============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 28 1.000 -2.827 -10.491 -5.225 -99.200 -91.000 PHE 38 1.000 7.889 -4.139 1.337 -99.200 -91.000 PHE 40 1.000 5.877 -8.364 4.330 -99.200 -91.000 PHE 42 1.000 3.122 -14.119 6.715 -99.200 -91.000 TYR 46 0.840 -1.382 -13.914 10.132 -99.200 -91.000 PHE 64 1.000 -9.251 -19.915 0.516 -99.200 -91.000 PHE 76 1.000 -1.798 -12.605 -2.165 -99.200 -91.000 TRP 77 1.040 -1.259 -11.540 3.484 -99.200 -91.000 TRP6 77 1.020 -2.877 -10.067 2.601 -99.200 -91.000 TYR 80 0.840 -2.668 -6.243 -1.799 -99.200 -91.000 PHE 81 1.000 0.386 -5.578 3.691 -99.200 -91.000 TYR 82 0.840 8.026 -3.149 -3.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3aA18 GLY 1 HA2 0.01 -0.03 0.16 -0.51 4.01 3.63 1x3aA18 GLY 1 HA3 0.01 -0.03 0.11 -0.51 4.01 3.59 1x3aA18 SER 2 H 0.01 0.15 -0.02 -0.55 8.46 8.05 1x3aA18 SER 2 HA 0.01 0.19 0.92 -0.75 4.49 4.85 1x3aA18 SER 2 HB2 0.01 -0.03 0.03 -0.04 3.95 3.91 1x3aA18 SER 2 HB3 0.01 0.04 -0.03 -0.04 3.93 3.90 1x3aA18 SER 3 H 0.01 0.26 -0.08 -0.55 8.46 8.10 1x3aA18 SER 3 HA 0.00 0.04 0.35 -0.75 4.49 4.12 1x3aA18 SER 3 HB2 0.00 -0.01 0.15 -0.04 3.95 4.05 1x3aA18 SER 3 HB3 0.00 0.02 -0.01 -0.04 3.93 3.91 1x3aA18 GLY 4 H 0.00 0.07 -0.10 -0.55 8.43 7.86 1x3aA18 GLY 4 HA2 0.00 0.01 0.23 -0.51 4.01 3.75 1x3aA18 GLY 4 HA3 0.00 0.20 0.69 -0.51 4.01 4.39 1x3aA18 SER 5 H 0.00 0.25 0.14 -0.55 8.46 8.31 1x3aA18 SER 5 HA 0.00 0.15 0.66 -0.75 4.49 4.55 1x3aA18 SER 5 HB2 0.00 0.07 -0.22 -0.04 3.95 3.76 1x3aA18 SER 5 HB3 0.00 -0.05 -0.09 -0.04 3.93 3.76 1x3aA18 SER 6 H 0.00 0.22 0.06 -0.55 8.46 8.20 1x3aA18 SER 6 HA 0.00 0.14 0.95 -0.75 4.49 4.82 1x3aA18 SER 6 HB2 0.00 0.02 0.19 -0.04 3.95 4.11 1x3aA18 SER 6 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 1x3aA18 GLY 7 H 0.00 0.16 0.05 -0.55 8.43 8.09 1x3aA18 GLY 7 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 1x3aA18 GLY 7 HA3 0.00 0.23 0.96 -0.51 4.01 4.70 1x3aA18 THR 8 H 0.00 0.19 0.20 -0.55 8.28 8.12 1x3aA18 THR 8 HA 0.00 0.18 0.84 -0.75 4.39 4.66 1x3aA18 THR 8 HB 0.00 0.03 0.03 -0.04 4.32 4.34 1x3aA18 THR 8 HG23 0.00 -0.01 0.07 -0.04 1.22 1.24 1x3aA18 ASN 9 H 0.00 0.11 0.15 -0.55 8.53 8.25 1x3aA18 ASN 9 HA 0.00 0.20 0.53 -0.75 4.76 4.74 1x3aA18 ASN 9 HB2 0.00 -0.08 0.10 -0.04 2.88 2.86 1x3aA18 ASN 9 HB3 0.00 0.01 0.19 -0.04 2.79 2.95 1x3aA18 ASN 9 HD21 0.00 -0.04 0.07 -0.04 7.03 7.02 1x3aA18 ASN 9 HD22 0.00 0.08 0.03 -0.04 7.74 7.81 1x3aA18 ASP 10 H 0.00 0.26 0.15 -0.55 8.40 8.26 1x3aA18 ASP 10 HA 0.00 0.17 0.73 -0.75 4.63 4.77 1x3aA18 ASP 10 HB2 -0.00 -0.00 0.22 -0.04 2.71 2.89 1x3aA18 ASP 10 HB3 -0.00 0.06 0.13 -0.04 2.70 2.85 1x3aA18 GLU 11 H 0.00 0.13 -0.65 -0.55 8.60 7.54 1x3aA18 GLU 11 HA 0.00 0.19 0.62 -0.75 4.29 4.35 1x3aA18 GLU 11 HB2 0.01 0.06 0.04 -0.04 2.09 2.16 1x3aA18 GLU 11 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 1x3aA18 GLU 11 HG2 0.01 0.04 -0.05 -0.04 2.34 2.30 1x3aA18 GLU 11 HG3 0.01 0.00 -0.26 -0.04 2.34 2.05 1x3aA18 GLU 12 H 0.01 0.17 -0.15 -0.55 8.60 8.08 1x3aA18 GLU 12 HA 0.01 0.12 0.38 -0.75 4.29 4.05 1x3aA18 GLU 12 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 1x3aA18 GLU 12 HB3 0.01 0.05 -0.03 -0.04 1.99 1.98 1x3aA18 GLU 12 HG2 0.01 0.04 0.01 -0.04 2.34 2.35 1x3aA18 GLU 12 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 1x3aA18 THR 13 H 0.00 0.10 -0.33 -0.55 8.28 7.50 1x3aA18 THR 13 HA 0.00 0.10 0.48 -0.75 4.39 4.23 1x3aA18 THR 13 HB 0.00 0.02 0.04 -0.04 4.32 4.34 1x3aA18 THR 13 HG23 -0.00 0.01 0.01 -0.04 1.22 1.20 1x3aA18 ILE 14 H 0.00 0.20 -0.24 -0.55 8.25 7.66 1x3aA18 ILE 14 HA -0.01 0.06 0.28 -0.75 4.18 3.76 1x3aA18 ILE 14 HB 0.01 0.19 0.13 -0.04 1.89 2.17 1x3aA18 ILE 14 HG12 -0.01 0.11 0.03 -0.04 1.49 1.59 1x3aA18 ILE 14 HG13 -0.00 0.16 0.21 -0.04 1.21 1.54 1x3aA18 ILE 14 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.70 1x3aA18 ILE 14 HD13 0.00 0.01 0.07 -0.04 0.88 0.91 1x3aA18 GLN 15 H 0.01 0.28 -0.49 -0.55 8.47 7.73 1x3aA18 GLN 15 HA 0.03 0.02 0.37 -0.75 4.36 4.02 1x3aA18 GLN 15 HB2 0.03 0.01 0.05 -0.04 2.15 2.20 1x3aA18 GLN 15 HB3 0.02 0.13 0.08 -0.04 2.02 2.21 1x3aA18 GLN 15 HG2 0.03 0.01 -0.26 -0.04 2.40 2.14 1x3aA18 GLN 15 HG3 0.05 -0.04 -0.05 -0.04 2.39 2.31 1x3aA18 GLN 15 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.90 1x3aA18 GLN 15 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 1x3aA18 GLN 16 H 0.01 0.25 -0.09 -0.55 8.47 8.11 1x3aA18 GLN 16 HA 0.02 -0.01 0.35 -0.75 4.36 3.97 1x3aA18 GLN 16 HB2 0.00 0.10 0.15 -0.04 2.15 2.36 1x3aA18 GLN 16 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 1x3aA18 GLN 16 HG2 0.01 0.14 0.22 -0.04 2.40 2.73 1x3aA18 GLN 16 HG3 0.01 -0.04 0.05 -0.04 2.39 2.36 1x3aA18 GLN 16 HE21 0.01 -0.01 0.04 -0.04 6.97 6.98 1x3aA18 GLN 16 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 1x3aA18 GLN 17 H -0.00 0.47 -0.37 -0.55 8.47 8.03 1x3aA18 GLN 17 HA -0.01 0.02 0.48 -0.75 4.36 4.10 1x3aA18 GLN 17 HB2 -0.02 0.16 0.13 -0.04 2.15 2.37 1x3aA18 GLN 17 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.93 1x3aA18 GLN 17 HG2 -0.02 -0.02 -0.02 -0.04 2.40 2.30 1x3aA18 GLN 17 HG3 -0.01 0.01 -0.07 -0.04 2.39 2.28 1x3aA18 GLN 17 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.94 1x3aA18 GLN 17 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.59 1x3aA18 ILE 18 H -0.01 0.56 0.06 -0.55 8.25 8.31 1x3aA18 ILE 18 HA -0.05 -0.01 0.35 -0.75 4.18 3.71 1x3aA18 ILE 18 HB 0.03 0.09 0.10 -0.04 1.89 2.07 1x3aA18 ILE 18 HG12 -0.06 -0.06 0.08 -0.04 1.49 1.41 1x3aA18 ILE 18 HG13 -0.02 0.25 0.14 -0.04 1.21 1.55 1x3aA18 ILE 18 HG23 -0.02 -0.02 0.01 -0.04 0.93 0.86 1x3aA18 ILE 18 HD13 0.01 -0.04 -0.15 -0.04 0.88 0.67 1x3aA18 LEU 19 H 0.03 0.37 -0.82 -0.55 8.37 7.40 1x3aA18 LEU 19 HA 0.10 0.02 0.50 -0.75 4.35 4.22 1x3aA18 LEU 19 HB2 0.03 0.31 0.13 -0.04 1.64 2.08 1x3aA18 LEU 19 HB3 0.05 -0.11 0.02 -0.04 1.64 1.56 1x3aA18 LEU 19 HG 0.05 0.20 -0.10 -0.04 1.64 1.75 1x3aA18 LEU 19 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 1x3aA18 LEU 19 HD23 0.08 -0.03 -0.02 -0.04 0.89 0.88 1x3aA18 ALA 20 H 0.01 0.46 -0.02 -0.55 8.40 8.31 1x3aA18 ALA 20 HA 0.01 -0.00 0.37 -0.75 4.34 3.96 1x3aA18 ALA 20 HB3 -0.01 0.01 0.12 -0.04 1.41 1.48 1x3aA18 LEU 21 H -0.01 0.31 -0.31 -0.55 8.37 7.82 1x3aA18 LEU 21 HA -0.12 -0.05 0.21 -0.75 4.35 3.63 1x3aA18 LEU 21 HB2 0.11 0.18 -0.03 -0.04 1.64 1.86 1x3aA18 LEU 21 HB3 -0.15 -0.05 -0.04 -0.04 1.64 1.36 1x3aA18 LEU 21 HG -0.08 0.02 -0.02 -0.04 1.64 1.52 1x3aA18 LEU 21 HD13 -0.21 0.01 -0.07 -0.04 0.93 0.61 1x3aA18 LEU 21 HD23 -0.15 -0.02 -0.07 -0.04 0.89 0.61 1x3aA18 SER 22 H 0.08 0.37 -0.68 -0.55 8.46 7.68 1x3aA18 SER 22 HA 0.20 0.02 0.38 -0.75 4.49 4.34 1x3aA18 SER 22 HB2 0.09 0.14 0.10 -0.04 3.95 4.24 1x3aA18 SER 22 HB3 0.12 -0.21 -0.12 -0.04 3.93 3.68 1x3aA18 ALA 23 H 0.03 0.46 -0.10 -0.55 8.40 8.25 1x3aA18 ALA 23 HA 0.05 0.06 0.55 -0.75 4.34 4.25 1x3aA18 ALA 23 HB3 0.02 -0.03 0.16 -0.04 1.41 1.52 1x3aA18 ASP 24 H 0.01 0.50 -0.94 -0.55 8.40 7.42 1x3aA18 ASP 24 HA 0.00 0.06 0.62 -0.75 4.63 4.56 1x3aA18 ASP 24 HB2 -0.04 0.12 -0.23 -0.04 2.71 2.52 1x3aA18 ASP 24 HB3 -0.12 0.08 -0.09 -0.04 2.70 2.52 1x3aA18 LYS 25 H -0.01 -0.00 0.21 -0.55 8.42 8.06 1x3aA18 LYS 25 HA 0.20 0.29 1.00 -0.75 4.32 5.06 1x3aA18 LYS 25 HB2 0.18 0.05 0.07 -0.04 1.87 2.13 1x3aA18 LYS 25 HB3 0.13 0.09 -0.08 -0.04 1.79 1.89 1x3aA18 LYS 25 HG2 0.03 0.00 -0.25 -0.04 1.46 1.21 1x3aA18 LYS 25 HG3 0.05 0.07 -0.05 -0.04 1.46 1.49 1x3aA18 LYS 25 HD2 0.03 -0.09 0.12 -0.04 1.69 1.70 1x3aA18 LYS 25 HD3 0.02 0.00 0.06 -0.04 1.68 1.71 1x3aA18 LYS 25 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 1x3aA18 LYS 25 HE3 0.05 0.05 -0.04 -0.04 2.99 3.01 1x3aA18 ARG 26 H -0.02 0.03 0.19 -0.55 8.46 8.11 1x3aA18 ARG 26 HA -0.02 0.08 0.35 -0.75 4.34 4.01 1x3aA18 ARG 26 HB2 -0.05 -0.00 0.07 -0.04 1.90 1.87 1x3aA18 ARG 26 HB3 -0.04 0.07 0.05 -0.04 1.80 1.85 1x3aA18 ARG 26 HG2 -0.01 0.05 0.08 -0.04 1.67 1.74 1x3aA18 ARG 26 HG3 -0.01 -0.07 0.13 -0.04 1.67 1.68 1x3aA18 ARG 26 HD2 -0.02 0.03 0.02 -0.04 3.22 3.20 1x3aA18 ARG 26 HD3 -0.01 0.03 0.03 -0.04 3.22 3.22 1x3aA18 ASN 27 H -0.17 -0.07 -0.97 -0.55 8.53 6.77 1x3aA18 ASN 27 HA -0.11 0.17 0.62 -0.75 4.76 4.68 1x3aA18 ASN 27 HB2 -0.18 0.04 -0.04 -0.04 2.88 2.65 1x3aA18 ASN 27 HB3 -0.21 -0.07 -0.07 -0.04 2.79 2.40 1x3aA18 ASN 27 HD21 -0.40 -0.16 -0.15 -0.04 7.03 6.28 1x3aA18 ASN 27 HD22 -1.13 0.29 -0.05 -0.04 7.74 6.81 1x3aA18 PHE 28 H -0.27 0.08 -0.01 -0.55 8.34 7.59 1x3aA18 PHE 28 HA -0.43 0.03 0.42 -0.75 4.62 3.89 1x3aA18 PHE 28 HB2 -0.07 0.01 0.23 -0.04 3.15 3.27 1x3aA18 PHE 28 HB3 -0.20 -0.02 0.06 -0.04 3.06 2.86 1x3aA18 PHE 28 HD2 -0.64 -0.03 0.13 -0.04 7.28 6.70 1x3aA18 PHE 28 HE2 -0.47 0.03 0.06 -0.04 7.38 6.96 1x3aA18 PHE 28 HZ -0.16 -0.07 0.01 -0.04 7.32 7.05 1x3aA18 LEU 29 H 0.03 0.34 -0.28 -0.55 8.37 7.91 1x3aA18 LEU 29 HA 0.02 0.09 0.58 -0.75 4.35 4.29 1x3aA18 LEU 29 HB2 0.02 -0.03 -0.02 -0.04 1.64 1.57 1x3aA18 LEU 29 HB3 0.01 -0.01 -0.12 -0.04 1.64 1.48 1x3aA18 LEU 29 HG 0.06 -0.02 -0.13 -0.04 1.64 1.51 1x3aA18 LEU 29 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 1x3aA18 LEU 29 HD23 0.02 0.01 -0.08 -0.04 0.89 0.79 1x3aA18 ARG 30 H -0.03 0.14 -0.24 -0.55 8.46 7.78 1x3aA18 ARG 30 HA -0.03 -0.08 0.42 -0.75 4.34 3.90 1x3aA18 ARG 30 HB2 -0.03 -0.04 0.20 -0.04 1.90 1.98 1x3aA18 ARG 30 HB3 -0.05 0.02 0.30 -0.04 1.80 2.04 1x3aA18 ARG 30 HG2 -0.02 -0.08 -0.09 -0.04 1.67 1.44 1x3aA18 ARG 30 HG3 -0.03 0.09 -0.41 -0.04 1.67 1.28 1x3aA18 ARG 30 HD2 -0.03 0.00 0.04 -0.04 3.22 3.20 1x3aA18 ARG 30 HD3 -0.02 -0.05 0.02 -0.04 3.22 3.13 1x3aA18 ASP 31 H -0.05 0.07 0.21 -0.55 8.40 8.09 1x3aA18 ASP 31 HA -0.11 0.21 0.90 -0.75 4.63 4.88 1x3aA18 ASP 31 HB2 -0.08 -0.02 0.09 -0.04 2.71 2.66 1x3aA18 ASP 31 HB3 -0.05 0.06 -0.00 -0.04 2.70 2.67 1x3aA18 PRO 32 HA -0.29 0.05 0.42 -0.51 4.44 4.11 1x3aA18 PRO 32 HB2 -0.58 0.10 0.01 -0.04 2.28 1.76 1x3aA18 PRO 32 HB3 -2.08 -0.02 0.08 -0.04 2.02 -0.04 1x3aA18 PRO 32 HG2 -0.28 0.05 0.05 -0.04 2.03 1.81 1x3aA18 PRO 32 HG3 -0.86 0.02 0.06 -0.04 2.03 1.21 1x3aA18 PRO 32 HD2 -0.19 0.06 0.20 -0.04 3.68 3.70 1x3aA18 PRO 32 HD3 -0.38 0.17 0.17 -0.04 3.65 3.58 1x3aA18 PRO 33 HA -0.04 0.12 0.42 -0.51 4.44 4.42 1x3aA18 PRO 33 HB2 -0.01 -0.17 0.11 -0.04 2.28 2.17 1x3aA18 PRO 33 HB3 -0.02 0.08 0.14 -0.04 2.02 2.19 1x3aA18 PRO 33 HG2 -0.01 -0.09 -0.01 -0.04 2.03 1.88 1x3aA18 PRO 33 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 1x3aA18 PRO 33 HD2 -0.14 0.09 0.18 -0.04 3.68 3.77 1x3aA18 PRO 33 HD3 -0.06 0.18 0.19 -0.04 3.65 3.92 1x3aA18 ALA 34 H -0.01 0.07 0.18 -0.55 8.40 8.08 1x3aA18 ALA 34 HA 0.00 0.23 0.61 -0.75 4.34 4.43 1x3aA18 ALA 34 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 1x3aA18 GLY 35 H 0.01 -0.02 0.06 -0.55 8.43 7.93 1x3aA18 GLY 35 HA2 0.02 0.04 0.32 -0.51 4.01 3.88 1x3aA18 GLY 35 HA3 0.02 -0.02 0.28 -0.51 4.01 3.78 1x3aA18 VAL 36 H 0.02 -0.05 -0.47 -0.55 8.24 7.19 1x3aA18 VAL 36 HA 0.07 -0.01 0.37 -0.75 4.13 3.80 1x3aA18 VAL 36 HB 0.07 -0.04 0.01 -0.04 2.12 2.12 1x3aA18 VAL 36 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.81 1x3aA18 VAL 36 HG23 0.19 -0.01 -0.13 -0.04 0.95 0.97 1x3aA18 GLN 37 H 0.10 0.09 0.09 -0.55 8.47 8.20 1x3aA18 GLN 37 HA 0.09 0.27 0.83 -0.75 4.36 4.79 1x3aA18 GLN 37 HB2 0.06 -0.03 0.14 -0.04 2.15 2.29 1x3aA18 GLN 37 HB3 0.05 0.09 0.07 -0.04 2.02 2.19 1x3aA18 GLN 37 HG2 0.07 -0.03 0.18 -0.04 2.40 2.58 1x3aA18 GLN 37 HG3 0.08 -0.02 0.22 -0.04 2.39 2.64 1x3aA18 GLN 37 HE21 0.03 -0.01 0.06 -0.04 6.97 7.00 1x3aA18 GLN 37 HE22 0.04 0.01 0.07 -0.04 7.69 7.77 1x3aA18 PHE 38 H 0.23 0.39 -0.24 -0.55 8.34 8.16 1x3aA18 PHE 38 HA 0.13 0.11 0.53 -0.75 4.62 4.64 1x3aA18 PHE 38 HB2 0.15 0.00 0.00 -0.04 3.15 3.27 1x3aA18 PHE 38 HB3 0.04 0.05 0.16 -0.04 3.06 3.28 1x3aA18 PHE 38 HD2 0.11 0.01 -0.01 -0.04 7.28 7.35 1x3aA18 PHE 38 HE2 -0.02 0.11 -0.00 -0.04 7.38 7.43 1x3aA18 PHE 38 HZ 0.28 -0.05 -0.10 -0.04 7.32 7.41 1x3aA18 ASN 39 H 0.06 0.42 0.07 -0.55 8.53 8.53 1x3aA18 ASN 39 HA -0.06 0.05 0.32 -0.75 4.76 4.31 1x3aA18 ASN 39 HB2 -0.02 0.03 0.19 -0.04 2.88 3.04 1x3aA18 ASN 39 HB3 -0.07 -0.03 0.13 -0.04 2.79 2.78 1x3aA18 ASN 39 HD21 0.02 0.03 0.07 -0.04 7.03 7.10 1x3aA18 ASN 39 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 1x3aA18 PHE 40 H -0.19 0.57 0.51 -0.55 8.34 8.68 1x3aA18 PHE 40 HA -0.42 0.12 0.86 -0.75 4.62 4.43 1x3aA18 PHE 40 HB2 -1.56 0.03 -0.04 -0.04 3.15 1.53 1x3aA18 PHE 40 HB3 -0.63 0.13 0.15 -0.04 3.06 2.67 1x3aA18 PHE 40 HD2 0.03 0.04 -0.09 -0.04 7.28 7.22 1x3aA18 PHE 40 HE2 0.36 0.00 -0.15 -0.04 7.38 7.56 1x3aA18 PHE 40 HZ 0.59 0.04 -0.11 -0.04 7.32 7.79 1x3aA18 ASP 41 H -0.75 0.23 0.06 -0.55 8.40 7.40 1x3aA18 ASP 41 HA -0.35 0.25 1.00 -0.75 4.63 4.78 1x3aA18 ASP 41 HB2 -0.29 0.08 0.14 -0.04 2.71 2.60 1x3aA18 ASP 41 HB3 -0.23 -0.18 0.12 -0.04 2.70 2.37 1x3aA18 PHE 42 H -0.28 0.35 0.06 -0.55 8.34 7.91 1x3aA18 PHE 42 HA -0.11 0.09 0.34 -0.75 4.62 4.19 1x3aA18 PHE 42 HB2 0.61 0.16 0.10 -0.04 3.15 3.99 1x3aA18 PHE 42 HB3 0.15 0.01 0.09 -0.04 3.06 3.27 1x3aA18 PHE 42 HD2 0.32 0.03 0.01 -0.04 7.28 7.60 1x3aA18 PHE 42 HE2 0.28 0.06 -0.04 -0.04 7.38 7.64 1x3aA18 PHE 42 HZ -0.06 0.03 -0.04 -0.04 7.32 7.20 1x3aA18 ASP 43 H -0.17 0.02 -0.63 -0.55 8.40 7.07 1x3aA18 ASP 43 HA -0.33 0.15 0.53 -0.75 4.63 4.22 1x3aA18 ASP 43 HB2 -0.12 -0.03 0.04 -0.04 2.71 2.55 1x3aA18 ASP 43 HB3 -0.11 0.07 0.00 -0.04 2.70 2.62 1x3aA18 GLN 44 H -0.23 0.26 -0.05 -0.55 8.47 7.90 1x3aA18 GLN 44 HA -0.13 0.20 0.79 -0.75 4.36 4.47 1x3aA18 GLN 44 HB2 -0.20 -0.01 0.14 -0.04 2.15 2.04 1x3aA18 GLN 44 HB3 -0.15 0.03 0.05 -0.04 2.02 1.90 1x3aA18 GLN 44 HG2 -0.10 0.05 -0.00 -0.04 2.40 2.30 1x3aA18 GLN 44 HG3 -0.12 -0.06 -0.05 -0.04 2.39 2.12 1x3aA18 GLN 44 HE21 -0.07 -0.01 -0.02 -0.04 6.97 6.82 1x3aA18 GLN 44 HE22 -0.07 0.02 -0.01 -0.04 7.69 7.59 1x3aA18 MET 45 H -0.26 0.42 0.05 -0.55 8.47 8.14 1x3aA18 MET 45 HA -0.22 0.14 0.69 -0.75 4.52 4.38 1x3aA18 MET 45 HB2 -0.07 -0.04 -0.11 -0.04 2.15 1.90 1x3aA18 MET 45 HB3 -0.26 0.04 -0.07 -0.04 2.03 1.70 1x3aA18 MET 45 HG2 -0.50 0.01 -0.02 -0.04 2.63 2.07 1x3aA18 MET 45 HG3 -0.32 0.02 -0.08 -0.04 2.56 2.14 1x3aA18 MET 45 HE3 -0.81 0.01 -0.05 -0.04 2.10 1.20 1x3aA18 TYR 46 H -0.07 0.22 -0.20 -0.55 8.29 7.68 1x3aA18 TYR 46 HA 0.05 -0.02 0.33 -0.75 4.56 4.17 1x3aA18 TYR 46 HB2 -1.19 -0.03 0.18 -0.04 3.06 1.98 1x3aA18 TYR 46 HB3 -0.47 0.06 0.16 -0.04 2.98 2.68 1x3aA18 TYR 46 HD2 -0.00 0.02 -0.01 -0.04 7.15 7.12 1x3aA18 TYR 46 HE2 0.03 -0.00 -0.04 -0.04 6.85 6.80 1x3aA18 PRO 47 HA -0.73 0.06 0.45 -0.51 4.44 3.72 1x3aA18 PRO 47 HB2 -0.25 0.04 -0.06 -0.04 2.28 1.97 1x3aA18 PRO 47 HB3 -0.44 0.03 0.06 -0.04 2.02 1.63 1x3aA18 PRO 47 HG2 -0.20 0.10 -0.05 -0.04 2.03 1.85 1x3aA18 PRO 47 HG3 -0.17 0.10 0.02 -0.04 2.03 1.93 1x3aA18 PRO 47 HD2 -0.17 -0.08 -0.79 -0.04 3.68 2.60 1x3aA18 PRO 47 HD3 -0.14 0.18 -0.02 -0.04 3.65 3.62 1x3aA18 VAL 48 H -0.20 0.25 -0.25 -0.55 8.24 7.49 1x3aA18 VAL 48 HA -0.10 0.00 0.34 -0.75 4.13 3.62 1x3aA18 VAL 48 HB -0.13 0.05 0.14 -0.04 2.12 2.14 1x3aA18 VAL 48 HG13 -0.02 -0.02 0.04 -0.04 0.97 0.92 1x3aA18 VAL 48 HG23 -0.13 -0.00 0.12 -0.04 0.95 0.90 1x3aA18 ALA 49 H -0.27 0.41 -0.81 -0.55 8.40 7.18 1x3aA18 ALA 49 HA -0.18 0.05 0.55 -0.75 4.34 4.01 1x3aA18 ALA 49 HB3 -1.71 0.06 0.01 -0.04 1.41 -0.27 1x3aA18 LEU 50 H -0.28 0.39 0.01 -0.55 8.37 7.94 1x3aA18 LEU 50 HA 0.02 0.01 0.37 -0.75 4.35 4.00 1x3aA18 LEU 50 HB2 -0.17 0.28 0.24 -0.04 1.64 1.96 1x3aA18 LEU 50 HB3 -0.05 -0.04 0.01 -0.04 1.64 1.52 1x3aA18 LEU 50 HG -0.18 -0.03 0.07 -0.04 1.64 1.47 1x3aA18 LEU 50 HD13 0.07 -0.01 0.05 -0.04 0.93 0.99 1x3aA18 LEU 50 HD23 -0.18 -0.04 0.08 -0.04 0.89 0.71 1x3aA18 VAL 51 H -0.07 0.30 -0.48 -0.55 8.24 7.45 1x3aA18 VAL 51 HA 0.01 0.04 0.42 -0.75 4.13 3.84 1x3aA18 VAL 51 HB -0.00 0.17 0.05 -0.04 2.12 2.30 1x3aA18 VAL 51 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.86 1x3aA18 VAL 51 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 1x3aA18 MET 52 H 0.02 0.33 -0.19 -0.55 8.47 8.08 1x3aA18 MET 52 HA 0.10 0.03 0.42 -0.75 4.52 4.31 1x3aA18 MET 52 HB2 0.12 0.13 0.11 -0.04 2.15 2.47 1x3aA18 MET 52 HB3 0.20 -0.06 0.11 -0.04 2.03 2.25 1x3aA18 MET 52 HG2 0.09 0.02 0.11 -0.04 2.63 2.82 1x3aA18 MET 52 HG3 0.17 -0.01 0.07 -0.04 2.56 2.75 1x3aA18 MET 52 HE3 0.24 -0.00 -0.02 -0.04 2.10 2.27 1x3aA18 LEU 53 H 0.09 0.32 -0.68 -0.55 8.37 7.55 1x3aA18 LEU 53 HA 0.16 0.10 0.64 -0.75 4.35 4.49 1x3aA18 LEU 53 HB2 0.12 0.27 0.23 -0.04 1.64 2.21 1x3aA18 LEU 53 HB3 0.13 -0.04 0.00 -0.04 1.64 1.69 1x3aA18 LEU 53 HG 0.37 0.10 -0.14 -0.04 1.64 1.94 1x3aA18 LEU 53 HD13 0.32 -0.01 -0.04 -0.04 0.93 1.15 1x3aA18 LEU 53 HD23 0.25 -0.01 -0.07 -0.04 0.89 1.02 1x3aA18 GLN 54 H 0.06 0.43 0.09 -0.55 8.47 8.50 1x3aA18 GLN 54 HA 0.05 0.01 0.29 -0.75 4.36 3.96 1x3aA18 GLN 54 HB2 0.03 -0.02 0.07 -0.04 2.15 2.19 1x3aA18 GLN 54 HB3 0.04 -0.02 0.12 -0.04 2.02 2.12 1x3aA18 GLN 54 HG2 0.03 0.04 0.20 -0.04 2.40 2.64 1x3aA18 GLN 54 HG3 0.04 0.12 -0.04 -0.04 2.39 2.48 1x3aA18 GLN 54 HE21 0.02 0.07 -0.03 -0.04 6.97 7.00 1x3aA18 GLN 54 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 1x3aA18 GLU 55 H 0.07 0.06 -1.03 -0.55 8.60 7.15 1x3aA18 GLU 55 HA 0.05 0.12 0.71 -0.75 4.29 4.41 1x3aA18 GLU 55 HB2 0.05 -0.06 0.00 -0.04 2.09 2.04 1x3aA18 GLU 55 HB3 0.05 0.02 -0.01 -0.04 1.99 2.00 1x3aA18 GLU 55 HG2 0.08 -0.04 0.00 -0.04 2.34 2.35 1x3aA18 GLU 55 HG3 0.09 0.06 -0.08 -0.04 2.34 2.36 1x3aA18 ASP 56 H 0.09 0.31 -0.11 -0.55 8.40 8.15 1x3aA18 ASP 56 HA 0.07 0.06 0.89 -0.75 4.63 4.90 1x3aA18 ASP 56 HB2 0.13 0.25 0.34 -0.04 2.71 3.38 1x3aA18 ASP 56 HB3 0.11 -0.25 0.10 -0.04 2.70 2.62 1x3aA18 GLU 57 H 0.05 0.22 0.15 -0.55 8.60 8.47 1x3aA18 GLU 57 HA 0.05 0.17 0.46 -0.75 4.29 4.21 1x3aA18 GLU 57 HB2 0.03 0.10 0.07 -0.04 2.09 2.25 1x3aA18 GLU 57 HB3 0.04 -0.05 0.17 -0.04 1.99 2.10 1x3aA18 GLU 57 HG2 0.02 0.02 -0.04 -0.04 2.34 2.30 1x3aA18 GLU 57 HG3 0.03 -0.02 -0.38 -0.04 2.34 1.93 1x3aA18 LEU 58 H 0.05 0.11 0.03 -0.55 8.37 8.02 1x3aA18 LEU 58 HA 0.04 0.08 0.34 -0.75 4.35 4.05 1x3aA18 LEU 58 HB2 0.06 -0.05 0.10 -0.04 1.64 1.71 1x3aA18 LEU 58 HB3 0.07 0.12 -0.15 -0.04 1.64 1.63 1x3aA18 LEU 58 HG 0.04 -0.04 0.03 -0.04 1.64 1.62 1x3aA18 LEU 58 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 1x3aA18 LEU 58 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86 1x3aA18 LEU 59 H 0.08 0.03 -0.36 -0.55 8.37 7.57 1x3aA18 LEU 59 HA 0.11 0.09 0.37 -0.75 4.35 4.17 1x3aA18 LEU 59 HB2 0.12 -0.00 0.09 -0.04 1.64 1.80 1x3aA18 LEU 59 HB3 0.10 0.17 0.11 -0.04 1.64 1.99 1x3aA18 LEU 59 HG 0.06 -0.01 -0.29 -0.04 1.64 1.36 1x3aA18 LEU 59 HD13 -0.31 -0.01 -0.01 -0.04 0.93 0.56 1x3aA18 LEU 59 HD23 0.29 0.04 -0.12 -0.04 0.89 1.06 1x3aA18 SER 60 H 0.06 0.41 -0.14 -0.55 8.46 8.24 1x3aA18 SER 60 HA -0.03 -0.01 0.38 -0.75 4.49 4.08 1x3aA18 SER 60 HB2 0.08 -0.04 -0.02 -0.04 3.95 3.93 1x3aA18 SER 60 HB3 0.09 -0.02 0.10 -0.04 3.93 4.05 1x3aA18 LYS 61 H 0.03 0.59 0.01 -0.55 8.42 8.50 1x3aA18 LYS 61 HA 0.00 -0.03 0.33 -0.75 4.32 3.87 1x3aA18 LYS 61 HB2 0.02 0.06 0.10 -0.04 1.87 2.01 1x3aA18 LYS 61 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.70 1x3aA18 LYS 61 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.41 1x3aA18 LYS 61 HG3 0.02 0.12 -0.00 -0.04 1.46 1.55 1x3aA18 LYS 61 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.62 1x3aA18 LYS 61 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1x3aA18 LYS 61 HE2 0.01 -0.07 -0.14 -0.04 2.99 2.76 1x3aA18 LYS 61 HE3 0.01 0.04 -0.06 -0.04 2.99 2.94 1x3aA18 MET 62 H 0.01 0.63 -0.38 -0.55 8.47 8.18 1x3aA18 MET 62 HA 0.00 -0.01 0.48 -0.75 4.52 4.23 1x3aA18 MET 62 HB2 0.08 0.20 0.26 -0.04 2.15 2.64 1x3aA18 MET 62 HB3 0.11 -0.05 0.05 -0.04 2.03 2.10 1x3aA18 MET 62 HG2 0.06 -0.13 0.02 -0.04 2.63 2.53 1x3aA18 MET 62 HG3 0.13 0.33 0.10 -0.04 2.56 3.09 1x3aA18 MET 62 HE3 0.16 0.05 -0.13 -0.04 2.10 2.14 1x3aA18 ARG 63 H -0.23 0.72 0.20 -0.55 8.46 8.59 1x3aA18 ARG 63 HA -0.95 -0.03 0.29 -0.75 4.34 2.89 1x3aA18 ARG 63 HB2 -1.09 -0.02 0.09 -0.04 1.90 0.84 1x3aA18 ARG 63 HB3 -0.49 0.09 0.19 -0.04 1.80 1.55 1x3aA18 ARG 63 HG2 -0.81 0.05 -0.39 -0.04 1.67 0.48 1x3aA18 ARG 63 HG3 -2.23 -0.06 -0.09 -0.04 1.67 -0.75 1x3aA18 ARG 63 HD2 -1.59 -0.03 -0.08 -0.04 3.22 1.48 1x3aA18 ARG 63 HD3 -0.48 0.02 -0.07 -0.04 3.22 2.65 1x3aA18 PHE 64 H -0.10 0.65 -0.25 -0.55 8.34 8.09 1x3aA18 PHE 64 HA -0.23 0.04 0.45 -0.75 4.62 4.13 1x3aA18 PHE 64 HB2 -0.13 0.06 0.07 -0.04 3.15 3.11 1x3aA18 PHE 64 HB3 -0.10 0.07 0.05 -0.04 3.06 3.04 1x3aA18 PHE 64 HD2 -0.07 0.02 -0.03 -0.04 7.28 7.16 1x3aA18 PHE 64 HE2 -0.04 -0.04 0.02 -0.04 7.38 7.29 1x3aA18 PHE 64 HZ -0.03 -0.04 0.01 -0.04 7.32 7.22 1x3aA18 ALA 65 H 0.03 0.47 -0.06 -0.55 8.40 8.29 1x3aA18 ALA 65 HA 0.04 -0.00 0.56 -0.75 4.34 4.19 1x3aA18 ALA 65 HB3 -0.01 0.03 0.16 -0.04 1.41 1.55 1x3aA18 LEU 66 H -0.14 0.53 -0.51 -0.55 8.37 7.71 1x3aA18 LEU 66 HA -0.03 0.10 0.86 -0.75 4.35 4.53 1x3aA18 LEU 66 HB2 -0.16 0.02 -0.07 -0.04 1.64 1.39 1x3aA18 LEU 66 HB3 0.04 -0.13 0.13 -0.04 1.64 1.64 1x3aA18 LEU 66 HG -0.02 0.20 -0.26 -0.04 1.64 1.52 1x3aA18 LEU 66 HD13 0.24 -0.03 -0.09 -0.04 0.93 1.01 1x3aA18 LEU 66 HD23 0.04 0.01 -0.24 -0.04 0.89 0.65 1x3aA18 VAL 67 H -0.15 0.45 -0.21 -0.55 8.24 7.78 1x3aA18 VAL 67 HA -0.16 -0.05 0.36 -0.75 4.13 3.53 1x3aA18 VAL 67 HB -0.66 0.15 -0.08 -0.04 2.12 1.49 1x3aA18 VAL 67 HG13 -0.35 -0.00 -0.13 -0.04 0.97 0.44 1x3aA18 VAL 67 HG23 -0.39 -0.06 -0.06 -0.04 0.95 0.39 1x3aA18 PRO 68 HA -0.13 0.35 0.24 -0.51 4.44 4.40 1x3aA18 PRO 68 HB2 -0.05 0.07 -0.10 -0.04 2.28 2.16 1x3aA18 PRO 68 HB3 -0.09 -0.11 0.05 -0.04 2.02 1.83 1x3aA18 PRO 68 HG2 -0.05 0.07 -0.06 -0.04 2.03 1.96 1x3aA18 PRO 68 HG3 -0.06 -0.01 0.05 -0.04 2.03 1.97 1x3aA18 PRO 68 HD2 -0.08 0.16 0.32 -0.04 3.68 4.05 1x3aA18 PRO 68 HD3 -0.15 0.02 0.23 -0.04 3.65 3.71 1x3aA18 LYS 69 H -0.07 0.16 -0.42 -0.55 8.42 7.54 1x3aA18 LYS 69 HA -0.02 0.00 0.21 -0.75 4.32 3.75 1x3aA18 LYS 69 HB2 -0.03 0.04 -0.23 -0.04 1.87 1.62 1x3aA18 LYS 69 HB3 -0.03 -0.12 -0.13 -0.04 1.79 1.47 1x3aA18 LYS 69 HG2 -0.01 -0.09 0.01 -0.04 1.46 1.33 1x3aA18 LYS 69 HG3 -0.00 0.23 0.09 -0.04 1.46 1.73 1x3aA18 LYS 69 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1x3aA18 LYS 69 HD3 -0.00 0.02 -0.34 -0.04 1.68 1.32 1x3aA18 LYS 69 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.90 1x3aA18 LYS 69 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 1x3aA18 LEU 70 H -0.04 0.22 -0.72 -0.55 8.37 7.29 1x3aA18 LEU 70 HA 0.01 0.06 0.65 -0.75 4.35 4.31 1x3aA18 LEU 70 HB2 0.05 0.15 0.22 -0.04 1.64 2.02 1x3aA18 LEU 70 HB3 0.05 -0.08 -0.00 -0.04 1.64 1.56 1x3aA18 LEU 70 HG 0.03 -0.00 0.12 -0.04 1.64 1.74 1x3aA18 LEU 70 HD13 0.10 -0.03 -0.01 -0.04 0.93 0.95 1x3aA18 LEU 70 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 1x3aA18 VAL 71 H 0.01 0.29 0.14 -0.55 8.24 8.13 1x3aA18 VAL 71 HA -0.01 0.21 0.88 -0.75 4.13 4.46 1x3aA18 VAL 71 HB 0.00 -0.12 0.16 -0.04 2.12 2.13 1x3aA18 VAL 71 HG13 0.03 0.05 -0.16 -0.04 0.97 0.84 1x3aA18 VAL 71 HG23 0.08 0.07 -0.12 -0.04 0.95 0.94 1x3aA18 LYS 72 H -0.03 0.12 0.17 -0.55 8.42 8.12 1x3aA18 LYS 72 HA -0.10 0.15 0.58 -0.75 4.32 4.21 1x3aA18 LYS 72 HB2 -0.08 -0.05 0.11 -0.04 1.87 1.81 1x3aA18 LYS 72 HB3 -0.05 0.14 0.13 -0.04 1.79 1.97 1x3aA18 LYS 72 HG2 -0.05 -0.00 0.20 -0.04 1.46 1.57 1x3aA18 LYS 72 HG3 -0.09 -0.25 0.00 -0.04 1.46 1.08 1x3aA18 LYS 72 HD2 -0.02 0.01 0.06 -0.04 1.69 1.69 1x3aA18 LYS 72 HD3 -0.03 0.05 0.06 -0.04 1.68 1.72 1x3aA18 LYS 72 HE2 -0.02 -0.02 0.12 -0.04 2.99 3.04 1x3aA18 LYS 72 HE3 -0.01 0.05 0.06 -0.04 2.99 3.05 1x3aA18 GLU 73 H -0.14 0.20 0.15 -0.55 8.60 8.26 1x3aA18 GLU 73 HA -0.29 0.14 0.30 -0.75 4.29 3.68 1x3aA18 GLU 73 HB2 -0.09 0.08 0.13 -0.04 2.09 2.17 1x3aA18 GLU 73 HB3 -0.01 -0.09 0.10 -0.04 1.99 1.96 1x3aA18 GLU 73 HG2 0.63 -0.01 -0.15 -0.04 2.34 2.77 1x3aA18 GLU 73 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 1x3aA18 GLU 74 H -0.38 0.07 -0.18 -0.55 8.60 7.56 1x3aA18 GLU 74 HA -2.57 0.05 0.33 -0.75 4.29 1.35 1x3aA18 GLU 74 HB2 -0.68 0.04 0.09 -0.04 2.09 1.49 1x3aA18 GLU 74 HB3 -0.26 -0.07 0.09 -0.04 1.99 1.71 1x3aA18 GLU 74 HG2 -0.01 0.07 -0.33 -0.04 2.34 2.02 1x3aA18 GLU 74 HG3 0.14 -0.06 -0.01 -0.04 2.34 2.37 1x3aA18 VAL 75 H -0.12 0.03 -0.13 -0.55 8.24 7.46 1x3aA18 VAL 75 HA 0.01 0.02 0.41 -0.75 4.13 3.82 1x3aA18 VAL 75 HB -0.01 -0.02 0.17 -0.04 2.12 2.21 1x3aA18 VAL 75 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.90 1x3aA18 VAL 75 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.97 1x3aA18 PHE 76 H 0.04 0.57 -0.09 -0.55 8.34 8.31 1x3aA18 PHE 76 HA -0.07 0.17 0.36 -0.75 4.62 4.33 1x3aA18 PHE 76 HB2 -0.29 0.03 -0.12 -0.04 3.15 2.73 1x3aA18 PHE 76 HB3 -0.45 0.02 0.03 -0.04 3.06 2.62 1x3aA18 PHE 76 HD2 -0.86 0.04 -0.19 -0.04 7.28 6.22 1x3aA18 PHE 76 HE2 -1.59 -0.01 -0.05 -0.04 7.38 5.69 1x3aA18 PHE 76 HZ -2.28 0.03 0.02 -0.04 7.32 5.05 1x3aA18 TRP 77 H 0.24 0.65 -0.23 -0.55 7.97 8.08 1x3aA18 TRP 77 HA 0.27 -0.03 0.39 -0.75 4.62 4.50 1x3aA18 TRP 77 HB2 0.44 0.17 0.12 -0.04 3.23 3.92 1x3aA18 TRP 77 HB3 0.79 -0.11 -0.09 -0.04 3.23 3.79 1x3aA18 TRP 77 HD1 0.50 -0.06 -0.11 -0.04 7.22 7.50 1x3aA18 TRP 77 HE1 0.23 -0.03 -0.04 -0.04 10.20 10.32 1x3aA18 TRP 77 HE3 -0.04 -0.05 0.01 -0.04 7.59 7.48 1x3aA18 TRP 77 HZ2 0.03 -0.01 -0.13 -0.04 7.44 7.29 1x3aA18 TRP 77 HZ3 -0.14 0.00 -0.07 -0.04 7.13 6.88 1x3aA18 TRP 77 HH2 -0.01 0.02 -0.15 -0.04 7.19 7.01 1x3aA18 ARG 78 H 0.18 0.49 -0.07 -0.55 8.46 8.51 1x3aA18 ARG 78 HA -1.79 -0.12 0.36 -0.75 4.34 2.03 1x3aA18 ARG 78 HB2 -0.18 -0.09 0.13 -0.04 1.90 1.71 1x3aA18 ARG 78 HB3 -0.10 0.14 0.26 -0.04 1.80 2.06 1x3aA18 ARG 78 HG2 -0.50 -0.07 0.04 -0.04 1.67 1.09 1x3aA18 ARG 78 HG3 0.03 -0.06 0.02 -0.04 1.67 1.62 1x3aA18 ARG 78 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.11 1x3aA18 ARG 78 HD3 -0.06 0.14 -0.51 -0.04 3.22 2.74 1x3aA18 ASN 79 H -0.03 0.60 -0.10 -0.55 8.53 8.47 1x3aA18 ASN 79 HA -0.04 -0.02 0.48 -0.75 4.76 4.42 1x3aA18 ASN 79 HB2 -0.07 -0.02 0.15 -0.04 2.88 2.90 1x3aA18 ASN 79 HB3 -0.05 0.29 0.09 -0.04 2.79 3.08 1x3aA18 ASN 79 HD21 -0.04 -0.11 -0.05 -0.04 7.03 6.78 1x3aA18 ASN 79 HD22 -0.07 -0.09 -0.01 -0.04 7.74 7.53 1x3aA18 TYR 80 H 0.01 0.56 0.07 -0.55 8.29 8.38 1x3aA18 TYR 80 HA -0.15 -0.02 0.25 -0.75 4.56 3.89 1x3aA18 TYR 80 HB2 -0.20 0.06 0.08 -0.04 3.06 2.96 1x3aA18 TYR 80 HB3 0.04 0.01 0.12 -0.04 2.98 3.11 1x3aA18 TYR 80 HD2 -0.12 -0.00 -0.08 -0.04 7.15 6.91 1x3aA18 TYR 80 HE2 0.06 -0.02 -0.09 -0.04 6.85 6.76 1x3aA18 PHE 81 H 0.32 0.57 -0.29 -0.55 8.34 8.39 1x3aA18 PHE 81 HA 0.04 -0.06 0.38 -0.75 4.62 4.22 1x3aA18 PHE 81 HB2 0.33 0.29 0.13 -0.04 3.15 3.87 1x3aA18 PHE 81 HB3 0.45 -0.08 -0.05 -0.04 3.06 3.34 1x3aA18 PHE 81 HD2 0.42 0.04 -0.07 -0.04 7.28 7.64 1x3aA18 PHE 81 HE2 0.07 -0.01 -0.11 -0.04 7.38 7.29 1x3aA18 PHE 81 HZ -0.13 -0.00 -0.21 -0.04 7.32 6.93 1x3aA18 TYR 82 H 0.17 0.54 -0.08 -0.55 8.29 8.37 1x3aA18 TYR 82 HA -0.76 -0.09 0.37 -0.75 4.56 3.33 1x3aA18 TYR 82 HB2 -1.24 0.01 0.19 -0.04 3.06 1.98 1x3aA18 TYR 82 HB3 -0.35 0.23 0.27 -0.04 2.98 3.08 1x3aA18 TYR 82 HD2 -0.80 0.02 -0.07 -0.04 7.15 6.27 1x3aA18 TYR 82 HE2 -0.14 -0.03 -0.08 -0.04 6.85 6.56 1x3aA18 ARG 83 H -0.08 0.63 -0.22 -0.55 8.46 8.24 1x3aA18 ARG 83 HA -0.32 -0.02 0.37 -0.75 4.34 3.62 1x3aA18 ARG 83 HB2 -0.23 0.17 0.07 -0.04 1.90 1.87 1x3aA18 ARG 83 HB3 -0.17 -0.10 -0.00 -0.04 1.80 1.48 1x3aA18 ARG 83 HG2 0.00 0.11 -0.07 -0.04 1.67 1.67 1x3aA18 ARG 83 HG3 -0.11 -0.03 -0.11 -0.04 1.67 1.37 1x3aA18 ARG 83 HD2 -0.02 -0.05 -0.07 -0.04 3.22 3.04 1x3aA18 ARG 83 HD3 -0.01 0.09 -0.08 -0.04 3.22 3.18 1x3aA18 VAL 84 H -0.23 0.55 -0.16 -0.55 8.24 7.86 1x3aA18 VAL 84 HA -0.16 -0.03 0.46 -0.75 4.13 3.64 1x3aA18 VAL 84 HB -0.01 0.14 0.25 -0.04 2.12 2.45 1x3aA18 VAL 84 HG13 -0.00 -0.04 -0.08 -0.04 0.97 0.81 1x3aA18 VAL 84 HG23 -0.54 0.01 -0.01 -0.04 0.95 0.36 1x3aA18 SER 85 H -0.03 0.75 0.07 -0.55 8.46 8.70 1x3aA18 SER 85 HA 0.01 -0.05 0.32 -0.75 4.49 4.02 1x3aA18 SER 85 HB2 0.11 -0.00 0.07 -0.04 3.95 4.09 1x3aA18 SER 85 HB3 -0.13 0.17 0.09 -0.04 3.93 4.01 1x3aA18 LEU 86 H -0.26 0.41 -0.54 -0.55 8.37 7.44 1x3aA18 LEU 86 HA -0.15 -0.01 0.40 -0.75 4.35 3.84 1x3aA18 LEU 86 HB2 -0.23 0.23 0.14 -0.04 1.64 1.75 1x3aA18 LEU 86 HB3 -0.18 -0.07 0.03 -0.04 1.64 1.38 1x3aA18 LEU 86 HG -0.66 0.34 0.10 -0.04 1.64 1.38 1x3aA18 LEU 86 HD13 -0.42 -0.03 -0.03 -0.04 0.93 0.40 1x3aA18 LEU 86 HD23 -0.32 -0.03 -0.01 -0.04 0.89 0.48 1x3aA18 ILE 87 H -0.12 0.47 -0.01 -0.55 8.25 8.03 1x3aA18 ILE 87 HA -0.06 -0.00 0.44 -0.75 4.18 3.80 1x3aA18 ILE 87 HB -0.07 0.08 0.21 -0.04 1.89 2.07 1x3aA18 ILE 87 HG12 -0.07 -0.07 0.01 -0.04 1.49 1.32 1x3aA18 ILE 87 HG13 -0.11 0.19 0.15 -0.04 1.21 1.40 1x3aA18 ILE 87 HG23 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1x3aA18 ILE 87 HD13 -0.09 -0.04 -0.14 -0.04 0.88 0.57 1x3aA18 LYS 88 H -0.04 0.56 -0.09 -0.55 8.42 8.30 1x3aA18 LYS 88 HA -0.01 -0.04 0.41 -0.75 4.32 3.93 1x3aA18 LYS 88 HB2 -0.00 0.10 0.02 -0.04 1.87 1.94 1x3aA18 LYS 88 HB3 0.01 -0.07 0.03 -0.04 1.79 1.72 1x3aA18 LYS 88 HG2 -0.00 -0.06 -0.05 -0.04 1.46 1.31 1x3aA18 LYS 88 HG3 -0.01 0.21 -0.17 -0.04 1.46 1.44 1x3aA18 LYS 88 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 1x3aA18 LYS 88 HD3 0.04 -0.02 -0.09 -0.04 1.68 1.58 1x3aA18 LYS 88 HE2 0.08 -0.03 -0.13 -0.04 2.99 2.87 1x3aA18 LYS 88 HE3 0.03 0.06 -0.05 -0.04 2.99 2.99 1x3aA18 GLN 89 H -0.04 0.64 -0.20 -0.55 8.47 8.32 1x3aA18 GLN 89 HA -0.01 -0.06 0.40 -0.75 4.36 3.93 1x3aA18 GLN 89 HB2 -0.04 0.19 0.16 -0.04 2.15 2.42 1x3aA18 GLN 89 HB3 -0.04 0.06 0.14 -0.04 2.02 2.14 1x3aA18 GLN 89 HG2 -0.01 0.07 -0.05 -0.04 2.40 2.36 1x3aA18 GLN 89 HG3 -0.01 -0.07 0.05 -0.04 2.39 2.32 1x3aA18 GLN 89 HE21 0.01 0.03 -0.03 -0.04 6.97 6.93 1x3aA18 GLN 89 HE22 0.02 -0.06 -0.04 -0.04 7.69 7.56 1x3aA18 SER 90 H -0.04 0.51 -0.10 -0.55 8.46 8.28 1x3aA18 SER 90 HA -0.02 0.00 0.31 -0.75 4.49 4.02 1x3aA18 SER 90 HB2 -0.03 0.02 0.15 -0.04 3.95 4.04 1x3aA18 SER 90 HB3 -0.03 0.12 0.12 -0.04 3.93 4.10 1x3aA18 ALA 91 H -0.02 0.25 -0.42 -0.55 8.40 7.67 1x3aA18 ALA 91 HA -0.01 -0.11 0.33 -0.75 4.34 3.80 1x3aA18 ALA 91 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.41 1x3aA18 GLN 92 H -0.01 0.53 -0.16 -0.55 8.47 8.29 1x3aA18 GLN 92 HA -0.00 0.00 0.86 -0.75 4.36 4.46 1x3aA18 GLN 92 HB2 -0.00 0.12 0.18 -0.04 2.15 2.41 1x3aA18 GLN 92 HB3 -0.00 -0.12 0.02 -0.04 2.02 1.88 1x3aA18 GLN 92 HG2 -0.00 -0.03 -0.09 -0.04 2.40 2.24 1x3aA18 GLN 92 HG3 0.00 -0.01 0.01 -0.04 2.39 2.35 1x3aA18 GLN 92 HE21 0.00 0.01 -0.01 -0.04 6.97 6.94 1x3aA18 GLN 92 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1x3aA18 LEU 93 H -0.00 0.08 0.14 -0.55 8.37 8.04 1x3aA18 LEU 93 HA -0.00 0.25 0.70 -0.75 4.35 4.55 1x3aA18 LEU 93 HB2 -0.00 -0.05 0.18 -0.04 1.64 1.72 1x3aA18 LEU 93 HB3 -0.00 -0.04 0.25 -0.04 1.64 1.80 1x3aA18 LEU 93 HG -0.01 0.13 -0.05 -0.04 1.64 1.67 1x3aA18 LEU 93 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.90 1x3aA18 LEU 93 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1x3aA18 THR 94 H -0.00 0.25 -0.63 -0.55 8.28 7.35 1x3aA18 THR 94 HA 0.00 0.13 0.83 -0.75 4.39 4.59 1x3aA18 THR 94 HB 0.00 -0.06 -0.02 -0.04 4.32 4.21 1x3aA18 THR 94 HG23 0.00 0.00 -0.09 -0.04 1.22 1.09 1x3aA18 SER 95 H 0.00 0.18 0.18 -0.55 8.46 8.27 1x3aA18 SER 95 HA 0.01 0.20 0.75 -0.75 4.49 4.69 1x3aA18 SER 95 HB2 0.01 -0.10 0.10 -0.04 3.95 3.92 1x3aA18 SER 95 HB3 0.00 0.08 -0.20 -0.04 3.93 3.78 1x3aA18 GLY 96 H 0.01 0.11 0.01 -0.55 8.43 8.02 1x3aA18 GLY 96 HA2 0.01 0.07 0.30 -0.51 4.01 3.88 1x3aA18 GLY 96 HA3 0.01 0.09 0.49 -0.51 4.01 4.08 1x3aA18 PRO 97 HA 0.02 -0.00 0.46 -0.51 4.44 4.41 1x3aA18 PRO 97 HB2 0.01 0.12 -0.12 -0.04 2.28 2.25 1x3aA18 PRO 97 HB3 0.01 0.01 0.07 -0.04 2.02 2.08 1x3aA18 PRO 97 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 1x3aA18 PRO 97 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1x3aA18 PRO 97 HD2 0.01 0.15 0.12 -0.04 3.68 3.92 1x3aA18 PRO 97 HD3 0.01 0.01 0.15 -0.04 3.65 3.78 1x3aA18 SER 98 H 0.02 0.10 0.21 -0.55 8.46 8.25 1x3aA18 SER 98 HA 0.01 0.15 0.52 -0.75 4.49 4.42 1x3aA18 SER 98 HB2 0.02 0.07 0.10 -0.04 3.95 4.10 1x3aA18 SER 98 HB3 0.02 -0.07 0.20 -0.04 3.93 4.04 1x3aA18 SER 99 H 0.02 0.05 0.05 -0.55 8.46 8.03 1x3aA18 SER 99 HA 0.01 0.05 0.50 -0.75 4.49 4.29 1x3aA18 SER 99 HB2 0.02 0.01 0.13 -0.04 3.95 4.07 1x3aA18 SER 99 HB3 0.02 0.00 0.17 -0.04 3.93 4.08 1x3aA18 GLY 100 H 0.01 0.22 0.16 -0.55 8.43 8.27 1x3aA18 GLY 100 HA2 0.01 0.23 0.70 -0.51 4.01 4.43 1x3aA18 GLY 100 HA3 0.01 0.09 0.11 -0.51 4.01 3.71