============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 41 0.840 2.346 0.021 -1.712 -99.200 -91.000 TYR 44 0.840 -2.200 -3.928 -7.339 -99.200 -91.000 HIS 53 0.900 -13.091 11.865 -5.119 -99.200 -91.000 TYR 78 0.840 -8.893 -0.402 0.641 -99.200 -91.000 PHE 80 1.000 0.827 3.854 5.671 -99.200 -91.000 TYR 86 0.840 -2.487 8.579 2.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aqeA18 GLY 1 HA2 0.01 -0.08 0.14 -0.51 4.01 3.57 2aqeA18 GLY 1 HA3 0.01 -0.01 0.14 -0.51 4.01 3.64 2aqeA18 SER 2 H 0.00 0.12 -0.03 -0.55 8.46 8.01 2aqeA18 SER 2 HA -0.01 0.04 0.32 -0.75 4.49 4.09 2aqeA18 SER 2 HB2 -0.00 0.01 0.15 -0.04 3.95 4.07 2aqeA18 SER 2 HB3 -0.00 -0.01 0.22 -0.04 3.93 4.10 2aqeA18 ASN 3 H -0.00 0.83 -0.15 -0.55 8.53 8.67 2aqeA18 ASN 3 HA -0.00 0.08 0.73 -0.75 4.76 4.82 2aqeA18 ASN 3 HB2 0.00 -0.07 -0.42 -0.04 2.88 2.34 2aqeA18 ASN 3 HB3 0.00 0.05 0.07 -0.04 2.79 2.86 2aqeA18 ASN 3 HD21 -0.00 0.04 -0.21 -0.04 7.03 6.81 2aqeA18 ASN 3 HD22 -0.00 -0.03 -0.04 -0.04 7.74 7.62 2aqeA18 SER 4 H -0.00 0.09 -0.02 -0.55 8.46 7.99 2aqeA18 SER 4 HA -0.01 -0.03 0.36 -0.75 4.49 4.06 2aqeA18 SER 4 HB2 -0.00 -0.08 -0.14 -0.04 3.95 3.69 2aqeA18 SER 4 HB3 -0.00 0.22 0.06 -0.04 3.93 4.17 2aqeA18 GLY 5 H -0.01 -0.04 0.00 -0.55 8.43 7.84 2aqeA18 GLY 5 HA2 -0.01 0.13 0.37 -0.51 4.01 3.99 2aqeA18 GLY 5 HA3 -0.02 -0.02 0.26 -0.51 4.01 3.73 2aqeA18 ARG 6 H -0.01 0.11 0.17 -0.55 8.46 8.17 2aqeA18 ARG 6 HA -0.01 0.10 0.62 -0.75 4.34 4.30 2aqeA18 ARG 6 HB2 -0.01 -0.01 0.17 -0.04 1.90 2.01 2aqeA18 ARG 6 HB3 -0.01 -0.02 -0.07 -0.04 1.80 1.67 2aqeA18 ARG 6 HG2 -0.00 0.00 0.07 -0.04 1.67 1.69 2aqeA18 ARG 6 HG3 -0.00 0.05 0.02 -0.04 1.67 1.70 2aqeA18 ARG 6 HD2 0.00 -0.04 0.00 -0.04 3.22 3.15 2aqeA18 ARG 6 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.10 2aqeA18 ARG 7 H -0.01 0.16 0.14 -0.55 8.46 8.20 2aqeA18 ARG 7 HA -0.02 0.16 0.85 -0.75 4.34 4.58 2aqeA18 ARG 7 HB2 -0.01 -0.02 0.14 -0.04 1.90 1.97 2aqeA18 ARG 7 HB3 -0.01 0.02 -0.02 -0.04 1.80 1.75 2aqeA18 ARG 7 HG2 -0.02 0.04 -0.15 -0.04 1.67 1.50 2aqeA18 ARG 7 HG3 -0.01 0.06 -0.24 -0.04 1.67 1.44 2aqeA18 ARG 7 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.12 2aqeA18 ARG 7 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 2aqeA18 SER 8 H -0.02 0.30 0.13 -0.55 8.46 8.33 2aqeA18 SER 8 HA -0.01 0.06 0.40 -0.75 4.49 4.18 2aqeA18 SER 8 HB2 -0.01 0.21 -0.23 -0.04 3.95 3.89 2aqeA18 SER 8 HB3 -0.01 -0.01 -0.26 -0.04 3.93 3.61 2aqeA18 ALA 9 H -0.01 0.04 0.08 -0.55 8.40 7.97 2aqeA18 ALA 9 HA -0.01 -0.01 0.34 -0.75 4.34 3.91 2aqeA18 ALA 9 HB3 -0.02 0.02 -0.24 -0.04 1.41 1.13 2aqeA18 PRO 10 HA -0.01 0.06 0.36 -0.51 4.44 4.34 2aqeA18 PRO 10 HB2 -0.01 0.08 0.01 -0.04 2.28 2.32 2aqeA18 PRO 10 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 2aqeA18 PRO 10 HG2 -0.01 0.05 0.03 -0.04 2.03 2.05 2aqeA18 PRO 10 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 2aqeA18 PRO 10 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 2aqeA18 PRO 10 HD3 -0.01 0.08 0.14 -0.04 3.65 3.82 2aqeA18 PRO 11 HA -0.02 0.05 0.36 -0.51 4.44 4.32 2aqeA18 PRO 11 HB2 -0.01 -0.04 0.17 -0.04 2.28 2.36 2aqeA18 PRO 11 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.03 2aqeA18 PRO 11 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.04 2aqeA18 PRO 11 HG3 -0.01 0.11 0.06 -0.04 2.03 2.15 2aqeA18 PRO 11 HD2 -0.01 0.02 0.18 -0.04 3.68 3.83 2aqeA18 PRO 11 HD3 -0.01 0.26 0.26 -0.04 3.65 4.12 2aqeA18 LEU 12 H -0.02 0.25 0.16 -0.55 8.37 8.21 2aqeA18 LEU 12 HA -0.01 0.18 0.82 -0.75 4.35 4.59 2aqeA18 LEU 12 HB2 -0.02 0.03 0.23 -0.04 1.64 1.84 2aqeA18 LEU 12 HB3 -0.01 -0.09 0.15 -0.04 1.64 1.64 2aqeA18 LEU 12 HG -0.01 -0.04 -0.09 -0.04 1.64 1.47 2aqeA18 LEU 12 HD13 -0.01 -0.08 -0.13 -0.04 0.93 0.67 2aqeA18 LEU 12 HD23 -0.00 -0.02 0.08 -0.04 0.89 0.90 2aqeA18 ASN 13 H -0.01 0.30 -0.17 -0.55 8.53 8.10 2aqeA18 ASN 13 HA -0.01 0.05 0.28 -0.75 4.76 4.32 2aqeA18 ASN 13 HB2 -0.01 -0.03 -0.58 -0.04 2.88 2.22 2aqeA18 ASN 13 HB3 -0.01 0.04 0.09 -0.04 2.79 2.87 2aqeA18 ASN 13 HD21 0.00 -0.02 -0.09 -0.04 7.03 6.89 2aqeA18 ASN 13 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 2aqeA18 LEU 14 H -0.03 0.88 -0.16 -0.55 8.37 8.51 2aqeA18 LEU 14 HA -0.04 -0.04 0.22 -0.75 4.35 3.74 2aqeA18 LEU 14 HB2 -0.05 0.09 0.01 -0.04 1.64 1.65 2aqeA18 LEU 14 HB3 -0.06 0.02 -0.11 -0.04 1.64 1.45 2aqeA18 LEU 14 HG -0.08 -0.11 0.06 -0.04 1.64 1.47 2aqeA18 LEU 14 HD13 -0.08 -0.03 -0.02 -0.04 0.93 0.77 2aqeA18 LEU 14 HD23 -0.16 0.01 0.02 -0.04 0.89 0.73 2aqeA18 THR 15 H -0.03 -0.09 -0.73 -0.55 8.28 6.89 2aqeA18 THR 15 HA -0.03 -0.01 0.27 -0.75 4.39 3.88 2aqeA18 THR 15 HB -0.02 -0.03 0.01 -0.04 4.32 4.24 2aqeA18 THR 15 HG23 -0.01 -0.00 -0.14 -0.04 1.22 1.02 2aqeA18 GLY 16 H -0.02 0.13 0.36 -0.55 8.43 8.35 2aqeA18 GLY 16 HA2 -0.02 -0.07 0.35 -0.51 4.01 3.77 2aqeA18 GLY 16 HA3 -0.01 0.09 0.89 -0.51 4.01 4.47 2aqeA18 LEU 17 H -0.01 0.04 0.12 -0.55 8.37 7.97 2aqeA18 LEU 17 HA -0.01 -0.02 0.37 -0.75 4.35 3.94 2aqeA18 LEU 17 HB2 -0.02 0.20 -0.17 -0.04 1.64 1.61 2aqeA18 LEU 17 HB3 -0.01 -0.06 0.11 -0.04 1.64 1.64 2aqeA18 LEU 17 HG -0.01 0.08 -0.55 -0.04 1.64 1.11 2aqeA18 LEU 17 HD13 -0.01 -0.03 -0.23 -0.04 0.93 0.62 2aqeA18 LEU 17 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 2aqeA18 PRO 18 HA -0.01 0.12 0.64 -0.51 4.44 4.68 2aqeA18 PRO 18 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 2aqeA18 PRO 18 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 2aqeA18 PRO 18 HG2 -0.01 -0.01 0.14 -0.04 2.03 2.11 2aqeA18 PRO 18 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 2aqeA18 PRO 18 HD2 -0.01 0.08 0.27 -0.04 3.68 3.98 2aqeA18 PRO 18 HD3 -0.01 0.11 0.24 -0.04 3.65 3.95 2aqeA18 GLY 19 H -0.02 0.17 0.13 -0.55 8.43 8.16 2aqeA18 GLY 19 HA2 -0.01 0.04 0.36 -0.51 4.01 3.89 2aqeA18 GLY 19 HA3 -0.02 0.17 0.77 -0.51 4.01 4.42 2aqeA18 THR 20 H -0.03 0.33 -0.53 -0.55 8.28 7.50 2aqeA18 THR 20 HA -0.09 0.02 0.32 -0.75 4.39 3.89 2aqeA18 THR 20 HB -0.04 0.04 0.13 -0.04 4.32 4.41 2aqeA18 THR 20 HG23 -0.05 -0.11 -0.11 -0.04 1.22 0.90 2aqeA18 GLU 21 H -0.03 0.00 -0.36 -0.55 8.60 7.66 2aqeA18 GLU 21 HA -0.03 0.11 0.41 -0.75 4.29 4.03 2aqeA18 GLU 21 HB2 -0.02 0.00 0.04 -0.04 2.09 2.07 2aqeA18 GLU 21 HB3 -0.02 -0.13 0.01 -0.04 1.99 1.81 2aqeA18 GLU 21 HG2 -0.01 -0.08 -0.20 -0.04 2.34 2.00 2aqeA18 GLU 21 HG3 -0.01 0.19 -0.17 -0.04 2.34 2.31 2aqeA18 LYS 22 H -0.03 -0.05 -0.27 -0.55 8.42 7.52 2aqeA18 LYS 22 HA -0.01 0.09 0.28 -0.75 4.32 3.93 2aqeA18 LYS 22 HB2 -0.02 0.10 0.17 -0.04 1.87 2.08 2aqeA18 LYS 22 HB3 -0.00 -0.01 -0.00 -0.04 1.79 1.73 2aqeA18 LYS 22 HG2 -0.00 0.04 0.02 -0.04 1.46 1.47 2aqeA18 LYS 22 HG3 -0.01 -0.05 -0.03 -0.04 1.46 1.34 2aqeA18 LYS 22 HD2 -0.01 -0.21 0.09 -0.04 1.69 1.51 2aqeA18 LYS 22 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 2aqeA18 LYS 22 HE2 -0.00 0.05 0.00 -0.04 2.99 3.00 2aqeA18 LYS 22 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2aqeA18 LEU 23 H -0.06 0.30 -0.56 -0.55 8.37 7.50 2aqeA18 LEU 23 HA -0.07 -0.06 0.45 -0.75 4.35 3.91 2aqeA18 LEU 23 HB2 -0.15 0.22 0.09 -0.04 1.64 1.75 2aqeA18 LEU 23 HB3 -0.26 -0.10 -0.15 -0.04 1.64 1.08 2aqeA18 LEU 23 HG -0.09 0.22 -0.09 -0.04 1.64 1.64 2aqeA18 LEU 23 HD13 -0.31 -0.04 -0.10 -0.04 0.93 0.44 2aqeA18 LEU 23 HD23 -0.05 -0.02 -0.14 -0.04 0.89 0.64 2aqeA18 ASN 24 H -0.05 0.09 0.18 -0.55 8.53 8.20 2aqeA18 ASN 24 HA -0.01 0.16 0.34 -0.75 4.76 4.50 2aqeA18 ASN 24 HB2 0.03 0.13 0.20 -0.04 2.88 3.20 2aqeA18 ASN 24 HB3 -0.01 -0.27 0.07 -0.04 2.79 2.54 2aqeA18 ASN 24 HD21 0.17 0.00 0.05 -0.04 7.03 7.21 2aqeA18 ASN 24 HD22 0.10 0.05 0.06 -0.04 7.74 7.90 2aqeA18 GLU 25 H -0.00 0.18 0.18 -0.55 8.60 8.42 2aqeA18 GLU 25 HA -0.03 0.15 0.38 -0.75 4.29 4.03 2aqeA18 GLU 25 HB2 0.01 -0.04 0.19 -0.04 2.09 2.21 2aqeA18 GLU 25 HB3 0.01 0.02 -0.03 -0.04 1.99 1.95 2aqeA18 GLU 25 HG2 -0.00 0.00 0.03 -0.04 2.34 2.32 2aqeA18 GLU 25 HG3 -0.01 0.07 0.10 -0.04 2.34 2.45 2aqeA18 LYS 26 H 0.03 0.05 -0.31 -0.55 8.42 7.64 2aqeA18 LYS 26 HA 0.06 0.09 0.37 -0.75 4.32 4.08 2aqeA18 LYS 26 HB2 0.19 -0.10 0.09 -0.04 1.87 2.01 2aqeA18 LYS 26 HB3 0.41 0.07 0.00 -0.04 1.79 2.24 2aqeA18 LYS 26 HG2 0.17 0.07 0.01 -0.04 1.46 1.67 2aqeA18 LYS 26 HG3 0.09 -0.02 0.00 -0.04 1.46 1.50 2aqeA18 LYS 26 HD2 0.09 -0.11 0.05 -0.04 1.69 1.68 2aqeA18 LYS 26 HD3 0.22 0.04 0.03 -0.04 1.68 1.93 2aqeA18 LYS 26 HE2 0.09 0.04 0.02 -0.04 2.99 3.11 2aqeA18 LYS 26 HE3 0.08 0.03 0.01 -0.04 2.99 3.06 2aqeA18 GLU 27 H -0.23 0.07 -0.14 -0.55 8.60 7.75 2aqeA18 GLU 27 HA -0.50 0.02 0.34 -0.75 4.29 3.40 2aqeA18 GLU 27 HB2 -0.29 0.08 -0.04 -0.04 2.09 1.81 2aqeA18 GLU 27 HB3 -0.40 0.01 0.00 -0.04 1.99 1.56 2aqeA18 GLU 27 HG2 -1.82 0.01 0.01 -0.04 2.34 0.50 2aqeA18 GLU 27 HG3 -0.44 -0.06 0.06 -0.04 2.34 1.86 2aqeA18 LYS 28 H -0.15 0.68 -0.61 -0.55 8.42 7.79 2aqeA18 LYS 28 HA -0.18 -0.02 0.28 -0.75 4.32 3.65 2aqeA18 LYS 28 HB2 -0.08 0.02 0.15 -0.04 1.87 1.93 2aqeA18 LYS 28 HB3 -0.07 -0.04 -0.02 -0.04 1.79 1.62 2aqeA18 LYS 28 HG2 -0.09 -0.13 0.04 -0.04 1.46 1.24 2aqeA18 LYS 28 HG3 -0.08 0.38 -0.03 -0.04 1.46 1.69 2aqeA18 LYS 28 HD2 -0.04 -0.08 0.01 -0.04 1.69 1.54 2aqeA18 LYS 28 HD3 -0.04 -0.07 -0.03 -0.04 1.68 1.49 2aqeA18 LYS 28 HE2 -0.06 -0.07 -0.07 -0.04 2.99 2.75 2aqeA18 LYS 28 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 2aqeA18 GLU 29 H -0.08 0.51 -0.26 -0.55 8.60 8.23 2aqeA18 GLU 29 HA -0.05 0.04 0.44 -0.75 4.29 3.97 2aqeA18 GLU 29 HB2 -0.02 0.20 0.19 -0.04 2.09 2.42 2aqeA18 GLU 29 HB3 -0.01 -0.05 -0.04 -0.04 1.99 1.85 2aqeA18 GLU 29 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 2aqeA18 GLU 29 HG3 -0.02 0.02 -0.05 -0.04 2.34 2.25 2aqeA18 LEU 30 H -0.12 0.32 -0.21 -0.55 8.37 7.82 2aqeA18 LEU 30 HA -0.01 -0.04 0.33 -0.75 4.35 3.88 2aqeA18 LEU 30 HB2 -0.17 -0.04 0.13 -0.04 1.64 1.52 2aqeA18 LEU 30 HB3 -0.21 0.14 0.14 -0.04 1.64 1.66 2aqeA18 LEU 30 HG 0.06 -0.04 -0.07 -0.04 1.64 1.55 2aqeA18 LEU 30 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 2aqeA18 LEU 30 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 2aqeA18 CYS 31 H -0.22 0.54 -0.33 -0.55 8.50 7.94 2aqeA18 CYS 31 HA -0.07 0.08 0.46 -0.75 4.58 4.30 2aqeA18 CYS 31 HB2 -0.34 0.11 0.10 -0.04 2.97 2.80 2aqeA18 CYS 31 HB3 -0.16 -0.02 -0.03 -0.04 2.97 2.73 2aqeA18 GLN 32 H -0.09 0.41 -0.09 -0.55 8.47 8.16 2aqeA18 GLN 32 HA -0.04 -0.10 0.37 -0.75 4.36 3.84 2aqeA18 GLN 32 HB2 -0.04 0.02 0.20 -0.04 2.15 2.29 2aqeA18 GLN 32 HB3 -0.03 0.14 0.11 -0.04 2.02 2.20 2aqeA18 GLN 32 HG2 -0.04 -0.27 0.10 -0.04 2.40 2.15 2aqeA18 GLN 32 HG3 -0.07 0.20 0.14 -0.04 2.39 2.61 2aqeA18 GLN 32 HE21 -0.03 -0.19 -0.51 -0.04 6.97 6.20 2aqeA18 GLN 32 HE22 -0.03 0.85 0.00 -0.04 7.69 8.48 2aqeA18 VAL 33 H -0.03 0.42 -0.60 -0.55 8.24 7.49 2aqeA18 VAL 33 HA -0.00 0.00 0.52 -0.75 4.13 3.89 2aqeA18 VAL 33 HB 0.01 0.10 0.17 -0.04 2.12 2.36 2aqeA18 VAL 33 HG13 0.01 -0.04 -0.03 -0.04 0.97 0.87 2aqeA18 VAL 33 HG23 0.00 -0.04 -0.05 -0.04 0.95 0.82 2aqeA18 VAL 34 H 0.01 0.43 -0.01 -0.55 8.24 8.12 2aqeA18 VAL 34 HA 0.02 -0.00 0.57 -0.75 4.13 3.96 2aqeA18 VAL 34 HB 0.04 -0.13 0.07 -0.04 2.12 2.06 2aqeA18 VAL 34 HG13 0.03 -0.06 -0.11 -0.04 0.97 0.80 2aqeA18 VAL 34 HG23 0.07 0.01 0.20 -0.04 0.95 1.19 2aqeA18 ARG 35 H 0.01 0.38 -0.05 -0.55 8.46 8.25 2aqeA18 ARG 35 HA -0.00 0.09 0.28 -0.75 4.34 3.95 2aqeA18 ARG 35 HB2 0.00 0.10 0.16 -0.04 1.90 2.12 2aqeA18 ARG 35 HB3 0.01 -0.10 0.16 -0.04 1.80 1.83 2aqeA18 ARG 35 HG2 0.01 -0.07 -0.14 -0.04 1.67 1.43 2aqeA18 ARG 35 HG3 -0.00 0.02 -0.01 -0.04 1.67 1.64 2aqeA18 ARG 35 HD2 0.00 0.04 0.03 -0.04 3.22 3.25 2aqeA18 ARG 35 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 2aqeA18 LEU 36 H 0.01 0.28 0.20 -0.55 8.37 8.31 2aqeA18 LEU 36 HA 0.06 0.02 0.90 -0.75 4.35 4.57 2aqeA18 LEU 36 HB2 0.10 0.38 0.14 -0.04 1.64 2.23 2aqeA18 LEU 36 HB3 0.18 -0.05 0.03 -0.04 1.64 1.75 2aqeA18 LEU 36 HG 0.09 0.03 0.11 -0.04 1.64 1.83 2aqeA18 LEU 36 HD13 0.07 0.03 -0.09 -0.04 0.93 0.90 2aqeA18 LEU 36 HD23 0.25 -0.04 -0.04 -0.04 0.89 1.02 2aqeA18 VAL 37 H 0.05 0.09 0.11 -0.55 8.24 7.94 2aqeA18 VAL 37 HA 0.00 0.13 0.33 -0.75 4.13 3.84 2aqeA18 VAL 37 HB 0.01 -0.05 0.07 -0.04 2.12 2.12 2aqeA18 VAL 37 HG13 0.01 0.03 0.04 -0.04 0.97 1.02 2aqeA18 VAL 37 HG23 0.05 -0.01 0.06 -0.04 0.95 1.01 2aqeA18 PRO 38 HA -0.03 0.17 0.38 -0.51 4.44 4.45 2aqeA18 PRO 38 HB2 -0.01 0.07 0.18 -0.04 2.28 2.48 2aqeA18 PRO 38 HB3 -0.05 0.05 -0.23 -0.04 2.02 1.75 2aqeA18 PRO 38 HG2 -0.02 0.27 0.08 -0.04 2.03 2.32 2aqeA18 PRO 38 HG3 -0.05 0.10 0.05 -0.04 2.03 2.09 2aqeA18 PRO 38 HD2 -0.01 0.05 0.22 -0.04 3.68 3.91 2aqeA18 PRO 38 HD3 -0.02 0.17 0.17 -0.04 3.65 3.93 2aqeA18 GLY 39 H 0.00 0.23 0.03 -0.55 8.43 8.14 2aqeA18 GLY 39 HA2 -0.00 0.08 0.31 -0.51 4.01 3.88 2aqeA18 GLY 39 HA3 -0.01 0.06 0.28 -0.51 4.01 3.82 2aqeA18 ALA 40 H 0.00 0.06 -0.31 -0.55 8.40 7.60 2aqeA18 ALA 40 HA -0.19 0.05 0.34 -0.75 4.34 3.78 2aqeA18 ALA 40 HB3 0.07 0.02 0.05 -0.04 1.41 1.51 2aqeA18 TYR 41 H 0.17 0.49 -0.23 -0.55 8.29 8.17 2aqeA18 TYR 41 HA 0.19 -0.07 0.35 -0.75 4.56 4.28 2aqeA18 TYR 41 HB2 0.03 0.06 0.07 -0.04 3.06 3.18 2aqeA18 TYR 41 HB3 -0.01 0.12 0.19 -0.04 2.98 3.24 2aqeA18 TYR 41 HD2 -0.02 0.06 -0.18 -0.04 7.15 6.96 2aqeA18 TYR 41 HE2 -0.10 -0.00 -0.10 -0.04 6.85 6.60 2aqeA18 LEU 42 H 0.17 0.85 -0.16 -0.55 8.37 8.68 2aqeA18 LEU 42 HA 0.05 -0.04 0.32 -0.75 4.35 3.93 2aqeA18 LEU 42 HB2 0.02 0.19 0.17 -0.04 1.64 1.98 2aqeA18 LEU 42 HB3 -0.00 -0.06 -0.01 -0.04 1.64 1.52 2aqeA18 LEU 42 HG 0.18 -0.04 -0.03 -0.04 1.64 1.71 2aqeA18 LEU 42 HD13 0.03 -0.06 -0.32 -0.04 0.93 0.54 2aqeA18 LEU 42 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2aqeA18 GLU 43 H -0.18 0.49 -0.47 -0.55 8.60 7.90 2aqeA18 GLU 43 HA -0.15 0.01 0.44 -0.75 4.29 3.84 2aqeA18 GLU 43 HB2 -0.34 0.16 0.27 -0.04 2.09 2.14 2aqeA18 GLU 43 HB3 -0.69 -0.09 0.15 -0.04 1.99 1.33 2aqeA18 GLU 43 HG2 -0.15 -0.02 0.03 -0.04 2.34 2.16 2aqeA18 GLU 43 HG3 -0.15 -0.01 -0.00 -0.04 2.34 2.13 2aqeA18 TYR 44 H -0.71 0.43 0.12 -0.55 8.29 7.58 2aqeA18 TYR 44 HA -0.06 0.01 0.38 -0.75 4.56 4.13 2aqeA18 TYR 44 HB2 -0.21 0.11 0.15 -0.04 3.06 3.07 2aqeA18 TYR 44 HB3 -0.09 -0.06 0.07 -0.04 2.98 2.87 2aqeA18 TYR 44 HD2 -0.04 0.05 0.01 -0.04 7.15 7.13 2aqeA18 TYR 44 HE2 0.00 0.04 -0.03 -0.04 6.85 6.82 2aqeA18 LYS 45 H -0.23 0.58 -0.28 -0.55 8.42 7.94 2aqeA18 LYS 45 HA -0.23 -0.03 0.33 -0.75 4.32 3.64 2aqeA18 LYS 45 HB2 -0.48 0.19 0.08 -0.04 1.87 1.61 2aqeA18 LYS 45 HB3 -0.16 0.10 0.05 -0.04 1.79 1.74 2aqeA18 LYS 45 HG2 -0.23 -0.06 0.03 -0.04 1.46 1.16 2aqeA18 LYS 45 HG3 -0.34 -0.02 -0.02 -0.04 1.46 1.05 2aqeA18 LYS 45 HD2 -0.06 0.01 -0.04 -0.04 1.69 1.56 2aqeA18 LYS 45 HD3 -0.09 0.01 -0.11 -0.04 1.68 1.45 2aqeA18 LYS 45 HE2 -0.30 0.01 -0.04 -0.04 2.99 2.61 2aqeA18 LYS 45 HE3 -0.24 -0.02 -0.04 -0.04 2.99 2.65 2aqeA18 SER 46 H -0.10 0.52 -0.15 -0.55 8.46 8.18 2aqeA18 SER 46 HA -0.03 -0.02 0.43 -0.75 4.49 4.11 2aqeA18 SER 46 HB2 -0.07 0.27 0.31 -0.04 3.95 4.42 2aqeA18 SER 46 HB3 -0.04 -0.06 0.02 -0.04 3.93 3.80 2aqeA18 ALA 47 H -0.04 0.46 -0.44 -0.55 8.40 7.83 2aqeA18 ALA 47 HA 0.01 -0.01 0.45 -0.75 4.34 4.04 2aqeA18 ALA 47 HB3 0.06 -0.00 0.09 -0.04 1.41 1.51 2aqeA18 LEU 48 H -0.08 0.50 -0.19 -0.55 8.37 8.06 2aqeA18 LEU 48 HA -0.02 0.04 0.46 -0.75 4.35 4.07 2aqeA18 LEU 48 HB2 -0.26 0.09 0.14 -0.04 1.64 1.57 2aqeA18 LEU 48 HB3 -0.70 -0.03 0.02 -0.04 1.64 0.89 2aqeA18 LEU 48 HG -0.19 0.28 0.13 -0.04 1.64 1.82 2aqeA18 LEU 48 HD13 -0.64 -0.03 -0.10 -0.04 0.93 0.12 2aqeA18 LEU 48 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.80 2aqeA18 LEU 49 H -0.05 0.43 -0.01 -0.55 8.37 8.19 2aqeA18 LEU 49 HA 0.03 0.08 0.35 -0.75 4.35 4.06 2aqeA18 LEU 49 HB2 0.00 0.05 0.16 -0.04 1.64 1.81 2aqeA18 LEU 49 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 2aqeA18 LEU 49 HG 0.08 -0.03 0.03 -0.04 1.64 1.68 2aqeA18 LEU 49 HD13 0.02 0.02 0.09 -0.04 0.93 1.03 2aqeA18 LEU 49 HD23 0.13 0.02 -0.09 -0.04 0.89 0.91 2aqeA18 ASN 50 H 0.01 0.33 -0.51 -0.55 8.53 7.81 2aqeA18 ASN 50 HA 0.07 0.08 0.55 -0.75 4.76 4.71 2aqeA18 ASN 50 HB2 0.01 0.25 0.16 -0.04 2.88 3.26 2aqeA18 ASN 50 HB3 0.03 -0.04 0.17 -0.04 2.79 2.91 2aqeA18 ASN 50 HD21 0.01 0.03 -0.01 -0.04 7.03 7.01 2aqeA18 ASN 50 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.67 2aqeA18 GLU 51 H 0.05 0.58 0.10 -0.55 8.60 8.79 2aqeA18 GLU 51 HA 0.05 -0.03 0.36 -0.75 4.29 3.93 2aqeA18 GLU 51 HB2 0.06 0.01 0.19 -0.04 2.09 2.30 2aqeA18 GLU 51 HB3 0.09 0.07 0.12 -0.04 1.99 2.23 2aqeA18 GLU 51 HG2 0.07 0.00 -0.02 -0.04 2.34 2.36 2aqeA18 GLU 51 HG3 0.07 -0.02 -0.07 -0.04 2.34 2.27 2aqeA18 CYS 52 H 0.08 0.40 -0.64 -0.55 8.50 7.79 2aqeA18 CYS 52 HA 0.09 0.02 0.33 -0.75 4.58 4.26 2aqeA18 CYS 52 HB2 0.11 -0.01 0.04 -0.04 2.97 3.07 2aqeA18 CYS 52 HB3 0.09 0.07 0.07 -0.04 2.97 3.16 2aqeA18 HIS 53 H 0.16 0.35 -0.19 -0.55 8.41 8.18 2aqeA18 HIS 53 HA 0.02 0.02 0.40 -0.75 4.63 4.32 2aqeA18 HIS 53 HB2 0.02 0.18 0.27 -0.04 3.26 3.69 2aqeA18 HIS 53 HB3 0.02 0.03 0.21 -0.04 3.20 3.41 2aqeA18 HIS 53 HD2 0.01 0.00 0.07 -0.04 6.97 7.01 2aqeA18 HIS 53 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.65 2aqeA18 LYS 54 H 0.06 0.38 -0.46 -0.55 8.42 7.85 2aqeA18 LYS 54 HA -0.08 0.02 0.41 -0.75 4.32 3.92 2aqeA18 LYS 54 HB2 0.04 0.14 0.07 -0.04 1.87 2.09 2aqeA18 LYS 54 HB3 0.01 -0.00 0.04 -0.04 1.79 1.80 2aqeA18 LYS 54 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.37 2aqeA18 LYS 54 HG3 -0.00 -0.01 -0.02 -0.04 1.46 1.38 2aqeA18 LYS 54 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.60 2aqeA18 LYS 54 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 2aqeA18 LYS 54 HE2 0.13 0.02 -0.07 -0.04 2.99 3.04 2aqeA18 LYS 54 HE3 0.06 0.03 -0.09 -0.04 2.99 2.95 2aqeA18 GLN 55 H 0.01 0.33 -0.09 -0.55 8.47 8.17 2aqeA18 GLN 55 HA -0.01 0.03 0.51 -0.75 4.36 4.13 2aqeA18 GLN 55 HB2 0.02 0.13 0.05 -0.04 2.15 2.31 2aqeA18 GLN 55 HB3 0.01 -0.08 0.08 -0.04 2.02 1.99 2aqeA18 GLN 55 HG2 0.01 -0.02 0.06 -0.04 2.40 2.41 2aqeA18 GLN 55 HG3 0.02 -0.02 0.04 -0.04 2.39 2.39 2aqeA18 GLN 55 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2aqeA18 GLN 55 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 2aqeA18 GLY 56 H -0.00 0.52 -0.37 -0.55 8.43 8.04 2aqeA18 GLY 56 HA2 -0.02 0.02 0.27 -0.51 4.01 3.77 2aqeA18 GLY 56 HA3 -0.01 0.06 0.79 -0.51 4.01 4.35 2aqeA18 GLY 57 H 0.01 0.25 -0.13 -0.55 8.43 8.01 2aqeA18 GLY 57 HA2 0.05 0.10 0.65 -0.51 4.01 4.30 2aqeA18 GLY 57 HA3 0.03 -0.07 0.09 -0.51 4.01 3.54 2aqeA18 LEU 58 H 0.08 0.12 -0.45 -0.55 8.37 7.57 2aqeA18 LEU 58 HA 0.03 0.12 0.78 -0.75 4.35 4.53 2aqeA18 LEU 58 HB2 0.16 -0.04 -0.12 -0.04 1.64 1.60 2aqeA18 LEU 58 HB3 0.24 0.01 0.08 -0.04 1.64 1.92 2aqeA18 LEU 58 HG 0.08 0.13 -0.23 -0.04 1.64 1.59 2aqeA18 LEU 58 HD13 0.20 0.00 -0.39 -0.04 0.93 0.70 2aqeA18 LEU 58 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.76 2aqeA18 ARG 59 H -0.01 0.11 0.05 -0.55 8.46 8.06 2aqeA18 ARG 59 HA -0.02 0.10 0.45 -0.75 4.34 4.12 2aqeA18 ARG 59 HB2 -0.02 0.17 0.20 -0.04 1.90 2.20 2aqeA18 ARG 59 HB3 -0.06 -0.21 0.09 -0.04 1.80 1.58 2aqeA18 ARG 59 HG2 -0.05 -0.32 0.15 -0.04 1.67 1.41 2aqeA18 ARG 59 HG3 -0.02 0.26 0.08 -0.04 1.67 1.94 2aqeA18 ARG 59 HD2 -0.04 -0.05 0.05 -0.04 3.22 3.14 2aqeA18 ARG 59 HD3 -0.03 -0.02 0.04 -0.04 3.22 3.17 2aqeA18 LEU 60 H -0.06 0.18 0.18 -0.55 8.37 8.12 2aqeA18 LEU 60 HA -0.35 0.18 0.44 -0.75 4.35 3.86 2aqeA18 LEU 60 HB2 -0.03 0.07 0.10 -0.04 1.64 1.73 2aqeA18 LEU 60 HB3 -0.05 -0.02 0.07 -0.04 1.64 1.59 2aqeA18 LEU 60 HG -0.07 -0.05 -0.04 -0.04 1.64 1.45 2aqeA18 LEU 60 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.84 2aqeA18 LEU 60 HD23 0.01 0.02 -0.00 -0.04 0.89 0.88 2aqeA18 ALA 61 H -0.10 0.06 -0.27 -0.55 8.40 7.54 2aqeA18 ALA 61 HA -0.08 0.12 0.48 -0.75 4.34 4.10 2aqeA18 ALA 61 HB3 -0.05 0.02 0.06 -0.04 1.41 1.39 2aqeA18 GLN 62 H -0.09 0.08 -0.12 -0.55 8.47 7.80 2aqeA18 GLN 62 HA -0.06 0.07 0.25 -0.75 4.36 3.87 2aqeA18 GLN 62 HB2 -0.08 0.06 -0.03 -0.04 2.15 2.06 2aqeA18 GLN 62 HB3 -0.04 0.08 -0.04 -0.04 2.02 1.98 2aqeA18 GLN 62 HG2 -0.04 -0.09 0.02 -0.04 2.40 2.24 2aqeA18 GLN 62 HG3 -0.03 -0.00 0.03 -0.04 2.39 2.35 2aqeA18 GLN 62 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.85 2aqeA18 GLN 62 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 2aqeA18 ALA 63 H -0.29 0.10 -0.97 -0.55 8.40 6.69 2aqeA18 ALA 63 HA -0.31 0.03 0.31 -0.75 4.34 3.62 2aqeA18 ALA 63 HB3 -1.45 0.01 -0.01 -0.04 1.41 -0.08 2aqeA18 ARG 64 H -0.18 0.43 -0.12 -0.55 8.46 8.04 2aqeA18 ARG 64 HA -0.05 -0.11 0.39 -0.75 4.34 3.82 2aqeA18 ARG 64 HB2 -0.08 0.21 0.24 -0.04 1.90 2.23 2aqeA18 ARG 64 HB3 -0.05 -0.02 -0.04 -0.04 1.80 1.65 2aqeA18 ARG 64 HG2 -0.04 -0.04 0.06 -0.04 1.67 1.61 2aqeA18 ARG 64 HG3 -0.03 -0.16 0.18 -0.04 1.67 1.62 2aqeA18 ARG 64 HD2 -0.04 -0.16 -0.07 -0.04 3.22 2.92 2aqeA18 ARG 64 HD3 -0.12 0.31 0.15 -0.04 3.22 3.51 2aqeA18 ALA 65 H -0.07 0.26 -0.51 -0.55 8.40 7.53 2aqeA18 ALA 65 HA -0.03 0.11 0.49 -0.75 4.34 4.15 2aqeA18 ALA 65 HB3 -0.03 -0.04 0.02 -0.04 1.41 1.32 2aqeA18 LEU 66 H -0.03 0.39 -0.55 -0.55 8.37 7.63 2aqeA18 LEU 66 HA 0.02 0.04 0.66 -0.75 4.35 4.32 2aqeA18 LEU 66 HB2 0.02 0.13 0.25 -0.04 1.64 1.99 2aqeA18 LEU 66 HB3 0.15 -0.18 0.15 -0.04 1.64 1.72 2aqeA18 LEU 66 HG 0.13 -0.07 -0.09 -0.04 1.64 1.57 2aqeA18 LEU 66 HD13 0.08 -0.01 -0.12 -0.04 0.93 0.84 2aqeA18 LEU 66 HD23 0.02 0.04 -0.08 -0.04 0.89 0.83 2aqeA18 ILE 67 H 0.07 0.15 0.10 -0.55 8.25 8.02 2aqeA18 ILE 67 HA 0.05 0.15 0.74 -0.75 4.18 4.37 2aqeA18 ILE 67 HB -0.04 -0.22 0.18 -0.04 1.89 1.76 2aqeA18 ILE 67 HG12 0.19 0.05 0.05 -0.04 1.49 1.74 2aqeA18 ILE 67 HG13 -0.01 0.01 -0.17 -0.04 1.21 1.00 2aqeA18 ILE 67 HG23 0.15 0.06 0.01 -0.04 0.93 1.10 2aqeA18 ILE 67 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 2aqeA18 LYS 68 H -0.94 -0.00 0.12 -0.55 8.42 7.03 2aqeA18 LYS 68 HA -0.83 -0.02 0.30 -0.75 4.32 3.01 2aqeA18 LYS 68 HB2 -0.28 0.06 -0.48 -0.04 1.87 1.14 2aqeA18 LYS 68 HB3 -0.23 -0.26 0.16 -0.04 1.79 1.42 2aqeA18 LYS 68 HG2 -1.43 0.01 0.06 -0.04 1.46 0.06 2aqeA18 LYS 68 HG3 -0.32 0.04 -0.14 -0.04 1.46 1.00 2aqeA18 LYS 68 HD2 -0.07 0.09 -0.03 -0.04 1.69 1.64 2aqeA18 LYS 68 HD3 -0.16 -0.16 0.05 -0.04 1.68 1.38 2aqeA18 LYS 68 HE2 -0.31 0.03 0.04 -0.04 2.99 2.70 2aqeA18 LYS 68 HE3 0.07 0.00 -0.01 -0.04 2.99 3.01 2aqeA18 ILE 69 H -0.15 -0.15 0.21 -0.55 8.25 7.61 2aqeA18 ILE 69 HA -0.06 0.33 0.95 -0.75 4.18 4.66 2aqeA18 ILE 69 HB -0.03 0.03 0.06 -0.04 1.89 1.92 2aqeA18 ILE 69 HG12 -0.03 0.03 -0.20 -0.04 1.49 1.25 2aqeA18 ILE 69 HG13 -0.02 0.02 -0.02 -0.04 1.21 1.15 2aqeA18 ILE 69 HG23 -0.04 0.02 -0.17 -0.04 0.93 0.69 2aqeA18 ILE 69 HD13 -0.05 -0.05 0.09 -0.04 0.88 0.83 2aqeA18 ASP 70 H -0.07 -0.17 0.18 -0.55 8.40 7.79 2aqeA18 ASP 70 HA -0.03 0.31 0.86 -0.75 4.63 5.01 2aqeA18 ASP 70 HB2 -0.03 -0.02 0.14 -0.04 2.71 2.76 2aqeA18 ASP 70 HB3 -0.02 -0.25 0.23 -0.04 2.70 2.62 2aqeA18 VAL 71 H -0.02 0.12 0.19 -0.55 8.24 7.98 2aqeA18 VAL 71 HA -0.03 0.30 0.92 -0.75 4.13 4.57 2aqeA18 VAL 71 HB -0.02 0.12 0.02 -0.04 2.12 2.20 2aqeA18 VAL 71 HG13 -0.01 -0.05 0.13 -0.04 0.97 1.00 2aqeA18 VAL 71 HG23 -0.01 -0.00 -0.04 -0.04 0.95 0.85 2aqeA18 ASN 72 H -0.01 0.12 0.15 -0.55 8.53 8.25 2aqeA18 ASN 72 HA 0.01 0.09 0.37 -0.75 4.76 4.48 2aqeA18 ASN 72 HB2 0.00 -0.05 0.17 -0.04 2.88 2.96 2aqeA18 ASN 72 HB3 0.01 0.09 -0.05 -0.04 2.79 2.79 2aqeA18 ASN 72 HD21 0.01 -0.07 0.02 -0.04 7.03 6.95 2aqeA18 ASN 72 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 2aqeA18 LYS 73 H -0.01 -0.09 -0.68 -0.55 8.42 7.08 2aqeA18 LYS 73 HA 0.01 0.17 0.37 -0.75 4.32 4.12 2aqeA18 LYS 73 HB2 -0.05 -0.08 -0.07 -0.04 1.87 1.63 2aqeA18 LYS 73 HB3 -0.08 0.06 -0.02 -0.04 1.79 1.71 2aqeA18 LYS 73 HG2 -0.04 -0.07 0.03 -0.04 1.46 1.34 2aqeA18 LYS 73 HG3 -0.01 0.15 -0.02 -0.04 1.46 1.54 2aqeA18 LYS 73 HD2 0.00 0.13 -0.07 -0.04 1.69 1.71 2aqeA18 LYS 73 HD3 0.00 0.01 -0.30 -0.04 1.68 1.35 2aqeA18 LYS 73 HE2 -0.00 -0.15 0.00 -0.04 2.99 2.79 2aqeA18 LYS 73 HE3 -0.02 -0.10 -0.01 -0.04 2.99 2.81 2aqeA18 THR 74 H -0.03 0.20 -0.15 -0.55 8.28 7.76 2aqeA18 THR 74 HA 0.04 -0.00 0.36 -0.75 4.39 4.03 2aqeA18 THR 74 HB -0.01 0.02 0.17 -0.04 4.32 4.46 2aqeA18 THR 74 HG23 0.13 -0.04 -0.43 -0.04 1.22 0.85 2aqeA18 ARG 75 H 0.01 0.70 0.01 -0.55 8.46 8.63 2aqeA18 ARG 75 HA 0.04 -0.01 0.29 -0.75 4.34 3.91 2aqeA18 ARG 75 HB2 0.00 -0.04 0.00 -0.04 1.90 1.83 2aqeA18 ARG 75 HB3 0.02 -0.03 0.01 -0.04 1.80 1.76 2aqeA18 ARG 75 HG2 0.04 -0.00 -0.10 -0.04 1.67 1.57 2aqeA18 ARG 75 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.59 2aqeA18 ARG 75 HD2 0.01 -0.07 -0.11 -0.04 3.22 3.01 2aqeA18 ARG 75 HD3 0.03 0.04 -0.13 -0.04 3.22 3.12 2aqeA18 LYS 76 H 0.05 0.35 -0.60 -0.55 8.42 7.67 2aqeA18 LYS 76 HA 0.09 0.02 0.48 -0.75 4.32 4.16 2aqeA18 LYS 76 HB2 0.06 0.31 0.23 -0.04 1.87 2.44 2aqeA18 LYS 76 HB3 0.08 -0.02 0.03 -0.04 1.79 1.85 2aqeA18 LYS 76 HG2 0.06 -0.06 0.02 -0.04 1.46 1.44 2aqeA18 LYS 76 HG3 0.04 0.02 0.07 -0.04 1.46 1.55 2aqeA18 LYS 76 HD2 0.03 0.00 0.03 -0.04 1.69 1.72 2aqeA18 LYS 76 HD3 0.05 0.02 0.07 -0.04 1.68 1.77 2aqeA18 LYS 76 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 2aqeA18 LYS 76 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 2aqeA18 ILE 77 H 0.08 0.43 -0.01 -0.55 8.25 8.20 2aqeA18 ILE 77 HA 0.08 0.01 0.43 -0.75 4.18 3.95 2aqeA18 ILE 77 HB 0.01 -0.01 0.22 -0.04 1.89 2.06 2aqeA18 ILE 77 HG12 0.10 -0.03 0.02 -0.04 1.49 1.54 2aqeA18 ILE 77 HG13 0.07 0.26 0.15 -0.04 1.21 1.64 2aqeA18 ILE 77 HG23 -0.27 -0.02 -0.15 -0.04 0.93 0.45 2aqeA18 ILE 77 HD13 -0.14 -0.03 -0.03 -0.04 0.88 0.64 2aqeA18 TYR 78 H 0.18 0.60 0.02 -0.55 8.29 8.54 2aqeA18 TYR 78 HA 0.02 -0.01 0.31 -0.75 4.56 4.12 2aqeA18 TYR 78 HB2 0.00 0.21 -0.01 -0.04 3.06 3.22 2aqeA18 TYR 78 HB3 0.02 -0.00 -0.09 -0.04 2.98 2.87 2aqeA18 TYR 78 HD2 0.01 -0.02 -0.06 -0.04 7.15 7.03 2aqeA18 TYR 78 HE2 0.01 0.09 0.00 -0.04 6.85 6.91 2aqeA18 ASP 79 H 0.17 0.41 -0.44 -0.55 8.40 7.99 2aqeA18 ASP 79 HA 0.11 -0.08 0.32 -0.75 4.63 4.23 2aqeA18 ASP 79 HB2 0.12 0.19 0.30 -0.04 2.71 3.28 2aqeA18 ASP 79 HB3 0.10 -0.07 0.01 -0.04 2.70 2.70 2aqeA18 PHE 80 H 0.23 0.50 -0.26 -0.55 8.34 8.26 2aqeA18 PHE 80 HA 0.02 -0.03 0.34 -0.75 4.62 4.18 2aqeA18 PHE 80 HB2 0.01 0.10 0.17 -0.04 3.15 3.39 2aqeA18 PHE 80 HB3 -0.07 0.05 0.16 -0.04 3.06 3.16 2aqeA18 PHE 80 HD2 -0.14 0.04 -0.13 -0.04 7.28 7.02 2aqeA18 PHE 80 HE2 -0.04 -0.01 -0.08 -0.04 7.38 7.21 2aqeA18 PHE 80 HZ 0.02 -0.07 -0.02 -0.04 7.32 7.21 2aqeA18 LEU 81 H 0.11 0.42 -0.07 -0.55 8.37 8.28 2aqeA18 LEU 81 HA 0.02 -0.04 0.32 -0.75 4.35 3.90 2aqeA18 LEU 81 HB2 -0.09 0.09 0.09 -0.04 1.64 1.69 2aqeA18 LEU 81 HB3 0.02 -0.07 -0.05 -0.04 1.64 1.50 2aqeA18 LEU 81 HG -0.09 -0.06 0.01 -0.04 1.64 1.46 2aqeA18 LEU 81 HD13 -0.23 -0.02 -0.12 -0.04 0.93 0.53 2aqeA18 LEU 81 HD23 -0.26 -0.01 -0.04 -0.04 0.89 0.53 2aqeA18 ILE 82 H 0.09 0.75 -0.17 -0.55 8.25 8.37 2aqeA18 ILE 82 HA 0.10 -0.00 0.22 -0.75 4.18 3.74 2aqeA18 ILE 82 HB 0.10 0.05 0.17 -0.04 1.89 2.17 2aqeA18 ILE 82 HG12 0.29 0.09 -0.02 -0.04 1.49 1.81 2aqeA18 ILE 82 HG13 0.27 -0.15 -0.22 -0.04 1.21 1.06 2aqeA18 ILE 82 HG23 0.07 -0.03 -0.19 -0.04 0.93 0.73 2aqeA18 ILE 82 HD13 0.21 -0.05 -0.20 -0.04 0.88 0.81 2aqeA18 ARG 83 H 0.03 0.45 0.08 -0.55 8.46 8.46 2aqeA18 ARG 83 HA -0.00 -0.08 0.36 -0.75 4.34 3.86 2aqeA18 ARG 83 HB2 -0.07 0.18 0.14 -0.04 1.90 2.10 2aqeA18 ARG 83 HB3 -0.06 -0.09 0.03 -0.04 1.80 1.65 2aqeA18 ARG 83 HG2 -0.00 -0.07 0.04 -0.04 1.67 1.59 2aqeA18 ARG 83 HG3 0.01 -0.06 0.07 -0.04 1.67 1.64 2aqeA18 ARG 83 HD2 0.04 -0.01 0.18 -0.04 3.22 3.40 2aqeA18 ARG 83 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14 2aqeA18 GLU 84 H -0.05 0.29 -0.67 -0.55 8.60 7.63 2aqeA18 GLU 84 HA -0.04 0.01 0.63 -0.75 4.29 4.13 2aqeA18 GLU 84 HB2 0.11 0.12 0.10 -0.04 2.09 2.37 2aqeA18 GLU 84 HB3 0.18 -0.19 0.10 -0.04 1.99 2.04 2aqeA18 GLU 84 HG2 -0.43 -0.03 -0.02 -0.04 2.34 1.82 2aqeA18 GLU 84 HG3 -1.17 -0.14 -0.02 -0.04 2.34 0.97 2aqeA18 GLY 85 H 0.01 0.04 0.09 -0.55 8.43 8.03 2aqeA18 GLY 85 HA2 -0.02 0.22 0.68 -0.51 4.01 4.39 2aqeA18 GLY 85 HA3 -0.10 -0.07 0.42 -0.51 4.01 3.75 2aqeA18 TYR 86 H 0.16 0.68 -0.21 -0.55 8.29 8.37 2aqeA18 TYR 86 HA 0.01 0.14 0.93 -0.75 4.56 4.87 2aqeA18 TYR 86 HB2 0.01 0.15 0.16 -0.04 3.06 3.35 2aqeA18 TYR 86 HB3 0.00 -0.07 -0.03 -0.04 2.98 2.84 2aqeA18 TYR 86 HD2 0.01 0.01 -0.11 -0.04 7.15 7.01 2aqeA18 TYR 86 HE2 0.07 -0.03 -0.04 -0.04 6.85 6.80 2aqeA18 ILE 87 H 0.15 0.39 0.03 -0.55 8.25 8.27 2aqeA18 ILE 87 HA 0.08 0.21 0.74 -0.75 4.18 4.46 2aqeA18 ILE 87 HB 0.09 -0.07 0.10 -0.04 1.89 1.97 2aqeA18 ILE 87 HG12 0.07 -0.11 -0.40 -0.04 1.49 1.02 2aqeA18 ILE 87 HG13 0.12 0.10 -0.36 -0.04 1.21 1.03 2aqeA18 ILE 87 HG23 0.03 0.05 -0.39 -0.04 0.93 0.57 2aqeA18 ILE 87 HD13 -0.15 -0.00 -0.08 -0.04 0.88 0.60 2aqeA18 THR 88 H 0.11 0.17 0.14 -0.55 8.28 8.14 2aqeA18 THR 88 HA 0.06 0.27 0.81 -0.75 4.39 4.79 2aqeA18 THR 88 HB 0.05 -0.23 0.07 -0.04 4.32 4.17 2aqeA18 THR 88 HG23 0.04 0.10 -0.15 -0.04 1.22 1.16 2aqeA18 LYS 89 H 0.04 0.01 0.11 -0.55 8.42 8.03 2aqeA18 LYS 89 HA 0.05 0.38 0.11 -0.75 4.32 4.10 2aqeA18 LYS 89 HB2 0.01 -0.13 -0.01 -0.04 1.87 1.70 2aqeA18 LYS 89 HB3 0.06 0.11 -0.25 -0.04 1.79 1.67 2aqeA18 LYS 89 HG2 0.03 -0.15 0.10 -0.04 1.46 1.41 2aqeA18 LYS 89 HG3 0.02 0.10 -0.08 -0.04 1.46 1.46 2aqeA18 LYS 89 HD2 0.02 -0.00 -0.05 -0.04 1.69 1.61 2aqeA18 LYS 89 HD3 0.04 -0.01 -0.10 -0.04 1.68 1.57 2aqeA18 LYS 89 HE2 0.03 0.05 -0.12 -0.04 2.99 2.92 2aqeA18 LYS 89 HE3 0.04 0.04 -0.10 -0.04 2.99 2.93 2aqeA18 ALA 90 H 0.02 -0.02 0.06 -0.55 8.40 7.92 2aqeA18 ALA 90 HA 0.01 0.09 0.19 -0.75 4.34 3.88 2aqeA18 ALA 90 HB3 0.01 0.08 -0.14 -0.04 1.41 1.32