============================================================================= 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 -1.958 -13.073 -8.295 -99.200 -91.000 TRP6 23 1.020 -4.122 -12.188 -8.507 -99.200 -91.000 TRP 28 1.040 -4.827 3.282 -2.914 -99.200 -91.000 TRP6 28 1.020 -3.450 1.411 -3.252 -99.200 -91.000 TYR 42 0.840 -3.998 7.749 -2.498 -99.200 -91.000 TYR 53 0.840 10.742 -5.597 15.956 -99.200 -91.000 PHE 55 1.000 0.231 -2.875 9.493 -99.200 -91.000 TYR 59 0.840 1.623 1.750 -5.184 -99.200 -91.000 TYR 66 0.840 1.656 -2.842 -5.324 -99.200 -91.000 TYR 77 0.840 0.421 -12.654 3.796 -99.200 -91.000 PHE 79 1.000 -1.901 -6.685 2.208 -99.200 -91.000 TYR 84 0.840 4.193 9.982 -0.279 -99.200 -91.000 PHE 98 1.000 -8.670 -7.225 1.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5xA1 GLY 1 HA2 -0.00 -0.02 0.11 -0.51 4.01 3.59 1x5xA1 GLY 1 HA3 -0.00 -0.16 0.19 -0.51 4.01 3.53 1x5xA1 SER 2 H -0.00 -0.03 0.03 -0.55 8.46 7.92 1x5xA1 SER 2 HA -0.00 -0.09 0.36 -0.75 4.49 4.00 1x5xA1 SER 2 HB2 -0.00 0.09 -0.47 -0.04 3.95 3.53 1x5xA1 SER 2 HB3 -0.00 0.14 0.06 -0.04 3.93 4.08 1x5xA1 SER 3 H -0.00 0.00 0.12 -0.55 8.46 8.04 1x5xA1 SER 3 HA -0.00 -0.00 0.32 -0.75 4.49 4.06 1x5xA1 SER 3 HB2 -0.00 0.03 0.05 -0.04 3.95 3.98 1x5xA1 SER 3 HB3 -0.00 -0.04 0.13 -0.04 3.93 3.98 1x5xA1 GLY 4 H -0.00 0.19 0.19 -0.55 8.43 8.27 1x5xA1 GLY 4 HA2 -0.00 0.01 0.34 -0.51 4.01 3.86 1x5xA1 GLY 4 HA3 -0.00 0.19 0.38 -0.51 4.01 4.06 1x5xA1 SER 5 H 0.00 0.18 0.11 -0.55 8.46 8.20 1x5xA1 SER 5 HA -0.00 0.04 0.64 -0.75 4.49 4.42 1x5xA1 SER 5 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 1x5xA1 SER 5 HB3 0.00 0.02 0.10 -0.04 3.93 4.01 1x5xA1 SER 6 H -0.00 0.09 0.20 -0.55 8.46 8.19 1x5xA1 SER 6 HA -0.00 0.10 0.46 -0.75 4.49 4.29 1x5xA1 SER 6 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.01 1x5xA1 SER 6 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 1x5xA1 GLY 7 H -0.00 0.09 0.03 -0.55 8.43 8.00 1x5xA1 GLY 7 HA2 -0.02 0.12 0.68 -0.51 4.01 4.29 1x5xA1 GLY 7 HA3 -0.01 0.06 0.17 -0.51 4.01 3.73 1x5xA1 PRO 8 HA -0.02 0.03 0.56 -0.51 4.44 4.50 1x5xA1 PRO 8 HB2 -0.04 0.12 -0.02 -0.04 2.28 2.30 1x5xA1 PRO 8 HB3 -0.07 -0.02 0.05 -0.04 2.02 1.95 1x5xA1 PRO 8 HG2 -0.09 0.10 -0.29 -0.04 2.03 1.71 1x5xA1 PRO 8 HG3 -0.15 0.03 -0.17 -0.04 2.03 1.70 1x5xA1 PRO 8 HD2 -0.02 0.12 0.06 -0.04 3.68 3.80 1x5xA1 PRO 8 HD3 -0.06 0.04 0.04 -0.04 3.65 3.63 1x5xA1 SER 9 H 0.01 0.09 0.12 -0.55 8.46 8.13 1x5xA1 SER 9 HA 0.01 0.04 0.29 -0.75 4.49 4.07 1x5xA1 SER 9 HB2 0.03 0.02 -0.03 -0.04 3.95 3.93 1x5xA1 SER 9 HB3 0.02 -0.07 0.16 -0.04 3.93 4.00 1x5xA1 MET 10 H 0.02 0.04 0.13 -0.55 8.47 8.11 1x5xA1 MET 10 HA 0.02 0.25 0.52 -0.75 4.52 4.56 1x5xA1 MET 10 HB2 0.01 -0.05 0.14 -0.04 2.15 2.21 1x5xA1 MET 10 HB3 0.02 -0.09 0.16 -0.04 2.03 2.08 1x5xA1 MET 10 HG2 0.02 0.18 -0.08 -0.04 2.63 2.71 1x5xA1 MET 10 HG3 0.00 0.16 -0.03 -0.04 2.56 2.66 1x5xA1 MET 10 HE3 0.00 -0.02 0.07 -0.04 2.10 2.11 1x5xA1 PRO 11 HA 0.11 0.03 0.39 -0.51 4.44 4.46 1x5xA1 PRO 11 HB2 0.15 0.08 -0.06 -0.04 2.28 2.41 1x5xA1 PRO 11 HB3 0.27 0.02 0.03 -0.04 2.02 2.29 1x5xA1 PRO 11 HG2 0.06 0.07 -0.10 -0.04 2.03 2.02 1x5xA1 PRO 11 HG3 0.11 -0.06 0.04 -0.04 2.03 2.08 1x5xA1 PRO 11 HD2 0.03 0.09 0.13 -0.04 3.68 3.88 1x5xA1 PRO 11 HD3 0.04 0.45 0.35 -0.04 3.65 4.45 1x5xA1 ALA 12 H 0.11 0.19 0.05 -0.55 8.40 8.21 1x5xA1 ALA 12 HA 0.06 0.06 0.64 -0.75 4.34 4.35 1x5xA1 ALA 12 HB3 0.08 -0.01 0.08 -0.04 1.41 1.51 1x5xA1 SER 13 H 0.06 0.05 0.18 -0.55 8.46 8.20 1x5xA1 SER 13 HA 0.07 0.04 0.37 -0.75 4.49 4.22 1x5xA1 SER 13 HB2 0.09 0.04 -0.09 -0.04 3.95 3.94 1x5xA1 SER 13 HB3 0.05 0.16 0.08 -0.04 3.93 4.18 1x5xA1 PRO 14 HA 0.31 0.18 0.55 -0.51 4.44 4.96 1x5xA1 PRO 14 HB2 0.36 0.06 -0.10 -0.04 2.28 2.56 1x5xA1 PRO 14 HB3 0.42 -0.04 -0.08 -0.04 2.02 2.28 1x5xA1 PRO 14 HG2 0.24 0.10 -0.12 -0.04 2.03 2.22 1x5xA1 PRO 14 HG3 0.07 -0.08 -0.11 -0.04 2.03 1.87 1x5xA1 PRO 14 HD2 0.12 0.20 0.25 -0.04 3.68 4.21 1x5xA1 PRO 14 HD3 0.07 -0.06 0.27 -0.04 3.65 3.88 1x5xA1 VAL 15 H 0.18 0.94 0.41 -0.55 8.24 9.23 1x5xA1 VAL 15 HA 0.33 0.17 0.64 -0.75 4.13 4.52 1x5xA1 VAL 15 HB 0.09 -0.06 0.13 -0.04 2.12 2.23 1x5xA1 VAL 15 HG13 0.09 0.04 0.01 -0.04 0.97 1.07 1x5xA1 VAL 15 HG23 -0.00 -0.07 -0.05 -0.04 0.95 0.78 1x5xA1 LEU 16 H -0.04 0.19 0.02 -0.55 8.37 8.00 1x5xA1 LEU 16 HA -0.39 0.24 0.87 -0.75 4.35 4.31 1x5xA1 LEU 16 HB2 -2.66 0.07 -0.18 -0.04 1.64 -1.18 1x5xA1 LEU 16 HB3 -0.90 -0.01 0.06 -0.04 1.64 0.75 1x5xA1 LEU 16 HG -0.32 -0.02 -0.39 -0.04 1.64 0.87 1x5xA1 LEU 16 HD13 -0.41 0.00 -0.21 -0.04 0.93 0.26 1x5xA1 LEU 16 HD23 -0.15 0.00 0.01 -0.04 0.89 0.71 1x5xA1 THR 17 H -0.12 0.26 0.03 -0.55 8.28 7.91 1x5xA1 THR 17 HA -0.05 0.02 0.42 -0.75 4.39 4.02 1x5xA1 THR 17 HB -0.05 -0.02 0.02 -0.04 4.32 4.23 1x5xA1 THR 17 HG23 -0.09 -0.00 -0.11 -0.04 1.22 0.97 1x5xA1 LYS 18 H -0.01 0.28 0.09 -0.55 8.42 8.23 1x5xA1 LYS 18 HA 0.01 0.22 0.87 -0.75 4.32 4.67 1x5xA1 LYS 18 HB2 0.11 -0.05 -0.08 -0.04 1.87 1.81 1x5xA1 LYS 18 HB3 0.43 -0.05 -0.08 -0.04 1.79 2.05 1x5xA1 LYS 18 HG2 0.09 0.02 0.08 -0.04 1.46 1.61 1x5xA1 LYS 18 HG3 0.06 0.06 -0.02 -0.04 1.46 1.52 1x5xA1 LYS 18 HD2 0.29 -0.05 -0.07 -0.04 1.69 1.82 1x5xA1 LYS 18 HD3 0.21 0.01 -0.04 -0.04 1.68 1.81 1x5xA1 LYS 18 HE2 0.04 0.02 -0.04 -0.04 2.99 2.96 1x5xA1 LYS 18 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 1x5xA1 ALA 19 H -0.09 0.23 0.11 -0.55 8.40 8.10 1x5xA1 ALA 19 HA -0.28 0.06 1.03 -0.75 4.34 4.40 1x5xA1 ALA 19 HB3 -0.14 0.06 0.14 -0.04 1.41 1.43 1x5xA1 GLY 20 H -1.09 0.35 0.21 -0.55 8.43 7.36 1x5xA1 GLY 20 HA2 -1.06 0.15 0.68 -0.51 4.01 3.27 1x5xA1 GLY 20 HA3 -3.36 -0.05 0.33 -0.51 4.01 0.41 1x5xA1 ILE 21 H -0.66 0.07 0.16 -0.55 8.25 7.27 1x5xA1 ILE 21 HA -0.20 0.16 0.84 -0.75 4.18 4.22 1x5xA1 ILE 21 HB -0.08 -0.08 0.11 -0.04 1.89 1.80 1x5xA1 ILE 21 HG12 -0.08 0.16 -0.29 -0.04 1.49 1.23 1x5xA1 ILE 21 HG13 -0.17 -0.16 -0.09 -0.04 1.21 0.75 1x5xA1 ILE 21 HG23 -0.03 0.02 -0.21 -0.04 0.93 0.67 1x5xA1 ILE 21 HD13 -0.01 0.04 0.05 -0.04 0.88 0.92 1x5xA1 THR 22 H -0.18 0.03 0.02 -0.55 8.28 7.60 1x5xA1 THR 22 HA 0.04 0.22 0.59 -0.75 4.39 4.50 1x5xA1 THR 22 HB 0.10 0.00 0.12 -0.04 4.32 4.50 1x5xA1 THR 22 HG23 0.05 0.02 -0.20 -0.04 1.22 1.04 1x5xA1 TRP 23 H -0.34 0.26 -0.43 -0.55 7.97 6.92 1x5xA1 TRP 23 HA -0.00 0.21 0.21 -0.75 4.62 4.28 1x5xA1 TRP 23 HB2 -0.07 0.14 0.00 -0.04 3.23 3.27 1x5xA1 TRP 23 HB3 -0.03 0.12 -0.02 -0.04 3.23 3.25 1x5xA1 TRP 23 HD1 -0.01 0.03 -0.21 -0.04 7.22 6.99 1x5xA1 TRP 23 HE1 -0.02 0.05 -0.01 -0.04 10.20 10.18 1x5xA1 TRP 23 HE3 -0.08 0.06 -0.50 -0.04 7.59 7.03 1x5xA1 TRP 23 HZ2 -0.03 0.04 -0.06 -0.04 7.44 7.35 1x5xA1 TRP 23 HZ3 -0.08 0.10 -0.20 -0.04 7.13 6.91 1x5xA1 TRP 23 HH2 -0.05 0.03 -0.21 -0.04 7.19 6.92 1x5xA1 LEU 24 H 0.21 0.40 0.02 -0.55 8.37 8.46 1x5xA1 LEU 24 HA -0.01 0.08 0.86 -0.75 4.35 4.53 1x5xA1 LEU 24 HB2 -0.02 -0.04 -0.08 -0.04 1.64 1.45 1x5xA1 LEU 24 HB3 -0.11 0.05 -0.12 -0.04 1.64 1.42 1x5xA1 LEU 24 HG 0.02 -0.03 -0.64 -0.04 1.64 0.94 1x5xA1 LEU 24 HD13 0.37 0.01 -0.27 -0.04 0.93 0.99 1x5xA1 LEU 24 HD23 -0.11 0.03 0.02 -0.04 0.89 0.79 1x5xA1 SER 25 H 0.16 0.63 0.25 -0.55 8.46 8.95 1x5xA1 SER 25 HA -0.03 0.24 1.06 -0.75 4.49 5.00 1x5xA1 SER 25 HB2 0.22 0.10 0.26 -0.04 3.95 4.49 1x5xA1 SER 25 HB3 -0.02 -0.08 0.14 -0.04 3.93 3.93 1x5xA1 LEU 26 H -0.03 0.35 0.31 -0.55 8.37 8.45 1x5xA1 LEU 26 HA -0.09 0.29 0.86 -0.75 4.35 4.65 1x5xA1 LEU 26 HB2 0.32 -0.09 -0.01 -0.04 1.64 1.82 1x5xA1 LEU 26 HB3 0.22 0.09 0.01 -0.04 1.64 1.92 1x5xA1 LEU 26 HG -0.13 -0.01 -0.14 -0.04 1.64 1.32 1x5xA1 LEU 26 HD13 -0.29 -0.01 -0.13 -0.04 0.93 0.46 1x5xA1 LEU 26 HD23 -0.21 0.03 -0.30 -0.04 0.89 0.36 1x5xA1 GLN 27 H 0.07 0.41 0.12 -0.55 8.47 8.51 1x5xA1 GLN 27 HA -0.42 0.18 0.90 -0.75 4.36 4.27 1x5xA1 GLN 27 HB2 -0.10 -0.13 -0.15 -0.04 2.15 1.73 1x5xA1 GLN 27 HB3 -0.09 0.00 -0.01 -0.04 2.02 1.88 1x5xA1 GLN 27 HG2 -0.33 0.12 0.26 -0.04 2.40 2.41 1x5xA1 GLN 27 HG3 -0.17 -0.07 -0.03 -0.04 2.39 2.08 1x5xA1 GLN 27 HE21 -0.30 0.19 0.07 -0.04 6.97 6.89 1x5xA1 GLN 27 HE22 -0.17 -0.08 -0.04 -0.04 7.69 7.35 1x5xA1 TRP 28 H -0.76 0.43 0.13 -0.55 7.97 7.21 1x5xA1 TRP 28 HA -0.05 0.23 0.90 -0.75 4.62 4.95 1x5xA1 TRP 28 HB2 -0.10 0.17 0.02 -0.04 3.23 3.28 1x5xA1 TRP 28 HB3 -0.03 -0.07 -0.15 -0.04 3.23 2.93 1x5xA1 TRP 28 HD1 -0.97 0.08 -0.39 -0.04 7.22 5.90 1x5xA1 TRP 28 HE1 -0.35 0.11 -0.08 -0.04 10.20 9.84 1x5xA1 TRP 28 HE3 -0.03 -0.05 -0.32 -0.04 7.59 7.15 1x5xA1 TRP 28 HZ2 -0.01 0.11 -0.07 -0.04 7.44 7.43 1x5xA1 TRP 28 HZ3 -0.05 -0.01 -0.18 -0.04 7.13 6.86 1x5xA1 TRP 28 HH2 -0.56 -0.05 -0.22 -0.04 7.19 6.33 1x5xA1 SER 29 H 0.14 0.24 0.16 -0.55 8.46 8.46 1x5xA1 SER 29 HA -0.08 0.20 1.00 -0.75 4.49 4.85 1x5xA1 SER 29 HB2 0.03 0.08 0.10 -0.04 3.95 4.12 1x5xA1 SER 29 HB3 -0.02 0.01 0.02 -0.04 3.93 3.90 1x5xA1 LYS 30 H 0.06 0.07 0.14 -0.55 8.42 8.13 1x5xA1 LYS 30 HA 0.41 0.15 0.53 -0.75 4.32 4.65 1x5xA1 LYS 30 HB2 0.28 0.03 0.09 -0.04 1.87 2.22 1x5xA1 LYS 30 HB3 0.20 -0.08 0.09 -0.04 1.79 1.97 1x5xA1 LYS 30 HG2 0.09 -0.06 -0.16 -0.04 1.46 1.29 1x5xA1 LYS 30 HG3 0.10 0.20 -0.12 -0.04 1.46 1.60 1x5xA1 LYS 30 HD2 0.07 -0.05 0.04 -0.04 1.69 1.71 1x5xA1 LYS 30 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 1x5xA1 LYS 30 HE2 0.08 0.05 -0.01 -0.04 2.99 3.06 1x5xA1 LYS 30 HE3 0.12 -0.03 0.03 -0.04 2.99 3.07 1x5xA1 PRO 31 HA 0.09 0.09 0.42 -0.51 4.44 4.53 1x5xA1 PRO 31 HB2 0.05 0.11 -0.15 -0.04 2.28 2.25 1x5xA1 PRO 31 HB3 0.08 0.12 -0.35 -0.04 2.02 1.83 1x5xA1 PRO 31 HG2 0.06 -0.00 -0.08 -0.04 2.03 1.96 1x5xA1 PRO 31 HG3 0.08 0.17 -0.12 -0.04 2.03 2.12 1x5xA1 PRO 31 HD2 0.16 0.04 0.11 -0.04 3.68 3.94 1x5xA1 PRO 31 HD3 0.33 0.15 0.14 -0.04 3.65 4.23 1x5xA1 SER 32 H 0.05 0.13 0.07 -0.55 8.46 8.15 1x5xA1 SER 32 HA 0.04 0.06 0.48 -0.75 4.49 4.32 1x5xA1 SER 32 HB2 0.03 0.01 0.11 -0.04 3.95 4.05 1x5xA1 SER 32 HB3 0.02 0.02 -0.04 -0.04 3.93 3.90 1x5xA1 GLY 33 H 0.02 0.06 0.11 -0.55 8.43 8.08 1x5xA1 GLY 33 HA2 0.02 -0.03 0.36 -0.51 4.01 3.85 1x5xA1 GLY 33 HA3 0.02 0.02 0.32 -0.51 4.01 3.85 1x5xA1 THR 34 H 0.02 -0.03 -0.08 -0.55 8.28 7.65 1x5xA1 THR 34 HA 0.02 0.11 0.27 -0.75 4.39 4.04 1x5xA1 THR 34 HB 0.01 0.07 -0.09 -0.04 4.32 4.26 1x5xA1 THR 34 HG23 0.05 0.01 -0.08 -0.04 1.22 1.16 1x5xA1 PRO 35 HA -0.00 0.12 0.53 -0.51 4.44 4.58 1x5xA1 PRO 35 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 1x5xA1 PRO 35 HB3 -0.01 0.06 0.03 -0.04 2.02 2.06 1x5xA1 PRO 35 HG2 -0.03 0.06 0.06 -0.04 2.03 2.08 1x5xA1 PRO 35 HG3 -0.02 0.07 -0.09 -0.04 2.03 1.95 1x5xA1 PRO 35 HD2 -0.01 0.14 0.15 -0.04 3.68 3.91 1x5xA1 PRO 35 HD3 -0.00 0.10 0.17 -0.04 3.65 3.87 1x5xA1 SER 36 H -0.02 0.34 0.11 -0.55 8.46 8.36 1x5xA1 SER 36 HA -0.01 0.06 0.25 -0.75 4.49 4.04 1x5xA1 SER 36 HB2 -0.01 -0.12 0.13 -0.04 3.95 3.91 1x5xA1 SER 36 HB3 -0.01 0.21 -0.20 -0.04 3.93 3.90 1x5xA1 ASP 37 H -0.01 0.07 0.05 -0.55 8.40 7.96 1x5xA1 ASP 37 HA -0.01 -0.07 0.42 -0.75 4.63 4.21 1x5xA1 ASP 37 HB2 -0.03 -0.07 -0.43 -0.04 2.71 2.14 1x5xA1 ASP 37 HB3 -0.04 0.15 0.23 -0.04 2.70 2.99 1x5xA1 GLU 38 H -0.00 0.01 0.11 -0.55 8.60 8.17 1x5xA1 GLU 38 HA 0.01 0.03 0.31 -0.75 4.29 3.89 1x5xA1 GLU 38 HB2 0.01 -0.03 0.09 -0.04 2.09 2.13 1x5xA1 GLU 38 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 1x5xA1 GLU 38 HG2 0.00 -0.05 0.08 -0.04 2.34 2.32 1x5xA1 GLU 38 HG3 0.01 0.10 -0.23 -0.04 2.34 2.17 1x5xA1 GLY 39 H 0.03 0.01 0.11 -0.55 8.43 8.04 1x5xA1 GLY 39 HA2 0.07 -0.06 0.44 -0.51 4.01 3.95 1x5xA1 GLY 39 HA3 0.04 0.04 0.36 -0.51 4.01 3.94 1x5xA1 ILE 40 H 0.13 0.01 0.12 -0.55 8.25 7.97 1x5xA1 ILE 40 HA -0.12 0.25 0.87 -0.75 4.18 4.44 1x5xA1 ILE 40 HB 0.06 -0.10 0.05 -0.04 1.89 1.85 1x5xA1 ILE 40 HG12 -0.09 0.15 -0.04 -0.04 1.49 1.47 1x5xA1 ILE 40 HG13 0.00 -0.10 -0.16 -0.04 1.21 0.91 1x5xA1 ILE 40 HG23 -0.61 0.03 0.02 -0.04 0.93 0.33 1x5xA1 ILE 40 HD13 -0.02 -0.02 -0.00 -0.04 0.88 0.79 1x5xA1 SER 41 H -0.40 0.30 0.29 -0.55 8.46 8.11 1x5xA1 SER 41 HA 0.18 0.13 1.12 -0.75 4.49 5.18 1x5xA1 SER 41 HB2 0.03 0.09 0.05 -0.04 3.95 4.08 1x5xA1 SER 41 HB3 -0.07 -0.08 -0.06 -0.04 3.93 3.68 1x5xA1 TYR 42 H 0.51 0.32 0.24 -0.55 8.29 8.81 1x5xA1 TYR 42 HA 0.05 0.28 1.02 -0.75 4.56 5.17 1x5xA1 TYR 42 HB2 -0.02 -0.03 -0.05 -0.04 3.06 2.93 1x5xA1 TYR 42 HB3 -0.46 -0.05 -0.20 -0.04 2.98 2.23 1x5xA1 TYR 42 HD2 0.21 -0.00 -0.25 -0.04 7.15 7.07 1x5xA1 TYR 42 HE2 0.16 0.08 -0.23 -0.04 6.85 6.82 1x5xA1 ILE 43 H 0.03 1.01 0.40 -0.55 8.25 9.14 1x5xA1 ILE 43 HA 0.01 0.27 1.03 -0.75 4.18 4.73 1x5xA1 ILE 43 HB -0.07 -0.02 0.16 -0.04 1.89 1.92 1x5xA1 ILE 43 HG12 -0.16 -0.01 -0.00 -0.04 1.49 1.28 1x5xA1 ILE 43 HG13 0.12 -0.10 -0.17 -0.04 1.21 1.02 1x5xA1 ILE 43 HG23 -0.09 0.00 -0.05 -0.04 0.93 0.75 1x5xA1 ILE 43 HD13 -0.51 0.01 -0.08 -0.04 0.88 0.26 1x5xA1 LEU 44 H 0.04 0.21 0.26 -0.55 8.37 8.34 1x5xA1 LEU 44 HA -0.19 0.15 0.72 -0.75 4.35 4.26 1x5xA1 LEU 44 HB2 -0.34 0.01 0.03 -0.04 1.64 1.30 1x5xA1 LEU 44 HB3 -0.01 -0.14 0.19 -0.04 1.64 1.64 1x5xA1 LEU 44 HG 0.18 0.16 -0.14 -0.04 1.64 1.81 1x5xA1 LEU 44 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.67 1x5xA1 LEU 44 HD23 0.21 -0.02 -0.08 -0.04 0.89 0.96 1x5xA1 GLU 45 H 0.03 0.50 0.36 -0.55 8.60 8.94 1x5xA1 GLU 45 HA 0.14 0.28 0.96 -0.75 4.29 4.91 1x5xA1 GLU 45 HB2 -0.02 0.13 0.11 -0.04 2.09 2.26 1x5xA1 GLU 45 HB3 0.27 -0.11 -0.04 -0.04 1.99 2.07 1x5xA1 GLU 45 HG2 0.07 0.03 -0.47 -0.04 2.34 1.93 1x5xA1 GLU 45 HG3 -0.01 0.05 -0.21 -0.04 2.34 2.13 1x5xA1 MET 46 H 0.28 0.39 0.26 -0.55 8.47 8.85 1x5xA1 MET 46 HA 0.17 0.11 0.51 -0.75 4.52 4.55 1x5xA1 MET 46 HB2 0.23 0.09 -0.11 -0.04 2.15 2.32 1x5xA1 MET 46 HB3 0.06 -0.02 -0.03 -0.04 2.03 2.01 1x5xA1 MET 46 HG2 -0.46 -0.11 -0.02 -0.04 2.63 2.00 1x5xA1 MET 46 HG3 -1.08 0.04 0.01 -0.04 2.56 1.50 1x5xA1 MET 46 HE3 -0.73 0.02 -0.07 -0.04 2.10 1.28 1x5xA1 GLU 47 H -0.44 0.26 0.08 -0.55 8.60 7.95 1x5xA1 GLU 47 HA -0.46 0.17 1.05 -0.75 4.29 4.30 1x5xA1 GLU 47 HB2 -3.65 -0.04 -0.11 -0.04 2.09 -1.74 1x5xA1 GLU 47 HB3 -1.00 0.03 0.04 -0.04 1.99 1.03 1x5xA1 GLU 47 HG2 -0.39 0.06 0.04 -0.04 2.34 2.01 1x5xA1 GLU 47 HG3 -0.57 -0.07 -0.63 -0.04 2.34 1.03 1x5xA1 GLU 48 H -0.18 0.12 0.02 -0.55 8.60 8.02 1x5xA1 GLU 48 HA -0.07 0.06 0.40 -0.75 4.29 3.93 1x5xA1 GLU 48 HB2 0.01 0.01 -0.20 -0.04 2.09 1.86 1x5xA1 GLU 48 HB3 0.20 0.03 0.18 -0.04 1.99 2.36 1x5xA1 GLU 48 HG2 0.15 0.23 0.20 -0.04 2.34 2.88 1x5xA1 GLU 48 HG3 0.05 -0.02 0.07 -0.04 2.34 2.40 1x5xA1 GLU 49 H -0.06 0.13 0.11 -0.55 8.60 8.24 1x5xA1 GLU 49 HA 0.00 0.12 0.45 -0.75 4.29 4.11 1x5xA1 GLU 49 HB2 -0.02 0.01 0.03 -0.04 2.09 2.06 1x5xA1 GLU 49 HB3 -0.02 0.26 0.15 -0.04 1.99 2.34 1x5xA1 GLU 49 HG2 -0.08 -0.32 -0.10 -0.04 2.34 1.79 1x5xA1 GLU 49 HG3 -0.06 0.01 0.03 -0.04 2.34 2.27 1x5xA1 THR 50 H -0.05 0.05 0.17 -0.55 8.28 7.90 1x5xA1 THR 50 HA 0.02 0.17 0.56 -0.75 4.39 4.39 1x5xA1 THR 50 HB 0.06 0.06 0.06 -0.04 4.32 4.47 1x5xA1 THR 50 HG23 -0.11 0.04 0.04 -0.04 1.22 1.15 1x5xA1 SER 51 H 0.20 0.19 0.09 -0.55 8.46 8.40 1x5xA1 SER 51 HA 0.03 0.14 0.63 -0.75 4.49 4.53 1x5xA1 SER 51 HB2 0.08 0.00 0.14 -0.04 3.95 4.13 1x5xA1 SER 51 HB3 0.04 0.04 0.19 -0.04 3.93 4.16 1x5xA1 GLY 52 H 0.01 0.29 0.08 -0.55 8.43 8.26 1x5xA1 GLY 52 HA2 -0.01 -0.01 0.23 -0.51 4.01 3.72 1x5xA1 GLY 52 HA3 -0.03 0.06 0.31 -0.51 4.01 3.85 1x5xA1 TYR 53 H 0.12 -0.07 -0.29 -0.55 8.29 7.50 1x5xA1 TYR 53 HA -0.01 0.26 0.81 -0.75 4.56 4.86 1x5xA1 TYR 53 HB2 -0.03 -0.19 -0.07 -0.04 3.06 2.72 1x5xA1 TYR 53 HB3 -0.02 0.10 -0.05 -0.04 2.98 2.96 1x5xA1 TYR 53 HD2 -0.01 -0.10 -0.06 -0.04 7.15 6.94 1x5xA1 TYR 53 HE2 -0.01 -0.01 0.00 -0.04 6.85 6.79 1x5xA1 GLY 54 H 0.08 0.04 0.08 -0.55 8.43 8.09 1x5xA1 GLY 54 HA2 0.12 0.02 0.27 -0.51 4.01 3.91 1x5xA1 GLY 54 HA3 0.11 0.22 0.49 -0.51 4.01 4.32 1x5xA1 PHE 55 H 0.33 0.14 0.09 -0.55 8.34 8.35 1x5xA1 PHE 55 HA -0.01 0.07 0.48 -0.75 4.62 4.40 1x5xA1 PHE 55 HB2 -0.01 0.02 0.06 -0.04 3.15 3.19 1x5xA1 PHE 55 HB3 -0.01 0.04 -0.13 -0.04 3.06 2.92 1x5xA1 PHE 55 HD2 -0.01 -0.04 -0.17 -0.04 7.28 7.02 1x5xA1 PHE 55 HE2 -0.04 0.02 -0.18 -0.04 7.38 7.14 1x5xA1 PHE 55 HZ -0.04 0.04 -0.07 -0.04 7.32 7.21 1x5xA1 LYS 56 H 0.06 0.37 0.28 -0.55 8.42 8.57 1x5xA1 LYS 56 HA 0.04 0.23 0.95 -0.75 4.32 4.79 1x5xA1 LYS 56 HB2 -0.00 0.05 0.10 -0.04 1.87 1.97 1x5xA1 LYS 56 HB3 -0.02 -0.05 -0.03 -0.04 1.79 1.65 1x5xA1 LYS 56 HG2 -0.03 -0.07 0.02 -0.04 1.46 1.34 1x5xA1 LYS 56 HG3 -0.00 0.04 0.15 -0.04 1.46 1.61 1x5xA1 LYS 56 HD2 0.04 -0.16 -0.79 -0.04 1.69 0.74 1x5xA1 LYS 56 HD3 0.01 0.12 -0.12 -0.04 1.68 1.64 1x5xA1 LYS 56 HE2 0.00 -0.08 -0.04 -0.04 2.99 2.82 1x5xA1 LYS 56 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 1x5xA1 PRO 57 HA 0.03 0.09 0.51 -0.51 4.44 4.56 1x5xA1 PRO 57 HB2 -0.04 0.04 -0.13 -0.04 2.28 2.10 1x5xA1 PRO 57 HB3 -0.05 0.03 -0.01 -0.04 2.02 1.95 1x5xA1 PRO 57 HG2 -0.03 0.03 0.04 -0.04 2.03 2.03 1x5xA1 PRO 57 HG3 -0.04 0.05 0.03 -0.04 2.03 2.03 1x5xA1 PRO 57 HD2 -0.00 0.09 0.21 -0.04 3.68 3.93 1x5xA1 PRO 57 HD3 0.01 0.17 0.20 -0.04 3.65 3.99 1x5xA1 LYS 58 H 0.03 0.37 0.32 -0.55 8.42 8.58 1x5xA1 LYS 58 HA 0.06 0.19 0.97 -0.75 4.32 4.78 1x5xA1 LYS 58 HB2 0.15 0.17 0.09 -0.04 1.87 2.24 1x5xA1 LYS 58 HB3 0.16 -0.10 -0.01 -0.04 1.79 1.81 1x5xA1 LYS 58 HG2 0.15 -0.03 0.01 -0.04 1.46 1.55 1x5xA1 LYS 58 HG3 0.08 0.11 -0.10 -0.04 1.46 1.52 1x5xA1 LYS 58 HD2 0.09 0.02 -0.10 -0.04 1.69 1.66 1x5xA1 LYS 58 HD3 0.27 0.01 -0.18 -0.04 1.68 1.73 1x5xA1 LYS 58 HE2 0.30 -0.02 -0.09 -0.04 2.99 3.15 1x5xA1 LYS 58 HE3 0.25 -0.05 -0.04 -0.04 2.99 3.10 1x5xA1 TYR 59 H 0.00 0.23 0.35 -0.55 8.29 8.32 1x5xA1 TYR 59 HA -0.25 0.23 0.97 -0.75 4.56 4.75 1x5xA1 TYR 59 HB2 -1.62 0.04 0.00 -0.04 3.06 1.44 1x5xA1 TYR 59 HB3 -0.41 -0.11 0.22 -0.04 2.98 2.65 1x5xA1 TYR 59 HD2 -0.23 0.01 0.02 -0.04 7.15 6.90 1x5xA1 TYR 59 HE2 0.39 0.10 0.04 -0.04 6.85 7.34 1x5xA1 ASP 60 H -0.65 0.18 0.02 -0.55 8.40 7.41 1x5xA1 ASP 60 HA -0.31 0.19 0.76 -0.75 4.63 4.52 1x5xA1 ASP 60 HB2 -0.14 0.02 0.06 -0.04 2.71 2.62 1x5xA1 ASP 60 HB3 -0.17 0.07 -0.07 -0.04 2.70 2.48 1x5xA1 GLY 61 H -0.74 0.31 0.12 -0.55 8.43 7.58 1x5xA1 GLY 61 HA2 -0.08 0.22 0.75 -0.51 4.01 4.39 1x5xA1 GLY 61 HA3 -0.14 -0.02 0.37 -0.51 4.01 3.71 1x5xA1 GLU 62 H 0.16 0.15 0.09 -0.55 8.60 8.46 1x5xA1 GLU 62 HA 0.24 0.24 1.05 -0.75 4.29 5.06 1x5xA1 GLU 62 HB2 0.10 0.04 0.12 -0.04 2.09 2.31 1x5xA1 GLU 62 HB3 0.06 0.05 -0.09 -0.04 1.99 1.96 1x5xA1 GLU 62 HG2 0.07 -0.07 0.04 -0.04 2.34 2.34 1x5xA1 GLU 62 HG3 0.09 -0.01 0.03 -0.04 2.34 2.40 1x5xA1 ASP 63 H 0.54 0.14 -0.12 -0.55 8.40 8.41 1x5xA1 ASP 63 HA 0.12 0.24 1.06 -0.75 4.63 5.29 1x5xA1 ASP 63 HB2 0.11 0.16 0.10 -0.04 2.71 3.04 1x5xA1 ASP 63 HB3 0.01 0.01 0.13 -0.04 2.70 2.81 1x5xA1 LEU 64 H -0.14 0.16 0.12 -0.55 8.37 7.96 1x5xA1 LEU 64 HA -0.78 0.17 0.65 -0.75 4.35 3.63 1x5xA1 LEU 64 HB2 -0.27 -0.05 0.19 -0.04 1.64 1.47 1x5xA1 LEU 64 HB3 -0.42 0.34 0.30 -0.04 1.64 1.82 1x5xA1 LEU 64 HG -0.02 -0.02 0.00 -0.04 1.64 1.56 1x5xA1 LEU 64 HD13 -0.03 -0.03 0.07 -0.04 0.93 0.90 1x5xA1 LEU 64 HD23 -0.04 0.01 -0.27 -0.04 0.89 0.56 1x5xA1 ALA 65 H -0.64 0.23 -0.67 -0.55 8.40 6.77 1x5xA1 ALA 65 HA -1.18 0.11 0.49 -0.75 4.34 3.00 1x5xA1 ALA 65 HB3 -0.37 0.01 -0.02 -0.04 1.41 0.99 1x5xA1 TYR 66 H -0.34 0.52 0.25 -0.55 8.29 8.16 1x5xA1 TYR 66 HA -0.24 0.10 0.61 -0.75 4.56 4.27 1x5xA1 TYR 66 HB2 -0.69 0.09 -0.23 -0.04 3.06 2.18 1x5xA1 TYR 66 HB3 0.06 -0.02 -0.08 -0.04 2.98 2.91 1x5xA1 TYR 66 HD2 0.01 0.01 -0.06 -0.04 7.15 7.06 1x5xA1 TYR 66 HE2 0.19 0.01 -0.08 -0.04 6.85 6.93 1x5xA1 THR 67 H -0.86 0.19 0.07 -0.55 8.28 7.13 1x5xA1 THR 67 HA -0.24 0.21 1.01 -0.75 4.39 4.61 1x5xA1 THR 67 HB -0.33 -0.02 0.13 -0.04 4.32 4.06 1x5xA1 THR 67 HG23 -0.24 0.00 -0.09 -0.04 1.22 0.85 1x5xA1 VAL 68 H -0.14 0.61 0.21 -0.55 8.24 8.37 1x5xA1 VAL 68 HA 0.07 0.04 0.37 -0.75 4.13 3.86 1x5xA1 VAL 68 HB 0.05 -0.18 0.06 -0.04 2.12 2.01 1x5xA1 VAL 68 HG13 0.22 0.05 -0.06 -0.04 0.97 1.15 1x5xA1 VAL 68 HG23 0.02 0.02 0.01 -0.04 0.95 0.96 1x5xA1 LYS 69 H 0.14 0.25 0.20 -0.55 8.42 8.46 1x5xA1 LYS 69 HA 0.15 0.23 0.81 -0.75 4.32 4.75 1x5xA1 LYS 69 HB2 0.07 -0.00 0.03 -0.04 1.87 1.93 1x5xA1 LYS 69 HB3 0.07 -0.07 0.13 -0.04 1.79 1.89 1x5xA1 LYS 69 HG2 0.05 -0.05 0.06 -0.04 1.46 1.48 1x5xA1 LYS 69 HG3 -0.01 0.24 -0.53 -0.04 1.46 1.12 1x5xA1 LYS 69 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1x5xA1 LYS 69 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.58 1x5xA1 LYS 69 HE2 -0.15 -0.05 -0.04 -0.04 2.99 2.71 1x5xA1 LYS 69 HE3 -0.18 0.18 0.03 -0.04 2.99 2.98 1x5xA1 ASN 70 H 0.10 0.16 0.16 -0.55 8.53 8.41 1x5xA1 ASN 70 HA 0.07 -0.00 0.41 -0.75 4.76 4.48 1x5xA1 ASN 70 HB2 0.07 -0.08 -0.20 -0.04 2.88 2.63 1x5xA1 ASN 70 HB3 0.05 0.14 0.34 -0.04 2.79 3.28 1x5xA1 ASN 70 HD21 0.03 0.02 0.03 -0.04 7.03 7.07 1x5xA1 ASN 70 HD22 0.03 -0.02 0.01 -0.04 7.74 7.71 1x5xA1 LEU 71 H 0.09 0.08 0.04 -0.55 8.37 8.04 1x5xA1 LEU 71 HA 0.08 0.25 0.72 -0.75 4.35 4.65 1x5xA1 LEU 71 HB2 0.12 -0.08 -0.29 -0.04 1.64 1.35 1x5xA1 LEU 71 HB3 0.31 0.02 -0.06 -0.04 1.64 1.86 1x5xA1 LEU 71 HG 0.12 -0.11 -1.09 -0.04 1.64 0.51 1x5xA1 LEU 71 HD13 0.15 -0.04 -0.56 -0.04 0.93 0.44 1x5xA1 LEU 71 HD23 0.00 0.08 -0.22 -0.04 0.89 0.71 1x5xA1 ARG 72 H 0.36 0.23 0.06 -0.55 8.46 8.57 1x5xA1 ARG 72 HA 0.08 0.13 0.99 -0.75 4.34 4.79 1x5xA1 ARG 72 HB2 0.19 -0.02 0.00 -0.04 1.90 2.03 1x5xA1 ARG 72 HB3 0.05 0.14 -0.09 -0.04 1.80 1.85 1x5xA1 ARG 72 HG2 0.07 0.00 -0.00 -0.04 1.67 1.70 1x5xA1 ARG 72 HG3 0.13 -0.01 -0.23 -0.04 1.67 1.51 1x5xA1 ARG 72 HD2 0.06 0.03 -0.03 -0.04 3.22 3.23 1x5xA1 ARG 72 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 1x5xA1 ARG 73 H 0.02 0.03 0.06 -0.55 8.46 8.02 1x5xA1 ARG 73 HA -0.02 0.20 0.38 -0.75 4.34 4.15 1x5xA1 ARG 73 HB2 -0.02 -0.04 -0.06 -0.04 1.90 1.74 1x5xA1 ARG 73 HB3 -0.00 -0.03 0.00 -0.04 1.80 1.73 1x5xA1 ARG 73 HG2 -0.01 0.13 -0.13 -0.04 1.67 1.62 1x5xA1 ARG 73 HG3 -0.00 -0.24 -0.02 -0.04 1.67 1.37 1x5xA1 ARG 73 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 1x5xA1 ARG 73 HD3 0.02 0.01 0.06 -0.04 3.22 3.27 1x5xA1 SER 74 H -0.05 0.62 0.03 -0.55 8.46 8.52 1x5xA1 SER 74 HA -0.05 0.17 0.27 -0.75 4.49 4.12 1x5xA1 SER 74 HB2 -0.03 -0.15 -0.24 -0.04 3.95 3.49 1x5xA1 SER 74 HB3 -0.04 0.02 0.20 -0.04 3.93 4.07 1x5xA1 THR 75 H -0.08 0.12 0.07 -0.55 8.28 7.84 1x5xA1 THR 75 HA -0.17 0.09 0.73 -0.75 4.39 4.29 1x5xA1 THR 75 HB -0.24 0.05 -0.09 -0.04 4.32 4.00 1x5xA1 THR 75 HG23 -0.46 0.00 0.03 -0.04 1.22 0.75 1x5xA1 LYS 76 H -0.31 0.16 0.19 -0.55 8.42 7.91 1x5xA1 LYS 76 HA -0.12 0.37 1.14 -0.75 4.32 4.97 1x5xA1 LYS 76 HB2 -0.05 0.03 0.06 -0.04 1.87 1.87 1x5xA1 LYS 76 HB3 -0.09 -0.05 -0.01 -0.04 1.79 1.60 1x5xA1 LYS 76 HG2 -0.16 0.01 0.01 -0.04 1.46 1.28 1x5xA1 LYS 76 HG3 -0.07 -0.01 -0.07 -0.04 1.46 1.27 1x5xA1 LYS 76 HD2 -0.10 -0.02 0.03 -0.04 1.69 1.56 1x5xA1 LYS 76 HD3 -0.11 0.00 0.06 -0.04 1.68 1.60 1x5xA1 LYS 76 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.89 1x5xA1 LYS 76 HE3 -0.05 -0.00 -0.02 -0.04 2.99 2.88 1x5xA1 TYR 77 H 0.09 0.52 0.36 -0.55 8.29 8.71 1x5xA1 TYR 77 HA -0.12 0.12 0.77 -0.75 4.56 4.57 1x5xA1 TYR 77 HB2 0.21 -0.01 -0.09 -0.04 3.06 3.12 1x5xA1 TYR 77 HB3 -0.43 0.07 -0.04 -0.04 2.98 2.55 1x5xA1 TYR 77 HD2 0.04 -0.03 -0.05 -0.04 7.15 7.07 1x5xA1 TYR 77 HE2 0.02 -0.09 0.00 -0.04 6.85 6.74 1x5xA1 LYS 78 H -0.19 0.17 0.20 -0.55 8.42 8.04 1x5xA1 LYS 78 HA -0.03 0.34 1.06 -0.75 4.32 4.93 1x5xA1 LYS 78 HB2 -0.06 0.12 0.20 -0.04 1.87 2.09 1x5xA1 LYS 78 HB3 0.21 -0.10 0.05 -0.04 1.79 1.91 1x5xA1 LYS 78 HG2 0.06 0.17 -0.02 -0.04 1.46 1.64 1x5xA1 LYS 78 HG3 0.01 -0.04 -0.07 -0.04 1.46 1.31 1x5xA1 LYS 78 HD2 0.27 -0.06 -0.01 -0.04 1.69 1.85 1x5xA1 LYS 78 HD3 0.09 0.02 -0.06 -0.04 1.68 1.68 1x5xA1 LYS 78 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1x5xA1 LYS 78 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1x5xA1 PHE 79 H 0.15 0.56 0.32 -0.55 8.34 8.81 1x5xA1 PHE 79 HA 0.22 0.29 0.72 -0.75 4.62 5.09 1x5xA1 PHE 79 HB2 0.22 -0.01 -0.09 -0.04 3.15 3.23 1x5xA1 PHE 79 HB3 0.19 -0.05 -0.04 -0.04 3.06 3.12 1x5xA1 PHE 79 HD2 0.27 0.10 -0.16 -0.04 7.28 7.46 1x5xA1 PHE 79 HE2 0.21 -0.03 -0.17 -0.04 7.38 7.34 1x5xA1 PHE 79 HZ 0.06 -0.03 -0.16 -0.04 7.32 7.15 1x5xA1 LYS 80 H 0.15 0.37 0.19 -0.55 8.42 8.57 1x5xA1 LYS 80 HA 0.02 0.22 0.88 -0.75 4.32 4.68 1x5xA1 LYS 80 HB2 -0.14 0.32 -0.07 -0.04 1.87 1.93 1x5xA1 LYS 80 HB3 -0.21 -0.08 -0.23 -0.04 1.79 1.22 1x5xA1 LYS 80 HG2 -0.36 -0.13 -0.01 -0.04 1.46 0.92 1x5xA1 LYS 80 HG3 -0.19 0.01 -0.19 -0.04 1.46 1.05 1x5xA1 LYS 80 HD2 -0.39 -0.01 -0.07 -0.04 1.69 1.18 1x5xA1 LYS 80 HD3 -0.35 0.18 -0.10 -0.04 1.68 1.38 1x5xA1 LYS 80 HE2 -1.37 -0.01 -0.13 -0.04 2.99 1.44 1x5xA1 LYS 80 HE3 -2.56 -0.10 -0.12 -0.04 2.99 0.18 1x5xA1 VAL 81 H -0.03 0.20 0.13 -0.55 8.24 7.99 1x5xA1 VAL 81 HA -0.33 0.07 0.55 -0.75 4.13 3.67 1x5xA1 VAL 81 HB -0.10 -0.01 0.05 -0.04 2.12 2.02 1x5xA1 VAL 81 HG13 0.01 0.08 -0.18 -0.04 0.97 0.83 1x5xA1 VAL 81 HG23 -0.95 -0.01 -0.16 -0.04 0.95 -0.22 1x5xA1 ILE 82 H -0.18 0.35 0.16 -0.55 8.25 8.02 1x5xA1 ILE 82 HA -0.04 0.20 0.98 -0.75 4.18 4.57 1x5xA1 ILE 82 HB -0.07 0.22 0.23 -0.04 1.89 2.23 1x5xA1 ILE 82 HG12 -0.07 0.06 -0.08 -0.04 1.49 1.36 1x5xA1 ILE 82 HG13 -0.09 -0.05 -0.41 -0.04 1.21 0.61 1x5xA1 ILE 82 HG23 -0.02 -0.00 -0.19 -0.04 0.93 0.67 1x5xA1 ILE 82 HD13 -0.09 -0.01 -0.07 -0.04 0.88 0.67 1x5xA1 ALA 83 H 0.01 0.31 0.12 -0.55 8.40 8.29 1x5xA1 ALA 83 HA -0.18 0.18 0.98 -0.75 4.34 4.57 1x5xA1 ALA 83 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 1x5xA1 TYR 84 H -0.15 0.55 0.38 -0.55 8.29 8.52 1x5xA1 TYR 84 HA -0.08 0.05 0.96 -0.75 4.56 4.74 1x5xA1 TYR 84 HB2 -0.06 0.02 0.17 -0.04 3.06 3.15 1x5xA1 TYR 84 HB3 -0.08 -0.06 -0.22 -0.04 2.98 2.58 1x5xA1 TYR 84 HD2 -0.07 0.22 -0.14 -0.04 7.15 7.11 1x5xA1 TYR 84 HE2 -0.06 -0.01 -0.28 -0.04 6.85 6.46 1x5xA1 ASN 85 H 0.04 0.94 0.46 -0.55 8.53 9.43 1x5xA1 ASN 85 HA -0.47 0.22 1.10 -0.75 4.76 4.85 1x5xA1 ASN 85 HB2 -0.10 0.04 0.03 -0.04 2.88 2.82 1x5xA1 ASN 85 HB3 -0.06 -0.24 0.05 -0.04 2.79 2.50 1x5xA1 ASN 85 HD21 -0.08 -0.01 -0.01 -0.04 7.03 6.89 1x5xA1 ASN 85 HD22 -0.08 0.13 0.03 -0.04 7.74 7.78 1x5xA1 SER 86 H -0.16 0.18 0.17 -0.55 8.46 8.10 1x5xA1 SER 86 HA 0.11 0.09 0.30 -0.75 4.49 4.24 1x5xA1 SER 86 HB2 -0.04 -0.03 0.15 -0.04 3.95 3.98 1x5xA1 SER 86 HB3 0.00 0.03 -0.02 -0.04 3.93 3.90 1x5xA1 GLU 87 H -0.01 -0.11 -0.63 -0.55 8.60 7.30 1x5xA1 GLU 87 HA 0.02 0.11 0.58 -0.75 4.29 4.24 1x5xA1 GLU 87 HB2 -0.01 -0.05 0.02 -0.04 2.09 2.01 1x5xA1 GLU 87 HB3 0.00 0.04 -0.07 -0.04 1.99 1.92 1x5xA1 GLU 87 HG2 -0.00 -0.01 -0.08 -0.04 2.34 2.21 1x5xA1 GLU 87 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.23 1x5xA1 GLY 88 H 0.05 0.04 0.02 -0.55 8.43 8.00 1x5xA1 GLY 88 HA2 0.06 0.11 0.43 -0.51 4.01 4.10 1x5xA1 GLY 88 HA3 0.04 0.06 0.36 -0.51 4.01 3.96 1x5xA1 LYS 89 H 0.03 0.27 0.23 -0.55 8.42 8.40 1x5xA1 LYS 89 HA 0.12 0.03 1.06 -0.75 4.32 4.78 1x5xA1 LYS 89 HB2 0.04 0.05 0.07 -0.04 1.87 1.98 1x5xA1 LYS 89 HB3 0.01 -0.03 -0.14 -0.04 1.79 1.59 1x5xA1 LYS 89 HG2 -0.03 -0.05 -0.03 -0.04 1.46 1.31 1x5xA1 LYS 89 HG3 -0.00 0.01 -0.13 -0.04 1.46 1.30 1x5xA1 LYS 89 HD2 -0.02 0.24 -0.09 -0.04 1.69 1.78 1x5xA1 LYS 89 HD3 -0.04 -0.04 -0.06 -0.04 1.68 1.50 1x5xA1 LYS 89 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1x5xA1 LYS 89 HE3 -0.06 -0.04 -0.05 -0.04 2.99 2.80 1x5xA1 SER 90 H 0.02 0.41 0.27 -0.55 8.46 8.62 1x5xA1 SER 90 HA 0.00 0.15 0.98 -0.75 4.49 4.87 1x5xA1 SER 90 HB2 -0.00 0.11 0.18 -0.04 3.95 4.20 1x5xA1 SER 90 HB3 -0.00 0.07 0.20 -0.04 3.93 4.16 1x5xA1 ASN 91 H -0.01 0.08 0.14 -0.55 8.53 8.19 1x5xA1 ASN 91 HA -0.02 0.10 0.54 -0.75 4.76 4.62 1x5xA1 ASN 91 HB2 -0.01 -0.01 0.06 -0.04 2.88 2.87 1x5xA1 ASN 91 HB3 -0.02 0.05 0.11 -0.04 2.79 2.89 1x5xA1 ASN 91 HD21 -0.01 0.03 0.03 -0.04 7.03 7.03 1x5xA1 ASN 91 HD22 -0.01 -0.03 0.00 -0.04 7.74 7.67 1x5xA1 PRO 92 HA -0.06 0.12 0.57 -0.51 4.44 4.56 1x5xA1 PRO 92 HB2 -0.15 0.11 -0.03 -0.04 2.28 2.17 1x5xA1 PRO 92 HB3 -0.12 -0.01 0.03 -0.04 2.02 1.87 1x5xA1 PRO 92 HG2 -0.10 0.01 0.01 -0.04 2.03 1.91 1x5xA1 PRO 92 HG3 -0.10 0.01 0.05 -0.04 2.03 1.95 1x5xA1 PRO 92 HD2 -0.04 0.05 0.20 -0.04 3.68 3.84 1x5xA1 PRO 92 HD3 -0.04 0.16 0.24 -0.04 3.65 3.96 1x5xA1 SER 93 H -0.06 0.31 0.15 -0.55 8.46 8.31 1x5xA1 SER 93 HA -0.02 0.16 0.76 -0.75 4.49 4.65 1x5xA1 SER 93 HB2 0.00 0.09 0.02 -0.04 3.95 4.02 1x5xA1 SER 93 HB3 -0.01 -0.16 0.06 -0.04 3.93 3.78 1x5xA1 GLU 94 H -0.00 0.09 0.16 -0.55 8.60 8.30 1x5xA1 GLU 94 HA -0.03 0.04 0.36 -0.75 4.29 3.91 1x5xA1 GLU 94 HB2 0.01 -0.07 0.17 -0.04 2.09 2.17 1x5xA1 GLU 94 HB3 -0.00 0.06 -0.07 -0.04 1.99 1.94 1x5xA1 GLU 94 HG2 -0.01 0.02 0.08 -0.04 2.34 2.39 1x5xA1 GLU 94 HG3 0.01 -0.00 0.08 -0.04 2.34 2.38 1x5xA1 VAL 95 H -0.03 0.08 0.18 -0.55 8.24 7.92 1x5xA1 VAL 95 HA -0.03 0.21 0.77 -0.75 4.13 4.33 1x5xA1 VAL 95 HB -0.00 -0.05 0.19 -0.04 2.12 2.21 1x5xA1 VAL 95 HG13 0.11 -0.02 -0.09 -0.04 0.97 0.93 1x5xA1 VAL 95 HG23 -0.15 0.01 -0.03 -0.04 0.95 0.74 1x5xA1 VAL 96 H 0.02 0.63 0.42 -0.55 8.24 8.77 1x5xA1 VAL 96 HA -0.11 0.11 0.87 -0.75 4.13 4.25 1x5xA1 VAL 96 HB -0.37 -0.02 0.12 -0.04 2.12 1.81 1x5xA1 VAL 96 HG13 0.01 -0.04 -0.14 -0.04 0.97 0.76 1x5xA1 VAL 96 HG23 0.08 -0.00 0.06 -0.04 0.95 1.04 1x5xA1 GLU 97 H -0.37 0.20 0.23 -0.55 8.60 8.11 1x5xA1 GLU 97 HA -0.10 0.33 1.12 -0.75 4.29 4.88 1x5xA1 GLU 97 HB2 -0.08 -0.03 -0.09 -0.04 2.09 1.85 1x5xA1 GLU 97 HB3 -0.09 -0.03 -0.02 -0.04 1.99 1.81 1x5xA1 GLU 97 HG2 -0.01 0.04 0.09 -0.04 2.34 2.42 1x5xA1 GLU 97 HG3 -0.02 -0.00 -0.11 -0.04 2.34 2.16 1x5xA1 PHE 98 H 0.15 0.51 0.35 -0.55 8.34 8.80 1x5xA1 PHE 98 HA 0.07 0.12 0.75 -0.75 4.62 4.80 1x5xA1 PHE 98 HB2 0.28 0.01 -0.09 -0.04 3.15 3.30 1x5xA1 PHE 98 HB3 0.10 0.05 0.03 -0.04 3.06 3.20 1x5xA1 PHE 98 HD2 0.17 -0.02 -0.07 -0.04 7.28 7.32 1x5xA1 PHE 98 HE2 0.10 0.01 -0.15 -0.04 7.38 7.30 1x5xA1 PHE 98 HZ 0.09 0.02 -0.11 -0.04 7.32 7.27 1x5xA1 THR 99 H 0.20 0.17 0.20 -0.55 8.28 8.30 1x5xA1 THR 99 HA 0.04 0.38 1.06 -0.75 4.39 5.12 1x5xA1 THR 99 HB 0.04 -0.04 0.03 -0.04 4.32 4.31 1x5xA1 THR 99 HG23 -0.02 0.05 -0.02 -0.04 1.22 1.19 1x5xA1 THR 100 H -0.04 0.14 0.28 -0.55 8.28 8.12 1x5xA1 THR 100 HA -0.12 0.26 0.96 -0.75 4.39 4.73 1x5xA1 THR 100 HB -0.11 -0.00 0.34 -0.04 4.32 4.51 1x5xA1 THR 100 HG23 0.01 -0.02 -0.24 -0.04 1.22 0.93 1x5xA1 CYS 101 H -0.19 0.35 -0.03 -0.55 8.50 8.07 1x5xA1 CYS 101 HA -0.07 0.13 0.57 -0.75 4.58 4.45 1x5xA1 CYS 101 HB2 -0.17 -0.06 -0.03 -0.04 2.97 2.67 1x5xA1 CYS 101 HB3 -0.08 0.10 0.06 -0.04 2.97 3.01 1x5xA1 PRO 102 HA -0.03 0.07 0.51 -0.51 4.44 4.49 1x5xA1 PRO 102 HB2 -0.01 0.03 0.01 -0.04 2.28 2.26 1x5xA1 PRO 102 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 1x5xA1 PRO 102 HG2 -0.02 0.05 0.03 -0.04 2.03 2.05 1x5xA1 PRO 102 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 1x5xA1 PRO 102 HD2 -0.04 0.09 0.20 -0.04 3.68 3.90 1x5xA1 PRO 102 HD3 -0.04 0.17 0.24 -0.04 3.65 3.98 1x5xA1 ASP 103 H -0.01 0.09 0.06 -0.55 8.40 7.99 1x5xA1 ASP 103 HA -0.00 0.20 0.72 -0.75 4.63 4.80 1x5xA1 ASP 103 HB2 -0.01 0.10 -0.16 -0.04 2.71 2.60 1x5xA1 ASP 103 HB3 -0.00 -0.10 0.08 -0.04 2.70 2.64 1x5xA1 SER 104 H -0.00 0.15 0.08 -0.55 8.46 8.14 1x5xA1 SER 104 HA -0.00 0.02 0.38 -0.75 4.49 4.14 1x5xA1 SER 104 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.98 1x5xA1 SER 104 HB3 -0.00 -0.10 -0.33 -0.04 3.93 3.46 1x5xA1 GLY 105 H 0.01 0.24 -0.73 -0.55 8.43 7.40 1x5xA1 GLY 105 HA2 0.01 0.03 0.24 -0.51 4.01 3.79 1x5xA1 GLY 105 HA3 0.01 0.00 0.28 -0.51 4.01 3.79 1x5xA1 PRO 106 HA 0.01 0.10 0.57 -0.51 4.44 4.60 1x5xA1 PRO 106 HB2 0.01 0.24 -0.04 -0.04 2.28 2.44 1x5xA1 PRO 106 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1x5xA1 PRO 106 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 1x5xA1 PRO 106 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1x5xA1 PRO 106 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 1x5xA1 PRO 106 HD3 0.01 0.07 0.19 -0.04 3.65 3.88 1x5xA1 SER 107 H 0.01 0.07 -0.02 -0.55 8.46 7.97 1x5xA1 SER 107 HA 0.01 -0.02 0.35 -0.75 4.49 4.07 1x5xA1 SER 107 HB2 0.00 0.11 0.26 -0.04 3.95 4.28 1x5xA1 SER 107 HB3 0.00 -0.08 0.04 -0.04 3.93 3.86 1x5xA1 SER 108 H 0.00 0.63 0.35 -0.55 8.46 8.89 1x5xA1 SER 108 HA 0.00 0.02 0.49 -0.75 4.49 4.25 1x5xA1 SER 108 HB2 0.00 -0.07 0.08 -0.04 3.95 3.92 1x5xA1 SER 108 HB3 0.00 0.01 0.14 -0.04 3.93 4.05 1x5xA1 GLY 109 H 0.00 0.06 0.07 -0.55 8.43 8.02 1x5xA1 GLY 109 HA2 0.00 0.06 0.15 -0.51 4.01 3.71 1x5xA1 GLY 109 HA3 0.01 0.15 0.26 -0.51 4.01 3.92