============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 8 1.000 78.246 -13.817 -28.930 -99.200 -91.000 HIS 12 0.900 68.719 -14.321 -25.778 -99.200 -91.000 TYR 16 0.840 82.396 -17.132 -24.547 -99.200 -91.000 HIS 39 0.900 92.575 -7.206 -35.158 -99.200 -91.000 PHE 62 1.000 77.849 -21.612 -28.781 -99.200 -91.000 PHE 63 1.000 73.637 -18.668 -38.401 -99.200 -91.000 PHE 68 1.000 77.095 -1.782 -36.104 -99.200 -91.000 PHE 85 1.000 72.170 -23.457 -34.530 -99.200 -91.000 PHE 90 1.000 68.269 -24.183 -29.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wpdH1 SER 7 HA 0.00 -0.10 0.22 -0.75 4.49 3.86 2wpdH1 SER 7 HB2 0.00 0.10 -0.05 -0.04 3.95 3.96 2wpdH1 SER 7 HB3 0.00 -0.05 0.05 -0.04 3.93 3.89 2wpdH1 SER 8 H -0.00 0.10 0.11 -0.55 8.46 8.12 2wpdH1 SER 8 HA -0.00 0.16 0.98 -0.75 4.49 4.87 2wpdH1 SER 8 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.92 2wpdH1 SER 8 HB3 -0.00 0.02 0.00 -0.04 3.93 3.91 2wpdH1 GLY 9 H -0.00 0.05 0.14 -0.55 8.43 8.07 2wpdH1 GLY 9 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.85 2wpdH1 GLY 9 HA3 -0.01 0.06 0.54 -0.51 4.01 4.09 2wpdH1 LEU 10 H -0.01 0.17 0.21 -0.55 8.37 8.20 2wpdH1 LEU 10 HA -0.00 0.43 0.92 -0.75 4.35 4.93 2wpdH1 LEU 10 HB2 0.00 0.31 -0.03 -0.04 1.64 1.89 2wpdH1 LEU 10 HB3 -0.01 -0.10 -0.02 -0.04 1.64 1.47 2wpdH1 LEU 10 HG -0.00 0.25 -0.58 -0.04 1.64 1.27 2wpdH1 LEU 10 HD13 -0.00 0.02 -0.14 -0.04 0.93 0.77 2wpdH1 LEU 10 HD23 -0.02 -0.26 -0.44 -0.04 0.89 0.14 2wpdH1 LYS 11 H -0.01 0.44 0.20 -0.55 8.42 8.50 2wpdH1 LYS 11 HA -0.02 0.12 0.26 -0.75 4.32 3.93 2wpdH1 LYS 11 HB2 -0.00 0.02 0.11 -0.04 1.87 1.96 2wpdH1 LYS 11 HB3 0.00 -0.12 -0.14 -0.04 1.79 1.49 2wpdH1 LYS 11 HG2 -0.00 0.01 -0.25 -0.04 1.46 1.18 2wpdH1 LYS 11 HG3 -0.00 0.09 -0.07 -0.04 1.46 1.44 2wpdH1 LYS 11 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.60 2wpdH1 LYS 11 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 2wpdH1 LYS 11 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2wpdH1 LYS 11 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 2wpdH1 LEU 12 H -0.03 0.82 0.33 -0.55 8.37 8.95 2wpdH1 LEU 12 HA 0.01 0.33 0.82 -0.75 4.35 4.76 2wpdH1 LEU 12 HB2 -0.06 0.03 -0.01 -0.04 1.64 1.56 2wpdH1 LEU 12 HB3 -0.11 0.05 0.12 -0.04 1.64 1.66 2wpdH1 LEU 12 HG 0.13 -0.17 -0.32 -0.04 1.64 1.25 2wpdH1 LEU 12 HD13 0.08 -0.00 -0.10 -0.04 0.93 0.87 2wpdH1 LEU 12 HD23 -0.16 0.00 -0.08 -0.04 0.89 0.60 2wpdH1 GLN 13 H 0.05 0.42 0.21 -0.55 8.47 8.60 2wpdH1 GLN 13 HA 0.10 0.20 0.76 -0.75 4.36 4.67 2wpdH1 GLN 13 HB2 0.01 0.00 0.23 -0.04 2.15 2.35 2wpdH1 GLN 13 HB3 0.02 0.04 0.11 -0.04 2.02 2.16 2wpdH1 GLN 13 HG2 0.03 -0.23 -0.07 -0.04 2.40 2.09 2wpdH1 GLN 13 HG3 0.02 0.08 -0.42 -0.04 2.39 2.02 2wpdH1 GLN 13 HE21 0.00 0.02 -0.07 -0.04 6.97 6.89 2wpdH1 GLN 13 HE22 0.01 -0.05 -0.09 -0.04 7.69 7.52 2wpdH1 PHE 14 H 0.30 0.11 -0.01 -0.55 8.34 8.18 2wpdH1 PHE 14 HA 0.02 0.33 0.94 -0.75 4.62 5.15 2wpdH1 PHE 14 HB2 0.13 -0.03 0.04 -0.04 3.15 3.25 2wpdH1 PHE 14 HB3 0.13 -0.18 0.24 -0.04 3.06 3.21 2wpdH1 PHE 14 HD2 -0.03 -0.08 -0.26 -0.04 7.28 6.87 2wpdH1 PHE 14 HE2 -0.03 -0.00 -0.20 -0.04 7.38 7.11 2wpdH1 PHE 14 HZ 0.01 0.01 -0.16 -0.04 7.32 7.13 2wpdH1 ALA 15 H -0.22 0.56 0.38 -0.55 8.40 8.58 2wpdH1 ALA 15 HA 0.01 -0.00 1.10 -0.75 4.34 4.70 2wpdH1 ALA 15 HB3 -0.04 0.03 -0.02 -0.04 1.41 1.33 2wpdH1 LEU 16 H -0.11 0.37 0.28 -0.55 8.37 8.36 2wpdH1 LEU 16 HA -0.16 0.31 0.93 -0.75 4.35 4.67 2wpdH1 LEU 16 HB2 -0.52 -0.12 0.20 -0.04 1.64 1.16 2wpdH1 LEU 16 HB3 -0.39 0.32 0.20 -0.04 1.64 1.73 2wpdH1 LEU 16 HG 0.01 -0.12 -0.44 -0.04 1.64 1.05 2wpdH1 LEU 16 HD13 0.04 -0.02 -0.19 -0.04 0.93 0.72 2wpdH1 LEU 16 HD23 -0.06 0.05 -0.37 -0.04 0.89 0.47 2wpdH1 PRO 17 HA -0.04 0.09 0.43 -0.51 4.44 4.41 2wpdH1 PRO 17 HB2 0.03 0.01 0.12 -0.04 2.28 2.39 2wpdH1 PRO 17 HB3 -0.01 0.02 0.16 -0.04 2.02 2.15 2wpdH1 PRO 17 HG2 0.05 0.02 0.07 -0.04 2.03 2.12 2wpdH1 PRO 17 HG3 0.01 -0.02 0.17 -0.04 2.03 2.15 2wpdH1 PRO 17 HD2 -0.12 0.32 0.45 -0.04 3.68 4.29 2wpdH1 PRO 17 HD3 -0.07 0.28 0.38 -0.04 3.65 4.20 2wpdH1 HIS 18 H -0.34 -0.14 -0.68 -0.55 8.41 6.70 2wpdH1 HIS 18 HA 0.01 0.19 0.81 -0.75 4.63 4.88 2wpdH1 HIS 18 HB2 0.01 -0.01 0.05 -0.04 3.26 3.28 2wpdH1 HIS 18 HB3 0.02 0.03 -0.15 -0.04 3.20 3.04 2wpdH1 HIS 18 HD2 0.03 0.01 -0.06 -0.04 6.97 6.90 2wpdH1 HIS 18 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.63 2wpdH1 GLU 19 H -0.39 0.02 0.01 -0.55 8.60 7.70 2wpdH1 GLU 19 HA 0.02 0.14 0.69 -0.75 4.29 4.38 2wpdH1 GLU 19 HB2 0.32 0.09 -0.27 -0.04 2.09 2.19 2wpdH1 GLU 19 HB3 0.06 -0.06 -0.07 -0.04 1.99 1.87 2wpdH1 GLU 19 HG2 0.04 -0.03 -0.10 -0.04 2.34 2.21 2wpdH1 GLU 19 HG3 -0.02 0.02 -0.32 -0.04 2.34 1.98 2wpdH1 THR 20 H -0.03 0.23 0.13 -0.55 8.28 8.06 2wpdH1 THR 20 HA -0.03 0.05 1.14 -0.75 4.39 4.80 2wpdH1 THR 20 HB -0.01 0.09 -0.07 -0.04 4.32 4.29 2wpdH1 THR 20 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.05 2wpdH1 LEU 21 H 0.01 0.44 0.30 -0.55 8.37 8.57 2wpdH1 LEU 21 HA -0.25 0.13 0.73 -0.75 4.35 4.20 2wpdH1 LEU 21 HB2 -0.29 0.03 0.21 -0.04 1.64 1.54 2wpdH1 LEU 21 HB3 -0.85 -0.03 -0.00 -0.04 1.64 0.71 2wpdH1 LEU 21 HG -0.14 -0.00 -0.16 -0.04 1.64 1.30 2wpdH1 LEU 21 HD13 -0.73 -0.01 -0.11 -0.04 0.93 0.04 2wpdH1 LEU 21 HD23 -0.30 0.01 -0.13 -0.04 0.89 0.42 2wpdH1 TYR 22 H 0.01 0.27 0.28 -0.55 8.29 8.30 2wpdH1 TYR 22 HA -0.02 0.21 0.90 -0.75 4.56 4.90 2wpdH1 TYR 22 HB2 0.06 -0.27 0.06 -0.04 3.06 2.86 2wpdH1 TYR 22 HB3 0.00 0.08 0.02 -0.04 2.98 3.05 2wpdH1 TYR 22 HD2 -0.07 -0.00 -0.01 -0.04 7.15 7.02 2wpdH1 TYR 22 HE2 -0.18 0.00 -0.05 -0.04 6.85 6.58 2wpdH1 SER 23 H 0.13 0.19 0.04 -0.55 8.46 8.27 2wpdH1 SER 23 HA 0.06 0.05 0.72 -0.75 4.49 4.57 2wpdH1 SER 23 HB2 0.03 0.01 0.03 -0.04 3.95 3.98 2wpdH1 SER 23 HB3 0.02 0.01 -0.02 -0.04 3.93 3.90 2wpdH1 GLY 24 H 0.04 0.26 -0.00 -0.55 8.43 8.17 2wpdH1 GLY 24 HA2 0.02 0.01 0.20 -0.51 4.01 3.73 2wpdH1 GLY 24 HA3 0.02 0.09 0.49 -0.51 4.01 4.09 2wpdH1 SER 25 H 0.03 0.29 -0.02 -0.55 8.46 8.22 2wpdH1 SER 25 HA 0.01 0.19 0.85 -0.75 4.49 4.79 2wpdH1 SER 25 HB2 0.09 -0.00 -0.02 -0.04 3.95 3.97 2wpdH1 SER 25 HB3 0.01 -0.06 0.08 -0.04 3.93 3.92 2wpdH1 GLU 26 H -0.02 0.14 0.16 -0.55 8.60 8.33 2wpdH1 GLU 26 HA -0.03 0.24 0.40 -0.75 4.29 4.14 2wpdH1 GLU 26 HB2 -0.02 -0.05 0.12 -0.04 2.09 2.10 2wpdH1 GLU 26 HB3 -0.02 -0.00 -0.02 -0.04 1.99 1.90 2wpdH1 GLU 26 HG2 -0.01 0.06 -0.13 -0.04 2.34 2.22 2wpdH1 GLU 26 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 2wpdH1 VAL 27 H -0.05 0.52 0.37 -0.55 8.24 8.53 2wpdH1 VAL 27 HA -0.09 0.17 1.02 -0.75 4.13 4.48 2wpdH1 VAL 27 HB -0.17 -0.00 -0.11 -0.04 2.12 1.80 2wpdH1 VAL 27 HG13 -0.06 0.06 -0.14 -0.04 0.97 0.79 2wpdH1 VAL 27 HG23 -0.11 -0.03 0.03 -0.04 0.95 0.80 2wpdH1 THR 28 H -0.05 0.35 0.23 -0.55 8.28 8.26 2wpdH1 THR 28 HA -0.02 0.07 0.67 -0.75 4.39 4.35 2wpdH1 THR 28 HB -0.01 0.01 -0.02 -0.04 4.32 4.25 2wpdH1 THR 28 HG23 -0.02 -0.00 -0.02 -0.04 1.22 1.14 2wpdH1 GLN 29 H -0.03 0.26 0.17 -0.55 8.47 8.32 2wpdH1 GLN 29 HA -0.01 0.39 0.79 -0.75 4.36 4.78 2wpdH1 GLN 29 HB2 0.00 0.05 -0.17 -0.04 2.15 2.00 2wpdH1 GLN 29 HB3 -0.01 -0.09 -0.04 -0.04 2.02 1.84 2wpdH1 GLN 29 HG2 0.00 -0.02 -0.20 -0.04 2.40 2.14 2wpdH1 GLN 29 HG3 0.01 0.13 0.11 -0.04 2.39 2.60 2wpdH1 GLN 29 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.85 2wpdH1 GLN 29 HE22 0.01 0.01 -0.14 -0.04 7.69 7.53 2wpdH1 VAL 30 H -0.00 0.42 0.32 -0.55 8.24 8.43 2wpdH1 VAL 30 HA -0.00 0.35 1.00 -0.75 4.13 4.73 2wpdH1 VAL 30 HB 0.01 -0.02 -0.07 -0.04 2.12 2.00 2wpdH1 VAL 30 HG13 -0.04 -0.02 -0.23 -0.04 0.97 0.64 2wpdH1 VAL 30 HG23 -0.02 0.00 -0.12 -0.04 0.95 0.77 2wpdH1 ASN 31 H 0.02 0.31 0.21 -0.55 8.53 8.51 2wpdH1 ASN 31 HA 0.01 0.33 1.12 -0.75 4.76 5.47 2wpdH1 ASN 31 HB2 0.01 -0.03 0.21 -0.04 2.88 3.03 2wpdH1 ASN 31 HB3 0.01 0.04 0.04 -0.04 2.79 2.84 2wpdH1 ASN 31 HD21 0.01 -0.05 -0.11 -0.04 7.03 6.84 2wpdH1 ASN 31 HD22 0.01 0.17 0.08 -0.04 7.74 7.96 2wpdH1 LEU 32 H 0.01 0.37 0.10 -0.55 8.37 8.30 2wpdH1 LEU 32 HA 0.01 0.29 0.96 -0.75 4.35 4.86 2wpdH1 LEU 32 HB2 0.02 0.08 -0.14 -0.04 1.64 1.56 2wpdH1 LEU 32 HB3 0.06 -0.04 -0.13 -0.04 1.64 1.49 2wpdH1 LEU 32 HG 0.01 -0.06 -0.21 -0.04 1.64 1.34 2wpdH1 LEU 32 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.78 2wpdH1 LEU 32 HD23 0.04 -0.01 -0.19 -0.04 0.89 0.69 2wpdH1 PRO 33 HA -0.01 -0.06 0.43 -0.51 4.44 4.29 2wpdH1 PRO 33 HB2 -0.04 0.09 0.01 -0.04 2.28 2.30 2wpdH1 PRO 33 HB3 -0.03 0.05 -0.00 -0.04 2.02 2.01 2wpdH1 PRO 33 HG2 -0.09 -0.26 0.16 -0.04 2.03 1.80 2wpdH1 PRO 33 HG3 -0.04 0.09 0.10 -0.04 2.03 2.14 2wpdH1 PRO 33 HD2 -0.03 0.01 0.02 -0.04 3.68 3.64 2wpdH1 PRO 33 HD3 -0.02 0.51 0.16 -0.04 3.65 4.26 2wpdH1 ALA 34 H 0.00 0.24 -0.05 -0.55 8.40 8.04 2wpdH1 ALA 34 HA 0.00 0.25 0.92 -0.75 4.34 4.75 2wpdH1 ALA 34 HB3 0.02 0.06 0.04 -0.04 1.41 1.49 2wpdH1 LYS 35 H 0.02 0.43 0.24 -0.55 8.42 8.55 2wpdH1 LYS 35 HA 0.01 0.08 0.34 -0.75 4.32 3.98 2wpdH1 LYS 35 HB2 0.02 0.06 0.14 -0.04 1.87 2.04 2wpdH1 LYS 35 HB3 0.03 -0.12 0.20 -0.04 1.79 1.85 2wpdH1 LYS 35 HG2 0.02 -0.02 -0.00 -0.04 1.46 1.42 2wpdH1 LYS 35 HG3 0.02 0.03 -0.23 -0.04 1.46 1.24 2wpdH1 LYS 35 HD2 0.01 0.03 0.05 -0.04 1.69 1.73 2wpdH1 LYS 35 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 2wpdH1 LYS 35 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2wpdH1 LYS 35 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2wpdH1 SER 36 H 0.02 0.02 -0.05 -0.55 8.46 7.91 2wpdH1 SER 36 HA 0.02 0.06 0.44 -0.75 4.49 4.25 2wpdH1 SER 36 HB2 0.02 0.03 0.01 -0.04 3.95 3.97 2wpdH1 SER 36 HB3 0.02 -0.03 0.09 -0.04 3.93 3.97 2wpdH1 GLY 37 H 0.01 0.04 -0.52 -0.55 8.43 7.42 2wpdH1 GLY 37 HA2 0.01 0.07 0.25 -0.51 4.01 3.83 2wpdH1 GLY 37 HA3 0.01 0.12 0.56 -0.51 4.01 4.19 2wpdH1 ARG 38 H 0.01 0.13 0.12 -0.55 8.46 8.17 2wpdH1 ARG 38 HA 0.01 -0.08 0.43 -0.75 4.34 3.95 2wpdH1 ARG 38 HB2 0.00 0.00 0.11 -0.04 1.90 1.97 2wpdH1 ARG 38 HB3 0.01 -0.00 0.06 -0.04 1.80 1.83 2wpdH1 ARG 38 HG2 0.01 0.09 -0.28 -0.04 1.67 1.45 2wpdH1 ARG 38 HG3 0.00 -0.02 -0.09 -0.04 1.67 1.52 2wpdH1 ARG 38 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.14 2wpdH1 ARG 38 HD3 0.01 -0.02 -0.10 -0.04 3.22 3.07 2wpdH1 ILE 39 H 0.01 0.28 0.17 -0.55 8.25 8.16 2wpdH1 ILE 39 HA 0.03 0.18 0.93 -0.75 4.18 4.56 2wpdH1 ILE 39 HB 0.01 0.05 0.03 -0.04 1.89 1.94 2wpdH1 ILE 39 HG12 0.02 0.18 -0.12 -0.04 1.49 1.52 2wpdH1 ILE 39 HG13 0.02 -0.09 -0.07 -0.04 1.21 1.03 2wpdH1 ILE 39 HG23 0.03 0.01 -0.04 -0.04 0.93 0.88 2wpdH1 ILE 39 HD13 0.04 0.04 -0.19 -0.04 0.88 0.73 2wpdH1 GLY 40 H 0.06 0.23 0.21 -0.55 8.43 8.38 2wpdH1 GLY 40 HA2 0.02 0.35 1.01 -0.51 4.01 4.88 2wpdH1 GLY 40 HA3 0.04 -0.01 0.33 -0.51 4.01 3.85 2wpdH1 VAL 41 H 0.01 0.39 0.34 -0.55 8.24 8.43 2wpdH1 VAL 41 HA 0.17 0.15 0.80 -0.75 4.13 4.50 2wpdH1 VAL 41 HB -0.06 -0.07 -0.04 -0.04 2.12 1.91 2wpdH1 VAL 41 HG13 -0.12 0.06 -0.09 -0.04 0.97 0.78 2wpdH1 VAL 41 HG23 -0.30 -0.00 -0.32 -0.04 0.95 0.29 2wpdH1 LEU 42 H 0.14 0.17 -0.03 -0.55 8.37 8.10 2wpdH1 LEU 42 HA 0.02 0.37 0.87 -0.75 4.35 4.85 2wpdH1 LEU 42 HB2 0.05 0.04 -0.00 -0.04 1.64 1.68 2wpdH1 LEU 42 HB3 0.02 -0.15 0.24 -0.04 1.64 1.71 2wpdH1 LEU 42 HG 0.05 -0.10 -0.38 -0.04 1.64 1.18 2wpdH1 LEU 42 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 2wpdH1 LEU 42 HD23 0.01 0.04 0.07 -0.04 0.89 0.98 2wpdH1 ALA 43 H 0.02 0.11 0.14 -0.55 8.40 8.11 2wpdH1 ALA 43 HA 0.01 0.04 0.22 -0.75 4.34 3.86 2wpdH1 ALA 43 HB3 0.01 -0.02 0.17 -0.04 1.41 1.52 2wpdH1 ASN 44 H 0.02 0.05 0.03 -0.55 8.53 8.08 2wpdH1 ASN 44 HA 0.03 0.22 0.84 -0.75 4.76 5.10 2wpdH1 ASN 44 HB2 0.01 -0.07 0.13 -0.04 2.88 2.91 2wpdH1 ASN 44 HB3 0.01 0.03 -0.01 -0.04 2.79 2.79 2wpdH1 ASN 44 HD21 0.00 0.07 0.03 -0.04 7.03 7.10 2wpdH1 ASN 44 HD22 0.00 -0.07 0.06 -0.04 7.74 7.70 2wpdH1 HIS 45 H 0.10 0.33 0.12 -0.55 8.41 8.41 2wpdH1 HIS 45 HA -0.00 0.10 0.79 -0.75 4.63 4.76 2wpdH1 HIS 45 HB2 -0.00 -0.09 -0.27 -0.04 3.26 2.86 2wpdH1 HIS 45 HB3 -0.00 0.02 -0.07 -0.04 3.20 3.10 2wpdH1 HIS 45 HD2 0.00 -0.09 0.14 -0.04 6.97 6.97 2wpdH1 HIS 45 HE1 0.00 -0.03 0.01 -0.04 7.75 7.69 2wpdH1 VAL 46 H -0.37 0.09 0.09 -0.55 8.24 7.50 2wpdH1 VAL 46 HA 0.03 0.11 0.43 -0.75 4.13 3.95 2wpdH1 VAL 46 HB -0.09 -0.05 0.07 -0.04 2.12 2.02 2wpdH1 VAL 46 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 2wpdH1 VAL 46 HG23 -0.07 -0.00 0.03 -0.04 0.95 0.86 2wpdH1 PRO 47 HA 0.05 0.24 0.46 -0.51 4.44 4.68 2wpdH1 PRO 47 HB2 0.02 -0.05 0.11 -0.04 2.28 2.32 2wpdH1 PRO 47 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2wpdH1 PRO 47 HG2 0.02 -0.02 0.16 -0.04 2.03 2.16 2wpdH1 PRO 47 HG3 0.01 0.01 0.14 -0.04 2.03 2.15 2wpdH1 PRO 47 HD2 0.03 0.01 0.25 -0.04 3.68 3.92 2wpdH1 PRO 47 HD3 0.04 0.21 0.23 -0.04 3.65 4.08 2wpdH1 THR 48 H 0.03 0.16 0.34 -0.55 8.28 8.27 2wpdH1 THR 48 HA 0.03 0.17 0.95 -0.75 4.39 4.78 2wpdH1 THR 48 HB 0.04 -0.03 0.05 -0.04 4.32 4.34 2wpdH1 THR 48 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 2wpdH1 VAL 49 H 0.01 0.20 0.11 -0.55 8.24 8.01 2wpdH1 VAL 49 HA -0.01 0.35 1.20 -0.75 4.13 4.91 2wpdH1 VAL 49 HB -0.04 -0.02 0.20 -0.04 2.12 2.22 2wpdH1 VAL 49 HG13 -0.12 -0.01 -0.12 -0.04 0.97 0.68 2wpdH1 VAL 49 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.73 2wpdH1 GLU 50 H 0.04 0.54 0.27 -0.55 8.60 8.91 2wpdH1 GLU 50 HA 0.08 0.18 1.04 -0.75 4.29 4.83 2wpdH1 GLU 50 HB2 0.04 0.05 0.00 -0.04 2.09 2.14 2wpdH1 GLU 50 HB3 0.05 -0.07 0.07 -0.04 1.99 2.00 2wpdH1 GLU 50 HG2 0.04 0.06 -0.09 -0.04 2.34 2.30 2wpdH1 GLU 50 HG3 0.03 -0.06 -0.32 -0.04 2.34 1.95 2wpdH1 GLN 51 H 0.13 0.10 0.23 -0.55 8.47 8.39 2wpdH1 GLN 51 HA 0.24 0.14 0.90 -0.75 4.36 4.89 2wpdH1 GLN 51 HB2 -0.12 0.16 0.10 -0.04 2.15 2.24 2wpdH1 GLN 51 HB3 0.36 0.00 0.14 -0.04 2.02 2.48 2wpdH1 GLN 51 HG2 0.09 -0.10 0.23 -0.04 2.40 2.58 2wpdH1 GLN 51 HG3 0.02 -0.06 0.08 -0.04 2.39 2.40 2wpdH1 GLN 51 HE21 0.02 0.02 0.00 -0.04 6.97 6.97 2wpdH1 GLN 51 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2wpdH1 LEU 52 H -0.11 0.55 0.23 -0.55 8.37 8.50 2wpdH1 LEU 52 HA -0.02 0.23 0.72 -0.75 4.35 4.53 2wpdH1 LEU 52 HB2 -0.08 -0.22 -0.12 -0.04 1.64 1.18 2wpdH1 LEU 52 HB3 -0.03 0.09 -0.12 -0.04 1.64 1.54 2wpdH1 LEU 52 HG 0.01 -0.10 -0.40 -0.04 1.64 1.11 2wpdH1 LEU 52 HD13 -0.02 0.00 -0.24 -0.04 0.93 0.62 2wpdH1 LEU 52 HD23 0.01 -0.00 -0.28 -0.04 0.89 0.58 2wpdH1 LEU 53 H -0.03 0.32 0.02 -0.55 8.37 8.14 2wpdH1 LEU 53 HA -0.04 0.19 0.82 -0.75 4.35 4.56 2wpdH1 LEU 53 HB2 -0.02 -0.02 -0.21 -0.04 1.64 1.35 2wpdH1 LEU 53 HB3 -0.01 0.07 -0.05 -0.04 1.64 1.60 2wpdH1 LEU 53 HG -0.02 -0.06 -0.30 -0.04 1.64 1.22 2wpdH1 LEU 53 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.79 2wpdH1 LEU 53 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.73 2wpdH1 PRO 54 HA 0.03 0.15 0.23 -0.51 4.44 4.34 2wpdH1 PRO 54 HB2 0.08 -0.07 0.24 -0.04 2.28 2.49 2wpdH1 PRO 54 HB3 0.14 0.03 0.20 -0.04 2.02 2.36 2wpdH1 PRO 54 HG2 0.03 -0.04 0.15 -0.04 2.03 2.13 2wpdH1 PRO 54 HG3 0.03 0.20 0.23 -0.04 2.03 2.46 2wpdH1 PRO 54 HD2 0.00 0.04 0.17 -0.04 3.68 3.85 2wpdH1 PRO 54 HD3 -0.02 0.12 0.27 -0.04 3.65 3.98 2wpdH1 GLY 55 H -0.19 0.13 0.18 -0.55 8.43 8.00 2wpdH1 GLY 55 HA2 -0.26 0.15 0.78 -0.51 4.01 4.17 2wpdH1 GLY 55 HA3 -0.17 -0.06 0.32 -0.51 4.01 3.60 2wpdH1 VAL 56 H -0.16 0.20 0.19 -0.55 8.24 7.92 2wpdH1 VAL 56 HA -0.28 0.06 1.17 -0.75 4.13 4.32 2wpdH1 VAL 56 HB -0.01 0.10 -0.06 -0.04 2.12 2.11 2wpdH1 VAL 56 HG13 -0.09 -0.01 -0.19 -0.04 0.97 0.64 2wpdH1 VAL 56 HG23 -0.04 -0.01 0.04 -0.04 0.95 0.89 2wpdH1 VAL 57 H 0.03 0.49 0.39 -0.55 8.24 8.60 2wpdH1 VAL 57 HA 0.03 0.55 1.13 -0.75 4.13 5.08 2wpdH1 VAL 57 HB 0.13 -0.00 0.04 -0.04 2.12 2.24 2wpdH1 VAL 57 HG13 0.12 -0.03 -0.19 -0.04 0.97 0.83 2wpdH1 VAL 57 HG23 0.10 -0.03 -0.11 -0.04 0.95 0.88 2wpdH1 GLU 58 H 0.04 0.22 0.23 -0.55 8.60 8.54 2wpdH1 GLU 58 HA 0.07 0.12 0.99 -0.75 4.29 4.71 2wpdH1 GLU 58 HB2 0.02 0.06 -0.16 -0.04 2.09 1.97 2wpdH1 GLU 58 HB3 0.02 -0.06 0.08 -0.04 1.99 1.99 2wpdH1 GLU 58 HG2 0.02 -0.06 -0.48 -0.04 2.34 1.78 2wpdH1 GLU 58 HG3 0.02 0.18 -0.34 -0.04 2.34 2.16 2wpdH1 VAL 59 H 0.08 0.30 0.21 -0.55 8.24 8.28 2wpdH1 VAL 59 HA -0.03 0.10 0.91 -0.75 4.13 4.36 2wpdH1 VAL 59 HB 0.02 -0.02 0.16 -0.04 2.12 2.24 2wpdH1 VAL 59 HG13 -0.32 0.01 -0.10 -0.04 0.97 0.51 2wpdH1 VAL 59 HG23 -0.02 -0.02 -0.05 -0.04 0.95 0.82 2wpdH1 MET 60 H -0.03 0.78 0.48 -0.55 8.47 9.15 2wpdH1 MET 60 HA -0.01 0.10 0.88 -0.75 4.52 4.75 2wpdH1 MET 60 HB2 -0.01 0.02 -0.02 -0.04 2.15 2.11 2wpdH1 MET 60 HB3 -0.02 -0.11 0.19 -0.04 2.03 2.06 2wpdH1 MET 60 HG2 -0.01 0.01 -0.13 -0.04 2.63 2.46 2wpdH1 MET 60 HG3 -0.00 0.02 0.08 -0.04 2.56 2.62 2wpdH1 MET 60 HE3 0.00 0.00 -0.05 -0.04 2.10 2.01 2wpdH1 GLU 61 H -0.01 0.39 0.20 -0.55 8.60 8.63 2wpdH1 GLU 61 HA -0.03 0.01 0.72 -0.75 4.29 4.23 2wpdH1 GLU 61 HB2 -0.01 0.17 -0.06 -0.04 2.09 2.15 2wpdH1 GLU 61 HB3 -0.01 -0.13 0.14 -0.04 1.99 1.94 2wpdH1 GLU 61 HG2 -0.06 0.05 0.05 -0.04 2.34 2.34 2wpdH1 GLU 61 HG3 -0.04 -0.03 -0.55 -0.04 2.34 1.68 2wpdH1 GLY 62 H -0.01 0.11 0.15 -0.55 8.43 8.13 2wpdH1 GLY 62 HA2 -0.01 0.05 0.45 -0.51 4.01 3.99 2wpdH1 GLY 62 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.82 2wpdH1 SER 63 H -0.00 -0.04 -0.19 -0.55 8.46 7.67 2wpdH1 SER 63 HA 0.00 0.10 0.61 -0.75 4.49 4.44 2wpdH1 SER 63 HB2 0.01 0.05 -0.05 -0.04 3.95 3.92 2wpdH1 SER 63 HB3 0.00 -0.03 0.11 -0.04 3.93 3.98 2wpdH1 ASN 64 H 0.00 0.05 0.11 -0.55 8.53 8.14 2wpdH1 ASN 64 HA -0.00 0.03 0.42 -0.75 4.76 4.46 2wpdH1 ASN 64 HB2 -0.00 0.08 0.01 -0.04 2.88 2.93 2wpdH1 ASN 64 HB3 -0.00 -0.00 0.13 -0.04 2.79 2.88 2wpdH1 ASN 64 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.95 2wpdH1 ASN 64 HD22 0.01 0.06 -0.15 -0.04 7.74 7.61 2wpdH1 SER 65 H 0.00 0.09 0.22 -0.55 8.46 8.22 2wpdH1 SER 65 HA 0.02 0.09 0.80 -0.75 4.49 4.64 2wpdH1 SER 65 HB2 0.01 0.48 0.11 -0.04 3.95 4.50 2wpdH1 SER 65 HB3 0.00 -0.24 0.30 -0.04 3.93 3.95 2wpdH1 LYS 66 H 0.07 0.17 0.25 -0.55 8.42 8.35 2wpdH1 LYS 66 HA -0.02 0.12 0.73 -0.75 4.32 4.39 2wpdH1 LYS 66 HB2 0.28 -0.02 0.08 -0.04 1.87 2.17 2wpdH1 LYS 66 HB3 0.10 -0.03 0.03 -0.04 1.79 1.84 2wpdH1 LYS 66 HG2 0.02 0.01 -0.04 -0.04 1.46 1.41 2wpdH1 LYS 66 HG3 0.08 0.06 0.00 -0.04 1.46 1.56 2wpdH1 LYS 66 HD2 0.22 -0.00 -0.01 -0.04 1.69 1.85 2wpdH1 LYS 66 HD3 0.18 -0.03 -0.01 -0.04 1.68 1.78 2wpdH1 LYS 66 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2wpdH1 LYS 66 HE3 0.07 0.03 -0.01 -0.04 2.99 3.03 2wpdH1 LYS 67 H -0.20 0.17 0.17 -0.55 8.42 8.00 2wpdH1 LYS 67 HA 0.07 0.11 1.14 -0.75 4.32 4.89 2wpdH1 LYS 67 HB2 -0.02 -0.01 -0.16 -0.04 1.87 1.64 2wpdH1 LYS 67 HB3 -0.07 -0.04 0.10 -0.04 1.79 1.74 2wpdH1 LYS 67 HG2 0.01 0.04 -0.25 -0.04 1.46 1.21 2wpdH1 LYS 67 HG3 0.02 0.12 -0.13 -0.04 1.46 1.44 2wpdH1 LYS 67 HD2 0.00 -0.05 -0.11 -0.04 1.69 1.49 2wpdH1 LYS 67 HD3 0.00 -0.00 -0.08 -0.04 1.68 1.56 2wpdH1 LYS 67 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.85 2wpdH1 LYS 67 HE3 0.03 0.00 -0.14 -0.04 2.99 2.84 2wpdH1 PHE 68 H 0.23 0.35 0.27 -0.55 8.34 8.64 2wpdH1 PHE 68 HA -0.08 0.31 0.98 -0.75 4.62 5.07 2wpdH1 PHE 68 HB2 -0.13 -0.09 0.01 -0.04 3.15 2.90 2wpdH1 PHE 68 HB3 -0.04 0.02 0.04 -0.04 3.06 3.03 2wpdH1 PHE 68 HD2 -0.13 -0.01 -0.35 -0.04 7.28 6.75 2wpdH1 PHE 68 HE2 -0.12 -0.02 -0.11 -0.04 7.38 7.09 2wpdH1 PHE 68 HZ -0.12 0.01 -0.06 -0.04 7.32 7.11 2wpdH1 PHE 69 H 0.38 0.58 0.35 -0.55 8.34 9.09 2wpdH1 PHE 69 HA 0.19 0.06 0.94 -0.75 4.62 5.06 2wpdH1 PHE 69 HB2 0.55 0.07 0.11 -0.04 3.15 3.84 2wpdH1 PHE 69 HB3 0.63 -0.11 0.12 -0.04 3.06 3.66 2wpdH1 PHE 69 HD2 0.16 -0.11 -0.40 -0.04 7.28 6.89 2wpdH1 PHE 69 HE2 0.05 -0.04 -0.19 -0.04 7.38 7.16 2wpdH1 PHE 69 HZ 0.02 0.00 -0.11 -0.04 7.32 7.19 2wpdH1 ILE 70 H -0.27 0.45 0.29 -0.55 8.25 8.17 2wpdH1 ILE 70 HA 0.30 0.20 0.93 -0.75 4.18 4.85 2wpdH1 ILE 70 HB 0.20 -0.01 -0.11 -0.04 1.89 1.94 2wpdH1 ILE 70 HG12 0.07 -0.17 -0.17 -0.04 1.49 1.18 2wpdH1 ILE 70 HG13 0.17 0.03 0.01 -0.04 1.21 1.38 2wpdH1 ILE 70 HG23 -0.05 -0.00 -0.24 -0.04 0.93 0.59 2wpdH1 ILE 70 HD13 0.04 0.03 -0.23 -0.04 0.88 0.67 2wpdH1 SER 71 H 0.19 0.21 0.21 -0.55 8.46 8.52 2wpdH1 SER 71 HA 0.25 0.16 0.62 -0.75 4.49 4.77 2wpdH1 SER 71 HB2 0.09 0.04 0.10 -0.04 3.95 4.15 2wpdH1 SER 71 HB3 0.15 0.03 0.14 -0.04 3.93 4.21 2wpdH1 GLY 72 H 0.03 0.01 0.07 -0.55 8.43 8.00 2wpdH1 GLY 72 HA2 -0.04 0.03 -0.07 -0.51 4.01 3.43 2wpdH1 GLY 72 HA3 -0.04 0.23 0.65 -0.51 4.01 4.34 2wpdH1 GLY 73 H -0.16 0.50 0.20 -0.55 8.43 8.43 2wpdH1 GLY 73 HA2 -0.28 -0.01 0.37 -0.51 4.01 3.58 2wpdH1 GLY 73 HA3 -0.14 0.43 0.80 -0.51 4.01 4.59 2wpdH1 PHE 74 H -0.01 0.37 0.35 -0.55 8.34 8.50 2wpdH1 PHE 74 HA -0.03 0.09 1.09 -0.75 4.62 5.02 2wpdH1 PHE 74 HB2 -0.04 -0.02 0.08 -0.04 3.15 3.13 2wpdH1 PHE 74 HB3 -0.03 0.04 0.02 -0.04 3.06 3.05 2wpdH1 PHE 74 HD2 -0.02 0.03 -0.07 -0.04 7.28 7.18 2wpdH1 PHE 74 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.27 2wpdH1 PHE 74 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 2wpdH1 ALA 75 H 0.17 0.63 0.33 -0.55 8.40 8.99 2wpdH1 ALA 75 HA 0.02 0.34 0.92 -0.75 4.34 4.87 2wpdH1 ALA 75 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.31 2wpdH1 THR 76 H -0.00 0.40 0.28 -0.55 8.28 8.40 2wpdH1 THR 76 HA -0.02 0.36 1.15 -0.75 4.39 5.13 2wpdH1 THR 76 HB -0.02 -0.01 0.10 -0.04 4.32 4.35 2wpdH1 THR 76 HG23 -0.03 -0.00 -0.23 -0.04 1.22 0.92 2wpdH1 VAL 77 H -0.02 0.45 0.19 -0.55 8.24 8.31 2wpdH1 VAL 77 HA -0.03 0.13 0.83 -0.75 4.13 4.31 2wpdH1 VAL 77 HB -0.02 -0.16 0.18 -0.04 2.12 2.08 2wpdH1 VAL 77 HG13 -0.00 0.03 -0.27 -0.04 0.97 0.68 2wpdH1 VAL 77 HG23 -0.20 0.01 -0.11 -0.04 0.95 0.61 2wpdH1 GLN 78 H -0.01 0.84 0.19 -0.55 8.47 8.94 2wpdH1 GLN 78 HA -0.00 0.09 0.39 -0.75 4.36 4.09 2wpdH1 GLN 78 HB2 -0.00 -0.05 0.09 -0.04 2.15 2.14 2wpdH1 GLN 78 HB3 -0.00 -0.06 0.07 -0.04 2.02 1.99 2wpdH1 GLN 78 HG2 -0.01 0.25 0.11 -0.04 2.40 2.71 2wpdH1 GLN 78 HG3 -0.01 -0.03 0.01 -0.04 2.39 2.32 2wpdH1 GLN 78 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 2wpdH1 GLN 78 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 2wpdH1 PRO 79 HA 0.01 0.13 0.49 -0.51 4.44 4.56 2wpdH1 PRO 79 HB2 0.00 0.00 0.06 -0.04 2.28 2.31 2wpdH1 PRO 79 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 2wpdH1 PRO 79 HG2 -0.00 0.03 0.11 -0.04 2.03 2.12 2wpdH1 PRO 79 HG3 0.00 0.07 0.14 -0.04 2.03 2.21 2wpdH1 PRO 79 HD2 -0.00 0.07 0.22 -0.04 3.68 3.92 2wpdH1 PRO 79 HD3 -0.00 0.17 0.23 -0.04 3.65 4.01 2wpdH1 ASP 80 H 0.00 0.06 -0.31 -0.55 8.40 7.61 2wpdH1 ASP 80 HA 0.00 0.14 0.44 -0.75 4.63 4.47 2wpdH1 ASP 80 HB2 0.00 0.06 0.13 -0.04 2.71 2.85 2wpdH1 ASP 80 HB3 0.00 -0.02 0.05 -0.04 2.70 2.69 2wpdH1 SER 81 H 0.01 0.35 -0.83 -0.55 8.46 7.45 2wpdH1 SER 81 HA 0.02 0.03 0.31 -0.75 4.49 4.10 2wpdH1 SER 81 HB2 0.01 0.18 0.18 -0.04 3.95 4.28 2wpdH1 SER 81 HB3 0.01 0.12 0.25 -0.04 3.93 4.28 2wpdH1 GLN 82 H 0.00 0.26 -0.06 -0.55 8.47 8.12 2wpdH1 GLN 82 HA -0.00 0.18 0.86 -0.75 4.36 4.64 2wpdH1 GLN 82 HB2 -0.00 -0.16 -0.01 -0.04 2.15 1.94 2wpdH1 GLN 82 HB3 -0.00 0.04 -0.04 -0.04 2.02 1.98 2wpdH1 GLN 82 HG2 -0.00 -0.01 -0.04 -0.04 2.40 2.31 2wpdH1 GLN 82 HG3 0.00 0.16 -0.69 -0.04 2.39 1.82 2wpdH1 GLN 82 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.85 2wpdH1 GLN 82 HE22 -0.00 -0.10 -0.10 -0.04 7.69 7.45 2wpdH1 LEU 83 H -0.01 0.22 0.01 -0.55 8.37 8.04 2wpdH1 LEU 83 HA -0.02 0.23 0.86 -0.75 4.35 4.66 2wpdH1 LEU 83 HB2 -0.04 0.03 -0.04 -0.04 1.64 1.55 2wpdH1 LEU 83 HB3 -0.02 -0.06 -0.05 -0.04 1.64 1.48 2wpdH1 LEU 83 HG -0.06 0.02 -0.22 -0.04 1.64 1.34 2wpdH1 LEU 83 HD13 -0.06 -0.00 -0.19 -0.04 0.93 0.64 2wpdH1 LEU 83 HD23 -0.00 -0.01 -0.33 -0.04 0.89 0.50 2wpdH1 CYS 84 H -0.01 0.55 0.33 -0.55 8.50 8.81 2wpdH1 CYS 84 HA -0.00 0.05 1.03 -0.75 4.58 4.91 2wpdH1 CYS 84 HB2 -0.01 -0.06 0.21 -0.04 2.97 3.07 2wpdH1 CYS 84 HB3 -0.02 0.06 0.04 -0.04 2.97 3.00 2wpdH1 VAL 85 H -0.02 0.23 0.02 -0.55 8.24 7.92 2wpdH1 VAL 85 HA -0.07 0.24 1.01 -0.75 4.13 4.55 2wpdH1 VAL 85 HB -0.19 -0.09 0.07 -0.04 2.12 1.87 2wpdH1 VAL 85 HG13 -0.23 0.01 -0.22 -0.04 0.97 0.48 2wpdH1 VAL 85 HG23 0.10 -0.01 -0.19 -0.04 0.95 0.81 2wpdH1 THR 86 H -0.11 0.53 0.33 -0.55 8.28 8.48 2wpdH1 THR 86 HA -0.23 0.27 1.11 -0.75 4.39 4.79 2wpdH1 THR 86 HB -0.01 -0.10 0.22 -0.04 4.32 4.40 2wpdH1 THR 86 HG23 -0.04 0.01 -0.06 -0.04 1.22 1.08 2wpdH1 ALA 87 H -0.23 0.43 0.29 -0.55 8.40 8.35 2wpdH1 ALA 87 HA -0.09 0.37 0.82 -0.75 4.34 4.69 2wpdH1 ALA 87 HB3 -0.08 -0.08 -0.02 -0.04 1.41 1.19 2wpdH1 ILE 88 H 0.01 0.05 0.22 -0.55 8.25 7.98 2wpdH1 ILE 88 HA -0.00 0.20 1.03 -0.75 4.18 4.65 2wpdH1 ILE 88 HB 0.06 -0.17 0.27 -0.04 1.89 2.01 2wpdH1 ILE 88 HG12 0.00 0.04 -0.05 -0.04 1.49 1.44 2wpdH1 ILE 88 HG13 -0.01 0.06 0.00 -0.04 1.21 1.22 2wpdH1 ILE 88 HG23 0.06 0.01 -0.03 -0.04 0.93 0.93 2wpdH1 ILE 88 HD13 0.01 0.00 -0.01 -0.04 0.88 0.85 2wpdH1 GLU 89 H 0.11 0.06 0.21 -0.55 8.60 8.44 2wpdH1 GLU 89 HA 0.33 0.19 0.86 -0.75 4.29 4.90 2wpdH1 GLU 89 HB2 0.15 -0.01 0.05 -0.04 2.09 2.23 2wpdH1 GLU 89 HB3 0.18 0.09 0.11 -0.04 1.99 2.33 2wpdH1 GLU 89 HG2 0.11 -0.09 -0.04 -0.04 2.34 2.28 2wpdH1 GLU 89 HG3 0.09 0.04 0.00 -0.04 2.34 2.42 2wpdH1 ALA 90 H 0.27 0.19 0.18 -0.55 8.40 8.49 2wpdH1 ALA 90 HA 0.30 0.30 0.89 -0.75 4.34 5.08 2wpdH1 ALA 90 HB3 0.16 -0.01 -0.07 -0.04 1.41 1.45 2wpdH1 PHE 91 H 0.37 0.32 0.20 -0.55 8.34 8.68 2wpdH1 PHE 91 HA 0.05 0.12 0.78 -0.75 4.62 4.82 2wpdH1 PHE 91 HB2 0.14 0.03 -0.11 -0.04 3.15 3.16 2wpdH1 PHE 91 HB3 0.26 0.01 0.10 -0.04 3.06 3.40 2wpdH1 PHE 91 HD2 0.40 -0.06 0.03 -0.04 7.28 7.61 2wpdH1 PHE 91 HE2 0.17 -0.12 -0.01 -0.04 7.38 7.38 2wpdH1 PHE 91 HZ 0.05 -0.06 -0.02 -0.04 7.32 7.24 2wpdH1 PRO 92 HA -0.68 0.09 0.44 -0.51 4.44 3.78 2wpdH1 PRO 92 HB2 -0.32 -0.10 -0.06 -0.04 2.28 1.76 2wpdH1 PRO 92 HB3 -0.28 0.01 0.12 -0.04 2.02 1.84 2wpdH1 PRO 92 HG2 -0.59 0.06 0.01 -0.04 2.03 1.47 2wpdH1 PRO 92 HG3 -0.25 0.07 0.01 -0.04 2.03 1.81 2wpdH1 PRO 92 HD2 -0.17 0.10 0.13 -0.04 3.68 3.69 2wpdH1 PRO 92 HD3 -0.31 0.19 0.07 -0.04 3.65 3.56 2wpdH1 LEU 93 H -0.52 0.03 0.15 -0.55 8.37 7.48 2wpdH1 LEU 93 HA -0.40 0.35 0.43 -0.75 4.35 3.98 2wpdH1 LEU 93 HB2 -0.20 -0.30 0.30 -0.04 1.64 1.40 2wpdH1 LEU 93 HB3 -0.17 0.12 0.14 -0.04 1.64 1.70 2wpdH1 LEU 93 HG -0.41 -0.07 0.18 -0.04 1.64 1.30 2wpdH1 LEU 93 HD13 -0.13 0.01 0.08 -0.04 0.93 0.85 2wpdH1 LEU 93 HD23 -0.30 0.13 0.17 -0.04 0.89 0.85 2wpdH1 GLU 94 H -0.12 -0.28 0.22 -0.55 8.60 7.88 2wpdH1 GLU 94 HA 0.23 0.22 0.70 -0.75 4.29 4.67 2wpdH1 GLU 94 HB2 0.02 -0.05 0.02 -0.04 2.09 2.03 2wpdH1 GLU 94 HB3 0.08 0.02 0.07 -0.04 1.99 2.12 2wpdH1 GLU 94 HG2 0.11 0.11 -0.06 -0.04 2.34 2.46 2wpdH1 GLU 94 HG3 -0.00 -0.10 -0.48 -0.04 2.34 1.71 2wpdH1 SER 95 H -0.03 -0.17 0.18 -0.55 8.46 7.89 2wpdH1 SER 95 HA 0.05 0.15 0.34 -0.75 4.49 4.28 2wpdH1 SER 95 HB2 0.04 0.06 0.14 -0.04 3.95 4.15 2wpdH1 SER 95 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 2wpdH1 PHE 96 H 0.22 -0.10 -0.90 -0.55 8.34 7.00 2wpdH1 PHE 96 HA 0.08 0.17 0.75 -0.75 4.62 4.87 2wpdH1 PHE 96 HB2 -0.00 -0.12 -0.07 -0.04 3.15 2.91 2wpdH1 PHE 96 HB3 0.49 0.04 -0.06 -0.04 3.06 3.49 2wpdH1 PHE 96 HD2 0.33 0.01 -0.03 -0.04 7.28 7.55 2wpdH1 PHE 96 HE2 0.08 0.01 0.00 -0.04 7.38 7.44 2wpdH1 PHE 96 HZ 0.05 -0.01 -0.00 -0.04 7.32 7.32 2wpdH1 SER 97 H 0.70 0.04 -0.08 -0.55 8.46 8.57 2wpdH1 SER 97 HA -0.12 0.09 0.56 -0.75 4.49 4.26 2wpdH1 SER 97 HB2 -0.27 -0.03 0.01 -0.04 3.95 3.62 2wpdH1 SER 97 HB3 -0.77 0.01 0.01 -0.04 3.93 3.14 2wpdH1 GLN 98 H -0.11 0.18 0.15 -0.55 8.47 8.15 2wpdH1 GLN 98 HA -0.02 0.26 0.92 -0.75 4.36 4.77 2wpdH1 GLN 98 HB2 -0.07 -0.09 0.10 -0.04 2.15 2.05 2wpdH1 GLN 98 HB3 -0.04 -0.11 0.06 -0.04 2.02 1.90 2wpdH1 GLN 98 HG2 -0.03 0.13 -0.15 -0.04 2.40 2.31 2wpdH1 GLN 98 HG3 -0.07 0.13 -0.35 -0.04 2.39 2.05 2wpdH1 GLN 98 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 2wpdH1 GLN 98 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.64 2wpdH1 GLU 99 H -0.02 0.26 0.15 -0.55 8.60 8.44 2wpdH1 GLU 99 HA -0.03 0.14 0.42 -0.75 4.29 4.05 2wpdH1 GLU 99 HB2 -0.01 -0.03 0.14 -0.04 2.09 2.15 2wpdH1 GLU 99 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 2wpdH1 GLU 99 HG2 -0.00 0.07 0.05 -0.04 2.34 2.41 2wpdH1 GLU 99 HG3 -0.00 0.01 0.10 -0.04 2.34 2.41 2wpdH1 ASN 100 H -0.03 0.13 -0.07 -0.55 8.53 8.01 2wpdH1 ASN 100 HA -0.03 0.09 0.40 -0.75 4.76 4.47 2wpdH1 ASN 100 HB2 -0.03 0.00 0.04 -0.04 2.88 2.86 2wpdH1 ASN 100 HB3 -0.03 0.06 0.01 -0.04 2.79 2.79 2wpdH1 ASN 100 HD21 -0.01 0.05 0.03 -0.04 7.03 7.06 2wpdH1 ASN 100 HD22 -0.02 0.01 0.04 -0.04 7.74 7.73 2wpdH1 ILE 101 H -0.05 0.10 -0.35 -0.55 8.25 7.40 2wpdH1 ILE 101 HA -0.05 0.09 0.42 -0.75 4.18 3.88 2wpdH1 ILE 101 HB -0.09 0.06 0.08 -0.04 1.89 1.90 2wpdH1 ILE 101 HG12 -0.06 -0.13 0.01 -0.04 1.49 1.27 2wpdH1 ILE 101 HG13 -0.09 0.08 0.03 -0.04 1.21 1.19 2wpdH1 ILE 101 HG23 -0.08 0.01 0.05 -0.04 0.93 0.86 2wpdH1 ILE 101 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 2wpdH1 LYS 102 H -0.06 0.30 -0.42 -0.55 8.42 7.68 2wpdH1 LYS 102 HA -0.08 0.12 0.65 -0.75 4.32 4.26 2wpdH1 LYS 102 HB2 -0.06 0.10 0.17 -0.04 1.87 2.04 2wpdH1 LYS 102 HB3 -0.07 -0.02 -0.00 -0.04 1.79 1.66 2wpdH1 LYS 102 HG2 -0.14 -0.02 -0.03 -0.04 1.46 1.23 2wpdH1 LYS 102 HG3 -0.11 0.19 0.02 -0.04 1.46 1.53 2wpdH1 LYS 102 HD2 -0.09 -0.02 -0.13 -0.04 1.69 1.41 2wpdH1 LYS 102 HD3 -0.12 0.02 -0.06 -0.04 1.68 1.48 2wpdH1 LYS 102 HE2 -0.31 0.00 -0.05 -0.04 2.99 2.59 2wpdH1 LYS 102 HE3 -0.20 -0.12 -0.13 -0.04 2.99 2.50 2wpdH1 ASN 103 H -0.04 0.51 0.11 -0.55 8.53 8.56 2wpdH1 ASN 103 HA -0.03 0.01 0.39 -0.75 4.76 4.39 2wpdH1 ASN 103 HB2 -0.02 0.06 0.11 -0.04 2.88 2.99 2wpdH1 ASN 103 HB3 -0.02 -0.01 0.03 -0.04 2.79 2.75 2wpdH1 ASN 103 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.86 2wpdH1 ASN 103 HD22 -0.02 -0.05 -0.10 -0.04 7.74 7.52 2wpdH1 LEU 104 H -0.03 0.30 -0.38 -0.55 8.37 7.71 2wpdH1 LEU 104 HA -0.02 0.03 0.33 -0.75 4.35 3.93 2wpdH1 LEU 104 HB2 -0.03 0.06 0.04 -0.04 1.64 1.67 2wpdH1 LEU 104 HB3 -0.03 -0.01 -0.01 -0.04 1.64 1.56 2wpdH1 LEU 104 HG -0.03 0.40 0.16 -0.04 1.64 2.13 2wpdH1 LEU 104 HD13 -0.03 -0.02 -0.00 -0.04 0.93 0.83 2wpdH1 LEU 104 HD23 -0.02 -0.03 0.00 -0.04 0.89 0.80 2wpdH1 LEU 105 H -0.04 0.27 -0.16 -0.55 8.37 7.90 2wpdH1 LEU 105 HA -0.02 0.06 0.51 -0.75 4.35 4.15 2wpdH1 LEU 105 HB2 -0.04 0.09 0.12 -0.04 1.64 1.76 2wpdH1 LEU 105 HB3 -0.03 -0.02 0.00 -0.04 1.64 1.55 2wpdH1 LEU 105 HG -0.04 0.04 0.07 -0.04 1.64 1.67 2wpdH1 LEU 105 HD13 -0.04 0.00 0.02 -0.04 0.93 0.87 2wpdH1 LEU 105 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.78 2wpdH1 ALA 106 H -0.03 0.69 -0.04 -0.55 8.40 8.47 2wpdH1 ALA 106 HA -0.02 0.01 0.32 -0.75 4.34 3.89 2wpdH1 ALA 106 HB3 -0.03 0.00 0.04 -0.04 1.41 1.38 2wpdH1 GLU 107 H -0.02 0.69 -0.08 -0.55 8.60 8.64 2wpdH1 GLU 107 HA -0.01 0.00 0.48 -0.75 4.29 4.01 2wpdH1 GLU 107 HB2 -0.01 0.16 0.10 -0.04 2.09 2.30 2wpdH1 GLU 107 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.91 2wpdH1 GLU 107 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 2wpdH1 GLU 107 HG3 -0.01 0.10 0.11 -0.04 2.34 2.49 2wpdH1 ALA 108 H -0.02 0.34 -0.33 -0.55 8.40 7.86 2wpdH1 ALA 108 HA -0.01 -0.01 0.42 -0.75 4.34 3.98 2wpdH1 ALA 108 HB3 -0.01 0.04 0.14 -0.04 1.41 1.53 2wpdH1 LYS 109 H -0.01 0.46 -0.52 -0.55 8.42 7.79 2wpdH1 LYS 109 HA -0.01 0.03 0.52 -0.75 4.32 4.10 2wpdH1 LYS 109 HB2 -0.01 0.15 0.13 -0.04 1.87 2.10 2wpdH1 LYS 109 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.75 2wpdH1 LYS 109 HG2 -0.02 0.35 0.08 -0.04 1.46 1.83 2wpdH1 LYS 109 HG3 -0.02 -0.09 -0.06 -0.04 1.46 1.26 2wpdH1 LYS 109 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 2wpdH1 LYS 109 HD3 -0.01 -0.04 -0.14 -0.04 1.68 1.45 2wpdH1 LYS 109 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.83 2wpdH1 LYS 109 HE3 -0.02 -0.03 -0.20 -0.04 2.99 2.70 2wpdH1 LYS 110 H -0.01 0.40 -0.05 -0.55 8.42 8.22 2wpdH1 LYS 110 HA -0.00 0.03 0.49 -0.75 4.32 4.09 2wpdH1 LYS 110 HB2 -0.01 0.17 0.13 -0.04 1.87 2.13 2wpdH1 LYS 110 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.80 2wpdH1 LYS 110 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.44 2wpdH1 LYS 110 HG3 -0.01 0.10 0.13 -0.04 1.46 1.64 2wpdH1 LYS 110 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 2wpdH1 LYS 110 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 2wpdH1 LYS 110 HE2 -0.01 -0.01 0.10 -0.04 2.99 3.04 2wpdH1 LYS 110 HE3 -0.01 0.04 0.07 -0.04 2.99 3.05 2wpdH1 ASN 111 H -0.01 0.28 -0.48 -0.55 8.53 7.78 2wpdH1 ASN 111 HA -0.00 0.08 0.63 -0.75 4.76 4.71 2wpdH1 ASN 111 HB2 -0.01 0.19 0.07 -0.04 2.88 3.08 2wpdH1 ASN 111 HB3 -0.01 -0.05 0.10 -0.04 2.79 2.79 2wpdH1 ASN 111 HD21 -0.01 -0.00 -0.04 -0.04 7.03 6.94 2wpdH1 ASN 111 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.66 2wpdH1 VAL 112 H -0.01 0.38 -0.45 -0.55 8.24 7.61 2wpdH1 VAL 112 HA -0.00 0.03 0.54 -0.75 4.13 3.94 2wpdH1 VAL 112 HB -0.00 0.12 0.15 -0.04 2.12 2.35 2wpdH1 VAL 112 HG13 -0.00 -0.04 -0.16 -0.04 0.97 0.73 2wpdH1 VAL 112 HG23 -0.01 0.05 0.12 -0.04 0.95 1.07 2wpdH1 SER 113 H -0.00 0.27 -0.18 -0.55 8.46 8.00 2wpdH1 SER 113 HA -0.00 0.00 0.51 -0.75 4.49 4.25 2wpdH1 SER 113 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 2wpdH1 SER 113 HB3 -0.00 -0.04 0.11 -0.04 3.93 3.96 2wpdH1 SER 114 H -0.00 0.08 -0.46 -0.55 8.46 7.54 2wpdH1 SER 114 HA -0.00 0.01 0.47 -0.75 4.49 4.21 2wpdH1 SER 114 HB2 -0.00 0.24 0.11 -0.04 3.95 4.26 2wpdH1 SER 114 HB3 -0.00 -0.07 0.04 -0.04 3.93 3.85 2wpdH1 SER 115 H -0.00 0.18 -0.26 -0.55 8.46 7.83 2wpdH1 SER 115 HA -0.00 0.00 0.52 -0.75 4.49 4.26 2wpdH1 SER 115 HB2 -0.00 0.14 0.10 -0.04 3.95 4.15 2wpdH1 SER 115 HB3 -0.00 -0.18 0.16 -0.04 3.93 3.86 2wpdH1 ASP 116 H -0.00 0.04 0.14 -0.55 8.40 8.03 2wpdH1 ASP 116 HA -0.00 0.11 0.40 -0.75 4.63 4.38 2wpdH1 ASP 116 HB2 -0.00 -0.03 0.14 -0.04 2.71 2.78 2wpdH1 ASP 116 HB3 -0.00 -0.08 0.09 -0.04 2.70 2.67 2wpdH1 ALA 117 H -0.00 0.17 0.21 -0.55 8.40 8.23 2wpdH1 ALA 117 HA -0.00 0.16 0.36 -0.75 4.34 4.11 2wpdH1 ALA 117 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2wpdH1 ARG 118 H 0.00 0.09 -0.18 -0.55 8.46 7.82 2wpdH1 ARG 118 HA 0.00 0.08 0.43 -0.75 4.34 4.09 2wpdH1 ARG 118 HB2 -0.00 -0.01 0.01 -0.04 1.90 1.86 2wpdH1 ARG 118 HB3 0.00 0.05 0.04 -0.04 1.80 1.85 2wpdH1 ARG 118 HG2 0.00 -0.07 0.06 -0.04 1.67 1.62 2wpdH1 ARG 118 HG3 0.00 0.04 0.03 -0.04 1.67 1.70 2wpdH1 ARG 118 HD2 0.00 0.04 0.04 -0.04 3.22 3.26 2wpdH1 ARG 118 HD3 0.00 -0.02 0.02 -0.04 3.22 3.17 2wpdH1 GLU 119 H -0.00 0.40 -0.31 -0.55 8.60 8.15 2wpdH1 GLU 119 HA -0.00 0.13 0.77 -0.75 4.29 4.43 2wpdH1 GLU 119 HB2 -0.00 0.15 0.03 -0.04 2.09 2.23 2wpdH1 GLU 119 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.99 2wpdH1 GLU 119 HG2 -0.00 0.03 -0.05 -0.04 2.34 2.27 2wpdH1 GLU 119 HG3 -0.00 -0.10 -0.08 -0.04 2.34 2.12 2wpdH1 ALA 120 H -0.00 0.29 -0.05 -0.55 8.40 8.09 2wpdH1 ALA 120 HA -0.00 0.01 0.33 -0.75 4.34 3.93 2wpdH1 ALA 120 HB3 -0.00 0.09 0.02 -0.04 1.41 1.48 2wpdH1 ALA 121 H 0.00 0.45 -0.31 -0.55 8.40 8.00 2wpdH1 ALA 121 HA 0.00 0.04 0.40 -0.75 4.34 4.02 2wpdH1 ALA 121 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 2wpdH1 GLU 122 H -0.00 0.26 -0.33 -0.55 8.60 7.98 2wpdH1 GLU 122 HA 0.00 0.08 0.52 -0.75 4.29 4.14 2wpdH1 GLU 122 HB2 -0.00 0.14 0.05 -0.04 2.09 2.24 2wpdH1 GLU 122 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.99 2wpdH1 GLU 122 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.29 2wpdH1 GLU 122 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 2wpdH1 ALA 123 H -0.00 0.25 -0.46 -0.55 8.40 7.64 2wpdH1 ALA 123 HA -0.00 0.03 0.46 -0.75 4.34 4.08 2wpdH1 ALA 123 HB3 -0.00 0.09 0.11 -0.04 1.41 1.56 2wpdH1 ALA 124 H 0.00 0.46 -0.13 -0.55 8.40 8.19 2wpdH1 ALA 124 HA 0.00 0.02 0.42 -0.75 4.34 4.03 2wpdH1 ALA 124 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 2wpdH1 ILE 125 H 0.00 0.24 -0.47 -0.55 8.25 7.48 2wpdH1 ILE 125 HA 0.01 0.05 0.44 -0.75 4.18 3.93 2wpdH1 ILE 125 HB 0.00 0.17 0.09 -0.04 1.89 2.11 2wpdH1 ILE 125 HG12 0.00 -0.03 0.02 -0.04 1.49 1.44 2wpdH1 ILE 125 HG13 0.00 0.13 0.10 -0.04 1.21 1.40 2wpdH1 ILE 125 HG23 0.01 -0.01 0.02 -0.04 0.93 0.90 2wpdH1 ILE 125 HD13 0.00 -0.02 0.01 -0.04 0.88 0.83 2wpdH1 GLN 126 H 0.00 0.31 -0.33 -0.55 8.47 7.91 2wpdH1 GLN 126 HA 0.00 0.05 0.52 -0.75 4.36 4.18 2wpdH1 GLN 126 HB2 -0.01 0.13 0.21 -0.04 2.15 2.44 2wpdH1 GLN 126 HB3 -0.01 -0.07 0.02 -0.04 2.02 1.91 2wpdH1 GLN 126 HG2 -0.01 -0.05 0.00 -0.04 2.40 2.31 2wpdH1 GLN 126 HG3 -0.00 0.27 0.07 -0.04 2.39 2.69 2wpdH1 GLN 126 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.85 2wpdH1 GLN 126 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.59 2wpdH1 VAL 127 H 0.00 0.54 -0.04 -0.55 8.24 8.19 2wpdH1 VAL 127 HA -0.00 -0.01 0.33 -0.75 4.13 3.70 2wpdH1 VAL 127 HB 0.01 0.12 0.15 -0.04 2.12 2.35 2wpdH1 VAL 127 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.84 2wpdH1 VAL 127 HG23 -0.00 0.09 0.04 -0.04 0.95 1.03 2wpdH1 GLU 128 H 0.01 0.32 -0.24 -0.55 8.60 8.14 2wpdH1 GLU 128 HA 0.02 -0.01 0.35 -0.75 4.29 3.90 2wpdH1 GLU 128 HB2 0.02 0.11 0.13 -0.04 2.09 2.30 2wpdH1 GLU 128 HB3 0.03 0.01 0.03 -0.04 1.99 2.01 2wpdH1 GLU 128 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 2wpdH1 GLU 128 HG3 0.01 0.15 0.12 -0.04 2.34 2.58 2wpdH1 VAL 129 H 0.03 0.33 -0.10 -0.55 8.24 7.96 2wpdH1 VAL 129 HA 0.11 0.09 0.35 -0.75 4.13 3.93 2wpdH1 VAL 129 HB 0.02 0.04 0.15 -0.04 2.12 2.29 2wpdH1 VAL 129 HG13 0.08 -0.01 -0.04 -0.04 0.97 0.96 2wpdH1 VAL 129 HG23 0.05 0.06 0.15 -0.04 0.95 1.18 2wpdH1 LEU 130 H 0.01 0.65 -0.22 -0.55 8.37 8.26 2wpdH1 LEU 130 HA -0.05 -0.01 0.42 -0.75 4.35 3.96 2wpdH1 LEU 130 HB2 -0.01 0.15 0.13 -0.04 1.64 1.87 2wpdH1 LEU 130 HB3 -0.03 -0.11 -0.00 -0.04 1.64 1.45 2wpdH1 LEU 130 HG -0.02 0.22 0.01 -0.04 1.64 1.80 2wpdH1 LEU 130 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.72 2wpdH1 LEU 130 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.73 2wpdH1 GLU 131 H 0.02 0.69 0.05 -0.55 8.60 8.81 2wpdH1 GLU 131 HA 0.01 -0.04 0.43 -0.75 4.29 3.94 2wpdH1 GLU 131 HB2 0.03 0.15 0.16 -0.04 2.09 2.38 2wpdH1 GLU 131 HB3 0.02 -0.07 0.05 -0.04 1.99 1.95 2wpdH1 GLU 131 HG2 0.01 -0.09 0.04 -0.04 2.34 2.26 2wpdH1 GLU 131 HG3 0.01 0.33 0.10 -0.04 2.34 2.74 2wpdH1 ASN 132 H 0.07 0.53 -0.21 -0.55 8.53 8.37 2wpdH1 ASN 132 HA 0.08 -0.02 0.44 -0.75 4.76 4.50 2wpdH1 ASN 132 HB2 0.21 0.22 0.08 -0.04 2.88 3.36 2wpdH1 ASN 132 HB3 0.17 -0.06 0.04 -0.04 2.79 2.89 2wpdH1 ASN 132 HD21 0.05 -0.13 -0.07 -0.04 7.03 6.84 2wpdH1 ASN 132 HD22 0.10 0.03 -0.08 -0.04 7.74 7.76 2wpdH1 LEU 133 H 0.05 0.40 -0.36 -0.55 8.37 7.91 2wpdH1 LEU 133 HA 0.07 0.05 0.45 -0.75 4.35 4.16 2wpdH1 LEU 133 HB2 -0.07 0.23 0.16 -0.04 1.64 1.92 2wpdH1 LEU 133 HB3 -0.16 -0.12 0.03 -0.04 1.64 1.35 2wpdH1 LEU 133 HG -0.13 0.42 0.14 -0.04 1.64 2.02 2wpdH1 LEU 133 HD13 -0.22 -0.05 -0.02 -0.04 0.93 0.60 2wpdH1 LEU 133 HD23 -0.79 -0.02 -0.04 -0.04 0.89 -0.00 2wpdH1 GLN 134 H 0.03 0.42 -0.28 -0.55 8.47 8.10 2wpdH1 GLN 134 HA 0.01 0.01 0.46 -0.75 4.36 4.09 2wpdH1 GLN 134 HB2 0.02 0.22 0.17 -0.04 2.15 2.51 2wpdH1 GLN 134 HB3 0.01 -0.07 0.05 -0.04 2.02 1.97 2wpdH1 GLN 134 HG2 -0.01 -0.08 0.02 -0.04 2.40 2.29 2wpdH1 GLN 134 HG3 -0.01 0.15 0.06 -0.04 2.39 2.56 2wpdH1 GLN 134 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 2wpdH1 GLN 134 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.59 2wpdH1 SER 135 H 0.06 0.32 -0.17 -0.55 8.46 8.12 2wpdH1 SER 135 HA 0.04 0.01 0.43 -0.75 4.49 4.21 2wpdH1 SER 135 HB2 0.04 -0.04 0.08 -0.04 3.95 3.99 2wpdH1 SER 135 HB3 0.04 -0.02 0.10 -0.04 3.93 4.01 2wpdH1 VAL 136 H 0.11 0.28 -0.55 -0.55 8.24 7.53 2wpdH1 VAL 136 HA 0.11 0.05 0.42 -0.75 4.13 3.95 2wpdH1 VAL 136 HB 0.18 0.16 0.07 -0.04 2.12 2.48 2wpdH1 VAL 136 HG13 0.28 -0.02 -0.01 -0.04 0.97 1.18 2wpdH1 VAL 136 HG23 0.35 0.07 0.03 -0.04 0.95 1.36 2wpdH1 LEU 137 H 0.06 0.30 -0.38 -0.55 8.37 7.80 2wpdH1 LEU 137 HA 0.06 0.01 0.38 -0.75 4.35 4.04 2wpdH1 LEU 137 HB2 0.03 0.10 0.10 -0.04 1.64 1.83 2wpdH1 LEU 137 HB3 0.03 -0.09 0.04 -0.04 1.64 1.57 2wpdH1 LEU 137 HG 0.04 0.15 0.16 -0.04 1.64 1.94 2wpdH1 LEU 137 HD13 0.01 -0.02 0.07 -0.04 0.93 0.95 2wpdH1 LEU 137 HD23 0.03 -0.04 -0.01 -0.04 0.89 0.84 2wpdH1 LYS 138 H 0.04 0.21 -0.47 -0.55 8.42 7.65 2wpdH1 LYS 138 HA 0.02 0.02 0.12 -0.75 4.32 3.73 2wpdH1 LYS 138 HB2 0.03 0.12 -0.15 -0.04 1.87 1.83 2wpdH1 LYS 138 HB3 0.02 0.11 -0.14 -0.04 1.79 1.74 2wpdH1 LYS 138 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 2wpdH1 LYS 138 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 2wpdH1 LYS 138 HD2 0.02 0.03 -0.02 -0.04 1.69 1.67 2wpdH1 LYS 138 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2wpdH1 LYS 138 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 2wpdH1 LYS 138 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94