============================================================================= 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. TRP 2 1.040 -2.964 5.313 -20.140 -99.200 -91.000 TRP6 2 1.020 -4.844 6.328 -19.059 -99.200 -91.000 TYR 12 0.840 -9.106 -0.029 -15.505 -99.200 -91.000 PHE 16 1.000 -11.222 7.687 -8.328 -99.200 -91.000 PHE 25 1.000 -5.285 13.430 -5.625 -99.200 -91.000 TRP 49 1.040 1.039 2.567 -4.407 -99.200 -91.000 TRP6 49 1.020 -0.915 3.657 -3.551 -99.200 -91.000 HIS 56 0.900 5.834 7.389 -7.608 -99.200 -91.000 PHE 65 1.000 -8.572 2.199 -7.986 -99.200 -91.000 PHE 70 1.000 -2.522 -1.341 -17.346 -99.200 -91.000 TYR 73 0.840 -9.832 -6.931 -13.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f8hA4 PRO 6 HA 0.06 -0.07 0.12 -0.51 4.44 4.05 1f8hA4 PRO 6 HB2 0.05 0.03 -0.08 -0.04 2.28 2.23 1f8hA4 PRO 6 HB3 0.03 -0.04 0.02 -0.04 2.02 1.99 1f8hA4 PRO 6 HG2 0.02 0.02 -0.16 -0.04 2.03 1.87 1f8hA4 PRO 6 HG3 0.02 -0.03 -0.04 -0.04 2.03 1.93 1f8hA4 PRO 6 HD2 0.03 -0.01 -0.00 -0.04 3.68 3.65 1f8hA4 PRO 6 HD3 0.02 -0.03 0.00 -0.04 3.65 3.61 1f8hA4 TRP 7 H 0.21 0.09 0.00 -0.55 7.97 7.73 1f8hA4 TRP 7 HA -0.07 0.15 0.39 -0.75 4.62 4.34 1f8hA4 TRP 7 HB2 -0.06 -0.04 0.01 -0.04 3.23 3.11 1f8hA4 TRP 7 HB3 -0.08 0.05 0.12 -0.04 3.23 3.28 1f8hA4 TRP 7 HD1 -0.10 -0.10 -0.04 -0.04 7.22 6.94 1f8hA4 TRP 7 HE1 -0.08 0.23 0.19 -0.04 10.20 10.51 1f8hA4 TRP 7 HE3 -0.07 -0.05 0.04 -0.04 7.59 7.47 1f8hA4 TRP 7 HZ2 -0.01 0.05 0.08 -0.04 7.44 7.51 1f8hA4 TRP 7 HZ3 -0.06 -0.07 -0.03 -0.04 7.13 6.93 1f8hA4 TRP 7 HH2 -0.03 -0.06 0.06 -0.04 7.19 7.12 1f8hA4 ALA 8 H 0.07 0.59 0.11 -0.55 8.40 8.61 1f8hA4 ALA 8 HA -0.20 -0.04 0.33 -0.75 4.34 3.67 1f8hA4 ALA 8 HB3 -0.45 -0.04 0.19 -0.04 1.41 1.07 1f8hA4 VAL 9 H -1.56 0.03 -0.59 -0.55 8.24 5.57 1f8hA4 VAL 9 HA -0.73 0.05 0.74 -0.75 4.13 3.43 1f8hA4 VAL 9 HB -3.48 0.01 0.09 -0.04 2.12 -1.30 1f8hA4 VAL 9 HG13 -0.77 -0.01 -0.14 -0.04 0.97 0.00 1f8hA4 VAL 9 HG23 -0.76 -0.01 -0.15 -0.04 0.95 -0.01 1f8hA4 LYS 10 H -0.45 0.09 0.17 -0.55 8.42 7.68 1f8hA4 LYS 10 HA -0.19 0.26 0.66 -0.75 4.32 4.30 1f8hA4 LYS 10 HB2 -0.22 0.07 0.16 -0.04 1.87 1.84 1f8hA4 LYS 10 HB3 -0.16 -0.24 0.14 -0.04 1.79 1.49 1f8hA4 LYS 10 HG2 -0.08 0.02 0.12 -0.04 1.46 1.48 1f8hA4 LYS 10 HG3 -0.12 0.13 -0.04 -0.04 1.46 1.39 1f8hA4 LYS 10 HD2 -0.08 0.06 0.02 -0.04 1.69 1.65 1f8hA4 LYS 10 HD3 -0.09 -0.10 0.06 -0.04 1.68 1.51 1f8hA4 LYS 10 HE2 -0.05 0.00 0.03 -0.04 2.99 2.93 1f8hA4 LYS 10 HE3 -0.05 -0.01 0.06 -0.04 2.99 2.95 1f8hA4 PRO 11 HA -0.08 0.15 0.41 -0.51 4.44 4.40 1f8hA4 PRO 11 HB2 -0.05 0.07 -0.00 -0.04 2.28 2.25 1f8hA4 PRO 11 HB3 -0.02 0.08 0.11 -0.04 2.02 2.15 1f8hA4 PRO 11 HG2 -0.06 0.00 0.12 -0.04 2.03 2.05 1f8hA4 PRO 11 HG3 -0.03 0.11 0.10 -0.04 2.03 2.17 1f8hA4 PRO 11 HD2 -0.09 0.10 0.26 -0.04 3.68 3.91 1f8hA4 PRO 11 HD3 -0.04 0.23 0.22 -0.04 3.65 4.01 1f8hA4 GLU 12 H -0.14 0.17 -0.08 -0.55 8.60 8.00 1f8hA4 GLU 12 HA -0.11 0.15 0.49 -0.75 4.29 4.06 1f8hA4 GLU 12 HB2 -0.10 0.08 0.06 -0.04 2.09 2.09 1f8hA4 GLU 12 HB3 -0.09 0.03 0.10 -0.04 1.99 1.99 1f8hA4 GLU 12 HG2 -0.17 -0.26 0.07 -0.04 2.34 1.93 1f8hA4 GLU 12 HG3 -0.16 0.08 -0.20 -0.04 2.34 2.02 1f8hA4 ASP 13 H -0.29 0.03 -0.31 -0.55 8.40 7.28 1f8hA4 ASP 13 HA -0.47 0.16 0.56 -0.75 4.63 4.13 1f8hA4 ASP 13 HB2 -0.45 -0.17 0.21 -0.04 2.71 2.26 1f8hA4 ASP 13 HB3 -0.62 0.08 0.05 -0.04 2.70 2.17 1f8hA4 LYS 14 H -0.44 0.60 -0.12 -0.55 8.42 7.90 1f8hA4 LYS 14 HA -0.35 0.05 0.45 -0.75 4.32 3.72 1f8hA4 LYS 14 HB2 -0.39 0.16 -0.00 -0.04 1.87 1.60 1f8hA4 LYS 14 HB3 -0.14 0.01 0.01 -0.04 1.79 1.63 1f8hA4 LYS 14 HG2 0.05 -0.04 0.12 -0.04 1.46 1.54 1f8hA4 LYS 14 HG3 0.07 0.03 0.02 -0.04 1.46 1.54 1f8hA4 LYS 14 HD2 0.09 0.02 -0.07 -0.04 1.69 1.68 1f8hA4 LYS 14 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.54 1f8hA4 LYS 14 HE2 0.09 -0.07 -0.12 -0.04 2.99 2.85 1f8hA4 LYS 14 HE3 0.50 0.04 0.01 -0.04 2.99 3.50 1f8hA4 ALA 15 H -0.24 0.14 -0.77 -0.55 8.40 6.98 1f8hA4 ALA 15 HA -0.04 0.06 0.50 -0.75 4.34 4.11 1f8hA4 ALA 15 HB3 -0.07 0.02 0.12 -0.04 1.41 1.43 1f8hA4 LYS 16 H -0.17 0.31 -0.19 -0.55 8.42 7.81 1f8hA4 LYS 16 HA 0.07 0.09 0.49 -0.75 4.32 4.21 1f8hA4 LYS 16 HB2 0.07 0.01 0.10 -0.04 1.87 2.01 1f8hA4 LYS 16 HB3 -0.06 0.10 0.18 -0.04 1.79 1.97 1f8hA4 LYS 16 HG2 -0.15 0.24 0.10 -0.04 1.46 1.60 1f8hA4 LYS 16 HG3 0.47 -0.03 -0.37 -0.04 1.46 1.49 1f8hA4 LYS 16 HD2 0.29 0.00 -0.03 -0.04 1.69 1.91 1f8hA4 LYS 16 HD3 0.06 -0.00 0.01 -0.04 1.68 1.70 1f8hA4 LYS 16 HE2 -0.15 0.08 0.11 -0.04 2.99 2.98 1f8hA4 LYS 16 HE3 -0.08 -0.05 0.05 -0.04 2.99 2.88 1f8hA4 TYR 17 H 0.01 0.24 -0.46 -0.55 8.29 7.53 1f8hA4 TYR 17 HA 0.26 0.09 0.45 -0.75 4.56 4.61 1f8hA4 TYR 17 HB2 0.07 0.08 0.15 -0.04 3.06 3.32 1f8hA4 TYR 17 HB3 0.24 -0.00 -0.02 -0.04 2.98 3.16 1f8hA4 TYR 17 HD2 0.06 -0.15 -0.14 -0.04 7.15 6.89 1f8hA4 TYR 17 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.75 1f8hA4 ASP 18 H 0.15 0.40 -0.37 -0.55 8.40 8.04 1f8hA4 ASP 18 HA 0.12 -0.01 0.41 -0.75 4.63 4.39 1f8hA4 ASP 18 HB2 0.01 0.16 0.17 -0.04 2.71 3.00 1f8hA4 ASP 18 HB3 0.05 0.17 0.12 -0.04 2.70 3.00 1f8hA4 ALA 19 H 0.15 0.26 -0.64 -0.55 8.40 7.62 1f8hA4 ALA 19 HA 0.08 0.07 0.45 -0.75 4.34 4.19 1f8hA4 ALA 19 HB3 0.08 0.06 0.07 -0.04 1.41 1.59 1f8hA4 ILE 20 H 0.20 0.27 -0.31 -0.55 8.25 7.85 1f8hA4 ILE 20 HA 0.08 0.12 0.52 -0.75 4.18 4.14 1f8hA4 ILE 20 HB 0.43 0.08 0.19 -0.04 1.89 2.54 1f8hA4 ILE 20 HG12 0.19 0.00 0.01 -0.04 1.49 1.65 1f8hA4 ILE 20 HG13 0.19 -0.05 -0.03 -0.04 1.21 1.28 1f8hA4 ILE 20 HG23 0.40 -0.00 -0.11 -0.04 0.93 1.18 1f8hA4 ILE 20 HD13 0.32 0.04 -0.04 -0.04 0.88 1.16 1f8hA4 PHE 21 H 0.06 0.61 -0.09 -0.55 8.34 8.36 1f8hA4 PHE 21 HA -1.46 0.07 0.37 -0.75 4.62 2.84 1f8hA4 PHE 21 HB2 -0.95 -0.04 -0.06 -0.04 3.15 2.06 1f8hA4 PHE 21 HB3 -0.21 0.18 0.15 -0.04 3.06 3.14 1f8hA4 PHE 21 HD2 -0.13 0.17 -0.15 -0.04 7.28 7.14 1f8hA4 PHE 21 HE2 -0.08 -0.01 -0.18 -0.04 7.38 7.07 1f8hA4 PHE 21 HZ -0.09 -0.10 -0.08 -0.04 7.32 7.01 1f8hA4 ASP 22 H 0.09 0.45 -0.38 -0.55 8.40 8.02 1f8hA4 ASP 22 HA -0.46 0.01 0.57 -0.75 4.63 3.99 1f8hA4 ASP 22 HB2 0.26 -0.06 0.14 -0.04 2.71 3.00 1f8hA4 ASP 22 HB3 0.06 0.13 0.14 -0.04 2.70 2.99 1f8hA4 SER 23 H -0.15 0.15 -0.92 -0.55 8.46 7.00 1f8hA4 SER 23 HA -0.05 0.07 0.56 -0.75 4.49 4.32 1f8hA4 SER 23 HB2 -0.02 0.07 0.29 -0.04 3.95 4.24 1f8hA4 SER 23 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.86 1f8hA4 LEU 24 H -0.24 0.13 -0.52 -0.55 8.37 7.20 1f8hA4 LEU 24 HA -0.07 0.15 0.71 -0.75 4.35 4.39 1f8hA4 LEU 24 HB2 -0.20 -0.01 -0.12 -0.04 1.64 1.26 1f8hA4 LEU 24 HB3 -0.05 -0.06 0.08 -0.04 1.64 1.56 1f8hA4 LEU 24 HG -0.23 0.09 -0.00 -0.04 1.64 1.46 1f8hA4 LEU 24 HD13 -0.18 -0.03 -0.13 -0.04 0.93 0.54 1f8hA4 LEU 24 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 1f8hA4 SER 25 H -0.23 0.01 -0.39 -0.55 8.46 7.31 1f8hA4 SER 25 HA -0.14 0.04 0.35 -0.75 4.49 3.98 1f8hA4 SER 25 HB2 -0.06 0.07 0.55 -0.04 3.95 4.47 1f8hA4 SER 25 HB3 -0.06 -0.07 0.09 -0.04 3.93 3.85 1f8hA4 PRO 26 HA -0.24 0.24 0.43 -0.51 4.44 4.35 1f8hA4 PRO 26 HB2 -0.01 -0.23 -0.07 -0.04 2.28 1.93 1f8hA4 PRO 26 HB3 -1.15 0.07 -0.08 -0.04 2.02 0.82 1f8hA4 PRO 26 HG2 -0.07 -0.01 0.06 -0.04 2.03 1.97 1f8hA4 PRO 26 HG3 -0.31 0.04 0.02 -0.04 2.03 1.74 1f8hA4 PRO 26 HD2 -0.16 0.13 0.24 -0.04 3.68 3.86 1f8hA4 PRO 26 HD3 -0.43 0.11 0.26 -0.04 3.65 3.55 1f8hA4 VAL 27 H 0.09 0.53 0.31 -0.55 8.24 8.62 1f8hA4 VAL 27 HA 0.06 0.21 0.94 -0.75 4.13 4.58 1f8hA4 VAL 27 HB 0.13 -0.02 0.20 -0.04 2.12 2.40 1f8hA4 VAL 27 HG13 0.06 0.01 -0.05 -0.04 0.97 0.95 1f8hA4 VAL 27 HG23 0.03 0.03 -0.21 -0.04 0.95 0.76 1f8hA4 ASN 28 H 0.09 0.27 0.07 -0.55 8.53 8.42 1f8hA4 ASN 28 HA 0.11 0.05 0.31 -0.75 4.76 4.48 1f8hA4 ASN 28 HB2 0.15 -0.04 -0.29 -0.04 2.88 2.66 1f8hA4 ASN 28 HB3 0.40 0.25 0.11 -0.04 2.79 3.51 1f8hA4 ASN 28 HD21 0.40 0.00 0.21 -0.04 7.03 7.60 1f8hA4 ASN 28 HD22 0.20 -0.01 0.07 -0.04 7.74 7.97 1f8hA4 GLY 29 H 0.12 -0.04 -0.72 -0.55 8.43 7.24 1f8hA4 GLY 29 HA2 0.14 -0.01 0.22 -0.51 4.01 3.84 1f8hA4 GLY 29 HA3 -0.21 0.19 0.76 -0.51 4.01 4.24 1f8hA4 PHE 30 H 0.19 -0.05 -0.08 -0.55 8.34 7.85 1f8hA4 PHE 30 HA 0.20 0.07 0.62 -0.75 4.62 4.75 1f8hA4 PHE 30 HB2 0.08 0.21 0.00 -0.04 3.15 3.40 1f8hA4 PHE 30 HB3 0.10 -0.02 -0.20 -0.04 3.06 2.91 1f8hA4 PHE 30 HD2 0.08 0.03 -0.27 -0.04 7.28 7.08 1f8hA4 PHE 30 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.32 1f8hA4 PHE 30 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.27 1f8hA4 LEU 31 H 0.33 0.16 -0.02 -0.55 8.37 8.28 1f8hA4 LEU 31 HA 0.06 0.26 0.91 -0.75 4.35 4.82 1f8hA4 LEU 31 HB2 0.32 0.08 0.19 -0.04 1.64 2.19 1f8hA4 LEU 31 HB3 0.20 0.02 -0.06 -0.04 1.64 1.76 1f8hA4 LEU 31 HG -0.35 -0.10 -0.21 -0.04 1.64 0.94 1f8hA4 LEU 31 HD13 -0.57 0.04 -0.01 -0.04 0.93 0.35 1f8hA4 LEU 31 HD23 -0.33 0.07 -0.17 -0.04 0.89 0.42 1f8hA4 SER 32 H 0.12 0.26 0.17 -0.55 8.46 8.46 1f8hA4 SER 32 HA 0.25 0.31 0.77 -0.75 4.49 5.07 1f8hA4 SER 32 HB2 0.09 0.12 0.16 -0.04 3.95 4.28 1f8hA4 SER 32 HB3 0.09 0.10 0.15 -0.04 3.93 4.23 1f8hA4 GLY 33 H 0.21 0.60 0.27 -0.55 8.43 8.95 1f8hA4 GLY 33 HA2 0.19 -0.02 0.31 -0.51 4.01 3.98 1f8hA4 GLY 33 HA3 -0.43 0.21 0.32 -0.51 4.01 3.60 1f8hA4 ASP 34 H 0.03 0.01 -0.71 -0.55 8.40 7.18 1f8hA4 ASP 34 HA -0.02 0.08 0.38 -0.75 4.63 4.32 1f8hA4 ASP 34 HB2 -0.00 -0.01 0.06 -0.04 2.71 2.71 1f8hA4 ASP 34 HB3 0.03 0.00 0.00 -0.04 2.70 2.69 1f8hA4 LYS 35 H 0.11 0.82 -0.09 -0.55 8.42 8.71 1f8hA4 LYS 35 HA 0.05 0.17 0.67 -0.75 4.32 4.46 1f8hA4 LYS 35 HB2 0.11 -0.08 0.11 -0.04 1.87 1.98 1f8hA4 LYS 35 HB3 0.02 0.04 0.03 -0.04 1.79 1.83 1f8hA4 LYS 35 HG2 -0.00 0.17 0.04 -0.04 1.46 1.63 1f8hA4 LYS 35 HG3 0.04 -0.13 -0.07 -0.04 1.46 1.25 1f8hA4 LYS 35 HD2 0.04 -0.14 0.14 -0.04 1.69 1.69 1f8hA4 LYS 35 HD3 0.01 -0.16 0.13 -0.04 1.68 1.62 1f8hA4 LYS 35 HE2 -0.03 0.13 0.11 -0.04 2.99 3.16 1f8hA4 LYS 35 HE3 -0.07 0.24 -0.15 -0.04 2.99 2.97 1f8hA4 VAL 36 H 0.25 0.30 -0.13 -0.55 8.24 8.11 1f8hA4 VAL 36 HA 0.41 0.11 0.45 -0.75 4.13 4.35 1f8hA4 VAL 36 HB 0.52 -0.04 0.02 -0.04 2.12 2.59 1f8hA4 VAL 36 HG13 0.26 -0.01 -0.19 -0.04 0.97 0.99 1f8hA4 VAL 36 HG23 0.61 -0.00 -0.19 -0.04 0.95 1.33 1f8hA4 LYS 37 H 0.10 0.75 0.11 -0.55 8.42 8.82 1f8hA4 LYS 37 HA 0.01 -0.05 0.31 -0.75 4.32 3.83 1f8hA4 LYS 37 HB2 -0.10 -0.03 0.10 -0.04 1.87 1.79 1f8hA4 LYS 37 HB3 -0.02 0.10 0.12 -0.04 1.79 1.95 1f8hA4 LYS 37 HG2 -0.03 0.02 -0.19 -0.04 1.46 1.22 1f8hA4 LYS 37 HG3 -0.04 -0.09 -0.08 -0.04 1.46 1.21 1f8hA4 LYS 37 HD2 -0.12 -0.00 -0.04 -0.04 1.69 1.48 1f8hA4 LYS 37 HD3 -0.08 0.01 -0.06 -0.04 1.68 1.51 1f8hA4 LYS 37 HE2 -0.05 -0.03 -0.06 -0.04 2.99 2.81 1f8hA4 LYS 37 HE3 -0.07 -0.01 -0.04 -0.04 2.99 2.83 1f8hA4 PRO 38 HA 0.01 0.03 0.38 -0.51 4.44 4.35 1f8hA4 PRO 38 HB2 0.03 0.04 -0.06 -0.04 2.28 2.24 1f8hA4 PRO 38 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 1f8hA4 PRO 38 HG2 0.06 0.26 -0.05 -0.04 2.03 2.26 1f8hA4 PRO 38 HG3 0.03 0.17 0.10 -0.04 2.03 2.29 1f8hA4 PRO 38 HD2 0.08 -0.17 -1.19 -0.04 3.68 2.35 1f8hA4 PRO 38 HD3 0.02 0.13 -0.06 -0.04 3.65 3.70 1f8hA4 VAL 39 H 0.10 0.30 -0.37 -0.55 8.24 7.72 1f8hA4 VAL 39 HA 0.07 0.02 0.38 -0.75 4.13 3.84 1f8hA4 VAL 39 HB 0.22 0.05 0.32 -0.04 2.12 2.66 1f8hA4 VAL 39 HG13 0.10 -0.03 -0.21 -0.04 0.97 0.78 1f8hA4 VAL 39 HG23 0.27 0.08 0.03 -0.04 0.95 1.29 1f8hA4 LEU 40 H 0.03 0.62 -0.34 -0.55 8.37 8.14 1f8hA4 LEU 40 HA -0.08 0.10 0.59 -0.75 4.35 4.20 1f8hA4 LEU 40 HB2 0.00 0.11 0.03 -0.04 1.64 1.74 1f8hA4 LEU 40 HB3 -0.04 -0.10 0.01 -0.04 1.64 1.47 1f8hA4 LEU 40 HG 0.00 0.14 -0.15 -0.04 1.64 1.59 1f8hA4 LEU 40 HD13 0.12 -0.04 -0.21 -0.04 0.93 0.76 1f8hA4 LEU 40 HD23 -0.16 0.00 -0.16 -0.04 0.89 0.53 1f8hA4 LEU 41 H -0.01 0.49 -0.05 -0.55 8.37 8.26 1f8hA4 LEU 41 HA -0.03 0.08 0.44 -0.75 4.35 4.09 1f8hA4 LEU 41 HB2 -0.01 0.01 0.18 -0.04 1.64 1.78 1f8hA4 LEU 41 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.59 1f8hA4 LEU 41 HG -0.02 0.13 0.04 -0.04 1.64 1.75 1f8hA4 LEU 41 HD13 -0.02 -0.05 -0.23 -0.04 0.93 0.59 1f8hA4 LEU 41 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.77 1f8hA4 ASN 42 H -0.02 0.26 -0.70 -0.55 8.53 7.52 1f8hA4 ASN 42 HA -0.02 0.09 0.62 -0.75 4.76 4.69 1f8hA4 ASN 42 HB2 0.00 0.04 0.05 -0.04 2.88 2.93 1f8hA4 ASN 42 HB3 -0.02 0.15 0.03 -0.04 2.79 2.91 1f8hA4 ASN 42 HD21 0.01 0.04 -0.02 -0.04 7.03 7.02 1f8hA4 ASN 42 HD22 0.01 -0.06 -0.01 -0.04 7.74 7.64 1f8hA4 SER 43 H -0.07 0.31 -0.46 -0.55 8.46 7.71 1f8hA4 SER 43 HA -0.12 0.08 0.42 -0.75 4.49 4.12 1f8hA4 SER 43 HB2 -0.20 -0.02 0.06 -0.04 3.95 3.74 1f8hA4 SER 43 HB3 -0.14 0.07 0.13 -0.04 3.93 3.95 1f8hA4 LYS 44 H -0.04 0.15 -0.89 -0.55 8.42 7.09 1f8hA4 LYS 44 HA -0.02 -0.01 0.22 -0.75 4.32 3.75 1f8hA4 LYS 44 HB2 -0.02 -0.03 -0.53 -0.04 1.87 1.25 1f8hA4 LYS 44 HB3 -0.02 0.15 0.18 -0.04 1.79 2.06 1f8hA4 LYS 44 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.45 1f8hA4 LYS 44 HG3 -0.01 -0.04 0.10 -0.04 1.46 1.46 1f8hA4 LYS 44 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1f8hA4 LYS 44 HD3 -0.00 0.03 -0.05 -0.04 1.68 1.61 1f8hA4 LYS 44 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1f8hA4 LYS 44 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1f8hA4 LEU 45 H -0.05 -0.02 -0.65 -0.55 8.37 7.11 1f8hA4 LEU 45 HA -0.03 0.16 0.64 -0.75 4.35 4.37 1f8hA4 LEU 45 HB2 -0.06 0.00 -0.02 -0.04 1.64 1.53 1f8hA4 LEU 45 HB3 -0.04 -0.11 0.00 -0.04 1.64 1.45 1f8hA4 LEU 45 HG -0.06 0.17 -0.24 -0.04 1.64 1.47 1f8hA4 LEU 45 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.74 1f8hA4 LEU 45 HD23 -0.03 0.01 0.00 -0.04 0.89 0.83 1f8hA4 PRO 46 HA -0.02 0.20 0.47 -0.51 4.44 4.58 1f8hA4 PRO 46 HB2 -0.02 -0.16 0.13 -0.04 2.28 2.19 1f8hA4 PRO 46 HB3 -0.02 0.15 0.13 -0.04 2.02 2.24 1f8hA4 PRO 46 HG2 -0.02 -0.15 0.08 -0.04 2.03 1.90 1f8hA4 PRO 46 HG3 -0.02 0.15 0.10 -0.04 2.03 2.22 1f8hA4 PRO 46 HD2 -0.03 0.09 0.22 -0.04 3.68 3.93 1f8hA4 PRO 46 HD3 -0.02 0.31 0.23 -0.04 3.65 4.13 1f8hA4 VAL 47 H -0.02 0.23 0.16 -0.55 8.24 8.06 1f8hA4 VAL 47 HA -0.03 0.12 0.40 -0.75 4.13 3.87 1f8hA4 VAL 47 HB -0.02 0.00 0.14 -0.04 2.12 2.20 1f8hA4 VAL 47 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.84 1f8hA4 VAL 47 HG23 -0.04 0.04 0.02 -0.04 0.95 0.93 1f8hA4 ASP 48 H -0.02 0.04 -0.62 -0.55 8.40 7.26 1f8hA4 ASP 48 HA -0.01 0.14 0.46 -0.75 4.63 4.47 1f8hA4 ASP 48 HB2 -0.01 0.02 0.03 -0.04 2.71 2.71 1f8hA4 ASP 48 HB3 -0.01 0.08 0.03 -0.04 2.70 2.76 1f8hA4 ILE 49 H -0.02 0.27 -0.22 -0.55 8.25 7.73 1f8hA4 ILE 49 HA -0.03 0.20 0.62 -0.75 4.18 4.22 1f8hA4 ILE 49 HB -0.04 0.08 0.02 -0.04 1.89 1.91 1f8hA4 ILE 49 HG12 -0.03 -0.11 0.09 -0.04 1.49 1.40 1f8hA4 ILE 49 HG13 -0.03 0.14 0.05 -0.04 1.21 1.33 1f8hA4 ILE 49 HG23 -0.06 0.03 0.02 -0.04 0.93 0.88 1f8hA4 ILE 49 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 1f8hA4 LEU 50 H -0.02 0.32 -0.11 -0.55 8.37 8.01 1f8hA4 LEU 50 HA -0.01 0.11 0.46 -0.75 4.35 4.16 1f8hA4 LEU 50 HB2 -0.02 -0.01 -0.03 -0.04 1.64 1.55 1f8hA4 LEU 50 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.56 1f8hA4 LEU 50 HG -0.03 0.26 -0.05 -0.04 1.64 1.78 1f8hA4 LEU 50 HD13 -0.03 0.00 -0.43 -0.04 0.93 0.43 1f8hA4 LEU 50 HD23 -0.06 0.05 -0.09 -0.04 0.89 0.75 1f8hA4 GLY 51 H -0.00 0.27 -0.47 -0.55 8.43 7.69 1f8hA4 GLY 51 HA2 0.00 0.02 0.44 -0.51 4.01 3.97 1f8hA4 GLY 51 HA3 0.00 0.14 0.32 -0.51 4.01 3.96 1f8hA4 ARG 52 H 0.02 0.07 -0.81 -0.55 8.46 7.19 1f8hA4 ARG 52 HA 0.05 0.09 0.67 -0.75 4.34 4.40 1f8hA4 ARG 52 HB2 0.00 0.29 0.12 -0.04 1.90 2.27 1f8hA4 ARG 52 HB3 -0.01 0.08 -0.11 -0.04 1.80 1.73 1f8hA4 ARG 52 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.58 1f8hA4 ARG 52 HG3 0.02 -0.08 -0.08 -0.04 1.67 1.49 1f8hA4 ARG 52 HD2 -0.00 0.24 -0.08 -0.04 3.22 3.33 1f8hA4 ARG 52 HD3 0.01 -0.28 -0.73 -0.04 3.22 2.18 1f8hA4 VAL 53 H 0.01 0.47 -0.09 -0.55 8.24 8.08 1f8hA4 VAL 53 HA -0.07 0.08 0.35 -0.75 4.13 3.74 1f8hA4 VAL 53 HB -0.03 -0.09 0.20 -0.04 2.12 2.16 1f8hA4 VAL 53 HG13 -0.14 -0.04 -0.19 -0.04 0.97 0.56 1f8hA4 VAL 53 HG23 -0.12 -0.06 -0.17 -0.04 0.95 0.56 1f8hA4 TRP 54 H 0.19 0.47 -0.27 -0.55 7.97 7.81 1f8hA4 TRP 54 HA -0.08 0.01 0.32 -0.75 4.62 4.11 1f8hA4 TRP 54 HB2 -0.06 -0.02 0.01 -0.04 3.23 3.12 1f8hA4 TRP 54 HB3 -0.05 0.16 0.06 -0.04 3.23 3.37 1f8hA4 TRP 54 HD1 -0.06 0.08 -0.39 -0.04 7.22 6.81 1f8hA4 TRP 54 HE1 -0.05 -0.01 -0.08 -0.04 10.20 10.02 1f8hA4 TRP 54 HE3 -0.00 0.04 -0.13 -0.04 7.59 7.46 1f8hA4 TRP 54 HZ2 0.02 -0.22 -0.08 -0.04 7.44 7.13 1f8hA4 TRP 54 HZ3 0.09 -0.05 -0.27 -0.04 7.13 6.86 1f8hA4 TRP 54 HH2 0.07 0.09 -0.96 -0.04 7.19 6.35 1f8hA4 GLU 55 H 0.29 0.25 -0.41 -0.55 8.60 8.17 1f8hA4 GLU 55 HA 0.04 -0.01 0.38 -0.75 4.29 3.95 1f8hA4 GLU 55 HB2 0.10 0.06 0.17 -0.04 2.09 2.38 1f8hA4 GLU 55 HB3 0.12 0.01 0.05 -0.04 1.99 2.12 1f8hA4 GLU 55 HG2 0.42 -0.17 0.06 -0.04 2.34 2.61 1f8hA4 GLU 55 HG3 0.14 0.30 0.20 -0.04 2.34 2.94 1f8hA4 LEU 56 H 0.01 0.56 -0.15 -0.55 8.37 8.25 1f8hA4 LEU 56 HA 0.02 -0.02 0.24 -0.75 4.35 3.83 1f8hA4 LEU 56 HB2 -0.02 0.13 -0.01 -0.04 1.64 1.71 1f8hA4 LEU 56 HB3 0.03 -0.09 -0.06 -0.04 1.64 1.48 1f8hA4 LEU 56 HG 0.03 -0.08 -0.03 -0.04 1.64 1.52 1f8hA4 LEU 56 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 1f8hA4 LEU 56 HD23 0.04 0.02 -0.63 -0.04 0.89 0.28 1f8hA4 SER 57 H -0.15 0.03 -1.34 -0.55 8.46 6.45 1f8hA4 SER 57 HA -0.06 -0.01 0.46 -0.75 4.49 4.13 1f8hA4 SER 57 HB2 -0.16 0.03 -0.08 -0.04 3.95 3.70 1f8hA4 SER 57 HB3 -0.33 0.03 0.28 -0.04 3.93 3.87 1f8hA4 ASP 58 H -0.59 1.11 0.19 -0.55 8.40 8.56 1f8hA4 ASP 58 HA -0.51 -0.15 0.49 -0.75 4.63 3.71 1f8hA4 ASP 58 HB2 -0.76 0.28 0.26 -0.04 2.71 2.44 1f8hA4 ASP 58 HB3 -0.80 -0.08 0.24 -0.04 2.70 2.02 1f8hA4 ILE 59 H -0.12 0.14 0.44 -0.55 8.25 8.16 1f8hA4 ILE 59 HA 0.05 0.19 0.40 -0.75 4.18 4.07 1f8hA4 ILE 59 HB 0.00 -0.17 0.17 -0.04 1.89 1.86 1f8hA4 ILE 59 HG12 -0.05 0.34 0.30 -0.04 1.49 2.04 1f8hA4 ILE 59 HG13 -0.03 -0.13 0.12 -0.04 1.21 1.12 1f8hA4 ILE 59 HG23 0.00 -0.00 -0.01 -0.04 0.93 0.88 1f8hA4 ILE 59 HD13 0.00 0.03 0.04 -0.04 0.88 0.91 1f8hA4 ASP 60 H 0.05 -0.10 -0.07 -0.55 8.40 7.73 1f8hA4 ASP 60 HA 0.15 0.28 0.80 -0.75 4.63 5.11 1f8hA4 ASP 60 HB2 0.09 0.06 0.03 -0.04 2.71 2.86 1f8hA4 ASP 60 HB3 0.10 0.02 -0.02 -0.04 2.70 2.76 1f8hA4 HIS 61 H 0.03 -0.09 -0.17 -0.55 8.41 7.64 1f8hA4 HIS 61 HA 0.15 -0.01 0.34 -0.75 4.63 4.35 1f8hA4 HIS 61 HB2 0.06 0.31 0.06 -0.04 3.26 3.66 1f8hA4 HIS 61 HB3 0.12 -0.05 0.18 -0.04 3.20 3.40 1f8hA4 HIS 61 HD2 0.10 -0.08 0.00 -0.04 6.97 6.95 1f8hA4 HIS 61 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 1f8hA4 ASP 62 H 0.14 -0.01 -0.10 -0.55 8.40 7.88 1f8hA4 ASP 62 HA 0.11 0.25 0.60 -0.75 4.63 4.83 1f8hA4 ASP 62 HB2 -0.00 0.05 0.07 -0.04 2.71 2.78 1f8hA4 ASP 62 HB3 0.05 0.04 -0.06 -0.04 2.70 2.69 1f8hA4 GLY 63 H 0.37 0.00 -0.28 -0.55 8.43 7.98 1f8hA4 GLY 63 HA2 0.52 0.05 0.26 -0.51 4.01 4.33 1f8hA4 GLY 63 HA3 0.21 0.20 0.66 -0.51 4.01 4.57 1f8hA4 MET 64 H 0.34 0.01 0.02 -0.55 8.47 8.28 1f8hA4 MET 64 HA 0.59 0.20 0.82 -0.75 4.52 5.37 1f8hA4 MET 64 HB2 0.30 -0.10 -0.21 -0.04 2.15 2.11 1f8hA4 MET 64 HB3 0.33 0.00 -0.18 -0.04 2.03 2.14 1f8hA4 MET 64 HG2 0.20 0.07 -0.29 -0.04 2.63 2.58 1f8hA4 MET 64 HG3 0.18 -0.06 -1.06 -0.04 2.56 1.58 1f8hA4 MET 64 HE3 0.11 -0.01 -0.20 -0.04 2.10 1.95 1f8hA4 LEU 65 H 0.28 0.61 0.25 -0.55 8.37 8.97 1f8hA4 LEU 65 HA -0.11 0.14 0.90 -0.75 4.35 4.52 1f8hA4 LEU 65 HB2 0.40 0.01 0.07 -0.04 1.64 2.07 1f8hA4 LEU 65 HB3 0.21 0.01 -0.11 -0.04 1.64 1.71 1f8hA4 LEU 65 HG -0.92 -0.09 -0.44 -0.04 1.64 0.16 1f8hA4 LEU 65 HD13 -0.02 0.03 -0.15 -0.04 0.93 0.74 1f8hA4 LEU 65 HD23 -0.68 0.06 -0.25 -0.04 0.89 -0.02 1f8hA4 ASP 66 H 0.06 0.16 0.17 -0.55 8.40 8.24 1f8hA4 ASP 66 HA -0.09 0.36 0.53 -0.75 4.63 4.68 1f8hA4 ASP 66 HB2 -0.11 -0.25 0.19 -0.04 2.71 2.50 1f8hA4 ASP 66 HB3 -0.37 0.14 0.24 -0.04 2.70 2.67 1f8hA4 ARG 67 H -0.39 0.29 0.10 -0.55 8.46 7.91 1f8hA4 ARG 67 HA -2.30 0.10 0.26 -0.75 4.34 1.64 1f8hA4 ARG 67 HB2 -0.70 0.08 0.01 -0.04 1.90 1.24 1f8hA4 ARG 67 HB3 -1.28 0.03 0.10 -0.04 1.80 0.61 1f8hA4 ARG 67 HG2 -0.34 -0.15 0.15 -0.04 1.67 1.28 1f8hA4 ARG 67 HG3 -0.25 0.06 -0.02 -0.04 1.67 1.42 1f8hA4 ARG 67 HD2 -0.16 0.05 0.01 -0.04 3.22 3.07 1f8hA4 ARG 67 HD3 -0.15 -0.00 0.06 -0.04 3.22 3.08 1f8hA4 ASP 68 H -0.21 0.03 -0.36 -0.55 8.40 7.32 1f8hA4 ASP 68 HA 0.15 0.14 0.54 -0.75 4.63 4.70 1f8hA4 ASP 68 HB2 -0.05 0.01 0.06 -0.04 2.71 2.69 1f8hA4 ASP 68 HB3 -0.06 -0.03 0.06 -0.04 2.70 2.63 1f8hA4 GLU 69 H -0.03 -0.07 -0.18 -0.55 8.60 7.77 1f8hA4 GLU 69 HA 0.04 0.19 0.54 -0.75 4.29 4.31 1f8hA4 GLU 69 HB2 -0.01 -0.10 0.30 -0.04 2.09 2.23 1f8hA4 GLU 69 HB3 -0.01 -0.10 0.18 -0.04 1.99 2.02 1f8hA4 GLU 69 HG2 -0.13 0.51 0.21 -0.04 2.34 2.90 1f8hA4 GLU 69 HG3 -0.04 0.07 0.24 -0.04 2.34 2.57 1f8hA4 PHE 70 H 0.18 1.03 -0.22 -0.55 8.34 8.78 1f8hA4 PHE 70 HA -0.00 0.01 0.21 -0.75 4.62 4.08 1f8hA4 PHE 70 HB2 0.23 0.05 -0.20 -0.04 3.15 3.19 1f8hA4 PHE 70 HB3 0.13 0.08 -0.20 -0.04 3.06 3.02 1f8hA4 PHE 70 HD2 0.16 -0.03 -0.22 -0.04 7.28 7.15 1f8hA4 PHE 70 HE2 0.10 -0.02 -0.13 -0.04 7.38 7.29 1f8hA4 PHE 70 HZ 0.06 0.07 -0.18 -0.04 7.32 7.23 1f8hA4 ALA 71 H 0.21 0.14 -1.16 -0.55 8.40 7.04 1f8hA4 ALA 71 HA 0.31 -0.01 0.42 -0.75 4.34 4.31 1f8hA4 ALA 71 HB3 0.32 0.08 0.15 -0.04 1.41 1.92 1f8hA4 VAL 72 H 0.25 0.43 0.02 -0.55 8.24 8.40 1f8hA4 VAL 72 HA 0.42 -0.04 0.36 -0.75 4.13 4.12 1f8hA4 VAL 72 HB 0.14 0.18 0.22 -0.04 2.12 2.61 1f8hA4 VAL 72 HG13 0.31 0.01 -0.04 -0.04 0.97 1.21 1f8hA4 VAL 72 HG23 0.50 0.03 0.17 -0.04 0.95 1.60 1f8hA4 ALA 73 H -0.08 0.23 -0.82 -0.55 8.40 7.18 1f8hA4 ALA 73 HA -0.18 0.15 0.47 -0.75 4.34 4.02 1f8hA4 ALA 73 HB3 -0.33 0.03 -0.09 -0.04 1.41 0.98 1f8hA4 MET 74 H -0.33 0.57 -0.22 -0.55 8.47 7.95 1f8hA4 MET 74 HA -0.38 0.14 0.63 -0.75 4.52 4.16 1f8hA4 MET 74 HB2 -2.51 0.03 0.20 -0.04 2.15 -0.17 1f8hA4 MET 74 HB3 -0.75 -0.03 0.05 -0.04 2.03 1.26 1f8hA4 MET 74 HG2 -0.33 0.11 0.21 -0.04 2.63 2.58 1f8hA4 MET 74 HG3 -0.02 -0.10 0.04 -0.04 2.56 2.45 1f8hA4 MET 74 HE3 -0.20 0.00 -0.06 -0.04 2.10 1.80 1f8hA4 PHE 75 H 0.03 0.38 0.01 -0.55 8.34 8.21 1f8hA4 PHE 75 HA 0.15 0.06 0.51 -0.75 4.62 4.58 1f8hA4 PHE 75 HB2 0.10 0.01 0.07 -0.04 3.15 3.29 1f8hA4 PHE 75 HB3 0.25 -0.01 0.07 -0.04 3.06 3.33 1f8hA4 PHE 75 HD2 -0.02 -0.01 -0.03 -0.04 7.28 7.19 1f8hA4 PHE 75 HE2 0.03 0.03 0.04 -0.04 7.38 7.43 1f8hA4 PHE 75 HZ 0.05 -0.01 -0.04 -0.04 7.32 7.27 1f8hA4 LEU 76 H -0.57 0.16 -0.54 -0.55 8.37 6.87 1f8hA4 LEU 76 HA -0.79 0.09 0.37 -0.75 4.35 3.26 1f8hA4 LEU 76 HB2 -0.42 0.09 0.16 -0.04 1.64 1.43 1f8hA4 LEU 76 HB3 -0.30 -0.03 -0.04 -0.04 1.64 1.22 1f8hA4 LEU 76 HG -1.20 -0.07 -0.00 -0.04 1.64 0.32 1f8hA4 LEU 76 HD13 -0.06 0.03 -0.13 -0.04 0.93 0.74 1f8hA4 LEU 76 HD23 -0.25 -0.01 0.00 -0.04 0.89 0.59 1f8hA4 VAL 77 H -0.27 0.14 -0.73 -0.55 8.24 6.83 1f8hA4 VAL 77 HA -0.17 0.11 0.58 -0.75 4.13 3.89 1f8hA4 VAL 77 HB -0.30 0.10 0.21 -0.04 2.12 2.08 1f8hA4 VAL 77 HG13 -0.26 -0.01 -0.04 -0.04 0.97 0.61 1f8hA4 VAL 77 HG23 -0.21 -0.04 -0.02 -0.04 0.95 0.64 1f8hA4 TYR 78 H -0.06 0.54 0.05 -0.55 8.29 8.27 1f8hA4 TYR 78 HA -0.03 0.07 0.43 -0.75 4.56 4.28 1f8hA4 TYR 78 HB2 0.01 0.08 0.23 -0.04 3.06 3.34 1f8hA4 TYR 78 HB3 0.03 -0.04 0.02 -0.04 2.98 2.96 1f8hA4 TYR 78 HD2 0.01 0.01 0.01 -0.04 7.15 7.15 1f8hA4 TYR 78 HE2 0.06 -0.01 -0.01 -0.04 6.85 6.84 1f8hA4 CYS 79 H -0.02 0.39 -0.44 -0.55 8.50 7.88 1f8hA4 CYS 79 HA 0.05 -0.04 0.55 -0.75 4.58 4.38 1f8hA4 CYS 79 HB2 -0.05 0.25 0.17 -0.04 2.97 3.29 1f8hA4 CYS 79 HB3 -0.09 0.20 -0.01 -0.04 2.97 3.03 1f8hA4 ALA 80 H -0.06 0.18 -0.61 -0.55 8.40 7.37 1f8hA4 ALA 80 HA -0.03 0.31 0.33 -0.75 4.34 4.20 1f8hA4 ALA 80 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 1f8hA4 LEU 81 H 0.01 0.14 -0.58 -0.55 8.37 7.39 1f8hA4 LEU 81 HA -0.01 0.15 0.57 -0.75 4.35 4.31 1f8hA4 LEU 81 HB2 0.09 0.05 0.15 -0.04 1.64 1.89 1f8hA4 LEU 81 HB3 0.04 -0.04 0.03 -0.04 1.64 1.63 1f8hA4 LEU 81 HG -0.09 0.12 0.07 -0.04 1.64 1.70 1f8hA4 LEU 81 HD13 -0.14 -0.04 0.02 -0.04 0.93 0.72 1f8hA4 LEU 81 HD23 -0.07 -0.06 -0.30 -0.04 0.89 0.42 1f8hA4 GLU 82 H 0.05 0.25 -0.06 -0.55 8.60 8.28 1f8hA4 GLU 82 HA 0.03 0.04 0.45 -0.75 4.29 4.06 1f8hA4 GLU 82 HB2 0.04 0.07 0.23 -0.04 2.09 2.39 1f8hA4 GLU 82 HB3 0.02 -0.04 0.02 -0.04 1.99 1.96 1f8hA4 GLU 82 HG2 0.04 0.01 0.05 -0.04 2.34 2.40 1f8hA4 GLU 82 HG3 0.06 0.05 0.07 -0.04 2.34 2.47 1f8hA4 LYS 83 H 0.01 0.19 -0.10 -0.55 8.42 7.97 1f8hA4 LYS 83 HA 0.00 0.08 0.24 -0.75 4.32 3.89 1f8hA4 LYS 83 HB2 0.01 -0.02 -0.78 -0.04 1.87 1.04 1f8hA4 LYS 83 HB3 0.01 -0.06 -0.15 -0.04 1.79 1.54 1f8hA4 LYS 83 HG2 0.00 -0.07 0.10 -0.04 1.46 1.45 1f8hA4 LYS 83 HG3 0.01 0.18 0.22 -0.04 1.46 1.83 1f8hA4 LYS 83 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1f8hA4 LYS 83 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.55 1f8hA4 LYS 83 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 1f8hA4 LYS 83 HE3 0.00 0.02 0.04 -0.04 2.99 3.01 1f8hA4 GLU 84 H 0.01 0.00 0.21 -0.55 8.60 8.27 1f8hA4 GLU 84 HA 0.00 0.03 0.61 -0.75 4.29 4.17 1f8hA4 GLU 84 HB2 0.01 -0.03 0.30 -0.04 2.09 2.33 1f8hA4 GLU 84 HB3 -0.00 0.06 0.06 -0.04 1.99 2.07 1f8hA4 GLU 84 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 1f8hA4 GLU 84 HG3 0.02 -0.07 0.04 -0.04 2.34 2.29 1f8hA4 PRO 85 HA -0.03 0.09 0.32 -0.51 4.44 4.32 1f8hA4 PRO 85 HB2 -0.01 -0.07 0.10 -0.04 2.28 2.26 1f8hA4 PRO 85 HB3 -0.01 0.04 0.11 -0.04 2.02 2.11 1f8hA4 PRO 85 HG2 -0.01 -0.03 -0.06 -0.04 2.03 1.90 1f8hA4 PRO 85 HG3 -0.00 0.01 0.06 -0.04 2.03 2.05 1f8hA4 PRO 85 HD2 -0.00 -0.02 0.23 -0.04 3.68 3.85 1f8hA4 PRO 85 HD3 -0.00 0.43 0.34 -0.04 3.65 4.37 1f8hA4 VAL 86 H -0.03 0.11 0.11 -0.55 8.24 7.88 1f8hA4 VAL 86 HA -0.04 0.22 0.88 -0.75 4.13 4.43 1f8hA4 VAL 86 HB -0.04 -0.12 0.14 -0.04 2.12 2.05 1f8hA4 VAL 86 HG13 -0.06 0.03 -0.19 -0.04 0.97 0.71 1f8hA4 VAL 86 HG23 -0.11 0.04 -0.15 -0.04 0.95 0.70 1f8hA4 PRO 87 HA 0.00 0.12 0.51 -0.51 4.44 4.56 1f8hA4 PRO 87 HB2 0.02 -0.15 0.11 -0.04 2.28 2.21 1f8hA4 PRO 87 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 1f8hA4 PRO 87 HG2 0.02 0.09 -0.02 -0.04 2.03 2.08 1f8hA4 PRO 87 HG3 0.02 0.05 0.03 -0.04 2.03 2.08 1f8hA4 PRO 87 HD2 -0.02 0.14 0.14 -0.04 3.68 3.89 1f8hA4 PRO 87 HD3 -0.01 0.23 0.09 -0.04 3.65 3.92 1f8hA4 MET 88 H 0.02 0.12 0.11 -0.55 8.47 8.17 1f8hA4 MET 88 HA 0.03 0.23 0.73 -0.75 4.52 4.76 1f8hA4 MET 88 HB2 0.03 -0.01 0.01 -0.04 2.15 2.14 1f8hA4 MET 88 HB3 0.03 0.03 0.14 -0.04 2.03 2.19 1f8hA4 MET 88 HG2 0.02 0.10 -0.14 -0.04 2.63 2.56 1f8hA4 MET 88 HG3 0.02 -0.07 0.05 -0.04 2.56 2.52 1f8hA4 MET 88 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 1f8hA4 SER 89 H 0.03 0.03 -0.28 -0.55 8.46 7.69 1f8hA4 SER 89 HA 0.04 0.19 0.85 -0.75 4.49 4.82 1f8hA4 SER 89 HB2 0.03 -0.05 0.10 -0.04 3.95 4.00 1f8hA4 SER 89 HB3 0.03 0.07 -0.06 -0.04 3.93 3.93 1f8hA4 LEU 90 H 0.05 0.19 -0.00 -0.55 8.37 8.07 1f8hA4 LEU 90 HA 0.07 0.07 0.31 -0.75 4.35 4.05 1f8hA4 LEU 90 HB2 0.06 -0.05 0.15 -0.04 1.64 1.76 1f8hA4 LEU 90 HB3 0.06 -0.02 0.04 -0.04 1.64 1.68 1f8hA4 LEU 90 HG 0.06 -0.09 0.07 -0.04 1.64 1.64 1f8hA4 LEU 90 HD13 0.08 0.00 -0.02 -0.04 0.93 0.94 1f8hA4 LEU 90 HD23 0.09 -0.00 0.04 -0.04 0.89 0.97 1f8hA4 PRO 91 HA 0.06 0.13 0.47 -0.51 4.44 4.59 1f8hA4 PRO 91 HB2 0.11 -0.18 0.01 -0.04 2.28 2.18 1f8hA4 PRO 91 HB3 0.08 0.08 0.14 -0.04 2.02 2.27 1f8hA4 PRO 91 HG2 0.20 -0.08 0.03 -0.04 2.03 2.14 1f8hA4 PRO 91 HG3 0.13 0.08 0.05 -0.04 2.03 2.25 1f8hA4 PRO 91 HD2 0.12 0.06 0.17 -0.04 3.68 3.99 1f8hA4 PRO 91 HD3 0.07 0.27 0.13 -0.04 3.65 4.08 1f8hA4 PRO 92 HA 0.04 0.16 0.44 -0.51 4.44 4.57 1f8hA4 PRO 92 HB2 0.03 0.02 0.06 -0.04 2.28 2.35 1f8hA4 PRO 92 HB3 0.03 0.06 0.13 -0.04 2.02 2.19 1f8hA4 PRO 92 HG2 0.04 0.02 0.04 -0.04 2.03 2.08 1f8hA4 PRO 92 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 1f8hA4 PRO 92 HD2 0.05 0.07 0.24 -0.04 3.68 4.01 1f8hA4 PRO 92 HD3 0.04 0.23 0.22 -0.04 3.65 4.10 1f8hA4 ALA 93 H 0.09 0.07 -0.55 -0.55 8.40 7.46 1f8hA4 ALA 93 HA 0.09 0.38 0.76 -0.75 4.34 4.81 1f8hA4 ALA 93 HB3 0.07 -0.02 0.09 -0.04 1.41 1.51 1f8hA4 LEU 94 H 0.15 0.14 -0.55 -0.55 8.37 7.57 1f8hA4 LEU 94 HA 0.40 -0.18 0.70 -0.75 4.35 4.52 1f8hA4 LEU 94 HB2 0.22 0.01 -0.05 -0.04 1.64 1.78 1f8hA4 LEU 94 HB3 0.25 0.06 -0.09 -0.04 1.64 1.82 1f8hA4 LEU 94 HG 0.63 0.04 -0.03 -0.04 1.64 2.23 1f8hA4 LEU 94 HD13 0.21 0.04 -0.29 -0.04 0.93 0.86 1f8hA4 LEU 94 HD23 0.47 -0.05 0.07 -0.04 0.89 1.33 1f8hA4 VAL 95 H 0.13 0.30 0.16 -0.55 8.24 8.28 1f8hA4 VAL 95 HA 0.03 0.10 0.54 -0.75 4.13 4.05 1f8hA4 VAL 95 HB 0.07 0.09 -0.00 -0.04 2.12 2.23 1f8hA4 VAL 95 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.85 1f8hA4 VAL 95 HG23 0.01 0.02 0.00 -0.04 0.95 0.94 1f8hA4 PRO 96 HA -0.41 0.14 0.45 -0.51 4.44 4.11 1f8hA4 PRO 96 HB2 -0.27 -0.17 0.07 -0.04 2.28 1.86 1f8hA4 PRO 96 HB3 -0.62 0.07 0.13 -0.04 2.02 1.55 1f8hA4 PRO 96 HG2 -0.15 -0.05 0.09 -0.04 2.03 1.88 1f8hA4 PRO 96 HG3 -0.25 0.03 0.11 -0.04 2.03 1.88 1f8hA4 PRO 96 HD2 -0.08 0.13 0.26 -0.04 3.68 3.95 1f8hA4 PRO 96 HD3 -0.16 0.27 0.31 -0.04 3.65 4.02 1f8hA4 PRO 97 HA -0.07 0.16 0.38 -0.51 4.44 4.41 1f8hA4 PRO 97 HB2 -0.06 0.02 0.07 -0.04 2.28 2.27 1f8hA4 PRO 97 HB3 -0.06 0.07 0.11 -0.04 2.02 2.10 1f8hA4 PRO 97 HG2 -0.11 0.03 0.01 -0.04 2.03 1.92 1f8hA4 PRO 97 HG3 -0.10 0.05 0.07 -0.04 2.03 2.01 1f8hA4 PRO 97 HD2 -0.25 0.07 0.21 -0.04 3.68 3.66 1f8hA4 PRO 97 HD3 -0.19 0.21 0.19 -0.04 3.65 3.81 1f8hA4 SER 98 H -0.13 0.06 -0.63 -0.55 8.46 7.21 1f8hA4 SER 98 HA -0.06 0.09 0.42 -0.75 4.49 4.19 1f8hA4 SER 98 HB2 -0.12 -0.06 0.06 -0.04 3.95 3.79 1f8hA4 SER 98 HB3 -0.07 0.07 -0.07 -0.04 3.93 3.82 1f8hA4 LYS 99 H -0.06 0.30 -0.42 -0.55 8.42 7.69 1f8hA4 LYS 99 HA -0.02 0.16 0.64 -0.75 4.32 4.35 1f8hA4 LYS 99 HB2 -0.03 -0.03 0.06 -0.04 1.87 1.83 1f8hA4 LYS 99 HB3 -0.01 0.03 0.02 -0.04 1.79 1.78 1f8hA4 LYS 99 HG2 -0.00 0.00 0.12 -0.04 1.46 1.54 1f8hA4 LYS 99 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 1f8hA4 LYS 99 HD2 0.03 -0.02 0.04 -0.04 1.69 1.70 1f8hA4 LYS 99 HD3 0.02 -0.04 0.06 -0.04 1.68 1.68 1f8hA4 LYS 99 HE2 0.05 0.04 0.12 -0.04 2.99 3.15 1f8hA4 LYS 99 HE3 0.10 -0.06 0.17 -0.04 2.99 3.15 1f8hA4 ARG 100 H -0.03 0.27 -0.68 -0.55 8.46 7.46 1f8hA4 ARG 100 HA -0.01 0.21 0.65 -0.75 4.34 4.43 1f8hA4 ARG 100 HB2 -0.03 -0.03 -0.01 -0.04 1.90 1.79 1f8hA4 ARG 100 HB3 -0.02 -0.03 0.04 -0.04 1.80 1.75 1f8hA4 ARG 100 HG2 -0.01 -0.04 -0.03 -0.04 1.67 1.55 1f8hA4 ARG 100 HG3 -0.01 0.22 -0.32 -0.04 1.67 1.51 1f8hA4 ARG 100 HD2 -0.03 -0.03 -0.15 -0.04 3.22 2.98 1f8hA4 ARG 100 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.07