============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 4 0.840 48.612 43.013 28.696 -99.200 -91.000 PHE 31 1.000 47.952 35.668 31.147 -99.200 -91.000 TYR 34 0.840 46.455 28.538 31.793 -99.200 -91.000 TRP 44 1.040 50.423 34.840 40.711 -99.200 -91.000 TRP6 44 1.020 49.632 34.401 38.500 -99.200 -91.000 TYR 46 0.840 53.004 43.327 33.907 -99.200 -91.000 PHE 53 1.000 50.419 39.715 34.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uwxA1 VAL 5 HA 0.06 0.04 0.04 -0.75 4.13 3.52 1uwxA1 VAL 5 HB 0.04 -0.10 -0.17 -0.04 2.12 1.85 1uwxA1 VAL 5 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 1uwxA1 VAL 5 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 1uwxA1 THR 6 H 0.09 0.39 0.24 -0.55 8.28 8.45 1uwxA1 THR 6 HA -0.06 0.09 0.58 -0.75 4.39 4.26 1uwxA1 THR 6 HB -0.10 0.03 0.15 -0.04 4.32 4.35 1uwxA1 THR 6 HG23 0.05 0.05 -0.28 -0.04 1.22 1.00 1uwxA1 THR 7 H -0.11 0.16 0.14 -0.55 8.28 7.92 1uwxA1 THR 7 HA 0.02 0.16 0.80 -0.75 4.39 4.62 1uwxA1 THR 7 HB -0.04 -0.00 0.17 -0.04 4.32 4.41 1uwxA1 THR 7 HG23 0.05 0.00 -0.10 -0.04 1.22 1.13 1uwxA1 TYR 8 H 0.25 0.60 0.45 -0.55 8.29 9.05 1uwxA1 TYR 8 HA 0.24 0.29 0.98 -0.75 4.56 5.31 1uwxA1 TYR 8 HB2 0.19 -0.07 0.09 -0.04 3.06 3.24 1uwxA1 TYR 8 HB3 0.60 0.04 0.09 -0.04 2.98 3.67 1uwxA1 TYR 8 HD2 0.21 0.07 -0.01 -0.04 7.15 7.37 1uwxA1 TYR 8 HE2 0.12 0.07 -0.17 -0.04 6.85 6.82 1uwxA1 LYS 9 H 0.43 0.63 0.42 -0.55 8.42 9.34 1uwxA1 LYS 9 HA 0.19 0.21 1.13 -0.75 4.32 5.09 1uwxA1 LYS 9 HB2 0.11 -0.04 0.04 -0.04 1.87 1.94 1uwxA1 LYS 9 HB3 0.04 0.02 0.04 -0.04 1.79 1.84 1uwxA1 LYS 9 HG2 0.07 -0.01 -0.11 -0.04 1.46 1.38 1uwxA1 LYS 9 HG3 0.11 -0.03 -0.32 -0.04 1.46 1.18 1uwxA1 LYS 9 HD2 0.04 0.15 -0.04 -0.04 1.69 1.79 1uwxA1 LYS 9 HD3 0.03 -0.04 -0.06 -0.04 1.68 1.57 1uwxA1 LYS 9 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 1uwxA1 LYS 9 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1uwxA1 LEU 10 H -0.22 0.74 0.34 -0.55 8.37 8.69 1uwxA1 LEU 10 HA -0.18 0.16 0.89 -0.75 4.35 4.47 1uwxA1 LEU 10 HB2 -2.01 -0.03 -0.14 -0.04 1.64 -0.57 1uwxA1 LEU 10 HB3 -0.79 -0.04 0.04 -0.04 1.64 0.81 1uwxA1 LEU 10 HG -0.25 -0.00 -0.52 -0.04 1.64 0.83 1uwxA1 LEU 10 HD13 -0.10 0.01 -0.24 -0.04 0.93 0.55 1uwxA1 LEU 10 HD23 -0.12 -0.01 -0.17 -0.04 0.89 0.55 1uwxA1 VAL 11 H -0.05 0.67 0.25 -0.55 8.24 8.56 1uwxA1 VAL 11 HA -0.07 0.21 1.07 -0.75 4.13 4.59 1uwxA1 VAL 11 HB -0.04 0.01 0.23 -0.04 2.12 2.28 1uwxA1 VAL 11 HG13 -0.05 0.00 -0.12 -0.04 0.97 0.77 1uwxA1 VAL 11 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.84 1uwxA1 ILE 12 H -0.06 0.69 0.22 -0.55 8.25 8.55 1uwxA1 ILE 12 HA -0.13 0.25 1.26 -0.75 4.18 4.80 1uwxA1 ILE 12 HB -0.06 0.01 -0.09 -0.04 1.89 1.71 1uwxA1 ILE 12 HG12 0.03 -0.04 -0.32 -0.04 1.49 1.12 1uwxA1 ILE 12 HG13 -0.03 -0.02 -0.33 -0.04 1.21 0.79 1uwxA1 ILE 12 HG23 0.02 -0.01 -0.35 -0.04 0.93 0.55 1uwxA1 ILE 12 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.67 1uwxA1 ASN 13 H -0.13 0.78 0.28 -0.55 8.53 8.91 1uwxA1 ASN 13 HA -0.05 0.19 1.08 -0.75 4.76 5.22 1uwxA1 ASN 13 HB2 -0.09 -0.02 0.26 -0.04 2.88 3.00 1uwxA1 ASN 13 HB3 -0.05 0.04 0.15 -0.04 2.79 2.88 1uwxA1 ASN 13 HD21 -0.05 -0.04 -0.11 -0.04 7.03 6.79 1uwxA1 ASN 13 HD22 -0.07 -0.01 -0.10 -0.04 7.74 7.51 1uwxA1 GLY 14 H -0.04 0.56 0.05 -0.55 8.43 8.46 1uwxA1 GLY 14 HA2 -0.05 0.03 0.60 -0.51 4.01 4.07 1uwxA1 GLY 14 HA3 -0.04 -0.04 0.36 -0.51 4.01 3.78 1uwxA1 LYS 15 H -0.03 0.12 0.18 -0.55 8.42 8.14 1uwxA1 LYS 15 HA -0.02 0.16 0.66 -0.75 4.32 4.37 1uwxA1 LYS 15 HB2 -0.01 -0.06 0.16 -0.04 1.87 1.92 1uwxA1 LYS 15 HB3 -0.01 0.02 0.06 -0.04 1.79 1.81 1uwxA1 LYS 15 HG2 -0.02 0.07 0.09 -0.04 1.46 1.56 1uwxA1 LYS 15 HG3 -0.02 -0.02 0.14 -0.04 1.46 1.52 1uwxA1 LYS 15 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 1uwxA1 LYS 15 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 1uwxA1 LYS 15 HE2 -0.01 0.00 0.10 -0.04 2.99 3.04 1uwxA1 LYS 15 HE3 -0.01 -0.01 0.07 -0.04 2.99 2.99 1uwxA1 THR 16 H -0.02 -0.08 -0.00 -0.55 8.28 7.63 1uwxA1 THR 16 HA -0.01 0.26 0.88 -0.75 4.39 4.76 1uwxA1 THR 16 HB -0.01 0.01 0.05 -0.04 4.32 4.33 1uwxA1 THR 16 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.01 1uwxA1 LEU 17 H -0.02 -0.09 0.01 -0.55 8.37 7.73 1uwxA1 LEU 17 HA -0.00 0.24 0.96 -0.75 4.35 4.79 1uwxA1 LEU 17 HB2 -0.01 0.05 0.01 -0.04 1.64 1.65 1uwxA1 LEU 17 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.59 1uwxA1 LEU 17 HG 0.03 -0.02 -0.28 -0.04 1.64 1.33 1uwxA1 LEU 17 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1uwxA1 LEU 17 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 1uwxA1 LYS 18 H 0.00 0.27 0.14 -0.55 8.42 8.28 1uwxA1 LYS 18 HA -0.02 0.25 0.89 -0.75 4.32 4.69 1uwxA1 LYS 18 HB2 -0.01 -0.03 0.01 -0.04 1.87 1.80 1uwxA1 LYS 18 HB3 -0.01 0.01 0.05 -0.04 1.79 1.80 1uwxA1 LYS 18 HG2 -0.02 0.02 0.02 -0.04 1.46 1.43 1uwxA1 LYS 18 HG3 -0.02 -0.02 -0.62 -0.04 1.46 0.76 1uwxA1 LYS 18 HD2 -0.01 -0.03 -0.14 -0.04 1.69 1.47 1uwxA1 LYS 18 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.52 1uwxA1 LYS 18 HE2 -0.02 0.13 -0.16 -0.04 2.99 2.90 1uwxA1 LYS 18 HE3 -0.01 -0.08 -0.05 -0.04 2.99 2.81 1uwxA1 GLY 19 H -0.02 0.56 0.34 -0.55 8.43 8.76 1uwxA1 GLY 19 HA2 -0.01 0.02 0.29 -0.51 4.01 3.79 1uwxA1 GLY 19 HA3 0.00 0.15 0.94 -0.51 4.01 4.59 1uwxA1 GLU 20 H -0.01 0.31 0.27 -0.55 8.60 8.62 1uwxA1 GLU 20 HA -0.07 0.27 0.90 -0.75 4.29 4.64 1uwxA1 GLU 20 HB2 -0.04 0.06 0.14 -0.04 2.09 2.21 1uwxA1 GLU 20 HB3 -0.03 -0.01 -0.16 -0.04 1.99 1.75 1uwxA1 GLU 20 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 1uwxA1 GLU 20 HG3 -0.02 0.01 -0.27 -0.04 2.34 2.03 1uwxA1 THR 21 H -0.14 0.58 0.42 -0.55 8.28 8.59 1uwxA1 THR 21 HA -0.05 0.09 0.59 -0.75 4.39 4.27 1uwxA1 THR 21 HB -0.20 0.08 -0.13 -0.04 4.32 4.03 1uwxA1 THR 21 HG23 -0.68 0.00 -0.14 -0.04 1.22 0.36 1uwxA1 THR 22 H 0.04 0.23 0.23 -0.55 8.28 8.23 1uwxA1 THR 22 HA 0.32 0.21 0.96 -0.75 4.39 5.12 1uwxA1 THR 22 HB 0.15 0.15 0.19 -0.04 4.32 4.77 1uwxA1 THR 22 HG23 0.06 -0.02 -0.18 -0.04 1.22 1.04 1uwxA1 THR 23 H 0.28 0.61 0.35 -0.55 8.28 8.97 1uwxA1 THR 23 HA 0.03 0.08 0.48 -0.75 4.39 4.23 1uwxA1 THR 23 HB -0.19 0.08 -0.20 -0.04 4.32 3.97 1uwxA1 THR 23 HG23 -0.49 -0.01 -0.16 -0.04 1.22 0.52 1uwxA1 LYS 24 H 0.01 0.19 0.15 -0.55 8.42 8.22 1uwxA1 LYS 24 HA 0.08 0.30 0.98 -0.75 4.32 4.93 1uwxA1 LYS 24 HB2 0.02 -0.02 0.12 -0.04 1.87 1.95 1uwxA1 LYS 24 HB3 0.03 0.03 -0.04 -0.04 1.79 1.77 1uwxA1 LYS 24 HG2 0.02 0.02 -0.19 -0.04 1.46 1.27 1uwxA1 LYS 24 HG3 0.03 -0.05 -0.17 -0.04 1.46 1.24 1uwxA1 LYS 24 HD2 0.01 0.01 -0.07 -0.04 1.69 1.61 1uwxA1 LYS 24 HD3 0.01 0.02 -0.09 -0.04 1.68 1.58 1uwxA1 LYS 24 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 1uwxA1 LYS 24 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1uwxA1 ALA 25 H 0.20 0.64 0.31 -0.55 8.40 9.00 1uwxA1 ALA 25 HA 0.02 0.17 0.77 -0.75 4.34 4.56 1uwxA1 ALA 25 HB3 -0.05 -0.01 -0.09 -0.04 1.41 1.22 1uwxA1 VAL 26 H 0.01 0.12 0.16 -0.55 8.24 7.99 1uwxA1 VAL 26 HA 0.06 0.21 0.47 -0.75 4.13 4.11 1uwxA1 VAL 26 HB -0.01 -0.10 0.16 -0.04 2.12 2.14 1uwxA1 VAL 26 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 1uwxA1 VAL 26 HG23 0.01 0.03 0.05 -0.04 0.95 1.00 1uwxA1 ASP 27 H -0.03 0.07 -0.01 -0.55 8.40 7.88 1uwxA1 ASP 27 HA 0.15 0.28 0.50 -0.75 4.63 4.79 1uwxA1 ASP 27 HB2 -0.01 -0.11 0.14 -0.04 2.71 2.69 1uwxA1 ASP 27 HB3 0.03 0.25 -0.04 -0.04 2.70 2.90 1uwxA1 ALA 28 H -0.07 0.24 0.12 -0.55 8.40 8.14 1uwxA1 ALA 28 HA -0.89 0.13 0.36 -0.75 4.34 3.19 1uwxA1 ALA 28 HB3 -0.30 0.04 0.05 -0.04 1.41 1.16 1uwxA1 ALA 29 H -0.14 0.12 -0.09 -0.55 8.40 7.74 1uwxA1 ALA 29 HA -0.12 0.12 0.39 -0.75 4.34 3.98 1uwxA1 ALA 29 HB3 -0.09 0.04 0.04 -0.04 1.41 1.36 1uwxA1 THR 30 H -0.17 0.10 -0.40 -0.55 8.28 7.26 1uwxA1 THR 30 HA -0.15 0.13 0.55 -0.75 4.39 4.17 1uwxA1 THR 30 HB -0.14 -0.02 0.12 -0.04 4.32 4.24 1uwxA1 THR 30 HG23 -0.10 0.02 -0.02 -0.04 1.22 1.08 1uwxA1 ALA 31 H -0.34 0.43 -0.02 -0.55 8.40 7.93 1uwxA1 ALA 31 HA -0.45 0.04 0.40 -0.75 4.34 3.57 1uwxA1 ALA 31 HB3 -0.48 0.04 0.03 -0.04 1.41 0.96 1uwxA1 GLU 32 H -0.34 0.44 -0.34 -0.55 8.60 7.81 1uwxA1 GLU 32 HA -0.81 0.03 0.30 -0.75 4.29 3.05 1uwxA1 GLU 32 HB2 -0.15 0.02 0.02 -0.04 2.09 1.94 1uwxA1 GLU 32 HB3 -0.22 0.15 0.07 -0.04 1.99 1.95 1uwxA1 GLU 32 HG2 -0.35 0.01 -0.27 -0.04 2.34 1.69 1uwxA1 GLU 32 HG3 -0.48 -0.03 -0.04 -0.04 2.34 1.76 1uwxA1 LYS 33 H -0.25 0.31 -0.22 -0.55 8.42 7.70 1uwxA1 LYS 33 HA -0.21 0.04 0.54 -0.75 4.32 3.93 1uwxA1 LYS 33 HB2 -0.16 0.14 0.17 -0.04 1.87 1.98 1uwxA1 LYS 33 HB3 -0.12 -0.01 0.02 -0.04 1.79 1.63 1uwxA1 LYS 33 HG2 -0.14 -0.01 0.05 -0.04 1.46 1.32 1uwxA1 LYS 33 HG3 -0.17 0.04 0.09 -0.04 1.46 1.38 1uwxA1 LYS 33 HD2 -0.11 -0.02 0.05 -0.04 1.69 1.57 1uwxA1 LYS 33 HD3 -0.09 -0.01 0.02 -0.04 1.68 1.56 1uwxA1 LYS 33 HE2 -0.09 -0.00 0.00 -0.04 2.99 2.85 1uwxA1 LYS 33 HE3 -0.10 0.01 -0.01 -0.04 2.99 2.85 1uwxA1 VAL 34 H -0.26 0.40 -0.17 -0.55 8.24 7.66 1uwxA1 VAL 34 HA -0.09 0.03 0.42 -0.75 4.13 3.74 1uwxA1 VAL 34 HB -0.47 0.14 0.12 -0.04 2.12 1.87 1uwxA1 VAL 34 HG13 -0.14 -0.01 -0.10 -0.04 0.97 0.68 1uwxA1 VAL 34 HG23 -0.16 0.02 0.02 -0.04 0.95 0.80 1uwxA1 PHE 35 H -0.24 0.47 -0.27 -0.55 8.34 7.75 1uwxA1 PHE 35 HA 0.08 0.03 0.32 -0.75 4.62 4.29 1uwxA1 PHE 35 HB2 -0.33 0.07 0.09 -0.04 3.15 2.94 1uwxA1 PHE 35 HB3 0.22 -0.04 -0.08 -0.04 3.06 3.12 1uwxA1 PHE 35 HD2 -0.41 -0.02 -0.21 -0.04 7.28 6.60 1uwxA1 PHE 35 HE2 0.10 0.02 -0.40 -0.04 7.38 7.05 1uwxA1 PHE 35 HZ 0.09 0.08 -0.33 -0.04 7.32 7.12 1uwxA1 LYS 36 H -0.18 0.69 -0.02 -0.55 8.42 8.36 1uwxA1 LYS 36 HA 0.18 0.03 0.47 -0.75 4.32 4.24 1uwxA1 LYS 36 HB2 -0.28 0.07 0.13 -0.04 1.87 1.75 1uwxA1 LYS 36 HB3 -0.20 -0.03 0.03 -0.04 1.79 1.56 1uwxA1 LYS 36 HG2 -1.60 -0.02 0.01 -0.04 1.46 -0.19 1uwxA1 LYS 36 HG3 -1.30 0.06 0.03 -0.04 1.46 0.21 1uwxA1 LYS 36 HD2 -0.49 -0.02 -0.09 -0.04 1.69 1.05 1uwxA1 LYS 36 HD3 -0.44 -0.01 -0.01 -0.04 1.68 1.17 1uwxA1 LYS 36 HE2 -1.15 0.02 -0.01 -0.04 2.99 1.81 1uwxA1 LYS 36 HE3 -1.11 -0.02 -0.04 -0.04 2.99 1.78 1uwxA1 GLN 37 H 0.01 0.47 -0.25 -0.55 8.47 8.16 1uwxA1 GLN 37 HA 0.03 0.03 0.57 -0.75 4.36 4.24 1uwxA1 GLN 37 HB2 -0.01 0.04 0.11 -0.04 2.15 2.24 1uwxA1 GLN 37 HB3 0.03 0.12 0.12 -0.04 2.02 2.25 1uwxA1 GLN 37 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.33 1uwxA1 GLN 37 HG3 0.03 -0.01 -0.11 -0.04 2.39 2.26 1uwxA1 GLN 37 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 1uwxA1 GLN 37 HE22 -0.02 0.02 0.01 -0.04 7.69 7.65 1uwxA1 TYR 38 H 0.26 0.51 -0.15 -0.55 8.29 8.36 1uwxA1 TYR 38 HA 0.08 0.01 0.44 -0.75 4.56 4.33 1uwxA1 TYR 38 HB2 0.15 0.00 0.07 -0.04 3.06 3.24 1uwxA1 TYR 38 HB3 0.24 0.10 0.14 -0.04 2.98 3.42 1uwxA1 TYR 38 HD2 0.10 0.02 -0.17 -0.04 7.15 7.06 1uwxA1 TYR 38 HE2 0.03 -0.02 -0.12 -0.04 6.85 6.70 1uwxA1 ALA 39 H 0.35 0.51 -0.17 -0.55 8.40 8.55 1uwxA1 ALA 39 HA 0.04 0.01 0.38 -0.75 4.34 4.02 1uwxA1 ALA 39 HB3 0.33 0.02 0.03 -0.04 1.41 1.75 1uwxA1 ASN 40 H 0.13 0.56 -0.08 -0.55 8.53 8.59 1uwxA1 ASN 40 HA 0.04 0.03 0.52 -0.75 4.76 4.59 1uwxA1 ASN 40 HB2 0.06 0.06 0.17 -0.04 2.88 3.13 1uwxA1 ASN 40 HB3 0.03 0.07 0.17 -0.04 2.79 3.02 1uwxA1 ASN 40 HD21 0.00 -0.05 -0.07 -0.04 7.03 6.88 1uwxA1 ASN 40 HD22 0.00 0.05 -0.19 -0.04 7.74 7.56 1uwxA1 ASP 41 H -0.03 0.62 -0.19 -0.55 8.40 8.25 1uwxA1 ASP 41 HA -0.04 0.00 0.38 -0.75 4.63 4.22 1uwxA1 ASP 41 HB2 -0.13 0.12 0.06 -0.04 2.71 2.71 1uwxA1 ASP 41 HB3 -0.06 -0.07 0.08 -0.04 2.70 2.60 1uwxA1 ASN 42 H -0.13 0.28 -0.70 -0.55 8.53 7.43 1uwxA1 ASN 42 HA -0.11 0.16 0.88 -0.75 4.76 4.92 1uwxA1 ASN 42 HB2 -0.30 0.12 0.11 -0.04 2.88 2.76 1uwxA1 ASN 42 HB3 -0.14 -0.11 0.11 -0.04 2.79 2.61 1uwxA1 ASN 42 HD21 -0.72 -0.10 -0.07 -0.04 7.03 6.09 1uwxA1 ASN 42 HD22 -0.98 0.51 -0.01 -0.04 7.74 7.22 1uwxA1 GLY 43 H -0.04 0.43 -0.16 -0.55 8.43 8.12 1uwxA1 GLY 43 HA2 -0.01 0.02 0.28 -0.51 4.01 3.79 1uwxA1 GLY 43 HA3 -0.02 0.01 0.37 -0.51 4.01 3.87 1uwxA1 VAL 44 H -0.01 0.58 -0.13 -0.55 8.24 8.13 1uwxA1 VAL 44 HA -0.01 0.09 0.79 -0.75 4.13 4.24 1uwxA1 VAL 44 HB 0.00 -0.01 0.01 -0.04 2.12 2.08 1uwxA1 VAL 44 HG13 -0.08 -0.03 -0.32 -0.04 0.97 0.50 1uwxA1 VAL 44 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 1uwxA1 ASP 45 H 0.00 0.24 0.08 -0.55 8.40 8.17 1uwxA1 ASP 45 HA 0.11 0.11 0.76 -0.75 4.63 4.86 1uwxA1 ASP 45 HB2 0.05 0.02 -0.22 -0.04 2.71 2.52 1uwxA1 ASP 45 HB3 0.03 0.01 0.11 -0.04 2.70 2.80 1uwxA1 GLY 46 H 0.11 0.22 0.06 -0.55 8.43 8.28 1uwxA1 GLY 46 HA2 0.01 0.11 0.58 -0.51 4.01 4.20 1uwxA1 GLY 46 HA3 -0.09 0.20 0.14 -0.51 4.01 3.75 1uwxA1 GLU 47 H -0.07 0.58 0.32 -0.55 8.60 8.88 1uwxA1 GLU 47 HA 0.15 0.08 0.70 -0.75 4.29 4.46 1uwxA1 GLU 47 HB2 -0.02 0.04 0.14 -0.04 2.09 2.21 1uwxA1 GLU 47 HB3 0.05 0.00 0.04 -0.04 1.99 2.05 1uwxA1 GLU 47 HG2 0.06 -0.01 -0.01 -0.04 2.34 2.34 1uwxA1 GLU 47 HG3 0.01 0.09 0.08 -0.04 2.34 2.48 1uwxA1 TRP 48 H 0.34 0.14 0.24 -0.55 7.97 8.14 1uwxA1 TRP 48 HA 0.09 0.47 1.10 -0.75 4.62 5.52 1uwxA1 TRP 48 HB2 0.09 -0.06 0.13 -0.04 3.23 3.35 1uwxA1 TRP 48 HB3 0.17 0.01 0.03 -0.04 3.23 3.41 1uwxA1 TRP 48 HD1 0.04 0.04 0.07 -0.04 7.22 7.33 1uwxA1 TRP 48 HE1 0.03 0.00 -0.02 -0.04 10.20 10.18 1uwxA1 TRP 48 HE3 0.21 0.03 -0.05 -0.04 7.59 7.74 1uwxA1 TRP 48 HZ2 0.04 0.04 -0.05 -0.04 7.44 7.42 1uwxA1 TRP 48 HZ3 -0.03 -0.05 -0.19 -0.04 7.13 6.82 1uwxA1 TRP 48 HH2 0.07 0.10 -0.45 -0.04 7.19 6.87 1uwxA1 THR 49 H 0.21 0.47 0.39 -0.55 8.28 8.80 1uwxA1 THR 49 HA 0.19 0.20 0.70 -0.75 4.39 4.73 1uwxA1 THR 49 HB 0.07 -0.05 0.14 -0.04 4.32 4.44 1uwxA1 THR 49 HG23 0.05 0.03 -0.16 -0.04 1.22 1.10 1uwxA1 TYR 50 H 0.11 0.28 0.18 -0.55 8.29 8.30 1uwxA1 TYR 50 HA -0.21 0.30 0.79 -0.75 4.56 4.68 1uwxA1 TYR 50 HB2 -0.25 0.07 -0.19 -0.04 3.06 2.65 1uwxA1 TYR 50 HB3 -0.09 -0.02 -0.02 -0.04 2.98 2.80 1uwxA1 TYR 50 HD2 -0.78 0.05 -0.24 -0.04 7.15 6.14 1uwxA1 TYR 50 HE2 -0.14 0.03 -0.23 -0.04 6.85 6.47 1uwxA1 ASP 51 H -0.72 0.61 0.15 -0.55 8.40 7.89 1uwxA1 ASP 51 HA -0.32 0.14 0.91 -0.75 4.63 4.61 1uwxA1 ASP 51 HB2 -0.16 0.09 -0.04 -0.04 2.71 2.56 1uwxA1 ASP 51 HB3 -0.23 0.03 0.18 -0.04 2.70 2.64 1uwxA1 ASP 52 H -0.33 0.23 0.12 -0.55 8.40 7.87 1uwxA1 ASP 52 HA -0.34 0.08 0.40 -0.75 4.63 4.01 1uwxA1 ASP 52 HB2 0.07 0.02 0.09 -0.04 2.71 2.85 1uwxA1 ASP 52 HB3 -0.02 0.03 0.09 -0.04 2.70 2.75 1uwxA1 ALA 53 H -0.11 0.08 -0.04 -0.55 8.40 7.78 1uwxA1 ALA 53 HA -0.04 0.11 0.46 -0.75 4.34 4.12 1uwxA1 ALA 53 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 1uwxA1 THR 54 H -0.13 0.08 -0.37 -0.55 8.28 7.32 1uwxA1 THR 54 HA -0.04 0.25 0.86 -0.75 4.39 4.71 1uwxA1 THR 54 HB -0.03 0.04 0.11 -0.04 4.32 4.40 1uwxA1 THR 54 HG23 -0.05 -0.01 -0.11 -0.04 1.22 1.01 1uwxA1 LYS 55 H -0.09 0.23 -0.19 -0.55 8.42 7.82 1uwxA1 LYS 55 HA 0.18 -0.05 0.33 -0.75 4.32 4.03 1uwxA1 LYS 55 HB2 0.00 0.17 0.15 -0.04 1.87 2.16 1uwxA1 LYS 55 HB3 -0.01 -0.09 0.25 -0.04 1.79 1.90 1uwxA1 LYS 55 HG2 -0.04 0.01 -0.28 -0.04 1.46 1.11 1uwxA1 LYS 55 HG3 -0.15 0.02 -0.03 -0.04 1.46 1.27 1uwxA1 LYS 55 HD2 0.11 -0.12 0.03 -0.04 1.69 1.67 1uwxA1 LYS 55 HD3 0.09 0.21 0.13 -0.04 1.68 2.07 1uwxA1 LYS 55 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 1uwxA1 LYS 55 HE3 0.05 -0.09 0.00 -0.04 2.99 2.91 1uwxA1 THR 56 H -0.19 0.26 -0.07 -0.55 8.28 7.73 1uwxA1 THR 56 HA 0.20 0.23 0.96 -0.75 4.39 5.03 1uwxA1 THR 56 HB -0.06 -0.14 0.02 -0.04 4.32 4.11 1uwxA1 THR 56 HG23 0.02 -0.00 -0.21 -0.04 1.22 0.99 1uwxA1 PHE 57 H 0.44 0.80 0.43 -0.55 8.34 9.47 1uwxA1 PHE 57 HA 0.33 0.22 0.96 -0.75 4.62 5.37 1uwxA1 PHE 57 HB2 0.13 0.04 0.19 -0.04 3.15 3.48 1uwxA1 PHE 57 HB3 0.40 0.03 0.06 -0.04 3.06 3.51 1uwxA1 PHE 57 HD2 0.47 0.15 0.00 -0.04 7.28 7.86 1uwxA1 PHE 57 HE2 -0.05 -0.03 -0.09 -0.04 7.38 7.16 1uwxA1 PHE 57 HZ -0.43 0.05 -0.09 -0.04 7.32 6.81 1uwxA1 THR 58 H 0.28 0.51 0.34 -0.55 8.28 8.86 1uwxA1 THR 58 HA -0.05 0.27 0.82 -0.75 4.39 4.66 1uwxA1 THR 58 HB 0.04 -0.12 0.02 -0.04 4.32 4.22 1uwxA1 THR 58 HG23 -0.06 0.02 -0.18 -0.04 1.22 0.95 1uwxA1 VAL 59 H -0.31 0.56 0.26 -0.55 8.24 8.20 1uwxA1 VAL 59 HA -0.82 0.39 0.80 -0.75 4.13 3.74 1uwxA1 VAL 59 HB -2.28 -0.03 -0.10 -0.04 2.12 -0.33 1uwxA1 VAL 59 HG13 -0.38 -0.01 -0.09 -0.04 0.97 0.45 1uwxA1 VAL 59 HG23 -0.91 0.02 -0.33 -0.04 0.95 -0.32 1uwxA1 THR 60 H -0.31 0.56 0.16 -0.55 8.28 8.14 1uwxA1 THR 60 HA -0.15 0.21 0.91 -0.75 4.39 4.61 1uwxA1 THR 60 HB -0.09 0.05 0.14 -0.04 4.32 4.38 1uwxA1 THR 60 HG23 -0.09 -0.03 -0.20 -0.04 1.22 0.86 1uwxA1 GLU 61 H -0.08 0.51 0.14 -0.55 8.60 8.62 1uwxA1 GLU 61 HA -0.05 0.11 0.61 -0.75 4.29 4.20 1uwxA1 GLU 61 HB2 -0.04 -0.07 0.17 -0.04 2.09 2.10 1uwxA1 GLU 61 HB3 -0.03 0.06 0.14 -0.04 1.99 2.13 1uwxA1 GLU 61 HG2 -0.04 0.17 -0.13 -0.04 2.34 2.30 1uwxA1 GLU 61 HG3 -0.07 -0.06 -0.09 -0.04 2.34 2.09