============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 2 1.000 -12.501 -5.929 6.229 -99.200 -91.000 PHE 26 1.000 -0.646 -1.740 -3.203 -99.200 -91.000 TYR 31 0.840 -9.282 9.485 -6.475 -99.200 -91.000 HIS 44 0.900 1.646 -7.829 -2.442 -99.200 -91.000 PHE 56 1.000 -9.839 -4.029 0.588 -99.200 -91.000 TYR 57 0.840 -14.994 -4.926 -4.179 -99.200 -91.000 HIS 80 0.900 -4.873 -12.063 -10.501 -99.200 -91.000 TYR 82 0.840 -8.895 -17.198 -7.886 -99.200 -91.000 HIS 88 0.900 -3.440 3.420 -7.200 -99.200 -91.000 PHE 91 1.000 -8.031 1.901 -0.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b75A1 MET 1 H -0.14 0.00 -0.19 -0.55 8.47 7.59 1b75A1 MET 1 HA -0.13 -0.07 0.17 -0.75 4.52 3.74 1b75A1 MET 1 HB2 -0.78 0.03 0.13 -0.04 2.15 1.49 1b75A1 MET 1 HB3 -0.30 -0.08 -0.02 -0.04 2.03 1.59 1b75A1 MET 1 HG2 -0.26 -0.03 -0.15 -0.04 2.63 2.15 1b75A1 MET 1 HG3 -0.29 0.17 0.04 -0.04 2.56 2.44 1b75A1 MET 1 HE3 -0.09 -0.02 -0.02 -0.04 2.10 1.93 1b75A1 PHE 2 H -0.46 0.14 0.18 -0.55 8.34 7.64 1b75A1 PHE 2 HA -0.01 0.12 0.44 -0.75 4.62 4.41 1b75A1 PHE 2 HB2 -0.05 -0.04 0.06 -0.04 3.15 3.07 1b75A1 PHE 2 HB3 0.02 -0.07 0.08 -0.04 3.06 3.05 1b75A1 PHE 2 HD2 -0.08 -0.04 -0.05 -0.04 7.28 7.07 1b75A1 PHE 2 HE2 -0.01 0.04 -0.02 -0.04 7.38 7.35 1b75A1 PHE 2 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.20 1b75A1 THR 3 H 0.16 0.15 0.04 -0.55 8.28 8.08 1b75A1 THR 3 HA 0.04 0.19 0.72 -0.75 4.39 4.58 1b75A1 THR 3 HB 0.05 -0.02 0.16 -0.04 4.32 4.47 1b75A1 THR 3 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.10 1b75A1 ILE 4 H 0.04 0.60 0.06 -0.55 8.25 8.39 1b75A1 ILE 4 HA 0.07 0.04 0.74 -0.75 4.18 4.27 1b75A1 ILE 4 HB -0.00 0.07 0.13 -0.04 1.89 2.05 1b75A1 ILE 4 HG12 0.34 0.03 -0.08 -0.04 1.49 1.74 1b75A1 ILE 4 HG13 0.23 -0.03 -0.02 -0.04 1.21 1.35 1b75A1 ILE 4 HG23 0.10 -0.01 -0.12 -0.04 0.93 0.86 1b75A1 ILE 4 HD13 0.21 0.02 -0.17 -0.04 0.88 0.90 1b75A1 ASN 5 H 0.02 0.12 0.18 -0.55 8.53 8.31 1b75A1 ASN 5 HA -0.01 0.09 0.57 -0.75 4.76 4.66 1b75A1 ASN 5 HB2 0.01 -0.09 0.12 -0.04 2.88 2.87 1b75A1 ASN 5 HB3 -0.00 0.02 0.06 -0.04 2.79 2.83 1b75A1 ASN 5 HD21 0.01 -0.06 0.04 -0.04 7.03 6.98 1b75A1 ASN 5 HD22 0.01 0.05 0.03 -0.04 7.74 7.79 1b75A1 ALA 6 H -0.02 0.44 0.38 -0.55 8.40 8.66 1b75A1 ALA 6 HA -0.03 0.08 0.55 -0.75 4.34 4.18 1b75A1 ALA 6 HB3 -0.05 0.02 -0.12 -0.04 1.41 1.22 1b75A1 GLU 7 H -0.03 0.21 0.32 -0.55 8.60 8.55 1b75A1 GLU 7 HA -0.02 0.16 0.73 -0.75 4.29 4.40 1b75A1 GLU 7 HB2 -0.01 0.07 -0.11 -0.04 2.09 2.00 1b75A1 GLU 7 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.95 1b75A1 GLU 7 HG2 -0.01 -0.03 -0.07 -0.04 2.34 2.20 1b75A1 GLU 7 HG3 -0.01 0.01 0.11 -0.04 2.34 2.41 1b75A1 VAL 8 H -0.01 0.22 0.09 -0.55 8.24 7.98 1b75A1 VAL 8 HA -0.01 0.17 0.55 -0.75 4.13 4.09 1b75A1 VAL 8 HB -0.01 0.09 0.15 -0.04 2.12 2.31 1b75A1 VAL 8 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.90 1b75A1 VAL 8 HG23 -0.01 0.01 0.08 -0.04 0.95 0.99 1b75A1 ARG 9 H -0.01 0.36 0.19 -0.55 8.46 8.44 1b75A1 ARG 9 HA -0.00 -0.08 0.19 -0.75 4.34 3.69 1b75A1 ARG 9 HB2 0.01 0.14 -0.20 -0.04 1.90 1.80 1b75A1 ARG 9 HB3 0.00 0.13 0.03 -0.04 1.80 1.93 1b75A1 ARG 9 HG2 0.01 -0.08 -0.02 -0.04 1.67 1.54 1b75A1 ARG 9 HG3 0.01 -0.04 -0.11 -0.04 1.67 1.50 1b75A1 ARG 9 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.14 1b75A1 ARG 9 HD3 0.02 0.01 -0.11 -0.04 3.22 3.11 1b75A1 LYS 10 H -0.01 0.12 -0.20 -0.55 8.42 7.78 1b75A1 LYS 10 HA 0.00 -0.03 0.66 -0.75 4.32 4.20 1b75A1 LYS 10 HB2 -0.00 0.27 -0.26 -0.04 1.87 1.83 1b75A1 LYS 10 HB3 -0.00 -0.11 -0.13 -0.04 1.79 1.51 1b75A1 LYS 10 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 1b75A1 LYS 10 HG3 -0.00 0.04 0.02 -0.04 1.46 1.48 1b75A1 LYS 10 HD2 -0.00 -0.06 -0.12 -0.04 1.69 1.46 1b75A1 LYS 10 HD3 -0.00 -0.02 -0.47 -0.04 1.68 1.16 1b75A1 LYS 10 HE2 0.00 -0.08 -0.25 -0.04 2.99 2.62 1b75A1 LYS 10 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1b75A1 GLU 11 H 0.00 0.08 -0.05 -0.55 8.60 8.08 1b75A1 GLU 11 HA 0.00 0.18 0.64 -0.75 4.29 4.36 1b75A1 GLU 11 HB2 0.01 -0.13 -0.17 -0.04 2.09 1.75 1b75A1 GLU 11 HB3 0.01 0.10 -0.11 -0.04 1.99 1.94 1b75A1 GLU 11 HG2 0.00 -0.01 -0.28 -0.04 2.34 2.02 1b75A1 GLU 11 HG3 0.01 -0.24 -0.06 -0.04 2.34 2.00 1b75A1 GLN 12 H 0.00 0.08 0.00 -0.55 8.47 8.01 1b75A1 GLN 12 HA 0.00 0.10 0.41 -0.75 4.36 4.11 1b75A1 GLN 12 HB2 0.00 -0.03 0.16 -0.04 2.15 2.24 1b75A1 GLN 12 HB3 0.00 0.08 0.05 -0.04 2.02 2.11 1b75A1 GLN 12 HG2 0.00 0.04 0.02 -0.04 2.40 2.42 1b75A1 GLN 12 HG3 0.00 0.06 0.00 -0.04 2.39 2.41 1b75A1 GLN 12 HE21 0.00 0.09 -0.11 -0.04 6.97 6.91 1b75A1 GLN 12 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.61 1b75A1 GLY 13 H 0.00 0.38 0.27 -0.55 8.43 8.53 1b75A1 GLY 13 HA2 0.00 0.04 0.31 -0.51 4.01 3.85 1b75A1 GLY 13 HA3 0.00 0.06 0.38 -0.51 4.01 3.95 1b75A1 LYS 14 H 0.00 0.27 0.10 -0.55 8.42 8.24 1b75A1 LYS 14 HA 0.00 0.15 0.69 -0.75 4.32 4.42 1b75A1 LYS 14 HB2 0.00 0.05 -0.12 -0.04 1.87 1.76 1b75A1 LYS 14 HB3 0.00 -0.00 0.02 -0.04 1.79 1.77 1b75A1 LYS 14 HG2 0.00 -0.05 0.13 -0.04 1.46 1.50 1b75A1 LYS 14 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 1b75A1 LYS 14 HD2 0.00 0.01 -0.34 -0.04 1.69 1.32 1b75A1 LYS 14 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1b75A1 LYS 14 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1b75A1 LYS 14 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1b75A1 GLY 15 H 0.00 0.20 0.13 -0.55 8.43 8.21 1b75A1 GLY 15 HA2 0.00 0.06 0.35 -0.51 4.01 3.91 1b75A1 GLY 15 HA3 0.00 0.12 0.73 -0.51 4.01 4.36 1b75A1 ALA 16 H 0.01 0.32 0.11 -0.55 8.40 8.29 1b75A1 ALA 16 HA 0.00 -0.10 0.55 -0.75 4.34 4.04 1b75A1 ALA 16 HB3 0.01 0.07 0.00 -0.04 1.41 1.45 1b75A1 SER 17 H 0.01 0.05 -0.04 -0.55 8.46 7.93 1b75A1 SER 17 HA 0.01 -0.12 0.24 -0.75 4.49 3.87 1b75A1 SER 17 HB2 0.02 0.23 -0.13 -0.04 3.95 4.02 1b75A1 SER 17 HB3 0.02 -0.01 0.10 -0.04 3.93 4.01 1b75A1 ARG 18 H 0.01 0.01 -0.28 -0.55 8.46 7.65 1b75A1 ARG 18 HA 0.01 0.25 0.71 -0.75 4.34 4.55 1b75A1 ARG 18 HB2 0.01 -0.05 -0.03 -0.04 1.90 1.79 1b75A1 ARG 18 HB3 0.01 0.06 0.13 -0.04 1.80 1.95 1b75A1 ARG 18 HG2 0.01 0.09 -0.08 -0.04 1.67 1.65 1b75A1 ARG 18 HG3 0.01 0.02 -0.33 -0.04 1.67 1.33 1b75A1 ARG 18 HD2 0.00 0.13 0.06 -0.04 3.22 3.37 1b75A1 ARG 18 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1b75A1 ARG 19 H 0.01 -0.02 -0.34 -0.55 8.46 7.57 1b75A1 ARG 19 HA 0.01 0.23 0.36 -0.75 4.34 4.18 1b75A1 ARG 19 HB2 0.01 0.26 -0.22 -0.04 1.90 1.91 1b75A1 ARG 19 HB3 0.01 -0.18 -0.07 -0.04 1.80 1.52 1b75A1 ARG 19 HG2 0.01 -0.06 -0.03 -0.04 1.67 1.54 1b75A1 ARG 19 HG3 0.01 -0.08 -0.08 -0.04 1.67 1.48 1b75A1 ARG 19 HD2 0.01 0.13 0.06 -0.04 3.22 3.38 1b75A1 ARG 19 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1b75A1 LEU 20 H 0.02 0.04 -0.01 -0.55 8.37 7.87 1b75A1 LEU 20 HA 0.03 -0.03 0.34 -0.75 4.35 3.93 1b75A1 LEU 20 HB2 0.05 0.21 -0.19 -0.04 1.64 1.68 1b75A1 LEU 20 HB3 0.02 -0.08 0.00 -0.04 1.64 1.55 1b75A1 LEU 20 HG 0.03 -0.17 -0.02 -0.04 1.64 1.44 1b75A1 LEU 20 HD13 0.06 0.07 -0.16 -0.04 0.93 0.86 1b75A1 LEU 20 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.80 1b75A1 ARG 21 H 0.02 -0.02 -0.40 -0.55 8.46 7.51 1b75A1 ARG 21 HA 0.02 0.20 0.42 -0.75 4.34 4.23 1b75A1 ARG 21 HB2 0.03 -0.04 0.05 -0.04 1.90 1.89 1b75A1 ARG 21 HB3 0.02 0.02 0.09 -0.04 1.80 1.89 1b75A1 ARG 21 HG2 0.01 0.04 0.09 -0.04 1.67 1.77 1b75A1 ARG 21 HG3 0.02 0.03 0.03 -0.04 1.67 1.71 1b75A1 ARG 21 HD2 0.02 -0.01 0.04 -0.04 3.22 3.23 1b75A1 ARG 21 HD3 0.01 -0.00 0.05 -0.04 3.22 3.24 1b75A1 ALA 22 H 0.01 0.32 -0.62 -0.55 8.40 7.56 1b75A1 ALA 22 HA -0.00 0.07 0.47 -0.75 4.34 4.12 1b75A1 ALA 22 HB3 0.00 0.03 -0.08 -0.04 1.41 1.32 1b75A1 ALA 23 H 0.01 0.49 0.10 -0.55 8.40 8.45 1b75A1 ALA 23 HA 0.00 0.13 0.57 -0.75 4.34 4.29 1b75A1 ALA 23 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 1b75A1 ASN 24 H 0.02 0.02 0.03 -0.55 8.53 8.06 1b75A1 ASN 24 HA -0.02 0.28 0.60 -0.75 4.76 4.86 1b75A1 ASN 24 HB2 -0.02 0.19 -0.20 -0.04 2.88 2.81 1b75A1 ASN 24 HB3 0.04 -0.14 0.18 -0.04 2.79 2.83 1b75A1 ASN 24 HD21 0.07 -0.03 0.08 -0.04 7.03 7.10 1b75A1 ASN 24 HD22 0.12 0.07 0.02 -0.04 7.74 7.90 1b75A1 LYS 25 H 0.07 0.46 0.22 -0.55 8.42 8.62 1b75A1 LYS 25 HA 0.16 0.02 0.68 -0.75 4.32 4.42 1b75A1 LYS 25 HB2 0.03 -0.14 0.04 -0.04 1.87 1.76 1b75A1 LYS 25 HB3 -0.01 0.17 0.13 -0.04 1.79 2.04 1b75A1 LYS 25 HG2 0.04 0.04 0.02 -0.04 1.46 1.52 1b75A1 LYS 25 HG3 0.03 -0.10 -0.17 -0.04 1.46 1.18 1b75A1 LYS 25 HD2 -0.00 -0.06 -0.10 -0.04 1.69 1.49 1b75A1 LYS 25 HD3 -0.01 0.02 -0.21 -0.04 1.68 1.44 1b75A1 LYS 25 HE2 0.00 0.03 -0.08 -0.04 2.99 2.90 1b75A1 LYS 25 HE3 0.02 0.02 -0.04 -0.04 2.99 2.94 1b75A1 PHE 26 H -0.15 0.74 0.28 -0.55 8.34 8.66 1b75A1 PHE 26 HA 0.05 0.02 0.48 -0.75 4.62 4.42 1b75A1 PHE 26 HB2 0.07 0.10 0.15 -0.04 3.15 3.42 1b75A1 PHE 26 HB3 0.07 0.04 -0.11 -0.04 3.06 3.02 1b75A1 PHE 26 HD2 0.09 -0.01 -0.22 -0.04 7.28 7.10 1b75A1 PHE 26 HE2 -0.07 -0.15 -0.14 -0.04 7.38 6.98 1b75A1 PHE 26 HZ -0.06 -0.14 -0.19 -0.04 7.32 6.89 1b75A1 PRO 27 HA -0.09 0.02 0.68 -0.51 4.44 4.54 1b75A1 PRO 27 HB2 0.10 0.07 0.03 -0.04 2.28 2.44 1b75A1 PRO 27 HB3 0.04 -0.10 0.08 -0.04 2.02 2.00 1b75A1 PRO 27 HG2 0.21 0.08 0.09 -0.04 2.03 2.36 1b75A1 PRO 27 HG3 0.10 0.01 0.06 -0.04 2.03 2.17 1b75A1 PRO 27 HD2 0.24 0.20 0.25 -0.04 3.68 4.33 1b75A1 PRO 27 HD3 0.10 0.01 0.15 -0.04 3.65 3.86 1b75A1 ALA 28 H -0.03 0.65 0.38 -0.55 8.40 8.85 1b75A1 ALA 28 HA -0.37 0.07 0.77 -0.75 4.34 4.05 1b75A1 ALA 28 HB3 -0.00 0.04 0.01 -0.04 1.41 1.42 1b75A1 ILE 29 H 0.06 0.59 0.38 -0.55 8.25 8.73 1b75A1 ILE 29 HA 0.09 0.24 0.96 -0.75 4.18 4.72 1b75A1 ILE 29 HB 0.39 -0.02 0.06 -0.04 1.89 2.28 1b75A1 ILE 29 HG12 0.12 0.01 -0.16 -0.04 1.49 1.42 1b75A1 ILE 29 HG13 0.41 -0.06 -0.42 -0.04 1.21 1.10 1b75A1 ILE 29 HG23 -0.25 -0.01 -0.31 -0.04 0.93 0.32 1b75A1 ILE 29 HD13 0.13 0.01 -0.10 -0.04 0.88 0.88 1b75A1 ILE 30 H 0.01 0.59 0.20 -0.55 8.25 8.50 1b75A1 ILE 30 HA 0.26 0.10 0.82 -0.75 4.18 4.60 1b75A1 ILE 30 HB -0.01 -0.02 0.16 -0.04 1.89 1.98 1b75A1 ILE 30 HG12 -0.08 -0.02 -0.17 -0.04 1.49 1.18 1b75A1 ILE 30 HG13 0.05 0.01 -0.23 -0.04 1.21 1.01 1b75A1 ILE 30 HG23 0.02 0.00 -0.22 -0.04 0.93 0.69 1b75A1 ILE 30 HD13 -0.13 0.00 -0.10 -0.04 0.88 0.62 1b75A1 TYR 31 H 0.36 0.69 0.15 -0.55 8.29 8.94 1b75A1 TYR 31 HA 0.05 0.07 0.74 -0.75 4.56 4.66 1b75A1 TYR 31 HB2 0.06 0.14 0.13 -0.04 3.06 3.34 1b75A1 TYR 31 HB3 0.04 -0.03 -0.01 -0.04 2.98 2.94 1b75A1 TYR 31 HD2 0.07 0.08 -0.08 -0.04 7.15 7.18 1b75A1 TYR 31 HE2 0.07 0.00 -0.06 -0.04 6.85 6.82 1b75A1 GLY 32 H 0.14 0.12 0.05 -0.55 8.43 8.19 1b75A1 GLY 32 HA2 0.07 0.11 0.82 -0.51 4.01 4.50 1b75A1 GLY 32 HA3 0.05 0.00 0.36 -0.51 4.01 3.92 1b75A1 GLY 33 H 0.06 -0.03 0.17 -0.55 8.43 8.08 1b75A1 GLY 33 HA2 0.07 0.05 0.24 -0.51 4.01 3.86 1b75A1 GLY 33 HA3 0.04 0.18 0.65 -0.51 4.01 4.37 1b75A1 LYS 34 H 0.05 0.07 0.09 -0.55 8.42 8.08 1b75A1 LYS 34 HA 0.03 0.13 0.48 -0.75 4.32 4.20 1b75A1 LYS 34 HB2 0.02 0.21 -0.00 -0.04 1.87 2.05 1b75A1 LYS 34 HB3 0.02 -0.14 0.04 -0.04 1.79 1.67 1b75A1 LYS 34 HG2 0.01 -0.01 -0.21 -0.04 1.46 1.22 1b75A1 LYS 34 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 1b75A1 LYS 34 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1b75A1 LYS 34 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1b75A1 LYS 34 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 1b75A1 LYS 34 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1b75A1 GLU 35 H 0.02 0.03 0.16 -0.55 8.60 8.26 1b75A1 GLU 35 HA 0.01 0.14 0.55 -0.75 4.29 4.23 1b75A1 GLU 35 HB2 0.00 -0.01 0.09 -0.04 2.09 2.14 1b75A1 GLU 35 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 1b75A1 GLU 35 HG2 -0.01 0.12 0.09 -0.04 2.34 2.51 1b75A1 GLU 35 HG3 -0.00 -0.01 0.12 -0.04 2.34 2.40 1b75A1 ALA 36 H -0.00 0.08 0.17 -0.55 8.40 8.10 1b75A1 ALA 36 HA -0.01 0.07 0.45 -0.75 4.34 4.10 1b75A1 ALA 36 HB3 -0.02 0.01 0.12 -0.04 1.41 1.49 1b75A1 PRO 37 HA -0.17 0.11 0.45 -0.51 4.44 4.32 1b75A1 PRO 37 HB2 -0.67 -0.00 -0.20 -0.04 2.28 1.37 1b75A1 PRO 37 HB3 -0.91 -0.07 0.03 -0.04 2.02 1.03 1b75A1 PRO 37 HG2 -0.26 0.02 -0.04 -0.04 2.03 1.71 1b75A1 PRO 37 HG3 -0.53 0.03 -0.00 -0.04 2.03 1.49 1b75A1 PRO 37 HD2 -0.08 0.08 0.21 -0.04 3.68 3.84 1b75A1 PRO 37 HD3 -0.09 0.14 0.21 -0.04 3.65 3.86 1b75A1 LEU 38 H -0.12 0.61 0.28 -0.55 8.37 8.60 1b75A1 LEU 38 HA -0.05 0.13 0.69 -0.75 4.35 4.37 1b75A1 LEU 38 HB2 -0.04 -0.04 0.20 -0.04 1.64 1.71 1b75A1 LEU 38 HB3 -0.03 0.02 -0.03 -0.04 1.64 1.56 1b75A1 LEU 38 HG -0.03 -0.02 -0.02 -0.04 1.64 1.53 1b75A1 LEU 38 HD13 -0.03 0.03 -0.09 -0.04 0.93 0.79 1b75A1 LEU 38 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.81 1b75A1 ALA 39 H -0.03 0.22 0.17 -0.55 8.40 8.22 1b75A1 ALA 39 HA 0.03 0.15 0.82 -0.75 4.34 4.58 1b75A1 ALA 39 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 1b75A1 ILE 40 H 0.03 0.77 0.47 -0.55 8.25 8.97 1b75A1 ILE 40 HA -0.01 -0.02 0.99 -0.75 4.18 4.38 1b75A1 ILE 40 HB -0.02 -0.03 0.15 -0.04 1.89 1.95 1b75A1 ILE 40 HG12 -0.03 -0.05 -0.13 -0.04 1.49 1.25 1b75A1 ILE 40 HG13 0.03 0.12 -0.01 -0.04 1.21 1.30 1b75A1 ILE 40 HG23 -0.02 -0.03 -0.34 -0.04 0.93 0.51 1b75A1 ILE 40 HD13 0.04 -0.03 -0.20 -0.04 0.88 0.65 1b75A1 GLU 41 H -0.02 0.44 0.45 -0.55 8.60 8.91 1b75A1 GLU 41 HA -0.06 0.09 0.69 -0.75 4.29 4.25 1b75A1 GLU 41 HB2 -0.03 -0.14 0.15 -0.04 2.09 2.03 1b75A1 GLU 41 HB3 -0.04 0.03 -0.02 -0.04 1.99 1.92 1b75A1 GLU 41 HG2 -0.01 -0.18 0.04 -0.04 2.34 2.15 1b75A1 GLU 41 HG3 -0.01 0.20 -0.08 -0.04 2.34 2.41 1b75A1 LEU 42 H -0.19 0.22 0.17 -0.55 8.37 8.03 1b75A1 LEU 42 HA -0.10 0.13 0.58 -0.75 4.35 4.21 1b75A1 LEU 42 HB2 -0.31 -0.06 -0.17 -0.04 1.64 1.06 1b75A1 LEU 42 HB3 -0.90 0.16 0.01 -0.04 1.64 0.88 1b75A1 LEU 42 HG -0.01 -0.09 0.11 -0.04 1.64 1.62 1b75A1 LEU 42 HD13 0.12 0.02 0.01 -0.04 0.93 1.03 1b75A1 LEU 42 HD23 0.16 -0.00 -0.08 -0.04 0.89 0.93 1b75A1 ASP 43 H -0.03 0.17 0.16 -0.55 8.40 8.14 1b75A1 ASP 43 HA 0.03 0.08 0.76 -0.75 4.63 4.75 1b75A1 ASP 43 HB2 0.04 -0.06 0.08 -0.04 2.71 2.72 1b75A1 ASP 43 HB3 0.06 -0.13 0.19 -0.04 2.70 2.78 1b75A1 HIS 44 H 0.21 0.29 0.32 -0.55 8.41 8.67 1b75A1 HIS 44 HA 0.34 0.24 0.72 -0.75 4.63 5.18 1b75A1 HIS 44 HB2 0.28 0.06 -0.22 -0.04 3.26 3.34 1b75A1 HIS 44 HB3 0.11 0.00 0.06 -0.04 3.20 3.33 1b75A1 HIS 44 HD2 -0.09 0.20 -0.11 -0.04 6.97 6.93 1b75A1 HIS 44 HE1 -0.02 0.01 -0.16 -0.04 7.75 7.54 1b75A1 ASP 45 H 0.24 0.21 0.20 -0.55 8.40 8.50 1b75A1 ASP 45 HA 0.10 0.15 0.38 -0.75 4.63 4.51 1b75A1 ASP 45 HB2 0.14 0.10 0.16 -0.04 2.71 3.06 1b75A1 ASP 45 HB3 0.08 -0.09 0.21 -0.04 2.70 2.86 1b75A1 LYS 46 H 0.06 0.06 -0.01 -0.55 8.42 7.98 1b75A1 LYS 46 HA 0.02 0.13 0.27 -0.75 4.32 3.98 1b75A1 LYS 46 HB2 0.03 0.02 0.14 -0.04 1.87 2.01 1b75A1 LYS 46 HB3 0.04 -0.07 0.09 -0.04 1.79 1.80 1b75A1 LYS 46 HG2 0.02 -0.00 0.03 -0.04 1.46 1.47 1b75A1 LYS 46 HG3 0.02 0.04 -0.09 -0.04 1.46 1.39 1b75A1 LYS 46 HD2 0.01 0.01 0.07 -0.04 1.69 1.74 1b75A1 LYS 46 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 1b75A1 LYS 46 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1b75A1 LYS 46 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1b75A1 VAL 47 H 0.04 0.06 -0.38 -0.55 8.24 7.41 1b75A1 VAL 47 HA 0.06 0.06 0.39 -0.75 4.13 3.89 1b75A1 VAL 47 HB 0.14 -0.01 0.00 -0.04 2.12 2.22 1b75A1 VAL 47 HG13 0.11 -0.03 0.01 -0.04 0.97 1.02 1b75A1 VAL 47 HG23 0.08 0.01 -0.22 -0.04 0.95 0.78 1b75A1 MET 48 H -0.05 0.37 -0.47 -0.55 8.47 7.77 1b75A1 MET 48 HA -0.15 -0.03 0.31 -0.75 4.52 3.89 1b75A1 MET 48 HB2 -0.13 0.18 0.17 -0.04 2.15 2.32 1b75A1 MET 48 HB3 -0.07 0.03 0.04 -0.04 2.03 1.99 1b75A1 MET 48 HG2 -0.21 -0.04 0.00 -0.04 2.63 2.34 1b75A1 MET 48 HG3 -0.11 0.02 -0.02 -0.04 2.56 2.41 1b75A1 MET 48 HE3 -0.10 0.00 -0.08 -0.04 2.10 1.88 1b75A1 ASN 49 H -0.04 0.31 -0.28 -0.55 8.53 7.98 1b75A1 ASN 49 HA -0.06 0.03 0.36 -0.75 4.76 4.34 1b75A1 ASN 49 HB2 -0.03 -0.01 0.11 -0.04 2.88 2.90 1b75A1 ASN 49 HB3 -0.05 0.12 0.10 -0.04 2.79 2.92 1b75A1 ASN 49 HD21 -0.03 -0.01 0.04 -0.04 7.03 6.98 1b75A1 ASN 49 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.65 1b75A1 MET 50 H -0.07 0.23 -0.36 -0.55 8.47 7.73 1b75A1 MET 50 HA -0.39 0.07 0.49 -0.75 4.52 3.93 1b75A1 MET 50 HB2 0.16 0.08 0.09 -0.04 2.15 2.44 1b75A1 MET 50 HB3 -0.18 -0.01 -0.03 -0.04 2.03 1.77 1b75A1 MET 50 HG2 -0.06 -0.09 -0.05 -0.04 2.63 2.38 1b75A1 MET 50 HG3 -0.41 0.02 -0.04 -0.04 2.56 2.08 1b75A1 MET 50 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 1b75A1 GLN 51 H -0.12 0.49 -0.04 -0.55 8.47 8.25 1b75A1 GLN 51 HA -0.50 -0.04 0.28 -0.75 4.36 3.35 1b75A1 GLN 51 HB2 -0.23 0.05 0.14 -0.04 2.15 2.07 1b75A1 GLN 51 HB3 -0.32 -0.01 -0.13 -0.04 2.02 1.52 1b75A1 GLN 51 HG2 -0.47 0.10 -0.12 -0.04 2.40 1.87 1b75A1 GLN 51 HG3 -0.32 -0.04 -0.17 -0.04 2.39 1.82 1b75A1 GLN 51 HE21 -0.30 0.02 -0.15 -0.04 6.97 6.50 1b75A1 GLN 51 HE22 -0.54 -0.04 -0.14 -0.04 7.69 6.92 1b75A1 ALA 52 H -0.12 0.51 -0.04 -0.55 8.40 8.21 1b75A1 ALA 52 HA -0.08 0.03 0.33 -0.75 4.34 3.87 1b75A1 ALA 52 HB3 -0.05 0.03 -0.02 -0.04 1.41 1.33 1b75A1 LYS 53 H -0.08 0.46 0.24 -0.55 8.42 8.48 1b75A1 LYS 53 HA -0.15 0.12 0.50 -0.75 4.32 4.04 1b75A1 LYS 53 HB2 -0.11 0.11 -0.21 -0.04 1.87 1.61 1b75A1 LYS 53 HB3 -0.07 -0.13 0.16 -0.04 1.79 1.71 1b75A1 LYS 53 HG2 -0.08 -0.03 0.07 -0.04 1.46 1.38 1b75A1 LYS 53 HG3 -0.20 0.06 0.08 -0.04 1.46 1.35 1b75A1 LYS 53 HD2 -0.06 0.03 0.01 -0.04 1.69 1.63 1b75A1 LYS 53 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.63 1b75A1 LYS 53 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1b75A1 LYS 53 HE3 -0.11 0.02 0.01 -0.04 2.99 2.87 1b75A1 ALA 54 H -0.10 0.12 0.19 -0.55 8.40 8.07 1b75A1 ALA 54 HA -0.29 0.20 0.68 -0.75 4.34 4.18 1b75A1 ALA 54 HB3 -0.08 0.02 0.10 -0.04 1.41 1.41 1b75A1 GLU 55 H -0.12 0.02 0.08 -0.55 8.60 8.04 1b75A1 GLU 55 HA -0.10 0.02 0.28 -0.75 4.29 3.74 1b75A1 GLU 55 HB2 -0.02 -0.05 0.15 -0.04 2.09 2.13 1b75A1 GLU 55 HB3 0.03 0.14 0.07 -0.04 1.99 2.18 1b75A1 GLU 55 HG2 0.06 0.03 0.01 -0.04 2.34 2.40 1b75A1 GLU 55 HG3 0.13 0.06 -0.07 -0.04 2.34 2.41 1b75A1 PHE 56 H 0.05 0.17 -0.36 -0.55 8.34 7.66 1b75A1 PHE 56 HA 0.28 0.10 0.25 -0.75 4.62 4.50 1b75A1 PHE 56 HB2 0.02 0.21 0.11 -0.04 3.15 3.45 1b75A1 PHE 56 HB3 0.05 -0.05 0.03 -0.04 3.06 3.06 1b75A1 PHE 56 HD2 0.20 0.08 -0.31 -0.04 7.28 7.22 1b75A1 PHE 56 HE2 0.14 -0.06 -0.15 -0.04 7.38 7.27 1b75A1 PHE 56 HZ 0.37 -0.04 -0.14 -0.04 7.32 7.47 1b75A1 TYR 57 H -0.22 0.22 -0.09 -0.55 8.29 7.65 1b75A1 TYR 57 HA -0.01 0.15 0.55 -0.75 4.56 4.50 1b75A1 TYR 57 HB2 0.07 0.10 0.04 -0.04 3.06 3.23 1b75A1 TYR 57 HB3 0.16 -0.08 0.08 -0.04 2.98 3.09 1b75A1 TYR 57 HD2 0.18 -0.05 -0.02 -0.04 7.15 7.22 1b75A1 TYR 57 HE2 0.04 -0.02 0.08 -0.04 6.85 6.90 1b75A1 SER 58 H -0.26 0.18 -0.12 -0.55 8.46 7.71 1b75A1 SER 58 HA 0.08 0.01 0.33 -0.75 4.49 4.16 1b75A1 SER 58 HB2 -0.06 0.05 0.16 -0.04 3.95 4.06 1b75A1 SER 58 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.87 1b75A1 GLU 59 H -0.03 0.42 -0.07 -0.55 8.60 8.38 1b75A1 GLU 59 HA -0.05 0.04 0.53 -0.75 4.29 4.06 1b75A1 GLU 59 HB2 -0.09 -0.05 0.19 -0.04 2.09 2.10 1b75A1 GLU 59 HB3 -0.02 -0.11 0.09 -0.04 1.99 1.91 1b75A1 GLU 59 HG2 0.03 0.13 0.01 -0.04 2.34 2.47 1b75A1 GLU 59 HG3 -0.35 0.27 -0.11 -0.04 2.34 2.11 1b75A1 VAL 60 H -0.06 0.31 -0.57 -0.55 8.24 7.37 1b75A1 VAL 60 HA -0.09 0.10 0.51 -0.75 4.13 3.90 1b75A1 VAL 60 HB -0.12 0.10 0.23 -0.04 2.12 2.29 1b75A1 VAL 60 HG13 -0.08 -0.02 0.08 -0.04 0.97 0.91 1b75A1 VAL 60 HG23 -0.04 -0.02 -0.11 -0.04 0.95 0.75 1b75A1 LEU 61 H -0.16 0.61 0.40 -0.55 8.37 8.68 1b75A1 LEU 61 HA -0.41 0.02 0.70 -0.75 4.35 3.91 1b75A1 LEU 61 HB2 -0.13 -0.19 0.14 -0.04 1.64 1.42 1b75A1 LEU 61 HB3 -0.43 0.26 -0.19 -0.04 1.64 1.25 1b75A1 LEU 61 HG -0.19 -0.08 -0.31 -0.04 1.64 1.02 1b75A1 LEU 61 HD13 -0.75 -0.02 -0.19 -0.04 0.93 -0.06 1b75A1 LEU 61 HD23 -0.18 0.10 -0.21 -0.04 0.89 0.56 1b75A1 THR 62 H -0.10 0.21 0.15 -0.55 8.28 7.99 1b75A1 THR 62 HA -0.11 0.20 0.84 -0.75 4.39 4.56 1b75A1 THR 62 HB -0.05 0.27 -0.06 -0.04 4.32 4.43 1b75A1 THR 62 HG23 -0.06 -0.00 -0.45 -0.04 1.22 0.67 1b75A1 ILE 63 H -0.13 0.67 0.18 -0.55 8.25 8.42 1b75A1 ILE 63 HA -0.11 0.17 0.87 -0.75 4.18 4.36 1b75A1 ILE 63 HB -0.23 0.00 0.08 -0.04 1.89 1.70 1b75A1 ILE 63 HG12 -0.47 0.01 -0.18 -0.04 1.49 0.81 1b75A1 ILE 63 HG13 -0.42 -0.02 -0.26 -0.04 1.21 0.47 1b75A1 ILE 63 HG23 -0.18 -0.00 -0.27 -0.04 0.93 0.44 1b75A1 ILE 63 HD13 -1.28 -0.01 -0.15 -0.04 0.88 -0.60 1b75A1 VAL 64 H -0.05 0.70 0.14 -0.55 8.24 8.48 1b75A1 VAL 64 HA -0.04 0.16 0.59 -0.75 4.13 4.08 1b75A1 VAL 64 HB -0.02 -0.00 0.13 -0.04 2.12 2.18 1b75A1 VAL 64 HG13 -0.02 -0.04 -0.07 -0.04 0.97 0.80 1b75A1 VAL 64 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.74 1b75A1 VAL 65 H -0.05 0.72 0.09 -0.55 8.24 8.44 1b75A1 VAL 65 HA -0.04 0.11 0.55 -0.75 4.13 3.99 1b75A1 VAL 65 HB -0.05 0.05 0.14 -0.04 2.12 2.23 1b75A1 VAL 65 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 1b75A1 VAL 65 HG23 -0.08 0.02 -0.15 -0.04 0.95 0.70 1b75A1 ASP 66 H -0.02 0.51 0.08 -0.55 8.40 8.42 1b75A1 ASP 66 HA -0.02 0.02 0.33 -0.75 4.63 4.22 1b75A1 ASP 66 HB2 -0.02 0.14 -0.04 -0.04 2.71 2.75 1b75A1 ASP 66 HB3 -0.01 0.03 0.15 -0.04 2.70 2.83 1b75A1 GLY 67 H -0.02 0.05 -0.21 -0.55 8.43 7.70 1b75A1 GLY 67 HA2 -0.02 -0.02 0.18 -0.51 4.01 3.65 1b75A1 GLY 67 HA3 -0.01 0.10 0.38 -0.51 4.01 3.97 1b75A1 LYS 68 H -0.03 -0.06 -0.44 -0.55 8.42 7.35 1b75A1 LYS 68 HA -0.02 0.12 0.57 -0.75 4.32 4.23 1b75A1 LYS 68 HB2 -0.03 0.00 0.12 -0.04 1.87 1.92 1b75A1 LYS 68 HB3 -0.03 -0.03 0.00 -0.04 1.79 1.69 1b75A1 LYS 68 HG2 -0.02 0.03 0.00 -0.04 1.46 1.43 1b75A1 LYS 68 HG3 -0.02 0.17 -0.46 -0.04 1.46 1.12 1b75A1 LYS 68 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 1b75A1 LYS 68 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.53 1b75A1 LYS 68 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1b75A1 LYS 68 HE3 -0.02 0.07 -0.02 -0.04 2.99 2.98 1b75A1 GLU 69 H -0.03 0.21 -0.06 -0.55 8.60 8.18 1b75A1 GLU 69 HA -0.04 0.15 0.34 -0.75 4.29 3.98 1b75A1 GLU 69 HB2 -0.03 0.02 0.13 -0.04 2.09 2.17 1b75A1 GLU 69 HB3 -0.04 0.04 0.03 -0.04 1.99 1.99 1b75A1 GLU 69 HG2 -0.02 0.05 -0.06 -0.04 2.34 2.27 1b75A1 GLU 69 HG3 -0.02 0.01 -0.14 -0.04 2.34 2.15 1b75A1 ILE 70 H -0.07 0.72 0.33 -0.55 8.25 8.69 1b75A1 ILE 70 HA -0.05 0.04 0.48 -0.75 4.18 3.90 1b75A1 ILE 70 HB -0.10 -0.01 0.18 -0.04 1.89 1.91 1b75A1 ILE 70 HG12 -0.04 -0.00 -0.09 -0.04 1.49 1.31 1b75A1 ILE 70 HG13 -0.05 0.11 -0.09 -0.04 1.21 1.14 1b75A1 ILE 70 HG23 -0.06 -0.00 -0.17 -0.04 0.93 0.66 1b75A1 ILE 70 HD13 -0.05 -0.01 -0.03 -0.04 0.88 0.75 1b75A1 LYS 71 H -0.05 0.19 0.28 -0.55 8.42 8.29 1b75A1 LYS 71 HA -0.08 0.15 0.75 -0.75 4.32 4.38 1b75A1 LYS 71 HB2 -0.04 -0.04 0.22 -0.04 1.87 1.97 1b75A1 LYS 71 HB3 -0.05 0.05 0.08 -0.04 1.79 1.83 1b75A1 LYS 71 HG2 -0.06 0.03 0.00 -0.04 1.46 1.38 1b75A1 LYS 71 HG3 -0.05 0.09 0.08 -0.04 1.46 1.55 1b75A1 LYS 71 HD2 -0.03 -0.02 0.06 -0.04 1.69 1.65 1b75A1 LYS 71 HD3 -0.05 0.02 0.02 -0.04 1.68 1.63 1b75A1 LYS 71 HE2 -0.04 0.00 0.02 -0.04 2.99 2.93 1b75A1 LYS 71 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 1b75A1 VAL 72 H -0.09 0.74 0.42 -0.55 8.24 8.77 1b75A1 VAL 72 HA 0.00 0.03 0.82 -0.75 4.13 4.23 1b75A1 VAL 72 HB 0.09 -0.13 -0.08 -0.04 2.12 1.96 1b75A1 VAL 72 HG13 -0.09 0.03 -0.39 -0.04 0.97 0.48 1b75A1 VAL 72 HG23 -0.15 0.01 -0.26 -0.04 0.95 0.52 1b75A1 LYS 73 H 0.05 0.55 0.19 -0.55 8.42 8.65 1b75A1 LYS 73 HA 0.01 0.14 0.94 -0.75 4.32 4.66 1b75A1 LYS 73 HB2 0.01 -0.09 0.09 -0.04 1.87 1.85 1b75A1 LYS 73 HB3 0.03 0.01 0.11 -0.04 1.79 1.90 1b75A1 LYS 73 HG2 0.07 0.15 -0.09 -0.04 1.46 1.54 1b75A1 LYS 73 HG3 0.05 0.13 0.16 -0.04 1.46 1.76 1b75A1 LYS 73 HD2 0.02 -0.04 0.01 -0.04 1.69 1.65 1b75A1 LYS 73 HD3 0.04 -0.00 0.01 -0.04 1.68 1.69 1b75A1 LYS 73 HE2 0.01 0.09 0.05 -0.04 2.99 3.10 1b75A1 LYS 73 HE3 0.01 -0.09 0.04 -0.04 2.99 2.91 1b75A1 ALA 74 H 0.09 0.19 0.22 -0.55 8.40 8.36 1b75A1 ALA 74 HA 0.13 -0.15 0.44 -0.75 4.34 4.01 1b75A1 ALA 74 HB3 0.22 0.03 -0.09 -0.04 1.41 1.53 1b75A1 GLN 75 H -0.01 0.22 0.02 -0.55 8.47 8.16 1b75A1 GLN 75 HA -0.13 0.22 0.78 -0.75 4.36 4.48 1b75A1 GLN 75 HB2 -0.07 -0.04 0.14 -0.04 2.15 2.14 1b75A1 GLN 75 HB3 -0.08 0.03 0.04 -0.04 2.02 1.97 1b75A1 GLN 75 HG2 -0.02 -0.08 -0.39 -0.04 2.40 1.87 1b75A1 GLN 75 HG3 -0.04 0.01 -0.06 -0.04 2.39 2.25 1b75A1 GLN 75 HE21 -0.03 0.45 0.01 -0.04 6.97 7.36 1b75A1 GLN 75 HE22 -0.02 -0.04 0.02 -0.04 7.69 7.61 1b75A1 ASP 76 H -0.08 0.21 0.12 -0.55 8.40 8.11 1b75A1 ASP 76 HA -0.10 0.18 0.58 -0.75 4.63 4.53 1b75A1 ASP 76 HB2 -0.06 0.04 0.10 -0.04 2.71 2.74 1b75A1 ASP 76 HB3 -0.04 -0.02 0.24 -0.04 2.70 2.84 1b75A1 VAL 77 H -0.17 0.60 0.03 -0.55 8.24 8.14 1b75A1 VAL 77 HA -0.10 0.02 0.70 -0.75 4.13 4.01 1b75A1 VAL 77 HB -0.04 0.09 0.18 -0.04 2.12 2.31 1b75A1 VAL 77 HG13 0.11 -0.01 -0.07 -0.04 0.97 0.96 1b75A1 VAL 77 HG23 0.14 0.02 -0.21 -0.04 0.95 0.85 1b75A1 GLN 78 H -0.06 0.38 0.01 -0.55 8.47 8.25 1b75A1 GLN 78 HA -0.05 0.14 0.44 -0.75 4.36 4.14 1b75A1 GLN 78 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.12 1b75A1 GLN 78 HB3 -0.01 0.01 0.28 -0.04 2.02 2.26 1b75A1 GLN 78 HG2 -0.02 -0.02 0.05 -0.04 2.40 2.37 1b75A1 GLN 78 HG3 -0.02 0.03 0.02 -0.04 2.39 2.37 1b75A1 GLN 78 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.91 1b75A1 GLN 78 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 1b75A1 ARG 79 H -0.06 0.59 -0.12 -0.55 8.46 8.32 1b75A1 ARG 79 HA -0.12 -0.07 0.74 -0.75 4.34 4.14 1b75A1 ARG 79 HB2 -0.16 -0.03 -0.02 -0.04 1.90 1.64 1b75A1 ARG 79 HB3 -0.19 -0.04 -0.09 -0.04 1.80 1.43 1b75A1 ARG 79 HG2 -0.15 0.02 -0.11 -0.04 1.67 1.39 1b75A1 ARG 79 HG3 -0.03 0.14 -0.01 -0.04 1.67 1.73 1b75A1 ARG 79 HD2 -0.13 -0.05 -0.55 -0.04 3.22 2.45 1b75A1 ARG 79 HD3 -0.09 0.14 -0.19 -0.04 3.22 3.04 1b75A1 HIS 80 H -0.04 0.06 0.14 -0.55 8.41 8.02 1b75A1 HIS 80 HA -0.10 0.20 0.81 -0.75 4.63 4.79 1b75A1 HIS 80 HB2 -0.07 -0.07 -0.09 -0.04 3.26 2.99 1b75A1 HIS 80 HB3 -0.07 -0.04 0.12 -0.04 3.20 3.17 1b75A1 HIS 80 HD2 -0.02 -0.06 -0.02 -0.04 6.97 6.83 1b75A1 HIS 80 HE1 0.10 -0.07 0.05 -0.04 7.75 7.78 1b75A1 PRO 81 HA -0.21 0.18 0.50 -0.51 4.44 4.40 1b75A1 PRO 81 HB2 -0.98 -0.01 0.09 -0.04 2.28 1.33 1b75A1 PRO 81 HB3 -0.37 0.05 0.17 -0.04 2.02 1.83 1b75A1 PRO 81 HG2 -0.93 0.03 0.00 -0.04 2.03 1.08 1b75A1 PRO 81 HG3 -0.45 0.00 0.04 -0.04 2.03 1.59 1b75A1 PRO 81 HD2 -0.63 0.11 0.21 -0.04 3.68 3.33 1b75A1 PRO 81 HD3 -0.29 0.14 0.04 -0.04 3.65 3.50 1b75A1 TYR 82 H -0.16 0.18 0.08 -0.55 8.29 7.83 1b75A1 TYR 82 HA 0.02 -0.01 0.39 -0.75 4.56 4.21 1b75A1 TYR 82 HB2 0.08 0.09 0.26 -0.04 3.06 3.45 1b75A1 TYR 82 HB3 0.03 -0.02 0.06 -0.04 2.98 3.00 1b75A1 TYR 82 HD2 0.04 0.04 -0.02 -0.04 7.15 7.17 1b75A1 TYR 82 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.77 1b75A1 LYS 83 H 0.24 0.62 0.07 -0.55 8.42 8.80 1b75A1 LYS 83 HA 0.04 0.14 0.79 -0.75 4.32 4.54 1b75A1 LYS 83 HB2 -0.03 0.04 0.04 -0.04 1.87 1.88 1b75A1 LYS 83 HB3 0.04 -0.05 0.01 -0.04 1.79 1.75 1b75A1 LYS 83 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 1b75A1 LYS 83 HG3 0.01 0.08 0.13 -0.04 1.46 1.64 1b75A1 LYS 83 HD2 -0.85 -0.05 -0.06 -0.04 1.69 0.69 1b75A1 LYS 83 HD3 -0.33 0.12 -0.32 -0.04 1.68 1.11 1b75A1 LYS 83 HE2 -0.10 0.02 -0.04 -0.04 2.99 2.83 1b75A1 LYS 83 HE3 -0.13 -0.05 -0.03 -0.04 2.99 2.75 1b75A1 PRO 84 HA -0.03 0.21 0.41 -0.51 4.44 4.52 1b75A1 PRO 84 HB2 -0.04 0.01 -0.10 -0.04 2.28 2.10 1b75A1 PRO 84 HB3 -0.05 0.01 0.01 -0.04 2.02 1.95 1b75A1 PRO 84 HG2 0.12 0.04 0.02 -0.04 2.03 2.17 1b75A1 PRO 84 HG3 0.09 0.01 0.02 -0.04 2.03 2.10 1b75A1 PRO 84 HD2 0.02 0.08 0.19 -0.04 3.68 3.93 1b75A1 PRO 84 HD3 0.03 0.18 0.10 -0.04 3.65 3.92 1b75A1 LYS 85 H -0.06 -0.02 0.14 -0.55 8.42 7.93 1b75A1 LYS 85 HA 0.03 0.17 0.54 -0.75 4.32 4.31 1b75A1 LYS 85 HB2 -0.00 -0.10 0.07 -0.04 1.87 1.81 1b75A1 LYS 85 HB3 -0.05 -0.01 -0.05 -0.04 1.79 1.63 1b75A1 LYS 85 HG2 -0.18 0.18 -0.38 -0.04 1.46 1.04 1b75A1 LYS 85 HG3 -0.16 -0.02 -0.09 -0.04 1.46 1.16 1b75A1 LYS 85 HD2 -0.06 0.00 0.06 -0.04 1.69 1.65 1b75A1 LYS 85 HD3 -0.10 0.01 -0.01 -0.04 1.68 1.54 1b75A1 LYS 85 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 1b75A1 LYS 85 HE3 -0.04 -0.04 -0.04 -0.04 2.99 2.83 1b75A1 LEU 86 H -0.12 0.01 0.19 -0.55 8.37 7.90 1b75A1 LEU 86 HA -0.29 0.05 0.30 -0.75 4.35 3.67 1b75A1 LEU 86 HB2 -0.51 0.15 0.02 -0.04 1.64 1.26 1b75A1 LEU 86 HB3 -0.48 0.02 -0.00 -0.04 1.64 1.13 1b75A1 LEU 86 HG -0.40 -0.11 -0.24 -0.04 1.64 0.84 1b75A1 LEU 86 HD13 -0.28 -0.01 -0.06 -0.04 0.93 0.53 1b75A1 LEU 86 HD23 -0.21 -0.03 0.01 -0.04 0.89 0.61 1b75A1 GLN 87 H -0.18 0.20 0.03 -0.55 8.47 7.97 1b75A1 GLN 87 HA -0.18 0.10 0.28 -0.75 4.36 3.80 1b75A1 GLN 87 HB2 -0.04 0.02 0.17 -0.04 2.15 2.25 1b75A1 GLN 87 HB3 -0.02 -0.01 -0.00 -0.04 2.02 1.95 1b75A1 GLN 87 HG2 -0.06 -0.07 -0.02 -0.04 2.40 2.21 1b75A1 GLN 87 HG3 -0.02 -0.00 -0.00 -0.04 2.39 2.32 1b75A1 GLN 87 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1b75A1 GLN 87 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.61 1b75A1 HIS 88 H -0.05 0.26 0.05 -0.55 8.41 8.12 1b75A1 HIS 88 HA 0.28 0.25 0.47 -0.75 4.63 4.87 1b75A1 HIS 88 HB2 0.06 0.12 -0.19 -0.04 3.26 3.21 1b75A1 HIS 88 HB3 0.03 -0.07 -0.07 -0.04 3.20 3.05 1b75A1 HIS 88 HD2 0.17 0.18 0.08 -0.04 6.97 7.35 1b75A1 HIS 88 HE1 0.15 -0.05 -0.09 -0.04 7.75 7.72 1b75A1 ILE 89 H -0.68 0.28 0.15 -0.55 8.25 7.45 1b75A1 ILE 89 HA -0.17 0.14 0.88 -0.75 4.18 4.27 1b75A1 ILE 89 HB -0.41 -0.01 0.07 -0.04 1.89 1.49 1b75A1 ILE 89 HG12 0.19 0.00 -0.52 -0.04 1.49 1.11 1b75A1 ILE 89 HG13 0.04 0.02 -0.17 -0.04 1.21 1.06 1b75A1 ILE 89 HG23 -1.06 -0.01 -0.18 -0.04 0.93 -0.37 1b75A1 ILE 89 HD13 -0.13 0.01 -0.19 -0.04 0.88 0.53 1b75A1 ASP 90 H -0.07 0.60 0.12 -0.55 8.40 8.50 1b75A1 ASP 90 HA 0.25 0.22 0.91 -0.75 4.63 5.26 1b75A1 ASP 90 HB2 0.03 -0.06 0.26 -0.04 2.71 2.89 1b75A1 ASP 90 HB3 0.08 0.02 0.10 -0.04 2.70 2.86 1b75A1 PHE 91 H 0.30 0.61 0.15 -0.55 8.34 8.85 1b75A1 PHE 91 HA 0.09 -0.03 0.46 -0.75 4.62 4.39 1b75A1 PHE 91 HB2 0.08 0.02 0.06 -0.04 3.15 3.27 1b75A1 PHE 91 HB3 0.06 -0.02 -0.03 -0.04 3.06 3.03 1b75A1 PHE 91 HD2 0.06 0.07 -0.19 -0.04 7.28 7.18 1b75A1 PHE 91 HE2 0.12 0.02 -0.16 -0.04 7.38 7.32 1b75A1 PHE 91 HZ 0.22 -0.00 -0.12 -0.04 7.32 7.38 1b75A1 VAL 92 H 0.23 0.13 0.22 -0.55 8.24 8.26 1b75A1 VAL 92 HA 0.17 0.24 0.79 -0.75 4.13 4.58 1b75A1 VAL 92 HB 0.07 -0.12 0.04 -0.04 2.12 2.06 1b75A1 VAL 92 HG13 0.05 0.08 -0.05 -0.04 0.97 1.01 1b75A1 VAL 92 HG23 0.04 0.01 -0.21 -0.04 0.95 0.75 1b75A1 ARG 93 H 0.08 0.42 0.25 -0.55 8.46 8.66 1b75A1 ARG 93 HA 0.02 0.13 0.54 -0.75 4.34 4.27 1b75A1 ARG 93 HB2 0.04 -0.00 0.20 -0.04 1.90 2.09 1b75A1 ARG 93 HB3 0.01 0.13 0.03 -0.04 1.80 1.93 1b75A1 ARG 93 HG2 0.03 0.10 0.16 -0.04 1.67 1.92 1b75A1 ARG 93 HG3 0.02 -0.10 0.10 -0.04 1.67 1.65 1b75A1 ARG 93 HD2 -0.00 0.03 0.06 -0.04 3.22 3.27 1b75A1 ARG 93 HD3 -0.01 0.11 0.06 -0.04 3.22 3.34 1b75A1 ALA 94 H -0.01 0.54 0.15 -0.55 8.40 8.54 1b75A1 ALA 94 HA 0.00 0.11 0.27 -0.75 4.34 3.96 1b75A1 ALA 94 HB3 -0.03 0.02 -0.16 -0.04 1.41 1.20