============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 33 0.840 12.359 -2.546 1.843 -99.200 -91.000 PHE 40 1.000 21.485 2.019 -2.054 -99.200 -91.000 TRP 51 1.040 3.637 -12.344 -8.628 -99.200 -91.000 TRP6 51 1.020 4.656 -10.369 -7.817 -99.200 -91.000 PHE 61 1.000 -9.991 -4.702 -8.155 -99.200 -91.000 PHE 66 1.000 0.034 -4.588 -6.609 -99.200 -91.000 HIS 71 0.900 1.246 4.785 -13.226 -99.200 -91.000 TRP 72 1.040 0.746 8.096 -3.553 -99.200 -91.000 TRP6 72 1.020 -1.013 9.676 -3.498 -99.200 -91.000 TYR 73 0.840 4.019 3.519 -2.670 -99.200 -91.000 TYR 80 0.840 10.357 13.907 -0.342 -99.200 -91.000 TRP 81 1.040 16.254 11.281 -3.806 -99.200 -91.000 TRP6 81 1.020 14.597 10.399 -2.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hgwA1 LYS 2 HA -0.00 -0.10 0.18 -0.75 4.32 3.65 3hgwA1 LYS 2 HB2 -0.00 -0.06 -0.03 -0.04 1.87 1.75 3hgwA1 LYS 2 HB3 -0.00 0.06 -0.29 -0.04 1.79 1.52 3hgwA1 LYS 2 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.41 3hgwA1 LYS 2 HG3 -0.00 -0.02 0.00 -0.04 1.46 1.40 3hgwA1 LYS 2 HD2 -0.00 -0.14 -0.02 -0.04 1.69 1.49 3hgwA1 LYS 2 HD3 -0.00 0.31 -0.11 -0.04 1.68 1.84 3hgwA1 LYS 2 HE2 -0.00 0.04 0.02 -0.04 2.99 3.01 3hgwA1 LYS 2 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 3hgwA1 THR 3 H -0.00 0.05 0.06 -0.55 8.28 7.85 3hgwA1 THR 3 HA -0.00 0.19 0.58 -0.75 4.39 4.40 3hgwA1 THR 3 HB -0.00 0.01 0.12 -0.04 4.32 4.41 3hgwA1 THR 3 HG23 -0.00 0.03 0.06 -0.04 1.22 1.26 3hgwA1 PRO 4 HA 0.00 0.08 0.38 -0.51 4.44 4.39 3hgwA1 PRO 4 HB2 0.00 0.02 0.03 -0.04 2.28 2.29 3hgwA1 PRO 4 HB3 0.00 0.05 0.09 -0.04 2.02 2.11 3hgwA1 PRO 4 HG2 0.00 0.07 0.09 -0.04 2.03 2.16 3hgwA1 PRO 4 HG3 0.00 0.07 0.10 -0.04 2.03 2.17 3hgwA1 PRO 4 HD2 0.00 0.07 0.21 -0.04 3.68 3.93 3hgwA1 PRO 4 HD3 0.00 0.20 0.24 -0.04 3.65 4.04 3hgwA1 GLU 5 H -0.00 0.08 -0.23 -0.55 8.60 7.91 3hgwA1 GLU 5 HA -0.00 0.11 0.43 -0.75 4.29 4.08 3hgwA1 GLU 5 HB2 -0.00 -0.03 -0.03 -0.04 2.09 1.99 3hgwA1 GLU 5 HB3 -0.00 0.04 0.01 -0.04 1.99 2.00 3hgwA1 GLU 5 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 3hgwA1 GLU 5 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 3hgwA1 ASP 6 H -0.00 0.20 -0.39 -0.55 8.40 7.66 3hgwA1 ASP 6 HA -0.00 0.16 0.59 -0.75 4.63 4.62 3hgwA1 ASP 6 HB2 -0.00 -0.02 0.04 -0.04 2.71 2.68 3hgwA1 ASP 6 HB3 -0.00 -0.01 0.09 -0.04 2.70 2.74 3hgwA1 CYS 7 H -0.00 0.25 -0.36 -0.55 8.50 7.84 3hgwA1 CYS 7 HA -0.00 -0.03 0.57 -0.75 4.58 4.36 3hgwA1 CYS 7 HB2 -0.00 0.23 0.10 -0.04 2.97 3.26 3hgwA1 CYS 7 HB3 -0.00 -0.14 -0.00 -0.04 2.97 2.79 3hgwA1 THR 8 H -0.00 0.04 0.21 -0.55 8.28 7.98 3hgwA1 THR 8 HA -0.00 0.27 0.73 -0.75 4.39 4.64 3hgwA1 THR 8 HB -0.00 -0.01 0.16 -0.04 4.32 4.43 3hgwA1 THR 8 HG23 -0.00 0.08 -0.07 -0.04 1.22 1.18 3hgwA1 GLY 9 H -0.00 0.15 0.04 -0.55 8.43 8.08 3hgwA1 GLY 9 HA2 -0.00 0.18 0.38 -0.51 4.01 4.06 3hgwA1 GLY 9 HA3 -0.00 0.05 0.42 -0.51 4.01 3.98 3hgwA1 LEU 10 H -0.00 0.26 0.16 -0.55 8.37 8.23 3hgwA1 LEU 10 HA -0.00 0.11 0.44 -0.75 4.35 4.14 3hgwA1 LEU 10 HB2 -0.00 0.01 0.13 -0.04 1.64 1.73 3hgwA1 LEU 10 HB3 -0.00 0.03 0.03 -0.04 1.64 1.66 3hgwA1 LEU 10 HG -0.00 0.00 0.09 -0.04 1.64 1.69 3hgwA1 LEU 10 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 3hgwA1 LEU 10 HD23 -0.00 0.01 0.04 -0.04 0.89 0.90 3hgwA1 ALA 11 H -0.00 0.08 -0.32 -0.55 8.40 7.61 3hgwA1 ALA 11 HA -0.00 0.10 0.35 -0.75 4.34 4.04 3hgwA1 ALA 11 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 3hgwA1 ASP 12 H -0.00 0.10 -0.12 -0.55 8.40 7.83 3hgwA1 ASP 12 HA 0.00 0.10 0.47 -0.75 4.63 4.45 3hgwA1 ASP 12 HB2 -0.00 0.03 0.19 -0.04 2.71 2.89 3hgwA1 ASP 12 HB3 0.00 0.13 -0.00 -0.04 2.70 2.79 3hgwA1 ILE 13 H -0.00 0.25 -0.23 -0.55 8.25 7.72 3hgwA1 ILE 13 HA 0.00 0.08 0.37 -0.75 4.18 3.88 3hgwA1 ILE 13 HB -0.00 0.07 0.17 -0.04 1.89 2.09 3hgwA1 ILE 13 HG12 0.00 0.03 0.02 -0.04 1.49 1.50 3hgwA1 ILE 13 HG13 -0.00 -0.06 0.02 -0.04 1.21 1.13 3hgwA1 ILE 13 HG23 0.00 0.00 -0.08 -0.04 0.93 0.81 3hgwA1 ILE 13 HD13 -0.00 -0.00 -0.08 -0.04 0.88 0.76 3hgwA1 ARG 14 H 0.00 0.61 -0.00 -0.55 8.46 8.51 3hgwA1 ARG 14 HA 0.00 0.01 0.42 -0.75 4.34 4.02 3hgwA1 ARG 14 HB2 -0.00 0.06 0.18 -0.04 1.90 2.10 3hgwA1 ARG 14 HB3 0.00 -0.02 0.03 -0.04 1.80 1.77 3hgwA1 ARG 14 HG2 -0.00 -0.02 0.05 -0.04 1.67 1.66 3hgwA1 ARG 14 HG3 -0.00 0.02 0.09 -0.04 1.67 1.74 3hgwA1 ARG 14 HD2 -0.00 -0.05 -0.14 -0.04 3.22 2.98 3hgwA1 ARG 14 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.16 3hgwA1 GLU 15 H 0.00 0.51 -0.19 -0.55 8.60 8.38 3hgwA1 GLU 15 HA 0.00 0.01 0.50 -0.75 4.29 4.04 3hgwA1 GLU 15 HB2 0.00 0.12 0.17 -0.04 2.09 2.34 3hgwA1 GLU 15 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 3hgwA1 GLU 15 HG2 0.00 0.11 0.07 -0.04 2.34 2.49 3hgwA1 GLU 15 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 3hgwA1 ALA 16 H 0.00 0.57 -0.04 -0.55 8.40 8.38 3hgwA1 ALA 16 HA 0.00 0.02 0.55 -0.75 4.34 4.16 3hgwA1 ALA 16 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 3hgwA1 ILE 17 H 0.00 0.61 -0.11 -0.55 8.25 8.20 3hgwA1 ILE 17 HA 0.01 0.01 0.52 -0.75 4.18 3.96 3hgwA1 ILE 17 HB 0.00 0.10 0.18 -0.04 1.89 2.14 3hgwA1 ILE 17 HG12 0.01 -0.04 0.04 -0.04 1.49 1.45 3hgwA1 ILE 17 HG13 0.00 0.05 0.03 -0.04 1.21 1.25 3hgwA1 ILE 17 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 3hgwA1 ILE 17 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 3hgwA1 ASP 18 H 0.00 0.63 -0.01 -0.55 8.40 8.48 3hgwA1 ASP 18 HA 0.00 -0.01 0.55 -0.75 4.63 4.42 3hgwA1 ASP 18 HB2 0.00 0.13 0.25 -0.04 2.71 3.05 3hgwA1 ASP 18 HB3 0.00 -0.05 0.02 -0.04 2.70 2.63 3hgwA1 ARG 19 H 0.00 0.67 -0.06 -0.55 8.46 8.51 3hgwA1 ARG 19 HA 0.00 -0.02 0.48 -0.75 4.34 4.05 3hgwA1 ARG 19 HB2 0.00 0.03 0.15 -0.04 1.90 2.03 3hgwA1 ARG 19 HB3 0.00 0.13 0.19 -0.04 1.80 2.08 3hgwA1 ARG 19 HG2 0.00 0.02 0.01 -0.04 1.67 1.66 3hgwA1 ARG 19 HG3 0.00 -0.02 -0.13 -0.04 1.67 1.48 3hgwA1 ARG 19 HD2 0.00 -0.00 0.05 -0.04 3.22 3.23 3hgwA1 ARG 19 HD3 0.00 0.01 0.02 -0.04 3.22 3.20 3hgwA1 ILE 20 H 0.00 0.63 -0.10 -0.55 8.25 8.23 3hgwA1 ILE 20 HA 0.01 0.01 0.51 -0.75 4.18 3.95 3hgwA1 ILE 20 HB 0.01 0.08 0.21 -0.04 1.89 2.15 3hgwA1 ILE 20 HG12 0.01 -0.06 0.05 -0.04 1.49 1.45 3hgwA1 ILE 20 HG13 0.00 0.07 0.08 -0.04 1.21 1.32 3hgwA1 ILE 20 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.78 3hgwA1 ILE 20 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 3hgwA1 ASP 21 H 0.01 0.62 -0.12 -0.55 8.40 8.36 3hgwA1 ASP 21 HA 0.00 -0.00 0.43 -0.75 4.63 4.31 3hgwA1 ASP 21 HB2 0.00 0.15 0.22 -0.04 2.71 3.04 3hgwA1 ASP 21 HB3 -0.00 -0.07 0.04 -0.04 2.70 2.63 3hgwA1 LEU 22 H 0.00 0.59 -0.09 -0.55 8.37 8.32 3hgwA1 LEU 22 HA 0.00 -0.01 0.58 -0.75 4.35 4.16 3hgwA1 LEU 22 HB2 0.00 0.05 0.13 -0.04 1.64 1.79 3hgwA1 LEU 22 HB3 0.00 0.13 0.16 -0.04 1.64 1.90 3hgwA1 LEU 22 HG 0.01 -0.02 -0.14 -0.04 1.64 1.44 3hgwA1 LEU 22 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 3hgwA1 LEU 22 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 3hgwA1 ASP 23 H 0.01 0.59 -0.09 -0.55 8.40 8.35 3hgwA1 ASP 23 HA 0.01 -0.02 0.48 -0.75 4.63 4.34 3hgwA1 ASP 23 HB2 0.01 0.24 0.23 -0.04 2.71 3.15 3hgwA1 ASP 23 HB3 0.01 -0.06 0.02 -0.04 2.70 2.62 3hgwA1 ILE 24 H 0.01 0.49 -0.25 -0.55 8.25 7.94 3hgwA1 ILE 24 HA 0.01 -0.00 0.46 -0.75 4.18 3.89 3hgwA1 ILE 24 HB -0.00 0.18 0.22 -0.04 1.89 2.25 3hgwA1 ILE 24 HG12 0.02 -0.06 0.03 -0.04 1.49 1.43 3hgwA1 ILE 24 HG13 0.01 0.17 0.08 -0.04 1.21 1.43 3hgwA1 ILE 24 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.75 3hgwA1 ILE 24 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 3hgwA1 VAL 25 H 0.00 0.57 0.03 -0.55 8.24 8.30 3hgwA1 VAL 25 HA 0.00 0.00 0.51 -0.75 4.13 3.89 3hgwA1 VAL 25 HB 0.00 0.08 0.22 -0.04 2.12 2.38 3hgwA1 VAL 25 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 3hgwA1 VAL 25 HG23 -0.01 0.05 0.07 -0.04 0.95 1.02 3hgwA1 GLN 26 H 0.02 0.77 -0.02 -0.55 8.47 8.70 3hgwA1 GLN 26 HA 0.03 -0.01 0.50 -0.75 4.36 4.13 3hgwA1 GLN 26 HB2 0.02 0.12 0.13 -0.04 2.15 2.38 3hgwA1 GLN 26 HB3 0.03 -0.06 0.06 -0.04 2.02 2.01 3hgwA1 GLN 26 HG2 0.02 -0.06 0.04 -0.04 2.40 2.36 3hgwA1 GLN 26 HG3 0.02 0.13 0.09 -0.04 2.39 2.58 3hgwA1 GLN 26 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 3hgwA1 GLN 26 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 3hgwA1 ALA 27 H 0.03 0.60 -0.16 -0.55 8.40 8.32 3hgwA1 ALA 27 HA 0.06 -0.01 0.60 -0.75 4.34 4.23 3hgwA1 ALA 27 HB3 0.03 0.03 0.12 -0.04 1.41 1.56 3hgwA1 LEU 28 H 0.05 0.64 -0.06 -0.55 8.37 8.45 3hgwA1 LEU 28 HA 0.10 -0.01 0.55 -0.75 4.35 4.23 3hgwA1 LEU 28 HB2 0.05 0.18 0.22 -0.04 1.64 2.04 3hgwA1 LEU 28 HB3 0.15 -0.07 0.04 -0.04 1.64 1.72 3hgwA1 LEU 28 HG -0.00 0.16 0.08 -0.04 1.64 1.83 3hgwA1 LEU 28 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.80 3hgwA1 LEU 28 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.81 3hgwA1 GLY 29 H 0.08 0.48 -0.20 -0.55 8.43 8.23 3hgwA1 GLY 29 HA2 0.10 0.02 0.51 -0.51 4.01 4.12 3hgwA1 GLY 29 HA3 0.07 0.07 0.33 -0.51 4.01 3.97 3hgwA1 ARG 30 H 0.10 0.58 -0.01 -0.55 8.46 8.58 3hgwA1 ARG 30 HA 0.11 -0.00 0.49 -0.75 4.34 4.19 3hgwA1 ARG 30 HB2 0.13 0.11 0.19 -0.04 1.90 2.29 3hgwA1 ARG 30 HB3 0.23 -0.06 0.05 -0.04 1.80 1.99 3hgwA1 ARG 30 HG2 0.08 -0.06 0.06 -0.04 1.67 1.71 3hgwA1 ARG 30 HG3 0.08 0.25 0.14 -0.04 1.67 2.09 3hgwA1 ARG 30 HD2 0.12 -0.03 0.02 -0.04 3.22 3.28 3hgwA1 ARG 30 HD3 0.06 -0.02 0.00 -0.04 3.22 3.22 3hgwA1 ARG 31 H 0.17 0.61 -0.19 -0.55 8.46 8.50 3hgwA1 ARG 31 HA 0.20 -0.02 0.44 -0.75 4.34 4.21 3hgwA1 ARG 31 HB2 0.08 0.21 0.20 -0.04 1.90 2.35 3hgwA1 ARG 31 HB3 0.17 0.13 0.10 -0.04 1.80 2.15 3hgwA1 ARG 31 HG2 -0.03 -0.08 0.03 -0.04 1.67 1.56 3hgwA1 ARG 31 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.65 3hgwA1 ARG 31 HD2 -0.16 0.01 -0.01 -0.04 3.22 3.03 3hgwA1 ARG 31 HD3 -0.87 0.01 -0.04 -0.04 3.22 2.28 3hgwA1 MET 32 H 0.32 0.45 -0.33 -0.55 8.47 8.37 3hgwA1 MET 32 HA 0.42 -0.01 0.49 -0.75 4.52 4.67 3hgwA1 MET 32 HB2 0.13 0.06 0.14 -0.04 2.15 2.44 3hgwA1 MET 32 HB3 0.13 0.15 0.14 -0.04 2.03 2.42 3hgwA1 MET 32 HG2 0.03 0.01 0.00 -0.04 2.63 2.62 3hgwA1 MET 32 HG3 0.09 -0.03 -0.12 -0.04 2.56 2.46 3hgwA1 MET 32 HE3 -0.45 0.01 -0.01 -0.04 2.10 1.61 3hgwA1 ASP 33 H 0.13 0.37 -0.08 -0.55 8.40 8.27 3hgwA1 ASP 33 HA 0.04 0.03 0.50 -0.75 4.63 4.44 3hgwA1 ASP 33 HB2 -0.10 0.14 0.15 -0.04 2.71 2.86 3hgwA1 ASP 33 HB3 -0.12 -0.04 0.05 -0.04 2.70 2.54 3hgwA1 TYR 34 H 0.23 0.47 -0.17 -0.55 8.29 8.27 3hgwA1 TYR 34 HA 0.06 0.03 0.47 -0.75 4.56 4.37 3hgwA1 TYR 34 HB2 0.07 0.14 0.15 -0.04 3.06 3.38 3hgwA1 TYR 34 HB3 0.04 -0.03 -0.02 -0.04 2.98 2.93 3hgwA1 TYR 34 HD2 0.04 0.11 -0.02 -0.04 7.15 7.25 3hgwA1 TYR 34 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.80 3hgwA1 VAL 35 H 0.25 0.59 0.00 -0.55 8.24 8.53 3hgwA1 VAL 35 HA 0.11 0.01 0.51 -0.75 4.13 4.00 3hgwA1 VAL 35 HB 0.33 0.09 0.17 -0.04 2.12 2.67 3hgwA1 VAL 35 HG13 0.20 -0.02 -0.10 -0.04 0.97 1.01 3hgwA1 VAL 35 HG23 0.22 0.03 0.04 -0.04 0.95 1.20 3hgwA1 LYS 36 H 0.12 0.54 -0.25 -0.55 8.42 8.27 3hgwA1 LYS 36 HA -0.06 0.01 0.56 -0.75 4.32 4.07 3hgwA1 LYS 36 HB2 0.10 0.16 0.19 -0.04 1.87 2.27 3hgwA1 LYS 36 HB3 0.25 -0.06 0.04 -0.04 1.79 1.98 3hgwA1 LYS 36 HG2 0.35 -0.07 0.01 -0.04 1.46 1.71 3hgwA1 LYS 36 HG3 0.17 0.17 0.07 -0.04 1.46 1.83 3hgwA1 LYS 36 HD2 0.07 0.00 -0.04 -0.04 1.69 1.68 3hgwA1 LYS 36 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 3hgwA1 LYS 36 HE2 0.15 -0.01 -0.05 -0.04 2.99 3.04 3hgwA1 LYS 36 HE3 0.12 -0.00 -0.04 -0.04 2.99 3.02 3hgwA1 ALA 37 H 0.04 0.48 -0.08 -0.55 8.40 8.29 3hgwA1 ALA 37 HA 0.01 0.02 0.55 -0.75 4.34 4.16 3hgwA1 ALA 37 HB3 0.10 0.03 0.14 -0.04 1.41 1.63 3hgwA1 ALA 38 H 0.02 0.46 -0.29 -0.55 8.40 8.04 3hgwA1 ALA 38 HA 0.12 0.03 0.48 -0.75 4.34 4.22 3hgwA1 ALA 38 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 3hgwA1 SER 39 H -0.38 0.36 -0.23 -0.55 8.46 7.67 3hgwA1 SER 39 HA -0.45 0.02 0.52 -0.75 4.49 3.83 3hgwA1 SER 39 HB2 -2.24 0.17 0.13 -0.04 3.95 1.97 3hgwA1 SER 39 HB3 -1.94 -0.12 0.03 -0.04 3.93 1.87 3hgwA1 ARG 40 H -0.46 0.35 -0.23 -0.55 8.46 7.57 3hgwA1 ARG 40 HA -0.09 0.01 0.46 -0.75 4.34 3.97 3hgwA1 ARG 40 HB2 -0.29 0.14 0.14 -0.04 1.90 1.85 3hgwA1 ARG 40 HB3 -0.18 -0.03 0.04 -0.04 1.80 1.59 3hgwA1 ARG 40 HG2 0.38 -0.07 0.04 -0.04 1.67 1.98 3hgwA1 ARG 40 HG3 -0.04 0.31 0.16 -0.04 1.67 2.06 3hgwA1 ARG 40 HD2 -0.04 -0.01 0.03 -0.04 3.22 3.16 3hgwA1 ARG 40 HD3 0.05 -0.03 0.01 -0.04 3.22 3.21 3hgwA1 PHE 41 H -0.01 0.27 -0.20 -0.55 8.34 7.84 3hgwA1 PHE 41 HA -0.03 0.10 0.49 -0.75 4.62 4.43 3hgwA1 PHE 41 HB2 -0.06 0.04 0.14 -0.04 3.15 3.23 3hgwA1 PHE 41 HB3 -0.03 -0.03 -0.00 -0.04 3.06 2.96 3hgwA1 PHE 41 HD2 -0.02 0.14 0.05 -0.04 7.28 7.41 3hgwA1 PHE 41 HE2 0.00 -0.03 -0.00 -0.04 7.38 7.30 3hgwA1 PHE 41 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 3hgwA1 LYS 42 H -0.01 0.42 -0.07 -0.55 8.42 8.21 3hgwA1 LYS 42 HA 0.02 -0.00 0.49 -0.75 4.32 4.08 3hgwA1 LYS 42 HB2 -0.12 0.03 0.16 -0.04 1.87 1.90 3hgwA1 LYS 42 HB3 -0.03 -0.09 0.02 -0.04 1.79 1.65 3hgwA1 LYS 42 HG2 -0.01 -0.05 0.08 -0.04 1.46 1.44 3hgwA1 LYS 42 HG3 -0.02 0.20 0.13 -0.04 1.46 1.73 3hgwA1 LYS 42 HD2 -0.06 -0.04 0.01 -0.04 1.69 1.56 3hgwA1 LYS 42 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.61 3hgwA1 LYS 42 HE2 -0.01 -0.03 0.05 -0.04 2.99 2.95 3hgwA1 LYS 42 HE3 -0.04 0.07 -0.11 -0.04 2.99 2.87 3hgwA1 ALA 43 H -0.11 0.41 -0.44 -0.55 8.40 7.71 3hgwA1 ALA 43 HA 0.06 -0.03 0.19 -0.75 4.34 3.80 3hgwA1 ALA 43 HB3 0.13 0.02 0.10 -0.04 1.41 1.61 3hgwA1 ALA 56 HA -0.08 -0.00 0.21 -0.75 4.34 3.71 3hgwA1 ALA 56 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 3hgwA1 MET 57 H -0.09 0.19 0.12 -0.55 8.47 8.14 3hgwA1 MET 57 HA -0.22 0.10 0.51 -0.75 4.52 4.15 3hgwA1 MET 57 HB2 -0.10 -0.00 0.15 -0.04 2.15 2.16 3hgwA1 MET 57 HB3 -0.15 0.01 0.01 -0.04 2.03 1.85 3hgwA1 MET 57 HG2 -0.09 0.02 0.03 -0.04 2.63 2.55 3hgwA1 MET 57 HG3 -0.07 0.00 0.05 -0.04 2.56 2.50 3hgwA1 MET 57 HE3 -0.04 0.00 -0.01 -0.04 2.10 2.01 3hgwA1 LEU 58 H -0.12 0.17 -0.02 -0.55 8.37 7.85 3hgwA1 LEU 58 HA -0.17 0.05 0.35 -0.75 4.35 3.83 3hgwA1 LEU 58 HB2 -0.07 0.07 0.09 -0.04 1.64 1.70 3hgwA1 LEU 58 HB3 -0.06 -0.01 -0.01 -0.04 1.64 1.52 3hgwA1 LEU 58 HG -0.07 -0.03 0.03 -0.04 1.64 1.53 3hgwA1 LEU 58 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 3hgwA1 LEU 58 HD23 -0.03 0.03 -0.13 -0.04 0.89 0.73 3hgwA1 PRO 59 HA -0.13 0.03 0.48 -0.51 4.44 4.31 3hgwA1 PRO 59 HB2 -0.13 0.11 -0.06 -0.04 2.28 2.16 3hgwA1 PRO 59 HB3 -0.09 0.02 0.05 -0.04 2.02 1.96 3hgwA1 PRO 59 HG2 -0.08 0.11 0.01 -0.04 2.03 2.04 3hgwA1 PRO 59 HG3 -0.07 0.02 0.02 -0.04 2.03 1.95 3hgwA1 PRO 59 HD2 -0.13 0.18 -0.39 -0.04 3.68 3.29 3hgwA1 PRO 59 HD3 -0.09 0.05 0.04 -0.04 3.65 3.61 3hgwA1 GLU 60 H -0.31 0.37 -0.40 -0.55 8.60 7.72 3hgwA1 GLU 60 HA -0.48 0.02 0.52 -0.75 4.29 3.60 3hgwA1 GLU 60 HB2 -0.37 0.16 0.16 -0.04 2.09 2.00 3hgwA1 GLU 60 HB3 -0.67 0.19 0.20 -0.04 1.99 1.67 3hgwA1 GLU 60 HG2 -1.74 -0.04 -0.11 -0.04 2.34 0.40 3hgwA1 GLU 60 HG3 -0.44 -0.03 0.05 -0.04 2.34 1.87 3hgwA1 ARG 61 H -0.61 0.51 -0.03 -0.55 8.46 7.79 3hgwA1 ARG 61 HA -0.74 0.03 0.48 -0.75 4.34 3.36 3hgwA1 ARG 61 HB2 -0.42 0.09 0.14 -0.04 1.90 1.67 3hgwA1 ARG 61 HB3 -0.43 -0.04 -0.03 -0.04 1.80 1.25 3hgwA1 ARG 61 HG2 -1.10 -0.01 0.00 -0.04 1.67 0.52 3hgwA1 ARG 61 HG3 -0.96 -0.02 -0.01 -0.04 1.67 0.64 3hgwA1 ARG 61 HD2 -0.44 0.15 -0.12 -0.04 3.22 2.76 3hgwA1 ARG 61 HD3 -0.71 -0.05 -0.04 -0.04 3.22 2.39 3hgwA1 ALA 62 H -0.24 0.47 -0.21 -0.55 8.40 7.87 3hgwA1 ALA 62 HA -0.03 0.00 0.58 -0.75 4.34 4.14 3hgwA1 ALA 62 HB3 -0.07 0.04 0.08 -0.04 1.41 1.41 3hgwA1 ARG 63 H -0.22 0.53 -0.10 -0.55 8.46 8.11 3hgwA1 ARG 63 HA -0.02 -0.00 0.48 -0.75 4.34 4.04 3hgwA1 ARG 63 HB2 -0.23 0.17 0.22 -0.04 1.90 2.02 3hgwA1 ARG 63 HB3 0.00 -0.04 0.04 -0.04 1.80 1.76 3hgwA1 ARG 63 HG2 -0.05 -0.06 0.06 -0.04 1.67 1.57 3hgwA1 ARG 63 HG3 -0.14 0.26 0.14 -0.04 1.67 1.89 3hgwA1 ARG 63 HD2 -0.09 0.01 0.04 -0.04 3.22 3.13 3hgwA1 ARG 63 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.14 3hgwA1 TRP 64 H -0.19 0.53 -0.10 -0.55 7.97 7.67 3hgwA1 TRP 64 HA -0.03 0.02 0.38 -0.75 4.62 4.23 3hgwA1 TRP 64 HB2 -0.09 0.09 0.09 -0.04 3.23 3.27 3hgwA1 TRP 64 HB3 -0.05 -0.02 -0.00 -0.04 3.23 3.11 3hgwA1 TRP 64 HD1 -0.05 -0.06 -0.05 -0.04 7.22 7.02 3hgwA1 TRP 64 HE1 -0.06 -0.02 -0.01 -0.04 10.20 10.06 3hgwA1 TRP 64 HE3 -0.25 0.00 -0.02 -0.04 7.59 7.28 3hgwA1 TRP 64 HZ2 -0.09 -0.01 -0.03 -0.04 7.44 7.27 3hgwA1 TRP 64 HZ3 -0.28 -0.01 -0.04 -0.04 7.13 6.76 3hgwA1 TRP 64 HH2 -0.13 -0.01 -0.03 -0.04 7.19 6.97 3hgwA1 ALA 65 H 0.12 0.42 -0.36 -0.55 8.40 8.04 3hgwA1 ALA 65 HA 0.14 0.02 0.39 -0.75 4.34 4.13 3hgwA1 ALA 65 HB3 0.09 0.03 -0.00 -0.04 1.41 1.49 3hgwA1 GLU 66 H 0.06 0.52 -0.04 -0.55 8.60 8.59 3hgwA1 GLU 66 HA 0.05 0.07 0.53 -0.75 4.29 4.19 3hgwA1 GLU 66 HB2 0.04 0.15 0.20 -0.04 2.09 2.44 3hgwA1 GLU 66 HB3 0.03 -0.04 0.05 -0.04 1.99 1.99 3hgwA1 GLU 66 HG2 0.03 -0.05 0.11 -0.04 2.34 2.39 3hgwA1 GLU 66 HG3 0.03 0.10 0.14 -0.04 2.34 2.57 3hgwA1 GLU 67 H 0.09 0.54 -0.14 -0.55 8.60 8.55 3hgwA1 GLU 67 HA 0.05 0.01 0.49 -0.75 4.29 4.09 3hgwA1 GLU 67 HB2 0.12 0.15 0.15 -0.04 2.09 2.47 3hgwA1 GLU 67 HB3 0.05 -0.05 0.04 -0.04 1.99 1.99 3hgwA1 GLU 67 HG2 0.06 -0.05 0.04 -0.04 2.34 2.35 3hgwA1 GLU 67 HG3 0.09 0.10 0.04 -0.04 2.34 2.54 3hgwA1 ASN 68 H 0.08 0.33 -0.43 -0.55 8.53 7.96 3hgwA1 ASN 68 HA 0.03 0.15 0.81 -0.75 4.76 4.99 3hgwA1 ASN 68 HB2 0.07 0.04 0.11 -0.04 2.88 3.06 3hgwA1 ASN 68 HB3 0.04 -0.07 0.16 -0.04 2.79 2.89 3hgwA1 ASN 68 HD21 -0.01 -0.11 -0.05 -0.04 7.03 6.82 3hgwA1 ASN 68 HD22 0.09 0.76 0.11 -0.04 7.74 8.66 3hgwA1 GLY 69 H 0.04 0.39 -0.42 -0.55 8.43 7.90 3hgwA1 GLY 69 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 3hgwA1 GLY 69 HA3 0.03 -0.01 0.35 -0.51 4.01 3.88 3hgwA1 LEU 70 H 0.06 0.59 -0.01 -0.55 8.37 8.47 3hgwA1 LEU 70 HA 0.06 0.15 0.83 -0.75 4.35 4.63 3hgwA1 LEU 70 HB2 0.11 0.04 -0.06 -0.04 1.64 1.69 3hgwA1 LEU 70 HB3 0.14 -0.08 -0.04 -0.04 1.64 1.61 3hgwA1 LEU 70 HG 0.07 0.21 -0.27 -0.04 1.64 1.61 3hgwA1 LEU 70 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.95 3hgwA1 LEU 70 HD23 0.08 -0.00 -0.02 -0.04 0.89 0.90 3hgwA1 ASP 71 H 0.08 0.15 0.11 -0.55 8.40 8.19 3hgwA1 ASP 71 HA 0.06 0.10 0.61 -0.75 4.63 4.66 3hgwA1 ASP 71 HB2 0.04 0.10 0.14 -0.04 2.71 2.95 3hgwA1 ASP 71 HB3 0.14 -0.05 0.18 -0.04 2.70 2.92 3hgwA1 ALA 72 H 0.06 0.21 0.20 -0.55 8.40 8.33 3hgwA1 ALA 72 HA 0.07 0.06 0.31 -0.75 4.34 4.03 3hgwA1 ALA 72 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 3hgwA1 PRO 73 HA 0.03 0.08 0.53 -0.51 4.44 4.58 3hgwA1 PRO 73 HB2 0.08 0.03 0.01 -0.04 2.28 2.35 3hgwA1 PRO 73 HB3 0.04 0.07 0.06 -0.04 2.02 2.16 3hgwA1 PRO 73 HG2 0.04 0.09 0.05 -0.04 2.03 2.17 3hgwA1 PRO 73 HG3 0.03 0.07 0.05 -0.04 2.03 2.15 3hgwA1 PRO 73 HD2 0.07 0.05 0.03 -0.04 3.68 3.78 3hgwA1 PRO 73 HD3 0.04 0.11 0.17 -0.04 3.65 3.93 3hgwA1 PHE 74 H 0.21 0.14 -0.27 -0.55 8.34 7.86 3hgwA1 PHE 74 HA 0.02 0.07 0.46 -0.75 4.62 4.41 3hgwA1 PHE 74 HB2 0.02 -0.01 0.08 -0.04 3.15 3.20 3hgwA1 PHE 74 HB3 0.03 0.11 0.10 -0.04 3.06 3.26 3hgwA1 PHE 74 HD2 0.02 0.01 -0.04 -0.04 7.28 7.24 3hgwA1 PHE 74 HE2 0.00 0.02 -0.03 -0.04 7.38 7.34 3hgwA1 PHE 74 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 3hgwA1 VAL 75 H 0.12 0.45 -0.13 -0.55 8.24 8.13 3hgwA1 VAL 75 HA -0.20 0.04 0.45 -0.75 4.13 3.66 3hgwA1 VAL 75 HB 0.11 0.06 0.08 -0.04 2.12 2.33 3hgwA1 VAL 75 HG13 0.26 -0.00 -0.13 -0.04 0.97 1.06 3hgwA1 VAL 75 HG23 0.19 0.03 -0.03 -0.04 0.95 1.11 3hgwA1 GLU 76 H 0.03 0.75 -0.00 -0.55 8.60 8.83 3hgwA1 GLU 76 HA 0.05 -0.01 0.46 -0.75 4.29 4.04 3hgwA1 GLU 76 HB2 -0.00 0.15 0.11 -0.04 2.09 2.31 3hgwA1 GLU 76 HB3 0.00 0.07 0.08 -0.04 1.99 2.10 3hgwA1 GLU 76 HG2 -0.01 -0.06 -0.04 -0.04 2.34 2.18 3hgwA1 GLU 76 HG3 -0.06 0.11 -0.01 -0.04 2.34 2.34 3hgwA1 GLY 77 H -0.05 0.57 -0.31 -0.55 8.43 8.10 3hgwA1 GLY 77 HA2 -0.02 -0.02 0.43 -0.51 4.01 3.89 3hgwA1 GLY 77 HA3 -0.08 0.10 0.32 -0.51 4.01 3.84 3hgwA1 LEU 78 H -0.34 0.51 -0.04 -0.55 8.37 7.96 3hgwA1 LEU 78 HA -0.22 0.02 0.52 -0.75 4.35 3.90 3hgwA1 LEU 78 HB2 -0.38 0.16 0.18 -0.04 1.64 1.56 3hgwA1 LEU 78 HB3 -0.43 -0.04 0.01 -0.04 1.64 1.14 3hgwA1 LEU 78 HG -0.97 0.12 0.09 -0.04 1.64 0.84 3hgwA1 LEU 78 HD13 -0.28 -0.01 0.00 -0.04 0.93 0.60 3hgwA1 LEU 78 HD23 -0.20 -0.01 0.03 -0.04 0.89 0.66 3hgwA1 PHE 79 H 0.02 0.52 -0.18 -0.55 8.34 8.15 3hgwA1 PHE 79 HA -0.08 0.02 0.56 -0.75 4.62 4.37 3hgwA1 PHE 79 HB2 -0.09 0.10 0.13 -0.04 3.15 3.25 3hgwA1 PHE 79 HB3 -0.09 -0.06 0.02 -0.04 3.06 2.88 3hgwA1 PHE 79 HD2 -0.06 0.10 -0.01 -0.04 7.28 7.27 3hgwA1 PHE 79 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 3hgwA1 PHE 79 HZ 0.05 0.02 -0.03 -0.04 7.32 7.31 3hgwA1 ALA 80 H 0.02 0.59 -0.14 -0.55 8.40 8.32 3hgwA1 ALA 80 HA -0.14 -0.02 0.58 -0.75 4.34 4.01 3hgwA1 ALA 80 HB3 0.06 0.06 0.13 -0.04 1.41 1.61 3hgwA1 GLN 81 H -0.01 0.47 -0.13 -0.55 8.47 8.26 3hgwA1 GLN 81 HA 0.16 0.01 0.39 -0.75 4.36 4.17 3hgwA1 GLN 81 HB2 -0.04 0.15 0.16 -0.04 2.15 2.38 3hgwA1 GLN 81 HB3 0.06 -0.04 0.05 -0.04 2.02 2.04 3hgwA1 GLN 81 HG2 0.06 -0.05 0.04 -0.04 2.40 2.41 3hgwA1 GLN 81 HG3 0.01 0.24 0.16 -0.04 2.39 2.76 3hgwA1 GLN 81 HE21 -0.07 -0.05 -0.08 -0.04 6.97 6.72 3hgwA1 GLN 81 HE22 -0.08 0.16 -0.44 -0.04 7.69 7.28 3hgwA1 ILE 82 H -0.05 0.44 -0.14 -0.55 8.25 7.96 3hgwA1 ILE 82 HA 0.15 0.03 0.44 -0.75 4.18 4.04 3hgwA1 ILE 82 HB -0.12 0.03 0.19 -0.04 1.89 1.95 3hgwA1 ILE 82 HG12 -0.11 -0.03 0.03 -0.04 1.49 1.33 3hgwA1 ILE 82 HG13 -0.17 0.06 0.07 -0.04 1.21 1.13 3hgwA1 ILE 82 HG23 -0.24 -0.01 -0.10 -0.04 0.93 0.54 3hgwA1 ILE 82 HD13 -0.56 -0.02 -0.09 -0.04 0.88 0.17 3hgwA1 ILE 83 H -0.02 0.68 -0.07 -0.55 8.25 8.28 3hgwA1 ILE 83 HA 0.03 0.00 0.35 -0.75 4.18 3.80 3hgwA1 ILE 83 HB -0.23 0.11 0.21 -0.04 1.89 1.95 3hgwA1 ILE 83 HG12 -0.02 -0.04 0.04 -0.04 1.49 1.42 3hgwA1 ILE 83 HG13 0.04 0.02 0.09 -0.04 1.21 1.32 3hgwA1 ILE 83 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.72 3hgwA1 ILE 83 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.72 3hgwA1 HIS 84 H -0.15 0.55 -0.12 -0.55 8.41 8.15 3hgwA1 HIS 84 HA 0.10 -0.00 0.48 -0.75 4.63 4.45 3hgwA1 HIS 84 HB2 0.13 0.10 0.10 -0.04 3.26 3.55 3hgwA1 HIS 84 HB3 0.08 -0.05 0.05 -0.04 3.20 3.23 3hgwA1 HIS 84 HD2 0.05 -0.03 -0.00 -0.04 6.97 6.94 3hgwA1 HIS 84 HE1 0.03 -0.05 0.02 -0.04 7.75 7.71 3hgwA1 TRP 85 H 0.42 0.51 -0.19 -0.55 7.97 8.16 3hgwA1 TRP 85 HA 0.10 0.00 0.48 -0.75 4.62 4.45 3hgwA1 TRP 85 HB2 0.11 0.07 0.15 -0.04 3.23 3.52 3hgwA1 TRP 85 HB3 0.25 0.09 0.21 -0.04 3.23 3.73 3hgwA1 TRP 85 HD1 -0.29 0.01 -0.28 -0.04 7.22 6.63 3hgwA1 TRP 85 HE1 -0.12 -0.00 -0.05 -0.04 10.20 9.99 3hgwA1 TRP 85 HE3 0.04 0.02 0.01 -0.04 7.59 7.62 3hgwA1 TRP 85 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 3hgwA1 TRP 85 HZ3 0.02 -0.01 -0.01 -0.04 7.13 7.09 3hgwA1 TRP 85 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 3hgwA1 TYR 86 H 0.70 0.63 -0.01 -0.55 8.29 9.06 3hgwA1 TYR 86 HA 0.25 0.01 0.40 -0.75 4.56 4.46 3hgwA1 TYR 86 HB2 0.15 0.11 0.14 -0.04 3.06 3.42 3hgwA1 TYR 86 HB3 0.15 -0.05 0.01 -0.04 2.98 3.04 3hgwA1 TYR 86 HD2 0.23 0.10 0.05 -0.04 7.15 7.49 3hgwA1 TYR 86 HE2 0.07 -0.04 -0.10 -0.04 6.85 6.74 3hgwA1 THR 87 H 0.22 0.54 -0.18 -0.55 8.28 8.32 3hgwA1 THR 87 HA 0.12 0.00 0.50 -0.75 4.39 4.26 3hgwA1 THR 87 HB 0.15 0.10 0.20 -0.04 4.32 4.73 3hgwA1 THR 87 HG23 0.08 -0.02 -0.09 -0.04 1.22 1.15 3hgwA1 ALA 88 H 0.03 0.64 -0.04 -0.55 8.40 8.49 3hgwA1 ALA 88 HA -0.04 -0.04 0.45 -0.75 4.34 3.96 3hgwA1 ALA 88 HB3 -0.17 0.02 0.13 -0.04 1.41 1.36 3hgwA1 GLU 89 H -0.13 0.51 -0.24 -0.55 8.60 8.20 3hgwA1 GLU 89 HA -0.15 0.02 0.50 -0.75 4.29 3.90 3hgwA1 GLU 89 HB2 -0.22 0.04 0.09 -0.04 2.09 1.96 3hgwA1 GLU 89 HB3 0.03 0.16 0.13 -0.04 1.99 2.26 3hgwA1 GLU 89 HG2 0.08 -0.02 -0.01 -0.04 2.34 2.36 3hgwA1 GLU 89 HG3 0.24 -0.02 -0.13 -0.04 2.34 2.39 3hgwA1 GLN 90 H 0.12 0.45 -0.22 -0.55 8.47 8.26 3hgwA1 GLN 90 HA 0.53 0.03 0.38 -0.75 4.36 4.54 3hgwA1 GLN 90 HB2 0.14 0.18 0.18 -0.04 2.15 2.61 3hgwA1 GLN 90 HB3 0.23 -0.13 0.06 -0.04 2.02 2.14 3hgwA1 GLN 90 HG2 0.15 0.37 0.18 -0.04 2.40 3.07 3hgwA1 GLN 90 HG3 0.07 -0.04 0.03 -0.04 2.39 2.41 3hgwA1 GLN 90 HE21 0.24 -0.03 -0.13 -0.04 6.97 7.02 3hgwA1 GLN 90 HE22 0.20 0.22 0.00 -0.04 7.69 8.07 3hgwA1 ILE 91 H 0.06 0.40 -0.20 -0.55 8.25 7.96 3hgwA1 ILE 91 HA 0.09 -0.16 0.36 -0.75 4.18 3.71 3hgwA1 ILE 91 HB -0.04 0.29 0.11 -0.04 1.89 2.20 3hgwA1 ILE 91 HG12 0.03 0.18 0.09 -0.04 1.49 1.75 3hgwA1 ILE 91 HG13 -0.00 0.00 0.03 -0.04 1.21 1.20 3hgwA1 ILE 91 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 3hgwA1 ILE 91 HD13 0.05 -0.04 0.01 -0.04 0.88 0.86 3hgwA1 LYS 92 H -0.17 0.44 -0.47 -0.55 8.42 7.66 3hgwA1 LYS 92 HA -0.30 0.03 0.36 -0.75 4.32 3.65 3hgwA1 LYS 92 HB2 -1.07 0.18 0.10 -0.04 1.87 1.05 3hgwA1 LYS 92 HB3 -0.91 -0.05 0.06 -0.04 1.79 0.85 3hgwA1 LYS 92 HG2 -0.27 -0.06 0.04 -0.04 1.46 1.14 3hgwA1 LYS 92 HG3 -0.25 0.08 0.08 -0.04 1.46 1.32 3hgwA1 LYS 92 HD2 -0.19 0.07 0.09 -0.04 1.69 1.62 3hgwA1 LYS 92 HD3 -0.28 -0.04 0.03 -0.04 1.68 1.35 3hgwA1 LYS 92 HE2 -0.16 -0.03 0.01 -0.04 2.99 2.77 3hgwA1 LYS 92 HE3 -0.21 0.02 -0.01 -0.04 2.99 2.75 3hgwA1 TYR 93 H -0.09 0.37 -0.22 -0.55 8.29 7.80 3hgwA1 TYR 93 HA -0.34 0.22 0.93 -0.75 4.56 4.62 3hgwA1 TYR 93 HB2 -1.38 0.02 0.02 -0.04 3.06 1.68 3hgwA1 TYR 93 HB3 -1.00 -0.01 0.05 -0.04 2.98 1.98 3hgwA1 TYR 93 HD2 -0.09 0.03 -0.02 -0.04 7.15 7.03 3hgwA1 TYR 93 HE2 -0.04 0.00 -0.03 -0.04 6.85 6.74 3hgwA1 TRP 94 H 0.25 0.41 0.03 -0.55 7.97 8.10 3hgwA1 TRP 94 HA 0.04 0.23 0.75 -0.75 4.62 4.89 3hgwA1 TRP 94 HB2 0.06 0.03 0.00 -0.04 3.23 3.29 3hgwA1 TRP 94 HB3 0.04 -0.00 0.02 -0.04 3.23 3.24 3hgwA1 TRP 94 HD1 0.02 -0.02 -0.04 -0.04 7.22 7.15 3hgwA1 TRP 94 HE1 -0.01 -0.01 -0.10 -0.04 10.20 10.04 3hgwA1 TRP 94 HE3 0.16 0.19 0.11 -0.04 7.59 8.01 3hgwA1 TRP 94 HZ2 -0.04 -0.02 -0.03 -0.04 7.44 7.31 3hgwA1 TRP 94 HZ3 0.13 -0.02 0.02 -0.04 7.13 7.23 3hgwA1 TRP 94 HH2 -0.07 -0.05 0.02 -0.04 7.19 7.06