============================================================================= 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. TYR 10 0.840 4.301 16.212 13.320 -99.200 -91.000 PHE 17 1.000 -1.659 8.383 -0.545 -99.200 -91.000 PHE 19 1.000 -6.892 5.752 -5.533 -99.200 -91.000 HIS 28 0.900 6.014 -16.608 1.184 -99.200 -91.000 TYR 37 0.840 0.954 14.677 -0.994 -99.200 -91.000 PHE 69 1.000 1.959 8.911 9.519 -99.200 -91.000 PHE 87 1.000 -3.252 -15.014 3.024 -99.200 -91.000 TYR 91 0.840 -15.113 -2.392 0.464 -99.200 -91.000 HIS 103 0.900 -11.320 4.190 -5.138 -99.200 -91.000 HIS 104 0.900 -13.938 -2.731 -4.757 -99.200 -91.000 TRP 105 1.040 -7.404 -1.943 -5.084 -99.200 -91.000 TRP6 105 1.020 -7.496 -1.956 -7.479 -99.200 -91.000 HIS 106 0.900 -12.352 -10.762 -5.500 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjwA1 ASP 1 HA 0.01 -0.03 0.20 -0.75 4.63 4.05 1pjwA1 ASP 1 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 1pjwA1 ASP 1 HB3 0.01 -0.02 0.02 -0.04 2.70 2.66 1pjwA1 LYS 2 H 0.01 0.16 0.10 -0.55 8.42 8.14 1pjwA1 LYS 2 HA 0.01 0.14 0.85 -0.75 4.32 4.56 1pjwA1 LYS 2 HB2 0.01 -0.00 0.14 -0.04 1.87 1.98 1pjwA1 LYS 2 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.72 1pjwA1 LYS 2 HG2 0.01 -0.00 -0.34 -0.04 1.46 1.08 1pjwA1 LYS 2 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 1pjwA1 LYS 2 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1pjwA1 LYS 2 HD3 0.00 0.05 -0.02 -0.04 1.68 1.67 1pjwA1 LYS 2 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1pjwA1 LYS 2 HE3 0.00 0.01 -0.05 -0.04 2.99 2.92 1pjwA1 LEU 3 H 0.01 0.19 0.07 -0.55 8.37 8.09 1pjwA1 LEU 3 HA 0.01 0.18 0.89 -0.75 4.35 4.69 1pjwA1 LEU 3 HB2 0.01 -0.02 0.17 -0.04 1.64 1.75 1pjwA1 LEU 3 HB3 0.02 0.01 0.01 -0.04 1.64 1.64 1pjwA1 LEU 3 HG 0.01 0.17 -0.76 -0.04 1.64 1.01 1pjwA1 LEU 3 HD13 0.01 0.00 -0.17 -0.04 0.93 0.73 1pjwA1 LEU 3 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1pjwA1 ALA 4 H 0.01 0.21 0.04 -0.55 8.40 8.10 1pjwA1 ALA 4 HA -0.00 0.13 0.77 -0.75 4.34 4.48 1pjwA1 ALA 4 HB3 -0.00 0.01 0.03 -0.04 1.41 1.40 1pjwA1 LEU 5 H -0.01 0.21 0.12 -0.55 8.37 8.13 1pjwA1 LEU 5 HA -0.04 0.16 0.86 -0.75 4.35 4.57 1pjwA1 LEU 5 HB2 0.02 0.02 -0.03 -0.04 1.64 1.60 1pjwA1 LEU 5 HB3 0.00 -0.01 0.20 -0.04 1.64 1.79 1pjwA1 LEU 5 HG -0.02 0.12 -0.15 -0.04 1.64 1.55 1pjwA1 LEU 5 HD13 0.14 -0.01 -0.02 -0.04 0.93 1.00 1pjwA1 LEU 5 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1pjwA1 LYS 6 H -0.15 0.20 0.10 -0.55 8.42 8.02 1pjwA1 LYS 6 HA -0.07 0.18 0.80 -0.75 4.32 4.48 1pjwA1 LYS 6 HB2 -0.09 0.04 -0.02 -0.04 1.87 1.76 1pjwA1 LYS 6 HB3 -0.15 -0.02 -0.01 -0.04 1.79 1.56 1pjwA1 LYS 6 HG2 -0.05 -0.11 0.07 -0.04 1.46 1.33 1pjwA1 LYS 6 HG3 -0.04 0.07 0.05 -0.04 1.46 1.50 1pjwA1 LYS 6 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.60 1pjwA1 LYS 6 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1pjwA1 LYS 6 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1pjwA1 LYS 6 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1pjwA1 GLY 7 H -0.07 0.13 0.11 -0.55 8.43 8.06 1pjwA1 GLY 7 HA2 -0.13 0.24 0.81 -0.51 4.01 4.43 1pjwA1 GLY 7 HA3 -0.05 0.00 0.32 -0.51 4.01 3.77 1pjwA1 THR 8 H -0.11 -0.05 -0.28 -0.55 8.28 7.30 1pjwA1 THR 8 HA 0.00 0.02 0.33 -0.75 4.39 3.99 1pjwA1 THR 8 HB -0.01 -0.04 0.07 -0.04 4.32 4.30 1pjwA1 THR 8 HG23 0.01 0.01 -0.21 -0.04 1.22 0.98 1pjwA1 THR 9 H 0.04 0.04 0.12 -0.55 8.28 7.94 1pjwA1 THR 9 HA 0.05 0.03 0.39 -0.75 4.39 4.11 1pjwA1 THR 9 HB 0.04 -0.01 0.16 -0.04 4.32 4.46 1pjwA1 THR 9 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 1pjwA1 TYR 10 H 0.12 0.14 0.26 -0.55 8.29 8.26 1pjwA1 TYR 10 HA -0.05 0.16 0.83 -0.75 4.56 4.75 1pjwA1 TYR 10 HB2 -0.09 0.21 -0.05 -0.04 3.06 3.10 1pjwA1 TYR 10 HB3 -0.13 -0.08 -0.11 -0.04 2.98 2.61 1pjwA1 TYR 10 HD2 -0.12 0.05 -0.31 -0.04 7.15 6.73 1pjwA1 TYR 10 HE2 -0.06 -0.03 -0.07 -0.04 6.85 6.64 1pjwA1 GLY 11 H -0.28 0.19 0.06 -0.55 8.43 7.86 1pjwA1 GLY 11 HA2 -0.04 0.18 0.96 -0.51 4.01 4.60 1pjwA1 GLY 11 HA3 -0.09 0.03 0.31 -0.51 4.01 3.75 1pjwA1 MET 12 H -0.03 0.20 0.05 -0.55 8.47 8.14 1pjwA1 MET 12 HA -0.09 -0.17 0.61 -0.75 4.52 4.12 1pjwA1 MET 12 HB2 -0.02 -0.04 0.20 -0.04 2.15 2.25 1pjwA1 MET 12 HB3 -0.03 0.18 0.01 -0.04 2.03 2.15 1pjwA1 MET 12 HG2 -0.20 -0.02 -0.06 -0.04 2.63 2.31 1pjwA1 MET 12 HG3 -0.05 -0.05 -0.06 -0.04 2.56 2.36 1pjwA1 MET 12 HE3 0.08 0.01 -0.11 -0.04 2.10 2.03 1pjwA1 CYS 13 H -0.04 0.03 0.12 -0.55 8.50 8.06 1pjwA1 CYS 13 HA -0.01 0.03 0.73 -0.75 4.58 4.57 1pjwA1 CYS 13 HB2 0.01 -0.06 0.01 -0.04 2.97 2.89 1pjwA1 CYS 13 HB3 -0.02 0.03 -0.43 -0.04 2.97 2.52 1pjwA1 THR 14 H -0.02 0.15 -0.03 -0.55 8.28 7.84 1pjwA1 THR 14 HA 0.13 0.13 0.43 -0.75 4.39 4.33 1pjwA1 THR 14 HB -0.19 -0.02 -0.03 -0.04 4.32 4.04 1pjwA1 THR 14 HG23 -0.40 0.02 0.00 -0.04 1.22 0.81 1pjwA1 GLU 15 H 0.04 0.12 0.02 -0.55 8.60 8.23 1pjwA1 GLU 15 HA -0.05 0.17 0.29 -0.75 4.29 3.94 1pjwA1 GLU 15 HB2 -0.00 -0.07 0.15 -0.04 2.09 2.12 1pjwA1 GLU 15 HB3 0.03 -0.03 0.06 -0.04 1.99 2.01 1pjwA1 GLU 15 HG2 0.01 0.12 0.25 -0.04 2.34 2.68 1pjwA1 GLU 15 HG3 0.01 0.24 0.06 -0.04 2.34 2.61 1pjwA1 LYS 16 H 0.24 -0.06 -0.85 -0.55 8.42 7.19 1pjwA1 LYS 16 HA 0.07 0.13 0.38 -0.75 4.32 4.15 1pjwA1 LYS 16 HB2 0.22 -0.03 -0.20 -0.04 1.87 1.82 1pjwA1 LYS 16 HB3 -0.08 0.18 -0.32 -0.04 1.79 1.52 1pjwA1 LYS 16 HG2 -0.01 0.11 -0.01 -0.04 1.46 1.50 1pjwA1 LYS 16 HG3 0.07 -0.06 -0.17 -0.04 1.46 1.26 1pjwA1 LYS 16 HD2 0.34 -0.14 -0.17 -0.04 1.69 1.68 1pjwA1 LYS 16 HD3 0.25 -0.02 -0.07 -0.04 1.68 1.79 1pjwA1 LYS 16 HE2 0.09 -0.01 -0.07 -0.04 2.99 2.97 1pjwA1 LYS 16 HE3 0.05 0.04 -0.06 -0.04 2.99 2.98 1pjwA1 PHE 17 H 0.19 0.58 -0.18 -0.55 8.34 8.37 1pjwA1 PHE 17 HA 0.01 0.14 0.63 -0.75 4.62 4.64 1pjwA1 PHE 17 HB2 -0.02 0.08 -0.05 -0.04 3.15 3.12 1pjwA1 PHE 17 HB3 -0.17 -0.06 -0.17 -0.04 3.06 2.61 1pjwA1 PHE 17 HD2 0.12 -0.01 -0.35 -0.04 7.28 7.00 1pjwA1 PHE 17 HE2 -0.01 -0.03 -0.14 -0.04 7.38 7.17 1pjwA1 PHE 17 HZ -0.01 -0.03 -0.14 -0.04 7.32 7.10 1pjwA1 SER 18 H -0.33 0.23 -0.02 -0.55 8.46 7.80 1pjwA1 SER 18 HA -0.49 0.17 0.90 -0.75 4.49 4.32 1pjwA1 SER 18 HB2 -0.14 0.14 -0.06 -0.04 3.95 3.85 1pjwA1 SER 18 HB3 -0.14 -0.30 0.20 -0.04 3.93 3.65 1pjwA1 PHE 19 H -0.91 0.19 0.05 -0.55 8.34 7.13 1pjwA1 PHE 19 HA 0.06 0.03 0.46 -0.75 4.62 4.41 1pjwA1 PHE 19 HB2 0.19 0.01 0.12 -0.04 3.15 3.44 1pjwA1 PHE 19 HB3 0.26 0.04 -0.04 -0.04 3.06 3.28 1pjwA1 PHE 19 HD2 0.20 0.01 -0.05 -0.04 7.28 7.40 1pjwA1 PHE 19 HE2 0.07 0.00 -0.07 -0.04 7.38 7.34 1pjwA1 PHE 19 HZ -0.22 0.01 -0.07 -0.04 7.32 6.99 1pjwA1 ALA 20 H 0.06 0.46 0.52 -0.55 8.40 8.89 1pjwA1 ALA 20 HA 0.06 0.07 0.71 -0.75 4.34 4.43 1pjwA1 ALA 20 HB3 -0.01 -0.03 0.12 -0.04 1.41 1.44 1pjwA1 LYS 21 H 0.04 0.22 0.23 -0.55 8.42 8.36 1pjwA1 LYS 21 HA -0.01 0.13 0.78 -0.75 4.32 4.46 1pjwA1 LYS 21 HB2 -0.05 -0.07 0.06 -0.04 1.87 1.76 1pjwA1 LYS 21 HB3 -0.05 0.01 0.09 -0.04 1.79 1.80 1pjwA1 LYS 21 HG2 -0.00 0.34 -0.67 -0.04 1.46 1.09 1pjwA1 LYS 21 HG3 -0.02 -0.02 -0.22 -0.04 1.46 1.16 1pjwA1 LYS 21 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 1pjwA1 LYS 21 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.53 1pjwA1 LYS 21 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.83 1pjwA1 LYS 21 HE3 -0.05 0.05 -0.05 -0.04 2.99 2.90 1pjwA1 ASN 22 H -0.16 0.09 0.11 -0.55 8.53 8.02 1pjwA1 ASN 22 HA -0.83 0.06 0.40 -0.75 4.76 3.63 1pjwA1 ASN 22 HB2 -0.38 0.00 -0.03 -0.04 2.88 2.43 1pjwA1 ASN 22 HB3 -1.15 0.04 0.09 -0.04 2.79 1.74 1pjwA1 ASN 22 HD21 -0.10 0.02 0.03 -0.04 7.03 6.93 1pjwA1 ASN 22 HD22 0.04 0.00 0.03 -0.04 7.74 7.76 1pjwA1 PRO 23 HA -0.21 0.25 0.40 -0.51 4.44 4.37 1pjwA1 PRO 23 HB2 -0.18 0.01 -0.12 -0.04 2.28 1.95 1pjwA1 PRO 23 HB3 -0.22 0.01 -0.06 -0.04 2.02 1.71 1pjwA1 PRO 23 HG2 -0.46 0.01 0.06 -0.04 2.03 1.59 1pjwA1 PRO 23 HG3 -0.65 0.03 -0.01 -0.04 2.03 1.36 1pjwA1 PRO 23 HD2 -1.65 0.06 0.17 -0.04 3.68 2.23 1pjwA1 PRO 23 HD3 -1.53 0.13 0.14 -0.04 3.65 2.35 1pjwA1 ALA 24 H -0.12 0.59 0.35 -0.55 8.40 8.67 1pjwA1 ALA 24 HA -0.10 0.14 0.92 -0.75 4.34 4.54 1pjwA1 ALA 24 HB3 -0.08 0.04 0.01 -0.04 1.41 1.34 1pjwA1 ASP 25 H -0.05 0.14 0.15 -0.55 8.40 8.08 1pjwA1 ASP 25 HA -0.03 0.28 0.64 -0.75 4.63 4.77 1pjwA1 ASP 25 HB2 -0.02 -0.07 -0.01 -0.04 2.71 2.56 1pjwA1 ASP 25 HB3 -0.02 0.01 0.04 -0.04 2.70 2.69 1pjwA1 THR 26 H -0.02 0.97 0.31 -0.55 8.28 8.98 1pjwA1 THR 26 HA -0.04 0.18 0.86 -0.75 4.39 4.63 1pjwA1 THR 26 HB -0.02 -0.03 0.19 -0.04 4.32 4.42 1pjwA1 THR 26 HG23 -0.03 0.03 -0.16 -0.04 1.22 1.01 1pjwA1 GLY 27 H -0.06 0.22 -0.18 -0.55 8.43 7.86 1pjwA1 GLY 27 HA2 -0.06 0.05 0.26 -0.51 4.01 3.76 1pjwA1 GLY 27 HA3 -0.00 0.12 0.68 -0.51 4.01 4.31 1pjwA1 HIS 28 H 0.10 0.24 0.02 -0.55 8.41 8.22 1pjwA1 HIS 28 HA 0.03 0.18 0.92 -0.75 4.63 5.01 1pjwA1 HIS 28 HB2 0.02 -0.01 0.14 -0.04 3.26 3.37 1pjwA1 HIS 28 HB3 0.03 0.05 0.10 -0.04 3.20 3.34 1pjwA1 HIS 28 HD2 0.00 -0.01 -0.08 -0.04 6.97 6.83 1pjwA1 HIS 28 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 1pjwA1 GLY 29 H 0.08 0.19 -0.01 -0.55 8.43 8.15 1pjwA1 GLY 29 HA2 0.13 0.06 0.25 -0.51 4.01 3.94 1pjwA1 GLY 29 HA3 0.11 0.15 0.52 -0.51 4.01 4.28 1pjwA1 THR 30 H 0.03 -0.03 -0.40 -0.55 8.28 7.33 1pjwA1 THR 30 HA 0.01 0.25 0.81 -0.75 4.39 4.71 1pjwA1 THR 30 HB 0.00 0.05 -0.13 -0.04 4.32 4.20 1pjwA1 THR 30 HG23 0.02 0.04 -0.23 -0.04 1.22 1.01 1pjwA1 VAL 31 H -0.00 0.61 0.22 -0.55 8.24 8.52 1pjwA1 VAL 31 HA -0.03 0.25 0.75 -0.75 4.13 4.34 1pjwA1 VAL 31 HB -0.02 0.01 0.13 -0.04 2.12 2.20 1pjwA1 VAL 31 HG13 -0.07 -0.03 -0.40 -0.04 0.97 0.44 1pjwA1 VAL 31 HG23 0.00 0.02 -0.20 -0.04 0.95 0.73 1pjwA1 VAL 32 H -0.05 0.94 0.42 -0.55 8.24 9.00 1pjwA1 VAL 32 HA -0.03 0.23 1.03 -0.75 4.13 4.62 1pjwA1 VAL 32 HB -0.04 0.01 -0.04 -0.04 2.12 2.01 1pjwA1 VAL 32 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1pjwA1 VAL 32 HG23 -0.05 -0.02 0.11 -0.04 0.95 0.95 1pjwA1 ILE 33 H -0.02 0.72 0.33 -0.55 8.25 8.72 1pjwA1 ILE 33 HA -0.07 0.26 0.78 -0.75 4.18 4.40 1pjwA1 ILE 33 HB -0.03 -0.03 -0.28 -0.04 1.89 1.50 1pjwA1 ILE 33 HG12 0.06 -0.07 -0.24 -0.04 1.49 1.20 1pjwA1 ILE 33 HG13 -0.05 0.20 -0.06 -0.04 1.21 1.27 1pjwA1 ILE 33 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.81 1pjwA1 ILE 33 HD13 0.08 -0.02 -0.16 -0.04 0.88 0.75 1pjwA1 GLU 34 H -0.03 0.27 0.10 -0.55 8.60 8.39 1pjwA1 GLU 34 HA -0.05 0.39 1.15 -0.75 4.29 5.03 1pjwA1 GLU 34 HB2 -0.04 -0.04 -0.03 -0.04 2.09 1.94 1pjwA1 GLU 34 HB3 -0.03 -0.10 0.12 -0.04 1.99 1.94 1pjwA1 GLU 34 HG2 -0.04 0.37 -0.13 -0.04 2.34 2.50 1pjwA1 GLU 34 HG3 -0.03 -0.07 -0.12 -0.04 2.34 2.08 1pjwA1 LEU 35 H -0.13 0.34 0.08 -0.55 8.37 8.12 1pjwA1 LEU 35 HA -0.11 0.20 1.22 -0.75 4.35 4.91 1pjwA1 LEU 35 HB2 -0.70 -0.04 -0.10 -0.04 1.64 0.77 1pjwA1 LEU 35 HB3 -0.30 0.01 -0.28 -0.04 1.64 1.03 1pjwA1 LEU 35 HG 0.03 -0.05 -0.59 -0.04 1.64 0.99 1pjwA1 LEU 35 HD13 -0.08 0.01 -0.29 -0.04 0.93 0.53 1pjwA1 LEU 35 HD23 0.29 0.01 -0.24 -0.04 0.89 0.90 1pjwA1 SER 36 H -0.15 0.37 0.25 -0.55 8.46 8.38 1pjwA1 SER 36 HA -0.09 0.28 0.48 -0.75 4.49 4.41 1pjwA1 SER 36 HB2 -0.09 -0.01 -0.05 -0.04 3.95 3.76 1pjwA1 SER 36 HB3 -0.06 -0.02 -0.33 -0.04 3.93 3.48 1pjwA1 TYR 37 H 0.04 0.43 0.11 -0.55 8.29 8.32 1pjwA1 TYR 37 HA -0.03 0.39 0.82 -0.75 4.56 4.99 1pjwA1 TYR 37 HB2 0.03 -0.08 0.08 -0.04 3.06 3.06 1pjwA1 TYR 37 HB3 -0.01 0.42 0.41 -0.04 2.98 3.77 1pjwA1 TYR 37 HD2 0.14 0.16 -0.15 -0.04 7.15 7.26 1pjwA1 TYR 37 HE2 0.06 -0.06 -0.06 -0.04 6.85 6.75 1pjwA1 SER 38 H -0.12 0.38 -0.00 -0.55 8.46 8.16 1pjwA1 SER 38 HA -0.26 0.16 0.54 -0.75 4.49 4.18 1pjwA1 SER 38 HB2 -0.11 0.04 0.05 -0.04 3.95 3.89 1pjwA1 SER 38 HB3 -0.12 -0.06 0.16 -0.04 3.93 3.87 1pjwA1 GLY 39 H -1.13 0.53 -0.15 -0.55 8.43 7.14 1pjwA1 GLY 39 HA2 -0.22 0.14 0.94 -0.51 4.01 4.36 1pjwA1 GLY 39 HA3 -0.54 0.03 0.25 -0.51 4.01 3.24 1pjwA1 SER 40 H -0.08 0.20 0.07 -0.55 8.46 8.10 1pjwA1 SER 40 HA -0.04 0.16 0.57 -0.75 4.49 4.42 1pjwA1 SER 40 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.96 1pjwA1 SER 40 HB3 -0.02 0.02 0.18 -0.04 3.93 4.07 1pjwA1 ASP 41 H 0.06 0.07 -0.73 -0.55 8.40 7.25 1pjwA1 ASP 41 HA 0.03 0.13 0.67 -0.75 4.63 4.70 1pjwA1 ASP 41 HB2 0.05 0.03 0.05 -0.04 2.71 2.80 1pjwA1 ASP 41 HB3 0.04 -0.08 -0.03 -0.04 2.70 2.59 1pjwA1 GLY 42 H 0.11 0.08 -0.22 -0.55 8.43 7.86 1pjwA1 GLY 42 HA2 0.10 -0.03 0.29 -0.51 4.01 3.87 1pjwA1 GLY 42 HA3 0.06 0.16 0.70 -0.51 4.01 4.41 1pjwA1 PRO 43 HA 0.00 0.23 0.65 -0.51 4.44 4.82 1pjwA1 PRO 43 HB2 0.03 -0.09 0.00 -0.04 2.28 2.18 1pjwA1 PRO 43 HB3 0.04 -0.07 0.38 -0.04 2.02 2.33 1pjwA1 PRO 43 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 1pjwA1 PRO 43 HG3 0.03 -0.01 0.03 -0.04 2.03 2.04 1pjwA1 PRO 43 HD2 0.03 0.14 0.27 -0.04 3.68 4.08 1pjwA1 PRO 43 HD3 0.05 0.09 0.22 -0.04 3.65 3.97 1pjwA1 CYS 44 H -0.05 0.16 0.08 -0.55 8.50 8.14 1pjwA1 CYS 44 HA -0.04 0.08 0.45 -0.75 4.58 4.32 1pjwA1 CYS 44 HB2 -0.00 0.11 -0.65 -0.04 2.97 2.38 1pjwA1 CYS 44 HB3 -0.05 0.20 -0.12 -0.04 2.97 2.96 1pjwA1 LYS 45 H -0.10 0.20 0.14 -0.55 8.42 8.11 1pjwA1 LYS 45 HA 0.11 0.02 0.56 -0.75 4.32 4.25 1pjwA1 LYS 45 HB2 -0.21 -0.12 0.12 -0.04 1.87 1.62 1pjwA1 LYS 45 HB3 -1.12 0.10 -0.07 -0.04 1.79 0.65 1pjwA1 LYS 45 HG2 -0.15 0.02 -0.05 -0.04 1.46 1.23 1pjwA1 LYS 45 HG3 -0.43 0.05 -0.11 -0.04 1.46 0.93 1pjwA1 LYS 45 HD2 -0.71 0.07 -0.12 -0.04 1.69 0.89 1pjwA1 LYS 45 HD3 -0.69 0.01 -0.20 -0.04 1.68 0.76 1pjwA1 LYS 45 HE2 -0.03 -0.27 -0.40 -0.04 2.99 2.25 1pjwA1 LYS 45 HE3 0.16 0.06 -0.13 -0.04 2.99 3.04 1pjwA1 ILE 46 H 0.32 0.41 0.52 -0.55 8.25 8.94 1pjwA1 ILE 46 HA -0.10 -0.09 0.30 -0.75 4.18 3.54 1pjwA1 ILE 46 HB -0.13 0.08 0.21 -0.04 1.89 2.01 1pjwA1 ILE 46 HG12 -0.11 0.03 -0.05 -0.04 1.49 1.33 1pjwA1 ILE 46 HG13 -0.02 -0.10 0.07 -0.04 1.21 1.12 1pjwA1 ILE 46 HG23 -0.96 0.05 -0.21 -0.04 0.93 -0.23 1pjwA1 ILE 46 HD13 0.15 -0.11 -0.38 -0.04 0.88 0.49 1pjwA1 PRO 47 HA 0.05 0.05 0.41 -0.51 4.44 4.44 1pjwA1 PRO 47 HB2 -0.01 0.27 0.30 -0.04 2.28 2.81 1pjwA1 PRO 47 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 1pjwA1 PRO 47 HG2 -0.04 0.08 -0.58 -0.04 2.03 1.44 1pjwA1 PRO 47 HG3 -0.02 -0.10 0.01 -0.04 2.03 1.88 1pjwA1 PRO 47 HD2 -0.10 -0.04 -0.14 -0.04 3.68 3.36 1pjwA1 PRO 47 HD3 -0.03 0.34 0.10 -0.04 3.65 4.02 1pjwA1 ILE 48 H -0.01 0.33 0.30 -0.55 8.25 8.32 1pjwA1 ILE 48 HA -0.03 0.35 1.12 -0.75 4.18 4.86 1pjwA1 ILE 48 HB -0.06 0.01 0.00 -0.04 1.89 1.80 1pjwA1 ILE 48 HG12 -0.24 -0.05 -0.20 -0.04 1.49 0.96 1pjwA1 ILE 48 HG13 -0.25 -0.08 -0.84 -0.04 1.21 -0.01 1pjwA1 ILE 48 HG23 0.04 -0.03 -0.20 -0.04 0.93 0.70 1pjwA1 ILE 48 HD13 -0.53 -0.00 -0.15 -0.04 0.88 0.15 1pjwA1 VAL 49 H 0.03 0.43 0.28 -0.55 8.24 8.43 1pjwA1 VAL 49 HA 0.02 0.16 0.90 -0.75 4.13 4.46 1pjwA1 VAL 49 HB 0.03 0.01 0.01 -0.04 2.12 2.13 1pjwA1 VAL 49 HG13 0.02 0.01 -0.28 -0.04 0.97 0.68 1pjwA1 VAL 49 HG23 0.04 0.05 0.15 -0.04 0.95 1.14 1pjwA1 SER 50 H 0.03 0.26 0.09 -0.55 8.46 8.29 1pjwA1 SER 50 HA 0.08 0.15 0.92 -0.75 4.49 4.88 1pjwA1 SER 50 HB2 0.04 -0.22 -0.22 -0.04 3.95 3.50 1pjwA1 SER 50 HB3 0.06 0.02 -0.17 -0.04 3.93 3.81 1pjwA1 VAL 51 H 0.10 0.53 0.13 -0.55 8.24 8.45 1pjwA1 VAL 51 HA 0.04 -0.21 1.09 -0.75 4.13 4.30 1pjwA1 VAL 51 HB 0.05 0.27 0.30 -0.04 2.12 2.70 1pjwA1 VAL 51 HG13 0.04 -0.04 -0.10 -0.04 0.97 0.82 1pjwA1 VAL 51 HG23 0.12 -0.06 0.09 -0.04 0.95 1.06 1pjwA1 ALA 52 H 0.02 0.13 0.18 -0.55 8.40 8.18 1pjwA1 ALA 52 HA 0.05 0.19 0.50 -0.75 4.34 4.32 1pjwA1 ALA 52 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 1pjwA1 SER 53 H 0.02 0.68 -0.14 -0.55 8.46 8.48 1pjwA1 SER 53 HA -0.41 -0.02 0.23 -0.75 4.49 3.54 1pjwA1 SER 53 HB2 0.06 -0.08 -0.39 -0.04 3.95 3.50 1pjwA1 SER 53 HB3 -0.14 0.05 -0.02 -0.04 3.93 3.78 1pjwA1 LEU 54 H -1.32 0.12 0.15 -0.55 8.37 6.76 1pjwA1 LEU 54 HA -0.32 -0.02 0.27 -0.75 4.35 3.53 1pjwA1 LEU 54 HB2 -0.35 -0.10 -0.59 -0.04 1.64 0.56 1pjwA1 LEU 54 HB3 -0.17 0.14 0.35 -0.04 1.64 1.92 1pjwA1 LEU 54 HG -0.11 -0.03 0.13 -0.04 1.64 1.59 1pjwA1 LEU 54 HD13 -0.16 -0.02 -0.03 -0.04 0.93 0.68 1pjwA1 LEU 54 HD23 -0.08 0.00 0.02 -0.04 0.89 0.79 1pjwA1 ASN 55 H -0.08 0.27 -0.15 -0.55 8.53 8.01 1pjwA1 ASN 55 HA -0.02 0.12 0.81 -0.75 4.76 4.92 1pjwA1 ASN 55 HB2 -0.01 0.09 -0.01 -0.04 2.88 2.90 1pjwA1 ASN 55 HB3 -0.01 0.00 0.08 -0.04 2.79 2.83 1pjwA1 ASN 55 HD21 -0.08 -0.09 -0.95 -0.04 7.03 5.87 1pjwA1 ASN 55 HD22 -0.06 0.03 -0.29 -0.04 7.74 7.39 1pjwA1 ASP 56 H 0.02 0.20 -0.04 -0.55 8.40 8.03 1pjwA1 ASP 56 HA 0.05 0.24 0.74 -0.75 4.63 4.92 1pjwA1 ASP 56 HB2 0.08 -0.06 -0.04 -0.04 2.71 2.65 1pjwA1 ASP 56 HB3 0.04 0.02 -0.02 -0.04 2.70 2.70 1pjwA1 MET 57 H 0.01 0.00 -0.18 -0.55 8.47 7.75 1pjwA1 MET 57 HA 0.01 0.21 0.79 -0.75 4.52 4.78 1pjwA1 MET 57 HB2 0.01 -0.04 -0.03 -0.04 2.15 2.05 1pjwA1 MET 57 HB3 0.00 0.01 -0.00 -0.04 2.03 2.00 1pjwA1 MET 57 HG2 0.00 -0.02 -0.00 -0.04 2.63 2.57 1pjwA1 MET 57 HG3 0.00 0.03 0.05 -0.04 2.56 2.60 1pjwA1 MET 57 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 1pjwA1 THR 58 H 0.01 0.02 -0.15 -0.55 8.28 7.61 1pjwA1 THR 58 HA 0.01 0.22 0.83 -0.75 4.39 4.69 1pjwA1 THR 58 HB -0.00 0.12 -0.06 -0.04 4.32 4.34 1pjwA1 THR 58 HG23 0.00 0.03 -0.10 -0.04 1.22 1.11 1pjwA1 PRO 59 HA 0.01 0.06 0.47 -0.51 4.44 4.47 1pjwA1 PRO 59 HB2 0.00 0.07 -0.02 -0.04 2.28 2.29 1pjwA1 PRO 59 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1pjwA1 PRO 59 HG2 -0.00 0.03 0.11 -0.04 2.03 2.13 1pjwA1 PRO 59 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 1pjwA1 PRO 59 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 1pjwA1 PRO 59 HD3 0.01 0.17 0.14 -0.04 3.65 3.92 1pjwA1 VAL 60 H 0.01 0.23 0.36 -0.55 8.24 8.29 1pjwA1 VAL 60 HA -0.02 0.16 0.81 -0.75 4.13 4.33 1pjwA1 VAL 60 HB 0.01 -0.26 0.26 -0.04 2.12 2.09 1pjwA1 VAL 60 HG13 -0.03 0.02 0.04 -0.04 0.97 0.96 1pjwA1 VAL 60 HG23 -0.00 0.17 -0.34 -0.04 0.95 0.74 1pjwA1 GLY 61 H 0.02 0.23 0.47 -0.55 8.43 8.60 1pjwA1 GLY 61 HA2 -0.01 0.10 0.58 -0.51 4.01 4.18 1pjwA1 GLY 61 HA3 0.03 -0.13 0.06 -0.51 4.01 3.46 1pjwA1 ARG 62 H -0.00 0.14 -0.02 -0.55 8.46 8.02 1pjwA1 ARG 62 HA -0.00 0.17 0.82 -0.75 4.34 4.56 1pjwA1 ARG 62 HB2 -0.02 -0.01 -0.05 -0.04 1.90 1.78 1pjwA1 ARG 62 HB3 -0.02 0.03 -0.03 -0.04 1.80 1.74 1pjwA1 ARG 62 HG2 -0.01 0.25 -0.93 -0.04 1.67 0.94 1pjwA1 ARG 62 HG3 -0.02 0.13 -0.30 -0.04 1.67 1.44 1pjwA1 ARG 62 HD2 -0.01 -0.00 -0.14 -0.04 3.22 3.03 1pjwA1 ARG 62 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 1pjwA1 LEU 63 H -0.02 0.19 0.09 -0.55 8.37 8.08 1pjwA1 LEU 63 HA -0.01 0.14 0.90 -0.75 4.35 4.62 1pjwA1 LEU 63 HB2 -0.06 -0.04 0.17 -0.04 1.64 1.67 1pjwA1 LEU 63 HB3 -0.05 0.18 0.03 -0.04 1.64 1.76 1pjwA1 LEU 63 HG 0.01 0.02 -0.06 -0.04 1.64 1.57 1pjwA1 LEU 63 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.74 1pjwA1 LEU 63 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 1pjwA1 VAL 64 H -0.01 0.11 -0.16 -0.55 8.24 7.63 1pjwA1 VAL 64 HA -0.01 0.03 0.26 -0.75 4.13 3.66 1pjwA1 VAL 64 HB -0.01 -0.16 -0.12 -0.04 2.12 1.79 1pjwA1 VAL 64 HG13 -0.00 -0.00 -0.13 -0.04 0.97 0.80 1pjwA1 VAL 64 HG23 -0.00 -0.01 -0.16 -0.04 0.95 0.73 1pjwA1 THR 65 H -0.02 0.01 -0.14 -0.55 8.28 7.58 1pjwA1 THR 65 HA -0.02 0.03 0.45 -0.75 4.39 4.09 1pjwA1 THR 65 HB -0.03 0.13 0.05 -0.04 4.32 4.43 1pjwA1 THR 65 HG23 -0.01 -0.02 0.12 -0.04 1.22 1.26 1pjwA1 VAL 66 H -0.03 -0.01 0.14 -0.55 8.24 7.80 1pjwA1 VAL 66 HA -0.06 0.02 0.33 -0.75 4.13 3.67 1pjwA1 VAL 66 HB -0.04 0.04 0.07 -0.04 2.12 2.15 1pjwA1 VAL 66 HG13 -0.02 -0.01 0.10 -0.04 0.97 1.00 1pjwA1 VAL 66 HG23 -0.01 0.00 0.11 -0.04 0.95 1.01 1pjwA1 ASN 67 H -0.17 -0.00 0.15 -0.55 8.53 7.97 1pjwA1 ASN 67 HA -0.38 0.10 0.38 -0.75 4.76 4.10 1pjwA1 ASN 67 HB2 -0.96 -0.08 0.02 -0.04 2.88 1.82 1pjwA1 ASN 67 HB3 -1.74 0.05 0.02 -0.04 2.79 1.08 1pjwA1 ASN 67 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.99 1pjwA1 ASN 67 HD22 -0.16 0.05 0.07 -0.04 7.74 7.66 1pjwA1 PRO 68 HA -0.13 0.11 0.39 -0.51 4.44 4.31 1pjwA1 PRO 68 HB2 -0.10 0.04 0.26 -0.04 2.28 2.44 1pjwA1 PRO 68 HB3 -0.07 -0.01 0.10 -0.04 2.02 1.99 1pjwA1 PRO 68 HG2 -0.12 0.16 0.20 -0.04 2.03 2.23 1pjwA1 PRO 68 HG3 -0.11 0.04 0.15 -0.04 2.03 2.06 1pjwA1 PRO 68 HD2 -0.69 0.04 0.17 -0.04 3.68 3.16 1pjwA1 PRO 68 HD3 -0.27 0.14 0.21 -0.04 3.65 3.69 1pjwA1 PHE 69 H -0.17 0.73 0.03 -0.55 8.34 8.38 1pjwA1 PHE 69 HA -0.04 -0.07 1.10 -0.75 4.62 4.86 1pjwA1 PHE 69 HB2 0.00 0.04 0.04 -0.04 3.15 3.19 1pjwA1 PHE 69 HB3 0.01 -0.01 -0.16 -0.04 3.06 2.86 1pjwA1 PHE 69 HD2 -0.02 0.04 -0.18 -0.04 7.28 7.08 1pjwA1 PHE 69 HE2 -0.03 0.07 -0.15 -0.04 7.38 7.23 1pjwA1 PHE 69 HZ -0.01 0.03 -0.08 -0.04 7.32 7.22 1pjwA1 VAL 70 H 0.04 0.53 0.24 -0.55 8.24 8.49 1pjwA1 VAL 70 HA 0.02 0.11 0.52 -0.75 4.13 4.02 1pjwA1 VAL 70 HB -0.32 0.01 0.31 -0.04 2.12 2.08 1pjwA1 VAL 70 HG13 -0.11 0.03 0.12 -0.04 0.97 0.96 1pjwA1 VAL 70 HG23 -0.13 0.03 0.00 -0.04 0.95 0.81 1pjwA1 ALA 71 H 0.09 0.63 -0.27 -0.55 8.40 8.31 1pjwA1 ALA 71 HA 0.05 0.07 0.49 -0.75 4.34 4.20 1pjwA1 ALA 71 HB3 0.09 0.02 0.10 -0.04 1.41 1.58 1pjwA1 THR 72 H 0.04 0.57 -0.15 -0.55 8.28 8.19 1pjwA1 THR 72 HA 0.04 0.21 0.79 -0.75 4.39 4.67 1pjwA1 THR 72 HB 0.05 -0.16 -0.07 -0.04 4.32 4.09 1pjwA1 THR 72 HG23 0.03 -0.01 0.06 -0.04 1.22 1.26 1pjwA1 SER 73 H 0.03 0.19 0.17 -0.55 8.46 8.30 1pjwA1 SER 73 HA 0.04 0.22 0.71 -0.75 4.49 4.71 1pjwA1 SER 73 HB2 0.03 0.05 0.13 -0.04 3.95 4.11 1pjwA1 SER 73 HB3 0.03 0.03 0.08 -0.04 3.93 4.02 1pjwA1 SER 74 H 0.04 0.03 -0.08 -0.55 8.46 7.89 1pjwA1 SER 74 HA 0.03 0.26 0.84 -0.75 4.49 4.87 1pjwA1 SER 74 HB2 0.02 -0.00 0.03 -0.04 3.95 3.96 1pjwA1 SER 74 HB3 0.02 0.04 0.13 -0.04 3.93 4.08 1pjwA1 ALA 75 H 0.07 0.19 -0.35 -0.55 8.40 7.76 1pjwA1 ALA 75 HA 0.06 0.12 0.51 -0.75 4.34 4.28 1pjwA1 ALA 75 HB3 0.08 0.04 0.07 -0.04 1.41 1.55 1pjwA1 ASN 76 H 0.08 0.02 -0.82 -0.55 8.53 7.27 1pjwA1 ASN 76 HA 0.08 0.37 0.66 -0.75 4.76 5.11 1pjwA1 ASN 76 HB2 0.01 -0.03 -0.03 -0.04 2.88 2.80 1pjwA1 ASN 76 HB3 -0.04 0.00 0.15 -0.04 2.79 2.85 1pjwA1 ASN 76 HD21 0.03 0.00 0.01 -0.04 7.03 7.03 1pjwA1 ASN 76 HD22 0.06 0.03 -0.02 -0.04 7.74 7.76 1pjwA1 SER 77 H 0.04 0.08 -0.76 -0.55 8.46 7.28 1pjwA1 SER 77 HA -0.02 0.21 0.78 -0.75 4.49 4.70 1pjwA1 SER 77 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.91 1pjwA1 SER 77 HB3 0.00 -0.01 -0.16 -0.04 3.93 3.72 1pjwA1 LYS 78 H -0.02 0.13 0.03 -0.55 8.42 8.00 1pjwA1 LYS 78 HA -0.07 -0.01 0.02 -0.75 4.32 3.51 1pjwA1 LYS 78 HB2 -0.04 0.06 -0.05 -0.04 1.87 1.80 1pjwA1 LYS 78 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.75 1pjwA1 LYS 78 HG2 -0.02 -0.10 0.08 -0.04 1.46 1.39 1pjwA1 LYS 78 HG3 -0.02 0.04 0.08 -0.04 1.46 1.51 1pjwA1 LYS 78 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1pjwA1 LYS 78 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.64 1pjwA1 LYS 78 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1pjwA1 LYS 78 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1pjwA1 VAL 79 H -0.08 0.44 0.51 -0.55 8.24 8.56 1pjwA1 VAL 79 HA -0.02 0.02 0.43 -0.75 4.13 3.80 1pjwA1 VAL 79 HB -0.02 -0.09 0.13 -0.04 2.12 2.10 1pjwA1 VAL 79 HG13 0.02 -0.03 0.13 -0.04 0.97 1.04 1pjwA1 VAL 79 HG23 -0.17 -0.06 0.07 -0.04 0.95 0.75 1pjwA1 LEU 80 H -0.02 0.14 0.14 -0.55 8.37 8.09 1pjwA1 LEU 80 HA -0.04 0.32 1.14 -0.75 4.35 5.02 1pjwA1 LEU 80 HB2 -0.02 -0.01 -0.18 -0.04 1.64 1.39 1pjwA1 LEU 80 HB3 -0.02 -0.05 0.10 -0.04 1.64 1.63 1pjwA1 LEU 80 HG -0.03 0.01 -0.14 -0.04 1.64 1.43 1pjwA1 LEU 80 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.74 1pjwA1 LEU 80 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 1pjwA1 VAL 81 H -0.01 0.43 0.27 -0.55 8.24 8.38 1pjwA1 VAL 81 HA 0.00 0.18 0.91 -0.75 4.13 4.47 1pjwA1 VAL 81 HB 0.05 -0.00 -0.06 -0.04 2.12 2.07 1pjwA1 VAL 81 HG13 0.02 0.02 0.04 -0.04 0.97 1.01 1pjwA1 VAL 81 HG23 0.05 0.01 -0.21 -0.04 0.95 0.76 1pjwA1 GLU 82 H -0.00 0.13 0.22 -0.55 8.60 8.40 1pjwA1 GLU 82 HA -0.01 0.42 1.15 -0.75 4.29 5.10 1pjwA1 GLU 82 HB2 -0.01 -0.20 0.09 -0.04 2.09 1.93 1pjwA1 GLU 82 HB3 -0.01 0.05 0.05 -0.04 1.99 2.04 1pjwA1 GLU 82 HG2 -0.01 0.08 -0.17 -0.04 2.34 2.20 1pjwA1 GLU 82 HG3 -0.01 -0.11 -0.37 -0.04 2.34 1.81 1pjwA1 MET 83 H -0.01 0.70 0.39 -0.55 8.47 9.01 1pjwA1 MET 83 HA 0.00 0.07 1.11 -0.75 4.52 4.94 1pjwA1 MET 83 HB2 0.01 -0.05 -0.24 -0.04 2.15 1.83 1pjwA1 MET 83 HB3 0.01 -0.00 -0.07 -0.04 2.03 1.93 1pjwA1 MET 83 HG2 0.02 0.06 -0.00 -0.04 2.63 2.66 1pjwA1 MET 83 HG3 0.05 -0.05 -0.22 -0.04 2.56 2.30 1pjwA1 MET 83 HE3 0.06 -0.01 -0.16 -0.04 2.10 1.95 1pjwA1 GLU 84 H -0.01 0.59 0.21 -0.55 8.60 8.85 1pjwA1 GLU 84 HA -0.00 0.25 0.92 -0.75 4.29 4.70 1pjwA1 GLU 84 HB2 -0.02 -0.00 0.22 -0.04 2.09 2.26 1pjwA1 GLU 84 HB3 -0.00 0.05 0.09 -0.04 1.99 2.08 1pjwA1 GLU 84 HG2 -0.01 -0.06 -0.15 -0.04 2.34 2.07 1pjwA1 GLU 84 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.33 1pjwA1 PRO 85 HA -0.03 0.06 0.45 -0.51 4.44 4.42 1pjwA1 PRO 85 HB2 0.02 0.20 -0.16 -0.04 2.28 2.29 1pjwA1 PRO 85 HB3 0.03 -0.09 -0.05 -0.04 2.02 1.87 1pjwA1 PRO 85 HG2 0.01 0.02 -0.12 -0.04 2.03 1.91 1pjwA1 PRO 85 HG3 0.02 -0.01 -0.13 -0.04 2.03 1.88 1pjwA1 PRO 85 HD2 0.00 0.19 -0.10 -0.04 3.68 3.74 1pjwA1 PRO 85 HD3 0.01 -0.08 -0.63 -0.04 3.65 2.91 1pjwA1 PRO 86 HA -0.58 0.03 0.41 -0.51 4.44 3.80 1pjwA1 PRO 86 HB2 -0.21 0.09 -0.02 -0.04 2.28 2.10 1pjwA1 PRO 86 HB3 -0.24 0.03 0.10 -0.04 2.02 1.87 1pjwA1 PRO 86 HG2 -0.06 0.04 -0.04 -0.04 2.03 1.92 1pjwA1 PRO 86 HG3 -0.08 0.03 0.01 -0.04 2.03 1.96 1pjwA1 PRO 86 HD2 -0.03 -0.02 0.00 -0.04 3.68 3.59 1pjwA1 PRO 86 HD3 -0.07 0.38 0.07 -0.04 3.65 3.98 1pjwA1 PHE 87 H -1.61 0.05 0.13 -0.55 8.34 6.35 1pjwA1 PHE 87 HA -0.00 -0.02 0.35 -0.75 4.62 4.20 1pjwA1 PHE 87 HB2 0.00 0.01 0.07 -0.04 3.15 3.18 1pjwA1 PHE 87 HB3 -0.01 -0.03 0.07 -0.04 3.06 3.06 1pjwA1 PHE 87 HD2 0.00 0.02 0.03 -0.04 7.28 7.30 1pjwA1 PHE 87 HE2 0.02 -0.01 0.02 -0.04 7.38 7.36 1pjwA1 PHE 87 HZ 0.03 0.01 0.00 -0.04 7.32 7.32 1pjwA1 GLY 88 H 0.10 0.01 0.16 -0.55 8.43 8.15 1pjwA1 GLY 88 HA2 0.03 -0.05 0.43 -0.51 4.01 3.92 1pjwA1 GLY 88 HA3 0.06 0.25 0.92 -0.51 4.01 4.72 1pjwA1 ASP 89 H 0.10 0.09 0.25 -0.55 8.40 8.29 1pjwA1 ASP 89 HA 0.17 0.23 0.67 -0.75 4.63 4.95 1pjwA1 ASP 89 HB2 0.23 -0.02 0.05 -0.04 2.71 2.94 1pjwA1 ASP 89 HB3 0.41 -0.05 0.19 -0.04 2.70 3.21 1pjwA1 SER 90 H 0.26 0.36 0.38 -0.55 8.46 8.92 1pjwA1 SER 90 HA 0.13 -0.13 0.88 -0.75 4.49 4.62 1pjwA1 SER 90 HB2 0.14 0.03 -0.16 -0.04 3.95 3.92 1pjwA1 SER 90 HB3 0.10 0.19 -0.21 -0.04 3.93 3.97 1pjwA1 TYR 91 H 0.24 0.65 -0.27 -0.55 8.29 8.37 1pjwA1 TYR 91 HA 0.10 0.11 0.92 -0.75 4.56 4.94 1pjwA1 TYR 91 HB2 0.04 0.25 0.13 -0.04 3.06 3.44 1pjwA1 TYR 91 HB3 0.04 0.03 0.04 -0.04 2.98 3.05 1pjwA1 TYR 91 HD2 0.06 0.05 -0.26 -0.04 7.15 6.95 1pjwA1 TYR 91 HE2 -0.10 0.02 -0.07 -0.04 6.85 6.66 1pjwA1 ILE 92 H 0.12 0.40 0.34 -0.55 8.25 8.56 1pjwA1 ILE 92 HA 0.11 0.24 1.03 -0.75 4.18 4.80 1pjwA1 ILE 92 HB 0.18 -0.04 0.05 -0.04 1.89 2.04 1pjwA1 ILE 92 HG12 0.18 -0.01 -0.13 -0.04 1.49 1.49 1pjwA1 ILE 92 HG13 0.16 -0.05 -0.32 -0.04 1.21 0.96 1pjwA1 ILE 92 HG23 0.13 -0.02 -0.13 -0.04 0.93 0.87 1pjwA1 ILE 92 HD13 0.31 0.07 -0.12 -0.04 0.88 1.10 1pjwA1 VAL 93 H 0.07 0.55 0.35 -0.55 8.24 8.66 1pjwA1 VAL 93 HA 0.03 0.09 1.18 -0.75 4.13 4.68 1pjwA1 VAL 93 HB 0.04 -0.03 0.21 -0.04 2.12 2.30 1pjwA1 VAL 93 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 1pjwA1 VAL 93 HG23 0.03 0.02 -0.22 -0.04 0.95 0.73 1pjwA1 VAL 94 H 0.07 0.24 0.12 -0.55 8.24 8.12 1pjwA1 VAL 94 HA -0.05 0.16 0.86 -0.75 4.13 4.34 1pjwA1 VAL 94 HB 0.20 -0.02 0.15 -0.04 2.12 2.41 1pjwA1 VAL 94 HG13 -0.24 0.01 -0.10 -0.04 0.97 0.60 1pjwA1 VAL 94 HG23 0.19 -0.02 -0.21 -0.04 0.95 0.87 1pjwA1 GLY 95 H -0.03 0.63 0.28 -0.55 8.43 8.76 1pjwA1 GLY 95 HA2 -0.02 0.04 0.76 -0.51 4.01 4.28 1pjwA1 GLY 95 HA3 -0.01 -0.14 0.44 -0.51 4.01 3.79 1pjwA1 MET 96 H -0.01 0.33 0.13 -0.55 8.47 8.38 1pjwA1 MET 96 HA -0.01 0.25 0.82 -0.75 4.52 4.83 1pjwA1 MET 96 HB2 -0.01 -0.07 0.26 -0.04 2.15 2.30 1pjwA1 MET 96 HB3 -0.01 -0.10 0.08 -0.04 2.03 1.95 1pjwA1 MET 96 HG2 0.00 0.20 0.13 -0.04 2.63 2.93 1pjwA1 MET 96 HG3 0.00 -0.10 -0.20 -0.04 2.56 2.21 1pjwA1 MET 96 HE3 0.01 0.01 0.08 -0.04 2.10 2.16 1pjwA1 GLY 97 H -0.00 0.09 0.15 -0.55 8.43 8.12 1pjwA1 GLY 97 HA2 0.00 0.15 0.49 -0.51 4.01 4.14 1pjwA1 GLY 97 HA3 0.00 -0.02 0.33 -0.51 4.01 3.81 1pjwA1 ASP 98 H 0.00 -0.05 -0.05 -0.55 8.40 7.74 1pjwA1 ASP 98 HA 0.00 0.11 0.44 -0.75 4.63 4.43 1pjwA1 ASP 98 HB2 0.00 0.01 0.12 -0.04 2.71 2.81 1pjwA1 ASP 98 HB3 0.00 -0.07 0.22 -0.04 2.70 2.81 1pjwA1 LYS 99 H 0.01 0.02 0.09 -0.55 8.42 7.98 1pjwA1 LYS 99 HA 0.01 0.12 0.54 -0.75 4.32 4.24 1pjwA1 LYS 99 HB2 0.01 -0.01 0.10 -0.04 1.87 1.92 1pjwA1 LYS 99 HB3 0.01 -0.06 0.12 -0.04 1.79 1.82 1pjwA1 LYS 99 HG2 0.01 0.01 -0.15 -0.04 1.46 1.29 1pjwA1 LYS 99 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 1pjwA1 LYS 99 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1pjwA1 LYS 99 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1pjwA1 LYS 99 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1pjwA1 LYS 99 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1pjwA1 GLN 100 H 0.01 0.23 0.19 -0.55 8.47 8.35 1pjwA1 GLN 100 HA 0.00 0.02 0.92 -0.75 4.36 4.55 1pjwA1 GLN 100 HB2 0.00 0.03 -0.14 -0.04 2.15 2.01 1pjwA1 GLN 100 HB3 0.00 0.18 -0.28 -0.04 2.02 1.88 1pjwA1 GLN 100 HG2 0.01 0.08 -0.10 -0.04 2.40 2.34 1pjwA1 GLN 100 HG3 0.01 0.00 0.01 -0.04 2.39 2.36 1pjwA1 GLN 100 HE21 0.01 -0.07 -0.24 -0.04 6.97 6.62 1pjwA1 GLN 100 HE22 0.01 0.05 -0.25 -0.04 7.69 7.46 1pjwA1 ILE 101 H 0.01 0.41 -0.02 -0.55 8.25 8.09 1pjwA1 ILE 101 HA -0.01 0.15 0.93 -0.75 4.18 4.50 1pjwA1 ILE 101 HB 0.04 0.21 0.19 -0.04 1.89 2.30 1pjwA1 ILE 101 HG12 0.02 -0.02 0.01 -0.04 1.49 1.46 1pjwA1 ILE 101 HG13 0.01 -0.04 -0.39 -0.04 1.21 0.74 1pjwA1 ILE 101 HG23 -0.11 -0.04 -0.09 -0.04 0.93 0.66 1pjwA1 ILE 101 HD13 0.03 0.03 0.05 -0.04 0.88 0.95 1pjwA1 ASN 102 H -0.04 0.20 0.16 -0.55 8.53 8.31 1pjwA1 ASN 102 HA -0.02 0.15 1.08 -0.75 4.76 5.22 1pjwA1 ASN 102 HB2 -0.07 0.03 -0.05 -0.04 2.88 2.75 1pjwA1 ASN 102 HB3 -0.01 0.02 -0.19 -0.04 2.79 2.57 1pjwA1 ASN 102 HD21 -0.04 0.00 -0.06 -0.04 7.03 6.89 1pjwA1 ASN 102 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.66 1pjwA1 HIS 103 H -0.01 0.83 0.42 -0.55 8.41 9.10 1pjwA1 HIS 103 HA -0.27 0.13 0.91 -0.75 4.63 4.65 1pjwA1 HIS 103 HB2 -0.28 -0.01 0.01 -0.04 3.26 2.94 1pjwA1 HIS 103 HB3 -0.55 0.04 0.04 -0.04 3.20 2.68 1pjwA1 HIS 103 HD2 -1.43 -0.02 -0.03 -0.04 6.97 5.46 1pjwA1 HIS 103 HE1 -0.05 -0.02 0.04 -0.04 7.75 7.67 1pjwA1 HIS 104 H -0.60 0.19 0.25 -0.55 8.41 7.70 1pjwA1 HIS 104 HA -0.08 0.29 1.14 -0.75 4.63 5.22 1pjwA1 HIS 104 HB2 0.28 -0.03 0.03 -0.04 3.26 3.51 1pjwA1 HIS 104 HB3 -0.91 -0.01 -0.16 -0.04 3.20 2.08 1pjwA1 HIS 104 HD2 -0.44 -0.00 0.08 -0.04 6.97 6.56 1pjwA1 HIS 104 HE1 -0.10 -0.01 -0.06 -0.04 7.75 7.54 1pjwA1 TRP 105 H 0.26 0.40 0.34 -0.55 7.97 8.42 1pjwA1 TRP 105 HA -0.17 0.14 0.87 -0.75 4.62 4.71 1pjwA1 TRP 105 HB2 0.01 0.00 0.07 -0.04 3.23 3.27 1pjwA1 TRP 105 HB3 -0.02 0.04 -0.03 -0.04 3.23 3.19 1pjwA1 TRP 105 HD1 -0.03 -0.02 -0.21 -0.04 7.22 6.92 1pjwA1 TRP 105 HE1 -0.13 -0.03 -0.10 -0.04 10.20 9.90 1pjwA1 TRP 105 HE3 -0.08 -0.04 0.13 -0.04 7.59 7.56 1pjwA1 TRP 105 HZ2 -0.12 -0.01 -0.06 -0.04 7.44 7.20 1pjwA1 TRP 105 HZ3 -0.07 -0.01 0.05 -0.04 7.13 7.06 1pjwA1 TRP 105 HH2 -0.08 -0.00 -0.01 -0.04 7.19 7.06 1pjwA1 HIS 106 H 0.35 0.24 0.16 -0.55 8.41 8.62 1pjwA1 HIS 106 HA 0.17 0.10 0.98 -0.75 4.63 5.13 1pjwA1 HIS 106 HB2 0.17 0.01 -0.05 -0.04 3.26 3.35 1pjwA1 HIS 106 HB3 0.13 0.04 0.10 -0.04 3.20 3.43 1pjwA1 HIS 106 HD2 0.08 0.06 -0.34 -0.04 6.97 6.71 1pjwA1 HIS 106 HE1 0.05 0.10 -0.32 -0.04 7.75 7.53 1pjwA1 LYS 107 H -0.35 0.12 0.12 -0.55 8.42 7.75 1pjwA1 LYS 107 HA -0.02 0.23 0.86 -0.75 4.32 4.64 1pjwA1 LYS 107 HB2 -0.04 0.02 0.08 -0.04 1.87 1.89 1pjwA1 LYS 107 HB3 -0.02 0.05 -0.07 -0.04 1.79 1.72 1pjwA1 LYS 107 HG2 -0.06 0.02 0.01 -0.04 1.46 1.38 1pjwA1 LYS 107 HG3 -0.14 0.06 -0.13 -0.04 1.46 1.21 1pjwA1 LYS 107 HD2 0.02 0.05 -0.03 -0.04 1.69 1.69 1pjwA1 LYS 107 HD3 0.06 -0.12 0.02 -0.04 1.68 1.60 1pjwA1 LYS 107 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1pjwA1 LYS 107 HE3 -0.04 0.01 -0.19 -0.04 2.99 2.72 1pjwA1 ALA 108 H -1.00 0.03 0.13 -0.55 8.40 7.01 1pjwA1 ALA 108 HA 0.07 0.07 0.39 -0.75 4.34 4.11 1pjwA1 ALA 108 HB3 -0.04 0.02 -0.20 -0.04 1.41 1.15 1pjwA1 GLY 109 H 0.19 0.14 0.07 -0.55 8.43 8.28 1pjwA1 GLY 109 HA2 0.16 0.17 0.57 -0.51 4.01 4.39 1pjwA1 GLY 109 HA3 0.29 0.02 0.37 -0.51 4.01 4.18 1pjwA1 SER 110 H 0.07 0.06 0.09 -0.55 8.46 8.13 1pjwA1 SER 110 HA 0.04 0.16 0.65 -0.75 4.49 4.59 1pjwA1 SER 110 HB2 0.02 -0.02 0.06 -0.04 3.95 3.98 1pjwA1 SER 110 HB3 0.04 0.03 0.09 -0.04 3.93 4.05 1pjwA1 THR 111 H 0.02 0.11 0.07 -0.55 8.28 7.93 1pjwA1 THR 111 HA 0.02 0.27 0.69 -0.75 4.39 4.62 1pjwA1 THR 111 HB 0.02 0.07 -0.08 -0.04 4.32 4.29 1pjwA1 THR 111 HG23 0.01 0.01 0.07 -0.04 1.22 1.27