============================================================================= 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 -4.258 3.276 4.207 -99.200 -91.000 TRP6 28 1.020 -2.363 1.895 4.469 -99.200 -91.000 HIS 33 0.900 -21.389 5.870 5.690 -99.200 -91.000 TYR 42 0.840 -7.258 0.379 6.313 -99.200 -91.000 TYR 46 0.840 6.241 -6.508 -1.891 -99.200 -91.000 PHE 48 1.000 11.644 -7.094 -6.543 -99.200 -91.000 TRP 54 1.040 -0.191 -6.930 -8.312 -99.200 -91.000 TRP6 54 1.020 0.487 -4.791 -7.585 -99.200 -91.000 PHE 67 1.000 2.703 -3.040 5.868 -99.200 -91.000 PHE 79 1.000 4.836 -1.703 -11.540 -99.200 -91.000 TYR 95 0.840 -3.948 -1.455 -9.804 -99.200 -91.000 TYR 96 0.840 1.563 7.548 -6.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuwA5 GLY 1 HA2 -0.01 -0.03 0.14 -0.51 4.01 3.60 2yuwA5 GLY 1 HA3 -0.01 -0.04 0.15 -0.51 4.01 3.60 2yuwA5 SER 2 H -0.01 0.12 -0.00 -0.55 8.46 8.02 2yuwA5 SER 2 HA -0.01 0.22 0.93 -0.75 4.49 4.88 2yuwA5 SER 2 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.00 2yuwA5 SER 2 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.89 2yuwA5 SER 3 H -0.00 0.41 -0.12 -0.55 8.46 8.21 2yuwA5 SER 3 HA -0.00 0.02 0.41 -0.75 4.49 4.15 2yuwA5 SER 3 HB2 -0.01 -0.04 -0.27 -0.04 3.95 3.59 2yuwA5 SER 3 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.91 2yuwA5 GLY 4 H -0.00 0.10 0.12 -0.55 8.43 8.10 2yuwA5 GLY 4 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 2yuwA5 GLY 4 HA3 -0.00 0.01 0.32 -0.51 4.01 3.83 2yuwA5 SER 5 H 0.00 0.09 0.08 -0.55 8.46 8.09 2yuwA5 SER 5 HA -0.00 0.22 0.52 -0.75 4.49 4.47 2yuwA5 SER 5 HB2 0.01 0.07 0.06 -0.04 3.95 4.04 2yuwA5 SER 5 HB3 0.00 0.00 0.08 -0.04 3.93 3.98 2yuwA5 SER 6 H -0.01 0.59 -0.59 -0.55 8.46 7.91 2yuwA5 SER 6 HA -0.01 -0.00 0.07 -0.75 4.49 3.79 2yuwA5 SER 6 HB2 -0.02 -0.17 -0.23 -0.04 3.95 3.49 2yuwA5 SER 6 HB3 -0.02 0.18 -0.20 -0.04 3.93 3.85 2yuwA5 GLY 7 H 0.00 -0.03 -0.62 -0.55 8.43 7.24 2yuwA5 GLY 7 HA2 0.01 -0.06 0.28 -0.51 4.01 3.74 2yuwA5 GLY 7 HA3 0.00 -0.07 0.37 -0.51 4.01 3.80 2yuwA5 THR 8 H 0.00 0.47 0.34 -0.55 8.28 8.54 2yuwA5 THR 8 HA 0.04 0.04 0.77 -0.75 4.39 4.48 2yuwA5 THR 8 HB -0.01 0.11 -0.02 -0.04 4.32 4.36 2yuwA5 THR 8 HG23 0.01 0.15 0.19 -0.04 1.22 1.53 2yuwA5 SER 9 H 0.04 0.10 0.20 -0.55 8.46 8.25 2yuwA5 SER 9 HA 0.02 0.20 0.66 -0.75 4.49 4.61 2yuwA5 SER 9 HB2 0.05 -0.13 0.18 -0.04 3.95 4.01 2yuwA5 SER 9 HB3 0.03 0.14 0.05 -0.04 3.93 4.11 2yuwA5 PRO 10 HA -0.01 0.01 0.40 -0.51 4.44 4.33 2yuwA5 PRO 10 HB2 -0.02 0.19 0.05 -0.04 2.28 2.46 2yuwA5 PRO 10 HB3 -0.03 -0.04 0.11 -0.04 2.02 2.02 2yuwA5 PRO 10 HG2 0.01 0.02 -0.00 -0.04 2.03 2.02 2yuwA5 PRO 10 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 2yuwA5 PRO 10 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 2yuwA5 PRO 10 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 2yuwA5 PRO 11 HA 0.07 0.14 0.38 -0.51 4.44 4.52 2yuwA5 PRO 11 HB2 -0.07 -0.00 -0.09 -0.04 2.28 2.07 2yuwA5 PRO 11 HB3 -0.10 0.04 -0.01 -0.04 2.02 1.91 2yuwA5 PRO 11 HG2 -0.13 0.09 -0.05 -0.04 2.03 1.90 2yuwA5 PRO 11 HG3 -0.25 0.01 -0.31 -0.04 2.03 1.44 2yuwA5 PRO 11 HD2 -0.06 0.15 0.18 -0.04 3.68 3.91 2yuwA5 PRO 11 HD3 -0.03 0.08 -0.04 -0.04 3.65 3.61 2yuwA5 THR 12 H 0.09 0.39 0.14 -0.55 8.28 8.35 2yuwA5 THR 12 HA 0.05 0.17 0.80 -0.75 4.39 4.66 2yuwA5 THR 12 HB 0.04 -0.15 0.12 -0.04 4.32 4.30 2yuwA5 THR 12 HG23 0.03 0.08 -0.22 -0.04 1.22 1.07 2yuwA5 LEU 13 H 0.05 0.14 0.12 -0.55 8.37 8.14 2yuwA5 LEU 13 HA 0.06 0.03 0.31 -0.75 4.35 4.00 2yuwA5 LEU 13 HB2 0.07 0.16 0.01 -0.04 1.64 1.85 2yuwA5 LEU 13 HB3 0.06 0.00 0.13 -0.04 1.64 1.79 2yuwA5 LEU 13 HG 0.05 -0.07 -0.10 -0.04 1.64 1.48 2yuwA5 LEU 13 HD13 0.04 0.02 -0.08 -0.04 0.93 0.86 2yuwA5 LEU 13 HD23 0.03 0.00 0.00 -0.04 0.89 0.89 2yuwA5 LEU 14 H 0.10 0.04 -0.10 -0.55 8.37 7.87 2yuwA5 LEU 14 HA 0.20 0.22 0.70 -0.75 4.35 4.72 2yuwA5 LEU 14 HB2 0.13 0.01 -0.07 -0.04 1.64 1.66 2yuwA5 LEU 14 HB3 0.22 -0.05 0.05 -0.04 1.64 1.83 2yuwA5 LEU 14 HG 0.12 -0.01 -0.09 -0.04 1.64 1.61 2yuwA5 LEU 14 HD13 0.27 -0.02 -0.30 -0.04 0.93 0.84 2yuwA5 LEU 14 HD23 0.25 0.01 -0.06 -0.04 0.89 1.05 2yuwA5 THR 15 H 0.15 0.61 0.36 -0.55 8.28 8.85 2yuwA5 THR 15 HA 0.26 0.10 0.77 -0.75 4.39 4.77 2yuwA5 THR 15 HB 0.08 0.03 -0.08 -0.04 4.32 4.31 2yuwA5 THR 15 HG23 0.07 -0.01 -0.12 -0.04 1.22 1.12 2yuwA5 VAL 16 H -0.01 0.16 0.12 -0.55 8.24 7.97 2yuwA5 VAL 16 HA -0.02 0.08 0.85 -0.75 4.13 4.29 2yuwA5 VAL 16 HB -0.06 0.01 0.12 -0.04 2.12 2.15 2yuwA5 VAL 16 HG13 -0.04 0.03 -0.07 -0.04 0.97 0.85 2yuwA5 VAL 16 HG23 -0.26 -0.00 -0.01 -0.04 0.95 0.64 2yuwA5 ASP 17 H -0.01 0.14 0.19 -0.55 8.40 8.17 2yuwA5 ASP 17 HA -0.01 0.10 0.45 -0.75 4.63 4.42 2yuwA5 ASP 17 HB2 -0.04 0.00 0.07 -0.04 2.71 2.70 2yuwA5 ASP 17 HB3 -0.03 -0.04 0.02 -0.04 2.70 2.60 2yuwA5 SER 18 H -0.01 0.24 0.10 -0.55 8.46 8.24 2yuwA5 SER 18 HA -0.01 0.20 0.56 -0.75 4.49 4.48 2yuwA5 SER 18 HB2 -0.02 0.04 -0.33 -0.04 3.95 3.60 2yuwA5 SER 18 HB3 -0.02 -0.08 -0.10 -0.04 3.93 3.69 2yuwA5 VAL 19 H -0.01 0.30 0.17 -0.55 8.24 8.15 2yuwA5 VAL 19 HA -0.01 -0.08 0.97 -0.75 4.13 4.26 2yuwA5 VAL 19 HB -0.02 0.06 0.11 -0.04 2.12 2.23 2yuwA5 VAL 19 HG13 -0.02 0.10 -0.03 -0.04 0.97 0.98 2yuwA5 VAL 19 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.70 2yuwA5 THR 20 H -0.01 0.58 0.31 -0.55 8.28 8.61 2yuwA5 THR 20 HA -0.01 0.17 0.82 -0.75 4.39 4.62 2yuwA5 THR 20 HB -0.01 -0.34 0.13 -0.04 4.32 4.05 2yuwA5 THR 20 HG23 -0.01 0.03 0.11 -0.04 1.22 1.30 2yuwA5 ASP 21 H -0.01 0.13 0.13 -0.55 8.40 8.10 2yuwA5 ASP 21 HA -0.00 0.29 0.45 -0.75 4.63 4.61 2yuwA5 ASP 21 HB2 -0.00 -0.04 0.13 -0.04 2.71 2.76 2yuwA5 ASP 21 HB3 -0.00 0.06 0.13 -0.04 2.70 2.84 2yuwA5 THR 22 H -0.01 -0.17 -0.18 -0.55 8.28 7.37 2yuwA5 THR 22 HA -0.00 0.39 0.93 -0.75 4.39 4.96 2yuwA5 THR 22 HB -0.00 0.07 0.01 -0.04 4.32 4.35 2yuwA5 THR 22 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 2yuwA5 THR 23 H -0.01 -0.14 -0.03 -0.55 8.28 7.55 2yuwA5 THR 23 HA -0.02 0.30 0.73 -0.75 4.39 4.65 2yuwA5 THR 23 HB -0.02 0.16 0.09 -0.04 4.32 4.51 2yuwA5 THR 23 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.98 2yuwA5 VAL 24 H -0.00 0.33 0.23 -0.55 8.24 8.25 2yuwA5 VAL 24 HA -0.00 0.04 1.03 -0.75 4.13 4.44 2yuwA5 VAL 24 HB -0.00 0.09 -0.02 -0.04 2.12 2.14 2yuwA5 VAL 24 HG13 -0.02 0.07 -0.33 -0.04 0.97 0.65 2yuwA5 VAL 24 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.82 2yuwA5 THR 25 H 0.00 0.59 0.44 -0.55 8.28 8.76 2yuwA5 THR 25 HA 0.05 0.29 1.12 -0.75 4.39 5.09 2yuwA5 THR 25 HB -0.01 -0.17 0.25 -0.04 4.32 4.35 2yuwA5 THR 25 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 2yuwA5 MET 26 H 0.12 0.56 0.32 -0.55 8.47 8.93 2yuwA5 MET 26 HA 0.07 0.10 1.05 -0.75 4.52 4.99 2yuwA5 MET 26 HB2 0.28 -0.03 0.01 -0.04 2.15 2.37 2yuwA5 MET 26 HB3 0.24 0.07 -0.09 -0.04 2.03 2.21 2yuwA5 MET 26 HG2 0.09 -0.06 -0.50 -0.04 2.63 2.12 2yuwA5 MET 26 HG3 0.10 -0.03 -0.17 -0.04 2.56 2.42 2yuwA5 MET 26 HE3 0.01 -0.00 -0.17 -0.04 2.10 1.89 2yuwA5 ARG 27 H 0.05 0.40 0.38 -0.55 8.46 8.73 2yuwA5 ARG 27 HA -0.44 0.28 1.15 -0.75 4.34 4.58 2yuwA5 ARG 27 HB2 -0.23 0.07 0.12 -0.04 1.90 1.82 2yuwA5 ARG 27 HB3 -0.12 -0.15 0.02 -0.04 1.80 1.51 2yuwA5 ARG 27 HG2 -0.04 -0.08 -0.04 -0.04 1.67 1.47 2yuwA5 ARG 27 HG3 0.00 0.22 0.17 -0.04 1.67 2.03 2yuwA5 ARG 27 HD2 -0.00 -0.04 -0.12 -0.04 3.22 3.01 2yuwA5 ARG 27 HD3 -0.03 0.11 -0.64 -0.04 3.22 2.63 2yuwA5 TRP 28 H -0.77 0.47 0.33 -0.55 7.97 7.45 2yuwA5 TRP 28 HA -0.02 0.24 0.82 -0.75 4.62 4.90 2yuwA5 TRP 28 HB2 -0.08 0.01 0.06 -0.04 3.23 3.18 2yuwA5 TRP 28 HB3 -0.06 -0.04 -0.18 -0.04 3.23 2.90 2yuwA5 TRP 28 HD1 -0.28 0.06 -0.41 -0.04 7.22 6.54 2yuwA5 TRP 28 HE1 -1.59 -0.05 -0.16 -0.04 10.20 8.36 2yuwA5 TRP 28 HE3 -0.06 -0.08 -0.43 -0.04 7.59 6.98 2yuwA5 TRP 28 HZ2 -0.21 0.12 -0.04 -0.04 7.44 7.27 2yuwA5 TRP 28 HZ3 0.00 -0.07 -0.21 -0.04 7.13 6.81 2yuwA5 TRP 28 HH2 0.08 -0.06 -0.29 -0.04 7.19 6.88 2yuwA5 ARG 29 H 0.26 0.37 0.20 -0.55 8.46 8.74 2yuwA5 ARG 29 HA 0.05 0.15 0.99 -0.75 4.34 4.78 2yuwA5 ARG 29 HB2 0.09 0.15 0.05 -0.04 1.90 2.15 2yuwA5 ARG 29 HB3 0.07 0.06 0.00 -0.04 1.80 1.90 2yuwA5 ARG 29 HG2 0.02 0.03 -0.23 -0.04 1.67 1.45 2yuwA5 ARG 29 HG3 0.04 -0.05 -0.04 -0.04 1.67 1.58 2yuwA5 ARG 29 HD2 0.01 0.03 0.09 -0.04 3.22 3.31 2yuwA5 ARG 29 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.12 2yuwA5 PRO 30 HA 0.25 0.08 0.38 -0.51 4.44 4.64 2yuwA5 PRO 30 HB2 0.11 0.14 -0.05 -0.04 2.28 2.44 2yuwA5 PRO 30 HB3 0.18 -0.03 0.07 -0.04 2.02 2.19 2yuwA5 PRO 30 HG2 0.07 0.05 -0.02 -0.04 2.03 2.08 2yuwA5 PRO 30 HG3 0.07 -0.00 0.05 -0.04 2.03 2.10 2yuwA5 PRO 30 HD2 0.06 0.08 0.21 -0.04 3.68 3.98 2yuwA5 PRO 30 HD3 0.05 0.13 0.19 -0.04 3.65 3.98 2yuwA5 PRO 31 HA 0.07 0.11 0.37 -0.51 4.44 4.49 2yuwA5 PRO 31 HB2 0.05 -0.03 -0.01 -0.04 2.28 2.25 2yuwA5 PRO 31 HB3 0.06 0.42 0.01 -0.04 2.02 2.47 2yuwA5 PRO 31 HG2 0.04 -0.06 -0.08 -0.04 2.03 1.89 2yuwA5 PRO 31 HG3 0.06 0.04 0.03 -0.04 2.03 2.12 2yuwA5 PRO 31 HD2 0.15 0.03 0.14 -0.04 3.68 3.96 2yuwA5 PRO 31 HD3 0.20 0.16 0.10 -0.04 3.65 4.07 2yuwA5 ASP 32 H 0.06 0.15 0.13 -0.55 8.40 8.20 2yuwA5 ASP 32 HA 0.06 0.06 0.32 -0.75 4.63 4.32 2yuwA5 ASP 32 HB2 0.07 -0.06 0.13 -0.04 2.71 2.81 2yuwA5 ASP 32 HB3 0.06 -0.00 0.01 -0.04 2.70 2.73 2yuwA5 HIS 33 H 0.12 0.08 -0.20 -0.55 8.41 7.86 2yuwA5 HIS 33 HA 0.02 0.21 0.81 -0.75 4.63 4.92 2yuwA5 HIS 33 HB2 0.01 0.04 -0.17 -0.04 3.26 3.11 2yuwA5 HIS 33 HB3 0.01 -0.05 -0.06 -0.04 3.20 3.07 2yuwA5 HIS 33 HD2 0.01 0.04 0.03 -0.04 6.97 7.01 2yuwA5 HIS 33 HE1 0.01 -0.05 -0.11 -0.04 7.75 7.55 2yuwA5 ILE 34 H -0.68 0.19 0.07 -0.55 8.25 7.28 2yuwA5 ILE 34 HA -0.09 0.09 0.78 -0.75 4.18 4.21 2yuwA5 ILE 34 HB -0.23 0.02 0.16 -0.04 1.89 1.80 2yuwA5 ILE 34 HG12 -0.12 0.01 -0.04 -0.04 1.49 1.30 2yuwA5 ILE 34 HG13 -0.07 0.02 0.03 -0.04 1.21 1.15 2yuwA5 ILE 34 HG23 -0.07 0.03 0.01 -0.04 0.93 0.86 2yuwA5 ILE 34 HD13 -0.01 0.03 -0.04 -0.04 0.88 0.81 2yuwA5 GLY 35 H -0.01 0.15 0.11 -0.55 8.43 8.13 2yuwA5 GLY 35 HA2 0.11 0.08 0.24 -0.51 4.01 3.93 2yuwA5 GLY 35 HA3 0.03 0.01 0.07 -0.51 4.01 3.61 2yuwA5 ALA 36 H 0.07 0.14 0.12 -0.55 8.40 8.18 2yuwA5 ALA 36 HA 0.03 0.12 0.33 -0.75 4.34 4.06 2yuwA5 ALA 36 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 2yuwA5 ALA 37 H 0.01 -0.06 -0.45 -0.55 8.40 7.35 2yuwA5 ALA 37 HA -0.01 0.06 0.35 -0.75 4.34 4.00 2yuwA5 ALA 37 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.39 2yuwA5 GLY 38 H -0.02 0.10 -0.31 -0.55 8.43 7.66 2yuwA5 GLY 38 HA2 -0.04 0.01 0.27 -0.51 4.01 3.74 2yuwA5 GLY 38 HA3 -0.03 0.23 0.80 -0.51 4.01 4.50 2yuwA5 LEU 39 H -0.05 0.12 0.12 -0.55 8.37 8.01 2yuwA5 LEU 39 HA -0.07 0.07 0.57 -0.75 4.35 4.17 2yuwA5 LEU 39 HB2 -0.04 -0.01 0.07 -0.04 1.64 1.62 2yuwA5 LEU 39 HB3 -0.05 -0.04 0.16 -0.04 1.64 1.67 2yuwA5 LEU 39 HG -0.23 -0.03 -0.43 -0.04 1.64 0.91 2yuwA5 LEU 39 HD13 -0.14 0.10 -0.04 -0.04 0.93 0.81 2yuwA5 LEU 39 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.84 2yuwA5 ASP 40 H -0.12 0.49 0.30 -0.55 8.40 8.52 2yuwA5 ASP 40 HA -0.11 0.07 0.96 -0.75 4.63 4.81 2yuwA5 ASP 40 HB2 -0.08 0.20 0.14 -0.04 2.71 2.93 2yuwA5 ASP 40 HB3 -0.07 -0.07 -0.01 -0.04 2.70 2.51 2yuwA5 GLY 41 H -0.21 0.12 0.03 -0.55 8.43 7.82 2yuwA5 GLY 41 HA2 -0.46 0.07 0.34 -0.51 4.01 3.44 2yuwA5 GLY 41 HA3 -0.14 -0.10 0.31 -0.51 4.01 3.57 2yuwA5 TYR 42 H 0.05 -0.05 0.40 -0.55 8.29 8.14 2yuwA5 TYR 42 HA -0.11 0.12 0.77 -0.75 4.56 4.59 2yuwA5 TYR 42 HB2 -0.29 -0.07 -0.03 -0.04 3.06 2.63 2yuwA5 TYR 42 HB3 -0.37 0.23 0.26 -0.04 2.98 3.06 2yuwA5 TYR 42 HD2 0.08 0.06 -0.00 -0.04 7.15 7.25 2yuwA5 TYR 42 HE2 0.21 -0.06 -0.16 -0.04 6.85 6.80 2yuwA5 VAL 43 H -0.11 0.44 0.26 -0.55 8.24 8.28 2yuwA5 VAL 43 HA -0.07 0.10 1.00 -0.75 4.13 4.40 2yuwA5 VAL 43 HB -0.12 -0.02 0.03 -0.04 2.12 1.97 2yuwA5 VAL 43 HG13 -0.09 -0.00 -0.21 -0.04 0.97 0.63 2yuwA5 VAL 43 HG23 -0.05 0.03 -0.16 -0.04 0.95 0.72 2yuwA5 LEU 44 H -0.16 0.10 0.18 -0.55 8.37 7.94 2yuwA5 LEU 44 HA -0.25 0.30 1.06 -0.75 4.35 4.71 2yuwA5 LEU 44 HB2 -0.48 0.01 -0.05 -0.04 1.64 1.09 2yuwA5 LEU 44 HB3 -0.50 -0.14 0.08 -0.04 1.64 1.04 2yuwA5 LEU 44 HG -0.12 0.06 -0.07 -0.04 1.64 1.46 2yuwA5 LEU 44 HD13 -0.16 0.01 -0.13 -0.04 0.93 0.61 2yuwA5 LEU 44 HD23 -0.59 -0.01 -0.17 -0.04 0.89 0.08 2yuwA5 GLU 45 H -0.07 0.51 0.29 -0.55 8.60 8.79 2yuwA5 GLU 45 HA 0.16 0.24 0.95 -0.75 4.29 4.88 2yuwA5 GLU 45 HB2 -0.17 0.01 -0.05 -0.04 2.09 1.84 2yuwA5 GLU 45 HB3 0.22 -0.03 -0.20 -0.04 1.99 1.94 2yuwA5 GLU 45 HG2 0.03 0.01 -0.29 -0.04 2.34 2.05 2yuwA5 GLU 45 HG3 -0.05 -0.02 -0.62 -0.04 2.34 1.60 2yuwA5 TYR 46 H 0.23 0.74 0.28 -0.55 8.29 8.99 2yuwA5 TYR 46 HA 0.48 0.42 1.14 -0.75 4.56 5.84 2yuwA5 TYR 46 HB2 0.14 0.02 -0.10 -0.04 3.06 3.08 2yuwA5 TYR 46 HB3 0.15 -0.07 -0.14 -0.04 2.98 2.87 2yuwA5 TYR 46 HD2 0.13 -0.03 -0.22 -0.04 7.15 6.99 2yuwA5 TYR 46 HE2 0.04 0.06 -0.21 -0.04 6.85 6.70 2yuwA5 CYS 47 H -0.31 0.53 0.25 -0.55 8.50 8.43 2yuwA5 CYS 47 HA -0.45 0.10 0.81 -0.75 4.58 4.29 2yuwA5 CYS 47 HB2 -2.38 -0.01 -0.12 -0.04 2.97 0.42 2yuwA5 CYS 47 HB3 -1.51 -0.03 0.10 -0.04 2.97 1.48 2yuwA5 PHE 48 H -0.04 0.21 0.13 -0.55 8.34 8.08 2yuwA5 PHE 48 HA -0.02 0.14 0.72 -0.75 4.62 4.72 2yuwA5 PHE 48 HB2 -0.04 0.08 0.09 -0.04 3.15 3.24 2yuwA5 PHE 48 HB3 -0.05 -0.10 0.06 -0.04 3.06 2.93 2yuwA5 PHE 48 HD2 0.07 -0.04 -0.04 -0.04 7.28 7.23 2yuwA5 PHE 48 HE2 0.02 0.03 -0.02 -0.04 7.38 7.38 2yuwA5 PHE 48 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 2yuwA5 GLU 49 H -0.62 0.34 0.28 -0.55 8.60 8.05 2yuwA5 GLU 49 HA -0.05 0.12 0.37 -0.75 4.29 3.97 2yuwA5 GLU 49 HB2 -0.14 0.01 0.05 -0.04 2.09 1.97 2yuwA5 GLU 49 HB3 -0.25 0.05 0.15 -0.04 1.99 1.90 2yuwA5 GLU 49 HG2 -0.36 -0.04 0.14 -0.04 2.34 2.04 2yuwA5 GLU 49 HG3 -0.88 -0.06 0.25 -0.04 2.34 1.61 2yuwA5 GLY 50 H -0.17 0.01 -0.17 -0.55 8.43 7.55 2yuwA5 GLY 50 HA2 0.04 0.08 0.43 -0.51 4.01 4.05 2yuwA5 GLY 50 HA3 0.20 -0.04 0.27 -0.51 4.01 3.93 2yuwA5 THR 51 H 0.13 0.17 -0.59 -0.55 8.28 7.44 2yuwA5 THR 51 HA 0.03 0.14 0.84 -0.75 4.39 4.65 2yuwA5 THR 51 HB -0.01 -0.18 0.18 -0.04 4.32 4.28 2yuwA5 THR 51 HG23 0.05 -0.00 -0.10 -0.04 1.22 1.12 2yuwA5 GLU 52 H -0.02 -0.06 0.19 -0.55 8.60 8.17 2yuwA5 GLU 52 HA -0.06 0.28 0.91 -0.75 4.29 4.67 2yuwA5 GLU 52 HB2 -0.01 0.04 -0.06 -0.04 2.09 2.02 2yuwA5 GLU 52 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.94 2yuwA5 GLU 52 HG2 -0.00 -0.04 -0.03 -0.04 2.34 2.23 2yuwA5 GLU 52 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.25 2yuwA5 ASP 53 H -0.03 -0.10 0.17 -0.55 8.40 7.90 2yuwA5 ASP 53 HA 0.05 0.15 0.70 -0.75 4.63 4.77 2yuwA5 ASP 53 HB2 0.01 -0.04 0.09 -0.04 2.71 2.72 2yuwA5 ASP 53 HB3 0.06 0.11 0.03 -0.04 2.70 2.86 2yuwA5 TRP 54 H 0.31 0.11 0.10 -0.55 7.97 7.94 2yuwA5 TRP 54 HA -0.05 0.03 0.34 -0.75 4.62 4.19 2yuwA5 TRP 54 HB2 -0.03 -0.02 0.03 -0.04 3.23 3.16 2yuwA5 TRP 54 HB3 -0.05 0.04 -0.22 -0.04 3.23 2.95 2yuwA5 TRP 54 HD1 0.01 -0.02 0.00 -0.04 7.22 7.16 2yuwA5 TRP 54 HE1 0.06 0.02 -0.07 -0.04 10.20 10.17 2yuwA5 TRP 54 HE3 -0.01 -0.07 -0.72 -0.04 7.59 6.75 2yuwA5 TRP 54 HZ2 0.17 0.02 -0.11 -0.04 7.44 7.47 2yuwA5 TRP 54 HZ3 0.08 0.23 -0.05 -0.04 7.13 7.35 2yuwA5 TRP 54 HH2 0.14 -0.01 -0.36 -0.04 7.19 6.92 2yuwA5 ILE 55 H -0.13 0.48 0.13 -0.55 8.25 8.18 2yuwA5 ILE 55 HA -0.08 0.12 0.86 -0.75 4.18 4.34 2yuwA5 ILE 55 HB -1.25 0.11 0.20 -0.04 1.89 0.91 2yuwA5 ILE 55 HG12 -0.22 -0.03 0.04 -0.04 1.49 1.24 2yuwA5 ILE 55 HG13 -0.15 0.02 -0.13 -0.04 1.21 0.92 2yuwA5 ILE 55 HG23 -0.13 -0.03 0.04 -0.04 0.93 0.77 2yuwA5 ILE 55 HD13 -0.24 0.00 0.19 -0.04 0.88 0.79 2yuwA5 VAL 56 H 0.00 0.14 0.19 -0.55 8.24 8.02 2yuwA5 VAL 56 HA 0.07 0.22 0.91 -0.75 4.13 4.57 2yuwA5 VAL 56 HB 0.02 0.00 0.05 -0.04 2.12 2.16 2yuwA5 VAL 56 HG13 0.04 0.01 0.06 -0.04 0.97 1.03 2yuwA5 VAL 56 HG23 0.04 -0.04 -0.02 -0.04 0.95 0.89 2yuwA5 ALA 57 H 0.05 0.34 0.28 -0.55 8.40 8.52 2yuwA5 ALA 57 HA 0.24 0.22 0.88 -0.75 4.34 4.92 2yuwA5 ALA 57 HB3 0.06 -0.02 -0.03 -0.04 1.41 1.38 2yuwA5 ASN 58 H 0.01 0.03 0.19 -0.55 8.53 8.21 2yuwA5 ASN 58 HA 0.23 0.14 0.69 -0.75 4.76 5.07 2yuwA5 ASN 58 HB2 0.14 -0.09 -0.10 -0.04 2.88 2.79 2yuwA5 ASN 58 HB3 0.18 0.02 -0.00 -0.04 2.79 2.94 2yuwA5 ASN 58 HD21 0.05 -0.14 -0.67 -0.04 7.03 6.23 2yuwA5 ASN 58 HD22 -0.00 0.09 -0.03 -0.04 7.74 7.75 2yuwA5 LYS 59 H 0.11 0.10 0.16 -0.55 8.42 8.23 2yuwA5 LYS 59 HA 0.05 0.19 0.57 -0.75 4.32 4.37 2yuwA5 LYS 59 HB2 0.04 0.04 0.08 -0.04 1.87 1.99 2yuwA5 LYS 59 HB3 0.06 0.03 0.11 -0.04 1.79 1.94 2yuwA5 LYS 59 HG2 0.05 0.06 -0.19 -0.04 1.46 1.33 2yuwA5 LYS 59 HG3 0.04 0.02 -0.00 -0.04 1.46 1.48 2yuwA5 LYS 59 HD2 0.07 0.06 0.11 -0.04 1.69 1.89 2yuwA5 LYS 59 HD3 0.09 -0.18 0.19 -0.04 1.68 1.74 2yuwA5 LYS 59 HE2 0.04 0.03 0.04 -0.04 2.99 3.06 2yuwA5 LYS 59 HE3 0.05 0.02 0.07 -0.04 2.99 3.10 2yuwA5 ASP 60 H 0.07 -0.07 -0.02 -0.55 8.40 7.83 2yuwA5 ASP 60 HA 0.02 0.26 0.85 -0.75 4.63 5.01 2yuwA5 ASP 60 HB2 0.03 -0.02 -0.09 -0.04 2.71 2.59 2yuwA5 ASP 60 HB3 0.04 -0.09 0.16 -0.04 2.70 2.76 2yuwA5 LEU 61 H 0.06 0.16 0.22 -0.55 8.37 8.27 2yuwA5 LEU 61 HA 0.05 0.31 0.69 -0.75 4.35 4.64 2yuwA5 LEU 61 HB2 0.02 -0.07 -0.12 -0.04 1.64 1.43 2yuwA5 LEU 61 HB3 0.02 -0.08 0.01 -0.04 1.64 1.55 2yuwA5 LEU 61 HG -0.00 0.12 -0.40 -0.04 1.64 1.32 2yuwA5 LEU 61 HD13 -0.04 0.02 -0.21 -0.04 0.93 0.67 2yuwA5 LEU 61 HD23 -0.03 0.04 0.03 -0.04 0.89 0.89 2yuwA5 ILE 62 H 0.15 0.40 0.34 -0.55 8.25 8.59 2yuwA5 ILE 62 HA 0.25 0.13 1.00 -0.75 4.18 4.81 2yuwA5 ILE 62 HB 0.49 0.01 0.18 -0.04 1.89 2.53 2yuwA5 ILE 62 HG12 0.59 0.02 -0.01 -0.04 1.49 2.04 2yuwA5 ILE 62 HG13 0.21 -0.10 -0.16 -0.04 1.21 1.12 2yuwA5 ILE 62 HG23 0.58 0.03 0.03 -0.04 0.93 1.52 2yuwA5 ILE 62 HD13 -0.05 -0.02 -0.12 -0.04 0.88 0.64 2yuwA5 ASP 63 H 0.17 0.22 0.13 -0.55 8.40 8.37 2yuwA5 ASP 63 HA 0.16 0.14 0.66 -0.75 4.63 4.83 2yuwA5 ASP 63 HB2 0.08 -0.00 0.09 -0.04 2.71 2.83 2yuwA5 ASP 63 HB3 0.08 0.01 0.18 -0.04 2.70 2.93 2yuwA5 LYS 64 H 0.37 0.29 -0.73 -0.55 8.42 7.80 2yuwA5 LYS 64 HA 0.10 0.10 0.64 -0.75 4.32 4.41 2yuwA5 LYS 64 HB2 -0.03 -0.12 0.02 -0.04 1.87 1.71 2yuwA5 LYS 64 HB3 0.04 0.10 0.02 -0.04 1.79 1.91 2yuwA5 LYS 64 HG2 0.16 -0.24 -0.23 -0.04 1.46 1.10 2yuwA5 LYS 64 HG3 0.17 0.34 0.07 -0.04 1.46 2.00 2yuwA5 LYS 64 HD2 0.02 0.02 -0.07 -0.04 1.69 1.62 2yuwA5 LYS 64 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.61 2yuwA5 LYS 64 HE2 -0.08 -0.04 -0.08 -0.04 2.99 2.75 2yuwA5 LYS 64 HE3 -0.02 0.24 -0.21 -0.04 2.99 2.96 2yuwA5 THR 65 H -0.09 0.17 0.12 -0.55 8.28 7.93 2yuwA5 THR 65 HA -0.72 0.11 0.36 -0.75 4.39 3.39 2yuwA5 THR 65 HB -0.64 0.15 0.18 -0.04 4.32 3.97 2yuwA5 THR 65 HG23 -0.07 -0.00 0.00 -0.04 1.22 1.11 2yuwA5 LYS 66 H -0.34 -0.09 -0.73 -0.55 8.42 6.72 2yuwA5 LYS 66 HA -0.73 0.33 1.03 -0.75 4.32 4.20 2yuwA5 LYS 66 HB2 -0.20 -0.07 -0.03 -0.04 1.87 1.54 2yuwA5 LYS 66 HB3 -0.16 -0.02 0.01 -0.04 1.79 1.58 2yuwA5 LYS 66 HG2 -0.37 0.04 -0.27 -0.04 1.46 0.82 2yuwA5 LYS 66 HG3 -0.18 -0.02 -0.07 -0.04 1.46 1.15 2yuwA5 LYS 66 HD2 -0.20 0.10 -0.05 -0.04 1.69 1.49 2yuwA5 LYS 66 HD3 -0.18 0.00 -0.04 -0.04 1.68 1.43 2yuwA5 LYS 66 HE2 -0.10 -0.01 -0.06 -0.04 2.99 2.78 2yuwA5 LYS 66 HE3 -0.08 -0.05 -0.07 -0.04 2.99 2.74 2yuwA5 PHE 67 H -0.01 0.29 0.26 -0.55 8.34 8.32 2yuwA5 PHE 67 HA 0.04 0.05 0.49 -0.75 4.62 4.45 2yuwA5 PHE 67 HB2 0.41 0.18 -0.26 -0.04 3.15 3.44 2yuwA5 PHE 67 HB3 0.31 -0.00 -0.09 -0.04 3.06 3.24 2yuwA5 PHE 67 HD2 0.15 0.02 -0.20 -0.04 7.28 7.21 2yuwA5 PHE 67 HE2 0.07 -0.03 -0.19 -0.04 7.38 7.18 2yuwA5 PHE 67 HZ 0.07 0.09 -0.22 -0.04 7.32 7.22 2yuwA5 THR 68 H -0.92 0.23 0.13 -0.55 8.28 7.16 2yuwA5 THR 68 HA 0.10 0.40 0.97 -0.75 4.39 5.10 2yuwA5 THR 68 HB -0.16 -0.02 -0.00 -0.04 4.32 4.09 2yuwA5 THR 68 HG23 -0.03 0.00 -0.17 -0.04 1.22 0.98 2yuwA5 ILE 69 H 0.10 0.43 0.26 -0.55 8.25 8.49 2yuwA5 ILE 69 HA 0.16 0.15 0.75 -0.75 4.18 4.49 2yuwA5 ILE 69 HB -0.06 -0.08 0.02 -0.04 1.89 1.73 2yuwA5 ILE 69 HG12 0.10 0.02 -0.12 -0.04 1.49 1.45 2yuwA5 ILE 69 HG13 0.24 -0.05 -0.10 -0.04 1.21 1.26 2yuwA5 ILE 69 HG23 -0.24 0.01 -0.12 -0.04 0.93 0.54 2yuwA5 ILE 69 HD13 -0.13 0.01 -0.15 -0.04 0.88 0.57 2yuwA5 THR 70 H 0.02 0.23 0.18 -0.55 8.28 8.16 2yuwA5 THR 70 HA -0.02 0.18 0.98 -0.75 4.39 4.78 2yuwA5 THR 70 HB -0.01 -0.01 0.02 -0.04 4.32 4.28 2yuwA5 THR 70 HG23 -0.04 0.03 -0.19 -0.04 1.22 0.98 2yuwA5 GLY 71 H -0.01 0.26 0.20 -0.55 8.43 8.33 2yuwA5 GLY 71 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.82 2yuwA5 GLY 71 HA3 -0.01 0.15 0.77 -0.51 4.01 4.41 2yuwA5 LEU 72 H -0.01 0.25 0.14 -0.55 8.37 8.20 2yuwA5 LEU 72 HA 0.02 0.21 0.83 -0.75 4.35 4.65 2yuwA5 LEU 72 HB2 -0.00 -0.03 -0.26 -0.04 1.64 1.30 2yuwA5 LEU 72 HB3 0.05 0.10 -0.21 -0.04 1.64 1.54 2yuwA5 LEU 72 HG -0.08 -0.03 -0.62 -0.04 1.64 0.86 2yuwA5 LEU 72 HD13 -0.09 -0.03 -0.25 -0.04 0.93 0.53 2yuwA5 LEU 72 HD23 0.03 0.04 -0.08 -0.04 0.89 0.84 2yuwA5 PRO 73 HA 0.04 0.01 0.46 -0.51 4.44 4.44 2yuwA5 PRO 73 HB2 0.10 0.15 -0.05 -0.04 2.28 2.43 2yuwA5 PRO 73 HB3 0.08 -0.01 0.08 -0.04 2.02 2.13 2yuwA5 PRO 73 HG2 0.32 -0.00 0.02 -0.04 2.03 2.32 2yuwA5 PRO 73 HG3 0.32 0.02 0.04 -0.04 2.03 2.37 2yuwA5 PRO 73 HD2 0.21 0.08 0.16 -0.04 3.68 4.08 2yuwA5 PRO 73 HD3 0.03 0.16 0.10 -0.04 3.65 3.90 2yuwA5 THR 74 H 0.03 0.03 0.21 -0.55 8.28 7.99 2yuwA5 THR 74 HA 0.01 0.26 0.61 -0.75 4.39 4.51 2yuwA5 THR 74 HB 0.01 -0.04 0.10 -0.04 4.32 4.34 2yuwA5 THR 74 HG23 -0.00 -0.01 0.14 -0.04 1.22 1.31 2yuwA5 ASP 75 H -0.00 0.32 0.21 -0.55 8.40 8.38 2yuwA5 ASP 75 HA -0.02 0.01 0.27 -0.75 4.63 4.13 2yuwA5 ASP 75 HB2 -0.01 -0.07 -0.13 -0.04 2.71 2.46 2yuwA5 ASP 75 HB3 -0.01 0.15 0.12 -0.04 2.70 2.93 2yuwA5 ALA 76 H -0.02 0.17 -0.17 -0.55 8.40 7.84 2yuwA5 ALA 76 HA -0.09 0.16 0.89 -0.75 4.34 4.54 2yuwA5 ALA 76 HB3 -0.00 0.04 -0.09 -0.04 1.41 1.32 2yuwA5 LYS 77 H -0.24 0.15 0.15 -0.55 8.42 7.92 2yuwA5 LYS 77 HA -0.18 0.25 0.92 -0.75 4.32 4.55 2yuwA5 LYS 77 HB2 -0.24 -0.04 0.10 -0.04 1.87 1.66 2yuwA5 LYS 77 HB3 -0.31 0.04 -0.05 -0.04 1.79 1.42 2yuwA5 LYS 77 HG2 -0.12 0.05 -0.23 -0.04 1.46 1.11 2yuwA5 LYS 77 HG3 -0.12 0.00 -0.14 -0.04 1.46 1.17 2yuwA5 LYS 77 HD2 -0.10 -0.01 -0.05 -0.04 1.69 1.49 2yuwA5 LYS 77 HD3 -0.15 0.01 -0.08 -0.04 1.68 1.42 2yuwA5 LYS 77 HE2 -0.07 0.03 -0.12 -0.04 2.99 2.80 2yuwA5 LYS 77 HE3 -0.06 -0.01 -0.11 -0.04 2.99 2.77 2yuwA5 ILE 78 H -0.25 0.45 0.23 -0.55 8.25 8.13 2yuwA5 ILE 78 HA -0.31 0.20 0.82 -0.75 4.18 4.13 2yuwA5 ILE 78 HB 0.16 0.03 -0.10 -0.04 1.89 1.94 2yuwA5 ILE 78 HG12 -0.02 0.06 -0.09 -0.04 1.49 1.39 2yuwA5 ILE 78 HG13 -0.01 -0.05 -0.22 -0.04 1.21 0.89 2yuwA5 ILE 78 HG23 0.07 0.01 -0.27 -0.04 0.93 0.69 2yuwA5 ILE 78 HD13 0.07 -0.01 -0.21 -0.04 0.88 0.68 2yuwA5 PHE 79 H -0.03 0.58 0.26 -0.55 8.34 8.61 2yuwA5 PHE 79 HA 0.10 0.10 0.93 -0.75 4.62 5.00 2yuwA5 PHE 79 HB2 -0.44 -0.08 0.15 -0.04 3.15 2.73 2yuwA5 PHE 79 HB3 0.30 0.09 0.00 -0.04 3.06 3.41 2yuwA5 PHE 79 HD2 -0.08 0.07 -0.06 -0.04 7.28 7.17 2yuwA5 PHE 79 HE2 -0.04 0.04 -0.09 -0.04 7.38 7.24 2yuwA5 PHE 79 HZ -0.03 -0.00 -0.07 -0.04 7.32 7.18 2yuwA5 VAL 80 H 0.31 0.17 0.21 -0.55 8.24 8.37 2yuwA5 VAL 80 HA 0.36 0.21 0.95 -0.75 4.13 4.90 2yuwA5 VAL 80 HB 0.11 -0.01 0.07 -0.04 2.12 2.24 2yuwA5 VAL 80 HG13 0.08 0.00 -0.17 -0.04 0.97 0.84 2yuwA5 VAL 80 HG23 0.09 0.01 -0.16 -0.04 0.95 0.84 2yuwA5 ARG 81 H 0.10 0.29 0.23 -0.55 8.46 8.54 2yuwA5 ARG 81 HA -0.16 0.36 0.70 -0.75 4.34 4.50 2yuwA5 ARG 81 HB2 -0.84 0.01 -0.19 -0.04 1.90 0.84 2yuwA5 ARG 81 HB3 -0.54 -0.02 -0.42 -0.04 1.80 0.77 2yuwA5 ARG 81 HG2 -0.66 0.15 0.05 -0.04 1.67 1.17 2yuwA5 ARG 81 HG3 -0.61 -0.04 -0.34 -0.04 1.67 0.64 2yuwA5 ARG 81 HD2 -1.28 0.02 -0.17 -0.04 3.22 1.75 2yuwA5 ARG 81 HD3 -2.96 -0.01 -0.17 -0.04 3.22 0.03 2yuwA5 VAL 82 H -0.23 0.32 0.28 -0.55 8.24 8.07 2yuwA5 VAL 82 HA -0.34 0.31 1.14 -0.75 4.13 4.48 2yuwA5 VAL 82 HB -0.68 0.08 0.00 -0.04 2.12 1.48 2yuwA5 VAL 82 HG13 -0.58 -0.00 -0.13 -0.04 0.97 0.22 2yuwA5 VAL 82 HG23 -0.19 -0.01 0.00 -0.04 0.95 0.71 2yuwA5 LYS 83 H -0.29 0.39 0.34 -0.55 8.42 8.31 2yuwA5 LYS 83 HA -0.16 0.26 0.87 -0.75 4.32 4.53 2yuwA5 LYS 83 HB2 -0.13 0.26 0.05 -0.04 1.87 2.01 2yuwA5 LYS 83 HB3 -0.20 -0.07 -0.22 -0.04 1.79 1.26 2yuwA5 LYS 83 HG2 -0.20 0.00 -0.02 -0.04 1.46 1.20 2yuwA5 LYS 83 HG3 -0.13 -0.09 -0.24 -0.04 1.46 0.96 2yuwA5 LYS 83 HD2 -0.11 -0.05 -0.12 -0.04 1.69 1.36 2yuwA5 LYS 83 HD3 -0.12 0.20 -0.07 -0.04 1.68 1.65 2yuwA5 LYS 83 HE2 -0.22 -0.04 -0.14 -0.04 2.99 2.56 2yuwA5 LYS 83 HE3 -0.15 -0.03 -0.11 -0.04 2.99 2.67 2yuwA5 ALA 84 H -0.08 0.25 0.17 -0.55 8.40 8.19 2yuwA5 ALA 84 HA -0.02 0.20 1.07 -0.75 4.34 4.84 2yuwA5 ALA 84 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 2yuwA5 VAL 85 H -0.10 0.35 0.17 -0.55 8.24 8.11 2yuwA5 VAL 85 HA -0.06 0.22 1.14 -0.75 4.13 4.68 2yuwA5 VAL 85 HB -0.08 0.08 0.08 -0.04 2.12 2.16 2yuwA5 VAL 85 HG13 -0.05 0.03 -0.09 -0.04 0.97 0.82 2yuwA5 VAL 85 HG23 -0.06 -0.02 -0.15 -0.04 0.95 0.67 2yuwA5 ASN 86 H -0.04 0.71 0.32 -0.55 8.53 8.97 2yuwA5 ASN 86 HA -0.05 0.15 0.77 -0.75 4.76 4.87 2yuwA5 ASN 86 HB2 -0.03 -0.04 0.11 -0.04 2.88 2.88 2yuwA5 ASN 86 HB3 -0.05 -0.05 0.01 -0.04 2.79 2.66 2yuwA5 ASN 86 HD21 -0.02 0.79 0.09 -0.04 7.03 7.85 2yuwA5 ASN 86 HD22 -0.02 -0.33 -0.11 -0.04 7.74 7.25 2yuwA5 ALA 87 H -0.03 0.34 0.07 -0.55 8.40 8.23 2yuwA5 ALA 87 HA -0.02 0.08 0.32 -0.75 4.34 3.97 2yuwA5 ALA 87 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2yuwA5 ALA 88 H -0.02 -0.00 -0.21 -0.55 8.40 7.62 2yuwA5 ALA 88 HA -0.01 0.02 0.28 -0.75 4.34 3.87 2yuwA5 ALA 88 HB3 -0.01 -0.01 -0.26 -0.04 1.41 1.10 2yuwA5 GLY 89 H -0.02 0.08 -0.36 -0.55 8.43 7.58 2yuwA5 GLY 89 HA2 -0.02 0.12 0.28 -0.51 4.01 3.88 2yuwA5 GLY 89 HA3 -0.02 -0.03 0.50 -0.51 4.01 3.95 2yuwA5 ALA 90 H -0.03 0.19 0.16 -0.55 8.40 8.18 2yuwA5 ALA 90 HA -0.04 0.25 1.06 -0.75 4.34 4.84 2yuwA5 ALA 90 HB3 -0.05 -0.00 -0.04 -0.04 1.41 1.28 2yuwA5 SER 91 H -0.05 0.56 0.30 -0.55 8.46 8.71 2yuwA5 SER 91 HA -0.03 0.13 0.83 -0.75 4.49 4.67 2yuwA5 SER 91 HB2 -0.03 0.08 -0.01 -0.04 3.95 3.95 2yuwA5 SER 91 HB3 -0.04 -0.13 0.10 -0.04 3.93 3.81 2yuwA5 GLU 92 H -0.03 0.10 0.15 -0.55 8.60 8.28 2yuwA5 GLU 92 HA -0.05 0.05 0.38 -0.75 4.29 3.92 2yuwA5 GLU 92 HB2 0.02 0.04 0.10 -0.04 2.09 2.20 2yuwA5 GLU 92 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.06 2yuwA5 GLU 92 HG2 -0.01 -0.08 0.07 -0.04 2.34 2.29 2yuwA5 GLU 92 HG3 0.00 0.11 -0.30 -0.04 2.34 2.11 2yuwA5 PRO 93 HA -0.24 0.15 0.27 -0.51 4.44 4.10 2yuwA5 PRO 93 HB2 -0.77 0.01 -0.22 -0.04 2.28 1.26 2yuwA5 PRO 93 HB3 -0.43 0.01 -0.12 -0.04 2.02 1.43 2yuwA5 PRO 93 HG2 -0.20 0.02 0.00 -0.04 2.03 1.80 2yuwA5 PRO 93 HG3 -0.36 0.02 -0.02 -0.04 2.03 1.63 2yuwA5 PRO 93 HD2 -0.02 0.06 0.19 -0.04 3.68 3.87 2yuwA5 PRO 93 HD3 -0.14 0.15 0.14 -0.04 3.65 3.76 2yuwA5 LYS 94 H -0.24 0.60 0.31 -0.55 8.42 8.54 2yuwA5 LYS 94 HA -0.00 0.12 0.77 -0.75 4.32 4.45 2yuwA5 LYS 94 HB2 -0.04 0.16 0.11 -0.04 1.87 2.06 2yuwA5 LYS 94 HB3 -0.09 -0.08 0.26 -0.04 1.79 1.84 2yuwA5 LYS 94 HG2 0.04 -0.10 -0.08 -0.04 1.46 1.28 2yuwA5 LYS 94 HG3 0.06 -0.02 -0.46 -0.04 1.46 0.99 2yuwA5 LYS 94 HD2 0.04 -0.00 -0.09 -0.04 1.69 1.60 2yuwA5 LYS 94 HD3 0.04 0.04 0.04 -0.04 1.68 1.76 2yuwA5 LYS 94 HE2 0.02 0.28 0.07 -0.04 2.99 3.32 2yuwA5 LYS 94 HE3 0.03 -0.22 0.04 -0.04 2.99 2.80 2yuwA5 TYR 95 H 0.25 0.21 0.16 -0.55 8.29 8.37 2yuwA5 TYR 95 HA 0.11 0.15 0.80 -0.75 4.56 4.86 2yuwA5 TYR 95 HB2 0.03 -0.03 0.16 -0.04 3.06 3.18 2yuwA5 TYR 95 HB3 0.11 0.09 0.03 -0.04 2.98 3.16 2yuwA5 TYR 95 HD2 0.08 0.03 0.01 -0.04 7.15 7.22 2yuwA5 TYR 95 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 2yuwA5 TYR 96 H 0.31 0.25 0.21 -0.55 8.29 8.51 2yuwA5 TYR 96 HA 0.10 0.04 0.40 -0.75 4.56 4.34 2yuwA5 TYR 96 HB2 0.11 0.01 0.08 -0.04 3.06 3.22 2yuwA5 TYR 96 HB3 0.14 0.07 -0.04 -0.04 2.98 3.12 2yuwA5 TYR 96 HD2 0.08 0.14 -0.03 -0.04 7.15 7.29 2yuwA5 TYR 96 HE2 0.05 0.11 0.12 -0.04 6.85 7.10 2yuwA5 SER 97 H -0.91 0.06 0.14 -0.55 8.46 7.21 2yuwA5 SER 97 HA -0.01 0.10 0.44 -0.75 4.49 4.27 2yuwA5 SER 97 HB2 -0.03 0.02 0.06 -0.04 3.95 3.96 2yuwA5 SER 97 HB3 -0.23 0.01 0.16 -0.04 3.93 3.83 2yuwA5 GLN 98 H 0.33 0.03 0.08 -0.55 8.47 8.36 2yuwA5 GLN 98 HA 0.17 0.23 0.84 -0.75 4.36 4.85 2yuwA5 GLN 98 HB2 0.18 -0.09 0.08 -0.04 2.15 2.28 2yuwA5 GLN 98 HB3 0.10 0.13 0.03 -0.04 2.02 2.24 2yuwA5 GLN 98 HG2 0.08 0.05 0.03 -0.04 2.40 2.52 2yuwA5 GLN 98 HG3 0.09 -0.06 -0.11 -0.04 2.39 2.26 2yuwA5 GLN 98 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.94 2yuwA5 GLN 98 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 2yuwA5 PRO 99 HA 0.02 0.04 0.47 -0.51 4.44 4.45 2yuwA5 PRO 99 HB2 -0.27 0.02 -0.09 -0.04 2.28 1.89 2yuwA5 PRO 99 HB3 -0.44 0.02 -0.00 -0.04 2.02 1.56 2yuwA5 PRO 99 HG2 -0.05 0.00 0.02 -0.04 2.03 1.96 2yuwA5 PRO 99 HG3 -0.05 0.04 0.02 -0.04 2.03 2.00 2yuwA5 PRO 99 HD2 0.07 0.05 0.20 -0.04 3.68 3.96 2yuwA5 PRO 99 HD3 0.15 0.19 0.17 -0.04 3.65 4.12 2yuwA5 ILE 100 H -0.08 0.28 0.28 -0.55 8.25 8.18 2yuwA5 ILE 100 HA -0.07 0.11 0.68 -0.75 4.18 4.15 2yuwA5 ILE 100 HB -0.05 -0.01 0.08 -0.04 1.89 1.87 2yuwA5 ILE 100 HG12 -0.14 -0.01 -0.04 -0.04 1.49 1.25 2yuwA5 ILE 100 HG13 -0.20 0.07 -0.07 -0.04 1.21 0.97 2yuwA5 ILE 100 HG23 -0.05 -0.00 -0.18 -0.04 0.93 0.66 2yuwA5 ILE 100 HD13 -0.07 0.03 0.06 -0.04 0.88 0.86 2yuwA5 LEU 101 H -0.05 0.18 0.13 -0.55 8.37 8.09 2yuwA5 LEU 101 HA -0.07 0.27 0.86 -0.75 4.35 4.65 2yuwA5 LEU 101 HB2 -0.05 0.03 -0.01 -0.04 1.64 1.57 2yuwA5 LEU 101 HB3 -0.03 -0.02 0.12 -0.04 1.64 1.67 2yuwA5 LEU 101 HG -0.03 -0.03 -0.12 -0.04 1.64 1.42 2yuwA5 LEU 101 HD13 -0.03 0.01 -0.33 -0.04 0.93 0.53 2yuwA5 LEU 101 HD23 -0.06 -0.00 -0.24 -0.04 0.89 0.55 2yuwA5 VAL 102 H -0.04 0.43 0.13 -0.55 8.24 8.21 2yuwA5 VAL 102 HA -0.02 0.03 0.30 -0.75 4.13 3.69 2yuwA5 VAL 102 HB 0.00 -0.05 -0.04 -0.04 2.12 1.99 2yuwA5 VAL 102 HG13 0.01 -0.01 0.16 -0.04 0.97 1.09 2yuwA5 VAL 102 HG23 0.00 0.00 -0.29 -0.04 0.95 0.63 2yuwA5 LYS 103 H -0.02 0.45 0.40 -0.55 8.42 8.70 2yuwA5 LYS 103 HA -0.01 -0.01 0.71 -0.75 4.32 4.26 2yuwA5 LYS 103 HB2 -0.02 -0.07 -0.32 -0.04 1.87 1.42 2yuwA5 LYS 103 HB3 -0.01 0.06 -0.06 -0.04 1.79 1.74 2yuwA5 LYS 103 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 2yuwA5 LYS 103 HG3 -0.01 -0.06 0.12 -0.04 1.46 1.47 2yuwA5 LYS 103 HD2 -0.01 -0.02 0.16 -0.04 1.69 1.78 2yuwA5 LYS 103 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 2yuwA5 LYS 103 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.96 2yuwA5 LYS 103 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 2yuwA5 GLU 104 H -0.01 0.05 0.09 -0.55 8.60 8.18 2yuwA5 GLU 104 HA -0.01 0.31 0.69 -0.75 4.29 4.53 2yuwA5 GLU 104 HB2 -0.01 -0.17 0.14 -0.04 2.09 2.01 2yuwA5 GLU 104 HB3 -0.01 0.02 0.11 -0.04 1.99 2.08 2yuwA5 GLU 104 HG2 -0.01 0.03 -0.09 -0.04 2.34 2.22 2yuwA5 GLU 104 HG3 -0.01 0.02 0.10 -0.04 2.34 2.41 2yuwA5 SER 105 H -0.01 0.16 0.13 -0.55 8.46 8.20 2yuwA5 SER 105 HA -0.01 -0.03 0.50 -0.75 4.49 4.20 2yuwA5 SER 105 HB2 -0.01 0.18 -0.19 -0.04 3.95 3.89 2yuwA5 SER 105 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 2yuwA5 GLY 106 H -0.00 0.07 0.14 -0.55 8.43 8.09 2yuwA5 GLY 106 HA2 -0.01 0.11 0.67 -0.51 4.01 4.28 2yuwA5 GLY 106 HA3 -0.01 0.00 0.38 -0.51 4.01 3.88 2yuwA5 PRO 107 HA -0.00 0.10 0.43 -0.51 4.44 4.46 2yuwA5 PRO 107 HB2 -0.00 0.04 0.02 -0.04 2.28 2.30 2yuwA5 PRO 107 HB3 -0.00 0.06 0.14 -0.04 2.02 2.17 2yuwA5 PRO 107 HG2 -0.00 0.01 -0.01 -0.04 2.03 1.98 2yuwA5 PRO 107 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 2yuwA5 PRO 107 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 2yuwA5 PRO 107 HD3 -0.01 0.16 0.23 -0.04 3.65 3.99 2yuwA5 SER 108 H -0.00 0.17 0.17 -0.55 8.46 8.25 2yuwA5 SER 108 HA -0.00 0.20 0.93 -0.75 4.49 4.86 2yuwA5 SER 108 HB2 0.00 0.09 -0.04 -0.04 3.95 3.96 2yuwA5 SER 108 HB3 0.00 -0.02 0.09 -0.04 3.93 3.97 2yuwA5 SER 109 H -0.00 0.22 0.05 -0.55 8.46 8.19 2yuwA5 SER 109 HA -0.00 0.15 0.87 -0.75 4.49 4.75 2yuwA5 SER 109 HB2 -0.00 0.01 0.18 -0.04 3.95 4.10 2yuwA5 SER 109 HB3 -0.00 0.03 0.07 -0.04 3.93 3.98 2yuwA5 GLY 110 H 0.00 0.23 -0.06 -0.55 8.43 8.06 2yuwA5 GLY 110 HA2 0.00 0.19 0.50 -0.51 4.01 4.19 2yuwA5 GLY 110 HA3 0.00 0.06 0.09 -0.51 4.01 3.65