============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 15 1.040 -10.093 47.796 7.401 -99.200 -91.000 TRP6 15 1.020 -9.445 45.519 7.426 -99.200 -91.000 PHE 37 1.000 -9.505 44.945 -14.488 -99.200 -91.000 TYR 41 0.840 -7.928 42.856 -18.927 -99.200 -91.000 TYR 69 0.840 -17.058 40.641 -1.647 -99.200 -91.000 PHE 76 1.000 -9.577 43.853 -8.865 -99.200 -91.000 TYR 81 0.840 -15.124 39.069 5.540 -99.200 -91.000 TRP 83 1.040 -13.869 35.516 11.331 -99.200 -91.000 TRP6 83 1.020 -12.336 35.174 9.558 -99.200 -91.000 HIS 84 0.900 -15.038 36.157 18.073 -99.200 -91.000 TYR 89 0.840 -2.361 46.967 15.608 -99.200 -91.000 TRP 95 1.040 -4.895 44.744 -8.018 -99.200 -91.000 TRP6 95 1.020 -5.120 45.159 -10.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ce6A1 ARG 1 HA 0.03 -0.07 0.26 -0.75 4.34 3.81 2ce6A1 ARG 1 HB2 0.02 -0.00 0.07 -0.04 1.90 1.94 2ce6A1 ARG 1 HB3 0.17 -0.07 0.13 -0.04 1.80 1.98 2ce6A1 ARG 1 HG2 -0.25 0.06 -0.07 -0.04 1.67 1.38 2ce6A1 ARG 1 HG3 -0.05 -0.02 -0.36 -0.04 1.67 1.20 2ce6A1 ARG 1 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.13 2ce6A1 ARG 1 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.12 2ce6A1 VAL 2 H 0.04 0.13 0.17 -0.55 8.24 8.03 2ce6A1 VAL 2 HA 0.09 0.40 1.14 -0.75 4.13 5.01 2ce6A1 VAL 2 HB 0.02 -0.07 0.13 -0.04 2.12 2.16 2ce6A1 VAL 2 HG13 0.01 0.01 -0.02 -0.04 0.97 0.94 2ce6A1 VAL 2 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.91 2ce6A1 GLN 3 H 0.15 0.53 0.41 -0.55 8.47 9.01 2ce6A1 GLN 3 HA 0.03 0.15 0.84 -0.75 4.36 4.63 2ce6A1 GLN 3 HB2 0.39 -0.01 0.03 -0.04 2.15 2.51 2ce6A1 GLN 3 HB3 0.26 -0.03 0.14 -0.04 2.02 2.34 2ce6A1 GLN 3 HG2 0.05 0.06 -0.09 -0.04 2.40 2.38 2ce6A1 GLN 3 HG3 0.07 0.00 -0.49 -0.04 2.39 1.93 2ce6A1 GLN 3 HE21 -0.45 0.62 0.05 -0.04 6.97 7.16 2ce6A1 GLN 3 HE22 -0.50 -0.00 -0.15 -0.04 7.69 6.99 2ce6A1 SER 4 H -0.20 0.26 0.25 -0.55 8.46 8.22 2ce6A1 SER 4 HA -1.07 0.15 0.60 -0.75 4.49 3.43 2ce6A1 SER 4 HB2 -0.38 0.15 0.31 -0.04 3.95 3.98 2ce6A1 SER 4 HB3 -0.21 0.00 -0.12 -0.04 3.93 3.56 2ce6A1 GLY 5 H -1.27 0.51 0.37 -0.55 8.43 7.50 2ce6A1 GLY 5 HA2 -0.33 0.09 0.48 -0.51 4.01 3.73 2ce6A1 GLY 5 HA3 -0.48 0.04 0.35 -0.51 4.01 3.41 2ce6A1 LYS 6 H 0.11 0.29 0.12 -0.55 8.42 8.39 2ce6A1 LYS 6 HA 0.13 0.27 0.85 -0.75 4.32 4.82 2ce6A1 LYS 6 HB2 -0.00 0.07 -0.07 -0.04 1.87 1.82 2ce6A1 LYS 6 HB3 -0.00 -0.04 -0.13 -0.04 1.79 1.57 2ce6A1 LYS 6 HG2 0.08 -0.03 -0.41 -0.04 1.46 1.05 2ce6A1 LYS 6 HG3 0.06 -0.04 -0.22 -0.04 1.46 1.22 2ce6A1 LYS 6 HD2 0.01 0.02 -0.09 -0.04 1.69 1.59 2ce6A1 LYS 6 HD3 0.03 0.00 -0.07 -0.04 1.68 1.60 2ce6A1 LYS 6 HE2 0.03 0.02 -0.07 -0.04 2.99 2.93 2ce6A1 LYS 6 HE3 0.05 -0.04 -0.11 -0.04 2.99 2.85 2ce6A1 ILE 7 H 0.25 0.77 0.31 -0.55 8.25 9.03 2ce6A1 ILE 7 HA 0.14 0.16 0.88 -0.75 4.18 4.61 2ce6A1 ILE 7 HB 0.15 -0.06 0.15 -0.04 1.89 2.09 2ce6A1 ILE 7 HG12 0.10 0.04 -0.09 -0.04 1.49 1.51 2ce6A1 ILE 7 HG13 0.39 -0.07 -0.20 -0.04 1.21 1.29 2ce6A1 ILE 7 HG23 0.03 0.01 -0.20 -0.04 0.93 0.73 2ce6A1 ILE 7 HD13 0.07 0.01 -0.15 -0.04 0.88 0.77 2ce6A1 ASN 8 H 0.09 0.26 0.10 -0.55 8.53 8.43 2ce6A1 ASN 8 HA 0.10 0.05 0.92 -0.75 4.76 5.08 2ce6A1 ASN 8 HB2 0.07 0.05 0.16 -0.04 2.88 3.12 2ce6A1 ASN 8 HB3 0.09 -0.03 -0.01 -0.04 2.79 2.79 2ce6A1 ASN 8 HD21 0.05 0.01 -0.06 -0.04 7.03 6.99 2ce6A1 ASN 8 HD22 0.06 0.04 -0.00 -0.04 7.74 7.79 2ce6A1 CYS 9 H 0.15 0.63 0.37 -0.55 8.50 9.10 2ce6A1 CYS 9 HA 0.07 0.16 0.65 -0.75 4.58 4.71 2ce6A1 CYS 9 HB2 0.32 0.04 0.12 -0.04 2.97 3.41 2ce6A1 CYS 9 HB3 -0.02 0.01 0.02 -0.04 2.97 2.93 2ce6A1 GLY 10 H 0.22 -0.08 0.07 -0.55 8.43 8.09 2ce6A1 GLY 10 HA2 0.15 -0.03 0.34 -0.51 4.01 3.96 2ce6A1 GLY 10 HA3 0.18 0.10 0.33 -0.51 4.01 4.11 2ce6A1 ASP 11 H 0.08 0.05 0.19 -0.55 8.40 8.17 2ce6A1 ASP 11 HA -0.16 0.13 0.27 -0.75 4.63 4.12 2ce6A1 ASP 11 HB2 0.02 0.05 0.23 -0.04 2.71 2.97 2ce6A1 ASP 11 HB3 -0.03 -0.06 0.16 -0.04 2.70 2.74 2ce6A1 ASP 12 H -0.64 0.56 0.28 -0.55 8.40 8.05 2ce6A1 ASP 12 HA -2.20 0.14 0.32 -0.75 4.63 2.14 2ce6A1 ASP 12 HB2 -1.03 0.04 0.06 -0.04 2.71 1.75 2ce6A1 ASP 12 HB3 -1.78 -0.01 0.08 -0.04 2.70 0.95 2ce6A1 ALA 13 H -0.26 0.04 -0.26 -0.55 8.40 7.38 2ce6A1 ALA 13 HA -0.10 0.12 0.56 -0.75 4.34 4.17 2ce6A1 ALA 13 HB3 -0.06 -0.01 0.03 -0.04 1.41 1.33 2ce6A1 GLY 14 H -0.02 0.36 -0.25 -0.55 8.43 7.97 2ce6A1 GLY 14 HA2 0.08 0.11 0.61 -0.51 4.01 4.29 2ce6A1 GLY 14 HA3 0.13 -0.02 0.28 -0.51 4.01 3.89 2ce6A1 TRP 15 H 0.18 0.30 -0.56 -0.55 7.97 7.34 2ce6A1 TRP 15 HA 0.00 0.09 0.56 -0.75 4.62 4.52 2ce6A1 TRP 15 HB2 -0.02 0.20 -0.04 -0.04 3.23 3.33 2ce6A1 TRP 15 HB3 -0.01 -0.04 -0.32 -0.04 3.23 2.82 2ce6A1 TRP 15 HD1 0.01 -0.03 -0.42 -0.04 7.22 6.74 2ce6A1 TRP 15 HE1 0.02 0.31 -0.54 -0.04 10.20 9.95 2ce6A1 TRP 15 HE3 -0.02 0.08 -0.33 -0.04 7.59 7.28 2ce6A1 TRP 15 HZ2 0.03 -0.03 -0.20 -0.04 7.44 7.19 2ce6A1 TRP 15 HZ3 0.02 -0.02 -0.32 -0.04 7.13 6.77 2ce6A1 TRP 15 HH2 0.03 -0.06 -0.19 -0.04 7.19 6.94 2ce6A1 ALA 16 H 0.11 0.39 0.20 -0.55 8.40 8.56 2ce6A1 ALA 16 HA 0.08 0.07 0.47 -0.75 4.34 4.19 2ce6A1 ALA 16 HB3 0.02 0.03 0.12 -0.04 1.41 1.55 2ce6A1 LYS 17 H 0.05 0.13 0.20 -0.55 8.42 8.24 2ce6A1 LYS 17 HA 0.05 0.19 0.80 -0.75 4.32 4.60 2ce6A1 LYS 17 HB2 0.03 0.00 0.16 -0.04 1.87 2.03 2ce6A1 LYS 17 HB3 0.03 -0.05 0.09 -0.04 1.79 1.82 2ce6A1 LYS 17 HG2 0.03 0.04 0.02 -0.04 1.46 1.51 2ce6A1 LYS 17 HG3 0.02 -0.07 0.01 -0.04 1.46 1.38 2ce6A1 LYS 17 HD2 0.03 -0.10 -0.13 -0.04 1.69 1.44 2ce6A1 LYS 17 HD3 0.03 0.21 0.16 -0.04 1.68 2.04 2ce6A1 LYS 17 HE2 0.04 -0.12 0.06 -0.04 2.99 2.93 2ce6A1 LYS 17 HE3 0.04 0.05 -0.14 -0.04 2.99 2.91 2ce6A1 VAL 18 H 0.03 0.58 0.23 -0.55 8.24 8.52 2ce6A1 VAL 18 HA 0.03 0.18 0.80 -0.75 4.13 4.38 2ce6A1 VAL 18 HB 0.06 0.06 0.01 -0.04 2.12 2.20 2ce6A1 VAL 18 HG13 0.03 0.00 -0.28 -0.04 0.97 0.69 2ce6A1 VAL 18 HG23 0.08 -0.01 -0.35 -0.04 0.95 0.63 2ce6A1 PRO 19 HA 0.04 0.01 0.68 -0.51 4.44 4.65 2ce6A1 PRO 19 HB2 0.03 0.11 -0.04 -0.04 2.28 2.34 2ce6A1 PRO 19 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 2ce6A1 PRO 19 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 2ce6A1 PRO 19 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 2ce6A1 PRO 19 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 2ce6A1 PRO 19 HD3 0.02 0.14 0.11 -0.04 3.65 3.89 2ce6A1 SER 20 H 0.05 0.07 0.18 -0.55 8.46 8.21 2ce6A1 SER 20 HA 0.11 0.02 0.34 -0.75 4.49 4.20 2ce6A1 SER 20 HB2 0.05 -0.03 0.17 -0.04 3.95 4.10 2ce6A1 SER 20 HB3 0.03 -0.03 0.16 -0.04 3.93 4.05 2ce6A1 ASN 21 H 0.05 0.11 0.11 -0.55 8.53 8.26 2ce6A1 ASN 21 HA 0.00 0.23 0.72 -0.75 4.76 4.95 2ce6A1 ASN 21 HB2 -0.00 -0.01 0.17 -0.04 2.88 3.00 2ce6A1 ASN 21 HB3 0.03 0.08 -0.02 -0.04 2.79 2.84 2ce6A1 ASN 21 HD21 -0.17 -0.01 -0.11 -0.04 7.03 6.70 2ce6A1 ASN 21 HD22 -0.08 0.01 -0.34 -0.04 7.74 7.30 2ce6A1 ASP 22 H -0.04 0.17 -0.07 -0.55 8.40 7.92 2ce6A1 ASP 22 HA -0.07 0.25 0.75 -0.75 4.63 4.81 2ce6A1 ASP 22 HB2 -0.17 0.10 -0.07 -0.04 2.71 2.54 2ce6A1 ASP 22 HB3 -0.20 -0.04 0.08 -0.04 2.70 2.50 2ce6A1 PRO 23 HA -0.02 0.09 0.36 -0.51 4.44 4.36 2ce6A1 PRO 23 HB2 -0.03 0.02 -0.03 -0.04 2.28 2.20 2ce6A1 PRO 23 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 2ce6A1 PRO 23 HG2 -0.03 0.05 0.05 -0.04 2.03 2.06 2ce6A1 PRO 23 HG3 -0.02 0.07 0.03 -0.04 2.03 2.07 2ce6A1 PRO 23 HD2 -0.05 0.10 0.18 -0.04 3.68 3.87 2ce6A1 PRO 23 HD3 -0.04 0.22 -0.01 -0.04 3.65 3.79 2ce6A1 GLY 24 H -0.07 0.03 -0.47 -0.55 8.43 7.38 2ce6A1 GLY 24 HA2 -0.02 0.12 0.48 -0.51 4.01 4.08 2ce6A1 GLY 24 HA3 -0.05 -0.01 0.24 -0.51 4.01 3.68 2ce6A1 ARG 25 H -0.08 0.59 -0.20 -0.55 8.46 8.22 2ce6A1 ARG 25 HA 0.02 0.15 0.97 -0.75 4.34 4.72 2ce6A1 ARG 25 HB2 -0.21 -0.04 0.11 -0.04 1.90 1.72 2ce6A1 ARG 25 HB3 -0.30 0.03 -0.07 -0.04 1.80 1.41 2ce6A1 ARG 25 HG2 -1.73 0.05 -0.16 -0.04 1.67 -0.21 2ce6A1 ARG 25 HG3 -0.51 -0.11 -0.33 -0.04 1.67 0.68 2ce6A1 ARG 25 HD2 -0.46 -0.06 -0.08 -0.04 3.22 2.58 2ce6A1 ARG 25 HD3 -1.16 0.03 -0.15 -0.04 3.22 1.89 2ce6A1 ASP 26 H 0.23 0.15 0.16 -0.55 8.40 8.40 2ce6A1 ASP 26 HA 0.10 0.19 0.91 -0.75 4.63 5.08 2ce6A1 ASP 26 HB2 0.12 -0.01 0.15 -0.04 2.71 2.93 2ce6A1 ASP 26 HB3 0.11 0.07 0.01 -0.04 2.70 2.86 2ce6A1 ASN 27 H 0.09 0.16 0.18 -0.55 8.53 8.42 2ce6A1 ASN 27 HA 0.06 0.08 0.36 -0.75 4.76 4.51 2ce6A1 ASN 27 HB2 0.07 -0.08 -0.05 -0.04 2.88 2.77 2ce6A1 ASN 27 HB3 0.10 0.04 0.09 -0.04 2.79 2.98 2ce6A1 ASN 27 HD21 -0.04 -0.04 0.00 -0.04 7.03 6.92 2ce6A1 ASN 27 HD22 -0.04 0.24 -0.00 -0.04 7.74 7.90 2ce6A1 THR 28 H 0.09 -0.02 -0.22 -0.55 8.28 7.57 2ce6A1 THR 28 HA 0.09 0.21 0.62 -0.75 4.39 4.56 2ce6A1 THR 28 HB -0.15 0.01 -0.07 -0.04 4.32 4.06 2ce6A1 THR 28 HG23 0.12 -0.05 -0.17 -0.04 1.22 1.08 2ce6A1 ARG 29 H -0.23 0.56 0.35 -0.55 8.46 8.58 2ce6A1 ARG 29 HA 0.03 0.20 0.98 -0.75 4.34 4.80 2ce6A1 ARG 29 HB2 0.17 -0.10 -0.03 -0.04 1.90 1.90 2ce6A1 ARG 29 HB3 0.24 0.04 -0.18 -0.04 1.80 1.86 2ce6A1 ARG 29 HG2 0.06 -0.04 -0.17 -0.04 1.67 1.49 2ce6A1 ARG 29 HG3 0.05 0.06 -0.84 -0.04 1.67 0.89 2ce6A1 ARG 29 HD2 0.01 -0.01 -0.12 -0.04 3.22 3.06 2ce6A1 ARG 29 HD3 0.01 -0.08 -0.10 -0.04 3.22 3.01 2ce6A1 GLU 30 H 0.05 0.57 0.26 -0.55 8.60 8.93 2ce6A1 GLU 30 HA -0.22 0.28 1.02 -0.75 4.29 4.61 2ce6A1 GLU 30 HB2 0.04 0.04 -0.11 -0.04 2.09 2.02 2ce6A1 GLU 30 HB3 0.10 -0.05 -0.25 -0.04 1.99 1.75 2ce6A1 GLU 30 HG2 0.06 0.02 -0.07 -0.04 2.34 2.30 2ce6A1 GLU 30 HG3 -0.01 -0.08 -0.16 -0.04 2.34 2.04 2ce6A1 LEU 31 H -1.05 0.46 0.22 -0.55 8.37 7.45 2ce6A1 LEU 31 HA -0.32 0.14 0.90 -0.75 4.35 4.32 2ce6A1 LEU 31 HB2 -1.73 0.04 0.09 -0.04 1.64 -0.01 2ce6A1 LEU 31 HB3 -0.89 -0.15 0.28 -0.04 1.64 0.83 2ce6A1 LEU 31 HG -0.16 0.14 0.11 -0.04 1.64 1.69 2ce6A1 LEU 31 HD13 -0.13 0.00 -0.18 -0.04 0.93 0.59 2ce6A1 LEU 31 HD23 -0.04 0.02 0.06 -0.04 0.89 0.89 2ce6A1 ALA 32 H -0.13 0.19 -0.06 -0.55 8.40 7.86 2ce6A1 ALA 32 HA -0.05 0.11 0.75 -0.75 4.34 4.39 2ce6A1 ALA 32 HB3 -0.08 -0.00 -0.02 -0.04 1.41 1.27 2ce6A1 LYS 33 H -0.07 0.84 0.45 -0.55 8.42 9.09 2ce6A1 LYS 33 HA -0.11 0.14 0.70 -0.75 4.32 4.29 2ce6A1 LYS 33 HB2 -0.10 -0.02 0.02 -0.04 1.87 1.73 2ce6A1 LYS 33 HB3 -0.16 -0.02 -0.12 -0.04 1.79 1.45 2ce6A1 LYS 33 HG2 -0.08 0.15 -0.26 -0.04 1.46 1.23 2ce6A1 LYS 33 HG3 -0.04 -0.06 -0.09 -0.04 1.46 1.22 2ce6A1 LYS 33 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.59 2ce6A1 LYS 33 HD3 -0.09 -0.02 0.01 -0.04 1.68 1.54 2ce6A1 LYS 33 HE2 -0.05 -0.04 0.05 -0.04 2.99 2.92 2ce6A1 LYS 33 HE3 -0.07 0.13 0.17 -0.04 2.99 3.17 2ce6A1 ASN 34 H -0.16 0.23 0.07 -0.55 8.53 8.12 2ce6A1 ASN 34 HA -0.27 0.20 0.88 -0.75 4.76 4.82 2ce6A1 ASN 34 HB2 -0.14 -0.02 -0.01 -0.04 2.88 2.66 2ce6A1 ASN 34 HB3 -0.14 -0.00 0.16 -0.04 2.79 2.77 2ce6A1 ASN 34 HD21 -0.11 -0.00 -0.10 -0.04 7.03 6.78 2ce6A1 ASN 34 HD22 -0.10 -0.01 -0.04 -0.04 7.74 7.55 2ce6A1 ILE 35 H -0.71 0.64 0.26 -0.55 8.25 7.89 2ce6A1 ILE 35 HA -0.36 0.11 0.70 -0.75 4.18 3.87 2ce6A1 ILE 35 HB -1.97 0.00 0.03 -0.04 1.89 -0.09 2ce6A1 ILE 35 HG12 -0.37 -0.02 -0.14 -0.04 1.49 0.92 2ce6A1 ILE 35 HG13 -0.27 0.03 -0.13 -0.04 1.21 0.80 2ce6A1 ILE 35 HG23 -0.55 -0.01 -0.33 -0.04 0.93 -0.01 2ce6A1 ILE 35 HD13 -0.50 -0.04 -0.28 -0.04 0.88 0.01 2ce6A1 THR 36 H -0.24 0.19 0.17 -0.55 8.28 7.86 2ce6A1 THR 36 HA -0.40 0.16 0.96 -0.75 4.39 4.35 2ce6A1 THR 36 HB -0.08 -0.03 0.05 -0.04 4.32 4.22 2ce6A1 THR 36 HG23 -0.05 0.06 -0.01 -0.04 1.22 1.17 2ce6A1 PHE 37 H -0.32 0.55 0.15 -0.55 8.34 8.16 2ce6A1 PHE 37 HA 0.20 -0.02 0.45 -0.75 4.62 4.50 2ce6A1 PHE 37 HB2 0.07 0.06 -0.29 -0.04 3.15 2.95 2ce6A1 PHE 37 HB3 0.13 -0.04 -0.11 -0.04 3.06 3.00 2ce6A1 PHE 37 HD2 0.31 -0.00 -0.32 -0.04 7.28 7.24 2ce6A1 PHE 37 HE2 0.12 0.09 -0.25 -0.04 7.38 7.30 2ce6A1 PHE 37 HZ 0.11 0.02 -0.23 -0.04 7.32 7.18 2ce6A1 ALA 38 H 0.27 0.07 0.12 -0.55 8.40 8.31 2ce6A1 ALA 38 HA 0.09 0.09 0.49 -0.75 4.34 4.25 2ce6A1 ALA 38 HB3 0.09 -0.01 0.11 -0.04 1.41 1.56 2ce6A1 SER 39 H 0.06 0.03 -0.11 -0.55 8.46 7.89 2ce6A1 SER 39 HA -0.01 0.23 0.89 -0.75 4.49 4.84 2ce6A1 SER 39 HB2 -0.16 -0.06 0.07 -0.04 3.95 3.76 2ce6A1 SER 39 HB3 -0.13 0.10 -0.03 -0.04 3.93 3.84 2ce6A1 PRO 40 HA 0.15 0.07 0.39 -0.51 4.44 4.54 2ce6A1 PRO 40 HB2 0.03 -0.01 -0.06 -0.04 2.28 2.20 2ce6A1 PRO 40 HB3 0.08 -0.01 0.03 -0.04 2.02 2.09 2ce6A1 PRO 40 HG2 0.03 -0.02 0.04 -0.04 2.03 2.04 2ce6A1 PRO 40 HG3 0.06 0.06 0.04 -0.04 2.03 2.15 2ce6A1 PRO 40 HD2 -0.01 0.03 0.16 -0.04 3.68 3.82 2ce6A1 PRO 40 HD3 0.03 0.35 0.09 -0.04 3.65 4.08 2ce6A1 TYR 41 H 0.24 0.80 0.29 -0.55 8.29 9.06 2ce6A1 TYR 41 HA -0.01 0.13 0.86 -0.75 4.56 4.78 2ce6A1 TYR 41 HB2 -0.01 0.10 0.10 -0.04 3.06 3.22 2ce6A1 TYR 41 HB3 -0.03 -0.02 0.09 -0.04 2.98 2.98 2ce6A1 TYR 41 HD2 -0.35 -0.02 0.02 -0.04 7.15 6.76 2ce6A1 TYR 41 HE2 -0.63 -0.00 -0.04 -0.04 6.85 6.15 2ce6A1 CYS 42 H 0.17 0.09 0.15 -0.55 8.50 8.36 2ce6A1 CYS 42 HA 0.06 0.10 0.58 -0.75 4.58 4.57 2ce6A1 CYS 42 HB2 0.07 0.00 0.18 -0.04 2.97 3.18 2ce6A1 CYS 42 HB3 0.05 -0.01 0.08 -0.04 2.97 3.05 2ce6A1 ARG 43 H 0.07 0.07 0.11 -0.55 8.46 8.16 2ce6A1 ARG 43 HA 0.04 0.22 0.82 -0.75 4.34 4.66 2ce6A1 ARG 43 HB2 -0.01 -0.05 0.00 -0.04 1.90 1.80 2ce6A1 ARG 43 HB3 -0.00 0.08 0.07 -0.04 1.80 1.91 2ce6A1 ARG 43 HG2 0.02 0.09 -0.12 -0.04 1.67 1.61 2ce6A1 ARG 43 HG3 0.02 -0.11 -0.14 -0.04 1.67 1.41 2ce6A1 ARG 43 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 2ce6A1 ARG 43 HD3 0.00 0.03 0.00 -0.04 3.22 3.21 2ce6A1 PRO 44 HA 0.02 0.17 0.14 -0.51 4.44 4.26 2ce6A1 PRO 44 HB2 -0.02 -0.06 0.04 -0.04 2.28 2.20 2ce6A1 PRO 44 HB3 0.01 0.14 -0.07 -0.04 2.02 2.05 2ce6A1 PRO 44 HG2 0.01 0.00 0.10 -0.04 2.03 2.10 2ce6A1 PRO 44 HG3 0.04 0.02 0.05 -0.04 2.03 2.10 2ce6A1 PRO 44 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 2ce6A1 PRO 44 HD3 0.04 0.12 0.12 -0.04 3.65 3.89 2ce6A1 PRO 45 HA -0.35 0.02 0.69 -0.51 4.44 4.29 2ce6A1 PRO 45 HB2 -0.50 -0.09 -0.09 -0.04 2.28 1.56 2ce6A1 PRO 45 HB3 -1.51 -0.00 -0.18 -0.04 2.02 0.29 2ce6A1 PRO 45 HG2 -0.21 -0.03 -0.18 -0.04 2.03 1.56 2ce6A1 PRO 45 HG3 -1.03 0.02 -0.08 -0.04 2.03 0.90 2ce6A1 PRO 45 HD2 0.02 0.15 0.09 -0.04 3.68 3.90 2ce6A1 PRO 45 HD3 -0.30 0.17 0.13 -0.04 3.65 3.61 2ce6A1 VAL 46 H -0.17 0.54 0.26 -0.55 8.24 8.32 2ce6A1 VAL 46 HA -0.08 0.12 0.79 -0.75 4.13 4.20 2ce6A1 VAL 46 HB -0.07 -0.01 0.11 -0.04 2.12 2.11 2ce6A1 VAL 46 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 2ce6A1 VAL 46 HG23 -0.06 0.00 -0.00 -0.04 0.95 0.85 2ce6A1 VAL 47 H -0.08 0.20 0.11 -0.55 8.24 7.92 2ce6A1 VAL 47 HA -0.05 0.43 1.16 -0.75 4.13 4.92 2ce6A1 VAL 47 HB -0.23 -0.05 0.01 -0.04 2.12 1.80 2ce6A1 VAL 47 HG13 -0.57 -0.00 -0.25 -0.04 0.97 0.11 2ce6A1 VAL 47 HG23 -0.18 0.01 -0.24 -0.04 0.95 0.50 2ce6A1 LEU 48 H 0.03 0.46 0.29 -0.55 8.37 8.61 2ce6A1 LEU 48 HA -0.02 0.18 1.00 -0.75 4.35 4.75 2ce6A1 LEU 48 HB2 0.00 0.01 -0.06 -0.04 1.64 1.55 2ce6A1 LEU 48 HB3 0.03 -0.05 0.03 -0.04 1.64 1.61 2ce6A1 LEU 48 HG 0.03 0.11 -0.19 -0.04 1.64 1.55 2ce6A1 LEU 48 HD13 -0.00 -0.01 0.07 -0.04 0.93 0.95 2ce6A1 LEU 48 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2ce6A1 LEU 49 H 0.01 0.20 0.16 -0.55 8.37 8.19 2ce6A1 LEU 49 HA 0.13 0.32 0.95 -0.75 4.35 4.99 2ce6A1 LEU 49 HB2 0.02 0.01 0.03 -0.04 1.64 1.66 2ce6A1 LEU 49 HB3 0.06 -0.04 -0.15 -0.04 1.64 1.47 2ce6A1 LEU 49 HG 0.12 -0.02 -0.19 -0.04 1.64 1.51 2ce6A1 LEU 49 HD13 -0.02 0.03 -0.35 -0.04 0.93 0.55 2ce6A1 LEU 49 HD23 0.02 -0.01 -0.39 -0.04 0.89 0.47 2ce6A1 SER 50 H 0.11 0.61 0.27 -0.55 8.46 8.90 2ce6A1 SER 50 HA 0.05 0.11 0.80 -0.75 4.49 4.69 2ce6A1 SER 50 HB2 0.04 0.04 -0.24 -0.04 3.95 3.75 2ce6A1 SER 50 HB3 0.05 -0.05 0.04 -0.04 3.93 3.93 2ce6A1 ILE 51 H 0.06 0.18 0.14 -0.55 8.25 8.08 2ce6A1 ILE 51 HA 0.08 0.18 0.92 -0.75 4.18 4.61 2ce6A1 ILE 51 HB 0.06 0.00 0.19 -0.04 1.89 2.11 2ce6A1 ILE 51 HG12 0.10 0.03 -0.01 -0.04 1.49 1.56 2ce6A1 ILE 51 HG13 0.07 -0.06 0.01 -0.04 1.21 1.19 2ce6A1 ILE 51 HG23 0.08 -0.00 -0.06 -0.04 0.93 0.91 2ce6A1 ILE 51 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.85 2ce6A1 THR 52 H 0.07 0.48 0.32 -0.55 8.28 8.61 2ce6A1 THR 52 HA 0.04 0.22 0.88 -0.75 4.39 4.78 2ce6A1 THR 52 HB 0.03 0.01 0.12 -0.04 4.32 4.44 2ce6A1 THR 52 HG23 0.03 0.02 -0.19 -0.04 1.22 1.04 2ce6A1 GLN 53 H 0.07 0.30 0.19 -0.55 8.47 8.49 2ce6A1 GLN 53 HA 0.05 0.17 0.42 -0.75 4.36 4.25 2ce6A1 GLN 53 HB2 0.06 0.19 -0.05 -0.04 2.15 2.30 2ce6A1 GLN 53 HB3 0.08 -0.19 0.00 -0.04 2.02 1.87 2ce6A1 GLN 53 HG2 0.08 -0.07 -0.46 -0.04 2.40 1.91 2ce6A1 GLN 53 HG3 0.05 0.06 -0.02 -0.04 2.39 2.44 2ce6A1 GLN 53 HE21 0.06 0.04 -0.11 -0.04 6.97 6.92 2ce6A1 GLN 53 HE22 0.07 -0.07 -0.22 -0.04 7.69 7.43 2ce6A1 LEU 54 H 0.05 0.31 0.11 -0.55 8.37 8.30 2ce6A1 LEU 54 HA 0.08 0.27 0.76 -0.75 4.35 4.71 2ce6A1 LEU 54 HB2 0.05 -0.02 -0.10 -0.04 1.64 1.54 2ce6A1 LEU 54 HB3 0.05 -0.00 -0.11 -0.04 1.64 1.54 2ce6A1 LEU 54 HG 0.08 0.07 -0.09 -0.04 1.64 1.66 2ce6A1 LEU 54 HD13 0.05 0.00 -0.08 -0.04 0.93 0.86 2ce6A1 LEU 54 HD23 0.08 0.02 0.05 -0.04 0.89 0.99 2ce6A1 ASP 55 H 0.07 0.43 0.11 -0.55 8.40 8.46 2ce6A1 ASP 55 HA 0.07 0.14 0.67 -0.75 4.63 4.76 2ce6A1 ASP 55 HB2 0.07 0.10 -0.17 -0.04 2.71 2.67 2ce6A1 ASP 55 HB3 0.13 -0.21 0.12 -0.04 2.70 2.69 2ce6A1 VAL 56 H 0.08 0.28 0.14 -0.55 8.24 8.20 2ce6A1 VAL 56 HA -0.03 0.18 1.15 -0.75 4.13 4.68 2ce6A1 VAL 56 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 2ce6A1 VAL 56 HG13 -0.05 0.04 -0.11 -0.04 0.97 0.81 2ce6A1 VAL 56 HG23 -0.01 -0.04 -0.12 -0.04 0.95 0.73 2ce6A1 GLU 57 H -0.10 0.72 0.37 -0.55 8.60 9.04 2ce6A1 GLU 57 HA 0.21 -0.01 0.57 -0.75 4.29 4.32 2ce6A1 GLU 57 HB2 -0.00 0.02 0.14 -0.04 2.09 2.21 2ce6A1 GLU 57 HB3 -0.09 0.00 0.26 -0.04 1.99 2.12 2ce6A1 GLU 57 HG2 -0.01 0.08 0.00 -0.04 2.34 2.38 2ce6A1 GLU 57 HG3 -0.00 -0.16 -0.19 -0.04 2.34 1.95 2ce6A1 GLN 58 H 0.05 0.10 0.24 -0.55 8.47 8.30 2ce6A1 GLN 58 HA 0.00 0.22 0.48 -0.75 4.36 4.31 2ce6A1 GLN 58 HB2 0.00 0.03 0.10 -0.04 2.15 2.24 2ce6A1 GLN 58 HB3 0.01 0.03 0.13 -0.04 2.02 2.15 2ce6A1 GLN 58 HG2 0.00 0.02 0.04 -0.04 2.40 2.42 2ce6A1 GLN 58 HG3 0.01 -0.10 0.14 -0.04 2.39 2.40 2ce6A1 GLN 58 HE21 -0.00 0.00 -0.13 -0.04 6.97 6.80 2ce6A1 GLN 58 HE22 -0.00 0.00 -0.06 -0.04 7.69 7.59 2ce6A1 SER 59 H 0.01 0.02 -0.06 -0.55 8.46 7.87 2ce6A1 SER 59 HA -0.01 0.10 0.40 -0.75 4.49 4.23 2ce6A1 SER 59 HB2 -0.01 0.03 0.11 -0.04 3.95 4.04 2ce6A1 SER 59 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 2ce6A1 GLN 60 H -0.03 0.23 -0.60 -0.55 8.47 7.52 2ce6A1 GLN 60 HA -0.03 0.12 0.78 -0.75 4.36 4.47 2ce6A1 GLN 60 HB2 -0.08 -0.06 0.02 -0.04 2.15 1.99 2ce6A1 GLN 60 HB3 -0.07 -0.03 -0.03 -0.04 2.02 1.86 2ce6A1 GLN 60 HG2 -0.05 -0.18 -0.37 -0.04 2.40 1.77 2ce6A1 GLN 60 HG3 -0.08 0.23 0.01 -0.04 2.39 2.52 2ce6A1 GLN 60 HE21 -0.03 -0.04 0.02 -0.04 6.97 6.88 2ce6A1 GLN 60 HE22 -0.03 -0.07 -0.07 -0.04 7.69 7.47 2ce6A1 ASN 61 H -0.04 0.06 0.07 -0.55 8.53 8.08 2ce6A1 ASN 61 HA -0.04 0.05 0.38 -0.75 4.76 4.40 2ce6A1 ASN 61 HB2 -0.07 -0.05 0.02 -0.04 2.88 2.73 2ce6A1 ASN 61 HB3 -0.08 0.10 -0.10 -0.04 2.79 2.67 2ce6A1 ASN 61 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 2ce6A1 ASN 61 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 2ce6A1 LEU 62 H -0.05 0.13 0.16 -0.55 8.37 8.06 2ce6A1 LEU 62 HA -0.10 0.07 0.64 -0.75 4.35 4.21 2ce6A1 LEU 62 HB2 -0.03 0.04 0.14 -0.04 1.64 1.75 2ce6A1 LEU 62 HB3 -0.03 -0.01 0.16 -0.04 1.64 1.72 2ce6A1 LEU 62 HG -0.02 -0.00 -0.01 -0.04 1.64 1.57 2ce6A1 LEU 62 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2ce6A1 LEU 62 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.63 2ce6A1 ARG 63 H -0.23 0.26 0.07 -0.55 8.46 8.00 2ce6A1 ARG 63 HA -0.38 0.14 0.73 -0.75 4.34 4.08 2ce6A1 ARG 63 HB2 -0.83 -0.01 0.19 -0.04 1.90 1.21 2ce6A1 ARG 63 HB3 -2.38 -0.01 0.00 -0.04 1.80 -0.63 2ce6A1 ARG 63 HG2 -0.45 0.08 -0.20 -0.04 1.67 1.06 2ce6A1 ARG 63 HG3 -0.38 -0.00 -0.57 -0.04 1.67 0.68 2ce6A1 ARG 63 HD2 -0.75 0.18 -0.06 -0.04 3.22 2.55 2ce6A1 ARG 63 HD3 -1.38 -0.02 -0.12 -0.04 3.22 1.66 2ce6A1 VAL 64 H 0.02 0.27 0.10 -0.55 8.24 8.08 2ce6A1 VAL 64 HA 0.21 0.36 0.87 -0.75 4.13 4.82 2ce6A1 VAL 64 HB 0.18 0.02 0.06 -0.04 2.12 2.34 2ce6A1 VAL 64 HG13 0.05 -0.02 -0.23 -0.04 0.97 0.73 2ce6A1 VAL 64 HG23 0.09 -0.02 -0.15 -0.04 0.95 0.84 2ce6A1 ILE 65 H 0.35 0.62 0.34 -0.55 8.25 9.00 2ce6A1 ILE 65 HA 0.16 0.12 0.62 -0.75 4.18 4.32 2ce6A1 ILE 65 HB 0.19 -0.03 -0.02 -0.04 1.89 1.99 2ce6A1 ILE 65 HG12 0.18 0.07 -0.01 -0.04 1.49 1.69 2ce6A1 ILE 65 HG13 0.64 -0.07 -0.68 -0.04 1.21 1.06 2ce6A1 ILE 65 HG23 -0.07 -0.00 -0.23 -0.04 0.93 0.59 2ce6A1 ILE 65 HD13 -0.21 -0.01 -0.15 -0.04 0.88 0.48 2ce6A1 ALA 66 H 0.07 0.21 0.05 -0.55 8.40 8.18 2ce6A1 ALA 66 HA 0.07 0.21 0.86 -0.75 4.34 4.73 2ce6A1 ALA 66 HB3 0.06 -0.00 0.03 -0.04 1.41 1.46 2ce6A1 ARG 67 H 0.01 0.69 0.13 -0.55 8.46 8.73 2ce6A1 ARG 67 HA -0.15 0.15 0.63 -0.75 4.34 4.21 2ce6A1 ARG 67 HB2 -0.20 -0.02 -0.15 -0.04 1.90 1.49 2ce6A1 ARG 67 HB3 -0.19 -0.06 0.01 -0.04 1.80 1.52 2ce6A1 ARG 67 HG2 -0.87 0.02 -0.35 -0.04 1.67 0.43 2ce6A1 ARG 67 HG3 -0.40 0.04 -0.07 -0.04 1.67 1.19 2ce6A1 ARG 67 HD2 -0.64 -0.02 -0.13 -0.04 3.22 2.38 2ce6A1 ARG 67 HD3 -0.57 -0.03 -0.16 -0.04 3.22 2.42 2ce6A1 LEU 68 H -0.13 0.24 0.19 -0.55 8.37 8.11 2ce6A1 LEU 68 HA 0.01 0.14 0.96 -0.75 4.35 4.71 2ce6A1 LEU 68 HB2 -0.05 -0.03 0.00 -0.04 1.64 1.52 2ce6A1 LEU 68 HB3 -0.07 0.02 0.15 -0.04 1.64 1.69 2ce6A1 LEU 68 HG -0.02 -0.00 -0.26 -0.04 1.64 1.32 2ce6A1 LEU 68 HD13 -0.09 0.02 -0.11 -0.04 0.93 0.72 2ce6A1 LEU 68 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.70 2ce6A1 TYR 69 H 0.16 0.76 0.32 -0.55 8.29 8.99 2ce6A1 TYR 69 HA -0.03 0.11 0.63 -0.75 4.56 4.51 2ce6A1 TYR 69 HB2 -0.02 0.03 0.07 -0.04 3.06 3.11 2ce6A1 TYR 69 HB3 -0.02 -0.02 -0.06 -0.04 2.98 2.84 2ce6A1 TYR 69 HD2 -0.03 0.02 -0.20 -0.04 7.15 6.89 2ce6A1 TYR 69 HE2 -0.02 -0.01 -0.17 -0.04 6.85 6.61 2ce6A1 SER 70 H 0.14 0.27 0.32 -0.55 8.46 8.64 2ce6A1 SER 70 HA 0.05 0.16 0.67 -0.75 4.49 4.62 2ce6A1 SER 70 HB2 0.04 0.03 -0.03 -0.04 3.95 3.94 2ce6A1 SER 70 HB3 0.05 0.15 -0.10 -0.04 3.93 3.98 2ce6A1 VAL 71 H 0.04 0.29 0.18 -0.55 8.24 8.21 2ce6A1 VAL 71 HA 0.14 0.18 1.10 -0.75 4.13 4.79 2ce6A1 VAL 71 HB 0.02 -0.01 0.14 -0.04 2.12 2.23 2ce6A1 VAL 71 HG13 0.13 0.07 -0.08 -0.04 0.97 1.05 2ce6A1 VAL 71 HG23 -0.02 -0.03 -0.16 -0.04 0.95 0.70 2ce6A1 SER 72 H 0.13 0.71 0.34 -0.55 8.46 9.10 2ce6A1 SER 72 HA 0.07 0.21 0.87 -0.75 4.49 4.89 2ce6A1 SER 72 HB2 0.05 0.05 0.14 -0.04 3.95 4.16 2ce6A1 SER 72 HB3 0.03 -0.01 -0.05 -0.04 3.93 3.87 2ce6A1 PRO 73 HA 0.22 0.14 0.26 -0.51 4.44 4.55 2ce6A1 PRO 73 HB2 0.12 0.08 -0.10 -0.04 2.28 2.34 2ce6A1 PRO 73 HB3 0.13 0.05 -0.66 -0.04 2.02 1.50 2ce6A1 PRO 73 HG2 0.06 0.06 0.06 -0.04 2.03 2.17 2ce6A1 PRO 73 HG3 0.07 0.01 0.03 -0.04 2.03 2.10 2ce6A1 PRO 73 HD2 0.07 0.05 0.19 -0.04 3.68 3.95 2ce6A1 PRO 73 HD3 0.06 0.13 0.22 -0.04 3.65 4.02 2ce6A1 THR 74 H 0.15 0.03 -0.25 -0.55 8.28 7.67 2ce6A1 THR 74 HA 0.30 0.18 0.84 -0.75 4.39 4.95 2ce6A1 THR 74 HB 0.04 0.02 0.05 -0.04 4.32 4.39 2ce6A1 THR 74 HG23 0.08 0.01 -0.06 -0.04 1.22 1.20 2ce6A1 GLY 75 H 0.10 0.20 -0.10 -0.55 8.43 8.09 2ce6A1 GLY 75 HA2 -1.51 -0.02 0.45 -0.51 4.01 2.42 2ce6A1 GLY 75 HA3 -0.45 0.15 0.46 -0.51 4.01 3.65 2ce6A1 PHE 76 H -0.73 0.81 0.37 -0.55 8.34 8.24 2ce6A1 PHE 76 HA -0.14 0.10 0.68 -0.75 4.62 4.51 2ce6A1 PHE 76 HB2 -0.12 0.13 0.22 -0.04 3.15 3.34 2ce6A1 PHE 76 HB3 -0.10 0.03 -0.06 -0.04 3.06 2.89 2ce6A1 PHE 76 HD2 -0.44 0.01 -0.38 -0.04 7.28 6.42 2ce6A1 PHE 76 HE2 -1.17 -0.02 -0.26 -0.04 7.38 5.89 2ce6A1 PHE 76 HZ -2.39 -0.03 -0.25 -0.04 7.32 4.61 2ce6A1 LYS 77 H 0.11 0.50 0.38 -0.55 8.42 8.85 2ce6A1 LYS 77 HA -0.16 0.37 1.21 -0.75 4.32 4.98 2ce6A1 LYS 77 HB2 -0.08 0.01 -0.01 -0.04 1.87 1.75 2ce6A1 LYS 77 HB3 0.05 -0.12 0.18 -0.04 1.79 1.86 2ce6A1 LYS 77 HG2 -0.00 -0.02 -0.22 -0.04 1.46 1.18 2ce6A1 LYS 77 HG3 -0.12 0.07 -0.07 -0.04 1.46 1.30 2ce6A1 LYS 77 HD2 -0.19 0.01 -0.09 -0.04 1.69 1.38 2ce6A1 LYS 77 HD3 -0.20 -0.02 -0.08 -0.04 1.68 1.34 2ce6A1 LYS 77 HE2 -1.18 -0.02 -0.14 -0.04 2.99 1.60 2ce6A1 LYS 77 HE3 -0.37 0.00 -0.12 -0.04 2.99 2.46 2ce6A1 ALA 78 H -0.03 0.68 0.42 -0.55 8.40 8.93 2ce6A1 ALA 78 HA 0.17 0.25 0.97 -0.75 4.34 4.97 2ce6A1 ALA 78 HB3 0.20 -0.01 -0.07 -0.04 1.41 1.49 2ce6A1 SER 79 H 0.06 0.55 0.32 -0.55 8.46 8.84 2ce6A1 SER 79 HA -0.03 0.23 0.77 -0.75 4.49 4.71 2ce6A1 SER 79 HB2 0.01 0.04 -0.32 -0.04 3.95 3.65 2ce6A1 SER 79 HB3 0.22 -0.04 -0.34 -0.04 3.93 3.73 2ce6A1 CYS 80 H -0.26 0.44 0.21 -0.55 8.50 8.35 2ce6A1 CYS 80 HA -0.01 0.15 0.90 -0.75 4.58 4.87 2ce6A1 CYS 80 HB2 -1.00 -0.03 0.19 -0.04 2.97 2.08 2ce6A1 CYS 80 HB3 -0.24 0.03 -0.01 -0.04 2.97 2.70 2ce6A1 TYR 81 H 0.22 0.46 0.31 -0.55 8.29 8.73 2ce6A1 TYR 81 HA 0.11 0.30 0.99 -0.75 4.56 5.21 2ce6A1 TYR 81 HB2 0.04 -0.04 -0.28 -0.04 3.06 2.74 2ce6A1 TYR 81 HB3 0.14 -0.07 0.06 -0.04 2.98 3.06 2ce6A1 TYR 81 HD2 0.24 -0.05 -0.30 -0.04 7.15 7.00 2ce6A1 TYR 81 HE2 -0.04 -0.01 -0.19 -0.04 6.85 6.56 2ce6A1 THR 82 H 0.10 0.76 0.39 -0.55 8.28 8.98 2ce6A1 THR 82 HA 0.38 0.09 0.50 -0.75 4.39 4.61 2ce6A1 THR 82 HB 0.30 -0.07 -0.04 -0.04 4.32 4.47 2ce6A1 THR 82 HG23 0.13 0.02 -0.09 -0.04 1.22 1.24 2ce6A1 TRP 83 H -0.23 0.25 0.18 -0.55 7.97 7.62 2ce6A1 TRP 83 HA -0.01 0.40 0.45 -0.75 4.62 4.70 2ce6A1 TRP 83 HB2 0.07 0.12 0.02 -0.04 3.23 3.40 2ce6A1 TRP 83 HB3 0.04 0.03 -0.22 -0.04 3.23 3.03 2ce6A1 TRP 83 HD1 0.07 -0.04 -0.04 -0.04 7.22 7.17 2ce6A1 TRP 83 HE1 0.03 0.04 -0.07 -0.04 10.20 10.15 2ce6A1 TRP 83 HE3 0.25 -0.06 -0.55 -0.04 7.59 7.18 2ce6A1 TRP 83 HZ2 0.05 0.02 -0.07 -0.04 7.44 7.41 2ce6A1 TRP 83 HZ3 0.21 0.02 -0.45 -0.04 7.13 6.87 2ce6A1 TRP 83 HH2 0.08 0.06 -0.11 -0.04 7.19 7.17 2ce6A1 HIS 84 H 0.39 0.74 0.21 -0.55 8.41 9.20 2ce6A1 HIS 84 HA 0.08 -0.00 0.26 -0.75 4.63 4.21 2ce6A1 HIS 84 HB2 0.16 -0.02 -0.03 -0.04 3.26 3.34 2ce6A1 HIS 84 HB3 -0.12 0.01 0.20 -0.04 3.20 3.25 2ce6A1 HIS 84 HD2 -0.02 -0.01 0.06 -0.04 6.97 6.95 2ce6A1 HIS 84 HE1 0.04 0.01 0.01 -0.04 7.75 7.76 2ce6A1 ASN 85 H -0.17 0.08 0.14 -0.55 8.53 8.02 2ce6A1 ASN 85 HA -0.16 0.27 0.76 -0.75 4.76 4.88 2ce6A1 ASN 85 HB2 -0.15 0.00 0.16 -0.04 2.88 2.86 2ce6A1 ASN 85 HB3 -0.29 -0.01 0.02 -0.04 2.79 2.46 2ce6A1 ASN 85 HD21 -0.02 -0.00 0.04 -0.04 7.03 7.00 2ce6A1 ASN 85 HD22 -0.14 0.01 0.03 -0.04 7.74 7.60 2ce6A1 THR 86 H -0.16 0.35 -0.29 -0.55 8.28 7.63 2ce6A1 THR 86 HA -0.16 0.09 0.59 -0.75 4.39 4.16 2ce6A1 THR 86 HB -0.24 0.05 0.15 -0.04 4.32 4.24 2ce6A1 THR 86 HG23 -0.19 0.02 -0.09 -0.04 1.22 0.92 2ce6A1 LYS 87 H -0.19 0.20 0.16 -0.55 8.42 8.04 2ce6A1 LYS 87 HA -0.33 0.22 0.87 -0.75 4.32 4.33 2ce6A1 LYS 87 HB2 -0.22 0.12 -0.04 -0.04 1.87 1.68 2ce6A1 LYS 87 HB3 -0.23 -0.09 0.19 -0.04 1.79 1.62 2ce6A1 LYS 87 HG2 -0.38 -0.02 -0.05 -0.04 1.46 0.97 2ce6A1 LYS 87 HG3 -1.04 -0.10 -0.35 -0.04 1.46 -0.07 2ce6A1 LYS 87 HD2 -0.40 0.06 0.01 -0.04 1.69 1.31 2ce6A1 LYS 87 HD3 -0.26 0.03 -0.05 -0.04 1.68 1.37 2ce6A1 LYS 87 HE2 -0.27 -0.01 -0.08 -0.04 2.99 2.60 2ce6A1 LYS 87 HE3 -0.86 -0.01 -0.29 -0.04 2.99 1.79 2ce6A1 VAL 88 H -0.49 0.24 0.08 -0.55 8.24 7.53 2ce6A1 VAL 88 HA -0.30 0.19 1.30 -0.75 4.13 4.57 2ce6A1 VAL 88 HB -0.10 0.02 0.06 -0.04 2.12 2.06 2ce6A1 VAL 88 HG13 -0.21 0.02 -0.11 -0.04 0.97 0.62 2ce6A1 VAL 88 HG23 -0.27 -0.03 -0.29 -0.04 0.95 0.32 2ce6A1 TYR 89 H -0.06 0.85 0.39 -0.55 8.29 8.92 2ce6A1 TYR 89 HA -0.12 0.04 0.74 -0.75 4.56 4.47 2ce6A1 TYR 89 HB2 -0.04 0.00 0.04 -0.04 3.06 3.02 2ce6A1 TYR 89 HB3 -0.04 -0.01 0.02 -0.04 2.98 2.91 2ce6A1 TYR 89 HD2 -0.06 0.00 -0.21 -0.04 7.15 6.84 2ce6A1 TYR 89 HE2 -0.06 -0.01 -0.13 -0.04 6.85 6.61 2ce6A1 SER 90 H 0.08 0.32 0.21 -0.55 8.46 8.52 2ce6A1 SER 90 HA 0.12 0.21 -0.06 -0.75 4.49 4.00 2ce6A1 SER 90 HB2 0.11 -0.08 0.02 -0.04 3.95 3.96 2ce6A1 SER 90 HB3 0.09 0.18 -0.01 -0.04 3.93 4.15 2ce6A1 MET 91 H 0.21 0.14 0.10 -0.55 8.47 8.36 2ce6A1 MET 91 HA 0.14 0.36 0.61 -0.75 4.52 4.88 2ce6A1 MET 91 HB2 0.25 0.06 -0.14 -0.04 2.15 2.28 2ce6A1 MET 91 HB3 0.45 -0.01 -0.04 -0.04 2.03 2.40 2ce6A1 MET 91 HG2 0.18 -0.05 -0.23 -0.04 2.63 2.49 2ce6A1 MET 91 HG3 0.16 0.11 0.11 -0.04 2.56 2.90 2ce6A1 MET 91 HE3 0.14 0.04 -0.12 -0.04 2.10 2.12 2ce6A1 SER 92 H 0.11 0.43 0.33 -0.55 8.46 8.78 2ce6A1 SER 92 HA 0.12 0.35 1.15 -0.75 4.49 5.35 2ce6A1 SER 92 HB2 0.08 -0.04 -0.09 -0.04 3.95 3.86 2ce6A1 SER 92 HB3 0.09 0.08 -0.07 -0.04 3.93 3.99 2ce6A1 ILE 93 H 0.13 0.63 0.32 -0.55 8.25 8.77 2ce6A1 ILE 93 HA 0.11 0.23 1.15 -0.75 4.18 4.92 2ce6A1 ILE 93 HB 0.16 -0.03 0.11 -0.04 1.89 2.09 2ce6A1 ILE 93 HG12 0.10 -0.00 -0.15 -0.04 1.49 1.40 2ce6A1 ILE 93 HG13 0.11 -0.10 -0.42 -0.04 1.21 0.76 2ce6A1 ILE 93 HG23 0.17 0.00 -0.25 -0.04 0.93 0.81 2ce6A1 ILE 93 HD13 0.07 0.01 -0.17 -0.04 0.88 0.75 2ce6A1 SER 94 H 0.10 0.68 0.42 -0.55 8.46 9.12 2ce6A1 SER 94 HA 0.07 0.21 1.09 -0.75 4.49 5.10 2ce6A1 SER 94 HB2 0.03 -0.03 0.09 -0.04 3.95 4.00 2ce6A1 SER 94 HB3 -0.04 0.08 0.14 -0.04 3.93 4.07 2ce6A1 TRP 95 H -0.26 0.48 0.33 -0.55 7.97 7.96 2ce6A1 TRP 95 HA 0.00 0.38 0.98 -0.75 4.62 5.22 2ce6A1 TRP 95 HB2 -0.10 0.09 -0.04 -0.04 3.23 3.14 2ce6A1 TRP 95 HB3 0.05 -0.04 -0.28 -0.04 3.23 2.92 2ce6A1 TRP 95 HD1 0.19 0.03 -0.33 -0.04 7.22 7.07 2ce6A1 TRP 95 HE1 0.17 -0.02 -0.27 -0.04 10.20 10.05 2ce6A1 TRP 95 HE3 0.06 0.09 -0.70 -0.04 7.59 7.01 2ce6A1 TRP 95 HZ2 0.20 0.04 -0.23 -0.04 7.44 7.40 2ce6A1 TRP 95 HZ3 0.36 0.01 -0.38 -0.04 7.13 7.07 2ce6A1 TRP 95 HH2 0.42 -0.01 -0.23 -0.04 7.19 7.33 2ce6A1 ILE 96 H 0.25 0.45 0.36 -0.55 8.25 8.76 2ce6A1 ILE 96 HA 0.03 0.27 0.99 -0.75 4.18 4.72 2ce6A1 ILE 96 HB 0.04 0.07 -0.01 -0.04 1.89 1.96 2ce6A1 ILE 96 HG12 0.05 -0.03 -0.05 -0.04 1.49 1.42 2ce6A1 ILE 96 HG13 0.06 -0.14 0.11 -0.04 1.21 1.20 2ce6A1 ILE 96 HG23 -0.04 0.01 -0.03 -0.04 0.93 0.82 2ce6A1 ILE 96 HD13 0.01 0.01 -0.08 -0.04 0.88 0.77 2ce6A1 SER 97 H 0.25 0.68 0.36 -0.55 8.46 9.20 2ce6A1 SER 97 HA 0.02 0.34 0.85 -0.75 4.49 4.95 2ce6A1 SER 97 HB2 -0.26 0.06 -0.06 -0.04 3.95 3.64 2ce6A1 SER 97 HB3 0.37 -0.03 -0.14 -0.04 3.93 4.09 2ce6A1 ILE 98 H -0.15 0.49 0.23 -0.55 8.25 8.27 2ce6A1 ILE 98 HA -0.01 0.26 1.01 -0.75 4.18 4.69 2ce6A1 ILE 98 HB -0.06 -0.08 0.06 -0.04 1.89 1.77 2ce6A1 ILE 98 HG12 0.00 0.05 -0.12 -0.04 1.49 1.37 2ce6A1 ILE 98 HG13 -0.00 -0.11 -0.52 -0.04 1.21 0.54 2ce6A1 ILE 98 HG23 -0.02 0.07 -0.08 -0.04 0.93 0.86 2ce6A1 ILE 98 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 2ce6A1 GLU 99 H 0.02 0.56 0.20 -0.55 8.60 8.84 2ce6A1 GLU 99 HA -0.26 -0.02 0.61 -0.75 4.29 3.86 2ce6A1 ASN 100 H -0.12 0.16 0.13 -0.55 8.53 8.16 2ce6A1 ASN 100 HA -0.05 0.20 0.61 -0.75 4.76 4.77 2ce6A1 ASN 100 HB2 -0.08 0.02 0.06 -0.04 2.88 2.84 2ce6A1 ASN 100 HB3 -0.06 0.05 0.09 -0.04 2.79 2.83 2ce6A1 ASN 100 HD21 -0.03 -0.03 0.00 -0.04 7.03 6.93 2ce6A1 ASN 100 HD22 -0.04 0.06 -0.01 -0.04 7.74 7.70