============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 8 1.040 59.175 38.766 44.701 -99.200 -91.000 TRP6 8 1.020 58.242 40.741 43.790 -99.200 -91.000 HIS 19 0.900 65.555 43.611 37.089 -99.200 -91.000 TRP 25 1.040 51.572 46.868 39.646 -99.200 -91.000 TRP6 25 1.020 50.506 44.802 40.076 -99.200 -91.000 PHE 28 1.000 55.350 41.541 52.924 -99.200 -91.000 TYR 36 0.840 61.751 47.528 49.456 -99.200 -91.000 PHE 43 1.000 63.963 48.460 44.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3honA1 GLY -1 HA2 0.03 -0.06 0.22 -0.51 4.01 3.69 3honA1 GLY -1 HA3 0.02 -0.05 0.13 -0.51 4.01 3.60 3honA1 SER 0 H 0.03 0.27 0.16 -0.55 8.46 8.38 3honA1 SER 0 HA -0.07 0.05 0.53 -0.75 4.49 4.24 3honA1 SER 0 HB2 -0.01 0.10 -0.35 -0.04 3.95 3.65 3honA1 SER 0 HB3 0.00 -0.04 -0.06 -0.04 3.93 3.80 3honA1 SER 1 H -0.26 0.14 0.15 -0.55 8.46 7.95 3honA1 SER 1 HA -0.54 0.14 0.64 -0.75 4.49 3.97 3honA1 SER 1 HB2 -2.21 -0.07 0.29 -0.04 3.95 1.92 3honA1 SER 1 HB3 -0.41 0.07 -0.11 -0.04 3.93 3.44 3honA1 GLY 2 H -2.14 0.34 0.28 -0.55 8.43 6.36 3honA1 GLY 2 HA2 -0.47 0.08 0.49 -0.51 4.01 3.60 3honA1 GLY 2 HA3 -0.73 0.05 0.39 -0.51 4.01 3.21 3honA1 VAL 3 H -0.07 0.23 0.18 -0.55 8.24 8.03 3honA1 VAL 3 HA 0.13 0.24 0.88 -0.75 4.13 4.62 3honA1 VAL 3 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 3honA1 VAL 3 HG13 0.08 -0.02 -0.25 -0.04 0.97 0.73 3honA1 VAL 3 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.73 3honA1 ARG 4 H 0.28 0.60 0.15 -0.55 8.46 8.93 3honA1 ARG 4 HA -0.04 0.16 1.09 -0.75 4.34 4.80 3honA1 ARG 4 HB2 0.15 0.06 0.17 -0.04 1.90 2.24 3honA1 ARG 4 HB3 -0.80 0.02 -0.01 -0.04 1.80 0.97 3honA1 ARG 4 HG2 0.21 0.02 -0.20 -0.04 1.67 1.66 3honA1 ARG 4 HG3 0.39 0.07 -0.13 -0.04 1.67 1.97 3honA1 ARG 4 HD2 -0.37 0.01 -0.04 -0.04 3.22 2.78 3honA1 ARG 4 HD3 -0.10 0.00 -0.01 -0.04 3.22 3.07 3honA1 LEU 5 H -0.19 0.18 0.17 -0.55 8.37 7.99 3honA1 LEU 5 HA 0.16 0.10 0.72 -0.75 4.35 4.57 3honA1 LEU 5 HB2 -0.10 0.00 0.11 -0.04 1.64 1.61 3honA1 LEU 5 HB3 0.06 0.01 0.05 -0.04 1.64 1.72 3honA1 LEU 5 HG 0.01 0.04 0.02 -0.04 1.64 1.68 3honA1 LEU 5 HD13 0.03 0.01 0.01 -0.04 0.93 0.93 3honA1 LEU 5 HD23 0.25 -0.00 -0.06 -0.04 0.89 1.03 3honA1 TRP 6 H 0.13 0.39 0.43 -0.55 7.97 8.37 3honA1 TRP 6 HA -0.01 0.15 0.78 -0.75 4.62 4.78 3honA1 TRP 6 HB2 -0.06 0.20 -0.03 -0.04 3.23 3.31 3honA1 TRP 6 HB3 -0.07 -0.18 0.03 -0.04 3.23 2.98 3honA1 TRP 6 HD1 -0.03 -0.15 0.10 -0.04 7.22 7.10 3honA1 TRP 6 HE1 -0.03 0.03 -0.14 -0.04 10.20 10.02 3honA1 TRP 6 HE3 0.01 0.01 -0.23 -0.04 7.59 7.34 3honA1 TRP 6 HZ2 -0.06 0.03 -0.11 -0.04 7.44 7.26 3honA1 TRP 6 HZ3 0.01 0.03 -0.00 -0.04 7.13 7.13 3honA1 TRP 6 HH2 -0.07 0.07 -0.07 -0.04 7.19 7.07 3honA1 ALA 7 H 0.24 0.11 0.22 -0.55 8.40 8.42 3honA1 ALA 7 HA 0.03 0.19 0.89 -0.75 4.34 4.70 3honA1 ALA 7 HB3 0.06 0.03 0.09 -0.04 1.41 1.55 3honA1 THR 8 H 0.10 0.11 0.19 -0.55 8.28 8.13 3honA1 THR 8 HA -0.01 0.24 0.68 -0.75 4.39 4.55 3honA1 THR 8 HB -0.01 0.05 0.08 -0.04 4.32 4.40 3honA1 THR 8 HG23 0.01 0.04 -0.18 -0.04 1.22 1.06 3honA1 ARG 9 H -0.03 0.30 0.08 -0.55 8.46 8.25 3honA1 ARG 9 HA -0.13 0.07 0.30 -0.75 4.34 3.82 3honA1 ARG 9 HB2 -0.01 0.02 0.10 -0.04 1.90 1.97 3honA1 ARG 9 HB3 -0.03 0.06 0.03 -0.04 1.80 1.82 3honA1 ARG 9 HG2 -0.07 0.02 0.12 -0.04 1.67 1.70 3honA1 ARG 9 HG3 -0.06 -0.01 0.02 -0.04 1.67 1.58 3honA1 ARG 9 HD2 0.06 0.01 0.01 -0.04 3.22 3.25 3honA1 ARG 9 HD3 0.02 0.03 0.01 -0.04 3.22 3.24 3honA1 GLN 10 H -0.06 -0.14 -1.36 -0.55 8.47 6.36 3honA1 GLN 10 HA -0.07 0.20 0.51 -0.75 4.36 4.25 3honA1 GLN 10 HB2 -0.02 -0.24 0.15 -0.04 2.15 1.99 3honA1 GLN 10 HB3 -0.03 0.11 0.00 -0.04 2.02 2.06 3honA1 GLN 10 HG2 -0.02 -0.11 -0.09 -0.04 2.40 2.13 3honA1 GLN 10 HG3 -0.01 0.04 -0.01 -0.04 2.39 2.38 3honA1 GLN 10 HE21 -0.01 0.05 -0.02 -0.04 6.97 6.95 3honA1 GLN 10 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 3honA1 ALA 11 H -0.04 0.07 0.10 -0.55 8.40 7.98 3honA1 ALA 11 HA -0.03 0.11 0.35 -0.75 4.34 4.01 3honA1 ALA 11 HB3 0.19 0.01 0.15 -0.04 1.41 1.72 3honA1 MET 12 H -0.63 0.21 -0.17 -0.55 8.47 7.34 3honA1 MET 12 HA -1.96 0.08 0.21 -0.75 4.52 2.09 3honA1 MET 12 HB2 -1.45 0.07 -0.08 -0.04 2.15 0.65 3honA1 MET 12 HB3 -0.85 -0.06 -0.04 -0.04 2.03 1.04 3honA1 MET 12 HG2 -0.41 -0.05 -0.17 -0.04 2.63 1.96 3honA1 MET 12 HG3 -0.46 0.02 -0.25 -0.04 2.56 1.84 3honA1 MET 12 HE3 -0.76 -0.00 -0.11 -0.04 2.10 1.18 3honA1 LEU 13 H -0.34 0.38 -0.60 -0.55 8.37 7.26 3honA1 LEU 13 HA -0.32 0.07 0.58 -0.75 4.35 3.92 3honA1 LEU 13 HB2 -0.13 0.17 0.19 -0.04 1.64 1.84 3honA1 LEU 13 HB3 -0.07 -0.04 0.04 -0.04 1.64 1.53 3honA1 LEU 13 HG -0.19 0.03 0.06 -0.04 1.64 1.50 3honA1 LEU 13 HD13 -0.04 -0.03 0.07 -0.04 0.93 0.89 3honA1 LEU 13 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.80 3honA1 GLY 14 H -0.14 0.42 -0.02 -0.55 8.43 8.14 3honA1 GLY 14 HA2 0.18 0.15 0.71 -0.51 4.01 4.54 3honA1 GLY 14 HA3 0.02 -0.01 0.32 -0.51 4.01 3.83 3honA1 GLN 15 H -0.22 0.17 -0.40 -0.55 8.47 7.47 3honA1 GLN 15 HA 0.11 0.19 0.95 -0.75 4.36 4.86 3honA1 GLN 15 HB2 -0.08 0.08 -0.08 -0.04 2.15 2.03 3honA1 GLN 15 HB3 0.25 -0.05 0.08 -0.04 2.02 2.27 3honA1 GLN 15 HG2 0.09 0.09 -0.06 -0.04 2.40 2.49 3honA1 GLN 15 HG3 0.09 -0.00 -0.18 -0.04 2.39 2.26 3honA1 GLN 15 HE21 0.11 -0.00 0.00 -0.04 6.97 7.04 3honA1 GLN 15 HE22 0.10 0.02 0.03 -0.04 7.69 7.79 3honA1 VAL 16 H -0.40 0.25 -0.14 -0.55 8.24 7.40 3honA1 VAL 16 HA -0.30 0.05 0.41 -0.75 4.13 3.54 3honA1 VAL 16 HB -0.70 0.13 0.13 -0.04 2.12 1.65 3honA1 VAL 16 HG13 -0.44 0.00 -0.09 -0.04 0.97 0.41 3honA1 VAL 16 HG23 -0.30 -0.01 -0.03 -0.04 0.95 0.56 3honA1 HIS 17 H -0.17 -0.08 -0.82 -0.55 8.41 6.80 3honA1 HIS 17 HA -0.02 0.09 0.30 -0.75 4.63 4.26 3honA1 HIS 17 HB2 -0.03 -0.02 -0.05 -0.04 3.26 3.12 3honA1 HIS 17 HB3 -0.02 0.01 -0.05 -0.04 3.20 3.10 3honA1 HIS 17 HD2 -0.01 0.01 -0.05 -0.04 6.97 6.87 3honA1 HIS 17 HE1 -0.05 0.10 0.16 -0.04 7.75 7.92 3honA1 GLU 18 H 0.06 0.09 -0.21 -0.55 8.60 7.99 3honA1 GLU 18 HA -0.00 0.07 0.44 -0.75 4.29 4.05 3honA1 GLU 18 HB2 0.02 0.00 0.17 -0.04 2.09 2.24 3honA1 GLU 18 HB3 -0.05 0.01 -0.02 -0.04 1.99 1.88 3honA1 GLU 18 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.28 3honA1 GLU 18 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 3honA1 VAL 19 H -0.02 0.07 -0.01 -0.55 8.24 7.74 3honA1 VAL 19 HA -0.37 -0.03 0.32 -0.75 4.13 3.30 3honA1 VAL 19 HB 0.13 -0.09 0.08 -0.04 2.12 2.21 3honA1 VAL 19 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 3honA1 VAL 19 HG23 0.05 0.02 -0.10 -0.04 0.95 0.88 3honA1 PRO 20 HA -0.01 0.09 0.48 -0.51 4.44 4.49 3honA1 PRO 20 HB2 0.08 0.03 0.05 -0.04 2.28 2.39 3honA1 PRO 20 HB3 -0.06 -0.01 0.13 -0.04 2.02 2.04 3honA1 PRO 20 HG2 -0.76 0.06 -0.02 -0.04 2.03 1.27 3honA1 PRO 20 HG3 -0.31 -0.02 0.04 -0.04 2.03 1.70 3honA1 PRO 20 HD2 -0.94 -0.04 0.14 -0.04 3.68 2.81 3honA1 PRO 20 HD3 -0.36 0.10 0.01 -0.04 3.65 3.36 3honA1 GLU 21 H 0.10 0.04 0.11 -0.55 8.60 8.30 3honA1 GLU 21 HA 0.15 0.12 0.20 -0.75 4.29 4.00 3honA1 GLU 21 HB2 0.11 -0.02 0.03 -0.04 2.09 2.16 3honA1 GLU 21 HB3 0.10 -0.07 0.03 -0.04 1.99 2.01 3honA1 GLU 21 HG2 0.08 0.13 -0.12 -0.04 2.34 2.39 3honA1 GLU 21 HG3 0.07 -0.01 0.07 -0.04 2.34 2.43 3honA1 GLY 22 H 0.15 0.53 0.29 -0.55 8.43 8.85 3honA1 GLY 22 HA2 0.10 -0.07 0.32 -0.51 4.01 3.86 3honA1 GLY 22 HA3 0.09 0.01 0.39 -0.51 4.01 3.99 3honA1 TRP 23 H 0.33 0.13 -0.04 -0.55 7.97 7.85 3honA1 TRP 23 HA 0.05 0.17 1.10 -0.75 4.62 5.18 3honA1 TRP 23 HB2 0.07 0.25 0.02 -0.04 3.23 3.53 3honA1 TRP 23 HB3 0.08 -0.03 -0.03 -0.04 3.23 3.22 3honA1 TRP 23 HD1 0.04 0.45 -0.43 -0.04 7.22 7.23 3honA1 TRP 23 HE1 0.02 0.06 0.04 -0.04 10.20 10.28 3honA1 TRP 23 HE3 0.03 0.04 -0.30 -0.04 7.59 7.32 3honA1 TRP 23 HZ2 0.01 0.05 -0.07 -0.04 7.44 7.39 3honA1 TRP 23 HZ3 -0.03 -0.01 -0.21 -0.04 7.13 6.84 3honA1 TRP 23 HH2 -0.01 0.00 -0.12 -0.04 7.19 7.02 3honA1 LEU 24 H 0.05 0.29 0.24 -0.55 8.37 8.40 3honA1 LEU 24 HA 0.18 0.06 0.61 -0.75 4.35 4.44 3honA1 LEU 24 HB2 0.07 -0.03 0.16 -0.04 1.64 1.80 3honA1 LEU 24 HB3 0.12 -0.02 0.03 -0.04 1.64 1.73 3honA1 LEU 24 HG 0.01 -0.01 -0.03 -0.04 1.64 1.57 3honA1 LEU 24 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.85 3honA1 LEU 24 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.81 3honA1 ILE 25 H 0.27 0.78 0.42 -0.55 8.25 9.17 3honA1 ILE 25 HA 0.48 0.16 0.98 -0.75 4.18 5.05 3honA1 ILE 25 HB 0.21 -0.09 0.07 -0.04 1.89 2.03 3honA1 ILE 25 HG12 0.45 0.01 -0.06 -0.04 1.49 1.85 3honA1 ILE 25 HG13 0.28 0.23 -0.43 -0.04 1.21 1.25 3honA1 ILE 25 HG23 0.10 -0.02 -0.20 -0.04 0.93 0.77 3honA1 ILE 25 HD13 -0.12 -0.01 -0.12 -0.04 0.88 0.59 3honA1 PHE 26 H 0.47 0.67 0.19 -0.55 8.34 9.11 3honA1 PHE 26 HA 0.18 0.35 1.12 -0.75 4.62 5.52 3honA1 PHE 26 HB2 0.10 0.01 -0.08 -0.04 3.15 3.14 3honA1 PHE 26 HB3 0.11 -0.03 0.09 -0.04 3.06 3.18 3honA1 PHE 26 HD2 0.05 0.04 -0.10 -0.04 7.28 7.23 3honA1 PHE 26 HE2 0.03 0.03 -0.13 -0.04 7.38 7.27 3honA1 PHE 26 HZ 0.03 0.10 -0.02 -0.04 7.32 7.39 3honA1 VAL 27 H -0.03 0.75 0.20 -0.55 8.24 8.61 3honA1 VAL 27 HA -0.01 0.09 0.63 -0.75 4.13 4.08 3honA1 VAL 27 HB 0.02 -0.01 0.15 -0.04 2.12 2.24 3honA1 VAL 27 HG13 -0.03 -0.03 -0.28 -0.04 0.97 0.58 3honA1 VAL 27 HG23 0.13 0.06 -0.16 -0.04 0.95 0.93 3honA1 ALA 28 H -0.74 0.42 -0.12 -0.55 8.40 7.41 3honA1 ALA 28 HA -1.18 0.02 0.30 -0.75 4.34 2.72 3honA1 ALA 28 HB3 -0.05 0.03 0.15 -0.04 1.41 1.50 3honA1 GLU 29 H -0.10 0.13 -0.21 -0.55 8.60 7.87 3honA1 GLU 29 HA -0.02 0.10 0.51 -0.75 4.29 4.13 3honA1 GLU 29 HB2 -0.01 0.02 0.22 -0.04 2.09 2.28 3honA1 GLU 29 HB3 -0.02 0.02 0.18 -0.04 1.99 2.12 3honA1 GLU 29 HG2 -0.00 0.04 0.10 -0.04 2.34 2.43 3honA1 GLU 29 HG3 0.00 -0.01 0.08 -0.04 2.34 2.37 3honA1 GLN 30 H -0.10 0.46 -0.13 -0.55 8.47 8.15 3honA1 GLN 30 HA -0.01 0.16 0.73 -0.75 4.36 4.49 3honA1 GLN 30 HB2 -0.02 -0.06 0.09 -0.04 2.15 2.11 3honA1 GLN 30 HB3 0.01 0.01 -0.08 -0.04 2.02 1.91 3honA1 GLN 30 HG2 0.01 0.09 0.05 -0.04 2.40 2.51 3honA1 GLN 30 HG3 0.00 -0.13 -0.02 -0.04 2.39 2.20 3honA1 GLN 30 HE21 0.07 0.02 -0.01 -0.04 6.97 7.01 3honA1 GLN 30 HE22 0.04 0.04 0.00 -0.04 7.69 7.73 3honA1 GLU 31 H -0.12 0.20 -0.27 -0.55 8.60 7.87 3honA1 GLU 31 HA 0.16 -0.02 0.18 -0.75 4.29 3.86 3honA1 GLU 31 HB2 0.04 0.21 0.04 -0.04 2.09 2.33 3honA1 GLU 31 HB3 0.10 -0.05 0.15 -0.04 1.99 2.15 3honA1 GLU 31 HG2 0.11 0.00 -0.01 -0.04 2.34 2.40 3honA1 GLU 31 HG3 0.04 0.05 -0.35 -0.04 2.34 2.04 3honA1 GLU 32 H -0.08 0.07 -0.20 -0.55 8.60 7.84 3honA1 GLU 32 HA -0.09 0.27 0.86 -0.75 4.29 4.58 3honA1 GLU 32 HB2 0.01 -0.15 -0.00 -0.04 2.09 1.91 3honA1 GLU 32 HB3 -0.60 0.02 -0.13 -0.04 1.99 1.24 3honA1 GLU 32 HG2 -0.02 0.24 -0.50 -0.04 2.34 2.02 3honA1 GLU 32 HG3 0.06 -0.08 -0.11 -0.04 2.34 2.16 3honA1 LEU 33 H -0.15 0.35 0.12 -0.55 8.37 8.14 3honA1 LEU 33 HA 0.19 0.27 1.01 -0.75 4.35 5.07 3honA1 LEU 33 HB2 0.11 -0.01 -0.10 -0.04 1.64 1.60 3honA1 LEU 33 HB3 0.02 0.03 0.07 -0.04 1.64 1.71 3honA1 LEU 33 HG 0.15 -0.04 -0.11 -0.04 1.64 1.60 3honA1 LEU 33 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 3honA1 LEU 33 HD23 0.12 0.01 -0.14 -0.04 0.89 0.84 3honA1 TYR 34 H 0.33 0.61 0.33 -0.55 8.29 9.01 3honA1 TYR 34 HA 0.12 0.00 0.92 -0.75 4.56 4.85 3honA1 TYR 34 HB2 0.07 0.03 -0.16 -0.04 3.06 2.96 3honA1 TYR 34 HB3 0.23 -0.04 -0.24 -0.04 2.98 2.89 3honA1 TYR 34 HD2 0.14 0.09 -0.07 -0.04 7.15 7.26 3honA1 TYR 34 HE2 0.06 -0.01 -0.11 -0.04 6.85 6.75 3honA1 VAL 35 H 0.24 0.49 0.13 -0.55 8.24 8.54 3honA1 VAL 35 HA 0.19 0.15 0.81 -0.75 4.13 4.52 3honA1 VAL 35 HB 0.11 -0.01 -0.08 -0.04 2.12 2.10 3honA1 VAL 35 HG13 0.11 0.06 0.02 -0.04 0.97 1.12 3honA1 VAL 35 HG23 0.10 0.02 -0.22 -0.04 0.95 0.81 3honA1 ARG 36 H 0.21 0.45 0.02 -0.55 8.46 8.58 3honA1 ARG 36 HA 0.18 0.00 0.51 -0.75 4.34 4.27 3honA1 ARG 36 HB2 0.15 0.05 0.04 -0.04 1.90 2.11 3honA1 ARG 36 HB3 0.23 -0.20 0.14 -0.04 1.80 1.92 3honA1 ARG 36 HG2 0.09 0.41 -0.32 -0.04 1.67 1.81 3honA1 ARG 36 HG3 0.11 -0.11 -0.40 -0.04 1.67 1.23 3honA1 ARG 36 HD2 0.12 -0.01 -0.10 -0.04 3.22 3.19 3honA1 ARG 36 HD3 0.04 -0.13 -0.07 -0.04 3.22 3.02 3honA1 VAL 37 H 0.14 0.38 0.45 -0.55 8.24 8.66 3honA1 VAL 37 HA 0.09 0.13 1.01 -0.75 4.13 4.61 3honA1 VAL 37 HB 0.05 -0.11 0.08 -0.04 2.12 2.09 3honA1 VAL 37 HG13 0.07 0.01 -0.07 -0.04 0.97 0.94 3honA1 VAL 37 HG23 0.07 0.00 -0.15 -0.04 0.95 0.83 3honA1 GLN 38 H 0.05 0.09 0.13 -0.55 8.47 8.19 3honA1 GLN 38 HA 0.04 0.04 0.38 -0.75 4.36 4.07 3honA1 GLN 38 HB2 0.02 -0.06 0.09 -0.04 2.15 2.16 3honA1 GLN 38 HB3 0.02 0.05 0.01 -0.04 2.02 2.06 3honA1 GLN 38 HG2 0.03 0.02 0.11 -0.04 2.40 2.52 3honA1 GLN 38 HG3 0.03 -0.04 0.11 -0.04 2.39 2.46 3honA1 GLN 38 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 3honA1 GLN 38 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 3honA1 ASN 39 H 0.02 0.02 -0.27 -0.55 8.53 7.75 3honA1 ASN 39 HA 0.02 0.24 0.85 -0.75 4.76 5.11 3honA1 ASN 39 HB2 0.01 -0.01 -0.16 -0.04 2.88 2.68 3honA1 ASN 39 HB3 0.00 -0.05 0.15 -0.04 2.79 2.84 3honA1 ASN 39 HD21 -0.00 -0.01 0.02 -0.04 7.03 6.99 3honA1 ASN 39 HD22 -0.01 -0.04 0.08 -0.04 7.74 7.73 3honA1 GLY 40 H 0.05 0.48 0.06 -0.55 8.43 8.47 3honA1 GLY 40 HA2 0.04 0.05 0.29 -0.51 4.01 3.88 3honA1 GLY 40 HA3 -0.08 0.16 0.77 -0.51 4.01 4.34 3honA1 PHE 41 H -0.52 0.16 0.15 -0.55 8.34 7.58 3honA1 PHE 41 HA 0.01 0.11 1.21 -0.75 4.62 5.20 3honA1 PHE 41 HB2 -0.00 -0.05 -0.14 -0.04 3.15 2.92 3honA1 PHE 41 HB3 -0.05 0.08 -0.13 -0.04 3.06 2.92 3honA1 PHE 41 HD2 -0.29 -0.03 -0.12 -0.04 7.28 6.80 3honA1 PHE 41 HE2 -0.39 0.02 -0.03 -0.04 7.38 6.94 3honA1 PHE 41 HZ -0.26 0.01 -0.02 -0.04 7.32 7.01 3honA1 ARG 42 H 0.22 0.58 0.22 -0.55 8.46 8.92 3honA1 ARG 42 HA 0.09 0.16 0.89 -0.75 4.34 4.72 3honA1 ARG 42 HB2 0.10 0.01 0.17 -0.04 1.90 2.14 3honA1 ARG 42 HB3 0.08 0.04 0.01 -0.04 1.80 1.89 3honA1 ARG 42 HG2 0.03 0.04 -0.03 -0.04 1.67 1.67 3honA1 ARG 42 HG3 0.03 -0.01 -0.32 -0.04 1.67 1.33 3honA1 ARG 42 HD2 0.03 -0.03 -0.08 -0.04 3.22 3.09 3honA1 ARG 42 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.19 3honA1 LYS 43 H 0.25 0.18 0.04 -0.55 8.42 8.33 3honA1 LYS 43 HA 0.23 -0.09 0.56 -0.75 4.32 4.27 3honA1 LYS 43 HB2 0.58 -0.04 0.04 -0.04 1.87 2.41 3honA1 LYS 43 HB3 0.17 -0.02 0.14 -0.04 1.79 2.04 3honA1 LYS 43 HG2 -0.04 0.05 -0.36 -0.04 1.46 1.06 3honA1 LYS 43 HG3 -0.36 0.05 -0.10 -0.04 1.46 1.00 3honA1 LYS 43 HD2 0.12 -0.05 -0.05 -0.04 1.69 1.67 3honA1 LYS 43 HD3 0.08 -0.02 -0.03 -0.04 1.68 1.67 3honA1 LYS 43 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.89 3honA1 LYS 43 HE3 -0.11 0.01 -0.03 -0.04 2.99 2.81 3honA1 VAL 44 H 0.02 0.30 0.49 -0.55 8.24 8.50 3honA1 VAL 44 HA 0.03 0.04 0.58 -0.75 4.13 4.03 3honA1 VAL 44 HB 0.03 -0.03 0.06 -0.04 2.12 2.15 3honA1 VAL 44 HG13 0.03 -0.03 -0.06 -0.04 0.97 0.87 3honA1 VAL 44 HG23 0.00 -0.03 -0.21 -0.04 0.95 0.67 3honA1 GLN 45 H 0.01 0.08 0.18 -0.55 8.47 8.20 3honA1 GLN 45 HA -0.01 0.09 0.60 -0.75 4.36 4.29 3honA1 GLN 45 HB2 0.00 -0.04 0.14 -0.04 2.15 2.21 3honA1 GLN 45 HB3 0.00 0.05 0.01 -0.04 2.02 2.03 3honA1 GLN 45 HG2 0.01 0.04 0.02 -0.04 2.40 2.42 3honA1 GLN 45 HG3 0.01 -0.01 0.10 -0.04 2.39 2.46 3honA1 GLN 45 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 3honA1 GLN 45 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 3honA1 LEU 46 H -0.01 0.23 0.26 -0.55 8.37 8.31 3honA1 LEU 46 HA -0.00 0.14 0.90 -0.75 4.35 4.63 3honA1 LEU 46 HB2 -0.00 0.07 0.04 -0.04 1.64 1.71 3honA1 LEU 46 HB3 0.00 -0.02 0.10 -0.04 1.64 1.68 3honA1 LEU 46 HG -0.02 0.09 -0.15 -0.04 1.64 1.52 3honA1 LEU 46 HD13 0.02 0.00 -0.05 -0.04 0.93 0.87 3honA1 LEU 46 HD23 -0.01 0.03 -0.17 -0.04 0.89 0.70 3honA1 GLU 47 H -0.00 0.08 0.11 -0.55 8.60 8.25 3honA1 GLU 47 HA 0.00 0.11 0.63 -0.75 4.29 4.28 3honA1 GLU 47 HB2 0.00 0.13 0.05 -0.04 2.09 2.23 3honA1 GLU 47 HB3 0.00 -0.05 0.16 -0.04 1.99 2.06 3honA1 GLU 47 HG2 -0.00 -0.03 -0.11 -0.04 2.34 2.15 3honA1 GLU 47 HG3 -0.00 0.01 0.05 -0.04 2.34 2.35 3honA1 ALA 48 H 0.00 0.06 0.14 -0.55 8.40 8.05 3honA1 ALA 48 HA 0.01 0.09 0.50 -0.75 4.34 4.18 3honA1 ALA 48 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 3honA1 ARG 49 H 0.01 0.06 0.13 -0.55 8.46 8.11 3honA1 ARG 49 HA 0.01 0.08 0.31 -0.75 4.34 3.98 3honA1 ARG 49 HB2 0.02 0.01 0.11 -0.04 1.90 2.01 3honA1 ARG 49 HB3 0.01 -0.03 0.00 -0.04 1.80 1.74 3honA1 ARG 49 HG2 0.01 0.14 -0.19 -0.04 1.67 1.59 3honA1 ARG 49 HG3 0.02 -0.01 0.05 -0.04 1.67 1.68 3honA1 ARG 49 HD2 0.03 -0.00 -0.04 -0.04 3.22 3.16 3honA1 ARG 49 HD3 0.04 0.01 -0.01 -0.04 3.22 3.21 3honA1 THR 50 H 0.01 0.15 0.15 -0.55 8.28 8.04 3honA1 THR 50 HA 0.00 0.16 0.80 -0.75 4.39 4.60 3honA1 THR 50 HB -0.00 -0.05 0.13 -0.04 4.32 4.36 3honA1 THR 50 HG23 -0.00 0.06 -0.06 -0.04 1.22 1.17 3honA1 PRO 51 HA 0.01 -0.01 0.40 -0.51 4.44 4.32 3honA1 PRO 51 HB2 0.00 -0.00 -0.07 -0.04 2.28 2.17 3honA1 PRO 51 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 3honA1 PRO 51 HG2 0.00 0.04 0.02 -0.04 2.03 2.06 3honA1 PRO 51 HG3 0.00 0.03 0.04 -0.04 2.03 2.07 3honA1 PRO 51 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 3honA1 PRO 51 HD3 0.00 0.15 0.16 -0.04 3.65 3.92 3honA1 LEU 52 H 0.01 0.05 0.16 -0.55 8.37 8.03 3honA1 LEU 52 HA 0.00 0.22 0.81 -0.75 4.35 4.63 3honA1 LEU 52 HB2 0.01 0.02 0.07 -0.04 1.64 1.69 3honA1 LEU 52 HB3 0.01 -0.03 0.15 -0.04 1.64 1.73 3honA1 LEU 52 HG 0.00 0.03 -0.20 -0.04 1.64 1.44 3honA1 LEU 52 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 3honA1 LEU 52 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 3honA1 PRO 53 HA 0.00 0.07 0.14 -0.51 4.44 4.13 3honA1 PRO 53 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 3honA1 PRO 53 HB3 0.00 0.04 0.05 -0.04 2.02 2.08 3honA1 PRO 53 HG2 0.00 0.04 0.05 -0.04 2.03 2.09 3honA1 PRO 53 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 3honA1 PRO 53 HD2 0.00 0.04 0.09 -0.04 3.68 3.77 3honA1 PRO 53 HD3 0.01 0.08 0.21 -0.04 3.65 3.90