============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 4 0.840 11.388 32.498 17.588 -99.200 -91.000 TYR 21 0.840 10.564 13.747 5.366 -99.200 -91.000 HIS 47 0.900 16.172 35.041 -1.867 -99.200 -91.000 PHE 50 1.000 6.422 27.567 0.604 -99.200 -91.000 PHE 52 1.000 2.551 21.678 1.746 -99.200 -91.000 PHE 72 1.000 3.061 28.813 -8.752 -99.200 -91.000 PHE 81 1.000 0.578 31.325 11.834 -99.200 -91.000 PHE 89 1.000 12.950 23.347 -2.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prtD1 ASP 1 HA 0.02 -0.11 0.19 -0.75 4.63 3.99 1prtD1 ASP 1 HB2 0.02 -0.06 -0.06 -0.04 2.71 2.57 1prtD1 ASP 1 HB3 0.02 0.19 -0.08 -0.04 2.70 2.79 1prtD1 VAL 2 H 0.00 0.96 0.31 -0.55 8.24 8.96 1prtD1 VAL 2 HA -0.03 0.12 0.77 -0.75 4.13 4.24 1prtD1 VAL 2 HB -0.04 -0.01 -0.03 -0.04 2.12 2.01 1prtD1 VAL 2 HG13 -0.10 -0.07 0.02 -0.04 0.97 0.77 1prtD1 VAL 2 HG23 -0.10 -0.02 0.06 -0.04 0.95 0.85 1prtD1 PRO 3 HA 0.07 0.06 0.40 -0.51 4.44 4.45 1prtD1 PRO 3 HB2 0.32 0.00 0.01 -0.04 2.28 2.57 1prtD1 PRO 3 HB3 0.08 0.01 0.12 -0.04 2.02 2.19 1prtD1 PRO 3 HG2 -0.44 -0.03 0.10 -0.04 2.03 1.63 1prtD1 PRO 3 HG3 -0.06 0.03 0.08 -0.04 2.03 2.04 1prtD1 PRO 3 HD2 -0.13 0.10 0.23 -0.04 3.68 3.84 1prtD1 PRO 3 HD3 -0.04 0.15 0.20 -0.04 3.65 3.92 1prtD1 TYR 4 H -0.24 0.22 -0.09 -0.55 8.29 7.62 1prtD1 TYR 4 HA 0.02 0.13 0.66 -0.75 4.56 4.62 1prtD1 TYR 4 HB2 0.01 -0.05 0.09 -0.04 3.06 3.07 1prtD1 TYR 4 HB3 0.01 0.09 -0.22 -0.04 2.98 2.81 1prtD1 TYR 4 HD2 -0.00 0.12 -0.23 -0.04 7.15 7.00 1prtD1 TYR 4 HE2 -0.01 -0.00 -0.05 -0.04 6.85 6.75 1prtD1 VAL 5 H 0.21 0.10 0.10 -0.55 8.24 8.09 1prtD1 VAL 5 HA 0.05 0.14 0.56 -0.75 4.13 4.12 1prtD1 VAL 5 HB 0.14 -0.06 0.08 -0.04 2.12 2.25 1prtD1 VAL 5 HG13 0.15 0.00 -0.29 -0.04 0.97 0.79 1prtD1 VAL 5 HG23 0.10 0.00 -0.21 -0.04 0.95 0.80 1prtD1 LEU 6 H -0.02 0.91 0.48 -0.55 8.37 9.19 1prtD1 LEU 6 HA -0.04 0.08 0.75 -0.75 4.35 4.39 1prtD1 LEU 6 HB2 -0.07 0.12 0.18 -0.04 1.64 1.83 1prtD1 LEU 6 HB3 -0.08 -0.05 -0.09 -0.04 1.64 1.38 1prtD1 LEU 6 HG -0.11 -0.03 -0.00 -0.04 1.64 1.45 1prtD1 LEU 6 HD13 -0.33 0.06 -0.16 -0.04 0.93 0.46 1prtD1 LEU 6 HD23 -0.12 0.00 -0.02 -0.04 0.89 0.72 1prtD1 VAL 7 H -0.10 0.24 0.12 -0.55 8.24 7.95 1prtD1 VAL 7 HA -0.37 0.33 0.98 -0.75 4.13 4.32 1prtD1 VAL 7 HB -0.22 -0.03 0.13 -0.04 2.12 1.96 1prtD1 VAL 7 HG13 -0.43 -0.01 -0.18 -0.04 0.97 0.31 1prtD1 VAL 7 HG23 -0.66 0.00 -0.24 -0.04 0.95 0.01 1prtD1 LYS 8 H -0.16 0.61 0.29 -0.55 8.42 8.60 1prtD1 LYS 8 HA -0.08 0.12 0.87 -0.75 4.32 4.47 1prtD1 LYS 8 HB2 -0.09 -0.06 0.07 -0.04 1.87 1.75 1prtD1 LYS 8 HB3 -0.06 0.06 0.03 -0.04 1.79 1.78 1prtD1 LYS 8 HG2 -0.09 -0.10 -0.32 -0.04 1.46 0.92 1prtD1 LYS 8 HG3 -0.07 0.01 -0.08 -0.04 1.46 1.28 1prtD1 LYS 8 HD2 -0.05 0.01 -0.02 -0.04 1.69 1.59 1prtD1 LYS 8 HD3 -0.06 0.03 -0.00 -0.04 1.68 1.60 1prtD1 LYS 8 HE2 -0.06 -0.03 -0.08 -0.04 2.99 2.77 1prtD1 LYS 8 HE3 -0.05 0.02 -0.07 -0.04 2.99 2.85 1prtD1 THR 9 H -0.06 0.18 0.16 -0.55 8.28 8.01 1prtD1 THR 9 HA -0.05 0.18 1.04 -0.75 4.39 4.80 1prtD1 THR 9 HB -0.03 -0.05 0.06 -0.04 4.32 4.26 1prtD1 THR 9 HG23 -0.06 0.02 -0.08 -0.04 1.22 1.06 1prtD1 ASN 10 H -0.02 0.15 0.13 -0.55 8.53 8.25 1prtD1 ASN 10 HA -0.00 -0.00 0.36 -0.75 4.76 4.36 1prtD1 ASN 10 HB2 -0.01 0.11 -0.23 -0.04 2.88 2.71 1prtD1 ASN 10 HB3 -0.00 -0.11 0.29 -0.04 2.79 2.93 1prtD1 ASN 10 HD21 -0.00 0.06 -0.05 -0.04 7.03 7.00 1prtD1 ASN 10 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.64 1prtD1 MET 11 H -0.02 0.57 -0.04 -0.55 8.47 8.43 1prtD1 MET 11 HA -0.01 0.28 0.55 -0.75 4.52 4.58 1prtD1 MET 11 HB2 -0.06 -0.09 -0.19 -0.04 2.15 1.77 1prtD1 MET 11 HB3 -0.06 -0.05 -0.20 -0.04 2.03 1.69 1prtD1 MET 11 HG2 -0.06 0.02 -0.60 -0.04 2.63 1.95 1prtD1 MET 11 HG3 -0.08 -0.04 -0.22 -0.04 2.56 2.18 1prtD1 MET 11 HE3 -0.03 0.00 -0.18 -0.04 2.10 1.85 1prtD1 VAL 12 H 0.03 0.25 0.20 -0.55 8.24 8.17 1prtD1 VAL 12 HA 0.05 0.24 0.79 -0.75 4.13 4.46 1prtD1 VAL 12 HB 0.05 0.06 0.07 -0.04 2.12 2.26 1prtD1 VAL 12 HG13 0.08 0.01 -0.26 -0.04 0.97 0.76 1prtD1 VAL 12 HG23 0.03 -0.00 -0.32 -0.04 0.95 0.62 1prtD1 VAL 13 H 0.10 0.21 0.02 -0.55 8.24 8.02 1prtD1 VAL 13 HA 0.15 0.11 0.71 -0.75 4.13 4.35 1prtD1 VAL 13 HB 0.14 0.03 0.07 -0.04 2.12 2.32 1prtD1 VAL 13 HG13 0.00 -0.05 -0.09 -0.04 0.97 0.79 1prtD1 VAL 13 HG23 0.13 -0.01 -0.08 -0.04 0.95 0.95 1prtD1 THR 14 H 0.06 0.79 0.46 -0.55 8.28 9.05 1prtD1 THR 14 HA 0.17 0.26 1.04 -0.75 4.39 5.11 1prtD1 THR 14 HB 0.09 -0.06 0.12 -0.04 4.32 4.43 1prtD1 THR 14 HG23 0.09 0.05 -0.15 -0.04 1.22 1.16 1prtD1 SER 15 H -0.19 0.24 0.16 -0.55 8.46 8.13 1prtD1 SER 15 HA -0.20 0.09 0.64 -0.75 4.49 4.27 1prtD1 SER 15 HB2 -0.01 0.13 -0.15 -0.04 3.95 3.87 1prtD1 SER 15 HB3 -0.05 -0.07 -0.17 -0.04 3.93 3.60 1prtD1 VAL 16 H -0.30 0.17 0.16 -0.55 8.24 7.72 1prtD1 VAL 16 HA -0.43 0.28 1.06 -0.75 4.13 4.29 1prtD1 VAL 16 HB -0.25 -0.02 0.18 -0.04 2.12 2.00 1prtD1 VAL 16 HG13 -0.67 -0.01 -0.19 -0.04 0.97 0.06 1prtD1 VAL 16 HG23 -0.12 -0.01 -0.10 -0.04 0.95 0.67 1prtD1 ALA 17 H -0.30 0.37 0.32 -0.55 8.40 8.25 1prtD1 ALA 17 HA -0.08 0.06 0.41 -0.75 4.34 3.97 1prtD1 ALA 17 HB3 -0.11 0.06 -0.11 -0.04 1.41 1.22 1prtD1 MET 18 H -0.04 0.36 0.25 -0.55 8.47 8.49 1prtD1 MET 18 HA -0.15 0.20 0.80 -0.75 4.52 4.62 1prtD1 MET 18 HB2 -0.04 -0.05 0.05 -0.04 2.15 2.07 1prtD1 MET 18 HB3 -0.06 0.06 0.09 -0.04 2.03 2.08 1prtD1 MET 18 HG2 -0.12 0.07 0.15 -0.04 2.63 2.69 1prtD1 MET 18 HG3 -0.09 -0.08 -0.34 -0.04 2.56 2.00 1prtD1 MET 18 HE3 -0.03 -0.01 -0.03 -0.04 2.10 2.00 1prtD1 LYS 19 H -0.06 0.60 0.28 -0.55 8.42 8.69 1prtD1 LYS 19 HA 0.01 0.10 0.59 -0.75 4.32 4.27 1prtD1 LYS 19 HB2 0.05 0.10 0.11 -0.04 1.87 2.09 1prtD1 LYS 19 HB3 0.07 0.05 -0.02 -0.04 1.79 1.85 1prtD1 LYS 19 HG2 -0.01 -0.13 -0.33 -0.04 1.46 0.95 1prtD1 LYS 19 HG3 0.01 0.01 -0.18 -0.04 1.46 1.25 1prtD1 LYS 19 HD2 0.38 -0.09 -0.07 -0.04 1.69 1.86 1prtD1 LYS 19 HD3 0.17 0.03 -0.08 -0.04 1.68 1.76 1prtD1 LYS 19 HE2 0.08 -0.06 0.03 -0.04 2.99 3.00 1prtD1 LYS 19 HE3 0.11 0.12 0.11 -0.04 2.99 3.29 1prtD1 PRO 20 HA 0.04 0.10 0.72 -0.51 4.44 4.79 1prtD1 PRO 20 HB2 0.05 0.11 -0.08 -0.04 2.28 2.32 1prtD1 PRO 20 HB3 0.03 0.07 0.16 -0.04 2.02 2.24 1prtD1 PRO 20 HG2 0.02 0.05 0.06 -0.04 2.03 2.12 1prtD1 PRO 20 HG3 0.02 0.03 0.09 -0.04 2.03 2.14 1prtD1 PRO 20 HD2 0.04 0.09 0.18 -0.04 3.68 3.95 1prtD1 PRO 20 HD3 0.02 0.11 0.26 -0.04 3.65 4.00 1prtD1 TYR 21 H 0.16 0.52 0.32 -0.55 8.29 8.74 1prtD1 TYR 21 HA 0.00 0.03 0.60 -0.75 4.56 4.43 1prtD1 TYR 21 HB2 0.00 -0.06 -0.28 -0.04 3.06 2.68 1prtD1 TYR 21 HB3 0.01 0.28 0.13 -0.04 2.98 3.35 1prtD1 TYR 21 HD2 0.01 -0.03 0.01 -0.04 7.15 7.10 1prtD1 TYR 21 HE2 0.02 0.02 -0.03 -0.04 6.85 6.82 1prtD1 GLU 22 H 0.31 0.18 0.15 -0.55 8.60 8.69 1prtD1 GLU 22 HA 0.03 0.07 0.28 -0.75 4.29 3.92 1prtD1 GLU 22 HB2 0.03 -0.11 0.16 -0.04 2.09 2.13 1prtD1 GLU 22 HB3 0.02 0.04 0.07 -0.04 1.99 2.07 1prtD1 GLU 22 HG2 0.07 0.01 0.06 -0.04 2.34 2.44 1prtD1 GLU 22 HG3 0.09 0.08 0.10 -0.04 2.34 2.57 1prtD1 VAL 23 H -0.43 0.01 -0.13 -0.55 8.24 7.14 1prtD1 VAL 23 HA -0.15 0.11 0.27 -0.75 4.13 3.60 1prtD1 VAL 23 HB -0.21 0.01 0.05 -0.04 2.12 1.93 1prtD1 VAL 23 HG13 -0.15 -0.00 0.02 -0.04 0.97 0.79 1prtD1 VAL 23 HG23 -0.90 -0.01 -0.10 -0.04 0.95 -0.10 1prtD1 THR 24 H -0.34 0.20 -0.34 -0.55 8.28 7.26 1prtD1 THR 24 HA -0.08 0.25 1.03 -0.75 4.39 4.83 1prtD1 THR 24 HB 0.03 -0.07 -0.08 -0.04 4.32 4.17 1prtD1 THR 24 HG23 0.00 -0.05 0.00 -0.04 1.22 1.13 1prtD1 PRO 25 HA 0.02 0.17 0.63 -0.51 4.44 4.76 1prtD1 PRO 25 HB2 0.01 -0.03 0.10 -0.04 2.28 2.32 1prtD1 PRO 25 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 1prtD1 PRO 25 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 1prtD1 PRO 25 HG3 -0.01 0.11 0.04 -0.04 2.03 2.13 1prtD1 PRO 25 HD2 -0.01 0.01 0.27 -0.04 3.68 3.91 1prtD1 PRO 25 HD3 -0.03 0.28 0.28 -0.04 3.65 4.14 1prtD1 THR 26 H 0.02 0.14 0.08 -0.55 8.28 7.97 1prtD1 THR 26 HA 0.03 0.12 0.42 -0.75 4.39 4.20 1prtD1 THR 26 HB 0.04 -0.04 0.08 -0.04 4.32 4.35 1prtD1 THR 26 HG23 0.02 0.01 0.04 -0.04 1.22 1.24 1prtD1 ARG 27 H 0.08 0.33 -0.92 -0.55 8.46 7.40 1prtD1 ARG 27 HA 0.06 0.16 0.91 -0.75 4.34 4.72 1prtD1 ARG 27 HB2 0.28 -0.03 -0.08 -0.04 1.90 2.02 1prtD1 ARG 27 HB3 0.11 -0.01 0.15 -0.04 1.80 2.01 1prtD1 ARG 27 HG2 0.07 0.26 -0.41 -0.04 1.67 1.56 1prtD1 ARG 27 HG3 0.12 -0.06 -0.29 -0.04 1.67 1.39 1prtD1 ARG 27 HD2 0.07 -0.03 -0.12 -0.04 3.22 3.10 1prtD1 ARG 27 HD3 0.08 -0.01 -0.07 -0.04 3.22 3.18 1prtD1 MET 28 H 0.02 0.45 0.45 -0.55 8.47 8.84 1prtD1 MET 28 HA 0.06 -0.08 0.79 -0.75 4.52 4.53 1prtD1 MET 28 HB2 -0.01 0.21 0.21 -0.04 2.15 2.52 1prtD1 MET 28 HB3 0.02 0.05 0.00 -0.04 2.03 2.06 1prtD1 MET 28 HG2 0.01 -0.04 -0.11 -0.04 2.63 2.44 1prtD1 MET 28 HG3 -0.03 -0.01 -0.19 -0.04 2.56 2.29 1prtD1 MET 28 HE3 -0.05 0.01 0.01 -0.04 2.10 2.02 1prtD1 LEU 29 H -0.06 0.78 0.31 -0.55 8.37 8.85 1prtD1 LEU 29 HA -0.21 0.30 1.02 -0.75 4.35 4.70 1prtD1 LEU 29 HB2 -0.13 -0.02 -0.12 -0.04 1.64 1.33 1prtD1 LEU 29 HB3 -0.24 -0.02 -0.01 -0.04 1.64 1.33 1prtD1 LEU 29 HG -0.06 0.11 -0.17 -0.04 1.64 1.48 1prtD1 LEU 29 HD13 -0.12 -0.02 -0.17 -0.04 0.93 0.58 1prtD1 LEU 29 HD23 -0.54 -0.07 -0.32 -0.04 0.89 -0.07 1prtD1 VAL 30 H -0.47 0.45 0.35 -0.55 8.24 8.02 1prtD1 VAL 30 HA -0.34 0.22 0.90 -0.75 4.13 4.15 1prtD1 VAL 30 HB -1.34 -0.04 0.08 -0.04 2.12 0.78 1prtD1 VAL 30 HG13 -0.42 0.01 -0.01 -0.04 0.97 0.51 1prtD1 VAL 30 HG23 -0.23 -0.02 -0.17 -0.04 0.95 0.50 1prtD1 CYS 31 H -0.50 0.50 0.14 -0.55 8.50 8.10 1prtD1 CYS 31 HA -0.73 0.15 0.92 -0.75 4.58 4.17 1prtD1 CYS 31 HB2 -1.35 -0.08 -0.17 -0.04 2.97 1.33 1prtD1 CYS 31 HB3 -1.31 0.24 0.16 -0.04 2.97 2.02 1prtD1 GLY 32 H -1.19 0.46 0.22 -0.55 8.43 7.37 1prtD1 GLY 32 HA2 -0.62 0.17 0.55 -0.51 4.01 3.59 1prtD1 GLY 32 HA3 -1.21 -0.04 0.33 -0.51 4.01 2.59 1prtD1 ILE 33 H -0.08 0.31 0.13 -0.55 8.25 8.06 1prtD1 ILE 33 HA 0.11 0.22 0.49 -0.75 4.18 4.25 1prtD1 ILE 33 HB 0.02 -0.13 0.05 -0.04 1.89 1.78 1prtD1 ILE 33 HG12 0.03 0.03 -0.61 -0.04 1.49 0.91 1prtD1 ILE 33 HG13 0.08 -0.03 -0.16 -0.04 1.21 1.06 1prtD1 ILE 33 HG23 0.12 0.02 -0.23 -0.04 0.93 0.81 1prtD1 ILE 33 HD13 0.18 0.00 -0.05 -0.04 0.88 0.97 1prtD1 ALA 34 H 0.27 0.70 0.23 -0.55 8.40 9.07 1prtD1 ALA 34 HA 0.14 0.26 0.85 -0.75 4.34 4.83 1prtD1 ALA 34 HB3 -0.02 -0.04 -0.10 -0.04 1.41 1.21 1prtD1 ALA 35 H 0.05 0.19 0.22 -0.55 8.40 8.32 1prtD1 ALA 35 HA 0.04 0.24 0.81 -0.75 4.34 4.67 1prtD1 ALA 35 HB3 0.07 0.03 -0.09 -0.04 1.41 1.39 1prtD1 LYS 36 H 0.00 0.61 0.24 -0.55 8.42 8.72 1prtD1 LYS 36 HA -0.00 0.40 0.80 -0.75 4.32 4.76 1prtD1 LYS 36 HB2 -0.02 -0.08 0.10 -0.04 1.87 1.83 1prtD1 LYS 36 HB3 -0.01 -0.08 0.14 -0.04 1.79 1.79 1prtD1 LYS 36 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.34 1prtD1 LYS 36 HG3 -0.01 0.09 0.13 -0.04 1.46 1.63 1prtD1 LYS 36 HD2 -0.03 0.07 0.08 -0.04 1.69 1.77 1prtD1 LYS 36 HD3 -0.02 -0.12 0.04 -0.04 1.68 1.54 1prtD1 LYS 36 HE2 -0.02 -0.11 0.01 -0.04 2.99 2.83 1prtD1 LYS 36 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1prtD1 LEU 37 H 0.00 0.41 0.34 -0.55 8.37 8.57 1prtD1 LEU 37 HA 0.02 0.09 0.47 -0.75 4.35 4.18 1prtD1 LEU 37 HB2 0.01 -0.02 0.13 -0.04 1.64 1.71 1prtD1 LEU 37 HB3 0.01 -0.07 0.11 -0.04 1.64 1.65 1prtD1 LEU 37 HG 0.02 0.01 0.04 -0.04 1.64 1.67 1prtD1 LEU 37 HD13 0.02 0.02 0.00 -0.04 0.93 0.93 1prtD1 LEU 37 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 1prtD1 GLY 38 H 0.01 0.12 0.10 -0.55 8.43 8.11 1prtD1 GLY 38 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 1prtD1 GLY 38 HA3 0.00 0.05 0.30 -0.51 4.01 3.85 1prtD1 ALA 39 H 0.00 0.54 -0.81 -0.55 8.40 7.58 1prtD1 ALA 39 HA -0.00 -0.07 0.41 -0.75 4.34 3.92 1prtD1 ALA 39 HB3 -0.01 0.03 -0.08 -0.04 1.41 1.32 1prtD1 ALA 40 H 0.01 0.03 0.21 -0.55 8.40 8.10 1prtD1 ALA 40 HA 0.02 0.16 0.59 -0.75 4.34 4.35 1prtD1 ALA 40 HB3 0.01 -0.01 0.15 -0.04 1.41 1.52 1prtD1 ALA 41 H 0.04 0.15 0.16 -0.55 8.40 8.20 1prtD1 ALA 41 HA 0.11 0.18 0.26 -0.75 4.34 4.13 1prtD1 ALA 41 HB3 0.05 0.01 0.08 -0.04 1.41 1.50 1prtD1 SER 42 H 0.04 -0.11 -0.52 -0.55 8.46 7.33 1prtD1 SER 42 HA 0.07 0.12 0.52 -0.75 4.49 4.44 1prtD1 SER 42 HB2 0.02 0.02 -0.04 -0.04 3.95 3.91 1prtD1 SER 42 HB3 0.03 -0.00 0.04 -0.04 3.93 3.95 1prtD1 SER 43 H 0.01 0.09 -0.12 -0.55 8.46 7.90 1prtD1 SER 43 HA -0.02 0.05 0.40 -0.75 4.49 4.16 1prtD1 SER 43 HB2 -0.01 -0.13 0.20 -0.04 3.95 3.97 1prtD1 SER 43 HB3 -0.02 0.14 0.06 -0.04 3.93 4.06 1prtD1 PRO 44 HA -0.29 0.20 0.46 -0.51 4.44 4.30 1prtD1 PRO 44 HB2 -0.08 -0.02 0.00 -0.04 2.28 2.14 1prtD1 PRO 44 HB3 -0.08 0.08 0.11 -0.04 2.02 2.09 1prtD1 PRO 44 HG2 -0.04 0.01 0.10 -0.04 2.03 2.06 1prtD1 PRO 44 HG3 -0.04 0.13 0.11 -0.04 2.03 2.19 1prtD1 PRO 44 HD2 -0.05 0.03 0.23 -0.04 3.68 3.86 1prtD1 PRO 44 HD3 -0.03 0.15 0.26 -0.04 3.65 3.98 1prtD1 ASP 45 H -0.09 0.08 -0.25 -0.55 8.40 7.58 1prtD1 ASP 45 HA -0.08 0.13 0.52 -0.75 4.63 4.45 1prtD1 ASP 45 HB2 -0.04 -0.01 0.01 -0.04 2.71 2.62 1prtD1 ASP 45 HB3 -0.04 -0.00 0.11 -0.04 2.70 2.73 1prtD1 ALA 46 H -0.18 0.44 -0.73 -0.55 8.40 7.38 1prtD1 ALA 46 HA 0.03 0.06 0.44 -0.75 4.34 4.11 1prtD1 ALA 46 HB3 0.09 0.09 -0.12 -0.04 1.41 1.42 1prtD1 HIS 47 H -0.30 0.19 -0.70 -0.55 8.41 7.06 1prtD1 HIS 47 HA 0.05 0.19 0.25 -0.75 4.63 4.37 1prtD1 HIS 47 HB2 0.05 -0.07 0.04 -0.04 3.26 3.23 1prtD1 HIS 47 HB3 0.04 0.12 0.12 -0.04 3.20 3.43 1prtD1 HIS 47 HD2 0.02 -0.03 0.07 -0.04 6.97 6.99 1prtD1 HIS 47 HE1 0.01 0.35 -0.03 -0.04 7.75 8.05 1prtD1 VAL 48 H 0.08 0.65 0.19 -0.55 8.24 8.62 1prtD1 VAL 48 HA 0.06 0.26 0.70 -0.75 4.13 4.39 1prtD1 VAL 48 HB 0.07 -0.15 0.10 -0.04 2.12 2.09 1prtD1 VAL 48 HG13 0.05 0.01 -0.13 -0.04 0.97 0.85 1prtD1 VAL 48 HG23 -0.02 0.04 0.00 -0.04 0.95 0.93 1prtD1 PRO 49 HA 0.10 0.18 0.76 -0.51 4.44 4.97 1prtD1 PRO 49 HB2 0.20 -0.03 -0.02 -0.04 2.28 2.39 1prtD1 PRO 49 HB3 0.24 0.05 0.10 -0.04 2.02 2.38 1prtD1 PRO 49 HG2 0.11 -0.04 0.29 -0.04 2.03 2.34 1prtD1 PRO 49 HG3 0.12 0.08 0.14 -0.04 2.03 2.33 1prtD1 PRO 49 HD2 0.09 0.10 0.43 -0.04 3.68 4.26 1prtD1 PRO 49 HD3 0.16 0.27 0.14 -0.04 3.65 4.18 1prtD1 PHE 50 H -0.29 0.15 0.04 -0.55 8.34 7.70 1prtD1 PHE 50 HA -0.02 0.30 0.94 -0.75 4.62 5.09 1prtD1 PHE 50 HB2 0.02 0.03 0.11 -0.04 3.15 3.27 1prtD1 PHE 50 HB3 -0.00 0.01 -0.19 -0.04 3.06 2.84 1prtD1 PHE 50 HD2 0.04 0.13 -0.21 -0.04 7.28 7.19 1prtD1 PHE 50 HE2 0.02 -0.02 -0.34 -0.04 7.38 7.01 1prtD1 PHE 50 HZ -0.05 0.02 -0.14 -0.04 7.32 7.11 1prtD1 CYS 51 H 0.20 0.50 0.22 -0.55 8.50 8.87 1prtD1 CYS 51 HA -0.33 0.28 0.68 -0.75 4.58 4.47 1prtD1 CYS 51 HB2 -0.05 -0.03 -0.29 -0.04 2.97 2.56 1prtD1 CYS 51 HB3 -0.16 -0.07 -0.01 -0.04 2.97 2.69 1prtD1 PHE 52 H -0.29 0.41 0.36 -0.55 8.34 8.28 1prtD1 PHE 52 HA -0.05 0.02 0.45 -0.75 4.62 4.28 1prtD1 PHE 52 HB2 -0.01 0.00 0.25 -0.04 3.15 3.35 1prtD1 PHE 52 HB3 0.02 0.16 0.26 -0.04 3.06 3.47 1prtD1 PHE 52 HD2 0.06 0.16 -0.25 -0.04 7.28 7.21 1prtD1 PHE 52 HE2 0.06 -0.04 -0.16 -0.04 7.38 7.20 1prtD1 PHE 52 HZ 0.02 0.01 -0.36 -0.04 7.32 6.95 1prtD1 GLY 53 H 0.12 0.11 0.18 -0.55 8.43 8.30 1prtD1 GLY 53 HA2 -0.10 0.27 0.78 -0.51 4.01 4.45 1prtD1 GLY 53 HA3 -0.02 -0.02 0.39 -0.51 4.01 3.85 1prtD1 LYS 54 H -0.01 0.45 0.36 -0.55 8.42 8.67 1prtD1 LYS 54 HA 0.08 0.07 0.60 -0.75 4.32 4.31 1prtD1 LYS 54 HB2 0.05 0.04 -0.05 -0.04 1.87 1.87 1prtD1 LYS 54 HB3 -0.00 0.01 0.00 -0.04 1.79 1.75 1prtD1 LYS 54 HG2 0.03 0.03 -0.36 -0.04 1.46 1.12 1prtD1 LYS 54 HG3 0.05 -0.04 0.03 -0.04 1.46 1.45 1prtD1 LYS 54 HD2 0.05 -0.09 0.00 -0.04 1.69 1.60 1prtD1 LYS 54 HD3 0.01 0.00 -0.07 -0.04 1.68 1.58 1prtD1 LYS 54 HE2 0.03 -0.00 0.08 -0.04 2.99 3.05 1prtD1 LYS 54 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1prtD1 ASP 55 H 0.04 0.17 0.11 -0.55 8.40 8.17 1prtD1 ASP 55 HA 0.04 0.18 0.83 -0.75 4.63 4.93 1prtD1 ASP 55 HB2 0.03 0.01 0.12 -0.04 2.71 2.83 1prtD1 ASP 55 HB3 0.03 0.03 0.20 -0.04 2.70 2.92 1prtD1 LEU 56 H 0.04 0.67 0.28 -0.55 8.37 8.81 1prtD1 LEU 56 HA 0.02 0.14 0.40 -0.75 4.35 4.15 1prtD1 LEU 56 HB2 0.03 0.01 -0.04 -0.04 1.64 1.59 1prtD1 LEU 56 HB3 0.02 -0.02 0.08 -0.04 1.64 1.68 1prtD1 LEU 56 HG 0.03 -0.00 -0.20 -0.04 1.64 1.43 1prtD1 LEU 56 HD13 0.02 0.05 -0.13 -0.04 0.93 0.84 1prtD1 LEU 56 HD23 0.01 -0.00 -0.21 -0.04 0.89 0.65 1prtD1 LYS 57 H 0.02 0.03 -0.44 -0.55 8.42 7.48 1prtD1 LYS 57 HA 0.02 0.20 0.77 -0.75 4.32 4.55 1prtD1 LYS 57 HB2 0.02 -0.03 0.01 -0.04 1.87 1.82 1prtD1 LYS 57 HB3 0.01 0.01 0.11 -0.04 1.79 1.88 1prtD1 LYS 57 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 1prtD1 LYS 57 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.38 1prtD1 LYS 57 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1prtD1 LYS 57 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1prtD1 LYS 57 HE2 0.02 -0.01 0.02 -0.04 2.99 2.99 1prtD1 LYS 57 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 1prtD1 ARG 58 H 0.02 0.35 -0.32 -0.55 8.46 7.96 1prtD1 ARG 58 HA 0.01 0.19 0.81 -0.75 4.34 4.61 1prtD1 ARG 58 HB2 0.01 -0.05 -0.04 -0.04 1.90 1.79 1prtD1 ARG 58 HB3 0.02 -0.03 0.13 -0.04 1.80 1.88 1prtD1 ARG 58 HG2 0.01 0.10 -0.30 -0.04 1.67 1.44 1prtD1 ARG 58 HG3 0.01 0.02 0.00 -0.04 1.67 1.66 1prtD1 ARG 58 HD2 0.01 -0.06 -0.05 -0.04 3.22 3.08 1prtD1 ARG 58 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 1prtD1 PRO 59 HA 0.01 0.06 0.46 -0.51 4.44 4.46 1prtD1 PRO 59 HB2 0.01 -0.01 -0.02 -0.04 2.28 2.22 1prtD1 PRO 59 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1prtD1 PRO 59 HG2 0.01 0.01 0.03 -0.04 2.03 2.05 1prtD1 PRO 59 HG3 0.01 0.08 -0.06 -0.04 2.03 2.02 1prtD1 PRO 59 HD2 0.01 0.07 0.15 -0.04 3.68 3.87 1prtD1 PRO 59 HD3 0.01 0.27 0.09 -0.04 3.65 3.98 1prtD1 GLY 60 H 0.02 0.23 0.22 -0.55 8.43 8.35 1prtD1 GLY 60 HA2 0.01 -0.01 0.24 -0.51 4.01 3.75 1prtD1 GLY 60 HA3 0.01 0.19 0.77 -0.51 4.01 4.48 1prtD1 SER 61 H 0.02 0.23 0.14 -0.55 8.46 8.30 1prtD1 SER 61 HA 0.04 0.16 0.88 -0.75 4.49 4.82 1prtD1 SER 61 HB2 0.03 -0.02 0.09 -0.04 3.95 4.01 1prtD1 SER 61 HB3 0.04 0.01 0.05 -0.04 3.93 3.98 1prtD1 SER 62 H 0.06 0.13 0.10 -0.55 8.46 8.21 1prtD1 SER 62 HA 0.01 0.20 0.56 -0.75 4.49 4.51 1prtD1 SER 62 HB2 0.00 0.08 0.17 -0.04 3.95 4.16 1prtD1 SER 62 HB3 0.06 0.10 0.15 -0.04 3.93 4.20 1prtD1 PRO 63 HA -0.01 0.12 0.47 -0.51 4.44 4.52 1prtD1 PRO 63 HB2 -0.06 0.04 0.08 -0.04 2.28 2.30 1prtD1 PRO 63 HB3 -0.03 0.06 0.11 -0.04 2.02 2.12 1prtD1 PRO 63 HG2 -0.03 0.08 0.10 -0.04 2.03 2.14 1prtD1 PRO 63 HG3 -0.01 0.09 0.08 -0.04 2.03 2.14 1prtD1 PRO 63 HD2 -0.04 0.10 0.24 -0.04 3.68 3.94 1prtD1 PRO 63 HD3 -0.01 0.17 0.25 -0.04 3.65 4.02 1prtD1 MET 64 H -0.10 0.16 -0.16 -0.55 8.47 7.83 1prtD1 MET 64 HA -0.12 0.10 0.37 -0.75 4.52 4.11 1prtD1 MET 64 HB2 -0.58 0.01 -0.01 -0.04 2.15 1.53 1prtD1 MET 64 HB3 -0.80 0.05 -0.05 -0.04 2.03 1.19 1prtD1 MET 64 HG2 -0.26 0.01 -0.04 -0.04 2.63 2.30 1prtD1 MET 64 HG3 -0.24 -0.04 0.02 -0.04 2.56 2.26 1prtD1 MET 64 HE3 -0.42 -0.03 -0.29 -0.04 2.10 1.32 1prtD1 GLU 65 H 0.08 0.06 -0.43 -0.55 8.60 7.76 1prtD1 GLU 65 HA 0.28 0.11 0.43 -0.75 4.29 4.35 1prtD1 GLU 65 HB2 0.10 0.03 0.13 -0.04 2.09 2.31 1prtD1 GLU 65 HB3 0.09 0.05 -0.05 -0.04 1.99 2.04 1prtD1 GLU 65 HG2 0.11 0.06 0.02 -0.04 2.34 2.48 1prtD1 GLU 65 HG3 0.28 -0.00 0.00 -0.04 2.34 2.59 1prtD1 VAL 66 H 0.05 0.45 -0.12 -0.55 8.24 8.08 1prtD1 VAL 66 HA 0.05 0.01 0.32 -0.75 4.13 3.76 1prtD1 VAL 66 HB 0.02 0.09 0.13 -0.04 2.12 2.31 1prtD1 VAL 66 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 1prtD1 VAL 66 HG23 0.03 0.06 -0.01 -0.04 0.95 0.99 1prtD1 MET 67 H 0.03 0.61 -0.21 -0.55 8.47 8.36 1prtD1 MET 67 HA 0.03 0.01 0.33 -0.75 4.52 4.14 1prtD1 MET 67 HB2 -0.00 0.04 0.08 -0.04 2.15 2.23 1prtD1 MET 67 HB3 0.01 0.02 0.10 -0.04 2.03 2.12 1prtD1 MET 67 HG2 0.03 -0.01 -0.31 -0.04 2.63 2.31 1prtD1 MET 67 HG3 0.02 -0.03 -0.01 -0.04 2.56 2.50 1prtD1 MET 67 HE3 0.01 -0.04 -0.14 -0.04 2.10 1.88 1prtD1 LEU 68 H 0.10 0.56 -0.18 -0.55 8.37 8.30 1prtD1 LEU 68 HA 0.14 -0.05 0.23 -0.75 4.35 3.91 1prtD1 LEU 68 HB2 0.27 0.09 0.13 -0.04 1.64 2.09 1prtD1 LEU 68 HB3 0.19 0.10 0.19 -0.04 1.64 2.07 1prtD1 LEU 68 HG 0.11 -0.01 -0.21 -0.04 1.64 1.49 1prtD1 LEU 68 HD13 0.23 -0.02 -0.06 -0.04 0.93 1.04 1prtD1 LEU 68 HD23 0.18 -0.00 -0.10 -0.04 0.89 0.93 1prtD1 ARG 69 H 0.12 0.65 -0.21 -0.55 8.46 8.47 1prtD1 ARG 69 HA 0.21 -0.02 0.36 -0.75 4.34 4.14 1prtD1 ARG 69 HB2 0.08 0.16 0.14 -0.04 1.90 2.24 1prtD1 ARG 69 HB3 0.07 -0.01 0.03 -0.04 1.80 1.85 1prtD1 ARG 69 HG2 0.07 -0.02 -0.00 -0.04 1.67 1.68 1prtD1 ARG 69 HG3 0.13 -0.03 0.04 -0.04 1.67 1.77 1prtD1 ARG 69 HD2 0.07 -0.03 -0.04 -0.04 3.22 3.17 1prtD1 ARG 69 HD3 0.09 0.13 -0.06 -0.04 3.22 3.33 1prtD1 ALA 70 H 0.07 0.54 -0.03 -0.55 8.40 8.43 1prtD1 ALA 70 HA 0.03 -0.03 0.29 -0.75 4.34 3.88 1prtD1 ALA 70 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 1prtD1 VAL 71 H 0.09 0.64 -0.14 -0.55 8.24 8.28 1prtD1 VAL 71 HA 0.06 0.02 0.39 -0.75 4.13 3.84 1prtD1 VAL 71 HB 0.07 0.05 0.00 -0.04 2.12 2.20 1prtD1 VAL 71 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.89 1prtD1 VAL 71 HG23 0.10 0.11 -0.14 -0.04 0.95 0.98 1prtD1 PHE 72 H 0.24 0.69 -0.13 -0.55 8.34 8.58 1prtD1 PHE 72 HA 0.05 0.05 0.40 -0.75 4.62 4.37 1prtD1 PHE 72 HB2 0.06 -0.04 0.05 -0.04 3.15 3.18 1prtD1 PHE 72 HB3 0.04 0.09 0.23 -0.04 3.06 3.38 1prtD1 PHE 72 HD2 0.03 0.06 -0.04 -0.04 7.28 7.29 1prtD1 PHE 72 HE2 0.02 0.02 -0.14 -0.04 7.38 7.23 1prtD1 PHE 72 HZ 0.01 0.00 -0.10 -0.04 7.32 7.19 1prtD1 MET 73 H 0.00 0.62 0.06 -0.55 8.47 8.60 1prtD1 MET 73 HA -0.42 -0.02 0.31 -0.75 4.52 3.65 1prtD1 MET 73 HB2 -0.04 0.09 0.14 -0.04 2.15 2.30 1prtD1 MET 73 HB3 -0.09 -0.05 -0.03 -0.04 2.03 1.83 1prtD1 MET 73 HG2 -0.08 0.06 0.06 -0.04 2.63 2.63 1prtD1 MET 73 HG3 -0.05 -0.07 -0.02 -0.04 2.56 2.38 1prtD1 MET 73 HE3 -0.35 -0.01 -0.03 -0.04 2.10 1.66 1prtD1 GLN 74 H -0.00 0.49 -0.24 -0.55 8.47 8.17 1prtD1 GLN 74 HA -0.03 0.07 0.47 -0.75 4.36 4.11 1prtD1 GLN 74 HB2 0.02 0.06 0.10 -0.04 2.15 2.29 1prtD1 GLN 74 HB3 0.00 -0.06 0.10 -0.04 2.02 2.02 1prtD1 GLN 74 HG2 -0.01 0.02 0.05 -0.04 2.40 2.41 1prtD1 GLN 74 HG3 0.00 -0.08 0.02 -0.04 2.39 2.29 1prtD1 GLN 74 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1prtD1 GLN 74 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.61 1prtD1 GLN 75 H 0.04 0.47 -0.49 -0.55 8.47 7.93 1prtD1 GLN 75 HA 0.10 0.07 0.37 -0.75 4.36 4.14 1prtD1 GLN 75 HB2 0.02 0.14 0.01 -0.04 2.15 2.27 1prtD1 GLN 75 HB3 0.04 -0.12 0.24 -0.04 2.02 2.13 1prtD1 GLN 75 HG2 -0.01 0.17 -0.09 -0.04 2.40 2.44 1prtD1 GLN 75 HG3 0.02 -0.12 -0.01 -0.04 2.39 2.23 1prtD1 GLN 75 HE21 0.10 -0.01 -0.01 -0.04 6.97 7.01 1prtD1 GLN 75 HE22 0.05 -0.09 0.01 -0.04 7.69 7.62 1prtD1 ARG 76 H 0.06 0.46 0.02 -0.55 8.46 8.45 1prtD1 ARG 76 HA 0.03 0.14 0.61 -0.75 4.34 4.37 1prtD1 ARG 76 HB2 0.05 -0.11 0.13 -0.04 1.90 1.93 1prtD1 ARG 76 HB3 0.03 0.02 0.01 -0.04 1.80 1.81 1prtD1 ARG 76 HG2 0.03 0.02 -0.11 -0.04 1.67 1.57 1prtD1 ARG 76 HG3 0.03 -0.09 -0.03 -0.04 1.67 1.53 1prtD1 ARG 76 HD2 0.02 0.00 0.05 -0.04 3.22 3.24 1prtD1 ARG 76 HD3 0.02 0.12 -0.03 -0.04 3.22 3.28 1prtD1 PRO 77 HA 0.02 0.37 0.59 -0.51 4.44 4.91 1prtD1 PRO 77 HB2 0.01 -0.11 0.03 -0.04 2.28 2.16 1prtD1 PRO 77 HB3 0.02 0.07 0.04 -0.04 2.02 2.10 1prtD1 PRO 77 HG2 0.01 -0.09 0.11 -0.04 2.03 2.02 1prtD1 PRO 77 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1prtD1 PRO 77 HD2 0.02 0.05 0.29 -0.04 3.68 3.99 1prtD1 PRO 77 HD3 0.02 0.28 0.24 -0.04 3.65 4.14 1prtD1 LEU 78 H -0.00 0.64 0.37 -0.55 8.37 8.82 1prtD1 LEU 78 HA 0.00 0.13 1.03 -0.75 4.35 4.76 1prtD1 LEU 78 HB2 -0.04 -0.04 -0.18 -0.04 1.64 1.34 1prtD1 LEU 78 HB3 -0.02 -0.07 -0.13 -0.04 1.64 1.37 1prtD1 LEU 78 HG 0.01 0.27 -0.29 -0.04 1.64 1.59 1prtD1 LEU 78 HD13 -0.02 -0.03 -0.21 -0.04 0.93 0.63 1prtD1 LEU 78 HD23 0.02 0.02 -0.31 -0.04 0.89 0.58 1prtD1 ARG 79 H 0.01 0.49 0.17 -0.55 8.46 8.57 1prtD1 ARG 79 HA -0.04 0.20 0.91 -0.75 4.34 4.65 1prtD1 ARG 79 HB2 0.01 -0.06 -0.05 -0.04 1.90 1.76 1prtD1 ARG 79 HB3 0.06 0.03 0.25 -0.04 1.80 2.10 1prtD1 ARG 79 HG2 0.03 -0.04 -0.09 -0.04 1.67 1.52 1prtD1 ARG 79 HG3 -0.05 0.01 0.01 -0.04 1.67 1.59 1prtD1 ARG 79 HD2 0.01 0.26 0.06 -0.04 3.22 3.51 1prtD1 ARG 79 HD3 0.03 -0.05 -0.06 -0.04 3.22 3.10 1prtD1 MET 80 H -0.08 0.70 0.29 -0.55 8.47 8.83 1prtD1 MET 80 HA 0.08 0.22 1.36 -0.75 4.52 5.42 1prtD1 MET 80 HB2 -0.13 -0.03 -0.12 -0.04 2.15 1.83 1prtD1 MET 80 HB3 -0.13 0.06 -0.01 -0.04 2.03 1.92 1prtD1 MET 80 HG2 -0.13 -0.03 -0.30 -0.04 2.63 2.13 1prtD1 MET 80 HG3 -0.11 0.01 -0.25 -0.04 2.56 2.17 1prtD1 MET 80 HE3 -0.98 0.01 -0.16 -0.04 2.10 0.93 1prtD1 PHE 81 H 0.29 0.71 0.32 -0.55 8.34 9.11 1prtD1 PHE 81 HA -0.03 0.31 0.82 -0.75 4.62 4.97 1prtD1 PHE 81 HB2 -0.04 -0.08 0.24 -0.04 3.15 3.23 1prtD1 PHE 81 HB3 -0.02 0.02 0.02 -0.04 3.06 3.04 1prtD1 PHE 81 HD2 -0.02 0.01 -0.16 -0.04 7.28 7.06 1prtD1 PHE 81 HE2 -0.02 0.00 -0.12 -0.04 7.38 7.20 1prtD1 PHE 81 HZ -0.01 -0.00 -0.09 -0.04 7.32 7.18 1prtD1 LEU 82 H -0.02 0.70 0.36 -0.55 8.37 8.87 1prtD1 LEU 82 HA 0.04 0.28 0.97 -0.75 4.35 4.88 1prtD1 LEU 82 HB2 -0.03 -0.07 0.03 -0.04 1.64 1.54 1prtD1 LEU 82 HB3 0.01 0.02 -0.07 -0.04 1.64 1.56 1prtD1 LEU 82 HG -0.06 -0.03 -0.41 -0.04 1.64 1.11 1prtD1 LEU 82 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.69 1prtD1 LEU 82 HD23 -0.05 0.03 -0.17 -0.04 0.89 0.65 1prtD1 GLY 83 H 0.04 0.68 0.22 -0.55 8.43 8.82 1prtD1 GLY 83 HA2 0.02 0.14 0.18 -0.51 4.01 3.84 1prtD1 GLY 83 HA3 0.00 0.21 0.90 -0.51 4.01 4.62 1prtD1 PRO 84 HA 0.00 0.17 0.22 -0.51 4.44 4.33 1prtD1 PRO 84 HB2 0.04 0.33 -0.05 -0.04 2.28 2.55 1prtD1 PRO 84 HB3 0.06 -0.13 -0.16 -0.04 2.02 1.75 1prtD1 PRO 84 HG2 0.04 0.02 -0.02 -0.04 2.03 2.04 1prtD1 PRO 84 HG3 0.05 0.03 0.03 -0.04 2.03 2.10 1prtD1 PRO 84 HD2 0.04 0.06 0.39 -0.04 3.68 4.13 1prtD1 PRO 84 HD3 0.05 0.07 0.01 -0.04 3.65 3.74 1prtD1 LYS 85 H 0.04 0.18 -0.34 -0.55 8.42 7.74 1prtD1 LYS 85 HA 0.04 0.15 0.42 -0.75 4.32 4.18 1prtD1 LYS 85 HB2 0.04 -0.02 -0.02 -0.04 1.87 1.84 1prtD1 LYS 85 HB3 0.05 0.05 -0.04 -0.04 1.79 1.81 1prtD1 LYS 85 HG2 0.04 0.06 0.01 -0.04 1.46 1.53 1prtD1 LYS 85 HG3 0.04 0.01 0.01 -0.04 1.46 1.47 1prtD1 LYS 85 HD2 0.06 0.01 -0.01 -0.04 1.69 1.70 1prtD1 LYS 85 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.64 1prtD1 LYS 85 HE2 0.10 -0.04 -0.03 -0.04 2.99 2.99 1prtD1 LYS 85 HE3 0.07 -0.03 -0.10 -0.04 2.99 2.89 1prtD1 GLN 86 H 0.05 0.27 0.20 -0.55 8.47 8.44 1prtD1 GLN 86 HA 0.05 0.27 0.87 -0.75 4.36 4.79 1prtD1 GLN 86 HB2 0.03 0.13 0.01 -0.04 2.15 2.29 1prtD1 GLN 86 HB3 0.04 -0.03 -0.06 -0.04 2.02 1.93 1prtD1 GLN 86 HG2 0.03 -0.02 -0.28 -0.04 2.40 2.09 1prtD1 GLN 86 HG3 0.02 -0.02 -0.48 -0.04 2.39 1.87 1prtD1 GLN 86 HE21 0.01 -0.00 -0.13 -0.04 6.97 6.81 1prtD1 GLN 86 HE22 0.02 -0.03 -0.25 -0.04 7.69 7.39 1prtD1 LEU 87 H 0.05 0.88 0.36 -0.55 8.37 9.11 1prtD1 LEU 87 HA 0.10 0.12 0.78 -0.75 4.35 4.59 1prtD1 LEU 87 HB2 0.02 0.05 -0.14 -0.04 1.64 1.52 1prtD1 LEU 87 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.59 1prtD1 LEU 87 HG 0.04 -0.09 -0.62 -0.04 1.64 0.93 1prtD1 LEU 87 HD13 -0.08 -0.00 -0.24 -0.04 0.93 0.57 1prtD1 LEU 87 HD23 0.11 0.02 -0.03 -0.04 0.89 0.95 1prtD1 THR 88 H 0.10 0.08 0.10 -0.55 8.28 8.02 1prtD1 THR 88 HA 0.07 0.39 0.86 -0.75 4.39 4.95 1prtD1 THR 88 HB 0.06 -0.08 0.00 -0.04 4.32 4.27 1prtD1 THR 88 HG23 0.02 -0.02 -0.34 -0.04 1.22 0.84 1prtD1 PHE 89 H 0.10 0.99 0.16 -0.55 8.34 9.04 1prtD1 PHE 89 HA -0.04 0.06 0.74 -0.75 4.62 4.62 1prtD1 PHE 89 HB2 -0.08 -0.02 -0.27 -0.04 3.15 2.74 1prtD1 PHE 89 HB3 -0.05 0.07 -0.17 -0.04 3.06 2.86 1prtD1 PHE 89 HD2 -0.08 -0.01 -0.13 -0.04 7.28 7.02 1prtD1 PHE 89 HE2 -0.10 0.02 -0.13 -0.04 7.38 7.13 1prtD1 PHE 89 HZ -0.12 0.03 -0.20 -0.04 7.32 6.99 1prtD1 GLU 90 H -0.35 0.14 0.05 -0.55 8.60 7.90 1prtD1 GLU 90 HA -0.34 0.02 0.31 -0.75 4.29 3.53 1prtD1 GLU 90 HB2 -1.13 0.11 -0.11 -0.04 2.09 0.92 1prtD1 GLU 90 HB3 -0.41 0.03 0.24 -0.04 1.99 1.80 1prtD1 GLU 90 HG2 -1.29 -0.00 -0.06 -0.04 2.34 0.95 1prtD1 GLU 90 HG3 -0.43 0.04 0.00 -0.04 2.34 1.90 1prtD1 GLY 91 H -0.11 0.04 -0.22 -0.55 8.43 7.59 1prtD1 GLY 91 HA2 -0.05 -0.03 0.25 -0.51 4.01 3.67 1prtD1 GLY 91 HA3 -0.08 0.10 0.34 -0.51 4.01 3.86 1prtD1 LYS 92 H -0.10 0.39 -0.69 -0.55 8.42 7.46 1prtD1 LYS 92 HA -0.01 0.15 0.81 -0.75 4.32 4.52 1prtD1 LYS 92 HB2 -0.02 0.09 0.05 -0.04 1.87 1.95 1prtD1 LYS 92 HB3 0.01 0.06 0.16 -0.04 1.79 1.98 1prtD1 LYS 92 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.35 1prtD1 LYS 92 HG3 -0.05 -0.02 -0.12 -0.04 1.46 1.23 1prtD1 LYS 92 HD2 -0.04 0.04 0.04 -0.04 1.69 1.70 1prtD1 LYS 92 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1prtD1 LYS 92 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 1prtD1 LYS 92 HE3 -0.05 -0.00 0.02 -0.04 2.99 2.92 1prtD1 PRO 93 HA 0.05 0.20 0.65 -0.51 4.44 4.83 1prtD1 PRO 93 HB2 0.03 0.03 -0.09 -0.04 2.28 2.21 1prtD1 PRO 93 HB3 0.03 -0.01 -0.00 -0.04 2.02 2.00 1prtD1 PRO 93 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 1prtD1 PRO 93 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 1prtD1 PRO 93 HD2 0.02 0.08 0.24 -0.04 3.68 3.98 1prtD1 PRO 93 HD3 0.02 0.11 0.14 -0.04 3.65 3.87 1prtD1 ALA 94 H 0.07 0.78 0.42 -0.55 8.40 9.12 1prtD1 ALA 94 HA 0.09 0.24 0.91 -0.75 4.34 4.83 1prtD1 ALA 94 HB3 0.11 -0.02 -0.44 -0.04 1.41 1.03 1prtD1 LEU 95 H 0.08 0.41 0.21 -0.55 8.37 8.53 1prtD1 LEU 95 HA 0.05 0.23 0.61 -0.75 4.35 4.49 1prtD1 LEU 95 HB2 0.07 0.00 0.10 -0.04 1.64 1.77 1prtD1 LEU 95 HB3 0.04 -0.06 -0.07 -0.04 1.64 1.51 1prtD1 LEU 95 HG 0.03 0.02 0.02 -0.04 1.64 1.68 1prtD1 LEU 95 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.82 1prtD1 LEU 95 HD23 -0.00 0.02 -0.10 -0.04 0.89 0.77 1prtD1 GLU 96 H 0.05 0.48 0.09 -0.55 8.60 8.67 1prtD1 GLU 96 HA 0.09 0.12 0.44 -0.75 4.29 4.19 1prtD1 GLU 96 HB2 0.05 -0.05 -0.08 -0.04 2.09 1.96 1prtD1 GLU 96 HB3 0.05 -0.04 0.01 -0.04 1.99 1.97 1prtD1 GLU 96 HG2 0.06 0.11 -0.29 -0.04 2.34 2.18 1prtD1 GLU 96 HG3 0.07 -0.04 0.01 -0.04 2.34 2.34 1prtD1 LEU 97 H 0.19 0.62 0.45 -0.55 8.37 9.08 1prtD1 LEU 97 HA 0.05 0.21 0.91 -0.75 4.35 4.77 1prtD1 LEU 97 HB2 0.31 0.03 0.14 -0.04 1.64 2.08 1prtD1 LEU 97 HB3 0.14 -0.07 0.06 -0.04 1.64 1.73 1prtD1 LEU 97 HG -0.25 -0.03 -0.09 -0.04 1.64 1.24 1prtD1 LEU 97 HD13 -0.03 -0.03 -0.19 -0.04 0.93 0.64 1prtD1 LEU 97 HD23 -0.05 -0.06 -0.01 -0.04 0.89 0.73 1prtD1 ILE 98 H 0.04 0.56 0.34 -0.55 8.25 8.64 1prtD1 ILE 98 HA -0.05 0.16 1.01 -0.75 4.18 4.55 1prtD1 ILE 98 HB -0.03 -0.06 0.12 -0.04 1.89 1.88 1prtD1 ILE 98 HG12 0.07 0.17 0.01 -0.04 1.49 1.69 1prtD1 ILE 98 HG13 0.01 -0.03 -0.09 -0.04 1.21 1.05 1prtD1 ILE 98 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 1prtD1 ILE 98 HD13 0.05 -0.01 -0.07 -0.04 0.88 0.81 1prtD1 ARG 99 H -0.01 0.30 0.24 -0.55 8.46 8.44 1prtD1 ARG 99 HA -0.13 0.06 0.59 -0.75 4.34 4.10 1prtD1 ARG 99 HB2 -0.23 0.18 -0.23 -0.04 1.90 1.58 1prtD1 ARG 99 HB3 -0.30 -0.05 -0.07 -0.04 1.80 1.34 1prtD1 ARG 99 HG2 -0.27 0.01 -0.22 -0.04 1.67 1.14 1prtD1 ARG 99 HG3 -0.22 0.01 0.06 -0.04 1.67 1.49 1prtD1 ARG 99 HD2 -0.52 0.01 -0.06 -0.04 3.22 2.60 1prtD1 ARG 99 HD3 -1.32 -0.02 -0.10 -0.04 3.22 1.75 1prtD1 MET 100 H -0.07 0.37 0.22 -0.55 8.47 8.44 1prtD1 MET 100 HA 0.07 0.31 0.81 -0.75 4.52 4.96 1prtD1 MET 100 HB2 -0.04 0.02 -0.01 -0.04 2.15 2.08 1prtD1 MET 100 HB3 -0.07 0.01 -0.17 -0.04 2.03 1.77 1prtD1 MET 100 HG2 -0.07 -0.07 -0.03 -0.04 2.63 2.42 1prtD1 MET 100 HG3 -0.03 0.01 -0.28 -0.04 2.56 2.22 1prtD1 MET 100 HE3 -0.07 0.01 -0.04 -0.04 2.10 1.97 1prtD1 VAL 101 H 0.05 0.64 0.31 -0.55 8.24 8.69 1prtD1 VAL 101 HA -0.00 0.07 0.74 -0.75 4.13 4.18 1prtD1 VAL 101 HB 0.06 0.01 0.08 -0.04 2.12 2.23 1prtD1 VAL 101 HG13 0.01 0.06 0.01 -0.04 0.97 1.01 1prtD1 VAL 101 HG23 -0.01 -0.02 -0.19 -0.04 0.95 0.68 1prtD1 GLU 102 H 0.01 0.09 0.10 -0.55 8.60 8.26 1prtD1 GLU 102 HA 0.01 0.11 0.53 -0.75 4.29 4.18 1prtD1 GLU 102 HB2 0.01 -0.06 0.09 -0.04 2.09 2.09 1prtD1 GLU 102 HB3 0.01 -0.05 0.04 -0.04 1.99 1.96 1prtD1 GLU 102 HG2 0.01 0.25 0.03 -0.04 2.34 2.60 1prtD1 GLU 102 HG3 0.02 0.09 0.07 -0.04 2.34 2.48 1prtD1 CYS 103 H 0.01 0.54 0.24 -0.55 8.50 8.74 1prtD1 CYS 103 HA 0.01 0.08 0.61 -0.75 4.58 4.52 1prtD1 CYS 103 HB2 0.01 0.10 -0.03 -0.04 2.97 3.00 1prtD1 CYS 103 HB3 0.00 -0.04 -0.07 -0.04 2.97 2.83 1prtD1 SER 104 H 0.01 0.00 0.14 -0.55 8.46 8.06 1prtD1 SER 104 HA 0.01 0.21 0.78 -0.75 4.49 4.74 1prtD1 SER 104 HB2 0.01 0.07 0.03 -0.04 3.95 4.02 1prtD1 SER 104 HB3 0.01 -0.15 0.16 -0.04 3.93 3.90 1prtD1 GLY 105 H 0.00 0.08 0.18 -0.55 8.43 8.15 1prtD1 GLY 105 HA2 0.00 0.23 0.52 -0.51 4.01 4.25 1prtD1 GLY 105 HA3 0.00 0.01 0.29 -0.51 4.01 3.81 1prtD1 LYS 106 H 0.00 0.17 0.12 -0.55 8.42 8.16 1prtD1 LYS 106 HA -0.00 0.51 0.31 -0.75 4.32 4.39 1prtD1 LYS 106 HB2 -0.00 0.09 0.10 -0.04 1.87 2.02 1prtD1 LYS 106 HB3 0.00 0.01 0.14 -0.04 1.79 1.89 1prtD1 LYS 106 HG2 0.00 -0.08 0.07 -0.04 1.46 1.41 1prtD1 LYS 106 HG3 -0.00 0.03 -0.19 -0.04 1.46 1.26 1prtD1 LYS 106 HD2 -0.00 0.05 -0.01 -0.04 1.69 1.69 1prtD1 LYS 106 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 1prtD1 LYS 106 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1prtD1 LYS 106 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 1prtD1 GLN 107 H 0.00 -0.01 -0.35 -0.55 8.47 7.57 1prtD1 GLN 107 HA 0.00 0.09 0.21 -0.75 4.36 3.90 1prtD1 GLN 107 HB2 0.00 -0.12 0.06 -0.04 2.15 2.05 1prtD1 GLN 107 HB3 0.00 0.07 -0.02 -0.04 2.02 2.03 1prtD1 GLN 107 HG2 0.00 -0.09 0.02 -0.04 2.40 2.28 1prtD1 GLN 107 HG3 0.00 0.04 -0.01 -0.04 2.39 2.38 1prtD1 GLN 107 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1prtD1 GLN 107 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1prtD1 ASP 108 H 0.00 -0.02 -0.08 -0.55 8.40 7.76 1prtD1 ASP 108 HA 0.01 0.17 0.57 -0.75 4.63 4.62 1prtD1 ASP 108 HB2 0.02 0.06 0.10 -0.04 2.71 2.84 1prtD1 ASP 108 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 1prtD1 CYS 109 H -0.00 0.30 -0.50 -0.55 8.50 7.74 1prtD1 CYS 109 HA -0.01 0.14 0.79 -0.75 4.58 4.74 1prtD1 CYS 109 HB2 -0.00 0.03 0.07 -0.04 2.97 3.03 1prtD1 CYS 109 HB3 -0.01 -0.03 0.05 -0.04 2.97 2.94 1prtD1 PRO 110 HA -0.01 0.10 0.45 -0.51 4.44 4.48 1prtD1 PRO 110 HB2 -0.01 -0.04 0.05 -0.04 2.28 2.24 1prtD1 PRO 110 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.00 1prtD1 PRO 110 HG2 -0.01 -0.03 -0.01 -0.04 2.03 1.94 1prtD1 PRO 110 HG3 -0.01 0.40 -0.05 -0.04 2.03 2.34 1prtD1 PRO 110 HD2 -0.02 0.04 0.02 -0.04 3.68 3.68 1prtD1 PRO 110 HD3 -0.01 0.22 -0.82 -0.04 3.65 2.99