============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 11 1.000 -22.079 -22.601 38.177 -99.200 -91.000 TYR 15 0.840 -27.554 -21.075 38.089 -99.200 -91.000 TYR 22 0.840 -28.482 -8.216 37.190 -99.200 -91.000 PHE 23 1.000 -20.930 -12.869 38.671 -99.200 -91.000 HIS 40 0.900 -15.574 -26.685 49.547 -99.200 -91.000 HIS 53 0.900 -18.547 -27.699 60.019 -99.200 -91.000 TYR 54 0.840 -20.817 -28.482 53.390 -99.200 -91.000 PHE 65 1.000 -30.593 -29.070 50.185 -99.200 -91.000 TRP 66 1.040 -26.308 -27.694 51.770 -99.200 -91.000 TRP6 66 1.020 -27.383 -25.590 51.696 -99.200 -91.000 HIS 80 0.900 -26.116 -17.472 54.256 -99.200 -91.000 PHE 84 1.000 -24.810 -17.834 41.046 -99.200 -91.000 PHE 91 1.000 -25.238 -6.201 51.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pukE1 ASN 7 HA 0.01 -0.08 0.22 -0.75 4.76 4.15 2pukE1 ASN 7 HB2 0.00 0.00 0.08 -0.04 2.88 2.93 2pukE1 ASN 7 HB3 0.01 -0.03 -0.09 -0.04 2.79 2.63 2pukE1 ASN 7 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 2pukE1 ASN 7 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.67 2pukE1 ASN 8 H 0.01 0.15 0.04 -0.55 8.53 8.18 2pukE1 ASN 8 HA 0.01 0.11 0.51 -0.75 4.76 4.64 2pukE1 ASN 8 HB2 0.01 0.05 0.18 -0.04 2.88 3.08 2pukE1 ASN 8 HB3 0.01 -0.14 0.13 -0.04 2.79 2.74 2pukE1 ASN 8 HD21 0.00 0.11 -0.03 -0.04 7.03 7.07 2pukE1 ASN 8 HD22 0.01 -0.18 0.02 -0.04 7.74 7.54 2pukE1 LYS 9 H 0.01 0.53 0.31 -0.55 8.42 8.71 2pukE1 LYS 9 HA 0.02 0.09 0.67 -0.75 4.32 4.34 2pukE1 LYS 9 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 2pukE1 LYS 9 HB3 0.01 0.11 0.17 -0.04 1.79 2.04 2pukE1 LYS 9 HG2 0.01 0.07 -0.03 -0.04 1.46 1.47 2pukE1 LYS 9 HG3 0.02 -0.03 -0.33 -0.04 1.46 1.07 2pukE1 LYS 9 HD2 0.02 -0.09 0.05 -0.04 1.69 1.63 2pukE1 LYS 9 HD3 0.02 0.04 0.01 -0.04 1.68 1.70 2pukE1 LYS 9 HE2 0.01 0.05 -0.02 -0.04 2.99 2.99 2pukE1 LYS 9 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 2pukE1 THR 10 H 0.01 0.16 0.05 -0.55 8.28 7.96 2pukE1 THR 10 HA 0.02 0.11 0.34 -0.75 4.39 4.10 2pukE1 THR 10 HB 0.01 -0.04 0.03 -0.04 4.32 4.29 2pukE1 THR 10 HG23 0.01 0.04 -0.04 -0.04 1.22 1.19 2pukE1 LEU 11 H 0.02 0.13 -0.32 -0.55 8.37 7.66 2pukE1 LEU 11 HA 0.04 0.09 0.33 -0.75 4.35 4.05 2pukE1 LEU 11 HB2 0.02 0.03 0.05 -0.04 1.64 1.69 2pukE1 LEU 11 HB3 0.02 0.08 0.03 -0.04 1.64 1.73 2pukE1 LEU 11 HG 0.03 -0.02 -0.18 -0.04 1.64 1.43 2pukE1 LEU 11 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.85 2pukE1 LEU 11 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 2pukE1 ALA 12 H 0.03 0.22 -0.27 -0.55 8.40 7.83 2pukE1 ALA 12 HA 0.05 0.01 0.43 -0.75 4.34 4.07 2pukE1 ALA 12 HB3 0.03 0.05 0.12 -0.04 1.41 1.57 2pukE1 ALA 13 H 0.04 0.48 -0.18 -0.55 8.40 8.21 2pukE1 ALA 13 HA 0.07 0.03 0.43 -0.75 4.34 4.12 2pukE1 ALA 13 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 2pukE1 MET 14 H 0.07 0.53 -0.06 -0.55 8.47 8.46 2pukE1 MET 14 HA 0.21 0.06 0.49 -0.75 4.52 4.52 2pukE1 MET 14 HB2 0.07 0.09 0.08 -0.04 2.15 2.34 2pukE1 MET 14 HB3 0.09 0.07 0.07 -0.04 2.03 2.21 2pukE1 MET 14 HG2 0.09 0.01 -0.08 -0.04 2.63 2.61 2pukE1 MET 14 HG3 0.16 -0.07 -0.04 -0.04 2.56 2.58 2pukE1 MET 14 HE3 -0.03 0.02 -0.10 -0.04 2.10 1.95 2pukE1 LYS 15 H 0.10 0.59 -0.17 -0.55 8.42 8.39 2pukE1 LYS 15 HA 0.11 -0.01 0.45 -0.75 4.32 4.11 2pukE1 LYS 15 HB2 0.07 0.03 0.10 -0.04 1.87 2.04 2pukE1 LYS 15 HB3 0.08 0.22 0.22 -0.04 1.79 2.27 2pukE1 LYS 15 HG2 0.10 -0.01 -0.20 -0.04 1.46 1.30 2pukE1 LYS 15 HG3 0.10 -0.05 -0.01 -0.04 1.46 1.46 2pukE1 LYS 15 HD2 0.05 -0.05 -0.02 -0.04 1.69 1.64 2pukE1 LYS 15 HD3 0.06 0.05 0.04 -0.04 1.68 1.78 2pukE1 LYS 15 HE2 0.06 0.06 -0.13 -0.04 2.99 2.94 2pukE1 LYS 15 HE3 0.04 -0.15 0.05 -0.04 2.99 2.90 2pukE1 ASN 16 H 0.12 0.44 -0.19 -0.55 8.53 8.35 2pukE1 ASN 16 HA 0.10 0.02 0.54 -0.75 4.76 4.68 2pukE1 ASN 16 HB2 0.09 0.13 0.17 -0.04 2.88 3.23 2pukE1 ASN 16 HB3 0.09 0.00 -0.00 -0.04 2.79 2.84 2pukE1 ASN 16 HD21 0.04 -0.03 0.01 -0.04 7.03 7.01 2pukE1 ASN 16 HD22 0.05 0.02 0.01 -0.04 7.74 7.78 2pukE1 PHE 17 H 0.27 0.42 -0.19 -0.55 8.34 8.28 2pukE1 PHE 17 HA 0.10 0.04 0.56 -0.75 4.62 4.56 2pukE1 PHE 17 HB2 0.06 0.01 0.11 -0.04 3.15 3.29 2pukE1 PHE 17 HB3 0.07 0.08 0.22 -0.04 3.06 3.39 2pukE1 PHE 17 HD2 0.07 0.00 0.01 -0.04 7.28 7.32 2pukE1 PHE 17 HE2 -0.12 -0.03 -0.10 -0.04 7.38 7.09 2pukE1 PHE 17 HZ -0.28 -0.07 -0.29 -0.04 7.32 6.64 2pukE1 ALA 18 H 0.11 0.57 -0.13 -0.55 8.40 8.40 2pukE1 ALA 18 HA -0.14 0.00 0.35 -0.75 4.34 3.80 2pukE1 ALA 18 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2pukE1 GLU 19 H 0.21 0.42 -0.11 -0.55 8.60 8.57 2pukE1 GLU 19 HA 0.11 0.18 0.50 -0.75 4.29 4.33 2pukE1 GLU 19 HB2 0.08 -0.01 0.20 -0.04 2.09 2.32 2pukE1 GLU 19 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.01 2pukE1 GLU 19 HG2 -0.11 0.04 0.28 -0.04 2.34 2.51 2pukE1 GLU 19 HG3 0.29 0.02 0.10 -0.04 2.34 2.70 2pukE1 GLN 20 H 0.07 0.61 -0.13 -0.55 8.47 8.47 2pukE1 GLN 20 HA 0.01 -0.01 0.52 -0.75 4.36 4.12 2pukE1 GLN 20 HB2 0.06 -0.07 0.14 -0.04 2.15 2.24 2pukE1 GLN 20 HB3 0.10 0.17 0.30 -0.04 2.02 2.55 2pukE1 GLN 20 HG2 0.04 -0.05 -0.10 -0.04 2.40 2.24 2pukE1 GLN 20 HG3 0.07 -0.05 0.00 -0.04 2.39 2.37 2pukE1 GLN 20 HE21 0.41 -0.02 0.04 -0.04 6.97 7.36 2pukE1 GLN 20 HE22 0.23 0.00 0.09 -0.04 7.69 7.97 2pukE1 TYR 21 H -0.02 0.90 0.02 -0.55 8.29 8.64 2pukE1 TYR 21 HA -0.14 -0.01 0.31 -0.75 4.56 3.96 2pukE1 TYR 21 HB2 -0.44 0.04 0.09 -0.04 3.06 2.70 2pukE1 TYR 21 HB3 -0.70 0.01 0.02 -0.04 2.98 2.27 2pukE1 TYR 21 HD2 -0.86 -0.01 -0.13 -0.04 7.15 6.11 2pukE1 TYR 21 HE2 -0.25 -0.01 -0.09 -0.04 6.85 6.46 2pukE1 ALA 22 H 0.09 0.53 -0.28 -0.55 8.40 8.20 2pukE1 ALA 22 HA -0.07 -0.05 0.38 -0.75 4.34 3.85 2pukE1 ALA 22 HB3 0.33 0.09 0.10 -0.04 1.41 1.89 2pukE1 LYS 23 H -0.08 0.43 -0.20 -0.55 8.42 8.01 2pukE1 LYS 23 HA -0.16 0.02 0.43 -0.75 4.32 3.85 2pukE1 LYS 23 HB2 -0.07 0.18 0.25 -0.04 1.87 2.19 2pukE1 LYS 23 HB3 -0.08 -0.09 0.06 -0.04 1.79 1.64 2pukE1 LYS 23 HG2 -0.09 -0.09 0.08 -0.04 1.46 1.31 2pukE1 LYS 23 HG3 -0.09 0.28 0.18 -0.04 1.46 1.78 2pukE1 LYS 23 HD2 -0.04 0.00 0.00 -0.04 1.69 1.62 2pukE1 LYS 23 HD3 -0.04 -0.06 0.02 -0.04 1.68 1.56 2pukE1 LYS 23 HE2 -0.04 -0.07 -0.02 -0.04 2.99 2.82 2pukE1 LYS 23 HE3 -0.06 -0.06 -0.01 -0.04 2.99 2.81 2pukE1 ARG 24 H -0.20 0.37 -0.17 -0.55 8.46 7.91 2pukE1 ARG 24 HA -0.12 0.07 0.45 -0.75 4.34 3.98 2pukE1 ARG 24 HB2 -0.12 -0.05 0.09 -0.04 1.90 1.78 2pukE1 ARG 24 HB3 -0.12 -0.01 0.07 -0.04 1.80 1.70 2pukE1 ARG 24 HG2 -0.44 0.24 0.05 -0.04 1.67 1.47 2pukE1 ARG 24 HG3 -0.31 -0.01 -0.24 -0.04 1.67 1.07 2pukE1 ARG 24 HD2 -0.06 -0.02 -0.07 -0.04 3.22 3.03 2pukE1 ARG 24 HD3 -0.14 -0.02 -0.03 -0.04 3.22 2.99 2pukE1 THR 25 H -0.32 0.28 -0.29 -0.55 8.28 7.40 2pukE1 THR 25 HA -0.23 0.13 0.62 -0.75 4.39 4.16 2pukE1 THR 25 HB -0.24 -0.03 -0.07 -0.04 4.32 3.95 2pukE1 THR 25 HG23 -0.79 -0.02 -0.07 -0.04 1.22 0.30 2pukE1 ASP 26 H -0.20 0.20 -0.29 -0.55 8.40 7.56 2pukE1 ASP 26 HA -0.21 0.04 0.31 -0.75 4.63 4.02 2pukE1 ASP 26 HB2 -0.05 0.26 0.33 -0.04 2.71 3.20 2pukE1 ASP 26 HB3 -0.01 -0.10 0.25 -0.04 2.70 2.80 2pukE1 THR 27 H -0.29 0.60 0.18 -0.55 8.28 8.21 2pukE1 THR 27 HA -0.01 0.20 0.73 -0.75 4.39 4.56 2pukE1 THR 27 HB 0.17 -0.14 -0.27 -0.04 4.32 4.04 2pukE1 THR 27 HG23 0.02 0.01 -0.47 -0.04 1.22 0.73 2pukE1 TYR 28 H 0.25 0.77 0.22 -0.55 8.29 8.97 2pukE1 TYR 28 HA 0.15 0.15 0.93 -0.75 4.56 5.04 2pukE1 TYR 28 HB2 0.09 0.01 -0.09 -0.04 3.06 3.03 2pukE1 TYR 28 HB3 0.07 -0.01 -0.26 -0.04 2.98 2.74 2pukE1 TYR 28 HD2 0.02 0.03 -0.33 -0.04 7.15 6.84 2pukE1 TYR 28 HE2 -0.00 -0.01 -0.09 -0.04 6.85 6.71 2pukE1 PHE 29 H 0.44 0.27 0.19 -0.55 8.34 8.69 2pukE1 PHE 29 HA 0.02 0.22 0.49 -0.75 4.62 4.59 2pukE1 PHE 29 HB2 0.06 0.02 -0.06 -0.04 3.15 3.14 2pukE1 PHE 29 HB3 0.02 -0.08 0.01 -0.04 3.06 2.98 2pukE1 PHE 29 HD2 0.04 -0.04 -0.13 -0.04 7.28 7.11 2pukE1 PHE 29 HE2 0.07 0.03 -0.20 -0.04 7.38 7.24 2pukE1 PHE 29 HZ 0.03 -0.11 -0.55 -0.04 7.32 6.65 2pukE1 CYS 30 H 0.05 0.08 0.17 -0.55 8.50 8.24 2pukE1 CYS 30 HA 0.11 0.16 0.47 -0.75 4.58 4.57 2pukE1 CYS 30 HB2 0.01 0.24 0.18 -0.04 2.97 3.36 2pukE1 CYS 30 HB3 0.03 -0.14 0.09 -0.04 2.97 2.91 2pukE1 SER 31 H 0.10 0.73 0.23 -0.55 8.46 8.97 2pukE1 SER 31 HA 0.06 -0.01 0.48 -0.75 4.49 4.26 2pukE1 SER 31 HB2 0.02 -0.05 -0.00 -0.04 3.95 3.88 2pukE1 SER 31 HB3 0.04 0.20 -0.58 -0.04 3.93 3.54 2pukE1 ASP 32 H 0.08 0.18 -0.18 -0.55 8.40 7.93 2pukE1 ASP 32 HA 0.04 0.16 0.83 -0.75 4.63 4.91 2pukE1 ASP 32 HB2 0.06 0.10 0.08 -0.04 2.71 2.91 2pukE1 ASP 32 HB3 0.06 0.01 0.19 -0.04 2.70 2.93 2pukE1 LEU 33 H 0.05 0.29 -0.04 -0.55 8.37 8.12 2pukE1 LEU 33 HA 0.07 0.13 0.33 -0.75 4.35 4.12 2pukE1 LEU 33 HB2 0.05 -0.01 0.05 -0.04 1.64 1.69 2pukE1 LEU 33 HB3 0.09 -0.03 0.09 -0.04 1.64 1.74 2pukE1 LEU 33 HG 0.07 0.09 0.02 -0.04 1.64 1.78 2pukE1 LEU 33 HD13 0.05 -0.02 0.06 -0.04 0.93 0.99 2pukE1 LEU 33 HD23 0.17 0.05 -0.01 -0.04 0.89 1.05 2pukE1 SER 34 H 0.02 0.11 -0.33 -0.55 8.46 7.72 2pukE1 SER 34 HA 0.01 0.09 0.47 -0.75 4.49 4.31 2pukE1 SER 34 HB2 0.01 0.06 0.05 -0.04 3.95 4.03 2pukE1 SER 34 HB3 0.01 -0.00 0.05 -0.04 3.93 3.96 2pukE1 VAL 35 H 0.00 0.30 -0.28 -0.55 8.24 7.71 2pukE1 VAL 35 HA -0.03 0.09 0.52 -0.75 4.13 3.96 2pukE1 VAL 35 HB -0.01 0.18 0.21 -0.04 2.12 2.46 2pukE1 VAL 35 HG13 -0.07 0.01 -0.10 -0.04 0.97 0.76 2pukE1 VAL 35 HG23 -0.00 -0.03 0.05 -0.04 0.95 0.93 2pukE1 THR 36 H -0.03 0.23 -0.05 -0.55 8.28 7.87 2pukE1 THR 36 HA -0.20 0.04 0.37 -0.75 4.39 3.85 2pukE1 THR 36 HB -0.01 0.14 0.16 -0.04 4.32 4.57 2pukE1 THR 36 HG23 -0.45 0.00 -0.09 -0.04 1.22 0.65 2pukE1 ALA 37 H -0.02 0.59 -0.21 -0.55 8.40 8.21 2pukE1 ALA 37 HA -0.02 -0.02 0.31 -0.75 4.34 3.86 2pukE1 ALA 37 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 2pukE1 VAL 38 H -0.04 0.39 -0.43 -0.55 8.24 7.61 2pukE1 VAL 38 HA -0.02 0.04 0.35 -0.75 4.13 3.75 2pukE1 VAL 38 HB -0.04 0.19 0.21 -0.04 2.12 2.45 2pukE1 VAL 38 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.78 2pukE1 VAL 38 HG23 -0.02 0.03 0.05 -0.04 0.95 0.97 2pukE1 VAL 39 H -0.07 0.44 -0.09 -0.55 8.24 7.97 2pukE1 VAL 39 HA -0.03 0.04 0.42 -0.75 4.13 3.81 2pukE1 VAL 39 HB -0.16 0.10 0.11 -0.04 2.12 2.12 2pukE1 VAL 39 HG13 -0.09 -0.05 -0.10 -0.04 0.97 0.69 2pukE1 VAL 39 HG23 -0.10 0.07 -0.02 -0.04 0.95 0.86 2pukE1 ILE 40 H -0.08 0.54 -0.09 -0.55 8.25 8.07 2pukE1 ILE 40 HA 0.01 0.02 0.36 -0.75 4.18 3.80 2pukE1 ILE 40 HB -0.02 0.10 0.05 -0.04 1.89 1.98 2pukE1 ILE 40 HG12 -0.12 -0.02 -0.02 -0.04 1.49 1.29 2pukE1 ILE 40 HG13 -0.19 0.11 0.07 -0.04 1.21 1.16 2pukE1 ILE 40 HG23 0.05 -0.01 -0.19 -0.04 0.93 0.74 2pukE1 ILE 40 HD13 -0.14 -0.02 -0.10 -0.04 0.88 0.58 2pukE1 GLU 41 H -0.01 0.50 -0.25 -0.55 8.60 8.29 2pukE1 GLU 41 HA 0.01 -0.03 0.50 -0.75 4.29 4.01 2pukE1 GLU 41 HB2 -0.01 0.27 0.18 -0.04 2.09 2.50 2pukE1 GLU 41 HB3 -0.01 0.10 0.05 -0.04 1.99 2.08 2pukE1 GLU 41 HG2 0.00 -0.07 0.03 -0.04 2.34 2.27 2pukE1 GLU 41 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.30 2pukE1 GLY 42 H -0.00 0.55 -0.15 -0.55 8.43 8.29 2pukE1 GLY 42 HA2 -0.04 0.01 0.46 -0.51 4.01 3.93 2pukE1 GLY 42 HA3 0.03 0.06 0.36 -0.51 4.01 3.95 2pukE1 LEU 43 H 0.05 0.70 -0.01 -0.55 8.37 8.57 2pukE1 LEU 43 HA 0.16 0.11 0.40 -0.75 4.35 4.27 2pukE1 LEU 43 HB2 0.08 0.09 0.09 -0.04 1.64 1.86 2pukE1 LEU 43 HB3 0.09 -0.04 -0.00 -0.04 1.64 1.65 2pukE1 LEU 43 HG 0.06 0.23 -0.00 -0.04 1.64 1.88 2pukE1 LEU 43 HD13 0.13 -0.03 -0.08 -0.04 0.93 0.91 2pukE1 LEU 43 HD23 0.11 -0.00 -0.07 -0.04 0.89 0.88 2pukE1 ALA 44 H 0.04 0.45 -0.35 -0.55 8.40 7.99 2pukE1 ALA 44 HA 0.03 -0.01 0.33 -0.75 4.34 3.94 2pukE1 ALA 44 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2pukE1 ARG 45 H -0.02 0.47 -0.18 -0.55 8.46 8.17 2pukE1 ARG 45 HA -0.03 -0.00 0.42 -0.75 4.34 3.97 2pukE1 ARG 45 HB2 -0.16 0.12 0.17 -0.04 1.90 1.99 2pukE1 ARG 45 HB3 -0.13 -0.04 0.01 -0.04 1.80 1.60 2pukE1 ARG 45 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.56 2pukE1 ARG 45 HG3 -0.04 0.17 0.07 -0.04 1.67 1.84 2pukE1 ARG 45 HD2 -0.04 -0.00 -0.03 -0.04 3.22 3.11 2pukE1 ARG 45 HD3 -0.09 0.01 0.00 -0.04 3.22 3.11 2pukE1 HIS 46 H -0.04 0.49 -0.12 -0.55 8.41 8.20 2pukE1 HIS 46 HA 0.00 -0.01 0.41 -0.75 4.63 4.27 2pukE1 HIS 46 HB2 0.01 0.13 0.22 -0.04 3.26 3.58 2pukE1 HIS 46 HB3 -0.01 -0.10 0.08 -0.04 3.20 3.14 2pukE1 HIS 46 HD2 0.04 0.04 -0.15 -0.04 6.97 6.86 2pukE1 HIS 46 HE1 0.09 -0.06 -0.02 -0.04 7.75 7.72 2pukE1 LYS 47 H 0.09 0.53 -0.11 -0.55 8.42 8.38 2pukE1 LYS 47 HA 0.02 -0.06 0.13 -0.75 4.32 3.65 2pukE1 LYS 47 HB2 0.00 -0.06 -0.24 -0.04 1.87 1.53 2pukE1 LYS 47 HB3 0.02 0.14 0.06 -0.04 1.79 1.97 2pukE1 LYS 47 HG2 0.00 -0.06 -0.10 -0.04 1.46 1.25 2pukE1 LYS 47 HG3 0.00 0.04 -0.44 -0.04 1.46 1.03 2pukE1 LYS 47 HD2 -0.01 0.01 -0.31 -0.04 1.69 1.34 2pukE1 LYS 47 HD3 -0.03 -0.01 -0.14 -0.04 1.68 1.46 2pukE1 LYS 47 HE2 -0.01 -0.07 -0.08 -0.04 2.99 2.79 2pukE1 LYS 47 HE3 -0.01 -0.01 -0.13 -0.04 2.99 2.80 2pukE1 GLU 48 H 0.01 0.48 -0.28 -0.55 8.60 8.27 2pukE1 GLU 48 HA 0.00 -0.02 0.36 -0.75 4.29 3.88 2pukE1 GLU 48 HB2 -0.01 0.19 0.22 -0.04 2.09 2.46 2pukE1 GLU 48 HB3 -0.00 -0.04 -0.00 -0.04 1.99 1.91 2pukE1 GLU 48 HG2 0.00 -0.07 0.04 -0.04 2.34 2.27 2pukE1 GLU 48 HG3 0.00 0.08 0.07 -0.04 2.34 2.46 2pukE1 GLU 49 H 0.01 0.53 -0.01 -0.55 8.60 8.58 2pukE1 GLU 49 HA 0.00 0.08 0.42 -0.75 4.29 4.04 2pukE1 GLU 49 HB2 0.01 -0.07 0.11 -0.04 2.09 2.10 2pukE1 GLU 49 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.97 2pukE1 GLU 49 HG2 -0.03 0.19 0.01 -0.04 2.34 2.47 2pukE1 GLU 49 HG3 0.04 0.11 0.06 -0.04 2.34 2.51 2pukE1 LEU 50 H 0.03 0.45 -0.14 -0.55 8.37 8.16 2pukE1 LEU 50 HA 0.01 0.13 0.96 -0.75 4.35 4.69 2pukE1 LEU 50 HB2 0.06 0.28 0.07 -0.04 1.64 2.01 2pukE1 LEU 50 HB3 -0.01 -0.11 -0.07 -0.04 1.64 1.41 2pukE1 LEU 50 HG -0.01 -0.09 -0.09 -0.04 1.64 1.41 2pukE1 LEU 50 HD13 0.05 0.03 -0.16 -0.04 0.93 0.81 2pukE1 LEU 50 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.79 2pukE1 GLY 51 H 0.01 0.51 0.14 -0.55 8.43 8.54 2pukE1 GLY 51 HA2 -0.01 0.06 0.37 -0.51 4.01 3.92 2pukE1 GLY 51 HA3 -0.01 0.12 0.80 -0.51 4.01 4.41 2pukE1 SER 52 H -0.01 0.15 -0.13 -0.55 8.46 7.92 2pukE1 SER 52 HA -0.04 0.25 0.80 -0.75 4.49 4.74 2pukE1 SER 52 HB2 -0.05 -0.12 -0.13 -0.04 3.95 3.61 2pukE1 SER 52 HB3 -0.05 0.06 -0.03 -0.04 3.93 3.86 2pukE1 PRO 53 HA 0.03 0.19 0.64 -0.51 4.44 4.79 2pukE1 PRO 53 HB2 -0.02 -0.05 0.20 -0.04 2.28 2.36 2pukE1 PRO 53 HB3 -0.04 0.03 0.05 -0.04 2.02 2.02 2pukE1 PRO 53 HG2 -0.16 0.21 0.10 -0.04 2.03 2.14 2pukE1 PRO 53 HG3 -0.22 0.05 0.06 -0.04 2.03 1.89 2pukE1 PRO 53 HD2 -0.09 0.10 0.03 -0.04 3.68 3.69 2pukE1 PRO 53 HD3 -0.09 0.16 0.16 -0.04 3.65 3.84 2pukE1 LEU 54 H -0.04 0.42 -0.16 -0.55 8.37 8.05 2pukE1 LEU 54 HA -0.05 0.05 0.31 -0.75 4.35 3.91 2pukE1 LEU 54 HB2 -0.20 0.05 -0.00 -0.04 1.64 1.44 2pukE1 LEU 54 HB3 -0.57 0.06 -0.11 -0.04 1.64 0.98 2pukE1 LEU 54 HG -0.26 -0.02 -0.18 -0.04 1.64 1.14 2pukE1 LEU 54 HD13 -0.68 -0.00 -0.08 -0.04 0.93 0.12 2pukE1 LEU 54 HD23 -0.33 0.01 -0.20 -0.04 0.89 0.32 2pukE1 CYS 55 H 0.14 0.59 0.28 -0.55 8.50 8.95 2pukE1 CYS 55 HA 0.10 0.06 0.35 -0.75 4.58 4.33 2pukE1 CYS 55 HB2 0.30 0.09 0.16 -0.04 2.97 3.48 2pukE1 CYS 55 HB3 0.15 -0.05 0.05 -0.04 2.97 3.08 2pukE1 PRO 56 HA 0.26 0.22 0.66 -0.51 4.44 5.07 2pukE1 PRO 56 HB2 0.09 0.03 0.04 -0.04 2.28 2.40 2pukE1 PRO 56 HB3 0.23 0.08 -0.04 -0.04 2.02 2.25 2pukE1 PRO 56 HG2 0.03 -0.01 0.03 -0.04 2.03 2.04 2pukE1 PRO 56 HG3 0.08 0.12 0.07 -0.04 2.03 2.25 2pukE1 PRO 56 HD2 0.06 -0.06 0.18 -0.04 3.68 3.82 2pukE1 PRO 56 HD3 0.10 0.18 0.14 -0.04 3.65 4.03 2pukE1 CYS 57 H 0.01 0.03 -0.20 -0.55 8.50 7.78 2pukE1 CYS 57 HA -0.03 0.29 0.83 -0.75 4.58 4.92 2pukE1 CYS 57 HB2 0.03 -0.14 0.03 -0.04 2.97 2.86 2pukE1 CYS 57 HB3 0.07 0.05 0.11 -0.04 2.97 3.16 2pukE1 ARG 58 H -0.20 0.35 -0.48 -0.55 8.46 7.57 2pukE1 ARG 58 HA -0.32 0.13 0.42 -0.75 4.34 3.82 2pukE1 ARG 58 HB2 -0.84 0.01 -0.15 -0.04 1.90 0.88 2pukE1 ARG 58 HB3 -0.77 0.00 0.08 -0.04 1.80 1.07 2pukE1 ARG 58 HG2 -0.52 0.21 0.03 -0.04 1.67 1.35 2pukE1 ARG 58 HG3 -0.54 -0.16 -0.49 -0.04 1.67 0.44 2pukE1 ARG 58 HD2 -2.47 -0.06 -0.07 -0.04 3.22 0.57 2pukE1 ARG 58 HD3 -2.02 -0.01 -0.06 -0.04 3.22 1.09 2pukE1 HIS 59 H -0.38 0.19 0.12 -0.55 8.41 7.80 2pukE1 HIS 59 HA -0.40 0.22 0.86 -0.75 4.63 4.55 2pukE1 HIS 59 HB2 -0.17 0.07 -0.03 -0.04 3.26 3.09 2pukE1 HIS 59 HB3 -0.20 -0.03 0.04 -0.04 3.20 2.96 2pukE1 HIS 59 HD2 -0.08 -0.07 -0.33 -0.04 6.97 6.44 2pukE1 HIS 59 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.69 2pukE1 TYR 60 H -0.73 0.27 0.09 -0.55 8.29 7.37 2pukE1 TYR 60 HA -0.19 0.16 0.87 -0.75 4.56 4.65 2pukE1 TYR 60 HB2 -0.18 0.00 -0.10 -0.04 3.06 2.74 2pukE1 TYR 60 HB3 -0.11 -0.08 -0.19 -0.04 2.98 2.57 2pukE1 TYR 60 HD2 -0.11 0.01 -0.11 -0.04 7.15 6.90 2pukE1 TYR 60 HE2 -0.33 0.09 -0.12 -0.04 6.85 6.44 2pukE1 GLU 61 H 0.02 0.16 0.11 -0.55 8.60 8.35 2pukE1 GLU 61 HA 0.01 0.17 0.66 -0.75 4.29 4.38 2pukE1 GLU 61 HB2 0.03 -0.02 0.08 -0.04 2.09 2.14 2pukE1 GLU 61 HB3 0.04 0.05 0.08 -0.04 1.99 2.11 2pukE1 GLU 61 HG2 0.05 -0.03 0.04 -0.04 2.34 2.36 2pukE1 GLU 61 HG3 0.05 0.03 0.03 -0.04 2.34 2.41 2pukE1 ASP 62 H 0.04 0.06 -0.11 -0.55 8.40 7.84 2pukE1 ASP 62 HA 0.00 0.22 0.78 -0.75 4.63 4.88 2pukE1 ASP 62 HB2 0.01 0.12 -0.18 -0.04 2.71 2.62 2pukE1 ASP 62 HB3 0.01 -0.03 0.12 -0.04 2.70 2.76 2pukE1 LYS 63 H -0.01 0.31 -0.02 -0.55 8.42 8.15 2pukE1 LYS 63 HA -0.21 0.04 0.33 -0.75 4.32 3.73 2pukE1 LYS 63 HB2 -0.00 0.03 0.13 -0.04 1.87 1.98 2pukE1 LYS 63 HB3 -0.05 0.10 -0.04 -0.04 1.79 1.76 2pukE1 LYS 63 HG2 -0.11 0.03 -0.02 -0.04 1.46 1.32 2pukE1 LYS 63 HG3 0.09 -0.07 -0.02 -0.04 1.46 1.42 2pukE1 LYS 63 HD2 0.10 0.05 -0.01 -0.04 1.69 1.79 2pukE1 LYS 63 HD3 0.22 0.06 -0.01 -0.04 1.68 1.91 2pukE1 LYS 63 HE2 0.07 0.01 0.01 -0.04 2.99 3.04 2pukE1 LYS 63 HE3 0.04 -0.05 0.02 -0.04 2.99 2.96 2pukE1 GLU 64 H -0.02 0.13 -0.05 -0.55 8.60 8.11 2pukE1 GLU 64 HA -0.03 0.16 0.34 -0.75 4.29 4.00 2pukE1 GLU 64 HB2 -0.01 -0.05 0.03 -0.04 2.09 2.01 2pukE1 GLU 64 HB3 -0.01 0.09 0.04 -0.04 1.99 2.07 2pukE1 GLU 64 HG2 -0.01 0.12 0.08 -0.04 2.34 2.49 2pukE1 GLU 64 HG3 -0.01 -0.12 0.10 -0.04 2.34 2.27 2pukE1 ALA 65 H -0.02 0.08 -0.39 -0.55 8.40 7.52 2pukE1 ALA 65 HA -0.02 0.13 0.49 -0.75 4.34 4.20 2pukE1 ALA 65 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 2pukE1 GLU 66 H -0.06 0.42 -0.06 -0.55 8.60 8.35 2pukE1 GLU 66 HA 0.01 -0.01 0.38 -0.75 4.29 3.92 2pukE1 GLU 66 HB2 -0.29 0.21 0.17 -0.04 2.09 2.13 2pukE1 GLU 66 HB3 -0.20 -0.09 -0.05 -0.04 1.99 1.62 2pukE1 GLU 66 HG2 -0.01 0.18 0.07 -0.04 2.34 2.53 2pukE1 GLU 66 HG3 -0.20 -0.08 -0.10 -0.04 2.34 1.92 2pukE1 VAL 67 H -0.10 0.56 -0.20 -0.55 8.24 7.95 2pukE1 VAL 67 HA -0.07 -0.04 0.30 -0.75 4.13 3.57 2pukE1 VAL 67 HB -0.05 0.20 0.08 -0.04 2.12 2.31 2pukE1 VAL 67 HG13 -0.03 0.03 -0.20 -0.04 0.97 0.73 2pukE1 VAL 67 HG23 -0.08 -0.01 -0.08 -0.04 0.95 0.74 2pukE1 LYS 68 H -0.03 0.26 -0.38 -0.55 8.42 7.72 2pukE1 LYS 68 HA -0.02 0.13 0.42 -0.75 4.32 4.09 2pukE1 LYS 68 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 2pukE1 LYS 68 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 2pukE1 LYS 68 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.36 2pukE1 LYS 68 HG3 -0.02 0.13 0.05 -0.04 1.46 1.58 2pukE1 LYS 68 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 2pukE1 LYS 68 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2pukE1 LYS 68 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 2pukE1 LYS 68 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 2pukE1 ASN 69 H -0.00 0.32 -0.13 -0.55 8.53 8.18 2pukE1 ASN 69 HA 0.00 0.16 0.83 -0.75 4.76 5.00 2pukE1 ASN 69 HB2 0.01 0.02 0.08 -0.04 2.88 2.95 2pukE1 ASN 69 HB3 0.04 -0.05 0.12 -0.04 2.79 2.85 2pukE1 ASN 69 HD21 -0.00 -0.02 0.05 -0.04 7.03 7.02 2pukE1 ASN 69 HD22 0.00 0.05 0.08 -0.04 7.74 7.83 2pukE1 THR 70 H 0.01 0.43 -0.19 -0.55 8.28 7.97 2pukE1 THR 70 HA -0.01 0.05 0.24 -0.75 4.39 3.91 2pukE1 THR 70 HB -0.04 -0.03 0.07 -0.04 4.32 4.28 2pukE1 THR 70 HG23 -0.02 0.06 -0.28 -0.04 1.22 0.94 2pukE1 PHE 71 H 0.11 0.07 -0.44 -0.55 8.34 7.53 2pukE1 PHE 71 HA -0.21 0.15 0.49 -0.75 4.62 4.30 2pukE1 PHE 71 HB2 -0.18 0.10 0.06 -0.04 3.15 3.09 2pukE1 PHE 71 HB3 -0.27 -0.08 0.08 -0.04 3.06 2.75 2pukE1 PHE 71 HD2 -1.27 0.03 -0.09 -0.04 7.28 5.91 2pukE1 PHE 71 HE2 -0.94 0.02 -0.01 -0.04 7.38 6.41 2pukE1 PHE 71 HZ -0.34 0.02 -0.00 -0.04 7.32 6.95 2pukE1 TRP 72 H 0.22 0.11 -0.12 -0.55 7.97 7.64 2pukE1 TRP 72 HA -0.02 0.14 0.73 -0.75 4.62 4.72 2pukE1 TRP 72 HB2 0.07 0.02 0.01 -0.04 3.23 3.29 2pukE1 TRP 72 HB3 0.15 -0.07 0.17 -0.04 3.23 3.44 2pukE1 TRP 72 HD1 0.27 -0.01 -0.03 -0.04 7.22 7.41 2pukE1 TRP 72 HE1 0.14 0.03 -0.03 -0.04 10.20 10.30 2pukE1 TRP 72 HE3 0.08 -0.04 0.02 -0.04 7.59 7.61 2pukE1 TRP 72 HZ2 0.18 0.03 -0.02 -0.04 7.44 7.60 2pukE1 TRP 72 HZ3 0.08 -0.05 -0.00 -0.04 7.13 7.12 2pukE1 TRP 72 HH2 0.13 0.03 -0.01 -0.04 7.19 7.29 2pukE1 ASN 73 H -0.01 0.30 -0.76 -0.55 8.53 7.51 2pukE1 ASN 73 HA 0.01 0.04 0.48 -0.75 4.76 4.53 2pukE1 ASN 73 HB2 -0.05 0.20 -0.02 -0.04 2.88 2.96 2pukE1 ASN 73 HB3 -0.07 0.09 -0.22 -0.04 2.79 2.56 2pukE1 ASN 73 HD21 -0.04 0.17 0.04 -0.04 7.03 7.15 2pukE1 ASN 73 HD22 -0.05 0.05 -0.02 -0.04 7.74 7.68 2pukE1 CYS 74 H 0.01 0.73 0.17 -0.55 8.50 8.87 2pukE1 CYS 74 HA 0.06 -0.29 0.33 -0.75 4.58 3.92 2pukE1 CYS 74 HB2 0.11 0.03 0.11 -0.04 2.97 3.18 2pukE1 CYS 74 HB3 0.06 0.03 0.13 -0.04 2.97 3.15 2pukE1 PRO 75 HA 0.05 -0.18 0.38 -0.51 4.44 4.18 2pukE1 PRO 75 HB2 -0.17 0.05 -0.03 -0.04 2.28 2.09 2pukE1 PRO 75 HB3 -0.64 -0.02 0.02 -0.04 2.02 1.33 2pukE1 PRO 75 HG2 -0.15 0.05 0.12 -0.04 2.03 2.00 2pukE1 PRO 75 HG3 -0.69 0.02 0.06 -0.04 2.03 1.39 2pukE1 PRO 75 HD2 -0.16 0.11 0.07 -0.04 3.68 3.66 2pukE1 PRO 75 HD3 -0.20 0.08 0.36 -0.04 3.65 3.85 2pukE1 CYS 76 H 0.06 -0.09 -0.00 -0.55 8.50 7.92 2pukE1 CYS 76 HA -0.20 0.36 0.36 -0.75 4.58 4.35 2pukE1 CYS 76 HB2 -0.34 0.06 0.16 -0.04 2.97 2.81 2pukE1 CYS 76 HB3 0.22 -0.02 -0.01 -0.04 2.97 3.12 2pukE1 VAL 77 H -0.87 0.48 0.32 -0.55 8.24 7.62 2pukE1 VAL 77 HA -0.30 0.11 0.44 -0.75 4.13 3.63 2pukE1 VAL 77 HB -1.55 -0.03 0.17 -0.04 2.12 0.67 2pukE1 VAL 77 HG13 -0.16 -0.01 -0.05 -0.04 0.97 0.71 2pukE1 VAL 77 HG23 -0.50 0.07 0.17 -0.04 0.95 0.65 2pukE1 PRO 78 HA -0.06 0.05 0.49 -0.51 4.44 4.41 2pukE1 PRO 78 HB2 0.07 0.15 0.02 -0.04 2.28 2.49 2pukE1 PRO 78 HB3 0.07 0.03 0.08 -0.04 2.02 2.15 2pukE1 PRO 78 HG2 -0.10 0.02 0.04 -0.04 2.03 1.94 2pukE1 PRO 78 HG3 -0.09 0.06 0.06 -0.04 2.03 2.02 2pukE1 PRO 78 HD2 -0.62 0.01 -0.02 -0.04 3.68 3.02 2pukE1 PRO 78 HD3 -1.28 0.12 0.14 -0.04 3.65 2.58 2pukE1 MET 79 H -0.03 0.09 -0.41 -0.55 8.47 7.57 2pukE1 MET 79 HA 0.09 -0.03 0.30 -0.75 4.52 4.12 2pukE1 MET 79 HB2 0.15 -0.10 -0.03 -0.04 2.15 2.12 2pukE1 MET 79 HB3 0.05 0.19 -0.03 -0.04 2.03 2.19 2pukE1 MET 79 HG2 0.20 -0.10 -0.12 -0.04 2.63 2.57 2pukE1 MET 79 HG3 0.17 0.12 -0.32 -0.04 2.56 2.49 2pukE1 MET 79 HE3 0.05 0.03 -0.17 -0.04 2.10 1.97 2pukE1 ARG 80 H -0.05 0.62 -0.05 -0.55 8.46 8.43 2pukE1 ARG 80 HA 0.07 0.04 0.28 -0.75 4.34 3.98 2pukE1 ARG 80 HB2 -0.08 -0.01 0.10 -0.04 1.90 1.87 2pukE1 ARG 80 HB3 -0.01 -0.04 -0.00 -0.04 1.80 1.71 2pukE1 ARG 80 HG2 0.09 -0.07 0.00 -0.04 1.67 1.65 2pukE1 ARG 80 HG3 -0.04 0.16 -0.08 -0.04 1.67 1.67 2pukE1 ARG 80 HD2 -0.02 -0.08 -0.01 -0.04 3.22 3.07 2pukE1 ARG 80 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 2pukE1 GLU 81 H -0.04 0.49 -0.20 -0.55 8.60 8.30 2pukE1 GLU 81 HA -0.01 0.16 0.70 -0.75 4.29 4.39 2pukE1 GLU 81 HB2 -0.04 -0.00 0.11 -0.04 2.09 2.12 2pukE1 GLU 81 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.87 2pukE1 GLU 81 HG2 -0.02 0.02 -0.04 -0.04 2.34 2.26 2pukE1 GLU 81 HG3 -0.06 0.01 -0.01 -0.04 2.34 2.24 2pukE1 ARG 82 H 0.00 0.39 0.15 -0.55 8.46 8.45 2pukE1 ARG 82 HA 0.02 0.20 0.81 -0.75 4.34 4.62 2pukE1 ARG 82 HB2 0.04 -0.03 0.14 -0.04 1.90 2.01 2pukE1 ARG 82 HB3 0.04 -0.03 0.14 -0.04 1.80 1.91 2pukE1 ARG 82 HG2 0.02 0.08 -0.15 -0.04 1.67 1.57 2pukE1 ARG 82 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.56 2pukE1 ARG 82 HD2 0.04 -0.04 0.02 -0.04 3.22 3.19 2pukE1 ARG 82 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 2pukE1 LYS 83 H 0.03 0.30 -0.09 -0.55 8.42 8.10 2pukE1 LYS 83 HA 0.07 0.18 0.33 -0.75 4.32 4.15 2pukE1 LYS 83 HB2 0.02 0.03 -0.30 -0.04 1.87 1.58 2pukE1 LYS 83 HB3 0.05 0.01 0.14 -0.04 1.79 1.94 2pukE1 LYS 83 HG2 0.06 -0.12 0.03 -0.04 1.46 1.39 2pukE1 LYS 83 HG3 0.01 0.06 -0.03 -0.04 1.46 1.46 2pukE1 LYS 83 HD2 0.03 -0.08 0.00 -0.04 1.69 1.60 2pukE1 LYS 83 HD3 0.01 0.02 -0.09 -0.04 1.68 1.57 2pukE1 LYS 83 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.91 2pukE1 LYS 83 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.86 2pukE1 GLU 84 H 0.07 0.25 -0.43 -0.55 8.60 7.94 2pukE1 GLU 84 HA 0.11 0.13 0.68 -0.75 4.29 4.46 2pukE1 GLU 84 HB2 0.10 -0.07 -0.02 -0.04 2.09 2.06 2pukE1 GLU 84 HB3 0.13 -0.06 -0.10 -0.04 1.99 1.92 2pukE1 GLU 84 HG2 0.08 -0.01 -0.05 -0.04 2.34 2.32 2pukE1 GLU 84 HG3 0.07 0.22 -0.20 -0.04 2.34 2.38 2pukE1 CYS 85 H 0.13 0.33 0.07 -0.55 8.50 8.48 2pukE1 CYS 85 HA 0.19 0.10 0.91 -0.75 4.58 5.03 2pukE1 CYS 85 HB2 0.28 0.14 -0.09 -0.04 2.97 3.25 2pukE1 CYS 85 HB3 0.16 0.32 0.17 -0.04 2.97 3.58 2pukE1 HIS 86 H 0.25 0.21 0.03 -0.55 8.41 8.35 2pukE1 HIS 86 HA 0.03 0.14 0.28 -0.75 4.63 4.32 2pukE1 HIS 86 HB2 0.08 0.02 0.05 -0.04 3.26 3.37 2pukE1 HIS 86 HB3 0.02 -0.01 0.05 -0.04 3.20 3.22 2pukE1 HIS 86 HD2 -0.08 0.11 -0.05 -0.04 6.97 6.91 2pukE1 HIS 86 HE1 -0.03 0.00 0.01 -0.04 7.75 7.69 2pukE1 CYS 87 H 0.05 0.01 -0.19 -0.55 8.50 7.82 2pukE1 CYS 87 HA -0.11 0.20 0.51 -0.75 4.58 4.42 2pukE1 CYS 87 HB2 -0.08 -0.11 -0.06 -0.04 2.97 2.68 2pukE1 CYS 87 HB3 -0.07 0.07 0.08 -0.04 2.97 3.01 2pukE1 MET 88 H -0.07 0.34 -0.51 -0.55 8.47 7.68 2pukE1 MET 88 HA -0.05 0.12 0.12 -0.75 4.52 3.96 2pukE1 MET 88 HB2 -0.13 0.20 -0.07 -0.04 2.15 2.10 2pukE1 MET 88 HB3 -0.07 -0.06 0.12 -0.04 2.03 1.98 2pukE1 MET 88 HG2 -0.13 -0.05 -0.04 -0.04 2.63 2.36 2pukE1 MET 88 HG3 -0.18 0.10 -0.17 -0.04 2.56 2.27 2pukE1 MET 88 HE3 -0.52 -0.02 -0.00 -0.04 2.10 1.51 2pukE1 LEU 89 H -0.19 -0.06 -0.43 -0.55 8.37 7.14 2pukE1 LEU 89 HA -0.41 0.07 0.59 -0.75 4.35 3.85 2pukE1 LEU 89 HB2 -0.41 0.00 -0.04 -0.04 1.64 1.15 2pukE1 LEU 89 HB3 -0.59 -0.09 -0.03 -0.04 1.64 0.89 2pukE1 LEU 89 HG -2.32 0.08 -0.31 -0.04 1.64 -0.95 2pukE1 LEU 89 HD13 -0.81 0.00 -0.00 -0.04 0.93 0.07 2pukE1 LEU 89 HD23 -0.40 -0.01 -0.11 -0.04 0.89 0.33 2pukE1 PHE 90 H -0.12 -0.02 -0.18 -0.55 8.34 7.48 2pukE1 PHE 90 HA 0.06 0.26 0.69 -0.75 4.62 4.87 2pukE1 PHE 90 HB2 0.09 -0.07 0.00 -0.04 3.15 3.12 2pukE1 PHE 90 HB3 0.08 0.12 -0.16 -0.04 3.06 3.07 2pukE1 PHE 90 HD2 0.08 0.01 -0.17 -0.04 7.28 7.17 2pukE1 PHE 90 HE2 -0.03 0.09 -0.08 -0.04 7.38 7.32 2pukE1 PHE 90 HZ -0.48 -0.00 -0.12 -0.04 7.32 6.67 2pukE1 LEU 91 H 0.20 0.52 -0.07 -0.55 8.37 8.48 2pukE1 LEU 91 HA 0.13 0.09 0.85 -0.75 4.35 4.67 2pukE1 LEU 91 HB2 0.17 0.20 -0.01 -0.04 1.64 1.96 2pukE1 LEU 91 HB3 0.14 -0.03 -0.04 -0.04 1.64 1.67 2pukE1 LEU 91 HG 0.06 -0.12 -0.52 -0.04 1.64 1.02 2pukE1 LEU 91 HD13 0.11 0.00 -0.28 -0.04 0.93 0.71 2pukE1 LEU 91 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.81 2pukE1 THR 92 H 0.12 0.09 0.15 -0.55 8.28 8.09 2pukE1 THR 92 HA 0.13 0.29 0.59 -0.75 4.39 4.65 2pukE1 THR 92 HB 0.08 0.03 0.10 -0.04 4.32 4.50 2pukE1 THR 92 HG23 0.08 0.04 0.08 -0.04 1.22 1.38 2pukE1 PRO 93 HA 0.10 0.14 0.34 -0.51 4.44 4.51 2pukE1 PRO 93 HB2 0.03 -0.00 -0.03 -0.04 2.28 2.24 2pukE1 PRO 93 HB3 0.09 0.05 0.10 -0.04 2.02 2.21 2pukE1 PRO 93 HG2 0.09 -0.05 0.09 -0.04 2.03 2.12 2pukE1 PRO 93 HG3 0.17 0.08 0.09 -0.04 2.03 2.32 2pukE1 PRO 93 HD2 0.13 0.09 0.29 -0.04 3.68 4.15 2pukE1 PRO 93 HD3 0.28 0.31 0.21 -0.04 3.65 4.41 2pukE1 ASP 94 H 0.07 0.06 -0.47 -0.55 8.40 7.51 2pukE1 ASP 94 HA 0.02 0.19 0.61 -0.75 4.63 4.70 2pukE1 ASP 94 HB2 0.03 -0.02 0.17 -0.04 2.71 2.84 2pukE1 ASP 94 HB3 0.03 0.01 0.02 -0.04 2.70 2.72 2pukE1 ASN 95 H 0.07 0.45 -0.45 -0.55 8.53 8.06 2pukE1 ASN 95 HA 0.09 0.11 0.87 -0.75 4.76 5.06 2pukE1 ASN 95 HB2 0.11 0.17 0.06 -0.04 2.88 3.18 2pukE1 ASN 95 HB3 0.13 -0.09 -0.02 -0.04 2.79 2.77 2pukE1 ASN 95 HD21 0.10 0.00 0.05 -0.04 7.03 7.14 2pukE1 ASN 95 HD22 0.10 0.06 0.02 -0.04 7.74 7.88 2pukE1 ASP 96 H 0.10 0.14 0.16 -0.55 8.40 8.25 2pukE1 ASP 96 HA -0.07 0.16 0.41 -0.75 4.63 4.37 2pukE1 ASP 96 HB2 -0.04 -0.05 0.13 -0.04 2.71 2.71 2pukE1 ASP 96 HB3 -0.38 0.02 0.04 -0.04 2.70 2.34 2pukE1 PHE 97 H 0.29 0.02 -0.20 -0.55 8.34 7.90 2pukE1 PHE 97 HA 0.01 0.19 0.64 -0.75 4.62 4.70 2pukE1 PHE 97 HB2 0.00 0.02 0.03 -0.04 3.15 3.16 2pukE1 PHE 97 HB3 -0.00 -0.05 0.15 -0.04 3.06 3.12 2pukE1 PHE 97 HD2 -0.00 -0.05 0.02 -0.04 7.28 7.21 2pukE1 PHE 97 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.33 2pukE1 PHE 97 HZ -0.00 0.01 -0.02 -0.04 7.32 7.27 2pukE1 ALA 98 H 0.09 0.30 -0.48 -0.55 8.40 7.77 2pukE1 ALA 98 HA 0.13 0.02 0.63 -0.75 4.34 4.36 2pukE1 ALA 98 HB3 0.11 0.06 -0.02 -0.04 1.41 1.52 2pukE1 GLY 99 H 0.11 0.42 0.02 -0.55 8.43 8.44 2pukE1 GLY 99 HA2 -0.00 0.18 0.77 -0.51 4.01 4.45 2pukE1 GLY 99 HA3 0.04 -0.10 0.36 -0.51 4.01 3.80 2pukE1 ASP 100 H -0.01 -0.05 0.18 -0.55 8.40 7.97 2pukE1 ASP 100 HA -0.41 0.27 0.70 -0.75 4.63 4.43 2pukE1 ASP 100 HB2 -0.12 -0.03 0.08 -0.04 2.71 2.59 2pukE1 ASP 100 HB3 -0.27 0.10 0.06 -0.04 2.70 2.55 2pukE1 ALA 101 H 0.05 -0.07 0.14 -0.55 8.40 7.98 2pukE1 ALA 101 HA 0.01 0.09 0.66 -0.75 4.34 4.35 2pukE1 ALA 101 HB3 -0.00 0.01 0.14 -0.04 1.41 1.51 2pukE1 GLN 102 H -0.13 0.06 0.23 -0.55 8.47 8.08 2pukE1 GLN 102 HA -0.63 0.12 0.81 -0.75 4.36 3.90 2pukE1 GLN 102 HB2 -0.14 -0.05 0.08 -0.04 2.15 2.00 2pukE1 GLN 102 HB3 -0.25 0.06 0.19 -0.04 2.02 1.99 2pukE1 GLN 102 HG2 -0.25 0.18 0.06 -0.04 2.40 2.34 2pukE1 GLN 102 HG3 0.06 0.00 -0.37 -0.04 2.39 2.04 2pukE1 GLN 102 HE21 -0.33 -0.02 0.02 -0.04 6.97 6.60 2pukE1 GLN 102 HE22 -0.76 0.30 -0.09 -0.04 7.69 7.10 2pukE1 ASP 103 H -0.27 0.00 0.16 -0.55 8.40 7.74 2pukE1 ASP 103 HA -0.25 0.24 0.89 -0.75 4.63 4.76 2pukE1 ASP 103 HB2 -0.09 -0.06 0.05 -0.04 2.71 2.58 2pukE1 ASP 103 HB3 -0.05 -0.02 -0.01 -0.04 2.70 2.59 2pukE1 ILE 104 H 0.04 0.29 0.12 -0.55 8.25 8.15 2pukE1 ILE 104 HA 0.07 0.14 0.59 -0.75 4.18 4.24 2pukE1 ILE 104 HB 0.31 0.08 -0.10 -0.04 1.89 2.14 2pukE1 ILE 104 HG12 0.08 0.08 -0.19 -0.04 1.49 1.42 2pukE1 ILE 104 HG13 0.09 -0.02 0.07 -0.04 1.21 1.31 2pukE1 ILE 104 HG23 0.24 -0.00 -0.09 -0.04 0.93 1.04 2pukE1 ILE 104 HD13 0.08 -0.01 -0.09 -0.04 0.88 0.82 2pukE1 PRO 105 HA 0.03 0.12 0.67 -0.51 4.44 4.76 2pukE1 PRO 105 HB2 0.03 -0.24 0.11 -0.04 2.28 2.13 2pukE1 PRO 105 HB3 0.02 0.09 0.15 -0.04 2.02 2.24 2pukE1 PRO 105 HG2 0.02 0.08 0.09 -0.04 2.03 2.18 2pukE1 PRO 105 HG3 0.02 0.11 0.06 -0.04 2.03 2.18 2pukE1 PRO 105 HD2 0.05 0.08 0.20 -0.04 3.68 3.96 2pukE1 PRO 105 HD3 0.04 0.21 0.12 -0.04 3.65 3.97 2pukE1 MET 106 H 0.03 0.23 0.21 -0.55 8.47 8.40 2pukE1 MET 106 HA 0.04 0.12 0.49 -0.75 4.52 4.42 2pukE1 MET 106 HB2 0.03 0.08 0.14 -0.04 2.15 2.36 2pukE1 MET 106 HB3 0.02 -0.01 0.13 -0.04 2.03 2.13 2pukE1 MET 106 HG2 0.02 0.05 0.00 -0.04 2.63 2.66 2pukE1 MET 106 HG3 0.02 -0.00 -0.16 -0.04 2.56 2.38 2pukE1 MET 106 HE3 0.02 0.01 -0.00 -0.04 2.10 2.09 2pukE1 GLU 107 H 0.02 0.06 -0.21 -0.55 8.60 7.92 2pukE1 GLU 107 HA 0.02 0.15 0.50 -0.75 4.29 4.20 2pukE1 GLU 107 HB2 0.01 0.01 0.08 -0.04 2.09 2.16 2pukE1 GLU 107 HB3 0.02 -0.00 0.01 -0.04 1.99 1.97 2pukE1 GLU 107 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 2pukE1 GLU 107 HG3 0.01 0.04 0.03 -0.04 2.34 2.37 2pukE1 THR 108 H 0.03 0.12 -0.26 -0.55 8.28 7.62 2pukE1 THR 108 HA 0.02 0.08 0.46 -0.75 4.39 4.19 2pukE1 THR 108 HB 0.04 0.16 0.04 -0.04 4.32 4.52 2pukE1 THR 108 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 2pukE1 LEU 109 H 0.03 0.30 -0.23 -0.55 8.37 7.92 2pukE1 LEU 109 HA 0.02 0.06 0.48 -0.75 4.35 4.15 2pukE1 LEU 109 HB2 0.03 0.05 0.09 -0.04 1.64 1.77 2pukE1 LEU 109 HB3 0.02 0.02 -0.07 -0.04 1.64 1.57 2pukE1 LEU 109 HG 0.04 -0.03 -0.04 -0.04 1.64 1.57 2pukE1 LEU 109 HD13 0.05 -0.00 -0.07 -0.04 0.93 0.86 2pukE1 LEU 109 HD23 0.02 0.00 0.02 -0.04 0.89 0.88 2pukE1 GLU 110 H 0.02 0.26 -0.39 -0.55 8.60 7.94 2pukE1 GLU 110 HA 0.01 0.09 0.51 -0.75 4.29 4.15 2pukE1 GLU 110 HB2 0.01 0.11 0.18 -0.04 2.09 2.35 2pukE1 GLU 110 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 2pukE1 GLU 110 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 2pukE1 GLU 110 HG3 0.01 -0.01 0.07 -0.04 2.34 2.36 2pukE1 GLU 111 H 0.01 0.30 -0.24 -0.55 8.60 8.13 2pukE1 GLU 111 HA 0.01 0.06 0.42 -0.75 4.29 4.03 2pukE1 GLU 111 HB2 0.01 0.12 0.17 -0.04 2.09 2.35 2pukE1 GLU 111 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 2pukE1 GLU 111 HG2 0.01 -0.01 0.04 -0.04 2.34 2.33 2pukE1 GLU 111 HG3 0.01 0.22 0.07 -0.04 2.34 2.60 2pukE1 VAL 112 H 0.01 0.32 -0.20 -0.55 8.24 7.82 2pukE1 VAL 112 HA 0.00 0.01 0.38 -0.75 4.13 3.77 2pukE1 VAL 112 HB -0.00 0.02 0.06 -0.04 2.12 2.16 2pukE1 VAL 112 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 2pukE1 VAL 112 HG23 0.00 0.03 -0.11 -0.04 0.95 0.83 2pukE1 LYS 113 H 0.00 0.17 -0.56 -0.55 8.42 7.48 2pukE1 LYS 113 HA -0.00 0.08 0.53 -0.75 4.32 4.18 2pukE1 LYS 113 HB2 0.00 0.14 0.15 -0.04 1.87 2.12 2pukE1 LYS 113 HB3 -0.00 -0.02 -0.04 -0.04 1.79 1.69 2pukE1 LYS 113 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.43 2pukE1 LYS 113 HG3 0.00 0.13 0.04 -0.04 1.46 1.60 2pukE1 LYS 113 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.56 2pukE1 LYS 113 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 2pukE1 LYS 113 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 2pukE1 LYS 113 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.95 2pukE1 ALA 114 H 0.00 0.27 -0.10 -0.55 8.40 8.03 2pukE1 ALA 114 HA -0.00 0.13 0.71 -0.75 4.34 4.43 2pukE1 ALA 114 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 2pukE1 SER 115 H 0.00 0.32 -0.11 -0.55 8.46 8.12 2pukE1 SER 115 HA -0.00 0.08 0.32 -0.75 4.49 4.14 2pukE1 SER 115 HB2 0.00 0.05 0.03 -0.04 3.95 3.99 2pukE1 SER 115 HB3 0.00 -0.06 0.05 -0.04 3.93 3.88