============================================================================= 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 10 1.000 4.484 -5.868 -3.650 -99.200 -91.000 HIS 18 0.900 3.746 -2.462 1.906 -99.200 -91.000 HIS 26 0.900 8.605 -8.820 12.064 -99.200 -91.000 HIS 33 0.900 -2.347 -12.667 3.521 -99.200 -91.000 PHE 36 1.000 -6.555 -4.613 -3.242 -99.200 -91.000 PHE 46 1.000 3.223 -0.846 11.358 -99.200 -91.000 TYR 48 0.840 -3.667 -0.195 16.303 -99.200 -91.000 TRP 59 1.040 -6.404 0.140 2.916 -99.200 -91.000 TRP6 59 1.020 -5.248 2.109 2.177 -99.200 -91.000 TYR 67 0.840 -1.822 5.582 1.429 -99.200 -91.000 TYR 74 0.840 -6.102 10.242 -0.450 -99.200 -91.000 PHE 82 1.000 7.686 5.378 -4.947 -99.200 -91.000 TYR 97 0.840 2.073 -9.588 -7.094 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fi9A4 GLY 1 HA2 0.02 -0.08 0.05 -0.51 4.01 3.50 1fi9A4 GLY 1 HA3 0.03 0.04 -0.46 -0.51 4.01 3.11 1fi9A4 ASP 2 H 0.02 0.05 0.08 -0.55 8.40 8.01 1fi9A4 ASP 2 HA 0.02 0.19 0.73 -0.75 4.63 4.82 1fi9A4 ASP 2 HB2 0.01 0.12 0.12 -0.04 2.71 2.92 1fi9A4 ASP 2 HB3 0.02 -0.17 0.16 -0.04 2.70 2.66 1fi9A4 VAL 3 H 0.04 0.24 0.15 -0.55 8.24 8.13 1fi9A4 VAL 3 HA 0.12 0.12 0.33 -0.75 4.13 3.95 1fi9A4 VAL 3 HB 0.06 -0.03 0.10 -0.04 2.12 2.21 1fi9A4 VAL 3 HG13 0.17 0.02 0.01 -0.04 0.97 1.14 1fi9A4 VAL 3 HG23 0.05 0.06 -0.05 -0.04 0.95 0.98 1fi9A4 GLU 4 H 0.02 0.05 -0.15 -0.55 8.60 7.98 1fi9A4 GLU 4 HA -0.03 0.15 0.38 -0.75 4.29 4.04 1fi9A4 GLU 4 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 1fi9A4 GLU 4 HB3 -0.01 0.07 -0.05 -0.04 1.99 1.96 1fi9A4 GLU 4 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 1fi9A4 GLU 4 HG3 -0.00 0.05 0.03 -0.04 2.34 2.37 1fi9A4 LYS 5 H -0.00 0.03 -0.15 -0.55 8.42 7.75 1fi9A4 LYS 5 HA -0.02 0.10 0.47 -0.75 4.32 4.12 1fi9A4 LYS 5 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 1fi9A4 LYS 5 HB3 0.00 0.02 -0.01 -0.04 1.79 1.76 1fi9A4 LYS 5 HG2 -0.01 0.02 0.02 -0.04 1.46 1.44 1fi9A4 LYS 5 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 1fi9A4 LYS 5 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1fi9A4 LYS 5 HD3 -0.01 0.03 0.01 -0.04 1.68 1.66 1fi9A4 LYS 5 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 1fi9A4 LYS 5 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1fi9A4 GLY 6 H 0.02 0.53 -0.29 -0.55 8.43 8.15 1fi9A4 GLY 6 HA2 0.07 -0.10 -0.03 -0.51 4.01 3.44 1fi9A4 GLY 6 HA3 0.11 0.25 0.20 -0.51 4.01 4.05 1fi9A4 LYS 7 H -0.17 0.57 -0.25 -0.55 8.42 8.01 1fi9A4 LYS 7 HA -1.49 0.01 0.45 -0.75 4.32 2.54 1fi9A4 LYS 7 HB2 -0.60 0.02 0.15 -0.04 1.87 1.40 1fi9A4 LYS 7 HB3 -0.25 0.13 0.25 -0.04 1.79 1.87 1fi9A4 LYS 7 HG2 -0.25 -0.01 -0.21 -0.04 1.46 0.95 1fi9A4 LYS 7 HG3 -0.60 -0.00 0.02 -0.04 1.46 0.84 1fi9A4 LYS 7 HD2 -0.11 -0.02 0.03 -0.04 1.69 1.55 1fi9A4 LYS 7 HD3 -0.08 -0.01 -0.02 -0.04 1.68 1.53 1fi9A4 LYS 7 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1fi9A4 LYS 7 HE3 0.06 -0.00 0.00 -0.04 2.99 3.01 1fi9A4 LYS 8 H -0.13 0.49 -0.03 -0.55 8.42 8.19 1fi9A4 LYS 8 HA -0.07 0.03 0.33 -0.75 4.32 3.86 1fi9A4 LYS 8 HB2 -0.05 0.06 0.18 -0.04 1.87 2.02 1fi9A4 LYS 8 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.72 1fi9A4 LYS 8 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.38 1fi9A4 LYS 8 HG3 -0.05 0.00 0.05 -0.04 1.46 1.42 1fi9A4 LYS 8 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.51 1fi9A4 LYS 8 HD3 -0.08 0.26 0.13 -0.04 1.68 1.95 1fi9A4 LYS 8 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 1fi9A4 LYS 8 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 1fi9A4 ILE 9 H -0.03 0.65 -0.24 -0.55 8.25 8.08 1fi9A4 ILE 9 HA -0.03 0.02 0.45 -0.75 4.18 3.87 1fi9A4 ILE 9 HB 0.04 0.08 0.12 -0.04 1.89 2.09 1fi9A4 ILE 9 HG12 -0.01 -0.04 -0.02 -0.04 1.49 1.38 1fi9A4 ILE 9 HG13 -0.01 0.10 -0.02 -0.04 1.21 1.23 1fi9A4 ILE 9 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 1fi9A4 ILE 9 HD13 0.02 -0.05 -0.14 -0.04 0.88 0.67 1fi9A4 PHE 10 H 0.15 0.72 0.07 -0.55 8.34 8.74 1fi9A4 PHE 10 HA 0.04 -0.05 0.35 -0.75 4.62 4.21 1fi9A4 PHE 10 HB2 0.17 -0.03 0.17 -0.04 3.15 3.42 1fi9A4 PHE 10 HB3 -0.01 0.17 0.24 -0.04 3.06 3.42 1fi9A4 PHE 10 HD2 0.08 0.02 -0.04 -0.04 7.28 7.29 1fi9A4 PHE 10 HE2 -0.00 0.04 -0.10 -0.04 7.38 7.27 1fi9A4 PHE 10 HZ 0.06 -0.21 -0.71 -0.04 7.32 6.42 1fi9A4 VAL 11 H 0.04 0.64 -0.27 -0.55 8.24 8.10 1fi9A4 VAL 11 HA -0.20 -0.05 0.51 -0.75 4.13 3.63 1fi9A4 VAL 11 HB -0.04 0.09 0.18 -0.04 2.12 2.30 1fi9A4 VAL 11 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.82 1fi9A4 VAL 11 HG23 0.08 -0.01 0.03 -0.04 0.95 1.01 1fi9A4 GLN 12 H -0.07 0.70 0.07 -0.55 8.47 8.63 1fi9A4 GLN 12 HA -0.06 -0.01 0.27 -0.75 4.36 3.80 1fi9A4 GLN 12 HB2 -0.06 0.02 0.16 -0.04 2.15 2.24 1fi9A4 GLN 12 HB3 -0.06 -0.08 0.07 -0.04 2.02 1.91 1fi9A4 GLN 12 HG2 -0.05 -0.00 0.15 -0.04 2.40 2.45 1fi9A4 GLN 12 HG3 -0.04 -0.10 0.02 -0.04 2.39 2.23 1fi9A4 GLN 12 HE21 -0.04 -0.00 -0.05 -0.04 6.97 6.84 1fi9A4 GLN 12 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 1fi9A4 LYS 13 H -0.11 0.49 -0.43 -0.55 8.42 7.82 1fi9A4 LYS 13 HA -0.10 0.08 0.74 -0.75 4.32 4.30 1fi9A4 LYS 13 HB2 -0.04 0.03 -0.05 -0.04 1.87 1.77 1fi9A4 LYS 13 HB3 0.03 -0.04 -0.12 -0.04 1.79 1.62 1fi9A4 LYS 13 HG2 -0.08 -0.13 -0.08 -0.04 1.46 1.12 1fi9A4 LYS 13 HG3 -0.26 0.02 -0.02 -0.04 1.46 1.15 1fi9A4 LYS 13 HD2 -0.10 0.06 -0.39 -0.04 1.69 1.21 1fi9A4 LYS 13 HD3 -0.06 0.12 -0.03 -0.04 1.68 1.67 1fi9A4 LYS 13 HE2 -0.07 -0.14 -0.03 -0.04 2.99 2.71 1fi9A4 LYS 13 HE3 -0.14 0.02 -0.03 -0.04 2.99 2.80 1fi9A4 CYS 14 H -0.25 0.52 0.06 -0.55 8.50 8.28 1fi9A4 CYS 14 HA -0.04 0.14 0.77 -0.75 4.58 4.69 1fi9A4 CYS 14 HB2 -0.62 -0.02 0.14 -0.04 2.97 2.44 1fi9A4 CYS 14 HB3 -0.00 -0.05 0.00 -0.04 2.97 2.88 1fi9A4 ALA 15 H -0.66 0.39 0.29 -0.55 8.40 7.87 1fi9A4 ALA 15 HA -0.22 0.05 0.48 -0.75 4.34 3.89 1fi9A4 ALA 15 HB3 -0.10 -0.02 0.09 -0.04 1.41 1.34 1fi9A4 GLN 16 H -0.08 0.44 0.41 -0.55 8.47 8.70 1fi9A4 GLN 16 HA -0.03 0.05 0.40 -0.75 4.36 4.03 1fi9A4 GLN 16 HB2 -0.03 -0.02 0.20 -0.04 2.15 2.26 1fi9A4 GLN 16 HB3 -0.03 -0.03 0.13 -0.04 2.02 2.04 1fi9A4 GLN 16 HG2 -0.04 0.01 0.08 -0.04 2.40 2.42 1fi9A4 GLN 16 HG3 -0.04 0.14 0.05 -0.04 2.39 2.49 1fi9A4 GLN 16 HE21 -0.02 0.04 0.02 -0.04 6.97 6.97 1fi9A4 GLN 16 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.62 1fi9A4 CYS 17 H -0.05 0.58 -0.54 -0.55 8.50 7.94 1fi9A4 CYS 17 HA -0.13 -0.05 0.65 -0.75 4.58 4.29 1fi9A4 CYS 17 HB2 -0.10 0.14 -0.34 -0.04 2.97 2.64 1fi9A4 CYS 17 HB3 -0.23 -0.05 -0.17 -0.04 2.97 2.48 1fi9A4 HIS 18 H 0.03 0.30 -0.05 -0.55 8.41 8.14 1fi9A4 HIS 18 HA 0.03 0.20 0.66 -0.75 4.63 4.76 1fi9A4 HIS 18 HB2 0.14 -0.02 -0.01 -0.04 3.26 3.33 1fi9A4 HIS 18 HB3 0.29 -0.14 0.01 -0.04 3.20 3.31 1fi9A4 HIS 18 HD2 -0.03 -0.02 -0.14 -0.04 6.97 6.74 1fi9A4 HIS 18 HE1 -0.16 -0.01 -0.04 -0.04 7.75 7.49 1fi9A4 THR 19 H 0.19 0.01 0.17 -0.55 8.28 8.11 1fi9A4 THR 19 HA 0.26 0.27 0.80 -0.75 4.39 4.97 1fi9A4 THR 19 HB 0.04 -0.08 0.10 -0.04 4.32 4.34 1fi9A4 THR 19 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12 1fi9A4 VAL 20 H 0.05 -0.17 0.14 -0.55 8.24 7.71 1fi9A4 VAL 20 HA -0.14 0.06 0.01 -0.75 4.13 3.31 1fi9A4 VAL 20 HB -0.46 0.01 0.04 -0.04 2.12 1.67 1fi9A4 VAL 20 HG13 -0.68 -0.02 -0.06 -0.04 0.97 0.17 1fi9A4 VAL 20 HG23 -0.65 0.01 -0.18 -0.04 0.95 0.08 1fi9A4 GLU 21 H -0.07 -0.05 -0.33 -0.55 8.60 7.61 1fi9A4 GLU 21 HA -0.14 0.40 0.80 -0.75 4.29 4.60 1fi9A4 GLU 21 HB2 -0.04 0.22 -0.32 -0.04 2.09 1.92 1fi9A4 GLU 21 HB3 -0.08 -0.18 -0.20 -0.04 1.99 1.49 1fi9A4 GLU 21 HG2 -0.09 -0.12 0.09 -0.04 2.34 2.18 1fi9A4 GLU 21 HG3 -0.05 0.18 0.02 -0.04 2.34 2.45 1fi9A4 LYS 22 H -0.31 0.31 0.12 -0.55 8.42 7.98 1fi9A4 LYS 22 HA -0.89 0.13 0.39 -0.75 4.32 3.20 1fi9A4 LYS 22 HB2 -0.18 0.03 0.12 -0.04 1.87 1.79 1fi9A4 LYS 22 HB3 -0.34 0.09 0.12 -0.04 1.79 1.63 1fi9A4 LYS 22 HG2 -0.09 0.07 0.06 -0.04 1.46 1.46 1fi9A4 LYS 22 HG3 -0.13 -0.12 0.01 -0.04 1.46 1.17 1fi9A4 LYS 22 HD2 -0.06 -0.02 -0.12 -0.04 1.69 1.45 1fi9A4 LYS 22 HD3 -0.07 0.01 -0.09 -0.04 1.68 1.50 1fi9A4 LYS 22 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1fi9A4 LYS 22 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 1fi9A4 GLY 23 H -0.15 0.01 -0.47 -0.55 8.43 7.27 1fi9A4 GLY 23 HA2 -0.09 0.21 0.64 -0.51 4.01 4.26 1fi9A4 GLY 23 HA3 -0.07 -0.01 0.24 -0.51 4.01 3.66 1fi9A4 GLY 24 H -0.13 0.41 -0.38 -0.55 8.43 7.78 1fi9A4 GLY 24 HA2 -0.03 -0.01 0.38 -0.51 4.01 3.83 1fi9A4 GLY 24 HA3 -0.04 -0.10 0.31 -0.51 4.01 3.67 1fi9A4 LYS 25 H -0.05 0.09 0.19 -0.55 8.42 8.10 1fi9A4 LYS 25 HA -0.23 0.08 0.49 -0.75 4.32 3.91 1fi9A4 LYS 25 HB2 -0.04 -0.03 -0.01 -0.04 1.87 1.74 1fi9A4 LYS 25 HB3 -0.12 0.07 0.02 -0.04 1.79 1.71 1fi9A4 LYS 25 HG2 -0.11 0.03 -0.01 -0.04 1.46 1.33 1fi9A4 LYS 25 HG3 -0.06 0.04 0.10 -0.04 1.46 1.51 1fi9A4 LYS 25 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1fi9A4 LYS 25 HD3 -0.05 0.01 0.01 -0.04 1.68 1.60 1fi9A4 LYS 25 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1fi9A4 LYS 25 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 1fi9A4 HIS 26 H -0.62 0.12 0.14 -0.55 8.41 7.50 1fi9A4 HIS 26 HA -0.02 0.10 0.54 -0.75 4.63 4.50 1fi9A4 HIS 26 HB2 0.05 0.04 -0.06 -0.04 3.26 3.25 1fi9A4 HIS 26 HB3 0.04 0.04 0.08 -0.04 3.20 3.32 1fi9A4 HIS 26 HD2 0.04 0.09 0.06 -0.04 6.97 7.12 1fi9A4 HIS 26 HE1 0.01 -0.01 0.04 -0.04 7.75 7.74 1fi9A4 LYS 27 H 0.03 0.21 0.04 -0.55 8.42 8.15 1fi9A4 LYS 27 HA 0.06 0.15 0.62 -0.75 4.32 4.40 1fi9A4 LYS 27 HB2 -0.02 -0.04 0.03 -0.04 1.87 1.80 1fi9A4 LYS 27 HB3 -0.01 0.04 0.01 -0.04 1.79 1.80 1fi9A4 LYS 27 HG2 0.04 0.03 0.03 -0.04 1.46 1.51 1fi9A4 LYS 27 HG3 0.03 0.00 -0.54 -0.04 1.46 0.91 1fi9A4 LYS 27 HD2 0.00 -0.04 -0.14 -0.04 1.69 1.48 1fi9A4 LYS 27 HD3 -0.01 0.02 -0.17 -0.04 1.68 1.47 1fi9A4 LYS 27 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1fi9A4 LYS 27 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 1fi9A4 THR 28 H -0.07 0.10 0.24 -0.55 8.28 8.00 1fi9A4 THR 28 HA -0.01 0.16 0.84 -0.75 4.39 4.62 1fi9A4 THR 28 HB -0.12 -0.01 0.20 -0.04 4.32 4.35 1fi9A4 THR 28 HG23 -0.08 -0.00 -0.06 -0.04 1.22 1.04 1fi9A4 GLY 29 H -0.24 0.17 0.31 -0.55 8.43 8.11 1fi9A4 GLY 29 HA2 -0.57 0.17 0.85 -0.51 4.01 3.94 1fi9A4 GLY 29 HA3 -0.52 0.03 0.35 -0.51 4.01 3.36 1fi9A4 PRO 30 HA -0.09 0.14 0.62 -0.51 4.44 4.60 1fi9A4 PRO 30 HB2 -0.05 0.15 -0.04 -0.04 2.28 2.29 1fi9A4 PRO 30 HB3 -0.07 0.01 0.03 -0.04 2.02 1.96 1fi9A4 PRO 30 HG2 -0.17 0.02 -0.03 -0.04 2.03 1.81 1fi9A4 PRO 30 HG3 -0.32 0.03 0.03 -0.04 2.03 1.72 1fi9A4 PRO 30 HD2 -0.42 0.07 0.19 -0.04 3.68 3.48 1fi9A4 PRO 30 HD3 -1.36 0.18 0.14 -0.04 3.65 2.58 1fi9A4 ASN 31 H -0.00 0.21 0.10 -0.55 8.53 8.29 1fi9A4 ASN 31 HA 0.08 -0.23 0.69 -0.75 4.76 4.55 1fi9A4 ASN 31 HB2 -0.01 -0.13 0.12 -0.04 2.88 2.81 1fi9A4 ASN 31 HB3 -0.01 0.13 0.09 -0.04 2.79 2.96 1fi9A4 ASN 31 HD21 -0.11 0.39 0.09 -0.04 7.03 7.36 1fi9A4 ASN 31 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 1fi9A4 LEU 32 H 0.04 -0.04 0.20 -0.55 8.37 8.03 1fi9A4 LEU 32 HA -0.19 0.16 0.36 -0.75 4.35 3.92 1fi9A4 LEU 32 HB2 -0.22 -0.12 0.18 -0.04 1.64 1.44 1fi9A4 LEU 32 HB3 -0.37 -0.00 0.20 -0.04 1.64 1.42 1fi9A4 LEU 32 HG -0.42 0.10 -0.02 -0.04 1.64 1.26 1fi9A4 LEU 32 HD13 -0.78 -0.01 -0.02 -0.04 0.93 0.08 1fi9A4 LEU 32 HD23 -0.54 0.00 -0.04 -0.04 0.89 0.27 1fi9A4 HIS 33 H -0.00 0.76 -0.14 -0.55 8.41 8.48 1fi9A4 HIS 33 HA -0.15 0.20 0.72 -0.75 4.63 4.64 1fi9A4 HIS 33 HB2 -0.08 -0.15 -0.36 -0.04 3.26 2.63 1fi9A4 HIS 33 HB3 -0.06 0.04 -0.01 -0.04 3.20 3.12 1fi9A4 HIS 33 HD2 -0.03 -0.02 -0.09 -0.04 6.97 6.78 1fi9A4 HIS 33 HE1 -0.05 0.04 -0.01 -0.04 7.75 7.69 1fi9A4 GLY 34 H -0.35 0.80 0.20 -0.55 8.43 8.54 1fi9A4 GLY 34 HA2 -0.20 0.10 0.19 -0.51 4.01 3.60 1fi9A4 GLY 34 HA3 -0.21 0.08 0.46 -0.51 4.01 3.83 1fi9A4 LEU 35 H -0.27 0.09 -0.49 -0.55 8.37 7.16 1fi9A4 LEU 35 HA -0.20 0.11 0.22 -0.75 4.35 3.72 1fi9A4 LEU 35 HB2 -0.48 -0.02 -0.12 -0.04 1.64 0.98 1fi9A4 LEU 35 HB3 -0.74 -0.05 0.00 -0.04 1.64 0.81 1fi9A4 LEU 35 HG -0.58 -0.02 -0.37 -0.04 1.64 0.63 1fi9A4 LEU 35 HD13 -1.09 -0.00 -0.10 -0.04 0.93 -0.31 1fi9A4 LEU 35 HD23 -0.92 -0.00 -0.11 -0.04 0.89 -0.18 1fi9A4 PHE 36 H -0.33 0.06 -0.17 -0.55 8.34 7.35 1fi9A4 PHE 36 HA 0.07 0.19 0.51 -0.75 4.62 4.64 1fi9A4 PHE 36 HB2 -0.04 0.04 0.09 -0.04 3.15 3.20 1fi9A4 PHE 36 HB3 0.00 0.01 0.03 -0.04 3.06 3.05 1fi9A4 PHE 36 HD2 0.01 0.09 -0.29 -0.04 7.28 7.04 1fi9A4 PHE 36 HE2 -0.01 -0.14 -0.37 -0.04 7.38 6.82 1fi9A4 PHE 36 HZ -0.03 -0.07 -0.06 -0.04 7.32 7.12 1fi9A4 GLY 37 H 0.20 0.17 0.37 -0.55 8.43 8.63 1fi9A4 GLY 37 HA2 0.07 -0.08 0.30 -0.51 4.01 3.79 1fi9A4 GLY 37 HA3 0.06 0.14 0.77 -0.51 4.01 4.47 1fi9A4 ARG 38 H 0.15 0.21 0.30 -0.55 8.46 8.56 1fi9A4 ARG 38 HA 0.06 0.01 0.57 -0.75 4.34 4.23 1fi9A4 ARG 38 HB2 0.04 0.10 -0.13 -0.04 1.90 1.87 1fi9A4 ARG 38 HB3 0.09 0.12 0.04 -0.04 1.80 2.01 1fi9A4 ARG 38 HG2 0.09 0.24 0.01 -0.04 1.67 1.97 1fi9A4 ARG 38 HG3 0.05 -0.15 0.15 -0.04 1.67 1.68 1fi9A4 ARG 38 HD2 0.02 0.05 -0.02 -0.04 3.22 3.23 1fi9A4 ARG 38 HD3 0.04 0.12 0.03 -0.04 3.22 3.36 1fi9A4 LYS 39 H 0.05 0.13 0.15 -0.55 8.42 8.19 1fi9A4 LYS 39 HA -0.07 0.04 0.87 -0.75 4.32 4.40 1fi9A4 LYS 39 HB2 0.01 -0.00 0.09 -0.04 1.87 1.93 1fi9A4 LYS 39 HB3 -0.03 0.06 0.07 -0.04 1.79 1.84 1fi9A4 LYS 39 HG2 -0.08 -0.00 -0.23 -0.04 1.46 1.11 1fi9A4 LYS 39 HG3 -0.02 -0.08 -0.06 -0.04 1.46 1.26 1fi9A4 LYS 39 HD2 -0.03 0.05 -0.08 -0.04 1.69 1.59 1fi9A4 LYS 39 HD3 -0.04 -0.02 -0.12 -0.04 1.68 1.46 1fi9A4 LYS 39 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1fi9A4 LYS 39 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1fi9A4 THR 40 H -0.17 0.56 0.27 -0.55 8.28 8.39 1fi9A4 THR 40 HA 0.33 0.07 0.41 -0.75 4.39 4.44 1fi9A4 THR 40 HB 0.06 -0.00 0.17 -0.04 4.32 4.51 1fi9A4 THR 40 HG23 -0.85 -0.05 -0.08 -0.04 1.22 0.20 1fi9A4 GLY 41 H 0.16 0.08 -0.04 -0.55 8.43 8.08 1fi9A4 GLY 41 HA2 0.10 -0.11 0.23 -0.51 4.01 3.73 1fi9A4 GLY 41 HA3 0.12 0.03 0.34 -0.51 4.01 3.99 1fi9A4 GLN 42 H 0.07 0.05 -0.40 -0.55 8.47 7.64 1fi9A4 GLN 42 HA -0.02 0.13 0.65 -0.75 4.36 4.37 1fi9A4 GLN 42 HB2 0.07 0.20 -0.08 -0.04 2.15 2.31 1fi9A4 GLN 42 HB3 0.05 -0.01 0.08 -0.04 2.02 2.09 1fi9A4 GLN 42 HG2 0.08 0.13 -0.52 -0.04 2.40 2.05 1fi9A4 GLN 42 HG3 0.06 -0.08 -0.11 -0.04 2.39 2.21 1fi9A4 GLN 42 HE21 0.05 -0.03 -0.00 -0.04 6.97 6.95 1fi9A4 GLN 42 HE22 0.07 -0.03 0.01 -0.04 7.69 7.70 1fi9A4 ALA 43 H -0.22 0.07 -0.10 -0.55 8.40 7.61 1fi9A4 ALA 43 HA 0.02 0.10 0.48 -0.75 4.34 4.19 1fi9A4 ALA 43 HB3 0.09 -0.02 -0.01 -0.04 1.41 1.43 1fi9A4 PRO 44 HA 0.03 0.16 0.48 -0.51 4.44 4.60 1fi9A4 PRO 44 HB2 0.05 0.03 0.02 -0.04 2.28 2.33 1fi9A4 PRO 44 HB3 0.04 0.10 0.09 -0.04 2.02 2.21 1fi9A4 PRO 44 HG2 0.05 -0.10 0.12 -0.04 2.03 2.06 1fi9A4 PRO 44 HG3 0.03 0.17 0.12 -0.04 2.03 2.31 1fi9A4 PRO 44 HD2 0.05 -0.00 0.18 -0.04 3.68 3.86 1fi9A4 PRO 44 HD3 0.01 0.25 0.20 -0.04 3.65 4.08 1fi9A4 GLY 45 H 0.09 0.11 -0.07 -0.55 8.43 8.01 1fi9A4 GLY 45 HA2 0.08 0.17 0.56 -0.51 4.01 4.31 1fi9A4 GLY 45 HA3 0.09 0.01 0.34 -0.51 4.01 3.94 1fi9A4 PHE 46 H 0.10 0.40 -0.15 -0.55 8.34 8.15 1fi9A4 PHE 46 HA 0.01 0.12 0.49 -0.75 4.62 4.49 1fi9A4 PHE 46 HB2 0.01 0.04 -0.03 -0.04 3.15 3.14 1fi9A4 PHE 46 HB3 -0.03 -0.10 -0.01 -0.04 3.06 2.88 1fi9A4 PHE 46 HD2 -0.03 -0.05 -0.04 -0.04 7.28 7.11 1fi9A4 PHE 46 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.28 1fi9A4 PHE 46 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.22 1fi9A4 THR 47 H -0.73 0.11 0.07 -0.55 8.28 7.19 1fi9A4 THR 47 HA -0.11 0.09 0.46 -0.75 4.39 4.08 1fi9A4 THR 47 HB -0.22 0.00 0.11 -0.04 4.32 4.18 1fi9A4 THR 47 HG23 -0.56 0.05 -0.03 -0.04 1.22 0.64 1fi9A4 TYR 48 H 0.11 0.10 0.16 -0.55 8.29 8.11 1fi9A4 TYR 48 HA -0.02 0.12 0.71 -0.75 4.56 4.62 1fi9A4 TYR 48 HB2 -0.04 0.01 0.10 -0.04 3.06 3.08 1fi9A4 TYR 48 HB3 0.00 -0.07 0.09 -0.04 2.98 2.96 1fi9A4 TYR 48 HD2 -0.01 -0.09 0.04 -0.04 7.15 7.04 1fi9A4 TYR 48 HE2 0.02 0.11 0.03 -0.04 6.85 6.96 1fi9A4 THR 49 H 0.17 0.14 0.21 -0.55 8.28 8.26 1fi9A4 THR 49 HA 0.07 0.17 0.67 -0.75 4.39 4.55 1fi9A4 THR 49 HB 0.19 -0.14 0.08 -0.04 4.32 4.42 1fi9A4 THR 49 HG23 0.12 0.03 -0.07 -0.04 1.22 1.25 1fi9A4 ASP 50 H 0.07 0.27 0.09 -0.55 8.40 8.28 1fi9A4 ASP 50 HA 0.07 0.02 0.40 -0.75 4.63 4.36 1fi9A4 ASP 50 HB2 0.05 0.06 0.20 -0.04 2.71 2.98 1fi9A4 ASP 50 HB3 0.04 0.07 0.18 -0.04 2.70 2.95 1fi9A4 ALA 51 H 0.11 0.38 0.41 -0.55 8.40 8.75 1fi9A4 ALA 51 HA 0.09 0.13 0.44 -0.75 4.34 4.26 1fi9A4 ALA 51 HB3 0.13 0.09 -0.17 -0.04 1.41 1.41 1fi9A4 ASN 52 H 0.15 0.34 0.20 -0.55 8.53 8.67 1fi9A4 ASN 52 HA 0.18 0.15 0.43 -0.75 4.76 4.77 1fi9A4 ASN 52 HB2 0.20 0.10 0.21 -0.04 2.88 3.34 1fi9A4 ASN 52 HB3 0.16 -0.02 0.25 -0.04 2.79 3.14 1fi9A4 ASN 52 HD21 0.25 0.06 0.02 -0.04 7.03 7.32 1fi9A4 ASN 52 HD22 0.31 0.04 0.01 -0.04 7.74 8.06 1fi9A4 LYS 53 H 0.13 0.20 0.17 -0.55 8.42 8.37 1fi9A4 LYS 53 HA 0.08 0.12 0.42 -0.75 4.32 4.19 1fi9A4 LYS 53 HB2 0.17 -0.05 0.18 -0.04 1.87 2.12 1fi9A4 LYS 53 HB3 0.09 0.05 -0.06 -0.04 1.79 1.83 1fi9A4 LYS 53 HG2 0.16 0.12 0.15 -0.04 1.46 1.84 1fi9A4 LYS 53 HG3 0.15 0.01 0.05 -0.04 1.46 1.63 1fi9A4 LYS 53 HD2 0.05 -0.03 0.04 -0.04 1.69 1.72 1fi9A4 LYS 53 HD3 0.07 0.07 0.02 -0.04 1.68 1.81 1fi9A4 LYS 53 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.91 1fi9A4 LYS 53 HE3 0.03 0.01 -0.13 -0.04 2.99 2.86 1fi9A4 ASN 54 H 0.08 -0.10 -0.44 -0.55 8.53 7.51 1fi9A4 ASN 54 HA 0.03 0.06 0.22 -0.75 4.76 4.32 1fi9A4 ASN 54 HB2 0.06 -0.16 -0.14 -0.04 2.88 2.60 1fi9A4 ASN 54 HB3 0.06 0.16 -0.09 -0.04 2.79 2.88 1fi9A4 ASN 54 HD21 0.03 -0.09 -0.06 -0.04 7.03 6.87 1fi9A4 ASN 54 HD22 0.02 0.01 -0.03 -0.04 7.74 7.71 1fi9A4 LYS 55 H 0.04 0.19 -0.70 -0.55 8.42 7.39 1fi9A4 LYS 55 HA -0.01 0.08 0.41 -0.75 4.32 4.05 1fi9A4 LYS 55 HB2 0.02 0.15 0.16 -0.04 1.87 2.15 1fi9A4 LYS 55 HB3 -0.13 -0.15 0.13 -0.04 1.79 1.60 1fi9A4 LYS 55 HG2 -0.12 -0.04 -0.06 -0.04 1.46 1.20 1fi9A4 LYS 55 HG3 0.06 0.05 -0.02 -0.04 1.46 1.50 1fi9A4 LYS 55 HD2 -0.62 -0.06 -0.05 -0.04 1.69 0.92 1fi9A4 LYS 55 HD3 -0.30 -0.05 -0.06 -0.04 1.68 1.22 1fi9A4 LYS 55 HE2 -0.61 -0.05 -0.05 -0.04 2.99 2.25 1fi9A4 LYS 55 HE3 0.14 0.03 -0.05 -0.04 2.99 3.06 1fi9A4 GLY 56 H -0.05 0.15 -0.01 -0.55 8.43 7.98 1fi9A4 GLY 56 HA2 -0.05 0.02 0.29 -0.51 4.01 3.76 1fi9A4 GLY 56 HA3 -0.04 0.10 0.31 -0.51 4.01 3.87 1fi9A4 ILE 57 H -0.24 -0.01 -0.06 -0.55 8.25 7.38 1fi9A4 ILE 57 HA -0.16 0.21 0.77 -0.75 4.18 4.25 1fi9A4 ILE 57 HB -0.25 -0.12 0.16 -0.04 1.89 1.63 1fi9A4 ILE 57 HG12 -0.28 0.03 -0.07 -0.04 1.49 1.13 1fi9A4 ILE 57 HG13 -0.43 -0.08 -0.13 -0.04 1.21 0.52 1fi9A4 ILE 57 HG23 -0.11 0.09 -0.17 -0.04 0.93 0.70 1fi9A4 ILE 57 HD13 -1.15 -0.02 -0.24 -0.04 0.88 -0.57 1fi9A4 THR 58 H -0.26 0.16 0.18 -0.55 8.28 7.80 1fi9A4 THR 58 HA -0.26 0.27 0.89 -0.75 4.39 4.54 1fi9A4 THR 58 HB -0.08 0.04 -0.06 -0.04 4.32 4.18 1fi9A4 THR 58 HG23 -0.05 -0.03 -0.15 -0.04 1.22 0.96 1fi9A4 TRP 59 H 0.13 0.47 0.21 -0.55 7.97 8.23 1fi9A4 TRP 59 HA 0.05 -0.05 0.74 -0.75 4.62 4.60 1fi9A4 TRP 59 HB2 0.02 0.31 0.02 -0.04 3.23 3.54 1fi9A4 TRP 59 HB3 0.02 -0.06 -0.13 -0.04 3.23 3.03 1fi9A4 TRP 59 HD1 -0.05 0.37 -0.09 -0.04 7.22 7.41 1fi9A4 TRP 59 HE1 -0.07 -0.02 -0.16 -0.04 10.20 9.90 1fi9A4 TRP 59 HE3 -0.06 -0.14 -0.08 -0.04 7.59 7.26 1fi9A4 TRP 59 HZ2 -0.23 -0.02 -0.05 -0.04 7.44 7.10 1fi9A4 TRP 59 HZ3 -0.46 -0.03 -0.15 -0.04 7.13 6.45 1fi9A4 TRP 59 HH2 -1.69 0.03 -0.08 -0.04 7.19 5.42 1fi9A4 LYS 60 H 0.33 -0.06 0.02 -0.55 8.42 8.16 1fi9A4 LYS 60 HA 0.05 0.23 0.65 -0.75 4.32 4.49 1fi9A4 LYS 60 HB2 0.05 -0.22 0.07 -0.04 1.87 1.73 1fi9A4 LYS 60 HB3 -0.04 0.07 0.01 -0.04 1.79 1.80 1fi9A4 LYS 60 HG2 0.08 -0.01 -0.61 -0.04 1.46 0.89 1fi9A4 LYS 60 HG3 0.02 0.01 -0.11 -0.04 1.46 1.34 1fi9A4 LYS 60 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1fi9A4 LYS 60 HD3 0.04 0.07 0.16 -0.04 1.68 1.91 1fi9A4 LYS 60 HE2 0.07 -0.00 0.01 -0.04 2.99 3.03 1fi9A4 LYS 60 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 1fi9A4 GLU 61 H 0.09 -0.05 0.13 -0.55 8.60 8.23 1fi9A4 GLU 61 HA 0.13 0.12 0.35 -0.75 4.29 4.13 1fi9A4 GLU 61 HB2 0.01 0.03 0.06 -0.04 2.09 2.14 1fi9A4 GLU 61 HB3 -0.10 0.29 0.12 -0.04 1.99 2.26 1fi9A4 GLU 61 HG2 -0.04 -0.12 -0.12 -0.04 2.34 2.02 1fi9A4 GLU 61 HG3 -0.00 0.01 -0.07 -0.04 2.34 2.24 1fi9A4 GLU 62 H 0.04 0.17 0.15 -0.55 8.60 8.41 1fi9A4 GLU 62 HA 0.05 0.15 0.27 -0.75 4.29 4.01 1fi9A4 GLU 62 HB2 0.02 0.03 0.17 -0.04 2.09 2.27 1fi9A4 GLU 62 HB3 0.04 -0.01 0.17 -0.04 1.99 2.14 1fi9A4 GLU 62 HG2 0.03 0.02 0.04 -0.04 2.34 2.39 1fi9A4 GLU 62 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 1fi9A4 THR 63 H 0.06 0.11 0.07 -0.55 8.28 7.97 1fi9A4 THR 63 HA 0.10 0.14 0.43 -0.75 4.39 4.31 1fi9A4 THR 63 HB -0.06 0.01 0.15 -0.04 4.32 4.38 1fi9A4 THR 63 HG23 -0.18 0.02 -0.09 -0.04 1.22 0.92 1fi9A4 LEU 64 H 0.20 -0.08 -0.38 -0.55 8.37 7.56 1fi9A4 LEU 64 HA 0.40 0.07 0.24 -0.75 4.35 4.30 1fi9A4 LEU 64 HB2 0.41 -0.21 -0.06 -0.04 1.64 1.75 1fi9A4 LEU 64 HB3 0.25 0.13 -0.08 -0.04 1.64 1.90 1fi9A4 LEU 64 HG 0.26 0.01 -0.06 -0.04 1.64 1.82 1fi9A4 LEU 64 HD13 0.18 -0.00 -0.15 -0.04 0.93 0.91 1fi9A4 LEU 64 HD23 0.11 0.01 -0.11 -0.04 0.89 0.86 1fi9A4 MET 65 H 0.12 0.65 -0.20 -0.55 8.47 8.50 1fi9A4 MET 65 HA 0.09 -0.03 0.30 -0.75 4.52 4.13 1fi9A4 MET 65 HB2 0.07 0.23 0.18 -0.04 2.15 2.59 1fi9A4 MET 65 HB3 0.07 -0.03 -0.03 -0.04 2.03 1.99 1fi9A4 MET 65 HG2 0.07 -0.06 -0.01 -0.04 2.63 2.59 1fi9A4 MET 65 HG3 0.06 0.02 -0.10 -0.04 2.56 2.50 1fi9A4 MET 65 HE3 0.03 -0.01 -0.06 -0.04 2.10 2.02 1fi9A4 GLU 66 H 0.05 0.34 -0.29 -0.55 8.60 8.16 1fi9A4 GLU 66 HA 0.06 0.06 0.44 -0.75 4.29 4.10 1fi9A4 GLU 66 HB2 0.03 0.07 0.15 -0.04 2.09 2.30 1fi9A4 GLU 66 HB3 0.07 0.03 -0.07 -0.04 1.99 1.98 1fi9A4 GLU 66 HG2 0.11 -0.03 -0.05 -0.04 2.34 2.34 1fi9A4 GLU 66 HG3 0.16 -0.01 -0.00 -0.04 2.34 2.44 1fi9A4 TYR 67 H -0.06 0.59 -0.03 -0.55 8.29 8.24 1fi9A4 TYR 67 HA -0.27 0.04 0.16 -0.75 4.56 3.74 1fi9A4 TYR 67 HB2 -0.06 0.02 -0.01 -0.04 3.06 2.97 1fi9A4 TYR 67 HB3 0.08 0.04 0.07 -0.04 2.98 3.13 1fi9A4 TYR 67 HD2 -0.08 -0.01 -0.06 -0.04 7.15 6.97 1fi9A4 TYR 67 HE2 0.05 0.00 -0.03 -0.04 6.85 6.83 1fi9A4 LEU 68 H 0.11 0.65 -0.27 -0.55 8.37 8.31 1fi9A4 LEU 68 HA -0.06 0.04 0.51 -0.75 4.35 4.09 1fi9A4 LEU 68 HB2 0.08 0.06 0.05 -0.04 1.64 1.80 1fi9A4 LEU 68 HB3 0.10 -0.09 -0.01 -0.04 1.64 1.60 1fi9A4 LEU 68 HG 0.12 0.22 -0.03 -0.04 1.64 1.90 1fi9A4 LEU 68 HD13 0.10 -0.03 -0.07 -0.04 0.93 0.89 1fi9A4 LEU 68 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.75 1fi9A4 GLU 69 H 0.05 0.43 -0.12 -0.55 8.60 8.41 1fi9A4 GLU 69 HA 0.08 -0.01 0.78 -0.75 4.29 4.38 1fi9A4 GLU 69 HB2 0.06 0.12 0.15 -0.04 2.09 2.39 1fi9A4 GLU 69 HB3 0.06 -0.00 0.16 -0.04 1.99 2.16 1fi9A4 GLU 69 HG2 0.06 0.07 0.06 -0.04 2.34 2.50 1fi9A4 GLU 69 HG3 0.06 -0.17 -0.05 -0.04 2.34 2.14 1fi9A4 ASN 70 H -0.02 0.20 -0.79 -0.55 8.53 7.38 1fi9A4 ASN 70 HA 0.04 0.08 0.43 -0.75 4.76 4.55 1fi9A4 ASN 70 HB2 0.08 0.02 -0.45 -0.04 2.88 2.50 1fi9A4 ASN 70 HB3 0.17 -0.20 0.01 -0.04 2.79 2.72 1fi9A4 ASN 70 HD21 0.13 -0.10 -0.07 -0.04 7.03 6.95 1fi9A4 ASN 70 HD22 0.08 -0.04 -0.01 -0.04 7.74 7.74 1fi9A4 PRO 71 HA -0.28 0.12 0.46 -0.51 4.44 4.24 1fi9A4 PRO 71 HB2 -0.22 -0.20 0.09 -0.04 2.28 1.91 1fi9A4 PRO 71 HB3 -0.37 0.13 0.16 -0.04 2.02 1.90 1fi9A4 PRO 71 HG2 -0.13 -0.02 0.07 -0.04 2.03 1.91 1fi9A4 PRO 71 HG3 -0.25 0.09 0.03 -0.04 2.03 1.86 1fi9A4 PRO 71 HD2 -0.03 0.26 0.11 -0.04 3.68 3.98 1fi9A4 PRO 71 HD3 -0.09 0.28 0.08 -0.04 3.65 3.88 1fi9A4 LYS 72 H -0.02 0.28 -0.22 -0.55 8.42 7.90 1fi9A4 LYS 72 HA 0.03 0.08 0.60 -0.75 4.32 4.28 1fi9A4 LYS 72 HB2 0.02 0.03 0.12 -0.04 1.87 2.00 1fi9A4 LYS 72 HB3 -0.01 -0.07 0.05 -0.04 1.79 1.72 1fi9A4 LYS 72 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 1fi9A4 LYS 72 HG3 0.01 0.02 0.04 -0.04 1.46 1.48 1fi9A4 LYS 72 HD2 -0.04 -0.14 -0.00 -0.04 1.69 1.47 1fi9A4 LYS 72 HD3 -0.01 0.06 -0.01 -0.04 1.68 1.68 1fi9A4 LYS 72 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1fi9A4 LYS 72 HE3 -0.01 0.28 -0.13 -0.04 2.99 3.09 1fi9A4 LYS 73 H 0.13 0.21 -0.64 -0.55 8.42 7.57 1fi9A4 LYS 73 HA 0.08 0.16 0.62 -0.75 4.32 4.43 1fi9A4 LYS 73 HB2 0.12 -0.01 -0.28 -0.04 1.87 1.65 1fi9A4 LYS 73 HB3 0.29 0.05 -0.00 -0.04 1.79 2.09 1fi9A4 LYS 73 HG2 0.14 -0.04 -0.09 -0.04 1.46 1.43 1fi9A4 LYS 73 HG3 0.07 0.00 0.00 -0.04 1.46 1.50 1fi9A4 LYS 73 HD2 0.07 0.06 -0.01 -0.04 1.69 1.76 1fi9A4 LYS 73 HD3 0.09 0.01 -0.03 -0.04 1.68 1.71 1fi9A4 LYS 73 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.96 1fi9A4 LYS 73 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1fi9A4 TYR 74 H 0.45 0.26 0.05 -0.55 8.29 8.50 1fi9A4 TYR 74 HA 0.07 0.08 0.39 -0.75 4.56 4.34 1fi9A4 TYR 74 HB2 0.27 0.02 0.15 -0.04 3.06 3.45 1fi9A4 TYR 74 HB3 0.13 0.02 -0.04 -0.04 2.98 3.06 1fi9A4 TYR 74 HD2 0.06 0.01 -0.03 -0.04 7.15 7.15 1fi9A4 TYR 74 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.78 1fi9A4 ILE 75 H 0.26 0.13 -0.12 -0.55 8.25 7.96 1fi9A4 ILE 75 HA 0.10 0.26 0.69 -0.75 4.18 4.48 1fi9A4 ILE 75 HB 0.14 -0.04 -0.02 -0.04 1.89 1.93 1fi9A4 ILE 75 HG12 0.36 -0.03 -0.11 -0.04 1.49 1.67 1fi9A4 ILE 75 HG13 0.30 0.02 0.13 -0.04 1.21 1.62 1fi9A4 ILE 75 HG23 0.12 0.07 -0.15 -0.04 0.93 0.93 1fi9A4 ILE 75 HD13 0.32 0.03 -0.12 -0.04 0.88 1.07 1fi9A4 PRO 76 HA 0.05 0.01 0.38 -0.51 4.44 4.36 1fi9A4 PRO 76 HB2 0.03 0.02 0.12 -0.04 2.28 2.41 1fi9A4 PRO 76 HB3 0.04 0.07 -0.07 -0.04 2.02 2.02 1fi9A4 PRO 76 HG2 0.03 0.02 0.05 -0.04 2.03 2.08 1fi9A4 PRO 76 HG3 0.03 0.08 -0.02 -0.04 2.03 2.08 1fi9A4 PRO 76 HD2 0.05 0.13 0.02 -0.04 3.68 3.84 1fi9A4 PRO 76 HD3 0.06 0.29 -0.32 -0.04 3.65 3.64 1fi9A4 GLY 77 H 0.06 0.54 0.10 -0.55 8.43 8.58 1fi9A4 GLY 77 HA2 0.03 0.02 0.23 -0.51 4.01 3.78 1fi9A4 GLY 77 HA3 0.04 0.12 0.45 -0.51 4.01 4.12 1fi9A4 THR 78 H 0.04 -0.02 0.17 -0.55 8.28 7.92 1fi9A4 THR 78 HA 0.08 0.18 0.84 -0.75 4.39 4.74 1fi9A4 THR 78 HB 0.13 0.07 -0.06 -0.04 4.32 4.42 1fi9A4 THR 78 HG23 0.02 -0.00 0.10 -0.04 1.22 1.29 1fi9A4 LYS 79 H -0.00 -0.07 0.13 -0.55 8.42 7.92 1fi9A4 LYS 79 HA -0.01 0.10 0.24 -0.75 4.32 3.90 1fi9A4 LYS 79 HB2 -0.06 0.03 -0.02 -0.04 1.87 1.78 1fi9A4 LYS 79 HB3 -0.02 0.21 0.24 -0.04 1.79 2.18 1fi9A4 LYS 79 HG2 -0.11 -0.18 -0.10 -0.04 1.46 1.03 1fi9A4 LYS 79 HG3 -0.11 0.03 -0.13 -0.04 1.46 1.20 1fi9A4 LYS 79 HD2 -0.01 -0.12 -0.41 -0.04 1.69 1.11 1fi9A4 LYS 79 HD3 -0.09 -0.01 -0.12 -0.04 1.68 1.42 1fi9A4 LYS 79 HE2 -0.05 -0.05 -0.08 -0.04 2.99 2.78 1fi9A4 LYS 79 HE3 -0.07 0.00 -0.07 -0.04 2.99 2.82 1fi9A4 MET 80 H -0.07 0.01 0.09 -0.55 8.47 7.95 1fi9A4 MET 80 HA -0.09 -0.04 0.31 -0.75 4.52 3.96 1fi9A4 MET 80 HB2 -0.02 -0.11 -0.02 -0.04 2.15 1.96 1fi9A4 MET 80 HB3 -0.02 0.16 -0.02 -0.04 2.03 2.11 1fi9A4 MET 80 HG2 -0.04 0.17 -0.07 -0.04 2.63 2.65 1fi9A4 MET 80 HG3 -0.01 -0.04 0.01 -0.04 2.56 2.48 1fi9A4 MET 80 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.05 1fi9A4 ILE 81 H -0.22 -0.00 0.01 -0.55 8.25 7.49 1fi9A4 ILE 81 HA -0.14 0.23 0.70 -0.75 4.18 4.22 1fi9A4 ILE 81 HB -0.40 -0.05 0.15 -0.04 1.89 1.55 1fi9A4 ILE 81 HG12 -0.53 -0.06 0.03 -0.04 1.49 0.89 1fi9A4 ILE 81 HG13 -1.36 0.14 -0.03 -0.04 1.21 -0.07 1fi9A4 ILE 81 HG23 -0.21 0.02 -0.15 -0.04 0.93 0.55 1fi9A4 ILE 81 HD13 -0.77 0.00 -0.02 -0.04 0.88 0.05 1fi9A4 PHE 82 H -0.38 0.06 0.09 -0.55 8.34 7.56 1fi9A4 PHE 82 HA -0.02 0.05 0.40 -0.75 4.62 4.29 1fi9A4 PHE 82 HB2 -0.02 -0.03 0.10 -0.04 3.15 3.16 1fi9A4 PHE 82 HB3 -0.02 0.03 0.13 -0.04 3.06 3.16 1fi9A4 PHE 82 HD2 -0.03 0.01 -0.24 -0.04 7.28 6.98 1fi9A4 PHE 82 HE2 -0.03 0.07 -0.18 -0.04 7.38 7.19 1fi9A4 PHE 82 HZ -0.03 -0.05 -0.13 -0.04 7.32 7.06 1fi9A4 ALA 83 H 0.19 0.06 0.13 -0.55 8.40 8.23 1fi9A4 ALA 83 HA 0.08 0.05 0.29 -0.75 4.34 4.01 1fi9A4 ALA 83 HB3 0.07 -0.01 0.11 -0.04 1.41 1.54 1fi9A4 GLY 84 H 0.24 0.20 -0.02 -0.55 8.43 8.30 1fi9A4 GLY 84 HA2 0.27 0.30 0.30 -0.51 4.01 4.37 1fi9A4 GLY 84 HA3 0.13 0.03 0.40 -0.51 4.01 4.05 1fi9A4 ILE 85 H 0.13 0.12 -0.07 -0.55 8.25 7.89 1fi9A4 ILE 85 HA -0.07 0.12 0.52 -0.75 4.18 4.00 1fi9A4 ILE 85 HB 0.08 0.05 0.01 -0.04 1.89 1.99 1fi9A4 ILE 85 HG12 0.10 0.09 -0.06 -0.04 1.49 1.59 1fi9A4 ILE 85 HG13 0.09 0.01 -0.06 -0.04 1.21 1.21 1fi9A4 ILE 85 HG23 0.03 -0.06 -0.12 -0.04 0.93 0.74 1fi9A4 ILE 85 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.74 1fi9A4 LYS 86 H -0.06 0.09 0.09 -0.55 8.42 7.99 1fi9A4 LYS 86 HA -0.05 0.14 0.32 -0.75 4.32 3.98 1fi9A4 LYS 86 HB2 -0.02 -0.16 0.08 -0.04 1.87 1.73 1fi9A4 LYS 86 HB3 -0.03 0.05 0.04 -0.04 1.79 1.80 1fi9A4 LYS 86 HG2 -0.09 0.10 0.07 -0.04 1.46 1.49 1fi9A4 LYS 86 HG3 -0.06 -0.06 0.10 -0.04 1.46 1.40 1fi9A4 LYS 86 HD2 -0.06 0.04 0.01 -0.04 1.69 1.64 1fi9A4 LYS 86 HD3 -0.03 -0.07 0.01 -0.04 1.68 1.55 1fi9A4 LYS 86 HE2 -0.07 0.05 0.01 -0.04 2.99 2.95 1fi9A4 LYS 86 HE3 -0.05 0.02 0.00 -0.04 2.99 2.93 1fi9A4 LYS 87 H 0.00 0.12 -0.10 -0.55 8.42 7.89 1fi9A4 LYS 87 HA 0.02 0.24 0.22 -0.75 4.32 4.05 1fi9A4 LYS 87 HB2 0.01 -0.10 0.19 -0.04 1.87 1.94 1fi9A4 LYS 87 HB3 0.00 0.36 0.13 -0.04 1.79 2.24 1fi9A4 LYS 87 HG2 0.00 -0.07 -0.24 -0.04 1.46 1.10 1fi9A4 LYS 87 HG3 0.01 -0.30 -0.20 -0.04 1.46 0.93 1fi9A4 LYS 87 HD2 -0.00 0.13 -0.07 -0.04 1.69 1.71 1fi9A4 LYS 87 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1fi9A4 LYS 87 HE2 0.01 -0.12 0.02 -0.04 2.99 2.86 1fi9A4 LYS 87 HE3 0.01 0.09 0.03 -0.04 2.99 3.08 1fi9A4 LYS 88 H 0.02 0.25 0.11 -0.55 8.42 8.25 1fi9A4 LYS 88 HA 0.03 0.11 0.29 -0.75 4.32 4.00 1fi9A4 LYS 88 HB2 0.03 0.09 0.12 -0.04 1.87 2.06 1fi9A4 LYS 88 HB3 0.02 -0.03 0.12 -0.04 1.79 1.87 1fi9A4 LYS 88 HG2 0.02 -0.01 -0.17 -0.04 1.46 1.27 1fi9A4 LYS 88 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 1fi9A4 LYS 88 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1fi9A4 LYS 88 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 1fi9A4 LYS 88 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 1fi9A4 LYS 88 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 1fi9A4 THR 89 H 0.02 0.11 -0.13 -0.55 8.28 7.72 1fi9A4 THR 89 HA 0.02 0.11 0.36 -0.75 4.39 4.12 1fi9A4 THR 89 HB 0.01 -0.10 0.07 -0.04 4.32 4.26 1fi9A4 THR 89 HG23 0.01 0.03 -0.03 -0.04 1.22 1.18 1fi9A4 GLU 90 H 0.01 0.12 -0.10 -0.55 8.60 8.08 1fi9A4 GLU 90 HA 0.02 0.02 0.39 -0.75 4.29 3.96 1fi9A4 GLU 90 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 1fi9A4 GLU 90 HB3 0.01 0.05 -0.05 -0.04 1.99 1.95 1fi9A4 GLU 90 HG2 -0.02 0.05 0.04 -0.04 2.34 2.37 1fi9A4 GLU 90 HG3 -0.00 0.03 0.03 -0.04 2.34 2.35 1fi9A4 ARG 91 H 0.03 0.52 -0.24 -0.55 8.46 8.22 1fi9A4 ARG 91 HA 0.07 -0.00 0.37 -0.75 4.34 4.02 1fi9A4 ARG 91 HB2 0.05 0.08 0.04 -0.04 1.90 2.02 1fi9A4 ARG 91 HB3 0.05 0.06 0.01 -0.04 1.80 1.88 1fi9A4 ARG 91 HG2 0.08 -0.04 0.02 -0.04 1.67 1.70 1fi9A4 ARG 91 HG3 0.07 -0.05 -0.01 -0.04 1.67 1.64 1fi9A4 ARG 91 HD2 0.07 -0.08 0.02 -0.04 3.22 3.20 1fi9A4 ARG 91 HD3 0.08 0.12 0.09 -0.04 3.22 3.47 1fi9A4 GLU 92 H 0.04 0.63 -0.14 -0.55 8.60 8.58 1fi9A4 GLU 92 HA 0.04 0.01 0.42 -0.75 4.29 4.01 1fi9A4 GLU 92 HB2 0.03 0.13 0.16 -0.04 2.09 2.36 1fi9A4 GLU 92 HB3 0.02 -0.04 0.14 -0.04 1.99 2.07 1fi9A4 GLU 92 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 1fi9A4 GLU 92 HG3 0.02 -0.04 0.00 -0.04 2.34 2.28 1fi9A4 ASP 93 H 0.03 0.60 0.05 -0.55 8.40 8.53 1fi9A4 ASP 93 HA 0.04 -0.12 0.42 -0.75 4.63 4.21 1fi9A4 ASP 93 HB2 0.03 0.14 0.15 -0.04 2.71 2.99 1fi9A4 ASP 93 HB3 0.03 -0.08 0.00 -0.04 2.70 2.62 1fi9A4 LEU 94 H 0.07 0.71 -0.17 -0.55 8.37 8.43 1fi9A4 LEU 94 HA 0.15 -0.02 0.47 -0.75 4.35 4.20 1fi9A4 LEU 94 HB2 0.09 0.13 0.17 -0.04 1.64 1.99 1fi9A4 LEU 94 HB3 0.12 0.08 0.13 -0.04 1.64 1.93 1fi9A4 LEU 94 HG 0.16 -0.06 0.06 -0.04 1.64 1.76 1fi9A4 LEU 94 HD13 0.11 -0.00 -0.08 -0.04 0.93 0.92 1fi9A4 LEU 94 HD23 0.28 -0.01 -0.01 -0.04 0.89 1.10 1fi9A4 ILE 95 H 0.10 0.70 0.00 -0.55 8.25 8.49 1fi9A4 ILE 95 HA 0.18 -0.06 0.41 -0.75 4.18 3.96 1fi9A4 ILE 95 HB 0.06 0.13 0.21 -0.04 1.89 2.25 1fi9A4 ILE 95 HG12 0.08 -0.07 0.06 -0.04 1.49 1.52 1fi9A4 ILE 95 HG13 0.25 -0.03 0.05 -0.04 1.21 1.43 1fi9A4 ILE 95 HG23 -0.04 -0.00 -0.11 -0.04 0.93 0.74 1fi9A4 ILE 95 HD13 0.12 -0.03 -0.03 -0.04 0.88 0.90 1fi9A4 ALA 96 H 0.07 0.58 -0.33 -0.55 8.40 8.17 1fi9A4 ALA 96 HA 0.03 0.02 0.40 -0.75 4.34 4.04 1fi9A4 ALA 96 HB3 0.05 0.03 -0.33 -0.04 1.41 1.12 1fi9A4 TYR 97 H 0.18 0.57 -0.05 -0.55 8.29 8.44 1fi9A4 TYR 97 HA -0.01 -0.03 0.56 -0.75 4.56 4.34 1fi9A4 TYR 97 HB2 0.01 0.01 0.08 -0.04 3.06 3.12 1fi9A4 TYR 97 HB3 0.01 0.14 0.06 -0.04 2.98 3.15 1fi9A4 TYR 97 HD2 -0.10 -0.01 -0.00 -0.04 7.15 6.99 1fi9A4 TYR 97 HE2 -0.34 0.01 -0.03 -0.04 6.85 6.46 1fi9A4 LEU 98 H 0.10 0.66 0.04 -0.55 8.37 8.63 1fi9A4 LEU 98 HA -0.44 -0.04 0.35 -0.75 4.35 3.47 1fi9A4 LEU 98 HB2 0.08 0.17 0.06 -0.04 1.64 1.91 1fi9A4 LEU 98 HB3 0.22 0.03 0.01 -0.04 1.64 1.86 1fi9A4 LEU 98 HG -0.41 -0.03 0.06 -0.04 1.64 1.22 1fi9A4 LEU 98 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 1fi9A4 LEU 98 HD23 -0.46 -0.01 -0.03 -0.04 0.89 0.34 1fi9A4 LYS 99 H 0.12 0.73 -0.30 -0.55 8.42 8.41 1fi9A4 LYS 99 HA 0.26 -0.04 0.37 -0.75 4.32 4.14 1fi9A4 LYS 99 HB2 -0.00 0.24 0.21 -0.04 1.87 2.28 1fi9A4 LYS 99 HB3 -0.02 -0.05 -0.00 -0.04 1.79 1.67 1fi9A4 LYS 99 HG2 -0.31 -0.06 0.07 -0.04 1.46 1.12 1fi9A4 LYS 99 HG3 -0.21 0.07 0.04 -0.04 1.46 1.32 1fi9A4 LYS 99 HD2 -0.09 -0.02 0.01 -0.04 1.69 1.54 1fi9A4 LYS 99 HD3 -0.18 -0.06 -0.00 -0.04 1.68 1.40 1fi9A4 LYS 99 HE2 -0.03 0.08 0.05 -0.04 2.99 3.04 1fi9A4 LYS 99 HE3 -0.05 -0.04 0.00 -0.04 2.99 2.86 1fi9A4 LYS 100 H -0.05 0.45 -0.04 -0.55 8.42 8.23 1fi9A4 LYS 100 HA -0.03 0.04 0.64 -0.75 4.32 4.22 1fi9A4 LYS 100 HB2 -0.01 -0.02 0.17 -0.04 1.87 1.97 1fi9A4 LYS 100 HB3 -0.07 0.10 0.24 -0.04 1.79 2.02 1fi9A4 LYS 100 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.39 1fi9A4 LYS 100 HG3 -0.04 -0.08 -0.03 -0.04 1.46 1.26 1fi9A4 LYS 100 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1fi9A4 LYS 100 HD3 -0.01 0.02 0.06 -0.04 1.68 1.71 1fi9A4 LYS 100 HE2 0.02 0.00 0.05 -0.04 2.99 3.02 1fi9A4 LYS 100 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1fi9A4 ALA 101 H -0.36 0.63 0.00 -0.55 8.40 8.13 1fi9A4 ALA 101 HA -0.28 -0.04 0.16 -0.75 4.34 3.42 1fi9A4 ALA 101 HB3 -1.06 -0.01 0.05 -0.04 1.41 0.36 1fi9A4 THR 102 H -0.27 0.58 0.10 -0.55 8.28 8.14 1fi9A4 THR 102 HA -0.13 0.07 0.41 -0.75 4.39 3.99 1fi9A4 THR 102 HB -0.33 -0.31 0.12 -0.04 4.32 3.76 1fi9A4 THR 102 HG23 -0.43 -0.05 0.15 -0.04 1.22 0.84 1fi9A4 ASN 103 H -0.05 0.29 -0.48 -0.55 8.53 7.74 1fi9A4 ASN 103 HA -0.06 -0.00 0.62 -0.75 4.76 4.56 1fi9A4 ASN 103 HB2 0.02 0.07 0.23 -0.04 2.88 3.16 1fi9A4 ASN 103 HB3 -0.02 0.09 0.32 -0.04 2.79 3.14 1fi9A4 ASN 103 HD21 0.00 0.03 0.07 -0.04 7.03 7.09 1fi9A4 ASN 103 HD22 -0.00 -0.07 0.03 -0.04 7.74 7.66 1fi9A4 GLU 104 H -0.03 0.61 0.02 -0.55 8.60 8.65 1fi9A4 GLU 104 HA 0.13 0.05 0.25 -0.75 4.29 3.97 1fi9A4 GLU 104 HB2 0.02 -0.03 -0.20 -0.04 2.09 1.83 1fi9A4 GLU 104 HB3 0.02 -0.07 0.06 -0.04 1.99 1.96 1fi9A4 GLU 104 HG2 0.09 -0.09 0.11 -0.04 2.34 2.40 1fi9A4 GLU 104 HG3 0.08 0.26 0.15 -0.04 2.34 2.79