============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 2 1.000 20.399 20.176 10.210 -99.200 -91.000 TYR 13 0.840 18.106 15.544 27.562 -99.200 -91.000 PHE 25 1.000 12.589 17.953 15.758 -99.200 -91.000 TYR 26 0.840 5.929 13.969 11.934 -99.200 -91.000 PHE 31 1.000 15.154 7.955 17.645 -99.200 -91.000 HIS 35 0.900 8.061 13.492 6.719 -99.200 -91.000 PHE 55 1.000 25.519 13.980 14.442 -99.200 -91.000 PHE 67 1.000 20.167 5.855 14.951 -99.200 -91.000 TRP 78 1.040 6.931 6.431 16.149 -99.200 -91.000 TRP6 78 1.020 9.129 6.771 16.719 -99.200 -91.000 TRP 94 1.040 19.073 4.933 30.124 -99.200 -91.000 TRP6 94 1.020 19.915 2.929 29.280 -99.200 -91.000 HIS 103 0.900 18.684 -0.040 25.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1friA1 ALA 1 HA 0.14 -0.12 0.18 -0.75 4.34 3.78 1friA1 ALA 1 HB3 0.05 0.05 0.01 -0.04 1.41 1.48 1friA1 PHE 2 H 0.29 0.03 0.08 -0.55 8.34 8.19 1friA1 PHE 2 HA 0.05 0.18 0.96 -0.75 4.62 5.05 1friA1 PHE 2 HB2 0.00 -0.10 0.04 -0.04 3.15 3.06 1friA1 PHE 2 HB3 0.04 0.01 -0.10 -0.04 3.06 2.97 1friA1 PHE 2 HD2 0.02 -0.01 -0.29 -0.04 7.28 6.96 1friA1 PHE 2 HE2 0.01 0.13 -0.08 -0.04 7.38 7.40 1friA1 PHE 2 HZ 0.02 0.13 -0.04 -0.04 7.32 7.38 1friA1 VAL 3 H 0.15 0.63 0.27 -0.55 8.24 8.74 1friA1 VAL 3 HA 0.11 0.14 0.84 -0.75 4.13 4.47 1friA1 VAL 3 HB 0.13 0.00 -0.02 -0.04 2.12 2.19 1friA1 VAL 3 HG13 0.15 0.02 -0.25 -0.04 0.97 0.85 1friA1 VAL 3 HG23 0.04 0.02 -0.25 -0.04 0.95 0.72 1friA1 VAL 4 H 0.13 0.14 0.18 -0.55 8.24 8.13 1friA1 VAL 4 HA 0.16 0.09 0.73 -0.75 4.13 4.35 1friA1 VAL 4 HB -0.07 0.14 0.22 -0.04 2.12 2.37 1friA1 VAL 4 HG13 0.09 -0.00 -0.03 -0.04 0.97 0.99 1friA1 VAL 4 HG23 0.17 -0.04 -0.19 -0.04 0.95 0.85 1friA1 THR 5 H 0.12 0.56 0.20 -0.55 8.28 8.61 1friA1 THR 5 HA -0.72 0.20 0.91 -0.75 4.39 4.02 1friA1 THR 5 HB -0.41 -0.19 0.24 -0.04 4.32 3.92 1friA1 THR 5 HG23 0.02 0.04 -0.10 -0.04 1.22 1.14 1friA1 ASP 6 H -0.59 0.17 0.19 -0.55 8.40 7.62 1friA1 ASP 6 HA -0.23 0.05 0.13 -0.75 4.63 3.83 1friA1 ASP 6 HB2 -0.11 0.03 0.22 -0.04 2.71 2.80 1friA1 ASP 6 HB3 -0.03 0.09 0.20 -0.04 2.70 2.92 1friA1 ASN 7 H 0.04 0.12 -0.06 -0.55 8.53 8.09 1friA1 ASN 7 HA 0.10 0.20 0.13 -0.75 4.76 4.44 1friA1 ASN 7 HB2 0.09 -0.03 0.11 -0.04 2.88 3.01 1friA1 ASN 7 HB3 0.11 0.04 0.03 -0.04 2.79 2.93 1friA1 ASN 7 HD21 0.12 -0.05 0.04 -0.04 7.03 7.09 1friA1 ASN 7 HD22 0.10 0.61 0.14 -0.04 7.74 8.55 1friA1 CYS 8 H 0.16 0.29 -0.21 -0.55 8.50 8.19 1friA1 CYS 8 HA 0.16 -0.10 0.46 -0.75 4.58 4.34 1friA1 CYS 8 HB2 0.19 -0.09 0.08 -0.04 2.97 3.11 1friA1 CYS 8 HB3 0.46 0.22 0.09 -0.04 2.97 3.70 1friA1 ILE 9 H 0.14 0.37 -0.12 -0.55 8.25 8.09 1friA1 ILE 9 HA 0.13 0.23 0.43 -0.75 4.18 4.22 1friA1 ILE 9 HB -0.00 0.08 0.08 -0.04 1.89 2.00 1friA1 ILE 9 HG12 -0.56 -0.02 -0.08 -0.04 1.49 0.78 1friA1 ILE 9 HG13 -0.22 -0.03 -0.02 -0.04 1.21 0.90 1friA1 ILE 9 HG23 -0.08 0.03 -0.22 -0.04 0.93 0.62 1friA1 ILE 9 HD13 -0.11 -0.02 -0.21 -0.04 0.88 0.50 1friA1 LYS 10 H -0.06 0.41 0.30 -0.55 8.42 8.51 1friA1 LYS 10 HA -0.22 -0.01 0.30 -0.75 4.32 3.64 1friA1 LYS 10 HB2 -0.53 0.24 -0.03 -0.04 1.87 1.52 1friA1 LYS 10 HB3 -0.86 -0.05 0.13 -0.04 1.79 0.97 1friA1 LYS 10 HG2 -0.45 -0.00 -0.01 -0.04 1.46 0.96 1friA1 LYS 10 HG3 -0.62 -0.01 -0.22 -0.04 1.46 0.57 1friA1 LYS 10 HD2 -2.54 -0.00 -0.05 -0.04 1.69 -0.95 1friA1 LYS 10 HD3 -1.78 -0.03 -0.01 -0.04 1.68 -0.18 1friA1 LYS 10 HE2 -0.42 -0.01 -0.00 -0.04 2.99 2.52 1friA1 LYS 10 HE3 -0.54 0.05 -0.01 -0.04 2.99 2.45 1friA1 CYS 11 H -0.04 0.51 -0.31 -0.55 8.50 8.11 1friA1 CYS 11 HA -0.24 0.07 0.77 -0.75 4.58 4.42 1friA1 CYS 11 HB2 0.00 0.01 0.20 -0.04 2.97 3.13 1friA1 CYS 11 HB3 -0.37 -0.20 0.05 -0.04 2.97 2.41 1friA1 LYS 12 H -0.01 0.45 0.24 -0.55 8.42 8.55 1friA1 LYS 12 HA 0.00 -0.16 0.30 -0.75 4.32 3.71 1friA1 LYS 12 HB2 -0.01 0.08 -0.24 -0.04 1.87 1.66 1friA1 LYS 12 HB3 -0.08 0.12 -0.14 -0.04 1.79 1.65 1friA1 LYS 12 HG2 -0.05 0.00 -0.08 -0.04 1.46 1.29 1friA1 LYS 12 HG3 -0.03 -0.12 -0.23 -0.04 1.46 1.04 1friA1 LYS 12 HD2 -0.06 -0.12 -0.28 -0.04 1.69 1.18 1friA1 LYS 12 HD3 -0.07 0.05 -0.05 -0.04 1.68 1.57 1friA1 LYS 12 HE2 -0.07 -0.02 -0.08 -0.04 2.99 2.77 1friA1 LYS 12 HE3 -0.09 -0.10 -0.12 -0.04 2.99 2.63 1friA1 TYR 13 H 0.11 0.01 -0.08 -0.55 8.29 7.78 1friA1 TYR 13 HA -0.02 0.24 0.45 -0.75 4.56 4.48 1friA1 TYR 13 HB2 -0.03 -0.17 0.15 -0.04 3.06 2.97 1friA1 TYR 13 HB3 -0.03 0.05 0.11 -0.04 2.98 3.06 1friA1 TYR 13 HD2 0.00 -0.05 0.05 -0.04 7.15 7.11 1friA1 TYR 13 HE2 0.03 0.04 -0.06 -0.04 6.85 6.81 1friA1 THR 14 H 0.03 -0.02 -0.27 -0.55 8.28 7.47 1friA1 THR 14 HA -0.11 -0.08 0.15 -0.75 4.39 3.59 1friA1 THR 14 HB -0.09 -0.04 0.07 -0.04 4.32 4.22 1friA1 THR 14 HG23 -0.06 0.07 -0.28 -0.04 1.22 0.92 1friA1 ASP 15 H -0.00 0.12 -0.46 -0.55 8.40 7.51 1friA1 ASP 15 HA -0.07 0.11 0.33 -0.75 4.63 4.25 1friA1 ASP 15 HB2 -0.07 -0.12 0.08 -0.04 2.71 2.56 1friA1 ASP 15 HB3 -0.08 0.13 0.05 -0.04 2.70 2.77 1friA1 CYS 16 H -0.17 -0.03 -0.49 -0.55 8.50 7.26 1friA1 CYS 16 HA -0.15 0.08 0.11 -0.75 4.58 3.86 1friA1 CYS 16 HB2 -0.42 -0.02 -0.10 -0.04 2.97 2.39 1friA1 CYS 16 HB3 -0.15 -0.00 -0.07 -0.04 2.97 2.71 1friA1 VAL 17 H -0.34 0.44 -0.33 -0.55 8.24 7.46 1friA1 VAL 17 HA -0.33 -0.02 0.19 -0.75 4.13 3.21 1friA1 VAL 17 HB -0.09 0.08 -0.12 -0.04 2.12 1.95 1friA1 VAL 17 HG13 -0.39 -0.03 -0.14 -0.04 0.97 0.36 1friA1 VAL 17 HG23 -0.11 0.10 -0.43 -0.04 0.95 0.47 1friA1 GLU 18 H -0.11 0.48 -0.31 -0.55 8.60 8.11 1friA1 GLU 18 HA -0.05 0.08 0.21 -0.75 4.29 3.78 1friA1 GLU 18 HB2 -0.06 0.17 0.12 -0.04 2.09 2.28 1friA1 GLU 18 HB3 -0.04 -0.00 -0.34 -0.04 1.99 1.57 1friA1 GLU 18 HG2 -0.03 -0.01 -0.00 -0.04 2.34 2.25 1friA1 GLU 18 HG3 -0.04 0.01 0.07 -0.04 2.34 2.34 1friA1 VAL 19 H -0.06 0.18 -0.31 -0.55 8.24 7.50 1friA1 VAL 19 HA -0.02 0.18 0.69 -0.75 4.13 4.22 1friA1 VAL 19 HB -0.04 0.02 -0.06 -0.04 2.12 2.00 1friA1 VAL 19 HG13 -0.03 0.04 -0.27 -0.04 0.97 0.67 1friA1 VAL 19 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.86 1friA1 CYS 20 H 0.03 0.34 -0.32 -0.55 8.50 8.00 1friA1 CYS 20 HA 0.05 -0.03 0.38 -0.75 4.58 4.23 1friA1 CYS 20 HB2 0.32 0.08 0.07 -0.04 2.97 3.40 1friA1 CYS 20 HB3 0.14 0.12 0.16 -0.04 2.97 3.35 1friA1 PRO 21 HA 0.00 0.18 0.36 -0.51 4.44 4.47 1friA1 PRO 21 HB2 -0.00 0.05 0.04 -0.04 2.28 2.32 1friA1 PRO 21 HB3 -0.01 0.07 0.11 -0.04 2.02 2.16 1friA1 PRO 21 HG2 -0.01 -0.04 0.12 -0.04 2.03 2.06 1friA1 PRO 21 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 1friA1 PRO 21 HD2 -0.00 -0.13 0.28 -0.04 3.68 3.79 1friA1 PRO 21 HD3 -0.01 0.40 0.32 -0.04 3.65 4.32 1friA1 VAL 22 H 0.01 -0.06 -0.15 -0.55 8.24 7.49 1friA1 VAL 22 HA 0.00 0.33 0.90 -0.75 4.13 4.61 1friA1 VAL 22 HB -0.00 0.10 0.12 -0.04 2.12 2.29 1friA1 VAL 22 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 1friA1 VAL 22 HG23 -0.00 -0.00 0.01 -0.04 0.95 0.91 1friA1 ASN 23 H 0.04 0.11 -0.32 -0.55 8.53 7.81 1friA1 ASN 23 HA 0.07 0.01 0.34 -0.75 4.76 4.42 1friA1 ASN 23 HB2 -0.01 0.14 0.06 -0.04 2.88 3.03 1friA1 ASN 23 HB3 -0.03 0.01 0.20 -0.04 2.79 2.93 1friA1 ASN 23 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.96 1friA1 ASN 23 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.60 1friA1 CYS 24 H 0.01 -0.05 -0.10 -0.55 8.50 7.82 1friA1 CYS 24 HA 0.04 0.41 0.98 -0.75 4.58 5.26 1friA1 CYS 24 HB2 0.11 -0.07 0.19 -0.04 2.97 3.16 1friA1 CYS 24 HB3 0.03 0.16 -0.18 -0.04 2.97 2.94 1friA1 PHE 25 H 0.08 0.17 -0.20 -0.55 8.34 7.85 1friA1 PHE 25 HA 0.11 0.29 0.93 -0.75 4.62 5.20 1friA1 PHE 25 HB2 -0.06 0.11 0.06 -0.04 3.15 3.22 1friA1 PHE 25 HB3 -0.02 0.02 -0.01 -0.04 3.06 3.01 1friA1 PHE 25 HD2 -0.01 0.04 -0.14 -0.04 7.28 7.13 1friA1 PHE 25 HE2 -0.00 -0.03 -0.20 -0.04 7.38 7.11 1friA1 PHE 25 HZ -0.00 -0.08 -0.19 -0.04 7.32 7.01 1friA1 TYR 26 H 0.34 0.45 0.35 -0.55 8.29 8.88 1friA1 TYR 26 HA 0.15 0.26 0.67 -0.75 4.56 4.89 1friA1 TYR 26 HB2 0.23 -0.15 -0.06 -0.04 3.06 3.04 1friA1 TYR 26 HB3 0.29 0.09 -0.23 -0.04 2.98 3.09 1friA1 TYR 26 HD2 0.13 0.11 -0.36 -0.04 7.15 6.99 1friA1 TYR 26 HE2 0.09 -0.09 -0.06 -0.04 6.85 6.75 1friA1 GLU 27 H 0.16 0.81 0.12 -0.55 8.60 9.15 1friA1 GLU 27 HA -0.07 0.05 0.87 -0.75 4.29 4.38 1friA1 GLU 27 HB2 -0.05 -0.06 -0.11 -0.04 2.09 1.84 1friA1 GLU 27 HB3 -0.10 0.03 0.04 -0.04 1.99 1.92 1friA1 GLU 27 HG2 -0.23 0.21 -0.22 -0.04 2.34 2.06 1friA1 GLU 27 HG3 -0.11 -0.10 -0.04 -0.04 2.34 2.05 1friA1 GLY 28 H -0.60 0.47 0.36 -0.55 8.43 8.11 1friA1 GLY 28 HA2 -1.54 0.22 0.90 -0.51 4.01 3.08 1friA1 GLY 28 HA3 -2.31 -0.02 0.36 -0.51 4.01 1.53 1friA1 PRO 29 HA -0.15 0.08 0.41 -0.51 4.44 4.27 1friA1 PRO 29 HB2 -0.05 -0.03 0.09 -0.04 2.28 2.25 1friA1 PRO 29 HB3 -0.07 0.03 0.10 -0.04 2.02 2.04 1friA1 PRO 29 HG2 -0.02 0.14 -0.03 -0.04 2.03 2.08 1friA1 PRO 29 HG3 -0.10 0.04 0.06 -0.04 2.03 2.00 1friA1 PRO 29 HD2 -0.19 0.24 0.19 -0.04 3.68 3.88 1friA1 PRO 29 HD3 -0.40 0.13 0.20 -0.04 3.65 3.54 1friA1 ASN 30 H -0.06 0.07 -0.18 -0.55 8.53 7.80 1friA1 ASN 30 HA -0.05 0.28 0.88 -0.75 4.76 5.11 1friA1 ASN 30 HB2 -0.09 -0.09 0.15 -0.04 2.88 2.81 1friA1 ASN 30 HB3 -0.07 0.08 -0.28 -0.04 2.79 2.48 1friA1 ASN 30 HD21 -0.04 0.49 0.09 -0.04 7.03 7.53 1friA1 ASN 30 HD22 -0.13 -0.00 0.01 -0.04 7.74 7.58 1friA1 PHE 31 H -0.02 0.49 -0.03 -0.55 8.34 8.22 1friA1 PHE 31 HA 0.06 0.07 0.71 -0.75 4.62 4.70 1friA1 PHE 31 HB2 0.14 0.04 -0.56 -0.04 3.15 2.73 1friA1 PHE 31 HB3 0.30 -0.01 -0.18 -0.04 3.06 3.14 1friA1 PHE 31 HD2 0.38 -0.06 -0.16 -0.04 7.28 7.40 1friA1 PHE 31 HE2 0.17 0.04 -0.16 -0.04 7.38 7.38 1friA1 PHE 31 HZ 0.37 0.12 -0.06 -0.04 7.32 7.70 1friA1 LEU 32 H -0.25 0.11 0.14 -0.55 8.37 7.82 1friA1 LEU 32 HA 0.02 0.30 0.96 -0.75 4.35 4.87 1friA1 LEU 32 HB2 -0.02 -0.16 0.05 -0.04 1.64 1.47 1friA1 LEU 32 HB3 0.16 -0.01 -0.06 -0.04 1.64 1.69 1friA1 LEU 32 HG 0.08 0.20 -0.02 -0.04 1.64 1.86 1friA1 LEU 32 HD13 -0.06 0.03 -0.16 -0.04 0.93 0.70 1friA1 LEU 32 HD23 -0.12 -0.04 -0.11 -0.04 0.89 0.58 1friA1 VAL 33 H 0.28 0.62 0.27 -0.55 8.24 8.86 1friA1 VAL 33 HA -0.06 0.13 0.76 -0.75 4.13 4.20 1friA1 VAL 33 HB 0.04 0.07 0.18 -0.04 2.12 2.36 1friA1 VAL 33 HG13 0.06 -0.00 -0.16 -0.04 0.97 0.82 1friA1 VAL 33 HG23 0.26 -0.00 -0.20 -0.04 0.95 0.97 1friA1 ILE 34 H 0.01 0.13 0.20 -0.55 8.25 8.04 1friA1 ILE 34 HA -0.27 0.25 0.88 -0.75 4.18 4.28 1friA1 ILE 34 HB -0.03 0.14 0.14 -0.04 1.89 2.11 1friA1 ILE 34 HG12 -1.13 -0.01 -0.16 -0.04 1.49 0.15 1friA1 ILE 34 HG13 -0.25 -0.09 -0.32 -0.04 1.21 0.50 1friA1 ILE 34 HG23 -0.10 -0.06 -0.15 -0.04 0.93 0.59 1friA1 ILE 34 HD13 0.10 -0.06 -0.40 -0.04 0.88 0.49 1friA1 HIS 35 H 0.20 0.70 0.25 -0.55 8.41 9.02 1friA1 HIS 35 HA -0.06 0.21 0.75 -0.75 4.63 4.79 1friA1 HIS 35 HB2 -0.09 0.12 0.05 -0.04 3.26 3.30 1friA1 HIS 35 HB3 0.10 -0.08 0.18 -0.04 3.20 3.36 1friA1 HIS 35 HD2 -0.59 0.18 -0.09 -0.04 6.97 6.43 1friA1 HIS 35 HE1 -0.05 0.00 -0.01 -0.04 7.75 7.65 1friA1 PRO 36 HA 0.07 0.02 0.03 -0.51 4.44 4.05 1friA1 PRO 36 HB2 0.02 0.05 0.04 -0.04 2.28 2.36 1friA1 PRO 36 HB3 0.01 0.05 0.06 -0.04 2.02 2.09 1friA1 PRO 36 HG2 -0.03 0.01 0.12 -0.04 2.03 2.08 1friA1 PRO 36 HG3 -0.08 0.01 0.10 -0.04 2.03 2.02 1friA1 PRO 36 HD2 -0.45 0.14 0.24 -0.04 3.68 3.56 1friA1 PRO 36 HD3 -0.10 0.31 0.19 -0.04 3.65 4.01 1friA1 ASP 37 H 0.42 0.09 -0.13 -0.55 8.40 8.23 1friA1 ASP 37 HA 0.06 0.12 0.46 -0.75 4.63 4.52 1friA1 ASP 37 HB2 -0.01 0.00 0.01 -0.04 2.71 2.67 1friA1 ASP 37 HB3 0.03 0.02 0.05 -0.04 2.70 2.75 1friA1 GLU 38 H 0.05 0.11 -0.18 -0.55 8.60 8.04 1friA1 GLU 38 HA -0.03 0.19 0.58 -0.75 4.29 4.28 1friA1 GLU 38 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 1friA1 GLU 38 HB3 -0.03 0.01 -0.00 -0.04 1.99 1.93 1friA1 GLU 38 HG2 -0.15 0.03 -0.05 -0.04 2.34 2.14 1friA1 GLU 38 HG3 -0.42 -0.15 -0.05 -0.04 2.34 1.68 1friA1 CYS 39 H 0.05 0.29 -0.18 -0.55 8.50 8.12 1friA1 CYS 39 HA -0.01 -0.10 0.53 -0.75 4.58 4.25 1friA1 CYS 39 HB2 0.01 0.07 0.03 -0.04 2.97 3.03 1friA1 CYS 39 HB3 0.06 0.21 0.07 -0.04 2.97 3.27 1friA1 ILE 40 H -0.00 -0.01 0.20 -0.55 8.25 7.89 1friA1 ILE 40 HA 0.03 0.31 0.71 -0.75 4.18 4.46 1friA1 ILE 40 HB 0.01 0.03 0.13 -0.04 1.89 2.02 1friA1 ILE 40 HG12 -0.01 -0.04 0.10 -0.04 1.49 1.49 1friA1 ILE 40 HG13 -0.01 -0.21 -0.09 -0.04 1.21 0.85 1friA1 ILE 40 HG23 0.00 0.07 -0.04 -0.04 0.93 0.92 1friA1 ILE 40 HD13 -0.01 0.03 0.01 -0.04 0.88 0.88 1friA1 ASP 41 H 0.05 -0.02 -0.11 -0.55 8.40 7.78 1friA1 ASP 41 HA 0.15 -0.13 0.25 -0.75 4.63 4.16 1friA1 ASP 41 HB2 0.10 0.27 -0.16 -0.04 2.71 2.88 1friA1 ASP 41 HB3 0.24 -0.04 0.16 -0.04 2.70 3.02 1friA1 CYS 42 H -0.08 -0.01 -0.19 -0.55 8.50 7.67 1friA1 CYS 42 HA -0.03 0.25 0.47 -0.75 4.58 4.51 1friA1 CYS 42 HB2 -0.05 0.10 0.13 -0.04 2.97 3.11 1friA1 CYS 42 HB3 -0.04 0.06 0.06 -0.04 2.97 3.01 1friA1 ALA 43 H -0.52 -0.05 -0.47 -0.55 8.40 6.81 1friA1 ALA 43 HA -1.23 -0.10 0.19 -0.75 4.34 2.44 1friA1 ALA 43 HB3 -0.00 0.07 -0.02 -0.04 1.41 1.42 1friA1 LEU 44 H -0.18 0.05 -0.43 -0.55 8.37 7.27 1friA1 LEU 44 HA -0.07 0.18 0.45 -0.75 4.35 4.15 1friA1 LEU 44 HB2 -0.07 -0.10 0.02 -0.04 1.64 1.45 1friA1 LEU 44 HB3 -0.05 0.05 -0.07 -0.04 1.64 1.53 1friA1 LEU 44 HG -0.03 0.01 0.03 -0.04 1.64 1.61 1friA1 LEU 44 HD13 -0.04 0.05 -0.01 -0.04 0.93 0.89 1friA1 LEU 44 HD23 -0.03 0.03 0.04 -0.04 0.89 0.88 1friA1 CYS 45 H -0.14 -0.04 -0.31 -0.55 8.50 7.46 1friA1 CYS 45 HA -0.02 0.13 0.24 -0.75 4.58 4.17 1friA1 CYS 45 HB2 0.15 -0.05 -0.07 -0.04 2.97 2.96 1friA1 CYS 45 HB3 0.16 0.09 -0.04 -0.04 2.97 3.13 1friA1 GLU 46 H -0.09 0.21 -0.41 -0.55 8.60 7.77 1friA1 GLU 46 HA 0.01 0.02 0.27 -0.75 4.29 3.84 1friA1 GLU 46 HB2 0.04 0.14 -0.01 -0.04 2.09 2.21 1friA1 GLU 46 HB3 0.17 -0.17 -0.13 -0.04 1.99 1.82 1friA1 GLU 46 HG2 0.30 -0.10 -0.04 -0.04 2.34 2.46 1friA1 GLU 46 HG3 0.04 0.20 0.04 -0.04 2.34 2.58 1friA1 PRO 47 HA -0.03 0.11 0.57 -0.51 4.44 4.58 1friA1 PRO 47 HB2 -0.03 0.06 -0.10 -0.04 2.28 2.17 1friA1 PRO 47 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 1friA1 PRO 47 HG2 -0.02 0.06 0.02 -0.04 2.03 2.05 1friA1 PRO 47 HG3 -0.01 0.00 -0.00 -0.04 2.03 1.98 1friA1 PRO 47 HD2 -0.04 0.39 -0.18 -0.04 3.68 3.82 1friA1 PRO 47 HD3 -0.02 0.09 0.04 -0.04 3.65 3.72 1friA1 GLU 48 H -0.04 0.23 -0.49 -0.55 8.60 7.75 1friA1 GLU 48 HA -0.06 0.18 0.61 -0.75 4.29 4.27 1friA1 GLU 48 HB2 -0.06 -0.01 -0.10 -0.04 2.09 1.88 1friA1 GLU 48 HB3 -0.07 -0.10 -0.13 -0.04 1.99 1.65 1friA1 GLU 48 HG2 -0.04 0.18 -0.04 -0.04 2.34 2.39 1friA1 GLU 48 HG3 -0.05 -0.05 -0.11 -0.04 2.34 2.09 1friA1 CYS 49 H -0.04 0.33 -0.20 -0.55 8.50 8.04 1friA1 CYS 49 HA -0.06 -0.01 0.45 -0.75 4.58 4.21 1friA1 CYS 49 HB2 0.00 0.05 0.06 -0.04 2.97 3.03 1friA1 CYS 49 HB3 -0.03 0.10 0.16 -0.04 2.97 3.16 1friA1 PRO 50 HA -0.17 0.17 0.37 -0.51 4.44 4.29 1friA1 PRO 50 HB2 -1.14 -0.01 0.07 -0.04 2.28 1.15 1friA1 PRO 50 HB3 -0.43 0.08 0.12 -0.04 2.02 1.75 1friA1 PRO 50 HG2 -0.68 0.01 0.12 -0.04 2.03 1.43 1friA1 PRO 50 HG3 -0.28 0.16 0.10 -0.04 2.03 1.97 1friA1 PRO 50 HD2 -0.22 -0.11 0.24 -0.04 3.68 3.56 1friA1 PRO 50 HD3 -0.15 0.34 0.40 -0.04 3.65 4.20 1friA1 ALA 51 H 0.01 -0.05 -0.29 -0.55 8.40 7.52 1friA1 ALA 51 HA 0.09 0.23 0.43 -0.75 4.34 4.34 1friA1 ALA 51 HB3 0.25 -0.03 -0.06 -0.04 1.41 1.53 1friA1 GLN 52 H -0.02 0.47 -0.63 -0.55 8.47 7.75 1friA1 GLN 52 HA -0.06 0.08 0.29 -0.75 4.36 3.91 1friA1 GLN 52 HB2 0.01 0.07 -0.16 -0.04 2.15 2.03 1friA1 GLN 52 HB3 -0.05 -0.03 0.20 -0.04 2.02 2.10 1friA1 GLN 52 HG2 -0.03 0.13 -0.06 -0.04 2.40 2.40 1friA1 GLN 52 HG3 -0.03 -0.03 -0.00 -0.04 2.39 2.28 1friA1 GLN 52 HE21 -0.05 0.05 0.13 -0.04 6.97 7.06 1friA1 GLN 52 HE22 -0.06 0.47 0.03 -0.04 7.69 8.09 1friA1 ALA 53 H 0.02 -0.05 -0.24 -0.55 8.40 7.58 1friA1 ALA 53 HA 0.11 0.20 0.51 -0.75 4.34 4.41 1friA1 ALA 53 HB3 0.11 -0.00 -0.07 -0.04 1.41 1.41 1friA1 ILE 54 H -0.07 0.09 -0.09 -0.55 8.25 7.63 1friA1 ILE 54 HA 0.13 0.36 0.82 -0.75 4.18 4.74 1friA1 ILE 54 HB 0.05 0.03 -0.03 -0.04 1.89 1.90 1friA1 ILE 54 HG12 0.19 0.06 -0.21 -0.04 1.49 1.50 1friA1 ILE 54 HG13 0.09 -0.15 -0.13 -0.04 1.21 0.98 1friA1 ILE 54 HG23 0.31 -0.01 -0.26 -0.04 0.93 0.92 1friA1 ILE 54 HD13 0.21 0.02 -0.19 -0.04 0.88 0.87 1friA1 PHE 55 H 0.21 0.51 0.30 -0.55 8.34 8.80 1friA1 PHE 55 HA 0.02 0.19 0.77 -0.75 4.62 4.84 1friA1 PHE 55 HB2 -0.02 -0.05 -0.10 -0.04 3.15 2.94 1friA1 PHE 55 HB3 -0.07 0.12 -0.22 -0.04 3.06 2.85 1friA1 PHE 55 HD2 -0.00 0.01 -0.17 -0.04 7.28 7.07 1friA1 PHE 55 HE2 0.00 -0.04 -0.05 -0.04 7.38 7.25 1friA1 PHE 55 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 1friA1 SER 56 H -0.22 0.18 0.09 -0.55 8.46 7.95 1friA1 SER 56 HA -1.40 0.11 0.67 -0.75 4.49 3.11 1friA1 SER 56 HB2 -0.63 0.05 0.11 -0.04 3.95 3.45 1friA1 SER 56 HB3 -0.22 -0.03 0.06 -0.04 3.93 3.69 1friA1 GLU 57 H -0.24 0.65 0.31 -0.55 8.60 8.77 1friA1 GLU 57 HA -0.03 -0.00 0.32 -0.75 4.29 3.83 1friA1 GLU 57 HB2 -0.04 0.30 0.19 -0.04 2.09 2.50 1friA1 GLU 57 HB3 -0.06 -0.04 0.22 -0.04 1.99 2.07 1friA1 GLU 57 HG2 -0.02 -0.02 -0.12 -0.04 2.34 2.14 1friA1 GLU 57 HG3 -0.01 -0.07 0.03 -0.04 2.34 2.26 1friA1 ASP 58 H -0.09 0.08 -0.25 -0.55 8.40 7.59 1friA1 ASP 58 HA -0.03 0.11 0.28 -0.75 4.63 4.24 1friA1 ASP 58 HB2 -0.02 0.03 0.10 -0.04 2.71 2.78 1friA1 ASP 58 HB3 -0.03 0.02 0.06 -0.04 2.70 2.71 1friA1 GLU 59 H -0.04 0.58 -0.57 -0.55 8.60 8.02 1friA1 GLU 59 HA -0.01 0.20 0.74 -0.75 4.29 4.47 1friA1 GLU 59 HB2 0.08 -0.06 0.05 -0.04 2.09 2.12 1friA1 GLU 59 HB3 0.14 -0.01 0.10 -0.04 1.99 2.18 1friA1 GLU 59 HG2 0.03 0.07 -0.10 -0.04 2.34 2.29 1friA1 GLU 59 HG3 -0.01 -0.09 -0.26 -0.04 2.34 1.94 1friA1 VAL 60 H -0.06 0.36 -0.15 -0.55 8.24 7.84 1friA1 VAL 60 HA -0.55 -0.01 0.29 -0.75 4.13 3.10 1friA1 VAL 60 HB -0.06 0.08 0.09 -0.04 2.12 2.18 1friA1 VAL 60 HG13 -0.08 -0.01 -0.23 -0.04 0.97 0.61 1friA1 VAL 60 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.84 1friA1 PRO 61 HA -0.13 0.11 0.41 -0.51 4.44 4.31 1friA1 PRO 61 HB2 -0.14 -0.13 -0.03 -0.04 2.28 1.94 1friA1 PRO 61 HB3 -0.10 0.03 0.11 -0.04 2.02 2.01 1friA1 PRO 61 HG2 -0.35 0.02 0.07 -0.04 2.03 1.74 1friA1 PRO 61 HG3 -0.31 0.14 0.11 -0.04 2.03 1.93 1friA1 PRO 61 HD2 -0.70 -0.01 0.15 -0.04 3.68 3.09 1friA1 PRO 61 HD3 -1.55 0.23 0.20 -0.04 3.65 2.49 1friA1 GLU 62 H -0.05 0.17 0.17 -0.55 8.60 8.35 1friA1 GLU 62 HA -0.03 0.13 0.43 -0.75 4.29 4.07 1friA1 GLU 62 HB2 -0.02 0.07 0.19 -0.04 2.09 2.29 1friA1 GLU 62 HB3 -0.02 -0.05 0.18 -0.04 1.99 2.05 1friA1 GLU 62 HG2 -0.02 0.02 0.10 -0.04 2.34 2.40 1friA1 GLU 62 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 1friA1 ASP 63 H -0.02 0.10 -0.17 -0.55 8.40 7.75 1friA1 ASP 63 HA 0.01 0.14 0.48 -0.75 4.63 4.50 1friA1 ASP 63 HB2 0.02 0.02 0.18 -0.04 2.71 2.89 1friA1 ASP 63 HB3 0.00 0.01 0.09 -0.04 2.70 2.76 1friA1 MET 64 H -0.02 0.70 -0.60 -0.55 8.47 8.01 1friA1 MET 64 HA 0.22 0.16 0.86 -0.75 4.52 5.01 1friA1 MET 64 HB2 -0.10 0.12 0.02 -0.04 2.15 2.14 1friA1 MET 64 HB3 0.06 -0.08 0.20 -0.04 2.03 2.16 1friA1 MET 64 HG2 0.21 0.04 0.22 -0.04 2.63 3.06 1friA1 MET 64 HG3 0.02 -0.01 -0.44 -0.04 2.56 2.09 1friA1 MET 64 HE3 -0.09 0.04 0.02 -0.04 2.10 2.04 1friA1 GLN 65 H 0.02 0.44 -0.04 -0.55 8.47 8.35 1friA1 GLN 65 HA 0.03 0.11 0.33 -0.75 4.36 4.07 1friA1 GLN 65 HB2 -0.01 0.02 0.13 -0.04 2.15 2.25 1friA1 GLN 65 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 1friA1 GLN 65 HG2 -0.02 0.11 0.15 -0.04 2.40 2.60 1friA1 GLN 65 HG3 -0.01 -0.02 0.11 -0.04 2.39 2.43 1friA1 GLN 65 HE21 -0.04 0.04 -0.06 -0.04 6.97 6.88 1friA1 GLN 65 HE22 -0.05 0.23 -0.34 -0.04 7.69 7.49 1friA1 GLU 66 H 0.01 0.13 -0.41 -0.55 8.60 7.78 1friA1 GLU 66 HA -0.07 0.08 0.29 -0.75 4.29 3.84 1friA1 GLU 66 HB2 -0.43 0.03 -0.25 -0.04 2.09 1.39 1friA1 GLU 66 HB3 -0.19 0.03 0.03 -0.04 1.99 1.82 1friA1 GLU 66 HG2 -0.18 0.03 -0.03 -0.04 2.34 2.12 1friA1 GLU 66 HG3 -0.08 0.02 -0.01 -0.04 2.34 2.23 1friA1 PHE 67 H 0.26 0.54 -0.27 -0.55 8.34 8.31 1friA1 PHE 67 HA 0.05 0.01 0.51 -0.75 4.62 4.44 1friA1 PHE 67 HB2 0.05 0.26 0.17 -0.04 3.15 3.59 1friA1 PHE 67 HB3 0.13 0.13 0.08 -0.04 3.06 3.36 1friA1 PHE 67 HD2 0.15 0.11 0.11 -0.04 7.28 7.61 1friA1 PHE 67 HE2 -0.15 0.03 -0.01 -0.04 7.38 7.22 1friA1 PHE 67 HZ -0.07 -0.06 0.00 -0.04 7.32 7.16 1friA1 ILE 68 H 0.10 0.38 -0.39 -0.55 8.25 7.79 1friA1 ILE 68 HA 0.08 0.04 0.28 -0.75 4.18 3.83 1friA1 ILE 68 HB 0.02 0.08 0.20 -0.04 1.89 2.15 1friA1 ILE 68 HG12 0.04 -0.03 0.02 -0.04 1.49 1.48 1friA1 ILE 68 HG13 0.06 -0.05 0.05 -0.04 1.21 1.24 1friA1 ILE 68 HG23 0.01 0.00 -0.05 -0.04 0.93 0.85 1friA1 ILE 68 HD13 -0.00 0.03 0.06 -0.04 0.88 0.93 1friA1 GLN 69 H -0.01 0.23 -0.05 -0.55 8.47 8.09 1friA1 GLN 69 HA -0.04 0.04 0.32 -0.75 4.36 3.93 1friA1 GLN 69 HB2 -0.03 0.01 0.11 -0.04 2.15 2.20 1friA1 GLN 69 HB3 -0.06 0.07 0.10 -0.04 2.02 2.09 1friA1 GLN 69 HG2 -0.06 -0.04 0.03 -0.04 2.40 2.28 1friA1 GLN 69 HG3 -0.05 0.00 0.06 -0.04 2.39 2.37 1friA1 GLN 69 HE21 -0.05 0.01 -0.02 -0.04 6.97 6.87 1friA1 GLN 69 HE22 -0.07 -0.02 -0.04 -0.04 7.69 7.53 1friA1 LEU 70 H -0.04 0.41 -0.25 -0.55 8.37 7.95 1friA1 LEU 70 HA -0.09 -0.01 0.37 -0.75 4.35 3.87 1friA1 LEU 70 HB2 -0.09 0.10 0.15 -0.04 1.64 1.76 1friA1 LEU 70 HB3 0.12 0.04 -0.06 -0.04 1.64 1.70 1friA1 LEU 70 HG -0.22 -0.01 -0.03 -0.04 1.64 1.34 1friA1 LEU 70 HD13 -0.15 -0.01 -0.08 -0.04 0.93 0.65 1friA1 LEU 70 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 1friA1 ASN 71 H 0.09 0.72 -0.04 -0.55 8.53 8.75 1friA1 ASN 71 HA 0.02 -0.06 0.52 -0.75 4.76 4.49 1friA1 ASN 71 HB2 0.06 0.23 0.30 -0.04 2.88 3.42 1friA1 ASN 71 HB3 0.02 0.16 0.20 -0.04 2.79 3.13 1friA1 ASN 71 HD21 0.34 0.35 0.27 -0.04 7.03 7.95 1friA1 ASN 71 HD22 0.33 0.23 0.23 -0.04 7.74 8.48 1friA1 ALA 72 H -0.05 0.34 -0.16 -0.55 8.40 7.98 1friA1 ALA 72 HA -0.21 0.02 0.41 -0.75 4.34 3.81 1friA1 ALA 72 HB3 -0.09 0.02 0.15 -0.04 1.41 1.44 1friA1 GLU 73 H -0.13 0.54 0.02 -0.55 8.60 8.49 1friA1 GLU 73 HA -0.15 0.05 0.47 -0.75 4.29 3.89 1friA1 GLU 73 HB2 -0.16 0.06 0.12 -0.04 2.09 2.06 1friA1 GLU 73 HB3 -0.14 -0.04 -0.00 -0.04 1.99 1.76 1friA1 GLU 73 HG2 -0.10 0.04 0.12 -0.04 2.34 2.36 1friA1 GLU 73 HG3 -0.10 -0.04 -0.01 -0.04 2.34 2.15 1friA1 LEU 74 H -0.25 0.69 -0.01 -0.55 8.37 8.26 1friA1 LEU 74 HA -0.53 0.05 0.48 -0.75 4.35 3.59 1friA1 LEU 74 HB2 -0.50 0.07 0.03 -0.04 1.64 1.20 1friA1 LEU 74 HB3 -1.77 -0.06 -0.00 -0.04 1.64 -0.24 1friA1 LEU 74 HG -0.35 0.07 0.03 -0.04 1.64 1.35 1friA1 LEU 74 HD13 -0.35 -0.02 -0.12 -0.04 0.93 0.41 1friA1 LEU 74 HD23 -0.79 -0.01 -0.06 -0.04 0.89 -0.00 1friA1 ALA 75 H -0.25 0.47 -0.36 -0.55 8.40 7.72 1friA1 ALA 75 HA -0.09 -0.02 0.23 -0.75 4.34 3.70 1friA1 ALA 75 HB3 -0.43 0.02 -0.04 -0.04 1.41 0.92 1friA1 GLU 76 H -0.25 0.29 -0.43 -0.55 8.60 7.67 1friA1 GLU 76 HA -0.12 0.04 0.53 -0.75 4.29 3.99 1friA1 GLU 76 HB2 -0.13 0.14 0.09 -0.04 2.09 2.15 1friA1 GLU 76 HB3 -0.07 -0.07 0.09 -0.04 1.99 1.90 1friA1 GLU 76 HG2 -0.24 0.23 0.14 -0.04 2.34 2.43 1friA1 GLU 76 HG3 -0.12 -0.08 0.06 -0.04 2.34 2.16 1friA1 VAL 77 H -0.15 0.32 -0.33 -0.55 8.24 7.53 1friA1 VAL 77 HA 0.03 0.24 1.16 -0.75 4.13 4.81 1friA1 VAL 77 HB 0.03 -0.06 0.00 -0.04 2.12 2.05 1friA1 VAL 77 HG13 -0.06 -0.02 -0.16 -0.04 0.97 0.70 1friA1 VAL 77 HG23 -0.33 0.01 0.02 -0.04 0.95 0.62 1friA1 TRP 78 H 0.17 0.40 0.08 -0.55 7.97 8.07 1friA1 TRP 78 HA 0.07 0.13 0.77 -0.75 4.62 4.84 1friA1 TRP 78 HB2 0.12 0.03 -0.05 -0.04 3.23 3.28 1friA1 TRP 78 HB3 0.14 0.08 -0.15 -0.04 3.23 3.26 1friA1 TRP 78 HD1 0.05 0.10 -0.12 -0.04 7.22 7.20 1friA1 TRP 78 HE1 0.05 -0.21 0.04 -0.04 10.20 10.04 1friA1 TRP 78 HE3 0.09 -0.00 -0.45 -0.04 7.59 7.19 1friA1 TRP 78 HZ2 0.11 0.14 0.10 -0.04 7.44 7.75 1friA1 TRP 78 HZ3 0.10 -0.07 -0.41 -0.04 7.13 6.70 1friA1 TRP 78 HH2 0.42 -0.06 -0.13 -0.04 7.19 7.38 1friA1 PRO 79 HA 0.22 0.09 0.60 -0.51 4.44 4.85 1friA1 PRO 79 HB2 0.05 0.08 0.05 -0.04 2.28 2.41 1friA1 PRO 79 HB3 0.08 0.00 0.11 -0.04 2.02 2.17 1friA1 PRO 79 HG2 -0.00 -0.01 0.17 -0.04 2.03 2.14 1friA1 PRO 79 HG3 -0.00 -0.00 0.10 -0.04 2.03 2.08 1friA1 PRO 79 HD2 0.06 0.18 0.34 -0.04 3.68 4.22 1friA1 PRO 79 HD3 0.14 0.15 0.15 -0.04 3.65 4.04 1friA1 ASN 80 H 0.11 0.08 0.18 -0.55 8.53 8.35 1friA1 ASN 80 HA -0.59 0.19 0.68 -0.75 4.76 4.29 1friA1 ASN 80 HB2 -0.07 -0.01 0.17 -0.04 2.88 2.93 1friA1 ASN 80 HB3 -0.08 -0.09 0.08 -0.04 2.79 2.66 1friA1 ASN 80 HD21 -0.25 0.57 0.14 -0.04 7.03 7.45 1friA1 ASN 80 HD22 -0.74 0.36 0.18 -0.04 7.74 7.50 1friA1 ILE 81 H -0.17 0.49 0.11 -0.55 8.25 8.14 1friA1 ILE 81 HA -0.05 0.13 0.86 -0.75 4.18 4.36 1friA1 ILE 81 HB -0.05 0.07 -0.12 -0.04 1.89 1.75 1friA1 ILE 81 HG12 -0.05 -0.06 -0.25 -0.04 1.49 1.09 1friA1 ILE 81 HG13 -0.05 0.02 0.05 -0.04 1.21 1.19 1friA1 ILE 81 HG23 0.00 -0.03 -0.26 -0.04 0.93 0.60 1friA1 ILE 81 HD13 -0.07 0.02 -0.11 -0.04 0.88 0.68 1friA1 THR 82 H -0.04 0.13 0.07 -0.55 8.28 7.88 1friA1 THR 82 HA -0.02 0.22 0.90 -0.75 4.39 4.73 1friA1 THR 82 HB -0.02 0.02 0.12 -0.04 4.32 4.39 1friA1 THR 82 HG23 -0.04 -0.00 -0.13 -0.04 1.22 1.01 1friA1 GLU 83 H -0.04 0.10 0.07 -0.55 8.60 8.17 1friA1 GLU 83 HA -0.04 0.26 1.11 -0.75 4.29 4.87 1friA1 GLU 83 HB2 -0.03 -0.02 0.07 -0.04 2.09 2.07 1friA1 GLU 83 HB3 -0.03 0.11 0.02 -0.04 1.99 2.05 1friA1 GLU 83 HG2 -0.02 0.07 -0.11 -0.04 2.34 2.24 1friA1 GLU 83 HG3 -0.02 -0.08 -0.08 -0.04 2.34 2.11 1friA1 LYS 84 H -0.05 0.12 0.01 -0.55 8.42 7.94 1friA1 LYS 84 HA -0.06 0.01 0.40 -0.75 4.32 3.91 1friA1 LYS 84 HB2 -0.05 -0.04 0.06 -0.04 1.87 1.80 1friA1 LYS 84 HB3 -0.03 -0.01 -0.09 -0.04 1.79 1.61 1friA1 LYS 84 HG2 -0.03 0.19 0.08 -0.04 1.46 1.66 1friA1 LYS 84 HG3 -0.05 -0.06 -0.28 -0.04 1.46 1.03 1friA1 LYS 84 HD2 -0.03 -0.08 -0.06 -0.04 1.69 1.49 1friA1 LYS 84 HD3 -0.02 -0.05 -0.10 -0.04 1.68 1.47 1friA1 LYS 84 HE2 -0.00 -0.10 -0.05 -0.04 2.99 2.80 1friA1 LYS 84 HE3 -0.00 0.25 -0.09 -0.04 2.99 3.11 1friA1 LYS 85 H -0.03 0.22 0.16 -0.55 8.42 8.21 1friA1 LYS 85 HA -0.02 0.09 0.52 -0.75 4.32 4.16 1friA1 LYS 85 HB2 -0.03 -0.08 0.16 -0.04 1.87 1.88 1friA1 LYS 85 HB3 -0.04 0.09 -0.23 -0.04 1.79 1.57 1friA1 LYS 85 HG2 -0.04 0.08 -0.13 -0.04 1.46 1.32 1friA1 LYS 85 HG3 -0.04 0.01 -0.01 -0.04 1.46 1.38 1friA1 LYS 85 HD2 -0.05 0.02 -0.09 -0.04 1.69 1.53 1friA1 LYS 85 HD3 -0.06 -0.01 -0.08 -0.04 1.68 1.49 1friA1 LYS 85 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.88 1friA1 LYS 85 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 1friA1 ASP 86 H -0.02 0.06 0.12 -0.55 8.40 8.02 1friA1 ASP 86 HA 0.00 0.07 0.51 -0.75 4.63 4.46 1friA1 ASP 86 HB2 -0.01 -0.07 0.06 -0.04 2.71 2.65 1friA1 ASP 86 HB3 -0.01 0.19 -0.02 -0.04 2.70 2.83 1friA1 PRO 87 HA -0.07 0.28 0.52 -0.51 4.44 4.66 1friA1 PRO 87 HB2 -0.02 0.02 0.04 -0.04 2.28 2.28 1friA1 PRO 87 HB3 -0.21 -0.05 0.06 -0.04 2.02 1.79 1friA1 PRO 87 HG2 0.19 -0.03 0.11 -0.04 2.03 2.26 1friA1 PRO 87 HG3 0.20 0.08 0.18 -0.04 2.03 2.45 1friA1 PRO 87 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 1friA1 PRO 87 HD3 0.04 0.14 0.30 -0.04 3.65 4.09 1friA1 LEU 88 H -0.14 0.36 0.13 -0.55 8.37 8.18 1friA1 LEU 88 HA -0.06 0.08 0.44 -0.75 4.35 4.07 1friA1 LEU 88 HB2 -0.11 0.09 -0.13 -0.04 1.64 1.45 1friA1 LEU 88 HB3 -0.07 -0.07 -0.03 -0.04 1.64 1.43 1friA1 LEU 88 HG -0.10 0.07 -0.07 -0.04 1.64 1.50 1friA1 LEU 88 HD13 -0.10 -0.05 -0.17 -0.04 0.93 0.56 1friA1 LEU 88 HD23 -0.07 0.03 0.04 -0.04 0.89 0.85 1friA1 PRO 89 HA -0.00 0.12 0.13 -0.51 4.44 4.18 1friA1 PRO 89 HB2 0.02 -0.02 0.13 -0.04 2.28 2.37 1friA1 PRO 89 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1friA1 PRO 89 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1friA1 PRO 89 HG3 -0.01 0.09 0.12 -0.04 2.03 2.19 1friA1 PRO 89 HD2 -0.01 0.05 0.16 -0.04 3.68 3.84 1friA1 PRO 89 HD3 -0.03 0.14 0.24 -0.04 3.65 3.96 1friA1 ASP 90 H 0.04 0.15 -0.15 -0.55 8.40 7.90 1friA1 ASP 90 HA 0.06 0.09 0.58 -0.75 4.63 4.61 1friA1 ASP 90 HB2 0.16 0.04 0.09 -0.04 2.71 2.96 1friA1 ASP 90 HB3 0.24 -0.03 0.17 -0.04 2.70 3.04 1friA1 ALA 91 H -0.01 0.65 -0.30 -0.55 8.40 8.19 1friA1 ALA 91 HA 0.02 0.23 0.31 -0.75 4.34 4.15 1friA1 ALA 91 HB3 -0.31 -0.01 0.13 -0.04 1.41 1.18 1friA1 GLU 92 H 0.06 0.11 -0.18 -0.55 8.60 8.04 1friA1 GLU 92 HA 0.13 0.19 0.82 -0.75 4.29 4.67 1friA1 GLU 92 HB2 0.07 0.04 0.12 -0.04 2.09 2.28 1friA1 GLU 92 HB3 0.15 -0.01 0.04 -0.04 1.99 2.13 1friA1 GLU 92 HG2 0.06 0.01 0.02 -0.04 2.34 2.38 1friA1 GLU 92 HG3 0.08 -0.00 0.04 -0.04 2.34 2.42 1friA1 ASP 93 H 0.03 0.17 -0.11 -0.55 8.40 7.95 1friA1 ASP 93 HA -0.09 0.06 0.52 -0.75 4.63 4.37 1friA1 ASP 93 HB2 -0.15 0.10 0.14 -0.04 2.71 2.76 1friA1 ASP 93 HB3 -0.33 -0.01 0.05 -0.04 2.70 2.36 1friA1 TRP 94 H 0.21 0.33 -0.23 -0.55 7.97 7.73 1friA1 TRP 94 HA -0.01 0.04 0.50 -0.75 4.62 4.39 1friA1 TRP 94 HB2 -0.05 0.18 -0.03 -0.04 3.23 3.29 1friA1 TRP 94 HB3 -0.03 -0.00 0.00 -0.04 3.23 3.16 1friA1 TRP 94 HD1 -0.06 0.16 -0.02 -0.04 7.22 7.26 1friA1 TRP 94 HE1 -0.07 -0.06 -0.02 -0.04 10.20 10.01 1friA1 TRP 94 HE3 -0.06 -0.01 -0.02 -0.04 7.59 7.46 1friA1 TRP 94 HZ2 -0.13 -0.03 -0.04 -0.04 7.44 7.21 1friA1 TRP 94 HZ3 -0.10 -0.02 -0.08 -0.04 7.13 6.90 1friA1 TRP 94 HH2 -0.22 -0.02 -0.05 -0.04 7.19 6.86 1friA1 ASP 95 H 0.14 0.20 -0.32 -0.55 8.40 7.87 1friA1 ASP 95 HA 0.17 0.03 0.57 -0.75 4.63 4.64 1friA1 ASP 95 HB2 0.21 0.08 0.13 -0.04 2.71 3.08 1friA1 ASP 95 HB3 0.12 0.06 0.19 -0.04 2.70 3.03 1friA1 GLY 96 H 0.13 0.21 0.29 -0.55 8.43 8.52 1friA1 GLY 96 HA2 0.08 -0.06 0.29 -0.51 4.01 3.80 1friA1 GLY 96 HA3 0.06 0.23 0.81 -0.51 4.01 4.61 1friA1 VAL 97 H 0.14 0.49 -0.20 -0.55 8.24 8.12 1friA1 VAL 97 HA 0.06 -0.00 0.54 -0.75 4.13 3.98 1friA1 VAL 97 HB 0.33 0.09 0.13 -0.04 2.12 2.62 1friA1 VAL 97 HG13 0.23 -0.01 -0.12 -0.04 0.97 1.02 1friA1 VAL 97 HG23 -0.10 0.00 -0.02 -0.04 0.95 0.79 1friA1 LYS 98 H 0.08 0.12 0.18 -0.55 8.42 8.24 1friA1 LYS 98 HA 0.10 0.11 0.84 -0.75 4.32 4.61 1friA1 LYS 98 HB2 0.06 -0.07 0.13 -0.04 1.87 1.96 1friA1 LYS 98 HB3 0.06 0.09 0.11 -0.04 1.79 2.01 1friA1 LYS 98 HG2 0.06 0.03 0.05 -0.04 1.46 1.55 1friA1 LYS 98 HG3 0.07 0.02 -0.40 -0.04 1.46 1.11 1friA1 LYS 98 HD2 0.05 -0.05 -0.01 -0.04 1.69 1.64 1friA1 LYS 98 HD3 0.04 0.02 0.01 -0.04 1.68 1.70 1friA1 LYS 98 HE2 0.05 0.01 -0.08 -0.04 2.99 2.93 1friA1 LYS 98 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1friA1 GLY 99 H 0.10 0.07 0.16 -0.55 8.43 8.22 1friA1 GLY 99 HA2 0.09 -0.03 0.33 -0.51 4.01 3.88 1friA1 GLY 99 HA3 0.09 0.17 0.36 -0.51 4.01 4.12 1friA1 LYS 100 H 0.14 0.11 -0.09 -0.55 8.42 8.02 1friA1 LYS 100 HA 0.30 0.16 0.30 -0.75 4.32 4.33 1friA1 LYS 100 HB2 0.10 0.04 0.03 -0.04 1.87 2.00 1friA1 LYS 100 HB3 0.05 -0.00 0.00 -0.04 1.79 1.80 1friA1 LYS 100 HG2 0.31 -0.02 -0.17 -0.04 1.46 1.55 1friA1 LYS 100 HG3 0.22 0.01 -0.32 -0.04 1.46 1.33 1friA1 LYS 100 HD2 0.06 0.09 -0.07 -0.04 1.69 1.73 1friA1 LYS 100 HD3 0.44 0.01 0.02 -0.04 1.68 2.11 1friA1 LYS 100 HE2 0.17 0.10 0.06 -0.04 2.99 3.27 1friA1 LYS 100 HE3 0.11 -0.05 -0.07 -0.04 2.99 2.94 1friA1 LEU 101 H 0.11 0.04 -0.22 -0.55 8.37 7.74 1friA1 LEU 101 HA -0.01 0.06 0.27 -0.75 4.35 3.93 1friA1 LEU 101 HB2 0.14 -0.06 0.09 -0.04 1.64 1.77 1friA1 LEU 101 HB3 -0.01 0.04 0.02 -0.04 1.64 1.65 1friA1 LEU 101 HG -0.13 0.07 -0.09 -0.04 1.64 1.44 1friA1 LEU 101 HD13 -0.33 -0.00 0.00 -0.04 0.93 0.56 1friA1 LEU 101 HD23 -0.27 -0.00 -0.03 -0.04 0.89 0.54 1friA1 GLN 102 H -0.06 0.22 -0.32 -0.55 8.47 7.76 1friA1 GLN 102 HA -0.11 0.07 0.40 -0.75 4.36 3.96 1friA1 GLN 102 HB2 -0.17 0.01 0.09 -0.04 2.15 2.04 1friA1 GLN 102 HB3 -0.10 -0.05 0.07 -0.04 2.02 1.90 1friA1 GLN 102 HG2 -0.13 0.17 0.07 -0.04 2.40 2.47 1friA1 GLN 102 HG3 -0.71 0.05 -0.28 -0.04 2.39 1.41 1friA1 GLN 102 HE21 0.04 -0.06 0.01 -0.04 6.97 6.92 1friA1 GLN 102 HE22 0.04 0.34 0.10 -0.04 7.69 8.13 1friA1 HIS 103 H -0.11 0.53 -0.31 -0.55 8.41 7.98 1friA1 HIS 103 HA -0.07 0.17 0.89 -0.75 4.63 4.86 1friA1 HIS 103 HB2 -0.22 0.07 -0.07 -0.04 3.26 3.00 1friA1 HIS 103 HB3 -0.24 -0.06 0.09 -0.04 3.20 2.94 1friA1 HIS 103 HD2 -0.10 -0.00 -0.01 -0.04 6.97 6.81 1friA1 HIS 103 HE1 0.25 0.01 -0.09 -0.04 7.75 7.88 1friA1 LEU 104 H -0.05 0.34 -0.18 -0.55 8.37 7.94 1friA1 LEU 104 HA -0.01 -0.05 0.41 -0.75 4.35 3.96 1friA1 LEU 104 HB2 -0.12 -0.06 0.07 -0.04 1.64 1.49 1friA1 LEU 104 HB3 -0.04 0.07 0.04 -0.04 1.64 1.66 1friA1 LEU 104 HG 0.18 0.06 -0.26 -0.04 1.64 1.58 1friA1 LEU 104 HD13 -0.20 -0.02 -0.10 -0.04 0.93 0.56 1friA1 LEU 104 HD23 0.02 -0.02 -0.19 -0.04 0.89 0.67 1friA1 GLU 105 H 0.11 0.06 0.15 -0.55 8.60 8.38 1friA1 GLU 105 HA 0.07 0.20 0.88 -0.75 4.29 4.68 1friA1 GLU 105 HB2 0.04 -0.14 0.15 -0.04 2.09 2.09 1friA1 GLU 105 HB3 0.06 0.11 -0.01 -0.04 1.99 2.10 1friA1 GLU 105 HG2 0.02 0.01 -0.04 -0.04 2.34 2.30 1friA1 GLU 105 HG3 0.00 0.13 -0.11 -0.04 2.34 2.33 1friA1 ARG 106 H 0.13 0.15 0.04 -0.55 8.46 8.23 1friA1 ARG 106 HA 0.54 0.18 0.51 -0.75 4.34 4.81 1friA1 ARG 106 HB2 0.11 0.02 0.03 -0.04 1.90 2.02 1friA1 ARG 106 HB3 0.13 0.02 0.07 -0.04 1.80 1.98 1friA1 ARG 106 HG2 0.37 0.04 0.04 -0.04 1.67 2.09 1friA1 ARG 106 HG3 0.12 -0.00 -0.02 -0.04 1.67 1.73 1friA1 ARG 106 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1friA1 ARG 106 HD3 0.07 -0.01 0.00 -0.04 3.22 3.24