 -0.01 -0.03 0.07 -0.04 1.69 1.68 2yuwA9 LYS 103 HD3 -0.01 0.01 0.15 -0.04 1.68 1.78 2yuwA9 LYS 103 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2yuwA9 LYS 103 HE3 -0.02 0.03 -0.07 -0.04 2.99 2.89 2yuwA9 GLU 104 H -0.01 0.15 0.18 -0.55 8.60 8.37 2yuwA9 GLU 104 HA -0.01 -0.01 0.68 -0.75 4.29 4.20 2yuwA9 GLU 104 HB2 -0.01 -0.09 0.19 -0.04 2.09 2.14 2yuwA9 GLU 104 HB3 -0.01 0.09 0.13 -0.04 1.99 2.16 2yuwA9 GLU 104 HG2 -0.01 0.07 -0.30 -0.04 2.34 2.06 2yuwA9 GLU 104 HG3 -0.01 -0.12 0.15 -0.04 2.34 2.31 2yuwA9 SER 105 H -0.01 0.06 0.30 -0.55 8.46 8.26 2yuwA9 SER 105 HA -0.01 0.17 0.63 -0.75 4.49 4.53 2yuwA9 SER 105 HB2 -0.01 0.08 0.20 -0.04 3.95 4.18 2yuwA9 SER 105 HB3 -0.01 -0.11 0.30 -0.04 3.93 4.07 2yuwA9 GLY 106 H -0.01 0.04 0.17 -0.55 8.43 8.08 2yuwA9 GLY 106 HA2 -0.01 0.03 0.32 -0.51 4.01 3.85 2yuwA9 GLY 106 HA3 -0.01 0.19 0.66 -0.51 4.01 4.35 2yuwA9 PRO 107 HA -0.00 0.11 0.39 -0.51 4.44 4.43 2yuwA9 PRO 107 HB2 -0.00 0.06 0.05 -0.04 2.28 2.35 2yuwA9 PRO 107 HB3 -0.00 0.03 0.12 -0.04 2.02 2.12 2yuwA9 PRO 107 HG2 -0.00 -0.03 0.02 -0.04 2.03 1.98 2yuwA9 PRO 107 HG3 -0.00 0.07 0.08 -0.04 2.03 2.13 2yuwA9 PRO 107 HD2 -0.00 0.17 0.26 -0.04 3.68 4.06 2yuwA9 PRO 107 HD3 -0.00 0.11 0.18 -0.04 3.65 3.90 2yuwA9 SER 108 H -0.00 0.09 -0.92 -0.55 8.46 7.09 2yuwA9 SER 108 HA -0.00 0.06 0.20 -0.75 4.49 3.99 2yuwA9 SER 108 HB2 -0.00 0.16 -0.33 -0.04 3.95 3.73 2yuwA9 SER 108 HB3 0.00 -0.01 0.25 -0.04 3.93 4.13 2yuwA9 SER 109 H -0.00 0.06 -0.25 -0.55 8.46 7.72 2yuwA9 SER 109 HA -0.00 0.21 0.56 -0.75 4.49 4.51 2yuwA9 SER 109 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.91 2yuwA9 SER 109 HB3 -0.00 0.01 0.19 -0.04 3.93 4.09 2yuwA9 GLY 110 H 0.00 0.32 -0.86 -0.55 8.43 7.34 2yuwA9 GLY 110 HA2 0.00 0.07 0.10 -0.51 4.01 3.67 2yuwA9 GLY 110 HA3 0.00 0.15 0.35 -0.51 4.01 4.00