============================================================================= 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 8 0.840 -17.974 -0.661 14.533 -99.200 -91.000 HIS 20 0.900 -5.521 0.157 8.792 -99.200 -91.000 TYR 23 0.840 -3.234 6.103 6.163 -99.200 -91.000 TRP 28 1.040 3.967 0.162 -0.902 -99.200 -91.000 TRP6 28 1.020 5.705 -0.386 0.652 -99.200 -91.000 PHE 30 1.000 -1.941 8.393 -6.032 -99.200 -91.000 HIS 38 0.900 8.457 10.725 -10.113 -99.200 -91.000 TYR 42 0.840 12.573 8.399 -18.303 -99.200 -91.000 TRP 44 1.040 3.969 6.854 -20.166 -99.200 -91.000 TRP6 44 1.020 2.001 5.537 -19.804 -99.200 -91.000 TRP 47 1.040 1.346 7.607 -24.843 -99.200 -91.000 TRP6 47 1.020 -0.477 6.060 -24.667 -99.200 -91.000 PHE 48 1.000 -1.879 16.535 -28.207 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx7A6 ALA 1 HA 0.01 -0.00 0.17 -0.75 4.34 3.76 1dx7A6 ALA 1 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.35 1dx7A6 ASP 2 H 0.01 0.31 0.08 -0.55 8.40 8.26 1dx7A6 ASP 2 HA 0.01 0.09 0.34 -0.75 4.63 4.32 1dx7A6 ASP 2 HB2 0.01 -0.08 0.18 -0.04 2.71 2.78 1dx7A6 ASP 2 HB3 0.01 0.35 -0.03 -0.04 2.70 2.99 1dx7A6 LYS 3 H 0.02 0.25 0.01 -0.55 8.42 8.14 1dx7A6 LYS 3 HA 0.06 -0.30 0.47 -0.75 4.32 3.80 1dx7A6 LYS 3 HB2 0.05 0.00 -0.01 -0.04 1.87 1.87 1dx7A6 LYS 3 HB3 0.05 0.09 0.09 -0.04 1.79 1.97 1dx7A6 LYS 3 HG2 0.02 0.29 -0.62 -0.04 1.46 1.12 1dx7A6 LYS 3 HG3 0.02 -0.08 -0.31 -0.04 1.46 1.05 1dx7A6 LYS 3 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.60 1dx7A6 LYS 3 HD3 0.02 0.05 -0.07 -0.04 1.68 1.64 1dx7A6 LYS 3 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1dx7A6 LYS 3 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1dx7A6 SER 4 H 0.11 -0.51 0.16 -0.55 8.46 7.67 1dx7A6 SER 4 HA 0.07 0.07 0.42 -0.75 4.49 4.31 1dx7A6 SER 4 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 1dx7A6 SER 4 HB3 -0.02 0.28 0.50 -0.04 3.93 4.65 1dx7A6 ASP 5 H 0.28 0.27 0.12 -0.55 8.40 8.51 1dx7A6 ASP 5 HA 0.21 0.06 0.25 -0.75 4.63 4.40 1dx7A6 ASP 5 HB2 0.05 0.11 -0.10 -0.04 2.71 2.72 1dx7A6 ASP 5 HB3 0.07 0.08 0.18 -0.04 2.70 2.99 1dx7A6 LEU 6 H 0.10 -0.78 -0.80 -0.55 8.37 6.35 1dx7A6 LEU 6 HA 0.03 0.19 0.66 -0.75 4.35 4.47 1dx7A6 LEU 6 HB2 0.03 -0.09 0.08 -0.04 1.64 1.63 1dx7A6 LEU 6 HB3 0.02 0.05 0.02 -0.04 1.64 1.69 1dx7A6 LEU 6 HG 0.03 0.14 -0.67 -0.04 1.64 1.10 1dx7A6 LEU 6 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1dx7A6 LEU 6 HD23 0.02 -0.01 0.09 -0.04 0.89 0.94 1dx7A6 GLY 7 H 0.07 -0.00 0.14 -0.55 8.43 8.09 1dx7A6 GLY 7 HA2 0.04 0.32 0.26 -0.51 4.01 4.11 1dx7A6 GLY 7 HA3 0.02 0.33 0.85 -0.51 4.01 4.70 1dx7A6 TYR 8 H 0.16 -0.42 -0.08 -0.55 8.29 7.39 1dx7A6 TYR 8 HA 0.00 0.31 0.66 -0.75 4.56 4.78 1dx7A6 TYR 8 HB2 0.00 0.21 -0.04 -0.04 3.06 3.19 1dx7A6 TYR 8 HB3 -0.00 -0.43 0.18 -0.04 2.98 2.69 1dx7A6 TYR 8 HD2 0.00 -0.05 -0.03 -0.04 7.15 7.03 1dx7A6 TYR 8 HE2 0.00 0.07 -0.00 -0.04 6.85 6.88 1dx7A6 THR 9 H 0.02 -0.07 -0.52 -0.55 8.28 7.16 1dx7A6 THR 9 HA -0.22 0.17 0.42 -0.75 4.39 4.00 1dx7A6 THR 9 HB -0.03 0.04 -0.05 -0.04 4.32 4.24 1dx7A6 THR 9 HG23 -0.04 0.04 -0.09 -0.04 1.22 1.09 1dx7A6 GLY 10 H -0.05 0.18 -0.18 -0.55 8.43 7.84 1dx7A6 GLY 10 HA2 -0.05 0.13 0.26 -0.51 4.01 3.84 1dx7A6 GLY 10 HA3 -0.07 0.12 0.36 -0.51 4.01 3.92 1dx7A6 LEU 11 H -0.07 0.19 -0.37 -0.55 8.37 7.58 1dx7A6 LEU 11 HA -0.05 0.08 0.44 -0.75 4.35 4.08 1dx7A6 LEU 11 HB2 -0.00 0.04 0.11 -0.04 1.64 1.75 1dx7A6 LEU 11 HB3 -0.01 0.37 0.25 -0.04 1.64 2.21 1dx7A6 LEU 11 HG -0.10 0.07 -0.33 -0.04 1.64 1.24 1dx7A6 LEU 11 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 1dx7A6 LEU 11 HD23 0.18 0.04 -0.01 -0.04 0.89 1.06 1dx7A6 THR 12 H -0.36 0.37 -0.54 -0.55 8.28 7.20 1dx7A6 THR 12 HA -0.23 -0.07 0.42 -0.75 4.39 3.75 1dx7A6 THR 12 HB -0.49 0.21 0.20 -0.04 4.32 4.20 1dx7A6 THR 12 HG23 -0.18 -0.02 0.02 -0.04 1.22 1.01 1dx7A6 ASP 13 H -0.14 0.32 -0.99 -0.55 8.40 7.04 1dx7A6 ASP 13 HA -0.08 0.08 0.57 -0.75 4.63 4.44 1dx7A6 ASP 13 HB2 -0.08 0.04 0.16 -0.04 2.71 2.79 1dx7A6 ASP 13 HB3 -0.06 0.05 0.11 -0.04 2.70 2.76 1dx7A6 GLU 14 H -0.05 0.39 0.04 -0.55 8.60 8.43 1dx7A6 GLU 14 HA -0.02 0.17 0.82 -0.75 4.29 4.51 1dx7A6 GLU 14 HB2 -0.02 0.04 0.15 -0.04 2.09 2.21 1dx7A6 GLU 14 HB3 -0.01 0.00 0.06 -0.04 1.99 2.01 1dx7A6 GLU 14 HG2 -0.01 -0.02 0.07 -0.04 2.34 2.34 1dx7A6 GLU 14 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.27 1dx7A6 GLN 15 H -0.04 0.46 -0.13 -0.55 8.47 8.21 1dx7A6 GLN 15 HA 0.02 0.16 0.80 -0.75 4.36 4.60 1dx7A6 GLN 15 HB2 0.04 0.03 0.03 -0.04 2.15 2.21 1dx7A6 GLN 15 HB3 -0.01 0.17 -0.04 -0.04 2.02 2.10 1dx7A6 GLN 15 HG2 0.12 -0.02 -0.06 -0.04 2.40 2.40 1dx7A6 GLN 15 HG3 0.01 0.02 -0.02 -0.04 2.39 2.37 1dx7A6 GLN 15 HE21 0.07 0.01 -0.04 -0.04 6.97 6.96 1dx7A6 GLN 15 HE22 0.06 0.03 -0.09 -0.04 7.69 7.65 1dx7A6 ALA 16 H -0.03 0.34 -0.03 -0.55 8.40 8.13 1dx7A6 ALA 16 HA 0.06 0.03 0.37 -0.75 4.34 4.04 1dx7A6 ALA 16 HB3 -0.06 0.01 0.20 -0.04 1.41 1.52 1dx7A6 GLN 17 H 0.01 0.05 -1.12 -0.55 8.47 6.86 1dx7A6 GLN 17 HA 0.12 -0.05 0.81 -0.75 4.36 4.49 1dx7A6 GLN 17 HB2 0.01 0.12 0.10 -0.04 2.15 2.34 1dx7A6 GLN 17 HB3 0.03 -0.13 0.10 -0.04 2.02 1.99 1dx7A6 GLN 17 HG2 -0.02 -0.07 -0.03 -0.04 2.40 2.24 1dx7A6 GLN 17 HG3 -0.03 0.47 0.13 -0.04 2.39 2.91 1dx7A6 GLN 17 HE21 -0.01 0.06 0.04 -0.04 6.97 7.01 1dx7A6 GLN 17 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.64 1dx7A6 GLU 18 H 0.04 0.11 -0.35 -0.55 8.60 7.85 1dx7A6 GLU 18 HA 0.03 -0.02 0.40 -0.75 4.29 3.96 1dx7A6 GLU 18 HB2 0.02 -0.03 0.14 -0.04 2.09 2.18 1dx7A6 GLU 18 HB3 0.02 0.11 0.34 -0.04 1.99 2.42 1dx7A6 GLU 18 HG2 0.04 -0.22 0.17 -0.04 2.34 2.29 1dx7A6 GLU 18 HG3 0.05 0.08 -0.08 -0.04 2.34 2.36 1dx7A6 LEU 19 H 0.10 0.21 -0.86 -0.55 8.37 7.27 1dx7A6 LEU 19 HA 0.06 0.17 0.77 -0.75 4.35 4.60 1dx7A6 LEU 19 HB2 0.06 -0.02 0.04 -0.04 1.64 1.68 1dx7A6 LEU 19 HB3 0.07 -0.02 -0.08 -0.04 1.64 1.57 1dx7A6 LEU 19 HG 0.22 0.12 -0.09 -0.04 1.64 1.85 1dx7A6 LEU 19 HD13 0.18 -0.04 -0.16 -0.04 0.93 0.88 1dx7A6 LEU 19 HD23 0.12 0.02 -0.04 -0.04 0.89 0.94 1dx7A6 HIS 20 H 0.20 -0.03 -0.22 -0.55 8.41 7.81 1dx7A6 HIS 20 HA 0.09 0.12 0.83 -0.75 4.63 4.92 1dx7A6 HIS 20 HB2 0.02 0.41 0.45 -0.04 3.26 4.11 1dx7A6 HIS 20 HB3 -0.01 -0.11 0.20 -0.04 3.20 3.24 1dx7A6 HIS 20 HD2 -0.06 -0.05 0.01 -0.04 6.97 6.82 1dx7A6 HIS 20 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 1dx7A6 SER 21 H 0.14 0.12 0.23 -0.55 8.46 8.40 1dx7A6 SER 21 HA 0.03 -0.02 0.36 -0.75 4.49 4.11 1dx7A6 SER 21 HB2 0.04 -0.03 0.17 -0.04 3.95 4.09 1dx7A6 SER 21 HB3 0.02 0.06 0.02 -0.04 3.93 3.99 1dx7A6 VAL 22 H 0.05 0.22 -0.09 -0.55 8.24 7.87 1dx7A6 VAL 22 HA 0.02 -0.00 0.28 -0.75 4.13 3.67 1dx7A6 VAL 22 HB 0.02 -0.04 0.07 -0.04 2.12 2.13 1dx7A6 VAL 22 HG13 0.06 -0.06 -0.26 -0.04 0.97 0.68 1dx7A6 VAL 22 HG23 0.00 0.01 -0.11 -0.04 0.95 0.82 1dx7A6 TYR 23 H 0.15 0.02 -1.16 -0.55 8.29 6.75 1dx7A6 TYR 23 HA -0.05 0.04 0.46 -0.75 4.56 4.26 1dx7A6 TYR 23 HB2 -0.05 -0.04 0.04 -0.04 3.06 2.97 1dx7A6 TYR 23 HB3 -0.07 0.13 0.17 -0.04 2.98 3.17 1dx7A6 TYR 23 HD2 -0.11 0.13 0.02 -0.04 7.15 7.15 1dx7A6 TYR 23 HE2 -0.07 -0.03 -0.01 -0.04 6.85 6.70 1dx7A6 MET 24 H -0.50 0.28 0.25 -0.55 8.47 7.96 1dx7A6 MET 24 HA -0.42 0.00 0.43 -0.75 4.52 3.78 1dx7A6 MET 24 HB2 -0.22 -0.02 0.06 -0.04 2.15 1.93 1dx7A6 MET 24 HB3 -0.65 0.03 0.17 -0.04 2.03 1.53 1dx7A6 MET 24 HG2 -0.06 -0.02 -0.03 -0.04 2.63 2.48 1dx7A6 MET 24 HG3 -0.12 0.19 -0.10 -0.04 2.56 2.49 1dx7A6 MET 24 HE3 -0.05 0.00 -0.04 -0.04 2.10 1.97 1dx7A6 SER 25 H -0.04 0.40 -0.07 -0.55 8.46 8.20 1dx7A6 SER 25 HA 0.00 0.00 0.48 -0.75 4.49 4.22 1dx7A6 SER 25 HB2 0.01 -0.02 0.14 -0.04 3.95 4.04 1dx7A6 SER 25 HB3 0.01 -0.01 -0.13 -0.04 3.93 3.77 1dx7A6 GLY 26 H 0.03 0.55 -0.47 -0.55 8.43 7.98 1dx7A6 GLY 26 HA2 -0.04 0.25 0.39 -0.51 4.01 4.10 1dx7A6 GLY 26 HA3 0.02 -0.03 0.62 -0.51 4.01 4.11 1dx7A6 LEU 27 H 0.07 0.31 -0.45 -0.55 8.37 7.75 1dx7A6 LEU 27 HA 0.07 0.13 0.81 -0.75 4.35 4.61 1dx7A6 LEU 27 HB2 0.07 0.21 0.12 -0.04 1.64 2.00 1dx7A6 LEU 27 HB3 0.10 -0.06 -0.03 -0.04 1.64 1.61 1dx7A6 LEU 27 HG 0.27 -0.06 -0.04 -0.04 1.64 1.78 1dx7A6 LEU 27 HD13 0.08 -0.02 0.06 -0.04 0.93 1.01 1dx7A6 LEU 27 HD23 0.14 0.04 -0.11 -0.04 0.89 0.92 1dx7A6 TRP 28 H 0.24 0.56 0.11 -0.55 7.97 8.33 1dx7A6 TRP 28 HA 0.02 0.09 0.57 -0.75 4.62 4.55 1dx7A6 TRP 28 HB2 -0.03 0.01 0.14 -0.04 3.23 3.31 1dx7A6 TRP 28 HB3 -0.02 0.09 0.17 -0.04 3.23 3.43 1dx7A6 TRP 28 HD1 0.01 0.02 -0.55 -0.04 7.22 6.66 1dx7A6 TRP 28 HE1 -0.00 -0.01 0.01 -0.04 10.20 10.16 1dx7A6 TRP 28 HE3 -0.02 0.01 0.03 -0.04 7.59 7.57 1dx7A6 TRP 28 HZ2 -0.00 -0.00 0.01 -0.04 7.44 7.41 1dx7A6 TRP 28 HZ3 -0.01 0.00 0.01 -0.04 7.13 7.09 1dx7A6 TRP 28 HH2 -0.00 0.00 0.01 -0.04 7.19 7.16 1dx7A6 LEU 29 H 0.26 0.22 -0.40 -0.55 8.37 7.91 1dx7A6 LEU 29 HA 0.29 0.06 0.55 -0.75 4.35 4.49 1dx7A6 LEU 29 HB2 0.17 -0.01 0.10 -0.04 1.64 1.86 1dx7A6 LEU 29 HB3 0.17 0.32 0.24 -0.04 1.64 2.33 1dx7A6 LEU 29 HG 0.38 0.05 -0.35 -0.04 1.64 1.67 1dx7A6 LEU 29 HD13 0.14 -0.03 -0.05 -0.04 0.93 0.95 1dx7A6 LEU 29 HD23 0.14 0.02 0.03 -0.04 0.89 1.03 1dx7A6 PHE 30 H 0.31 0.33 -0.27 -0.55 8.34 8.15 1dx7A6 PHE 30 HA 0.00 -0.02 0.29 -0.75 4.62 4.14 1dx7A6 PHE 30 HB2 0.03 0.22 0.18 -0.04 3.15 3.54 1dx7A6 PHE 30 HB3 0.00 -0.01 -0.02 -0.04 3.06 3.00 1dx7A6 PHE 30 HD2 0.02 -0.06 0.00 -0.04 7.28 7.20 1dx7A6 PHE 30 HE2 0.01 -0.02 0.01 -0.04 7.38 7.35 1dx7A6 PHE 30 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 1dx7A6 SER 31 H 0.09 0.08 -1.22 -0.55 8.46 6.86 1dx7A6 SER 31 HA -0.06 0.05 0.43 -0.75 4.49 4.16 1dx7A6 SER 31 HB2 -0.35 0.22 0.17 -0.04 3.95 3.95 1dx7A6 SER 31 HB3 -0.29 -0.05 0.04 -0.04 3.93 3.59 1dx7A6 ALA 32 H -0.09 0.38 0.06 -0.55 8.40 8.21 1dx7A6 ALA 32 HA -0.09 0.03 0.44 -0.75 4.34 3.96 1dx7A6 ALA 32 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 1dx7A6 VAL 33 H 0.00 0.48 0.03 -0.55 8.24 8.20 1dx7A6 VAL 33 HA -0.08 -0.01 0.33 -0.75 4.13 3.62 1dx7A6 VAL 33 HB -0.11 0.04 -0.02 -0.04 2.12 1.98 1dx7A6 VAL 33 HG13 -0.15 -0.02 -0.09 -0.04 0.97 0.67 1dx7A6 VAL 33 HG23 0.04 -0.00 -0.00 -0.04 0.95 0.94 1dx7A6 ALA 34 H -0.16 0.39 -0.63 -0.55 8.40 7.45 1dx7A6 ALA 34 HA -0.31 -0.05 0.44 -0.75 4.34 3.66 1dx7A6 ALA 34 HB3 -0.19 0.07 0.19 -0.04 1.41 1.44 1dx7A6 ILE 35 H -0.19 0.63 0.01 -0.55 8.25 8.15 1dx7A6 ILE 35 HA -0.20 -0.05 0.37 -0.75 4.18 3.55 1dx7A6 ILE 35 HB -0.08 0.01 0.03 -0.04 1.89 1.82 1dx7A6 ILE 35 HG12 -0.09 -0.02 0.19 -0.04 1.49 1.53 1dx7A6 ILE 35 HG13 -0.11 0.10 0.54 -0.04 1.21 1.70 1dx7A6 ILE 35 HG23 0.01 -0.04 0.10 -0.04 0.93 0.96 1dx7A6 ILE 35 HD13 -0.08 -0.05 -0.02 -0.04 0.88 0.69 1dx7A6 VAL 36 H -0.18 0.41 -0.96 -0.55 8.24 6.96 1dx7A6 VAL 36 HA -0.12 -0.10 0.58 -0.75 4.13 3.74 1dx7A6 VAL 36 HB -0.13 0.20 0.22 -0.04 2.12 2.37 1dx7A6 VAL 36 HG13 -0.22 -0.06 0.03 -0.04 0.97 0.68 1dx7A6 VAL 36 HG23 -0.10 0.04 -0.05 -0.04 0.95 0.80 1dx7A6 ALA 37 H -0.21 0.59 0.25 -0.55 8.40 8.48 1dx7A6 ALA 37 HA 0.03 -0.08 0.33 -0.75 4.34 3.86 1dx7A6 ALA 37 HB3 -0.17 -0.01 0.14 -0.04 1.41 1.33 1dx7A6 HIS 38 H -0.36 0.38 -0.77 -0.55 8.41 7.12 1dx7A6 HIS 38 HA 0.09 0.04 0.58 -0.75 4.63 4.58 1dx7A6 HIS 38 HB2 0.05 0.03 0.19 -0.04 3.26 3.49 1dx7A6 HIS 38 HB3 0.06 -0.04 0.04 -0.04 3.20 3.21 1dx7A6 HIS 38 HD2 0.01 -0.00 -0.27 -0.04 6.97 6.66 1dx7A6 HIS 38 HE1 -0.02 -0.03 -0.09 -0.04 7.75 7.57 1dx7A6 LEU 39 H 0.13 0.52 0.19 -0.55 8.37 8.67 1dx7A6 LEU 39 HA 0.45 -0.02 0.37 -0.75 4.35 4.40 1dx7A6 LEU 39 HB2 -0.06 -0.14 0.26 -0.04 1.64 1.66 1dx7A6 LEU 39 HB3 0.01 -0.04 0.07 -0.04 1.64 1.64 1dx7A6 LEU 39 HG 0.08 0.35 0.27 -0.04 1.64 2.29 1dx7A6 LEU 39 HD13 0.01 -0.03 0.00 -0.04 0.93 0.87 1dx7A6 LEU 39 HD23 0.20 -0.02 0.04 -0.04 0.89 1.06 1dx7A6 ALA 40 H -0.15 0.10 0.11 -0.55 8.40 7.92 1dx7A6 ALA 40 HA -0.56 -0.07 0.32 -0.75 4.34 3.27 1dx7A6 ALA 40 HB3 -0.42 0.02 -0.10 -0.04 1.41 0.87 1dx7A6 VAL 41 H 0.20 0.28 -0.29 -0.55 8.24 7.87 1dx7A6 VAL 41 HA 0.48 0.00 0.08 -0.75 4.13 3.94 1dx7A6 VAL 41 HB 0.18 0.19 0.27 -0.04 2.12 2.72 1dx7A6 VAL 41 HG13 0.06 -0.03 -0.09 -0.04 0.97 0.87 1dx7A6 VAL 41 HG23 0.16 -0.08 0.11 -0.04 0.95 1.10 1dx7A6 TYR 42 H 0.24 0.51 0.00 -0.55 8.29 8.48 1dx7A6 TYR 42 HA 0.09 -0.10 0.36 -0.75 4.56 4.16 1dx7A6 TYR 42 HB2 0.05 -0.14 0.13 -0.04 3.06 3.07 1dx7A6 TYR 42 HB3 0.08 0.18 0.19 -0.04 2.98 3.38 1dx7A6 TYR 42 HD2 0.05 0.01 -0.16 -0.04 7.15 7.02 1dx7A6 TYR 42 HE2 0.02 -0.10 -0.03 -0.04 6.85 6.71 1dx7A6 ILE 43 H -0.38 0.44 -0.88 -0.55 8.25 6.88 1dx7A6 ILE 43 HA -0.24 -0.04 0.64 -0.75 4.18 3.79 1dx7A6 ILE 43 HB -0.43 0.24 0.28 -0.04 1.89 1.95 1dx7A6 ILE 43 HG12 -0.36 -0.07 0.02 -0.04 1.49 1.04 1dx7A6 ILE 43 HG13 -1.53 0.06 -0.04 -0.04 1.21 -0.34 1dx7A6 ILE 43 HG23 -0.12 -0.06 -0.04 -0.04 0.93 0.67 1dx7A6 ILE 43 HD13 -0.25 -0.05 -0.07 -0.04 0.88 0.47 1dx7A6 TRP 44 H 0.17 0.37 0.19 -0.55 7.97 8.15 1dx7A6 TRP 44 HA 0.16 0.07 0.54 -0.75 4.62 4.64 1dx7A6 TRP 44 HB2 0.39 -0.02 0.11 -0.04 3.23 3.67 1dx7A6 TRP 44 HB3 0.10 -0.09 0.09 -0.04 3.23 3.30 1dx7A6 TRP 44 HD1 -0.12 0.38 -0.46 -0.04 7.22 6.98 1dx7A6 TRP 44 HE1 -0.18 -0.08 -0.41 -0.04 10.20 9.48 1dx7A6 TRP 44 HE3 -0.10 0.01 -0.01 -0.04 7.59 7.45 1dx7A6 TRP 44 HZ2 -0.24 -0.03 -0.08 -0.04 7.44 7.04 1dx7A6 TRP 44 HZ3 -0.33 -0.02 -0.02 -0.04 7.13 6.72 1dx7A6 TRP 44 HH2 -0.27 -0.03 -0.03 -0.04 7.19 6.81 1dx7A6 ARG 45 H 0.23 0.45 -0.85 -0.55 8.46 7.74 1dx7A6 ARG 45 HA -0.03 -0.13 0.36 -0.75 4.34 3.78 1dx7A6 ARG 45 HB2 0.11 -0.16 -0.23 -0.04 1.90 1.58 1dx7A6 ARG 45 HB3 0.15 0.19 0.03 -0.04 1.80 2.12 1dx7A6 ARG 45 HG2 0.09 -0.00 -0.37 -0.04 1.67 1.35 1dx7A6 ARG 45 HG3 0.06 -0.12 -0.15 -0.04 1.67 1.41 1dx7A6 ARG 45 HD2 0.09 -0.07 -0.03 -0.04 3.22 3.17 1dx7A6 ARG 45 HD3 0.12 0.14 0.02 -0.04 3.22 3.46 1dx7A6 PRO 46 HB2 0.12 -0.03 0.02 -0.04 2.28 2.36 1dx7A6 PRO 46 HB3 0.11 -0.01 0.08 -0.04 2.02 2.16 1dx7A6 PRO 46 HG2 0.15 0.03 0.13 -0.04 2.03 2.29 1dx7A6 PRO 46 HG3 0.12 0.02 0.10 -0.04 2.03 2.23 1dx7A6 PRO 46 HD2 0.22 0.16 0.05 -0.04 3.68 4.07 1dx7A6 PRO 46 HD3 0.14 0.14 0.15 -0.04 3.65 4.04 1dx7A6 PRO 46 HA 0.13 -0.06 0.56 -0.51 4.44 4.57 1dx7A6 TRP 47 H 0.18 0.08 0.21 -0.55 7.97 7.89 1dx7A6 TRP 47 HA -0.04 0.19 0.75 -0.75 4.62 4.76 1dx7A6 TRP 47 HB2 -0.27 0.09 -0.06 -0.04 3.23 2.94 1dx7A6 TRP 47 HB3 -0.20 -0.05 0.08 -0.04 3.23 3.02 1dx7A6 TRP 47 HD1 -0.07 0.27 -0.45 -0.04 7.22 6.92 1dx7A6 TRP 47 HE1 0.25 -0.06 0.01 -0.04 10.20 10.36 1dx7A6 TRP 47 HE3 -0.17 -0.01 0.03 -0.04 7.59 7.39 1dx7A6 TRP 47 HZ2 0.30 -0.03 0.00 -0.04 7.44 7.67 1dx7A6 TRP 47 HZ3 -0.06 -0.04 0.01 -0.04 7.13 7.00 1dx7A6 TRP 47 HH2 0.09 -0.04 0.00 -0.04 7.19 7.20 1dx7A6 PHE 48 H 0.22 -0.02 0.02 -0.55 8.34 8.02 1dx7A6 PHE 48 HA 0.03 0.13 0.29 -0.75 4.62 4.31 1dx7A6 PHE 48 HB2 0.03 -0.03 0.12 -0.04 3.15 3.22 1dx7A6 PHE 48 HB3 0.01 0.03 0.06 -0.04 3.06 3.12 1dx7A6 PHE 48 HD2 0.01 0.01 0.04 -0.04 7.28 7.31 1dx7A6 PHE 48 HE2 0.00 -0.00 0.01 -0.04 7.38 7.35 1dx7A6 PHE 48 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28