============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 13 1.000 -2.079 -11.839 -1.571 -99.200 -91.000 PHE 39 1.000 2.771 -17.269 1.994 -99.200 -91.000 TYR 48 0.840 13.781 -6.775 -7.311 -99.200 -91.000 TYR 62 0.840 19.513 -8.061 -2.049 -99.200 -91.000 PHE 69 1.000 6.284 -8.929 -10.443 -99.200 -91.000 HIS 90 0.900 -8.501 -41.944 -2.757 -99.200 -91.000 HIS 91 0.900 -5.745 -48.115 -6.152 -99.200 -91.000 HIS 92 0.900 -12.658 -49.125 -4.555 -99.200 -91.000 HIS 93 0.900 -7.443 -53.526 -8.541 -99.200 -91.000 HIS 94 0.900 -7.035 -57.587 -4.800 -99.200 -91.000 HIS 95 0.900 -3.589 -50.618 -1.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uelA13 MET 1 HA -0.00 -0.13 0.23 -0.75 4.52 3.86 1uelA13 MET 1 HB2 -0.01 -0.05 0.08 -0.04 2.15 2.13 1uelA13 MET 1 HB3 -0.01 0.04 0.07 -0.04 2.03 2.09 1uelA13 MET 1 HG2 -0.01 0.02 -0.43 -0.04 2.63 2.17 1uelA13 MET 1 HG3 -0.01 -0.05 -0.06 -0.04 2.56 2.41 1uelA13 MET 1 HE3 -0.04 -0.01 -0.29 -0.04 2.10 1.72 1uelA13 GLN 2 H -0.00 0.09 0.03 -0.55 8.47 8.04 1uelA13 GLN 2 HA -0.00 0.15 0.41 -0.75 4.36 4.16 1uelA13 GLN 2 HB2 0.01 0.01 0.16 -0.04 2.15 2.28 1uelA13 GLN 2 HB3 0.01 0.00 -0.09 -0.04 2.02 1.90 1uelA13 GLN 2 HG2 0.00 -0.00 -0.08 -0.04 2.40 2.28 1uelA13 GLN 2 HG3 0.00 -0.03 0.02 -0.04 2.39 2.34 1uelA13 GLN 2 HE21 0.00 -0.03 0.02 -0.04 6.97 6.93 1uelA13 GLN 2 HE22 0.01 0.00 -0.00 -0.04 7.69 7.65 1uelA13 VAL 3 H -0.01 0.60 0.33 -0.55 8.24 8.60 1uelA13 VAL 3 HA -0.02 0.08 0.52 -0.75 4.13 3.95 1uelA13 VAL 3 HB -0.02 0.01 0.14 -0.04 2.12 2.21 1uelA13 VAL 3 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 1uelA13 VAL 3 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.78 1uelA13 THR 4 H 0.02 0.31 0.27 -0.55 8.28 8.33 1uelA13 THR 4 HA 0.04 0.09 0.90 -0.75 4.39 4.67 1uelA13 THR 4 HB 0.12 0.12 0.21 -0.04 4.32 4.73 1uelA13 THR 4 HG23 0.05 0.00 -0.09 -0.04 1.22 1.15 1uelA13 LEU 5 H 0.05 0.74 0.36 -0.55 8.37 8.98 1uelA13 LEU 5 HA 0.09 0.19 0.84 -0.75 4.35 4.71 1uelA13 LEU 5 HB2 0.10 -0.08 -0.10 -0.04 1.64 1.51 1uelA13 LEU 5 HB3 0.03 -0.00 -0.08 -0.04 1.64 1.54 1uelA13 LEU 5 HG 0.02 0.05 -0.28 -0.04 1.64 1.39 1uelA13 LEU 5 HD13 -0.07 -0.01 -0.20 -0.04 0.93 0.61 1uelA13 LEU 5 HD23 -0.00 0.03 -0.39 -0.04 0.89 0.49 1uelA13 LYS 6 H 0.09 0.44 0.38 -0.55 8.42 8.78 1uelA13 LYS 6 HA -0.10 0.29 0.90 -0.75 4.32 4.66 1uelA13 LYS 6 HB2 -0.45 -0.00 -0.08 -0.04 1.87 1.30 1uelA13 LYS 6 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 1uelA13 LYS 6 HG2 -0.09 0.03 -0.09 -0.04 1.46 1.26 1uelA13 LYS 6 HG3 -0.19 0.10 0.02 -0.04 1.46 1.35 1uelA13 LYS 6 HD2 -0.69 -0.00 -0.07 -0.04 1.69 0.88 1uelA13 LYS 6 HD3 -0.60 -0.05 -0.07 -0.04 1.68 0.92 1uelA13 LYS 6 HE2 -0.18 0.06 -0.11 -0.04 2.99 2.71 1uelA13 LYS 6 HE3 -0.24 -0.02 -0.04 -0.04 2.99 2.65 1uelA13 THR 7 H -0.02 0.64 0.26 -0.55 8.28 8.61 1uelA13 THR 7 HA 0.10 0.40 0.85 -0.75 4.39 4.98 1uelA13 THR 7 HB 0.19 -0.00 0.16 -0.04 4.32 4.62 1uelA13 THR 7 HG23 0.22 0.07 -0.15 -0.04 1.22 1.32 1uelA13 LEU 8 H 0.11 0.26 0.25 -0.55 8.37 8.44 1uelA13 LEU 8 HA 0.04 0.13 0.56 -0.75 4.35 4.33 1uelA13 LEU 8 HB2 0.06 0.00 0.13 -0.04 1.64 1.79 1uelA13 LEU 8 HB3 0.04 0.04 0.11 -0.04 1.64 1.79 1uelA13 LEU 8 HG 0.08 0.05 0.18 -0.04 1.64 1.91 1uelA13 LEU 8 HD13 0.04 0.01 0.03 -0.04 0.93 0.97 1uelA13 LEU 8 HD23 0.05 0.01 -0.04 -0.04 0.89 0.87 1uelA13 GLN 9 H 0.07 0.02 -0.20 -0.55 8.47 7.82 1uelA13 GLN 9 HA 0.02 0.17 0.58 -0.75 4.36 4.38 1uelA13 GLN 9 HB2 0.08 -0.05 0.03 -0.04 2.15 2.16 1uelA13 GLN 9 HB3 0.04 0.06 0.13 -0.04 2.02 2.21 1uelA13 GLN 9 HG2 0.04 0.05 -0.03 -0.04 2.40 2.42 1uelA13 GLN 9 HG3 0.07 -0.06 0.02 -0.04 2.39 2.39 1uelA13 GLN 9 HE21 0.10 -0.03 -0.00 -0.04 6.97 6.99 1uelA13 GLN 9 HE22 0.06 0.03 0.00 -0.04 7.69 7.74 1uelA13 GLN 10 H 0.01 0.29 -0.65 -0.55 8.47 7.57 1uelA13 GLN 10 HA -0.05 0.12 0.25 -0.75 4.36 3.92 1uelA13 GLN 10 HB2 -0.03 0.12 0.07 -0.04 2.15 2.27 1uelA13 GLN 10 HB3 -0.05 -0.04 0.15 -0.04 2.02 2.04 1uelA13 GLN 10 HG2 -0.02 0.02 -0.04 -0.04 2.40 2.33 1uelA13 GLN 10 HG3 -0.01 0.02 -0.34 -0.04 2.39 2.03 1uelA13 GLN 10 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 1uelA13 GLN 10 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.59 1uelA13 GLN 11 H -0.02 -0.11 -0.27 -0.55 8.47 7.52 1uelA13 GLN 11 HA -0.19 0.17 0.67 -0.75 4.36 4.25 1uelA13 GLN 11 HB2 0.04 -0.10 -0.04 -0.04 2.15 2.01 1uelA13 GLN 11 HB3 -0.32 0.06 0.02 -0.04 2.02 1.74 1uelA13 GLN 11 HG2 -0.04 0.07 -0.05 -0.04 2.40 2.33 1uelA13 GLN 11 HG3 0.01 0.02 -0.21 -0.04 2.39 2.17 1uelA13 GLN 11 HE21 0.10 0.02 -0.01 -0.04 6.97 7.04 1uelA13 GLN 11 HE22 0.19 0.00 -0.02 -0.04 7.69 7.82 1uelA13 THR 12 H -0.52 0.22 0.20 -0.55 8.28 7.63 1uelA13 THR 12 HA -0.26 0.24 0.95 -0.75 4.39 4.57 1uelA13 THR 12 HB -0.20 0.09 0.12 -0.04 4.32 4.29 1uelA13 THR 12 HG23 -0.29 -0.00 -0.14 -0.04 1.22 0.75 1uelA13 PHE 13 H -0.05 0.60 0.32 -0.55 8.34 8.65 1uelA13 PHE 13 HA -0.03 0.13 0.69 -0.75 4.62 4.65 1uelA13 PHE 13 HB2 -0.08 -0.03 -0.11 -0.04 3.15 2.89 1uelA13 PHE 13 HB3 -0.05 0.02 0.09 -0.04 3.06 3.08 1uelA13 PHE 13 HD2 -0.06 -0.01 -0.12 -0.04 7.28 7.05 1uelA13 PHE 13 HE2 -0.00 -0.03 -0.10 -0.04 7.38 7.21 1uelA13 PHE 13 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.22 1uelA13 LYS 14 H 0.15 0.23 0.19 -0.55 8.42 8.44 1uelA13 LYS 14 HA 0.05 0.22 0.76 -0.75 4.32 4.60 1uelA13 LYS 14 HB2 0.02 0.03 -0.15 -0.04 1.87 1.73 1uelA13 LYS 14 HB3 0.03 0.05 -0.11 -0.04 1.79 1.72 1uelA13 LYS 14 HG2 0.04 -0.04 -0.00 -0.04 1.46 1.42 1uelA13 LYS 14 HG3 0.03 -0.02 -0.20 -0.04 1.46 1.22 1uelA13 LYS 14 HD2 0.02 0.00 -0.11 -0.04 1.69 1.55 1uelA13 LYS 14 HD3 0.02 0.03 -0.07 -0.04 1.68 1.62 1uelA13 LYS 14 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 1uelA13 LYS 14 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.88 1uelA13 ILE 15 H 0.01 0.75 0.09 -0.55 8.25 8.54 1uelA13 ILE 15 HA -0.01 0.08 0.70 -0.75 4.18 4.19 1uelA13 ILE 15 HB -0.02 0.04 0.01 -0.04 1.89 1.88 1uelA13 ILE 15 HG12 -0.04 0.01 -0.48 -0.04 1.49 0.94 1uelA13 ILE 15 HG13 -0.07 -0.04 -0.18 -0.04 1.21 0.87 1uelA13 ILE 15 HG23 -0.03 0.00 -0.23 -0.04 0.93 0.64 1uelA13 ILE 15 HD13 -0.06 0.00 -0.12 -0.04 0.88 0.67 1uelA13 ASP 16 H -0.01 0.17 0.02 -0.55 8.40 8.03 1uelA13 ASP 16 HA -0.01 0.16 0.53 -0.75 4.63 4.56 1uelA13 ASP 16 HB2 -0.00 -0.04 0.02 -0.04 2.71 2.65 1uelA13 ASP 16 HB3 -0.00 -0.02 0.12 -0.04 2.70 2.75 1uelA13 ILE 17 H -0.01 0.81 0.28 -0.55 8.25 8.78 1uelA13 ILE 17 HA -0.01 0.06 0.71 -0.75 4.18 4.18 1uelA13 ILE 17 HB -0.02 -0.00 -0.16 -0.04 1.89 1.67 1uelA13 ILE 17 HG12 -0.01 -0.07 -0.16 -0.04 1.49 1.21 1uelA13 ILE 17 HG13 -0.01 0.11 -0.30 -0.04 1.21 0.97 1uelA13 ILE 17 HG23 -0.02 0.03 -0.03 -0.04 0.93 0.88 1uelA13 ILE 17 HD13 -0.01 -0.05 -0.13 -0.04 0.88 0.65 1uelA13 ASP 18 H -0.01 0.08 0.07 -0.55 8.40 8.00 1uelA13 ASP 18 HA -0.00 0.23 0.63 -0.75 4.63 4.73 1uelA13 ASP 18 HB2 -0.00 -0.06 0.18 -0.04 2.71 2.79 1uelA13 ASP 18 HB3 -0.00 -0.06 0.06 -0.04 2.70 2.65 1uelA13 PRO 19 HA -0.00 0.09 0.26 -0.51 4.44 4.27 1uelA13 PRO 19 HB2 -0.00 -0.02 0.01 -0.04 2.28 2.22 1uelA13 PRO 19 HB3 -0.01 0.10 0.05 -0.04 2.02 2.12 1uelA13 PRO 19 HG2 -0.00 -0.04 0.08 -0.04 2.03 2.02 1uelA13 PRO 19 HG3 -0.00 0.08 0.09 -0.04 2.03 2.15 1uelA13 PRO 19 HD2 -0.00 0.02 0.26 -0.04 3.68 3.91 1uelA13 PRO 19 HD3 -0.01 0.51 0.34 -0.04 3.65 4.45 1uelA13 GLU 20 H -0.00 0.12 -0.16 -0.55 8.60 8.01 1uelA13 GLU 20 HA -0.00 0.05 0.59 -0.75 4.29 4.18 1uelA13 GLU 20 HB2 -0.00 -0.02 0.02 -0.04 2.09 2.05 1uelA13 GLU 20 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 1uelA13 GLU 20 HG2 -0.00 0.02 0.03 -0.04 2.34 2.34 1uelA13 GLU 20 HG3 -0.00 0.02 0.05 -0.04 2.34 2.36 1uelA13 GLU 21 H 0.00 0.27 -0.41 -0.55 8.60 7.92 1uelA13 GLU 21 HA 0.01 0.11 0.64 -0.75 4.29 4.29 1uelA13 GLU 21 HB2 0.00 0.20 0.12 -0.04 2.09 2.37 1uelA13 GLU 21 HB3 0.00 -0.17 0.20 -0.04 1.99 1.98 1uelA13 GLU 21 HG2 0.00 -0.07 -0.01 -0.04 2.34 2.22 1uelA13 GLU 21 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 1uelA13 THR 22 H 0.01 0.05 0.13 -0.55 8.28 7.93 1uelA13 THR 22 HA 0.04 0.16 0.60 -0.75 4.39 4.43 1uelA13 THR 22 HB 0.03 0.25 0.03 -0.04 4.32 4.59 1uelA13 THR 22 HG23 0.02 0.02 -0.15 -0.04 1.22 1.07 1uelA13 VAL 23 H 0.05 0.68 0.19 -0.55 8.24 8.62 1uelA13 VAL 23 HA 0.01 0.04 0.49 -0.75 4.13 3.91 1uelA13 VAL 23 HB 0.04 0.12 0.04 -0.04 2.12 2.28 1uelA13 VAL 23 HG13 -0.02 0.01 -0.22 -0.04 0.97 0.69 1uelA13 VAL 23 HG23 0.05 0.01 -0.12 -0.04 0.95 0.84 1uelA13 LYS 24 H 0.02 0.60 0.07 -0.55 8.42 8.55 1uelA13 LYS 24 HA 0.01 0.09 0.46 -0.75 4.32 4.13 1uelA13 LYS 24 HB2 0.02 -0.01 0.05 -0.04 1.87 1.88 1uelA13 LYS 24 HB3 0.02 -0.01 0.07 -0.04 1.79 1.82 1uelA13 LYS 24 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.26 1uelA13 LYS 24 HG3 0.01 0.00 -0.00 -0.04 1.46 1.43 1uelA13 LYS 24 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 1uelA13 LYS 24 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.59 1uelA13 LYS 24 HE2 0.02 0.05 -0.10 -0.04 2.99 2.91 1uelA13 LYS 24 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1uelA13 ALA 25 H 0.01 0.05 -0.35 -0.55 8.40 7.56 1uelA13 ALA 25 HA 0.00 0.05 0.50 -0.75 4.34 4.14 1uelA13 ALA 25 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 1uelA13 LEU 26 H -0.00 0.50 -0.14 -0.55 8.37 8.18 1uelA13 LEU 26 HA -0.02 0.02 0.45 -0.75 4.35 4.04 1uelA13 LEU 26 HB2 -0.02 0.01 0.04 -0.04 1.64 1.63 1uelA13 LEU 26 HB3 -0.01 0.13 0.19 -0.04 1.64 1.91 1uelA13 LEU 26 HG -0.03 0.02 -0.21 -0.04 1.64 1.38 1uelA13 LEU 26 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1uelA13 LEU 26 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.72 1uelA13 LYS 27 H -0.01 0.64 -0.10 -0.55 8.42 8.41 1uelA13 LYS 27 HA -0.01 0.01 0.35 -0.75 4.32 3.92 1uelA13 LYS 27 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 1uelA13 LYS 27 HB3 0.02 -0.02 0.02 -0.04 1.79 1.76 1uelA13 LYS 27 HG2 0.00 -0.05 -0.10 -0.04 1.46 1.27 1uelA13 LYS 27 HG3 0.00 0.12 -0.05 -0.04 1.46 1.49 1uelA13 LYS 27 HD2 0.03 0.16 -0.08 -0.04 1.69 1.75 1uelA13 LYS 27 HD3 0.02 -0.09 -0.24 -0.04 1.68 1.32 1uelA13 LYS 27 HE2 0.01 -0.16 -0.11 -0.04 2.99 2.69 1uelA13 LYS 27 HE3 0.01 -0.09 -0.01 -0.04 2.99 2.86 1uelA13 GLU 28 H 0.00 0.52 -0.24 -0.55 8.60 8.34 1uelA13 GLU 28 HA 0.00 -0.04 0.49 -0.75 4.29 3.99 1uelA13 GLU 28 HB2 0.00 -0.07 0.10 -0.04 2.09 2.09 1uelA13 GLU 28 HB3 0.00 0.10 0.23 -0.04 1.99 2.28 1uelA13 GLU 28 HG2 -0.00 -0.09 0.05 -0.04 2.34 2.26 1uelA13 GLU 28 HG3 -0.00 0.14 0.04 -0.04 2.34 2.47 1uelA13 LYS 29 H -0.01 0.58 -0.09 -0.55 8.42 8.34 1uelA13 LYS 29 HA -0.02 -0.00 0.40 -0.75 4.32 3.95 1uelA13 LYS 29 HB2 -0.01 0.02 0.13 -0.04 1.87 1.96 1uelA13 LYS 29 HB3 -0.02 0.08 0.10 -0.04 1.79 1.91 1uelA13 LYS 29 HG2 -0.02 0.13 -0.04 -0.04 1.46 1.49 1uelA13 LYS 29 HG3 -0.02 -0.05 -0.05 -0.04 1.46 1.29 1uelA13 LYS 29 HD2 -0.02 -0.06 0.07 -0.04 1.69 1.65 1uelA13 LYS 29 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.60 1uelA13 LYS 29 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 1uelA13 LYS 29 HE3 -0.01 -0.00 0.06 -0.04 2.99 3.00 1uelA13 ILE 30 H -0.04 0.61 -0.10 -0.55 8.25 8.17 1uelA13 ILE 30 HA -0.10 -0.00 0.45 -0.75 4.18 3.78 1uelA13 ILE 30 HB -0.05 0.11 0.08 -0.04 1.89 1.99 1uelA13 ILE 30 HG12 -0.14 -0.04 -0.10 -0.04 1.49 1.17 1uelA13 ILE 30 HG13 -0.07 0.05 -0.07 -0.04 1.21 1.08 1uelA13 ILE 30 HG23 -0.25 -0.00 -0.18 -0.04 0.93 0.46 1uelA13 ILE 30 HD13 -0.07 -0.02 -0.23 -0.04 0.88 0.51 1uelA13 GLU 31 H -0.01 0.62 -0.12 -0.55 8.60 8.55 1uelA13 GLU 31 HA 0.05 0.16 0.29 -0.75 4.29 4.04 1uelA13 GLU 31 HB2 0.04 0.07 0.13 -0.04 2.09 2.28 1uelA13 GLU 31 HB3 0.01 0.08 0.20 -0.04 1.99 2.24 1uelA13 GLU 31 HG2 0.03 -0.08 -0.14 -0.04 2.34 2.11 1uelA13 GLU 31 HG3 0.03 -0.23 0.09 -0.04 2.34 2.18 1uelA13 SER 32 H -0.01 0.62 -0.14 -0.55 8.46 8.39 1uelA13 SER 32 HA -0.00 -0.05 0.38 -0.75 4.49 4.07 1uelA13 SER 32 HB2 -0.01 0.01 0.11 -0.04 3.95 4.03 1uelA13 SER 32 HB3 -0.02 0.12 0.17 -0.04 3.93 4.16 1uelA13 GLU 33 H -0.04 0.52 -0.12 -0.55 8.60 8.42 1uelA13 GLU 33 HA -0.04 0.01 0.44 -0.75 4.29 3.95 1uelA13 GLU 33 HB2 -0.05 0.03 0.15 -0.04 2.09 2.18 1uelA13 GLU 33 HB3 -0.09 0.02 0.18 -0.04 1.99 2.06 1uelA13 GLU 33 HG2 -0.08 -0.00 0.02 -0.04 2.34 2.24 1uelA13 GLU 33 HG3 -0.11 -0.00 -0.15 -0.04 2.34 2.04 1uelA13 LYS 34 H -0.06 0.67 0.05 -0.55 8.42 8.53 1uelA13 LYS 34 HA -0.06 0.04 0.43 -0.75 4.32 3.97 1uelA13 LYS 34 HB2 0.07 0.10 -0.02 -0.04 1.87 1.98 1uelA13 LYS 34 HB3 0.13 -0.08 0.04 -0.04 1.79 1.84 1uelA13 LYS 34 HG2 -0.23 0.09 0.06 -0.04 1.46 1.34 1uelA13 LYS 34 HG3 -0.49 -0.06 -0.07 -0.04 1.46 0.79 1uelA13 LYS 34 HD2 -0.27 0.03 -0.17 -0.04 1.69 1.23 1uelA13 LYS 34 HD3 -0.51 -0.04 -0.08 -0.04 1.68 1.01 1uelA13 LYS 34 HE2 -0.55 -0.04 -0.08 -0.04 2.99 2.29 1uelA13 LYS 34 HE3 -0.20 0.02 -0.01 -0.04 2.99 2.76 1uelA13 GLY 35 H 0.01 0.35 -0.28 -0.55 8.43 7.96 1uelA13 GLY 35 HA2 0.01 0.07 0.36 -0.51 4.01 3.94 1uelA13 GLY 35 HA3 0.01 0.05 0.59 -0.51 4.01 4.15 1uelA13 LYS 36 H 0.01 0.18 0.10 -0.55 8.42 8.16 1uelA13 LYS 36 HA 0.03 0.07 0.13 -0.75 4.32 3.80 1uelA13 LYS 36 HB2 0.00 0.01 0.05 -0.04 1.87 1.89 1uelA13 LYS 36 HB3 0.01 -0.02 0.03 -0.04 1.79 1.76 1uelA13 LYS 36 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 1uelA13 LYS 36 HG3 0.01 0.05 0.06 -0.04 1.46 1.53 1uelA13 LYS 36 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1uelA13 LYS 36 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1uelA13 LYS 36 HE2 0.00 0.03 0.02 -0.04 2.99 3.01 1uelA13 LYS 36 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1uelA13 ASP 37 H -0.00 0.05 -0.24 -0.55 8.40 7.66 1uelA13 ASP 37 HA -0.03 0.08 0.39 -0.75 4.63 4.33 1uelA13 ASP 37 HB2 -0.01 0.00 0.01 -0.04 2.71 2.67 1uelA13 ASP 37 HB3 -0.03 0.06 -0.01 -0.04 2.70 2.69 1uelA13 ALA 38 H -0.01 0.14 -0.38 -0.55 8.40 7.61 1uelA13 ALA 38 HA -0.20 0.09 0.58 -0.75 4.34 4.04 1uelA13 ALA 38 HB3 0.02 0.02 -0.01 -0.04 1.41 1.39 1uelA13 PHE 39 H 0.09 0.51 -0.14 -0.55 8.34 8.25 1uelA13 PHE 39 HA -0.01 0.15 0.64 -0.75 4.62 4.64 1uelA13 PHE 39 HB2 -0.04 0.02 -0.11 -0.04 3.15 2.98 1uelA13 PHE 39 HB3 -0.02 -0.05 -0.10 -0.04 3.06 2.85 1uelA13 PHE 39 HD2 -0.03 0.02 -0.22 -0.04 7.28 7.00 1uelA13 PHE 39 HE2 -0.02 -0.06 -0.19 -0.04 7.38 7.08 1uelA13 PHE 39 HZ 0.03 -0.09 -0.10 -0.04 7.32 7.13 1uelA13 PRO 40 HA 0.04 0.04 0.58 -0.51 4.44 4.58 1uelA13 PRO 40 HB2 0.01 -0.17 0.03 -0.04 2.28 2.11 1uelA13 PRO 40 HB3 0.01 0.18 0.14 -0.04 2.02 2.30 1uelA13 PRO 40 HG2 0.00 -0.20 0.07 -0.04 2.03 1.86 1uelA13 PRO 40 HG3 -0.02 0.12 0.03 -0.04 2.03 2.12 1uelA13 PRO 40 HD2 -0.03 0.10 0.03 -0.04 3.68 3.73 1uelA13 PRO 40 HD3 -0.04 0.34 -0.27 -0.04 3.65 3.63 1uelA13 VAL 41 H 0.03 0.14 0.14 -0.55 8.24 8.00 1uelA13 VAL 41 HA 0.04 0.12 0.21 -0.75 4.13 3.74 1uelA13 VAL 41 HB 0.02 -0.07 0.09 -0.04 2.12 2.12 1uelA13 VAL 41 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 1uelA13 VAL 41 HG23 0.02 0.02 -0.08 -0.04 0.95 0.86 1uelA13 ALA 42 H 0.02 0.01 -0.14 -0.55 8.40 7.74 1uelA13 ALA 42 HA 0.02 0.09 0.43 -0.75 4.34 4.12 1uelA13 ALA 42 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 1uelA13 GLY 43 H 0.02 -0.02 -0.27 -0.55 8.43 7.61 1uelA13 GLY 43 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 1uelA13 GLY 43 HA3 0.01 0.06 0.25 -0.51 4.01 3.81 1uelA13 GLN 44 H 0.06 0.49 -0.13 -0.55 8.47 8.35 1uelA13 GLN 44 HA 0.14 0.17 0.62 -0.75 4.36 4.53 1uelA13 GLN 44 HB2 0.07 0.08 0.01 -0.04 2.15 2.27 1uelA13 GLN 44 HB3 0.07 -0.08 -0.14 -0.04 2.02 1.83 1uelA13 GLN 44 HG2 0.28 -0.01 -0.07 -0.04 2.40 2.55 1uelA13 GLN 44 HG3 0.21 0.02 -0.28 -0.04 2.39 2.30 1uelA13 GLN 44 HE21 0.11 0.38 -0.36 -0.04 6.97 7.05 1uelA13 GLN 44 HE22 0.03 0.17 0.02 -0.04 7.69 7.87 1uelA13 LYS 45 H 0.08 0.65 0.40 -0.55 8.42 8.99 1uelA13 LYS 45 HA 0.02 0.12 0.69 -0.75 4.32 4.40 1uelA13 LYS 45 HB2 0.04 -0.08 -0.05 -0.04 1.87 1.74 1uelA13 LYS 45 HB3 0.02 -0.06 0.02 -0.04 1.79 1.73 1uelA13 LYS 45 HG2 0.03 0.11 -0.28 -0.04 1.46 1.29 1uelA13 LYS 45 HG3 0.02 -0.07 -0.08 -0.04 1.46 1.29 1uelA13 LYS 45 HD2 0.02 -0.10 0.01 -0.04 1.69 1.57 1uelA13 LYS 45 HD3 0.02 0.22 0.04 -0.04 1.68 1.92 1uelA13 LYS 45 HE2 0.02 -0.10 -0.03 -0.04 2.99 2.83 1uelA13 LYS 45 HE3 0.01 -0.07 -0.00 -0.04 2.99 2.89 1uelA13 LEU 46 H 0.00 0.21 0.13 -0.55 8.37 8.17 1uelA13 LEU 46 HA 0.01 0.29 0.95 -0.75 4.35 4.85 1uelA13 LEU 46 HB2 -0.02 0.00 -0.02 -0.04 1.64 1.56 1uelA13 LEU 46 HB3 -0.06 -0.05 0.03 -0.04 1.64 1.52 1uelA13 LEU 46 HG -0.03 -0.03 -0.09 -0.04 1.64 1.45 1uelA13 LEU 46 HD13 -0.04 0.03 -0.08 -0.04 0.93 0.80 1uelA13 LEU 46 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.69 1uelA13 ILE 47 H 0.02 0.74 0.32 -0.55 8.25 8.79 1uelA13 ILE 47 HA -0.01 0.19 0.94 -0.75 4.18 4.55 1uelA13 ILE 47 HB 0.04 0.03 0.03 -0.04 1.89 1.95 1uelA13 ILE 47 HG12 0.01 0.01 -0.22 -0.04 1.49 1.26 1uelA13 ILE 47 HG13 0.00 0.03 -0.41 -0.04 1.21 0.79 1uelA13 ILE 47 HG23 0.01 -0.02 -0.34 -0.04 0.93 0.54 1uelA13 ILE 47 HD13 0.03 0.02 -0.30 -0.04 0.88 0.59 1uelA13 TYR 48 H 0.02 0.77 0.34 -0.55 8.29 8.86 1uelA13 TYR 48 HA -0.07 0.12 0.86 -0.75 4.56 4.71 1uelA13 TYR 48 HB2 -0.11 -0.02 -0.06 -0.04 3.06 2.83 1uelA13 TYR 48 HB3 -0.13 0.05 0.03 -0.04 2.98 2.89 1uelA13 TYR 48 HD2 -0.04 0.04 0.11 -0.04 7.15 7.22 1uelA13 TYR 48 HE2 -0.08 0.19 -0.01 -0.04 6.85 6.91 1uelA13 ALA 49 H -0.68 0.21 0.16 -0.55 8.40 7.55 1uelA13 ALA 49 HA -0.37 0.05 0.34 -0.75 4.34 3.61 1uelA13 ALA 49 HB3 -0.37 0.05 0.02 -0.04 1.41 1.07 1uelA13 GLY 50 H -0.10 0.01 -0.45 -0.55 8.43 7.34 1uelA13 GLY 50 HA2 -0.03 -0.02 0.18 -0.51 4.01 3.63 1uelA13 GLY 50 HA3 -0.04 0.09 0.46 -0.51 4.01 4.01 1uelA13 LYS 51 H -0.04 0.54 -0.18 -0.55 8.42 8.18 1uelA13 LYS 51 HA -0.01 0.08 0.77 -0.75 4.32 4.41 1uelA13 LYS 51 HB2 0.01 0.07 -0.01 -0.04 1.87 1.89 1uelA13 LYS 51 HB3 0.02 0.03 -0.04 -0.04 1.79 1.76 1uelA13 LYS 51 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 1uelA13 LYS 51 HG3 -0.01 0.05 -0.39 -0.04 1.46 1.07 1uelA13 LYS 51 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 1uelA13 LYS 51 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.63 1uelA13 LYS 51 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1uelA13 LYS 51 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1uelA13 ILE 52 H -0.01 0.14 0.12 -0.55 8.25 7.95 1uelA13 ILE 52 HA -0.03 0.13 0.78 -0.75 4.18 4.30 1uelA13 ILE 52 HB -0.00 -0.03 0.10 -0.04 1.89 1.91 1uelA13 ILE 52 HG12 0.00 -0.04 -0.06 -0.04 1.49 1.36 1uelA13 ILE 52 HG13 0.00 -0.00 0.07 -0.04 1.21 1.24 1uelA13 ILE 52 HG23 -0.01 0.04 0.00 -0.04 0.93 0.93 1uelA13 ILE 52 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 1uelA13 LEU 53 H -0.11 0.68 0.42 -0.55 8.37 8.82 1uelA13 LEU 53 HA -0.43 0.04 0.52 -0.75 4.35 3.72 1uelA13 LEU 53 HB2 -0.17 -0.03 0.04 -0.04 1.64 1.44 1uelA13 LEU 53 HB3 -0.45 0.00 -0.03 -0.04 1.64 1.12 1uelA13 LEU 53 HG -0.20 0.04 -0.12 -0.04 1.64 1.32 1uelA13 LEU 53 HD13 -0.21 -0.01 -0.11 -0.04 0.93 0.55 1uelA13 LEU 53 HD23 -0.99 0.02 -0.05 -0.04 0.89 -0.18 1uelA13 ASN 54 H 0.16 0.14 0.14 -0.55 8.53 8.43 1uelA13 ASN 54 HA 0.05 0.10 0.55 -0.75 4.76 4.70 1uelA13 ASN 54 HB2 0.13 0.11 0.13 -0.04 2.88 3.22 1uelA13 ASN 54 HB3 0.17 -0.04 0.17 -0.04 2.79 3.04 1uelA13 ASN 54 HD21 0.06 0.00 -0.05 -0.04 7.03 7.00 1uelA13 ASN 54 HD22 0.04 0.05 -0.04 -0.04 7.74 7.76 1uelA13 ASP 55 H 0.03 0.24 0.20 -0.55 8.40 8.32 1uelA13 ASP 55 HA 0.02 0.04 0.21 -0.75 4.63 4.15 1uelA13 ASP 55 HB2 0.02 -0.00 0.06 -0.04 2.71 2.75 1uelA13 ASP 55 HB3 0.02 0.14 0.14 -0.04 2.70 2.96 1uelA13 ASP 56 H 0.04 0.10 -0.16 -0.55 8.40 7.83 1uelA13 ASP 56 HA 0.03 0.07 0.45 -0.75 4.63 4.42 1uelA13 ASP 56 HB2 0.02 -0.02 0.06 -0.04 2.71 2.74 1uelA13 ASP 56 HB3 0.03 0.03 -0.01 -0.04 2.70 2.71 1uelA13 THR 57 H 0.08 0.29 -0.35 -0.55 8.28 7.75 1uelA13 THR 57 HA 0.03 0.08 0.65 -0.75 4.39 4.40 1uelA13 THR 57 HB 0.21 0.08 0.12 -0.04 4.32 4.69 1uelA13 THR 57 HG23 -0.06 0.05 0.03 -0.04 1.22 1.19 1uelA13 ALA 58 H 0.01 0.10 0.15 -0.55 8.40 8.12 1uelA13 ALA 58 HA 0.04 0.10 0.43 -0.75 4.34 4.16 1uelA13 ALA 58 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 1uelA13 LEU 59 H 0.04 0.68 0.25 -0.55 8.37 8.79 1uelA13 LEU 59 HA 0.15 0.04 0.32 -0.75 4.35 4.11 1uelA13 LEU 59 HB2 0.02 0.20 0.18 -0.04 1.64 2.00 1uelA13 LEU 59 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 1uelA13 LEU 59 HG 0.03 -0.02 -0.29 -0.04 1.64 1.32 1uelA13 LEU 59 HD13 -0.01 0.03 -0.21 -0.04 0.93 0.70 1uelA13 LEU 59 HD23 -0.00 -0.02 -0.11 -0.04 0.89 0.72 1uelA13 LYS 60 H 0.01 0.34 -0.03 -0.55 8.42 8.19 1uelA13 LYS 60 HA 0.01 0.06 0.39 -0.75 4.32 4.02 1uelA13 LYS 60 HB2 -0.01 0.01 0.05 -0.04 1.87 1.88 1uelA13 LYS 60 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 1uelA13 LYS 60 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.42 1uelA13 LYS 60 HG3 0.00 0.08 -0.01 -0.04 1.46 1.49 1uelA13 LYS 60 HD2 -0.00 -0.09 -0.25 -0.04 1.69 1.31 1uelA13 LYS 60 HD3 -0.00 0.03 -0.09 -0.04 1.68 1.58 1uelA13 LYS 60 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1uelA13 LYS 60 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1uelA13 GLU 61 H -0.06 0.24 -0.52 -0.55 8.60 7.72 1uelA13 GLU 61 HA -0.15 0.07 0.41 -0.75 4.29 3.86 1uelA13 GLU 61 HB2 -0.47 0.21 0.03 -0.04 2.09 1.82 1uelA13 GLU 61 HB3 -0.50 -0.01 0.06 -0.04 1.99 1.50 1uelA13 GLU 61 HG2 -0.09 -0.08 0.02 -0.04 2.34 2.14 1uelA13 GLU 61 HG3 -0.14 -0.08 0.07 -0.04 2.34 2.15 1uelA13 TYR 62 H 0.04 0.35 -0.38 -0.55 8.29 7.75 1uelA13 TYR 62 HA 0.07 0.17 0.67 -0.75 4.56 4.72 1uelA13 TYR 62 HB2 -0.00 0.09 0.05 -0.04 3.06 3.15 1uelA13 TYR 62 HB3 0.15 -0.03 0.07 -0.04 2.98 3.14 1uelA13 TYR 62 HD2 0.04 0.08 -0.05 -0.04 7.15 7.18 1uelA13 TYR 62 HE2 0.02 0.04 -0.07 -0.04 6.85 6.80 1uelA13 LYS 63 H 0.05 0.23 -0.26 -0.55 8.42 7.89 1uelA13 LYS 63 HA 0.03 0.04 0.27 -0.75 4.32 3.90 1uelA13 LYS 63 HB2 0.09 0.06 -0.12 -0.04 1.87 1.86 1uelA13 LYS 63 HB3 0.05 -0.04 0.12 -0.04 1.79 1.87 1uelA13 LYS 63 HG2 0.01 0.05 0.04 -0.04 1.46 1.52 1uelA13 LYS 63 HG3 0.02 0.03 -0.20 -0.04 1.46 1.27 1uelA13 LYS 63 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.61 1uelA13 LYS 63 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1uelA13 LYS 63 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1uelA13 LYS 63 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.95 1uelA13 ILE 64 H -0.01 0.08 -0.36 -0.55 8.25 7.40 1uelA13 ILE 64 HA -0.31 0.03 0.39 -0.75 4.18 3.54 1uelA13 ILE 64 HB -0.14 -0.04 -0.08 -0.04 1.89 1.59 1uelA13 ILE 64 HG12 -0.78 0.03 -0.07 -0.04 1.49 0.62 1uelA13 ILE 64 HG13 -0.11 0.01 -0.09 -0.04 1.21 0.98 1uelA13 ILE 64 HG23 -0.38 0.03 -0.12 -0.04 0.93 0.43 1uelA13 ILE 64 HD13 -0.18 -0.02 -0.06 -0.04 0.88 0.58 1uelA13 ASP 65 H -0.08 0.13 0.15 -0.55 8.40 8.05 1uelA13 ASP 65 HA -0.01 0.17 0.77 -0.75 4.63 4.80 1uelA13 ASP 65 HB2 0.02 0.18 0.01 -0.04 2.71 2.88 1uelA13 ASP 65 HB3 0.02 -0.08 0.10 -0.04 2.70 2.70 1uelA13 GLU 66 H 0.00 0.12 0.14 -0.55 8.60 8.31 1uelA13 GLU 66 HA 0.00 0.30 0.44 -0.75 4.29 4.28 1uelA13 GLU 66 HB2 0.01 -0.05 0.09 -0.04 2.09 2.09 1uelA13 GLU 66 HB3 0.01 0.07 0.12 -0.04 1.99 2.15 1uelA13 GLU 66 HG2 -0.00 0.04 -0.13 -0.04 2.34 2.20 1uelA13 GLU 66 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.30 1uelA13 LYS 67 H 0.02 -0.07 -0.10 -0.55 8.42 7.71 1uelA13 LYS 67 HA 0.04 0.15 0.66 -0.75 4.32 4.42 1uelA13 LYS 67 HB2 0.03 -0.05 0.05 -0.04 1.87 1.86 1uelA13 LYS 67 HB3 0.03 0.03 0.03 -0.04 1.79 1.85 1uelA13 LYS 67 HG2 0.02 -0.10 0.02 -0.04 1.46 1.36 1uelA13 LYS 67 HG3 0.02 0.01 0.02 -0.04 1.46 1.46 1uelA13 LYS 67 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1uelA13 LYS 67 HD3 0.02 0.07 -0.10 -0.04 1.68 1.64 1uelA13 LYS 67 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1uelA13 LYS 67 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1uelA13 ASN 68 H 0.04 -0.10 -0.16 -0.55 8.53 7.77 1uelA13 ASN 68 HA 0.08 0.11 0.63 -0.75 4.76 4.83 1uelA13 ASN 68 HB2 0.05 -0.04 0.07 -0.04 2.88 2.91 1uelA13 ASN 68 HB3 0.02 0.02 0.15 -0.04 2.79 2.94 1uelA13 ASN 68 HD21 0.07 0.01 0.05 -0.04 7.03 7.13 1uelA13 ASN 68 HD22 0.03 0.01 0.02 -0.04 7.74 7.76 1uelA13 PHE 69 H -0.16 0.11 0.16 -0.55 8.34 7.89 1uelA13 PHE 69 HA 0.01 0.29 0.86 -0.75 4.62 5.02 1uelA13 PHE 69 HB2 0.02 0.06 -0.19 -0.04 3.15 3.00 1uelA13 PHE 69 HB3 0.01 0.03 -0.21 -0.04 3.06 2.86 1uelA13 PHE 69 HD2 0.03 0.09 -0.23 -0.04 7.28 7.13 1uelA13 PHE 69 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.27 1uelA13 PHE 69 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.23 1uelA13 VAL 70 H 0.17 0.72 0.33 -0.55 8.24 8.92 1uelA13 VAL 70 HA 0.19 0.09 0.87 -0.75 4.13 4.53 1uelA13 VAL 70 HB -0.06 0.04 0.05 -0.04 2.12 2.12 1uelA13 VAL 70 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.69 1uelA13 VAL 70 HG23 -0.14 0.01 -0.05 -0.04 0.95 0.72 1uelA13 VAL 71 H 0.13 0.58 0.35 -0.55 8.24 8.75 1uelA13 VAL 71 HA 0.14 0.28 1.09 -0.75 4.13 4.89 1uelA13 VAL 71 HB 0.10 -0.05 0.13 -0.04 2.12 2.26 1uelA13 VAL 71 HG13 0.09 0.02 -0.18 -0.04 0.97 0.85 1uelA13 VAL 71 HG23 0.21 -0.01 -0.11 -0.04 0.95 1.00 1uelA13 VAL 72 H 0.07 0.66 0.34 -0.55 8.24 8.76 1uelA13 VAL 72 HA 0.04 0.28 1.00 -0.75 4.13 4.69 1uelA13 VAL 72 HB -0.03 -0.03 -0.03 -0.04 2.12 1.98 1uelA13 VAL 72 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 1uelA13 VAL 72 HG23 -0.07 0.01 -0.08 -0.04 0.95 0.77 1uelA13 MET 73 H 0.10 0.59 0.33 -0.55 8.47 8.94 1uelA13 MET 73 HA 0.19 0.06 0.56 -0.75 4.52 4.57 1uelA13 MET 73 HB2 0.07 -0.01 0.09 -0.04 2.15 2.26 1uelA13 MET 73 HB3 0.08 0.02 -0.07 -0.04 2.03 2.02 1uelA13 MET 73 HG2 0.06 -0.01 -0.14 -0.04 2.63 2.50 1uelA13 MET 73 HG3 0.06 0.03 -0.25 -0.04 2.56 2.36 1uelA13 MET 73 HE3 0.03 0.01 -0.11 -0.04 2.10 1.99 1uelA13 VAL 74 H 0.08 0.17 0.08 -0.55 8.24 8.02 1uelA13 VAL 74 HA 0.07 0.23 0.67 -0.75 4.13 4.34 1uelA13 VAL 74 HB 0.03 -0.02 -0.14 -0.04 2.12 1.95 1uelA13 VAL 74 HG13 -0.30 0.02 0.05 -0.04 0.97 0.70 1uelA13 VAL 74 HG23 -0.10 0.04 -0.14 -0.04 0.95 0.72 1uelA13 THR 75 H 0.02 0.67 0.13 -0.55 8.28 8.54 1uelA13 THR 75 HA 0.00 0.01 0.60 -0.75 4.39 4.25 1uelA13 THR 75 HB 0.00 -0.01 0.06 -0.04 4.32 4.34 1uelA13 THR 75 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.17 1uelA13 LYS 76 H -0.01 0.05 0.14 -0.55 8.42 8.04 1uelA13 LYS 76 HA -0.02 0.11 0.50 -0.75 4.32 4.16 1uelA13 LYS 76 HB2 -0.01 -0.06 0.16 -0.04 1.87 1.92 1uelA13 LYS 76 HB3 -0.01 0.10 0.05 -0.04 1.79 1.89 1uelA13 LYS 76 HG2 -0.02 0.05 0.06 -0.04 1.46 1.51 1uelA13 LYS 76 HG3 -0.01 -0.05 0.09 -0.04 1.46 1.45 1uelA13 LYS 76 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.65 1uelA13 LYS 76 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 1uelA13 LYS 76 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1uelA13 LYS 76 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95 1uelA13 PRO 77 HA -0.01 0.04 0.43 -0.51 4.44 4.40 1uelA13 PRO 77 HB2 -0.01 0.08 0.02 -0.04 2.28 2.32 1uelA13 PRO 77 HB3 -0.01 -0.07 0.11 -0.04 2.02 2.01 1uelA13 PRO 77 HG2 -0.02 0.05 0.02 -0.04 2.03 2.03 1uelA13 PRO 77 HG3 -0.02 0.05 0.07 -0.04 2.03 2.08 1uelA13 PRO 77 HD2 -0.02 0.07 0.21 -0.04 3.68 3.90 1uelA13 PRO 77 HD3 -0.03 0.33 0.27 -0.04 3.65 4.19 1uelA13 LYS 78 H -0.00 0.10 0.13 -0.55 8.42 8.09 1uelA13 LYS 78 HA -0.00 0.19 0.59 -0.75 4.32 4.34 1uelA13 LYS 78 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.87 1uelA13 LYS 78 HB3 0.00 0.01 0.16 -0.04 1.79 1.91 1uelA13 LYS 78 HG2 0.00 0.07 -0.00 -0.04 1.46 1.48 1uelA13 LYS 78 HG3 0.00 -0.00 0.00 -0.04 1.46 1.42 1uelA13 LYS 78 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 1uelA13 LYS 78 HD3 0.00 -0.01 0.02 -0.04 1.68 1.66 1uelA13 LYS 78 HE2 0.00 0.03 -0.02 -0.04 2.99 2.97 1uelA13 LYS 78 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1uelA13 ALA 79 H -0.01 0.07 -0.42 -0.55 8.40 7.49 1uelA13 ALA 79 HA -0.00 0.20 0.76 -0.75 4.34 4.55 1uelA13 ALA 79 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.35 1uelA13 VAL 80 H -0.00 0.16 0.11 -0.55 8.24 7.96 1uelA13 VAL 80 HA -0.01 0.14 0.36 -0.75 4.13 3.87 1uelA13 VAL 80 HB -0.00 0.07 0.14 -0.04 2.12 2.28 1uelA13 VAL 80 HG13 -0.00 0.01 0.03 -0.04 0.97 0.96 1uelA13 VAL 80 HG23 -0.00 0.00 -0.03 -0.04 0.95 0.88 1uelA13 SER 81 H -0.01 -0.03 -0.61 -0.55 8.46 7.27 1uelA13 SER 81 HA -0.01 0.05 0.25 -0.75 4.49 4.02 1uelA13 SER 81 HB2 -0.01 0.02 -0.05 -0.04 3.95 3.86 1uelA13 SER 81 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 1uelA13 THR 82 H -0.01 0.04 -0.56 -0.55 8.28 7.19 1uelA13 THR 82 HA -0.03 0.07 0.51 -0.75 4.39 4.18 1uelA13 THR 82 HB -0.02 0.06 0.08 -0.04 4.32 4.40 1uelA13 THR 82 HG23 -0.02 -0.02 0.05 -0.04 1.22 1.19 1uelA13 PRO 83 HA -0.01 0.02 0.50 -0.51 4.44 4.45 1uelA13 PRO 83 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.27 1uelA13 PRO 83 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.07 1uelA13 PRO 83 HG2 -0.03 0.02 0.08 -0.04 2.03 2.05 1uelA13 PRO 83 HG3 -0.03 0.04 0.09 -0.04 2.03 2.10 1uelA13 PRO 83 HD2 -0.03 0.07 0.20 -0.04 3.68 3.87 1uelA13 PRO 83 HD3 -0.03 0.16 0.22 -0.04 3.65 3.96 1uelA13 ALA 84 H -0.00 0.02 0.15 -0.55 8.40 8.03 1uelA13 ALA 84 HA 0.00 0.10 0.40 -0.75 4.34 4.09 1uelA13 ALA 84 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1uelA13 PRO 85 HA 0.00 0.12 0.46 -0.51 4.44 4.52 1uelA13 PRO 85 HB2 0.01 -0.06 -0.07 -0.04 2.28 2.12 1uelA13 PRO 85 HB3 0.00 0.02 0.08 -0.04 2.02 2.07 1uelA13 PRO 85 HG2 0.00 0.04 0.06 -0.04 2.03 2.08 1uelA13 PRO 85 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 1uelA13 PRO 85 HD2 0.01 0.06 0.20 -0.04 3.68 3.90 1uelA13 PRO 85 HD3 0.00 0.22 0.20 -0.04 3.65 4.03 1uelA13 ALA 86 H 0.02 0.16 0.09 -0.55 8.40 8.12 1uelA13 ALA 86 HA 0.04 0.17 0.38 -0.75 4.34 4.17 1uelA13 ALA 86 HB3 0.05 0.02 0.15 -0.04 1.41 1.58 1uelA13 THR 87 H 0.04 0.48 -0.83 -0.55 8.28 7.43 1uelA13 THR 87 HA 0.04 0.08 0.30 -0.75 4.39 4.06 1uelA13 THR 87 HB 0.10 -0.04 0.03 -0.04 4.32 4.36 1uelA13 THR 87 HG23 0.06 0.03 -0.07 -0.04 1.22 1.20 1uelA13 LEU 88 H 0.09 0.72 -0.08 -0.55 8.37 8.55 1uelA13 LEU 88 HA -0.42 0.06 0.34 -0.75 4.35 3.58 1uelA13 LEU 88 HB2 -0.07 -0.03 -0.14 -0.04 1.64 1.35 1uelA13 LEU 88 HB3 -0.08 0.13 0.00 -0.04 1.64 1.66 1uelA13 LEU 88 HG -0.21 0.03 -0.07 -0.04 1.64 1.35 1uelA13 LEU 88 HD13 -0.22 -0.01 0.05 -0.04 0.93 0.72 1uelA13 LEU 88 HD23 -0.09 0.00 -0.03 -0.04 0.89 0.73 1uelA13 GLU 89 H -0.05 0.66 -0.37 -0.55 8.60 8.29 1uelA13 GLU 89 HA 0.01 0.12 0.26 -0.75 4.29 3.93 1uelA13 GLU 89 HB2 0.04 -0.03 -0.01 -0.04 2.09 2.05 1uelA13 GLU 89 HB3 0.05 0.02 0.04 -0.04 1.99 2.06 1uelA13 GLU 89 HG2 0.06 -0.00 0.04 -0.04 2.34 2.40 1uelA13 GLU 89 HG3 0.02 0.17 0.12 -0.04 2.34 2.61 1uelA13 HIS 90 H -0.15 0.02 -0.63 -0.55 8.41 7.10 1uelA13 HIS 90 HA 0.10 0.08 0.43 -0.75 4.63 4.48 1uelA13 HIS 90 HB2 0.08 0.01 0.05 -0.04 3.26 3.36 1uelA13 HIS 90 HB3 0.05 -0.01 0.02 -0.04 3.20 3.23 1uelA13 HIS 90 HD2 0.07 -0.01 -0.28 -0.04 6.97 6.71 1uelA13 HIS 90 HE1 0.00 0.16 0.15 -0.04 7.75 8.02 1uelA13 HIS 91 H -0.24 0.48 -0.33 -0.55 8.41 7.78 1uelA13 HIS 91 HA -0.09 -0.00 0.60 -0.75 4.63 4.37 1uelA13 HIS 91 HB2 -0.23 -0.04 0.12 -0.04 3.26 3.07 1uelA13 HIS 91 HB3 -0.31 0.11 0.18 -0.04 3.20 3.14 1uelA13 HIS 91 HD2 -0.54 0.01 -0.02 -0.04 6.97 6.37 1uelA13 HIS 91 HE1 -0.08 -0.01 -0.05 -0.04 7.75 7.56 1uelA13 HIS 92 H -0.14 0.44 0.08 -0.55 8.41 8.25 1uelA13 HIS 92 HA -0.01 0.12 0.31 -0.75 4.63 4.30 1uelA13 HIS 92 HB2 -0.04 -0.04 0.09 -0.04 3.26 3.23 1uelA13 HIS 92 HB3 0.00 0.05 0.06 -0.04 3.20 3.27 1uelA13 HIS 92 HD2 -0.03 -0.02 -0.16 -0.04 6.97 6.71 1uelA13 HIS 92 HE1 0.03 -0.03 0.05 -0.04 7.75 7.76 1uelA13 HIS 93 H -0.59 -0.02 -0.41 -0.55 8.41 6.84 1uelA13 HIS 93 HA -0.27 0.04 0.52 -0.75 4.63 4.16 1uelA13 HIS 93 HB2 -0.40 -0.04 0.04 -0.04 3.26 2.82 1uelA13 HIS 93 HB3 -0.63 0.03 -0.12 -0.04 3.20 2.44 1uelA13 HIS 93 HD2 -0.05 -0.01 0.03 -0.04 6.97 6.90 1uelA13 HIS 93 HE1 0.10 0.00 0.04 -0.04 7.75 7.85 1uelA13 HIS 94 H -1.07 0.06 0.10 -0.55 8.41 6.95 1uelA13 HIS 94 HA -0.09 0.03 0.48 -0.75 4.63 4.30 1uelA13 HIS 94 HB2 -0.27 -0.03 0.15 -0.04 3.26 3.07 1uelA13 HIS 94 HB3 -0.08 0.06 0.05 -0.04 3.20 3.18 1uelA13 HIS 94 HD2 -0.44 -0.02 0.08 -0.04 6.97 6.54 1uelA13 HIS 94 HE1 -0.08 0.00 0.01 -0.04 7.75 7.64 1uelA13 HIS 95 H 0.17 0.10 0.11 -0.55 8.41 8.25 1uelA13 HIS 95 HA 0.28 0.12 0.12 -0.75 4.63 4.39 1uelA13 HIS 95 HB2 0.07 -0.04 0.09 -0.04 3.26 3.34 1uelA13 HIS 95 HB3 0.08 -0.01 0.06 -0.04 3.20 3.28 1uelA13 HIS 95 HD2 0.04 -0.05 0.01 -0.04 6.97 6.92 1uelA13 HIS 95 HE1 0.02 0.18 0.04 -0.04 7.75 7.95