============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 10 0.840 7.259 8.872 8.315 -99.200 -91.000 PHE 18 1.000 21.076 1.725 -12.436 -99.200 -91.000 TRP 21 1.040 14.460 -1.207 -1.464 -99.200 -91.000 TRP6 21 1.020 12.264 -1.743 -0.664 -99.200 -91.000 TRP 25 1.040 2.231 10.776 2.401 -99.200 -91.000 TRP6 25 1.020 2.610 11.060 4.751 -99.200 -91.000 PHE 35 1.000 2.542 3.936 -4.193 -99.200 -91.000 TYR 36 0.840 -0.016 11.104 -3.089 -99.200 -91.000 PHE 62 1.000 15.326 -5.717 -2.934 -99.200 -91.000 PHE 67 1.000 8.653 -6.716 10.643 -99.200 -91.000 PHE 69 1.000 3.596 -4.169 1.902 -99.200 -91.000 HIS 79 0.900 3.209 -1.440 -6.426 -99.200 -91.000 PHE 80 1.000 9.599 -5.305 -5.174 -99.200 -91.000 PHE 81 1.000 5.113 -0.599 3.447 -99.200 -91.000 PHE 85 1.000 8.426 1.708 14.367 -99.200 -91.000 TRP 92 1.040 2.047 1.827 6.959 -99.200 -91.000 TRP6 92 1.020 1.122 2.831 4.988 -99.200 -91.000 HIS 108 0.900 -26.788 -5.651 -1.082 -99.200 -91.000 HIS 109 0.900 -23.520 -3.054 5.005 -99.200 -91.000 HIS 110 0.900 -26.353 4.095 0.357 -99.200 -91.000 HIS 111 0.900 -22.071 5.682 2.497 -99.200 -91.000 HIS 112 0.900 -18.884 0.351 8.838 -99.200 -91.000 HIS 113 0.900 -26.719 4.646 11.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA3 MET 1 HA -0.02 -0.11 0.18 -0.75 4.52 3.82 1plsA3 MET 1 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.17 1plsA3 MET 1 HB3 -0.00 0.01 0.13 -0.04 2.03 2.13 1plsA3 MET 1 HG2 -0.01 -0.01 0.01 -0.04 2.63 2.57 1plsA3 MET 1 HG3 -0.01 -0.02 0.04 -0.04 2.56 2.53 1plsA3 MET 1 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.05 1plsA3 GLU 2 H -0.02 0.00 0.05 -0.55 8.60 8.09 1plsA3 GLU 2 HA -0.03 -0.06 0.38 -0.75 4.29 3.82 1plsA3 GLU 2 HB2 -0.01 0.18 0.05 -0.04 2.09 2.27 1plsA3 GLU 2 HB3 -0.02 -0.07 0.12 -0.04 1.99 1.97 1plsA3 GLU 2 HG2 -0.04 -0.09 -0.20 -0.04 2.34 1.97 1plsA3 GLU 2 HG3 -0.02 0.09 -0.54 -0.04 2.34 1.83 1plsA3 PRO 3 HA 0.00 0.10 0.44 -0.51 4.44 4.47 1plsA3 PRO 3 HB2 -0.01 0.05 -0.13 -0.04 2.28 2.15 1plsA3 PRO 3 HB3 -0.02 0.02 0.05 -0.04 2.02 2.04 1plsA3 PRO 3 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.01 1plsA3 PRO 3 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 1plsA3 PRO 3 HD2 -0.02 0.10 0.23 -0.04 3.68 3.96 1plsA3 PRO 3 HD3 -0.02 0.08 0.19 -0.04 3.65 3.86 1plsA3 LYS 4 H 0.02 0.17 0.09 -0.55 8.42 8.15 1plsA3 LYS 4 HA 0.04 0.12 0.91 -0.75 4.32 4.63 1plsA3 LYS 4 HB2 0.05 -0.01 0.20 -0.04 1.87 2.07 1plsA3 LYS 4 HB3 0.07 -0.04 0.06 -0.04 1.79 1.84 1plsA3 LYS 4 HG2 0.03 0.13 -0.24 -0.04 1.46 1.34 1plsA3 LYS 4 HG3 0.03 0.06 -0.06 -0.04 1.46 1.45 1plsA3 LYS 4 HD2 0.04 -0.04 -0.00 -0.04 1.69 1.64 1plsA3 LYS 4 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.63 1plsA3 LYS 4 HE2 0.02 0.07 -0.02 -0.04 2.99 3.02 1plsA3 LYS 4 HE3 0.03 -0.08 -0.01 -0.04 2.99 2.89 1plsA3 ARG 5 H 0.03 0.11 -0.03 -0.55 8.46 8.02 1plsA3 ARG 5 HA 0.02 -0.19 0.37 -0.75 4.34 3.80 1plsA3 ARG 5 HB2 0.09 0.26 0.08 -0.04 1.90 2.29 1plsA3 ARG 5 HB3 0.07 0.01 -0.29 -0.04 1.80 1.55 1plsA3 ARG 5 HG2 0.14 0.06 -0.11 -0.04 1.67 1.72 1plsA3 ARG 5 HG3 0.09 -0.12 -0.25 -0.04 1.67 1.35 1plsA3 ARG 5 HD2 0.16 0.21 -0.22 -0.04 3.22 3.33 1plsA3 ARG 5 HD3 0.24 0.00 -0.09 -0.04 3.22 3.34 1plsA3 ILE 6 H -0.04 0.17 0.26 -0.55 8.25 8.09 1plsA3 ILE 6 HA -0.06 0.07 0.45 -0.75 4.18 3.89 1plsA3 ILE 6 HB -0.12 0.01 0.09 -0.04 1.89 1.83 1plsA3 ILE 6 HG12 -0.05 -0.22 0.04 -0.04 1.49 1.22 1plsA3 ILE 6 HG13 -0.06 0.05 -0.08 -0.04 1.21 1.07 1plsA3 ILE 6 HG23 -0.11 0.00 -0.10 -0.04 0.93 0.67 1plsA3 ILE 6 HD13 -0.05 0.02 -0.05 -0.04 0.88 0.76 1plsA3 ARG 7 H -0.20 0.33 0.12 -0.55 8.46 8.16 1plsA3 ARG 7 HA -0.28 0.22 0.93 -0.75 4.34 4.46 1plsA3 ARG 7 HB2 -0.58 -0.06 0.03 -0.04 1.90 1.25 1plsA3 ARG 7 HB3 -1.41 -0.05 -0.08 -0.04 1.80 0.23 1plsA3 ARG 7 HG2 -0.34 0.14 -0.06 -0.04 1.67 1.37 1plsA3 ARG 7 HG3 -0.52 0.01 -0.06 -0.04 1.67 1.06 1plsA3 ARG 7 HD2 -0.56 -0.04 -0.11 -0.04 3.22 2.48 1plsA3 ARG 7 HD3 -1.24 -0.05 -0.12 -0.04 3.22 1.77 1plsA3 GLU 8 H -0.15 0.25 0.12 -0.55 8.60 8.28 1plsA3 GLU 8 HA 0.03 0.25 1.04 -0.75 4.29 4.86 1plsA3 GLU 8 HB2 0.36 0.01 0.00 -0.04 2.09 2.42 1plsA3 GLU 8 HB3 0.18 -0.00 -0.03 -0.04 1.99 2.10 1plsA3 GLU 8 HG2 0.14 -0.06 0.16 -0.04 2.34 2.55 1plsA3 GLU 8 HG3 0.26 0.04 -0.02 -0.04 2.34 2.58 1plsA3 GLY 9 H -0.30 0.53 0.29 -0.55 8.43 8.40 1plsA3 GLY 9 HA2 -0.29 0.13 0.56 -0.51 4.01 3.90 1plsA3 GLY 9 HA3 0.02 -0.05 0.37 -0.51 4.01 3.85 1plsA3 TYR 10 H -0.56 0.16 0.10 -0.55 8.29 7.43 1plsA3 TYR 10 HA -0.09 0.23 1.07 -0.75 4.56 5.02 1plsA3 TYR 10 HB2 0.17 0.04 0.00 -0.04 3.06 3.24 1plsA3 TYR 10 HB3 0.60 0.00 -0.09 -0.04 2.98 3.46 1plsA3 TYR 10 HD2 0.21 -0.03 -0.01 -0.04 7.15 7.28 1plsA3 TYR 10 HE2 0.15 0.01 0.05 -0.04 6.85 7.03 1plsA3 LEU 11 H -0.29 0.26 0.20 -0.55 8.37 7.99 1plsA3 LEU 11 HA -0.44 0.25 1.09 -0.75 4.35 4.49 1plsA3 LEU 11 HB2 -0.60 -0.05 -0.06 -0.04 1.64 0.89 1plsA3 LEU 11 HB3 -1.22 0.21 -0.02 -0.04 1.64 0.57 1plsA3 LEU 11 HG -1.34 -0.06 -0.17 -0.04 1.64 0.03 1plsA3 LEU 11 HD13 -0.66 -0.02 -0.24 -0.04 0.93 -0.03 1plsA3 LEU 11 HD23 -1.33 -0.02 -0.16 -0.04 0.89 -0.65 1plsA3 VAL 12 H -0.28 0.37 0.31 -0.55 8.24 8.09 1plsA3 VAL 12 HA -0.03 0.09 0.84 -0.75 4.13 4.28 1plsA3 VAL 12 HB 0.01 -0.04 -0.04 -0.04 2.12 2.01 1plsA3 VAL 12 HG13 -0.02 -0.00 0.02 -0.04 0.97 0.92 1plsA3 VAL 12 HG23 0.19 0.09 -0.63 -0.04 0.95 0.55 1plsA3 LYS 13 H -0.08 0.46 0.16 -0.55 8.42 8.41 1plsA3 LYS 13 HA -0.25 0.18 0.94 -0.75 4.32 4.44 1plsA3 LYS 13 HB2 -0.24 -0.01 -0.03 -0.04 1.87 1.55 1plsA3 LYS 13 HB3 -0.30 0.05 0.12 -0.04 1.79 1.61 1plsA3 LYS 13 HG2 -0.10 -0.08 -0.27 -0.04 1.46 0.97 1plsA3 LYS 13 HG3 -0.28 0.03 -0.23 -0.04 1.46 0.93 1plsA3 LYS 13 HD2 -0.38 -0.01 -0.12 -0.04 1.69 1.14 1plsA3 LYS 13 HD3 -0.16 0.03 -0.39 -0.04 1.68 1.12 1plsA3 LYS 13 HE2 -0.51 -0.05 -0.18 -0.04 2.99 2.20 1plsA3 LYS 13 HE3 -0.18 -0.07 -0.20 -0.04 2.99 2.49 1plsA3 LYS 14 H -1.04 0.31 0.17 -0.55 8.42 7.30 1plsA3 LYS 14 HA -1.43 0.31 0.88 -0.75 4.32 3.33 1plsA3 LYS 14 HB2 -1.56 -0.12 0.09 -0.04 1.87 0.24 1plsA3 LYS 14 HB3 -0.50 -0.04 0.11 -0.04 1.79 1.32 1plsA3 LYS 14 HG2 -1.48 0.23 -0.05 -0.04 1.46 0.12 1plsA3 LYS 14 HG3 -0.07 -0.15 -0.09 -0.04 1.46 1.11 1plsA3 LYS 14 HD2 -0.29 0.19 -0.24 -0.04 1.69 1.31 1plsA3 LYS 14 HD3 -0.13 -0.18 0.12 -0.04 1.68 1.45 1plsA3 LYS 14 HE2 0.08 -0.11 -0.03 -0.04 2.99 2.89 1plsA3 LYS 14 HE3 -0.21 -0.10 -0.07 -0.04 2.99 2.57 1plsA3 GLY 15 H -0.33 0.22 0.19 -0.55 8.43 7.97 1plsA3 GLY 15 HA2 -0.10 0.03 0.47 -0.51 4.01 3.90 1plsA3 GLY 15 HA3 -0.08 -0.02 0.30 -0.51 4.01 3.70 1plsA3 SER 16 H -0.02 0.08 0.16 -0.55 8.46 8.13 1plsA3 SER 16 HA -0.02 0.10 0.40 -0.75 4.49 4.21 1plsA3 SER 16 HB2 0.00 0.03 0.15 -0.04 3.95 4.10 1plsA3 SER 16 HB3 0.02 -0.06 0.11 -0.04 3.93 3.96 1plsA3 VAL 17 H 0.03 -0.02 -0.05 -0.55 8.24 7.66 1plsA3 VAL 17 HA 0.16 -0.05 0.36 -0.75 4.13 3.84 1plsA3 VAL 17 HB 0.07 -0.02 0.11 -0.04 2.12 2.24 1plsA3 VAL 17 HG13 0.03 -0.00 0.05 -0.04 0.97 1.01 1plsA3 VAL 17 HG23 0.11 -0.01 -0.08 -0.04 0.95 0.93 1plsA3 PHE 18 H 0.13 0.03 0.29 -0.55 8.34 8.24 1plsA3 PHE 18 HA -0.00 -0.07 0.39 -0.75 4.62 4.19 1plsA3 PHE 18 HB2 -0.00 0.20 -0.36 -0.04 3.15 2.94 1plsA3 PHE 18 HB3 0.01 -0.02 -0.03 -0.04 3.06 2.98 1plsA3 PHE 18 HD2 0.00 -0.06 -0.08 -0.04 7.28 7.11 1plsA3 PHE 18 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 1plsA3 PHE 18 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 1plsA3 ASN 19 H 0.09 0.04 0.08 -0.55 8.53 8.19 1plsA3 ASN 19 HA 0.06 0.18 0.49 -0.75 4.76 4.74 1plsA3 ASN 19 HB2 0.13 -0.05 0.22 -0.04 2.88 3.13 1plsA3 ASN 19 HB3 0.29 -0.00 0.09 -0.04 2.79 3.13 1plsA3 ASN 19 HD21 0.01 -0.02 0.03 -0.04 7.03 7.00 1plsA3 ASN 19 HD22 -0.09 -0.01 0.01 -0.04 7.74 7.61 1plsA3 THR 20 H -0.01 0.57 0.20 -0.55 8.28 8.49 1plsA3 THR 20 HA 0.14 0.16 0.84 -0.75 4.39 4.78 1plsA3 THR 20 HB 0.04 -0.09 0.00 -0.04 4.32 4.23 1plsA3 THR 20 HG23 0.08 -0.02 -0.26 -0.04 1.22 0.98 1plsA3 TRP 21 H 0.17 0.18 0.05 -0.55 7.97 7.82 1plsA3 TRP 21 HA -0.09 0.31 0.93 -0.75 4.62 5.01 1plsA3 TRP 21 HB2 -0.17 -0.03 0.04 -0.04 3.23 3.02 1plsA3 TRP 21 HB3 -0.16 -0.02 -0.14 -0.04 3.23 2.87 1plsA3 TRP 21 HD1 -0.35 -0.05 -0.50 -0.04 7.22 6.28 1plsA3 TRP 21 HE1 -1.70 -0.05 -0.24 -0.04 10.20 8.16 1plsA3 TRP 21 HE3 -0.19 0.03 -0.60 -0.04 7.59 6.78 1plsA3 TRP 21 HZ2 -0.02 -0.05 -0.18 -0.04 7.44 7.15 1plsA3 TRP 21 HZ3 -0.18 -0.01 -0.36 -0.04 7.13 6.53 1plsA3 TRP 21 HH2 0.10 -0.09 -0.29 -0.04 7.19 6.88 1plsA3 LYS 22 H -0.06 0.30 0.18 -0.55 8.42 8.29 1plsA3 LYS 22 HA 0.05 0.18 0.96 -0.75 4.32 4.76 1plsA3 LYS 22 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 1plsA3 LYS 22 HB3 0.02 0.03 0.09 -0.04 1.79 1.89 1plsA3 LYS 22 HG2 0.02 -0.05 -0.29 -0.04 1.46 1.09 1plsA3 LYS 22 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.36 1plsA3 LYS 22 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 1plsA3 LYS 22 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 1plsA3 LYS 22 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 1plsA3 LYS 22 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1plsA3 PRO 23 HA 0.03 -0.05 0.32 -0.51 4.44 4.23 1plsA3 PRO 23 HB2 0.09 0.01 -0.03 -0.04 2.28 2.31 1plsA3 PRO 23 HB3 0.09 0.04 0.01 -0.04 2.02 2.12 1plsA3 PRO 23 HG2 0.05 0.02 0.09 -0.04 2.03 2.14 1plsA3 PRO 23 HG3 0.04 0.04 0.08 -0.04 2.03 2.16 1plsA3 PRO 23 HD2 0.04 0.08 0.24 -0.04 3.68 4.00 1plsA3 PRO 23 HD3 0.05 0.27 0.31 -0.04 3.65 4.23 1plsA3 MET 24 H 0.04 0.42 0.11 -0.55 8.47 8.49 1plsA3 MET 24 HA 0.17 0.07 0.75 -0.75 4.52 4.76 1plsA3 MET 24 HB2 0.14 0.09 0.16 -0.04 2.15 2.50 1plsA3 MET 24 HB3 0.03 0.04 -0.19 -0.04 2.03 1.88 1plsA3 MET 24 HG2 -0.09 0.25 0.14 -0.04 2.63 2.89 1plsA3 MET 24 HG3 -0.02 0.06 -0.37 -0.04 2.56 2.19 1plsA3 MET 24 HE3 0.04 0.00 -0.14 -0.04 2.10 1.95 1plsA3 TRP 25 H 0.40 0.29 0.34 -0.55 7.97 8.46 1plsA3 TRP 25 HA 0.20 0.10 0.94 -0.75 4.62 5.11 1plsA3 TRP 25 HB2 0.18 -0.02 -0.27 -0.04 3.23 3.08 1plsA3 TRP 25 HB3 0.29 0.02 -0.50 -0.04 3.23 3.01 1plsA3 TRP 25 HD1 0.57 -0.10 -0.30 -0.04 7.22 7.35 1plsA3 TRP 25 HE1 0.27 0.06 -0.06 -0.04 10.20 10.44 1plsA3 TRP 25 HE3 0.25 -0.05 -0.17 -0.04 7.59 7.57 1plsA3 TRP 25 HZ2 0.18 0.02 -0.10 -0.04 7.44 7.50 1plsA3 TRP 25 HZ3 0.31 -0.06 -0.18 -0.04 7.13 7.17 1plsA3 TRP 25 HH2 0.22 0.02 -0.09 -0.04 7.19 7.29 1plsA3 VAL 26 H -0.91 0.51 0.29 -0.55 8.24 7.57 1plsA3 VAL 26 HA 0.21 0.01 0.81 -0.75 4.13 4.41 1plsA3 VAL 26 HB 0.01 0.14 -0.16 -0.04 2.12 2.07 1plsA3 VAL 26 HG13 -0.48 0.03 -0.12 -0.04 0.97 0.35 1plsA3 VAL 26 HG23 0.25 -0.02 -0.25 -0.04 0.95 0.89 1plsA3 VAL 27 H 0.18 0.40 0.00 -0.55 8.24 8.27 1plsA3 VAL 27 HA 0.15 0.25 1.14 -0.75 4.13 4.91 1plsA3 VAL 27 HB 0.21 -0.00 0.01 -0.04 2.12 2.30 1plsA3 VAL 27 HG13 0.55 0.04 -0.12 -0.04 0.97 1.40 1plsA3 VAL 27 HG23 0.32 -0.06 0.24 -0.04 0.95 1.41 1plsA3 LEU 28 H 0.07 0.38 0.14 -0.55 8.37 8.42 1plsA3 LEU 28 HA 0.07 -0.10 0.59 -0.75 4.35 4.15 1plsA3 LEU 28 HB2 -0.03 0.07 -0.03 -0.04 1.64 1.61 1plsA3 LEU 28 HB3 0.14 -0.01 0.06 -0.04 1.64 1.79 1plsA3 LEU 28 HG -0.26 0.15 0.37 -0.04 1.64 1.86 1plsA3 LEU 28 HD13 -0.21 -0.03 -0.21 -0.04 0.93 0.44 1plsA3 LEU 28 HD23 -0.95 0.02 -0.03 -0.04 0.89 -0.12 1plsA3 LEU 29 H 0.01 0.34 0.33 -0.55 8.37 8.50 1plsA3 LEU 29 HA -0.01 -0.12 0.94 -0.75 4.35 4.41 1plsA3 LEU 29 HB2 0.01 0.22 0.24 -0.04 1.64 2.06 1plsA3 LEU 29 HB3 0.02 -0.10 0.22 -0.04 1.64 1.74 1plsA3 LEU 29 HG 0.05 -0.02 -0.14 -0.04 1.64 1.49 1plsA3 LEU 29 HD13 0.03 -0.02 0.32 -0.04 0.93 1.22 1plsA3 LEU 29 HD23 0.06 -0.01 0.04 -0.04 0.89 0.94 1plsA3 GLU 30 H -0.01 0.16 0.19 -0.55 8.60 8.39 1plsA3 GLU 30 HA -0.03 0.12 0.46 -0.75 4.29 4.08 1plsA3 GLU 30 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.12 1plsA3 GLU 30 HB3 -0.00 0.05 0.01 -0.04 1.99 2.01 1plsA3 GLU 30 HG2 -0.02 0.06 0.16 -0.04 2.34 2.51 1plsA3 GLU 30 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 1plsA3 ASP 31 H -0.00 -0.03 -0.31 -0.55 8.40 7.51 1plsA3 ASP 31 HA -0.00 0.28 0.86 -0.75 4.63 5.01 1plsA3 ASP 31 HB2 0.00 0.03 0.15 -0.04 2.71 2.85 1plsA3 ASP 31 HB3 0.01 -0.01 0.00 -0.04 2.70 2.67 1plsA3 GLY 32 H -0.01 0.21 -0.38 -0.55 8.43 7.70 1plsA3 GLY 32 HA2 -0.03 -0.02 0.34 -0.51 4.01 3.80 1plsA3 GLY 32 HA3 -0.03 0.16 0.63 -0.51 4.01 4.26 1plsA3 ILE 33 H -0.03 0.48 0.22 -0.55 8.25 8.36 1plsA3 ILE 33 HA 0.02 -0.07 0.96 -0.75 4.18 4.34 1plsA3 ILE 33 HB 0.04 -0.08 0.21 -0.04 1.89 2.02 1plsA3 ILE 33 HG12 0.06 0.00 0.01 -0.04 1.49 1.52 1plsA3 ILE 33 HG13 0.01 -0.00 -0.07 -0.04 1.21 1.10 1plsA3 ILE 33 HG23 0.24 0.02 -0.20 -0.04 0.93 0.95 1plsA3 ILE 33 HD13 -0.02 0.05 -0.03 -0.04 0.88 0.85 1plsA3 GLU 34 H -0.02 0.50 0.24 -0.55 8.60 8.78 1plsA3 GLU 34 HA -0.41 0.16 1.00 -0.75 4.29 4.29 1plsA3 GLU 34 HB2 -0.07 0.02 0.20 -0.04 2.09 2.19 1plsA3 GLU 34 HB3 -0.23 0.01 0.01 -0.04 1.99 1.74 1plsA3 GLU 34 HG2 -0.09 0.02 -0.20 -0.04 2.34 2.03 1plsA3 GLU 34 HG3 -0.06 -0.07 -0.39 -0.04 2.34 1.78 1plsA3 PHE 35 H -1.12 0.54 0.26 -0.55 8.34 7.47 1plsA3 PHE 35 HA -0.23 0.05 1.08 -0.75 4.62 4.77 1plsA3 PHE 35 HB2 -0.01 0.45 0.24 -0.04 3.15 3.79 1plsA3 PHE 35 HB3 -0.04 -0.22 0.03 -0.04 3.06 2.78 1plsA3 PHE 35 HD2 -0.04 -0.07 -0.20 -0.04 7.28 6.94 1plsA3 PHE 35 HE2 -0.10 -0.06 -0.18 -0.04 7.38 7.00 1plsA3 PHE 35 HZ 0.09 -0.04 -0.16 -0.04 7.32 7.17 1plsA3 TYR 36 H 0.54 0.31 0.02 -0.55 8.29 8.61 1plsA3 TYR 36 HA 0.24 -0.03 0.92 -0.75 4.56 4.93 1plsA3 TYR 36 HB2 0.18 -0.24 -0.09 -0.04 3.06 2.86 1plsA3 TYR 36 HB3 0.12 0.23 -0.03 -0.04 2.98 3.25 1plsA3 TYR 36 HD2 0.31 0.00 -0.46 -0.04 7.15 6.96 1plsA3 TYR 36 HE2 0.26 0.01 -0.12 -0.04 6.85 6.95 1plsA3 LYS 37 H 0.32 0.11 0.15 -0.55 8.42 8.45 1plsA3 LYS 37 HA 0.24 0.14 0.88 -0.75 4.32 4.83 1plsA3 LYS 37 HB2 0.14 0.00 0.20 -0.04 1.87 2.17 1plsA3 LYS 37 HB3 0.11 -0.01 0.03 -0.04 1.79 1.87 1plsA3 LYS 37 HG2 0.12 0.10 0.16 -0.04 1.46 1.80 1plsA3 LYS 37 HG3 0.12 0.01 0.05 -0.04 1.46 1.60 1plsA3 LYS 37 HD2 0.07 -0.02 0.02 -0.04 1.69 1.71 1plsA3 LYS 37 HD3 0.06 0.03 0.03 -0.04 1.68 1.77 1plsA3 LYS 37 HE2 0.07 0.02 0.04 -0.04 2.99 3.08 1plsA3 LYS 37 HE3 0.07 -0.05 0.04 -0.04 2.99 3.01 1plsA3 LYS 38 H 0.12 -0.03 0.04 -0.55 8.42 7.99 1plsA3 LYS 38 HA -0.02 0.30 0.75 -0.75 4.32 4.60 1plsA3 LYS 38 HB2 -0.12 -0.19 0.12 -0.04 1.87 1.64 1plsA3 LYS 38 HB3 -0.19 -0.05 0.20 -0.04 1.79 1.71 1plsA3 LYS 38 HG2 -0.06 0.06 0.03 -0.04 1.46 1.44 1plsA3 LYS 38 HG3 -0.02 0.14 -0.11 -0.04 1.46 1.43 1plsA3 LYS 38 HD2 0.04 0.03 -0.07 -0.04 1.69 1.65 1plsA3 LYS 38 HD3 -0.00 -0.11 0.09 -0.04 1.68 1.62 1plsA3 LYS 38 HE2 -0.00 0.05 0.03 -0.04 2.99 3.03 1plsA3 LYS 38 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 1plsA3 LYS 39 H -0.54 0.18 0.11 -0.55 8.42 7.61 1plsA3 LYS 39 HA -2.82 0.15 0.31 -0.75 4.32 1.21 1plsA3 LYS 39 HB2 -0.55 -0.06 0.09 -0.04 1.87 1.31 1plsA3 LYS 39 HB3 -0.51 0.07 0.06 -0.04 1.79 1.37 1plsA3 LYS 39 HG2 -3.56 0.07 -0.01 -0.04 1.46 -2.08 1plsA3 LYS 39 HG3 -1.16 -0.04 0.03 -0.04 1.46 0.26 1plsA3 LYS 39 HD2 -0.53 0.02 -0.01 -0.04 1.69 1.13 1plsA3 LYS 39 HD3 -0.38 -0.02 0.01 -0.04 1.68 1.25 1plsA3 LYS 39 HE2 -0.12 -0.01 -0.00 -0.04 2.99 2.82 1plsA3 LYS 39 HE3 -0.13 0.01 0.02 -0.04 2.99 2.85 1plsA3 SER 40 H -0.38 -0.21 -0.73 -0.55 8.46 6.59 1plsA3 SER 40 HA -1.10 0.26 0.57 -0.75 4.49 3.47 1plsA3 SER 40 HB2 -0.25 -0.14 0.00 -0.04 3.95 3.51 1plsA3 SER 40 HB3 -0.27 0.10 0.02 -0.04 3.93 3.74 1plsA3 ASP 41 H -0.24 0.09 0.05 -0.55 8.40 7.75 1plsA3 ASP 41 HA -0.07 0.07 0.33 -0.75 4.63 4.20 1plsA3 ASP 41 HB2 0.05 -0.37 0.06 -0.04 2.71 2.41 1plsA3 ASP 41 HB3 0.05 0.31 -0.24 -0.04 2.70 2.77 1plsA3 ASN 42 H -0.20 -0.10 -0.84 -0.55 8.53 6.85 1plsA3 ASN 42 HA -0.05 0.01 0.18 -0.75 4.76 4.14 1plsA3 ASN 42 HB2 -0.04 -0.11 -0.37 -0.04 2.88 2.32 1plsA3 ASN 42 HB3 -0.01 0.08 0.11 -0.04 2.79 2.93 1plsA3 ASN 42 HD21 -0.07 -0.11 -0.03 -0.04 7.03 6.79 1plsA3 ASN 42 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.68 1plsA3 SER 43 H 0.05 0.11 -1.00 -0.55 8.46 7.07 1plsA3 SER 43 HA 0.12 0.03 0.39 -0.75 4.49 4.27 1plsA3 SER 43 HB2 0.05 0.15 -0.30 -0.04 3.95 3.81 1plsA3 SER 43 HB3 0.09 -0.09 0.07 -0.04 3.93 3.95 1plsA3 PRO 44 HA 0.01 0.02 0.20 -0.51 4.44 4.16 1plsA3 PRO 44 HB2 -0.13 0.01 -0.08 -0.04 2.28 2.03 1plsA3 PRO 44 HB3 -0.41 -0.00 -0.09 -0.04 2.02 1.48 1plsA3 PRO 44 HG2 0.02 0.04 -0.02 -0.04 2.03 2.03 1plsA3 PRO 44 HG3 0.19 0.04 -0.06 -0.04 2.03 2.17 1plsA3 PRO 44 HD2 0.10 0.14 0.09 -0.04 3.68 3.97 1plsA3 PRO 44 HD3 0.27 0.10 -0.02 -0.04 3.65 3.96 1plsA3 LYS 45 H 0.04 0.40 0.49 -0.55 8.42 8.80 1plsA3 LYS 45 HA 0.08 0.14 0.70 -0.75 4.32 4.49 1plsA3 LYS 45 HB2 0.15 -0.02 0.12 -0.04 1.87 2.08 1plsA3 LYS 45 HB3 0.24 -0.04 0.19 -0.04 1.79 2.14 1plsA3 LYS 45 HG2 0.38 0.03 -0.20 -0.04 1.46 1.63 1plsA3 LYS 45 HG3 0.18 -0.02 -0.01 -0.04 1.46 1.58 1plsA3 LYS 45 HD2 0.10 -0.04 0.02 -0.04 1.69 1.73 1plsA3 LYS 45 HD3 0.14 -0.02 -0.02 -0.04 1.68 1.74 1plsA3 LYS 45 HE2 0.07 0.05 -0.07 -0.04 2.99 3.00 1plsA3 LYS 45 HE3 0.13 0.02 -0.10 -0.04 2.99 3.00 1plsA3 GLY 46 H -0.43 0.28 0.03 -0.55 8.43 7.76 1plsA3 GLY 46 HA2 -0.09 0.07 0.47 -0.51 4.01 3.95 1plsA3 GLY 46 HA3 0.18 0.03 0.28 -0.51 4.01 3.98 1plsA3 MET 47 H -0.22 0.21 0.09 -0.55 8.47 8.00 1plsA3 MET 47 HA -0.58 0.29 1.18 -0.75 4.52 4.66 1plsA3 MET 47 HB2 -0.16 -0.03 0.09 -0.04 2.15 2.01 1plsA3 MET 47 HB3 -0.18 0.06 -0.05 -0.04 2.03 1.82 1plsA3 MET 47 HG2 -0.35 -0.05 -0.02 -0.04 2.63 2.17 1plsA3 MET 47 HG3 -0.33 -0.12 -0.39 -0.04 2.56 1.68 1plsA3 MET 47 HE3 -0.07 0.01 -0.05 -0.04 2.10 1.95 1plsA3 ILE 48 H -0.16 0.39 0.26 -0.55 8.25 8.19 1plsA3 ILE 48 HA -0.10 0.16 0.73 -0.75 4.18 4.22 1plsA3 ILE 48 HB -0.05 -0.08 0.15 -0.04 1.89 1.87 1plsA3 ILE 48 HG12 -0.55 0.02 -0.06 -0.04 1.49 0.86 1plsA3 ILE 48 HG13 -0.27 -0.01 -0.19 -0.04 1.21 0.70 1plsA3 ILE 48 HG23 -0.06 0.00 -0.10 -0.04 0.93 0.73 1plsA3 ILE 48 HD13 -0.07 -0.00 -0.07 -0.04 0.88 0.70 1plsA3 PRO 49 HA -0.03 0.16 0.50 -0.51 4.44 4.55 1plsA3 PRO 49 HB2 -0.01 -0.06 0.06 -0.04 2.28 2.23 1plsA3 PRO 49 HB3 -0.02 0.14 0.12 -0.04 2.02 2.22 1plsA3 PRO 49 HG2 -0.01 -0.23 0.23 -0.04 2.03 1.99 1plsA3 PRO 49 HG3 0.00 0.11 0.13 -0.04 2.03 2.23 1plsA3 PRO 49 HD2 -0.02 0.02 0.31 -0.04 3.68 3.94 1plsA3 PRO 49 HD3 -0.02 0.36 0.32 -0.04 3.65 4.27 1plsA3 LEU 50 H -0.02 0.29 0.12 -0.55 8.37 8.22 1plsA3 LEU 50 HA -0.03 0.07 0.49 -0.75 4.35 4.12 1plsA3 LEU 50 HB2 -0.02 -0.03 -0.30 -0.04 1.64 1.26 1plsA3 LEU 50 HB3 -0.02 0.12 0.07 -0.04 1.64 1.76 1plsA3 LEU 50 HG -0.03 -0.05 -0.10 -0.04 1.64 1.42 1plsA3 LEU 50 HD13 -0.03 -0.06 -0.15 -0.04 0.93 0.65 1plsA3 LEU 50 HD23 -0.02 0.04 -0.25 -0.04 0.89 0.61 1plsA3 LYS 51 H -0.02 0.15 -0.80 -0.55 8.42 7.20 1plsA3 LYS 51 HA -0.01 0.25 0.72 -0.75 4.32 4.52 1plsA3 LYS 51 HB2 -0.01 -0.22 0.13 -0.04 1.87 1.74 1plsA3 LYS 51 HB3 -0.01 0.09 0.01 -0.04 1.79 1.84 1plsA3 LYS 51 HG2 -0.01 -0.13 -0.25 -0.04 1.46 1.03 1plsA3 LYS 51 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1plsA3 LYS 51 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1plsA3 LYS 51 HD3 -0.01 0.09 -0.09 -0.04 1.68 1.64 1plsA3 LYS 51 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1plsA3 LYS 51 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1plsA3 GLY 52 H -0.01 -0.06 0.05 -0.55 8.43 7.86 1plsA3 GLY 52 HA2 -0.02 0.28 0.71 -0.51 4.01 4.48 1plsA3 GLY 52 HA3 -0.01 0.02 0.38 -0.51 4.01 3.88 1plsA3 SER 53 H -0.02 0.15 -0.05 -0.55 8.46 7.98 1plsA3 SER 53 HA -0.00 0.30 0.53 -0.75 4.49 4.56 1plsA3 SER 53 HB2 -0.04 0.07 -0.09 -0.04 3.95 3.86 1plsA3 SER 53 HB3 -0.01 -0.10 -0.12 -0.04 3.93 3.66 1plsA3 THR 54 H -0.00 -0.11 0.02 -0.55 8.28 7.64 1plsA3 THR 54 HA -0.03 0.27 0.86 -0.75 4.39 4.75 1plsA3 THR 54 HB -0.00 0.13 -0.03 -0.04 4.32 4.38 1plsA3 THR 54 HG23 0.02 -0.04 -0.19 -0.04 1.22 0.96 1plsA3 LEU 55 H -0.03 0.26 0.14 -0.55 8.37 8.20 1plsA3 LEU 55 HA -0.09 0.10 0.78 -0.75 4.35 4.38 1plsA3 LEU 55 HB2 -0.19 0.02 -0.22 -0.04 1.64 1.22 1plsA3 LEU 55 HB3 -0.10 0.02 -0.01 -0.04 1.64 1.51 1plsA3 LEU 55 HG -0.36 0.01 -0.09 -0.04 1.64 1.15 1plsA3 LEU 55 HD13 -0.06 0.00 -0.42 -0.04 0.93 0.41 1plsA3 LEU 55 HD23 -0.99 -0.05 -0.07 -0.04 0.89 -0.26 1plsA3 THR 56 H 0.14 0.08 -0.02 -0.55 8.28 7.93 1plsA3 THR 56 HA 0.08 0.19 0.99 -0.75 4.39 4.89 1plsA3 THR 56 HB 0.18 -0.24 0.26 -0.04 4.32 4.48 1plsA3 THR 56 HG23 0.11 0.06 0.05 -0.04 1.22 1.40 1plsA3 SER 57 H 0.10 0.22 0.11 -0.55 8.46 8.34 1plsA3 SER 57 HA 0.22 -0.03 0.67 -0.75 4.49 4.60 1plsA3 SER 57 HB2 0.21 -0.04 -0.05 -0.04 3.95 4.03 1plsA3 SER 57 HB3 0.14 -0.04 -0.35 -0.04 3.93 3.64 1plsA3 PRO 58 HA 0.20 0.09 0.31 -0.51 4.44 4.53 1plsA3 PRO 58 HB2 0.08 0.02 0.13 -0.04 2.28 2.47 1plsA3 PRO 58 HB3 0.07 -0.01 0.10 -0.04 2.02 2.13 1plsA3 PRO 58 HG2 0.07 0.03 -0.08 -0.04 2.03 2.00 1plsA3 PRO 58 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 1plsA3 PRO 58 HD2 0.08 0.11 0.25 -0.04 3.68 4.07 1plsA3 PRO 58 HD3 0.09 0.09 0.19 -0.04 3.65 3.97 1plsA3 CYS 59 H 0.15 0.22 0.15 -0.55 8.50 8.46 1plsA3 CYS 59 HA 0.18 0.07 0.67 -0.75 4.58 4.74 1plsA3 CYS 59 HB2 0.27 -0.04 -0.08 -0.04 2.97 3.08 1plsA3 CYS 59 HB3 0.28 0.17 -0.25 -0.04 2.97 3.13 1plsA3 GLN 60 H 0.17 0.13 0.02 -0.55 8.47 8.24 1plsA3 GLN 60 HA 0.06 0.05 0.35 -0.75 4.36 4.06 1plsA3 GLN 60 HB2 0.47 0.08 -0.58 -0.04 2.15 2.08 1plsA3 GLN 60 HB3 0.35 -0.19 0.02 -0.04 2.02 2.15 1plsA3 GLN 60 HG2 -0.02 0.03 0.04 -0.04 2.40 2.41 1plsA3 GLN 60 HG3 -0.16 0.07 -0.09 -0.04 2.39 2.18 1plsA3 GLN 60 HE21 -0.19 -0.01 0.12 -0.04 6.97 6.85 1plsA3 GLN 60 HE22 -0.42 0.09 0.05 -0.04 7.69 7.37 1plsA3 ASP 61 H 0.01 0.15 0.16 -0.55 8.40 8.17 1plsA3 ASP 61 HA 0.06 0.22 0.82 -0.75 4.63 4.98 1plsA3 ASP 61 HB2 0.02 0.01 0.05 -0.04 2.71 2.75 1plsA3 ASP 61 HB3 0.02 0.07 0.10 -0.04 2.70 2.85 1plsA3 PHE 62 H 0.35 0.01 0.02 -0.55 8.34 8.17 1plsA3 PHE 62 HA -0.07 0.22 0.60 -0.75 4.62 4.62 1plsA3 PHE 62 HB2 -0.02 0.08 0.10 -0.04 3.15 3.27 1plsA3 PHE 62 HB3 -0.01 -0.04 0.06 -0.04 3.06 3.02 1plsA3 PHE 62 HD2 0.03 -0.10 -0.10 -0.04 7.28 7.07 1plsA3 PHE 62 HE2 0.14 0.03 -0.16 -0.04 7.38 7.36 1plsA3 PHE 62 HZ -0.24 0.02 -0.12 -0.04 7.32 6.94 1plsA3 GLY 63 H 0.21 -0.02 -0.61 -0.55 8.43 7.47 1plsA3 GLY 63 HA2 -0.82 0.24 0.74 -0.51 4.01 3.66 1plsA3 GLY 63 HA3 -0.51 0.04 0.13 -0.51 4.01 3.16 1plsA3 LYS 64 H -0.03 -0.02 -0.23 -0.55 8.42 7.59 1plsA3 LYS 64 HA -0.11 -0.10 0.33 -0.75 4.32 3.68 1plsA3 LYS 64 HB2 -0.02 0.05 0.16 -0.04 1.87 2.02 1plsA3 LYS 64 HB3 -0.05 0.08 0.17 -0.04 1.79 1.95 1plsA3 LYS 64 HG2 -0.08 0.03 -0.05 -0.04 1.46 1.32 1plsA3 LYS 64 HG3 -0.11 -0.04 -0.07 -0.04 1.46 1.20 1plsA3 LYS 64 HD2 -0.04 0.00 -0.01 -0.04 1.69 1.59 1plsA3 LYS 64 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.61 1plsA3 LYS 64 HE2 -0.00 0.00 0.05 -0.04 2.99 3.01 1plsA3 LYS 64 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98 1plsA3 ARG 65 H -0.21 -0.05 0.24 -0.55 8.46 7.88 1plsA3 ARG 65 HA -0.16 0.18 0.73 -0.75 4.34 4.34 1plsA3 ARG 65 HB2 -0.28 0.17 -0.21 -0.04 1.90 1.54 1plsA3 ARG 65 HB3 -0.21 -0.15 0.10 -0.04 1.80 1.50 1plsA3 ARG 65 HG2 -0.13 -0.04 -0.02 -0.04 1.67 1.44 1plsA3 ARG 65 HG3 -0.15 0.12 -0.02 -0.04 1.67 1.58 1plsA3 ARG 65 HD2 -0.25 -0.01 -0.07 -0.04 3.22 2.85 1plsA3 ARG 65 HD3 -0.14 -0.03 -0.04 -0.04 3.22 2.96 1plsA3 MET 66 H -0.21 0.12 0.15 -0.55 8.47 7.98 1plsA3 MET 66 HA -0.13 0.21 0.87 -0.75 4.52 4.72 1plsA3 MET 66 HB2 -0.15 -0.06 0.09 -0.04 2.15 1.99 1plsA3 MET 66 HB3 -0.06 0.12 0.08 -0.04 2.03 2.13 1plsA3 MET 66 HG2 -0.05 0.04 0.02 -0.04 2.63 2.59 1plsA3 MET 66 HG3 -0.08 -0.02 -0.01 -0.04 2.56 2.40 1plsA3 MET 66 HE3 0.00 -0.00 0.01 -0.04 2.10 2.08 1plsA3 PHE 67 H -0.14 0.02 -0.02 -0.55 8.34 7.65 1plsA3 PHE 67 HA -0.02 0.04 0.26 -0.75 4.62 4.14 1plsA3 PHE 67 HB2 -0.08 0.01 -0.62 -0.04 3.15 2.42 1plsA3 PHE 67 HB3 -0.00 -0.12 0.03 -0.04 3.06 2.93 1plsA3 PHE 67 HD2 0.04 -0.06 -0.21 -0.04 7.28 7.00 1plsA3 PHE 67 HE2 0.05 -0.05 0.00 -0.04 7.38 7.34 1plsA3 PHE 67 HZ 0.04 0.02 0.00 -0.04 7.32 7.34 1plsA3 VAL 68 H 0.05 0.15 0.11 -0.55 8.24 8.00 1plsA3 VAL 68 HA 0.00 0.34 1.28 -0.75 4.13 4.99 1plsA3 VAL 68 HB -0.40 -0.02 -0.06 -0.04 2.12 1.60 1plsA3 VAL 68 HG13 -0.19 -0.10 -0.06 -0.04 0.97 0.58 1plsA3 VAL 68 HG23 0.13 0.04 -0.14 -0.04 0.95 0.93 1plsA3 PHE 69 H 0.14 0.28 0.25 -0.55 8.34 8.46 1plsA3 PHE 69 HA 0.19 0.30 0.91 -0.75 4.62 5.26 1plsA3 PHE 69 HB2 0.10 0.14 0.07 -0.04 3.15 3.42 1plsA3 PHE 69 HB3 0.18 -0.11 -0.08 -0.04 3.06 3.01 1plsA3 PHE 69 HD2 0.14 -0.03 -0.39 -0.04 7.28 6.95 1plsA3 PHE 69 HE2 -1.04 -0.03 -0.12 -0.04 7.38 6.15 1plsA3 PHE 69 HZ -0.61 -0.00 -0.13 -0.04 7.32 6.54 1plsA3 LYS 70 H 0.40 0.43 0.24 -0.55 8.42 8.93 1plsA3 LYS 70 HA 0.08 0.47 1.04 -0.75 4.32 5.15 1plsA3 LYS 70 HB2 0.27 -0.03 -0.13 -0.04 1.87 1.94 1plsA3 LYS 70 HB3 0.18 -0.03 0.13 -0.04 1.79 2.04 1plsA3 LYS 70 HG2 -0.17 0.08 -0.20 -0.04 1.46 1.13 1plsA3 LYS 70 HG3 -0.09 -0.04 -0.12 -0.04 1.46 1.17 1plsA3 LYS 70 HD2 0.06 -0.03 -0.20 -0.04 1.69 1.48 1plsA3 LYS 70 HD3 0.01 0.02 -0.18 -0.04 1.68 1.48 1plsA3 LYS 70 HE2 0.16 -0.09 -0.02 -0.04 2.99 3.01 1plsA3 LYS 70 HE3 0.10 0.02 -0.02 -0.04 2.99 3.04 1plsA3 ILE 71 H 0.25 0.47 0.26 -0.55 8.25 8.69 1plsA3 ILE 71 HA 0.08 0.24 0.63 -0.75 4.18 4.37 1plsA3 ILE 71 HB 0.26 -0.02 0.13 -0.04 1.89 2.22 1plsA3 ILE 71 HG12 -0.15 0.27 0.09 -0.04 1.49 1.66 1plsA3 ILE 71 HG13 -0.15 -0.18 -0.05 -0.04 1.21 0.79 1plsA3 ILE 71 HG23 0.02 -0.04 -0.07 -0.04 0.93 0.80 1plsA3 ILE 71 HD13 -0.15 -0.01 -0.08 -0.04 0.88 0.59 1plsA3 THR 72 H 0.02 0.17 0.12 -0.55 8.28 8.05 1plsA3 THR 72 HA 0.03 0.31 0.68 -0.75 4.39 4.66 1plsA3 THR 72 HB 0.01 -0.05 0.12 -0.04 4.32 4.37 1plsA3 THR 72 HG23 0.01 0.04 -0.14 -0.04 1.22 1.09 1plsA3 THR 73 H 0.10 0.53 0.07 -0.55 8.28 8.42 1plsA3 THR 73 HA 0.01 0.02 0.41 -0.75 4.39 4.07 1plsA3 THR 73 HB 0.02 0.02 0.22 -0.04 4.32 4.54 1plsA3 THR 73 HG23 0.09 0.09 0.11 -0.04 1.22 1.46 1plsA3 THR 74 H 0.00 0.04 0.04 -0.55 8.28 7.82 1plsA3 THR 74 HA 0.00 0.28 0.46 -0.75 4.39 4.38 1plsA3 THR 74 HB -0.00 0.08 0.16 -0.04 4.32 4.52 1plsA3 THR 74 HG23 -0.00 -0.05 0.06 -0.04 1.22 1.19 1plsA3 LYS 75 H 0.02 -0.08 -0.70 -0.55 8.42 7.10 1plsA3 LYS 75 HA 0.01 0.19 0.58 -0.75 4.32 4.34 1plsA3 LYS 75 HB2 0.02 -0.04 0.03 -0.04 1.87 1.83 1plsA3 LYS 75 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.74 1plsA3 LYS 75 HG2 0.01 0.06 0.13 -0.04 1.46 1.62 1plsA3 LYS 75 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 1plsA3 LYS 75 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 1plsA3 LYS 75 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1plsA3 LYS 75 HE2 0.01 0.00 0.01 -0.04 2.99 2.98 1plsA3 LYS 75 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1plsA3 GLN 76 H 0.01 0.41 -0.70 -0.55 8.47 7.65 1plsA3 GLN 76 HA 0.01 0.03 0.18 -0.75 4.36 3.83 1plsA3 GLN 76 HB2 0.01 -0.01 -0.52 -0.04 2.15 1.59 1plsA3 GLN 76 HB3 0.01 -0.00 0.25 -0.04 2.02 2.23 1plsA3 GLN 76 HG2 0.01 -0.04 0.04 -0.04 2.40 2.37 1plsA3 GLN 76 HG3 0.01 0.03 -0.02 -0.04 2.39 2.37 1plsA3 GLN 76 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1plsA3 GLN 76 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63 1plsA3 GLN 77 H 0.04 0.07 -0.37 -0.55 8.47 7.66 1plsA3 GLN 77 HA -0.01 0.20 0.83 -0.75 4.36 4.62 1plsA3 GLN 77 HB2 0.09 -0.11 -0.04 -0.04 2.15 2.04 1plsA3 GLN 77 HB3 0.23 -0.04 0.01 -0.04 2.02 2.19 1plsA3 GLN 77 HG2 0.00 0.07 0.03 -0.04 2.40 2.46 1plsA3 GLN 77 HG3 0.06 -0.00 -0.04 -0.04 2.39 2.37 1plsA3 GLN 77 HE21 -0.09 0.01 0.02 -0.04 6.97 6.86 1plsA3 GLN 77 HE22 -0.10 -0.02 -0.01 -0.04 7.69 7.52 1plsA3 ASP 78 H -0.08 0.18 0.11 -0.55 8.40 8.06 1plsA3 ASP 78 HA -0.11 0.37 0.64 -0.75 4.63 4.77 1plsA3 ASP 78 HB2 -0.19 -0.02 0.06 -0.04 2.71 2.52 1plsA3 ASP 78 HB3 -0.43 -0.04 -0.02 -0.04 2.70 2.17 1plsA3 HIS 79 H -0.25 0.38 0.21 -0.55 8.41 8.21 1plsA3 HIS 79 HA -0.33 0.17 0.81 -0.75 4.63 4.53 1plsA3 HIS 79 HB2 -0.04 -0.09 0.06 -0.04 3.26 3.14 1plsA3 HIS 79 HB3 -0.12 0.01 -0.09 -0.04 3.20 2.95 1plsA3 HIS 79 HD2 -0.02 0.16 -0.38 -0.04 6.97 6.68 1plsA3 HIS 79 HE1 0.24 -0.02 -0.10 -0.04 7.75 7.83 1plsA3 PHE 80 H -0.21 0.21 0.12 -0.55 8.34 7.91 1plsA3 PHE 80 HA 0.12 0.34 0.96 -0.75 4.62 5.28 1plsA3 PHE 80 HB2 -0.52 -0.09 0.11 -0.04 3.15 2.61 1plsA3 PHE 80 HB3 0.69 0.04 -0.03 -0.04 3.06 3.71 1plsA3 PHE 80 HD2 0.05 0.04 -0.04 -0.04 7.28 7.28 1plsA3 PHE 80 HE2 -0.02 0.03 -0.09 -0.04 7.38 7.26 1plsA3 PHE 80 HZ -0.02 0.02 -0.08 -0.04 7.32 7.19 1plsA3 PHE 81 H 0.07 0.50 0.34 -0.55 8.34 8.70 1plsA3 PHE 81 HA 0.05 0.31 0.85 -0.75 4.62 5.07 1plsA3 PHE 81 HB2 -0.40 0.06 -0.13 -0.04 3.15 2.64 1plsA3 PHE 81 HB3 -0.65 -0.03 -0.27 -0.04 3.06 2.07 1plsA3 PHE 81 HD2 -0.81 -0.06 -0.16 -0.04 7.28 6.21 1plsA3 PHE 81 HE2 -0.77 -0.03 -0.14 -0.04 7.38 6.39 1plsA3 PHE 81 HZ -0.17 -0.02 -0.11 -0.04 7.32 6.99 1plsA3 GLN 82 H -0.62 0.46 0.20 -0.55 8.47 7.96 1plsA3 GLN 82 HA -0.49 0.24 1.01 -0.75 4.36 4.36 1plsA3 GLN 82 HB2 -0.43 0.01 -0.23 -0.04 2.15 1.46 1plsA3 GLN 82 HB3 -0.31 0.01 0.05 -0.04 2.02 1.73 1plsA3 GLN 82 HG2 -0.28 0.03 -0.22 -0.04 2.40 1.88 1plsA3 GLN 82 HG3 -0.31 -0.19 -0.25 -0.04 2.39 1.60 1plsA3 GLN 82 HE21 -0.29 0.05 -0.34 -0.04 6.97 6.36 1plsA3 GLN 82 HE22 -0.19 0.02 -0.09 -0.04 7.69 7.39 1plsA3 ALA 83 H -0.44 0.40 0.14 -0.55 8.40 7.96 1plsA3 ALA 83 HA -0.71 0.17 0.74 -0.75 4.34 3.78 1plsA3 ALA 83 HB3 -0.27 -0.01 -0.04 -0.04 1.41 1.05 1plsA3 ALA 84 H -0.28 0.11 -0.06 -0.55 8.40 7.63 1plsA3 ALA 84 HA -0.18 0.08 0.37 -0.75 4.34 3.86 1plsA3 ALA 84 HB3 -0.65 0.04 0.04 -0.04 1.41 0.81 1plsA3 PHE 85 H -1.29 0.05 0.14 -0.55 8.34 6.69 1plsA3 PHE 85 HA 0.19 0.40 0.98 -0.75 4.62 5.44 1plsA3 PHE 85 HB2 0.08 -0.22 0.13 -0.04 3.15 3.10 1plsA3 PHE 85 HB3 0.07 0.17 0.14 -0.04 3.06 3.40 1plsA3 PHE 85 HD2 0.04 -0.08 -0.04 -0.04 7.28 7.16 1plsA3 PHE 85 HE2 0.04 0.08 0.02 -0.04 7.38 7.47 1plsA3 PHE 85 HZ 0.04 0.09 0.01 -0.04 7.32 7.43 1plsA3 LEU 86 H 0.40 0.28 0.21 -0.55 8.37 8.71 1plsA3 LEU 86 HA -0.75 0.09 0.44 -0.75 4.35 3.38 1plsA3 LEU 86 HB2 0.07 0.06 0.14 -0.04 1.64 1.87 1plsA3 LEU 86 HB3 0.44 0.07 0.19 -0.04 1.64 2.30 1plsA3 LEU 86 HG 0.04 0.01 -0.32 -0.04 1.64 1.32 1plsA3 LEU 86 HD13 0.11 0.03 0.01 -0.04 0.93 1.04 1plsA3 LEU 86 HD23 0.16 -0.05 0.02 -0.04 0.89 0.98 1plsA3 GLU 87 H 0.29 0.03 -0.42 -0.55 8.60 7.95 1plsA3 GLU 87 HA 0.07 0.18 0.47 -0.75 4.29 4.26 1plsA3 GLU 87 HB2 0.29 -0.03 0.12 -0.04 2.09 2.43 1plsA3 GLU 87 HB3 0.32 0.03 0.05 -0.04 1.99 2.35 1plsA3 GLU 87 HG2 0.07 0.04 0.03 -0.04 2.34 2.44 1plsA3 GLU 87 HG3 0.07 0.02 0.01 -0.04 2.34 2.41 1plsA3 GLU 88 H 0.29 0.09 0.01 -0.55 8.60 8.44 1plsA3 GLU 88 HA 0.13 0.13 0.38 -0.75 4.29 4.18 1plsA3 GLU 88 HB2 -0.40 -0.07 0.13 -0.04 2.09 1.71 1plsA3 GLU 88 HB3 -0.14 0.01 -0.05 -0.04 1.99 1.77 1plsA3 GLU 88 HG2 0.10 0.05 0.01 -0.04 2.34 2.46 1plsA3 GLU 88 HG3 0.17 0.03 0.05 -0.04 2.34 2.55 1plsA3 ARG 89 H -0.07 0.24 -0.70 -0.55 8.46 7.37 1plsA3 ARG 89 HA 0.09 0.06 0.48 -0.75 4.34 4.22 1plsA3 ARG 89 HB2 -0.25 -0.00 -0.02 -0.04 1.90 1.58 1plsA3 ARG 89 HB3 -0.69 -0.04 0.17 -0.04 1.80 1.20 1plsA3 ARG 89 HG2 -0.08 -0.05 -0.22 -0.04 1.67 1.27 1plsA3 ARG 89 HG3 -0.48 -0.02 -0.11 -0.04 1.67 1.01 1plsA3 ARG 89 HD2 -1.94 -0.01 -0.00 -0.04 3.22 1.23 1plsA3 ARG 89 HD3 -0.44 0.03 -0.25 -0.04 3.22 2.51 1plsA3 ASP 90 H -0.18 0.58 0.02 -0.55 8.40 8.27 1plsA3 ASP 90 HA -0.07 0.02 0.41 -0.75 4.63 4.24 1plsA3 ASP 90 HB2 -0.12 -0.00 0.14 -0.04 2.71 2.69 1plsA3 ASP 90 HB3 -0.06 0.15 0.16 -0.04 2.70 2.91 1plsA3 ALA 91 H 0.03 0.21 -0.78 -0.55 8.40 7.31 1plsA3 ALA 91 HA -0.05 0.11 0.54 -0.75 4.34 4.19 1plsA3 ALA 91 HB3 -0.02 0.07 0.02 -0.04 1.41 1.45 1plsA3 TRP 92 H 0.26 0.40 -0.25 -0.55 7.97 7.83 1plsA3 TRP 92 HA -0.03 0.06 0.53 -0.75 4.62 4.44 1plsA3 TRP 92 HB2 0.23 0.24 0.23 -0.04 3.23 3.90 1plsA3 TRP 92 HB3 0.20 -0.04 -0.06 -0.04 3.23 3.28 1plsA3 TRP 92 HD1 -0.01 0.14 0.05 -0.04 7.22 7.36 1plsA3 TRP 92 HE1 -0.12 -0.02 -0.11 -0.04 10.20 9.91 1plsA3 TRP 92 HE3 -0.12 -0.04 -0.03 -0.04 7.59 7.37 1plsA3 TRP 92 HZ2 -0.24 -0.07 -0.17 -0.04 7.44 6.91 1plsA3 TRP 92 HZ3 -0.05 -0.05 -0.13 -0.04 7.13 6.87 1plsA3 TRP 92 HH2 -0.15 0.22 -0.26 -0.04 7.19 6.96 1plsA3 VAL 93 H 0.10 0.41 -0.24 -0.55 8.24 7.95 1plsA3 VAL 93 HA -0.32 0.08 0.47 -0.75 4.13 3.60 1plsA3 VAL 93 HB -0.17 -0.01 -0.06 -0.04 2.12 1.84 1plsA3 VAL 93 HG13 0.08 -0.04 -0.13 -0.04 0.97 0.84 1plsA3 VAL 93 HG23 -0.06 0.01 -0.05 -0.04 0.95 0.81 1plsA3 ARG 94 H -0.06 0.41 -0.27 -0.55 8.46 7.99 1plsA3 ARG 94 HA -0.08 0.08 0.45 -0.75 4.34 4.04 1plsA3 ARG 94 HB2 -0.06 -0.02 0.06 -0.04 1.90 1.84 1plsA3 ARG 94 HB3 -0.06 0.07 0.12 -0.04 1.80 1.90 1plsA3 ARG 94 HG2 -0.07 0.02 0.20 -0.04 1.67 1.77 1plsA3 ARG 94 HG3 -0.09 -0.01 -0.30 -0.04 1.67 1.23 1plsA3 ARG 94 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.11 1plsA3 ARG 94 HD3 -0.05 -0.07 -0.01 -0.04 3.22 3.05 1plsA3 ASP 95 H -0.12 0.20 -0.55 -0.55 8.40 7.38 1plsA3 ASP 95 HA -0.13 0.13 0.54 -0.75 4.63 4.41 1plsA3 ASP 95 HB2 -0.28 0.42 0.18 -0.04 2.71 2.99 1plsA3 ASP 95 HB3 -0.35 -0.04 0.02 -0.04 2.70 2.29 1plsA3 ILE 96 H -0.12 0.44 -0.15 -0.55 8.25 7.87 1plsA3 ILE 96 HA -0.08 0.05 0.42 -0.75 4.18 3.82 1plsA3 ILE 96 HB -0.16 0.16 0.10 -0.04 1.89 1.95 1plsA3 ILE 96 HG12 0.07 -0.08 0.00 -0.04 1.49 1.44 1plsA3 ILE 96 HG13 0.08 0.03 0.06 -0.04 1.21 1.35 1plsA3 ILE 96 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.66 1plsA3 ILE 96 HD13 0.31 -0.01 -0.06 -0.04 0.88 1.08 1plsA3 ASN 97 H -0.15 0.31 -0.44 -0.55 8.53 7.70 1plsA3 ASN 97 HA -0.11 0.07 0.43 -0.75 4.76 4.39 1plsA3 ASN 97 HB2 -0.18 -0.04 0.04 -0.04 2.88 2.65 1plsA3 ASN 97 HB3 -0.11 0.06 0.09 -0.04 2.79 2.79 1plsA3 ASN 97 HD21 -0.06 -0.00 -0.09 -0.04 7.03 6.84 1plsA3 ASN 97 HD22 -0.07 0.00 -0.13 -0.04 7.74 7.50 1plsA3 LYS 98 H -0.09 0.26 -0.48 -0.55 8.42 7.56 1plsA3 LYS 98 HA -0.05 0.06 0.41 -0.75 4.32 3.99 1plsA3 LYS 98 HB2 -0.06 0.05 0.18 -0.04 1.87 2.00 1plsA3 LYS 98 HB3 -0.07 0.02 0.18 -0.04 1.79 1.87 1plsA3 LYS 98 HG2 -0.04 -0.02 -0.16 -0.04 1.46 1.19 1plsA3 LYS 98 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.38 1plsA3 LYS 98 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 1plsA3 LYS 98 HD3 -0.04 0.03 -0.00 -0.04 1.68 1.62 1plsA3 LYS 98 HE2 -0.04 -0.00 -0.06 -0.04 2.99 2.85 1plsA3 LYS 98 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1plsA3 ALA 99 H -0.07 0.43 -0.33 -0.55 8.40 7.88 1plsA3 ALA 99 HA -0.04 0.06 0.43 -0.75 4.34 4.03 1plsA3 ALA 99 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 1plsA3 ILE 100 H -0.06 0.35 -0.35 -0.55 8.25 7.64 1plsA3 ILE 100 HA -0.03 0.09 0.40 -0.75 4.18 3.88 1plsA3 ILE 100 HB -0.06 0.11 0.06 -0.04 1.89 1.96 1plsA3 ILE 100 HG12 -0.04 -0.11 -0.02 -0.04 1.49 1.28 1plsA3 ILE 100 HG13 -0.05 0.01 0.02 -0.04 1.21 1.15 1plsA3 ILE 100 HG23 -0.03 0.00 -0.17 -0.04 0.93 0.69 1plsA3 ILE 100 HD13 -0.06 -0.05 -0.10 -0.04 0.88 0.63 1plsA3 LYS 101 H -0.05 0.34 -0.51 -0.55 8.42 7.65 1plsA3 LYS 101 HA -0.03 0.09 0.57 -0.75 4.32 4.20 1plsA3 LYS 101 HB2 -0.04 0.33 0.16 -0.04 1.87 2.28 1plsA3 LYS 101 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.67 1plsA3 LYS 101 HG2 -0.03 0.00 -0.01 -0.04 1.46 1.37 1plsA3 LYS 101 HG3 -0.03 -0.06 -0.00 -0.04 1.46 1.33 1plsA3 LYS 101 HD2 -0.02 -0.02 0.06 -0.04 1.69 1.66 1plsA3 LYS 101 HD3 -0.02 0.02 0.14 -0.04 1.68 1.77 1plsA3 LYS 101 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 1plsA3 LYS 101 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1plsA3 CYS 102 H -0.03 0.24 -0.56 -0.55 8.50 7.59 1plsA3 CYS 102 HA -0.02 0.10 0.68 -0.75 4.58 4.59 1plsA3 CYS 102 HB2 -0.02 0.08 0.08 -0.04 2.97 3.07 1plsA3 CYS 102 HB3 -0.02 0.07 0.15 -0.04 2.97 3.12 1plsA3 ILE 103 H -0.02 0.32 -0.16 -0.55 8.25 7.84 1plsA3 ILE 103 HA -0.01 0.05 0.60 -0.75 4.18 4.06 1plsA3 ILE 103 HB -0.02 0.12 0.27 -0.04 1.89 2.22 1plsA3 ILE 103 HG12 -0.01 0.05 0.16 -0.04 1.49 1.64 1plsA3 ILE 103 HG13 -0.01 -0.11 0.12 -0.04 1.21 1.17 1plsA3 ILE 103 HG23 -0.01 -0.06 0.07 -0.04 0.93 0.88 1plsA3 ILE 103 HD13 -0.00 -0.05 0.15 -0.04 0.88 0.93 1plsA3 GLU 104 H -0.02 0.22 -0.35 -0.55 8.60 7.91 1plsA3 GLU 104 HA -0.01 0.07 0.44 -0.75 4.29 4.03 1plsA3 GLU 104 HB2 -0.02 0.04 -0.02 -0.04 2.09 2.06 1plsA3 GLU 104 HB3 -0.01 -0.07 0.15 -0.04 1.99 2.01 1plsA3 GLU 104 HG2 -0.02 0.10 0.15 -0.04 2.34 2.53 1plsA3 GLU 104 HG3 -0.02 0.03 0.18 -0.04 2.34 2.50 1plsA3 GLY 105 H -0.01 0.20 -0.98 -0.55 8.43 7.09 1plsA3 GLY 105 HA2 -0.01 0.15 0.79 -0.51 4.01 4.43 1plsA3 GLY 105 HA3 -0.02 0.00 0.25 -0.51 4.01 3.73 1plsA3 LEU 106 H -0.00 0.33 -0.26 -0.55 8.37 7.90 1plsA3 LEU 106 HA 0.01 0.12 0.80 -0.75 4.35 4.53 1plsA3 LEU 106 HB2 0.00 0.11 0.30 -0.04 1.64 2.02 1plsA3 LEU 106 HB3 0.01 -0.06 0.31 -0.04 1.64 1.86 1plsA3 LEU 106 HG 0.02 0.07 -0.02 -0.04 1.64 1.67 1plsA3 LEU 106 HD13 0.02 -0.03 0.00 -0.04 0.93 0.88 1plsA3 LEU 106 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 1plsA3 GLU 107 H 0.03 0.32 -0.48 -0.55 8.60 7.92 1plsA3 GLU 107 HA 0.02 0.20 0.84 -0.75 4.29 4.59 1plsA3 GLU 107 HB2 0.02 0.02 -0.04 -0.04 2.09 2.05 1plsA3 GLU 107 HB3 0.02 -0.04 0.14 -0.04 1.99 2.07 1plsA3 GLU 107 HG2 0.00 0.10 -0.22 -0.04 2.34 2.18 1plsA3 GLU 107 HG3 0.00 -0.00 -0.36 -0.04 2.34 1.94 1plsA3 HIS 108 H 0.08 0.14 -0.25 -0.55 8.41 7.84 1plsA3 HIS 108 HA -0.01 0.03 0.44 -0.75 4.63 4.33 1plsA3 HIS 108 HB2 -0.00 0.10 -0.34 -0.04 3.26 2.98 1plsA3 HIS 108 HB3 0.02 -0.00 0.14 -0.04 3.20 3.32 1plsA3 HIS 108 HD2 -0.02 0.07 0.10 -0.04 6.97 7.08 1plsA3 HIS 108 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.68 1plsA3 HIS 109 H -0.12 0.16 -0.05 -0.55 8.41 7.85 1plsA3 HIS 109 HA -0.13 0.00 0.38 -0.75 4.63 4.13 1plsA3 HIS 109 HB2 -0.02 0.04 -0.48 -0.04 3.26 2.77 1plsA3 HIS 109 HB3 -0.01 -0.03 -0.06 -0.04 3.20 3.05 1plsA3 HIS 109 HD2 -0.01 0.05 0.15 -0.04 6.97 7.11 1plsA3 HIS 109 HE1 -0.07 -0.03 0.04 -0.04 7.75 7.64 1plsA3 HIS 110 H -0.21 0.15 0.06 -0.55 8.41 7.87 1plsA3 HIS 110 HA -0.34 0.05 0.64 -0.75 4.63 4.23 1plsA3 HIS 110 HB2 -0.15 -0.05 0.14 -0.04 3.26 3.17 1plsA3 HIS 110 HB3 -0.05 0.07 0.18 -0.04 3.20 3.35 1plsA3 HIS 110 HD2 -0.06 -0.01 0.01 -0.04 6.97 6.86 1plsA3 HIS 110 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 1plsA3 HIS 111 H -0.26 0.27 0.09 -0.55 8.41 7.97 1plsA3 HIS 111 HA 0.13 -0.01 0.29 -0.75 4.63 4.28 1plsA3 HIS 111 HB2 0.06 0.40 -0.02 -0.04 3.26 3.66 1plsA3 HIS 111 HB3 0.07 -0.18 0.15 -0.04 3.20 3.20 1plsA3 HIS 111 HD2 -0.08 0.08 -0.22 -0.04 6.97 6.70 1plsA3 HIS 111 HE1 0.07 0.01 -0.00 -0.04 7.75 7.78 1plsA3 HIS 112 H 0.31 0.01 0.12 -0.55 8.41 8.30 1plsA3 HIS 112 HA 0.15 0.13 0.55 -0.75 4.63 4.71 1plsA3 HIS 112 HB2 0.10 -0.07 0.18 -0.04 3.26 3.43 1plsA3 HIS 112 HB3 0.09 0.01 -0.01 -0.04 3.20 3.24 1plsA3 HIS 112 HD2 0.04 -0.02 -0.01 -0.04 6.97 6.94 1plsA3 HIS 112 HE1 0.04 0.03 -0.05 -0.04 7.75 7.73 1plsA3 HIS 113 H 0.26 -0.04 0.02 -0.55 8.41 8.10 1plsA3 HIS 113 HA 0.02 0.28 0.71 -0.75 4.63 4.89 1plsA3 HIS 113 HB2 0.05 -0.01 -0.05 -0.04 3.26 3.22 1plsA3 HIS 113 HB3 0.03 -0.01 0.07 -0.04 3.20 3.25 1plsA3 HIS 113 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 1plsA3 HIS 113 HE1 -0.01 -0.00 0.02 -0.04 7.75 7.71