============================================================================= 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 7.274 8.195 8.550 -99.200 -91.000 PHE 18 1.000 18.805 -0.954 -14.101 -99.200 -91.000 TRP 21 1.040 14.017 -1.203 -1.693 -99.200 -91.000 TRP6 21 1.020 12.524 -1.538 0.150 -99.200 -91.000 TRP 25 1.040 2.314 10.946 2.796 -99.200 -91.000 TRP6 25 1.020 2.827 10.978 5.138 -99.200 -91.000 PHE 35 1.000 2.840 3.967 -4.253 -99.200 -91.000 TYR 36 0.840 -0.039 11.123 -3.576 -99.200 -91.000 PHE 62 1.000 14.930 -5.226 -3.724 -99.200 -91.000 PHE 67 1.000 9.655 -6.698 11.057 -99.200 -91.000 PHE 69 1.000 3.939 -3.921 1.512 -99.200 -91.000 HIS 79 0.900 3.444 -1.929 -6.319 -99.200 -91.000 PHE 80 1.000 9.312 -6.359 -4.532 -99.200 -91.000 PHE 81 1.000 5.407 -0.593 3.220 -99.200 -91.000 PHE 85 1.000 8.297 2.307 14.074 -99.200 -91.000 TRP 92 1.040 1.852 1.715 6.763 -99.200 -91.000 TRP6 92 1.020 0.936 2.834 4.852 -99.200 -91.000 HIS 108 0.900 -17.237 -0.214 -6.737 -99.200 -91.000 HIS 109 0.900 -22.482 -1.854 -9.639 -99.200 -91.000 HIS 110 0.900 -26.716 2.108 -2.656 -99.200 -91.000 HIS 111 0.900 -22.763 5.887 -8.852 -99.200 -91.000 HIS 112 0.900 -30.718 8.688 -5.998 -99.200 -91.000 HIS 113 0.900 -27.783 13.527 -1.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA11 MET 1 HA 0.10 0.00 0.21 -0.75 4.52 4.09 1plsA11 MET 1 HB2 0.10 -0.06 0.08 -0.04 2.15 2.24 1plsA11 MET 1 HB3 0.05 -0.15 0.12 -0.04 2.03 2.00 1plsA11 MET 1 HG2 0.02 0.14 -0.03 -0.04 2.63 2.72 1plsA11 MET 1 HG3 0.06 -0.03 0.06 -0.04 2.56 2.60 1plsA11 MET 1 HE3 -0.08 0.05 -0.02 -0.04 2.10 2.01 1plsA11 GLU 2 H 0.02 -0.01 0.10 -0.55 8.60 8.16 1plsA11 GLU 2 HA -0.01 -0.02 0.43 -0.75 4.29 3.93 1plsA11 GLU 2 HB2 0.01 -0.05 0.20 -0.04 2.09 2.21 1plsA11 GLU 2 HB3 -0.00 -0.05 0.02 -0.04 1.99 1.92 1plsA11 GLU 2 HG2 -0.02 -0.00 0.07 -0.04 2.34 2.35 1plsA11 GLU 2 HG3 -0.01 -0.03 0.09 -0.04 2.34 2.35 1plsA11 PRO 3 HA 0.01 0.01 0.37 -0.51 4.44 4.32 1plsA11 PRO 3 HB2 0.02 -0.07 0.06 -0.04 2.28 2.25 1plsA11 PRO 3 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 1plsA11 PRO 3 HG2 0.03 0.10 -0.11 -0.04 2.03 2.00 1plsA11 PRO 3 HG3 0.01 -0.04 0.02 -0.04 2.03 1.98 1plsA11 PRO 3 HD2 0.02 0.13 -0.02 -0.04 3.68 3.78 1plsA11 PRO 3 HD3 0.01 0.01 0.13 -0.04 3.65 3.76 1plsA11 LYS 4 H 0.02 -0.04 0.08 -0.55 8.42 7.92 1plsA11 LYS 4 HA 0.03 -0.16 0.39 -0.75 4.32 3.83 1plsA11 LYS 4 HB2 0.05 0.09 -0.41 -0.04 1.87 1.56 1plsA11 LYS 4 HB3 0.07 -0.00 0.05 -0.04 1.79 1.87 1plsA11 LYS 4 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 1plsA11 LYS 4 HG3 0.02 -0.06 0.01 -0.04 1.46 1.39 1plsA11 LYS 4 HD2 0.04 0.06 -0.07 -0.04 1.69 1.68 1plsA11 LYS 4 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.61 1plsA11 LYS 4 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 1plsA11 LYS 4 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1plsA11 ARG 5 H 0.03 -0.10 0.01 -0.55 8.46 7.85 1plsA11 ARG 5 HA 0.02 -0.18 0.26 -0.75 4.34 3.69 1plsA11 ARG 5 HB2 0.07 0.43 -0.01 -0.04 1.90 2.35 1plsA11 ARG 5 HB3 0.05 -0.17 -0.26 -0.04 1.80 1.38 1plsA11 ARG 5 HG2 0.13 0.00 -0.14 -0.04 1.67 1.62 1plsA11 ARG 5 HG3 0.08 -0.13 -0.19 -0.04 1.67 1.39 1plsA11 ARG 5 HD2 0.09 -0.14 -0.51 -0.04 3.22 2.62 1plsA11 ARG 5 HD3 0.18 0.10 -0.20 -0.04 3.22 3.26 1plsA11 ILE 6 H -0.03 0.13 0.00 -0.55 8.25 7.80 1plsA11 ILE 6 HA -0.05 0.26 0.75 -0.75 4.18 4.39 1plsA11 ILE 6 HB -0.10 0.28 0.31 -0.04 1.89 2.34 1plsA11 ILE 6 HG12 -0.04 0.09 -0.00 -0.04 1.49 1.49 1plsA11 ILE 6 HG13 -0.03 -0.28 0.03 -0.04 1.21 0.89 1plsA11 ILE 6 HG23 -0.12 0.00 -0.10 -0.04 0.93 0.66 1plsA11 ILE 6 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.72 1plsA11 ARG 7 H -0.22 0.30 0.18 -0.55 8.46 8.17 1plsA11 ARG 7 HA -0.30 0.25 0.90 -0.75 4.34 4.43 1plsA11 ARG 7 HB2 -0.54 -0.04 0.14 -0.04 1.90 1.42 1plsA11 ARG 7 HB3 -1.43 -0.08 0.08 -0.04 1.80 0.33 1plsA11 ARG 7 HG2 -0.33 0.13 -0.05 -0.04 1.67 1.37 1plsA11 ARG 7 HG3 -0.47 -0.02 -0.03 -0.04 1.67 1.12 1plsA11 ARG 7 HD2 -0.55 -0.06 -0.11 -0.04 3.22 2.45 1plsA11 ARG 7 HD3 -1.21 -0.06 -0.15 -0.04 3.22 1.76 1plsA11 GLU 8 H -0.12 0.36 0.10 -0.55 8.60 8.40 1plsA11 GLU 8 HA 0.02 0.28 1.22 -0.75 4.29 5.06 1plsA11 GLU 8 HB2 0.14 -0.02 0.01 -0.04 2.09 2.18 1plsA11 GLU 8 HB3 0.11 -0.07 -0.03 -0.04 1.99 1.97 1plsA11 GLU 8 HG2 0.09 -0.10 0.23 -0.04 2.34 2.52 1plsA11 GLU 8 HG3 0.36 -0.07 0.02 -0.04 2.34 2.61 1plsA11 GLY 9 H -0.30 0.52 0.30 -0.55 8.43 8.40 1plsA11 GLY 9 HA2 -0.39 0.14 0.56 -0.51 4.01 3.80 1plsA11 GLY 9 HA3 0.02 -0.06 0.33 -0.51 4.01 3.79 1plsA11 TYR 10 H -0.64 0.13 0.07 -0.55 8.29 7.30 1plsA11 TYR 10 HA -0.11 0.34 1.09 -0.75 4.56 5.12 1plsA11 TYR 10 HB2 0.15 0.03 0.00 -0.04 3.06 3.20 1plsA11 TYR 10 HB3 0.62 -0.00 -0.12 -0.04 2.98 3.43 1plsA11 TYR 10 HD2 0.20 -0.00 -0.02 -0.04 7.15 7.29 1plsA11 TYR 10 HE2 0.10 0.01 0.03 -0.04 6.85 6.95 1plsA11 LEU 11 H -0.35 0.27 0.12 -0.55 8.37 7.87 1plsA11 LEU 11 HA -0.50 0.24 1.09 -0.75 4.35 4.42 1plsA11 LEU 11 HB2 -0.56 -0.03 -0.07 -0.04 1.64 0.93 1plsA11 LEU 11 HB3 -1.56 0.15 -0.07 -0.04 1.64 0.12 1plsA11 LEU 11 HG -1.44 -0.05 -0.17 -0.04 1.64 -0.05 1plsA11 LEU 11 HD13 -0.74 -0.03 -0.23 -0.04 0.93 -0.11 1plsA11 LEU 11 HD23 -1.49 -0.01 -0.17 -0.04 0.89 -0.82 1plsA11 VAL 12 H -0.31 0.36 0.29 -0.55 8.24 8.03 1plsA11 VAL 12 HA -0.16 0.12 0.58 -0.75 4.13 3.92 1plsA11 VAL 12 HB 0.01 -0.05 -0.18 -0.04 2.12 1.86 1plsA11 VAL 12 HG13 0.15 -0.02 0.07 -0.04 0.97 1.12 1plsA11 VAL 12 HG23 -0.06 0.08 -0.43 -0.04 0.95 0.50 1plsA11 LYS 13 H -0.31 0.41 0.23 -0.55 8.42 8.19 1plsA11 LYS 13 HA -0.51 0.22 1.01 -0.75 4.32 4.28 1plsA11 LYS 13 HB2 -0.39 0.04 0.01 -0.04 1.87 1.48 1plsA11 LYS 13 HB3 -0.39 0.01 -0.07 -0.04 1.79 1.30 1plsA11 LYS 13 HG2 -0.20 0.00 -0.16 -0.04 1.46 1.06 1plsA11 LYS 13 HG3 -0.53 0.03 -0.21 -0.04 1.46 0.71 1plsA11 LYS 13 HD2 -1.51 -0.03 -0.14 -0.04 1.69 -0.03 1plsA11 LYS 13 HD3 -0.55 0.05 -0.09 -0.04 1.68 1.05 1plsA11 LYS 13 HE2 -0.11 -0.04 -0.24 -0.04 2.99 2.55 1plsA11 LYS 13 HE3 -0.18 -0.03 -0.15 -0.04 2.99 2.59 1plsA11 LYS 14 H -0.38 0.24 0.25 -0.55 8.42 7.98 1plsA11 LYS 14 HA -0.51 0.25 1.04 -0.75 4.32 4.34 1plsA11 LYS 14 HB2 -1.14 0.03 0.06 -0.04 1.87 0.78 1plsA11 LYS 14 HB3 0.16 -0.15 0.27 -0.04 1.79 2.02 1plsA11 LYS 14 HG2 0.19 0.21 0.24 -0.04 1.46 2.05 1plsA11 LYS 14 HG3 0.90 -0.08 0.02 -0.04 1.46 2.26 1plsA11 LYS 14 HD2 0.34 -0.08 -0.12 -0.04 1.69 1.79 1plsA11 LYS 14 HD3 0.13 0.09 -0.52 -0.04 1.68 1.34 1plsA11 LYS 14 HE2 0.11 -0.05 -0.01 -0.04 2.99 3.00 1plsA11 LYS 14 HE3 0.24 -0.02 -0.02 -0.04 2.99 3.15 1plsA11 GLY 15 H -0.05 0.22 0.06 -0.55 8.43 8.11 1plsA11 GLY 15 HA2 0.04 0.05 0.27 -0.51 4.01 3.86 1plsA11 GLY 15 HA3 0.02 0.04 0.53 -0.51 4.01 4.09 1plsA11 SER 16 H 0.03 0.15 0.07 -0.55 8.46 8.17 1plsA11 SER 16 HA 0.04 0.02 0.40 -0.75 4.49 4.19 1plsA11 SER 16 HB2 0.04 -0.04 0.16 -0.04 3.95 4.07 1plsA11 SER 16 HB3 0.03 0.02 0.04 -0.04 3.93 3.98 1plsA11 VAL 17 H 0.06 0.13 0.35 -0.55 8.24 8.23 1plsA11 VAL 17 HA 0.03 0.16 0.86 -0.75 4.13 4.42 1plsA11 VAL 17 HB 0.14 -0.13 0.21 -0.04 2.12 2.29 1plsA11 VAL 17 HG13 0.06 -0.00 -0.17 -0.04 0.97 0.82 1plsA11 VAL 17 HG23 0.12 0.03 0.02 -0.04 0.95 1.08 1plsA11 PHE 18 H 0.27 0.02 0.11 -0.55 8.34 8.18 1plsA11 PHE 18 HA 0.02 0.01 0.31 -0.75 4.62 4.19 1plsA11 PHE 18 HB2 0.02 -0.04 0.10 -0.04 3.15 3.19 1plsA11 PHE 18 HB3 0.02 0.09 -0.04 -0.04 3.06 3.09 1plsA11 PHE 18 HD2 0.00 -0.02 0.08 -0.04 7.28 7.29 1plsA11 PHE 18 HE2 -0.01 0.00 0.02 -0.04 7.38 7.36 1plsA11 PHE 18 HZ -0.01 -0.00 0.01 -0.04 7.32 7.29 1plsA11 ASN 19 H 0.19 0.02 0.13 -0.55 8.53 8.32 1plsA11 ASN 19 HA 0.15 0.04 0.39 -0.75 4.76 4.59 1plsA11 ASN 19 HB2 0.09 -0.07 0.18 -0.04 2.88 3.05 1plsA11 ASN 19 HB3 0.09 0.02 0.02 -0.04 2.79 2.88 1plsA11 ASN 19 HD21 -1.19 0.00 -0.02 -0.04 7.03 5.78 1plsA11 ASN 19 HD22 -0.61 -0.01 -0.01 -0.04 7.74 7.07 1plsA11 THR 20 H 0.22 0.12 0.34 -0.55 8.28 8.41 1plsA11 THR 20 HA 0.27 0.14 0.84 -0.75 4.39 4.88 1plsA11 THR 20 HB 0.12 -0.10 0.04 -0.04 4.32 4.34 1plsA11 THR 20 HG23 0.14 0.01 -0.16 -0.04 1.22 1.17 1plsA11 TRP 21 H 0.24 0.16 0.05 -0.55 7.97 7.88 1plsA11 TRP 21 HA -0.00 0.29 0.71 -0.75 4.62 4.86 1plsA11 TRP 21 HB2 -0.03 -0.08 -0.11 -0.04 3.23 2.97 1plsA11 TRP 21 HB3 -0.07 -0.02 -0.05 -0.04 3.23 3.05 1plsA11 TRP 21 HD1 0.08 -0.07 -0.46 -0.04 7.22 6.72 1plsA11 TRP 21 HE1 -1.07 -0.08 -0.08 -0.04 10.20 8.93 1plsA11 TRP 21 HE3 -0.13 -0.06 -0.22 -0.04 7.59 7.14 1plsA11 TRP 21 HZ2 -0.11 -0.10 -0.18 -0.04 7.44 7.01 1plsA11 TRP 21 HZ3 -0.17 -0.08 -0.33 -0.04 7.13 6.52 1plsA11 TRP 21 HH2 0.04 0.18 -0.36 -0.04 7.19 7.02 1plsA11 LYS 22 H -0.10 0.44 0.17 -0.55 8.42 8.38 1plsA11 LYS 22 HA 0.07 0.17 0.90 -0.75 4.32 4.71 1plsA11 LYS 22 HB2 0.00 0.01 0.05 -0.04 1.87 1.89 1plsA11 LYS 22 HB3 0.03 0.04 0.08 -0.04 1.79 1.90 1plsA11 LYS 22 HG2 0.07 -0.24 -0.78 -0.04 1.46 0.47 1plsA11 LYS 22 HG3 0.05 -0.02 -0.09 -0.04 1.46 1.35 1plsA11 LYS 22 HD2 0.05 0.02 0.07 -0.04 1.69 1.79 1plsA11 LYS 22 HD3 0.08 0.10 -0.01 -0.04 1.68 1.81 1plsA11 LYS 22 HE2 0.06 -0.04 -0.03 -0.04 2.99 2.93 1plsA11 LYS 22 HE3 0.04 -0.00 -0.00 -0.04 2.99 2.99 1plsA11 PRO 23 HA -0.03 -0.04 0.25 -0.51 4.44 4.11 1plsA11 PRO 23 HB2 0.06 0.02 -0.05 -0.04 2.28 2.28 1plsA11 PRO 23 HB3 0.07 0.05 0.01 -0.04 2.02 2.10 1plsA11 PRO 23 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 1plsA11 PRO 23 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 1plsA11 PRO 23 HD2 0.04 0.10 0.22 -0.04 3.68 4.00 1plsA11 PRO 23 HD3 0.06 0.19 0.20 -0.04 3.65 4.06 1plsA11 MET 24 H -0.01 0.20 -0.18 -0.55 8.47 7.94 1plsA11 MET 24 HA 0.13 0.10 0.68 -0.75 4.52 4.67 1plsA11 MET 24 HB2 0.08 0.09 0.24 -0.04 2.15 2.52 1plsA11 MET 24 HB3 -0.04 0.03 -0.21 -0.04 2.03 1.77 1plsA11 MET 24 HG2 -0.23 -0.17 -0.04 -0.04 2.63 2.15 1plsA11 MET 24 HG3 -0.11 0.05 -0.17 -0.04 2.56 2.30 1plsA11 MET 24 HE3 -0.69 -0.06 -0.13 -0.04 2.10 1.18 1plsA11 TRP 25 H 0.35 0.26 0.20 -0.55 7.97 8.24 1plsA11 TRP 25 HA 0.15 0.18 0.92 -0.75 4.62 5.12 1plsA11 TRP 25 HB2 0.12 -0.07 -0.52 -0.04 3.23 2.72 1plsA11 TRP 25 HB3 0.20 -0.06 -0.59 -0.04 3.23 2.74 1plsA11 TRP 25 HD1 0.18 -0.05 -0.31 -0.04 7.22 6.99 1plsA11 TRP 25 HE1 0.10 0.07 -0.03 -0.04 10.20 10.29 1plsA11 TRP 25 HE3 0.21 -0.05 -0.18 -0.04 7.59 7.53 1plsA11 TRP 25 HZ2 0.13 0.07 -0.11 -0.04 7.44 7.49 1plsA11 TRP 25 HZ3 0.33 -0.07 -0.21 -0.04 7.13 7.15 1plsA11 TRP 25 HH2 0.20 0.01 -0.08 -0.04 7.19 7.28 1plsA11 VAL 26 H -0.86 0.53 0.25 -0.55 8.24 7.60 1plsA11 VAL 26 HA 0.27 -0.03 0.85 -0.75 4.13 4.47 1plsA11 VAL 26 HB -0.01 0.14 -0.17 -0.04 2.12 2.05 1plsA11 VAL 26 HG13 -0.63 0.01 -0.13 -0.04 0.97 0.18 1plsA11 VAL 26 HG23 0.22 -0.02 -0.24 -0.04 0.95 0.86 1plsA11 VAL 27 H 0.26 0.38 0.10 -0.55 8.24 8.43 1plsA11 VAL 27 HA 0.14 0.23 0.96 -0.75 4.13 4.71 1plsA11 VAL 27 HB 0.16 -0.03 -0.08 -0.04 2.12 2.13 1plsA11 VAL 27 HG13 0.29 0.07 -0.15 -0.04 0.97 1.13 1plsA11 VAL 27 HG23 0.37 -0.06 0.22 -0.04 0.95 1.43 1plsA11 LEU 28 H 0.03 0.65 0.13 -0.55 8.37 8.63 1plsA11 LEU 28 HA 0.08 -0.02 0.84 -0.75 4.35 4.49 1plsA11 LEU 28 HB2 0.01 0.10 0.03 -0.04 1.64 1.74 1plsA11 LEU 28 HB3 0.20 -0.03 0.08 -0.04 1.64 1.85 1plsA11 LEU 28 HG -0.28 -0.06 0.40 -0.04 1.64 1.66 1plsA11 LEU 28 HD13 -0.17 -0.00 -0.21 -0.04 0.93 0.51 1plsA11 LEU 28 HD23 -0.99 0.07 0.11 -0.04 0.89 0.04 1plsA11 LEU 29 H 0.02 0.29 0.45 -0.55 8.37 8.58 1plsA11 LEU 29 HA -0.01 -0.06 0.79 -0.75 4.35 4.32 1plsA11 LEU 29 HB2 0.01 0.03 -0.02 -0.04 1.64 1.62 1plsA11 LEU 29 HB3 0.01 -0.07 0.13 -0.04 1.64 1.67 1plsA11 LEU 29 HG 0.05 -0.04 -0.22 -0.04 1.64 1.38 1plsA11 LEU 29 HD13 0.04 0.04 -0.05 -0.04 0.93 0.93 1plsA11 LEU 29 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.88 1plsA11 GLU 30 H -0.01 0.14 0.17 -0.55 8.60 8.36 1plsA11 GLU 30 HA -0.02 0.15 0.51 -0.75 4.29 4.19 1plsA11 GLU 30 HB2 -0.02 -0.03 0.14 -0.04 2.09 2.15 1plsA11 GLU 30 HB3 -0.01 0.04 -0.02 -0.04 1.99 1.96 1plsA11 GLU 30 HG2 -0.02 0.01 0.10 -0.04 2.34 2.38 1plsA11 GLU 30 HG3 -0.02 0.01 0.03 -0.04 2.34 2.31 1plsA11 ASP 31 H 0.01 -0.04 -0.27 -0.55 8.40 7.55 1plsA11 ASP 31 HA 0.03 0.26 0.77 -0.75 4.63 4.95 1plsA11 ASP 31 HB2 0.04 0.02 0.14 -0.04 2.71 2.87 1plsA11 ASP 31 HB3 0.03 0.00 0.01 -0.04 2.70 2.70 1plsA11 GLY 32 H 0.00 0.37 -0.46 -0.55 8.43 7.80 1plsA11 GLY 32 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.77 1plsA11 GLY 32 HA3 -0.01 0.10 0.69 -0.51 4.01 4.28 1plsA11 ILE 33 H -0.05 0.35 0.25 -0.55 8.25 8.25 1plsA11 ILE 33 HA 0.00 0.02 1.06 -0.75 4.18 4.52 1plsA11 ILE 33 HB -0.04 -0.07 0.18 -0.04 1.89 1.92 1plsA11 ILE 33 HG12 0.08 -0.05 0.01 -0.04 1.49 1.48 1plsA11 ILE 33 HG13 0.02 0.35 -0.31 -0.04 1.21 1.22 1plsA11 ILE 33 HG23 0.09 0.00 -0.12 -0.04 0.93 0.86 1plsA11 ILE 33 HD13 0.01 0.05 -0.17 -0.04 0.88 0.74 1plsA11 GLU 34 H -0.01 0.57 0.24 -0.55 8.60 8.85 1plsA11 GLU 34 HA -0.53 0.21 0.92 -0.75 4.29 4.14 1plsA11 GLU 34 HB2 -0.30 -0.00 0.01 -0.04 2.09 1.76 1plsA11 GLU 34 HB3 -0.14 0.02 -0.11 -0.04 1.99 1.72 1plsA11 GLU 34 HG2 0.06 -0.00 0.13 -0.04 2.34 2.48 1plsA11 GLU 34 HG3 0.27 0.01 0.14 -0.04 2.34 2.72 1plsA11 PHE 35 H -1.38 0.51 0.29 -0.55 8.34 7.21 1plsA11 PHE 35 HA 0.15 -0.01 1.10 -0.75 4.62 5.10 1plsA11 PHE 35 HB2 -0.00 0.44 0.17 -0.04 3.15 3.72 1plsA11 PHE 35 HB3 -0.03 -0.19 0.07 -0.04 3.06 2.87 1plsA11 PHE 35 HD2 -0.09 -0.03 -0.16 -0.04 7.28 6.95 1plsA11 PHE 35 HE2 -0.18 0.10 -0.41 -0.04 7.38 6.85 1plsA11 PHE 35 HZ -0.10 -0.01 -0.16 -0.04 7.32 7.02 1plsA11 TYR 36 H 0.69 0.25 -0.04 -0.55 8.29 8.63 1plsA11 TYR 36 HA 0.22 0.17 0.80 -0.75 4.56 5.00 1plsA11 TYR 36 HB2 0.26 0.06 -0.18 -0.04 3.06 3.16 1plsA11 TYR 36 HB3 0.14 0.07 -0.01 -0.04 2.98 3.14 1plsA11 TYR 36 HD2 0.20 -0.05 -0.37 -0.04 7.15 6.89 1plsA11 TYR 36 HE2 0.09 0.07 -0.10 -0.04 6.85 6.87 1plsA11 LYS 37 H 0.32 0.13 0.08 -0.55 8.42 8.40 1plsA11 LYS 37 HA 0.20 0.16 0.90 -0.75 4.32 4.82 1plsA11 LYS 37 HB2 0.14 0.07 0.15 -0.04 1.87 2.19 1plsA11 LYS 37 HB3 0.11 -0.05 0.02 -0.04 1.79 1.83 1plsA11 LYS 37 HG2 0.08 -0.02 0.03 -0.04 1.46 1.50 1plsA11 LYS 37 HG3 0.10 0.08 0.14 -0.04 1.46 1.74 1plsA11 LYS 37 HD2 0.10 0.04 -0.01 -0.04 1.69 1.78 1plsA11 LYS 37 HD3 0.07 -0.02 0.02 -0.04 1.68 1.70 1plsA11 LYS 37 HE2 0.06 0.05 -0.02 -0.04 2.99 3.04 1plsA11 LYS 37 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.98 1plsA11 LYS 38 H 0.15 -0.01 -0.03 -0.55 8.42 7.97 1plsA11 LYS 38 HA 0.01 0.32 0.78 -0.75 4.32 4.68 1plsA11 LYS 38 HB2 -0.05 -0.06 0.09 -0.04 1.87 1.81 1plsA11 LYS 38 HB3 -0.20 -0.13 0.17 -0.04 1.79 1.59 1plsA11 LYS 38 HG2 -0.10 0.03 0.03 -0.04 1.46 1.38 1plsA11 LYS 38 HG3 -0.01 0.15 -0.13 -0.04 1.46 1.44 1plsA11 LYS 38 HD2 0.00 0.08 -0.06 -0.04 1.69 1.67 1plsA11 LYS 38 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.57 1plsA11 LYS 38 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 1plsA11 LYS 38 HE3 -0.07 -0.02 0.01 -0.04 2.99 2.88 1plsA11 LYS 39 H -0.64 0.18 0.09 -0.55 8.42 7.49 1plsA11 LYS 39 HA -2.98 0.13 0.26 -0.75 4.32 0.98 1plsA11 LYS 39 HB2 -0.96 0.07 0.09 -0.04 1.87 1.03 1plsA11 LYS 39 HB3 -0.49 -0.09 0.09 -0.04 1.79 1.25 1plsA11 LYS 39 HG2 -0.23 -0.07 -0.22 -0.04 1.46 0.90 1plsA11 LYS 39 HG3 -0.18 0.07 0.04 -0.04 1.46 1.34 1plsA11 LYS 39 HD2 -0.18 -0.04 -0.02 -0.04 1.69 1.41 1plsA11 LYS 39 HD3 -0.05 0.05 -0.03 -0.04 1.68 1.61 1plsA11 LYS 39 HE2 -0.38 0.00 0.01 -0.04 2.99 2.58 1plsA11 LYS 39 HE3 -0.30 -0.04 0.00 -0.04 2.99 2.62 1plsA11 SER 40 H -0.26 -0.22 -0.78 -0.55 8.46 6.65 1plsA11 SER 40 HA -0.68 0.24 0.56 -0.75 4.49 3.86 1plsA11 SER 40 HB2 -0.17 -0.15 -0.01 -0.04 3.95 3.57 1plsA11 SER 40 HB3 -0.30 0.07 0.02 -0.04 3.93 3.68 1plsA11 ASP 41 H -0.11 0.10 0.05 -0.55 8.40 7.89 1plsA11 ASP 41 HA -0.00 0.07 0.33 -0.75 4.63 4.28 1plsA11 ASP 41 HB2 0.08 -0.20 0.08 -0.04 2.71 2.63 1plsA11 ASP 41 HB3 0.20 0.26 -0.18 -0.04 2.70 2.94 1plsA11 ASN 42 H -0.06 -0.08 -0.82 -0.55 8.53 7.02 1plsA11 ASN 42 HA 0.02 -0.00 0.19 -0.75 4.76 4.21 1plsA11 ASN 42 HB2 0.01 0.01 -0.41 -0.04 2.88 2.45 1plsA11 ASN 42 HB3 0.03 0.04 0.17 -0.04 2.79 2.98 1plsA11 ASN 42 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.94 1plsA11 ASN 42 HD22 -0.02 0.00 -0.03 -0.04 7.74 7.65 1plsA11 SER 43 H 0.24 0.12 -0.95 -0.55 8.46 7.32 1plsA11 SER 43 HA 0.13 0.07 0.63 -0.75 4.49 4.56 1plsA11 SER 43 HB2 0.09 0.11 -0.18 -0.04 3.95 3.93 1plsA11 SER 43 HB3 0.11 -0.07 0.19 -0.04 3.93 4.12 1plsA11 PRO 44 HA -0.81 0.09 0.26 -0.51 4.44 3.47 1plsA11 PRO 44 HB2 -0.17 0.00 -0.05 -0.04 2.28 2.03 1plsA11 PRO 44 HB3 -0.51 -0.01 0.06 -0.04 2.02 1.52 1plsA11 PRO 44 HG2 0.00 0.03 0.00 -0.04 2.03 2.03 1plsA11 PRO 44 HG3 0.17 0.03 -0.02 -0.04 2.03 2.17 1plsA11 PRO 44 HD2 0.07 0.14 0.11 -0.04 3.68 3.95 1plsA11 PRO 44 HD3 0.25 0.11 -0.11 -0.04 3.65 3.85 1plsA11 LYS 45 H -0.33 0.32 0.36 -0.55 8.42 8.22 1plsA11 LYS 45 HA 0.06 0.15 0.82 -0.75 4.32 4.59 1plsA11 LYS 45 HB2 0.19 -0.03 -0.09 -0.04 1.87 1.90 1plsA11 LYS 45 HB3 0.51 0.01 -0.02 -0.04 1.79 2.25 1plsA11 LYS 45 HG2 0.10 0.02 0.15 -0.04 1.46 1.70 1plsA11 LYS 45 HG3 0.11 -0.02 -0.02 -0.04 1.46 1.49 1plsA11 LYS 45 HD2 0.20 0.03 -0.00 -0.04 1.69 1.87 1plsA11 LYS 45 HD3 0.14 -0.05 0.15 -0.04 1.68 1.88 1plsA11 LYS 45 HE2 -0.01 -0.07 -0.09 -0.04 2.99 2.78 1plsA11 LYS 45 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 1plsA11 GLY 46 H -0.38 -0.05 0.15 -0.55 8.43 7.60 1plsA11 GLY 46 HA2 -0.15 -0.01 0.37 -0.51 4.01 3.72 1plsA11 GLY 46 HA3 -0.01 0.22 0.73 -0.51 4.01 4.44 1plsA11 MET 47 H -0.22 0.20 0.20 -0.55 8.47 8.10 1plsA11 MET 47 HA -0.52 0.18 1.11 -0.75 4.52 4.54 1plsA11 MET 47 HB2 -0.16 -0.08 0.13 -0.04 2.15 2.01 1plsA11 MET 47 HB3 -0.17 0.10 0.15 -0.04 2.03 2.07 1plsA11 MET 47 HG2 -0.33 -0.02 0.16 -0.04 2.63 2.40 1plsA11 MET 47 HG3 -0.30 -0.17 -0.22 -0.04 2.56 1.84 1plsA11 MET 47 HE3 -0.08 -0.01 -0.01 -0.04 2.10 1.96 1plsA11 ILE 48 H -0.19 0.25 0.18 -0.55 8.25 7.94 1plsA11 ILE 48 HA -0.08 0.19 0.87 -0.75 4.18 4.41 1plsA11 ILE 48 HB -0.04 -0.02 0.00 -0.04 1.89 1.79 1plsA11 ILE 48 HG12 -0.29 0.07 -0.19 -0.04 1.49 1.05 1plsA11 ILE 48 HG13 -0.11 -0.07 -0.09 -0.04 1.21 0.89 1plsA11 ILE 48 HG23 -0.06 0.02 -0.04 -0.04 0.93 0.81 1plsA11 ILE 48 HD13 0.04 0.00 -0.11 -0.04 0.88 0.78 1plsA11 PRO 49 HA -0.02 0.12 0.53 -0.51 4.44 4.56 1plsA11 PRO 49 HB2 -0.00 -0.10 0.08 -0.04 2.28 2.22 1plsA11 PRO 49 HB3 -0.01 0.13 0.13 -0.04 2.02 2.23 1plsA11 PRO 49 HG2 0.00 -0.18 0.20 -0.04 2.03 2.01 1plsA11 PRO 49 HG3 0.00 0.10 0.13 -0.04 2.03 2.22 1plsA11 PRO 49 HD2 -0.01 0.05 0.31 -0.04 3.68 3.99 1plsA11 PRO 49 HD3 -0.02 0.35 0.29 -0.04 3.65 4.23 1plsA11 LEU 50 H 0.00 0.23 0.16 -0.55 8.37 8.21 1plsA11 LEU 50 HA 0.00 0.09 0.36 -0.75 4.35 4.04 1plsA11 LEU 50 HB2 0.01 -0.02 -0.08 -0.04 1.64 1.50 1plsA11 LEU 50 HB3 0.01 0.11 -0.00 -0.04 1.64 1.72 1plsA11 LEU 50 HG 0.00 -0.02 -0.32 -0.04 1.64 1.25 1plsA11 LEU 50 HD13 -0.00 -0.02 -0.15 -0.04 0.93 0.72 1plsA11 LEU 50 HD23 0.00 0.08 -0.15 -0.04 0.89 0.77 1plsA11 LYS 51 H 0.01 -0.12 -0.70 -0.55 8.42 7.05 1plsA11 LYS 51 HA 0.02 0.10 0.26 -0.75 4.32 3.95 1plsA11 LYS 51 HB2 0.01 -0.11 0.07 -0.04 1.87 1.81 1plsA11 LYS 51 HB3 0.01 0.04 0.07 -0.04 1.79 1.88 1plsA11 LYS 51 HG2 0.03 0.08 0.01 -0.04 1.46 1.54 1plsA11 LYS 51 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 1plsA11 LYS 51 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1plsA11 LYS 51 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1plsA11 LYS 51 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 1plsA11 LYS 51 HE3 0.02 0.06 -0.05 -0.04 2.99 2.98 1plsA11 GLY 52 H 0.00 -0.08 -0.05 -0.55 8.43 7.75 1plsA11 GLY 52 HA2 0.00 0.30 0.68 -0.51 4.01 4.47 1plsA11 GLY 52 HA3 0.00 -0.01 0.33 -0.51 4.01 3.83 1plsA11 SER 53 H -0.00 0.20 -0.14 -0.55 8.46 7.97 1plsA11 SER 53 HA -0.01 0.14 0.32 -0.75 4.49 4.18 1plsA11 SER 53 HB2 -0.02 -0.12 -0.11 -0.04 3.95 3.67 1plsA11 SER 53 HB3 -0.01 0.12 0.05 -0.04 3.93 4.05 1plsA11 THR 54 H -0.05 0.02 0.03 -0.55 8.28 7.73 1plsA11 THR 54 HA -0.02 0.26 0.79 -0.75 4.39 4.67 1plsA11 THR 54 HB -0.03 0.14 0.08 -0.04 4.32 4.46 1plsA11 THR 54 HG23 -0.07 -0.08 -0.17 -0.04 1.22 0.85 1plsA11 LEU 55 H -0.02 0.24 0.07 -0.55 8.37 8.11 1plsA11 LEU 55 HA -0.13 0.08 0.70 -0.75 4.35 4.24 1plsA11 LEU 55 HB2 0.03 0.05 -0.23 -0.04 1.64 1.45 1plsA11 LEU 55 HB3 0.03 0.01 0.05 -0.04 1.64 1.70 1plsA11 LEU 55 HG 0.16 0.01 -0.06 -0.04 1.64 1.71 1plsA11 LEU 55 HD13 0.10 -0.02 -0.38 -0.04 0.93 0.60 1plsA11 LEU 55 HD23 0.16 -0.02 -0.13 -0.04 0.89 0.86 1plsA11 THR 56 H -0.12 0.36 0.03 -0.55 8.28 8.00 1plsA11 THR 56 HA 0.04 0.17 0.96 -0.75 4.39 4.80 1plsA11 THR 56 HB -0.01 0.04 0.21 -0.04 4.32 4.51 1plsA11 THR 56 HG23 0.07 0.01 -0.03 -0.04 1.22 1.23 1plsA11 SER 57 H 0.09 0.25 0.10 -0.55 8.46 8.34 1plsA11 SER 57 HA 0.19 -0.05 0.60 -0.75 4.49 4.47 1plsA11 SER 57 HB2 0.19 -0.05 -0.38 -0.04 3.95 3.67 1plsA11 SER 57 HB3 0.15 0.01 -0.02 -0.04 3.93 4.03 1plsA11 PRO 58 HA 0.21 0.13 0.35 -0.51 4.44 4.62 1plsA11 PRO 58 HB2 0.08 -0.00 -0.02 -0.04 2.28 2.29 1plsA11 PRO 58 HB3 0.12 0.01 0.09 -0.04 2.02 2.19 1plsA11 PRO 58 HG2 0.07 0.07 -0.10 -0.04 2.03 2.02 1plsA11 PRO 58 HG3 0.07 0.01 0.02 -0.04 2.03 2.09 1plsA11 PRO 58 HD2 0.09 0.12 0.27 -0.04 3.68 4.12 1plsA11 PRO 58 HD3 0.13 0.06 0.19 -0.04 3.65 3.99 1plsA11 CYS 59 H 0.15 0.18 0.08 -0.55 8.50 8.36 1plsA11 CYS 59 HA 0.14 0.16 0.63 -0.75 4.58 4.76 1plsA11 CYS 59 HB2 0.25 0.02 -0.24 -0.04 2.97 2.96 1plsA11 CYS 59 HB3 0.25 0.07 -0.00 -0.04 2.97 3.25 1plsA11 GLN 60 H 0.13 0.18 0.08 -0.55 8.47 8.32 1plsA11 GLN 60 HA 0.06 0.22 0.54 -0.75 4.36 4.43 1plsA11 GLN 60 HB2 0.16 0.02 -0.21 -0.04 2.15 2.08 1plsA11 GLN 60 HB3 0.09 -0.14 0.08 -0.04 2.02 2.01 1plsA11 GLN 60 HG2 0.07 0.21 0.16 -0.04 2.40 2.80 1plsA11 GLN 60 HG3 0.09 0.03 -0.06 -0.04 2.39 2.40 1plsA11 GLN 60 HE21 0.03 0.06 0.07 -0.04 6.97 7.09 1plsA11 GLN 60 HE22 0.02 0.04 0.03 -0.04 7.69 7.74 1plsA11 ASP 61 H 0.04 0.22 0.07 -0.55 8.40 8.18 1plsA11 ASP 61 HA -0.03 0.15 0.58 -0.75 4.63 4.57 1plsA11 ASP 61 HB2 -0.01 0.03 0.08 -0.04 2.71 2.78 1plsA11 ASP 61 HB3 0.00 0.03 0.09 -0.04 2.70 2.78 1plsA11 PHE 62 H 0.09 0.04 -0.89 -0.55 8.34 7.04 1plsA11 PHE 62 HA -0.14 0.14 0.61 -0.75 4.62 4.47 1plsA11 PHE 62 HB2 -0.13 0.00 -0.02 -0.04 3.15 2.96 1plsA11 PHE 62 HB3 -0.13 -0.03 0.05 -0.04 3.06 2.91 1plsA11 PHE 62 HD2 -0.40 -0.02 -0.09 -0.04 7.28 6.72 1plsA11 PHE 62 HE2 -0.07 0.02 -0.11 -0.04 7.38 7.17 1plsA11 PHE 62 HZ 0.40 0.05 -0.12 -0.04 7.32 7.61 1plsA11 GLY 63 H -0.12 0.31 0.02 -0.55 8.43 8.10 1plsA11 GLY 63 HA2 -0.49 0.03 0.17 -0.51 4.01 3.22 1plsA11 GLY 63 HA3 -1.27 0.17 0.53 -0.51 4.01 2.93 1plsA11 LYS 64 H -0.22 0.06 -0.32 -0.55 8.42 7.38 1plsA11 LYS 64 HA -0.21 0.01 0.20 -0.75 4.32 3.57 1plsA11 LYS 64 HB2 -0.12 -0.04 0.10 -0.04 1.87 1.77 1plsA11 LYS 64 HB3 -0.14 -0.00 0.11 -0.04 1.79 1.73 1plsA11 LYS 64 HG2 -0.11 0.06 -0.02 -0.04 1.46 1.34 1plsA11 LYS 64 HG3 -0.09 -0.03 -0.03 -0.04 1.46 1.27 1plsA11 LYS 64 HD2 -0.15 -0.03 -0.18 -0.04 1.69 1.30 1plsA11 LYS 64 HD3 -0.20 0.03 -0.25 -0.04 1.68 1.22 1plsA11 LYS 64 HE2 -0.17 0.00 -0.08 -0.04 2.99 2.69 1plsA11 LYS 64 HE3 -0.12 -0.00 -0.07 -0.04 2.99 2.75 1plsA11 ARG 65 H -0.29 0.16 0.18 -0.55 8.46 7.96 1plsA11 ARG 65 HA -0.18 0.08 0.75 -0.75 4.34 4.23 1plsA11 ARG 65 HB2 -0.36 0.27 -0.11 -0.04 1.90 1.66 1plsA11 ARG 65 HB3 -0.19 -0.06 -0.10 -0.04 1.80 1.40 1plsA11 ARG 65 HG2 -0.13 -0.04 -0.05 -0.04 1.67 1.42 1plsA11 ARG 65 HG3 -0.14 -0.04 0.08 -0.04 1.67 1.53 1plsA11 ARG 65 HD2 -0.24 0.06 -0.45 -0.04 3.22 2.55 1plsA11 ARG 65 HD3 -0.21 -0.02 -0.13 -0.04 3.22 2.82 1plsA11 MET 66 H -0.14 0.15 0.03 -0.55 8.47 7.96 1plsA11 MET 66 HA -0.11 -0.00 0.31 -0.75 4.52 3.96 1plsA11 MET 66 HB2 -0.09 0.13 -0.26 -0.04 2.15 1.88 1plsA11 MET 66 HB3 -0.01 -0.07 -0.14 -0.04 2.03 1.77 1plsA11 MET 66 HG2 -0.04 -0.02 0.03 -0.04 2.63 2.56 1plsA11 MET 66 HG3 -0.08 -0.01 -0.11 -0.04 2.56 2.32 1plsA11 MET 66 HE3 0.01 -0.04 0.08 -0.04 2.10 2.11 1plsA11 PHE 67 H -0.00 0.17 0.11 -0.55 8.34 8.07 1plsA11 PHE 67 HA 0.00 0.12 0.72 -0.75 4.62 4.72 1plsA11 PHE 67 HB2 -0.03 -0.14 -0.19 -0.04 3.15 2.75 1plsA11 PHE 67 HB3 0.03 -0.01 -0.05 -0.04 3.06 2.99 1plsA11 PHE 67 HD2 0.05 -0.08 -0.22 -0.04 7.28 6.98 1plsA11 PHE 67 HE2 0.05 -0.01 -0.02 -0.04 7.38 7.36 1plsA11 PHE 67 HZ 0.04 0.02 -0.00 -0.04 7.32 7.33 1plsA11 VAL 68 H 0.08 0.13 0.13 -0.55 8.24 8.02 1plsA11 VAL 68 HA 0.27 0.27 1.31 -0.75 4.13 5.23 1plsA11 VAL 68 HB 0.13 0.04 0.00 -0.04 2.12 2.25 1plsA11 VAL 68 HG13 -0.09 -0.04 -0.00 -0.04 0.97 0.80 1plsA11 VAL 68 HG23 0.53 -0.01 -0.03 -0.04 0.95 1.39 1plsA11 PHE 69 H 0.92 0.28 0.25 -0.55 8.34 9.23 1plsA11 PHE 69 HA 0.20 0.25 0.98 -0.75 4.62 5.29 1plsA11 PHE 69 HB2 0.12 0.06 0.01 -0.04 3.15 3.30 1plsA11 PHE 69 HB3 0.29 -0.06 -0.08 -0.04 3.06 3.16 1plsA11 PHE 69 HD2 0.18 -0.09 0.03 -0.04 7.28 7.36 1plsA11 PHE 69 HE2 -0.29 0.00 -0.16 -0.04 7.38 6.89 1plsA11 PHE 69 HZ -0.56 0.01 -0.13 -0.04 7.32 6.60 1plsA11 LYS 70 H -0.10 0.45 0.19 -0.55 8.42 8.41 1plsA11 LYS 70 HA -0.50 0.40 0.94 -0.75 4.32 4.40 1plsA11 LYS 70 HB2 0.22 -0.01 -0.10 -0.04 1.87 1.93 1plsA11 LYS 70 HB3 0.01 0.01 0.12 -0.04 1.79 1.90 1plsA11 LYS 70 HG2 -0.23 -0.01 -0.25 -0.04 1.46 0.93 1plsA11 LYS 70 HG3 -0.72 -0.02 -0.10 -0.04 1.46 0.58 1plsA11 LYS 70 HD2 0.15 -0.00 -0.09 -0.04 1.69 1.71 1plsA11 LYS 70 HD3 0.45 -0.04 -0.09 -0.04 1.68 1.95 1plsA11 LYS 70 HE2 0.08 0.01 0.00 -0.04 2.99 3.04 1plsA11 LYS 70 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1plsA11 ILE 71 H -0.93 0.50 0.26 -0.55 8.25 7.53 1plsA11 ILE 71 HA -0.30 0.23 0.61 -0.75 4.18 3.96 1plsA11 ILE 71 HB -0.45 -0.01 0.12 -0.04 1.89 1.50 1plsA11 ILE 71 HG12 -0.17 0.30 0.15 -0.04 1.49 1.72 1plsA11 ILE 71 HG13 -0.96 -0.14 -0.05 -0.04 1.21 0.02 1plsA11 ILE 71 HG23 -0.08 0.02 -0.12 -0.04 0.93 0.71 1plsA11 ILE 71 HD13 0.13 -0.02 -0.11 -0.04 0.88 0.84 1plsA11 THR 72 H -0.11 0.25 0.11 -0.55 8.28 7.98 1plsA11 THR 72 HA -0.10 0.25 0.52 -0.75 4.39 4.30 1plsA11 THR 72 HB -0.06 -0.05 0.13 -0.04 4.32 4.31 1plsA11 THR 72 HG23 -0.04 0.03 -0.15 -0.04 1.22 1.01 1plsA11 THR 73 H 0.04 0.53 0.03 -0.55 8.28 8.33 1plsA11 THR 73 HA 0.00 0.03 0.40 -0.75 4.39 4.06 1plsA11 THR 73 HB 0.02 0.03 0.20 -0.04 4.32 4.53 1plsA11 THR 73 HG23 0.12 0.12 0.13 -0.04 1.22 1.55 1plsA11 THR 74 H 0.00 0.07 0.01 -0.55 8.28 7.82 1plsA11 THR 74 HA -0.00 0.23 0.36 -0.75 4.39 4.23 1plsA11 THR 74 HB 0.00 0.08 0.09 -0.04 4.32 4.45 1plsA11 THR 74 HG23 0.00 -0.04 0.04 -0.04 1.22 1.18 1plsA11 LYS 75 H 0.01 -0.07 -0.74 -0.55 8.42 7.06 1plsA11 LYS 75 HA -0.00 0.19 0.57 -0.75 4.32 4.32 1plsA11 LYS 75 HB2 0.01 -0.05 0.01 -0.04 1.87 1.80 1plsA11 LYS 75 HB3 0.00 0.05 0.13 -0.04 1.79 1.94 1plsA11 LYS 75 HG2 0.00 0.06 -0.12 -0.04 1.46 1.36 1plsA11 LYS 75 HG3 0.00 -0.07 -0.02 -0.04 1.46 1.33 1plsA11 LYS 75 HD2 0.00 0.04 0.02 -0.04 1.69 1.70 1plsA11 LYS 75 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.63 1plsA11 LYS 75 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1plsA11 LYS 75 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1plsA11 GLN 76 H -0.01 0.40 -0.72 -0.55 8.47 7.60 1plsA11 GLN 76 HA -0.02 0.03 0.18 -0.75 4.36 3.79 1plsA11 GLN 76 HB2 -0.01 -0.02 -0.45 -0.04 2.15 1.63 1plsA11 GLN 76 HB3 -0.01 0.04 0.24 -0.04 2.02 2.24 1plsA11 GLN 76 HG2 -0.01 -0.02 0.03 -0.04 2.40 2.35 1plsA11 GLN 76 HG3 -0.01 -0.04 0.07 -0.04 2.39 2.36 1plsA11 GLN 76 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 1plsA11 GLN 76 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.63 1plsA11 GLN 77 H -0.01 0.08 -0.39 -0.55 8.47 7.60 1plsA11 GLN 77 HA -0.09 0.21 0.82 -0.75 4.36 4.55 1plsA11 GLN 77 HB2 0.05 -0.12 -0.02 -0.04 2.15 2.01 1plsA11 GLN 77 HB3 0.15 -0.03 0.12 -0.04 2.02 2.22 1plsA11 GLN 77 HG2 -0.06 0.08 0.05 -0.04 2.40 2.42 1plsA11 GLN 77 HG3 0.02 0.02 -0.04 -0.04 2.39 2.34 1plsA11 GLN 77 HE21 0.10 -0.06 0.04 -0.04 6.97 7.01 1plsA11 GLN 77 HE22 0.15 0.02 0.05 -0.04 7.69 7.86 1plsA11 ASP 78 H -0.15 0.22 0.05 -0.55 8.40 7.97 1plsA11 ASP 78 HA -0.29 0.33 0.60 -0.75 4.63 4.51 1plsA11 ASP 78 HB2 -0.08 -0.02 0.06 -0.04 2.71 2.63 1plsA11 ASP 78 HB3 -0.55 -0.02 0.01 -0.04 2.70 2.09 1plsA11 HIS 79 H -0.64 0.39 0.20 -0.55 8.41 7.81 1plsA11 HIS 79 HA -0.23 0.17 0.75 -0.75 4.63 4.57 1plsA11 HIS 79 HB2 -0.30 -0.12 0.05 -0.04 3.26 2.85 1plsA11 HIS 79 HB3 -0.15 -0.02 -0.06 -0.04 3.20 2.94 1plsA11 HIS 79 HD2 -0.09 -0.01 -0.18 -0.04 6.97 6.65 1plsA11 HIS 79 HE1 0.12 -0.02 -0.04 -0.04 7.75 7.77 1plsA11 PHE 80 H 0.19 0.24 0.18 -0.55 8.34 8.40 1plsA11 PHE 80 HA 0.22 0.48 1.19 -0.75 4.62 5.76 1plsA11 PHE 80 HB2 0.40 -0.00 0.14 -0.04 3.15 3.64 1plsA11 PHE 80 HB3 0.47 0.05 0.09 -0.04 3.06 3.63 1plsA11 PHE 80 HD2 0.19 0.04 0.02 -0.04 7.28 7.49 1plsA11 PHE 80 HE2 0.08 0.04 -0.10 -0.04 7.38 7.36 1plsA11 PHE 80 HZ 0.05 0.01 -0.07 -0.04 7.32 7.27 1plsA11 PHE 81 H 0.94 0.29 0.30 -0.55 8.34 9.32 1plsA11 PHE 81 HA -0.64 0.34 0.95 -0.75 4.62 4.51 1plsA11 PHE 81 HB2 -0.38 0.20 -0.05 -0.04 3.15 2.87 1plsA11 PHE 81 HB3 0.02 -0.11 -0.27 -0.04 3.06 2.66 1plsA11 PHE 81 HD2 -0.37 -0.07 -0.20 -0.04 7.28 6.60 1plsA11 PHE 81 HE2 -1.26 -0.03 -0.14 -0.04 7.38 5.91 1plsA11 PHE 81 HZ -0.70 -0.02 -0.10 -0.04 7.32 6.46 1plsA11 GLN 82 H -0.70 0.41 0.24 -0.55 8.47 7.88 1plsA11 GLN 82 HA -0.30 0.22 0.98 -0.75 4.36 4.51 1plsA11 GLN 82 HB2 0.30 0.05 -0.20 -0.04 2.15 2.27 1plsA11 GLN 82 HB3 0.14 -0.07 0.04 -0.04 2.02 2.09 1plsA11 GLN 82 HG2 -0.19 0.05 -0.11 -0.04 2.40 2.11 1plsA11 GLN 82 HG3 -0.06 0.03 -0.21 -0.04 2.39 2.11 1plsA11 GLN 82 HE21 -0.10 -0.08 -0.08 -0.04 6.97 6.67 1plsA11 GLN 82 HE22 -0.16 0.25 -0.06 -0.04 7.69 7.67 1plsA11 ALA 83 H -0.41 0.39 0.21 -0.55 8.40 8.05 1plsA11 ALA 83 HA -0.75 0.18 0.67 -0.75 4.34 3.69 1plsA11 ALA 83 HB3 -0.26 0.00 0.05 -0.04 1.41 1.16 1plsA11 ALA 84 H -0.54 0.02 0.19 -0.55 8.40 7.52 1plsA11 ALA 84 HA -0.48 0.29 0.93 -0.75 4.34 4.32 1plsA11 ALA 84 HB3 -1.26 0.02 0.08 -0.04 1.41 0.21 1plsA11 PHE 85 H -0.31 0.03 0.15 -0.55 8.34 7.66 1plsA11 PHE 85 HA 0.15 0.18 0.40 -0.75 4.62 4.60 1plsA11 PHE 85 HB2 0.02 -0.18 0.02 -0.04 3.15 2.96 1plsA11 PHE 85 HB3 0.06 0.16 0.19 -0.04 3.06 3.43 1plsA11 PHE 85 HD2 0.02 -0.13 -0.02 -0.04 7.28 7.11 1plsA11 PHE 85 HE2 0.04 0.06 -0.00 -0.04 7.38 7.43 1plsA11 PHE 85 HZ 0.07 0.08 -0.01 -0.04 7.32 7.43 1plsA11 LEU 86 H 0.23 0.25 0.12 -0.55 8.37 8.43 1plsA11 LEU 86 HA -1.08 0.10 0.39 -0.75 4.35 3.01 1plsA11 LEU 86 HB2 -0.63 0.11 0.10 -0.04 1.64 1.18 1plsA11 LEU 86 HB3 -0.05 -0.02 0.17 -0.04 1.64 1.70 1plsA11 LEU 86 HG -0.39 -0.05 -0.11 -0.04 1.64 1.06 1plsA11 LEU 86 HD13 -0.09 0.03 -0.02 -0.04 0.93 0.81 1plsA11 LEU 86 HD23 -0.08 -0.03 -0.26 -0.04 0.89 0.48 1plsA11 GLU 87 H 0.02 0.12 -0.12 -0.55 8.60 8.07 1plsA11 GLU 87 HA -0.04 0.11 0.33 -0.75 4.29 3.95 1plsA11 GLU 87 HB2 -0.08 -0.01 0.10 -0.04 2.09 2.07 1plsA11 GLU 87 HB3 -0.03 0.02 0.00 -0.04 1.99 1.94 1plsA11 GLU 87 HG2 -0.04 0.02 0.03 -0.04 2.34 2.31 1plsA11 GLU 87 HG3 -0.07 0.04 0.01 -0.04 2.34 2.28 1plsA11 GLU 88 H 0.37 0.06 -0.21 -0.55 8.60 8.28 1plsA11 GLU 88 HA 0.19 0.11 0.37 -0.75 4.29 4.20 1plsA11 GLU 88 HB2 0.56 0.05 0.11 -0.04 2.09 2.77 1plsA11 GLU 88 HB3 0.15 -0.19 0.12 -0.04 1.99 2.03 1plsA11 GLU 88 HG2 0.28 0.00 0.02 -0.04 2.34 2.59 1plsA11 GLU 88 HG3 0.39 0.07 0.08 -0.04 2.34 2.84 1plsA11 ARG 89 H 0.04 0.30 -0.62 -0.55 8.46 7.63 1plsA11 ARG 89 HA 0.10 0.02 0.47 -0.75 4.34 4.17 1plsA11 ARG 89 HB2 -0.03 -0.02 0.06 -0.04 1.90 1.87 1plsA11 ARG 89 HB3 -0.33 0.16 0.31 -0.04 1.80 1.90 1plsA11 ARG 89 HG2 0.14 -0.05 -0.17 -0.04 1.67 1.56 1plsA11 ARG 89 HG3 0.19 -0.02 -0.14 -0.04 1.67 1.66 1plsA11 ARG 89 HD2 -0.19 -0.03 -0.02 -0.04 3.22 2.94 1plsA11 ARG 89 HD3 0.05 -0.03 -0.37 -0.04 3.22 2.83 1plsA11 ASP 90 H -0.07 0.56 0.13 -0.55 8.40 8.47 1plsA11 ASP 90 HA 0.04 0.03 0.39 -0.75 4.63 4.34 1plsA11 ASP 90 HB2 -0.07 0.02 0.12 -0.04 2.71 2.74 1plsA11 ASP 90 HB3 -0.02 0.04 -0.04 -0.04 2.70 2.65 1plsA11 ALA 91 H 0.07 0.23 -0.83 -0.55 8.40 7.31 1plsA11 ALA 91 HA -0.03 0.10 0.54 -0.75 4.34 4.20 1plsA11 ALA 91 HB3 0.00 0.07 0.03 -0.04 1.41 1.47 1plsA11 TRP 92 H 0.27 0.53 -0.05 -0.55 7.97 8.17 1plsA11 TRP 92 HA -0.05 0.07 0.53 -0.75 4.62 4.42 1plsA11 TRP 92 HB2 0.05 0.21 0.24 -0.04 3.23 3.69 1plsA11 TRP 92 HB3 -0.13 -0.04 -0.05 -0.04 3.23 2.97 1plsA11 TRP 92 HD1 -0.05 0.11 0.07 -0.04 7.22 7.30 1plsA11 TRP 92 HE1 -0.18 -0.04 -0.11 -0.04 10.20 9.84 1plsA11 TRP 92 HE3 -0.20 -0.06 -0.01 -0.04 7.59 7.28 1plsA11 TRP 92 HZ2 -0.31 -0.08 -0.22 -0.04 7.44 6.79 1plsA11 TRP 92 HZ3 -0.09 -0.08 -0.10 -0.04 7.13 6.83 1plsA11 TRP 92 HH2 -0.19 0.21 -0.13 -0.04 7.19 7.03 1plsA11 VAL 93 H 0.17 0.47 -0.19 -0.55 8.24 8.14 1plsA11 VAL 93 HA 0.20 0.05 0.42 -0.75 4.13 4.04 1plsA11 VAL 93 HB 0.18 -0.01 -0.04 -0.04 2.12 2.21 1plsA11 VAL 93 HG13 0.20 -0.04 -0.12 -0.04 0.97 0.97 1plsA11 VAL 93 HG23 0.08 0.01 -0.10 -0.04 0.95 0.89 1plsA11 ARG 94 H 0.04 0.29 -0.46 -0.55 8.46 7.78 1plsA11 ARG 94 HA 0.02 0.07 0.55 -0.75 4.34 4.23 1plsA11 ARG 94 HB2 -0.01 -0.04 0.07 -0.04 1.90 1.88 1plsA11 ARG 94 HB3 0.00 0.07 0.11 -0.04 1.80 1.94 1plsA11 ARG 94 HG2 -0.02 0.14 0.31 -0.04 1.67 2.06 1plsA11 ARG 94 HG3 -0.06 0.06 -0.15 -0.04 1.67 1.47 1plsA11 ARG 94 HD2 -0.05 -0.05 0.02 -0.04 3.22 3.09 1plsA11 ARG 94 HD3 -0.05 -0.03 -0.06 -0.04 3.22 3.05 1plsA11 ASP 95 H -0.05 0.21 -0.42 -0.55 8.40 7.59 1plsA11 ASP 95 HA -0.09 0.12 0.58 -0.75 4.63 4.48 1plsA11 ASP 95 HB2 -0.29 0.24 0.23 -0.04 2.71 2.84 1plsA11 ASP 95 HB3 -0.30 -0.01 0.04 -0.04 2.70 2.38 1plsA11 ILE 96 H -0.01 0.48 0.01 -0.55 8.25 8.19 1plsA11 ILE 96 HA 0.01 0.08 0.36 -0.75 4.18 3.87 1plsA11 ILE 96 HB 0.15 0.18 0.13 -0.04 1.89 2.31 1plsA11 ILE 96 HG12 0.12 -0.03 -0.01 -0.04 1.49 1.53 1plsA11 ILE 96 HG13 0.10 -0.02 0.03 -0.04 1.21 1.28 1plsA11 ILE 96 HG23 0.10 -0.01 -0.21 -0.04 0.93 0.77 1plsA11 ILE 96 HD13 0.34 0.00 -0.06 -0.04 0.88 1.13 1plsA11 ASN 97 H 0.05 0.23 -0.44 -0.55 8.53 7.83 1plsA11 ASN 97 HA 0.03 0.05 0.36 -0.75 4.76 4.44 1plsA11 ASN 97 HB2 0.06 -0.01 0.09 -0.04 2.88 2.98 1plsA11 ASN 97 HB3 0.03 0.02 0.17 -0.04 2.79 2.97 1plsA11 ASN 97 HD21 0.02 -0.01 -0.14 -0.04 7.03 6.86 1plsA11 ASN 97 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 1plsA11 LYS 98 H 0.00 0.28 -0.31 -0.55 8.42 7.84 1plsA11 LYS 98 HA -0.01 -0.04 0.30 -0.75 4.32 3.82 1plsA11 LYS 98 HB2 -0.02 0.04 0.22 -0.04 1.87 2.08 1plsA11 LYS 98 HB3 -0.03 0.04 0.22 -0.04 1.79 1.97 1plsA11 LYS 98 HG2 -0.03 -0.01 -0.17 -0.04 1.46 1.21 1plsA11 LYS 98 HG3 -0.02 -0.05 -0.03 -0.04 1.46 1.33 1plsA11 LYS 98 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.61 1plsA11 LYS 98 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.61 1plsA11 LYS 98 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1plsA11 LYS 98 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.87 1plsA11 ALA 99 H -0.02 0.48 -0.42 -0.55 8.40 7.89 1plsA11 ALA 99 HA -0.02 -0.01 0.38 -0.75 4.34 3.93 1plsA11 ALA 99 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1plsA11 ILE 100 H 0.00 0.40 -0.23 -0.55 8.25 7.87 1plsA11 ILE 100 HA 0.00 0.09 0.55 -0.75 4.18 4.07 1plsA11 ILE 100 HB 0.01 0.13 0.27 -0.04 1.89 2.25 1plsA11 ILE 100 HG12 0.00 -0.16 -0.04 -0.04 1.49 1.25 1plsA11 ILE 100 HG13 0.00 -0.03 0.01 -0.04 1.21 1.15 1plsA11 ILE 100 HG23 0.00 0.05 -0.13 -0.04 0.93 0.82 1plsA11 ILE 100 HD13 0.01 -0.04 -0.07 -0.04 0.88 0.75 1plsA11 LYS 101 H 0.00 0.53 -0.00 -0.55 8.42 8.39 1plsA11 LYS 101 HA 0.00 0.02 0.44 -0.75 4.32 4.03 1plsA11 LYS 101 HB2 -0.00 -0.06 0.11 -0.04 1.87 1.88 1plsA11 LYS 101 HB3 0.00 -0.04 0.08 -0.04 1.79 1.79 1plsA11 LYS 101 HG2 -0.00 -0.06 -0.05 -0.04 1.46 1.30 1plsA11 LYS 101 HG3 -0.01 0.34 -0.13 -0.04 1.46 1.63 1plsA11 LYS 101 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.56 1plsA11 LYS 101 HD3 -0.00 -0.07 -0.04 -0.04 1.68 1.53 1plsA11 LYS 101 HE2 -0.01 -0.07 -0.05 -0.04 2.99 2.83 1plsA11 LYS 101 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1plsA11 CYS 102 H -0.01 0.30 -0.95 -0.55 8.50 7.29 1plsA11 CYS 102 HA -0.01 0.04 0.69 -0.75 4.58 4.55 1plsA11 CYS 102 HB2 -0.01 0.26 0.08 -0.04 2.97 3.26 1plsA11 CYS 102 HB3 -0.02 0.04 0.07 -0.04 2.97 3.03 1plsA11 ILE 103 H -0.01 0.60 0.10 -0.55 8.25 8.39 1plsA11 ILE 103 HA -0.03 0.07 0.69 -0.75 4.18 4.16 1plsA11 ILE 103 HB 0.01 0.31 0.25 -0.04 1.89 2.41 1plsA11 ILE 103 HG12 0.00 0.15 0.10 -0.04 1.49 1.70 1plsA11 ILE 103 HG13 0.02 -0.19 -0.00 -0.04 1.21 1.00 1plsA11 ILE 103 HG23 0.03 -0.06 -0.16 -0.04 0.93 0.70 1plsA11 ILE 103 HD13 0.00 -0.04 0.10 -0.04 0.88 0.90 1plsA11 GLU 104 H -0.00 0.39 -0.14 -0.55 8.60 8.29 1plsA11 GLU 104 HA 0.01 0.02 0.42 -0.75 4.29 3.98 1plsA11 GLU 104 HB2 -0.00 0.06 0.03 -0.04 2.09 2.14 1plsA11 GLU 104 HB3 0.00 -0.10 0.14 -0.04 1.99 1.99 1plsA11 GLU 104 HG2 0.01 0.09 0.15 -0.04 2.34 2.55 1plsA11 GLU 104 HG3 0.00 0.37 0.24 -0.04 2.34 2.91 1plsA11 GLY 105 H -0.02 0.16 -0.95 -0.55 8.43 7.08 1plsA11 GLY 105 HA2 -0.01 0.13 0.80 -0.51 4.01 4.42 1plsA11 GLY 105 HA3 -0.01 -0.00 0.25 -0.51 4.01 3.74 1plsA11 LEU 106 H -0.05 0.26 -0.26 -0.55 8.37 7.77 1plsA11 LEU 106 HA -0.06 0.14 0.89 -0.75 4.35 4.57 1plsA11 LEU 106 HB2 -0.07 0.07 0.34 -0.04 1.64 1.93 1plsA11 LEU 106 HB3 -0.14 -0.06 0.28 -0.04 1.64 1.68 1plsA11 LEU 106 HG -0.04 0.06 0.00 -0.04 1.64 1.63 1plsA11 LEU 106 HD13 -0.03 -0.03 -0.00 -0.04 0.93 0.82 1plsA11 LEU 106 HD23 -0.04 -0.00 0.06 -0.04 0.89 0.87 1plsA11 GLU 107 H -0.05 0.17 -0.40 -0.55 8.60 7.78 1plsA11 GLU 107 HA -0.10 -0.03 0.28 -0.75 4.29 3.68 1plsA11 GLU 107 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 1plsA11 GLU 107 HB3 0.15 0.09 0.02 -0.04 1.99 2.20 1plsA11 GLU 107 HG2 0.10 -0.06 0.04 -0.04 2.34 2.38 1plsA11 GLU 107 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 1plsA11 HIS 108 H 0.03 -0.01 0.10 -0.55 8.41 7.98 1plsA11 HIS 108 HA -0.02 0.27 0.76 -0.75 4.63 4.88 1plsA11 HIS 108 HB2 -0.68 -0.02 0.13 -0.04 3.26 2.65 1plsA11 HIS 108 HB3 -0.17 -0.15 0.20 -0.04 3.20 3.03 1plsA11 HIS 108 HD2 -0.06 -0.05 0.02 -0.04 6.97 6.84 1plsA11 HIS 108 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.70 1plsA11 HIS 109 H -0.14 0.05 0.10 -0.55 8.41 7.87 1plsA11 HIS 109 HA -0.16 -0.08 0.40 -0.75 4.63 4.04 1plsA11 HIS 109 HB2 -0.03 0.24 0.47 -0.04 3.26 3.90 1plsA11 HIS 109 HB3 -0.08 -0.05 0.12 -0.04 3.20 3.14 1plsA11 HIS 109 HD2 -0.05 -0.01 0.00 -0.04 6.97 6.87 1plsA11 HIS 109 HE1 0.08 0.02 -0.02 -0.04 7.75 7.78 1plsA11 HIS 110 H 0.05 -0.03 0.08 -0.55 8.41 7.98 1plsA11 HIS 110 HA 0.08 0.11 0.33 -0.75 4.63 4.40 1plsA11 HIS 110 HB2 0.09 0.08 -0.62 -0.04 3.26 2.77 1plsA11 HIS 110 HB3 0.12 -0.03 0.05 -0.04 3.20 3.29 1plsA11 HIS 110 HD2 0.05 0.05 -0.04 -0.04 6.97 6.98 1plsA11 HIS 110 HE1 0.05 -0.04 -0.04 -0.04 7.75 7.68 1plsA11 HIS 111 H -0.01 0.02 0.11 -0.55 8.41 7.98 1plsA11 HIS 111 HA 0.06 0.09 0.56 -0.75 4.63 4.59 1plsA11 HIS 111 HB2 -0.05 0.00 0.21 -0.04 3.26 3.39 1plsA11 HIS 111 HB3 -0.04 0.03 0.07 -0.04 3.20 3.22 1plsA11 HIS 111 HD2 -0.02 0.03 0.05 -0.04 6.97 6.98 1plsA11 HIS 111 HE1 -0.03 0.00 0.06 -0.04 7.75 7.74 1plsA11 HIS 112 H 0.20 0.33 0.31 -0.55 8.41 8.70 1plsA11 HIS 112 HA -0.02 -0.05 0.33 -0.75 4.63 4.14 1plsA11 HIS 112 HB2 0.13 0.04 -0.71 -0.04 3.26 2.67 1plsA11 HIS 112 HB3 0.12 0.06 -0.17 -0.04 3.20 3.17 1plsA11 HIS 112 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.93 1plsA11 HIS 112 HE1 -0.03 -0.03 0.03 -0.04 7.75 7.68 1plsA11 HIS 113 H 0.24 0.07 0.05 -0.55 8.41 8.22 1plsA11 HIS 113 HA 0.06 0.19 0.49 -0.75 4.63 4.61 1plsA11 HIS 113 HB2 0.04 -0.01 0.11 -0.04 3.26 3.37 1plsA11 HIS 113 HB3 0.02 0.04 0.08 -0.04 3.20 3.29 1plsA11 HIS 113 HD2 0.06 0.08 -0.16 -0.04 6.97 6.91 1plsA11 HIS 113 HE1 0.03 0.00 -0.01 -0.04 7.75 7.73