============================================================================= 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 7.470 8.445 8.445 -99.200 -91.000 PHE 18 1.000 18.240 -0.949 -13.467 -99.200 -91.000 TRP 21 1.040 14.230 -1.085 -1.651 -99.200 -91.000 TRP6 21 1.020 12.393 -1.711 -0.244 -99.200 -91.000 TRP 25 1.040 1.966 11.064 2.932 -99.200 -91.000 TRP6 25 1.020 2.482 11.125 5.274 -99.200 -91.000 PHE 35 1.000 2.493 4.144 -4.060 -99.200 -91.000 TYR 36 0.840 -0.134 11.342 -3.292 -99.200 -91.000 PHE 62 1.000 15.394 -6.097 -2.460 -99.200 -91.000 PHE 67 1.000 11.807 -4.562 11.144 -99.200 -91.000 PHE 69 1.000 3.592 -4.054 2.030 -99.200 -91.000 HIS 79 0.900 3.272 -1.608 -5.628 -99.200 -91.000 PHE 80 1.000 9.458 -6.657 -4.017 -99.200 -91.000 PHE 81 1.000 5.390 -0.368 3.457 -99.200 -91.000 PHE 85 1.000 9.243 2.427 14.741 -99.200 -91.000 TRP 92 1.040 2.011 2.102 6.883 -99.200 -91.000 TRP6 92 1.020 0.899 2.884 4.908 -99.200 -91.000 HIS 108 0.900 -23.487 -7.342 -5.405 -99.200 -91.000 HIS 109 0.900 -27.760 -5.178 -2.039 -99.200 -91.000 HIS 110 0.900 -21.996 0.941 1.229 -99.200 -91.000 HIS 111 0.900 -25.416 -7.436 4.979 -99.200 -91.000 HIS 112 0.900 -28.357 -0.279 8.088 -99.200 -91.000 HIS 113 0.900 -21.829 -7.015 11.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA16 MET 1 HA 0.01 -0.06 0.17 -0.75 4.52 3.88 1plsA16 MET 1 HB2 0.02 0.04 0.07 -0.04 2.15 2.23 1plsA16 MET 1 HB3 0.01 -0.06 0.06 -0.04 2.03 2.00 1plsA16 MET 1 HG2 0.02 0.06 -0.14 -0.04 2.63 2.54 1plsA16 MET 1 HG3 0.02 0.01 -0.05 -0.04 2.56 2.49 1plsA16 MET 1 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.04 1plsA16 GLU 2 H 0.02 0.13 0.04 -0.55 8.60 8.25 1plsA16 GLU 2 HA 0.02 -0.07 0.35 -0.75 4.29 3.84 1plsA16 GLU 2 HB2 0.02 0.15 0.04 -0.04 2.09 2.25 1plsA16 GLU 2 HB3 0.02 -0.12 0.05 -0.04 1.99 1.90 1plsA16 GLU 2 HG2 0.01 -0.03 -0.30 -0.04 2.34 1.98 1plsA16 GLU 2 HG3 0.01 0.16 -0.70 -0.04 2.34 1.77 1plsA16 PRO 3 HA 0.06 0.13 0.39 -0.51 4.44 4.51 1plsA16 PRO 3 HB2 0.07 -0.06 0.13 -0.04 2.28 2.37 1plsA16 PRO 3 HB3 0.07 0.04 0.07 -0.04 2.02 2.16 1plsA16 PRO 3 HG2 0.04 -0.05 0.14 -0.04 2.03 2.12 1plsA16 PRO 3 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 1plsA16 PRO 3 HD2 0.03 0.13 0.15 -0.04 3.68 3.95 1plsA16 PRO 3 HD3 0.03 0.10 0.16 -0.04 3.65 3.90 1plsA16 LYS 4 H 0.05 0.03 0.06 -0.55 8.42 8.00 1plsA16 LYS 4 HA 0.03 -0.04 0.34 -0.75 4.32 3.89 1plsA16 LYS 4 HB2 0.02 0.07 -0.57 -0.04 1.87 1.34 1plsA16 LYS 4 HB3 0.02 0.00 0.17 -0.04 1.79 1.94 1plsA16 LYS 4 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 1plsA16 LYS 4 HG3 0.02 -0.02 -0.06 -0.04 1.46 1.37 1plsA16 LYS 4 HD2 0.01 0.01 -0.04 -0.04 1.69 1.64 1plsA16 LYS 4 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 1plsA16 LYS 4 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1plsA16 LYS 4 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1plsA16 ARG 5 H 0.04 0.09 0.01 -0.55 8.46 8.05 1plsA16 ARG 5 HA 0.00 0.14 0.87 -0.75 4.34 4.60 1plsA16 ARG 5 HB2 0.05 -0.05 -0.07 -0.04 1.90 1.79 1plsA16 ARG 5 HB3 0.01 0.08 -0.27 -0.04 1.80 1.58 1plsA16 ARG 5 HG2 0.07 0.08 -0.16 -0.04 1.67 1.61 1plsA16 ARG 5 HG3 0.06 0.05 -0.64 -0.04 1.67 1.10 1plsA16 ARG 5 HD2 0.15 0.00 -0.07 -0.04 3.22 3.26 1plsA16 ARG 5 HD3 0.14 0.05 -0.08 -0.04 3.22 3.29 1plsA16 ILE 6 H -0.04 0.08 0.22 -0.55 8.25 7.96 1plsA16 ILE 6 HA -0.06 0.02 0.36 -0.75 4.18 3.74 1plsA16 ILE 6 HB -0.11 0.14 0.13 -0.04 1.89 2.01 1plsA16 ILE 6 HG12 -0.05 0.02 0.05 -0.04 1.49 1.47 1plsA16 ILE 6 HG13 -0.05 -0.14 0.14 -0.04 1.21 1.12 1plsA16 ILE 6 HG23 -0.13 -0.01 -0.14 -0.04 0.93 0.62 1plsA16 ILE 6 HD13 -0.07 0.02 -0.01 -0.04 0.88 0.78 1plsA16 ARG 7 H -0.17 0.44 -0.07 -0.55 8.46 8.11 1plsA16 ARG 7 HA -0.25 0.18 0.81 -0.75 4.34 4.32 1plsA16 ARG 7 HB2 -0.50 -0.02 -0.07 -0.04 1.90 1.27 1plsA16 ARG 7 HB3 -1.14 -0.06 -0.09 -0.04 1.80 0.46 1plsA16 ARG 7 HG2 -0.31 0.23 0.06 -0.04 1.67 1.61 1plsA16 ARG 7 HG3 -0.44 -0.02 -0.07 -0.04 1.67 1.10 1plsA16 ARG 7 HD2 -0.53 -0.02 -0.07 -0.04 3.22 2.56 1plsA16 ARG 7 HD3 -1.08 -0.06 -0.07 -0.04 3.22 1.97 1plsA16 GLU 8 H -0.20 0.25 0.14 -0.55 8.60 8.24 1plsA16 GLU 8 HA -0.01 0.24 0.92 -0.75 4.29 4.69 1plsA16 GLU 8 HB2 0.19 0.03 0.00 -0.04 2.09 2.26 1plsA16 GLU 8 HB3 0.09 0.02 -0.03 -0.04 1.99 2.02 1plsA16 GLU 8 HG2 0.09 -0.03 0.15 -0.04 2.34 2.52 1plsA16 GLU 8 HG3 0.28 -0.01 -0.03 -0.04 2.34 2.54 1plsA16 GLY 9 H -0.26 0.55 0.29 -0.55 8.43 8.47 1plsA16 GLY 9 HA2 -0.29 0.13 0.58 -0.51 4.01 3.93 1plsA16 GLY 9 HA3 0.19 -0.03 0.37 -0.51 4.01 4.03 1plsA16 TYR 10 H -0.15 0.16 0.07 -0.55 8.29 7.81 1plsA16 TYR 10 HA -0.10 0.31 1.03 -0.75 4.56 5.05 1plsA16 TYR 10 HB2 0.23 0.03 -0.03 -0.04 3.06 3.26 1plsA16 TYR 10 HB3 0.67 -0.02 -0.15 -0.04 2.98 3.43 1plsA16 TYR 10 HD2 0.17 -0.07 0.02 -0.04 7.15 7.23 1plsA16 TYR 10 HE2 0.13 0.00 0.04 -0.04 6.85 6.99 1plsA16 LEU 11 H -0.31 0.25 0.14 -0.55 8.37 7.90 1plsA16 LEU 11 HA -0.41 0.20 1.02 -0.75 4.35 4.40 1plsA16 LEU 11 HB2 -0.40 -0.02 -0.10 -0.04 1.64 1.08 1plsA16 LEU 11 HB3 -1.12 0.24 -0.05 -0.04 1.64 0.68 1plsA16 LEU 11 HG -0.91 -0.05 -0.14 -0.04 1.64 0.50 1plsA16 LEU 11 HD13 -0.55 -0.03 -0.26 -0.04 0.93 0.06 1plsA16 LEU 11 HD23 -1.41 -0.02 -0.15 -0.04 0.89 -0.74 1plsA16 VAL 12 H -0.24 0.31 0.25 -0.55 8.24 8.01 1plsA16 VAL 12 HA -0.07 0.23 0.56 -0.75 4.13 4.10 1plsA16 VAL 12 HB 0.06 0.01 -0.26 -0.04 2.12 1.89 1plsA16 VAL 12 HG13 0.16 -0.07 0.05 -0.04 0.97 1.07 1plsA16 VAL 12 HG23 0.19 0.07 -0.45 -0.04 0.95 0.71 1plsA16 LYS 13 H -0.19 0.49 0.19 -0.55 8.42 8.36 1plsA16 LYS 13 HA -0.45 0.14 0.88 -0.75 4.32 4.13 1plsA16 LYS 13 HB2 -0.32 0.03 -0.03 -0.04 1.87 1.51 1plsA16 LYS 13 HB3 -0.37 0.02 -0.15 -0.04 1.79 1.24 1plsA16 LYS 13 HG2 -0.23 0.09 -0.50 -0.04 1.46 0.78 1plsA16 LYS 13 HG3 -0.41 0.10 -0.30 -0.04 1.46 0.80 1plsA16 LYS 13 HD2 -1.30 0.00 -0.18 -0.04 1.69 0.17 1plsA16 LYS 13 HD3 -0.66 0.01 -0.16 -0.04 1.68 0.83 1plsA16 LYS 13 HE2 -0.28 -0.03 -0.21 -0.04 2.99 2.44 1plsA16 LYS 13 HE3 -0.22 -0.01 -0.19 -0.04 2.99 2.53 1plsA16 LYS 14 H -0.81 0.37 0.16 -0.55 8.42 7.59 1plsA16 LYS 14 HA -0.87 0.24 0.81 -0.75 4.32 3.76 1plsA16 LYS 14 HB2 -1.76 -0.02 0.23 -0.04 1.87 0.27 1plsA16 LYS 14 HB3 -0.28 -0.17 0.28 -0.04 1.79 1.58 1plsA16 LYS 14 HG2 -0.25 0.27 0.07 -0.04 1.46 1.50 1plsA16 LYS 14 HG3 -0.45 0.19 0.21 -0.04 1.46 1.36 1plsA16 LYS 14 HD2 -0.07 -0.09 0.04 -0.04 1.69 1.53 1plsA16 LYS 14 HD3 0.11 -0.12 0.07 -0.04 1.68 1.69 1plsA16 LYS 14 HE2 -0.22 -0.10 -0.01 -0.04 2.99 2.61 1plsA16 LYS 14 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.91 1plsA16 GLY 15 H -0.23 0.10 0.19 -0.55 8.43 7.94 1plsA16 GLY 15 HA2 -0.09 0.10 0.42 -0.51 4.01 3.93 1plsA16 GLY 15 HA3 -0.07 -0.04 0.36 -0.51 4.01 3.75 1plsA16 SER 16 H -0.03 0.11 0.21 -0.55 8.46 8.21 1plsA16 SER 16 HA -0.06 0.21 0.69 -0.75 4.49 4.57 1plsA16 SER 16 HB2 -0.05 0.02 0.10 -0.04 3.95 3.98 1plsA16 SER 16 HB3 -0.04 0.02 0.12 -0.04 3.93 3.99 1plsA16 VAL 17 H -0.01 -0.01 0.03 -0.55 8.24 7.69 1plsA16 VAL 17 HA -0.03 0.05 0.34 -0.75 4.13 3.73 1plsA16 VAL 17 HB 0.04 0.00 0.11 -0.04 2.12 2.23 1plsA16 VAL 17 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.90 1plsA16 VAL 17 HG23 0.16 0.00 -0.06 -0.04 0.95 1.02 1plsA16 PHE 18 H 0.02 0.12 -0.70 -0.55 8.34 7.23 1plsA16 PHE 18 HA -0.05 0.12 0.30 -0.75 4.62 4.24 1plsA16 PHE 18 HB2 -0.03 -0.08 -0.52 -0.04 3.15 2.47 1plsA16 PHE 18 HB3 -0.05 -0.05 -0.07 -0.04 3.06 2.85 1plsA16 PHE 18 HD2 -0.04 -0.11 0.05 -0.04 7.28 7.14 1plsA16 PHE 18 HE2 -0.02 -0.04 0.04 -0.04 7.38 7.32 1plsA16 PHE 18 HZ -0.02 -0.03 0.03 -0.04 7.32 7.26 1plsA16 ASN 19 H 0.34 0.15 0.05 -0.55 8.53 8.52 1plsA16 ASN 19 HA -0.08 0.15 0.61 -0.75 4.76 4.69 1plsA16 ASN 19 HB2 -0.01 -0.01 0.21 -0.04 2.88 3.04 1plsA16 ASN 19 HB3 -0.22 -0.01 0.11 -0.04 2.79 2.62 1plsA16 ASN 19 HD21 -0.14 -0.00 0.03 -0.04 7.03 6.87 1plsA16 ASN 19 HD22 -0.11 0.01 -0.00 -0.04 7.74 7.60 1plsA16 THR 20 H -0.04 0.43 0.19 -0.55 8.28 8.31 1plsA16 THR 20 HA 0.11 0.21 0.86 -0.75 4.39 4.81 1plsA16 THR 20 HB 0.02 -0.02 0.01 -0.04 4.32 4.30 1plsA16 THR 20 HG23 0.03 -0.00 -0.36 -0.04 1.22 0.85 1plsA16 TRP 21 H 0.18 0.21 0.04 -0.55 7.97 7.85 1plsA16 TRP 21 HA -0.01 0.18 0.59 -0.75 4.62 4.63 1plsA16 TRP 21 HB2 -0.01 -0.02 -0.03 -0.04 3.23 3.12 1plsA16 TRP 21 HB3 -0.01 -0.02 -0.08 -0.04 3.23 3.08 1plsA16 TRP 21 HD1 -0.11 -0.11 -0.66 -0.04 7.22 6.30 1plsA16 TRP 21 HE1 0.05 -0.06 -0.04 -0.04 10.20 10.11 1plsA16 TRP 21 HE3 -0.04 -0.04 -0.22 -0.04 7.59 7.25 1plsA16 TRP 21 HZ2 0.39 -0.11 -0.04 -0.04 7.44 7.63 1plsA16 TRP 21 HZ3 -0.11 -0.12 -0.53 -0.04 7.13 6.32 1plsA16 TRP 21 HH2 0.08 -0.08 -0.65 -0.04 7.19 6.50 1plsA16 LYS 22 H -0.04 0.35 0.12 -0.55 8.42 8.30 1plsA16 LYS 22 HA 0.08 0.21 0.98 -0.75 4.32 4.84 1plsA16 LYS 22 HB2 0.01 0.03 0.08 -0.04 1.87 1.96 1plsA16 LYS 22 HB3 0.04 0.05 0.08 -0.04 1.79 1.93 1plsA16 LYS 22 HG2 0.06 -0.13 -0.82 -0.04 1.46 0.53 1plsA16 LYS 22 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.33 1plsA16 LYS 22 HD2 0.04 0.05 0.00 -0.04 1.69 1.74 1plsA16 LYS 22 HD3 0.04 0.00 -0.05 -0.04 1.68 1.63 1plsA16 LYS 22 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.88 1plsA16 LYS 22 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1plsA16 PRO 23 HA 0.01 -0.05 0.15 -0.51 4.44 4.04 1plsA16 PRO 23 HB2 0.11 0.04 -0.06 -0.04 2.28 2.32 1plsA16 PRO 23 HB3 0.11 0.06 -0.02 -0.04 2.02 2.13 1plsA16 PRO 23 HG2 0.07 0.04 0.06 -0.04 2.03 2.17 1plsA16 PRO 23 HG3 0.06 0.02 0.05 -0.04 2.03 2.12 1plsA16 PRO 23 HD2 0.06 0.12 0.22 -0.04 3.68 4.04 1plsA16 PRO 23 HD3 0.08 0.19 0.19 -0.04 3.65 4.07 1plsA16 MET 24 H 0.02 0.28 -0.17 -0.55 8.47 8.06 1plsA16 MET 24 HA 0.15 0.09 0.66 -0.75 4.52 4.68 1plsA16 MET 24 HB2 0.11 0.14 0.27 -0.04 2.15 2.63 1plsA16 MET 24 HB3 0.01 0.02 -0.23 -0.04 2.03 1.79 1plsA16 MET 24 HG2 -0.18 -0.17 -0.10 -0.04 2.63 2.14 1plsA16 MET 24 HG3 -0.09 0.05 -0.20 -0.04 2.56 2.28 1plsA16 MET 24 HE3 -0.32 -0.06 -0.16 -0.04 2.10 1.51 1plsA16 TRP 25 H 0.33 0.29 0.15 -0.55 7.97 8.20 1plsA16 TRP 25 HA 0.12 0.15 0.90 -0.75 4.62 5.04 1plsA16 TRP 25 HB2 0.11 -0.09 -0.40 -0.04 3.23 2.80 1plsA16 TRP 25 HB3 0.08 0.04 -0.45 -0.04 3.23 2.86 1plsA16 TRP 25 HD1 -0.11 -0.01 -0.24 -0.04 7.22 6.81 1plsA16 TRP 25 HE1 0.06 0.01 -0.04 -0.04 10.20 10.20 1plsA16 TRP 25 HE3 0.19 -0.05 -0.16 -0.04 7.59 7.53 1plsA16 TRP 25 HZ2 0.12 -0.00 -0.11 -0.04 7.44 7.41 1plsA16 TRP 25 HZ3 0.17 -0.05 -0.20 -0.04 7.13 7.01 1plsA16 TRP 25 HH2 0.16 0.01 -0.09 -0.04 7.19 7.22 1plsA16 VAL 26 H -0.96 0.50 0.25 -0.55 8.24 7.48 1plsA16 VAL 26 HA -0.02 0.03 0.82 -0.75 4.13 4.21 1plsA16 VAL 26 HB -0.08 0.14 -0.20 -0.04 2.12 1.94 1plsA16 VAL 26 HG13 -0.60 0.01 -0.13 -0.04 0.97 0.20 1plsA16 VAL 26 HG23 0.07 -0.01 -0.28 -0.04 0.95 0.68 1plsA16 VAL 27 H -0.03 0.47 0.11 -0.55 8.24 8.25 1plsA16 VAL 27 HA 0.06 0.20 1.19 -0.75 4.13 4.83 1plsA16 VAL 27 HB 0.07 -0.01 0.02 -0.04 2.12 2.16 1plsA16 VAL 27 HG13 0.22 0.01 -0.09 -0.04 0.97 1.07 1plsA16 VAL 27 HG23 -0.04 -0.04 0.24 -0.04 0.95 1.08 1plsA16 LEU 28 H 0.03 0.35 0.11 -0.55 8.37 8.31 1plsA16 LEU 28 HA 0.06 -0.03 0.66 -0.75 4.35 4.28 1plsA16 LEU 28 HB2 -0.03 0.07 -0.05 -0.04 1.64 1.59 1plsA16 LEU 28 HB3 0.20 -0.04 0.01 -0.04 1.64 1.77 1plsA16 LEU 28 HG -0.30 0.13 0.28 -0.04 1.64 1.71 1plsA16 LEU 28 HD13 -0.20 -0.02 -0.24 -0.04 0.93 0.43 1plsA16 LEU 28 HD23 -1.04 0.00 -0.09 -0.04 0.89 -0.27 1plsA16 LEU 29 H -0.00 0.33 0.29 -0.55 8.37 8.44 1plsA16 LEU 29 HA -0.03 -0.10 0.90 -0.75 4.35 4.37 1plsA16 LEU 29 HB2 -0.00 0.28 0.24 -0.04 1.64 2.12 1plsA16 LEU 29 HB3 0.00 0.04 0.23 -0.04 1.64 1.87 1plsA16 LEU 29 HG 0.02 -0.15 -0.21 -0.04 1.64 1.26 1plsA16 LEU 29 HD13 0.03 -0.01 0.18 -0.04 0.93 1.09 1plsA16 LEU 29 HD23 0.04 0.07 -0.11 -0.04 0.89 0.86 1plsA16 GLU 30 H -0.02 0.23 0.24 -0.55 8.60 8.50 1plsA16 GLU 30 HA -0.04 0.08 0.48 -0.75 4.29 4.05 1plsA16 GLU 30 HB2 -0.04 0.06 0.15 -0.04 2.09 2.22 1plsA16 GLU 30 HB3 -0.04 -0.03 0.15 -0.04 1.99 2.03 1plsA16 GLU 30 HG2 -0.01 0.02 0.09 -0.04 2.34 2.40 1plsA16 GLU 30 HG3 -0.01 -0.06 0.05 -0.04 2.34 2.28 1plsA16 ASP 31 H -0.01 0.02 -0.34 -0.55 8.40 7.52 1plsA16 ASP 31 HA -0.02 0.24 0.87 -0.75 4.63 4.97 1plsA16 ASP 31 HB2 -0.00 0.00 0.15 -0.04 2.71 2.82 1plsA16 ASP 31 HB3 0.00 0.01 0.02 -0.04 2.70 2.69 1plsA16 GLY 32 H -0.02 0.21 -0.38 -0.55 8.43 7.70 1plsA16 GLY 32 HA2 -0.03 -0.04 0.28 -0.51 4.01 3.71 1plsA16 GLY 32 HA3 -0.02 0.15 0.60 -0.51 4.01 4.24 1plsA16 ILE 33 H -0.04 0.53 0.18 -0.55 8.25 8.37 1plsA16 ILE 33 HA 0.00 -0.02 0.97 -0.75 4.18 4.38 1plsA16 ILE 33 HB -0.01 -0.13 0.13 -0.04 1.89 1.84 1plsA16 ILE 33 HG12 -0.02 0.11 0.00 -0.04 1.49 1.54 1plsA16 ILE 33 HG13 0.00 -0.02 -0.02 -0.04 1.21 1.14 1plsA16 ILE 33 HG23 0.16 0.01 -0.13 -0.04 0.93 0.92 1plsA16 ILE 33 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 1plsA16 GLU 34 H -0.02 0.54 0.28 -0.55 8.60 8.85 1plsA16 GLU 34 HA -0.31 0.17 1.04 -0.75 4.29 4.43 1plsA16 GLU 34 HB2 0.23 -0.02 -0.00 -0.04 2.09 2.25 1plsA16 GLU 34 HB3 0.01 0.04 -0.12 -0.04 1.99 1.88 1plsA16 GLU 34 HG2 0.02 0.10 0.30 -0.04 2.34 2.71 1plsA16 GLU 34 HG3 0.11 -0.05 0.12 -0.04 2.34 2.47 1plsA16 PHE 35 H -1.07 0.53 0.32 -0.55 8.34 7.56 1plsA16 PHE 35 HA -0.35 0.03 1.08 -0.75 4.62 4.63 1plsA16 PHE 35 HB2 -0.06 0.39 0.16 -0.04 3.15 3.59 1plsA16 PHE 35 HB3 -0.11 -0.21 0.05 -0.04 3.06 2.75 1plsA16 PHE 35 HD2 -0.00 -0.04 -0.15 -0.04 7.28 7.04 1plsA16 PHE 35 HE2 -0.08 -0.03 -0.20 -0.04 7.38 7.02 1plsA16 PHE 35 HZ 0.10 -0.03 -0.19 -0.04 7.32 7.17 1plsA16 TYR 36 H -0.00 0.29 0.04 -0.55 8.29 8.07 1plsA16 TYR 36 HA 0.23 0.07 0.92 -0.75 4.56 5.03 1plsA16 TYR 36 HB2 0.21 -0.08 -0.07 -0.04 3.06 3.08 1plsA16 TYR 36 HB3 0.14 0.32 0.17 -0.04 2.98 3.56 1plsA16 TYR 36 HD2 0.13 -0.06 -0.48 -0.04 7.15 6.70 1plsA16 TYR 36 HE2 0.08 -0.03 -0.14 -0.04 6.85 6.72 1plsA16 LYS 37 H 0.34 0.15 0.13 -0.55 8.42 8.48 1plsA16 LYS 37 HA 0.20 0.18 0.89 -0.75 4.32 4.84 1plsA16 LYS 37 HB2 0.15 0.05 0.14 -0.04 1.87 2.17 1plsA16 LYS 37 HB3 0.13 -0.07 0.11 -0.04 1.79 1.91 1plsA16 LYS 37 HG2 0.09 -0.03 0.01 -0.04 1.46 1.49 1plsA16 LYS 37 HG3 0.12 0.10 0.14 -0.04 1.46 1.77 1plsA16 LYS 37 HD2 0.09 0.02 0.01 -0.04 1.69 1.77 1plsA16 LYS 37 HD3 0.08 -0.01 0.03 -0.04 1.68 1.73 1plsA16 LYS 37 HE2 0.05 -0.02 0.01 -0.04 2.99 2.98 1plsA16 LYS 37 HE3 0.06 0.03 0.01 -0.04 2.99 3.06 1plsA16 LYS 38 H 0.20 0.01 0.05 -0.55 8.42 8.13 1plsA16 LYS 38 HA 0.08 0.29 0.75 -0.75 4.32 4.68 1plsA16 LYS 38 HB2 0.04 -0.04 0.13 -0.04 1.87 1.96 1plsA16 LYS 38 HB3 -0.08 -0.12 0.18 -0.04 1.79 1.74 1plsA16 LYS 38 HG2 -0.03 0.03 0.05 -0.04 1.46 1.47 1plsA16 LYS 38 HG3 0.03 0.13 -0.07 -0.04 1.46 1.51 1plsA16 LYS 38 HD2 0.03 0.08 -0.03 -0.04 1.69 1.73 1plsA16 LYS 38 HD3 0.05 -0.05 0.01 -0.04 1.68 1.65 1plsA16 LYS 38 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.94 1plsA16 LYS 38 HE3 0.00 0.06 0.01 -0.04 2.99 3.02 1plsA16 LYS 39 H -0.40 0.17 0.11 -0.55 8.42 7.75 1plsA16 LYS 39 HA -2.58 0.12 0.29 -0.75 4.32 1.40 1plsA16 LYS 39 HB2 -1.15 0.05 0.10 -0.04 1.87 0.82 1plsA16 LYS 39 HB3 -0.44 -0.06 0.09 -0.04 1.79 1.34 1plsA16 LYS 39 HG2 -0.16 -0.03 -0.20 -0.04 1.46 1.03 1plsA16 LYS 39 HG3 -0.24 0.05 0.10 -0.04 1.46 1.32 1plsA16 LYS 39 HD2 -0.19 -0.01 -0.01 -0.04 1.69 1.43 1plsA16 LYS 39 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.60 1plsA16 LYS 39 HE2 -0.92 0.01 0.01 -0.04 2.99 2.05 1plsA16 LYS 39 HE3 -0.45 -0.01 0.00 -0.04 2.99 2.49 1plsA16 SER 40 H -0.00 -0.21 -0.73 -0.55 8.46 6.97 1plsA16 SER 40 HA 0.56 0.27 0.65 -0.75 4.49 5.21 1plsA16 SER 40 HB2 0.03 -0.14 0.02 -0.04 3.95 3.82 1plsA16 SER 40 HB3 0.10 0.10 0.02 -0.04 3.93 4.11 1plsA16 ASP 41 H 0.04 0.08 0.07 -0.55 8.40 8.05 1plsA16 ASP 41 HA 0.03 0.05 0.35 -0.75 4.63 4.31 1plsA16 ASP 41 HB2 0.14 -0.33 0.11 -0.04 2.71 2.58 1plsA16 ASP 41 HB3 0.18 0.34 -0.15 -0.04 2.70 3.03 1plsA16 ASN 42 H -0.03 -0.11 -0.84 -0.55 8.53 7.01 1plsA16 ASN 42 HA -0.09 0.00 0.18 -0.75 4.76 4.10 1plsA16 ASN 42 HB2 -0.03 0.09 -0.28 -0.04 2.88 2.62 1plsA16 ASN 42 HB3 -0.04 0.03 0.16 -0.04 2.79 2.89 1plsA16 ASN 42 HD21 -0.02 0.04 -0.00 -0.04 7.03 7.01 1plsA16 ASN 42 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.65 1plsA16 SER 43 H -0.23 0.15 -0.91 -0.55 8.46 6.92 1plsA16 SER 43 HA -0.15 0.06 0.50 -0.75 4.49 4.15 1plsA16 SER 43 HB2 -0.05 0.09 -0.25 -0.04 3.95 3.70 1plsA16 SER 43 HB3 -0.02 -0.10 0.04 -0.04 3.93 3.80 1plsA16 PRO 44 HA 0.09 0.10 0.43 -0.51 4.44 4.54 1plsA16 PRO 44 HB2 0.02 -0.03 -0.08 -0.04 2.28 2.15 1plsA16 PRO 44 HB3 -0.01 0.03 -0.01 -0.04 2.02 1.99 1plsA16 PRO 44 HG2 -0.04 0.04 -0.00 -0.04 2.03 1.98 1plsA16 PRO 44 HG3 -0.07 0.05 -0.00 -0.04 2.03 1.97 1plsA16 PRO 44 HD2 -0.09 0.13 0.18 -0.04 3.68 3.86 1plsA16 PRO 44 HD3 -0.22 0.13 0.04 -0.04 3.65 3.56 1plsA16 LYS 45 H 0.28 0.42 0.38 -0.55 8.42 8.95 1plsA16 LYS 45 HA 0.12 0.19 0.90 -0.75 4.32 4.77 1plsA16 LYS 45 HB2 0.17 -0.01 0.03 -0.04 1.87 2.02 1plsA16 LYS 45 HB3 0.33 0.04 0.11 -0.04 1.79 2.22 1plsA16 LYS 45 HG2 0.19 -0.00 -0.09 -0.04 1.46 1.52 1plsA16 LYS 45 HG3 0.45 0.04 -0.39 -0.04 1.46 1.52 1plsA16 LYS 45 HD2 0.14 0.04 0.22 -0.04 1.69 2.04 1plsA16 LYS 45 HD3 0.10 -0.03 0.03 -0.04 1.68 1.74 1plsA16 LYS 45 HE2 0.09 -0.01 -0.05 -0.04 2.99 2.98 1plsA16 LYS 45 HE3 0.22 0.02 0.00 -0.04 2.99 3.18 1plsA16 GLY 46 H -0.01 0.12 0.21 -0.55 8.43 8.21 1plsA16 GLY 46 HA2 0.04 0.04 0.42 -0.51 4.01 4.01 1plsA16 GLY 46 HA3 0.36 0.05 0.34 -0.51 4.01 4.25 1plsA16 MET 47 H -0.10 0.21 0.12 -0.55 8.47 8.15 1plsA16 MET 47 HA -0.50 0.23 1.13 -0.75 4.52 4.63 1plsA16 MET 47 HB2 -0.08 -0.04 0.10 -0.04 2.15 2.09 1plsA16 MET 47 HB3 -0.11 0.14 0.03 -0.04 2.03 2.05 1plsA16 MET 47 HG2 -0.10 0.01 -0.08 -0.04 2.63 2.42 1plsA16 MET 47 HG3 -0.15 -0.25 -0.52 -0.04 2.56 1.59 1plsA16 MET 47 HE3 -0.02 -0.01 -0.10 -0.04 2.10 1.93 1plsA16 ILE 48 H -0.19 0.26 0.20 -0.55 8.25 7.97 1plsA16 ILE 48 HA -0.01 0.13 0.76 -0.75 4.18 4.31 1plsA16 ILE 48 HB -0.06 -0.05 0.07 -0.04 1.89 1.81 1plsA16 ILE 48 HG12 -0.53 0.04 -0.10 -0.04 1.49 0.86 1plsA16 ILE 48 HG13 -0.04 -0.04 -0.04 -0.04 1.21 1.05 1plsA16 ILE 48 HG23 -0.04 0.02 0.03 -0.04 0.93 0.90 1plsA16 ILE 48 HD13 -0.17 -0.01 -0.07 -0.04 0.88 0.58 1plsA16 PRO 49 HA -0.02 0.13 0.48 -0.51 4.44 4.52 1plsA16 PRO 49 HB2 -0.01 0.08 0.08 -0.04 2.28 2.39 1plsA16 PRO 49 HB3 -0.01 0.08 0.14 -0.04 2.02 2.20 1plsA16 PRO 49 HG2 0.00 -0.07 0.16 -0.04 2.03 2.08 1plsA16 PRO 49 HG3 0.01 0.09 0.11 -0.04 2.03 2.20 1plsA16 PRO 49 HD2 0.02 -0.02 0.31 -0.04 3.68 3.95 1plsA16 PRO 49 HD3 0.02 0.27 0.31 -0.04 3.65 4.20 1plsA16 LEU 50 H -0.02 0.27 0.10 -0.55 8.37 8.17 1plsA16 LEU 50 HA -0.03 0.07 0.47 -0.75 4.35 4.10 1plsA16 LEU 50 HB2 -0.02 0.12 -0.61 -0.04 1.64 1.09 1plsA16 LEU 50 HB3 -0.03 0.08 0.04 -0.04 1.64 1.69 1plsA16 LEU 50 HG -0.03 0.03 -0.84 -0.04 1.64 0.76 1plsA16 LEU 50 HD13 -0.04 -0.04 -0.32 -0.04 0.93 0.49 1plsA16 LEU 50 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.65 1plsA16 LYS 51 H -0.02 0.21 -0.82 -0.55 8.42 7.23 1plsA16 LYS 51 HA -0.03 0.22 0.55 -0.75 4.32 4.30 1plsA16 LYS 51 HB2 -0.03 0.02 -0.02 -0.04 1.87 1.80 1plsA16 LYS 51 HB3 -0.03 0.20 -0.30 -0.04 1.79 1.62 1plsA16 LYS 51 HG2 -0.02 -0.13 0.03 -0.04 1.46 1.31 1plsA16 LYS 51 HG3 -0.02 0.03 -0.13 -0.04 1.46 1.31 1plsA16 LYS 51 HD2 -0.02 -0.09 -0.25 -0.04 1.69 1.29 1plsA16 LYS 51 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 1plsA16 LYS 51 HE2 -0.03 0.04 -0.11 -0.04 2.99 2.86 1plsA16 LYS 51 HE3 -0.02 0.08 -0.09 -0.04 2.99 2.91 1plsA16 GLY 52 H -0.02 0.29 0.11 -0.55 8.43 8.27 1plsA16 GLY 52 HA2 -0.01 0.07 0.43 -0.51 4.01 3.99 1plsA16 GLY 52 HA3 -0.01 0.13 0.73 -0.51 4.01 4.35 1plsA16 SER 53 H -0.01 0.19 -0.70 -0.55 8.46 7.39 1plsA16 SER 53 HA 0.01 0.02 0.39 -0.75 4.49 4.16 1plsA16 SER 53 HB2 -0.03 0.04 -0.13 -0.04 3.95 3.79 1plsA16 SER 53 HB3 -0.01 -0.06 -0.07 -0.04 3.93 3.75 1plsA16 THR 54 H 0.01 -0.10 0.21 -0.55 8.28 7.85 1plsA16 THR 54 HA -0.02 0.28 0.90 -0.75 4.39 4.79 1plsA16 THR 54 HB 0.00 0.10 0.05 -0.04 4.32 4.43 1plsA16 THR 54 HG23 0.00 -0.06 -0.18 -0.04 1.22 0.95 1plsA16 LEU 55 H -0.03 0.26 0.13 -0.55 8.37 8.19 1plsA16 LEU 55 HA -0.06 0.09 0.85 -0.75 4.35 4.47 1plsA16 LEU 55 HB2 -0.11 0.02 -0.18 -0.04 1.64 1.33 1plsA16 LEU 55 HB3 -0.06 0.02 0.03 -0.04 1.64 1.59 1plsA16 LEU 55 HG -0.33 -0.01 -0.06 -0.04 1.64 1.20 1plsA16 LEU 55 HD13 -0.13 0.02 -0.15 -0.04 0.93 0.64 1plsA16 LEU 55 HD23 -0.05 -0.07 -0.39 -0.04 0.89 0.34 1plsA16 THR 56 H 0.06 0.16 -0.05 -0.55 8.28 7.90 1plsA16 THR 56 HA 0.03 0.20 0.97 -0.75 4.39 4.83 1plsA16 THR 56 HB 0.04 -0.02 0.26 -0.04 4.32 4.56 1plsA16 THR 56 HG23 0.06 -0.01 -0.05 -0.04 1.22 1.17 1plsA16 SER 57 H 0.04 0.28 0.10 -0.55 8.46 8.33 1plsA16 SER 57 HA 0.09 -0.09 0.59 -0.75 4.49 4.33 1plsA16 SER 57 HB2 0.04 -0.04 -0.29 -0.04 3.95 3.62 1plsA16 SER 57 HB3 0.04 0.04 -0.06 -0.04 3.93 3.91 1plsA16 PRO 58 HA 0.06 0.06 0.38 -0.51 4.44 4.43 1plsA16 PRO 58 HB2 -0.02 0.10 0.12 -0.04 2.28 2.44 1plsA16 PRO 58 HB3 -0.01 -0.03 0.15 -0.04 2.02 2.09 1plsA16 PRO 58 HG2 -0.01 0.05 -0.02 -0.04 2.03 2.01 1plsA16 PRO 58 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 1plsA16 PRO 58 HD2 0.01 0.12 0.28 -0.04 3.68 4.05 1plsA16 PRO 58 HD3 0.01 0.09 0.23 -0.04 3.65 3.93 1plsA16 CYS 59 H 0.04 0.26 0.24 -0.55 8.50 8.48 1plsA16 CYS 59 HA 0.08 0.15 0.57 -0.75 4.58 4.62 1plsA16 CYS 59 HB2 0.13 -0.04 -0.01 -0.04 2.97 3.01 1plsA16 CYS 59 HB3 0.14 0.14 -0.25 -0.04 2.97 2.97 1plsA16 GLN 60 H 0.26 0.12 -0.01 -0.55 8.47 8.30 1plsA16 GLN 60 HA -0.57 0.00 0.37 -0.75 4.36 3.41 1plsA16 GLN 60 HB2 0.08 0.03 -0.38 -0.04 2.15 1.83 1plsA16 GLN 60 HB3 -0.31 0.13 0.17 -0.04 2.02 1.98 1plsA16 GLN 60 HG2 -2.05 -0.34 0.09 -0.04 2.40 0.06 1plsA16 GLN 60 HG3 -0.39 0.13 -0.00 -0.04 2.39 2.08 1plsA16 GLN 60 HE21 -1.56 0.03 -0.11 -0.04 6.97 5.28 1plsA16 GLN 60 HE22 -2.79 0.12 -0.14 -0.04 7.69 4.84 1plsA16 ASP 61 H -1.33 0.14 0.10 -0.55 8.40 6.75 1plsA16 ASP 61 HA -0.23 0.25 0.75 -0.75 4.63 4.65 1plsA16 ASP 61 HB2 -0.10 -0.03 -0.15 -0.04 2.71 2.38 1plsA16 ASP 61 HB3 -0.01 0.03 0.02 -0.04 2.70 2.69 1plsA16 PHE 62 H -1.17 -0.06 -0.01 -0.55 8.34 6.55 1plsA16 PHE 62 HA -0.12 0.24 0.67 -0.75 4.62 4.67 1plsA16 PHE 62 HB2 -0.38 -0.06 0.09 -0.04 3.15 2.76 1plsA16 PHE 62 HB3 -0.17 0.11 0.04 -0.04 3.06 3.00 1plsA16 PHE 62 HD2 -0.43 0.10 -0.15 -0.04 7.28 6.76 1plsA16 PHE 62 HE2 0.32 0.09 -0.01 -0.04 7.38 7.74 1plsA16 PHE 62 HZ -0.49 0.07 0.02 -0.04 7.32 6.88 1plsA16 GLY 63 H -0.29 -0.00 0.05 -0.55 8.43 7.65 1plsA16 GLY 63 HA2 -0.13 0.26 0.62 -0.51 4.01 4.25 1plsA16 GLY 63 HA3 -0.23 -0.00 0.26 -0.51 4.01 3.54 1plsA16 LYS 64 H -0.29 -0.11 -0.26 -0.55 8.42 7.20 1plsA16 LYS 64 HA -0.21 0.11 0.25 -0.75 4.32 3.72 1plsA16 LYS 64 HB2 -0.12 -0.01 0.12 -0.04 1.87 1.82 1plsA16 LYS 64 HB3 -0.14 0.00 -0.20 -0.04 1.79 1.42 1plsA16 LYS 64 HG2 -0.11 -0.02 -1.02 -0.04 1.46 0.26 1plsA16 LYS 64 HG3 -0.12 0.11 -0.13 -0.04 1.46 1.28 1plsA16 LYS 64 HD2 -0.07 -0.05 -0.04 -0.04 1.69 1.49 1plsA16 LYS 64 HD3 -0.07 0.00 -0.12 -0.04 1.68 1.45 1plsA16 LYS 64 HE2 -0.05 0.01 -0.08 -0.04 2.99 2.83 1plsA16 LYS 64 HE3 -0.07 0.06 -0.10 -0.04 2.99 2.84 1plsA16 ARG 65 H -0.26 -0.09 -0.71 -0.55 8.46 6.85 1plsA16 ARG 65 HA -0.25 0.19 0.69 -0.75 4.34 4.22 1plsA16 ARG 65 HB2 -0.18 -0.09 -0.03 -0.04 1.90 1.56 1plsA16 ARG 65 HB3 -0.21 -0.00 0.09 -0.04 1.80 1.64 1plsA16 ARG 65 HG2 -0.12 0.04 0.07 -0.04 1.67 1.61 1plsA16 ARG 65 HG3 -0.09 0.04 0.01 -0.04 1.67 1.58 1plsA16 ARG 65 HD2 0.10 -0.03 0.04 -0.04 3.22 3.28 1plsA16 ARG 65 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 1plsA16 MET 66 H -0.32 0.03 -0.53 -0.55 8.47 7.10 1plsA16 MET 66 HA -0.26 0.03 0.34 -0.75 4.52 3.88 1plsA16 MET 66 HB2 -1.35 0.28 -0.12 -0.04 2.15 0.91 1plsA16 MET 66 HB3 -0.38 -0.14 0.15 -0.04 2.03 1.61 1plsA16 MET 66 HG2 -0.16 -0.01 -0.00 -0.04 2.63 2.42 1plsA16 MET 66 HG3 -0.28 0.04 -0.18 -0.04 2.56 2.10 1plsA16 MET 66 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.02 1plsA16 PHE 67 H 0.04 0.16 0.13 -0.55 8.34 8.11 1plsA16 PHE 67 HA 0.08 0.02 0.41 -0.75 4.62 4.37 1plsA16 PHE 67 HB2 -0.07 0.16 0.29 -0.04 3.15 3.49 1plsA16 PHE 67 HB3 -0.02 -0.19 0.17 -0.04 3.06 2.99 1plsA16 PHE 67 HD2 -0.01 -0.07 -0.07 -0.04 7.28 7.09 1plsA16 PHE 67 HE2 -0.00 -0.03 -0.05 -0.04 7.38 7.25 1plsA16 PHE 67 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.21 1plsA16 VAL 68 H 0.01 0.04 -0.76 -0.55 8.24 6.97 1plsA16 VAL 68 HA 0.12 0.37 1.16 -0.75 4.13 5.03 1plsA16 VAL 68 HB 0.00 -0.04 -0.14 -0.04 2.12 1.89 1plsA16 VAL 68 HG13 -0.17 0.03 -0.11 -0.04 0.97 0.68 1plsA16 VAL 68 HG23 0.25 0.01 -0.33 -0.04 0.95 0.85 1plsA16 PHE 69 H 0.09 0.34 0.28 -0.55 8.34 8.49 1plsA16 PHE 69 HA 0.11 0.22 0.93 -0.75 4.62 5.13 1plsA16 PHE 69 HB2 0.06 0.10 0.06 -0.04 3.15 3.33 1plsA16 PHE 69 HB3 0.17 -0.06 -0.13 -0.04 3.06 3.00 1plsA16 PHE 69 HD2 0.16 -0.03 -0.30 -0.04 7.28 7.07 1plsA16 PHE 69 HE2 -0.85 -0.03 -0.08 -0.04 7.38 6.39 1plsA16 PHE 69 HZ -0.60 0.02 -0.08 -0.04 7.32 6.62 1plsA16 LYS 70 H 0.28 0.51 0.18 -0.55 8.42 8.84 1plsA16 LYS 70 HA -0.32 0.45 0.86 -0.75 4.32 4.56 1plsA16 LYS 70 HB2 -0.43 -0.08 -0.11 -0.04 1.87 1.21 1plsA16 LYS 70 HB3 -0.06 0.04 0.14 -0.04 1.79 1.86 1plsA16 LYS 70 HG2 -0.29 0.05 -0.34 -0.04 1.46 0.83 1plsA16 LYS 70 HG3 -1.49 -0.09 -0.13 -0.04 1.46 -0.28 1plsA16 LYS 70 HD2 0.02 0.02 -0.07 -0.04 1.69 1.62 1plsA16 LYS 70 HD3 0.19 -0.08 -0.03 -0.04 1.68 1.72 1plsA16 LYS 70 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 1plsA16 LYS 70 HE3 -0.03 0.00 -0.13 -0.04 2.99 2.79 1plsA16 ILE 71 H 0.25 0.40 0.20 -0.55 8.25 8.55 1plsA16 ILE 71 HA 0.05 0.22 0.68 -0.75 4.18 4.39 1plsA16 ILE 71 HB 0.32 -0.03 0.12 -0.04 1.89 2.26 1plsA16 ILE 71 HG12 -0.15 0.28 0.15 -0.04 1.49 1.74 1plsA16 ILE 71 HG13 -0.23 -0.18 -0.05 -0.04 1.21 0.71 1plsA16 ILE 71 HG23 0.03 -0.07 -0.06 -0.04 0.93 0.79 1plsA16 ILE 71 HD13 -0.36 -0.01 -0.09 -0.04 0.88 0.38 1plsA16 THR 72 H 0.03 0.20 0.18 -0.55 8.28 8.14 1plsA16 THR 72 HA 0.08 0.48 0.85 -0.75 4.39 5.04 1plsA16 THR 72 HB 0.01 -0.01 0.02 -0.04 4.32 4.31 1plsA16 THR 72 HG23 0.02 -0.02 -0.39 -0.04 1.22 0.79 1plsA16 THR 73 H 0.14 0.51 0.15 -0.55 8.28 8.53 1plsA16 THR 73 HA 0.03 -0.01 0.43 -0.75 4.39 4.09 1plsA16 THR 73 HB 0.09 0.04 0.21 -0.04 4.32 4.62 1plsA16 THR 73 HG23 0.09 0.02 0.23 -0.04 1.22 1.52 1plsA16 THR 74 H 0.01 0.08 -0.61 -0.55 8.28 7.22 1plsA16 THR 74 HA 0.00 0.22 0.22 -0.75 4.39 4.07 1plsA16 THR 74 HB 0.00 0.00 0.11 -0.04 4.32 4.40 1plsA16 THR 74 HG23 0.01 0.00 -0.42 -0.04 1.22 0.78 1plsA16 LYS 75 H 0.02 0.13 -1.15 -0.55 8.42 6.86 1plsA16 LYS 75 HA 0.02 -0.09 0.10 -0.75 4.32 3.59 1plsA16 LYS 75 HB2 0.01 -0.07 -0.36 -0.04 1.87 1.41 1plsA16 LYS 75 HB3 0.01 0.18 0.46 -0.04 1.79 2.40 1plsA16 LYS 75 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 1plsA16 LYS 75 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 1plsA16 LYS 75 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.56 1plsA16 LYS 75 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 1plsA16 LYS 75 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1plsA16 LYS 75 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1plsA16 GLN 76 H 0.03 -0.03 -0.30 -0.55 8.47 7.62 1plsA16 GLN 76 HA 0.02 0.22 0.90 -0.75 4.36 4.74 1plsA16 GLN 76 HB2 0.03 0.31 0.01 -0.04 2.15 2.46 1plsA16 GLN 76 HB3 0.03 -0.12 0.13 -0.04 2.02 2.01 1plsA16 GLN 76 HG2 0.01 0.05 0.05 -0.04 2.40 2.47 1plsA16 GLN 76 HG3 0.01 0.05 -0.13 -0.04 2.39 2.28 1plsA16 GLN 76 HE21 0.01 0.02 -0.02 -0.04 6.97 6.95 1plsA16 GLN 76 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.61 1plsA16 GLN 77 H 0.04 0.13 0.18 -0.55 8.47 8.27 1plsA16 GLN 77 HA -0.02 0.16 0.88 -0.75 4.36 4.62 1plsA16 GLN 77 HB2 -0.01 0.02 0.07 -0.04 2.15 2.20 1plsA16 GLN 77 HB3 0.05 -0.06 0.19 -0.04 2.02 2.15 1plsA16 GLN 77 HG2 -0.51 0.09 -0.15 -0.04 2.40 1.80 1plsA16 GLN 77 HG3 -0.17 -0.02 0.07 -0.04 2.39 2.23 1plsA16 GLN 77 HE21 0.11 -0.02 -0.01 -0.04 6.97 7.02 1plsA16 GLN 77 HE22 0.07 -0.02 0.03 -0.04 7.69 7.73 1plsA16 ASP 78 H -0.03 0.12 0.15 -0.55 8.40 8.09 1plsA16 ASP 78 HA -0.08 0.24 0.61 -0.75 4.63 4.64 1plsA16 ASP 78 HB2 0.14 -0.01 -0.00 -0.04 2.71 2.79 1plsA16 ASP 78 HB3 -0.42 -0.06 -0.00 -0.04 2.70 2.17 1plsA16 HIS 79 H -0.35 0.16 0.09 -0.55 8.41 7.76 1plsA16 HIS 79 HA -0.11 0.19 0.75 -0.75 4.63 4.70 1plsA16 HIS 79 HB2 -0.02 -0.08 0.13 -0.04 3.26 3.25 1plsA16 HIS 79 HB3 -0.15 -0.03 0.02 -0.04 3.20 3.00 1plsA16 HIS 79 HD2 0.02 -0.02 -0.25 -0.04 6.97 6.67 1plsA16 HIS 79 HE1 0.25 -0.03 -0.10 -0.04 7.75 7.82 1plsA16 PHE 80 H 0.15 0.25 0.08 -0.55 8.34 8.27 1plsA16 PHE 80 HA 0.02 0.47 0.93 -0.75 4.62 5.29 1plsA16 PHE 80 HB2 0.14 0.01 0.25 -0.04 3.15 3.50 1plsA16 PHE 80 HB3 0.65 -0.04 0.01 -0.04 3.06 3.64 1plsA16 PHE 80 HD2 0.05 0.02 -0.02 -0.04 7.28 7.29 1plsA16 PHE 80 HE2 0.05 0.02 -0.05 -0.04 7.38 7.36 1plsA16 PHE 80 HZ 0.09 0.06 -0.04 -0.04 7.32 7.38 1plsA16 PHE 81 H -0.23 0.44 0.31 -0.55 8.34 8.30 1plsA16 PHE 81 HA -0.38 0.25 1.04 -0.75 4.62 4.78 1plsA16 PHE 81 HB2 -0.43 0.21 0.02 -0.04 3.15 2.91 1plsA16 PHE 81 HB3 -0.57 -0.05 -0.09 -0.04 3.06 2.31 1plsA16 PHE 81 HD2 -0.73 -0.06 -0.07 -0.04 7.28 6.38 1plsA16 PHE 81 HE2 -0.55 -0.02 -0.12 -0.04 7.38 6.65 1plsA16 PHE 81 HZ -0.01 -0.01 -0.11 -0.04 7.32 7.14 1plsA16 GLN 82 H -0.20 0.53 0.20 -0.55 8.47 8.45 1plsA16 GLN 82 HA -0.21 0.22 0.94 -0.75 4.36 4.56 1plsA16 GLN 82 HB2 0.20 0.02 -0.13 -0.04 2.15 2.20 1plsA16 GLN 82 HB3 -0.02 -0.02 0.06 -0.04 2.02 2.00 1plsA16 GLN 82 HG2 -0.06 -0.05 -0.06 -0.04 2.40 2.19 1plsA16 GLN 82 HG3 -0.03 0.02 -0.10 -0.04 2.39 2.23 1plsA16 GLN 82 HE21 -0.09 0.01 -0.05 -0.04 6.97 6.81 1plsA16 GLN 82 HE22 -0.23 -0.03 -0.06 -0.04 7.69 7.32 1plsA16 ALA 83 H -0.30 0.56 0.22 -0.55 8.40 8.34 1plsA16 ALA 83 HA -0.62 0.17 0.63 -0.75 4.34 3.76 1plsA16 ALA 83 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 1plsA16 ALA 84 H -0.12 0.06 -0.18 -0.55 8.40 7.61 1plsA16 ALA 84 HA -0.12 0.04 0.28 -0.75 4.34 3.78 1plsA16 ALA 84 HB3 -0.20 0.01 -0.09 -0.04 1.41 1.09 1plsA16 PHE 85 H -0.09 0.02 -0.57 -0.55 8.34 7.14 1plsA16 PHE 85 HA -0.39 0.21 0.67 -0.75 4.62 4.36 1plsA16 PHE 85 HB2 -0.12 0.26 -0.23 -0.04 3.15 3.02 1plsA16 PHE 85 HB3 -0.10 -0.42 -0.05 -0.04 3.06 2.45 1plsA16 PHE 85 HD2 -0.11 -0.11 0.10 -0.04 7.28 7.11 1plsA16 PHE 85 HE2 -0.01 0.02 0.06 -0.04 7.38 7.40 1plsA16 PHE 85 HZ -0.01 0.02 0.05 -0.04 7.32 7.34 1plsA16 LEU 86 H 0.10 0.19 0.18 -0.55 8.37 8.29 1plsA16 LEU 86 HA -0.01 0.17 0.78 -0.75 4.35 4.55 1plsA16 LEU 86 HB2 -0.01 0.10 0.06 -0.04 1.64 1.75 1plsA16 LEU 86 HB3 -0.03 -0.01 0.18 -0.04 1.64 1.74 1plsA16 LEU 86 HG 0.11 -0.03 -0.09 -0.04 1.64 1.58 1plsA16 LEU 86 HD13 0.11 0.03 -0.01 -0.04 0.93 1.02 1plsA16 LEU 86 HD23 0.01 -0.05 -0.19 -0.04 0.89 0.62 1plsA16 GLU 87 H -0.05 0.10 0.15 -0.55 8.60 8.25 1plsA16 GLU 87 HA -0.00 0.15 0.47 -0.75 4.29 4.16 1plsA16 GLU 87 HB2 -0.13 0.00 0.16 -0.04 2.09 2.08 1plsA16 GLU 87 HB3 -0.18 0.05 0.02 -0.04 1.99 1.83 1plsA16 GLU 87 HG2 -0.08 0.06 -0.00 -0.04 2.34 2.27 1plsA16 GLU 87 HG3 -0.04 0.01 0.07 -0.04 2.34 2.34 1plsA16 GLU 88 H -0.08 0.03 -0.16 -0.55 8.60 7.85 1plsA16 GLU 88 HA 0.08 0.14 0.37 -0.75 4.29 4.13 1plsA16 GLU 88 HB2 -0.02 -0.00 0.05 -0.04 2.09 2.08 1plsA16 GLU 88 HB3 0.20 0.05 -0.08 -0.04 1.99 2.11 1plsA16 GLU 88 HG2 0.44 0.01 -0.07 -0.04 2.34 2.68 1plsA16 GLU 88 HG3 0.22 0.01 0.04 -0.04 2.34 2.57 1plsA16 ARG 89 H 0.15 0.03 -0.69 -0.55 8.46 7.40 1plsA16 ARG 89 HA 0.39 0.06 0.40 -0.75 4.34 4.43 1plsA16 ARG 89 HB2 0.22 0.03 0.29 -0.04 1.90 2.39 1plsA16 ARG 89 HB3 0.22 0.06 0.27 -0.04 1.80 2.31 1plsA16 ARG 89 HG2 0.40 -0.05 -0.30 -0.04 1.67 1.67 1plsA16 ARG 89 HG3 0.35 -0.02 -0.07 -0.04 1.67 1.89 1plsA16 ARG 89 HD2 0.30 0.05 0.11 -0.04 3.22 3.65 1plsA16 ARG 89 HD3 0.22 0.02 -0.19 -0.04 3.22 3.23 1plsA16 ASP 90 H 0.16 0.49 -0.05 -0.55 8.40 8.46 1plsA16 ASP 90 HA 0.13 0.01 0.35 -0.75 4.63 4.37 1plsA16 ASP 90 HB2 0.09 0.16 0.18 -0.04 2.71 3.10 1plsA16 ASP 90 HB3 0.05 0.04 -0.06 -0.04 2.70 2.70 1plsA16 ALA 91 H 0.10 0.37 -0.48 -0.55 8.40 7.85 1plsA16 ALA 91 HA -0.02 0.05 0.44 -0.75 4.34 4.05 1plsA16 ALA 91 HB3 -0.04 0.04 0.06 -0.04 1.41 1.42 1plsA16 TRP 92 H 0.32 0.45 -0.33 -0.55 7.97 7.87 1plsA16 TRP 92 HA 0.01 0.05 0.52 -0.75 4.62 4.44 1plsA16 TRP 92 HB2 0.29 0.24 0.23 -0.04 3.23 3.96 1plsA16 TRP 92 HB3 0.39 -0.06 -0.08 -0.04 3.23 3.44 1plsA16 TRP 92 HD1 0.07 0.05 -0.07 -0.04 7.22 7.23 1plsA16 TRP 92 HE1 -0.07 -0.04 -0.12 -0.04 10.20 9.94 1plsA16 TRP 92 HE3 -0.11 -0.03 -0.02 -0.04 7.59 7.39 1plsA16 TRP 92 HZ2 -0.27 -0.13 -0.07 -0.04 7.44 6.93 1plsA16 TRP 92 HZ3 -0.09 -0.02 -0.14 -0.04 7.13 6.83 1plsA16 TRP 92 HH2 -0.17 0.11 -0.38 -0.04 7.19 6.71 1plsA16 VAL 93 H 0.20 0.53 -0.12 -0.55 8.24 8.30 1plsA16 VAL 93 HA -0.50 0.08 0.55 -0.75 4.13 3.51 1plsA16 VAL 93 HB 0.07 0.04 -0.00 -0.04 2.12 2.18 1plsA16 VAL 93 HG13 -0.01 0.05 -0.11 -0.04 0.97 0.86 1plsA16 VAL 93 HG23 -0.71 -0.01 -0.07 -0.04 0.95 0.12 1plsA16 ARG 94 H -0.03 0.48 -0.16 -0.55 8.46 8.21 1plsA16 ARG 94 HA -0.09 0.08 0.47 -0.75 4.34 4.05 1plsA16 ARG 94 HB2 -0.05 -0.01 0.05 -0.04 1.90 1.84 1plsA16 ARG 94 HB3 -0.03 0.06 0.10 -0.04 1.80 1.89 1plsA16 ARG 94 HG2 -0.05 0.03 0.22 -0.04 1.67 1.83 1plsA16 ARG 94 HG3 -0.08 0.04 -0.31 -0.04 1.67 1.27 1plsA16 ARG 94 HD2 -0.03 -0.02 -0.11 -0.04 3.22 3.02 1plsA16 ARG 94 HD3 -0.06 -0.01 -0.03 -0.04 3.22 3.08 1plsA16 ASP 95 H -0.11 0.23 -0.49 -0.55 8.40 7.48 1plsA16 ASP 95 HA -0.13 0.12 0.53 -0.75 4.63 4.39 1plsA16 ASP 95 HB2 -0.28 0.42 0.20 -0.04 2.71 3.01 1plsA16 ASP 95 HB3 -0.33 -0.03 -0.08 -0.04 2.70 2.22 1plsA16 ILE 96 H -0.11 0.37 -0.21 -0.55 8.25 7.75 1plsA16 ILE 96 HA -0.07 0.08 0.40 -0.75 4.18 3.83 1plsA16 ILE 96 HB -0.19 0.05 0.11 -0.04 1.89 1.82 1plsA16 ILE 96 HG12 0.14 -0.07 -0.02 -0.04 1.49 1.50 1plsA16 ILE 96 HG13 0.21 0.19 0.10 -0.04 1.21 1.66 1plsA16 ILE 96 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.67 1plsA16 ILE 96 HD13 0.27 -0.03 -0.07 -0.04 0.88 1.01 1plsA16 ASN 97 H -0.17 0.39 -0.34 -0.55 8.53 7.86 1plsA16 ASN 97 HA -0.11 0.07 0.38 -0.75 4.76 4.35 1plsA16 ASN 97 HB2 -0.20 -0.01 0.02 -0.04 2.88 2.65 1plsA16 ASN 97 HB3 -0.12 0.05 0.02 -0.04 2.79 2.69 1plsA16 ASN 97 HD21 -0.06 0.00 -0.10 -0.04 7.03 6.83 1plsA16 ASN 97 HD22 -0.08 0.01 -0.13 -0.04 7.74 7.50 1plsA16 LYS 98 H -0.10 0.25 -0.51 -0.55 8.42 7.51 1plsA16 LYS 98 HA -0.07 0.04 0.38 -0.75 4.32 3.91 1plsA16 LYS 98 HB2 -0.08 0.05 0.17 -0.04 1.87 1.97 1plsA16 LYS 98 HB3 -0.09 0.01 0.20 -0.04 1.79 1.87 1plsA16 LYS 98 HG2 -0.07 -0.04 0.01 -0.04 1.46 1.32 1plsA16 LYS 98 HG3 -0.07 -0.04 -0.02 -0.04 1.46 1.30 1plsA16 LYS 98 HD2 -0.08 0.04 -0.17 -0.04 1.69 1.43 1plsA16 LYS 98 HD3 -0.07 -0.03 -0.28 -0.04 1.68 1.26 1plsA16 LYS 98 HE2 -0.06 -0.01 -0.05 -0.04 2.99 2.83 1plsA16 LYS 98 HE3 -0.07 -0.01 -0.05 -0.04 2.99 2.82 1plsA16 ALA 99 H -0.09 0.42 -0.37 -0.55 8.40 7.81 1plsA16 ALA 99 HA -0.07 0.06 0.47 -0.75 4.34 4.05 1plsA16 ALA 99 HB3 -0.07 0.03 0.03 -0.04 1.41 1.36 1plsA16 ILE 100 H -0.07 0.41 -0.26 -0.55 8.25 7.79 1plsA16 ILE 100 HA -0.05 0.18 0.26 -0.75 4.18 3.82 1plsA16 ILE 100 HB -0.06 0.10 0.02 -0.04 1.89 1.90 1plsA16 ILE 100 HG12 -0.04 0.07 0.09 -0.04 1.49 1.56 1plsA16 ILE 100 HG13 -0.05 -0.04 -0.02 -0.04 1.21 1.06 1plsA16 ILE 100 HG23 -0.04 -0.03 -0.19 -0.04 0.93 0.64 1plsA16 ILE 100 HD13 -0.05 -0.04 -0.08 -0.04 0.88 0.67 1plsA16 LYS 101 H -0.06 0.27 -0.76 -0.55 8.42 7.31 1plsA16 LYS 101 HA -0.05 0.05 0.61 -0.75 4.32 4.18 1plsA16 LYS 101 HB2 -0.06 0.22 0.15 -0.04 1.87 2.13 1plsA16 LYS 101 HB3 -0.05 -0.06 0.02 -0.04 1.79 1.65 1plsA16 LYS 101 HG2 -0.05 -0.02 -0.11 -0.04 1.46 1.24 1plsA16 LYS 101 HG3 -0.05 -0.06 -0.07 -0.04 1.46 1.23 1plsA16 LYS 101 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 1plsA16 LYS 101 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.62 1plsA16 LYS 101 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1plsA16 LYS 101 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 1plsA16 CYS 102 H -0.06 0.29 -0.40 -0.55 8.50 7.79 1plsA16 CYS 102 HA -0.06 0.10 0.73 -0.75 4.58 4.59 1plsA16 CYS 102 HB2 -0.06 0.10 0.27 -0.04 2.97 3.24 1plsA16 CYS 102 HB3 -0.07 -0.04 0.04 -0.04 2.97 2.86 1plsA16 ILE 103 H -0.05 0.52 0.11 -0.55 8.25 8.28 1plsA16 ILE 103 HA -0.06 0.07 0.51 -0.75 4.18 3.96 1plsA16 ILE 103 HB -0.04 0.24 0.33 -0.04 1.89 2.37 1plsA16 ILE 103 HG12 -0.05 -0.04 0.19 -0.04 1.49 1.55 1plsA16 ILE 103 HG13 -0.03 -0.01 0.19 -0.04 1.21 1.31 1plsA16 ILE 103 HG23 -0.03 -0.07 -0.11 -0.04 0.93 0.67 1plsA16 ILE 103 HD13 -0.04 -0.04 0.12 -0.04 0.88 0.88 1plsA16 GLU 104 H -0.05 0.22 -0.45 -0.55 8.60 7.78 1plsA16 GLU 104 HA -0.04 0.04 0.40 -0.75 4.29 3.93 1plsA16 GLU 104 HB2 -0.04 0.10 0.03 -0.04 2.09 2.14 1plsA16 GLU 104 HB3 -0.04 -0.04 0.06 -0.04 1.99 1.94 1plsA16 GLU 104 HG2 -0.03 -0.03 0.12 -0.04 2.34 2.36 1plsA16 GLU 104 HG3 -0.04 0.30 0.20 -0.04 2.34 2.76 1plsA16 GLY 105 H -0.05 0.28 -0.86 -0.55 8.43 7.25 1plsA16 GLY 105 HA2 -0.05 0.11 0.83 -0.51 4.01 4.39 1plsA16 GLY 105 HA3 -0.05 0.00 0.29 -0.51 4.01 3.74 1plsA16 LEU 106 H -0.06 0.31 -0.39 -0.55 8.37 7.69 1plsA16 LEU 106 HA -0.04 0.16 0.84 -0.75 4.35 4.56 1plsA16 LEU 106 HB2 -0.07 0.02 0.23 -0.04 1.64 1.78 1plsA16 LEU 106 HB3 -0.07 -0.04 0.23 -0.04 1.64 1.72 1plsA16 LEU 106 HG -0.09 0.01 -0.08 -0.04 1.64 1.44 1plsA16 LEU 106 HD13 -0.15 -0.03 -0.02 -0.04 0.93 0.69 1plsA16 LEU 106 HD23 -0.13 -0.01 0.02 -0.04 0.89 0.73 1plsA16 GLU 107 H -0.09 0.21 -0.40 -0.55 8.60 7.77 1plsA16 GLU 107 HA -0.15 0.07 0.42 -0.75 4.29 3.87 1plsA16 GLU 107 HB2 -0.48 -0.03 0.11 -0.04 2.09 1.65 1plsA16 GLU 107 HB3 -0.70 -0.05 -0.02 -0.04 1.99 1.18 1plsA16 GLU 107 HG2 -0.16 -0.03 0.01 -0.04 2.34 2.12 1plsA16 GLU 107 HG3 -0.13 0.08 -0.08 -0.04 2.34 2.17 1plsA16 HIS 108 H 0.02 0.17 0.03 -0.55 8.41 8.09 1plsA16 HIS 108 HA 0.04 0.16 0.56 -0.75 4.63 4.64 1plsA16 HIS 108 HB2 0.06 -0.12 0.08 -0.04 3.26 3.24 1plsA16 HIS 108 HB3 0.04 0.10 -0.01 -0.04 3.20 3.29 1plsA16 HIS 108 HD2 0.05 0.02 -0.08 -0.04 6.97 6.91 1plsA16 HIS 108 HE1 0.04 0.01 -0.02 -0.04 7.75 7.74 1plsA16 HIS 109 H 0.05 0.06 0.09 -0.55 8.41 8.07 1plsA16 HIS 109 HA 0.09 -0.06 0.40 -0.75 4.63 4.31 1plsA16 HIS 109 HB2 0.12 0.25 -0.30 -0.04 3.26 3.30 1plsA16 HIS 109 HB3 0.08 -0.09 0.05 -0.04 3.20 3.19 1plsA16 HIS 109 HD2 -0.34 0.01 -0.13 -0.04 6.97 6.46 1plsA16 HIS 109 HE1 -0.05 -0.00 0.02 -0.04 7.75 7.68 1plsA16 HIS 110 H 0.23 -0.05 0.17 -0.55 8.41 8.22 1plsA16 HIS 110 HA 0.06 0.29 0.88 -0.75 4.63 5.10 1plsA16 HIS 110 HB2 -0.02 -0.13 0.08 -0.04 3.26 3.15 1plsA16 HIS 110 HB3 -0.03 0.14 -0.00 -0.04 3.20 3.27 1plsA16 HIS 110 HD2 0.00 -0.07 -0.33 -0.04 6.97 6.52 1plsA16 HIS 110 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1plsA16 HIS 111 H 0.16 -0.18 0.11 -0.55 8.41 7.95 1plsA16 HIS 111 HA 0.08 -0.08 0.37 -0.75 4.63 4.25 1plsA16 HIS 111 HB2 0.04 0.06 -0.54 -0.04 3.26 2.78 1plsA16 HIS 111 HB3 0.05 0.12 0.01 -0.04 3.20 3.34 1plsA16 HIS 111 HD2 0.13 -0.24 0.08 -0.04 6.97 6.90 1plsA16 HIS 111 HE1 0.00 0.02 0.01 -0.04 7.75 7.73 1plsA16 HIS 112 H 0.18 -0.01 0.14 -0.55 8.41 8.18 1plsA16 HIS 112 HA 0.12 0.28 0.84 -0.75 4.63 5.12 1plsA16 HIS 112 HB2 0.03 -0.06 0.11 -0.04 3.26 3.30 1plsA16 HIS 112 HB3 0.06 -0.01 -0.04 -0.04 3.20 3.17 1plsA16 HIS 112 HD2 0.05 0.03 0.04 -0.04 6.97 7.05 1plsA16 HIS 112 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 1plsA16 HIS 113 H 0.41 -0.03 0.07 -0.55 8.41 8.31 1plsA16 HIS 113 HA 0.13 0.01 0.20 -0.75 4.63 4.22 1plsA16 HIS 113 HB2 0.07 -0.03 -0.18 -0.04 3.26 3.09 1plsA16 HIS 113 HB3 0.07 0.21 -0.11 -0.04 3.20 3.33 1plsA16 HIS 113 HD2 -0.02 -0.03 0.02 -0.04 6.97 6.89 1plsA16 HIS 113 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.70