============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 13 0.840 13.191 1.425 -3.828 -99.200 -91.000 PHE 33 1.000 -3.619 0.210 1.974 -99.200 -91.000 PHE 41 1.000 4.743 -2.425 4.934 -99.200 -91.000 TRP 55 1.040 17.836 -0.875 -8.951 -99.200 -91.000 TRP6 55 1.020 15.675 -1.454 -8.241 -99.200 -91.000 TYR 70 0.840 17.344 11.585 -10.245 -99.200 -91.000 PHE 77 1.000 10.109 1.441 -7.565 -99.200 -91.000 TYR 82 0.840 6.476 3.718 -10.546 -99.200 -91.000 TYR 86 0.840 -0.801 10.734 -1.497 -99.200 -91.000 PHE 89 1.000 -1.696 3.943 -0.359 -99.200 -91.000 PHE 90 1.000 -6.930 9.553 -2.091 -99.200 -91.000 TYR 99 0.840 -5.686 -6.103 -0.884 -99.200 -91.000 PHE 101 1.000 -0.511 1.330 -7.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wryA11 GLY 1 HA2 0.00 -0.05 0.20 -0.51 4.01 3.65 1wryA11 GLY 1 HA3 0.00 -0.04 0.20 -0.51 4.01 3.65 1wryA11 SER 2 H -0.00 0.06 0.12 -0.55 8.46 8.08 1wryA11 SER 2 HA 0.00 0.19 0.78 -0.75 4.49 4.70 1wryA11 SER 2 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.91 1wryA11 SER 2 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.96 1wryA11 SER 3 H -0.00 0.30 0.22 -0.55 8.46 8.44 1wryA11 SER 3 HA -0.00 0.02 0.44 -0.75 4.49 4.19 1wryA11 SER 3 HB2 0.00 0.00 0.08 -0.04 3.95 3.99 1wryA11 SER 3 HB3 0.00 0.16 -0.06 -0.04 3.93 4.00 1wryA11 GLY 4 H -0.00 0.09 0.08 -0.55 8.43 8.05 1wryA11 GLY 4 HA2 -0.00 0.24 0.88 -0.51 4.01 4.61 1wryA11 GLY 4 HA3 -0.01 -0.01 0.36 -0.51 4.01 3.85 1wryA11 SER 5 H -0.01 0.31 0.19 -0.55 8.46 8.41 1wryA11 SER 5 HA 0.00 0.07 0.45 -0.75 4.49 4.26 1wryA11 SER 5 HB2 0.00 0.18 -0.24 -0.04 3.95 3.86 1wryA11 SER 5 HB3 0.00 0.01 -0.13 -0.04 3.93 3.77 1wryA11 SER 6 H 0.00 0.23 0.07 -0.55 8.46 8.21 1wryA11 SER 6 HA -0.00 0.18 0.82 -0.75 4.49 4.74 1wryA11 SER 6 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.99 1wryA11 SER 6 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97 1wryA11 GLY 7 H 0.01 0.32 0.06 -0.55 8.43 8.27 1wryA11 GLY 7 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 1wryA11 GLY 7 HA3 0.01 0.01 0.52 -0.51 4.01 4.04 1wryA11 MET 8 H 0.02 0.08 0.08 -0.55 8.47 8.10 1wryA11 MET 8 HA 0.04 -0.03 0.37 -0.75 4.52 4.14 1wryA11 MET 8 HB2 0.03 0.12 -0.10 -0.04 2.15 2.17 1wryA11 MET 8 HB3 0.04 0.11 0.02 -0.04 2.03 2.15 1wryA11 MET 8 HG2 0.03 0.01 -0.00 -0.04 2.63 2.63 1wryA11 MET 8 HG3 0.02 -0.16 -0.09 -0.04 2.56 2.30 1wryA11 MET 8 HE3 0.01 -0.06 -0.20 -0.04 2.10 1.82 1wryA11 VAL 9 H 0.04 0.01 0.08 -0.55 8.24 7.82 1wryA11 VAL 9 HA 0.05 0.30 0.63 -0.75 4.13 4.36 1wryA11 VAL 9 HB 0.03 -0.08 0.13 -0.04 2.12 2.16 1wryA11 VAL 9 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.73 1wryA11 VAL 9 HG23 0.01 0.02 -0.06 -0.04 0.95 0.87 1wryA11 ILE 10 H 0.10 0.51 0.31 -0.55 8.25 8.63 1wryA11 ILE 10 HA 0.10 0.17 0.95 -0.75 4.18 4.65 1wryA11 ILE 10 HB 0.17 0.02 0.09 -0.04 1.89 2.14 1wryA11 ILE 10 HG12 0.09 0.16 -0.14 -0.04 1.49 1.55 1wryA11 ILE 10 HG13 0.09 -0.07 -0.07 -0.04 1.21 1.12 1wryA11 ILE 10 HG23 0.12 -0.04 -0.14 -0.04 0.93 0.82 1wryA11 ILE 10 HD13 0.00 0.04 -0.07 -0.04 0.88 0.81 1wryA11 ARG 11 H 0.17 0.72 0.39 -0.55 8.46 9.19 1wryA11 ARG 11 HA 0.13 0.03 1.00 -0.75 4.34 4.74 1wryA11 ARG 11 HB2 0.23 0.10 0.03 -0.04 1.90 2.22 1wryA11 ARG 11 HB3 0.13 -0.02 -0.14 -0.04 1.80 1.74 1wryA11 ARG 11 HG2 -0.00 -0.06 -0.09 -0.04 1.67 1.47 1wryA11 ARG 11 HG3 0.06 -0.07 -0.24 -0.04 1.67 1.37 1wryA11 ARG 11 HD2 0.10 0.29 0.02 -0.04 3.22 3.60 1wryA11 ARG 11 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.07 1wryA11 VAL 12 H 0.14 0.62 0.35 -0.55 8.24 8.80 1wryA11 VAL 12 HA 0.30 0.32 1.20 -0.75 4.13 5.19 1wryA11 VAL 12 HB 0.12 -0.00 0.17 -0.04 2.12 2.36 1wryA11 VAL 12 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.81 1wryA11 VAL 12 HG23 0.06 0.01 -0.22 -0.04 0.95 0.77 1wryA11 TYR 13 H 0.50 1.00 0.35 -0.55 8.29 9.58 1wryA11 TYR 13 HA 0.09 0.26 0.96 -0.75 4.56 5.11 1wryA11 TYR 13 HB2 0.27 0.03 0.17 -0.04 3.06 3.48 1wryA11 TYR 13 HB3 0.11 -0.01 -0.02 -0.04 2.98 3.02 1wryA11 TYR 13 HD2 0.14 0.00 -0.32 -0.04 7.15 6.93 1wryA11 TYR 13 HE2 0.05 0.02 -0.13 -0.04 6.85 6.74 1wryA11 ILE 14 H 0.05 0.74 0.35 -0.55 8.25 8.84 1wryA11 ILE 14 HA 0.10 0.14 0.93 -0.75 4.18 4.59 1wryA11 ILE 14 HB 0.04 -0.10 0.04 -0.04 1.89 1.83 1wryA11 ILE 14 HG12 0.05 0.08 -0.05 -0.04 1.49 1.53 1wryA11 ILE 14 HG13 0.03 -0.01 -0.09 -0.04 1.21 1.10 1wryA11 ILE 14 HG23 0.05 0.01 -0.11 -0.04 0.93 0.84 1wryA11 ILE 14 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.77 1wryA11 ALA 15 H 0.05 0.18 0.03 -0.55 8.40 8.12 1wryA11 ALA 15 HA 0.04 -0.12 0.99 -0.75 4.34 4.49 1wryA11 ALA 15 HB3 0.04 0.06 0.04 -0.04 1.41 1.52 1wryA11 SER 16 H 0.02 0.13 -0.22 -0.55 8.46 7.85 1wryA11 SER 16 HA 0.02 -0.02 0.33 -0.75 4.49 4.06 1wryA11 SER 16 HB2 0.01 0.03 0.07 -0.04 3.95 4.01 1wryA11 SER 16 HB3 0.01 -0.05 0.10 -0.04 3.93 3.94 1wryA11 SER 17 H 0.01 0.03 0.23 -0.55 8.46 8.19 1wryA11 SER 17 HA 0.01 0.01 0.34 -0.75 4.49 4.10 1wryA11 SER 17 HB2 0.01 -0.04 -0.40 -0.04 3.95 3.48 1wryA11 SER 17 HB3 0.01 0.06 0.36 -0.04 3.93 4.32 1wryA11 SER 18 H 0.01 -0.09 0.13 -0.55 8.46 7.96 1wryA11 SER 18 HA 0.01 0.17 0.54 -0.75 4.49 4.46 1wryA11 SER 18 HB2 0.02 0.14 0.11 -0.04 3.95 4.17 1wryA11 SER 18 HB3 0.01 -0.16 0.03 -0.04 3.93 3.77 1wryA11 GLY 19 H 0.01 0.22 0.12 -0.55 8.43 8.23 1wryA11 GLY 19 HA2 0.00 0.11 0.53 -0.51 4.01 4.15 1wryA11 GLY 19 HA3 0.01 0.08 0.41 -0.51 4.01 4.00 1wryA11 SER 20 H -0.00 0.45 -0.44 -0.55 8.46 7.92 1wryA11 SER 20 HA -0.01 0.11 0.47 -0.75 4.49 4.30 1wryA11 SER 20 HB2 -0.01 -0.03 -0.16 -0.04 3.95 3.71 1wryA11 SER 20 HB3 -0.02 -0.16 0.07 -0.04 3.93 3.78 1wryA11 THR 21 H -0.01 0.27 0.11 -0.55 8.28 8.10 1wryA11 THR 21 HA -0.01 0.05 0.39 -0.75 4.39 4.07 1wryA11 THR 21 HB -0.01 0.01 0.13 -0.04 4.32 4.41 1wryA11 THR 21 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 1wryA11 ALA 22 H -0.03 0.09 -0.34 -0.55 8.40 7.58 1wryA11 ALA 22 HA -0.06 0.07 0.34 -0.75 4.34 3.93 1wryA11 ALA 22 HB3 -0.07 0.03 0.05 -0.04 1.41 1.38 1wryA11 ILE 23 H -0.04 0.23 -0.17 -0.55 8.25 7.72 1wryA11 ILE 23 HA -0.06 0.09 0.40 -0.75 4.18 3.85 1wryA11 ILE 23 HB -0.01 0.05 0.12 -0.04 1.89 2.01 1wryA11 ILE 23 HG12 -0.04 0.08 0.01 -0.04 1.49 1.50 1wryA11 ILE 23 HG13 -0.02 -0.05 0.04 -0.04 1.21 1.13 1wryA11 ILE 23 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.72 1wryA11 ILE 23 HD13 0.01 0.01 0.01 -0.04 0.88 0.86 1wryA11 LYS 24 H -0.01 0.39 -0.06 -0.55 8.42 8.19 1wryA11 LYS 24 HA 0.00 -0.08 0.33 -0.75 4.32 3.82 1wryA11 LYS 24 HB2 -0.00 0.06 0.17 -0.04 1.87 2.06 1wryA11 LYS 24 HB3 0.00 0.02 0.03 -0.04 1.79 1.80 1wryA11 LYS 24 HG2 0.01 -0.15 0.09 -0.04 1.46 1.36 1wryA11 LYS 24 HG3 0.00 0.06 -0.02 -0.04 1.46 1.46 1wryA11 LYS 24 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1wryA11 LYS 24 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 1wryA11 LYS 24 HE2 -0.00 -0.10 -0.10 -0.04 2.99 2.75 1wryA11 LYS 24 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1wryA11 LYS 25 H -0.01 0.84 -0.12 -0.55 8.42 8.57 1wryA11 LYS 25 HA 0.01 -0.01 0.39 -0.75 4.32 3.96 1wryA11 LYS 25 HB2 -0.01 0.09 0.09 -0.04 1.87 2.00 1wryA11 LYS 25 HB3 -0.02 0.03 0.09 -0.04 1.79 1.85 1wryA11 LYS 25 HG2 0.02 -0.03 0.01 -0.04 1.46 1.43 1wryA11 LYS 25 HG3 0.01 -0.02 0.00 -0.04 1.46 1.41 1wryA11 LYS 25 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 1wryA11 LYS 25 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 1wryA11 LYS 25 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1wryA11 LYS 25 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1wryA11 LYS 26 H -0.06 0.82 0.13 -0.55 8.42 8.75 1wryA11 LYS 26 HA 0.05 -0.02 0.40 -0.75 4.32 4.00 1wryA11 LYS 26 HB2 -0.13 0.08 0.31 -0.04 1.87 2.09 1wryA11 LYS 26 HB3 -0.13 -0.08 0.11 -0.04 1.79 1.65 1wryA11 LYS 26 HG2 -0.63 -0.06 0.09 -0.04 1.46 0.82 1wryA11 LYS 26 HG3 -0.30 0.13 0.12 -0.04 1.46 1.37 1wryA11 LYS 26 HD2 -0.43 0.06 0.03 -0.04 1.69 1.32 1wryA11 LYS 26 HD3 -1.79 -0.07 0.02 -0.04 1.68 -0.20 1wryA11 LYS 26 HE2 -0.59 -0.00 -0.01 -0.04 2.99 2.34 1wryA11 LYS 26 HE3 -0.31 -0.04 -0.04 -0.04 2.99 2.56 1wryA11 GLN 27 H -0.01 1.02 -0.03 -0.55 8.47 8.90 1wryA11 GLN 27 HA -0.01 -0.06 0.42 -0.75 4.36 3.96 1wryA11 GLN 27 HB2 0.01 0.15 0.10 -0.04 2.15 2.38 1wryA11 GLN 27 HB3 0.02 -0.09 0.01 -0.04 2.02 1.91 1wryA11 GLN 27 HG2 0.03 -0.10 0.02 -0.04 2.40 2.31 1wryA11 GLN 27 HG3 0.01 0.27 -0.08 -0.04 2.39 2.54 1wryA11 GLN 27 HE21 0.01 0.16 -0.23 -0.04 6.97 6.87 1wryA11 GLN 27 HE22 0.02 -0.06 -0.23 -0.04 7.69 7.38 1wryA11 GLN 28 H 0.01 0.85 0.04 -0.55 8.47 8.83 1wryA11 GLN 28 HA 0.01 -0.08 0.46 -0.75 4.36 4.00 1wryA11 GLN 28 HB2 0.02 0.16 0.23 -0.04 2.15 2.52 1wryA11 GLN 28 HB3 0.03 -0.06 0.09 -0.04 2.02 2.04 1wryA11 GLN 28 HG2 0.03 -0.07 0.07 -0.04 2.40 2.39 1wryA11 GLN 28 HG3 0.02 0.03 0.09 -0.04 2.39 2.48 1wryA11 GLN 28 HE21 0.01 -0.01 -0.10 -0.04 6.97 6.83 1wryA11 GLN 28 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.61 1wryA11 ASP 29 H 0.04 0.57 -0.50 -0.55 8.40 7.96 1wryA11 ASP 29 HA 0.11 0.02 0.52 -0.75 4.63 4.53 1wryA11 ASP 29 HB2 0.13 0.03 0.03 -0.04 2.71 2.86 1wryA11 ASP 29 HB3 0.21 0.08 0.10 -0.04 2.70 3.05 1wryA11 VAL 30 H -0.09 0.48 0.03 -0.55 8.24 8.11 1wryA11 VAL 30 HA -1.03 0.09 0.56 -0.75 4.13 3.00 1wryA11 VAL 30 HB -0.23 0.07 0.15 -0.04 2.12 2.07 1wryA11 VAL 30 HG13 -0.46 -0.02 -0.10 -0.04 0.97 0.35 1wryA11 VAL 30 HG23 -0.43 -0.00 -0.06 -0.04 0.95 0.42 1wryA11 LEU 31 H -0.11 0.55 -0.01 -0.55 8.37 8.25 1wryA11 LEU 31 HA -0.50 0.11 0.53 -0.75 4.35 3.73 1wryA11 LEU 31 HB2 -0.02 -0.01 0.12 -0.04 1.64 1.69 1wryA11 LEU 31 HB3 0.01 0.01 -0.03 -0.04 1.64 1.59 1wryA11 LEU 31 HG -0.05 0.14 -0.01 -0.04 1.64 1.68 1wryA11 LEU 31 HD13 0.06 -0.03 -0.11 -0.04 0.93 0.81 1wryA11 LEU 31 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.78 1wryA11 GLY 32 H -0.01 0.65 0.00 -0.55 8.43 8.53 1wryA11 GLY 32 HA2 0.04 0.00 0.36 -0.51 4.01 3.90 1wryA11 GLY 32 HA3 0.05 0.17 0.36 -0.51 4.01 4.08 1wryA11 PHE 33 H 0.16 0.28 -0.67 -0.55 8.34 7.56 1wryA11 PHE 33 HA 0.05 0.04 0.42 -0.75 4.62 4.38 1wryA11 PHE 33 HB2 0.29 0.12 0.11 -0.04 3.15 3.64 1wryA11 PHE 33 HB3 0.05 0.11 0.06 -0.04 3.06 3.23 1wryA11 PHE 33 HD2 0.08 0.03 -0.08 -0.04 7.28 7.27 1wryA11 PHE 33 HE2 -0.04 -0.01 -0.09 -0.04 7.38 7.20 1wryA11 PHE 33 HZ -0.25 -0.07 -0.08 -0.04 7.32 6.88 1wryA11 LEU 34 H -0.04 0.41 -0.16 -0.55 8.37 8.04 1wryA11 LEU 34 HA -0.16 0.02 0.35 -0.75 4.35 3.81 1wryA11 LEU 34 HB2 -1.40 0.09 0.10 -0.04 1.64 0.39 1wryA11 LEU 34 HB3 -0.19 -0.04 0.05 -0.04 1.64 1.41 1wryA11 LEU 34 HG 0.08 0.15 0.10 -0.04 1.64 1.92 1wryA11 LEU 34 HD13 -0.28 -0.03 -0.06 -0.04 0.93 0.52 1wryA11 LEU 34 HD23 0.25 -0.02 -0.08 -0.04 0.89 1.01 1wryA11 GLU 35 H -0.07 0.25 -0.79 -0.55 8.60 7.44 1wryA11 GLU 35 HA 0.24 0.13 0.70 -0.75 4.29 4.61 1wryA11 GLU 35 HB2 0.06 0.07 0.14 -0.04 2.09 2.32 1wryA11 GLU 35 HB3 0.10 -0.04 -0.00 -0.04 1.99 2.01 1wryA11 GLU 35 HG2 0.46 0.01 -0.06 -0.04 2.34 2.71 1wryA11 GLU 35 HG3 0.21 0.17 -0.16 -0.04 2.34 2.52 1wryA11 ALA 36 H -0.03 0.67 0.17 -0.55 8.40 8.66 1wryA11 ALA 36 HA -0.00 0.05 0.54 -0.75 4.34 4.17 1wryA11 ALA 36 HB3 -0.02 0.03 0.12 -0.04 1.41 1.51 1wryA11 ASN 37 H -0.22 0.62 -0.14 -0.55 8.53 8.24 1wryA11 ASN 37 HA -0.11 0.10 0.57 -0.75 4.76 4.56 1wryA11 ASN 37 HB2 -0.50 0.04 -0.01 -0.04 2.88 2.37 1wryA11 ASN 37 HB3 -0.18 -0.04 0.03 -0.04 2.79 2.56 1wryA11 ASN 37 HD21 -1.10 0.69 0.12 -0.04 7.03 6.70 1wryA11 ASN 37 HD22 -0.89 -0.10 -0.02 -0.04 7.74 6.68 1wryA11 LYS 38 H -0.01 0.16 -0.98 -0.55 8.42 7.04 1wryA11 LYS 38 HA 0.07 0.07 0.32 -0.75 4.32 4.02 1wryA11 LYS 38 HB2 0.02 0.06 -0.22 -0.04 1.87 1.69 1wryA11 LYS 38 HB3 0.03 -0.07 0.15 -0.04 1.79 1.86 1wryA11 LYS 38 HG2 0.02 -0.09 0.02 -0.04 1.46 1.37 1wryA11 LYS 38 HG3 0.03 0.24 0.04 -0.04 1.46 1.72 1wryA11 LYS 38 HD2 0.01 0.08 -0.03 -0.04 1.69 1.71 1wryA11 LYS 38 HD3 0.01 0.00 -0.19 -0.04 1.68 1.45 1wryA11 LYS 38 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1wryA11 LYS 38 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 1wryA11 ILE 39 H 0.13 0.88 0.09 -0.55 8.25 8.81 1wryA11 ILE 39 HA 0.13 0.17 0.79 -0.75 4.18 4.52 1wryA11 ILE 39 HB 0.14 -0.05 0.12 -0.04 1.89 2.06 1wryA11 ILE 39 HG12 0.26 0.02 -0.05 -0.04 1.49 1.68 1wryA11 ILE 39 HG13 0.07 0.16 -0.34 -0.04 1.21 1.06 1wryA11 ILE 39 HG23 0.23 -0.05 -0.16 -0.04 0.93 0.91 1wryA11 ILE 39 HD13 -0.01 -0.04 -0.11 -0.04 0.88 0.69 1wryA11 GLY 40 H 0.12 0.18 0.12 -0.55 8.43 8.30 1wryA11 GLY 40 HA2 0.00 0.14 0.61 -0.51 4.01 4.25 1wryA11 GLY 40 HA3 0.04 0.01 0.41 -0.51 4.01 3.96 1wryA11 PHE 41 H 0.07 0.40 0.03 -0.55 8.34 8.29 1wryA11 PHE 41 HA 0.04 0.10 1.05 -0.75 4.62 5.05 1wryA11 PHE 41 HB2 0.04 0.05 0.15 -0.04 3.15 3.35 1wryA11 PHE 41 HB3 0.06 -0.08 -0.06 -0.04 3.06 2.94 1wryA11 PHE 41 HD2 0.03 0.16 -0.16 -0.04 7.28 7.26 1wryA11 PHE 41 HE2 0.01 -0.01 -0.26 -0.04 7.38 7.08 1wryA11 PHE 41 HZ 0.01 -0.05 -0.12 -0.04 7.32 7.12 1wryA11 GLU 42 H 0.24 0.68 0.53 -0.55 8.60 9.51 1wryA11 GLU 42 HA -0.18 0.20 0.97 -0.75 4.29 4.53 1wryA11 GLU 42 HB2 0.01 0.02 -0.12 -0.04 2.09 1.96 1wryA11 GLU 42 HB3 -0.03 -0.04 -0.10 -0.04 1.99 1.78 1wryA11 GLU 42 HG2 -0.09 0.11 -0.11 -0.04 2.34 2.21 1wryA11 GLU 42 HG3 -0.06 -0.01 -0.06 -0.04 2.34 2.17 1wryA11 GLU 43 H -0.05 0.21 0.15 -0.55 8.60 8.36 1wryA11 GLU 43 HA 0.10 0.20 1.05 -0.75 4.29 4.88 1wryA11 GLU 43 HB2 0.01 0.01 0.18 -0.04 2.09 2.24 1wryA11 GLU 43 HB3 0.05 -0.05 0.00 -0.04 1.99 1.94 1wryA11 GLU 43 HG2 0.25 -0.02 -0.06 -0.04 2.34 2.47 1wryA11 GLU 43 HG3 0.27 -0.01 -0.27 -0.04 2.34 2.29 1wryA11 LYS 44 H -0.06 0.87 0.39 -0.55 8.42 9.07 1wryA11 LYS 44 HA -0.18 0.12 1.00 -0.75 4.32 4.51 1wryA11 LYS 44 HB2 -0.84 -0.03 -0.02 -0.04 1.87 0.94 1wryA11 LYS 44 HB3 -0.65 -0.01 -0.04 -0.04 1.79 1.06 1wryA11 LYS 44 HG2 -0.17 0.02 -0.24 -0.04 1.46 1.02 1wryA11 LYS 44 HG3 -0.48 0.04 -0.25 -0.04 1.46 0.73 1wryA11 LYS 44 HD2 -0.19 0.08 -0.26 -0.04 1.69 1.29 1wryA11 LYS 44 HD3 -0.12 -0.06 -0.30 -0.04 1.68 1.16 1wryA11 LYS 44 HE2 -0.17 0.05 -0.10 -0.04 2.99 2.74 1wryA11 LYS 44 HE3 -0.35 -0.00 -0.09 -0.04 2.99 2.50 1wryA11 ASP 45 H -0.09 0.18 0.17 -0.55 8.40 8.12 1wryA11 ASP 45 HA -0.00 0.17 0.77 -0.75 4.63 4.81 1wryA11 ASP 45 HB2 -0.01 0.01 0.09 -0.04 2.71 2.75 1wryA11 ASP 45 HB3 -0.03 0.04 0.19 -0.04 2.70 2.86 1wryA11 ILE 46 H 0.05 0.66 0.54 -0.55 8.25 8.95 1wryA11 ILE 46 HA 0.07 0.21 0.79 -0.75 4.18 4.50 1wryA11 ILE 46 HB 0.10 -0.00 0.02 -0.04 1.89 1.97 1wryA11 ILE 46 HG12 0.10 -0.03 -0.72 -0.04 1.49 0.79 1wryA11 ILE 46 HG13 0.06 -0.04 -0.28 -0.04 1.21 0.92 1wryA11 ILE 46 HG23 0.27 0.01 -0.37 -0.04 0.93 0.80 1wryA11 ILE 46 HD13 0.09 0.01 -0.14 -0.04 0.88 0.80 1wryA11 ALA 47 H 0.03 -0.15 0.10 -0.55 8.40 7.83 1wryA11 ALA 47 HA 0.02 0.12 0.33 -0.75 4.34 4.06 1wryA11 ALA 47 HB3 0.02 -0.04 -0.07 -0.04 1.41 1.27 1wryA11 ALA 48 H 0.01 -0.03 -0.11 -0.55 8.40 7.72 1wryA11 ALA 48 HA 0.00 0.13 0.38 -0.75 4.34 4.10 1wryA11 ALA 48 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 1wryA11 ASN 49 H -0.01 0.02 -0.08 -0.55 8.53 7.92 1wryA11 ASN 49 HA -0.01 -0.01 0.35 -0.75 4.76 4.33 1wryA11 ASN 49 HB2 -0.02 0.03 0.16 -0.04 2.88 3.00 1wryA11 ASN 49 HB3 -0.01 -0.05 0.03 -0.04 2.79 2.72 1wryA11 ASN 49 HD21 -0.03 0.04 0.03 -0.04 7.03 7.03 1wryA11 ASN 49 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.69 1wryA11 GLU 50 H 0.00 0.06 0.25 -0.55 8.60 8.38 1wryA11 GLU 50 HA 0.01 0.34 0.62 -0.75 4.29 4.51 1wryA11 GLU 50 HB2 0.01 0.04 0.20 -0.04 2.09 2.30 1wryA11 GLU 50 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 1wryA11 GLU 50 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.27 1wryA11 GLU 50 HG3 -0.00 0.09 0.09 -0.04 2.34 2.48 1wryA11 GLU 51 H 0.02 0.10 0.09 -0.55 8.60 8.27 1wryA11 GLU 51 HA 0.06 0.07 0.34 -0.75 4.29 4.00 1wryA11 GLU 51 HB2 0.01 0.08 0.02 -0.04 2.09 2.16 1wryA11 GLU 51 HB3 0.01 0.04 0.13 -0.04 1.99 2.12 1wryA11 GLU 51 HG2 -0.01 -0.17 0.03 -0.04 2.34 2.15 1wryA11 GLU 51 HG3 -0.02 0.10 -0.10 -0.04 2.34 2.28 1wryA11 ASN 52 H 0.04 0.03 -0.44 -0.55 8.53 7.61 1wryA11 ASN 52 HA 0.25 0.05 0.25 -0.75 4.76 4.56 1wryA11 ASN 52 HB2 0.04 0.11 -0.02 -0.04 2.88 2.97 1wryA11 ASN 52 HB3 0.13 0.04 -0.23 -0.04 2.79 2.69 1wryA11 ASN 52 HD21 -0.20 0.05 -0.08 -0.04 7.03 6.76 1wryA11 ASN 52 HD22 -0.20 -0.01 0.00 -0.04 7.74 7.49 1wryA11 ARG 53 H 0.10 0.27 -0.21 -0.55 8.46 8.07 1wryA11 ARG 53 HA 0.13 -0.01 0.33 -0.75 4.34 4.04 1wryA11 ARG 53 HB2 0.05 0.21 0.26 -0.04 1.90 2.38 1wryA11 ARG 53 HB3 -0.01 -0.02 0.18 -0.04 1.80 1.91 1wryA11 ARG 53 HG2 -0.09 -0.02 -0.13 -0.04 1.67 1.38 1wryA11 ARG 53 HG3 0.03 -0.06 -0.01 -0.04 1.67 1.60 1wryA11 ARG 53 HD2 0.03 -0.15 -0.19 -0.04 3.22 2.87 1wryA11 ARG 53 HD3 -0.00 0.10 -0.01 -0.04 3.22 3.27 1wryA11 LYS 54 H 0.02 0.89 -0.00 -0.55 8.42 8.77 1wryA11 LYS 54 HA -0.17 0.03 0.35 -0.75 4.32 3.77 1wryA11 LYS 54 HB2 -0.04 -0.03 0.01 -0.04 1.87 1.77 1wryA11 LYS 54 HB3 0.03 -0.03 -0.00 -0.04 1.79 1.74 1wryA11 LYS 54 HG2 0.06 0.07 -0.31 -0.04 1.46 1.24 1wryA11 LYS 54 HG3 -0.01 0.00 -0.12 -0.04 1.46 1.29 1wryA11 LYS 54 HD2 0.03 0.01 -0.05 -0.04 1.69 1.63 1wryA11 LYS 54 HD3 0.03 -0.06 -0.06 -0.04 1.68 1.55 1wryA11 LYS 54 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 1wryA11 LYS 54 HE3 0.10 0.01 -0.03 -0.04 2.99 3.04 1wryA11 TRP 55 H 0.22 0.76 0.09 -0.55 7.97 8.49 1wryA11 TRP 55 HA -0.05 -0.03 0.32 -0.75 4.62 4.11 1wryA11 TRP 55 HB2 -0.02 -0.09 0.09 -0.04 3.23 3.17 1wryA11 TRP 55 HB3 -0.02 0.06 0.11 -0.04 3.23 3.33 1wryA11 TRP 55 HD1 -0.02 -0.04 -0.02 -0.04 7.22 7.11 1wryA11 TRP 55 HE1 -0.01 -0.02 -0.05 -0.04 10.20 10.09 1wryA11 TRP 55 HE3 -0.22 0.06 -0.10 -0.04 7.59 7.29 1wryA11 TRP 55 HZ2 0.01 -0.04 -0.05 -0.04 7.44 7.31 1wryA11 TRP 55 HZ3 -0.39 0.00 -0.09 -0.04 7.13 6.61 1wryA11 TRP 55 HH2 -0.01 0.03 0.09 -0.04 7.19 7.26 1wryA11 MET 56 H 0.15 0.72 -0.24 -0.55 8.47 8.55 1wryA11 MET 56 HA -0.78 -0.03 0.38 -0.75 4.52 3.32 1wryA11 MET 56 HB2 -0.79 0.05 0.09 -0.04 2.15 1.46 1wryA11 MET 56 HB3 -0.16 0.18 0.16 -0.04 2.03 2.17 1wryA11 MET 56 HG2 -0.17 -0.09 -0.03 -0.04 2.63 2.29 1wryA11 MET 56 HG3 -1.43 -0.05 -0.06 -0.04 2.56 0.98 1wryA11 MET 56 HE3 0.01 0.05 -0.17 -0.04 2.10 1.95 1wryA11 ARG 57 H -0.14 0.71 -0.06 -0.55 8.46 8.42 1wryA11 ARG 57 HA -0.03 -0.04 0.43 -0.75 4.34 3.95 1wryA11 ARG 57 HB2 -0.30 0.11 0.22 -0.04 1.90 1.90 1wryA11 ARG 57 HB3 -0.22 -0.13 0.07 -0.04 1.80 1.48 1wryA11 ARG 57 HG2 -0.40 -0.12 0.05 -0.04 1.67 1.17 1wryA11 ARG 57 HG3 -0.17 0.05 0.06 -0.04 1.67 1.57 1wryA11 ARG 57 HD2 -0.49 -0.05 -0.12 -0.04 3.22 2.52 1wryA11 ARG 57 HD3 -0.30 -0.02 -0.66 -0.04 3.22 2.20 1wryA11 GLU 58 H -0.22 0.50 -0.46 -0.55 8.60 7.87 1wryA11 GLU 58 HA -0.08 0.09 0.75 -0.75 4.29 4.30 1wryA11 GLU 58 HB2 -0.27 0.07 0.07 -0.04 2.09 1.92 1wryA11 GLU 58 HB3 -0.11 -0.10 0.07 -0.04 1.99 1.81 1wryA11 GLU 58 HG2 -0.03 -0.03 -0.23 -0.04 2.34 2.01 1wryA11 GLU 58 HG3 -0.05 -0.01 -0.26 -0.04 2.34 1.97 1wryA11 ASN 59 H -0.43 0.27 -0.05 -0.55 8.53 7.76 1wryA11 ASN 59 HA -0.37 0.03 0.59 -0.75 4.76 4.26 1wryA11 ASN 59 HB2 -0.65 0.02 0.21 -0.04 2.88 2.42 1wryA11 ASN 59 HB3 -0.17 -0.06 -0.04 -0.04 2.79 2.47 1wryA11 ASN 59 HD21 -2.19 -0.12 -0.07 -0.04 7.03 4.61 1wryA11 ASN 59 HD22 -0.74 0.24 -0.02 -0.04 7.74 7.18 1wryA11 VAL 60 H -0.06 0.72 0.15 -0.55 8.24 8.50 1wryA11 VAL 60 HA -0.37 -0.06 0.32 -0.75 4.13 3.27 1wryA11 VAL 60 HB -0.05 0.07 0.04 -0.04 2.12 2.14 1wryA11 VAL 60 HG13 -0.25 0.00 -0.19 -0.04 0.97 0.48 1wryA11 VAL 60 HG23 0.20 0.03 -0.01 -0.04 0.95 1.13 1wryA11 PRO 61 HA -0.14 0.21 0.60 -0.51 4.44 4.60 1wryA11 PRO 61 HB2 -0.13 -0.20 0.05 -0.04 2.28 1.96 1wryA11 PRO 61 HB3 -0.11 0.11 0.15 -0.04 2.02 2.13 1wryA11 PRO 61 HG2 -0.38 -0.02 0.01 -0.04 2.03 1.60 1wryA11 PRO 61 HG3 -0.17 0.11 0.05 -0.04 2.03 1.98 1wryA11 PRO 61 HD2 -1.42 0.04 0.13 -0.04 3.68 2.39 1wryA11 PRO 61 HD3 -0.83 0.14 0.15 -0.04 3.65 3.07 1wryA11 GLU 62 H -0.08 0.21 0.20 -0.55 8.60 8.38 1wryA11 GLU 62 HA -0.07 0.16 0.43 -0.75 4.29 4.06 1wryA11 GLU 62 HB2 -0.05 0.04 0.16 -0.04 2.09 2.20 1wryA11 GLU 62 HB3 -0.04 -0.01 0.03 -0.04 1.99 1.93 1wryA11 GLU 62 HG2 -0.04 0.03 0.12 -0.04 2.34 2.41 1wryA11 GLU 62 HG3 -0.05 0.04 0.08 -0.04 2.34 2.37 1wryA11 ASN 63 H -0.08 0.02 -0.37 -0.55 8.53 7.56 1wryA11 ASN 63 HA -0.03 0.18 0.56 -0.75 4.76 4.72 1wryA11 ASN 63 HB2 -0.04 -0.05 0.04 -0.04 2.88 2.79 1wryA11 ASN 63 HB3 -0.01 0.04 -0.01 -0.04 2.79 2.77 1wryA11 ASN 63 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 1wryA11 ASN 63 HD22 -0.01 0.00 0.00 -0.04 7.74 7.69 1wryA11 SER 64 H -0.13 0.35 -0.46 -0.55 8.46 7.67 1wryA11 SER 64 HA -0.02 0.18 0.89 -0.75 4.49 4.78 1wryA11 SER 64 HB2 -0.53 0.08 0.03 -0.04 3.95 3.48 1wryA11 SER 64 HB3 -0.18 -0.08 0.03 -0.04 3.93 3.66 1wryA11 ARG 65 H -0.09 0.02 -0.18 -0.55 8.46 7.66 1wryA11 ARG 65 HA -0.04 0.03 0.40 -0.75 4.34 3.97 1wryA11 ARG 65 HB2 -0.06 0.02 0.11 -0.04 1.90 1.93 1wryA11 ARG 65 HB3 -0.04 0.04 -0.07 -0.04 1.80 1.69 1wryA11 ARG 65 HG2 -0.03 -0.05 -0.08 -0.04 1.67 1.48 1wryA11 ARG 65 HG3 -0.10 0.19 -0.33 -0.04 1.67 1.39 1wryA11 ARG 65 HD2 -0.06 -0.07 -0.18 -0.04 3.22 2.87 1wryA11 ARG 65 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.05 1wryA11 PRO 66 HA -0.00 0.13 0.38 -0.51 4.44 4.45 1wryA11 PRO 66 HB2 0.00 -0.10 -0.01 -0.04 2.28 2.13 1wryA11 PRO 66 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 1wryA11 PRO 66 HG2 0.02 0.07 -0.49 -0.04 2.03 1.58 1wryA11 PRO 66 HG3 0.04 -0.01 -0.11 -0.04 2.03 1.91 1wryA11 PRO 66 HD2 0.00 0.03 -0.15 -0.04 3.68 3.52 1wryA11 PRO 66 HD3 0.02 0.15 0.04 -0.04 3.65 3.82 1wryA11 ALA 67 H -0.01 0.08 0.09 -0.55 8.40 8.02 1wryA11 ALA 67 HA -0.02 0.11 0.39 -0.75 4.34 4.06 1wryA11 ALA 67 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 1wryA11 THR 68 H -0.03 0.14 -0.14 -0.55 8.28 7.70 1wryA11 THR 68 HA -0.09 0.04 0.32 -0.75 4.39 3.90 1wryA11 THR 68 HB -0.05 0.29 0.06 -0.04 4.32 4.57 1wryA11 THR 68 HG23 -0.03 -0.03 -0.13 -0.04 1.22 0.98 1wryA11 GLY 69 H -0.18 0.03 0.13 -0.55 8.43 7.87 1wryA11 GLY 69 HA2 -0.07 -0.01 0.29 -0.51 4.01 3.70 1wryA11 GLY 69 HA3 -0.01 0.18 0.90 -0.51 4.01 4.58 1wryA11 TYR 70 H -0.25 -0.12 0.07 -0.55 8.29 7.44 1wryA11 TYR 70 HA -0.01 0.08 0.34 -0.75 4.56 4.22 1wryA11 TYR 70 HB2 0.01 0.17 -0.38 -0.04 3.06 2.81 1wryA11 TYR 70 HB3 0.01 0.13 0.04 -0.04 2.98 3.12 1wryA11 TYR 70 HD2 -0.00 0.07 -0.05 -0.04 7.15 7.13 1wryA11 TYR 70 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 1wryA11 PRO 71 HA 0.08 0.02 0.55 -0.51 4.44 4.58 1wryA11 PRO 71 HB2 0.13 0.03 -0.07 -0.04 2.28 2.33 1wryA11 PRO 71 HB3 0.06 0.08 0.04 -0.04 2.02 2.15 1wryA11 PRO 71 HG2 0.10 0.02 0.00 -0.04 2.03 2.11 1wryA11 PRO 71 HG3 0.04 0.08 0.01 -0.04 2.03 2.12 1wryA11 PRO 71 HD2 0.19 0.09 0.19 -0.04 3.68 4.11 1wryA11 PRO 71 HD3 0.19 0.12 0.19 -0.04 3.65 4.12 1wryA11 LEU 72 H 0.08 0.07 0.18 -0.55 8.37 8.15 1wryA11 LEU 72 HA 0.08 0.17 0.71 -0.75 4.35 4.55 1wryA11 LEU 72 HB2 0.04 -0.03 0.11 -0.04 1.64 1.72 1wryA11 LEU 72 HB3 0.05 0.07 0.06 -0.04 1.64 1.78 1wryA11 LEU 72 HG 0.05 -0.02 0.12 -0.04 1.64 1.74 1wryA11 LEU 72 HD13 0.03 0.06 -0.18 -0.04 0.93 0.81 1wryA11 LEU 72 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1wryA11 PRO 73 HA 0.12 0.14 0.20 -0.51 4.44 4.39 1wryA11 PRO 73 HB2 0.06 -0.11 0.10 -0.04 2.28 2.30 1wryA11 PRO 73 HB3 0.11 0.29 0.22 -0.04 2.02 2.60 1wryA11 PRO 73 HG2 0.04 -0.07 0.05 -0.04 2.03 2.01 1wryA11 PRO 73 HG3 0.07 0.03 0.02 -0.04 2.03 2.10 1wryA11 PRO 73 HD2 0.05 0.06 0.19 -0.04 3.68 3.93 1wryA11 PRO 73 HD3 0.07 0.26 0.19 -0.04 3.65 4.13 1wryA11 PRO 74 HA 0.09 0.09 0.41 -0.51 4.44 4.52 1wryA11 PRO 74 HB2 0.02 0.07 -0.08 -0.04 2.28 2.25 1wryA11 PRO 74 HB3 0.02 -0.03 0.08 -0.04 2.02 2.06 1wryA11 PRO 74 HG2 0.11 -0.03 0.01 -0.04 2.03 2.07 1wryA11 PRO 74 HG3 0.04 0.05 -0.40 -0.04 2.03 1.68 1wryA11 PRO 74 HD2 0.09 -0.01 0.27 -0.04 3.68 3.99 1wryA11 PRO 74 HD3 -0.01 0.10 0.28 -0.04 3.65 3.98 1wryA11 GLN 75 H 0.17 0.23 0.06 -0.55 8.47 8.39 1wryA11 GLN 75 HA 0.13 0.17 1.04 -0.75 4.36 4.94 1wryA11 GLN 75 HB2 0.37 0.07 0.15 -0.04 2.15 2.71 1wryA11 GLN 75 HB3 0.49 0.08 -0.03 -0.04 2.02 2.51 1wryA11 GLN 75 HG2 0.19 -0.10 -0.63 -0.04 2.40 1.82 1wryA11 GLN 75 HG3 0.25 0.06 -0.25 -0.04 2.39 2.42 1wryA11 GLN 75 HE21 0.15 0.43 -0.16 -0.04 6.97 7.35 1wryA11 GLN 75 HE22 0.18 -0.15 0.01 -0.04 7.69 7.69 1wryA11 ILE 76 H -0.08 0.54 0.35 -0.55 8.25 8.51 1wryA11 ILE 76 HA 0.10 0.10 0.84 -0.75 4.18 4.48 1wryA11 ILE 76 HB -0.16 0.08 0.10 -0.04 1.89 1.87 1wryA11 ILE 76 HG12 -0.06 0.05 -0.14 -0.04 1.49 1.30 1wryA11 ILE 76 HG13 -0.03 -0.11 -0.26 -0.04 1.21 0.78 1wryA11 ILE 76 HG23 -0.20 0.02 -0.13 -0.04 0.93 0.57 1wryA11 ILE 76 HD13 0.09 -0.00 -0.27 -0.04 0.88 0.66 1wryA11 PHE 77 H 0.21 0.55 0.29 -0.55 8.34 8.83 1wryA11 PHE 77 HA -0.03 0.01 0.90 -0.75 4.62 4.74 1wryA11 PHE 77 HB2 0.34 0.10 -0.04 -0.04 3.15 3.51 1wryA11 PHE 77 HB3 0.27 -0.00 -0.34 -0.04 3.06 2.95 1wryA11 PHE 77 HD2 0.15 0.11 -0.61 -0.04 7.28 6.90 1wryA11 PHE 77 HE2 -0.06 -0.03 -0.16 -0.04 7.38 7.09 1wryA11 PHE 77 HZ -0.04 0.03 -0.01 -0.04 7.32 7.25 1wryA11 ASN 78 H 0.06 0.35 -0.02 -0.55 8.53 8.37 1wryA11 ASN 78 HA 0.07 0.14 0.69 -0.75 4.76 4.91 1wryA11 ASN 78 HB2 -0.03 0.04 -0.05 -0.04 2.88 2.80 1wryA11 ASN 78 HB3 0.05 -0.10 0.12 -0.04 2.79 2.82 1wryA11 ASN 78 HD21 -0.01 0.10 -0.09 -0.04 7.03 7.00 1wryA11 ASN 78 HD22 0.03 -0.00 -0.09 -0.04 7.74 7.63 1wryA11 GLU 79 H 0.14 0.38 0.30 -0.55 8.60 8.87 1wryA11 GLU 79 HA 0.10 -0.02 0.39 -0.75 4.29 4.01 1wryA11 GLU 79 HB2 0.10 0.14 -0.19 -0.04 2.09 2.10 1wryA11 GLU 79 HB3 0.10 -0.01 0.06 -0.04 1.99 2.09 1wryA11 GLU 79 HG2 0.06 -0.00 0.13 -0.04 2.34 2.48 1wryA11 GLU 79 HG3 0.06 -0.04 0.06 -0.04 2.34 2.38 1wryA11 SER 80 H 0.22 0.71 0.29 -0.55 8.46 9.14 1wryA11 SER 80 HA 0.54 0.13 0.65 -0.75 4.49 5.05 1wryA11 SER 80 HB2 0.40 0.01 -0.09 -0.04 3.95 4.22 1wryA11 SER 80 HB3 0.34 0.01 0.00 -0.04 3.93 4.24 1wryA11 GLN 81 H 0.22 0.15 0.23 -0.55 8.47 8.52 1wryA11 GLN 81 HA 0.21 0.11 0.45 -0.75 4.36 4.37 1wryA11 GLN 81 HB2 0.12 0.02 0.20 -0.04 2.15 2.44 1wryA11 GLN 81 HB3 0.09 0.09 0.00 -0.04 2.02 2.16 1wryA11 GLN 81 HG2 0.11 -0.00 0.07 -0.04 2.40 2.53 1wryA11 GLN 81 HG3 0.08 -0.01 0.07 -0.04 2.39 2.48 1wryA11 GLN 81 HE21 0.05 -0.03 0.04 -0.04 6.97 6.99 1wryA11 GLN 81 HE22 0.05 0.01 0.05 -0.04 7.69 7.75 1wryA11 TYR 82 H 0.17 0.17 0.17 -0.55 8.29 8.25 1wryA11 TYR 82 HA -0.73 0.17 0.93 -0.75 4.56 4.18 1wryA11 TYR 82 HB2 -0.30 0.05 -0.05 -0.04 3.06 2.72 1wryA11 TYR 82 HB3 -0.14 0.00 0.11 -0.04 2.98 2.91 1wryA11 TYR 82 HD2 -0.61 0.02 -0.22 -0.04 7.15 6.30 1wryA11 TYR 82 HE2 -0.08 0.03 -0.16 -0.04 6.85 6.60 1wryA11 ARG 83 H -0.97 0.32 0.20 -0.55 8.46 7.46 1wryA11 ARG 83 HA -0.19 0.23 0.99 -0.75 4.34 4.62 1wryA11 ARG 83 HB2 -0.72 -0.14 0.03 -0.04 1.90 1.04 1wryA11 ARG 83 HB3 -0.89 0.28 0.06 -0.04 1.80 1.21 1wryA11 ARG 83 HG2 -0.28 -0.20 -0.21 -0.04 1.67 0.94 1wryA11 ARG 83 HG3 -0.36 0.06 -0.09 -0.04 1.67 1.24 1wryA11 ARG 83 HD2 -0.12 0.12 -0.51 -0.04 3.22 2.67 1wryA11 ARG 83 HD3 -0.09 -0.04 -0.21 -0.04 3.22 2.83 1wryA11 GLY 84 H -0.75 0.29 0.27 -0.55 8.43 7.70 1wryA11 GLY 84 HA2 -0.14 0.12 0.38 -0.51 4.01 3.85 1wryA11 GLY 84 HA3 0.28 0.04 0.45 -0.51 4.01 4.26 1wryA11 ASP 85 H 0.11 0.05 0.22 -0.55 8.40 8.23 1wryA11 ASP 85 HA 0.09 0.23 1.05 -0.75 4.63 5.25 1wryA11 ASP 85 HB2 0.16 0.11 0.28 -0.04 2.71 3.22 1wryA11 ASP 85 HB3 0.17 0.17 0.11 -0.04 2.70 3.11 1wryA11 TYR 86 H 0.23 0.43 0.15 -0.55 8.29 8.54 1wryA11 TYR 86 HA 0.15 0.06 0.31 -0.75 4.56 4.34 1wryA11 TYR 86 HB2 0.02 0.04 0.13 -0.04 3.06 3.21 1wryA11 TYR 86 HB3 0.04 0.06 0.15 -0.04 2.98 3.18 1wryA11 TYR 86 HD2 0.04 0.00 -0.11 -0.04 7.15 7.03 1wryA11 TYR 86 HE2 -0.09 0.02 -0.04 -0.04 6.85 6.71 1wryA11 ASP 87 H 0.23 0.10 -0.39 -0.55 8.40 7.80 1wryA11 ASP 87 HA 0.01 0.09 0.39 -0.75 4.63 4.37 1wryA11 ASP 87 HB2 0.09 -0.06 0.10 -0.04 2.71 2.80 1wryA11 ASP 87 HB3 0.03 0.08 -0.04 -0.04 2.70 2.73 1wryA11 ALA 88 H -0.02 0.04 -0.03 -0.55 8.40 7.84 1wryA11 ALA 88 HA -0.32 0.07 0.43 -0.75 4.34 3.76 1wryA11 ALA 88 HB3 -0.51 -0.02 0.09 -0.04 1.41 0.94 1wryA11 PHE 89 H 0.01 0.65 -0.28 -0.55 8.34 8.16 1wryA11 PHE 89 HA -0.16 0.04 0.24 -0.75 4.62 3.98 1wryA11 PHE 89 HB2 0.04 -0.03 -0.16 -0.04 3.15 2.96 1wryA11 PHE 89 HB3 -0.17 0.08 0.10 -0.04 3.06 3.03 1wryA11 PHE 89 HD2 -0.20 0.01 -0.08 -0.04 7.28 6.97 1wryA11 PHE 89 HE2 -0.76 0.01 -0.13 -0.04 7.38 6.45 1wryA11 PHE 89 HZ -0.57 0.03 0.00 -0.04 7.32 6.75 1wryA11 PHE 90 H -0.19 0.65 -0.13 -0.55 8.34 8.12 1wryA11 PHE 90 HA -0.70 0.03 0.42 -0.75 4.62 3.62 1wryA11 PHE 90 HB2 -0.70 0.07 0.16 -0.04 3.15 2.64 1wryA11 PHE 90 HB3 -0.38 0.09 0.20 -0.04 3.06 2.93 1wryA11 PHE 90 HD2 -0.25 0.01 -0.02 -0.04 7.28 6.98 1wryA11 PHE 90 HE2 -0.09 0.01 -0.02 -0.04 7.38 7.24 1wryA11 PHE 90 HZ -0.06 0.01 -0.01 -0.04 7.32 7.21 1wryA11 GLU 91 H -0.18 0.61 -0.02 -0.55 8.60 8.47 1wryA11 GLU 91 HA -0.28 0.01 0.38 -0.75 4.29 3.65 1wryA11 GLU 91 HB2 -0.11 -0.01 0.09 -0.04 2.09 2.03 1wryA11 GLU 91 HB3 -0.22 0.06 0.18 -0.04 1.99 1.97 1wryA11 GLU 91 HG2 -0.21 0.05 -0.38 -0.04 2.34 1.76 1wryA11 GLU 91 HG3 -0.15 -0.04 -0.10 -0.04 2.34 2.01 1wryA11 ALA 92 H -0.43 0.78 -0.10 -0.55 8.40 8.10 1wryA11 ALA 92 HA -0.20 0.04 0.19 -0.75 4.34 3.62 1wryA11 ALA 92 HB3 -0.31 0.06 -0.08 -0.04 1.41 1.04 1wryA11 ARG 93 H -0.49 0.32 -0.89 -0.55 8.46 6.85 1wryA11 ARG 93 HA -0.32 -0.14 0.54 -0.75 4.34 3.67 1wryA11 ARG 93 HB2 -0.85 0.22 0.20 -0.04 1.90 1.43 1wryA11 ARG 93 HB3 -0.66 0.12 0.20 -0.04 1.80 1.42 1wryA11 ARG 93 HG2 -0.29 -0.02 -0.04 -0.04 1.67 1.28 1wryA11 ARG 93 HG3 -0.41 -0.08 0.04 -0.04 1.67 1.19 1wryA11 ARG 93 HD2 -0.37 -0.03 -0.02 -0.04 3.22 2.77 1wryA11 ARG 93 HD3 -0.69 0.01 -0.01 -0.04 3.22 2.49 1wryA11 GLU 94 H -0.53 0.68 0.20 -0.55 8.60 8.40 1wryA11 GLU 94 HA -0.32 -0.00 0.40 -0.75 4.29 3.62 1wryA11 GLU 94 HB2 -0.29 0.06 0.12 -0.04 2.09 1.94 1wryA11 GLU 94 HB3 -0.27 -0.04 0.07 -0.04 1.99 1.72 1wryA11 GLU 94 HG2 -0.84 0.13 -0.06 -0.04 2.34 1.53 1wryA11 GLU 94 HG3 -0.62 -0.06 -0.00 -0.04 2.34 1.62 1wryA11 ASN 95 H -0.21 0.51 -0.35 -0.55 8.53 7.93 1wryA11 ASN 95 HA -0.10 0.13 0.53 -0.75 4.76 4.57 1wryA11 ASN 95 HB2 -0.11 -0.01 -0.07 -0.04 2.88 2.64 1wryA11 ASN 95 HB3 -0.07 0.01 0.06 -0.04 2.79 2.75 1wryA11 ASN 95 HD21 -0.13 0.02 -0.20 -0.04 7.03 6.67 1wryA11 ASN 95 HD22 -0.10 -0.06 -0.08 -0.04 7.74 7.46 1wryA11 ASN 96 H -0.15 0.64 -0.80 -0.55 8.53 7.68 1wryA11 ASN 96 HA -0.09 -0.00 0.41 -0.75 4.76 4.33 1wryA11 ASN 96 HB2 -0.04 0.11 -0.34 -0.04 2.88 2.57 1wryA11 ASN 96 HB3 -0.00 -0.16 0.06 -0.04 2.79 2.64 1wryA11 ASN 96 HD21 -0.05 0.07 -0.07 -0.04 7.03 6.93 1wryA11 ASN 96 HD22 -0.05 -0.05 0.02 -0.04 7.74 7.62 1wryA11 ALA 97 H -0.09 1.04 0.05 -0.55 8.40 8.86 1wryA11 ALA 97 HA 0.06 0.13 0.75 -0.75 4.34 4.53 1wryA11 ALA 97 HB3 0.00 0.03 -0.03 -0.04 1.41 1.37 1wryA11 VAL 98 H -0.08 0.19 -0.04 -0.55 8.24 7.77 1wryA11 VAL 98 HA 0.10 0.05 0.19 -0.75 4.13 3.72 1wryA11 VAL 98 HB -0.14 -0.01 0.01 -0.04 2.12 1.93 1wryA11 VAL 98 HG13 0.03 -0.01 -0.28 -0.04 0.97 0.67 1wryA11 VAL 98 HG23 -0.42 -0.01 -0.19 -0.04 0.95 0.29 1wryA11 TYR 99 H -0.05 0.11 -0.31 -0.55 8.29 7.50 1wryA11 TYR 99 HA 0.11 0.05 0.16 -0.75 4.56 4.13 1wryA11 TYR 99 HB2 0.06 -0.04 -0.17 -0.04 3.06 2.87 1wryA11 TYR 99 HB3 0.05 0.10 -0.55 -0.04 2.98 2.55 1wryA11 TYR 99 HD2 0.07 -0.04 -0.10 -0.04 7.15 7.03 1wryA11 TYR 99 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.82 1wryA11 ALA 100 H 0.18 0.15 -0.45 -0.55 8.40 7.74 1wryA11 ALA 100 HA 0.10 0.13 0.41 -0.75 4.34 4.22 1wryA11 ALA 100 HB3 0.09 0.05 0.08 -0.04 1.41 1.59 1wryA11 PHE 101 H 0.22 0.50 -0.12 -0.55 8.34 8.39 1wryA11 PHE 101 HA -0.00 0.05 0.40 -0.75 4.62 4.32 1wryA11 PHE 101 HB2 -0.03 -0.06 0.01 -0.04 3.15 3.03 1wryA11 PHE 101 HB3 -0.03 0.09 0.10 -0.04 3.06 3.19 1wryA11 PHE 101 HD2 -0.02 0.03 -0.10 -0.04 7.28 7.15 1wryA11 PHE 101 HE2 -0.03 0.11 -0.47 -0.04 7.38 6.94 1wryA11 PHE 101 HZ -0.12 -0.19 -0.31 -0.04 7.32 6.66 1wryA11 LEU 102 H 0.06 0.30 -0.74 -0.55 8.37 7.44 1wryA11 LEU 102 HA -0.32 0.11 0.76 -0.75 4.35 4.15 1wryA11 LEU 102 HB2 0.10 -0.00 -0.05 -0.04 1.64 1.65 1wryA11 LEU 102 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 1wryA11 LEU 102 HG 0.02 0.14 -0.37 -0.04 1.64 1.39 1wryA11 LEU 102 HD13 0.20 -0.04 -0.24 -0.04 0.93 0.82 1wryA11 LEU 102 HD23 -0.28 0.00 -0.20 -0.04 0.89 0.38 1wryA11 GLY 103 H 0.02 0.35 -0.27 -0.55 8.43 7.98 1wryA11 GLY 103 HA2 0.03 0.04 0.34 -0.51 4.01 3.92 1wryA11 GLY 103 HA3 0.01 -0.04 0.38 -0.51 4.01 3.85 1wryA11 LEU 104 H 0.11 0.45 -0.30 -0.55 8.37 8.07 1wryA11 LEU 104 HA 0.05 0.17 0.61 -0.75 4.35 4.42 1wryA11 LEU 104 HB2 0.32 -0.12 -0.04 -0.04 1.64 1.76 1wryA11 LEU 104 HB3 0.10 -0.04 0.13 -0.04 1.64 1.79 1wryA11 LEU 104 HG 0.12 -0.02 -0.23 -0.04 1.64 1.47 1wryA11 LEU 104 HD13 0.23 -0.04 -0.06 -0.04 0.93 1.02 1wryA11 LEU 104 HD23 0.08 0.05 -0.07 -0.04 0.89 0.91 1wryA11 THR 105 H -0.08 0.18 0.12 -0.55 8.28 7.96 1wryA11 THR 105 HA -0.07 0.17 0.86 -0.75 4.39 4.59 1wryA11 THR 105 HB -0.09 -0.01 0.04 -0.04 4.32 4.22 1wryA11 THR 105 HG23 -0.06 -0.01 0.01 -0.04 1.22 1.11 1wryA11 ALA 106 H -0.12 0.15 0.07 -0.55 8.40 7.96 1wryA11 ALA 106 HA -0.80 0.15 0.68 -0.75 4.34 3.61 1wryA11 ALA 106 HB3 0.04 -0.02 -0.06 -0.04 1.41 1.33 1wryA11 PRO 107 HA -0.08 0.20 0.49 -0.51 4.44 4.55 1wryA11 PRO 107 HB2 -0.01 0.05 -0.17 -0.04 2.28 2.10 1wryA11 PRO 107 HB3 -0.05 0.08 0.03 -0.04 2.02 2.05 1wryA11 PRO 107 HG2 0.05 -0.05 -0.01 -0.04 2.03 1.97 1wryA11 PRO 107 HG3 0.02 0.12 0.04 -0.04 2.03 2.17 1wryA11 PRO 107 HD2 0.04 -0.07 0.17 -0.04 3.68 3.77 1wryA11 PRO 107 HD3 -0.40 0.21 0.22 -0.04 3.65 3.64 1wryA11 PRO 108 HA -0.01 0.07 0.50 -0.51 4.44 4.49 1wryA11 PRO 108 HB2 -0.01 0.02 0.20 -0.04 2.28 2.46 1wryA11 PRO 108 HB3 -0.01 0.11 0.11 -0.04 2.02 2.18 1wryA11 PRO 108 HG2 -0.01 0.01 0.12 -0.04 2.03 2.11 1wryA11 PRO 108 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 1wryA11 PRO 108 HD2 -0.03 0.08 0.11 -0.04 3.68 3.80 1wryA11 PRO 108 HD3 -0.04 0.17 0.21 -0.04 3.65 3.94 1wryA11 GLY 109 H 0.00 0.25 0.21 -0.55 8.43 8.35 1wryA11 GLY 109 HA2 0.01 0.07 0.26 -0.51 4.01 3.83 1wryA11 GLY 109 HA3 0.00 0.16 0.74 -0.51 4.01 4.41 1wryA11 SER 110 H 0.02 0.18 0.27 -0.55 8.46 8.38 1wryA11 SER 110 HA 0.03 0.24 0.74 -0.75 4.49 4.74 1wryA11 SER 110 HB2 0.05 0.11 -0.11 -0.04 3.95 3.96 1wryA11 SER 110 HB3 0.09 -0.18 0.06 -0.04 3.93 3.85 1wryA11 LYS 111 H 0.03 0.24 0.19 -0.55 8.42 8.33 1wryA11 LYS 111 HA 0.01 0.09 0.44 -0.75 4.32 4.11 1wryA11 LYS 111 HB2 0.02 -0.03 0.21 -0.04 1.87 2.04 1wryA11 LYS 111 HB3 0.00 0.12 0.04 -0.04 1.79 1.92 1wryA11 LYS 111 HG2 0.00 -0.02 0.10 -0.04 1.46 1.50 1wryA11 LYS 111 HG3 -0.01 0.04 0.07 -0.04 1.46 1.53 1wryA11 LYS 111 HD2 -0.01 0.07 0.03 -0.04 1.69 1.74 1wryA11 LYS 111 HD3 -0.00 -0.07 0.11 -0.04 1.68 1.67 1wryA11 LYS 111 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1wryA11 LYS 111 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1wryA11 GLU 112 H 0.08 0.03 -0.17 -0.55 8.60 8.00 1wryA11 GLU 112 HA 0.06 0.44 0.47 -0.75 4.29 4.51 1wryA11 GLU 112 HB2 0.22 -0.07 0.06 -0.04 2.09 2.26 1wryA11 GLU 112 HB3 0.20 0.00 -0.03 -0.04 1.99 2.13 1wryA11 GLU 112 HG2 0.28 -0.16 -0.15 -0.04 2.34 2.27 1wryA11 GLU 112 HG3 0.09 0.23 -0.07 -0.04 2.34 2.55 1wryA11 ALA 113 H 0.05 0.18 -0.31 -0.55 8.40 7.76 1wryA11 ALA 113 HA 0.02 0.05 0.65 -0.75 4.34 4.31 1wryA11 ALA 113 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 1wryA11 GLU 114 H 0.02 0.53 0.13 -0.55 8.60 8.73 1wryA11 GLU 114 HA 0.01 0.36 0.46 -0.75 4.29 4.36 1wryA11 GLU 114 HB2 0.01 -0.10 0.18 -0.04 2.09 2.13 1wryA11 GLU 114 HB3 0.00 -0.02 -0.04 -0.04 1.99 1.89 1wryA11 GLU 114 HG2 0.01 0.03 -0.08 -0.04 2.34 2.26 1wryA11 GLU 114 HG3 0.01 -0.19 -0.39 -0.04 2.34 1.73 1wryA11 VAL 115 H 0.01 0.83 0.17 -0.55 8.24 8.70 1wryA11 VAL 115 HA -0.00 -0.06 0.26 -0.75 4.13 3.57 1wryA11 VAL 115 HB -0.01 -0.05 0.05 -0.04 2.12 2.06 1wryA11 VAL 115 HG13 -0.01 -0.08 -0.03 -0.04 0.97 0.81 1wryA11 VAL 115 HG23 0.01 0.05 -0.04 -0.04 0.95 0.93 1wryA11 SER 116 H 0.01 0.04 -1.11 -0.55 8.46 6.86 1wryA11 SER 116 HA 0.01 -0.00 0.54 -0.75 4.49 4.28 1wryA11 SER 116 HB2 0.01 0.15 0.24 -0.04 3.95 4.31 1wryA11 SER 116 HB3 0.01 -0.14 0.05 -0.04 3.93 3.81 1wryA11 GLY 117 H 0.01 0.69 0.29 -0.55 8.43 8.86 1wryA11 GLY 117 HA2 0.00 0.07 0.75 -0.51 4.01 4.32 1wryA11 GLY 117 HA3 0.00 -0.06 0.28 -0.51 4.01 3.72 1wryA11 PRO 118 HA 0.00 0.12 0.55 -0.51 4.44 4.60 1wryA11 PRO 118 HB2 0.00 -0.01 0.00 -0.04 2.28 2.23 1wryA11 PRO 118 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1wryA11 PRO 118 HG2 0.00 -0.05 0.13 -0.04 2.03 2.07 1wryA11 PRO 118 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 1wryA11 PRO 118 HD2 0.00 -0.01 0.24 -0.04 3.68 3.88 1wryA11 PRO 118 HD3 0.00 0.22 0.22 -0.04 3.65 4.05 1wryA11 SER 119 H 0.00 0.03 0.04 -0.55 8.46 7.98 1wryA11 SER 119 HA 0.00 0.17 0.71 -0.75 4.49 4.61 1wryA11 SER 119 HB2 0.00 -0.10 0.18 -0.04 3.95 4.00 1wryA11 SER 119 HB3 -0.00 0.01 0.01 -0.04 3.93 3.91 1wryA11 SER 120 H 0.00 -0.02 0.06 -0.55 8.46 7.96 1wryA11 SER 120 HA -0.00 0.14 0.49 -0.75 4.49 4.37 1wryA11 SER 120 HB2 0.00 -0.06 0.10 -0.04 3.95 3.94 1wryA11 SER 120 HB3 0.00 0.04 -0.07 -0.04 3.93 3.86 1wryA11 GLY 121 H -0.00 0.22 0.03 -0.55 8.43 8.13 1wryA11 GLY 121 HA2 0.00 0.04 0.14 -0.51 4.01 3.68 1wryA11 GLY 121 HA3 0.00 0.38 0.55 -0.51 4.01 4.43