============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 16 1.000 12.099 40.887 14.170 -99.200 -91.000 TRP 17 1.040 8.047 43.151 12.340 -99.200 -91.000 TRP6 17 1.020 7.934 43.302 14.694 -99.200 -91.000 PHE 33 1.000 24.882 39.842 11.771 -99.200 -91.000 TRP 36 1.040 32.787 44.503 6.520 -99.200 -91.000 TRP6 36 1.020 33.634 42.550 5.519 -99.200 -91.000 TYR 47 0.840 22.333 35.261 19.512 -99.200 -91.000 TYR 54 0.840 19.319 29.376 28.557 -99.200 -91.000 PHE 59 1.000 18.839 32.086 22.086 -99.200 -91.000 PHE 83 1.000 23.291 40.351 21.637 -99.200 -91.000 TYR 100 0.840 27.580 35.020 27.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f9mA1 MET 10 HA 0.01 -0.08 0.18 -0.75 4.52 3.86 1f9mA1 MET 10 HB2 0.00 -0.01 -0.05 -0.04 2.15 2.05 1f9mA1 MET 10 HB3 0.01 0.02 0.02 -0.04 2.03 2.03 1f9mA1 MET 10 HG2 0.00 -0.03 0.03 -0.04 2.63 2.60 1f9mA1 MET 10 HG3 0.00 -0.02 0.03 -0.04 2.56 2.53 1f9mA1 MET 10 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 1f9mA1 GLU 11 H 0.01 0.09 0.09 -0.55 8.60 8.24 1f9mA1 GLU 11 HA 0.01 0.22 1.03 -0.75 4.29 4.80 1f9mA1 GLU 11 HB2 0.01 -0.07 0.05 -0.04 2.09 2.04 1f9mA1 GLU 11 HB3 0.01 0.12 -0.06 -0.04 1.99 2.02 1f9mA1 GLU 11 HG2 0.01 0.07 0.01 -0.04 2.34 2.38 1f9mA1 GLU 11 HG3 0.01 -0.04 -0.11 -0.04 2.34 2.16 1f9mA1 ALA 12 H 0.01 0.13 0.15 -0.55 8.40 8.14 1f9mA1 ALA 12 HA 0.01 0.08 0.62 -0.75 4.34 4.30 1f9mA1 ALA 12 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1f9mA1 ILE 13 H 0.02 0.12 0.19 -0.55 8.25 8.03 1f9mA1 ILE 13 HA 0.02 0.15 0.65 -0.75 4.18 4.25 1f9mA1 ILE 13 HB 0.02 0.02 0.04 -0.04 1.89 1.93 1f9mA1 ILE 13 HG12 0.04 0.02 0.03 -0.04 1.49 1.53 1f9mA1 ILE 13 HG13 0.03 -0.02 0.04 -0.04 1.21 1.21 1f9mA1 ILE 13 HG23 0.02 0.01 -0.04 -0.04 0.93 0.87 1f9mA1 ILE 13 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.80 1f9mA1 VAL 14 H 0.03 -0.03 -0.02 -0.55 8.24 7.67 1f9mA1 VAL 14 HA 0.07 0.13 0.58 -0.75 4.13 4.16 1f9mA1 VAL 14 HB 0.06 0.05 0.19 -0.04 2.12 2.37 1f9mA1 VAL 14 HG13 0.04 0.02 -0.04 -0.04 0.97 0.95 1f9mA1 VAL 14 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.90 1f9mA1 GLY 15 H 0.07 0.29 0.19 -0.55 8.43 8.43 1f9mA1 GLY 15 HA2 -0.00 0.19 0.28 -0.51 4.01 3.98 1f9mA1 GLY 15 HA3 0.00 0.05 0.55 -0.51 4.01 4.10 1f9mA1 LYS 16 H 0.03 0.27 -0.20 -0.55 8.42 7.97 1f9mA1 LYS 16 HA -0.04 0.10 0.63 -0.75 4.32 4.25 1f9mA1 LYS 16 HB2 0.00 -0.11 0.07 -0.04 1.87 1.79 1f9mA1 LYS 16 HB3 -0.00 0.06 -0.29 -0.04 1.79 1.51 1f9mA1 LYS 16 HG2 0.03 0.07 -0.38 -0.04 1.46 1.15 1f9mA1 LYS 16 HG3 0.02 -0.06 -0.22 -0.04 1.46 1.16 1f9mA1 LYS 16 HD2 0.01 -0.04 -0.25 -0.04 1.69 1.36 1f9mA1 LYS 16 HD3 0.02 0.23 -0.38 -0.04 1.68 1.51 1f9mA1 LYS 16 HE2 0.02 -0.10 -0.09 -0.04 2.99 2.77 1f9mA1 LYS 16 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 1f9mA1 VAL 17 H 0.01 0.13 0.12 -0.55 8.24 7.94 1f9mA1 VAL 17 HA 0.10 0.33 0.81 -0.75 4.13 4.61 1f9mA1 VAL 17 HB 0.06 -0.06 0.06 -0.04 2.12 2.15 1f9mA1 VAL 17 HG13 0.26 -0.02 -0.39 -0.04 0.97 0.78 1f9mA1 VAL 17 HG23 -0.05 -0.00 -0.18 -0.04 0.95 0.67 1f9mA1 THR 18 H 0.12 0.65 0.33 -0.55 8.28 8.83 1f9mA1 THR 18 HA 0.06 0.12 0.93 -0.75 4.39 4.75 1f9mA1 THR 18 HB 0.07 0.01 0.12 -0.04 4.32 4.47 1f9mA1 THR 18 HG23 0.05 0.01 -0.12 -0.04 1.22 1.11 1f9mA1 GLU 19 H 0.06 0.15 0.17 -0.55 8.60 8.43 1f9mA1 GLU 19 HA 0.11 0.10 0.78 -0.75 4.29 4.53 1f9mA1 GLU 19 HB2 0.09 -0.02 0.07 -0.04 2.09 2.18 1f9mA1 GLU 19 HB3 0.06 -0.02 0.13 -0.04 1.99 2.12 1f9mA1 GLU 19 HG2 0.04 -0.00 -0.17 -0.04 2.34 2.17 1f9mA1 GLU 19 HG3 0.10 0.10 0.10 -0.04 2.34 2.60 1f9mA1 VAL 20 H 0.06 0.68 0.43 -0.55 8.24 8.87 1f9mA1 VAL 20 HA 0.05 0.20 0.85 -0.75 4.13 4.47 1f9mA1 VAL 20 HB 0.11 -0.16 -0.03 -0.04 2.12 2.00 1f9mA1 VAL 20 HG13 0.09 0.06 -0.23 -0.04 0.97 0.84 1f9mA1 VAL 20 HG23 0.11 0.02 -0.16 -0.04 0.95 0.88 1f9mA1 ASN 21 H 0.04 0.12 0.18 -0.55 8.53 8.32 1f9mA1 ASN 21 HA -0.05 0.20 0.71 -0.75 4.76 4.87 1f9mA1 ASN 21 HB2 -0.02 -0.06 0.17 -0.04 2.88 2.93 1f9mA1 ASN 21 HB3 -0.01 0.16 -0.13 -0.04 2.79 2.76 1f9mA1 ASN 21 HD21 0.02 0.08 -0.04 -0.04 7.03 7.04 1f9mA1 ASN 21 HD22 0.01 0.08 -0.09 -0.04 7.74 7.70 1f9mA1 LYS 22 H -0.01 0.19 0.14 -0.55 8.42 8.18 1f9mA1 LYS 22 HA 0.02 0.09 0.37 -0.75 4.32 4.06 1f9mA1 LYS 22 HB2 0.05 0.08 0.06 -0.04 1.87 2.03 1f9mA1 LYS 22 HB3 0.00 -0.04 0.18 -0.04 1.79 1.89 1f9mA1 LYS 22 HG2 -0.00 0.03 0.05 -0.04 1.46 1.50 1f9mA1 LYS 22 HG3 0.02 -0.16 0.08 -0.04 1.46 1.36 1f9mA1 LYS 22 HD2 0.03 0.02 -0.06 -0.04 1.69 1.65 1f9mA1 LYS 22 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1f9mA1 LYS 22 HE2 0.01 0.02 0.05 -0.04 2.99 3.03 1f9mA1 LYS 22 HE3 0.00 0.16 0.08 -0.04 2.99 3.19 1f9mA1 ASP 23 H 0.04 -0.01 -0.30 -0.55 8.40 7.59 1f9mA1 ASP 23 HA 0.10 0.24 0.79 -0.75 4.63 5.01 1f9mA1 ASP 23 HB2 0.04 -0.04 0.02 -0.04 2.71 2.69 1f9mA1 ASP 23 HB3 0.05 0.08 0.04 -0.04 2.70 2.83 1f9mA1 THR 24 H 0.06 0.02 -0.09 -0.55 8.28 7.73 1f9mA1 THR 24 HA 0.06 0.31 0.92 -0.75 4.39 4.92 1f9mA1 THR 24 HB 0.03 0.10 0.11 -0.04 4.32 4.52 1f9mA1 THR 24 HG23 0.03 0.00 -0.10 -0.04 1.22 1.11 1f9mA1 PHE 25 H 0.14 0.30 -0.04 -0.55 8.34 8.18 1f9mA1 PHE 25 HA -0.13 0.11 0.46 -0.75 4.62 4.31 1f9mA1 PHE 25 HB2 -0.20 -0.04 -0.01 -0.04 3.15 2.86 1f9mA1 PHE 25 HB3 -0.31 0.02 0.06 -0.04 3.06 2.79 1f9mA1 PHE 25 HD2 -0.93 -0.02 -0.12 -0.04 7.28 6.17 1f9mA1 PHE 25 HE2 -1.18 0.04 -0.18 -0.04 7.38 6.03 1f9mA1 PHE 25 HZ -0.47 0.04 -0.18 -0.04 7.32 6.67 1f9mA1 TRP 26 H 0.05 0.14 -0.09 -0.55 7.97 7.53 1f9mA1 TRP 26 HA -0.39 0.05 0.32 -0.75 4.62 3.84 1f9mA1 TRP 26 HB2 0.01 0.05 0.04 -0.04 3.23 3.29 1f9mA1 TRP 26 HB3 -0.04 0.04 -0.06 -0.04 3.23 3.12 1f9mA1 TRP 26 HD1 0.13 0.05 0.02 -0.04 7.22 7.37 1f9mA1 TRP 26 HE1 0.15 -0.00 -0.03 -0.04 10.20 10.28 1f9mA1 TRP 26 HE3 -0.14 -0.06 -0.01 -0.04 7.59 7.35 1f9mA1 TRP 26 HZ2 0.17 0.04 -0.08 -0.04 7.44 7.52 1f9mA1 TRP 26 HZ3 -0.01 0.04 -0.12 -0.04 7.13 6.99 1f9mA1 TRP 26 HH2 0.13 0.04 -0.09 -0.04 7.19 7.23 1f9mA1 PRO 27 HA 0.06 0.07 0.43 -0.51 4.44 4.48 1f9mA1 PRO 27 HB2 0.03 0.07 -0.02 -0.04 2.28 2.32 1f9mA1 PRO 27 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 1f9mA1 PRO 27 HG2 0.07 0.16 0.10 -0.04 2.03 2.32 1f9mA1 PRO 27 HG3 0.09 0.02 0.03 -0.04 2.03 2.13 1f9mA1 PRO 27 HD2 0.07 -0.04 -0.60 -0.04 3.68 3.07 1f9mA1 PRO 27 HD3 0.22 0.05 -0.05 -0.04 3.65 3.83 1f9mA1 ILE 28 H -0.07 0.34 -0.37 -0.55 8.25 7.61 1f9mA1 ILE 28 HA -0.04 0.05 0.37 -0.75 4.18 3.82 1f9mA1 ILE 28 HB -0.12 0.14 0.16 -0.04 1.89 2.03 1f9mA1 ILE 28 HG12 -0.01 -0.01 -0.01 -0.04 1.49 1.42 1f9mA1 ILE 28 HG13 -0.01 -0.00 0.03 -0.04 1.21 1.19 1f9mA1 ILE 28 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 1f9mA1 ILE 28 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 1f9mA1 VAL 29 H -0.29 0.40 -0.12 -0.55 8.24 7.67 1f9mA1 VAL 29 HA -0.16 0.04 0.32 -0.75 4.13 3.58 1f9mA1 VAL 29 HB -0.13 0.08 0.12 -0.04 2.12 2.15 1f9mA1 VAL 29 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.76 1f9mA1 VAL 29 HG23 -1.12 0.07 -0.09 -0.04 0.95 -0.24 1f9mA1 LYS 30 H 0.02 0.62 -0.11 -0.55 8.42 8.40 1f9mA1 LYS 30 HA 0.03 -0.01 0.38 -0.75 4.32 3.97 1f9mA1 LYS 30 HB2 0.03 0.13 0.10 -0.04 1.87 2.09 1f9mA1 LYS 30 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 1f9mA1 LYS 30 HG2 0.05 -0.03 0.02 -0.04 1.46 1.47 1f9mA1 LYS 30 HG3 0.14 0.13 0.03 -0.04 1.46 1.73 1f9mA1 LYS 30 HD2 0.05 -0.04 -0.09 -0.04 1.69 1.57 1f9mA1 LYS 30 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1f9mA1 LYS 30 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.87 1f9mA1 LYS 30 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 1f9mA1 ALA 31 H -0.02 0.33 -0.56 -0.55 8.40 7.61 1f9mA1 ALA 31 HA -0.00 0.11 0.80 -0.75 4.34 4.50 1f9mA1 ALA 31 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.43 1f9mA1 ALA 32 H -0.02 0.47 -0.28 -0.55 8.40 8.01 1f9mA1 ALA 32 HA -0.02 0.02 0.44 -0.75 4.34 4.03 1f9mA1 ALA 32 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1f9mA1 GLY 33 H -0.00 0.15 -0.23 -0.55 8.43 7.81 1f9mA1 GLY 33 HA2 -0.00 0.02 0.28 -0.51 4.01 3.80 1f9mA1 GLY 33 HA3 -0.00 0.09 0.61 -0.51 4.01 4.19 1f9mA1 ASP 34 H -0.00 0.17 0.14 -0.55 8.40 8.16 1f9mA1 ASP 34 HA -0.00 0.13 0.85 -0.75 4.63 4.85 1f9mA1 ASP 34 HB2 0.00 0.07 0.23 -0.04 2.71 2.96 1f9mA1 ASP 34 HB3 0.00 -0.04 0.06 -0.04 2.70 2.68 1f9mA1 LYS 35 H -0.01 0.19 -0.55 -0.55 8.42 7.50 1f9mA1 LYS 35 HA -0.01 0.22 0.79 -0.75 4.32 4.57 1f9mA1 LYS 35 HB2 -0.01 0.16 0.11 -0.04 1.87 2.08 1f9mA1 LYS 35 HB3 -0.02 0.00 -0.04 -0.04 1.79 1.69 1f9mA1 LYS 35 HG2 0.00 0.10 0.08 -0.04 1.46 1.60 1f9mA1 LYS 35 HG3 -0.00 -0.10 0.05 -0.04 1.46 1.37 1f9mA1 LYS 35 HD2 0.00 -0.04 -0.20 -0.04 1.69 1.42 1f9mA1 LYS 35 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 1f9mA1 LYS 35 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1f9mA1 LYS 35 HE3 0.01 -0.09 0.02 -0.04 2.99 2.89 1f9mA1 PRO 36 HA -0.04 0.16 0.66 -0.51 4.44 4.71 1f9mA1 PRO 36 HB2 -0.10 -0.10 -0.04 -0.04 2.28 2.00 1f9mA1 PRO 36 HB3 -0.05 0.04 0.05 -0.04 2.02 2.02 1f9mA1 PRO 36 HG2 -0.04 -0.07 -0.03 -0.04 2.03 1.85 1f9mA1 PRO 36 HG3 -0.02 0.24 -0.12 -0.04 2.03 2.09 1f9mA1 PRO 36 HD2 -0.03 0.22 0.40 -0.04 3.68 4.22 1f9mA1 PRO 36 HD3 -0.01 0.23 0.35 -0.04 3.65 4.17 1f9mA1 VAL 37 H -0.05 0.58 0.33 -0.55 8.24 8.55 1f9mA1 VAL 37 HA -0.12 0.21 1.00 -0.75 4.13 4.48 1f9mA1 VAL 37 HB -0.05 -0.13 0.06 -0.04 2.12 1.97 1f9mA1 VAL 37 HG13 -0.04 -0.02 -0.26 -0.04 0.97 0.61 1f9mA1 VAL 37 HG23 -0.07 0.03 -0.11 -0.04 0.95 0.76 1f9mA1 VAL 38 H -0.19 0.84 0.39 -0.55 8.24 8.73 1f9mA1 VAL 38 HA -0.00 0.29 1.11 -0.75 4.13 4.77 1f9mA1 VAL 38 HB -0.37 -0.04 0.12 -0.04 2.12 1.79 1f9mA1 VAL 38 HG13 0.27 -0.02 -0.14 -0.04 0.97 1.04 1f9mA1 VAL 38 HG23 -0.41 0.01 -0.18 -0.04 0.95 0.33 1f9mA1 LEU 39 H 0.13 0.74 0.33 -0.55 8.37 9.01 1f9mA1 LEU 39 HA 0.17 0.21 0.96 -0.75 4.35 4.93 1f9mA1 LEU 39 HB2 0.16 0.03 -0.20 -0.04 1.64 1.58 1f9mA1 LEU 39 HB3 0.01 -0.02 0.08 -0.04 1.64 1.67 1f9mA1 LEU 39 HG -0.11 -0.02 -0.53 -0.04 1.64 0.94 1f9mA1 LEU 39 HD13 -0.02 -0.02 -0.33 -0.04 0.93 0.52 1f9mA1 LEU 39 HD23 -0.47 -0.01 -0.18 -0.04 0.89 0.20 1f9mA1 ASP 40 H 0.09 0.67 0.24 -0.55 8.40 8.86 1f9mA1 ASP 40 HA -0.52 0.17 0.84 -0.75 4.63 4.36 1f9mA1 ASP 40 HB2 -0.76 0.04 0.03 -0.04 2.71 1.97 1f9mA1 ASP 40 HB3 -0.25 0.02 0.27 -0.04 2.70 2.69 1f9mA1 MET 41 H -0.36 0.87 0.37 -0.55 8.47 8.80 1f9mA1 MET 41 HA -0.17 0.15 0.86 -0.75 4.52 4.61 1f9mA1 MET 41 HB2 -0.20 -0.06 0.29 -0.04 2.15 2.14 1f9mA1 MET 41 HB3 -0.19 -0.02 0.04 -0.04 2.03 1.82 1f9mA1 MET 41 HG2 -0.22 -0.06 -0.13 -0.04 2.63 2.18 1f9mA1 MET 41 HG3 -0.19 0.09 -0.09 -0.04 2.56 2.33 1f9mA1 MET 41 HE3 -0.18 0.01 -0.12 -0.04 2.10 1.77 1f9mA1 PHE 42 H -0.31 0.58 0.35 -0.55 8.34 8.40 1f9mA1 PHE 42 HA -0.16 0.10 0.89 -0.75 4.62 4.69 1f9mA1 PHE 42 HB2 -0.14 -0.04 0.12 -0.04 3.15 3.05 1f9mA1 PHE 42 HB3 -0.20 0.03 -0.20 -0.04 3.06 2.64 1f9mA1 PHE 42 HD2 -0.16 0.18 -0.19 -0.04 7.28 7.07 1f9mA1 PHE 42 HE2 -0.12 -0.04 -0.28 -0.04 7.38 6.91 1f9mA1 PHE 42 HZ -0.09 0.01 -0.16 -0.04 7.32 7.05 1f9mA1 THR 43 H 0.10 0.24 0.20 -0.55 8.28 8.27 1f9mA1 THR 43 HA -0.32 0.07 0.72 -0.75 4.39 4.11 1f9mA1 THR 43 HB -0.09 -0.02 0.11 -0.04 4.32 4.28 1f9mA1 THR 43 HG23 -0.09 0.03 -0.13 -0.04 1.22 0.99 1f9mA1 GLN 44 H -0.25 0.11 0.09 -0.55 8.47 7.88 1f9mA1 GLN 44 HA -0.33 0.09 0.52 -0.75 4.36 3.89 1f9mA1 GLN 44 HB2 -1.01 0.03 0.03 -0.04 2.15 1.16 1f9mA1 GLN 44 HB3 -1.84 0.03 0.09 -0.04 2.02 0.26 1f9mA1 GLN 44 HG2 -0.30 -0.09 0.04 -0.04 2.40 2.00 1f9mA1 GLN 44 HG3 -0.41 0.04 0.03 -0.04 2.39 2.01 1f9mA1 GLN 44 HE21 -0.00 0.06 -0.05 -0.04 6.97 6.94 1f9mA1 GLN 44 HE22 -0.09 -0.06 -0.07 -0.04 7.69 7.43 1f9mA1 TRP 45 H -0.42 0.15 0.14 -0.55 7.97 7.29 1f9mA1 TRP 45 HA 0.02 0.04 0.29 -0.75 4.62 4.22 1f9mA1 TRP 45 HB2 0.01 0.12 0.11 -0.04 3.23 3.43 1f9mA1 TRP 45 HB3 0.01 0.01 0.14 -0.04 3.23 3.36 1f9mA1 TRP 45 HD1 0.00 0.07 -0.15 -0.04 7.22 7.10 1f9mA1 TRP 45 HE1 0.00 0.01 -0.05 -0.04 10.20 10.12 1f9mA1 TRP 45 HE3 0.01 0.02 0.05 -0.04 7.59 7.63 1f9mA1 TRP 45 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 1f9mA1 TRP 45 HZ3 0.01 0.04 0.01 -0.04 7.13 7.15 1f9mA1 TRP 45 HH2 0.01 0.03 0.00 -0.04 7.19 7.19 1f9mA1 CYS 46 H 0.06 0.13 -0.33 -0.55 8.50 7.81 1f9mA1 CYS 46 HA 0.09 0.18 0.78 -0.75 4.58 4.87 1f9mA1 CYS 46 HB2 0.06 0.10 -0.10 -0.04 2.97 2.99 1f9mA1 CYS 46 HB3 0.06 0.06 0.13 -0.04 2.97 3.18 1f9mA1 GLY 47 H 0.07 0.26 0.17 -0.55 8.43 8.39 1f9mA1 GLY 47 HA2 0.05 0.07 0.36 -0.51 4.01 3.98 1f9mA1 GLY 47 HA3 0.05 0.11 0.37 -0.51 4.01 4.03 1f9mA1 PRO 48 HA 0.04 0.09 0.48 -0.51 4.44 4.54 1f9mA1 PRO 48 HB2 0.04 0.08 0.06 -0.04 2.28 2.41 1f9mA1 PRO 48 HB3 0.04 0.03 0.17 -0.04 2.02 2.22 1f9mA1 PRO 48 HG2 0.03 0.15 0.14 -0.04 2.03 2.31 1f9mA1 PRO 48 HG3 0.03 0.07 0.12 -0.04 2.03 2.21 1f9mA1 PRO 48 HD2 0.04 0.06 0.07 -0.04 3.68 3.81 1f9mA1 PRO 48 HD3 0.04 0.11 0.22 -0.04 3.65 3.98 1f9mA1 CYS 49 H 0.02 0.11 -0.53 -0.55 8.50 7.55 1f9mA1 CYS 49 HA -0.01 0.08 0.41 -0.75 4.58 4.30 1f9mA1 CYS 49 HB2 0.01 0.14 0.10 -0.04 2.97 3.18 1f9mA1 CYS 49 HB3 -0.05 0.01 0.00 -0.04 2.97 2.89 1f9mA1 LYS 50 H 0.00 0.54 -0.02 -0.55 8.42 8.38 1f9mA1 LYS 50 HA -0.06 0.01 0.41 -0.75 4.32 3.93 1f9mA1 LYS 50 HB2 0.01 0.15 0.15 -0.04 1.87 2.15 1f9mA1 LYS 50 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.76 1f9mA1 LYS 50 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.38 1f9mA1 LYS 50 HG3 -0.00 0.09 0.07 -0.04 1.46 1.57 1f9mA1 LYS 50 HD2 0.04 0.04 -0.03 -0.04 1.69 1.70 1f9mA1 LYS 50 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 1f9mA1 LYS 50 HE2 0.13 -0.01 -0.02 -0.04 2.99 3.04 1f9mA1 LYS 50 HE3 0.06 -0.13 -0.07 -0.04 2.99 2.81 1f9mA1 ALA 51 H 0.02 0.32 -0.26 -0.55 8.40 7.93 1f9mA1 ALA 51 HA 0.01 0.07 0.49 -0.75 4.34 4.16 1f9mA1 ALA 51 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 1f9mA1 MET 52 H 0.05 0.38 -0.21 -0.55 8.47 8.14 1f9mA1 MET 52 HA 0.11 0.02 0.46 -0.75 4.52 4.36 1f9mA1 MET 52 HB2 0.11 0.12 0.13 -0.04 2.15 2.47 1f9mA1 MET 52 HB3 0.22 -0.06 -0.01 -0.04 2.03 2.13 1f9mA1 MET 52 HG2 0.12 0.06 0.07 -0.04 2.63 2.84 1f9mA1 MET 52 HG3 0.23 -0.04 -0.02 -0.04 2.56 2.69 1f9mA1 MET 52 HE3 0.05 -0.01 -0.21 -0.04 2.10 1.89 1f9mA1 ALA 53 H -0.00 0.34 -0.29 -0.55 8.40 7.90 1f9mA1 ALA 53 HA 0.02 -0.03 0.27 -0.75 4.34 3.85 1f9mA1 ALA 53 HB3 -0.08 0.05 0.07 -0.04 1.41 1.41 1f9mA1 PRO 54 HA 0.01 0.05 0.45 -0.51 4.44 4.44 1f9mA1 PRO 54 HB2 0.00 0.04 -0.05 -0.04 2.28 2.23 1f9mA1 PRO 54 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1f9mA1 PRO 54 HG2 0.00 0.10 0.08 -0.04 2.03 2.17 1f9mA1 PRO 54 HG3 -0.00 0.01 0.08 -0.04 2.03 2.07 1f9mA1 PRO 54 HD2 0.02 0.28 -0.40 -0.04 3.68 3.53 1f9mA1 PRO 54 HD3 -0.01 0.19 0.11 -0.04 3.65 3.91 1f9mA1 LYS 55 H 0.06 0.30 -0.27 -0.55 8.42 7.96 1f9mA1 LYS 55 HA 0.05 0.05 0.48 -0.75 4.32 4.15 1f9mA1 LYS 55 HB2 0.20 0.13 0.08 -0.04 1.87 2.24 1f9mA1 LYS 55 HB3 0.24 -0.05 0.04 -0.04 1.79 1.98 1f9mA1 LYS 55 HG2 -0.07 -0.03 0.01 -0.04 1.46 1.33 1f9mA1 LYS 55 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 1f9mA1 LYS 55 HD2 0.01 0.15 -0.01 -0.04 1.69 1.80 1f9mA1 LYS 55 HD3 0.02 -0.07 -0.00 -0.04 1.68 1.59 1f9mA1 LYS 55 HE2 -0.34 -0.02 -0.01 -0.04 2.99 2.57 1f9mA1 LYS 55 HE3 -0.11 0.02 0.00 -0.04 2.99 2.86 1f9mA1 TYR 56 H 0.20 0.53 -0.16 -0.55 8.29 8.31 1f9mA1 TYR 56 HA -0.04 0.03 0.40 -0.75 4.56 4.19 1f9mA1 TYR 56 HB2 0.09 0.05 -0.02 -0.04 3.06 3.14 1f9mA1 TYR 56 HB3 0.01 0.11 0.05 -0.04 2.98 3.11 1f9mA1 TYR 56 HD2 0.04 -0.01 -0.13 -0.04 7.15 7.01 1f9mA1 TYR 56 HE2 0.25 0.02 -0.20 -0.04 6.85 6.88 1f9mA1 GLU 57 H 0.05 0.45 -0.16 -0.55 8.60 8.40 1f9mA1 GLU 57 HA -0.16 0.03 0.37 -0.75 4.29 3.78 1f9mA1 GLU 57 HB2 0.00 0.11 0.16 -0.04 2.09 2.32 1f9mA1 GLU 57 HB3 -0.04 0.04 -0.04 -0.04 1.99 1.91 1f9mA1 GLU 57 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 1f9mA1 GLU 57 HG3 -0.04 -0.06 0.05 -0.04 2.34 2.26 1f9mA1 LYS 58 H -0.04 0.37 -0.23 -0.55 8.42 7.96 1f9mA1 LYS 58 HA -0.06 0.06 0.44 -0.75 4.32 4.00 1f9mA1 LYS 58 HB2 0.00 0.09 0.15 -0.04 1.87 2.07 1f9mA1 LYS 58 HB3 -0.00 -0.03 -0.00 -0.04 1.79 1.71 1f9mA1 LYS 58 HG2 -0.02 0.01 0.04 -0.04 1.46 1.44 1f9mA1 LYS 58 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1f9mA1 LYS 58 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.66 1f9mA1 LYS 58 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 1f9mA1 LYS 58 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1f9mA1 LYS 58 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1f9mA1 LEU 59 H -0.17 0.39 -0.34 -0.55 8.37 7.71 1f9mA1 LEU 59 HA -0.02 -0.01 0.40 -0.75 4.35 3.97 1f9mA1 LEU 59 HB2 -0.57 0.22 0.13 -0.04 1.64 1.38 1f9mA1 LEU 59 HB3 -0.41 -0.03 -0.06 -0.04 1.64 1.10 1f9mA1 LEU 59 HG -0.01 0.21 0.04 -0.04 1.64 1.84 1f9mA1 LEU 59 HD13 -0.16 -0.03 -0.08 -0.04 0.93 0.63 1f9mA1 LEU 59 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.72 1f9mA1 ALA 60 H -0.69 0.37 -0.32 -0.55 8.40 7.22 1f9mA1 ALA 60 HA -0.96 0.08 0.34 -0.75 4.34 3.05 1f9mA1 ALA 60 HB3 -0.43 0.03 -0.13 -0.04 1.41 0.83 1f9mA1 GLU 61 H -0.18 0.30 -0.37 -0.55 8.60 7.81 1f9mA1 GLU 61 HA -0.05 0.09 0.46 -0.75 4.29 4.03 1f9mA1 GLU 61 HB2 -0.06 0.09 0.16 -0.04 2.09 2.24 1f9mA1 GLU 61 HB3 -0.04 -0.07 0.01 -0.04 1.99 1.84 1f9mA1 GLU 61 HG2 -0.04 0.00 0.07 -0.04 2.34 2.33 1f9mA1 GLU 61 HG3 -0.07 0.09 0.03 -0.04 2.34 2.35 1f9mA1 GLU 62 H -0.03 0.35 -0.21 -0.55 8.60 8.17 1f9mA1 GLU 62 HA -0.09 0.09 0.69 -0.75 4.29 4.23 1f9mA1 GLU 62 HB2 0.16 0.03 0.07 -0.04 2.09 2.31 1f9mA1 GLU 62 HB3 -0.19 -0.08 0.05 -0.04 1.99 1.72 1f9mA1 GLU 62 HG2 -0.02 -0.07 -0.01 -0.04 2.34 2.21 1f9mA1 GLU 62 HG3 -0.01 0.14 0.03 -0.04 2.34 2.47 1f9mA1 TYR 63 H 0.22 0.63 -0.08 -0.55 8.29 8.51 1f9mA1 TYR 63 HA 0.05 0.13 1.02 -0.75 4.56 5.00 1f9mA1 TYR 63 HB2 0.33 0.11 0.16 -0.04 3.06 3.61 1f9mA1 TYR 63 HB3 0.14 -0.07 0.06 -0.04 2.98 3.06 1f9mA1 TYR 63 HD2 0.02 0.10 -0.01 -0.04 7.15 7.22 1f9mA1 TYR 63 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.75 1f9mA1 LEU 64 H -0.00 0.27 -0.05 -0.55 8.37 8.04 1f9mA1 LEU 64 HA 0.08 0.12 0.45 -0.75 4.35 4.25 1f9mA1 LEU 64 HB2 0.00 -0.02 0.02 -0.04 1.64 1.60 1f9mA1 LEU 64 HB3 0.02 -0.03 0.11 -0.04 1.64 1.70 1f9mA1 LEU 64 HG -0.02 0.08 -0.04 -0.04 1.64 1.62 1f9mA1 LEU 64 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.87 1f9mA1 LEU 64 HD23 0.01 0.04 -0.04 -0.04 0.89 0.86 1f9mA1 ASP 65 H 0.10 0.05 -0.41 -0.55 8.40 7.59 1f9mA1 ASP 65 HA 0.03 0.18 0.82 -0.75 4.63 4.91 1f9mA1 ASP 65 HB2 0.03 0.05 0.18 -0.04 2.71 2.93 1f9mA1 ASP 65 HB3 0.03 -0.03 0.03 -0.04 2.70 2.68 1f9mA1 VAL 66 H 0.13 0.37 -0.22 -0.55 8.24 7.97 1f9mA1 VAL 66 HA -0.07 0.30 0.89 -0.75 4.13 4.49 1f9mA1 VAL 66 HB 0.09 0.06 0.03 -0.04 2.12 2.27 1f9mA1 VAL 66 HG13 -0.66 0.00 -0.23 -0.04 0.97 0.04 1f9mA1 VAL 66 HG23 0.01 -0.04 -0.19 -0.04 0.95 0.70 1f9mA1 ILE 67 H -0.13 0.63 0.24 -0.55 8.25 8.44 1f9mA1 ILE 67 HA 0.05 0.10 0.76 -0.75 4.18 4.34 1f9mA1 ILE 67 HB -0.06 0.02 0.12 -0.04 1.89 1.93 1f9mA1 ILE 67 HG12 0.01 -0.05 -0.10 -0.04 1.49 1.32 1f9mA1 ILE 67 HG13 -0.01 0.01 -0.21 -0.04 1.21 0.97 1f9mA1 ILE 67 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 1f9mA1 ILE 67 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.79 1f9mA1 PHE 68 H 0.23 0.30 0.22 -0.55 8.34 8.54 1f9mA1 PHE 68 HA 0.03 0.16 1.02 -0.75 4.62 5.08 1f9mA1 PHE 68 HB2 -0.12 0.11 0.13 -0.04 3.15 3.23 1f9mA1 PHE 68 HB3 -0.31 -0.06 -0.05 -0.04 3.06 2.61 1f9mA1 PHE 68 HD2 -0.43 0.04 -0.09 -0.04 7.28 6.76 1f9mA1 PHE 68 HE2 -0.13 0.09 -0.07 -0.04 7.38 7.22 1f9mA1 PHE 68 HZ -0.23 -0.03 -0.16 -0.04 7.32 6.87 1f9mA1 LEU 69 H 0.26 0.74 0.39 -0.55 8.37 9.21 1f9mA1 LEU 69 HA 0.19 0.28 1.05 -0.75 4.35 5.11 1f9mA1 LEU 69 HB2 0.17 -0.06 0.04 -0.04 1.64 1.75 1f9mA1 LEU 69 HB3 0.15 -0.03 0.10 -0.04 1.64 1.82 1f9mA1 LEU 69 HG 0.07 0.03 -0.31 -0.04 1.64 1.39 1f9mA1 LEU 69 HD13 0.07 -0.02 -0.14 -0.04 0.93 0.79 1f9mA1 LEU 69 HD23 0.07 0.05 -0.15 -0.04 0.89 0.81 1f9mA1 LYS 70 H 0.15 0.50 0.33 -0.55 8.42 8.85 1f9mA1 LYS 70 HA 0.11 0.17 0.83 -0.75 4.32 4.68 1f9mA1 LYS 70 HB2 0.25 0.01 0.06 -0.04 1.87 2.15 1f9mA1 LYS 70 HB3 0.13 0.05 -0.11 -0.04 1.79 1.82 1f9mA1 LYS 70 HG2 0.14 0.04 -0.27 -0.04 1.46 1.33 1f9mA1 LYS 70 HG3 0.24 -0.09 -0.12 -0.04 1.46 1.44 1f9mA1 LYS 70 HD2 -0.26 -0.01 -0.12 -0.04 1.69 1.26 1f9mA1 LYS 70 HD3 0.02 0.05 -0.18 -0.04 1.68 1.53 1f9mA1 LYS 70 HE2 0.06 -0.02 -0.10 -0.04 2.99 2.89 1f9mA1 LYS 70 HE3 0.01 -0.06 -0.11 -0.04 2.99 2.80 1f9mA1 LEU 71 H 0.06 0.75 0.30 -0.55 8.37 8.92 1f9mA1 LEU 71 HA -0.08 0.22 0.92 -0.75 4.35 4.66 1f9mA1 LEU 71 HB2 -0.20 0.02 -0.21 -0.04 1.64 1.20 1f9mA1 LEU 71 HB3 -0.22 0.00 -0.01 -0.04 1.64 1.37 1f9mA1 LEU 71 HG -0.25 0.00 -0.50 -0.04 1.64 0.85 1f9mA1 LEU 71 HD13 -0.16 0.01 -0.14 -0.04 0.93 0.60 1f9mA1 LEU 71 HD23 -0.33 0.00 -0.21 -0.04 0.89 0.30 1f9mA1 ASP 72 H -0.27 0.23 0.13 -0.55 8.40 7.94 1f9mA1 ASP 72 HA -1.46 0.15 0.56 -0.75 4.63 3.13 1f9mA1 ASP 72 HB2 -0.40 0.06 0.05 -0.04 2.71 2.38 1f9mA1 ASP 72 HB3 -0.27 -0.04 0.19 -0.04 2.70 2.55 1f9mA1 CYS 73 H -0.50 0.95 0.36 -0.55 8.50 8.76 1f9mA1 CYS 73 HA -0.21 0.05 0.52 -0.75 4.58 4.18 1f9mA1 CYS 73 HB2 -0.21 0.04 0.11 -0.04 2.97 2.87 1f9mA1 CYS 73 HB3 -0.15 -0.00 0.04 -0.04 2.97 2.82 1f9mA1 ASN 74 H -0.17 0.35 -0.02 -0.55 8.53 8.15 1f9mA1 ASN 74 HA -0.09 0.24 0.71 -0.75 4.76 4.87 1f9mA1 ASN 74 HB2 -0.07 -0.10 0.18 -0.04 2.88 2.84 1f9mA1 ASN 74 HB3 -0.14 0.03 -0.05 -0.04 2.79 2.60 1f9mA1 ASN 74 HD21 -0.08 0.04 0.04 -0.04 7.03 6.98 1f9mA1 ASN 74 HD22 -0.10 0.04 0.01 -0.04 7.74 7.65 1f9mA1 GLN 75 H -0.04 0.17 0.15 -0.55 8.47 8.21 1f9mA1 GLN 75 HA -0.03 0.14 0.39 -0.75 4.36 4.11 1f9mA1 GLN 75 HB2 -0.01 -0.05 0.17 -0.04 2.15 2.22 1f9mA1 GLN 75 HB3 -0.01 0.07 0.04 -0.04 2.02 2.08 1f9mA1 GLN 75 HG2 -0.01 0.06 0.05 -0.04 2.40 2.46 1f9mA1 GLN 75 HG3 -0.01 -0.04 0.10 -0.04 2.39 2.40 1f9mA1 GLN 75 HE21 0.00 0.03 0.02 -0.04 6.97 6.98 1f9mA1 GLN 75 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 1f9mA1 GLU 76 H -0.04 0.07 -0.05 -0.55 8.60 8.04 1f9mA1 GLU 76 HA -0.02 0.14 0.42 -0.75 4.29 4.08 1f9mA1 GLU 76 HB2 -0.02 0.03 0.13 -0.04 2.09 2.19 1f9mA1 GLU 76 HB3 -0.04 -0.04 0.09 -0.04 1.99 1.96 1f9mA1 GLU 76 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.26 1f9mA1 GLU 76 HG3 -0.01 0.06 0.06 -0.04 2.34 2.41 1f9mA1 ASN 77 H -0.07 0.11 -0.32 -0.55 8.53 7.71 1f9mA1 ASN 77 HA -0.04 0.13 0.78 -0.75 4.76 4.87 1f9mA1 ASN 77 HB2 -0.12 0.12 0.16 -0.04 2.88 3.00 1f9mA1 ASN 77 HB3 -0.11 -0.04 0.15 -0.04 2.79 2.75 1f9mA1 ASN 77 HD21 -0.09 -0.00 0.14 -0.04 7.03 7.04 1f9mA1 ASN 77 HD22 -0.15 0.54 0.23 -0.04 7.74 8.31 1f9mA1 LYS 78 H -0.04 0.41 -0.42 -0.55 8.42 7.81 1f9mA1 LYS 78 HA -0.05 0.04 0.29 -0.75 4.32 3.84 1f9mA1 LYS 78 HB2 -0.03 0.17 0.19 -0.04 1.87 2.15 1f9mA1 LYS 78 HB3 -0.02 -0.04 0.11 -0.04 1.79 1.80 1f9mA1 LYS 78 HG2 -0.02 -0.04 -0.11 -0.04 1.46 1.24 1f9mA1 LYS 78 HG3 -0.03 0.00 -0.02 -0.04 1.46 1.37 1f9mA1 LYS 78 HD2 -0.01 0.03 0.02 -0.04 1.69 1.68 1f9mA1 LYS 78 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1f9mA1 LYS 78 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1f9mA1 LYS 78 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.93 1f9mA1 THR 79 H -0.01 0.18 -0.13 -0.55 8.28 7.78 1f9mA1 THR 79 HA 0.00 0.08 0.37 -0.75 4.39 4.09 1f9mA1 THR 79 HB 0.03 0.06 0.01 -0.04 4.32 4.37 1f9mA1 THR 79 HG23 0.01 0.02 0.05 -0.04 1.22 1.25 1f9mA1 LEU 80 H -0.01 0.17 -0.22 -0.55 8.37 7.76 1f9mA1 LEU 80 HA 0.07 0.12 0.50 -0.75 4.35 4.29 1f9mA1 LEU 80 HB2 0.03 -0.02 0.09 -0.04 1.64 1.70 1f9mA1 LEU 80 HB3 -0.09 0.04 0.06 -0.04 1.64 1.62 1f9mA1 LEU 80 HG -0.30 0.03 -0.26 -0.04 1.64 1.07 1f9mA1 LEU 80 HD13 0.10 0.02 -0.01 -0.04 0.93 0.99 1f9mA1 LEU 80 HD23 -0.34 -0.02 -0.18 -0.04 0.89 0.32 1f9mA1 ALA 81 H -0.08 0.45 -0.07 -0.55 8.40 8.15 1f9mA1 ALA 81 HA -0.14 0.04 0.31 -0.75 4.34 3.79 1f9mA1 ALA 81 HB3 -0.11 0.01 -0.01 -0.04 1.41 1.26 1f9mA1 LYS 82 H -0.03 0.55 -0.16 -0.55 8.42 8.22 1f9mA1 LYS 82 HA -0.02 -0.01 0.42 -0.75 4.32 3.95 1f9mA1 LYS 82 HB2 -0.01 0.11 0.13 -0.04 1.87 2.06 1f9mA1 LYS 82 HB3 0.00 0.03 -0.05 -0.04 1.79 1.73 1f9mA1 LYS 82 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 1f9mA1 LYS 82 HG3 -0.02 -0.02 -0.00 -0.04 1.46 1.38 1f9mA1 LYS 82 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 1f9mA1 LYS 82 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.57 1f9mA1 LYS 82 HE2 0.00 0.04 -0.07 -0.04 2.99 2.93 1f9mA1 LYS 82 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1f9mA1 GLU 83 H 0.02 0.46 -0.12 -0.55 8.60 8.41 1f9mA1 GLU 83 HA 0.05 0.00 0.37 -0.75 4.29 3.96 1f9mA1 GLU 83 HB2 0.09 -0.00 0.15 -0.04 2.09 2.28 1f9mA1 GLU 83 HB3 0.12 0.03 0.19 -0.04 1.99 2.29 1f9mA1 GLU 83 HG2 0.24 0.05 -0.27 -0.04 2.34 2.32 1f9mA1 GLU 83 HG3 0.11 -0.03 0.04 -0.04 2.34 2.43 1f9mA1 LEU 84 H -0.00 0.40 -0.42 -0.55 8.37 7.80 1f9mA1 LEU 84 HA 0.08 0.04 0.52 -0.75 4.35 4.24 1f9mA1 LEU 84 HB2 -0.11 0.05 0.02 -0.04 1.64 1.55 1f9mA1 LEU 84 HB3 -0.08 -0.04 -0.04 -0.04 1.64 1.43 1f9mA1 LEU 84 HG -0.09 0.04 -0.06 -0.04 1.64 1.49 1f9mA1 LEU 84 HD13 -0.66 -0.05 -0.16 -0.04 0.93 0.02 1f9mA1 LEU 84 HD23 0.05 -0.00 -0.07 -0.04 0.89 0.82 1f9mA1 GLY 85 H -0.01 0.25 -0.39 -0.55 8.43 7.74 1f9mA1 GLY 85 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 1f9mA1 GLY 85 HA3 0.00 0.08 0.60 -0.51 4.01 4.18 1f9mA1 ILE 86 H -0.03 0.20 0.13 -0.55 8.25 8.00 1f9mA1 ILE 86 HA -0.04 0.18 0.90 -0.75 4.18 4.46 1f9mA1 ILE 86 HB -0.08 0.05 -0.17 -0.04 1.89 1.65 1f9mA1 ILE 86 HG12 -0.08 -0.04 -0.28 -0.04 1.49 1.06 1f9mA1 ILE 86 HG13 -0.05 -0.04 -0.36 -0.04 1.21 0.72 1f9mA1 ILE 86 HG23 -0.06 0.02 -0.22 -0.04 0.93 0.63 1f9mA1 ILE 86 HD13 -0.10 -0.00 -0.14 -0.04 0.88 0.60 1f9mA1 ARG 87 H -0.03 0.03 0.13 -0.55 8.46 8.04 1f9mA1 ARG 87 HA -0.02 0.19 0.81 -0.75 4.34 4.57 1f9mA1 ARG 87 HB2 -0.01 0.06 -0.13 -0.04 1.90 1.78 1f9mA1 ARG 87 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 1f9mA1 ARG 87 HG2 -0.00 -0.02 -0.19 -0.04 1.67 1.41 1f9mA1 ARG 87 HG3 -0.01 0.00 0.01 -0.04 1.67 1.64 1f9mA1 ARG 87 HD2 -0.00 0.00 -0.05 -0.04 3.22 3.13 1f9mA1 ARG 87 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 1f9mA1 VAL 88 H -0.03 0.15 0.20 -0.55 8.24 8.01 1f9mA1 VAL 88 HA -0.02 0.16 0.75 -0.75 4.13 4.26 1f9mA1 VAL 88 HB -0.00 0.06 -0.21 -0.04 2.12 1.92 1f9mA1 VAL 88 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 1f9mA1 VAL 88 HG23 0.00 0.04 0.02 -0.04 0.95 0.97 1f9mA1 VAL 89 H -0.02 0.17 0.13 -0.55 8.24 7.97 1f9mA1 VAL 89 HA -0.08 0.19 0.82 -0.75 4.13 4.30 1f9mA1 VAL 89 HB -0.04 -0.01 0.16 -0.04 2.12 2.18 1f9mA1 VAL 89 HG13 -0.09 0.02 -0.28 -0.04 0.97 0.59 1f9mA1 VAL 89 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.86 1f9mA1 PRO 90 HA -0.15 0.30 0.57 -0.51 4.44 4.65 1f9mA1 PRO 90 HB2 -0.54 0.11 -0.11 -0.04 2.28 1.70 1f9mA1 PRO 90 HB3 -0.14 -0.05 0.03 -0.04 2.02 1.81 1f9mA1 PRO 90 HG2 0.08 0.05 -0.29 -0.04 2.03 1.84 1f9mA1 PRO 90 HG3 0.05 0.07 -0.19 -0.04 2.03 1.92 1f9mA1 PRO 90 HD2 0.03 -0.01 0.24 -0.04 3.68 3.90 1f9mA1 PRO 90 HD3 0.01 -0.04 0.03 -0.04 3.65 3.61 1f9mA1 THR 91 H -0.31 0.51 0.42 -0.55 8.28 8.36 1f9mA1 THR 91 HA -0.10 0.17 1.10 -0.75 4.39 4.81 1f9mA1 THR 91 HB -0.13 -0.07 0.19 -0.04 4.32 4.27 1f9mA1 THR 91 HG23 -0.04 0.03 -0.12 -0.04 1.22 1.04 1f9mA1 PHE 92 H 0.12 0.76 0.38 -0.55 8.34 9.05 1f9mA1 PHE 92 HA -0.03 0.39 1.22 -0.75 4.62 5.45 1f9mA1 PHE 92 HB2 -0.01 -0.07 0.18 -0.04 3.15 3.21 1f9mA1 PHE 92 HB3 0.02 0.06 -0.02 -0.04 3.06 3.07 1f9mA1 PHE 92 HD2 -0.00 0.11 -0.12 -0.04 7.28 7.23 1f9mA1 PHE 92 HE2 -0.35 0.02 -0.15 -0.04 7.38 6.86 1f9mA1 PHE 92 HZ -0.11 -0.04 -0.13 -0.04 7.32 7.00 1f9mA1 LYS 93 H 0.05 0.53 0.37 -0.55 8.42 8.82 1f9mA1 LYS 93 HA 0.05 0.24 1.07 -0.75 4.32 4.92 1f9mA1 LYS 93 HB2 0.01 -0.10 0.07 -0.04 1.87 1.81 1f9mA1 LYS 93 HB3 0.04 0.06 0.04 -0.04 1.79 1.89 1f9mA1 LYS 93 HG2 -0.05 -0.10 -0.17 -0.04 1.46 1.10 1f9mA1 LYS 93 HG3 -0.08 -0.04 -0.06 -0.04 1.46 1.24 1f9mA1 LYS 93 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 1f9mA1 LYS 93 HD3 0.02 0.03 0.08 -0.04 1.68 1.77 1f9mA1 LYS 93 HE2 -0.03 -0.17 -0.08 -0.04 2.99 2.67 1f9mA1 LYS 93 HE3 -0.05 -0.04 -0.14 -0.04 2.99 2.72 1f9mA1 ILE 94 H 0.04 0.64 0.32 -0.55 8.25 8.70 1f9mA1 ILE 94 HA 0.01 0.29 1.02 -0.75 4.18 4.74 1f9mA1 ILE 94 HB 0.01 -0.10 0.04 -0.04 1.89 1.80 1f9mA1 ILE 94 HG12 -0.04 0.05 -0.25 -0.04 1.49 1.21 1f9mA1 ILE 94 HG13 0.01 0.02 -0.30 -0.04 1.21 0.90 1f9mA1 ILE 94 HG23 -0.03 0.04 -0.15 -0.04 0.93 0.75 1f9mA1 ILE 94 HD13 0.02 -0.01 -0.33 -0.04 0.88 0.52 1f9mA1 LEU 95 H -0.00 0.78 0.38 -0.55 8.37 8.99 1f9mA1 LEU 95 HA 0.05 0.33 1.13 -0.75 4.35 5.11 1f9mA1 LEU 95 HB2 0.01 -0.02 0.01 -0.04 1.64 1.59 1f9mA1 LEU 95 HB3 0.06 -0.08 -0.10 -0.04 1.64 1.48 1f9mA1 LEU 95 HG 0.10 0.03 -0.34 -0.04 1.64 1.38 1f9mA1 LEU 95 HD13 0.10 -0.01 -0.32 -0.04 0.93 0.67 1f9mA1 LEU 95 HD23 0.13 -0.01 -0.29 -0.04 0.89 0.67 1f9mA1 LYS 96 H 0.04 0.59 0.25 -0.55 8.42 8.74 1f9mA1 LYS 96 HA 0.00 0.14 0.54 -0.75 4.32 4.24 1f9mA1 LYS 96 HB2 -0.00 0.04 -0.19 -0.04 1.87 1.68 1f9mA1 LYS 96 HB3 0.01 -0.01 -0.00 -0.04 1.79 1.75 1f9mA1 LYS 96 HG2 0.00 -0.04 -0.08 -0.04 1.46 1.31 1f9mA1 LYS 96 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.39 1f9mA1 LYS 96 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.57 1f9mA1 LYS 96 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1f9mA1 LYS 96 HE2 -0.00 -0.08 -0.10 -0.04 2.99 2.77 1f9mA1 LYS 96 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.84 1f9mA1 GLU 97 H 0.01 0.32 0.12 -0.55 8.60 8.51 1f9mA1 GLU 97 HA 0.01 0.11 0.36 -0.75 4.29 4.02 1f9mA1 GLU 97 HB2 0.02 0.13 0.08 -0.04 2.09 2.27 1f9mA1 GLU 97 HB3 0.01 -0.02 0.17 -0.04 1.99 2.11 1f9mA1 GLU 97 HG2 0.01 -0.06 -0.24 -0.04 2.34 2.02 1f9mA1 GLU 97 HG3 0.01 0.01 -0.07 -0.04 2.34 2.25 1f9mA1 ASN 98 H 0.05 0.09 -0.24 -0.55 8.53 7.88 1f9mA1 ASN 98 HA 0.16 -0.05 0.15 -0.75 4.76 4.26 1f9mA1 ASN 98 HB2 0.04 0.22 -0.37 -0.04 2.88 2.73 1f9mA1 ASN 98 HB3 0.06 -0.04 0.19 -0.04 2.79 2.96 1f9mA1 ASN 98 HD21 0.03 0.04 -0.07 -0.04 7.03 7.00 1f9mA1 ASN 98 HD22 0.04 -0.13 -0.18 -0.04 7.74 7.42 1f9mA1 SER 99 H 0.08 0.21 -0.39 -0.55 8.46 7.81 1f9mA1 SER 99 HA 0.14 0.13 0.93 -0.75 4.49 4.93 1f9mA1 SER 99 HB2 0.05 0.19 -0.01 -0.04 3.95 4.14 1f9mA1 SER 99 HB3 0.05 0.05 -0.10 -0.04 3.93 3.90 1f9mA1 VAL 100 H 0.13 0.15 0.15 -0.55 8.24 8.12 1f9mA1 VAL 100 HA 0.08 0.13 0.68 -0.75 4.13 4.27 1f9mA1 VAL 100 HB 0.09 -0.01 0.20 -0.04 2.12 2.36 1f9mA1 VAL 100 HG13 0.05 0.01 -0.02 -0.04 0.97 0.97 1f9mA1 VAL 100 HG23 0.15 0.01 0.03 -0.04 0.95 1.09 1f9mA1 VAL 101 H 0.04 0.68 0.47 -0.55 8.24 8.88 1f9mA1 VAL 101 HA 0.03 0.19 0.97 -0.75 4.13 4.56 1f9mA1 VAL 101 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 1f9mA1 VAL 101 HG13 0.03 0.04 -0.18 -0.04 0.97 0.81 1f9mA1 VAL 101 HG23 0.01 0.01 -0.23 -0.04 0.95 0.70 1f9mA1 GLY 102 H 0.03 0.28 0.28 -0.55 8.43 8.47 1f9mA1 GLY 102 HA2 0.02 0.07 0.47 -0.51 4.01 4.07 1f9mA1 GLY 102 HA3 0.01 0.07 0.37 -0.51 4.01 3.95 1f9mA1 GLU 103 H 0.02 0.29 0.22 -0.55 8.60 8.59 1f9mA1 GLU 103 HA 0.06 0.32 0.90 -0.75 4.29 4.82 1f9mA1 GLU 103 HB2 0.03 0.10 0.05 -0.04 2.09 2.23 1f9mA1 GLU 103 HB3 0.03 -0.06 -0.06 -0.04 1.99 1.86 1f9mA1 GLU 103 HG2 0.03 -0.10 -0.47 -0.04 2.34 1.76 1f9mA1 GLU 103 HG3 0.03 0.02 -0.12 -0.04 2.34 2.23 1f9mA1 VAL 104 H 0.12 0.64 0.34 -0.55 8.24 8.79 1f9mA1 VAL 104 HA 0.06 0.14 0.89 -0.75 4.13 4.47 1f9mA1 VAL 104 HB 0.17 -0.04 0.11 -0.04 2.12 2.32 1f9mA1 VAL 104 HG13 0.05 0.02 -0.14 -0.04 0.97 0.86 1f9mA1 VAL 104 HG23 -0.00 0.00 -0.26 -0.04 0.95 0.65 1f9mA1 THR 105 H 0.06 0.18 0.13 -0.55 8.28 8.10 1f9mA1 THR 105 HA 0.05 0.14 1.05 -0.75 4.39 4.87 1f9mA1 THR 105 HB 0.03 -0.01 0.13 -0.04 4.32 4.43 1f9mA1 THR 105 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 1f9mA1 GLY 106 H 0.04 0.66 0.30 -0.55 8.43 8.88 1f9mA1 GLY 106 HA2 0.05 0.05 0.27 -0.51 4.01 3.87 1f9mA1 GLY 106 HA3 0.06 0.11 0.61 -0.51 4.01 4.28 1f9mA1 ALA 107 H 0.08 0.14 0.07 -0.55 8.40 8.15 1f9mA1 ALA 107 HA 0.22 0.13 0.44 -0.75 4.34 4.38 1f9mA1 ALA 107 HB3 0.09 0.01 0.17 -0.04 1.41 1.64 1f9mA1 LYS 108 H 0.12 0.62 -0.24 -0.55 8.42 8.36 1f9mA1 LYS 108 HA 0.07 0.14 0.78 -0.75 4.32 4.56 1f9mA1 LYS 108 HB2 0.05 0.12 0.01 -0.04 1.87 2.00 1f9mA1 LYS 108 HB3 0.02 -0.18 0.08 -0.04 1.79 1.67 1f9mA1 LYS 108 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.41 1f9mA1 LYS 108 HG3 0.05 -0.02 -0.29 -0.04 1.46 1.16 1f9mA1 LYS 108 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 1f9mA1 LYS 108 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 1f9mA1 LYS 108 HE2 0.04 0.19 0.07 -0.04 2.99 3.26 1f9mA1 LYS 108 HE3 0.03 -0.02 0.04 -0.04 2.99 3.00 1f9mA1 TYR 109 H 0.16 0.32 -0.07 -0.55 8.29 8.14 1f9mA1 TYR 109 HA -0.10 0.11 0.33 -0.75 4.56 4.14 1f9mA1 TYR 109 HB2 -0.02 0.06 0.05 -0.04 3.06 3.12 1f9mA1 TYR 109 HB3 -0.02 -0.02 0.08 -0.04 2.98 2.99 1f9mA1 TYR 109 HD2 -0.03 -0.01 -0.17 -0.04 7.15 6.90 1f9mA1 TYR 109 HE2 -0.02 0.04 -0.08 -0.04 6.85 6.75 1f9mA1 ASP 110 H 0.12 0.12 -0.11 -0.55 8.40 7.99 1f9mA1 ASP 110 HA 0.05 0.12 0.41 -0.75 4.63 4.45 1f9mA1 ASP 110 HB2 0.05 -0.03 0.07 -0.04 2.71 2.75 1f9mA1 ASP 110 HB3 0.03 0.07 -0.03 -0.04 2.70 2.73 1f9mA1 LYS 111 H -0.01 0.08 -0.23 -0.55 8.42 7.70 1f9mA1 LYS 111 HA -0.03 0.07 0.41 -0.75 4.32 4.02 1f9mA1 LYS 111 HB2 -0.01 0.09 0.05 -0.04 1.87 1.96 1f9mA1 LYS 111 HB3 -0.01 0.05 0.03 -0.04 1.79 1.82 1f9mA1 LYS 111 HG2 0.01 -0.11 0.02 -0.04 1.46 1.35 1f9mA1 LYS 111 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 1f9mA1 LYS 111 HD2 -0.00 0.05 0.03 -0.04 1.69 1.73 1f9mA1 LYS 111 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 1f9mA1 LYS 111 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1f9mA1 LYS 111 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 1f9mA1 LEU 112 H -0.15 0.38 -0.36 -0.55 8.37 7.69 1f9mA1 LEU 112 HA -0.16 0.04 0.39 -0.75 4.35 3.86 1f9mA1 LEU 112 HB2 -0.42 0.01 0.01 -0.04 1.64 1.19 1f9mA1 LEU 112 HB3 -0.47 0.13 0.13 -0.04 1.64 1.39 1f9mA1 LEU 112 HG -0.33 0.01 -0.27 -0.04 1.64 1.00 1f9mA1 LEU 112 HD13 -0.36 -0.01 -0.06 -0.04 0.93 0.46 1f9mA1 LEU 112 HD23 -0.70 -0.01 -0.11 -0.04 0.89 0.04 1f9mA1 LEU 113 H -0.29 0.50 -0.07 -0.55 8.37 7.96 1f9mA1 LEU 113 HA -0.26 0.04 0.39 -0.75 4.35 3.76 1f9mA1 LEU 113 HB2 -0.10 0.12 0.18 -0.04 1.64 1.80 1f9mA1 LEU 113 HB3 -0.09 -0.02 0.01 -0.04 1.64 1.49 1f9mA1 LEU 113 HG -0.10 -0.06 -0.00 -0.04 1.64 1.44 1f9mA1 LEU 113 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 1f9mA1 LEU 113 HD23 -0.93 0.08 0.02 -0.04 0.89 0.03 1f9mA1 GLU 114 H -0.08 0.45 -0.17 -0.55 8.60 8.25 1f9mA1 GLU 114 HA -0.04 0.01 0.37 -0.75 4.29 3.88 1f9mA1 GLU 114 HB2 -0.03 0.11 0.10 -0.04 2.09 2.22 1f9mA1 GLU 114 HB3 -0.02 -0.01 -0.00 -0.04 1.99 1.91 1f9mA1 GLU 114 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1f9mA1 GLU 114 HG3 -0.02 0.10 0.07 -0.04 2.34 2.45 1f9mA1 ALA 115 H -0.08 0.40 -0.33 -0.55 8.40 7.84 1f9mA1 ALA 115 HA -0.03 0.04 0.39 -0.75 4.34 3.98 1f9mA1 ALA 115 HB3 -0.04 0.03 0.02 -0.04 1.41 1.38 1f9mA1 ILE 116 H -0.12 0.40 -0.28 -0.55 8.25 7.70 1f9mA1 ILE 116 HA -0.11 0.07 0.42 -0.75 4.18 3.80 1f9mA1 ILE 116 HB -0.24 0.09 0.16 -0.04 1.89 1.86 1f9mA1 ILE 116 HG12 -0.19 -0.01 -0.08 -0.04 1.49 1.17 1f9mA1 ILE 116 HG13 -0.15 0.06 -0.04 -0.04 1.21 1.04 1f9mA1 ILE 116 HG23 -0.29 -0.00 -0.18 -0.04 0.93 0.42 1f9mA1 ILE 116 HD13 -0.11 -0.03 -0.12 -0.04 0.88 0.58 1f9mA1 GLN 117 H -0.09 0.56 0.02 -0.55 8.47 8.42 1f9mA1 GLN 117 HA 0.02 0.00 0.37 -0.75 4.36 3.99 1f9mA1 GLN 117 HB2 -0.01 0.07 0.10 -0.04 2.15 2.27 1f9mA1 GLN 117 HB3 0.02 -0.05 0.02 -0.04 2.02 1.97 1f9mA1 GLN 117 HG2 -0.06 0.32 0.12 -0.04 2.40 2.75 1f9mA1 GLN 117 HG3 0.00 -0.07 -0.03 -0.04 2.39 2.25 1f9mA1 GLN 117 HE21 0.22 -0.00 -0.02 -0.04 6.97 7.12 1f9mA1 GLN 117 HE22 0.07 -0.03 -0.03 -0.04 7.69 7.65 1f9mA1 ALA 118 H -0.03 0.49 -0.30 -0.55 8.40 8.02 1f9mA1 ALA 118 HA -0.00 -0.06 0.35 -0.75 4.34 3.88 1f9mA1 ALA 118 HB3 -0.01 0.03 0.05 -0.04 1.41 1.43 1f9mA1 ALA 119 H -0.03 0.33 -0.28 -0.55 8.40 7.87 1f9mA1 ALA 119 HA -0.01 0.02 0.36 -0.75 4.34 3.95 1f9mA1 ALA 119 HB3 -0.04 0.00 0.06 -0.04 1.41 1.40 1f9mA1 ARG 120 H -0.01 0.34 -0.27 -0.55 8.46 7.97 1f9mA1 ARG 120 HA 0.01 0.07 0.47 -0.75 4.34 4.13 1f9mA1 ARG 120 HB2 0.04 0.01 0.20 -0.04 1.90 2.11 1f9mA1 ARG 120 HB3 0.04 -0.07 0.02 -0.04 1.80 1.75 1f9mA1 ARG 120 HG2 0.05 0.00 -0.03 -0.04 1.67 1.65 1f9mA1 ARG 120 HG3 0.00 0.20 0.02 -0.04 1.67 1.85 1f9mA1 ARG 120 HD2 0.11 -0.07 -0.17 -0.04 3.22 3.05 1f9mA1 ARG 120 HD3 0.12 -0.04 -0.03 -0.04 3.22 3.23 1f9mA1 SER 121 H 0.01 0.35 0.00 -0.55 8.46 8.28 1f9mA1 SER 121 HA 0.01 0.11 0.43 -0.75 4.49 4.29 1f9mA1 SER 121 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1f9mA1 SER 121 HB3 0.01 -0.05 0.05 -0.04 3.93 3.90