============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 25 1.000 19.754 10.475 31.565 -99.200 -91.000 PHE 58 1.000 36.730 1.085 28.807 -99.200 -91.000 PHE 67 1.000 36.203 -3.989 29.280 -99.200 -91.000 TYR 72 0.840 24.394 11.035 19.742 -99.200 -91.000 TRP 104 1.040 31.841 -1.695 35.016 -99.200 -91.000 TRP6 104 1.020 33.200 -0.689 33.310 -99.200 -91.000 TYR 121 0.840 34.405 9.495 14.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pn0A1 LYS 4 HA 0.01 -0.08 0.17 -0.75 4.32 3.67 2pn0A1 LYS 4 HB2 0.01 -0.06 0.04 -0.04 1.87 1.81 2pn0A1 LYS 4 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 2pn0A1 LYS 4 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.36 2pn0A1 LYS 4 HG3 0.01 0.02 -0.30 -0.04 1.46 1.15 2pn0A1 LYS 4 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 2pn0A1 LYS 4 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.59 2pn0A1 LYS 4 HE2 0.00 -0.01 -0.10 -0.04 2.99 2.84 2pn0A1 LYS 4 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 2pn0A1 PRO 5 HA 0.01 -0.01 0.54 -0.51 4.44 4.46 2pn0A1 PRO 5 HB2 0.01 0.09 -0.01 -0.04 2.28 2.33 2pn0A1 PRO 5 HB3 0.01 -0.05 0.08 -0.04 2.02 2.02 2pn0A1 PRO 5 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 2pn0A1 PRO 5 HG3 0.01 -0.03 0.07 -0.04 2.03 2.04 2pn0A1 PRO 5 HD2 0.01 0.16 0.12 -0.04 3.68 3.93 2pn0A1 PRO 5 HD3 0.01 0.01 0.14 -0.04 3.65 3.77 2pn0A1 LYS 6 H 0.01 0.06 0.23 -0.55 8.42 8.17 2pn0A1 LYS 6 HA 0.01 0.07 0.47 -0.75 4.32 4.11 2pn0A1 LYS 6 HB2 0.01 -0.11 0.12 -0.04 1.87 1.84 2pn0A1 LYS 6 HB3 0.01 0.11 0.16 -0.04 1.79 2.03 2pn0A1 LYS 6 HG2 0.01 0.08 0.08 -0.04 1.46 1.59 2pn0A1 LYS 6 HG3 0.00 -0.11 0.17 -0.04 1.46 1.49 2pn0A1 LYS 6 HD2 0.00 -0.16 0.00 -0.04 1.69 1.50 2pn0A1 LYS 6 HD3 0.01 0.53 0.10 -0.04 1.68 2.27 2pn0A1 LYS 6 HE2 0.00 -0.09 0.04 -0.04 2.99 2.91 2pn0A1 LYS 6 HE3 0.00 -0.05 0.02 -0.04 2.99 2.92 2pn0A1 ILE 7 H 0.01 0.13 0.10 -0.55 8.25 7.94 2pn0A1 ILE 7 HA 0.01 0.22 0.62 -0.75 4.18 4.27 2pn0A1 ILE 7 HB 0.01 -0.01 0.12 -0.04 1.89 1.97 2pn0A1 ILE 7 HG12 0.01 0.06 0.01 -0.04 1.49 1.53 2pn0A1 ILE 7 HG13 0.01 -0.05 -0.07 -0.04 1.21 1.06 2pn0A1 ILE 7 HG23 0.02 0.06 0.01 -0.04 0.93 0.98 2pn0A1 ILE 7 HD13 0.02 -0.00 -0.16 -0.04 0.88 0.69 2pn0A1 ILE 9 HA 0.00 0.00 0.25 -0.75 4.18 3.68 2pn0A1 ILE 9 HB 0.02 0.04 -0.28 -0.04 1.89 1.62 2pn0A1 ILE 9 HG12 0.01 0.00 -0.58 -0.04 1.49 0.88 2pn0A1 ILE 9 HG13 0.01 0.00 -0.18 -0.04 1.21 1.00 2pn0A1 ILE 9 HG23 0.02 0.00 -0.06 -0.04 0.93 0.85 2pn0A1 ILE 9 HD13 0.02 0.00 -0.12 -0.04 0.88 0.75 2pn0A1 SER 10 H 0.00 0.05 0.13 -0.55 8.46 8.10 2pn0A1 SER 10 HA -0.01 0.52 0.66 -0.75 4.49 4.90 2pn0A1 SER 10 HB2 -0.02 -0.01 0.21 -0.04 3.95 4.09 2pn0A1 SER 10 HB3 -0.03 0.14 0.14 -0.04 3.93 4.14 2pn0A1 SER 11 H -0.00 0.30 0.21 -0.55 8.46 8.42 2pn0A1 SER 11 HA 0.01 0.00 0.39 -0.75 4.49 4.14 2pn0A1 SER 11 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 2pn0A1 SER 11 HB3 0.00 0.00 0.08 -0.04 3.93 3.98 2pn0A1 LEU 12 H 0.01 0.13 -0.07 -0.55 8.37 7.89 2pn0A1 LEU 12 HA 0.01 0.11 0.42 -0.75 4.35 4.14 2pn0A1 LEU 12 HB2 0.01 0.04 0.12 -0.04 1.64 1.77 2pn0A1 LEU 12 HB3 0.02 -0.06 0.09 -0.04 1.64 1.66 2pn0A1 LEU 12 HG 0.04 0.01 -0.16 -0.04 1.64 1.50 2pn0A1 LEU 12 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.92 2pn0A1 LEU 12 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 2pn0A1 ASP 13 H 0.04 0.07 -0.21 -0.55 8.40 7.75 2pn0A1 ASP 13 HA 0.17 0.04 0.55 -0.75 4.63 4.63 2pn0A1 ASP 13 HB2 0.05 0.01 0.11 -0.04 2.71 2.84 2pn0A1 ASP 13 HB3 0.10 0.07 0.05 -0.04 2.70 2.88 2pn0A1 ALA 14 H 0.04 0.55 -0.19 -0.55 8.40 8.25 2pn0A1 ALA 14 HA 0.04 0.07 0.38 -0.75 4.34 4.09 2pn0A1 ALA 14 HB3 0.02 0.05 0.02 -0.04 1.41 1.47 2pn0A1 GLU 15 H 0.03 0.50 -0.20 -0.55 8.60 8.39 2pn0A1 GLU 15 HA 0.02 0.07 0.38 -0.75 4.29 4.00 2pn0A1 GLU 15 HB2 0.01 0.07 0.11 -0.04 2.09 2.24 2pn0A1 GLU 15 HB3 0.01 0.06 0.18 -0.04 1.99 2.20 2pn0A1 GLU 15 HG2 -0.00 -0.05 -0.25 -0.04 2.34 2.00 2pn0A1 GLU 15 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 2pn0A1 ARG 16 H 0.03 0.61 0.02 -0.55 8.46 8.57 2pn0A1 ARG 16 HA -0.04 0.00 0.49 -0.75 4.34 4.04 2pn0A1 ARG 16 HB2 0.08 0.06 0.16 -0.04 1.90 2.16 2pn0A1 ARG 16 HB3 -0.28 0.00 0.00 -0.04 1.80 1.48 2pn0A1 ARG 16 HG2 -0.12 0.00 0.06 -0.04 1.67 1.57 2pn0A1 ARG 16 HG3 -0.04 0.00 0.09 -0.04 1.67 1.68 2pn0A1 ARG 16 HD2 -0.16 0.00 -0.01 -0.04 3.22 3.01 2pn0A1 ARG 16 HD3 -0.09 -0.02 -0.05 -0.04 3.22 3.02 2pn0A1 LEU 17 H 0.13 0.76 -0.10 -0.55 8.37 8.62 2pn0A1 LEU 17 HA 0.17 -0.00 0.49 -0.75 4.35 4.25 2pn0A1 LEU 17 HB2 0.09 0.16 0.11 -0.04 1.64 1.96 2pn0A1 LEU 17 HB3 0.09 -0.00 -0.02 -0.04 1.64 1.66 2pn0A1 LEU 17 HG 0.22 -0.02 0.07 -0.04 1.64 1.88 2pn0A1 LEU 17 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 2pn0A1 LEU 17 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 2pn0A1 GLU 18 H 0.05 0.54 -0.22 -0.55 8.60 8.42 2pn0A1 GLU 18 HA 0.05 0.00 0.41 -0.75 4.29 3.99 2pn0A1 GLU 18 HB2 0.03 0.00 0.10 -0.04 2.09 2.18 2pn0A1 GLU 18 HB3 0.03 0.00 0.18 -0.04 1.99 2.16 2pn0A1 GLU 18 HG2 0.02 0.00 -0.03 -0.04 2.34 2.29 2pn0A1 GLU 18 HG3 0.02 0.00 -0.24 -0.04 2.34 2.08 2pn0A1 ILE 19 H 0.02 0.53 -0.11 -0.55 8.25 8.14 2pn0A1 ILE 19 HA 0.02 0.03 0.41 -0.75 4.18 3.88 2pn0A1 ILE 19 HB -0.01 0.06 0.19 -0.04 1.89 2.08 2pn0A1 ILE 19 HG12 0.00 -0.02 0.03 -0.04 1.49 1.46 2pn0A1 ILE 19 HG13 0.01 0.10 0.09 -0.04 1.21 1.37 2pn0A1 ILE 19 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2pn0A1 ILE 19 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.77 2pn0A1 LEU 20 H 0.04 0.64 -0.10 -0.55 8.37 8.40 2pn0A1 LEU 20 HA 0.03 -0.00 0.46 -0.75 4.35 4.08 2pn0A1 LEU 20 HB2 0.07 -0.00 0.13 -0.04 1.64 1.80 2pn0A1 LEU 20 HB3 0.10 0.15 0.18 -0.04 1.64 2.02 2pn0A1 LEU 20 HG 0.05 0.03 -0.20 -0.04 1.64 1.48 2pn0A1 LEU 20 HD13 0.03 -0.02 0.06 -0.04 0.93 0.96 2pn0A1 LEU 20 HD23 0.11 -0.01 0.00 -0.04 0.89 0.95 2pn0A1 LEU 21 H 0.07 0.57 -0.21 -0.55 8.37 8.26 2pn0A1 LEU 21 HA 0.13 0.05 0.32 -0.75 4.35 4.09 2pn0A1 LEU 21 HB2 0.07 0.07 0.12 -0.04 1.64 1.86 2pn0A1 LEU 21 HB3 0.09 -0.02 -0.02 -0.04 1.64 1.64 2pn0A1 LEU 21 HG 0.11 0.08 0.04 -0.04 1.64 1.83 2pn0A1 LEU 21 HD13 0.09 -0.01 -0.10 -0.04 0.93 0.87 2pn0A1 LEU 21 HD23 0.28 -0.01 -0.04 -0.04 0.89 1.08 2pn0A1 GLU 22 H 0.04 0.49 -0.17 -0.55 8.60 8.41 2pn0A1 GLU 22 HA 0.03 0.00 0.50 -0.75 4.29 4.06 2pn0A1 GLU 22 HB2 0.02 0.08 0.18 -0.04 2.09 2.33 2pn0A1 GLU 22 HB3 0.02 0.00 -0.01 -0.04 1.99 1.96 2pn0A1 GLU 22 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 2pn0A1 GLU 22 HG3 0.03 0.13 0.06 -0.04 2.34 2.52 2pn0A1 THR 23 H 0.03 0.58 -0.19 -0.55 8.28 8.15 2pn0A1 THR 23 HA 0.02 0.03 0.46 -0.75 4.39 4.14 2pn0A1 THR 23 HB 0.02 0.09 0.18 -0.04 4.32 4.57 2pn0A1 THR 23 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.14 2pn0A1 LEU 24 H 0.05 0.52 -0.17 -0.55 8.37 8.23 2pn0A1 LEU 24 HA 0.04 0.09 0.66 -0.75 4.35 4.40 2pn0A1 LEU 24 HB2 0.11 0.12 0.15 -0.04 1.64 1.99 2pn0A1 LEU 24 HB3 0.11 -0.09 0.24 -0.04 1.64 1.87 2pn0A1 LEU 24 HG 0.04 0.07 0.04 -0.04 1.64 1.75 2pn0A1 LEU 24 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 2pn0A1 LEU 24 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 2pn0A1 SER 25 H 0.03 0.38 -0.62 -0.55 8.46 7.71 2pn0A1 SER 25 HA 0.03 0.00 0.19 -0.75 4.49 3.96 2pn0A1 SER 25 HB2 0.01 0.00 0.00 -0.04 3.95 3.92 2pn0A1 SER 25 HB3 0.02 0.00 0.15 -0.04 3.93 4.06 2pn0A1 GLN 26 H 0.03 0.09 -0.33 -0.55 8.47 7.71 2pn0A1 GLN 26 HA 0.01 0.00 0.58 -0.75 4.36 4.20 2pn0A1 GLN 26 HB2 0.02 -0.00 0.01 -0.04 2.15 2.13 2pn0A1 GLN 26 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 2pn0A1 GLN 26 HG2 0.01 0.00 -0.05 -0.04 2.40 2.32 2pn0A1 GLN 26 HG3 0.01 0.00 -0.01 -0.04 2.39 2.35 2pn0A1 GLN 26 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 2pn0A1 GLN 26 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 2pn0A1 ASN 27 H 0.06 0.72 -0.24 -0.55 8.53 8.52 2pn0A1 ASN 27 HA 0.06 0.10 0.77 -0.75 4.76 4.93 2pn0A1 ASN 27 HB2 0.16 0.11 0.22 -0.04 2.88 3.32 2pn0A1 ASN 27 HB3 0.16 -0.02 0.03 -0.04 2.79 2.92 2pn0A1 ASN 27 HD21 0.03 -0.00 -0.06 -0.04 7.03 6.97 2pn0A1 ASN 27 HD22 0.05 0.03 -0.03 -0.04 7.74 7.75 2pn0A1 ALA 28 H 0.02 0.24 0.11 -0.55 8.40 8.22 2pn0A1 ALA 28 HA -0.14 0.10 0.53 -0.75 4.34 4.09 2pn0A1 ALA 28 HB3 -0.04 0.00 0.12 -0.04 1.41 1.45 2pn0A1 PHE 29 H -0.25 0.37 0.10 -0.55 8.34 8.01 2pn0A1 PHE 29 HA -0.01 0.12 0.53 -0.75 4.62 4.51 2pn0A1 PHE 29 HB2 -0.01 0.13 0.11 -0.04 3.15 3.35 2pn0A1 PHE 29 HB3 -0.00 -0.06 0.01 -0.04 3.06 2.97 2pn0A1 PHE 29 HD2 -0.00 0.18 -0.10 -0.04 7.28 7.32 2pn0A1 PHE 29 HE2 0.00 0.03 -0.06 -0.04 7.38 7.31 2pn0A1 PHE 29 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 2pn0A1 PRO 30 HA -0.00 -0.00 0.38 -0.51 4.44 4.31 2pn0A1 PRO 30 HB2 0.05 0.02 0.02 -0.04 2.28 2.32 2pn0A1 PRO 30 HB3 0.03 0.04 0.14 -0.04 2.02 2.19 2pn0A1 PRO 30 HG2 0.10 0.06 0.12 -0.04 2.03 2.27 2pn0A1 PRO 30 HG3 0.05 0.04 0.13 -0.04 2.03 2.21 2pn0A1 PRO 30 HD2 0.20 0.12 0.24 -0.04 3.68 4.20 2pn0A1 PRO 30 HD3 0.09 0.15 0.22 -0.04 3.65 4.07 2pn0A1 GLY 31 H -0.03 0.12 0.20 -0.55 8.43 8.17 2pn0A1 GLY 31 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.81 2pn0A1 GLY 31 HA3 0.05 0.18 0.42 -0.51 4.01 4.15 2pn0A1 ARG 32 H -0.33 0.50 -0.20 -0.55 8.46 7.87 2pn0A1 ARG 32 HA -0.36 0.10 0.29 -0.75 4.34 3.61 2pn0A1 ARG 32 HB2 -1.89 0.08 0.12 -0.04 1.90 0.18 2pn0A1 ARG 32 HB3 -0.52 -0.05 0.13 -0.04 1.80 1.32 2pn0A1 ARG 32 HG2 -0.25 -0.05 -0.30 -0.04 1.67 1.03 2pn0A1 ARG 32 HG3 -0.40 -0.02 0.01 -0.04 1.67 1.22 2pn0A1 ARG 32 HD2 -0.49 0.16 0.12 -0.04 3.22 2.96 2pn0A1 ARG 32 HD3 -0.27 -0.05 -0.02 -0.04 3.22 2.84 2pn0A1 ASP 33 H -0.15 0.11 -0.10 -0.55 8.40 7.70 2pn0A1 ASP 33 HA -0.07 0.09 0.32 -0.75 4.63 4.22 2pn0A1 ASP 33 HB2 -0.05 -0.04 0.04 -0.04 2.71 2.61 2pn0A1 ASP 33 HB3 -0.04 0.06 0.00 -0.04 2.70 2.68 2pn0A1 ASP 34 H -0.04 0.07 -0.48 -0.55 8.40 7.41 2pn0A1 ASP 34 HA -0.00 0.07 0.34 -0.75 4.63 4.29 2pn0A1 ASP 34 HB2 0.01 0.14 0.10 -0.04 2.71 2.92 2pn0A1 ASP 34 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 2pn0A1 LEU 35 H 0.02 0.56 0.01 -0.55 8.37 8.41 2pn0A1 LEU 35 HA 0.05 0.10 0.49 -0.75 4.35 4.23 2pn0A1 LEU 35 HB2 0.12 0.06 0.08 -0.04 1.64 1.86 2pn0A1 LEU 35 HB3 0.12 0.03 0.14 -0.04 1.64 1.89 2pn0A1 LEU 35 HG 0.09 -0.07 -0.23 -0.04 1.64 1.39 2pn0A1 LEU 35 HD13 0.05 0.03 0.06 -0.04 0.93 1.03 2pn0A1 LEU 35 HD23 0.19 -0.01 -0.04 -0.04 0.89 0.99 2pn0A1 GLU 36 H 0.01 0.74 -0.05 -0.55 8.60 8.75 2pn0A1 GLU 36 HA 0.03 -0.02 0.40 -0.75 4.29 3.95 2pn0A1 GLU 36 HB2 -0.02 0.10 0.13 -0.04 2.09 2.26 2pn0A1 GLU 36 HB3 0.00 -0.04 -0.03 -0.04 1.99 1.88 2pn0A1 GLU 36 HG2 0.03 -0.06 0.00 -0.04 2.34 2.27 2pn0A1 GLU 36 HG3 0.00 0.12 0.04 -0.04 2.34 2.46 2pn0A1 ALA 37 H 0.00 0.46 -0.24 -0.55 8.40 8.08 2pn0A1 ALA 37 HA 0.01 -0.01 0.34 -0.75 4.34 3.92 2pn0A1 ALA 37 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 2pn0A1 GLU 38 H 0.02 0.52 -0.13 -0.55 8.60 8.46 2pn0A1 GLU 38 HA 0.01 0.04 0.42 -0.75 4.29 4.01 2pn0A1 GLU 38 HB2 0.02 0.02 0.13 -0.04 2.09 2.22 2pn0A1 GLU 38 HB3 0.03 0.09 0.21 -0.04 1.99 2.28 2pn0A1 GLU 38 HG2 0.02 -0.04 -0.22 -0.04 2.34 2.05 2pn0A1 GLU 38 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 2pn0A1 LEU 39 H 0.03 0.62 -0.14 -0.55 8.37 8.33 2pn0A1 LEU 39 HA 0.02 -0.00 0.45 -0.75 4.35 4.07 2pn0A1 LEU 39 HB2 0.03 0.10 0.13 -0.04 1.64 1.85 2pn0A1 LEU 39 HB3 0.03 -0.09 -0.03 -0.04 1.64 1.50 2pn0A1 LEU 39 HG 0.04 0.18 0.02 -0.04 1.64 1.84 2pn0A1 LEU 39 HD13 0.06 -0.04 -0.12 -0.04 0.93 0.78 2pn0A1 LEU 39 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 2pn0A1 ALA 40 H 0.02 0.59 -0.17 -0.55 8.40 8.29 2pn0A1 ALA 40 HA 0.01 -0.05 0.33 -0.75 4.34 3.88 2pn0A1 ALA 40 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2pn0A1 ARG 41 H 0.01 0.34 -0.35 -0.55 8.46 7.92 2pn0A1 ARG 41 HA 0.01 0.13 0.80 -0.75 4.34 4.52 2pn0A1 ARG 41 HB2 0.01 -0.06 0.13 -0.04 1.90 1.94 2pn0A1 ARG 41 HB3 0.01 -0.07 -0.01 -0.04 1.80 1.68 2pn0A1 ARG 41 HG2 0.01 0.26 0.09 -0.04 1.67 1.99 2pn0A1 ARG 41 HG3 0.01 -0.02 -0.20 -0.04 1.67 1.42 2pn0A1 ARG 41 HD2 0.01 -0.06 -0.07 -0.04 3.22 3.06 2pn0A1 ARG 41 HD3 0.01 -0.01 -0.11 -0.04 3.22 3.07 2pn0A1 ALA 42 H 0.01 0.24 -0.31 -0.55 8.40 7.79 2pn0A1 ALA 42 HA 0.01 -0.01 0.47 -0.75 4.34 4.06 2pn0A1 ALA 42 HB3 0.01 0.05 -0.01 -0.04 1.41 1.42 2pn0A1 GLU 43 H 0.01 0.61 0.21 -0.55 8.60 8.88 2pn0A1 GLU 43 HA 0.00 0.00 0.93 -0.75 4.29 4.47 2pn0A1 GLU 43 HB2 0.00 0.00 -0.03 -0.04 2.09 2.02 2pn0A1 GLU 43 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 2pn0A1 GLU 43 HG2 0.00 0.10 -0.00 -0.04 2.34 2.39 2pn0A1 GLU 43 HG3 0.00 -0.00 -0.09 -0.04 2.34 2.21 2pn0A1 VAL 44 H 0.00 0.19 0.08 -0.55 8.24 7.96 2pn0A1 VAL 44 HA 0.00 0.37 0.72 -0.75 4.13 4.47 2pn0A1 VAL 44 HB 0.00 -0.05 0.13 -0.04 2.12 2.16 2pn0A1 VAL 44 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.69 2pn0A1 VAL 44 HG23 0.01 0.04 -0.10 -0.04 0.95 0.86 2pn0A1 VAL 45 H -0.00 0.73 0.25 -0.55 8.24 8.66 2pn0A1 VAL 45 HA -0.00 0.17 0.91 -0.75 4.13 4.45 2pn0A1 VAL 45 HB -0.01 -0.12 0.04 -0.04 2.12 1.99 2pn0A1 VAL 45 HG13 -0.00 0.04 -0.31 -0.04 0.97 0.65 2pn0A1 VAL 45 HG23 -0.01 0.08 -0.29 -0.04 0.95 0.69 2pn0A1 ASP 46 H -0.01 0.15 0.14 -0.55 8.40 8.13 2pn0A1 ASP 46 HA -0.01 0.06 0.74 -0.75 4.63 4.66 2pn0A1 ASP 46 HB2 -0.01 0.09 0.16 -0.04 2.71 2.91 2pn0A1 ASP 46 HB3 -0.01 -0.03 0.12 -0.04 2.70 2.74 2pn0A1 PRO 47 HA -0.05 0.10 0.39 -0.51 4.44 4.36 2pn0A1 PRO 47 HB2 -0.07 0.06 0.05 -0.04 2.28 2.28 2pn0A1 PRO 47 HB3 -0.11 0.08 0.11 -0.04 2.02 2.06 2pn0A1 PRO 47 HG2 -0.04 0.08 0.13 -0.04 2.03 2.16 2pn0A1 PRO 47 HG3 -0.04 -0.07 0.17 -0.04 2.03 2.05 2pn0A1 PRO 47 HD2 -0.02 0.13 0.27 -0.04 3.68 4.01 2pn0A1 PRO 47 HD3 -0.02 0.02 0.35 -0.04 3.65 3.95 2pn0A1 GLU 48 H -0.03 -0.00 -0.42 -0.55 8.60 7.60 2pn0A1 GLU 48 HA -0.04 0.14 0.27 -0.75 4.29 3.91 2pn0A1 GLU 48 HB2 -0.02 -0.05 -0.01 -0.04 2.09 1.97 2pn0A1 GLU 48 HB3 -0.02 0.06 -0.01 -0.04 1.99 1.98 2pn0A1 GLU 48 HG2 -0.02 -0.07 0.02 -0.04 2.34 2.23 2pn0A1 GLU 48 HG3 -0.02 0.04 0.01 -0.04 2.34 2.33 2pn0A1 GLU 49 H -0.02 0.26 -0.22 -0.55 8.60 8.07 2pn0A1 GLU 49 HA -0.02 0.30 1.00 -0.75 4.29 4.83 2pn0A1 GLU 49 HB2 -0.01 -0.10 -0.04 -0.04 2.09 1.90 2pn0A1 GLU 49 HB3 -0.01 0.00 0.07 -0.04 1.99 2.01 2pn0A1 GLU 49 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 2pn0A1 GLU 49 HG3 -0.01 0.02 0.11 -0.04 2.34 2.43 2pn0A1 ILE 50 H -0.03 0.27 -0.34 -0.55 8.25 7.60 2pn0A1 ILE 50 HA -0.01 0.16 0.76 -0.75 4.18 4.33 2pn0A1 ILE 50 HB -0.04 0.06 0.08 -0.04 1.89 1.95 2pn0A1 ILE 50 HG12 -0.01 0.12 -0.10 -0.04 1.49 1.46 2pn0A1 ILE 50 HG13 -0.02 -0.06 -0.20 -0.04 1.21 0.89 2pn0A1 ILE 50 HG23 -0.02 0.05 -0.16 -0.04 0.93 0.76 2pn0A1 ILE 50 HD13 -0.03 -0.04 -0.22 -0.04 0.88 0.55 2pn0A1 PRO 51 HA -0.01 0.13 0.35 -0.51 4.44 4.39 2pn0A1 PRO 51 HB2 -0.01 -0.11 0.02 -0.04 2.28 2.13 2pn0A1 PRO 51 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2pn0A1 PRO 51 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 2pn0A1 PRO 51 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 2pn0A1 PRO 51 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 2pn0A1 PRO 51 HD3 -0.01 0.32 0.26 -0.04 3.65 4.18 2pn0A1 PRO 52 HA -0.00 0.11 0.42 -0.51 4.44 4.46 2pn0A1 PRO 52 HB2 -0.00 0.05 0.03 -0.04 2.28 2.32 2pn0A1 PRO 52 HB3 0.00 0.01 0.15 -0.04 2.02 2.14 2pn0A1 PRO 52 HG2 -0.01 0.01 0.08 -0.04 2.03 2.08 2pn0A1 PRO 52 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 2pn0A1 PRO 52 HD2 -0.01 0.06 0.24 -0.04 3.68 3.93 2pn0A1 PRO 52 HD3 -0.01 0.20 0.19 -0.04 3.65 3.99 2pn0A1 THR 53 H -0.01 0.04 -0.46 -0.55 8.28 7.30 2pn0A1 THR 53 HA -0.02 0.13 0.59 -0.75 4.39 4.33 2pn0A1 THR 53 HB -0.02 -0.09 0.15 -0.04 4.32 4.32 2pn0A1 THR 53 HG23 -0.01 0.00 0.00 -0.04 1.22 1.17 2pn0A1 VAL 54 H -0.01 0.43 -0.29 -0.55 8.24 7.82 2pn0A1 VAL 54 HA -0.01 0.20 0.82 -0.75 4.13 4.39 2pn0A1 VAL 54 HB -0.01 0.11 0.02 -0.04 2.12 2.20 2pn0A1 VAL 54 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.75 2pn0A1 VAL 54 HG23 -0.00 -0.03 -0.04 -0.04 0.95 0.84 2pn0A1 VAL 55 H -0.00 0.86 0.18 -0.55 8.24 8.73 2pn0A1 VAL 55 HA 0.00 0.01 0.45 -0.75 4.13 3.84 2pn0A1 VAL 55 HB 0.01 0.03 0.20 -0.04 2.12 2.33 2pn0A1 VAL 55 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.69 2pn0A1 VAL 55 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.73 2pn0A1 THR 56 H 0.03 0.18 0.13 -0.55 8.28 8.08 2pn0A1 THR 56 HA 0.00 0.19 0.75 -0.75 4.39 4.59 2pn0A1 THR 56 HB 0.01 -0.10 0.10 -0.04 4.32 4.28 2pn0A1 THR 56 HG23 -0.02 0.07 -0.18 -0.04 1.22 1.05 2pn0A1 ASN 58 HA -0.01 0.08 0.32 -0.75 4.76 4.41 2pn0A1 ASN 58 HB2 0.28 -0.09 0.03 -0.04 2.88 3.05 2pn0A1 ASN 58 HB3 -0.06 -0.03 0.13 -0.04 2.79 2.79 2pn0A1 ASN 58 HD21 0.27 -0.06 0.06 -0.04 7.03 7.25 2pn0A1 ASN 58 HD22 0.24 -0.03 0.05 -0.04 7.74 7.96 2pn0A1 SER 59 H 0.06 0.53 -0.37 -0.55 8.46 8.13 2pn0A1 SER 59 HA 0.09 0.03 0.66 -0.75 4.49 4.51 2pn0A1 SER 59 HB2 0.03 0.12 0.19 -0.04 3.95 4.24 2pn0A1 SER 59 HB3 0.02 0.03 -0.09 -0.04 3.93 3.85 2pn0A1 THR 60 H -0.02 0.81 0.42 -0.55 8.28 8.94 2pn0A1 THR 60 HA -0.01 0.19 0.93 -0.75 4.39 4.76 2pn0A1 THR 60 HB -0.03 -0.09 0.12 -0.04 4.32 4.28 2pn0A1 THR 60 HG23 -0.01 0.00 -0.27 -0.04 1.22 0.90 2pn0A1 VAL 61 H -0.02 0.94 0.28 -0.55 8.24 8.89 2pn0A1 VAL 61 HA -0.21 0.13 0.95 -0.75 4.13 4.25 2pn0A1 VAL 61 HB -0.16 0.11 0.15 -0.04 2.12 2.19 2pn0A1 VAL 61 HG13 -0.78 -0.03 -0.15 -0.04 0.97 -0.02 2pn0A1 VAL 61 HG23 -0.04 -0.00 -0.14 -0.04 0.95 0.73 2pn0A1 ARG 62 H -0.27 0.67 0.34 -0.55 8.46 8.66 2pn0A1 ARG 62 HA -0.16 0.30 0.88 -0.75 4.34 4.61 2pn0A1 ARG 62 HB2 -0.09 0.01 -0.04 -0.04 1.90 1.74 2pn0A1 ARG 62 HB3 -0.14 -0.14 0.17 -0.04 1.80 1.64 2pn0A1 ARG 62 HG2 -0.09 -0.08 -0.20 -0.04 1.67 1.26 2pn0A1 ARG 62 HG3 -0.07 0.08 0.03 -0.04 1.67 1.67 2pn0A1 ARG 62 HD2 -0.03 0.01 -0.08 -0.04 3.22 3.07 2pn0A1 ARG 62 HD3 -0.05 -0.03 -0.10 -0.04 3.22 3.00 2pn0A1 PHE 63 H -0.20 0.81 0.33 -0.55 8.34 8.73 2pn0A1 PHE 63 HA -0.19 0.27 1.08 -0.75 4.62 5.02 2pn0A1 PHE 63 HB2 -1.50 -0.04 -0.02 -0.04 3.15 1.55 2pn0A1 PHE 63 HB3 -0.46 -0.08 -0.17 -0.04 3.06 2.31 2pn0A1 PHE 63 HD2 -0.22 0.03 -0.37 -0.04 7.28 6.69 2pn0A1 PHE 63 HE2 0.13 0.08 -0.16 -0.04 7.38 7.40 2pn0A1 PHE 63 HZ 0.13 -0.00 -0.17 -0.04 7.32 7.24 2pn0A1 ARG 64 H -0.01 0.58 0.35 -0.55 8.46 8.83 2pn0A1 ARG 64 HA -0.02 0.00 1.03 -0.75 4.34 4.60 2pn0A1 ARG 64 HB2 -0.02 0.00 0.01 -0.04 1.90 1.84 2pn0A1 ARG 64 HB3 -0.01 0.00 0.07 -0.04 1.80 1.82 2pn0A1 ARG 64 HG2 0.01 0.05 -0.06 -0.04 1.67 1.62 2pn0A1 ARG 64 HG3 0.01 0.13 -0.13 -0.04 1.67 1.63 2pn0A1 ARG 64 HD2 -0.00 0.00 -0.04 -0.04 3.22 3.13 2pn0A1 ARG 64 HD3 0.00 0.00 0.03 -0.04 3.22 3.22 2pn0A1 VAL 65 H 0.06 0.68 0.18 -0.55 8.24 8.62 2pn0A1 VAL 65 HA -0.01 0.00 0.70 -0.75 4.13 4.07 2pn0A1 VAL 65 HB -0.01 0.00 0.08 -0.04 2.12 2.16 2pn0A1 VAL 65 HG13 0.21 0.01 -0.09 -0.04 0.97 1.06 2pn0A1 VAL 65 HG23 0.04 -0.02 0.08 -0.04 0.95 1.01 2pn0A1 GLU 66 H -0.04 0.78 0.41 -0.55 8.60 9.20 2pn0A1 GLU 66 HA -0.01 0.15 0.55 -0.75 4.29 4.22 2pn0A1 GLU 66 HB2 -0.02 0.03 0.07 -0.04 2.09 2.13 2pn0A1 GLU 66 HB3 -0.02 0.00 0.06 -0.04 1.99 1.99 2pn0A1 GLU 66 HG2 -0.05 0.07 0.09 -0.04 2.34 2.41 2pn0A1 GLU 66 HG3 -0.04 -0.12 0.15 -0.04 2.34 2.29 2pn0A1 SER 67 H -0.03 0.09 0.01 -0.55 8.46 7.98 2pn0A1 SER 67 HA -0.02 0.13 0.33 -0.75 4.49 4.18 2pn0A1 SER 67 HB2 -0.02 0.07 0.07 -0.04 3.95 4.03 2pn0A1 SER 67 HB3 -0.03 -0.00 0.13 -0.04 3.93 3.99 2pn0A1 SER 68 H -0.00 -0.07 -0.26 -0.55 8.46 7.58 2pn0A1 SER 68 HA 0.00 0.34 1.03 -0.75 4.49 5.10 2pn0A1 SER 68 HB2 0.01 0.07 0.09 -0.04 3.95 4.08 2pn0A1 SER 68 HB3 0.00 0.02 -0.10 -0.04 3.93 3.81 2pn0A1 ALA 69 H 0.01 0.32 -0.01 -0.55 8.40 8.17 2pn0A1 ALA 69 HA 0.01 0.07 0.33 -0.75 4.34 4.00 2pn0A1 ALA 69 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 2pn0A1 GLU 70 H 0.04 -0.12 -0.52 -0.55 8.60 7.45 2pn0A1 GLU 70 HA 0.06 0.14 0.67 -0.75 4.29 4.40 2pn0A1 GLU 70 HB2 0.09 0.10 0.07 -0.04 2.09 2.31 2pn0A1 GLU 70 HB3 0.05 0.04 0.05 -0.04 1.99 2.09 2pn0A1 GLU 70 HG2 0.11 -0.25 0.01 -0.04 2.34 2.16 2pn0A1 GLU 70 HG3 0.19 0.07 -0.21 -0.04 2.34 2.35 2pn0A1 GLU 71 H 0.09 0.22 0.21 -0.55 8.60 8.57 2pn0A1 GLU 71 HA 0.04 0.24 1.02 -0.75 4.29 4.85 2pn0A1 GLU 71 HB2 0.04 -0.04 0.08 -0.04 2.09 2.12 2pn0A1 GLU 71 HB3 -0.00 0.05 0.10 -0.04 1.99 2.09 2pn0A1 GLU 71 HG2 -0.00 -0.08 -0.04 -0.04 2.34 2.17 2pn0A1 GLU 71 HG3 0.02 0.11 -0.30 -0.04 2.34 2.14 2pn0A1 PHE 72 H -0.17 0.57 0.22 -0.55 8.34 8.41 2pn0A1 PHE 72 HA 0.09 0.16 0.43 -0.75 4.62 4.55 2pn0A1 PHE 72 HB2 0.11 0.07 0.09 -0.04 3.15 3.38 2pn0A1 PHE 72 HB3 0.08 0.05 -0.17 -0.04 3.06 2.98 2pn0A1 PHE 72 HD2 0.13 0.04 -0.23 -0.04 7.28 7.18 2pn0A1 PHE 72 HE2 -0.05 -0.03 -0.20 -0.04 7.38 7.06 2pn0A1 PHE 72 HZ -0.21 -0.02 -0.19 -0.04 7.32 6.86 2pn0A1 LEU 74 HA 0.16 0.13 0.33 -0.75 4.35 4.21 2pn0A1 LEU 74 HB2 0.45 -0.04 -0.04 -0.04 1.64 1.97 2pn0A1 LEU 74 HB3 0.14 -0.03 -0.25 -0.04 1.64 1.46 2pn0A1 LEU 74 HG 0.47 -0.05 -0.11 -0.04 1.64 1.91 2pn0A1 LEU 74 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.68 2pn0A1 LEU 74 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.79 2pn0A1 THR 75 H 0.05 0.54 0.35 -0.55 8.28 8.67 2pn0A1 THR 75 HA 0.02 0.31 1.07 -0.75 4.39 5.03 2pn0A1 THR 75 HB 0.00 -0.12 0.13 -0.04 4.32 4.29 2pn0A1 THR 75 HG23 -0.03 0.02 -0.32 -0.04 1.22 0.84 2pn0A1 LEU 76 H 0.00 0.57 0.25 -0.55 8.37 8.64 2pn0A1 LEU 76 HA -0.03 0.17 0.51 -0.75 4.35 4.24 2pn0A1 LEU 76 HB2 0.00 -0.01 0.01 -0.04 1.64 1.60 2pn0A1 LEU 76 HB3 -0.02 0.09 0.14 -0.04 1.64 1.81 2pn0A1 LEU 76 HG -0.11 -0.07 -0.39 -0.04 1.64 1.03 2pn0A1 LEU 76 HD13 -0.06 0.02 -0.13 -0.04 0.93 0.72 2pn0A1 LEU 76 HD23 -0.03 -0.00 -0.19 -0.04 0.89 0.62 2pn0A1 VAL 77 H -0.07 0.54 0.28 -0.55 8.24 8.44 2pn0A1 VAL 77 HA -0.09 0.27 1.00 -0.75 4.13 4.56 2pn0A1 VAL 77 HB 0.02 -0.06 -0.02 -0.04 2.12 2.02 2pn0A1 VAL 77 HG13 -0.01 0.06 -0.35 -0.04 0.97 0.63 2pn0A1 VAL 77 HG23 -0.02 0.00 -0.40 -0.04 0.95 0.49 2pn0A1 TYR 78 H 0.07 0.15 0.13 -0.55 8.29 8.09 2pn0A1 TYR 78 HA -0.03 0.12 0.71 -0.75 4.56 4.61 2pn0A1 TYR 78 HB2 -0.01 0.00 0.11 -0.04 3.06 3.12 2pn0A1 TYR 78 HB3 -0.01 -0.01 0.11 -0.04 2.98 3.03 2pn0A1 TYR 78 HD2 -0.00 0.02 0.05 -0.04 7.15 7.18 2pn0A1 TYR 78 HE2 0.02 0.01 -0.06 -0.04 6.85 6.78 2pn0A1 PRO 79 HA -0.01 0.06 0.42 -0.51 4.44 4.40 2pn0A1 PRO 79 HB2 0.01 0.04 0.07 -0.04 2.28 2.36 2pn0A1 PRO 79 HB3 -0.02 0.08 0.08 -0.04 2.02 2.12 2pn0A1 PRO 79 HG2 -0.00 0.10 0.08 -0.04 2.03 2.17 2pn0A1 PRO 79 HG3 -0.05 -0.00 0.10 -0.04 2.03 2.03 2pn0A1 PRO 79 HD2 0.16 0.11 0.21 -0.04 3.68 4.12 2pn0A1 PRO 79 HD3 0.07 0.12 0.24 -0.04 3.65 4.03 2pn0A1 LYS 80 H 0.06 0.06 -0.26 -0.55 8.42 7.73 2pn0A1 LYS 80 HA 0.01 0.08 0.28 -0.75 4.32 3.93 2pn0A1 LYS 80 HB2 0.01 0.05 0.06 -0.04 1.87 1.95 2pn0A1 LYS 80 HB3 0.00 -0.02 0.07 -0.04 1.79 1.80 2pn0A1 LYS 80 HG2 0.07 -0.15 -0.07 -0.04 1.46 1.28 2pn0A1 LYS 80 HG3 0.04 0.08 -0.19 -0.04 1.46 1.35 2pn0A1 LYS 80 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 2pn0A1 LYS 80 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.60 2pn0A1 LYS 80 HE2 -0.11 0.01 -0.00 -0.04 2.99 2.84 2pn0A1 LYS 80 HE3 -0.14 -0.06 0.00 -0.04 2.99 2.75 2pn0A1 ASP 81 H 0.04 0.41 -0.56 -0.55 8.40 7.74 2pn0A1 ASP 81 HA 0.01 0.25 0.72 -0.75 4.63 4.86 2pn0A1 ASP 81 HB2 0.05 -0.01 0.00 -0.04 2.71 2.71 2pn0A1 ASP 81 HB3 0.02 0.00 0.07 -0.04 2.70 2.75 2pn0A1 VAL 82 H 0.00 0.31 -0.09 -0.55 8.24 7.91 2pn0A1 VAL 82 HA -0.01 -0.00 0.54 -0.75 4.13 3.90 2pn0A1 VAL 82 HB -0.03 -0.03 0.01 -0.04 2.12 2.03 2pn0A1 VAL 82 HG13 -0.03 0.04 -0.03 -0.04 0.97 0.91 2pn0A1 VAL 82 HG23 -0.02 0.03 -0.10 -0.04 0.95 0.82 2pn0A1 ASP 83 H -0.01 0.03 0.20 -0.55 8.40 8.07 2pn0A1 ASP 83 HA -0.01 0.26 0.60 -0.75 4.63 4.72 2pn0A1 ASP 83 HB2 -0.00 -0.07 0.20 -0.04 2.71 2.79 2pn0A1 ASP 83 HB3 -0.00 0.20 -0.06 -0.04 2.70 2.79 2pn0A1 THR 84 H -0.01 0.20 0.13 -0.55 8.28 8.06 2pn0A1 THR 84 HA -0.01 0.21 0.67 -0.75 4.39 4.50 2pn0A1 THR 84 HB -0.01 0.05 0.17 -0.04 4.32 4.49 2pn0A1 THR 84 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.17 2pn0A1 SER 85 H -0.00 0.00 -0.31 -0.55 8.46 7.60 2pn0A1 SER 85 HA -0.00 0.18 0.38 -0.75 4.49 4.30 2pn0A1 SER 85 HB2 0.01 0.10 0.06 -0.04 3.95 4.08 2pn0A1 SER 85 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 2pn0A1 GLY 86 H -0.01 0.06 -0.12 -0.55 8.43 7.82 2pn0A1 GLY 86 HA2 -0.02 0.07 0.30 -0.51 4.01 3.84 2pn0A1 GLY 86 HA3 -0.01 0.20 0.69 -0.51 4.01 4.38 2pn0A1 GLU 87 H 0.01 -0.12 -0.11 -0.55 8.60 7.83 2pn0A1 GLU 87 HA 0.07 0.29 0.88 -0.75 4.29 4.78 2pn0A1 GLU 87 HB2 0.04 0.04 -0.07 -0.04 2.09 2.06 2pn0A1 GLU 87 HB3 0.03 -0.06 -0.03 -0.04 1.99 1.89 2pn0A1 GLU 87 HG2 0.11 0.10 0.15 -0.04 2.34 2.66 2pn0A1 GLU 87 HG3 0.06 -0.01 0.01 -0.04 2.34 2.37 2pn0A1 LYS 88 H 0.00 -0.11 0.09 -0.55 8.42 7.84 2pn0A1 LYS 88 HA 0.01 0.30 1.06 -0.75 4.32 4.94 2pn0A1 LYS 88 HB2 -0.01 -0.15 0.03 -0.04 1.87 1.69 2pn0A1 LYS 88 HB3 -0.01 0.12 0.02 -0.04 1.79 1.89 2pn0A1 LYS 88 HG2 0.00 -0.23 0.03 -0.04 1.46 1.22 2pn0A1 LYS 88 HG3 -0.00 0.02 0.11 -0.04 1.46 1.55 2pn0A1 LYS 88 HD2 -0.00 0.10 -0.03 -0.04 1.69 1.72 2pn0A1 LYS 88 HD3 0.00 -0.01 -0.12 -0.04 1.68 1.51 2pn0A1 LYS 88 HE2 -0.00 -0.09 -0.01 -0.04 2.99 2.85 2pn0A1 LYS 88 HE3 -0.00 0.13 0.00 -0.04 2.99 3.08 2pn0A1 ILE 89 H -0.02 0.74 0.22 -0.55 8.25 8.64 2pn0A1 ILE 89 HA -0.06 0.07 0.74 -0.75 4.18 4.17 2pn0A1 ILE 89 HB -0.06 0.09 -0.33 -0.04 1.89 1.54 2pn0A1 ILE 89 HG12 -0.11 0.03 -0.13 -0.04 1.49 1.24 2pn0A1 ILE 89 HG13 -0.12 -0.04 0.07 -0.04 1.21 1.08 2pn0A1 ILE 89 HG23 -0.01 0.01 -0.26 -0.04 0.93 0.62 2pn0A1 ILE 89 HD13 -0.24 0.05 -0.07 -0.04 0.88 0.57 2pn0A1 SER 90 H -0.07 0.13 0.09 -0.55 8.46 8.06 2pn0A1 SER 90 HA -0.08 0.30 0.46 -0.75 4.49 4.42 2pn0A1 SER 90 HB2 -0.07 0.08 0.05 -0.04 3.95 3.97 2pn0A1 SER 90 HB3 -0.10 -0.01 0.07 -0.04 3.93 3.86 2pn0A1 ILE 91 H -0.13 0.53 0.24 -0.55 8.25 8.34 2pn0A1 ILE 91 HA -0.10 0.17 0.20 -0.75 4.18 3.70 2pn0A1 ILE 91 HB -0.20 0.06 -0.01 -0.04 1.89 1.70 2pn0A1 ILE 91 HG12 -0.09 -0.05 -0.05 -0.04 1.49 1.26 2pn0A1 ILE 91 HG13 -0.06 -0.00 -0.08 -0.04 1.21 1.03 2pn0A1 ILE 91 HG23 -0.13 -0.01 -0.01 -0.04 0.93 0.74 2pn0A1 ILE 91 HD13 -0.05 0.04 -0.01 -0.04 0.88 0.81 2pn0A1 LEU 92 H -0.17 -0.03 -0.40 -0.55 8.37 7.22 2pn0A1 LEU 92 HA -0.57 0.17 0.51 -0.75 4.35 3.71 2pn0A1 LEU 92 HB2 -0.27 -0.02 -0.04 -0.04 1.64 1.26 2pn0A1 LEU 92 HB3 -0.69 0.02 0.06 -0.04 1.64 0.99 2pn0A1 LEU 92 HG -0.21 -0.10 -0.01 -0.04 1.64 1.29 2pn0A1 LEU 92 HD13 -0.20 0.01 0.00 -0.04 0.93 0.69 2pn0A1 LEU 92 HD23 -0.56 0.02 -0.13 -0.04 0.89 0.19 2pn0A1 ALA 93 H -0.13 0.38 -0.36 -0.55 8.40 7.74 2pn0A1 ALA 93 HA -0.08 0.14 0.46 -0.75 4.34 4.10 2pn0A1 ALA 93 HB3 -0.11 0.01 0.07 -0.04 1.41 1.35 2pn0A1 PRO 94 HA -0.02 0.03 0.47 -0.51 4.44 4.41 2pn0A1 PRO 94 HB2 -0.11 0.03 0.05 -0.04 2.28 2.21 2pn0A1 PRO 94 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 2pn0A1 PRO 94 HG2 -0.03 0.04 0.11 -0.04 2.03 2.11 2pn0A1 PRO 94 HG3 0.00 0.05 0.12 -0.04 2.03 2.17 2pn0A1 PRO 94 HD2 -0.06 0.07 0.23 -0.04 3.68 3.88 2pn0A1 PRO 94 HD3 -0.01 0.21 0.24 -0.04 3.65 4.04 2pn0A1 VAL 95 H -0.05 0.14 0.09 -0.55 8.24 7.87 2pn0A1 VAL 95 HA -0.06 0.03 0.33 -0.75 4.13 3.68 2pn0A1 VAL 95 HB -0.48 0.19 0.21 -0.04 2.12 2.00 2pn0A1 VAL 95 HG13 -0.46 0.01 -0.21 -0.04 0.97 0.27 2pn0A1 VAL 95 HG23 -0.55 -0.01 -0.18 -0.04 0.95 0.17 2pn0A1 GLY 96 H -0.15 0.49 -0.50 -0.55 8.43 7.72 2pn0A1 GLY 96 HA2 -0.05 -0.01 0.21 -0.51 4.01 3.64 2pn0A1 GLY 96 HA3 -0.09 0.28 0.12 -0.51 4.01 3.81 2pn0A1 SER 97 H -0.04 0.61 -0.24 -0.55 8.46 8.24 2pn0A1 SER 97 HA -0.00 0.10 0.42 -0.75 4.49 4.25 2pn0A1 SER 97 HB2 0.11 -0.08 -0.01 -0.04 3.95 3.92 2pn0A1 SER 97 HB3 0.05 0.14 -0.04 -0.04 3.93 4.03 2pn0A1 ALA 98 H 0.01 0.15 -0.56 -0.55 8.40 7.45 2pn0A1 ALA 98 HA 0.04 0.14 0.67 -0.75 4.34 4.44 2pn0A1 ALA 98 HB3 0.05 -0.01 0.03 -0.04 1.41 1.44 2pn0A1 LEU 99 H 0.02 0.41 -0.22 -0.55 8.37 8.04 2pn0A1 LEU 99 HA 0.09 0.03 0.34 -0.75 4.35 4.06 2pn0A1 LEU 99 HB2 0.04 0.10 0.03 -0.04 1.64 1.77 2pn0A1 LEU 99 HB3 0.08 -0.07 -0.09 -0.04 1.64 1.52 2pn0A1 LEU 99 HG 0.07 0.16 -0.20 -0.04 1.64 1.63 2pn0A1 LEU 99 HD13 0.14 -0.01 -0.18 -0.04 0.93 0.84 2pn0A1 LEU 99 HD23 0.32 -0.02 -0.15 -0.04 0.89 1.00 2pn0A1 LEU 100 H 0.01 0.19 -0.26 -0.55 8.37 7.76 2pn0A1 LEU 100 HA 0.00 -0.00 0.26 -0.75 4.35 3.86 2pn0A1 LEU 100 HB2 -0.02 -0.02 0.04 -0.04 1.64 1.60 2pn0A1 LEU 100 HB3 0.01 0.08 0.04 -0.04 1.64 1.73 2pn0A1 LEU 100 HG 0.01 0.06 -0.15 -0.04 1.64 1.52 2pn0A1 LEU 100 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 2pn0A1 LEU 100 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 2pn0A1 GLY 101 H 0.01 0.61 0.34 -0.55 8.43 8.84 2pn0A1 GLY 101 HA2 0.01 -0.05 0.42 -0.51 4.01 3.87 2pn0A1 GLY 101 HA3 0.02 0.06 0.45 -0.51 4.01 4.02 2pn0A1 LEU 102 H 0.03 0.48 -0.39 -0.55 8.37 7.95 2pn0A1 LEU 102 HA 0.03 0.06 0.52 -0.75 4.35 4.20 2pn0A1 LEU 102 HB2 0.05 0.06 0.08 -0.04 1.64 1.79 2pn0A1 LEU 102 HB3 0.05 -0.10 0.10 -0.04 1.64 1.65 2pn0A1 LEU 102 HG 0.06 0.29 -0.01 -0.04 1.64 1.94 2pn0A1 LEU 102 HD13 0.12 -0.05 -0.08 -0.04 0.93 0.87 2pn0A1 LEU 102 HD23 0.05 -0.03 -0.03 -0.04 0.89 0.84 2pn0A1 ALA 103 H 0.01 0.14 0.20 -0.55 8.40 8.21 2pn0A1 ALA 103 HA -0.01 0.26 1.01 -0.75 4.34 4.85 2pn0A1 ALA 103 HB3 -0.00 0.00 -0.01 -0.04 1.41 1.36 2pn0A1 GLN 104 H -0.03 0.61 0.25 -0.55 8.47 8.75 2pn0A1 GLN 104 HA -0.06 -0.02 0.37 -0.75 4.36 3.90 2pn0A1 GLN 104 HB2 -0.04 0.00 0.15 -0.04 2.15 2.22 2pn0A1 GLN 104 HB3 -0.03 -0.05 0.09 -0.04 2.02 2.00 2pn0A1 GLN 104 HG2 -0.06 -0.02 -0.40 -0.04 2.40 1.88 2pn0A1 GLN 104 HG3 -0.04 -0.06 -0.04 -0.04 2.39 2.21 2pn0A1 GLN 104 HE21 -0.02 -0.10 0.00 -0.04 6.97 6.81 2pn0A1 GLN 104 HE22 -0.04 0.35 0.07 -0.04 7.69 8.03 2pn0A1 GLY 105 H -0.04 0.66 0.31 -0.55 8.43 8.81 2pn0A1 GLY 105 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.87 2pn0A1 GLY 105 HA3 -0.01 0.11 0.70 -0.51 4.01 4.30 2pn0A1 ASP 106 H 0.00 0.52 -0.12 -0.55 8.40 8.25 2pn0A1 ASP 106 HA 0.02 0.03 0.43 -0.75 4.63 4.36 2pn0A1 ASP 106 HB2 0.03 0.08 0.18 -0.04 2.71 2.96 2pn0A1 ASP 106 HB3 0.05 0.03 0.04 -0.04 2.70 2.78 2pn0A1 GLU 107 H 0.04 0.15 0.26 -0.55 8.60 8.50 2pn0A1 GLU 107 HA 0.07 0.28 1.17 -0.75 4.29 5.05 2pn0A1 GLU 107 HB2 0.02 -0.05 0.14 -0.04 2.09 2.16 2pn0A1 GLU 107 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 2pn0A1 GLU 107 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 2pn0A1 GLU 107 HG3 0.02 0.12 -0.20 -0.04 2.34 2.24 2pn0A1 ILE 108 H 0.08 0.49 0.34 -0.55 8.25 8.61 2pn0A1 ILE 108 HA 0.08 0.17 0.70 -0.75 4.18 4.38 2pn0A1 ILE 108 HB 0.21 -0.03 0.10 -0.04 1.89 2.14 2pn0A1 ILE 108 HG12 0.29 -0.01 -0.16 -0.04 1.49 1.57 2pn0A1 ILE 108 HG13 0.29 -0.05 -0.25 -0.04 1.21 1.15 2pn0A1 ILE 108 HG23 0.13 0.01 -0.16 -0.04 0.93 0.88 2pn0A1 ILE 108 HD13 0.36 0.01 -0.17 -0.04 0.88 1.05 2pn0A1 GLU 109 H 0.12 0.29 0.22 -0.55 8.60 8.68 2pn0A1 GLU 109 HA -0.24 0.30 0.97 -0.75 4.29 4.57 2pn0A1 GLU 109 HB2 -0.10 0.00 -0.10 -0.04 2.09 1.85 2pn0A1 GLU 109 HB3 -0.06 -0.04 -0.20 -0.04 1.99 1.65 2pn0A1 GLU 109 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 2pn0A1 GLU 109 HG3 0.03 0.01 -0.22 -0.04 2.34 2.12 2pn0A1 TRP 110 H -0.37 0.53 0.34 -0.55 7.97 7.92 2pn0A1 TRP 110 HA -0.01 0.13 0.59 -0.75 4.62 4.58 2pn0A1 TRP 110 HB2 -0.02 0.02 0.15 -0.04 3.23 3.34 2pn0A1 TRP 110 HB3 -0.02 0.05 -0.11 -0.04 3.23 3.11 2pn0A1 TRP 110 HD1 -0.05 0.23 -0.17 -0.04 7.22 7.19 2pn0A1 TRP 110 HE1 -0.13 0.00 -0.08 -0.04 10.20 9.95 2pn0A1 TRP 110 HE3 -0.04 -0.01 -0.33 -0.04 7.59 7.17 2pn0A1 TRP 110 HZ2 -0.20 0.01 -0.12 -0.04 7.44 7.08 2pn0A1 TRP 110 HZ3 -0.28 0.02 -0.21 -0.04 7.13 6.62 2pn0A1 TRP 110 HH2 -0.48 0.03 -0.18 -0.04 7.19 6.52 2pn0A1 PRO 111 HA 0.06 0.14 0.45 -0.51 4.44 4.58 2pn0A1 PRO 111 HB2 0.11 -0.00 -0.03 -0.04 2.28 2.32 2pn0A1 PRO 111 HB3 0.06 0.06 0.05 -0.04 2.02 2.16 2pn0A1 PRO 111 HG2 0.08 0.03 0.06 -0.04 2.03 2.17 2pn0A1 PRO 111 HG3 0.09 0.04 0.07 -0.04 2.03 2.18 2pn0A1 PRO 111 HD2 0.25 0.11 0.16 -0.04 3.68 4.15 2pn0A1 PRO 111 HD3 0.22 0.11 0.22 -0.04 3.65 4.16 2pn0A1 LYS 112 H 0.00 0.56 -0.00 -0.55 8.42 8.43 2pn0A1 LYS 112 HA 0.01 0.15 0.71 -0.75 4.32 4.43 2pn0A1 LYS 112 HB2 -0.02 0.01 -0.45 -0.04 1.87 1.36 2pn0A1 LYS 112 HB3 -0.02 0.16 -0.19 -0.04 1.79 1.69 2pn0A1 LYS 112 HG2 -0.08 0.01 -0.14 -0.04 1.46 1.21 2pn0A1 LYS 112 HG3 -0.09 -0.21 -0.71 -0.04 1.46 0.40 2pn0A1 LYS 112 HD2 -0.07 -0.09 -0.10 -0.04 1.69 1.39 2pn0A1 LYS 112 HD3 -0.06 0.03 -0.21 -0.04 1.68 1.41 2pn0A1 LYS 112 HE2 -0.03 0.27 -0.02 -0.04 2.99 3.17 2pn0A1 LYS 112 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 2pn0A1 PRO 113 HA 0.02 -0.03 0.48 -0.51 4.44 4.40 2pn0A1 PRO 113 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 2pn0A1 PRO 113 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2pn0A1 PRO 113 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 2pn0A1 PRO 113 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 2pn0A1 PRO 113 HD2 0.01 0.08 0.16 -0.04 3.68 3.88 2pn0A1 PRO 113 HD3 0.05 0.25 0.18 -0.04 3.65 4.09 2pn0A1 GLY 114 H 0.01 0.09 0.18 -0.55 8.43 8.16 2pn0A1 GLY 114 HA2 0.00 -0.04 0.33 -0.51 4.01 3.80 2pn0A1 GLY 114 HA3 0.00 0.12 0.47 -0.51 4.01 4.09 2pn0A1 GLY 115 H 0.01 0.51 -0.40 -0.55 8.43 8.00 2pn0A1 GLY 115 HA2 0.01 -0.06 0.33 -0.51 4.01 3.77 2pn0A1 GLY 115 HA3 0.00 0.16 0.77 -0.51 4.01 4.43 2pn0A1 GLY 116 H -0.00 0.07 0.15 -0.55 8.43 8.10 2pn0A1 GLY 116 HA2 -0.01 0.01 0.34 -0.51 4.01 3.83 2pn0A1 GLY 116 HA3 -0.02 0.23 0.76 -0.51 4.01 4.47 2pn0A1 VAL 117 H -0.04 0.22 0.18 -0.55 8.24 8.06 2pn0A1 VAL 117 HA -0.05 0.21 1.00 -0.75 4.13 4.54 2pn0A1 VAL 117 HB -0.07 0.06 -0.12 -0.04 2.12 1.95 2pn0A1 VAL 117 HG13 -0.00 -0.01 -0.23 -0.04 0.97 0.69 2pn0A1 VAL 117 HG23 -0.04 -0.02 -0.06 -0.04 0.95 0.78 2pn0A1 LEU 118 H -0.23 0.84 0.19 -0.55 8.37 8.63 2pn0A1 LEU 118 HA -0.21 0.06 0.82 -0.75 4.35 4.27 2pn0A1 LEU 118 HB2 -0.31 0.05 -0.01 -0.04 1.64 1.33 2pn0A1 LEU 118 HB3 -0.88 0.04 0.11 -0.04 1.64 0.87 2pn0A1 LEU 118 HG -0.59 -0.03 -0.34 -0.04 1.64 0.64 2pn0A1 LEU 118 HD13 -0.14 -0.02 0.01 -0.04 0.93 0.73 2pn0A1 LEU 118 HD23 -0.55 0.01 -0.10 -0.04 0.89 0.21 2pn0A1 ARG 119 H -0.16 0.14 0.12 -0.55 8.46 8.00 2pn0A1 ARG 119 HA -0.21 0.32 1.13 -0.75 4.34 4.83 2pn0A1 ARG 119 HB2 -0.08 0.00 -0.04 -0.04 1.90 1.74 2pn0A1 ARG 119 HB3 -0.08 -0.11 0.14 -0.04 1.80 1.71 2pn0A1 ARG 119 HG2 -0.05 -0.01 -0.20 -0.04 1.67 1.38 2pn0A1 ARG 119 HG3 -0.05 0.12 -0.07 -0.04 1.67 1.63 2pn0A1 ARG 119 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.07 2pn0A1 ARG 119 HD3 -0.03 -0.05 -0.04 -0.04 3.22 3.06 2pn0A1 VAL 120 H -0.14 0.80 0.41 -0.55 8.24 8.76 2pn0A1 VAL 120 HA -0.05 0.14 1.11 -0.75 4.13 4.58 2pn0A1 VAL 120 HB 0.03 0.01 -0.13 -0.04 2.12 2.00 2pn0A1 VAL 120 HG13 -0.18 -0.05 -0.37 -0.04 0.97 0.33 2pn0A1 VAL 120 HG23 -0.25 0.03 -0.16 -0.04 0.95 0.53 2pn0A1 ARG 121 H 0.03 0.48 0.37 -0.55 8.46 8.78 2pn0A1 ARG 121 HA 0.06 0.33 1.07 -0.75 4.34 5.05 2pn0A1 ARG 121 HB2 0.01 -0.03 -0.03 -0.04 1.90 1.81 2pn0A1 ARG 121 HB3 0.00 -0.10 0.06 -0.04 1.80 1.72 2pn0A1 ARG 121 HG2 -0.01 0.08 -0.34 -0.04 1.67 1.35 2pn0A1 ARG 121 HG3 0.01 0.21 -0.16 -0.04 1.67 1.68 2pn0A1 ARG 121 HD2 -0.01 -0.08 -0.09 -0.04 3.22 3.00 2pn0A1 ARG 121 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 2pn0A1 ILE 122 H 0.03 0.72 0.17 -0.55 8.25 8.62 2pn0A1 ILE 122 HA -0.30 0.16 0.70 -0.75 4.18 3.99 2pn0A1 ILE 122 HB -0.06 -0.06 0.21 -0.04 1.89 1.94 2pn0A1 ILE 122 HG12 -0.37 0.01 -0.12 -0.04 1.49 0.97 2pn0A1 ILE 122 HG13 0.09 0.03 -0.06 -0.04 1.21 1.23 2pn0A1 ILE 122 HG23 -0.21 0.00 -0.23 -0.04 0.93 0.45 2pn0A1 ILE 122 HD13 0.02 0.02 -0.15 -0.04 0.88 0.73 2pn0A1 VAL 123 H -0.20 0.77 0.47 -0.55 8.24 8.73 2pn0A1 VAL 123 HA -0.06 0.11 0.63 -0.75 4.13 4.06 2pn0A1 VAL 123 HB -0.05 -0.01 0.03 -0.04 2.12 2.05 2pn0A1 VAL 123 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.82 2pn0A1 VAL 123 HG23 -0.10 0.03 -0.26 -0.04 0.95 0.59 2pn0A1 GLU 124 H -0.17 0.35 0.20 -0.55 8.60 8.44 2pn0A1 GLU 124 HA -0.07 0.10 0.67 -0.75 4.29 4.24 2pn0A1 GLU 124 HB2 -0.06 0.06 -0.32 -0.04 2.09 1.73 2pn0A1 GLU 124 HB3 -0.08 -0.06 -0.08 -0.04 1.99 1.73 2pn0A1 GLU 124 HG2 -0.04 0.05 -0.24 -0.04 2.34 2.07 2pn0A1 GLU 124 HG3 -0.04 0.02 0.08 -0.04 2.34 2.36 2pn0A1 VAL 125 H -0.05 0.24 0.19 -0.55 8.24 8.07 2pn0A1 VAL 125 HA -0.08 0.30 0.94 -0.75 4.13 4.54 2pn0A1 VAL 125 HB -0.03 0.06 0.14 -0.04 2.12 2.25 2pn0A1 VAL 125 HG13 -0.01 0.01 -0.33 -0.04 0.97 0.61 2pn0A1 VAL 125 HG23 -0.07 0.00 -0.27 -0.04 0.95 0.56 2pn0A1 THR 126 H -0.02 0.66 0.32 -0.55 8.28 8.70 2pn0A1 THR 126 HA 0.02 0.00 0.88 -0.75 4.39 4.54 2pn0A1 THR 126 HB -0.01 0.00 0.03 -0.04 4.32 4.30 2pn0A1 THR 126 HG23 -0.02 0.02 -0.23 -0.04 1.22 0.95 2pn0A1 TYR 127 H 0.12 0.18 0.08 -0.55 8.29 8.12 2pn0A1 TYR 127 HA -0.01 0.28 0.76 -0.75 4.56 4.84 2pn0A1 TYR 127 HB2 -0.01 0.06 -0.04 -0.04 3.06 3.03 2pn0A1 TYR 127 HB3 -0.00 -0.01 0.09 -0.04 2.98 3.02 2pn0A1 TYR 127 HD2 0.00 -0.00 -0.11 -0.04 7.15 7.00 2pn0A1 TYR 127 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.74