============================================================================= 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 -12.495 -6.701 5.899 -99.200 -91.000 PHE 26 1.000 -0.389 -1.583 -2.500 -99.200 -91.000 TYR 31 0.840 -9.565 8.752 -6.790 -99.200 -91.000 HIS 44 0.900 1.557 -6.975 -3.051 -99.200 -91.000 PHE 56 1.000 -10.310 -4.175 0.992 -99.200 -91.000 TYR 57 0.840 -14.455 -5.762 -4.746 -99.200 -91.000 HIS 80 0.900 -4.286 -12.009 -10.871 -99.200 -91.000 TYR 82 0.840 -8.266 -17.549 -8.651 -99.200 -91.000 HIS 88 0.900 -3.819 3.288 -7.120 -99.200 -91.000 PHE 91 1.000 -8.124 1.861 -0.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b75A8 MET 1 H -0.02 0.00 -0.27 -0.55 8.47 7.64 1b75A8 MET 1 HA -0.08 -0.07 0.13 -0.75 4.52 3.75 1b75A8 MET 1 HB2 -0.18 0.12 0.11 -0.04 2.15 2.16 1b75A8 MET 1 HB3 -0.25 -0.08 -0.03 -0.04 2.03 1.64 1b75A8 MET 1 HG2 -0.04 0.05 0.02 -0.04 2.63 2.62 1b75A8 MET 1 HG3 -0.09 0.05 0.07 -0.04 2.56 2.55 1b75A8 MET 1 HE3 -0.03 -0.01 -0.03 -0.04 2.10 1.98 1b75A8 PHE 2 H 0.12 0.35 0.16 -0.55 8.34 8.42 1b75A8 PHE 2 HA 0.02 0.03 0.46 -0.75 4.62 4.38 1b75A8 PHE 2 HB2 -0.04 -0.05 0.16 -0.04 3.15 3.17 1b75A8 PHE 2 HB3 0.11 -0.02 -0.03 -0.04 3.06 3.07 1b75A8 PHE 2 HD2 0.02 0.10 0.09 -0.04 7.28 7.46 1b75A8 PHE 2 HE2 0.06 0.06 -0.03 -0.04 7.38 7.43 1b75A8 PHE 2 HZ 0.08 -0.06 -0.07 -0.04 7.32 7.23 1b75A8 THR 3 H 0.11 0.15 0.16 -0.55 8.28 8.15 1b75A8 THR 3 HA 0.03 0.23 0.56 -0.75 4.39 4.46 1b75A8 THR 3 HB 0.05 -0.05 0.22 -0.04 4.32 4.50 1b75A8 THR 3 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.11 1b75A8 ILE 4 H 0.04 0.68 0.17 -0.55 8.25 8.59 1b75A8 ILE 4 HA 0.09 0.01 0.50 -0.75 4.18 4.03 1b75A8 ILE 4 HB -0.04 -0.00 0.01 -0.04 1.89 1.81 1b75A8 ILE 4 HG12 0.21 -0.02 -0.15 -0.04 1.49 1.50 1b75A8 ILE 4 HG13 0.23 -0.02 -0.12 -0.04 1.21 1.26 1b75A8 ILE 4 HG23 0.05 -0.02 -0.24 -0.04 0.93 0.68 1b75A8 ILE 4 HD13 0.12 -0.01 -0.26 -0.04 0.88 0.68 1b75A8 ASN 5 H 0.05 0.15 0.23 -0.55 8.53 8.42 1b75A8 ASN 5 HA 0.00 0.07 0.63 -0.75 4.76 4.71 1b75A8 ASN 5 HB2 0.03 0.06 0.15 -0.04 2.88 3.08 1b75A8 ASN 5 HB3 0.03 -0.09 0.19 -0.04 2.79 2.88 1b75A8 ASN 5 HD21 0.01 0.00 0.09 -0.04 7.03 7.09 1b75A8 ASN 5 HD22 0.00 -0.01 0.06 -0.04 7.74 7.75 1b75A8 ALA 6 H -0.01 0.48 0.38 -0.55 8.40 8.70 1b75A8 ALA 6 HA -0.02 0.15 0.76 -0.75 4.34 4.48 1b75A8 ALA 6 HB3 -0.04 0.00 -0.23 -0.04 1.41 1.10 1b75A8 GLU 7 H -0.03 0.55 0.37 -0.55 8.60 8.94 1b75A8 GLU 7 HA -0.02 0.05 0.70 -0.75 4.29 4.27 1b75A8 GLU 7 HB2 -0.01 0.02 -0.08 -0.04 2.09 1.98 1b75A8 GLU 7 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 1b75A8 GLU 7 HG2 -0.01 0.14 0.11 -0.04 2.34 2.54 1b75A8 GLU 7 HG3 -0.01 -0.00 0.14 -0.04 2.34 2.43 1b75A8 VAL 8 H -0.02 0.13 0.12 -0.55 8.24 7.93 1b75A8 VAL 8 HA -0.02 0.17 0.73 -0.75 4.13 4.25 1b75A8 VAL 8 HB -0.01 0.09 0.09 -0.04 2.12 2.24 1b75A8 VAL 8 HG13 -0.02 0.02 0.05 -0.04 0.97 0.97 1b75A8 VAL 8 HG23 -0.01 -0.00 -0.05 -0.04 0.95 0.84 1b75A8 ARG 9 H -0.01 0.37 0.11 -0.55 8.46 8.37 1b75A8 ARG 9 HA -0.02 -0.05 0.25 -0.75 4.34 3.76 1b75A8 ARG 9 HB2 -0.01 -0.03 -0.22 -0.04 1.90 1.60 1b75A8 ARG 9 HB3 -0.01 0.03 0.06 -0.04 1.80 1.85 1b75A8 ARG 9 HG2 -0.00 0.04 -0.29 -0.04 1.67 1.38 1b75A8 ARG 9 HG3 -0.01 -0.01 -0.17 -0.04 1.67 1.45 1b75A8 ARG 9 HD2 0.00 0.02 -0.11 -0.04 3.22 3.10 1b75A8 ARG 9 HD3 0.01 -0.02 -0.14 -0.04 3.22 3.04 1b75A8 LYS 10 H -0.01 0.01 0.15 -0.55 8.42 8.02 1b75A8 LYS 10 HA -0.00 0.12 0.59 -0.75 4.32 4.27 1b75A8 LYS 10 HB2 -0.01 0.05 -0.40 -0.04 1.87 1.47 1b75A8 LYS 10 HB3 -0.01 -0.10 0.00 -0.04 1.79 1.65 1b75A8 LYS 10 HG2 -0.00 -0.09 -0.02 -0.04 1.46 1.30 1b75A8 LYS 10 HG3 -0.00 0.23 -0.10 -0.04 1.46 1.54 1b75A8 LYS 10 HD2 -0.00 0.02 0.05 -0.04 1.69 1.72 1b75A8 LYS 10 HD3 -0.00 -0.04 0.06 -0.04 1.68 1.65 1b75A8 LYS 10 HE2 -0.00 -0.11 0.04 -0.04 2.99 2.87 1b75A8 LYS 10 HE3 -0.00 0.08 0.09 -0.04 2.99 3.12 1b75A8 GLU 11 H -0.01 0.10 0.14 -0.55 8.60 8.28 1b75A8 GLU 11 HA -0.00 0.03 0.29 -0.75 4.29 3.85 1b75A8 GLU 11 HB2 0.00 -0.08 0.16 -0.04 2.09 2.13 1b75A8 GLU 11 HB3 -0.00 -0.04 0.00 -0.04 1.99 1.91 1b75A8 GLU 11 HG2 0.00 0.01 -0.33 -0.04 2.34 1.98 1b75A8 GLU 11 HG3 0.00 0.12 -0.13 -0.04 2.34 2.29 1b75A8 GLN 12 H 0.00 0.09 0.09 -0.55 8.47 8.10 1b75A8 GLN 12 HA 0.00 0.13 0.60 -0.75 4.36 4.35 1b75A8 GLN 12 HB2 0.00 -0.02 0.11 -0.04 2.15 2.20 1b75A8 GLN 12 HB3 0.01 -0.03 0.23 -0.04 2.02 2.18 1b75A8 GLN 12 HG2 0.00 0.01 -0.03 -0.04 2.40 2.34 1b75A8 GLN 12 HG3 0.00 0.03 0.02 -0.04 2.39 2.39 1b75A8 GLN 12 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 1b75A8 GLN 12 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1b75A8 GLY 13 H 0.00 0.65 0.02 -0.55 8.43 8.56 1b75A8 GLY 13 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 1b75A8 GLY 13 HA3 0.00 0.02 0.30 -0.51 4.01 3.82 1b75A8 LYS 14 H 0.00 0.09 0.10 -0.55 8.42 8.06 1b75A8 LYS 14 HA 0.00 0.11 0.51 -0.75 4.32 4.19 1b75A8 LYS 14 HB2 0.00 0.00 0.11 -0.04 1.87 1.95 1b75A8 LYS 14 HB3 0.00 -0.07 0.10 -0.04 1.79 1.78 1b75A8 LYS 14 HG2 0.00 0.05 -0.18 -0.04 1.46 1.29 1b75A8 LYS 14 HG3 0.00 0.01 0.04 -0.04 1.46 1.48 1b75A8 LYS 14 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1b75A8 LYS 14 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1b75A8 LYS 14 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 1b75A8 LYS 14 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.95 1b75A8 GLY 15 H 0.00 -0.03 -0.15 -0.55 8.43 7.70 1b75A8 GLY 15 HA2 0.00 0.16 0.24 -0.51 4.01 3.89 1b75A8 GLY 15 HA3 0.00 0.07 0.40 -0.51 4.01 3.98 1b75A8 ALA 16 H 0.00 0.35 0.01 -0.55 8.40 8.21 1b75A8 ALA 16 HA 0.01 0.15 0.68 -0.75 4.34 4.42 1b75A8 ALA 16 HB3 0.00 0.02 -0.04 -0.04 1.41 1.34 1b75A8 SER 17 H 0.01 0.18 0.09 -0.55 8.46 8.19 1b75A8 SER 17 HA 0.01 0.11 0.27 -0.75 4.49 4.13 1b75A8 SER 17 HB2 0.02 -0.00 0.13 -0.04 3.95 4.05 1b75A8 SER 17 HB3 0.02 0.03 -0.03 -0.04 3.93 3.91 1b75A8 ARG 18 H 0.01 0.10 -0.01 -0.55 8.46 8.01 1b75A8 ARG 18 HA 0.01 0.12 0.31 -0.75 4.34 4.02 1b75A8 ARG 18 HB2 0.01 0.04 -0.16 -0.04 1.90 1.74 1b75A8 ARG 18 HB3 0.01 0.08 -0.01 -0.04 1.80 1.83 1b75A8 ARG 18 HG2 0.01 0.05 0.03 -0.04 1.67 1.72 1b75A8 ARG 18 HG3 0.01 -0.09 -0.07 -0.04 1.67 1.47 1b75A8 ARG 18 HD2 0.01 0.01 -0.04 -0.04 3.22 3.15 1b75A8 ARG 18 HD3 0.01 0.04 -0.02 -0.04 3.22 3.20 1b75A8 ARG 19 H 0.01 0.21 0.22 -0.55 8.46 8.35 1b75A8 ARG 19 HA 0.01 0.06 0.30 -0.75 4.34 3.96 1b75A8 ARG 19 HB2 0.01 -0.00 0.12 -0.04 1.90 2.00 1b75A8 ARG 19 HB3 0.02 -0.01 0.03 -0.04 1.80 1.79 1b75A8 ARG 19 HG2 0.01 0.01 0.05 -0.04 1.67 1.70 1b75A8 ARG 19 HG3 0.01 0.02 0.10 -0.04 1.67 1.76 1b75A8 ARG 19 HD2 0.01 -0.06 0.07 -0.04 3.22 3.20 1b75A8 ARG 19 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1b75A8 LEU 20 H 0.02 0.40 -0.09 -0.55 8.37 8.16 1b75A8 LEU 20 HA 0.05 0.03 0.41 -0.75 4.35 4.08 1b75A8 LEU 20 HB2 0.06 0.06 -0.23 -0.04 1.64 1.49 1b75A8 LEU 20 HB3 0.03 -0.08 -0.02 -0.04 1.64 1.53 1b75A8 LEU 20 HG 0.03 -0.10 -0.15 -0.04 1.64 1.38 1b75A8 LEU 20 HD13 0.06 0.01 -0.24 -0.04 0.93 0.71 1b75A8 LEU 20 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1b75A8 ARG 21 H 0.03 0.06 -0.73 -0.55 8.46 7.26 1b75A8 ARG 21 HA 0.04 0.14 0.46 -0.75 4.34 4.22 1b75A8 ARG 21 HB2 0.03 -0.13 -0.04 -0.04 1.90 1.72 1b75A8 ARG 21 HB3 0.02 0.00 0.08 -0.04 1.80 1.86 1b75A8 ARG 21 HG2 0.02 0.05 0.10 -0.04 1.67 1.80 1b75A8 ARG 21 HG3 0.03 0.04 0.03 -0.04 1.67 1.73 1b75A8 ARG 21 HD2 0.02 -0.06 0.03 -0.04 3.22 3.16 1b75A8 ARG 21 HD3 0.01 -0.05 0.06 -0.04 3.22 3.20 1b75A8 ALA 22 H 0.02 0.56 -0.53 -0.55 8.40 7.91 1b75A8 ALA 22 HA 0.00 -0.01 0.46 -0.75 4.34 4.04 1b75A8 ALA 22 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1b75A8 ALA 23 H 0.02 0.59 0.19 -0.55 8.40 8.65 1b75A8 ALA 23 HA 0.00 0.09 0.56 -0.75 4.34 4.24 1b75A8 ALA 23 HB3 0.02 -0.03 0.09 -0.04 1.41 1.45 1b75A8 ASN 24 H 0.02 0.10 0.13 -0.55 8.53 8.23 1b75A8 ASN 24 HA -0.01 0.21 0.55 -0.75 4.76 4.77 1b75A8 ASN 24 HB2 0.04 -0.07 0.22 -0.04 2.88 3.03 1b75A8 ASN 24 HB3 0.06 0.08 0.19 -0.04 2.79 3.08 1b75A8 ASN 24 HD21 0.01 -0.05 0.07 -0.04 7.03 7.03 1b75A8 ASN 24 HD22 -0.03 0.02 0.06 -0.04 7.74 7.75 1b75A8 LYS 25 H 0.11 0.88 0.15 -0.55 8.42 9.01 1b75A8 LYS 25 HA 0.24 -0.05 0.71 -0.75 4.32 4.45 1b75A8 LYS 25 HB2 0.07 -0.05 -0.26 -0.04 1.87 1.59 1b75A8 LYS 25 HB3 0.07 -0.01 -0.06 -0.04 1.79 1.74 1b75A8 LYS 25 HG2 0.00 0.12 0.02 -0.04 1.46 1.56 1b75A8 LYS 25 HG3 0.04 -0.09 -0.17 -0.04 1.46 1.20 1b75A8 LYS 25 HD2 0.01 0.00 -0.11 -0.04 1.69 1.55 1b75A8 LYS 25 HD3 -0.01 -0.06 -0.13 -0.04 1.68 1.45 1b75A8 LYS 25 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.85 1b75A8 LYS 25 HE3 0.03 0.02 -0.12 -0.04 2.99 2.88 1b75A8 PHE 26 H 0.01 0.52 0.32 -0.55 8.34 8.63 1b75A8 PHE 26 HA 0.06 0.12 0.71 -0.75 4.62 4.76 1b75A8 PHE 26 HB2 0.09 0.13 0.15 -0.04 3.15 3.47 1b75A8 PHE 26 HB3 0.13 0.01 -0.24 -0.04 3.06 2.92 1b75A8 PHE 26 HD2 0.08 0.04 -0.16 -0.04 7.28 7.20 1b75A8 PHE 26 HE2 -0.06 -0.12 -0.40 -0.04 7.38 6.75 1b75A8 PHE 26 HZ -0.05 -0.10 -0.29 -0.04 7.32 6.83 1b75A8 PRO 27 HA -0.16 0.18 0.79 -0.51 4.44 4.74 1b75A8 PRO 27 HB2 0.07 0.03 0.04 -0.04 2.28 2.38 1b75A8 PRO 27 HB3 0.02 -0.05 0.09 -0.04 2.02 2.04 1b75A8 PRO 27 HG2 0.21 0.05 0.08 -0.04 2.03 2.34 1b75A8 PRO 27 HG3 0.09 0.00 0.06 -0.04 2.03 2.15 1b75A8 PRO 27 HD2 0.25 0.21 0.28 -0.04 3.68 4.38 1b75A8 PRO 27 HD3 0.10 0.07 0.17 -0.04 3.65 3.95 1b75A8 ALA 28 H -0.10 0.58 0.41 -0.55 8.40 8.75 1b75A8 ALA 28 HA -0.44 0.07 0.57 -0.75 4.34 3.79 1b75A8 ALA 28 HB3 -0.05 0.03 0.01 -0.04 1.41 1.36 1b75A8 ILE 29 H -0.12 0.61 0.38 -0.55 8.25 8.57 1b75A8 ILE 29 HA 0.08 0.23 1.01 -0.75 4.18 4.74 1b75A8 ILE 29 HB 0.35 -0.02 0.06 -0.04 1.89 2.24 1b75A8 ILE 29 HG12 0.09 0.01 -0.20 -0.04 1.49 1.35 1b75A8 ILE 29 HG13 0.36 -0.09 -0.53 -0.04 1.21 0.91 1b75A8 ILE 29 HG23 -0.20 0.01 -0.27 -0.04 0.93 0.43 1b75A8 ILE 29 HD13 0.13 0.01 -0.13 -0.04 0.88 0.84 1b75A8 ILE 30 H 0.05 0.70 0.33 -0.55 8.25 8.78 1b75A8 ILE 30 HA 0.30 0.11 0.85 -0.75 4.18 4.69 1b75A8 ILE 30 HB 0.02 0.01 0.05 -0.04 1.89 1.94 1b75A8 ILE 30 HG12 -0.00 -0.03 -0.20 -0.04 1.49 1.22 1b75A8 ILE 30 HG13 0.06 -0.02 -0.21 -0.04 1.21 1.00 1b75A8 ILE 30 HG23 0.06 0.00 -0.21 -0.04 0.93 0.73 1b75A8 ILE 30 HD13 -0.09 0.01 -0.13 -0.04 0.88 0.63 1b75A8 TYR 31 H 0.37 0.63 0.22 -0.55 8.29 8.96 1b75A8 TYR 31 HA 0.04 0.07 0.84 -0.75 4.56 4.75 1b75A8 TYR 31 HB2 0.05 0.12 0.18 -0.04 3.06 3.37 1b75A8 TYR 31 HB3 0.04 -0.05 0.07 -0.04 2.98 2.99 1b75A8 TYR 31 HD2 0.06 0.07 -0.09 -0.04 7.15 7.14 1b75A8 TYR 31 HE2 0.07 -0.00 -0.03 -0.04 6.85 6.84 1b75A8 GLY 32 H 0.09 0.10 0.20 -0.55 8.43 8.27 1b75A8 GLY 32 HA2 0.07 0.14 0.83 -0.51 4.01 4.54 1b75A8 GLY 32 HA3 0.04 0.06 0.23 -0.51 4.01 3.83 1b75A8 GLY 33 H 0.08 0.03 0.14 -0.55 8.43 8.13 1b75A8 GLY 33 HA2 0.06 0.04 0.36 -0.51 4.01 3.95 1b75A8 GLY 33 HA3 0.05 0.13 0.45 -0.51 4.01 4.13 1b75A8 LYS 34 H 0.03 0.56 -0.23 -0.55 8.42 8.22 1b75A8 LYS 34 HA 0.01 0.03 0.38 -0.75 4.32 3.99 1b75A8 LYS 34 HB2 0.01 -0.06 -0.00 -0.04 1.87 1.77 1b75A8 LYS 34 HB3 0.01 0.00 -0.03 -0.04 1.79 1.73 1b75A8 LYS 34 HG2 0.01 -0.01 0.07 -0.04 1.46 1.48 1b75A8 LYS 34 HG3 0.02 0.08 0.13 -0.04 1.46 1.65 1b75A8 LYS 34 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1b75A8 LYS 34 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 1b75A8 LYS 34 HE2 0.01 -0.02 0.03 -0.04 2.99 2.96 1b75A8 LYS 34 HE3 0.01 0.03 0.07 -0.04 2.99 3.06 1b75A8 GLU 35 H 0.01 0.06 -0.36 -0.55 8.60 7.77 1b75A8 GLU 35 HA 0.00 0.15 0.62 -0.75 4.29 4.31 1b75A8 GLU 35 HB2 -0.00 0.03 -0.16 -0.04 2.09 1.91 1b75A8 GLU 35 HB3 -0.01 -0.01 -0.07 -0.04 1.99 1.86 1b75A8 GLU 35 HG2 -0.02 0.14 0.03 -0.04 2.34 2.45 1b75A8 GLU 35 HG3 -0.01 -0.02 0.12 -0.04 2.34 2.39 1b75A8 ALA 36 H -0.01 0.10 0.10 -0.55 8.40 8.04 1b75A8 ALA 36 HA -0.02 0.05 0.46 -0.75 4.34 4.07 1b75A8 ALA 36 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 1b75A8 PRO 37 HA -0.19 0.10 0.54 -0.51 4.44 4.39 1b75A8 PRO 37 HB2 -0.76 0.03 -0.07 -0.04 2.28 1.44 1b75A8 PRO 37 HB3 -0.99 -0.10 0.13 -0.04 2.02 1.02 1b75A8 PRO 37 HG2 -0.26 0.03 0.06 -0.04 2.03 1.82 1b75A8 PRO 37 HG3 -0.45 0.02 0.06 -0.04 2.03 1.63 1b75A8 PRO 37 HD2 -0.09 0.08 0.24 -0.04 3.68 3.87 1b75A8 PRO 37 HD3 -0.09 0.09 0.25 -0.04 3.65 3.86 1b75A8 LEU 38 H -0.11 0.48 0.36 -0.55 8.37 8.54 1b75A8 LEU 38 HA -0.05 0.14 0.88 -0.75 4.35 4.56 1b75A8 LEU 38 HB2 -0.03 0.00 0.12 -0.04 1.64 1.69 1b75A8 LEU 38 HB3 -0.04 0.09 -0.05 -0.04 1.64 1.60 1b75A8 LEU 38 HG -0.02 0.00 -0.02 -0.04 1.64 1.56 1b75A8 LEU 38 HD13 -0.03 0.03 -0.01 -0.04 0.93 0.87 1b75A8 LEU 38 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 1b75A8 ALA 39 H -0.02 0.14 0.23 -0.55 8.40 8.21 1b75A8 ALA 39 HA 0.02 0.22 0.86 -0.75 4.34 4.69 1b75A8 ALA 39 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 1b75A8 ILE 40 H 0.00 0.72 0.47 -0.55 8.25 8.89 1b75A8 ILE 40 HA -0.02 0.03 0.87 -0.75 4.18 4.30 1b75A8 ILE 40 HB -0.04 0.09 0.04 -0.04 1.89 1.94 1b75A8 ILE 40 HG12 0.04 0.03 -0.22 -0.04 1.49 1.29 1b75A8 ILE 40 HG13 -0.02 -0.07 -0.21 -0.04 1.21 0.88 1b75A8 ILE 40 HG23 -0.03 -0.01 -0.27 -0.04 0.93 0.58 1b75A8 ILE 40 HD13 -0.02 -0.00 -0.24 -0.04 0.88 0.58 1b75A8 GLU 41 H -0.04 0.70 0.22 -0.55 8.60 8.93 1b75A8 GLU 41 HA -0.12 0.19 0.83 -0.75 4.29 4.43 1b75A8 GLU 41 HB2 -0.03 0.04 0.02 -0.04 2.09 2.07 1b75A8 GLU 41 HB3 -0.04 0.00 -0.06 -0.04 1.99 1.85 1b75A8 GLU 41 HG2 -0.03 0.01 -0.23 -0.04 2.34 2.05 1b75A8 GLU 41 HG3 -0.02 -0.19 -0.05 -0.04 2.34 2.05 1b75A8 LEU 42 H -0.23 0.51 0.27 -0.55 8.37 8.37 1b75A8 LEU 42 HA -0.03 0.04 0.47 -0.75 4.35 4.07 1b75A8 LEU 42 HB2 0.01 -0.03 0.10 -0.04 1.64 1.67 1b75A8 LEU 42 HB3 -0.03 0.18 0.22 -0.04 1.64 1.97 1b75A8 LEU 42 HG -0.14 -0.08 -0.56 -0.04 1.64 0.82 1b75A8 LEU 42 HD13 -0.54 0.05 -0.20 -0.04 0.93 0.20 1b75A8 LEU 42 HD23 0.11 -0.01 -0.21 -0.04 0.89 0.75 1b75A8 ASP 43 H 0.05 0.15 0.20 -0.55 8.40 8.25 1b75A8 ASP 43 HA 0.15 0.17 0.55 -0.75 4.63 4.73 1b75A8 ASP 43 HB2 0.09 -0.16 0.19 -0.04 2.71 2.79 1b75A8 ASP 43 HB3 0.11 0.13 0.09 -0.04 2.70 2.99 1b75A8 HIS 44 H 0.31 0.63 0.01 -0.55 8.41 8.82 1b75A8 HIS 44 HA 0.13 0.07 0.50 -0.75 4.63 4.58 1b75A8 HIS 44 HB2 0.19 0.05 -0.12 -0.04 3.26 3.35 1b75A8 HIS 44 HB3 0.06 -0.03 0.08 -0.04 3.20 3.26 1b75A8 HIS 44 HD2 -0.31 0.16 -0.01 -0.04 6.97 6.77 1b75A8 HIS 44 HE1 -0.11 0.12 -0.39 -0.04 7.75 7.32 1b75A8 ASP 45 H 0.13 0.27 -0.36 -0.55 8.40 7.89 1b75A8 ASP 45 HA 0.09 0.18 0.49 -0.75 4.63 4.63 1b75A8 ASP 45 HB2 0.09 0.21 -0.07 -0.04 2.71 2.90 1b75A8 ASP 45 HB3 0.08 -0.13 -0.02 -0.04 2.70 2.58 1b75A8 LYS 46 H 0.08 0.17 0.09 -0.55 8.42 8.20 1b75A8 LYS 46 HA 0.06 0.13 0.45 -0.75 4.32 4.21 1b75A8 LYS 46 HB2 0.07 -0.05 0.21 -0.04 1.87 2.06 1b75A8 LYS 46 HB3 0.07 0.07 0.04 -0.04 1.79 1.93 1b75A8 LYS 46 HG2 0.05 0.04 0.08 -0.04 1.46 1.59 1b75A8 LYS 46 HG3 0.06 0.05 0.08 -0.04 1.46 1.61 1b75A8 LYS 46 HD2 0.05 -0.12 0.07 -0.04 1.69 1.66 1b75A8 LYS 46 HD3 0.04 0.03 0.05 -0.04 1.68 1.77 1b75A8 LYS 46 HE2 0.04 0.03 -0.00 -0.04 2.99 3.01 1b75A8 LYS 46 HE3 0.04 0.04 0.01 -0.04 2.99 3.04 1b75A8 VAL 47 H 0.10 0.17 -0.05 -0.55 8.24 7.90 1b75A8 VAL 47 HA 0.10 0.09 0.38 -0.75 4.13 3.94 1b75A8 VAL 47 HB 0.17 0.07 0.03 -0.04 2.12 2.35 1b75A8 VAL 47 HG13 0.19 0.01 -0.18 -0.04 0.97 0.95 1b75A8 VAL 47 HG23 0.16 -0.01 0.00 -0.04 0.95 1.06 1b75A8 MET 48 H -0.03 -0.01 -0.32 -0.55 8.47 7.55 1b75A8 MET 48 HA -0.20 0.03 0.23 -0.75 4.52 3.83 1b75A8 MET 48 HB2 -0.04 -0.05 -0.10 -0.04 2.15 1.92 1b75A8 MET 48 HB3 -0.05 0.08 -0.15 -0.04 2.03 1.87 1b75A8 MET 48 HG2 -0.48 -0.07 -0.18 -0.04 2.63 1.86 1b75A8 MET 48 HG3 -0.09 0.08 -0.21 -0.04 2.56 2.30 1b75A8 MET 48 HE3 -0.07 0.03 -0.08 -0.04 2.10 1.94 1b75A8 ASN 49 H -0.01 0.49 -0.28 -0.55 8.53 8.18 1b75A8 ASN 49 HA -0.02 0.02 0.37 -0.75 4.76 4.37 1b75A8 ASN 49 HB2 0.04 0.13 0.10 -0.04 2.88 3.11 1b75A8 ASN 49 HB3 0.04 -0.04 0.02 -0.04 2.79 2.77 1b75A8 ASN 49 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 1b75A8 ASN 49 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.65 1b75A8 MET 50 H -0.03 0.32 -0.29 -0.55 8.47 7.92 1b75A8 MET 50 HA -0.02 0.03 0.39 -0.75 4.52 4.17 1b75A8 MET 50 HB2 0.06 0.07 0.10 -0.04 2.15 2.34 1b75A8 MET 50 HB3 -0.00 -0.05 -0.03 -0.04 2.03 1.91 1b75A8 MET 50 HG2 0.30 -0.04 -0.04 -0.04 2.63 2.81 1b75A8 MET 50 HG3 0.12 0.15 0.04 -0.04 2.56 2.83 1b75A8 MET 50 HE3 0.14 0.04 -0.06 -0.04 2.10 2.18 1b75A8 GLN 51 H -0.38 0.52 -0.10 -0.55 8.47 7.96 1b75A8 GLN 51 HA -1.50 -0.06 0.22 -0.75 4.36 2.27 1b75A8 GLN 51 HB2 -0.32 0.16 0.07 -0.04 2.15 2.02 1b75A8 GLN 51 HB3 -0.37 -0.01 -0.17 -0.04 2.02 1.44 1b75A8 GLN 51 HG2 -0.46 0.12 -0.25 -0.04 2.40 1.77 1b75A8 GLN 51 HG3 -0.35 -0.05 -0.19 -0.04 2.39 1.76 1b75A8 GLN 51 HE21 -0.46 0.08 -0.14 -0.04 6.97 6.41 1b75A8 GLN 51 HE22 -0.35 -0.06 -0.13 -0.04 7.69 7.12 1b75A8 ALA 52 H -0.19 0.30 -0.20 -0.55 8.40 7.76 1b75A8 ALA 52 HA -0.09 0.00 0.30 -0.75 4.34 3.80 1b75A8 ALA 52 HB3 -0.04 0.04 -0.04 -0.04 1.41 1.32 1b75A8 LYS 53 H -0.04 0.17 0.29 -0.55 8.42 8.29 1b75A8 LYS 53 HA 0.06 0.17 0.43 -0.75 4.32 4.22 1b75A8 LYS 53 HB2 -0.06 0.07 -0.19 -0.04 1.87 1.65 1b75A8 LYS 53 HB3 -0.06 -0.09 0.14 -0.04 1.79 1.73 1b75A8 LYS 53 HG2 -0.04 -0.00 0.09 -0.04 1.46 1.47 1b75A8 LYS 53 HG3 -0.00 0.00 0.15 -0.04 1.46 1.57 1b75A8 LYS 53 HD2 -0.03 -0.00 0.05 -0.04 1.69 1.67 1b75A8 LYS 53 HD3 -0.05 0.14 0.13 -0.04 1.68 1.86 1b75A8 LYS 53 HE2 -0.22 -0.01 0.04 -0.04 2.99 2.76 1b75A8 LYS 53 HE3 -0.13 0.01 -0.01 -0.04 2.99 2.82 1b75A8 ALA 54 H -0.18 0.15 0.13 -0.55 8.40 7.96 1b75A8 ALA 54 HA -1.55 0.13 0.27 -0.75 4.34 2.43 1b75A8 ALA 54 HB3 -0.25 0.02 0.07 -0.04 1.41 1.21 1b75A8 GLU 55 H -0.12 0.00 -0.27 -0.55 8.60 7.67 1b75A8 GLU 55 HA 0.02 0.01 0.33 -0.75 4.29 3.89 1b75A8 GLU 55 HB2 0.02 -0.05 0.06 -0.04 2.09 2.09 1b75A8 GLU 55 HB3 0.04 -0.00 0.03 -0.04 1.99 2.01 1b75A8 GLU 55 HG2 0.34 0.09 -0.18 -0.04 2.34 2.54 1b75A8 GLU 55 HG3 0.14 -0.03 0.02 -0.04 2.34 2.43 1b75A8 PHE 56 H 0.07 0.29 -0.17 -0.55 8.34 7.98 1b75A8 PHE 56 HA -0.28 0.02 0.35 -0.75 4.62 3.95 1b75A8 PHE 56 HB2 -0.29 0.25 0.13 -0.04 3.15 3.20 1b75A8 PHE 56 HB3 0.03 0.11 0.19 -0.04 3.06 3.35 1b75A8 PHE 56 HD2 -0.34 0.05 -0.22 -0.04 7.28 6.73 1b75A8 PHE 56 HE2 0.01 -0.08 -0.19 -0.04 7.38 7.08 1b75A8 PHE 56 HZ 0.25 -0.08 -0.18 -0.04 7.32 7.27 1b75A8 TYR 57 H 0.32 0.20 -0.09 -0.55 8.29 8.17 1b75A8 TYR 57 HA 0.03 0.31 0.58 -0.75 4.56 4.73 1b75A8 TYR 57 HB2 0.07 0.10 -0.01 -0.04 3.06 3.18 1b75A8 TYR 57 HB3 0.23 -0.15 -0.05 -0.04 2.98 2.97 1b75A8 TYR 57 HD2 0.08 0.02 0.04 -0.04 7.15 7.26 1b75A8 TYR 57 HE2 -0.02 -0.03 -0.14 -0.04 6.85 6.62 1b75A8 SER 58 H 0.04 0.42 -0.41 -0.55 8.46 7.97 1b75A8 SER 58 HA 0.02 0.03 0.55 -0.75 4.49 4.33 1b75A8 SER 58 HB2 -0.12 0.09 -0.15 -0.04 3.95 3.73 1b75A8 SER 58 HB3 -0.05 -0.00 -0.10 -0.04 3.93 3.73 1b75A8 GLU 59 H 0.06 0.60 0.20 -0.55 8.60 8.91 1b75A8 GLU 59 HA 0.03 0.03 0.49 -0.75 4.29 4.08 1b75A8 GLU 59 HB2 0.17 0.16 0.24 -0.04 2.09 2.61 1b75A8 GLU 59 HB3 0.04 -0.07 0.25 -0.04 1.99 2.17 1b75A8 GLU 59 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 1b75A8 GLU 59 HG3 0.04 0.01 0.09 -0.04 2.34 2.44 1b75A8 VAL 60 H 0.03 0.11 -0.70 -0.55 8.24 7.13 1b75A8 VAL 60 HA -0.01 0.07 0.46 -0.75 4.13 3.90 1b75A8 VAL 60 HB -0.01 0.01 0.19 -0.04 2.12 2.27 1b75A8 VAL 60 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 1b75A8 VAL 60 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.84 1b75A8 LEU 61 H -0.04 0.59 0.41 -0.55 8.37 8.78 1b75A8 LEU 61 HA 0.07 -0.01 0.61 -0.75 4.35 4.26 1b75A8 LEU 61 HB2 -0.11 -0.04 0.09 -0.04 1.64 1.54 1b75A8 LEU 61 HB3 -0.19 0.16 -0.07 -0.04 1.64 1.50 1b75A8 LEU 61 HG -0.19 0.01 -0.22 -0.04 1.64 1.20 1b75A8 LEU 61 HD13 -0.39 -0.04 -0.26 -0.04 0.93 0.20 1b75A8 LEU 61 HD23 -0.58 -0.03 -0.38 -0.04 0.89 -0.15 1b75A8 THR 62 H -0.01 0.70 0.16 -0.55 8.28 8.58 1b75A8 THR 62 HA -0.07 0.12 0.77 -0.75 4.39 4.46 1b75A8 THR 62 HB -0.01 0.06 -0.13 -0.04 4.32 4.19 1b75A8 THR 62 HG23 -0.03 0.00 -0.35 -0.04 1.22 0.80 1b75A8 ILE 63 H -0.13 0.68 0.12 -0.55 8.25 8.37 1b75A8 ILE 63 HA -0.11 0.19 0.75 -0.75 4.18 4.25 1b75A8 ILE 63 HB -0.21 0.02 0.11 -0.04 1.89 1.77 1b75A8 ILE 63 HG12 -0.43 0.00 -0.18 -0.04 1.49 0.84 1b75A8 ILE 63 HG13 -0.41 0.01 -0.13 -0.04 1.21 0.64 1b75A8 ILE 63 HG23 -0.16 -0.01 -0.31 -0.04 0.93 0.40 1b75A8 ILE 63 HD13 -1.23 -0.02 -0.17 -0.04 0.88 -0.58 1b75A8 VAL 64 H -0.04 0.67 0.10 -0.55 8.24 8.42 1b75A8 VAL 64 HA -0.03 0.16 0.22 -0.75 4.13 3.72 1b75A8 VAL 64 HB -0.01 -0.05 0.15 -0.04 2.12 2.17 1b75A8 VAL 64 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1b75A8 VAL 64 HG23 -0.01 0.03 -0.18 -0.04 0.95 0.75 1b75A8 VAL 65 H -0.04 0.78 -0.00 -0.55 8.24 8.43 1b75A8 VAL 65 HA -0.04 0.03 0.33 -0.75 4.13 3.69 1b75A8 VAL 65 HB -0.04 0.06 0.13 -0.04 2.12 2.23 1b75A8 VAL 65 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.69 1b75A8 VAL 65 HG23 -0.07 0.03 -0.17 -0.04 0.95 0.70 1b75A8 ASP 66 H -0.02 0.66 0.06 -0.55 8.40 8.56 1b75A8 ASP 66 HA -0.01 0.05 0.38 -0.75 4.63 4.30 1b75A8 ASP 66 HB2 -0.01 -0.07 0.13 -0.04 2.71 2.72 1b75A8 ASP 66 HB3 -0.01 0.10 0.05 -0.04 2.70 2.79 1b75A8 GLY 67 H -0.01 0.14 -0.19 -0.55 8.43 7.82 1b75A8 GLY 67 HA2 -0.01 0.01 0.28 -0.51 4.01 3.77 1b75A8 GLY 67 HA3 -0.01 0.14 0.43 -0.51 4.01 4.06 1b75A8 LYS 68 H -0.02 0.56 -0.76 -0.55 8.42 7.65 1b75A8 LYS 68 HA -0.02 0.01 0.29 -0.75 4.32 3.85 1b75A8 LYS 68 HB2 -0.02 0.12 0.14 -0.04 1.87 2.06 1b75A8 LYS 68 HB3 -0.02 -0.03 -0.04 -0.04 1.79 1.66 1b75A8 LYS 68 HG2 -0.01 -0.04 -0.00 -0.04 1.46 1.37 1b75A8 LYS 68 HG3 -0.02 0.15 0.09 -0.04 1.46 1.64 1b75A8 LYS 68 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1b75A8 LYS 68 HD3 -0.02 0.03 0.05 -0.04 1.68 1.70 1b75A8 LYS 68 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1b75A8 LYS 68 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1b75A8 GLU 69 H -0.02 0.20 0.17 -0.55 8.60 8.40 1b75A8 GLU 69 HA -0.04 0.10 0.25 -0.75 4.29 3.85 1b75A8 GLU 69 HB2 -0.02 -0.01 0.17 -0.04 2.09 2.19 1b75A8 GLU 69 HB3 -0.03 -0.02 -0.03 -0.04 1.99 1.88 1b75A8 GLU 69 HG2 -0.02 -0.03 -0.14 -0.04 2.34 2.10 1b75A8 GLU 69 HG3 -0.02 0.17 0.04 -0.04 2.34 2.49 1b75A8 ILE 70 H -0.05 0.75 0.26 -0.55 8.25 8.65 1b75A8 ILE 70 HA -0.04 0.06 0.61 -0.75 4.18 4.06 1b75A8 ILE 70 HB -0.09 -0.01 0.16 -0.04 1.89 1.91 1b75A8 ILE 70 HG12 -0.03 -0.01 -0.10 -0.04 1.49 1.31 1b75A8 ILE 70 HG13 -0.04 0.17 -0.04 -0.04 1.21 1.25 1b75A8 ILE 70 HG23 -0.04 -0.00 -0.15 -0.04 0.93 0.69 1b75A8 ILE 70 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 1b75A8 LYS 71 H -0.03 0.22 0.21 -0.55 8.42 8.27 1b75A8 LYS 71 HA -0.05 0.13 0.71 -0.75 4.32 4.36 1b75A8 LYS 71 HB2 -0.02 -0.01 0.20 -0.04 1.87 2.00 1b75A8 LYS 71 HB3 -0.02 0.06 0.08 -0.04 1.79 1.87 1b75A8 LYS 71 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.36 1b75A8 LYS 71 HG3 -0.03 0.10 0.08 -0.04 1.46 1.58 1b75A8 LYS 71 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1b75A8 LYS 71 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 1b75A8 LYS 71 HE2 -0.01 0.00 0.06 -0.04 2.99 2.99 1b75A8 LYS 71 HE3 -0.01 0.02 0.04 -0.04 2.99 3.00 1b75A8 VAL 72 H -0.07 0.68 0.36 -0.55 8.24 8.66 1b75A8 VAL 72 HA -0.00 0.04 0.79 -0.75 4.13 4.20 1b75A8 VAL 72 HB 0.05 -0.13 -0.09 -0.04 2.12 1.90 1b75A8 VAL 72 HG13 -0.11 0.05 -0.38 -0.04 0.97 0.49 1b75A8 VAL 72 HG23 -0.23 0.01 -0.28 -0.04 0.95 0.40 1b75A8 LYS 73 H 0.04 0.56 0.24 -0.55 8.42 8.71 1b75A8 LYS 73 HA 0.01 0.09 0.87 -0.75 4.32 4.54 1b75A8 LYS 73 HB2 0.04 -0.01 0.06 -0.04 1.87 1.92 1b75A8 LYS 73 HB3 0.04 0.11 0.02 -0.04 1.79 1.92 1b75A8 LYS 73 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 1b75A8 LYS 73 HG3 0.02 -0.09 -0.16 -0.04 1.46 1.18 1b75A8 LYS 73 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.60 1b75A8 LYS 73 HD3 0.02 0.02 -0.03 -0.04 1.68 1.66 1b75A8 LYS 73 HE2 0.03 0.05 0.00 -0.04 2.99 3.03 1b75A8 LYS 73 HE3 0.02 0.05 0.03 -0.04 2.99 3.05 1b75A8 ALA 74 H 0.10 -0.01 0.16 -0.55 8.40 8.11 1b75A8 ALA 74 HA 0.15 -0.18 0.36 -0.75 4.34 3.92 1b75A8 ALA 74 HB3 0.21 0.04 -0.11 -0.04 1.41 1.50 1b75A8 GLN 75 H -0.02 0.08 -0.06 -0.55 8.47 7.92 1b75A8 GLN 75 HA 0.03 0.27 0.71 -0.75 4.36 4.61 1b75A8 GLN 75 HB2 -0.05 -0.07 0.13 -0.04 2.15 2.11 1b75A8 GLN 75 HB3 -0.03 0.04 0.04 -0.04 2.02 2.03 1b75A8 GLN 75 HG2 0.04 0.20 -0.08 -0.04 2.40 2.51 1b75A8 GLN 75 HG3 0.02 -0.14 -0.40 -0.04 2.39 1.83 1b75A8 GLN 75 HE21 -0.05 -0.03 -0.03 -0.04 6.97 6.82 1b75A8 GLN 75 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.60 1b75A8 ASP 76 H -0.11 0.20 0.11 -0.55 8.40 8.06 1b75A8 ASP 76 HA -0.16 0.18 0.59 -0.75 4.63 4.49 1b75A8 ASP 76 HB2 -0.10 0.04 0.09 -0.04 2.71 2.70 1b75A8 ASP 76 HB3 -0.11 -0.02 0.23 -0.04 2.70 2.76 1b75A8 VAL 77 H -0.33 0.48 0.13 -0.55 8.24 7.97 1b75A8 VAL 77 HA -0.23 0.03 0.81 -0.75 4.13 3.98 1b75A8 VAL 77 HB -0.26 0.01 -0.04 -0.04 2.12 1.78 1b75A8 VAL 77 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.68 1b75A8 VAL 77 HG23 -0.74 0.07 0.06 -0.04 0.95 0.29 1b75A8 GLN 78 H -0.12 0.48 0.13 -0.55 8.47 8.41 1b75A8 GLN 78 HA -0.10 0.17 0.63 -0.75 4.36 4.31 1b75A8 GLN 78 HB2 -0.01 -0.02 0.02 -0.04 2.15 2.09 1b75A8 GLN 78 HB3 0.00 -0.14 0.27 -0.04 2.02 2.11 1b75A8 GLN 78 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.35 1b75A8 GLN 78 HG3 -0.02 -0.01 0.04 -0.04 2.39 2.36 1b75A8 GLN 78 HE21 -0.03 -0.04 -0.07 -0.04 6.97 6.80 1b75A8 GLN 78 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.57 1b75A8 ARG 79 H -0.16 0.54 -0.28 -0.55 8.46 8.00 1b75A8 ARG 79 HA -0.15 0.10 0.82 -0.75 4.34 4.36 1b75A8 ARG 79 HB2 -0.19 0.06 0.01 -0.04 1.90 1.74 1b75A8 ARG 79 HB3 -0.23 -0.11 -0.14 -0.04 1.80 1.28 1b75A8 ARG 79 HG2 -0.19 -0.02 -0.19 -0.04 1.67 1.23 1b75A8 ARG 79 HG3 -0.20 0.08 -0.07 -0.04 1.67 1.44 1b75A8 ARG 79 HD2 -0.13 0.04 -0.45 -0.04 3.22 2.64 1b75A8 ARG 79 HD3 -0.07 0.05 -0.24 -0.04 3.22 2.92 1b75A8 HIS 80 H -0.04 0.48 0.28 -0.55 8.41 8.59 1b75A8 HIS 80 HA -0.08 0.13 0.87 -0.75 4.63 4.79 1b75A8 HIS 80 HB2 -0.06 -0.08 -0.14 -0.04 3.26 2.94 1b75A8 HIS 80 HB3 -0.05 0.00 0.18 -0.04 3.20 3.29 1b75A8 HIS 80 HD2 -0.01 -0.05 -0.04 -0.04 6.97 6.83 1b75A8 HIS 80 HE1 0.11 -0.06 0.04 -0.04 7.75 7.80 1b75A8 PRO 81 HA -0.17 0.14 0.56 -0.51 4.44 4.46 1b75A8 PRO 81 HB2 -0.97 -0.03 0.07 -0.04 2.28 1.31 1b75A8 PRO 81 HB3 -0.33 0.12 0.11 -0.04 2.02 1.88 1b75A8 PRO 81 HG2 -0.53 -0.00 0.01 -0.04 2.03 1.47 1b75A8 PRO 81 HG3 -0.32 0.02 0.06 -0.04 2.03 1.75 1b75A8 PRO 81 HD2 -0.47 0.08 0.24 -0.04 3.68 3.49 1b75A8 PRO 81 HD3 -0.23 0.16 0.10 -0.04 3.65 3.64 1b75A8 TYR 82 H -0.24 0.13 0.07 -0.55 8.29 7.69 1b75A8 TYR 82 HA 0.02 -0.01 0.38 -0.75 4.56 4.20 1b75A8 TYR 82 HB2 0.08 0.08 0.25 -0.04 3.06 3.43 1b75A8 TYR 82 HB3 0.03 -0.02 0.06 -0.04 2.98 3.00 1b75A8 TYR 82 HD2 0.05 0.05 -0.04 -0.04 7.15 7.18 1b75A8 TYR 82 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 1b75A8 LYS 83 H 0.21 0.52 0.14 -0.55 8.42 8.74 1b75A8 LYS 83 HA 0.03 0.12 0.70 -0.75 4.32 4.41 1b75A8 LYS 83 HB2 -0.08 0.03 -0.05 -0.04 1.87 1.73 1b75A8 LYS 83 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 1b75A8 LYS 83 HG2 -0.08 0.02 0.09 -0.04 1.46 1.45 1b75A8 LYS 83 HG3 -0.41 0.01 -0.06 -0.04 1.46 0.95 1b75A8 LYS 83 HD2 -0.70 -0.02 -0.03 -0.04 1.69 0.90 1b75A8 LYS 83 HD3 -0.28 0.01 -0.10 -0.04 1.68 1.26 1b75A8 LYS 83 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.86 1b75A8 LYS 83 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.87 1b75A8 PRO 84 HA 0.00 0.14 0.41 -0.51 4.44 4.48 1b75A8 PRO 84 HB2 0.08 -0.00 0.05 -0.04 2.28 2.37 1b75A8 PRO 84 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 1b75A8 PRO 84 HG2 0.00 0.01 0.16 -0.04 2.03 2.17 1b75A8 PRO 84 HG3 0.01 0.01 0.09 -0.04 2.03 2.11 1b75A8 PRO 84 HD2 -0.01 0.05 0.17 -0.04 3.68 3.86 1b75A8 PRO 84 HD3 0.01 0.20 0.19 -0.04 3.65 4.01 1b75A8 LYS 85 H -0.00 0.52 0.29 -0.55 8.42 8.67 1b75A8 LYS 85 HA 0.19 0.08 0.50 -0.75 4.32 4.33 1b75A8 LYS 85 HB2 -0.06 0.03 -0.01 -0.04 1.87 1.79 1b75A8 LYS 85 HB3 -0.00 -0.03 -0.06 -0.04 1.79 1.66 1b75A8 LYS 85 HG2 -0.09 0.03 -0.42 -0.04 1.46 0.93 1b75A8 LYS 85 HG3 -0.11 -0.04 -0.10 -0.04 1.46 1.18 1b75A8 LYS 85 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.61 1b75A8 LYS 85 HD3 -0.04 0.16 0.17 -0.04 1.68 1.93 1b75A8 LYS 85 HE2 -0.08 0.00 0.01 -0.04 2.99 2.88 1b75A8 LYS 85 HE3 -0.07 -0.00 -0.03 -0.04 2.99 2.84 1b75A8 LEU 86 H 0.14 0.25 -0.05 -0.55 8.37 8.16 1b75A8 LEU 86 HA -0.29 0.14 0.77 -0.75 4.35 4.22 1b75A8 LEU 86 HB2 -0.61 0.03 -0.28 -0.04 1.64 0.74 1b75A8 LEU 86 HB3 -1.44 -0.01 -0.01 -0.04 1.64 0.13 1b75A8 LEU 86 HG -0.93 0.04 -0.35 -0.04 1.64 0.36 1b75A8 LEU 86 HD13 -0.28 0.03 -0.21 -0.04 0.93 0.42 1b75A8 LEU 86 HD23 -0.31 -0.02 -0.24 -0.04 0.89 0.28 1b75A8 GLN 87 H -0.13 0.58 0.20 -0.55 8.47 8.56 1b75A8 GLN 87 HA -0.03 0.06 0.43 -0.75 4.36 4.07 1b75A8 GLN 87 HB2 0.01 0.02 0.18 -0.04 2.15 2.31 1b75A8 GLN 87 HB3 0.03 -0.03 0.03 -0.04 2.02 2.02 1b75A8 GLN 87 HG2 -0.02 0.07 -0.02 -0.04 2.40 2.40 1b75A8 GLN 87 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.33 1b75A8 GLN 87 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.93 1b75A8 GLN 87 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1b75A8 HIS 88 H 0.00 0.30 0.13 -0.55 8.41 8.30 1b75A8 HIS 88 HA 0.29 0.27 0.56 -0.75 4.63 5.01 1b75A8 HIS 88 HB2 0.07 0.15 -0.29 -0.04 3.26 3.15 1b75A8 HIS 88 HB3 0.01 -0.07 -0.12 -0.04 3.20 2.98 1b75A8 HIS 88 HD2 0.11 0.22 -0.00 -0.04 6.97 7.25 1b75A8 HIS 88 HE1 0.14 -0.03 -0.12 -0.04 7.75 7.70 1b75A8 ILE 89 H -0.76 0.28 0.21 -0.55 8.25 7.43 1b75A8 ILE 89 HA -0.28 0.16 0.63 -0.75 4.18 3.93 1b75A8 ILE 89 HB -1.21 -0.04 0.02 -0.04 1.89 0.63 1b75A8 ILE 89 HG12 -0.29 0.02 -0.15 -0.04 1.49 1.03 1b75A8 ILE 89 HG13 -0.26 0.04 -0.07 -0.04 1.21 0.88 1b75A8 ILE 89 HG23 -0.96 0.01 -0.25 -0.04 0.93 -0.31 1b75A8 ILE 89 HD13 0.08 -0.01 -0.40 -0.04 0.88 0.52 1b75A8 ASP 90 H -0.17 0.62 0.13 -0.55 8.40 8.43 1b75A8 ASP 90 HA 0.22 0.21 0.86 -0.75 4.63 5.17 1b75A8 ASP 90 HB2 -0.10 -0.02 0.26 -0.04 2.71 2.81 1b75A8 ASP 90 HB3 -0.30 0.02 0.12 -0.04 2.70 2.50 1b75A8 PHE 91 H 0.16 0.61 0.06 -0.55 8.34 8.62 1b75A8 PHE 91 HA 0.04 -0.07 0.38 -0.75 4.62 4.21 1b75A8 PHE 91 HB2 0.06 0.03 0.05 -0.04 3.15 3.26 1b75A8 PHE 91 HB3 0.03 -0.03 -0.05 -0.04 3.06 2.97 1b75A8 PHE 91 HD2 0.01 0.03 -0.20 -0.04 7.28 7.08 1b75A8 PHE 91 HE2 0.10 0.02 -0.18 -0.04 7.38 7.28 1b75A8 PHE 91 HZ 0.16 0.01 -0.17 -0.04 7.32 7.27 1b75A8 VAL 92 H 0.20 0.01 0.22 -0.55 8.24 8.12 1b75A8 VAL 92 HA 0.15 0.25 0.92 -0.75 4.13 4.69 1b75A8 VAL 92 HB 0.06 -0.09 0.07 -0.04 2.12 2.12 1b75A8 VAL 92 HG13 0.05 0.06 -0.07 -0.04 0.97 0.97 1b75A8 VAL 92 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.76 1b75A8 ARG 93 H 0.09 0.48 0.26 -0.55 8.46 8.74 1b75A8 ARG 93 HA 0.02 0.12 0.52 -0.75 4.34 4.24 1b75A8 ARG 93 HB2 0.04 -0.02 0.20 -0.04 1.90 2.07 1b75A8 ARG 93 HB3 0.01 0.10 0.08 -0.04 1.80 1.95 1b75A8 ARG 93 HG2 0.01 0.02 -0.01 -0.04 1.67 1.64 1b75A8 ARG 93 HG3 0.04 0.09 0.03 -0.04 1.67 1.80 1b75A8 ARG 93 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 1b75A8 ARG 93 HD3 0.00 0.04 0.02 -0.04 3.22 3.25 1b75A8 ALA 94 H 0.00 0.61 0.13 -0.55 8.40 8.60 1b75A8 ALA 94 HA 0.01 0.14 0.36 -0.75 4.34 4.10 1b75A8 ALA 94 HB3 -0.00 0.01 -0.12 -0.04 1.41 1.25