============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 6 1.000 33.433 21.195 54.903 -99.200 -91.000 PHE 26 1.000 23.939 27.058 51.592 -99.200 -91.000 PHE 31 1.000 18.751 23.438 52.993 -99.200 -91.000 TYR 32 0.840 16.387 23.438 60.968 -99.200 -91.000 PHE 38 1.000 38.236 34.174 58.760 -99.200 -91.000 PHE 45 1.000 41.780 19.738 57.891 -99.200 -91.000 HIS 49 0.900 38.550 19.198 51.560 -99.200 -91.000 TYR 50 0.840 41.522 20.022 47.911 -99.200 -91.000 PHE 58 1.000 43.140 17.830 38.960 -99.200 -91.000 PHE 59 1.000 47.279 16.230 46.766 -99.200 -91.000 TYR 65 0.840 42.358 29.173 45.818 -99.200 -91.000 TRP 76 1.040 25.009 25.824 56.041 -99.200 -91.000 TRP6 76 1.020 23.522 27.481 56.824 -99.200 -91.000 TRP 95 1.040 32.075 29.042 31.072 -99.200 -91.000 TRP6 95 1.020 34.146 28.788 32.173 -99.200 -91.000 TYR 106 0.840 27.127 36.315 45.031 -99.200 -91.000 HIS 116 0.900 33.680 21.084 48.786 -99.200 -91.000 TRP 131 1.040 37.053 20.200 56.394 -99.200 -91.000 TRP6 131 1.020 38.136 22.263 55.995 -99.200 -91.000 PHE 132 1.000 32.712 22.022 61.275 -99.200 -91.000 TRP 139 1.040 20.318 25.451 65.827 -99.200 -91.000 TRP6 139 1.020 18.790 27.071 64.999 -99.200 -91.000 HIS 144 0.900 11.685 20.753 62.640 -99.200 -91.000 TRP 146 1.040 4.773 27.829 61.608 -99.200 -91.000 TRP6 146 1.020 2.574 27.459 60.804 -99.200 -91.000 TYR 148 0.840 12.517 20.324 57.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pkuA1 ARG 3 HA 0.01 0.05 0.19 -0.75 4.34 3.84 1pkuA1 ARG 3 HB2 0.02 0.04 0.09 -0.04 1.90 2.00 1pkuA1 ARG 3 HB3 0.01 -0.17 0.15 -0.04 1.80 1.75 1pkuA1 ARG 3 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.58 1pkuA1 ARG 3 HG3 -0.01 0.05 -0.01 -0.04 1.67 1.65 1pkuA1 ARG 3 HD2 -0.00 0.05 -0.00 -0.04 3.22 3.22 1pkuA1 ARG 3 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 1pkuA1 MET 4 H 0.00 0.13 0.04 -0.55 8.47 8.09 1pkuA1 MET 4 HA -0.00 0.21 0.79 -0.75 4.52 4.77 1pkuA1 MET 4 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.13 1pkuA1 MET 4 HB3 0.00 0.03 0.17 -0.04 2.03 2.19 1pkuA1 MET 4 HG2 -0.02 0.08 -0.04 -0.04 2.63 2.60 1pkuA1 MET 4 HG3 -0.02 -0.06 -0.14 -0.04 2.56 2.30 1pkuA1 MET 4 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 1pkuA1 GLU 5 H 0.02 0.15 -0.30 -0.55 8.60 7.93 1pkuA1 GLU 5 HA 0.02 0.01 0.44 -0.75 4.29 4.00 1pkuA1 GLU 5 HB2 0.02 0.04 0.16 -0.04 2.09 2.28 1pkuA1 GLU 5 HB3 0.02 0.18 0.14 -0.04 1.99 2.30 1pkuA1 GLU 5 HG2 0.00 -0.03 -0.12 -0.04 2.34 2.16 1pkuA1 GLU 5 HG3 0.02 0.03 0.13 -0.04 2.34 2.48 1pkuA1 GLN 6 H 0.02 0.14 0.26 -0.55 8.47 8.36 1pkuA1 GLN 6 HA 0.02 0.47 1.02 -0.75 4.36 5.12 1pkuA1 GLN 6 HB2 0.04 -0.07 -0.03 -0.04 2.15 2.04 1pkuA1 GLN 6 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 1pkuA1 GLN 6 HG2 0.03 0.17 -0.33 -0.04 2.40 2.23 1pkuA1 GLN 6 HG3 0.02 -0.05 -0.09 -0.04 2.39 2.24 1pkuA1 GLN 6 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 1pkuA1 GLN 6 HE22 0.02 0.05 -0.08 -0.04 7.69 7.64 1pkuA1 SER 7 H 0.05 0.55 0.28 -0.55 8.46 8.79 1pkuA1 SER 7 HA 0.08 0.03 0.81 -0.75 4.49 4.65 1pkuA1 SER 7 HB2 -0.00 -0.13 -0.33 -0.04 3.95 3.44 1pkuA1 SER 7 HB3 -0.01 0.08 -0.14 -0.04 3.93 3.82 1pkuA1 PHE 8 H 0.23 0.05 0.18 -0.55 8.34 8.25 1pkuA1 PHE 8 HA 0.02 0.30 0.77 -0.75 4.62 4.96 1pkuA1 PHE 8 HB2 0.08 0.02 0.02 -0.04 3.15 3.23 1pkuA1 PHE 8 HB3 0.09 -0.13 0.17 -0.04 3.06 3.15 1pkuA1 PHE 8 HD2 0.11 -0.01 -0.12 -0.04 7.28 7.22 1pkuA1 PHE 8 HE2 -0.47 -0.01 -0.14 -0.04 7.38 6.72 1pkuA1 PHE 8 HZ -2.77 0.00 -0.11 -0.04 7.32 4.40 1pkuA1 ILE 9 H -0.30 0.60 0.26 -0.55 8.25 8.26 1pkuA1 ILE 9 HA -0.27 0.25 1.02 -0.75 4.18 4.43 1pkuA1 ILE 9 HB -0.12 -0.07 0.04 -0.04 1.89 1.70 1pkuA1 ILE 9 HG12 -0.07 0.00 -0.29 -0.04 1.49 1.09 1pkuA1 ILE 9 HG13 -0.75 0.01 -0.11 -0.04 1.21 0.32 1pkuA1 ILE 9 HG23 -0.42 0.02 -0.19 -0.04 0.93 0.30 1pkuA1 ILE 9 HD13 -0.13 0.02 -0.11 -0.04 0.88 0.62 1pkuA1 MET 10 H -0.22 0.61 0.27 -0.55 8.47 8.58 1pkuA1 MET 10 HA -0.37 0.38 1.31 -0.75 4.52 5.09 1pkuA1 MET 10 HB2 -0.86 -0.04 -0.14 -0.04 2.15 1.08 1pkuA1 MET 10 HB3 -0.17 -0.09 0.02 -0.04 2.03 1.75 1pkuA1 MET 10 HG2 -0.14 0.07 -0.43 -0.04 2.63 2.09 1pkuA1 MET 10 HG3 -0.39 0.01 -0.17 -0.04 2.56 1.96 1pkuA1 MET 10 HE3 -0.51 -0.01 -0.12 -0.04 2.10 1.43 1pkuA1 ILE 11 H -0.07 0.66 0.34 -0.55 8.25 8.63 1pkuA1 ILE 11 HA 0.02 0.20 0.92 -0.75 4.18 4.57 1pkuA1 ILE 11 HB 0.05 -0.13 0.27 -0.04 1.89 2.04 1pkuA1 ILE 11 HG12 0.03 0.06 -0.04 -0.04 1.49 1.49 1pkuA1 ILE 11 HG13 -0.01 -0.00 -0.06 -0.04 1.21 1.09 1pkuA1 ILE 11 HG23 0.06 0.04 -0.10 -0.04 0.93 0.89 1pkuA1 ILE 11 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.85 1pkuA1 LYS 12 H 0.07 0.31 0.04 -0.55 8.42 8.28 1pkuA1 LYS 12 HA 0.06 0.14 0.35 -0.75 4.32 4.12 1pkuA1 LYS 12 HB2 0.17 -0.13 -0.16 -0.04 1.87 1.71 1pkuA1 LYS 12 HB3 0.25 0.06 0.03 -0.04 1.79 2.08 1pkuA1 LYS 12 HG2 0.15 0.04 -0.13 -0.04 1.46 1.48 1pkuA1 LYS 12 HG3 0.12 0.02 -0.23 -0.04 1.46 1.33 1pkuA1 LYS 12 HD2 0.14 -0.09 -0.33 -0.04 1.69 1.38 1pkuA1 LYS 12 HD3 0.28 0.01 -0.14 -0.04 1.68 1.78 1pkuA1 LYS 12 HE2 0.22 -0.00 -0.14 -0.04 2.99 3.03 1pkuA1 LYS 12 HE3 0.18 0.08 -0.32 -0.04 2.99 2.89 1pkuA1 PRO 13 HA 0.00 0.36 0.40 -0.51 4.44 4.69 1pkuA1 PRO 13 HB2 -0.28 -0.07 0.01 -0.04 2.28 1.90 1pkuA1 PRO 13 HB3 -0.16 0.07 -0.06 -0.04 2.02 1.82 1pkuA1 PRO 13 HG2 -0.59 0.11 -0.06 -0.04 2.03 1.45 1pkuA1 PRO 13 HG3 -0.16 0.34 0.00 -0.04 2.03 2.18 1pkuA1 PRO 13 HD2 -0.01 0.02 0.09 -0.04 3.68 3.74 1pkuA1 PRO 13 HD3 -0.01 0.12 0.16 -0.04 3.65 3.88 1pkuA1 ASP 14 H 0.21 0.12 -0.18 -0.55 8.40 8.00 1pkuA1 ASP 14 HA 0.10 0.09 0.40 -0.75 4.63 4.47 1pkuA1 ASP 14 HB2 0.11 0.08 0.05 -0.04 2.71 2.91 1pkuA1 ASP 14 HB3 0.22 0.05 0.08 -0.04 2.70 3.01 1pkuA1 GLY 15 H 0.09 0.32 -0.52 -0.55 8.43 7.79 1pkuA1 GLY 15 HA2 0.05 0.08 0.40 -0.51 4.01 4.02 1pkuA1 GLY 15 HA3 0.06 0.14 0.27 -0.51 4.01 3.97 1pkuA1 VAL 16 H 0.08 0.46 -0.15 -0.55 8.24 8.07 1pkuA1 VAL 16 HA 0.06 -0.08 0.54 -0.75 4.13 3.90 1pkuA1 VAL 16 HB 0.12 0.20 0.11 -0.04 2.12 2.52 1pkuA1 VAL 16 HG13 0.21 -0.02 -0.14 -0.04 0.97 0.98 1pkuA1 VAL 16 HG23 0.22 0.01 -0.13 -0.04 0.95 1.01 1pkuA1 GLN 17 H 0.06 0.50 0.00 -0.55 8.47 8.49 1pkuA1 GLN 17 HA 0.04 0.04 0.43 -0.75 4.36 4.11 1pkuA1 GLN 17 HB2 0.05 0.03 0.11 -0.04 2.15 2.30 1pkuA1 GLN 17 HB3 0.04 -0.01 0.03 -0.04 2.02 2.03 1pkuA1 GLN 17 HG2 0.05 0.00 0.06 -0.04 2.40 2.47 1pkuA1 GLN 17 HG3 0.04 -0.01 0.00 -0.04 2.39 2.38 1pkuA1 GLN 17 HE21 0.03 -0.03 0.04 -0.04 6.97 6.97 1pkuA1 GLN 17 HE22 0.03 0.04 0.05 -0.04 7.69 7.77 1pkuA1 ARG 18 H 0.02 0.20 -0.63 -0.55 8.46 7.51 1pkuA1 ARG 18 HA -0.00 0.18 0.78 -0.75 4.34 4.55 1pkuA1 ARG 18 HB2 -0.01 0.06 0.08 -0.04 1.90 1.99 1pkuA1 ARG 18 HB3 -0.03 -0.01 0.15 -0.04 1.80 1.87 1pkuA1 ARG 18 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.60 1pkuA1 ARG 18 HG3 0.03 0.00 -0.04 -0.04 1.67 1.62 1pkuA1 ARG 18 HD2 0.04 -0.09 0.01 -0.04 3.22 3.14 1pkuA1 ARG 18 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 1pkuA1 GLY 19 H -0.00 0.42 -0.38 -0.55 8.43 7.92 1pkuA1 GLY 19 HA2 -0.03 -0.03 0.33 -0.51 4.01 3.78 1pkuA1 GLY 19 HA3 -0.03 0.06 0.38 -0.51 4.01 3.91 1pkuA1 LEU 20 H -0.03 0.41 0.03 -0.55 8.37 8.23 1pkuA1 LEU 20 HA -0.12 0.20 0.83 -0.75 4.35 4.50 1pkuA1 LEU 20 HB2 -0.03 0.12 0.06 -0.04 1.64 1.74 1pkuA1 LEU 20 HB3 -0.11 -0.09 0.07 -0.04 1.64 1.46 1pkuA1 LEU 20 HG -0.12 0.06 -0.30 -0.04 1.64 1.24 1pkuA1 LEU 20 HD13 -0.08 -0.00 -0.03 -0.04 0.93 0.78 1pkuA1 LEU 20 HD23 -0.55 0.02 -0.07 -0.04 0.89 0.25 1pkuA1 ILE 21 H -0.01 0.15 -0.02 -0.55 8.25 7.82 1pkuA1 ILE 21 HA 0.04 0.06 0.29 -0.75 4.18 3.81 1pkuA1 ILE 21 HB -0.02 -0.04 0.08 -0.04 1.89 1.86 1pkuA1 ILE 21 HG12 0.04 0.02 -0.01 -0.04 1.49 1.50 1pkuA1 ILE 21 HG13 -0.00 -0.02 0.11 -0.04 1.21 1.26 1pkuA1 ILE 21 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 1pkuA1 ILE 21 HD13 -0.08 0.02 -0.00 -0.04 0.88 0.77 1pkuA1 GLY 22 H -0.00 0.15 -0.17 -0.55 8.43 7.86 1pkuA1 GLY 22 HA2 0.05 0.03 0.34 -0.51 4.01 3.92 1pkuA1 GLY 22 HA3 0.02 0.08 0.24 -0.51 4.01 3.84 1pkuA1 ASP 23 H 0.00 0.13 -0.33 -0.55 8.40 7.66 1pkuA1 ASP 23 HA 0.06 0.03 0.36 -0.75 4.63 4.33 1pkuA1 ASP 23 HB2 -0.03 0.10 0.17 -0.04 2.71 2.90 1pkuA1 ASP 23 HB3 0.12 0.02 -0.01 -0.04 2.70 2.79 1pkuA1 ILE 24 H 0.08 0.59 -0.03 -0.55 8.25 8.34 1pkuA1 ILE 24 HA 0.16 0.05 0.34 -0.75 4.18 3.97 1pkuA1 ILE 24 HB 0.09 0.06 0.08 -0.04 1.89 2.08 1pkuA1 ILE 24 HG12 0.18 -0.00 -0.03 -0.04 1.49 1.60 1pkuA1 ILE 24 HG13 0.11 0.08 0.02 -0.04 1.21 1.38 1pkuA1 ILE 24 HG23 0.12 -0.02 -0.22 -0.04 0.93 0.77 1pkuA1 ILE 24 HD13 0.08 -0.02 -0.11 -0.04 0.88 0.79 1pkuA1 ILE 25 H 0.12 0.59 -0.08 -0.55 8.25 8.32 1pkuA1 ILE 25 HA 0.20 -0.03 0.34 -0.75 4.18 3.94 1pkuA1 ILE 25 HB 0.15 0.08 0.10 -0.04 1.89 2.17 1pkuA1 ILE 25 HG12 0.30 -0.05 -0.02 -0.04 1.49 1.69 1pkuA1 ILE 25 HG13 0.14 0.16 0.06 -0.04 1.21 1.53 1pkuA1 ILE 25 HG23 0.36 -0.02 -0.14 -0.04 0.93 1.10 1pkuA1 ILE 25 HD13 0.12 -0.03 -0.11 -0.04 0.88 0.82 1pkuA1 SER 26 H 0.10 0.70 -0.17 -0.55 8.46 8.54 1pkuA1 SER 26 HA 0.11 -0.06 0.40 -0.75 4.49 4.18 1pkuA1 SER 26 HB2 0.06 0.22 0.19 -0.04 3.95 4.38 1pkuA1 SER 26 HB3 0.04 -0.04 0.00 -0.04 3.93 3.90 1pkuA1 ARG 27 H 0.05 0.48 -0.36 -0.55 8.46 8.07 1pkuA1 ARG 27 HA -0.09 0.02 0.43 -0.75 4.34 3.95 1pkuA1 ARG 27 HB2 -0.08 0.16 0.15 -0.04 1.90 2.08 1pkuA1 ARG 27 HB3 -0.26 -0.05 -0.00 -0.04 1.80 1.44 1pkuA1 ARG 27 HG2 -0.02 -0.05 0.00 -0.04 1.67 1.56 1pkuA1 ARG 27 HG3 0.05 0.06 0.01 -0.04 1.67 1.76 1pkuA1 ARG 27 HD2 -0.11 -0.04 -0.05 -0.04 3.22 2.99 1pkuA1 ARG 27 HD3 -0.12 0.01 -0.02 -0.04 3.22 3.04 1pkuA1 PHE 28 H 0.01 0.38 -0.07 -0.55 8.34 8.11 1pkuA1 PHE 28 HA -0.25 0.07 0.53 -0.75 4.62 4.21 1pkuA1 PHE 28 HB2 -1.64 0.07 0.08 -0.04 3.15 1.62 1pkuA1 PHE 28 HB3 -2.07 -0.06 -0.07 -0.04 3.06 0.82 1pkuA1 PHE 28 HD2 -0.47 0.11 -0.06 -0.04 7.28 6.81 1pkuA1 PHE 28 HE2 -0.24 -0.02 -0.10 -0.04 7.38 6.99 1pkuA1 PHE 28 HZ -0.19 0.02 -0.07 -0.04 7.32 7.04 1pkuA1 GLU 29 H 0.08 0.58 -0.10 -0.55 8.60 8.62 1pkuA1 GLU 29 HA 0.45 0.09 0.43 -0.75 4.29 4.51 1pkuA1 GLU 29 HB2 0.19 0.05 0.15 -0.04 2.09 2.45 1pkuA1 GLU 29 HB3 0.19 -0.01 -0.05 -0.04 1.99 2.08 1pkuA1 GLU 29 HG2 0.41 -0.01 0.01 -0.04 2.34 2.70 1pkuA1 GLU 29 HG3 0.58 -0.01 -0.04 -0.04 2.34 2.84 1pkuA1 LYS 30 H 0.03 0.74 0.02 -0.55 8.42 8.66 1pkuA1 LYS 30 HA 0.03 -0.01 0.33 -0.75 4.32 3.91 1pkuA1 LYS 30 HB2 -0.03 -0.06 0.07 -0.04 1.87 1.81 1pkuA1 LYS 30 HB3 0.00 -0.03 0.13 -0.04 1.79 1.85 1pkuA1 LYS 30 HG2 -0.07 0.19 0.24 -0.04 1.46 1.78 1pkuA1 LYS 30 HG3 -0.10 0.03 -0.16 -0.04 1.46 1.18 1pkuA1 LYS 30 HD2 -0.05 -0.06 -0.03 -0.04 1.69 1.51 1pkuA1 LYS 30 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.50 1pkuA1 LYS 30 HE2 -0.09 -0.05 0.03 -0.04 2.99 2.84 1pkuA1 LYS 30 HE3 -0.11 0.02 -0.01 -0.04 2.99 2.85 1pkuA1 LYS 31 H -0.11 0.19 -0.70 -0.55 8.42 7.24 1pkuA1 LYS 31 HA -0.23 0.01 0.36 -0.75 4.32 3.71 1pkuA1 LYS 31 HB2 -0.33 0.12 0.13 -0.04 1.87 1.75 1pkuA1 LYS 31 HB3 -0.28 0.12 0.13 -0.04 1.79 1.73 1pkuA1 LYS 31 HG2 -1.08 -0.07 -0.07 -0.04 1.46 0.19 1pkuA1 LYS 31 HG3 -1.14 -0.02 -0.29 -0.04 1.46 -0.04 1pkuA1 LYS 31 HD2 -0.37 0.04 0.08 -0.04 1.69 1.40 1pkuA1 LYS 31 HD3 -0.32 0.01 0.00 -0.04 1.68 1.33 1pkuA1 LYS 31 HE2 -0.34 -0.04 -0.08 -0.04 2.99 2.49 1pkuA1 LYS 31 HE3 -0.52 0.01 -0.04 -0.04 2.99 2.39 1pkuA1 GLY 32 H -0.03 0.43 -0.20 -0.55 8.43 8.09 1pkuA1 GLY 32 HA2 -0.00 -0.01 0.27 -0.51 4.01 3.75 1pkuA1 GLY 32 HA3 -0.22 0.15 0.85 -0.51 4.01 4.29 1pkuA1 PHE 33 H -0.07 0.14 0.00 -0.55 8.34 7.86 1pkuA1 PHE 33 HA -0.07 0.11 0.54 -0.75 4.62 4.44 1pkuA1 PHE 33 HB2 0.29 0.11 0.03 -0.04 3.15 3.54 1pkuA1 PHE 33 HB3 0.52 -0.08 -0.09 -0.04 3.06 3.37 1pkuA1 PHE 33 HD2 -0.01 0.04 -0.07 -0.04 7.28 7.20 1pkuA1 PHE 33 HE2 -0.06 0.03 -0.28 -0.04 7.38 7.03 1pkuA1 PHE 33 HZ -0.03 0.05 -0.26 -0.04 7.32 7.04 1pkuA1 TYR 34 H 0.28 0.67 0.37 -0.55 8.29 9.06 1pkuA1 TYR 34 HA 0.39 0.13 0.80 -0.75 4.56 5.13 1pkuA1 TYR 34 HB2 0.06 -0.07 0.15 -0.04 3.06 3.16 1pkuA1 TYR 34 HB3 -0.08 0.04 -0.03 -0.04 2.98 2.87 1pkuA1 TYR 34 HD2 0.02 0.02 -0.10 -0.04 7.15 7.05 1pkuA1 TYR 34 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.79 1pkuA1 LEU 35 H 0.34 0.17 0.15 -0.55 8.37 8.48 1pkuA1 LEU 35 HA -1.24 0.11 0.68 -0.75 4.35 3.15 1pkuA1 LEU 35 HB2 -0.85 0.03 0.08 -0.04 1.64 0.86 1pkuA1 LEU 35 HB3 -0.23 -0.01 0.14 -0.04 1.64 1.50 1pkuA1 LEU 35 HG -0.57 -0.01 -0.03 -0.04 1.64 0.98 1pkuA1 LEU 35 HD13 -0.23 -0.01 -0.16 -0.04 0.93 0.49 1pkuA1 LEU 35 HD23 -0.93 -0.04 0.02 -0.04 0.89 -0.10 1pkuA1 ARG 36 H -0.40 0.84 0.49 -0.55 8.46 8.84 1pkuA1 ARG 36 HA 0.04 0.25 1.00 -0.75 4.34 4.88 1pkuA1 ARG 36 HB2 -0.14 -0.03 -0.01 -0.04 1.90 1.68 1pkuA1 ARG 36 HB3 -0.06 -0.05 0.09 -0.04 1.80 1.74 1pkuA1 ARG 36 HG2 0.04 0.05 -0.24 -0.04 1.67 1.47 1pkuA1 ARG 36 HG3 0.01 -0.04 -0.10 -0.04 1.67 1.49 1pkuA1 ARG 36 HD2 0.05 0.07 0.05 -0.04 3.22 3.34 1pkuA1 ARG 36 HD3 0.18 0.08 -0.09 -0.04 3.22 3.35 1pkuA1 GLY 37 H -0.40 0.23 0.31 -0.55 8.43 8.03 1pkuA1 GLY 37 HA2 -0.19 0.14 0.66 -0.51 4.01 4.11 1pkuA1 GLY 37 HA3 -0.70 0.06 0.32 -0.51 4.01 3.18 1pkuA1 MET 38 H 0.11 0.26 0.12 -0.55 8.47 8.41 1pkuA1 MET 38 HA 0.17 0.47 0.75 -0.75 4.52 5.16 1pkuA1 MET 38 HB2 -0.08 0.09 -0.05 -0.04 2.15 2.06 1pkuA1 MET 38 HB3 -0.02 -0.05 -0.05 -0.04 2.03 1.87 1pkuA1 MET 38 HG2 0.07 -0.04 -0.26 -0.04 2.63 2.36 1pkuA1 MET 38 HG3 0.08 0.04 -0.04 -0.04 2.56 2.60 1pkuA1 MET 38 HE3 0.00 -0.01 -0.08 -0.04 2.10 1.98 1pkuA1 LYS 39 H 0.22 0.51 0.33 -0.55 8.42 8.92 1pkuA1 LYS 39 HA 0.14 0.10 0.64 -0.75 4.32 4.45 1pkuA1 LYS 39 HB2 0.09 0.05 -0.01 -0.04 1.87 1.96 1pkuA1 LYS 39 HB3 0.13 0.09 0.06 -0.04 1.79 2.04 1pkuA1 LYS 39 HG2 0.25 -0.05 -0.11 -0.04 1.46 1.51 1pkuA1 LYS 39 HG3 0.08 -0.04 -0.04 -0.04 1.46 1.42 1pkuA1 LYS 39 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1pkuA1 LYS 39 HD3 0.10 0.01 -0.07 -0.04 1.68 1.67 1pkuA1 LYS 39 HE2 -1.45 -0.05 -0.07 -0.04 2.99 1.38 1pkuA1 LYS 39 HE3 -0.30 -0.06 -0.01 -0.04 2.99 2.58 1pkuA1 PHE 40 H 0.23 0.20 0.19 -0.55 8.34 8.41 1pkuA1 PHE 40 HA 0.05 0.27 0.93 -0.75 4.62 5.12 1pkuA1 PHE 40 HB2 0.03 -0.04 0.08 -0.04 3.15 3.18 1pkuA1 PHE 40 HB3 0.02 -0.02 0.20 -0.04 3.06 3.22 1pkuA1 PHE 40 HD2 0.02 0.00 -0.08 -0.04 7.28 7.19 1pkuA1 PHE 40 HE2 0.01 -0.00 -0.11 -0.04 7.38 7.24 1pkuA1 PHE 40 HZ 0.01 0.02 -0.05 -0.04 7.32 7.25 1pkuA1 MET 41 H -0.19 0.64 0.39 -0.55 8.47 8.77 1pkuA1 MET 41 HA -0.19 0.13 0.79 -0.75 4.52 4.49 1pkuA1 MET 41 HB2 -0.06 0.03 0.03 -0.04 2.15 2.11 1pkuA1 MET 41 HB3 -0.01 0.04 -0.27 -0.04 2.03 1.75 1pkuA1 MET 41 HG2 0.12 0.04 -0.11 -0.04 2.63 2.64 1pkuA1 MET 41 HG3 0.13 -0.03 -0.29 -0.04 2.56 2.33 1pkuA1 MET 41 HE3 -0.19 0.00 -0.10 -0.04 2.10 1.77 1pkuA1 ASN 42 H -0.12 0.19 0.18 -0.55 8.53 8.23 1pkuA1 ASN 42 HA -0.12 0.16 0.78 -0.75 4.76 4.83 1pkuA1 ASN 42 HB2 -0.09 -0.05 0.13 -0.04 2.88 2.83 1pkuA1 ASN 42 HB3 -0.07 0.08 -0.07 -0.04 2.79 2.69 1pkuA1 ASN 42 HD21 -0.09 0.02 -0.03 -0.04 7.03 6.90 1pkuA1 ASN 42 HD22 -0.09 -0.02 0.01 -0.04 7.74 7.60 1pkuA1 VAL 43 H -0.02 0.33 0.14 -0.55 8.24 8.14 1pkuA1 VAL 43 HA -0.01 0.06 0.73 -0.75 4.13 4.16 1pkuA1 VAL 43 HB 0.05 0.23 0.07 -0.04 2.12 2.42 1pkuA1 VAL 43 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.84 1pkuA1 VAL 43 HG23 0.22 -0.00 -0.04 -0.04 0.95 1.08 1pkuA1 GLU 44 H -0.03 0.15 0.19 -0.55 8.60 8.36 1pkuA1 GLU 44 HA -0.02 0.17 0.63 -0.75 4.29 4.32 1pkuA1 GLU 44 HB2 -0.04 -0.03 0.15 -0.04 2.09 2.12 1pkuA1 GLU 44 HB3 -0.02 -0.08 0.06 -0.04 1.99 1.91 1pkuA1 GLU 44 HG2 -0.08 0.10 0.04 -0.04 2.34 2.36 1pkuA1 GLU 44 HG3 -0.07 0.02 0.05 -0.04 2.34 2.29 1pkuA1 ARG 45 H -0.00 0.22 0.15 -0.55 8.46 8.28 1pkuA1 ARG 45 HA 0.01 0.13 0.28 -0.75 4.34 4.01 1pkuA1 ARG 45 HB2 -0.00 0.10 0.12 -0.04 1.90 2.08 1pkuA1 ARG 45 HB3 0.01 -0.06 0.12 -0.04 1.80 1.83 1pkuA1 ARG 45 HG2 0.01 -0.02 -0.27 -0.04 1.67 1.35 1pkuA1 ARG 45 HG3 -0.01 0.03 -0.05 -0.04 1.67 1.60 1pkuA1 ARG 45 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1pkuA1 ARG 45 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 1pkuA1 SER 46 H 0.02 0.12 -0.11 -0.55 8.46 7.94 1pkuA1 SER 46 HA 0.04 0.08 0.32 -0.75 4.49 4.18 1pkuA1 SER 46 HB2 0.03 0.06 0.02 -0.04 3.95 4.02 1pkuA1 SER 46 HB3 0.02 0.02 0.08 -0.04 3.93 4.00 1pkuA1 PHE 47 H 0.11 0.14 -0.39 -0.55 8.34 7.64 1pkuA1 PHE 47 HA -0.15 0.08 0.45 -0.75 4.62 4.25 1pkuA1 PHE 47 HB2 -0.20 -0.05 0.09 -0.04 3.15 2.95 1pkuA1 PHE 47 HB3 -0.23 0.13 0.13 -0.04 3.06 3.06 1pkuA1 PHE 47 HD2 -0.44 -0.03 -0.02 -0.04 7.28 6.75 1pkuA1 PHE 47 HE2 -1.66 0.07 -0.06 -0.04 7.38 5.69 1pkuA1 PHE 47 HZ -1.48 0.04 -0.24 -0.04 7.32 5.60 1pkuA1 ALA 48 H 0.01 0.52 -0.06 -0.55 8.40 8.32 1pkuA1 ALA 48 HA -0.14 0.00 0.31 -0.75 4.34 3.77 1pkuA1 ALA 48 HB3 0.07 0.04 -0.01 -0.04 1.41 1.47 1pkuA1 GLN 49 H 0.03 0.55 -0.38 -0.55 8.47 8.12 1pkuA1 GLN 49 HA 0.28 0.00 0.30 -0.75 4.36 4.19 1pkuA1 GLN 49 HB2 0.10 0.16 0.04 -0.04 2.15 2.42 1pkuA1 GLN 49 HB3 0.29 -0.04 0.01 -0.04 2.02 2.23 1pkuA1 GLN 49 HG2 0.03 -0.07 -0.08 -0.04 2.40 2.24 1pkuA1 GLN 49 HG3 0.05 0.43 -0.05 -0.04 2.39 2.77 1pkuA1 GLN 49 HE21 0.09 -0.01 -0.06 -0.04 6.97 6.95 1pkuA1 GLN 49 HE22 0.06 -0.01 -0.08 -0.04 7.69 7.62 1pkuA1 GLN 50 H -0.08 0.38 -0.31 -0.55 8.47 7.91 1pkuA1 GLN 50 HA -0.02 0.02 0.53 -0.75 4.36 4.13 1pkuA1 GLN 50 HB2 -0.27 0.16 0.22 -0.04 2.15 2.23 1pkuA1 GLN 50 HB3 -0.16 -0.04 -0.01 -0.04 2.02 1.77 1pkuA1 GLN 50 HG2 -0.02 -0.05 0.03 -0.04 2.40 2.32 1pkuA1 GLN 50 HG3 -0.00 0.13 0.06 -0.04 2.39 2.54 1pkuA1 GLN 50 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 1pkuA1 GLN 50 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 1pkuA1 HIS 51 H -0.28 0.55 -0.07 -0.55 8.41 8.07 1pkuA1 HIS 51 HA -0.27 0.04 0.48 -0.75 4.63 4.13 1pkuA1 HIS 51 HB2 -0.68 -0.00 0.02 -0.04 3.26 2.56 1pkuA1 HIS 51 HB3 -0.47 0.09 0.10 -0.04 3.20 2.87 1pkuA1 HIS 51 HD2 -1.83 0.04 -0.23 -0.04 6.97 4.91 1pkuA1 HIS 51 HE1 -0.19 -0.05 -0.07 -0.04 7.75 7.39 1pkuA1 TYR 52 H 0.10 0.58 -0.23 -0.55 8.29 8.19 1pkuA1 TYR 52 HA 0.02 0.12 0.67 -0.75 4.56 4.62 1pkuA1 TYR 52 HB2 0.25 0.14 -0.02 -0.04 3.06 3.38 1pkuA1 TYR 52 HB3 0.41 -0.11 0.03 -0.04 2.98 3.27 1pkuA1 TYR 52 HD2 0.09 0.02 -0.11 -0.04 7.15 7.11 1pkuA1 TYR 52 HE2 0.14 0.01 -0.06 -0.04 6.85 6.90 1pkuA1 ALA 53 H 0.06 0.28 -0.64 -0.55 8.40 7.56 1pkuA1 ALA 53 HA 0.01 0.06 0.41 -0.75 4.34 4.06 1pkuA1 ALA 53 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 1pkuA1 ASP 54 H 0.00 0.21 -0.23 -0.55 8.40 7.83 1pkuA1 ASP 54 HA -0.01 0.05 0.32 -0.75 4.63 4.24 1pkuA1 ASP 54 HB2 0.02 0.04 0.02 -0.04 2.71 2.74 1pkuA1 ASP 54 HB3 0.03 -0.01 0.10 -0.04 2.70 2.77 1pkuA1 LEU 55 H 0.06 0.57 -0.77 -0.55 8.37 7.69 1pkuA1 LEU 55 HA 0.03 0.14 0.88 -0.75 4.35 4.65 1pkuA1 LEU 55 HB2 0.32 0.17 0.02 -0.04 1.64 2.11 1pkuA1 LEU 55 HB3 0.25 -0.13 0.15 -0.04 1.64 1.87 1pkuA1 LEU 55 HG 0.19 -0.04 -0.29 -0.04 1.64 1.46 1pkuA1 LEU 55 HD13 0.32 -0.01 -0.05 -0.04 0.93 1.15 1pkuA1 LEU 55 HD23 0.16 0.05 -0.01 -0.04 0.89 1.05 1pkuA1 SER 56 H -0.22 0.88 0.19 -0.55 8.46 8.77 1pkuA1 SER 56 HA -2.00 -0.01 0.30 -0.75 4.49 2.03 1pkuA1 SER 56 HB2 -0.60 -0.06 0.15 -0.04 3.95 3.40 1pkuA1 SER 56 HB3 -0.45 0.03 0.24 -0.04 3.93 3.72 1pkuA1 ASP 57 H -0.19 0.04 -0.84 -0.55 8.40 6.85 1pkuA1 ASP 57 HA -0.16 0.23 0.96 -0.75 4.63 4.90 1pkuA1 ASP 57 HB2 -0.10 -0.01 -0.02 -0.04 2.71 2.54 1pkuA1 ASP 57 HB3 -0.09 -0.02 0.14 -0.04 2.70 2.69 1pkuA1 LYS 58 H -0.15 0.72 0.14 -0.55 8.42 8.57 1pkuA1 LYS 58 HA -0.26 0.21 0.85 -0.75 4.32 4.37 1pkuA1 LYS 58 HB2 -0.32 -0.00 0.15 -0.04 1.87 1.67 1pkuA1 LYS 58 HB3 -1.09 -0.07 0.10 -0.04 1.79 0.69 1pkuA1 LYS 58 HG2 -0.09 -0.05 0.02 -0.04 1.46 1.31 1pkuA1 LYS 58 HG3 0.04 -0.01 0.08 -0.04 1.46 1.53 1pkuA1 LYS 58 HD2 -0.16 -0.03 0.04 -0.04 1.69 1.50 1pkuA1 LYS 58 HD3 -0.13 0.07 -0.05 -0.04 1.68 1.53 1pkuA1 LYS 58 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1pkuA1 LYS 58 HE3 0.07 -0.00 0.03 -0.04 2.99 3.04 1pkuA1 PRO 59 HA -0.08 0.11 0.40 -0.51 4.44 4.36 1pkuA1 PRO 59 HB2 -0.14 -0.01 0.04 -0.04 2.28 2.14 1pkuA1 PRO 59 HB3 -0.06 0.04 0.10 -0.04 2.02 2.07 1pkuA1 PRO 59 HG2 -0.11 0.04 0.10 -0.04 2.03 2.02 1pkuA1 PRO 59 HG3 -0.10 0.09 0.11 -0.04 2.03 2.08 1pkuA1 PRO 59 HD2 -0.47 0.07 0.23 -0.04 3.68 3.46 1pkuA1 PRO 59 HD3 -0.22 0.26 0.32 -0.04 3.65 3.97 1pkuA1 PHE 60 H -0.93 0.10 -0.33 -0.55 8.34 6.63 1pkuA1 PHE 60 HA 0.02 0.19 0.80 -0.75 4.62 4.87 1pkuA1 PHE 60 HB2 -0.02 -0.03 0.10 -0.04 3.15 3.17 1pkuA1 PHE 60 HB3 0.01 0.04 0.02 -0.04 3.06 3.08 1pkuA1 PHE 60 HD2 0.02 0.03 -0.21 -0.04 7.28 7.08 1pkuA1 PHE 60 HE2 0.04 0.03 -0.02 -0.04 7.38 7.39 1pkuA1 PHE 60 HZ 0.03 0.03 -0.00 -0.04 7.32 7.34 1pkuA1 PHE 61 H 0.13 0.56 -0.27 -0.55 8.34 8.21 1pkuA1 PHE 61 HA 0.07 0.00 0.32 -0.75 4.62 4.26 1pkuA1 PHE 61 HB2 -0.01 0.09 0.07 -0.04 3.15 3.26 1pkuA1 PHE 61 HB3 -0.02 0.13 0.08 -0.04 3.06 3.21 1pkuA1 PHE 61 HD2 0.05 0.01 -0.13 -0.04 7.28 7.16 1pkuA1 PHE 61 HE2 0.10 -0.03 -0.19 -0.04 7.38 7.22 1pkuA1 PHE 61 HZ 0.06 -0.01 -0.03 -0.04 7.32 7.29 1pkuA1 PRO 62 HA -0.24 0.04 0.36 -0.51 4.44 4.09 1pkuA1 PRO 62 HB2 0.02 0.04 -0.01 -0.04 2.28 2.28 1pkuA1 PRO 62 HB3 -0.00 0.03 0.04 -0.04 2.02 2.05 1pkuA1 PRO 62 HG2 0.08 0.09 0.03 -0.04 2.03 2.18 1pkuA1 PRO 62 HG3 0.15 0.04 0.02 -0.04 2.03 2.20 1pkuA1 PRO 62 HD2 0.10 0.23 -0.14 -0.04 3.68 3.83 1pkuA1 PRO 62 HD3 0.32 0.19 0.05 -0.04 3.65 4.18 1pkuA1 GLY 63 H 0.02 0.21 -0.40 -0.55 8.43 7.71 1pkuA1 GLY 63 HA2 0.00 0.04 0.48 -0.51 4.01 4.03 1pkuA1 GLY 63 HA3 0.01 0.06 0.29 -0.51 4.01 3.86 1pkuA1 LEU 64 H -0.09 0.58 -0.04 -0.55 8.37 8.28 1pkuA1 LEU 64 HA -0.14 -0.00 0.42 -0.75 4.35 3.87 1pkuA1 LEU 64 HB2 -0.24 0.15 0.17 -0.04 1.64 1.68 1pkuA1 LEU 64 HB3 -1.06 -0.00 -0.08 -0.04 1.64 0.46 1pkuA1 LEU 64 HG -0.56 -0.02 -0.00 -0.04 1.64 1.01 1pkuA1 LEU 64 HD13 -0.18 -0.00 -0.03 -0.04 0.93 0.69 1pkuA1 LEU 64 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.66 1pkuA1 VAL 65 H -0.30 0.43 -0.31 -0.55 8.24 7.51 1pkuA1 VAL 65 HA 0.02 0.04 0.38 -0.75 4.13 3.81 1pkuA1 VAL 65 HB -0.28 0.07 0.08 -0.04 2.12 1.94 1pkuA1 VAL 65 HG13 -0.07 -0.03 -0.21 -0.04 0.97 0.62 1pkuA1 VAL 65 HG23 -0.73 0.05 -0.20 -0.04 0.95 0.03 1pkuA1 GLU 66 H -0.07 0.67 0.01 -0.55 8.60 8.66 1pkuA1 GLU 66 HA -0.01 -0.01 0.33 -0.75 4.29 3.84 1pkuA1 GLU 66 HB2 -0.01 0.20 0.20 -0.04 2.09 2.44 1pkuA1 GLU 66 HB3 0.04 0.02 0.10 -0.04 1.99 2.10 1pkuA1 GLU 66 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 1pkuA1 GLU 66 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.30 1pkuA1 TYR 67 H 0.12 0.56 -0.22 -0.55 8.29 8.20 1pkuA1 TYR 67 HA 0.01 0.02 0.42 -0.75 4.56 4.25 1pkuA1 TYR 67 HB2 -0.01 0.05 0.13 -0.04 3.06 3.19 1pkuA1 TYR 67 HB3 -0.00 0.05 0.14 -0.04 2.98 3.12 1pkuA1 TYR 67 HD2 0.04 0.01 -0.00 -0.04 7.15 7.15 1pkuA1 TYR 67 HE2 0.04 -0.05 -0.02 -0.04 6.85 6.78 1pkuA1 ILE 68 H 0.14 0.39 -0.08 -0.55 8.25 8.16 1pkuA1 ILE 68 HA -0.12 -0.02 0.35 -0.75 4.18 3.64 1pkuA1 ILE 68 HB 0.17 0.04 -0.00 -0.04 1.89 2.06 1pkuA1 ILE 68 HG12 0.28 0.59 0.27 -0.04 1.49 2.59 1pkuA1 ILE 68 HG13 0.73 -0.09 0.05 -0.04 1.21 1.86 1pkuA1 ILE 68 HG23 0.14 -0.03 0.05 -0.04 0.93 1.05 1pkuA1 ILE 68 HD13 0.38 -0.06 0.01 -0.04 0.88 1.17 1pkuA1 ILE 69 H -0.04 0.27 -0.95 -0.55 8.25 6.98 1pkuA1 ILE 69 HA -0.02 0.14 0.86 -0.75 4.18 4.40 1pkuA1 ILE 69 HB -0.02 0.21 0.08 -0.04 1.89 2.12 1pkuA1 ILE 69 HG12 0.01 0.02 -0.25 -0.04 1.49 1.22 1pkuA1 ILE 69 HG13 0.02 0.30 -0.11 -0.04 1.21 1.37 1pkuA1 ILE 69 HG23 -0.02 0.00 0.07 -0.04 0.93 0.94 1pkuA1 ILE 69 HD13 -0.01 -0.08 -0.09 -0.04 0.88 0.66 1pkuA1 SER 70 H -0.14 0.65 0.11 -0.55 8.46 8.53 1pkuA1 SER 70 HA -0.05 0.05 0.53 -0.75 4.49 4.26 1pkuA1 SER 70 HB2 -0.03 -0.09 0.22 -0.04 3.95 4.01 1pkuA1 SER 70 HB3 -0.04 0.02 0.18 -0.04 3.93 4.05 1pkuA1 GLY 71 H -0.10 0.26 -0.53 -0.55 8.43 7.52 1pkuA1 GLY 71 HA2 -0.05 0.04 0.44 -0.51 4.01 3.93 1pkuA1 GLY 71 HA3 -0.07 0.01 0.37 -0.51 4.01 3.81 1pkuA1 PRO 72 HA -0.20 0.18 0.64 -0.51 4.44 4.56 1pkuA1 PRO 72 HB2 -1.22 0.02 -0.00 -0.04 2.28 1.03 1pkuA1 PRO 72 HB3 -0.52 -0.04 -0.04 -0.04 2.02 1.38 1pkuA1 PRO 72 HG2 0.10 0.00 0.02 -0.04 2.03 2.11 1pkuA1 PRO 72 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 1pkuA1 PRO 72 HD2 -0.00 0.10 0.22 -0.04 3.68 3.96 1pkuA1 PRO 72 HD3 -0.07 0.10 0.14 -0.04 3.65 3.78 1pkuA1 VAL 73 H -0.17 0.59 0.46 -0.55 8.24 8.57 1pkuA1 VAL 73 HA 0.07 0.21 0.78 -0.75 4.13 4.43 1pkuA1 VAL 73 HB 0.03 0.03 0.03 -0.04 2.12 2.16 1pkuA1 VAL 73 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.83 1pkuA1 VAL 73 HG23 0.16 -0.01 -0.08 -0.04 0.95 0.97 1pkuA1 VAL 74 H 0.07 0.49 0.29 -0.55 8.24 8.54 1pkuA1 VAL 74 HA 0.19 0.32 1.14 -0.75 4.13 5.03 1pkuA1 VAL 74 HB 0.07 -0.09 0.22 -0.04 2.12 2.28 1pkuA1 VAL 74 HG13 0.11 0.01 -0.16 -0.04 0.97 0.88 1pkuA1 VAL 74 HG23 0.22 -0.00 -0.08 -0.04 0.95 1.04 1pkuA1 ALA 75 H 0.12 0.59 0.32 -0.55 8.40 8.88 1pkuA1 ALA 75 HA -0.30 0.13 0.92 -0.75 4.34 4.33 1pkuA1 ALA 75 HB3 0.13 0.00 0.01 -0.04 1.41 1.52 1pkuA1 MET 76 H -0.34 0.46 0.31 -0.55 8.47 8.35 1pkuA1 MET 76 HA 0.02 0.26 0.83 -0.75 4.52 4.89 1pkuA1 MET 76 HB2 0.08 0.04 0.06 -0.04 2.15 2.29 1pkuA1 MET 76 HB3 -0.13 -0.02 0.13 -0.04 2.03 1.96 1pkuA1 MET 76 HG2 0.04 0.04 0.03 -0.04 2.63 2.70 1pkuA1 MET 76 HG3 0.05 -0.11 -0.61 -0.04 2.56 1.86 1pkuA1 MET 76 HE3 0.01 0.00 -0.15 -0.04 2.10 1.92 1pkuA1 VAL 77 H -0.38 0.46 0.34 -0.55 8.24 8.11 1pkuA1 VAL 77 HA -0.02 0.22 0.94 -0.75 4.13 4.52 1pkuA1 VAL 77 HB -0.41 -0.07 0.04 -0.04 2.12 1.63 1pkuA1 VAL 77 HG13 -0.08 -0.00 -0.19 -0.04 0.97 0.66 1pkuA1 VAL 77 HG23 -0.25 0.01 -0.25 -0.04 0.95 0.42 1pkuA1 TRP 78 H 0.14 0.47 0.30 -0.55 7.97 8.34 1pkuA1 TRP 78 HA 0.02 0.33 1.14 -0.75 4.62 5.35 1pkuA1 TRP 78 HB2 -0.19 -0.03 0.03 -0.04 3.23 3.00 1pkuA1 TRP 78 HB3 -0.05 0.06 -0.09 -0.04 3.23 3.10 1pkuA1 TRP 78 HD1 -0.36 -0.03 -0.21 -0.04 7.22 6.58 1pkuA1 TRP 78 HE1 -0.30 0.01 -0.11 -0.04 10.20 9.76 1pkuA1 TRP 78 HE3 0.31 -0.00 -0.52 -0.04 7.59 7.33 1pkuA1 TRP 78 HZ2 0.02 -0.03 -0.05 -0.04 7.44 7.34 1pkuA1 TRP 78 HZ3 0.30 0.24 -0.35 -0.04 7.13 7.28 1pkuA1 TRP 78 HH2 0.17 0.02 -0.09 -0.04 7.19 7.24 1pkuA1 GLU 79 H 0.25 0.72 0.37 -0.55 8.60 9.40 1pkuA1 GLU 79 HA 0.04 0.34 1.13 -0.75 4.29 5.05 1pkuA1 GLU 79 HB2 0.07 -0.05 -0.11 -0.04 2.09 1.96 1pkuA1 GLU 79 HB3 0.20 -0.02 0.11 -0.04 1.99 2.24 1pkuA1 GLU 79 HG2 0.12 -0.02 -0.19 -0.04 2.34 2.21 1pkuA1 GLU 79 HG3 0.06 0.21 -0.16 -0.04 2.34 2.41 1pkuA1 GLY 80 H 0.05 0.48 0.14 -0.55 8.43 8.55 1pkuA1 GLY 80 HA2 0.18 0.09 0.34 -0.51 4.01 4.11 1pkuA1 GLY 80 HA3 0.46 0.15 0.51 -0.51 4.01 4.62 1pkuA1 LYS 81 H 0.46 0.20 0.11 -0.55 8.42 8.64 1pkuA1 LYS 81 HA 0.14 0.12 0.48 -0.75 4.32 4.30 1pkuA1 LYS 81 HB2 0.37 0.04 0.17 -0.04 1.87 2.41 1pkuA1 LYS 81 HB3 0.20 0.05 0.15 -0.04 1.79 2.15 1pkuA1 LYS 81 HG2 0.10 -0.03 -0.20 -0.04 1.46 1.29 1pkuA1 LYS 81 HG3 0.10 0.00 0.07 -0.04 1.46 1.59 1pkuA1 LYS 81 HD2 0.13 0.02 0.04 -0.04 1.69 1.84 1pkuA1 LYS 81 HD3 0.05 0.04 -0.00 -0.04 1.68 1.73 1pkuA1 LYS 81 HE2 0.06 -0.02 0.02 -0.04 2.99 3.00 1pkuA1 LYS 81 HE3 0.04 0.02 0.00 -0.04 2.99 3.01 1pkuA1 ASP 82 H 0.08 0.14 0.23 -0.55 8.40 8.30 1pkuA1 ASP 82 HA 0.05 -0.10 0.32 -0.75 4.63 4.14 1pkuA1 ASP 82 HB2 0.07 0.02 -0.26 -0.04 2.71 2.50 1pkuA1 ASP 82 HB3 0.12 0.24 0.12 -0.04 2.70 3.13 1pkuA1 VAL 83 H -0.02 0.30 -0.19 -0.55 8.24 7.77 1pkuA1 VAL 83 HA -0.53 0.18 0.09 -0.75 4.13 3.11 1pkuA1 VAL 83 HB -0.11 -0.14 -0.30 -0.04 2.12 1.54 1pkuA1 VAL 83 HG13 -0.43 0.07 -0.30 -0.04 0.97 0.27 1pkuA1 VAL 83 HG23 -0.16 0.08 -0.17 -0.04 0.95 0.66 1pkuA1 VAL 84 H -0.03 0.05 -0.22 -0.55 8.24 7.50 1pkuA1 VAL 84 HA -0.01 0.11 0.24 -0.75 4.13 3.71 1pkuA1 VAL 84 HB 0.01 -0.09 0.02 -0.04 2.12 2.02 1pkuA1 VAL 84 HG13 0.01 -0.01 -0.41 -0.04 0.97 0.52 1pkuA1 VAL 84 HG23 0.02 -0.02 -0.09 -0.04 0.95 0.82 1pkuA1 ALA 85 H 0.01 0.04 -0.16 -0.55 8.40 7.75 1pkuA1 ALA 85 HA -0.00 0.10 0.34 -0.75 4.34 4.03 1pkuA1 ALA 85 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1pkuA1 THR 86 H 0.03 0.45 -0.29 -0.55 8.28 7.93 1pkuA1 THR 86 HA 0.02 0.03 0.49 -0.75 4.39 4.18 1pkuA1 THR 86 HB 0.21 0.17 0.05 -0.04 4.32 4.71 1pkuA1 THR 86 HG23 0.09 -0.01 -0.05 -0.04 1.22 1.21 1pkuA1 GLY 87 H 0.01 0.48 -0.39 -0.55 8.43 7.98 1pkuA1 GLY 87 HA2 0.08 0.01 0.40 -0.51 4.01 3.99 1pkuA1 GLY 87 HA3 0.07 0.08 0.27 -0.51 4.01 3.92 1pkuA1 ARG 88 H -0.01 0.40 -0.14 -0.55 8.46 8.17 1pkuA1 ARG 88 HA -0.03 0.03 0.32 -0.75 4.34 3.91 1pkuA1 ARG 88 HB2 -0.01 0.11 0.17 -0.04 1.90 2.13 1pkuA1 ARG 88 HB3 -0.02 -0.05 -0.03 -0.04 1.80 1.65 1pkuA1 ARG 88 HG2 -0.03 0.11 -0.01 -0.04 1.67 1.69 1pkuA1 ARG 88 HG3 -0.02 -0.12 -0.03 -0.04 1.67 1.46 1pkuA1 ARG 88 HD2 -0.02 -0.07 0.02 -0.04 3.22 3.11 1pkuA1 ARG 88 HD3 -0.04 -0.00 0.01 -0.04 3.22 3.16 1pkuA1 ARG 89 H -0.02 0.33 -0.40 -0.55 8.46 7.81 1pkuA1 ARG 89 HA -0.04 -0.02 0.37 -0.75 4.34 3.90 1pkuA1 ARG 89 HB2 -0.04 0.14 0.14 -0.04 1.90 2.10 1pkuA1 ARG 89 HB3 -0.04 -0.03 -0.03 -0.04 1.80 1.66 1pkuA1 ARG 89 HG2 -0.02 -0.07 -0.01 -0.04 1.67 1.53 1pkuA1 ARG 89 HG3 -0.02 0.29 0.08 -0.04 1.67 1.99 1pkuA1 ARG 89 HD2 -0.00 -0.09 -0.18 -0.04 3.22 2.90 1pkuA1 ARG 89 HD3 -0.02 0.05 0.02 -0.04 3.22 3.22 1pkuA1 ILE 90 H -0.07 0.67 -0.03 -0.55 8.25 8.28 1pkuA1 ILE 90 HA -0.13 0.03 0.34 -0.75 4.18 3.67 1pkuA1 ILE 90 HB -0.20 0.04 0.14 -0.04 1.89 1.83 1pkuA1 ILE 90 HG12 -0.21 -0.02 0.01 -0.04 1.49 1.23 1pkuA1 ILE 90 HG13 -0.13 0.22 0.11 -0.04 1.21 1.37 1pkuA1 ILE 90 HG23 -0.35 -0.02 -0.17 -0.04 0.93 0.34 1pkuA1 ILE 90 HD13 -0.44 -0.03 -0.10 -0.04 0.88 0.28 1pkuA1 ILE 91 H -0.03 0.66 -0.18 -0.55 8.25 8.16 1pkuA1 ILE 91 HA -0.01 -0.11 0.40 -0.75 4.18 3.71 1pkuA1 ILE 91 HB -0.02 0.11 0.09 -0.04 1.89 2.02 1pkuA1 ILE 91 HG12 0.07 -0.09 -0.10 -0.04 1.49 1.32 1pkuA1 ILE 91 HG13 0.11 0.05 0.01 -0.04 1.21 1.34 1pkuA1 ILE 91 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.69 1pkuA1 ILE 91 HD13 -0.01 -0.04 -0.32 -0.04 0.88 0.47 1pkuA1 GLY 92 H -0.05 0.52 -0.15 -0.55 8.43 8.21 1pkuA1 GLY 92 HA2 -0.06 0.04 0.34 -0.51 4.01 3.81 1pkuA1 GLY 92 HA3 -0.07 0.05 0.89 -0.51 4.01 4.37 1pkuA1 ALA 93 H -0.09 0.01 0.12 -0.55 8.40 7.89 1pkuA1 ALA 93 HA -0.08 0.03 0.35 -0.75 4.34 3.89 1pkuA1 ALA 93 HB3 -0.13 0.00 -0.09 -0.04 1.41 1.16 1pkuA1 THR 94 H -0.11 0.07 0.11 -0.55 8.28 7.80 1pkuA1 THR 94 HA -0.09 0.13 0.31 -0.75 4.39 3.99 1pkuA1 THR 94 HB -0.14 -0.09 0.10 -0.04 4.32 4.16 1pkuA1 THR 94 HG23 -0.11 -0.01 -0.12 -0.04 1.22 0.95 1pkuA1 ARG 95 H -0.33 0.02 -0.25 -0.55 8.46 7.36 1pkuA1 ARG 95 HA -0.62 0.11 0.54 -0.75 4.34 3.61 1pkuA1 ARG 95 HB2 -0.89 -0.01 -0.00 -0.04 1.90 0.95 1pkuA1 ARG 95 HB3 -2.57 0.01 -0.07 -0.04 1.80 -0.88 1pkuA1 ARG 95 HG2 -0.60 -0.00 -0.03 -0.04 1.67 0.99 1pkuA1 ARG 95 HG3 -0.37 -0.07 -0.05 -0.04 1.67 1.14 1pkuA1 ARG 95 HD2 -0.27 0.01 -0.03 -0.04 3.22 2.88 1pkuA1 ARG 95 HD3 -0.28 0.04 -0.05 -0.04 3.22 2.89 1pkuA1 PRO 96 HA -0.11 0.07 0.19 -0.51 4.44 4.08 1pkuA1 PRO 96 HB2 0.14 0.07 -0.31 -0.04 2.28 2.13 1pkuA1 PRO 96 HB3 0.04 0.36 -0.23 -0.04 2.02 2.14 1pkuA1 PRO 96 HG2 0.05 -0.06 -0.47 -0.04 2.03 1.51 1pkuA1 PRO 96 HG3 -0.03 0.09 -0.10 -0.04 2.03 1.95 1pkuA1 PRO 96 HD2 -0.18 -0.07 -0.17 -0.04 3.68 3.23 1pkuA1 PRO 96 HD3 -0.20 0.39 0.10 -0.04 3.65 3.90 1pkuA1 TRP 97 H -0.08 0.07 -0.31 -0.55 7.97 7.10 1pkuA1 TRP 97 HA -0.01 0.21 0.36 -0.75 4.62 4.43 1pkuA1 TRP 97 HB2 -0.00 0.01 0.15 -0.04 3.23 3.34 1pkuA1 TRP 97 HB3 -0.00 0.06 0.08 -0.04 3.23 3.33 1pkuA1 TRP 97 HD1 -0.00 0.03 -0.14 -0.04 7.22 7.06 1pkuA1 TRP 97 HE1 -0.00 -0.02 -0.08 -0.04 10.20 10.06 1pkuA1 TRP 97 HE3 -0.00 0.30 0.09 -0.04 7.59 7.93 1pkuA1 TRP 97 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.37 1pkuA1 TRP 97 HZ3 -0.01 -0.16 0.14 -0.04 7.13 7.06 1pkuA1 TRP 97 HH2 -0.01 -0.06 0.03 -0.04 7.19 7.11 1pkuA1 GLU 98 H -0.36 0.44 -0.79 -0.55 8.60 7.34 1pkuA1 GLU 98 HA -0.04 0.18 0.81 -0.75 4.29 4.48 1pkuA1 GLU 98 HB2 -0.47 -0.03 -0.06 -0.04 2.09 1.50 1pkuA1 GLU 98 HB3 -0.17 -0.07 -0.00 -0.04 1.99 1.71 1pkuA1 GLU 98 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 1pkuA1 GLU 98 HG3 -0.15 0.01 -0.22 -0.04 2.34 1.94 1pkuA1 ALA 99 H -0.14 0.35 -0.02 -0.55 8.40 8.04 1pkuA1 ALA 99 HA -0.09 -0.12 0.59 -0.75 4.34 3.97 1pkuA1 ALA 99 HB3 -0.09 0.08 0.03 -0.04 1.41 1.39 1pkuA1 ALA 100 H -0.06 0.01 0.19 -0.55 8.40 7.99 1pkuA1 ALA 100 HA -0.03 0.12 0.42 -0.75 4.34 4.09 1pkuA1 ALA 100 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 1pkuA1 PRO 101 HA -0.05 0.06 0.38 -0.51 4.44 4.32 1pkuA1 PRO 101 HB2 -0.03 -0.00 0.01 -0.04 2.28 2.21 1pkuA1 PRO 101 HB3 -0.03 0.05 0.09 -0.04 2.02 2.08 1pkuA1 PRO 101 HG2 -0.02 -0.00 0.08 -0.04 2.03 2.05 1pkuA1 PRO 101 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 1pkuA1 PRO 101 HD2 -0.03 0.06 0.18 -0.04 3.68 3.85 1pkuA1 PRO 101 HD3 -0.02 0.12 0.23 -0.04 3.65 3.93 1pkuA1 GLY 102 H -0.09 0.16 0.09 -0.55 8.43 8.04 1pkuA1 GLY 102 HA2 -0.09 -0.03 0.33 -0.51 4.01 3.70 1pkuA1 GLY 102 HA3 -0.08 0.17 0.78 -0.51 4.01 4.36 1pkuA1 THR 103 H -0.10 0.43 -0.17 -0.55 8.28 7.89 1pkuA1 THR 103 HA -0.12 0.27 0.67 -0.75 4.39 4.45 1pkuA1 THR 103 HB -0.09 0.16 -0.27 -0.04 4.32 4.08 1pkuA1 THR 103 HG23 -0.08 -0.00 -0.02 -0.04 1.22 1.08 1pkuA1 ILE 104 H -0.11 0.61 0.32 -0.55 8.25 8.52 1pkuA1 ILE 104 HA -0.34 0.04 0.41 -0.75 4.18 3.54 1pkuA1 ILE 104 HB -0.01 0.10 0.20 -0.04 1.89 2.15 1pkuA1 ILE 104 HG12 -0.02 -0.02 -0.03 -0.04 1.49 1.37 1pkuA1 ILE 104 HG13 -0.08 0.16 -0.03 -0.04 1.21 1.22 1pkuA1 ILE 104 HG23 0.18 -0.03 -0.15 -0.04 0.93 0.90 1pkuA1 ILE 104 HD13 0.10 -0.03 -0.09 -0.04 0.88 0.83 1pkuA1 ARG 105 H -0.06 0.70 0.14 -0.55 8.46 8.68 1pkuA1 ARG 105 HA 0.02 -0.01 0.51 -0.75 4.34 4.11 1pkuA1 ARG 105 HB2 -0.06 0.02 0.04 -0.04 1.90 1.86 1pkuA1 ARG 105 HB3 -0.05 -0.08 -0.05 -0.04 1.80 1.58 1pkuA1 ARG 105 HG2 0.01 -0.03 0.04 -0.04 1.67 1.64 1pkuA1 ARG 105 HG3 -0.01 0.02 0.00 -0.04 1.67 1.64 1pkuA1 ARG 105 HD2 -0.06 0.16 -0.39 -0.04 3.22 2.89 1pkuA1 ARG 105 HD3 -0.07 0.01 -0.09 -0.04 3.22 3.03 1pkuA1 ALA 106 H -0.09 0.10 -0.42 -0.55 8.40 7.44 1pkuA1 ALA 106 HA -0.03 0.21 0.42 -0.75 4.34 4.19 1pkuA1 ALA 106 HB3 -0.07 -0.05 -0.20 -0.04 1.41 1.05 1pkuA1 ASP 107 H -0.21 0.30 -0.32 -0.55 8.40 7.63 1pkuA1 ASP 107 HA -0.05 0.15 0.79 -0.75 4.63 4.77 1pkuA1 ASP 107 HB2 -0.75 0.07 0.00 -0.04 2.71 1.99 1pkuA1 ASP 107 HB3 -0.23 -0.06 0.05 -0.04 2.70 2.42 1pkuA1 TYR 108 H -0.03 0.24 -0.10 -0.55 8.29 7.85 1pkuA1 TYR 108 HA 0.02 0.22 1.07 -0.75 4.56 5.12 1pkuA1 TYR 108 HB2 0.01 0.14 0.02 -0.04 3.06 3.19 1pkuA1 TYR 108 HB3 0.02 -0.10 0.02 -0.04 2.98 2.88 1pkuA1 TYR 108 HD2 0.01 0.16 -0.24 -0.04 7.15 7.04 1pkuA1 TYR 108 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.68 1pkuA1 ALA 109 H 0.09 0.39 0.11 -0.55 8.40 8.44 1pkuA1 ALA 109 HA 0.10 0.18 1.05 -0.75 4.34 4.91 1pkuA1 ALA 109 HB3 0.06 0.00 0.08 -0.04 1.41 1.51 1pkuA1 VAL 110 H 0.09 0.04 0.23 -0.55 8.24 8.04 1pkuA1 VAL 110 HA 0.15 0.29 0.98 -0.75 4.13 4.79 1pkuA1 VAL 110 HB 0.09 -0.03 0.01 -0.04 2.12 2.15 1pkuA1 VAL 110 HG13 0.07 0.03 -0.16 -0.04 0.97 0.87 1pkuA1 VAL 110 HG23 0.07 -0.00 0.05 -0.04 0.95 1.02 1pkuA1 GLU 111 H 0.10 0.12 0.19 -0.55 8.60 8.46 1pkuA1 GLU 111 HA 0.39 0.24 0.99 -0.75 4.29 5.16 1pkuA1 GLU 111 HB2 0.07 0.02 0.00 -0.04 2.09 2.15 1pkuA1 GLU 111 HB3 0.12 -0.13 0.05 -0.04 1.99 2.00 1pkuA1 GLU 111 HG2 0.13 0.13 -0.13 -0.04 2.34 2.43 1pkuA1 GLU 111 HG3 0.08 0.02 -0.14 -0.04 2.34 2.25 1pkuA1 VAL 112 H 0.20 0.15 0.14 -0.55 8.24 8.18 1pkuA1 VAL 112 HA -0.06 0.30 0.43 -0.75 4.13 4.04 1pkuA1 VAL 112 HB 0.02 -0.05 0.09 -0.04 2.12 2.13 1pkuA1 VAL 112 HG13 -0.08 0.03 -0.14 -0.04 0.97 0.74 1pkuA1 VAL 112 HG23 -0.16 0.03 -0.01 -0.04 0.95 0.77 1pkuA1 GLY 113 H -0.00 0.08 -0.10 -0.55 8.43 7.86 1pkuA1 GLY 113 HA2 -0.14 0.10 0.37 -0.51 4.01 3.83 1pkuA1 GLY 113 HA3 -0.12 0.02 0.28 -0.51 4.01 3.68 1pkuA1 ARG 114 H -0.03 0.25 -1.13 -0.55 8.46 7.00 1pkuA1 ARG 114 HA -0.04 0.04 0.47 -0.75 4.34 4.05 1pkuA1 ARG 114 HB2 0.01 -0.07 -0.01 -0.04 1.90 1.78 1pkuA1 ARG 114 HB3 0.05 0.00 0.16 -0.04 1.80 1.97 1pkuA1 ARG 114 HG2 -0.07 -0.01 0.17 -0.04 1.67 1.73 1pkuA1 ARG 114 HG3 -0.15 0.00 -0.54 -0.04 1.67 0.94 1pkuA1 ARG 114 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 1pkuA1 ARG 114 HD3 0.08 -0.00 0.01 -0.04 3.22 3.27 1pkuA1 ASN 115 H 0.01 0.24 -0.03 -0.55 8.53 8.20 1pkuA1 ASN 115 HA 0.03 0.18 0.80 -0.75 4.76 5.02 1pkuA1 ASN 115 HB2 -0.01 0.05 0.23 -0.04 2.88 3.11 1pkuA1 ASN 115 HB3 -0.03 0.07 0.18 -0.04 2.79 2.97 1pkuA1 ASN 115 HD21 0.02 -0.09 0.05 -0.04 7.03 6.97 1pkuA1 ASN 115 HD22 -0.02 0.09 0.10 -0.04 7.74 7.87 1pkuA1 VAL 116 H 0.08 0.03 -0.55 -0.55 8.24 7.25 1pkuA1 VAL 116 HA 0.10 -0.14 0.20 -0.75 4.13 3.54 1pkuA1 VAL 116 HB 0.10 0.19 -0.33 -0.04 2.12 2.05 1pkuA1 VAL 116 HG13 0.09 -0.02 -0.10 -0.04 0.97 0.89 1pkuA1 VAL 116 HG23 0.10 0.02 -0.26 -0.04 0.95 0.77 1pkuA1 ILE 117 H 0.07 0.64 -0.10 -0.55 8.25 8.31 1pkuA1 ILE 117 HA 0.06 -0.01 0.88 -0.75 4.18 4.36 1pkuA1 ILE 117 HB 0.06 0.02 -0.20 -0.04 1.89 1.72 1pkuA1 ILE 117 HG12 -0.01 0.02 -0.24 -0.04 1.49 1.22 1pkuA1 ILE 117 HG13 -0.03 0.23 0.01 -0.04 1.21 1.38 1pkuA1 ILE 117 HG23 0.06 0.01 -0.10 -0.04 0.93 0.85 1pkuA1 ILE 117 HD13 0.00 -0.03 -0.15 -0.04 0.88 0.66 1pkuA1 HIS 118 H 0.06 0.77 0.42 -0.55 8.41 9.11 1pkuA1 HIS 118 HA 0.03 0.21 0.93 -0.75 4.63 5.05 1pkuA1 HIS 118 HB2 0.09 0.02 -0.04 -0.04 3.26 3.29 1pkuA1 HIS 118 HB3 -0.03 -0.03 0.07 -0.04 3.20 3.17 1pkuA1 HIS 118 HD2 -0.03 -0.06 -0.33 -0.04 6.97 6.50 1pkuA1 HIS 118 HE1 0.15 -0.03 -0.12 -0.04 7.75 7.70 1pkuA1 GLY 119 H -0.67 0.27 0.12 -0.55 8.43 7.60 1pkuA1 GLY 119 HA2 -0.28 0.23 0.87 -0.51 4.01 4.32 1pkuA1 GLY 119 HA3 -0.20 0.07 0.22 -0.51 4.01 3.59 1pkuA1 SER 120 H -0.04 0.42 0.19 -0.55 8.46 8.48 1pkuA1 SER 120 HA 0.09 0.02 0.38 -0.75 4.49 4.22 1pkuA1 SER 120 HB2 0.05 -0.01 0.11 -0.04 3.95 4.06 1pkuA1 SER 120 HB3 0.09 -0.10 0.05 -0.04 3.93 3.93 1pkuA1 ASP 121 H 0.05 0.06 0.19 -0.55 8.40 8.15 1pkuA1 ASP 121 HA -0.01 0.33 0.90 -0.75 4.63 5.10 1pkuA1 ASP 121 HB2 0.02 0.02 0.17 -0.04 2.71 2.87 1pkuA1 ASP 121 HB3 0.02 0.11 0.07 -0.04 2.70 2.86 1pkuA1 SER 122 H 0.04 0.13 -0.02 -0.55 8.46 8.06 1pkuA1 SER 122 HA 0.02 0.16 0.50 -0.75 4.49 4.42 1pkuA1 SER 122 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 1pkuA1 SER 122 HB3 0.02 0.31 -0.12 -0.04 3.93 4.10 1pkuA1 VAL 123 H 0.02 0.25 0.16 -0.55 8.24 8.13 1pkuA1 VAL 123 HA 0.03 0.11 0.45 -0.75 4.13 3.97 1pkuA1 VAL 123 HB 0.02 0.01 0.19 -0.04 2.12 2.30 1pkuA1 VAL 123 HG13 0.02 0.03 -0.05 -0.04 0.97 0.94 1pkuA1 VAL 123 HG23 0.02 0.02 0.12 -0.04 0.95 1.07 1pkuA1 ASP 124 H 0.03 0.12 -0.10 -0.55 8.40 7.89 1pkuA1 ASP 124 HA 0.03 0.13 0.46 -0.75 4.63 4.49 1pkuA1 ASP 124 HB2 0.02 -0.03 0.08 -0.04 2.71 2.74 1pkuA1 ASP 124 HB3 0.02 0.08 -0.00 -0.04 2.70 2.75 1pkuA1 ASN 125 H 0.04 0.06 -0.21 -0.55 8.53 7.87 1pkuA1 ASN 125 HA 0.04 0.12 0.51 -0.75 4.76 4.69 1pkuA1 ASN 125 HB2 0.05 -0.07 0.17 -0.04 2.88 2.99 1pkuA1 ASN 125 HB3 0.08 -0.02 0.06 -0.04 2.79 2.87 1pkuA1 ASN 125 HD21 0.04 0.09 0.01 -0.04 7.03 7.13 1pkuA1 ASN 125 HD22 0.06 -0.08 0.02 -0.04 7.74 7.69 1pkuA1 GLY 126 H 0.06 0.58 -0.09 -0.55 8.43 8.43 1pkuA1 GLY 126 HA2 0.13 -0.06 0.53 -0.51 4.01 4.10 1pkuA1 GLY 126 HA3 0.08 0.12 0.39 -0.51 4.01 4.10 1pkuA1 LYS 127 H 0.05 0.43 -0.13 -0.55 8.42 8.22 1pkuA1 LYS 127 HA 0.06 0.04 0.37 -0.75 4.32 4.03 1pkuA1 LYS 127 HB2 0.04 0.08 0.22 -0.04 1.87 2.16 1pkuA1 LYS 127 HB3 0.04 0.01 0.02 -0.04 1.79 1.81 1pkuA1 LYS 127 HG2 0.04 0.00 0.05 -0.04 1.46 1.50 1pkuA1 LYS 127 HG3 0.04 0.06 0.09 -0.04 1.46 1.61 1pkuA1 LYS 127 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.59 1pkuA1 LYS 127 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 1pkuA1 LYS 127 HE2 0.02 0.04 0.00 -0.04 2.99 3.01 1pkuA1 LYS 127 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.92 1pkuA1 LYS 128 H 0.04 0.38 -0.18 -0.55 8.42 8.11 1pkuA1 LYS 128 HA 0.04 0.06 0.42 -0.75 4.32 4.08 1pkuA1 LYS 128 HB2 0.03 0.04 0.24 -0.04 1.87 2.13 1pkuA1 LYS 128 HB3 0.01 0.01 -0.01 -0.04 1.79 1.77 1pkuA1 LYS 128 HG2 0.02 0.00 0.03 -0.04 1.46 1.47 1pkuA1 LYS 128 HG3 0.02 0.07 0.07 -0.04 1.46 1.59 1pkuA1 LYS 128 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 1pkuA1 LYS 128 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1pkuA1 LYS 128 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1pkuA1 LYS 128 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1pkuA1 GLU 129 H 0.05 0.66 0.05 -0.55 8.60 8.82 1pkuA1 GLU 129 HA 0.04 0.02 0.34 -0.75 4.29 3.93 1pkuA1 GLU 129 HB2 0.10 0.03 0.25 -0.04 2.09 2.44 1pkuA1 GLU 129 HB3 -0.28 -0.04 0.02 -0.04 1.99 1.65 1pkuA1 GLU 129 HG2 0.09 0.01 0.04 -0.04 2.34 2.44 1pkuA1 GLU 129 HG3 0.05 0.01 0.11 -0.04 2.34 2.46 1pkuA1 ILE 130 H 0.08 0.64 -0.29 -0.55 8.25 8.13 1pkuA1 ILE 130 HA 0.24 -0.02 0.36 -0.75 4.18 4.00 1pkuA1 ILE 130 HB 0.10 0.12 0.06 -0.04 1.89 2.13 1pkuA1 ILE 130 HG12 0.17 -0.06 -0.11 -0.04 1.49 1.45 1pkuA1 ILE 130 HG13 0.14 0.20 0.01 -0.04 1.21 1.52 1pkuA1 ILE 130 HG23 0.11 -0.00 -0.20 -0.04 0.93 0.81 1pkuA1 ILE 130 HD13 0.07 -0.04 -0.23 -0.04 0.88 0.63 1pkuA1 ALA 131 H 0.09 0.50 -0.11 -0.55 8.40 8.33 1pkuA1 ALA 131 HA 0.11 0.06 0.33 -0.75 4.34 4.09 1pkuA1 ALA 131 HB3 0.05 -0.00 0.11 -0.04 1.41 1.53 1pkuA1 LEU 132 H 0.11 0.39 -0.39 -0.55 8.37 7.93 1pkuA1 LEU 132 HA 0.05 0.07 0.52 -0.75 4.35 4.24 1pkuA1 LEU 132 HB2 0.05 0.05 -0.02 -0.04 1.64 1.67 1pkuA1 LEU 132 HB3 0.13 0.03 0.01 -0.04 1.64 1.77 1pkuA1 LEU 132 HG -0.07 -0.01 -0.08 -0.04 1.64 1.43 1pkuA1 LEU 132 HD13 -0.48 -0.02 -0.19 -0.04 0.93 0.20 1pkuA1 LEU 132 HD23 0.07 -0.01 0.02 -0.04 0.89 0.93 1pkuA1 TRP 133 H 0.35 0.44 -0.02 -0.55 7.97 8.19 1pkuA1 TRP 133 HA 0.02 0.14 0.74 -0.75 4.62 4.76 1pkuA1 TRP 133 HB2 -0.14 0.05 -0.00 -0.04 3.23 3.10 1pkuA1 TRP 133 HB3 -0.30 -0.06 -0.02 -0.04 3.23 2.81 1pkuA1 TRP 133 HD1 -0.43 0.23 0.06 -0.04 7.22 7.04 1pkuA1 TRP 133 HE1 -0.04 -0.03 -0.06 -0.04 10.20 10.04 1pkuA1 TRP 133 HE3 0.05 0.01 -0.05 -0.04 7.59 7.56 1pkuA1 TRP 133 HZ2 -0.71 -0.01 -0.09 -0.04 7.44 6.58 1pkuA1 TRP 133 HZ3 0.10 0.00 -0.13 -0.04 7.13 7.06 1pkuA1 TRP 133 HH2 -0.02 0.02 -0.10 -0.04 7.19 7.05 1pkuA1 PHE 134 H 0.29 0.49 -0.22 -0.55 8.34 8.34 1pkuA1 PHE 134 HA 0.11 0.14 0.82 -0.75 4.62 4.93 1pkuA1 PHE 134 HB2 0.12 0.11 0.06 -0.04 3.15 3.40 1pkuA1 PHE 134 HB3 0.09 0.04 0.03 -0.04 3.06 3.17 1pkuA1 PHE 134 HD2 0.16 0.06 -0.12 -0.04 7.28 7.34 1pkuA1 PHE 134 HE2 0.24 -0.05 -0.26 -0.04 7.38 7.28 1pkuA1 PHE 134 HZ 0.12 0.15 -0.44 -0.04 7.32 7.10 1pkuA1 PRO 135 HA 0.08 0.10 0.52 -0.51 4.44 4.63 1pkuA1 PRO 135 HB2 0.01 -0.04 0.01 -0.04 2.28 2.22 1pkuA1 PRO 135 HB3 0.02 0.16 0.11 -0.04 2.02 2.28 1pkuA1 PRO 135 HG2 -0.03 -0.06 0.01 -0.04 2.03 1.91 1pkuA1 PRO 135 HG3 -0.05 0.04 0.00 -0.04 2.03 1.98 1pkuA1 PRO 135 HD2 -0.06 0.19 -0.39 -0.04 3.68 3.39 1pkuA1 PRO 135 HD3 0.01 0.27 -0.49 -0.04 3.65 3.40 1pkuA1 GLU 136 H 0.06 0.13 -0.28 -0.55 8.60 7.96 1pkuA1 GLU 136 HA 0.04 0.04 0.28 -0.75 4.29 3.90 1pkuA1 GLU 136 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 1pkuA1 GLU 136 HB3 0.02 -0.05 0.06 -0.04 1.99 1.98 1pkuA1 GLU 136 HG2 0.13 0.22 -0.41 -0.04 2.34 2.24 1pkuA1 GLU 136 HG3 0.07 -0.06 -0.06 -0.04 2.34 2.26 1pkuA1 GLY 137 H 0.13 0.36 -0.83 -0.55 8.43 7.54 1pkuA1 GLY 137 HA2 0.08 -0.01 0.27 -0.51 4.01 3.84 1pkuA1 GLY 137 HA3 0.06 0.13 0.66 -0.51 4.01 4.35 1pkuA1 LEU 138 H 0.03 0.10 0.14 -0.55 8.37 8.10 1pkuA1 LEU 138 HA -0.02 0.20 0.96 -0.75 4.35 4.74 1pkuA1 LEU 138 HB2 -0.01 -0.03 -0.01 -0.04 1.64 1.55 1pkuA1 LEU 138 HB3 -0.07 0.15 0.14 -0.04 1.64 1.81 1pkuA1 LEU 138 HG 0.00 -0.06 -0.16 -0.04 1.64 1.38 1pkuA1 LEU 138 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.71 1pkuA1 LEU 138 HD23 -0.21 0.05 -0.29 -0.04 0.89 0.40 1pkuA1 ALA 139 H -0.03 0.66 0.34 -0.55 8.40 8.83 1pkuA1 ALA 139 HA 0.02 0.05 0.62 -0.75 4.34 4.28 1pkuA1 ALA 139 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 1pkuA1 GLU 140 H 0.06 0.15 0.18 -0.55 8.60 8.45 1pkuA1 GLU 140 HA 0.12 0.19 1.03 -0.75 4.29 4.87 1pkuA1 GLU 140 HB2 0.05 -0.03 0.14 -0.04 2.09 2.21 1pkuA1 GLU 140 HB3 0.04 -0.01 0.01 -0.04 1.99 1.98 1pkuA1 GLU 140 HG2 0.03 0.06 -0.25 -0.04 2.34 2.14 1pkuA1 GLU 140 HG3 0.03 0.07 -0.03 -0.04 2.34 2.37 1pkuA1 TRP 141 H 0.10 0.31 0.19 -0.55 7.97 8.02 1pkuA1 TRP 141 HA -0.06 0.06 0.43 -0.75 4.62 4.30 1pkuA1 TRP 141 HB2 -0.06 -0.02 0.06 -0.04 3.23 3.17 1pkuA1 TRP 141 HB3 -0.05 0.14 -0.19 -0.04 3.23 3.08 1pkuA1 TRP 141 HD1 -0.08 0.02 -0.22 -0.04 7.22 6.90 1pkuA1 TRP 141 HE1 -0.07 0.31 -0.03 -0.04 10.20 10.37 1pkuA1 TRP 141 HE3 -0.05 0.07 -0.22 -0.04 7.59 7.34 1pkuA1 TRP 141 HZ2 0.09 -0.09 0.05 -0.04 7.44 7.44 1pkuA1 TRP 141 HZ3 0.01 -0.07 -0.03 -0.04 7.13 7.00 1pkuA1 TRP 141 HH2 0.11 0.04 -0.01 -0.04 7.19 7.28 1pkuA1 ARG 142 H 0.07 0.23 0.13 -0.55 8.46 8.34 1pkuA1 ARG 142 HA -0.51 0.17 0.92 -0.75 4.34 4.17 1pkuA1 ARG 142 HB2 -0.08 -0.03 0.11 -0.04 1.90 1.86 1pkuA1 ARG 142 HB3 -0.17 0.07 -0.09 -0.04 1.80 1.57 1pkuA1 ARG 142 HG2 -0.26 0.04 0.02 -0.04 1.67 1.44 1pkuA1 ARG 142 HG3 -0.13 -0.03 -0.12 -0.04 1.67 1.35 1pkuA1 ARG 142 HD2 -0.10 -0.01 -0.03 -0.04 3.22 3.04 1pkuA1 ARG 142 HD3 -0.18 0.03 -0.03 -0.04 3.22 3.00 1pkuA1 SER 143 H -0.85 0.18 0.10 -0.55 8.46 7.35 1pkuA1 SER 143 HA -0.08 0.10 0.57 -0.75 4.49 4.32 1pkuA1 SER 143 HB2 -0.83 0.11 0.06 -0.04 3.95 3.25 1pkuA1 SER 143 HB3 -0.36 0.03 0.12 -0.04 3.93 3.68 1pkuA1 ASN 144 H 0.15 0.19 0.22 -0.55 8.53 8.54 1pkuA1 ASN 144 HA 0.07 0.13 0.49 -0.75 4.76 4.70 1pkuA1 ASN 144 HB2 0.14 -0.02 0.15 -0.04 2.88 3.11 1pkuA1 ASN 144 HB3 0.13 0.04 0.05 -0.04 2.79 2.97 1pkuA1 ASN 144 HD21 0.07 0.01 0.03 -0.04 7.03 7.10 1pkuA1 ASN 144 HD22 0.09 0.01 0.04 -0.04 7.74 7.83 1pkuA1 LEU 145 H 0.18 0.05 -0.18 -0.55 8.37 7.88 1pkuA1 LEU 145 HA 0.35 0.16 0.49 -0.75 4.35 4.60 1pkuA1 LEU 145 HB2 0.22 0.01 -0.00 -0.04 1.64 1.83 1pkuA1 LEU 145 HB3 0.23 0.07 0.07 -0.04 1.64 1.97 1pkuA1 LEU 145 HG 0.18 -0.09 -0.01 -0.04 1.64 1.67 1pkuA1 LEU 145 HD13 0.13 0.03 -0.01 -0.04 0.93 1.03 1pkuA1 LEU 145 HD23 0.16 0.02 -0.03 -0.04 0.89 1.00 1pkuA1 HIS 146 H 0.20 0.36 -0.75 -0.55 8.41 7.67 1pkuA1 HIS 146 HA 0.30 0.03 0.31 -0.75 4.63 4.52 1pkuA1 HIS 146 HB2 -0.04 0.03 0.16 -0.04 3.26 3.37 1pkuA1 HIS 146 HB3 -0.00 0.07 0.09 -0.04 3.20 3.32 1pkuA1 HIS 146 HD2 0.03 0.04 -0.41 -0.04 6.97 6.58 1pkuA1 HIS 146 HE1 -0.20 0.01 -0.01 -0.04 7.75 7.51 1pkuA1 PRO 147 HA 0.00 0.06 0.36 -0.51 4.44 4.36 1pkuA1 PRO 147 HB2 -0.49 0.03 0.04 -0.04 2.28 1.83 1pkuA1 PRO 147 HB3 -0.12 -0.04 0.08 -0.04 2.02 1.90 1pkuA1 PRO 147 HG2 -0.34 0.06 -0.08 -0.04 2.03 1.63 1pkuA1 PRO 147 HG3 -0.12 0.01 0.03 -0.04 2.03 1.91 1pkuA1 PRO 147 HD2 0.13 0.20 -0.30 -0.04 3.68 3.67 1pkuA1 PRO 147 HD3 0.07 0.06 0.07 -0.04 3.65 3.81 1pkuA1 TRP 148 H 0.14 0.49 -0.63 -0.55 7.97 7.42 1pkuA1 TRP 148 HA 0.01 0.19 0.95 -0.75 4.62 5.02 1pkuA1 TRP 148 HB2 0.03 0.06 0.08 -0.04 3.23 3.36 1pkuA1 TRP 148 HB3 -0.00 -0.03 0.15 -0.04 3.23 3.31 1pkuA1 TRP 148 HD1 0.04 -0.01 -0.02 -0.04 7.22 7.19 1pkuA1 TRP 148 HE1 0.03 -0.03 -0.04 -0.04 10.20 10.12 1pkuA1 TRP 148 HE3 -0.00 0.06 0.08 -0.04 7.59 7.68 1pkuA1 TRP 148 HZ2 0.02 -0.04 -0.02 -0.04 7.44 7.36 1pkuA1 TRP 148 HZ3 0.00 -0.02 0.02 -0.04 7.13 7.09 1pkuA1 TRP 148 HH2 0.01 -0.04 -0.00 -0.04 7.19 7.12 1pkuA1 ILE 149 H 0.05 0.34 0.11 -0.55 8.25 8.20 1pkuA1 ILE 149 HA -0.08 0.19 1.00 -0.75 4.18 4.54 1pkuA1 ILE 149 HB -0.31 -0.00 0.14 -0.04 1.89 1.68 1pkuA1 ILE 149 HG12 0.05 0.08 0.18 -0.04 1.49 1.76 1pkuA1 ILE 149 HG13 -0.52 -0.05 -0.17 -0.04 1.21 0.43 1pkuA1 ILE 149 HG23 0.05 0.03 -0.10 -0.04 0.93 0.87 1pkuA1 ILE 149 HD13 0.05 -0.03 0.01 -0.04 0.88 0.87 1pkuA1 TYR 150 H -0.03 0.35 0.20 -0.55 8.29 8.27 1pkuA1 TYR 150 HA -0.09 0.24 0.95 -0.75 4.56 4.91 1pkuA1 TYR 150 HB2 -0.45 0.04 0.03 -0.04 3.06 2.64 1pkuA1 TYR 150 HB3 -0.10 -0.23 0.15 -0.04 2.98 2.76 1pkuA1 TYR 150 HD2 -0.31 -0.02 0.05 -0.04 7.15 6.84 1pkuA1 TYR 150 HE2 -0.25 -0.01 0.06 -0.04 6.85 6.61 1pkuA1 GLU 151 H 0.18 0.02 0.05 -0.55 8.60 8.30 1pkuA1 GLU 151 HA 0.05 0.00 0.19 -0.75 4.29 3.78 1pkuA1 GLU 151 HB2 0.06 -0.07 -0.12 -0.04 2.09 1.91 1pkuA1 GLU 151 HB3 -0.01 0.37 0.09 -0.04 1.99 2.39 1pkuA1 GLU 151 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.28 1pkuA1 GLU 151 HG3 -0.03 0.04 0.08 -0.04 2.34 2.38