============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 11 0.840 34.663 11.628 35.177 -99.200 -91.000 HIS 19 0.900 38.092 11.847 32.783 -99.200 -91.000 PHE 31 1.000 32.599 23.904 23.268 -99.200 -91.000 TYR 33 0.840 38.797 19.346 15.588 -99.200 -91.000 PHE 40 1.000 23.862 11.794 17.795 -99.200 -91.000 HIS 50 0.900 14.796 11.942 25.054 -99.200 -91.000 TYR 54 0.840 16.908 14.665 25.699 -99.200 -91.000 TYR 55 0.840 19.925 12.496 22.713 -99.200 -91.000 HIS 56 0.900 22.457 20.569 21.992 -99.200 -91.000 TYR 58 0.840 29.145 19.836 23.316 -99.200 -91.000 TRP 79 1.040 22.496 15.409 38.234 -99.200 -91.000 TRP6 79 1.020 23.427 17.535 38.555 -99.200 -91.000 TYR 83 0.840 23.511 8.967 26.434 -99.200 -91.000 TYR 84 0.840 34.387 7.918 24.688 -99.200 -91.000 HIS 88 0.900 34.392 9.079 12.723 -99.200 -91.000 TYR 89 0.840 28.783 11.054 15.536 -99.200 -91.000 PHE 92 1.000 26.370 7.697 20.506 -99.200 -91.000 PHE 97 1.000 28.860 12.105 34.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mgwA1 ALA 1 HA -0.00 -0.08 0.11 -0.75 4.34 3.62 1mgwA1 ALA 1 HB3 0.00 -0.03 0.09 -0.04 1.41 1.43 1mgwA1 SER 2 H -0.00 0.01 0.07 -0.55 8.46 7.99 1mgwA1 SER 2 HA -0.00 0.10 0.59 -0.75 4.49 4.43 1mgwA1 SER 2 HB2 -0.01 0.02 0.07 -0.04 3.95 3.99 1mgwA1 SER 2 HB3 -0.00 -0.05 0.09 -0.04 3.93 3.93 1mgwA1 VAL 3 H 0.01 0.31 0.19 -0.55 8.24 8.20 1mgwA1 VAL 3 HA 0.02 0.07 0.63 -0.75 4.13 4.09 1mgwA1 VAL 3 HB 0.02 0.04 0.04 -0.04 2.12 2.18 1mgwA1 VAL 3 HG13 0.03 -0.04 -0.09 -0.04 0.97 0.83 1mgwA1 VAL 3 HG23 0.02 0.04 -0.24 -0.04 0.95 0.73 1mgwA1 LYS 4 H 0.02 0.13 0.15 -0.55 8.42 8.17 1mgwA1 LYS 4 HA 0.02 0.13 0.53 -0.75 4.32 4.25 1mgwA1 LYS 4 HB2 0.03 -0.01 0.07 -0.04 1.87 1.92 1mgwA1 LYS 4 HB3 0.03 0.00 0.06 -0.04 1.79 1.84 1mgwA1 LYS 4 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1mgwA1 LYS 4 HG3 0.02 -0.00 0.02 -0.04 1.46 1.46 1mgwA1 LYS 4 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 1mgwA1 LYS 4 HD3 0.01 0.02 -0.21 -0.04 1.68 1.46 1mgwA1 LYS 4 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1mgwA1 LYS 4 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1mgwA1 ALA 5 H 0.04 0.15 -0.04 -0.55 8.40 8.00 1mgwA1 ALA 5 HA 0.07 0.12 0.65 -0.75 4.34 4.42 1mgwA1 ALA 5 HB3 0.06 0.03 -0.07 -0.04 1.41 1.40 1mgwA1 VAL 6 H 0.11 0.11 0.14 -0.55 8.24 8.06 1mgwA1 VAL 6 HA 0.09 0.12 0.69 -0.75 4.13 4.28 1mgwA1 VAL 6 HB 0.23 -0.04 0.10 -0.04 2.12 2.37 1mgwA1 VAL 6 HG13 0.22 0.06 -0.04 -0.04 0.97 1.16 1mgwA1 VAL 6 HG23 0.08 0.03 0.04 -0.04 0.95 1.06 1mgwA1 GLY 7 H 0.10 0.15 0.21 -0.55 8.43 8.33 1mgwA1 GLY 7 HA2 0.07 0.10 0.46 -0.51 4.01 4.14 1mgwA1 GLY 7 HA3 0.07 0.04 0.39 -0.51 4.01 4.00 1mgwA1 ARG 8 H 0.06 0.18 0.22 -0.55 8.46 8.36 1mgwA1 ARG 8 HA 0.07 0.32 0.97 -0.75 4.34 4.95 1mgwA1 ARG 8 HB2 0.04 -0.05 0.03 -0.04 1.90 1.88 1mgwA1 ARG 8 HB3 0.03 -0.03 -0.02 -0.04 1.80 1.75 1mgwA1 ARG 8 HG2 0.07 0.08 -0.42 -0.04 1.67 1.37 1mgwA1 ARG 8 HG3 0.05 -0.02 -0.07 -0.04 1.67 1.59 1mgwA1 ARG 8 HD2 0.05 -0.08 -0.06 -0.04 3.22 3.08 1mgwA1 ARG 8 HD3 0.04 0.09 -0.15 -0.04 3.22 3.17 1mgwA1 VAL 9 H 0.02 0.66 0.18 -0.55 8.24 8.55 1mgwA1 VAL 9 HA 0.02 0.11 0.69 -0.75 4.13 4.19 1mgwA1 VAL 9 HB 0.06 0.03 -0.14 -0.04 2.12 2.04 1mgwA1 VAL 9 HG13 0.05 -0.01 -0.24 -0.04 0.97 0.72 1mgwA1 VAL 9 HG23 -0.02 0.04 -0.14 -0.04 0.95 0.79 1mgwA1 CYS 10 H -0.01 0.16 0.08 -0.55 8.50 8.18 1mgwA1 CYS 10 HA -0.01 0.11 0.65 -0.75 4.58 4.58 1mgwA1 CYS 10 HB2 -0.01 0.02 0.12 -0.04 2.97 3.06 1mgwA1 CYS 10 HB3 0.02 -0.08 0.10 -0.04 2.97 2.97 1mgwA1 TYR 11 H 0.00 0.60 0.28 -0.55 8.29 8.62 1mgwA1 TYR 11 HA -0.18 0.02 0.45 -0.75 4.56 4.09 1mgwA1 TYR 11 HB2 -0.46 -0.05 -0.00 -0.04 3.06 2.50 1mgwA1 TYR 11 HB3 -0.15 0.17 0.12 -0.04 2.98 3.09 1mgwA1 TYR 11 HD2 -0.30 -0.00 -0.15 -0.04 7.15 6.66 1mgwA1 TYR 11 HE2 -0.24 -0.00 -0.05 -0.04 6.85 6.52 1mgwA1 SER 12 H 0.10 0.39 -0.20 -0.55 8.46 8.21 1mgwA1 SER 12 HA 0.06 0.10 0.27 -0.75 4.49 4.16 1mgwA1 SER 12 HB2 0.04 0.03 0.07 -0.04 3.95 4.05 1mgwA1 SER 12 HB3 0.09 0.03 0.06 -0.04 3.93 4.06 1mgwA1 ALA 13 H -0.05 0.30 -0.60 -0.55 8.40 7.51 1mgwA1 ALA 13 HA -0.06 0.17 0.83 -0.75 4.34 4.53 1mgwA1 ALA 13 HB3 -0.04 -0.03 0.05 -0.04 1.41 1.35 1mgwA1 LEU 14 H -0.20 0.42 -0.20 -0.55 8.37 7.84 1mgwA1 LEU 14 HA -0.37 0.03 0.56 -0.75 4.35 3.82 1mgwA1 LEU 14 HB2 -0.56 0.11 0.03 -0.04 1.64 1.18 1mgwA1 LEU 14 HB3 -0.63 -0.05 -0.01 -0.04 1.64 0.91 1mgwA1 LEU 14 HG -0.28 0.10 -0.03 -0.04 1.64 1.40 1mgwA1 LEU 14 HD13 -0.32 -0.02 -0.06 -0.04 0.93 0.49 1mgwA1 LEU 14 HD23 -0.58 -0.02 -0.06 -0.04 0.89 0.18 1mgwA1 PRO 15 HA -0.21 0.14 0.51 -0.51 4.44 4.37 1mgwA1 PRO 15 HB2 -0.15 -0.10 0.08 -0.04 2.28 2.07 1mgwA1 PRO 15 HB3 -0.12 0.11 0.15 -0.04 2.02 2.12 1mgwA1 PRO 15 HG2 -0.31 -0.16 0.08 -0.04 2.03 1.60 1mgwA1 PRO 15 HG3 -0.08 0.10 0.07 -0.04 2.03 2.08 1mgwA1 PRO 15 HD2 -0.75 0.06 0.21 -0.04 3.68 3.16 1mgwA1 PRO 15 HD3 -0.24 0.20 0.18 -0.04 3.65 3.75 1mgwA1 SER 16 H -0.18 0.19 0.19 -0.55 8.46 8.12 1mgwA1 SER 16 HA -0.36 0.15 0.33 -0.75 4.49 3.85 1mgwA1 SER 16 HB2 -0.03 0.03 0.06 -0.04 3.95 3.96 1mgwA1 SER 16 HB3 -0.07 0.08 0.13 -0.04 3.93 4.03 1mgwA1 GLN 17 H -0.13 0.10 -0.22 -0.55 8.47 7.68 1mgwA1 GLN 17 HA -0.04 0.08 0.52 -0.75 4.36 4.17 1mgwA1 GLN 17 HB2 -0.05 0.06 0.02 -0.04 2.15 2.14 1mgwA1 GLN 17 HB3 -0.01 -0.08 0.06 -0.04 2.02 1.95 1mgwA1 GLN 17 HG2 -0.01 0.10 -0.04 -0.04 2.40 2.42 1mgwA1 GLN 17 HG3 -0.02 -0.02 0.01 -0.04 2.39 2.33 1mgwA1 GLN 17 HE21 -0.03 0.01 0.03 -0.04 6.97 6.93 1mgwA1 GLN 17 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 1mgwA1 ALA 18 H -0.26 0.35 -0.37 -0.55 8.40 7.57 1mgwA1 ALA 18 HA -0.07 0.05 0.49 -0.75 4.34 4.05 1mgwA1 ALA 18 HB3 -0.40 0.05 0.01 -0.04 1.41 1.03 1mgwA1 HIS 19 H -0.40 0.31 -0.21 -0.55 8.41 7.57 1mgwA1 HIS 19 HA -0.08 0.03 0.48 -0.75 4.63 4.31 1mgwA1 HIS 19 HB2 -0.08 0.15 0.15 -0.04 3.26 3.44 1mgwA1 HIS 19 HB3 -0.01 -0.02 0.02 -0.04 3.20 3.15 1mgwA1 HIS 19 HD2 -0.69 -0.08 -0.11 -0.04 6.97 6.04 1mgwA1 HIS 19 HE1 -0.27 0.03 -0.07 -0.04 7.75 7.40 1mgwA1 ASP 20 H 0.01 0.41 -0.19 -0.55 8.40 8.08 1mgwA1 ASP 20 HA 0.04 0.02 0.30 -0.75 4.63 4.24 1mgwA1 ASP 20 HB2 0.02 0.18 0.20 -0.04 2.71 3.07 1mgwA1 ASP 20 HB3 0.03 -0.01 0.03 -0.04 2.70 2.70 1mgwA1 THR 21 H 0.03 0.41 -0.26 -0.55 8.28 7.91 1mgwA1 THR 21 HA 0.10 0.02 0.44 -0.75 4.39 4.19 1mgwA1 THR 21 HB 0.05 0.11 0.15 -0.04 4.32 4.60 1mgwA1 THR 21 HG23 0.13 -0.03 -0.17 -0.04 1.22 1.11 1mgwA1 LEU 22 H 0.06 0.57 -0.10 -0.55 8.37 8.35 1mgwA1 LEU 22 HA 0.02 -0.00 0.49 -0.75 4.35 4.10 1mgwA1 LEU 22 HB2 0.15 0.12 0.16 -0.04 1.64 2.02 1mgwA1 LEU 22 HB3 0.13 -0.04 0.02 -0.04 1.64 1.70 1mgwA1 LEU 22 HG 0.07 0.11 0.05 -0.04 1.64 1.83 1mgwA1 LEU 22 HD13 0.21 -0.02 -0.06 -0.04 0.93 1.02 1mgwA1 LEU 22 HD23 0.12 -0.02 -0.03 -0.04 0.89 0.92 1mgwA1 ASP 23 H 0.06 0.58 -0.18 -0.55 8.40 8.31 1mgwA1 ASP 23 HA 0.01 0.01 0.49 -0.75 4.63 4.38 1mgwA1 ASP 23 HB2 0.02 0.15 0.15 -0.04 2.71 2.99 1mgwA1 ASP 23 HB3 0.00 -0.03 -0.02 -0.04 2.70 2.61 1mgwA1 LEU 24 H 0.02 0.55 -0.10 -0.55 8.37 8.30 1mgwA1 LEU 24 HA -0.09 0.10 0.39 -0.75 4.35 4.00 1mgwA1 LEU 24 HB2 0.12 0.09 0.14 -0.04 1.64 1.96 1mgwA1 LEU 24 HB3 -0.15 -0.10 -0.08 -0.04 1.64 1.27 1mgwA1 LEU 24 HG 0.01 0.11 0.01 -0.04 1.64 1.73 1mgwA1 LEU 24 HD13 0.10 -0.03 -0.02 -0.04 0.93 0.94 1mgwA1 LEU 24 HD23 -0.12 0.01 -0.16 -0.04 0.89 0.58 1mgwA1 ILE 25 H 0.00 0.54 -0.23 -0.55 8.25 8.02 1mgwA1 ILE 25 HA 0.08 0.00 0.39 -0.75 4.18 3.90 1mgwA1 ILE 25 HB -0.11 0.12 0.17 -0.04 1.89 2.02 1mgwA1 ILE 25 HG12 -1.35 -0.06 -0.04 -0.04 1.49 -0.00 1mgwA1 ILE 25 HG13 -0.24 0.20 0.05 -0.04 1.21 1.18 1mgwA1 ILE 25 HG23 -0.17 -0.01 -0.09 -0.04 0.93 0.61 1mgwA1 ILE 25 HD13 -0.34 -0.04 -0.11 -0.04 0.88 0.35 1mgwA1 ASP 26 H -0.03 0.45 -0.12 -0.55 8.40 8.16 1mgwA1 ASP 26 HA -0.03 -0.02 0.34 -0.75 4.63 4.17 1mgwA1 ASP 26 HB2 -0.02 0.19 0.17 -0.04 2.71 3.01 1mgwA1 ASP 26 HB3 -0.03 -0.06 -0.05 -0.04 2.70 2.52 1mgwA1 GLU 27 H -0.04 0.42 -0.27 -0.55 8.60 8.17 1mgwA1 GLU 27 HA -0.03 0.06 0.68 -0.75 4.29 4.26 1mgwA1 GLU 27 HB2 -0.08 0.09 0.13 -0.04 2.09 2.19 1mgwA1 GLU 27 HB3 -0.06 -0.04 0.15 -0.04 1.99 2.00 1mgwA1 GLU 27 HG2 -0.03 0.08 0.01 -0.04 2.34 2.36 1mgwA1 GLU 27 HG3 -0.04 -0.07 -0.00 -0.04 2.34 2.19 1mgwA1 GLY 28 H -0.01 0.35 -0.36 -0.55 8.43 7.87 1mgwA1 GLY 28 HA2 0.12 -0.02 0.31 -0.51 4.01 3.91 1mgwA1 GLY 28 HA3 0.01 0.00 0.49 -0.51 4.01 4.00 1mgwA1 GLY 29 H -0.35 0.49 -0.02 -0.55 8.43 8.00 1mgwA1 GLY 29 HA2 -1.63 -0.05 0.01 -0.51 4.01 1.83 1mgwA1 GLY 29 HA3 -0.70 0.10 0.81 -0.51 4.01 3.72 1mgwA1 PRO 30 HA -0.29 0.10 0.42 -0.51 4.44 4.16 1mgwA1 PRO 30 HB2 -0.06 0.05 -0.08 -0.04 2.28 2.15 1mgwA1 PRO 30 HB3 -0.08 0.04 0.07 -0.04 2.02 2.01 1mgwA1 PRO 30 HG2 -0.08 -0.02 0.02 -0.04 2.03 1.91 1mgwA1 PRO 30 HG3 -0.06 0.01 0.04 -0.04 2.03 1.98 1mgwA1 PRO 30 HD2 -0.12 0.07 0.25 -0.04 3.68 3.85 1mgwA1 PRO 30 HD3 -0.10 0.10 0.20 -0.04 3.65 3.81 1mgwA1 PHE 31 H 0.02 0.19 0.13 -0.55 8.34 8.13 1mgwA1 PHE 31 HA 0.07 0.19 0.73 -0.75 4.62 4.86 1mgwA1 PHE 31 HB2 0.09 0.08 0.08 -0.04 3.15 3.36 1mgwA1 PHE 31 HB3 0.14 -0.10 0.07 -0.04 3.06 3.13 1mgwA1 PHE 31 HD2 0.13 0.02 -0.05 -0.04 7.28 7.34 1mgwA1 PHE 31 HE2 0.06 0.04 -0.26 -0.04 7.38 7.17 1mgwA1 PHE 31 HZ 0.03 0.06 -0.22 -0.04 7.32 7.16 1mgwA1 PRO 32 HA -0.05 0.15 0.39 -0.51 4.44 4.41 1mgwA1 PRO 32 HB2 -0.23 0.00 0.00 -0.04 2.28 2.01 1mgwA1 PRO 32 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 1mgwA1 PRO 32 HG2 0.37 -0.04 0.05 -0.04 2.03 2.36 1mgwA1 PRO 32 HG3 0.18 0.04 0.05 -0.04 2.03 2.26 1mgwA1 PRO 32 HD2 0.37 0.03 0.23 -0.04 3.68 4.28 1mgwA1 PRO 32 HD3 0.21 0.26 0.26 -0.04 3.65 4.33 1mgwA1 TYR 33 H 0.25 0.14 -0.11 -0.55 8.29 8.01 1mgwA1 TYR 33 HA 0.06 0.25 1.01 -0.75 4.56 5.13 1mgwA1 TYR 33 HB2 0.06 -0.04 0.04 -0.04 3.06 3.08 1mgwA1 TYR 33 HB3 0.05 -0.09 0.04 -0.04 2.98 2.94 1mgwA1 TYR 33 HD2 0.05 -0.05 -0.03 -0.04 7.15 7.09 1mgwA1 TYR 33 HE2 0.03 0.00 -0.05 -0.04 6.85 6.79 1mgwA1 SER 34 H 0.17 0.16 0.17 -0.55 8.46 8.41 1mgwA1 SER 34 HA 0.09 0.17 0.31 -0.75 4.49 4.31 1mgwA1 SER 34 HB2 0.06 0.06 0.09 -0.04 3.95 4.12 1mgwA1 SER 34 HB3 0.07 0.03 0.14 -0.04 3.93 4.13 1mgwA1 GLN 35 H 0.12 -0.02 -0.23 -0.55 8.47 7.79 1mgwA1 GLN 35 HA 0.03 0.20 0.59 -0.75 4.36 4.42 1mgwA1 GLN 35 HB2 0.05 -0.05 -0.01 -0.04 2.15 2.10 1mgwA1 GLN 35 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 1mgwA1 GLN 35 HG2 0.04 0.07 -0.05 -0.04 2.40 2.42 1mgwA1 GLN 35 HG3 0.06 -0.07 -0.03 -0.04 2.39 2.31 1mgwA1 GLN 35 HE21 0.04 0.00 -0.03 -0.04 6.97 6.95 1mgwA1 GLN 35 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 1mgwA1 ASP 36 H 0.06 0.39 -0.39 -0.55 8.40 7.92 1mgwA1 ASP 36 HA -0.17 -0.00 0.53 -0.75 4.63 4.23 1mgwA1 ASP 36 HB2 0.02 0.18 0.17 -0.04 2.71 3.04 1mgwA1 ASP 36 HB3 -0.35 0.05 0.10 -0.04 2.70 2.45 1mgwA1 GLY 37 H -0.73 0.76 0.48 -0.55 8.43 8.39 1mgwA1 GLY 37 HA2 -0.71 -0.04 0.33 -0.51 4.01 3.08 1mgwA1 GLY 37 HA3 -0.25 0.15 0.64 -0.51 4.01 4.03 1mgwA1 VAL 38 H -0.13 0.45 -0.11 -0.55 8.24 7.90 1mgwA1 VAL 38 HA 0.02 0.07 0.49 -0.75 4.13 3.96 1mgwA1 VAL 38 HB 0.00 -0.05 0.13 -0.04 2.12 2.16 1mgwA1 VAL 38 HG13 -0.00 0.03 0.01 -0.04 0.97 0.96 1mgwA1 VAL 38 HG23 0.00 0.03 -0.07 -0.04 0.95 0.88 1mgwA1 VAL 39 H 0.00 0.06 0.20 -0.55 8.24 7.96 1mgwA1 VAL 39 HA -0.35 0.28 0.66 -0.75 4.13 3.97 1mgwA1 VAL 39 HB -0.04 -0.07 0.13 -0.04 2.12 2.10 1mgwA1 VAL 39 HG13 -0.09 -0.01 -0.14 -0.04 0.97 0.69 1mgwA1 VAL 39 HG23 -0.08 0.03 0.07 -0.04 0.95 0.93 1mgwA1 PHE 40 H 0.06 0.73 0.12 -0.55 8.34 8.70 1mgwA1 PHE 40 HA -0.08 0.12 0.77 -0.75 4.62 4.67 1mgwA1 PHE 40 HB2 0.00 0.05 -0.22 -0.04 3.15 2.94 1mgwA1 PHE 40 HB3 0.03 0.03 -0.18 -0.04 3.06 2.89 1mgwA1 PHE 40 HD2 -0.29 0.09 -0.12 -0.04 7.28 6.93 1mgwA1 PHE 40 HE2 -0.49 0.06 -0.09 -0.04 7.38 6.82 1mgwA1 PHE 40 HZ 0.09 0.05 -0.06 -0.04 7.32 7.35 1mgwA1 GLN 41 H -0.51 0.15 0.08 -0.55 8.47 7.64 1mgwA1 GLN 41 HA -0.20 0.17 0.40 -0.75 4.36 3.97 1mgwA1 GLN 41 HB2 -0.30 -0.08 -0.02 -0.04 2.15 1.71 1mgwA1 GLN 41 HB3 -0.18 0.06 0.06 -0.04 2.02 1.91 1mgwA1 GLN 41 HG2 -0.15 0.00 -0.12 -0.04 2.40 2.09 1mgwA1 GLN 41 HG3 -0.15 0.02 0.00 -0.04 2.39 2.22 1mgwA1 GLN 41 HE21 -0.05 0.01 -0.02 -0.04 6.97 6.87 1mgwA1 GLN 41 HE22 -0.06 0.04 -0.06 -0.04 7.69 7.56 1mgwA1 ASN 42 H -2.26 0.03 -0.21 -0.55 8.53 5.55 1mgwA1 ASN 42 HA -0.63 -0.05 0.25 -0.75 4.76 3.58 1mgwA1 ASN 42 HB2 -0.33 0.03 -0.25 -0.04 2.88 2.29 1mgwA1 ASN 42 HB3 -0.15 0.26 -0.14 -0.04 2.79 2.71 1mgwA1 ASN 42 HD21 -0.08 0.53 -0.27 -0.04 7.03 7.17 1mgwA1 ASN 42 HD22 0.03 0.02 -0.10 -0.04 7.74 7.65 1mgwA1 ARG 43 H -0.38 0.02 -0.18 -0.55 8.46 7.36 1mgwA1 ARG 43 HA -0.13 0.20 0.27 -0.75 4.34 3.92 1mgwA1 ARG 43 HB2 -0.14 -0.05 0.02 -0.04 1.90 1.69 1mgwA1 ARG 43 HB3 -0.09 0.06 -0.03 -0.04 1.80 1.70 1mgwA1 ARG 43 HG2 -0.12 0.08 -0.01 -0.04 1.67 1.57 1mgwA1 ARG 43 HG3 -0.21 -0.11 -0.11 -0.04 1.67 1.20 1mgwA1 ARG 43 HD2 -0.12 -0.02 -0.02 -0.04 3.22 3.01 1mgwA1 ARG 43 HD3 -0.08 0.04 -0.02 -0.04 3.22 3.11 1mgwA1 GLU 44 H -0.05 -0.02 -0.22 -0.55 8.60 7.76 1mgwA1 GLU 44 HA -0.02 0.21 0.66 -0.75 4.29 4.38 1mgwA1 GLU 44 HB2 0.06 -0.07 -0.06 -0.04 2.09 1.99 1mgwA1 GLU 44 HB3 0.02 0.08 0.09 -0.04 1.99 2.15 1mgwA1 GLU 44 HG2 0.01 0.03 -0.03 -0.04 2.34 2.32 1mgwA1 GLU 44 HG3 0.02 -0.14 -0.02 -0.04 2.34 2.16 1mgwA1 GLY 45 H -0.07 0.30 -0.45 -0.55 8.43 7.67 1mgwA1 GLY 45 HA2 -0.06 0.11 0.26 -0.51 4.01 3.81 1mgwA1 GLY 45 HA3 -0.03 0.09 0.36 -0.51 4.01 3.92 1mgwA1 LEU 46 H 0.01 -0.09 -0.25 -0.55 8.37 7.50 1mgwA1 LEU 46 HA 0.03 0.20 0.46 -0.75 4.35 4.29 1mgwA1 LEU 46 HB2 0.21 -0.10 -0.11 -0.04 1.64 1.60 1mgwA1 LEU 46 HB3 0.21 -0.04 -0.06 -0.04 1.64 1.71 1mgwA1 LEU 46 HG 0.12 -0.12 -0.20 -0.04 1.64 1.40 1mgwA1 LEU 46 HD13 0.23 -0.01 -0.19 -0.04 0.93 0.91 1mgwA1 LEU 46 HD23 0.06 0.04 -0.09 -0.04 0.89 0.85 1mgwA1 LEU 47 H -0.16 -0.03 -0.18 -0.55 8.37 7.44 1mgwA1 LEU 47 HA -0.23 0.19 0.72 -0.75 4.35 4.27 1mgwA1 LEU 47 HB2 -0.56 0.01 -0.09 -0.04 1.64 0.96 1mgwA1 LEU 47 HB3 -0.60 0.06 -0.02 -0.04 1.64 1.04 1mgwA1 LEU 47 HG -0.80 -0.14 -0.22 -0.04 1.64 0.44 1mgwA1 LEU 47 HD13 -1.27 -0.00 -0.16 -0.04 0.93 -0.54 1mgwA1 LEU 47 HD23 -1.11 0.04 -0.25 -0.04 0.89 -0.47 1mgwA1 PRO 48 HA -0.06 0.03 0.38 -0.51 4.44 4.28 1mgwA1 PRO 48 HB2 0.09 -0.01 -0.02 -0.04 2.28 2.30 1mgwA1 PRO 48 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 1mgwA1 PRO 48 HG2 0.23 0.01 0.04 -0.04 2.03 2.27 1mgwA1 PRO 48 HG3 0.09 0.07 0.03 -0.04 2.03 2.18 1mgwA1 PRO 48 HD2 0.08 0.06 0.09 -0.04 3.68 3.87 1mgwA1 PRO 48 HD3 -0.03 0.13 0.13 -0.04 3.65 3.84 1mgwA1 ALA 49 H -0.16 0.08 0.15 -0.55 8.40 7.92 1mgwA1 ALA 49 HA -0.09 0.10 0.60 -0.75 4.34 4.19 1mgwA1 ALA 49 HB3 -0.12 0.00 0.10 -0.04 1.41 1.35 1mgwA1 HIS 50 H -0.02 0.31 0.23 -0.55 8.41 8.37 1mgwA1 HIS 50 HA -0.17 0.10 0.53 -0.75 4.63 4.34 1mgwA1 HIS 50 HB2 -0.56 0.00 -0.06 -0.04 3.26 2.60 1mgwA1 HIS 50 HB3 -0.44 -0.06 0.11 -0.04 3.20 2.77 1mgwA1 HIS 50 HD2 -0.28 -0.06 0.09 -0.04 6.97 6.67 1mgwA1 HIS 50 HE1 -0.17 -0.05 -0.09 -0.04 7.75 7.40 1mgwA1 SER 51 H 0.07 0.11 0.11 -0.55 8.46 8.20 1mgwA1 SER 51 HA 0.02 0.06 0.44 -0.75 4.49 4.25 1mgwA1 SER 51 HB2 0.06 0.01 -0.05 -0.04 3.95 3.94 1mgwA1 SER 51 HB3 0.03 0.06 0.02 -0.04 3.93 4.00 1mgwA1 THR 52 H 0.01 0.11 0.18 -0.55 8.28 8.03 1mgwA1 THR 52 HA 0.02 0.02 0.45 -0.75 4.39 4.11 1mgwA1 THR 52 HB 0.00 -0.01 0.19 -0.04 4.32 4.46 1mgwA1 THR 52 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 1mgwA1 GLY 53 H -0.00 0.13 0.22 -0.55 8.43 8.23 1mgwA1 GLY 53 HA2 -0.07 0.02 0.32 -0.51 4.01 3.77 1mgwA1 GLY 53 HA3 0.03 0.19 0.77 -0.51 4.01 4.49 1mgwA1 TYR 54 H 0.10 0.45 0.03 -0.55 8.29 8.32 1mgwA1 TYR 54 HA -0.10 0.06 0.51 -0.75 4.56 4.27 1mgwA1 TYR 54 HB2 -0.16 0.07 0.07 -0.04 3.06 3.00 1mgwA1 TYR 54 HB3 -0.41 0.00 0.04 -0.04 2.98 2.57 1mgwA1 TYR 54 HD2 -1.13 0.05 -0.10 -0.04 7.15 5.93 1mgwA1 TYR 54 HE2 -0.35 0.03 0.02 -0.04 6.85 6.51 1mgwA1 TYR 55 H 0.12 0.02 0.01 -0.55 8.29 7.89 1mgwA1 TYR 55 HA 0.16 0.54 1.07 -0.75 4.56 5.58 1mgwA1 TYR 55 HB2 0.20 0.11 0.10 -0.04 3.06 3.43 1mgwA1 TYR 55 HB3 0.27 -0.02 -0.06 -0.04 2.98 3.12 1mgwA1 TYR 55 HD2 0.20 0.10 -0.22 -0.04 7.15 7.20 1mgwA1 TYR 55 HE2 0.22 0.06 -0.12 -0.04 6.85 6.97 1mgwA1 HIS 56 H 0.37 0.49 0.36 -0.55 8.41 9.08 1mgwA1 HIS 56 HA 0.08 0.21 0.89 -0.75 4.63 5.06 1mgwA1 HIS 56 HB2 0.20 -0.06 0.01 -0.04 3.26 3.37 1mgwA1 HIS 56 HB3 -0.16 0.06 -0.05 -0.04 3.20 3.02 1mgwA1 HIS 56 HD2 -0.01 0.28 -0.14 -0.04 6.97 7.04 1mgwA1 HIS 56 HE1 0.01 0.21 -0.11 -0.04 7.75 7.82 1mgwA1 GLU 57 H -0.12 0.59 0.18 -0.55 8.60 8.70 1mgwA1 GLU 57 HA 0.08 0.32 1.16 -0.75 4.29 5.10 1mgwA1 GLU 57 HB2 0.10 -0.03 -0.06 -0.04 2.09 2.06 1mgwA1 GLU 57 HB3 0.07 -0.07 -0.16 -0.04 1.99 1.78 1mgwA1 GLU 57 HG2 0.05 0.14 -0.14 -0.04 2.34 2.35 1mgwA1 GLU 57 HG3 -0.05 -0.02 -0.09 -0.04 2.34 2.14 1mgwA1 TYR 58 H 0.17 0.56 0.34 -0.55 8.29 8.80 1mgwA1 TYR 58 HA -0.03 -0.00 0.88 -0.75 4.56 4.65 1mgwA1 TYR 58 HB2 0.06 -0.02 0.06 -0.04 3.06 3.12 1mgwA1 TYR 58 HB3 0.03 0.06 0.04 -0.04 2.98 3.07 1mgwA1 TYR 58 HD2 -0.32 0.04 -0.14 -0.04 7.15 6.69 1mgwA1 TYR 58 HE2 -0.24 0.03 -0.15 -0.04 6.85 6.45 1mgwA1 THR 59 H 0.13 0.07 0.13 -0.55 8.28 8.06 1mgwA1 THR 59 HA 0.01 0.19 0.55 -0.75 4.39 4.39 1mgwA1 THR 59 HB 0.22 -0.04 0.01 -0.04 4.32 4.47 1mgwA1 THR 59 HG23 -0.03 0.01 -0.28 -0.04 1.22 0.88 1mgwA1 VAL 60 H 0.01 0.72 0.16 -0.55 8.24 8.58 1mgwA1 VAL 60 HA 0.07 0.12 0.63 -0.75 4.13 4.20 1mgwA1 VAL 60 HB 0.08 -0.06 -0.22 -0.04 2.12 1.87 1mgwA1 VAL 60 HG13 0.04 0.01 -0.32 -0.04 0.97 0.65 1mgwA1 VAL 60 HG23 0.13 0.00 -0.21 -0.04 0.95 0.83 1mgwA1 ILE 61 H 0.07 0.14 -0.05 -0.55 8.25 7.85 1mgwA1 ILE 61 HA 0.06 0.11 0.48 -0.75 4.18 4.08 1mgwA1 ILE 61 HB 0.05 -0.05 0.08 -0.04 1.89 1.92 1mgwA1 ILE 61 HG12 0.21 0.07 -0.02 -0.04 1.49 1.71 1mgwA1 ILE 61 HG13 0.18 -0.05 -0.07 -0.04 1.21 1.23 1mgwA1 ILE 61 HG23 0.05 0.00 -0.26 -0.04 0.93 0.68 1mgwA1 ILE 61 HD13 0.09 0.01 -0.01 -0.04 0.88 0.92 1mgwA1 THR 62 H 0.00 0.25 0.20 -0.55 8.28 8.19 1mgwA1 THR 62 HA -0.01 0.15 0.83 -0.75 4.39 4.60 1mgwA1 THR 62 HB -0.02 0.01 0.19 -0.04 4.32 4.45 1mgwA1 THR 62 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.13 1mgwA1 PRO 63 HA 0.01 -0.01 0.39 -0.51 4.44 4.32 1mgwA1 PRO 63 HB2 -0.01 0.04 0.06 -0.04 2.28 2.33 1mgwA1 PRO 63 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 1mgwA1 PRO 63 HG2 -0.02 0.03 0.10 -0.04 2.03 2.09 1mgwA1 PRO 63 HG3 -0.02 0.01 0.06 -0.04 2.03 2.05 1mgwA1 PRO 63 HD2 -0.02 0.09 0.21 -0.04 3.68 3.92 1mgwA1 PRO 63 HD3 -0.01 0.28 0.20 -0.04 3.65 4.07 1mgwA1 GLY 64 H 0.01 0.12 0.18 -0.55 8.43 8.20 1mgwA1 GLY 64 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 1mgwA1 GLY 64 HA3 0.01 0.06 0.40 -0.51 4.01 3.97 1mgwA1 SER 65 H 0.02 0.49 -0.24 -0.55 8.46 8.18 1mgwA1 SER 65 HA 0.01 0.11 0.73 -0.75 4.49 4.59 1mgwA1 SER 65 HB2 -0.00 -0.06 0.04 -0.04 3.95 3.89 1mgwA1 SER 65 HB3 0.02 0.07 0.16 -0.04 3.93 4.14 1mgwA1 PRO 66 HA 0.05 0.12 0.54 -0.51 4.44 4.64 1mgwA1 PRO 66 HB2 0.04 -0.00 0.06 -0.04 2.28 2.33 1mgwA1 PRO 66 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 1mgwA1 PRO 66 HG2 0.03 -0.02 0.03 -0.04 2.03 2.03 1mgwA1 PRO 66 HG3 0.02 0.05 0.09 -0.04 2.03 2.14 1mgwA1 PRO 66 HD2 0.02 0.00 0.25 -0.04 3.68 3.91 1mgwA1 PRO 66 HD3 0.02 0.31 0.32 -0.04 3.65 4.26 1mgwA1 THR 67 H 0.04 0.08 -0.22 -0.55 8.28 7.64 1mgwA1 THR 67 HA 0.11 0.25 0.88 -0.75 4.39 4.88 1mgwA1 THR 67 HB 0.02 -0.09 0.12 -0.04 4.32 4.32 1mgwA1 THR 67 HG23 0.04 0.02 -0.11 -0.04 1.22 1.13 1mgwA1 ARG 68 H -0.10 0.12 0.11 -0.55 8.46 8.04 1mgwA1 ARG 68 HA -0.89 0.05 0.25 -0.75 4.34 2.99 1mgwA1 ARG 68 HB2 -0.56 -0.03 0.14 -0.04 1.90 1.41 1mgwA1 ARG 68 HB3 -0.24 0.01 0.07 -0.04 1.80 1.60 1mgwA1 ARG 68 HG2 -0.40 0.11 -0.15 -0.04 1.67 1.19 1mgwA1 ARG 68 HG3 -1.24 -0.05 -0.00 -0.04 1.67 0.34 1mgwA1 ARG 68 HD2 -0.19 -0.06 -0.02 -0.04 3.22 2.91 1mgwA1 ARG 68 HD3 -0.12 0.07 -0.07 -0.04 3.22 3.06 1mgwA1 GLY 69 H -0.07 -0.02 -0.17 -0.55 8.43 7.63 1mgwA1 GLY 69 HA2 -0.03 0.00 0.27 -0.51 4.01 3.74 1mgwA1 GLY 69 HA3 -0.11 0.13 0.41 -0.51 4.01 3.94 1mgwA1 ALA 70 H -0.23 0.15 0.18 -0.55 8.40 7.96 1mgwA1 ALA 70 HA -1.47 0.14 0.29 -0.75 4.34 2.55 1mgwA1 ALA 70 HB3 -0.33 -0.02 -0.00 -0.04 1.41 1.03 1mgwA1 ARG 71 H -0.25 0.21 -0.02 -0.55 8.46 7.85 1mgwA1 ARG 71 HA -0.35 0.26 0.99 -0.75 4.34 4.49 1mgwA1 ARG 71 HB2 -0.05 0.31 0.10 -0.04 1.90 2.22 1mgwA1 ARG 71 HB3 0.06 -0.02 0.03 -0.04 1.80 1.83 1mgwA1 ARG 71 HG2 -0.13 -0.02 0.08 -0.04 1.67 1.56 1mgwA1 ARG 71 HG3 -0.14 -0.14 -0.01 -0.04 1.67 1.34 1mgwA1 ARG 71 HD2 -0.02 0.05 -0.04 -0.04 3.22 3.17 1mgwA1 ARG 71 HD3 0.09 -0.03 -0.01 -0.04 3.22 3.23 1mgwA1 ARG 72 H -0.27 0.65 0.48 -0.55 8.46 8.77 1mgwA1 ARG 72 HA -0.00 0.18 1.03 -0.75 4.34 4.80 1mgwA1 ARG 72 HB2 -0.21 -0.12 -0.10 -0.04 1.90 1.43 1mgwA1 ARG 72 HB3 -0.01 0.06 -0.08 -0.04 1.80 1.73 1mgwA1 ARG 72 HG2 -0.40 -0.07 -0.84 -0.04 1.67 0.32 1mgwA1 ARG 72 HG3 -0.65 -0.06 -0.25 -0.04 1.67 0.67 1mgwA1 ARG 72 HD2 0.02 -0.05 -0.30 -0.04 3.22 2.84 1mgwA1 ARG 72 HD3 -0.08 0.08 -0.22 -0.04 3.22 2.95 1mgwA1 ILE 73 H 0.16 0.62 0.30 -0.55 8.25 8.77 1mgwA1 ILE 73 HA 0.23 0.31 1.06 -0.75 4.18 5.02 1mgwA1 ILE 73 HB 0.20 -0.01 0.10 -0.04 1.89 2.13 1mgwA1 ILE 73 HG12 0.15 -0.09 -0.14 -0.04 1.49 1.38 1mgwA1 ILE 73 HG13 0.09 0.02 -0.05 -0.04 1.21 1.22 1mgwA1 ILE 73 HG23 0.17 -0.00 -0.25 -0.04 0.93 0.81 1mgwA1 ILE 73 HD13 0.12 0.00 -0.04 -0.04 0.88 0.92 1mgwA1 ILE 74 H 0.25 0.66 0.30 -0.55 8.25 8.90 1mgwA1 ILE 74 HA 0.18 0.36 1.16 -0.75 4.18 5.13 1mgwA1 ILE 74 HB 0.00 -0.07 0.06 -0.04 1.89 1.85 1mgwA1 ILE 74 HG12 -0.88 -0.07 -0.15 -0.04 1.49 0.36 1mgwA1 ILE 74 HG13 -0.36 0.06 -0.14 -0.04 1.21 0.73 1mgwA1 ILE 74 HG23 -0.05 0.00 -0.25 -0.04 0.93 0.60 1mgwA1 ILE 74 HD13 0.10 0.02 -0.40 -0.04 0.88 0.56 1mgwA1 THR 75 H 0.35 0.53 0.31 -0.55 8.28 8.92 1mgwA1 THR 75 HA 0.25 0.14 1.14 -0.75 4.39 5.16 1mgwA1 THR 75 HB 0.14 0.18 0.04 -0.04 4.32 4.64 1mgwA1 THR 75 HG23 0.16 -0.01 -0.07 -0.04 1.22 1.25 1mgwA1 GLY 76 H 0.24 0.78 0.42 -0.55 8.43 9.32 1mgwA1 GLY 76 HA2 -0.02 0.19 0.76 -0.51 4.01 4.43 1mgwA1 GLY 76 HA3 0.32 -0.06 0.35 -0.51 4.01 4.10 1mgwA1 GLN 77 H -1.33 0.09 0.17 -0.55 8.47 6.85 1mgwA1 GLN 77 HA -0.22 0.16 0.49 -0.75 4.36 4.04 1mgwA1 GLN 77 HB2 -0.64 -0.07 0.10 -0.04 2.15 1.50 1mgwA1 GLN 77 HB3 -0.24 -0.02 0.07 -0.04 2.02 1.79 1mgwA1 GLN 77 HG2 -1.36 0.14 0.20 -0.04 2.40 1.34 1mgwA1 GLN 77 HG3 -0.56 -0.06 0.08 -0.04 2.39 1.81 1mgwA1 GLN 77 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.86 1mgwA1 GLN 77 HE22 -0.14 0.29 0.14 -0.04 7.69 7.94 1mgwA1 GLN 78 H 0.01 -0.00 -0.13 -0.55 8.47 7.80 1mgwA1 GLN 78 HA 0.07 0.13 0.54 -0.75 4.36 4.35 1mgwA1 GLN 78 HB2 0.14 0.01 -0.02 -0.04 2.15 2.24 1mgwA1 GLN 78 HB3 0.14 0.00 0.09 -0.04 2.02 2.21 1mgwA1 GLN 78 HG2 0.19 -0.05 0.02 -0.04 2.40 2.52 1mgwA1 GLN 78 HG3 0.15 0.03 0.01 -0.04 2.39 2.53 1mgwA1 GLN 78 HE21 0.07 0.01 -0.01 -0.04 6.97 7.00 1mgwA1 GLN 78 HE22 0.10 0.01 0.00 -0.04 7.69 7.76 1mgwA1 TRP 79 H 0.27 0.09 0.16 -0.55 7.97 7.94 1mgwA1 TRP 79 HA -0.08 0.05 0.42 -0.75 4.62 4.25 1mgwA1 TRP 79 HB2 -0.05 0.03 0.17 -0.04 3.23 3.34 1mgwA1 TRP 79 HB3 -0.04 -0.02 0.15 -0.04 3.23 3.28 1mgwA1 TRP 79 HD1 -0.06 -0.01 -0.10 -0.04 7.22 7.00 1mgwA1 TRP 79 HE1 -0.09 -0.01 -0.03 -0.04 10.20 10.03 1mgwA1 TRP 79 HE3 -0.08 0.03 0.05 -0.04 7.59 7.55 1mgwA1 TRP 79 HZ2 -0.10 -0.00 -0.00 -0.04 7.44 7.29 1mgwA1 TRP 79 HZ3 -0.07 0.03 0.02 -0.04 7.13 7.06 1mgwA1 TRP 79 HH2 -0.08 0.01 0.01 -0.04 7.19 7.09 1mgwA1 GLN 80 H -0.62 0.15 0.18 -0.55 8.47 7.63 1mgwA1 GLN 80 HA -0.69 0.01 0.32 -0.75 4.36 3.24 1mgwA1 GLN 80 HB2 -0.21 0.15 -0.10 -0.04 2.15 1.95 1mgwA1 GLN 80 HB3 -0.22 -0.04 0.25 -0.04 2.02 1.97 1mgwA1 GLN 80 HG2 -1.60 0.02 0.07 -0.04 2.40 0.84 1mgwA1 GLN 80 HG3 -1.78 -0.05 -0.08 -0.04 2.39 0.45 1mgwA1 GLN 80 HE21 -0.11 0.00 -0.02 -0.04 6.97 6.80 1mgwA1 GLN 80 HE22 -0.66 0.03 0.00 -0.04 7.69 7.02 1mgwA1 GLU 81 H -0.04 0.46 -0.40 -0.55 8.60 8.07 1mgwA1 GLU 81 HA -0.06 0.16 0.65 -0.75 4.29 4.28 1mgwA1 GLU 81 HB2 0.10 0.02 -0.16 -0.04 2.09 2.00 1mgwA1 GLU 81 HB3 0.10 -0.03 0.08 -0.04 1.99 2.10 1mgwA1 GLU 81 HG2 0.11 0.01 -0.09 -0.04 2.34 2.33 1mgwA1 GLU 81 HG3 0.15 0.05 -0.03 -0.04 2.34 2.46 1mgwA1 ASP 82 H -0.03 0.44 0.14 -0.55 8.40 8.40 1mgwA1 ASP 82 HA 0.08 0.25 1.12 -0.75 4.63 5.33 1mgwA1 ASP 82 HB2 0.20 -0.02 0.06 -0.04 2.71 2.91 1mgwA1 ASP 82 HB3 0.12 0.01 -0.02 -0.04 2.70 2.78 1mgwA1 TYR 83 H 0.27 0.80 0.42 -0.55 8.29 9.23 1mgwA1 TYR 83 HA 0.15 0.21 1.16 -0.75 4.56 5.33 1mgwA1 TYR 83 HB2 -0.01 -0.05 0.03 -0.04 3.06 2.99 1mgwA1 TYR 83 HB3 0.16 -0.02 -0.08 -0.04 2.98 3.00 1mgwA1 TYR 83 HD2 0.10 0.09 -0.24 -0.04 7.15 7.05 1mgwA1 TYR 83 HE2 0.24 0.00 -0.12 -0.04 6.85 6.94 1mgwA1 TYR 84 H 0.35 0.71 0.39 -0.55 8.29 9.19 1mgwA1 TYR 84 HA 0.08 0.30 1.14 -0.75 4.56 5.32 1mgwA1 TYR 84 HB2 -0.00 -0.00 -0.01 -0.04 3.06 3.01 1mgwA1 TYR 84 HB3 0.01 -0.01 0.12 -0.04 2.98 3.06 1mgwA1 TYR 84 HD2 -0.04 0.06 -0.04 -0.04 7.15 7.08 1mgwA1 TYR 84 HE2 -0.09 -0.01 -0.06 -0.04 6.85 6.64 1mgwA1 THR 85 H -0.31 0.64 0.39 -0.55 8.28 8.45 1mgwA1 THR 85 HA -0.57 0.26 0.88 -0.75 4.39 4.20 1mgwA1 THR 85 HB -1.38 0.14 0.07 -0.04 4.32 3.10 1mgwA1 THR 85 HG23 -0.52 0.02 0.05 -0.04 1.22 0.73 1mgwA1 ALA 86 H -0.52 0.24 0.12 -0.55 8.40 7.69 1mgwA1 ALA 86 HA -0.47 0.17 0.93 -0.75 4.34 4.22 1mgwA1 ALA 86 HB3 -0.25 0.02 0.05 -0.04 1.41 1.20 1mgwA1 ASP 87 H -0.42 -0.02 -0.09 -0.55 8.40 7.32 1mgwA1 ASP 87 HA -0.17 0.27 0.95 -0.75 4.63 4.92 1mgwA1 ASP 87 HB2 -0.09 0.07 0.14 -0.04 2.71 2.79 1mgwA1 ASP 87 HB3 -0.14 0.10 -0.17 -0.04 2.70 2.45 1mgwA1 HIS 88 H -0.51 0.74 0.09 -0.55 8.41 8.19 1mgwA1 HIS 88 HA -0.50 0.10 0.31 -0.75 4.63 3.78 1mgwA1 HIS 88 HB2 -0.08 0.13 -0.20 -0.04 3.26 3.07 1mgwA1 HIS 88 HB3 0.02 0.01 0.20 -0.04 3.20 3.38 1mgwA1 HIS 88 HD2 -0.08 0.01 -0.13 -0.04 6.97 6.72 1mgwA1 HIS 88 HE1 -0.06 0.01 -0.16 -0.04 7.75 7.49 1mgwA1 TYR 89 H -0.57 0.01 -0.18 -0.55 8.29 7.00 1mgwA1 TYR 89 HA -0.63 0.00 0.18 -0.75 4.56 3.36 1mgwA1 TYR 89 HB2 0.10 0.18 0.02 -0.04 3.06 3.32 1mgwA1 TYR 89 HB3 0.26 -0.08 0.05 -0.04 2.98 3.17 1mgwA1 TYR 89 HD2 0.05 0.13 -0.24 -0.04 7.15 7.04 1mgwA1 TYR 89 HE2 0.01 0.02 -0.15 -0.04 6.85 6.69 1mgwA1 ALA 90 H -0.12 0.30 -0.50 -0.55 8.40 7.54 1mgwA1 ALA 90 HA 0.02 0.11 0.56 -0.75 4.34 4.27 1mgwA1 ALA 90 HB3 -0.04 0.00 0.06 -0.04 1.41 1.39 1mgwA1 SER 91 H -0.30 0.03 -0.11 -0.55 8.46 7.53 1mgwA1 SER 91 HA -0.03 0.19 0.35 -0.75 4.49 4.25 1mgwA1 SER 91 HB2 -0.03 0.05 0.05 -0.04 3.95 3.99 1mgwA1 SER 91 HB3 -0.05 0.13 -0.08 -0.04 3.93 3.89 1mgwA1 PHE 92 H 0.12 0.31 0.15 -0.55 8.34 8.36 1mgwA1 PHE 92 HA -0.05 0.30 1.00 -0.75 4.62 5.11 1mgwA1 PHE 92 HB2 -0.04 0.04 -0.12 -0.04 3.15 2.99 1mgwA1 PHE 92 HB3 0.05 0.01 -0.16 -0.04 3.06 2.92 1mgwA1 PHE 92 HD2 -0.03 0.02 -0.36 -0.04 7.28 6.86 1mgwA1 PHE 92 HE2 -0.06 0.02 -0.19 -0.04 7.38 7.11 1mgwA1 PHE 92 HZ -0.25 -0.02 -0.14 -0.04 7.32 6.87 1mgwA1 ARG 93 H 0.23 0.54 0.33 -0.55 8.46 9.01 1mgwA1 ARG 93 HA 0.18 0.21 0.61 -0.75 4.34 4.58 1mgwA1 ARG 93 HB2 0.15 -0.04 -0.06 -0.04 1.90 1.90 1mgwA1 ARG 93 HB3 0.11 -0.02 -0.41 -0.04 1.80 1.44 1mgwA1 ARG 93 HG2 0.08 -0.02 -0.20 -0.04 1.67 1.49 1mgwA1 ARG 93 HG3 0.07 -0.02 -0.44 -0.04 1.67 1.23 1mgwA1 ARG 93 HD2 0.06 0.09 -0.22 -0.04 3.22 3.11 1mgwA1 ARG 93 HD3 0.04 -0.00 -0.11 -0.04 3.22 3.10 1mgwA1 ARG 94 H 0.18 0.84 0.27 -0.55 8.46 9.21 1mgwA1 ARG 94 HA 0.00 0.12 0.72 -0.75 4.34 4.43 1mgwA1 ARG 94 HB2 0.22 -0.04 0.07 -0.04 1.90 2.11 1mgwA1 ARG 94 HB3 0.09 0.01 0.09 -0.04 1.80 1.95 1mgwA1 ARG 94 HG2 -0.03 0.06 -0.18 -0.04 1.67 1.47 1mgwA1 ARG 94 HG3 -0.36 0.11 0.12 -0.04 1.67 1.49 1mgwA1 ARG 94 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1mgwA1 ARG 94 HD3 0.07 -0.03 -0.02 -0.04 3.22 3.21 1mgwA1 VAL 95 H -0.08 0.67 0.41 -0.55 8.24 8.69 1mgwA1 VAL 95 HA -0.09 0.16 0.54 -0.75 4.13 3.99 1mgwA1 VAL 95 HB -0.23 0.03 0.19 -0.04 2.12 2.07 1mgwA1 VAL 95 HG13 -0.65 -0.03 -0.21 -0.04 0.97 0.04 1mgwA1 VAL 95 HG23 -0.06 0.00 -0.11 -0.04 0.95 0.74 1mgwA1 ASP 96 H -0.08 0.66 0.34 -0.55 8.40 8.77 1mgwA1 ASP 96 HA 0.03 0.19 0.89 -0.75 4.63 4.98 1mgwA1 ASP 96 HB2 0.01 0.10 0.02 -0.04 2.71 2.80 1mgwA1 ASP 96 HB3 -0.00 -0.13 0.15 -0.04 2.70 2.68 1mgwA1 PHE 97 H 0.23 0.33 0.15 -0.55 8.34 8.50 1mgwA1 PHE 97 HA -0.04 0.07 0.43 -0.75 4.62 4.32 1mgwA1 PHE 97 HB2 -0.10 0.02 0.13 -0.04 3.15 3.16 1mgwA1 PHE 97 HB3 -0.18 0.03 0.11 -0.04 3.06 2.98 1mgwA1 PHE 97 HD2 -0.24 0.06 0.10 -0.04 7.28 7.16 1mgwA1 PHE 97 HE2 -0.10 0.08 0.03 -0.04 7.38 7.34 1mgwA1 PHE 97 HZ -0.07 -0.00 -0.03 -0.04 7.32 7.17 1mgwA1 ALA 98 H 0.07 0.02 -0.41 -0.55 8.40 7.54 1mgwA1 ALA 98 HA 0.04 0.21 0.69 -0.75 4.34 4.52 1mgwA1 ALA 98 HB3 0.05 0.00 0.05 -0.04 1.41 1.47 1mgwA1 CYS 99 H 0.03 0.31 -0.27 -0.55 8.50 8.02 1mgwA1 CYS 99 HA 0.02 0.31 0.63 -0.75 4.58 4.79 1mgwA1 CYS 99 HB2 0.02 0.03 0.06 -0.04 2.97 3.04 1mgwA1 CYS 99 HB3 0.02 0.12 -0.20 -0.04 2.97 2.87