============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 23 1.040 -1.961 -13.196 -8.298 -99.200 -91.000 TRP6 23 1.020 -4.119 -12.321 -8.593 -99.200 -91.000 TRP 28 1.040 -4.605 3.147 -2.924 -99.200 -91.000 TRP6 28 1.020 -3.220 1.273 -3.209 -99.200 -91.000 TYR 42 0.840 -3.920 7.658 -2.749 -99.200 -91.000 TYR 53 0.840 6.746 -6.460 18.738 -99.200 -91.000 PHE 55 1.000 0.313 -2.721 9.414 -99.200 -91.000 TYR 59 0.840 1.888 1.946 -5.350 -99.200 -91.000 TYR 66 0.840 1.698 -2.600 -5.555 -99.200 -91.000 TYR 77 0.840 0.505 -12.252 3.776 -99.200 -91.000 PHE 79 1.000 -1.736 -6.518 2.044 -99.200 -91.000 TYR 84 0.840 4.140 10.131 -0.002 -99.200 -91.000 PHE 98 1.000 -8.870 -7.302 1.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5xA3 GLY 1 HA2 -0.00 -0.02 0.13 -0.51 4.01 3.60 1x5xA3 GLY 1 HA3 -0.00 -0.09 0.15 -0.51 4.01 3.57 1x5xA3 SER 2 H -0.00 0.09 -0.08 -0.55 8.46 7.92 1x5xA3 SER 2 HA -0.00 0.07 0.47 -0.75 4.49 4.28 1x5xA3 SER 2 HB2 -0.00 -0.07 -0.10 -0.04 3.95 3.74 1x5xA3 SER 2 HB3 -0.00 0.02 0.02 -0.04 3.93 3.92 1x5xA3 SER 3 H -0.00 0.16 0.09 -0.55 8.46 8.16 1x5xA3 SER 3 HA -0.00 0.12 0.78 -0.75 4.49 4.63 1x5xA3 SER 3 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.96 1x5xA3 SER 3 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 1x5xA3 GLY 4 H -0.00 0.11 0.07 -0.55 8.43 8.07 1x5xA3 GLY 4 HA2 -0.00 -0.04 0.36 -0.51 4.01 3.83 1x5xA3 GLY 4 HA3 -0.00 0.19 0.74 -0.51 4.01 4.43 1x5xA3 SER 5 H -0.00 0.21 0.16 -0.55 8.46 8.29 1x5xA3 SER 5 HA -0.00 0.21 1.00 -0.75 4.49 4.94 1x5xA3 SER 5 HB2 -0.00 -0.08 -0.06 -0.04 3.95 3.77 1x5xA3 SER 5 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 1x5xA3 SER 6 H -0.00 0.12 0.13 -0.55 8.46 8.16 1x5xA3 SER 6 HA -0.01 0.20 0.76 -0.75 4.49 4.69 1x5xA3 SER 6 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.89 1x5xA3 SER 6 HB3 -0.02 -0.05 0.04 -0.04 3.93 3.87 1x5xA3 GLY 7 H -0.02 0.12 0.09 -0.55 8.43 8.08 1x5xA3 GLY 7 HA2 -0.04 -0.07 0.26 -0.51 4.01 3.66 1x5xA3 GLY 7 HA3 -0.02 0.22 0.62 -0.51 4.01 4.33 1x5xA3 PRO 8 HA -0.02 0.07 0.53 -0.51 4.44 4.52 1x5xA3 PRO 8 HB2 -0.03 0.16 -0.02 -0.04 2.28 2.35 1x5xA3 PRO 8 HB3 -0.05 -0.06 0.04 -0.04 2.02 1.91 1x5xA3 PRO 8 HG2 -0.09 0.16 -0.24 -0.04 2.03 1.83 1x5xA3 PRO 8 HG3 -0.15 -0.01 -0.16 -0.04 2.03 1.68 1x5xA3 PRO 8 HD2 -0.04 0.16 0.08 -0.04 3.68 3.83 1x5xA3 PRO 8 HD3 -0.08 -0.01 0.03 -0.04 3.65 3.56 1x5xA3 SER 9 H 0.01 0.06 0.05 -0.55 8.46 8.04 1x5xA3 SER 9 HA 0.00 0.15 0.53 -0.75 4.49 4.42 1x5xA3 SER 9 HB2 0.02 0.07 0.11 -0.04 3.95 4.11 1x5xA3 SER 9 HB3 0.02 -0.09 0.18 -0.04 3.93 4.00 1x5xA3 MET 10 H 0.01 0.07 0.14 -0.55 8.47 8.15 1x5xA3 MET 10 HA 0.02 0.22 0.46 -0.75 4.52 4.46 1x5xA3 MET 10 HB2 0.01 -0.04 0.15 -0.04 2.15 2.22 1x5xA3 MET 10 HB3 0.02 -0.07 0.15 -0.04 2.03 2.09 1x5xA3 MET 10 HG2 0.01 0.16 -0.08 -0.04 2.63 2.69 1x5xA3 MET 10 HG3 -0.00 0.14 -0.07 -0.04 2.56 2.58 1x5xA3 MET 10 HE3 -0.01 0.05 0.05 -0.04 2.10 2.15 1x5xA3 PRO 11 HA 0.11 0.03 0.38 -0.51 4.44 4.44 1x5xA3 PRO 11 HB2 0.15 0.09 -0.08 -0.04 2.28 2.41 1x5xA3 PRO 11 HB3 0.24 0.01 0.02 -0.04 2.02 2.25 1x5xA3 PRO 11 HG2 0.05 0.11 -0.09 -0.04 2.03 2.06 1x5xA3 PRO 11 HG3 0.08 -0.09 0.03 -0.04 2.03 2.01 1x5xA3 PRO 11 HD2 0.02 0.09 0.15 -0.04 3.68 3.90 1x5xA3 PRO 11 HD3 0.03 0.37 0.32 -0.04 3.65 4.33 1x5xA3 ALA 12 H 0.11 0.20 0.02 -0.55 8.40 8.19 1x5xA3 ALA 12 HA 0.06 0.06 0.63 -0.75 4.34 4.35 1x5xA3 ALA 12 HB3 0.08 -0.00 0.08 -0.04 1.41 1.52 1x5xA3 SER 13 H 0.06 0.05 0.18 -0.55 8.46 8.21 1x5xA3 SER 13 HA 0.07 0.03 0.35 -0.75 4.49 4.19 1x5xA3 SER 13 HB2 0.09 0.01 -0.11 -0.04 3.95 3.91 1x5xA3 SER 13 HB3 0.05 0.25 0.12 -0.04 3.93 4.30 1x5xA3 PRO 14 HA 0.31 0.16 0.51 -0.51 4.44 4.90 1x5xA3 PRO 14 HB2 0.38 0.05 -0.09 -0.04 2.28 2.59 1x5xA3 PRO 14 HB3 0.52 -0.05 -0.09 -0.04 2.02 2.37 1x5xA3 PRO 14 HG2 0.24 0.06 -0.10 -0.04 2.03 2.19 1x5xA3 PRO 14 HG3 0.08 -0.06 -0.13 -0.04 2.03 1.88 1x5xA3 PRO 14 HD2 0.12 0.19 0.21 -0.04 3.68 4.16 1x5xA3 PRO 14 HD3 0.08 -0.03 0.22 -0.04 3.65 3.88 1x5xA3 VAL 15 H 0.16 0.93 0.40 -0.55 8.24 9.18 1x5xA3 VAL 15 HA 0.27 0.14 0.53 -0.75 4.13 4.32 1x5xA3 VAL 15 HB 0.06 -0.05 0.13 -0.04 2.12 2.22 1x5xA3 VAL 15 HG13 0.08 0.05 0.07 -0.04 0.97 1.12 1x5xA3 VAL 15 HG23 -0.02 -0.07 -0.07 -0.04 0.95 0.76 1x5xA3 LEU 16 H -0.09 0.19 0.03 -0.55 8.37 7.95 1x5xA3 LEU 16 HA -0.25 0.27 0.94 -0.75 4.35 4.56 1x5xA3 LEU 16 HB2 -1.49 0.05 -0.15 -0.04 1.64 0.01 1x5xA3 LEU 16 HB3 -1.14 -0.03 0.04 -0.04 1.64 0.47 1x5xA3 LEU 16 HG -0.31 -0.03 -0.41 -0.04 1.64 0.85 1x5xA3 LEU 16 HD13 -0.28 0.02 -0.12 -0.04 0.93 0.51 1x5xA3 LEU 16 HD23 -0.42 -0.02 -0.05 -0.04 0.89 0.36 1x5xA3 THR 17 H -0.10 0.25 0.03 -0.55 8.28 7.91 1x5xA3 THR 17 HA -0.06 0.03 0.43 -0.75 4.39 4.04 1x5xA3 THR 17 HB -0.04 -0.02 0.00 -0.04 4.32 4.22 1x5xA3 THR 17 HG23 -0.08 -0.01 -0.06 -0.04 1.22 1.03 1x5xA3 LYS 18 H -0.01 0.29 0.10 -0.55 8.42 8.24 1x5xA3 LYS 18 HA -0.01 0.23 0.78 -0.75 4.32 4.56 1x5xA3 LYS 18 HB2 0.11 -0.03 -0.18 -0.04 1.87 1.72 1x5xA3 LYS 18 HB3 0.40 -0.07 -0.09 -0.04 1.79 1.98 1x5xA3 LYS 18 HG2 0.05 0.10 0.16 -0.04 1.46 1.72 1x5xA3 LYS 18 HG3 0.12 -0.01 -0.01 -0.04 1.46 1.52 1x5xA3 LYS 18 HD2 0.37 -0.03 -0.06 -0.04 1.69 1.93 1x5xA3 LYS 18 HD3 0.15 -0.03 -0.20 -0.04 1.68 1.56 1x5xA3 LYS 18 HE2 -0.08 0.23 0.13 -0.04 2.99 3.23 1x5xA3 LYS 18 HE3 0.01 0.02 0.09 -0.04 2.99 3.07 1x5xA3 ALA 19 H -0.12 0.24 0.14 -0.55 8.40 8.11 1x5xA3 ALA 19 HA -0.28 0.08 1.07 -0.75 4.34 4.46 1x5xA3 ALA 19 HB3 -0.16 0.04 0.09 -0.04 1.41 1.34 1x5xA3 GLY 20 H -0.94 0.45 0.30 -0.55 8.43 7.68 1x5xA3 GLY 20 HA2 -1.32 0.15 0.77 -0.51 4.01 3.10 1x5xA3 GLY 20 HA3 -3.50 -0.06 0.33 -0.51 4.01 0.28 1x5xA3 ILE 21 H -0.54 0.13 0.16 -0.55 8.25 7.45 1x5xA3 ILE 21 HA -0.18 0.13 0.68 -0.75 4.18 4.05 1x5xA3 ILE 21 HB -0.06 -0.07 0.02 -0.04 1.89 1.74 1x5xA3 ILE 21 HG12 -0.08 0.20 -0.29 -0.04 1.49 1.28 1x5xA3 ILE 21 HG13 -0.18 -0.13 -0.01 -0.04 1.21 0.86 1x5xA3 ILE 21 HG23 -0.03 -0.01 -0.32 -0.04 0.93 0.53 1x5xA3 ILE 21 HD13 -0.00 0.00 0.05 -0.04 0.88 0.88 1x5xA3 THR 22 H -0.26 -0.01 -0.07 -0.55 8.28 7.40 1x5xA3 THR 22 HA 0.03 0.22 0.46 -0.75 4.39 4.35 1x5xA3 THR 22 HB 0.10 0.01 0.11 -0.04 4.32 4.50 1x5xA3 THR 22 HG23 0.05 0.02 -0.32 -0.04 1.22 0.93 1x5xA3 TRP 23 H -0.38 0.22 -0.31 -0.55 7.97 6.95 1x5xA3 TRP 23 HA -0.00 0.26 0.40 -0.75 4.62 4.52 1x5xA3 TRP 23 HB2 -0.06 0.13 -0.00 -0.04 3.23 3.25 1x5xA3 TRP 23 HB3 -0.03 0.07 -0.06 -0.04 3.23 3.17 1x5xA3 TRP 23 HD1 -0.01 0.03 -0.20 -0.04 7.22 6.99 1x5xA3 TRP 23 HE1 -0.02 0.04 -0.01 -0.04 10.20 10.17 1x5xA3 TRP 23 HE3 -0.07 0.06 -0.48 -0.04 7.59 7.06 1x5xA3 TRP 23 HZ2 -0.03 0.05 -0.05 -0.04 7.44 7.37 1x5xA3 TRP 23 HZ3 -0.07 0.01 -0.26 -0.04 7.13 6.77 1x5xA3 TRP 23 HH2 -0.05 0.05 -0.18 -0.04 7.19 6.97 1x5xA3 LEU 24 H 0.22 0.47 0.07 -0.55 8.37 8.59 1x5xA3 LEU 24 HA -0.00 0.05 0.88 -0.75 4.35 4.52 1x5xA3 LEU 24 HB2 0.01 -0.03 -0.05 -0.04 1.64 1.52 1x5xA3 LEU 24 HB3 -0.04 0.08 -0.10 -0.04 1.64 1.54 1x5xA3 LEU 24 HG 0.03 -0.04 -0.64 -0.04 1.64 0.95 1x5xA3 LEU 24 HD13 0.38 0.00 -0.27 -0.04 0.93 1.00 1x5xA3 LEU 24 HD23 -0.06 0.04 0.01 -0.04 0.89 0.83 1x5xA3 SER 25 H 0.19 0.43 0.16 -0.55 8.46 8.70 1x5xA3 SER 25 HA 0.01 0.16 0.94 -0.75 4.49 4.84 1x5xA3 SER 25 HB2 0.31 -0.03 0.10 -0.04 3.95 4.29 1x5xA3 SER 25 HB3 0.04 -0.19 0.21 -0.04 3.93 3.94 1x5xA3 LEU 26 H -0.02 0.38 0.37 -0.55 8.37 8.56 1x5xA3 LEU 26 HA -0.05 0.32 0.94 -0.75 4.35 4.81 1x5xA3 LEU 26 HB2 0.25 -0.09 0.02 -0.04 1.64 1.78 1x5xA3 LEU 26 HB3 0.24 0.04 0.01 -0.04 1.64 1.89 1x5xA3 LEU 26 HG -0.13 -0.00 -0.16 -0.04 1.64 1.31 1x5xA3 LEU 26 HD13 -0.30 -0.01 -0.12 -0.04 0.93 0.45 1x5xA3 LEU 26 HD23 -0.04 0.03 -0.29 -0.04 0.89 0.56 1x5xA3 GLN 27 H 0.07 0.47 0.05 -0.55 8.47 8.51 1x5xA3 GLN 27 HA -0.43 0.12 0.78 -0.75 4.36 4.07 1x5xA3 GLN 27 HB2 -0.10 -0.13 -0.23 -0.04 2.15 1.64 1x5xA3 GLN 27 HB3 -0.09 -0.00 0.01 -0.04 2.02 1.89 1x5xA3 GLN 27 HG2 -0.33 0.08 0.31 -0.04 2.40 2.42 1x5xA3 GLN 27 HG3 -0.17 -0.08 -0.01 -0.04 2.39 2.09 1x5xA3 GLN 27 HE21 -0.18 -0.07 0.02 -0.04 6.97 6.70 1x5xA3 GLN 27 HE22 -0.14 -0.04 0.01 -0.04 7.69 7.47 1x5xA3 TRP 28 H -0.80 0.27 0.04 -0.55 7.97 6.93 1x5xA3 TRP 28 HA -0.04 0.26 0.95 -0.75 4.62 5.03 1x5xA3 TRP 28 HB2 -0.08 0.17 0.04 -0.04 3.23 3.32 1x5xA3 TRP 28 HB3 -0.02 -0.08 -0.11 -0.04 3.23 2.98 1x5xA3 TRP 28 HD1 -0.96 0.09 -0.35 -0.04 7.22 5.95 1x5xA3 TRP 28 HE1 -0.33 0.15 0.01 -0.04 10.20 10.00 1x5xA3 TRP 28 HE3 -0.02 -0.03 -0.24 -0.04 7.59 7.26 1x5xA3 TRP 28 HZ2 -0.05 0.08 -0.06 -0.04 7.44 7.37 1x5xA3 TRP 28 HZ3 -0.03 0.01 -0.15 -0.04 7.13 6.91 1x5xA3 TRP 28 HH2 -0.44 -0.05 -0.15 -0.04 7.19 6.50 1x5xA3 SER 29 H 0.16 0.26 0.17 -0.55 8.46 8.50 1x5xA3 SER 29 HA -0.08 0.19 0.98 -0.75 4.49 4.82 1x5xA3 SER 29 HB2 0.04 0.04 0.15 -0.04 3.95 4.14 1x5xA3 SER 29 HB3 -0.01 0.02 0.02 -0.04 3.93 3.91 1x5xA3 LYS 30 H 0.08 0.08 0.16 -0.55 8.42 8.18 1x5xA3 LYS 30 HA 0.48 0.11 0.50 -0.75 4.32 4.66 1x5xA3 LYS 30 HB2 0.25 -0.00 0.09 -0.04 1.87 2.17 1x5xA3 LYS 30 HB3 0.21 -0.07 0.12 -0.04 1.79 2.01 1x5xA3 LYS 30 HG2 0.09 -0.04 -0.09 -0.04 1.46 1.39 1x5xA3 LYS 30 HG3 0.10 0.13 -0.10 -0.04 1.46 1.55 1x5xA3 LYS 30 HD2 0.07 -0.06 0.06 -0.04 1.69 1.72 1x5xA3 LYS 30 HD3 0.06 -0.02 0.03 -0.04 1.68 1.70 1x5xA3 LYS 30 HE2 0.08 0.02 0.03 -0.04 2.99 3.08 1x5xA3 LYS 30 HE3 0.10 -0.06 0.06 -0.04 2.99 3.05 1x5xA3 PRO 31 HA 0.09 0.14 0.38 -0.51 4.44 4.54 1x5xA3 PRO 31 HB2 0.05 -0.02 -0.14 -0.04 2.28 2.13 1x5xA3 PRO 31 HB3 0.07 0.17 -0.56 -0.04 2.02 1.66 1x5xA3 PRO 31 HG2 0.04 -0.06 -0.09 -0.04 2.03 1.88 1x5xA3 PRO 31 HG3 0.06 0.17 -0.05 -0.04 2.03 2.16 1x5xA3 PRO 31 HD2 0.14 0.05 0.09 -0.04 3.68 3.91 1x5xA3 PRO 31 HD3 0.29 0.14 0.14 -0.04 3.65 4.17 1x5xA3 SER 32 H 0.04 0.21 0.04 -0.55 8.46 8.20 1x5xA3 SER 32 HA 0.04 0.16 0.89 -0.75 4.49 4.83 1x5xA3 SER 32 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 1x5xA3 SER 32 HB3 0.02 0.02 -0.04 -0.04 3.93 3.89 1x5xA3 GLY 33 H 0.02 0.12 0.10 -0.55 8.43 8.13 1x5xA3 GLY 33 HA2 0.01 0.02 0.34 -0.51 4.01 3.88 1x5xA3 GLY 33 HA3 0.01 0.06 0.41 -0.51 4.01 3.98 1x5xA3 THR 34 H 0.02 0.04 -0.03 -0.55 8.28 7.76 1x5xA3 THR 34 HA 0.01 0.08 0.41 -0.75 4.39 4.13 1x5xA3 THR 34 HB 0.00 0.06 -0.01 -0.04 4.32 4.34 1x5xA3 THR 34 HG23 0.04 -0.02 -0.13 -0.04 1.22 1.07 1x5xA3 PRO 35 HA -0.00 0.15 0.50 -0.51 4.44 4.57 1x5xA3 PRO 35 HB2 -0.02 -0.02 -0.05 -0.04 2.28 2.15 1x5xA3 PRO 35 HB3 -0.01 0.08 0.07 -0.04 2.02 2.11 1x5xA3 PRO 35 HG2 -0.03 -0.03 -0.04 -0.04 2.03 1.88 1x5xA3 PRO 35 HG3 -0.02 0.10 -0.24 -0.04 2.03 1.82 1x5xA3 PRO 35 HD2 -0.02 0.06 0.11 -0.04 3.68 3.78 1x5xA3 PRO 35 HD3 -0.01 0.15 0.13 -0.04 3.65 3.88 1x5xA3 SER 36 H -0.02 0.10 -0.07 -0.55 8.46 7.93 1x5xA3 SER 36 HA -0.01 0.25 0.90 -0.75 4.49 4.88 1x5xA3 SER 36 HB2 -0.03 -0.05 -0.07 -0.04 3.95 3.76 1x5xA3 SER 36 HB3 -0.02 0.08 -0.14 -0.04 3.93 3.81 1x5xA3 ASP 37 H -0.00 0.11 0.10 -0.55 8.40 8.07 1x5xA3 ASP 37 HA 0.01 0.10 0.36 -0.75 4.63 4.34 1x5xA3 ASP 37 HB2 0.00 0.02 0.15 -0.04 2.71 2.83 1x5xA3 ASP 37 HB3 0.00 -0.09 0.16 -0.04 2.70 2.74 1x5xA3 GLU 38 H -0.00 0.16 0.07 -0.55 8.60 8.29 1x5xA3 GLU 38 HA 0.02 0.21 0.66 -0.75 4.29 4.42 1x5xA3 GLU 38 HB2 0.01 -0.03 -0.12 -0.04 2.09 1.91 1x5xA3 GLU 38 HB3 0.02 0.01 0.04 -0.04 1.99 2.02 1x5xA3 GLU 38 HG2 0.05 -0.04 0.19 -0.04 2.34 2.50 1x5xA3 GLU 38 HG3 0.03 0.12 -0.01 -0.04 2.34 2.45 1x5xA3 GLY 39 H 0.02 0.16 0.19 -0.55 8.43 8.24 1x5xA3 GLY 39 HA2 -0.01 0.04 0.30 -0.51 4.01 3.84 1x5xA3 GLY 39 HA3 -0.03 0.17 0.82 -0.51 4.01 4.45 1x5xA3 ILE 40 H -0.02 -0.03 0.09 -0.55 8.25 7.74 1x5xA3 ILE 40 HA -0.23 0.18 0.79 -0.75 4.18 4.16 1x5xA3 ILE 40 HB -0.07 -0.04 0.05 -0.04 1.89 1.78 1x5xA3 ILE 40 HG12 -0.13 0.03 -0.14 -0.04 1.49 1.21 1x5xA3 ILE 40 HG13 -0.06 -0.10 -0.31 -0.04 1.21 0.70 1x5xA3 ILE 40 HG23 -0.51 0.03 -0.07 -0.04 0.93 0.34 1x5xA3 ILE 40 HD13 -0.04 0.02 -0.07 -0.04 0.88 0.75 1x5xA3 SER 41 H -0.47 0.47 0.31 -0.55 8.46 8.21 1x5xA3 SER 41 HA 0.05 0.17 1.02 -0.75 4.49 4.98 1x5xA3 SER 41 HB2 -0.39 0.03 -0.07 -0.04 3.95 3.48 1x5xA3 SER 41 HB3 0.11 0.04 -0.20 -0.04 3.93 3.83 1x5xA3 TYR 42 H 0.52 0.43 0.27 -0.55 8.29 8.96 1x5xA3 TYR 42 HA 0.03 0.32 1.12 -0.75 4.56 5.28 1x5xA3 TYR 42 HB2 0.19 0.01 0.07 -0.04 3.06 3.28 1x5xA3 TYR 42 HB3 -0.53 -0.04 -0.15 -0.04 2.98 2.23 1x5xA3 TYR 42 HD2 0.21 0.03 -0.14 -0.04 7.15 7.21 1x5xA3 TYR 42 HE2 0.16 0.04 -0.19 -0.04 6.85 6.82 1x5xA3 ILE 43 H 0.02 0.78 0.34 -0.55 8.25 8.84 1x5xA3 ILE 43 HA -0.02 0.22 0.92 -0.75 4.18 4.55 1x5xA3 ILE 43 HB -0.08 -0.01 0.17 -0.04 1.89 1.93 1x5xA3 ILE 43 HG12 -0.16 0.01 -0.03 -0.04 1.49 1.27 1x5xA3 ILE 43 HG13 0.12 -0.07 -0.15 -0.04 1.21 1.06 1x5xA3 ILE 43 HG23 -0.09 0.06 -0.05 -0.04 0.93 0.81 1x5xA3 ILE 43 HD13 -0.58 0.00 -0.07 -0.04 0.88 0.19 1x5xA3 LEU 44 H 0.00 0.16 0.20 -0.55 8.37 8.19 1x5xA3 LEU 44 HA -0.26 0.12 0.64 -0.75 4.35 4.10 1x5xA3 LEU 44 HB2 -0.43 0.00 0.04 -0.04 1.64 1.21 1x5xA3 LEU 44 HB3 -0.06 -0.14 0.20 -0.04 1.64 1.60 1x5xA3 LEU 44 HG 0.16 0.16 -0.17 -0.04 1.64 1.76 1x5xA3 LEU 44 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.69 1x5xA3 LEU 44 HD23 0.20 -0.02 -0.09 -0.04 0.89 0.94 1x5xA3 GLU 45 H 0.00 0.55 0.43 -0.55 8.60 9.03 1x5xA3 GLU 45 HA 0.12 0.27 0.89 -0.75 4.29 4.81 1x5xA3 GLU 45 HB2 -0.02 0.10 0.13 -0.04 2.09 2.25 1x5xA3 GLU 45 HB3 0.26 -0.07 -0.01 -0.04 1.99 2.13 1x5xA3 GLU 45 HG2 0.04 -0.02 -0.31 -0.04 2.34 2.01 1x5xA3 GLU 45 HG3 -0.03 0.03 -0.12 -0.04 2.34 2.19 1x5xA3 MET 46 H 0.27 0.40 0.33 -0.55 8.47 8.92 1x5xA3 MET 46 HA 0.12 0.24 0.73 -0.75 4.52 4.86 1x5xA3 MET 46 HB2 0.17 0.04 -0.17 -0.04 2.15 2.15 1x5xA3 MET 46 HB3 0.05 0.01 -0.08 -0.04 2.03 1.96 1x5xA3 MET 46 HG2 -0.45 0.03 0.07 -0.04 2.63 2.24 1x5xA3 MET 46 HG3 -0.96 -0.07 -0.10 -0.04 2.56 1.39 1x5xA3 MET 46 HE3 -0.55 -0.01 -0.15 -0.04 2.10 1.35 1x5xA3 GLU 47 H -0.45 0.43 0.27 -0.55 8.60 8.30 1x5xA3 GLU 47 HA -0.44 0.25 1.08 -0.75 4.29 4.42 1x5xA3 GLU 47 HB2 -2.91 -0.08 -0.09 -0.04 2.09 -1.03 1x5xA3 GLU 47 HB3 -0.73 -0.02 -0.01 -0.04 1.99 1.19 1x5xA3 GLU 47 HG2 -0.41 0.21 0.06 -0.04 2.34 2.15 1x5xA3 GLU 47 HG3 -0.76 -0.15 -0.59 -0.04 2.34 0.81 1x5xA3 GLU 48 H -0.16 0.42 0.22 -0.55 8.60 8.54 1x5xA3 GLU 48 HA -0.08 0.01 0.36 -0.75 4.29 3.82 1x5xA3 GLU 48 HB2 0.12 0.02 -0.42 -0.04 2.09 1.77 1x5xA3 GLU 48 HB3 0.25 -0.01 -0.03 -0.04 1.99 2.17 1x5xA3 GLU 48 HG2 -0.08 0.00 0.28 -0.04 2.34 2.50 1x5xA3 GLU 48 HG3 -0.04 0.04 0.24 -0.04 2.34 2.54 1x5xA3 GLU 49 H 0.01 0.05 0.13 -0.55 8.60 8.25 1x5xA3 GLU 49 HA 0.02 -0.03 0.40 -0.75 4.29 3.92 1x5xA3 GLU 49 HB2 0.05 0.04 -0.44 -0.04 2.09 1.70 1x5xA3 GLU 49 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 1x5xA3 GLU 49 HG2 0.04 -0.03 0.04 -0.04 2.34 2.36 1x5xA3 GLU 49 HG3 0.05 -0.02 0.09 -0.04 2.34 2.42 1x5xA3 THR 50 H 0.01 0.02 0.12 -0.55 8.28 7.88 1x5xA3 THR 50 HA 0.01 -0.01 0.32 -0.75 4.39 3.95 1x5xA3 THR 50 HB 0.02 -0.11 0.15 -0.04 4.32 4.34 1x5xA3 THR 50 HG23 0.01 0.00 -0.01 -0.04 1.22 1.19 1x5xA3 SER 51 H 0.04 0.09 0.11 -0.55 8.46 8.15 1x5xA3 SER 51 HA 0.06 0.02 0.42 -0.75 4.49 4.23 1x5xA3 SER 51 HB2 0.28 0.05 -0.01 -0.04 3.95 4.22 1x5xA3 SER 51 HB3 0.08 -0.03 0.09 -0.04 3.93 4.03 1x5xA3 GLY 52 H -0.03 0.16 0.19 -0.55 8.43 8.20 1x5xA3 GLY 52 HA2 -0.08 0.10 0.26 -0.51 4.01 3.78 1x5xA3 GLY 52 HA3 -0.13 -0.05 0.32 -0.51 4.01 3.63 1x5xA3 TYR 53 H 0.05 0.33 0.24 -0.55 8.29 8.35 1x5xA3 TYR 53 HA -0.02 0.02 0.72 -0.75 4.56 4.52 1x5xA3 TYR 53 HB2 -0.02 0.21 0.02 -0.04 3.06 3.23 1x5xA3 TYR 53 HB3 -0.01 -0.05 0.15 -0.04 2.98 3.03 1x5xA3 TYR 53 HD2 -0.01 -0.04 -0.18 -0.04 7.15 6.88 1x5xA3 TYR 53 HE2 -0.01 -0.05 -0.04 -0.04 6.85 6.72 1x5xA3 GLY 54 H 0.02 0.05 -0.01 -0.55 8.43 7.95 1x5xA3 GLY 54 HA2 0.14 -0.06 0.38 -0.51 4.01 3.96 1x5xA3 GLY 54 HA3 0.09 0.21 0.70 -0.51 4.01 4.50 1x5xA3 PHE 55 H 0.31 0.07 0.13 -0.55 8.34 8.29 1x5xA3 PHE 55 HA -0.01 0.20 0.66 -0.75 4.62 4.71 1x5xA3 PHE 55 HB2 -0.01 -0.03 0.07 -0.04 3.15 3.13 1x5xA3 PHE 55 HB3 -0.02 0.02 -0.07 -0.04 3.06 2.95 1x5xA3 PHE 55 HD2 -0.02 -0.07 -0.17 -0.04 7.28 6.98 1x5xA3 PHE 55 HE2 -0.05 0.06 -0.20 -0.04 7.38 7.14 1x5xA3 PHE 55 HZ -0.05 0.01 -0.14 -0.04 7.32 7.09 1x5xA3 LYS 56 H 0.08 0.50 0.35 -0.55 8.42 8.79 1x5xA3 LYS 56 HA 0.05 0.19 0.94 -0.75 4.32 4.75 1x5xA3 LYS 56 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 1x5xA3 LYS 56 HB3 0.02 0.05 0.10 -0.04 1.79 1.92 1x5xA3 LYS 56 HG2 0.02 0.00 -0.77 -0.04 1.46 0.67 1x5xA3 LYS 56 HG3 -0.00 0.01 -0.08 -0.04 1.46 1.34 1x5xA3 LYS 56 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1x5xA3 LYS 56 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1x5xA3 LYS 56 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 1x5xA3 LYS 56 HE3 0.01 0.07 -0.07 -0.04 2.99 2.97 1x5xA3 PRO 57 HA 0.03 0.10 0.51 -0.51 4.44 4.57 1x5xA3 PRO 57 HB2 -0.04 0.04 -0.11 -0.04 2.28 2.13 1x5xA3 PRO 57 HB3 -0.05 0.01 0.01 -0.04 2.02 1.96 1x5xA3 PRO 57 HG2 -0.02 0.03 0.03 -0.04 2.03 2.03 1x5xA3 PRO 57 HG3 -0.03 0.03 0.04 -0.04 2.03 2.03 1x5xA3 PRO 57 HD2 0.01 0.10 0.22 -0.04 3.68 3.97 1x5xA3 PRO 57 HD3 0.01 0.16 0.22 -0.04 3.65 4.00 1x5xA3 LYS 58 H 0.02 0.19 0.28 -0.55 8.42 8.36 1x5xA3 LYS 58 HA 0.07 0.19 0.92 -0.75 4.32 4.74 1x5xA3 LYS 58 HB2 0.13 0.21 0.07 -0.04 1.87 2.24 1x5xA3 LYS 58 HB3 0.14 -0.11 -0.02 -0.04 1.79 1.76 1x5xA3 LYS 58 HG2 0.15 -0.06 -0.01 -0.04 1.46 1.50 1x5xA3 LYS 58 HG3 0.09 0.15 -0.05 -0.04 1.46 1.61 1x5xA3 LYS 58 HD2 0.09 0.06 -0.16 -0.04 1.69 1.64 1x5xA3 LYS 58 HD3 0.24 0.01 -0.22 -0.04 1.68 1.67 1x5xA3 LYS 58 HE2 0.17 -0.04 -0.14 -0.04 2.99 2.94 1x5xA3 LYS 58 HE3 0.25 -0.06 -0.09 -0.04 2.99 3.05 1x5xA3 TYR 59 H 0.01 0.19 0.34 -0.55 8.29 8.28 1x5xA3 TYR 59 HA -0.17 0.24 0.96 -0.75 4.56 4.84 1x5xA3 TYR 59 HB2 -1.46 0.04 -0.00 -0.04 3.06 1.60 1x5xA3 TYR 59 HB3 -0.42 -0.09 0.20 -0.04 2.98 2.62 1x5xA3 TYR 59 HD2 -0.08 0.03 0.04 -0.04 7.15 7.10 1x5xA3 TYR 59 HE2 0.39 0.14 0.07 -0.04 6.85 7.40 1x5xA3 ASP 60 H -0.85 0.16 0.02 -0.55 8.40 7.18 1x5xA3 ASP 60 HA -0.35 0.17 0.65 -0.75 4.63 4.35 1x5xA3 ASP 60 HB2 -0.17 0.09 -0.13 -0.04 2.71 2.46 1x5xA3 ASP 60 HB3 -0.18 -0.01 0.04 -0.04 2.70 2.51 1x5xA3 GLY 61 H -0.80 0.40 0.19 -0.55 8.43 7.67 1x5xA3 GLY 61 HA2 -0.05 0.19 0.72 -0.51 4.01 4.36 1x5xA3 GLY 61 HA3 -0.02 0.02 0.34 -0.51 4.01 3.84 1x5xA3 GLU 62 H 0.16 0.18 0.10 -0.55 8.60 8.49 1x5xA3 GLU 62 HA 0.28 0.21 0.92 -0.75 4.29 4.95 1x5xA3 GLU 62 HB2 0.11 0.06 0.17 -0.04 2.09 2.39 1x5xA3 GLU 62 HB3 0.07 0.00 -0.04 -0.04 1.99 1.98 1x5xA3 GLU 62 HG2 0.07 0.00 0.06 -0.04 2.34 2.43 1x5xA3 GLU 62 HG3 0.12 -0.01 -0.01 -0.04 2.34 2.40 1x5xA3 ASP 63 H 0.54 0.18 -0.51 -0.55 8.40 8.06 1x5xA3 ASP 63 HA 0.11 0.22 0.99 -0.75 4.63 5.20 1x5xA3 ASP 63 HB2 0.11 0.07 0.04 -0.04 2.71 2.89 1x5xA3 ASP 63 HB3 -0.01 0.03 0.12 -0.04 2.70 2.80 1x5xA3 LEU 64 H -0.15 0.17 0.11 -0.55 8.37 7.95 1x5xA3 LEU 64 HA -0.81 0.18 0.73 -0.75 4.35 3.69 1x5xA3 LEU 64 HB2 -0.25 -0.04 0.19 -0.04 1.64 1.51 1x5xA3 LEU 64 HB3 -0.37 0.32 0.31 -0.04 1.64 1.86 1x5xA3 LEU 64 HG -0.03 -0.03 -0.03 -0.04 1.64 1.51 1x5xA3 LEU 64 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 1x5xA3 LEU 64 HD23 -0.10 0.01 -0.29 -0.04 0.89 0.47 1x5xA3 ALA 65 H -0.65 0.19 -0.56 -0.55 8.40 6.84 1x5xA3 ALA 65 HA -1.00 0.08 0.50 -0.75 4.34 3.17 1x5xA3 ALA 65 HB3 -0.34 0.00 -0.10 -0.04 1.41 0.93 1x5xA3 TYR 66 H -0.42 0.50 0.22 -0.55 8.29 8.04 1x5xA3 TYR 66 HA -0.28 0.12 0.66 -0.75 4.56 4.31 1x5xA3 TYR 66 HB2 -0.53 0.05 -0.27 -0.04 3.06 2.27 1x5xA3 TYR 66 HB3 0.06 -0.01 -0.08 -0.04 2.98 2.91 1x5xA3 TYR 66 HD2 -0.14 0.01 -0.11 -0.04 7.15 6.86 1x5xA3 TYR 66 HE2 0.20 -0.00 -0.09 -0.04 6.85 6.91 1x5xA3 THR 67 H -1.01 0.20 0.08 -0.55 8.28 7.00 1x5xA3 THR 67 HA -0.18 0.20 1.02 -0.75 4.39 4.68 1x5xA3 THR 67 HB -0.36 -0.01 0.10 -0.04 4.32 4.02 1x5xA3 THR 67 HG23 -0.21 0.01 -0.17 -0.04 1.22 0.80 1x5xA3 VAL 68 H -0.02 0.56 0.20 -0.55 8.24 8.42 1x5xA3 VAL 68 HA 0.16 0.07 0.46 -0.75 4.13 4.07 1x5xA3 VAL 68 HB 0.05 -0.12 0.05 -0.04 2.12 2.07 1x5xA3 VAL 68 HG13 0.22 0.06 -0.08 -0.04 0.97 1.13 1x5xA3 VAL 68 HG23 0.07 0.04 -0.02 -0.04 0.95 1.00 1x5xA3 LYS 69 H 0.13 0.24 0.19 -0.55 8.42 8.42 1x5xA3 LYS 69 HA 0.16 0.24 0.89 -0.75 4.32 4.85 1x5xA3 LYS 69 HB2 0.06 0.02 0.03 -0.04 1.87 1.93 1x5xA3 LYS 69 HB3 0.07 -0.08 0.14 -0.04 1.79 1.89 1x5xA3 LYS 69 HG2 0.00 -0.06 -0.05 -0.04 1.46 1.32 1x5xA3 LYS 69 HG3 0.03 0.16 -0.66 -0.04 1.46 0.94 1x5xA3 LYS 69 HD2 -0.10 0.14 -0.03 -0.04 1.69 1.66 1x5xA3 LYS 69 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 1x5xA3 LYS 69 HE2 -0.14 -0.05 -0.05 -0.04 2.99 2.70 1x5xA3 LYS 69 HE3 -0.21 -0.01 -0.09 -0.04 2.99 2.64 1x5xA3 ASN 70 H 0.10 0.14 0.18 -0.55 8.53 8.41 1x5xA3 ASN 70 HA 0.07 -0.00 0.39 -0.75 4.76 4.47 1x5xA3 ASN 70 HB2 0.06 -0.07 -0.10 -0.04 2.88 2.73 1x5xA3 ASN 70 HB3 0.06 0.24 0.26 -0.04 2.79 3.31 1x5xA3 ASN 70 HD21 0.05 -0.02 0.00 -0.04 7.03 7.02 1x5xA3 ASN 70 HD22 0.04 -0.02 0.00 -0.04 7.74 7.72 1x5xA3 LEU 71 H 0.08 0.10 0.04 -0.55 8.37 8.05 1x5xA3 LEU 71 HA 0.05 0.25 0.74 -0.75 4.35 4.64 1x5xA3 LEU 71 HB2 0.08 -0.13 -0.40 -0.04 1.64 1.15 1x5xA3 LEU 71 HB3 0.17 0.00 -0.11 -0.04 1.64 1.66 1x5xA3 LEU 71 HG 0.08 -0.07 -0.99 -0.04 1.64 0.62 1x5xA3 LEU 71 HD13 0.11 -0.05 -0.54 -0.04 0.93 0.40 1x5xA3 LEU 71 HD23 -0.15 0.08 -0.30 -0.04 0.89 0.48 1x5xA3 ARG 72 H 0.28 0.19 0.05 -0.55 8.46 8.42 1x5xA3 ARG 72 HA 0.07 0.15 1.01 -0.75 4.34 4.82 1x5xA3 ARG 72 HB2 0.15 -0.04 0.00 -0.04 1.90 1.97 1x5xA3 ARG 72 HB3 0.05 0.17 -0.09 -0.04 1.80 1.89 1x5xA3 ARG 72 HG2 0.05 -0.00 0.01 -0.04 1.67 1.68 1x5xA3 ARG 72 HG3 0.08 0.07 -0.16 -0.04 1.67 1.62 1x5xA3 ARG 72 HD2 0.13 -0.00 -0.13 -0.04 3.22 3.18 1x5xA3 ARG 72 HD3 0.08 0.01 -0.04 -0.04 3.22 3.23 1x5xA3 ARG 73 H 0.03 0.02 0.11 -0.55 8.46 8.07 1x5xA3 ARG 73 HA -0.01 0.30 0.51 -0.75 4.34 4.39 1x5xA3 ARG 73 HB2 -0.01 -0.18 0.14 -0.04 1.90 1.81 1x5xA3 ARG 73 HB3 0.00 -0.04 0.07 -0.04 1.80 1.79 1x5xA3 ARG 73 HG2 0.01 0.04 0.07 -0.04 1.67 1.75 1x5xA3 ARG 73 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 1x5xA3 ARG 73 HD2 0.01 0.01 0.05 -0.04 3.22 3.25 1x5xA3 ARG 73 HD3 0.02 -0.01 0.09 -0.04 3.22 3.28 1x5xA3 SER 74 H -0.03 0.57 -0.20 -0.55 8.46 8.25 1x5xA3 SER 74 HA -0.02 0.14 0.13 -0.75 4.49 3.99 1x5xA3 SER 74 HB2 -0.02 -0.15 -0.21 -0.04 3.95 3.53 1x5xA3 SER 74 HB3 -0.02 0.04 0.18 -0.04 3.93 4.09 1x5xA3 THR 75 H -0.01 0.10 0.07 -0.55 8.28 7.89 1x5xA3 THR 75 HA -0.10 0.11 0.64 -0.75 4.39 4.28 1x5xA3 THR 75 HB 0.00 0.06 -0.16 -0.04 4.32 4.18 1x5xA3 THR 75 HG23 -0.39 0.03 0.07 -0.04 1.22 0.88 1x5xA3 LYS 76 H -0.28 0.18 0.21 -0.55 8.42 7.98 1x5xA3 LYS 76 HA -0.01 0.36 1.22 -0.75 4.32 5.13 1x5xA3 LYS 76 HB2 -0.04 0.07 0.12 -0.04 1.87 1.98 1x5xA3 LYS 76 HB3 -0.06 -0.05 -0.04 -0.04 1.79 1.60 1x5xA3 LYS 76 HG2 -0.20 0.01 -0.12 -0.04 1.46 1.10 1x5xA3 LYS 76 HG3 -0.09 -0.00 -0.05 -0.04 1.46 1.28 1x5xA3 LYS 76 HD2 -0.09 0.01 0.00 -0.04 1.69 1.57 1x5xA3 LYS 76 HD3 -0.10 -0.03 0.02 -0.04 1.68 1.53 1x5xA3 LYS 76 HE2 -0.27 -0.00 0.15 -0.04 2.99 2.83 1x5xA3 LYS 76 HE3 -0.14 0.00 0.05 -0.04 2.99 2.87 1x5xA3 TYR 77 H 0.12 0.46 0.32 -0.55 8.29 8.64 1x5xA3 TYR 77 HA -0.13 0.13 0.72 -0.75 4.56 4.52 1x5xA3 TYR 77 HB2 0.19 -0.05 -0.14 -0.04 3.06 3.03 1x5xA3 TYR 77 HB3 -0.50 0.06 -0.13 -0.04 2.98 2.37 1x5xA3 TYR 77 HD2 -0.02 0.01 -0.16 -0.04 7.15 6.94 1x5xA3 TYR 77 HE2 0.00 -0.11 -0.07 -0.04 6.85 6.63 1x5xA3 LYS 78 H -0.13 0.29 0.25 -0.55 8.42 8.27 1x5xA3 LYS 78 HA -0.02 0.34 1.12 -0.75 4.32 5.01 1x5xA3 LYS 78 HB2 -0.05 -0.02 0.19 -0.04 1.87 1.96 1x5xA3 LYS 78 HB3 0.13 0.03 0.02 -0.04 1.79 1.93 1x5xA3 LYS 78 HG2 -0.02 0.07 -0.08 -0.04 1.46 1.38 1x5xA3 LYS 78 HG3 -0.05 -0.11 -0.14 -0.04 1.46 1.12 1x5xA3 LYS 78 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.54 1x5xA3 LYS 78 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1x5xA3 LYS 78 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 1x5xA3 LYS 78 HE3 0.04 0.06 -0.10 -0.04 2.99 2.95 1x5xA3 PHE 79 H 0.16 0.62 0.34 -0.55 8.34 8.90 1x5xA3 PHE 79 HA 0.23 0.29 1.03 -0.75 4.62 5.41 1x5xA3 PHE 79 HB2 0.17 -0.00 0.00 -0.04 3.15 3.28 1x5xA3 PHE 79 HB3 0.16 -0.02 -0.03 -0.04 3.06 3.12 1x5xA3 PHE 79 HD2 0.21 0.16 -0.12 -0.04 7.28 7.50 1x5xA3 PHE 79 HE2 0.16 -0.01 -0.19 -0.04 7.38 7.29 1x5xA3 PHE 79 HZ -0.06 -0.01 -0.19 -0.04 7.32 7.01 1x5xA3 LYS 80 H 0.19 0.45 0.19 -0.55 8.42 8.70 1x5xA3 LYS 80 HA 0.02 0.17 0.76 -0.75 4.32 4.51 1x5xA3 LYS 80 HB2 -0.15 0.22 -0.09 -0.04 1.87 1.82 1x5xA3 LYS 80 HB3 -0.21 -0.04 -0.30 -0.04 1.79 1.21 1x5xA3 LYS 80 HG2 -0.35 -0.08 -0.07 -0.04 1.46 0.92 1x5xA3 LYS 80 HG3 -0.19 -0.01 -0.26 -0.04 1.46 0.96 1x5xA3 LYS 80 HD2 -0.36 -0.01 -0.10 -0.04 1.69 1.18 1x5xA3 LYS 80 HD3 -0.39 0.13 -0.11 -0.04 1.68 1.28 1x5xA3 LYS 80 HE2 -2.40 -0.01 -0.15 -0.04 2.99 0.38 1x5xA3 LYS 80 HE3 -1.64 -0.05 -0.11 -0.04 2.99 1.15 1x5xA3 VAL 81 H -0.04 0.21 0.09 -0.55 8.24 7.96 1x5xA3 VAL 81 HA -0.31 0.10 0.68 -0.75 4.13 3.84 1x5xA3 VAL 81 HB -0.10 -0.01 0.02 -0.04 2.12 1.99 1x5xA3 VAL 81 HG13 0.02 0.08 -0.17 -0.04 0.97 0.85 1x5xA3 VAL 81 HG23 -0.89 -0.00 -0.16 -0.04 0.95 -0.15 1x5xA3 ILE 82 H -0.18 0.35 0.14 -0.55 8.25 8.01 1x5xA3 ILE 82 HA -0.05 0.20 0.96 -0.75 4.18 4.54 1x5xA3 ILE 82 HB -0.08 0.17 0.19 -0.04 1.89 2.13 1x5xA3 ILE 82 HG12 -0.07 0.08 -0.12 -0.04 1.49 1.34 1x5xA3 ILE 82 HG13 -0.10 -0.05 -0.39 -0.04 1.21 0.63 1x5xA3 ILE 82 HG23 -0.02 -0.00 -0.21 -0.04 0.93 0.65 1x5xA3 ILE 82 HD13 -0.11 -0.00 -0.08 -0.04 0.88 0.65 1x5xA3 ALA 83 H -0.00 0.30 0.08 -0.55 8.40 8.24 1x5xA3 ALA 83 HA -0.15 0.17 0.91 -0.75 4.34 4.51 1x5xA3 ALA 83 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 1x5xA3 TYR 84 H -0.06 0.61 0.44 -0.55 8.29 8.73 1x5xA3 TYR 84 HA -0.08 0.07 1.10 -0.75 4.56 4.89 1x5xA3 TYR 84 HB2 -0.06 0.01 0.16 -0.04 3.06 3.13 1x5xA3 TYR 84 HB3 -0.08 -0.05 -0.09 -0.04 2.98 2.72 1x5xA3 TYR 84 HD2 -0.07 0.22 -0.12 -0.04 7.15 7.13 1x5xA3 TYR 84 HE2 -0.06 -0.03 -0.28 -0.04 6.85 6.44 1x5xA3 ASN 85 H 0.02 0.95 0.47 -0.55 8.53 9.42 1x5xA3 ASN 85 HA -0.49 0.21 1.09 -0.75 4.76 4.82 1x5xA3 ASN 85 HB2 -0.09 0.05 0.03 -0.04 2.88 2.83 1x5xA3 ASN 85 HB3 -0.08 -0.26 0.03 -0.04 2.79 2.44 1x5xA3 ASN 85 HD21 -0.10 -0.14 0.11 -0.04 7.03 6.85 1x5xA3 ASN 85 HD22 -0.10 0.07 -0.01 -0.04 7.74 7.66 1x5xA3 SER 86 H -0.16 0.19 0.17 -0.55 8.46 8.11 1x5xA3 SER 86 HA 0.09 0.10 0.31 -0.75 4.49 4.23 1x5xA3 SER 86 HB2 -0.04 -0.04 0.13 -0.04 3.95 3.95 1x5xA3 SER 86 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 1x5xA3 GLU 87 H -0.02 -0.12 -0.61 -0.55 8.60 7.30 1x5xA3 GLU 87 HA 0.02 0.13 0.58 -0.75 4.29 4.26 1x5xA3 GLU 87 HB2 -0.01 -0.10 0.00 -0.04 2.09 1.94 1x5xA3 GLU 87 HB3 0.00 0.06 -0.10 -0.04 1.99 1.92 1x5xA3 GLU 87 HG2 -0.00 0.01 -0.06 -0.04 2.34 2.25 1x5xA3 GLU 87 HG3 -0.01 -0.04 -0.04 -0.04 2.34 2.22 1x5xA3 GLY 88 H 0.05 0.02 0.01 -0.55 8.43 7.97 1x5xA3 GLY 88 HA2 0.07 0.12 0.41 -0.51 4.01 4.09 1x5xA3 GLY 88 HA3 0.04 0.04 0.39 -0.51 4.01 3.97 1x5xA3 LYS 89 H 0.03 0.26 0.23 -0.55 8.42 8.39 1x5xA3 LYS 89 HA 0.12 0.04 1.06 -0.75 4.32 4.79 1x5xA3 LYS 89 HB2 0.03 0.04 0.02 -0.04 1.87 1.93 1x5xA3 LYS 89 HB3 0.01 -0.02 -0.13 -0.04 1.79 1.61 1x5xA3 LYS 89 HG2 -0.03 -0.05 -0.01 -0.04 1.46 1.33 1x5xA3 LYS 89 HG3 -0.00 0.02 -0.09 -0.04 1.46 1.34 1x5xA3 LYS 89 HD2 -0.02 0.21 -0.10 -0.04 1.69 1.73 1x5xA3 LYS 89 HD3 -0.04 -0.04 -0.07 -0.04 1.68 1.48 1x5xA3 LYS 89 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1x5xA3 LYS 89 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.82 1x5xA3 SER 90 H 0.02 0.35 0.19 -0.55 8.46 8.47 1x5xA3 SER 90 HA -0.00 0.16 0.91 -0.75 4.49 4.81 1x5xA3 SER 90 HB2 -0.01 0.13 0.17 -0.04 3.95 4.21 1x5xA3 SER 90 HB3 -0.01 0.04 0.14 -0.04 3.93 4.06 1x5xA3 ASN 91 H -0.01 0.09 0.13 -0.55 8.53 8.20 1x5xA3 ASN 91 HA -0.03 0.10 0.51 -0.75 4.76 4.59 1x5xA3 ASN 91 HB2 -0.02 0.09 0.08 -0.04 2.88 2.99 1x5xA3 ASN 91 HB3 -0.01 -0.05 0.11 -0.04 2.79 2.79 1x5xA3 ASN 91 HD21 -0.01 -0.01 0.07 -0.04 7.03 7.05 1x5xA3 ASN 91 HD22 -0.00 -0.05 0.03 -0.04 7.74 7.68 1x5xA3 PRO 92 HA -0.06 0.10 0.54 -0.51 4.44 4.51 1x5xA3 PRO 92 HB2 -0.16 0.12 -0.05 -0.04 2.28 2.14 1x5xA3 PRO 92 HB3 -0.14 -0.01 0.00 -0.04 2.02 1.84 1x5xA3 PRO 92 HG2 -0.11 0.01 0.02 -0.04 2.03 1.91 1x5xA3 PRO 92 HG3 -0.11 0.01 0.04 -0.04 2.03 1.93 1x5xA3 PRO 92 HD2 -0.05 0.05 0.20 -0.04 3.68 3.84 1x5xA3 PRO 92 HD3 -0.05 0.15 0.23 -0.04 3.65 3.94 1x5xA3 SER 93 H -0.06 0.31 0.15 -0.55 8.46 8.31 1x5xA3 SER 93 HA -0.02 0.15 0.70 -0.75 4.49 4.56 1x5xA3 SER 93 HB2 0.01 0.07 0.04 -0.04 3.95 4.03 1x5xA3 SER 93 HB3 -0.01 -0.13 -0.00 -0.04 3.93 3.75 1x5xA3 GLU 94 H -0.00 0.10 0.15 -0.55 8.60 8.30 1x5xA3 GLU 94 HA -0.03 0.02 0.38 -0.75 4.29 3.91 1x5xA3 GLU 94 HB2 0.01 -0.07 0.18 -0.04 2.09 2.17 1x5xA3 GLU 94 HB3 -0.00 0.08 -0.05 -0.04 1.99 1.97 1x5xA3 GLU 94 HG2 -0.01 0.02 0.07 -0.04 2.34 2.37 1x5xA3 GLU 94 HG3 0.00 -0.01 0.08 -0.04 2.34 2.37 1x5xA3 VAL 95 H -0.04 0.06 0.19 -0.55 8.24 7.90 1x5xA3 VAL 95 HA -0.03 0.16 0.60 -0.75 4.13 4.11 1x5xA3 VAL 95 HB -0.01 -0.06 0.14 -0.04 2.12 2.15 1x5xA3 VAL 95 HG13 0.12 0.00 -0.17 -0.04 0.97 0.88 1x5xA3 VAL 95 HG23 -0.17 -0.01 -0.02 -0.04 0.95 0.72 1x5xA3 VAL 96 H 0.01 0.66 0.47 -0.55 8.24 8.83 1x5xA3 VAL 96 HA -0.12 0.12 0.87 -0.75 4.13 4.24 1x5xA3 VAL 96 HB -0.43 -0.02 0.11 -0.04 2.12 1.74 1x5xA3 VAL 96 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 1x5xA3 VAL 96 HG23 0.02 -0.02 0.07 -0.04 0.95 0.98 1x5xA3 GLU 97 H -0.40 0.22 0.23 -0.55 8.60 8.10 1x5xA3 GLU 97 HA -0.14 0.31 1.10 -0.75 4.29 4.80 1x5xA3 GLU 97 HB2 -0.09 -0.02 -0.11 -0.04 2.09 1.84 1x5xA3 GLU 97 HB3 -0.08 -0.02 -0.01 -0.04 1.99 1.83 1x5xA3 GLU 97 HG2 -0.03 0.13 -0.04 -0.04 2.34 2.35 1x5xA3 GLU 97 HG3 -0.04 -0.03 -0.09 -0.04 2.34 2.13 1x5xA3 PHE 98 H 0.12 0.43 0.34 -0.55 8.34 8.68 1x5xA3 PHE 98 HA 0.07 0.16 0.79 -0.75 4.62 4.88 1x5xA3 PHE 98 HB2 0.23 0.00 -0.06 -0.04 3.15 3.29 1x5xA3 PHE 98 HB3 0.10 0.02 0.06 -0.04 3.06 3.19 1x5xA3 PHE 98 HD2 0.15 -0.01 -0.02 -0.04 7.28 7.35 1x5xA3 PHE 98 HE2 0.09 0.04 -0.11 -0.04 7.38 7.36 1x5xA3 PHE 98 HZ 0.08 0.04 -0.05 -0.04 7.32 7.35 1x5xA3 THR 99 H 0.21 0.23 0.21 -0.55 8.28 8.38 1x5xA3 THR 99 HA 0.09 0.34 1.10 -0.75 4.39 5.17 1x5xA3 THR 99 HB 0.06 -0.05 0.04 -0.04 4.32 4.33 1x5xA3 THR 99 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 1x5xA3 THR 100 H 0.03 0.54 0.35 -0.55 8.28 8.65 1x5xA3 THR 100 HA -0.08 0.15 0.74 -0.75 4.39 4.44 1x5xA3 THR 100 HB -0.08 0.10 0.27 -0.04 4.32 4.58 1x5xA3 THR 100 HG23 0.13 -0.01 -0.16 -0.04 1.22 1.15 1x5xA3 CYS 101 H -0.17 0.29 -0.05 -0.55 8.50 8.02 1x5xA3 CYS 101 HA -0.06 0.21 0.78 -0.75 4.58 4.75 1x5xA3 CYS 101 HB2 -0.18 -0.11 -0.08 -0.04 2.97 2.55 1x5xA3 CYS 101 HB3 -0.08 0.09 0.08 -0.04 2.97 3.02 1x5xA3 PRO 102 HA -0.02 0.06 0.54 -0.51 4.44 4.50 1x5xA3 PRO 102 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.24 1x5xA3 PRO 102 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 1x5xA3 PRO 102 HG2 -0.02 0.02 0.04 -0.04 2.03 2.03 1x5xA3 PRO 102 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 1x5xA3 PRO 102 HD2 -0.04 0.09 0.22 -0.04 3.68 3.90 1x5xA3 PRO 102 HD3 -0.03 0.19 0.25 -0.04 3.65 4.02 1x5xA3 ASP 103 H -0.01 0.22 0.16 -0.55 8.40 8.22 1x5xA3 ASP 103 HA -0.00 0.14 0.96 -0.75 4.63 4.97 1x5xA3 ASP 103 HB2 0.01 0.01 0.00 -0.04 2.71 2.68 1x5xA3 ASP 103 HB3 0.00 0.01 0.15 -0.04 2.70 2.83 1x5xA3 SER 104 H 0.01 0.04 0.11 -0.55 8.46 8.07 1x5xA3 SER 104 HA 0.01 0.23 0.94 -0.75 4.49 4.92 1x5xA3 SER 104 HB2 0.00 -0.03 0.04 -0.04 3.95 3.93 1x5xA3 SER 104 HB3 0.01 0.04 -0.05 -0.04 3.93 3.88 1x5xA3 GLY 105 H 0.01 0.15 0.20 -0.55 8.43 8.25 1x5xA3 GLY 105 HA2 0.02 0.06 0.31 -0.51 4.01 3.89 1x5xA3 GLY 105 HA3 0.01 0.19 0.48 -0.51 4.01 4.19 1x5xA3 PRO 106 HA 0.02 0.00 0.54 -0.51 4.44 4.50 1x5xA3 PRO 106 HB2 0.02 0.05 0.03 -0.04 2.28 2.34 1x5xA3 PRO 106 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 1x5xA3 PRO 106 HG2 0.01 0.07 0.12 -0.04 2.03 2.19 1x5xA3 PRO 106 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1x5xA3 PRO 106 HD2 0.01 0.16 0.17 -0.04 3.68 3.99 1x5xA3 PRO 106 HD3 0.02 0.10 0.18 -0.04 3.65 3.91 1x5xA3 SER 107 H 0.02 0.09 0.19 -0.55 8.46 8.22 1x5xA3 SER 107 HA 0.01 0.25 0.95 -0.75 4.49 4.95 1x5xA3 SER 107 HB2 0.01 0.06 0.03 -0.04 3.95 4.01 1x5xA3 SER 107 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 1x5xA3 SER 108 H 0.02 0.13 0.08 -0.55 8.46 8.14 1x5xA3 SER 108 HA 0.01 0.17 0.87 -0.75 4.49 4.79 1x5xA3 SER 108 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 1x5xA3 SER 108 HB3 0.01 0.07 -0.06 -0.04 3.93 3.90 1x5xA3 GLY 109 H 0.01 0.17 -0.07 -0.55 8.43 8.00 1x5xA3 GLY 109 HA2 0.03 0.24 0.69 -0.51 4.01 4.47 1x5xA3 GLY 109 HA3 0.02 0.05 0.14 -0.51 4.01 3.71