============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 19 0.900 31.238 18.019 57.498 -99.200 -91.000 PHE 20 1.000 21.782 14.400 56.450 -99.200 -91.000 TYR 25 0.840 19.526 25.770 64.452 -99.200 -91.000 PHE 26 1.000 18.768 18.121 58.897 -99.200 -91.000 PHE 28 1.000 12.612 19.176 58.194 -99.200 -91.000 HIS 50 0.900 29.625 11.159 73.742 -99.200 -91.000 HIS 52 0.900 25.651 7.924 67.983 -99.200 -91.000 PHE 58 1.000 14.576 15.597 62.771 -99.200 -91.000 PHE 80 1.000 18.191 11.698 53.538 -99.200 -91.000 TYR 101 0.840 14.314 20.970 43.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o13A1 ILE 2 HA 0.04 0.04 0.28 -0.75 4.18 3.79 1o13A1 ILE 2 HB 0.03 0.24 -0.14 -0.04 1.89 1.98 1o13A1 ILE 2 HG12 0.04 -0.12 -0.08 -0.04 1.49 1.29 1o13A1 ILE 2 HG13 0.02 -0.02 0.03 -0.04 1.21 1.20 1o13A1 ILE 2 HG23 0.14 -0.02 -0.39 -0.04 0.93 0.62 1o13A1 ILE 2 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.81 1o13A1 ILE 3 H 0.04 0.57 0.31 -0.55 8.25 8.61 1o13A1 ILE 3 HA -0.06 0.25 1.04 -0.75 4.18 4.66 1o13A1 ILE 3 HB -0.02 -0.08 0.10 -0.04 1.89 1.84 1o13A1 ILE 3 HG12 -0.16 0.04 -0.11 -0.04 1.49 1.22 1o13A1 ILE 3 HG13 -0.02 0.02 -0.18 -0.04 1.21 0.99 1o13A1 ILE 3 HG23 -0.14 -0.01 -0.21 -0.04 0.93 0.54 1o13A1 ILE 3 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.70 1o13A1 ALA 4 H -0.07 0.69 0.46 -0.55 8.40 8.93 1o13A1 ALA 4 HA -0.22 0.31 1.10 -0.75 4.34 4.78 1o13A1 ALA 4 HB3 -0.11 -0.01 0.02 -0.04 1.41 1.27 1o13A1 ILE 5 H -0.08 0.47 0.30 -0.55 8.25 8.39 1o13A1 ILE 5 HA 0.08 0.36 0.95 -0.75 4.18 4.81 1o13A1 ILE 5 HB -0.01 -0.12 0.08 -0.04 1.89 1.79 1o13A1 ILE 5 HG12 -0.02 -0.04 -0.11 -0.04 1.49 1.28 1o13A1 ILE 5 HG13 -0.03 0.16 -0.29 -0.04 1.21 1.01 1o13A1 ILE 5 HG23 0.01 0.06 -0.12 -0.04 0.93 0.84 1o13A1 ILE 5 HD13 -0.03 -0.00 -0.28 -0.04 0.88 0.53 1o13A1 PRO 6 HA -0.60 0.23 0.79 -0.51 4.44 4.36 1o13A1 PRO 6 HB2 -0.21 0.06 0.14 -0.04 2.28 2.23 1o13A1 PRO 6 HB3 -0.24 0.03 0.18 -0.04 2.02 1.95 1o13A1 PRO 6 HG2 0.06 -0.05 0.22 -0.04 2.03 2.21 1o13A1 PRO 6 HG3 0.28 -0.04 0.08 -0.04 2.03 2.30 1o13A1 PRO 6 HD2 0.12 0.40 0.40 -0.04 3.68 4.55 1o13A1 PRO 6 HD3 0.37 0.09 0.10 -0.04 3.65 4.17 1o13A1 VAL 7 H -0.19 0.67 0.31 -0.55 8.24 8.48 1o13A1 VAL 7 HA -0.04 0.14 1.06 -0.75 4.13 4.54 1o13A1 VAL 7 HB -0.02 0.02 -0.08 -0.04 2.12 2.01 1o13A1 VAL 7 HG13 -0.03 0.02 -0.44 -0.04 0.97 0.48 1o13A1 VAL 7 HG23 0.02 -0.03 -0.26 -0.04 0.95 0.65 1o13A1 SER 8 H -0.00 0.55 0.16 -0.55 8.46 8.62 1o13A1 SER 8 HA 0.02 0.16 0.79 -0.75 4.49 4.70 1o13A1 SER 8 HB2 0.01 -0.00 0.11 -0.04 3.95 4.03 1o13A1 SER 8 HB3 -0.01 -0.11 0.07 -0.04 3.93 3.84 1o13A1 GLU 9 H 0.03 0.27 0.04 -0.55 8.60 8.39 1o13A1 GLU 9 HA 0.15 0.18 0.65 -0.75 4.29 4.52 1o13A1 GLU 9 HB2 -0.01 -0.05 -0.07 -0.04 2.09 1.92 1o13A1 GLU 9 HB3 -0.01 0.03 -0.10 -0.04 1.99 1.87 1o13A1 GLU 9 HG2 0.04 0.08 0.00 -0.04 2.34 2.41 1o13A1 GLU 9 HG3 0.02 -0.04 -0.37 -0.04 2.34 1.91 1o13A1 ASN 10 H -0.20 0.22 0.04 -0.55 8.53 8.04 1o13A1 ASN 10 HA -0.34 0.13 0.76 -0.75 4.76 4.55 1o13A1 ASN 10 HB2 -1.03 0.06 -0.01 -0.04 2.88 1.87 1o13A1 ASN 10 HB3 -0.31 0.04 0.18 -0.04 2.79 2.66 1o13A1 ASN 10 HD21 -0.10 0.02 -0.01 -0.04 7.03 6.90 1o13A1 ASN 10 HD22 -0.17 0.05 -0.01 -0.04 7.74 7.56 1o13A1 ARG 11 H -0.10 0.25 -0.01 -0.55 8.46 8.05 1o13A1 ARG 11 HA -0.05 0.24 0.68 -0.75 4.34 4.45 1o13A1 ARG 11 HB2 -0.04 0.02 -0.47 -0.04 1.90 1.37 1o13A1 ARG 11 HB3 -0.03 -0.02 0.01 -0.04 1.80 1.72 1o13A1 ARG 11 HG2 -0.04 -0.09 -0.57 -0.04 1.67 0.92 1o13A1 ARG 11 HG3 -0.02 0.05 -0.15 -0.04 1.67 1.51 1o13A1 ARG 11 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.11 1o13A1 ARG 11 HD3 -0.04 0.14 0.04 -0.04 3.22 3.32 1o13A1 GLY 12 H -0.09 0.12 -0.14 -0.55 8.43 7.78 1o13A1 GLY 12 HA2 -0.04 0.10 0.29 -0.51 4.01 3.86 1o13A1 GLY 12 HA3 -0.03 0.07 0.36 -0.51 4.01 3.91 1o13A1 LYS 13 H -0.01 0.20 0.21 -0.55 8.42 8.26 1o13A1 LYS 13 HA -0.01 0.07 0.38 -0.75 4.32 4.01 1o13A1 LYS 13 HB2 0.00 -0.01 0.11 -0.04 1.87 1.93 1o13A1 LYS 13 HB3 -0.00 0.04 0.13 -0.04 1.79 1.92 1o13A1 LYS 13 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 1o13A1 LYS 13 HG3 -0.00 -0.02 -0.25 -0.04 1.46 1.14 1o13A1 LYS 13 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1o13A1 LYS 13 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 1o13A1 LYS 13 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 1o13A1 LYS 13 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1o13A1 ASP 14 H -0.02 0.48 -0.28 -0.55 8.40 8.03 1o13A1 ASP 14 HA -0.01 0.04 0.73 -0.75 4.63 4.63 1o13A1 ASP 14 HB2 -0.02 0.14 0.08 -0.04 2.71 2.87 1o13A1 ASP 14 HB3 -0.01 -0.02 0.14 -0.04 2.70 2.77 1o13A1 SER 15 H -0.03 0.43 -0.53 -0.55 8.46 7.79 1o13A1 SER 15 HA -0.04 0.07 0.33 -0.75 4.49 4.10 1o13A1 SER 15 HB2 -0.04 -0.03 0.03 -0.04 3.95 3.87 1o13A1 SER 15 HB3 -0.05 0.22 0.07 -0.04 3.93 4.13 1o13A1 PRO 16 HA -0.01 0.10 0.53 -0.51 4.44 4.55 1o13A1 PRO 16 HB2 -0.01 0.10 -0.02 -0.04 2.28 2.31 1o13A1 PRO 16 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1o13A1 PRO 16 HG2 -0.01 -0.16 0.13 -0.04 2.03 1.95 1o13A1 PRO 16 HG3 -0.01 0.07 0.04 -0.04 2.03 2.09 1o13A1 PRO 16 HD2 -0.02 0.07 0.22 -0.04 3.68 3.90 1o13A1 PRO 16 HD3 -0.02 0.28 0.21 -0.04 3.65 4.08 1o13A1 ILE 17 H -0.01 0.45 0.26 -0.55 8.25 8.40 1o13A1 ILE 17 HA -0.01 0.19 0.49 -0.75 4.18 4.09 1o13A1 ILE 17 HB -0.00 0.02 -0.03 -0.04 1.89 1.83 1o13A1 ILE 17 HG12 0.01 0.06 -0.10 -0.04 1.49 1.42 1o13A1 ILE 17 HG13 0.01 0.15 0.07 -0.04 1.21 1.40 1o13A1 ILE 17 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1o13A1 ILE 17 HD13 0.01 -0.02 -0.38 -0.04 0.88 0.45 1o13A1 SER 18 H -0.03 0.75 0.24 -0.55 8.46 8.87 1o13A1 SER 18 HA -0.03 0.01 0.49 -0.75 4.49 4.20 1o13A1 SER 18 HB2 -0.07 -0.07 -0.35 -0.04 3.95 3.42 1o13A1 SER 18 HB3 -0.05 0.10 -0.08 -0.04 3.93 3.85 1o13A1 GLU 19 H -0.05 0.12 0.17 -0.55 8.60 8.29 1o13A1 GLU 19 HA -0.10 0.10 0.50 -0.75 4.29 4.04 1o13A1 GLU 19 HB2 -0.11 0.05 0.14 -0.04 2.09 2.13 1o13A1 GLU 19 HB3 -0.20 -0.04 0.13 -0.04 1.99 1.84 1o13A1 GLU 19 HG2 -0.60 -0.05 -0.18 -0.04 2.34 1.47 1o13A1 GLU 19 HG3 -0.19 0.03 0.06 -0.04 2.34 2.20 1o13A1 HIS 20 H 0.00 0.09 -0.11 -0.55 8.41 7.85 1o13A1 HIS 20 HA 0.07 0.18 0.84 -0.75 4.63 4.96 1o13A1 HIS 20 HB2 -0.00 0.05 -0.05 -0.04 3.26 3.22 1o13A1 HIS 20 HB3 0.04 -0.13 -0.06 -0.04 3.20 3.01 1o13A1 HIS 20 HD2 -0.00 0.04 -0.06 -0.04 6.97 6.90 1o13A1 HIS 20 HE1 0.02 0.02 -0.05 -0.04 7.75 7.69 1o13A1 PHE 21 H 0.34 0.04 0.10 -0.55 8.34 8.27 1o13A1 PHE 21 HA 0.09 0.24 0.67 -0.75 4.62 4.87 1o13A1 PHE 21 HB2 0.16 0.21 0.16 -0.04 3.15 3.64 1o13A1 PHE 21 HB3 0.15 -0.25 0.27 -0.04 3.06 3.19 1o13A1 PHE 21 HD2 0.26 -0.06 -0.03 -0.04 7.28 7.40 1o13A1 PHE 21 HE2 0.24 -0.02 -0.13 -0.04 7.38 7.43 1o13A1 PHE 21 HZ 0.27 0.03 -0.30 -0.04 7.32 7.28 1o13A1 GLY 22 H 0.31 -0.00 0.11 -0.55 8.43 8.30 1o13A1 GLY 22 HA2 -0.22 0.05 0.32 -0.51 4.01 3.65 1o13A1 GLY 22 HA3 0.06 -0.03 0.32 -0.51 4.01 3.85 1o13A1 ARG 23 H -0.02 -0.07 -0.36 -0.55 8.46 7.45 1o13A1 ARG 23 HA -0.09 0.32 0.69 -0.75 4.34 4.50 1o13A1 ARG 23 HB2 -0.04 -0.10 -0.06 -0.04 1.90 1.66 1o13A1 ARG 23 HB3 -0.07 0.09 0.11 -0.04 1.80 1.89 1o13A1 ARG 23 HG2 -0.06 0.17 -0.06 -0.04 1.67 1.67 1o13A1 ARG 23 HG3 -0.06 -0.20 -0.10 -0.04 1.67 1.27 1o13A1 ARG 23 HD2 -0.11 -0.06 -0.03 -0.04 3.22 2.97 1o13A1 ARG 23 HD3 -0.08 0.07 -0.01 -0.04 3.22 3.16 1o13A1 ALA 24 H -0.20 0.30 -0.43 -0.55 8.40 7.52 1o13A1 ALA 24 HA -0.14 -0.02 0.37 -0.75 4.34 3.79 1o13A1 ALA 24 HB3 -0.43 0.07 0.12 -0.04 1.41 1.13 1o13A1 PRO 25 HA -0.32 0.11 0.53 -0.51 4.44 4.24 1o13A1 PRO 25 HB2 -0.77 -0.07 0.02 -0.04 2.28 1.42 1o13A1 PRO 25 HB3 -0.25 0.02 0.15 -0.04 2.02 1.90 1o13A1 PRO 25 HG2 0.03 0.02 0.02 -0.04 2.03 2.05 1o13A1 PRO 25 HG3 -0.03 0.16 0.15 -0.04 2.03 2.26 1o13A1 PRO 25 HD2 -0.09 0.07 0.30 -0.04 3.68 3.91 1o13A1 PRO 25 HD3 -0.10 0.10 0.27 -0.04 3.65 3.87 1o13A1 TYR 26 H -0.18 0.40 -0.05 -0.55 8.29 7.91 1o13A1 TYR 26 HA -0.03 0.15 0.87 -0.75 4.56 4.80 1o13A1 TYR 26 HB2 -0.07 -0.09 -0.23 -0.04 3.06 2.63 1o13A1 TYR 26 HB3 0.01 0.06 -0.09 -0.04 2.98 2.92 1o13A1 TYR 26 HD2 -0.02 0.05 -0.44 -0.04 7.15 6.70 1o13A1 TYR 26 HE2 -0.01 0.01 -0.14 -0.04 6.85 6.67 1o13A1 PHE 27 H 0.32 0.66 0.26 -0.55 8.34 9.02 1o13A1 PHE 27 HA -0.06 0.20 0.89 -0.75 4.62 4.90 1o13A1 PHE 27 HB2 0.12 0.02 0.01 -0.04 3.15 3.26 1o13A1 PHE 27 HB3 -0.67 0.03 -0.12 -0.04 3.06 2.25 1o13A1 PHE 27 HD2 0.08 -0.02 -0.29 -0.04 7.28 7.00 1o13A1 PHE 27 HE2 -0.00 -0.03 -0.10 -0.04 7.38 7.21 1o13A1 PHE 27 HZ -0.95 -0.04 -0.13 -0.04 7.32 6.15 1o13A1 ALA 28 H -0.04 0.70 0.31 -0.55 8.40 8.82 1o13A1 ALA 28 HA 0.03 0.16 0.87 -0.75 4.34 4.64 1o13A1 ALA 28 HB3 -0.02 -0.03 0.01 -0.04 1.41 1.34 1o13A1 PHE 29 H 0.19 0.77 0.33 -0.55 8.34 9.07 1o13A1 PHE 29 HA 0.04 0.27 0.95 -0.75 4.62 5.13 1o13A1 PHE 29 HB2 0.03 -0.05 0.19 -0.04 3.15 3.28 1o13A1 PHE 29 HB3 -0.00 0.08 -0.04 -0.04 3.06 3.06 1o13A1 PHE 29 HD2 0.03 0.04 -0.11 -0.04 7.28 7.20 1o13A1 PHE 29 HE2 0.02 0.02 -0.06 -0.04 7.38 7.32 1o13A1 PHE 29 HZ -0.32 -0.04 -0.13 -0.04 7.32 6.79 1o13A1 VAL 30 H 0.07 0.84 0.30 -0.55 8.24 8.90 1o13A1 VAL 30 HA 0.07 0.26 1.13 -0.75 4.13 4.84 1o13A1 VAL 30 HB 0.02 0.00 0.14 -0.04 2.12 2.24 1o13A1 VAL 30 HG13 0.03 0.00 -0.17 -0.04 0.97 0.80 1o13A1 VAL 30 HG23 0.02 -0.00 -0.20 -0.04 0.95 0.72 1o13A1 LYS 31 H 0.05 0.44 0.35 -0.55 8.42 8.70 1o13A1 LYS 31 HA 0.04 0.20 0.72 -0.75 4.32 4.53 1o13A1 LYS 31 HB2 0.03 -0.15 0.13 -0.04 1.87 1.84 1o13A1 LYS 31 HB3 0.03 0.08 0.01 -0.04 1.79 1.87 1o13A1 LYS 31 HG2 0.03 0.11 -0.02 -0.04 1.46 1.54 1o13A1 LYS 31 HG3 0.04 -0.01 -0.04 -0.04 1.46 1.41 1o13A1 LYS 31 HD2 0.02 -0.06 -0.05 -0.04 1.69 1.55 1o13A1 LYS 31 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1o13A1 LYS 31 HE2 0.00 0.07 -0.03 -0.04 2.99 2.98 1o13A1 LYS 31 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1o13A1 VAL 32 H 0.03 0.34 0.24 -0.55 8.24 8.30 1o13A1 VAL 32 HA 0.04 0.19 0.98 -0.75 4.13 4.58 1o13A1 VAL 32 HB 0.06 0.05 0.03 -0.04 2.12 2.22 1o13A1 VAL 32 HG13 0.05 -0.00 -0.28 -0.04 0.97 0.70 1o13A1 VAL 32 HG23 0.07 0.00 -0.28 -0.04 0.95 0.70 1o13A1 LYS 33 H 0.02 0.81 0.24 -0.55 8.42 8.94 1o13A1 LYS 33 HA 0.02 0.11 0.68 -0.75 4.32 4.37 1o13A1 LYS 33 HB2 0.02 0.06 -0.17 -0.04 1.87 1.74 1o13A1 LYS 33 HB3 0.01 0.03 -0.04 -0.04 1.79 1.75 1o13A1 LYS 33 HG2 0.01 0.00 -0.11 -0.04 1.46 1.32 1o13A1 LYS 33 HG3 0.01 0.00 0.08 -0.04 1.46 1.51 1o13A1 LYS 33 HD2 0.01 0.01 -0.06 -0.04 1.69 1.60 1o13A1 LYS 33 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1o13A1 LYS 33 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 1o13A1 LYS 33 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.88 1o13A1 ASN 34 H 0.01 0.18 0.13 -0.55 8.53 8.30 1o13A1 ASN 34 HA 0.00 0.04 0.32 -0.75 4.76 4.37 1o13A1 ASN 34 HB2 0.01 0.19 -0.04 -0.04 2.88 3.00 1o13A1 ASN 34 HB3 0.00 0.01 0.16 -0.04 2.79 2.92 1o13A1 ASN 34 HD21 0.01 -0.00 -0.08 -0.04 7.03 6.91 1o13A1 ASN 34 HD22 0.01 0.08 -0.18 -0.04 7.74 7.60 1o13A1 ASN 35 H 0.01 0.01 -0.33 -0.55 8.53 7.67 1o13A1 ASN 35 HA 0.01 -0.00 0.18 -0.75 4.76 4.19 1o13A1 ASN 35 HB2 -0.01 -0.09 -0.19 -0.04 2.88 2.54 1o13A1 ASN 35 HB3 -0.01 0.13 0.14 -0.04 2.79 3.01 1o13A1 ASN 35 HD21 -0.05 0.36 0.08 -0.04 7.03 7.38 1o13A1 ASN 35 HD22 -0.03 -0.06 0.07 -0.04 7.74 7.68 1o13A1 ALA 36 H 0.02 0.39 -0.32 -0.55 8.40 7.95 1o13A1 ALA 36 HA 0.02 0.10 0.67 -0.75 4.34 4.37 1o13A1 ALA 36 HB3 0.01 0.03 -0.04 -0.04 1.41 1.36 1o13A1 ILE 37 H 0.02 0.10 0.10 -0.55 8.25 7.92 1o13A1 ILE 37 HA 0.03 0.12 0.50 -0.75 4.18 4.08 1o13A1 ILE 37 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 1o13A1 ILE 37 HG12 0.03 0.04 -0.05 -0.04 1.49 1.47 1o13A1 ILE 37 HG13 0.03 -0.01 -0.02 -0.04 1.21 1.17 1o13A1 ILE 37 HG23 0.02 0.00 -0.24 -0.04 0.93 0.67 1o13A1 ILE 37 HD13 0.02 -0.00 -0.00 -0.04 0.88 0.85 1o13A1 ALA 38 H 0.03 0.73 0.44 -0.55 8.40 9.04 1o13A1 ALA 38 HA 0.02 0.18 0.90 -0.75 4.34 4.68 1o13A1 ALA 38 HB3 0.02 -0.01 -0.09 -0.04 1.41 1.29 1o13A1 ASP 39 H 0.03 0.32 0.30 -0.55 8.40 8.50 1o13A1 ASP 39 HA 0.02 0.12 0.67 -0.75 4.63 4.68 1o13A1 ASP 39 HB2 0.02 0.11 -0.24 -0.04 2.71 2.56 1o13A1 ASP 39 HB3 0.03 -0.07 0.01 -0.04 2.70 2.63 1o13A1 ILE 40 H 0.03 0.24 0.15 -0.55 8.25 8.12 1o13A1 ILE 40 HA 0.05 0.28 0.99 -0.75 4.18 4.75 1o13A1 ILE 40 HB 0.02 -0.05 0.07 -0.04 1.89 1.88 1o13A1 ILE 40 HG12 0.03 0.09 -0.12 -0.04 1.49 1.45 1o13A1 ILE 40 HG13 0.02 -0.06 -0.41 -0.04 1.21 0.72 1o13A1 ILE 40 HG23 0.02 -0.02 -0.29 -0.04 0.93 0.61 1o13A1 ILE 40 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 1o13A1 SER 41 H 0.11 0.68 0.23 -0.55 8.46 8.93 1o13A1 SER 41 HA 0.07 0.13 0.97 -0.75 4.49 4.91 1o13A1 SER 41 HB2 0.08 0.00 -0.02 -0.04 3.95 3.98 1o13A1 SER 41 HB3 0.18 0.07 0.21 -0.04 3.93 4.35 1o13A1 VAL 42 H 0.06 0.17 0.13 -0.55 8.24 8.05 1o13A1 VAL 42 HA 0.10 0.19 0.85 -0.75 4.13 4.52 1o13A1 VAL 42 HB -0.03 -0.01 0.13 -0.04 2.12 2.17 1o13A1 VAL 42 HG13 -0.15 -0.01 -0.19 -0.04 0.97 0.58 1o13A1 VAL 42 HG23 -0.03 -0.03 -0.07 -0.04 0.95 0.78 1o13A1 GLU 43 H 0.28 0.71 0.36 -0.55 8.60 9.40 1o13A1 GLU 43 HA 0.24 0.11 0.97 -0.75 4.29 4.85 1o13A1 GLU 43 HB2 0.60 0.04 0.06 -0.04 2.09 2.74 1o13A1 GLU 43 HB3 0.37 0.06 0.03 -0.04 1.99 2.41 1o13A1 GLU 43 HG2 0.19 0.03 -0.18 -0.04 2.34 2.33 1o13A1 GLU 43 HG3 0.31 -0.08 -0.57 -0.04 2.34 1.95 1o13A1 GLU 44 H 0.22 0.10 0.15 -0.55 8.60 8.52 1o13A1 GLU 44 HA 0.08 0.14 0.52 -0.75 4.29 4.27 1o13A1 GLU 44 HB2 0.06 -0.04 0.03 -0.04 2.09 2.10 1o13A1 GLU 44 HB3 -0.05 0.10 -0.06 -0.04 1.99 1.93 1o13A1 GLU 44 HG2 0.08 0.03 0.04 -0.04 2.34 2.45 1o13A1 GLU 44 HG3 0.15 -0.06 0.09 -0.04 2.34 2.48 1o13A1 ASN 45 H -0.17 0.69 0.19 -0.55 8.53 8.70 1o13A1 ASN 45 HA -0.13 0.11 0.57 -0.75 4.76 4.56 1o13A1 ASN 45 HB2 -0.09 -0.03 -0.22 -0.04 2.88 2.49 1o13A1 ASN 45 HB3 -0.20 0.14 0.03 -0.04 2.79 2.72 1o13A1 ASN 45 HD21 -0.09 0.21 -0.08 -0.04 7.03 7.03 1o13A1 ASN 45 HD22 -0.22 0.47 -0.16 -0.04 7.74 7.79 1o13A1 PRO 46 HA -0.13 0.07 0.36 -0.51 4.44 4.23 1o13A1 PRO 46 HB2 -0.23 0.02 -0.05 -0.04 2.28 1.99 1o13A1 PRO 46 HB3 -0.11 0.02 0.05 -0.04 2.02 1.94 1o13A1 PRO 46 HG2 -0.27 0.04 0.04 -0.04 2.03 1.79 1o13A1 PRO 46 HG3 -0.12 0.05 0.01 -0.04 2.03 1.92 1o13A1 PRO 46 HD2 -1.26 0.02 0.16 -0.04 3.68 2.56 1o13A1 PRO 46 HD3 -0.65 0.45 0.29 -0.04 3.65 3.71 1o13A1 LEU 47 H -0.23 0.10 -0.39 -0.55 8.37 7.30 1o13A1 LEU 47 HA -0.08 0.16 0.48 -0.75 4.35 4.15 1o13A1 LEU 47 HB2 -0.08 0.06 -0.02 -0.04 1.64 1.56 1o13A1 LEU 47 HB3 -0.03 -0.07 0.08 -0.04 1.64 1.58 1o13A1 LEU 47 HG -0.04 -0.05 -0.19 -0.04 1.64 1.33 1o13A1 LEU 47 HD13 -0.08 -0.01 -0.34 -0.04 0.93 0.46 1o13A1 LEU 47 HD23 -0.20 -0.03 -0.09 -0.04 0.89 0.52 1o13A1 ALA 48 H -0.13 0.46 -0.46 -0.55 8.40 7.72 1o13A1 ALA 48 HA -0.10 0.09 0.64 -0.75 4.34 4.22 1o13A1 ALA 48 HB3 -0.17 0.05 -0.01 -0.04 1.41 1.24 1o13A1 GLN 49 H -0.08 0.18 -0.29 -0.55 8.47 7.74 1o13A1 GLN 49 HA -0.05 -0.01 0.43 -0.75 4.36 3.98 1o13A1 GLN 49 HB2 -0.03 0.05 -0.01 -0.04 2.15 2.12 1o13A1 GLN 49 HB3 -0.02 0.00 0.01 -0.04 2.02 1.97 1o13A1 GLN 49 HG2 -0.07 0.05 0.06 -0.04 2.40 2.40 1o13A1 GLN 49 HG3 -0.04 -0.01 0.04 -0.04 2.39 2.34 1o13A1 GLN 49 HE21 -0.05 -0.03 -0.02 -0.04 6.97 6.82 1o13A1 GLN 49 HE22 -0.08 0.04 -0.05 -0.04 7.69 7.56 1o13A1 ASP 50 H -0.01 0.05 0.15 -0.55 8.40 8.04 1o13A1 ASP 50 HA -0.04 0.05 0.43 -0.75 4.63 4.32 1o13A1 ASP 50 HB2 0.00 0.01 0.15 -0.04 2.71 2.83 1o13A1 ASP 50 HB3 0.05 -0.01 0.10 -0.04 2.70 2.80 1o13A1 HIS 51 H -0.14 0.10 0.16 -0.55 8.41 7.99 1o13A1 HIS 51 HA 0.08 -0.04 0.30 -0.75 4.63 4.22 1o13A1 HIS 51 HB2 0.01 0.14 -0.36 -0.04 3.26 3.01 1o13A1 HIS 51 HB3 0.03 -0.01 0.23 -0.04 3.20 3.41 1o13A1 HIS 51 HD2 -0.00 -0.01 -0.10 -0.04 6.97 6.82 1o13A1 HIS 51 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.69 1o13A1 VAL 52 H 0.06 0.51 -0.25 -0.55 8.24 8.01 1o13A1 VAL 52 HA -0.03 0.09 0.70 -0.75 4.13 4.14 1o13A1 VAL 52 HB -0.02 0.06 -0.04 -0.04 2.12 2.08 1o13A1 VAL 52 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.76 1o13A1 VAL 52 HG23 0.00 0.03 -0.21 -0.04 0.95 0.73 1o13A1 HIS 53 H -0.39 0.30 0.15 -0.55 8.41 7.92 1o13A1 HIS 53 HA -0.04 0.18 0.60 -0.75 4.63 4.61 1o13A1 HIS 53 HB2 -0.02 -0.14 0.07 -0.04 3.26 3.13 1o13A1 HIS 53 HB3 -0.04 0.19 -0.17 -0.04 3.20 3.13 1o13A1 HIS 53 HD2 -0.00 -0.02 -0.44 -0.04 6.97 6.46 1o13A1 HIS 53 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.63 1o13A1 GLY 54 H 0.08 0.06 0.07 -0.55 8.43 8.10 1o13A1 GLY 54 HA2 0.07 -0.10 0.37 -0.51 4.01 3.85 1o13A1 GLY 54 HA3 -0.02 0.29 0.78 -0.51 4.01 4.55 1o13A1 ALA 55 H 0.03 0.11 0.14 -0.55 8.40 8.13 1o13A1 ALA 55 HA 0.01 0.01 0.36 -0.75 4.34 3.96 1o13A1 ALA 55 HB3 0.01 0.09 -0.05 -0.04 1.41 1.42 1o13A1 VAL 56 H 0.07 0.01 -0.13 -0.55 8.24 7.63 1o13A1 VAL 56 HA 0.09 0.16 0.44 -0.75 4.13 4.06 1o13A1 VAL 56 HB 0.17 -0.08 0.04 -0.04 2.12 2.21 1o13A1 VAL 56 HG13 -0.10 0.03 -0.10 -0.04 0.97 0.76 1o13A1 VAL 56 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 1o13A1 PRO 57 HA -0.22 0.12 0.39 -0.51 4.44 4.22 1o13A1 PRO 57 HB2 -0.42 0.07 -0.10 -0.04 2.28 1.79 1o13A1 PRO 57 HB3 -1.78 0.15 -0.03 -0.04 2.02 0.32 1o13A1 PRO 57 HG2 -0.28 0.03 0.06 -0.04 2.03 1.81 1o13A1 PRO 57 HG3 -0.34 0.02 0.01 -0.04 2.03 1.68 1o13A1 PRO 57 HD2 -0.03 0.02 0.03 -0.04 3.68 3.66 1o13A1 PRO 57 HD3 0.16 -0.02 0.11 -0.04 3.65 3.86 1o13A1 ASN 58 H -0.03 0.05 -0.50 -0.55 8.53 7.51 1o13A1 ASN 58 HA -0.01 0.12 0.34 -0.75 4.76 4.46 1o13A1 ASN 58 HB2 0.04 0.18 0.06 -0.04 2.88 3.11 1o13A1 ASN 58 HB3 0.01 0.03 -0.00 -0.04 2.79 2.79 1o13A1 ASN 58 HD21 -0.02 -0.00 -0.02 -0.04 7.03 6.95 1o13A1 ASN 58 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.73 1o13A1 PHE 59 H 0.19 0.33 -0.15 -0.55 8.34 8.16 1o13A1 PHE 59 HA -0.01 0.04 0.43 -0.75 4.62 4.33 1o13A1 PHE 59 HB2 0.00 0.01 0.09 -0.04 3.15 3.21 1o13A1 PHE 59 HB3 -0.01 0.06 0.18 -0.04 3.06 3.25 1o13A1 PHE 59 HD2 -0.05 0.00 -0.07 -0.04 7.28 7.13 1o13A1 PHE 59 HE2 0.20 -0.02 -0.07 -0.04 7.38 7.46 1o13A1 PHE 59 HZ 0.22 0.06 -0.05 -0.04 7.32 7.51 1o13A1 VAL 60 H 0.15 0.44 -0.24 -0.55 8.24 8.05 1o13A1 VAL 60 HA 0.00 0.00 0.28 -0.75 4.13 3.66 1o13A1 VAL 60 HB 0.42 0.12 0.10 -0.04 2.12 2.72 1o13A1 VAL 60 HG13 0.17 -0.00 -0.20 -0.04 0.97 0.89 1o13A1 VAL 60 HG23 -0.21 0.01 -0.06 -0.04 0.95 0.65 1o13A1 LYS 61 H 0.10 0.55 -0.15 -0.55 8.42 8.37 1o13A1 LYS 61 HA 0.06 0.15 0.36 -0.75 4.32 4.14 1o13A1 LYS 61 HB2 0.12 0.02 0.03 -0.04 1.87 2.00 1o13A1 LYS 61 HB3 0.03 -0.00 0.10 -0.04 1.79 1.88 1o13A1 LYS 61 HG2 0.03 -0.04 -0.09 -0.04 1.46 1.32 1o13A1 LYS 61 HG3 0.00 -0.04 -0.25 -0.04 1.46 1.14 1o13A1 LYS 61 HD2 0.04 0.08 -0.00 -0.04 1.69 1.76 1o13A1 LYS 61 HD3 0.08 0.03 -0.08 -0.04 1.68 1.68 1o13A1 LYS 61 HE2 0.02 0.08 -0.07 -0.04 2.99 2.98 1o13A1 LYS 61 HE3 0.03 -0.01 -0.09 -0.04 2.99 2.88 1o13A1 GLU 62 H -0.08 0.57 -0.20 -0.55 8.60 8.34 1o13A1 GLU 62 HA -0.08 -0.01 0.34 -0.75 4.29 3.78 1o13A1 GLU 62 HB2 -0.20 0.18 0.18 -0.04 2.09 2.20 1o13A1 GLU 62 HB3 -0.16 -0.07 -0.09 -0.04 1.99 1.63 1o13A1 GLU 62 HG2 -0.04 -0.05 0.04 -0.04 2.34 2.24 1o13A1 GLU 62 HG3 -0.03 0.12 0.03 -0.04 2.34 2.42 1o13A1 LYS 63 H -0.35 0.38 -0.45 -0.55 8.42 7.44 1o13A1 LYS 63 HA -0.39 0.03 0.52 -0.75 4.32 3.74 1o13A1 LYS 63 HB2 -0.92 0.16 0.06 -0.04 1.87 1.13 1o13A1 LYS 63 HB3 -1.45 -0.10 0.10 -0.04 1.79 0.31 1o13A1 LYS 63 HG2 -0.88 0.08 -0.01 -0.04 1.46 0.61 1o13A1 LYS 63 HG3 -1.32 -0.07 -0.04 -0.04 1.46 -0.02 1o13A1 LYS 63 HD2 -0.71 -0.05 -0.00 -0.04 1.69 0.89 1o13A1 LYS 63 HD3 -0.45 0.04 -0.01 -0.04 1.68 1.21 1o13A1 LYS 63 HE2 -0.27 0.00 -0.05 -0.04 2.99 2.63 1o13A1 LYS 63 HE3 -0.23 -0.02 -0.04 -0.04 2.99 2.67 1o13A1 GLY 64 H -0.13 0.61 -0.55 -0.55 8.43 7.82 1o13A1 GLY 64 HA2 -0.05 0.02 0.25 -0.51 4.01 3.72 1o13A1 GLY 64 HA3 -0.08 0.04 0.52 -0.51 4.01 3.99 1o13A1 ALA 65 H 0.02 0.21 -0.21 -0.55 8.40 7.87 1o13A1 ALA 65 HA 0.06 0.13 0.31 -0.75 4.34 4.09 1o13A1 ALA 65 HB3 0.12 -0.02 -0.14 -0.04 1.41 1.33 1o13A1 GLU 66 H -0.01 0.67 0.44 -0.55 8.60 9.15 1o13A1 GLU 66 HA -0.01 0.20 0.90 -0.75 4.29 4.62 1o13A1 GLU 66 HB2 -0.01 0.04 0.15 -0.04 2.09 2.22 1o13A1 GLU 66 HB3 -0.01 -0.08 0.18 -0.04 1.99 2.04 1o13A1 GLU 66 HG2 0.00 0.20 0.04 -0.04 2.34 2.55 1o13A1 GLU 66 HG3 0.00 -0.09 0.07 -0.04 2.34 2.28 1o13A1 LEU 67 H -0.07 0.27 0.30 -0.55 8.37 8.32 1o13A1 LEU 67 HA -0.17 0.28 0.82 -0.75 4.35 4.52 1o13A1 LEU 67 HB2 -0.16 0.05 -0.08 -0.04 1.64 1.41 1o13A1 LEU 67 HB3 -0.19 -0.03 0.03 -0.04 1.64 1.41 1o13A1 LEU 67 HG -0.27 -0.02 -0.40 -0.04 1.64 0.90 1o13A1 LEU 67 HD13 -0.20 0.05 -0.18 -0.04 0.93 0.56 1o13A1 LEU 67 HD23 -0.76 -0.02 -0.13 -0.04 0.89 -0.06 1o13A1 VAL 68 H -0.27 0.68 0.31 -0.55 8.24 8.41 1o13A1 VAL 68 HA -0.15 0.24 1.04 -0.75 4.13 4.51 1o13A1 VAL 68 HB -0.52 -0.07 0.03 -0.04 2.12 1.52 1o13A1 VAL 68 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 1o13A1 VAL 68 HG23 -0.64 0.00 -0.27 -0.04 0.95 0.00 1o13A1 ILE 69 H -0.07 0.65 0.31 -0.55 8.25 8.60 1o13A1 ILE 69 HA -0.08 0.23 0.99 -0.75 4.18 4.56 1o13A1 ILE 69 HB -0.05 -0.04 0.07 -0.04 1.89 1.82 1o13A1 ILE 69 HG12 -0.17 0.05 -0.11 -0.04 1.49 1.23 1o13A1 ILE 69 HG13 -0.19 -0.07 -0.30 -0.04 1.21 0.61 1o13A1 ILE 69 HG23 -0.02 -0.00 -0.15 -0.04 0.93 0.72 1o13A1 ILE 69 HD13 -0.15 0.00 -0.16 -0.04 0.88 0.54 1o13A1 VAL 70 H -0.02 0.78 0.35 -0.55 8.24 8.81 1o13A1 VAL 70 HA 0.06 0.22 0.90 -0.75 4.13 4.55 1o13A1 VAL 70 HB 0.13 -0.00 -0.03 -0.04 2.12 2.17 1o13A1 VAL 70 HG13 0.11 -0.00 -0.34 -0.04 0.97 0.70 1o13A1 VAL 70 HG23 -0.00 0.02 -0.43 -0.04 0.95 0.50 1o13A1 ARG 71 H 0.05 0.25 0.08 -0.55 8.46 8.28 1o13A1 ARG 71 HA 0.00 0.11 0.85 -0.75 4.34 4.55 1o13A1 ARG 71 HB2 -0.01 0.09 0.05 -0.04 1.90 1.99 1o13A1 ARG 71 HB3 -0.02 0.05 0.32 -0.04 1.80 2.11 1o13A1 ARG 71 HG2 -0.03 -0.06 -0.08 -0.04 1.67 1.46 1o13A1 ARG 71 HG3 -0.02 0.09 0.04 -0.04 1.67 1.74 1o13A1 ARG 71 HD2 -0.04 0.03 -0.01 -0.04 3.22 3.17 1o13A1 ARG 71 HD3 -0.08 -0.09 0.13 -0.04 3.22 3.14 1o13A1 GLY 72 H 0.02 0.40 0.23 -0.55 8.43 8.53 1o13A1 GLY 72 HA2 0.03 0.16 0.92 -0.51 4.01 4.62 1o13A1 GLY 72 HA3 0.03 0.07 0.40 -0.51 4.01 4.01 1o13A1 ILE 73 H 0.07 0.38 0.21 -0.55 8.25 8.36 1o13A1 ILE 73 HA 0.18 -0.11 0.58 -0.75 4.18 4.07 1o13A1 ILE 73 HB 0.03 0.17 -0.22 -0.04 1.89 1.83 1o13A1 ILE 73 HG12 -0.06 0.09 -0.08 -0.04 1.49 1.40 1o13A1 ILE 73 HG13 -0.17 -0.15 0.10 -0.04 1.21 0.95 1o13A1 ILE 73 HG23 -0.01 0.02 -0.23 -0.04 0.93 0.67 1o13A1 ILE 73 HD13 -0.34 0.03 -0.19 -0.04 0.88 0.34 1o13A1 GLY 74 H 0.10 0.04 0.18 -0.55 8.43 8.21 1o13A1 GLY 74 HA2 0.05 0.21 0.65 -0.51 4.01 4.41 1o13A1 GLY 74 HA3 0.05 -0.01 0.39 -0.51 4.01 3.94 1o13A1 ARG 75 H 0.02 0.21 0.21 -0.55 8.46 8.35 1o13A1 ARG 75 HA 0.01 0.16 0.40 -0.75 4.34 4.15 1o13A1 ARG 75 HB2 0.01 -0.03 0.13 -0.04 1.90 1.97 1o13A1 ARG 75 HB3 0.01 0.09 0.06 -0.04 1.80 1.92 1o13A1 ARG 75 HG2 0.01 0.08 0.08 -0.04 1.67 1.80 1o13A1 ARG 75 HG3 0.02 -0.05 0.16 -0.04 1.67 1.75 1o13A1 ARG 75 HD2 0.01 -0.02 0.05 -0.04 3.22 3.23 1o13A1 ARG 75 HD3 0.01 0.04 0.03 -0.04 3.22 3.27 1o13A1 ARG 76 H 0.01 0.05 -0.14 -0.55 8.46 7.83 1o13A1 ARG 76 HA 0.00 0.16 0.41 -0.75 4.34 4.15 1o13A1 ARG 76 HB2 0.02 -0.09 0.07 -0.04 1.90 1.86 1o13A1 ARG 76 HB3 0.01 0.08 0.02 -0.04 1.80 1.86 1o13A1 ARG 76 HG2 0.01 0.09 0.04 -0.04 1.67 1.76 1o13A1 ARG 76 HG3 0.01 -0.09 0.08 -0.04 1.67 1.63 1o13A1 ARG 76 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 1o13A1 ARG 76 HD3 0.01 0.05 0.02 -0.04 3.22 3.25 1o13A1 ALA 77 H 0.01 0.03 -0.19 -0.55 8.40 7.69 1o13A1 ALA 77 HA -0.11 0.06 0.43 -0.75 4.34 3.97 1o13A1 ALA 77 HB3 -0.10 0.02 0.06 -0.04 1.41 1.35 1o13A1 ILE 78 H -0.01 0.46 -0.19 -0.55 8.25 7.96 1o13A1 ILE 78 HA 0.11 0.06 0.33 -0.75 4.18 3.93 1o13A1 ILE 78 HB 0.01 0.06 0.12 -0.04 1.89 2.04 1o13A1 ILE 78 HG12 -0.01 0.01 -0.09 -0.04 1.49 1.35 1o13A1 ILE 78 HG13 -0.01 0.05 -0.12 -0.04 1.21 1.09 1o13A1 ILE 78 HG23 0.02 0.01 -0.12 -0.04 0.93 0.80 1o13A1 ILE 78 HD13 0.00 -0.02 -0.16 -0.04 0.88 0.67 1o13A1 ALA 79 H 0.01 0.52 -0.16 -0.55 8.40 8.21 1o13A1 ALA 79 HA 0.02 0.04 0.39 -0.75 4.34 4.04 1o13A1 ALA 79 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1o13A1 ALA 80 H -0.05 0.44 -0.16 -0.55 8.40 8.08 1o13A1 ALA 80 HA -0.04 0.03 0.39 -0.75 4.34 3.96 1o13A1 ALA 80 HB3 -0.15 -0.02 0.09 -0.04 1.41 1.28 1o13A1 PHE 81 H -0.01 0.50 -0.14 -0.55 8.34 8.14 1o13A1 PHE 81 HA -0.02 0.01 0.40 -0.75 4.62 4.27 1o13A1 PHE 81 HB2 -0.08 0.01 0.13 -0.04 3.15 3.18 1o13A1 PHE 81 HB3 -0.05 0.23 -0.09 -0.04 3.06 3.11 1o13A1 PHE 81 HD2 -0.13 0.04 -0.13 -0.04 7.28 7.02 1o13A1 PHE 81 HE2 -0.48 -0.03 -0.11 -0.04 7.38 6.73 1o13A1 PHE 81 HZ 0.27 -0.03 -0.11 -0.04 7.32 7.41 1o13A1 GLU 82 H 0.11 0.47 -0.09 -0.55 8.60 8.54 1o13A1 GLU 82 HA 0.05 0.05 0.41 -0.75 4.29 4.05 1o13A1 GLU 82 HB2 0.03 0.04 0.17 -0.04 2.09 2.29 1o13A1 GLU 82 HB3 0.03 -0.07 0.02 -0.04 1.99 1.92 1o13A1 GLU 82 HG2 0.03 -0.03 0.06 -0.04 2.34 2.36 1o13A1 GLU 82 HG3 0.05 0.29 0.12 -0.04 2.34 2.76 1o13A1 ALA 83 H 0.03 0.46 -0.24 -0.55 8.40 8.10 1o13A1 ALA 83 HA 0.02 -0.01 0.25 -0.75 4.34 3.84 1o13A1 ALA 83 HB3 0.00 -0.02 0.11 -0.04 1.41 1.46 1o13A1 GLY 85 HA2 0.02 -0.06 0.20 -0.51 4.01 3.66 1o13A1 GLY 85 HA3 0.02 -0.12 0.32 -0.51 4.01 3.73 1o13A1 VAL 86 H 0.08 0.73 0.16 -0.55 8.24 8.66 1o13A1 VAL 86 HA -0.01 0.27 0.95 -0.75 4.13 4.58 1o13A1 VAL 86 HB 0.25 -0.12 0.03 -0.04 2.12 2.24 1o13A1 VAL 86 HG13 -0.30 -0.03 -0.48 -0.04 0.97 0.12 1o13A1 VAL 86 HG23 0.15 0.03 -0.14 -0.04 0.95 0.95 1o13A1 LYS 87 H -0.07 0.55 0.25 -0.55 8.42 8.59 1o13A1 LYS 87 HA -0.05 0.04 0.53 -0.75 4.32 4.09 1o13A1 LYS 87 HB2 -0.09 -0.03 0.15 -0.04 1.87 1.86 1o13A1 LYS 87 HB3 -0.05 -0.03 0.04 -0.04 1.79 1.71 1o13A1 LYS 87 HG2 -0.02 0.18 0.11 -0.04 1.46 1.68 1o13A1 LYS 87 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 1o13A1 LYS 87 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 1o13A1 LYS 87 HD3 -0.01 0.02 -0.17 -0.04 1.68 1.49 1o13A1 LYS 87 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.87 1o13A1 LYS 87 HE3 0.00 0.10 -0.07 -0.04 2.99 2.99 1o13A1 VAL 88 H -0.08 0.18 0.20 -0.55 8.24 7.99 1o13A1 VAL 88 HA -0.22 0.27 1.05 -0.75 4.13 4.48 1o13A1 VAL 88 HB -0.07 -0.04 0.09 -0.04 2.12 2.06 1o13A1 VAL 88 HG13 -0.12 -0.04 -0.25 -0.04 0.97 0.53 1o13A1 VAL 88 HG23 -0.22 0.04 -0.17 -0.04 0.95 0.56 1o13A1 ILE 89 H -0.12 0.70 0.33 -0.55 8.25 8.61 1o13A1 ILE 89 HA -0.03 0.14 0.91 -0.75 4.18 4.45 1o13A1 ILE 89 HB -0.08 -0.03 0.17 -0.04 1.89 1.91 1o13A1 ILE 89 HG12 0.00 0.03 0.00 -0.04 1.49 1.49 1o13A1 ILE 89 HG13 -0.07 -0.06 -0.38 -0.04 1.21 0.66 1o13A1 ILE 89 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 1o13A1 ILE 89 HD13 0.00 0.01 -0.07 -0.04 0.88 0.77 1o13A1 LYS 90 H -0.02 0.15 0.09 -0.55 8.42 8.10 1o13A1 LYS 90 HA -0.01 0.18 0.87 -0.75 4.32 4.61 1o13A1 LYS 90 HB2 -0.00 0.01 -0.05 -0.04 1.87 1.79 1o13A1 LYS 90 HB3 0.00 0.09 0.07 -0.04 1.79 1.91 1o13A1 LYS 90 HG2 -0.02 -0.03 -0.25 -0.04 1.46 1.11 1o13A1 LYS 90 HG3 -0.02 0.01 -0.15 -0.04 1.46 1.25 1o13A1 LYS 90 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 1o13A1 LYS 90 HD3 -0.01 -0.03 -0.09 -0.04 1.68 1.52 1o13A1 LYS 90 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 1o13A1 LYS 90 HE3 0.00 0.04 -0.04 -0.04 2.99 2.96 1o13A1 GLY 91 H 0.00 0.56 0.29 -0.55 8.43 8.73 1o13A1 GLY 91 HA2 -0.00 -0.02 0.42 -0.51 4.01 3.89 1o13A1 GLY 91 HA3 0.00 0.00 0.50 -0.51 4.01 4.01 1o13A1 ALA 92 H 0.00 0.54 0.05 -0.55 8.40 8.45 1o13A1 ALA 92 HA 0.01 0.12 0.56 -0.75 4.34 4.27 1o13A1 ALA 92 HB3 0.01 -0.01 -0.12 -0.04 1.41 1.24 1o13A1 SER 93 H 0.01 0.27 0.13 -0.55 8.46 8.32 1o13A1 SER 93 HA -0.00 0.10 0.63 -0.75 4.49 4.47 1o13A1 SER 93 HB2 -0.00 -0.01 -0.00 -0.04 3.95 3.90 1o13A1 SER 93 HB3 -0.00 -0.05 0.01 -0.04 3.93 3.84 1o13A1 GLY 94 H -0.00 0.19 0.16 -0.55 8.43 8.23 1o13A1 GLY 94 HA2 -0.00 0.02 0.29 -0.51 4.01 3.81 1o13A1 GLY 94 HA3 0.00 0.20 0.89 -0.51 4.01 4.59 1o13A1 THR 95 H -0.00 0.07 0.13 -0.55 8.28 7.93 1o13A1 THR 95 HA -0.01 0.23 0.53 -0.75 4.39 4.39 1o13A1 THR 95 HB -0.01 0.03 0.01 -0.04 4.32 4.30 1o13A1 THR 95 HG23 -0.01 0.04 -0.03 -0.04 1.22 1.18 1o13A1 VAL 96 H -0.01 0.48 0.08 -0.55 8.24 8.23 1o13A1 VAL 96 HA -0.00 0.07 0.29 -0.75 4.13 3.73 1o13A1 VAL 96 HB -0.01 0.03 0.13 -0.04 2.12 2.23 1o13A1 VAL 96 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.71 1o13A1 VAL 96 HG23 -0.01 0.07 -0.04 -0.04 0.95 0.92 1o13A1 GLU 97 H 0.00 0.52 0.03 -0.55 8.60 8.61 1o13A1 GLU 97 HA 0.01 0.05 0.34 -0.75 4.29 3.94 1o13A1 GLU 97 HB2 0.00 0.04 0.12 -0.04 2.09 2.22 1o13A1 GLU 97 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 1o13A1 GLU 97 HG2 0.01 0.01 -0.22 -0.04 2.34 2.10 1o13A1 GLU 97 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 1o13A1 GLU 98 H 0.01 0.03 -0.30 -0.55 8.60 7.79 1o13A1 GLU 98 HA 0.01 0.07 0.42 -0.75 4.29 4.03 1o13A1 GLU 98 HB2 0.01 -0.04 0.15 -0.04 2.09 2.16 1o13A1 GLU 98 HB3 0.01 0.09 0.02 -0.04 1.99 2.07 1o13A1 GLU 98 HG2 0.00 0.07 0.03 -0.04 2.34 2.41 1o13A1 GLU 98 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 1o13A1 VAL 99 H 0.01 0.61 -0.16 -0.55 8.24 8.16 1o13A1 VAL 99 HA 0.03 0.06 0.38 -0.75 4.13 3.85 1o13A1 VAL 99 HB 0.02 -0.01 -0.08 -0.04 2.12 2.01 1o13A1 VAL 99 HG13 0.01 0.03 -0.30 -0.04 0.97 0.67 1o13A1 VAL 99 HG23 0.00 0.05 -0.12 -0.04 0.95 0.84 1o13A1 VAL 100 H 0.03 0.55 -0.18 -0.55 8.24 8.09 1o13A1 VAL 100 HA 0.08 0.07 0.42 -0.75 4.13 3.95 1o13A1 VAL 100 HB 0.04 0.06 0.07 -0.04 2.12 2.24 1o13A1 VAL 100 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.80 1o13A1 VAL 100 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 1o13A1 ASN 101 H 0.04 0.51 -0.15 -0.55 8.53 8.38 1o13A1 ASN 101 HA 0.03 0.03 0.43 -0.75 4.76 4.50 1o13A1 ASN 101 HB2 0.02 0.08 0.16 -0.04 2.88 3.10 1o13A1 ASN 101 HB3 0.01 -0.03 0.02 -0.04 2.79 2.75 1o13A1 ASN 101 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.92 1o13A1 ASN 101 HD22 0.01 -0.04 -0.07 -0.04 7.74 7.60 1o13A1 GLN 102 H 0.04 0.50 -0.27 -0.55 8.47 8.20 1o13A1 GLN 102 HA 0.01 -0.01 0.41 -0.75 4.36 4.02 1o13A1 GLN 102 HB2 0.05 0.13 0.15 -0.04 2.15 2.44 1o13A1 GLN 102 HB3 0.03 -0.04 -0.04 -0.04 2.02 1.94 1o13A1 GLN 102 HG2 0.01 -0.08 0.02 -0.04 2.40 2.31 1o13A1 GLN 102 HG3 0.02 0.19 0.05 -0.04 2.39 2.61 1o13A1 GLN 102 HE21 0.01 0.16 0.02 -0.04 6.97 7.12 1o13A1 GLN 102 HE22 0.01 -0.08 -0.09 -0.04 7.69 7.48 1o13A1 TYR 103 H 0.15 0.50 -0.19 -0.55 8.29 8.20 1o13A1 TYR 103 HA -0.01 0.10 0.39 -0.75 4.56 4.29 1o13A1 TYR 103 HB2 -0.01 -0.02 0.08 -0.04 3.06 3.08 1o13A1 TYR 103 HB3 -0.01 0.11 0.18 -0.04 2.98 3.23 1o13A1 TYR 103 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.03 1o13A1 TYR 103 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.69 1o13A1 LEU 104 H 0.07 0.61 -0.12 -0.55 8.37 8.38 1o13A1 LEU 104 HA -0.31 0.01 0.36 -0.75 4.35 3.66 1o13A1 LEU 104 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 1o13A1 LEU 104 HB3 -0.03 0.08 0.01 -0.04 1.64 1.65 1o13A1 LEU 104 HG 0.17 0.17 -0.03 -0.04 1.64 1.90 1o13A1 LEU 104 HD13 0.05 -0.00 -0.36 -0.04 0.93 0.57 1o13A1 LEU 104 HD23 0.07 -0.03 -0.13 -0.04 0.89 0.76 1o13A1 SER 105 H -0.05 0.39 -0.39 -0.55 8.46 7.86 1o13A1 SER 105 HA -0.06 0.12 0.72 -0.75 4.49 4.53 1o13A1 SER 105 HB2 -0.03 -0.08 0.14 -0.04 3.95 3.94 1o13A1 SER 105 HB3 -0.02 0.03 0.09 -0.04 3.93 3.99 1o13A1 GLY 106 H -0.15 0.43 -0.48 -0.55 8.43 7.68 1o13A1 GLY 106 HA2 -0.11 0.05 0.29 -0.51 4.01 3.73 1o13A1 GLY 106 HA3 -0.07 -0.01 0.43 -0.51 4.01 3.85 1o13A1 GLN 107 H -0.03 0.46 -0.18 -0.55 8.47 8.18 1o13A1 GLN 107 HA -0.01 0.15 0.43 -0.75 4.36 4.18 1o13A1 GLN 107 HB2 0.01 -0.02 0.08 -0.04 2.15 2.17 1o13A1 GLN 107 HB3 0.00 -0.05 0.04 -0.04 2.02 1.97 1o13A1 GLN 107 HG2 -0.01 -0.02 -0.05 -0.04 2.40 2.29 1o13A1 GLN 107 HG3 -0.01 0.10 -0.16 -0.04 2.39 2.27 1o13A1 GLN 107 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.87 1o13A1 GLN 107 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63