============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 5 0.900 32.066 -31.957 -15.784 -99.200 -91.000 TRP 6 1.040 34.049 -30.441 -22.256 -99.200 -91.000 TRP6 6 1.020 36.219 -31.274 -21.794 -99.200 -91.000 TYR 14 0.840 9.299 -40.088 -14.544 -99.200 -91.000 TRP 21 1.040 17.051 -54.140 -4.631 -99.200 -91.000 TRP6 21 1.020 16.469 -55.412 -6.538 -99.200 -91.000 TYR 27 0.840 12.616 -42.422 -1.503 -99.200 -91.000 TYR 45 0.840 12.353 -33.150 -8.673 -99.200 -91.000 TYR 49 0.840 -3.209 -39.637 -10.644 -99.200 -91.000 PHE 51 1.000 -2.380 -42.586 -16.428 -99.200 -91.000 HIS 71 0.900 31.440 -44.759 -20.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dclC1 VAL 2 HA 0.02 -0.04 0.12 -0.75 4.13 3.48 2dclC1 VAL 2 HB 0.02 -0.01 0.07 -0.04 2.12 2.15 2dclC1 VAL 2 HG13 0.01 -0.00 0.02 -0.04 0.97 0.95 2dclC1 VAL 2 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 2dclC1 GLU 3 H 0.01 0.30 0.05 -0.55 8.60 8.41 2dclC1 GLU 3 HA 0.01 0.13 0.91 -0.75 4.29 4.59 2dclC1 GLU 3 HB2 -0.00 -0.02 -0.06 -0.04 2.09 1.96 2dclC1 GLU 3 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 2dclC1 GLU 3 HG2 -0.02 0.06 -0.02 -0.04 2.34 2.31 2dclC1 GLU 3 HG3 0.01 0.06 0.04 -0.04 2.34 2.40 2dclC1 VAL 4 H 0.02 0.22 0.09 -0.55 8.24 8.02 2dclC1 VAL 4 HA -0.01 -0.01 0.84 -0.75 4.13 4.20 2dclC1 VAL 4 HB 0.06 0.01 0.03 -0.04 2.12 2.18 2dclC1 VAL 4 HG13 0.04 0.03 -0.05 -0.04 0.97 0.95 2dclC1 VAL 4 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.73 2dclC1 GLU 5 H -0.06 0.28 0.25 -0.55 8.60 8.52 2dclC1 GLU 5 HA -0.19 0.08 0.40 -0.75 4.29 3.83 2dclC1 GLU 5 HB2 -0.11 -0.03 0.03 -0.04 2.09 1.94 2dclC1 GLU 5 HB3 -0.15 -0.08 0.09 -0.04 1.99 1.81 2dclC1 GLU 5 HG2 -0.52 -0.00 -0.10 -0.04 2.34 1.67 2dclC1 GLU 5 HG3 -0.22 0.01 0.01 -0.04 2.34 2.10 2dclC1 HIS 6 H -0.01 0.11 0.07 -0.55 8.41 8.04 2dclC1 HIS 6 HA -0.33 0.30 1.05 -0.75 4.63 4.89 2dclC1 HIS 6 HB2 -0.04 -0.06 -0.02 -0.04 3.26 3.10 2dclC1 HIS 6 HB3 -0.01 0.07 -0.10 -0.04 3.20 3.12 2dclC1 HIS 6 HD2 -0.04 -0.02 -0.03 -0.04 6.97 6.83 2dclC1 HIS 6 HE1 -0.18 0.02 0.04 -0.04 7.75 7.58 2dclC1 TRP 7 H 0.13 0.17 0.15 -0.55 7.97 7.88 2dclC1 TRP 7 HA 0.04 0.11 0.71 -0.75 4.62 4.72 2dclC1 TRP 7 HB2 -0.01 -0.01 0.14 -0.04 3.23 3.31 2dclC1 TRP 7 HB3 0.00 0.01 0.05 -0.04 3.23 3.25 2dclC1 TRP 7 HD1 0.03 0.03 -0.11 -0.04 7.22 7.13 2dclC1 TRP 7 HE1 0.02 0.03 -0.03 -0.04 10.20 10.19 2dclC1 TRP 7 HE3 -0.00 -0.04 0.05 -0.04 7.59 7.55 2dclC1 TRP 7 HZ2 0.02 0.02 0.01 -0.04 7.44 7.45 2dclC1 TRP 7 HZ3 0.01 -0.00 0.03 -0.04 7.13 7.12 2dclC1 TRP 7 HH2 0.02 0.01 0.02 -0.04 7.19 7.19 2dclC1 ASN 8 H 0.18 0.15 0.16 -0.55 8.53 8.49 2dclC1 ASN 8 HA 0.08 0.08 0.40 -0.75 4.76 4.56 2dclC1 ASN 8 HB2 0.05 0.02 0.05 -0.04 2.88 2.96 2dclC1 ASN 8 HB3 0.07 0.00 0.08 -0.04 2.79 2.90 2dclC1 ASN 8 HD21 0.02 0.04 0.03 -0.04 7.03 7.08 2dclC1 ASN 8 HD22 0.02 -0.04 0.09 -0.04 7.74 7.76 2dclC1 THR 9 H 0.08 0.16 0.03 -0.55 8.28 8.00 2dclC1 THR 9 HA 0.05 0.24 0.93 -0.75 4.39 4.85 2dclC1 THR 9 HB 0.05 0.03 -0.11 -0.04 4.32 4.25 2dclC1 THR 9 HG23 0.10 -0.03 -0.36 -0.04 1.22 0.88 2dclC1 LEU 10 H 0.03 0.62 0.32 -0.55 8.37 8.80 2dclC1 LEU 10 HA 0.03 0.13 0.76 -0.75 4.35 4.52 2dclC1 LEU 10 HB2 0.03 0.00 -0.09 -0.04 1.64 1.54 2dclC1 LEU 10 HB3 0.02 -0.00 -0.14 -0.04 1.64 1.48 2dclC1 LEU 10 HG 0.03 -0.04 -0.66 -0.04 1.64 0.94 2dclC1 LEU 10 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.79 2dclC1 LEU 10 HD23 0.02 -0.00 -0.17 -0.04 0.89 0.70 2dclC1 ARG 11 H 0.02 0.68 0.23 -0.55 8.46 8.85 2dclC1 ARG 11 HA 0.02 0.26 1.04 -0.75 4.34 4.91 2dclC1 ARG 11 HB2 0.02 -0.05 -0.07 -0.04 1.90 1.76 2dclC1 ARG 11 HB3 0.02 0.07 0.15 -0.04 1.80 2.00 2dclC1 ARG 11 HG2 0.02 -0.00 -0.33 -0.04 1.67 1.31 2dclC1 ARG 11 HG3 0.02 0.00 -0.15 -0.04 1.67 1.51 2dclC1 ARG 11 HD2 0.01 -0.01 -0.10 -0.04 3.22 3.08 2dclC1 ARG 11 HD3 0.01 -0.02 -0.12 -0.04 3.22 3.05 2dclC1 LEU 12 H 0.02 0.82 0.40 -0.55 8.37 9.06 2dclC1 LEU 12 HA 0.02 0.30 0.95 -0.75 4.35 4.87 2dclC1 LEU 12 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 2dclC1 LEU 12 HB3 0.01 -0.03 0.22 -0.04 1.64 1.80 2dclC1 LEU 12 HG 0.01 0.01 -0.37 -0.04 1.64 1.24 2dclC1 LEU 12 HD13 0.02 0.06 -0.02 -0.04 0.93 0.94 2dclC1 LEU 12 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 2dclC1 ARG 13 H 0.05 0.68 0.38 -0.55 8.46 9.01 2dclC1 ARG 13 HA -0.05 0.26 1.03 -0.75 4.34 4.83 2dclC1 ARG 13 HB2 0.15 -0.07 0.06 -0.04 1.90 2.00 2dclC1 ARG 13 HB3 -0.17 -0.00 -0.06 -0.04 1.80 1.53 2dclC1 ARG 13 HG2 -0.03 0.04 -0.19 -0.04 1.67 1.44 2dclC1 ARG 13 HG3 0.02 0.01 -0.55 -0.04 1.67 1.10 2dclC1 ARG 13 HD2 -0.01 -0.00 -0.16 -0.04 3.22 3.01 2dclC1 ARG 13 HD3 0.06 -0.02 -0.13 -0.04 3.22 3.09 2dclC1 ILE 14 H -0.09 0.56 0.31 -0.55 8.25 8.48 2dclC1 ILE 14 HA 0.09 0.24 1.06 -0.75 4.18 4.81 2dclC1 ILE 14 HB -0.03 -0.07 0.21 -0.04 1.89 1.96 2dclC1 ILE 14 HG12 0.00 0.02 -0.08 -0.04 1.49 1.39 2dclC1 ILE 14 HG13 0.01 -0.10 -0.33 -0.04 1.21 0.74 2dclC1 ILE 14 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.73 2dclC1 ILE 14 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.72 2dclC1 TYR 15 H 0.26 0.78 0.42 -0.55 8.29 9.20 2dclC1 TYR 15 HA -0.02 0.26 1.08 -0.75 4.56 5.13 2dclC1 TYR 15 HB2 -0.04 -0.07 0.14 -0.04 3.06 3.05 2dclC1 TYR 15 HB3 -0.05 0.02 -0.02 -0.04 2.98 2.88 2dclC1 TYR 15 HD2 -0.05 0.12 -0.16 -0.04 7.15 7.02 2dclC1 TYR 15 HE2 -0.06 -0.01 -0.14 -0.04 6.85 6.60 2dclC1 ILE 16 H 0.03 0.52 0.37 -0.55 8.25 8.62 2dclC1 ILE 16 HA 0.05 0.17 0.71 -0.75 4.18 4.36 2dclC1 ILE 16 HB 0.05 -0.05 0.12 -0.04 1.89 1.97 2dclC1 ILE 16 HG12 0.02 0.10 -0.12 -0.04 1.49 1.44 2dclC1 ILE 16 HG13 0.04 0.01 -0.29 -0.04 1.21 0.92 2dclC1 ILE 16 HG23 0.04 -0.01 -0.26 -0.04 0.93 0.66 2dclC1 ILE 16 HD13 0.08 -0.02 -0.20 -0.04 0.88 0.69 2dclC1 GLY 17 H 0.05 0.17 0.17 -0.55 8.43 8.27 2dclC1 GLY 17 HA2 0.01 0.27 0.78 -0.51 4.01 4.56 2dclC1 GLY 17 HA3 0.03 0.03 0.31 -0.51 4.01 3.87 2dclC1 GLU 18 H 0.01 0.83 0.18 -0.55 8.60 9.07 2dclC1 GLU 18 HA 0.03 0.01 0.36 -0.75 4.29 3.93 2dclC1 GLU 18 HB2 -0.02 0.15 0.01 -0.04 2.09 2.19 2dclC1 GLU 18 HB3 0.02 -0.09 0.08 -0.04 1.99 1.95 2dclC1 GLU 18 HG2 0.06 -0.01 -0.16 -0.04 2.34 2.18 2dclC1 GLU 18 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 2dclC1 ASN 19 H 0.04 0.04 -0.30 -0.55 8.53 7.77 2dclC1 ASN 19 HA 0.06 0.20 0.66 -0.75 4.76 4.92 2dclC1 ASN 19 HB2 0.04 -0.03 0.02 -0.04 2.88 2.87 2dclC1 ASN 19 HB3 0.04 0.02 0.11 -0.04 2.79 2.91 2dclC1 ASN 19 HD21 0.03 0.04 -0.05 -0.04 7.03 7.01 2dclC1 ASN 19 HD22 0.03 -0.04 -0.01 -0.04 7.74 7.68 2dclC1 ASP 20 H 0.08 0.43 -0.44 -0.55 8.40 7.92 2dclC1 ASP 20 HA 0.07 0.05 0.48 -0.75 4.63 4.48 2dclC1 ASP 20 HB2 0.10 0.08 0.14 -0.04 2.71 2.99 2dclC1 ASP 20 HB3 0.10 0.07 0.09 -0.04 2.70 2.92 2dclC1 LYS 21 H 0.10 0.21 0.27 -0.55 8.42 8.45 2dclC1 LYS 21 HA 0.12 0.15 0.98 -0.75 4.32 4.81 2dclC1 LYS 21 HB2 0.05 -0.03 -0.00 -0.04 1.87 1.85 2dclC1 LYS 21 HB3 0.05 -0.15 -0.09 -0.04 1.79 1.56 2dclC1 LYS 21 HG2 0.06 0.06 -0.39 -0.04 1.46 1.15 2dclC1 LYS 21 HG3 0.06 0.18 -0.55 -0.04 1.46 1.10 2dclC1 LYS 21 HD2 0.02 -0.04 -0.11 -0.04 1.69 1.52 2dclC1 LYS 21 HD3 0.02 -0.00 -0.28 -0.04 1.68 1.38 2dclC1 LYS 21 HE2 0.04 0.11 -0.13 -0.04 2.99 2.98 2dclC1 LYS 21 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.86 2dclC1 TRP 22 H 0.18 0.57 0.10 -0.55 7.97 8.27 2dclC1 TRP 22 HA 0.00 0.13 0.72 -0.75 4.62 4.72 2dclC1 TRP 22 HB2 0.00 0.09 -0.07 -0.04 3.23 3.22 2dclC1 TRP 22 HB3 -0.01 -0.03 0.08 -0.04 3.23 3.24 2dclC1 TRP 22 HD1 -0.01 -0.03 -0.10 -0.04 7.22 7.04 2dclC1 TRP 22 HE1 -0.00 0.00 -0.07 -0.04 10.20 10.09 2dclC1 TRP 22 HE3 0.01 0.09 0.15 -0.04 7.59 7.80 2dclC1 TRP 22 HZ2 -0.00 -0.01 -0.05 -0.04 7.44 7.33 2dclC1 TRP 22 HZ3 0.01 0.13 0.06 -0.04 7.13 7.28 2dclC1 TRP 22 HH2 0.00 0.01 -0.07 -0.04 7.19 7.09 2dclC1 GLU 23 H -0.39 0.19 0.08 -0.55 8.60 7.93 2dclC1 GLU 23 HA -0.27 0.05 0.34 -0.75 4.29 3.65 2dclC1 GLU 23 HB2 -0.13 0.25 0.07 -0.04 2.09 2.23 2dclC1 GLU 23 HB3 -0.15 0.01 0.23 -0.04 1.99 2.04 2dclC1 GLU 23 HG2 -0.47 0.00 0.03 -0.04 2.34 1.86 2dclC1 GLU 23 HG3 -1.18 -0.04 -0.19 -0.04 2.34 0.89 2dclC1 GLY 24 H -0.07 0.05 -0.12 -0.55 8.43 7.74 2dclC1 GLY 24 HA2 -0.02 0.01 0.26 -0.51 4.01 3.75 2dclC1 GLY 24 HA3 -0.03 0.12 0.38 -0.51 4.01 3.97 2dclC1 ARG 25 H 0.03 0.20 -0.68 -0.55 8.46 7.46 2dclC1 ARG 25 HA 0.01 0.26 0.94 -0.75 4.34 4.79 2dclC1 ARG 25 HB2 0.07 0.13 -0.03 -0.04 1.90 2.02 2dclC1 ARG 25 HB3 0.01 0.00 -0.09 -0.04 1.80 1.68 2dclC1 ARG 25 HG2 -0.00 0.03 -0.06 -0.04 1.67 1.59 2dclC1 ARG 25 HG3 0.01 0.09 -0.10 -0.04 1.67 1.63 2dclC1 ARG 25 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 2dclC1 ARG 25 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2dclC1 PRO 26 HA 0.04 0.30 0.51 -0.51 4.44 4.78 2dclC1 PRO 26 HB2 -0.28 -0.15 0.20 -0.04 2.28 2.01 2dclC1 PRO 26 HB3 -0.04 0.13 0.13 -0.04 2.02 2.19 2dclC1 PRO 26 HG2 -0.05 0.03 0.10 -0.04 2.03 2.07 2dclC1 PRO 26 HG3 0.00 0.11 0.07 -0.04 2.03 2.18 2dclC1 PRO 26 HD2 -0.06 0.07 0.19 -0.04 3.68 3.84 2dclC1 PRO 26 HD3 -0.01 0.22 0.22 -0.04 3.65 4.04 2dclC1 LEU 27 H 0.10 0.61 0.24 -0.55 8.37 8.78 2dclC1 LEU 27 HA 0.10 0.04 0.22 -0.75 4.35 3.96 2dclC1 LEU 27 HB2 0.15 0.02 -0.28 -0.04 1.64 1.49 2dclC1 LEU 27 HB3 0.12 0.03 -0.08 -0.04 1.64 1.67 2dclC1 LEU 27 HG 0.04 -0.06 -0.35 -0.04 1.64 1.22 2dclC1 LEU 27 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 2dclC1 LEU 27 HD23 0.06 0.02 -0.06 -0.04 0.89 0.87 2dclC1 TYR 28 H 0.22 0.19 -0.29 -0.55 8.29 7.87 2dclC1 TYR 28 HA -0.02 0.07 0.35 -0.75 4.56 4.21 2dclC1 TYR 28 HB2 -0.01 0.01 -0.06 -0.04 3.06 2.95 2dclC1 TYR 28 HB3 -0.00 0.05 -0.03 -0.04 2.98 2.96 2dclC1 TYR 28 HD2 -0.00 0.02 -0.16 -0.04 7.15 6.97 2dclC1 TYR 28 HE2 -0.00 0.04 -0.04 -0.04 6.85 6.81 2dclC1 LYS 29 H -0.70 0.26 -0.16 -0.55 8.42 7.26 2dclC1 LYS 29 HA -0.25 0.03 0.38 -0.75 4.32 3.73 2dclC1 LYS 29 HB2 -0.26 0.14 0.07 -0.04 1.87 1.78 2dclC1 LYS 29 HB3 -0.21 -0.01 0.03 -0.04 1.79 1.56 2dclC1 LYS 29 HG2 -0.69 -0.01 0.01 -0.04 1.46 0.73 2dclC1 LYS 29 HG3 -1.09 -0.03 0.06 -0.04 1.46 0.35 2dclC1 LYS 29 HD2 -0.20 0.03 0.05 -0.04 1.69 1.53 2dclC1 LYS 29 HD3 -0.16 -0.00 0.01 -0.04 1.68 1.49 2dclC1 LYS 29 HE2 -0.08 -0.01 0.00 -0.04 2.99 2.86 2dclC1 LYS 29 HE3 -0.10 0.01 0.03 -0.04 2.99 2.88 2dclC1 VAL 30 H -0.09 0.43 -0.32 -0.55 8.24 7.71 2dclC1 VAL 30 HA -0.02 0.02 0.33 -0.75 4.13 3.70 2dclC1 VAL 30 HB -0.01 0.15 0.04 -0.04 2.12 2.26 2dclC1 VAL 30 HG13 0.08 -0.01 -0.09 -0.04 0.97 0.90 2dclC1 VAL 30 HG23 0.09 0.08 -0.19 -0.04 0.95 0.88 2dclC1 ILE 31 H -0.04 0.58 -0.14 -0.55 8.25 8.10 2dclC1 ILE 31 HA -0.08 0.02 0.35 -0.75 4.18 3.72 2dclC1 ILE 31 HB 0.01 0.08 0.12 -0.04 1.89 2.06 2dclC1 ILE 31 HG12 -0.11 -0.03 -0.04 -0.04 1.49 1.26 2dclC1 ILE 31 HG13 -0.07 0.23 0.00 -0.04 1.21 1.33 2dclC1 ILE 31 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.64 2dclC1 ILE 31 HD13 -0.02 -0.03 -0.16 -0.04 0.88 0.63 2dclC1 VAL 32 H -0.01 0.67 -0.13 -0.55 8.24 8.23 2dclC1 VAL 32 HA -0.00 -0.01 0.30 -0.75 4.13 3.66 2dclC1 VAL 32 HB -0.01 0.09 0.11 -0.04 2.12 2.27 2dclC1 VAL 32 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 2dclC1 VAL 32 HG23 0.07 0.02 -0.05 -0.04 0.95 0.94 2dclC1 GLU 33 H -0.03 0.55 -0.34 -0.55 8.60 8.24 2dclC1 GLU 33 HA -0.02 -0.01 0.39 -0.75 4.29 3.90 2dclC1 GLU 33 HB2 -0.03 0.14 0.13 -0.04 2.09 2.29 2dclC1 GLU 33 HB3 -0.02 0.12 0.13 -0.04 1.99 2.19 2dclC1 GLU 33 HG2 -0.01 -0.03 -0.11 -0.04 2.34 2.16 2dclC1 GLU 33 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.27 2dclC1 LYS 34 H -0.03 0.58 -0.08 -0.55 8.42 8.34 2dclC1 LYS 34 HA -0.02 -0.00 0.39 -0.75 4.32 3.94 2dclC1 LYS 34 HB2 -0.05 0.16 0.14 -0.04 1.87 2.08 2dclC1 LYS 34 HB3 -0.05 0.01 -0.04 -0.04 1.79 1.68 2dclC1 LYS 34 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.39 2dclC1 LYS 34 HG3 -0.05 0.02 -0.04 -0.04 1.46 1.35 2dclC1 LYS 34 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.54 2dclC1 LYS 34 HD3 -0.02 -0.06 0.09 -0.04 1.68 1.66 2dclC1 LYS 34 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2dclC1 LYS 34 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.92 2dclC1 LEU 35 H -0.03 0.59 -0.20 -0.55 8.37 8.19 2dclC1 LEU 35 HA -0.02 -0.02 0.34 -0.75 4.35 3.89 2dclC1 LEU 35 HB2 -0.01 0.17 0.08 -0.04 1.64 1.84 2dclC1 LEU 35 HB3 -0.01 -0.06 -0.09 -0.04 1.64 1.44 2dclC1 LEU 35 HG -0.03 0.18 -0.04 -0.04 1.64 1.72 2dclC1 LEU 35 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 2dclC1 LEU 35 HD23 -0.02 -0.03 -0.06 -0.04 0.89 0.75 2dclC1 ARG 36 H -0.01 0.52 -0.23 -0.55 8.46 8.19 2dclC1 ARG 36 HA -0.01 0.03 0.39 -0.75 4.34 4.00 2dclC1 ARG 36 HB2 -0.01 0.12 0.15 -0.04 1.90 2.12 2dclC1 ARG 36 HB3 -0.01 0.08 0.14 -0.04 1.80 1.96 2dclC1 ARG 36 HG2 -0.01 -0.01 -0.06 -0.04 1.67 1.56 2dclC1 ARG 36 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.62 2dclC1 ARG 36 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2dclC1 ARG 36 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2dclC1 GLU 37 H -0.01 0.59 -0.03 -0.55 8.60 8.60 2dclC1 GLU 37 HA -0.01 -0.02 0.35 -0.75 4.29 3.86 2dclC1 GLU 37 HB2 -0.01 0.10 0.18 -0.04 2.09 2.32 2dclC1 GLU 37 HB3 -0.01 -0.05 -0.02 -0.04 1.99 1.87 2dclC1 GLU 37 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 2dclC1 GLU 37 HG3 -0.01 0.07 0.06 -0.04 2.34 2.42 2dclC1 MET 38 H -0.01 0.62 -0.21 -0.55 8.47 8.32 2dclC1 MET 38 HA -0.01 -0.01 0.39 -0.75 4.52 4.14 2dclC1 MET 38 HB2 -0.02 0.06 0.05 -0.04 2.15 2.19 2dclC1 MET 38 HB3 -0.02 -0.10 0.02 -0.04 2.03 1.89 2dclC1 MET 38 HG2 -0.02 -0.07 -0.01 -0.04 2.63 2.49 2dclC1 MET 38 HG3 -0.02 0.38 0.03 -0.04 2.56 2.92 2dclC1 MET 38 HE3 -0.04 -0.02 -0.50 -0.04 2.10 1.50 2dclC1 GLY 39 H -0.01 0.45 -0.46 -0.55 8.43 7.87 2dclC1 GLY 39 HA2 -0.00 0.07 0.27 -0.51 4.01 3.84 2dclC1 GLY 39 HA3 -0.00 0.04 0.63 -0.51 4.01 4.17 2dclC1 ILE 40 H -0.01 0.49 0.06 -0.55 8.25 8.24 2dclC1 ILE 40 HA 0.00 -0.04 0.38 -0.75 4.18 3.76 2dclC1 ILE 40 HB -0.01 0.24 0.07 -0.04 1.89 2.15 2dclC1 ILE 40 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.38 2dclC1 ILE 40 HG13 -0.00 -0.12 -0.02 -0.04 1.21 1.03 2dclC1 ILE 40 HG23 -0.00 -0.06 -0.20 -0.04 0.93 0.63 2dclC1 ILE 40 HD13 -0.01 0.03 -0.11 -0.04 0.88 0.75 2dclC1 ALA 41 H 0.01 0.01 0.18 -0.55 8.40 8.06 2dclC1 ALA 41 HA 0.02 0.08 0.36 -0.75 4.34 4.05 2dclC1 ALA 41 HB3 0.04 0.01 0.19 -0.04 1.41 1.60 2dclC1 GLY 42 H 0.01 0.15 -0.19 -0.55 8.43 7.85 2dclC1 GLY 42 HA2 -0.00 0.11 0.28 -0.51 4.01 3.89 2dclC1 GLY 42 HA3 -0.00 0.05 0.49 -0.51 4.01 4.04 2dclC1 ALA 43 H -0.01 0.30 0.20 -0.55 8.40 8.34 2dclC1 ALA 43 HA -0.00 0.28 0.65 -0.75 4.34 4.52 2dclC1 ALA 43 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.30 2dclC1 THR 44 H -0.02 0.61 0.38 -0.55 8.28 8.70 2dclC1 THR 44 HA -0.13 0.16 0.91 -0.75 4.39 4.58 2dclC1 THR 44 HB -0.08 -0.04 0.07 -0.04 4.32 4.23 2dclC1 THR 44 HG23 -0.52 0.01 -0.08 -0.04 1.22 0.59 2dclC1 VAL 45 H -0.21 0.21 0.17 -0.55 8.24 7.86 2dclC1 VAL 45 HA -0.09 0.39 1.29 -0.75 4.13 4.97 2dclC1 VAL 45 HB -0.08 -0.02 0.08 -0.04 2.12 2.06 2dclC1 VAL 45 HG13 -0.20 0.00 -0.20 -0.04 0.97 0.53 2dclC1 VAL 45 HG23 0.04 -0.01 -0.17 -0.04 0.95 0.76 2dclC1 TYR 46 H 0.10 0.72 0.41 -0.55 8.29 8.97 2dclC1 TYR 46 HA -0.07 0.20 0.99 -0.75 4.56 4.93 2dclC1 TYR 46 HB2 -0.10 -0.08 0.01 -0.04 3.06 2.84 2dclC1 TYR 46 HB3 -0.06 0.03 0.01 -0.04 2.98 2.92 2dclC1 TYR 46 HD2 -0.07 0.11 -0.02 -0.04 7.15 7.12 2dclC1 TYR 46 HE2 -0.04 -0.00 -0.08 -0.04 6.85 6.68 2dclC1 ARG 47 H 0.05 0.25 0.18 -0.55 8.46 8.38 2dclC1 ARG 47 HA -0.05 0.31 1.05 -0.75 4.34 4.89 2dclC1 ARG 47 HB2 -0.09 -0.04 -0.01 -0.04 1.90 1.72 2dclC1 ARG 47 HB3 -0.02 -0.05 0.15 -0.04 1.80 1.83 2dclC1 ARG 47 HG2 -0.01 0.07 -0.09 -0.04 1.67 1.60 2dclC1 ARG 47 HG3 -0.04 0.14 0.06 -0.04 1.67 1.79 2dclC1 ARG 47 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2dclC1 ARG 47 HD3 -0.07 -0.04 -0.02 -0.04 3.22 3.06 2dclC1 GLY 48 H -0.01 0.56 0.15 -0.55 8.43 8.58 2dclC1 GLY 48 HA2 0.03 0.11 0.69 -0.51 4.01 4.32 2dclC1 GLY 48 HA3 0.02 0.01 0.35 -0.51 4.01 3.89 2dclC1 ILE 49 H 0.06 0.11 0.21 -0.55 8.25 8.09 2dclC1 ILE 49 HA 0.05 0.23 0.91 -0.75 4.18 4.61 2dclC1 ILE 49 HB 0.06 0.01 0.14 -0.04 1.89 2.07 2dclC1 ILE 49 HG12 0.07 -0.05 0.11 -0.04 1.49 1.58 2dclC1 ILE 49 HG13 0.12 0.05 -0.16 -0.04 1.21 1.17 2dclC1 ILE 49 HG23 0.04 0.01 -0.02 -0.04 0.93 0.91 2dclC1 ILE 49 HD13 0.04 -0.00 0.00 -0.04 0.88 0.88 2dclC1 TYR 50 H 0.11 0.11 0.09 -0.55 8.29 8.06 2dclC1 TYR 50 HA 0.04 0.17 0.44 -0.75 4.56 4.45 2dclC1 TYR 50 HB2 0.04 0.17 -0.02 -0.04 3.06 3.20 2dclC1 TYR 50 HB3 0.04 -0.09 -0.10 -0.04 2.98 2.78 2dclC1 TYR 50 HD2 0.07 0.02 -0.13 -0.04 7.15 7.07 2dclC1 TYR 50 HE2 0.20 -0.02 -0.06 -0.04 6.85 6.93 2dclC1 GLY 51 H -1.17 0.37 0.17 -0.55 8.43 7.26 2dclC1 GLY 51 HA2 -0.18 0.05 0.44 -0.51 4.01 3.80 2dclC1 GLY 51 HA3 -0.19 0.04 0.33 -0.51 4.01 3.69 2dclC1 PHE 52 H -0.28 0.31 0.19 -0.55 8.34 8.01 2dclC1 PHE 52 HA -0.12 0.12 0.53 -0.75 4.62 4.40 2dclC1 PHE 52 HB2 -0.02 0.01 0.11 -0.04 3.15 3.21 2dclC1 PHE 52 HB3 -0.07 0.01 -0.22 -0.04 3.06 2.73 2dclC1 PHE 52 HD2 0.15 0.09 -0.13 -0.04 7.28 7.34 2dclC1 PHE 52 HE2 0.05 0.00 -0.04 -0.04 7.38 7.36 2dclC1 PHE 52 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 2dclC1 GLY 53 H 0.14 0.14 0.01 -0.55 8.43 8.18 2dclC1 GLY 53 HA2 -0.18 0.20 0.86 -0.51 4.01 4.39 2dclC1 GLY 53 HA3 -0.03 0.05 0.33 -0.51 4.01 3.85 2dclC1 LYS 54 H 0.02 0.18 0.05 -0.55 8.42 8.11 2dclC1 LYS 54 HA 0.08 0.19 0.46 -0.75 4.32 4.29 2dclC1 LYS 54 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 2dclC1 LYS 54 HB3 0.02 0.02 0.13 -0.04 1.79 1.92 2dclC1 LYS 54 HG2 0.03 0.01 0.07 -0.04 1.46 1.53 2dclC1 LYS 54 HG3 0.03 0.01 0.06 -0.04 1.46 1.51 2dclC1 LYS 54 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 2dclC1 LYS 54 HD3 0.01 0.01 0.05 -0.04 1.68 1.70 2dclC1 LYS 54 HE2 0.02 0.01 0.03 -0.04 2.99 3.00 2dclC1 LYS 54 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 2dclC1 ILE 64 HA 0.02 -0.08 0.26 -0.75 4.18 3.63 2dclC1 ILE 64 HB 0.02 -0.03 0.04 -0.04 1.89 1.87 2dclC1 ILE 64 HG12 0.02 0.02 0.13 -0.04 1.49 1.62 2dclC1 ILE 64 HG13 0.02 -0.02 0.11 -0.04 1.21 1.28 2dclC1 ILE 64 HG23 0.01 -0.01 0.03 -0.04 0.93 0.93 2dclC1 ILE 64 HD13 0.02 -0.00 0.03 -0.04 0.88 0.88 2dclC1 ARG 65 H 0.02 0.22 0.09 -0.55 8.46 8.24 2dclC1 ARG 65 HA 0.02 0.08 0.80 -0.75 4.34 4.49 2dclC1 ARG 65 HB2 0.02 0.06 -0.21 -0.04 1.90 1.73 2dclC1 ARG 65 HB3 0.02 0.02 -0.05 -0.04 1.80 1.75 2dclC1 ARG 65 HG2 0.01 0.03 -0.01 -0.04 1.67 1.66 2dclC1 ARG 65 HG3 0.02 -0.02 0.08 -0.04 1.67 1.71 2dclC1 ARG 65 HD2 0.02 0.08 -0.08 -0.04 3.22 3.19 2dclC1 ARG 65 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 2dclC1 LEU 66 H 0.02 0.12 0.12 -0.55 8.37 8.09 2dclC1 LEU 66 HA 0.02 0.06 0.45 -0.75 4.35 4.13 2dclC1 LEU 66 HB2 0.02 0.04 0.15 -0.04 1.64 1.81 2dclC1 LEU 66 HB3 0.02 -0.20 -0.00 -0.04 1.64 1.42 2dclC1 LEU 66 HG 0.02 0.05 0.04 -0.04 1.64 1.71 2dclC1 LEU 66 HD13 0.02 0.02 0.01 -0.04 0.93 0.93 2dclC1 LEU 66 HD23 0.02 0.00 0.04 -0.04 0.89 0.91 2dclC1 SER 67 H 0.03 0.15 0.22 -0.55 8.46 8.31 2dclC1 SER 67 HA 0.01 0.23 0.51 -0.75 4.49 4.48 2dclC1 SER 67 HB2 0.14 0.04 0.13 -0.04 3.95 4.21 2dclC1 SER 67 HB3 0.06 0.04 0.15 -0.04 3.93 4.15 2dclC1 THR 68 H 0.03 -0.04 -0.31 -0.55 8.28 7.41 2dclC1 THR 68 HA 0.05 0.22 0.63 -0.75 4.39 4.53 2dclC1 THR 68 HB 0.03 0.03 0.10 -0.04 4.32 4.43 2dclC1 THR 68 HG23 0.04 0.01 -0.01 -0.04 1.22 1.21 2dclC1 ASP 69 H 0.01 0.35 -0.60 -0.55 8.40 7.60 2dclC1 ASP 69 HA 0.02 0.03 0.55 -0.75 4.63 4.47 2dclC1 ASP 69 HB2 0.02 -0.13 0.08 -0.04 2.71 2.63 2dclC1 ASP 69 HB3 0.00 0.28 0.16 -0.04 2.70 3.10 2dclC1 LEU 70 H 0.01 0.23 0.08 -0.55 8.37 8.15 2dclC1 LEU 70 HA -0.02 0.10 0.14 -0.75 4.35 3.82 2dclC1 LEU 70 HB2 -0.00 -0.12 0.05 -0.04 1.64 1.53 2dclC1 LEU 70 HB3 -0.00 0.25 0.02 -0.04 1.64 1.87 2dclC1 LEU 70 HG 0.02 0.02 0.09 -0.04 1.64 1.73 2dclC1 LEU 70 HD13 0.02 0.02 0.05 -0.04 0.93 0.98 2dclC1 LEU 70 HD23 0.04 -0.03 -0.17 -0.04 0.89 0.70 2dclC1 PRO 71 HA -0.01 0.23 0.60 -0.51 4.44 4.74 2dclC1 PRO 71 HB2 0.00 -0.12 -0.03 -0.04 2.28 2.10 2dclC1 PRO 71 HB3 0.02 0.06 0.00 -0.04 2.02 2.06 2dclC1 PRO 71 HG2 -0.03 0.23 -0.43 -0.04 2.03 1.76 2dclC1 PRO 71 HG3 -0.08 0.08 -0.22 -0.04 2.03 1.77 2dclC1 PRO 71 HD2 -0.00 0.05 -0.16 -0.04 3.68 3.53 2dclC1 PRO 71 HD3 -0.04 0.17 -0.10 -0.04 3.65 3.63 2dclC1 ILE 72 H -0.03 0.59 0.31 -0.55 8.25 8.57 2dclC1 ILE 72 HA -0.11 0.33 1.07 -0.75 4.18 4.71 2dclC1 ILE 72 HB -0.08 -0.05 -0.11 -0.04 1.89 1.61 2dclC1 ILE 72 HG12 -0.12 -0.01 -0.35 -0.04 1.49 0.97 2dclC1 ILE 72 HG13 -0.29 -0.04 -0.12 -0.04 1.21 0.72 2dclC1 ILE 72 HG23 -0.26 -0.01 -0.26 -0.04 0.93 0.35 2dclC1 ILE 72 HD13 -0.37 0.02 0.01 -0.04 0.88 0.49 2dclC1 ILE 73 H -0.05 0.55 0.23 -0.55 8.25 8.43 2dclC1 ILE 73 HA -0.25 0.47 1.26 -0.75 4.18 4.91 2dclC1 ILE 73 HB -0.08 -0.09 0.09 -0.04 1.89 1.76 2dclC1 ILE 73 HG12 -0.46 0.01 -0.12 -0.04 1.49 0.87 2dclC1 ILE 73 HG13 -0.44 0.06 -0.24 -0.04 1.21 0.55 2dclC1 ILE 73 HG23 -0.52 0.01 -0.20 -0.04 0.93 0.18 2dclC1 ILE 73 HD13 -0.07 -0.02 -0.28 -0.04 0.88 0.46 2dclC1 VAL 74 H -0.10 0.58 0.32 -0.55 8.24 8.49 2dclC1 VAL 74 HA -0.00 0.17 0.90 -0.75 4.13 4.44 2dclC1 VAL 74 HB -0.02 -0.04 0.16 -0.04 2.12 2.18 2dclC1 VAL 74 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.71 2dclC1 VAL 74 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 2dclC1 GLU 75 H 0.04 0.86 0.40 -0.55 8.60 9.35 2dclC1 GLU 75 HA 0.01 0.39 1.17 -0.75 4.29 5.11 2dclC1 GLU 75 HB2 0.14 -0.04 -0.05 -0.04 2.09 2.11 2dclC1 GLU 75 HB3 0.20 -0.01 0.16 -0.04 1.99 2.30 2dclC1 GLU 75 HG2 0.06 -0.07 -0.35 -0.04 2.34 1.94 2dclC1 GLU 75 HG3 0.04 0.10 -0.09 -0.04 2.34 2.35 2dclC1 VAL 76 H 0.01 0.67 0.36 -0.55 8.24 8.74 2dclC1 VAL 76 HA 0.01 0.21 1.02 -0.75 4.13 4.61 2dclC1 VAL 76 HB 0.01 -0.07 0.10 -0.04 2.12 2.11 2dclC1 VAL 76 HG13 0.01 0.04 -0.18 -0.04 0.97 0.80 2dclC1 VAL 76 HG23 -0.00 0.02 -0.19 -0.04 0.95 0.74 2dclC1 VAL 77 H 0.02 0.27 0.04 -0.55 8.24 8.02 2dclC1 VAL 77 HA 0.03 0.41 1.03 -0.75 4.13 4.85 2dclC1 VAL 77 HB 0.02 -0.01 0.03 -0.04 2.12 2.12 2dclC1 VAL 77 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.72 2dclC1 VAL 77 HG23 0.03 -0.01 -0.22 -0.04 0.95 0.71 2dclC1 ASP 78 H 0.03 0.56 0.31 -0.55 8.40 8.75 2dclC1 ASP 78 HA 0.04 0.11 0.59 -0.75 4.63 4.61 2dclC1 ASP 78 HB2 0.02 0.03 -0.39 -0.04 2.71 2.33 2dclC1 ASP 78 HB3 0.01 0.05 -0.10 -0.04 2.70 2.62 2dclC1 ARG 79 H -0.01 0.12 0.19 -0.55 8.46 8.20 2dclC1 ARG 79 HA 0.01 0.36 0.58 -0.75 4.34 4.53 2dclC1 ARG 79 HB2 -0.13 0.04 0.19 -0.04 1.90 1.96 2dclC1 ARG 79 HB3 -0.02 -0.14 0.10 -0.04 1.80 1.70 2dclC1 ARG 79 HG2 0.01 -0.16 0.10 -0.04 1.67 1.58 2dclC1 ARG 79 HG3 0.01 0.30 0.23 -0.04 1.67 2.16 2dclC1 ARG 79 HD2 -0.31 0.00 0.10 -0.04 3.22 2.97 2dclC1 ARG 79 HD3 -0.12 -0.01 0.07 -0.04 3.22 3.12 2dclC1 GLY 80 H 0.04 0.42 0.31 -0.55 8.43 8.65 2dclC1 GLY 80 HA2 0.04 0.08 0.34 -0.51 4.01 3.96 2dclC1 GLY 80 HA3 0.04 0.08 0.37 -0.51 4.01 4.00 2dclC1 HIS 81 H 0.12 0.15 -0.02 -0.55 8.41 8.11 2dclC1 HIS 81 HA -0.00 0.09 0.44 -0.75 4.63 4.41 2dclC1 HIS 81 HB2 0.00 -0.01 0.13 -0.04 3.26 3.34 2dclC1 HIS 81 HB3 -0.00 0.06 -0.03 -0.04 3.20 3.18 2dclC1 HIS 81 HD2 0.00 0.03 -0.01 -0.04 6.97 6.95 2dclC1 HIS 81 HE1 -0.00 0.02 -0.00 -0.04 7.75 7.73 2dclC1 ASN 82 H 0.07 0.11 -0.36 -0.55 8.53 7.80 2dclC1 ASN 82 HA -0.02 0.10 0.39 -0.75 4.76 4.49 2dclC1 ASN 82 HB2 0.01 0.13 0.08 -0.04 2.88 3.06 2dclC1 ASN 82 HB3 0.00 0.01 -0.06 -0.04 2.79 2.70 2dclC1 ASN 82 HD21 -0.00 0.10 0.01 -0.04 7.03 7.10 2dclC1 ASN 82 HD22 0.00 -0.06 0.02 -0.04 7.74 7.66 2dclC1 ILE 83 H 0.02 0.46 -0.18 -0.55 8.25 8.00 2dclC1 ILE 83 HA 0.00 0.02 0.45 -0.75 4.18 3.89 2dclC1 ILE 83 HB 0.02 0.11 0.05 -0.04 1.89 2.03 2dclC1 ILE 83 HG12 0.01 -0.11 -0.18 -0.04 1.49 1.17 2dclC1 ILE 83 HG13 0.02 0.12 -0.20 -0.04 1.21 1.11 2dclC1 ILE 83 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 2dclC1 ILE 83 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.69 2dclC1 GLU 84 H 0.02 0.50 -0.20 -0.55 8.60 8.38 2dclC1 GLU 84 HA 0.00 0.01 0.35 -0.75 4.29 3.90 2dclC1 GLU 84 HB2 0.07 0.07 0.13 -0.04 2.09 2.33 2dclC1 GLU 84 HB3 -0.03 0.16 0.19 -0.04 1.99 2.26 2dclC1 GLU 84 HG2 -0.01 0.01 -0.08 -0.04 2.34 2.22 2dclC1 GLU 84 HG3 0.02 -0.02 0.02 -0.04 2.34 2.31 2dclC1 LYS 85 H -0.07 0.57 -0.15 -0.55 8.42 8.22 2dclC1 LYS 85 HA -0.07 -0.00 0.34 -0.75 4.32 3.84 2dclC1 LYS 85 HB2 -0.06 0.11 0.16 -0.04 1.87 2.03 2dclC1 LYS 85 HB3 -0.06 -0.01 -0.01 -0.04 1.79 1.66 2dclC1 LYS 85 HG2 -0.14 -0.03 0.02 -0.04 1.46 1.27 2dclC1 LYS 85 HG3 -0.23 0.00 0.07 -0.04 1.46 1.26 2dclC1 LYS 85 HD2 -0.10 -0.04 -0.13 -0.04 1.69 1.37 2dclC1 LYS 85 HD3 -0.09 0.02 -0.03 -0.04 1.68 1.54 2dclC1 LYS 85 HE2 -0.23 0.00 -0.03 -0.04 2.99 2.69 2dclC1 LYS 85 HE3 -0.72 -0.01 -0.03 -0.04 2.99 2.19 2dclC1 VAL 86 H -0.03 0.47 -0.24 -0.55 8.24 7.89 2dclC1 VAL 86 HA -0.04 0.03 0.38 -0.75 4.13 3.75 2dclC1 VAL 86 HB -0.02 0.06 0.16 -0.04 2.12 2.29 2dclC1 VAL 86 HG13 -0.03 -0.02 -0.19 -0.04 0.97 0.69 2dclC1 VAL 86 HG23 -0.02 0.09 0.00 -0.04 0.95 0.98 2dclC1 VAL 87 H -0.02 0.70 -0.04 -0.55 8.24 8.32 2dclC1 VAL 87 HA -0.03 -0.04 0.32 -0.75 4.13 3.62 2dclC1 VAL 87 HB -0.01 0.14 0.10 -0.04 2.12 2.30 2dclC1 VAL 87 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.81 2dclC1 VAL 87 HG23 -0.00 0.05 0.00 -0.04 0.95 0.96 2dclC1 ASN 88 H -0.03 0.48 -0.38 -0.55 8.53 8.05 2dclC1 ASN 88 HA -0.03 -0.02 0.39 -0.75 4.76 4.35 2dclC1 ASN 88 HB2 -0.03 -0.02 0.06 -0.04 2.88 2.84 2dclC1 ASN 88 HB3 -0.04 0.20 0.12 -0.04 2.79 3.03 2dclC1 ASN 88 HD21 -0.02 -0.04 0.03 -0.04 7.03 6.96 2dclC1 ASN 88 HD22 -0.02 -0.01 0.11 -0.04 7.74 7.77 2dclC1 VAL 89 H -0.05 0.46 -0.31 -0.55 8.24 7.79 2dclC1 VAL 89 HA -0.06 0.06 0.52 -0.75 4.13 3.90 2dclC1 VAL 89 HB -0.06 0.13 0.16 -0.04 2.12 2.31 2dclC1 VAL 89 HG13 -0.08 -0.03 -0.12 -0.04 0.97 0.71 2dclC1 VAL 89 HG23 -0.04 0.02 -0.00 -0.04 0.95 0.89 2dclC1 ILE 90 H -0.08 0.38 -0.05 -0.55 8.25 7.95 2dclC1 ILE 90 HA -0.22 0.15 0.68 -0.75 4.18 4.04 2dclC1 ILE 90 HB -0.13 -0.08 0.02 -0.04 1.89 1.67 2dclC1 ILE 90 HG12 -0.06 0.15 -0.01 -0.04 1.49 1.54 2dclC1 ILE 90 HG13 -0.06 0.02 -0.36 -0.04 1.21 0.77 2dclC1 ILE 90 HG23 -0.09 0.05 -0.08 -0.04 0.93 0.77 2dclC1 ILE 90 HD13 -0.04 -0.03 -0.14 -0.04 0.88 0.63 2dclC1 LYS 91 H -0.07 0.39 -0.15 -0.55 8.42 8.04 2dclC1 LYS 91 HA -0.05 -0.03 0.40 -0.75 4.32 3.89 2dclC1 LYS 91 HB2 -0.04 0.13 0.11 -0.04 1.87 2.02 2dclC1 LYS 91 HB3 -0.02 -0.04 -0.05 -0.04 1.79 1.63 2dclC1 LYS 91 HG2 -0.02 -0.08 0.05 -0.04 1.46 1.37 2dclC1 LYS 91 HG3 -0.03 0.17 0.07 -0.04 1.46 1.63 2dclC1 LYS 91 HD2 -0.02 0.05 -0.00 -0.04 1.69 1.68 2dclC1 LYS 91 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2dclC1 LYS 91 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2dclC1 LYS 91 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2dclC1 PRO 92 HA 0.00 0.04 0.34 -0.51 4.44 4.31 2dclC1 PRO 92 HB2 -0.16 0.05 -0.07 -0.04 2.28 2.06 2dclC1 PRO 92 HB3 0.06 -0.02 0.05 -0.04 2.02 2.07 2dclC1 PRO 92 HG2 -0.03 0.08 0.02 -0.04 2.03 2.06 2dclC1 PRO 92 HG3 -0.01 -0.02 0.01 -0.04 2.03 1.98 2dclC1 PRO 92 HD2 -0.13 0.24 -0.40 -0.04 3.68 3.35 2dclC1 PRO 92 HD3 -0.06 0.10 -0.02 -0.04 3.65 3.64 2dclC1 MET 93 H -0.31 0.37 -0.58 -0.55 8.47 7.40 2dclC1 MET 93 HA -0.46 0.13 0.76 -0.75 4.52 4.21 2dclC1 MET 93 HB2 -0.44 0.07 0.01 -0.04 2.15 1.74 2dclC1 MET 93 HB3 -0.66 -0.08 0.06 -0.04 2.03 1.31 2dclC1 MET 93 HG2 -3.17 -0.03 -0.10 -0.04 2.63 -0.71 2dclC1 MET 93 HG3 -0.93 -0.01 -0.12 -0.04 2.56 1.46 2dclC1 MET 93 HE3 -0.70 -0.02 -0.08 -0.04 2.10 1.26 2dclC1 ILE 94 H -0.09 0.49 -0.13 -0.55 8.25 7.96 2dclC1 ILE 94 HA -0.00 0.06 0.71 -0.75 4.18 4.19 2dclC1 ILE 94 HB -0.02 0.08 0.19 -0.04 1.89 2.10 2dclC1 ILE 94 HG12 -0.08 0.38 -0.01 -0.04 1.49 1.74 2dclC1 ILE 94 HG13 -0.02 -0.09 -0.10 -0.04 1.21 0.96 2dclC1 ILE 94 HG23 0.01 -0.05 -0.18 -0.04 0.93 0.67 2dclC1 ILE 94 HD13 -0.03 -0.01 -0.22 -0.04 0.88 0.58 2dclC1 LYS 95 H 0.05 0.25 0.14 -0.55 8.42 8.30 2dclC1 LYS 95 HA 0.04 0.14 0.91 -0.75 4.32 4.66 2dclC1 LYS 95 HB2 0.08 -0.01 0.14 -0.04 1.87 2.04 2dclC1 LYS 95 HB3 0.06 -0.00 0.02 -0.04 1.79 1.82 2dclC1 LYS 95 HG2 0.07 0.02 -0.07 -0.04 1.46 1.44 2dclC1 LYS 95 HG3 0.12 0.08 -0.29 -0.04 1.46 1.32 2dclC1 LYS 95 HD2 0.14 0.00 0.01 -0.04 1.69 1.80 2dclC1 LYS 95 HD3 0.07 -0.03 0.01 -0.04 1.68 1.69 2dclC1 LYS 95 HE2 0.08 -0.02 -0.00 -0.04 2.99 3.00 2dclC1 LYS 95 HE3 0.15 0.08 -0.00 -0.04 2.99 3.17 2dclC1 ASP 96 H 0.02 0.17 0.12 -0.55 8.40 8.16 2dclC1 ASP 96 HA 0.01 0.02 0.36 -0.75 4.63 4.27 2dclC1 ASP 96 HB2 0.03 0.08 -0.32 -0.04 2.71 2.46 2dclC1 ASP 96 HB3 0.02 -0.01 0.26 -0.04 2.70 2.93 2dclC1 GLY 97 H 0.01 0.04 -0.30 -0.55 8.43 7.64 2dclC1 GLY 97 HA2 0.02 0.15 0.78 -0.51 4.01 4.45 2dclC1 GLY 97 HA3 0.04 0.12 0.35 -0.51 4.01 4.00 2dclC1 MET 98 H 0.08 0.44 0.29 -0.55 8.47 8.73 2dclC1 MET 98 HA -0.01 0.07 0.52 -0.75 4.52 4.34 2dclC1 MET 98 HB2 -0.12 0.18 -0.13 -0.04 2.15 2.04 2dclC1 MET 98 HB3 -0.22 -0.07 -0.09 -0.04 2.03 1.61 2dclC1 MET 98 HG2 -0.11 -0.01 -0.32 -0.04 2.63 2.15 2dclC1 MET 98 HG3 -0.09 0.01 0.05 -0.04 2.56 2.50 2dclC1 MET 98 HE3 -0.89 -0.01 -0.11 -0.04 2.10 1.04 2dclC1 ILE 99 H 0.01 0.25 0.20 -0.55 8.25 8.16 2dclC1 ILE 99 HA 0.11 0.39 1.22 -0.75 4.18 5.15 2dclC1 ILE 99 HB 0.01 -0.02 0.12 -0.04 1.89 1.97 2dclC1 ILE 99 HG12 0.03 0.03 -0.06 -0.04 1.49 1.45 2dclC1 ILE 99 HG13 0.02 -0.12 -0.30 -0.04 1.21 0.77 2dclC1 ILE 99 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.79 2dclC1 ILE 99 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.77 2dclC1 THR 100 H 0.11 0.69 0.42 -0.55 8.28 8.95 2dclC1 THR 100 HA 0.02 0.20 1.03 -0.75 4.39 4.89 2dclC1 THR 100 HB 0.03 0.01 0.09 -0.04 4.32 4.41 2dclC1 THR 100 HG23 -0.02 0.00 -0.18 -0.04 1.22 0.99 2dclC1 VAL 101 H 0.02 0.30 0.25 -0.55 8.24 8.25 2dclC1 VAL 101 HA 0.03 0.47 0.86 -0.75 4.13 4.73 2dclC1 VAL 101 HB 0.02 0.02 -0.23 -0.04 2.12 1.89 2dclC1 VAL 101 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2dclC1 VAL 101 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.74 2dclC1 GLU 102 H 0.02 0.38 0.27 -0.55 8.60 8.73 2dclC1 GLU 102 HA 0.01 0.07 0.46 -0.75 4.29 4.09 2dclC1 GLU 102 HB2 0.01 0.01 0.17 -0.04 2.09 2.23 2dclC1 GLU 102 HB3 0.01 0.09 -0.03 -0.04 1.99 2.01 2dclC1 GLU 102 HG2 0.02 0.14 -0.17 -0.04 2.34 2.28 2dclC1 GLU 102 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.25 2dclC1 PRO 103 HA 0.03 0.17 0.54 -0.51 4.44 4.66 2dclC1 PRO 103 HB2 0.02 0.00 0.01 -0.04 2.28 2.27 2dclC1 PRO 103 HB3 0.03 0.05 0.16 -0.04 2.02 2.22 2dclC1 PRO 103 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2dclC1 PRO 103 HG3 0.02 0.02 0.08 -0.04 2.03 2.10 2dclC1 PRO 103 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 2dclC1 PRO 103 HD3 0.01 0.12 0.22 -0.04 3.65 3.96 2dclC1 THR 104 H 0.03 0.56 0.26 -0.55 8.28 8.58 2dclC1 THR 104 HA 0.02 0.05 0.27 -0.75 4.39 3.98 2dclC1 THR 104 HB 0.02 0.14 -0.27 -0.04 4.32 4.17 2dclC1 THR 104 HG23 0.03 -0.03 -0.47 -0.04 1.22 0.71 2dclC1 ILE 105 H 0.03 0.20 0.08 -0.55 8.25 8.01 2dclC1 ILE 105 HA 0.05 0.16 0.98 -0.75 4.18 4.61 2dclC1 ILE 105 HB 0.03 0.01 0.09 -0.04 1.89 1.98 2dclC1 ILE 105 HG12 0.05 0.04 -0.04 -0.04 1.49 1.50 2dclC1 ILE 105 HG13 0.03 -0.08 -0.25 -0.04 1.21 0.87 2dclC1 ILE 105 HG23 0.04 0.01 -0.16 -0.04 0.93 0.78 2dclC1 ILE 105 HD13 0.03 0.01 -0.04 -0.04 0.88 0.84 2dclC1 VAL 106 H 0.04 0.18 0.05 -0.55 8.24 7.97 2dclC1 VAL 106 HA 0.01 0.19 0.89 -0.75 4.13 4.47 2dclC1 VAL 106 HB 0.02 0.08 -0.00 -0.04 2.12 2.17 2dclC1 VAL 106 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.87 2dclC1 VAL 106 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.82 2dclC1 LEU 107 H 0.00 0.24 0.02 -0.55 8.37 8.08 2dclC1 LEU 107 HA -0.01 0.14 0.54 -0.75 4.35 4.27 2dclC1 LEU 107 HB2 -0.00 0.01 0.10 -0.04 1.64 1.70 2dclC1 LEU 107 HB3 -0.01 0.11 0.09 -0.04 1.64 1.79 2dclC1 LEU 107 HG 0.01 0.00 -0.09 -0.04 1.64 1.52 2dclC1 LEU 107 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 2dclC1 LEU 107 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75