============================================================================= 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 1.311 -0.839 0.217 -99.200 -91.000 TYR 44 0.840 -1.284 2.027 6.995 -99.200 -91.000 HIS 53 0.900 -14.015 -12.691 2.317 -99.200 -91.000 TYR 78 0.840 -9.318 0.808 -0.677 -99.200 -91.000 PHE 80 1.000 -0.453 -3.053 -6.402 -99.200 -91.000 TYR 86 0.840 -3.851 -8.218 -4.150 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aqeA8 GLY 1 HA2 -0.00 -0.07 0.15 -0.51 4.01 3.58 2aqeA8 GLY 1 HA3 -0.00 -0.01 0.19 -0.51 4.01 3.68 2aqeA8 SER 2 H -0.00 0.15 -0.07 -0.55 8.46 8.00 2aqeA8 SER 2 HA -0.00 0.11 0.60 -0.75 4.49 4.45 2aqeA8 SER 2 HB2 -0.00 0.08 -0.35 -0.04 3.95 3.64 2aqeA8 SER 2 HB3 -0.00 -0.02 0.18 -0.04 3.93 4.05 2aqeA8 ASN 3 H -0.00 0.17 -0.14 -0.55 8.53 8.01 2aqeA8 ASN 3 HA -0.00 0.24 0.82 -0.75 4.76 5.07 2aqeA8 ASN 3 HB2 -0.00 -0.04 0.02 -0.04 2.88 2.81 2aqeA8 ASN 3 HB3 -0.00 -0.03 0.25 -0.04 2.79 2.96 2aqeA8 ASN 3 HD21 -0.00 -0.04 -0.07 -0.04 7.03 6.87 2aqeA8 ASN 3 HD22 -0.00 0.03 -0.03 -0.04 7.74 7.70 2aqeA8 SER 4 H -0.00 0.20 -0.13 -0.55 8.46 7.98 2aqeA8 SER 4 HA -0.00 0.04 0.36 -0.75 4.49 4.12 2aqeA8 SER 4 HB2 -0.01 0.05 0.27 -0.04 3.95 4.23 2aqeA8 SER 4 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.90 2aqeA8 GLY 5 H -0.01 0.66 0.24 -0.55 8.43 8.78 2aqeA8 GLY 5 HA2 -0.01 0.00 0.18 -0.51 4.01 3.68 2aqeA8 GLY 5 HA3 -0.01 0.11 0.56 -0.51 4.01 4.16 2aqeA8 ARG 6 H -0.01 0.17 0.11 -0.55 8.46 8.18 2aqeA8 ARG 6 HA -0.01 0.08 0.91 -0.75 4.34 4.57 2aqeA8 ARG 6 HB2 -0.01 -0.02 0.20 -0.04 1.90 2.04 2aqeA8 ARG 6 HB3 -0.01 0.14 -0.03 -0.04 1.80 1.86 2aqeA8 ARG 6 HG2 -0.01 -0.02 -0.08 -0.04 1.67 1.52 2aqeA8 ARG 6 HG3 -0.01 -0.04 -0.07 -0.04 1.67 1.51 2aqeA8 ARG 6 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.17 2aqeA8 ARG 6 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.17 2aqeA8 ARG 7 H -0.01 0.14 0.04 -0.55 8.46 8.08 2aqeA8 ARG 7 HA -0.01 0.06 0.66 -0.75 4.34 4.30 2aqeA8 ARG 7 HB2 -0.01 -0.02 0.17 -0.04 1.90 1.99 2aqeA8 ARG 7 HB3 -0.01 0.01 0.05 -0.04 1.80 1.81 2aqeA8 ARG 7 HG2 -0.01 0.03 -0.09 -0.04 1.67 1.56 2aqeA8 ARG 7 HG3 -0.01 -0.02 -0.19 -0.04 1.67 1.40 2aqeA8 ARG 7 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.10 2aqeA8 ARG 7 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2aqeA8 SER 8 H -0.01 0.15 0.09 -0.55 8.46 8.15 2aqeA8 SER 8 HA -0.00 -0.02 0.28 -0.75 4.49 4.00 2aqeA8 SER 8 HB2 -0.01 -0.08 -0.22 -0.04 3.95 3.61 2aqeA8 SER 8 HB3 -0.01 0.28 0.03 -0.04 3.93 4.20 2aqeA8 ALA 9 H -0.00 -0.00 0.13 -0.55 8.40 7.98 2aqeA8 ALA 9 HA -0.00 0.02 0.33 -0.75 4.34 3.93 2aqeA8 ALA 9 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.42 2aqeA8 PRO 10 HA -0.01 0.03 0.38 -0.51 4.44 4.34 2aqeA8 PRO 10 HB2 -0.00 0.09 -0.03 -0.04 2.28 2.30 2aqeA8 PRO 10 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 2aqeA8 PRO 10 HG2 -0.00 0.04 0.12 -0.04 2.03 2.15 2aqeA8 PRO 10 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 2aqeA8 PRO 10 HD2 -0.00 0.04 0.18 -0.04 3.68 3.86 2aqeA8 PRO 10 HD3 -0.00 0.11 0.15 -0.04 3.65 3.86 2aqeA8 PRO 11 HA -0.01 0.09 0.40 -0.51 4.44 4.42 2aqeA8 PRO 11 HB2 -0.01 -0.16 0.16 -0.04 2.28 2.23 2aqeA8 PRO 11 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2aqeA8 PRO 11 HG2 -0.02 -0.10 0.12 -0.04 2.03 1.99 2aqeA8 PRO 11 HG3 -0.01 0.18 0.12 -0.04 2.03 2.27 2aqeA8 PRO 11 HD2 -0.01 -0.15 0.17 -0.04 3.68 3.65 2aqeA8 PRO 11 HD3 -0.01 0.53 0.35 -0.04 3.65 4.48 2aqeA8 LEU 12 H -0.01 -0.06 -0.02 -0.55 8.37 7.73 2aqeA8 LEU 12 HA -0.00 0.29 0.85 -0.75 4.35 4.73 2aqeA8 LEU 12 HB2 -0.01 -0.15 0.15 -0.04 1.64 1.60 2aqeA8 LEU 12 HB3 -0.00 -0.03 0.16 -0.04 1.64 1.73 2aqeA8 LEU 12 HG -0.00 0.18 -0.02 -0.04 1.64 1.75 2aqeA8 LEU 12 HD13 -0.01 -0.09 -0.08 -0.04 0.93 0.71 2aqeA8 LEU 12 HD23 -0.00 0.03 0.05 -0.04 0.89 0.93 2aqeA8 ASN 13 H -0.00 -0.00 0.17 -0.55 8.53 8.14 2aqeA8 ASN 13 HA 0.00 0.31 0.88 -0.75 4.76 5.19 2aqeA8 ASN 13 HB2 0.01 0.01 -0.17 -0.04 2.88 2.69 2aqeA8 ASN 13 HB3 0.01 0.15 0.02 -0.04 2.79 2.93 2aqeA8 ASN 13 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 2aqeA8 ASN 13 HD22 0.01 0.05 -0.00 -0.04 7.74 7.75 2aqeA8 LEU 14 H -0.01 -0.10 0.12 -0.55 8.37 7.83 2aqeA8 LEU 14 HA -0.01 -0.01 0.36 -0.75 4.35 3.93 2aqeA8 LEU 14 HB2 -0.03 -0.05 0.11 -0.04 1.64 1.63 2aqeA8 LEU 14 HB3 -0.03 0.07 -0.04 -0.04 1.64 1.60 2aqeA8 LEU 14 HG -0.05 -0.07 0.02 -0.04 1.64 1.50 2aqeA8 LEU 14 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.69 2aqeA8 LEU 14 HD23 -0.09 0.02 0.01 -0.04 0.89 0.79 2aqeA8 THR 15 H -0.01 -0.07 -0.27 -0.55 8.28 7.38 2aqeA8 THR 15 HA -0.01 0.09 0.48 -0.75 4.39 4.19 2aqeA8 THR 15 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 2aqeA8 THR 15 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.01 2aqeA8 GLY 16 H -0.01 0.23 0.22 -0.55 8.43 8.33 2aqeA8 GLY 16 HA2 -0.01 -0.04 0.28 -0.51 4.01 3.73 2aqeA8 GLY 16 HA3 -0.00 0.18 0.75 -0.51 4.01 4.42 2aqeA8 LEU 17 H -0.01 0.17 0.15 -0.55 8.37 8.14 2aqeA8 LEU 17 HA -0.00 0.20 0.89 -0.75 4.35 4.68 2aqeA8 LEU 17 HB2 -0.01 0.00 0.07 -0.04 1.64 1.66 2aqeA8 LEU 17 HB3 -0.00 -0.20 0.17 -0.04 1.64 1.57 2aqeA8 LEU 17 HG -0.00 0.13 -0.66 -0.04 1.64 1.07 2aqeA8 LEU 17 HD13 0.00 -0.09 0.00 -0.04 0.93 0.80 2aqeA8 LEU 17 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.76 2aqeA8 PRO 18 HA -0.01 0.27 0.63 -0.51 4.44 4.83 2aqeA8 PRO 18 HB2 -0.01 0.05 0.07 -0.04 2.28 2.35 2aqeA8 PRO 18 HB3 -0.01 0.13 0.07 -0.04 2.02 2.17 2aqeA8 PRO 18 HG2 -0.01 -0.08 0.20 -0.04 2.03 2.11 2aqeA8 PRO 18 HG3 -0.00 0.16 0.12 -0.04 2.03 2.26 2aqeA8 PRO 18 HD2 -0.01 -0.06 0.28 -0.04 3.68 3.85 2aqeA8 PRO 18 HD3 -0.00 0.27 0.29 -0.04 3.65 4.16 2aqeA8 GLY 19 H -0.01 0.16 0.18 -0.55 8.43 8.21 2aqeA8 GLY 19 HA2 -0.01 0.12 0.35 -0.51 4.01 3.95 2aqeA8 GLY 19 HA3 -0.01 -0.03 0.29 -0.51 4.01 3.74 2aqeA8 THR 20 H -0.02 0.02 -0.79 -0.55 8.28 6.94 2aqeA8 THR 20 HA -0.06 -0.04 0.26 -0.75 4.39 3.80 2aqeA8 THR 20 HB -0.02 0.15 -0.05 -0.04 4.32 4.35 2aqeA8 THR 20 HG23 -0.04 -0.00 -0.15 -0.04 1.22 0.99 2aqeA8 GLU 21 H -0.02 0.48 -0.26 -0.55 8.60 8.25 2aqeA8 GLU 21 HA -0.03 0.10 0.54 -0.75 4.29 4.14 2aqeA8 GLU 21 HB2 -0.01 0.00 0.04 -0.04 2.09 2.07 2aqeA8 GLU 21 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 2aqeA8 GLU 21 HG2 -0.02 -0.07 -0.02 -0.04 2.34 2.19 2aqeA8 GLU 21 HG3 -0.01 0.12 0.15 -0.04 2.34 2.56 2aqeA8 LYS 22 H -0.02 0.13 -0.19 -0.55 8.42 7.78 2aqeA8 LYS 22 HA -0.01 0.03 0.40 -0.75 4.32 3.99 2aqeA8 LYS 22 HB2 -0.02 0.07 0.15 -0.04 1.87 2.03 2aqeA8 LYS 22 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.78 2aqeA8 LYS 22 HG2 -0.01 0.01 0.01 -0.04 1.46 1.44 2aqeA8 LYS 22 HG3 -0.01 -0.11 -0.00 -0.04 1.46 1.30 2aqeA8 LYS 22 HD2 0.00 0.05 0.01 -0.04 1.69 1.72 2aqeA8 LYS 22 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 2aqeA8 LYS 22 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.88 2aqeA8 LYS 22 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 2aqeA8 LEU 23 H -0.06 0.30 -0.54 -0.55 8.37 7.53 2aqeA8 LEU 23 HA -0.08 -0.00 0.53 -0.75 4.35 4.04 2aqeA8 LEU 23 HB2 -0.14 0.18 -0.02 -0.04 1.64 1.63 2aqeA8 LEU 23 HB3 -0.25 -0.16 -0.15 -0.04 1.64 1.04 2aqeA8 LEU 23 HG -0.09 0.25 -0.13 -0.04 1.64 1.64 2aqeA8 LEU 23 HD13 -0.21 -0.04 -0.19 -0.04 0.93 0.45 2aqeA8 LEU 23 HD23 -0.17 -0.01 -0.17 -0.04 0.89 0.50 2aqeA8 ASN 24 H -0.05 0.05 0.17 -0.55 8.53 8.15 2aqeA8 ASN 24 HA -0.01 0.25 0.50 -0.75 4.76 4.75 2aqeA8 ASN 24 HB2 0.04 -0.17 0.14 -0.04 2.88 2.85 2aqeA8 ASN 24 HB3 0.04 0.01 0.16 -0.04 2.79 2.95 2aqeA8 ASN 24 HD21 0.06 -0.02 0.05 -0.04 7.03 7.08 2aqeA8 ASN 24 HD22 0.07 0.07 0.03 -0.04 7.74 7.87 2aqeA8 GLU 25 H -0.01 0.24 0.16 -0.55 8.60 8.44 2aqeA8 GLU 25 HA -0.05 0.10 0.33 -0.75 4.29 3.92 2aqeA8 GLU 25 HB2 -0.00 -0.02 0.17 -0.04 2.09 2.19 2aqeA8 GLU 25 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.97 2aqeA8 GLU 25 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 2aqeA8 GLU 25 HG3 -0.01 0.04 0.08 -0.04 2.34 2.41 2aqeA8 LYS 26 H -0.01 0.01 -0.51 -0.55 8.42 7.36 2aqeA8 LYS 26 HA -0.04 0.13 0.43 -0.75 4.32 4.08 2aqeA8 LYS 26 HB2 0.10 -0.09 0.07 -0.04 1.87 1.91 2aqeA8 LYS 26 HB3 0.14 0.08 -0.04 -0.04 1.79 1.93 2aqeA8 LYS 26 HG2 0.08 0.05 -0.02 -0.04 1.46 1.54 2aqeA8 LYS 26 HG3 0.08 -0.04 -0.01 -0.04 1.46 1.45 2aqeA8 LYS 26 HD2 0.38 0.03 -0.02 -0.04 1.69 2.04 2aqeA8 LYS 26 HD3 0.14 0.04 -0.02 -0.04 1.68 1.80 2aqeA8 LYS 26 HE2 0.14 -0.05 0.01 -0.04 2.99 3.05 2aqeA8 LYS 26 HE3 0.30 0.00 -0.00 -0.04 2.99 3.25 2aqeA8 GLU 27 H -0.22 0.05 -0.09 -0.55 8.60 7.78 2aqeA8 GLU 27 HA -0.69 0.08 0.42 -0.75 4.29 3.34 2aqeA8 GLU 27 HB2 -0.27 -0.05 0.12 -0.04 2.09 1.85 2aqeA8 GLU 27 HB3 -0.57 0.02 -0.00 -0.04 1.99 1.40 2aqeA8 GLU 27 HG2 -0.50 0.07 -0.01 -0.04 2.34 1.87 2aqeA8 GLU 27 HG3 -0.52 -0.08 0.03 -0.04 2.34 1.73 2aqeA8 LYS 28 H -0.19 0.99 -0.23 -0.55 8.42 8.45 2aqeA8 LYS 28 HA -0.17 -0.01 0.27 -0.75 4.32 3.66 2aqeA8 LYS 28 HB2 -0.09 -0.03 0.01 -0.04 1.87 1.72 2aqeA8 LYS 28 HB3 -0.08 -0.03 -0.08 -0.04 1.79 1.56 2aqeA8 LYS 28 HG2 -0.09 0.03 -0.00 -0.04 1.46 1.35 2aqeA8 LYS 28 HG3 -0.10 0.11 -0.54 -0.04 1.46 0.90 2aqeA8 LYS 28 HD2 -0.04 0.19 -0.04 -0.04 1.69 1.76 2aqeA8 LYS 28 HD3 -0.05 -0.16 -0.14 -0.04 1.68 1.29 2aqeA8 LYS 28 HE2 -0.04 -0.07 -0.07 -0.04 2.99 2.77 2aqeA8 LYS 28 HE3 -0.05 -0.08 -0.06 -0.04 2.99 2.76 2aqeA8 GLU 29 H -0.12 0.52 -0.30 -0.55 8.60 8.16 2aqeA8 GLU 29 HA -0.06 -0.01 0.39 -0.75 4.29 3.86 2aqeA8 GLU 29 HB2 -0.07 0.23 0.19 -0.04 2.09 2.40 2aqeA8 GLU 29 HB3 -0.05 -0.03 -0.03 -0.04 1.99 1.84 2aqeA8 GLU 29 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.27 2aqeA8 GLU 29 HG3 -0.04 -0.06 0.03 -0.04 2.34 2.22 2aqeA8 LEU 30 H -0.19 0.37 -0.41 -0.55 8.37 7.60 2aqeA8 LEU 30 HA -0.06 -0.01 0.33 -0.75 4.35 3.86 2aqeA8 LEU 30 HB2 -0.35 0.07 0.27 -0.04 1.64 1.59 2aqeA8 LEU 30 HB3 -0.15 -0.06 -0.04 -0.04 1.64 1.35 2aqeA8 LEU 30 HG -0.09 0.00 0.02 -0.04 1.64 1.53 2aqeA8 LEU 30 HD13 -0.50 -0.02 -0.06 -0.04 0.93 0.31 2aqeA8 LEU 30 HD23 0.10 0.01 -0.16 -0.04 0.89 0.81 2aqeA8 CYS 31 H -0.16 0.47 -0.49 -0.55 8.50 7.77 2aqeA8 CYS 31 HA 0.00 0.14 0.47 -0.75 4.58 4.44 2aqeA8 CYS 31 HB2 -0.12 0.24 0.12 -0.04 2.97 3.17 2aqeA8 CYS 31 HB3 -0.04 -0.15 -0.08 -0.04 2.97 2.65 2aqeA8 GLN 32 H -0.06 0.46 -0.02 -0.55 8.47 8.30 2aqeA8 GLN 32 HA -0.02 -0.14 0.32 -0.75 4.36 3.76 2aqeA8 GLN 32 HB2 -0.04 0.11 0.17 -0.04 2.15 2.35 2aqeA8 GLN 32 HB3 -0.02 -0.00 0.03 -0.04 2.02 1.98 2aqeA8 GLN 32 HG2 -0.03 -0.13 0.05 -0.04 2.40 2.25 2aqeA8 GLN 32 HG3 -0.05 0.19 0.04 -0.04 2.39 2.53 2aqeA8 GLN 32 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.86 2aqeA8 GLN 32 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.61 2aqeA8 VAL 33 H -0.02 0.30 -0.79 -0.55 8.24 7.18 2aqeA8 VAL 33 HA -0.00 0.07 0.58 -0.75 4.13 4.02 2aqeA8 VAL 33 HB -0.00 0.07 0.13 -0.04 2.12 2.27 2aqeA8 VAL 33 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.85 2aqeA8 VAL 33 HG23 -0.01 -0.02 -0.07 -0.04 0.95 0.81 2aqeA8 VAL 34 H 0.01 0.40 -0.01 -0.55 8.24 8.08 2aqeA8 VAL 34 HA 0.01 0.08 0.68 -0.75 4.13 4.14 2aqeA8 VAL 34 HB 0.02 -0.09 0.10 -0.04 2.12 2.10 2aqeA8 VAL 34 HG13 0.02 -0.03 -0.01 -0.04 0.97 0.91 2aqeA8 VAL 34 HG23 0.06 -0.02 0.22 -0.04 0.95 1.17 2aqeA8 ARG 35 H 0.01 0.33 -0.08 -0.55 8.46 8.16 2aqeA8 ARG 35 HA 0.01 -0.04 0.31 -0.75 4.34 3.85 2aqeA8 ARG 35 HB2 0.00 0.10 0.14 -0.04 1.90 2.11 2aqeA8 ARG 35 HB3 0.01 -0.06 0.16 -0.04 1.80 1.87 2aqeA8 ARG 35 HG2 0.01 -0.01 -0.11 -0.04 1.67 1.52 2aqeA8 ARG 35 HG3 0.01 -0.17 -0.03 -0.04 1.67 1.44 2aqeA8 ARG 35 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 2aqeA8 ARG 35 HD3 0.00 0.02 0.03 -0.04 3.22 3.23 2aqeA8 LEU 36 H 0.03 0.06 0.20 -0.55 8.37 8.11 2aqeA8 LEU 36 HA 0.07 0.18 0.87 -0.75 4.35 4.71 2aqeA8 LEU 36 HB2 0.10 0.25 0.16 -0.04 1.64 2.12 2aqeA8 LEU 36 HB3 0.17 -0.16 0.15 -0.04 1.64 1.76 2aqeA8 LEU 36 HG 0.07 0.07 0.07 -0.04 1.64 1.81 2aqeA8 LEU 36 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 2aqeA8 LEU 36 HD23 0.20 -0.07 0.06 -0.04 0.89 1.05 2aqeA8 VAL 37 H 0.14 0.13 0.19 -0.55 8.24 8.16 2aqeA8 VAL 37 HA 0.03 0.30 0.76 -0.75 4.13 4.47 2aqeA8 VAL 37 HB 0.04 0.21 -0.04 -0.04 2.12 2.28 2aqeA8 VAL 37 HG13 0.09 0.02 -0.02 -0.04 0.97 1.01 2aqeA8 VAL 37 HG23 0.02 -0.03 -0.08 -0.04 0.95 0.82 2aqeA8 PRO 38 HA 0.01 0.16 0.28 -0.51 4.44 4.38 2aqeA8 PRO 38 HB2 -0.00 -0.08 0.20 -0.04 2.28 2.35 2aqeA8 PRO 38 HB3 -0.02 0.04 -0.19 -0.04 2.02 1.81 2aqeA8 PRO 38 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.05 2aqeA8 PRO 38 HG3 -0.02 0.16 -0.02 -0.04 2.03 2.11 2aqeA8 PRO 38 HD2 0.01 0.15 0.20 -0.04 3.68 4.00 2aqeA8 PRO 38 HD3 0.00 0.30 0.14 -0.04 3.65 4.05 2aqeA8 GLY 39 H 0.01 0.18 0.05 -0.55 8.43 8.12 2aqeA8 GLY 39 HA2 -0.01 0.09 0.34 -0.51 4.01 3.92 2aqeA8 GLY 39 HA3 -0.02 0.10 0.30 -0.51 4.01 3.88 2aqeA8 ALA 40 H 0.02 -0.06 -0.94 -0.55 8.40 6.88 2aqeA8 ALA 40 HA -0.27 0.11 0.47 -0.75 4.34 3.89 2aqeA8 ALA 40 HB3 0.14 0.02 0.09 -0.04 1.41 1.62 2aqeA8 TYR 41 H 0.23 0.81 0.26 -0.55 8.29 9.04 2aqeA8 TYR 41 HA 0.31 -0.04 0.38 -0.75 4.56 4.45 2aqeA8 TYR 41 HB2 0.07 -0.01 0.13 -0.04 3.06 3.21 2aqeA8 TYR 41 HB3 0.02 0.03 0.12 -0.04 2.98 3.10 2aqeA8 TYR 41 HD2 0.01 0.04 -0.31 -0.04 7.15 6.85 2aqeA8 TYR 41 HE2 -0.04 0.03 -0.08 -0.04 6.85 6.71 2aqeA8 LEU 42 H 0.15 0.84 -0.26 -0.55 8.37 8.55 2aqeA8 LEU 42 HA 0.15 0.01 0.33 -0.75 4.35 4.08 2aqeA8 LEU 42 HB2 0.03 0.08 0.01 -0.04 1.64 1.71 2aqeA8 LEU 42 HB3 0.02 0.00 -0.05 -0.04 1.64 1.57 2aqeA8 LEU 42 HG 0.09 -0.03 -0.07 -0.04 1.64 1.59 2aqeA8 LEU 42 HD13 0.01 -0.05 -0.34 -0.04 0.93 0.50 2aqeA8 LEU 42 HD23 0.03 0.01 -0.04 -0.04 0.89 0.84 2aqeA8 GLU 43 H -0.12 0.41 -0.41 -0.55 8.60 7.93 2aqeA8 GLU 43 HA -0.09 0.02 0.57 -0.75 4.29 4.04 2aqeA8 GLU 43 HB2 -0.27 0.35 0.39 -0.04 2.09 2.52 2aqeA8 GLU 43 HB3 -0.55 -0.08 0.18 -0.04 1.99 1.51 2aqeA8 GLU 43 HG2 -0.13 -0.05 0.05 -0.04 2.34 2.16 2aqeA8 GLU 43 HG3 -0.10 -0.01 0.07 -0.04 2.34 2.26 2aqeA8 TYR 44 H -0.53 0.63 0.13 -0.55 8.29 7.97 2aqeA8 TYR 44 HA -0.04 -0.01 0.35 -0.75 4.56 4.11 2aqeA8 TYR 44 HB2 -0.22 0.08 0.13 -0.04 3.06 3.01 2aqeA8 TYR 44 HB3 -0.12 -0.05 0.03 -0.04 2.98 2.80 2aqeA8 TYR 44 HD2 -0.04 -0.02 -0.11 -0.04 7.15 6.94 2aqeA8 TYR 44 HE2 -0.00 0.02 -0.00 -0.04 6.85 6.82 2aqeA8 LYS 45 H -0.04 0.59 -0.40 -0.55 8.42 8.01 2aqeA8 LYS 45 HA -0.03 -0.01 0.37 -0.75 4.32 3.90 2aqeA8 LYS 45 HB2 -0.11 0.18 0.09 -0.04 1.87 1.99 2aqeA8 LYS 45 HB3 0.01 0.07 0.01 -0.04 1.79 1.85 2aqeA8 LYS 45 HG2 -0.07 -0.04 0.01 -0.04 1.46 1.31 2aqeA8 LYS 45 HG3 0.05 -0.04 -0.05 -0.04 1.46 1.38 2aqeA8 LYS 45 HD2 -0.06 -0.01 -0.07 -0.04 1.69 1.51 2aqeA8 LYS 45 HD3 -0.06 0.02 -0.18 -0.04 1.68 1.42 2aqeA8 LYS 45 HE2 -0.38 -0.03 -0.07 -0.04 2.99 2.47 2aqeA8 LYS 45 HE3 -0.95 0.03 -0.06 -0.04 2.99 1.97 2aqeA8 SER 46 H -0.00 0.42 -0.15 -0.55 8.46 8.18 2aqeA8 SER 46 HA 0.02 0.01 0.45 -0.75 4.49 4.22 2aqeA8 SER 46 HB2 -0.01 0.30 0.42 -0.04 3.95 4.62 2aqeA8 SER 46 HB3 -0.00 -0.05 0.07 -0.04 3.93 3.90 2aqeA8 ALA 47 H 0.01 0.77 0.04 -0.55 8.40 8.67 2aqeA8 ALA 47 HA 0.03 0.00 0.35 -0.75 4.34 3.97 2aqeA8 ALA 47 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 2aqeA8 LEU 48 H 0.08 0.42 -0.36 -0.55 8.37 7.97 2aqeA8 LEU 48 HA 0.13 -0.01 0.39 -0.75 4.35 4.11 2aqeA8 LEU 48 HB2 0.11 0.15 0.15 -0.04 1.64 2.01 2aqeA8 LEU 48 HB3 0.30 -0.07 -0.01 -0.04 1.64 1.82 2aqeA8 LEU 48 HG 0.14 0.13 0.14 -0.04 1.64 2.00 2aqeA8 LEU 48 HD13 0.28 -0.03 -0.09 -0.04 0.93 1.05 2aqeA8 LEU 48 HD23 0.12 -0.03 0.01 -0.04 0.89 0.95 2aqeA8 LEU 49 H 0.06 0.57 -0.12 -0.55 8.37 8.34 2aqeA8 LEU 49 HA 0.08 -0.00 0.35 -0.75 4.35 4.02 2aqeA8 LEU 49 HB2 0.05 0.18 0.26 -0.04 1.64 2.09 2aqeA8 LEU 49 HB3 0.07 -0.04 0.04 -0.04 1.64 1.67 2aqeA8 LEU 49 HG 0.04 0.08 0.10 -0.04 1.64 1.82 2aqeA8 LEU 49 HD13 0.05 -0.04 -0.08 -0.04 0.93 0.82 2aqeA8 LEU 49 HD23 0.17 -0.03 -0.02 -0.04 0.89 0.97 2aqeA8 ASN 50 H 0.05 0.46 -0.39 -0.55 8.53 8.11 2aqeA8 ASN 50 HA 0.05 0.04 0.48 -0.75 4.76 4.57 2aqeA8 ASN 50 HB2 0.03 0.09 0.12 -0.04 2.88 3.08 2aqeA8 ASN 50 HB3 0.04 0.03 0.12 -0.04 2.79 2.94 2aqeA8 ASN 50 HD21 0.02 0.01 -0.05 -0.04 7.03 6.97 2aqeA8 ASN 50 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 2aqeA8 GLU 51 H 0.06 0.54 0.07 -0.55 8.60 8.73 2aqeA8 GLU 51 HA 0.05 0.00 0.35 -0.75 4.29 3.95 2aqeA8 GLU 51 HB2 0.05 0.02 0.13 -0.04 2.09 2.26 2aqeA8 GLU 51 HB3 0.08 0.05 0.13 -0.04 1.99 2.21 2aqeA8 GLU 51 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.31 2aqeA8 GLU 51 HG3 0.06 -0.03 -0.13 -0.04 2.34 2.19 2aqeA8 CYS 52 H 0.09 0.55 -0.55 -0.55 8.50 8.04 2aqeA8 CYS 52 HA 0.07 -0.05 0.41 -0.75 4.58 4.27 2aqeA8 CYS 52 HB2 0.09 -0.02 0.02 -0.04 2.97 3.03 2aqeA8 CYS 52 HB3 0.09 0.16 0.17 -0.04 2.97 3.34 2aqeA8 HIS 53 H 0.16 0.58 0.08 -0.55 8.41 8.68 2aqeA8 HIS 53 HA 0.02 0.00 0.33 -0.75 4.63 4.23 2aqeA8 HIS 53 HB2 0.02 0.06 0.20 -0.04 3.26 3.51 2aqeA8 HIS 53 HB3 0.02 0.03 0.15 -0.04 3.20 3.36 2aqeA8 HIS 53 HD2 0.01 0.01 0.03 -0.04 6.97 6.98 2aqeA8 HIS 53 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 2aqeA8 LYS 54 H 0.13 0.50 -0.45 -0.55 8.42 8.05 2aqeA8 LYS 54 HA 0.12 -0.01 0.37 -0.75 4.32 4.05 2aqeA8 LYS 54 HB2 0.08 0.20 0.05 -0.04 1.87 2.16 2aqeA8 LYS 54 HB3 0.06 0.02 0.01 -0.04 1.79 1.83 2aqeA8 LYS 54 HG2 0.05 0.00 0.03 -0.04 1.46 1.51 2aqeA8 LYS 54 HG3 0.05 -0.06 -0.02 -0.04 1.46 1.40 2aqeA8 LYS 54 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.59 2aqeA8 LYS 54 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 2aqeA8 LYS 54 HE2 0.03 0.15 -0.47 -0.04 2.99 2.66 2aqeA8 LYS 54 HE3 0.02 -0.05 -0.11 -0.04 2.99 2.82 2aqeA8 GLN 55 H 0.04 0.30 -0.26 -0.55 8.47 8.00 2aqeA8 GLN 55 HA 0.01 0.07 0.64 -0.75 4.36 4.33 2aqeA8 GLN 55 HB2 0.03 0.20 0.21 -0.04 2.15 2.55 2aqeA8 GLN 55 HB3 0.02 -0.12 -0.01 -0.04 2.02 1.86 2aqeA8 GLN 55 HG2 0.02 0.00 -0.02 -0.04 2.40 2.36 2aqeA8 GLN 55 HG3 0.03 0.05 0.03 -0.04 2.39 2.45 2aqeA8 GLN 55 HE21 0.02 0.02 0.00 -0.04 6.97 6.97 2aqeA8 GLN 55 HE22 0.02 -0.05 0.00 -0.04 7.69 7.62 2aqeA8 GLY 56 H 0.00 0.58 0.08 -0.55 8.43 8.55 2aqeA8 GLY 56 HA2 -0.07 0.03 0.27 -0.51 4.01 3.73 2aqeA8 GLY 56 HA3 -0.04 0.18 0.82 -0.51 4.01 4.47 2aqeA8 GLY 57 H 0.01 0.18 -0.35 -0.55 8.43 7.72 2aqeA8 GLY 57 HA2 0.01 0.11 0.83 -0.51 4.01 4.45 2aqeA8 GLY 57 HA3 0.01 0.00 0.21 -0.51 4.01 3.72 2aqeA8 LEU 58 H 0.05 0.10 -0.11 -0.55 8.37 7.86 2aqeA8 LEU 58 HA 0.07 0.14 0.68 -0.75 4.35 4.49 2aqeA8 LEU 58 HB2 0.10 -0.10 0.03 -0.04 1.64 1.63 2aqeA8 LEU 58 HB3 0.24 0.14 -0.07 -0.04 1.64 1.91 2aqeA8 LEU 58 HG 0.18 -0.00 -0.13 -0.04 1.64 1.65 2aqeA8 LEU 58 HD13 0.11 0.02 -0.05 -0.04 0.93 0.97 2aqeA8 LEU 58 HD23 0.06 0.02 -0.30 -0.04 0.89 0.63 2aqeA8 ARG 59 H 0.06 0.11 0.08 -0.55 8.46 8.15 2aqeA8 ARG 59 HA 0.08 0.54 0.87 -0.75 4.34 5.08 2aqeA8 ARG 59 HB2 0.02 0.00 0.11 -0.04 1.90 1.98 2aqeA8 ARG 59 HB3 0.01 -0.29 0.02 -0.04 1.80 1.50 2aqeA8 ARG 59 HG2 0.03 0.39 0.11 -0.04 1.67 2.16 2aqeA8 ARG 59 HG3 0.03 0.01 -0.21 -0.04 1.67 1.46 2aqeA8 ARG 59 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 2aqeA8 ARG 59 HD3 0.00 -0.15 0.02 -0.04 3.22 3.05 2aqeA8 LEU 60 H 0.09 0.31 0.22 -0.55 8.37 8.45 2aqeA8 LEU 60 HA 0.20 0.10 0.37 -0.75 4.35 4.27 2aqeA8 LEU 60 HB2 0.15 0.08 0.12 -0.04 1.64 1.94 2aqeA8 LEU 60 HB3 0.06 -0.03 0.17 -0.04 1.64 1.80 2aqeA8 LEU 60 HG 0.04 -0.02 -0.17 -0.04 1.64 1.45 2aqeA8 LEU 60 HD13 0.22 0.00 -0.06 -0.04 0.93 1.06 2aqeA8 LEU 60 HD23 0.08 0.02 -0.01 -0.04 0.89 0.93 2aqeA8 ALA 61 H -0.00 0.15 -0.05 -0.55 8.40 7.94 2aqeA8 ALA 61 HA -0.05 0.07 0.36 -0.75 4.34 3.97 2aqeA8 ALA 61 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 2aqeA8 GLN 62 H -0.05 0.06 -0.23 -0.55 8.47 7.71 2aqeA8 GLN 62 HA -0.06 0.07 0.28 -0.75 4.36 3.89 2aqeA8 GLN 62 HB2 -0.04 -0.01 0.08 -0.04 2.15 2.13 2aqeA8 GLN 62 HB3 -0.04 0.06 0.02 -0.04 2.02 2.01 2aqeA8 GLN 62 HG2 -0.03 0.02 0.02 -0.04 2.40 2.38 2aqeA8 GLN 62 HG3 -0.01 -0.04 0.04 -0.04 2.39 2.33 2aqeA8 GLN 62 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 2aqeA8 GLN 62 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 2aqeA8 ALA 63 H -0.27 0.18 -1.01 -0.55 8.40 6.77 2aqeA8 ALA 63 HA -0.50 -0.01 0.39 -0.75 4.34 3.46 2aqeA8 ALA 63 HB3 -1.41 -0.00 0.13 -0.04 1.41 0.09 2aqeA8 ARG 64 H -0.23 0.39 0.03 -0.55 8.46 8.11 2aqeA8 ARG 64 HA -0.14 -0.14 0.25 -0.75 4.34 3.56 2aqeA8 ARG 64 HB2 -0.08 0.11 0.08 -0.04 1.90 1.96 2aqeA8 ARG 64 HB3 -0.08 0.06 0.15 -0.04 1.80 1.88 2aqeA8 ARG 64 HG2 -0.06 -0.04 0.12 -0.04 1.67 1.65 2aqeA8 ARG 64 HG3 -0.13 -0.11 0.02 -0.04 1.67 1.42 2aqeA8 ARG 64 HD2 -0.11 0.29 0.35 -0.04 3.22 3.71 2aqeA8 ARG 64 HD3 -0.05 -0.05 0.07 -0.04 3.22 3.15 2aqeA8 ALA 65 H -0.12 0.20 -0.71 -0.55 8.40 7.22 2aqeA8 ALA 65 HA -0.05 0.06 0.43 -0.75 4.34 4.02 2aqeA8 ALA 65 HB3 -0.05 -0.04 0.01 -0.04 1.41 1.28 2aqeA8 LEU 66 H -0.11 0.38 -0.20 -0.55 8.37 7.90 2aqeA8 LEU 66 HA -0.03 0.05 0.69 -0.75 4.35 4.31 2aqeA8 LEU 66 HB2 -0.07 0.14 0.16 -0.04 1.64 1.83 2aqeA8 LEU 66 HB3 -0.06 -0.20 0.23 -0.04 1.64 1.57 2aqeA8 LEU 66 HG 0.00 0.01 -0.02 -0.04 1.64 1.59 2aqeA8 LEU 66 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 2aqeA8 LEU 66 HD23 0.03 -0.04 -0.06 -0.04 0.89 0.78 2aqeA8 ILE 67 H -0.06 0.12 0.11 -0.55 8.25 7.86 2aqeA8 ILE 67 HA 0.05 0.15 0.66 -0.75 4.18 4.29 2aqeA8 ILE 67 HB 0.20 -0.22 0.19 -0.04 1.89 2.02 2aqeA8 ILE 67 HG12 -0.02 0.02 0.04 -0.04 1.49 1.49 2aqeA8 ILE 67 HG13 -0.11 0.06 -0.26 -0.04 1.21 0.86 2aqeA8 ILE 67 HG23 0.10 0.03 -0.01 -0.04 0.93 1.01 2aqeA8 ILE 67 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 2aqeA8 LYS 68 H -0.24 -0.02 0.10 -0.55 8.42 7.71 2aqeA8 LYS 68 HA -0.50 -0.05 0.30 -0.75 4.32 3.31 2aqeA8 LYS 68 HB2 -0.21 0.24 -0.70 -0.04 1.87 1.16 2aqeA8 LYS 68 HB3 -0.21 -0.31 0.08 -0.04 1.79 1.31 2aqeA8 LYS 68 HG2 -0.77 -0.00 -0.04 -0.04 1.46 0.60 2aqeA8 LYS 68 HG3 -0.29 -0.03 -0.25 -0.04 1.46 0.85 2aqeA8 LYS 68 HD2 -0.29 0.00 -0.13 -0.04 1.69 1.23 2aqeA8 LYS 68 HD3 -0.32 -0.09 0.04 -0.04 1.68 1.26 2aqeA8 LYS 68 HE2 -2.01 0.03 0.04 -0.04 2.99 1.01 2aqeA8 LYS 68 HE3 -1.01 -0.01 -0.03 -0.04 2.99 1.89 2aqeA8 ILE 69 H -0.13 -0.27 0.17 -0.55 8.25 7.47 2aqeA8 ILE 69 HA -0.05 0.35 0.78 -0.75 4.18 4.50 2aqeA8 ILE 69 HB -0.03 0.04 0.05 -0.04 1.89 1.91 2aqeA8 ILE 69 HG12 -0.04 0.02 -0.12 -0.04 1.49 1.30 2aqeA8 ILE 69 HG13 -0.03 0.04 -0.04 -0.04 1.21 1.14 2aqeA8 ILE 69 HG23 -0.03 0.03 -0.33 -0.04 0.93 0.55 2aqeA8 ILE 69 HD13 -0.09 -0.07 0.03 -0.04 0.88 0.71 2aqeA8 ASP 70 H -0.08 -0.20 0.16 -0.55 8.40 7.73 2aqeA8 ASP 70 HA -0.04 0.28 0.68 -0.75 4.63 4.79 2aqeA8 ASP 70 HB2 -0.04 0.10 0.14 -0.04 2.71 2.87 2aqeA8 ASP 70 HB3 -0.05 -0.26 0.28 -0.04 2.70 2.63 2aqeA8 VAL 71 H -0.04 -0.07 0.23 -0.55 8.24 7.82 2aqeA8 VAL 71 HA -0.05 0.28 0.81 -0.75 4.13 4.41 2aqeA8 VAL 71 HB -0.03 0.20 -0.18 -0.04 2.12 2.06 2aqeA8 VAL 71 HG13 -0.02 -0.01 0.07 -0.04 0.97 0.98 2aqeA8 VAL 71 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.84 2aqeA8 ASN 72 H -0.02 0.11 0.23 -0.55 8.53 8.31 2aqeA8 ASN 72 HA -0.00 0.16 0.55 -0.75 4.76 4.71 2aqeA8 ASN 72 HB2 -0.01 0.03 0.16 -0.04 2.88 3.02 2aqeA8 ASN 72 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 2aqeA8 ASN 72 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 2aqeA8 ASN 72 HD22 0.01 0.05 -0.00 -0.04 7.74 7.75 2aqeA8 LYS 73 H -0.04 -0.11 -0.27 -0.55 8.42 7.44 2aqeA8 LYS 73 HA -0.02 0.21 0.49 -0.75 4.32 4.25 2aqeA8 LYS 73 HB2 -0.07 -0.18 0.12 -0.04 1.87 1.70 2aqeA8 LYS 73 HB3 -0.12 0.07 -0.00 -0.04 1.79 1.69 2aqeA8 LYS 73 HG2 -0.06 0.02 0.05 -0.04 1.46 1.43 2aqeA8 LYS 73 HG3 -0.04 0.13 0.02 -0.04 1.46 1.53 2aqeA8 LYS 73 HD2 -0.02 0.15 -0.02 -0.04 1.69 1.76 2aqeA8 LYS 73 HD3 -0.02 -0.03 -0.22 -0.04 1.68 1.38 2aqeA8 LYS 73 HE2 -0.03 -0.37 0.15 -0.04 2.99 2.70 2aqeA8 LYS 73 HE3 -0.03 0.09 0.08 -0.04 2.99 3.09 2aqeA8 THR 74 H -0.08 0.07 -0.23 -0.55 8.28 7.49 2aqeA8 THR 74 HA -0.07 0.04 0.36 -0.75 4.39 3.96 2aqeA8 THR 74 HB -0.09 0.08 0.01 -0.04 4.32 4.28 2aqeA8 THR 74 HG23 -0.19 0.06 -0.42 -0.04 1.22 0.63 2aqeA8 ARG 75 H -0.02 0.41 -0.27 -0.55 8.46 8.03 2aqeA8 ARG 75 HA 0.05 0.01 0.30 -0.75 4.34 3.95 2aqeA8 ARG 75 HB2 0.00 0.18 0.16 -0.04 1.90 2.20 2aqeA8 ARG 75 HB3 0.01 -0.01 0.13 -0.04 1.80 1.90 2aqeA8 ARG 75 HG2 0.04 -0.03 0.06 -0.04 1.67 1.70 2aqeA8 ARG 75 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.62 2aqeA8 ARG 75 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 2aqeA8 ARG 75 HD3 0.04 0.04 -0.50 -0.04 3.22 2.76 2aqeA8 LYS 76 H 0.03 0.24 -0.69 -0.55 8.42 7.45 2aqeA8 LYS 76 HA 0.07 0.06 0.44 -0.75 4.32 4.15 2aqeA8 LYS 76 HB2 0.04 0.15 0.24 -0.04 1.87 2.25 2aqeA8 LYS 76 HB3 0.07 0.00 0.04 -0.04 1.79 1.86 2aqeA8 LYS 76 HG2 0.04 -0.04 -0.00 -0.04 1.46 1.41 2aqeA8 LYS 76 HG3 0.02 0.15 0.09 -0.04 1.46 1.69 2aqeA8 LYS 76 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2aqeA8 LYS 76 HD3 0.03 0.05 0.08 -0.04 1.68 1.80 2aqeA8 LYS 76 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2aqeA8 LYS 76 HE3 0.04 -0.02 0.02 -0.04 2.99 2.99 2aqeA8 ILE 77 H 0.04 0.44 0.06 -0.55 8.25 8.25 2aqeA8 ILE 77 HA 0.13 0.02 0.37 -0.75 4.18 3.95 2aqeA8 ILE 77 HB -0.05 -0.04 0.15 -0.04 1.89 1.91 2aqeA8 ILE 77 HG12 -0.03 -0.01 0.03 -0.04 1.49 1.44 2aqeA8 ILE 77 HG13 -0.02 0.20 0.15 -0.04 1.21 1.51 2aqeA8 ILE 77 HG23 -0.46 -0.01 -0.15 -0.04 0.93 0.27 2aqeA8 ILE 77 HD13 -0.25 -0.03 -0.02 -0.04 0.88 0.54 2aqeA8 TYR 78 H 0.17 0.47 -0.06 -0.55 8.29 8.32 2aqeA8 TYR 78 HA 0.02 -0.01 0.29 -0.75 4.56 4.11 2aqeA8 TYR 78 HB2 -0.02 0.11 0.07 -0.04 3.06 3.18 2aqeA8 TYR 78 HB3 0.01 0.01 -0.08 -0.04 2.98 2.87 2aqeA8 TYR 78 HD2 -0.00 -0.05 -0.09 -0.04 7.15 6.97 2aqeA8 TYR 78 HE2 0.01 0.03 -0.25 -0.04 6.85 6.59 2aqeA8 ASP 79 H 0.16 0.37 -0.47 -0.55 8.40 7.91 2aqeA8 ASP 79 HA 0.08 -0.07 0.35 -0.75 4.63 4.24 2aqeA8 ASP 79 HB2 0.12 0.25 0.31 -0.04 2.71 3.35 2aqeA8 ASP 79 HB3 0.11 -0.08 0.01 -0.04 2.70 2.70 2aqeA8 PHE 80 H 0.24 0.48 -0.32 -0.55 8.34 8.20 2aqeA8 PHE 80 HA 0.04 -0.01 0.35 -0.75 4.62 4.25 2aqeA8 PHE 80 HB2 0.08 0.04 0.11 -0.04 3.15 3.34 2aqeA8 PHE 80 HB3 0.06 0.14 0.15 -0.04 3.06 3.36 2aqeA8 PHE 80 HD2 0.02 0.03 -0.08 -0.04 7.28 7.21 2aqeA8 PHE 80 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 2aqeA8 PHE 80 HZ 0.05 -0.07 -0.04 -0.04 7.32 7.22 2aqeA8 LEU 81 H 0.07 0.40 -0.12 -0.55 8.37 8.17 2aqeA8 LEU 81 HA -0.06 -0.02 0.32 -0.75 4.35 3.82 2aqeA8 LEU 81 HB2 -0.41 0.05 0.03 -0.04 1.64 1.26 2aqeA8 LEU 81 HB3 -0.14 -0.06 -0.03 -0.04 1.64 1.37 2aqeA8 LEU 81 HG -0.06 0.20 0.02 -0.04 1.64 1.75 2aqeA8 LEU 81 HD13 -0.11 -0.02 -0.08 -0.04 0.93 0.68 2aqeA8 LEU 81 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.83 2aqeA8 ILE 82 H -0.16 0.76 -0.14 -0.55 8.25 8.17 2aqeA8 ILE 82 HA -0.10 -0.03 0.19 -0.75 4.18 3.49 2aqeA8 ILE 82 HB -0.02 0.02 0.15 -0.04 1.89 2.01 2aqeA8 ILE 82 HG12 -0.40 0.10 -0.07 -0.04 1.49 1.09 2aqeA8 ILE 82 HG13 0.09 -0.12 -0.22 -0.04 1.21 0.91 2aqeA8 ILE 82 HG23 0.01 -0.04 -0.15 -0.04 0.93 0.71 2aqeA8 ILE 82 HD13 -0.06 -0.06 -0.37 -0.04 0.88 0.34 2aqeA8 ARG 83 H -0.03 0.54 0.06 -0.55 8.46 8.48 2aqeA8 ARG 83 HA -0.03 -0.07 0.35 -0.75 4.34 3.84 2aqeA8 ARG 83 HB2 -0.02 0.26 0.18 -0.04 1.90 2.27 2aqeA8 ARG 83 HB3 -0.02 -0.09 -0.00 -0.04 1.80 1.65 2aqeA8 ARG 83 HG2 0.03 -0.06 0.02 -0.04 1.67 1.62 2aqeA8 ARG 83 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 2aqeA8 ARG 83 HD2 0.00 -0.08 -0.01 -0.04 3.22 3.09 2aqeA8 ARG 83 HD3 0.03 0.14 0.18 -0.04 3.22 3.54 2aqeA8 GLU 84 H -0.14 0.30 -0.64 -0.55 8.60 7.58 2aqeA8 GLU 84 HA -0.12 0.03 0.63 -0.75 4.29 4.07 2aqeA8 GLU 84 HB2 -0.12 0.16 0.09 -0.04 2.09 2.18 2aqeA8 GLU 84 HB3 -0.08 -0.17 0.07 -0.04 1.99 1.78 2aqeA8 GLU 84 HG2 -0.31 -0.07 -0.14 -0.04 2.34 1.77 2aqeA8 GLU 84 HG3 -1.21 0.05 0.03 -0.04 2.34 1.17 2aqeA8 GLY 85 H -0.19 0.04 0.08 -0.55 8.43 7.83 2aqeA8 GLY 85 HA2 -0.11 0.23 0.68 -0.51 4.01 4.30 2aqeA8 GLY 85 HA3 -0.19 -0.06 0.42 -0.51 4.01 3.67 2aqeA8 TYR 86 H 0.00 0.62 -0.20 -0.55 8.29 8.16 2aqeA8 TYR 86 HA -0.03 0.15 0.93 -0.75 4.56 4.85 2aqeA8 TYR 86 HB2 -0.12 0.15 0.11 -0.04 3.06 3.16 2aqeA8 TYR 86 HB3 -0.05 -0.06 -0.04 -0.04 2.98 2.79 2aqeA8 TYR 86 HD2 -0.11 0.04 -0.07 -0.04 7.15 6.97 2aqeA8 TYR 86 HE2 -0.04 -0.03 -0.04 -0.04 6.85 6.70 2aqeA8 ILE 87 H 0.02 0.35 0.02 -0.55 8.25 8.09 2aqeA8 ILE 87 HA 0.02 0.21 0.79 -0.75 4.18 4.44 2aqeA8 ILE 87 HB -0.06 -0.10 0.08 -0.04 1.89 1.77 2aqeA8 ILE 87 HG12 -0.21 -0.09 -0.40 -0.04 1.49 0.76 2aqeA8 ILE 87 HG13 -0.21 0.11 -0.44 -0.04 1.21 0.62 2aqeA8 ILE 87 HG23 -0.01 0.02 -0.32 -0.04 0.93 0.58 2aqeA8 ILE 87 HD13 -0.99 -0.01 -0.12 -0.04 0.88 -0.28 2aqeA8 THR 88 H -0.02 0.14 0.11 -0.55 8.28 7.96 2aqeA8 THR 88 HA -0.02 0.24 0.85 -0.75 4.39 4.71 2aqeA8 THR 88 HB 0.01 -0.11 0.10 -0.04 4.32 4.29 2aqeA8 THR 88 HG23 -0.01 0.11 -0.12 -0.04 1.22 1.16 2aqeA8 LYS 89 H 0.01 0.04 0.20 -0.55 8.42 8.13 2aqeA8 LYS 89 HA 0.12 0.14 0.93 -0.75 4.32 4.75 2aqeA8 LYS 89 HB2 0.03 0.03 -0.08 -0.04 1.87 1.81 2aqeA8 LYS 89 HB3 0.03 -0.00 0.02 -0.04 1.79 1.79 2aqeA8 LYS 89 HG2 0.08 -0.22 0.24 -0.04 1.46 1.52 2aqeA8 LYS 89 HG3 0.10 0.00 0.03 -0.04 1.46 1.55 2aqeA8 LYS 89 HD2 0.05 -0.04 0.02 -0.04 1.69 1.68 2aqeA8 LYS 89 HD3 0.03 0.06 -0.02 -0.04 1.68 1.71 2aqeA8 LYS 89 HE2 0.02 -0.00 -0.11 -0.04 2.99 2.86 2aqeA8 LYS 89 HE3 0.04 0.08 -0.12 -0.04 2.99 2.95 2aqeA8 ALA 90 H 0.02 -0.07 0.08 -0.55 8.40 7.88 2aqeA8 ALA 90 HA 0.01 0.06 0.17 -0.75 4.34 3.83 2aqeA8 ALA 90 HB3 0.02 0.04 -0.43 -0.04 1.41 1.00