============================================================================= 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 7.482 9.403 8.012 -99.200 -91.000 PHE 18 1.000 20.236 0.404 -12.843 -99.200 -91.000 TRP 21 1.040 14.757 -0.993 -1.360 -99.200 -91.000 TRP6 21 1.020 12.642 -1.598 -0.408 -99.200 -91.000 TRP 25 1.040 1.963 11.240 2.538 -99.200 -91.000 TRP6 25 1.020 2.586 11.543 4.832 -99.200 -91.000 PHE 35 1.000 2.590 3.816 -3.826 -99.200 -91.000 TYR 36 0.840 -0.455 10.960 -3.159 -99.200 -91.000 PHE 62 1.000 15.361 -6.128 -2.436 -99.200 -91.000 PHE 67 1.000 11.741 -4.883 10.964 -99.200 -91.000 PHE 69 1.000 3.447 -3.259 1.200 -99.200 -91.000 HIS 79 0.900 2.979 -1.987 -6.287 -99.200 -91.000 PHE 80 1.000 10.638 -5.396 -4.525 -99.200 -91.000 PHE 81 1.000 4.951 0.803 1.939 -99.200 -91.000 PHE 85 1.000 8.546 2.345 13.077 -99.200 -91.000 TRP 92 1.040 2.397 1.666 6.774 -99.200 -91.000 TRP6 92 1.020 1.166 2.887 5.119 -99.200 -91.000 HIS 108 0.900 -24.711 1.194 1.465 -99.200 -91.000 HIS 109 0.900 -27.776 -4.216 -1.958 -99.200 -91.000 HIS 110 0.900 -28.099 -0.998 6.217 -99.200 -91.000 HIS 111 0.900 -32.150 -8.903 3.501 -99.200 -91.000 HIS 112 0.900 -31.899 -4.437 11.484 -99.200 -91.000 HIS 113 0.900 -38.922 -2.727 8.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA25 MET 1 HA -0.00 -0.13 0.18 -0.75 4.52 3.80 1plsA25 MET 1 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.15 1plsA25 MET 1 HB3 -0.00 0.01 0.17 -0.04 2.03 2.17 1plsA25 MET 1 HG2 0.00 0.00 -0.06 -0.04 2.63 2.54 1plsA25 MET 1 HG3 -0.00 -0.03 0.02 -0.04 2.56 2.51 1plsA25 MET 1 HE3 0.02 0.00 -0.03 -0.04 2.10 2.05 1plsA25 GLU 2 H 0.00 0.09 -0.05 -0.55 8.60 8.09 1plsA25 GLU 2 HA 0.01 -0.03 0.38 -0.75 4.29 3.89 1plsA25 GLU 2 HB2 0.00 0.01 -0.47 -0.04 2.09 1.58 1plsA25 GLU 2 HB3 0.01 -0.09 -0.03 -0.04 1.99 1.84 1plsA25 GLU 2 HG2 0.01 0.00 0.28 -0.04 2.34 2.59 1plsA25 GLU 2 HG3 0.01 -0.04 0.12 -0.04 2.34 2.39 1plsA25 PRO 3 HA 0.02 0.10 0.40 -0.51 4.44 4.44 1plsA25 PRO 3 HB2 0.03 -0.01 0.09 -0.04 2.28 2.34 1plsA25 PRO 3 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1plsA25 PRO 3 HG2 0.01 0.14 -0.21 -0.04 2.03 1.92 1plsA25 PRO 3 HG3 0.00 0.05 -0.02 -0.04 2.03 2.03 1plsA25 PRO 3 HD2 0.00 0.07 -0.04 -0.04 3.68 3.67 1plsA25 PRO 3 HD3 0.00 0.15 -0.00 -0.04 3.65 3.76 1plsA25 LYS 4 H 0.04 0.14 0.06 -0.55 8.42 8.11 1plsA25 LYS 4 HA 0.05 0.10 0.72 -0.75 4.32 4.43 1plsA25 LYS 4 HB2 0.09 0.02 0.23 -0.04 1.87 2.17 1plsA25 LYS 4 HB3 0.08 -0.00 0.08 -0.04 1.79 1.91 1plsA25 LYS 4 HG2 0.04 0.05 -0.09 -0.04 1.46 1.42 1plsA25 LYS 4 HG3 0.05 -0.02 0.09 -0.04 1.46 1.53 1plsA25 LYS 4 HD2 0.05 -0.01 0.02 -0.04 1.69 1.70 1plsA25 LYS 4 HD3 0.07 0.00 0.03 -0.04 1.68 1.74 1plsA25 LYS 4 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 1plsA25 LYS 4 HE3 0.04 0.02 -0.02 -0.04 2.99 2.98 1plsA25 ARG 5 H 0.03 0.19 -0.03 -0.55 8.46 8.10 1plsA25 ARG 5 HA 0.02 -0.16 0.34 -0.75 4.34 3.79 1plsA25 ARG 5 HB2 0.07 0.18 0.27 -0.04 1.90 2.38 1plsA25 ARG 5 HB3 0.05 0.00 -0.22 -0.04 1.80 1.59 1plsA25 ARG 5 HG2 0.10 0.01 -0.14 -0.04 1.67 1.60 1plsA25 ARG 5 HG3 0.08 -0.25 -0.76 -0.04 1.67 0.71 1plsA25 ARG 5 HD2 0.16 0.20 0.01 -0.04 3.22 3.55 1plsA25 ARG 5 HD3 0.19 -0.04 -0.04 -0.04 3.22 3.29 1plsA25 ILE 6 H -0.02 0.03 0.24 -0.55 8.25 7.95 1plsA25 ILE 6 HA -0.04 0.09 0.39 -0.75 4.18 3.86 1plsA25 ILE 6 HB -0.08 -0.02 0.15 -0.04 1.89 1.90 1plsA25 ILE 6 HG12 -0.03 0.23 0.06 -0.04 1.49 1.71 1plsA25 ILE 6 HG13 -0.03 -0.24 0.17 -0.04 1.21 1.07 1plsA25 ILE 6 HG23 -0.09 0.01 -0.06 -0.04 0.93 0.75 1plsA25 ILE 6 HD13 -0.04 0.01 0.02 -0.04 0.88 0.83 1plsA25 ARG 7 H -0.14 0.36 0.10 -0.55 8.46 8.23 1plsA25 ARG 7 HA -0.30 0.22 0.92 -0.75 4.34 4.43 1plsA25 ARG 7 HB2 -0.48 0.01 -0.01 -0.04 1.90 1.37 1plsA25 ARG 7 HB3 -0.83 -0.13 0.03 -0.04 1.80 0.83 1plsA25 ARG 7 HG2 -2.36 -0.07 -0.08 -0.04 1.67 -0.88 1plsA25 ARG 7 HG3 -0.90 -0.07 0.05 -0.04 1.67 0.71 1plsA25 ARG 7 HD2 -0.50 0.02 -0.05 -0.04 3.22 2.66 1plsA25 ARG 7 HD3 -0.69 -0.06 -0.09 -0.04 3.22 2.33 1plsA25 GLU 8 H -0.28 0.19 0.11 -0.55 8.60 8.08 1plsA25 GLU 8 HA -0.05 0.31 0.87 -0.75 4.29 4.66 1plsA25 GLU 8 HB2 0.16 -0.02 0.00 -0.04 2.09 2.19 1plsA25 GLU 8 HB3 0.07 0.09 0.01 -0.04 1.99 2.12 1plsA25 GLU 8 HG2 0.06 -0.07 0.13 -0.04 2.34 2.42 1plsA25 GLU 8 HG3 0.21 0.01 -0.04 -0.04 2.34 2.48 1plsA25 GLY 9 H -0.45 0.53 0.28 -0.55 8.43 8.25 1plsA25 GLY 9 HA2 -0.52 0.14 0.57 -0.51 4.01 3.69 1plsA25 GLY 9 HA3 -0.11 -0.06 0.38 -0.51 4.01 3.71 1plsA25 TYR 10 H -0.60 0.14 0.08 -0.55 8.29 7.35 1plsA25 TYR 10 HA -0.03 0.35 1.14 -0.75 4.56 5.27 1plsA25 TYR 10 HB2 0.17 0.01 0.05 -0.04 3.06 3.24 1plsA25 TYR 10 HB3 0.57 0.01 -0.10 -0.04 2.98 3.42 1plsA25 TYR 10 HD2 0.22 -0.02 -0.02 -0.04 7.15 7.30 1plsA25 TYR 10 HE2 0.15 0.02 0.04 -0.04 6.85 7.02 1plsA25 LEU 11 H -0.25 0.19 0.09 -0.55 8.37 7.84 1plsA25 LEU 11 HA -0.40 0.20 0.93 -0.75 4.35 4.33 1plsA25 LEU 11 HB2 -1.02 -0.02 -0.06 -0.04 1.64 0.50 1plsA25 LEU 11 HB3 -1.62 0.01 -0.09 -0.04 1.64 -0.10 1plsA25 LEU 11 HG -0.84 -0.04 -0.15 -0.04 1.64 0.57 1plsA25 LEU 11 HD13 -0.32 -0.05 -0.33 -0.04 0.93 0.19 1plsA25 LEU 11 HD23 -1.37 -0.01 -0.14 -0.04 0.89 -0.67 1plsA25 VAL 12 H -0.37 0.50 0.26 -0.55 8.24 8.08 1plsA25 VAL 12 HA -0.12 0.26 0.74 -0.75 4.13 4.26 1plsA25 VAL 12 HB -0.00 -0.02 -0.25 -0.04 2.12 1.80 1plsA25 VAL 12 HG13 0.04 -0.01 0.10 -0.04 0.97 1.05 1plsA25 VAL 12 HG23 0.20 0.06 -0.65 -0.04 0.95 0.52 1plsA25 LYS 13 H -0.19 0.47 0.15 -0.55 8.42 8.30 1plsA25 LYS 13 HA -0.33 0.32 0.98 -0.75 4.32 4.54 1plsA25 LYS 13 HB2 -0.31 0.00 -0.05 -0.04 1.87 1.47 1plsA25 LYS 13 HB3 -0.26 -0.03 -0.12 -0.04 1.79 1.35 1plsA25 LYS 13 HG2 -0.18 -0.06 -0.03 -0.04 1.46 1.16 1plsA25 LYS 13 HG3 -0.04 0.15 0.07 -0.04 1.46 1.60 1plsA25 LYS 13 HD2 -0.77 -0.03 -0.16 -0.04 1.69 0.68 1plsA25 LYS 13 HD3 -1.07 0.02 -0.12 -0.04 1.68 0.46 1plsA25 LYS 13 HE2 -0.25 -0.01 -0.14 -0.04 2.99 2.55 1plsA25 LYS 13 HE3 -0.14 -0.01 -0.21 -0.04 2.99 2.59 1plsA25 LYS 14 H -0.95 0.25 0.11 -0.55 8.42 7.28 1plsA25 LYS 14 HA -1.19 0.13 0.50 -0.75 4.32 3.01 1plsA25 LYS 14 HB2 -2.16 -0.14 0.16 -0.04 1.87 -0.31 1plsA25 LYS 14 HB3 -0.60 -0.07 0.25 -0.04 1.79 1.34 1plsA25 LYS 14 HG2 -0.87 0.13 0.15 -0.04 1.46 0.82 1plsA25 LYS 14 HG3 -1.65 -0.07 0.07 -0.04 1.46 -0.24 1plsA25 LYS 14 HD2 -0.97 -0.09 0.04 -0.04 1.69 0.63 1plsA25 LYS 14 HD3 -0.49 0.16 0.01 -0.04 1.68 1.32 1plsA25 LYS 14 HE2 -0.74 -0.02 -0.02 -0.04 2.99 2.16 1plsA25 LYS 14 HE3 -1.41 -0.12 -0.00 -0.04 2.99 1.42 1plsA25 GLY 15 H -0.34 0.08 0.26 -0.55 8.43 7.89 1plsA25 GLY 15 HA2 -0.11 0.02 0.30 -0.51 4.01 3.71 1plsA25 GLY 15 HA3 -0.11 -0.03 0.37 -0.51 4.01 3.72 1plsA25 SER 16 H -0.03 0.10 0.17 -0.55 8.46 8.15 1plsA25 SER 16 HA -0.05 0.19 0.58 -0.75 4.49 4.46 1plsA25 SER 16 HB2 -0.01 0.01 0.13 -0.04 3.95 4.03 1plsA25 SER 16 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.91 1plsA25 VAL 17 H -0.03 -0.04 -0.33 -0.55 8.24 7.30 1plsA25 VAL 17 HA 0.06 0.08 0.74 -0.75 4.13 4.25 1plsA25 VAL 17 HB 0.05 -0.00 0.04 -0.04 2.12 2.17 1plsA25 VAL 17 HG13 0.01 -0.01 0.08 -0.04 0.97 1.00 1plsA25 VAL 17 HG23 0.19 -0.00 -0.16 -0.04 0.95 0.93 1plsA25 PHE 18 H -0.04 0.12 0.10 -0.55 8.34 7.97 1plsA25 PHE 18 HA -0.04 -0.00 0.31 -0.75 4.62 4.13 1plsA25 PHE 18 HB2 -0.05 0.09 -0.49 -0.04 3.15 2.66 1plsA25 PHE 18 HB3 -0.05 -0.02 -0.01 -0.04 3.06 2.94 1plsA25 PHE 18 HD2 -0.03 -0.04 -0.06 -0.04 7.28 7.12 1plsA25 PHE 18 HE2 -0.01 0.00 -0.00 -0.04 7.38 7.33 1plsA25 PHE 18 HZ -0.01 0.00 -0.00 -0.04 7.32 7.27 1plsA25 ASN 19 H 0.12 0.08 0.05 -0.55 8.53 8.23 1plsA25 ASN 19 HA -0.22 0.18 0.60 -0.75 4.76 4.57 1plsA25 ASN 19 HB2 -0.14 -0.01 0.09 -0.04 2.88 2.78 1plsA25 ASN 19 HB3 -0.05 -0.01 0.06 -0.04 2.79 2.76 1plsA25 ASN 19 HD21 0.07 -0.00 0.08 -0.04 7.03 7.13 1plsA25 ASN 19 HD22 0.02 0.03 0.23 -0.04 7.74 7.97 1plsA25 THR 20 H -0.23 0.44 0.03 -0.55 8.28 7.97 1plsA25 THR 20 HA 0.02 0.19 0.84 -0.75 4.39 4.68 1plsA25 THR 20 HB -0.04 -0.12 0.07 -0.04 4.32 4.19 1plsA25 THR 20 HG23 -0.01 0.02 -0.30 -0.04 1.22 0.88 1plsA25 TRP 21 H 0.06 0.20 0.01 -0.55 7.97 7.69 1plsA25 TRP 21 HA -0.16 0.09 0.47 -0.75 4.62 4.28 1plsA25 TRP 21 HB2 -0.16 -0.02 -0.06 -0.04 3.23 2.95 1plsA25 TRP 21 HB3 -0.15 0.01 -0.12 -0.04 3.23 2.93 1plsA25 TRP 21 HD1 -0.39 -0.07 -0.59 -0.04 7.22 6.14 1plsA25 TRP 21 HE1 -1.48 -0.08 -0.10 -0.04 10.20 8.50 1plsA25 TRP 21 HE3 -0.17 0.04 -0.31 -0.04 7.59 7.11 1plsA25 TRP 21 HZ2 0.06 -0.09 -0.03 -0.04 7.44 7.34 1plsA25 TRP 21 HZ3 -0.15 -0.02 -0.74 -0.04 7.13 6.18 1plsA25 TRP 21 HH2 0.18 -0.04 -0.19 -0.04 7.19 7.10 1plsA25 LYS 22 H -0.09 0.31 0.06 -0.55 8.42 8.15 1plsA25 LYS 22 HA 0.03 0.21 1.01 -0.75 4.32 4.82 1plsA25 LYS 22 HB2 -0.02 0.05 0.13 -0.04 1.87 1.98 1plsA25 LYS 22 HB3 0.00 0.03 0.10 -0.04 1.79 1.89 1plsA25 LYS 22 HG2 -0.01 0.00 -0.49 -0.04 1.46 0.92 1plsA25 LYS 22 HG3 -0.06 -0.05 -0.05 -0.04 1.46 1.27 1plsA25 LYS 22 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1plsA25 LYS 22 HD3 -0.01 0.04 0.01 -0.04 1.68 1.69 1plsA25 LYS 22 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1plsA25 LYS 22 HE3 -0.00 0.05 -0.04 -0.04 2.99 2.95 1plsA25 PRO 23 HA -0.02 -0.01 0.09 -0.51 4.44 3.99 1plsA25 PRO 23 HB2 0.08 0.01 -0.07 -0.04 2.28 2.26 1plsA25 PRO 23 HB3 0.09 0.06 -0.01 -0.04 2.02 2.11 1plsA25 PRO 23 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 1plsA25 PRO 23 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 1plsA25 PRO 23 HD2 0.03 0.10 0.21 -0.04 3.68 3.97 1plsA25 PRO 23 HD3 0.03 0.22 0.21 -0.04 3.65 4.07 1plsA25 MET 24 H 0.05 0.24 -0.01 -0.55 8.47 8.19 1plsA25 MET 24 HA 0.16 -0.00 0.53 -0.75 4.52 4.45 1plsA25 MET 24 HB2 0.13 0.06 0.28 -0.04 2.15 2.58 1plsA25 MET 24 HB3 0.02 0.13 -0.18 -0.04 2.03 1.96 1plsA25 MET 24 HG2 -0.14 -0.18 -0.09 -0.04 2.63 2.18 1plsA25 MET 24 HG3 -0.06 0.05 -0.18 -0.04 2.56 2.32 1plsA25 MET 24 HE3 -0.18 -0.06 -0.11 -0.04 2.10 1.70 1plsA25 TRP 25 H 0.35 0.25 0.32 -0.55 7.97 8.34 1plsA25 TRP 25 HA 0.15 0.17 0.94 -0.75 4.62 5.14 1plsA25 TRP 25 HB2 0.11 0.04 -0.39 -0.04 3.23 2.95 1plsA25 TRP 25 HB3 0.08 -0.13 -0.45 -0.04 3.23 2.69 1plsA25 TRP 25 HD1 -0.20 -0.08 -0.25 -0.04 7.22 6.65 1plsA25 TRP 25 HE1 0.05 0.07 -0.02 -0.04 10.20 10.27 1plsA25 TRP 25 HE3 0.22 -0.04 -0.19 -0.04 7.59 7.54 1plsA25 TRP 25 HZ2 0.12 0.04 -0.10 -0.04 7.44 7.46 1plsA25 TRP 25 HZ3 0.33 -0.05 -0.17 -0.04 7.13 7.19 1plsA25 TRP 25 HH2 0.19 0.01 -0.07 -0.04 7.19 7.28 1plsA25 VAL 26 H -0.91 0.55 0.26 -0.55 8.24 7.59 1plsA25 VAL 26 HA 0.05 0.01 0.82 -0.75 4.13 4.25 1plsA25 VAL 26 HB 0.07 0.16 -0.19 -0.04 2.12 2.11 1plsA25 VAL 26 HG13 -0.23 -0.02 -0.15 -0.04 0.97 0.53 1plsA25 VAL 26 HG23 -0.05 -0.01 -0.31 -0.04 0.95 0.55 1plsA25 VAL 27 H -0.00 0.41 0.02 -0.55 8.24 8.11 1plsA25 VAL 27 HA 0.10 0.28 1.16 -0.75 4.13 4.91 1plsA25 VAL 27 HB 0.09 0.03 0.05 -0.04 2.12 2.24 1plsA25 VAL 27 HG13 0.19 0.02 -0.06 -0.04 0.97 1.07 1plsA25 VAL 27 HG23 -0.04 -0.07 0.23 -0.04 0.95 1.04 1plsA25 LEU 28 H 0.22 0.24 0.02 -0.55 8.37 8.30 1plsA25 LEU 28 HA 0.11 -0.04 0.69 -0.75 4.35 4.34 1plsA25 LEU 28 HB2 0.09 0.04 -0.04 -0.04 1.64 1.69 1plsA25 LEU 28 HB3 0.46 -0.04 -0.01 -0.04 1.64 2.01 1plsA25 LEU 28 HG -0.14 -0.06 0.22 -0.04 1.64 1.61 1plsA25 LEU 28 HD13 -0.05 0.03 -0.40 -0.04 0.93 0.46 1plsA25 LEU 28 HD23 -0.16 -0.01 -0.09 -0.04 0.89 0.59 1plsA25 LEU 29 H 0.02 0.37 0.29 -0.55 8.37 8.50 1plsA25 LEU 29 HA 0.00 -0.04 1.03 -0.75 4.35 4.59 1plsA25 LEU 29 HB2 0.02 0.13 0.22 -0.04 1.64 1.97 1plsA25 LEU 29 HB3 0.02 -0.06 0.21 -0.04 1.64 1.76 1plsA25 LEU 29 HG 0.04 -0.02 -0.36 -0.04 1.64 1.26 1plsA25 LEU 29 HD13 0.05 0.02 0.23 -0.04 0.93 1.19 1plsA25 LEU 29 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1plsA25 GLU 30 H -0.00 0.17 0.21 -0.55 8.60 8.43 1plsA25 GLU 30 HA -0.02 0.10 0.49 -0.75 4.29 4.11 1plsA25 GLU 30 HB2 -0.01 0.09 0.15 -0.04 2.09 2.28 1plsA25 GLU 30 HB3 -0.01 0.03 0.15 -0.04 1.99 2.11 1plsA25 GLU 30 HG2 -0.00 -0.07 0.12 -0.04 2.34 2.35 1plsA25 GLU 30 HG3 -0.00 0.03 -0.15 -0.04 2.34 2.17 1plsA25 ASP 31 H 0.00 -0.06 -0.44 -0.55 8.40 7.36 1plsA25 ASP 31 HA -0.01 0.29 0.88 -0.75 4.63 5.04 1plsA25 ASP 31 HB2 0.00 -0.07 0.01 -0.04 2.71 2.61 1plsA25 ASP 31 HB3 0.00 0.00 -0.01 -0.04 2.70 2.66 1plsA25 GLY 32 H -0.00 0.19 -0.26 -0.55 8.43 7.81 1plsA25 GLY 32 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.82 1plsA25 GLY 32 HA3 -0.02 0.13 0.54 -0.51 4.01 4.15 1plsA25 ILE 33 H -0.05 0.54 0.19 -0.55 8.25 8.38 1plsA25 ILE 33 HA 0.02 0.03 1.02 -0.75 4.18 4.50 1plsA25 ILE 33 HB -0.03 -0.10 0.21 -0.04 1.89 1.93 1plsA25 ILE 33 HG12 -0.04 0.08 0.04 -0.04 1.49 1.53 1plsA25 ILE 33 HG13 -0.03 -0.01 -0.03 -0.04 1.21 1.10 1plsA25 ILE 33 HG23 0.14 0.03 -0.17 -0.04 0.93 0.89 1plsA25 ILE 33 HD13 0.01 -0.04 -0.13 -0.04 0.88 0.68 1plsA25 GLU 34 H 0.01 0.47 0.24 -0.55 8.60 8.77 1plsA25 GLU 34 HA -0.27 0.14 1.03 -0.75 4.29 4.43 1plsA25 GLU 34 HB2 0.28 0.01 -0.02 -0.04 2.09 2.32 1plsA25 GLU 34 HB3 0.05 -0.01 -0.09 -0.04 1.99 1.89 1plsA25 GLU 34 HG2 0.08 0.13 0.30 -0.04 2.34 2.81 1plsA25 GLU 34 HG3 0.33 -0.02 0.08 -0.04 2.34 2.68 1plsA25 PHE 35 H -1.00 0.54 0.33 -0.55 8.34 7.65 1plsA25 PHE 35 HA -0.30 0.00 1.05 -0.75 4.62 4.61 1plsA25 PHE 35 HB2 0.02 0.41 0.19 -0.04 3.15 3.72 1plsA25 PHE 35 HB3 -0.04 -0.24 0.05 -0.04 3.06 2.79 1plsA25 PHE 35 HD2 0.02 -0.08 -0.10 -0.04 7.28 7.08 1plsA25 PHE 35 HE2 -0.05 -0.07 -0.11 -0.04 7.38 7.10 1plsA25 PHE 35 HZ 0.06 -0.03 -0.23 -0.04 7.32 7.08 1plsA25 TYR 36 H -0.02 0.22 -0.04 -0.55 8.29 7.90 1plsA25 TYR 36 HA 0.25 -0.03 0.98 -0.75 4.56 5.00 1plsA25 TYR 36 HB2 0.22 -0.09 -0.09 -0.04 3.06 3.05 1plsA25 TYR 36 HB3 0.15 0.14 -0.04 -0.04 2.98 3.19 1plsA25 TYR 36 HD2 0.15 -0.09 -0.62 -0.04 7.15 6.55 1plsA25 TYR 36 HE2 0.10 -0.03 -0.15 -0.04 6.85 6.73 1plsA25 LYS 37 H 0.35 0.10 0.11 -0.55 8.42 8.42 1plsA25 LYS 37 HA 0.23 0.15 0.98 -0.75 4.32 4.92 1plsA25 LYS 37 HB2 0.15 0.03 0.18 -0.04 1.87 2.19 1plsA25 LYS 37 HB3 0.12 -0.02 0.05 -0.04 1.79 1.91 1plsA25 LYS 37 HG2 0.09 0.01 0.05 -0.04 1.46 1.57 1plsA25 LYS 37 HG3 0.13 0.09 0.11 -0.04 1.46 1.75 1plsA25 LYS 37 HD2 0.11 0.01 0.01 -0.04 1.69 1.78 1plsA25 LYS 37 HD3 0.08 -0.01 0.04 -0.04 1.68 1.75 1plsA25 LYS 37 HE2 0.05 -0.02 0.02 -0.04 2.99 3.00 1plsA25 LYS 37 HE3 0.06 0.06 0.03 -0.04 2.99 3.10 1plsA25 LYS 38 H 0.18 -0.00 0.07 -0.55 8.42 8.12 1plsA25 LYS 38 HA -0.00 0.28 0.67 -0.75 4.32 4.52 1plsA25 LYS 38 HB2 0.03 0.02 0.15 -0.04 1.87 2.03 1plsA25 LYS 38 HB3 -0.09 -0.20 0.16 -0.04 1.79 1.63 1plsA25 LYS 38 HG2 -0.08 0.08 0.09 -0.04 1.46 1.51 1plsA25 LYS 38 HG3 -0.01 0.07 0.01 -0.04 1.46 1.49 1plsA25 LYS 38 HD2 -0.07 -0.10 0.07 -0.04 1.69 1.55 1plsA25 LYS 38 HD3 -0.09 0.06 0.05 -0.04 1.68 1.65 1plsA25 LYS 38 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1plsA25 LYS 38 HE3 -0.03 0.03 0.02 -0.04 2.99 2.97 1plsA25 LYS 39 H -0.48 0.17 0.12 -0.55 8.42 7.67 1plsA25 LYS 39 HA -3.10 0.15 0.32 -0.75 4.32 0.93 1plsA25 LYS 39 HB2 -0.49 -0.06 0.10 -0.04 1.87 1.38 1plsA25 LYS 39 HB3 -0.48 0.07 0.08 -0.04 1.79 1.42 1plsA25 LYS 39 HG2 -3.60 0.07 -0.00 -0.04 1.46 -2.11 1plsA25 LYS 39 HG3 -1.15 -0.04 0.04 -0.04 1.46 0.27 1plsA25 LYS 39 HD2 -0.45 0.02 -0.00 -0.04 1.69 1.22 1plsA25 LYS 39 HD3 -0.34 -0.02 0.02 -0.04 1.68 1.29 1plsA25 LYS 39 HE2 -0.09 -0.01 0.01 -0.04 2.99 2.86 1plsA25 LYS 39 HE3 -0.11 0.02 0.03 -0.04 2.99 2.89 1plsA25 SER 40 H -0.03 -0.21 -0.74 -0.55 8.46 6.93 1plsA25 SER 40 HA 0.58 0.26 0.56 -0.75 4.49 5.14 1plsA25 SER 40 HB2 0.03 -0.14 0.00 -0.04 3.95 3.81 1plsA25 SER 40 HB3 0.10 0.10 0.03 -0.04 3.93 4.13 1plsA25 ASP 41 H 0.04 0.09 0.06 -0.55 8.40 8.04 1plsA25 ASP 41 HA 0.02 0.07 0.33 -0.75 4.63 4.30 1plsA25 ASP 41 HB2 0.13 -0.33 0.07 -0.04 2.71 2.55 1plsA25 ASP 41 HB3 0.17 0.24 -0.29 -0.04 2.70 2.79 1plsA25 ASN 42 H -0.03 -0.11 -0.92 -0.55 8.53 6.92 1plsA25 ASN 42 HA -0.09 0.00 0.18 -0.75 4.76 4.11 1plsA25 ASN 42 HB2 -0.03 -0.11 -0.34 -0.04 2.88 2.37 1plsA25 ASN 42 HB3 -0.04 0.08 0.12 -0.04 2.79 2.91 1plsA25 ASN 42 HD21 -0.02 -0.09 -0.05 -0.04 7.03 6.83 1plsA25 ASN 42 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 1plsA25 SER 43 H -0.22 0.09 -1.00 -0.55 8.46 6.78 1plsA25 SER 43 HA -0.14 0.02 0.42 -0.75 4.49 4.03 1plsA25 SER 43 HB2 -0.05 0.14 -0.26 -0.04 3.95 3.74 1plsA25 SER 43 HB3 -0.03 -0.09 0.12 -0.04 3.93 3.90 1plsA25 PRO 44 HA 0.12 -0.02 0.29 -0.51 4.44 4.32 1plsA25 PRO 44 HB2 -0.00 0.01 -0.14 -0.04 2.28 2.11 1plsA25 PRO 44 HB3 0.27 0.04 -0.10 -0.04 2.02 2.19 1plsA25 PRO 44 HG2 -0.12 0.04 -0.04 -0.04 2.03 1.87 1plsA25 PRO 44 HG3 -0.70 0.04 -0.07 -0.04 2.03 1.27 1plsA25 PRO 44 HD2 -0.16 0.14 0.08 -0.04 3.68 3.71 1plsA25 PRO 44 HD3 -0.40 0.10 -0.02 -0.04 3.65 3.29 1plsA25 LYS 45 H 0.34 0.39 0.42 -0.55 8.42 9.02 1plsA25 LYS 45 HA 0.12 0.18 0.82 -0.75 4.32 4.69 1plsA25 LYS 45 HB2 0.16 -0.01 0.09 -0.04 1.87 2.07 1plsA25 LYS 45 HB3 0.31 0.00 0.16 -0.04 1.79 2.22 1plsA25 LYS 45 HG2 0.32 0.03 -0.18 -0.04 1.46 1.59 1plsA25 LYS 45 HG3 0.18 -0.02 -0.01 -0.04 1.46 1.57 1plsA25 LYS 45 HD2 0.09 -0.05 0.03 -0.04 1.69 1.72 1plsA25 LYS 45 HD3 0.12 -0.01 0.00 -0.04 1.68 1.75 1plsA25 LYS 45 HE2 0.08 0.05 -0.06 -0.04 2.99 3.03 1plsA25 LYS 45 HE3 0.04 -0.07 -0.02 -0.04 2.99 2.89 1plsA25 GLY 46 H 0.12 0.25 0.19 -0.55 8.43 8.43 1plsA25 GLY 46 HA2 0.05 0.05 0.42 -0.51 4.01 4.02 1plsA25 GLY 46 HA3 0.35 0.05 0.32 -0.51 4.01 4.21 1plsA25 MET 47 H -0.11 0.24 0.13 -0.55 8.47 8.17 1plsA25 MET 47 HA -0.76 0.23 1.08 -0.75 4.52 4.32 1plsA25 MET 47 HB2 -0.11 -0.02 -0.02 -0.04 2.15 1.95 1plsA25 MET 47 HB3 -0.16 0.06 -0.11 -0.04 2.03 1.78 1plsA25 MET 47 HG2 -0.13 -0.07 -0.09 -0.04 2.63 2.31 1plsA25 MET 47 HG3 -0.16 -0.20 -0.71 -0.04 2.56 1.44 1plsA25 MET 47 HE3 -0.02 0.01 -0.14 -0.04 2.10 1.90 1plsA25 ILE 48 H -0.25 0.43 0.27 -0.55 8.25 8.14 1plsA25 ILE 48 HA -0.07 0.16 0.72 -0.75 4.18 4.23 1plsA25 ILE 48 HB -0.11 -0.07 0.15 -0.04 1.89 1.82 1plsA25 ILE 48 HG12 -0.70 0.03 -0.05 -0.04 1.49 0.73 1plsA25 ILE 48 HG13 -0.51 -0.01 -0.15 -0.04 1.21 0.50 1plsA25 ILE 48 HG23 -0.05 -0.00 -0.10 -0.04 0.93 0.73 1plsA25 ILE 48 HD13 -0.14 -0.02 -0.08 -0.04 0.88 0.61 1plsA25 PRO 49 HA -0.02 0.13 0.46 -0.51 4.44 4.50 1plsA25 PRO 49 HB2 -0.00 -0.09 0.05 -0.04 2.28 2.20 1plsA25 PRO 49 HB3 -0.00 0.13 0.12 -0.04 2.02 2.23 1plsA25 PRO 49 HG2 0.01 -0.14 0.18 -0.04 2.03 2.05 1plsA25 PRO 49 HG3 0.02 0.11 0.13 -0.04 2.03 2.25 1plsA25 PRO 49 HD2 0.02 0.02 0.30 -0.04 3.68 3.97 1plsA25 PRO 49 HD3 0.01 0.35 0.31 -0.04 3.65 4.29 1plsA25 LEU 50 H -0.02 0.30 0.13 -0.55 8.37 8.24 1plsA25 LEU 50 HA -0.02 0.08 0.52 -0.75 4.35 4.17 1plsA25 LEU 50 HB2 -0.02 -0.00 -0.45 -0.04 1.64 1.13 1plsA25 LEU 50 HB3 -0.01 0.13 -0.03 -0.04 1.64 1.69 1plsA25 LEU 50 HG -0.02 -0.04 -0.07 -0.04 1.64 1.47 1plsA25 LEU 50 HD13 -0.03 -0.05 -0.14 -0.04 0.93 0.67 1plsA25 LEU 50 HD23 -0.02 0.10 -0.47 -0.04 0.89 0.46 1plsA25 LYS 51 H -0.01 0.01 -0.82 -0.55 8.42 7.05 1plsA25 LYS 51 HA -0.01 0.23 0.63 -0.75 4.32 4.42 1plsA25 LYS 51 HB2 -0.00 0.00 0.01 -0.04 1.87 1.84 1plsA25 LYS 51 HB3 -0.00 -0.09 0.03 -0.04 1.79 1.68 1plsA25 LYS 51 HG2 0.00 -0.01 -0.17 -0.04 1.46 1.24 1plsA25 LYS 51 HG3 -0.00 0.08 0.05 -0.04 1.46 1.54 1plsA25 LYS 51 HD2 -0.00 0.04 0.00 -0.04 1.69 1.69 1plsA25 LYS 51 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1plsA25 LYS 51 HE2 0.00 0.01 -0.04 -0.04 2.99 2.93 1plsA25 LYS 51 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1plsA25 GLY 52 H -0.00 -0.00 -0.15 -0.55 8.43 7.72 1plsA25 GLY 52 HA2 -0.00 0.15 0.37 -0.51 4.01 4.02 1plsA25 GLY 52 HA3 0.00 0.06 0.40 -0.51 4.01 3.96 1plsA25 SER 53 H -0.01 0.18 0.03 -0.55 8.46 8.11 1plsA25 SER 53 HA 0.01 0.21 0.78 -0.75 4.49 4.74 1plsA25 SER 53 HB2 -0.02 0.01 -0.16 -0.04 3.95 3.74 1plsA25 SER 53 HB3 0.02 -0.10 -0.11 -0.04 3.93 3.70 1plsA25 THR 54 H 0.02 -0.09 -0.15 -0.55 8.28 7.52 1plsA25 THR 54 HA -0.00 0.20 0.85 -0.75 4.39 4.68 1plsA25 THR 54 HB 0.02 -0.01 -0.03 -0.04 4.32 4.25 1plsA25 THR 54 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 1plsA25 LEU 55 H -0.02 0.21 0.05 -0.55 8.37 8.07 1plsA25 LEU 55 HA -0.01 0.03 0.60 -0.75 4.35 4.22 1plsA25 LEU 55 HB2 -0.11 -0.03 -0.03 -0.04 1.64 1.42 1plsA25 LEU 55 HB3 -0.04 0.06 0.07 -0.04 1.64 1.68 1plsA25 LEU 55 HG -0.16 0.01 -0.05 -0.04 1.64 1.39 1plsA25 LEU 55 HD13 0.02 0.00 -0.48 -0.04 0.93 0.43 1plsA25 LEU 55 HD23 -0.36 -0.03 -0.15 -0.04 0.89 0.30 1plsA25 THR 56 H 0.11 0.25 0.09 -0.55 8.28 8.18 1plsA25 THR 56 HA 0.04 0.17 0.93 -0.75 4.39 4.78 1plsA25 THR 56 HB 0.07 0.11 0.25 -0.04 4.32 4.72 1plsA25 THR 56 HG23 0.04 -0.02 -0.09 -0.04 1.22 1.11 1plsA25 SER 57 H 0.05 0.30 0.10 -0.55 8.46 8.37 1plsA25 SER 57 HA 0.10 -0.05 0.62 -0.75 4.49 4.41 1plsA25 SER 57 HB2 0.07 0.03 -0.07 -0.04 3.95 3.95 1plsA25 SER 57 HB3 0.11 -0.03 -0.06 -0.04 3.93 3.91 1plsA25 PRO 58 HA 0.08 0.05 0.39 -0.51 4.44 4.45 1plsA25 PRO 58 HB2 -0.02 0.09 0.13 -0.04 2.28 2.44 1plsA25 PRO 58 HB3 0.01 -0.08 0.15 -0.04 2.02 2.06 1plsA25 PRO 58 HG2 -0.01 0.08 0.01 -0.04 2.03 2.07 1plsA25 PRO 58 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 1plsA25 PRO 58 HD2 0.02 0.13 0.27 -0.04 3.68 4.06 1plsA25 PRO 58 HD3 0.03 0.08 0.24 -0.04 3.65 3.96 1plsA25 CYS 59 H 0.05 0.17 0.16 -0.55 8.50 8.33 1plsA25 CYS 59 HA 0.04 0.19 0.55 -0.75 4.58 4.61 1plsA25 CYS 59 HB2 0.12 0.18 -0.25 -0.04 2.97 2.97 1plsA25 CYS 59 HB3 0.16 -0.03 -0.10 -0.04 2.97 2.96 1plsA25 GLN 60 H 0.18 0.15 0.02 -0.55 8.47 8.28 1plsA25 GLN 60 HA 0.24 0.00 0.42 -0.75 4.36 4.27 1plsA25 GLN 60 HB2 0.29 0.09 -0.04 -0.04 2.15 2.45 1plsA25 GLN 60 HB3 0.04 0.22 -0.20 -0.04 2.02 2.04 1plsA25 GLN 60 HG2 -0.07 -0.15 0.07 -0.04 2.40 2.21 1plsA25 GLN 60 HG3 0.11 -0.30 -0.06 -0.04 2.39 2.09 1plsA25 GLN 60 HE21 -0.62 0.16 -0.07 -0.04 6.97 6.40 1plsA25 GLN 60 HE22 -0.23 -0.16 -0.03 -0.04 7.69 7.23 1plsA25 ASP 61 H -0.98 0.17 0.12 -0.55 8.40 7.16 1plsA25 ASP 61 HA -0.21 0.27 0.76 -0.75 4.63 4.70 1plsA25 ASP 61 HB2 -0.26 -0.03 -0.01 -0.04 2.71 2.37 1plsA25 ASP 61 HB3 -0.38 0.04 0.00 -0.04 2.70 2.33 1plsA25 PHE 62 H -0.78 -0.09 -0.10 -0.55 8.34 6.83 1plsA25 PHE 62 HA -0.04 0.23 0.66 -0.75 4.62 4.71 1plsA25 PHE 62 HB2 -0.20 0.01 -0.04 -0.04 3.15 2.88 1plsA25 PHE 62 HB3 -0.05 0.10 0.04 -0.04 3.06 3.10 1plsA25 PHE 62 HD2 -0.07 0.03 -0.00 -0.04 7.28 7.20 1plsA25 PHE 62 HE2 0.19 0.04 0.01 -0.04 7.38 7.59 1plsA25 PHE 62 HZ -0.91 0.07 0.01 -0.04 7.32 6.44 1plsA25 GLY 63 H 0.01 -0.14 -0.03 -0.55 8.43 7.72 1plsA25 GLY 63 HA2 -0.07 0.31 0.83 -0.51 4.01 4.57 1plsA25 GLY 63 HA3 -0.13 0.00 0.24 -0.51 4.01 3.62 1plsA25 LYS 64 H -0.11 -0.15 -0.14 -0.55 8.42 7.47 1plsA25 LYS 64 HA -0.11 0.29 0.44 -0.75 4.32 4.18 1plsA25 LYS 64 HB2 -0.09 -0.02 0.16 -0.04 1.87 1.88 1plsA25 LYS 64 HB3 -0.10 -0.01 -0.07 -0.04 1.79 1.57 1plsA25 LYS 64 HG2 -0.09 0.28 -0.17 -0.04 1.46 1.43 1plsA25 LYS 64 HG3 -0.07 -0.05 -0.07 -0.04 1.46 1.23 1plsA25 LYS 64 HD2 -0.08 -0.06 -0.66 -0.04 1.69 0.85 1plsA25 LYS 64 HD3 -0.07 0.11 -0.52 -0.04 1.68 1.17 1plsA25 LYS 64 HE2 -0.04 -0.01 -0.12 -0.04 2.99 2.77 1plsA25 LYS 64 HE3 -0.05 -0.04 -0.11 -0.04 2.99 2.75 1plsA25 ARG 65 H -0.19 -0.10 -0.80 -0.55 8.46 6.82 1plsA25 ARG 65 HA -0.25 0.16 0.68 -0.75 4.34 4.18 1plsA25 ARG 65 HB2 -0.16 -0.02 -0.00 -0.04 1.90 1.67 1plsA25 ARG 65 HB3 -0.25 0.01 0.07 -0.04 1.80 1.59 1plsA25 ARG 65 HG2 -0.00 -0.07 0.06 -0.04 1.67 1.62 1plsA25 ARG 65 HG3 -0.12 0.03 0.09 -0.04 1.67 1.64 1plsA25 ARG 65 HD2 -0.07 -0.02 0.02 -0.04 3.22 3.10 1plsA25 ARG 65 HD3 -0.02 -0.05 0.02 -0.04 3.22 3.13 1plsA25 MET 66 H -0.29 0.09 -0.59 -0.55 8.47 7.13 1plsA25 MET 66 HA -0.22 0.00 0.34 -0.75 4.52 3.89 1plsA25 MET 66 HB2 -1.37 0.18 -0.03 -0.04 2.15 0.89 1plsA25 MET 66 HB3 -0.19 -0.12 0.14 -0.04 2.03 1.81 1plsA25 MET 66 HG2 -0.24 0.06 -0.14 -0.04 2.63 2.27 1plsA25 MET 66 HG3 -0.31 0.07 -0.28 -0.04 2.56 2.00 1plsA25 MET 66 HE3 -0.05 0.03 -0.00 -0.04 2.10 2.03 1plsA25 PHE 67 H 0.14 0.14 0.08 -0.55 8.34 8.14 1plsA25 PHE 67 HA 0.09 -0.06 0.24 -0.75 4.62 4.14 1plsA25 PHE 67 HB2 -0.06 0.24 0.13 -0.04 3.15 3.43 1plsA25 PHE 67 HB3 -0.02 -0.24 -0.16 -0.04 3.06 2.61 1plsA25 PHE 67 HD2 0.00 -0.05 -0.15 -0.04 7.28 7.04 1plsA25 PHE 67 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 1plsA25 PHE 67 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.29 1plsA25 VAL 68 H 0.03 0.06 -0.90 -0.55 8.24 6.89 1plsA25 VAL 68 HA 0.13 0.12 0.85 -0.75 4.13 4.47 1plsA25 VAL 68 HB -0.07 0.01 0.15 -0.04 2.12 2.17 1plsA25 VAL 68 HG13 -0.07 0.01 -0.14 -0.04 0.97 0.73 1plsA25 VAL 68 HG23 0.35 -0.06 -0.16 -0.04 0.95 1.03 1plsA25 PHE 69 H 0.16 0.17 0.15 -0.55 8.34 8.28 1plsA25 PHE 69 HA 0.13 0.25 0.96 -0.75 4.62 5.20 1plsA25 PHE 69 HB2 0.10 0.04 -0.04 -0.04 3.15 3.21 1plsA25 PHE 69 HB3 0.19 -0.04 -0.12 -0.04 3.06 3.05 1plsA25 PHE 69 HD2 0.14 0.02 -0.41 -0.04 7.28 6.99 1plsA25 PHE 69 HE2 -1.08 -0.03 -0.14 -0.04 7.38 6.09 1plsA25 PHE 69 HZ -0.60 0.03 -0.17 -0.04 7.32 6.54 1plsA25 LYS 70 H 0.33 0.61 0.24 -0.55 8.42 9.04 1plsA25 LYS 70 HA -0.02 0.54 1.17 -0.75 4.32 5.25 1plsA25 LYS 70 HB2 0.02 -0.16 0.01 -0.04 1.87 1.70 1plsA25 LYS 70 HB3 0.07 0.06 0.21 -0.04 1.79 2.09 1plsA25 LYS 70 HG2 -0.06 0.14 -0.25 -0.04 1.46 1.24 1plsA25 LYS 70 HG3 -0.37 -0.04 -0.00 -0.04 1.46 1.00 1plsA25 LYS 70 HD2 -0.07 -0.05 -0.02 -0.04 1.69 1.51 1plsA25 LYS 70 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1plsA25 LYS 70 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1plsA25 LYS 70 HE3 -0.03 0.07 -0.17 -0.04 2.99 2.82 1plsA25 ILE 71 H 0.32 0.31 0.22 -0.55 8.25 8.56 1plsA25 ILE 71 HA 0.12 0.36 0.87 -0.75 4.18 4.78 1plsA25 ILE 71 HB 0.40 0.01 0.04 -0.04 1.89 2.30 1plsA25 ILE 71 HG12 -0.12 0.00 -0.22 -0.04 1.49 1.12 1plsA25 ILE 71 HG13 -0.15 -0.08 -0.20 -0.04 1.21 0.73 1plsA25 ILE 71 HG23 0.07 -0.04 -0.18 -0.04 0.93 0.75 1plsA25 ILE 71 HD13 -0.37 0.01 -0.15 -0.04 0.88 0.33 1plsA25 THR 72 H 0.06 0.03 0.10 -0.55 8.28 7.92 1plsA25 THR 72 HA 0.06 0.20 0.43 -0.75 4.39 4.33 1plsA25 THR 72 HB 0.02 -0.00 0.09 -0.04 4.32 4.38 1plsA25 THR 72 HG23 0.01 0.00 -0.10 -0.04 1.22 1.10 1plsA25 THR 73 H 0.16 0.44 0.02 -0.55 8.28 8.35 1plsA25 THR 73 HA 0.04 0.01 0.41 -0.75 4.39 4.10 1plsA25 THR 73 HB 0.05 0.03 0.20 -0.04 4.32 4.57 1plsA25 THR 73 HG23 0.19 0.07 0.12 -0.04 1.22 1.57 1plsA25 THR 74 H 0.02 0.08 0.20 -0.55 8.28 8.03 1plsA25 THR 74 HA 0.01 0.13 0.52 -0.75 4.39 4.30 1plsA25 THR 74 HB 0.01 0.18 0.27 -0.04 4.32 4.73 1plsA25 THR 74 HG23 0.01 -0.08 0.06 -0.04 1.22 1.17 1plsA25 LYS 75 H 0.03 -0.06 -0.54 -0.55 8.42 7.30 1plsA25 LYS 75 HA 0.01 0.20 0.58 -0.75 4.32 4.36 1plsA25 LYS 75 HB2 0.03 -0.07 0.01 -0.04 1.87 1.80 1plsA25 LYS 75 HB3 0.02 0.05 0.12 -0.04 1.79 1.94 1plsA25 LYS 75 HG2 0.01 0.05 -0.13 -0.04 1.46 1.35 1plsA25 LYS 75 HG3 0.02 -0.04 -0.01 -0.04 1.46 1.39 1plsA25 LYS 75 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 1plsA25 LYS 75 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1plsA25 LYS 75 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1plsA25 LYS 75 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1plsA25 GLN 76 H 0.02 0.42 -0.77 -0.55 8.47 7.59 1plsA25 GLN 76 HA 0.01 0.06 0.17 -0.75 4.36 3.84 1plsA25 GLN 76 HB2 0.01 0.03 -0.56 -0.04 2.15 1.58 1plsA25 GLN 76 HB3 0.00 -0.03 0.25 -0.04 2.02 2.20 1plsA25 GLN 76 HG2 0.00 -0.05 0.04 -0.04 2.40 2.35 1plsA25 GLN 76 HG3 0.00 0.02 0.01 -0.04 2.39 2.39 1plsA25 GLN 76 HE21 0.01 0.08 -0.06 -0.04 6.97 6.95 1plsA25 GLN 76 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1plsA25 GLN 77 H 0.03 0.02 -0.42 -0.55 8.47 7.56 1plsA25 GLN 77 HA -0.04 0.20 0.76 -0.75 4.36 4.52 1plsA25 GLN 77 HB2 0.07 -0.15 0.01 -0.04 2.15 2.04 1plsA25 GLN 77 HB3 0.06 -0.00 0.08 -0.04 2.02 2.12 1plsA25 GLN 77 HG2 -0.04 0.04 0.00 -0.04 2.40 2.36 1plsA25 GLN 77 HG3 -0.01 0.11 -0.06 -0.04 2.39 2.38 1plsA25 GLN 77 HE21 0.01 0.07 -0.03 -0.04 6.97 6.99 1plsA25 GLN 77 HE22 0.03 -0.03 -0.00 -0.04 7.69 7.65 1plsA25 ASP 78 H -0.09 0.23 0.07 -0.55 8.40 8.07 1plsA25 ASP 78 HA -0.07 0.35 0.58 -0.75 4.63 4.74 1plsA25 ASP 78 HB2 -0.15 -0.02 0.07 -0.04 2.71 2.57 1plsA25 ASP 78 HB3 -0.36 -0.05 0.02 -0.04 2.70 2.27 1plsA25 HIS 79 H -0.13 0.37 0.24 -0.55 8.41 8.35 1plsA25 HIS 79 HA -0.12 0.19 0.81 -0.75 4.63 4.75 1plsA25 HIS 79 HB2 0.07 -0.16 0.06 -0.04 3.26 3.18 1plsA25 HIS 79 HB3 -0.07 0.01 -0.10 -0.04 3.20 2.99 1plsA25 HIS 79 HD2 0.08 -0.00 -0.07 -0.04 6.97 6.94 1plsA25 HIS 79 HE1 0.06 -0.05 -0.07 -0.04 7.75 7.65 1plsA25 PHE 80 H -0.05 0.25 0.12 -0.55 8.34 8.11 1plsA25 PHE 80 HA 0.03 0.14 0.86 -0.75 4.62 4.89 1plsA25 PHE 80 HB2 -0.61 0.04 0.28 -0.04 3.15 2.82 1plsA25 PHE 80 HB3 -0.65 0.00 0.06 -0.04 3.06 2.43 1plsA25 PHE 80 HD2 0.21 0.05 0.03 -0.04 7.28 7.53 1plsA25 PHE 80 HE2 0.16 -0.03 -0.02 -0.04 7.38 7.45 1plsA25 PHE 80 HZ 0.18 0.02 -0.03 -0.04 7.32 7.45 1plsA25 PHE 81 H 0.08 0.45 0.34 -0.55 8.34 8.66 1plsA25 PHE 81 HA -0.29 0.28 0.95 -0.75 4.62 4.81 1plsA25 PHE 81 HB2 -2.27 0.10 -0.05 -0.04 3.15 0.89 1plsA25 PHE 81 HB3 -0.68 -0.32 0.07 -0.04 3.06 2.09 1plsA25 PHE 81 HD2 -0.23 0.05 -0.12 -0.04 7.28 6.94 1plsA25 PHE 81 HE2 -1.16 0.02 -0.19 -0.04 7.38 6.01 1plsA25 PHE 81 HZ -1.10 -0.02 -0.18 -0.04 7.32 5.98 1plsA25 GLN 82 H -0.48 0.42 0.16 -0.55 8.47 8.02 1plsA25 GLN 82 HA -0.05 0.06 0.83 -0.75 4.36 4.45 1plsA25 GLN 82 HB2 0.46 0.11 -0.01 -0.04 2.15 2.67 1plsA25 GLN 82 HB3 -0.11 0.06 0.04 -0.04 2.02 1.97 1plsA25 GLN 82 HG2 -0.78 0.01 -0.17 -0.04 2.40 1.42 1plsA25 GLN 82 HG3 -1.30 -0.01 -0.12 -0.04 2.39 0.92 1plsA25 GLN 82 HE21 -0.33 -0.00 -0.08 -0.04 6.97 6.52 1plsA25 GLN 82 HE22 -0.16 0.03 -0.10 -0.04 7.69 7.41 1plsA25 ALA 83 H -0.05 0.37 -0.04 -0.55 8.40 8.13 1plsA25 ALA 83 HA -0.33 0.14 0.66 -0.75 4.34 4.05 1plsA25 ALA 83 HB3 0.05 -0.01 0.13 -0.04 1.41 1.54 1plsA25 ALA 84 H -0.46 0.00 0.18 -0.55 8.40 7.58 1plsA25 ALA 84 HA -0.46 0.28 0.84 -0.75 4.34 4.25 1plsA25 ALA 84 HB3 -1.06 0.02 0.06 -0.04 1.41 0.38 1plsA25 PHE 85 H -0.29 0.04 0.17 -0.55 8.34 7.71 1plsA25 PHE 85 HA -0.80 0.21 0.47 -0.75 4.62 3.75 1plsA25 PHE 85 HB2 -0.18 -0.27 0.05 -0.04 3.15 2.71 1plsA25 PHE 85 HB3 -0.23 0.22 0.21 -0.04 3.06 3.22 1plsA25 PHE 85 HD2 -0.06 -0.03 0.03 -0.04 7.28 7.18 1plsA25 PHE 85 HE2 -0.00 0.06 0.00 -0.04 7.38 7.40 1plsA25 PHE 85 HZ -0.02 0.09 -0.01 -0.04 7.32 7.35 1plsA25 LEU 86 H -0.60 0.31 0.15 -0.55 8.37 7.69 1plsA25 LEU 86 HA 0.29 0.03 0.48 -0.75 4.35 4.39 1plsA25 LEU 86 HB2 0.36 0.03 0.13 -0.04 1.64 2.12 1plsA25 LEU 86 HB3 0.22 0.08 0.15 -0.04 1.64 2.05 1plsA25 LEU 86 HG 0.10 0.00 -0.31 -0.04 1.64 1.39 1plsA25 LEU 86 HD13 0.13 0.03 -0.01 -0.04 0.93 1.04 1plsA25 LEU 86 HD23 -0.01 -0.05 -0.00 -0.04 0.89 0.79 1plsA25 GLU 87 H 0.00 0.06 -0.33 -0.55 8.60 7.78 1plsA25 GLU 87 HA 0.01 0.16 0.44 -0.75 4.29 4.14 1plsA25 GLU 87 HB2 -0.15 -0.02 0.12 -0.04 2.09 2.00 1plsA25 GLU 87 HB3 -0.22 0.04 0.04 -0.04 1.99 1.81 1plsA25 GLU 87 HG2 -0.04 0.01 0.02 -0.04 2.34 2.28 1plsA25 GLU 87 HG3 -0.10 0.06 0.01 -0.04 2.34 2.27 1plsA25 GLU 88 H -0.06 0.12 -0.04 -0.55 8.60 8.07 1plsA25 GLU 88 HA 0.05 0.11 0.35 -0.75 4.29 4.04 1plsA25 GLU 88 HB2 -0.05 0.03 0.11 -0.04 2.09 2.13 1plsA25 GLU 88 HB3 0.66 -0.06 0.02 -0.04 1.99 2.57 1plsA25 GLU 88 HG2 0.25 -0.02 0.09 -0.04 2.34 2.62 1plsA25 GLU 88 HG3 0.11 0.07 0.03 -0.04 2.34 2.50 1plsA25 ARG 89 H 0.27 0.18 -0.78 -0.55 8.46 7.58 1plsA25 ARG 89 HA 0.39 0.04 0.40 -0.75 4.34 4.42 1plsA25 ARG 89 HB2 0.31 0.04 0.15 -0.04 1.90 2.35 1plsA25 ARG 89 HB3 0.26 0.07 0.26 -0.04 1.80 2.35 1plsA25 ARG 89 HG2 0.31 -0.03 -0.30 -0.04 1.67 1.60 1plsA25 ARG 89 HG3 0.32 -0.15 -0.18 -0.04 1.67 1.62 1plsA25 ARG 89 HD2 0.30 -0.09 0.05 -0.04 3.22 3.43 1plsA25 ARG 89 HD3 0.21 0.09 -0.03 -0.04 3.22 3.45 1plsA25 ASP 90 H 0.17 0.59 0.06 -0.55 8.40 8.67 1plsA25 ASP 90 HA 0.13 -0.01 0.32 -0.75 4.63 4.31 1plsA25 ASP 90 HB2 0.10 0.14 0.20 -0.04 2.71 3.10 1plsA25 ASP 90 HB3 0.06 0.04 -0.06 -0.04 2.70 2.70 1plsA25 ALA 91 H 0.10 0.42 -0.46 -0.55 8.40 7.91 1plsA25 ALA 91 HA -0.03 0.05 0.35 -0.75 4.34 3.95 1plsA25 ALA 91 HB3 -0.08 -0.00 0.03 -0.04 1.41 1.32 1plsA25 TRP 92 H 0.30 0.53 -0.33 -0.55 7.97 7.92 1plsA25 TRP 92 HA 0.02 0.04 0.50 -0.75 4.62 4.43 1plsA25 TRP 92 HB2 0.21 0.24 0.28 -0.04 3.23 3.91 1plsA25 TRP 92 HB3 0.20 -0.07 -0.05 -0.04 3.23 3.28 1plsA25 TRP 92 HD1 0.14 0.13 -0.06 -0.04 7.22 7.40 1plsA25 TRP 92 HE1 -0.02 -0.04 -0.09 -0.04 10.20 10.01 1plsA25 TRP 92 HE3 -0.02 -0.04 -0.09 -0.04 7.59 7.41 1plsA25 TRP 92 HZ2 -0.17 -0.06 -0.15 -0.04 7.44 7.02 1plsA25 TRP 92 HZ3 -0.02 -0.06 -0.18 -0.04 7.13 6.83 1plsA25 TRP 92 HH2 -0.12 0.32 -0.32 -0.04 7.19 7.04 1plsA25 VAL 93 H 0.27 0.60 0.04 -0.55 8.24 8.60 1plsA25 VAL 93 HA -0.18 -0.03 0.33 -0.75 4.13 3.50 1plsA25 VAL 93 HB -0.01 0.03 -0.04 -0.04 2.12 2.06 1plsA25 VAL 93 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.71 1plsA25 VAL 93 HG23 0.15 0.06 -0.06 -0.04 0.95 1.06 1plsA25 ARG 94 H 0.04 0.21 -1.04 -0.55 8.46 7.11 1plsA25 ARG 94 HA -0.02 0.07 0.57 -0.75 4.34 4.22 1plsA25 ARG 94 HB2 -0.02 0.07 0.17 -0.04 1.90 2.08 1plsA25 ARG 94 HB3 -0.03 -0.04 -0.05 -0.04 1.80 1.64 1plsA25 ARG 94 HG2 0.02 -0.04 -0.06 -0.04 1.67 1.54 1plsA25 ARG 94 HG3 0.01 -0.11 -0.20 -0.04 1.67 1.33 1plsA25 ARG 94 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.13 1plsA25 ARG 94 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.16 1plsA25 ASP 95 H -0.06 0.45 -0.04 -0.55 8.40 8.20 1plsA25 ASP 95 HA -0.07 0.13 0.61 -0.75 4.63 4.55 1plsA25 ASP 95 HB2 -0.19 0.19 0.18 -0.04 2.71 2.85 1plsA25 ASP 95 HB3 -0.15 -0.05 -0.05 -0.04 2.70 2.41 1plsA25 ILE 96 H -0.04 0.45 -0.16 -0.55 8.25 7.95 1plsA25 ILE 96 HA -0.04 0.14 0.57 -0.75 4.18 4.08 1plsA25 ILE 96 HB -0.21 0.01 -0.01 -0.04 1.89 1.64 1plsA25 ILE 96 HG12 0.09 -0.04 -0.11 -0.04 1.49 1.40 1plsA25 ILE 96 HG13 0.21 0.22 -0.02 -0.04 1.21 1.58 1plsA25 ILE 96 HG23 -0.20 -0.01 -0.18 -0.04 0.93 0.49 1plsA25 ILE 96 HD13 -0.03 -0.02 -0.14 -0.04 0.88 0.65 1plsA25 ASN 97 H -0.08 0.28 -0.29 -0.55 8.53 7.89 1plsA25 ASN 97 HA -0.07 0.05 0.47 -0.75 4.76 4.45 1plsA25 ASN 97 HB2 -0.09 -0.11 0.08 -0.04 2.88 2.73 1plsA25 ASN 97 HB3 -0.05 0.27 0.17 -0.04 2.79 3.14 1plsA25 ASN 97 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.94 1plsA25 ASN 97 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.67 1plsA25 LYS 98 H -0.05 0.23 -0.39 -0.55 8.42 7.65 1plsA25 LYS 98 HA -0.03 0.09 0.43 -0.75 4.32 4.06 1plsA25 LYS 98 HB2 -0.03 0.09 0.17 -0.04 1.87 2.06 1plsA25 LYS 98 HB3 -0.04 -0.02 0.16 -0.04 1.79 1.84 1plsA25 LYS 98 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.35 1plsA25 LYS 98 HG3 -0.02 -0.02 -0.21 -0.04 1.46 1.17 1plsA25 LYS 98 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.62 1plsA25 LYS 98 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.62 1plsA25 LYS 98 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1plsA25 LYS 98 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.91 1plsA25 ALA 99 H -0.04 0.26 -0.41 -0.55 8.40 7.66 1plsA25 ALA 99 HA -0.02 0.07 0.42 -0.75 4.34 4.05 1plsA25 ALA 99 HB3 -0.03 0.06 0.07 -0.04 1.41 1.47 1plsA25 ILE 100 H -0.04 0.33 -0.44 -0.55 8.25 7.56 1plsA25 ILE 100 HA -0.02 0.10 0.40 -0.75 4.18 3.90 1plsA25 ILE 100 HB -0.04 0.09 0.09 -0.04 1.89 1.99 1plsA25 ILE 100 HG12 -0.03 -0.10 -0.03 -0.04 1.49 1.29 1plsA25 ILE 100 HG13 -0.04 0.00 0.01 -0.04 1.21 1.14 1plsA25 ILE 100 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.68 1plsA25 ILE 100 HD13 -0.07 -0.06 -0.14 -0.04 0.88 0.57 1plsA25 LYS 101 H -0.03 0.33 -0.52 -0.55 8.42 7.65 1plsA25 LYS 101 HA -0.01 0.07 0.54 -0.75 4.32 4.15 1plsA25 LYS 101 HB2 -0.02 0.10 0.13 -0.04 1.87 2.04 1plsA25 LYS 101 HB3 -0.02 0.04 0.06 -0.04 1.79 1.83 1plsA25 LYS 101 HG2 -0.01 -0.01 0.14 -0.04 1.46 1.54 1plsA25 LYS 101 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1plsA25 LYS 101 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1plsA25 LYS 101 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1plsA25 LYS 101 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1plsA25 LYS 101 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1plsA25 CYS 102 H -0.02 0.24 -0.57 -0.55 8.50 7.61 1plsA25 CYS 102 HA -0.01 0.12 0.68 -0.75 4.58 4.61 1plsA25 CYS 102 HB2 -0.02 0.13 0.20 -0.04 2.97 3.24 1plsA25 CYS 102 HB3 -0.01 -0.04 -0.01 -0.04 2.97 2.87 1plsA25 ILE 103 H -0.01 0.38 -0.09 -0.55 8.25 7.97 1plsA25 ILE 103 HA -0.01 0.03 0.54 -0.75 4.18 3.99 1plsA25 ILE 103 HB -0.01 0.11 0.23 -0.04 1.89 2.18 1plsA25 ILE 103 HG12 -0.01 0.09 0.20 -0.04 1.49 1.73 1plsA25 ILE 103 HG13 -0.01 -0.17 0.07 -0.04 1.21 1.06 1plsA25 ILE 103 HG23 -0.01 -0.06 0.08 -0.04 0.93 0.90 1plsA25 ILE 103 HD13 -0.01 -0.08 0.18 -0.04 0.88 0.93 1plsA25 GLU 104 H -0.01 0.19 -0.54 -0.55 8.60 7.70 1plsA25 GLU 104 HA -0.00 0.10 0.50 -0.75 4.29 4.13 1plsA25 GLU 104 HB2 -0.01 0.04 -0.04 -0.04 2.09 2.05 1plsA25 GLU 104 HB3 -0.00 -0.04 0.14 -0.04 1.99 2.04 1plsA25 GLU 104 HG2 -0.01 0.06 0.00 -0.04 2.34 2.36 1plsA25 GLU 104 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 1plsA25 GLY 105 H -0.01 0.29 -0.79 -0.55 8.43 7.38 1plsA25 GLY 105 HA2 0.00 0.10 0.60 -0.51 4.01 4.20 1plsA25 GLY 105 HA3 -0.00 -0.01 0.29 -0.51 4.01 3.78 1plsA25 LEU 106 H -0.00 0.17 -0.09 -0.55 8.37 7.90 1plsA25 LEU 106 HA -0.01 0.11 0.65 -0.75 4.35 4.34 1plsA25 LEU 106 HB2 -0.00 0.08 0.23 -0.04 1.64 1.91 1plsA25 LEU 106 HB3 0.00 -0.08 0.27 -0.04 1.64 1.78 1plsA25 LEU 106 HG -0.01 0.03 -0.02 -0.04 1.64 1.61 1plsA25 LEU 106 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 1plsA25 LEU 106 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 1plsA25 GLU 107 H -0.00 0.43 -0.59 -0.55 8.60 7.90 1plsA25 GLU 107 HA -0.00 0.06 0.66 -0.75 4.29 4.26 1plsA25 GLU 107 HB2 0.02 0.02 0.03 -0.04 2.09 2.13 1plsA25 GLU 107 HB3 0.03 0.04 -0.07 -0.04 1.99 1.95 1plsA25 GLU 107 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.25 1plsA25 GLU 107 HG3 0.01 -0.03 -0.22 -0.04 2.34 2.06 1plsA25 HIS 108 H 0.02 0.11 0.16 -0.55 8.41 8.15 1plsA25 HIS 108 HA -0.09 0.07 0.50 -0.75 4.63 4.36 1plsA25 HIS 108 HB2 -0.08 0.04 0.11 -0.04 3.26 3.29 1plsA25 HIS 108 HB3 -0.16 -0.02 0.11 -0.04 3.20 3.08 1plsA25 HIS 108 HD2 -0.06 -0.03 -0.18 -0.04 6.97 6.66 1plsA25 HIS 108 HE1 0.04 0.00 -0.02 -0.04 7.75 7.73 1plsA25 HIS 109 H -0.59 0.16 0.11 -0.55 8.41 7.56 1plsA25 HIS 109 HA -0.06 -0.04 0.42 -0.75 4.63 4.19 1plsA25 HIS 109 HB2 -0.10 0.04 -0.52 -0.04 3.26 2.64 1plsA25 HIS 109 HB3 -0.11 -0.02 -0.10 -0.04 3.20 2.92 1plsA25 HIS 109 HD2 -0.03 -0.05 -0.05 -0.04 6.97 6.79 1plsA25 HIS 109 HE1 0.00 -0.06 0.04 -0.04 7.75 7.69 1plsA25 HIS 110 H 0.18 0.15 0.17 -0.55 8.41 8.37 1plsA25 HIS 110 HA 0.02 0.22 0.96 -0.75 4.63 5.07 1plsA25 HIS 110 HB2 0.06 0.02 0.11 -0.04 3.26 3.42 1plsA25 HIS 110 HB3 0.10 -0.09 0.05 -0.04 3.20 3.21 1plsA25 HIS 110 HD2 0.04 0.00 -0.04 -0.04 6.97 6.93 1plsA25 HIS 110 HE1 0.03 0.02 0.03 -0.04 7.75 7.78 1plsA25 HIS 111 H 0.32 0.08 0.20 -0.55 8.41 8.46 1plsA25 HIS 111 HA 0.05 0.20 0.73 -0.75 4.63 4.85 1plsA25 HIS 111 HB2 -0.00 0.02 -0.20 -0.04 3.26 3.04 1plsA25 HIS 111 HB3 -0.04 0.01 0.00 -0.04 3.20 3.14 1plsA25 HIS 111 HD2 -0.01 -0.03 0.07 -0.04 6.97 6.96 1plsA25 HIS 111 HE1 -0.05 -0.01 -0.00 -0.04 7.75 7.65 1plsA25 HIS 112 H 0.30 -0.04 0.14 -0.55 8.41 8.26 1plsA25 HIS 112 HA 0.01 0.13 0.55 -0.75 4.63 4.57 1plsA25 HIS 112 HB2 0.05 -0.07 0.17 -0.04 3.26 3.37 1plsA25 HIS 112 HB3 0.03 0.05 -0.04 -0.04 3.20 3.19 1plsA25 HIS 112 HD2 0.07 -0.01 0.03 -0.04 6.97 7.01 1plsA25 HIS 112 HE1 -0.01 -0.00 0.02 -0.04 7.75 7.71 1plsA25 HIS 113 H 0.22 0.12 -0.16 -0.55 8.41 8.04 1plsA25 HIS 113 HA 0.07 0.16 0.15 -0.75 4.63 4.27 1plsA25 HIS 113 HB2 0.08 0.01 -0.55 -0.04 3.26 2.77 1plsA25 HIS 113 HB3 0.04 -0.02 -0.03 -0.04 3.20 3.14 1plsA25 HIS 113 HD2 0.04 -0.02 0.03 -0.04 6.97 6.97 1plsA25 HIS 113 HE1 0.02 -0.02 0.01 -0.04 7.75 7.72