============================================================================= 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. TRP 6 1.040 0.741 18.056 19.834 -99.200 -91.000 TRP6 6 1.020 -1.557 17.965 19.289 -99.200 -91.000 TRP 42 1.040 26.217 -11.424 13.268 -99.200 -91.000 TRP6 42 1.020 24.880 -12.786 11.886 -99.200 -91.000 PHE 53 1.000 6.997 -13.030 11.971 -99.200 -91.000 TYR 59 0.840 25.616 -7.369 15.882 -99.200 -91.000 HIS 68 0.900 17.948 9.849 30.781 -99.200 -91.000 PHE 97 1.000 -3.888 6.986 29.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cpiB1 PRO 1 HA 0.02 -0.08 0.12 -0.51 4.44 3.98 1cpiB1 PRO 1 HB2 0.01 0.00 -0.02 -0.04 2.28 2.23 1cpiB1 PRO 1 HB3 0.02 -0.04 0.05 -0.04 2.02 2.00 1cpiB1 PRO 1 HG2 -0.02 0.00 -0.13 -0.04 2.03 1.84 1cpiB1 PRO 1 HG3 0.01 -0.02 -0.04 -0.04 2.03 1.93 1cpiB1 PRO 1 HD2 -0.02 0.05 0.00 -0.04 3.68 3.66 1cpiB1 PRO 1 HD3 0.04 -0.03 0.01 -0.04 3.65 3.64 1cpiB1 GLN 2 H 0.01 0.14 0.09 -0.55 8.47 8.17 1cpiB1 GLN 2 HA 0.00 0.24 0.87 -0.75 4.36 4.72 1cpiB1 GLN 2 HB2 0.01 0.04 0.01 -0.04 2.15 2.17 1cpiB1 GLN 2 HB3 0.02 -0.06 0.11 -0.04 2.02 2.05 1cpiB1 GLN 2 HG2 0.02 -0.08 -0.38 -0.04 2.40 1.92 1cpiB1 GLN 2 HG3 0.01 0.07 -0.06 -0.04 2.39 2.37 1cpiB1 GLN 2 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 1cpiB1 GLN 2 HE22 0.01 0.07 -0.02 -0.04 7.69 7.71 1cpiB1 ILE 3 H -0.00 0.28 0.07 -0.55 8.25 8.05 1cpiB1 ILE 3 HA 0.02 0.10 0.98 -0.75 4.18 4.52 1cpiB1 ILE 3 HB -0.01 0.02 0.11 -0.04 1.89 1.96 1cpiB1 ILE 3 HG12 0.00 0.02 -0.16 -0.04 1.49 1.32 1cpiB1 ILE 3 HG13 -0.01 -0.06 -0.45 -0.04 1.21 0.65 1cpiB1 ILE 3 HG23 0.00 0.04 -0.05 -0.04 0.93 0.89 1cpiB1 ILE 3 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.73 1cpiB1 THR 4 H 0.04 0.11 0.13 -0.55 8.28 8.01 1cpiB1 THR 4 HA -0.07 0.14 0.68 -0.75 4.39 4.38 1cpiB1 THR 4 HB -0.10 -0.12 0.14 -0.04 4.32 4.20 1cpiB1 THR 4 HG23 0.08 0.03 0.01 -0.04 1.22 1.30 1cpiB1 LEU 5 H -0.32 0.11 0.14 -0.55 8.37 7.75 1cpiB1 LEU 5 HA -0.06 0.41 0.92 -0.75 4.35 4.86 1cpiB1 LEU 5 HB2 -0.23 -0.05 0.11 -0.04 1.64 1.43 1cpiB1 LEU 5 HB3 -0.14 0.00 0.18 -0.04 1.64 1.63 1cpiB1 LEU 5 HG -0.09 -0.03 0.04 -0.04 1.64 1.52 1cpiB1 LEU 5 HD13 -0.05 0.03 -0.20 -0.04 0.93 0.67 1cpiB1 LEU 5 HD23 -0.11 -0.01 0.02 -0.04 0.89 0.75 1cpiB1 TRP 6 H -0.03 0.04 -0.15 -0.55 7.97 7.28 1cpiB1 TRP 6 HA -0.01 0.05 0.38 -0.75 4.62 4.29 1cpiB1 TRP 6 HB2 -0.01 -0.02 0.02 -0.04 3.23 3.19 1cpiB1 TRP 6 HB3 -0.01 0.02 -0.01 -0.04 3.23 3.19 1cpiB1 TRP 6 HD1 -0.00 0.01 0.02 -0.04 7.22 7.20 1cpiB1 TRP 6 HE1 -0.00 0.02 0.02 -0.04 10.20 10.19 1cpiB1 TRP 6 HE3 -0.01 0.04 0.05 -0.04 7.59 7.63 1cpiB1 TRP 6 HZ2 -0.00 0.00 0.01 -0.04 7.44 7.41 1cpiB1 TRP 6 HZ3 -0.01 0.01 0.01 -0.04 7.13 7.09 1cpiB1 TRP 6 HH2 -0.00 -0.00 0.00 -0.04 7.19 7.15 1cpiB1 GLN 7 H 0.16 0.08 -0.24 -0.55 8.47 7.92 1cpiB1 GLN 7 HA 0.09 0.17 0.79 -0.75 4.36 4.66 1cpiB1 GLN 7 HB2 0.09 0.00 -0.01 -0.04 2.15 2.19 1cpiB1 GLN 7 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 1cpiB1 GLN 7 HG2 0.05 0.01 -0.01 -0.04 2.40 2.41 1cpiB1 GLN 7 HG3 0.08 0.08 -0.05 -0.04 2.39 2.45 1cpiB1 GLN 7 HE21 0.04 -0.03 -0.10 -0.04 6.97 6.84 1cpiB1 GLN 7 HE22 0.07 0.08 -0.14 -0.04 7.69 7.65 1cpiB1 ARG 8 H 0.03 0.07 0.10 -0.55 8.46 8.10 1cpiB1 ARG 8 HA 0.00 0.12 0.48 -0.75 4.34 4.19 1cpiB1 ARG 8 HB2 0.01 -0.05 0.09 -0.04 1.90 1.91 1cpiB1 ARG 8 HB3 0.00 0.02 -0.08 -0.04 1.80 1.71 1cpiB1 ARG 8 HG2 0.00 0.04 0.02 -0.04 1.67 1.69 1cpiB1 ARG 8 HG3 0.01 -0.03 0.06 -0.04 1.67 1.68 1cpiB1 ARG 8 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 1cpiB1 ARG 8 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 1cpiB1 PRO 9 HA 0.00 0.14 0.47 -0.51 4.44 4.55 1cpiB1 PRO 9 HB2 -0.01 -0.02 0.23 -0.04 2.28 2.43 1cpiB1 PRO 9 HB3 -0.02 0.11 0.12 -0.04 2.02 2.19 1cpiB1 PRO 9 HG2 -0.01 -0.10 0.22 -0.04 2.03 2.09 1cpiB1 PRO 9 HG3 -0.02 0.08 0.18 -0.04 2.03 2.23 1cpiB1 PRO 9 HD2 -0.01 -0.00 0.19 -0.04 3.68 3.82 1cpiB1 PRO 9 HD3 -0.02 0.21 0.25 -0.04 3.65 4.05 1cpiB1 LEU 10 H 0.01 0.45 0.20 -0.55 8.37 8.48 1cpiB1 LEU 10 HA -0.00 0.21 0.66 -0.75 4.35 4.46 1cpiB1 LEU 10 HB2 0.01 0.05 0.05 -0.04 1.64 1.71 1cpiB1 LEU 10 HB3 0.00 -0.01 -0.10 -0.04 1.64 1.49 1cpiB1 LEU 10 HG -0.00 -0.01 -0.25 -0.04 1.64 1.33 1cpiB1 LEU 10 HD13 -0.00 -0.01 -0.29 -0.04 0.93 0.59 1cpiB1 LEU 10 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.77 1cpiB1 VAL 11 H -0.00 0.68 0.38 -0.55 8.24 8.75 1cpiB1 VAL 11 HA 0.00 0.16 0.86 -0.75 4.13 4.40 1cpiB1 VAL 11 HB -0.00 0.01 0.11 -0.04 2.12 2.19 1cpiB1 VAL 11 HG13 -0.01 0.01 -0.26 -0.04 0.97 0.67 1cpiB1 VAL 11 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.77 1cpiB1 THR 12 H 0.01 0.15 0.18 -0.55 8.28 8.07 1cpiB1 THR 12 HA 0.00 0.39 1.08 -0.75 4.39 5.11 1cpiB1 THR 12 HB 0.01 -0.02 0.15 -0.04 4.32 4.42 1cpiB1 THR 12 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 1cpiB1 ILE 13 H 0.00 0.50 0.32 -0.55 8.25 8.52 1cpiB1 ILE 13 HA 0.01 0.42 1.05 -0.75 4.18 4.90 1cpiB1 ILE 13 HB 0.00 0.02 -0.08 -0.04 1.89 1.79 1cpiB1 ILE 13 HG12 -0.00 -0.01 -0.28 -0.04 1.49 1.15 1cpiB1 ILE 13 HG13 -0.00 -0.08 -0.27 -0.04 1.21 0.82 1cpiB1 ILE 13 HG23 0.00 -0.02 -0.26 -0.04 0.93 0.61 1cpiB1 ILE 13 HD13 -0.01 -0.01 -0.29 -0.04 0.88 0.53 1cpiB1 ARG 14 H 0.01 0.47 0.30 -0.55 8.46 8.69 1cpiB1 ARG 14 HA -0.00 0.38 1.08 -0.75 4.34 5.04 1cpiB1 ARG 14 HB2 0.00 0.01 -0.07 -0.04 1.90 1.81 1cpiB1 ARG 14 HB3 0.00 -0.10 0.10 -0.04 1.80 1.77 1cpiB1 ARG 14 HG2 -0.00 -0.12 -0.29 -0.04 1.67 1.21 1cpiB1 ARG 14 HG3 -0.00 0.14 -0.30 -0.04 1.67 1.47 1cpiB1 ARG 14 HD2 0.00 0.02 -0.11 -0.04 3.22 3.09 1cpiB1 ARG 14 HD3 0.00 -0.04 -0.11 -0.04 3.22 3.04 1cpiB1 ILE 15 H -0.01 0.78 0.15 -0.55 8.25 8.61 1cpiB1 ILE 15 HA -0.01 0.22 0.62 -0.75 4.18 4.25 1cpiB1 ILE 15 HB -0.01 0.04 -0.11 -0.04 1.89 1.77 1cpiB1 ILE 15 HG12 -0.05 -0.00 -0.27 -0.04 1.49 1.13 1cpiB1 ILE 15 HG13 -0.03 0.14 0.03 -0.04 1.21 1.31 1cpiB1 ILE 15 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 1cpiB1 ILE 15 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.63 1cpiB1 GLY 16 H -0.02 0.27 0.14 -0.55 8.43 8.27 1cpiB1 GLY 16 HA2 -0.03 0.07 0.36 -0.51 4.01 3.90 1cpiB1 GLY 16 HA3 -0.04 0.09 0.39 -0.51 4.01 3.93 1cpiB1 GLY 17 H -0.01 0.08 -0.30 -0.55 8.43 7.65 1cpiB1 GLY 17 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 1cpiB1 GLY 17 HA3 -0.01 0.10 0.42 -0.51 4.01 4.01 1cpiB1 GLN 18 H -0.02 0.36 -0.86 -0.55 8.47 7.41 1cpiB1 GLN 18 HA -0.01 0.06 0.60 -0.75 4.36 4.26 1cpiB1 GLN 18 HB2 -0.02 0.11 0.04 -0.04 2.15 2.24 1cpiB1 GLN 18 HB3 -0.02 0.02 0.01 -0.04 2.02 1.99 1cpiB1 GLN 18 HG2 -0.02 -0.03 -0.03 -0.04 2.40 2.28 1cpiB1 GLN 18 HG3 -0.02 0.14 0.02 -0.04 2.39 2.49 1cpiB1 GLN 18 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 1cpiB1 GLN 18 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1cpiB1 LEU 19 H -0.01 0.15 0.22 -0.55 8.37 8.19 1cpiB1 LEU 19 HA -0.00 0.28 0.94 -0.75 4.35 4.81 1cpiB1 LEU 19 HB2 -0.00 -0.04 0.15 -0.04 1.64 1.70 1cpiB1 LEU 19 HB3 -0.00 -0.02 0.02 -0.04 1.64 1.60 1cpiB1 LEU 19 HG 0.00 0.07 0.01 -0.04 1.64 1.68 1cpiB1 LEU 19 HD13 -0.00 0.02 -0.09 -0.04 0.93 0.81 1cpiB1 LEU 19 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82 1cpiB1 LYS 20 H -0.00 0.77 0.37 -0.55 8.42 9.00 1cpiB1 LYS 20 HA -0.01 0.15 0.79 -0.75 4.32 4.50 1cpiB1 LYS 20 HB2 -0.01 -0.02 -0.17 -0.04 1.87 1.63 1cpiB1 LYS 20 HB3 -0.01 0.00 0.01 -0.04 1.79 1.75 1cpiB1 LYS 20 HG2 -0.01 0.04 0.00 -0.04 1.46 1.45 1cpiB1 LYS 20 HG3 -0.01 -0.02 -0.55 -0.04 1.46 0.84 1cpiB1 LYS 20 HD2 -0.02 -0.01 -0.17 -0.04 1.69 1.44 1cpiB1 LYS 20 HD3 -0.02 -0.04 -0.06 -0.04 1.68 1.52 1cpiB1 LYS 20 HE2 -0.03 0.03 -0.08 -0.04 2.99 2.87 1cpiB1 LYS 20 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1cpiB1 GLU 21 H -0.01 0.20 0.19 -0.55 8.60 8.43 1cpiB1 GLU 21 HA -0.00 0.36 0.96 -0.75 4.29 4.86 1cpiB1 GLU 21 HB2 -0.00 -0.03 0.02 -0.04 2.09 2.04 1cpiB1 GLU 21 HB3 -0.00 -0.04 0.11 -0.04 1.99 2.02 1cpiB1 GLU 21 HG2 0.00 -0.04 -0.07 -0.04 2.34 2.19 1cpiB1 GLU 21 HG3 -0.00 0.02 -0.10 -0.04 2.34 2.22 1cpiB1 ALA 22 H -0.00 0.78 0.34 -0.55 8.40 8.97 1cpiB1 ALA 22 HA -0.01 0.17 0.85 -0.75 4.34 4.59 1cpiB1 ALA 22 HB3 -0.01 -0.01 -0.27 -0.04 1.41 1.08 1cpiB1 LEU 23 H -0.01 0.69 0.31 -0.55 8.37 8.81 1cpiB1 LEU 23 HA -0.01 0.23 0.55 -0.75 4.35 4.37 1cpiB1 LEU 23 HB2 -0.01 -0.03 0.02 -0.04 1.64 1.58 1cpiB1 LEU 23 HB3 -0.01 -0.01 0.17 -0.04 1.64 1.75 1cpiB1 LEU 23 HG -0.01 0.05 -0.28 -0.04 1.64 1.35 1cpiB1 LEU 23 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.75 1cpiB1 LEU 23 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 1cpiB1 LEU 24 H -0.01 0.71 0.32 -0.55 8.37 8.84 1cpiB1 LEU 24 HA -0.01 0.05 0.68 -0.75 4.35 4.31 1cpiB1 LEU 24 HB2 -0.02 0.10 0.26 -0.04 1.64 1.93 1cpiB1 LEU 24 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.57 1cpiB1 LEU 24 HG -0.03 0.01 -0.04 -0.04 1.64 1.54 1cpiB1 LEU 24 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.75 1cpiB1 LEU 24 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 1cpiB1 ASP 25 H -0.01 0.76 0.27 -0.55 8.40 8.87 1cpiB1 ASP 25 HA -0.02 0.13 0.98 -0.75 4.63 4.96 1cpiB1 ASP 25 HB2 -0.02 0.04 -0.21 -0.04 2.71 2.49 1cpiB1 ASP 25 HB3 -0.02 0.04 0.05 -0.04 2.70 2.73 1cpiB1 THR 26 H -0.02 0.27 0.13 -0.55 8.28 8.10 1cpiB1 THR 26 HA -0.01 0.10 0.39 -0.75 4.39 4.12 1cpiB1 THR 26 HB -0.01 0.01 0.09 -0.04 4.32 4.36 1cpiB1 THR 26 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 1cpiB1 GLY 27 H -0.02 0.03 -0.39 -0.55 8.43 7.51 1cpiB1 GLY 27 HA2 -0.02 0.18 0.66 -0.51 4.01 4.32 1cpiB1 GLY 27 HA3 -0.02 -0.00 0.27 -0.51 4.01 3.74 1cpiB1 ALA 28 H -0.02 0.43 -0.36 -0.55 8.40 7.91 1cpiB1 ALA 28 HA -0.02 0.13 0.89 -0.75 4.34 4.59 1cpiB1 ALA 28 HB3 -0.02 0.05 0.03 -0.04 1.41 1.43 1cpiB1 ASP 29 H -0.02 0.20 0.13 -0.55 8.40 8.17 1cpiB1 ASP 29 HA -0.00 0.10 0.46 -0.75 4.63 4.43 1cpiB1 ASP 29 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.76 1cpiB1 ASP 29 HB3 0.00 0.01 0.03 -0.04 2.70 2.70 1cpiB1 ASP 30 H -0.01 0.08 -0.12 -0.55 8.40 7.80 1cpiB1 ASP 30 HA 0.01 0.16 0.85 -0.75 4.63 4.90 1cpiB1 ASP 30 HB2 0.00 0.01 -0.12 -0.04 2.71 2.57 1cpiB1 ASP 30 HB3 0.01 0.05 0.02 -0.04 2.70 2.74 1cpiB1 THR 31 H 0.01 0.25 0.15 -0.55 8.28 8.15 1cpiB1 THR 31 HA 0.00 0.20 0.89 -0.75 4.39 4.73 1cpiB1 THR 31 HB 0.02 0.16 0.27 -0.04 4.32 4.72 1cpiB1 THR 31 HG23 0.01 0.05 -0.06 -0.04 1.22 1.17 1cpiB1 VAL 32 H -0.00 0.53 0.28 -0.55 8.24 8.50 1cpiB1 VAL 32 HA 0.00 0.25 1.00 -0.75 4.13 4.64 1cpiB1 VAL 32 HB -0.01 -0.02 0.08 -0.04 2.12 2.13 1cpiB1 VAL 32 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 1cpiB1 VAL 32 HG23 -0.01 0.01 -0.32 -0.04 0.95 0.59 1cpiB1 LEU 33 H -0.00 0.79 0.36 -0.55 8.37 8.96 1cpiB1 LEU 33 HA -0.01 0.02 0.94 -0.75 4.35 4.54 1cpiB1 LEU 33 HB2 -0.02 0.04 0.04 -0.04 1.64 1.66 1cpiB1 LEU 33 HB3 -0.02 0.06 0.03 -0.04 1.64 1.66 1cpiB1 LEU 33 HG -0.01 -0.07 -0.25 -0.04 1.64 1.28 1cpiB1 LEU 33 HD13 -0.02 0.01 -0.16 -0.04 0.93 0.72 1cpiB1 LEU 33 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.68 1cpiB1 GLU 34 H -0.02 0.05 0.06 -0.55 8.60 8.15 1cpiB1 GLU 34 HA -0.02 0.14 0.64 -0.75 4.29 4.30 1cpiB1 GLU 34 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 1cpiB1 GLU 34 HB3 -0.02 0.26 0.04 -0.04 1.99 2.23 1cpiB1 GLU 34 HG2 -0.02 -0.14 0.05 -0.04 2.34 2.20 1cpiB1 GLU 34 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.31 1cpiB1 GLU 35 H -0.03 0.19 0.19 -0.55 8.60 8.41 1cpiB1 GLU 35 HA -0.05 -0.05 0.41 -0.75 4.29 3.85 1cpiB1 GLU 35 HB2 -0.03 0.01 0.04 -0.04 2.09 2.06 1cpiB1 GLU 35 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.97 1cpiB1 GLU 35 HG2 -0.03 -0.01 -0.07 -0.04 2.34 2.19 1cpiB1 GLU 35 HG3 -0.03 -0.01 -0.25 -0.04 2.34 2.01 1cpiB1 MET 36 H -0.06 0.21 0.17 -0.55 8.47 8.25 1cpiB1 MET 36 HA -0.04 0.05 0.47 -0.75 4.52 4.25 1cpiB1 MET 36 HB2 -0.05 -0.03 0.01 -0.04 2.15 2.03 1cpiB1 MET 36 HB3 -0.04 0.19 -0.18 -0.04 2.03 1.95 1cpiB1 MET 36 HG2 -0.07 0.01 -0.07 -0.04 2.63 2.46 1cpiB1 MET 36 HG3 -0.12 -0.07 -0.27 -0.04 2.56 2.06 1cpiB1 MET 36 HE3 -0.06 0.01 -0.14 -0.04 2.10 1.87 1cpiB1 ASN 37 H -0.04 0.16 0.04 -0.55 8.53 8.15 1cpiB1 ASN 37 HA -0.04 0.16 0.74 -0.75 4.76 4.87 1cpiB1 ASN 37 HB2 -0.01 -0.04 0.06 -0.04 2.88 2.84 1cpiB1 ASN 37 HB3 -0.01 0.00 0.18 -0.04 2.79 2.92 1cpiB1 ASN 37 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.99 1cpiB1 ASN 37 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 1cpiB1 LEU 38 H -0.19 0.27 0.08 -0.55 8.37 7.99 1cpiB1 LEU 38 HA -0.13 0.11 0.54 -0.75 4.35 4.11 1cpiB1 LEU 38 HB2 -0.95 -0.03 0.02 -0.04 1.64 0.64 1cpiB1 LEU 38 HB3 -0.42 0.15 -0.01 -0.04 1.64 1.32 1cpiB1 LEU 38 HG -0.28 -0.02 -0.14 -0.04 1.64 1.16 1cpiB1 LEU 38 HD13 -0.49 -0.01 -0.09 -0.04 0.93 0.31 1cpiB1 LEU 38 HD23 -0.14 0.00 -0.09 -0.04 0.89 0.62 1cpiB1 PRO 39 HA 0.09 0.07 0.62 -0.51 4.44 4.70 1cpiB1 PRO 39 HB2 0.04 -0.01 0.05 -0.04 2.28 2.32 1cpiB1 PRO 39 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 1cpiB1 PRO 39 HG2 0.00 0.01 0.11 -0.04 2.03 2.12 1cpiB1 PRO 39 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 1cpiB1 PRO 39 HD2 -0.06 0.03 0.27 -0.04 3.68 3.88 1cpiB1 PRO 39 HD3 -0.02 0.19 0.20 -0.04 3.65 3.97 1cpiB1 GLY 40 H 0.18 0.12 0.12 -0.55 8.43 8.31 1cpiB1 GLY 40 HA2 0.15 -0.06 0.26 -0.51 4.01 3.85 1cpiB1 GLY 40 HA3 0.29 0.27 0.88 -0.51 4.01 4.93 1cpiB1 LYS 41 H 0.13 0.11 0.18 -0.55 8.42 8.28 1cpiB1 LYS 41 HA -0.06 0.10 0.76 -0.75 4.32 4.36 1cpiB1 TRP 42 H -0.64 0.19 0.22 -0.55 7.97 7.19 1cpiB1 TRP 42 HA -0.30 0.29 0.91 -0.75 4.62 4.76 1cpiB1 TRP 42 HB2 -0.57 -0.05 -0.04 -0.04 3.23 2.54 1cpiB1 TRP 42 HB3 -1.54 0.04 -0.31 -0.04 3.23 1.38 1cpiB1 TRP 42 HD1 -0.07 0.20 -0.17 -0.04 7.22 7.14 1cpiB1 TRP 42 HE1 0.02 0.01 -0.01 -0.04 10.20 10.18 1cpiB1 TRP 42 HE3 -0.14 0.04 -0.63 -0.04 7.59 6.81 1cpiB1 TRP 42 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.36 1cpiB1 TRP 42 HZ3 -0.04 -0.03 -0.10 -0.04 7.13 6.91 1cpiB1 TRP 42 HH2 -0.02 -0.02 -0.04 -0.04 7.19 7.08 1cpiB1 LYS 43 H 0.15 0.55 0.37 -0.55 8.42 8.94 1cpiB1 LYS 43 HA -0.05 0.17 0.85 -0.75 4.32 4.54 1cpiB1 PRO 44 HA 0.25 0.20 0.87 -0.51 4.44 5.25 1cpiB1 PRO 44 HB2 0.14 0.02 0.06 -0.04 2.28 2.46 1cpiB1 PRO 44 HB3 0.38 0.01 0.12 -0.04 2.02 2.49 1cpiB1 PRO 44 HG2 0.07 0.02 0.11 -0.04 2.03 2.19 1cpiB1 PRO 44 HG3 0.08 0.03 0.09 -0.04 2.03 2.19 1cpiB1 PRO 44 HD2 0.01 0.08 0.29 -0.04 3.68 4.01 1cpiB1 PRO 44 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 1cpiB1 LYS 45 H 0.07 0.62 0.45 -0.55 8.42 9.00 1cpiB1 LYS 45 HA 0.06 0.06 0.38 -0.75 4.32 4.06 1cpiB1 LYS 45 HB2 0.06 -0.04 0.14 -0.04 1.87 1.98 1cpiB1 LYS 45 HB3 0.06 0.15 -0.18 -0.04 1.79 1.79 1cpiB1 LYS 45 HG2 0.05 0.03 -0.23 -0.04 1.46 1.27 1cpiB1 LYS 45 HG3 0.05 -0.04 -0.37 -0.04 1.46 1.06 1cpiB1 LYS 45 HD2 0.05 0.01 -0.12 -0.04 1.69 1.58 1cpiB1 LYS 45 HD3 0.04 -0.05 -0.18 -0.04 1.68 1.45 1cpiB1 LYS 45 HE2 0.05 0.02 -0.21 -0.04 2.99 2.82 1cpiB1 LYS 45 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 1cpiB1 MET 46 H 0.07 0.20 0.17 -0.55 8.47 8.37 1cpiB1 MET 46 HA 0.10 0.34 1.15 -0.75 4.52 5.36 1cpiB1 MET 46 HB2 0.06 -0.05 0.06 -0.04 2.15 2.18 1cpiB1 MET 46 HB3 0.22 -0.00 -0.07 -0.04 2.03 2.14 1cpiB1 MET 46 HG2 0.10 0.07 -0.27 -0.04 2.63 2.49 1cpiB1 MET 46 HG3 0.06 0.01 -0.20 -0.04 2.56 2.38 1cpiB1 MET 46 HE3 -0.01 -0.00 -0.13 -0.04 2.10 1.91 1cpiB1 ILE 47 H 0.12 0.54 0.31 -0.55 8.25 8.66 1cpiB1 ILE 47 HA 0.07 0.14 0.86 -0.75 4.18 4.49 1cpiB1 ILE 47 HB -0.04 0.04 0.03 -0.04 1.89 1.88 1cpiB1 ILE 47 HG12 0.02 0.01 -0.08 -0.04 1.49 1.40 1cpiB1 ILE 47 HG13 -0.01 -0.02 -0.04 -0.04 1.21 1.09 1cpiB1 ILE 47 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.70 1cpiB1 ILE 47 HD13 -0.01 0.00 -0.18 -0.04 0.88 0.65 1cpiB1 GLY 48 H -0.36 0.16 0.17 -0.55 8.43 7.85 1cpiB1 GLY 48 HA2 -0.55 0.31 1.11 -0.51 4.01 4.37 1cpiB1 GLY 48 HA3 -1.76 -0.04 0.23 -0.51 4.01 1.93 1cpiB1 GLY 49 H -0.33 0.60 0.25 -0.55 8.43 8.39 1cpiB1 GLY 49 HA2 -0.15 0.02 0.36 -0.51 4.01 3.74 1cpiB1 GLY 49 HA3 -0.13 0.06 0.42 -0.51 4.01 3.86 1cpiB1 ILE 50 H -0.06 0.13 0.14 -0.55 8.25 7.91 1cpiB1 ILE 50 HA -0.03 0.01 0.52 -0.75 4.18 3.93 1cpiB1 ILE 50 HB -0.03 0.02 0.16 -0.04 1.89 1.99 1cpiB1 ILE 50 HG12 -0.02 0.01 0.07 -0.04 1.49 1.51 1cpiB1 ILE 50 HG13 -0.04 -0.04 0.10 -0.04 1.21 1.19 1cpiB1 ILE 50 HG23 -0.02 0.01 -0.04 -0.04 0.93 0.83 1cpiB1 ILE 50 HD13 -0.02 0.01 0.03 -0.04 0.88 0.86 1cpiB1 GLY 51 H -0.01 0.11 0.19 -0.55 8.43 8.17 1cpiB1 GLY 51 HA2 0.00 -0.02 0.36 -0.51 4.01 3.84 1cpiB1 GLY 51 HA3 -0.01 0.18 0.49 -0.51 4.01 4.16 1cpiB1 GLY 52 H -0.05 0.49 -0.36 -0.55 8.43 7.97 1cpiB1 GLY 52 HA2 0.11 -0.03 0.29 -0.51 4.01 3.88 1cpiB1 GLY 52 HA3 0.09 0.21 1.00 -0.51 4.01 4.80 1cpiB1 PHE 53 H 0.30 0.14 0.17 -0.55 8.34 8.40 1cpiB1 PHE 53 HA -0.00 0.26 1.09 -0.75 4.62 5.22 1cpiB1 PHE 53 HB2 0.00 -0.04 0.03 -0.04 3.15 3.09 1cpiB1 PHE 53 HB3 0.00 0.04 -0.07 -0.04 3.06 3.00 1cpiB1 PHE 53 HD2 0.00 -0.04 -0.33 -0.04 7.28 6.87 1cpiB1 PHE 53 HE2 0.00 0.03 -0.12 -0.04 7.38 7.25 1cpiB1 PHE 53 HZ 0.00 0.01 -0.08 -0.04 7.32 7.21 1cpiB1 ILE 54 H 0.10 0.67 0.37 -0.55 8.25 8.84 1cpiB1 ILE 54 HA 0.06 0.14 0.79 -0.75 4.18 4.42 1cpiB1 ILE 54 HB 0.01 0.05 0.03 -0.04 1.89 1.94 1cpiB1 ILE 54 HG12 -0.01 0.03 -0.09 -0.04 1.49 1.38 1cpiB1 ILE 54 HG13 0.01 -0.09 -0.17 -0.04 1.21 0.93 1cpiB1 ILE 54 HG23 0.01 0.01 -0.19 -0.04 0.93 0.72 1cpiB1 ILE 54 HD13 -0.01 0.00 -0.27 -0.04 0.88 0.56 1cpiB1 LYS 55 H 0.03 0.15 0.17 -0.55 8.42 8.22 1cpiB1 LYS 55 HA 0.05 0.20 0.93 -0.75 4.32 4.74 1cpiB1 LYS 55 HB2 0.01 -0.02 0.16 -0.04 1.87 1.98 1cpiB1 LYS 55 HB3 0.02 0.03 0.07 -0.04 1.79 1.87 1cpiB1 LYS 55 HG2 0.03 0.01 -0.01 -0.04 1.46 1.45 1cpiB1 LYS 55 HG3 0.04 -0.06 -0.10 -0.04 1.46 1.30 1cpiB1 LYS 55 HD2 0.02 -0.00 0.04 -0.04 1.69 1.71 1cpiB1 LYS 55 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1cpiB1 LYS 55 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 1cpiB1 LYS 55 HE3 0.02 0.00 -0.04 -0.04 2.99 2.94 1cpiB1 VAL 56 H 0.02 0.79 0.46 -0.55 8.24 8.96 1cpiB1 VAL 56 HA -0.06 0.22 0.90 -0.75 4.13 4.43 1cpiB1 VAL 56 HB -0.02 -0.01 -0.17 -0.04 2.12 1.89 1cpiB1 VAL 56 HG13 -0.00 -0.01 -0.46 -0.04 0.97 0.46 1cpiB1 VAL 56 HG23 0.02 0.01 -0.27 -0.04 0.95 0.67 1cpiB1 ARG 57 H -0.14 0.69 0.37 -0.55 8.46 8.83 1cpiB1 ARG 57 HA -0.15 0.13 0.84 -0.75 4.34 4.41 1cpiB1 ARG 57 HB2 -0.37 -0.01 0.22 -0.04 1.90 1.71 1cpiB1 ARG 57 HB3 -1.04 0.03 -0.02 -0.04 1.80 0.72 1cpiB1 ARG 57 HG2 -1.72 -0.01 -0.06 -0.04 1.67 -0.16 1cpiB1 ARG 57 HG3 -0.58 -0.01 -0.01 -0.04 1.67 1.04 1cpiB1 ARG 57 HD2 -1.65 0.03 -0.03 -0.04 3.22 1.53 1cpiB1 ARG 57 HD3 -1.21 -0.02 -0.04 -0.04 3.22 1.91 1cpiB1 GLN 58 H 0.09 0.87 0.38 -0.55 8.47 9.27 1cpiB1 GLN 58 HA 0.05 0.19 0.97 -0.75 4.36 4.81 1cpiB1 GLN 58 HB2 0.05 -0.03 -0.04 -0.04 2.15 2.09 1cpiB1 GLN 58 HB3 0.07 0.07 0.20 -0.04 2.02 2.31 1cpiB1 GLN 58 HG2 0.05 -0.04 -0.44 -0.04 2.40 1.93 1cpiB1 GLN 58 HG3 0.06 0.00 -0.13 -0.04 2.39 2.28 1cpiB1 GLN 58 HE21 0.03 -0.00 -0.06 -0.04 6.97 6.90 1cpiB1 GLN 58 HE22 0.04 -0.03 -0.14 -0.04 7.69 7.53 1cpiB1 TYR 59 H 0.19 0.73 0.40 -0.55 8.29 9.06 1cpiB1 TYR 59 HA 0.13 0.20 0.86 -0.75 4.56 5.01 1cpiB1 TYR 59 HB2 0.04 0.03 0.17 -0.04 3.06 3.26 1cpiB1 TYR 59 HB3 0.06 0.05 -0.03 -0.04 2.98 3.02 1cpiB1 TYR 59 HD2 0.05 0.06 -0.12 -0.04 7.15 7.10 1cpiB1 TYR 59 HE2 0.01 0.03 -0.26 -0.04 6.85 6.58 1cpiB1 ASP 60 H 0.14 0.23 0.17 -0.55 8.40 8.40 1cpiB1 ASP 60 HA 0.09 0.11 0.99 -0.75 4.63 5.05 1cpiB1 ASP 60 HB2 0.06 0.04 0.04 -0.04 2.71 2.81 1cpiB1 ASP 60 HB3 0.05 -0.02 0.00 -0.04 2.70 2.69 1cpiB1 GLN 61 H 0.05 0.03 -0.13 -0.55 8.47 7.87 1cpiB1 GLN 61 HA 0.04 -0.02 0.20 -0.75 4.36 3.82 1cpiB1 GLN 61 HB2 0.05 0.20 0.02 -0.04 2.15 2.37 1cpiB1 GLN 61 HB3 0.03 -0.01 0.14 -0.04 2.02 2.14 1cpiB1 GLN 61 HG2 0.04 -0.14 -0.25 -0.04 2.40 2.01 1cpiB1 GLN 61 HG3 0.03 0.02 -0.12 -0.04 2.39 2.28 1cpiB1 GLN 61 HE21 0.02 0.01 -0.02 -0.04 6.97 6.93 1cpiB1 GLN 61 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.63 1cpiB1 ILE 62 H 0.05 0.56 0.00 -0.55 8.25 8.31 1cpiB1 ILE 62 HA 0.03 0.21 0.80 -0.75 4.18 4.46 1cpiB1 ILE 62 HB 0.03 -0.03 -0.00 -0.04 1.89 1.85 1cpiB1 ILE 62 HG12 0.10 -0.03 -0.40 -0.04 1.49 1.12 1cpiB1 ILE 62 HG13 0.03 -0.04 -0.11 -0.04 1.21 1.06 1cpiB1 ILE 62 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.80 1cpiB1 ILE 62 HD13 0.06 0.03 -0.16 -0.04 0.88 0.77 1cpiB1 PRO 63 HA 0.01 0.19 0.75 -0.51 4.44 4.88 1cpiB1 PRO 63 HB2 0.00 -0.06 0.09 -0.04 2.28 2.27 1cpiB1 PRO 63 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1cpiB1 PRO 63 HG2 0.01 -0.00 0.11 -0.04 2.03 2.10 1cpiB1 PRO 63 HG3 0.01 0.07 0.06 -0.04 2.03 2.14 1cpiB1 PRO 63 HD2 0.00 -0.01 0.27 -0.04 3.68 3.90 1cpiB1 PRO 63 HD3 0.02 0.30 0.36 -0.04 3.65 4.28 1cpiB1 VAL 64 H 0.01 0.70 0.28 -0.55 8.24 8.69 1cpiB1 VAL 64 HA 0.00 0.31 0.99 -0.75 4.13 4.68 1cpiB1 VAL 64 HB 0.01 -0.06 -0.07 -0.04 2.12 1.96 1cpiB1 VAL 64 HG13 0.01 -0.01 -0.29 -0.04 0.97 0.63 1cpiB1 VAL 64 HG23 0.00 -0.00 -0.37 -0.04 0.95 0.54 1cpiB1 GLU 65 H 0.01 0.57 0.27 -0.55 8.60 8.90 1cpiB1 GLU 65 HA 0.03 0.30 0.95 -0.75 4.29 4.81 1cpiB1 GLU 65 HB2 0.01 -0.06 0.14 -0.04 2.09 2.14 1cpiB1 GLU 65 HB3 0.02 0.06 -0.10 -0.04 1.99 1.93 1cpiB1 GLU 65 HG2 0.02 0.04 -0.22 -0.04 2.34 2.13 1cpiB1 GLU 65 HG3 0.01 -0.06 -0.14 -0.04 2.34 2.11 1cpiB1 ILE 66 H 0.06 0.84 0.13 -0.55 8.25 8.73 1cpiB1 ILE 66 HA 0.02 0.19 0.77 -0.75 4.18 4.40 1cpiB1 ILE 66 HB 0.01 0.07 0.07 -0.04 1.89 2.00 1cpiB1 ILE 66 HG12 0.00 -0.05 -0.21 -0.04 1.49 1.19 1cpiB1 ILE 66 HG13 0.02 -0.09 -0.54 -0.04 1.21 0.55 1cpiB1 ILE 66 HG23 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1cpiB1 ILE 66 HD13 0.01 0.00 -0.20 -0.04 0.88 0.65 1cpiB1 GLY 68 HA2 0.02 -0.08 0.19 -0.51 4.01 3.63 1cpiB1 GLY 68 HA3 0.05 -0.04 0.28 -0.51 4.01 3.79 1cpiB1 HIS 69 H 0.24 0.68 -0.38 -0.55 8.41 8.40 1cpiB1 HIS 69 HA 0.00 0.07 0.91 -0.75 4.63 4.86 1cpiB1 HIS 69 HB2 0.00 0.16 0.24 -0.04 3.26 3.62 1cpiB1 HIS 69 HB3 0.00 0.03 0.04 -0.04 3.20 3.23 1cpiB1 HIS 69 HD2 0.00 0.03 0.09 -0.04 6.97 7.04 1cpiB1 HIS 69 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.64 1cpiB1 LYS 70 H 0.01 0.13 0.17 -0.55 8.42 8.18 1cpiB1 LYS 70 HA 0.03 0.11 0.70 -0.75 4.32 4.40 1cpiB1 LYS 70 HB2 0.01 -0.01 0.09 -0.04 1.87 1.91 1cpiB1 LYS 70 HB3 0.01 0.00 -0.03 -0.04 1.79 1.73 1cpiB1 LYS 70 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.34 1cpiB1 LYS 70 HG3 -0.01 0.05 -0.04 -0.04 1.46 1.42 1cpiB1 LYS 70 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1cpiB1 LYS 70 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1cpiB1 LYS 70 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1cpiB1 LYS 70 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1cpiB1 ALA 71 H 0.02 0.48 0.39 -0.55 8.40 8.75 1cpiB1 ALA 71 HA 0.03 0.12 0.65 -0.75 4.34 4.38 1cpiB1 ALA 71 HB3 0.03 0.02 -0.05 -0.04 1.41 1.36 1cpiB1 ILE 72 H 0.02 0.29 0.15 -0.55 8.25 8.15 1cpiB1 ILE 72 HA 0.02 0.30 0.65 -0.75 4.18 4.40 1cpiB1 ILE 72 HB 0.02 0.06 -0.08 -0.04 1.89 1.84 1cpiB1 ILE 72 HG12 0.02 -0.10 -0.32 -0.04 1.49 1.06 1cpiB1 ILE 72 HG13 0.02 0.06 -0.61 -0.04 1.21 0.64 1cpiB1 ILE 72 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 1cpiB1 ILE 72 HD13 0.02 0.02 -0.11 -0.04 0.88 0.76 1cpiB1 GLY 73 H 0.03 0.59 0.19 -0.55 8.43 8.68 1cpiB1 GLY 73 HA2 0.03 0.04 0.41 -0.51 4.01 3.98 1cpiB1 GLY 73 HA3 0.03 0.10 0.44 -0.51 4.01 4.06 1cpiB1 THR 74 H 0.03 0.14 0.19 -0.55 8.28 8.09 1cpiB1 THR 74 HA 0.07 0.26 0.88 -0.75 4.39 4.85 1cpiB1 THR 74 HB 0.04 -0.05 0.15 -0.04 4.32 4.42 1cpiB1 THR 74 HG23 0.06 0.02 -0.17 -0.04 1.22 1.09 1cpiB1 VAL 75 H 0.11 0.75 0.41 -0.55 8.24 8.97 1cpiB1 VAL 75 HA 0.04 0.12 0.88 -0.75 4.13 4.42 1cpiB1 VAL 75 HB 0.07 0.01 0.07 -0.04 2.12 2.22 1cpiB1 VAL 75 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.71 1cpiB1 VAL 75 HG23 0.02 -0.00 -0.27 -0.04 0.95 0.66 1cpiB1 LEU 76 H 0.04 0.60 0.29 -0.55 8.37 8.75 1cpiB1 LEU 76 HA 0.07 0.32 1.01 -0.75 4.35 4.99 1cpiB1 LEU 76 HB2 0.02 -0.03 0.12 -0.04 1.64 1.71 1cpiB1 LEU 76 HB3 0.02 -0.02 -0.08 -0.04 1.64 1.51 1cpiB1 LEU 76 HG 0.03 0.05 -0.05 -0.04 1.64 1.63 1cpiB1 LEU 76 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 1cpiB1 LEU 76 HD23 0.05 0.01 -0.24 -0.04 0.89 0.67 1cpiB1 VAL 77 H 0.03 0.59 0.33 -0.55 8.24 8.65 1cpiB1 VAL 77 HA -0.01 0.31 0.95 -0.75 4.13 4.63 1cpiB1 VAL 77 HB 0.05 -0.04 0.18 -0.04 2.12 2.27 1cpiB1 VAL 77 HG13 -0.05 0.10 -0.06 -0.04 0.97 0.91 1cpiB1 VAL 77 HG23 0.00 0.01 -0.18 -0.04 0.95 0.75 1cpiB1 GLY 78 H -0.03 0.61 0.23 -0.55 8.43 8.70 1cpiB1 GLY 78 HA2 -0.06 0.09 0.55 -0.51 4.01 4.08 1cpiB1 GLY 78 HA3 -0.04 0.10 0.35 -0.51 4.01 3.92 1cpiB1 PRO 79 HA -0.02 0.08 0.57 -0.51 4.44 4.56 1cpiB1 PRO 79 HB2 -0.01 0.03 0.21 -0.04 2.28 2.47 1cpiB1 PRO 79 HB3 -0.02 0.00 0.14 -0.04 2.02 2.10 1cpiB1 PRO 79 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 1cpiB1 PRO 79 HG3 -0.01 0.01 0.13 -0.04 2.03 2.12 1cpiB1 PRO 79 HD2 -0.02 0.31 0.25 -0.04 3.68 4.18 1cpiB1 PRO 79 HD3 -0.03 0.09 0.21 -0.04 3.65 3.88 1cpiB1 THR 80 H -0.02 0.49 -0.16 -0.55 8.28 8.04 1cpiB1 THR 80 HA -0.02 0.17 0.64 -0.75 4.39 4.43 1cpiB1 THR 80 HB -0.02 -0.05 -0.16 -0.04 4.32 4.05 1cpiB1 THR 80 HG23 -0.02 0.02 -0.39 -0.04 1.22 0.79 1cpiB1 PRO 81 HA -0.01 0.11 0.56 -0.51 4.44 4.59 1cpiB1 PRO 81 HB2 -0.01 0.01 0.00 -0.04 2.28 2.24 1cpiB1 PRO 81 HB3 -0.01 0.03 0.08 -0.04 2.02 2.07 1cpiB1 PRO 81 HG2 -0.01 0.00 0.04 -0.04 2.03 2.01 1cpiB1 PRO 81 HG3 -0.01 0.04 0.04 -0.04 2.03 2.05 1cpiB1 PRO 81 HD2 -0.02 0.07 0.19 -0.04 3.68 3.88 1cpiB1 PRO 81 HD3 -0.01 0.20 0.14 -0.04 3.65 3.94 1cpiB1 VAL 82 H -0.01 0.18 -0.16 -0.55 8.24 7.70 1cpiB1 VAL 82 HA -0.01 0.20 0.84 -0.75 4.13 4.40 1cpiB1 VAL 82 HB -0.01 -0.01 -0.21 -0.04 2.12 1.85 1cpiB1 VAL 82 HG13 -0.01 0.02 0.02 -0.04 0.97 0.96 1cpiB1 VAL 82 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.70 1cpiB1 ASN 83 H -0.01 0.20 0.20 -0.55 8.53 8.37 1cpiB1 ASN 83 HA -0.01 0.13 0.77 -0.75 4.76 4.89 1cpiB1 ASN 83 HB2 -0.01 0.17 0.34 -0.04 2.88 3.35 1cpiB1 ASN 83 HB3 -0.01 -0.00 -0.02 -0.04 2.79 2.72 1cpiB1 ASN 83 HD21 -0.01 -0.01 0.06 -0.04 7.03 7.02 1cpiB1 ASN 83 HD22 -0.01 0.40 0.18 -0.04 7.74 8.27 1cpiB1 ILE 84 H -0.01 0.82 0.36 -0.55 8.25 8.88 1cpiB1 ILE 84 HA -0.01 0.20 1.04 -0.75 4.18 4.65 1cpiB1 ILE 84 HB -0.01 -0.01 0.16 -0.04 1.89 1.99 1cpiB1 ILE 84 HG12 -0.02 -0.01 -0.13 -0.04 1.49 1.30 1cpiB1 ILE 84 HG13 -0.01 -0.01 -0.64 -0.04 1.21 0.50 1cpiB1 ILE 84 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.63 1cpiB1 ILE 84 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1cpiB1 ILE 85 H -0.01 0.81 0.27 -0.55 8.25 8.76 1cpiB1 ILE 85 HA -0.00 0.04 0.80 -0.75 4.18 4.26 1cpiB1 ILE 85 HB -0.01 -0.01 0.12 -0.04 1.89 1.95 1cpiB1 ILE 85 HG12 -0.01 -0.03 -0.28 -0.04 1.49 1.13 1cpiB1 ILE 85 HG13 -0.01 0.05 -0.21 -0.04 1.21 1.01 1cpiB1 ILE 85 HG23 -0.01 0.02 -0.17 -0.04 0.93 0.74 1cpiB1 ILE 85 HD13 -0.00 0.01 -0.24 -0.04 0.88 0.61 1cpiB1 GLY 86 H -0.00 0.04 -0.03 -0.55 8.43 7.90 1cpiB1 GLY 86 HA2 -0.01 0.34 0.78 -0.51 4.01 4.61 1cpiB1 GLY 86 HA3 -0.00 0.14 -0.01 -0.51 4.01 3.63 1cpiB1 ARG 87 H -0.00 0.68 0.19 -0.55 8.46 8.77 1cpiB1 ARG 87 HA -0.00 -0.00 0.35 -0.75 4.34 3.93 1cpiB1 ARG 87 HB2 -0.00 0.07 0.17 -0.04 1.90 2.09 1cpiB1 ARG 87 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 1cpiB1 ARG 87 HG2 -0.00 -0.05 0.07 -0.04 1.67 1.65 1cpiB1 ARG 87 HG3 -0.01 0.14 0.10 -0.04 1.67 1.86 1cpiB1 ARG 87 HD2 0.00 -0.05 0.03 -0.04 3.22 3.16 1cpiB1 ARG 87 HD3 -0.00 0.13 0.07 -0.04 3.22 3.38 1cpiB1 ASN 88 H 0.00 0.23 -0.26 -0.55 8.53 7.96 1cpiB1 ASN 88 HA 0.01 0.07 0.37 -0.75 4.76 4.46 1cpiB1 ASN 88 HB2 0.01 -0.02 0.14 -0.04 2.88 2.98 1cpiB1 ASN 88 HB3 0.01 0.12 0.19 -0.04 2.79 3.07 1cpiB1 ASN 88 HD21 0.02 0.28 0.04 -0.04 7.03 7.33 1cpiB1 ASN 88 HD22 0.02 -0.15 0.05 -0.04 7.74 7.62 1cpiB1 LEU 89 H 0.01 0.30 -0.33 -0.55 8.37 7.80 1cpiB1 LEU 89 HA 0.01 0.16 0.76 -0.75 4.35 4.53 1cpiB1 LEU 89 HB2 0.01 -0.05 0.01 -0.04 1.64 1.56 1cpiB1 LEU 89 HB3 0.01 0.06 -0.12 -0.04 1.64 1.54 1cpiB1 LEU 89 HG 0.01 0.03 -0.12 -0.04 1.64 1.52 1cpiB1 LEU 89 HD13 0.02 -0.00 -0.28 -0.04 0.93 0.62 1cpiB1 LEU 89 HD23 0.01 0.00 -0.14 -0.04 0.89 0.72 1cpiB1 LEU 90 H -0.00 0.33 -0.06 -0.55 8.37 8.09 1cpiB1 LEU 90 HA -0.01 0.09 0.30 -0.75 4.35 3.97 1cpiB1 LEU 90 HB2 -0.01 -0.04 -0.03 -0.04 1.64 1.53 1cpiB1 LEU 90 HB3 -0.01 0.06 -0.08 -0.04 1.64 1.56 1cpiB1 LEU 90 HG -0.01 0.12 -0.37 -0.04 1.64 1.34 1cpiB1 LEU 90 HD13 -0.01 -0.01 -0.31 -0.04 0.93 0.55 1cpiB1 LEU 90 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.70 1cpiB1 THR 91 H 0.00 0.55 -0.13 -0.55 8.28 8.15 1cpiB1 THR 91 HA 0.00 0.05 0.39 -0.75 4.39 4.08 1cpiB1 THR 91 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 1cpiB1 THR 91 HG23 0.00 0.01 0.05 -0.04 1.22 1.25 1cpiB1 GLN 92 H 0.01 0.17 -0.55 -0.55 8.47 7.55 1cpiB1 GLN 92 HA 0.02 0.04 0.41 -0.75 4.36 4.08 1cpiB1 GLN 92 HB2 0.02 0.18 0.11 -0.04 2.15 2.41 1cpiB1 GLN 92 HB3 0.02 0.00 0.12 -0.04 2.02 2.13 1cpiB1 GLN 92 HG2 0.02 -0.04 0.08 -0.04 2.40 2.42 1cpiB1 GLN 92 HG3 0.01 0.08 0.10 -0.04 2.39 2.55 1cpiB1 GLN 92 HE21 0.02 0.24 0.06 -0.04 6.97 7.25 1cpiB1 GLN 92 HE22 0.02 0.05 0.15 -0.04 7.69 7.86 1cpiB1 ILE 93 H 0.01 0.26 -0.37 -0.55 8.25 7.60 1cpiB1 ILE 93 HA 0.08 0.20 0.90 -0.75 4.18 4.60 1cpiB1 ILE 93 HB -0.09 -0.01 0.17 -0.04 1.89 1.92 1cpiB1 ILE 93 HG12 -0.03 0.02 0.05 -0.04 1.49 1.49 1cpiB1 ILE 93 HG13 -0.08 0.02 -0.18 -0.04 1.21 0.92 1cpiB1 ILE 93 HG23 0.04 0.04 -0.15 -0.04 0.93 0.81 1cpiB1 ILE 93 HD13 -0.11 -0.02 -0.04 -0.04 0.88 0.67 1cpiB1 GLY 94 H 0.01 0.27 -0.47 -0.55 8.43 7.70 1cpiB1 GLY 94 HA2 0.01 0.02 0.20 -0.51 4.01 3.73 1cpiB1 GLY 94 HA3 0.02 0.03 0.24 -0.51 4.01 3.78 1cpiB1 THR 96 HA 0.00 -0.12 0.15 -0.75 4.39 3.67 1cpiB1 THR 96 HB -0.00 -0.01 -0.04 -0.04 4.32 4.24 1cpiB1 THR 96 HG23 -0.00 0.03 -0.29 -0.04 1.22 0.91 1cpiB1 LEU 97 H 0.02 0.10 0.11 -0.55 8.37 8.05 1cpiB1 LEU 97 HA 0.03 0.15 0.78 -0.75 4.35 4.55 1cpiB1 LEU 97 HB2 0.07 -0.04 0.14 -0.04 1.64 1.77 1cpiB1 LEU 97 HB3 0.14 -0.01 -0.09 -0.04 1.64 1.64 1cpiB1 LEU 97 HG 0.01 0.00 -0.03 -0.04 1.64 1.59 1cpiB1 LEU 97 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1cpiB1 LEU 97 HD23 -0.00 0.02 0.04 -0.04 0.89 0.91 1cpiB1 ASN 98 H 0.07 0.24 0.12 -0.55 8.53 8.42 1cpiB1 ASN 98 HA 0.00 0.17 0.96 -0.75 4.76 5.14 1cpiB1 ASN 98 HB2 0.02 -0.01 0.05 -0.04 2.88 2.90 1cpiB1 ASN 98 HB3 -0.00 -0.01 -0.00 -0.04 2.79 2.73 1cpiB1 ASN 98 HD21 -0.02 0.03 -0.09 -0.04 7.03 6.90 1cpiB1 ASN 98 HD22 -0.03 -0.03 -0.02 -0.04 7.74 7.61 1cpiB1 PHE 99 H -0.18 0.34 0.03 -0.55 8.34 7.98 1cpiB1 PHE 99 HA -0.03 0.14 0.18 -0.75 4.62 4.15 1cpiB1 PHE 99 HB2 -0.04 -0.01 0.09 -0.04 3.15 3.15 1cpiB1 PHE 99 HB3 -0.04 0.16 -0.00 -0.04 3.06 3.13 1cpiB1 PHE 99 HD2 -0.03 -0.01 -0.20 -0.04 7.28 6.99 1cpiB1 PHE 99 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 1cpiB1 PHE 99 HZ -0.02 -0.00 -0.03 -0.04 7.32 7.23