============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 27 0.840 23.216 -17.203 31.669 -99.200 -91.000 PHE 29 1.000 17.327 -14.330 33.836 -99.200 -91.000 TYR 32 0.840 25.698 -13.715 28.840 -99.200 -91.000 TRP 36 1.040 11.256 -16.787 25.118 -99.200 -91.000 TRP6 36 1.020 10.911 -18.863 26.201 -99.200 -91.000 HIS 41 0.900 6.010 -31.777 12.890 -99.200 -91.000 TRP 47 1.040 14.219 -13.499 17.668 -99.200 -91.000 TRP6 47 1.020 13.240 -11.371 17.342 -99.200 -91.000 TYR 54 0.840 20.147 -3.932 34.850 -99.200 -91.000 TYR 60 0.840 6.779 -9.165 22.552 -99.200 -91.000 PHE 64 1.000 5.830 -15.982 15.915 -99.200 -91.000 TYR 80 0.840 8.332 -17.750 34.308 -99.200 -91.000 TYR 94 0.840 6.076 -22.448 20.827 -99.200 -91.000 TYR 95 0.840 14.447 -25.828 20.446 -99.200 -91.000 TYR 101 0.840 22.190 -5.656 28.699 -99.200 -91.000 TYR 102 0.840 25.924 -3.815 26.737 -99.200 -91.000 TRP 107 1.040 24.929 -9.610 16.021 -99.200 -91.000 TRP6 107 1.020 26.293 -11.141 14.853 -99.200 -91.000 TYR 108 0.840 27.270 -14.359 18.607 -99.200 -91.000 PHE 109 1.000 19.318 -16.047 18.257 -99.200 -91.000 TRP 112 1.040 20.340 -22.279 20.489 -99.200 -91.000 TRP6 112 1.020 18.511 -21.964 19.011 -99.200 -91.000 PHE 121 1.000 -5.072 -33.118 21.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xiwH1 GLU 1 HA 0.02 -0.04 0.14 -0.75 4.29 3.67 1xiwH1 GLU 1 HB2 0.02 -0.12 0.14 -0.04 2.09 2.08 1xiwH1 GLU 1 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 1xiwH1 GLU 1 HG2 0.02 -0.03 -0.08 -0.04 2.34 2.20 1xiwH1 GLU 1 HG3 0.02 0.11 -0.34 -0.04 2.34 2.09 1xiwH1 VAL 2 H 0.02 0.06 0.08 -0.55 8.24 7.86 1xiwH1 VAL 2 HA 0.11 0.26 0.67 -0.75 4.13 4.41 1xiwH1 VAL 2 HB -0.02 -0.03 0.15 -0.04 2.12 2.18 1xiwH1 VAL 2 HG13 -0.10 -0.02 -0.19 -0.04 0.97 0.62 1xiwH1 VAL 2 HG23 0.02 -0.00 -0.04 -0.04 0.95 0.89 1xiwH1 GLN 3 H 0.11 0.59 0.37 -0.55 8.47 8.99 1xiwH1 GLN 3 HA 0.04 0.14 0.79 -0.75 4.36 4.57 1xiwH1 GLN 3 HB2 0.03 -0.01 -0.08 -0.04 2.15 2.05 1xiwH1 GLN 3 HB3 0.03 -0.03 -0.05 -0.04 2.02 1.93 1xiwH1 GLN 3 HG2 0.03 0.11 -0.24 -0.04 2.40 2.27 1xiwH1 GLN 3 HG3 0.03 0.06 -0.81 -0.04 2.39 1.62 1xiwH1 GLN 3 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.85 1xiwH1 GLN 3 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 1xiwH1 LEU 4 H 0.04 0.29 0.08 -0.55 8.37 8.24 1xiwH1 LEU 4 HA 0.02 0.27 0.74 -0.75 4.35 4.63 1xiwH1 LEU 4 HB2 0.01 0.01 -0.15 -0.04 1.64 1.47 1xiwH1 LEU 4 HB3 -0.05 -0.05 -0.13 -0.04 1.64 1.37 1xiwH1 LEU 4 HG 0.02 -0.03 -0.42 -0.04 1.64 1.17 1xiwH1 LEU 4 HD13 -0.14 -0.02 -0.30 -0.04 0.93 0.43 1xiwH1 LEU 4 HD23 0.12 0.05 -0.15 -0.04 0.89 0.87 1xiwH1 GLN 5 H -0.01 0.78 0.22 -0.55 8.47 8.91 1xiwH1 GLN 5 HA 0.02 0.10 1.00 -0.75 4.36 4.71 1xiwH1 GLN 5 HB2 0.00 0.01 0.01 -0.04 2.15 2.14 1xiwH1 GLN 5 HB3 -0.01 -0.00 0.21 -0.04 2.02 2.17 1xiwH1 GLN 5 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.32 1xiwH1 GLN 5 HG3 0.00 0.05 -0.22 -0.04 2.39 2.19 1xiwH1 GLN 5 HE21 0.02 -0.03 0.04 -0.04 6.97 6.96 1xiwH1 GLN 5 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 1xiwH1 GLN 6 H 0.02 0.09 0.23 -0.55 8.47 8.26 1xiwH1 GLN 6 HA 0.04 0.26 0.99 -0.75 4.36 4.89 1xiwH1 GLN 6 HB2 0.03 0.08 0.03 -0.04 2.15 2.24 1xiwH1 GLN 6 HB3 0.08 0.08 0.11 -0.04 2.02 2.25 1xiwH1 GLN 6 HG2 0.02 0.07 -0.01 -0.04 2.40 2.44 1xiwH1 GLN 6 HG3 0.01 -0.13 -0.01 -0.04 2.39 2.23 1xiwH1 GLN 6 HE21 0.09 0.46 0.07 -0.04 6.97 7.55 1xiwH1 GLN 6 HE22 0.16 0.10 -0.08 -0.04 7.69 7.83 1xiwH1 SER 7 H 0.07 0.26 0.29 -0.55 8.46 8.53 1xiwH1 SER 7 HA 0.03 0.05 0.49 -0.75 4.49 4.31 1xiwH1 SER 7 HB2 0.04 0.06 0.17 -0.04 3.95 4.18 1xiwH1 SER 7 HB3 0.05 -0.04 0.18 -0.04 3.93 4.09 1xiwH1 GLY 8 H 0.03 0.02 0.17 -0.55 8.43 8.11 1xiwH1 GLY 8 HA2 0.02 0.11 0.45 -0.51 4.01 4.08 1xiwH1 GLY 8 HA3 0.02 0.01 0.40 -0.51 4.01 3.93 1xiwH1 PRO 9 HA 0.04 0.22 0.59 -0.51 4.44 4.78 1xiwH1 PRO 9 HB2 0.04 0.03 0.03 -0.04 2.28 2.34 1xiwH1 PRO 9 HB3 0.03 -0.06 0.20 -0.04 2.02 2.14 1xiwH1 PRO 9 HG2 0.03 0.01 0.08 -0.04 2.03 2.12 1xiwH1 PRO 9 HG3 0.02 0.02 0.09 -0.04 2.03 2.13 1xiwH1 PRO 9 HD2 0.02 0.04 0.26 -0.04 3.68 3.97 1xiwH1 PRO 9 HD3 0.02 0.13 0.24 -0.04 3.65 4.00 1xiwH1 GLU 10 H 0.05 0.62 0.44 -0.55 8.60 9.17 1xiwH1 GLU 10 HA 0.04 0.16 0.93 -0.75 4.29 4.66 1xiwH1 GLU 10 HB2 0.04 -0.08 0.00 -0.04 2.09 2.01 1xiwH1 GLU 10 HB3 0.02 0.00 0.00 -0.04 1.99 1.97 1xiwH1 GLU 10 HG2 0.03 0.11 -0.23 -0.04 2.34 2.21 1xiwH1 GLU 10 HG3 0.01 -0.07 -0.12 -0.04 2.34 2.12 1xiwH1 LEU 11 H 0.04 0.26 0.19 -0.55 8.37 8.32 1xiwH1 LEU 11 HA 0.13 0.24 0.97 -0.75 4.35 4.93 1xiwH1 LEU 11 HB2 0.07 -0.02 0.12 -0.04 1.64 1.77 1xiwH1 LEU 11 HB3 0.18 0.02 0.03 -0.04 1.64 1.83 1xiwH1 LEU 11 HG 0.09 -0.02 -0.17 -0.04 1.64 1.49 1xiwH1 LEU 11 HD13 0.16 -0.00 -0.04 -0.04 0.93 1.00 1xiwH1 LEU 11 HD23 0.16 0.04 -0.08 -0.04 0.89 0.97 1xiwH1 VAL 12 H 0.03 0.70 0.36 -0.55 8.24 8.78 1xiwH1 VAL 12 HA -0.07 0.13 0.80 -0.75 4.13 4.25 1xiwH1 VAL 12 HB -0.04 0.03 0.00 -0.04 2.12 2.07 1xiwH1 VAL 12 HG13 -0.01 -0.01 -0.38 -0.04 0.97 0.53 1xiwH1 VAL 12 HG23 0.00 0.00 -0.34 -0.04 0.95 0.58 1xiwH1 LYS 13 H -0.09 0.12 0.16 -0.55 8.42 8.04 1xiwH1 LYS 13 HA -0.18 0.30 0.72 -0.75 4.32 4.40 1xiwH1 LYS 13 HB2 -0.08 -0.04 0.11 -0.04 1.87 1.81 1xiwH1 LYS 13 HB3 -0.09 0.05 0.08 -0.04 1.79 1.79 1xiwH1 LYS 13 HG2 -0.23 0.15 0.09 -0.04 1.46 1.43 1xiwH1 LYS 13 HG3 -0.17 -0.08 0.02 -0.04 1.46 1.19 1xiwH1 LYS 13 HD2 -0.08 -0.02 0.03 -0.04 1.69 1.58 1xiwH1 LYS 13 HD3 -0.08 -0.00 0.04 -0.04 1.68 1.59 1xiwH1 LYS 13 HE2 -0.12 0.05 0.02 -0.04 2.99 2.90 1xiwH1 LYS 13 HE3 -0.10 -0.02 0.01 -0.04 2.99 2.83 1xiwH1 PRO 14 HA -0.01 0.15 0.24 -0.51 4.44 4.30 1xiwH1 PRO 14 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.24 1xiwH1 PRO 14 HB3 -0.00 0.03 0.12 -0.04 2.02 2.12 1xiwH1 PRO 14 HG2 0.00 -0.01 -0.04 -0.04 2.03 1.94 1xiwH1 PRO 14 HG3 0.01 -0.03 -0.13 -0.04 2.03 1.84 1xiwH1 PRO 14 HD2 -0.06 0.10 0.05 -0.04 3.68 3.73 1xiwH1 PRO 14 HD3 -0.08 0.20 -0.08 -0.04 3.65 3.65 1xiwH1 GLY 15 H -0.01 0.94 0.21 -0.55 8.43 9.02 1xiwH1 GLY 15 HA2 -0.02 -0.02 0.32 -0.51 4.01 3.79 1xiwH1 GLY 15 HA3 -0.02 0.08 0.52 -0.51 4.01 4.08 1xiwH1 ALA 16 H -0.03 0.32 -0.39 -0.55 8.40 7.76 1xiwH1 ALA 16 HA -0.03 0.12 0.66 -0.75 4.34 4.34 1xiwH1 ALA 16 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 1xiwH1 SER 17 H -0.04 0.18 0.23 -0.55 8.46 8.28 1xiwH1 SER 17 HA -0.06 0.33 0.92 -0.75 4.49 4.92 1xiwH1 SER 17 HB2 -0.05 -0.05 0.06 -0.04 3.95 3.86 1xiwH1 SER 17 HB3 -0.07 0.06 0.04 -0.04 3.93 3.92 1xiwH1 MET 18 H -0.09 0.57 0.32 -0.55 8.47 8.73 1xiwH1 MET 18 HA -0.06 0.11 0.69 -0.75 4.52 4.51 1xiwH1 MET 18 HB2 -0.04 0.05 -0.27 -0.04 2.15 1.84 1xiwH1 MET 18 HB3 -0.08 -0.02 -0.08 -0.04 2.03 1.81 1xiwH1 MET 18 HG2 -0.03 -0.01 -0.16 -0.04 2.63 2.39 1xiwH1 MET 18 HG3 -0.06 0.02 -0.26 -0.04 2.56 2.22 1xiwH1 MET 18 HE3 -0.02 0.10 0.12 -0.04 2.10 2.26 1xiwH1 LYS 19 H -0.05 0.23 0.13 -0.55 8.42 8.17 1xiwH1 LYS 19 HA -0.12 0.31 1.11 -0.75 4.32 4.86 1xiwH1 LYS 19 HB2 -0.09 -0.02 -0.13 -0.04 1.87 1.59 1xiwH1 LYS 19 HB3 -0.05 -0.02 0.06 -0.04 1.79 1.75 1xiwH1 LYS 19 HG2 0.10 0.07 -0.35 -0.04 1.46 1.24 1xiwH1 LYS 19 HG3 -0.07 -0.01 -0.24 -0.04 1.46 1.10 1xiwH1 LYS 19 HD2 -0.19 -0.01 -0.14 -0.04 1.69 1.30 1xiwH1 LYS 19 HD3 -0.55 -0.02 -0.18 -0.04 1.68 0.89 1xiwH1 LYS 19 HE2 -0.18 0.01 -0.14 -0.04 2.99 2.64 1xiwH1 LYS 19 HE3 -0.13 -0.01 -0.11 -0.04 2.99 2.69 1xiwH1 ILE 20 H -0.17 0.66 0.30 -0.55 8.25 8.49 1xiwH1 ILE 20 HA 0.03 0.15 0.81 -0.75 4.18 4.41 1xiwH1 ILE 20 HB -0.26 -0.04 0.07 -0.04 1.89 1.63 1xiwH1 ILE 20 HG12 -0.02 0.07 -0.12 -0.04 1.49 1.38 1xiwH1 ILE 20 HG13 -0.17 -0.03 -0.15 -0.04 1.21 0.82 1xiwH1 ILE 20 HG23 0.22 0.03 -0.09 -0.04 0.93 1.04 1xiwH1 ILE 20 HD13 -0.13 0.00 -0.09 -0.04 0.88 0.62 1xiwH1 SER 21 H 0.10 0.11 0.25 -0.55 8.46 8.37 1xiwH1 SER 21 HA -0.03 0.35 1.14 -0.75 4.49 5.20 1xiwH1 SER 21 HB2 -0.25 -0.00 0.02 -0.04 3.95 3.68 1xiwH1 SER 21 HB3 0.19 0.01 -0.09 -0.04 3.93 4.00 1xiwH1 CYS 22 H -0.15 0.38 0.19 -0.55 8.50 8.38 1xiwH1 CYS 22 HA -0.00 0.18 0.66 -0.75 4.58 4.66 1xiwH1 CYS 22 HB2 -0.01 0.01 -0.22 -0.04 2.97 2.70 1xiwH1 CYS 22 HB3 0.05 0.03 0.08 -0.04 2.97 3.10 1xiwH1 LYS 23 H -0.05 0.75 0.27 -0.55 8.42 8.83 1xiwH1 LYS 23 HA -0.17 0.16 0.91 -0.75 4.32 4.46 1xiwH1 LYS 23 HB2 -0.10 -0.06 0.08 -0.04 1.87 1.76 1xiwH1 LYS 23 HB3 -0.06 0.02 0.23 -0.04 1.79 1.94 1xiwH1 LYS 23 HG2 -0.06 -0.06 -0.03 -0.04 1.46 1.27 1xiwH1 LYS 23 HG3 -0.07 -0.05 -0.31 -0.04 1.46 0.98 1xiwH1 LYS 23 HD2 -0.19 0.19 0.14 -0.04 1.69 1.79 1xiwH1 LYS 23 HD3 -0.16 -0.06 0.02 -0.04 1.68 1.45 1xiwH1 LYS 23 HE2 -0.14 0.13 0.08 -0.04 2.99 3.02 1xiwH1 LYS 23 HE3 -0.08 -0.14 0.02 -0.04 2.99 2.75 1xiwH1 ALA 24 H -0.24 0.67 0.49 -0.55 8.40 8.78 1xiwH1 ALA 24 HA 0.01 0.24 0.97 -0.75 4.34 4.81 1xiwH1 ALA 24 HB3 -0.09 -0.02 0.09 -0.04 1.41 1.35 1xiwH1 SER 25 H 0.03 0.64 0.45 -0.55 8.46 9.03 1xiwH1 SER 25 HA -0.10 0.11 0.86 -0.75 4.49 4.61 1xiwH1 SER 25 HB2 -0.02 -0.02 0.13 -0.04 3.95 3.99 1xiwH1 SER 25 HB3 -0.04 0.03 -0.09 -0.04 3.93 3.78 1xiwH1 GLY 26 H -0.02 0.12 0.15 -0.55 8.43 8.14 1xiwH1 GLY 26 HA2 0.03 0.01 0.28 -0.51 4.01 3.82 1xiwH1 GLY 26 HA3 0.07 0.28 0.25 -0.51 4.01 4.11 1xiwH1 TYR 27 H -0.11 0.22 -0.29 -0.55 8.29 7.57 1xiwH1 TYR 27 HA 0.04 0.11 0.53 -0.75 4.56 4.49 1xiwH1 TYR 27 HB2 0.00 -0.05 0.01 -0.04 3.06 2.98 1xiwH1 TYR 27 HB3 -0.06 0.10 -0.36 -0.04 2.98 2.62 1xiwH1 TYR 27 HD2 0.04 0.11 -0.33 -0.04 7.15 6.93 1xiwH1 TYR 27 HE2 0.03 0.06 -0.18 -0.04 6.85 6.72 1xiwH1 SER 28 H 0.29 0.17 0.06 -0.55 8.46 8.43 1xiwH1 SER 28 HA 0.04 0.09 0.52 -0.75 4.49 4.39 1xiwH1 SER 28 HB2 0.09 0.07 0.09 -0.04 3.95 4.16 1xiwH1 SER 28 HB3 0.18 0.01 0.17 -0.04 3.93 4.25 1xiwH1 PHE 29 H 0.04 0.26 0.23 -0.55 8.34 8.31 1xiwH1 PHE 29 HA -0.17 0.10 0.24 -0.75 4.62 4.04 1xiwH1 PHE 29 HB2 -0.22 0.14 0.16 -0.04 3.15 3.20 1xiwH1 PHE 29 HB3 -0.05 -0.03 0.13 -0.04 3.06 3.06 1xiwH1 PHE 29 HD2 -0.04 0.01 -0.05 -0.04 7.28 7.16 1xiwH1 PHE 29 HE2 0.03 -0.01 -0.20 -0.04 7.38 7.16 1xiwH1 PHE 29 HZ 0.04 0.01 -0.36 -0.04 7.32 6.97 1xiwH1 THR 30 H 0.10 0.08 -0.22 -0.55 8.28 7.69 1xiwH1 THR 30 HA -0.10 0.13 0.57 -0.75 4.39 4.23 1xiwH1 THR 30 HB 0.00 -0.02 0.11 -0.04 4.32 4.38 1xiwH1 THR 30 HG23 0.20 0.02 -0.11 -0.04 1.22 1.28 1xiwH1 GLY 31 H 0.13 0.51 -0.40 -0.55 8.43 8.13 1xiwH1 GLY 31 HA2 -0.27 0.12 0.74 -0.51 4.01 4.08 1xiwH1 GLY 31 HA3 -0.12 -0.02 0.32 -0.51 4.01 3.68 1xiwH1 TYR 32 H 0.16 0.33 -0.21 -0.55 8.29 8.02 1xiwH1 TYR 32 HA 0.02 -0.03 0.78 -0.75 4.56 4.57 1xiwH1 TYR 32 HB2 0.06 -0.00 -0.09 -0.04 3.06 2.99 1xiwH1 TYR 32 HB3 -0.11 0.21 0.06 -0.04 2.98 3.10 1xiwH1 TYR 32 HD2 0.04 0.07 -0.26 -0.04 7.15 6.96 1xiwH1 TYR 32 HE2 -0.01 -0.06 -0.07 -0.04 6.85 6.67 1xiwH1 THR 33 H 0.01 0.57 -0.02 -0.55 8.28 8.30 1xiwH1 THR 33 HA -0.09 0.08 0.75 -0.75 4.39 4.38 1xiwH1 THR 33 HB -0.06 -0.01 -0.03 -0.04 4.32 4.19 1xiwH1 THR 33 HG23 -0.02 0.00 -0.11 -0.04 1.22 1.05 1xiwH1 MET 34 H -0.05 0.53 0.38 -0.55 8.47 8.78 1xiwH1 MET 34 HA -0.14 0.20 1.02 -0.75 4.52 4.85 1xiwH1 MET 34 HB2 -0.05 0.03 -0.02 -0.04 2.15 2.06 1xiwH1 MET 34 HB3 0.00 -0.05 0.09 -0.04 2.03 2.02 1xiwH1 MET 34 HG2 -0.05 -0.05 -0.08 -0.04 2.63 2.41 1xiwH1 MET 34 HG3 -0.44 0.05 -0.16 -0.04 2.56 1.97 1xiwH1 MET 34 HE3 0.13 0.00 -0.13 -0.04 2.10 2.06 1xiwH1 ASN 35 H -0.35 0.56 0.34 -0.55 8.53 8.54 1xiwH1 ASN 35 HA -0.04 0.27 1.18 -0.75 4.76 5.41 1xiwH1 ASN 35 HB2 -0.51 0.04 0.01 -0.04 2.88 2.39 1xiwH1 ASN 35 HB3 -0.09 -0.04 0.01 -0.04 2.79 2.63 1xiwH1 ASN 35 HD21 0.14 0.01 -0.27 -0.04 7.03 6.86 1xiwH1 ASN 35 HD22 -0.05 0.28 -0.22 -0.04 7.74 7.71 1xiwH1 TRP 36 H -0.17 0.48 0.37 -0.55 7.97 8.11 1xiwH1 TRP 36 HA -0.17 0.36 1.11 -0.75 4.62 5.16 1xiwH1 TRP 36 HB2 -0.28 -0.06 0.04 -0.04 3.23 2.89 1xiwH1 TRP 36 HB3 -0.15 0.03 -0.06 -0.04 3.23 3.01 1xiwH1 TRP 36 HD1 -0.16 0.02 -0.33 -0.04 7.22 6.71 1xiwH1 TRP 36 HE1 -0.05 0.00 -0.28 -0.04 10.20 9.84 1xiwH1 TRP 36 HE3 -0.01 0.04 -0.26 -0.04 7.59 7.31 1xiwH1 TRP 36 HZ2 -0.05 -0.01 -0.56 -0.04 7.44 6.78 1xiwH1 TRP 36 HZ3 -0.01 0.00 -0.31 -0.04 7.13 6.77 1xiwH1 TRP 36 HH2 -0.05 0.01 -0.49 -0.04 7.19 6.63 1xiwH1 VAL 37 H 0.11 0.72 0.37 -0.55 8.24 8.89 1xiwH1 VAL 37 HA -0.00 0.25 1.08 -0.75 4.13 4.70 1xiwH1 VAL 37 HB 0.15 -0.02 0.02 -0.04 2.12 2.22 1xiwH1 VAL 37 HG13 0.25 0.00 -0.24 -0.04 0.97 0.94 1xiwH1 VAL 37 HG23 -0.25 -0.02 -0.29 -0.04 0.95 0.36 1xiwH1 LYS 38 H 0.02 0.67 0.37 -0.55 8.42 8.93 1xiwH1 LYS 38 HA -0.17 0.21 0.97 -0.75 4.32 4.57 1xiwH1 LYS 38 HB2 -0.02 -0.02 -0.05 -0.04 1.87 1.73 1xiwH1 LYS 38 HB3 -0.04 -0.01 0.12 -0.04 1.79 1.82 1xiwH1 LYS 38 HG2 -0.08 -0.04 -0.41 -0.04 1.46 0.89 1xiwH1 LYS 38 HG3 -0.49 0.03 -0.16 -0.04 1.46 0.80 1xiwH1 LYS 38 HD2 0.28 -0.03 -0.11 -0.04 1.69 1.79 1xiwH1 LYS 38 HD3 0.29 -0.04 -0.11 -0.04 1.68 1.78 1xiwH1 LYS 38 HE2 0.11 -0.03 -0.14 -0.04 2.99 2.88 1xiwH1 LYS 38 HE3 0.07 0.07 -0.24 -0.04 2.99 2.85 1xiwH1 GLN 39 H -0.17 0.72 0.28 -0.55 8.47 8.76 1xiwH1 GLN 39 HA 0.03 0.14 0.90 -0.75 4.36 4.67 1xiwH1 GLN 39 HB2 0.17 -0.02 -0.07 -0.04 2.15 2.18 1xiwH1 GLN 39 HB3 0.10 0.02 0.18 -0.04 2.02 2.28 1xiwH1 GLN 39 HG2 -0.02 -0.03 -0.25 -0.04 2.40 2.06 1xiwH1 GLN 39 HG3 0.02 -0.02 -0.08 -0.04 2.39 2.28 1xiwH1 GLN 39 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.90 1xiwH1 GLN 39 HE22 0.01 -0.06 -0.04 -0.04 7.69 7.56 1xiwH1 SER 40 H -0.01 0.28 -0.05 -0.55 8.46 8.14 1xiwH1 SER 40 HA -0.16 0.15 1.08 -0.75 4.49 4.80 1xiwH1 SER 40 HB2 0.01 0.08 0.10 -0.04 3.95 4.10 1xiwH1 SER 40 HB3 -0.03 0.06 -0.10 -0.04 3.93 3.82 1xiwH1 HIS 41 H -0.13 0.18 0.15 -0.55 8.41 8.07 1xiwH1 HIS 41 HA 0.02 -0.06 0.47 -0.75 4.63 4.31 1xiwH1 HIS 41 HB2 0.02 0.06 0.14 -0.04 3.26 3.43 1xiwH1 HIS 41 HB3 0.01 0.01 0.04 -0.04 3.20 3.22 1xiwH1 HIS 41 HD2 0.01 0.05 0.04 -0.04 6.97 7.01 1xiwH1 HIS 41 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 1xiwH1 GLY 42 H 0.12 0.08 0.24 -0.55 8.43 8.32 1xiwH1 GLY 42 HA2 0.06 -0.05 0.35 -0.51 4.01 3.86 1xiwH1 GLY 42 HA3 0.07 0.22 0.83 -0.51 4.01 4.62 1xiwH1 LYS 43 H 0.06 -0.02 0.16 -0.55 8.42 8.07 1xiwH1 LYS 43 HA 0.03 0.02 0.30 -0.75 4.32 3.92 1xiwH1 LYS 43 HB2 0.04 0.17 -0.14 -0.04 1.87 1.90 1xiwH1 LYS 43 HB3 0.03 -0.14 0.17 -0.04 1.79 1.81 1xiwH1 LYS 43 HG2 0.04 0.02 0.05 -0.04 1.46 1.52 1xiwH1 LYS 43 HG3 0.05 -0.15 -0.08 -0.04 1.46 1.25 1xiwH1 LYS 43 HD2 0.03 0.03 -0.05 -0.04 1.69 1.66 1xiwH1 LYS 43 HD3 0.02 0.00 0.00 -0.04 1.68 1.67 1xiwH1 LYS 43 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 1xiwH1 LYS 43 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 1xiwH1 ASN 44 H 0.04 -0.02 0.12 -0.55 8.53 8.13 1xiwH1 ASN 44 HA 0.06 -0.07 0.42 -0.75 4.76 4.42 1xiwH1 ASN 44 HB2 0.06 -0.04 -0.21 -0.04 2.88 2.65 1xiwH1 ASN 44 HB3 0.07 0.24 0.49 -0.04 2.79 3.55 1xiwH1 ASN 44 HD21 0.07 -0.05 0.02 -0.04 7.03 7.03 1xiwH1 ASN 44 HD22 0.06 -0.00 0.02 -0.04 7.74 7.77 1xiwH1 LEU 45 H 0.07 -0.03 0.14 -0.55 8.37 8.00 1xiwH1 LEU 45 HA 0.10 0.21 0.49 -0.75 4.35 4.40 1xiwH1 LEU 45 HB2 0.15 -0.03 0.00 -0.04 1.64 1.72 1xiwH1 LEU 45 HB3 0.18 0.01 -0.03 -0.04 1.64 1.76 1xiwH1 LEU 45 HG 0.04 -0.11 0.10 -0.04 1.64 1.63 1xiwH1 LEU 45 HD13 0.03 0.01 -0.03 -0.04 0.93 0.89 1xiwH1 LEU 45 HD23 0.07 0.01 -0.07 -0.04 0.89 0.85 1xiwH1 GLU 46 H 0.13 0.44 0.34 -0.55 8.60 8.96 1xiwH1 GLU 46 HA 0.24 0.14 0.88 -0.75 4.29 4.80 1xiwH1 GLU 46 HB2 0.19 -0.09 0.09 -0.04 2.09 2.24 1xiwH1 GLU 46 HB3 0.41 -0.00 -0.01 -0.04 1.99 2.34 1xiwH1 GLU 46 HG2 0.21 0.06 -0.08 -0.04 2.34 2.48 1xiwH1 GLU 46 HG3 0.17 0.15 -0.19 -0.04 2.34 2.43 1xiwH1 TRP 47 H 0.42 0.18 0.13 -0.55 7.97 8.15 1xiwH1 TRP 47 HA -0.02 0.13 0.74 -0.75 4.62 4.72 1xiwH1 TRP 47 HB2 0.10 0.02 0.04 -0.04 3.23 3.35 1xiwH1 TRP 47 HB3 0.13 -0.02 0.14 -0.04 3.23 3.44 1xiwH1 TRP 47 HD1 -0.33 0.00 -0.07 -0.04 7.22 6.78 1xiwH1 TRP 47 HE1 -0.03 0.05 -0.16 -0.04 10.20 10.02 1xiwH1 TRP 47 HE3 0.14 -0.03 -0.12 -0.04 7.59 7.55 1xiwH1 TRP 47 HZ2 0.02 0.02 -0.20 -0.04 7.44 7.24 1xiwH1 TRP 47 HZ3 0.12 -0.03 -0.25 -0.04 7.13 6.93 1xiwH1 TRP 47 HH2 0.05 0.03 -0.30 -0.04 7.19 6.93 1xiwH1 MET 48 H -0.54 0.78 0.46 -0.55 8.47 8.62 1xiwH1 MET 48 HA -0.34 0.09 0.72 -0.75 4.52 4.24 1xiwH1 MET 48 HB2 -0.36 0.04 0.01 -0.04 2.15 1.80 1xiwH1 MET 48 HB3 -0.50 -0.03 -0.03 -0.04 2.03 1.43 1xiwH1 MET 48 HG2 -1.74 0.00 -0.15 -0.04 2.63 0.70 1xiwH1 MET 48 HG3 -0.43 0.05 -0.10 -0.04 2.56 2.04 1xiwH1 MET 48 HE3 -0.35 0.01 -0.13 -0.04 2.10 1.59 1xiwH1 GLY 49 H -1.37 0.27 0.30 -0.55 8.43 7.08 1xiwH1 GLY 49 HA2 -1.55 0.08 0.43 -0.51 4.01 2.46 1xiwH1 GLY 49 HA3 -0.60 0.09 0.57 -0.51 4.01 3.56 1xiwH1 LEU 50 H -0.13 0.68 0.42 -0.55 8.37 8.79 1xiwH1 LEU 50 HA 0.07 0.31 1.11 -0.75 4.35 5.09 1xiwH1 LEU 50 HB2 0.15 0.07 0.06 -0.04 1.64 1.87 1xiwH1 LEU 50 HB3 0.55 -0.03 -0.13 -0.04 1.64 1.99 1xiwH1 LEU 50 HG 0.30 0.02 0.10 -0.04 1.64 2.01 1xiwH1 LEU 50 HD13 0.02 -0.01 -0.36 -0.04 0.93 0.54 1xiwH1 LEU 50 HD23 0.22 0.00 -0.11 -0.04 0.89 0.96 1xiwH1 ILE 51 H 0.02 0.65 0.37 -0.55 8.25 8.75 1xiwH1 ILE 51 HA -0.05 0.22 0.85 -0.75 4.18 4.44 1xiwH1 ILE 51 HB 0.01 -0.00 -0.26 -0.04 1.89 1.59 1xiwH1 ILE 51 HG12 0.02 -0.03 -0.51 -0.04 1.49 0.93 1xiwH1 ILE 51 HG13 -0.01 0.06 -0.48 -0.04 1.21 0.74 1xiwH1 ILE 51 HG23 0.10 0.01 -0.16 -0.04 0.93 0.85 1xiwH1 ILE 51 HD13 0.07 0.02 -0.44 -0.04 0.88 0.49 1xiwH1 ASN 52 H -0.04 0.73 0.21 -0.55 8.53 8.88 1xiwH1 ASN 52 HA -0.13 0.19 0.76 -0.75 4.76 4.83 1xiwH1 ASN 52 HB2 -0.16 0.11 0.12 -0.04 2.88 2.91 1xiwH1 ASN 52 HB3 -0.05 -0.09 0.28 -0.04 2.79 2.89 1xiwH1 ASN 52 HD21 0.06 0.03 0.01 -0.04 7.03 7.08 1xiwH1 ASN 52 HD22 -0.19 0.07 0.03 -0.04 7.74 7.61 1xiwH1 PRO 53 HA -0.01 0.05 0.35 -0.51 4.44 4.31 1xiwH1 PRO 53 HB2 -0.43 0.02 -0.03 -0.04 2.28 1.80 1xiwH1 PRO 53 HB3 -0.78 -0.04 -0.03 -0.04 2.02 1.12 1xiwH1 PRO 53 HG2 -0.43 0.31 0.15 -0.04 2.03 2.02 1xiwH1 PRO 53 HG3 -0.25 -0.04 0.02 -0.04 2.03 1.71 1xiwH1 PRO 53 HD2 -0.04 0.11 0.25 -0.04 3.68 3.95 1xiwH1 PRO 53 HD3 -0.10 0.20 0.49 -0.04 3.65 4.20 1xiwH1 TYR 54 H 0.20 0.16 -0.15 -0.55 8.29 7.95 1xiwH1 TYR 54 HA 0.03 0.08 0.51 -0.75 4.56 4.42 1xiwH1 TYR 54 HB2 0.05 0.18 0.18 -0.04 3.06 3.43 1xiwH1 TYR 54 HB3 0.19 -0.06 0.10 -0.04 2.98 3.17 1xiwH1 TYR 54 HD2 0.05 -0.03 0.02 -0.04 7.15 7.16 1xiwH1 TYR 54 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.79 1xiwH1 LYS 55 H 0.07 0.02 -0.14 -0.55 8.42 7.81 1xiwH1 LYS 55 HA -0.21 0.23 0.81 -0.75 4.32 4.39 1xiwH1 LYS 55 HB2 -0.01 -0.06 0.08 -0.04 1.87 1.84 1xiwH1 LYS 55 HB3 -0.04 0.04 0.07 -0.04 1.79 1.81 1xiwH1 LYS 55 HG2 0.07 -0.07 -0.09 -0.04 1.46 1.33 1xiwH1 LYS 55 HG3 0.04 0.01 -0.00 -0.04 1.46 1.47 1xiwH1 LYS 55 HD2 -0.08 0.01 0.02 -0.04 1.69 1.59 1xiwH1 LYS 55 HD3 -0.33 0.10 -0.04 -0.04 1.68 1.37 1xiwH1 LYS 55 HE2 -0.06 -0.02 -0.07 -0.04 2.99 2.80 1xiwH1 LYS 55 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 1xiwH1 GLY 56 H 0.01 0.41 -0.09 -0.55 8.43 8.21 1xiwH1 GLY 56 HA2 0.03 -0.01 0.25 -0.51 4.01 3.77 1xiwH1 GLY 56 HA3 0.01 0.07 0.45 -0.51 4.01 4.03 1xiwH1 VAL 57 H -0.01 0.01 -0.14 -0.55 8.24 7.55 1xiwH1 VAL 57 HA 0.01 0.18 0.79 -0.75 4.13 4.36 1xiwH1 VAL 57 HB -0.02 -0.11 0.08 -0.04 2.12 2.02 1xiwH1 VAL 57 HG13 0.00 0.01 -0.14 -0.04 0.97 0.80 1xiwH1 VAL 57 HG23 -0.00 0.04 -0.11 -0.04 0.95 0.83 1xiwH1 SER 58 H 0.01 0.20 0.21 -0.55 8.46 8.34 1xiwH1 SER 58 HA -0.10 0.21 1.13 -0.75 4.49 4.97 1xiwH1 SER 58 HB2 -0.04 -0.01 0.08 -0.04 3.95 3.94 1xiwH1 SER 58 HB3 -0.62 0.04 0.03 -0.04 3.93 3.34 1xiwH1 THR 59 H -0.18 0.67 0.31 -0.55 8.28 8.54 1xiwH1 THR 59 HA 0.06 0.12 0.82 -0.75 4.39 4.63 1xiwH1 THR 59 HB 0.14 -0.04 0.09 -0.04 4.32 4.48 1xiwH1 THR 59 HG23 0.23 0.00 -0.11 -0.04 1.22 1.30 1xiwH1 TYR 60 H 0.23 0.17 0.12 -0.55 8.29 8.26 1xiwH1 TYR 60 HA -0.15 0.17 1.15 -0.75 4.56 4.98 1xiwH1 TYR 60 HB2 0.03 -0.05 -0.02 -0.04 3.06 2.97 1xiwH1 TYR 60 HB3 -0.00 0.15 -0.05 -0.04 2.98 3.03 1xiwH1 TYR 60 HD2 -0.04 0.02 -0.09 -0.04 7.15 7.00 1xiwH1 TYR 60 HE2 -0.06 -0.04 -0.18 -0.04 6.85 6.53 1xiwH1 ASN 61 H -0.07 0.74 0.24 -0.55 8.53 8.90 1xiwH1 ASN 61 HA 0.41 0.05 0.55 -0.75 4.76 5.02 1xiwH1 ASN 61 HB2 0.19 0.12 0.04 -0.04 2.88 3.19 1xiwH1 ASN 61 HB3 0.34 0.01 0.26 -0.04 2.79 3.36 1xiwH1 ASN 61 HD21 0.35 -0.06 0.05 -0.04 7.03 7.33 1xiwH1 ASN 61 HD22 0.50 0.62 0.18 -0.04 7.74 9.00 1xiwH1 GLN 62 H 0.18 0.19 0.17 -0.55 8.47 8.47 1xiwH1 GLN 62 HA 0.08 0.08 0.32 -0.75 4.36 4.09 1xiwH1 GLN 62 HB2 0.09 0.05 0.17 -0.04 2.15 2.41 1xiwH1 GLN 62 HB3 0.06 -0.02 0.10 -0.04 2.02 2.12 1xiwH1 GLN 62 HG2 0.03 0.02 -0.01 -0.04 2.40 2.40 1xiwH1 GLN 62 HG3 0.01 -0.00 -0.04 -0.04 2.39 2.32 1xiwH1 GLN 62 HE21 0.03 0.01 0.02 -0.04 6.97 6.99 1xiwH1 GLN 62 HE22 0.02 0.00 0.01 -0.04 7.69 7.69 1xiwH1 LYS 63 H 0.04 0.07 -0.24 -0.55 8.42 7.74 1xiwH1 LYS 63 HA -0.15 0.07 0.36 -0.75 4.32 3.85 1xiwH1 LYS 63 HB2 -0.11 -0.02 0.08 -0.04 1.87 1.79 1xiwH1 LYS 63 HB3 -0.24 0.01 0.01 -0.04 1.79 1.53 1xiwH1 LYS 63 HG2 -1.02 0.03 -0.18 -0.04 1.46 0.26 1xiwH1 LYS 63 HG3 -0.30 -0.01 0.06 -0.04 1.46 1.17 1xiwH1 LYS 63 HD2 -0.11 -0.01 -0.00 -0.04 1.69 1.52 1xiwH1 LYS 63 HD3 -0.21 0.01 -0.04 -0.04 1.68 1.40 1xiwH1 LYS 63 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.95 1xiwH1 LYS 63 HE3 -0.39 0.01 -0.07 -0.04 2.99 2.51 1xiwH1 PHE 64 H 0.09 0.47 -0.34 -0.55 8.34 8.01 1xiwH1 PHE 64 HA -0.02 0.19 0.91 -0.75 4.62 4.94 1xiwH1 PHE 64 HB2 -0.02 0.17 0.14 -0.04 3.15 3.40 1xiwH1 PHE 64 HB3 -0.03 -0.07 0.12 -0.04 3.06 3.05 1xiwH1 PHE 64 HD2 0.01 0.01 -0.01 -0.04 7.28 7.26 1xiwH1 PHE 64 HE2 0.09 0.03 -0.13 -0.04 7.38 7.33 1xiwH1 PHE 64 HZ 0.08 0.04 -0.10 -0.04 7.32 7.30 1xiwH1 LYS 65 H 0.00 0.44 -0.12 -0.55 8.42 8.18 1xiwH1 LYS 65 HA -0.31 0.06 0.37 -0.75 4.32 3.68 1xiwH1 LYS 65 HB2 -0.04 0.16 0.19 -0.04 1.87 2.14 1xiwH1 LYS 65 HB3 -0.11 -0.00 -0.03 -0.04 1.79 1.61 1xiwH1 LYS 65 HG2 0.07 0.02 -0.16 -0.04 1.46 1.35 1xiwH1 LYS 65 HG3 0.03 -0.05 0.01 -0.04 1.46 1.42 1xiwH1 LYS 65 HD2 -0.27 0.04 0.04 -0.04 1.69 1.46 1xiwH1 LYS 65 HD3 0.12 -0.06 -0.01 -0.04 1.68 1.69 1xiwH1 LYS 65 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1xiwH1 LYS 65 HE3 -0.07 0.03 -0.02 -0.04 2.99 2.89 1xiwH1 ASP 66 H -0.07 0.15 -0.19 -0.55 8.40 7.74 1xiwH1 ASP 66 HA -0.10 0.14 0.58 -0.75 4.63 4.50 1xiwH1 ASP 66 HB2 -0.05 0.01 0.09 -0.04 2.71 2.71 1xiwH1 ASP 66 HB3 -0.06 -0.03 0.04 -0.04 2.70 2.61 1xiwH1 LYS 67 H -0.04 0.24 -0.51 -0.55 8.42 7.56 1xiwH1 LYS 67 HA -0.03 0.20 0.84 -0.75 4.32 4.58 1xiwH1 LYS 67 HB2 0.04 -0.02 -0.03 -0.04 1.87 1.82 1xiwH1 LYS 67 HB3 0.15 0.03 0.10 -0.04 1.79 2.03 1xiwH1 LYS 67 HG2 0.20 -0.02 -0.06 -0.04 1.46 1.53 1xiwH1 LYS 67 HG3 0.03 -0.04 -0.22 -0.04 1.46 1.19 1xiwH1 LYS 67 HD2 0.02 -0.09 -0.05 -0.04 1.69 1.53 1xiwH1 LYS 67 HD3 -0.01 0.01 0.16 -0.04 1.68 1.79 1xiwH1 LYS 67 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 1xiwH1 LYS 67 HE3 0.05 -0.08 -0.05 -0.04 2.99 2.87 1xiwH1 ALA 68 H -0.09 0.47 0.11 -0.55 8.40 8.36 1xiwH1 ALA 68 HA -0.12 0.42 1.21 -0.75 4.34 5.09 1xiwH1 ALA 68 HB3 -0.08 -0.03 -0.11 -0.04 1.41 1.15 1xiwH1 THR 69 H -0.12 0.43 0.22 -0.55 8.28 8.26 1xiwH1 THR 69 HA 0.05 0.15 0.81 -0.75 4.39 4.65 1xiwH1 THR 69 HB -0.07 -0.09 0.10 -0.04 4.32 4.23 1xiwH1 THR 69 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.07 1xiwH1 LEU 70 H 0.25 0.16 0.07 -0.55 8.37 8.31 1xiwH1 LEU 70 HA -0.08 0.32 0.97 -0.75 4.35 4.80 1xiwH1 LEU 70 HB2 -0.04 -0.04 -0.04 -0.04 1.64 1.48 1xiwH1 LEU 70 HB3 0.06 0.04 -0.08 -0.04 1.64 1.62 1xiwH1 LEU 70 HG -0.04 -0.02 -0.19 -0.04 1.64 1.34 1xiwH1 LEU 70 HD13 -0.09 0.02 -0.38 -0.04 0.93 0.43 1xiwH1 LEU 70 HD23 -0.44 0.01 -0.23 -0.04 0.89 0.18 1xiwH1 THR 71 H 0.11 0.57 0.35 -0.55 8.28 8.76 1xiwH1 THR 71 HA 0.09 0.18 0.67 -0.75 4.39 4.58 1xiwH1 THR 71 HB 0.09 -0.00 0.09 -0.04 4.32 4.46 1xiwH1 THR 71 HG23 0.02 0.01 -0.27 -0.04 1.22 0.94 1xiwH1 VAL 72 H 0.16 0.33 0.23 -0.55 8.24 8.41 1xiwH1 VAL 72 HA 0.31 0.19 0.77 -0.75 4.13 4.65 1xiwH1 VAL 72 HB 0.50 0.02 -0.02 -0.04 2.12 2.59 1xiwH1 VAL 72 HG13 0.23 -0.03 -0.24 -0.04 0.97 0.89 1xiwH1 VAL 72 HG23 0.18 -0.02 -0.10 -0.04 0.95 0.96 1xiwH1 ASP 73 H 0.18 0.74 0.22 -0.55 8.40 8.99 1xiwH1 ASP 73 HA 0.12 0.21 0.92 -0.75 4.63 5.12 1xiwH1 ASP 73 HB2 0.14 0.00 0.18 -0.04 2.71 3.00 1xiwH1 ASP 73 HB3 0.08 -0.09 0.10 -0.04 2.70 2.75 1xiwH1 LYS 74 H 0.14 0.30 0.04 -0.55 8.42 8.36 1xiwH1 LYS 74 HA 0.25 0.05 0.42 -0.75 4.32 4.29 1xiwH1 LYS 74 HB2 0.11 0.01 0.05 -0.04 1.87 1.99 1xiwH1 LYS 74 HB3 0.16 0.01 0.05 -0.04 1.79 1.98 1xiwH1 LYS 74 HG2 0.25 0.04 0.00 -0.04 1.46 1.71 1xiwH1 LYS 74 HG3 0.16 -0.00 0.06 -0.04 1.46 1.63 1xiwH1 LYS 74 HD2 0.10 -0.04 0.03 -0.04 1.69 1.74 1xiwH1 LYS 74 HD3 0.17 -0.06 0.03 -0.04 1.68 1.78 1xiwH1 LYS 74 HE2 0.10 0.15 0.17 -0.04 2.99 3.37 1xiwH1 LYS 74 HE3 0.05 -0.05 0.01 -0.04 2.99 2.97 1xiwH1 SER 75 H 0.05 0.04 -0.29 -0.55 8.46 7.72 1xiwH1 SER 75 HA 0.02 0.09 0.36 -0.75 4.49 4.21 1xiwH1 SER 75 HB2 0.01 0.06 0.02 -0.04 3.95 4.00 1xiwH1 SER 75 HB3 0.02 0.00 0.08 -0.04 3.93 4.00 1xiwH1 SER 76 H -0.04 0.18 -0.25 -0.55 8.46 7.79 1xiwH1 SER 76 HA -0.07 0.25 0.92 -0.75 4.49 4.83 1xiwH1 SER 76 HB2 -0.06 0.03 0.10 -0.04 3.95 3.98 1xiwH1 SER 76 HB3 -0.02 -0.03 -0.05 -0.04 3.93 3.79 1xiwH1 SER 77 H -0.23 0.23 -0.15 -0.55 8.46 7.76 1xiwH1 SER 77 HA -1.33 -0.05 0.35 -0.75 4.49 2.70 1xiwH1 SER 77 HB2 -0.32 0.24 -0.05 -0.04 3.95 3.78 1xiwH1 SER 77 HB3 -0.56 -0.03 0.34 -0.04 3.93 3.63 1xiwH1 THR 78 H -0.41 0.26 -0.00 -0.55 8.28 7.57 1xiwH1 THR 78 HA -0.35 0.31 1.11 -0.75 4.39 4.71 1xiwH1 THR 78 HB -0.17 -0.11 -0.03 -0.04 4.32 3.96 1xiwH1 THR 78 HG23 -0.60 0.01 -0.25 -0.04 1.22 0.34 1xiwH1 ALA 79 H -0.10 0.63 0.31 -0.55 8.40 8.69 1xiwH1 ALA 79 HA 0.23 0.14 1.00 -0.75 4.34 4.96 1xiwH1 ALA 79 HB3 0.31 0.01 0.04 -0.04 1.41 1.73 1xiwH1 TYR 80 H 0.30 0.78 0.34 -0.55 8.29 9.16 1xiwH1 TYR 80 HA 0.10 0.34 1.15 -0.75 4.56 5.40 1xiwH1 TYR 80 HB2 -0.01 -0.07 -0.10 -0.04 3.06 2.84 1xiwH1 TYR 80 HB3 -0.07 0.02 -0.12 -0.04 2.98 2.77 1xiwH1 TYR 80 HD2 0.02 0.03 -0.35 -0.04 7.15 6.82 1xiwH1 TYR 80 HE2 0.01 -0.02 -0.18 -0.04 6.85 6.61 1xiwH1 MET 81 H -0.32 0.55 0.24 -0.55 8.47 8.39 1xiwH1 MET 81 HA -0.48 0.28 0.91 -0.75 4.52 4.46 1xiwH1 MET 81 HB2 -2.41 0.00 -0.16 -0.04 2.15 -0.46 1xiwH1 MET 81 HB3 -1.42 -0.05 0.04 -0.04 2.03 0.56 1xiwH1 MET 81 HG2 -0.58 -0.00 -0.45 -0.04 2.63 1.56 1xiwH1 MET 81 HG3 -0.55 0.01 -0.16 -0.04 2.56 1.82 1xiwH1 MET 81 HE3 -0.51 -0.00 -0.16 -0.04 2.10 1.39 1xiwH1 GLU 82 H -0.21 0.60 0.24 -0.55 8.60 8.69 1xiwH1 GLU 82 HA -0.17 0.26 1.10 -0.75 4.29 4.72 1xiwH1 GLU 82 HB2 -0.12 -0.05 -0.02 -0.04 2.09 1.86 1xiwH1 GLU 82 HB3 -0.11 -0.01 0.12 -0.04 1.99 1.95 1xiwH1 GLU 82 HG2 -0.10 0.04 -0.39 -0.04 2.34 1.84 1xiwH1 GLU 82 HG3 -0.10 0.00 -0.17 -0.04 2.34 2.03 1xiwH1 LEU 83 H -0.18 0.68 0.37 -0.55 8.37 8.69 1xiwH1 LEU 83 HA -0.15 0.37 0.96 -0.75 4.35 4.77 1xiwH1 LEU 83 HB2 -0.18 -0.08 0.11 -0.04 1.64 1.44 1xiwH1 LEU 83 HB3 -0.14 0.06 -0.02 -0.04 1.64 1.50 1xiwH1 LEU 83 HG -0.41 -0.04 -0.24 -0.04 1.64 0.91 1xiwH1 LEU 83 HD13 -0.76 -0.01 -0.11 -0.04 0.93 0.01 1xiwH1 LEU 83 HD23 -0.30 0.02 -0.18 -0.04 0.89 0.39 1xiwH1 LEU 84 H -0.08 0.72 0.28 -0.55 8.37 8.74 1xiwH1 LEU 84 HA -0.06 0.05 0.89 -0.75 4.35 4.48 1xiwH1 LEU 84 HB2 -0.06 0.14 0.01 -0.04 1.64 1.70 1xiwH1 LEU 84 HB3 -0.05 -0.08 0.02 -0.04 1.64 1.49 1xiwH1 LEU 84 HG -0.09 0.10 -0.22 -0.04 1.64 1.39 1xiwH1 LEU 84 HD13 -0.07 0.02 -0.17 -0.04 0.93 0.67 1xiwH1 LEU 84 HD23 -0.07 -0.02 -0.22 -0.04 0.89 0.53 1xiwH1 SER 85 H -0.04 0.09 0.00 -0.55 8.46 7.96 1xiwH1 SER 85 HA -0.03 0.11 0.19 -0.75 4.49 4.01 1xiwH1 SER 85 HB2 -0.03 -0.03 0.00 -0.04 3.95 3.86 1xiwH1 SER 85 HB3 -0.02 0.07 -0.02 -0.04 3.93 3.92 1xiwH1 LEU 86 H -0.02 0.74 -0.12 -0.55 8.37 8.42 1xiwH1 LEU 86 HA 0.01 0.10 0.32 -0.75 4.35 4.03 1xiwH1 LEU 86 HB2 -0.01 -0.05 -0.10 -0.04 1.64 1.44 1xiwH1 LEU 86 HB3 0.01 -0.03 -0.18 -0.04 1.64 1.40 1xiwH1 LEU 86 HG -0.03 0.16 -0.22 -0.04 1.64 1.51 1xiwH1 LEU 86 HD13 -0.03 -0.04 -0.37 -0.04 0.93 0.46 1xiwH1 LEU 86 HD23 -0.02 0.00 -0.19 -0.04 0.89 0.64 1xiwH1 THR 87 H 0.04 0.23 0.21 -0.55 8.28 8.21 1xiwH1 THR 87 HA 0.02 0.14 0.74 -0.75 4.39 4.54 1xiwH1 THR 87 HB 0.03 -0.04 0.17 -0.04 4.32 4.43 1xiwH1 THR 87 HG23 0.01 0.09 -0.11 -0.04 1.22 1.16 1xiwH1 SER 88 H 0.05 0.19 0.14 -0.55 8.46 8.29 1xiwH1 SER 88 HA 0.09 0.19 0.47 -0.75 4.49 4.49 1xiwH1 SER 88 HB2 0.08 0.06 0.21 -0.04 3.95 4.26 1xiwH1 SER 88 HB3 0.08 -0.01 0.18 -0.04 3.93 4.13 1xiwH1 GLU 89 H 0.06 0.01 -0.39 -0.55 8.60 7.74 1xiwH1 GLU 89 HA 0.07 0.14 0.47 -0.75 4.29 4.22 1xiwH1 GLU 89 HB2 0.06 -0.00 -0.04 -0.04 2.09 2.06 1xiwH1 GLU 89 HB3 0.06 0.07 0.07 -0.04 1.99 2.14 1xiwH1 GLU 89 HG2 0.04 -0.09 0.02 -0.04 2.34 2.27 1xiwH1 GLU 89 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 1xiwH1 ASP 90 H 0.09 0.43 -0.38 -0.55 8.40 7.99 1xiwH1 ASP 90 HA 0.19 0.15 0.57 -0.75 4.63 4.78 1xiwH1 ASP 90 HB2 0.09 0.08 0.01 -0.04 2.71 2.85 1xiwH1 ASP 90 HB3 0.14 -0.01 0.01 -0.04 2.70 2.80 1xiwH1 SER 91 H 0.10 0.28 -0.32 -0.55 8.46 7.97 1xiwH1 SER 91 HA 0.12 0.15 0.47 -0.75 4.49 4.48 1xiwH1 SER 91 HB2 0.09 0.09 0.24 -0.04 3.95 4.33 1xiwH1 SER 91 HB3 0.09 -0.02 0.17 -0.04 3.93 4.13 1xiwH1 ALA 92 H 0.05 0.46 0.48 -0.55 8.40 8.84 1xiwH1 ALA 92 HA -0.14 -0.02 0.54 -0.75 4.34 3.97 1xiwH1 ALA 92 HB3 -0.37 0.05 -0.27 -0.04 1.41 0.78 1xiwH1 VAL 93 H -0.23 0.68 0.36 -0.55 8.24 8.50 1xiwH1 VAL 93 HA -0.12 0.19 0.90 -0.75 4.13 4.34 1xiwH1 VAL 93 HB -0.07 -0.02 0.17 -0.04 2.12 2.17 1xiwH1 VAL 93 HG13 -0.37 -0.01 -0.20 -0.04 0.97 0.35 1xiwH1 VAL 93 HG23 -0.08 -0.01 -0.06 -0.04 0.95 0.76 1xiwH1 TYR 94 H 0.03 0.73 0.35 -0.55 8.29 8.86 1xiwH1 TYR 94 HA 0.09 0.29 1.13 -0.75 4.56 5.31 1xiwH1 TYR 94 HB2 0.07 0.00 0.10 -0.04 3.06 3.19 1xiwH1 TYR 94 HB3 0.20 -0.02 -0.04 -0.04 2.98 3.09 1xiwH1 TYR 94 HD2 -0.00 0.03 -0.11 -0.04 7.15 7.02 1xiwH1 TYR 94 HE2 -0.04 0.03 -0.08 -0.04 6.85 6.71 1xiwH1 TYR 95 H 0.35 0.74 0.37 -0.55 8.29 9.20 1xiwH1 TYR 95 HA 0.10 0.09 0.98 -0.75 4.56 4.98 1xiwH1 TYR 95 HB2 0.18 -0.04 0.04 -0.04 3.06 3.19 1xiwH1 TYR 95 HB3 0.17 0.09 -0.13 -0.04 2.98 3.07 1xiwH1 TYR 95 HD2 0.20 0.11 -0.18 -0.04 7.15 7.24 1xiwH1 TYR 95 HE2 0.05 0.05 -0.20 -0.04 6.85 6.71 1xiwH1 CYS 96 H -0.18 0.09 0.19 -0.55 8.50 8.06 1xiwH1 CYS 96 HA -1.24 0.36 1.03 -0.75 4.58 3.97 1xiwH1 CYS 96 HB2 -1.04 0.05 0.02 -0.04 2.97 1.95 1xiwH1 CYS 96 HB3 -2.24 0.01 -0.04 -0.04 2.97 0.66 1xiwH1 ALA 97 H -0.69 0.65 0.31 -0.55 8.40 8.13 1xiwH1 ALA 97 HA -0.53 0.20 0.93 -0.75 4.34 4.19 1xiwH1 ALA 97 HB3 -1.49 -0.01 -0.15 -0.04 1.41 -0.28 1xiwH1 ARG 98 H -0.30 0.61 0.30 -0.55 8.46 8.52 1xiwH1 ARG 98 HA -0.16 0.26 0.74 -0.75 4.34 4.42 1xiwH1 ARG 98 HB2 -0.22 -0.02 0.03 -0.04 1.90 1.65 1xiwH1 ARG 98 HB3 -0.28 -0.12 0.11 -0.04 1.80 1.47 1xiwH1 ARG 98 HG2 -0.21 0.05 -0.06 -0.04 1.67 1.41 1xiwH1 ARG 98 HG3 -0.16 0.08 -0.02 -0.04 1.67 1.54 1xiwH1 ARG 98 HD2 -1.64 -0.01 -0.15 -0.04 3.22 1.38 1xiwH1 ARG 98 HD3 -1.08 -0.00 -0.13 -0.04 3.22 1.96 1xiwH1 SER 99 H -0.05 0.71 0.37 -0.55 8.46 8.94 1xiwH1 SER 99 HA -0.20 0.06 0.59 -0.75 4.49 4.19 1xiwH1 SER 99 HB2 -0.33 0.05 0.18 -0.04 3.95 3.81 1xiwH1 SER 99 HB3 0.15 -0.04 -0.16 -0.04 3.93 3.84 1xiwH1 GLY 100 H -0.41 0.57 0.11 -0.55 8.43 8.15 1xiwH1 GLY 100 HA2 -0.06 0.06 0.44 -0.51 4.01 3.94 1xiwH1 GLY 100 HA3 -0.19 -0.07 0.14 -0.51 4.01 3.38 1xiwH1 TYR 101 H -0.11 0.21 0.24 -0.55 8.29 8.08 1xiwH1 TYR 101 HA -0.21 0.08 0.40 -0.75 4.56 4.07 1xiwH1 TYR 101 HB2 -0.36 0.27 -0.13 -0.04 3.06 2.79 1xiwH1 TYR 101 HB3 -0.48 -0.09 0.09 -0.04 2.98 2.46 1xiwH1 TYR 101 HD2 -1.30 -0.01 -0.29 -0.04 7.15 5.51 1xiwH1 TYR 101 HE2 -0.23 -0.07 -0.01 -0.04 6.85 6.50 1xiwH1 TYR 102 H 0.15 0.00 -0.04 -0.55 8.29 7.85 1xiwH1 TYR 102 HA 0.00 0.29 0.77 -0.75 4.56 4.87 1xiwH1 TYR 102 HB2 0.03 -0.04 0.05 -0.04 3.06 3.06 1xiwH1 TYR 102 HB3 0.05 -0.04 0.13 -0.04 2.98 3.08 1xiwH1 TYR 102 HD2 0.07 -0.02 0.03 -0.04 7.15 7.19 1xiwH1 TYR 102 HE2 -0.01 0.04 -0.01 -0.04 6.85 6.83 1xiwH1 GLY 103 H 0.20 0.22 0.13 -0.55 8.43 8.43 1xiwH1 GLY 103 HA2 0.15 0.10 0.31 -0.51 4.01 4.06 1xiwH1 GLY 103 HA3 0.13 0.11 0.31 -0.51 4.01 4.05 1xiwH1 ASP 104 H 0.16 0.02 -0.44 -0.55 8.40 7.59 1xiwH1 ASP 104 HA 0.29 0.18 0.58 -0.75 4.63 4.93 1xiwH1 ASP 104 HB2 0.12 0.06 0.06 -0.04 2.71 2.91 1xiwH1 ASP 104 HB3 0.10 0.02 0.05 -0.04 2.70 2.83 1xiwH1 SER 105 H -0.03 0.31 -0.16 -0.55 8.46 8.04 1xiwH1 SER 105 HA -0.82 0.21 0.65 -0.75 4.49 3.78 1xiwH1 SER 105 HB2 -0.69 0.02 0.19 -0.04 3.95 3.42 1xiwH1 SER 105 HB3 -0.11 0.11 -0.21 -0.04 3.93 3.68 1xiwH1 ASP 106 H -0.14 0.22 0.04 -0.55 8.40 7.98 1xiwH1 ASP 106 HA -0.29 0.05 0.51 -0.75 4.63 4.15 1xiwH1 ASP 106 HB2 -0.08 -0.01 -0.02 -0.04 2.71 2.57 1xiwH1 ASP 106 HB3 -0.11 0.15 -0.28 -0.04 2.70 2.42 1xiwH1 TRP 107 H -0.88 0.03 -0.46 -0.55 7.97 6.11 1xiwH1 TRP 107 HA -0.30 0.20 0.63 -0.75 4.62 4.40 1xiwH1 TRP 107 HB2 -0.15 0.01 0.08 -0.04 3.23 3.14 1xiwH1 TRP 107 HB3 -0.14 -0.01 -0.04 -0.04 3.23 3.00 1xiwH1 TRP 107 HD1 -0.06 -0.01 -0.07 -0.04 7.22 7.04 1xiwH1 TRP 107 HE1 0.02 0.11 -0.19 -0.04 10.20 10.11 1xiwH1 TRP 107 HE3 -0.03 -0.01 -0.21 -0.04 7.59 7.31 1xiwH1 TRP 107 HZ2 0.08 0.05 0.01 -0.04 7.44 7.54 1xiwH1 TRP 107 HZ3 -0.03 -0.02 -0.07 -0.04 7.13 6.97 1xiwH1 TRP 107 HH2 -0.03 -0.02 -0.03 -0.04 7.19 7.07 1xiwH1 TYR 108 H -1.05 0.34 -0.25 -0.55 8.29 6.78 1xiwH1 TYR 108 HA -0.69 0.14 0.61 -0.75 4.56 3.87 1xiwH1 TYR 108 HB2 -0.30 0.01 0.01 -0.04 3.06 2.74 1xiwH1 TYR 108 HB3 -0.53 0.04 -0.08 -0.04 2.98 2.37 1xiwH1 TYR 108 HD2 -1.42 0.00 -0.24 -0.04 7.15 5.44 1xiwH1 TYR 108 HE2 -0.42 0.04 0.02 -0.04 6.85 6.45 1xiwH1 PHE 109 H -0.21 0.15 0.02 -0.55 8.34 7.75 1xiwH1 PHE 109 HA -0.19 0.35 0.90 -0.75 4.62 4.92 1xiwH1 PHE 109 HB2 0.11 -0.04 0.05 -0.04 3.15 3.23 1xiwH1 PHE 109 HB3 -0.62 0.03 -0.14 -0.04 3.06 2.29 1xiwH1 PHE 109 HD2 0.03 0.07 -0.24 -0.04 7.28 7.10 1xiwH1 PHE 109 HE2 0.01 0.03 -0.15 -0.04 7.38 7.23 1xiwH1 PHE 109 HZ -0.25 -0.02 -0.14 -0.04 7.32 6.87 1xiwH1 ASP 110 H -0.04 0.30 0.17 -0.55 8.40 8.28 1xiwH1 ASP 110 HA 0.18 0.16 0.54 -0.75 4.63 4.76 1xiwH1 ASP 110 HB2 0.05 -0.00 0.06 -0.04 2.71 2.77 1xiwH1 ASP 110 HB3 0.11 -0.01 -0.02 -0.04 2.70 2.74 1xiwH1 VAL 111 H -0.06 0.24 -0.01 -0.55 8.24 7.87 1xiwH1 VAL 111 HA 0.14 0.21 0.84 -0.75 4.13 4.57 1xiwH1 VAL 111 HB -0.17 -0.12 -0.02 -0.04 2.12 1.77 1xiwH1 VAL 111 HG13 -0.00 0.02 -0.19 -0.04 0.97 0.76 1xiwH1 VAL 111 HG23 -0.15 -0.00 -0.28 -0.04 0.95 0.48 1xiwH1 TRP 112 H 0.33 0.24 0.15 -0.55 7.97 8.15 1xiwH1 TRP 112 HA -0.05 0.17 1.18 -0.75 4.62 5.16 1xiwH1 TRP 112 HB2 -0.03 -0.01 0.06 -0.04 3.23 3.21 1xiwH1 TRP 112 HB3 -0.03 0.13 0.06 -0.04 3.23 3.35 1xiwH1 TRP 112 HD1 -0.01 -0.09 -0.42 -0.04 7.22 6.66 1xiwH1 TRP 112 HE1 0.11 0.29 -0.07 -0.04 10.20 10.50 1xiwH1 TRP 112 HE3 -0.42 0.05 -0.11 -0.04 7.59 7.07 1xiwH1 TRP 112 HZ2 0.23 -0.02 -0.07 -0.04 7.44 7.54 1xiwH1 TRP 112 HZ3 -0.33 -0.03 -0.14 -0.04 7.13 6.59 1xiwH1 TRP 112 HH2 -0.04 -0.04 -0.12 -0.04 7.19 6.95 1xiwH1 GLY 113 H 0.09 0.58 0.34 -0.55 8.43 8.90 1xiwH1 GLY 113 HA2 0.08 0.34 0.76 -0.51 4.01 4.68 1xiwH1 GLY 113 HA3 0.05 -0.11 0.38 -0.51 4.01 3.83 1xiwH1 GLN 114 H 0.08 0.13 0.27 -0.55 8.47 8.40 1xiwH1 GLN 114 HA 0.19 0.14 0.47 -0.75 4.36 4.40 1xiwH1 GLN 114 HB2 0.06 -0.01 0.19 -0.04 2.15 2.35 1xiwH1 GLN 114 HB3 0.06 -0.01 0.20 -0.04 2.02 2.23 1xiwH1 GLN 114 HG2 0.01 0.30 -0.25 -0.04 2.40 2.42 1xiwH1 GLN 114 HG3 0.03 -0.04 0.05 -0.04 2.39 2.38 1xiwH1 GLN 114 HE21 0.02 0.21 0.15 -0.04 6.97 7.32 1xiwH1 GLN 114 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 1xiwH1 GLY 115 H 0.01 -0.11 -0.27 -0.55 8.43 7.51 1xiwH1 GLY 115 HA2 -0.63 0.16 0.35 -0.51 4.01 3.38 1xiwH1 GLY 115 HA3 -0.61 0.14 0.69 -0.51 4.01 3.72 1xiwH1 THR 116 H -0.15 0.45 0.27 -0.55 8.28 8.30 1xiwH1 THR 116 HA -0.00 0.21 0.79 -0.75 4.39 4.64 1xiwH1 THR 116 HB 0.13 -0.10 0.14 -0.04 4.32 4.45 1xiwH1 THR 116 HG23 0.07 0.01 -0.28 -0.04 1.22 0.97 1xiwH1 THR 117 H 0.01 0.16 0.11 -0.55 8.28 8.02 1xiwH1 THR 117 HA 0.00 0.20 0.94 -0.75 4.39 4.77 1xiwH1 THR 117 HB 0.02 -0.05 0.15 -0.04 4.32 4.40 1xiwH1 THR 117 HG23 0.02 0.01 -0.15 -0.04 1.22 1.05 1xiwH1 LEU 118 H 0.09 0.77 0.46 -0.55 8.37 9.15 1xiwH1 LEU 118 HA 0.09 0.20 0.99 -0.75 4.35 4.87 1xiwH1 LEU 118 HB2 0.15 -0.02 -0.06 -0.04 1.64 1.68 1xiwH1 LEU 118 HB3 0.34 0.07 0.17 -0.04 1.64 2.17 1xiwH1 LEU 118 HG 0.13 -0.07 -0.46 -0.04 1.64 1.20 1xiwH1 LEU 118 HD13 0.05 0.01 -0.22 -0.04 0.93 0.72 1xiwH1 LEU 118 HD23 0.05 0.02 -0.17 -0.04 0.89 0.75 1xiwH1 THR 119 H 0.11 0.68 0.31 -0.55 8.28 8.83 1xiwH1 THR 119 HA 0.13 0.11 0.97 -0.75 4.39 4.85 1xiwH1 THR 119 HB 0.20 -0.02 0.17 -0.04 4.32 4.63 1xiwH1 THR 119 HG23 0.12 -0.00 -0.10 -0.04 1.22 1.20 1xiwH1 VAL 120 H 0.16 0.21 0.10 -0.55 8.24 8.15 1xiwH1 VAL 120 HA 0.08 0.47 0.93 -0.75 4.13 4.85 1xiwH1 VAL 120 HB 0.09 -0.06 -0.13 -0.04 2.12 1.98 1xiwH1 VAL 120 HG13 0.03 -0.02 -0.61 -0.04 0.97 0.33 1xiwH1 VAL 120 HG23 0.07 0.00 -0.38 -0.04 0.95 0.60 1xiwH1 PHE 121 H -0.14 0.63 0.25 -0.55 8.34 8.53 1xiwH1 PHE 121 HA 0.02 0.04 0.57 -0.75 4.62 4.49 1xiwH1 PHE 121 HB2 0.02 -0.09 0.10 -0.04 3.15 3.14 1xiwH1 PHE 121 HB3 0.02 0.09 -0.31 -0.04 3.06 2.82 1xiwH1 PHE 121 HD2 0.02 -0.09 -0.28 -0.04 7.28 6.88 1xiwH1 PHE 121 HE2 0.01 0.02 -0.09 -0.04 7.38 7.28 1xiwH1 PHE 121 HZ 0.01 0.01 -0.08 -0.04 7.32 7.22 1xiwH1 SER 122 H 0.16 0.12 0.07 -0.55 8.46 8.26 1xiwH1 SER 122 HA -0.14 0.25 0.71 -0.75 4.49 4.55 1xiwH1 SER 122 HB2 0.04 0.00 0.10 -0.04 3.95 4.06 1xiwH1 SER 122 HB3 -0.00 0.05 0.08 -0.04 3.93 4.01