============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 9 1.000 -11.817 6.775 -7.886 -99.200 -91.000 PHE 31 1.000 3.328 2.410 -7.642 -99.200 -91.000 TYR 38 0.840 -0.770 8.695 -12.207 -99.200 -91.000 PHE 41 1.000 -8.854 8.785 -19.042 -99.200 -91.000 TYR 46 0.840 -24.665 9.816 -24.215 -99.200 -91.000 TYR 50 0.840 -20.862 11.829 -15.850 -99.200 -91.000 PHE 51 1.000 -13.174 16.064 -13.458 -99.200 -91.000 PHE 55 1.000 -1.482 2.225 -11.153 -99.200 -91.000 HIS 64 0.900 1.322 -13.763 -8.418 -99.200 -91.000 PHE 75 1.000 -9.034 -0.088 -6.770 -99.200 -91.000 TYR 83 0.840 -11.889 15.163 3.168 -99.200 -91.000 TYR 90 0.840 -3.411 16.474 -0.703 -99.200 -91.000 HIS 91 0.900 -1.342 19.349 5.586 -99.200 -91.000 HIS 108 0.900 -13.390 14.304 -28.572 -99.200 -91.000 TYR 111 0.840 -17.237 1.544 -28.653 -99.200 -91.000 TRP 114 1.040 -8.379 -0.278 -17.839 -99.200 -91.000 TRP6 114 1.020 -7.597 -2.329 -18.704 -99.200 -91.000 TRP 119 1.040 -20.148 2.149 -19.343 -99.200 -91.000 TRP6 119 1.020 -21.263 0.209 -20.093 -99.200 -91.000 TYR 121 0.840 -18.179 -0.869 -8.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2abyA2 MET 1 H -0.05 0.00 -0.04 -0.55 8.47 7.83 2abyA2 MET 1 HA -0.58 0.12 0.22 -0.75 4.52 3.53 2abyA2 MET 1 HB2 -0.11 -0.04 0.09 -0.04 2.15 2.04 2abyA2 MET 1 HB3 -0.17 -0.01 0.07 -0.04 2.03 1.88 2abyA2 MET 1 HG2 -0.06 -0.01 0.06 -0.04 2.63 2.58 2abyA2 MET 1 HG3 -0.06 -0.04 0.04 -0.04 2.56 2.46 2abyA2 MET 1 HE3 -0.02 -0.02 0.05 -0.04 2.10 2.07 2abyA2 GLN 2 H -2.33 0.18 0.06 -0.55 8.47 5.83 2abyA2 GLN 2 HA -0.13 -0.07 0.33 -0.75 4.36 3.73 2abyA2 GLN 2 HB2 -0.20 0.17 -0.31 -0.04 2.15 1.76 2abyA2 GLN 2 HB3 -0.07 -0.00 0.17 -0.04 2.02 2.08 2abyA2 GLN 2 HG2 -0.03 -0.06 0.02 -0.04 2.40 2.28 2abyA2 GLN 2 HG3 -0.21 -0.01 -0.04 -0.04 2.39 2.09 2abyA2 GLN 2 HE21 -0.06 0.05 -0.03 -0.04 6.97 6.89 2abyA2 GLN 2 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.67 2abyA2 LYS 3 H 0.30 0.09 -0.08 -0.55 8.42 8.17 2abyA2 LYS 3 HA 0.04 0.14 0.26 -0.75 4.32 4.01 2abyA2 LYS 3 HB2 0.09 0.03 -0.07 -0.04 1.87 1.88 2abyA2 LYS 3 HB3 0.19 0.05 0.02 -0.04 1.79 2.01 2abyA2 LYS 3 HG2 0.61 0.01 0.05 -0.04 1.46 2.09 2abyA2 LYS 3 HG3 0.20 -0.32 0.06 -0.04 1.46 1.36 2abyA2 LYS 3 HD2 0.15 0.11 -0.07 -0.04 1.69 1.84 2abyA2 LYS 3 HD3 0.07 -0.01 -0.11 -0.04 1.68 1.59 2abyA2 LYS 3 HE2 0.24 -0.01 -0.04 -0.04 2.99 3.15 2abyA2 LYS 3 HE3 0.41 0.02 -0.05 -0.04 2.99 3.34 2abyA2 GLY 4 H 0.15 -0.01 -0.24 -0.55 8.43 7.78 2abyA2 GLY 4 HA2 0.04 -0.19 0.16 -0.51 4.01 3.51 2abyA2 GLY 4 HA3 0.01 0.28 0.54 -0.51 4.01 4.33 2abyA2 LEU 5 H -0.02 0.03 -0.08 -0.55 8.37 7.76 2abyA2 LEU 5 HA -0.06 0.22 0.81 -0.75 4.35 4.56 2abyA2 LEU 5 HB2 -0.06 -0.07 -0.17 -0.04 1.64 1.31 2abyA2 LEU 5 HB3 -0.11 0.09 -0.08 -0.04 1.64 1.49 2abyA2 LEU 5 HG -0.05 0.01 -0.24 -0.04 1.64 1.32 2abyA2 LEU 5 HD13 -0.05 0.04 0.05 -0.04 0.93 0.92 2abyA2 LEU 5 HD23 -0.06 -0.01 -0.55 -0.04 0.89 0.23 2abyA2 GLU 6 H -0.11 0.22 0.15 -0.55 8.60 8.31 2abyA2 GLU 6 HA -0.35 0.20 1.09 -0.75 4.29 4.48 2abyA2 GLU 6 HB2 0.10 0.01 0.13 -0.04 2.09 2.29 2abyA2 GLU 6 HB3 0.37 0.09 0.11 -0.04 1.99 2.52 2abyA2 GLU 6 HG2 0.03 -0.25 0.04 -0.04 2.34 2.13 2abyA2 GLU 6 HG3 0.05 -0.04 -0.01 -0.04 2.34 2.30 2abyA2 ILE 7 H -0.32 0.82 0.40 -0.55 8.25 8.61 2abyA2 ILE 7 HA -0.37 0.11 0.84 -0.75 4.18 4.00 2abyA2 ILE 7 HB -0.73 0.06 -0.07 -0.04 1.89 1.11 2abyA2 ILE 7 HG12 -0.11 0.03 0.07 -0.04 1.49 1.44 2abyA2 ILE 7 HG13 -0.20 0.01 -0.12 -0.04 1.21 0.87 2abyA2 ILE 7 HG23 -0.45 0.04 -0.18 -0.04 0.93 0.31 2abyA2 ILE 7 HD13 -0.33 -0.03 -0.41 -0.04 0.88 0.07 2abyA2 ALA 8 H -0.23 0.20 0.21 -0.55 8.40 8.04 2abyA2 ALA 8 HA 0.17 0.20 1.13 -0.75 4.34 5.08 2abyA2 ALA 8 HB3 0.21 -0.02 0.07 -0.04 1.41 1.63 2abyA2 PHE 9 H 0.20 0.60 0.33 -0.55 8.34 8.92 2abyA2 PHE 9 HA 0.06 0.27 0.94 -0.75 4.62 5.14 2abyA2 PHE 9 HB2 0.15 0.06 -0.12 -0.04 3.15 3.20 2abyA2 PHE 9 HB3 0.07 -0.06 0.03 -0.04 3.06 3.06 2abyA2 PHE 9 HD2 0.06 0.05 0.00 -0.04 7.28 7.35 2abyA2 PHE 9 HE2 0.01 -0.11 -0.02 -0.04 7.38 7.22 2abyA2 PHE 9 HZ 0.00 -0.13 0.05 -0.04 7.32 7.20 2abyA2 GLN 10 H -0.32 0.23 0.18 -0.55 8.47 8.02 2abyA2 GLN 10 HA -0.25 0.15 1.07 -0.75 4.36 4.58 2abyA2 GLN 10 HB2 -0.07 0.05 0.11 -0.04 2.15 2.19 2abyA2 GLN 10 HB3 -0.04 -0.05 0.04 -0.04 2.02 1.92 2abyA2 GLN 10 HG2 -0.13 -0.03 -0.14 -0.04 2.40 2.05 2abyA2 GLN 10 HG3 -0.17 -0.08 -0.34 -0.04 2.39 1.76 2abyA2 GLN 10 HE21 -0.10 -0.11 -0.16 -0.04 6.97 6.57 2abyA2 GLN 10 HE22 -0.05 0.11 -0.19 -0.04 7.69 7.53 2abyA2 THR 11 H -0.14 0.79 0.38 -0.55 8.28 8.76 2abyA2 THR 11 HA -0.21 0.00 0.62 -0.75 4.39 4.04 2abyA2 THR 11 HB -0.27 0.14 -0.11 -0.04 4.32 4.03 2abyA2 THR 11 HG23 -0.08 0.06 -0.22 -0.04 1.22 0.94 2abyA2 ILE 12 H -0.07 -0.00 0.21 -0.55 8.25 7.84 2abyA2 ILE 12 HA 0.14 0.16 0.94 -0.75 4.18 4.66 2abyA2 ILE 12 HB -0.07 -0.06 0.10 -0.04 1.89 1.82 2abyA2 ILE 12 HG12 -0.47 0.08 -0.07 -0.04 1.49 0.99 2abyA2 ILE 12 HG13 -0.03 0.16 -0.54 -0.04 1.21 0.76 2abyA2 ILE 12 HG23 0.11 0.03 0.06 -0.04 0.93 1.08 2abyA2 ILE 12 HD13 -0.15 -0.00 -0.13 -0.04 0.88 0.56 2abyA2 ASN 13 H -0.04 0.01 0.24 -0.55 8.53 8.20 2abyA2 ASN 13 HA -0.03 0.22 0.63 -0.75 4.76 4.83 2abyA2 ASN 13 HB2 -0.03 0.01 0.21 -0.04 2.88 3.03 2abyA2 ASN 13 HB3 -0.04 -0.12 0.13 -0.04 2.79 2.72 2abyA2 ASN 13 HD21 -0.03 -0.01 0.07 -0.04 7.03 7.02 2abyA2 ASN 13 HD22 -0.02 0.08 0.05 -0.04 7.74 7.80 2abyA2 GLY 14 H -0.05 0.25 0.22 -0.55 8.43 8.31 2abyA2 GLY 14 HA2 -0.11 0.12 0.40 -0.51 4.01 3.91 2abyA2 GLY 14 HA3 -0.07 0.13 0.37 -0.51 4.01 3.93 2abyA2 LEU 15 H -0.07 0.02 -0.46 -0.55 8.37 7.31 2abyA2 LEU 15 HA -0.13 0.14 0.46 -0.75 4.35 4.06 2abyA2 LEU 15 HB2 -0.06 -0.05 0.05 -0.04 1.64 1.54 2abyA2 LEU 15 HB3 -0.09 0.09 0.03 -0.04 1.64 1.63 2abyA2 LEU 15 HG -0.10 -0.07 0.01 -0.04 1.64 1.45 2abyA2 LEU 15 HD13 -0.06 0.02 0.03 -0.04 0.93 0.87 2abyA2 LEU 15 HD23 -0.21 0.02 0.03 -0.04 0.89 0.69 2abyA2 ASP 16 H -0.04 0.33 -0.23 -0.55 8.40 7.91 2abyA2 ASP 16 HA 0.09 0.20 0.60 -0.75 4.63 4.77 2abyA2 ASP 16 HB2 -0.03 0.04 0.16 -0.04 2.71 2.84 2abyA2 ASP 16 HB3 0.08 0.09 0.06 -0.04 2.70 2.89 2abyA2 GLU 17 H -0.08 0.23 -0.21 -0.55 8.60 7.99 2abyA2 GLU 17 HA -0.09 0.04 0.30 -0.75 4.29 3.79 2abyA2 GLU 17 HB2 -0.24 0.02 0.03 -0.04 2.09 1.86 2abyA2 GLU 17 HB3 -0.11 0.20 0.14 -0.04 1.99 2.18 2abyA2 GLU 17 HG2 -0.11 0.03 -0.05 -0.04 2.34 2.17 2abyA2 GLU 17 HG3 -0.07 0.02 -0.37 -0.04 2.34 1.88 2abyA2 SER 18 H -0.02 0.29 -0.34 -0.55 8.46 7.84 2abyA2 SER 18 HA -0.06 0.04 0.32 -0.75 4.49 4.03 2abyA2 SER 18 HB2 0.18 0.01 -0.01 -0.04 3.95 4.09 2abyA2 SER 18 HB3 0.09 0.01 0.08 -0.04 3.93 4.07 2abyA2 LEU 19 H 0.03 0.23 -0.47 -0.55 8.37 7.61 2abyA2 LEU 19 HA -0.02 0.07 0.47 -0.75 4.35 4.11 2abyA2 LEU 19 HB2 0.01 0.05 0.11 -0.04 1.64 1.77 2abyA2 LEU 19 HB3 0.10 0.15 0.19 -0.04 1.64 2.04 2abyA2 LEU 19 HG -0.17 -0.04 -0.28 -0.04 1.64 1.11 2abyA2 LEU 19 HD13 -0.12 -0.01 0.08 -0.04 0.93 0.83 2abyA2 LEU 19 HD23 -0.47 0.02 0.03 -0.04 0.89 0.44 2abyA2 VAL 20 H 0.08 0.45 -0.10 -0.55 8.24 8.12 2abyA2 VAL 20 HA 0.14 0.03 0.33 -0.75 4.13 3.88 2abyA2 VAL 20 HB 0.02 0.07 0.12 -0.04 2.12 2.29 2abyA2 VAL 20 HG13 0.08 -0.01 -0.16 -0.04 0.97 0.84 2abyA2 VAL 20 HG23 0.18 0.01 -0.15 -0.04 0.95 0.95 2abyA2 GLN 21 H -0.05 0.58 -0.08 -0.55 8.47 8.37 2abyA2 GLN 21 HA -0.03 0.06 0.43 -0.75 4.36 4.07 2abyA2 GLN 21 HB2 -0.17 0.06 0.08 -0.04 2.15 2.08 2abyA2 GLN 21 HB3 -0.20 0.02 -0.08 -0.04 2.02 1.72 2abyA2 GLN 21 HG2 -0.02 0.02 -0.02 -0.04 2.40 2.34 2abyA2 GLN 21 HG3 -0.04 -0.01 -0.02 -0.04 2.39 2.27 2abyA2 GLN 21 HE21 0.02 0.00 -0.06 -0.04 6.97 6.89 2abyA2 GLN 21 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.61 2abyA2 ALA 22 H -0.22 0.49 -0.15 -0.55 8.40 7.97 2abyA2 ALA 22 HA -0.30 0.03 0.40 -0.75 4.34 3.71 2abyA2 ALA 22 HB3 -0.15 0.00 0.13 -0.04 1.41 1.35 2abyA2 LEU 23 H -0.07 0.72 -0.11 -0.55 8.37 8.37 2abyA2 LEU 23 HA -0.07 0.01 0.38 -0.75 4.35 3.92 2abyA2 LEU 23 HB2 -0.10 -0.09 0.03 -0.04 1.64 1.44 2abyA2 LEU 23 HB3 -0.08 0.15 0.13 -0.04 1.64 1.80 2abyA2 LEU 23 HG -0.02 0.21 0.05 -0.04 1.64 1.83 2abyA2 LEU 23 HD13 -0.13 -0.05 -0.26 -0.04 0.93 0.45 2abyA2 LEU 23 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.64 2abyA2 ALA 24 H -0.04 0.39 -0.44 -0.55 8.40 7.76 2abyA2 ALA 24 HA -0.16 -0.04 0.42 -0.75 4.34 3.80 2abyA2 ALA 24 HB3 0.11 0.03 0.15 -0.04 1.41 1.65 2abyA2 GLY 25 H -0.02 0.66 -0.04 -0.55 8.43 8.49 2abyA2 GLY 25 HA2 0.03 -0.07 0.58 -0.51 4.01 4.04 2abyA2 GLY 25 HA3 0.06 0.10 0.39 -0.51 4.01 4.06 2abyA2 VAL 26 H -0.00 0.58 -0.01 -0.55 8.24 8.26 2abyA2 VAL 26 HA 0.01 0.09 0.40 -0.75 4.13 3.88 2abyA2 VAL 26 HB 0.02 0.13 0.10 -0.04 2.12 2.33 2abyA2 VAL 26 HG13 -0.05 -0.02 0.00 -0.04 0.97 0.87 2abyA2 VAL 26 HG23 0.01 -0.03 -0.02 -0.04 0.95 0.87 2abyA2 THR 27 H -0.15 0.48 -0.38 -0.55 8.28 7.68 2abyA2 THR 27 HA -0.19 -0.02 0.42 -0.75 4.39 3.84 2abyA2 THR 27 HB -0.52 0.13 0.20 -0.04 4.32 4.09 2abyA2 THR 27 HG23 -1.18 -0.05 -0.15 -0.04 1.22 -0.20 2abyA2 ALA 28 H -0.19 0.61 -0.05 -0.55 8.40 8.21 2abyA2 ALA 28 HA -0.09 -0.04 0.42 -0.75 4.34 3.88 2abyA2 ALA 28 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2abyA2 SER 29 H -0.01 0.55 -0.26 -0.55 8.46 8.20 2abyA2 SER 29 HA 0.03 0.04 0.46 -0.75 4.49 4.26 2abyA2 SER 29 HB2 0.02 0.02 0.04 -0.04 3.95 3.99 2abyA2 SER 29 HB3 0.02 -0.06 0.12 -0.04 3.93 3.96 2abyA2 ASP 30 H 0.06 0.41 -0.30 -0.55 8.40 8.02 2abyA2 ASP 30 HA 0.06 0.04 0.58 -0.75 4.63 4.56 2abyA2 ASP 30 HB2 0.17 0.10 0.22 -0.04 2.71 3.15 2abyA2 ASP 30 HB3 0.16 -0.15 0.11 -0.04 2.70 2.78 2abyA2 PHE 31 H 0.22 0.35 -0.53 -0.55 8.34 7.84 2abyA2 PHE 31 HA -0.01 0.05 0.95 -0.75 4.62 4.85 2abyA2 PHE 31 HB2 -0.09 0.28 0.20 -0.04 3.15 3.50 2abyA2 PHE 31 HB3 -0.02 -0.24 0.19 -0.04 3.06 2.96 2abyA2 PHE 31 HD2 -0.01 0.02 -0.18 -0.04 7.28 7.07 2abyA2 PHE 31 HE2 0.09 0.00 0.01 -0.04 7.38 7.44 2abyA2 PHE 31 HZ 0.11 -0.07 0.01 -0.04 7.32 7.33 2abyA2 PRO 32 HA 0.05 0.18 0.44 -0.51 4.44 4.60 2abyA2 PRO 32 HB2 0.01 -0.01 -0.00 -0.04 2.28 2.23 2abyA2 PRO 32 HB3 0.02 0.12 0.09 -0.04 2.02 2.20 2abyA2 PRO 32 HG2 -0.03 -0.06 0.01 -0.04 2.03 1.91 2abyA2 PRO 32 HG3 -0.01 0.07 0.03 -0.04 2.03 2.07 2abyA2 PRO 32 HD2 -0.08 0.06 0.16 -0.04 3.68 3.78 2abyA2 PRO 32 HD3 0.01 0.28 -0.53 -0.04 3.65 3.37 2abyA2 ASP 33 H 0.00 0.09 -0.33 -0.55 8.40 7.62 2abyA2 ASP 33 HA 0.01 0.12 0.35 -0.75 4.63 4.36 2abyA2 ASP 33 HB2 -0.00 -0.09 0.03 -0.04 2.71 2.61 2abyA2 ASP 33 HB3 0.03 0.00 0.02 -0.04 2.70 2.71 2abyA2 LEU 34 H 0.09 0.30 -0.61 -0.55 8.37 7.61 2abyA2 LEU 34 HA 0.10 0.08 0.32 -0.75 4.35 4.09 2abyA2 LEU 34 HB2 0.05 0.21 -0.07 -0.04 1.64 1.79 2abyA2 LEU 34 HB3 0.06 -0.05 0.22 -0.04 1.64 1.83 2abyA2 LEU 34 HG 0.05 0.24 -0.11 -0.04 1.64 1.79 2abyA2 LEU 34 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 2abyA2 LEU 34 HD23 0.05 -0.01 0.06 -0.04 0.89 0.95 2abyA2 ASP 35 H 0.12 -0.06 -0.57 -0.55 8.40 7.35 2abyA2 ASP 35 HA 0.09 0.27 0.71 -0.75 4.63 4.95 2abyA2 ASP 35 HB2 0.11 -0.11 -0.03 -0.04 2.71 2.64 2abyA2 ASP 35 HB3 0.09 -0.06 0.12 -0.04 2.70 2.80 2abyA2 ILE 36 H 0.19 0.04 -0.24 -0.55 8.25 7.69 2abyA2 ILE 36 HA 0.32 -0.02 0.52 -0.75 4.18 4.25 2abyA2 ILE 36 HB 0.14 -0.05 0.07 -0.04 1.89 2.01 2abyA2 ILE 36 HG12 0.22 -0.08 -0.31 -0.04 1.49 1.29 2abyA2 ILE 36 HG13 0.10 -0.04 -0.05 -0.04 1.21 1.19 2abyA2 ILE 36 HG23 0.10 0.02 0.05 -0.04 0.93 1.06 2abyA2 ILE 36 HD13 -1.04 0.02 -0.09 -0.04 0.88 -0.27 2abyA2 LYS 37 H 0.33 0.37 0.26 -0.55 8.42 8.82 2abyA2 LYS 37 HA 0.17 0.22 0.94 -0.75 4.32 4.91 2abyA2 LYS 37 HB2 0.14 0.07 0.16 -0.04 1.87 2.20 2abyA2 LYS 37 HB3 0.10 -0.03 0.08 -0.04 1.79 1.90 2abyA2 LYS 37 HG2 0.13 0.08 -0.18 -0.04 1.46 1.45 2abyA2 LYS 37 HG3 0.08 -0.05 -0.12 -0.04 1.46 1.33 2abyA2 LYS 37 HD2 0.12 0.26 -0.37 -0.04 1.69 1.65 2abyA2 LYS 37 HD3 0.08 -0.02 -0.18 -0.04 1.68 1.53 2abyA2 LYS 37 HE2 0.05 -0.05 -0.05 -0.04 2.99 2.90 2abyA2 LYS 37 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.01 2abyA2 TYR 38 H 0.42 0.23 -0.05 -0.55 8.29 8.34 2abyA2 TYR 38 HA 0.19 0.32 1.20 -0.75 4.56 5.52 2abyA2 TYR 38 HB2 0.12 0.05 0.19 -0.04 3.06 3.38 2abyA2 TYR 38 HB3 0.11 -0.13 0.00 -0.04 2.98 2.93 2abyA2 TYR 38 HD2 -0.05 -0.02 -0.07 -0.04 7.15 6.96 2abyA2 TYR 38 HE2 -0.07 0.01 -0.04 -0.04 6.85 6.71 2abyA2 ASN 39 H 0.01 0.49 0.37 -0.55 8.53 8.86 2abyA2 ASN 39 HA -0.56 0.07 0.41 -0.75 4.76 3.92 2abyA2 ASN 39 HB2 -0.03 0.01 -0.47 -0.04 2.88 2.35 2abyA2 ASN 39 HB3 0.02 -0.05 -0.07 -0.04 2.79 2.65 2abyA2 ASN 39 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.88 2abyA2 ASN 39 HD22 -0.06 -0.03 0.05 -0.04 7.74 7.66 2abyA2 ILE 40 H -0.15 0.27 0.16 -0.55 8.25 7.98 2abyA2 ILE 40 HA -0.37 0.17 1.13 -0.75 4.18 4.35 2abyA2 ILE 40 HB -0.02 -0.00 -0.06 -0.04 1.89 1.76 2abyA2 ILE 40 HG12 -0.11 -0.06 -0.27 -0.04 1.49 1.01 2abyA2 ILE 40 HG13 -0.09 0.05 0.02 -0.04 1.21 1.15 2abyA2 ILE 40 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.78 2abyA2 ILE 40 HD13 0.03 0.02 -0.09 -0.04 0.88 0.79 2abyA2 PHE 41 H -0.87 0.66 0.39 -0.55 8.34 7.97 2abyA2 PHE 41 HA -0.07 -0.03 1.10 -0.75 4.62 4.87 2abyA2 PHE 41 HB2 -0.07 0.13 -0.11 -0.04 3.15 3.05 2abyA2 PHE 41 HB3 -0.06 -0.07 -0.04 -0.04 3.06 2.85 2abyA2 PHE 41 HD2 -0.03 -0.01 -0.18 -0.04 7.28 7.01 2abyA2 PHE 41 HE2 0.02 -0.04 -0.10 -0.04 7.38 7.21 2abyA2 PHE 41 HZ 0.05 -0.10 -0.17 -0.04 7.32 7.06 2abyA2 LEU 42 H -0.02 0.58 0.21 -0.55 8.37 8.59 2abyA2 LEU 42 HA -0.25 0.15 1.09 -0.75 4.35 4.58 2abyA2 LEU 42 HB2 -0.78 -0.02 -0.03 -0.04 1.64 0.77 2abyA2 LEU 42 HB3 -0.25 -0.01 0.04 -0.04 1.64 1.38 2abyA2 LEU 42 HG -0.24 -0.06 -0.43 -0.04 1.64 0.87 2abyA2 LEU 42 HD13 -0.47 0.05 -0.15 -0.04 0.93 0.31 2abyA2 LEU 42 HD23 -0.25 -0.01 -0.11 -0.04 0.89 0.48 2abyA2 VAL 43 H -0.08 0.62 0.39 -0.55 8.24 8.61 2abyA2 VAL 43 HA -0.10 0.18 1.03 -0.75 4.13 4.48 2abyA2 VAL 43 HB -0.02 0.02 -0.05 -0.04 2.12 2.03 2abyA2 VAL 43 HG13 0.13 -0.00 -0.17 -0.04 0.97 0.88 2abyA2 VAL 43 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.82 2abyA2 ASP 44 H -0.14 0.36 0.17 -0.55 8.40 8.25 2abyA2 ASP 44 HA -0.18 0.26 1.06 -0.75 4.63 5.02 2abyA2 ASP 44 HB2 -0.14 0.01 -0.16 -0.04 2.71 2.38 2abyA2 ASP 44 HB3 -0.13 0.01 0.11 -0.04 2.70 2.65 2abyA2 LEU 45 H -0.13 0.92 0.28 -0.55 8.37 8.89 2abyA2 LEU 45 HA -0.16 0.05 0.71 -0.75 4.35 4.20 2abyA2 LEU 45 HB2 -0.01 -0.03 -0.31 -0.04 1.64 1.25 2abyA2 LEU 45 HB3 0.22 0.04 -0.07 -0.04 1.64 1.79 2abyA2 LEU 45 HG -0.16 0.04 0.06 -0.04 1.64 1.53 2abyA2 LEU 45 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.82 2abyA2 LEU 45 HD23 -0.83 0.01 0.10 -0.04 0.89 0.12 2abyA2 TYR 46 H -0.32 0.17 0.16 -0.55 8.29 7.74 2abyA2 TYR 46 HA -0.00 0.05 0.35 -0.75 4.56 4.20 2abyA2 TYR 46 HB2 0.01 0.24 0.23 -0.04 3.06 3.50 2abyA2 TYR 46 HB3 0.02 0.02 0.20 -0.04 2.98 3.17 2abyA2 TYR 46 HD2 0.03 0.08 -0.20 -0.04 7.15 7.01 2abyA2 TYR 46 HE2 0.05 0.01 -0.04 -0.04 6.85 6.83 2abyA2 GLY 47 H -0.02 0.05 -0.13 -0.55 8.43 7.78 2abyA2 GLY 47 HA2 -0.01 0.00 0.23 -0.51 4.01 3.71 2abyA2 GLY 47 HA3 0.02 0.09 0.36 -0.51 4.01 3.97 2abyA2 GLN 48 H -0.02 0.15 -0.96 -0.55 8.47 7.10 2abyA2 GLN 48 HA -0.08 0.14 0.91 -0.75 4.36 4.59 2abyA2 GLN 48 HB2 -0.15 0.08 0.05 -0.04 2.15 2.09 2abyA2 GLN 48 HB3 -0.10 -0.03 -0.00 -0.04 2.02 1.84 2abyA2 GLN 48 HG2 0.05 0.05 -0.43 -0.04 2.40 2.03 2abyA2 GLN 48 HG3 0.10 0.17 -0.04 -0.04 2.39 2.58 2abyA2 GLN 48 HE21 0.13 0.02 0.00 -0.04 6.97 7.09 2abyA2 GLN 48 HE22 0.13 -0.04 -0.01 -0.04 7.69 7.73 2abyA2 LYS 49 H -0.18 0.21 0.15 -0.55 8.42 8.04 2abyA2 LYS 49 HA -0.32 0.29 1.27 -0.75 4.32 4.80 2abyA2 LYS 49 HB2 -0.13 0.06 -0.06 -0.04 1.87 1.69 2abyA2 LYS 49 HB3 -0.13 -0.07 -0.06 -0.04 1.79 1.49 2abyA2 LYS 49 HG2 -0.02 -0.03 0.19 -0.04 1.46 1.57 2abyA2 LYS 49 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.41 2abyA2 LYS 49 HD2 -0.07 -0.05 -0.19 -0.04 1.69 1.34 2abyA2 LYS 49 HD3 -0.02 0.05 -0.03 -0.04 1.68 1.64 2abyA2 LYS 49 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.85 2abyA2 LYS 49 HE3 -0.03 -0.00 -0.07 -0.04 2.99 2.85 2abyA2 TYR 50 H -0.17 0.64 0.39 -0.55 8.29 8.60 2abyA2 TYR 50 HA 0.17 0.17 1.02 -0.75 4.56 5.16 2abyA2 TYR 50 HB2 0.07 -0.02 -0.02 -0.04 3.06 3.04 2abyA2 TYR 50 HB3 0.08 0.03 0.12 -0.04 2.98 3.17 2abyA2 TYR 50 HD2 0.09 0.10 -0.10 -0.04 7.15 7.19 2abyA2 TYR 50 HE2 0.06 0.01 -0.08 -0.04 6.85 6.80 2abyA2 PHE 51 H 0.43 0.55 0.44 -0.55 8.34 9.21 2abyA2 PHE 51 HA 0.03 0.12 1.01 -0.75 4.62 5.03 2abyA2 PHE 51 HB2 -0.03 0.07 0.08 -0.04 3.15 3.23 2abyA2 PHE 51 HB3 -0.05 -0.01 -0.06 -0.04 3.06 2.89 2abyA2 PHE 51 HD2 0.02 -0.01 -0.09 -0.04 7.28 7.15 2abyA2 PHE 51 HE2 0.01 0.02 -0.09 -0.04 7.38 7.28 2abyA2 PHE 51 HZ 0.01 0.00 -0.08 -0.04 7.32 7.21 2abyA2 ARG 52 H -0.03 0.64 0.39 -0.55 8.46 8.91 2abyA2 ARG 52 HA -0.05 0.13 1.09 -0.75 4.34 4.75 2abyA2 ARG 52 HB2 0.32 0.03 0.09 -0.04 1.90 2.29 2abyA2 ARG 52 HB3 0.19 -0.05 -0.01 -0.04 1.80 1.89 2abyA2 ARG 52 HG2 0.15 -0.06 -0.70 -0.04 1.67 1.02 2abyA2 ARG 52 HG3 0.23 -0.03 -0.14 -0.04 1.67 1.69 2abyA2 ARG 52 HD2 0.15 -0.08 -0.07 -0.04 3.22 3.18 2abyA2 ARG 52 HD3 0.09 0.04 -0.04 -0.04 3.22 3.27 2abyA2 ILE 53 H -0.11 0.75 0.41 -0.55 8.25 8.75 2abyA2 ILE 53 HA -0.45 0.17 1.23 -0.75 4.18 4.37 2abyA2 ILE 53 HB 0.03 0.08 0.09 -0.04 1.89 2.05 2abyA2 ILE 53 HG12 0.33 0.01 -0.02 -0.04 1.49 1.76 2abyA2 ILE 53 HG13 0.17 -0.12 0.33 -0.04 1.21 1.54 2abyA2 ILE 53 HG23 0.02 0.00 -0.17 -0.04 0.93 0.74 2abyA2 ILE 53 HD13 0.20 0.01 -0.28 -0.04 0.88 0.77 2abyA2 LEU 54 H -0.15 0.60 0.37 -0.55 8.37 8.64 2abyA2 LEU 54 HA 0.28 0.10 1.11 -0.75 4.35 5.08 2abyA2 LEU 54 HB2 0.48 -0.05 -0.04 -0.04 1.64 1.99 2abyA2 LEU 54 HB3 0.29 0.05 0.07 -0.04 1.64 2.00 2abyA2 LEU 54 HG 0.40 -0.12 0.00 -0.04 1.64 1.89 2abyA2 LEU 54 HD13 -0.09 0.00 -0.07 -0.04 0.93 0.72 2abyA2 LEU 54 HD23 0.32 0.02 -0.20 -0.04 0.89 0.99 2abyA2 PHE 55 H 0.32 0.47 0.32 -0.55 8.34 8.89 2abyA2 PHE 55 HA 0.19 0.13 1.06 -0.75 4.62 5.25 2abyA2 PHE 55 HB2 0.09 -0.02 -0.04 -0.04 3.15 3.15 2abyA2 PHE 55 HB3 0.01 0.15 0.17 -0.04 3.06 3.36 2abyA2 PHE 55 HD2 -0.04 0.01 -0.10 -0.04 7.28 7.11 2abyA2 PHE 55 HE2 -0.08 -0.05 -0.11 -0.04 7.38 7.10 2abyA2 PHE 55 HZ -0.05 -0.16 -0.06 -0.04 7.32 7.01 2abyA2 GLN 56 H 0.30 0.62 0.14 -0.55 8.47 8.97 2abyA2 GLN 56 HA -0.25 0.04 0.96 -0.75 4.36 4.36 2abyA2 GLN 56 HB2 0.10 -0.01 0.08 -0.04 2.15 2.28 2abyA2 GLN 56 HB3 0.13 -0.05 -0.14 -0.04 2.02 1.92 2abyA2 GLN 56 HG2 0.10 0.29 0.13 -0.04 2.40 2.88 2abyA2 GLN 56 HG3 0.06 0.05 -0.32 -0.04 2.39 2.14 2abyA2 GLN 56 HE21 0.02 0.05 -0.10 -0.04 6.97 6.90 2abyA2 GLN 56 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.54 2abyA2 SER 57 H -0.09 0.12 -0.06 -0.55 8.46 7.88 2abyA2 SER 57 HA 0.12 0.26 0.94 -0.75 4.49 5.06 2abyA2 SER 57 HB2 0.13 -0.04 0.10 -0.04 3.95 4.09 2abyA2 SER 57 HB3 -0.02 0.11 -0.07 -0.04 3.93 3.91 2abyA2 LYS 58 H 0.09 0.14 0.16 -0.55 8.42 8.25 2abyA2 LYS 58 HA 0.04 0.24 0.77 -0.75 4.32 4.62 2abyA2 LYS 58 HB2 0.07 0.11 0.09 -0.04 1.87 2.09 2abyA2 LYS 58 HB3 0.05 -0.01 0.02 -0.04 1.79 1.81 2abyA2 LYS 58 HG2 0.04 0.01 0.01 -0.04 1.46 1.47 2abyA2 LYS 58 HG3 0.03 0.01 0.10 -0.04 1.46 1.56 2abyA2 LYS 58 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 2abyA2 LYS 58 HD3 0.04 0.02 -0.02 -0.04 1.68 1.68 2abyA2 LYS 58 HE2 0.04 0.02 -0.03 -0.04 2.99 2.97 2abyA2 LYS 58 HE3 0.05 0.03 0.00 -0.04 2.99 3.03 2abyA2 LYS 59 H 0.05 -0.07 0.02 -0.55 8.42 7.86 2abyA2 LYS 59 HA 0.03 0.17 0.48 -0.75 4.32 4.24 2abyA2 LYS 59 HB2 0.03 -0.11 0.06 -0.04 1.87 1.81 2abyA2 LYS 59 HB3 0.02 0.06 0.13 -0.04 1.79 1.96 2abyA2 LYS 59 HG2 0.04 -0.10 -0.01 -0.04 1.46 1.35 2abyA2 LYS 59 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 2abyA2 LYS 59 HD2 0.02 0.01 -0.00 -0.04 1.69 1.67 2abyA2 LYS 59 HD3 0.02 0.03 0.03 -0.04 1.68 1.71 2abyA2 LYS 59 HE2 0.03 0.03 0.03 -0.04 2.99 3.03 2abyA2 LYS 59 HE3 0.03 -0.01 -0.11 -0.04 2.99 2.86 2abyA2 LEU 60 H 0.03 -0.10 -0.86 -0.55 8.37 6.89 2abyA2 LEU 60 HA 0.01 0.26 0.36 -0.75 4.35 4.22 2abyA2 LEU 60 HB2 0.02 -0.15 -0.12 -0.04 1.64 1.35 2abyA2 LEU 60 HB3 0.04 0.07 -0.02 -0.04 1.64 1.70 2abyA2 LEU 60 HG 0.09 -0.07 -0.04 -0.04 1.64 1.59 2abyA2 LEU 60 HD13 0.07 -0.00 -0.29 -0.04 0.93 0.66 2abyA2 LEU 60 HD23 0.01 0.04 -0.00 -0.04 0.89 0.90 2abyA2 SER 61 H 0.02 0.18 0.32 -0.55 8.46 8.43 2abyA2 SER 61 HA 0.03 0.14 0.93 -0.75 4.49 4.84 2abyA2 SER 61 HB2 0.04 0.19 0.11 -0.04 3.95 4.26 2abyA2 SER 61 HB3 0.06 0.08 0.03 -0.04 3.93 4.06 2abyA2 GLU 62 H 0.04 0.12 0.17 -0.55 8.60 8.38 2abyA2 GLU 62 HA 0.03 0.11 0.48 -0.75 4.29 4.16 2abyA2 GLU 62 HB2 0.03 -0.05 0.09 -0.04 2.09 2.12 2abyA2 GLU 62 HB3 0.03 0.01 0.07 -0.04 1.99 2.06 2abyA2 GLU 62 HG2 0.04 0.05 0.01 -0.04 2.34 2.39 2abyA2 GLU 62 HG3 0.03 -0.00 0.10 -0.04 2.34 2.43 2abyA2 LEU 63 H 0.04 -0.03 -0.09 -0.55 8.37 7.75 2abyA2 LEU 63 HA 0.04 0.17 0.62 -0.75 4.35 4.43 2abyA2 LEU 63 HB2 0.02 -0.12 0.19 -0.04 1.64 1.69 2abyA2 LEU 63 HB3 0.03 0.02 0.07 -0.04 1.64 1.72 2abyA2 LEU 63 HG 0.07 0.02 -0.13 -0.04 1.64 1.55 2abyA2 LEU 63 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 2abyA2 LEU 63 HD23 0.02 0.00 0.03 -0.04 0.89 0.91 2abyA2 HIS 64 H 0.06 0.10 0.13 -0.55 8.41 8.15 2abyA2 HIS 64 HA 0.01 -0.00 0.42 -0.75 4.63 4.30 2abyA2 HIS 64 HB2 0.01 -0.01 -0.23 -0.04 3.26 3.00 2abyA2 HIS 64 HB3 0.01 0.19 0.33 -0.04 3.20 3.69 2abyA2 HIS 64 HD2 0.01 0.07 0.03 -0.04 6.97 7.03 2abyA2 HIS 64 HE1 0.01 0.02 0.01 -0.04 7.75 7.75 2abyA2 PRO 65 HA 0.05 0.18 0.37 -0.51 4.44 4.53 2abyA2 PRO 65 HB2 0.04 0.03 0.03 -0.04 2.28 2.35 2abyA2 PRO 65 HB3 0.04 0.11 0.09 -0.04 2.02 2.21 2abyA2 PRO 65 HG2 0.05 0.03 0.03 -0.04 2.03 2.10 2abyA2 PRO 65 HG3 0.03 0.09 0.07 -0.04 2.03 2.18 2abyA2 PRO 65 HD2 0.06 0.07 0.24 -0.04 3.68 4.01 2abyA2 PRO 65 HD3 0.05 0.11 0.14 -0.04 3.65 3.91 2abyA2 GLU 66 H 0.25 0.06 -0.46 -0.55 8.60 7.92 2abyA2 GLU 66 HA 0.07 0.13 0.48 -0.75 4.29 4.21 2abyA2 GLU 66 HB2 0.27 -0.03 0.09 -0.04 2.09 2.38 2abyA2 GLU 66 HB3 0.19 0.07 -0.05 -0.04 1.99 2.15 2abyA2 GLU 66 HG2 0.07 0.02 0.02 -0.04 2.34 2.41 2abyA2 GLU 66 HG3 0.07 0.00 0.01 -0.04 2.34 2.38 2abyA2 GLU 67 H -0.11 0.20 -0.08 -0.55 8.60 8.06 2abyA2 GLU 67 HA -0.09 0.05 0.40 -0.75 4.29 3.90 2abyA2 GLU 67 HB2 -0.18 0.07 0.02 -0.04 2.09 1.95 2abyA2 GLU 67 HB3 -0.52 -0.00 0.11 -0.04 1.99 1.53 2abyA2 GLU 67 HG2 -0.62 -0.04 0.19 -0.04 2.34 1.82 2abyA2 GLU 67 HG3 -0.14 -0.01 0.03 -0.04 2.34 2.17 2abyA2 ARG 68 H -0.03 0.19 -0.46 -0.55 8.46 7.61 2abyA2 ARG 68 HA -0.03 0.06 0.36 -0.75 4.34 3.98 2abyA2 ARG 68 HB2 0.00 0.09 0.10 -0.04 1.90 2.05 2abyA2 ARG 68 HB3 -0.02 0.01 0.03 -0.04 1.80 1.78 2abyA2 ARG 68 HG2 -0.02 0.02 0.02 -0.04 1.67 1.65 2abyA2 ARG 68 HG3 0.01 0.04 0.13 -0.04 1.67 1.81 2abyA2 ARG 68 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2abyA2 ARG 68 HD3 0.02 0.14 -0.15 -0.04 3.22 3.19 2abyA2 LYS 69 H 0.01 0.42 -0.11 -0.55 8.42 8.19 2abyA2 LYS 69 HA 0.03 0.04 0.45 -0.75 4.32 4.09 2abyA2 LYS 69 HB2 0.02 -0.03 0.06 -0.04 1.87 1.88 2abyA2 LYS 69 HB3 0.02 0.03 0.13 -0.04 1.79 1.93 2abyA2 LYS 69 HG2 0.03 0.15 0.29 -0.04 1.46 1.89 2abyA2 LYS 69 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 2abyA2 LYS 69 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 2abyA2 LYS 69 HD3 0.03 -0.06 0.04 -0.04 1.68 1.65 2abyA2 LYS 69 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2abyA2 LYS 69 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2abyA2 LYS 70 H 0.01 0.43 -0.31 -0.55 8.42 7.99 2abyA2 LYS 70 HA 0.02 0.03 0.40 -0.75 4.32 4.02 2abyA2 LYS 70 HB2 0.01 0.11 0.10 -0.04 1.87 2.06 2abyA2 LYS 70 HB3 -0.00 0.09 0.14 -0.04 1.79 1.98 2abyA2 LYS 70 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 2abyA2 LYS 70 HG3 0.02 -0.03 -0.12 -0.04 1.46 1.29 2abyA2 LYS 70 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 2abyA2 LYS 70 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 2abyA2 LYS 70 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2abyA2 LYS 70 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 2abyA2 VAL 71 H 0.02 0.65 -0.10 -0.55 8.24 8.26 2abyA2 VAL 71 HA 0.09 0.01 0.43 -0.75 4.13 3.91 2abyA2 VAL 71 HB 0.06 -0.06 -0.03 -0.04 2.12 2.05 2abyA2 VAL 71 HG13 0.03 -0.02 -0.02 -0.04 0.97 0.92 2abyA2 VAL 71 HG23 -0.01 0.06 -0.00 -0.04 0.95 0.95 2abyA2 ARG 72 H 0.07 0.45 -0.31 -0.55 8.46 8.12 2abyA2 ARG 72 HA 0.39 0.03 0.38 -0.75 4.34 4.39 2abyA2 ARG 72 HB2 0.06 0.19 0.25 -0.04 1.90 2.36 2abyA2 ARG 72 HB3 0.09 -0.01 0.02 -0.04 1.80 1.86 2abyA2 ARG 72 HG2 0.08 -0.03 0.00 -0.04 1.67 1.68 2abyA2 ARG 72 HG3 0.19 -0.03 0.06 -0.04 1.67 1.85 2abyA2 ARG 72 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.13 2abyA2 ARG 72 HD3 0.00 0.14 0.04 -0.04 3.22 3.36 2abyA2 GLU 73 H 0.06 0.63 -0.07 -0.55 8.60 8.68 2abyA2 GLU 73 HA -0.04 0.04 0.49 -0.75 4.29 4.02 2abyA2 GLU 73 HB2 -0.01 -0.05 0.06 -0.04 2.09 2.05 2abyA2 GLU 73 HB3 0.01 0.01 0.12 -0.04 1.99 2.09 2abyA2 GLU 73 HG2 0.03 0.25 0.25 -0.04 2.34 2.83 2abyA2 GLU 73 HG3 0.01 -0.01 -0.09 -0.04 2.34 2.21 2abyA2 LYS 74 H 0.06 0.48 -0.22 -0.55 8.42 8.18 2abyA2 LYS 74 HA 0.01 0.01 0.42 -0.75 4.32 4.01 2abyA2 LYS 74 HB2 0.05 0.12 0.13 -0.04 1.87 2.12 2abyA2 LYS 74 HB3 0.10 -0.01 0.19 -0.04 1.79 2.03 2abyA2 LYS 74 HG2 0.07 -0.02 -0.05 -0.04 1.46 1.41 2abyA2 LYS 74 HG3 0.06 -0.02 -0.21 -0.04 1.46 1.25 2abyA2 LYS 74 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 2abyA2 LYS 74 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 2abyA2 LYS 74 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2abyA2 LYS 74 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 2abyA2 PHE 75 H 0.23 0.77 -0.06 -0.55 8.34 8.73 2abyA2 PHE 75 HA -0.03 0.02 0.42 -0.75 4.62 4.28 2abyA2 PHE 75 HB2 0.00 -0.06 0.03 -0.04 3.15 3.08 2abyA2 PHE 75 HB3 0.02 0.23 0.13 -0.04 3.06 3.40 2abyA2 PHE 75 HD2 -0.06 0.03 0.03 -0.04 7.28 7.24 2abyA2 PHE 75 HE2 -0.05 -0.02 -0.02 -0.04 7.38 7.24 2abyA2 PHE 75 HZ -0.05 0.08 0.01 -0.04 7.32 7.32 2abyA2 ASP 76 H -0.45 0.42 -0.32 -0.55 8.40 7.50 2abyA2 ASP 76 HA -1.08 0.03 0.40 -0.75 4.63 3.22 2abyA2 ASP 76 HB2 -0.47 0.08 0.15 -0.04 2.71 2.43 2abyA2 ASP 76 HB3 -0.24 0.03 0.24 -0.04 2.70 2.68 2abyA2 GLU 77 H -0.17 0.61 -0.15 -0.55 8.60 8.35 2abyA2 GLU 77 HA -0.10 0.03 0.45 -0.75 4.29 3.91 2abyA2 GLU 77 HB2 -0.06 0.11 0.16 -0.04 2.09 2.26 2abyA2 GLU 77 HB3 -0.05 -0.06 -0.01 -0.04 1.99 1.82 2abyA2 GLU 77 HG2 -0.07 0.18 0.12 -0.04 2.34 2.53 2abyA2 GLU 77 HG3 -0.04 -0.04 0.01 -0.04 2.34 2.23 2abyA2 ASN 78 H -0.09 0.58 -0.06 -0.55 8.53 8.41 2abyA2 ASN 78 HA -0.04 -0.04 0.34 -0.75 4.76 4.26 2abyA2 ASN 78 HB2 -0.02 0.07 0.17 -0.04 2.88 3.06 2abyA2 ASN 78 HB3 -0.02 -0.03 -0.03 -0.04 2.79 2.67 2abyA2 ASN 78 HD21 0.04 -0.05 -0.16 -0.04 7.03 6.83 2abyA2 ASN 78 HD22 0.03 -0.08 -0.05 -0.04 7.74 7.60 2abyA2 SER 79 H -0.19 0.47 -0.45 -0.55 8.46 7.74 2abyA2 SER 79 HA -0.16 0.04 0.52 -0.75 4.49 4.13 2abyA2 SER 79 HB2 -0.33 -0.07 0.05 -0.04 3.95 3.56 2abyA2 SER 79 HB3 -0.36 0.23 0.17 -0.04 3.93 3.94 2abyA2 ARG 80 H -0.16 0.47 -0.06 -0.55 8.46 8.15 2abyA2 ARG 80 HA -0.05 -0.02 0.47 -0.75 4.34 3.99 2abyA2 ARG 80 HB2 -0.04 -0.12 0.14 -0.04 1.90 1.84 2abyA2 ARG 80 HB3 -0.10 0.19 0.20 -0.04 1.80 2.05 2abyA2 ARG 80 HG2 -0.07 -0.09 0.00 -0.04 1.67 1.47 2abyA2 ARG 80 HG3 -0.06 0.30 -0.08 -0.04 1.67 1.78 2abyA2 ARG 80 HD2 -0.03 -0.05 -0.33 -0.04 3.22 2.77 2abyA2 ARG 80 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2abyA2 MET 81 H -0.06 0.20 -0.81 -0.55 8.47 7.25 2abyA2 MET 81 HA -0.02 -0.10 0.30 -0.75 4.52 3.95 2abyA2 MET 81 HB2 -0.03 0.32 0.01 -0.04 2.15 2.42 2abyA2 MET 81 HB3 -0.01 -0.19 0.00 -0.04 2.03 1.80 2abyA2 MET 81 HG2 -0.03 0.16 -0.06 -0.04 2.63 2.66 2abyA2 MET 81 HG3 -0.03 0.04 0.08 -0.04 2.56 2.60 2abyA2 MET 81 HE3 -0.02 -0.00 -0.05 -0.04 2.10 1.99 2abyA2 GLN 82 H 0.01 0.03 0.17 -0.55 8.47 8.13 2abyA2 GLN 82 HA 0.04 0.22 0.56 -0.75 4.36 4.43 2abyA2 GLN 82 HB2 0.02 -0.13 0.13 -0.04 2.15 2.13 2abyA2 GLN 82 HB3 0.05 -0.06 0.19 -0.04 2.02 2.15 2abyA2 GLN 82 HG2 0.01 0.11 0.08 -0.04 2.40 2.57 2abyA2 GLN 82 HG3 0.01 0.02 0.13 -0.04 2.39 2.50 2abyA2 GLN 82 HE21 0.01 0.04 0.04 -0.04 6.97 7.03 2abyA2 GLN 82 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 2abyA2 TYR 83 H 0.16 0.20 0.20 -0.55 8.29 8.30 2abyA2 TYR 83 HA 0.00 0.16 0.38 -0.75 4.56 4.35 2abyA2 TYR 83 HB2 -0.00 0.06 0.17 -0.04 3.06 3.25 2abyA2 TYR 83 HB3 0.00 -0.01 0.07 -0.04 2.98 3.00 2abyA2 TYR 83 HD2 0.00 0.03 0.01 -0.04 7.15 7.15 2abyA2 TYR 83 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81 2abyA2 SER 84 H 0.07 0.07 -0.22 -0.55 8.46 7.83 2abyA2 SER 84 HA -0.08 0.11 0.38 -0.75 4.49 4.14 2abyA2 SER 84 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 2abyA2 SER 84 HB3 -0.01 0.08 0.05 -0.04 3.93 4.00 2abyA2 GLU 85 H 0.00 0.11 -0.20 -0.55 8.60 7.96 2abyA2 GLU 85 HA -0.01 0.07 0.51 -0.75 4.29 4.11 2abyA2 GLU 85 HB2 -0.00 -0.08 0.11 -0.04 2.09 2.07 2abyA2 GLU 85 HB3 -0.00 0.14 -0.03 -0.04 1.99 2.06 2abyA2 GLU 85 HG2 -0.00 0.06 -0.00 -0.04 2.34 2.35 2abyA2 GLU 85 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.35 2abyA2 LEU 86 H 0.00 0.56 -0.18 -0.55 8.37 8.22 2abyA2 LEU 86 HA 0.01 0.10 0.35 -0.75 4.35 4.06 2abyA2 LEU 86 HB2 0.07 0.22 -0.09 -0.04 1.64 1.80 2abyA2 LEU 86 HB3 0.09 -0.05 -0.08 -0.04 1.64 1.56 2abyA2 LEU 86 HG 0.06 -0.01 -0.08 -0.04 1.64 1.57 2abyA2 LEU 86 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 2abyA2 LEU 86 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 2abyA2 MET 87 H -0.15 0.63 -0.20 -0.55 8.47 8.20 2abyA2 MET 87 HA 0.04 0.11 0.57 -0.75 4.52 4.49 2abyA2 MET 87 HB2 -0.40 0.19 0.17 -0.04 2.15 2.07 2abyA2 MET 87 HB3 -0.21 -0.06 0.01 -0.04 2.03 1.72 2abyA2 MET 87 HG2 -0.86 -0.01 -0.01 -0.04 2.63 1.70 2abyA2 MET 87 HG3 -1.42 -0.05 0.00 -0.04 2.56 1.06 2abyA2 MET 87 HE3 0.17 0.01 -0.04 -0.04 2.10 2.20 2abyA2 THR 88 H -0.05 0.44 -0.16 -0.55 8.28 7.95 2abyA2 THR 88 HA 0.01 -0.04 0.53 -0.75 4.39 4.13 2abyA2 THR 88 HB -0.01 0.03 0.25 -0.04 4.32 4.55 2abyA2 THR 88 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 2abyA2 LYS 89 H 0.02 0.68 -0.09 -0.55 8.42 8.47 2abyA2 LYS 89 HA 0.02 0.02 0.37 -0.75 4.32 3.97 2abyA2 LYS 89 HB2 0.02 0.25 0.13 -0.04 1.87 2.23 2abyA2 LYS 89 HB3 0.03 0.05 -0.06 -0.04 1.79 1.77 2abyA2 LYS 89 HG2 0.01 0.01 0.00 -0.04 1.46 1.44 2abyA2 LYS 89 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 2abyA2 LYS 89 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 2abyA2 LYS 89 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2abyA2 LYS 89 HE2 0.00 0.03 -0.06 -0.04 2.99 2.92 2abyA2 LYS 89 HE3 0.00 -0.09 -0.20 -0.04 2.99 2.66 2abyA2 TYR 90 H 0.12 0.02 -1.05 -0.55 8.29 6.83 2abyA2 TYR 90 HA -0.01 0.22 0.75 -0.75 4.56 4.77 2abyA2 TYR 90 HB2 -0.00 0.03 0.09 -0.04 3.06 3.13 2abyA2 TYR 90 HB3 -0.01 0.02 0.21 -0.04 2.98 3.16 2abyA2 TYR 90 HD2 0.00 0.03 0.05 -0.04 7.15 7.18 2abyA2 TYR 90 HE2 0.03 -0.02 -0.06 -0.04 6.85 6.75 2abyA2 HIS 91 H 0.03 0.64 0.17 -0.55 8.41 8.70 2abyA2 HIS 91 HA -0.42 0.18 0.77 -0.75 4.63 4.41 2abyA2 HIS 91 HB2 -0.28 -0.00 0.09 -0.04 3.26 3.02 2abyA2 HIS 91 HB3 -0.14 0.02 0.22 -0.04 3.20 3.26 2abyA2 HIS 91 HD2 -0.08 -0.02 -0.15 -0.04 6.97 6.67 2abyA2 HIS 91 HE1 -0.07 -0.00 -0.03 -0.04 7.75 7.60 2abyA2 ASP 92 H 0.07 0.21 0.29 -0.55 8.40 8.42 2abyA2 ASP 92 HA -0.05 0.02 0.41 -0.75 4.63 4.26 2abyA2 ASP 92 HB2 0.03 -0.06 0.29 -0.04 2.71 2.93 2abyA2 ASP 92 HB3 -0.00 0.02 -0.05 -0.04 2.70 2.62 2abyA2 LEU 93 H -0.05 0.18 -0.66 -0.55 8.37 7.30 2abyA2 LEU 93 HA -0.04 0.10 0.71 -0.75 4.35 4.36 2abyA2 LEU 93 HB2 0.00 -0.12 0.01 -0.04 1.64 1.49 2abyA2 LEU 93 HB3 -0.00 0.21 -0.07 -0.04 1.64 1.73 2abyA2 LEU 93 HG 0.00 0.03 0.04 -0.04 1.64 1.67 2abyA2 LEU 93 HD13 -0.01 -0.02 0.08 -0.04 0.93 0.94 2abyA2 LEU 93 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.74 2abyA2 LYS 94 H -0.15 0.09 -0.68 -0.55 8.42 7.12 2abyA2 LYS 94 HA -0.07 0.37 0.20 -0.75 4.32 4.07 2abyA2 LYS 94 HB2 -0.22 0.00 0.15 -0.04 1.87 1.76 2abyA2 LYS 94 HB3 -0.33 0.02 0.34 -0.04 1.79 1.78 2abyA2 LYS 94 HG2 -0.16 0.02 -0.78 -0.04 1.46 0.49 2abyA2 LYS 94 HG3 -0.18 -0.09 -0.06 -0.04 1.46 1.08 2abyA2 LYS 94 HD2 -0.33 -0.11 -0.06 -0.04 1.69 1.16 2abyA2 LYS 94 HD3 -0.65 0.02 0.10 -0.04 1.68 1.11 2abyA2 LYS 94 HE2 -0.30 0.01 -0.06 -0.04 2.99 2.60 2abyA2 LYS 94 HE3 -0.21 -0.05 -0.21 -0.04 2.99 2.48 2abyA2 LYS 95 H -0.13 0.14 -0.74 -0.55 8.42 7.13 2abyA2 LYS 95 HA -0.09 0.01 0.26 -0.75 4.32 3.74 2abyA2 LYS 95 HB2 -0.07 0.02 0.02 -0.04 1.87 1.81 2abyA2 LYS 95 HB3 -0.05 -0.02 -0.06 -0.04 1.79 1.62 2abyA2 LYS 95 HG2 -0.14 0.04 -0.01 -0.04 1.46 1.31 2abyA2 LYS 95 HG3 -0.07 -0.01 0.02 -0.04 1.46 1.35 2abyA2 LYS 95 HD2 -0.09 0.02 -0.00 -0.04 1.69 1.58 2abyA2 LYS 95 HD3 -0.08 -0.04 -0.01 -0.04 1.68 1.51 2abyA2 LYS 95 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 2abyA2 LYS 95 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.91 2abyA2 GLN 96 H -0.04 0.16 -0.16 -0.55 8.47 7.89 2abyA2 GLN 96 HA -0.02 0.15 0.81 -0.75 4.36 4.55 2abyA2 GLN 96 HB2 -0.02 0.03 0.04 -0.04 2.15 2.17 2abyA2 GLN 96 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 2abyA2 GLN 96 HG2 -0.03 -0.09 -0.14 -0.04 2.40 2.11 2abyA2 GLN 96 HG3 -0.02 -0.02 -0.01 -0.04 2.39 2.31 2abyA2 GLN 96 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 2abyA2 GLN 96 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 2abyA2 GLY 97 H -0.03 0.52 -0.02 -0.55 8.43 8.35 2abyA2 GLY 97 HA2 0.00 0.08 0.73 -0.51 4.01 4.32 2abyA2 GLY 97 HA3 0.00 -0.02 0.30 -0.51 4.01 3.78 2abyA2 LYS 98 H 0.00 0.23 -0.09 -0.55 8.42 8.01 2abyA2 LYS 98 HA -0.00 0.11 0.33 -0.75 4.32 4.00 2abyA2 LYS 98 HB2 0.01 -0.08 0.08 -0.04 1.87 1.84 2abyA2 LYS 98 HB3 0.00 0.06 0.06 -0.04 1.79 1.88 2abyA2 LYS 98 HG2 0.01 0.01 -0.00 -0.04 1.46 1.44 2abyA2 LYS 98 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.40 2abyA2 LYS 98 HD2 0.03 -0.01 -0.29 -0.04 1.69 1.38 2abyA2 LYS 98 HD3 0.02 -0.03 -0.11 -0.04 1.68 1.52 2abyA2 LYS 98 HE2 0.03 0.04 -0.19 -0.04 2.99 2.83 2abyA2 LYS 98 HE3 0.04 -0.05 -0.41 -0.04 2.99 2.52 2abyA2 ILE 99 H 0.04 0.18 0.18 -0.55 8.25 8.10 2abyA2 ILE 99 HA 0.06 0.13 0.79 -0.75 4.18 4.40 2abyA2 ILE 99 HB 0.15 0.14 -0.06 -0.04 1.89 2.08 2abyA2 ILE 99 HG12 0.09 -0.03 -0.35 -0.04 1.49 1.16 2abyA2 ILE 99 HG13 0.07 -0.03 0.12 -0.04 1.21 1.32 2abyA2 ILE 99 HG23 0.20 -0.00 0.01 -0.04 0.93 1.09 2abyA2 ILE 99 HD13 0.10 -0.02 -0.11 -0.04 0.88 0.80 2abyA2 LYS 100 H 0.06 0.22 0.14 -0.55 8.42 8.29 2abyA2 LYS 100 HA 0.05 0.19 0.92 -0.75 4.32 4.73 2abyA2 LYS 100 HB2 0.05 -0.00 -0.02 -0.04 1.87 1.85 2abyA2 LYS 100 HB3 0.04 -0.00 -0.01 -0.04 1.79 1.77 2abyA2 LYS 100 HG2 0.04 0.10 -0.33 -0.04 1.46 1.22 2abyA2 LYS 100 HG3 0.04 0.02 -0.21 -0.04 1.46 1.27 2abyA2 LYS 100 HD2 0.03 0.03 -0.09 -0.04 1.69 1.62 2abyA2 LYS 100 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.60 2abyA2 LYS 100 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.93 2abyA2 LYS 100 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.93 2abyA2 ASP 101 H 0.04 0.19 0.05 -0.55 8.40 8.13 2abyA2 ASP 101 HA 0.03 0.17 0.92 -0.75 4.63 5.00 2abyA2 ASP 101 HB2 0.04 -0.00 -0.03 -0.04 2.71 2.68 2abyA2 ASP 101 HB3 0.03 -0.01 0.17 -0.04 2.70 2.85 2abyA2 ARG 102 H 0.02 0.17 -0.02 -0.55 8.46 8.07 2abyA2 ARG 102 HA 0.01 0.10 0.48 -0.75 4.34 4.17 2abyA2 ARG 102 HB2 -0.04 -0.05 0.06 -0.04 1.90 1.83 2abyA2 ARG 102 HB3 -0.03 0.12 0.05 -0.04 1.80 1.89 2abyA2 ARG 102 HG2 0.01 -0.07 -0.09 -0.04 1.67 1.48 2abyA2 ARG 102 HG3 -0.04 0.02 0.01 -0.04 1.67 1.62 2abyA2 ARG 102 HD2 -0.01 0.03 0.05 -0.04 3.22 3.25 2abyA2 ARG 102 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 2abyA2 PRO 103 HA 0.01 0.02 0.46 -0.51 4.44 4.42 2abyA2 PRO 103 HB2 -0.00 0.07 -0.04 -0.04 2.28 2.27 2abyA2 PRO 103 HB3 0.00 0.01 0.11 -0.04 2.02 2.11 2abyA2 PRO 103 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 2abyA2 PRO 103 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 2abyA2 PRO 103 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 2abyA2 PRO 103 HD3 0.00 0.15 0.21 -0.04 3.65 3.97 2abyA2 VAL 104 H 0.02 0.07 0.17 -0.55 8.24 7.95 2abyA2 VAL 104 HA 0.00 0.36 0.66 -0.75 4.13 4.41 2abyA2 VAL 104 HB 0.05 0.01 0.04 -0.04 2.12 2.17 2abyA2 VAL 104 HG13 -0.02 -0.02 -0.02 -0.04 0.97 0.87 2abyA2 VAL 104 HG23 -0.07 -0.01 -0.22 -0.04 0.95 0.61 2abyA2 LYS 105 H 0.06 0.48 0.48 -0.55 8.42 8.88 2abyA2 LYS 105 HA -0.00 0.11 0.72 -0.75 4.32 4.40 2abyA2 LYS 105 HB2 0.14 -0.01 0.10 -0.04 1.87 2.07 2abyA2 LYS 105 HB3 0.02 0.06 -0.06 -0.04 1.79 1.77 2abyA2 LYS 105 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 2abyA2 LYS 105 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 2abyA2 LYS 105 HD2 0.00 0.02 -0.31 -0.04 1.69 1.36 2abyA2 LYS 105 HD3 0.02 0.07 0.02 -0.04 1.68 1.75 2abyA2 LYS 105 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 2abyA2 LYS 105 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 2abyA2 GLU 106 H -0.04 0.13 0.19 -0.55 8.60 8.33 2abyA2 GLU 106 HA -0.11 0.18 0.65 -0.75 4.29 4.25 2abyA2 GLU 106 HB2 -0.09 -0.03 0.17 -0.04 2.09 2.09 2abyA2 GLU 106 HB3 -0.23 0.03 -0.03 -0.04 1.99 1.71 2abyA2 GLU 106 HG2 -0.14 0.03 0.05 -0.04 2.34 2.24 2abyA2 GLU 106 HG3 -0.08 0.01 0.02 -0.04 2.34 2.25 2abyA2 VAL 107 H -0.16 0.61 0.42 -0.55 8.24 8.56 2abyA2 VAL 107 HA -0.18 0.13 0.89 -0.75 4.13 4.20 2abyA2 VAL 107 HB -0.07 0.01 -0.15 -0.04 2.12 1.87 2abyA2 VAL 107 HG13 -0.11 -0.04 -0.15 -0.04 0.97 0.63 2abyA2 VAL 107 HG23 -0.21 0.00 -0.27 -0.04 0.95 0.43 2abyA2 HIS 108 H -0.08 0.14 0.11 -0.55 8.41 8.03 2abyA2 HIS 108 HA -0.10 0.24 0.93 -0.75 4.63 4.94 2abyA2 HIS 108 HB2 -0.10 0.00 -0.00 -0.04 3.26 3.12 2abyA2 HIS 108 HB3 -0.10 0.02 0.09 -0.04 3.20 3.17 2abyA2 HIS 108 HD2 -0.08 -0.01 0.10 -0.04 6.97 6.93 2abyA2 HIS 108 HE1 -0.05 0.00 -0.05 -0.04 7.75 7.60 2abyA2 GLU 109 H 0.05 0.14 0.14 -0.55 8.60 8.38 2abyA2 GLU 109 HA -0.12 0.08 0.58 -0.75 4.29 4.08 2abyA2 GLU 109 HB2 -0.09 0.01 0.14 -0.04 2.09 2.10 2abyA2 GLU 109 HB3 -0.12 0.03 0.07 -0.04 1.99 1.93 2abyA2 GLU 109 HG2 -0.09 0.03 0.04 -0.04 2.34 2.28 2abyA2 GLU 109 HG3 -0.04 -0.01 0.16 -0.04 2.34 2.41 2abyA2 GLU 110 H -0.29 0.29 0.26 -0.55 8.60 8.31 2abyA2 GLU 110 HA -0.33 0.08 0.29 -0.75 4.29 3.57 2abyA2 GLU 110 HB2 -0.11 0.05 -0.67 -0.04 2.09 1.32 2abyA2 GLU 110 HB3 -0.11 -0.07 -0.09 -0.04 1.99 1.68 2abyA2 GLU 110 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 2abyA2 GLU 110 HG3 -0.05 0.04 0.18 -0.04 2.34 2.47 2abyA2 TYR 111 H 0.01 0.21 0.00 -0.55 8.29 7.96 2abyA2 TYR 111 HA -0.10 0.15 0.86 -0.75 4.56 4.72 2abyA2 TYR 111 HB2 -0.07 0.01 0.18 -0.04 3.06 3.15 2abyA2 TYR 111 HB3 -0.08 0.09 0.05 -0.04 2.98 2.99 2abyA2 TYR 111 HD2 -0.10 0.02 -0.04 -0.04 7.15 6.99 2abyA2 TYR 111 HE2 -0.09 0.01 -0.06 -0.04 6.85 6.67 2abyA2 ASP 112 H -0.09 0.00 -0.06 -0.55 8.40 7.70 2abyA2 ASP 112 HA -0.07 0.26 0.92 -0.75 4.63 4.98 2abyA2 ASP 112 HB2 -0.08 0.03 -0.09 -0.04 2.71 2.53 2abyA2 ASP 112 HB3 -0.13 -0.09 0.00 -0.04 2.70 2.44 2abyA2 LEU 113 H -0.14 -0.07 0.04 -0.55 8.37 7.66 2abyA2 LEU 113 HA -0.22 0.14 0.29 -0.75 4.35 3.80 2abyA2 LEU 113 HB2 0.00 -0.05 -0.01 -0.04 1.64 1.54 2abyA2 LEU 113 HB3 0.04 -0.07 0.12 -0.04 1.64 1.69 2abyA2 LEU 113 HG -0.21 -0.04 0.03 -0.04 1.64 1.38 2abyA2 LEU 113 HD13 -0.23 0.02 -0.06 -0.04 0.93 0.61 2abyA2 LEU 113 HD23 -0.55 0.03 -0.07 -0.04 0.89 0.26 2abyA2 TRP 114 H 0.11 0.07 0.07 -0.55 7.97 7.68 2abyA2 TRP 114 HA 0.03 0.20 0.35 -0.75 4.62 4.45 2abyA2 TRP 114 HB2 0.08 -0.12 0.11 -0.04 3.23 3.26 2abyA2 TRP 114 HB3 0.06 -0.00 -0.06 -0.04 3.23 3.18 2abyA2 TRP 114 HD1 0.07 -0.04 -0.03 -0.04 7.22 7.18 2abyA2 TRP 114 HE1 -0.01 0.05 -0.18 -0.04 10.20 10.01 2abyA2 TRP 114 HE3 0.02 0.04 0.02 -0.04 7.59 7.63 2abyA2 TRP 114 HZ2 -0.04 -0.03 -0.05 -0.04 7.44 7.27 2abyA2 TRP 114 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.09 2abyA2 TRP 114 HH2 -0.01 0.02 -0.03 -0.04 7.19 7.12 2abyA2 GLU 115 H 0.23 -0.05 -0.20 -0.55 8.60 8.04 2abyA2 GLU 115 HA 0.07 -0.06 0.22 -0.75 4.29 3.77 2abyA2 GLU 115 HB2 0.04 0.25 -0.39 -0.04 2.09 1.95 2abyA2 GLU 115 HB3 -0.14 0.03 0.10 -0.04 1.99 1.94 2abyA2 GLU 115 HG2 -0.16 -0.01 -0.04 -0.04 2.34 2.10 2abyA2 GLU 115 HG3 -0.03 -0.13 -0.25 -0.04 2.34 1.88 2abyA2 ASP 116 H 0.28 -0.19 -0.15 -0.55 8.40 7.79 2abyA2 ASP 116 HA 0.37 0.11 0.35 -0.75 4.63 4.71 2abyA2 ASP 116 HB2 0.19 0.10 -0.49 -0.04 2.71 2.46 2abyA2 ASP 116 HB3 0.12 -0.03 -0.07 -0.04 2.70 2.67 2abyA2 PRO 117 HA 0.04 0.17 0.50 -0.51 4.44 4.65 2abyA2 PRO 117 HB2 -0.03 0.20 0.05 -0.04 2.28 2.46 2abyA2 PRO 117 HB3 -0.12 0.10 0.14 -0.04 2.02 2.09 2abyA2 PRO 117 HG2 0.13 -0.14 0.11 -0.04 2.03 2.09 2abyA2 PRO 117 HG3 -0.33 0.14 0.06 -0.04 2.03 1.86 2abyA2 PRO 117 HD2 0.25 -0.12 -0.08 -0.04 3.68 3.68 2abyA2 PRO 117 HD3 0.02 0.30 0.01 -0.04 3.65 3.95 2abyA2 ILE 118 H 0.18 0.03 -0.02 -0.55 8.25 7.90 2abyA2 ILE 118 HA 0.07 0.28 0.42 -0.75 4.18 4.20 2abyA2 ILE 118 HB 0.11 0.05 -0.06 -0.04 1.89 1.94 2abyA2 ILE 118 HG12 0.26 0.12 -0.55 -0.04 1.49 1.28 2abyA2 ILE 118 HG13 0.24 0.03 -0.13 -0.04 1.21 1.32 2abyA2 ILE 118 HG23 0.18 0.01 -0.17 -0.04 0.93 0.90 2abyA2 ILE 118 HD13 0.28 -0.10 -0.02 -0.04 0.88 0.99 2abyA2 TRP 119 H 0.34 -0.17 -0.63 -0.55 7.97 6.97 2abyA2 TRP 119 HA 0.08 0.13 0.40 -0.75 4.62 4.47 2abyA2 TRP 119 HB2 0.10 -0.21 -0.10 -0.04 3.23 2.98 2abyA2 TRP 119 HB3 0.09 0.13 -0.16 -0.04 3.23 3.25 2abyA2 TRP 119 HD1 0.09 -0.01 -0.02 -0.04 7.22 7.23 2abyA2 TRP 119 HE1 0.06 -0.01 -0.03 -0.04 10.20 10.18 2abyA2 TRP 119 HE3 0.08 0.03 -0.15 -0.04 7.59 7.51 2abyA2 TRP 119 HZ2 0.05 -0.01 -0.03 -0.04 7.44 7.40 2abyA2 TRP 119 HZ3 0.06 0.01 -0.05 -0.04 7.13 7.11 2abyA2 TRP 119 HH2 0.06 -0.01 -0.04 -0.04 7.19 7.16 2abyA2 GLN 120 H 0.19 0.14 -0.43 -0.55 8.47 7.82 2abyA2 GLN 120 HA -0.13 0.10 0.61 -0.75 4.36 4.19 2abyA2 GLN 120 HB2 0.21 0.09 0.25 -0.04 2.15 2.66 2abyA2 GLN 120 HB3 0.26 -0.05 0.03 -0.04 2.02 2.22 2abyA2 GLN 120 HG2 0.17 0.06 0.02 -0.04 2.40 2.60 2abyA2 GLN 120 HG3 0.14 -0.04 0.03 -0.04 2.39 2.48 2abyA2 GLN 120 HE21 -0.21 -0.02 -0.15 -0.04 6.97 6.56 2abyA2 GLN 120 HE22 -0.29 -0.02 -0.04 -0.04 7.69 7.29 2abyA2 TYR 121 H 0.15 0.36 0.16 -0.55 8.29 8.41 2abyA2 TYR 121 HA -0.02 0.16 0.51 -0.75 4.56 4.46 2abyA2 TYR 121 HB2 -0.00 -0.11 0.14 -0.04 3.06 3.05 2abyA2 TYR 121 HB3 -0.03 0.10 -0.24 -0.04 2.98 2.77 2abyA2 TYR 121 HD2 0.02 -0.06 -0.03 -0.04 7.15 7.04 2abyA2 TYR 121 HE2 0.02 0.02 -0.02 -0.04 6.85 6.82 2abyA2 ILE 122 H 0.15 0.13 0.06 -0.55 8.25 8.04 2abyA2 ILE 122 HA 0.05 0.01 0.29 -0.75 4.18 3.77 2abyA2 ILE 122 HB 0.35 0.07 0.11 -0.04 1.89 2.37 2abyA2 ILE 122 HG12 0.23 -0.04 0.10 -0.04 1.49 1.74 2abyA2 ILE 122 HG13 0.15 0.03 0.04 -0.04 1.21 1.40 2abyA2 ILE 122 HG23 0.12 0.02 0.05 -0.04 0.93 1.08 2abyA2 ILE 122 HD13 0.12 0.01 0.03 -0.04 0.88 1.00