============================================================================= 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 -8.873 -7.259 19.664 -99.200 -91.000 HIS 20 0.900 0.498 -2.144 11.696 -99.200 -91.000 TYR 23 0.840 -0.475 3.899 7.842 -99.200 -91.000 TRP 28 1.040 6.548 -0.656 -2.529 -99.200 -91.000 TRP6 28 1.020 6.761 -2.696 -3.766 -99.200 -91.000 PHE 30 1.000 -1.428 7.800 -4.852 -99.200 -91.000 HIS 38 0.900 8.634 11.207 -9.736 -99.200 -91.000 TYR 42 0.840 10.104 13.233 -16.812 -99.200 -91.000 TRP 44 1.040 3.834 5.946 -22.291 -99.200 -91.000 TRP6 44 1.020 2.319 5.302 -24.034 -99.200 -91.000 TRP 47 1.040 6.987 5.320 -27.754 -99.200 -91.000 TRP6 47 1.020 5.526 3.468 -28.177 -99.200 -91.000 PHE 48 1.000 15.892 5.028 -32.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx7A1 ALA 1 HA 0.01 -0.08 0.23 -0.75 4.34 3.75 1dx7A1 ALA 1 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1dx7A1 ASP 2 H 0.01 0.23 0.15 -0.55 8.40 8.25 1dx7A1 ASP 2 HA 0.02 0.10 0.49 -0.75 4.63 4.49 1dx7A1 ASP 2 HB2 0.03 -0.19 0.07 -0.04 2.71 2.58 1dx7A1 ASP 2 HB3 0.02 0.22 -0.14 -0.04 2.70 2.76 1dx7A1 LYS 3 H 0.04 0.14 0.09 -0.55 8.42 8.13 1dx7A1 LYS 3 HA 0.03 0.20 0.64 -0.75 4.32 4.43 1dx7A1 LYS 3 HB2 0.04 0.07 0.23 -0.04 1.87 2.18 1dx7A1 LYS 3 HB3 0.03 -0.18 0.21 -0.04 1.79 1.81 1dx7A1 LYS 3 HG2 -0.04 0.04 0.05 -0.04 1.46 1.47 1dx7A1 LYS 3 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 1dx7A1 LYS 3 HD2 0.00 0.05 -0.16 -0.04 1.69 1.54 1dx7A1 LYS 3 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 1dx7A1 LYS 3 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.97 1dx7A1 LYS 3 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 1dx7A1 SER 4 H 0.23 0.21 0.12 -0.55 8.46 8.47 1dx7A1 SER 4 HA 0.30 0.09 0.19 -0.75 4.49 4.31 1dx7A1 SER 4 HB2 0.02 -0.02 0.12 -0.04 3.95 4.03 1dx7A1 SER 4 HB3 0.06 0.02 -0.41 -0.04 3.93 3.56 1dx7A1 ASP 5 H 0.17 0.03 -0.61 -0.55 8.40 7.44 1dx7A1 ASP 5 HA 0.05 0.16 0.21 -0.75 4.63 4.30 1dx7A1 ASP 5 HB2 0.03 0.01 0.03 -0.04 2.71 2.74 1dx7A1 ASP 5 HB3 0.17 -0.21 0.15 -0.04 2.70 2.77 1dx7A1 LEU 6 H 0.07 0.35 -0.71 -0.55 8.37 7.53 1dx7A1 LEU 6 HA 0.03 -0.00 0.39 -0.75 4.35 4.01 1dx7A1 LEU 6 HB2 0.03 -0.03 -0.00 -0.04 1.64 1.59 1dx7A1 LEU 6 HB3 0.02 0.02 0.28 -0.04 1.64 1.92 1dx7A1 LEU 6 HG 0.02 -0.02 0.11 -0.04 1.64 1.70 1dx7A1 LEU 6 HD13 0.02 0.03 0.06 -0.04 0.93 1.00 1dx7A1 LEU 6 HD23 0.01 0.00 0.06 -0.04 0.89 0.92 1dx7A1 GLY 7 H 0.06 0.23 -0.40 -0.55 8.43 7.77 1dx7A1 GLY 7 HA2 0.04 0.19 0.54 -0.51 4.01 4.28 1dx7A1 GLY 7 HA3 0.02 -0.01 0.40 -0.51 4.01 3.91 1dx7A1 TYR 8 H 0.17 0.50 -0.15 -0.55 8.29 8.25 1dx7A1 TYR 8 HA 0.00 0.07 0.29 -0.75 4.56 4.17 1dx7A1 TYR 8 HB2 0.00 0.11 -0.00 -0.04 3.06 3.12 1dx7A1 TYR 8 HB3 0.00 -0.10 -0.45 -0.04 2.98 2.39 1dx7A1 TYR 8 HD2 0.00 -0.14 -0.12 -0.04 7.15 6.85 1dx7A1 TYR 8 HE2 0.00 0.01 -0.02 -0.04 6.85 6.81 1dx7A1 THR 9 H 0.05 0.27 -0.54 -0.55 8.28 7.51 1dx7A1 THR 9 HA -0.19 -0.03 0.35 -0.75 4.39 3.76 1dx7A1 THR 9 HB -0.04 -0.02 0.01 -0.04 4.32 4.23 1dx7A1 THR 9 HG23 -0.04 0.02 -0.02 -0.04 1.22 1.13 1dx7A1 GLY 10 H -0.07 0.22 -0.29 -0.55 8.43 7.74 1dx7A1 GLY 10 HA2 -0.06 0.05 0.32 -0.51 4.01 3.82 1dx7A1 GLY 10 HA3 -0.08 0.08 0.47 -0.51 4.01 3.97 1dx7A1 LEU 11 H -0.05 0.28 0.07 -0.55 8.37 8.11 1dx7A1 LEU 11 HA -0.04 0.02 0.33 -0.75 4.35 3.91 1dx7A1 LEU 11 HB2 0.01 0.02 0.11 -0.04 1.64 1.73 1dx7A1 LEU 11 HB3 0.00 0.06 0.12 -0.04 1.64 1.78 1dx7A1 LEU 11 HG -0.06 0.11 -0.19 -0.04 1.64 1.46 1dx7A1 LEU 11 HD13 0.10 -0.02 -0.09 -0.04 0.93 0.88 1dx7A1 LEU 11 HD23 0.16 0.01 -0.07 -0.04 0.89 0.95 1dx7A1 THR 12 H -0.33 0.45 -1.00 -0.55 8.28 6.86 1dx7A1 THR 12 HA -0.27 -0.11 0.42 -0.75 4.39 3.68 1dx7A1 THR 12 HB -0.44 0.41 0.25 -0.04 4.32 4.49 1dx7A1 THR 12 HG23 -0.19 -0.02 -0.10 -0.04 1.22 0.86 1dx7A1 ASP 13 H -0.18 0.46 0.13 -0.55 8.40 8.26 1dx7A1 ASP 13 HA -0.08 -0.04 0.32 -0.75 4.63 4.07 1dx7A1 ASP 13 HB2 -0.09 0.18 0.22 -0.04 2.71 2.98 1dx7A1 ASP 13 HB3 -0.05 -0.02 -0.05 -0.04 2.70 2.54 1dx7A1 GLU 14 H -0.06 0.27 -1.02 -0.55 8.60 7.24 1dx7A1 GLU 14 HA -0.01 0.06 0.69 -0.75 4.29 4.28 1dx7A1 GLU 14 HB2 -0.02 -0.04 0.09 -0.04 2.09 2.08 1dx7A1 GLU 14 HB3 -0.00 0.03 0.15 -0.04 1.99 2.13 1dx7A1 GLU 14 HG2 0.01 -0.01 0.01 -0.04 2.34 2.30 1dx7A1 GLU 14 HG3 0.00 -0.03 0.10 -0.04 2.34 2.37 1dx7A1 GLN 15 H -0.01 0.70 0.42 -0.55 8.47 9.03 1dx7A1 GLN 15 HA 0.04 0.03 0.56 -0.75 4.36 4.23 1dx7A1 GLN 15 HB2 0.09 -0.05 0.17 -0.04 2.15 2.32 1dx7A1 GLN 15 HB3 0.08 -0.01 0.08 -0.04 2.02 2.13 1dx7A1 GLN 15 HG2 0.03 0.26 0.02 -0.04 2.40 2.67 1dx7A1 GLN 15 HG3 0.11 -0.04 0.00 -0.04 2.39 2.42 1dx7A1 GLN 15 HE21 0.05 0.00 0.03 -0.04 6.97 7.01 1dx7A1 GLN 15 HE22 0.03 0.02 0.01 -0.04 7.69 7.70 1dx7A1 ALA 16 H -0.00 0.73 0.09 -0.55 8.40 8.67 1dx7A1 ALA 16 HA 0.08 0.01 0.30 -0.75 4.34 3.97 1dx7A1 ALA 16 HB3 -0.04 0.02 -0.22 -0.04 1.41 1.13 1dx7A1 GLN 17 H 0.03 0.26 -1.31 -0.55 8.47 6.90 1dx7A1 GLN 17 HA 0.14 -0.17 0.80 -0.75 4.36 4.37 1dx7A1 GLN 17 HB2 0.05 -0.15 0.21 -0.04 2.15 2.22 1dx7A1 GLN 17 HB3 0.02 0.47 0.35 -0.04 2.02 2.82 1dx7A1 GLN 17 HG2 0.03 0.32 0.11 -0.04 2.40 2.82 1dx7A1 GLN 17 HG3 0.05 -0.25 -0.28 -0.04 2.39 1.87 1dx7A1 GLN 17 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.88 1dx7A1 GLN 17 HE22 0.02 0.02 -0.00 -0.04 7.69 7.69 1dx7A1 GLU 18 H 0.05 0.43 0.19 -0.55 8.60 8.72 1dx7A1 GLU 18 HA 0.03 -0.05 0.38 -0.75 4.29 3.90 1dx7A1 GLU 18 HB2 0.04 0.04 0.36 -0.04 2.09 2.50 1dx7A1 GLU 18 HB3 0.04 -0.02 0.00 -0.04 1.99 1.97 1dx7A1 GLU 18 HG2 0.02 -0.03 0.07 -0.04 2.34 2.36 1dx7A1 GLU 18 HG3 0.02 -0.01 0.12 -0.04 2.34 2.42 1dx7A1 LEU 19 H 0.10 0.11 -1.06 -0.55 8.37 6.98 1dx7A1 LEU 19 HA 0.05 0.15 0.87 -0.75 4.35 4.67 1dx7A1 LEU 19 HB2 0.11 -0.03 0.04 -0.04 1.64 1.73 1dx7A1 LEU 19 HB3 0.08 -0.03 -0.08 -0.04 1.64 1.57 1dx7A1 LEU 19 HG 0.20 0.19 0.06 -0.04 1.64 2.04 1dx7A1 LEU 19 HD13 0.15 -0.03 -0.16 -0.04 0.93 0.85 1dx7A1 LEU 19 HD23 0.12 -0.03 -0.03 -0.04 0.89 0.92 1dx7A1 HIS 20 H 0.20 0.08 0.06 -0.55 8.41 8.21 1dx7A1 HIS 20 HA 0.12 0.11 0.72 -0.75 4.63 4.83 1dx7A1 HIS 20 HB2 0.03 0.39 0.35 -0.04 3.26 3.99 1dx7A1 HIS 20 HB3 0.03 -0.08 0.16 -0.04 3.20 3.27 1dx7A1 HIS 20 HD2 -0.01 -0.02 -0.02 -0.04 6.97 6.87 1dx7A1 HIS 20 HE1 -0.03 -0.01 -0.00 -0.04 7.75 7.66 1dx7A1 SER 21 H 0.17 0.08 0.25 -0.55 8.46 8.42 1dx7A1 SER 21 HA 0.10 0.03 0.34 -0.75 4.49 4.20 1dx7A1 SER 21 HB2 0.06 -0.04 0.10 -0.04 3.95 4.03 1dx7A1 SER 21 HB3 0.05 0.03 -0.02 -0.04 3.93 3.96 1dx7A1 VAL 22 H 0.07 0.27 -0.21 -0.55 8.24 7.81 1dx7A1 VAL 22 HA 0.03 -0.04 0.30 -0.75 4.13 3.67 1dx7A1 VAL 22 HB 0.01 -0.03 0.06 -0.04 2.12 2.11 1dx7A1 VAL 22 HG13 0.04 -0.05 -0.38 -0.04 0.97 0.55 1dx7A1 VAL 22 HG23 -0.07 0.01 -0.15 -0.04 0.95 0.70 1dx7A1 TYR 23 H 0.13 0.19 -0.70 -0.55 8.29 7.35 1dx7A1 TYR 23 HA -0.03 -0.06 0.40 -0.75 4.56 4.11 1dx7A1 TYR 23 HB2 -0.09 0.40 0.39 -0.04 3.06 3.72 1dx7A1 TYR 23 HB3 -0.10 -0.15 0.22 -0.04 2.98 2.91 1dx7A1 TYR 23 HD2 -0.08 0.14 0.06 -0.04 7.15 7.23 1dx7A1 TYR 23 HE2 -0.04 -0.03 0.02 -0.04 6.85 6.75 1dx7A1 MET 24 H 0.16 0.48 0.08 -0.55 8.47 8.64 1dx7A1 MET 24 HA 0.12 -0.04 0.40 -0.75 4.52 4.25 1dx7A1 MET 24 HB2 0.08 0.02 0.10 -0.04 2.15 2.31 1dx7A1 MET 24 HB3 0.06 -0.01 -0.00 -0.04 2.03 2.04 1dx7A1 MET 24 HG2 0.01 -0.02 0.11 -0.04 2.63 2.68 1dx7A1 MET 24 HG3 0.00 -0.01 0.05 -0.04 2.56 2.56 1dx7A1 MET 24 HE3 -0.08 -0.00 0.02 -0.04 2.10 1.99 1dx7A1 SER 25 H 0.10 0.45 -0.96 -0.55 8.46 7.50 1dx7A1 SER 25 HA 0.13 0.05 0.56 -0.75 4.49 4.47 1dx7A1 SER 25 HB2 0.06 0.07 -0.08 -0.04 3.95 3.97 1dx7A1 SER 25 HB3 0.04 -0.07 0.20 -0.04 3.93 4.07 1dx7A1 GLY 26 H 0.03 0.58 0.24 -0.55 8.43 8.73 1dx7A1 GLY 26 HA2 -0.05 0.06 0.38 -0.51 4.01 3.89 1dx7A1 GLY 26 HA3 0.01 -0.03 0.42 -0.51 4.01 3.90 1dx7A1 LEU 27 H 0.11 0.49 -0.50 -0.55 8.37 7.92 1dx7A1 LEU 27 HA 0.13 -0.00 0.37 -0.75 4.35 4.10 1dx7A1 LEU 27 HB2 0.17 0.19 0.16 -0.04 1.64 2.13 1dx7A1 LEU 27 HB3 0.18 -0.01 -0.01 -0.04 1.64 1.75 1dx7A1 LEU 27 HG 0.16 -0.05 0.00 -0.04 1.64 1.71 1dx7A1 LEU 27 HD13 0.24 0.06 0.03 -0.04 0.93 1.22 1dx7A1 LEU 27 HD23 0.15 -0.02 -0.21 -0.04 0.89 0.76 1dx7A1 TRP 28 H 0.31 0.46 -0.13 -0.55 7.97 8.06 1dx7A1 TRP 28 HA 0.04 0.03 0.44 -0.75 4.62 4.38 1dx7A1 TRP 28 HB2 0.03 0.07 0.17 -0.04 3.23 3.46 1dx7A1 TRP 28 HB3 0.03 0.05 0.07 -0.04 3.23 3.34 1dx7A1 TRP 28 HD1 0.03 0.00 0.00 -0.04 7.22 7.21 1dx7A1 TRP 28 HE1 0.02 0.01 -0.01 -0.04 10.20 10.18 1dx7A1 TRP 28 HE3 0.02 0.03 0.02 -0.04 7.59 7.62 1dx7A1 TRP 28 HZ2 0.01 0.00 0.01 -0.04 7.44 7.42 1dx7A1 TRP 28 HZ3 0.01 -0.01 0.01 -0.04 7.13 7.10 1dx7A1 TRP 28 HH2 0.01 -0.00 0.01 -0.04 7.19 7.17 1dx7A1 LEU 29 H 0.15 0.33 -1.07 -0.55 8.37 7.23 1dx7A1 LEU 29 HA -0.04 0.12 0.76 -0.75 4.35 4.43 1dx7A1 LEU 29 HB2 0.06 0.01 0.03 -0.04 1.64 1.70 1dx7A1 LEU 29 HB3 0.07 0.10 0.27 -0.04 1.64 2.04 1dx7A1 LEU 29 HG 0.34 0.02 -0.29 -0.04 1.64 1.68 1dx7A1 LEU 29 HD13 0.08 -0.01 -0.00 -0.04 0.93 0.96 1dx7A1 LEU 29 HD23 -0.06 -0.01 0.06 -0.04 0.89 0.84 1dx7A1 PHE 30 H 0.23 0.66 0.22 -0.55 8.34 8.89 1dx7A1 PHE 30 HA -0.06 0.00 0.53 -0.75 4.62 4.33 1dx7A1 PHE 30 HB2 -0.01 0.15 0.20 -0.04 3.15 3.45 1dx7A1 PHE 30 HB3 -0.02 0.01 0.09 -0.04 3.06 3.11 1dx7A1 PHE 30 HD2 -0.03 -0.03 -0.04 -0.04 7.28 7.15 1dx7A1 PHE 30 HE2 -0.03 0.01 0.00 -0.04 7.38 7.33 1dx7A1 PHE 30 HZ -0.03 0.01 0.01 -0.04 7.32 7.27 1dx7A1 SER 31 H 0.07 0.16 -0.78 -0.55 8.46 7.36 1dx7A1 SER 31 HA 0.01 0.13 0.71 -0.75 4.49 4.59 1dx7A1 SER 31 HB2 0.14 -0.01 0.06 -0.04 3.95 4.09 1dx7A1 SER 31 HB3 0.18 0.16 0.14 -0.04 3.93 4.37 1dx7A1 ALA 32 H -0.17 0.25 -0.39 -0.55 8.40 7.54 1dx7A1 ALA 32 HA -0.26 0.17 0.86 -0.75 4.34 4.36 1dx7A1 ALA 32 HB3 -0.65 0.03 0.14 -0.04 1.41 0.90 1dx7A1 VAL 33 H -0.17 0.60 0.24 -0.55 8.24 8.36 1dx7A1 VAL 33 HA -0.15 0.04 0.39 -0.75 4.13 3.66 1dx7A1 VAL 33 HB -0.21 -0.03 0.13 -0.04 2.12 1.97 1dx7A1 VAL 33 HG13 -0.16 -0.01 -0.05 -0.04 0.97 0.71 1dx7A1 VAL 33 HG23 -0.05 0.02 0.09 -0.04 0.95 0.96 1dx7A1 ALA 34 H -0.24 0.19 -0.41 -0.55 8.40 7.39 1dx7A1 ALA 34 HA -0.33 0.02 0.36 -0.75 4.34 3.64 1dx7A1 ALA 34 HB3 -0.29 0.04 0.02 -0.04 1.41 1.14 1dx7A1 ILE 35 H -0.23 0.19 -0.46 -0.55 8.25 7.20 1dx7A1 ILE 35 HA -0.26 -0.01 0.31 -0.75 4.18 3.46 1dx7A1 ILE 35 HB -0.11 0.07 0.00 -0.04 1.89 1.81 1dx7A1 ILE 35 HG12 -0.12 -0.07 0.09 -0.04 1.49 1.35 1dx7A1 ILE 35 HG13 -0.17 -0.15 0.06 -0.04 1.21 0.91 1dx7A1 ILE 35 HG23 -0.02 -0.02 0.08 -0.04 0.93 0.93 1dx7A1 ILE 35 HD13 -0.06 -0.04 0.16 -0.04 0.88 0.90 1dx7A1 VAL 36 H -0.17 0.39 -0.84 -0.55 8.24 7.07 1dx7A1 VAL 36 HA -0.05 -0.09 0.58 -0.75 4.13 3.82 1dx7A1 VAL 36 HB -0.11 0.17 0.25 -0.04 2.12 2.39 1dx7A1 VAL 36 HG13 -0.02 -0.06 0.06 -0.04 0.97 0.91 1dx7A1 VAL 36 HG23 -0.11 0.04 0.02 -0.04 0.95 0.86 1dx7A1 ALA 37 H -0.18 0.58 0.21 -0.55 8.40 8.47 1dx7A1 ALA 37 HA -0.11 -0.05 0.30 -0.75 4.34 3.73 1dx7A1 ALA 37 HB3 -0.14 -0.02 0.10 -0.04 1.41 1.31 1dx7A1 HIS 38 H -0.13 0.41 -0.74 -0.55 8.41 7.40 1dx7A1 HIS 38 HA -0.23 0.04 0.55 -0.75 4.63 4.23 1dx7A1 HIS 38 HB2 -0.02 0.17 0.13 -0.04 3.26 3.50 1dx7A1 HIS 38 HB3 0.04 -0.05 0.02 -0.04 3.20 3.17 1dx7A1 HIS 38 HD2 -0.09 -0.01 -0.35 -0.04 6.97 6.47 1dx7A1 HIS 38 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.63 1dx7A1 LEU 39 H 0.02 0.46 0.12 -0.55 8.37 8.42 1dx7A1 LEU 39 HA 0.10 0.10 0.68 -0.75 4.35 4.48 1dx7A1 LEU 39 HB2 0.02 -0.14 0.25 -0.04 1.64 1.74 1dx7A1 LEU 39 HB3 0.05 -0.01 0.04 -0.04 1.64 1.68 1dx7A1 LEU 39 HG 0.05 0.28 0.20 -0.04 1.64 2.14 1dx7A1 LEU 39 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.83 1dx7A1 LEU 39 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 1dx7A1 ALA 40 H 0.02 0.13 0.26 -0.55 8.40 8.26 1dx7A1 ALA 40 HA 0.20 -0.01 0.30 -0.75 4.34 4.08 1dx7A1 ALA 40 HB3 0.04 0.02 -0.09 -0.04 1.41 1.33 1dx7A1 VAL 41 H -0.10 0.25 -0.99 -0.55 8.24 6.85 1dx7A1 VAL 41 HA -0.02 0.02 0.54 -0.75 4.13 3.91 1dx7A1 VAL 41 HB -0.58 0.19 0.12 -0.04 2.12 1.82 1dx7A1 VAL 41 HG13 -0.28 -0.04 -0.04 -0.04 0.97 0.57 1dx7A1 VAL 41 HG23 -0.14 -0.07 0.07 -0.04 0.95 0.76 1dx7A1 TYR 42 H -0.26 0.38 0.02 -0.55 8.29 7.87 1dx7A1 TYR 42 HA 0.09 0.05 0.62 -0.75 4.56 4.57 1dx7A1 TYR 42 HB2 0.06 0.06 0.21 -0.04 3.06 3.34 1dx7A1 TYR 42 HB3 0.05 -0.09 0.23 -0.04 2.98 3.13 1dx7A1 TYR 42 HD2 0.04 0.01 0.01 -0.04 7.15 7.17 1dx7A1 TYR 42 HE2 -0.02 -0.06 0.02 -0.04 6.85 6.76 1dx7A1 ILE 43 H 0.20 0.23 -0.91 -0.55 8.25 7.22 1dx7A1 ILE 43 HA 0.08 0.14 0.82 -0.75 4.18 4.47 1dx7A1 ILE 43 HB 0.17 -0.00 -0.22 -0.04 1.89 1.79 1dx7A1 ILE 43 HG12 0.04 0.02 -0.10 -0.04 1.49 1.40 1dx7A1 ILE 43 HG13 0.09 0.05 -0.38 -0.04 1.21 0.94 1dx7A1 ILE 43 HG23 -0.09 -0.01 -0.13 -0.04 0.93 0.66 1dx7A1 ILE 43 HD13 0.03 -0.05 -0.15 -0.04 0.88 0.66 1dx7A1 TRP 44 H 0.42 0.30 -0.09 -0.55 7.97 8.06 1dx7A1 TRP 44 HA 0.36 0.12 0.56 -0.75 4.62 4.91 1dx7A1 TRP 44 HB2 0.11 0.14 0.20 -0.04 3.23 3.65 1dx7A1 TRP 44 HB3 0.19 -0.06 0.14 -0.04 3.23 3.47 1dx7A1 TRP 44 HD1 0.06 0.19 0.09 -0.04 7.22 7.52 1dx7A1 TRP 44 HE1 0.06 -0.07 -0.00 -0.04 10.20 10.14 1dx7A1 TRP 44 HE3 0.17 0.02 0.06 -0.04 7.59 7.80 1dx7A1 TRP 44 HZ2 0.13 -0.04 -0.00 -0.04 7.44 7.49 1dx7A1 TRP 44 HZ3 0.03 -0.03 0.01 -0.04 7.13 7.11 1dx7A1 TRP 44 HH2 0.17 -0.04 0.00 -0.04 7.19 7.29 1dx7A1 ARG 45 H 0.28 0.03 -0.80 -0.55 8.46 7.41 1dx7A1 ARG 45 HA 0.24 0.06 0.58 -0.75 4.34 4.47 1dx7A1 ARG 45 HB2 0.21 0.05 -0.01 -0.04 1.90 2.10 1dx7A1 ARG 45 HB3 0.15 -0.05 -0.08 -0.04 1.80 1.78 1dx7A1 ARG 45 HG2 0.12 -0.07 -0.00 -0.04 1.67 1.68 1dx7A1 ARG 45 HG3 0.15 -0.00 0.03 -0.04 1.67 1.81 1dx7A1 ARG 45 HD2 0.26 0.11 0.05 -0.04 3.22 3.60 1dx7A1 ARG 45 HD3 0.19 -0.06 0.01 -0.04 3.22 3.31 1dx7A1 PRO 46 HB2 0.04 0.02 -0.07 -0.04 2.28 2.23 1dx7A1 PRO 46 HB3 0.09 -0.03 0.05 -0.04 2.02 2.09 1dx7A1 PRO 46 HG2 -0.01 0.10 0.09 -0.04 2.03 2.17 1dx7A1 PRO 46 HG3 0.07 0.04 0.09 -0.04 2.03 2.18 1dx7A1 PRO 46 HD2 0.14 0.22 -0.37 -0.04 3.68 3.63 1dx7A1 PRO 46 HD3 0.15 0.12 0.02 -0.04 3.65 3.90 1dx7A1 PRO 46 HA 0.17 -0.03 0.53 -0.51 4.44 4.59 1dx7A1 TRP 47 H 0.24 -0.06 0.11 -0.55 7.97 7.71 1dx7A1 TRP 47 HA -0.04 0.16 0.64 -0.75 4.62 4.63 1dx7A1 TRP 47 HB2 -0.02 -0.07 -0.09 -0.04 3.23 3.01 1dx7A1 TRP 47 HB3 -0.03 0.06 -0.08 -0.04 3.23 3.15 1dx7A1 TRP 47 HD1 -0.04 0.00 -0.92 -0.04 7.22 6.22 1dx7A1 TRP 47 HE1 -0.40 -0.03 -0.00 -0.04 10.20 9.73 1dx7A1 TRP 47 HE3 -0.07 0.03 -0.03 -0.04 7.59 7.48 1dx7A1 TRP 47 HZ2 -1.46 -0.03 0.01 -0.04 7.44 5.92 1dx7A1 TRP 47 HZ3 -0.10 -0.05 -0.01 -0.04 7.13 6.93 1dx7A1 TRP 47 HH2 -0.26 -0.05 -0.00 -0.04 7.19 6.83 1dx7A1 PHE 48 H 0.21 0.00 0.10 -0.55 8.34 8.10 1dx7A1 PHE 48 HA 0.07 0.03 0.22 -0.75 4.62 4.20 1dx7A1 PHE 48 HB2 0.03 -0.07 -0.35 -0.04 3.15 2.72 1dx7A1 PHE 48 HB3 0.02 0.11 0.09 -0.04 3.06 3.24 1dx7A1 PHE 48 HD2 0.02 0.00 0.02 -0.04 7.28 7.28 1dx7A1 PHE 48 HE2 0.01 -0.00 0.01 -0.04 7.38 7.36 1dx7A1 PHE 48 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29