============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 3 0.900 -33.055 1.183 -15.614 -99.200 -91.000 HIS 8 0.900 -26.541 -4.494 -3.076 -99.200 -91.000 TYR 48 0.840 10.901 -4.682 -0.131 -99.200 -91.000 HIS 79 0.900 -4.210 -10.085 -14.156 -99.200 -91.000 TRP 91 1.040 -5.052 5.833 -8.583 -99.200 -91.000 TRP6 91 1.020 -5.656 7.155 -10.479 -99.200 -91.000 HIS 108 0.900 7.580 -1.429 -6.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9lA19 MET 1 HA 0.03 -0.06 0.19 -0.75 4.52 3.93 1x9lA19 MET 1 HB2 0.02 0.01 -0.03 -0.04 2.15 2.11 1x9lA19 MET 1 HB3 0.02 -0.06 0.03 -0.04 2.03 1.98 1x9lA19 MET 1 HG2 0.02 -0.01 0.05 -0.04 2.63 2.64 1x9lA19 MET 1 HG3 0.01 0.01 0.03 -0.04 2.56 2.57 1x9lA19 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 1x9lA19 GLY 2 H 0.03 0.06 0.08 -0.55 8.43 8.05 1x9lA19 GLY 2 HA2 0.02 -0.03 0.30 -0.51 4.01 3.80 1x9lA19 GLY 2 HA3 0.03 0.03 0.31 -0.51 4.01 3.88 1x9lA19 HIS 3 H 0.05 0.14 -0.17 -0.55 8.41 7.88 1x9lA19 HIS 3 HA 0.00 0.06 0.56 -0.75 4.63 4.51 1x9lA19 HIS 3 HB2 0.00 0.14 -0.07 -0.04 3.26 3.29 1x9lA19 HIS 3 HB3 0.00 0.03 -0.11 -0.04 3.20 3.08 1x9lA19 HIS 3 HD2 0.00 0.02 0.04 -0.04 6.97 6.99 1x9lA19 HIS 3 HE1 0.00 -0.02 -0.11 -0.04 7.75 7.58 1x9lA19 THR 4 H -0.42 0.43 0.19 -0.55 8.28 7.94 1x9lA19 THR 4 HA -0.40 0.09 0.32 -0.75 4.39 3.64 1x9lA19 THR 4 HB -0.11 -0.03 -0.04 -0.04 4.32 4.10 1x9lA19 THR 4 HG23 -0.08 0.00 0.00 -0.04 1.22 1.11 1x9lA19 MET 5 H -0.15 0.30 0.16 -0.55 8.47 8.23 1x9lA19 MET 5 HA -0.05 0.10 0.55 -0.75 4.52 4.36 1x9lA19 MET 5 HB2 0.02 0.07 0.12 -0.04 2.15 2.32 1x9lA19 MET 5 HB3 -0.02 0.05 -0.07 -0.04 2.03 1.95 1x9lA19 MET 5 HG2 -0.02 -0.12 -0.06 -0.04 2.63 2.39 1x9lA19 MET 5 HG3 0.03 0.12 -0.11 -0.04 2.56 2.55 1x9lA19 MET 5 HE3 0.12 -0.01 -0.04 -0.04 2.10 2.13 1x9lA19 PRO 6 HA 0.02 0.11 0.62 -0.51 4.44 4.68 1x9lA19 PRO 6 HB2 0.09 0.03 0.03 -0.04 2.28 2.40 1x9lA19 PRO 6 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1x9lA19 PRO 6 HG2 0.09 0.04 -0.05 -0.04 2.03 2.06 1x9lA19 PRO 6 HG3 0.03 0.04 0.03 -0.04 2.03 2.08 1x9lA19 PRO 6 HD2 0.02 0.11 0.22 -0.04 3.68 3.99 1x9lA19 PRO 6 HD3 -0.00 0.12 0.12 -0.04 3.65 3.85 1x9lA19 ALA 7 H 0.09 0.32 0.22 -0.55 8.40 8.48 1x9lA19 ALA 7 HA 0.02 0.09 0.38 -0.75 4.34 4.08 1x9lA19 ALA 7 HB3 0.01 0.03 0.00 -0.04 1.41 1.41 1x9lA19 HIS 8 H -0.25 0.35 0.16 -0.55 8.41 8.12 1x9lA19 HIS 8 HA 0.00 0.04 0.55 -0.75 4.63 4.47 1x9lA19 HIS 8 HB2 0.00 0.05 0.07 -0.04 3.26 3.34 1x9lA19 HIS 8 HB3 0.00 0.09 -0.10 -0.04 3.20 3.14 1x9lA19 HIS 8 HD2 0.00 0.24 -0.22 -0.04 6.97 6.95 1x9lA19 HIS 8 HE1 0.00 0.00 -0.09 -0.04 7.75 7.62 1x9lA19 THR 9 H 0.07 0.09 0.13 -0.55 8.28 8.02 1x9lA19 THR 9 HA -0.03 0.06 0.45 -0.75 4.39 4.12 1x9lA19 THR 9 HB 0.04 0.01 0.08 -0.04 4.32 4.41 1x9lA19 THR 9 HG23 0.01 0.04 0.06 -0.04 1.22 1.28 1x9lA19 PRO 10 HA 0.01 0.13 0.51 -0.51 4.44 4.58 1x9lA19 PRO 10 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.23 1x9lA19 PRO 10 HB3 -0.04 0.03 0.11 -0.04 2.02 2.08 1x9lA19 PRO 10 HG2 -0.01 -0.02 0.00 -0.04 2.03 1.97 1x9lA19 PRO 10 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 1x9lA19 PRO 10 HD2 -0.02 0.04 0.25 -0.04 3.68 3.90 1x9lA19 PRO 10 HD3 -0.07 0.19 0.24 -0.04 3.65 3.96 1x9lA19 PRO 11 HA 0.03 0.13 0.34 -0.51 4.44 4.43 1x9lA19 PRO 11 HB2 0.02 -0.01 0.14 -0.04 2.28 2.39 1x9lA19 PRO 11 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 1x9lA19 PRO 11 HG2 0.02 0.01 0.13 -0.04 2.03 2.14 1x9lA19 PRO 11 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 1x9lA19 PRO 11 HD2 0.02 0.08 0.17 -0.04 3.68 3.90 1x9lA19 PRO 11 HD3 0.06 0.17 0.17 -0.04 3.65 4.01 1x9lA19 ALA 12 H 0.01 0.60 0.17 -0.55 8.40 8.64 1x9lA19 ALA 12 HA 0.01 0.04 0.45 -0.75 4.34 4.08 1x9lA19 ALA 12 HB3 0.01 0.00 0.10 -0.04 1.41 1.47 1x9lA19 GLN 13 H 0.01 0.54 0.19 -0.55 8.47 8.66 1x9lA19 GLN 13 HA 0.01 -0.02 0.26 -0.75 4.36 3.85 1x9lA19 GLN 13 HB2 0.01 -0.02 -0.01 -0.04 2.15 2.08 1x9lA19 GLN 13 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1x9lA19 GLN 13 HG2 0.00 0.00 0.13 -0.04 2.40 2.50 1x9lA19 GLN 13 HG3 0.00 -0.01 -0.00 -0.04 2.39 2.34 1x9lA19 GLN 13 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1x9lA19 GLN 13 HE22 0.00 -0.02 0.00 -0.04 7.69 7.64 1x9lA19 THR 14 H 0.01 0.30 0.19 -0.55 8.28 8.23 1x9lA19 THR 14 HA 0.00 0.03 0.42 -0.75 4.39 4.09 1x9lA19 THR 14 HB 0.01 0.02 -0.03 -0.04 4.32 4.28 1x9lA19 THR 14 HG23 0.00 -0.03 -0.09 -0.04 1.22 1.06 1x9lA19 ALA 15 H 0.00 0.31 0.14 -0.55 8.40 8.31 1x9lA19 ALA 15 HA 0.00 0.13 0.49 -0.75 4.34 4.20 1x9lA19 ALA 15 HB3 0.00 0.03 -0.06 -0.04 1.41 1.34 1x9lA19 PRO 16 HA 0.00 0.09 0.59 -0.51 4.44 4.61 1x9lA19 PRO 16 HB2 0.00 0.01 -0.04 -0.04 2.28 2.21 1x9lA19 PRO 16 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 1x9lA19 PRO 16 HG2 0.00 -0.02 0.12 -0.04 2.03 2.09 1x9lA19 PRO 16 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 1x9lA19 PRO 16 HD2 0.00 0.12 0.21 -0.04 3.68 3.98 1x9lA19 PRO 16 HD3 0.00 0.16 0.12 -0.04 3.65 3.90 1x9lA19 ALA 17 H 0.00 0.16 0.12 -0.55 8.40 8.13 1x9lA19 ALA 17 HA 0.00 0.13 0.49 -0.75 4.34 4.20 1x9lA19 ALA 17 HB3 0.00 0.01 0.16 -0.04 1.41 1.55 1x9lA19 ALA 18 H 0.00 0.63 -0.15 -0.55 8.40 8.34 1x9lA19 ALA 18 HA 0.00 0.13 0.65 -0.75 4.34 4.37 1x9lA19 ALA 18 HB3 0.00 0.02 -0.04 -0.04 1.41 1.35 1x9lA19 GLN 19 H 0.00 0.17 0.08 -0.55 8.47 8.18 1x9lA19 GLN 19 HA 0.00 0.09 0.48 -0.75 4.36 4.18 1x9lA19 GLN 19 HB2 0.00 -0.00 0.21 -0.04 2.15 2.32 1x9lA19 GLN 19 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 1x9lA19 GLN 19 HG2 0.00 0.03 0.01 -0.04 2.40 2.40 1x9lA19 GLN 19 HG3 0.00 -0.02 0.07 -0.04 2.39 2.40 1x9lA19 GLN 19 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 1x9lA19 GLN 19 HE22 0.00 -0.00 0.02 -0.04 7.69 7.66 1x9lA19 LYS 20 H 0.00 0.49 0.20 -0.55 8.42 8.55 1x9lA19 LYS 20 HA 0.00 0.12 0.56 -0.75 4.32 4.24 1x9lA19 LYS 20 HB2 0.00 -0.04 0.04 -0.04 1.87 1.83 1x9lA19 LYS 20 HB3 0.00 0.10 0.03 -0.04 1.79 1.87 1x9lA19 LYS 20 HG2 0.00 -0.13 -0.61 -0.04 1.46 0.67 1x9lA19 LYS 20 HG3 0.00 0.00 -0.08 -0.04 1.46 1.34 1x9lA19 LYS 20 HD2 0.00 -0.02 0.02 -0.04 1.69 1.64 1x9lA19 LYS 20 HD3 0.00 0.13 0.19 -0.04 1.68 1.96 1x9lA19 LYS 20 HE2 0.00 -0.02 0.02 -0.04 2.99 2.94 1x9lA19 LYS 20 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 1x9lA19 ALA 21 H 0.00 0.22 0.24 -0.55 8.40 8.32 1x9lA19 ALA 21 HA 0.00 0.03 0.36 -0.75 4.34 3.97 1x9lA19 ALA 21 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 1x9lA19 GLY 22 H 0.00 0.20 -0.14 -0.55 8.43 7.95 1x9lA19 GLY 22 HA2 0.00 0.03 0.38 -0.51 4.01 3.92 1x9lA19 GLY 22 HA3 0.00 0.11 0.28 -0.51 4.01 3.89 1x9lA19 ALA 23 H 0.00 0.40 0.24 -0.55 8.40 8.49 1x9lA19 ALA 23 HA 0.00 0.08 0.42 -0.75 4.34 4.10 1x9lA19 ALA 23 HB3 0.00 0.04 0.00 -0.04 1.41 1.41 1x9lA19 GLN 24 H 0.00 0.32 0.22 -0.55 8.47 8.47 1x9lA19 GLN 24 HA 0.00 0.10 0.61 -0.75 4.36 4.32 1x9lA19 GLN 24 HB2 0.00 -0.01 0.00 -0.04 2.15 2.10 1x9lA19 GLN 24 HB3 0.00 0.08 0.16 -0.04 2.02 2.22 1x9lA19 GLN 24 HG2 0.00 0.07 0.10 -0.04 2.40 2.53 1x9lA19 GLN 24 HG3 0.00 -0.09 -0.43 -0.04 2.39 1.83 1x9lA19 GLN 24 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 1x9lA19 GLN 24 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 1x9lA19 ALA 25 H 0.00 0.11 0.19 -0.55 8.40 8.15 1x9lA19 ALA 25 HA 0.00 0.14 0.79 -0.75 4.34 4.52 1x9lA19 ALA 25 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1x9lA19 LEU 26 H 0.00 0.72 0.38 -0.55 8.37 8.92 1x9lA19 LEU 26 HA 0.00 0.10 0.46 -0.75 4.35 4.16 1x9lA19 LEU 26 HB2 0.00 0.00 0.17 -0.04 1.64 1.78 1x9lA19 LEU 26 HB3 0.00 0.01 -0.10 -0.04 1.64 1.50 1x9lA19 LEU 26 HG 0.00 0.17 -0.17 -0.04 1.64 1.60 1x9lA19 LEU 26 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1x9lA19 LEU 26 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1x9lA19 PRO 27 HA 0.00 0.05 0.26 -0.51 4.44 4.24 1x9lA19 PRO 27 HB2 0.00 0.01 -0.06 -0.04 2.28 2.19 1x9lA19 PRO 27 HB3 -0.00 0.06 0.05 -0.04 2.02 2.08 1x9lA19 PRO 27 HG2 0.00 0.02 -0.05 -0.04 2.03 1.96 1x9lA19 PRO 27 HG3 0.00 0.08 0.02 -0.04 2.03 2.09 1x9lA19 PRO 27 HD2 0.00 0.13 0.15 -0.04 3.68 3.92 1x9lA19 PRO 27 HD3 0.00 0.16 0.16 -0.04 3.65 3.93 1x9lA19 VAL 28 H 0.00 0.13 0.07 -0.55 8.24 7.89 1x9lA19 VAL 28 HA 0.01 0.36 0.36 -0.75 4.13 4.10 1x9lA19 VAL 28 HB 0.01 -0.12 0.11 -0.04 2.12 2.08 1x9lA19 VAL 28 HG13 0.01 0.02 0.14 -0.04 0.97 1.10 1x9lA19 VAL 28 HG23 0.02 -0.01 -0.06 -0.04 0.95 0.85 1x9lA19 THR 29 H 0.01 0.77 -0.24 -0.55 8.28 8.27 1x9lA19 THR 29 HA 0.01 0.05 0.58 -0.75 4.39 4.28 1x9lA19 THR 29 HB 0.01 -0.00 0.08 -0.04 4.32 4.36 1x9lA19 THR 29 HG23 0.01 -0.02 -0.31 -0.04 1.22 0.86 1x9lA19 VAL 30 H 0.01 0.10 -0.06 -0.55 8.24 7.74 1x9lA19 VAL 30 HA 0.01 0.22 0.60 -0.75 4.13 4.21 1x9lA19 VAL 30 HB 0.01 0.06 0.07 -0.04 2.12 2.21 1x9lA19 VAL 30 HG13 0.01 0.01 0.09 -0.04 0.97 1.04 1x9lA19 VAL 30 HG23 0.01 0.00 0.05 -0.04 0.95 0.96 1x9lA19 GLN 31 H 0.02 0.17 -0.14 -0.55 8.47 7.97 1x9lA19 GLN 31 HA 0.02 0.23 0.85 -0.75 4.36 4.71 1x9lA19 GLN 31 HB2 0.03 -0.13 0.13 -0.04 2.15 2.14 1x9lA19 GLN 31 HB3 0.02 -0.02 0.13 -0.04 2.02 2.11 1x9lA19 GLN 31 HG2 0.02 -0.10 -0.02 -0.04 2.40 2.26 1x9lA19 GLN 31 HG3 0.02 0.14 -0.18 -0.04 2.39 2.33 1x9lA19 GLN 31 HE21 0.02 -0.01 -0.09 -0.04 6.97 6.86 1x9lA19 GLN 31 HE22 0.03 -0.06 -0.07 -0.04 7.69 7.55 1x9lA19 GLY 32 H 0.03 0.01 0.11 -0.55 8.43 8.03 1x9lA19 GLY 32 HA2 0.02 0.20 0.72 -0.51 4.01 4.44 1x9lA19 GLY 32 HA3 0.02 -0.00 0.39 -0.51 4.01 3.91 1x9lA19 ALA 33 H 0.03 0.22 0.08 -0.55 8.40 8.18 1x9lA19 ALA 33 HA 0.05 0.04 0.35 -0.75 4.34 4.02 1x9lA19 ALA 33 HB3 0.03 0.05 -0.05 -0.04 1.41 1.40 1x9lA19 THR 34 H 0.08 0.45 0.32 -0.55 8.28 8.58 1x9lA19 THR 34 HA 0.02 0.33 0.99 -0.75 4.39 4.98 1x9lA19 THR 34 HB -0.03 0.07 0.14 -0.04 4.32 4.47 1x9lA19 THR 34 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.11 1x9lA19 VAL 35 H 0.02 0.67 0.32 -0.55 8.24 8.70 1x9lA19 VAL 35 HA 0.11 0.22 0.91 -0.75 4.13 4.62 1x9lA19 VAL 35 HB 0.03 -0.03 -0.25 -0.04 2.12 1.83 1x9lA19 VAL 35 HG13 0.05 0.03 -0.28 -0.04 0.97 0.72 1x9lA19 VAL 35 HG23 0.05 -0.01 -0.40 -0.04 0.95 0.55 1x9lA19 ALA 36 H 0.09 0.37 0.14 -0.55 8.40 8.46 1x9lA19 ALA 36 HA -0.01 0.08 0.40 -0.75 4.34 4.05 1x9lA19 ALA 36 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 1x9lA19 ALA 37 H -0.00 0.04 -0.13 -0.55 8.40 7.75 1x9lA19 ALA 37 HA 0.01 0.00 0.36 -0.75 4.34 3.95 1x9lA19 ALA 37 HB3 -0.00 0.02 -0.20 -0.04 1.41 1.19 1x9lA19 VAL 38 H 0.01 0.01 0.11 -0.55 8.24 7.82 1x9lA19 VAL 38 HA 0.01 0.20 0.24 -0.75 4.13 3.83 1x9lA19 VAL 38 HB 0.01 -0.11 0.11 -0.04 2.12 2.09 1x9lA19 VAL 38 HG13 0.01 0.07 -0.11 -0.04 0.97 0.90 1x9lA19 VAL 38 HG23 0.01 0.02 0.10 -0.04 0.95 1.04 1x9lA19 PRO 39 HA 0.00 0.08 0.54 -0.51 4.44 4.56 1x9lA19 PRO 39 HB2 0.01 0.00 -0.13 -0.04 2.28 2.12 1x9lA19 PRO 39 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 1x9lA19 PRO 39 HG2 0.03 -0.00 0.01 -0.04 2.03 2.03 1x9lA19 PRO 39 HG3 0.02 -0.05 -0.05 -0.04 2.03 1.91 1x9lA19 PRO 39 HD2 0.02 0.38 0.12 -0.04 3.68 4.16 1x9lA19 PRO 39 HD3 0.02 0.16 -0.23 -0.04 3.65 3.56 1x9lA19 PRO 40 HA 0.00 0.10 0.55 -0.51 4.44 4.57 1x9lA19 PRO 40 HB2 0.00 -0.00 0.20 -0.04 2.28 2.44 1x9lA19 PRO 40 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 1x9lA19 PRO 40 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1x9lA19 PRO 40 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 1x9lA19 PRO 40 HD2 0.00 0.08 0.11 -0.04 3.68 3.84 1x9lA19 PRO 40 HD3 0.00 0.14 0.16 -0.04 3.65 3.91 1x9lA19 SER 41 H 0.01 0.77 -0.51 -0.55 8.46 8.18 1x9lA19 SER 41 HA 0.00 0.06 0.59 -0.75 4.49 4.39 1x9lA19 SER 41 HB2 0.01 0.10 -0.06 -0.04 3.95 3.95 1x9lA19 SER 41 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 1x9lA19 ILE 42 H 0.00 0.06 0.01 -0.55 8.25 7.77 1x9lA19 ILE 42 HA 0.00 -0.00 0.34 -0.75 4.18 3.77 1x9lA19 ILE 42 HB 0.01 0.16 0.26 -0.04 1.89 2.27 1x9lA19 ILE 42 HG12 0.00 -0.00 -0.06 -0.04 1.49 1.39 1x9lA19 ILE 42 HG13 0.00 -0.01 -0.59 -0.04 1.21 0.58 1x9lA19 ILE 42 HG23 0.01 -0.03 0.13 -0.04 0.93 1.00 1x9lA19 ILE 42 HD13 0.00 0.00 -0.04 -0.04 0.88 0.81 1x9lA19 ARG 43 H 0.01 0.07 0.16 -0.55 8.46 8.14 1x9lA19 ARG 43 HA 0.01 0.11 0.49 -0.75 4.34 4.19 1x9lA19 ARG 43 HB2 0.01 -0.00 0.19 -0.04 1.90 2.05 1x9lA19 ARG 43 HB3 0.01 -0.18 0.06 -0.04 1.80 1.65 1x9lA19 ARG 43 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.59 1x9lA19 ARG 43 HG3 0.01 0.02 0.11 -0.04 1.67 1.76 1x9lA19 ARG 43 HD2 0.01 -0.05 0.06 -0.04 3.22 3.20 1x9lA19 ARG 43 HD3 0.01 -0.08 0.05 -0.04 3.22 3.15 1x9lA19 ASP 44 H 0.01 -0.05 -0.19 -0.55 8.40 7.62 1x9lA19 ASP 44 HA 0.02 -0.24 0.40 -0.75 4.63 4.05 1x9lA19 ASP 44 HB2 0.01 0.26 0.03 -0.04 2.71 2.96 1x9lA19 ASP 44 HB3 0.01 0.03 -0.00 -0.04 2.70 2.70 1x9lA19 THR 45 H 0.02 0.15 0.04 -0.55 8.28 7.94 1x9lA19 THR 45 HA 0.02 0.14 0.36 -0.75 4.39 4.15 1x9lA19 THR 45 HB 0.03 0.24 -0.05 -0.04 4.32 4.50 1x9lA19 THR 45 HG23 0.03 -0.03 -0.15 -0.04 1.22 1.03 1x9lA19 ALA 46 H 0.06 0.29 0.22 -0.55 8.40 8.43 1x9lA19 ALA 46 HA 0.05 -0.04 0.96 -0.75 4.34 4.55 1x9lA19 ALA 46 HB3 -0.12 0.02 -0.11 -0.04 1.41 1.16 1x9lA19 ALA 47 H 0.05 0.54 0.33 -0.55 8.40 8.78 1x9lA19 ALA 47 HA 0.17 0.26 1.03 -0.75 4.34 5.05 1x9lA19 ALA 47 HB3 0.07 -0.03 0.04 -0.04 1.41 1.45 1x9lA19 TYR 48 H 0.22 0.66 0.36 -0.55 8.29 8.99 1x9lA19 TYR 48 HA 0.02 0.18 0.69 -0.75 4.56 4.70 1x9lA19 TYR 48 HB2 0.00 -0.02 0.09 -0.04 3.06 3.10 1x9lA19 TYR 48 HB3 0.00 0.04 0.09 -0.04 2.98 3.08 1x9lA19 TYR 48 HD2 -0.01 0.02 -0.14 -0.04 7.15 6.98 1x9lA19 TYR 48 HE2 -0.03 0.04 0.01 -0.04 6.85 6.82 1x9lA19 MET 49 H 0.10 0.51 0.35 -0.55 8.47 8.87 1x9lA19 MET 49 HA 0.07 0.09 0.57 -0.75 4.52 4.49 1x9lA19 MET 49 HB2 0.05 -0.05 -0.17 -0.04 2.15 1.94 1x9lA19 MET 49 HB3 0.04 -0.01 0.04 -0.04 2.03 2.06 1x9lA19 MET 49 HG2 0.04 0.26 -0.12 -0.04 2.63 2.76 1x9lA19 MET 49 HG3 0.06 0.02 -0.17 -0.04 2.56 2.43 1x9lA19 MET 49 HE3 0.04 0.01 -0.13 -0.04 2.10 1.99 1x9lA19 THR 50 H 0.04 0.25 0.21 -0.55 8.28 8.23 1x9lA19 THR 50 HA 0.03 0.06 0.58 -0.75 4.39 4.31 1x9lA19 THR 50 HB 0.03 0.01 0.14 -0.04 4.32 4.46 1x9lA19 THR 50 HG23 0.02 -0.01 0.02 -0.04 1.22 1.22 1x9lA19 LEU 51 H 0.02 0.54 0.18 -0.55 8.37 8.57 1x9lA19 LEU 51 HA 0.02 0.12 0.77 -0.75 4.35 4.51 1x9lA19 LEU 51 HB2 0.02 -0.13 0.01 -0.04 1.64 1.50 1x9lA19 LEU 51 HB3 0.02 0.15 -0.09 -0.04 1.64 1.68 1x9lA19 LEU 51 HG 0.03 0.04 -0.04 -0.04 1.64 1.63 1x9lA19 LEU 51 HD13 0.02 0.03 0.01 -0.04 0.93 0.95 1x9lA19 LEU 51 HD23 0.03 -0.01 -0.21 -0.04 0.89 0.65 1x9lA19 THR 52 H 0.02 0.11 -0.07 -0.55 8.28 7.79 1x9lA19 THR 52 HA 0.01 0.18 0.57 -0.75 4.39 4.40 1x9lA19 THR 52 HB 0.01 -0.12 0.10 -0.04 4.32 4.27 1x9lA19 THR 52 HG23 0.01 0.02 -0.12 -0.04 1.22 1.08 1x9lA19 ASN 53 H 0.01 0.29 0.01 -0.55 8.53 8.29 1x9lA19 ASN 53 HA 0.01 -0.00 0.49 -0.75 4.76 4.50 1x9lA19 ASN 53 HB2 0.01 0.13 -0.47 -0.04 2.88 2.50 1x9lA19 ASN 53 HB3 0.01 -0.11 -0.00 -0.04 2.79 2.64 1x9lA19 ASN 53 HD21 0.02 0.49 0.11 -0.04 7.03 7.60 1x9lA19 ASN 53 HD22 0.02 0.41 0.12 -0.04 7.74 8.24 1x9lA19 LYS 54 H 0.01 0.33 0.10 -0.55 8.42 8.30 1x9lA19 LYS 54 HA 0.01 0.12 0.55 -0.75 4.32 4.24 1x9lA19 LYS 54 HB2 0.01 0.13 0.23 -0.04 1.87 2.19 1x9lA19 LYS 54 HB3 0.00 -0.01 0.28 -0.04 1.79 2.02 1x9lA19 LYS 54 HG2 0.01 -0.01 -0.48 -0.04 1.46 0.94 1x9lA19 LYS 54 HG3 0.01 0.00 -0.03 -0.04 1.46 1.40 1x9lA19 LYS 54 HD2 0.01 0.17 0.14 -0.04 1.69 1.96 1x9lA19 LYS 54 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 1x9lA19 LYS 54 HE2 0.00 0.01 0.04 -0.04 2.99 3.00 1x9lA19 LYS 54 HE3 0.00 -0.02 0.07 -0.04 2.99 3.00 1x9lA19 SER 55 H 0.01 -0.06 -0.07 -0.55 8.46 7.78 1x9lA19 SER 55 HA 0.00 0.14 0.56 -0.75 4.49 4.44 1x9lA19 SER 55 HB2 0.00 -0.14 -0.08 -0.04 3.95 3.70 1x9lA19 SER 55 HB3 -0.00 0.03 -0.11 -0.04 3.93 3.81 1x9lA19 ASP 56 H 0.01 -0.04 0.14 -0.55 8.40 7.97 1x9lA19 ASP 56 HA 0.01 -0.26 0.49 -0.75 4.63 4.12 1x9lA19 ASP 56 HB2 0.01 0.19 -0.17 -0.04 2.71 2.70 1x9lA19 ASP 56 HB3 0.01 0.05 0.22 -0.04 2.70 2.94 1x9lA19 GLN 57 H 0.01 0.13 0.07 -0.55 8.47 8.14 1x9lA19 GLN 57 HA 0.00 0.22 0.67 -0.75 4.36 4.50 1x9lA19 GLN 57 HB2 -0.00 -0.12 -0.12 -0.04 2.15 1.87 1x9lA19 GLN 57 HB3 -0.01 0.05 -0.09 -0.04 2.02 1.94 1x9lA19 GLN 57 HG2 -0.00 0.16 -0.57 -0.04 2.40 1.95 1x9lA19 GLN 57 HG3 -0.01 -0.03 -0.14 -0.04 2.39 2.17 1x9lA19 GLN 57 HE21 -0.00 0.58 0.32 -0.04 6.97 7.83 1x9lA19 GLN 57 HE22 -0.01 -0.08 0.10 -0.04 7.69 7.67 1x9lA19 PRO 58 HA 0.02 0.28 0.57 -0.51 4.44 4.80 1x9lA19 PRO 58 HB2 0.01 0.03 0.12 -0.04 2.28 2.40 1x9lA19 PRO 58 HB3 0.02 -0.07 0.10 -0.04 2.02 2.03 1x9lA19 PRO 58 HG2 -0.01 0.04 0.17 -0.04 2.03 2.18 1x9lA19 PRO 58 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 1x9lA19 PRO 58 HD2 -0.00 0.14 0.16 -0.04 3.68 3.93 1x9lA19 PRO 58 HD3 0.01 0.12 0.14 -0.04 3.65 3.87 1x9lA19 ILE 59 H 0.01 0.46 0.17 -0.55 8.25 8.34 1x9lA19 ILE 59 HA -0.03 0.09 0.75 -0.75 4.18 4.24 1x9lA19 ILE 59 HB 0.00 0.04 0.16 -0.04 1.89 2.05 1x9lA19 ILE 59 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.34 1x9lA19 ILE 59 HG13 -0.02 0.03 -0.10 -0.04 1.21 1.07 1x9lA19 ILE 59 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.75 1x9lA19 ILE 59 HD13 -0.01 0.02 -0.36 -0.04 0.88 0.49 1x9lA19 LYS 60 H -0.05 0.24 0.10 -0.55 8.42 8.15 1x9lA19 LYS 60 HA 0.09 0.07 0.60 -0.75 4.32 4.31 1x9lA19 LYS 60 HB2 0.14 0.03 -0.14 -0.04 1.87 1.85 1x9lA19 LYS 60 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 1x9lA19 LYS 60 HG2 -0.25 -0.09 0.14 -0.04 1.46 1.23 1x9lA19 LYS 60 HG3 -0.59 0.02 -0.16 -0.04 1.46 0.68 1x9lA19 LYS 60 HD2 -0.80 0.02 -0.04 -0.04 1.69 0.84 1x9lA19 LYS 60 HD3 -0.62 0.01 -0.07 -0.04 1.68 0.96 1x9lA19 LYS 60 HE2 -0.09 0.01 0.00 -0.04 2.99 2.88 1x9lA19 LYS 60 HE3 -0.19 -0.01 0.05 -0.04 2.99 2.80 1x9lA19 LEU 61 H 0.15 0.74 0.31 -0.55 8.37 9.03 1x9lA19 LEU 61 HA 0.03 -0.02 0.54 -0.75 4.35 4.15 1x9lA19 LEU 61 HB2 0.05 0.07 0.11 -0.04 1.64 1.83 1x9lA19 LEU 61 HB3 0.09 0.12 0.32 -0.04 1.64 2.13 1x9lA19 LEU 61 HG 0.04 0.00 0.03 -0.04 1.64 1.68 1x9lA19 LEU 61 HD13 0.06 -0.07 -0.11 -0.04 0.93 0.77 1x9lA19 LEU 61 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 1x9lA19 VAL 62 H 0.03 0.51 0.31 -0.55 8.24 8.54 1x9lA19 VAL 62 HA 0.17 0.09 0.80 -0.75 4.13 4.43 1x9lA19 VAL 62 HB -0.01 0.08 0.19 -0.04 2.12 2.34 1x9lA19 VAL 62 HG13 0.14 0.02 0.11 -0.04 0.97 1.20 1x9lA19 VAL 62 HG23 -0.14 -0.00 -0.22 -0.04 0.95 0.55 1x9lA19 GLY 63 H 0.05 0.15 -0.06 -0.55 8.43 8.03 1x9lA19 GLY 63 HA2 0.04 0.12 0.08 -0.51 4.01 3.74 1x9lA19 GLY 63 HA3 0.03 0.10 0.51 -0.51 4.01 4.13 1x9lA19 ALA 64 H 0.03 0.22 -0.05 -0.55 8.40 8.05 1x9lA19 ALA 64 HA 0.03 0.07 0.30 -0.75 4.34 3.98 1x9lA19 ALA 64 HB3 0.03 0.02 -0.05 -0.04 1.41 1.36 1x9lA19 ALA 65 H 0.02 0.67 0.19 -0.55 8.40 8.74 1x9lA19 ALA 65 HA 0.02 0.10 0.52 -0.75 4.34 4.22 1x9lA19 ALA 65 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 1x9lA19 THR 66 H 0.02 0.31 0.25 -0.55 8.28 8.30 1x9lA19 THR 66 HA 0.01 0.19 0.65 -0.75 4.39 4.49 1x9lA19 THR 66 HB 0.02 0.03 -0.05 -0.04 4.32 4.28 1x9lA19 THR 66 HG23 0.02 -0.05 -0.09 -0.04 1.22 1.06 1x9lA19 PRO 67 HA 0.01 0.15 0.54 -0.51 4.44 4.63 1x9lA19 PRO 67 HB2 0.01 0.03 0.21 -0.04 2.28 2.48 1x9lA19 PRO 67 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 1x9lA19 PRO 67 HG2 0.01 0.01 0.14 -0.04 2.03 2.14 1x9lA19 PRO 67 HG3 0.01 0.02 0.11 -0.04 2.03 2.12 1x9lA19 PRO 67 HD2 0.01 0.31 0.21 -0.04 3.68 4.17 1x9lA19 PRO 67 HD3 0.01 0.10 0.12 -0.04 3.65 3.84 1x9lA19 LEU 68 H 0.01 0.64 0.00 -0.55 8.37 8.48 1x9lA19 LEU 68 HA 0.01 0.03 0.71 -0.75 4.35 4.35 1x9lA19 LEU 68 HB2 0.01 0.07 -0.40 -0.04 1.64 1.28 1x9lA19 LEU 68 HB3 0.02 -0.04 -0.22 -0.04 1.64 1.35 1x9lA19 LEU 68 HG 0.02 -0.02 -0.12 -0.04 1.64 1.47 1x9lA19 LEU 68 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 1x9lA19 LEU 68 HD23 0.02 0.02 -0.24 -0.04 0.89 0.65 1x9lA19 ALA 69 H 0.02 0.16 0.12 -0.55 8.40 8.14 1x9lA19 ALA 69 HA 0.02 0.15 0.32 -0.75 4.34 4.08 1x9lA19 ALA 69 HB3 0.02 -0.00 -0.08 -0.04 1.41 1.31 1x9lA19 THR 70 H 0.01 0.36 0.19 -0.55 8.28 8.29 1x9lA19 THR 70 HA 0.01 0.11 0.68 -0.75 4.39 4.44 1x9lA19 THR 70 HB 0.01 -0.07 0.16 -0.04 4.32 4.38 1x9lA19 THR 70 HG23 0.01 -0.03 0.07 -0.04 1.22 1.23 1x9lA19 SER 71 H 0.01 0.52 0.08 -0.55 8.46 8.52 1x9lA19 SER 71 HA 0.01 0.19 0.68 -0.75 4.49 4.62 1x9lA19 SER 71 HB2 0.01 -0.13 -0.34 -0.04 3.95 3.45 1x9lA19 SER 71 HB3 0.01 -0.00 0.02 -0.04 3.93 3.91 1x9lA19 PRO 72 HA 0.02 0.09 0.63 -0.51 4.44 4.67 1x9lA19 PRO 72 HB2 0.02 -0.01 -0.00 -0.04 2.28 2.25 1x9lA19 PRO 72 HB3 0.02 -0.00 0.08 -0.04 2.02 2.07 1x9lA19 PRO 72 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 1x9lA19 PRO 72 HG3 0.02 0.01 -0.02 -0.04 2.03 2.00 1x9lA19 PRO 72 HD2 0.01 0.21 -0.14 -0.04 3.68 3.72 1x9lA19 PRO 72 HD3 0.02 0.04 -0.41 -0.04 3.65 3.26 1x9lA19 MET 73 H 0.01 0.72 0.38 -0.55 8.47 9.04 1x9lA19 MET 73 HA -0.01 0.12 0.71 -0.75 4.52 4.59 1x9lA19 MET 73 HB2 0.00 -0.01 0.23 -0.04 2.15 2.33 1x9lA19 MET 73 HB3 -0.02 0.05 -0.01 -0.04 2.03 2.01 1x9lA19 MET 73 HG2 0.00 -0.06 -0.54 -0.04 2.63 2.00 1x9lA19 MET 73 HG3 0.00 -0.02 -0.02 -0.04 2.56 2.48 1x9lA19 MET 73 HE3 -0.01 0.02 -0.02 -0.04 2.10 2.05 1x9lA19 LEU 74 H -0.03 0.20 0.11 -0.55 8.37 8.11 1x9lA19 LEU 74 HA -0.06 0.06 0.69 -0.75 4.35 4.28 1x9lA19 LEU 74 HB2 -0.04 0.12 0.01 -0.04 1.64 1.70 1x9lA19 LEU 74 HB3 -0.05 -0.03 -0.10 -0.04 1.64 1.42 1x9lA19 LEU 74 HG 0.01 -0.02 -0.17 -0.04 1.64 1.41 1x9lA19 LEU 74 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.94 1x9lA19 LEU 74 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1x9lA19 MET 75 H -0.20 0.62 0.45 -0.55 8.47 8.78 1x9lA19 MET 75 HA -0.20 0.16 0.69 -0.75 4.52 4.42 1x9lA19 MET 75 HB2 -0.63 -0.07 -0.18 -0.04 2.15 1.24 1x9lA19 MET 75 HB3 -0.76 0.17 -0.03 -0.04 2.03 1.37 1x9lA19 MET 75 HG2 -0.16 -0.05 -0.05 -0.04 2.63 2.34 1x9lA19 MET 75 HG3 -0.15 0.18 0.11 -0.04 2.56 2.66 1x9lA19 MET 75 HE3 -0.02 0.03 -0.16 -0.04 2.10 1.91 1x9lA19 THR 76 H -0.18 0.32 0.25 -0.55 8.28 8.11 1x9lA19 THR 76 HA -0.09 -0.05 0.66 -0.75 4.39 4.15 1x9lA19 THR 76 HB -0.10 0.25 0.18 -0.04 4.32 4.61 1x9lA19 THR 76 HG23 -0.05 -0.03 -0.07 -0.04 1.22 1.03 1x9lA19 THR 77 H -0.02 0.01 0.10 -0.55 8.28 7.83 1x9lA19 THR 77 HA 0.01 0.22 0.55 -0.75 4.39 4.41 1x9lA19 THR 77 HB 0.02 -0.07 0.25 -0.04 4.32 4.49 1x9lA19 THR 77 HG23 0.01 0.02 0.03 -0.04 1.22 1.23 1x9lA19 THR 78 H 0.02 0.21 0.11 -0.55 8.28 8.07 1x9lA19 THR 78 HA 0.03 0.05 0.19 -0.75 4.39 3.91 1x9lA19 THR 78 HB 0.02 0.03 0.19 -0.04 4.32 4.52 1x9lA19 THR 78 HG23 0.03 0.04 0.04 -0.04 1.22 1.29 1x9lA19 HIS 79 H 0.08 0.33 0.38 -0.55 8.41 8.67 1x9lA19 HIS 79 HA -0.01 0.27 0.27 -0.75 4.63 4.41 1x9lA19 HIS 79 HB2 -0.01 -0.06 0.05 -0.04 3.26 3.20 1x9lA19 HIS 79 HB3 -0.00 0.11 -0.01 -0.04 3.20 3.25 1x9lA19 HIS 79 HD2 -0.00 0.22 0.05 -0.04 6.97 7.19 1x9lA19 HIS 79 HE1 0.00 -0.02 0.02 -0.04 7.75 7.70 1x9lA19 SER 80 H 0.03 -0.10 -0.21 -0.55 8.46 7.63 1x9lA19 SER 80 HA -0.11 0.17 0.44 -0.75 4.49 4.23 1x9lA19 SER 80 HB2 -0.06 0.22 -0.17 -0.04 3.95 3.91 1x9lA19 SER 80 HB3 -0.02 -0.21 -0.12 -0.04 3.93 3.54 1x9lA19 GLY 81 H 0.01 -0.11 -0.08 -0.55 8.43 7.71 1x9lA19 GLY 81 HA2 0.01 0.28 0.69 -0.51 4.01 4.48 1x9lA19 GLY 81 HA3 0.00 -0.15 0.42 -0.51 4.01 3.78 1x9lA19 GLY 82 H -0.00 -0.02 0.15 -0.55 8.43 8.01 1x9lA19 GLY 82 HA2 0.01 0.34 0.29 -0.51 4.01 4.15 1x9lA19 GLY 82 HA3 -0.02 -0.05 0.34 -0.51 4.01 3.76 1x9lA19 MET 83 H 0.01 -0.13 -0.28 -0.55 8.47 7.52 1x9lA19 MET 83 HA 0.03 0.20 0.65 -0.75 4.52 4.64 1x9lA19 MET 83 HB2 -0.05 0.08 -0.30 -0.04 2.15 1.83 1x9lA19 MET 83 HB3 -0.05 -0.09 0.03 -0.04 2.03 1.88 1x9lA19 MET 83 HG2 -0.01 0.04 0.07 -0.04 2.63 2.69 1x9lA19 MET 83 HG3 -0.06 -0.01 -0.00 -0.04 2.56 2.44 1x9lA19 MET 83 HE3 -0.04 -0.00 -0.02 -0.04 2.10 1.99 1x9lA19 ALA 84 H -0.02 0.17 -0.02 -0.55 8.40 7.98 1x9lA19 ALA 84 HA 0.06 -0.14 0.63 -0.75 4.34 4.13 1x9lA19 ALA 84 HB3 -0.09 0.07 0.06 -0.04 1.41 1.41 1x9lA19 GLY 85 H 0.00 0.45 -0.02 -0.55 8.43 8.32 1x9lA19 GLY 85 HA2 -0.00 -0.08 0.16 -0.51 4.01 3.57 1x9lA19 GLY 85 HA3 -0.01 0.16 0.29 -0.51 4.01 3.94 1x9lA19 MET 86 H -0.01 0.08 0.17 -0.55 8.47 8.16 1x9lA19 MET 86 HA -0.07 0.08 0.50 -0.75 4.52 4.28 1x9lA19 MET 86 HB2 0.03 -0.01 0.31 -0.04 2.15 2.44 1x9lA19 MET 86 HB3 0.01 -0.03 0.28 -0.04 2.03 2.25 1x9lA19 MET 86 HG2 -0.01 -0.03 0.03 -0.04 2.63 2.58 1x9lA19 MET 86 HG3 -0.03 0.12 0.05 -0.04 2.56 2.65 1x9lA19 MET 86 HE3 0.03 -0.02 0.02 -0.04 2.10 2.09 1x9lA19 LYS 87 H -0.07 0.63 0.42 -0.55 8.42 8.85 1x9lA19 LYS 87 HA -0.05 0.11 0.70 -0.75 4.32 4.32 1x9lA19 LYS 87 HB2 -0.07 -0.01 -0.01 -0.04 1.87 1.74 1x9lA19 LYS 87 HB3 -0.06 0.03 0.01 -0.04 1.79 1.72 1x9lA19 LYS 87 HG2 -0.10 0.01 0.11 -0.04 1.46 1.44 1x9lA19 LYS 87 HG3 -0.13 -0.02 -0.32 -0.04 1.46 0.96 1x9lA19 LYS 87 HD2 -0.11 -0.06 -0.04 -0.04 1.69 1.43 1x9lA19 LYS 87 HD3 -0.09 0.01 -0.05 -0.04 1.68 1.52 1x9lA19 LYS 87 HE2 -0.06 0.01 -0.05 -0.04 2.99 2.84 1x9lA19 LYS 87 HE3 -0.07 -0.16 -0.15 -0.04 2.99 2.57 1x9lA19 MET 88 H -0.07 0.13 0.05 -0.55 8.47 8.04 1x9lA19 MET 88 HA -0.09 0.23 0.66 -0.75 4.52 4.57 1x9lA19 MET 88 HB2 -0.05 -0.01 0.11 -0.04 2.15 2.15 1x9lA19 MET 88 HB3 -0.06 -0.04 0.20 -0.04 2.03 2.08 1x9lA19 MET 88 HG2 -0.07 0.06 -0.02 -0.04 2.63 2.57 1x9lA19 MET 88 HG3 -0.05 0.04 0.03 -0.04 2.56 2.54 1x9lA19 MET 88 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.04 1x9lA19 VAL 89 H -0.15 0.48 0.00 -0.55 8.24 8.03 1x9lA19 VAL 89 HA -0.24 0.03 0.32 -0.75 4.13 3.49 1x9lA19 VAL 89 HB -0.18 -0.02 0.04 -0.04 2.12 1.92 1x9lA19 VAL 89 HG13 -0.19 -0.00 -0.35 -0.04 0.97 0.38 1x9lA19 VAL 89 HG23 -0.36 -0.03 0.05 -0.04 0.95 0.56 1x9lA19 PRO 90 HA -0.20 0.11 0.39 -0.51 4.44 4.23 1x9lA19 PRO 90 HB2 -0.55 0.00 0.05 -0.04 2.28 1.75 1x9lA19 PRO 90 HB3 -0.30 0.03 0.13 -0.04 2.02 1.84 1x9lA19 PRO 90 HG2 -2.15 0.01 0.05 -0.04 2.03 -0.10 1x9lA19 PRO 90 HG3 -0.70 0.02 0.07 -0.04 2.03 1.38 1x9lA19 PRO 90 HD2 -0.55 0.05 0.22 -0.04 3.68 3.35 1x9lA19 PRO 90 HD3 -0.35 0.16 0.19 -0.04 3.65 3.60 1x9lA19 TRP 91 H -0.74 0.27 -0.33 -0.55 7.97 6.62 1x9lA19 TRP 91 HA -0.02 0.07 0.29 -0.75 4.62 4.21 1x9lA19 TRP 91 HB2 -0.01 0.17 -0.02 -0.04 3.23 3.33 1x9lA19 TRP 91 HB3 -0.01 0.20 0.07 -0.04 3.23 3.45 1x9lA19 TRP 91 HD1 -0.01 -0.06 -0.88 -0.04 7.22 6.23 1x9lA19 TRP 91 HE1 -0.01 -0.03 -0.16 -0.04 10.20 9.96 1x9lA19 TRP 91 HE3 -0.01 0.22 -0.26 -0.04 7.59 7.50 1x9lA19 TRP 91 HZ2 -0.01 0.00 -0.05 -0.04 7.44 7.35 1x9lA19 TRP 91 HZ3 -0.01 0.03 -0.04 -0.04 7.13 7.07 1x9lA19 TRP 91 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.12 1x9lA19 LEU 92 H 0.24 0.66 0.21 -0.55 8.37 8.93 1x9lA19 LEU 92 HA -0.02 0.12 0.76 -0.75 4.35 4.47 1x9lA19 LEU 92 HB2 0.00 0.02 0.03 -0.04 1.64 1.65 1x9lA19 LEU 92 HB3 0.07 0.01 0.22 -0.04 1.64 1.90 1x9lA19 LEU 92 HG 0.05 0.00 -0.24 -0.04 1.64 1.41 1x9lA19 LEU 92 HD13 -0.01 0.02 0.00 -0.04 0.93 0.91 1x9lA19 LEU 92 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 1x9lA19 THR 93 H 0.09 0.28 0.04 -0.55 8.28 8.15 1x9lA19 THR 93 HA 0.26 -0.05 0.61 -0.75 4.39 4.46 1x9lA19 THR 93 HB 0.14 0.15 0.10 -0.04 4.32 4.67 1x9lA19 THR 93 HG23 0.17 -0.00 -0.17 -0.04 1.22 1.17 1x9lA19 ILE 94 H 0.09 0.20 0.00 -0.55 8.25 7.99 1x9lA19 ILE 94 HA 0.05 0.19 0.74 -0.75 4.18 4.41 1x9lA19 ILE 94 HB 0.03 0.05 0.07 -0.04 1.89 2.00 1x9lA19 ILE 94 HG12 0.05 0.06 0.21 -0.04 1.49 1.77 1x9lA19 ILE 94 HG13 0.03 -0.07 0.18 -0.04 1.21 1.31 1x9lA19 ILE 94 HG23 0.04 -0.00 -0.18 -0.04 0.93 0.74 1x9lA19 ILE 94 HD13 0.03 -0.02 0.09 -0.04 0.88 0.94 1x9lA19 PRO 95 HA 0.03 0.03 0.39 -0.51 4.44 4.38 1x9lA19 PRO 95 HB2 0.03 0.02 0.08 -0.04 2.28 2.37 1x9lA19 PRO 95 HB3 0.04 0.02 0.01 -0.04 2.02 2.06 1x9lA19 PRO 95 HG2 0.02 0.17 -0.19 -0.04 2.03 1.99 1x9lA19 PRO 95 HG3 0.03 0.09 -0.05 -0.04 2.03 2.07 1x9lA19 PRO 95 HD2 0.03 0.02 0.08 -0.04 3.68 3.77 1x9lA19 PRO 95 HD3 0.05 0.26 -0.07 -0.04 3.65 3.84 1x9lA19 ALA 96 H 0.02 0.15 -0.04 -0.55 8.40 7.98 1x9lA19 ALA 96 HA 0.01 -0.09 0.53 -0.75 4.34 4.04 1x9lA19 ALA 96 HB3 0.02 0.06 -0.10 -0.04 1.41 1.35 1x9lA19 ARG 97 H 0.01 0.01 0.11 -0.55 8.46 8.05 1x9lA19 ARG 97 HA 0.01 0.03 0.26 -0.75 4.34 3.89 1x9lA19 ARG 97 HB2 0.01 0.16 0.11 -0.04 1.90 2.13 1x9lA19 ARG 97 HB3 0.01 0.02 0.21 -0.04 1.80 1.99 1x9lA19 ARG 97 HG2 0.01 0.04 0.00 -0.04 1.67 1.68 1x9lA19 ARG 97 HG3 0.01 -0.05 0.03 -0.04 1.67 1.62 1x9lA19 ARG 97 HD2 0.01 -0.07 -0.70 -0.04 3.22 2.42 1x9lA19 ARG 97 HD3 0.01 0.05 -0.12 -0.04 3.22 3.12 1x9lA19 GLY 98 H 0.02 0.26 -0.76 -0.55 8.43 7.39 1x9lA19 GLY 98 HA2 0.02 0.13 0.37 -0.51 4.01 4.02 1x9lA19 GLY 98 HA3 0.02 0.08 0.20 -0.51 4.01 3.80 1x9lA19 THR 99 H 0.01 0.66 0.21 -0.55 8.28 8.61 1x9lA19 THR 99 HA 0.01 0.11 0.48 -0.75 4.39 4.24 1x9lA19 THR 99 HB 0.01 -0.21 0.10 -0.04 4.32 4.18 1x9lA19 THR 99 HG23 0.01 0.04 0.12 -0.04 1.22 1.34 1x9lA19 LEU 100 H 0.02 0.12 0.06 -0.55 8.37 8.02 1x9lA19 LEU 100 HA 0.01 0.25 0.75 -0.75 4.35 4.61 1x9lA19 LEU 100 HB2 0.01 -0.12 0.17 -0.04 1.64 1.65 1x9lA19 LEU 100 HB3 0.01 0.15 -0.08 -0.04 1.64 1.69 1x9lA19 LEU 100 HG 0.02 -0.04 -0.28 -0.04 1.64 1.29 1x9lA19 LEU 100 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 1x9lA19 LEU 100 HD23 0.02 0.03 -0.17 -0.04 0.89 0.73 1x9lA19 THR 101 H 0.01 0.23 0.11 -0.55 8.28 8.08 1x9lA19 THR 101 HA 0.03 0.17 0.95 -0.75 4.39 4.79 1x9lA19 THR 101 HB 0.02 0.08 -0.14 -0.04 4.32 4.24 1x9lA19 THR 101 HG23 0.01 -0.02 0.05 -0.04 1.22 1.23 1x9lA19 LEU 102 H 0.04 0.73 0.27 -0.55 8.37 8.86 1x9lA19 LEU 102 HA 0.01 0.18 0.77 -0.75 4.35 4.55 1x9lA19 LEU 102 HB2 0.04 -0.11 0.05 -0.04 1.64 1.57 1x9lA19 LEU 102 HB3 0.02 0.09 -0.05 -0.04 1.64 1.66 1x9lA19 LEU 102 HG 0.02 -0.02 -0.36 -0.04 1.64 1.24 1x9lA19 LEU 102 HD13 0.02 -0.02 -0.43 -0.04 0.93 0.46 1x9lA19 LEU 102 HD23 0.03 0.01 -0.19 -0.04 0.89 0.69 1x9lA19 GLN 103 H -0.06 0.77 0.47 -0.55 8.47 9.11 1x9lA19 GLN 103 HA -0.87 0.17 0.73 -0.75 4.36 3.63 1x9lA19 GLN 103 HB2 -0.05 0.06 0.08 -0.04 2.15 2.21 1x9lA19 GLN 103 HB3 -0.01 0.07 -0.23 -0.04 2.02 1.81 1x9lA19 GLN 103 HG2 -0.09 -0.09 -0.22 -0.04 2.40 1.96 1x9lA19 GLN 103 HG3 -0.01 0.08 -0.05 -0.04 2.39 2.37 1x9lA19 GLN 103 HE21 0.01 0.05 -0.16 -0.04 6.97 6.83 1x9lA19 GLN 103 HE22 0.01 0.09 0.14 -0.04 7.69 7.90 1x9lA19 ARG 104 H -1.01 0.22 0.07 -0.55 8.46 7.19 1x9lA19 ARG 104 HA -0.90 0.10 0.28 -0.75 4.34 3.06 1x9lA19 ARG 104 HB2 -0.40 0.00 0.04 -0.04 1.90 1.50 1x9lA19 ARG 104 HB3 -0.08 -0.00 0.18 -0.04 1.80 1.86 1x9lA19 ARG 104 HG2 -0.27 -0.00 -0.09 -0.04 1.67 1.26 1x9lA19 ARG 104 HG3 -0.05 -0.03 -0.04 -0.04 1.67 1.51 1x9lA19 ARG 104 HD2 -0.05 0.04 0.06 -0.04 3.22 3.23 1x9lA19 ARG 104 HD3 -0.10 0.02 -0.01 -0.04 3.22 3.08 1x9lA19 ASP 105 H -0.29 0.51 -0.25 -0.55 8.40 7.83 1x9lA19 ASP 105 HA -0.06 0.22 0.73 -0.75 4.63 4.77 1x9lA19 ASP 105 HB2 -0.02 -0.14 -0.00 -0.04 2.71 2.50 1x9lA19 ASP 105 HB3 -0.01 0.02 -0.00 -0.04 2.70 2.66 1x9lA19 GLY 106 H 0.05 0.07 0.08 -0.55 8.43 8.08 1x9lA19 GLY 106 HA2 0.08 0.24 0.77 -0.51 4.01 4.59 1x9lA19 GLY 106 HA3 0.05 -0.18 0.31 -0.51 4.01 3.68 1x9lA19 ASP 107 H 0.10 0.12 0.24 -0.55 8.40 8.31 1x9lA19 ASP 107 HA -0.11 0.21 0.49 -0.75 4.63 4.46 1x9lA19 ASP 107 HB2 0.01 -0.08 0.30 -0.04 2.71 2.91 1x9lA19 ASP 107 HB3 0.01 0.14 0.14 -0.04 2.70 2.94 1x9lA19 HIS 108 H -0.22 0.76 0.26 -0.55 8.41 8.67 1x9lA19 HIS 108 HA -0.06 -0.03 0.27 -0.75 4.63 4.06 1x9lA19 HIS 108 HB2 -0.12 0.00 -0.08 -0.04 3.26 3.03 1x9lA19 HIS 108 HB3 -0.19 0.10 0.08 -0.04 3.20 3.16 1x9lA19 HIS 108 HD2 -0.06 -0.02 -0.56 -0.04 6.97 6.28 1x9lA19 HIS 108 HE1 -0.06 0.08 -0.64 -0.04 7.75 7.08 1x9lA19 VAL 109 H 0.09 0.24 0.11 -0.55 8.24 8.13 1x9lA19 VAL 109 HA -0.00 0.26 0.75 -0.75 4.13 4.38 1x9lA19 VAL 109 HB 0.05 -0.09 0.06 -0.04 2.12 2.09 1x9lA19 VAL 109 HG13 0.03 0.03 -0.33 -0.04 0.97 0.65 1x9lA19 VAL 109 HG23 0.03 0.01 -0.12 -0.04 0.95 0.82 1x9lA19 MET 110 H 0.04 0.91 0.17 -0.55 8.47 9.04 1x9lA19 MET 110 HA 0.10 0.15 0.98 -0.75 4.52 4.99 1x9lA19 MET 110 HB2 0.04 0.03 0.25 -0.04 2.15 2.44 1x9lA19 MET 110 HB3 0.06 0.01 0.11 -0.04 2.03 2.17 1x9lA19 MET 110 HG2 0.22 -0.02 -0.11 -0.04 2.63 2.68 1x9lA19 MET 110 HG3 0.16 0.01 -0.12 -0.04 2.56 2.58 1x9lA19 MET 110 HE3 0.03 -0.00 -0.12 -0.04 2.10 1.97 1x9lA19 LEU 111 H 0.05 0.21 -0.09 -0.55 8.37 7.99 1x9lA19 LEU 111 HA 0.03 0.06 0.50 -0.75 4.35 4.19 1x9lA19 LEU 111 HB2 0.04 -0.01 -0.10 -0.04 1.64 1.52 1x9lA19 LEU 111 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.60 1x9lA19 LEU 111 HG 0.04 -0.03 -0.16 -0.04 1.64 1.45 1x9lA19 LEU 111 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.75 1x9lA19 LEU 111 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1x9lA19 MET 112 H 0.02 0.67 -0.27 -0.55 8.47 8.35 1x9lA19 MET 112 HA 0.02 0.08 0.53 -0.75 4.52 4.40 1x9lA19 MET 112 HB2 0.02 -0.15 0.17 -0.04 2.15 2.14 1x9lA19 MET 112 HB3 0.02 0.01 0.07 -0.04 2.03 2.09 1x9lA19 MET 112 HG2 0.02 0.23 0.16 -0.04 2.63 3.01 1x9lA19 MET 112 HG3 0.01 0.01 0.04 -0.04 2.56 2.58 1x9lA19 MET 112 HE3 0.01 -0.03 0.01 -0.04 2.10 2.06 1x9lA19 GLY 113 H 0.01 0.10 0.06 -0.55 8.43 8.05 1x9lA19 GLY 113 HA2 0.01 0.07 0.30 -0.51 4.01 3.87 1x9lA19 GLY 113 HA3 0.01 0.03 0.54 -0.51 4.01 4.08 1x9lA19 LEU 114 H 0.01 -0.01 -0.19 -0.55 8.37 7.63 1x9lA19 LEU 114 HA 0.01 0.20 0.25 -0.75 4.35 4.06 1x9lA19 LEU 114 HB2 0.01 0.07 0.01 -0.04 1.64 1.69 1x9lA19 LEU 114 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 1x9lA19 LEU 114 HG 0.01 -0.04 -0.02 -0.04 1.64 1.55 1x9lA19 LEU 114 HD13 0.01 0.02 -0.14 -0.04 0.93 0.78 1x9lA19 LEU 114 HD23 0.02 0.02 -0.21 -0.04 0.89 0.69 1x9lA19 LYS 115 H 0.01 0.68 0.28 -0.55 8.42 8.84 1x9lA19 LYS 115 HA 0.01 0.02 0.40 -0.75 4.32 3.99 1x9lA19 LYS 115 HB2 0.01 -0.04 0.15 -0.04 1.87 1.95 1x9lA19 LYS 115 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.68 1x9lA19 LYS 115 HG2 0.01 -0.06 -0.06 -0.04 1.46 1.31 1x9lA19 LYS 115 HG3 0.01 0.05 -0.08 -0.04 1.46 1.39 1x9lA19 LYS 115 HD2 0.01 0.11 -0.56 -0.04 1.69 1.21 1x9lA19 LYS 115 HD3 0.01 -0.04 -0.31 -0.04 1.68 1.30 1x9lA19 LYS 115 HE2 0.01 -0.09 -0.07 -0.04 2.99 2.80 1x9lA19 LYS 115 HE3 0.01 -0.07 -0.07 -0.04 2.99 2.82 1x9lA19 ARG 116 H 0.01 0.07 0.05 -0.55 8.46 8.04 1x9lA19 ARG 116 HA 0.01 0.15 0.31 -0.75 4.34 4.05 1x9lA19 ARG 116 HB2 0.01 -0.05 -0.01 -0.04 1.90 1.81 1x9lA19 ARG 116 HB3 0.01 0.07 -0.08 -0.04 1.80 1.76 1x9lA19 ARG 116 HG2 0.01 -0.05 -0.03 -0.04 1.67 1.56 1x9lA19 ARG 116 HG3 0.01 0.02 -0.00 -0.04 1.67 1.65 1x9lA19 ARG 116 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 1x9lA19 ARG 116 HD3 0.00 0.04 -0.12 -0.04 3.22 3.10 1x9lA19 PRO 117 HA 0.00 0.07 0.58 -0.51 4.44 4.58 1x9lA19 PRO 117 HB2 0.00 0.04 0.07 -0.04 2.28 2.35 1x9lA19 PRO 117 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 1x9lA19 PRO 117 HG2 0.00 -0.00 0.14 -0.04 2.03 2.13 1x9lA19 PRO 117 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 1x9lA19 PRO 117 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 1x9lA19 PRO 117 HD3 0.00 0.18 0.18 -0.04 3.65 3.98 1x9lA19 LEU 118 H 0.01 0.18 0.21 -0.55 8.37 8.22 1x9lA19 LEU 118 HA 0.00 0.08 0.45 -0.75 4.35 4.13 1x9lA19 LEU 118 HB2 0.01 -0.10 -0.00 -0.04 1.64 1.50 1x9lA19 LEU 118 HB3 0.01 -0.04 0.04 -0.04 1.64 1.60 1x9lA19 LEU 118 HG 0.01 0.21 0.06 -0.04 1.64 1.88 1x9lA19 LEU 118 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 1x9lA19 LEU 118 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.69 1x9lA19 LYS 119 H 0.00 0.12 0.20 -0.55 8.42 8.19 1x9lA19 LYS 119 HA -0.00 0.19 0.83 -0.75 4.32 4.59 1x9lA19 LYS 119 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.90 1x9lA19 LYS 119 HB3 -0.00 0.02 -0.08 -0.04 1.79 1.70 1x9lA19 LYS 119 HG2 -0.00 0.00 -0.04 -0.04 1.46 1.38 1x9lA19 LYS 119 HG3 -0.00 0.02 -0.00 -0.04 1.46 1.43 1x9lA19 LYS 119 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.55 1x9lA19 LYS 119 HD3 0.00 0.13 -0.52 -0.04 1.68 1.24 1x9lA19 LYS 119 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 1x9lA19 LYS 119 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 1x9lA19 VAL 120 H -0.01 0.20 0.11 -0.55 8.24 8.00 1x9lA19 VAL 120 HA -0.01 0.08 0.42 -0.75 4.13 3.87 1x9lA19 VAL 120 HB -0.01 0.02 0.26 -0.04 2.12 2.35 1x9lA19 VAL 120 HG13 -0.02 -0.05 0.13 -0.04 0.97 0.99 1x9lA19 VAL 120 HG23 -0.01 -0.00 0.07 -0.04 0.95 0.97 1x9lA19 GLY 121 H -0.01 0.65 0.63 -0.55 8.43 9.16 1x9lA19 GLY 121 HA2 -0.01 -0.00 0.49 -0.51 4.01 3.98 1x9lA19 GLY 121 HA3 -0.01 0.01 0.20 -0.51 4.01 3.71 1x9lA19 GLU 122 H -0.00 0.51 0.30 -0.55 8.60 8.86 1x9lA19 GLU 122 HA 0.00 0.11 0.53 -0.75 4.29 4.18 1x9lA19 GLU 122 HB2 0.00 -0.04 0.25 -0.04 2.09 2.26 1x9lA19 GLU 122 HB3 0.00 -0.00 0.15 -0.04 1.99 2.10 1x9lA19 GLU 122 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 1x9lA19 GLU 122 HG3 0.00 0.07 0.13 -0.04 2.34 2.50 1x9lA19 THR 123 H 0.00 0.19 0.17 -0.55 8.28 8.10 1x9lA19 THR 123 HA 0.01 0.25 0.79 -0.75 4.39 4.69 1x9lA19 THR 123 HB 0.00 -0.03 0.01 -0.04 4.32 4.26 1x9lA19 THR 123 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.92 1x9lA19 VAL 124 H 0.01 0.75 0.28 -0.55 8.24 8.72 1x9lA19 VAL 124 HA 0.01 0.13 0.81 -0.75 4.13 4.33 1x9lA19 VAL 124 HB 0.01 -0.01 -0.03 -0.04 2.12 2.05 1x9lA19 VAL 124 HG13 0.01 0.07 -0.00 -0.04 0.97 1.01 1x9lA19 VAL 124 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 1x9lA19 ASN 125 H 0.01 0.12 0.15 -0.55 8.53 8.26 1x9lA19 ASN 125 HA 0.01 0.19 0.70 -0.75 4.76 4.90 1x9lA19 ASN 125 HB2 0.01 -0.03 0.11 -0.04 2.88 2.92 1x9lA19 ASN 125 HB3 0.01 0.04 -0.04 -0.04 2.79 2.75 1x9lA19 ASN 125 HD21 0.01 0.04 -0.13 -0.04 7.03 6.91 1x9lA19 ASN 125 HD22 0.01 -0.01 -0.10 -0.04 7.74 7.60 1x9lA19 ILE 126 H 0.01 0.69 0.40 -0.55 8.25 8.80 1x9lA19 ILE 126 HA 0.02 0.30 0.76 -0.75 4.18 4.50 1x9lA19 ILE 126 HB 0.02 -0.01 -0.14 -0.04 1.89 1.72 1x9lA19 ILE 126 HG12 0.02 -0.04 -0.42 -0.04 1.49 1.00 1x9lA19 ILE 126 HG13 0.02 0.09 -0.44 -0.04 1.21 0.84 1x9lA19 ILE 126 HG23 0.02 0.01 -0.14 -0.04 0.93 0.79 1x9lA19 ILE 126 HD13 0.03 -0.03 -0.18 -0.04 0.88 0.66 1x9lA19 THR 127 H 0.01 0.85 0.25 -0.55 8.28 8.85 1x9lA19 THR 127 HA 0.01 0.33 1.05 -0.75 4.39 5.03 1x9lA19 THR 127 HB 0.01 -0.03 0.14 -0.04 4.32 4.39 1x9lA19 THR 127 HG23 0.01 0.06 -0.06 -0.04 1.22 1.19 1x9lA19 LEU 128 H 0.01 0.38 0.18 -0.55 8.37 8.40 1x9lA19 LEU 128 HA 0.02 0.04 0.41 -0.75 4.35 4.07 1x9lA19 LEU 128 HB2 0.02 -0.09 0.10 -0.04 1.64 1.63 1x9lA19 LEU 128 HB3 0.02 0.03 0.04 -0.04 1.64 1.69 1x9lA19 LEU 128 HG 0.01 0.09 0.07 -0.04 1.64 1.77 1x9lA19 LEU 128 HD13 0.01 -0.04 -0.17 -0.04 0.93 0.69 1x9lA19 LEU 128 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1x9lA19 LYS 129 H 0.02 0.13 -0.03 -0.55 8.42 7.99 1x9lA19 LYS 129 HA 0.00 0.23 0.40 -0.75 4.32 4.20 1x9lA19 LYS 129 HB2 0.01 0.08 -0.24 -0.04 1.87 1.67 1x9lA19 LYS 129 HB3 0.01 0.08 -0.11 -0.04 1.79 1.73 1x9lA19 LYS 129 HG2 -0.01 -0.04 -0.27 -0.04 1.46 1.10 1x9lA19 LYS 129 HG3 -0.01 0.01 -0.12 -0.04 1.46 1.30 1x9lA19 LYS 129 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.59 1x9lA19 LYS 129 HD3 0.00 0.10 0.00 -0.04 1.68 1.75 1x9lA19 LYS 129 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1x9lA19 LYS 129 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1x9lA19 ALA 130 H -0.00 0.66 0.15 -0.55 8.40 8.66 1x9lA19 ALA 130 HA -0.02 0.06 1.07 -0.75 4.34 4.69 1x9lA19 ALA 130 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.34 1x9lA19 THR 131 H -0.08 0.70 0.27 -0.55 8.28 8.61 1x9lA19 THR 131 HA -0.10 0.10 0.23 -0.75 4.39 3.86 1x9lA19 THR 131 HB -0.13 0.03 0.01 -0.04 4.32 4.19 1x9lA19 THR 131 HG23 -0.28 0.03 0.05 -0.04 1.22 0.98 1x9lA19 ASP 132 H -0.05 0.04 -0.33 -0.55 8.40 7.52 1x9lA19 ASP 132 HA -0.04 0.14 0.44 -0.75 4.63 4.42 1x9lA19 ASP 132 HB2 -0.03 0.05 0.12 -0.04 2.71 2.81 1x9lA19 ASP 132 HB3 -0.04 -0.00 0.04 -0.04 2.70 2.66 1x9lA19 GLY 133 H -0.03 0.39 -0.61 -0.55 8.43 7.63 1x9lA19 GLY 133 HA2 -0.02 0.04 0.17 -0.51 4.01 3.69 1x9lA19 GLY 133 HA3 -0.02 0.08 0.50 -0.51 4.01 4.07 1x9lA19 ARG 134 H -0.02 0.34 -0.14 -0.55 8.46 8.09 1x9lA19 ARG 134 HA -0.01 0.19 0.43 -0.75 4.34 4.20 1x9lA19 ARG 134 HB2 -0.01 -0.08 -0.05 -0.04 1.90 1.72 1x9lA19 ARG 134 HB3 -0.00 -0.11 0.08 -0.04 1.80 1.73 1x9lA19 ARG 134 HG2 -0.00 -0.03 -0.12 -0.04 1.67 1.48 1x9lA19 ARG 134 HG3 -0.00 0.11 -0.13 -0.04 1.67 1.61 1x9lA19 ARG 134 HD2 -0.01 0.08 -0.21 -0.04 3.22 3.04 1x9lA19 ARG 134 HD3 -0.01 -0.07 -0.12 -0.04 3.22 2.97 1x9lA19 THR 135 H -0.00 0.41 0.23 -0.55 8.28 8.36 1x9lA19 THR 135 HA 0.00 0.26 0.68 -0.75 4.39 4.58 1x9lA19 THR 135 HB -0.00 0.02 -0.00 -0.04 4.32 4.29 1x9lA19 THR 135 HG23 -0.00 0.03 0.08 -0.04 1.22 1.29 1x9lA19 LEU 136 H 0.01 0.32 0.15 -0.55 8.37 8.30 1x9lA19 LEU 136 HA 0.00 0.15 0.48 -0.75 4.35 4.23 1x9lA19 LEU 136 HB2 0.01 -0.07 -0.02 -0.04 1.64 1.52 1x9lA19 LEU 136 HB3 0.01 0.05 -0.08 -0.04 1.64 1.58 1x9lA19 LEU 136 HG 0.00 0.08 0.08 -0.04 1.64 1.77 1x9lA19 LEU 136 HD13 0.00 -0.04 -0.35 -0.04 0.93 0.50 1x9lA19 LEU 136 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 1x9lA19 ASN 137 H 0.01 0.26 0.09 -0.55 8.53 8.34 1x9lA19 ASN 137 HA 0.01 0.29 0.99 -0.75 4.76 5.29 1x9lA19 ASN 137 HB2 0.01 -0.01 0.02 -0.04 2.88 2.86 1x9lA19 ASN 137 HB3 0.01 -0.02 0.17 -0.04 2.79 2.90 1x9lA19 ASN 137 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.96 1x9lA19 ASN 137 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.62 1x9lA19 VAL 138 H 0.01 0.79 0.36 -0.55 8.24 8.85 1x9lA19 VAL 138 HA 0.01 0.16 0.82 -0.75 4.13 4.36 1x9lA19 VAL 138 HB 0.02 0.01 -0.05 -0.04 2.12 2.05 1x9lA19 VAL 138 HG13 0.02 0.04 -0.28 -0.04 0.97 0.70 1x9lA19 VAL 138 HG23 0.01 -0.01 -0.28 -0.04 0.95 0.63 1x9lA19 ALA 139 H 0.01 0.18 0.10 -0.55 8.40 8.15 1x9lA19 ALA 139 HA 0.01 0.12 0.69 -0.75 4.34 4.40 1x9lA19 ALA 139 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 1x9lA19 ALA 140 H 0.01 0.74 0.24 -0.55 8.40 8.85 1x9lA19 ALA 140 HA 0.02 0.18 0.68 -0.75 4.34 4.47 1x9lA19 ALA 140 HB3 0.02 -0.01 -0.09 -0.04 1.41 1.29 1x9lA19 THR 141 H 0.02 0.71 0.31 -0.55 8.28 8.77 1x9lA19 THR 141 HA 0.01 0.18 0.69 -0.75 4.39 4.51 1x9lA19 THR 141 HB 0.00 -0.06 0.22 -0.04 4.32 4.45 1x9lA19 THR 141 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.11 1x9lA19 VAL 142 H 0.00 0.69 0.11 -0.55 8.24 8.50 1x9lA19 VAL 142 HA 0.00 0.14 0.58 -0.75 4.13 4.10 1x9lA19 VAL 142 HB 0.00 0.02 0.19 -0.04 2.12 2.30 1x9lA19 VAL 142 HG13 0.01 -0.06 -0.32 -0.04 0.97 0.56 1x9lA19 VAL 142 HG23 0.01 0.01 -0.22 -0.04 0.95 0.70 1x9lA19 LYS 143 H -0.02 0.69 0.30 -0.55 8.42 8.84 1x9lA19 LYS 143 HA -0.03 0.01 0.67 -0.75 4.32 4.22 1x9lA19 LYS 143 HB2 -0.06 -0.02 0.05 -0.04 1.87 1.79 1x9lA19 LYS 143 HB3 -0.05 0.04 -0.08 -0.04 1.79 1.67 1x9lA19 LYS 143 HG2 -0.02 -0.06 -0.53 -0.04 1.46 0.81 1x9lA19 LYS 143 HG3 -0.03 -0.01 -0.12 -0.04 1.46 1.25 1x9lA19 LYS 143 HD2 -0.02 0.07 -0.25 -0.04 1.69 1.45 1x9lA19 LYS 143 HD3 -0.01 -0.00 -0.15 -0.04 1.68 1.48 1x9lA19 LYS 143 HE2 -0.02 -0.05 -0.06 -0.04 2.99 2.82 1x9lA19 LYS 143 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1x9lA19 LYS 144 H -0.03 0.13 0.09 -0.55 8.42 8.06 1x9lA19 LYS 144 HA -0.05 0.05 0.74 -0.75 4.32 4.30 1x9lA19 LYS 144 HB2 -0.02 0.05 0.01 -0.04 1.87 1.87 1x9lA19 LYS 144 HB3 -0.01 0.03 0.08 -0.04 1.79 1.85 1x9lA19 LYS 144 HG2 -0.02 -0.11 0.14 -0.04 1.46 1.43 1x9lA19 LYS 144 HG3 -0.02 -0.03 -0.02 -0.04 1.46 1.35 1x9lA19 LYS 144 HD2 -0.01 0.05 -0.07 -0.04 1.69 1.62 1x9lA19 LYS 144 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.55 1x9lA19 LYS 144 HE2 -0.01 -0.12 -0.03 -0.04 2.99 2.79 1x9lA19 LYS 144 HE3 -0.00 0.04 -0.09 -0.04 2.99 2.89 1x9lA19 ASN 145 H -0.13 0.38 0.22 -0.55 8.53 8.46 1x9lA19 ASN 145 HA -0.06 0.05 0.33 -0.75 4.76 4.32 1x9lA19 ASN 145 HB2 -0.10 0.06 -0.45 -0.04 2.88 2.34 1x9lA19 ASN 145 HB3 -0.13 -0.00 -0.11 -0.04 2.79 2.51 1x9lA19 ASN 145 HD21 -0.05 0.55 0.32 -0.04 7.03 7.82 1x9lA19 ASN 145 HD22 -0.03 -0.06 0.07 -0.04 7.74 7.68 1x9lA19 ILE 146 H -0.06 0.17 0.09 -0.55 8.25 7.90 1x9lA19 ILE 146 HA -0.01 0.03 0.27 -0.75 4.18 3.71 1x9lA19 ILE 146 HB 0.02 -0.01 0.15 -0.04 1.89 2.01 1x9lA19 ILE 146 HG12 -0.27 -0.04 -0.47 -0.04 1.49 0.67 1x9lA19 ILE 146 HG13 -0.40 0.11 -0.09 -0.04 1.21 0.79 1x9lA19 ILE 146 HG23 -0.04 0.01 0.01 -0.04 0.93 0.87 1x9lA19 ILE 146 HD13 -0.08 -0.00 -0.03 -0.04 0.88 0.72 1x9lA19 GLU 147 H -0.00 0.05 -0.40 -0.55 8.60 7.70 1x9lA19 GLU 147 HA 0.15 0.14 0.61 -0.75 4.29 4.44 1x9lA19 GLU 147 HB2 0.06 0.08 -0.03 -0.04 2.09 2.15 1x9lA19 GLU 147 HB3 0.04 0.06 -0.08 -0.04 1.99 1.97 1x9lA19 GLU 147 HG2 0.00 0.01 -0.06 -0.04 2.34 2.25 1x9lA19 GLU 147 HG3 0.01 -0.09 0.01 -0.04 2.34 2.22 1x9lA19 GLY 148 H 0.07 0.29 0.06 -0.55 8.43 8.30 1x9lA19 GLY 148 HA2 0.02 -0.04 0.42 -0.51 4.01 3.89 1x9lA19 GLY 148 HA3 0.02 0.04 0.32 -0.51 4.01 3.88 1x9lA19 ARG 149 H 0.01 0.15 0.21 -0.55 8.46 8.28 1x9lA19 ARG 149 HA 0.00 0.20 0.53 -0.75 4.34 4.32 1x9lA19 ARG 149 HB2 0.00 -0.04 0.10 -0.04 1.90 1.92 1x9lA19 ARG 149 HB3 0.00 0.02 0.06 -0.04 1.80 1.84 1x9lA19 ARG 149 HG2 0.01 0.02 -0.08 -0.04 1.67 1.58 1x9lA19 ARG 149 HG3 0.01 0.17 0.04 -0.04 1.67 1.84 1x9lA19 ARG 149 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.13 1x9lA19 ARG 149 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15