============================================================================= 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 -4.335 3.265 4.128 -99.200 -91.000 TRP6 28 1.020 -2.450 1.849 4.224 -99.200 -91.000 HIS 33 0.900 -20.168 9.456 5.444 -99.200 -91.000 TYR 42 0.840 -7.990 0.509 5.813 -99.200 -91.000 TYR 46 0.840 6.511 -6.508 -1.752 -99.200 -91.000 PHE 48 1.000 12.086 -7.082 -6.427 -99.200 -91.000 TRP 54 1.040 -0.244 -7.530 -8.164 -99.200 -91.000 TRP6 54 1.020 0.721 -5.393 -7.905 -99.200 -91.000 PHE 67 1.000 2.743 -3.475 5.550 -99.200 -91.000 PHE 79 1.000 5.126 -2.048 -10.817 -99.200 -91.000 TYR 95 0.840 -3.604 -1.530 -10.779 -99.200 -91.000 TYR 96 0.840 1.772 6.731 -6.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuwA12 GLY 1 HA2 -0.00 -0.07 0.20 -0.51 4.01 3.63 2yuwA12 GLY 1 HA3 -0.00 -0.05 0.12 -0.51 4.01 3.57 2yuwA12 SER 2 H -0.00 0.21 0.09 -0.55 8.46 8.20 2yuwA12 SER 2 HA -0.00 0.02 0.45 -0.75 4.49 4.20 2yuwA12 SER 2 HB2 -0.00 0.21 -0.23 -0.04 3.95 3.89 2yuwA12 SER 2 HB3 -0.01 0.00 -0.13 -0.04 3.93 3.75 2yuwA12 SER 3 H -0.00 0.12 0.12 -0.55 8.46 8.16 2yuwA12 SER 3 HA -0.01 -0.02 0.39 -0.75 4.49 4.10 2yuwA12 SER 3 HB2 -0.00 0.00 0.16 -0.04 3.95 4.06 2yuwA12 SER 3 HB3 -0.01 0.05 0.14 -0.04 3.93 4.07 2yuwA12 GLY 4 H -0.01 0.10 0.15 -0.55 8.43 8.13 2yuwA12 GLY 4 HA2 -0.01 0.19 0.84 -0.51 4.01 4.52 2yuwA12 GLY 4 HA3 -0.01 0.03 0.43 -0.51 4.01 3.95 2yuwA12 SER 5 H -0.01 0.38 -0.25 -0.55 8.46 8.03 2yuwA12 SER 5 HA -0.01 0.18 0.93 -0.75 4.49 4.84 2yuwA12 SER 5 HB2 -0.01 -0.05 -0.13 -0.04 3.95 3.73 2yuwA12 SER 5 HB3 -0.01 0.02 0.09 -0.04 3.93 3.99 2yuwA12 SER 6 H -0.01 0.25 -0.04 -0.55 8.46 8.12 2yuwA12 SER 6 HA -0.01 0.14 0.72 -0.75 4.49 4.59 2yuwA12 SER 6 HB2 -0.02 -0.04 -0.33 -0.04 3.95 3.52 2yuwA12 SER 6 HB3 -0.01 0.12 -0.26 -0.04 3.93 3.73 2yuwA12 GLY 7 H -0.01 0.10 0.02 -0.55 8.43 8.00 2yuwA12 GLY 7 HA2 -0.00 0.29 0.83 -0.51 4.01 4.62 2yuwA12 GLY 7 HA3 -0.00 -0.06 0.36 -0.51 4.01 3.80 2yuwA12 THR 8 H -0.00 0.28 -0.34 -0.55 8.28 7.67 2yuwA12 THR 8 HA 0.02 0.08 0.83 -0.75 4.39 4.57 2yuwA12 THR 8 HB 0.01 0.20 -0.05 -0.04 4.32 4.44 2yuwA12 THR 8 HG23 0.00 0.04 -0.11 -0.04 1.22 1.12 2yuwA12 SER 9 H 0.04 0.14 0.16 -0.55 8.46 8.25 2yuwA12 SER 9 HA 0.02 0.14 0.59 -0.75 4.49 4.48 2yuwA12 SER 9 HB2 0.05 -0.05 0.10 -0.04 3.95 4.00 2yuwA12 SER 9 HB3 0.03 0.07 0.13 -0.04 3.93 4.11 2yuwA12 PRO 10 HA -0.00 0.01 0.46 -0.51 4.44 4.40 2yuwA12 PRO 10 HB2 -0.03 0.16 0.00 -0.04 2.28 2.37 2yuwA12 PRO 10 HB3 -0.03 0.02 0.13 -0.04 2.02 2.11 2yuwA12 PRO 10 HG2 -0.00 0.01 0.01 -0.04 2.03 2.02 2yuwA12 PRO 10 HG3 -0.01 0.03 0.08 -0.04 2.03 2.10 2yuwA12 PRO 10 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 2yuwA12 PRO 10 HD3 0.00 0.16 0.24 -0.04 3.65 4.00 2yuwA12 PRO 11 HA 0.05 0.14 0.42 -0.51 4.44 4.54 2yuwA12 PRO 11 HB2 -0.24 0.04 -0.08 -0.04 2.28 1.95 2yuwA12 PRO 11 HB3 -0.17 0.03 -0.00 -0.04 2.02 1.83 2yuwA12 PRO 11 HG2 -0.20 0.09 0.03 -0.04 2.03 1.91 2yuwA12 PRO 11 HG3 -0.25 -0.05 -0.20 -0.04 2.03 1.48 2yuwA12 PRO 11 HD2 -0.07 0.15 0.25 -0.04 3.68 3.97 2yuwA12 PRO 11 HD3 -0.01 0.04 0.20 -0.04 3.65 3.85 2yuwA12 THR 12 H 0.06 0.31 0.15 -0.55 8.28 8.24 2yuwA12 THR 12 HA 0.00 0.19 0.89 -0.75 4.39 4.72 2yuwA12 THR 12 HB 0.02 -0.14 0.16 -0.04 4.32 4.31 2yuwA12 THR 12 HG23 0.02 0.05 -0.12 -0.04 1.22 1.12 2yuwA12 LEU 13 H 0.02 0.14 0.14 -0.55 8.37 8.12 2yuwA12 LEU 13 HA 0.02 0.03 0.29 -0.75 4.35 3.94 2yuwA12 LEU 13 HB2 0.06 0.11 -0.31 -0.04 1.64 1.46 2yuwA12 LEU 13 HB3 0.05 0.02 0.20 -0.04 1.64 1.86 2yuwA12 LEU 13 HG 0.02 -0.05 -0.03 -0.04 1.64 1.54 2yuwA12 LEU 13 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 2yuwA12 LEU 13 HD23 0.01 0.00 0.01 -0.04 0.89 0.88 2yuwA12 LEU 14 H 0.03 0.01 -0.25 -0.55 8.37 7.61 2yuwA12 LEU 14 HA 0.20 0.33 0.75 -0.75 4.35 4.87 2yuwA12 LEU 14 HB2 0.03 0.05 -0.09 -0.04 1.64 1.59 2yuwA12 LEU 14 HB3 0.00 -0.05 0.10 -0.04 1.64 1.65 2yuwA12 LEU 14 HG -0.00 -0.02 -0.09 -0.04 1.64 1.49 2yuwA12 LEU 14 HD13 0.23 -0.02 -0.24 -0.04 0.93 0.87 2yuwA12 LEU 14 HD23 0.24 0.01 -0.13 -0.04 0.89 0.97 2yuwA12 THR 15 H 0.17 0.68 0.39 -0.55 8.28 8.97 2yuwA12 THR 15 HA 0.33 0.11 0.76 -0.75 4.39 4.83 2yuwA12 THR 15 HB 0.09 0.04 -0.10 -0.04 4.32 4.31 2yuwA12 THR 15 HG23 0.13 -0.02 -0.12 -0.04 1.22 1.17 2yuwA12 VAL 16 H 0.25 0.16 0.10 -0.55 8.24 8.19 2yuwA12 VAL 16 HA 0.10 0.01 0.68 -0.75 4.13 4.16 2yuwA12 VAL 16 HB 0.03 0.02 0.12 -0.04 2.12 2.25 2yuwA12 VAL 16 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 2yuwA12 VAL 16 HG23 -0.09 -0.01 -0.02 -0.04 0.95 0.79 2yuwA12 ASP 17 H 0.06 0.08 0.32 -0.55 8.40 8.32 2yuwA12 ASP 17 HA 0.03 0.02 0.31 -0.75 4.63 4.24 2yuwA12 ASP 17 HB2 0.00 0.00 -0.12 -0.04 2.71 2.56 2yuwA12 ASP 17 HB3 0.01 -0.07 -0.06 -0.04 2.70 2.54 2yuwA12 SER 18 H 0.02 0.37 0.09 -0.55 8.46 8.38 2yuwA12 SER 18 HA 0.01 0.16 0.60 -0.75 4.49 4.50 2yuwA12 SER 18 HB2 -0.00 -0.08 -0.13 -0.04 3.95 3.70 2yuwA12 SER 18 HB3 -0.00 0.00 -0.06 -0.04 3.93 3.83 2yuwA12 VAL 19 H 0.00 0.25 0.17 -0.55 8.24 8.12 2yuwA12 VAL 19 HA -0.00 0.10 1.02 -0.75 4.13 4.49 2yuwA12 VAL 19 HB -0.01 0.08 0.05 -0.04 2.12 2.20 2yuwA12 VAL 19 HG13 -0.02 0.08 -0.16 -0.04 0.97 0.83 2yuwA12 VAL 19 HG23 -0.01 -0.02 -0.18 -0.04 0.95 0.70 2yuwA12 THR 20 H -0.01 0.52 0.12 -0.55 8.28 8.37 2yuwA12 THR 20 HA -0.01 0.08 0.57 -0.75 4.39 4.29 2yuwA12 THR 20 HB -0.01 -0.05 0.03 -0.04 4.32 4.25 2yuwA12 THR 20 HG23 -0.00 -0.05 0.04 -0.04 1.22 1.16 2yuwA12 ASP 21 H -0.00 0.12 0.03 -0.55 8.40 8.00 2yuwA12 ASP 21 HA -0.00 0.20 0.18 -0.75 4.63 4.25 2yuwA12 ASP 21 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.73 2yuwA12 ASP 21 HB3 0.00 0.06 0.10 -0.04 2.70 2.82 2yuwA12 THR 22 H -0.00 -0.17 -0.92 -0.55 8.28 6.64 2yuwA12 THR 22 HA 0.00 0.13 0.61 -0.75 4.39 4.38 2yuwA12 THR 22 HB -0.00 0.01 -0.01 -0.04 4.32 4.27 2yuwA12 THR 22 HG23 -0.00 0.00 -0.03 -0.04 1.22 1.15 2yuwA12 THR 23 H -0.00 0.02 0.07 -0.55 8.28 7.82 2yuwA12 THR 23 HA -0.01 0.23 0.75 -0.75 4.39 4.61 2yuwA12 THR 23 HB -0.00 0.18 -0.03 -0.04 4.32 4.42 2yuwA12 THR 23 HG23 -0.01 -0.03 -0.18 -0.04 1.22 0.97 2yuwA12 VAL 24 H -0.00 0.25 0.14 -0.55 8.24 8.07 2yuwA12 VAL 24 HA 0.00 0.11 0.98 -0.75 4.13 4.47 2yuwA12 VAL 24 HB 0.01 0.03 -0.05 -0.04 2.12 2.07 2yuwA12 VAL 24 HG13 -0.02 0.01 -0.24 -0.04 0.97 0.68 2yuwA12 VAL 24 HG23 0.00 -0.03 -0.07 -0.04 0.95 0.82 2yuwA12 THR 25 H 0.02 0.52 0.33 -0.55 8.28 8.61 2yuwA12 THR 25 HA 0.06 0.26 1.12 -0.75 4.39 5.07 2yuwA12 THR 25 HB 0.01 -0.07 0.22 -0.04 4.32 4.43 2yuwA12 THR 25 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.15 2yuwA12 MET 26 H 0.13 0.56 0.33 -0.55 8.47 8.95 2yuwA12 MET 26 HA 0.12 0.02 1.14 -0.75 4.52 5.04 2yuwA12 MET 26 HB2 0.35 -0.03 -0.05 -0.04 2.15 2.38 2yuwA12 MET 26 HB3 0.25 0.07 -0.00 -0.04 2.03 2.31 2yuwA12 MET 26 HG2 0.13 -0.10 -0.36 -0.04 2.63 2.26 2yuwA12 MET 26 HG3 0.15 -0.00 -0.18 -0.04 2.56 2.49 2yuwA12 MET 26 HE3 0.13 0.01 -0.20 -0.04 2.10 2.00 2yuwA12 ARG 27 H 0.18 0.56 0.39 -0.55 8.46 9.04 2yuwA12 ARG 27 HA -0.25 0.20 0.90 -0.75 4.34 4.44 2yuwA12 ARG 27 HB2 -0.11 0.08 0.16 -0.04 1.90 1.98 2yuwA12 ARG 27 HB3 -0.07 -0.04 -0.06 -0.04 1.80 1.59 2yuwA12 ARG 27 HG2 0.04 -0.09 -0.01 -0.04 1.67 1.57 2yuwA12 ARG 27 HG3 0.06 0.02 0.07 -0.04 1.67 1.78 2yuwA12 ARG 27 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.10 2yuwA12 ARG 27 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.10 2yuwA12 TRP 28 H -0.50 0.50 0.30 -0.55 7.97 7.73 2yuwA12 TRP 28 HA -0.04 0.34 0.51 -0.75 4.62 4.68 2yuwA12 TRP 28 HB2 -0.10 0.08 -0.01 -0.04 3.23 3.15 2yuwA12 TRP 28 HB3 -0.06 -0.02 -0.29 -0.04 3.23 2.81 2yuwA12 TRP 28 HD1 -0.37 0.11 -0.48 -0.04 7.22 6.44 2yuwA12 TRP 28 HE1 -1.38 0.03 -0.24 -0.04 10.20 8.57 2yuwA12 TRP 28 HE3 -0.03 -0.01 -0.46 -0.04 7.59 7.04 2yuwA12 TRP 28 HZ2 -0.06 0.09 -0.18 -0.04 7.44 7.25 2yuwA12 TRP 28 HZ3 0.05 -0.07 -0.28 -0.04 7.13 6.79 2yuwA12 TRP 28 HH2 0.12 -0.04 -0.31 -0.04 7.19 6.92 2yuwA12 ARG 29 H 0.25 0.47 0.19 -0.55 8.46 8.82 2yuwA12 ARG 29 HA 0.00 0.16 0.92 -0.75 4.34 4.67 2yuwA12 ARG 29 HB2 0.06 -0.03 -0.01 -0.04 1.90 1.87 2yuwA12 ARG 29 HB3 0.05 0.09 0.03 -0.04 1.80 1.93 2yuwA12 ARG 29 HG2 -0.03 0.06 0.04 -0.04 1.67 1.71 2yuwA12 ARG 29 HG3 -0.00 -0.03 -0.20 -0.04 1.67 1.40 2yuwA12 ARG 29 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 2yuwA12 ARG 29 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 2yuwA12 PRO 30 HA 0.33 0.07 0.37 -0.51 4.44 4.69 2yuwA12 PRO 30 HB2 0.14 0.14 -0.03 -0.04 2.28 2.49 2yuwA12 PRO 30 HB3 0.30 -0.01 0.06 -0.04 2.02 2.34 2yuwA12 PRO 30 HG2 0.06 0.06 -0.05 -0.04 2.03 2.06 2yuwA12 PRO 30 HG3 0.09 0.02 0.04 -0.04 2.03 2.14 2yuwA12 PRO 30 HD2 0.05 0.07 0.20 -0.04 3.68 3.95 2yuwA12 PRO 30 HD3 0.07 0.13 0.17 -0.04 3.65 3.98 2yuwA12 PRO 31 HA 0.07 0.07 0.39 -0.51 4.44 4.46 2yuwA12 PRO 31 HB2 0.06 -0.01 0.07 -0.04 2.28 2.37 2yuwA12 PRO 31 HB3 0.07 0.32 0.03 -0.04 2.02 2.40 2yuwA12 PRO 31 HG2 0.07 0.02 -0.01 -0.04 2.03 2.07 2yuwA12 PRO 31 HG3 0.08 0.02 0.08 -0.04 2.03 2.16 2yuwA12 PRO 31 HD2 0.18 0.06 0.14 -0.04 3.68 4.01 2yuwA12 PRO 31 HD3 0.26 0.14 0.10 -0.04 3.65 4.11 2yuwA12 ASP 32 H 0.04 0.12 0.15 -0.55 8.40 8.16 2yuwA12 ASP 32 HA -0.05 0.06 0.33 -0.75 4.63 4.21 2yuwA12 ASP 32 HB2 0.12 -0.07 0.09 -0.04 2.71 2.82 2yuwA12 ASP 32 HB3 0.02 0.01 0.06 -0.04 2.70 2.75 2yuwA12 HIS 33 H 0.11 0.02 -0.23 -0.55 8.41 7.76 2yuwA12 HIS 33 HA 0.02 0.24 0.87 -0.75 4.63 5.01 2yuwA12 HIS 33 HB2 0.01 -0.07 -0.04 -0.04 3.26 3.13 2yuwA12 HIS 33 HB3 0.01 0.01 -0.05 -0.04 3.20 3.12 2yuwA12 HIS 33 HD2 0.01 -0.00 0.03 -0.04 6.97 6.96 2yuwA12 HIS 33 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.65 2yuwA12 ILE 34 H 0.12 0.20 0.11 -0.55 8.25 8.13 2yuwA12 ILE 34 HA 0.05 0.09 1.01 -0.75 4.18 4.58 2yuwA12 ILE 34 HB 0.04 0.04 0.23 -0.04 1.89 2.15 2yuwA12 ILE 34 HG12 0.04 -0.04 -0.19 -0.04 1.49 1.25 2yuwA12 ILE 34 HG13 0.03 0.02 0.03 -0.04 1.21 1.25 2yuwA12 ILE 34 HG23 0.01 0.05 0.09 -0.04 0.93 1.04 2yuwA12 ILE 34 HD13 0.04 0.02 -0.03 -0.04 0.88 0.87 2yuwA12 GLY 35 H 0.03 0.13 0.18 -0.55 8.43 8.23 2yuwA12 GLY 35 HA2 0.02 0.04 0.35 -0.51 4.01 3.91 2yuwA12 GLY 35 HA3 0.01 0.29 0.46 -0.51 4.01 4.26 2yuwA12 ALA 36 H 0.00 0.14 0.20 -0.55 8.40 8.19 2yuwA12 ALA 36 HA 0.01 0.17 0.47 -0.75 4.34 4.22 2yuwA12 ALA 36 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2yuwA12 ALA 37 H -0.00 0.00 -0.15 -0.55 8.40 7.71 2yuwA12 ALA 37 HA -0.00 0.09 0.34 -0.75 4.34 4.01 2yuwA12 ALA 37 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.35 2yuwA12 GLY 38 H -0.00 0.07 -0.76 -0.55 8.43 7.19 2yuwA12 GLY 38 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 2yuwA12 GLY 38 HA3 -0.01 0.17 0.48 -0.51 4.01 4.14 2yuwA12 LEU 39 H -0.02 0.11 0.09 -0.55 8.37 8.01 2yuwA12 LEU 39 HA -0.06 -0.00 0.50 -0.75 4.35 4.03 2yuwA12 LEU 39 HB2 -0.04 -0.03 0.02 -0.04 1.64 1.54 2yuwA12 LEU 39 HB3 -0.03 -0.03 0.14 -0.04 1.64 1.68 2yuwA12 LEU 39 HG -0.25 0.19 -0.26 -0.04 1.64 1.28 2yuwA12 LEU 39 HD13 -0.14 0.01 -0.06 -0.04 0.93 0.70 2yuwA12 LEU 39 HD23 -0.15 -0.06 -0.12 -0.04 0.89 0.52 2yuwA12 ASP 40 H -0.11 0.34 0.25 -0.55 8.40 8.33 2yuwA12 ASP 40 HA -0.08 0.10 0.96 -0.75 4.63 4.85 2yuwA12 ASP 40 HB2 -0.06 0.09 0.14 -0.04 2.71 2.84 2yuwA12 ASP 40 HB3 -0.04 -0.05 0.01 -0.04 2.70 2.58 2yuwA12 GLY 41 H -0.18 0.12 0.00 -0.55 8.43 7.83 2yuwA12 GLY 41 HA2 -0.31 0.11 0.30 -0.51 4.01 3.60 2yuwA12 GLY 41 HA3 -0.06 -0.08 0.32 -0.51 4.01 3.67 2yuwA12 TYR 42 H 0.21 0.02 0.31 -0.55 8.29 8.28 2yuwA12 TYR 42 HA -0.03 0.11 0.84 -0.75 4.56 4.71 2yuwA12 TYR 42 HB2 -0.07 -0.02 -0.11 -0.04 3.06 2.82 2yuwA12 TYR 42 HB3 -0.20 0.01 0.03 -0.04 2.98 2.78 2yuwA12 TYR 42 HD2 0.13 0.06 -0.07 -0.04 7.15 7.23 2yuwA12 TYR 42 HE2 0.17 0.06 -0.10 -0.04 6.85 6.95 2yuwA12 VAL 43 H -0.03 0.39 0.24 -0.55 8.24 8.28 2yuwA12 VAL 43 HA -0.01 0.09 0.91 -0.75 4.13 4.36 2yuwA12 VAL 43 HB -0.08 0.04 0.08 -0.04 2.12 2.12 2yuwA12 VAL 43 HG13 -0.09 -0.02 -0.21 -0.04 0.97 0.62 2yuwA12 VAL 43 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.77 2yuwA12 LEU 44 H -0.14 0.14 0.14 -0.55 8.37 7.96 2yuwA12 LEU 44 HA -0.26 0.35 1.10 -0.75 4.35 4.79 2yuwA12 LEU 44 HB2 -0.29 -0.01 -0.15 -0.04 1.64 1.15 2yuwA12 LEU 44 HB3 -0.52 -0.09 0.01 -0.04 1.64 1.00 2yuwA12 LEU 44 HG -0.20 0.12 -0.07 -0.04 1.64 1.45 2yuwA12 LEU 44 HD13 0.05 -0.01 -0.19 -0.04 0.93 0.74 2yuwA12 LEU 44 HD23 -0.17 -0.00 -0.31 -0.04 0.89 0.37 2yuwA12 GLU 45 H -0.17 0.57 0.34 -0.55 8.60 8.79 2yuwA12 GLU 45 HA 0.07 0.11 1.00 -0.75 4.29 4.72 2yuwA12 GLU 45 HB2 -0.21 -0.04 -0.02 -0.04 2.09 1.77 2yuwA12 GLU 45 HB3 0.08 0.13 -0.02 -0.04 1.99 2.13 2yuwA12 GLU 45 HG2 -0.03 0.00 -0.17 -0.04 2.34 2.10 2yuwA12 GLU 45 HG3 -0.12 -0.17 -0.84 -0.04 2.34 1.17 2yuwA12 TYR 46 H 0.26 0.51 0.31 -0.55 8.29 8.82 2yuwA12 TYR 46 HA 0.48 0.31 1.08 -0.75 4.56 5.68 2yuwA12 TYR 46 HB2 0.19 0.07 0.09 -0.04 3.06 3.36 2yuwA12 TYR 46 HB3 0.13 -0.09 -0.08 -0.04 2.98 2.90 2yuwA12 TYR 46 HD2 0.13 -0.04 -0.13 -0.04 7.15 7.07 2yuwA12 TYR 46 HE2 0.11 0.04 -0.13 -0.04 6.85 6.83 2yuwA12 CYS 47 H 0.48 0.25 0.18 -0.55 8.50 8.86 2yuwA12 CYS 47 HA -0.20 0.15 0.97 -0.75 4.58 4.75 2yuwA12 CYS 47 HB2 -1.85 -0.07 -0.13 -0.04 2.97 0.88 2yuwA12 CYS 47 HB3 -1.29 -0.03 0.07 -0.04 2.97 1.67 2yuwA12 PHE 48 H 0.03 0.16 0.08 -0.55 8.34 8.06 2yuwA12 PHE 48 HA 0.01 0.11 0.47 -0.75 4.62 4.45 2yuwA12 PHE 48 HB2 -0.03 0.05 0.08 -0.04 3.15 3.21 2yuwA12 PHE 48 HB3 -0.04 -0.01 -0.16 -0.04 3.06 2.82 2yuwA12 PHE 48 HD2 0.08 -0.06 -0.01 -0.04 7.28 7.25 2yuwA12 PHE 48 HE2 0.03 0.03 0.03 -0.04 7.38 7.43 2yuwA12 PHE 48 HZ 0.01 0.05 0.05 -0.04 7.32 7.39 2yuwA12 GLU 49 H -0.95 0.20 0.22 -0.55 8.60 7.52 2yuwA12 GLU 49 HA -0.08 0.13 0.46 -0.75 4.29 4.04 2yuwA12 GLU 49 HB2 -0.15 -0.00 0.08 -0.04 2.09 1.98 2yuwA12 GLU 49 HB3 -0.38 0.13 0.19 -0.04 1.99 1.89 2yuwA12 GLU 49 HG2 -0.35 0.01 0.13 -0.04 2.34 2.09 2yuwA12 GLU 49 HG3 -0.59 -0.18 0.21 -0.04 2.34 1.74 2yuwA12 GLY 50 H 0.18 0.04 -0.09 -0.55 8.43 8.01 2yuwA12 GLY 50 HA2 0.04 0.19 0.66 -0.51 4.01 4.39 2yuwA12 GLY 50 HA3 0.14 -0.02 0.37 -0.51 4.01 3.99 2yuwA12 THR 51 H 0.02 0.57 -0.42 -0.55 8.28 7.90 2yuwA12 THR 51 HA -0.00 0.10 0.61 -0.75 4.39 4.35 2yuwA12 THR 51 HB -0.06 -0.10 0.10 -0.04 4.32 4.21 2yuwA12 THR 51 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 2yuwA12 GLU 52 H -0.05 0.12 0.16 -0.55 8.60 8.28 2yuwA12 GLU 52 HA -0.09 0.25 0.88 -0.75 4.29 4.58 2yuwA12 GLU 52 HB2 -0.04 0.01 0.15 -0.04 2.09 2.17 2yuwA12 GLU 52 HB3 -0.03 0.02 -0.07 -0.04 1.99 1.87 2yuwA12 GLU 52 HG2 -0.03 0.04 -0.19 -0.04 2.34 2.12 2yuwA12 GLU 52 HG3 -0.02 0.00 -0.02 -0.04 2.34 2.26 2yuwA12 ASP 53 H -0.10 0.07 0.08 -0.55 8.40 7.90 2yuwA12 ASP 53 HA -0.06 0.14 0.75 -0.75 4.63 4.71 2yuwA12 ASP 53 HB2 -0.01 0.01 -0.17 -0.04 2.71 2.50 2yuwA12 ASP 53 HB3 -0.01 -0.00 0.01 -0.04 2.70 2.66 2yuwA12 TRP 54 H 0.18 0.11 0.07 -0.55 7.97 7.79 2yuwA12 TRP 54 HA -0.06 0.03 0.32 -0.75 4.62 4.16 2yuwA12 TRP 54 HB2 -0.04 0.01 -0.02 -0.04 3.23 3.13 2yuwA12 TRP 54 HB3 -0.06 0.02 -0.13 -0.04 3.23 3.01 2yuwA12 TRP 54 HD1 -0.02 0.01 -0.02 -0.04 7.22 7.15 2yuwA12 TRP 54 HE1 0.01 0.03 -0.08 -0.04 10.20 10.12 2yuwA12 TRP 54 HE3 -0.00 -0.08 -0.50 -0.04 7.59 6.97 2yuwA12 TRP 54 HZ2 0.03 0.03 -0.10 -0.04 7.44 7.36 2yuwA12 TRP 54 HZ3 0.15 -0.03 -0.18 -0.04 7.13 7.02 2yuwA12 TRP 54 HH2 0.01 -0.00 -0.13 -0.04 7.19 7.02 2yuwA12 ILE 55 H 0.09 0.31 0.12 -0.55 8.25 8.22 2yuwA12 ILE 55 HA -0.02 0.18 0.97 -0.75 4.18 4.55 2yuwA12 ILE 55 HB -0.84 0.07 0.17 -0.04 1.89 1.25 2yuwA12 ILE 55 HG12 -0.13 0.01 -0.01 -0.04 1.49 1.32 2yuwA12 ILE 55 HG13 -0.17 -0.01 -0.24 -0.04 1.21 0.75 2yuwA12 ILE 55 HG23 -0.05 0.03 -0.02 -0.04 0.93 0.85 2yuwA12 ILE 55 HD13 -0.32 -0.03 0.06 -0.04 0.88 0.55 2yuwA12 VAL 56 H 0.03 0.19 0.16 -0.55 8.24 8.06 2yuwA12 VAL 56 HA 0.04 0.10 0.87 -0.75 4.13 4.39 2yuwA12 VAL 56 HB 0.04 0.01 0.14 -0.04 2.12 2.27 2yuwA12 VAL 56 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 2yuwA12 VAL 56 HG23 0.02 -0.02 -0.09 -0.04 0.95 0.82 2yuwA12 ALA 57 H 0.02 0.32 0.32 -0.55 8.40 8.51 2yuwA12 ALA 57 HA 0.23 0.17 0.72 -0.75 4.34 4.71 2yuwA12 ALA 57 HB3 -0.13 -0.03 0.01 -0.04 1.41 1.22 2yuwA12 ASN 58 H -0.04 0.08 0.13 -0.55 8.53 8.16 2yuwA12 ASN 58 HA 0.35 0.10 0.57 -0.75 4.76 5.03 2yuwA12 ASN 58 HB2 0.25 -0.00 -0.05 -0.04 2.88 3.04 2yuwA12 ASN 58 HB3 0.16 -0.05 0.03 -0.04 2.79 2.88 2yuwA12 ASN 58 HD21 0.12 -0.16 -0.55 -0.04 7.03 6.39 2yuwA12 ASN 58 HD22 0.05 0.31 -0.39 -0.04 7.74 7.67 2yuwA12 LYS 59 H 0.14 0.05 0.14 -0.55 8.42 8.21 2yuwA12 LYS 59 HA 0.07 0.20 0.60 -0.75 4.32 4.44 2yuwA12 LYS 59 HB2 0.08 0.03 0.12 -0.04 1.87 2.05 2yuwA12 LYS 59 HB3 0.07 -0.10 0.16 -0.04 1.79 1.87 2yuwA12 LYS 59 HG2 0.04 -0.03 0.00 -0.04 1.46 1.44 2yuwA12 LYS 59 HG3 0.04 0.03 -0.09 -0.04 1.46 1.40 2yuwA12 LYS 59 HD2 0.04 -0.00 0.02 -0.04 1.69 1.70 2yuwA12 LYS 59 HD3 0.06 0.07 0.03 -0.04 1.68 1.79 2yuwA12 LYS 59 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 2yuwA12 LYS 59 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 2yuwA12 ASP 60 H 0.08 -0.04 0.09 -0.55 8.40 7.99 2yuwA12 ASP 60 HA 0.04 0.28 0.91 -0.75 4.63 5.10 2yuwA12 ASP 60 HB2 0.05 -0.11 0.15 -0.04 2.71 2.76 2yuwA12 ASP 60 HB3 0.03 0.05 -0.01 -0.04 2.70 2.73 2yuwA12 LEU 61 H 0.08 0.09 0.22 -0.55 8.37 8.21 2yuwA12 LEU 61 HA 0.08 0.36 0.77 -0.75 4.35 4.81 2yuwA12 LEU 61 HB2 0.06 -0.08 -0.08 -0.04 1.64 1.50 2yuwA12 LEU 61 HB3 0.06 -0.06 0.07 -0.04 1.64 1.67 2yuwA12 LEU 61 HG 0.03 -0.09 -0.70 -0.04 1.64 0.84 2yuwA12 LEU 61 HD13 0.00 -0.02 -0.18 -0.04 0.93 0.69 2yuwA12 LEU 61 HD23 0.00 0.07 -0.05 -0.04 0.89 0.87 2yuwA12 ILE 62 H 0.21 0.28 0.24 -0.55 8.25 8.43 2yuwA12 ILE 62 HA 0.25 0.10 1.02 -0.75 4.18 4.79 2yuwA12 ILE 62 HB 0.54 -0.03 0.08 -0.04 1.89 2.44 2yuwA12 ILE 62 HG12 0.57 0.01 -0.09 -0.04 1.49 1.94 2yuwA12 ILE 62 HG13 0.26 -0.03 -0.30 -0.04 1.21 1.10 2yuwA12 ILE 62 HG23 0.49 0.01 -0.13 -0.04 0.93 1.27 2yuwA12 ILE 62 HD13 0.21 -0.05 -0.17 -0.04 0.88 0.83 2yuwA12 ASP 63 H 0.14 0.14 0.10 -0.55 8.40 8.23 2yuwA12 ASP 63 HA 0.14 0.06 0.45 -0.75 4.63 4.53 2yuwA12 ASP 63 HB2 0.07 0.01 0.10 -0.04 2.71 2.85 2yuwA12 ASP 63 HB3 0.06 -0.08 0.20 -0.04 2.70 2.83 2yuwA12 LYS 64 H 0.06 0.00 0.06 -0.55 8.42 7.99 2yuwA12 LYS 64 HA -0.02 0.08 0.44 -0.75 4.32 4.07 2yuwA12 LYS 64 HB2 -0.05 0.07 0.10 -0.04 1.87 1.95 2yuwA12 LYS 64 HB3 -0.11 0.01 0.07 -0.04 1.79 1.72 2yuwA12 LYS 64 HG2 -0.02 0.03 0.04 -0.04 1.46 1.46 2yuwA12 LYS 64 HG3 -0.01 -0.05 0.09 -0.04 1.46 1.45 2yuwA12 LYS 64 HD2 -0.04 -0.00 0.02 -0.04 1.69 1.63 2yuwA12 LYS 64 HD3 -0.07 0.03 0.01 -0.04 1.68 1.62 2yuwA12 LYS 64 HE2 -0.05 0.00 0.01 -0.04 2.99 2.92 2yuwA12 LYS 64 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.90 2yuwA12 THR 65 H -0.20 0.12 0.11 -0.55 8.28 7.76 2yuwA12 THR 65 HA -0.89 0.17 0.52 -0.75 4.39 3.43 2yuwA12 THR 65 HB -0.78 0.30 0.28 -0.04 4.32 4.08 2yuwA12 THR 65 HG23 -0.13 -0.01 0.02 -0.04 1.22 1.06 2yuwA12 LYS 66 H -0.45 0.32 -0.83 -0.55 8.42 6.91 2yuwA12 LYS 66 HA -0.61 0.17 0.60 -0.75 4.32 3.72 2yuwA12 LYS 66 HB2 -0.29 -0.00 -0.32 -0.04 1.87 1.22 2yuwA12 LYS 66 HB3 -0.18 -0.08 -0.09 -0.04 1.79 1.40 2yuwA12 LYS 66 HG2 -0.09 0.03 0.14 -0.04 1.46 1.50 2yuwA12 LYS 66 HG3 -0.16 0.07 0.22 -0.04 1.46 1.55 2yuwA12 LYS 66 HD2 -0.10 -0.07 -0.09 -0.04 1.69 1.39 2yuwA12 LYS 66 HD3 -0.06 -0.03 -0.07 -0.04 1.68 1.47 2yuwA12 LYS 66 HE2 -0.10 0.04 -0.03 -0.04 2.99 2.86 2yuwA12 LYS 66 HE3 -0.11 -0.04 -0.05 -0.04 2.99 2.75 2yuwA12 PHE 67 H 0.11 0.38 0.18 -0.55 8.34 8.45 2yuwA12 PHE 67 HA 0.04 0.17 0.81 -0.75 4.62 4.89 2yuwA12 PHE 67 HB2 0.39 0.03 -0.27 -0.04 3.15 3.26 2yuwA12 PHE 67 HB3 0.26 -0.03 -0.12 -0.04 3.06 3.13 2yuwA12 PHE 67 HD2 0.13 -0.00 -0.25 -0.04 7.28 7.12 2yuwA12 PHE 67 HE2 0.07 -0.01 -0.18 -0.04 7.38 7.22 2yuwA12 PHE 67 HZ 0.07 0.19 -0.40 -0.04 7.32 7.15 2yuwA12 THR 68 H -0.57 0.20 0.06 -0.55 8.28 7.41 2yuwA12 THR 68 HA 0.13 0.34 0.97 -0.75 4.39 5.07 2yuwA12 THR 68 HB -0.12 -0.06 0.04 -0.04 4.32 4.15 2yuwA12 THR 68 HG23 -0.01 0.03 -0.32 -0.04 1.22 0.87 2yuwA12 ILE 69 H 0.14 0.23 0.05 -0.55 8.25 8.12 2yuwA12 ILE 69 HA 0.18 0.05 0.44 -0.75 4.18 4.09 2yuwA12 ILE 69 HB -0.11 -0.09 0.11 -0.04 1.89 1.76 2yuwA12 ILE 69 HG12 -0.22 0.03 -0.09 -0.04 1.49 1.16 2yuwA12 ILE 69 HG13 0.07 -0.08 -0.08 -0.04 1.21 1.09 2yuwA12 ILE 69 HG23 -0.61 0.05 -0.21 -0.04 0.93 0.12 2yuwA12 ILE 69 HD13 -0.17 -0.00 -0.12 -0.04 0.88 0.55 2yuwA12 THR 70 H 0.06 0.18 0.27 -0.55 8.28 8.25 2yuwA12 THR 70 HA -0.01 0.01 0.56 -0.75 4.39 4.20 2yuwA12 THR 70 HB 0.00 -0.01 0.00 -0.04 4.32 4.27 2yuwA12 THR 70 HG23 -0.03 0.04 0.01 -0.04 1.22 1.20 2yuwA12 GLY 71 H -0.00 0.10 0.13 -0.55 8.43 8.11 2yuwA12 GLY 71 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 2yuwA12 GLY 71 HA3 0.01 0.14 0.71 -0.51 4.01 4.36 2yuwA12 LEU 72 H 0.01 0.23 0.19 -0.55 8.37 8.26 2yuwA12 LEU 72 HA 0.07 0.18 0.89 -0.75 4.35 4.74 2yuwA12 LEU 72 HB2 0.01 0.09 0.13 -0.04 1.64 1.82 2yuwA12 LEU 72 HB3 0.05 0.03 -0.13 -0.04 1.64 1.55 2yuwA12 LEU 72 HG -0.05 0.07 -0.40 -0.04 1.64 1.21 2yuwA12 LEU 72 HD13 -0.05 -0.03 -0.07 -0.04 0.93 0.74 2yuwA12 LEU 72 HD23 0.16 -0.00 -0.06 -0.04 0.89 0.94 2yuwA12 PRO 73 HA 0.05 -0.03 0.50 -0.51 4.44 4.45 2yuwA12 PRO 73 HB2 0.11 0.14 -0.00 -0.04 2.28 2.49 2yuwA12 PRO 73 HB3 0.07 -0.02 0.09 -0.04 2.02 2.12 2yuwA12 PRO 73 HG2 0.37 0.00 0.10 -0.04 2.03 2.46 2yuwA12 PRO 73 HG3 0.26 0.01 0.08 -0.04 2.03 2.34 2yuwA12 PRO 73 HD2 0.28 0.07 0.19 -0.04 3.68 4.18 2yuwA12 PRO 73 HD3 0.05 0.15 0.10 -0.04 3.65 3.92 2yuwA12 THR 74 H 0.03 0.02 0.24 -0.55 8.28 8.03 2yuwA12 THR 74 HA 0.01 0.20 0.45 -0.75 4.39 4.30 2yuwA12 THR 74 HB 0.01 -0.04 0.08 -0.04 4.32 4.34 2yuwA12 THR 74 HG23 0.00 -0.01 0.11 -0.04 1.22 1.28 2yuwA12 ASP 75 H -0.00 0.19 0.22 -0.55 8.40 8.25 2yuwA12 ASP 75 HA -0.02 -0.02 0.27 -0.75 4.63 4.11 2yuwA12 ASP 75 HB2 -0.01 -0.02 0.19 -0.04 2.71 2.83 2yuwA12 ASP 75 HB3 -0.01 -0.06 0.04 -0.04 2.70 2.64 2yuwA12 ALA 76 H -0.02 0.14 -0.15 -0.55 8.40 7.82 2yuwA12 ALA 76 HA -0.09 0.12 0.93 -0.75 4.34 4.54 2yuwA12 ALA 76 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 2yuwA12 LYS 77 H -0.26 0.15 0.17 -0.55 8.42 7.92 2yuwA12 LYS 77 HA -0.21 0.18 0.89 -0.75 4.32 4.43 2yuwA12 LYS 77 HB2 -0.24 -0.03 0.11 -0.04 1.87 1.66 2yuwA12 LYS 77 HB3 -0.32 0.07 -0.04 -0.04 1.79 1.45 2yuwA12 LYS 77 HG2 -0.14 0.03 -0.13 -0.04 1.46 1.17 2yuwA12 LYS 77 HG3 -0.12 -0.04 -0.19 -0.04 1.46 1.07 2yuwA12 LYS 77 HD2 -0.09 -0.01 -0.04 -0.04 1.69 1.50 2yuwA12 LYS 77 HD3 -0.12 0.03 -0.05 -0.04 1.68 1.49 2yuwA12 LYS 77 HE2 -0.06 0.03 -0.08 -0.04 2.99 2.84 2yuwA12 LYS 77 HE3 -0.06 -0.02 -0.09 -0.04 2.99 2.77 2yuwA12 ILE 78 H -0.31 0.45 0.24 -0.55 8.25 8.08 2yuwA12 ILE 78 HA -0.45 0.22 0.68 -0.75 4.18 3.87 2yuwA12 ILE 78 HB 0.16 -0.08 0.02 -0.04 1.89 1.94 2yuwA12 ILE 78 HG12 0.02 -0.01 -0.17 -0.04 1.49 1.28 2yuwA12 ILE 78 HG13 -0.10 0.21 -0.01 -0.04 1.21 1.27 2yuwA12 ILE 78 HG23 0.00 -0.00 -0.26 -0.04 0.93 0.63 2yuwA12 ILE 78 HD13 0.04 -0.03 -0.41 -0.04 0.88 0.43 2yuwA12 PHE 79 H 0.14 0.23 0.18 -0.55 8.34 8.35 2yuwA12 PHE 79 HA 0.12 0.13 0.99 -0.75 4.62 5.11 2yuwA12 PHE 79 HB2 0.24 -0.12 0.09 -0.04 3.15 3.32 2yuwA12 PHE 79 HB3 0.43 0.05 0.03 -0.04 3.06 3.53 2yuwA12 PHE 79 HD2 -0.06 0.11 -0.01 -0.04 7.28 7.28 2yuwA12 PHE 79 HE2 -0.06 0.04 -0.10 -0.04 7.38 7.23 2yuwA12 PHE 79 HZ -0.04 -0.01 -0.08 -0.04 7.32 7.15 2yuwA12 VAL 80 H 0.30 0.24 0.16 -0.55 8.24 8.39 2yuwA12 VAL 80 HA 0.21 0.25 1.02 -0.75 4.13 4.86 2yuwA12 VAL 80 HB 0.09 -0.00 0.07 -0.04 2.12 2.24 2yuwA12 VAL 80 HG13 0.06 -0.00 -0.19 -0.04 0.97 0.79 2yuwA12 VAL 80 HG23 0.08 -0.01 -0.27 -0.04 0.95 0.70 2yuwA12 ARG 81 H -0.09 0.56 0.30 -0.55 8.46 8.68 2yuwA12 ARG 81 HA -0.24 0.37 1.07 -0.75 4.34 4.79 2yuwA12 ARG 81 HB2 -0.81 -0.04 0.04 -0.04 1.90 1.05 2yuwA12 ARG 81 HB3 -0.70 0.01 -0.05 -0.04 1.80 1.02 2yuwA12 ARG 81 HG2 -0.27 -0.20 -0.55 -0.04 1.67 0.61 2yuwA12 ARG 81 HG3 -1.89 -0.02 -0.15 -0.04 1.67 -0.44 2yuwA12 ARG 81 HD2 -1.56 -0.01 -0.20 -0.04 3.22 1.41 2yuwA12 ARG 81 HD3 -0.41 0.23 0.04 -0.04 3.22 3.05 2yuwA12 VAL 82 H -0.27 0.32 0.28 -0.55 8.24 8.02 2yuwA12 VAL 82 HA -0.35 0.33 1.12 -0.75 4.13 4.48 2yuwA12 VAL 82 HB -0.71 0.02 -0.06 -0.04 2.12 1.33 2yuwA12 VAL 82 HG13 -0.59 0.01 -0.24 -0.04 0.97 0.11 2yuwA12 VAL 82 HG23 -0.32 0.00 0.02 -0.04 0.95 0.61 2yuwA12 LYS 83 H -0.25 0.46 0.28 -0.55 8.42 8.36 2yuwA12 LYS 83 HA -0.15 0.18 0.89 -0.75 4.32 4.49 2yuwA12 LYS 83 HB2 -0.11 0.17 -0.05 -0.04 1.87 1.83 2yuwA12 LYS 83 HB3 -0.18 -0.03 -0.16 -0.04 1.79 1.38 2yuwA12 LYS 83 HG2 -0.23 -0.05 -0.11 -0.04 1.46 1.03 2yuwA12 LYS 83 HG3 -0.15 -0.05 0.07 -0.04 1.46 1.30 2yuwA12 LYS 83 HD2 -0.10 0.02 -0.13 -0.04 1.69 1.44 2yuwA12 LYS 83 HD3 -0.16 0.01 -0.11 -0.04 1.68 1.38 2yuwA12 LYS 83 HE2 -0.17 -0.02 -0.11 -0.04 2.99 2.64 2yuwA12 LYS 83 HE3 -0.12 -0.03 -0.09 -0.04 2.99 2.71 2yuwA12 ALA 84 H -0.06 0.17 0.17 -0.55 8.40 8.13 2yuwA12 ALA 84 HA 0.07 0.06 0.54 -0.75 4.34 4.26 2yuwA12 ALA 84 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 2yuwA12 VAL 85 H -0.08 0.30 0.27 -0.55 8.24 8.19 2yuwA12 VAL 85 HA -0.05 0.09 0.89 -0.75 4.13 4.31 2yuwA12 VAL 85 HB -0.05 0.07 0.05 -0.04 2.12 2.15 2yuwA12 VAL 85 HG13 -0.04 -0.00 -0.20 -0.04 0.97 0.69 2yuwA12 VAL 85 HG23 -0.05 -0.02 -0.18 -0.04 0.95 0.66 2yuwA12 ASN 86 H -0.04 0.36 0.01 -0.55 8.53 8.31 2yuwA12 ASN 86 HA -0.05 0.11 0.96 -0.75 4.76 5.03 2yuwA12 ASN 86 HB2 -0.03 -0.15 -0.02 -0.04 2.88 2.65 2yuwA12 ASN 86 HB3 -0.03 0.12 -0.02 -0.04 2.79 2.82 2yuwA12 ASN 86 HD21 -0.03 0.41 0.03 -0.04 7.03 7.40 2yuwA12 ASN 86 HD22 -0.03 -0.00 -0.36 -0.04 7.74 7.31 2yuwA12 ALA 87 H -0.03 0.34 0.11 -0.55 8.40 8.28 2yuwA12 ALA 87 HA -0.02 0.11 0.38 -0.75 4.34 4.05 2yuwA12 ALA 87 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2yuwA12 ALA 88 H -0.02 -0.03 -0.14 -0.55 8.40 7.67 2yuwA12 ALA 88 HA -0.01 0.12 0.47 -0.75 4.34 4.16 2yuwA12 ALA 88 HB3 -0.01 -0.04 0.11 -0.04 1.41 1.43 2yuwA12 GLY 89 H -0.02 -0.00 -0.14 -0.55 8.43 7.72 2yuwA12 GLY 89 HA2 -0.02 0.17 0.25 -0.51 4.01 3.90 2yuwA12 GLY 89 HA3 -0.02 0.04 0.15 -0.51 4.01 3.67 2yuwA12 ALA 90 H -0.03 0.16 0.09 -0.55 8.40 8.08 2yuwA12 ALA 90 HA -0.04 0.30 0.97 -0.75 4.34 4.81 2yuwA12 ALA 90 HB3 -0.05 0.02 0.01 -0.04 1.41 1.35 2yuwA12 SER 91 H -0.04 0.39 0.20 -0.55 8.46 8.45 2yuwA12 SER 91 HA -0.03 0.15 0.83 -0.75 4.49 4.68 2yuwA12 SER 91 HB2 -0.02 0.03 0.00 -0.04 3.95 3.92 2yuwA12 SER 91 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.91 2yuwA12 GLU 92 H -0.02 0.07 0.16 -0.55 8.60 8.25 2yuwA12 GLU 92 HA -0.03 0.07 0.36 -0.75 4.29 3.93 2yuwA12 GLU 92 HB2 0.01 0.07 0.10 -0.04 2.09 2.22 2yuwA12 GLU 92 HB3 -0.01 -0.04 0.17 -0.04 1.99 2.07 2yuwA12 GLU 92 HG2 -0.01 -0.09 0.07 -0.04 2.34 2.27 2yuwA12 GLU 92 HG3 -0.02 0.08 -0.27 -0.04 2.34 2.08 2yuwA12 PRO 93 HA -0.21 0.08 0.38 -0.51 4.44 4.18 2yuwA12 PRO 93 HB2 -0.54 0.01 -0.15 -0.04 2.28 1.56 2yuwA12 PRO 93 HB3 -0.32 0.03 -0.00 -0.04 2.02 1.68 2yuwA12 PRO 93 HG2 0.09 0.01 0.07 -0.04 2.03 2.16 2yuwA12 PRO 93 HG3 -0.07 0.04 0.03 -0.04 2.03 1.98 2yuwA12 PRO 93 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 2yuwA12 PRO 93 HD3 -0.06 0.16 0.15 -0.04 3.65 3.85 2yuwA12 LYS 94 H -0.23 0.38 0.23 -0.55 8.42 8.24 2yuwA12 LYS 94 HA -0.05 0.09 0.69 -0.75 4.32 4.30 2yuwA12 LYS 94 HB2 -0.10 0.09 0.17 -0.04 1.87 1.99 2yuwA12 LYS 94 HB3 -0.16 -0.06 0.36 -0.04 1.79 1.89 2yuwA12 LYS 94 HG2 -0.07 -0.03 -0.00 -0.04 1.46 1.32 2yuwA12 LYS 94 HG3 -0.04 -0.04 -0.40 -0.04 1.46 0.94 2yuwA12 LYS 94 HD2 -0.02 0.03 -0.06 -0.04 1.69 1.60 2yuwA12 LYS 94 HD3 -0.04 0.06 0.03 -0.04 1.68 1.69 2yuwA12 LYS 94 HE2 -0.04 -0.04 0.03 -0.04 2.99 2.89 2yuwA12 LYS 94 HE3 -0.05 -0.05 0.01 -0.04 2.99 2.86 2yuwA12 TYR 95 H 0.13 0.22 0.16 -0.55 8.29 8.25 2yuwA12 TYR 95 HA 0.04 0.10 0.75 -0.75 4.56 4.69 2yuwA12 TYR 95 HB2 0.00 -0.02 0.16 -0.04 3.06 3.16 2yuwA12 TYR 95 HB3 0.05 0.09 -0.03 -0.04 2.98 3.05 2yuwA12 TYR 95 HD2 0.03 0.08 -0.04 -0.04 7.15 7.18 2yuwA12 TYR 95 HE2 0.10 -0.01 -0.06 -0.04 6.85 6.84 2yuwA12 TYR 96 H 0.23 0.25 0.18 -0.55 8.29 8.40 2yuwA12 TYR 96 HA 0.07 -0.02 0.40 -0.75 4.56 4.26 2yuwA12 TYR 96 HB2 0.07 0.07 0.14 -0.04 3.06 3.30 2yuwA12 TYR 96 HB3 0.14 0.00 0.03 -0.04 2.98 3.11 2yuwA12 TYR 96 HD2 0.07 -0.03 -0.25 -0.04 7.15 6.91 2yuwA12 TYR 96 HE2 0.05 -0.15 0.06 -0.04 6.85 6.77 2yuwA12 SER 97 H -0.20 0.07 0.18 -0.55 8.46 7.96 2yuwA12 SER 97 HA 0.11 0.06 0.36 -0.75 4.49 4.27 2yuwA12 SER 97 HB2 -0.02 0.01 0.18 -0.04 3.95 4.08 2yuwA12 SER 97 HB3 0.12 -0.10 0.22 -0.04 3.93 4.12 2yuwA12 GLN 98 H 0.52 0.02 0.01 -0.55 8.47 8.47 2yuwA12 GLN 98 HA 0.17 0.23 0.89 -0.75 4.36 4.89 2yuwA12 GLN 98 HB2 0.09 0.03 0.10 -0.04 2.15 2.32 2yuwA12 GLN 98 HB3 0.15 -0.09 0.03 -0.04 2.02 2.06 2yuwA12 GLN 98 HG2 0.18 -0.12 -0.01 -0.04 2.40 2.41 2yuwA12 GLN 98 HG3 -0.00 0.30 -0.38 -0.04 2.39 2.26 2yuwA12 GLN 98 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.90 2yuwA12 GLN 98 HE22 0.03 -0.04 -0.00 -0.04 7.69 7.64 2yuwA12 PRO 99 HA 0.05 0.02 0.49 -0.51 4.44 4.49 2yuwA12 PRO 99 HB2 -0.25 0.06 -0.01 -0.04 2.28 2.03 2yuwA12 PRO 99 HB3 -0.07 0.03 0.09 -0.04 2.02 2.04 2yuwA12 PRO 99 HG2 -0.03 -0.02 0.02 -0.04 2.03 1.96 2yuwA12 PRO 99 HG3 0.06 0.04 0.05 -0.04 2.03 2.13 2yuwA12 PRO 99 HD2 0.07 0.04 0.22 -0.04 3.68 3.97 2yuwA12 PRO 99 HD3 0.18 0.20 0.20 -0.04 3.65 4.19 2yuwA12 ILE 100 H -0.14 0.22 0.18 -0.55 8.25 7.97 2yuwA12 ILE 100 HA -0.15 0.13 0.70 -0.75 4.18 4.12 2yuwA12 ILE 100 HB -0.08 -0.04 -0.04 -0.04 1.89 1.69 2yuwA12 ILE 100 HG12 -0.14 -0.03 -0.09 -0.04 1.49 1.18 2yuwA12 ILE 100 HG13 -0.37 0.09 -0.11 -0.04 1.21 0.78 2yuwA12 ILE 100 HG23 -0.07 -0.00 -0.22 -0.04 0.93 0.60 2yuwA12 ILE 100 HD13 -0.14 0.04 0.02 -0.04 0.88 0.76 2yuwA12 LEU 101 H -0.08 0.20 0.11 -0.55 8.37 8.06 2yuwA12 LEU 101 HA -0.10 0.23 0.88 -0.75 4.35 4.61 2yuwA12 LEU 101 HB2 -0.07 0.03 -0.08 -0.04 1.64 1.48 2yuwA12 LEU 101 HB3 -0.05 -0.00 0.11 -0.04 1.64 1.66 2yuwA12 LEU 101 HG -0.04 -0.04 -0.52 -0.04 1.64 0.99 2yuwA12 LEU 101 HD13 -0.07 0.02 -0.28 -0.04 0.93 0.56 2yuwA12 LEU 101 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.72 2yuwA12 VAL 102 H -0.06 0.53 0.11 -0.55 8.24 8.27 2yuwA12 VAL 102 HA -0.02 -0.01 0.19 -0.75 4.13 3.54 2yuwA12 VAL 102 HB -0.01 -0.03 -0.09 -0.04 2.12 1.95 2yuwA12 VAL 102 HG13 -0.00 0.00 0.04 -0.04 0.97 0.97 2yuwA12 VAL 102 HG23 0.00 0.04 -0.36 -0.04 0.95 0.59 2yuwA12 LYS 103 H -0.02 0.62 0.26 -0.55 8.42 8.73 2yuwA12 LYS 103 HA -0.01 0.01 0.75 -0.75 4.32 4.31 2yuwA12 LYS 103 HB2 -0.02 -0.05 -0.30 -0.04 1.87 1.46 2yuwA12 LYS 103 HB3 -0.02 0.09 -0.04 -0.04 1.79 1.78 2yuwA12 LYS 103 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 2yuwA12 LYS 103 HG3 -0.01 0.05 0.02 -0.04 1.46 1.48 2yuwA12 LYS 103 HD2 -0.01 -0.05 0.16 -0.04 1.69 1.75 2yuwA12 LYS 103 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 2yuwA12 LYS 103 HE2 -0.01 0.00 0.04 -0.04 2.99 2.99 2yuwA12 LYS 103 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 2yuwA12 GLU 104 H -0.01 0.05 0.12 -0.55 8.60 8.22 2yuwA12 GLU 104 HA -0.01 0.18 0.45 -0.75 4.29 4.15 2yuwA12 GLU 104 HB2 -0.00 -0.14 0.18 -0.04 2.09 2.09 2yuwA12 GLU 104 HB3 -0.00 0.03 0.09 -0.04 1.99 2.06 2yuwA12 GLU 104 HG2 -0.00 0.02 -0.18 -0.04 2.34 2.13 2yuwA12 GLU 104 HG3 -0.00 0.03 0.12 -0.04 2.34 2.44 2yuwA12 SER 105 H -0.00 0.14 0.12 -0.55 8.46 8.17 2yuwA12 SER 105 HA -0.00 0.19 0.95 -0.75 4.49 4.87 2yuwA12 SER 105 HB2 -0.00 0.07 0.02 -0.04 3.95 4.00 2yuwA12 SER 105 HB3 -0.00 -0.03 0.23 -0.04 3.93 4.09 2yuwA12 GLY 106 H -0.00 0.14 -0.04 -0.55 8.43 7.98 2yuwA12 GLY 106 HA2 -0.00 0.07 0.41 -0.51 4.01 3.97 2yuwA12 GLY 106 HA3 -0.00 0.01 0.26 -0.51 4.01 3.76 2yuwA12 PRO 107 HA 0.00 0.06 0.47 -0.51 4.44 4.46 2yuwA12 PRO 107 HB2 -0.00 0.05 0.05 -0.04 2.28 2.34 2yuwA12 PRO 107 HB3 -0.00 0.03 0.13 -0.04 2.02 2.13 2yuwA12 PRO 107 HG2 -0.00 0.01 0.14 -0.04 2.03 2.13 2yuwA12 PRO 107 HG3 -0.00 0.02 0.11 -0.04 2.03 2.12 2yuwA12 PRO 107 HD2 -0.00 0.03 0.19 -0.04 3.68 3.86 2yuwA12 PRO 107 HD3 -0.00 0.15 0.22 -0.04 3.65 3.98 2yuwA12 SER 108 H 0.00 0.17 0.24 -0.55 8.46 8.32 2yuwA12 SER 108 HA 0.00 0.01 0.38 -0.75 4.49 4.12 2yuwA12 SER 108 HB2 0.00 -0.00 0.01 -0.04 3.95 3.91 2yuwA12 SER 108 HB3 0.00 0.04 0.12 -0.04 3.93 4.06 2yuwA12 SER 109 H 0.00 0.20 0.22 -0.55 8.46 8.34 2yuwA12 SER 109 HA 0.00 0.12 0.71 -0.75 4.49 4.57 2yuwA12 SER 109 HB2 0.00 -0.05 0.05 -0.04 3.95 3.91 2yuwA12 SER 109 HB3 0.00 0.14 -0.20 -0.04 3.93 3.83 2yuwA12 GLY 110 H 0.00 0.23 0.05 -0.55 8.43 8.17 2yuwA12 GLY 110 HA2 0.00 0.22 0.61 -0.51 4.01 4.33 2yuwA12 GLY 110 HA3 0.00 0.06 0.14 -0.51 4.01 3.71