============================================================================= 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 -24.024 8.630 0.664 -99.200 -91.000 HIS 20 0.900 -9.925 8.142 6.435 -99.200 -91.000 TYR 23 0.840 -4.523 11.074 2.894 -99.200 -91.000 TRP 28 1.040 4.356 0.475 0.493 -99.200 -91.000 TRP6 28 1.020 4.630 -1.172 2.209 -99.200 -91.000 PHE 30 1.000 -0.091 8.910 -6.582 -99.200 -91.000 HIS 38 0.900 7.917 10.128 -9.627 -99.200 -91.000 TYR 42 0.840 10.852 12.876 -16.685 -99.200 -91.000 TRP 44 1.040 4.376 5.353 -21.989 -99.200 -91.000 TRP6 44 1.020 2.609 4.638 -23.442 -99.200 -91.000 TRP 47 1.040 9.690 10.288 -26.487 -99.200 -91.000 TRP6 47 1.020 11.405 11.891 -26.001 -99.200 -91.000 PHE 48 1.000 3.291 9.737 -34.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx7A5 ALA 1 HA 0.00 -0.06 0.22 -0.75 4.34 3.75 1dx7A5 ALA 1 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.39 1dx7A5 ASP 2 H 0.00 0.14 0.11 -0.55 8.40 8.10 1dx7A5 ASP 2 HA 0.00 0.07 0.80 -0.75 4.63 4.74 1dx7A5 ASP 2 HB2 0.00 0.03 0.16 -0.04 2.71 2.86 1dx7A5 ASP 2 HB3 0.01 -0.05 0.04 -0.04 2.70 2.66 1dx7A5 LYS 3 H 0.01 0.01 0.23 -0.55 8.42 8.12 1dx7A5 LYS 3 HA 0.02 0.08 0.45 -0.75 4.32 4.11 1dx7A5 LYS 3 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1dx7A5 LYS 3 HB3 0.01 0.34 -0.09 -0.04 1.79 2.01 1dx7A5 LYS 3 HG2 0.01 0.09 -0.19 -0.04 1.46 1.32 1dx7A5 LYS 3 HG3 0.01 -0.15 -0.13 -0.04 1.46 1.15 1dx7A5 LYS 3 HD2 0.01 -0.05 -0.13 -0.04 1.69 1.48 1dx7A5 LYS 3 HD3 0.01 -0.07 -0.56 -0.04 1.68 1.02 1dx7A5 LYS 3 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 1dx7A5 LYS 3 HE3 0.01 0.04 -0.08 -0.04 2.99 2.91 1dx7A5 SER 4 H 0.01 0.26 0.20 -0.55 8.46 8.38 1dx7A5 SER 4 HA 0.03 0.11 0.43 -0.75 4.49 4.31 1dx7A5 SER 4 HB2 0.01 0.06 0.19 -0.04 3.95 4.17 1dx7A5 SER 4 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 1dx7A5 ASP 5 H 0.04 -0.06 -0.60 -0.55 8.40 7.23 1dx7A5 ASP 5 HA 0.17 0.13 0.50 -0.75 4.63 4.68 1dx7A5 ASP 5 HB2 0.04 -0.06 0.06 -0.04 2.71 2.71 1dx7A5 ASP 5 HB3 0.08 0.08 -0.08 -0.04 2.70 2.73 1dx7A5 LEU 6 H 0.05 0.22 -0.08 -0.55 8.37 8.01 1dx7A5 LEU 6 HA 0.03 0.07 0.36 -0.75 4.35 4.05 1dx7A5 LEU 6 HB2 0.02 0.08 0.11 -0.04 1.64 1.81 1dx7A5 LEU 6 HB3 0.01 0.02 0.07 -0.04 1.64 1.71 1dx7A5 LEU 6 HG 0.03 -0.16 0.11 -0.04 1.64 1.58 1dx7A5 LEU 6 HD13 0.01 0.00 0.11 -0.04 0.93 1.01 1dx7A5 LEU 6 HD23 0.01 0.01 0.03 -0.04 0.89 0.91 1dx7A5 GLY 7 H 0.05 0.20 -0.44 -0.55 8.43 7.69 1dx7A5 GLY 7 HA2 0.04 0.08 0.29 -0.51 4.01 3.91 1dx7A5 GLY 7 HA3 0.01 0.08 0.52 -0.51 4.01 4.12 1dx7A5 TYR 8 H 0.16 0.47 -0.05 -0.55 8.29 8.32 1dx7A5 TYR 8 HA -0.00 -0.04 0.34 -0.75 4.56 4.10 1dx7A5 TYR 8 HB2 -0.00 -0.00 0.13 -0.04 3.06 3.15 1dx7A5 TYR 8 HB3 -0.00 0.04 0.26 -0.04 2.98 3.24 1dx7A5 TYR 8 HD2 -0.00 0.00 -0.02 -0.04 7.15 7.09 1dx7A5 TYR 8 HE2 0.00 0.00 -0.03 -0.04 6.85 6.78 1dx7A5 THR 9 H -0.02 0.29 -0.96 -0.55 8.28 7.04 1dx7A5 THR 9 HA -0.37 0.02 0.45 -0.75 4.39 3.75 1dx7A5 THR 9 HB -0.06 0.08 0.13 -0.04 4.32 4.43 1dx7A5 THR 9 HG23 -0.07 -0.02 0.03 -0.04 1.22 1.11 1dx7A5 GLY 10 H -0.07 0.35 -0.02 -0.55 8.43 8.15 1dx7A5 GLY 10 HA2 -0.04 0.03 0.37 -0.51 4.01 3.86 1dx7A5 GLY 10 HA3 -0.07 0.08 0.57 -0.51 4.01 4.08 1dx7A5 LEU 11 H -0.03 0.49 0.12 -0.55 8.37 8.41 1dx7A5 LEU 11 HA -0.01 0.01 0.33 -0.75 4.35 3.92 1dx7A5 LEU 11 HB2 0.02 -0.00 0.08 -0.04 1.64 1.70 1dx7A5 LEU 11 HB3 0.02 0.09 0.02 -0.04 1.64 1.74 1dx7A5 LEU 11 HG 0.06 0.13 -0.32 -0.04 1.64 1.47 1dx7A5 LEU 11 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.88 1dx7A5 LEU 11 HD23 0.15 -0.00 -0.08 -0.04 0.89 0.92 1dx7A5 THR 12 H -0.20 0.27 -0.95 -0.55 8.28 6.85 1dx7A5 THR 12 HA -0.11 -0.08 0.40 -0.75 4.39 3.85 1dx7A5 THR 12 HB -0.42 0.31 0.21 -0.04 4.32 4.38 1dx7A5 THR 12 HG23 -0.18 -0.06 -0.05 -0.04 1.22 0.89 1dx7A5 ASP 13 H -0.13 0.41 0.04 -0.55 8.40 8.17 1dx7A5 ASP 13 HA -0.06 -0.04 0.36 -0.75 4.63 4.13 1dx7A5 ASP 13 HB2 -0.06 0.19 0.22 -0.04 2.71 3.02 1dx7A5 ASP 13 HB3 -0.04 -0.03 -0.03 -0.04 2.70 2.56 1dx7A5 GLU 14 H -0.03 0.35 -0.89 -0.55 8.60 7.48 1dx7A5 GLU 14 HA 0.00 0.05 0.72 -0.75 4.29 4.30 1dx7A5 GLU 14 HB2 -0.01 0.04 0.13 -0.04 2.09 2.22 1dx7A5 GLU 14 HB3 0.01 -0.01 0.04 -0.04 1.99 1.98 1dx7A5 GLU 14 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 1dx7A5 GLU 14 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 1dx7A5 GLN 15 H 0.01 0.77 0.39 -0.55 8.47 9.09 1dx7A5 GLN 15 HA 0.03 0.01 0.54 -0.75 4.36 4.18 1dx7A5 GLN 15 HB2 0.06 0.01 0.15 -0.04 2.15 2.34 1dx7A5 GLN 15 HB3 0.06 -0.02 0.07 -0.04 2.02 2.08 1dx7A5 GLN 15 HG2 0.04 0.01 0.14 -0.04 2.40 2.54 1dx7A5 GLN 15 HG3 0.09 -0.02 -0.07 -0.04 2.39 2.34 1dx7A5 GLN 15 HE21 0.10 0.00 -0.01 -0.04 6.97 7.02 1dx7A5 GLN 15 HE22 0.05 0.00 -0.00 -0.04 7.69 7.69 1dx7A5 ALA 16 H 0.01 0.81 -0.08 -0.55 8.40 8.60 1dx7A5 ALA 16 HA 0.06 0.03 0.32 -0.75 4.34 4.00 1dx7A5 ALA 16 HB3 -0.01 0.04 -0.09 -0.04 1.41 1.30 1dx7A5 GLN 17 H 0.03 0.31 -0.95 -0.55 8.47 7.32 1dx7A5 GLN 17 HA 0.15 -0.12 0.80 -0.75 4.36 4.43 1dx7A5 GLN 17 HB2 0.03 0.33 0.30 -0.04 2.15 2.77 1dx7A5 GLN 17 HB3 0.06 -0.21 0.18 -0.04 2.02 2.01 1dx7A5 GLN 17 HG2 0.03 -0.14 0.10 -0.04 2.40 2.35 1dx7A5 GLN 17 HG3 0.00 0.49 0.19 -0.04 2.39 3.03 1dx7A5 GLN 17 HE21 0.01 0.08 0.08 -0.04 6.97 7.10 1dx7A5 GLN 17 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 1dx7A5 GLU 18 H 0.04 0.38 0.04 -0.55 8.60 8.52 1dx7A5 GLU 18 HA 0.02 -0.05 0.36 -0.75 4.29 3.86 1dx7A5 GLU 18 HB2 0.02 -0.06 0.28 -0.04 2.09 2.29 1dx7A5 GLU 18 HB3 0.02 0.07 0.06 -0.04 1.99 2.10 1dx7A5 GLU 18 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 1dx7A5 GLU 18 HG3 -0.02 0.00 0.13 -0.04 2.34 2.41 1dx7A5 LEU 19 H 0.08 0.11 -0.99 -0.55 8.37 7.03 1dx7A5 LEU 19 HA -0.02 0.16 0.83 -0.75 4.35 4.58 1dx7A5 LEU 19 HB2 0.06 -0.02 0.04 -0.04 1.64 1.67 1dx7A5 LEU 19 HB3 0.04 -0.02 -0.07 -0.04 1.64 1.56 1dx7A5 LEU 19 HG 0.18 0.12 0.07 -0.04 1.64 1.97 1dx7A5 LEU 19 HD13 0.15 -0.04 -0.15 -0.04 0.93 0.85 1dx7A5 LEU 19 HD23 0.10 -0.02 0.00 -0.04 0.89 0.93 1dx7A5 HIS 20 H 0.19 0.01 -0.01 -0.55 8.41 8.05 1dx7A5 HIS 20 HA 0.15 0.15 0.72 -0.75 4.63 4.90 1dx7A5 HIS 20 HB2 0.04 0.32 0.35 -0.04 3.26 3.94 1dx7A5 HIS 20 HB3 0.04 -0.11 0.20 -0.04 3.20 3.28 1dx7A5 HIS 20 HD2 -0.00 -0.05 -0.02 -0.04 6.97 6.85 1dx7A5 HIS 20 HE1 -0.02 -0.00 -0.00 -0.04 7.75 7.69 1dx7A5 SER 21 H 0.18 0.09 0.26 -0.55 8.46 8.45 1dx7A5 SER 21 HA 0.11 -0.02 0.40 -0.75 4.49 4.24 1dx7A5 SER 21 HB2 0.07 -0.01 0.12 -0.04 3.95 4.09 1dx7A5 SER 21 HB3 0.06 0.01 0.01 -0.04 3.93 3.97 1dx7A5 VAL 22 H 0.06 0.29 -0.19 -0.55 8.24 7.86 1dx7A5 VAL 22 HA 0.04 -0.08 0.29 -0.75 4.13 3.63 1dx7A5 VAL 22 HB -0.01 -0.04 0.04 -0.04 2.12 2.07 1dx7A5 VAL 22 HG13 0.01 -0.04 -0.34 -0.04 0.97 0.55 1dx7A5 VAL 22 HG23 -0.12 0.02 -0.22 -0.04 0.95 0.59 1dx7A5 TYR 23 H 0.11 0.12 -0.79 -0.55 8.29 7.17 1dx7A5 TYR 23 HA -0.05 -0.06 0.33 -0.75 4.56 4.02 1dx7A5 TYR 23 HB2 -0.11 0.33 0.33 -0.04 3.06 3.57 1dx7A5 TYR 23 HB3 -0.11 -0.16 0.16 -0.04 2.98 2.83 1dx7A5 TYR 23 HD2 -0.11 0.13 0.10 -0.04 7.15 7.23 1dx7A5 TYR 23 HE2 -0.07 -0.04 0.03 -0.04 6.85 6.73 1dx7A5 MET 24 H 0.16 0.44 0.01 -0.55 8.47 8.53 1dx7A5 MET 24 HA 0.09 0.08 0.58 -0.75 4.52 4.51 1dx7A5 MET 24 HB2 0.09 0.04 0.17 -0.04 2.15 2.41 1dx7A5 MET 24 HB3 0.08 -0.11 0.18 -0.04 2.03 2.14 1dx7A5 MET 24 HG2 0.01 0.02 0.06 -0.04 2.63 2.68 1dx7A5 MET 24 HG3 -0.01 0.01 0.03 -0.04 2.56 2.54 1dx7A5 MET 24 HE3 0.01 0.00 0.01 -0.04 2.10 2.07 1dx7A5 SER 25 H 0.11 0.13 0.14 -0.55 8.46 8.30 1dx7A5 SER 25 HA 0.19 0.03 0.41 -0.75 4.49 4.36 1dx7A5 SER 25 HB2 0.11 0.00 0.10 -0.04 3.95 4.13 1dx7A5 SER 25 HB3 0.09 -0.03 0.05 -0.04 3.93 4.01 1dx7A5 GLY 26 H 0.10 0.33 -0.33 -0.55 8.43 7.99 1dx7A5 GLY 26 HA2 0.06 -0.03 0.41 -0.51 4.01 3.94 1dx7A5 GLY 26 HA3 0.09 -0.07 0.35 -0.51 4.01 3.87 1dx7A5 LEU 27 H 0.14 0.41 -0.70 -0.55 8.37 7.67 1dx7A5 LEU 27 HA 0.16 -0.05 0.45 -0.75 4.35 4.16 1dx7A5 LEU 27 HB2 0.14 0.55 0.44 -0.04 1.64 2.73 1dx7A5 LEU 27 HB3 0.11 -0.15 0.12 -0.04 1.64 1.67 1dx7A5 LEU 27 HG 0.13 -0.15 0.09 -0.04 1.64 1.66 1dx7A5 LEU 27 HD13 0.13 -0.04 0.13 -0.04 0.93 1.11 1dx7A5 LEU 27 HD23 0.11 -0.03 0.08 -0.04 0.89 1.01 1dx7A5 TRP 28 H 0.30 0.42 -0.03 -0.55 7.97 8.11 1dx7A5 TRP 28 HA 0.05 0.01 0.40 -0.75 4.62 4.32 1dx7A5 TRP 28 HB2 0.04 0.02 0.17 -0.04 3.23 3.42 1dx7A5 TRP 28 HB3 0.03 0.04 0.02 -0.04 3.23 3.28 1dx7A5 TRP 28 HD1 0.03 -0.04 0.24 -0.04 7.22 7.41 1dx7A5 TRP 28 HE1 0.02 -0.00 0.03 -0.04 10.20 10.20 1dx7A5 TRP 28 HE3 0.02 0.00 0.02 -0.04 7.59 7.60 1dx7A5 TRP 28 HZ2 0.01 -0.00 0.01 -0.04 7.44 7.42 1dx7A5 TRP 28 HZ3 0.02 -0.01 0.01 -0.04 7.13 7.10 1dx7A5 TRP 28 HH2 0.01 -0.01 0.01 -0.04 7.19 7.16 1dx7A5 LEU 29 H 0.24 0.34 -0.93 -0.55 8.37 7.47 1dx7A5 LEU 29 HA 0.07 0.09 0.75 -0.75 4.35 4.51 1dx7A5 LEU 29 HB2 0.05 -0.05 0.08 -0.04 1.64 1.67 1dx7A5 LEU 29 HB3 0.12 0.09 0.13 -0.04 1.64 1.94 1dx7A5 LEU 29 HG 0.19 0.10 -0.35 -0.04 1.64 1.54 1dx7A5 LEU 29 HD13 0.06 -0.04 0.02 -0.04 0.93 0.94 1dx7A5 LEU 29 HD23 0.07 -0.03 0.02 -0.04 0.89 0.91 1dx7A5 PHE 30 H 0.28 0.61 0.17 -0.55 8.34 8.84 1dx7A5 PHE 30 HA 0.01 -0.01 0.68 -0.75 4.62 4.55 1dx7A5 PHE 30 HB2 0.02 0.13 0.13 -0.04 3.15 3.39 1dx7A5 PHE 30 HB3 0.03 0.06 0.08 -0.04 3.06 3.19 1dx7A5 PHE 30 HD2 0.00 0.02 0.01 -0.04 7.28 7.27 1dx7A5 PHE 30 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.34 1dx7A5 PHE 30 HZ -0.01 0.02 -0.00 -0.04 7.32 7.28 1dx7A5 SER 31 H 0.21 0.42 -0.32 -0.55 8.46 8.21 1dx7A5 SER 31 HA 0.05 0.09 0.55 -0.75 4.49 4.43 1dx7A5 SER 31 HB2 0.14 0.04 0.05 -0.04 3.95 4.13 1dx7A5 SER 31 HB3 0.28 0.10 0.04 -0.04 3.93 4.30 1dx7A5 ALA 32 H 0.04 0.15 -0.56 -0.55 8.40 7.48 1dx7A5 ALA 32 HA -0.02 0.19 0.85 -0.75 4.34 4.60 1dx7A5 ALA 32 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 1dx7A5 VAL 33 H -0.06 0.56 0.18 -0.55 8.24 8.37 1dx7A5 VAL 33 HA -0.12 0.05 0.43 -0.75 4.13 3.73 1dx7A5 VAL 33 HB -0.15 0.01 0.18 -0.04 2.12 2.12 1dx7A5 VAL 33 HG13 -0.09 -0.02 -0.01 -0.04 0.97 0.81 1dx7A5 VAL 33 HG23 -0.00 0.04 0.11 -0.04 0.95 1.06 1dx7A5 ALA 34 H -0.43 0.28 -0.32 -0.55 8.40 7.39 1dx7A5 ALA 34 HA -0.58 0.01 0.41 -0.75 4.34 3.43 1dx7A5 ALA 34 HB3 -0.39 0.02 0.08 -0.04 1.41 1.08 1dx7A5 ILE 35 H -0.32 0.20 -0.48 -0.55 8.25 7.10 1dx7A5 ILE 35 HA -0.55 -0.00 0.30 -0.75 4.18 3.17 1dx7A5 ILE 35 HB -0.12 0.09 0.00 -0.04 1.89 1.82 1dx7A5 ILE 35 HG12 -0.05 -0.05 0.09 -0.04 1.49 1.43 1dx7A5 ILE 35 HG13 -0.11 -0.18 0.01 -0.04 1.21 0.89 1dx7A5 ILE 35 HG23 0.02 -0.02 0.08 -0.04 0.93 0.97 1dx7A5 ILE 35 HD13 0.02 -0.03 0.16 -0.04 0.88 0.99 1dx7A5 VAL 36 H -0.30 0.31 -0.95 -0.55 8.24 6.75 1dx7A5 VAL 36 HA -0.09 -0.08 0.61 -0.75 4.13 3.81 1dx7A5 VAL 36 HB -0.15 0.17 0.23 -0.04 2.12 2.33 1dx7A5 VAL 36 HG13 -0.05 -0.06 0.06 -0.04 0.97 0.88 1dx7A5 VAL 36 HG23 -0.10 0.05 0.07 -0.04 0.95 0.93 1dx7A5 ALA 37 H -0.31 0.58 0.21 -0.55 8.40 8.34 1dx7A5 ALA 37 HA -0.12 -0.05 0.30 -0.75 4.34 3.72 1dx7A5 ALA 37 HB3 -0.11 -0.01 0.11 -0.04 1.41 1.36 1dx7A5 HIS 38 H -0.49 0.40 -0.75 -0.55 8.41 7.02 1dx7A5 HIS 38 HA -0.19 0.05 0.56 -0.75 4.63 4.30 1dx7A5 HIS 38 HB2 0.03 0.09 0.09 -0.04 3.26 3.43 1dx7A5 HIS 38 HB3 0.07 -0.05 0.05 -0.04 3.20 3.22 1dx7A5 HIS 38 HD2 -0.09 -0.07 -0.32 -0.04 6.97 6.43 1dx7A5 HIS 38 HE1 -0.05 -0.01 -0.17 -0.04 7.75 7.48 1dx7A5 LEU 39 H 0.00 0.47 0.13 -0.55 8.37 8.42 1dx7A5 LEU 39 HA 0.23 0.09 0.69 -0.75 4.35 4.61 1dx7A5 LEU 39 HB2 0.05 -0.13 0.26 -0.04 1.64 1.78 1dx7A5 LEU 39 HB3 0.11 -0.02 0.06 -0.04 1.64 1.75 1dx7A5 LEU 39 HG 0.06 0.34 0.24 -0.04 1.64 2.24 1dx7A5 LEU 39 HD13 0.04 -0.03 0.01 -0.04 0.93 0.90 1dx7A5 LEU 39 HD23 0.15 -0.02 -0.04 -0.04 0.89 0.94 1dx7A5 ALA 40 H 0.03 0.12 0.27 -0.55 8.40 8.27 1dx7A5 ALA 40 HA 0.22 -0.01 0.31 -0.75 4.34 4.11 1dx7A5 ALA 40 HB3 -0.04 0.01 -0.08 -0.04 1.41 1.26 1dx7A5 VAL 41 H -0.02 0.30 -0.86 -0.55 8.24 7.11 1dx7A5 VAL 41 HA 0.08 0.02 0.47 -0.75 4.13 3.94 1dx7A5 VAL 41 HB -0.29 0.25 0.15 -0.04 2.12 2.19 1dx7A5 VAL 41 HG13 -0.16 -0.04 -0.08 -0.04 0.97 0.65 1dx7A5 VAL 41 HG23 -0.08 -0.07 0.06 -0.04 0.95 0.82 1dx7A5 TYR 42 H -0.13 0.40 -0.00 -0.55 8.29 8.01 1dx7A5 TYR 42 HA 0.23 -0.02 0.41 -0.75 4.56 4.42 1dx7A5 TYR 42 HB2 0.14 0.08 0.21 -0.04 3.06 3.45 1dx7A5 TYR 42 HB3 0.17 -0.07 0.13 -0.04 2.98 3.16 1dx7A5 TYR 42 HD2 0.13 -0.01 0.10 -0.04 7.15 7.32 1dx7A5 TYR 42 HE2 0.06 -0.07 0.04 -0.04 6.85 6.85 1dx7A5 ILE 43 H 0.30 0.35 -0.94 -0.55 8.25 7.41 1dx7A5 ILE 43 HA 0.19 0.08 0.64 -0.75 4.18 4.33 1dx7A5 ILE 43 HB 0.32 0.05 -0.04 -0.04 1.89 2.18 1dx7A5 ILE 43 HG12 0.08 -0.05 -0.05 -0.04 1.49 1.43 1dx7A5 ILE 43 HG13 0.15 0.01 -0.20 -0.04 1.21 1.13 1dx7A5 ILE 43 HG23 0.10 -0.03 -0.06 -0.04 0.93 0.90 1dx7A5 ILE 43 HD13 0.14 -0.04 -0.27 -0.04 0.88 0.67 1dx7A5 TRP 44 H 0.49 0.39 -0.03 -0.55 7.97 8.29 1dx7A5 TRP 44 HA 0.23 0.08 0.79 -0.75 4.62 4.97 1dx7A5 TRP 44 HB2 0.07 0.11 0.20 -0.04 3.23 3.57 1dx7A5 TRP 44 HB3 0.07 -0.10 0.17 -0.04 3.23 3.33 1dx7A5 TRP 44 HD1 0.07 0.17 0.02 -0.04 7.22 7.44 1dx7A5 TRP 44 HE1 0.04 -0.07 -0.02 -0.04 10.20 10.11 1dx7A5 TRP 44 HE3 0.06 0.01 0.06 -0.04 7.59 7.68 1dx7A5 TRP 44 HZ2 0.03 -0.03 -0.00 -0.04 7.44 7.39 1dx7A5 TRP 44 HZ3 0.05 -0.03 0.02 -0.04 7.13 7.12 1dx7A5 TRP 44 HH2 0.04 -0.04 0.00 -0.04 7.19 7.16 1dx7A5 ARG 45 H 0.54 0.11 -0.52 -0.55 8.46 8.04 1dx7A5 ARG 45 HA -0.02 -0.04 0.29 -0.75 4.34 3.82 1dx7A5 ARG 45 HB2 0.83 0.09 -0.07 -0.04 1.90 2.71 1dx7A5 ARG 45 HB3 -0.95 0.02 -0.02 -0.04 1.80 0.81 1dx7A5 ARG 45 HG2 0.33 0.11 0.02 -0.04 1.67 2.09 1dx7A5 ARG 45 HG3 0.39 -0.05 0.05 -0.04 1.67 2.02 1dx7A5 ARG 45 HD2 -0.13 -0.01 0.06 -0.04 3.22 3.10 1dx7A5 ARG 45 HD3 -0.01 0.00 0.02 -0.04 3.22 3.20 1dx7A5 PRO 46 HB2 -0.26 0.01 0.03 -0.04 2.28 2.03 1dx7A5 PRO 46 HB3 -0.18 0.00 0.10 -0.04 2.02 1.89 1dx7A5 PRO 46 HG2 -0.41 0.02 0.14 -0.04 2.03 1.74 1dx7A5 PRO 46 HG3 -0.21 0.01 0.09 -0.04 2.03 1.88 1dx7A5 PRO 46 HD2 -0.60 0.10 0.18 -0.04 3.68 3.32 1dx7A5 PRO 46 HD3 -0.23 0.12 0.19 -0.04 3.65 3.69 1dx7A5 PRO 46 HA -0.23 0.01 0.54 -0.51 4.44 4.25 1dx7A5 TRP 47 H 0.03 0.03 0.19 -0.55 7.97 7.68 1dx7A5 TRP 47 HA 0.06 0.16 0.83 -0.75 4.62 4.92 1dx7A5 TRP 47 HB2 0.01 -0.05 0.05 -0.04 3.23 3.21 1dx7A5 TRP 47 HB3 0.01 -0.01 -0.01 -0.04 3.23 3.18 1dx7A5 TRP 47 HD1 -0.02 0.02 -0.14 -0.04 7.22 7.03 1dx7A5 TRP 47 HE1 0.06 -0.03 -0.36 -0.04 10.20 9.83 1dx7A5 TRP 47 HE3 0.03 -0.05 0.03 -0.04 7.59 7.56 1dx7A5 TRP 47 HZ2 0.09 0.10 0.00 -0.04 7.44 7.59 1dx7A5 TRP 47 HZ3 0.02 -0.07 0.00 -0.04 7.13 7.04 1dx7A5 TRP 47 HH2 0.03 -0.06 -0.00 -0.04 7.19 7.12 1dx7A5 PHE 48 H 0.36 0.05 0.11 -0.55 8.34 8.31 1dx7A5 PHE 48 HA 0.06 0.04 0.22 -0.75 4.62 4.19 1dx7A5 PHE 48 HB2 0.03 -0.06 -0.21 -0.04 3.15 2.87 1dx7A5 PHE 48 HB3 0.04 0.12 0.01 -0.04 3.06 3.18 1dx7A5 PHE 48 HD2 0.03 0.01 0.04 -0.04 7.28 7.31 1dx7A5 PHE 48 HE2 0.02 -0.00 0.02 -0.04 7.38 7.37 1dx7A5 PHE 48 HZ 0.02 -0.01 0.01 -0.04 7.32 7.30