============================================================================= 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 -2.111 -0.375 1.482 -99.200 -91.000 TYR 44 0.840 2.492 -4.831 7.233 -99.200 -91.000 HIS 53 0.900 10.370 12.118 4.512 -99.200 -91.000 TYR 78 0.840 8.608 -0.395 0.096 -99.200 -91.000 PHE 80 1.000 -0.659 4.073 -3.820 -99.200 -91.000 TYR 86 0.840 1.930 8.524 -1.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aqeA13 GLY 1 HA2 0.00 -0.04 0.19 -0.51 4.01 3.65 2aqeA13 GLY 1 HA3 0.00 -0.06 0.17 -0.51 4.01 3.61 2aqeA13 SER 2 H 0.00 0.13 0.10 -0.55 8.46 8.15 2aqeA13 SER 2 HA 0.00 0.07 0.83 -0.75 4.49 4.64 2aqeA13 SER 2 HB2 0.00 -0.02 0.18 -0.04 3.95 4.07 2aqeA13 SER 2 HB3 0.00 0.06 0.04 -0.04 3.93 3.99 2aqeA13 ASN 3 H 0.00 0.06 0.11 -0.55 8.53 8.16 2aqeA13 ASN 3 HA 0.00 0.10 0.37 -0.75 4.76 4.48 2aqeA13 ASN 3 HB2 0.01 -0.01 0.06 -0.04 2.88 2.90 2aqeA13 ASN 3 HB3 0.01 -0.07 0.19 -0.04 2.79 2.88 2aqeA13 ASN 3 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 2aqeA13 ASN 3 HD22 0.01 0.02 -0.02 -0.04 7.74 7.70 2aqeA13 SER 4 H 0.00 0.18 0.18 -0.55 8.46 8.28 2aqeA13 SER 4 HA -0.00 0.14 0.75 -0.75 4.49 4.63 2aqeA13 SER 4 HB2 0.00 -0.03 0.07 -0.04 3.95 3.95 2aqeA13 SER 4 HB3 -0.00 0.00 0.03 -0.04 3.93 3.92 2aqeA13 GLY 5 H -0.00 0.17 0.03 -0.55 8.43 8.09 2aqeA13 GLY 5 HA2 -0.00 0.23 0.90 -0.51 4.01 4.62 2aqeA13 GLY 5 HA3 -0.00 0.02 0.39 -0.51 4.01 3.90 2aqeA13 ARG 6 H -0.01 0.27 -0.24 -0.55 8.46 7.92 2aqeA13 ARG 6 HA -0.02 0.09 0.44 -0.75 4.34 4.10 2aqeA13 ARG 6 HB2 -0.01 -0.05 -0.62 -0.04 1.90 1.18 2aqeA13 ARG 6 HB3 -0.01 -0.01 -0.15 -0.04 1.80 1.59 2aqeA13 ARG 6 HG2 -0.02 -0.02 0.10 -0.04 1.67 1.69 2aqeA13 ARG 6 HG3 -0.02 0.10 0.15 -0.04 1.67 1.86 2aqeA13 ARG 6 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2aqeA13 ARG 6 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.08 2aqeA13 ARG 7 H -0.02 0.25 0.12 -0.55 8.46 8.27 2aqeA13 ARG 7 HA -0.01 0.12 0.56 -0.75 4.34 4.26 2aqeA13 ARG 7 HB2 -0.01 0.03 -0.45 -0.04 1.90 1.43 2aqeA13 ARG 7 HB3 -0.02 0.03 -0.18 -0.04 1.80 1.59 2aqeA13 ARG 7 HG2 -0.01 0.02 0.08 -0.04 1.67 1.71 2aqeA13 ARG 7 HG3 -0.01 0.02 0.16 -0.04 1.67 1.81 2aqeA13 ARG 7 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.20 2aqeA13 ARG 7 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2aqeA13 SER 8 H -0.01 0.13 0.10 -0.55 8.46 8.14 2aqeA13 SER 8 HA -0.01 0.07 0.54 -0.75 4.49 4.34 2aqeA13 SER 8 HB2 -0.01 0.01 0.10 -0.04 3.95 4.01 2aqeA13 SER 8 HB3 -0.01 -0.02 0.22 -0.04 3.93 4.08 2aqeA13 ALA 9 H -0.02 0.30 0.26 -0.55 8.40 8.40 2aqeA13 ALA 9 HA -0.02 0.07 0.44 -0.75 4.34 4.08 2aqeA13 ALA 9 HB3 -0.03 0.03 -0.18 -0.04 1.41 1.19 2aqeA13 PRO 10 HA -0.01 0.08 0.38 -0.51 4.44 4.37 2aqeA13 PRO 10 HB2 -0.02 0.05 0.07 -0.04 2.28 2.33 2aqeA13 PRO 10 HB3 -0.02 0.04 0.06 -0.04 2.02 2.07 2aqeA13 PRO 10 HG2 -0.02 0.05 0.03 -0.04 2.03 2.05 2aqeA13 PRO 10 HG3 -0.01 0.04 0.07 -0.04 2.03 2.08 2aqeA13 PRO 10 HD2 -0.03 0.09 0.14 -0.04 3.68 3.83 2aqeA13 PRO 10 HD3 -0.02 0.12 0.16 -0.04 3.65 3.87 2aqeA13 PRO 11 HA -0.02 0.02 0.47 -0.51 4.44 4.41 2aqeA13 PRO 11 HB2 -0.01 0.02 0.31 -0.04 2.28 2.55 2aqeA13 PRO 11 HB3 -0.01 0.00 0.19 -0.04 2.02 2.16 2aqeA13 PRO 11 HG2 -0.01 -0.01 0.14 -0.04 2.03 2.11 2aqeA13 PRO 11 HG3 -0.01 0.07 0.18 -0.04 2.03 2.22 2aqeA13 PRO 11 HD2 -0.01 0.05 0.17 -0.04 3.68 3.84 2aqeA13 PRO 11 HD3 -0.01 0.16 0.28 -0.04 3.65 4.03 2aqeA13 LEU 12 H -0.03 0.42 0.26 -0.55 8.37 8.47 2aqeA13 LEU 12 HA -0.01 0.11 0.38 -0.75 4.35 4.08 2aqeA13 LEU 12 HB2 -0.03 0.11 0.25 -0.04 1.64 1.93 2aqeA13 LEU 12 HB3 -0.02 -0.25 0.16 -0.04 1.64 1.49 2aqeA13 LEU 12 HG -0.02 0.13 0.16 -0.04 1.64 1.87 2aqeA13 LEU 12 HD13 -0.01 -0.05 0.11 -0.04 0.93 0.94 2aqeA13 LEU 12 HD23 -0.02 0.05 -0.01 -0.04 0.89 0.86 2aqeA13 ASN 13 H -0.01 0.15 0.11 -0.55 8.53 8.23 2aqeA13 ASN 13 HA -0.01 0.16 0.33 -0.75 4.76 4.49 2aqeA13 ASN 13 HB2 -0.00 -0.02 0.09 -0.04 2.88 2.90 2aqeA13 ASN 13 HB3 -0.00 -0.03 -0.12 -0.04 2.79 2.59 2aqeA13 ASN 13 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 2aqeA13 ASN 13 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 2aqeA13 LEU 14 H -0.02 -0.00 -0.63 -0.55 8.37 7.17 2aqeA13 LEU 14 HA -0.02 -0.06 0.32 -0.75 4.35 3.84 2aqeA13 LEU 14 HB2 -0.04 0.01 -0.03 -0.04 1.64 1.53 2aqeA13 LEU 14 HB3 -0.04 0.07 -0.06 -0.04 1.64 1.56 2aqeA13 LEU 14 HG -0.04 -0.14 0.05 -0.04 1.64 1.47 2aqeA13 LEU 14 HD13 -0.06 -0.03 -0.03 -0.04 0.93 0.76 2aqeA13 LEU 14 HD23 -0.09 0.02 -0.01 -0.04 0.89 0.77 2aqeA13 THR 15 H -0.02 0.24 -0.33 -0.55 8.28 7.62 2aqeA13 THR 15 HA -0.02 -0.02 0.33 -0.75 4.39 3.92 2aqeA13 THR 15 HB -0.02 -0.07 0.10 -0.04 4.32 4.29 2aqeA13 THR 15 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 2aqeA13 GLY 16 H -0.01 0.15 0.35 -0.55 8.43 8.37 2aqeA13 GLY 16 HA2 -0.01 -0.05 0.37 -0.51 4.01 3.82 2aqeA13 GLY 16 HA3 -0.01 0.19 0.89 -0.51 4.01 4.57 2aqeA13 LEU 17 H -0.01 0.74 0.07 -0.55 8.37 8.62 2aqeA13 LEU 17 HA -0.00 0.10 0.52 -0.75 4.35 4.21 2aqeA13 LEU 17 HB2 -0.01 0.16 0.27 -0.04 1.64 2.01 2aqeA13 LEU 17 HB3 -0.00 -0.26 0.15 -0.04 1.64 1.49 2aqeA13 LEU 17 HG -0.00 0.17 -0.03 -0.04 1.64 1.74 2aqeA13 LEU 17 HD13 0.00 -0.05 -0.20 -0.04 0.93 0.65 2aqeA13 LEU 17 HD23 0.00 -0.03 0.07 -0.04 0.89 0.90 2aqeA13 PRO 18 HA -0.00 0.21 0.40 -0.51 4.44 4.54 2aqeA13 PRO 18 HB2 0.00 -0.01 0.15 -0.04 2.28 2.38 2aqeA13 PRO 18 HB3 -0.00 0.14 0.15 -0.04 2.02 2.27 2aqeA13 PRO 18 HG2 0.00 -0.25 0.24 -0.04 2.03 1.98 2aqeA13 PRO 18 HG3 0.00 0.14 0.15 -0.04 2.03 2.28 2aqeA13 PRO 18 HD2 0.00 0.05 0.28 -0.04 3.68 3.98 2aqeA13 PRO 18 HD3 -0.00 0.25 0.24 -0.04 3.65 4.10 2aqeA13 GLY 19 H 0.00 0.10 0.13 -0.55 8.43 8.12 2aqeA13 GLY 19 HA2 0.01 0.12 0.32 -0.51 4.01 3.95 2aqeA13 GLY 19 HA3 0.01 -0.05 0.23 -0.51 4.01 3.70 2aqeA13 THR 20 H -0.01 0.00 -0.94 -0.55 8.28 6.79 2aqeA13 THR 20 HA -0.04 -0.03 0.27 -0.75 4.39 3.84 2aqeA13 THR 20 HB -0.02 0.21 0.02 -0.04 4.32 4.49 2aqeA13 THR 20 HG23 -0.03 -0.04 -0.15 -0.04 1.22 0.95 2aqeA13 GLU 21 H -0.01 0.48 -0.29 -0.55 8.60 8.23 2aqeA13 GLU 21 HA -0.01 0.16 0.58 -0.75 4.29 4.26 2aqeA13 GLU 21 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 2aqeA13 GLU 21 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.91 2aqeA13 GLU 21 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.24 2aqeA13 GLU 21 HG3 -0.00 0.01 0.14 -0.04 2.34 2.44 2aqeA13 LYS 22 H -0.00 0.28 -0.16 -0.55 8.42 7.98 2aqeA13 LYS 22 HA 0.01 0.10 0.53 -0.75 4.32 4.21 2aqeA13 LYS 22 HB2 0.01 -0.03 0.12 -0.04 1.87 1.94 2aqeA13 LYS 22 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 2aqeA13 LYS 22 HG2 0.01 0.04 -0.15 -0.04 1.46 1.32 2aqeA13 LYS 22 HG3 0.01 -0.07 -0.04 -0.04 1.46 1.31 2aqeA13 LYS 22 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 2aqeA13 LYS 22 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 2aqeA13 LYS 22 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 2aqeA13 LYS 22 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 2aqeA13 LEU 23 H -0.01 0.47 -0.20 -0.55 8.37 8.08 2aqeA13 LEU 23 HA 0.02 -0.08 0.34 -0.75 4.35 3.87 2aqeA13 LEU 23 HB2 -0.07 0.21 0.03 -0.04 1.64 1.78 2aqeA13 LEU 23 HB3 -0.14 -0.13 -0.41 -0.04 1.64 0.92 2aqeA13 LEU 23 HG -0.02 0.18 -0.20 -0.04 1.64 1.56 2aqeA13 LEU 23 HD13 -0.15 -0.03 -0.16 -0.04 0.93 0.55 2aqeA13 LEU 23 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.73 2aqeA13 ASN 24 H 0.05 0.09 0.21 -0.55 8.53 8.33 2aqeA13 ASN 24 HA 0.04 0.19 0.31 -0.75 4.76 4.55 2aqeA13 ASN 24 HB2 0.14 0.04 0.20 -0.04 2.88 3.21 2aqeA13 ASN 24 HB3 0.13 -0.23 0.05 -0.04 2.79 2.70 2aqeA13 ASN 24 HD21 0.19 -0.01 0.06 -0.04 7.03 7.23 2aqeA13 ASN 24 HD22 0.12 0.06 0.05 -0.04 7.74 7.93 2aqeA13 GLU 25 H 0.03 0.20 0.17 -0.55 8.60 8.46 2aqeA13 GLU 25 HA -0.01 0.13 0.33 -0.75 4.29 3.99 2aqeA13 GLU 25 HB2 0.03 -0.05 0.16 -0.04 2.09 2.19 2aqeA13 GLU 25 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 2aqeA13 GLU 25 HG2 0.01 0.05 0.09 -0.04 2.34 2.45 2aqeA13 GLU 25 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 2aqeA13 LYS 26 H 0.05 0.00 -0.44 -0.55 8.42 7.48 2aqeA13 LYS 26 HA -0.02 0.16 0.53 -0.75 4.32 4.24 2aqeA13 LYS 26 HB2 0.20 -0.06 0.04 -0.04 1.87 2.01 2aqeA13 LYS 26 HB3 0.16 0.05 -0.11 -0.04 1.79 1.85 2aqeA13 LYS 26 HG2 0.08 0.03 -0.06 -0.04 1.46 1.47 2aqeA13 LYS 26 HG3 0.16 0.02 -0.03 -0.04 1.46 1.57 2aqeA13 LYS 26 HD2 0.33 0.04 -0.04 -0.04 1.69 1.98 2aqeA13 LYS 26 HD3 0.22 -0.02 -0.04 -0.04 1.68 1.81 2aqeA13 LYS 26 HE2 0.07 -0.00 -0.03 -0.04 2.99 2.99 2aqeA13 LYS 26 HE3 0.11 0.03 -0.03 -0.04 2.99 3.07 2aqeA13 GLU 27 H -0.07 0.02 -0.27 -0.55 8.60 7.74 2aqeA13 GLU 27 HA -0.55 0.09 0.42 -0.75 4.29 3.50 2aqeA13 GLU 27 HB2 -0.06 -0.02 -0.01 -0.04 2.09 1.96 2aqeA13 GLU 27 HB3 -0.14 0.01 -0.03 -0.04 1.99 1.80 2aqeA13 GLU 27 HG2 -0.27 0.07 -0.06 -0.04 2.34 2.04 2aqeA13 GLU 27 HG3 0.11 -0.08 0.01 -0.04 2.34 2.34 2aqeA13 LYS 28 H -0.11 0.99 -0.33 -0.55 8.42 8.41 2aqeA13 LYS 28 HA -0.15 -0.01 0.28 -0.75 4.32 3.68 2aqeA13 LYS 28 HB2 -0.06 0.33 -0.07 -0.04 1.87 2.03 2aqeA13 LYS 28 HB3 -0.07 -0.04 -0.11 -0.04 1.79 1.53 2aqeA13 LYS 28 HG2 -0.06 -0.15 -0.05 -0.04 1.46 1.16 2aqeA13 LYS 28 HG3 -0.06 0.16 0.08 -0.04 1.46 1.59 2aqeA13 LYS 28 HD2 -0.03 -0.10 -0.21 -0.04 1.69 1.31 2aqeA13 LYS 28 HD3 -0.03 -0.07 -0.23 -0.04 1.68 1.31 2aqeA13 LYS 28 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 2aqeA13 LYS 28 HE3 -0.03 0.20 0.00 -0.04 2.99 3.12 2aqeA13 GLU 29 H -0.12 0.30 -0.45 -0.55 8.60 7.79 2aqeA13 GLU 29 HA -0.09 0.04 0.40 -0.75 4.29 3.89 2aqeA13 GLU 29 HB2 -0.07 0.15 0.08 -0.04 2.09 2.20 2aqeA13 GLU 29 HB3 -0.08 0.02 -0.08 -0.04 1.99 1.81 2aqeA13 GLU 29 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.22 2aqeA13 GLU 29 HG3 -0.05 -0.02 -0.10 -0.04 2.34 2.14 2aqeA13 LEU 30 H -0.25 0.29 -0.42 -0.55 8.37 7.44 2aqeA13 LEU 30 HA -0.16 0.00 0.34 -0.75 4.35 3.78 2aqeA13 LEU 30 HB2 -0.46 0.21 0.27 -0.04 1.64 1.62 2aqeA13 LEU 30 HB3 -0.58 0.00 0.03 -0.04 1.64 1.05 2aqeA13 LEU 30 HG -0.16 -0.00 0.02 -0.04 1.64 1.46 2aqeA13 LEU 30 HD13 -0.72 -0.02 -0.04 -0.04 0.93 0.10 2aqeA13 LEU 30 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.76 2aqeA13 CYS 31 H -0.36 0.52 -0.40 -0.55 8.50 7.71 2aqeA13 CYS 31 HA -0.23 0.13 0.46 -0.75 4.58 4.19 2aqeA13 CYS 31 HB2 -0.47 0.09 0.03 -0.04 2.97 2.58 2aqeA13 CYS 31 HB3 -0.19 -0.00 -0.04 -0.04 2.97 2.70 2aqeA13 GLN 32 H -0.14 0.47 -0.08 -0.55 8.47 8.17 2aqeA13 GLN 32 HA -0.06 -0.17 0.36 -0.75 4.36 3.74 2aqeA13 GLN 32 HB2 -0.08 -0.00 0.22 -0.04 2.15 2.24 2aqeA13 GLN 32 HB3 -0.05 0.13 0.05 -0.04 2.02 2.11 2aqeA13 GLN 32 HG2 -0.05 -0.14 0.08 -0.04 2.40 2.25 2aqeA13 GLN 32 HG3 -0.08 0.06 0.08 -0.04 2.39 2.40 2aqeA13 GLN 32 HE21 -0.06 -0.02 -0.12 -0.04 6.97 6.73 2aqeA13 GLN 32 HE22 -0.04 -0.06 -0.18 -0.04 7.69 7.37 2aqeA13 VAL 33 H -0.08 0.65 -0.30 -0.55 8.24 7.96 2aqeA13 VAL 33 HA -0.03 -0.00 0.47 -0.75 4.13 3.82 2aqeA13 VAL 33 HB -0.05 0.06 0.11 -0.04 2.12 2.19 2aqeA13 VAL 33 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.84 2aqeA13 VAL 33 HG23 -0.04 -0.03 0.01 -0.04 0.95 0.85 2aqeA13 VAL 34 H -0.06 0.43 -0.23 -0.55 8.24 7.84 2aqeA13 VAL 34 HA -0.01 0.01 0.56 -0.75 4.13 3.94 2aqeA13 VAL 34 HB -0.02 0.29 0.29 -0.04 2.12 2.64 2aqeA13 VAL 34 HG13 0.04 -0.04 0.01 -0.04 0.97 0.95 2aqeA13 VAL 34 HG23 0.01 -0.01 0.01 -0.04 0.95 0.93 2aqeA13 ARG 35 H -0.02 0.41 -0.15 -0.55 8.46 8.16 2aqeA13 ARG 35 HA -0.02 -0.02 0.33 -0.75 4.34 3.87 2aqeA13 ARG 35 HB2 -0.00 -0.12 0.11 -0.04 1.90 1.84 2aqeA13 ARG 35 HB3 -0.01 0.11 0.18 -0.04 1.80 2.04 2aqeA13 ARG 35 HG2 -0.00 -0.06 -0.01 -0.04 1.67 1.56 2aqeA13 ARG 35 HG3 0.00 -0.06 0.10 -0.04 1.67 1.67 2aqeA13 ARG 35 HD2 -0.01 0.11 0.13 -0.04 3.22 3.42 2aqeA13 ARG 35 HD3 -0.00 -0.03 0.09 -0.04 3.22 3.24 2aqeA13 LEU 36 H -0.02 0.24 0.23 -0.55 8.37 8.27 2aqeA13 LEU 36 HA 0.04 0.05 0.70 -0.75 4.35 4.38 2aqeA13 LEU 36 HB2 0.05 0.34 -0.26 -0.04 1.64 1.72 2aqeA13 LEU 36 HB3 0.10 -0.07 -0.03 -0.04 1.64 1.60 2aqeA13 LEU 36 HG 0.08 -0.06 0.17 -0.04 1.64 1.78 2aqeA13 LEU 36 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 2aqeA13 LEU 36 HD23 0.22 0.02 -0.06 -0.04 0.89 1.03 2aqeA13 VAL 37 H 0.07 0.13 0.13 -0.55 8.24 8.01 2aqeA13 VAL 37 HA 0.02 0.16 0.42 -0.75 4.13 3.98 2aqeA13 VAL 37 HB 0.07 -0.03 0.16 -0.04 2.12 2.29 2aqeA13 VAL 37 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.94 2aqeA13 VAL 37 HG23 0.03 0.05 0.04 -0.04 0.95 1.03 2aqeA13 PRO 38 HA 0.03 0.20 0.30 -0.51 4.44 4.46 2aqeA13 PRO 38 HB2 0.02 -0.16 0.15 -0.04 2.28 2.25 2aqeA13 PRO 38 HB3 -0.00 0.15 -0.32 -0.04 2.02 1.81 2aqeA13 PRO 38 HG2 -0.00 -0.09 -0.05 -0.04 2.03 1.85 2aqeA13 PRO 38 HG3 -0.02 0.21 0.03 -0.04 2.03 2.22 2aqeA13 PRO 38 HD2 0.01 0.06 0.22 -0.04 3.68 3.94 2aqeA13 PRO 38 HD3 0.00 0.29 0.22 -0.04 3.65 4.12 2aqeA13 GLY 39 H 0.03 0.13 0.03 -0.55 8.43 8.07 2aqeA13 GLY 39 HA2 0.02 0.10 0.33 -0.51 4.01 3.95 2aqeA13 GLY 39 HA3 0.01 0.10 0.29 -0.51 4.01 3.89 2aqeA13 ALA 40 H 0.05 -0.02 -0.58 -0.55 8.40 7.30 2aqeA13 ALA 40 HA -0.06 0.07 0.39 -0.75 4.34 3.98 2aqeA13 ALA 40 HB3 0.14 0.06 0.09 -0.04 1.41 1.65 2aqeA13 TYR 41 H 0.22 0.69 -0.08 -0.55 8.29 8.58 2aqeA13 TYR 41 HA 0.17 -0.02 0.42 -0.75 4.56 4.37 2aqeA13 TYR 41 HB2 0.03 0.05 0.02 -0.04 3.06 3.12 2aqeA13 TYR 41 HB3 0.01 0.05 0.18 -0.04 2.98 3.18 2aqeA13 TYR 41 HD2 -0.01 0.02 -0.16 -0.04 7.15 6.96 2aqeA13 TYR 41 HE2 -0.06 -0.00 -0.10 -0.04 6.85 6.65 2aqeA13 LEU 42 H 0.22 0.86 0.01 -0.55 8.37 8.90 2aqeA13 LEU 42 HA 0.03 -0.02 0.28 -0.75 4.35 3.89 2aqeA13 LEU 42 HB2 0.04 0.03 0.07 -0.04 1.64 1.74 2aqeA13 LEU 42 HB3 0.01 0.01 -0.04 -0.04 1.64 1.58 2aqeA13 LEU 42 HG 0.22 -0.04 -0.05 -0.04 1.64 1.73 2aqeA13 LEU 42 HD13 0.06 -0.05 -0.34 -0.04 0.93 0.55 2aqeA13 LEU 42 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 2aqeA13 GLU 43 H -0.05 0.38 -0.65 -0.55 8.60 7.73 2aqeA13 GLU 43 HA -0.11 0.03 0.50 -0.75 4.29 3.96 2aqeA13 GLU 43 HB2 -0.14 0.25 0.19 -0.04 2.09 2.34 2aqeA13 GLU 43 HB3 -0.38 -0.01 0.22 -0.04 1.99 1.78 2aqeA13 GLU 43 HG2 -0.22 -0.02 -0.04 -0.04 2.34 2.02 2aqeA13 GLU 43 HG3 -0.12 -0.02 0.04 -0.04 2.34 2.20 2aqeA13 TYR 44 H -0.22 0.64 0.16 -0.55 8.29 8.32 2aqeA13 TYR 44 HA -0.07 -0.00 0.38 -0.75 4.56 4.11 2aqeA13 TYR 44 HB2 -0.16 0.10 0.29 -0.04 3.06 3.24 2aqeA13 TYR 44 HB3 -0.11 -0.05 0.05 -0.04 2.98 2.82 2aqeA13 TYR 44 HD2 -0.01 0.03 -0.03 -0.04 7.15 7.09 2aqeA13 TYR 44 HE2 0.01 0.03 0.04 -0.04 6.85 6.88 2aqeA13 LYS 45 H -0.25 0.57 -0.06 -0.55 8.42 8.13 2aqeA13 LYS 45 HA -0.30 -0.04 0.26 -0.75 4.32 3.49 2aqeA13 LYS 45 HB2 -0.69 0.22 0.04 -0.04 1.87 1.40 2aqeA13 LYS 45 HB3 -0.28 0.05 -0.07 -0.04 1.79 1.44 2aqeA13 LYS 45 HG2 -0.24 -0.03 -0.01 -0.04 1.46 1.14 2aqeA13 LYS 45 HG3 -0.47 -0.04 -0.02 -0.04 1.46 0.89 2aqeA13 LYS 45 HD2 0.29 -0.01 -0.05 -0.04 1.69 1.88 2aqeA13 LYS 45 HD3 -0.08 0.00 -0.09 -0.04 1.68 1.47 2aqeA13 LYS 45 HE2 -0.29 0.01 -0.11 -0.04 2.99 2.56 2aqeA13 LYS 45 HE3 -0.06 -0.02 -0.08 -0.04 2.99 2.79 2aqeA13 SER 46 H -0.15 0.37 -0.50 -0.55 8.46 7.64 2aqeA13 SER 46 HA -0.11 -0.04 0.42 -0.75 4.49 4.01 2aqeA13 SER 46 HB2 -0.10 0.31 0.43 -0.04 3.95 4.55 2aqeA13 SER 46 HB3 -0.07 -0.07 0.09 -0.04 3.93 3.83 2aqeA13 ALA 47 H -0.07 0.68 -0.00 -0.55 8.40 8.46 2aqeA13 ALA 47 HA -0.02 -0.04 0.39 -0.75 4.34 3.92 2aqeA13 ALA 47 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 2aqeA13 LEU 48 H -0.12 0.45 -0.54 -0.55 8.37 7.62 2aqeA13 LEU 48 HA 0.02 -0.01 0.47 -0.75 4.35 4.08 2aqeA13 LEU 48 HB2 -0.40 0.15 0.07 -0.04 1.64 1.42 2aqeA13 LEU 48 HB3 -1.05 -0.10 0.05 -0.04 1.64 0.50 2aqeA13 LEU 48 HG -0.27 0.20 0.05 -0.04 1.64 1.59 2aqeA13 LEU 48 HD13 -0.94 -0.05 -0.14 -0.04 0.93 -0.24 2aqeA13 LEU 48 HD23 0.09 -0.02 -0.11 -0.04 0.89 0.81 2aqeA13 LEU 49 H -0.09 0.51 -0.09 -0.55 8.37 8.14 2aqeA13 LEU 49 HA 0.02 0.03 0.41 -0.75 4.35 4.06 2aqeA13 LEU 49 HB2 -0.09 0.10 0.27 -0.04 1.64 1.88 2aqeA13 LEU 49 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.59 2aqeA13 LEU 49 HG -0.06 -0.03 0.00 -0.04 1.64 1.51 2aqeA13 LEU 49 HD13 0.14 0.01 -0.01 -0.04 0.93 1.02 2aqeA13 LEU 49 HD23 -0.15 -0.02 -0.10 -0.04 0.89 0.57 2aqeA13 ASN 50 H -0.01 0.50 -0.03 -0.55 8.53 8.44 2aqeA13 ASN 50 HA 0.02 0.07 0.43 -0.75 4.76 4.52 2aqeA13 ASN 50 HB2 -0.02 0.06 0.10 -0.04 2.88 2.98 2aqeA13 ASN 50 HB3 0.01 0.03 0.02 -0.04 2.79 2.81 2aqeA13 ASN 50 HD21 -0.05 -0.00 -0.02 -0.04 7.03 6.92 2aqeA13 ASN 50 HD22 -0.05 -0.00 -0.01 -0.04 7.74 7.63 2aqeA13 GLU 51 H 0.04 0.49 -0.13 -0.55 8.60 8.46 2aqeA13 GLU 51 HA 0.06 0.01 0.37 -0.75 4.29 3.98 2aqeA13 GLU 51 HB2 0.09 0.32 0.26 -0.04 2.09 2.72 2aqeA13 GLU 51 HB3 0.11 -0.04 -0.02 -0.04 1.99 2.00 2aqeA13 GLU 51 HG2 0.07 -0.03 0.00 -0.04 2.34 2.34 2aqeA13 GLU 51 HG3 0.05 -0.04 0.06 -0.04 2.34 2.36 2aqeA13 CYS 52 H 0.09 0.46 -0.24 -0.55 8.50 8.26 2aqeA13 CYS 52 HA 0.06 -0.08 0.23 -0.75 4.58 4.04 2aqeA13 CYS 52 HB2 0.10 0.02 0.16 -0.04 2.97 3.21 2aqeA13 CYS 52 HB3 0.08 0.21 0.13 -0.04 2.97 3.35 2aqeA13 HIS 53 H 0.16 0.40 -0.35 -0.55 8.41 8.08 2aqeA13 HIS 53 HA 0.02 0.00 0.34 -0.75 4.63 4.24 2aqeA13 HIS 53 HB2 0.01 0.21 0.24 -0.04 3.26 3.69 2aqeA13 HIS 53 HB3 0.01 -0.02 -0.00 -0.04 3.20 3.15 2aqeA13 HIS 53 HD2 0.01 -0.02 0.04 -0.04 6.97 6.95 2aqeA13 HIS 53 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73 2aqeA13 LYS 54 H 0.10 0.39 -0.45 -0.55 8.42 7.91 2aqeA13 LYS 54 HA 0.06 0.05 0.57 -0.75 4.32 4.24 2aqeA13 LYS 54 HB2 0.06 0.14 0.20 -0.04 1.87 2.23 2aqeA13 LYS 54 HB3 0.04 -0.05 0.13 -0.04 1.79 1.87 2aqeA13 LYS 54 HG2 0.03 -0.06 0.01 -0.04 1.46 1.40 2aqeA13 LYS 54 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 2aqeA13 LYS 54 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 2aqeA13 LYS 54 HD3 0.06 0.05 -0.08 -0.04 1.68 1.67 2aqeA13 LYS 54 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 2aqeA13 LYS 54 HE3 0.05 0.19 -0.05 -0.04 2.99 3.13 2aqeA13 GLN 55 H 0.04 0.48 0.14 -0.55 8.47 8.58 2aqeA13 GLN 55 HA 0.02 0.02 0.43 -0.75 4.36 4.07 2aqeA13 GLN 55 HB2 0.03 -0.00 0.03 -0.04 2.15 2.16 2aqeA13 GLN 55 HB3 0.01 -0.01 0.12 -0.04 2.02 2.11 2aqeA13 GLN 55 HG2 0.02 -0.04 0.04 -0.04 2.40 2.37 2aqeA13 GLN 55 HG3 0.03 -0.05 0.06 -0.04 2.39 2.38 2aqeA13 GLN 55 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 2aqeA13 GLN 55 HE22 0.02 -0.05 -0.03 -0.04 7.69 7.59 2aqeA13 GLY 56 H 0.01 0.31 -0.68 -0.55 8.43 7.52 2aqeA13 GLY 56 HA2 -0.05 0.02 0.24 -0.51 4.01 3.71 2aqeA13 GLY 56 HA3 -0.02 0.00 0.40 -0.51 4.01 3.89 2aqeA13 GLY 57 H 0.01 0.20 -0.17 -0.55 8.43 7.92 2aqeA13 GLY 57 HA2 0.02 -0.07 0.25 -0.51 4.01 3.70 2aqeA13 GLY 57 HA3 0.00 0.12 0.63 -0.51 4.01 4.25 2aqeA13 LEU 58 H 0.05 0.92 0.27 -0.55 8.37 9.06 2aqeA13 LEU 58 HA 0.01 0.13 0.87 -0.75 4.35 4.60 2aqeA13 LEU 58 HB2 0.08 0.00 -0.22 -0.04 1.64 1.46 2aqeA13 LEU 58 HB3 0.15 0.01 0.13 -0.04 1.64 1.88 2aqeA13 LEU 58 HG -0.03 -0.06 -0.04 -0.04 1.64 1.46 2aqeA13 LEU 58 HD13 0.08 0.01 -0.12 -0.04 0.93 0.85 2aqeA13 LEU 58 HD23 -0.18 0.00 -0.16 -0.04 0.89 0.51 2aqeA13 ARG 59 H -0.02 0.16 0.07 -0.55 8.46 8.12 2aqeA13 ARG 59 HA -0.02 0.08 0.37 -0.75 4.34 4.02 2aqeA13 ARG 59 HB2 -0.05 -0.06 0.10 -0.04 1.90 1.85 2aqeA13 ARG 59 HB3 -0.04 -0.05 0.08 -0.04 1.80 1.75 2aqeA13 ARG 59 HG2 -0.01 -0.03 -0.12 -0.04 1.67 1.46 2aqeA13 ARG 59 HG3 -0.02 0.08 0.02 -0.04 1.67 1.71 2aqeA13 ARG 59 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.12 2aqeA13 ARG 59 HD3 -0.01 0.07 -0.01 -0.04 3.22 3.22 2aqeA13 LEU 60 H -0.04 0.20 0.17 -0.55 8.37 8.15 2aqeA13 LEU 60 HA -0.19 0.14 0.36 -0.75 4.35 3.90 2aqeA13 LEU 60 HB2 -0.01 0.09 0.10 -0.04 1.64 1.78 2aqeA13 LEU 60 HB3 -0.03 -0.02 0.09 -0.04 1.64 1.64 2aqeA13 LEU 60 HG -0.04 -0.04 -0.15 -0.04 1.64 1.37 2aqeA13 LEU 60 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 2aqeA13 LEU 60 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 2aqeA13 ALA 61 H -0.07 0.07 -0.18 -0.55 8.40 7.68 2aqeA13 ALA 61 HA -0.07 0.09 0.38 -0.75 4.34 4.00 2aqeA13 ALA 61 HB3 -0.04 0.03 0.06 -0.04 1.41 1.41 2aqeA13 GLN 62 H -0.09 0.05 -0.22 -0.55 8.47 7.67 2aqeA13 GLN 62 HA -0.06 0.08 0.27 -0.75 4.36 3.89 2aqeA13 GLN 62 HB2 -0.10 0.10 -0.02 -0.04 2.15 2.09 2aqeA13 GLN 62 HB3 -0.06 0.07 -0.02 -0.04 2.02 1.97 2aqeA13 GLN 62 HG2 -0.03 0.08 0.02 -0.04 2.40 2.42 2aqeA13 GLN 62 HG3 -0.05 -0.13 0.04 -0.04 2.39 2.21 2aqeA13 GLN 62 HE21 -0.02 0.03 0.01 -0.04 6.97 6.94 2aqeA13 GLN 62 HE22 -0.01 0.05 0.02 -0.04 7.69 7.70 2aqeA13 ALA 63 H -0.30 0.18 -0.84 -0.55 8.40 6.89 2aqeA13 ALA 63 HA -0.47 0.02 0.38 -0.75 4.34 3.52 2aqeA13 ALA 63 HB3 -1.56 0.01 0.01 -0.04 1.41 -0.18 2aqeA13 ARG 64 H -0.18 0.47 -0.05 -0.55 8.46 8.14 2aqeA13 ARG 64 HA -0.04 -0.12 0.40 -0.75 4.34 3.82 2aqeA13 ARG 64 HB2 -0.07 0.17 0.26 -0.04 1.90 2.22 2aqeA13 ARG 64 HB3 -0.04 0.01 0.02 -0.04 1.80 1.75 2aqeA13 ARG 64 HG2 -0.03 -0.08 0.04 -0.04 1.67 1.57 2aqeA13 ARG 64 HG3 -0.02 -0.08 0.19 -0.04 1.67 1.72 2aqeA13 ARG 64 HD2 -0.02 -0.12 -0.07 -0.04 3.22 2.98 2aqeA13 ARG 64 HD3 -0.11 0.13 0.07 -0.04 3.22 3.27 2aqeA13 ALA 65 H -0.07 0.27 -0.46 -0.55 8.40 7.60 2aqeA13 ALA 65 HA -0.02 0.13 0.53 -0.75 4.34 4.23 2aqeA13 ALA 65 HB3 -0.03 -0.03 0.02 -0.04 1.41 1.33 2aqeA13 LEU 66 H -0.04 0.26 -0.51 -0.55 8.37 7.53 2aqeA13 LEU 66 HA 0.03 0.05 0.66 -0.75 4.35 4.33 2aqeA13 LEU 66 HB2 -0.02 0.19 0.26 -0.04 1.64 2.02 2aqeA13 LEU 66 HB3 0.13 -0.19 0.17 -0.04 1.64 1.71 2aqeA13 LEU 66 HG 0.03 0.01 -0.01 -0.04 1.64 1.62 2aqeA13 LEU 66 HD13 0.09 -0.04 -0.09 -0.04 0.93 0.86 2aqeA13 LEU 66 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.82 2aqeA13 ILE 67 H 0.12 0.13 0.09 -0.55 8.25 8.04 2aqeA13 ILE 67 HA 0.14 0.15 0.69 -0.75 4.18 4.40 2aqeA13 ILE 67 HB 0.17 -0.17 0.15 -0.04 1.89 2.00 2aqeA13 ILE 67 HG12 0.32 0.03 0.01 -0.04 1.49 1.81 2aqeA13 ILE 67 HG13 0.06 0.06 -0.25 -0.04 1.21 1.03 2aqeA13 ILE 67 HG23 0.20 0.04 -0.04 -0.04 0.93 1.08 2aqeA13 ILE 67 HD13 0.01 -0.03 -0.12 -0.04 0.88 0.69 2aqeA13 LYS 68 H -0.42 -0.00 0.10 -0.55 8.42 7.55 2aqeA13 LYS 68 HA -0.40 -0.03 0.30 -0.75 4.32 3.44 2aqeA13 LYS 68 HB2 -0.12 0.16 -0.71 -0.04 1.87 1.17 2aqeA13 LYS 68 HB3 -0.12 -0.29 0.10 -0.04 1.79 1.44 2aqeA13 LYS 68 HG2 -0.52 0.00 -0.07 -0.04 1.46 0.83 2aqeA13 LYS 68 HG3 -0.16 -0.04 -0.31 -0.04 1.46 0.90 2aqeA13 LYS 68 HD2 -0.16 0.01 -0.02 -0.04 1.69 1.47 2aqeA13 LYS 68 HD3 -0.23 -0.04 0.09 -0.04 1.68 1.45 2aqeA13 LYS 68 HE2 -1.53 0.00 0.05 -0.04 2.99 1.48 2aqeA13 LYS 68 HE3 -0.45 0.02 -0.02 -0.04 2.99 2.50 2aqeA13 ILE 69 H -0.08 -0.22 0.20 -0.55 8.25 7.59 2aqeA13 ILE 69 HA -0.02 0.34 0.88 -0.75 4.18 4.63 2aqeA13 ILE 69 HB -0.01 0.04 0.06 -0.04 1.89 1.94 2aqeA13 ILE 69 HG12 -0.02 0.03 -0.15 -0.04 1.49 1.31 2aqeA13 ILE 69 HG13 -0.01 0.03 -0.02 -0.04 1.21 1.17 2aqeA13 ILE 69 HG23 -0.01 0.03 -0.24 -0.04 0.93 0.66 2aqeA13 ILE 69 HD13 -0.04 -0.06 0.08 -0.04 0.88 0.81 2aqeA13 ASP 70 H -0.04 -0.22 0.17 -0.55 8.40 7.77 2aqeA13 ASP 70 HA -0.01 0.27 0.71 -0.75 4.63 4.85 2aqeA13 ASP 70 HB2 -0.02 0.04 0.15 -0.04 2.71 2.84 2aqeA13 ASP 70 HB3 -0.01 -0.26 0.22 -0.04 2.70 2.61 2aqeA13 VAL 71 H -0.01 0.04 0.20 -0.55 8.24 7.92 2aqeA13 VAL 71 HA -0.01 0.34 0.95 -0.75 4.13 4.65 2aqeA13 VAL 71 HB -0.01 0.03 -0.02 -0.04 2.12 2.09 2aqeA13 VAL 71 HG13 -0.02 0.06 -0.02 -0.04 0.97 0.95 2aqeA13 VAL 71 HG23 -0.01 0.00 0.08 -0.04 0.95 0.98 2aqeA13 ASN 72 H -0.00 0.14 0.19 -0.55 8.53 8.32 2aqeA13 ASN 72 HA 0.01 0.11 0.38 -0.75 4.76 4.51 2aqeA13 ASN 72 HB2 0.00 -0.02 0.18 -0.04 2.88 3.01 2aqeA13 ASN 72 HB3 0.00 0.06 -0.02 -0.04 2.79 2.79 2aqeA13 ASN 72 HD21 0.00 -0.01 0.03 -0.04 7.03 7.02 2aqeA13 ASN 72 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 2aqeA13 LYS 73 H -0.00 -0.08 -0.49 -0.55 8.42 7.29 2aqeA13 LYS 73 HA 0.00 0.16 0.38 -0.75 4.32 4.11 2aqeA13 LYS 73 HB2 -0.03 -0.15 0.00 -0.04 1.87 1.65 2aqeA13 LYS 73 HB3 -0.06 0.06 -0.01 -0.04 1.79 1.74 2aqeA13 LYS 73 HG2 -0.04 0.08 0.03 -0.04 1.46 1.49 2aqeA13 LYS 73 HG3 -0.01 0.08 -0.00 -0.04 1.46 1.48 2aqeA13 LYS 73 HD2 -0.03 -0.16 0.09 -0.04 1.69 1.55 2aqeA13 LYS 73 HD3 -0.02 0.12 0.03 -0.04 1.68 1.78 2aqeA13 LYS 73 HE2 -0.01 -0.26 0.07 -0.04 2.99 2.75 2aqeA13 LYS 73 HE3 -0.01 0.08 0.06 -0.04 2.99 3.08 2aqeA13 THR 74 H -0.01 0.11 -0.28 -0.55 8.28 7.56 2aqeA13 THR 74 HA 0.07 -0.00 0.32 -0.75 4.39 4.01 2aqeA13 THR 74 HB 0.01 0.04 0.10 -0.04 4.32 4.43 2aqeA13 THR 74 HG23 0.12 -0.01 -0.46 -0.04 1.22 0.83 2aqeA13 ARG 75 H 0.03 0.95 -0.02 -0.55 8.46 8.86 2aqeA13 ARG 75 HA 0.06 -0.03 0.26 -0.75 4.34 3.88 2aqeA13 ARG 75 HB2 0.02 0.07 -0.06 -0.04 1.90 1.88 2aqeA13 ARG 75 HB3 0.03 0.03 0.01 -0.04 1.80 1.83 2aqeA13 ARG 75 HG2 0.04 0.02 -0.01 -0.04 1.67 1.68 2aqeA13 ARG 75 HG3 0.02 -0.03 -0.00 -0.04 1.67 1.62 2aqeA13 ARG 75 HD2 0.01 -0.06 -0.09 -0.04 3.22 3.04 2aqeA13 ARG 75 HD3 0.02 0.02 -0.06 -0.04 3.22 3.17 2aqeA13 LYS 76 H 0.06 0.31 -0.84 -0.55 8.42 7.41 2aqeA13 LYS 76 HA 0.09 0.06 0.57 -0.75 4.32 4.29 2aqeA13 LYS 76 HB2 0.06 0.18 0.22 -0.04 1.87 2.29 2aqeA13 LYS 76 HB3 0.06 -0.02 0.03 -0.04 1.79 1.82 2aqeA13 LYS 76 HG2 0.04 -0.05 -0.01 -0.04 1.46 1.40 2aqeA13 LYS 76 HG3 0.04 0.16 0.04 -0.04 1.46 1.65 2aqeA13 LYS 76 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 2aqeA13 LYS 76 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 2aqeA13 LYS 76 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 2aqeA13 LYS 76 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.91 2aqeA13 ILE 77 H 0.10 0.41 0.10 -0.55 8.25 8.31 2aqeA13 ILE 77 HA 0.20 0.03 0.39 -0.75 4.18 4.05 2aqeA13 ILE 77 HB 0.03 -0.00 0.18 -0.04 1.89 2.06 2aqeA13 ILE 77 HG12 0.29 -0.00 0.02 -0.04 1.49 1.76 2aqeA13 ILE 77 HG13 0.09 0.20 0.15 -0.04 1.21 1.62 2aqeA13 ILE 77 HG23 -0.29 -0.02 -0.10 -0.04 0.93 0.47 2aqeA13 ILE 77 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 2aqeA13 TYR 78 H 0.21 0.66 -0.03 -0.55 8.29 8.58 2aqeA13 TYR 78 HA 0.05 -0.00 0.32 -0.75 4.56 4.17 2aqeA13 TYR 78 HB2 0.02 0.22 -0.05 -0.04 3.06 3.21 2aqeA13 TYR 78 HB3 0.03 -0.01 -0.13 -0.04 2.98 2.83 2aqeA13 TYR 78 HD2 0.01 -0.01 -0.08 -0.04 7.15 7.03 2aqeA13 TYR 78 HE2 0.01 0.02 -0.02 -0.04 6.85 6.83 2aqeA13 ASP 79 H 0.19 0.32 -0.54 -0.55 8.40 7.83 2aqeA13 ASP 79 HA 0.13 -0.08 0.33 -0.75 4.63 4.26 2aqeA13 ASP 79 HB2 0.14 0.22 0.29 -0.04 2.71 3.31 2aqeA13 ASP 79 HB3 0.13 -0.06 0.00 -0.04 2.70 2.73 2aqeA13 PHE 80 H 0.28 0.43 -0.46 -0.55 8.34 8.04 2aqeA13 PHE 80 HA 0.10 -0.00 0.33 -0.75 4.62 4.29 2aqeA13 PHE 80 HB2 0.11 0.05 0.12 -0.04 3.15 3.39 2aqeA13 PHE 80 HB3 0.07 0.15 0.20 -0.04 3.06 3.44 2aqeA13 PHE 80 HD2 0.07 0.02 -0.05 -0.04 7.28 7.28 2aqeA13 PHE 80 HE2 0.09 -0.02 -0.09 -0.04 7.38 7.32 2aqeA13 PHE 80 HZ 0.19 -0.09 -0.09 -0.04 7.32 7.28 2aqeA13 LEU 81 H 0.12 0.37 -0.04 -0.55 8.37 8.28 2aqeA13 LEU 81 HA 0.06 -0.04 0.27 -0.75 4.35 3.88 2aqeA13 LEU 81 HB2 -0.08 0.08 0.11 -0.04 1.64 1.70 2aqeA13 LEU 81 HB3 -0.05 -0.08 -0.02 -0.04 1.64 1.45 2aqeA13 LEU 81 HG -0.04 -0.04 0.04 -0.04 1.64 1.56 2aqeA13 LEU 81 HD13 -0.41 0.05 -0.11 -0.04 0.93 0.42 2aqeA13 LEU 81 HD23 -0.29 0.01 -0.08 -0.04 0.89 0.49 2aqeA13 ILE 82 H 0.10 0.72 -0.24 -0.55 8.25 8.28 2aqeA13 ILE 82 HA 0.07 -0.05 0.19 -0.75 4.18 3.63 2aqeA13 ILE 82 HB 0.10 0.02 0.15 -0.04 1.89 2.13 2aqeA13 ILE 82 HG12 0.26 0.11 -0.05 -0.04 1.49 1.76 2aqeA13 ILE 82 HG13 0.18 -0.13 -0.21 -0.04 1.21 1.01 2aqeA13 ILE 82 HG23 0.05 -0.03 -0.16 -0.04 0.93 0.75 2aqeA13 ILE 82 HD13 0.14 -0.04 -0.22 -0.04 0.88 0.72 2aqeA13 ARG 83 H 0.06 0.47 0.10 -0.55 8.46 8.53 2aqeA13 ARG 83 HA 0.01 -0.06 0.37 -0.75 4.34 3.90 2aqeA13 ARG 83 HB2 0.06 0.21 0.15 -0.04 1.90 2.28 2aqeA13 ARG 83 HB3 0.03 -0.09 0.04 -0.04 1.80 1.75 2aqeA13 ARG 83 HG2 0.04 -0.06 0.05 -0.04 1.67 1.66 2aqeA13 ARG 83 HG3 0.04 -0.06 0.07 -0.04 1.67 1.68 2aqeA13 ARG 83 HD2 0.08 -0.04 0.19 -0.04 3.22 3.41 2aqeA13 ARG 83 HD3 0.10 0.00 -0.03 -0.04 3.22 3.25 2aqeA13 GLU 84 H -0.08 0.36 -0.64 -0.55 8.60 7.69 2aqeA13 GLU 84 HA -0.15 0.03 0.61 -0.75 4.29 4.03 2aqeA13 GLU 84 HB2 -0.25 0.13 0.01 -0.04 2.09 1.94 2aqeA13 GLU 84 HB3 -0.47 -0.20 0.06 -0.04 1.99 1.34 2aqeA13 GLU 84 HG2 -0.18 -0.04 -0.09 -0.04 2.34 2.00 2aqeA13 GLU 84 HG3 -1.28 -0.14 -0.06 -0.04 2.34 0.82 2aqeA13 GLY 85 H -0.40 0.04 0.06 -0.55 8.43 7.58 2aqeA13 GLY 85 HA2 -0.15 0.24 0.64 -0.51 4.01 4.24 2aqeA13 GLY 85 HA3 -0.24 -0.07 0.40 -0.51 4.01 3.59 2aqeA13 TYR 86 H -0.08 0.60 -0.49 -0.55 8.29 7.77 2aqeA13 TYR 86 HA -0.04 0.13 0.89 -0.75 4.56 4.78 2aqeA13 TYR 86 HB2 -0.15 0.18 0.19 -0.04 3.06 3.24 2aqeA13 TYR 86 HB3 -0.08 -0.06 0.01 -0.04 2.98 2.82 2aqeA13 TYR 86 HD2 -0.27 0.08 -0.08 -0.04 7.15 6.84 2aqeA13 TYR 86 HE2 -0.23 -0.03 -0.07 -0.04 6.85 6.49 2aqeA13 ILE 87 H 0.11 0.26 -0.01 -0.55 8.25 8.05 2aqeA13 ILE 87 HA 0.05 0.20 0.77 -0.75 4.18 4.45 2aqeA13 ILE 87 HB 0.09 -0.11 0.18 -0.04 1.89 2.00 2aqeA13 ILE 87 HG12 0.06 -0.09 -0.48 -0.04 1.49 0.95 2aqeA13 ILE 87 HG13 0.10 0.07 -0.34 -0.04 1.21 1.00 2aqeA13 ILE 87 HG23 0.02 0.04 -0.24 -0.04 0.93 0.70 2aqeA13 ILE 87 HD13 0.19 -0.00 -0.06 -0.04 0.88 0.97 2aqeA13 THR 88 H 0.07 0.13 0.18 -0.55 8.28 8.11 2aqeA13 THR 88 HA 0.03 0.24 0.56 -0.75 4.39 4.46 2aqeA13 THR 88 HB 0.00 -0.07 -0.06 -0.04 4.32 4.15 2aqeA13 THR 88 HG23 -0.01 0.05 -0.09 -0.04 1.22 1.13 2aqeA13 LYS 89 H 0.02 0.27 -0.02 -0.55 8.42 8.13 2aqeA13 LYS 89 HA 0.02 0.29 0.47 -0.75 4.32 4.34 2aqeA13 LYS 89 HB2 0.01 -0.19 0.16 -0.04 1.87 1.80 2aqeA13 LYS 89 HB3 0.04 0.08 -0.09 -0.04 1.79 1.78 2aqeA13 LYS 89 HG2 0.03 0.06 -0.01 -0.04 1.46 1.50 2aqeA13 LYS 89 HG3 0.01 0.04 0.07 -0.04 1.46 1.54 2aqeA13 LYS 89 HD2 0.00 -0.08 0.13 -0.04 1.69 1.70 2aqeA13 LYS 89 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 2aqeA13 LYS 89 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 2aqeA13 LYS 89 HE3 0.00 -0.00 0.06 -0.04 2.99 3.01 2aqeA13 ALA 90 H 0.01 0.15 -0.35 -0.55 8.40 7.66 2aqeA13 ALA 90 HA -0.00 0.12 0.20 -0.75 4.34 3.91 2aqeA13 ALA 90 HB3 -0.00 0.04 -0.00 -0.04 1.41 1.41