============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 6 0.840 59.576 94.822 109.491 -99.200 -91.000 HIS 7 0.900 55.290 103.813 112.826 -99.200 -91.000 HIS 29 0.900 56.667 59.151 133.691 -99.200 -91.000 HIS 39 0.900 50.276 74.242 112.837 -99.200 -91.000 TYR 40 0.840 54.147 64.694 116.088 -99.200 -91.000 HIS 41 0.900 46.895 63.138 116.230 -99.200 -91.000 PHE 42 1.000 50.935 67.202 123.269 -99.200 -91.000 PHE 51 1.000 49.922 63.240 125.828 -99.200 -91.000 TYR 59 0.840 41.624 69.034 121.109 -99.200 -91.000 PHE 71 1.000 56.568 68.706 126.985 -99.200 -91.000 PHE 84 1.000 45.926 68.342 113.896 -99.200 -91.000 HIS 87 0.900 39.503 68.116 103.508 -99.200 -91.000 PHE 91 1.000 45.139 60.394 105.593 -99.200 -91.000 PHE 93 1.000 50.962 63.935 112.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fwfB1 MET 1 HA -0.01 -0.09 0.18 -0.75 4.52 3.84 1fwfB1 MET 1 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.12 1fwfB1 MET 1 HB3 -0.01 -0.01 0.05 -0.04 2.03 2.02 1fwfB1 MET 1 HG2 -0.00 -0.01 -0.05 -0.04 2.63 2.52 1fwfB1 MET 1 HG3 -0.00 -0.01 -0.05 -0.04 2.56 2.45 1fwfB1 MET 1 HE3 -0.00 -0.00 -0.09 -0.04 2.10 1.97 1fwfB1 ILE 2 H -0.01 0.17 0.04 -0.55 8.25 7.90 1fwfB1 ILE 2 HA -0.01 0.22 0.79 -0.75 4.18 4.42 1fwfB1 ILE 2 HB -0.02 -0.07 0.11 -0.04 1.89 1.87 1fwfB1 ILE 2 HG12 -0.02 0.06 0.05 -0.04 1.49 1.54 1fwfB1 ILE 2 HG13 -0.02 0.03 -0.33 -0.04 1.21 0.85 1fwfB1 ILE 2 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.77 1fwfB1 ILE 2 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.79 1fwfB1 PRO 3 HA -0.00 -0.02 0.49 -0.51 4.44 4.40 1fwfB1 PRO 3 HB2 -0.01 0.03 0.06 -0.04 2.28 2.32 1fwfB1 PRO 3 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 1fwfB1 PRO 3 HG2 -0.01 0.04 0.05 -0.04 2.03 2.08 1fwfB1 PRO 3 HG3 -0.00 0.04 0.02 -0.04 2.03 2.04 1fwfB1 PRO 3 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 1fwfB1 PRO 3 HD3 -0.01 0.26 0.02 -0.04 3.65 3.88 1fwfB1 GLY 4 H 0.01 0.10 0.19 -0.55 8.43 8.19 1fwfB1 GLY 4 HA2 0.04 0.00 0.33 -0.51 4.01 3.87 1fwfB1 GLY 4 HA3 0.01 0.02 0.34 -0.51 4.01 3.86 1fwfB1 GLU 5 H 0.01 0.27 -0.27 -0.55 8.60 8.07 1fwfB1 GLU 5 HA -0.09 0.03 0.37 -0.75 4.29 3.85 1fwfB1 GLU 5 HB2 -0.00 0.00 0.09 -0.04 2.09 2.14 1fwfB1 GLU 5 HB3 -0.02 0.04 0.05 -0.04 1.99 2.02 1fwfB1 GLU 5 HG2 0.02 -0.03 0.08 -0.04 2.34 2.37 1fwfB1 GLU 5 HG3 0.04 0.00 -0.26 -0.04 2.34 2.08 1fwfB1 TYR 6 H 0.02 0.09 0.19 -0.55 8.29 8.04 1fwfB1 TYR 6 HA 0.04 0.16 0.68 -0.75 4.56 4.69 1fwfB1 TYR 6 HB2 0.03 -0.02 0.06 -0.04 3.06 3.09 1fwfB1 TYR 6 HB3 0.04 -0.05 -0.06 -0.04 2.98 2.87 1fwfB1 TYR 6 HD2 0.02 0.04 -0.12 -0.04 7.15 7.04 1fwfB1 TYR 6 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 1fwfB1 HIS 7 H 0.18 0.23 -0.11 -0.55 8.41 8.17 1fwfB1 HIS 7 HA 0.06 0.17 0.71 -0.75 4.63 4.81 1fwfB1 HIS 7 HB2 0.04 0.04 -0.10 -0.04 3.26 3.21 1fwfB1 HIS 7 HB3 0.03 -0.03 0.15 -0.04 3.20 3.31 1fwfB1 HIS 7 HD2 0.02 0.06 -0.04 -0.04 6.97 6.97 1fwfB1 HIS 7 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 1fwfB1 VAL 8 H 0.15 0.16 -0.11 -0.55 8.24 7.89 1fwfB1 VAL 8 HA -0.04 0.05 0.63 -0.75 4.13 4.02 1fwfB1 VAL 8 HB 0.07 -0.00 0.04 -0.04 2.12 2.18 1fwfB1 VAL 8 HG13 0.00 0.05 -0.12 -0.04 0.97 0.86 1fwfB1 VAL 8 HG23 0.10 -0.01 -0.04 -0.04 0.95 0.95 1fwfB1 LYS 9 H -0.08 0.09 0.14 -0.55 8.42 8.01 1fwfB1 LYS 9 HA -0.09 0.13 0.62 -0.75 4.32 4.22 1fwfB1 LYS 9 HB2 -0.07 0.04 0.10 -0.04 1.87 1.90 1fwfB1 LYS 9 HB3 -0.12 -0.01 0.10 -0.04 1.79 1.71 1fwfB1 LYS 9 HG2 -0.06 -0.06 0.08 -0.04 1.46 1.38 1fwfB1 LYS 9 HG3 -0.04 0.06 -0.11 -0.04 1.46 1.33 1fwfB1 LYS 9 HD2 -0.04 0.05 -0.01 -0.04 1.69 1.65 1fwfB1 LYS 9 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.58 1fwfB1 LYS 9 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1fwfB1 LYS 9 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1fwfB1 PRO 10 HA 0.00 0.06 0.49 -0.51 4.44 4.48 1fwfB1 PRO 10 HB2 0.00 0.00 -0.01 -0.04 2.28 2.24 1fwfB1 PRO 10 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1fwfB1 PRO 10 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 1fwfB1 PRO 10 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1fwfB1 PRO 10 HD2 -0.03 0.04 0.24 -0.04 3.68 3.89 1fwfB1 PRO 10 HD3 0.00 0.19 0.21 -0.04 3.65 4.01 1fwfB1 GLY 11 H 0.00 0.19 0.21 -0.55 8.43 8.29 1fwfB1 GLY 11 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.78 1fwfB1 GLY 11 HA3 -0.01 0.21 0.84 -0.51 4.01 4.54 1fwfB1 GLN 12 H -0.00 0.26 0.19 -0.55 8.47 8.37 1fwfB1 GLN 12 HA -0.00 0.18 0.85 -0.75 4.36 4.64 1fwfB1 GLN 12 HB2 -0.00 -0.02 -0.07 -0.04 2.15 2.01 1fwfB1 GLN 12 HB3 -0.00 0.04 0.04 -0.04 2.02 2.06 1fwfB1 GLN 12 HG2 0.00 0.10 -0.10 -0.04 2.40 2.36 1fwfB1 GLN 12 HG3 -0.00 -0.13 -0.45 -0.04 2.39 1.77 1fwfB1 GLN 12 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.90 1fwfB1 GLN 12 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.63 1fwfB1 ILE 13 H 0.00 0.22 0.16 -0.55 8.25 8.08 1fwfB1 ILE 13 HA -0.00 0.17 0.87 -0.75 4.18 4.46 1fwfB1 ILE 13 HB 0.00 -0.02 0.06 -0.04 1.89 1.89 1fwfB1 ILE 13 HG12 -0.00 -0.06 -0.21 -0.04 1.49 1.18 1fwfB1 ILE 13 HG13 -0.00 0.01 -0.05 -0.04 1.21 1.13 1fwfB1 ILE 13 HG23 0.00 0.02 -0.15 -0.04 0.93 0.76 1fwfB1 ILE 13 HD13 -0.01 0.04 -0.08 -0.04 0.88 0.79 1fwfB1 ALA 14 H -0.00 0.18 0.12 -0.55 8.40 8.16 1fwfB1 ALA 14 HA -0.00 0.12 0.72 -0.75 4.34 4.43 1fwfB1 ALA 14 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1fwfB1 LEU 15 H 0.00 0.19 0.11 -0.55 8.37 8.12 1fwfB1 LEU 15 HA 0.01 0.12 0.77 -0.75 4.35 4.50 1fwfB1 LEU 15 HB2 0.01 0.06 -0.05 -0.04 1.64 1.61 1fwfB1 LEU 15 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 1fwfB1 LEU 15 HG 0.01 0.07 -0.08 -0.04 1.64 1.60 1fwfB1 LEU 15 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.83 1fwfB1 LEU 15 HD23 0.02 0.00 -0.16 -0.04 0.89 0.71 1fwfB1 ASN 16 H 0.02 0.12 0.11 -0.55 8.53 8.23 1fwfB1 ASN 16 HA 0.01 0.04 0.28 -0.75 4.76 4.34 1fwfB1 ASN 16 HB2 -0.00 0.10 -0.11 -0.04 2.88 2.83 1fwfB1 ASN 16 HB3 -0.00 0.05 0.07 -0.04 2.79 2.87 1fwfB1 ASN 16 HD21 0.01 0.05 -0.12 -0.04 7.03 6.93 1fwfB1 ASN 16 HD22 -0.01 0.03 -0.26 -0.04 7.74 7.46 1fwfB1 THR 17 H 0.01 0.03 -0.25 -0.55 8.28 7.52 1fwfB1 THR 17 HA 0.00 0.10 0.37 -0.75 4.39 4.10 1fwfB1 THR 17 HB 0.00 -0.01 -0.01 -0.04 4.32 4.26 1fwfB1 THR 17 HG23 0.00 0.01 -0.20 -0.04 1.22 0.99 1fwfB1 GLY 18 H 0.00 0.12 0.16 -0.55 8.43 8.17 1fwfB1 GLY 18 HA2 0.00 -0.01 0.31 -0.51 4.01 3.80 1fwfB1 GLY 18 HA3 0.00 0.08 0.50 -0.51 4.01 4.09 1fwfB1 ARG 19 H 0.00 0.20 -0.06 -0.55 8.46 8.05 1fwfB1 ARG 19 HA -0.00 0.15 1.01 -0.75 4.34 4.74 1fwfB1 ARG 19 HB2 -0.00 0.15 -0.06 -0.04 1.90 1.95 1fwfB1 ARG 19 HB3 -0.02 0.06 -0.00 -0.04 1.80 1.80 1fwfB1 ARG 19 HG2 -0.01 -0.01 -0.04 -0.04 1.67 1.57 1fwfB1 ARG 19 HG3 -0.00 0.04 -0.57 -0.04 1.67 1.10 1fwfB1 ARG 19 HD2 0.01 -0.07 -0.11 -0.04 3.22 3.00 1fwfB1 ARG 19 HD3 0.00 -0.04 -0.18 -0.04 3.22 2.96 1fwfB1 ALA 20 H -0.00 0.14 0.16 -0.55 8.40 8.15 1fwfB1 ALA 20 HA 0.04 0.01 0.52 -0.75 4.34 4.16 1fwfB1 ALA 20 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 1fwfB1 THR 21 H 0.06 0.14 0.30 -0.55 8.28 8.24 1fwfB1 THR 21 HA 0.17 0.30 1.04 -0.75 4.39 5.15 1fwfB1 THR 21 HB -0.01 -0.01 0.19 -0.04 4.32 4.45 1fwfB1 THR 21 HG23 0.02 0.05 -0.11 -0.04 1.22 1.13 1fwfB1 CYS 22 H -0.09 0.50 0.35 -0.55 8.50 8.71 1fwfB1 CYS 22 HA -0.09 0.04 0.47 -0.75 4.58 4.24 1fwfB1 CYS 22 HB2 -0.18 -0.00 0.11 -0.04 2.97 2.86 1fwfB1 CYS 22 HB3 -0.21 0.14 -0.10 -0.04 2.97 2.75 1fwfB1 ARG 23 H -0.09 0.16 0.19 -0.55 8.46 8.17 1fwfB1 ARG 23 HA -0.12 0.35 1.12 -0.75 4.34 4.93 1fwfB1 ARG 23 HB2 -0.05 -0.03 0.07 -0.04 1.90 1.85 1fwfB1 ARG 23 HB3 -0.06 0.03 0.01 -0.04 1.80 1.74 1fwfB1 ARG 23 HG2 -0.07 0.02 -0.14 -0.04 1.67 1.44 1fwfB1 ARG 23 HG3 -0.05 -0.04 -0.03 -0.04 1.67 1.51 1fwfB1 ARG 23 HD2 -0.04 0.01 -0.05 -0.04 3.22 3.10 1fwfB1 ARG 23 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.10 1fwfB1 VAL 24 H -0.11 0.64 0.32 -0.55 8.24 8.54 1fwfB1 VAL 24 HA -0.03 0.10 0.79 -0.75 4.13 4.24 1fwfB1 VAL 24 HB -0.18 -0.01 -0.07 -0.04 2.12 1.82 1fwfB1 VAL 24 HG13 0.09 0.01 -0.19 -0.04 0.97 0.83 1fwfB1 VAL 24 HG23 -0.09 -0.00 -0.36 -0.04 0.95 0.46 1fwfB1 VAL 25 H 0.03 0.14 0.16 -0.55 8.24 8.01 1fwfB1 VAL 25 HA 0.03 0.14 0.76 -0.75 4.13 4.31 1fwfB1 VAL 25 HB 0.05 -0.03 0.13 -0.04 2.12 2.23 1fwfB1 VAL 25 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 1fwfB1 VAL 25 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.88 1fwfB1 VAL 26 H 0.10 0.82 0.41 -0.55 8.24 9.02 1fwfB1 VAL 26 HA 0.14 0.29 0.95 -0.75 4.13 4.76 1fwfB1 VAL 26 HB 0.20 0.00 0.02 -0.04 2.12 2.30 1fwfB1 VAL 26 HG13 -0.23 -0.01 -0.26 -0.04 0.97 0.43 1fwfB1 VAL 26 HG23 -0.08 0.01 -0.32 -0.04 0.95 0.52 1fwfB1 GLU 27 H 0.11 0.57 0.26 -0.55 8.60 8.99 1fwfB1 GLU 27 HA 0.13 0.35 1.16 -0.75 4.29 5.18 1fwfB1 GLU 27 HB2 0.14 -0.06 -0.12 -0.04 2.09 2.00 1fwfB1 GLU 27 HB3 0.24 -0.03 0.08 -0.04 1.99 2.23 1fwfB1 GLU 27 HG2 0.12 0.03 -0.46 -0.04 2.34 1.99 1fwfB1 GLU 27 HG3 0.08 0.10 -0.25 -0.04 2.34 2.22 1fwfB1 ASN 28 H 0.12 0.80 0.17 -0.55 8.53 9.07 1fwfB1 ASN 28 HA 0.04 0.05 0.65 -0.75 4.76 4.74 1fwfB1 ASN 28 HB2 0.08 -0.01 0.02 -0.04 2.88 2.92 1fwfB1 ASN 28 HB3 0.10 0.03 0.18 -0.04 2.79 3.06 1fwfB1 ASN 28 HD21 0.05 0.25 -0.18 -0.04 7.03 7.11 1fwfB1 ASN 28 HD22 0.11 0.17 -0.61 -0.04 7.74 7.37 1fwfB1 HIS 29 H 0.18 0.71 0.35 -0.55 8.41 9.11 1fwfB1 HIS 29 HA 0.00 0.15 0.83 -0.75 4.63 4.86 1fwfB1 HIS 29 HB2 -0.02 0.22 0.20 -0.04 3.26 3.62 1fwfB1 HIS 29 HB3 -0.01 -0.07 0.13 -0.04 3.20 3.21 1fwfB1 HIS 29 HD2 0.00 0.05 -0.42 -0.04 6.97 6.57 1fwfB1 HIS 29 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.65 1fwfB1 GLY 30 H 0.06 0.00 -0.11 -0.55 8.43 7.84 1fwfB1 GLY 30 HA2 0.03 0.13 0.64 -0.51 4.01 4.30 1fwfB1 GLY 30 HA3 0.03 -0.01 0.32 -0.51 4.01 3.83 1fwfB1 ASP 31 H 0.02 0.11 0.15 -0.55 8.40 8.12 1fwfB1 ASP 31 HA 0.01 0.21 0.73 -0.75 4.63 4.83 1fwfB1 ASP 31 HB2 0.01 0.01 0.15 -0.04 2.71 2.84 1fwfB1 ASP 31 HB3 0.01 0.04 0.04 -0.04 2.70 2.75 1fwfB1 ARG 32 H 0.02 0.06 -0.15 -0.55 8.46 7.83 1fwfB1 ARG 32 HA 0.02 0.22 0.86 -0.75 4.34 4.68 1fwfB1 ARG 32 HB2 0.01 -0.09 0.04 -0.04 1.90 1.82 1fwfB1 ARG 32 HB3 0.02 0.10 0.05 -0.04 1.80 1.92 1fwfB1 ARG 32 HG2 0.01 0.04 0.00 -0.04 1.67 1.69 1fwfB1 ARG 32 HG3 0.01 -0.01 -0.41 -0.04 1.67 1.22 1fwfB1 ARG 32 HD2 0.01 0.02 -0.01 -0.04 3.22 3.19 1fwfB1 ARG 32 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1fwfB1 PRO 33 HA 0.06 0.23 0.55 -0.51 4.44 4.77 1fwfB1 PRO 33 HB2 0.04 -0.01 -0.08 -0.04 2.28 2.19 1fwfB1 PRO 33 HB3 0.04 -0.00 0.09 -0.04 2.02 2.10 1fwfB1 PRO 33 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 1fwfB1 PRO 33 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 1fwfB1 PRO 33 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 1fwfB1 PRO 33 HD3 0.02 0.16 0.18 -0.04 3.65 3.98 1fwfB1 ILE 34 H 0.12 0.63 0.28 -0.55 8.25 8.74 1fwfB1 ILE 34 HA 0.04 0.14 0.87 -0.75 4.18 4.48 1fwfB1 ILE 34 HB 0.06 0.01 0.09 -0.04 1.89 2.02 1fwfB1 ILE 34 HG12 -0.00 0.03 -0.09 -0.04 1.49 1.38 1fwfB1 ILE 34 HG13 0.02 0.16 -0.41 -0.04 1.21 0.94 1fwfB1 ILE 34 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1fwfB1 ILE 34 HD13 -0.04 -0.03 -0.09 -0.04 0.88 0.67 1fwfB1 GLN 35 H 0.05 0.24 0.13 -0.55 8.47 8.33 1fwfB1 GLN 35 HA 0.14 0.30 1.06 -0.75 4.36 5.11 1fwfB1 GLN 35 HB2 0.05 -0.03 -0.14 -0.04 2.15 1.99 1fwfB1 GLN 35 HB3 0.04 -0.01 0.01 -0.04 2.02 2.02 1fwfB1 GLN 35 HG2 0.05 -0.02 -0.29 -0.04 2.40 2.10 1fwfB1 GLN 35 HG3 0.03 0.04 -0.30 -0.04 2.39 2.12 1fwfB1 GLN 35 HE21 0.02 0.02 -0.10 -0.04 6.97 6.86 1fwfB1 GLN 35 HE22 0.03 -0.01 -0.17 -0.04 7.69 7.49 1fwfB1 VAL 36 H 0.17 0.72 0.28 -0.55 8.24 8.87 1fwfB1 VAL 36 HA 0.01 0.11 0.99 -0.75 4.13 4.49 1fwfB1 VAL 36 HB 0.32 0.00 0.08 -0.04 2.12 2.49 1fwfB1 VAL 36 HG13 0.18 0.05 -0.10 -0.04 0.97 1.05 1fwfB1 VAL 36 HG23 0.05 0.01 -0.19 -0.04 0.95 0.77 1fwfB1 GLY 37 H 0.11 0.10 0.16 -0.55 8.43 8.25 1fwfB1 GLY 37 HA2 0.13 0.21 0.48 -0.51 4.01 4.32 1fwfB1 GLY 37 HA3 0.18 -0.01 0.31 -0.51 4.01 3.98 1fwfB1 SER 38 H 0.17 0.40 0.23 -0.55 8.46 8.71 1fwfB1 SER 38 HA 0.11 0.06 0.36 -0.75 4.49 4.26 1fwfB1 SER 38 HB2 0.13 0.18 -0.00 -0.04 3.95 4.22 1fwfB1 SER 38 HB3 0.14 0.20 0.12 -0.04 3.93 4.35 1fwfB1 HIS 39 H 0.39 0.01 -0.16 -0.55 8.41 8.10 1fwfB1 HIS 39 HA 0.25 0.32 1.00 -0.75 4.63 5.44 1fwfB1 HIS 39 HB2 0.19 -0.05 0.06 -0.04 3.26 3.42 1fwfB1 HIS 39 HB3 0.26 0.01 0.15 -0.04 3.20 3.57 1fwfB1 HIS 39 HD2 0.16 -0.01 0.01 -0.04 6.97 7.09 1fwfB1 HIS 39 HE1 0.07 -0.04 0.01 -0.04 7.75 7.75 1fwfB1 TYR 40 H 0.41 0.29 -0.23 -0.55 8.29 8.21 1fwfB1 TYR 40 HA 0.52 0.04 0.47 -0.75 4.56 4.83 1fwfB1 TYR 40 HB2 0.25 -0.09 0.07 -0.04 3.06 3.25 1fwfB1 TYR 40 HB3 0.21 0.07 -0.02 -0.04 2.98 3.20 1fwfB1 TYR 40 HD2 0.17 -0.00 -0.33 -0.04 7.15 6.94 1fwfB1 TYR 40 HE2 0.13 0.02 -0.39 -0.04 6.85 6.58 1fwfB1 HIS 41 H -1.03 0.08 0.11 -0.55 8.41 7.02 1fwfB1 HIS 41 HA -0.15 0.26 0.49 -0.75 4.63 4.48 1fwfB1 HIS 41 HB2 -1.15 0.05 0.09 -0.04 3.26 2.22 1fwfB1 HIS 41 HB3 -1.22 -0.09 0.16 -0.04 3.20 2.00 1fwfB1 HIS 41 HD2 -0.10 0.31 0.07 -0.04 6.97 7.20 1fwfB1 HIS 41 HE1 -0.01 0.07 -0.08 -0.04 7.75 7.69 1fwfB1 PHE 42 H 0.15 0.65 0.38 -0.55 8.34 8.96 1fwfB1 PHE 42 HA 0.10 -0.03 0.10 -0.75 4.62 4.04 1fwfB1 PHE 42 HB2 -0.05 0.06 -0.04 -0.04 3.15 3.08 1fwfB1 PHE 42 HB3 -0.06 0.04 -0.10 -0.04 3.06 2.90 1fwfB1 PHE 42 HD2 -0.22 0.01 -0.18 -0.04 7.28 6.85 1fwfB1 PHE 42 HE2 -0.72 -0.01 -0.17 -0.04 7.38 6.44 1fwfB1 PHE 42 HZ -0.35 0.00 -0.17 -0.04 7.32 6.77 1fwfB1 ALA 43 H -0.37 0.16 -0.30 -0.55 8.40 7.34 1fwfB1 ALA 43 HA 0.08 0.06 0.30 -0.75 4.34 4.03 1fwfB1 ALA 43 HB3 -0.28 -0.01 -0.17 -0.04 1.41 0.91 1fwfB1 GLU 44 H -0.24 0.58 -0.42 -0.55 8.60 7.97 1fwfB1 GLU 44 HA -0.02 0.27 0.93 -0.75 4.29 4.72 1fwfB1 GLU 44 HB2 -0.00 0.03 0.09 -0.04 2.09 2.17 1fwfB1 GLU 44 HB3 0.15 -0.14 0.23 -0.04 1.99 2.19 1fwfB1 GLU 44 HG2 0.03 0.15 -0.13 -0.04 2.34 2.35 1fwfB1 GLU 44 HG3 -0.10 -0.02 -0.21 -0.04 2.34 1.96 1fwfB1 VAL 45 H -0.03 0.37 -0.25 -0.55 8.24 7.78 1fwfB1 VAL 45 HA -0.07 -0.01 0.38 -0.75 4.13 3.68 1fwfB1 VAL 45 HB -0.29 -0.14 0.07 -0.04 2.12 1.71 1fwfB1 VAL 45 HG13 -0.45 0.00 -0.06 -0.04 0.97 0.42 1fwfB1 VAL 45 HG23 -0.27 0.09 -0.16 -0.04 0.95 0.57 1fwfB1 ASN 46 H -0.15 0.04 0.09 -0.55 8.53 7.96 1fwfB1 ASN 46 HA -0.03 0.11 0.41 -0.75 4.76 4.50 1fwfB1 ASN 46 HB2 -0.07 0.03 0.14 -0.04 2.88 2.94 1fwfB1 ASN 46 HB3 -0.09 -0.04 0.10 -0.04 2.79 2.71 1fwfB1 ASN 46 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.99 1fwfB1 ASN 46 HD22 -0.03 0.03 0.02 -0.04 7.74 7.72 1fwfB1 PRO 47 HA -0.09 0.17 0.37 -0.51 4.44 4.39 1fwfB1 PRO 47 HB2 -0.03 -0.04 -0.00 -0.04 2.28 2.16 1fwfB1 PRO 47 HB3 -0.05 0.04 0.09 -0.04 2.02 2.05 1fwfB1 PRO 47 HG2 -0.02 0.01 0.07 -0.04 2.03 2.06 1fwfB1 PRO 47 HG3 -0.03 0.12 0.09 -0.04 2.03 2.17 1fwfB1 PRO 47 HD2 -0.02 0.03 0.19 -0.04 3.68 3.84 1fwfB1 PRO 47 HD3 -0.01 0.18 0.19 -0.04 3.65 3.98 1fwfB1 ALA 48 H -0.04 0.02 -0.44 -0.55 8.40 7.39 1fwfB1 ALA 48 HA -0.02 0.13 0.46 -0.75 4.34 4.15 1fwfB1 ALA 48 HB3 0.00 -0.03 0.02 -0.04 1.41 1.35 1fwfB1 LEU 49 H -0.07 0.50 -0.26 -0.55 8.37 7.99 1fwfB1 LEU 49 HA -0.05 0.09 0.62 -0.75 4.35 4.26 1fwfB1 LEU 49 HB2 -0.05 0.17 0.02 -0.04 1.64 1.75 1fwfB1 LEU 49 HB3 -0.05 -0.03 -0.17 -0.04 1.64 1.35 1fwfB1 LEU 49 HG -0.20 -0.06 -0.07 -0.04 1.64 1.27 1fwfB1 LEU 49 HD13 -0.57 -0.01 -0.14 -0.04 0.93 0.16 1fwfB1 LEU 49 HD23 -0.39 -0.01 -0.18 -0.04 0.89 0.26 1fwfB1 LYS 50 H 0.02 0.75 0.36 -0.55 8.42 9.00 1fwfB1 LYS 50 HA -0.16 0.17 0.89 -0.75 4.32 4.46 1fwfB1 LYS 50 HB2 -0.42 0.05 0.06 -0.04 1.87 1.53 1fwfB1 LYS 50 HB3 -0.16 -0.04 0.17 -0.04 1.79 1.72 1fwfB1 LYS 50 HG2 -0.12 -0.02 -0.14 -0.04 1.46 1.14 1fwfB1 LYS 50 HG3 -0.21 0.02 0.04 -0.04 1.46 1.27 1fwfB1 LYS 50 HD2 -0.14 -0.03 -0.03 -0.04 1.69 1.45 1fwfB1 LYS 50 HD3 -0.44 0.02 -0.01 -0.04 1.68 1.21 1fwfB1 LYS 50 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 1fwfB1 LYS 50 HE3 -0.02 -0.03 -0.10 -0.04 2.99 2.80 1fwfB1 PHE 51 H -0.30 0.38 0.24 -0.55 8.34 8.11 1fwfB1 PHE 51 HA -0.02 0.13 0.45 -0.75 4.62 4.43 1fwfB1 PHE 51 HB2 0.03 -0.06 0.06 -0.04 3.15 3.14 1fwfB1 PHE 51 HB3 0.01 0.11 -0.02 -0.04 3.06 3.13 1fwfB1 PHE 51 HD2 -0.03 -0.03 -0.61 -0.04 7.28 6.57 1fwfB1 PHE 51 HE2 -0.15 -0.01 -0.26 -0.04 7.38 6.91 1fwfB1 PHE 51 HZ -0.39 0.28 -0.14 -0.04 7.32 7.03 1fwfB1 ASP 52 H 0.22 0.22 0.09 -0.55 8.40 8.38 1fwfB1 ASP 52 HA -0.07 0.11 0.62 -0.75 4.63 4.54 1fwfB1 ASP 52 HB2 0.03 0.08 0.15 -0.04 2.71 2.93 1fwfB1 ASP 52 HB3 0.08 0.02 0.23 -0.04 2.70 2.99 1fwfB1 ARG 53 H -0.30 0.38 0.23 -0.55 8.46 8.22 1fwfB1 ARG 53 HA -0.14 0.07 0.24 -0.75 4.34 3.76 1fwfB1 ARG 53 HB2 -0.18 -0.02 0.04 -0.04 1.90 1.71 1fwfB1 ARG 53 HB3 -0.24 0.13 0.11 -0.04 1.80 1.76 1fwfB1 ARG 53 HG2 -0.45 0.05 0.21 -0.04 1.67 1.44 1fwfB1 ARG 53 HG3 -0.32 0.03 0.08 -0.04 1.67 1.42 1fwfB1 ARG 53 HD2 -2.12 -0.13 -0.13 -0.04 3.22 0.81 1fwfB1 ARG 53 HD3 -0.83 0.08 0.05 -0.04 3.22 2.48 1fwfB1 GLN 54 H -0.05 0.06 -0.23 -0.55 8.47 7.70 1fwfB1 GLN 54 HA 0.01 0.11 0.36 -0.75 4.36 4.09 1fwfB1 GLN 54 HB2 -0.02 -0.00 0.08 -0.04 2.15 2.16 1fwfB1 GLN 54 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.96 1fwfB1 GLN 54 HG2 0.01 0.04 -0.06 -0.04 2.40 2.35 1fwfB1 GLN 54 HG3 0.00 0.02 0.04 -0.04 2.39 2.42 1fwfB1 GLN 54 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 1fwfB1 GLN 54 HE22 0.00 -0.00 -0.07 -0.04 7.69 7.58 1fwfB1 GLN 55 H 0.03 0.15 -0.29 -0.55 8.47 7.81 1fwfB1 GLN 55 HA 0.01 0.12 0.49 -0.75 4.36 4.23 1fwfB1 GLN 55 HB2 -0.01 -0.05 0.06 -0.04 2.15 2.11 1fwfB1 GLN 55 HB3 0.03 0.09 0.09 -0.04 2.02 2.19 1fwfB1 GLN 55 HG2 -0.07 0.00 -0.06 -0.04 2.40 2.23 1fwfB1 GLN 55 HG3 -0.17 0.02 -0.36 -0.04 2.39 1.84 1fwfB1 GLN 55 HE21 -0.08 0.00 0.01 -0.04 6.97 6.85 1fwfB1 GLN 55 HE22 -0.22 0.04 0.10 -0.04 7.69 7.57 1fwfB1 ALA 56 H 0.13 0.25 -0.31 -0.55 8.40 7.92 1fwfB1 ALA 56 HA -0.02 0.12 0.35 -0.75 4.34 4.04 1fwfB1 ALA 56 HB3 0.36 -0.02 -0.12 -0.04 1.41 1.59 1fwfB1 ALA 57 H 0.13 0.25 -0.66 -0.55 8.40 7.57 1fwfB1 ALA 57 HA 0.22 -0.13 0.42 -0.75 4.34 4.09 1fwfB1 ALA 57 HB3 0.12 0.03 0.06 -0.04 1.41 1.58 1fwfB1 GLY 58 H 0.70 0.04 0.21 -0.55 8.43 8.84 1fwfB1 GLY 58 HA2 0.10 -0.02 0.31 -0.51 4.01 3.89 1fwfB1 GLY 58 HA3 0.03 0.17 0.57 -0.51 4.01 4.27 1fwfB1 TYR 59 H 0.19 0.36 -0.04 -0.55 8.29 8.25 1fwfB1 TYR 59 HA -0.35 0.21 0.95 -0.75 4.56 4.63 1fwfB1 TYR 59 HB2 -0.06 0.09 -0.09 -0.04 3.06 2.97 1fwfB1 TYR 59 HB3 -0.16 -0.02 -0.12 -0.04 2.98 2.64 1fwfB1 TYR 59 HD2 -0.06 -0.01 -0.69 -0.04 7.15 6.35 1fwfB1 TYR 59 HE2 -0.03 0.04 -0.29 -0.04 6.85 6.53 1fwfB1 ARG 60 H -0.21 0.68 0.32 -0.55 8.46 8.70 1fwfB1 ARG 60 HA -0.05 0.11 0.77 -0.75 4.34 4.42 1fwfB1 ARG 60 HB2 -0.05 0.12 0.16 -0.04 1.90 2.09 1fwfB1 ARG 60 HB3 -0.51 -0.06 -0.21 -0.04 1.80 0.98 1fwfB1 ARG 60 HG2 -0.36 0.05 -0.09 -0.04 1.67 1.23 1fwfB1 ARG 60 HG3 -0.19 0.05 -0.21 -0.04 1.67 1.27 1fwfB1 ARG 60 HD2 -0.46 0.12 0.08 -0.04 3.22 2.93 1fwfB1 ARG 60 HD3 0.16 -0.09 -0.03 -0.04 3.22 3.22 1fwfB1 LEU 61 H 0.00 0.22 0.17 -0.55 8.37 8.22 1fwfB1 LEU 61 HA -0.19 0.09 0.61 -0.75 4.35 4.11 1fwfB1 LEU 61 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 1fwfB1 LEU 61 HB3 -0.05 -0.02 -0.08 -0.04 1.64 1.45 1fwfB1 LEU 61 HG -0.06 -0.04 -0.05 -0.04 1.64 1.45 1fwfB1 LEU 61 HD13 0.15 0.01 -0.16 -0.04 0.93 0.89 1fwfB1 LEU 61 HD23 -0.29 0.01 -0.09 -0.04 0.89 0.48 1fwfB1 ASN 62 H -0.11 0.65 0.29 -0.55 8.53 8.82 1fwfB1 ASN 62 HA -0.05 0.12 0.55 -0.75 4.76 4.63 1fwfB1 ASN 62 HB2 -0.05 -0.03 -0.30 -0.04 2.88 2.46 1fwfB1 ASN 62 HB3 -0.06 -0.03 0.04 -0.04 2.79 2.70 1fwfB1 ASN 62 HD21 -0.01 0.03 -0.07 -0.04 7.03 6.94 1fwfB1 ASN 62 HD22 -0.02 -0.02 -0.12 -0.04 7.74 7.54 1fwfB1 ILE 63 H -0.02 0.54 -0.16 -0.55 8.25 8.05 1fwfB1 ILE 63 HA -0.01 0.17 0.74 -0.75 4.18 4.33 1fwfB1 ILE 63 HB 0.01 0.02 -0.02 -0.04 1.89 1.86 1fwfB1 ILE 63 HG12 0.01 0.03 -0.18 -0.04 1.49 1.31 1fwfB1 ILE 63 HG13 0.05 0.09 -0.32 -0.04 1.21 0.98 1fwfB1 ILE 63 HG23 -0.03 -0.02 -0.28 -0.04 0.93 0.56 1fwfB1 ILE 63 HD13 0.04 -0.02 -0.33 -0.04 0.88 0.53 1fwfB1 PRO 64 HA 0.05 -0.03 0.46 -0.51 4.44 4.41 1fwfB1 PRO 64 HB2 0.03 0.09 0.01 -0.04 2.28 2.38 1fwfB1 PRO 64 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 1fwfB1 PRO 64 HG2 0.02 -0.01 0.08 -0.04 2.03 2.08 1fwfB1 PRO 64 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1fwfB1 PRO 64 HD2 0.00 0.10 0.20 -0.04 3.68 3.94 1fwfB1 PRO 64 HD3 0.01 0.14 0.11 -0.04 3.65 3.87 1fwfB1 ALA 65 H 0.09 0.07 0.19 -0.55 8.40 8.21 1fwfB1 ALA 65 HA 0.23 0.01 0.49 -0.75 4.34 4.32 1fwfB1 ALA 65 HB3 0.10 0.01 0.12 -0.04 1.41 1.60 1fwfB1 GLY 66 H 0.15 0.05 0.23 -0.55 8.43 8.31 1fwfB1 GLY 66 HA2 0.06 -0.05 0.40 -0.51 4.01 3.92 1fwfB1 GLY 66 HA3 0.05 0.18 0.68 -0.51 4.01 4.41 1fwfB1 THR 67 H 0.07 0.51 -0.24 -0.55 8.28 8.08 1fwfB1 THR 67 HA 0.04 0.14 0.73 -0.75 4.39 4.56 1fwfB1 THR 67 HB 0.02 -0.04 0.14 -0.04 4.32 4.40 1fwfB1 THR 67 HG23 0.03 0.01 -0.08 -0.04 1.22 1.14 1fwfB1 ALA 68 H 0.03 0.24 0.18 -0.55 8.40 8.30 1fwfB1 ALA 68 HA 0.07 0.20 0.81 -0.75 4.34 4.66 1fwfB1 ALA 68 HB3 0.06 -0.02 -0.27 -0.04 1.41 1.14 1fwfB1 VAL 69 H 0.06 0.56 0.27 -0.55 8.24 8.58 1fwfB1 VAL 69 HA -0.10 0.16 0.89 -0.75 4.13 4.33 1fwfB1 VAL 69 HB 0.03 -0.03 0.09 -0.04 2.12 2.18 1fwfB1 VAL 69 HG13 -0.54 0.01 -0.14 -0.04 0.97 0.26 1fwfB1 VAL 69 HG23 -0.06 0.00 -0.12 -0.04 0.95 0.73 1fwfB1 ARG 70 H -0.18 0.19 0.15 -0.55 8.46 8.06 1fwfB1 ARG 70 HA 0.03 0.21 1.04 -0.75 4.34 4.86 1fwfB1 ARG 70 HB2 -0.01 -0.01 -0.06 -0.04 1.90 1.78 1fwfB1 ARG 70 HB3 -0.07 -0.00 0.06 -0.04 1.80 1.75 1fwfB1 ARG 70 HG2 -0.02 -0.05 -0.40 -0.04 1.67 1.16 1fwfB1 ARG 70 HG3 0.03 0.01 -0.18 -0.04 1.67 1.49 1fwfB1 ARG 70 HD2 -0.01 0.00 -0.08 -0.04 3.22 3.09 1fwfB1 ARG 70 HD3 0.01 -0.00 -0.12 -0.04 3.22 3.06 1fwfB1 PHE 71 H 0.22 0.72 0.25 -0.55 8.34 8.98 1fwfB1 PHE 71 HA 0.01 0.13 0.85 -0.75 4.62 4.86 1fwfB1 PHE 71 HB2 0.02 -0.07 0.18 -0.04 3.15 3.24 1fwfB1 PHE 71 HB3 0.03 0.08 0.02 -0.04 3.06 3.14 1fwfB1 PHE 71 HD2 0.03 0.11 -0.17 -0.04 7.28 7.20 1fwfB1 PHE 71 HE2 0.06 0.00 -0.16 -0.04 7.38 7.24 1fwfB1 PHE 71 HZ 0.09 -0.02 -0.17 -0.04 7.32 7.18 1fwfB1 GLU 72 H 0.06 0.13 0.03 -0.55 8.60 8.27 1fwfB1 GLU 72 HA 0.06 0.05 0.54 -0.75 4.29 4.18 1fwfB1 GLU 72 HB2 0.03 -0.01 0.03 -0.04 2.09 2.10 1fwfB1 GLU 72 HB3 0.03 0.12 0.08 -0.04 1.99 2.17 1fwfB1 GLU 72 HG2 0.01 -0.06 -0.03 -0.04 2.34 2.21 1fwfB1 GLU 72 HG3 0.01 0.03 0.01 -0.04 2.34 2.34 1fwfB1 PRO 73 HA 0.04 0.08 0.32 -0.51 4.44 4.37 1fwfB1 PRO 73 HB2 0.01 -0.03 0.02 -0.04 2.28 2.24 1fwfB1 PRO 73 HB3 0.01 0.20 0.03 -0.04 2.02 2.22 1fwfB1 PRO 73 HG2 0.02 0.16 -0.20 -0.04 2.03 1.97 1fwfB1 PRO 73 HG3 0.03 -0.07 -0.75 -0.04 2.03 1.20 1fwfB1 PRO 73 HD2 0.02 0.09 0.11 -0.04 3.68 3.86 1fwfB1 PRO 73 HD3 0.04 0.03 0.07 -0.04 3.65 3.75 1fwfB1 GLY 74 H 0.02 0.43 0.21 -0.55 8.43 8.54 1fwfB1 GLY 74 HA2 -0.06 0.08 0.40 -0.51 4.01 3.91 1fwfB1 GLY 74 HA3 -0.02 0.03 0.45 -0.51 4.01 3.96 1fwfB1 GLN 75 H 0.07 0.47 -0.44 -0.55 8.47 8.03 1fwfB1 GLN 75 HA 0.05 0.04 0.45 -0.75 4.36 4.15 1fwfB1 GLN 75 HB2 0.06 -0.02 0.02 -0.04 2.15 2.16 1fwfB1 GLN 75 HB3 0.17 -0.04 0.09 -0.04 2.02 2.19 1fwfB1 GLN 75 HG2 0.08 0.03 -0.23 -0.04 2.40 2.24 1fwfB1 GLN 75 HG3 0.03 0.02 0.06 -0.04 2.39 2.46 1fwfB1 GLN 75 HE21 -0.10 -0.01 0.03 -0.04 6.97 6.86 1fwfB1 GLN 75 HE22 -0.07 0.03 -0.01 -0.04 7.69 7.59 1fwfB1 LYS 76 H 0.06 0.21 0.28 -0.55 8.42 8.42 1fwfB1 LYS 76 HA 0.14 0.34 1.08 -0.75 4.32 5.12 1fwfB1 LYS 76 HB2 0.06 0.07 -0.02 -0.04 1.87 1.93 1fwfB1 LYS 76 HB3 0.05 -0.04 0.15 -0.04 1.79 1.91 1fwfB1 LYS 76 HG2 0.06 -0.06 -0.14 -0.04 1.46 1.27 1fwfB1 LYS 76 HG3 0.08 0.04 -0.10 -0.04 1.46 1.44 1fwfB1 LYS 76 HD2 0.06 0.02 -0.06 -0.04 1.69 1.67 1fwfB1 LYS 76 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 1fwfB1 LYS 76 HE2 0.04 -0.03 -0.07 -0.04 2.99 2.88 1fwfB1 LYS 76 HE3 0.06 -0.01 -0.10 -0.04 2.99 2.90 1fwfB1 ARG 77 H 0.15 0.71 0.40 -0.55 8.46 9.17 1fwfB1 ARG 77 HA 0.04 0.06 0.51 -0.75 4.34 4.19 1fwfB1 ARG 77 HB2 -0.01 0.01 0.13 -0.04 1.90 1.98 1fwfB1 ARG 77 HB3 0.01 0.10 -0.12 -0.04 1.80 1.75 1fwfB1 ARG 77 HG2 0.13 -0.00 -0.18 -0.04 1.67 1.58 1fwfB1 ARG 77 HG3 0.18 -0.05 -0.26 -0.04 1.67 1.51 1fwfB1 ARG 77 HD2 -0.30 -0.05 -0.16 -0.04 3.22 2.66 1fwfB1 ARG 77 HD3 -0.12 0.05 -0.09 -0.04 3.22 3.02 1fwfB1 GLU 78 H 0.01 0.18 0.19 -0.55 8.60 8.42 1fwfB1 GLU 78 HA 0.01 0.24 1.01 -0.75 4.29 4.80 1fwfB1 GLU 78 HB2 -0.00 -0.04 0.02 -0.04 2.09 2.03 1fwfB1 GLU 78 HB3 -0.02 -0.01 0.11 -0.04 1.99 2.04 1fwfB1 GLU 78 HG2 -0.04 0.07 -0.23 -0.04 2.34 2.09 1fwfB1 GLU 78 HG3 -0.03 -0.05 -0.26 -0.04 2.34 1.97 1fwfB1 VAL 79 H -0.07 0.67 0.37 -0.55 8.24 8.66 1fwfB1 VAL 79 HA -0.08 0.19 0.93 -0.75 4.13 4.42 1fwfB1 VAL 79 HB -0.19 0.02 0.02 -0.04 2.12 1.93 1fwfB1 VAL 79 HG13 0.05 0.01 -0.22 -0.04 0.97 0.77 1fwfB1 VAL 79 HG23 -0.38 0.03 -0.14 -0.04 0.95 0.41 1fwfB1 GLU 80 H -0.12 0.19 0.17 -0.55 8.60 8.30 1fwfB1 GLU 80 HA -0.12 0.22 1.05 -0.75 4.29 4.68 1fwfB1 GLU 80 HB2 -0.07 -0.03 0.02 -0.04 2.09 1.97 1fwfB1 GLU 80 HB3 -0.07 0.03 0.14 -0.04 1.99 2.04 1fwfB1 GLU 80 HG2 -0.06 0.06 -0.18 -0.04 2.34 2.12 1fwfB1 GLU 80 HG3 -0.07 -0.02 -0.02 -0.04 2.34 2.19 1fwfB1 LEU 81 H -0.16 0.80 0.40 -0.55 8.37 8.87 1fwfB1 LEU 81 HA -0.15 0.15 0.99 -0.75 4.35 4.59 1fwfB1 LEU 81 HB2 -0.29 0.07 0.04 -0.04 1.64 1.42 1fwfB1 LEU 81 HB3 -0.03 0.03 -0.12 -0.04 1.64 1.48 1fwfB1 LEU 81 HG -0.28 0.01 -0.30 -0.04 1.64 1.03 1fwfB1 LEU 81 HD13 -0.74 0.01 -0.40 -0.04 0.93 -0.24 1fwfB1 LEU 81 HD23 -0.25 -0.00 -0.23 -0.04 0.89 0.36 1fwfB1 VAL 82 H -0.01 0.70 0.28 -0.55 8.24 8.67 1fwfB1 VAL 82 HA 0.11 0.30 0.98 -0.75 4.13 4.77 1fwfB1 VAL 82 HB -0.01 -0.07 -0.12 -0.04 2.12 1.88 1fwfB1 VAL 82 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.65 1fwfB1 VAL 82 HG23 -0.02 0.06 -0.07 -0.04 0.95 0.88 1fwfB1 ALA 83 H -0.11 0.57 0.20 -0.55 8.40 8.52 1fwfB1 ALA 83 HA -0.80 0.08 0.66 -0.75 4.34 3.52 1fwfB1 ALA 83 HB3 -0.47 -0.01 0.10 -0.04 1.41 0.99 1fwfB1 PHE 84 H -0.26 0.66 0.37 -0.55 8.34 8.56 1fwfB1 PHE 84 HA -0.07 -0.02 0.42 -0.75 4.62 4.19 1fwfB1 PHE 84 HB2 -0.12 0.10 0.14 -0.04 3.15 3.23 1fwfB1 PHE 84 HB3 -0.06 -0.02 0.01 -0.04 3.06 2.96 1fwfB1 PHE 84 HD2 -0.10 -0.01 -0.05 -0.04 7.28 7.08 1fwfB1 PHE 84 HE2 -0.18 -0.05 -0.08 -0.04 7.38 7.02 1fwfB1 PHE 84 HZ -0.07 -0.02 -0.25 -0.04 7.32 6.94 1fwfB1 ALA 85 H 0.13 0.02 0.09 -0.55 8.40 8.09 1fwfB1 ALA 85 HA 0.02 0.27 0.78 -0.75 4.34 4.65 1fwfB1 ALA 85 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 1fwfB1 GLY 86 H -0.03 0.14 0.14 -0.55 8.43 8.13 1fwfB1 GLY 86 HA2 -0.15 0.06 0.36 -0.51 4.01 3.77 1fwfB1 GLY 86 HA3 -0.13 -0.00 0.48 -0.51 4.01 3.85 1fwfB1 HIS 87 H -0.14 0.10 0.21 -0.55 8.41 8.04 1fwfB1 HIS 87 HA 0.00 0.17 0.55 -0.75 4.63 4.59 1fwfB1 HIS 87 HB2 0.02 -0.04 0.02 -0.04 3.26 3.21 1fwfB1 HIS 87 HB3 0.02 0.04 0.05 -0.04 3.20 3.26 1fwfB1 HIS 87 HD2 0.01 0.05 -0.05 -0.04 6.97 6.94 1fwfB1 HIS 87 HE1 -0.00 0.01 -0.00 -0.04 7.75 7.71 1fwfB1 ARG 88 H 0.01 0.32 -0.21 -0.55 8.46 8.03 1fwfB1 ARG 88 HA 0.00 0.05 0.21 -0.75 4.34 3.85 1fwfB1 ARG 88 HB2 0.03 0.09 -0.14 -0.04 1.90 1.84 1fwfB1 ARG 88 HB3 0.01 0.06 0.18 -0.04 1.80 2.01 1fwfB1 ARG 88 HG2 0.04 0.09 -0.27 -0.04 1.67 1.49 1fwfB1 ARG 88 HG3 0.02 -0.03 -0.37 -0.04 1.67 1.25 1fwfB1 ARG 88 HD2 -0.00 -0.06 -0.05 -0.04 3.22 3.07 1fwfB1 ARG 88 HD3 0.00 -0.07 -0.01 -0.04 3.22 3.10 1fwfB1 ALA 89 H -0.00 0.09 -0.12 -0.55 8.40 7.82 1fwfB1 ALA 89 HA -0.10 0.14 0.67 -0.75 4.34 4.30 1fwfB1 ALA 89 HB3 0.13 0.00 -0.17 -0.04 1.41 1.33 1fwfB1 VAL 90 H -0.29 0.70 0.13 -0.55 8.24 8.23 1fwfB1 VAL 90 HA -0.11 0.18 0.97 -0.75 4.13 4.41 1fwfB1 VAL 90 HB -0.24 -0.01 0.09 -0.04 2.12 1.92 1fwfB1 VAL 90 HG13 -0.15 -0.03 -0.16 -0.04 0.97 0.58 1fwfB1 VAL 90 HG23 -0.34 0.03 -0.17 -0.04 0.95 0.42 1fwfB1 PHE 91 H 0.17 0.32 0.15 -0.55 8.34 8.44 1fwfB1 PHE 91 HA 0.03 0.07 0.87 -0.75 4.62 4.85 1fwfB1 PHE 91 HB2 -0.03 0.01 0.03 -0.04 3.15 3.12 1fwfB1 PHE 91 HB3 -0.03 0.03 -0.02 -0.04 3.06 3.00 1fwfB1 PHE 91 HD2 -0.01 0.01 -0.17 -0.04 7.28 7.07 1fwfB1 PHE 91 HE2 -0.01 0.07 -0.20 -0.04 7.38 7.20 1fwfB1 PHE 91 HZ -0.02 0.03 -0.13 -0.04 7.32 7.16 1fwfB1 GLY 92 H 0.13 0.17 0.14 -0.55 8.43 8.33 1fwfB1 GLY 92 HA2 -0.04 0.11 0.29 -0.51 4.01 3.86 1fwfB1 GLY 92 HA3 -0.30 0.17 0.86 -0.51 4.01 4.23 1fwfB1 PHE 93 H -0.53 0.17 0.17 -0.55 8.34 7.59 1fwfB1 PHE 93 HA 0.03 0.08 0.36 -0.75 4.62 4.33 1fwfB1 PHE 93 HB2 0.02 -0.01 0.11 -0.04 3.15 3.23 1fwfB1 PHE 93 HB3 -0.11 0.13 0.18 -0.04 3.06 3.22 1fwfB1 PHE 93 HD2 -0.75 0.03 -0.26 -0.04 7.28 6.26 1fwfB1 PHE 93 HE2 -0.19 0.01 0.03 -0.04 7.38 7.18 1fwfB1 PHE 93 HZ -0.04 0.13 0.05 -0.04 7.32 7.42 1fwfB1 ARG 94 H 0.28 0.11 0.24 -0.55 8.46 8.53 1fwfB1 ARG 94 HA 0.12 0.20 0.75 -0.75 4.34 4.66 1fwfB1 ARG 94 HB2 0.12 -0.04 0.14 -0.04 1.90 2.08 1fwfB1 ARG 94 HB3 0.08 0.03 0.16 -0.04 1.80 2.03 1fwfB1 ARG 94 HG2 0.13 -0.03 -0.02 -0.04 1.67 1.71 1fwfB1 ARG 94 HG3 0.24 0.01 0.01 -0.04 1.67 1.88 1fwfB1 ARG 94 HD2 0.08 -0.04 -0.13 -0.04 3.22 3.08 1fwfB1 ARG 94 HD3 0.08 0.06 -0.04 -0.04 3.22 3.28 1fwfB1 GLY 95 H 0.15 0.44 -0.21 -0.55 8.43 8.27 1fwfB1 GLY 95 HA2 0.09 -0.04 0.26 -0.51 4.01 3.80 1fwfB1 GLY 95 HA3 0.07 0.12 0.39 -0.51 4.01 4.07 1fwfB1 GLU 96 H 0.11 -0.05 -0.13 -0.55 8.60 7.98 1fwfB1 GLU 96 HA 0.04 0.24 0.57 -0.75 4.29 4.38 1fwfB1 GLU 96 HB2 0.08 -0.11 -0.01 -0.04 2.09 2.00 1fwfB1 GLU 96 HB3 0.04 0.04 -0.06 -0.04 1.99 1.97 1fwfB1 GLU 96 HG2 0.02 0.05 -0.06 -0.04 2.34 2.32 1fwfB1 GLU 96 HG3 0.05 0.00 -0.22 -0.04 2.34 2.14 1fwfB1 VAL 97 H 0.05 -0.11 -0.07 -0.55 8.24 7.56 1fwfB1 VAL 97 HA -0.01 0.29 0.95 -0.75 4.13 4.60 1fwfB1 VAL 97 HB 0.01 0.03 -0.03 -0.04 2.12 2.08 1fwfB1 VAL 97 HG13 -0.02 -0.06 -0.00 -0.04 0.97 0.85 1fwfB1 VAL 97 HG23 -0.15 -0.02 -0.16 -0.04 0.95 0.59 1fwfB1 MET 98 H -0.10 -0.05 0.06 -0.55 8.47 7.83 1fwfB1 MET 98 HA -0.31 -0.05 0.52 -0.75 4.52 3.93 1fwfB1 MET 98 HB2 -0.00 0.24 -0.11 -0.04 2.15 2.24 1fwfB1 MET 98 HB3 0.10 -0.03 0.21 -0.04 2.03 2.27 1fwfB1 MET 98 HG2 0.04 -0.13 -0.32 -0.04 2.63 2.18 1fwfB1 MET 98 HG3 0.06 0.10 -0.06 -0.04 2.56 2.63 1fwfB1 MET 98 HE3 0.19 0.03 0.03 -0.04 2.10 2.31 1fwfB1 GLY 99 H -0.64 0.41 0.08 -0.55 8.43 7.72 1fwfB1 GLY 99 HA2 -0.50 -0.03 0.25 -0.51 4.01 3.23 1fwfB1 GLY 99 HA3 -0.19 0.18 0.43 -0.51 4.01 3.92 1fwfB1 PRO 100 HA -0.07 0.15 0.76 -0.51 4.44 4.77 1fwfB1 PRO 100 HB2 -0.01 0.06 0.03 -0.04 2.28 2.32 1fwfB1 PRO 100 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 1fwfB1 PRO 100 HG2 -0.02 0.04 0.09 -0.04 2.03 2.09 1fwfB1 PRO 100 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 1fwfB1 PRO 100 HD2 -0.04 0.14 0.23 -0.04 3.68 3.97 1fwfB1 PRO 100 HD3 0.01 0.09 0.15 -0.04 3.65 3.86 1fwfB1 LEU 101 H -0.03 0.87 0.32 -0.55 8.37 8.98 1fwfB1 LEU 101 HA -0.00 0.06 0.19 -0.75 4.35 3.84 1fwfB1 LEU 101 HB2 -0.01 0.12 0.13 -0.04 1.64 1.83 1fwfB1 LEU 101 HB3 -0.02 0.01 0.20 -0.04 1.64 1.79 1fwfB1 LEU 101 HG 0.02 -0.03 0.01 -0.04 1.64 1.60 1fwfB1 LEU 101 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 1fwfB1 LEU 101 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86