============================================================================= 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 18.796 7.606 18.823 -99.200 -91.000 HIS 20 0.900 12.977 6.965 8.659 -99.200 -91.000 TYR 23 0.840 6.645 12.119 7.075 -99.200 -91.000 TRP 28 1.040 8.074 0.770 0.271 -99.200 -91.000 TRP6 28 1.020 10.265 -0.016 0.840 -99.200 -91.000 PHE 30 1.000 0.843 8.881 -2.706 -99.200 -91.000 HIS 38 0.900 6.934 11.429 -11.298 -99.200 -91.000 TYR 42 0.840 9.195 12.154 -15.170 -99.200 -91.000 TRP 44 1.040 6.997 6.397 -23.945 -99.200 -91.000 TRP6 44 1.020 6.075 5.998 -26.120 -99.200 -91.000 TRP 47 1.040 13.643 9.764 -26.156 -99.200 -91.000 TRP6 47 1.020 14.967 8.224 -27.428 -99.200 -91.000 PHE 48 1.000 11.971 14.400 -32.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx7A3 ALA 1 HA 0.00 0.02 0.18 -0.75 4.34 3.79 1dx7A3 ALA 1 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.37 1dx7A3 ASP 2 H 0.00 0.17 0.02 -0.55 8.40 8.04 1dx7A3 ASP 2 HA -0.00 0.27 0.97 -0.75 4.63 5.12 1dx7A3 ASP 2 HB2 -0.00 0.06 0.18 -0.04 2.71 2.91 1dx7A3 ASP 2 HB3 -0.00 -0.25 0.22 -0.04 2.70 2.63 1dx7A3 LYS 3 H 0.00 0.15 0.18 -0.55 8.42 8.20 1dx7A3 LYS 3 HA 0.01 0.00 0.39 -0.75 4.32 3.97 1dx7A3 LYS 3 HB2 0.01 0.14 -0.56 -0.04 1.87 1.42 1dx7A3 LYS 3 HB3 0.01 0.04 0.16 -0.04 1.79 1.96 1dx7A3 LYS 3 HG2 0.01 -0.04 0.10 -0.04 1.46 1.49 1dx7A3 LYS 3 HG3 0.01 -0.05 0.07 -0.04 1.46 1.45 1dx7A3 LYS 3 HD2 0.01 0.00 -0.01 -0.04 1.69 1.64 1dx7A3 LYS 3 HD3 0.01 0.08 -0.09 -0.04 1.68 1.64 1dx7A3 LYS 3 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 1dx7A3 LYS 3 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1dx7A3 SER 4 H 0.01 0.06 -0.64 -0.55 8.46 7.34 1dx7A3 SER 4 HA 0.02 0.14 0.44 -0.75 4.49 4.35 1dx7A3 SER 4 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 1dx7A3 SER 4 HB3 -0.00 0.01 -0.09 -0.04 3.93 3.81 1dx7A3 ASP 5 H 0.01 0.00 -0.22 -0.55 8.40 7.65 1dx7A3 ASP 5 HA 0.00 0.11 0.38 -0.75 4.63 4.37 1dx7A3 ASP 5 HB2 0.00 -0.07 0.10 -0.04 2.71 2.70 1dx7A3 ASP 5 HB3 0.03 0.05 -0.08 -0.04 2.70 2.67 1dx7A3 LEU 6 H 0.04 0.10 -0.49 -0.55 8.37 7.47 1dx7A3 LEU 6 HA 0.06 0.02 0.35 -0.75 4.35 4.03 1dx7A3 LEU 6 HB2 0.03 0.05 0.17 -0.04 1.64 1.84 1dx7A3 LEU 6 HB3 0.03 0.02 0.01 -0.04 1.64 1.66 1dx7A3 LEU 6 HG 0.03 -0.19 0.03 -0.04 1.64 1.47 1dx7A3 LEU 6 HD13 0.02 0.04 0.12 -0.04 0.93 1.07 1dx7A3 LEU 6 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1dx7A3 GLY 7 H 0.04 0.23 -0.06 -0.55 8.43 8.10 1dx7A3 GLY 7 HA2 0.05 0.04 0.27 -0.51 4.01 3.86 1dx7A3 GLY 7 HA3 0.03 -0.01 0.27 -0.51 4.01 3.80 1dx7A3 TYR 8 H 0.17 0.19 -0.67 -0.55 8.29 7.43 1dx7A3 TYR 8 HA -0.00 -0.05 0.41 -0.75 4.56 4.16 1dx7A3 TYR 8 HB2 -0.00 -0.02 0.11 -0.04 3.06 3.11 1dx7A3 TYR 8 HB3 -0.00 0.24 0.23 -0.04 2.98 3.41 1dx7A3 TYR 8 HD2 -0.00 -0.00 0.10 -0.04 7.15 7.21 1dx7A3 TYR 8 HE2 -0.00 -0.01 -0.00 -0.04 6.85 6.79 1dx7A3 THR 9 H 0.38 0.37 0.20 -0.55 8.28 8.68 1dx7A3 THR 9 HA 0.01 -0.03 0.34 -0.75 4.39 3.96 1dx7A3 THR 9 HB 0.07 0.13 0.27 -0.04 4.32 4.74 1dx7A3 THR 9 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.00 1dx7A3 GLY 10 H -0.05 0.12 0.17 -0.55 8.43 8.12 1dx7A3 GLY 10 HA2 -0.06 0.04 0.36 -0.51 4.01 3.84 1dx7A3 GLY 10 HA3 -0.08 -0.04 0.39 -0.51 4.01 3.77 1dx7A3 LEU 11 H -0.11 0.31 -0.28 -0.55 8.37 7.75 1dx7A3 LEU 11 HA -0.07 -0.08 0.44 -0.75 4.35 3.88 1dx7A3 LEU 11 HB2 -0.04 -0.12 0.18 -0.04 1.64 1.61 1dx7A3 LEU 11 HB3 -0.07 0.66 0.46 -0.04 1.64 2.65 1dx7A3 LEU 11 HG -0.17 -0.04 -0.12 -0.04 1.64 1.27 1dx7A3 LEU 11 HD13 -0.03 -0.06 -0.03 -0.04 0.93 0.77 1dx7A3 LEU 11 HD23 0.04 0.06 -0.09 -0.04 0.89 0.86 1dx7A3 THR 12 H -0.48 0.78 -0.13 -0.55 8.28 7.90 1dx7A3 THR 12 HA -0.30 -0.10 0.39 -0.75 4.39 3.62 1dx7A3 THR 12 HB -0.49 -0.06 0.05 -0.04 4.32 3.78 1dx7A3 THR 12 HG23 -0.07 -0.03 -0.09 -0.04 1.22 1.00 1dx7A3 ASP 13 H -0.20 0.26 -0.17 -0.55 8.40 7.74 1dx7A3 ASP 13 HA -0.04 -0.05 0.32 -0.75 4.63 4.10 1dx7A3 ASP 13 HB2 -0.07 0.30 0.21 -0.04 2.71 3.10 1dx7A3 ASP 13 HB3 -0.04 -0.02 0.01 -0.04 2.70 2.62 1dx7A3 GLU 14 H -0.07 0.57 -0.40 -0.55 8.60 8.14 1dx7A3 GLU 14 HA -0.01 0.07 0.85 -0.75 4.29 4.44 1dx7A3 GLU 14 HB2 -0.04 0.08 0.18 -0.04 2.09 2.28 1dx7A3 GLU 14 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.94 1dx7A3 GLU 14 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 1dx7A3 GLU 14 HG3 -0.01 -0.03 0.11 -0.04 2.34 2.37 1dx7A3 GLN 15 H -0.07 0.68 0.31 -0.55 8.47 8.85 1dx7A3 GLN 15 HA -0.01 0.03 0.58 -0.75 4.36 4.20 1dx7A3 GLN 15 HB2 -0.01 0.02 0.08 -0.04 2.15 2.19 1dx7A3 GLN 15 HB3 -0.06 0.03 0.06 -0.04 2.02 2.00 1dx7A3 GLN 15 HG2 0.06 -0.02 -0.09 -0.04 2.40 2.31 1dx7A3 GLN 15 HG3 0.00 -0.04 -0.30 -0.04 2.39 2.02 1dx7A3 GLN 15 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 1dx7A3 GLN 15 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 1dx7A3 ALA 16 H -0.06 0.98 0.13 -0.55 8.40 8.90 1dx7A3 ALA 16 HA -0.07 0.02 0.31 -0.75 4.34 3.85 1dx7A3 ALA 16 HB3 0.02 0.03 -0.21 -0.04 1.41 1.21 1dx7A3 GLN 17 H -0.01 0.26 -1.14 -0.55 8.47 7.04 1dx7A3 GLN 17 HA 0.11 -0.20 0.76 -0.75 4.36 4.29 1dx7A3 GLN 17 HB2 0.02 0.33 0.33 -0.04 2.15 2.79 1dx7A3 GLN 17 HB3 0.04 -0.19 0.18 -0.04 2.02 2.02 1dx7A3 GLN 17 HG2 0.07 -0.19 0.11 -0.04 2.40 2.36 1dx7A3 GLN 17 HG3 0.04 0.35 0.15 -0.04 2.39 2.88 1dx7A3 GLN 17 HE21 0.02 -0.04 0.04 -0.04 6.97 6.95 1dx7A3 GLN 17 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.66 1dx7A3 GLU 18 H -0.00 0.37 0.06 -0.55 8.60 8.48 1dx7A3 GLU 18 HA 0.03 -0.03 0.41 -0.75 4.29 3.95 1dx7A3 GLU 18 HB2 0.00 0.05 0.35 -0.04 2.09 2.45 1dx7A3 GLU 18 HB3 0.02 -0.01 0.00 -0.04 1.99 1.95 1dx7A3 GLU 18 HG2 0.02 -0.01 0.07 -0.04 2.34 2.38 1dx7A3 GLU 18 HG3 0.02 -0.02 0.12 -0.04 2.34 2.41 1dx7A3 LEU 19 H -0.04 0.21 -0.87 -0.55 8.37 7.13 1dx7A3 LEU 19 HA 0.16 0.16 0.83 -0.75 4.35 4.76 1dx7A3 LEU 19 HB2 -0.38 0.07 -0.08 -0.04 1.64 1.21 1dx7A3 LEU 19 HB3 -0.19 -0.03 0.08 -0.04 1.64 1.46 1dx7A3 LEU 19 HG -0.10 -0.02 -0.06 -0.04 1.64 1.41 1dx7A3 LEU 19 HD13 0.02 -0.02 -0.34 -0.04 0.93 0.55 1dx7A3 LEU 19 HD23 -0.09 -0.04 -0.08 -0.04 0.89 0.65 1dx7A3 HIS 20 H 0.08 0.08 -0.10 -0.55 8.41 7.92 1dx7A3 HIS 20 HA 0.12 0.04 1.10 -0.75 4.63 5.13 1dx7A3 HIS 20 HB2 0.05 0.19 0.32 -0.04 3.26 3.78 1dx7A3 HIS 20 HB3 0.07 -0.02 0.06 -0.04 3.20 3.27 1dx7A3 HIS 20 HD2 0.03 0.15 0.01 -0.04 6.97 7.11 1dx7A3 HIS 20 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 1dx7A3 SER 21 H 0.16 0.08 0.26 -0.55 8.46 8.42 1dx7A3 SER 21 HA 0.07 0.04 0.33 -0.75 4.49 4.17 1dx7A3 SER 21 HB2 0.05 -0.07 0.19 -0.04 3.95 4.08 1dx7A3 SER 21 HB3 0.03 0.05 0.05 -0.04 3.93 4.01 1dx7A3 VAL 22 H 0.07 0.22 -0.09 -0.55 8.24 7.88 1dx7A3 VAL 22 HA 0.01 0.00 0.31 -0.75 4.13 3.71 1dx7A3 VAL 22 HB 0.02 -0.03 0.08 -0.04 2.12 2.15 1dx7A3 VAL 22 HG13 0.11 0.01 -0.11 -0.04 0.97 0.93 1dx7A3 VAL 22 HG23 -0.05 0.00 -0.13 -0.04 0.95 0.73 1dx7A3 TYR 23 H 0.22 0.03 -0.71 -0.55 8.29 7.28 1dx7A3 TYR 23 HA 0.04 0.03 0.44 -0.75 4.56 4.32 1dx7A3 TYR 23 HB2 0.07 -0.14 -0.29 -0.04 3.06 2.66 1dx7A3 TYR 23 HB3 0.14 0.01 0.20 -0.04 2.98 3.29 1dx7A3 TYR 23 HD2 0.03 0.01 -0.02 -0.04 7.15 7.14 1dx7A3 TYR 23 HE2 0.01 -0.02 -0.00 -0.04 6.85 6.79 1dx7A3 MET 24 H 0.36 0.15 0.24 -0.55 8.47 8.67 1dx7A3 MET 24 HA 0.21 -0.03 0.30 -0.75 4.52 4.24 1dx7A3 MET 24 HB2 0.14 -0.10 0.22 -0.04 2.15 2.36 1dx7A3 MET 24 HB3 0.12 -0.00 -0.15 -0.04 2.03 1.96 1dx7A3 MET 24 HG2 0.13 -0.01 0.05 -0.04 2.63 2.76 1dx7A3 MET 24 HG3 -0.04 0.02 0.07 -0.04 2.56 2.57 1dx7A3 MET 24 HE3 -0.96 0.00 0.00 -0.04 2.10 1.11 1dx7A3 SER 25 H 0.15 0.61 -0.86 -0.55 8.46 7.81 1dx7A3 SER 25 HA 0.09 -0.03 0.51 -0.75 4.49 4.30 1dx7A3 SER 25 HB2 0.03 -0.06 0.15 -0.04 3.95 4.03 1dx7A3 SER 25 HB3 0.04 0.12 0.20 -0.04 3.93 4.25 1dx7A3 GLY 26 H 0.06 0.52 0.16 -0.55 8.43 8.63 1dx7A3 GLY 26 HA2 0.01 0.07 0.42 -0.51 4.01 3.99 1dx7A3 GLY 26 HA3 0.09 -0.01 0.51 -0.51 4.01 4.10 1dx7A3 LEU 27 H 0.17 0.47 -0.75 -0.55 8.37 7.72 1dx7A3 LEU 27 HA 0.14 0.07 0.69 -0.75 4.35 4.50 1dx7A3 LEU 27 HB2 0.23 0.13 -0.24 -0.04 1.64 1.72 1dx7A3 LEU 27 HB3 0.16 -0.02 -0.05 -0.04 1.64 1.68 1dx7A3 LEU 27 HG 0.12 -0.03 -0.03 -0.04 1.64 1.67 1dx7A3 LEU 27 HD13 0.15 0.04 -0.19 -0.04 0.93 0.89 1dx7A3 LEU 27 HD23 0.27 -0.01 -0.07 -0.04 0.89 1.04 1dx7A3 TRP 28 H 0.32 0.46 -0.23 -0.55 7.97 7.98 1dx7A3 TRP 28 HA 0.04 0.07 0.63 -0.75 4.62 4.61 1dx7A3 TRP 28 HB2 0.02 0.10 0.19 -0.04 3.23 3.50 1dx7A3 TRP 28 HB3 0.03 0.11 0.28 -0.04 3.23 3.61 1dx7A3 TRP 28 HD1 0.02 -0.01 -0.57 -0.04 7.22 6.62 1dx7A3 TRP 28 HE1 0.00 -0.03 -0.02 -0.04 10.20 10.12 1dx7A3 TRP 28 HE3 -0.02 0.03 0.00 -0.04 7.59 7.56 1dx7A3 TRP 28 HZ2 -0.00 -0.01 -0.00 -0.04 7.44 7.38 1dx7A3 TRP 28 HZ3 -0.02 -0.02 -0.01 -0.04 7.13 7.04 1dx7A3 TRP 28 HH2 -0.01 -0.01 -0.00 -0.04 7.19 7.12 1dx7A3 LEU 29 H 0.32 0.26 -0.24 -0.55 8.37 8.16 1dx7A3 LEU 29 HA 0.27 0.14 0.61 -0.75 4.35 4.62 1dx7A3 LEU 29 HB2 0.18 0.02 0.09 -0.04 1.64 1.89 1dx7A3 LEU 29 HB3 0.24 0.12 0.16 -0.04 1.64 2.11 1dx7A3 LEU 29 HG 0.38 0.03 -0.30 -0.04 1.64 1.70 1dx7A3 LEU 29 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 1dx7A3 LEU 29 HD23 0.26 0.01 0.04 -0.04 0.89 1.16 1dx7A3 PHE 30 H 0.39 0.36 -0.11 -0.55 8.34 8.43 1dx7A3 PHE 30 HA 0.00 -0.01 0.50 -0.75 4.62 4.35 1dx7A3 PHE 30 HB2 0.04 0.19 0.20 -0.04 3.15 3.53 1dx7A3 PHE 30 HB3 0.01 0.01 0.07 -0.04 3.06 3.11 1dx7A3 PHE 30 HD2 0.02 -0.01 0.05 -0.04 7.28 7.30 1dx7A3 PHE 30 HE2 0.01 0.01 0.02 -0.04 7.38 7.37 1dx7A3 PHE 30 HZ 0.01 0.01 0.01 -0.04 7.32 7.30 1dx7A3 SER 31 H 0.09 0.13 -1.11 -0.55 8.46 7.02 1dx7A3 SER 31 HA -0.03 0.09 0.56 -0.75 4.49 4.36 1dx7A3 SER 31 HB2 -0.05 0.26 0.15 -0.04 3.95 4.26 1dx7A3 SER 31 HB3 -0.26 0.10 0.06 -0.04 3.93 3.79 1dx7A3 ALA 32 H -0.05 0.25 -0.52 -0.55 8.40 7.52 1dx7A3 ALA 32 HA -0.10 0.20 0.90 -0.75 4.34 4.58 1dx7A3 ALA 32 HB3 -0.03 0.05 0.08 -0.04 1.41 1.46 1dx7A3 VAL 33 H -0.12 0.47 0.21 -0.55 8.24 8.25 1dx7A3 VAL 33 HA -0.13 0.10 0.48 -0.75 4.13 3.83 1dx7A3 VAL 33 HB -0.42 0.00 0.11 -0.04 2.12 1.76 1dx7A3 VAL 33 HG13 -0.22 -0.00 -0.00 -0.04 0.97 0.71 1dx7A3 VAL 33 HG23 -0.15 0.03 0.04 -0.04 0.95 0.83 1dx7A3 ALA 34 H -0.19 0.26 -0.17 -0.55 8.40 7.75 1dx7A3 ALA 34 HA -0.31 0.05 0.40 -0.75 4.34 3.73 1dx7A3 ALA 34 HB3 -0.11 0.02 0.08 -0.04 1.41 1.36 1dx7A3 ILE 35 H -0.16 0.12 -0.69 -0.55 8.25 6.98 1dx7A3 ILE 35 HA -0.12 0.06 0.31 -0.75 4.18 3.68 1dx7A3 ILE 35 HB -0.08 0.09 -0.04 -0.04 1.89 1.83 1dx7A3 ILE 35 HG12 -0.11 -0.27 -0.34 -0.04 1.49 0.73 1dx7A3 ILE 35 HG13 -0.10 0.08 0.16 -0.04 1.21 1.30 1dx7A3 ILE 35 HG23 -0.06 -0.01 0.02 -0.04 0.93 0.83 1dx7A3 ILE 35 HD13 -0.08 -0.05 -0.12 -0.04 0.88 0.59 1dx7A3 VAL 36 H -0.13 0.30 -0.49 -0.55 8.24 7.37 1dx7A3 VAL 36 HA -0.03 0.02 0.61 -0.75 4.13 3.98 1dx7A3 VAL 36 HB -0.08 0.07 0.10 -0.04 2.12 2.17 1dx7A3 VAL 36 HG13 -0.03 -0.03 0.10 -0.04 0.97 0.97 1dx7A3 VAL 36 HG23 -0.06 0.00 0.06 -0.04 0.95 0.91 1dx7A3 ALA 37 H -0.21 0.36 -0.42 -0.55 8.40 7.59 1dx7A3 ALA 37 HA -0.03 0.04 0.57 -0.75 4.34 4.17 1dx7A3 ALA 37 HB3 -0.23 0.02 0.13 -0.04 1.41 1.28 1dx7A3 HIS 38 H -0.15 0.29 -0.46 -0.55 8.41 7.54 1dx7A3 HIS 38 HA 0.55 0.11 0.78 -0.75 4.63 5.32 1dx7A3 HIS 38 HB2 -0.26 0.03 0.08 -0.04 3.26 3.08 1dx7A3 HIS 38 HB3 -1.31 -0.06 0.18 -0.04 3.20 1.98 1dx7A3 HIS 38 HD2 -0.19 -0.04 -0.12 -0.04 6.97 6.58 1dx7A3 HIS 38 HE1 0.11 -0.03 -0.06 -0.04 7.75 7.73 1dx7A3 LEU 39 H 0.10 0.21 -0.54 -0.55 8.37 7.59 1dx7A3 LEU 39 HA 0.10 0.15 0.59 -0.75 4.35 4.44 1dx7A3 LEU 39 HB2 0.07 -0.04 0.20 -0.04 1.64 1.82 1dx7A3 LEU 39 HB3 0.03 0.13 0.17 -0.04 1.64 1.92 1dx7A3 LEU 39 HG 0.01 0.09 0.38 -0.04 1.64 2.07 1dx7A3 LEU 39 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.87 1dx7A3 LEU 39 HD23 0.01 0.01 0.11 -0.04 0.89 0.99 1dx7A3 ALA 40 H 0.09 0.20 0.11 -0.55 8.40 8.26 1dx7A3 ALA 40 HA 0.34 0.05 0.27 -0.75 4.34 4.25 1dx7A3 ALA 40 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 1dx7A3 VAL 41 H 0.18 -0.05 -1.50 -0.55 8.24 6.32 1dx7A3 VAL 41 HA 0.07 0.13 0.51 -0.75 4.13 4.08 1dx7A3 VAL 41 HB 0.20 0.03 -0.03 -0.04 2.12 2.28 1dx7A3 VAL 41 HG13 -0.01 -0.00 -0.01 -0.04 0.97 0.91 1dx7A3 VAL 41 HG23 0.10 -0.04 -0.21 -0.04 0.95 0.75 1dx7A3 TYR 42 H 0.46 0.39 -0.11 -0.55 8.29 8.47 1dx7A3 TYR 42 HA 0.10 0.06 0.55 -0.75 4.56 4.52 1dx7A3 TYR 42 HB2 0.08 0.34 0.29 -0.04 3.06 3.72 1dx7A3 TYR 42 HB3 0.04 -0.07 0.06 -0.04 2.98 2.97 1dx7A3 TYR 42 HD2 0.06 -0.05 0.09 -0.04 7.15 7.21 1dx7A3 TYR 42 HE2 0.02 0.01 0.02 -0.04 6.85 6.86 1dx7A3 ILE 43 H 0.30 0.52 -0.07 -0.55 8.25 8.45 1dx7A3 ILE 43 HA 0.06 0.05 0.37 -0.75 4.18 3.90 1dx7A3 ILE 43 HB 0.35 -0.04 -0.09 -0.04 1.89 2.07 1dx7A3 ILE 43 HG12 0.03 -0.01 0.00 -0.04 1.49 1.47 1dx7A3 ILE 43 HG13 0.12 0.02 -0.02 -0.04 1.21 1.29 1dx7A3 ILE 43 HG23 0.05 -0.01 0.02 -0.04 0.93 0.95 1dx7A3 ILE 43 HD13 0.11 -0.03 -0.13 -0.04 0.88 0.79 1dx7A3 TRP 44 H 0.42 0.12 -1.21 -0.55 7.97 6.75 1dx7A3 TRP 44 HA 0.29 0.13 0.83 -0.75 4.62 5.12 1dx7A3 TRP 44 HB2 0.08 0.24 0.10 -0.04 3.23 3.60 1dx7A3 TRP 44 HB3 0.08 -0.10 0.16 -0.04 3.23 3.33 1dx7A3 TRP 44 HD1 0.10 -0.17 -0.28 -0.04 7.22 6.83 1dx7A3 TRP 44 HE1 0.07 -0.09 -0.04 -0.04 10.20 10.11 1dx7A3 TRP 44 HE3 0.04 0.01 0.05 -0.04 7.59 7.64 1dx7A3 TRP 44 HZ2 0.05 -0.04 -0.00 -0.04 7.44 7.41 1dx7A3 TRP 44 HZ3 0.01 -0.04 0.01 -0.04 7.13 7.07 1dx7A3 TRP 44 HH2 0.03 -0.04 0.00 -0.04 7.19 7.14 1dx7A3 ARG 45 H 0.26 0.33 -0.30 -0.55 8.46 8.19 1dx7A3 ARG 45 HA 0.14 0.02 0.35 -0.75 4.34 4.10 1dx7A3 ARG 45 HB2 0.14 0.21 0.15 -0.04 1.90 2.36 1dx7A3 ARG 45 HB3 0.17 -0.00 -0.06 -0.04 1.80 1.87 1dx7A3 ARG 45 HG2 0.02 -0.07 0.08 -0.04 1.67 1.66 1dx7A3 ARG 45 HG3 0.03 -0.03 0.13 -0.04 1.67 1.76 1dx7A3 ARG 45 HD2 -0.12 -0.02 0.03 -0.04 3.22 3.07 1dx7A3 ARG 45 HD3 -0.00 0.11 0.27 -0.04 3.22 3.56 1dx7A3 PRO 46 HB2 0.15 0.01 0.12 -0.04 2.28 2.52 1dx7A3 PRO 46 HB3 0.11 0.02 0.13 -0.04 2.02 2.23 1dx7A3 PRO 46 HG2 0.10 0.02 0.16 -0.04 2.03 2.27 1dx7A3 PRO 46 HG3 0.07 0.02 0.12 -0.04 2.03 2.19 1dx7A3 PRO 46 HD2 0.11 0.10 0.18 -0.04 3.68 4.03 1dx7A3 PRO 46 HD3 0.09 0.13 0.22 -0.04 3.65 4.04 1dx7A3 PRO 46 HA 0.15 0.02 0.56 -0.51 4.44 4.66 1dx7A3 TRP 47 H -0.02 0.18 0.20 -0.55 7.97 7.78 1dx7A3 TRP 47 HA 0.01 0.14 0.60 -0.75 4.62 4.62 1dx7A3 TRP 47 HB2 -0.01 -0.05 0.10 -0.04 3.23 3.22 1dx7A3 TRP 47 HB3 0.01 0.04 -0.39 -0.04 3.23 2.85 1dx7A3 TRP 47 HD1 -0.00 0.28 -0.35 -0.04 7.22 7.11 1dx7A3 TRP 47 HE1 -0.23 0.10 -0.03 -0.04 10.20 10.00 1dx7A3 TRP 47 HE3 -0.04 -0.01 0.10 -0.04 7.59 7.60 1dx7A3 TRP 47 HZ2 -0.19 0.01 -0.02 -0.04 7.44 7.20 1dx7A3 TRP 47 HZ3 -0.05 -0.04 0.02 -0.04 7.13 7.02 1dx7A3 TRP 47 HH2 -0.08 -0.03 -0.01 -0.04 7.19 7.03 1dx7A3 PHE 48 H 0.07 -0.02 0.06 -0.55 8.34 7.90 1dx7A3 PHE 48 HA -1.02 0.15 0.30 -0.75 4.62 3.29 1dx7A3 PHE 48 HB2 -0.41 0.03 0.08 -0.04 3.15 2.81 1dx7A3 PHE 48 HB3 -0.48 0.02 0.11 -0.04 3.06 2.67 1dx7A3 PHE 48 HD2 -0.17 -0.04 0.03 -0.04 7.28 7.06 1dx7A3 PHE 48 HE2 -0.07 0.00 -0.01 -0.04 7.38 7.26 1dx7A3 PHE 48 HZ -0.05 -0.00 -0.01 -0.04 7.32 7.21