============================================================================= 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 -24.173 12.314 4.820 -99.200 -91.000 HIS 20 0.900 -9.293 6.138 4.774 -99.200 -91.000 TYR 23 0.840 -4.816 8.202 -0.544 -99.200 -91.000 TRP 28 1.040 2.762 -1.504 -1.392 -99.200 -91.000 TRP6 28 1.020 3.489 -2.594 0.612 -99.200 -91.000 PHE 30 1.000 -0.662 8.542 -4.556 -99.200 -91.000 HIS 38 0.900 8.254 10.906 -9.635 -99.200 -91.000 TYR 42 0.840 10.337 13.644 -17.530 -99.200 -91.000 TRP 44 1.040 4.448 5.370 -21.215 -99.200 -91.000 TRP6 44 1.020 2.603 4.171 -22.164 -99.200 -91.000 TRP 47 1.040 10.874 4.394 -25.738 -99.200 -91.000 TRP6 47 1.020 12.249 2.817 -26.908 -99.200 -91.000 PHE 48 1.000 2.278 9.214 -28.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx7A2 ALA 1 HA -0.01 -0.12 0.22 -0.75 4.34 3.67 1dx7A2 ALA 1 HB3 -0.02 0.02 0.12 -0.04 1.41 1.48 1dx7A2 ASP 2 H -0.00 0.13 0.17 -0.55 8.40 8.15 1dx7A2 ASP 2 HA -0.01 0.19 0.87 -0.75 4.63 4.93 1dx7A2 ASP 2 HB2 -0.00 0.05 -0.02 -0.04 2.71 2.70 1dx7A2 ASP 2 HB3 0.00 0.00 0.09 -0.04 2.70 2.76 1dx7A2 LYS 3 H 0.00 0.01 0.17 -0.55 8.42 8.05 1dx7A2 LYS 3 HA 0.02 0.28 0.95 -0.75 4.32 4.81 1dx7A2 LYS 3 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 1dx7A2 LYS 3 HB3 0.02 0.05 0.00 -0.04 1.79 1.82 1dx7A2 LYS 3 HG2 0.01 0.01 0.10 -0.04 1.46 1.55 1dx7A2 LYS 3 HG3 0.01 0.05 -0.04 -0.04 1.46 1.43 1dx7A2 LYS 3 HD2 0.01 0.00 0.01 -0.04 1.69 1.68 1dx7A2 LYS 3 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1dx7A2 LYS 3 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 1dx7A2 LYS 3 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1dx7A2 SER 4 H 0.01 -0.01 0.04 -0.55 8.46 7.96 1dx7A2 SER 4 HA 0.10 0.22 0.68 -0.75 4.49 4.73 1dx7A2 SER 4 HB2 -0.04 0.04 -0.02 -0.04 3.95 3.89 1dx7A2 SER 4 HB3 0.05 0.07 0.06 -0.04 3.93 4.07 1dx7A2 ASP 5 H 0.00 0.05 -0.24 -0.55 8.40 7.66 1dx7A2 ASP 5 HA -0.04 0.07 0.38 -0.75 4.63 4.29 1dx7A2 ASP 5 HB2 -0.01 0.03 0.03 -0.04 2.71 2.72 1dx7A2 ASP 5 HB3 -0.03 0.08 0.04 -0.04 2.70 2.76 1dx7A2 LEU 6 H 0.05 0.09 -0.56 -0.55 8.37 7.41 1dx7A2 LEU 6 HA 0.05 0.07 0.33 -0.75 4.35 4.05 1dx7A2 LEU 6 HB2 0.04 0.09 -0.01 -0.04 1.64 1.71 1dx7A2 LEU 6 HB3 0.03 0.03 -0.02 -0.04 1.64 1.64 1dx7A2 LEU 6 HG 0.03 -0.17 -0.07 -0.04 1.64 1.39 1dx7A2 LEU 6 HD13 0.02 0.10 0.11 -0.04 0.93 1.11 1dx7A2 LEU 6 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1dx7A2 GLY 7 H 0.12 0.12 -0.36 -0.55 8.43 7.77 1dx7A2 GLY 7 HA2 0.09 0.03 0.28 -0.51 4.01 3.89 1dx7A2 GLY 7 HA3 0.02 0.04 0.32 -0.51 4.01 3.88 1dx7A2 TYR 8 H 0.39 0.17 -0.76 -0.55 8.29 7.54 1dx7A2 TYR 8 HA -0.00 0.14 0.77 -0.75 4.56 4.71 1dx7A2 TYR 8 HB2 -0.00 0.01 0.21 -0.04 3.06 3.24 1dx7A2 TYR 8 HB3 -0.00 -0.16 0.04 -0.04 2.98 2.83 1dx7A2 TYR 8 HD2 0.00 0.04 -0.04 -0.04 7.15 7.11 1dx7A2 TYR 8 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 1dx7A2 THR 9 H 0.18 0.28 0.16 -0.55 8.28 8.35 1dx7A2 THR 9 HA 0.05 0.00 0.41 -0.75 4.39 4.10 1dx7A2 THR 9 HB 0.04 -0.09 0.12 -0.04 4.32 4.35 1dx7A2 THR 9 HG23 0.02 -0.02 0.01 -0.04 1.22 1.20 1dx7A2 GLY 10 H 0.03 0.29 0.41 -0.55 8.43 8.61 1dx7A2 GLY 10 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 1dx7A2 GLY 10 HA3 0.02 0.05 0.51 -0.51 4.01 4.07 1dx7A2 LEU 11 H 0.00 0.48 0.12 -0.55 8.37 8.42 1dx7A2 LEU 11 HA -0.00 0.05 0.39 -0.75 4.35 4.03 1dx7A2 LEU 11 HB2 -0.06 0.01 0.13 -0.04 1.64 1.67 1dx7A2 LEU 11 HB3 -0.08 0.19 0.25 -0.04 1.64 1.96 1dx7A2 LEU 11 HG 0.02 -0.10 -0.25 -0.04 1.64 1.26 1dx7A2 LEU 11 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 1dx7A2 LEU 11 HD23 -0.64 0.06 0.04 -0.04 0.89 0.31 1dx7A2 THR 12 H 0.12 0.09 -0.74 -0.55 8.28 7.20 1dx7A2 THR 12 HA 0.17 0.02 0.32 -0.75 4.39 4.15 1dx7A2 THR 12 HB 0.11 0.09 -0.05 -0.04 4.32 4.43 1dx7A2 THR 12 HG23 0.03 0.00 -0.11 -0.04 1.22 1.10 1dx7A2 ASP 13 H 0.04 0.34 -0.11 -0.55 8.40 8.13 1dx7A2 ASP 13 HA 0.00 -0.04 0.30 -0.75 4.63 4.14 1dx7A2 ASP 13 HB2 0.01 0.20 0.13 -0.04 2.71 3.02 1dx7A2 ASP 13 HB3 0.00 -0.01 -0.02 -0.04 2.70 2.63 1dx7A2 GLU 14 H 0.03 0.32 -0.98 -0.55 8.60 7.41 1dx7A2 GLU 14 HA 0.02 0.07 0.73 -0.75 4.29 4.35 1dx7A2 GLU 14 HB2 0.01 0.11 0.15 -0.04 2.09 2.32 1dx7A2 GLU 14 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 1dx7A2 GLU 14 HG2 0.01 -0.06 0.09 -0.04 2.34 2.35 1dx7A2 GLU 14 HG3 0.01 0.01 -0.00 -0.04 2.34 2.31 1dx7A2 GLN 15 H 0.04 0.75 0.36 -0.55 8.47 9.08 1dx7A2 GLN 15 HA 0.04 0.03 0.55 -0.75 4.36 4.22 1dx7A2 GLN 15 HB2 0.08 -0.02 0.09 -0.04 2.15 2.27 1dx7A2 GLN 15 HB3 0.06 -0.01 0.08 -0.04 2.02 2.10 1dx7A2 GLN 15 HG2 0.03 -0.03 0.14 -0.04 2.40 2.49 1dx7A2 GLN 15 HG3 0.07 0.01 -0.06 -0.04 2.39 2.37 1dx7A2 GLN 15 HE21 0.09 -0.01 -0.02 -0.04 6.97 6.99 1dx7A2 GLN 15 HE22 0.05 0.01 -0.02 -0.04 7.69 7.69 1dx7A2 ALA 16 H 0.05 0.79 -0.09 -0.55 8.40 8.60 1dx7A2 ALA 16 HA 0.06 0.03 0.29 -0.75 4.34 3.97 1dx7A2 ALA 16 HB3 0.01 0.03 -0.14 -0.04 1.41 1.27 1dx7A2 GLN 17 H 0.05 0.31 -1.03 -0.55 8.47 7.24 1dx7A2 GLN 17 HA 0.14 -0.15 0.78 -0.75 4.36 4.38 1dx7A2 GLN 17 HB2 0.04 0.34 0.28 -0.04 2.15 2.76 1dx7A2 GLN 17 HB3 0.05 -0.17 0.15 -0.04 2.02 2.01 1dx7A2 GLN 17 HG2 0.04 -0.15 0.08 -0.04 2.40 2.33 1dx7A2 GLN 17 HG3 0.01 0.49 0.18 -0.04 2.39 3.03 1dx7A2 GLN 17 HE21 -0.00 -0.01 0.04 -0.04 6.97 6.95 1dx7A2 GLN 17 HE22 0.01 -0.00 0.03 -0.04 7.69 7.68 1dx7A2 GLU 18 H 0.05 0.39 0.08 -0.55 8.60 8.57 1dx7A2 GLU 18 HA 0.03 -0.04 0.37 -0.75 4.29 3.89 1dx7A2 GLU 18 HB2 0.04 -0.01 0.35 -0.04 2.09 2.43 1dx7A2 GLU 18 HB3 0.03 -0.00 -0.01 -0.04 1.99 1.97 1dx7A2 GLU 18 HG2 0.01 -0.01 0.06 -0.04 2.34 2.37 1dx7A2 GLU 18 HG3 0.01 -0.02 0.11 -0.04 2.34 2.40 1dx7A2 LEU 19 H 0.09 0.12 -1.01 -0.55 8.37 7.02 1dx7A2 LEU 19 HA 0.04 0.16 0.84 -0.75 4.35 4.63 1dx7A2 LEU 19 HB2 0.09 -0.03 0.03 -0.04 1.64 1.69 1dx7A2 LEU 19 HB3 0.07 -0.03 -0.08 -0.04 1.64 1.56 1dx7A2 LEU 19 HG 0.18 0.18 0.05 -0.04 1.64 2.00 1dx7A2 LEU 19 HD13 0.11 -0.04 -0.17 -0.04 0.93 0.79 1dx7A2 LEU 19 HD23 0.10 -0.02 -0.03 -0.04 0.89 0.89 1dx7A2 HIS 20 H 0.18 0.05 0.02 -0.55 8.41 8.12 1dx7A2 HIS 20 HA 0.08 0.11 0.70 -0.75 4.63 4.77 1dx7A2 HIS 20 HB2 0.03 0.38 0.34 -0.04 3.26 3.97 1dx7A2 HIS 20 HB3 0.02 -0.09 0.17 -0.04 3.20 3.26 1dx7A2 HIS 20 HD2 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1dx7A2 HIS 20 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.65 1dx7A2 SER 21 H 0.16 0.07 0.25 -0.55 8.46 8.39 1dx7A2 SER 21 HA 0.08 0.01 0.35 -0.75 4.49 4.18 1dx7A2 SER 21 HB2 0.05 -0.03 0.11 -0.04 3.95 4.04 1dx7A2 SER 21 HB3 0.04 0.04 -0.01 -0.04 3.93 3.96 1dx7A2 VAL 22 H 0.04 0.25 -0.20 -0.55 8.24 7.78 1dx7A2 VAL 22 HA 0.00 -0.03 0.28 -0.75 4.13 3.62 1dx7A2 VAL 22 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 1dx7A2 VAL 22 HG13 0.02 -0.05 -0.38 -0.04 0.97 0.52 1dx7A2 VAL 22 HG23 -0.09 0.01 -0.18 -0.04 0.95 0.65 1dx7A2 TYR 23 H 0.08 0.16 -0.75 -0.55 8.29 7.22 1dx7A2 TYR 23 HA -0.19 -0.06 0.31 -0.75 4.56 3.86 1dx7A2 TYR 23 HB2 -0.17 0.43 0.34 -0.04 3.06 3.62 1dx7A2 TYR 23 HB3 -0.18 -0.19 0.20 -0.04 2.98 2.77 1dx7A2 TYR 23 HD2 -0.25 0.12 -0.04 -0.04 7.15 6.95 1dx7A2 TYR 23 HE2 -0.36 -0.02 -0.01 -0.04 6.85 6.41 1dx7A2 MET 24 H 0.11 0.47 0.06 -0.55 8.47 8.57 1dx7A2 MET 24 HA 0.08 -0.09 0.36 -0.75 4.52 4.12 1dx7A2 MET 24 HB2 0.07 -0.07 0.10 -0.04 2.15 2.21 1dx7A2 MET 24 HB3 0.08 -0.00 0.11 -0.04 2.03 2.17 1dx7A2 MET 24 HG2 0.05 0.17 -0.02 -0.04 2.63 2.79 1dx7A2 MET 24 HG3 0.04 -0.08 -0.21 -0.04 2.56 2.27 1dx7A2 MET 24 HE3 0.02 -0.01 -0.07 -0.04 2.10 1.99 1dx7A2 SER 25 H 0.05 0.44 -0.76 -0.55 8.46 7.64 1dx7A2 SER 25 HA 0.04 -0.01 0.53 -0.75 4.49 4.29 1dx7A2 SER 25 HB2 0.02 -0.03 0.10 -0.04 3.95 3.99 1dx7A2 SER 25 HB3 0.01 0.15 0.29 -0.04 3.93 4.33 1dx7A2 GLY 26 H -0.01 0.44 0.22 -0.55 8.43 8.53 1dx7A2 GLY 26 HA2 0.02 0.04 0.38 -0.51 4.01 3.94 1dx7A2 GLY 26 HA3 0.12 -0.03 0.48 -0.51 4.01 4.08 1dx7A2 LEU 27 H 0.11 0.36 -1.13 -0.55 8.37 7.16 1dx7A2 LEU 27 HA 0.06 0.13 0.61 -0.75 4.35 4.39 1dx7A2 LEU 27 HB2 0.17 0.19 -0.51 -0.04 1.64 1.45 1dx7A2 LEU 27 HB3 0.14 -0.01 0.03 -0.04 1.64 1.75 1dx7A2 LEU 27 HG 0.14 0.02 -0.06 -0.04 1.64 1.70 1dx7A2 LEU 27 HD13 -0.39 -0.02 -0.13 -0.04 0.93 0.35 1dx7A2 LEU 27 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.71 1dx7A2 TRP 28 H 0.31 0.48 0.14 -0.55 7.97 8.35 1dx7A2 TRP 28 HA 0.05 0.08 0.47 -0.75 4.62 4.47 1dx7A2 TRP 28 HB2 0.02 0.01 0.17 -0.04 3.23 3.40 1dx7A2 TRP 28 HB3 0.03 0.11 0.22 -0.04 3.23 3.55 1dx7A2 TRP 28 HD1 0.03 -0.01 -0.66 -0.04 7.22 6.54 1dx7A2 TRP 28 HE1 0.02 -0.01 -0.00 -0.04 10.20 10.16 1dx7A2 TRP 28 HE3 0.01 0.01 0.05 -0.04 7.59 7.62 1dx7A2 TRP 28 HZ2 0.01 -0.00 0.02 -0.04 7.44 7.42 1dx7A2 TRP 28 HZ3 0.01 0.00 0.02 -0.04 7.13 7.12 1dx7A2 TRP 28 HH2 0.01 0.00 0.02 -0.04 7.19 7.18 1dx7A2 LEU 29 H 0.32 0.28 -0.33 -0.55 8.37 8.09 1dx7A2 LEU 29 HA 0.28 0.09 0.72 -0.75 4.35 4.69 1dx7A2 LEU 29 HB2 0.15 -0.05 -0.02 -0.04 1.64 1.68 1dx7A2 LEU 29 HB3 0.18 0.02 0.10 -0.04 1.64 1.90 1dx7A2 LEU 29 HG 0.19 -0.09 0.27 -0.04 1.64 1.97 1dx7A2 LEU 29 HD13 0.08 -0.03 -0.07 -0.04 0.93 0.87 1dx7A2 LEU 29 HD23 0.21 -0.03 0.11 -0.04 0.89 1.13 1dx7A2 PHE 30 H 0.32 0.03 -0.94 -0.55 8.34 7.20 1dx7A2 PHE 30 HA 0.01 -0.08 0.31 -0.75 4.62 4.11 1dx7A2 PHE 30 HB2 0.10 0.03 0.50 -0.04 3.15 3.73 1dx7A2 PHE 30 HB3 0.04 -0.06 0.01 -0.04 3.06 3.01 1dx7A2 PHE 30 HD2 0.05 -0.03 0.09 -0.04 7.28 7.35 1dx7A2 PHE 30 HE2 -0.01 -0.04 0.01 -0.04 7.38 7.30 1dx7A2 PHE 30 HZ -0.08 -0.02 0.00 -0.04 7.32 7.18 1dx7A2 SER 31 H 0.10 0.18 -1.08 -0.55 8.46 7.11 1dx7A2 SER 31 HA -0.06 0.04 0.45 -0.75 4.49 4.17 1dx7A2 SER 31 HB2 -0.14 0.14 0.09 -0.04 3.95 4.00 1dx7A2 SER 31 HB3 -0.11 -0.02 0.06 -0.04 3.93 3.81 1dx7A2 ALA 32 H 0.03 0.10 0.08 -0.55 8.40 8.07 1dx7A2 ALA 32 HA -0.02 0.03 0.47 -0.75 4.34 4.07 1dx7A2 ALA 32 HB3 0.08 -0.01 0.17 -0.04 1.41 1.61 1dx7A2 VAL 33 H 0.06 0.16 0.04 -0.55 8.24 7.95 1dx7A2 VAL 33 HA -0.01 -0.02 0.30 -0.75 4.13 3.64 1dx7A2 VAL 33 HB 0.06 0.07 -0.23 -0.04 2.12 1.97 1dx7A2 VAL 33 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1dx7A2 VAL 33 HG23 0.08 -0.02 -0.02 -0.04 0.95 0.95 1dx7A2 ALA 34 H -0.14 0.40 -0.71 -0.55 8.40 7.40 1dx7A2 ALA 34 HA -0.29 -0.07 0.44 -0.75 4.34 3.66 1dx7A2 ALA 34 HB3 -0.34 0.04 0.19 -0.04 1.41 1.27 1dx7A2 ILE 35 H -0.23 0.61 0.09 -0.55 8.25 8.17 1dx7A2 ILE 35 HA -0.39 -0.05 0.39 -0.75 4.18 3.37 1dx7A2 ILE 35 HB -0.06 -0.03 0.01 -0.04 1.89 1.77 1dx7A2 ILE 35 HG12 -0.14 -0.01 0.25 -0.04 1.49 1.55 1dx7A2 ILE 35 HG13 -0.08 0.12 0.60 -0.04 1.21 1.81 1dx7A2 ILE 35 HG23 -0.03 -0.03 0.09 -0.04 0.93 0.92 1dx7A2 ILE 35 HD13 -0.03 -0.07 -0.01 -0.04 0.88 0.73 1dx7A2 VAL 36 H -0.12 0.45 -0.95 -0.55 8.24 7.07 1dx7A2 VAL 36 HA 0.01 -0.09 0.60 -0.75 4.13 3.89 1dx7A2 VAL 36 HB -0.05 0.21 0.23 -0.04 2.12 2.47 1dx7A2 VAL 36 HG13 0.02 -0.07 0.05 -0.04 0.97 0.93 1dx7A2 VAL 36 HG23 -0.01 0.06 -0.14 -0.04 0.95 0.82 1dx7A2 ALA 37 H -0.12 0.65 0.27 -0.55 8.40 8.66 1dx7A2 ALA 37 HA -0.04 -0.06 0.32 -0.75 4.34 3.81 1dx7A2 ALA 37 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.48 1dx7A2 HIS 38 H -0.03 0.43 -0.67 -0.55 8.41 7.59 1dx7A2 HIS 38 HA 0.11 0.05 0.57 -0.75 4.63 4.61 1dx7A2 HIS 38 HB2 0.04 0.14 0.11 -0.04 3.26 3.51 1dx7A2 HIS 38 HB3 0.07 -0.06 0.06 -0.04 3.20 3.23 1dx7A2 HIS 38 HD2 0.00 -0.02 -0.01 -0.04 6.97 6.89 1dx7A2 HIS 38 HE1 -0.06 -0.03 -0.06 -0.04 7.75 7.55 1dx7A2 LEU 39 H 0.12 0.41 0.05 -0.55 8.37 8.39 1dx7A2 LEU 39 HA 0.21 0.11 0.75 -0.75 4.35 4.67 1dx7A2 LEU 39 HB2 0.10 -0.13 0.26 -0.04 1.64 1.82 1dx7A2 LEU 39 HB3 0.11 -0.03 0.03 -0.04 1.64 1.72 1dx7A2 LEU 39 HG 0.09 0.34 0.17 -0.04 1.64 2.20 1dx7A2 LEU 39 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.88 1dx7A2 LEU 39 HD23 0.11 -0.00 -0.08 -0.04 0.89 0.88 1dx7A2 ALA 40 H 0.10 0.14 0.27 -0.55 8.40 8.37 1dx7A2 ALA 40 HA 0.39 -0.03 0.29 -0.75 4.34 4.23 1dx7A2 ALA 40 HB3 -0.06 0.02 -0.08 -0.04 1.41 1.25 1dx7A2 VAL 41 H 0.03 0.24 -1.01 -0.55 8.24 6.95 1dx7A2 VAL 41 HA -0.15 0.02 0.50 -0.75 4.13 3.75 1dx7A2 VAL 41 HB -0.23 0.12 0.10 -0.04 2.12 2.07 1dx7A2 VAL 41 HG13 -0.67 -0.03 -0.07 -0.04 0.97 0.16 1dx7A2 VAL 41 HG23 -0.12 -0.05 0.08 -0.04 0.95 0.81 1dx7A2 TYR 42 H 0.06 0.35 0.05 -0.55 8.29 8.20 1dx7A2 TYR 42 HA 0.10 0.05 0.58 -0.75 4.56 4.53 1dx7A2 TYR 42 HB2 0.08 0.09 0.17 -0.04 3.06 3.36 1dx7A2 TYR 42 HB3 0.08 -0.06 0.22 -0.04 2.98 3.18 1dx7A2 TYR 42 HD2 0.05 0.24 0.15 -0.04 7.15 7.55 1dx7A2 TYR 42 HE2 0.00 -0.02 0.05 -0.04 6.85 6.85 1dx7A2 ILE 43 H 0.25 0.29 -0.93 -0.55 8.25 7.31 1dx7A2 ILE 43 HA 0.26 0.16 0.79 -0.75 4.18 4.64 1dx7A2 ILE 43 HB 0.32 0.02 -0.40 -0.04 1.89 1.79 1dx7A2 ILE 43 HG12 0.14 0.03 -0.09 -0.04 1.49 1.54 1dx7A2 ILE 43 HG13 0.19 0.03 -0.24 -0.04 1.21 1.14 1dx7A2 ILE 43 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.65 1dx7A2 ILE 43 HD13 0.08 -0.03 -0.11 -0.04 0.88 0.77 1dx7A2 TRP 44 H 0.43 0.40 -0.10 -0.55 7.97 8.15 1dx7A2 TRP 44 HA 0.11 0.12 0.71 -0.75 4.62 4.80 1dx7A2 TRP 44 HB2 -0.10 0.19 0.19 -0.04 3.23 3.47 1dx7A2 TRP 44 HB3 -0.20 -0.08 0.20 -0.04 3.23 3.11 1dx7A2 TRP 44 HD1 -0.02 0.01 0.01 -0.04 7.22 7.17 1dx7A2 TRP 44 HE1 -0.04 -0.08 -0.02 -0.04 10.20 10.01 1dx7A2 TRP 44 HE3 -0.21 -0.04 0.06 -0.04 7.59 7.36 1dx7A2 TRP 44 HZ2 -0.04 -0.04 -0.02 -0.04 7.44 7.30 1dx7A2 TRP 44 HZ3 -0.05 -0.02 0.01 -0.04 7.13 7.03 1dx7A2 TRP 44 HH2 -0.03 -0.03 -0.01 -0.04 7.19 7.08 1dx7A2 ARG 45 H 0.26 0.13 -0.53 -0.55 8.46 7.77 1dx7A2 ARG 45 HA 0.18 0.12 0.67 -0.75 4.34 4.55 1dx7A2 ARG 45 HB2 0.14 0.06 -0.01 -0.04 1.90 2.04 1dx7A2 ARG 45 HB3 0.12 -0.04 0.04 -0.04 1.80 1.88 1dx7A2 ARG 45 HG2 0.17 -0.08 0.01 -0.04 1.67 1.74 1dx7A2 ARG 45 HG3 0.10 -0.05 0.05 -0.04 1.67 1.73 1dx7A2 ARG 45 HD2 0.08 -0.05 -0.11 -0.04 3.22 3.10 1dx7A2 ARG 45 HD3 0.12 -0.08 -0.05 -0.04 3.22 3.17 1dx7A2 PRO 46 HB2 -0.66 0.02 0.15 -0.04 2.28 1.75 1dx7A2 PRO 46 HB3 -0.13 -0.01 0.09 -0.04 2.02 1.93 1dx7A2 PRO 46 HG2 0.60 0.08 -0.02 -0.04 2.03 2.66 1dx7A2 PRO 46 HG3 0.21 0.09 0.07 -0.04 2.03 2.36 1dx7A2 PRO 46 HD2 0.38 0.11 -0.54 -0.04 3.68 3.59 1dx7A2 PRO 46 HD3 0.20 0.13 -0.02 -0.04 3.65 3.92 1dx7A2 PRO 46 HA -0.22 0.11 0.45 -0.51 4.44 4.27 1dx7A2 TRP 47 H 0.16 0.10 -1.18 -0.55 7.97 6.51 1dx7A2 TRP 47 HA 0.01 0.07 0.52 -0.75 4.62 4.47 1dx7A2 TRP 47 HB2 -0.19 0.01 -0.05 -0.04 3.23 2.96 1dx7A2 TRP 47 HB3 -0.12 -0.04 -0.01 -0.04 3.23 3.01 1dx7A2 TRP 47 HD1 -0.05 0.19 -0.29 -0.04 7.22 7.03 1dx7A2 TRP 47 HE1 -0.01 -0.06 -0.03 -0.04 10.20 10.06 1dx7A2 TRP 47 HE3 -0.05 -0.04 0.05 -0.04 7.59 7.51 1dx7A2 TRP 47 HZ2 -0.01 -0.05 0.01 -0.04 7.44 7.35 1dx7A2 TRP 47 HZ3 -0.03 -0.06 0.02 -0.04 7.13 7.02 1dx7A2 TRP 47 HH2 -0.02 -0.06 0.02 -0.04 7.19 7.09 1dx7A2 PHE 48 H 0.26 0.10 -0.16 -0.55 8.34 7.97 1dx7A2 PHE 48 HA 0.24 0.11 0.28 -0.75 4.62 4.50 1dx7A2 PHE 48 HB2 0.09 0.02 -0.29 -0.04 3.15 2.92 1dx7A2 PHE 48 HB3 0.08 0.08 0.12 -0.04 3.06 3.29 1dx7A2 PHE 48 HD2 0.11 0.02 0.06 -0.04 7.28 7.43 1dx7A2 PHE 48 HE2 0.09 -0.03 0.03 -0.04 7.38 7.42 1dx7A2 PHE 48 HZ 0.07 -0.04 0.02 -0.04 7.32 7.33