============================================================================= 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 -12.612 -5.839 5.466 -99.200 -91.000 PHE 26 1.000 -0.449 -1.504 -2.970 -99.200 -91.000 TYR 31 0.840 -9.296 9.093 -6.959 -99.200 -91.000 HIS 44 0.900 1.207 -7.591 -2.156 -99.200 -91.000 PHE 56 1.000 -10.225 -3.827 0.431 -99.200 -91.000 TYR 57 0.840 -15.966 -4.767 -4.213 -99.200 -91.000 HIS 80 0.900 -4.417 -11.839 -10.523 -99.200 -91.000 TYR 82 0.840 -8.696 -17.048 -8.291 -99.200 -91.000 HIS 88 0.900 -4.073 3.176 -7.232 -99.200 -91.000 PHE 91 1.000 -8.266 1.980 0.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b75A4 MET 1 H 0.01 0.00 -0.10 -0.55 8.47 7.83 1b75A4 MET 1 HA -0.11 -0.07 0.13 -0.75 4.52 3.71 1b75A4 MET 1 HB2 -0.35 0.23 -0.01 -0.04 2.15 1.98 1b75A4 MET 1 HB3 -0.50 -0.21 0.10 -0.04 2.03 1.38 1b75A4 MET 1 HG2 -0.08 0.16 0.03 -0.04 2.63 2.70 1b75A4 MET 1 HG3 -0.19 -0.03 0.05 -0.04 2.56 2.35 1b75A4 MET 1 HE3 -0.05 -0.01 0.00 -0.04 2.10 2.00 1b75A4 PHE 2 H -0.37 0.08 0.07 -0.55 8.34 7.57 1b75A4 PHE 2 HA 0.01 0.03 0.30 -0.75 4.62 4.21 1b75A4 PHE 2 HB2 -0.03 0.09 0.03 -0.04 3.15 3.19 1b75A4 PHE 2 HB3 0.05 -0.15 0.10 -0.04 3.06 3.02 1b75A4 PHE 2 HD2 -0.02 0.01 -0.12 -0.04 7.28 7.11 1b75A4 PHE 2 HE2 0.01 0.15 -0.05 -0.04 7.38 7.44 1b75A4 PHE 2 HZ 0.04 -0.05 -0.26 -0.04 7.32 7.01 1b75A4 THR 3 H 0.22 0.09 -0.01 -0.55 8.28 8.03 1b75A4 THR 3 HA 0.05 0.23 0.46 -0.75 4.39 4.38 1b75A4 THR 3 HB 0.06 -0.06 0.13 -0.04 4.32 4.41 1b75A4 THR 3 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 1b75A4 ILE 4 H 0.04 0.60 0.14 -0.55 8.25 8.47 1b75A4 ILE 4 HA 0.08 0.02 0.64 -0.75 4.18 4.17 1b75A4 ILE 4 HB -0.06 0.04 0.14 -0.04 1.89 1.98 1b75A4 ILE 4 HG12 0.25 0.01 -0.08 -0.04 1.49 1.62 1b75A4 ILE 4 HG13 0.21 -0.04 -0.05 -0.04 1.21 1.29 1b75A4 ILE 4 HG23 0.13 -0.01 -0.15 -0.04 0.93 0.86 1b75A4 ILE 4 HD13 0.00 -0.00 -0.09 -0.04 0.88 0.75 1b75A4 ASN 5 H 0.04 0.23 0.26 -0.55 8.53 8.52 1b75A4 ASN 5 HA 0.00 0.06 0.62 -0.75 4.76 4.68 1b75A4 ASN 5 HB2 0.02 0.06 0.16 -0.04 2.88 3.07 1b75A4 ASN 5 HB3 0.02 -0.08 0.26 -0.04 2.79 2.95 1b75A4 ASN 5 HD21 0.00 -0.01 0.11 -0.04 7.03 7.09 1b75A4 ASN 5 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 1b75A4 ALA 6 H -0.02 0.46 0.38 -0.55 8.40 8.68 1b75A4 ALA 6 HA -0.02 0.19 0.83 -0.75 4.34 4.60 1b75A4 ALA 6 HB3 -0.03 -0.01 -0.07 -0.04 1.41 1.26 1b75A4 GLU 7 H -0.02 0.34 0.38 -0.55 8.60 8.75 1b75A4 GLU 7 HA -0.02 0.11 0.62 -0.75 4.29 4.25 1b75A4 GLU 7 HB2 -0.01 0.13 -0.21 -0.04 2.09 1.96 1b75A4 GLU 7 HB3 -0.01 -0.11 0.03 -0.04 1.99 1.86 1b75A4 GLU 7 HG2 -0.01 -0.09 0.11 -0.04 2.34 2.31 1b75A4 GLU 7 HG3 -0.01 0.06 0.19 -0.04 2.34 2.54 1b75A4 VAL 8 H -0.01 0.23 0.11 -0.55 8.24 8.01 1b75A4 VAL 8 HA -0.01 0.21 0.48 -0.75 4.13 4.06 1b75A4 VAL 8 HB -0.01 0.09 0.17 -0.04 2.12 2.33 1b75A4 VAL 8 HG13 -0.01 0.02 -0.01 -0.04 0.97 0.92 1b75A4 VAL 8 HG23 -0.01 0.00 0.07 -0.04 0.95 0.98 1b75A4 ARG 9 H -0.02 0.37 0.09 -0.55 8.46 8.35 1b75A4 ARG 9 HA -0.02 0.00 0.10 -0.75 4.34 3.67 1b75A4 ARG 9 HB2 -0.01 0.08 -0.36 -0.04 1.90 1.57 1b75A4 ARG 9 HB3 -0.00 0.09 0.14 -0.04 1.80 1.99 1b75A4 ARG 9 HG2 -0.01 0.09 -0.25 -0.04 1.67 1.45 1b75A4 ARG 9 HG3 0.00 0.05 -0.06 -0.04 1.67 1.62 1b75A4 ARG 9 HD2 0.00 -0.14 0.08 -0.04 3.22 3.12 1b75A4 ARG 9 HD3 -0.01 0.00 -0.22 -0.04 3.22 2.95 1b75A4 LYS 10 H -0.01 -0.00 -0.36 -0.55 8.42 7.50 1b75A4 LYS 10 HA -0.00 0.17 0.41 -0.75 4.32 4.14 1b75A4 LYS 10 HB2 -0.01 -0.06 -0.03 -0.04 1.87 1.72 1b75A4 LYS 10 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.83 1b75A4 LYS 10 HG2 -0.00 0.06 -0.03 -0.04 1.46 1.45 1b75A4 LYS 10 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.41 1b75A4 LYS 10 HD2 -0.00 0.05 -0.21 -0.04 1.69 1.49 1b75A4 LYS 10 HD3 -0.00 0.02 -0.05 -0.04 1.68 1.61 1b75A4 LYS 10 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1b75A4 LYS 10 HE3 -0.00 -0.04 0.06 -0.04 2.99 2.96 1b75A4 GLU 11 H -0.00 0.39 0.17 -0.55 8.60 8.62 1b75A4 GLU 11 HA 0.00 0.06 0.34 -0.75 4.29 3.94 1b75A4 GLU 11 HB2 -0.00 0.02 -0.37 -0.04 2.09 1.70 1b75A4 GLU 11 HB3 0.00 -0.05 -0.20 -0.04 1.99 1.69 1b75A4 GLU 11 HG2 0.01 0.09 -0.22 -0.04 2.34 2.18 1b75A4 GLU 11 HG3 0.01 0.01 -0.20 -0.04 2.34 2.12 1b75A4 GLN 12 H 0.00 0.18 0.13 -0.55 8.47 8.23 1b75A4 GLN 12 HA 0.00 0.04 0.39 -0.75 4.36 4.03 1b75A4 GLN 12 HB2 0.00 -0.07 -0.10 -0.04 2.15 1.94 1b75A4 GLN 12 HB3 0.00 0.13 0.10 -0.04 2.02 2.20 1b75A4 GLN 12 HG2 0.00 0.05 0.02 -0.04 2.40 2.43 1b75A4 GLN 12 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 1b75A4 GLN 12 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 1b75A4 GLN 12 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 1b75A4 GLY 13 H 0.01 -0.03 -0.00 -0.55 8.43 7.85 1b75A4 GLY 13 HA2 0.01 0.22 0.18 -0.51 4.01 3.91 1b75A4 GLY 13 HA3 0.01 -0.02 0.22 -0.51 4.01 3.72 1b75A4 LYS 14 H 0.01 0.09 -0.01 -0.55 8.42 7.96 1b75A4 LYS 14 HA 0.01 -0.00 0.30 -0.75 4.32 3.87 1b75A4 LYS 14 HB2 0.01 -0.06 -0.19 -0.04 1.87 1.59 1b75A4 LYS 14 HB3 0.00 0.14 0.23 -0.04 1.79 2.12 1b75A4 LYS 14 HG2 0.01 -0.02 0.03 -0.04 1.46 1.43 1b75A4 LYS 14 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1b75A4 LYS 14 HD2 0.00 0.02 0.05 -0.04 1.69 1.72 1b75A4 LYS 14 HD3 0.00 -0.00 -0.14 -0.04 1.68 1.50 1b75A4 LYS 14 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.92 1b75A4 LYS 14 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1b75A4 GLY 15 H 0.01 0.04 -0.19 -0.55 8.43 7.75 1b75A4 GLY 15 HA2 0.00 0.01 0.32 -0.51 4.01 3.84 1b75A4 GLY 15 HA3 0.00 0.20 0.61 -0.51 4.01 4.32 1b75A4 ALA 16 H 0.00 0.37 -0.14 -0.55 8.40 8.09 1b75A4 ALA 16 HA 0.00 0.03 0.64 -0.75 4.34 4.26 1b75A4 ALA 16 HB3 0.00 0.07 0.15 -0.04 1.41 1.59 1b75A4 SER 17 H 0.01 0.39 0.07 -0.55 8.46 8.38 1b75A4 SER 17 HA 0.01 -0.08 0.25 -0.75 4.49 3.92 1b75A4 SER 17 HB2 0.01 -0.02 0.14 -0.04 3.95 4.03 1b75A4 SER 17 HB3 0.01 0.00 0.07 -0.04 3.93 3.98 1b75A4 ARG 18 H 0.01 -0.00 -0.19 -0.55 8.46 7.72 1b75A4 ARG 18 HA 0.01 0.00 0.21 -0.75 4.34 3.81 1b75A4 ARG 18 HB2 0.01 0.28 -0.64 -0.04 1.90 1.51 1b75A4 ARG 18 HB3 0.01 -0.14 0.02 -0.04 1.80 1.65 1b75A4 ARG 18 HG2 0.01 -0.20 -0.19 -0.04 1.67 1.24 1b75A4 ARG 18 HG3 0.01 0.36 -0.06 -0.04 1.67 1.93 1b75A4 ARG 18 HD2 0.01 -0.10 0.02 -0.04 3.22 3.11 1b75A4 ARG 18 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1b75A4 ARG 19 H 0.01 0.19 0.07 -0.55 8.46 8.18 1b75A4 ARG 19 HA 0.01 -0.08 0.57 -0.75 4.34 4.09 1b75A4 ARG 19 HB2 0.01 0.06 0.20 -0.04 1.90 2.13 1b75A4 ARG 19 HB3 0.02 0.00 0.10 -0.04 1.80 1.88 1b75A4 ARG 19 HG2 0.01 -0.00 0.02 -0.04 1.67 1.66 1b75A4 ARG 19 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 1b75A4 ARG 19 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 1b75A4 ARG 19 HD3 0.01 0.00 0.01 -0.04 3.22 3.21 1b75A4 LEU 20 H 0.02 0.17 0.26 -0.55 8.37 8.28 1b75A4 LEU 20 HA 0.04 0.10 0.66 -0.75 4.35 4.39 1b75A4 LEU 20 HB2 0.02 0.07 -0.26 -0.04 1.64 1.43 1b75A4 LEU 20 HB3 0.03 -0.01 0.06 -0.04 1.64 1.68 1b75A4 LEU 20 HG 0.06 0.10 -0.19 -0.04 1.64 1.57 1b75A4 LEU 20 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.76 1b75A4 LEU 20 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1b75A4 ARG 21 H 0.02 0.07 0.22 -0.55 8.46 8.21 1b75A4 ARG 21 HA 0.03 0.27 0.79 -0.75 4.34 4.67 1b75A4 ARG 21 HB2 0.01 0.05 0.10 -0.04 1.90 2.02 1b75A4 ARG 21 HB3 0.02 0.01 0.11 -0.04 1.80 1.89 1b75A4 ARG 21 HG2 0.01 -0.01 -0.00 -0.04 1.67 1.62 1b75A4 ARG 21 HG3 0.01 0.02 0.02 -0.04 1.67 1.67 1b75A4 ARG 21 HD2 0.02 0.02 0.06 -0.04 3.22 3.27 1b75A4 ARG 21 HD3 0.02 0.01 0.14 -0.04 3.22 3.34 1b75A4 ALA 22 H 0.01 -0.09 0.13 -0.55 8.40 7.90 1b75A4 ALA 22 HA 0.00 0.12 0.47 -0.75 4.34 4.18 1b75A4 ALA 22 HB3 0.01 -0.03 0.08 -0.04 1.41 1.43 1b75A4 ALA 23 H 0.02 -0.14 -0.16 -0.55 8.40 7.56 1b75A4 ALA 23 HA 0.02 0.10 0.52 -0.75 4.34 4.22 1b75A4 ALA 23 HB3 0.03 0.01 -0.14 -0.04 1.41 1.27 1b75A4 ASN 24 H 0.03 0.07 0.02 -0.55 8.53 8.11 1b75A4 ASN 24 HA 0.01 0.25 0.54 -0.75 4.76 4.81 1b75A4 ASN 24 HB2 0.02 0.01 0.12 -0.04 2.88 2.99 1b75A4 ASN 24 HB3 0.07 -0.09 0.21 -0.04 2.79 2.95 1b75A4 ASN 24 HD21 0.09 -0.09 0.11 -0.04 7.03 7.09 1b75A4 ASN 24 HD22 0.07 -0.01 0.07 -0.04 7.74 7.83 1b75A4 LYS 25 H 0.09 0.76 0.17 -0.55 8.42 8.88 1b75A4 LYS 25 HA 0.19 -0.07 0.89 -0.75 4.32 4.58 1b75A4 LYS 25 HB2 0.06 0.12 -0.11 -0.04 1.87 1.90 1b75A4 LYS 25 HB3 0.04 -0.06 0.03 -0.04 1.79 1.76 1b75A4 LYS 25 HG2 0.05 -0.09 -0.06 -0.04 1.46 1.32 1b75A4 LYS 25 HG3 0.06 -0.11 -0.59 -0.04 1.46 0.78 1b75A4 LYS 25 HD2 0.03 0.15 -0.11 -0.04 1.69 1.71 1b75A4 LYS 25 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 1b75A4 LYS 25 HE2 0.03 -0.05 -0.09 -0.04 2.99 2.84 1b75A4 LYS 25 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1b75A4 PHE 26 H -0.03 0.49 0.33 -0.55 8.34 8.58 1b75A4 PHE 26 HA 0.04 0.10 0.46 -0.75 4.62 4.46 1b75A4 PHE 26 HB2 0.06 0.10 0.14 -0.04 3.15 3.41 1b75A4 PHE 26 HB3 0.05 0.15 -0.08 -0.04 3.06 3.14 1b75A4 PHE 26 HD2 0.09 0.10 -0.20 -0.04 7.28 7.23 1b75A4 PHE 26 HE2 -0.05 -0.17 -0.30 -0.04 7.38 6.82 1b75A4 PHE 26 HZ -0.06 -0.09 -0.25 -0.04 7.32 6.87 1b75A4 PRO 27 HA -0.10 0.07 0.74 -0.51 4.44 4.64 1b75A4 PRO 27 HB2 0.07 0.05 0.04 -0.04 2.28 2.40 1b75A4 PRO 27 HB3 0.03 -0.05 0.12 -0.04 2.02 2.08 1b75A4 PRO 27 HG2 0.18 0.05 0.11 -0.04 2.03 2.33 1b75A4 PRO 27 HG3 0.09 0.01 0.08 -0.04 2.03 2.16 1b75A4 PRO 27 HD2 0.24 0.19 0.27 -0.04 3.68 4.33 1b75A4 PRO 27 HD3 0.10 0.10 0.17 -0.04 3.65 3.97 1b75A4 ALA 28 H -0.08 0.57 0.39 -0.55 8.40 8.73 1b75A4 ALA 28 HA -0.17 0.09 0.75 -0.75 4.34 4.26 1b75A4 ALA 28 HB3 -0.13 0.02 0.02 -0.04 1.41 1.28 1b75A4 ILE 29 H -0.01 0.57 0.38 -0.55 8.25 8.64 1b75A4 ILE 29 HA 0.09 0.24 1.00 -0.75 4.18 4.76 1b75A4 ILE 29 HB 0.38 -0.06 0.04 -0.04 1.89 2.21 1b75A4 ILE 29 HG12 0.10 0.06 -0.21 -0.04 1.49 1.40 1b75A4 ILE 29 HG13 0.39 -0.10 -0.53 -0.04 1.21 0.93 1b75A4 ILE 29 HG23 -0.14 0.03 -0.28 -0.04 0.93 0.50 1b75A4 ILE 29 HD13 0.11 0.01 -0.14 -0.04 0.88 0.82 1b75A4 ILE 30 H 0.04 0.77 0.22 -0.55 8.25 8.74 1b75A4 ILE 30 HA 0.24 0.12 0.81 -0.75 4.18 4.59 1b75A4 ILE 30 HB 0.02 -0.02 0.12 -0.04 1.89 1.98 1b75A4 ILE 30 HG12 0.06 -0.01 -0.16 -0.04 1.49 1.35 1b75A4 ILE 30 HG13 0.08 -0.05 -0.31 -0.04 1.21 0.90 1b75A4 ILE 30 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.76 1b75A4 ILE 30 HD13 -0.07 -0.00 -0.12 -0.04 0.88 0.64 1b75A4 TYR 31 H 0.40 0.64 0.10 -0.55 8.29 8.87 1b75A4 TYR 31 HA 0.04 0.09 0.67 -0.75 4.56 4.62 1b75A4 TYR 31 HB2 0.06 0.14 0.06 -0.04 3.06 3.28 1b75A4 TYR 31 HB3 0.04 0.01 0.13 -0.04 2.98 3.12 1b75A4 TYR 31 HD2 0.06 0.05 -0.06 -0.04 7.15 7.17 1b75A4 TYR 31 HE2 0.08 -0.02 -0.03 -0.04 6.85 6.83 1b75A4 GLY 32 H 0.18 0.28 0.03 -0.55 8.43 8.37 1b75A4 GLY 32 HA2 0.08 -0.06 0.48 -0.51 4.01 4.01 1b75A4 GLY 32 HA3 0.06 -0.01 0.42 -0.51 4.01 3.97 1b75A4 GLY 33 H 0.04 0.08 0.05 -0.55 8.43 8.06 1b75A4 GLY 33 HA2 0.03 0.18 0.57 -0.51 4.01 4.28 1b75A4 GLY 33 HA3 0.03 0.00 0.35 -0.51 4.01 3.88 1b75A4 LYS 34 H 0.02 0.14 0.06 -0.55 8.42 8.09 1b75A4 LYS 34 HA 0.04 0.16 0.61 -0.75 4.32 4.37 1b75A4 LYS 34 HB2 0.02 0.00 0.13 -0.04 1.87 1.98 1b75A4 LYS 34 HB3 0.02 -0.01 0.22 -0.04 1.79 1.98 1b75A4 LYS 34 HG2 0.01 -0.01 0.06 -0.04 1.46 1.48 1b75A4 LYS 34 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 1b75A4 LYS 34 HD2 0.03 0.05 0.01 -0.04 1.69 1.74 1b75A4 LYS 34 HD3 0.02 -0.01 0.01 -0.04 1.68 1.67 1b75A4 LYS 34 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1b75A4 LYS 34 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 1b75A4 GLU 35 H 0.04 0.62 -0.14 -0.55 8.60 8.57 1b75A4 GLU 35 HA 0.01 0.10 0.72 -0.75 4.29 4.37 1b75A4 GLU 35 HB2 0.01 -0.05 -0.31 -0.04 2.09 1.70 1b75A4 GLU 35 HB3 0.02 -0.04 -0.18 -0.04 1.99 1.75 1b75A4 GLU 35 HG2 -0.01 0.26 -0.15 -0.04 2.34 2.40 1b75A4 GLU 35 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.29 1b75A4 ALA 36 H -0.01 0.10 0.09 -0.55 8.40 8.04 1b75A4 ALA 36 HA -0.03 0.10 0.49 -0.75 4.34 4.15 1b75A4 ALA 36 HB3 -0.02 0.01 0.07 -0.04 1.41 1.42 1b75A4 PRO 37 HA -0.19 0.17 0.40 -0.51 4.44 4.31 1b75A4 PRO 37 HB2 -0.78 -0.02 -0.17 -0.04 2.28 1.28 1b75A4 PRO 37 HB3 -1.11 -0.02 0.06 -0.04 2.02 0.91 1b75A4 PRO 37 HG2 -0.29 0.00 0.09 -0.04 2.03 1.79 1b75A4 PRO 37 HG3 -0.53 0.02 0.06 -0.04 2.03 1.53 1b75A4 PRO 37 HD2 -0.10 0.04 0.22 -0.04 3.68 3.79 1b75A4 PRO 37 HD3 -0.12 0.21 0.28 -0.04 3.65 3.99 1b75A4 LEU 38 H -0.08 0.40 0.28 -0.55 8.37 8.43 1b75A4 LEU 38 HA -0.05 0.12 0.71 -0.75 4.35 4.38 1b75A4 LEU 38 HB2 -0.02 -0.00 0.12 -0.04 1.64 1.69 1b75A4 LEU 38 HB3 -0.03 0.05 0.06 -0.04 1.64 1.68 1b75A4 LEU 38 HG -0.02 0.10 0.16 -0.04 1.64 1.83 1b75A4 LEU 38 HD13 -0.01 -0.03 -0.24 -0.04 0.93 0.61 1b75A4 LEU 38 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.83 1b75A4 ALA 39 H -0.02 0.13 0.18 -0.55 8.40 8.16 1b75A4 ALA 39 HA 0.03 0.21 0.86 -0.75 4.34 4.68 1b75A4 ALA 39 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 1b75A4 ILE 40 H 0.02 0.75 0.42 -0.55 8.25 8.89 1b75A4 ILE 40 HA -0.01 -0.01 0.85 -0.75 4.18 4.25 1b75A4 ILE 40 HB -0.01 0.02 0.17 -0.04 1.89 2.03 1b75A4 ILE 40 HG12 0.07 0.02 -0.35 -0.04 1.49 1.19 1b75A4 ILE 40 HG13 0.02 -0.07 -0.25 -0.04 1.21 0.87 1b75A4 ILE 40 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.66 1b75A4 ILE 40 HD13 0.10 -0.00 -0.19 -0.04 0.88 0.75 1b75A4 GLU 41 H -0.03 0.38 0.40 -0.55 8.60 8.80 1b75A4 GLU 41 HA -0.08 0.17 0.78 -0.75 4.29 4.40 1b75A4 GLU 41 HB2 -0.03 -0.27 0.06 -0.04 2.09 1.81 1b75A4 GLU 41 HB3 -0.03 0.01 -0.01 -0.04 1.99 1.92 1b75A4 GLU 41 HG2 -0.03 -0.00 -0.14 -0.04 2.34 2.13 1b75A4 GLU 41 HG3 -0.02 0.12 -0.16 -0.04 2.34 2.24 1b75A4 LEU 42 H -0.23 0.38 0.21 -0.55 8.37 8.19 1b75A4 LEU 42 HA -0.10 0.10 0.71 -0.75 4.35 4.30 1b75A4 LEU 42 HB2 -0.42 -0.02 -0.18 -0.04 1.64 0.99 1b75A4 LEU 42 HB3 -0.91 0.03 -0.08 -0.04 1.64 0.64 1b75A4 LEU 42 HG 0.01 -0.06 0.03 -0.04 1.64 1.58 1b75A4 LEU 42 HD13 0.06 0.02 -0.04 -0.04 0.93 0.93 1b75A4 LEU 42 HD23 0.16 -0.02 -0.11 -0.04 0.89 0.88 1b75A4 ASP 43 H -0.01 0.20 0.17 -0.55 8.40 8.21 1b75A4 ASP 43 HA 0.07 0.19 0.73 -0.75 4.63 4.87 1b75A4 ASP 43 HB2 0.02 0.04 0.06 -0.04 2.71 2.78 1b75A4 ASP 43 HB3 0.04 -0.10 0.20 -0.04 2.70 2.80 1b75A4 HIS 44 H 0.26 0.64 0.29 -0.55 8.41 9.06 1b75A4 HIS 44 HA 0.19 -0.08 0.35 -0.75 4.63 4.34 1b75A4 HIS 44 HB2 0.28 0.03 -0.14 -0.04 3.26 3.39 1b75A4 HIS 44 HB3 0.10 0.10 0.01 -0.04 3.20 3.37 1b75A4 HIS 44 HD2 -0.29 0.01 -0.16 -0.04 6.97 6.48 1b75A4 HIS 44 HE1 -0.05 -0.04 -0.15 -0.04 7.75 7.46 1b75A4 ASP 45 H 0.04 0.28 0.07 -0.55 8.40 8.25 1b75A4 ASP 45 HA 0.04 0.17 0.40 -0.75 4.63 4.48 1b75A4 ASP 45 HB2 0.05 -0.10 -0.00 -0.04 2.71 2.62 1b75A4 ASP 45 HB3 0.04 0.03 0.01 -0.04 2.70 2.74 1b75A4 LYS 46 H 0.04 0.20 0.16 -0.55 8.42 8.27 1b75A4 LYS 46 HA 0.03 0.15 0.53 -0.75 4.32 4.27 1b75A4 LYS 46 HB2 0.05 -0.00 0.31 -0.04 1.87 2.19 1b75A4 LYS 46 HB3 0.05 0.05 0.14 -0.04 1.79 2.00 1b75A4 LYS 46 HG2 0.04 0.05 0.11 -0.04 1.46 1.61 1b75A4 LYS 46 HG3 0.04 -0.02 0.13 -0.04 1.46 1.56 1b75A4 LYS 46 HD2 0.03 0.01 0.16 -0.04 1.69 1.85 1b75A4 LYS 46 HD3 0.04 0.03 0.17 -0.04 1.68 1.88 1b75A4 LYS 46 HE2 0.03 0.00 0.05 -0.04 2.99 3.03 1b75A4 LYS 46 HE3 0.02 0.01 0.07 -0.04 2.99 3.05 1b75A4 VAL 47 H 0.04 0.29 0.13 -0.55 8.24 8.15 1b75A4 VAL 47 HA 0.06 0.04 0.26 -0.75 4.13 3.74 1b75A4 VAL 47 HB 0.13 0.01 0.08 -0.04 2.12 2.30 1b75A4 VAL 47 HG13 0.16 0.04 -0.18 -0.04 0.97 0.94 1b75A4 VAL 47 HG23 0.12 0.01 -0.10 -0.04 0.95 0.94 1b75A4 MET 48 H -0.15 0.01 -0.51 -0.55 8.47 7.27 1b75A4 MET 48 HA -0.28 0.04 0.30 -0.75 4.52 3.83 1b75A4 MET 48 HB2 -0.82 -0.03 -0.15 -0.04 2.15 1.11 1b75A4 MET 48 HB3 -0.20 0.13 -0.15 -0.04 2.03 1.77 1b75A4 MET 48 HG2 -0.06 0.05 -0.12 -0.04 2.63 2.46 1b75A4 MET 48 HG3 -0.10 0.04 -0.25 -0.04 2.56 2.20 1b75A4 MET 48 HE3 -0.05 0.07 -0.09 -0.04 2.10 1.99 1b75A4 ASN 49 H -0.06 0.37 -0.31 -0.55 8.53 7.98 1b75A4 ASN 49 HA -0.04 0.08 0.58 -0.75 4.76 4.63 1b75A4 ASN 49 HB2 0.02 0.07 0.19 -0.04 2.88 3.12 1b75A4 ASN 49 HB3 0.02 -0.05 0.03 -0.04 2.79 2.75 1b75A4 ASN 49 HD21 0.02 -0.07 0.02 -0.04 7.03 6.96 1b75A4 ASN 49 HD22 0.01 -0.05 -0.02 -0.04 7.74 7.65 1b75A4 MET 50 H -0.01 0.45 0.01 -0.55 8.47 8.38 1b75A4 MET 50 HA 0.10 0.02 0.28 -0.75 4.52 4.16 1b75A4 MET 50 HB2 0.09 0.00 0.05 -0.04 2.15 2.25 1b75A4 MET 50 HB3 -0.02 -0.01 -0.07 -0.04 2.03 1.89 1b75A4 MET 50 HG2 0.09 0.18 -0.11 -0.04 2.63 2.75 1b75A4 MET 50 HG3 0.13 -0.09 -0.14 -0.04 2.56 2.42 1b75A4 MET 50 HE3 0.12 0.03 -0.03 -0.04 2.10 2.17 1b75A4 GLN 51 H -0.28 0.57 -0.23 -0.55 8.47 7.99 1b75A4 GLN 51 HA -0.96 -0.05 0.25 -0.75 4.36 2.85 1b75A4 GLN 51 HB2 -0.61 -0.02 -0.07 -0.04 2.15 1.40 1b75A4 GLN 51 HB3 -0.85 -0.03 -0.01 -0.04 2.02 1.09 1b75A4 GLN 51 HG2 -0.31 -0.12 -0.09 -0.04 2.40 1.84 1b75A4 GLN 51 HG3 -0.26 0.18 -0.01 -0.04 2.39 2.26 1b75A4 GLN 51 HE21 -0.16 0.01 -0.04 -0.04 6.97 6.74 1b75A4 GLN 51 HE22 -0.13 0.06 -0.28 -0.04 7.69 7.29 1b75A4 ALA 52 H -0.16 0.26 -0.28 -0.55 8.40 7.68 1b75A4 ALA 52 HA -0.08 0.05 0.33 -0.75 4.34 3.88 1b75A4 ALA 52 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 1b75A4 LYS 53 H -0.09 0.39 0.35 -0.55 8.42 8.52 1b75A4 LYS 53 HA -0.12 0.17 0.52 -0.75 4.32 4.13 1b75A4 LYS 53 HB2 -0.07 0.09 -0.14 -0.04 1.87 1.71 1b75A4 LYS 53 HB3 -0.06 -0.15 0.21 -0.04 1.79 1.74 1b75A4 LYS 53 HG2 -0.03 0.01 0.07 -0.04 1.46 1.47 1b75A4 LYS 53 HG3 -0.06 -0.02 0.11 -0.04 1.46 1.45 1b75A4 LYS 53 HD2 -0.05 -0.00 0.04 -0.04 1.69 1.63 1b75A4 LYS 53 HD3 -0.13 0.05 0.08 -0.04 1.68 1.64 1b75A4 LYS 53 HE2 -0.29 -0.02 0.04 -0.04 2.99 2.69 1b75A4 LYS 53 HE3 -0.17 0.17 0.08 -0.04 2.99 3.03 1b75A4 ALA 54 H -0.11 0.13 0.19 -0.55 8.40 8.06 1b75A4 ALA 54 HA -0.57 0.19 0.68 -0.75 4.34 3.88 1b75A4 ALA 54 HB3 -0.18 0.03 0.08 -0.04 1.41 1.30 1b75A4 GLU 55 H -0.12 0.04 0.04 -0.55 8.60 8.02 1b75A4 GLU 55 HA -0.05 0.05 0.32 -0.75 4.29 3.85 1b75A4 GLU 55 HB2 0.01 -0.03 0.14 -0.04 2.09 2.17 1b75A4 GLU 55 HB3 0.10 0.09 0.06 -0.04 1.99 2.20 1b75A4 GLU 55 HG2 0.10 0.03 -0.00 -0.04 2.34 2.42 1b75A4 GLU 55 HG3 0.19 0.04 -0.09 -0.04 2.34 2.45 1b75A4 PHE 56 H 0.04 0.18 -0.33 -0.55 8.34 7.67 1b75A4 PHE 56 HA -0.39 0.06 0.25 -0.75 4.62 3.79 1b75A4 PHE 56 HB2 -0.20 0.29 0.11 -0.04 3.15 3.31 1b75A4 PHE 56 HB3 -0.11 -0.04 0.02 -0.04 3.06 2.89 1b75A4 PHE 56 HD2 -0.30 0.09 -0.25 -0.04 7.28 6.78 1b75A4 PHE 56 HE2 -0.14 -0.09 -0.16 -0.04 7.38 6.95 1b75A4 PHE 56 HZ 0.13 -0.06 -0.13 -0.04 7.32 7.22 1b75A4 TYR 57 H -0.13 0.24 -0.16 -0.55 8.29 7.69 1b75A4 TYR 57 HA -0.00 0.07 0.40 -0.75 4.56 4.27 1b75A4 TYR 57 HB2 0.06 0.15 0.14 -0.04 3.06 3.37 1b75A4 TYR 57 HB3 0.12 -0.14 0.04 -0.04 2.98 2.95 1b75A4 TYR 57 HD2 0.12 -0.05 -0.08 -0.04 7.15 7.10 1b75A4 TYR 57 HE2 0.02 -0.02 0.04 -0.04 6.85 6.85 1b75A4 SER 58 H -0.06 0.26 -0.36 -0.55 8.46 7.75 1b75A4 SER 58 HA 0.12 0.04 0.44 -0.75 4.49 4.34 1b75A4 SER 58 HB2 0.01 0.06 0.17 -0.04 3.95 4.14 1b75A4 SER 58 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 1b75A4 GLU 59 H 0.11 0.40 -0.01 -0.55 8.60 8.55 1b75A4 GLU 59 HA 0.03 0.08 0.47 -0.75 4.29 4.11 1b75A4 GLU 59 HB2 -0.04 -0.04 0.17 -0.04 2.09 2.14 1b75A4 GLU 59 HB3 0.01 -0.09 0.05 -0.04 1.99 1.92 1b75A4 GLU 59 HG2 0.19 0.15 0.03 -0.04 2.34 2.67 1b75A4 GLU 59 HG3 0.02 0.26 -0.09 -0.04 2.34 2.48 1b75A4 VAL 60 H 0.09 0.13 -0.49 -0.55 8.24 7.42 1b75A4 VAL 60 HA 0.05 0.03 0.42 -0.75 4.13 3.88 1b75A4 VAL 60 HB 0.02 -0.02 -0.21 -0.04 2.12 1.86 1b75A4 VAL 60 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 1b75A4 VAL 60 HG23 0.02 -0.00 0.04 -0.04 0.95 0.96 1b75A4 LEU 61 H 0.00 0.62 0.39 -0.55 8.37 8.83 1b75A4 LEU 61 HA 0.19 0.26 0.72 -0.75 4.35 4.76 1b75A4 LEU 61 HB2 -0.17 -0.12 -0.17 -0.04 1.64 1.13 1b75A4 LEU 61 HB3 -0.09 -0.07 -0.02 -0.04 1.64 1.42 1b75A4 LEU 61 HG -0.06 0.31 -0.52 -0.04 1.64 1.33 1b75A4 LEU 61 HD13 -0.17 -0.02 -0.36 -0.04 0.93 0.34 1b75A4 LEU 61 HD23 -1.54 -0.06 -0.22 -0.04 0.89 -0.97 1b75A4 THR 62 H 0.04 0.49 0.18 -0.55 8.28 8.44 1b75A4 THR 62 HA -0.06 0.14 0.69 -0.75 4.39 4.40 1b75A4 THR 62 HB 0.00 0.16 0.00 -0.04 4.32 4.45 1b75A4 THR 62 HG23 -0.03 -0.02 -0.27 -0.04 1.22 0.86 1b75A4 ILE 63 H -0.14 0.70 0.13 -0.55 8.25 8.38 1b75A4 ILE 63 HA -0.12 0.14 0.86 -0.75 4.18 4.30 1b75A4 ILE 63 HB -0.23 0.01 0.11 -0.04 1.89 1.74 1b75A4 ILE 63 HG12 -0.65 -0.03 -0.13 -0.04 1.49 0.63 1b75A4 ILE 63 HG13 -0.49 0.05 -0.12 -0.04 1.21 0.60 1b75A4 ILE 63 HG23 -0.17 -0.01 -0.23 -0.04 0.93 0.48 1b75A4 ILE 63 HD13 -1.15 -0.02 -0.13 -0.04 0.88 -0.46 1b75A4 VAL 64 H -0.05 0.59 0.07 -0.55 8.24 8.30 1b75A4 VAL 64 HA -0.04 0.24 0.39 -0.75 4.13 3.98 1b75A4 VAL 64 HB -0.01 -0.08 0.17 -0.04 2.12 2.16 1b75A4 VAL 64 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 1b75A4 VAL 64 HG23 -0.01 0.03 -0.17 -0.04 0.95 0.76 1b75A4 VAL 65 H -0.05 0.79 -0.04 -0.55 8.24 8.40 1b75A4 VAL 65 HA -0.04 0.00 0.44 -0.75 4.13 3.78 1b75A4 VAL 65 HB -0.04 0.07 0.14 -0.04 2.12 2.25 1b75A4 VAL 65 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 1b75A4 VAL 65 HG23 -0.08 0.02 -0.13 -0.04 0.95 0.72 1b75A4 ASP 66 H -0.02 0.48 -0.04 -0.55 8.40 8.28 1b75A4 ASP 66 HA -0.01 0.05 0.36 -0.75 4.63 4.28 1b75A4 ASP 66 HB2 -0.01 -0.13 0.07 -0.04 2.71 2.60 1b75A4 ASP 66 HB3 -0.01 0.13 0.03 -0.04 2.70 2.80 1b75A4 GLY 67 H -0.01 0.13 -0.20 -0.55 8.43 7.79 1b75A4 GLY 67 HA2 -0.01 0.01 0.28 -0.51 4.01 3.77 1b75A4 GLY 67 HA3 -0.01 0.14 0.45 -0.51 4.01 4.07 1b75A4 LYS 68 H -0.02 0.55 -0.60 -0.55 8.42 7.80 1b75A4 LYS 68 HA -0.02 -0.01 0.26 -0.75 4.32 3.80 1b75A4 LYS 68 HB2 -0.02 0.09 0.10 -0.04 1.87 2.00 1b75A4 LYS 68 HB3 -0.02 -0.02 -0.05 -0.04 1.79 1.66 1b75A4 LYS 68 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 1b75A4 LYS 68 HG3 -0.02 0.18 0.11 -0.04 1.46 1.69 1b75A4 LYS 68 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 1b75A4 LYS 68 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1b75A4 LYS 68 HE2 -0.02 0.04 0.04 -0.04 2.99 3.02 1b75A4 LYS 68 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.91 1b75A4 GLU 69 H -0.02 0.14 0.14 -0.55 8.60 8.32 1b75A4 GLU 69 HA -0.04 0.15 0.40 -0.75 4.29 4.05 1b75A4 GLU 69 HB2 -0.02 -0.02 0.20 -0.04 2.09 2.20 1b75A4 GLU 69 HB3 -0.03 0.00 0.03 -0.04 1.99 1.96 1b75A4 GLU 69 HG2 -0.02 -0.00 -0.09 -0.04 2.34 2.19 1b75A4 GLU 69 HG3 -0.02 0.09 0.06 -0.04 2.34 2.43 1b75A4 ILE 70 H -0.06 0.68 0.29 -0.55 8.25 8.61 1b75A4 ILE 70 HA -0.05 0.05 0.60 -0.75 4.18 4.04 1b75A4 ILE 70 HB -0.11 -0.05 0.17 -0.04 1.89 1.87 1b75A4 ILE 70 HG12 -0.05 0.15 -0.01 -0.04 1.49 1.54 1b75A4 ILE 70 HG13 -0.05 -0.03 -0.01 -0.04 1.21 1.08 1b75A4 ILE 70 HG23 -0.06 -0.00 -0.13 -0.04 0.93 0.70 1b75A4 ILE 70 HD13 -0.03 -0.00 -0.12 -0.04 0.88 0.69 1b75A4 LYS 71 H -0.04 0.20 0.26 -0.55 8.42 8.28 1b75A4 LYS 71 HA -0.06 0.24 0.80 -0.75 4.32 4.55 1b75A4 LYS 71 HB2 -0.02 -0.02 0.23 -0.04 1.87 2.02 1b75A4 LYS 71 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.77 1b75A4 LYS 71 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.43 1b75A4 LYS 71 HG3 -0.02 0.13 0.07 -0.04 1.46 1.59 1b75A4 LYS 71 HD2 -0.04 -0.10 -0.22 -0.04 1.69 1.30 1b75A4 LYS 71 HD3 -0.02 0.07 0.06 -0.04 1.68 1.75 1b75A4 LYS 71 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 1b75A4 LYS 71 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1b75A4 VAL 72 H -0.07 0.67 0.36 -0.55 8.24 8.65 1b75A4 VAL 72 HA -0.00 0.07 0.88 -0.75 4.13 4.32 1b75A4 VAL 72 HB 0.05 -0.17 -0.03 -0.04 2.12 1.93 1b75A4 VAL 72 HG13 -0.16 0.04 -0.41 -0.04 0.97 0.41 1b75A4 VAL 72 HG23 -0.29 0.01 -0.22 -0.04 0.95 0.41 1b75A4 LYS 73 H 0.05 0.62 0.28 -0.55 8.42 8.82 1b75A4 LYS 73 HA 0.04 0.10 0.78 -0.75 4.32 4.50 1b75A4 LYS 73 HB2 0.04 -0.09 0.00 -0.04 1.87 1.77 1b75A4 LYS 73 HB3 0.04 0.09 0.08 -0.04 1.79 1.96 1b75A4 LYS 73 HG2 0.10 0.12 0.27 -0.04 1.46 1.91 1b75A4 LYS 73 HG3 0.07 -0.05 0.15 -0.04 1.46 1.59 1b75A4 LYS 73 HD2 0.05 -0.03 0.05 -0.04 1.69 1.72 1b75A4 LYS 73 HD3 0.07 0.09 0.09 -0.04 1.68 1.89 1b75A4 LYS 73 HE2 0.03 -0.01 0.03 -0.04 2.99 2.99 1b75A4 LYS 73 HE3 0.03 -0.01 0.01 -0.04 2.99 2.99 1b75A4 ALA 74 H 0.14 -0.05 0.13 -0.55 8.40 8.07 1b75A4 ALA 74 HA 0.24 -0.19 0.34 -0.75 4.34 3.97 1b75A4 ALA 74 HB3 0.18 0.02 -0.08 -0.04 1.41 1.49 1b75A4 GLN 75 H 0.00 -0.02 -0.07 -0.55 8.47 7.83 1b75A4 GLN 75 HA -0.09 0.21 0.62 -0.75 4.36 4.34 1b75A4 GLN 75 HB2 -0.03 0.04 -0.33 -0.04 2.15 1.78 1b75A4 GLN 75 HB3 -0.08 -0.02 0.13 -0.04 2.02 2.01 1b75A4 GLN 75 HG2 -0.08 0.07 0.07 -0.04 2.40 2.42 1b75A4 GLN 75 HG3 -0.13 0.01 -0.00 -0.04 2.39 2.23 1b75A4 GLN 75 HE21 -0.16 0.01 0.06 -0.04 6.97 6.84 1b75A4 GLN 75 HE22 -0.10 0.03 0.04 -0.04 7.69 7.61 1b75A4 ASP 76 H -0.09 0.20 0.07 -0.55 8.40 8.03 1b75A4 ASP 76 HA -0.10 0.19 0.58 -0.75 4.63 4.55 1b75A4 ASP 76 HB2 -0.08 0.03 0.08 -0.04 2.71 2.70 1b75A4 ASP 76 HB3 -0.05 -0.03 0.18 -0.04 2.70 2.76 1b75A4 VAL 77 H -0.08 0.51 -0.09 -0.55 8.24 8.04 1b75A4 VAL 77 HA -0.07 -0.06 0.50 -0.75 4.13 3.73 1b75A4 VAL 77 HB -0.08 0.00 0.02 -0.04 2.12 2.02 1b75A4 VAL 77 HG13 0.14 0.01 -0.06 -0.04 0.97 1.02 1b75A4 VAL 77 HG23 0.15 0.05 0.11 -0.04 0.95 1.21 1b75A4 GLN 78 H -0.05 0.41 0.34 -0.55 8.47 8.62 1b75A4 GLN 78 HA -0.04 0.17 0.50 -0.75 4.36 4.23 1b75A4 GLN 78 HB2 0.02 0.09 0.17 -0.04 2.15 2.39 1b75A4 GLN 78 HB3 0.00 -0.26 0.35 -0.04 2.02 2.07 1b75A4 GLN 78 HG2 0.01 -0.02 0.05 -0.04 2.40 2.40 1b75A4 GLN 78 HG3 -0.02 -0.01 0.05 -0.04 2.39 2.38 1b75A4 GLN 78 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1b75A4 GLN 78 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.57 1b75A4 ARG 79 H -0.08 0.55 -0.37 -0.55 8.46 8.01 1b75A4 ARG 79 HA -0.11 -0.03 0.53 -0.75 4.34 3.97 1b75A4 ARG 79 HB2 -0.20 0.02 -0.12 -0.04 1.90 1.56 1b75A4 ARG 79 HB3 -0.21 -0.10 -0.15 -0.04 1.80 1.30 1b75A4 ARG 79 HG2 -0.14 0.00 -0.08 -0.04 1.67 1.41 1b75A4 ARG 79 HG3 -0.06 0.12 0.02 -0.04 1.67 1.71 1b75A4 ARG 79 HD2 -0.13 0.00 -0.51 -0.04 3.22 2.54 1b75A4 ARG 79 HD3 -0.13 0.13 -0.25 -0.04 3.22 2.93 1b75A4 HIS 80 H -0.01 0.08 0.14 -0.55 8.41 8.07 1b75A4 HIS 80 HA -0.09 0.20 0.85 -0.75 4.63 4.85 1b75A4 HIS 80 HB2 -0.06 -0.01 -0.02 -0.04 3.26 3.13 1b75A4 HIS 80 HB3 -0.05 -0.16 0.26 -0.04 3.20 3.20 1b75A4 HIS 80 HD2 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1b75A4 HIS 80 HE1 0.11 -0.05 0.03 -0.04 7.75 7.80 1b75A4 PRO 81 HA -0.17 0.15 0.55 -0.51 4.44 4.45 1b75A4 PRO 81 HB2 -0.83 -0.04 0.12 -0.04 2.28 1.49 1b75A4 PRO 81 HB3 -0.31 0.22 0.15 -0.04 2.02 2.03 1b75A4 PRO 81 HG2 -0.87 0.00 -0.01 -0.04 2.03 1.10 1b75A4 PRO 81 HG3 -0.36 0.01 0.05 -0.04 2.03 1.69 1b75A4 PRO 81 HD2 -0.19 0.08 0.23 -0.04 3.68 3.76 1b75A4 PRO 81 HD3 -0.17 0.19 -0.00 -0.04 3.65 3.63 1b75A4 TYR 82 H -0.20 0.15 0.08 -0.55 8.29 7.77 1b75A4 TYR 82 HA 0.01 -0.01 0.40 -0.75 4.56 4.20 1b75A4 TYR 82 HB2 0.06 0.10 0.25 -0.04 3.06 3.42 1b75A4 TYR 82 HB3 0.02 -0.03 0.05 -0.04 2.98 2.98 1b75A4 TYR 82 HD2 0.06 0.04 -0.03 -0.04 7.15 7.18 1b75A4 TYR 82 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.80 1b75A4 LYS 83 H 0.07 0.56 0.01 -0.55 8.42 8.51 1b75A4 LYS 83 HA -0.02 0.16 0.77 -0.75 4.32 4.48 1b75A4 LYS 83 HB2 -0.13 0.06 -0.05 -0.04 1.87 1.71 1b75A4 LYS 83 HB3 -0.05 -0.04 -0.00 -0.04 1.79 1.66 1b75A4 LYS 83 HG2 -0.22 0.02 0.07 -0.04 1.46 1.29 1b75A4 LYS 83 HG3 -0.74 -0.02 -0.07 -0.04 1.46 0.59 1b75A4 LYS 83 HD2 -0.47 -0.03 -0.04 -0.04 1.69 1.12 1b75A4 LYS 83 HD3 -0.25 0.03 -0.09 -0.04 1.68 1.33 1b75A4 LYS 83 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.88 1b75A4 LYS 83 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1b75A4 PRO 84 HA 0.02 0.06 0.51 -0.51 4.44 4.51 1b75A4 PRO 84 HB2 0.10 0.05 0.03 -0.04 2.28 2.42 1b75A4 PRO 84 HB3 0.05 0.00 0.05 -0.04 2.02 2.08 1b75A4 PRO 84 HG2 -0.02 0.03 0.17 -0.04 2.03 2.18 1b75A4 PRO 84 HG3 0.01 0.02 0.09 -0.04 2.03 2.10 1b75A4 PRO 84 HD2 -0.03 0.07 0.20 -0.04 3.68 3.88 1b75A4 PRO 84 HD3 -0.00 0.18 0.17 -0.04 3.65 3.95 1b75A4 LYS 85 H 0.00 0.15 0.17 -0.55 8.42 8.18 1b75A4 LYS 85 HA -0.11 0.15 0.69 -0.75 4.32 4.30 1b75A4 LYS 85 HB2 -0.16 -0.02 0.05 -0.04 1.87 1.70 1b75A4 LYS 85 HB3 -0.05 0.08 0.02 -0.04 1.79 1.79 1b75A4 LYS 85 HG2 -0.15 0.09 -0.27 -0.04 1.46 1.09 1b75A4 LYS 85 HG3 -0.16 -0.05 -0.08 -0.04 1.46 1.13 1b75A4 LYS 85 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.59 1b75A4 LYS 85 HD3 -0.10 0.05 0.12 -0.04 1.68 1.71 1b75A4 LYS 85 HE2 -0.08 0.02 0.01 -0.04 2.99 2.91 1b75A4 LYS 85 HE3 -0.06 -0.05 -0.01 -0.04 2.99 2.83 1b75A4 LEU 86 H 0.01 0.07 0.18 -0.55 8.37 8.08 1b75A4 LEU 86 HA -0.09 0.02 0.43 -0.75 4.35 3.96 1b75A4 LEU 86 HB2 -0.10 -0.07 -0.14 -0.04 1.64 1.29 1b75A4 LEU 86 HB3 -0.09 0.25 0.01 -0.04 1.64 1.76 1b75A4 LEU 86 HG -0.73 0.04 -0.21 -0.04 1.64 0.69 1b75A4 LEU 86 HD13 -0.21 0.02 -0.14 -0.04 0.93 0.56 1b75A4 LEU 86 HD23 -0.30 -0.01 -0.24 -0.04 0.89 0.30 1b75A4 GLN 87 H -0.20 0.07 0.10 -0.55 8.47 7.89 1b75A4 GLN 87 HA -0.10 0.20 0.76 -0.75 4.36 4.46 1b75A4 GLN 87 HB2 -0.02 0.00 0.19 -0.04 2.15 2.28 1b75A4 GLN 87 HB3 0.02 -0.02 0.02 -0.04 2.02 1.99 1b75A4 GLN 87 HG2 -0.02 -0.02 -0.46 -0.04 2.40 1.86 1b75A4 GLN 87 HG3 -0.00 -0.03 -0.06 -0.04 2.39 2.25 1b75A4 GLN 87 HE21 -0.06 0.55 0.13 -0.04 6.97 7.56 1b75A4 GLN 87 HE22 -0.03 -0.07 0.04 -0.04 7.69 7.59 1b75A4 HIS 88 H -0.02 0.22 0.25 -0.55 8.41 8.33 1b75A4 HIS 88 HA 0.27 0.23 0.69 -0.75 4.63 5.07 1b75A4 HIS 88 HB2 0.07 0.15 -0.24 -0.04 3.26 3.21 1b75A4 HIS 88 HB3 0.03 -0.03 -0.05 -0.04 3.20 3.10 1b75A4 HIS 88 HD2 0.16 0.27 0.08 -0.04 6.97 7.43 1b75A4 HIS 88 HE1 0.17 -0.03 -0.19 -0.04 7.75 7.65 1b75A4 ILE 89 H -0.77 0.31 0.14 -0.55 8.25 7.39 1b75A4 ILE 89 HA -0.25 0.05 0.72 -0.75 4.18 3.95 1b75A4 ILE 89 HB -0.39 0.01 0.10 -0.04 1.89 1.57 1b75A4 ILE 89 HG12 0.02 -0.02 -0.48 -0.04 1.49 0.96 1b75A4 ILE 89 HG13 -0.08 0.01 -0.16 -0.04 1.21 0.94 1b75A4 ILE 89 HG23 -1.25 -0.01 -0.17 -0.04 0.93 -0.54 1b75A4 ILE 89 HD13 -0.20 0.02 -0.08 -0.04 0.88 0.58 1b75A4 ASP 90 H -0.09 0.19 -0.11 -0.55 8.40 7.84 1b75A4 ASP 90 HA 0.25 0.19 0.76 -0.75 4.63 5.08 1b75A4 ASP 90 HB2 0.03 0.08 0.04 -0.04 2.71 2.82 1b75A4 ASP 90 HB3 0.31 0.04 -0.01 -0.04 2.70 3.00 1b75A4 PHE 91 H 0.18 0.60 0.07 -0.55 8.34 8.64 1b75A4 PHE 91 HA 0.06 -0.12 0.33 -0.75 4.62 4.14 1b75A4 PHE 91 HB2 0.06 0.11 0.14 -0.04 3.15 3.42 1b75A4 PHE 91 HB3 0.03 -0.02 -0.06 -0.04 3.06 2.97 1b75A4 PHE 91 HD2 0.01 0.02 -0.10 -0.04 7.28 7.17 1b75A4 PHE 91 HE2 -0.05 0.02 -0.14 -0.04 7.38 7.16 1b75A4 PHE 91 HZ 0.17 -0.02 -0.12 -0.04 7.32 7.31 1b75A4 VAL 92 H 0.21 -0.02 0.15 -0.55 8.24 8.03 1b75A4 VAL 92 HA 0.16 0.21 0.55 -0.75 4.13 4.29 1b75A4 VAL 92 HB 0.06 0.13 -0.04 -0.04 2.12 2.22 1b75A4 VAL 92 HG13 0.04 0.03 -0.13 -0.04 0.97 0.87 1b75A4 VAL 92 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 1b75A4 ARG 93 H 0.08 0.34 0.16 -0.55 8.46 8.49 1b75A4 ARG 93 HA 0.01 0.13 0.58 -0.75 4.34 4.30 1b75A4 ARG 93 HB2 0.03 -0.14 0.17 -0.04 1.90 1.92 1b75A4 ARG 93 HB3 0.01 0.13 0.06 -0.04 1.80 1.95 1b75A4 ARG 93 HG2 -0.00 0.02 0.00 -0.04 1.67 1.65 1b75A4 ARG 93 HG3 0.04 0.19 0.10 -0.04 1.67 1.97 1b75A4 ARG 93 HD2 0.02 -0.14 0.01 -0.04 3.22 3.08 1b75A4 ARG 93 HD3 0.00 0.02 0.00 -0.04 3.22 3.20 1b75A4 ALA 94 H 0.00 0.50 0.12 -0.55 8.40 8.47 1b75A4 ALA 94 HA 0.02 0.16 0.31 -0.75 4.34 4.08 1b75A4 ALA 94 HB3 0.01 0.01 -0.14 -0.04 1.41 1.24