============================================================================= 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 0.774 11.452 13.910 -99.200 -91.000 PHE 17 1.000 -1.056 8.655 -0.768 -99.200 -91.000 PHE 19 1.000 -7.170 5.720 -7.383 -99.200 -91.000 HIS 28 0.900 5.700 -15.549 1.660 -99.200 -91.000 TYR 37 0.840 1.029 15.059 -0.932 -99.200 -91.000 PHE 69 1.000 6.696 8.358 7.410 -99.200 -91.000 PHE 87 1.000 -3.113 -14.831 3.064 -99.200 -91.000 TYR 91 0.840 -15.128 -2.702 0.740 -99.200 -91.000 HIS 103 0.900 -8.916 2.704 -5.216 -99.200 -91.000 HIS 104 0.900 -12.341 -2.981 -6.365 -99.200 -91.000 TRP 105 1.040 -6.878 -7.329 -1.376 -99.200 -91.000 TRP6 105 1.020 -4.508 -7.287 -1.728 -99.200 -91.000 HIS 106 0.900 -12.458 -8.521 -5.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjwA2 ASP 1 HA 0.01 -0.03 0.18 -0.75 4.63 4.03 1pjwA2 ASP 1 HB2 0.00 -0.00 0.05 -0.04 2.71 2.72 1pjwA2 ASP 1 HB3 0.00 -0.09 0.08 -0.04 2.70 2.65 1pjwA2 LYS 2 H 0.00 0.11 0.07 -0.55 8.42 8.05 1pjwA2 LYS 2 HA 0.00 0.02 0.51 -0.75 4.32 4.10 1pjwA2 LYS 2 HB2 0.00 -0.03 0.15 -0.04 1.87 1.95 1pjwA2 LYS 2 HB3 0.00 0.01 -0.04 -0.04 1.79 1.71 1pjwA2 LYS 2 HG2 0.00 0.01 0.08 -0.04 1.46 1.51 1pjwA2 LYS 2 HG3 0.00 -0.02 0.02 -0.04 1.46 1.43 1pjwA2 LYS 2 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 1pjwA2 LYS 2 HD3 0.00 0.04 -0.03 -0.04 1.68 1.65 1pjwA2 LYS 2 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.94 1pjwA2 LYS 2 HE3 -0.00 0.01 0.01 -0.04 2.99 2.98 1pjwA2 LEU 3 H 0.00 0.10 0.18 -0.55 8.37 8.11 1pjwA2 LEU 3 HA 0.00 0.09 0.54 -0.75 4.35 4.23 1pjwA2 LEU 3 HB2 0.01 0.00 0.01 -0.04 1.64 1.62 1pjwA2 LEU 3 HB3 0.01 0.05 0.10 -0.04 1.64 1.76 1pjwA2 LEU 3 HG 0.01 -0.06 0.21 -0.04 1.64 1.75 1pjwA2 LEU 3 HD13 0.01 0.00 -0.25 -0.04 0.93 0.65 1pjwA2 LEU 3 HD23 0.01 0.01 0.03 -0.04 0.89 0.89 1pjwA2 ALA 4 H -0.00 0.14 0.14 -0.55 8.40 8.13 1pjwA2 ALA 4 HA 0.00 0.09 0.57 -0.75 4.34 4.25 1pjwA2 ALA 4 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 1pjwA2 LEU 5 H 0.01 0.23 0.12 -0.55 8.37 8.18 1pjwA2 LEU 5 HA 0.02 0.13 0.85 -0.75 4.35 4.59 1pjwA2 LEU 5 HB2 0.01 0.03 0.03 -0.04 1.64 1.67 1pjwA2 LEU 5 HB3 0.01 -0.00 0.22 -0.04 1.64 1.83 1pjwA2 LEU 5 HG 0.03 0.08 0.03 -0.04 1.64 1.74 1pjwA2 LEU 5 HD13 0.03 0.00 -0.05 -0.04 0.93 0.87 1pjwA2 LEU 5 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1pjwA2 LYS 6 H 0.03 0.16 0.04 -0.55 8.42 8.10 1pjwA2 LYS 6 HA 0.01 0.21 0.76 -0.75 4.32 4.55 1pjwA2 LYS 6 HB2 0.01 -0.04 0.09 -0.04 1.87 1.89 1pjwA2 LYS 6 HB3 0.01 0.02 -0.08 -0.04 1.79 1.69 1pjwA2 LYS 6 HG2 0.03 -0.01 -0.06 -0.04 1.46 1.38 1pjwA2 LYS 6 HG3 0.02 -0.03 -0.28 -0.04 1.46 1.13 1pjwA2 LYS 6 HD2 0.01 0.00 -0.08 -0.04 1.69 1.58 1pjwA2 LYS 6 HD3 0.01 0.01 -0.05 -0.04 1.68 1.60 1pjwA2 LYS 6 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1pjwA2 LYS 6 HE3 0.02 0.06 -0.03 -0.04 2.99 3.00 1pjwA2 GLY 7 H 0.01 0.14 0.04 -0.55 8.43 8.07 1pjwA2 GLY 7 HA2 -0.00 0.23 0.80 -0.51 4.01 4.53 1pjwA2 GLY 7 HA3 -0.01 0.00 0.38 -0.51 4.01 3.88 1pjwA2 THR 8 H 0.02 0.31 -0.24 -0.55 8.28 7.82 1pjwA2 THR 8 HA -0.01 0.17 0.90 -0.75 4.39 4.70 1pjwA2 THR 8 HB 0.07 -0.01 -0.04 -0.04 4.32 4.31 1pjwA2 THR 8 HG23 0.04 0.03 -0.07 -0.04 1.22 1.18 1pjwA2 THR 9 H -0.05 0.15 0.15 -0.55 8.28 7.98 1pjwA2 THR 9 HA -0.43 0.17 0.87 -0.75 4.39 4.24 1pjwA2 THR 9 HB -0.16 0.05 -0.00 -0.04 4.32 4.16 1pjwA2 THR 9 HG23 -0.14 0.03 -0.09 -0.04 1.22 0.98 1pjwA2 TYR 10 H -1.09 0.19 0.15 -0.55 8.29 6.99 1pjwA2 TYR 10 HA -0.02 0.20 0.82 -0.75 4.56 4.81 1pjwA2 TYR 10 HB2 -0.03 -0.01 -0.00 -0.04 3.06 2.97 1pjwA2 TYR 10 HB3 -0.03 0.05 -0.14 -0.04 2.98 2.81 1pjwA2 TYR 10 HD2 -0.02 -0.00 -0.44 -0.04 7.15 6.65 1pjwA2 TYR 10 HE2 -0.01 0.03 -0.06 -0.04 6.85 6.76 1pjwA2 GLY 11 H 0.15 0.15 0.09 -0.55 8.43 8.27 1pjwA2 GLY 11 HA2 0.05 0.11 0.58 -0.51 4.01 4.24 1pjwA2 GLY 11 HA3 0.06 0.05 0.36 -0.51 4.01 3.98 1pjwA2 MET 12 H 0.07 0.31 0.19 -0.55 8.47 8.49 1pjwA2 MET 12 HA 0.10 -0.17 0.96 -0.75 4.52 4.66 1pjwA2 MET 12 HB2 0.12 0.09 -0.01 -0.04 2.15 2.31 1pjwA2 MET 12 HB3 0.43 -0.04 -0.09 -0.04 2.03 2.29 1pjwA2 MET 12 HG2 -0.02 0.12 0.14 -0.04 2.63 2.83 1pjwA2 MET 12 HG3 0.03 -0.03 0.31 -0.04 2.56 2.83 1pjwA2 MET 12 HE3 -0.19 -0.01 0.05 -0.04 2.10 1.92 1pjwA2 CYS 13 H 0.01 0.07 -0.01 -0.55 8.50 8.03 1pjwA2 CYS 13 HA 0.00 0.06 0.74 -0.75 4.58 4.63 1pjwA2 CYS 13 HB2 0.03 -0.05 0.01 -0.04 2.97 2.92 1pjwA2 CYS 13 HB3 0.02 0.01 -0.38 -0.04 2.97 2.59 1pjwA2 THR 14 H -0.05 0.15 -0.02 -0.55 8.28 7.81 1pjwA2 THR 14 HA 0.02 0.13 0.45 -0.75 4.39 4.24 1pjwA2 THR 14 HB -0.30 -0.01 -0.18 -0.04 4.32 3.78 1pjwA2 THR 14 HG23 -0.57 -0.01 -0.05 -0.04 1.22 0.55 1pjwA2 GLU 15 H 0.02 0.12 0.04 -0.55 8.60 8.24 1pjwA2 GLU 15 HA -0.02 0.16 0.33 -0.75 4.29 3.99 1pjwA2 GLU 15 HB2 0.03 0.25 0.29 -0.04 2.09 2.62 1pjwA2 GLU 15 HB3 0.01 -0.16 0.19 -0.04 1.99 1.99 1pjwA2 GLU 15 HG2 0.06 -0.09 0.01 -0.04 2.34 2.28 1pjwA2 GLU 15 HG3 0.06 0.08 -0.32 -0.04 2.34 2.13 1pjwA2 LYS 16 H 0.20 -0.07 -0.91 -0.55 8.42 7.09 1pjwA2 LYS 16 HA 0.13 0.13 0.43 -0.75 4.32 4.26 1pjwA2 LYS 16 HB2 0.41 -0.03 -0.11 -0.04 1.87 2.09 1pjwA2 LYS 16 HB3 0.07 0.11 -0.16 -0.04 1.79 1.77 1pjwA2 LYS 16 HG2 0.11 -0.09 -0.18 -0.04 1.46 1.26 1pjwA2 LYS 16 HG3 0.13 -0.07 -0.06 -0.04 1.46 1.43 1pjwA2 LYS 16 HD2 0.00 0.29 0.04 -0.04 1.69 1.98 1pjwA2 LYS 16 HD3 0.04 0.02 -0.04 -0.04 1.68 1.65 1pjwA2 LYS 16 HE2 0.03 -0.11 0.04 -0.04 2.99 2.91 1pjwA2 LYS 16 HE3 0.01 0.03 0.03 -0.04 2.99 3.01 1pjwA2 PHE 17 H 0.26 0.50 -0.26 -0.55 8.34 8.30 1pjwA2 PHE 17 HA 0.10 0.15 0.62 -0.75 4.62 4.73 1pjwA2 PHE 17 HB2 0.05 0.09 -0.05 -0.04 3.15 3.20 1pjwA2 PHE 17 HB3 0.05 -0.08 -0.15 -0.04 3.06 2.84 1pjwA2 PHE 17 HD2 0.09 0.00 -0.28 -0.04 7.28 7.05 1pjwA2 PHE 17 HE2 -0.04 -0.02 -0.14 -0.04 7.38 7.13 1pjwA2 PHE 17 HZ -0.06 -0.02 -0.15 -0.04 7.32 7.05 1pjwA2 SER 18 H -0.24 0.26 -0.05 -0.55 8.46 7.89 1pjwA2 SER 18 HA -0.41 0.19 0.90 -0.75 4.49 4.42 1pjwA2 SER 18 HB2 -0.14 0.08 -0.09 -0.04 3.95 3.75 1pjwA2 SER 18 HB3 -0.18 -0.20 0.26 -0.04 3.93 3.77 1pjwA2 PHE 19 H -0.65 0.19 -0.02 -0.55 8.34 7.30 1pjwA2 PHE 19 HA -0.03 -0.01 0.36 -0.75 4.62 4.18 1pjwA2 PHE 19 HB2 0.16 0.05 -0.09 -0.04 3.15 3.23 1pjwA2 PHE 19 HB3 0.05 -0.01 -0.01 -0.04 3.06 3.05 1pjwA2 PHE 19 HD2 0.00 0.02 -0.03 -0.04 7.28 7.23 1pjwA2 PHE 19 HE2 0.05 0.01 0.01 -0.04 7.38 7.41 1pjwA2 PHE 19 HZ 0.16 0.01 0.02 -0.04 7.32 7.47 1pjwA2 ALA 20 H 0.04 0.61 0.54 -0.55 8.40 9.05 1pjwA2 ALA 20 HA 0.03 0.12 0.79 -0.75 4.34 4.53 1pjwA2 ALA 20 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.47 1pjwA2 LYS 21 H 0.10 0.14 0.21 -0.55 8.42 8.31 1pjwA2 LYS 21 HA 0.05 0.15 0.87 -0.75 4.32 4.63 1pjwA2 LYS 21 HB2 0.04 -0.08 0.11 -0.04 1.87 1.90 1pjwA2 LYS 21 HB3 0.02 0.03 0.10 -0.04 1.79 1.90 1pjwA2 LYS 21 HG2 0.02 0.24 -0.69 -0.04 1.46 1.00 1pjwA2 LYS 21 HG3 0.02 0.01 -0.10 -0.04 1.46 1.35 1pjwA2 LYS 21 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1pjwA2 LYS 21 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 1pjwA2 LYS 21 HE2 0.01 0.02 0.04 -0.04 2.99 3.03 1pjwA2 LYS 21 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1pjwA2 ASN 22 H 0.01 0.10 0.11 -0.55 8.53 8.21 1pjwA2 ASN 22 HA 0.00 0.04 0.39 -0.75 4.76 4.44 1pjwA2 ASN 22 HB2 -0.11 0.06 0.07 -0.04 2.88 2.86 1pjwA2 ASN 22 HB3 -0.06 -0.02 0.10 -0.04 2.79 2.77 1pjwA2 ASN 22 HD21 -0.04 0.00 0.03 -0.04 7.03 6.98 1pjwA2 ASN 22 HD22 -0.04 -0.00 -0.01 -0.04 7.74 7.65 1pjwA2 PRO 23 HA 0.11 0.15 0.33 -0.51 4.44 4.52 1pjwA2 PRO 23 HB2 0.47 0.02 -0.06 -0.04 2.28 2.67 1pjwA2 PRO 23 HB3 0.27 0.01 -0.02 -0.04 2.02 2.24 1pjwA2 PRO 23 HG2 -0.19 0.02 0.11 -0.04 2.03 1.92 1pjwA2 PRO 23 HG3 0.22 -0.00 0.04 -0.04 2.03 2.25 1pjwA2 PRO 23 HD2 -0.11 0.09 0.18 -0.04 3.68 3.80 1pjwA2 PRO 23 HD3 0.04 0.12 0.15 -0.04 3.65 3.93 1pjwA2 ALA 24 H 0.07 0.47 0.31 -0.55 8.40 8.70 1pjwA2 ALA 24 HA -0.02 0.15 0.82 -0.75 4.34 4.53 1pjwA2 ALA 24 HB3 0.01 0.04 0.06 -0.04 1.41 1.49 1pjwA2 ASP 25 H 0.04 0.17 0.16 -0.55 8.40 8.23 1pjwA2 ASP 25 HA 0.16 0.27 0.75 -0.75 4.63 5.06 1pjwA2 ASP 25 HB2 0.20 -0.00 0.10 -0.04 2.71 2.97 1pjwA2 ASP 25 HB3 0.10 0.02 0.24 -0.04 2.70 3.02 1pjwA2 THR 26 H 0.06 0.66 0.26 -0.55 8.28 8.71 1pjwA2 THR 26 HA 0.03 0.09 0.54 -0.75 4.39 4.30 1pjwA2 THR 26 HB 0.01 -0.02 0.20 -0.04 4.32 4.47 1pjwA2 THR 26 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.18 1pjwA2 GLY 27 H 0.05 0.50 -0.33 -0.55 8.43 8.10 1pjwA2 GLY 27 HA2 0.09 0.02 0.26 -0.51 4.01 3.87 1pjwA2 GLY 27 HA3 0.01 0.16 0.86 -0.51 4.01 4.54 1pjwA2 HIS 28 H -0.36 0.23 -0.06 -0.55 8.41 7.68 1pjwA2 HIS 28 HA 0.06 0.16 0.85 -0.75 4.63 4.94 1pjwA2 HIS 28 HB2 0.02 0.02 0.08 -0.04 3.26 3.34 1pjwA2 HIS 28 HB3 -0.01 0.03 -0.10 -0.04 3.20 3.08 1pjwA2 HIS 28 HD2 0.02 -0.05 -0.01 -0.04 6.97 6.89 1pjwA2 HIS 28 HE1 0.03 0.01 0.03 -0.04 7.75 7.77 1pjwA2 GLY 29 H 0.12 0.08 -0.06 -0.55 8.43 8.02 1pjwA2 GLY 29 HA2 0.11 0.07 0.21 -0.51 4.01 3.90 1pjwA2 GLY 29 HA3 0.04 0.24 0.88 -0.51 4.01 4.65 1pjwA2 THR 30 H 0.06 -0.04 -0.12 -0.55 8.28 7.63 1pjwA2 THR 30 HA 0.00 0.13 0.56 -0.75 4.39 4.33 1pjwA2 THR 30 HB -0.00 0.00 -0.08 -0.04 4.32 4.20 1pjwA2 THR 30 HG23 -0.05 0.02 -0.10 -0.04 1.22 1.05 1pjwA2 VAL 31 H 0.04 0.40 0.19 -0.55 8.24 8.32 1pjwA2 VAL 31 HA 0.16 0.36 1.00 -0.75 4.13 4.89 1pjwA2 VAL 31 HB 0.11 0.02 0.22 -0.04 2.12 2.44 1pjwA2 VAL 31 HG13 0.39 -0.01 -0.29 -0.04 0.97 1.03 1pjwA2 VAL 31 HG23 0.24 -0.06 -0.20 -0.04 0.95 0.89 1pjwA2 VAL 32 H 0.10 0.60 0.36 -0.55 8.24 8.74 1pjwA2 VAL 32 HA 0.05 0.27 1.12 -0.75 4.13 4.82 1pjwA2 VAL 32 HB 0.04 -0.04 0.15 -0.04 2.12 2.22 1pjwA2 VAL 32 HG13 0.02 0.03 -0.03 -0.04 0.97 0.94 1pjwA2 VAL 32 HG23 0.04 0.01 -0.24 -0.04 0.95 0.72 1pjwA2 ILE 33 H 0.06 0.78 0.32 -0.55 8.25 8.86 1pjwA2 ILE 33 HA 0.07 0.27 0.83 -0.75 4.18 4.60 1pjwA2 ILE 33 HB 0.12 -0.05 -0.16 -0.04 1.89 1.76 1pjwA2 ILE 33 HG12 0.12 -0.06 -0.20 -0.04 1.49 1.30 1pjwA2 ILE 33 HG13 0.10 -0.00 0.00 -0.04 1.21 1.27 1pjwA2 ILE 33 HG23 0.08 -0.05 -0.08 -0.04 0.93 0.85 1pjwA2 ILE 33 HD13 0.16 0.02 -0.10 -0.04 0.88 0.91 1pjwA2 GLU 34 H 0.05 0.26 0.13 -0.55 8.60 8.48 1pjwA2 GLU 34 HA -0.03 0.32 1.13 -0.75 4.29 4.96 1pjwA2 GLU 34 HB2 0.01 0.00 -0.13 -0.04 2.09 1.93 1pjwA2 GLU 34 HB3 0.01 -0.11 0.19 -0.04 1.99 2.03 1pjwA2 GLU 34 HG2 -0.03 0.36 -0.16 -0.04 2.34 2.47 1pjwA2 GLU 34 HG3 -0.01 -0.04 -0.09 -0.04 2.34 2.16 1pjwA2 LEU 35 H -0.14 0.35 0.07 -0.55 8.37 8.09 1pjwA2 LEU 35 HA -0.13 0.28 1.07 -0.75 4.35 4.82 1pjwA2 LEU 35 HB2 -0.84 0.01 -0.20 -0.04 1.64 0.57 1pjwA2 LEU 35 HB3 -0.25 -0.10 -0.69 -0.04 1.64 0.56 1pjwA2 LEU 35 HG 0.03 -0.06 -0.59 -0.04 1.64 0.98 1pjwA2 LEU 35 HD13 -0.06 0.02 -0.31 -0.04 0.93 0.54 1pjwA2 LEU 35 HD23 0.20 0.01 -0.21 -0.04 0.89 0.84 1pjwA2 SER 36 H -0.19 0.51 0.26 -0.55 8.46 8.50 1pjwA2 SER 36 HA -0.12 0.27 0.72 -0.75 4.49 4.61 1pjwA2 SER 36 HB2 -0.09 0.05 -0.24 -0.04 3.95 3.62 1pjwA2 SER 36 HB3 -0.08 -0.09 -0.36 -0.04 3.93 3.37 1pjwA2 TYR 37 H 0.04 0.44 0.13 -0.55 8.29 8.35 1pjwA2 TYR 37 HA 0.04 0.31 0.81 -0.75 4.56 4.97 1pjwA2 TYR 37 HB2 0.22 -0.07 0.05 -0.04 3.06 3.23 1pjwA2 TYR 37 HB3 0.04 0.41 0.39 -0.04 2.98 3.78 1pjwA2 TYR 37 HD2 0.15 0.15 -0.17 -0.04 7.15 7.24 1pjwA2 TYR 37 HE2 0.06 -0.06 -0.07 -0.04 6.85 6.74 1pjwA2 SER 38 H -0.07 0.37 0.02 -0.55 8.46 8.23 1pjwA2 SER 38 HA -0.27 0.18 0.66 -0.75 4.49 4.30 1pjwA2 SER 38 HB2 -0.11 -0.03 0.08 -0.04 3.95 3.85 1pjwA2 SER 38 HB3 -0.11 0.01 -0.05 -0.04 3.93 3.74 1pjwA2 GLY 39 H -1.15 0.43 -0.17 -0.55 8.43 7.00 1pjwA2 GLY 39 HA2 -0.14 0.15 0.95 -0.51 4.01 4.47 1pjwA2 GLY 39 HA3 -0.23 0.01 0.25 -0.51 4.01 3.54 1pjwA2 SER 40 H -0.05 0.20 0.08 -0.55 8.46 8.14 1pjwA2 SER 40 HA -0.04 0.17 0.64 -0.75 4.49 4.51 1pjwA2 SER 40 HB2 -0.01 0.02 0.19 -0.04 3.95 4.11 1pjwA2 SER 40 HB3 -0.04 0.03 0.05 -0.04 3.93 3.92 1pjwA2 ASP 41 H 0.07 0.10 -0.61 -0.55 8.40 7.41 1pjwA2 ASP 41 HA 0.05 0.14 0.69 -0.75 4.63 4.75 1pjwA2 ASP 41 HB2 0.07 0.00 0.06 -0.04 2.71 2.80 1pjwA2 ASP 41 HB3 0.07 -0.11 -0.03 -0.04 2.70 2.59 1pjwA2 GLY 42 H 0.11 0.04 -0.21 -0.55 8.43 7.82 1pjwA2 GLY 42 HA2 0.10 -0.03 0.28 -0.51 4.01 3.85 1pjwA2 GLY 42 HA3 0.08 0.18 0.75 -0.51 4.01 4.51 1pjwA2 PRO 43 HA 0.07 0.15 0.65 -0.51 4.44 4.80 1pjwA2 PRO 43 HB2 0.04 -0.11 0.08 -0.04 2.28 2.26 1pjwA2 PRO 43 HB3 0.07 -0.03 0.35 -0.04 2.02 2.37 1pjwA2 PRO 43 HG2 0.04 0.01 0.07 -0.04 2.03 2.10 1pjwA2 PRO 43 HG3 0.04 -0.01 0.03 -0.04 2.03 2.05 1pjwA2 PRO 43 HD2 0.06 0.12 0.25 -0.04 3.68 4.07 1pjwA2 PRO 43 HD3 0.07 0.09 0.20 -0.04 3.65 3.97 1pjwA2 CYS 44 H -0.05 0.21 0.13 -0.55 8.50 8.24 1pjwA2 CYS 44 HA 0.01 0.14 0.47 -0.75 4.58 4.45 1pjwA2 CYS 44 HB2 -0.01 0.08 -0.54 -0.04 2.97 2.45 1pjwA2 CYS 44 HB3 -0.06 -0.03 -0.27 -0.04 2.97 2.58 1pjwA2 LYS 45 H 0.03 0.34 0.30 -0.55 8.42 8.53 1pjwA2 LYS 45 HA 0.06 -0.05 0.54 -0.75 4.32 4.13 1pjwA2 LYS 45 HB2 0.12 -0.08 0.02 -0.04 1.87 1.89 1pjwA2 LYS 45 HB3 -0.00 0.07 -0.11 -0.04 1.79 1.71 1pjwA2 LYS 45 HG2 0.06 0.36 0.04 -0.04 1.46 1.88 1pjwA2 LYS 45 HG3 -0.27 -0.01 -0.19 -0.04 1.46 0.95 1pjwA2 LYS 45 HD2 -0.30 0.03 -0.11 -0.04 1.69 1.28 1pjwA2 LYS 45 HD3 0.04 -0.05 -0.18 -0.04 1.68 1.45 1pjwA2 LYS 45 HE2 -0.03 -0.06 -0.31 -0.04 2.99 2.55 1pjwA2 LYS 45 HE3 -0.02 0.20 -0.02 -0.04 2.99 3.12 1pjwA2 ILE 46 H -0.08 0.57 0.42 -0.55 8.25 8.61 1pjwA2 ILE 46 HA -0.25 0.01 0.47 -0.75 4.18 3.66 1pjwA2 ILE 46 HB -0.30 0.07 0.23 -0.04 1.89 1.84 1pjwA2 ILE 46 HG12 -0.35 -0.01 -0.12 -0.04 1.49 0.97 1pjwA2 ILE 46 HG13 -0.16 -0.12 0.16 -0.04 1.21 1.05 1pjwA2 ILE 46 HG23 -1.23 0.00 -0.20 -0.04 0.93 -0.53 1pjwA2 ILE 46 HD13 0.05 -0.04 -0.24 -0.04 0.88 0.61 1pjwA2 PRO 47 HA -0.02 0.04 0.42 -0.51 4.44 4.36 1pjwA2 PRO 47 HB2 -0.03 0.24 0.23 -0.04 2.28 2.68 1pjwA2 PRO 47 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 1pjwA2 PRO 47 HG2 -0.06 0.01 -0.51 -0.04 2.03 1.42 1pjwA2 PRO 47 HG3 -0.03 -0.03 -0.03 -0.04 2.03 1.90 1pjwA2 PRO 47 HD2 -0.17 -0.03 -0.09 -0.04 3.68 3.35 1pjwA2 PRO 47 HD3 -0.07 0.43 0.07 -0.04 3.65 4.04 1pjwA2 ILE 48 H -0.05 0.25 0.28 -0.55 8.25 8.18 1pjwA2 ILE 48 HA -0.05 0.29 1.06 -0.75 4.18 4.73 1pjwA2 ILE 48 HB -0.06 0.04 0.03 -0.04 1.89 1.85 1pjwA2 ILE 48 HG12 -0.07 -0.07 -0.16 -0.04 1.49 1.15 1pjwA2 ILE 48 HG13 -0.18 0.10 -0.53 -0.04 1.21 0.56 1pjwA2 ILE 48 HG23 0.00 -0.04 -0.27 -0.04 0.93 0.58 1pjwA2 ILE 48 HD13 -0.34 0.02 -0.23 -0.04 0.88 0.29 1pjwA2 VAL 49 H -0.00 0.40 0.24 -0.55 8.24 8.32 1pjwA2 VAL 49 HA -0.01 0.17 0.92 -0.75 4.13 4.45 1pjwA2 VAL 49 HB 0.00 0.07 -0.11 -0.04 2.12 2.04 1pjwA2 VAL 49 HG13 0.02 0.03 0.21 -0.04 0.97 1.19 1pjwA2 VAL 49 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.78 1pjwA2 SER 50 H -0.02 0.23 0.05 -0.55 8.46 8.17 1pjwA2 SER 50 HA 0.00 0.17 0.90 -0.75 4.49 4.81 1pjwA2 SER 50 HB2 -0.04 0.02 -0.12 -0.04 3.95 3.77 1pjwA2 SER 50 HB3 -0.08 -0.12 -0.03 -0.04 3.93 3.66 1pjwA2 VAL 51 H 0.03 0.55 0.17 -0.55 8.24 8.44 1pjwA2 VAL 51 HA -0.05 -0.18 1.07 -0.75 4.13 4.21 1pjwA2 VAL 51 HB 0.03 0.17 0.23 -0.04 2.12 2.52 1pjwA2 VAL 51 HG13 -0.02 -0.11 0.23 -0.04 0.97 1.02 1pjwA2 VAL 51 HG23 0.01 -0.06 -0.23 -0.04 0.95 0.62 1pjwA2 ALA 52 H -0.06 0.10 0.15 -0.55 8.40 8.05 1pjwA2 ALA 52 HA -0.06 0.16 0.40 -0.75 4.34 4.08 1pjwA2 ALA 52 HB3 -0.06 0.03 0.05 -0.04 1.41 1.39 1pjwA2 SER 53 H -0.01 0.92 0.34 -0.55 8.46 9.16 1pjwA2 SER 53 HA -0.41 -0.08 0.18 -0.75 4.49 3.42 1pjwA2 SER 53 HB2 0.14 -0.09 -0.26 -0.04 3.95 3.70 1pjwA2 SER 53 HB3 -0.01 0.12 0.10 -0.04 3.93 4.10 1pjwA2 LEU 54 H -1.91 0.09 0.15 -0.55 8.37 6.16 1pjwA2 LEU 54 HA -0.35 -0.02 0.28 -0.75 4.35 3.51 1pjwA2 LEU 54 HB2 -0.31 -0.05 -0.69 -0.04 1.64 0.55 1pjwA2 LEU 54 HB3 -0.16 0.06 0.32 -0.04 1.64 1.82 1pjwA2 LEU 54 HG -0.08 -0.04 0.07 -0.04 1.64 1.55 1pjwA2 LEU 54 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.75 1pjwA2 LEU 54 HD23 -0.04 -0.00 0.05 -0.04 0.89 0.86 1pjwA2 ASN 55 H -0.13 0.25 -0.12 -0.55 8.53 7.98 1pjwA2 ASN 55 HA -0.03 0.14 0.85 -0.75 4.76 4.96 1pjwA2 ASN 55 HB2 -0.04 0.13 0.03 -0.04 2.88 2.95 1pjwA2 ASN 55 HB3 -0.03 -0.01 0.10 -0.04 2.79 2.80 1pjwA2 ASN 55 HD21 -0.04 -0.05 -0.04 -0.04 7.03 6.86 1pjwA2 ASN 55 HD22 -0.05 0.02 -0.10 -0.04 7.74 7.56 1pjwA2 ASP 56 H 0.02 0.22 -0.07 -0.55 8.40 8.03 1pjwA2 ASP 56 HA 0.05 0.24 0.75 -0.75 4.63 4.91 1pjwA2 ASP 56 HB2 0.05 0.02 -0.00 -0.04 2.71 2.74 1pjwA2 ASP 56 HB3 0.06 0.05 0.10 -0.04 2.70 2.87 1pjwA2 MET 57 H 0.01 -0.01 -0.23 -0.55 8.47 7.69 1pjwA2 MET 57 HA 0.01 0.23 0.83 -0.75 4.52 4.84 1pjwA2 MET 57 HB2 -0.00 -0.01 -0.02 -0.04 2.15 2.08 1pjwA2 MET 57 HB3 0.00 0.03 0.07 -0.04 2.03 2.08 1pjwA2 MET 57 HG2 0.01 0.12 -0.19 -0.04 2.63 2.53 1pjwA2 MET 57 HG3 0.01 -0.20 -0.35 -0.04 2.56 1.98 1pjwA2 MET 57 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 1pjwA2 THR 58 H -0.00 -0.01 -0.08 -0.55 8.28 7.64 1pjwA2 THR 58 HA -0.01 0.24 0.84 -0.75 4.39 4.70 1pjwA2 THR 58 HB -0.02 -0.00 -0.11 -0.04 4.32 4.15 1pjwA2 THR 58 HG23 -0.02 0.03 0.02 -0.04 1.22 1.22 1pjwA2 PRO 59 HA -0.02 0.03 0.49 -0.51 4.44 4.43 1pjwA2 PRO 59 HB2 -0.03 0.08 0.02 -0.04 2.28 2.31 1pjwA2 PRO 59 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1pjwA2 PRO 59 HG2 -0.02 0.04 0.15 -0.04 2.03 2.15 1pjwA2 PRO 59 HG3 -0.01 0.04 0.09 -0.04 2.03 2.10 1pjwA2 PRO 59 HD2 -0.02 0.09 0.22 -0.04 3.68 3.93 1pjwA2 PRO 59 HD3 -0.01 0.17 0.15 -0.04 3.65 3.92 1pjwA2 VAL 60 H -0.05 0.11 0.39 -0.55 8.24 8.14 1pjwA2 VAL 60 HA -0.06 0.18 0.86 -0.75 4.13 4.35 1pjwA2 VAL 60 HB -0.06 -0.28 0.27 -0.04 2.12 2.01 1pjwA2 VAL 60 HG13 -0.09 -0.00 0.01 -0.04 0.97 0.84 1pjwA2 VAL 60 HG23 -0.04 0.01 -0.38 -0.04 0.95 0.49 1pjwA2 GLY 61 H -0.07 0.22 0.60 -0.55 8.43 8.62 1pjwA2 GLY 61 HA2 -0.18 0.04 0.54 -0.51 4.01 3.90 1pjwA2 GLY 61 HA3 -0.14 -0.06 0.15 -0.51 4.01 3.45 1pjwA2 ARG 62 H -0.16 0.08 -0.14 -0.55 8.46 7.69 1pjwA2 ARG 62 HA -0.07 0.20 0.85 -0.75 4.34 4.57 1pjwA2 ARG 62 HB2 -0.10 0.23 -0.02 -0.04 1.90 1.96 1pjwA2 ARG 62 HB3 -0.06 -0.00 0.01 -0.04 1.80 1.70 1pjwA2 ARG 62 HG2 -0.10 -0.02 -0.79 -0.04 1.67 0.71 1pjwA2 ARG 62 HG3 -0.12 0.08 -0.05 -0.04 1.67 1.54 1pjwA2 ARG 62 HD2 -0.07 -0.03 -0.06 -0.04 3.22 3.03 1pjwA2 ARG 62 HD3 -0.05 -0.04 -0.03 -0.04 3.22 3.06 1pjwA2 LEU 63 H -0.04 0.23 0.11 -0.55 8.37 8.12 1pjwA2 LEU 63 HA -0.04 0.08 0.99 -0.75 4.35 4.62 1pjwA2 LEU 63 HB2 -0.02 -0.02 0.13 -0.04 1.64 1.68 1pjwA2 LEU 63 HB3 -0.02 0.25 0.10 -0.04 1.64 1.93 1pjwA2 LEU 63 HG -0.03 -0.07 -0.30 -0.04 1.64 1.21 1pjwA2 LEU 63 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.84 1pjwA2 LEU 63 HD23 -0.02 0.03 0.00 -0.04 0.89 0.86 1pjwA2 VAL 64 H -0.02 0.33 0.02 -0.55 8.24 8.02 1pjwA2 VAL 64 HA -0.02 0.08 0.30 -0.75 4.13 3.73 1pjwA2 VAL 64 HB -0.01 0.01 -0.18 -0.04 2.12 1.90 1pjwA2 VAL 64 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 1pjwA2 VAL 64 HG23 -0.01 -0.03 -0.21 -0.04 0.95 0.66 1pjwA2 THR 65 H -0.02 0.10 -0.40 -0.55 8.28 7.41 1pjwA2 THR 65 HA -0.00 0.14 0.70 -0.75 4.39 4.47 1pjwA2 THR 65 HB -0.02 -0.02 -0.29 -0.04 4.32 3.94 1pjwA2 THR 65 HG23 -0.07 0.00 -0.08 -0.04 1.22 1.03 1pjwA2 VAL 66 H 0.03 0.07 0.10 -0.55 8.24 7.89 1pjwA2 VAL 66 HA 0.03 0.02 0.31 -0.75 4.13 3.74 1pjwA2 VAL 66 HB 0.21 0.04 0.03 -0.04 2.12 2.36 1pjwA2 VAL 66 HG13 0.09 0.01 0.09 -0.04 0.97 1.12 1pjwA2 VAL 66 HG23 0.06 0.01 0.09 -0.04 0.95 1.06 1pjwA2 ASN 67 H 0.07 0.02 0.13 -0.55 8.53 8.21 1pjwA2 ASN 67 HA -0.00 0.09 0.40 -0.75 4.76 4.49 1pjwA2 ASN 67 HB2 0.05 0.04 -0.10 -0.04 2.88 2.84 1pjwA2 ASN 67 HB3 0.05 0.02 0.12 -0.04 2.79 2.93 1pjwA2 ASN 67 HD21 0.03 0.05 0.03 -0.04 7.03 7.10 1pjwA2 ASN 67 HD22 -0.06 -0.00 0.01 -0.04 7.74 7.65 1pjwA2 PRO 68 HA -0.41 0.09 0.48 -0.51 4.44 4.09 1pjwA2 PRO 68 HB2 -0.09 -0.03 0.07 -0.04 2.28 2.19 1pjwA2 PRO 68 HB3 -0.08 0.01 0.10 -0.04 2.02 2.01 1pjwA2 PRO 68 HG2 -0.13 0.18 0.21 -0.04 2.03 2.26 1pjwA2 PRO 68 HG3 -0.05 -0.02 0.08 -0.04 2.03 1.99 1pjwA2 PRO 68 HD2 -0.04 0.11 0.25 -0.04 3.68 3.95 1pjwA2 PRO 68 HD3 -0.05 0.17 0.21 -0.04 3.65 3.94 1pjwA2 PHE 69 H -1.41 0.29 0.25 -0.55 8.34 6.91 1pjwA2 PHE 69 HA -0.11 -0.10 1.05 -0.75 4.62 4.71 1pjwA2 PHE 69 HB2 -0.10 -0.02 -0.15 -0.04 3.15 2.84 1pjwA2 PHE 69 HB3 -0.14 0.01 -0.11 -0.04 3.06 2.78 1pjwA2 PHE 69 HD2 -0.08 -0.11 -0.02 -0.04 7.28 7.03 1pjwA2 PHE 69 HE2 -0.04 -0.03 0.01 -0.04 7.38 7.27 1pjwA2 PHE 69 HZ -0.03 -0.01 0.02 -0.04 7.32 7.25 1pjwA2 VAL 70 H -0.04 0.84 0.28 -0.55 8.24 8.77 1pjwA2 VAL 70 HA 0.02 0.11 0.61 -0.75 4.13 4.12 1pjwA2 VAL 70 HB -0.28 -0.02 0.33 -0.04 2.12 2.11 1pjwA2 VAL 70 HG13 0.01 0.02 0.10 -0.04 0.97 1.06 1pjwA2 VAL 70 HG23 -0.19 0.02 -0.05 -0.04 0.95 0.69 1pjwA2 ALA 71 H 0.31 0.48 -0.40 -0.55 8.40 8.24 1pjwA2 ALA 71 HA 0.06 0.11 0.53 -0.75 4.34 4.28 1pjwA2 ALA 71 HB3 0.06 0.01 0.07 -0.04 1.41 1.50 1pjwA2 THR 72 H 0.08 0.48 -0.31 -0.55 8.28 7.98 1pjwA2 THR 72 HA 0.05 0.21 0.77 -0.75 4.39 4.68 1pjwA2 THR 72 HB 0.07 -0.25 -0.05 -0.04 4.32 4.05 1pjwA2 THR 72 HG23 0.05 0.04 0.06 -0.04 1.22 1.33 1pjwA2 SER 73 H 0.04 0.19 0.16 -0.55 8.46 8.31 1pjwA2 SER 73 HA 0.05 0.23 0.74 -0.75 4.49 4.76 1pjwA2 SER 73 HB2 0.03 0.04 0.05 -0.04 3.95 4.02 1pjwA2 SER 73 HB3 0.03 0.06 0.09 -0.04 3.93 4.07 1pjwA2 SER 74 H 0.05 0.01 -0.08 -0.55 8.46 7.90 1pjwA2 SER 74 HA 0.03 0.27 0.84 -0.75 4.49 4.88 1pjwA2 SER 74 HB2 0.03 -0.06 -0.01 -0.04 3.95 3.86 1pjwA2 SER 74 HB3 0.03 0.04 0.02 -0.04 3.93 3.97 1pjwA2 ALA 75 H 0.09 0.14 -0.31 -0.55 8.40 7.78 1pjwA2 ALA 75 HA 0.08 0.11 0.45 -0.75 4.34 4.23 1pjwA2 ALA 75 HB3 0.13 0.04 0.07 -0.04 1.41 1.61 1pjwA2 ASN 76 H 0.08 -0.00 -0.88 -0.55 8.53 7.18 1pjwA2 ASN 76 HA -0.02 0.47 0.68 -0.75 4.76 5.14 1pjwA2 ASN 76 HB2 0.01 -0.05 -0.01 -0.04 2.88 2.78 1pjwA2 ASN 76 HB3 -0.07 -0.03 0.14 -0.04 2.79 2.78 1pjwA2 ASN 76 HD21 -0.32 0.40 0.14 -0.04 7.03 7.21 1pjwA2 ASN 76 HD22 -0.31 -0.05 0.19 -0.04 7.74 7.52 1pjwA2 SER 77 H 0.04 0.09 -0.85 -0.55 8.46 7.19 1pjwA2 SER 77 HA -0.03 0.21 0.79 -0.75 4.49 4.70 1pjwA2 SER 77 HB2 0.00 0.12 -0.05 -0.04 3.95 3.97 1pjwA2 SER 77 HB3 -0.01 -0.08 0.06 -0.04 3.93 3.85 1pjwA2 LYS 78 H -0.03 0.13 0.04 -0.55 8.42 8.00 1pjwA2 LYS 78 HA -0.08 -0.01 0.10 -0.75 4.32 3.57 1pjwA2 LYS 78 HB2 -0.03 -0.04 0.15 -0.04 1.87 1.91 1pjwA2 LYS 78 HB3 -0.04 0.06 0.00 -0.04 1.79 1.77 1pjwA2 LYS 78 HG2 -0.05 0.04 -0.04 -0.04 1.46 1.37 1pjwA2 LYS 78 HG3 -0.06 -0.05 -0.02 -0.04 1.46 1.29 1pjwA2 LYS 78 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.63 1pjwA2 LYS 78 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 1pjwA2 LYS 78 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1pjwA2 LYS 78 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.91 1pjwA2 VAL 79 H -0.10 0.37 0.53 -0.55 8.24 8.49 1pjwA2 VAL 79 HA -0.02 0.01 0.44 -0.75 4.13 3.80 1pjwA2 VAL 79 HB -0.01 -0.08 0.13 -0.04 2.12 2.12 1pjwA2 VAL 79 HG13 0.03 -0.01 0.18 -0.04 0.97 1.12 1pjwA2 VAL 79 HG23 -0.19 -0.07 0.00 -0.04 0.95 0.65 1pjwA2 LEU 80 H -0.02 0.15 0.17 -0.55 8.37 8.12 1pjwA2 LEU 80 HA -0.02 0.22 1.15 -0.75 4.35 4.95 1pjwA2 LEU 80 HB2 -0.01 -0.04 -0.07 -0.04 1.64 1.47 1pjwA2 LEU 80 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.59 1pjwA2 LEU 80 HG -0.01 -0.01 -0.01 -0.04 1.64 1.58 1pjwA2 LEU 80 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.77 1pjwA2 LEU 80 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 1pjwA2 VAL 81 H 0.02 0.57 0.31 -0.55 8.24 8.58 1pjwA2 VAL 81 HA -0.01 0.19 0.92 -0.75 4.13 4.48 1pjwA2 VAL 81 HB 0.08 -0.04 -0.07 -0.04 2.12 2.04 1pjwA2 VAL 81 HG13 0.02 0.03 0.05 -0.04 0.97 1.03 1pjwA2 VAL 81 HG23 0.12 0.02 -0.26 -0.04 0.95 0.79 1pjwA2 GLU 82 H -0.00 0.20 0.21 -0.55 8.60 8.47 1pjwA2 GLU 82 HA 0.04 0.36 1.10 -0.75 4.29 5.03 1pjwA2 GLU 82 HB2 -0.01 -0.07 0.06 -0.04 2.09 2.03 1pjwA2 GLU 82 HB3 0.01 0.03 0.09 -0.04 1.99 2.07 1pjwA2 GLU 82 HG2 0.02 0.15 -0.33 -0.04 2.34 2.14 1pjwA2 GLU 82 HG3 -0.00 -0.02 -0.23 -0.04 2.34 2.04 1pjwA2 MET 83 H 0.03 0.48 0.30 -0.55 8.47 8.73 1pjwA2 MET 83 HA -0.03 -0.13 0.97 -0.75 4.52 4.58 1pjwA2 MET 83 HB2 0.03 -0.08 -0.21 -0.04 2.15 1.84 1pjwA2 MET 83 HB3 -0.07 0.02 -0.07 -0.04 2.03 1.87 1pjwA2 MET 83 HG2 -0.05 0.02 -0.07 -0.04 2.63 2.48 1pjwA2 MET 83 HG3 -0.03 -0.01 0.24 -0.04 2.56 2.72 1pjwA2 MET 83 HE3 0.03 -0.01 -0.19 -0.04 2.10 1.88 1pjwA2 GLU 84 H -0.08 0.43 -0.16 -0.55 8.60 8.24 1pjwA2 GLU 84 HA -0.08 0.08 0.70 -0.75 4.29 4.24 1pjwA2 GLU 84 HB2 -0.07 0.01 0.07 -0.04 2.09 2.07 1pjwA2 GLU 84 HB3 -0.04 0.24 -0.13 -0.04 1.99 2.02 1pjwA2 GLU 84 HG2 -0.04 -0.10 -0.52 -0.04 2.34 1.63 1pjwA2 GLU 84 HG3 -0.07 -0.09 -0.47 -0.04 2.34 1.67 1pjwA2 PRO 85 HA -0.29 -0.09 0.51 -0.51 4.44 4.06 1pjwA2 PRO 85 HB2 -0.81 0.21 -0.15 -0.04 2.28 1.49 1pjwA2 PRO 85 HB3 -0.46 -0.07 -0.03 -0.04 2.02 1.41 1pjwA2 PRO 85 HG2 -1.63 0.04 -0.16 -0.04 2.03 0.25 1pjwA2 PRO 85 HG3 -0.95 -0.01 -0.12 -0.04 2.03 0.90 1pjwA2 PRO 85 HD2 -0.31 0.12 -0.09 -0.04 3.68 3.36 1pjwA2 PRO 85 HD3 -0.26 -0.01 -0.61 -0.04 3.65 2.72 1pjwA2 PRO 86 HA -0.67 0.05 0.41 -0.51 4.44 3.72 1pjwA2 PRO 86 HB2 -0.28 0.10 -0.06 -0.04 2.28 2.00 1pjwA2 PRO 86 HB3 -0.31 0.04 0.07 -0.04 2.02 1.78 1pjwA2 PRO 86 HG2 -0.20 0.00 -0.09 -0.04 2.03 1.69 1pjwA2 PRO 86 HG3 -0.18 0.11 -0.04 -0.04 2.03 1.88 1pjwA2 PRO 86 HD2 -0.32 -0.01 0.02 -0.04 3.68 3.33 1pjwA2 PRO 86 HD3 -0.24 0.28 0.18 -0.04 3.65 3.83 1pjwA2 PHE 87 H -1.60 0.07 0.11 -0.55 8.34 6.36 1pjwA2 PHE 87 HA 0.15 -0.01 0.32 -0.75 4.62 4.33 1pjwA2 PHE 87 HB2 0.04 0.00 0.04 -0.04 3.15 3.20 1pjwA2 PHE 87 HB3 0.09 -0.01 0.07 -0.04 3.06 3.16 1pjwA2 PHE 87 HD2 0.05 0.02 0.01 -0.04 7.28 7.32 1pjwA2 PHE 87 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.34 1pjwA2 PHE 87 HZ 0.04 0.03 -0.03 -0.04 7.32 7.32 1pjwA2 GLY 88 H 0.44 0.02 0.13 -0.55 8.43 8.48 1pjwA2 GLY 88 HA2 0.14 -0.07 0.34 -0.51 4.01 3.91 1pjwA2 GLY 88 HA3 0.11 0.25 0.84 -0.51 4.01 4.69 1pjwA2 ASP 89 H 0.07 0.07 0.17 -0.55 8.40 8.17 1pjwA2 ASP 89 HA 0.39 0.34 0.55 -0.75 4.63 5.16 1pjwA2 ASP 89 HB2 0.10 -0.04 0.20 -0.04 2.71 2.92 1pjwA2 ASP 89 HB3 0.29 0.02 0.05 -0.04 2.70 3.02 1pjwA2 SER 90 H 0.63 0.39 0.29 -0.55 8.46 9.22 1pjwA2 SER 90 HA 0.09 -0.11 0.81 -0.75 4.49 4.52 1pjwA2 SER 90 HB2 -0.05 -0.14 -0.08 -0.04 3.95 3.65 1pjwA2 SER 90 HB3 -0.14 0.05 -0.25 -0.04 3.93 3.54 1pjwA2 TYR 91 H 0.21 0.69 -0.15 -0.55 8.29 8.49 1pjwA2 TYR 91 HA 0.13 0.23 0.97 -0.75 4.56 5.14 1pjwA2 TYR 91 HB2 0.05 0.12 0.16 -0.04 3.06 3.35 1pjwA2 TYR 91 HB3 0.06 0.03 0.00 -0.04 2.98 3.03 1pjwA2 TYR 91 HD2 0.11 0.05 -0.38 -0.04 7.15 6.89 1pjwA2 TYR 91 HE2 0.11 0.04 -0.06 -0.04 6.85 6.90 1pjwA2 ILE 92 H 0.13 0.36 0.28 -0.55 8.25 8.47 1pjwA2 ILE 92 HA 0.07 0.43 1.11 -0.75 4.18 5.03 1pjwA2 ILE 92 HB 0.13 -0.09 0.12 -0.04 1.89 2.01 1pjwA2 ILE 92 HG12 0.08 -0.01 -0.11 -0.04 1.49 1.41 1pjwA2 ILE 92 HG13 0.05 0.02 -0.10 -0.04 1.21 1.14 1pjwA2 ILE 92 HG23 0.06 0.00 -0.23 -0.04 0.93 0.73 1pjwA2 ILE 92 HD13 0.20 -0.00 -0.20 -0.04 0.88 0.84 1pjwA2 VAL 93 H 0.03 0.46 0.32 -0.55 8.24 8.50 1pjwA2 VAL 93 HA 0.00 0.30 1.19 -0.75 4.13 4.87 1pjwA2 VAL 93 HB 0.03 -0.02 0.16 -0.04 2.12 2.25 1pjwA2 VAL 93 HG13 0.01 0.02 -0.23 -0.04 0.97 0.73 1pjwA2 VAL 93 HG23 0.04 0.02 -0.23 -0.04 0.95 0.73 1pjwA2 VAL 94 H -0.00 0.47 0.18 -0.55 8.24 8.35 1pjwA2 VAL 94 HA -0.05 0.19 0.88 -0.75 4.13 4.40 1pjwA2 VAL 94 HB 0.08 -0.04 0.22 -0.04 2.12 2.34 1pjwA2 VAL 94 HG13 -0.14 0.01 -0.15 -0.04 0.97 0.65 1pjwA2 VAL 94 HG23 0.08 -0.01 -0.20 -0.04 0.95 0.78 1pjwA2 GLY 95 H -0.04 0.59 0.25 -0.55 8.43 8.68 1pjwA2 GLY 95 HA2 -0.02 0.07 0.70 -0.51 4.01 4.26 1pjwA2 GLY 95 HA3 -0.00 -0.04 0.25 -0.51 4.01 3.72 1pjwA2 MET 96 H -0.00 0.05 0.12 -0.55 8.47 8.09 1pjwA2 MET 96 HA -0.02 0.27 0.90 -0.75 4.52 4.92 1pjwA2 MET 96 HB2 -0.00 0.14 0.13 -0.04 2.15 2.38 1pjwA2 MET 96 HB3 -0.02 -0.12 0.04 -0.04 2.03 1.89 1pjwA2 MET 96 HG2 0.01 -0.01 0.14 -0.04 2.63 2.73 1pjwA2 MET 96 HG3 0.00 -0.04 -0.05 -0.04 2.56 2.44 1pjwA2 MET 96 HE3 0.02 -0.03 0.06 -0.04 2.10 2.11 1pjwA2 GLY 97 H 0.00 -0.05 -0.09 -0.55 8.43 7.74 1pjwA2 GLY 97 HA2 0.00 0.10 0.31 -0.51 4.01 3.91 1pjwA2 GLY 97 HA3 0.00 0.07 0.41 -0.51 4.01 3.98 1pjwA2 ASP 98 H 0.01 0.06 0.04 -0.55 8.40 7.96 1pjwA2 ASP 98 HA 0.01 0.11 0.39 -0.75 4.63 4.39 1pjwA2 ASP 98 HB2 0.01 0.04 0.15 -0.04 2.71 2.88 1pjwA2 ASP 98 HB3 0.02 -0.05 0.25 -0.04 2.70 2.87 1pjwA2 LYS 99 H 0.02 0.05 0.13 -0.55 8.42 8.06 1pjwA2 LYS 99 HA 0.02 0.12 0.58 -0.75 4.32 4.29 1pjwA2 LYS 99 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 1pjwA2 LYS 99 HB3 0.03 -0.04 0.16 -0.04 1.79 1.89 1pjwA2 LYS 99 HG2 0.03 -0.01 -0.02 -0.04 1.46 1.42 1pjwA2 LYS 99 HG3 0.04 0.06 -0.22 -0.04 1.46 1.30 1pjwA2 LYS 99 HD2 0.03 0.08 0.05 -0.04 1.69 1.81 1pjwA2 LYS 99 HD3 0.02 -0.02 0.06 -0.04 1.68 1.71 1pjwA2 LYS 99 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.97 1pjwA2 LYS 99 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1pjwA2 GLN 100 H 0.03 0.24 0.21 -0.55 8.47 8.40 1pjwA2 GLN 100 HA 0.03 0.20 0.91 -0.75 4.36 4.75 1pjwA2 GLN 100 HB2 0.01 0.05 -0.24 -0.04 2.15 1.94 1pjwA2 GLN 100 HB3 0.01 -0.15 -0.26 -0.04 2.02 1.57 1pjwA2 GLN 100 HG2 0.02 0.04 -0.13 -0.04 2.40 2.29 1pjwA2 GLN 100 HG3 0.02 0.07 0.03 -0.04 2.39 2.47 1pjwA2 GLN 100 HE21 0.03 -0.03 0.18 -0.04 6.97 7.11 1pjwA2 GLN 100 HE22 0.03 -0.04 0.04 -0.04 7.69 7.68 1pjwA2 ILE 101 H 0.04 0.47 0.16 -0.55 8.25 8.37 1pjwA2 ILE 101 HA 0.06 0.14 0.86 -0.75 4.18 4.50 1pjwA2 ILE 101 HB 0.14 0.00 0.09 -0.04 1.89 2.08 1pjwA2 ILE 101 HG12 0.07 0.37 0.33 -0.04 1.49 2.22 1pjwA2 ILE 101 HG13 -0.00 -0.18 -0.05 -0.04 1.21 0.94 1pjwA2 ILE 101 HG23 0.12 0.05 0.01 -0.04 0.93 1.06 1pjwA2 ILE 101 HD13 0.24 0.01 0.01 -0.04 0.88 1.10 1pjwA2 ASN 102 H 0.03 0.21 0.22 -0.55 8.53 8.44 1pjwA2 ASN 102 HA -0.02 0.30 1.13 -0.75 4.76 5.42 1pjwA2 ASN 102 HB2 -0.06 0.02 -0.02 -0.04 2.88 2.78 1pjwA2 ASN 102 HB3 -0.00 0.01 -0.18 -0.04 2.79 2.58 1pjwA2 ASN 102 HD21 0.02 0.06 -0.05 -0.04 7.03 7.01 1pjwA2 ASN 102 HD22 0.02 -0.00 0.04 -0.04 7.74 7.76 1pjwA2 HIS 103 H 0.04 0.73 0.41 -0.55 8.41 9.04 1pjwA2 HIS 103 HA -0.07 0.19 0.92 -0.75 4.63 4.91 1pjwA2 HIS 103 HB2 -0.05 0.04 0.06 -0.04 3.26 3.28 1pjwA2 HIS 103 HB3 -0.09 -0.04 -0.00 -0.04 3.20 3.03 1pjwA2 HIS 103 HD2 -0.27 -0.01 -0.08 -0.04 6.97 6.57 1pjwA2 HIS 103 HE1 -1.07 0.01 -0.01 -0.04 7.75 6.64 1pjwA2 HIS 104 H 0.00 0.17 0.08 -0.55 8.41 8.12 1pjwA2 HIS 104 HA 0.07 0.24 0.99 -0.75 4.63 5.19 1pjwA2 HIS 104 HB2 0.14 0.02 0.05 -0.04 3.26 3.43 1pjwA2 HIS 104 HB3 -0.15 0.00 -0.05 -0.04 3.20 2.96 1pjwA2 HIS 104 HD2 -0.29 0.01 0.01 -0.04 6.97 6.65 1pjwA2 HIS 104 HE1 -0.22 0.02 0.03 -0.04 7.75 7.54 1pjwA2 TRP 105 H 0.34 0.41 0.15 -0.55 7.97 8.32 1pjwA2 TRP 105 HA -0.07 -0.02 0.37 -0.75 4.62 4.14 1pjwA2 TRP 105 HB2 0.03 -0.01 0.08 -0.04 3.23 3.29 1pjwA2 TRP 105 HB3 0.08 0.08 0.30 -0.04 3.23 3.64 1pjwA2 TRP 105 HD1 0.03 -0.31 0.13 -0.04 7.22 7.02 1pjwA2 TRP 105 HE1 0.02 -0.10 -0.10 -0.04 10.20 9.98 1pjwA2 TRP 105 HE3 0.02 -0.04 -0.07 -0.04 7.59 7.46 1pjwA2 TRP 105 HZ2 0.08 -0.05 -0.13 -0.04 7.44 7.30 1pjwA2 TRP 105 HZ3 0.02 -0.06 -0.20 -0.04 7.13 6.86 1pjwA2 TRP 105 HH2 0.05 -0.04 -0.17 -0.04 7.19 6.98 1pjwA2 HIS 106 H -0.54 0.17 0.20 -0.55 8.41 7.70 1pjwA2 HIS 106 HA -0.18 0.08 0.86 -0.75 4.63 4.63 1pjwA2 HIS 106 HB2 -0.26 0.17 0.05 -0.04 3.26 3.19 1pjwA2 HIS 106 HB3 -0.16 -0.06 0.03 -0.04 3.20 2.97 1pjwA2 HIS 106 HD2 0.24 0.09 -0.15 -0.04 6.97 7.10 1pjwA2 HIS 106 HE1 0.05 -0.02 0.02 -0.04 7.75 7.77 1pjwA2 LYS 107 H -0.36 0.17 0.05 -0.55 8.42 7.73 1pjwA2 LYS 107 HA -0.40 0.17 0.64 -0.75 4.32 3.98 1pjwA2 LYS 107 HB2 -0.13 0.02 0.04 -0.04 1.87 1.75 1pjwA2 LYS 107 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 1pjwA2 LYS 107 HG2 -0.02 0.01 0.04 -0.04 1.46 1.44 1pjwA2 LYS 107 HG3 -0.10 0.03 0.17 -0.04 1.46 1.51 1pjwA2 LYS 107 HD2 0.08 0.02 0.05 -0.04 1.69 1.80 1pjwA2 LYS 107 HD3 0.27 0.01 0.01 -0.04 1.68 1.93 1pjwA2 LYS 107 HE2 0.21 -0.06 0.02 -0.04 2.99 3.12 1pjwA2 LYS 107 HE3 0.08 0.03 0.01 -0.04 2.99 3.06 1pjwA2 ALA 108 H -0.15 0.06 -0.20 -0.55 8.40 7.56 1pjwA2 ALA 108 HA -0.02 0.08 0.46 -0.75 4.34 4.11 1pjwA2 ALA 108 HB3 -0.02 0.03 -0.15 -0.04 1.41 1.22 1pjwA2 GLY 109 H 0.04 0.21 0.04 -0.55 8.43 8.17 1pjwA2 GLY 109 HA2 0.21 0.19 0.78 -0.51 4.01 4.68 1pjwA2 GLY 109 HA3 0.10 0.03 0.37 -0.51 4.01 4.00 1pjwA2 SER 110 H 0.04 0.21 -0.53 -0.55 8.46 7.63 1pjwA2 SER 110 HA 0.03 0.12 0.80 -0.75 4.49 4.69 1pjwA2 SER 110 HB2 0.01 -0.09 -0.06 -0.04 3.95 3.77 1pjwA2 SER 110 HB3 0.01 0.05 -0.04 -0.04 3.93 3.91 1pjwA2 THR 111 H 0.02 0.13 -0.00 -0.55 8.28 7.88 1pjwA2 THR 111 HA 0.01 0.24 0.65 -0.75 4.39 4.53 1pjwA2 THR 111 HB 0.02 0.02 0.02 -0.04 4.32 4.34 1pjwA2 THR 111 HG23 0.02 0.01 0.02 -0.04 1.22 1.23