============================================================================= 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 -1.606 -12.513 -8.289 -99.200 -91.000 TRP6 23 1.020 -3.709 -11.494 -8.529 -99.200 -91.000 TRP 28 1.040 -5.198 3.331 -2.771 -99.200 -91.000 TRP6 28 1.020 -3.989 1.467 -3.530 -99.200 -91.000 TYR 42 0.840 -4.043 7.803 -2.457 -99.200 -91.000 TYR 53 0.840 11.748 -7.670 12.889 -99.200 -91.000 PHE 55 1.000 0.369 -3.135 9.046 -99.200 -91.000 TYR 59 0.840 1.399 1.418 -5.490 -99.200 -91.000 TYR 66 0.840 1.810 -2.871 -5.070 -99.200 -91.000 TYR 77 0.840 0.367 -12.297 4.148 -99.200 -91.000 PHE 79 1.000 -2.145 -6.201 1.854 -99.200 -91.000 TYR 84 0.840 3.972 10.065 -0.452 -99.200 -91.000 PHE 98 1.000 -8.724 -7.099 1.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5xA18 GLY 1 HA2 -0.00 -0.05 0.14 -0.51 4.01 3.59 1x5xA18 GLY 1 HA3 -0.00 -0.07 0.23 -0.51 4.01 3.66 1x5xA18 SER 2 H -0.00 0.14 0.14 -0.55 8.46 8.19 1x5xA18 SER 2 HA -0.00 0.24 0.94 -0.75 4.49 4.91 1x5xA18 SER 2 HB2 -0.00 -0.02 -0.01 -0.04 3.95 3.87 1x5xA18 SER 2 HB3 -0.00 0.00 -0.05 -0.04 3.93 3.84 1x5xA18 SER 3 H -0.00 0.06 0.05 -0.55 8.46 8.03 1x5xA18 SER 3 HA -0.00 0.10 0.53 -0.75 4.49 4.36 1x5xA18 SER 3 HB2 -0.00 0.16 -0.16 -0.04 3.95 3.91 1x5xA18 SER 3 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.85 1x5xA18 GLY 4 H 0.00 0.25 0.15 -0.55 8.43 8.28 1x5xA18 GLY 4 HA2 -0.00 0.07 0.53 -0.51 4.01 4.10 1x5xA18 GLY 4 HA3 0.00 0.09 0.31 -0.51 4.01 3.90 1x5xA18 SER 5 H 0.00 0.22 0.17 -0.55 8.46 8.31 1x5xA18 SER 5 HA 0.00 0.22 1.00 -0.75 4.49 4.97 1x5xA18 SER 5 HB2 0.00 -0.01 0.05 -0.04 3.95 3.96 1x5xA18 SER 5 HB3 0.01 0.01 -0.13 -0.04 3.93 3.77 1x5xA18 SER 6 H 0.00 0.21 0.02 -0.55 8.46 8.15 1x5xA18 SER 6 HA 0.00 0.16 0.87 -0.75 4.49 4.78 1x5xA18 SER 6 HB2 0.00 -0.03 -0.17 -0.04 3.95 3.71 1x5xA18 SER 6 HB3 0.00 0.01 0.15 -0.04 3.93 4.05 1x5xA18 GLY 7 H 0.00 0.16 -0.14 -0.55 8.43 7.91 1x5xA18 GLY 7 HA2 -0.01 0.07 0.52 -0.51 4.01 4.09 1x5xA18 GLY 7 HA3 -0.00 0.05 0.28 -0.51 4.01 3.83 1x5xA18 PRO 8 HA 0.00 0.03 0.58 -0.51 4.44 4.54 1x5xA18 PRO 8 HB2 0.01 0.16 -0.02 -0.04 2.28 2.39 1x5xA18 PRO 8 HB3 -0.03 -0.07 0.05 -0.04 2.02 1.93 1x5xA18 PRO 8 HG2 -0.07 0.09 -0.16 -0.04 2.03 1.84 1x5xA18 PRO 8 HG3 -0.14 0.01 -0.10 -0.04 2.03 1.76 1x5xA18 PRO 8 HD2 -0.02 0.12 0.07 -0.04 3.68 3.82 1x5xA18 PRO 8 HD3 -0.04 0.03 0.08 -0.04 3.65 3.68 1x5xA18 SER 9 H 0.02 0.08 0.14 -0.55 8.46 8.15 1x5xA18 SER 9 HA 0.02 0.05 0.27 -0.75 4.49 4.07 1x5xA18 SER 9 HB2 0.03 0.05 -0.03 -0.04 3.95 3.96 1x5xA18 SER 9 HB3 0.02 -0.05 0.16 -0.04 3.93 4.02 1x5xA18 MET 10 H 0.03 0.04 0.13 -0.55 8.47 8.12 1x5xA18 MET 10 HA 0.03 0.20 0.46 -0.75 4.52 4.46 1x5xA18 MET 10 HB2 0.02 -0.06 0.15 -0.04 2.15 2.22 1x5xA18 MET 10 HB3 0.03 -0.07 0.15 -0.04 2.03 2.09 1x5xA18 MET 10 HG2 0.03 0.18 -0.07 -0.04 2.63 2.72 1x5xA18 MET 10 HG3 0.01 0.13 -0.02 -0.04 2.56 2.64 1x5xA18 MET 10 HE3 0.01 0.01 0.05 -0.04 2.10 2.13 1x5xA18 PRO 11 HA 0.11 0.05 0.43 -0.51 4.44 4.52 1x5xA18 PRO 11 HB2 0.15 0.08 -0.01 -0.04 2.28 2.46 1x5xA18 PRO 11 HB3 0.27 -0.00 0.07 -0.04 2.02 2.32 1x5xA18 PRO 11 HG2 0.08 0.10 -0.02 -0.04 2.03 2.14 1x5xA18 PRO 11 HG3 0.16 -0.07 0.06 -0.04 2.03 2.13 1x5xA18 PRO 11 HD2 0.04 0.07 0.15 -0.04 3.68 3.91 1x5xA18 PRO 11 HD3 0.06 0.37 0.31 -0.04 3.65 4.35 1x5xA18 ALA 12 H 0.11 0.20 0.12 -0.55 8.40 8.28 1x5xA18 ALA 12 HA 0.06 0.08 0.66 -0.75 4.34 4.39 1x5xA18 ALA 12 HB3 0.07 0.03 0.07 -0.04 1.41 1.53 1x5xA18 SER 13 H 0.06 0.06 0.18 -0.55 8.46 8.21 1x5xA18 SER 13 HA 0.05 0.05 0.38 -0.75 4.49 4.22 1x5xA18 SER 13 HB2 0.07 0.06 -0.09 -0.04 3.95 3.95 1x5xA18 SER 13 HB3 0.03 0.21 0.13 -0.04 3.93 4.26 1x5xA18 PRO 14 HA 0.30 0.12 0.47 -0.51 4.44 4.83 1x5xA18 PRO 14 HB2 0.25 0.06 -0.09 -0.04 2.28 2.46 1x5xA18 PRO 14 HB3 0.19 -0.03 -0.07 -0.04 2.02 2.07 1x5xA18 PRO 14 HG2 0.16 0.04 -0.10 -0.04 2.03 2.09 1x5xA18 PRO 14 HG3 -0.01 -0.06 -0.12 -0.04 2.03 1.81 1x5xA18 PRO 14 HD2 0.07 0.19 0.20 -0.04 3.68 4.10 1x5xA18 PRO 14 HD3 0.03 0.00 0.23 -0.04 3.65 3.87 1x5xA18 VAL 15 H 0.20 0.80 0.32 -0.55 8.24 9.02 1x5xA18 VAL 15 HA 0.33 0.16 0.58 -0.75 4.13 4.45 1x5xA18 VAL 15 HB 0.08 -0.06 0.14 -0.04 2.12 2.24 1x5xA18 VAL 15 HG13 0.09 0.06 0.06 -0.04 0.97 1.14 1x5xA18 VAL 15 HG23 0.01 -0.09 -0.03 -0.04 0.95 0.80 1x5xA18 LEU 16 H -0.09 0.20 0.03 -0.55 8.37 7.97 1x5xA18 LEU 16 HA -0.37 0.20 0.85 -0.75 4.35 4.28 1x5xA18 LEU 16 HB2 -2.36 0.06 -0.17 -0.04 1.64 -0.86 1x5xA18 LEU 16 HB3 -1.28 -0.00 0.05 -0.04 1.64 0.37 1x5xA18 LEU 16 HG -0.38 0.00 -0.42 -0.04 1.64 0.80 1x5xA18 LEU 16 HD13 -0.43 -0.00 -0.19 -0.04 0.93 0.27 1x5xA18 LEU 16 HD23 -0.34 -0.00 0.00 -0.04 0.89 0.51 1x5xA18 THR 17 H -0.11 0.28 0.08 -0.55 8.28 7.98 1x5xA18 THR 17 HA -0.06 0.06 0.50 -0.75 4.39 4.13 1x5xA18 THR 17 HB -0.04 -0.01 0.03 -0.04 4.32 4.26 1x5xA18 THR 17 HG23 -0.06 -0.01 -0.09 -0.04 1.22 1.01 1x5xA18 LYS 18 H -0.01 0.30 0.16 -0.55 8.42 8.31 1x5xA18 LYS 18 HA -0.03 0.22 0.92 -0.75 4.32 4.69 1x5xA18 LYS 18 HB2 0.13 -0.04 -0.03 -0.04 1.87 1.89 1x5xA18 LYS 18 HB3 0.43 -0.04 -0.09 -0.04 1.79 2.04 1x5xA18 LYS 18 HG2 0.06 0.01 0.08 -0.04 1.46 1.58 1x5xA18 LYS 18 HG3 0.05 0.07 -0.04 -0.04 1.46 1.50 1x5xA18 LYS 18 HD2 0.21 -0.04 -0.06 -0.04 1.69 1.77 1x5xA18 LYS 18 HD3 0.24 -0.00 -0.05 -0.04 1.68 1.83 1x5xA18 LYS 18 HE2 0.07 -0.01 -0.02 -0.04 2.99 3.00 1x5xA18 LYS 18 HE3 0.05 0.04 -0.02 -0.04 2.99 3.02 1x5xA18 ALA 19 H -0.16 0.23 0.13 -0.55 8.40 8.05 1x5xA18 ALA 19 HA -0.36 0.07 1.05 -0.75 4.34 4.34 1x5xA18 ALA 19 HB3 -0.19 0.03 0.12 -0.04 1.41 1.33 1x5xA18 GLY 20 H -1.06 0.37 0.28 -0.55 8.43 7.47 1x5xA18 GLY 20 HA2 -1.26 0.12 0.73 -0.51 4.01 3.09 1x5xA18 GLY 20 HA3 -3.50 -0.04 0.28 -0.51 4.01 0.24 1x5xA18 ILE 21 H -0.47 0.13 0.16 -0.55 8.25 7.51 1x5xA18 ILE 21 HA -0.17 0.11 0.52 -0.75 4.18 3.88 1x5xA18 ILE 21 HB -0.05 -0.03 0.10 -0.04 1.89 1.87 1x5xA18 ILE 21 HG12 -0.08 -0.02 -0.11 -0.04 1.49 1.25 1x5xA18 ILE 21 HG13 -0.14 -0.04 0.06 -0.04 1.21 1.04 1x5xA18 ILE 21 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 1x5xA18 ILE 21 HD13 -0.01 0.02 0.02 -0.04 0.88 0.87 1x5xA18 THR 22 H -0.11 0.03 -0.07 -0.55 8.28 7.58 1x5xA18 THR 22 HA 0.04 0.23 0.54 -0.75 4.39 4.45 1x5xA18 THR 22 HB 0.09 -0.01 0.09 -0.04 4.32 4.45 1x5xA18 THR 22 HG23 0.06 0.01 -0.22 -0.04 1.22 1.02 1x5xA18 TRP 23 H -0.33 0.22 -0.46 -0.55 7.97 6.85 1x5xA18 TRP 23 HA -0.01 0.27 0.32 -0.75 4.62 4.45 1x5xA18 TRP 23 HB2 -0.08 0.14 0.03 -0.04 3.23 3.27 1x5xA18 TRP 23 HB3 -0.03 0.06 -0.11 -0.04 3.23 3.11 1x5xA18 TRP 23 HD1 -0.01 0.00 -0.17 -0.04 7.22 7.00 1x5xA18 TRP 23 HE1 -0.02 0.03 -0.02 -0.04 10.20 10.16 1x5xA18 TRP 23 HE3 -0.09 0.06 -0.52 -0.04 7.59 7.01 1x5xA18 TRP 23 HZ2 -0.03 0.04 -0.09 -0.04 7.44 7.32 1x5xA18 TRP 23 HZ3 -0.09 0.07 -0.18 -0.04 7.13 6.88 1x5xA18 TRP 23 HH2 -0.06 0.02 -0.21 -0.04 7.19 6.90 1x5xA18 LEU 24 H 0.24 0.35 0.11 -0.55 8.37 8.53 1x5xA18 LEU 24 HA -0.09 0.02 0.90 -0.75 4.35 4.42 1x5xA18 LEU 24 HB2 0.01 -0.03 -0.05 -0.04 1.64 1.52 1x5xA18 LEU 24 HB3 -0.14 0.06 -0.09 -0.04 1.64 1.43 1x5xA18 LEU 24 HG 0.03 -0.03 -0.74 -0.04 1.64 0.86 1x5xA18 LEU 24 HD13 0.41 0.01 -0.25 -0.04 0.93 1.06 1x5xA18 LEU 24 HD23 -0.09 0.01 -0.01 -0.04 0.89 0.75 1x5xA18 SER 25 H 0.09 0.63 0.28 -0.55 8.46 8.92 1x5xA18 SER 25 HA 0.03 0.32 1.17 -0.75 4.49 5.25 1x5xA18 SER 25 HB2 0.30 0.09 0.27 -0.04 3.95 4.58 1x5xA18 SER 25 HB3 0.04 -0.03 0.13 -0.04 3.93 4.02 1x5xA18 LEU 26 H 0.03 0.25 0.21 -0.55 8.37 8.32 1x5xA18 LEU 26 HA -0.07 0.25 0.85 -0.75 4.35 4.63 1x5xA18 LEU 26 HB2 0.32 -0.10 -0.01 -0.04 1.64 1.80 1x5xA18 LEU 26 HB3 0.20 0.10 0.03 -0.04 1.64 1.93 1x5xA18 LEU 26 HG -0.24 -0.05 -0.17 -0.04 1.64 1.14 1x5xA18 LEU 26 HD13 -0.53 -0.00 -0.14 -0.04 0.93 0.21 1x5xA18 LEU 26 HD23 -0.29 0.03 -0.28 -0.04 0.89 0.31 1x5xA18 GLN 27 H 0.16 0.36 0.05 -0.55 8.47 8.49 1x5xA18 GLN 27 HA -0.28 0.23 0.87 -0.75 4.36 4.43 1x5xA18 GLN 27 HB2 -0.06 -0.14 -0.19 -0.04 2.15 1.73 1x5xA18 GLN 27 HB3 -0.06 0.00 0.01 -0.04 2.02 1.93 1x5xA18 GLN 27 HG2 -0.27 0.12 0.23 -0.04 2.40 2.44 1x5xA18 GLN 27 HG3 -0.13 -0.07 -0.03 -0.04 2.39 2.11 1x5xA18 GLN 27 HE21 -0.17 -0.04 -0.01 -0.04 6.97 6.71 1x5xA18 GLN 27 HE22 -0.15 -0.03 -0.01 -0.04 7.69 7.46 1x5xA18 TRP 28 H -0.68 0.48 0.21 -0.55 7.97 7.42 1x5xA18 TRP 28 HA -0.04 0.24 0.95 -0.75 4.62 5.01 1x5xA18 TRP 28 HB2 -0.10 0.16 0.05 -0.04 3.23 3.30 1x5xA18 TRP 28 HB3 -0.03 -0.09 -0.11 -0.04 3.23 2.96 1x5xA18 TRP 28 HD1 -0.85 0.08 -0.30 -0.04 7.22 6.10 1x5xA18 TRP 28 HE1 -0.47 0.06 -0.10 -0.04 10.20 9.66 1x5xA18 TRP 28 HE3 -0.02 -0.12 -0.31 -0.04 7.59 7.09 1x5xA18 TRP 28 HZ2 0.27 0.19 -0.07 -0.04 7.44 7.78 1x5xA18 TRP 28 HZ3 -0.04 -0.04 -0.20 -0.04 7.13 6.81 1x5xA18 TRP 28 HH2 -0.33 -0.03 -0.48 -0.04 7.19 6.31 1x5xA18 SER 29 H 0.13 0.26 0.19 -0.55 8.46 8.49 1x5xA18 SER 29 HA -0.16 0.18 0.96 -0.75 4.49 4.72 1x5xA18 SER 29 HB2 0.00 0.13 0.06 -0.04 3.95 4.11 1x5xA18 SER 29 HB3 -0.05 0.02 0.02 -0.04 3.93 3.88 1x5xA18 LYS 30 H 0.01 0.09 0.15 -0.55 8.42 8.11 1x5xA18 LYS 30 HA 0.26 0.16 0.66 -0.75 4.32 4.65 1x5xA18 LYS 30 HB2 0.29 0.01 0.07 -0.04 1.87 2.19 1x5xA18 LYS 30 HB3 0.20 -0.06 0.05 -0.04 1.79 1.94 1x5xA18 LYS 30 HG2 0.07 -0.05 -0.09 -0.04 1.46 1.34 1x5xA18 LYS 30 HG3 0.09 0.19 -0.12 -0.04 1.46 1.58 1x5xA18 LYS 30 HD2 0.11 -0.05 0.01 -0.04 1.69 1.72 1x5xA18 LYS 30 HD3 0.04 -0.03 0.03 -0.04 1.68 1.68 1x5xA18 LYS 30 HE2 0.04 0.04 -0.01 -0.04 2.99 3.02 1x5xA18 LYS 30 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.94 1x5xA18 PRO 31 HA 0.07 0.11 0.43 -0.51 4.44 4.53 1x5xA18 PRO 31 HB2 0.05 0.12 -0.05 -0.04 2.28 2.35 1x5xA18 PRO 31 HB3 0.07 0.14 -0.11 -0.04 2.02 2.07 1x5xA18 PRO 31 HG2 0.07 -0.03 -0.09 -0.04 2.03 1.94 1x5xA18 PRO 31 HG3 0.10 0.22 -0.19 -0.04 2.03 2.12 1x5xA18 PRO 31 HD2 0.16 0.02 0.09 -0.04 3.68 3.91 1x5xA18 PRO 31 HD3 0.26 0.16 0.14 -0.04 3.65 4.17 1x5xA18 SER 32 H 0.04 0.12 0.09 -0.55 8.46 8.16 1x5xA18 SER 32 HA 0.03 0.10 0.59 -0.75 4.49 4.45 1x5xA18 SER 32 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 1x5xA18 SER 32 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 1x5xA18 GLY 33 H 0.02 0.08 0.12 -0.55 8.43 8.10 1x5xA18 GLY 33 HA2 0.02 0.00 0.36 -0.51 4.01 3.88 1x5xA18 GLY 33 HA3 0.01 0.02 0.32 -0.51 4.01 3.86 1x5xA18 THR 34 H 0.02 0.00 -0.06 -0.55 8.28 7.69 1x5xA18 THR 34 HA 0.02 0.17 0.50 -0.75 4.39 4.32 1x5xA18 THR 34 HB 0.01 -0.07 -0.08 -0.04 4.32 4.14 1x5xA18 THR 34 HG23 0.05 0.00 -0.19 -0.04 1.22 1.05 1x5xA18 PRO 35 HA 0.00 0.13 0.53 -0.51 4.44 4.59 1x5xA18 PRO 35 HB2 -0.00 -0.01 -0.02 -0.04 2.28 2.20 1x5xA18 PRO 35 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 1x5xA18 PRO 35 HG2 -0.01 -0.11 -0.13 -0.04 2.03 1.75 1x5xA18 PRO 35 HG3 0.00 0.26 0.03 -0.04 2.03 2.27 1x5xA18 PRO 35 HD2 -0.00 -0.03 0.13 -0.04 3.68 3.73 1x5xA18 PRO 35 HD3 0.01 0.18 0.23 -0.04 3.65 4.02 1x5xA18 SER 36 H -0.02 0.02 -0.06 -0.55 8.46 7.87 1x5xA18 SER 36 HA -0.02 0.03 0.25 -0.75 4.49 4.00 1x5xA18 SER 36 HB2 -0.05 -0.03 0.04 -0.04 3.95 3.86 1x5xA18 SER 36 HB3 -0.03 -0.06 -0.24 -0.04 3.93 3.56 1x5xA18 ASP 37 H -0.02 0.12 0.04 -0.55 8.40 7.99 1x5xA18 ASP 37 HA -0.00 0.22 0.77 -0.75 4.63 4.87 1x5xA18 ASP 37 HB2 -0.01 -0.03 0.13 -0.04 2.71 2.76 1x5xA18 ASP 37 HB3 -0.01 0.03 0.28 -0.04 2.70 2.96 1x5xA18 GLU 38 H -0.00 0.30 -0.40 -0.55 8.60 7.94 1x5xA18 GLU 38 HA 0.01 -0.08 0.29 -0.75 4.29 3.75 1x5xA18 GLU 38 HB2 0.00 -0.02 -0.14 -0.04 2.09 1.90 1x5xA18 GLU 38 HB3 0.00 0.19 0.08 -0.04 1.99 2.22 1x5xA18 GLU 38 HG2 0.01 -0.09 0.04 -0.04 2.34 2.26 1x5xA18 GLU 38 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.28 1x5xA18 GLY 39 H 0.02 0.03 -0.01 -0.55 8.43 7.93 1x5xA18 GLY 39 HA2 0.02 -0.01 0.38 -0.51 4.01 3.90 1x5xA18 GLY 39 HA3 -0.01 0.21 0.70 -0.51 4.01 4.41 1x5xA18 ILE 40 H 0.05 0.21 0.15 -0.55 8.25 8.12 1x5xA18 ILE 40 HA -0.20 0.19 0.93 -0.75 4.18 4.34 1x5xA18 ILE 40 HB 0.01 -0.03 -0.00 -0.04 1.89 1.82 1x5xA18 ILE 40 HG12 -0.09 0.11 -0.25 -0.04 1.49 1.22 1x5xA18 ILE 40 HG13 -0.01 -0.19 -0.45 -0.04 1.21 0.52 1x5xA18 ILE 40 HG23 -0.49 0.06 -0.02 -0.04 0.93 0.43 1x5xA18 ILE 40 HD13 -0.00 -0.00 -0.08 -0.04 0.88 0.75 1x5xA18 SER 41 H -0.52 0.30 0.25 -0.55 8.46 7.96 1x5xA18 SER 41 HA 0.03 0.21 1.09 -0.75 4.49 5.07 1x5xA18 SER 41 HB2 -0.10 0.09 -0.02 -0.04 3.95 3.87 1x5xA18 SER 41 HB3 -0.19 -0.09 -0.15 -0.04 3.93 3.47 1x5xA18 TYR 42 H 0.42 0.36 0.26 -0.55 8.29 8.79 1x5xA18 TYR 42 HA 0.05 0.27 1.03 -0.75 4.56 5.16 1x5xA18 TYR 42 HB2 0.18 -0.02 -0.04 -0.04 3.06 3.14 1x5xA18 TYR 42 HB3 -0.22 -0.02 -0.24 -0.04 2.98 2.46 1x5xA18 TYR 42 HD2 0.27 0.03 -0.17 -0.04 7.15 7.23 1x5xA18 TYR 42 HE2 0.15 0.09 -0.17 -0.04 6.85 6.88 1x5xA18 ILE 43 H 0.09 0.99 0.36 -0.55 8.25 9.14 1x5xA18 ILE 43 HA 0.03 0.12 0.80 -0.75 4.18 4.37 1x5xA18 ILE 43 HB 0.00 -0.01 0.16 -0.04 1.89 2.00 1x5xA18 ILE 43 HG12 -0.00 0.05 -0.02 -0.04 1.49 1.47 1x5xA18 ILE 43 HG13 0.24 -0.11 -0.17 -0.04 1.21 1.13 1x5xA18 ILE 43 HG23 -0.03 0.09 -0.05 -0.04 0.93 0.89 1x5xA18 ILE 43 HD13 -0.17 0.00 -0.08 -0.04 0.88 0.60 1x5xA18 LEU 44 H 0.05 0.12 0.14 -0.55 8.37 8.14 1x5xA18 LEU 44 HA -0.13 0.19 0.80 -0.75 4.35 4.46 1x5xA18 LEU 44 HB2 -0.40 0.01 -0.03 -0.04 1.64 1.18 1x5xA18 LEU 44 HB3 0.06 -0.11 0.17 -0.04 1.64 1.72 1x5xA18 LEU 44 HG 0.38 0.13 -0.20 -0.04 1.64 1.91 1x5xA18 LEU 44 HD13 -0.09 0.00 -0.13 -0.04 0.93 0.67 1x5xA18 LEU 44 HD23 0.26 -0.02 -0.10 -0.04 0.89 0.99 1x5xA18 GLU 45 H 0.02 0.56 0.35 -0.55 8.60 8.98 1x5xA18 GLU 45 HA 0.11 0.25 0.89 -0.75 4.29 4.79 1x5xA18 GLU 45 HB2 -0.09 0.06 0.08 -0.04 2.09 2.10 1x5xA18 GLU 45 HB3 0.22 -0.06 -0.04 -0.04 1.99 2.07 1x5xA18 GLU 45 HG2 0.04 -0.04 -0.34 -0.04 2.34 1.96 1x5xA18 GLU 45 HG3 -0.03 0.03 -0.16 -0.04 2.34 2.15 1x5xA18 MET 46 H 0.19 0.35 0.28 -0.55 8.47 8.74 1x5xA18 MET 46 HA -0.08 0.35 0.86 -0.75 4.52 4.90 1x5xA18 MET 46 HB2 -0.64 0.00 -0.24 -0.04 2.15 1.23 1x5xA18 MET 46 HB3 -0.23 -0.01 0.01 -0.04 2.03 1.76 1x5xA18 MET 46 HG2 -0.52 -0.02 -0.33 -0.04 2.63 1.72 1x5xA18 MET 46 HG3 -1.28 0.08 -0.11 -0.04 2.56 1.21 1x5xA18 MET 46 HE3 -0.85 0.00 -0.15 -0.04 2.10 1.07 1x5xA18 GLU 47 H -0.44 0.55 0.31 -0.55 8.60 8.47 1x5xA18 GLU 47 HA -0.49 0.27 1.09 -0.75 4.29 4.41 1x5xA18 GLU 47 HB2 -3.31 -0.09 -0.12 -0.04 2.09 -1.48 1x5xA18 GLU 47 HB3 -1.00 0.00 0.06 -0.04 1.99 1.02 1x5xA18 GLU 47 HG2 -0.34 -0.03 0.02 -0.04 2.34 1.95 1x5xA18 GLU 47 HG3 -0.51 -0.03 -0.52 -0.04 2.34 1.23 1x5xA18 GLU 48 H -0.15 0.19 0.17 -0.55 8.60 8.27 1x5xA18 GLU 48 HA 0.23 0.18 0.55 -0.75 4.29 4.49 1x5xA18 GLU 48 HB2 0.02 -0.17 0.08 -0.04 2.09 1.97 1x5xA18 GLU 48 HB3 0.13 -0.15 0.19 -0.04 1.99 2.12 1x5xA18 GLU 48 HG2 -0.01 0.07 -0.03 -0.04 2.34 2.32 1x5xA18 GLU 48 HG3 -0.05 0.13 0.09 -0.04 2.34 2.46 1x5xA18 GLU 49 H 0.02 -0.01 0.14 -0.55 8.60 8.20 1x5xA18 GLU 49 HA -0.04 0.30 0.90 -0.75 4.29 4.70 1x5xA18 GLU 49 HB2 -0.06 0.07 -0.05 -0.04 2.09 2.01 1x5xA18 GLU 49 HB3 -0.07 -0.06 0.14 -0.04 1.99 1.96 1x5xA18 GLU 49 HG2 -0.04 -0.03 -0.13 -0.04 2.34 2.10 1x5xA18 GLU 49 HG3 -0.03 0.05 -0.20 -0.04 2.34 2.12 1x5xA18 THR 50 H -0.01 0.04 0.13 -0.55 8.28 7.90 1x5xA18 THR 50 HA -0.01 0.09 0.37 -0.75 4.39 4.09 1x5xA18 THR 50 HB 0.01 0.07 0.06 -0.04 4.32 4.41 1x5xA18 THR 50 HG23 -0.01 0.02 0.11 -0.04 1.22 1.30 1x5xA18 SER 51 H 0.02 -0.07 -0.14 -0.55 8.46 7.72 1x5xA18 SER 51 HA 0.02 0.26 0.88 -0.75 4.49 4.90 1x5xA18 SER 51 HB2 0.16 0.02 -0.07 -0.04 3.95 4.03 1x5xA18 SER 51 HB3 0.08 0.04 0.00 -0.04 3.93 4.01 1x5xA18 GLY 52 H 0.03 0.03 -0.09 -0.55 8.43 7.86 1x5xA18 GLY 52 HA2 -0.06 -0.08 0.25 -0.51 4.01 3.61 1x5xA18 GLY 52 HA3 -0.04 0.24 0.62 -0.51 4.01 4.32 1x5xA18 TYR 53 H 0.01 0.33 -0.24 -0.55 8.29 7.84 1x5xA18 TYR 53 HA -0.03 0.00 0.26 -0.75 4.56 4.04 1x5xA18 TYR 53 HB2 -0.03 -0.16 -0.56 -0.04 3.06 2.26 1x5xA18 TYR 53 HB3 -0.03 0.15 0.12 -0.04 2.98 3.18 1x5xA18 TYR 53 HD2 -0.02 -0.01 0.00 -0.04 7.15 7.08 1x5xA18 TYR 53 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.79 1x5xA18 GLY 54 H -0.03 -0.09 -0.54 -0.55 8.43 7.23 1x5xA18 GLY 54 HA2 0.01 -0.05 0.25 -0.51 4.01 3.71 1x5xA18 GLY 54 HA3 0.06 0.13 0.49 -0.51 4.01 4.18 1x5xA18 PHE 55 H 0.25 0.05 0.11 -0.55 8.34 8.20 1x5xA18 PHE 55 HA -0.03 0.19 0.53 -0.75 4.62 4.56 1x5xA18 PHE 55 HB2 -0.01 -0.03 0.08 -0.04 3.15 3.15 1x5xA18 PHE 55 HB3 -0.03 0.00 -0.13 -0.04 3.06 2.87 1x5xA18 PHE 55 HD2 -0.04 -0.06 -0.16 -0.04 7.28 6.97 1x5xA18 PHE 55 HE2 -0.07 0.13 -0.16 -0.04 7.38 7.24 1x5xA18 PHE 55 HZ -0.04 0.00 -0.17 -0.04 7.32 7.07 1x5xA18 LYS 56 H 0.08 0.32 0.28 -0.55 8.42 8.55 1x5xA18 LYS 56 HA 0.05 0.21 0.92 -0.75 4.32 4.75 1x5xA18 LYS 56 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 1x5xA18 LYS 56 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 1x5xA18 LYS 56 HG2 0.02 0.01 -0.71 -0.04 1.46 0.74 1x5xA18 LYS 56 HG3 -0.01 -0.04 -0.08 -0.04 1.46 1.29 1x5xA18 LYS 56 HD2 0.00 -0.07 -0.00 -0.04 1.69 1.57 1x5xA18 LYS 56 HD3 0.03 0.04 0.05 -0.04 1.68 1.76 1x5xA18 LYS 56 HE2 0.07 0.07 -0.08 -0.04 2.99 3.01 1x5xA18 LYS 56 HE3 0.05 -0.12 -0.01 -0.04 2.99 2.88 1x5xA18 PRO 57 HA 0.03 0.03 0.53 -0.51 4.44 4.53 1x5xA18 PRO 57 HB2 -0.02 0.06 -0.07 -0.04 2.28 2.21 1x5xA18 PRO 57 HB3 -0.02 0.00 0.03 -0.04 2.02 1.99 1x5xA18 PRO 57 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 1x5xA18 PRO 57 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 1x5xA18 PRO 57 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 1x5xA18 PRO 57 HD3 0.02 0.17 0.21 -0.04 3.65 4.01 1x5xA18 LYS 58 H 0.05 0.19 0.32 -0.55 8.42 8.42 1x5xA18 LYS 58 HA 0.07 0.21 0.98 -0.75 4.32 4.82 1x5xA18 LYS 58 HB2 0.19 0.14 0.16 -0.04 1.87 2.32 1x5xA18 LYS 58 HB3 0.31 -0.10 0.02 -0.04 1.79 1.98 1x5xA18 LYS 58 HG2 0.15 -0.02 0.04 -0.04 1.46 1.59 1x5xA18 LYS 58 HG3 0.08 0.11 -0.10 -0.04 1.46 1.51 1x5xA18 LYS 58 HD2 0.02 0.07 -0.07 -0.04 1.69 1.66 1x5xA18 LYS 58 HD3 0.11 -0.01 -0.05 -0.04 1.68 1.69 1x5xA18 LYS 58 HE2 -0.12 -0.05 -0.07 -0.04 2.99 2.71 1x5xA18 LYS 58 HE3 0.10 -0.05 -0.04 -0.04 2.99 2.96 1x5xA18 TYR 59 H -0.01 0.13 0.32 -0.55 8.29 8.19 1x5xA18 TYR 59 HA -0.45 0.24 0.93 -0.75 4.56 4.53 1x5xA18 TYR 59 HB2 -1.77 0.03 0.01 -0.04 3.06 1.29 1x5xA18 TYR 59 HB3 -0.36 -0.18 0.20 -0.04 2.98 2.59 1x5xA18 TYR 59 HD2 -0.37 0.08 0.05 -0.04 7.15 6.87 1x5xA18 TYR 59 HE2 0.40 0.11 0.05 -0.04 6.85 7.37 1x5xA18 ASP 60 H -1.17 0.12 0.01 -0.55 8.40 6.82 1x5xA18 ASP 60 HA -0.28 0.10 0.44 -0.75 4.63 4.13 1x5xA18 ASP 60 HB2 -0.14 0.18 -0.15 -0.04 2.71 2.57 1x5xA18 ASP 60 HB3 -0.16 -0.01 0.02 -0.04 2.70 2.50 1x5xA18 GLY 61 H -0.59 0.33 0.23 -0.55 8.43 7.85 1x5xA18 GLY 61 HA2 -0.10 0.21 0.71 -0.51 4.01 4.32 1x5xA18 GLY 61 HA3 -0.16 0.01 0.38 -0.51 4.01 3.73 1x5xA18 GLU 62 H 0.08 0.18 0.11 -0.55 8.60 8.42 1x5xA18 GLU 62 HA 0.13 0.24 0.88 -0.75 4.29 4.79 1x5xA18 GLU 62 HB2 0.05 0.01 0.13 -0.04 2.09 2.25 1x5xA18 GLU 62 HB3 0.02 0.01 -0.03 -0.04 1.99 1.94 1x5xA18 GLU 62 HG2 0.04 0.01 0.05 -0.04 2.34 2.40 1x5xA18 GLU 62 HG3 0.07 -0.01 -0.00 -0.04 2.34 2.36 1x5xA18 ASP 63 H 0.40 0.15 -0.37 -0.55 8.40 8.03 1x5xA18 ASP 63 HA 0.08 0.24 1.04 -0.75 4.63 5.24 1x5xA18 ASP 63 HB2 0.24 0.20 0.09 -0.04 2.71 3.20 1x5xA18 ASP 63 HB3 0.03 -0.00 0.12 -0.04 2.70 2.81 1x5xA18 LEU 64 H -0.21 0.17 0.13 -0.55 8.37 7.91 1x5xA18 LEU 64 HA -1.05 0.17 0.65 -0.75 4.35 3.37 1x5xA18 LEU 64 HB2 -0.43 -0.03 0.18 -0.04 1.64 1.32 1x5xA18 LEU 64 HB3 -0.72 0.35 0.25 -0.04 1.64 1.48 1x5xA18 LEU 64 HG -0.12 -0.03 0.01 -0.04 1.64 1.46 1x5xA18 LEU 64 HD13 -0.12 -0.02 0.08 -0.04 0.93 0.83 1x5xA18 LEU 64 HD23 -0.16 0.01 -0.23 -0.04 0.89 0.47 1x5xA18 ALA 65 H -0.51 0.20 -0.60 -0.55 8.40 6.94 1x5xA18 ALA 65 HA -1.23 0.12 0.48 -0.75 4.34 2.96 1x5xA18 ALA 65 HB3 -0.34 0.02 -0.00 -0.04 1.41 1.04 1x5xA18 TYR 66 H -0.00 0.39 0.24 -0.55 8.29 8.37 1x5xA18 TYR 66 HA -0.25 0.11 0.59 -0.75 4.56 4.26 1x5xA18 TYR 66 HB2 -1.35 0.09 -0.17 -0.04 3.06 1.58 1x5xA18 TYR 66 HB3 0.03 -0.02 -0.09 -0.04 2.98 2.86 1x5xA18 TYR 66 HD2 -0.02 0.00 -0.03 -0.04 7.15 7.07 1x5xA18 TYR 66 HE2 0.21 0.03 -0.08 -0.04 6.85 6.97 1x5xA18 THR 67 H -0.68 0.19 0.07 -0.55 8.28 7.32 1x5xA18 THR 67 HA -0.27 0.25 1.02 -0.75 4.39 4.64 1x5xA18 THR 67 HB -0.26 -0.01 0.14 -0.04 4.32 4.15 1x5xA18 THR 67 HG23 -0.31 0.03 -0.11 -0.04 1.22 0.79 1x5xA18 VAL 68 H -0.26 0.53 0.18 -0.55 8.24 8.14 1x5xA18 VAL 68 HA -0.13 0.07 0.40 -0.75 4.13 3.71 1x5xA18 VAL 68 HB 0.12 -0.18 0.06 -0.04 2.12 2.08 1x5xA18 VAL 68 HG13 0.31 0.06 -0.09 -0.04 0.97 1.21 1x5xA18 VAL 68 HG23 0.19 0.03 -0.02 -0.04 0.95 1.11 1x5xA18 LYS 69 H 0.14 0.24 0.21 -0.55 8.42 8.46 1x5xA18 LYS 69 HA 0.14 0.29 0.89 -0.75 4.32 4.89 1x5xA18 LYS 69 HB2 0.09 0.01 0.05 -0.04 1.87 1.98 1x5xA18 LYS 69 HB3 0.08 -0.07 0.13 -0.04 1.79 1.89 1x5xA18 LYS 69 HG2 0.03 -0.07 -0.00 -0.04 1.46 1.38 1x5xA18 LYS 69 HG3 0.03 0.21 -0.53 -0.04 1.46 1.13 1x5xA18 LYS 69 HD2 -0.00 0.17 -0.01 -0.04 1.69 1.81 1x5xA18 LYS 69 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.63 1x5xA18 LYS 69 HE2 -0.12 -0.04 -0.06 -0.04 2.99 2.74 1x5xA18 LYS 69 HE3 -0.06 -0.03 0.01 -0.04 2.99 2.86 1x5xA18 ASN 70 H 0.10 0.13 0.18 -0.55 8.53 8.39 1x5xA18 ASN 70 HA 0.06 -0.01 0.41 -0.75 4.76 4.47 1x5xA18 ASN 70 HB2 0.06 0.11 -0.28 -0.04 2.88 2.73 1x5xA18 ASN 70 HB3 0.03 0.01 0.27 -0.04 2.79 3.07 1x5xA18 ASN 70 HD21 0.04 0.04 0.01 -0.04 7.03 7.07 1x5xA18 ASN 70 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 1x5xA18 LEU 71 H 0.08 0.09 0.07 -0.55 8.37 8.05 1x5xA18 LEU 71 HA 0.05 0.22 0.70 -0.75 4.35 4.56 1x5xA18 LEU 71 HB2 0.09 -0.07 -0.32 -0.04 1.64 1.29 1x5xA18 LEU 71 HB3 0.17 -0.01 -0.05 -0.04 1.64 1.71 1x5xA18 LEU 71 HG 0.09 -0.08 -1.10 -0.04 1.64 0.51 1x5xA18 LEU 71 HD13 0.14 -0.05 -0.55 -0.04 0.93 0.43 1x5xA18 LEU 71 HD23 -0.09 0.06 -0.20 -0.04 0.89 0.62 1x5xA18 ARG 72 H 0.26 0.24 0.09 -0.55 8.46 8.49 1x5xA18 ARG 72 HA 0.07 0.14 0.96 -0.75 4.34 4.75 1x5xA18 ARG 72 HB2 0.15 -0.06 -0.02 -0.04 1.90 1.94 1x5xA18 ARG 72 HB3 0.05 0.17 -0.06 -0.04 1.80 1.92 1x5xA18 ARG 72 HG2 0.05 -0.00 0.01 -0.04 1.67 1.68 1x5xA18 ARG 72 HG3 0.07 0.13 -0.20 -0.04 1.67 1.63 1x5xA18 ARG 72 HD2 0.15 -0.03 -0.14 -0.04 3.22 3.16 1x5xA18 ARG 72 HD3 0.07 -0.01 -0.04 -0.04 3.22 3.20 1x5xA18 ARG 73 H 0.02 0.04 0.10 -0.55 8.46 8.06 1x5xA18 ARG 73 HA -0.02 0.14 0.48 -0.75 4.34 4.19 1x5xA18 ARG 73 HB2 -0.02 0.13 -0.07 -0.04 1.90 1.90 1x5xA18 ARG 73 HB3 -0.00 -0.11 0.03 -0.04 1.80 1.67 1x5xA18 ARG 73 HG2 -0.00 0.01 0.02 -0.04 1.67 1.65 1x5xA18 ARG 73 HG3 -0.01 0.07 0.00 -0.04 1.67 1.70 1x5xA18 ARG 73 HD2 0.01 -0.00 0.02 -0.04 3.22 3.20 1x5xA18 ARG 73 HD3 0.01 -0.04 0.05 -0.04 3.22 3.19 1x5xA18 SER 74 H -0.03 0.64 0.16 -0.55 8.46 8.68 1x5xA18 SER 74 HA -0.03 0.12 0.36 -0.75 4.49 4.19 1x5xA18 SER 74 HB2 -0.02 0.04 -0.02 -0.04 3.95 3.91 1x5xA18 SER 74 HB3 -0.03 -0.02 0.27 -0.04 3.93 4.11 1x5xA18 THR 75 H -0.05 0.10 0.09 -0.55 8.28 7.87 1x5xA18 THR 75 HA -0.15 0.06 0.68 -0.75 4.39 4.23 1x5xA18 THR 75 HB -0.12 0.04 -0.13 -0.04 4.32 4.07 1x5xA18 THR 75 HG23 -0.43 -0.05 0.04 -0.04 1.22 0.74 1x5xA18 LYS 76 H -0.26 0.11 0.18 -0.55 8.42 7.89 1x5xA18 LYS 76 HA -0.06 0.36 1.00 -0.75 4.32 4.86 1x5xA18 LYS 76 HB2 -0.04 0.06 0.12 -0.04 1.87 1.97 1x5xA18 LYS 76 HB3 -0.07 -0.04 0.06 -0.04 1.79 1.70 1x5xA18 LYS 76 HG2 -0.19 -0.05 -0.03 -0.04 1.46 1.15 1x5xA18 LYS 76 HG3 -0.07 0.02 -0.11 -0.04 1.46 1.26 1x5xA18 LYS 76 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.59 1x5xA18 LYS 76 HD3 -0.07 0.01 0.02 -0.04 1.68 1.60 1x5xA18 LYS 76 HE2 -0.15 -0.03 0.12 -0.04 2.99 2.89 1x5xA18 LYS 76 HE3 -0.12 -0.06 0.04 -0.04 2.99 2.81 1x5xA18 TYR 77 H 0.12 0.38 0.29 -0.55 8.29 8.53 1x5xA18 TYR 77 HA -0.05 0.15 0.66 -0.75 4.56 4.56 1x5xA18 TYR 77 HB2 0.21 -0.04 -0.15 -0.04 3.06 3.03 1x5xA18 TYR 77 HB3 -0.17 0.05 -0.15 -0.04 2.98 2.66 1x5xA18 TYR 77 HD2 0.01 0.04 -0.11 -0.04 7.15 7.05 1x5xA18 TYR 77 HE2 -0.00 -0.14 -0.03 -0.04 6.85 6.64 1x5xA18 LYS 78 H 0.01 0.46 0.26 -0.55 8.42 8.60 1x5xA18 LYS 78 HA 0.10 0.33 1.10 -0.75 4.32 5.10 1x5xA18 LYS 78 HB2 0.05 -0.03 0.16 -0.04 1.87 2.02 1x5xA18 LYS 78 HB3 0.21 0.04 0.02 -0.04 1.79 2.03 1x5xA18 LYS 78 HG2 0.04 0.04 -0.10 -0.04 1.46 1.40 1x5xA18 LYS 78 HG3 0.02 -0.12 -0.18 -0.04 1.46 1.15 1x5xA18 LYS 78 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 1x5xA18 LYS 78 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1x5xA18 LYS 78 HE2 0.11 -0.01 -0.05 -0.04 2.99 3.01 1x5xA18 LYS 78 HE3 0.04 0.02 -0.08 -0.04 2.99 2.93 1x5xA18 PHE 79 H 0.21 0.67 0.33 -0.55 8.34 9.00 1x5xA18 PHE 79 HA 0.24 0.33 1.06 -0.75 4.62 5.49 1x5xA18 PHE 79 HB2 0.10 0.00 -0.03 -0.04 3.15 3.19 1x5xA18 PHE 79 HB3 0.12 -0.04 -0.05 -0.04 3.06 3.04 1x5xA18 PHE 79 HD2 0.19 0.07 -0.19 -0.04 7.28 7.31 1x5xA18 PHE 79 HE2 0.20 -0.02 -0.21 -0.04 7.38 7.30 1x5xA18 PHE 79 HZ 0.07 -0.03 -0.18 -0.04 7.32 7.13 1x5xA18 LYS 80 H 0.14 0.44 0.20 -0.55 8.42 8.65 1x5xA18 LYS 80 HA -0.02 0.16 0.65 -0.75 4.32 4.35 1x5xA18 LYS 80 HB2 -0.18 0.15 -0.11 -0.04 1.87 1.69 1x5xA18 LYS 80 HB3 -0.27 0.02 -0.33 -0.04 1.79 1.17 1x5xA18 LYS 80 HG2 -0.53 -0.06 -0.08 -0.04 1.46 0.74 1x5xA18 LYS 80 HG3 -0.24 -0.02 -0.16 -0.04 1.46 1.01 1x5xA18 LYS 80 HD2 -0.32 0.00 -0.10 -0.04 1.69 1.23 1x5xA18 LYS 80 HD3 -0.52 0.07 -0.11 -0.04 1.68 1.09 1x5xA18 LYS 80 HE2 -1.47 0.01 -0.09 -0.04 2.99 1.39 1x5xA18 LYS 80 HE3 -1.80 -0.06 -0.14 -0.04 2.99 0.94 1x5xA18 VAL 81 H -0.06 0.21 0.09 -0.55 8.24 7.93 1x5xA18 VAL 81 HA -0.27 0.12 0.68 -0.75 4.13 3.91 1x5xA18 VAL 81 HB -0.18 -0.02 0.04 -0.04 2.12 1.91 1x5xA18 VAL 81 HG13 0.00 0.07 -0.12 -0.04 0.97 0.88 1x5xA18 VAL 81 HG23 -0.92 -0.01 -0.18 -0.04 0.95 -0.20 1x5xA18 ILE 82 H -0.11 0.56 0.22 -0.55 8.25 8.38 1x5xA18 ILE 82 HA -0.01 0.20 0.98 -0.75 4.18 4.59 1x5xA18 ILE 82 HB -0.04 0.13 0.21 -0.04 1.89 2.15 1x5xA18 ILE 82 HG12 -0.06 0.06 -0.08 -0.04 1.49 1.37 1x5xA18 ILE 82 HG13 -0.09 -0.08 -0.39 -0.04 1.21 0.61 1x5xA18 ILE 82 HG23 0.01 0.00 -0.18 -0.04 0.93 0.71 1x5xA18 ILE 82 HD13 -0.10 -0.00 -0.07 -0.04 0.88 0.67 1x5xA18 ALA 83 H 0.05 0.31 0.12 -0.55 8.40 8.33 1x5xA18 ALA 83 HA -0.11 0.16 0.93 -0.75 4.34 4.56 1x5xA18 ALA 83 HB3 0.05 0.03 0.07 -0.04 1.41 1.51 1x5xA18 TYR 84 H -0.25 0.63 0.40 -0.55 8.29 8.53 1x5xA18 TYR 84 HA -0.07 0.09 1.00 -0.75 4.56 4.83 1x5xA18 TYR 84 HB2 -0.06 -0.04 0.00 -0.04 3.06 2.93 1x5xA18 TYR 84 HB3 -0.07 -0.01 -0.24 -0.04 2.98 2.62 1x5xA18 TYR 84 HD2 -0.07 0.14 -0.33 -0.04 7.15 6.86 1x5xA18 TYR 84 HE2 -0.06 -0.02 -0.34 -0.04 6.85 6.38 1x5xA18 ASN 85 H 0.16 1.19 0.47 -0.55 8.53 9.80 1x5xA18 ASN 85 HA -0.31 0.20 1.09 -0.75 4.76 4.99 1x5xA18 ASN 85 HB2 -0.04 0.05 0.09 -0.04 2.88 2.94 1x5xA18 ASN 85 HB3 -0.00 -0.21 0.09 -0.04 2.79 2.62 1x5xA18 ASN 85 HD21 -0.03 -0.17 0.07 -0.04 7.03 6.87 1x5xA18 ASN 85 HD22 -0.05 0.07 0.08 -0.04 7.74 7.80 1x5xA18 SER 86 H -0.05 0.19 0.15 -0.55 8.46 8.20 1x5xA18 SER 86 HA 0.21 0.08 0.26 -0.75 4.49 4.28 1x5xA18 SER 86 HB2 0.03 0.02 0.11 -0.04 3.95 4.07 1x5xA18 SER 86 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 1x5xA18 GLU 87 H 0.03 -0.12 -0.66 -0.55 8.60 7.31 1x5xA18 GLU 87 HA 0.02 0.12 0.54 -0.75 4.29 4.21 1x5xA18 GLU 87 HB2 0.01 -0.08 0.04 -0.04 2.09 2.02 1x5xA18 GLU 87 HB3 0.01 0.02 -0.07 -0.04 1.99 1.92 1x5xA18 GLU 87 HG2 0.01 0.03 -0.04 -0.04 2.34 2.29 1x5xA18 GLU 87 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.24 1x5xA18 GLY 88 H 0.07 0.11 0.10 -0.55 8.43 8.17 1x5xA18 GLY 88 HA2 0.03 0.10 0.41 -0.51 4.01 4.04 1x5xA18 GLY 88 HA3 0.02 0.03 0.33 -0.51 4.01 3.89 1x5xA18 LYS 89 H 0.01 0.17 0.18 -0.55 8.42 8.23 1x5xA18 LYS 89 HA 0.13 0.03 1.09 -0.75 4.32 4.81 1x5xA18 LYS 89 HB2 0.04 0.07 0.06 -0.04 1.87 2.00 1x5xA18 LYS 89 HB3 -0.04 -0.04 -0.01 -0.04 1.79 1.66 1x5xA18 LYS 89 HG2 -0.04 -0.05 0.02 -0.04 1.46 1.35 1x5xA18 LYS 89 HG3 -0.01 0.01 -0.13 -0.04 1.46 1.29 1x5xA18 LYS 89 HD2 -0.02 0.17 -0.08 -0.04 1.69 1.72 1x5xA18 LYS 89 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 1x5xA18 LYS 89 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1x5xA18 LYS 89 HE3 -0.06 -0.04 -0.03 -0.04 2.99 2.82 1x5xA18 SER 90 H 0.04 0.42 0.27 -0.55 8.46 8.64 1x5xA18 SER 90 HA 0.01 0.16 0.97 -0.75 4.49 4.87 1x5xA18 SER 90 HB2 0.01 0.10 0.14 -0.04 3.95 4.16 1x5xA18 SER 90 HB3 0.01 0.11 0.19 -0.04 3.93 4.19 1x5xA18 ASN 91 H 0.00 0.08 0.15 -0.55 8.53 8.22 1x5xA18 ASN 91 HA -0.01 0.10 0.55 -0.75 4.76 4.64 1x5xA18 ASN 91 HB2 -0.01 0.10 0.11 -0.04 2.88 3.03 1x5xA18 ASN 91 HB3 -0.01 -0.06 0.12 -0.04 2.79 2.81 1x5xA18 ASN 91 HD21 -0.00 0.03 0.00 -0.04 7.03 7.02 1x5xA18 ASN 91 HD22 0.01 -0.09 0.01 -0.04 7.74 7.62 1x5xA18 PRO 92 HA -0.04 0.09 0.55 -0.51 4.44 4.53 1x5xA18 PRO 92 HB2 -0.13 0.12 -0.03 -0.04 2.28 2.21 1x5xA18 PRO 92 HB3 -0.11 -0.02 0.02 -0.04 2.02 1.87 1x5xA18 PRO 92 HG2 -0.07 0.02 0.03 -0.04 2.03 1.97 1x5xA18 PRO 92 HG3 -0.08 0.01 0.05 -0.04 2.03 1.98 1x5xA18 PRO 92 HD2 -0.03 0.06 0.21 -0.04 3.68 3.87 1x5xA18 PRO 92 HD3 -0.03 0.14 0.24 -0.04 3.65 3.96 1x5xA18 SER 93 H -0.05 0.22 0.11 -0.55 8.46 8.19 1x5xA18 SER 93 HA -0.01 0.18 0.72 -0.75 4.49 4.63 1x5xA18 SER 93 HB2 0.01 0.10 0.05 -0.04 3.95 4.06 1x5xA18 SER 93 HB3 -0.01 -0.14 0.03 -0.04 3.93 3.77 1x5xA18 GLU 94 H 0.00 0.11 0.14 -0.55 8.60 8.31 1x5xA18 GLU 94 HA -0.02 0.05 0.44 -0.75 4.29 4.01 1x5xA18 GLU 94 HB2 0.01 -0.07 0.16 -0.04 2.09 2.15 1x5xA18 GLU 94 HB3 -0.00 0.08 -0.03 -0.04 1.99 2.00 1x5xA18 GLU 94 HG2 -0.00 0.02 0.05 -0.04 2.34 2.36 1x5xA18 GLU 94 HG3 0.01 -0.01 0.08 -0.04 2.34 2.38 1x5xA18 VAL 95 H -0.02 0.08 0.20 -0.55 8.24 7.95 1x5xA18 VAL 95 HA -0.03 0.23 0.69 -0.75 4.13 4.26 1x5xA18 VAL 95 HB 0.02 -0.07 0.17 -0.04 2.12 2.20 1x5xA18 VAL 95 HG13 0.15 0.03 -0.12 -0.04 0.97 0.99 1x5xA18 VAL 95 HG23 -0.14 0.01 -0.02 -0.04 0.95 0.76 1x5xA18 VAL 96 H 0.01 0.61 0.46 -0.55 8.24 8.77 1x5xA18 VAL 96 HA -0.10 0.13 0.86 -0.75 4.13 4.26 1x5xA18 VAL 96 HB -0.36 -0.03 0.15 -0.04 2.12 1.84 1x5xA18 VAL 96 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 1x5xA18 VAL 96 HG23 -0.17 0.03 0.01 -0.04 0.95 0.78 1x5xA18 GLU 97 H -0.36 0.21 0.24 -0.55 8.60 8.14 1x5xA18 GLU 97 HA -0.09 0.33 1.12 -0.75 4.29 4.90 1x5xA18 GLU 97 HB2 -0.06 -0.03 -0.08 -0.04 2.09 1.89 1x5xA18 GLU 97 HB3 -0.05 -0.02 -0.03 -0.04 1.99 1.84 1x5xA18 GLU 97 HG2 0.02 -0.00 0.09 -0.04 2.34 2.41 1x5xA18 GLU 97 HG3 0.01 0.02 -0.11 -0.04 2.34 2.22 1x5xA18 PHE 98 H 0.15 0.39 0.34 -0.55 8.34 8.67 1x5xA18 PHE 98 HA 0.06 0.13 0.67 -0.75 4.62 4.72 1x5xA18 PHE 98 HB2 0.20 0.01 -0.10 -0.04 3.15 3.21 1x5xA18 PHE 98 HB3 0.06 -0.01 0.06 -0.04 3.06 3.13 1x5xA18 PHE 98 HD2 0.02 -0.04 -0.01 -0.04 7.28 7.21 1x5xA18 PHE 98 HE2 0.01 -0.00 -0.13 -0.04 7.38 7.22 1x5xA18 PHE 98 HZ 0.04 0.05 -0.06 -0.04 7.32 7.31 1x5xA18 THR 99 H 0.18 0.24 0.19 -0.55 8.28 8.35 1x5xA18 THR 99 HA 0.07 0.30 0.88 -0.75 4.39 4.88 1x5xA18 THR 99 HB 0.05 -0.04 -0.02 -0.04 4.32 4.27 1x5xA18 THR 99 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 1x5xA18 THR 100 H 0.00 0.18 0.24 -0.55 8.28 8.16 1x5xA18 THR 100 HA -0.11 0.13 0.78 -0.75 4.39 4.44 1x5xA18 THR 100 HB -0.10 0.17 0.27 -0.04 4.32 4.63 1x5xA18 THR 100 HG23 0.10 0.02 -0.07 -0.04 1.22 1.23 1x5xA18 CYS 101 H -0.18 0.17 -0.17 -0.55 8.50 7.77 1x5xA18 CYS 101 HA -0.08 0.11 0.32 -0.75 4.58 4.18 1x5xA18 CYS 101 HB2 -0.15 -0.11 -0.03 -0.04 2.97 2.64 1x5xA18 CYS 101 HB3 -0.07 -0.07 0.05 -0.04 2.97 2.83 1x5xA18 PRO 102 HA -0.03 0.13 0.63 -0.51 4.44 4.67 1x5xA18 PRO 102 HB2 -0.02 0.31 0.04 -0.04 2.28 2.57 1x5xA18 PRO 102 HB3 -0.02 0.02 0.14 -0.04 2.02 2.12 1x5xA18 PRO 102 HG2 -0.02 0.04 0.08 -0.04 2.03 2.08 1x5xA18 PRO 102 HG3 -0.02 0.05 0.10 -0.04 2.03 2.11 1x5xA18 PRO 102 HD2 -0.04 0.04 0.22 -0.04 3.68 3.86 1x5xA18 PRO 102 HD3 -0.04 0.15 0.22 -0.04 3.65 3.95 1x5xA18 ASP 103 H -0.03 0.11 -0.02 -0.55 8.40 7.91 1x5xA18 ASP 103 HA -0.01 -0.03 0.34 -0.75 4.63 4.17 1x5xA18 ASP 103 HB2 -0.02 -0.08 -0.38 -0.04 2.71 2.19 1x5xA18 ASP 103 HB3 -0.01 0.17 0.37 -0.04 2.70 3.19 1x5xA18 SER 104 H -0.01 0.71 -0.13 -0.55 8.46 8.49 1x5xA18 SER 104 HA -0.00 0.21 0.84 -0.75 4.49 4.78 1x5xA18 SER 104 HB2 -0.00 0.03 0.10 -0.04 3.95 4.04 1x5xA18 SER 104 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.85 1x5xA18 GLY 105 H -0.00 0.38 0.19 -0.55 8.43 8.45 1x5xA18 GLY 105 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 1x5xA18 GLY 105 HA3 -0.00 0.03 0.36 -0.51 4.01 3.89 1x5xA18 PRO 106 HA -0.00 0.12 0.51 -0.51 4.44 4.56 1x5xA18 PRO 106 HB2 -0.00 0.00 -0.03 -0.04 2.28 2.21 1x5xA18 PRO 106 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 1x5xA18 PRO 106 HG2 -0.00 0.01 0.10 -0.04 2.03 2.09 1x5xA18 PRO 106 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1x5xA18 PRO 106 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 1x5xA18 PRO 106 HD3 -0.00 0.14 0.20 -0.04 3.65 3.95 1x5xA18 SER 107 H -0.00 0.07 -0.02 -0.55 8.46 7.96 1x5xA18 SER 107 HA -0.00 -0.03 0.39 -0.75 4.49 4.10 1x5xA18 SER 107 HB2 -0.00 0.00 -0.01 -0.04 3.95 3.90 1x5xA18 SER 107 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 1x5xA18 SER 108 H 0.00 0.02 0.14 -0.55 8.46 8.07 1x5xA18 SER 108 HA 0.00 -0.11 0.41 -0.75 4.49 4.04 1x5xA18 SER 108 HB2 0.00 0.16 -0.33 -0.04 3.95 3.74 1x5xA18 SER 108 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 1x5xA18 GLY 109 H 0.00 0.01 0.04 -0.55 8.43 7.94 1x5xA18 GLY 109 HA2 0.00 0.27 0.58 -0.51 4.01 4.36 1x5xA18 GLY 109 HA3 0.00 0.07 0.13 -0.51 4.01 3.71