============================================================================= 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 -12.127 6.396 -7.935 -99.200 -91.000 PHE 31 1.000 9.365 7.845 -5.674 -99.200 -91.000 TYR 38 0.840 -1.669 9.273 -12.349 -99.200 -91.000 PHE 41 1.000 -9.094 8.774 -19.155 -99.200 -91.000 TYR 46 0.840 -24.311 9.616 -24.230 -99.200 -91.000 TYR 50 0.840 -21.317 11.355 -16.143 -99.200 -91.000 PHE 51 1.000 -13.887 15.877 -13.598 -99.200 -91.000 PHE 55 1.000 -2.006 2.090 -11.014 -99.200 -91.000 HIS 64 0.900 2.685 -11.778 -12.055 -99.200 -91.000 PHE 75 1.000 -9.034 -0.350 -6.972 -99.200 -91.000 TYR 83 0.840 -12.792 13.411 1.743 -99.200 -91.000 TYR 90 0.840 -2.839 16.930 -1.233 -99.200 -91.000 HIS 91 0.900 -2.749 20.596 4.533 -99.200 -91.000 HIS 108 0.900 -12.730 14.407 -27.937 -99.200 -91.000 TYR 111 0.840 -16.814 1.622 -29.311 -99.200 -91.000 TRP 114 1.040 -8.413 -0.379 -18.276 -99.200 -91.000 TRP6 114 1.020 -7.234 -2.015 -19.500 -99.200 -91.000 TRP 119 1.040 -20.501 1.255 -20.158 -99.200 -91.000 TRP6 119 1.020 -20.157 3.014 -21.692 -99.200 -91.000 TYR 121 0.840 -18.432 -2.164 -9.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2abyA17 MET 1 H -0.00 0.00 0.04 -0.55 8.47 7.96 2abyA17 MET 1 HA -0.04 -0.03 0.12 -0.75 4.52 3.82 2abyA17 MET 1 HB2 -0.01 -0.06 0.11 -0.04 2.15 2.15 2abyA17 MET 1 HB3 -0.01 0.01 0.06 -0.04 2.03 2.05 2abyA17 MET 1 HG2 0.00 0.02 -0.08 -0.04 2.63 2.53 2abyA17 MET 1 HG3 0.01 -0.04 0.01 -0.04 2.56 2.50 2abyA17 MET 1 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 2abyA17 GLN 2 H -0.00 0.20 -0.05 -0.55 8.47 8.08 2abyA17 GLN 2 HA 0.01 0.17 0.86 -0.75 4.36 4.64 2abyA17 GLN 2 HB2 0.03 0.00 0.08 -0.04 2.15 2.22 2abyA17 GLN 2 HB3 0.02 0.04 -0.09 -0.04 2.02 1.94 2abyA17 GLN 2 HG2 0.01 -0.00 0.01 -0.04 2.40 2.38 2abyA17 GLN 2 HG3 0.03 -0.00 0.08 -0.04 2.39 2.46 2abyA17 GLN 2 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.94 2abyA17 GLN 2 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2abyA17 LYS 3 H -0.03 0.32 -0.08 -0.55 8.42 8.08 2abyA17 LYS 3 HA 0.03 0.07 0.35 -0.75 4.32 4.01 2abyA17 LYS 3 HB2 0.04 0.14 -0.47 -0.04 1.87 1.53 2abyA17 LYS 3 HB3 0.01 0.01 -0.10 -0.04 1.79 1.67 2abyA17 LYS 3 HG2 0.10 -0.02 0.03 -0.04 1.46 1.53 2abyA17 LYS 3 HG3 0.09 -0.20 0.19 -0.04 1.46 1.50 2abyA17 LYS 3 HD2 0.09 0.21 0.11 -0.04 1.69 2.06 2abyA17 LYS 3 HD3 0.17 -0.09 0.02 -0.04 1.68 1.74 2abyA17 LYS 3 HE2 0.29 -0.08 0.04 -0.04 2.99 3.19 2abyA17 LYS 3 HE3 0.14 0.12 0.07 -0.04 2.99 3.27 2abyA17 GLY 4 H -0.01 0.16 0.17 -0.55 8.43 8.20 2abyA17 GLY 4 HA2 -0.02 -0.17 0.36 -0.51 4.01 3.68 2abyA17 GLY 4 HA3 -0.06 0.24 0.76 -0.51 4.01 4.44 2abyA17 LEU 5 H -0.09 0.02 0.01 -0.55 8.37 7.76 2abyA17 LEU 5 HA -0.07 0.30 0.86 -0.75 4.35 4.69 2abyA17 LEU 5 HB2 -0.07 -0.10 -0.14 -0.04 1.64 1.28 2abyA17 LEU 5 HB3 -0.12 0.11 -0.08 -0.04 1.64 1.51 2abyA17 LEU 5 HG -0.03 -0.05 -0.13 -0.04 1.64 1.39 2abyA17 LEU 5 HD13 -0.04 0.06 0.04 -0.04 0.93 0.95 2abyA17 LEU 5 HD23 0.00 0.06 -0.48 -0.04 0.89 0.43 2abyA17 GLU 6 H -0.17 0.23 0.13 -0.55 8.60 8.24 2abyA17 GLU 6 HA -0.24 0.18 1.08 -0.75 4.29 4.56 2abyA17 GLU 6 HB2 -0.38 0.00 0.08 -0.04 2.09 1.75 2abyA17 GLU 6 HB3 0.38 0.06 0.08 -0.04 1.99 2.47 2abyA17 GLU 6 HG2 0.39 0.08 -0.00 -0.04 2.34 2.76 2abyA17 GLU 6 HG3 0.02 -0.23 -0.18 -0.04 2.34 1.92 2abyA17 ILE 7 H -0.22 0.89 0.43 -0.55 8.25 8.81 2abyA17 ILE 7 HA -0.32 0.13 0.84 -0.75 4.18 4.07 2abyA17 ILE 7 HB -0.73 0.04 -0.05 -0.04 1.89 1.11 2abyA17 ILE 7 HG12 -0.15 0.04 0.11 -0.04 1.49 1.45 2abyA17 ILE 7 HG13 -0.12 -0.00 -0.10 -0.04 1.21 0.94 2abyA17 ILE 7 HG23 -0.43 0.02 -0.21 -0.04 0.93 0.27 2abyA17 ILE 7 HD13 -0.46 -0.04 -0.35 -0.04 0.88 -0.00 2abyA17 ALA 8 H -0.14 0.26 0.21 -0.55 8.40 8.19 2abyA17 ALA 8 HA 0.21 0.22 1.15 -0.75 4.34 5.17 2abyA17 ALA 8 HB3 0.27 -0.02 0.04 -0.04 1.41 1.67 2abyA17 PHE 9 H 0.21 0.64 0.36 -0.55 8.34 9.00 2abyA17 PHE 9 HA 0.10 0.01 0.89 -0.75 4.62 4.87 2abyA17 PHE 9 HB2 0.16 0.09 -0.14 -0.04 3.15 3.23 2abyA17 PHE 9 HB3 0.10 -0.02 0.02 -0.04 3.06 3.11 2abyA17 PHE 9 HD2 0.11 -0.06 -0.00 -0.04 7.28 7.28 2abyA17 PHE 9 HE2 0.04 -0.06 -0.03 -0.04 7.38 7.30 2abyA17 PHE 9 HZ 0.01 -0.09 0.05 -0.04 7.32 7.25 2abyA17 GLN 10 H -0.35 0.11 0.23 -0.55 8.47 7.91 2abyA17 GLN 10 HA -0.24 0.21 1.15 -0.75 4.36 4.72 2abyA17 GLN 10 HB2 -0.09 0.11 0.15 -0.04 2.15 2.28 2abyA17 GLN 10 HB3 -0.05 -0.05 0.04 -0.04 2.02 1.91 2abyA17 GLN 10 HG2 -0.03 -0.22 0.09 -0.04 2.40 2.20 2abyA17 GLN 10 HG3 -0.16 0.01 -0.03 -0.04 2.39 2.17 2abyA17 GLN 10 HE21 -0.04 -0.07 -0.16 -0.04 6.97 6.66 2abyA17 GLN 10 HE22 -0.05 0.07 -0.07 -0.04 7.69 7.60 2abyA17 THR 11 H -0.10 0.90 0.43 -0.55 8.28 8.96 2abyA17 THR 11 HA -0.17 0.11 0.68 -0.75 4.39 4.26 2abyA17 THR 11 HB -0.23 0.17 -0.14 -0.04 4.32 4.07 2abyA17 THR 11 HG23 -0.06 0.04 -0.20 -0.04 1.22 0.96 2abyA17 ILE 12 H -0.02 0.22 0.28 -0.55 8.25 8.19 2abyA17 ILE 12 HA 0.07 0.10 0.64 -0.75 4.18 4.23 2abyA17 ILE 12 HB 0.10 0.02 0.18 -0.04 1.89 2.14 2abyA17 ILE 12 HG12 0.16 0.12 -0.07 -0.04 1.49 1.65 2abyA17 ILE 12 HG13 0.08 -0.08 -0.40 -0.04 1.21 0.76 2abyA17 ILE 12 HG23 0.28 0.04 0.27 -0.04 0.93 1.48 2abyA17 ILE 12 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.81 2abyA17 ASN 13 H 0.02 0.29 0.23 -0.55 8.53 8.52 2abyA17 ASN 13 HA -0.01 0.13 0.38 -0.75 4.76 4.50 2abyA17 ASN 13 HB2 0.02 0.00 -0.12 -0.04 2.88 2.75 2abyA17 ASN 13 HB3 0.01 0.07 0.19 -0.04 2.79 3.02 2abyA17 ASN 13 HD21 0.02 -0.00 0.04 -0.04 7.03 7.04 2abyA17 ASN 13 HD22 0.01 0.03 0.05 -0.04 7.74 7.79 2abyA17 GLY 14 H -0.12 -0.01 -0.48 -0.55 8.43 7.27 2abyA17 GLY 14 HA2 -0.19 -0.05 0.22 -0.51 4.01 3.48 2abyA17 GLY 14 HA3 -0.09 0.15 0.32 -0.51 4.01 3.88 2abyA17 LEU 15 H -0.03 0.27 -0.42 -0.55 8.37 7.65 2abyA17 LEU 15 HA 0.05 0.25 0.84 -0.75 4.35 4.74 2abyA17 LEU 15 HB2 0.03 0.11 0.07 -0.04 1.64 1.81 2abyA17 LEU 15 HB3 0.04 -0.05 0.12 -0.04 1.64 1.71 2abyA17 LEU 15 HG 0.06 0.01 0.03 -0.04 1.64 1.70 2abyA17 LEU 15 HD13 0.14 -0.01 -0.09 -0.04 0.93 0.93 2abyA17 LEU 15 HD23 0.07 0.02 0.06 -0.04 0.89 1.00 2abyA17 ASP 16 H 0.00 0.13 0.16 -0.55 8.40 8.15 2abyA17 ASP 16 HA 0.06 0.24 0.65 -0.75 4.63 4.82 2abyA17 ASP 16 HB2 0.03 -0.15 0.24 -0.04 2.71 2.79 2abyA17 ASP 16 HB3 0.20 0.05 0.07 -0.04 2.70 2.98 2abyA17 GLU 17 H -0.05 0.03 -0.49 -0.55 8.60 7.55 2abyA17 GLU 17 HA -0.09 0.07 0.25 -0.75 4.29 3.77 2abyA17 GLU 17 HB2 -0.15 0.09 -0.08 -0.04 2.09 1.91 2abyA17 GLU 17 HB3 -0.27 -0.07 -0.03 -0.04 1.99 1.58 2abyA17 GLU 17 HG2 -0.06 -0.04 -0.53 -0.04 2.34 1.67 2abyA17 GLU 17 HG3 -0.05 0.05 -0.16 -0.04 2.34 2.14 2abyA17 SER 18 H 0.02 0.22 -0.42 -0.55 8.46 7.73 2abyA17 SER 18 HA -0.06 0.08 0.32 -0.75 4.49 4.07 2abyA17 SER 18 HB2 0.19 0.09 0.05 -0.04 3.95 4.24 2abyA17 SER 18 HB3 0.13 0.04 -0.09 -0.04 3.93 3.97 2abyA17 LEU 19 H 0.00 0.14 -0.31 -0.55 8.37 7.65 2abyA17 LEU 19 HA -0.08 0.07 0.39 -0.75 4.35 3.97 2abyA17 LEU 19 HB2 -0.13 0.02 0.13 -0.04 1.64 1.62 2abyA17 LEU 19 HB3 0.06 0.08 0.14 -0.04 1.64 1.88 2abyA17 LEU 19 HG -0.18 0.26 0.12 -0.04 1.64 1.80 2abyA17 LEU 19 HD13 -0.24 -0.02 -0.22 -0.04 0.93 0.42 2abyA17 LEU 19 HD23 -0.13 -0.01 0.12 -0.04 0.89 0.83 2abyA17 VAL 20 H 0.06 0.45 -0.27 -0.55 8.24 7.93 2abyA17 VAL 20 HA 0.11 0.05 0.36 -0.75 4.13 3.90 2abyA17 VAL 20 HB 0.04 0.10 0.11 -0.04 2.12 2.32 2abyA17 VAL 20 HG13 0.11 -0.01 -0.20 -0.04 0.97 0.83 2abyA17 VAL 20 HG23 0.21 -0.03 -0.17 -0.04 0.95 0.92 2abyA17 GLN 21 H -0.03 0.59 -0.02 -0.55 8.47 8.46 2abyA17 GLN 21 HA 0.00 0.04 0.39 -0.75 4.36 4.04 2abyA17 GLN 21 HB2 -0.08 0.00 -0.01 -0.04 2.15 2.02 2abyA17 GLN 21 HB3 -0.03 -0.02 0.06 -0.04 2.02 1.98 2abyA17 GLN 21 HG2 -0.11 0.12 0.21 -0.04 2.40 2.58 2abyA17 GLN 21 HG3 -0.30 0.04 -0.09 -0.04 2.39 2.01 2abyA17 GLN 21 HE21 -0.23 0.04 -0.07 -0.04 6.97 6.67 2abyA17 GLN 21 HE22 -0.05 -0.02 -0.08 -0.04 7.69 7.51 2abyA17 ALA 22 H -0.14 0.51 -0.33 -0.55 8.40 7.89 2abyA17 ALA 22 HA -0.30 0.05 0.43 -0.75 4.34 3.76 2abyA17 ALA 22 HB3 -0.16 -0.00 0.03 -0.04 1.41 1.24 2abyA17 LEU 23 H -0.09 0.73 -0.04 -0.55 8.37 8.43 2abyA17 LEU 23 HA -0.10 0.01 0.39 -0.75 4.35 3.90 2abyA17 LEU 23 HB2 -0.11 -0.07 0.05 -0.04 1.64 1.46 2abyA17 LEU 23 HB3 -0.10 0.22 0.17 -0.04 1.64 1.89 2abyA17 LEU 23 HG -0.07 0.18 0.06 -0.04 1.64 1.77 2abyA17 LEU 23 HD13 -0.21 -0.04 -0.25 -0.04 0.93 0.39 2abyA17 LEU 23 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 2abyA17 ALA 24 H -0.10 0.46 -0.42 -0.55 8.40 7.79 2abyA17 ALA 24 HA -0.51 -0.02 0.40 -0.75 4.34 3.46 2abyA17 ALA 24 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2abyA17 GLY 25 H -0.06 0.48 -0.16 -0.55 8.43 8.14 2abyA17 GLY 25 HA2 -0.02 0.01 0.55 -0.51 4.01 4.04 2abyA17 GLY 25 HA3 0.04 0.09 0.33 -0.51 4.01 3.96 2abyA17 VAL 26 H -0.07 0.53 -0.18 -0.55 8.24 7.98 2abyA17 VAL 26 HA -0.07 0.09 0.44 -0.75 4.13 3.84 2abyA17 VAL 26 HB -0.09 0.01 0.14 -0.04 2.12 2.14 2abyA17 VAL 26 HG13 -0.07 -0.02 -0.08 -0.04 0.97 0.76 2abyA17 VAL 26 HG23 -0.00 -0.02 -0.08 -0.04 0.95 0.81 2abyA17 THR 27 H -0.17 0.61 -0.05 -0.55 8.28 8.12 2abyA17 THR 27 HA -0.14 0.03 0.45 -0.75 4.39 3.97 2abyA17 THR 27 HB -0.24 0.02 0.12 -0.04 4.32 4.18 2abyA17 THR 27 HG23 -0.42 0.00 0.07 -0.04 1.22 0.83 2abyA17 ALA 28 H -0.18 0.45 -0.24 -0.55 8.40 7.89 2abyA17 ALA 28 HA -0.00 -0.03 0.51 -0.75 4.34 4.06 2abyA17 ALA 28 HB3 -0.03 -0.00 0.15 -0.04 1.41 1.50 2abyA17 SER 29 H -0.16 0.34 -0.33 -0.55 8.46 7.77 2abyA17 SER 29 HA -0.26 0.05 0.63 -0.75 4.49 4.15 2abyA17 SER 29 HB2 -0.10 0.30 0.28 -0.04 3.95 4.39 2abyA17 SER 29 HB3 -0.17 -0.01 0.25 -0.04 3.93 3.96 2abyA17 ASP 30 H -0.33 0.60 0.05 -0.55 8.40 8.17 2abyA17 ASP 30 HA -0.52 0.11 0.55 -0.75 4.63 4.01 2abyA17 ASP 30 HB2 -0.18 0.04 0.13 -0.04 2.71 2.66 2abyA17 ASP 30 HB3 -0.15 -0.05 0.04 -0.04 2.70 2.50 2abyA17 PHE 31 H -0.38 0.17 -0.55 -0.55 8.34 7.04 2abyA17 PHE 31 HA -0.02 -0.01 0.43 -0.75 4.62 4.27 2abyA17 PHE 31 HB2 0.01 -0.18 0.20 -0.04 3.15 3.14 2abyA17 PHE 31 HB3 0.00 0.06 0.12 -0.04 3.06 3.20 2abyA17 PHE 31 HD2 0.00 0.11 -0.08 -0.04 7.28 7.27 2abyA17 PHE 31 HE2 0.00 -0.10 0.03 -0.04 7.38 7.28 2abyA17 PHE 31 HZ 0.00 -0.10 0.05 -0.04 7.32 7.23 2abyA17 PRO 32 HA 0.10 0.20 0.49 -0.51 4.44 4.72 2abyA17 PRO 32 HB2 0.04 -0.02 -0.03 -0.04 2.28 2.24 2abyA17 PRO 32 HB3 0.02 0.07 0.07 -0.04 2.02 2.14 2abyA17 PRO 32 HG2 0.04 -0.08 0.06 -0.04 2.03 2.01 2abyA17 PRO 32 HG3 -0.00 0.05 0.02 -0.04 2.03 2.06 2abyA17 PRO 32 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 2abyA17 PRO 32 HD3 -0.04 0.12 -0.28 -0.04 3.65 3.40 2abyA17 ASP 33 H 0.10 0.08 -0.12 -0.55 8.40 7.91 2abyA17 ASP 33 HA 0.06 0.22 0.70 -0.75 4.63 4.86 2abyA17 ASP 33 HB2 0.08 -0.03 0.03 -0.04 2.71 2.75 2abyA17 ASP 33 HB3 0.10 0.06 0.01 -0.04 2.70 2.82 2abyA17 LEU 34 H 0.13 0.07 -0.35 -0.55 8.37 7.67 2abyA17 LEU 34 HA 0.05 0.09 0.29 -0.75 4.35 4.03 2abyA17 LEU 34 HB2 0.02 0.14 -0.15 -0.04 1.64 1.60 2abyA17 LEU 34 HB3 -0.03 -0.03 0.19 -0.04 1.64 1.73 2abyA17 LEU 34 HG 0.06 0.16 -0.20 -0.04 1.64 1.63 2abyA17 LEU 34 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 2abyA17 LEU 34 HD23 -0.17 -0.01 0.05 -0.04 0.89 0.72 2abyA17 ASP 35 H 0.09 -0.15 -0.56 -0.55 8.40 7.23 2abyA17 ASP 35 HA 0.07 0.18 0.40 -0.75 4.63 4.53 2abyA17 ASP 35 HB2 0.06 0.07 -0.15 -0.04 2.71 2.64 2abyA17 ASP 35 HB3 0.07 -0.14 0.19 -0.04 2.70 2.77 2abyA17 ILE 36 H 0.12 0.06 0.03 -0.55 8.25 7.90 2abyA17 ILE 36 HA 0.30 0.03 0.52 -0.75 4.18 4.28 2abyA17 ILE 36 HB 0.09 -0.07 0.06 -0.04 1.89 1.93 2abyA17 ILE 36 HG12 0.24 0.02 -0.15 -0.04 1.49 1.56 2abyA17 ILE 36 HG13 -0.40 0.00 -0.09 -0.04 1.21 0.68 2abyA17 ILE 36 HG23 0.07 0.01 0.05 -0.04 0.93 1.02 2abyA17 ILE 36 HD13 -0.04 0.00 -0.22 -0.04 0.88 0.58 2abyA17 LYS 37 H 0.38 0.40 0.26 -0.55 8.42 8.90 2abyA17 LYS 37 HA 0.22 0.16 0.97 -0.75 4.32 4.92 2abyA17 LYS 37 HB2 0.15 0.12 0.05 -0.04 1.87 2.16 2abyA17 LYS 37 HB3 0.14 -0.06 0.09 -0.04 1.79 1.92 2abyA17 LYS 37 HG2 0.08 -0.03 -0.06 -0.04 1.46 1.41 2abyA17 LYS 37 HG3 0.11 0.02 -0.00 -0.04 1.46 1.55 2abyA17 LYS 37 HD2 0.11 0.10 -0.31 -0.04 1.69 1.56 2abyA17 LYS 37 HD3 0.07 -0.04 -0.13 -0.04 1.68 1.55 2abyA17 LYS 37 HE2 0.11 0.10 -0.18 -0.04 2.99 2.98 2abyA17 LYS 37 HE3 0.11 -0.18 -0.86 -0.04 2.99 2.02 2abyA17 TYR 38 H 0.46 0.21 0.09 -0.55 8.29 8.49 2abyA17 TYR 38 HA 0.24 0.33 1.25 -0.75 4.56 5.63 2abyA17 TYR 38 HB2 0.12 -0.01 0.06 -0.04 3.06 3.18 2abyA17 TYR 38 HB3 0.02 -0.07 -0.06 -0.04 2.98 2.82 2abyA17 TYR 38 HD2 0.01 -0.02 -0.08 -0.04 7.15 7.03 2abyA17 TYR 38 HE2 0.00 0.02 -0.07 -0.04 6.85 6.76 2abyA17 ASN 39 H 0.01 0.36 0.27 -0.55 8.53 8.62 2abyA17 ASN 39 HA -0.52 0.08 0.55 -0.75 4.76 4.11 2abyA17 ASN 39 HB2 0.06 -0.00 -0.13 -0.04 2.88 2.77 2abyA17 ASN 39 HB3 0.09 -0.04 -0.07 -0.04 2.79 2.73 2abyA17 ASN 39 HD21 0.03 -0.07 -0.14 -0.04 7.03 6.82 2abyA17 ASN 39 HD22 -0.00 -0.00 -0.04 -0.04 7.74 7.66 2abyA17 ILE 40 H -0.21 0.25 0.14 -0.55 8.25 7.88 2abyA17 ILE 40 HA -0.37 0.19 1.17 -0.75 4.18 4.41 2abyA17 ILE 40 HB -0.01 -0.00 -0.00 -0.04 1.89 1.83 2abyA17 ILE 40 HG12 -0.11 -0.07 -0.20 -0.04 1.49 1.08 2abyA17 ILE 40 HG13 -0.12 0.05 0.05 -0.04 1.21 1.16 2abyA17 ILE 40 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 2abyA17 ILE 40 HD13 0.13 0.02 -0.10 -0.04 0.88 0.89 2abyA17 PHE 41 H -0.88 0.63 0.40 -0.55 8.34 7.93 2abyA17 PHE 41 HA -0.05 0.03 1.09 -0.75 4.62 4.94 2abyA17 PHE 41 HB2 -0.08 0.09 -0.15 -0.04 3.15 2.97 2abyA17 PHE 41 HB3 -0.06 -0.06 -0.07 -0.04 3.06 2.84 2abyA17 PHE 41 HD2 -0.04 -0.01 -0.21 -0.04 7.28 6.98 2abyA17 PHE 41 HE2 -0.01 -0.03 -0.11 -0.04 7.38 7.20 2abyA17 PHE 41 HZ 0.00 -0.08 -0.14 -0.04 7.32 7.06 2abyA17 LEU 42 H 0.00 0.63 0.22 -0.55 8.37 8.67 2abyA17 LEU 42 HA -0.27 0.10 1.11 -0.75 4.35 4.54 2abyA17 LEU 42 HB2 -0.83 -0.04 -0.02 -0.04 1.64 0.71 2abyA17 LEU 42 HB3 -0.24 0.02 0.04 -0.04 1.64 1.42 2abyA17 LEU 42 HG -0.28 -0.05 -0.42 -0.04 1.64 0.85 2abyA17 LEU 42 HD13 -0.75 0.04 -0.16 -0.04 0.93 0.02 2abyA17 LEU 42 HD23 -0.31 -0.01 -0.10 -0.04 0.89 0.43 2abyA17 VAL 43 H -0.10 0.71 0.43 -0.55 8.24 8.74 2abyA17 VAL 43 HA -0.07 0.16 1.03 -0.75 4.13 4.50 2abyA17 VAL 43 HB 0.03 0.03 -0.03 -0.04 2.12 2.11 2abyA17 VAL 43 HG13 0.13 -0.00 -0.15 -0.04 0.97 0.90 2abyA17 VAL 43 HG23 0.15 -0.01 -0.06 -0.04 0.95 0.98 2abyA17 ASP 44 H -0.06 0.33 0.15 -0.55 8.40 8.28 2abyA17 ASP 44 HA -0.03 0.20 0.99 -0.75 4.63 5.04 2abyA17 ASP 44 HB2 -0.05 -0.01 -0.05 -0.04 2.71 2.56 2abyA17 ASP 44 HB3 -0.09 0.01 -0.08 -0.04 2.70 2.50 2abyA17 LEU 45 H 0.08 0.72 0.24 -0.55 8.37 8.86 2abyA17 LEU 45 HA -0.10 0.09 0.70 -0.75 4.35 4.29 2abyA17 LEU 45 HB2 -0.01 -0.04 -0.25 -0.04 1.64 1.30 2abyA17 LEU 45 HB3 -0.30 0.04 -0.08 -0.04 1.64 1.26 2abyA17 LEU 45 HG -0.23 -0.02 -0.02 -0.04 1.64 1.33 2abyA17 LEU 45 HD13 -0.50 -0.00 0.13 -0.04 0.93 0.51 2abyA17 LEU 45 HD23 -0.07 0.01 0.08 -0.04 0.89 0.88 2abyA17 TYR 46 H -0.29 0.19 0.16 -0.55 8.29 7.80 2abyA17 TYR 46 HA 0.02 0.06 0.35 -0.75 4.56 4.25 2abyA17 TYR 46 HB2 0.06 0.23 0.15 -0.04 3.06 3.46 2abyA17 TYR 46 HB3 0.03 0.02 0.22 -0.04 2.98 3.21 2abyA17 TYR 46 HD2 0.04 0.07 -0.12 -0.04 7.15 7.09 2abyA17 TYR 46 HE2 0.05 0.01 -0.04 -0.04 6.85 6.83 2abyA17 GLY 47 H 0.02 0.02 -0.43 -0.55 8.43 7.49 2abyA17 GLY 47 HA2 0.01 -0.00 0.23 -0.51 4.01 3.74 2abyA17 GLY 47 HA3 0.04 0.15 0.51 -0.51 4.01 4.20 2abyA17 GLN 48 H 0.10 0.34 -0.69 -0.55 8.47 7.68 2abyA17 GLN 48 HA -0.12 0.15 0.93 -0.75 4.36 4.56 2abyA17 GLN 48 HB2 0.23 0.04 0.04 -0.04 2.15 2.42 2abyA17 GLN 48 HB3 -0.31 -0.02 0.00 -0.04 2.02 1.65 2abyA17 GLN 48 HG2 0.10 0.15 -0.13 -0.04 2.40 2.47 2abyA17 GLN 48 HG3 0.12 -0.02 -0.03 -0.04 2.39 2.41 2abyA17 GLN 48 HE21 0.04 0.07 -0.12 -0.04 6.97 6.92 2abyA17 GLN 48 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.57 2abyA17 LYS 49 H -0.32 0.18 0.18 -0.55 8.42 7.91 2abyA17 LYS 49 HA -0.13 0.25 1.25 -0.75 4.32 4.94 2abyA17 LYS 49 HB2 -0.18 0.05 -0.02 -0.04 1.87 1.68 2abyA17 LYS 49 HB3 -0.11 -0.04 -0.01 -0.04 1.79 1.58 2abyA17 LYS 49 HG2 -0.16 -0.05 0.23 -0.04 1.46 1.44 2abyA17 LYS 49 HG3 -0.06 -0.02 0.01 -0.04 1.46 1.35 2abyA17 LYS 49 HD2 -0.08 -0.01 -0.10 -0.04 1.69 1.46 2abyA17 LYS 49 HD3 -0.07 0.03 0.04 -0.04 1.68 1.65 2abyA17 LYS 49 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2abyA17 LYS 49 HE3 -0.05 0.01 -0.05 -0.04 2.99 2.86 2abyA17 TYR 50 H 0.05 0.68 0.41 -0.55 8.29 8.89 2abyA17 TYR 50 HA 0.12 0.10 1.04 -0.75 4.56 5.07 2abyA17 TYR 50 HB2 -0.00 -0.01 -0.00 -0.04 3.06 3.00 2abyA17 TYR 50 HB3 0.03 0.02 0.11 -0.04 2.98 3.10 2abyA17 TYR 50 HD2 0.00 -0.01 -0.07 -0.04 7.15 7.03 2abyA17 TYR 50 HE2 0.00 0.06 -0.09 -0.04 6.85 6.78 2abyA17 PHE 51 H 0.39 0.46 0.42 -0.55 8.34 9.06 2abyA17 PHE 51 HA 0.02 0.14 1.08 -0.75 4.62 5.10 2abyA17 PHE 51 HB2 -0.03 0.06 0.13 -0.04 3.15 3.27 2abyA17 PHE 51 HB3 -0.05 0.03 -0.03 -0.04 3.06 2.97 2abyA17 PHE 51 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.18 2abyA17 PHE 51 HE2 -0.02 0.03 -0.07 -0.04 7.38 7.28 2abyA17 PHE 51 HZ -0.01 0.04 -0.06 -0.04 7.32 7.24 2abyA17 ARG 52 H -0.00 0.66 0.45 -0.55 8.46 9.01 2abyA17 ARG 52 HA -0.05 0.13 1.12 -0.75 4.34 4.78 2abyA17 ARG 52 HB2 0.18 0.01 -0.00 -0.04 1.90 2.05 2abyA17 ARG 52 HB3 0.19 -0.03 -0.07 -0.04 1.80 1.85 2abyA17 ARG 52 HG2 0.18 -0.11 -0.08 -0.04 1.67 1.63 2abyA17 ARG 52 HG3 0.04 0.02 0.06 -0.04 1.67 1.74 2abyA17 ARG 52 HD2 0.04 0.11 -0.12 -0.04 3.22 3.21 2abyA17 ARG 52 HD3 0.09 -0.02 -0.27 -0.04 3.22 2.98 2abyA17 ILE 53 H -0.08 0.62 0.41 -0.55 8.25 8.65 2abyA17 ILE 53 HA -0.48 0.23 1.23 -0.75 4.18 4.40 2abyA17 ILE 53 HB 0.06 0.04 0.03 -0.04 1.89 1.99 2abyA17 ILE 53 HG12 0.34 -0.00 -0.03 -0.04 1.49 1.76 2abyA17 ILE 53 HG13 0.19 -0.16 0.34 -0.04 1.21 1.54 2abyA17 ILE 53 HG23 0.02 0.02 -0.27 -0.04 0.93 0.66 2abyA17 ILE 53 HD13 0.25 -0.00 -0.27 -0.04 0.88 0.81 2abyA17 LEU 54 H -0.16 0.79 0.40 -0.55 8.37 8.85 2abyA17 LEU 54 HA 0.26 0.11 1.12 -0.75 4.35 5.09 2abyA17 LEU 54 HB2 0.41 -0.07 -0.00 -0.04 1.64 1.94 2abyA17 LEU 54 HB3 0.22 0.05 0.13 -0.04 1.64 1.99 2abyA17 LEU 54 HG 0.14 -0.12 0.01 -0.04 1.64 1.64 2abyA17 LEU 54 HD13 -0.28 -0.01 -0.06 -0.04 0.93 0.54 2abyA17 LEU 54 HD23 0.23 0.04 -0.25 -0.04 0.89 0.87 2abyA17 PHE 55 H 0.33 0.55 0.37 -0.55 8.34 9.04 2abyA17 PHE 55 HA 0.20 0.17 1.15 -0.75 4.62 5.39 2abyA17 PHE 55 HB2 0.16 -0.05 -0.04 -0.04 3.15 3.17 2abyA17 PHE 55 HB3 0.07 0.11 0.15 -0.04 3.06 3.35 2abyA17 PHE 55 HD2 0.05 0.04 -0.13 -0.04 7.28 7.20 2abyA17 PHE 55 HE2 0.03 -0.05 -0.10 -0.04 7.38 7.22 2abyA17 PHE 55 HZ 0.02 -0.06 -0.07 -0.04 7.32 7.17 2abyA17 GLN 56 H 0.33 0.88 0.36 -0.55 8.47 9.50 2abyA17 GLN 56 HA -0.23 0.06 0.99 -0.75 4.36 4.42 2abyA17 GLN 56 HB2 0.14 -0.02 0.06 -0.04 2.15 2.29 2abyA17 GLN 56 HB3 0.20 -0.08 -0.14 -0.04 2.02 1.96 2abyA17 GLN 56 HG2 0.13 0.23 0.16 -0.04 2.40 2.88 2abyA17 GLN 56 HG3 0.08 0.19 -0.15 -0.04 2.39 2.47 2abyA17 GLN 56 HE21 0.05 0.02 -0.06 -0.04 6.97 6.95 2abyA17 GLN 56 HE22 -0.01 -0.05 -0.07 -0.04 7.69 7.52 2abyA17 SER 57 H -0.11 0.10 -0.03 -0.55 8.46 7.87 2abyA17 SER 57 HA 0.07 0.17 0.69 -0.75 4.49 4.67 2abyA17 SER 57 HB2 -0.05 0.03 -0.08 -0.04 3.95 3.81 2abyA17 SER 57 HB3 0.01 -0.13 0.19 -0.04 3.93 3.96 2abyA17 LYS 58 H 0.05 0.07 0.17 -0.55 8.42 8.16 2abyA17 LYS 58 HA 0.05 0.19 0.48 -0.75 4.32 4.30 2abyA17 LYS 58 HB2 0.05 -0.02 0.20 -0.04 1.87 2.06 2abyA17 LYS 58 HB3 0.04 -0.01 0.02 -0.04 1.79 1.80 2abyA17 LYS 58 HG2 0.06 0.09 0.06 -0.04 1.46 1.63 2abyA17 LYS 58 HG3 0.04 0.03 0.05 -0.04 1.46 1.53 2abyA17 LYS 58 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 2abyA17 LYS 58 HD3 0.04 0.02 0.02 -0.04 1.68 1.71 2abyA17 LYS 58 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.90 2abyA17 LYS 58 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2abyA17 LYS 59 H 0.03 -0.02 0.04 -0.55 8.42 7.92 2abyA17 LYS 59 HA 0.04 0.20 0.52 -0.75 4.32 4.33 2abyA17 LYS 59 HB2 0.04 -0.05 0.07 -0.04 1.87 1.90 2abyA17 LYS 59 HB3 0.06 0.03 0.06 -0.04 1.79 1.90 2abyA17 LYS 59 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.41 2abyA17 LYS 59 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 2abyA17 LYS 59 HD2 0.04 0.02 -0.00 -0.04 1.69 1.70 2abyA17 LYS 59 HD3 0.07 -0.02 0.01 -0.04 1.68 1.70 2abyA17 LYS 59 HE2 0.04 0.04 -0.00 -0.04 2.99 3.02 2abyA17 LYS 59 HE3 0.03 0.03 -0.03 -0.04 2.99 2.97 2abyA17 LEU 60 H 0.02 -0.18 -0.36 -0.55 8.37 7.31 2abyA17 LEU 60 HA 0.01 -0.01 0.00 -0.75 4.35 3.60 2abyA17 LEU 60 HB2 0.11 -0.02 0.09 -0.04 1.64 1.78 2abyA17 LEU 60 HB3 0.06 -0.11 -0.12 -0.04 1.64 1.42 2abyA17 LEU 60 HG 0.05 -0.04 -1.16 -0.04 1.64 0.45 2abyA17 LEU 60 HD13 0.08 0.03 -0.08 -0.04 0.93 0.92 2abyA17 LEU 60 HD23 0.07 0.00 -0.10 -0.04 0.89 0.82 2abyA17 SER 61 H 0.06 0.05 -0.30 -0.55 8.46 7.72 2abyA17 SER 61 HA 0.04 0.18 0.83 -0.75 4.49 4.78 2abyA17 SER 61 HB2 0.06 0.12 0.00 -0.04 3.95 4.09 2abyA17 SER 61 HB3 0.12 -0.01 0.01 -0.04 3.93 4.00 2abyA17 GLU 62 H 0.01 0.14 0.18 -0.55 8.60 8.38 2abyA17 GLU 62 HA -0.02 0.12 0.47 -0.75 4.29 4.10 2abyA17 GLU 62 HB2 -0.02 -0.05 0.12 -0.04 2.09 2.10 2abyA17 GLU 62 HB3 -0.03 -0.00 0.05 -0.04 1.99 1.97 2abyA17 GLU 62 HG2 -0.04 0.03 0.05 -0.04 2.34 2.33 2abyA17 GLU 62 HG3 -0.01 0.02 0.07 -0.04 2.34 2.39 2abyA17 LEU 63 H -0.03 -0.07 -0.26 -0.55 8.37 7.46 2abyA17 LEU 63 HA -0.11 0.03 0.28 -0.75 4.35 3.80 2abyA17 LEU 63 HB2 -0.22 0.01 -0.00 -0.04 1.64 1.38 2abyA17 LEU 63 HB3 -0.65 -0.06 0.08 -0.04 1.64 0.97 2abyA17 LEU 63 HG -0.15 -0.00 0.06 -0.04 1.64 1.51 2abyA17 LEU 63 HD13 -0.06 0.00 0.01 -0.04 0.93 0.84 2abyA17 LEU 63 HD23 -0.13 0.01 0.02 -0.04 0.89 0.75 2abyA17 HIS 64 H -0.29 0.07 0.12 -0.55 8.41 7.77 2abyA17 HIS 64 HA -0.00 -0.02 0.42 -0.75 4.63 4.28 2abyA17 HIS 64 HB2 -0.01 0.32 0.20 -0.04 3.26 3.74 2abyA17 HIS 64 HB3 -0.00 -0.11 0.12 -0.04 3.20 3.17 2abyA17 HIS 64 HD2 0.00 -0.01 0.02 -0.04 6.97 6.94 2abyA17 HIS 64 HE1 0.00 -0.00 -0.06 -0.04 7.75 7.65 2abyA17 PRO 65 HA 0.01 0.21 0.44 -0.51 4.44 4.60 2abyA17 PRO 65 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 2abyA17 PRO 65 HB3 -0.00 0.10 0.10 -0.04 2.02 2.17 2abyA17 PRO 65 HG2 0.01 -0.00 0.13 -0.04 2.03 2.12 2abyA17 PRO 65 HG3 -0.01 0.10 0.09 -0.04 2.03 2.18 2abyA17 PRO 65 HD2 0.02 0.07 0.27 -0.04 3.68 3.99 2abyA17 PRO 65 HD3 -0.03 0.12 0.17 -0.04 3.65 3.87 2abyA17 GLU 66 H 0.04 0.14 -0.04 -0.55 8.60 8.20 2abyA17 GLU 66 HA 0.02 0.13 0.48 -0.75 4.29 4.17 2abyA17 GLU 66 HB2 0.03 -0.03 0.12 -0.04 2.09 2.18 2abyA17 GLU 66 HB3 0.03 0.07 -0.05 -0.04 1.99 2.00 2abyA17 GLU 66 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 2abyA17 GLU 66 HG3 0.02 0.02 0.08 -0.04 2.34 2.41 2abyA17 GLU 67 H 0.06 0.07 -0.43 -0.55 8.60 7.76 2abyA17 GLU 67 HA 0.02 0.16 0.54 -0.75 4.29 4.26 2abyA17 GLU 67 HB2 0.06 0.23 0.08 -0.04 2.09 2.42 2abyA17 GLU 67 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 2abyA17 GLU 67 HG2 -0.01 0.25 0.05 -0.04 2.34 2.59 2abyA17 GLU 67 HG3 0.04 -0.14 0.02 -0.04 2.34 2.22 2abyA17 ARG 68 H 0.03 0.29 -0.31 -0.55 8.46 7.92 2abyA17 ARG 68 HA 0.00 0.04 0.34 -0.75 4.34 3.97 2abyA17 ARG 68 HB2 0.01 0.24 0.21 -0.04 1.90 2.32 2abyA17 ARG 68 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.71 2abyA17 ARG 68 HG2 -0.03 -0.05 0.05 -0.04 1.67 1.60 2abyA17 ARG 68 HG3 0.00 0.15 0.07 -0.04 1.67 1.86 2abyA17 ARG 68 HD2 -0.02 0.04 0.04 -0.04 3.22 3.23 2abyA17 ARG 68 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.20 2abyA17 LYS 69 H 0.02 0.30 -0.25 -0.55 8.42 7.94 2abyA17 LYS 69 HA 0.03 0.05 0.43 -0.75 4.32 4.08 2abyA17 LYS 69 HB2 0.02 -0.01 0.04 -0.04 1.87 1.87 2abyA17 LYS 69 HB3 0.02 0.02 0.09 -0.04 1.79 1.88 2abyA17 LYS 69 HG2 0.02 0.04 0.11 -0.04 1.46 1.59 2abyA17 LYS 69 HG3 0.02 0.05 -0.01 -0.04 1.46 1.47 2abyA17 LYS 69 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2abyA17 LYS 69 HD3 0.01 -0.02 0.07 -0.04 1.68 1.70 2abyA17 LYS 69 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 2abyA17 LYS 69 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2abyA17 LYS 70 H 0.02 0.23 -0.41 -0.55 8.42 7.71 2abyA17 LYS 70 HA 0.02 0.04 0.45 -0.75 4.32 4.08 2abyA17 LYS 70 HB2 0.02 0.08 0.19 -0.04 1.87 2.11 2abyA17 LYS 70 HB3 0.02 0.08 0.25 -0.04 1.79 2.11 2abyA17 LYS 70 HG2 0.02 0.06 -0.01 -0.04 1.46 1.48 2abyA17 LYS 70 HG3 0.02 -0.07 -0.04 -0.04 1.46 1.33 2abyA17 LYS 70 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 2abyA17 LYS 70 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 2abyA17 LYS 70 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 2abyA17 LYS 70 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2abyA17 VAL 71 H 0.04 0.80 0.01 -0.55 8.24 8.54 2abyA17 VAL 71 HA 0.09 0.04 0.37 -0.75 4.13 3.88 2abyA17 VAL 71 HB 0.05 -0.03 -0.09 -0.04 2.12 2.00 2abyA17 VAL 71 HG13 0.02 0.02 -0.22 -0.04 0.97 0.74 2abyA17 VAL 71 HG23 0.01 0.06 -0.03 -0.04 0.95 0.95 2abyA17 ARG 72 H 0.09 0.51 -0.27 -0.55 8.46 8.24 2abyA17 ARG 72 HA 0.46 0.04 0.40 -0.75 4.34 4.48 2abyA17 ARG 72 HB2 0.07 0.04 0.21 -0.04 1.90 2.18 2abyA17 ARG 72 HB3 0.12 -0.04 -0.01 -0.04 1.80 1.83 2abyA17 ARG 72 HG2 0.07 0.05 0.07 -0.04 1.67 1.81 2abyA17 ARG 72 HG3 0.05 -0.06 -0.05 -0.04 1.67 1.57 2abyA17 ARG 72 HD2 0.26 -0.04 0.03 -0.04 3.22 3.44 2abyA17 ARG 72 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 2abyA17 GLU 73 H 0.05 0.60 -0.09 -0.55 8.60 8.62 2abyA17 GLU 73 HA -0.08 0.02 0.48 -0.75 4.29 3.95 2abyA17 GLU 73 HB2 -0.03 -0.06 0.07 -0.04 2.09 2.03 2abyA17 GLU 73 HB3 -0.01 0.03 0.14 -0.04 1.99 2.11 2abyA17 GLU 73 HG2 0.02 0.19 0.29 -0.04 2.34 2.79 2abyA17 GLU 73 HG3 -0.00 -0.04 -0.12 -0.04 2.34 2.13 2abyA17 LYS 74 H 0.05 0.50 -0.28 -0.55 8.42 8.14 2abyA17 LYS 74 HA -0.01 0.01 0.42 -0.75 4.32 3.99 2abyA17 LYS 74 HB2 0.04 0.12 0.13 -0.04 1.87 2.12 2abyA17 LYS 74 HB3 0.10 -0.00 0.19 -0.04 1.79 2.04 2abyA17 LYS 74 HG2 0.06 0.02 -0.03 -0.04 1.46 1.46 2abyA17 LYS 74 HG3 0.06 -0.02 -0.24 -0.04 1.46 1.21 2abyA17 LYS 74 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 2abyA17 LYS 74 HD3 0.00 -0.05 0.08 -0.04 1.68 1.67 2abyA17 LYS 74 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2abyA17 LYS 74 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2abyA17 PHE 75 H 0.24 0.66 -0.09 -0.55 8.34 8.59 2abyA17 PHE 75 HA -0.03 0.04 0.44 -0.75 4.62 4.31 2abyA17 PHE 75 HB2 0.05 -0.06 0.03 -0.04 3.15 3.12 2abyA17 PHE 75 HB3 0.06 0.17 0.12 -0.04 3.06 3.37 2abyA17 PHE 75 HD2 -0.04 0.05 0.02 -0.04 7.28 7.27 2abyA17 PHE 75 HE2 -0.02 -0.05 -0.01 -0.04 7.38 7.26 2abyA17 PHE 75 HZ 0.01 0.02 0.01 -0.04 7.32 7.33 2abyA17 ASP 76 H -0.59 0.45 -0.28 -0.55 8.40 7.43 2abyA17 ASP 76 HA -1.00 0.02 0.43 -0.75 4.63 3.33 2abyA17 ASP 76 HB2 -0.67 0.05 0.13 -0.04 2.71 2.18 2abyA17 ASP 76 HB3 -0.32 -0.01 0.23 -0.04 2.70 2.56 2abyA17 GLU 77 H -0.20 0.74 -0.08 -0.55 8.60 8.51 2abyA17 GLU 77 HA -0.13 0.02 0.44 -0.75 4.29 3.86 2abyA17 GLU 77 HB2 -0.08 0.14 0.19 -0.04 2.09 2.30 2abyA17 GLU 77 HB3 -0.07 -0.07 -0.01 -0.04 1.99 1.80 2abyA17 GLU 77 HG2 -0.07 -0.06 0.02 -0.04 2.34 2.19 2abyA17 GLU 77 HG3 -0.09 0.03 0.11 -0.04 2.34 2.35 2abyA17 ASN 78 H -0.11 0.57 -0.10 -0.55 8.53 8.35 2abyA17 ASN 78 HA -0.08 -0.02 0.37 -0.75 4.76 4.28 2abyA17 ASN 78 HB2 -0.04 0.05 0.15 -0.04 2.88 2.99 2abyA17 ASN 78 HB3 -0.05 0.04 0.11 -0.04 2.79 2.84 2abyA17 ASN 78 HD21 -0.04 0.00 -0.05 -0.04 7.03 6.90 2abyA17 ASN 78 HD22 -0.07 -0.04 -0.03 -0.04 7.74 7.56 2abyA17 SER 79 H -0.20 0.38 -0.53 -0.55 8.46 7.56 2abyA17 SER 79 HA -0.21 0.02 0.51 -0.75 4.49 4.06 2abyA17 SER 79 HB2 -0.51 -0.13 0.04 -0.04 3.95 3.30 2abyA17 SER 79 HB3 -0.26 0.08 0.11 -0.04 3.93 3.82 2abyA17 ARG 80 H -0.19 0.43 -0.15 -0.55 8.46 8.00 2abyA17 ARG 80 HA -0.13 0.03 0.55 -0.75 4.34 4.03 2abyA17 ARG 80 HB2 -0.09 -0.11 0.12 -0.04 1.90 1.78 2abyA17 ARG 80 HB3 -0.14 0.12 0.15 -0.04 1.80 1.89 2abyA17 ARG 80 HG2 -0.10 -0.07 -0.01 -0.04 1.67 1.45 2abyA17 ARG 80 HG3 -0.10 0.31 -0.06 -0.04 1.67 1.77 2abyA17 ARG 80 HD2 -0.06 -0.07 -0.31 -0.04 3.22 2.74 2abyA17 ARG 80 HD3 -0.06 -0.04 -0.02 -0.04 3.22 3.06 2abyA17 MET 81 H -0.12 0.18 -0.64 -0.55 8.47 7.35 2abyA17 MET 81 HA -0.07 -0.10 0.32 -0.75 4.52 3.92 2abyA17 MET 81 HB2 -0.09 0.32 0.04 -0.04 2.15 2.38 2abyA17 MET 81 HB3 -0.06 -0.11 -0.09 -0.04 2.03 1.74 2abyA17 MET 81 HG2 -0.07 0.19 -0.01 -0.04 2.63 2.69 2abyA17 MET 81 HG3 -0.05 -0.02 0.03 -0.04 2.56 2.47 2abyA17 MET 81 HE3 -0.05 -0.01 -0.08 -0.04 2.10 1.92 2abyA17 GLN 82 H -0.04 0.05 0.17 -0.55 8.47 8.11 2abyA17 GLN 82 HA -0.03 0.15 0.46 -0.75 4.36 4.19 2abyA17 GLN 82 HB2 0.01 -0.15 0.13 -0.04 2.15 2.10 2abyA17 GLN 82 HB3 0.02 -0.05 0.15 -0.04 2.02 2.11 2abyA17 GLN 82 HG2 -0.01 0.10 0.11 -0.04 2.40 2.57 2abyA17 GLN 82 HG3 -0.02 0.02 0.15 -0.04 2.39 2.50 2abyA17 GLN 82 HE21 -0.01 0.03 0.04 -0.04 6.97 6.99 2abyA17 GLN 82 HE22 -0.00 0.02 0.03 -0.04 7.69 7.69 2abyA17 TYR 83 H 0.09 0.20 0.22 -0.55 8.29 8.25 2abyA17 TYR 83 HA -0.01 0.15 0.41 -0.75 4.56 4.36 2abyA17 TYR 83 HB2 -0.01 0.01 0.20 -0.04 3.06 3.22 2abyA17 TYR 83 HB3 -0.01 0.02 -0.02 -0.04 2.98 2.93 2abyA17 TYR 83 HD2 -0.01 -0.05 0.08 -0.04 7.15 7.13 2abyA17 TYR 83 HE2 -0.02 -0.02 0.02 -0.04 6.85 6.79 2abyA17 SER 84 H 0.10 0.08 -0.21 -0.55 8.46 7.89 2abyA17 SER 84 HA 0.06 0.11 0.38 -0.75 4.49 4.29 2abyA17 SER 84 HB2 0.03 -0.01 0.03 -0.04 3.95 3.96 2abyA17 SER 84 HB3 0.03 0.08 0.03 -0.04 3.93 4.02 2abyA17 GLU 85 H 0.03 0.09 -0.22 -0.55 8.60 7.96 2abyA17 GLU 85 HA 0.03 0.08 0.44 -0.75 4.29 4.08 2abyA17 GLU 85 HB2 0.01 -0.07 0.09 -0.04 2.09 2.07 2abyA17 GLU 85 HB3 -0.00 0.11 -0.04 -0.04 1.99 2.02 2abyA17 GLU 85 HG2 -0.01 0.02 -0.00 -0.04 2.34 2.31 2abyA17 GLU 85 HG3 0.00 0.02 0.00 -0.04 2.34 2.32 2abyA17 LEU 86 H 0.04 0.52 -0.30 -0.55 8.37 8.09 2abyA17 LEU 86 HA 0.02 0.09 0.38 -0.75 4.35 4.08 2abyA17 LEU 86 HB2 -0.03 0.27 -0.05 -0.04 1.64 1.79 2abyA17 LEU 86 HB3 0.07 -0.04 -0.01 -0.04 1.64 1.61 2abyA17 LEU 86 HG -0.05 -0.01 -0.02 -0.04 1.64 1.52 2abyA17 LEU 86 HD13 -0.17 0.09 -0.09 -0.04 0.93 0.72 2abyA17 LEU 86 HD23 -0.06 -0.04 -0.14 -0.04 0.89 0.61 2abyA17 MET 87 H 0.14 0.78 -0.01 -0.55 8.47 8.84 2abyA17 MET 87 HA 0.20 0.05 0.41 -0.75 4.52 4.44 2abyA17 MET 87 HB2 0.11 0.26 0.17 -0.04 2.15 2.65 2abyA17 MET 87 HB3 0.05 -0.01 -0.03 -0.04 2.03 1.99 2abyA17 MET 87 HG2 -0.02 -0.01 0.01 -0.04 2.63 2.57 2abyA17 MET 87 HG3 0.08 -0.01 0.04 -0.04 2.56 2.63 2abyA17 MET 87 HE3 0.10 0.00 -0.09 -0.04 2.10 2.07 2abyA17 THR 88 H 0.08 0.32 -0.54 -0.55 8.28 7.59 2abyA17 THR 88 HA 0.08 0.06 0.56 -0.75 4.39 4.33 2abyA17 THR 88 HB 0.04 0.07 0.18 -0.04 4.32 4.57 2abyA17 THR 88 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 2abyA17 LYS 89 H 0.07 0.55 -0.17 -0.55 8.42 8.31 2abyA17 LYS 89 HA 0.02 0.00 0.55 -0.75 4.32 4.14 2abyA17 LYS 89 HB2 0.03 0.29 0.21 -0.04 1.87 2.36 2abyA17 LYS 89 HB3 0.03 0.02 -0.00 -0.04 1.79 1.80 2abyA17 LYS 89 HG2 -0.01 0.00 0.03 -0.04 1.46 1.44 2abyA17 LYS 89 HG3 -0.00 -0.03 0.11 -0.04 1.46 1.49 2abyA17 LYS 89 HD2 0.00 0.09 0.03 -0.04 1.69 1.77 2abyA17 LYS 89 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 2abyA17 LYS 89 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2abyA17 LYS 89 HE3 0.01 -0.04 -0.11 -0.04 2.99 2.80 2abyA17 TYR 90 H 0.17 0.08 -0.66 -0.55 8.29 7.33 2abyA17 TYR 90 HA 0.00 0.22 0.79 -0.75 4.56 4.81 2abyA17 TYR 90 HB2 0.01 0.01 -0.03 -0.04 3.06 3.01 2abyA17 TYR 90 HB3 0.05 0.04 0.07 -0.04 2.98 3.10 2abyA17 TYR 90 HD2 0.04 0.02 -0.06 -0.04 7.15 7.11 2abyA17 TYR 90 HE2 0.05 -0.02 -0.09 -0.04 6.85 6.75 2abyA17 HIS 91 H 0.14 0.33 -0.00 -0.55 8.41 8.33 2abyA17 HIS 91 HA -0.31 0.17 0.74 -0.75 4.63 4.47 2abyA17 HIS 91 HB2 0.01 0.07 0.16 -0.04 3.26 3.46 2abyA17 HIS 91 HB3 -0.02 -0.03 0.05 -0.04 3.20 3.15 2abyA17 HIS 91 HD2 -0.14 0.01 0.00 -0.04 6.97 6.80 2abyA17 HIS 91 HE1 -0.03 -0.02 0.00 -0.04 7.75 7.66 2abyA17 ASP 92 H 0.03 0.24 0.01 -0.55 8.40 8.13 2abyA17 ASP 92 HA -0.07 0.18 0.84 -0.75 4.63 4.82 2abyA17 ASP 92 HB2 0.03 -0.08 0.24 -0.04 2.71 2.86 2abyA17 ASP 92 HB3 -0.00 0.01 0.10 -0.04 2.70 2.76 2abyA17 LEU 93 H -0.01 0.33 0.06 -0.55 8.37 8.20 2abyA17 LEU 93 HA -0.03 0.04 0.34 -0.75 4.35 3.95 2abyA17 LEU 93 HB2 -0.00 -0.12 0.22 -0.04 1.64 1.69 2abyA17 LEU 93 HB3 -0.02 0.17 -0.05 -0.04 1.64 1.69 2abyA17 LEU 93 HG -0.02 0.02 0.05 -0.04 1.64 1.65 2abyA17 LEU 93 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.86 2abyA17 LEU 93 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2abyA17 LYS 94 H -0.10 0.01 -1.09 -0.55 8.42 6.68 2abyA17 LYS 94 HA -0.08 0.05 0.21 -0.75 4.32 3.75 2abyA17 LYS 94 HB2 -0.17 -0.02 -0.02 -0.04 1.87 1.61 2abyA17 LYS 94 HB3 -0.24 0.19 -0.04 -0.04 1.79 1.66 2abyA17 LYS 94 HG2 -0.35 0.05 -0.03 -0.04 1.46 1.09 2abyA17 LYS 94 HG3 -0.19 -0.15 -0.75 -0.04 1.46 0.33 2abyA17 LYS 94 HD2 -0.22 -0.07 -0.11 -0.04 1.69 1.25 2abyA17 LYS 94 HD3 -0.40 -0.00 0.01 -0.04 1.68 1.25 2abyA17 LYS 94 HE2 -0.15 0.01 -0.22 -0.04 2.99 2.59 2abyA17 LYS 94 HE3 -0.13 -0.02 -0.51 -0.04 2.99 2.28 2abyA17 LYS 95 H -0.08 0.46 -0.63 -0.55 8.42 7.62 2abyA17 LYS 95 HA -0.07 0.03 0.37 -0.75 4.32 3.89 2abyA17 LYS 95 HB2 -0.07 0.01 0.12 -0.04 1.87 1.89 2abyA17 LYS 95 HB3 -0.05 0.02 0.06 -0.04 1.79 1.78 2abyA17 LYS 95 HG2 -0.03 -0.06 -0.02 -0.04 1.46 1.31 2abyA17 LYS 95 HG3 -0.03 0.01 -0.24 -0.04 1.46 1.16 2abyA17 LYS 95 HD2 -0.03 -0.05 0.03 -0.04 1.69 1.60 2abyA17 LYS 95 HD3 -0.05 0.05 0.15 -0.04 1.68 1.79 2abyA17 LYS 95 HE2 -0.06 -0.01 0.03 -0.04 2.99 2.92 2abyA17 LYS 95 HE3 -0.06 0.03 0.04 -0.04 2.99 2.97 2abyA17 GLN 96 H -0.05 0.34 -0.33 -0.55 8.47 7.89 2abyA17 GLN 96 HA -0.02 0.18 0.84 -0.75 4.36 4.61 2abyA17 GLN 96 HB2 -0.03 0.02 0.06 -0.04 2.15 2.16 2abyA17 GLN 96 HB3 -0.01 -0.03 0.16 -0.04 2.02 2.09 2abyA17 GLN 96 HG2 -0.02 0.09 -0.26 -0.04 2.40 2.17 2abyA17 GLN 96 HG3 -0.03 -0.04 -0.17 -0.04 2.39 2.11 2abyA17 GLN 96 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.90 2abyA17 GLN 96 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 2abyA17 GLY 97 H -0.04 0.37 -0.31 -0.55 8.43 7.90 2abyA17 GLY 97 HA2 -0.04 0.14 0.77 -0.51 4.01 4.38 2abyA17 GLY 97 HA3 -0.06 0.02 0.23 -0.51 4.01 3.70 2abyA17 LYS 98 H -0.03 0.22 0.19 -0.55 8.42 8.24 2abyA17 LYS 98 HA -0.01 0.21 0.93 -0.75 4.32 4.69 2abyA17 LYS 98 HB2 0.04 -0.01 -0.05 -0.04 1.87 1.81 2abyA17 LYS 98 HB3 0.02 -0.01 0.06 -0.04 1.79 1.82 2abyA17 LYS 98 HG2 0.03 -0.01 -0.10 -0.04 1.46 1.34 2abyA17 LYS 98 HG3 0.01 0.07 -0.60 -0.04 1.46 0.90 2abyA17 LYS 98 HD2 0.03 -0.00 0.09 -0.04 1.69 1.76 2abyA17 LYS 98 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.69 2abyA17 LYS 98 HE2 0.03 0.01 -0.17 -0.04 2.99 2.82 2abyA17 LYS 98 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 2abyA17 ILE 99 H 0.03 0.25 0.17 -0.55 8.25 8.14 2abyA17 ILE 99 HA 0.05 0.15 0.78 -0.75 4.18 4.40 2abyA17 ILE 99 HB 0.09 0.09 -0.12 -0.04 1.89 1.91 2abyA17 ILE 99 HG12 0.11 -0.02 -0.39 -0.04 1.49 1.15 2abyA17 ILE 99 HG13 0.07 -0.05 0.10 -0.04 1.21 1.29 2abyA17 ILE 99 HG23 0.15 -0.00 -0.06 -0.04 0.93 0.98 2abyA17 ILE 99 HD13 0.19 0.05 -0.03 -0.04 0.88 1.05 2abyA17 LYS 100 H 0.07 0.21 0.14 -0.55 8.42 8.29 2abyA17 LYS 100 HA 0.06 0.19 0.95 -0.75 4.32 4.77 2abyA17 LYS 100 HB2 0.08 -0.00 0.03 -0.04 1.87 1.93 2abyA17 LYS 100 HB3 0.06 0.01 -0.03 -0.04 1.79 1.78 2abyA17 LYS 100 HG2 0.05 0.09 -0.29 -0.04 1.46 1.27 2abyA17 LYS 100 HG3 0.06 0.01 -0.17 -0.04 1.46 1.33 2abyA17 LYS 100 HD2 0.05 0.03 -0.07 -0.04 1.69 1.66 2abyA17 LYS 100 HD3 0.06 -0.01 -0.05 -0.04 1.68 1.63 2abyA17 LYS 100 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 2abyA17 LYS 100 HE3 0.04 0.02 -0.04 -0.04 2.99 2.96 2abyA17 ASP 101 H 0.06 0.20 0.05 -0.55 8.40 8.16 2abyA17 ASP 101 HA 0.07 0.16 0.87 -0.75 4.63 4.98 2abyA17 ASP 101 HB2 0.06 0.01 -0.02 -0.04 2.71 2.72 2abyA17 ASP 101 HB3 0.05 -0.01 0.17 -0.04 2.70 2.88 2abyA17 ARG 102 H 0.07 0.19 -0.04 -0.55 8.46 8.13 2abyA17 ARG 102 HA 0.03 0.10 0.46 -0.75 4.34 4.17 2abyA17 ARG 102 HB2 0.01 0.06 0.08 -0.04 1.90 2.01 2abyA17 ARG 102 HB3 0.04 -0.03 0.04 -0.04 1.80 1.81 2abyA17 ARG 102 HG2 -0.00 0.08 -0.41 -0.04 1.67 1.29 2abyA17 ARG 102 HG3 -0.05 -0.01 -0.03 -0.04 1.67 1.54 2abyA17 ARG 102 HD2 -0.04 -0.05 -0.02 -0.04 3.22 3.07 2abyA17 ARG 102 HD3 0.09 0.06 0.04 -0.04 3.22 3.37 2abyA17 PRO 103 HA 0.03 0.02 0.45 -0.51 4.44 4.43 2abyA17 PRO 103 HB2 0.02 0.08 -0.03 -0.04 2.28 2.31 2abyA17 PRO 103 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 2abyA17 PRO 103 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 2abyA17 PRO 103 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 2abyA17 PRO 103 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 2abyA17 PRO 103 HD3 0.02 0.16 0.21 -0.04 3.65 4.00 2abyA17 VAL 104 H 0.04 0.06 0.17 -0.55 8.24 7.96 2abyA17 VAL 104 HA 0.03 0.28 0.57 -0.75 4.13 4.25 2abyA17 VAL 104 HB 0.10 -0.00 0.06 -0.04 2.12 2.23 2abyA17 VAL 104 HG13 0.04 -0.02 -0.02 -0.04 0.97 0.93 2abyA17 VAL 104 HG23 0.02 0.01 -0.24 -0.04 0.95 0.71 2abyA17 LYS 105 H 0.06 0.48 0.47 -0.55 8.42 8.88 2abyA17 LYS 105 HA 0.01 0.11 0.70 -0.75 4.32 4.39 2abyA17 LYS 105 HB2 0.15 -0.03 0.10 -0.04 1.87 2.04 2abyA17 LYS 105 HB3 0.02 0.07 -0.02 -0.04 1.79 1.81 2abyA17 LYS 105 HG2 0.03 0.11 0.01 -0.04 1.46 1.56 2abyA17 LYS 105 HG3 0.03 -0.02 0.00 -0.04 1.46 1.43 2abyA17 LYS 105 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2abyA17 LYS 105 HD3 -0.00 -0.04 0.08 -0.04 1.68 1.68 2abyA17 LYS 105 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2abyA17 LYS 105 HE3 0.01 0.10 -0.13 -0.04 2.99 2.93 2abyA17 GLU 106 H -0.04 0.13 0.20 -0.55 8.60 8.33 2abyA17 GLU 106 HA -0.12 0.16 0.64 -0.75 4.29 4.22 2abyA17 GLU 106 HB2 -0.25 0.05 0.03 -0.04 2.09 1.88 2abyA17 GLU 106 HB3 -0.08 0.01 0.12 -0.04 1.99 1.99 2abyA17 GLU 106 HG2 -0.11 -0.04 0.12 -0.04 2.34 2.27 2abyA17 GLU 106 HG3 -0.03 0.01 -0.02 -0.04 2.34 2.26 2abyA17 VAL 107 H -0.20 0.55 0.41 -0.55 8.24 8.46 2abyA17 VAL 107 HA -0.28 0.13 0.87 -0.75 4.13 4.09 2abyA17 VAL 107 HB -0.06 0.01 -0.16 -0.04 2.12 1.88 2abyA17 VAL 107 HG13 -0.06 -0.03 -0.16 -0.04 0.97 0.68 2abyA17 VAL 107 HG23 -0.13 -0.00 -0.26 -0.04 0.95 0.51 2abyA17 HIS 108 H -0.14 0.14 0.11 -0.55 8.41 7.97 2abyA17 HIS 108 HA -0.06 0.22 0.91 -0.75 4.63 4.94 2abyA17 HIS 108 HB2 -0.08 0.02 -0.05 -0.04 3.26 3.12 2abyA17 HIS 108 HB3 -0.07 -0.04 0.12 -0.04 3.20 3.18 2abyA17 HIS 108 HD2 -0.06 0.02 -0.09 -0.04 6.97 6.79 2abyA17 HIS 108 HE1 -0.04 -0.00 -0.06 -0.04 7.75 7.61 2abyA17 GLU 109 H 0.05 0.14 0.13 -0.55 8.60 8.37 2abyA17 GLU 109 HA -0.04 0.07 0.59 -0.75 4.29 4.16 2abyA17 GLU 109 HB2 -0.05 0.01 0.16 -0.04 2.09 2.17 2abyA17 GLU 109 HB3 -0.07 0.04 0.04 -0.04 1.99 1.96 2abyA17 GLU 109 HG2 -0.06 0.00 -0.02 -0.04 2.34 2.22 2abyA17 GLU 109 HG3 -0.06 0.01 0.11 -0.04 2.34 2.36 2abyA17 GLU 110 H -0.19 0.28 0.26 -0.55 8.60 8.41 2abyA17 GLU 110 HA -0.38 0.08 0.29 -0.75 4.29 3.52 2abyA17 GLU 110 HB2 -0.08 0.03 -0.67 -0.04 2.09 1.33 2abyA17 GLU 110 HB3 -0.09 -0.06 -0.09 -0.04 1.99 1.71 2abyA17 GLU 110 HG2 -0.05 -0.02 0.15 -0.04 2.34 2.37 2abyA17 GLU 110 HG3 -0.05 0.10 0.11 -0.04 2.34 2.46 2abyA17 TYR 111 H -0.03 0.21 0.02 -0.55 8.29 7.95 2abyA17 TYR 111 HA -0.06 0.14 0.91 -0.75 4.56 4.79 2abyA17 TYR 111 HB2 -0.05 0.02 0.19 -0.04 3.06 3.17 2abyA17 TYR 111 HB3 -0.07 0.09 0.04 -0.04 2.98 3.00 2abyA17 TYR 111 HD2 -0.09 0.02 -0.03 -0.04 7.15 7.01 2abyA17 TYR 111 HE2 -0.08 0.01 -0.06 -0.04 6.85 6.68 2abyA17 ASP 112 H -0.05 0.01 -0.06 -0.55 8.40 7.76 2abyA17 ASP 112 HA -0.06 0.26 0.93 -0.75 4.63 5.01 2abyA17 ASP 112 HB2 -0.08 -0.04 -0.15 -0.04 2.71 2.40 2abyA17 ASP 112 HB3 -0.16 -0.08 0.00 -0.04 2.70 2.43 2abyA17 LEU 113 H -0.12 -0.05 0.06 -0.55 8.37 7.73 2abyA17 LEU 113 HA -0.26 0.15 0.30 -0.75 4.35 3.78 2abyA17 LEU 113 HB2 0.06 -0.10 0.01 -0.04 1.64 1.57 2abyA17 LEU 113 HB3 0.06 -0.05 0.12 -0.04 1.64 1.73 2abyA17 LEU 113 HG -0.15 -0.02 0.05 -0.04 1.64 1.48 2abyA17 LEU 113 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 2abyA17 LEU 113 HD23 -0.54 0.02 -0.07 -0.04 0.89 0.26 2abyA17 TRP 114 H 0.03 0.08 0.09 -0.55 7.97 7.62 2abyA17 TRP 114 HA 0.02 0.22 0.34 -0.75 4.62 4.44 2abyA17 TRP 114 HB2 0.07 -0.16 0.07 -0.04 3.23 3.16 2abyA17 TRP 114 HB3 0.02 0.05 -0.02 -0.04 3.23 3.24 2abyA17 TRP 114 HD1 0.05 -0.07 -0.05 -0.04 7.22 7.11 2abyA17 TRP 114 HE1 -0.01 0.05 -0.16 -0.04 10.20 10.04 2abyA17 TRP 114 HE3 -0.00 0.04 0.01 -0.04 7.59 7.60 2abyA17 TRP 114 HZ2 -0.03 -0.02 -0.05 -0.04 7.44 7.30 2abyA17 TRP 114 HZ3 -0.01 0.03 -0.03 -0.04 7.13 7.08 2abyA17 TRP 114 HH2 -0.02 0.05 -0.03 -0.04 7.19 7.16 2abyA17 GLU 115 H 0.21 -0.09 -0.44 -0.55 8.60 7.74 2abyA17 GLU 115 HA 0.16 -0.08 0.20 -0.75 4.29 3.82 2abyA17 GLU 115 HB2 -0.16 0.02 0.07 -0.04 2.09 1.98 2abyA17 GLU 115 HB3 0.01 -0.07 -0.10 -0.04 1.99 1.80 2abyA17 GLU 115 HG2 0.09 0.23 -0.77 -0.04 2.34 1.84 2abyA17 GLU 115 HG3 0.05 0.16 -0.04 -0.04 2.34 2.46 2abyA17 ASP 116 H 0.24 -0.22 -0.22 -0.55 8.40 7.66 2abyA17 ASP 116 HA 0.10 0.08 0.35 -0.75 4.63 4.41 2abyA17 ASP 116 HB2 0.03 0.14 0.22 -0.04 2.71 3.06 2abyA17 ASP 116 HB3 0.09 0.11 -0.36 -0.04 2.70 2.51 2abyA17 PRO 117 HA -0.08 0.23 0.48 -0.51 4.44 4.56 2abyA17 PRO 117 HB2 -0.01 0.19 -0.00 -0.04 2.28 2.42 2abyA17 PRO 117 HB3 -0.12 0.11 0.12 -0.04 2.02 2.09 2abyA17 PRO 117 HG2 0.23 -0.20 0.07 -0.04 2.03 2.09 2abyA17 PRO 117 HG3 -0.08 0.14 0.03 -0.04 2.03 2.08 2abyA17 PRO 117 HD2 0.25 -0.15 -0.19 -0.04 3.68 3.55 2abyA17 PRO 117 HD3 0.04 0.32 -0.01 -0.04 3.65 3.97 2abyA17 ILE 118 H 0.19 0.07 -0.09 -0.55 8.25 7.87 2abyA17 ILE 118 HA 0.07 0.03 0.22 -0.75 4.18 3.75 2abyA17 ILE 118 HB 0.11 0.05 -0.07 -0.04 1.89 1.93 2abyA17 ILE 118 HG12 0.24 0.14 -0.58 -0.04 1.49 1.25 2abyA17 ILE 118 HG13 0.25 0.03 -0.14 -0.04 1.21 1.31 2abyA17 ILE 118 HG23 0.20 -0.01 -0.12 -0.04 0.93 0.96 2abyA17 ILE 118 HD13 0.31 -0.09 -0.07 -0.04 0.88 0.99 2abyA17 TRP 119 H 0.32 -0.13 -0.72 -0.55 7.97 6.89 2abyA17 TRP 119 HA 0.01 0.08 0.29 -0.75 4.62 4.25 2abyA17 TRP 119 HB2 0.06 -0.22 -0.14 -0.04 3.23 2.90 2abyA17 TRP 119 HB3 0.04 0.19 -0.11 -0.04 3.23 3.31 2abyA17 TRP 119 HD1 0.03 0.04 -0.19 -0.04 7.22 7.06 2abyA17 TRP 119 HE1 0.02 0.01 -0.06 -0.04 10.20 10.12 2abyA17 TRP 119 HE3 0.04 -0.12 -0.10 -0.04 7.59 7.37 2abyA17 TRP 119 HZ2 0.03 0.01 -0.04 -0.04 7.44 7.40 2abyA17 TRP 119 HZ3 0.03 -0.02 -0.05 -0.04 7.13 7.06 2abyA17 TRP 119 HH2 0.07 -0.01 -0.03 -0.04 7.19 7.17 2abyA17 GLN 120 H 0.21 0.19 -0.38 -0.55 8.47 7.95 2abyA17 GLN 120 HA 0.06 0.16 0.76 -0.75 4.36 4.58 2abyA17 GLN 120 HB2 0.25 -0.00 0.03 -0.04 2.15 2.39 2abyA17 GLN 120 HB3 0.31 -0.00 0.18 -0.04 2.02 2.47 2abyA17 GLN 120 HG2 0.30 -0.00 -0.14 -0.04 2.40 2.52 2abyA17 GLN 120 HG3 0.14 -0.01 0.01 -0.04 2.39 2.49 2abyA17 GLN 120 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.95 2abyA17 GLN 120 HE22 0.09 -0.01 -0.01 -0.04 7.69 7.71 2abyA17 TYR 121 H 0.07 0.32 0.12 -0.55 8.29 8.26 2abyA17 TYR 121 HA 0.03 0.04 0.62 -0.75 4.56 4.50 2abyA17 TYR 121 HB2 0.06 -0.03 0.03 -0.04 3.06 3.08 2abyA17 TYR 121 HB3 0.03 0.06 -0.22 -0.04 2.98 2.82 2abyA17 TYR 121 HD2 0.07 -0.06 -0.08 -0.04 7.15 7.04 2abyA17 TYR 121 HE2 0.06 -0.01 0.00 -0.04 6.85 6.86 2abyA17 ILE 122 H 0.12 0.10 0.05 -0.55 8.25 7.97 2abyA17 ILE 122 HA 0.22 -0.22 0.30 -0.75 4.18 3.73 2abyA17 ILE 122 HB 0.03 0.18 -0.06 -0.04 1.89 2.00 2abyA17 ILE 122 HG12 0.46 0.02 0.05 -0.04 1.49 1.98 2abyA17 ILE 122 HG13 0.31 -0.08 -0.02 -0.04 1.21 1.38 2abyA17 ILE 122 HG23 0.44 -0.01 0.19 -0.04 0.93 1.50 2abyA17 ILE 122 HD13 0.31 0.02 -0.06 -0.04 0.88 1.10