============================================================================= 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. TYR 5 0.840 16.201 1.919 29.103 -99.200 -91.000 TYR 11 0.840 11.561 -0.610 15.680 -99.200 -91.000 TYR 13 0.840 7.577 7.721 19.144 -99.200 -91.000 PHE 14 1.000 14.749 5.061 15.514 -99.200 -91.000 PHE 24 1.000 21.600 -7.098 10.826 -99.200 -91.000 TYR 28 0.840 19.829 -11.494 13.383 -99.200 -91.000 HIS 30 0.900 28.727 -12.248 18.495 -99.200 -91.000 PHE 62 1.000 28.826 0.476 11.364 -99.200 -91.000 PHE 72 1.000 25.196 -2.282 27.251 -99.200 -91.000 TYR 80 0.840 40.966 -19.755 25.449 -99.200 -91.000 HIS 86 0.900 32.513 -9.901 20.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iwfB1 PRO 2 HA 0.10 -0.07 0.19 -0.51 4.44 4.14 3iwfB1 PRO 2 HB2 0.10 -0.04 -0.13 -0.04 2.28 2.16 3iwfB1 PRO 2 HB3 0.08 0.01 0.02 -0.04 2.02 2.08 3iwfB1 PRO 2 HG2 0.08 -0.01 0.00 -0.04 2.03 2.06 3iwfB1 PRO 2 HG3 0.05 -0.00 0.01 -0.04 2.03 2.04 3iwfB1 PRO 2 HD2 0.05 0.01 0.05 -0.04 3.68 3.75 3iwfB1 PRO 2 HD3 0.05 -0.00 0.03 -0.04 3.65 3.69 3iwfB1 ASN 3 H 0.14 0.22 0.01 -0.55 8.53 8.35 3iwfB1 ASN 3 HA 0.24 0.19 0.74 -0.75 4.76 5.17 3iwfB1 ASN 3 HB2 -0.03 0.18 -0.11 -0.04 2.88 2.88 3iwfB1 ASN 3 HB3 -0.02 -0.04 0.11 -0.04 2.79 2.81 3iwfB1 ASN 3 HD21 -0.72 0.06 0.02 -0.04 7.03 6.34 3iwfB1 ASN 3 HD22 -0.34 0.09 0.01 -0.04 7.74 7.46 3iwfB1 ILE 4 H 0.22 0.29 0.06 -0.55 8.25 8.27 3iwfB1 ILE 4 HA 0.09 0.12 0.44 -0.75 4.18 4.07 3iwfB1 ILE 4 HB 0.13 0.03 0.05 -0.04 1.89 2.06 3iwfB1 ILE 4 HG12 0.08 0.02 -0.04 -0.04 1.49 1.51 3iwfB1 ILE 4 HG13 0.08 -0.02 -0.11 -0.04 1.21 1.13 3iwfB1 ILE 4 HG23 0.17 0.03 -0.10 -0.04 0.93 1.00 3iwfB1 ILE 4 HD13 0.08 -0.01 0.01 -0.04 0.88 0.93 3iwfB1 LEU 5 H -0.14 0.13 -0.13 -0.55 8.37 7.68 3iwfB1 LEU 5 HA -0.00 0.11 0.43 -0.75 4.35 4.13 3iwfB1 LEU 5 HB2 -0.23 -0.02 0.05 -0.04 1.64 1.41 3iwfB1 LEU 5 HB3 -0.08 0.07 0.01 -0.04 1.64 1.60 3iwfB1 LEU 5 HG -0.06 -0.09 0.01 -0.04 1.64 1.45 3iwfB1 LEU 5 HD13 -0.10 0.04 0.02 -0.04 0.93 0.84 3iwfB1 LEU 5 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 3iwfB1 TYR 6 H 0.01 0.04 -0.25 -0.55 8.29 7.54 3iwfB1 TYR 6 HA -0.07 0.07 0.43 -0.75 4.56 4.23 3iwfB1 TYR 6 HB2 -0.12 -0.02 0.09 -0.04 3.06 2.97 3iwfB1 TYR 6 HB3 -0.06 0.17 0.14 -0.04 2.98 3.18 3iwfB1 TYR 6 HD2 -0.03 -0.01 0.01 -0.04 7.15 7.07 3iwfB1 TYR 6 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.78 3iwfB1 LYS 7 H 0.08 0.39 -0.20 -0.55 8.42 8.13 3iwfB1 LYS 7 HA -0.11 0.03 0.40 -0.75 4.32 3.90 3iwfB1 LYS 7 HB2 0.05 -0.03 0.11 -0.04 1.87 1.96 3iwfB1 LYS 7 HB3 0.06 0.12 0.19 -0.04 1.79 2.13 3iwfB1 LYS 7 HG2 0.08 -0.01 -0.24 -0.04 1.46 1.25 3iwfB1 LYS 7 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 3iwfB1 LYS 7 HD2 0.06 -0.08 0.03 -0.04 1.69 1.66 3iwfB1 LYS 7 HD3 0.08 0.08 0.07 -0.04 1.68 1.87 3iwfB1 LYS 7 HE2 0.10 -0.02 0.04 -0.04 2.99 3.06 3iwfB1 LYS 7 HE3 0.06 -0.07 0.01 -0.04 2.99 2.94 3iwfB1 ILE 8 H 0.05 0.54 -0.05 -0.55 8.25 8.25 3iwfB1 ILE 8 HA 0.15 0.01 0.35 -0.75 4.18 3.94 3iwfB1 ILE 8 HB 0.08 0.05 0.13 -0.04 1.89 2.12 3iwfB1 ILE 8 HG12 0.21 -0.04 0.00 -0.04 1.49 1.62 3iwfB1 ILE 8 HG13 0.11 0.15 0.10 -0.04 1.21 1.54 3iwfB1 ILE 8 HG23 0.26 -0.01 -0.10 -0.04 0.93 1.04 3iwfB1 ILE 8 HD13 0.12 -0.03 -0.08 -0.04 0.88 0.85 3iwfB1 ASP 9 H -0.01 0.65 -0.09 -0.55 8.40 8.41 3iwfB1 ASP 9 HA -0.07 -0.01 0.41 -0.75 4.63 4.22 3iwfB1 ASP 9 HB2 -0.03 0.15 0.17 -0.04 2.71 2.95 3iwfB1 ASP 9 HB3 -0.06 -0.01 -0.06 -0.04 2.70 2.53 3iwfB1 ASN 10 H -0.12 0.44 -0.25 -0.55 8.53 8.05 3iwfB1 ASN 10 HA -0.08 0.09 0.59 -0.75 4.76 4.60 3iwfB1 ASN 10 HB2 -0.26 0.12 0.13 -0.04 2.88 2.83 3iwfB1 ASN 10 HB3 -0.14 -0.06 0.07 -0.04 2.79 2.62 3iwfB1 ASN 10 HD21 -0.23 -0.09 0.01 -0.04 7.03 6.68 3iwfB1 ASN 10 HD22 -0.59 0.41 0.11 -0.04 7.74 7.63 3iwfB1 GLN 11 H -0.10 0.48 -0.08 -0.55 8.47 8.22 3iwfB1 GLN 11 HA -0.02 0.10 0.82 -0.75 4.36 4.51 3iwfB1 GLN 11 HB2 -0.09 0.06 0.07 -0.04 2.15 2.15 3iwfB1 GLN 11 HB3 -0.13 -0.10 0.02 -0.04 2.02 1.77 3iwfB1 GLN 11 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.31 3iwfB1 GLN 11 HG3 -0.02 0.14 0.02 -0.04 2.39 2.48 3iwfB1 GLN 11 HE21 0.07 0.02 -0.01 -0.04 6.97 7.00 3iwfB1 GLN 11 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.63 3iwfB1 TYR 12 H -0.16 0.40 -0.22 -0.55 8.29 7.76 3iwfB1 TYR 12 HA -1.03 -0.10 0.23 -0.75 4.56 2.91 3iwfB1 TYR 12 HB2 -0.14 0.12 0.11 -0.04 3.06 3.10 3iwfB1 TYR 12 HB3 -0.18 0.19 0.12 -0.04 2.98 3.08 3iwfB1 TYR 12 HD2 -0.01 0.01 -0.17 -0.04 7.15 6.94 3iwfB1 TYR 12 HE2 0.03 0.04 -0.02 -0.04 6.85 6.87 3iwfB1 PRO 13 HA -0.20 0.03 0.22 -0.51 4.44 3.98 3iwfB1 PRO 13 HB2 -0.90 0.03 -0.03 -0.04 2.28 1.33 3iwfB1 PRO 13 HB3 -0.31 -0.03 0.08 -0.04 2.02 1.71 3iwfB1 PRO 13 HG2 -0.18 0.04 0.01 -0.04 2.03 1.86 3iwfB1 PRO 13 HG3 -0.05 -0.01 0.02 -0.04 2.03 1.96 3iwfB1 PRO 13 HD2 -0.17 0.22 -0.41 -0.04 3.68 3.28 3iwfB1 PRO 13 HD3 -0.03 0.22 -0.05 -0.04 3.65 3.75 3iwfB1 TYR 14 H -0.25 0.44 -0.37 -0.55 8.29 7.57 3iwfB1 TYR 14 HA -0.05 0.14 0.73 -0.75 4.56 4.63 3iwfB1 TYR 14 HB2 -0.06 0.07 0.02 -0.04 3.06 3.06 3iwfB1 TYR 14 HB3 -0.01 -0.08 0.11 -0.04 2.98 2.96 3iwfB1 TYR 14 HD2 -0.08 0.08 0.01 -0.04 7.15 7.12 3iwfB1 TYR 14 HE2 -0.05 0.04 -0.00 -0.04 6.85 6.80 3iwfB1 PHE 15 H -0.16 0.44 -0.12 -0.55 8.34 7.94 3iwfB1 PHE 15 HA -0.02 -0.02 0.47 -0.75 4.62 4.30 3iwfB1 PHE 15 HB2 -0.29 0.20 0.04 -0.04 3.15 3.06 3iwfB1 PHE 15 HB3 -0.11 -0.20 -0.03 -0.04 3.06 2.68 3iwfB1 PHE 15 HD2 -0.03 -0.02 -0.16 -0.04 7.28 7.03 3iwfB1 PHE 15 HE2 0.07 -0.01 -0.09 -0.04 7.38 7.32 3iwfB1 PHE 15 HZ 0.06 0.00 -0.11 -0.04 7.32 7.23 3iwfB1 THR 16 H 0.05 0.02 0.15 -0.55 8.28 7.96 3iwfB1 THR 16 HA 0.02 0.24 0.58 -0.75 4.39 4.47 3iwfB1 THR 16 HB -0.00 -0.03 0.17 -0.04 4.32 4.42 3iwfB1 THR 16 HG23 0.01 0.05 0.09 -0.04 1.22 1.32 3iwfB1 LYS 17 H -0.00 0.18 0.16 -0.55 8.42 8.20 3iwfB1 LYS 17 HA -0.01 0.17 0.34 -0.75 4.32 4.07 3iwfB1 LYS 17 HB2 -0.00 0.07 0.14 -0.04 1.87 2.04 3iwfB1 LYS 17 HB3 -0.00 -0.06 0.14 -0.04 1.79 1.82 3iwfB1 LYS 17 HG2 0.01 -0.00 -0.18 -0.04 1.46 1.24 3iwfB1 LYS 17 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 3iwfB1 LYS 17 HD2 0.01 0.03 0.02 -0.04 1.69 1.70 3iwfB1 LYS 17 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 3iwfB1 LYS 17 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 3iwfB1 LYS 17 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 3iwfB1 ASN 18 H -0.01 0.07 -0.09 -0.55 8.53 7.95 3iwfB1 ASN 18 HA -0.00 0.17 0.45 -0.75 4.76 4.62 3iwfB1 ASN 18 HB2 -0.01 0.04 0.10 -0.04 2.88 2.96 3iwfB1 ASN 18 HB3 -0.03 -0.04 0.04 -0.04 2.79 2.73 3iwfB1 ASN 18 HD21 -0.03 -0.03 0.01 -0.04 7.03 6.95 3iwfB1 ASN 18 HD22 -0.01 0.08 0.04 -0.04 7.74 7.81 3iwfB1 GLU 19 H -0.04 0.03 -0.26 -0.55 8.60 7.78 3iwfB1 GLU 19 HA -0.09 0.04 0.40 -0.75 4.29 3.89 3iwfB1 GLU 19 HB2 -0.08 0.02 0.10 -0.04 2.09 2.09 3iwfB1 GLU 19 HB3 -0.47 0.08 -0.01 -0.04 1.99 1.54 3iwfB1 GLU 19 HG2 -0.23 0.04 0.03 -0.04 2.34 2.14 3iwfB1 GLU 19 HG3 -0.11 -0.09 0.04 -0.04 2.34 2.14 3iwfB1 LYS 20 H -0.00 0.64 -0.29 -0.55 8.42 8.21 3iwfB1 LYS 20 HA 0.02 0.02 0.42 -0.75 4.32 4.03 3iwfB1 LYS 20 HB2 -0.05 0.10 0.07 -0.04 1.87 1.95 3iwfB1 LYS 20 HB3 -0.06 -0.04 -0.07 -0.04 1.79 1.58 3iwfB1 LYS 20 HG2 -1.15 0.02 -0.03 -0.04 1.46 0.26 3iwfB1 LYS 20 HG3 -0.18 0.06 -0.21 -0.04 1.46 1.09 3iwfB1 LYS 20 HD2 -0.13 -0.08 -0.17 -0.04 1.69 1.27 3iwfB1 LYS 20 HD3 -0.22 -0.08 -0.08 -0.04 1.68 1.26 3iwfB1 LYS 20 HE2 -0.46 -0.10 -0.11 -0.04 2.99 2.28 3iwfB1 LYS 20 HE3 -0.29 0.14 -0.12 -0.04 2.99 2.68 3iwfB1 LYS 21 H 0.06 0.43 -0.18 -0.55 8.42 8.17 3iwfB1 LYS 21 HA 0.14 0.04 0.42 -0.75 4.32 4.16 3iwfB1 LYS 21 HB2 0.05 0.02 0.12 -0.04 1.87 2.02 3iwfB1 LYS 21 HB3 0.04 0.09 0.15 -0.04 1.79 2.02 3iwfB1 LYS 21 HG2 0.03 -0.03 -0.19 -0.04 1.46 1.23 3iwfB1 LYS 21 HG3 0.07 -0.04 0.03 -0.04 1.46 1.49 3iwfB1 LYS 21 HD2 0.00 0.07 0.01 -0.04 1.69 1.73 3iwfB1 LYS 21 HD3 0.02 -0.06 0.01 -0.04 1.68 1.62 3iwfB1 LYS 21 HE2 0.00 -0.12 0.01 -0.04 2.99 2.84 3iwfB1 LYS 21 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.85 3iwfB1 ILE 22 H 0.07 0.40 -0.24 -0.55 8.25 7.94 3iwfB1 ILE 22 HA 0.13 0.05 0.38 -0.75 4.18 3.98 3iwfB1 ILE 22 HB 0.03 0.09 0.13 -0.04 1.89 2.10 3iwfB1 ILE 22 HG12 -0.00 -0.04 -0.09 -0.04 1.49 1.31 3iwfB1 ILE 22 HG13 0.01 0.10 -0.01 -0.04 1.21 1.27 3iwfB1 ILE 22 HG23 0.09 -0.02 -0.12 -0.04 0.93 0.84 3iwfB1 ILE 22 HD13 -0.03 -0.05 -0.23 -0.04 0.88 0.53 3iwfB1 ALA 23 H 0.19 0.68 -0.03 -0.55 8.40 8.70 3iwfB1 ALA 23 HA 0.23 -0.02 0.36 -0.75 4.34 4.15 3iwfB1 ALA 23 HB3 0.46 0.01 0.05 -0.04 1.41 1.89 3iwfB1 GLN 24 H 0.35 0.76 -0.15 -0.55 8.47 8.88 3iwfB1 GLN 24 HA 0.06 0.01 0.44 -0.75 4.36 4.11 3iwfB1 GLN 24 HB2 0.26 0.02 0.08 -0.04 2.15 2.47 3iwfB1 GLN 24 HB3 0.22 0.10 0.10 -0.04 2.02 2.41 3iwfB1 GLN 24 HG2 0.12 -0.02 -0.22 -0.04 2.40 2.24 3iwfB1 GLN 24 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 3iwfB1 GLN 24 HE21 0.09 -0.03 -0.04 -0.04 6.97 6.95 3iwfB1 GLN 24 HE22 0.05 0.01 -0.03 -0.04 7.69 7.68 3iwfB1 PHE 25 H 0.33 0.47 -0.28 -0.55 8.34 8.30 3iwfB1 PHE 25 HA 0.24 0.01 0.38 -0.75 4.62 4.50 3iwfB1 PHE 25 HB2 0.11 0.07 0.09 -0.04 3.15 3.37 3iwfB1 PHE 25 HB3 0.11 0.13 0.12 -0.04 3.06 3.38 3iwfB1 PHE 25 HD2 0.09 0.00 -0.10 -0.04 7.28 7.23 3iwfB1 PHE 25 HE2 -0.16 -0.01 -0.09 -0.04 7.38 7.09 3iwfB1 PHE 25 HZ -0.07 -0.00 -0.09 -0.04 7.32 7.11 3iwfB1 ILE 26 H 0.24 0.49 -0.14 -0.55 8.25 8.29 3iwfB1 ILE 26 HA 0.01 0.02 0.32 -0.75 4.18 3.78 3iwfB1 ILE 26 HB 0.14 0.11 0.10 -0.04 1.89 2.20 3iwfB1 ILE 26 HG12 0.20 -0.04 -0.05 -0.04 1.49 1.56 3iwfB1 ILE 26 HG13 0.28 0.09 0.00 -0.04 1.21 1.54 3iwfB1 ILE 26 HG23 0.07 -0.02 -0.18 -0.04 0.93 0.76 3iwfB1 ILE 26 HD13 0.17 -0.04 -0.13 -0.04 0.88 0.85 3iwfB1 LEU 27 H 0.05 0.56 -0.20 -0.55 8.37 8.24 3iwfB1 LEU 27 HA -0.03 -0.01 0.40 -0.75 4.35 3.96 3iwfB1 LEU 27 HB2 -0.04 0.09 0.10 -0.04 1.64 1.74 3iwfB1 LEU 27 HB3 -0.08 -0.05 -0.01 -0.04 1.64 1.46 3iwfB1 LEU 27 HG 0.06 0.06 0.01 -0.04 1.64 1.72 3iwfB1 LEU 27 HD13 -0.06 -0.02 -0.18 -0.04 0.93 0.63 3iwfB1 LEU 27 HD23 -0.01 -0.04 0.00 -0.04 0.89 0.80 3iwfB1 ASN 28 H -0.08 0.46 -0.24 -0.55 8.53 8.13 3iwfB1 ASN 28 HA -0.25 0.09 0.71 -0.75 4.76 4.56 3iwfB1 ASN 28 HB2 -0.10 0.09 0.10 -0.04 2.88 2.92 3iwfB1 ASN 28 HB3 -0.56 -0.08 0.05 -0.04 2.79 2.16 3iwfB1 ASN 28 HD21 -0.04 -0.06 -0.02 -0.04 7.03 6.87 3iwfB1 ASN 28 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.65 3iwfB1 TYR 29 H -0.20 0.50 -0.21 -0.55 8.29 7.83 3iwfB1 TYR 29 HA -0.14 0.12 0.86 -0.75 4.56 4.64 3iwfB1 TYR 29 HB2 -1.08 0.14 0.12 -0.04 3.06 2.20 3iwfB1 TYR 29 HB3 -0.32 -0.18 0.16 -0.04 2.98 2.60 3iwfB1 TYR 29 HD2 -0.21 -0.00 -0.00 -0.04 7.15 6.90 3iwfB1 TYR 29 HE2 0.05 -0.02 -0.04 -0.04 6.85 6.80 3iwfB1 PRO 30 HA -0.03 0.07 0.36 -0.51 4.44 4.32 3iwfB1 PRO 30 HB2 0.00 0.00 -0.06 -0.04 2.28 2.18 3iwfB1 PRO 30 HB3 -0.02 0.10 0.10 -0.04 2.02 2.16 3iwfB1 PRO 30 HG2 -0.02 -0.07 0.03 -0.04 2.03 1.93 3iwfB1 PRO 30 HG3 -0.05 0.09 0.02 -0.04 2.03 2.05 3iwfB1 PRO 30 HD2 -0.11 0.15 -0.27 -0.04 3.68 3.41 3iwfB1 PRO 30 HD3 -0.11 0.25 -0.55 -0.04 3.65 3.20 3iwfB1 HIS 31 H 0.08 0.15 -0.17 -0.55 8.41 7.92 3iwfB1 HIS 31 HA -0.12 0.14 0.54 -0.75 4.63 4.43 3iwfB1 HIS 31 HB2 -0.07 0.04 0.08 -0.04 3.26 3.27 3iwfB1 HIS 31 HB3 -0.02 -0.03 0.06 -0.04 3.20 3.16 3iwfB1 HIS 31 HD2 -0.33 0.04 0.04 -0.04 6.97 6.67 3iwfB1 HIS 31 HE1 0.10 -0.02 -0.07 -0.04 7.75 7.72 3iwfB1 LYS 32 H 0.12 0.08 -0.22 -0.55 8.42 7.84 3iwfB1 LYS 32 HA 0.07 0.04 0.34 -0.75 4.32 4.01 3iwfB1 LYS 32 HB2 0.14 -0.05 0.09 -0.04 1.87 2.01 3iwfB1 LYS 32 HB3 0.01 0.13 0.06 -0.04 1.79 1.95 3iwfB1 LYS 32 HG2 0.13 0.01 -0.09 -0.04 1.46 1.47 3iwfB1 LYS 32 HG3 0.10 -0.03 0.02 -0.04 1.46 1.51 3iwfB1 LYS 32 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 3iwfB1 LYS 32 HD3 0.00 0.03 -0.04 -0.04 1.68 1.64 3iwfB1 LYS 32 HE2 0.15 0.00 -0.07 -0.04 2.99 3.03 3iwfB1 LYS 32 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 3iwfB1 VAL 33 H -0.01 0.49 -0.24 -0.55 8.24 7.94 3iwfB1 VAL 33 HA 0.19 -0.02 0.24 -0.75 4.13 3.79 3iwfB1 VAL 33 HB 0.02 0.16 0.07 -0.04 2.12 2.32 3iwfB1 VAL 33 HG13 0.12 -0.04 -0.20 -0.04 0.97 0.81 3iwfB1 VAL 33 HG23 0.10 0.03 -0.07 -0.04 0.95 0.97 3iwfB1 VAL 34 H -0.08 0.37 -0.34 -0.55 8.24 7.64 3iwfB1 VAL 34 HA -0.08 -0.06 0.22 -0.75 4.13 3.46 3iwfB1 VAL 34 HB -0.04 -0.03 0.15 -0.04 2.12 2.16 3iwfB1 VAL 34 HG13 -0.08 0.02 0.03 -0.04 0.97 0.90 3iwfB1 VAL 34 HG23 -0.19 0.06 -0.04 -0.04 0.95 0.73 3iwfB1 ASN 35 H -0.02 0.35 -0.51 -0.55 8.53 7.80 3iwfB1 ASN 35 HA 0.02 0.24 0.83 -0.75 4.76 5.10 3iwfB1 THR 37 HA 0.29 0.06 0.23 -0.75 4.39 4.21 3iwfB1 THR 37 HB 0.04 -0.11 0.13 -0.04 4.32 4.34 3iwfB1 THR 37 HG23 0.07 0.06 0.04 -0.04 1.22 1.35 3iwfB1 SER 38 H -0.17 0.15 0.13 -0.55 8.46 8.02 3iwfB1 SER 38 HA -0.55 0.17 0.48 -0.75 4.49 3.84 3iwfB1 SER 38 HB2 -0.52 -0.00 0.13 -0.04 3.95 3.51 3iwfB1 SER 38 HB3 -1.30 0.05 0.12 -0.04 3.93 2.76 3iwfB1 GLN 39 H -0.09 0.11 -0.13 -0.55 8.47 7.81 3iwfB1 GLN 39 HA -0.09 -0.01 0.47 -0.75 4.36 3.98 3iwfB1 GLN 39 HB2 -0.03 0.06 0.06 -0.04 2.15 2.19 3iwfB1 GLN 39 HB3 -0.04 0.07 0.02 -0.04 2.02 2.03 3iwfB1 GLN 39 HG2 -0.03 0.09 0.03 -0.04 2.40 2.45 3iwfB1 GLN 39 HG3 -0.06 -0.07 0.05 -0.04 2.39 2.27 3iwfB1 GLN 39 HE21 -0.05 0.03 0.02 -0.04 6.97 6.94 3iwfB1 GLN 39 HE22 -0.05 -0.00 0.01 -0.04 7.69 7.60 3iwfB1 GLU 40 H -0.02 0.14 -0.29 -0.55 8.60 7.89 3iwfB1 GLU 40 HA -0.03 0.03 0.47 -0.75 4.29 4.01 3iwfB1 GLU 40 HB2 0.04 0.30 0.09 -0.04 2.09 2.48 3iwfB1 GLU 40 HB3 0.02 0.03 -0.05 -0.04 1.99 1.94 3iwfB1 GLU 40 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 3iwfB1 GLU 40 HG3 0.01 -0.17 0.02 -0.04 2.34 2.16 3iwfB1 ILE 41 H -0.03 0.50 -0.14 -0.55 8.25 8.02 3iwfB1 ILE 41 HA -0.19 0.09 0.41 -0.75 4.18 3.74 3iwfB1 ILE 41 HB -0.06 -0.04 0.11 -0.04 1.89 1.86 3iwfB1 ILE 41 HG12 0.25 0.01 -0.07 -0.04 1.49 1.64 3iwfB1 ILE 41 HG13 0.14 0.22 0.01 -0.04 1.21 1.54 3iwfB1 ILE 41 HG23 -0.11 -0.01 -0.12 -0.04 0.93 0.64 3iwfB1 ILE 41 HD13 0.39 -0.01 -0.07 -0.04 0.88 1.16 3iwfB1 ALA 42 H -0.12 0.54 -0.19 -0.55 8.40 8.08 3iwfB1 ALA 42 HA -0.11 -0.05 0.16 -0.75 4.34 3.59 3iwfB1 ALA 42 HB3 -0.09 0.08 -0.08 -0.04 1.41 1.29 3iwfB1 ASN 43 H -0.08 0.51 -0.20 -0.55 8.53 8.21 3iwfB1 ASN 43 HA -0.06 -0.00 0.46 -0.75 4.76 4.40 3iwfB1 ASN 43 HB2 -0.05 0.10 0.15 -0.04 2.88 3.04 3iwfB1 ASN 43 HB3 -0.05 -0.02 0.03 -0.04 2.79 2.71 3iwfB1 ASN 43 HD21 -0.03 -0.10 -0.03 -0.04 7.03 6.83 3iwfB1 ASN 43 HD22 -0.03 0.00 -0.04 -0.04 7.74 7.63 3iwfB1 GLN 44 H -0.14 0.48 -0.20 -0.55 8.47 8.06 3iwfB1 GLN 44 HA -0.11 0.01 0.46 -0.75 4.36 3.96 3iwfB1 GLN 44 HB2 -0.20 0.04 0.12 -0.04 2.15 2.08 3iwfB1 GLN 44 HB3 -0.45 0.12 0.10 -0.04 2.02 1.75 3iwfB1 GLN 44 HG2 -0.52 -0.02 -0.06 -0.04 2.40 1.76 3iwfB1 GLN 44 HG3 -0.20 -0.01 0.01 -0.04 2.39 2.14 3iwfB1 GLN 44 HE21 -0.04 -0.03 -0.00 -0.04 6.97 6.86 3iwfB1 GLN 44 HE22 -0.07 0.01 0.05 -0.04 7.69 7.64 3iwfB1 LEU 45 H -0.18 0.35 -0.36 -0.55 8.37 7.63 3iwfB1 LEU 45 HA -0.12 0.17 0.54 -0.75 4.35 4.18 3iwfB1 LEU 45 HB2 -0.14 -0.04 -0.06 -0.04 1.64 1.35 3iwfB1 LEU 45 HB3 -0.09 -0.07 0.01 -0.04 1.64 1.45 3iwfB1 LEU 45 HG -0.53 0.09 -0.10 -0.04 1.64 1.07 3iwfB1 LEU 45 HD13 -0.13 -0.04 -0.15 -0.04 0.93 0.57 3iwfB1 LEU 45 HD23 -0.23 0.02 -0.14 -0.04 0.89 0.50 3iwfB1 GLU 46 H -0.08 0.32 -0.33 -0.55 8.60 7.97 3iwfB1 GLU 46 HA -0.05 0.01 0.32 -0.75 4.29 3.82 3iwfB1 GLU 46 HB2 -0.03 0.03 -0.05 -0.04 2.09 2.00 3iwfB1 GLU 46 HB3 -0.03 0.06 0.17 -0.04 1.99 2.15 3iwfB1 GLU 46 HG2 -0.03 -0.06 0.08 -0.04 2.34 2.29 3iwfB1 GLU 46 HG3 -0.03 -0.00 0.05 -0.04 2.34 2.32 3iwfB1 THR 47 H -0.07 0.53 -0.05 -0.55 8.28 8.14 3iwfB1 THR 47 HA -0.04 0.14 0.64 -0.75 4.39 4.38 3iwfB1 THR 47 HB -0.04 0.21 -0.22 -0.04 4.32 4.23 3iwfB1 THR 47 HG23 -0.07 0.01 -0.22 -0.04 1.22 0.90 3iwfB1 SER 48 H -0.05 0.11 0.13 -0.55 8.46 8.11 3iwfB1 SER 48 HA -0.05 0.25 0.67 -0.75 4.49 4.60 3iwfB1 SER 48 HB2 -0.04 -0.10 0.10 -0.04 3.95 3.87 3iwfB1 SER 48 HB3 -0.04 0.17 0.07 -0.04 3.93 4.10 3iwfB1 SER 49 H -0.07 0.26 0.17 -0.55 8.46 8.28 3iwfB1 SER 49 HA -0.13 0.20 0.48 -0.75 4.49 4.29 3iwfB1 SER 49 HB2 -0.09 0.10 0.03 -0.04 3.95 3.94 3iwfB1 SER 49 HB3 -0.07 0.02 0.11 -0.04 3.93 3.94 3iwfB1 THR 50 H -0.06 0.13 -0.12 -0.55 8.28 7.69 3iwfB1 THR 50 HA -0.06 0.00 0.41 -0.75 4.39 3.99 3iwfB1 THR 50 HB -0.04 0.00 0.03 -0.04 4.32 4.27 3iwfB1 THR 50 HG23 -0.03 0.02 -0.01 -0.04 1.22 1.16 3iwfB1 SER 51 H -0.05 0.13 -0.33 -0.55 8.46 7.66 3iwfB1 SER 51 HA -0.05 0.09 0.44 -0.75 4.49 4.22 3iwfB1 SER 51 HB2 -0.04 0.03 0.04 -0.04 3.95 3.93 3iwfB1 SER 51 HB3 -0.04 -0.04 0.09 -0.04 3.93 3.90 3iwfB1 ILE 52 H -0.08 0.35 -0.22 -0.55 8.25 7.75 3iwfB1 ILE 52 HA -0.04 0.08 0.43 -0.75 4.18 3.90 3iwfB1 ILE 52 HB -0.22 0.05 0.18 -0.04 1.89 1.86 3iwfB1 ILE 52 HG12 -0.10 0.16 0.03 -0.04 1.49 1.54 3iwfB1 ILE 52 HG13 -0.14 0.05 -0.00 -0.04 1.21 1.07 3iwfB1 ILE 52 HG23 -0.18 -0.00 -0.06 -0.04 0.93 0.65 3iwfB1 ILE 52 HD13 -0.05 0.01 -0.15 -0.04 0.88 0.65 3iwfB1 ILE 53 H -0.10 0.45 -0.09 -0.55 8.25 7.96 3iwfB1 ILE 53 HA -0.00 -0.02 0.43 -0.75 4.18 3.83 3iwfB1 ILE 53 HB -0.05 0.04 0.19 -0.04 1.89 2.03 3iwfB1 ILE 53 HG12 -0.07 -0.06 0.07 -0.04 1.49 1.39 3iwfB1 ILE 53 HG13 -0.19 0.04 0.07 -0.04 1.21 1.09 3iwfB1 ILE 53 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.82 3iwfB1 ILE 53 HD13 -0.07 -0.02 -0.06 -0.04 0.88 0.68 3iwfB1 ARG 54 H -0.04 0.64 -0.06 -0.55 8.46 8.45 3iwfB1 ARG 54 HA -0.01 0.04 0.46 -0.75 4.34 4.07 3iwfB1 ARG 54 HB2 -0.04 0.03 0.16 -0.04 1.90 2.01 3iwfB1 ARG 54 HB3 -0.04 0.00 -0.00 -0.04 1.80 1.72 3iwfB1 ARG 54 HG2 -0.02 -0.00 0.03 -0.04 1.67 1.64 3iwfB1 ARG 54 HG3 -0.03 0.08 0.06 -0.04 1.67 1.74 3iwfB1 ARG 54 HD2 -0.03 0.03 -0.01 -0.04 3.22 3.17 3iwfB1 ARG 54 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3iwfB1 LEU 55 H -0.04 0.53 -0.18 -0.55 8.37 8.13 3iwfB1 LEU 55 HA -0.12 0.02 0.38 -0.75 4.35 3.88 3iwfB1 LEU 55 HB2 -0.10 -0.01 0.12 -0.04 1.64 1.60 3iwfB1 LEU 55 HB3 -0.02 0.08 0.12 -0.04 1.64 1.78 3iwfB1 LEU 55 HG -0.11 -0.00 0.02 -0.04 1.64 1.51 3iwfB1 LEU 55 HD13 0.04 0.00 -0.24 -0.04 0.93 0.69 3iwfB1 LEU 55 HD23 -0.49 -0.02 0.02 -0.04 0.89 0.36 3iwfB1 SER 56 H 0.04 0.54 -0.19 -0.55 8.46 8.31 3iwfB1 SER 56 HA 0.09 0.04 0.36 -0.75 4.49 4.22 3iwfB1 SER 56 HB2 0.14 0.05 0.16 -0.04 3.95 4.27 3iwfB1 SER 56 HB3 0.17 -0.11 -0.36 -0.04 3.93 3.59 3iwfB1 LYS 57 H 0.03 0.55 -0.09 -0.55 8.42 8.36 3iwfB1 LYS 57 HA 0.04 0.19 0.52 -0.75 4.32 4.31 3iwfB1 LYS 57 HB2 0.01 0.07 0.15 -0.04 1.87 2.06 3iwfB1 LYS 57 HB3 0.02 -0.00 0.03 -0.04 1.79 1.79 3iwfB1 LYS 57 HG2 0.03 0.05 0.03 -0.04 1.46 1.53 3iwfB1 LYS 57 HG3 0.04 -0.04 0.09 -0.04 1.46 1.51 3iwfB1 LYS 57 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 3iwfB1 LYS 57 HD3 0.02 0.04 0.01 -0.04 1.68 1.70 3iwfB1 LYS 57 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 3iwfB1 LYS 57 HE3 0.03 -0.09 -0.01 -0.04 2.99 2.87 3iwfB1 LYS 58 H -0.01 0.40 -0.28 -0.55 8.42 7.98 3iwfB1 LYS 58 HA 0.00 0.00 0.44 -0.75 4.32 4.02 3iwfB1 LYS 58 HB2 -0.06 -0.02 0.11 -0.04 1.87 1.86 3iwfB1 LYS 58 HB3 -0.09 0.18 0.17 -0.04 1.79 2.01 3iwfB1 LYS 58 HG2 -0.00 0.03 -0.16 -0.04 1.46 1.28 3iwfB1 LYS 58 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 3iwfB1 LYS 58 HD2 -0.12 -0.06 -0.02 -0.04 1.69 1.46 3iwfB1 LYS 58 HD3 -0.32 -0.02 -0.00 -0.04 1.68 1.29 3iwfB1 LYS 58 HE2 -0.19 -0.09 -0.03 -0.04 2.99 2.64 3iwfB1 LYS 58 HE3 -0.13 0.04 -0.07 -0.04 2.99 2.79 3iwfB1 VAL 59 H 0.03 0.36 -0.23 -0.55 8.24 7.84 3iwfB1 VAL 59 HA 0.08 0.15 0.69 -0.75 4.13 4.30 3iwfB1 VAL 59 HB 0.11 -0.07 0.05 -0.04 2.12 2.17 3iwfB1 VAL 59 HG13 0.16 -0.00 -0.08 -0.04 0.97 1.00 3iwfB1 VAL 59 HG23 0.08 0.03 -0.00 -0.04 0.95 1.02 3iwfB1 THR 60 H 0.05 0.51 -0.08 -0.55 8.28 8.20 3iwfB1 THR 60 HA 0.05 0.13 0.58 -0.75 4.39 4.40 3iwfB1 THR 60 HB 0.06 0.07 -0.27 -0.04 4.32 4.14 3iwfB1 THR 60 HG23 0.04 -0.03 -0.17 -0.04 1.22 1.02 3iwfB1 PRO 61 HA 0.03 0.20 0.34 -0.51 4.44 4.50 3iwfB1 PRO 61 HB2 0.02 0.01 -0.00 -0.04 2.28 2.27 3iwfB1 PRO 61 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 3iwfB1 PRO 61 HG2 0.02 -0.03 0.08 -0.04 2.03 2.07 3iwfB1 PRO 61 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 3iwfB1 PRO 61 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 3iwfB1 PRO 61 HD3 0.03 0.21 0.11 -0.04 3.65 3.97 3iwfB1 GLY 62 H 0.03 0.11 -0.20 -0.55 8.43 7.82 3iwfB1 GLY 62 HA2 0.02 0.11 0.52 -0.51 4.01 4.15 3iwfB1 GLY 62 HA3 0.02 -0.03 0.27 -0.51 4.01 3.76 3iwfB1 GLY 63 H 0.04 0.59 -0.49 -0.55 8.43 8.02 3iwfB1 GLY 63 HA2 0.07 0.12 -0.04 -0.51 4.01 3.66 3iwfB1 GLY 63 HA3 0.08 -0.00 0.27 -0.51 4.01 3.84 3iwfB1 PHE 64 H 0.21 0.15 0.19 -0.55 8.34 8.34 3iwfB1 PHE 64 HA 0.03 0.10 0.17 -0.75 4.62 4.16 3iwfB1 PHE 64 HB2 0.01 -0.00 0.12 -0.04 3.15 3.24 3iwfB1 PHE 64 HB3 0.01 -0.02 0.16 -0.04 3.06 3.18 3iwfB1 PHE 64 HD2 0.03 0.00 -0.04 -0.04 7.28 7.23 3iwfB1 PHE 64 HE2 0.04 0.03 -0.06 -0.04 7.38 7.36 3iwfB1 PHE 64 HZ 0.05 0.21 -0.21 -0.04 7.32 7.33 3iwfB1 ASN 65 H 0.10 0.13 0.02 -0.55 8.53 8.23 3iwfB1 ASN 65 HA -0.19 0.14 0.49 -0.75 4.76 4.43 3iwfB1 ASN 65 HB2 0.03 0.02 0.13 -0.04 2.88 3.02 3iwfB1 ASN 65 HB3 -0.01 0.05 -0.00 -0.04 2.79 2.78 3iwfB1 ASN 65 HD21 0.04 0.02 0.03 -0.04 7.03 7.07 3iwfB1 ASN 65 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 3iwfB1 GLU 66 H -0.00 0.29 -0.46 -0.55 8.60 7.88 3iwfB1 GLU 66 HA -0.02 0.04 0.42 -0.75 4.29 3.98 3iwfB1 GLU 66 HB2 0.01 0.02 -0.03 -0.04 2.09 2.05 3iwfB1 GLU 66 HB3 0.02 0.12 -0.28 -0.04 1.99 1.80 3iwfB1 GLU 66 HG2 0.02 0.03 -0.23 -0.04 2.34 2.12 3iwfB1 GLU 66 HG3 0.01 0.01 0.01 -0.04 2.34 2.32 3iwfB1 LEU 67 H -0.03 0.60 -0.18 -0.55 8.37 8.22 3iwfB1 LEU 67 HA 0.01 0.00 0.42 -0.75 4.35 4.03 3iwfB1 LEU 67 HB2 0.05 0.02 0.00 -0.04 1.64 1.66 3iwfB1 LEU 67 HB3 -0.08 0.13 0.10 -0.04 1.64 1.75 3iwfB1 LEU 67 HG -0.01 0.03 -0.32 -0.04 1.64 1.29 3iwfB1 LEU 67 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.90 3iwfB1 LEU 67 HD23 0.14 -0.01 -0.08 -0.04 0.89 0.90 3iwfB1 LYS 68 H -0.24 0.48 -0.20 -0.55 8.42 7.91 3iwfB1 LYS 68 HA -0.11 0.05 0.34 -0.75 4.32 3.84 3iwfB1 LYS 68 HB2 -0.22 0.05 0.15 -0.04 1.87 1.80 3iwfB1 LYS 68 HB3 -0.14 0.08 0.09 -0.04 1.79 1.78 3iwfB1 LYS 68 HG2 -0.30 -0.03 -0.12 -0.04 1.46 0.97 3iwfB1 LYS 68 HG3 -0.81 0.06 0.03 -0.04 1.46 0.69 3iwfB1 LYS 68 HD2 -0.17 0.25 0.04 -0.04 1.69 1.78 3iwfB1 LYS 68 HD3 -0.36 0.04 -0.03 -0.04 1.68 1.29 3iwfB1 LYS 68 HE2 -0.91 -0.14 -0.13 -0.04 2.99 1.77 3iwfB1 LYS 68 HE3 -0.23 0.03 0.03 -0.04 2.99 2.78 3iwfB1 THR 69 H -0.07 0.39 -0.16 -0.55 8.28 7.89 3iwfB1 THR 69 HA -0.03 0.00 0.42 -0.75 4.39 4.02 3iwfB1 THR 69 HB -0.02 0.00 0.17 -0.04 4.32 4.42 3iwfB1 THR 69 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.00 3iwfB1 ARG 70 H -0.01 0.69 -0.09 -0.55 8.46 8.50 3iwfB1 ARG 70 HA -0.01 0.04 0.48 -0.75 4.34 4.10 3iwfB1 ARG 70 HB2 0.06 0.11 0.16 -0.04 1.90 2.19 3iwfB1 ARG 70 HB3 0.13 -0.13 0.03 -0.04 1.80 1.79 3iwfB1 ARG 70 HG2 0.03 -0.02 0.01 -0.04 1.67 1.65 3iwfB1 ARG 70 HG3 0.02 0.13 0.06 -0.04 1.67 1.84 3iwfB1 ARG 70 HD2 0.04 -0.05 -0.04 -0.04 3.22 3.13 3iwfB1 ARG 70 HD3 0.05 0.01 -0.08 -0.04 3.22 3.16 3iwfB1 LEU 71 H 0.03 0.67 -0.09 -0.55 8.37 8.44 3iwfB1 LEU 71 HA 0.21 -0.07 0.39 -0.75 4.35 4.13 3iwfB1 LEU 71 HB2 -0.01 0.12 0.12 -0.04 1.64 1.83 3iwfB1 LEU 71 HB3 0.03 0.02 -0.03 -0.04 1.64 1.61 3iwfB1 LEU 71 HG 0.05 0.10 0.02 -0.04 1.64 1.77 3iwfB1 LEU 71 HD13 0.00 -0.00 -0.09 -0.04 0.93 0.80 3iwfB1 LEU 71 HD23 0.07 -0.03 -0.04 -0.04 0.89 0.84 3iwfB1 SER 72 H -0.02 0.40 -0.38 -0.55 8.46 7.91 3iwfB1 SER 72 HA -0.03 0.01 0.22 -0.75 4.49 3.94 3iwfB1 SER 72 HB2 0.05 0.09 0.02 -0.04 3.95 4.06 3iwfB1 SER 72 HB3 -0.00 0.08 0.07 -0.04 3.93 4.04 3iwfB1 LYS 73 H -0.14 0.35 -0.37 -0.55 8.42 7.70 3iwfB1 LYS 73 HA -0.19 -0.00 0.45 -0.75 4.32 3.83 3iwfB1 LYS 73 HB2 -0.87 0.08 0.07 -0.04 1.87 1.10 3iwfB1 LYS 73 HB3 -0.49 -0.07 0.12 -0.04 1.79 1.31 3iwfB1 LYS 73 HG2 -0.16 0.20 0.18 -0.04 1.46 1.64 3iwfB1 LYS 73 HG3 -0.21 -0.09 0.07 -0.04 1.46 1.20 3iwfB1 LYS 73 HD2 -0.14 -0.04 0.04 -0.04 1.69 1.52 3iwfB1 LYS 73 HD3 -0.11 -0.01 -0.01 -0.04 1.68 1.51 3iwfB1 LYS 73 HE2 -0.06 0.06 -0.05 -0.04 2.99 2.90 3iwfB1 LYS 73 HE3 -0.07 -0.05 -0.02 -0.04 2.99 2.81 3iwfB1 PHE 74 H -0.05 0.53 -0.34 -0.55 8.34 7.93 3iwfB1 PHE 74 HA -0.01 0.15 0.89 -0.75 4.62 4.90 3iwfB1 PHE 74 HB2 -0.01 0.07 0.09 -0.04 3.15 3.26 3iwfB1 PHE 74 HB3 -0.01 -0.07 0.18 -0.04 3.06 3.12 3iwfB1 PHE 74 HD2 -0.01 0.07 0.03 -0.04 7.28 7.33 3iwfB1 PHE 74 HE2 -0.00 -0.09 0.03 -0.04 7.38 7.28 3iwfB1 PHE 74 HZ 0.00 0.20 0.19 -0.04 7.32 7.68 3iwfB1 LEU 75 H 0.01 0.38 -0.25 -0.55 8.37 7.96 3iwfB1 LEU 75 HA 0.03 0.10 0.83 -0.75 4.35 4.55 3iwfB1 LEU 75 HB2 -0.08 0.10 0.10 -0.04 1.64 1.72 3iwfB1 LEU 75 HB3 -0.18 -0.00 0.11 -0.04 1.64 1.52 3iwfB1 LEU 75 HG -0.02 0.10 -0.22 -0.04 1.64 1.47 3iwfB1 LEU 75 HD13 -0.35 0.01 -0.06 -0.04 0.93 0.48 3iwfB1 LEU 75 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 3iwfB1 PRO 76 HA 0.05 0.01 0.40 -0.51 4.44 4.38 3iwfB1 PRO 76 HB2 0.13 0.02 0.02 -0.04 2.28 2.41 3iwfB1 PRO 76 HB3 0.05 0.00 0.11 -0.04 2.02 2.14 3iwfB1 PRO 76 HG2 0.02 -0.00 0.09 -0.04 2.03 2.09 3iwfB1 PRO 76 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 3iwfB1 PRO 76 HD2 0.08 0.07 0.19 -0.04 3.68 3.97 3iwfB1 PRO 76 HD3 0.03 0.13 0.23 -0.04 3.65 3.99 3iwfB1 LYS 77 H 0.04 0.04 0.17 -0.55 8.42 8.11 3iwfB1 LYS 77 HA 0.05 0.16 0.71 -0.75 4.32 4.49 3iwfB1 LYS 77 HB2 0.00 -0.07 0.01 -0.04 1.87 1.77 3iwfB1 LYS 77 HB3 -0.00 -0.00 -0.06 -0.04 1.79 1.68 3iwfB1 LYS 77 HG2 0.01 0.02 -0.10 -0.04 1.46 1.34 3iwfB1 LYS 77 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 3iwfB1 LYS 77 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.58 3iwfB1 LYS 77 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.51 3iwfB1 LYS 77 HE2 -0.02 -0.04 -0.57 -0.04 2.99 2.33 3iwfB1 LYS 77 HE3 -0.02 -0.05 -0.20 -0.04 2.99 2.68 3iwfB1 GLU 78 H -0.01 0.66 0.23 -0.55 8.60 8.94 3iwfB1 GLU 78 HA -0.00 0.15 0.83 -0.75 4.29 4.50 3iwfB1 GLU 78 HB2 -0.06 0.03 -0.02 -0.04 2.09 1.99 3iwfB1 GLU 78 HB3 -0.04 -0.01 0.02 -0.04 1.99 1.92 3iwfB1 GLU 78 HG2 -0.04 0.07 -0.19 -0.04 2.34 2.14 3iwfB1 GLU 78 HG3 -0.13 0.07 -0.10 -0.04 2.34 2.14 3iwfB1 VAL 79 H -0.06 0.14 0.11 -0.55 8.24 7.88 3iwfB1 VAL 79 HA -0.16 0.08 0.43 -0.75 4.13 3.73 3iwfB1 VAL 79 HB -0.53 -0.00 0.04 -0.04 2.12 1.59 3iwfB1 VAL 79 HG13 -0.73 -0.03 -0.29 -0.04 0.97 -0.13 3iwfB1 VAL 79 HG23 -0.17 0.03 0.03 -0.04 0.95 0.79 3iwfB1 THR 80 H -0.13 0.18 0.19 -0.55 8.28 7.97 3iwfB1 THR 80 HA -0.04 0.00 0.55 -0.75 4.39 4.14 3iwfB1 THR 80 HB -0.03 0.00 -0.02 -0.04 4.32 4.23 3iwfB1 THR 80 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.05 3iwfB1 GLN 81 H -0.15 0.22 -0.01 -0.55 8.47 7.98 3iwfB1 GLN 81 HA 0.03 0.17 0.72 -0.75 4.36 4.53 3iwfB1 TYR 82 H 0.27 0.20 -0.01 -0.55 8.29 8.21 3iwfB1 TYR 82 HA -0.00 0.00 0.68 -0.75 4.56 4.49 3iwfB1 TYR 82 HB2 -0.00 0.00 0.17 -0.04 3.06 3.19 3iwfB1 TYR 82 HB3 -0.00 0.00 0.02 -0.04 2.98 2.96 3iwfB1 TYR 82 HD2 -0.00 -0.00 -0.05 -0.04 7.15 7.05 3iwfB1 TYR 82 HE2 -0.00 0.05 -0.07 -0.04 6.85 6.78 3iwfB1 ASN 83 H -0.00 0.36 0.09 -0.55 8.53 8.42 3iwfB1 ASN 83 HA 0.04 0.12 0.78 -0.75 4.76 4.95 3iwfB1 ASN 83 HB2 -0.01 0.03 0.13 -0.04 2.88 2.99 3iwfB1 ASN 83 HB3 0.01 0.07 -0.01 -0.04 2.79 2.82 3iwfB1 ASN 83 HD21 -0.01 -0.02 -0.12 -0.04 7.03 6.85 3iwfB1 ASN 83 HD22 -0.02 0.04 -0.02 -0.04 7.74 7.70 3iwfB1 VAL 84 H 0.03 0.15 0.05 -0.55 8.24 7.91 3iwfB1 VAL 84 HA 0.03 0.15 0.26 -0.75 4.13 3.81 3iwfB1 VAL 84 HB 0.02 0.01 0.09 -0.04 2.12 2.20 3iwfB1 VAL 84 HG13 0.01 0.01 0.04 -0.04 0.97 0.99 3iwfB1 VAL 84 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 3iwfB1 ASN 97 HA -0.06 -0.09 0.26 -0.75 4.76 4.12 3iwfB1 ASN 97 HB2 -0.03 -0.01 -0.10 -0.04 2.88 2.70 3iwfB1 ASN 97 HB3 -0.03 0.00 -0.18 -0.04 2.79 2.54 3iwfB1 ASN 97 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.94 3iwfB1 ASN 97 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.67 3iwfB1 LYS 98 H -0.03 0.49 0.25 -0.55 8.42 8.58 3iwfB1 LYS 98 HA -0.02 0.17 0.92 -0.75 4.32 4.63 3iwfB1 LYS 98 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.86 3iwfB1 LYS 98 HB3 -0.03 -0.03 -0.13 -0.04 1.79 1.57 3iwfB1 LYS 98 HG2 -0.04 0.10 -0.08 -0.04 1.46 1.40 3iwfB1 LYS 98 HG3 -0.03 0.15 -0.25 -0.04 1.46 1.28 3iwfB1 LYS 98 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.55 3iwfB1 LYS 98 HD3 -0.02 -0.05 -0.10 -0.04 1.68 1.46 3iwfB1 LYS 98 HE2 -0.02 0.09 -0.31 -0.04 2.99 2.70 3iwfB1 LYS 98 HE3 -0.03 -0.03 -0.12 -0.04 2.99 2.77 3iwfB1 LEU 99 H -0.02 0.09 0.13 -0.55 8.37 8.02 3iwfB1 LEU 99 HA 0.00 0.07 0.42 -0.75 4.35 4.09 3iwfB1 LEU 99 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.66 3iwfB1 LEU 99 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 3iwfB1 LEU 99 HG 0.01 0.30 -0.22 -0.04 1.64 1.69 3iwfB1 LEU 99 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.71 3iwfB1 LEU 99 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.75 3iwfB1 HIS 100 H 0.11 0.22 0.14 -0.55 8.41 8.33 3iwfB1 HIS 100 HA 0.01 -0.07 0.41 -0.75 4.63 4.23 3iwfB1 HIS 100 HB2 0.02 0.28 0.07 -0.04 3.26 3.60 3iwfB1 HIS 100 HB3 -0.00 -0.03 0.06 -0.04 3.20 3.18 3iwfB1 HIS 100 HD2 0.11 0.16 0.01 -0.04 6.97 7.21 3iwfB1 HIS 100 HE1 -0.15 -0.03 -0.05 -0.04 7.75 7.47 3iwfB1 SER 101 H -0.42 0.03 0.15 -0.55 8.46 7.67 3iwfB1 SER 101 HA -0.02 0.02 0.40 -0.75 4.49 4.14 3iwfB1 SER 101 HB2 -0.04 -0.06 0.06 -0.04 3.95 3.86 3iwfB1 SER 101 HB3 -0.13 0.01 0.12 -0.04 3.93 3.89 3iwfB1 ARG 102 H 0.01 0.05 0.06 -0.55 8.46 8.03 3iwfB1 ARG 102 HA 0.02 0.35 0.61 -0.75 4.34 4.56 3iwfB1 ARG 102 HB2 -0.01 -0.08 0.06 -0.04 1.90 1.82 3iwfB1 ARG 102 HB3 -0.04 -0.01 0.06 -0.04 1.80 1.77 3iwfB1 ARG 102 HG2 -0.03 -0.08 -0.34 -0.04 1.67 1.18 3iwfB1 ARG 102 HG3 0.01 0.21 -0.27 -0.04 1.67 1.59 3iwfB1 ARG 102 HD2 -0.01 -0.09 -0.04 -0.04 3.22 3.03 3iwfB1 ARG 102 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.07