============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 17 0.900 -5.649 9.027 -9.368 -99.200 -91.000 PHE 24 1.000 -2.860 7.057 -0.682 -99.200 -91.000 PHE 26 1.000 -5.782 2.355 2.766 -99.200 -91.000 HIS 45 0.900 -1.230 -6.520 5.942 -99.200 -91.000 HIS 81 0.900 1.184 -3.491 9.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uewA9 GLY 1 HA2 -0.00 -0.03 0.12 -0.51 4.01 3.58 1uewA9 GLY 1 HA3 -0.00 -0.04 0.11 -0.51 4.01 3.57 1uewA9 SER 2 H -0.00 0.08 0.04 -0.55 8.46 8.03 1uewA9 SER 2 HA -0.00 0.10 0.54 -0.75 4.49 4.38 1uewA9 SER 2 HB2 -0.00 0.02 0.06 -0.04 3.95 3.98 1uewA9 SER 2 HB3 -0.00 -0.00 0.10 -0.04 3.93 3.99 1uewA9 SER 3 H -0.00 0.53 0.37 -0.55 8.46 8.81 1uewA9 SER 3 HA -0.00 0.07 0.33 -0.75 4.49 4.14 1uewA9 SER 3 HB2 -0.00 0.04 -0.07 -0.04 3.95 3.88 1uewA9 SER 3 HB3 -0.00 -0.11 0.07 -0.04 3.93 3.85 1uewA9 GLY 4 H -0.00 0.15 -0.07 -0.55 8.43 7.96 1uewA9 GLY 4 HA2 -0.00 -0.11 0.40 -0.51 4.01 3.79 1uewA9 GLY 4 HA3 -0.00 0.18 0.34 -0.51 4.01 4.02 1uewA9 SER 5 H -0.00 -0.01 0.07 -0.55 8.46 7.96 1uewA9 SER 5 HA -0.00 0.26 0.78 -0.75 4.49 4.77 1uewA9 SER 5 HB2 -0.00 0.02 -0.02 -0.04 3.95 3.91 1uewA9 SER 5 HB3 -0.00 -0.13 0.19 -0.04 3.93 3.94 1uewA9 SER 6 H -0.00 0.05 0.15 -0.55 8.46 8.11 1uewA9 SER 6 HA -0.00 0.14 0.31 -0.75 4.49 4.19 1uewA9 SER 6 HB2 -0.00 -0.12 0.15 -0.04 3.95 3.94 1uewA9 SER 6 HB3 -0.00 0.09 0.02 -0.04 3.93 4.00 1uewA9 GLY 7 H -0.00 -0.13 0.06 -0.55 8.43 7.82 1uewA9 GLY 7 HA2 -0.00 0.08 0.16 -0.51 4.01 3.74 1uewA9 GLY 7 HA3 -0.00 0.28 0.87 -0.51 4.01 4.64 1uewA9 SER 8 H -0.00 -0.04 0.09 -0.55 8.46 7.96 1uewA9 SER 8 HA -0.00 0.11 0.45 -0.75 4.49 4.29 1uewA9 SER 8 HB2 -0.00 0.03 0.12 -0.04 3.95 4.06 1uewA9 SER 8 HB3 -0.00 0.06 0.20 -0.04 3.93 4.15 1uewA9 LEU 9 H -0.00 0.55 -0.81 -0.55 8.37 7.56 1uewA9 LEU 9 HA -0.00 0.03 0.02 -0.75 4.35 3.63 1uewA9 LEU 9 HB2 -0.00 0.06 0.04 -0.04 1.64 1.70 1uewA9 LEU 9 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.57 1uewA9 LEU 9 HG -0.01 0.02 -0.10 -0.04 1.64 1.51 1uewA9 LEU 9 HD13 -0.01 0.01 0.06 -0.04 0.93 0.96 1uewA9 LEU 9 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1uewA9 GLN 10 H -0.01 0.21 0.05 -0.55 8.47 8.17 1uewA9 GLN 10 HA -0.01 0.15 0.91 -0.75 4.36 4.67 1uewA9 GLN 10 HB2 -0.00 -0.01 0.04 -0.04 2.15 2.14 1uewA9 GLN 10 HB3 -0.01 0.01 0.15 -0.04 2.02 2.13 1uewA9 GLN 10 HG2 -0.01 -0.05 -0.02 -0.04 2.40 2.28 1uewA9 GLN 10 HG3 -0.01 0.07 0.04 -0.04 2.39 2.45 1uewA9 GLN 10 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.87 1uewA9 GLN 10 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 1uewA9 THR 11 H -0.01 0.23 0.18 -0.55 8.28 8.13 1uewA9 THR 11 HA -0.01 0.25 0.94 -0.75 4.39 4.82 1uewA9 THR 11 HB -0.01 0.04 0.05 -0.04 4.32 4.35 1uewA9 THR 11 HG23 -0.01 -0.02 -0.26 -0.04 1.22 0.89 1uewA9 SER 12 H -0.02 0.65 0.37 -0.55 8.46 8.92 1uewA9 SER 12 HA -0.02 0.15 0.82 -0.75 4.49 4.69 1uewA9 SER 12 HB2 -0.02 -0.02 -0.01 -0.04 3.95 3.86 1uewA9 SER 12 HB3 -0.03 -0.00 -0.07 -0.04 3.93 3.78 1uewA9 ASP 13 H -0.03 0.23 0.05 -0.55 8.40 8.11 1uewA9 ASP 13 HA -0.04 0.19 0.74 -0.75 4.63 4.77 1uewA9 ASP 13 HB2 -0.03 0.01 0.17 -0.04 2.71 2.82 1uewA9 ASP 13 HB3 -0.03 -0.00 -0.01 -0.04 2.70 2.61 1uewA9 VAL 14 H -0.07 0.69 0.13 -0.55 8.24 8.45 1uewA9 VAL 14 HA -0.06 0.15 0.60 -0.75 4.13 4.06 1uewA9 VAL 14 HB -0.12 -0.07 0.15 -0.04 2.12 2.04 1uewA9 VAL 14 HG13 -0.09 0.02 -0.18 -0.04 0.97 0.68 1uewA9 VAL 14 HG23 -0.06 0.04 -0.11 -0.04 0.95 0.77 1uewA9 VAL 15 H -0.07 0.27 0.25 -0.55 8.24 8.14 1uewA9 VAL 15 HA -0.13 0.27 0.93 -0.75 4.13 4.44 1uewA9 VAL 15 HB -0.08 -0.03 0.03 -0.04 2.12 2.00 1uewA9 VAL 15 HG13 -0.06 -0.00 0.03 -0.04 0.97 0.90 1uewA9 VAL 15 HG23 -0.25 -0.01 -0.17 -0.04 0.95 0.49 1uewA9 ILE 16 H -0.17 0.73 0.36 -0.55 8.25 8.62 1uewA9 ILE 16 HA -0.03 0.10 0.77 -0.75 4.18 4.27 1uewA9 ILE 16 HB -0.16 -0.05 0.05 -0.04 1.89 1.70 1uewA9 ILE 16 HG12 -0.07 0.09 -0.01 -0.04 1.49 1.46 1uewA9 ILE 16 HG13 -0.14 0.01 -0.65 -0.04 1.21 0.39 1uewA9 ILE 16 HG23 0.14 0.03 -0.22 -0.04 0.93 0.84 1uewA9 ILE 16 HD13 -0.29 -0.05 -0.09 -0.04 0.88 0.40 1uewA9 HIS 17 H 0.14 0.18 0.16 -0.55 8.41 8.34 1uewA9 HIS 17 HA 0.14 0.26 0.87 -0.75 4.63 5.14 1uewA9 HIS 17 HB2 0.04 -0.03 0.04 -0.04 3.26 3.28 1uewA9 HIS 17 HB3 0.04 0.05 0.04 -0.04 3.20 3.28 1uewA9 HIS 17 HD2 0.02 0.03 -0.03 -0.04 6.97 6.95 1uewA9 HIS 17 HE1 0.02 -0.00 -0.05 -0.04 7.75 7.68 1uewA9 ARG 18 H 0.11 0.31 0.21 -0.55 8.46 8.54 1uewA9 ARG 18 HA 0.03 0.08 0.56 -0.75 4.34 4.25 1uewA9 ARG 18 HB2 -0.16 -0.00 0.05 -0.04 1.90 1.74 1uewA9 ARG 18 HB3 -0.15 -0.03 -0.18 -0.04 1.80 1.40 1uewA9 ARG 18 HG2 -0.31 0.05 0.03 -0.04 1.67 1.40 1uewA9 ARG 18 HG3 -0.26 0.16 -0.28 -0.04 1.67 1.25 1uewA9 ARG 18 HD2 -1.06 -0.15 -0.67 -0.04 3.22 1.30 1uewA9 ARG 18 HD3 -2.40 0.09 -0.11 -0.04 3.22 0.75 1uewA9 LYS 19 H -0.06 0.16 0.11 -0.55 8.42 8.08 1uewA9 LYS 19 HA -0.02 0.22 0.90 -0.75 4.32 4.66 1uewA9 LYS 19 HB2 -0.03 0.01 0.05 -0.04 1.87 1.86 1uewA9 LYS 19 HB3 -0.02 -0.10 0.16 -0.04 1.79 1.79 1uewA9 LYS 19 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.42 1uewA9 LYS 19 HG3 -0.01 0.11 -0.10 -0.04 1.46 1.42 1uewA9 LYS 19 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.59 1uewA9 LYS 19 HD3 -0.00 0.04 -0.07 -0.04 1.68 1.60 1uewA9 LYS 19 HE2 0.01 0.08 -0.30 -0.04 2.99 2.74 1uewA9 LYS 19 HE3 0.01 -0.26 -0.35 -0.04 2.99 2.35 1uewA9 GLU 20 H -0.03 0.15 0.16 -0.55 8.60 8.33 1uewA9 GLU 20 HA -0.06 0.24 0.50 -0.75 4.29 4.22 1uewA9 GLU 20 HB2 -0.02 -0.04 0.15 -0.04 2.09 2.13 1uewA9 GLU 20 HB3 -0.02 0.04 0.09 -0.04 1.99 2.05 1uewA9 GLU 20 HG2 -0.03 0.08 -0.00 -0.04 2.34 2.34 1uewA9 GLU 20 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 1uewA9 ASN 21 H -0.03 -0.02 -0.19 -0.55 8.53 7.75 1uewA9 ASN 21 HA -0.02 0.09 0.42 -0.75 4.76 4.50 1uewA9 ASN 21 HB2 -0.02 -0.03 -0.01 -0.04 2.88 2.78 1uewA9 ASN 21 HB3 -0.02 0.03 0.11 -0.04 2.79 2.87 1uewA9 ASN 21 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.98 1uewA9 ASN 21 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 1uewA9 GLU 22 H -0.06 0.32 -0.69 -0.55 8.60 7.62 1uewA9 GLU 22 HA -0.03 0.10 0.70 -0.75 4.29 4.30 1uewA9 GLU 22 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 1uewA9 GLU 22 HB3 -0.02 0.02 -0.23 -0.04 1.99 1.71 1uewA9 GLU 22 HG2 -0.05 -0.20 -0.15 -0.04 2.34 1.90 1uewA9 GLU 22 HG3 -0.09 0.19 -0.07 -0.04 2.34 2.33 1uewA9 GLY 23 H -0.04 0.09 0.15 -0.55 8.43 8.08 1uewA9 GLY 23 HA2 -0.20 0.23 0.76 -0.51 4.01 4.30 1uewA9 GLY 23 HA3 -0.05 0.03 0.41 -0.51 4.01 3.89 1uewA9 PHE 24 H 0.07 0.16 0.16 -0.55 8.34 8.17 1uewA9 PHE 24 HA 0.11 0.14 0.72 -0.75 4.62 4.83 1uewA9 PHE 24 HB2 0.26 0.01 0.02 -0.04 3.15 3.39 1uewA9 PHE 24 HB3 0.38 -0.07 0.04 -0.04 3.06 3.37 1uewA9 PHE 24 HD2 0.08 -0.06 -0.09 -0.04 7.28 7.17 1uewA9 PHE 24 HE2 0.04 0.19 -0.17 -0.04 7.38 7.40 1uewA9 PHE 24 HZ 0.03 0.04 -0.58 -0.04 7.32 6.77 1uewA9 GLY 25 H 0.37 0.11 0.02 -0.55 8.43 8.39 1uewA9 GLY 25 HA2 0.14 0.27 0.81 -0.51 4.01 4.71 1uewA9 GLY 25 HA3 0.14 -0.03 0.34 -0.51 4.01 3.96 1uewA9 PHE 26 H 0.24 0.35 -0.01 -0.55 8.34 8.37 1uewA9 PHE 26 HA 0.02 0.16 0.77 -0.75 4.62 4.82 1uewA9 PHE 26 HB2 -0.01 0.06 0.08 -0.04 3.15 3.24 1uewA9 PHE 26 HB3 0.01 -0.04 -0.15 -0.04 3.06 2.84 1uewA9 PHE 26 HD2 0.02 -0.12 -0.19 -0.04 7.28 6.94 1uewA9 PHE 26 HE2 -0.14 0.02 -0.13 -0.04 7.38 7.10 1uewA9 PHE 26 HZ -0.23 0.05 -0.12 -0.04 7.32 6.99 1uewA9 VAL 27 H 0.10 0.62 0.31 -0.55 8.24 8.72 1uewA9 VAL 27 HA -0.19 0.15 0.87 -0.75 4.13 4.21 1uewA9 VAL 27 HB -0.00 -0.11 0.09 -0.04 2.12 2.05 1uewA9 VAL 27 HG13 -0.04 0.05 -0.08 -0.04 0.97 0.86 1uewA9 VAL 27 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.65 1uewA9 ILE 28 H -0.17 0.18 0.15 -0.55 8.25 7.86 1uewA9 ILE 28 HA -0.02 0.21 0.87 -0.75 4.18 4.48 1uewA9 ILE 28 HB -0.27 -0.03 0.08 -0.04 1.89 1.63 1uewA9 ILE 28 HG12 -0.06 0.03 -0.10 -0.04 1.49 1.32 1uewA9 ILE 28 HG13 0.06 -0.01 -0.18 -0.04 1.21 1.03 1uewA9 ILE 28 HG23 -0.39 0.02 -0.04 -0.04 0.93 0.48 1uewA9 ILE 28 HD13 -0.34 -0.01 -0.10 -0.04 0.88 0.38 1uewA9 ILE 29 H -0.02 0.78 0.31 -0.55 8.25 8.77 1uewA9 ILE 29 HA -0.01 0.11 0.61 -0.75 4.18 4.14 1uewA9 ILE 29 HB -0.00 -0.12 0.07 -0.04 1.89 1.80 1uewA9 ILE 29 HG12 0.01 0.03 -0.38 -0.04 1.49 1.10 1uewA9 ILE 29 HG13 0.01 0.11 -0.57 -0.04 1.21 0.72 1uewA9 ILE 29 HG23 -0.00 0.01 -0.25 -0.04 0.93 0.65 1uewA9 ILE 29 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 1uewA9 SER 30 H 0.01 -0.03 0.09 -0.55 8.46 7.98 1uewA9 SER 30 HA 0.05 0.23 0.58 -0.75 4.49 4.59 1uewA9 SER 30 HB2 0.04 0.07 -0.09 -0.04 3.95 3.93 1uewA9 SER 30 HB3 0.07 0.25 0.07 -0.04 3.93 4.28 1uewA9 SER 31 H 0.01 -0.05 0.12 -0.55 8.46 8.00 1uewA9 SER 31 HA 0.01 -0.03 0.41 -0.75 4.49 4.12 1uewA9 SER 31 HB2 0.01 -0.04 0.02 -0.04 3.95 3.89 1uewA9 SER 31 HB3 0.01 0.10 0.34 -0.04 3.93 4.33 1uewA9 LEU 32 H 0.01 0.23 0.18 -0.55 8.37 8.24 1uewA9 LEU 32 HA 0.01 0.20 0.54 -0.75 4.35 4.34 1uewA9 LEU 32 HB2 0.01 -0.10 -0.12 -0.04 1.64 1.39 1uewA9 LEU 32 HB3 0.01 0.01 -0.06 -0.04 1.64 1.56 1uewA9 LEU 32 HG 0.02 0.19 -0.07 -0.04 1.64 1.74 1uewA9 LEU 32 HD13 0.03 -0.01 -0.23 -0.04 0.93 0.68 1uewA9 LEU 32 HD23 0.01 0.00 -0.02 -0.04 0.89 0.85 1uewA9 ASN 33 H 0.01 0.35 0.10 -0.55 8.53 8.45 1uewA9 ASN 33 HA 0.00 -0.03 0.47 -0.75 4.76 4.45 1uewA9 ASN 33 HB2 0.00 -0.01 -0.09 -0.04 2.88 2.74 1uewA9 ASN 33 HB3 0.00 0.08 0.11 -0.04 2.79 2.94 1uewA9 ASN 33 HD21 0.00 0.02 -0.06 -0.04 7.03 6.96 1uewA9 ASN 33 HD22 0.00 0.03 -0.08 -0.04 7.74 7.66 1uewA9 ARG 34 H 0.00 0.07 0.09 -0.55 8.46 8.06 1uewA9 ARG 34 HA 0.00 0.05 0.37 -0.75 4.34 4.00 1uewA9 ARG 34 HB2 0.00 0.18 0.09 -0.04 1.90 2.13 1uewA9 ARG 34 HB3 0.00 -0.07 0.14 -0.04 1.80 1.83 1uewA9 ARG 34 HG2 0.00 0.02 0.08 -0.04 1.67 1.72 1uewA9 ARG 34 HG3 0.00 -0.04 -0.06 -0.04 1.67 1.52 1uewA9 ARG 34 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 1uewA9 ARG 34 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19 1uewA9 PRO 35 HA 0.00 0.10 0.47 -0.51 4.44 4.49 1uewA9 PRO 35 HB2 0.00 0.13 0.06 -0.04 2.28 2.42 1uewA9 PRO 35 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 1uewA9 PRO 35 HG2 0.00 0.10 0.06 -0.04 2.03 2.15 1uewA9 PRO 35 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 1uewA9 PRO 35 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 1uewA9 PRO 35 HD3 0.00 0.09 0.18 -0.04 3.65 3.88 1uewA9 GLU 36 H 0.00 -0.03 -0.15 -0.55 8.60 7.88 1uewA9 GLU 36 HA 0.00 -0.01 0.23 -0.75 4.29 3.75 1uewA9 GLU 36 HB2 0.00 0.13 -0.34 -0.04 2.09 1.84 1uewA9 GLU 36 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 1uewA9 GLU 36 HG2 0.00 0.01 -0.04 -0.04 2.34 2.26 1uewA9 GLU 36 HG3 0.00 0.03 -0.05 -0.04 2.34 2.28 1uewA9 SER 37 H 0.00 0.24 0.08 -0.55 8.46 8.23 1uewA9 SER 37 HA 0.00 0.12 0.62 -0.75 4.49 4.48 1uewA9 SER 37 HB2 0.00 -0.03 0.11 -0.04 3.95 3.98 1uewA9 SER 37 HB3 0.00 0.01 0.01 -0.04 3.93 3.90 1uewA9 GLY 38 H 0.00 0.22 0.07 -0.55 8.43 8.17 1uewA9 GLY 38 HA2 0.00 0.01 0.21 -0.51 4.01 3.72 1uewA9 GLY 38 HA3 0.00 0.21 0.67 -0.51 4.01 4.39 1uewA9 SER 39 H 0.00 0.15 0.09 -0.55 8.46 8.15 1uewA9 SER 39 HA 0.00 0.09 0.85 -0.75 4.49 4.68 1uewA9 SER 39 HB2 0.00 -0.04 0.16 -0.04 3.95 4.02 1uewA9 SER 39 HB3 0.00 -0.01 0.19 -0.04 3.93 4.07 1uewA9 THR 40 H 0.00 0.19 0.05 -0.55 8.28 7.97 1uewA9 THR 40 HA 0.00 0.06 0.39 -0.75 4.39 4.08 1uewA9 THR 40 HB 0.01 -0.02 -0.09 -0.04 4.32 4.17 1uewA9 THR 40 HG23 0.00 0.05 -0.10 -0.04 1.22 1.14 1uewA9 ILE 41 H 0.00 0.17 -0.05 -0.55 8.25 7.82 1uewA9 ILE 41 HA 0.01 0.18 0.75 -0.75 4.18 4.36 1uewA9 ILE 41 HB 0.00 -0.03 0.18 -0.04 1.89 2.01 1uewA9 ILE 41 HG12 0.00 -0.03 -0.03 -0.04 1.49 1.39 1uewA9 ILE 41 HG13 0.00 0.15 -0.22 -0.04 1.21 1.10 1uewA9 ILE 41 HG23 0.00 0.00 -0.00 -0.04 0.93 0.89 1uewA9 ILE 41 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 1uewA9 THR 42 H 0.01 0.39 -0.02 -0.55 8.28 8.11 1uewA9 THR 42 HA 0.01 0.16 0.41 -0.75 4.39 4.21 1uewA9 THR 42 HB 0.02 0.04 0.01 -0.04 4.32 4.34 1uewA9 THR 42 HG23 0.01 0.04 0.11 -0.04 1.22 1.34 1uewA9 VAL 43 H 0.03 0.32 0.11 -0.55 8.24 8.15 1uewA9 VAL 43 HA 0.03 0.21 0.88 -0.75 4.13 4.49 1uewA9 VAL 43 HB 0.02 0.01 -0.14 -0.04 2.12 1.98 1uewA9 VAL 43 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 1uewA9 VAL 43 HG23 0.04 -0.06 0.09 -0.04 0.95 0.97 1uewA9 PRO 44 HA 0.09 0.04 0.43 -0.51 4.44 4.48 1uewA9 PRO 44 HB2 0.11 0.03 0.01 -0.04 2.28 2.39 1uewA9 PRO 44 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 1uewA9 PRO 44 HG2 -0.01 0.04 0.07 -0.04 2.03 2.08 1uewA9 PRO 44 HG3 -0.01 0.05 0.09 -0.04 2.03 2.13 1uewA9 PRO 44 HD2 0.02 0.14 0.26 -0.04 3.68 4.06 1uewA9 PRO 44 HD3 0.02 0.15 0.12 -0.04 3.65 3.90 1uewA9 HIS 45 H 0.14 0.17 -0.17 -0.55 8.41 8.01 1uewA9 HIS 45 HA 0.04 0.27 0.81 -0.75 4.63 4.99 1uewA9 HIS 45 HB2 0.02 0.05 0.06 -0.04 3.26 3.35 1uewA9 HIS 45 HB3 0.02 -0.07 -0.07 -0.04 3.20 3.05 1uewA9 HIS 45 HD2 -0.03 -0.05 -0.13 -0.04 6.97 6.72 1uewA9 HIS 45 HE1 0.18 -0.05 -0.07 -0.04 7.75 7.76 1uewA9 LYS 46 H 0.04 0.67 0.27 -0.55 8.42 8.85 1uewA9 LYS 46 HA 0.06 0.07 0.46 -0.75 4.32 4.16 1uewA9 LYS 46 HB2 0.03 -0.03 -0.03 -0.04 1.87 1.80 1uewA9 LYS 46 HB3 0.04 0.07 -0.08 -0.04 1.79 1.78 1uewA9 LYS 46 HG2 0.03 0.07 -0.32 -0.04 1.46 1.21 1uewA9 LYS 46 HG3 0.03 -0.05 -0.47 -0.04 1.46 0.92 1uewA9 LYS 46 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.59 1uewA9 LYS 46 HD3 0.03 0.12 -0.01 -0.04 1.68 1.77 1uewA9 LYS 46 HE2 0.02 0.03 -0.25 -0.04 2.99 2.74 1uewA9 LYS 46 HE3 0.02 -0.05 -0.16 -0.04 2.99 2.76 1uewA9 ILE 47 H 0.05 0.17 -0.04 -0.55 8.25 7.87 1uewA9 ILE 47 HA 0.10 0.13 0.63 -0.75 4.18 4.29 1uewA9 ILE 47 HB 0.04 -0.26 0.10 -0.04 1.89 1.73 1uewA9 ILE 47 HG12 0.04 0.11 -0.01 -0.04 1.49 1.59 1uewA9 ILE 47 HG13 0.00 0.09 -0.09 -0.04 1.21 1.17 1uewA9 ILE 47 HG23 0.09 -0.01 -0.35 -0.04 0.93 0.62 1uewA9 ILE 47 HD13 0.12 -0.00 -0.15 -0.04 0.88 0.82 1uewA9 GLY 48 H 0.05 0.68 0.38 -0.55 8.43 8.99 1uewA9 GLY 48 HA2 0.02 0.16 0.73 -0.51 4.01 4.41 1uewA9 GLY 48 HA3 0.02 0.01 0.20 -0.51 4.01 3.72 1uewA9 ARG 49 H 0.05 0.30 0.28 -0.55 8.46 8.53 1uewA9 ARG 49 HA 0.03 0.15 0.56 -0.75 4.34 4.33 1uewA9 ARG 49 HB2 0.02 0.12 -0.12 -0.04 1.90 1.87 1uewA9 ARG 49 HB3 0.02 -0.06 -0.06 -0.04 1.80 1.66 1uewA9 ARG 49 HG2 0.04 -0.06 -0.43 -0.04 1.67 1.18 1uewA9 ARG 49 HG3 0.02 0.06 -0.03 -0.04 1.67 1.68 1uewA9 ARG 49 HD2 0.01 -0.03 -0.14 -0.04 3.22 3.03 1uewA9 ARG 49 HD3 0.02 -0.01 -0.14 -0.04 3.22 3.04 1uewA9 ILE 50 H 0.05 0.31 0.10 -0.55 8.25 8.15 1uewA9 ILE 50 HA 0.12 0.16 0.85 -0.75 4.18 4.55 1uewA9 ILE 50 HB 0.04 -0.05 0.05 -0.04 1.89 1.89 1uewA9 ILE 50 HG12 0.12 0.03 0.08 -0.04 1.49 1.69 1uewA9 ILE 50 HG13 0.12 -0.02 -0.28 -0.04 1.21 0.98 1uewA9 ILE 50 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 1uewA9 ILE 50 HD13 -0.01 -0.00 -0.24 -0.04 0.88 0.59 1uewA9 ILE 51 H 0.09 0.51 0.09 -0.55 8.25 8.39 1uewA9 ILE 51 HA 0.04 0.03 0.50 -0.75 4.18 3.99 1uewA9 ILE 51 HB 0.07 -0.05 0.17 -0.04 1.89 2.04 1uewA9 ILE 51 HG12 0.04 0.05 -0.02 -0.04 1.49 1.52 1uewA9 ILE 51 HG13 0.03 0.03 -0.01 -0.04 1.21 1.21 1uewA9 ILE 51 HG23 0.04 0.02 -0.16 -0.04 0.93 0.78 1uewA9 ILE 51 HD13 0.05 -0.04 -0.25 -0.04 0.88 0.60 1uewA9 ASP 52 H 0.03 0.13 0.20 -0.55 8.40 8.20 1uewA9 ASP 52 HA 0.02 0.01 0.46 -0.75 4.63 4.37 1uewA9 ASP 52 HB2 0.02 0.04 0.17 -0.04 2.71 2.89 1uewA9 ASP 52 HB3 0.02 0.01 0.16 -0.04 2.70 2.84 1uewA9 GLY 53 H 0.02 0.11 0.23 -0.55 8.43 8.25 1uewA9 GLY 53 HA2 0.02 0.03 0.34 -0.51 4.01 3.88 1uewA9 GLY 53 HA3 0.02 0.09 0.45 -0.51 4.01 4.06 1uewA9 SER 54 H 0.04 0.25 -0.07 -0.55 8.46 8.13 1uewA9 SER 54 HA 0.04 0.24 0.70 -0.75 4.49 4.72 1uewA9 SER 54 HB2 0.10 -0.10 0.16 -0.04 3.95 4.07 1uewA9 SER 54 HB3 0.07 0.06 0.10 -0.04 3.93 4.12 1uewA9 PRO 55 HA 0.05 0.12 0.44 -0.51 4.44 4.54 1uewA9 PRO 55 HB2 0.16 0.08 0.01 -0.04 2.28 2.48 1uewA9 PRO 55 HB3 0.08 0.13 0.23 -0.04 2.02 2.41 1uewA9 PRO 55 HG2 0.11 0.01 0.20 -0.04 2.03 2.30 1uewA9 PRO 55 HG3 0.03 0.02 0.17 -0.04 2.03 2.21 1uewA9 PRO 55 HD2 0.07 0.04 0.22 -0.04 3.68 3.97 1uewA9 PRO 55 HD3 0.04 0.19 0.17 -0.04 3.65 4.01 1uewA9 ALA 56 H 0.09 -0.03 -0.37 -0.55 8.40 7.53 1uewA9 ALA 56 HA -0.05 0.18 0.60 -0.75 4.34 4.32 1uewA9 ALA 56 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 1uewA9 ASP 57 H 0.04 0.03 -0.05 -0.55 8.40 7.87 1uewA9 ASP 57 HA 0.01 0.10 0.33 -0.75 4.63 4.31 1uewA9 ASP 57 HB2 0.03 0.18 0.20 -0.04 2.71 3.08 1uewA9 ASP 57 HB3 0.02 -0.03 0.26 -0.04 2.70 2.91 1uewA9 ARG 58 H 0.02 0.60 -0.12 -0.55 8.46 8.42 1uewA9 ARG 58 HA 0.01 0.00 0.36 -0.75 4.34 3.96 1uewA9 ARG 58 HB2 0.02 -0.03 0.04 -0.04 1.90 1.89 1uewA9 ARG 58 HB3 0.02 0.05 -0.02 -0.04 1.80 1.81 1uewA9 ARG 58 HG2 0.03 0.07 -0.04 -0.04 1.67 1.69 1uewA9 ARG 58 HG3 0.02 0.04 -0.46 -0.04 1.67 1.23 1uewA9 ARG 58 HD2 0.03 -0.03 -0.08 -0.04 3.22 3.10 1uewA9 ARG 58 HD3 0.04 0.02 -0.03 -0.04 3.22 3.21 1uewA9 CYS 59 H 0.00 0.36 -0.75 -0.55 8.50 7.57 1uewA9 CYS 59 HA 0.01 0.06 0.23 -0.75 4.58 4.13 1uewA9 CYS 59 HB2 -0.01 0.27 0.24 -0.04 2.97 3.42 1uewA9 CYS 59 HB3 -0.04 -0.13 0.11 -0.04 2.97 2.87 1uewA9 ALA 60 H -0.01 0.31 -0.33 -0.55 8.40 7.83 1uewA9 ALA 60 HA -0.01 -0.01 0.25 -0.75 4.34 3.82 1uewA9 ALA 60 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 1uewA9 LYS 61 H -0.03 -0.11 -0.26 -0.55 8.42 7.47 1uewA9 LYS 61 HA -0.02 0.12 0.46 -0.75 4.32 4.12 1uewA9 LYS 61 HB2 -0.04 0.04 -0.09 -0.04 1.87 1.73 1uewA9 LYS 61 HB3 -0.04 -0.08 0.01 -0.04 1.79 1.64 1uewA9 LYS 61 HG2 -0.02 0.08 0.20 -0.04 1.46 1.68 1uewA9 LYS 61 HG3 -0.02 0.17 -0.17 -0.04 1.46 1.40 1uewA9 LYS 61 HD2 -0.02 -0.08 0.03 -0.04 1.69 1.58 1uewA9 LYS 61 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 1uewA9 LYS 61 HE2 -0.02 0.09 0.03 -0.04 2.99 3.05 1uewA9 LYS 61 HE3 -0.03 -0.08 0.01 -0.04 2.99 2.84 1uewA9 LEU 62 H -0.05 0.00 0.01 -0.55 8.37 7.79 1uewA9 LEU 62 HA -0.06 0.17 0.85 -0.75 4.35 4.56 1uewA9 LEU 62 HB2 -0.13 0.01 -0.06 -0.04 1.64 1.43 1uewA9 LEU 62 HB3 -0.15 -0.04 0.01 -0.04 1.64 1.42 1uewA9 LEU 62 HG -0.15 0.03 -0.08 -0.04 1.64 1.41 1uewA9 LEU 62 HD13 -0.39 -0.01 -0.11 -0.04 0.93 0.38 1uewA9 LEU 62 HD23 -0.07 0.03 -0.02 -0.04 0.89 0.79 1uewA9 LYS 63 H -0.03 0.24 0.05 -0.55 8.42 8.12 1uewA9 LYS 63 HA -0.01 0.14 0.54 -0.75 4.32 4.24 1uewA9 LYS 63 HB2 -0.00 0.07 -0.06 -0.04 1.87 1.84 1uewA9 LYS 63 HB3 0.00 -0.06 0.10 -0.04 1.79 1.79 1uewA9 LYS 63 HG2 -0.01 0.18 -0.29 -0.04 1.46 1.29 1uewA9 LYS 63 HG3 -0.01 -0.01 -0.34 -0.04 1.46 1.07 1uewA9 LYS 63 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1uewA9 LYS 63 HD3 -0.00 0.03 -0.06 -0.04 1.68 1.61 1uewA9 LYS 63 HE2 -0.00 0.02 -0.09 -0.04 2.99 2.88 1uewA9 LYS 63 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 1uewA9 VAL 64 H 0.01 0.14 0.01 -0.55 8.24 7.85 1uewA9 VAL 64 HA 0.03 -0.03 0.21 -0.75 4.13 3.58 1uewA9 VAL 64 HB 0.02 -0.01 0.07 -0.04 2.12 2.16 1uewA9 VAL 64 HG13 0.02 0.05 -0.16 -0.04 0.97 0.84 1uewA9 VAL 64 HG23 0.03 -0.03 -0.25 -0.04 0.95 0.67 1uewA9 GLY 65 H 0.02 0.12 0.17 -0.55 8.43 8.20 1uewA9 GLY 65 HA2 0.02 0.05 0.30 -0.51 4.01 3.87 1uewA9 GLY 65 HA3 0.01 0.18 0.77 -0.51 4.01 4.46 1uewA9 ASP 66 H 0.01 0.37 -0.07 -0.55 8.40 8.16 1uewA9 ASP 66 HA -0.00 0.13 0.20 -0.75 4.63 4.21 1uewA9 ASP 66 HB2 -0.02 -0.03 0.22 -0.04 2.71 2.84 1uewA9 ASP 66 HB3 -0.02 0.04 0.10 -0.04 2.70 2.77 1uewA9 ARG 67 H 0.01 0.38 0.55 -0.55 8.46 8.85 1uewA9 ARG 67 HA 0.03 0.00 0.47 -0.75 4.34 4.09 1uewA9 ARG 67 HB2 0.01 -0.05 0.17 -0.04 1.90 1.98 1uewA9 ARG 67 HB3 0.02 0.04 0.07 -0.04 1.80 1.89 1uewA9 ARG 67 HG2 0.02 0.02 0.16 -0.04 1.67 1.83 1uewA9 ARG 67 HG3 0.01 0.07 0.25 -0.04 1.67 1.95 1uewA9 ARG 67 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 1uewA9 ARG 67 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 1uewA9 ILE 68 H 0.06 0.40 0.28 -0.55 8.25 8.43 1uewA9 ILE 68 HA 0.02 0.23 0.79 -0.75 4.18 4.46 1uewA9 ILE 68 HB 0.13 -0.03 0.01 -0.04 1.89 1.96 1uewA9 ILE 68 HG12 0.04 0.03 -0.12 -0.04 1.49 1.40 1uewA9 ILE 68 HG13 0.06 0.03 -0.08 -0.04 1.21 1.18 1uewA9 ILE 68 HG23 0.06 -0.03 -0.14 -0.04 0.93 0.79 1uewA9 ILE 68 HD13 0.14 -0.03 -0.20 -0.04 0.88 0.74 1uewA9 LEU 69 H -0.00 0.61 0.37 -0.55 8.37 8.80 1uewA9 LEU 69 HA -0.02 0.11 0.83 -0.75 4.35 4.52 1uewA9 LEU 69 HB2 -0.01 0.03 0.02 -0.04 1.64 1.63 1uewA9 LEU 69 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.56 1uewA9 LEU 69 HG -0.01 -0.00 -0.11 -0.04 1.64 1.48 1uewA9 LEU 69 HD13 -0.00 0.01 -0.22 -0.04 0.93 0.68 1uewA9 LEU 69 HD23 -0.00 0.02 -0.20 -0.04 0.89 0.67 1uewA9 ALA 70 H -0.01 0.41 0.34 -0.55 8.40 8.59 1uewA9 ALA 70 HA -0.03 0.08 0.72 -0.75 4.34 4.36 1uewA9 ALA 70 HB3 -0.02 0.00 -0.26 -0.04 1.41 1.10 1uewA9 VAL 71 H -0.02 0.55 0.21 -0.55 8.24 8.43 1uewA9 VAL 71 HA -0.02 0.14 1.00 -0.75 4.13 4.50 1uewA9 VAL 71 HB 0.00 0.00 -0.09 -0.04 2.12 2.00 1uewA9 VAL 71 HG13 -0.01 0.02 0.05 -0.04 0.97 1.00 1uewA9 VAL 71 HG23 -0.02 0.04 -0.02 -0.04 0.95 0.91 1uewA9 ASN 72 H -0.04 0.48 0.03 -0.55 8.53 8.45 1uewA9 ASN 72 HA -0.03 0.01 0.29 -0.75 4.76 4.27 1uewA9 ASN 72 HB2 -0.01 0.09 0.14 -0.04 2.88 3.06 1uewA9 ASN 72 HB3 -0.01 0.03 0.08 -0.04 2.79 2.85 1uewA9 ASN 72 HD21 -0.01 0.05 -0.18 -0.04 7.03 6.84 1uewA9 ASN 72 HD22 -0.02 0.03 0.03 -0.04 7.74 7.73 1uewA9 GLY 73 H -0.02 0.42 -0.41 -0.55 8.43 7.88 1uewA9 GLY 73 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 1uewA9 GLY 73 HA3 -0.01 0.08 0.20 -0.51 4.01 3.77 1uewA9 GLN 74 H -0.01 0.43 0.24 -0.55 8.47 8.58 1uewA9 GLN 74 HA -0.01 0.15 0.67 -0.75 4.36 4.41 1uewA9 GLN 74 HB2 -0.01 0.04 0.09 -0.04 2.15 2.23 1uewA9 GLN 74 HB3 -0.01 0.02 0.18 -0.04 2.02 2.16 1uewA9 GLN 74 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.29 1uewA9 GLN 74 HG3 -0.02 0.09 -0.29 -0.04 2.39 2.13 1uewA9 GLN 74 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 1uewA9 GLN 74 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.64 1uewA9 SER 75 H -0.02 0.17 0.17 -0.55 8.46 8.23 1uewA9 SER 75 HA -0.03 0.16 0.63 -0.75 4.49 4.50 1uewA9 SER 75 HB2 -0.03 0.03 0.12 -0.04 3.95 4.02 1uewA9 SER 75 HB3 -0.02 0.07 0.13 -0.04 3.93 4.08 1uewA9 ILE 76 H -0.06 0.42 0.29 -0.55 8.25 8.35 1uewA9 ILE 76 HA -0.08 0.11 0.52 -0.75 4.18 3.98 1uewA9 ILE 76 HB -0.19 0.00 -0.05 -0.04 1.89 1.61 1uewA9 ILE 76 HG12 -0.04 -0.05 -0.41 -0.04 1.49 0.95 1uewA9 ILE 76 HG13 -0.09 0.15 -0.21 -0.04 1.21 1.01 1uewA9 ILE 76 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 1uewA9 ILE 76 HD13 -0.29 0.06 -0.26 -0.04 0.88 0.35 1uewA9 ILE 77 H -0.10 0.17 0.05 -0.55 8.25 7.83 1uewA9 ILE 77 HA -0.15 0.09 0.33 -0.75 4.18 3.69 1uewA9 ILE 77 HB -0.05 -0.03 0.07 -0.04 1.89 1.84 1uewA9 ILE 77 HG12 -0.05 0.04 0.12 -0.04 1.49 1.56 1uewA9 ILE 77 HG13 -0.10 -0.02 0.12 -0.04 1.21 1.17 1uewA9 ILE 77 HG23 -0.03 0.01 0.00 -0.04 0.93 0.87 1uewA9 ILE 77 HD13 -0.04 -0.01 0.16 -0.04 0.88 0.95 1uewA9 ASN 78 H -0.05 0.04 -0.53 -0.55 8.53 7.44 1uewA9 ASN 78 HA -0.02 0.13 0.45 -0.75 4.76 4.57 1uewA9 ASN 78 HB2 -0.02 0.04 -0.07 -0.04 2.88 2.79 1uewA9 ASN 78 HB3 -0.01 0.00 0.07 -0.04 2.79 2.80 1uewA9 ASN 78 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 1uewA9 ASN 78 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.69 1uewA9 MET 79 H -0.05 0.23 -0.37 -0.55 8.47 7.73 1uewA9 MET 79 HA -0.00 0.14 0.68 -0.75 4.52 4.59 1uewA9 MET 79 HB2 -0.03 0.05 0.09 -0.04 2.15 2.22 1uewA9 MET 79 HB3 -0.00 -0.03 -0.05 -0.04 2.03 1.91 1uewA9 MET 79 HG2 -0.00 -0.03 0.04 -0.04 2.63 2.60 1uewA9 MET 79 HG3 -0.01 -0.00 -0.14 -0.04 2.56 2.36 1uewA9 MET 79 HE3 -0.00 -0.02 -0.16 -0.04 2.10 1.88 1uewA9 PRO 80 HA 0.06 0.14 0.60 -0.51 4.44 4.72 1uewA9 PRO 80 HB2 0.05 -0.21 -0.05 -0.04 2.28 2.03 1uewA9 PRO 80 HB3 0.04 0.10 0.11 -0.04 2.02 2.23 1uewA9 PRO 80 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 1uewA9 PRO 80 HG3 0.02 0.12 0.09 -0.04 2.03 2.22 1uewA9 PRO 80 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 1uewA9 PRO 80 HD3 0.01 0.25 0.23 -0.04 3.65 4.10 1uewA9 HIS 81 H 0.19 0.26 0.18 -0.55 8.41 8.49 1uewA9 HIS 81 HA 0.12 0.14 0.34 -0.75 4.63 4.47 1uewA9 HIS 81 HB2 0.05 0.09 0.18 -0.04 3.26 3.54 1uewA9 HIS 81 HB3 0.02 -0.05 0.12 -0.04 3.20 3.25 1uewA9 HIS 81 HD2 -0.02 -0.02 -0.08 -0.04 6.97 6.80 1uewA9 HIS 81 HE1 -0.21 0.06 -0.07 -0.04 7.75 7.49 1uewA9 ALA 82 H 0.13 0.14 -0.11 -0.55 8.40 8.02 1uewA9 ALA 82 HA 0.06 0.09 0.33 -0.75 4.34 4.06 1uewA9 ALA 82 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 1uewA9 ASP 83 H 0.04 0.33 -0.44 -0.55 8.40 7.78 1uewA9 ASP 83 HA 0.01 0.11 0.62 -0.75 4.63 4.61 1uewA9 ASP 83 HB2 0.02 -0.04 0.06 -0.04 2.71 2.72 1uewA9 ASP 83 HB3 0.02 0.12 0.09 -0.04 2.70 2.89 1uewA9 ILE 84 H 0.01 0.52 -0.01 -0.55 8.25 8.22 1uewA9 ILE 84 HA -0.00 0.04 0.46 -0.75 4.18 3.92 1uewA9 ILE 84 HB 0.00 0.12 0.09 -0.04 1.89 2.06 1uewA9 ILE 84 HG12 -0.02 -0.06 -0.04 -0.04 1.49 1.33 1uewA9 ILE 84 HG13 0.00 -0.04 -0.08 -0.04 1.21 1.05 1uewA9 ILE 84 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.79 1uewA9 ILE 84 HD13 -0.01 0.01 -0.27 -0.04 0.88 0.57 1uewA9 VAL 85 H -0.04 0.57 -0.13 -0.55 8.24 8.09 1uewA9 VAL 85 HA -0.06 0.03 0.52 -0.75 4.13 3.87 1uewA9 VAL 85 HB -0.01 0.04 0.13 -0.04 2.12 2.24 1uewA9 VAL 85 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 1uewA9 VAL 85 HG23 -0.13 0.01 -0.00 -0.04 0.95 0.79 1uewA9 LYS 86 H 0.00 0.44 -0.21 -0.55 8.42 8.10 1uewA9 LYS 86 HA 0.02 0.02 0.40 -0.75 4.32 4.00 1uewA9 LYS 86 HB2 0.01 0.15 0.25 -0.04 1.87 2.24 1uewA9 LYS 86 HB3 0.01 0.06 0.10 -0.04 1.79 1.92 1uewA9 LYS 86 HG2 0.02 -0.03 0.11 -0.04 1.46 1.51 1uewA9 LYS 86 HG3 0.01 -0.01 0.05 -0.04 1.46 1.48 1uewA9 LYS 86 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1uewA9 LYS 86 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1uewA9 LYS 86 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1uewA9 LYS 86 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1uewA9 LEU 87 H 0.01 0.63 -0.18 -0.55 8.37 8.28 1uewA9 LEU 87 HA 0.01 0.01 0.41 -0.75 4.35 4.04 1uewA9 LEU 87 HB2 0.00 0.08 0.26 -0.04 1.64 1.93 1uewA9 LEU 87 HB3 0.00 -0.01 -0.04 -0.04 1.64 1.55 1uewA9 LEU 87 HG -0.00 -0.04 -0.06 -0.04 1.64 1.50 1uewA9 LEU 87 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 1uewA9 LEU 87 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1uewA9 ILE 88 H 0.01 0.46 -0.24 -0.55 8.25 7.93 1uewA9 ILE 88 HA 0.02 0.03 0.53 -0.75 4.18 4.00 1uewA9 ILE 88 HB 0.01 0.14 0.20 -0.04 1.89 2.19 1uewA9 ILE 88 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.38 1uewA9 ILE 88 HG13 -0.00 0.11 0.03 -0.04 1.21 1.31 1uewA9 ILE 88 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 1uewA9 ILE 88 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.72 1uewA9 LYS 89 H 0.05 0.61 -0.09 -0.55 8.42 8.43 1uewA9 LYS 89 HA 0.12 0.05 0.41 -0.75 4.32 4.14 1uewA9 LYS 89 HB2 0.04 0.01 0.11 -0.04 1.87 1.99 1uewA9 LYS 89 HB3 0.03 0.09 0.12 -0.04 1.79 2.00 1uewA9 LYS 89 HG2 0.04 -0.00 0.06 -0.04 1.46 1.51 1uewA9 LYS 89 HG3 0.04 -0.02 0.06 -0.04 1.46 1.50 1uewA9 LYS 89 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 1uewA9 LYS 89 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1uewA9 LYS 89 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 1uewA9 LYS 89 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1uewA9 ASP 90 H 0.04 0.53 -0.24 -0.55 8.40 8.18 1uewA9 ASP 90 HA 0.04 -0.02 0.39 -0.75 4.63 4.28 1uewA9 ASP 90 HB2 0.02 0.06 0.12 -0.04 2.71 2.87 1uewA9 ASP 90 HB3 0.02 0.14 0.10 -0.04 2.70 2.92 1uewA9 ALA 91 H 0.08 0.37 -0.66 -0.55 8.40 7.65 1uewA9 ALA 91 HA 0.05 0.02 0.66 -0.75 4.34 4.32 1uewA9 ALA 91 HB3 0.07 0.04 0.05 -0.04 1.41 1.53 1uewA9 GLY 92 H 0.11 0.47 -0.36 -0.55 8.43 8.10 1uewA9 GLY 92 HA2 0.06 0.07 0.32 -0.51 4.01 3.94 1uewA9 GLY 92 HA3 0.06 -0.08 0.38 -0.51 4.01 3.86 1uewA9 LEU 93 H 0.07 0.10 0.25 -0.55 8.37 8.25 1uewA9 LEU 93 HA -0.09 0.12 0.55 -0.75 4.35 4.17 1uewA9 LEU 93 HB2 0.08 -0.01 0.09 -0.04 1.64 1.76 1uewA9 LEU 93 HB3 0.06 0.04 0.04 -0.04 1.64 1.73 1uewA9 LEU 93 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 1uewA9 LEU 93 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1uewA9 LEU 93 HD23 -0.07 -0.01 -0.44 -0.04 0.89 0.33 1uewA9 SER 94 H 0.13 0.17 0.14 -0.55 8.46 8.35 1uewA9 SER 94 HA 0.06 0.31 1.01 -0.75 4.49 5.11 1uewA9 SER 94 HB2 -0.03 -0.01 -0.06 -0.04 3.95 3.81 1uewA9 SER 94 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.87 1uewA9 VAL 95 H -0.03 0.62 0.30 -0.55 8.24 8.59 1uewA9 VAL 95 HA -0.05 0.14 0.84 -0.75 4.13 4.31 1uewA9 VAL 95 HB -0.22 0.10 -0.24 -0.04 2.12 1.72 1uewA9 VAL 95 HG13 -0.75 0.03 -0.09 -0.04 0.97 0.12 1uewA9 VAL 95 HG23 -0.18 -0.01 -0.09 -0.04 0.95 0.63 1uewA9 THR 96 H -0.08 0.21 0.19 -0.55 8.28 8.05 1uewA9 THR 96 HA -0.12 0.38 0.74 -0.75 4.39 4.64 1uewA9 THR 96 HB -0.05 -0.08 0.03 -0.04 4.32 4.18 1uewA9 THR 96 HG23 -0.06 0.01 -0.30 -0.04 1.22 0.84 1uewA9 LEU 97 H -0.10 0.44 0.10 -0.55 8.37 8.26 1uewA9 LEU 97 HA -0.05 0.09 0.98 -0.75 4.35 4.61 1uewA9 LEU 97 HB2 -0.14 0.06 0.09 -0.04 1.64 1.61 1uewA9 LEU 97 HB3 -0.07 0.05 -0.09 -0.04 1.64 1.49 1uewA9 LEU 97 HG -0.13 -0.00 -0.30 -0.04 1.64 1.17 1uewA9 LEU 97 HD13 -0.22 0.00 -0.12 -0.04 0.93 0.56 1uewA9 LEU 97 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 1uewA9 ARG 98 H -0.03 0.58 0.21 -0.55 8.46 8.67 1uewA9 ARG 98 HA -0.03 0.43 0.95 -0.75 4.34 4.93 1uewA9 ARG 98 HB2 -0.02 -0.05 -0.08 -0.04 1.90 1.71 1uewA9 ARG 98 HB3 -0.02 -0.22 0.20 -0.04 1.80 1.73 1uewA9 ARG 98 HG2 -0.02 0.15 -0.09 -0.04 1.67 1.67 1uewA9 ARG 98 HG3 -0.02 0.03 -0.06 -0.04 1.67 1.58 1uewA9 ARG 98 HD2 -0.02 -0.09 -0.15 -0.04 3.22 2.92 1uewA9 ARG 98 HD3 -0.01 0.02 -0.13 -0.04 3.22 3.05 1uewA9 ILE 99 H -0.03 0.40 0.30 -0.55 8.25 8.37 1uewA9 ILE 99 HA -0.01 0.34 1.02 -0.75 4.18 4.77 1uewA9 ILE 99 HB -0.01 0.06 -0.11 -0.04 1.89 1.78 1uewA9 ILE 99 HG12 -0.04 -0.00 -0.08 -0.04 1.49 1.32 1uewA9 ILE 99 HG13 -0.03 -0.06 -0.02 -0.04 1.21 1.06 1uewA9 ILE 99 HG23 -0.03 -0.02 -0.28 -0.04 0.93 0.56 1uewA9 ILE 99 HD13 -0.02 -0.01 -0.35 -0.04 0.88 0.46 1uewA9 ILE 100 H -0.01 0.42 0.17 -0.55 8.25 8.28 1uewA9 ILE 100 HA -0.01 0.16 0.90 -0.75 4.18 4.48 1uewA9 ILE 100 HB -0.00 -0.05 0.15 -0.04 1.89 1.95 1uewA9 ILE 100 HG12 -0.01 0.27 0.17 -0.04 1.49 1.89 1uewA9 ILE 100 HG13 -0.01 -0.05 -0.28 -0.04 1.21 0.82 1uewA9 ILE 100 HG23 -0.00 0.02 0.01 -0.04 0.93 0.92 1uewA9 ILE 100 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.77 1uewA9 PRO 101 HA -0.01 0.12 0.62 -0.51 4.44 4.67 1uewA9 PRO 101 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.26 1uewA9 PRO 101 HB3 -0.01 0.04 0.02 -0.04 2.02 2.04 1uewA9 PRO 101 HG2 -0.01 0.00 -0.13 -0.04 2.03 1.86 1uewA9 PRO 101 HG3 -0.01 0.05 -0.11 -0.04 2.03 1.93 1uewA9 PRO 101 HD2 -0.01 0.20 0.08 -0.04 3.68 3.91 1uewA9 PRO 101 HD3 -0.01 0.11 -0.03 -0.04 3.65 3.68 1uewA9 GLN 102 H -0.00 0.30 0.15 -0.55 8.47 8.38 1uewA9 GLN 102 HA -0.00 0.06 0.72 -0.75 4.36 4.39 1uewA9 GLN 102 HB2 -0.00 0.02 0.04 -0.04 2.15 2.17 1uewA9 GLN 102 HB3 -0.00 -0.14 -0.06 -0.04 2.02 1.78 1uewA9 GLN 102 HG2 0.00 0.18 0.05 -0.04 2.40 2.59 1uewA9 GLN 102 HG3 -0.00 -0.02 0.07 -0.04 2.39 2.39 1uewA9 GLN 102 HE21 0.00 -0.05 -0.05 -0.04 6.97 6.83 1uewA9 GLN 102 HE22 0.00 0.08 -0.12 -0.04 7.69 7.61 1uewA9 GLU 103 H -0.00 0.13 0.15 -0.55 8.60 8.33 1uewA9 GLU 103 HA -0.00 0.24 0.79 -0.75 4.29 4.57 1uewA9 GLU 103 HB2 -0.00 0.04 0.12 -0.04 2.09 2.20 1uewA9 GLU 103 HB3 -0.00 0.03 -0.09 -0.04 1.99 1.89 1uewA9 GLU 103 HG2 -0.00 -0.08 0.01 -0.04 2.34 2.23 1uewA9 GLU 103 HG3 -0.00 0.03 -0.14 -0.04 2.34 2.18 1uewA9 GLU 104 H -0.00 -0.07 0.14 -0.55 8.60 8.12 1uewA9 GLU 104 HA -0.00 0.21 0.73 -0.75 4.29 4.48 1uewA9 GLU 104 HB2 -0.00 -0.06 -0.05 -0.04 2.09 1.93 1uewA9 GLU 104 HB3 -0.00 0.03 0.04 -0.04 1.99 2.02 1uewA9 GLU 104 HG2 -0.00 0.11 -0.27 -0.04 2.34 2.14 1uewA9 GLU 104 HG3 -0.00 -0.01 -0.07 -0.04 2.34 2.22 1uewA9 LEU 105 H -0.00 0.03 -0.05 -0.55 8.37 7.81 1uewA9 LEU 105 HA 0.00 0.19 0.73 -0.75 4.35 4.51 1uewA9 LEU 105 HB2 0.00 -0.03 0.18 -0.04 1.64 1.75 1uewA9 LEU 105 HB3 0.00 0.10 0.05 -0.04 1.64 1.75 1uewA9 LEU 105 HG -0.00 -0.15 -0.24 -0.04 1.64 1.21 1uewA9 LEU 105 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 1uewA9 LEU 105 HD23 0.00 0.03 -0.04 -0.04 0.89 0.84 1uewA9 ASN 106 H 0.00 0.18 -0.17 -0.55 8.53 7.99 1uewA9 ASN 106 HA 0.00 0.15 0.34 -0.75 4.76 4.50 1uewA9 ASN 106 HB2 0.00 0.05 -0.04 -0.04 2.88 2.85 1uewA9 ASN 106 HB3 0.00 -0.06 0.08 -0.04 2.79 2.77 1uewA9 ASN 106 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 1uewA9 ASN 106 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 1uewA9 SER 107 H 0.00 0.30 0.07 -0.55 8.46 8.29 1uewA9 SER 107 HA 0.00 0.13 0.53 -0.75 4.49 4.40 1uewA9 SER 107 HB2 0.00 0.14 -0.21 -0.04 3.95 3.85 1uewA9 SER 107 HB3 0.00 -0.03 -0.11 -0.04 3.93 3.75 1uewA9 PRO 108 HA 0.00 0.11 0.37 -0.51 4.44 4.41 1uewA9 PRO 108 HB2 0.00 0.04 0.02 -0.04 2.28 2.29 1uewA9 PRO 108 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1uewA9 PRO 108 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 1uewA9 PRO 108 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1uewA9 PRO 108 HD2 0.00 0.15 0.20 -0.04 3.68 3.99 1uewA9 PRO 108 HD3 0.00 0.14 0.14 -0.04 3.65 3.89 1uewA9 SER 109 H 0.00 0.16 -0.24 -0.55 8.46 7.83 1uewA9 SER 109 HA 0.00 0.12 0.73 -0.75 4.49 4.59 1uewA9 SER 109 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 1uewA9 SER 109 HB3 0.00 0.02 0.00 -0.04 3.93 3.91 1uewA9 GLY 110 H 0.00 0.22 -0.08 -0.55 8.43 8.02 1uewA9 GLY 110 HA2 0.00 0.19 0.77 -0.51 4.01 4.47 1uewA9 GLY 110 HA3 0.00 0.00 0.30 -0.51 4.01 3.80 1uewA9 PRO 111 HA 0.00 0.07 0.65 -0.51 4.44 4.65 1uewA9 PRO 111 HB2 0.00 0.04 -0.07 -0.04 2.28 2.21 1uewA9 PRO 111 HB3 0.00 0.00 0.05 -0.04 2.02 2.03 1uewA9 PRO 111 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1uewA9 PRO 111 HG3 0.00 0.03 0.01 -0.04 2.03 2.02 1uewA9 PRO 111 HD2 0.00 0.12 0.16 -0.04 3.68 3.93 1uewA9 PRO 111 HD3 0.00 0.13 -0.28 -0.04 3.65 3.46 1uewA9 SER 112 H 0.00 0.21 0.23 -0.55 8.46 8.35 1uewA9 SER 112 HA 0.00 0.16 0.78 -0.75 4.49 4.67 1uewA9 SER 112 HB2 0.00 0.06 -0.15 -0.04 3.95 3.82 1uewA9 SER 112 HB3 0.00 -0.02 0.03 -0.04 3.93 3.91 1uewA9 SER 113 H 0.00 0.31 0.20 -0.55 8.46 8.42 1uewA9 SER 113 HA 0.00 0.12 0.51 -0.75 4.49 4.36 1uewA9 SER 113 HB2 0.00 0.03 -0.38 -0.04 3.95 3.55 1uewA9 SER 113 HB3 0.00 -0.01 -0.10 -0.04 3.93 3.77 1uewA9 GLY 114 H 0.00 0.47 0.05 -0.55 8.43 8.41 1uewA9 GLY 114 HA2 0.00 0.11 0.19 -0.51 4.01 3.80 1uewA9 GLY 114 HA3 0.00 0.10 0.23 -0.51 4.01 3.84