============================================================================= 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 -13.959 3.248 19.109 -99.200 -91.000 HIS 20 0.900 -3.771 2.703 10.475 -99.200 -91.000 TYR 23 0.840 -3.878 7.869 4.562 -99.200 -91.000 TRP 28 1.040 5.197 0.198 -1.226 -99.200 -91.000 TRP6 28 1.020 5.420 -2.060 -1.996 -99.200 -91.000 PHE 30 1.000 -2.443 8.238 -5.717 -99.200 -91.000 HIS 38 0.900 8.001 9.582 -9.535 -99.200 -91.000 TYR 42 0.840 11.611 12.758 -17.595 -99.200 -91.000 TRP 44 1.040 3.789 6.009 -21.307 -99.200 -91.000 TRP6 44 1.020 1.709 5.908 -22.494 -99.200 -91.000 TRP 47 1.040 8.666 9.247 -27.574 -99.200 -91.000 TRP6 47 1.020 10.442 10.704 -28.259 -99.200 -91.000 PHE 48 1.000 -0.164 8.202 -31.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx7A4 ALA 1 HA 0.00 -0.10 0.20 -0.75 4.34 3.69 1dx7A4 ALA 1 HB3 0.00 0.01 0.04 -0.04 1.41 1.41 1dx7A4 ASP 2 H 0.01 0.10 -0.05 -0.55 8.40 7.91 1dx7A4 ASP 2 HA 0.00 0.17 0.55 -0.75 4.63 4.60 1dx7A4 ASP 2 HB2 0.01 0.31 -0.00 -0.04 2.71 2.98 1dx7A4 ASP 2 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 1dx7A4 LYS 3 H 0.02 0.20 0.17 -0.55 8.42 8.25 1dx7A4 LYS 3 HA 0.02 0.02 0.40 -0.75 4.32 4.01 1dx7A4 LYS 3 HB2 0.01 0.07 -0.50 -0.04 1.87 1.41 1dx7A4 LYS 3 HB3 0.01 0.06 0.20 -0.04 1.79 2.02 1dx7A4 LYS 3 HG2 0.01 -0.02 0.13 -0.04 1.46 1.54 1dx7A4 LYS 3 HG3 0.01 -0.03 0.05 -0.04 1.46 1.46 1dx7A4 LYS 3 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 1dx7A4 LYS 3 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1dx7A4 LYS 3 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1dx7A4 LYS 3 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1dx7A4 SER 4 H 0.02 0.01 -0.59 -0.55 8.46 7.36 1dx7A4 SER 4 HA 0.04 0.23 0.90 -0.75 4.49 4.90 1dx7A4 SER 4 HB2 0.01 0.12 -0.01 -0.04 3.95 4.02 1dx7A4 SER 4 HB3 0.00 0.02 -0.00 -0.04 3.93 3.91 1dx7A4 ASP 5 H 0.04 -0.02 0.04 -0.55 8.40 7.92 1dx7A4 ASP 5 HA 0.16 0.23 0.68 -0.75 4.63 4.94 1dx7A4 ASP 5 HB2 0.05 -0.00 0.02 -0.04 2.71 2.73 1dx7A4 ASP 5 HB3 0.09 0.09 0.10 -0.04 2.70 2.93 1dx7A4 LEU 6 H 0.05 -0.04 -0.33 -0.55 8.37 7.51 1dx7A4 LEU 6 HA 0.03 0.23 0.67 -0.75 4.35 4.53 1dx7A4 LEU 6 HB2 0.03 0.02 0.03 -0.04 1.64 1.68 1dx7A4 LEU 6 HB3 0.02 0.09 0.03 -0.04 1.64 1.74 1dx7A4 LEU 6 HG 0.03 -0.21 -0.10 -0.04 1.64 1.32 1dx7A4 LEU 6 HD13 0.02 -0.03 0.07 -0.04 0.93 0.95 1dx7A4 LEU 6 HD23 0.02 0.05 -0.02 -0.04 0.89 0.89 1dx7A4 GLY 7 H 0.05 0.08 -0.17 -0.55 8.43 7.84 1dx7A4 GLY 7 HA2 0.04 0.12 0.29 -0.51 4.01 3.96 1dx7A4 GLY 7 HA3 0.02 0.13 0.48 -0.51 4.01 4.14 1dx7A4 TYR 8 H 0.17 0.24 -0.19 -0.55 8.29 7.96 1dx7A4 TYR 8 HA 0.01 0.02 0.33 -0.75 4.56 4.17 1dx7A4 TYR 8 HB2 0.01 0.02 0.13 -0.04 3.06 3.17 1dx7A4 TYR 8 HB3 0.01 0.19 0.15 -0.04 2.98 3.29 1dx7A4 TYR 8 HD2 0.01 0.01 -0.04 -0.04 7.15 7.09 1dx7A4 TYR 8 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1dx7A4 THR 9 H 0.01 0.04 -1.19 -0.55 8.28 6.59 1dx7A4 THR 9 HA -0.29 0.03 0.30 -0.75 4.39 3.68 1dx7A4 THR 9 HB -0.05 -0.05 0.16 -0.04 4.32 4.35 1dx7A4 THR 9 HG23 -0.05 -0.01 -0.01 -0.04 1.22 1.10 1dx7A4 GLY 10 H -0.07 0.27 -0.02 -0.55 8.43 8.06 1dx7A4 GLY 10 HA2 -0.05 0.04 0.32 -0.51 4.01 3.80 1dx7A4 GLY 10 HA3 -0.07 0.02 0.34 -0.51 4.01 3.78 1dx7A4 LEU 11 H -0.12 0.28 -0.60 -0.55 8.37 7.38 1dx7A4 LEU 11 HA -0.05 -0.04 0.33 -0.75 4.35 3.84 1dx7A4 LEU 11 HB2 -0.11 -0.05 0.21 -0.04 1.64 1.65 1dx7A4 LEU 11 HB3 -0.13 -0.06 0.20 -0.04 1.64 1.60 1dx7A4 LEU 11 HG 0.01 -0.05 0.04 -0.04 1.64 1.60 1dx7A4 LEU 11 HD13 0.05 0.03 -0.09 -0.04 0.93 0.88 1dx7A4 LEU 11 HD23 0.15 0.00 -0.01 -0.04 0.89 1.00 1dx7A4 THR 12 H -0.60 0.61 0.13 -0.55 8.28 7.87 1dx7A4 THR 12 HA -0.07 -0.11 0.38 -0.75 4.39 3.83 1dx7A4 THR 12 HB -0.26 0.14 0.05 -0.04 4.32 4.21 1dx7A4 THR 12 HG23 -0.02 -0.03 0.04 -0.04 1.22 1.17 1dx7A4 ASP 13 H -0.14 0.40 -0.97 -0.55 8.40 7.15 1dx7A4 ASP 13 HA -0.05 -0.02 0.52 -0.75 4.63 4.32 1dx7A4 ASP 13 HB2 -0.07 -0.04 0.19 -0.04 2.71 2.76 1dx7A4 ASP 13 HB3 -0.05 0.06 0.31 -0.04 2.70 2.98 1dx7A4 GLU 14 H -0.03 0.50 0.28 -0.55 8.60 8.81 1dx7A4 GLU 14 HA 0.01 0.12 0.75 -0.75 4.29 4.41 1dx7A4 GLU 14 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 1dx7A4 GLU 14 HB3 -0.00 0.02 0.11 -0.04 1.99 2.07 1dx7A4 GLU 14 HG2 0.00 0.04 -0.03 -0.04 2.34 2.31 1dx7A4 GLU 14 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.20 1dx7A4 GLN 15 H -0.01 0.64 -0.29 -0.55 8.47 8.27 1dx7A4 GLN 15 HA 0.05 0.11 0.60 -0.75 4.36 4.36 1dx7A4 GLN 15 HB2 0.07 0.02 -0.10 -0.04 2.15 2.10 1dx7A4 GLN 15 HB3 0.08 0.03 -0.02 -0.04 2.02 2.07 1dx7A4 GLN 15 HG2 -0.00 0.20 -0.35 -0.04 2.40 2.20 1dx7A4 GLN 15 HG3 0.07 -0.01 -0.17 -0.04 2.39 2.24 1dx7A4 GLN 15 HE21 0.01 0.00 -0.06 -0.04 6.97 6.88 1dx7A4 GLN 15 HE22 0.03 0.04 -0.07 -0.04 7.69 7.64 1dx7A4 ALA 16 H 0.02 0.49 -0.12 -0.55 8.40 8.24 1dx7A4 ALA 16 HA 0.14 0.00 0.37 -0.75 4.34 4.10 1dx7A4 ALA 16 HB3 -0.01 0.03 0.20 -0.04 1.41 1.59 1dx7A4 GLN 17 H 0.05 0.22 -0.89 -0.55 8.47 7.31 1dx7A4 GLN 17 HA 0.14 -0.13 0.73 -0.75 4.36 4.34 1dx7A4 GLN 17 HB2 0.05 -0.04 0.16 -0.04 2.15 2.28 1dx7A4 GLN 17 HB3 0.03 0.18 0.19 -0.04 2.02 2.39 1dx7A4 GLN 17 HG2 0.04 0.38 0.10 -0.04 2.40 2.87 1dx7A4 GLN 17 HG3 0.05 -0.15 -0.32 -0.04 2.39 1.93 1dx7A4 GLN 17 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 1dx7A4 GLN 17 HE22 0.03 0.01 -0.00 -0.04 7.69 7.69 1dx7A4 GLU 18 H 0.06 0.31 -0.12 -0.55 8.60 8.30 1dx7A4 GLU 18 HA 0.04 -0.02 0.39 -0.75 4.29 3.95 1dx7A4 GLU 18 HB2 0.04 0.02 0.27 -0.04 2.09 2.38 1dx7A4 GLU 18 HB3 0.05 0.06 0.06 -0.04 1.99 2.12 1dx7A4 GLU 18 HG2 0.03 -0.00 0.03 -0.04 2.34 2.35 1dx7A4 GLU 18 HG3 0.03 -0.02 0.13 -0.04 2.34 2.43 1dx7A4 LEU 19 H 0.12 0.33 -0.89 -0.55 8.37 7.38 1dx7A4 LEU 19 HA 0.06 0.08 0.65 -0.75 4.35 4.39 1dx7A4 LEU 19 HB2 0.14 0.08 0.03 -0.04 1.64 1.85 1dx7A4 LEU 19 HB3 0.18 0.06 -0.05 -0.04 1.64 1.79 1dx7A4 LEU 19 HG 0.09 -0.03 -0.02 -0.04 1.64 1.64 1dx7A4 LEU 19 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 1dx7A4 LEU 19 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.84 1dx7A4 HIS 20 H 0.21 0.10 0.03 -0.55 8.41 8.20 1dx7A4 HIS 20 HA 0.09 0.13 1.08 -0.75 4.63 5.19 1dx7A4 HIS 20 HB2 0.03 0.09 0.29 -0.04 3.26 3.63 1dx7A4 HIS 20 HB3 0.03 -0.04 0.08 -0.04 3.20 3.23 1dx7A4 HIS 20 HD2 -0.01 -0.05 0.04 -0.04 6.97 6.91 1dx7A4 HIS 20 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68 1dx7A4 SER 21 H 0.16 0.04 0.34 -0.55 8.46 8.45 1dx7A4 SER 21 HA 0.09 0.01 0.35 -0.75 4.49 4.19 1dx7A4 SER 21 HB2 0.07 0.07 0.00 -0.04 3.95 4.05 1dx7A4 SER 21 HB3 0.06 0.02 -0.06 -0.04 3.93 3.91 1dx7A4 VAL 22 H 0.08 0.40 -0.41 -0.55 8.24 7.77 1dx7A4 VAL 22 HA 0.05 0.06 0.47 -0.75 4.13 3.96 1dx7A4 VAL 22 HB 0.01 -0.04 0.04 -0.04 2.12 2.09 1dx7A4 VAL 22 HG13 0.04 -0.03 0.01 -0.04 0.97 0.95 1dx7A4 VAL 22 HG23 0.00 -0.01 -0.18 -0.04 0.95 0.73 1dx7A4 TYR 23 H 0.13 0.13 -0.44 -0.55 8.29 7.56 1dx7A4 TYR 23 HA -0.01 0.02 0.46 -0.75 4.56 4.28 1dx7A4 TYR 23 HB2 -0.10 0.29 0.18 -0.04 3.06 3.38 1dx7A4 TYR 23 HB3 -0.11 -0.12 0.27 -0.04 2.98 2.97 1dx7A4 TYR 23 HD2 -0.06 -0.00 -0.02 -0.04 7.15 7.03 1dx7A4 TYR 23 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.73 1dx7A4 MET 24 H 0.15 0.35 0.14 -0.55 8.47 8.55 1dx7A4 MET 24 HA 0.10 -0.04 0.34 -0.75 4.52 4.16 1dx7A4 MET 24 HB2 0.08 -0.04 0.05 -0.04 2.15 2.20 1dx7A4 MET 24 HB3 0.11 -0.02 0.09 -0.04 2.03 2.17 1dx7A4 MET 24 HG2 0.12 0.13 -0.16 -0.04 2.63 2.68 1dx7A4 MET 24 HG3 0.10 -0.03 -0.23 -0.04 2.56 2.36 1dx7A4 MET 24 HE3 0.05 -0.00 -0.06 -0.04 2.10 2.05 1dx7A4 SER 25 H 0.14 0.23 -1.19 -0.55 8.46 7.10 1dx7A4 SER 25 HA 0.15 -0.02 0.40 -0.75 4.49 4.27 1dx7A4 SER 25 HB2 0.10 0.29 0.19 -0.04 3.95 4.49 1dx7A4 SER 25 HB3 0.10 0.14 0.21 -0.04 3.93 4.34 1dx7A4 GLY 26 H 0.15 0.52 0.15 -0.55 8.43 8.71 1dx7A4 GLY 26 HA2 0.17 0.06 0.38 -0.51 4.01 4.11 1dx7A4 GLY 26 HA3 0.26 -0.05 0.49 -0.51 4.01 4.20 1dx7A4 LEU 27 H 0.23 0.42 -0.71 -0.55 8.37 7.77 1dx7A4 LEU 27 HA 0.19 0.03 0.37 -0.75 4.35 4.19 1dx7A4 LEU 27 HB2 0.17 0.11 0.19 -0.04 1.64 2.06 1dx7A4 LEU 27 HB3 0.16 -0.01 0.07 -0.04 1.64 1.82 1dx7A4 LEU 27 HG 0.07 -0.01 -0.01 -0.04 1.64 1.65 1dx7A4 LEU 27 HD13 0.01 0.03 -0.37 -0.04 0.93 0.56 1dx7A4 LEU 27 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1dx7A4 TRP 28 H 0.33 0.52 0.09 -0.55 7.97 8.36 1dx7A4 TRP 28 HA 0.06 0.04 0.48 -0.75 4.62 4.45 1dx7A4 TRP 28 HB2 0.04 0.02 0.16 -0.04 3.23 3.41 1dx7A4 TRP 28 HB3 0.04 0.06 0.07 -0.04 3.23 3.36 1dx7A4 TRP 28 HD1 0.04 0.01 0.05 -0.04 7.22 7.28 1dx7A4 TRP 28 HE1 0.03 0.01 0.02 -0.04 10.20 10.22 1dx7A4 TRP 28 HE3 0.02 0.03 0.02 -0.04 7.59 7.63 1dx7A4 TRP 28 HZ2 0.02 0.00 0.02 -0.04 7.44 7.44 1dx7A4 TRP 28 HZ3 0.01 0.00 0.02 -0.04 7.13 7.12 1dx7A4 TRP 28 HH2 0.01 0.00 0.02 -0.04 7.19 7.18 1dx7A4 LEU 29 H 0.21 0.19 -1.10 -0.55 8.37 7.12 1dx7A4 LEU 29 HA -0.10 0.11 0.82 -0.75 4.35 4.43 1dx7A4 LEU 29 HB2 0.06 0.04 0.06 -0.04 1.64 1.76 1dx7A4 LEU 29 HB3 0.18 0.05 0.28 -0.04 1.64 2.11 1dx7A4 LEU 29 HG -0.12 0.03 -0.22 -0.04 1.64 1.29 1dx7A4 LEU 29 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.71 1dx7A4 LEU 29 HD23 0.09 -0.00 -0.02 -0.04 0.89 0.92 1dx7A4 PHE 30 H 0.35 0.53 0.20 -0.55 8.34 8.87 1dx7A4 PHE 30 HA -0.02 -0.01 0.36 -0.75 4.62 4.19 1dx7A4 PHE 30 HB2 0.05 0.26 0.23 -0.04 3.15 3.64 1dx7A4 PHE 30 HB3 0.03 -0.01 0.06 -0.04 3.06 3.09 1dx7A4 PHE 30 HD2 0.01 0.01 0.11 -0.04 7.28 7.37 1dx7A4 PHE 30 HE2 -0.01 0.00 0.02 -0.04 7.38 7.35 1dx7A4 PHE 30 HZ -0.02 0.00 0.01 -0.04 7.32 7.27 1dx7A4 SER 31 H 0.12 0.15 -0.86 -0.55 8.46 7.33 1dx7A4 SER 31 HA 0.12 0.10 0.57 -0.75 4.49 4.52 1dx7A4 SER 31 HB2 0.16 0.01 0.06 -0.04 3.95 4.13 1dx7A4 SER 31 HB3 0.15 0.08 0.14 -0.04 3.93 4.27 1dx7A4 ALA 32 H -0.20 0.25 -0.22 -0.55 8.40 7.68 1dx7A4 ALA 32 HA -0.20 0.05 0.51 -0.75 4.34 3.95 1dx7A4 ALA 32 HB3 -0.60 0.01 0.21 -0.04 1.41 0.98 1dx7A4 VAL 33 H -0.22 0.49 0.12 -0.55 8.24 8.08 1dx7A4 VAL 33 HA -0.19 -0.00 0.34 -0.75 4.13 3.52 1dx7A4 VAL 33 HB -0.29 0.02 -0.04 -0.04 2.12 1.78 1dx7A4 VAL 33 HG13 -0.24 -0.01 -0.04 -0.04 0.97 0.64 1dx7A4 VAL 33 HG23 -0.22 -0.01 0.02 -0.04 0.95 0.70 1dx7A4 ALA 34 H -0.14 0.24 -0.77 -0.55 8.40 7.18 1dx7A4 ALA 34 HA -0.25 -0.05 0.39 -0.75 4.34 3.68 1dx7A4 ALA 34 HB3 0.16 0.04 0.15 -0.04 1.41 1.71 1dx7A4 ILE 35 H -0.11 0.54 -0.20 -0.55 8.25 7.93 1dx7A4 ILE 35 HA 0.22 -0.04 0.39 -0.75 4.18 4.00 1dx7A4 ILE 35 HB -0.05 0.15 0.37 -0.04 1.89 2.31 1dx7A4 ILE 35 HG12 0.03 -0.06 0.03 -0.04 1.49 1.45 1dx7A4 ILE 35 HG13 0.13 -0.04 0.14 -0.04 1.21 1.40 1dx7A4 ILE 35 HG23 -0.09 -0.07 -0.13 -0.04 0.93 0.60 1dx7A4 ILE 35 HD13 0.02 -0.00 0.04 -0.04 0.88 0.90 1dx7A4 VAL 36 H -0.23 0.47 -0.55 -0.55 8.24 7.38 1dx7A4 VAL 36 HA -0.07 -0.05 0.73 -0.75 4.13 4.00 1dx7A4 VAL 36 HB -0.14 0.15 0.14 -0.04 2.12 2.23 1dx7A4 VAL 36 HG13 -0.02 -0.06 0.06 -0.04 0.97 0.91 1dx7A4 VAL 36 HG23 -0.10 0.01 -0.03 -0.04 0.95 0.79 1dx7A4 ALA 37 H -0.34 0.54 0.15 -0.55 8.40 8.20 1dx7A4 ALA 37 HA -0.15 -0.05 0.31 -0.75 4.34 3.70 1dx7A4 ALA 37 HB3 -0.20 -0.00 0.11 -0.04 1.41 1.27 1dx7A4 HIS 38 H -0.60 0.38 -0.87 -0.55 8.41 6.77 1dx7A4 HIS 38 HA 0.12 0.08 0.62 -0.75 4.63 4.69 1dx7A4 HIS 38 HB2 0.04 0.02 0.13 -0.04 3.26 3.41 1dx7A4 HIS 38 HB3 0.07 -0.06 0.04 -0.04 3.20 3.21 1dx7A4 HIS 38 HD2 0.04 -0.03 -0.20 -0.04 6.97 6.73 1dx7A4 HIS 38 HE1 0.02 -0.00 -0.30 -0.04 7.75 7.42 1dx7A4 LEU 39 H 0.09 0.39 0.17 -0.55 8.37 8.48 1dx7A4 LEU 39 HA 0.13 0.03 0.50 -0.75 4.35 4.26 1dx7A4 LEU 39 HB2 0.06 -0.09 0.27 -0.04 1.64 1.83 1dx7A4 LEU 39 HB3 0.07 -0.03 0.08 -0.04 1.64 1.72 1dx7A4 LEU 39 HG 0.09 0.22 0.27 -0.04 1.64 2.18 1dx7A4 LEU 39 HD13 0.03 -0.01 0.04 -0.04 0.93 0.94 1dx7A4 LEU 39 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1dx7A4 ALA 40 H 0.07 0.16 0.18 -0.55 8.40 8.26 1dx7A4 ALA 40 HA 0.27 -0.04 0.27 -0.75 4.34 4.09 1dx7A4 ALA 40 HB3 0.00 -0.00 -0.07 -0.04 1.41 1.30 1dx7A4 VAL 41 H 0.11 0.29 -0.68 -0.55 8.24 7.42 1dx7A4 VAL 41 HA 0.10 -0.02 0.29 -0.75 4.13 3.75 1dx7A4 VAL 41 HB 0.16 0.21 0.12 -0.04 2.12 2.57 1dx7A4 VAL 41 HG13 -0.14 -0.04 -0.08 -0.04 0.97 0.67 1dx7A4 VAL 41 HG23 0.00 -0.05 0.11 -0.04 0.95 0.98 1dx7A4 TYR 42 H 0.48 0.45 -0.03 -0.55 8.29 8.63 1dx7A4 TYR 42 HA 0.17 0.00 0.48 -0.75 4.56 4.45 1dx7A4 TYR 42 HB2 0.11 0.09 0.22 -0.04 3.06 3.44 1dx7A4 TYR 42 HB3 0.13 -0.06 0.05 -0.04 2.98 3.05 1dx7A4 TYR 42 HD2 0.10 0.20 0.16 -0.04 7.15 7.57 1dx7A4 TYR 42 HE2 0.07 -0.02 0.04 -0.04 6.85 6.90 1dx7A4 ILE 43 H 0.32 0.49 -0.16 -0.55 8.25 8.35 1dx7A4 ILE 43 HA 0.18 0.00 0.42 -0.75 4.18 4.03 1dx7A4 ILE 43 HB 0.25 0.02 -0.01 -0.04 1.89 2.11 1dx7A4 ILE 43 HG12 0.06 -0.01 0.01 -0.04 1.49 1.50 1dx7A4 ILE 43 HG13 0.14 -0.02 -0.05 -0.04 1.21 1.24 1dx7A4 ILE 43 HG23 0.06 -0.02 0.04 -0.04 0.93 0.97 1dx7A4 ILE 43 HD13 0.08 -0.03 -0.06 -0.04 0.88 0.83 1dx7A4 TRP 44 H 0.41 0.32 -0.94 -0.55 7.97 7.21 1dx7A4 TRP 44 HA 0.18 0.06 0.85 -0.75 4.62 4.95 1dx7A4 TRP 44 HB2 0.06 0.20 0.01 -0.04 3.23 3.45 1dx7A4 TRP 44 HB3 0.05 -0.11 0.13 -0.04 3.23 3.26 1dx7A4 TRP 44 HD1 0.05 0.02 -0.18 -0.04 7.22 7.06 1dx7A4 TRP 44 HE1 0.01 -0.07 -0.05 -0.04 10.20 10.05 1dx7A4 TRP 44 HE3 0.05 0.03 0.06 -0.04 7.59 7.69 1dx7A4 TRP 44 HZ2 -0.00 -0.04 -0.01 -0.04 7.44 7.35 1dx7A4 TRP 44 HZ3 0.05 -0.04 0.02 -0.04 7.13 7.12 1dx7A4 TRP 44 HH2 0.01 -0.04 0.00 -0.04 7.19 7.12 1dx7A4 ARG 45 H 0.46 0.31 -0.25 -0.55 8.46 8.43 1dx7A4 ARG 45 HA -0.04 -0.01 0.36 -0.75 4.34 3.90 1dx7A4 ARG 45 HB2 0.70 0.18 0.17 -0.04 1.90 2.92 1dx7A4 ARG 45 HB3 -0.65 0.01 -0.01 -0.04 1.80 1.10 1dx7A4 ARG 45 HG2 0.01 -0.08 0.10 -0.04 1.67 1.66 1dx7A4 ARG 45 HG3 -0.13 -0.03 0.15 -0.04 1.67 1.61 1dx7A4 ARG 45 HD2 0.09 0.16 0.23 -0.04 3.22 3.66 1dx7A4 ARG 45 HD3 0.23 -0.04 0.15 -0.04 3.22 3.53 1dx7A4 PRO 46 HB2 -0.38 0.02 0.04 -0.04 2.28 1.92 1dx7A4 PRO 46 HB3 -0.25 0.01 0.10 -0.04 2.02 1.84 1dx7A4 PRO 46 HG2 -0.62 0.02 0.15 -0.04 2.03 1.54 1dx7A4 PRO 46 HG3 -0.31 0.02 0.11 -0.04 2.03 1.81 1dx7A4 PRO 46 HD2 -0.77 0.10 0.21 -0.04 3.68 3.17 1dx7A4 PRO 46 HD3 -0.31 0.13 0.22 -0.04 3.65 3.65 1dx7A4 PRO 46 HA -0.28 0.02 0.56 -0.51 4.44 4.22 1dx7A4 TRP 47 H -0.01 0.04 0.18 -0.55 7.97 7.63 1dx7A4 TRP 47 HA 0.03 0.16 0.71 -0.75 4.62 4.77 1dx7A4 TRP 47 HB2 -0.06 -0.05 -0.00 -0.04 3.23 3.07 1dx7A4 TRP 47 HB3 -0.02 -0.03 -0.01 -0.04 3.23 3.12 1dx7A4 TRP 47 HD1 -0.09 0.09 -0.27 -0.04 7.22 6.90 1dx7A4 TRP 47 HE1 0.01 0.02 -0.19 -0.04 10.20 10.00 1dx7A4 TRP 47 HE3 0.01 -0.09 0.10 -0.04 7.59 7.57 1dx7A4 TRP 47 HZ2 0.03 -0.00 -0.01 -0.04 7.44 7.43 1dx7A4 TRP 47 HZ3 0.01 -0.07 0.03 -0.04 7.13 7.05 1dx7A4 TRP 47 HH2 0.02 -0.06 0.01 -0.04 7.19 7.12 1dx7A4 PHE 48 H 0.26 0.13 0.11 -0.55 8.34 8.28 1dx7A4 PHE 48 HA 0.01 0.05 0.22 -0.75 4.62 4.15 1dx7A4 PHE 48 HB2 0.00 -0.06 -0.31 -0.04 3.15 2.74 1dx7A4 PHE 48 HB3 0.02 0.07 0.06 -0.04 3.06 3.16 1dx7A4 PHE 48 HD2 0.00 -0.00 0.04 -0.04 7.28 7.28 1dx7A4 PHE 48 HE2 0.03 0.00 0.02 -0.04 7.38 7.38 1dx7A4 PHE 48 HZ 0.02 -0.01 0.01 -0.04 7.32 7.31