============================================================================= 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 5.712 16.374 13.979 -99.200 -91.000 PHE 17 1.000 -1.354 8.065 -0.686 -99.200 -91.000 PHE 19 1.000 -7.291 6.491 -6.577 -99.200 -91.000 HIS 28 0.900 4.971 -16.321 1.752 -99.200 -91.000 TYR 37 0.840 0.811 14.506 -0.633 -99.200 -91.000 PHE 69 1.000 5.597 12.629 7.195 -99.200 -91.000 PHE 87 1.000 -3.601 -14.661 3.662 -99.200 -91.000 TYR 91 0.840 -15.028 -2.464 0.364 -99.200 -91.000 HIS 103 0.900 -9.835 3.424 -5.112 -99.200 -91.000 HIS 104 0.900 -14.826 -0.626 -3.876 -99.200 -91.000 TRP 105 1.040 -5.485 -4.611 -2.304 -99.200 -91.000 TRP6 105 1.020 -5.130 -6.894 -2.942 -99.200 -91.000 HIS 106 0.900 -12.306 -9.348 -4.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjwA11 ASP 1 HA 0.00 -0.04 0.19 -0.75 4.63 4.03 1pjwA11 ASP 1 HB2 0.00 -0.05 0.04 -0.04 2.71 2.66 1pjwA11 ASP 1 HB3 0.00 -0.01 -0.04 -0.04 2.70 2.61 1pjwA11 LYS 2 H 0.00 0.13 0.08 -0.55 8.42 8.08 1pjwA11 LYS 2 HA 0.01 0.03 0.47 -0.75 4.32 4.08 1pjwA11 LYS 2 HB2 0.00 -0.01 0.13 -0.04 1.87 1.96 1pjwA11 LYS 2 HB3 0.01 0.03 -0.06 -0.04 1.79 1.72 1pjwA11 LYS 2 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 1pjwA11 LYS 2 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 1pjwA11 LYS 2 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1pjwA11 LYS 2 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1pjwA11 LYS 2 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1pjwA11 LYS 2 HE3 0.01 -0.00 0.00 -0.04 2.99 2.95 1pjwA11 LEU 3 H 0.01 0.11 0.18 -0.55 8.37 8.12 1pjwA11 LEU 3 HA 0.01 0.17 0.88 -0.75 4.35 4.65 1pjwA11 LEU 3 HB2 0.01 0.05 -0.00 -0.04 1.64 1.66 1pjwA11 LEU 3 HB3 0.01 -0.05 0.11 -0.04 1.64 1.67 1pjwA11 LEU 3 HG 0.01 0.22 -0.20 -0.04 1.64 1.63 1pjwA11 LEU 3 HD13 0.01 0.00 0.08 -0.04 0.93 0.99 1pjwA11 LEU 3 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1pjwA11 ALA 4 H 0.01 0.13 0.15 -0.55 8.40 8.14 1pjwA11 ALA 4 HA 0.01 0.14 0.66 -0.75 4.34 4.39 1pjwA11 ALA 4 HB3 0.01 0.01 0.02 -0.04 1.41 1.40 1pjwA11 LEU 5 H 0.02 0.16 0.08 -0.55 8.37 8.08 1pjwA11 LEU 5 HA 0.03 0.19 0.80 -0.75 4.35 4.62 1pjwA11 LEU 5 HB2 0.03 -0.00 0.09 -0.04 1.64 1.72 1pjwA11 LEU 5 HB3 0.02 0.04 0.03 -0.04 1.64 1.69 1pjwA11 LEU 5 HG 0.02 -0.02 0.23 -0.04 1.64 1.83 1pjwA11 LEU 5 HD13 0.02 0.00 0.09 -0.04 0.93 1.00 1pjwA11 LEU 5 HD23 0.01 0.02 0.07 -0.04 0.89 0.96 1pjwA11 LYS 6 H 0.03 0.26 -0.02 -0.55 8.42 8.14 1pjwA11 LYS 6 HA 0.03 0.15 0.80 -0.75 4.32 4.55 1pjwA11 LYS 6 HB2 0.01 0.02 -0.03 -0.04 1.87 1.83 1pjwA11 LYS 6 HB3 0.02 -0.02 -0.08 -0.04 1.79 1.66 1pjwA11 LYS 6 HG2 0.03 -0.00 0.17 -0.04 1.46 1.61 1pjwA11 LYS 6 HG3 0.02 -0.02 -0.13 -0.04 1.46 1.29 1pjwA11 LYS 6 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 1pjwA11 LYS 6 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1pjwA11 LYS 6 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 1pjwA11 LYS 6 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1pjwA11 GLY 7 H 0.04 0.21 0.12 -0.55 8.43 8.26 1pjwA11 GLY 7 HA2 0.14 0.14 0.94 -0.51 4.01 4.71 1pjwA11 GLY 7 HA3 0.17 0.03 0.27 -0.51 4.01 3.97 1pjwA11 THR 8 H -0.04 0.11 0.07 -0.55 8.28 7.87 1pjwA11 THR 8 HA -0.11 0.03 0.33 -0.75 4.39 3.89 1pjwA11 THR 8 HB -0.25 0.01 0.06 -0.04 4.32 4.09 1pjwA11 THR 8 HG23 -0.08 0.00 0.03 -0.04 1.22 1.13 1pjwA11 THR 9 H -0.15 0.07 0.12 -0.55 8.28 7.76 1pjwA11 THR 9 HA -0.07 0.04 0.38 -0.75 4.39 3.98 1pjwA11 THR 9 HB -0.10 0.02 0.14 -0.04 4.32 4.35 1pjwA11 THR 9 HG23 -0.05 0.01 0.07 -0.04 1.22 1.21 1pjwA11 TYR 10 H 0.02 0.13 0.29 -0.55 8.29 8.18 1pjwA11 TYR 10 HA -0.05 0.14 0.81 -0.75 4.56 4.71 1pjwA11 TYR 10 HB2 -0.08 0.07 0.06 -0.04 3.06 3.07 1pjwA11 TYR 10 HB3 -0.14 -0.04 -0.04 -0.04 2.98 2.71 1pjwA11 TYR 10 HD2 -0.04 -0.03 0.00 -0.04 7.15 7.04 1pjwA11 TYR 10 HE2 0.00 -0.03 -0.01 -0.04 6.85 6.77 1pjwA11 GLY 11 H 0.12 0.17 0.12 -0.55 8.43 8.30 1pjwA11 GLY 11 HA2 -0.01 0.16 0.89 -0.51 4.01 4.55 1pjwA11 GLY 11 HA3 -0.00 0.03 0.28 -0.51 4.01 3.81 1pjwA11 MET 12 H -0.05 0.19 0.12 -0.55 8.47 8.18 1pjwA11 MET 12 HA -0.19 -0.14 0.65 -0.75 4.52 4.09 1pjwA11 MET 12 HB2 -0.09 0.10 -0.08 -0.04 2.15 2.03 1pjwA11 MET 12 HB3 -0.08 -0.00 0.03 -0.04 2.03 1.93 1pjwA11 MET 12 HG2 -0.04 0.02 0.13 -0.04 2.63 2.70 1pjwA11 MET 12 HG3 -0.05 -0.05 0.27 -0.04 2.56 2.69 1pjwA11 MET 12 HE3 -0.05 -0.00 -0.04 -0.04 2.10 1.97 1pjwA11 CYS 13 H -0.16 0.02 0.03 -0.55 8.50 7.84 1pjwA11 CYS 13 HA -0.03 0.01 0.74 -0.75 4.58 4.55 1pjwA11 CYS 13 HB2 0.01 0.05 -0.03 -0.04 2.97 2.96 1pjwA11 CYS 13 HB3 0.00 -0.04 -0.04 -0.04 2.97 2.85 1pjwA11 THR 14 H -0.04 0.02 0.08 -0.55 8.28 7.79 1pjwA11 THR 14 HA 0.12 0.13 0.43 -0.75 4.39 4.32 1pjwA11 THR 14 HB -0.30 -0.09 -0.13 -0.04 4.32 3.75 1pjwA11 THR 14 HG23 -0.60 -0.02 0.03 -0.04 1.22 0.58 1pjwA11 GLU 15 H 0.02 0.01 0.07 -0.55 8.60 8.15 1pjwA11 GLU 15 HA -0.07 0.14 0.14 -0.75 4.29 3.75 1pjwA11 GLU 15 HB2 0.00 0.09 0.16 -0.04 2.09 2.31 1pjwA11 GLU 15 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 1pjwA11 GLU 15 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 1pjwA11 GLU 15 HG3 0.06 -0.07 -0.13 -0.04 2.34 2.16 1pjwA11 LYS 16 H 0.24 -0.08 -0.96 -0.55 8.42 7.07 1pjwA11 LYS 16 HA 0.05 0.12 0.39 -0.75 4.32 4.13 1pjwA11 LYS 16 HB2 0.03 -0.04 -0.14 -0.04 1.87 1.69 1pjwA11 LYS 16 HB3 -0.16 0.08 -0.31 -0.04 1.79 1.36 1pjwA11 LYS 16 HG2 -0.07 0.10 0.00 -0.04 1.46 1.45 1pjwA11 LYS 16 HG3 0.01 0.02 -0.14 -0.04 1.46 1.31 1pjwA11 LYS 16 HD2 0.11 -0.12 -0.13 -0.04 1.69 1.52 1pjwA11 LYS 16 HD3 0.06 -0.03 -0.06 -0.04 1.68 1.61 1pjwA11 LYS 16 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.93 1pjwA11 LYS 16 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1pjwA11 PHE 17 H 0.23 0.54 -0.24 -0.55 8.34 8.32 1pjwA11 PHE 17 HA 0.09 0.12 0.53 -0.75 4.62 4.60 1pjwA11 PHE 17 HB2 0.06 0.07 -0.03 -0.04 3.15 3.21 1pjwA11 PHE 17 HB3 0.07 -0.05 -0.18 -0.04 3.06 2.85 1pjwA11 PHE 17 HD2 0.16 0.01 -0.25 -0.04 7.28 7.15 1pjwA11 PHE 17 HE2 0.03 -0.03 -0.13 -0.04 7.38 7.21 1pjwA11 PHE 17 HZ 0.02 -0.04 -0.13 -0.04 7.32 7.12 1pjwA11 SER 18 H -0.24 0.18 0.03 -0.55 8.46 7.89 1pjwA11 SER 18 HA -0.68 0.16 0.91 -0.75 4.49 4.13 1pjwA11 SER 18 HB2 -0.17 0.14 -0.08 -0.04 3.95 3.80 1pjwA11 SER 18 HB3 -0.17 -0.32 0.15 -0.04 3.93 3.55 1pjwA11 PHE 19 H -1.27 0.18 0.10 -0.55 8.34 6.79 1pjwA11 PHE 19 HA -0.02 0.06 0.58 -0.75 4.62 4.49 1pjwA11 PHE 19 HB2 0.05 0.02 0.09 -0.04 3.15 3.27 1pjwA11 PHE 19 HB3 0.08 0.02 -0.02 -0.04 3.06 3.10 1pjwA11 PHE 19 HD2 0.06 0.01 -0.12 -0.04 7.28 7.20 1pjwA11 PHE 19 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.26 1pjwA11 PHE 19 HZ -0.13 0.01 -0.03 -0.04 7.32 7.13 1pjwA11 ALA 20 H 0.05 0.40 0.41 -0.55 8.40 8.71 1pjwA11 ALA 20 HA 0.01 0.11 0.83 -0.75 4.34 4.54 1pjwA11 ALA 20 HB3 -0.02 -0.04 0.09 -0.04 1.41 1.40 1pjwA11 LYS 21 H 0.04 0.19 0.27 -0.55 8.42 8.36 1pjwA11 LYS 21 HA 0.00 0.13 0.76 -0.75 4.32 4.46 1pjwA11 LYS 21 HB2 0.01 -0.08 0.05 -0.04 1.87 1.81 1pjwA11 LYS 21 HB3 -0.00 0.02 0.10 -0.04 1.79 1.87 1pjwA11 LYS 21 HG2 0.00 0.38 -0.59 -0.04 1.46 1.22 1pjwA11 LYS 21 HG3 0.00 -0.06 -0.28 -0.04 1.46 1.09 1pjwA11 LYS 21 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1pjwA11 LYS 21 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 1pjwA11 LYS 21 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1pjwA11 LYS 21 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1pjwA11 ASN 22 H -0.03 0.09 0.13 -0.55 8.53 8.17 1pjwA11 ASN 22 HA -0.09 0.04 0.44 -0.75 4.76 4.38 1pjwA11 ASN 22 HB2 -0.19 0.05 0.14 -0.04 2.88 2.84 1pjwA11 ASN 22 HB3 -0.10 -0.05 0.14 -0.04 2.79 2.74 1pjwA11 ASN 22 HD21 -0.13 -0.01 0.03 -0.04 7.03 6.88 1pjwA11 ASN 22 HD22 -0.07 -0.04 -0.03 -0.04 7.74 7.56 1pjwA11 PRO 23 HA 0.10 0.38 0.62 -0.51 4.44 5.03 1pjwA11 PRO 23 HB2 0.53 0.01 -0.05 -0.04 2.28 2.73 1pjwA11 PRO 23 HB3 0.38 -0.01 0.02 -0.04 2.02 2.38 1pjwA11 PRO 23 HG2 -1.17 0.02 0.06 -0.04 2.03 0.90 1pjwA11 PRO 23 HG3 -1.25 -0.02 0.04 -0.04 2.03 0.75 1pjwA11 PRO 23 HD2 -0.38 0.08 0.23 -0.04 3.68 3.57 1pjwA11 PRO 23 HD3 -0.23 0.11 0.19 -0.04 3.65 3.67 1pjwA11 ALA 24 H 0.13 0.47 0.43 -0.55 8.40 8.88 1pjwA11 ALA 24 HA 0.08 0.15 0.86 -0.75 4.34 4.67 1pjwA11 ALA 24 HB3 0.04 0.05 -0.01 -0.04 1.41 1.45 1pjwA11 ASP 25 H 0.09 0.13 0.18 -0.55 8.40 8.25 1pjwA11 ASP 25 HA 0.11 0.18 0.73 -0.75 4.63 4.90 1pjwA11 ASP 25 HB2 0.08 0.00 0.04 -0.04 2.71 2.79 1pjwA11 ASP 25 HB3 0.12 -0.01 0.05 -0.04 2.70 2.82 1pjwA11 THR 26 H 0.07 0.06 0.22 -0.55 8.28 8.09 1pjwA11 THR 26 HA 0.05 0.19 0.87 -0.75 4.39 4.75 1pjwA11 THR 26 HB 0.04 -0.02 -0.07 -0.04 4.32 4.23 1pjwA11 THR 26 HG23 0.04 0.03 -0.10 -0.04 1.22 1.15 1pjwA11 GLY 27 H 0.06 -0.01 0.09 -0.55 8.43 8.03 1pjwA11 GLY 27 HA2 0.07 0.26 0.85 -0.51 4.01 4.69 1pjwA11 GLY 27 HA3 0.07 -0.01 0.35 -0.51 4.01 3.91 1pjwA11 HIS 28 H 0.13 0.21 0.02 -0.55 8.41 8.23 1pjwA11 HIS 28 HA 0.04 0.19 0.92 -0.75 4.63 5.02 1pjwA11 HIS 28 HB2 0.02 -0.01 -0.07 -0.04 3.26 3.16 1pjwA11 HIS 28 HB3 0.03 0.03 0.21 -0.04 3.20 3.43 1pjwA11 HIS 28 HD2 0.03 0.01 -0.02 -0.04 6.97 6.94 1pjwA11 HIS 28 HE1 -0.01 -0.00 -0.00 -0.04 7.75 7.69 1pjwA11 GLY 29 H -0.04 0.13 0.02 -0.55 8.43 7.99 1pjwA11 GLY 29 HA2 -0.00 0.06 0.27 -0.51 4.01 3.83 1pjwA11 GLY 29 HA3 0.00 0.22 0.76 -0.51 4.01 4.48 1pjwA11 THR 30 H 0.03 -0.05 -0.07 -0.55 8.28 7.64 1pjwA11 THR 30 HA 0.01 0.22 0.75 -0.75 4.39 4.62 1pjwA11 THR 30 HB 0.04 0.04 -0.04 -0.04 4.32 4.32 1pjwA11 THR 30 HG23 0.03 0.05 -0.13 -0.04 1.22 1.13 1pjwA11 VAL 31 H 0.02 0.54 0.19 -0.55 8.24 8.44 1pjwA11 VAL 31 HA 0.14 0.26 0.87 -0.75 4.13 4.64 1pjwA11 VAL 31 HB 0.06 0.04 0.21 -0.04 2.12 2.40 1pjwA11 VAL 31 HG13 0.52 -0.00 -0.08 -0.04 0.97 1.36 1pjwA11 VAL 31 HG23 -0.07 -0.03 -0.07 -0.04 0.95 0.74 1pjwA11 VAL 32 H 0.15 0.63 0.42 -0.55 8.24 8.89 1pjwA11 VAL 32 HA 0.08 0.34 1.08 -0.75 4.13 4.88 1pjwA11 VAL 32 HB 0.06 -0.01 -0.07 -0.04 2.12 2.06 1pjwA11 VAL 32 HG13 0.05 0.02 -0.12 -0.04 0.97 0.88 1pjwA11 VAL 32 HG23 0.07 -0.02 -0.10 -0.04 0.95 0.86 1pjwA11 ILE 33 H 0.07 0.49 0.26 -0.55 8.25 8.52 1pjwA11 ILE 33 HA 0.06 0.24 0.67 -0.75 4.18 4.39 1pjwA11 ILE 33 HB 0.16 0.02 -0.32 -0.04 1.89 1.71 1pjwA11 ILE 33 HG12 0.11 -0.06 -0.22 -0.04 1.49 1.28 1pjwA11 ILE 33 HG13 0.06 0.01 -0.14 -0.04 1.21 1.10 1pjwA11 ILE 33 HG23 0.11 -0.03 -0.13 -0.04 0.93 0.84 1pjwA11 ILE 33 HD13 0.10 0.06 -0.07 -0.04 0.88 0.93 1pjwA11 GLU 34 H 0.02 0.26 0.09 -0.55 8.60 8.43 1pjwA11 GLU 34 HA -0.03 0.38 1.02 -0.75 4.29 4.91 1pjwA11 GLU 34 HB2 0.00 -0.03 0.04 -0.04 2.09 2.07 1pjwA11 GLU 34 HB3 -0.01 -0.10 0.16 -0.04 1.99 1.99 1pjwA11 GLU 34 HG2 -0.02 -0.05 -0.08 -0.04 2.34 2.16 1pjwA11 GLU 34 HG3 -0.02 0.26 -0.08 -0.04 2.34 2.46 1pjwA11 LEU 35 H -0.14 0.40 0.11 -0.55 8.37 8.18 1pjwA11 LEU 35 HA -0.12 0.24 1.17 -0.75 4.35 4.88 1pjwA11 LEU 35 HB2 -0.86 -0.06 -0.04 -0.04 1.64 0.65 1pjwA11 LEU 35 HB3 -0.33 0.07 -0.04 -0.04 1.64 1.30 1pjwA11 LEU 35 HG -0.01 -0.05 -0.54 -0.04 1.64 1.01 1pjwA11 LEU 35 HD13 -0.09 -0.00 -0.38 -0.04 0.93 0.42 1pjwA11 LEU 35 HD23 0.15 -0.00 -0.22 -0.04 0.89 0.77 1pjwA11 SER 36 H -0.16 0.25 0.16 -0.55 8.46 8.16 1pjwA11 SER 36 HA -0.07 0.31 0.60 -0.75 4.49 4.57 1pjwA11 SER 36 HB2 -0.09 0.00 -0.12 -0.04 3.95 3.70 1pjwA11 SER 36 HB3 -0.05 -0.05 -0.44 -0.04 3.93 3.35 1pjwA11 TYR 37 H 0.09 0.44 0.17 -0.55 8.29 8.44 1pjwA11 TYR 37 HA 0.09 0.38 0.86 -0.75 4.56 5.14 1pjwA11 TYR 37 HB2 0.23 -0.08 0.08 -0.04 3.06 3.26 1pjwA11 TYR 37 HB3 0.06 0.42 0.43 -0.04 2.98 3.85 1pjwA11 TYR 37 HD2 0.17 0.12 -0.16 -0.04 7.15 7.23 1pjwA11 TYR 37 HE2 0.06 -0.15 -0.14 -0.04 6.85 6.57 1pjwA11 SER 38 H -0.15 0.39 -0.03 -0.55 8.46 8.12 1pjwA11 SER 38 HA -0.24 0.17 0.66 -0.75 4.49 4.33 1pjwA11 SER 38 HB2 -0.13 -0.05 0.15 -0.04 3.95 3.87 1pjwA11 SER 38 HB3 -0.11 0.02 -0.03 -0.04 3.93 3.76 1pjwA11 GLY 39 H -1.02 0.41 -0.19 -0.55 8.43 7.08 1pjwA11 GLY 39 HA2 -0.23 0.16 0.91 -0.51 4.01 4.34 1pjwA11 GLY 39 HA3 -0.49 0.01 0.25 -0.51 4.01 3.28 1pjwA11 SER 40 H -0.07 0.19 0.10 -0.55 8.46 8.13 1pjwA11 SER 40 HA -0.04 0.16 0.52 -0.75 4.49 4.39 1pjwA11 SER 40 HB2 -0.02 0.03 0.15 -0.04 3.95 4.06 1pjwA11 SER 40 HB3 -0.04 0.02 0.06 -0.04 3.93 3.93 1pjwA11 ASP 41 H 0.03 -0.02 -0.63 -0.55 8.40 7.24 1pjwA11 ASP 41 HA 0.04 0.15 0.68 -0.75 4.63 4.74 1pjwA11 ASP 41 HB2 0.05 -0.12 -0.05 -0.04 2.71 2.55 1pjwA11 ASP 41 HB3 0.12 0.13 -0.12 -0.04 2.70 2.79 1pjwA11 GLY 42 H 0.13 0.05 -0.15 -0.55 8.43 7.92 1pjwA11 GLY 42 HA2 0.14 -0.00 0.26 -0.51 4.01 3.89 1pjwA11 GLY 42 HA3 0.10 0.21 0.80 -0.51 4.01 4.61 1pjwA11 PRO 43 HA 0.09 0.10 0.49 -0.51 4.44 4.62 1pjwA11 PRO 43 HB2 0.30 -0.04 -0.06 -0.04 2.28 2.44 1pjwA11 PRO 43 HB3 0.07 0.02 0.23 -0.04 2.02 2.29 1pjwA11 PRO 43 HG2 0.12 0.03 0.08 -0.04 2.03 2.23 1pjwA11 PRO 43 HG3 0.07 0.01 0.03 -0.04 2.03 2.10 1pjwA11 PRO 43 HD2 0.09 0.16 0.23 -0.04 3.68 4.12 1pjwA11 PRO 43 HD3 0.10 0.11 0.18 -0.04 3.65 4.00 1pjwA11 CYS 44 H 0.15 0.18 0.16 -0.55 8.50 8.44 1pjwA11 CYS 44 HA -0.49 0.06 0.49 -0.75 4.58 3.89 1pjwA11 CYS 44 HB2 -0.02 0.07 -0.52 -0.04 2.97 2.47 1pjwA11 CYS 44 HB3 -0.11 -0.13 0.18 -0.04 2.97 2.87 1pjwA11 LYS 45 H -0.55 0.25 0.20 -0.55 8.42 7.77 1pjwA11 LYS 45 HA -0.17 0.08 0.56 -0.75 4.32 4.03 1pjwA11 LYS 45 HB2 -0.18 -0.15 0.07 -0.04 1.87 1.57 1pjwA11 LYS 45 HB3 -0.14 0.15 0.01 -0.04 1.79 1.76 1pjwA11 LYS 45 HG2 -0.41 0.07 -0.08 -0.04 1.46 1.00 1pjwA11 LYS 45 HG3 -0.22 0.04 -0.11 -0.04 1.46 1.12 1pjwA11 LYS 45 HD2 -0.40 0.05 -0.13 -0.04 1.69 1.17 1pjwA11 LYS 45 HD3 -1.47 -0.12 -0.18 -0.04 1.68 -0.12 1pjwA11 LYS 45 HE2 -0.66 0.01 -0.09 -0.04 2.99 2.21 1pjwA11 LYS 45 HE3 -0.92 0.02 -0.10 -0.04 2.99 1.95 1pjwA11 ILE 46 H -0.04 0.88 0.21 -0.55 8.25 8.75 1pjwA11 ILE 46 HA -0.21 0.02 0.47 -0.75 4.18 3.70 1pjwA11 ILE 46 HB -0.17 -0.05 0.02 -0.04 1.89 1.66 1pjwA11 ILE 46 HG12 -0.13 0.12 -0.14 -0.04 1.49 1.29 1pjwA11 ILE 46 HG13 0.02 -0.04 -0.43 -0.04 1.21 0.71 1pjwA11 ILE 46 HG23 -0.85 0.02 -0.22 -0.04 0.93 -0.16 1pjwA11 ILE 46 HD13 0.09 0.01 -0.12 -0.04 0.88 0.81 1pjwA11 PRO 47 HA -0.07 0.07 0.45 -0.51 4.44 4.38 1pjwA11 PRO 47 HB2 -0.05 0.24 0.28 -0.04 2.28 2.70 1pjwA11 PRO 47 HB3 -0.06 -0.02 0.11 -0.04 2.02 2.01 1pjwA11 PRO 47 HG2 -0.08 0.08 -0.15 -0.04 2.03 1.84 1pjwA11 PRO 47 HG3 -0.06 -0.03 0.03 -0.04 2.03 1.93 1pjwA11 PRO 47 HD2 -0.16 -0.07 -0.08 -0.04 3.68 3.33 1pjwA11 PRO 47 HD3 -0.11 0.40 0.04 -0.04 3.65 3.94 1pjwA11 ILE 48 H -0.06 0.30 0.29 -0.55 8.25 8.23 1pjwA11 ILE 48 HA -0.05 0.32 1.07 -0.75 4.18 4.77 1pjwA11 ILE 48 HB -0.06 0.03 -0.03 -0.04 1.89 1.79 1pjwA11 ILE 48 HG12 -0.09 -0.04 -0.16 -0.04 1.49 1.16 1pjwA11 ILE 48 HG13 -0.21 0.07 -0.72 -0.04 1.21 0.30 1pjwA11 ILE 48 HG23 0.03 -0.03 -0.31 -0.04 0.93 0.58 1pjwA11 ILE 48 HD13 -0.43 -0.00 -0.23 -0.04 0.88 0.18 1pjwA11 VAL 49 H 0.00 0.48 0.30 -0.55 8.24 8.47 1pjwA11 VAL 49 HA 0.00 0.18 0.94 -0.75 4.13 4.50 1pjwA11 VAL 49 HB 0.02 0.03 0.02 -0.04 2.12 2.15 1pjwA11 VAL 49 HG13 0.00 0.05 -0.15 -0.04 0.97 0.83 1pjwA11 VAL 49 HG23 0.03 0.00 0.15 -0.04 0.95 1.10 1pjwA11 SER 50 H 0.00 0.26 0.07 -0.55 8.46 8.24 1pjwA11 SER 50 HA 0.03 0.17 0.88 -0.75 4.49 4.82 1pjwA11 SER 50 HB2 -0.02 0.16 -0.17 -0.04 3.95 3.88 1pjwA11 SER 50 HB3 -0.04 -0.13 -0.15 -0.04 3.93 3.56 1pjwA11 VAL 51 H 0.06 0.60 0.19 -0.55 8.24 8.54 1pjwA11 VAL 51 HA -0.02 -0.26 1.14 -0.75 4.13 4.24 1pjwA11 VAL 51 HB 0.00 0.27 0.32 -0.04 2.12 2.67 1pjwA11 VAL 51 HG13 0.01 -0.08 -0.18 -0.04 0.97 0.68 1pjwA11 VAL 51 HG23 0.08 0.01 0.07 -0.04 0.95 1.07 1pjwA11 ALA 52 H -0.04 0.13 0.23 -0.55 8.40 8.18 1pjwA11 ALA 52 HA -0.03 0.16 0.58 -0.75 4.34 4.30 1pjwA11 ALA 52 HB3 -0.06 0.03 0.12 -0.04 1.41 1.46 1pjwA11 SER 53 H -0.03 0.81 -0.08 -0.55 8.46 8.62 1pjwA11 SER 53 HA -0.52 -0.03 0.27 -0.75 4.49 3.46 1pjwA11 SER 53 HB2 0.02 -0.09 -0.31 -0.04 3.95 3.53 1pjwA11 SER 53 HB3 -0.16 0.04 0.03 -0.04 3.93 3.80 1pjwA11 LEU 54 H -1.20 0.11 0.15 -0.55 8.37 6.88 1pjwA11 LEU 54 HA -0.29 -0.02 0.28 -0.75 4.35 3.56 1pjwA11 LEU 54 HB2 -0.35 -0.05 -0.72 -0.04 1.64 0.49 1pjwA11 LEU 54 HB3 -0.17 0.06 0.31 -0.04 1.64 1.79 1pjwA11 LEU 54 HG -0.16 -0.04 0.04 -0.04 1.64 1.45 1pjwA11 LEU 54 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.70 1pjwA11 LEU 54 HD23 -0.08 -0.00 0.09 -0.04 0.89 0.85 1pjwA11 ASN 55 H -0.12 0.26 -0.17 -0.55 8.53 7.95 1pjwA11 ASN 55 HA -0.04 0.13 0.83 -0.75 4.76 4.92 1pjwA11 ASN 55 HB2 -0.05 0.08 0.04 -0.04 2.88 2.90 1pjwA11 ASN 55 HB3 -0.04 0.02 0.11 -0.04 2.79 2.84 1pjwA11 ASN 55 HD21 -0.05 0.01 -0.09 -0.04 7.03 6.86 1pjwA11 ASN 55 HD22 -0.04 -0.06 -0.01 -0.04 7.74 7.59 1pjwA11 ASP 56 H -0.00 0.21 -0.04 -0.55 8.40 8.02 1pjwA11 ASP 56 HA 0.03 0.22 0.72 -0.75 4.63 4.85 1pjwA11 ASP 56 HB2 0.03 -0.00 0.00 -0.04 2.71 2.70 1pjwA11 ASP 56 HB3 0.03 0.05 0.08 -0.04 2.70 2.82 1pjwA11 MET 57 H -0.01 0.01 -0.16 -0.55 8.47 7.76 1pjwA11 MET 57 HA 0.00 0.20 0.75 -0.75 4.52 4.72 1pjwA11 MET 57 HB2 -0.00 -0.06 0.00 -0.04 2.15 2.05 1pjwA11 MET 57 HB3 -0.01 0.02 -0.01 -0.04 2.03 1.99 1pjwA11 MET 57 HG2 -0.00 0.04 0.12 -0.04 2.63 2.74 1pjwA11 MET 57 HG3 -0.00 -0.00 0.03 -0.04 2.56 2.54 1pjwA11 MET 57 HE3 -0.01 0.00 0.00 -0.04 2.10 2.06 1pjwA11 THR 58 H -0.01 -0.00 -0.19 -0.55 8.28 7.54 1pjwA11 THR 58 HA -0.01 0.24 0.83 -0.75 4.39 4.69 1pjwA11 THR 58 HB -0.02 -0.04 -0.00 -0.04 4.32 4.21 1pjwA11 THR 58 HG23 -0.02 0.04 -0.01 -0.04 1.22 1.19 1pjwA11 PRO 59 HA -0.01 0.02 0.46 -0.51 4.44 4.40 1pjwA11 PRO 59 HB2 -0.02 0.10 0.00 -0.04 2.28 2.32 1pjwA11 PRO 59 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 1pjwA11 PRO 59 HG2 -0.02 0.04 0.13 -0.04 2.03 2.14 1pjwA11 PRO 59 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1pjwA11 PRO 59 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 1pjwA11 PRO 59 HD3 -0.01 0.17 0.08 -0.04 3.65 3.85 1pjwA11 VAL 60 H -0.03 0.13 0.44 -0.55 8.24 8.22 1pjwA11 VAL 60 HA -0.05 0.18 0.88 -0.75 4.13 4.39 1pjwA11 VAL 60 HB -0.06 -0.25 0.24 -0.04 2.12 2.01 1pjwA11 VAL 60 HG13 -0.09 0.01 0.03 -0.04 0.97 0.87 1pjwA11 VAL 60 HG23 -0.04 0.12 -0.22 -0.04 0.95 0.77 1pjwA11 GLY 61 H -0.05 0.06 0.47 -0.55 8.43 8.36 1pjwA11 GLY 61 HA2 -0.13 0.04 0.43 -0.51 4.01 3.83 1pjwA11 GLY 61 HA3 -0.08 -0.15 0.07 -0.51 4.01 3.34 1pjwA11 ARG 62 H -0.10 0.14 -0.04 -0.55 8.46 7.91 1pjwA11 ARG 62 HA -0.03 0.17 0.81 -0.75 4.34 4.53 1pjwA11 ARG 62 HB2 -0.06 -0.01 -0.02 -0.04 1.90 1.77 1pjwA11 ARG 62 HB3 -0.03 0.02 0.03 -0.04 1.80 1.78 1pjwA11 ARG 62 HG2 -0.05 0.29 -0.87 -0.04 1.67 1.00 1pjwA11 ARG 62 HG3 -0.07 0.15 -0.23 -0.04 1.67 1.48 1pjwA11 ARG 62 HD2 -0.04 0.01 -0.09 -0.04 3.22 3.06 1pjwA11 ARG 62 HD3 -0.03 -0.04 -0.05 -0.04 3.22 3.06 1pjwA11 LEU 63 H -0.01 0.21 0.17 -0.55 8.37 8.19 1pjwA11 LEU 63 HA 0.01 0.12 1.01 -0.75 4.35 4.73 1pjwA11 LEU 63 HB2 0.01 0.05 0.24 -0.04 1.64 1.89 1pjwA11 LEU 63 HB3 0.02 0.02 0.15 -0.04 1.64 1.79 1pjwA11 LEU 63 HG 0.03 0.00 -0.06 -0.04 1.64 1.58 1pjwA11 LEU 63 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 1pjwA11 LEU 63 HD23 0.04 0.01 0.00 -0.04 0.89 0.90 1pjwA11 VAL 64 H 0.01 0.29 -0.05 -0.55 8.24 7.94 1pjwA11 VAL 64 HA 0.00 0.12 0.44 -0.75 4.13 3.93 1pjwA11 VAL 64 HB 0.02 -0.04 -0.12 -0.04 2.12 1.93 1pjwA11 VAL 64 HG13 0.02 0.01 0.04 -0.04 0.97 0.99 1pjwA11 VAL 64 HG23 -0.01 -0.04 -0.09 -0.04 0.95 0.77 1pjwA11 THR 65 H 0.02 0.04 -0.60 -0.55 8.28 7.19 1pjwA11 THR 65 HA 0.01 0.14 0.85 -0.75 4.39 4.64 1pjwA11 THR 65 HB 0.02 -0.03 0.08 -0.04 4.32 4.35 1pjwA11 THR 65 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.06 1pjwA11 VAL 66 H 0.01 0.03 0.11 -0.55 8.24 7.84 1pjwA11 VAL 66 HA 0.02 0.04 0.31 -0.75 4.13 3.74 1pjwA11 VAL 66 HB 0.02 -0.10 0.19 -0.04 2.12 2.20 1pjwA11 VAL 66 HG13 0.01 0.00 0.08 -0.04 0.97 1.02 1pjwA11 VAL 66 HG23 0.00 0.04 -0.01 -0.04 0.95 0.95 1pjwA11 ASN 67 H 0.03 0.02 0.14 -0.55 8.53 8.17 1pjwA11 ASN 67 HA 0.03 0.08 0.38 -0.75 4.76 4.49 1pjwA11 ASN 67 HB2 0.05 0.04 0.00 -0.04 2.88 2.93 1pjwA11 ASN 67 HB3 0.04 0.00 0.13 -0.04 2.79 2.93 1pjwA11 ASN 67 HD21 0.05 -0.01 0.09 -0.04 7.03 7.12 1pjwA11 ASN 67 HD22 0.08 0.01 -0.01 -0.04 7.74 7.78 1pjwA11 PRO 68 HA 0.05 0.10 0.46 -0.51 4.44 4.54 1pjwA11 PRO 68 HB2 -0.03 0.15 0.30 -0.04 2.28 2.65 1pjwA11 PRO 68 HB3 0.01 0.01 0.17 -0.04 2.02 2.17 1pjwA11 PRO 68 HG2 -0.02 -0.05 0.16 -0.04 2.03 2.08 1pjwA11 PRO 68 HG3 -0.01 0.06 0.18 -0.04 2.03 2.22 1pjwA11 PRO 68 HD2 0.02 0.03 0.19 -0.04 3.68 3.88 1pjwA11 PRO 68 HD3 0.01 0.18 0.22 -0.04 3.65 4.02 1pjwA11 PHE 69 H 0.10 0.44 0.19 -0.55 8.34 8.51 1pjwA11 PHE 69 HA -0.10 0.08 0.67 -0.75 4.62 4.51 1pjwA11 PHE 69 HB2 -0.07 0.05 -0.35 -0.04 3.15 2.73 1pjwA11 PHE 69 HB3 -0.06 0.07 -0.11 -0.04 3.06 2.92 1pjwA11 PHE 69 HD2 -0.12 0.07 -0.19 -0.04 7.28 7.01 1pjwA11 PHE 69 HE2 -0.15 -0.03 -0.28 -0.04 7.38 6.88 1pjwA11 PHE 69 HZ -0.13 0.07 -0.20 -0.04 7.32 7.02 1pjwA11 VAL 70 H 0.21 0.33 0.04 -0.55 8.24 8.27 1pjwA11 VAL 70 HA -0.16 0.18 0.67 -0.75 4.13 4.07 1pjwA11 VAL 70 HB 0.02 0.01 0.09 -0.04 2.12 2.20 1pjwA11 VAL 70 HG13 -0.24 -0.01 0.18 -0.04 0.97 0.86 1pjwA11 VAL 70 HG23 -0.01 0.01 0.14 -0.04 0.95 1.05 1pjwA11 ALA 71 H -1.19 0.36 -0.43 -0.55 8.40 6.60 1pjwA11 ALA 71 HA -0.30 0.04 0.42 -0.75 4.34 3.74 1pjwA11 ALA 71 HB3 -1.26 0.01 0.06 -0.04 1.41 0.19 1pjwA11 THR 72 H -0.09 0.49 0.32 -0.55 8.28 8.46 1pjwA11 THR 72 HA -0.08 0.18 0.80 -0.75 4.39 4.54 1pjwA11 THR 72 HB -0.03 -0.12 -0.06 -0.04 4.32 4.06 1pjwA11 THR 72 HG23 -0.04 0.00 0.02 -0.04 1.22 1.15 1pjwA11 SER 73 H -0.02 0.22 0.15 -0.55 8.46 8.25 1pjwA11 SER 73 HA 0.01 0.13 0.46 -0.75 4.49 4.35 1pjwA11 SER 73 HB2 -0.00 0.03 0.13 -0.04 3.95 4.07 1pjwA11 SER 73 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.97 1pjwA11 SER 74 H -0.00 0.01 -0.43 -0.55 8.46 7.49 1pjwA11 SER 74 HA 0.02 0.25 0.82 -0.75 4.49 4.83 1pjwA11 SER 74 HB2 0.00 0.03 0.02 -0.04 3.95 3.95 1pjwA11 SER 74 HB3 0.00 0.06 0.06 -0.04 3.93 4.01 1pjwA11 ALA 75 H 0.04 0.42 -0.28 -0.55 8.40 8.04 1pjwA11 ALA 75 HA 0.05 0.06 0.46 -0.75 4.34 4.14 1pjwA11 ALA 75 HB3 0.05 -0.00 0.21 -0.04 1.41 1.63 1pjwA11 ASN 76 H 0.07 -0.00 -0.81 -0.55 8.53 7.24 1pjwA11 ASN 76 HA 0.08 0.53 0.70 -0.75 4.76 5.33 1pjwA11 ASN 76 HB2 0.02 -0.04 0.01 -0.04 2.88 2.84 1pjwA11 ASN 76 HB3 -0.02 -0.03 0.17 -0.04 2.79 2.87 1pjwA11 ASN 76 HD21 0.07 -0.01 -0.07 -0.04 7.03 6.98 1pjwA11 ASN 76 HD22 0.10 -0.00 -0.03 -0.04 7.74 7.77 1pjwA11 SER 77 H 0.05 0.15 -0.80 -0.55 8.46 7.31 1pjwA11 SER 77 HA -0.01 0.20 0.78 -0.75 4.49 4.70 1pjwA11 SER 77 HB2 -0.01 -0.04 0.05 -0.04 3.95 3.91 1pjwA11 SER 77 HB3 0.00 0.01 -0.17 -0.04 3.93 3.73 1pjwA11 LYS 78 H -0.02 0.13 0.03 -0.55 8.42 8.00 1pjwA11 LYS 78 HA -0.06 -0.01 0.02 -0.75 4.32 3.51 1pjwA11 LYS 78 HB2 -0.02 -0.02 0.14 -0.04 1.87 1.92 1pjwA11 LYS 78 HB3 -0.03 0.05 -0.05 -0.04 1.79 1.71 1pjwA11 LYS 78 HG2 -0.04 0.04 -0.05 -0.04 1.46 1.37 1pjwA11 LYS 78 HG3 -0.04 -0.06 -0.03 -0.04 1.46 1.28 1pjwA11 LYS 78 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1pjwA11 LYS 78 HD3 -0.02 0.00 0.03 -0.04 1.68 1.65 1pjwA11 LYS 78 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.93 1pjwA11 LYS 78 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.95 1pjwA11 VAL 79 H -0.07 0.40 0.52 -0.55 8.24 8.54 1pjwA11 VAL 79 HA -0.02 0.01 0.43 -0.75 4.13 3.80 1pjwA11 VAL 79 HB -0.01 -0.09 0.16 -0.04 2.12 2.15 1pjwA11 VAL 79 HG13 0.04 -0.02 0.17 -0.04 0.97 1.11 1pjwA11 VAL 79 HG23 -0.14 -0.06 0.05 -0.04 0.95 0.75 1pjwA11 LEU 80 H -0.01 0.13 0.17 -0.55 8.37 8.12 1pjwA11 LEU 80 HA -0.01 0.31 1.13 -0.75 4.35 5.03 1pjwA11 LEU 80 HB2 -0.00 -0.01 -0.07 -0.04 1.64 1.51 1pjwA11 LEU 80 HB3 0.01 -0.04 0.09 -0.04 1.64 1.66 1pjwA11 LEU 80 HG 0.01 0.06 -0.03 -0.04 1.64 1.64 1pjwA11 LEU 80 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1pjwA11 LEU 80 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 1pjwA11 VAL 81 H 0.03 0.54 0.33 -0.55 8.24 8.59 1pjwA11 VAL 81 HA 0.07 0.19 0.88 -0.75 4.13 4.51 1pjwA11 VAL 81 HB 0.12 -0.02 -0.05 -0.04 2.12 2.13 1pjwA11 VAL 81 HG13 0.15 0.00 -0.00 -0.04 0.97 1.09 1pjwA11 VAL 81 HG23 0.12 -0.01 -0.30 -0.04 0.95 0.72 1pjwA11 GLU 82 H 0.07 0.20 0.17 -0.55 8.60 8.49 1pjwA11 GLU 82 HA 0.07 0.43 0.93 -0.75 4.29 4.97 1pjwA11 GLU 82 HB2 0.04 -0.06 -0.12 -0.04 2.09 1.91 1pjwA11 GLU 82 HB3 0.03 -0.06 -0.08 -0.04 1.99 1.84 1pjwA11 GLU 82 HG2 0.05 0.26 0.15 -0.04 2.34 2.76 1pjwA11 GLU 82 HG3 0.04 -0.02 -0.28 -0.04 2.34 2.03 1pjwA11 MET 83 H 0.04 0.51 0.30 -0.55 8.47 8.78 1pjwA11 MET 83 HA -0.01 -0.08 1.06 -0.75 4.52 4.73 1pjwA11 MET 83 HB2 -0.05 0.06 -0.06 -0.04 2.15 2.06 1pjwA11 MET 83 HB3 0.02 0.02 -0.20 -0.04 2.03 1.83 1pjwA11 MET 83 HG2 0.09 -0.07 -0.22 -0.04 2.63 2.39 1pjwA11 MET 83 HG3 -0.02 -0.00 -0.03 -0.04 2.56 2.47 1pjwA11 MET 83 HE3 0.35 -0.00 -0.22 -0.04 2.10 2.19 1pjwA11 GLU 84 H -0.06 0.51 0.14 -0.55 8.60 8.65 1pjwA11 GLU 84 HA -0.10 0.07 0.80 -0.75 4.29 4.31 1pjwA11 GLU 84 HB2 -0.08 -0.02 0.19 -0.04 2.09 2.13 1pjwA11 GLU 84 HB3 -0.04 0.34 0.17 -0.04 1.99 2.42 1pjwA11 GLU 84 HG2 -0.03 -0.08 -0.13 -0.04 2.34 2.06 1pjwA11 GLU 84 HG3 -0.07 -0.02 0.06 -0.04 2.34 2.27 1pjwA11 PRO 85 HA -0.25 0.02 0.40 -0.51 4.44 4.10 1pjwA11 PRO 85 HB2 -0.56 0.16 -0.19 -0.04 2.28 1.65 1pjwA11 PRO 85 HB3 -0.41 -0.07 -0.08 -0.04 2.02 1.43 1pjwA11 PRO 85 HG2 -0.88 0.03 -0.14 -0.04 2.03 1.00 1pjwA11 PRO 85 HG3 -0.95 -0.01 -0.12 -0.04 2.03 0.92 1pjwA11 PRO 85 HD2 -0.26 0.07 0.11 -0.04 3.68 3.56 1pjwA11 PRO 85 HD3 -0.23 0.05 -0.63 -0.04 3.65 2.79 1pjwA11 PRO 86 HA -0.78 0.06 0.38 -0.51 4.44 3.60 1pjwA11 PRO 86 HB2 -0.25 0.11 -0.06 -0.04 2.28 2.04 1pjwA11 PRO 86 HB3 -0.29 0.05 0.05 -0.04 2.02 1.79 1pjwA11 PRO 86 HG2 -0.16 0.04 -0.07 -0.04 2.03 1.80 1pjwA11 PRO 86 HG3 -0.15 -0.01 -0.04 -0.04 2.03 1.79 1pjwA11 PRO 86 HD2 -0.23 0.01 -0.02 -0.04 3.68 3.40 1pjwA11 PRO 86 HD3 -0.21 0.25 -0.08 -0.04 3.65 3.57 1pjwA11 PHE 87 H -1.73 0.08 0.11 -0.55 8.34 6.24 1pjwA11 PHE 87 HA -0.06 0.02 0.32 -0.75 4.62 4.15 1pjwA11 PHE 87 HB2 -0.01 0.00 0.04 -0.04 3.15 3.14 1pjwA11 PHE 87 HB3 -0.01 -0.00 0.07 -0.04 3.06 3.07 1pjwA11 PHE 87 HD2 -0.05 0.01 0.02 -0.04 7.28 7.22 1pjwA11 PHE 87 HE2 -0.07 0.00 0.00 -0.04 7.38 7.27 1pjwA11 PHE 87 HZ -0.06 0.02 -0.00 -0.04 7.32 7.24 1pjwA11 GLY 88 H 0.17 0.11 0.15 -0.55 8.43 8.32 1pjwA11 GLY 88 HA2 0.17 -0.01 0.33 -0.51 4.01 3.98 1pjwA11 GLY 88 HA3 0.12 0.17 0.95 -0.51 4.01 4.74 1pjwA11 ASP 89 H 0.12 0.18 0.18 -0.55 8.40 8.33 1pjwA11 ASP 89 HA 0.48 0.36 1.07 -0.75 4.63 5.79 1pjwA11 ASP 89 HB2 0.11 -0.01 -0.00 -0.04 2.71 2.76 1pjwA11 ASP 89 HB3 0.00 -0.06 0.10 -0.04 2.70 2.69 1pjwA11 SER 90 H 0.39 0.66 0.27 -0.55 8.46 9.24 1pjwA11 SER 90 HA 0.08 -0.16 0.90 -0.75 4.49 4.55 1pjwA11 SER 90 HB2 0.03 -0.08 -0.09 -0.04 3.95 3.77 1pjwA11 SER 90 HB3 -0.06 0.00 -0.23 -0.04 3.93 3.60 1pjwA11 TYR 91 H 0.22 0.66 -0.20 -0.55 8.29 8.42 1pjwA11 TYR 91 HA 0.16 0.18 0.97 -0.75 4.56 5.12 1pjwA11 TYR 91 HB2 0.05 0.14 0.15 -0.04 3.06 3.37 1pjwA11 TYR 91 HB3 0.08 0.01 0.01 -0.04 2.98 3.04 1pjwA11 TYR 91 HD2 0.10 0.03 -0.29 -0.04 7.15 6.95 1pjwA11 TYR 91 HE2 -0.02 0.03 -0.07 -0.04 6.85 6.75 1pjwA11 ILE 92 H 0.13 0.32 0.28 -0.55 8.25 8.43 1pjwA11 ILE 92 HA 0.09 0.41 1.09 -0.75 4.18 5.01 1pjwA11 ILE 92 HB 0.16 -0.07 0.11 -0.04 1.89 2.05 1pjwA11 ILE 92 HG12 0.16 -0.01 -0.13 -0.04 1.49 1.46 1pjwA11 ILE 92 HG13 0.09 0.03 -0.10 -0.04 1.21 1.18 1pjwA11 ILE 92 HG23 0.10 0.01 -0.24 -0.04 0.93 0.76 1pjwA11 ILE 92 HD13 0.24 -0.02 -0.27 -0.04 0.88 0.79 1pjwA11 VAL 93 H 0.04 0.47 0.32 -0.55 8.24 8.52 1pjwA11 VAL 93 HA -0.01 0.34 1.17 -0.75 4.13 4.87 1pjwA11 VAL 93 HB 0.02 -0.03 0.14 -0.04 2.12 2.21 1pjwA11 VAL 93 HG13 0.01 0.01 -0.32 -0.04 0.97 0.63 1pjwA11 VAL 93 HG23 0.05 0.01 -0.36 -0.04 0.95 0.61 1pjwA11 VAL 94 H -0.01 0.66 0.28 -0.55 8.24 8.61 1pjwA11 VAL 94 HA -0.05 0.22 0.95 -0.75 4.13 4.49 1pjwA11 VAL 94 HB 0.09 -0.00 0.23 -0.04 2.12 2.40 1pjwA11 VAL 94 HG13 -0.22 0.01 -0.13 -0.04 0.97 0.59 1pjwA11 VAL 94 HG23 0.13 -0.01 -0.24 -0.04 0.95 0.79 1pjwA11 GLY 95 H -0.04 0.62 0.28 -0.55 8.43 8.74 1pjwA11 GLY 95 HA2 -0.01 0.12 0.76 -0.51 4.01 4.37 1pjwA11 GLY 95 HA3 -0.01 -0.05 0.30 -0.51 4.01 3.74 1pjwA11 MET 96 H -0.01 0.15 0.16 -0.55 8.47 8.22 1pjwA11 MET 96 HA -0.03 0.25 0.90 -0.75 4.52 4.89 1pjwA11 MET 96 HB2 -0.01 -0.09 0.17 -0.04 2.15 2.18 1pjwA11 MET 96 HB3 -0.01 -0.06 0.14 -0.04 2.03 2.05 1pjwA11 MET 96 HG2 -0.03 0.11 0.11 -0.04 2.63 2.79 1pjwA11 MET 96 HG3 -0.03 -0.13 0.07 -0.04 2.56 2.42 1pjwA11 MET 96 HE3 0.02 -0.05 0.04 -0.04 2.10 2.06 1pjwA11 GLY 97 H -0.00 -0.11 0.10 -0.55 8.43 7.87 1pjwA11 GLY 97 HA2 -0.00 0.16 0.44 -0.51 4.01 4.10 1pjwA11 GLY 97 HA3 -0.00 0.04 0.28 -0.51 4.01 3.82 1pjwA11 ASP 98 H 0.00 -0.05 0.13 -0.55 8.40 7.94 1pjwA11 ASP 98 HA 0.00 0.20 0.67 -0.75 4.63 4.75 1pjwA11 ASP 98 HB2 0.00 -0.06 0.24 -0.04 2.71 2.86 1pjwA11 ASP 98 HB3 0.01 0.02 0.17 -0.04 2.70 2.86 1pjwA11 LYS 99 H 0.01 0.04 0.16 -0.55 8.42 8.07 1pjwA11 LYS 99 HA 0.01 0.13 0.58 -0.75 4.32 4.29 1pjwA11 LYS 99 HB2 0.01 -0.08 0.19 -0.04 1.87 1.95 1pjwA11 LYS 99 HB3 0.02 0.10 0.02 -0.04 1.79 1.89 1pjwA11 LYS 99 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.38 1pjwA11 LYS 99 HG3 0.01 -0.01 0.06 -0.04 1.46 1.47 1pjwA11 LYS 99 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1pjwA11 LYS 99 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 1pjwA11 LYS 99 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1pjwA11 LYS 99 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 1pjwA11 GLN 100 H 0.02 0.23 0.21 -0.55 8.47 8.38 1pjwA11 GLN 100 HA 0.01 0.17 0.88 -0.75 4.36 4.66 1pjwA11 GLN 100 HB2 0.01 -0.02 -0.24 -0.04 2.15 1.86 1pjwA11 GLN 100 HB3 0.01 0.06 -0.10 -0.04 2.02 1.95 1pjwA11 GLN 100 HG2 0.01 -0.01 -0.41 -0.04 2.40 1.95 1pjwA11 GLN 100 HG3 0.01 0.02 -0.24 -0.04 2.39 2.14 1pjwA11 GLN 100 HE21 0.03 -0.01 -0.13 -0.04 6.97 6.81 1pjwA11 GLN 100 HE22 0.02 0.01 -0.30 -0.04 7.69 7.38 1pjwA11 ILE 101 H 0.02 0.41 0.00 -0.55 8.25 8.12 1pjwA11 ILE 101 HA 0.03 0.15 0.96 -0.75 4.18 4.57 1pjwA11 ILE 101 HB 0.06 0.04 0.23 -0.04 1.89 2.18 1pjwA11 ILE 101 HG12 0.06 -0.05 -0.29 -0.04 1.49 1.16 1pjwA11 ILE 101 HG13 0.13 0.06 -0.01 -0.04 1.21 1.34 1pjwA11 ILE 101 HG23 0.06 0.01 -0.07 -0.04 0.93 0.88 1pjwA11 ILE 101 HD13 0.09 0.07 -0.05 -0.04 0.88 0.94 1pjwA11 ASN 102 H -0.01 0.19 0.14 -0.55 8.53 8.31 1pjwA11 ASN 102 HA -0.05 0.25 1.05 -0.75 4.76 5.25 1pjwA11 ASN 102 HB2 -0.03 0.03 -0.05 -0.04 2.88 2.79 1pjwA11 ASN 102 HB3 0.01 -0.02 -0.09 -0.04 2.79 2.64 1pjwA11 ASN 102 HD21 0.05 -0.00 -0.10 -0.04 7.03 6.94 1pjwA11 ASN 102 HD22 0.09 -0.01 -0.02 -0.04 7.74 7.76 1pjwA11 HIS 103 H -0.07 0.78 0.40 -0.55 8.41 8.99 1pjwA11 HIS 103 HA -0.69 0.18 0.91 -0.75 4.63 4.28 1pjwA11 HIS 103 HB2 -0.18 0.08 0.07 -0.04 3.26 3.19 1pjwA11 HIS 103 HB3 -0.25 -0.04 -0.02 -0.04 3.20 2.85 1pjwA11 HIS 103 HD2 -0.56 -0.01 -0.08 -0.04 6.97 6.27 1pjwA11 HIS 103 HE1 -0.49 -0.00 -0.04 -0.04 7.75 7.18 1pjwA11 HIS 104 H -0.61 0.18 0.09 -0.55 8.41 7.53 1pjwA11 HIS 104 HA -0.13 0.18 0.93 -0.75 4.63 4.85 1pjwA11 HIS 104 HB2 -0.06 0.01 0.21 -0.04 3.26 3.38 1pjwA11 HIS 104 HB3 0.09 0.01 0.02 -0.04 3.20 3.28 1pjwA11 HIS 104 HD2 -0.12 0.01 0.03 -0.04 6.97 6.85 1pjwA11 HIS 104 HE1 -0.20 0.03 -0.13 -0.04 7.75 7.39 1pjwA11 TRP 105 H 0.38 0.42 0.19 -0.55 7.97 8.41 1pjwA11 TRP 105 HA 0.07 -0.01 0.41 -0.75 4.62 4.34 1pjwA11 TRP 105 HB2 0.08 -0.01 0.13 -0.04 3.23 3.39 1pjwA11 TRP 105 HB3 0.12 -0.10 0.26 -0.04 3.23 3.46 1pjwA11 TRP 105 HD1 0.05 -0.02 -0.07 -0.04 7.22 7.14 1pjwA11 TRP 105 HE1 0.04 -0.02 -0.09 -0.04 10.20 10.09 1pjwA11 TRP 105 HE3 0.12 -0.01 -0.59 -0.04 7.59 7.07 1pjwA11 TRP 105 HZ2 0.03 -0.02 -0.19 -0.04 7.44 7.22 1pjwA11 TRP 105 HZ3 0.05 -0.09 -0.04 -0.04 7.13 7.01 1pjwA11 TRP 105 HH2 0.04 -0.02 -0.12 -0.04 7.19 7.05 1pjwA11 HIS 106 H -0.16 0.22 0.28 -0.55 8.41 8.20 1pjwA11 HIS 106 HA 0.33 0.17 0.88 -0.75 4.63 5.26 1pjwA11 HIS 106 HB2 0.14 0.05 -0.31 -0.04 3.26 3.11 1pjwA11 HIS 106 HB3 0.02 -0.02 0.09 -0.04 3.20 3.25 1pjwA11 HIS 106 HD2 0.05 -0.07 -0.09 -0.04 6.97 6.81 1pjwA11 HIS 106 HE1 0.08 -0.07 -0.03 -0.04 7.75 7.69 1pjwA11 LYS 107 H 0.14 0.23 0.20 -0.55 8.42 8.44 1pjwA11 LYS 107 HA -0.20 0.21 0.89 -0.75 4.32 4.45 1pjwA11 LYS 107 HB2 -0.26 0.01 -0.02 -0.04 1.87 1.56 1pjwA11 LYS 107 HB3 0.22 0.00 0.06 -0.04 1.79 2.03 1pjwA11 LYS 107 HG2 -0.07 0.01 0.21 -0.04 1.46 1.57 1pjwA11 LYS 107 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1pjwA11 LYS 107 HD2 0.09 -0.00 -0.14 -0.04 1.69 1.60 1pjwA11 LYS 107 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1pjwA11 LYS 107 HE2 0.07 0.00 0.02 -0.04 2.99 3.04 1pjwA11 LYS 107 HE3 0.15 -0.01 -0.02 -0.04 2.99 3.06 1pjwA11 ALA 108 H -0.36 0.08 0.08 -0.55 8.40 7.65 1pjwA11 ALA 108 HA -0.10 0.16 0.89 -0.75 4.34 4.53 1pjwA11 ALA 108 HB3 -0.03 0.00 0.01 -0.04 1.41 1.34 1pjwA11 GLY 109 H -0.07 0.15 0.03 -0.55 8.43 7.99 1pjwA11 GLY 109 HA2 0.05 0.20 0.72 -0.51 4.01 4.47 1pjwA11 GLY 109 HA3 0.02 -0.06 0.29 -0.51 4.01 3.75 1pjwA11 SER 110 H 0.04 0.08 0.06 -0.55 8.46 8.10 1pjwA11 SER 110 HA 0.02 -0.06 0.39 -0.75 4.49 4.09 1pjwA11 SER 110 HB2 0.01 0.20 0.23 -0.04 3.95 4.34 1pjwA11 SER 110 HB3 0.01 -0.01 0.06 -0.04 3.93 3.94 1pjwA11 THR 111 H 0.02 0.06 0.00 -0.55 8.28 7.82 1pjwA11 THR 111 HA 0.02 0.29 0.66 -0.75 4.39 4.61 1pjwA11 THR 111 HB 0.03 0.03 0.00 -0.04 4.32 4.34 1pjwA11 THR 111 HG23 0.05 0.07 -0.55 -0.04 1.22 0.76