============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 11 1.000 33.396 39.012 15.943 -99.200 -91.000 HIS 29 0.900 0.075 10.241 6.855 -99.200 -91.000 PHE 40 1.000 9.024 7.985 6.792 -99.200 -91.000 TYR 47 0.840 -3.274 0.510 2.445 -99.200 -91.000 TYR 55 0.840 5.640 -6.441 4.175 -99.200 -91.000 HIS 56 0.900 5.160 -0.972 9.353 -99.200 -91.000 PHE 62 1.000 -4.012 -2.592 0.099 -99.200 -91.000 TYR 65 0.840 -5.899 -5.163 -5.573 -99.200 -91.000 HIS 67 0.900 2.669 -8.604 2.484 -99.200 -91.000 HIS 70 0.900 0.186 -12.796 5.080 -99.200 -91.000 PHE 72 1.000 -0.686 -5.915 4.198 -99.200 -91.000 PHE 74 1.000 -8.016 2.714 5.759 -99.200 -91.000 TRP 82 1.040 -3.983 0.621 13.372 -99.200 -91.000 TRP6 82 1.020 -2.441 0.846 11.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dipA18 GLY 1 HA2 0.00 -0.06 0.21 -0.51 4.01 3.65 2dipA18 GLY 1 HA3 0.00 -0.04 0.15 -0.51 4.01 3.61 2dipA18 SER 2 H 0.00 0.22 0.18 -0.55 8.46 8.31 2dipA18 SER 2 HA 0.00 0.08 0.45 -0.75 4.49 4.27 2dipA18 SER 2 HB2 0.00 -0.04 0.17 -0.04 3.95 4.03 2dipA18 SER 2 HB3 0.00 0.22 -0.06 -0.04 3.93 4.05 2dipA18 SER 3 H 0.00 0.28 0.23 -0.55 8.46 8.42 2dipA18 SER 3 HA 0.00 0.10 0.56 -0.75 4.49 4.39 2dipA18 SER 3 HB2 0.00 0.04 -0.30 -0.04 3.95 3.65 2dipA18 SER 3 HB3 0.00 0.03 -0.04 -0.04 3.93 3.88 2dipA18 GLY 4 H 0.00 0.17 0.17 -0.55 8.43 8.23 2dipA18 GLY 4 HA2 0.00 0.19 0.77 -0.51 4.01 4.46 2dipA18 GLY 4 HA3 0.00 0.02 0.36 -0.51 4.01 3.88 2dipA18 SER 5 H 0.00 0.29 0.24 -0.55 8.46 8.44 2dipA18 SER 5 HA 0.00 0.08 0.46 -0.75 4.49 4.27 2dipA18 SER 5 HB2 0.00 0.13 -0.30 -0.04 3.95 3.74 2dipA18 SER 5 HB3 0.00 -0.01 -0.08 -0.04 3.93 3.80 2dipA18 SER 6 H 0.00 0.30 0.24 -0.55 8.46 8.45 2dipA18 SER 6 HA 0.00 0.09 0.48 -0.75 4.49 4.31 2dipA18 SER 6 HB2 0.00 0.00 0.16 -0.04 3.95 4.07 2dipA18 SER 6 HB3 0.00 0.17 0.03 -0.04 3.93 4.09 2dipA18 GLY 7 H 0.00 0.26 0.23 -0.55 8.43 8.38 2dipA18 GLY 7 HA2 0.01 0.12 0.62 -0.51 4.01 4.24 2dipA18 GLY 7 HA3 0.01 0.05 0.33 -0.51 4.01 3.89 2dipA18 LEU 8 H 0.01 0.26 0.23 -0.55 8.37 8.33 2dipA18 LEU 8 HA 0.01 0.13 0.63 -0.75 4.35 4.36 2dipA18 LEU 8 HB2 0.01 -0.01 -0.04 -0.04 1.64 1.56 2dipA18 LEU 8 HB3 0.01 0.00 0.19 -0.04 1.64 1.81 2dipA18 LEU 8 HG 0.01 -0.10 -0.72 -0.04 1.64 0.78 2dipA18 LEU 8 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 2dipA18 LEU 8 HD23 0.01 0.01 0.16 -0.04 0.89 1.03 2dipA18 GLU 9 H 0.02 0.22 0.22 -0.55 8.60 8.51 2dipA18 GLU 9 HA 0.03 0.18 0.78 -0.75 4.29 4.53 2dipA18 GLU 9 HB2 0.04 -0.01 0.16 -0.04 2.09 2.24 2dipA18 GLU 9 HB3 0.02 0.05 -0.11 -0.04 1.99 1.91 2dipA18 GLU 9 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.23 2dipA18 GLU 9 HG3 0.02 0.01 -0.17 -0.04 2.34 2.17 2dipA18 GLU 10 H 0.07 0.29 0.24 -0.55 8.60 8.65 2dipA18 GLU 10 HA 0.07 0.07 0.47 -0.75 4.29 4.15 2dipA18 GLU 10 HB2 0.04 0.02 0.15 -0.04 2.09 2.26 2dipA18 GLU 10 HB3 0.03 0.18 -0.03 -0.04 1.99 2.14 2dipA18 GLU 10 HG2 0.02 0.02 -0.13 -0.04 2.34 2.21 2dipA18 GLU 10 HG3 0.03 -0.09 -0.18 -0.04 2.34 2.06 2dipA18 PHE 11 H 0.13 0.25 0.22 -0.55 8.34 8.40 2dipA18 PHE 11 HA 0.00 0.15 0.68 -0.75 4.62 4.70 2dipA18 PHE 11 HB2 0.00 0.01 -0.23 -0.04 3.15 2.89 2dipA18 PHE 11 HB3 0.00 0.01 -0.04 -0.04 3.06 2.99 2dipA18 PHE 11 HD2 0.00 0.03 0.06 -0.04 7.28 7.33 2dipA18 PHE 11 HE2 0.00 -0.02 0.07 -0.04 7.38 7.38 2dipA18 PHE 11 HZ 0.00 -0.03 0.07 -0.04 7.32 7.32 2dipA18 LYS 12 H -1.31 0.28 0.24 -0.55 8.42 7.07 2dipA18 LYS 12 HA -0.05 0.13 0.57 -0.75 4.32 4.21 2dipA18 LYS 12 HB2 -0.15 0.05 -0.32 -0.04 1.87 1.41 2dipA18 LYS 12 HB3 -0.23 -0.01 -0.08 -0.04 1.79 1.43 2dipA18 LYS 12 HG2 -0.08 0.02 0.06 -0.04 1.46 1.42 2dipA18 LYS 12 HG3 -0.05 0.03 0.20 -0.04 1.46 1.61 2dipA18 LYS 12 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.52 2dipA18 LYS 12 HD3 -0.04 0.01 0.02 -0.04 1.68 1.63 2dipA18 LYS 12 HE2 -0.04 0.11 0.02 -0.04 2.99 3.03 2dipA18 LYS 12 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.88 2dipA18 ASN 13 H -0.05 0.32 0.22 -0.55 8.53 8.47 2dipA18 ASN 13 HA -0.07 0.09 0.54 -0.75 4.76 4.57 2dipA18 ASN 13 HB2 0.04 -0.10 0.05 -0.04 2.88 2.83 2dipA18 ASN 13 HB3 0.11 0.15 0.09 -0.04 2.79 3.09 2dipA18 ASN 13 HD21 0.30 0.10 -0.34 -0.04 7.03 7.05 2dipA18 ASN 13 HD22 0.15 0.04 -0.17 -0.04 7.74 7.72 2dipA18 SER 14 H -0.01 0.02 0.22 -0.55 8.46 8.14 2dipA18 SER 14 HA -0.01 0.27 0.92 -0.75 4.49 4.92 2dipA18 SER 14 HB2 -0.01 0.03 0.04 -0.04 3.95 3.97 2dipA18 SER 14 HB3 -0.02 0.06 -0.02 -0.04 3.93 3.91 2dipA18 SER 15 H 0.01 -0.12 0.16 -0.55 8.46 7.96 2dipA18 SER 15 HA 0.01 0.03 0.34 -0.75 4.49 4.12 2dipA18 SER 15 HB2 0.01 0.05 -0.27 -0.04 3.95 3.70 2dipA18 SER 15 HB3 0.01 0.06 0.14 -0.04 3.93 4.10 2dipA18 LYS 16 H 0.00 -0.12 -0.29 -0.55 8.42 7.46 2dipA18 LYS 16 HA 0.00 0.02 0.35 -0.75 4.32 3.94 2dipA18 LYS 16 HB2 0.00 -0.03 0.07 -0.04 1.87 1.86 2dipA18 LYS 16 HB3 0.00 0.07 0.02 -0.04 1.79 1.84 2dipA18 LYS 16 HG2 -0.00 -0.13 -0.02 -0.04 1.46 1.27 2dipA18 LYS 16 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.43 2dipA18 LYS 16 HD2 -0.00 0.03 0.05 -0.04 1.69 1.73 2dipA18 LYS 16 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2dipA18 LYS 16 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.98 2dipA18 LYS 16 HE3 -0.00 0.00 0.01 -0.04 2.99 2.95 2dipA18 LEU 17 H 0.00 0.00 0.19 -0.55 8.37 8.02 2dipA18 LEU 17 HA 0.00 0.07 0.39 -0.75 4.35 4.06 2dipA18 LEU 17 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 2dipA18 LEU 17 HB3 0.00 -0.06 0.21 -0.04 1.64 1.74 2dipA18 LEU 17 HG 0.00 -0.01 0.16 -0.04 1.64 1.75 2dipA18 LEU 17 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 2dipA18 LEU 17 HD23 0.00 0.01 0.07 -0.04 0.89 0.93 2dipA18 VAL 18 H 0.00 0.04 0.17 -0.55 8.24 7.90 2dipA18 VAL 18 HA 0.00 0.12 0.62 -0.75 4.13 4.12 2dipA18 VAL 18 HB 0.00 -0.03 0.11 -0.04 2.12 2.17 2dipA18 VAL 18 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 2dipA18 VAL 18 HG23 0.00 0.08 0.10 -0.04 0.95 1.09 2dipA18 ALA 19 H 0.00 0.09 0.16 -0.55 8.40 8.11 2dipA18 ALA 19 HA 0.00 0.15 0.75 -0.75 4.34 4.49 2dipA18 ALA 19 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 2dipA18 ALA 20 H 0.00 0.04 0.12 -0.55 8.40 8.02 2dipA18 ALA 20 HA -0.00 0.07 0.33 -0.75 4.34 3.98 2dipA18 ALA 20 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2dipA18 ALA 21 H -0.00 0.20 0.19 -0.55 8.40 8.24 2dipA18 ALA 21 HA 0.00 0.09 0.73 -0.75 4.34 4.41 2dipA18 ALA 21 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.37 2dipA18 GLU 22 H 0.00 0.09 0.12 -0.55 8.60 8.26 2dipA18 GLU 22 HA 0.00 0.06 0.48 -0.75 4.29 4.08 2dipA18 GLU 22 HB2 0.00 0.01 0.14 -0.04 2.09 2.20 2dipA18 GLU 22 HB3 0.00 0.01 0.17 -0.04 1.99 2.13 2dipA18 GLU 22 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 2dipA18 GLU 22 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 2dipA18 LYS 23 H -0.00 0.03 0.16 -0.55 8.42 8.06 2dipA18 LYS 23 HA -0.01 0.05 0.39 -0.75 4.32 4.01 2dipA18 LYS 23 HB2 -0.00 -0.03 0.17 -0.04 1.87 1.96 2dipA18 LYS 23 HB3 -0.00 0.01 0.06 -0.04 1.79 1.82 2dipA18 LYS 23 HG2 -0.02 0.06 0.09 -0.04 1.46 1.54 2dipA18 LYS 23 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.47 2dipA18 LYS 23 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 2dipA18 LYS 23 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 2dipA18 LYS 23 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 2dipA18 LYS 23 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 2dipA18 GLU 24 H -0.02 0.22 0.22 -0.55 8.60 8.47 2dipA18 GLU 24 HA -0.04 0.08 0.52 -0.75 4.29 4.10 2dipA18 GLU 24 HB2 -0.02 -0.17 0.16 -0.04 2.09 2.01 2dipA18 GLU 24 HB3 -0.01 0.18 -0.19 -0.04 1.99 1.93 2dipA18 GLU 24 HG2 -0.02 0.01 -0.07 -0.04 2.34 2.22 2dipA18 GLU 24 HG3 -0.02 0.22 -0.19 -0.04 2.34 2.31 2dipA18 ARG 25 H -0.05 0.10 0.10 -0.55 8.46 8.05 2dipA18 ARG 25 HA -0.10 -0.02 0.28 -0.75 4.34 3.74 2dipA18 ARG 25 HB2 -0.06 0.04 0.09 -0.04 1.90 1.93 2dipA18 ARG 25 HB3 -0.04 0.07 -0.03 -0.04 1.80 1.77 2dipA18 ARG 25 HG2 -0.04 -0.17 -0.14 -0.04 1.67 1.27 2dipA18 ARG 25 HG3 -0.06 -0.00 -0.07 -0.04 1.67 1.49 2dipA18 ARG 25 HD2 -0.02 -0.20 -0.04 -0.04 3.22 2.92 2dipA18 ARG 25 HD3 -0.03 0.08 -0.04 -0.04 3.22 3.19 2dipA18 LEU 26 H -0.05 -0.05 0.05 -0.55 8.37 7.78 2dipA18 LEU 26 HA -0.03 0.30 0.95 -0.75 4.35 4.82 2dipA18 LEU 26 HB2 -0.03 -0.08 0.13 -0.04 1.64 1.62 2dipA18 LEU 26 HB3 -0.03 0.05 0.02 -0.04 1.64 1.64 2dipA18 LEU 26 HG -0.03 -0.02 -0.01 -0.04 1.64 1.55 2dipA18 LEU 26 HD13 -0.02 0.03 0.03 -0.04 0.93 0.92 2dipA18 LEU 26 HD23 -0.04 -0.03 -0.10 -0.04 0.89 0.68 2dipA18 ASP 27 H -0.00 0.11 0.02 -0.55 8.40 7.99 2dipA18 ASP 27 HA -0.01 0.24 0.86 -0.75 4.63 4.96 2dipA18 ASP 27 HB2 -0.03 0.04 -0.11 -0.04 2.71 2.58 2dipA18 ASP 27 HB3 -0.03 0.01 0.15 -0.04 2.70 2.80 2dipA18 LYS 28 H -0.00 0.24 -0.10 -0.55 8.42 8.00 2dipA18 LYS 28 HA -0.00 0.00 0.28 -0.75 4.32 3.84 2dipA18 LYS 28 HB2 0.00 0.01 0.24 -0.04 1.87 2.08 2dipA18 LYS 28 HB3 -0.00 0.04 0.10 -0.04 1.79 1.88 2dipA18 LYS 28 HG2 -0.00 0.04 -0.06 -0.04 1.46 1.40 2dipA18 LYS 28 HG3 0.00 -0.11 -0.35 -0.04 1.46 0.97 2dipA18 LYS 28 HD2 0.01 -0.00 -0.28 -0.04 1.69 1.37 2dipA18 LYS 28 HD3 0.04 0.21 -0.23 -0.04 1.68 1.66 2dipA18 LYS 28 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2dipA18 LYS 28 HE3 0.00 -0.02 0.04 -0.04 2.99 2.97 2dipA18 HIS 29 H 0.04 -0.11 -0.61 -0.55 8.41 7.19 2dipA18 HIS 29 HA -0.03 0.20 0.90 -0.75 4.63 4.95 2dipA18 HIS 29 HB2 -0.03 0.24 -0.00 -0.04 3.26 3.43 2dipA18 HIS 29 HB3 -0.05 -0.12 0.09 -0.04 3.20 3.08 2dipA18 HIS 29 HD2 -0.00 0.11 0.01 -0.04 6.97 7.04 2dipA18 HIS 29 HE1 -0.02 -0.07 -0.08 -0.04 7.75 7.53 2dipA18 LEU 30 H -0.06 0.17 -0.25 -0.55 8.37 7.68 2dipA18 LEU 30 HA -0.20 0.06 0.46 -0.75 4.35 3.91 2dipA18 LEU 30 HB2 -0.01 -0.00 0.04 -0.04 1.64 1.63 2dipA18 LEU 30 HB3 0.09 0.11 -0.07 -0.04 1.64 1.73 2dipA18 LEU 30 HG -0.01 0.06 -0.03 -0.04 1.64 1.62 2dipA18 LEU 30 HD13 -0.16 0.01 -0.05 -0.04 0.93 0.69 2dipA18 LEU 30 HD23 -0.05 -0.02 -0.14 -0.04 0.89 0.64 2dipA18 GLY 31 H -0.10 -0.00 -0.08 -0.55 8.43 7.70 2dipA18 GLY 31 HA2 -0.06 0.01 0.28 -0.51 4.01 3.73 2dipA18 GLY 31 HA3 -0.14 -0.01 0.25 -0.51 4.01 3.61 2dipA18 ILE 32 H 0.02 0.12 0.15 -0.55 8.25 7.98 2dipA18 ILE 32 HA -0.14 0.18 0.80 -0.75 4.18 4.26 2dipA18 ILE 32 HB -0.26 -0.07 -0.01 -0.04 1.89 1.51 2dipA18 ILE 32 HG12 -0.25 0.03 -0.07 -0.04 1.49 1.17 2dipA18 ILE 32 HG13 -0.09 -0.07 -0.90 -0.04 1.21 0.10 2dipA18 ILE 32 HG23 -0.78 0.05 -0.10 -0.04 0.93 0.06 2dipA18 ILE 32 HD13 -0.23 -0.02 -0.12 -0.04 0.88 0.47 2dipA18 PRO 33 HA 0.14 0.11 0.40 -0.51 4.44 4.57 2dipA18 PRO 33 HB2 -0.27 0.09 -0.14 -0.04 2.28 1.91 2dipA18 PRO 33 HB3 -1.18 -0.01 -0.05 -0.04 2.02 0.75 2dipA18 PRO 33 HG2 -0.36 0.05 -0.05 -0.04 2.03 1.62 2dipA18 PRO 33 HG3 -0.83 0.04 -0.00 -0.04 2.03 1.19 2dipA18 PRO 33 HD2 -0.41 0.08 0.18 -0.04 3.68 3.49 2dipA18 PRO 33 HD3 -1.06 0.17 0.11 -0.04 3.65 2.82 2dipA18 CYS 34 H 0.06 0.23 0.05 -0.55 8.50 8.30 2dipA18 CYS 34 HA 0.06 0.27 0.42 -0.75 4.58 4.58 2dipA18 CYS 34 HB2 0.09 0.14 0.17 -0.04 2.97 3.32 2dipA18 CYS 34 HB3 0.04 -0.31 0.17 -0.04 2.97 2.83 2dipA18 ASN 35 H -0.07 0.51 0.46 -0.55 8.53 8.89 2dipA18 ASN 35 HA -0.10 0.26 0.76 -0.75 4.76 4.93 2dipA18 ASN 35 HB2 -0.61 -0.07 0.20 -0.04 2.88 2.37 2dipA18 ASN 35 HB3 -0.50 0.04 0.12 -0.04 2.79 2.41 2dipA18 ASN 35 HD21 -0.14 -0.07 0.15 -0.04 7.03 6.93 2dipA18 ASN 35 HD22 -0.04 0.29 0.20 -0.04 7.74 8.15 2dipA18 ASN 36 H -0.03 -0.15 0.05 -0.55 8.53 7.86 2dipA18 ASN 36 HA 0.02 0.31 0.82 -0.75 4.76 5.16 2dipA18 ASN 36 HB2 0.07 -0.02 0.09 -0.04 2.88 2.98 2dipA18 ASN 36 HB3 0.05 -0.25 0.23 -0.04 2.79 2.78 2dipA18 ASN 36 HD21 0.04 -0.10 -0.05 -0.04 7.03 6.89 2dipA18 ASN 36 HD22 0.04 0.07 -0.04 -0.04 7.74 7.77 2dipA18 CYS 37 H 0.03 -0.05 0.15 -0.55 8.50 8.08 2dipA18 CYS 37 HA 0.03 0.24 0.51 -0.75 4.58 4.60 2dipA18 CYS 37 HB2 0.04 0.12 0.08 -0.04 2.97 3.16 2dipA18 CYS 37 HB3 0.04 -0.00 0.12 -0.04 2.97 3.08 2dipA18 LYS 38 H 0.02 -0.20 -0.44 -0.55 8.42 7.24 2dipA18 LYS 38 HA -0.00 0.40 0.19 -0.75 4.32 4.15 2dipA18 LYS 38 HB2 0.02 0.24 -0.18 -0.04 1.87 1.90 2dipA18 LYS 38 HB3 0.01 -0.03 0.16 -0.04 1.79 1.88 2dipA18 LYS 38 HG2 -0.01 -0.02 -0.10 -0.04 1.46 1.29 2dipA18 LYS 38 HG3 -0.03 0.13 -0.09 -0.04 1.46 1.43 2dipA18 LYS 38 HD2 -0.01 -0.27 -0.94 -0.04 1.69 0.42 2dipA18 LYS 38 HD3 0.01 0.01 -0.67 -0.04 1.68 0.99 2dipA18 LYS 38 HE2 0.01 0.08 -0.01 -0.04 2.99 3.02 2dipA18 LYS 38 HE3 0.00 -0.08 -0.08 -0.04 2.99 2.79 2dipA18 GLN 39 H 0.06 -0.17 -0.13 -0.55 8.47 7.69 2dipA18 GLN 39 HA 0.09 0.20 0.51 -0.75 4.36 4.41 2dipA18 GLN 39 HB2 0.07 -0.02 0.02 -0.04 2.15 2.17 2dipA18 GLN 39 HB3 0.10 -0.15 0.12 -0.04 2.02 2.05 2dipA18 GLN 39 HG2 0.08 0.07 -0.08 -0.04 2.40 2.43 2dipA18 GLN 39 HG3 0.07 0.11 -0.01 -0.04 2.39 2.52 2dipA18 GLN 39 HE21 0.06 -0.13 0.07 -0.04 6.97 6.93 2dipA18 GLN 39 HE22 0.04 0.01 0.03 -0.04 7.69 7.74 2dipA18 PHE 40 H 0.16 0.29 0.14 -0.55 8.34 8.39 2dipA18 PHE 40 HA 0.02 -0.11 0.48 -0.75 4.62 4.26 2dipA18 PHE 40 HB2 0.01 0.00 -0.33 -0.04 3.15 2.79 2dipA18 PHE 40 HB3 0.00 0.04 -0.01 -0.04 3.06 3.05 2dipA18 PHE 40 HD2 -0.00 0.02 -0.02 -0.04 7.28 7.23 2dipA18 PHE 40 HE2 -0.03 0.09 -0.16 -0.04 7.38 7.24 2dipA18 PHE 40 HZ -0.04 0.07 -0.12 -0.04 7.32 7.19 2dipA18 PRO 41 HA -0.85 0.14 0.28 -0.51 4.44 3.49 2dipA18 PRO 41 HB2 -0.13 0.11 -0.15 -0.04 2.28 2.07 2dipA18 PRO 41 HB3 -0.45 0.00 -0.01 -0.04 2.02 1.52 2dipA18 PRO 41 HG2 -0.08 0.00 -0.09 -0.04 2.03 1.83 2dipA18 PRO 41 HG3 -0.14 0.00 -0.12 -0.04 2.03 1.73 2dipA18 PRO 41 HD2 -0.07 0.11 0.21 -0.04 3.68 3.89 2dipA18 PRO 41 HD3 -0.19 0.08 0.04 -0.04 3.65 3.53 2dipA18 ILE 42 H 0.06 0.27 0.01 -0.55 8.25 8.05 2dipA18 ILE 42 HA 0.13 -0.00 0.61 -0.75 4.18 4.16 2dipA18 ILE 42 HB 0.19 0.09 0.12 -0.04 1.89 2.25 2dipA18 ILE 42 HG12 0.19 -0.03 0.07 -0.04 1.49 1.67 2dipA18 ILE 42 HG13 0.35 0.01 0.05 -0.04 1.21 1.58 2dipA18 ILE 42 HG23 0.18 0.04 -0.09 -0.04 0.93 1.02 2dipA18 ILE 42 HD13 0.16 -0.08 -0.08 -0.04 0.88 0.84 2dipA18 GLU 43 H 0.06 0.23 0.06 -0.55 8.60 8.40 2dipA18 GLU 43 HA 0.02 0.04 0.29 -0.75 4.29 3.88 2dipA18 GLU 43 HB2 0.03 -0.16 0.13 -0.04 2.09 2.05 2dipA18 GLU 43 HB3 0.00 0.03 0.02 -0.04 1.99 2.00 2dipA18 GLU 43 HG2 0.02 0.08 0.05 -0.04 2.34 2.46 2dipA18 GLU 43 HG3 0.02 -0.01 0.04 -0.04 2.34 2.34 2dipA18 GLY 44 H 0.06 -0.10 -0.13 -0.55 8.43 7.71 2dipA18 GLY 44 HA2 0.01 0.12 0.41 -0.51 4.01 4.04 2dipA18 GLY 44 HA3 0.06 -0.20 0.36 -0.51 4.01 3.72 2dipA18 LYS 45 H 0.09 -0.02 0.17 -0.55 8.42 8.11 2dipA18 LYS 45 HA 0.15 0.22 0.43 -0.75 4.32 4.36 2dipA18 LYS 45 HB2 0.21 -0.11 0.14 -0.04 1.87 2.06 2dipA18 LYS 45 HB3 0.11 -0.02 0.10 -0.04 1.79 1.94 2dipA18 LYS 45 HG2 -0.05 0.00 0.08 -0.04 1.46 1.45 2dipA18 LYS 45 HG3 -0.29 0.01 0.06 -0.04 1.46 1.20 2dipA18 LYS 45 HD2 0.06 0.04 0.10 -0.04 1.69 1.85 2dipA18 LYS 45 HD3 0.10 -0.07 0.17 -0.04 1.68 1.84 2dipA18 LYS 45 HE2 -0.05 -0.05 0.04 -0.04 2.99 2.89 2dipA18 LYS 45 HE3 -0.01 -0.02 0.07 -0.04 2.99 2.99 2dipA18 CYS 46 H 0.20 0.16 0.18 -0.55 8.50 8.49 2dipA18 CYS 46 HA 0.30 0.23 1.06 -0.75 4.58 5.41 2dipA18 CYS 46 HB2 0.08 -0.08 0.19 -0.04 2.97 3.11 2dipA18 CYS 46 HB3 0.18 0.06 0.06 -0.04 2.97 3.22 2dipA18 TYR 47 H 0.52 0.67 0.28 -0.55 8.29 9.21 2dipA18 TYR 47 HA 0.32 0.28 0.75 -0.75 4.56 5.15 2dipA18 TYR 47 HB2 0.32 -0.07 -0.19 -0.04 3.06 3.07 2dipA18 TYR 47 HB3 0.53 -0.03 -0.10 -0.04 2.98 3.34 2dipA18 TYR 47 HD2 -0.07 -0.01 -0.31 -0.04 7.15 6.72 2dipA18 TYR 47 HE2 -1.25 -0.00 -0.10 -0.04 6.85 5.46 2dipA18 LYS 48 H 0.15 0.18 0.24 -0.55 8.42 8.44 2dipA18 LYS 48 HA -0.17 0.07 0.75 -0.75 4.32 4.22 2dipA18 LYS 48 HB2 -0.25 0.14 0.12 -0.04 1.87 1.85 2dipA18 LYS 48 HB3 0.24 0.04 -0.24 -0.04 1.79 1.78 2dipA18 LYS 48 HG2 -0.50 0.14 0.10 -0.04 1.46 1.16 2dipA18 LYS 48 HG3 -0.56 -0.01 -0.27 -0.04 1.46 0.58 2dipA18 LYS 48 HD2 -0.20 -0.00 -0.09 -0.04 1.69 1.36 2dipA18 LYS 48 HD3 -2.77 -0.03 -0.08 -0.04 1.68 -1.24 2dipA18 LYS 48 HE2 -0.54 -0.03 -0.06 -0.04 2.99 2.32 2dipA18 LYS 48 HE3 -0.58 0.02 -0.15 -0.04 2.99 2.23 2dipA18 CYS 49 H -0.59 0.32 0.06 -0.55 8.50 7.74 2dipA18 CYS 49 HA -1.27 0.17 0.60 -0.75 4.58 3.33 2dipA18 CYS 49 HB2 -1.03 -0.00 -0.02 -0.04 2.97 1.88 2dipA18 CYS 49 HB3 -0.37 0.01 0.09 -0.04 2.97 2.65 2dipA18 THR 50 H -0.26 0.70 0.36 -0.55 8.28 8.53 2dipA18 THR 50 HA -0.27 0.16 0.64 -0.75 4.39 4.17 2dipA18 THR 50 HB -0.19 -0.01 0.16 -0.04 4.32 4.24 2dipA18 THR 50 HG23 -0.27 -0.01 -0.08 -0.04 1.22 0.82 2dipA18 GLU 51 H -0.20 -0.16 -0.30 -0.55 8.60 7.40 2dipA18 GLU 51 HA -0.17 0.26 0.94 -0.75 4.29 4.56 2dipA18 GLU 51 HB2 -0.57 -0.08 0.04 -0.04 2.09 1.43 2dipA18 GLU 51 HB3 -0.45 0.05 0.06 -0.04 1.99 1.60 2dipA18 GLU 51 HG2 -0.16 0.16 -0.14 -0.04 2.34 2.15 2dipA18 GLU 51 HG3 -0.15 -0.16 0.01 -0.04 2.34 2.00 2dipA18 CYS 52 H -0.15 -0.17 -0.11 -0.55 8.50 7.51 2dipA18 CYS 52 HA -0.04 0.22 0.68 -0.75 4.58 4.68 2dipA18 CYS 52 HB2 -0.13 -0.08 0.02 -0.04 2.97 2.74 2dipA18 CYS 52 HB3 -0.02 0.01 0.09 -0.04 2.97 3.01 2dipA18 ILE 53 H 0.02 0.17 0.10 -0.55 8.25 7.99 2dipA18 ILE 53 HA -0.05 0.20 0.94 -0.75 4.18 4.52 2dipA18 ILE 53 HB 0.02 0.00 0.07 -0.04 1.89 1.93 2dipA18 ILE 53 HG12 -0.02 -0.06 -0.22 -0.04 1.49 1.15 2dipA18 ILE 53 HG13 -0.01 0.01 -0.05 -0.04 1.21 1.12 2dipA18 ILE 53 HG23 -0.00 0.02 -0.07 -0.04 0.93 0.83 2dipA18 ILE 53 HD13 -0.04 0.07 -0.13 -0.04 0.88 0.74 2dipA18 GLU 54 H -0.04 0.19 0.11 -0.55 8.60 8.32 2dipA18 GLU 54 HA 0.06 0.04 0.30 -0.75 4.29 3.94 2dipA18 GLU 54 HB2 0.04 0.12 -0.17 -0.04 2.09 2.03 2dipA18 GLU 54 HB3 0.07 0.02 0.20 -0.04 1.99 2.23 2dipA18 GLU 54 HG2 0.06 0.01 0.05 -0.04 2.34 2.42 2dipA18 GLU 54 HG3 0.02 -0.03 -0.08 -0.04 2.34 2.21 2dipA18 TYR 55 H -0.27 0.14 -0.25 -0.55 8.29 7.36 2dipA18 TYR 55 HA -0.10 0.23 0.94 -0.75 4.56 4.87 2dipA18 TYR 55 HB2 -0.11 0.06 -0.22 -0.04 3.06 2.75 2dipA18 TYR 55 HB3 -0.31 -0.16 -0.00 -0.04 2.98 2.46 2dipA18 TYR 55 HD2 -0.08 0.01 -0.16 -0.04 7.15 6.88 2dipA18 TYR 55 HE2 0.12 -0.01 -0.09 -0.04 6.85 6.83 2dipA18 HIS 56 H -0.29 0.23 0.14 -0.55 8.41 7.94 2dipA18 HIS 56 HA 0.05 0.12 0.90 -0.75 4.63 4.95 2dipA18 HIS 56 HB2 -0.02 0.20 -0.00 -0.04 3.26 3.40 2dipA18 HIS 56 HB3 0.08 0.16 0.05 -0.04 3.20 3.46 2dipA18 HIS 56 HD2 0.08 0.01 -0.07 -0.04 6.97 6.96 2dipA18 HIS 56 HE1 -0.02 -0.03 -0.17 -0.04 7.75 7.48 2dipA18 LEU 57 H 0.33 0.41 -0.04 -0.55 8.37 8.53 2dipA18 LEU 57 HA 0.14 -0.00 1.02 -0.75 4.35 4.75 2dipA18 LEU 57 HB2 0.53 0.03 -0.13 -0.04 1.64 2.03 2dipA18 LEU 57 HB3 0.23 -0.04 -0.04 -0.04 1.64 1.76 2dipA18 LEU 57 HG 0.41 0.03 -0.29 -0.04 1.64 1.74 2dipA18 LEU 57 HD13 0.29 0.02 -0.16 -0.04 0.93 1.05 2dipA18 LEU 57 HD23 0.11 -0.02 0.07 -0.04 0.89 1.01 2dipA18 CYS 58 H 0.12 0.04 0.21 -0.55 8.50 8.32 2dipA18 CYS 58 HA 0.20 0.46 0.98 -0.75 4.58 5.46 2dipA18 CYS 58 HB2 0.10 0.04 0.09 -0.04 2.97 3.17 2dipA18 CYS 58 HB3 0.13 0.17 0.05 -0.04 2.97 3.28 2dipA18 GLN 59 H 0.12 0.48 0.04 -0.55 8.47 8.57 2dipA18 GLN 59 HA -0.44 0.09 0.27 -0.75 4.36 3.52 2dipA18 GLN 59 HB2 0.13 -0.01 0.18 -0.04 2.15 2.41 2dipA18 GLN 59 HB3 0.05 -0.06 0.16 -0.04 2.02 2.12 2dipA18 GLN 59 HG2 0.02 0.05 0.01 -0.04 2.40 2.44 2dipA18 GLN 59 HG3 0.02 0.05 -0.25 -0.04 2.39 2.17 2dipA18 GLN 59 HE21 0.06 -0.06 0.15 -0.04 6.97 7.08 2dipA18 GLN 59 HE22 0.12 0.07 0.01 -0.04 7.69 7.85 2dipA18 GLU 60 H 0.03 -0.05 -0.70 -0.55 8.60 7.34 2dipA18 GLU 60 HA 0.03 0.16 0.47 -0.75 4.29 4.20 2dipA18 GLU 60 HB2 0.04 -0.02 0.09 -0.04 2.09 2.16 2dipA18 GLU 60 HB3 0.04 -0.12 0.15 -0.04 1.99 2.01 2dipA18 GLU 60 HG2 0.03 0.04 -0.06 -0.04 2.34 2.30 2dipA18 GLU 60 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 2dipA18 CYS 61 H 0.05 0.03 0.13 -0.55 8.50 8.16 2dipA18 CYS 61 HA 0.04 0.12 0.38 -0.75 4.58 4.38 2dipA18 CYS 61 HB2 0.08 -0.18 0.24 -0.04 2.97 3.07 2dipA18 CYS 61 HB3 0.08 0.04 0.08 -0.04 2.97 3.13 2dipA18 PHE 62 H 0.05 0.48 -0.69 -0.55 8.34 7.63 2dipA18 PHE 62 HA -0.12 -0.07 0.35 -0.75 4.62 4.02 2dipA18 PHE 62 HB2 -0.72 -0.09 -0.23 -0.04 3.15 2.06 2dipA18 PHE 62 HB3 -0.34 0.26 -0.02 -0.04 3.06 2.91 2dipA18 PHE 62 HD2 -0.07 -0.01 -0.17 -0.04 7.28 6.99 2dipA18 PHE 62 HE2 0.10 0.05 -0.08 -0.04 7.38 7.40 2dipA18 PHE 62 HZ 0.12 0.11 -0.07 -0.04 7.32 7.44 2dipA18 ASP 63 H 0.11 0.54 -0.09 -0.55 8.40 8.41 2dipA18 ASP 63 HA 0.24 0.03 0.38 -0.75 4.63 4.53 2dipA18 ASP 63 HB2 0.08 -0.02 0.18 -0.04 2.71 2.91 2dipA18 ASP 63 HB3 0.04 0.16 0.17 -0.04 2.70 3.03 2dipA18 SER 64 H 0.04 0.23 -0.79 -0.55 8.46 7.39 2dipA18 SER 64 HA 0.00 0.08 0.38 -0.75 4.49 4.19 2dipA18 SER 64 HB2 0.01 -0.01 0.06 -0.04 3.95 3.96 2dipA18 SER 64 HB3 0.02 -0.03 0.13 -0.04 3.93 4.01 2dipA18 TYR 65 H 0.04 0.46 -0.23 -0.55 8.29 8.00 2dipA18 TYR 65 HA -0.32 -0.07 0.33 -0.75 4.56 3.75 2dipA18 TYR 65 HB2 -0.10 0.24 -0.27 -0.04 3.06 2.89 2dipA18 TYR 65 HB3 -0.12 -0.05 0.24 -0.04 2.98 3.00 2dipA18 TYR 65 HD2 -0.13 0.03 -0.04 -0.04 7.15 6.97 2dipA18 TYR 65 HE2 -0.01 -0.07 -0.01 -0.04 6.85 6.72 2dipA18 CYS 66 H -0.13 -0.06 0.01 -0.55 8.50 7.77 2dipA18 CYS 66 HA -0.07 0.33 0.93 -0.75 4.58 5.02 2dipA18 CYS 66 HB2 -0.02 0.08 -0.14 -0.04 2.97 2.85 2dipA18 CYS 66 HB3 -0.01 -0.09 0.01 -0.04 2.97 2.84 2dipA18 HIS 67 H -0.11 0.01 0.13 -0.55 8.41 7.90 2dipA18 HIS 67 HA -0.21 0.26 0.72 -0.75 4.63 4.65 2dipA18 HIS 67 HB2 -0.00 0.00 0.01 -0.04 3.26 3.23 2dipA18 HIS 67 HB3 -0.39 -0.00 -0.10 -0.04 3.20 2.66 2dipA18 HIS 67 HD2 0.15 -0.06 0.04 -0.04 6.97 7.05 2dipA18 HIS 67 HE1 -1.33 0.05 -0.04 -0.04 7.75 6.38 2dipA18 LEU 68 H -0.40 -0.05 -0.13 -0.55 8.37 7.24 2dipA18 LEU 68 HA -0.56 0.05 0.26 -0.75 4.35 3.35 2dipA18 LEU 68 HB2 -0.51 -0.05 -0.05 -0.04 1.64 0.99 2dipA18 LEU 68 HB3 -0.42 0.06 -0.08 -0.04 1.64 1.16 2dipA18 LEU 68 HG -1.07 0.02 0.03 -0.04 1.64 0.58 2dipA18 LEU 68 HD13 -1.36 -0.02 0.13 -0.04 0.93 -0.37 2dipA18 LEU 68 HD23 -1.42 0.01 0.01 -0.04 0.89 -0.54 2dipA18 SER 69 H -0.21 0.00 -0.89 -0.55 8.46 6.82 2dipA18 SER 69 HA -0.08 0.00 0.26 -0.75 4.49 3.92 2dipA18 SER 69 HB2 -0.27 -0.03 -0.01 -0.04 3.95 3.61 2dipA18 SER 69 HB3 -0.12 -0.00 -0.01 -0.04 3.93 3.76 2dipA18 HIS 70 H 0.04 0.39 -0.24 -0.55 8.41 8.06 2dipA18 HIS 70 HA 0.09 0.10 0.56 -0.75 4.63 4.62 2dipA18 HIS 70 HB2 0.54 0.06 0.02 -0.04 3.26 3.85 2dipA18 HIS 70 HB3 0.29 -0.11 0.01 -0.04 3.20 3.34 2dipA18 HIS 70 HD2 0.03 0.09 -0.10 -0.04 6.97 6.94 2dipA18 HIS 70 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.64 2dipA18 THR 71 H 0.18 0.07 0.12 -0.55 8.28 8.10 2dipA18 THR 71 HA 0.20 0.18 0.62 -0.75 4.39 4.63 2dipA18 THR 71 HB 0.02 -0.09 0.17 -0.04 4.32 4.39 2dipA18 THR 71 HG23 0.04 0.04 -0.04 -0.04 1.22 1.22 2dipA18 PHE 72 H 0.40 0.27 0.24 -0.55 8.34 8.71 2dipA18 PHE 72 HA 0.05 0.29 0.99 -0.75 4.62 5.20 2dipA18 PHE 72 HB2 0.42 0.08 0.01 -0.04 3.15 3.61 2dipA18 PHE 72 HB3 0.34 -0.11 -0.03 -0.04 3.06 3.22 2dipA18 PHE 72 HD2 0.32 -0.07 -0.65 -0.04 7.28 6.84 2dipA18 PHE 72 HE2 0.15 -0.05 -0.23 -0.04 7.38 7.21 2dipA18 PHE 72 HZ -1.47 -0.00 -0.16 -0.04 7.32 5.64 2dipA18 THR 73 H 0.06 0.28 0.31 -0.55 8.28 8.37 2dipA18 THR 73 HA 0.03 0.20 0.83 -0.75 4.39 4.69 2dipA18 THR 73 HB 0.11 -0.04 -0.04 -0.04 4.32 4.31 2dipA18 THR 73 HG23 -0.04 0.02 -0.21 -0.04 1.22 0.94 2dipA18 PHE 74 H -0.27 0.37 0.30 -0.55 8.34 8.18 2dipA18 PHE 74 HA 0.05 0.50 1.07 -0.75 4.62 5.49 2dipA18 PHE 74 HB2 -0.29 -0.06 0.11 -0.04 3.15 2.86 2dipA18 PHE 74 HB3 -1.00 -0.10 -0.04 -0.04 3.06 1.87 2dipA18 PHE 74 HD2 -0.23 0.14 -0.14 -0.04 7.28 7.00 2dipA18 PHE 74 HE2 -0.05 0.02 -0.13 -0.04 7.38 7.17 2dipA18 PHE 74 HZ -0.03 0.02 -0.06 -0.04 7.32 7.21 2dipA18 ARG 75 H -0.01 0.17 0.28 -0.55 8.46 8.34 2dipA18 ARG 75 HA -0.56 0.16 0.77 -0.75 4.34 3.96 2dipA18 ARG 75 HB2 -0.55 -0.01 0.10 -0.04 1.90 1.41 2dipA18 ARG 75 HB3 -0.47 0.10 0.02 -0.04 1.80 1.40 2dipA18 ARG 75 HG2 -3.20 -0.01 -0.17 -0.04 1.67 -1.75 2dipA18 ARG 75 HG3 -1.87 0.02 -0.04 -0.04 1.67 -0.25 2dipA18 ARG 75 HD2 -0.63 0.09 -0.02 -0.04 3.22 2.61 2dipA18 ARG 75 HD3 -1.07 -0.08 -0.06 -0.04 3.22 1.97 2dipA18 GLU 76 H -0.24 0.19 0.03 -0.55 8.60 8.04 2dipA18 GLU 76 HA 0.03 0.13 0.82 -0.75 4.29 4.52 2dipA18 GLU 76 HB2 -0.05 0.01 -0.05 -0.04 2.09 1.96 2dipA18 GLU 76 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 2dipA18 GLU 76 HG2 0.13 0.02 -0.08 -0.04 2.34 2.37 2dipA18 GLU 76 HG3 0.26 0.09 -0.22 -0.04 2.34 2.42 2dipA18 LYS 77 H -0.01 0.07 0.10 -0.55 8.42 8.03 2dipA18 LYS 77 HA -0.00 0.01 0.33 -0.75 4.32 3.91 2dipA18 LYS 77 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 2dipA18 LYS 77 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.85 2dipA18 LYS 77 HG2 -0.01 -0.11 0.03 -0.04 1.46 1.32 2dipA18 LYS 77 HG3 -0.02 0.23 -0.16 -0.04 1.46 1.47 2dipA18 LYS 77 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2dipA18 LYS 77 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 2dipA18 LYS 77 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2dipA18 LYS 77 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2dipA18 ARG 78 H -0.02 0.04 0.15 -0.55 8.46 8.07 2dipA18 ARG 78 HA -0.04 0.01 0.37 -0.75 4.34 3.93 2dipA18 ARG 78 HB2 -0.02 -0.00 0.17 -0.04 1.90 2.01 2dipA18 ARG 78 HB3 -0.02 0.03 -0.02 -0.04 1.80 1.76 2dipA18 ARG 78 HG2 -0.02 0.02 0.03 -0.04 1.67 1.67 2dipA18 ARG 78 HG3 -0.02 -0.17 0.17 -0.04 1.67 1.61 2dipA18 ARG 78 HD2 -0.02 0.01 0.06 -0.04 3.22 3.24 2dipA18 ARG 78 HD3 -0.03 0.01 0.10 -0.04 3.22 3.26 2dipA18 ASN 79 H -0.03 0.07 0.20 -0.55 8.53 8.21 2dipA18 ASN 79 HA -0.02 -0.01 0.37 -0.75 4.76 4.34 2dipA18 ASN 79 HB2 -0.02 -0.08 -0.07 -0.04 2.88 2.67 2dipA18 ASN 79 HB3 -0.02 0.27 0.09 -0.04 2.79 3.10 2dipA18 ASN 79 HD21 -0.01 -0.03 0.05 -0.04 7.03 7.00 2dipA18 ASN 79 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 2dipA18 GLN 80 H -0.06 0.06 0.03 -0.55 8.47 7.95 2dipA18 GLN 80 HA -0.04 0.13 0.65 -0.75 4.36 4.34 2dipA18 GLN 80 HB2 -0.09 0.10 -0.21 -0.04 2.15 1.90 2dipA18 GLN 80 HB3 -0.07 -0.12 0.06 -0.04 2.02 1.85 2dipA18 GLN 80 HG2 -0.03 0.25 -0.90 -0.04 2.40 1.68 2dipA18 GLN 80 HG3 -0.03 -0.25 -0.24 -0.04 2.39 1.84 2dipA18 GLN 80 HE21 -0.01 -0.08 -0.05 -0.04 6.97 6.79 2dipA18 GLN 80 HE22 -0.00 -0.06 0.01 -0.04 7.69 7.60 2dipA18 LYS 81 H -0.09 0.27 0.15 -0.55 8.42 8.20 2dipA18 LYS 81 HA -0.15 0.07 0.76 -0.75 4.32 4.24 2dipA18 LYS 81 HB2 -0.02 0.02 0.02 -0.04 1.87 1.85 2dipA18 LYS 81 HB3 0.03 0.00 0.07 -0.04 1.79 1.85 2dipA18 LYS 81 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.37 2dipA18 LYS 81 HG3 -0.03 0.21 -0.06 -0.04 1.46 1.53 2dipA18 LYS 81 HD2 -0.03 -0.13 -0.63 -0.04 1.69 0.85 2dipA18 LYS 81 HD3 -0.02 0.02 -0.16 -0.04 1.68 1.49 2dipA18 LYS 81 HE2 -0.01 0.00 -0.09 -0.04 2.99 2.85 2dipA18 LYS 81 HE3 -0.01 0.01 -0.12 -0.04 2.99 2.82 2dipA18 TRP 82 H -0.12 0.07 0.12 -0.55 7.97 7.49 2dipA18 TRP 82 HA -0.23 0.22 0.37 -0.75 4.62 4.23 2dipA18 TRP 82 HB2 -0.11 -0.02 0.00 -0.04 3.23 3.06 2dipA18 TRP 82 HB3 -0.16 0.00 -0.06 -0.04 3.23 2.97 2dipA18 TRP 82 HD1 -0.05 -0.01 0.05 -0.04 7.22 7.16 2dipA18 TRP 82 HE1 -0.03 0.01 -0.01 -0.04 10.20 10.12 2dipA18 TRP 82 HE3 -0.15 -0.06 -0.67 -0.04 7.59 6.67 2dipA18 TRP 82 HZ2 0.00 -0.01 -0.06 -0.04 7.44 7.33 2dipA18 TRP 82 HZ3 -0.01 0.23 0.08 -0.04 7.13 7.38 2dipA18 TRP 82 HH2 0.05 -0.01 -0.10 -0.04 7.19 7.08 2dipA18 ARG 83 H -0.31 0.38 0.30 -0.55 8.46 8.28 2dipA18 ARG 83 HA -0.16 0.16 0.96 -0.75 4.34 4.56 2dipA18 ARG 83 HB2 -1.70 -0.11 0.07 -0.04 1.90 0.12 2dipA18 ARG 83 HB3 -0.28 0.02 0.02 -0.04 1.80 1.52 2dipA18 ARG 83 HG2 -0.19 0.16 -0.09 -0.04 1.67 1.51 2dipA18 ARG 83 HG3 -0.50 0.01 -0.19 -0.04 1.67 0.95 2dipA18 ARG 83 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 2dipA18 ARG 83 HD3 0.12 -0.07 -0.08 -0.04 3.22 3.15 2dipA18 SER 84 H -0.06 0.16 0.13 -0.55 8.46 8.15 2dipA18 SER 84 HA 0.01 0.09 0.59 -0.75 4.49 4.43 2dipA18 SER 84 HB2 0.03 0.10 0.06 -0.04 3.95 4.10 2dipA18 SER 84 HB3 0.00 -0.02 0.11 -0.04 3.93 3.99 2dipA18 LEU 85 H 0.11 0.33 0.36 -0.55 8.37 8.62 2dipA18 LEU 85 HA 0.21 0.04 0.48 -0.75 4.35 4.33 2dipA18 LEU 85 HB2 0.28 0.04 0.04 -0.04 1.64 1.97 2dipA18 LEU 85 HB3 0.31 0.04 0.02 -0.04 1.64 1.96 2dipA18 LEU 85 HG 0.20 0.05 0.02 -0.04 1.64 1.87 2dipA18 LEU 85 HD13 -0.08 -0.03 -0.31 -0.04 0.93 0.47 2dipA18 LEU 85 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 2dipA18 GLU 86 H 0.18 0.06 0.14 -0.55 8.60 8.43 2dipA18 GLU 86 HA 0.10 0.11 0.63 -0.75 4.29 4.37 2dipA18 GLU 86 HB2 0.09 0.10 0.00 -0.04 2.09 2.24 2dipA18 GLU 86 HB3 0.10 0.01 0.08 -0.04 1.99 2.14 2dipA18 GLU 86 HG2 0.15 -0.07 0.11 -0.04 2.34 2.50 2dipA18 GLU 86 HG3 0.15 -0.01 -0.01 -0.04 2.34 2.43 2dipA18 LYS 87 H 0.07 0.12 0.15 -0.55 8.42 8.20 2dipA18 LYS 87 HA 0.00 0.07 0.50 -0.75 4.32 4.15 2dipA18 LYS 87 HB2 0.04 0.03 0.09 -0.04 1.87 1.98 2dipA18 LYS 87 HB3 0.03 0.02 0.07 -0.04 1.79 1.87 2dipA18 LYS 87 HG2 -0.02 -0.09 0.05 -0.04 1.46 1.36 2dipA18 LYS 87 HG3 -0.00 0.10 0.02 -0.04 1.46 1.54 2dipA18 LYS 87 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 2dipA18 LYS 87 HD3 0.02 0.05 -0.01 -0.04 1.68 1.70 2dipA18 LYS 87 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 2dipA18 LYS 87 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.88 2dipA18 ARG 88 H -0.08 0.09 0.09 -0.55 8.46 8.01 2dipA18 ARG 88 HA 0.08 -0.00 0.32 -0.75 4.34 3.98 2dipA18 ARG 88 HB2 -0.04 0.01 0.11 -0.04 1.90 1.93 2dipA18 ARG 88 HB3 0.01 0.02 0.05 -0.04 1.80 1.84 2dipA18 ARG 88 HG2 0.09 -0.01 -0.20 -0.04 1.67 1.51 2dipA18 ARG 88 HG3 0.24 0.01 0.02 -0.04 1.67 1.90 2dipA18 ARG 88 HD2 0.03 -0.00 -0.04 -0.04 3.22 3.17 2dipA18 ARG 88 HD3 0.06 0.01 -0.06 -0.04 3.22 3.18 2dipA18 ALA 89 H 0.11 0.09 0.10 -0.55 8.40 8.15 2dipA18 ALA 89 HA 0.05 0.18 0.49 -0.75 4.34 4.30 2dipA18 ALA 89 HB3 0.06 -0.01 0.18 -0.04 1.41 1.60 2dipA18 ASP 90 H 0.04 0.71 -0.56 -0.55 8.40 8.04 2dipA18 ASP 90 HA 0.02 0.15 0.90 -0.75 4.63 4.96 2dipA18 ASP 90 HB2 0.03 -0.03 -0.19 -0.04 2.71 2.48 2dipA18 ASP 90 HB3 0.02 0.01 -0.04 -0.04 2.70 2.65 2dipA18 GLU 91 H 0.02 0.21 0.06 -0.55 8.60 8.34 2dipA18 GLU 91 HA 0.01 0.19 0.93 -0.75 4.29 4.67 2dipA18 GLU 91 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 2dipA18 GLU 91 HB3 0.01 -0.00 -0.04 -0.04 1.99 1.92 2dipA18 GLU 91 HG2 0.02 0.11 -0.11 -0.04 2.34 2.32 2dipA18 GLU 91 HG3 0.02 -0.01 -0.27 -0.04 2.34 2.03 2dipA18 VAL 92 H 0.01 0.28 0.04 -0.55 8.24 8.02 2dipA18 VAL 92 HA 0.01 0.17 0.84 -0.75 4.13 4.39 2dipA18 VAL 92 HB 0.00 -0.05 -0.03 -0.04 2.12 2.00 2dipA18 VAL 92 HG13 0.01 -0.00 -0.27 -0.04 0.97 0.66 2dipA18 VAL 92 HG23 0.00 0.01 0.03 -0.04 0.95 0.94 2dipA18 SER 93 H 0.00 0.24 -0.01 -0.55 8.46 8.15 2dipA18 SER 93 HA 0.00 0.20 0.86 -0.75 4.49 4.80 2dipA18 SER 93 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.89 2dipA18 SER 93 HB3 0.00 0.05 0.12 -0.04 3.93 4.07 2dipA18 GLY 94 H 0.00 0.08 -0.48 -0.55 8.43 7.49 2dipA18 GLY 94 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 2dipA18 GLY 94 HA3 0.00 0.18 0.65 -0.51 4.01 4.33 2dipA18 PRO 95 HA 0.00 0.12 0.39 -0.51 4.44 4.44 2dipA18 PRO 95 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.24 2dipA18 PRO 95 HB3 -0.00 0.04 0.09 -0.04 2.02 2.10 2dipA18 PRO 95 HG2 -0.00 -0.02 0.09 -0.04 2.03 2.06 2dipA18 PRO 95 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 2dipA18 PRO 95 HD2 -0.00 0.12 0.22 -0.04 3.68 3.98 2dipA18 PRO 95 HD3 -0.00 0.12 0.15 -0.04 3.65 3.88 2dipA18 SER 96 H -0.00 0.04 -0.24 -0.55 8.46 7.72 2dipA18 SER 96 HA -0.00 0.02 0.24 -0.75 4.49 4.00 2dipA18 SER 96 HB2 0.00 0.16 -0.36 -0.04 3.95 3.72 2dipA18 SER 96 HB3 0.00 -0.03 0.22 -0.04 3.93 4.08 2dipA18 SER 97 H -0.00 -0.02 -0.18 -0.55 8.46 7.71 2dipA18 SER 97 HA -0.00 0.21 0.86 -0.75 4.49 4.80 2dipA18 SER 97 HB2 -0.00 0.09 -0.11 -0.04 3.95 3.89 2dipA18 SER 97 HB3 -0.00 -0.06 -0.03 -0.04 3.93 3.80 2dipA18 GLY 98 H -0.00 0.10 0.04 -0.55 8.43 8.02 2dipA18 GLY 98 HA2 -0.00 0.04 0.18 -0.51 4.01 3.72 2dipA18 GLY 98 HA3 -0.00 0.18 0.48 -0.51 4.01 4.16