============================================================================= 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 7.100 17.557 9.262 -99.200 -91.000 PHE 17 1.000 -1.099 8.410 -1.052 -99.200 -91.000 PHE 19 1.000 -7.048 4.913 -7.818 -99.200 -91.000 HIS 28 0.900 7.721 -13.217 3.037 -99.200 -91.000 TYR 37 0.840 0.663 14.841 -0.955 -99.200 -91.000 PHE 69 1.000 6.136 12.103 6.987 -99.200 -91.000 PHE 87 1.000 -4.741 -15.295 3.903 -99.200 -91.000 TYR 91 0.840 -15.101 -1.909 0.347 -99.200 -91.000 HIS 103 0.900 -10.190 3.237 -5.278 -99.200 -91.000 HIS 104 0.900 -14.414 -1.546 -5.847 -99.200 -91.000 TRP 105 1.040 -7.299 -6.557 -3.186 -99.200 -91.000 TRP6 105 1.020 -6.632 -6.698 -5.484 -99.200 -91.000 HIS 106 0.900 -14.465 -8.724 -4.143 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjwA5 ASP 1 HA 0.00 -0.03 0.12 -0.75 4.63 3.97 1pjwA5 ASP 1 HB2 0.00 -0.01 0.10 -0.04 2.71 2.76 1pjwA5 ASP 1 HB3 0.00 -0.02 0.06 -0.04 2.70 2.70 1pjwA5 LYS 2 H 0.00 0.12 0.09 -0.55 8.42 8.08 1pjwA5 LYS 2 HA -0.00 0.07 0.68 -0.75 4.32 4.32 1pjwA5 LYS 2 HB2 -0.00 -0.04 0.16 -0.04 1.87 1.95 1pjwA5 LYS 2 HB3 -0.00 0.06 0.03 -0.04 1.79 1.84 1pjwA5 LYS 2 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 1pjwA5 LYS 2 HG3 -0.00 0.04 -0.09 -0.04 1.46 1.38 1pjwA5 LYS 2 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 1pjwA5 LYS 2 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.64 1pjwA5 LYS 2 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 1pjwA5 LYS 2 HE3 -0.00 0.04 0.07 -0.04 2.99 3.06 1pjwA5 LEU 3 H -0.00 0.09 0.18 -0.55 8.37 8.09 1pjwA5 LEU 3 HA 0.00 0.11 0.50 -0.75 4.35 4.20 1pjwA5 LEU 3 HB2 0.00 0.01 0.07 -0.04 1.64 1.68 1pjwA5 LEU 3 HB3 0.00 0.06 0.12 -0.04 1.64 1.78 1pjwA5 LEU 3 HG 0.00 -0.07 -0.49 -0.04 1.64 1.04 1pjwA5 LEU 3 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1pjwA5 LEU 3 HD23 -0.00 -0.01 0.07 -0.04 0.89 0.90 1pjwA5 ALA 4 H 0.00 0.17 0.08 -0.55 8.40 8.11 1pjwA5 ALA 4 HA -0.00 0.19 0.88 -0.75 4.34 4.65 1pjwA5 ALA 4 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1pjwA5 LEU 5 H -0.00 0.24 -0.05 -0.55 8.37 8.01 1pjwA5 LEU 5 HA 0.01 0.19 0.81 -0.75 4.35 4.60 1pjwA5 LEU 5 HB2 0.01 -0.02 0.13 -0.04 1.64 1.72 1pjwA5 LEU 5 HB3 0.01 -0.00 0.01 -0.04 1.64 1.62 1pjwA5 LEU 5 HG -0.01 0.01 0.12 -0.04 1.64 1.72 1pjwA5 LEU 5 HD13 -0.02 -0.00 0.05 -0.04 0.93 0.91 1pjwA5 LEU 5 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 1pjwA5 LYS 6 H 0.00 0.29 -0.10 -0.55 8.42 8.06 1pjwA5 LYS 6 HA -0.01 0.19 0.87 -0.75 4.32 4.62 1pjwA5 LYS 6 HB2 -0.00 -0.04 -0.09 -0.04 1.87 1.70 1pjwA5 LYS 6 HB3 -0.00 0.03 -0.05 -0.04 1.79 1.73 1pjwA5 LYS 6 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 1pjwA5 LYS 6 HG3 -0.01 0.01 0.10 -0.04 1.46 1.52 1pjwA5 LYS 6 HD2 -0.01 0.00 -0.06 -0.04 1.69 1.58 1pjwA5 LYS 6 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 1pjwA5 LYS 6 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 1pjwA5 LYS 6 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 1pjwA5 GLY 7 H -0.01 0.22 0.04 -0.55 8.43 8.14 1pjwA5 GLY 7 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 1pjwA5 GLY 7 HA3 0.01 0.13 0.60 -0.51 4.01 4.25 1pjwA5 THR 8 H 0.01 0.15 0.03 -0.55 8.28 7.91 1pjwA5 THR 8 HA -0.02 0.21 0.83 -0.75 4.39 4.66 1pjwA5 THR 8 HB 0.06 0.03 -0.04 -0.04 4.32 4.33 1pjwA5 THR 8 HG23 0.05 -0.00 -0.06 -0.04 1.22 1.16 1pjwA5 THR 9 H -0.12 0.17 0.05 -0.55 8.28 7.83 1pjwA5 THR 9 HA -0.05 0.21 0.88 -0.75 4.39 4.67 1pjwA5 THR 9 HB -0.10 0.02 0.21 -0.04 4.32 4.41 1pjwA5 THR 9 HG23 -0.04 0.01 -0.03 -0.04 1.22 1.12 1pjwA5 TYR 10 H -0.00 0.20 -0.13 -0.55 8.29 7.80 1pjwA5 TYR 10 HA -0.07 0.22 0.84 -0.75 4.56 4.79 1pjwA5 TYR 10 HB2 -0.23 -0.07 -0.10 -0.04 3.06 2.62 1pjwA5 TYR 10 HB3 -0.31 0.05 -0.09 -0.04 2.98 2.59 1pjwA5 TYR 10 HD2 -0.03 -0.07 0.02 -0.04 7.15 7.03 1pjwA5 TYR 10 HE2 0.07 0.01 -0.01 -0.04 6.85 6.88 1pjwA5 GLY 11 H 0.21 0.19 0.14 -0.55 8.43 8.42 1pjwA5 GLY 11 HA2 -0.01 0.18 0.89 -0.51 4.01 4.56 1pjwA5 GLY 11 HA3 0.02 0.05 0.27 -0.51 4.01 3.84 1pjwA5 MET 12 H -0.05 0.19 0.12 -0.55 8.47 8.19 1pjwA5 MET 12 HA -0.14 -0.20 0.68 -0.75 4.52 4.11 1pjwA5 MET 12 HB2 -0.05 0.01 0.23 -0.04 2.15 2.30 1pjwA5 MET 12 HB3 -0.08 0.11 0.05 -0.04 2.03 2.07 1pjwA5 MET 12 HG2 -0.12 -0.03 -0.07 -0.04 2.63 2.37 1pjwA5 MET 12 HG3 -0.07 -0.02 0.10 -0.04 2.56 2.54 1pjwA5 MET 12 HE3 -0.05 0.01 0.00 -0.04 2.10 2.01 1pjwA5 CYS 13 H -0.08 0.11 0.09 -0.55 8.50 8.07 1pjwA5 CYS 13 HA -0.01 0.07 0.70 -0.75 4.58 4.59 1pjwA5 CYS 13 HB2 0.02 -0.05 -0.02 -0.04 2.97 2.87 1pjwA5 CYS 13 HB3 -0.01 0.01 -0.46 -0.04 2.97 2.48 1pjwA5 THR 14 H -0.00 0.18 -0.09 -0.55 8.28 7.82 1pjwA5 THR 14 HA 0.27 0.12 0.45 -0.75 4.39 4.47 1pjwA5 THR 14 HB -0.17 -0.05 0.05 -0.04 4.32 4.11 1pjwA5 THR 14 HG23 -0.15 -0.00 -0.07 -0.04 1.22 0.96 1pjwA5 GLU 15 H 0.08 0.17 -0.05 -0.55 8.60 8.26 1pjwA5 GLU 15 HA 0.02 0.20 0.51 -0.75 4.29 4.26 1pjwA5 GLU 15 HB2 0.03 0.16 0.30 -0.04 2.09 2.53 1pjwA5 GLU 15 HB3 0.02 -0.13 0.17 -0.04 1.99 2.01 1pjwA5 GLU 15 HG2 0.03 -0.01 0.04 -0.04 2.34 2.35 1pjwA5 GLU 15 HG3 0.05 0.04 -0.17 -0.04 2.34 2.22 1pjwA5 LYS 16 H 0.20 0.11 -0.95 -0.55 8.42 7.21 1pjwA5 LYS 16 HA 0.05 0.24 0.77 -0.75 4.32 4.62 1pjwA5 LYS 16 HB2 -0.12 0.03 -0.00 -0.04 1.87 1.74 1pjwA5 LYS 16 HB3 -0.03 0.03 -0.19 -0.04 1.79 1.55 1pjwA5 LYS 16 HG2 0.12 0.03 -0.21 -0.04 1.46 1.36 1pjwA5 LYS 16 HG3 -0.52 0.02 -0.64 -0.04 1.46 0.28 1pjwA5 LYS 16 HD2 0.06 0.01 -0.36 -0.04 1.69 1.37 1pjwA5 LYS 16 HD3 0.28 -0.19 -0.22 -0.04 1.68 1.52 1pjwA5 LYS 16 HE2 0.37 0.12 -0.11 -0.04 2.99 3.33 1pjwA5 LYS 16 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.87 1pjwA5 PHE 17 H 0.23 0.21 -0.14 -0.55 8.34 8.09 1pjwA5 PHE 17 HA 0.06 0.18 0.64 -0.75 4.62 4.74 1pjwA5 PHE 17 HB2 0.04 0.03 -0.04 -0.04 3.15 3.15 1pjwA5 PHE 17 HB3 0.03 -0.03 -0.15 -0.04 3.06 2.87 1pjwA5 PHE 17 HD2 0.12 0.00 -0.25 -0.04 7.28 7.11 1pjwA5 PHE 17 HE2 0.02 -0.00 -0.12 -0.04 7.38 7.24 1pjwA5 PHE 17 HZ -0.01 -0.02 -0.12 -0.04 7.32 7.12 1pjwA5 SER 18 H -0.33 0.23 -0.14 -0.55 8.46 7.68 1pjwA5 SER 18 HA -0.38 0.19 0.87 -0.75 4.49 4.42 1pjwA5 SER 18 HB2 -0.20 0.30 0.08 -0.04 3.95 4.10 1pjwA5 SER 18 HB3 -0.27 -0.09 0.11 -0.04 3.93 3.64 1pjwA5 PHE 19 H -0.36 0.18 -0.02 -0.55 8.34 7.58 1pjwA5 PHE 19 HA -0.12 0.07 0.42 -0.75 4.62 4.24 1pjwA5 PHE 19 HB2 -0.03 0.06 -0.06 -0.04 3.15 3.09 1pjwA5 PHE 19 HB3 -0.08 -0.01 0.02 -0.04 3.06 2.95 1pjwA5 PHE 19 HD2 -0.11 0.03 -0.04 -0.04 7.28 7.12 1pjwA5 PHE 19 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.32 1pjwA5 PHE 19 HZ 0.23 0.01 -0.00 -0.04 7.32 7.51 1pjwA5 ALA 20 H -0.03 0.72 0.59 -0.55 8.40 9.12 1pjwA5 ALA 20 HA -0.03 0.14 0.82 -0.75 4.34 4.52 1pjwA5 ALA 20 HB3 -0.07 -0.02 0.06 -0.04 1.41 1.34 1pjwA5 LYS 21 H 0.03 0.25 0.24 -0.55 8.42 8.39 1pjwA5 LYS 21 HA 0.03 0.15 0.88 -0.75 4.32 4.62 1pjwA5 LYS 21 HB2 -0.02 -0.16 0.14 -0.04 1.87 1.80 1pjwA5 LYS 21 HB3 -0.01 0.05 0.09 -0.04 1.79 1.88 1pjwA5 LYS 21 HG2 -0.01 0.27 -0.55 -0.04 1.46 1.12 1pjwA5 LYS 21 HG3 -0.03 -0.07 -0.19 -0.04 1.46 1.14 1pjwA5 LYS 21 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.63 1pjwA5 LYS 21 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.54 1pjwA5 LYS 21 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1pjwA5 LYS 21 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.94 1pjwA5 ASN 22 H 0.02 0.09 0.11 -0.55 8.53 8.20 1pjwA5 ASN 22 HA -0.05 0.04 0.39 -0.75 4.76 4.39 1pjwA5 ASN 22 HB2 -0.04 0.08 0.09 -0.04 2.88 2.97 1pjwA5 ASN 22 HB3 0.04 -0.03 0.10 -0.04 2.79 2.86 1pjwA5 ASN 22 HD21 0.04 0.04 -0.04 -0.04 7.03 7.02 1pjwA5 ASN 22 HD22 0.02 -0.04 -0.05 -0.04 7.74 7.62 1pjwA5 PRO 23 HA -0.17 0.23 0.37 -0.51 4.44 4.37 1pjwA5 PRO 23 HB2 -0.43 -0.00 -0.11 -0.04 2.28 1.70 1pjwA5 PRO 23 HB3 -0.35 0.01 -0.04 -0.04 2.02 1.60 1pjwA5 PRO 23 HG2 -1.15 0.02 0.07 -0.04 2.03 0.94 1pjwA5 PRO 23 HG3 -1.05 0.03 0.03 -0.04 2.03 0.99 1pjwA5 PRO 23 HD2 -0.35 0.07 0.20 -0.04 3.68 3.55 1pjwA5 PRO 23 HD3 -0.29 0.12 0.16 -0.04 3.65 3.60 1pjwA5 ALA 24 H -0.10 0.41 0.31 -0.55 8.40 8.46 1pjwA5 ALA 24 HA -0.06 0.14 0.89 -0.75 4.34 4.55 1pjwA5 ALA 24 HB3 -0.04 0.04 -0.00 -0.04 1.41 1.36 1pjwA5 ASP 25 H -0.02 0.17 0.10 -0.55 8.40 8.09 1pjwA5 ASP 25 HA -0.03 0.30 0.53 -0.75 4.63 4.68 1pjwA5 ASP 25 HB2 0.01 0.01 0.08 -0.04 2.71 2.78 1pjwA5 ASP 25 HB3 0.01 0.04 0.21 -0.04 2.70 2.92 1pjwA5 THR 26 H -0.04 0.59 0.35 -0.55 8.28 8.63 1pjwA5 THR 26 HA -0.04 0.12 0.55 -0.75 4.39 4.27 1pjwA5 THR 26 HB -0.05 -0.03 0.15 -0.04 4.32 4.35 1pjwA5 THR 26 HG23 -0.03 0.01 0.01 -0.04 1.22 1.16 1pjwA5 GLY 27 H -0.06 0.10 -0.78 -0.55 8.43 7.14 1pjwA5 GLY 27 HA2 -0.16 0.09 0.29 -0.51 4.01 3.72 1pjwA5 GLY 27 HA3 -0.33 0.02 0.44 -0.51 4.01 3.62 1pjwA5 HIS 28 H -0.74 0.22 -0.00 -0.55 8.41 7.34 1pjwA5 HIS 28 HA 0.03 0.20 0.91 -0.75 4.63 5.02 1pjwA5 HIS 28 HB2 0.03 0.05 0.10 -0.04 3.26 3.40 1pjwA5 HIS 28 HB3 0.02 0.06 -0.05 -0.04 3.20 3.18 1pjwA5 HIS 28 HD2 0.01 0.03 -0.02 -0.04 6.97 6.94 1pjwA5 HIS 28 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 1pjwA5 GLY 29 H 0.10 0.19 -0.05 -0.55 8.43 8.12 1pjwA5 GLY 29 HA2 0.10 0.07 0.27 -0.51 4.01 3.95 1pjwA5 GLY 29 HA3 0.12 0.24 0.76 -0.51 4.01 4.63 1pjwA5 THR 30 H 0.03 -0.05 -0.35 -0.55 8.28 7.36 1pjwA5 THR 30 HA 0.01 0.20 0.66 -0.75 4.39 4.50 1pjwA5 THR 30 HB -0.02 0.07 -0.09 -0.04 4.32 4.24 1pjwA5 THR 30 HG23 0.01 0.01 -0.26 -0.04 1.22 0.94 1pjwA5 VAL 31 H -0.02 0.45 0.11 -0.55 8.24 8.22 1pjwA5 VAL 31 HA -0.06 0.14 0.63 -0.75 4.13 4.08 1pjwA5 VAL 31 HB -0.08 0.14 0.20 -0.04 2.12 2.33 1pjwA5 VAL 31 HG13 -0.19 -0.02 -0.18 -0.04 0.97 0.53 1pjwA5 VAL 31 HG23 -0.05 0.04 -0.15 -0.04 0.95 0.75 1pjwA5 VAL 32 H -0.07 0.44 0.28 -0.55 8.24 8.34 1pjwA5 VAL 32 HA -0.04 0.39 1.16 -0.75 4.13 4.89 1pjwA5 VAL 32 HB -0.04 -0.00 0.00 -0.04 2.12 2.04 1pjwA5 VAL 32 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 1pjwA5 VAL 32 HG23 -0.04 -0.05 0.18 -0.04 0.95 1.00 1pjwA5 ILE 33 H -0.03 0.41 0.25 -0.55 8.25 8.33 1pjwA5 ILE 33 HA -0.05 0.29 0.80 -0.75 4.18 4.46 1pjwA5 ILE 33 HB -0.09 -0.06 -0.30 -0.04 1.89 1.40 1pjwA5 ILE 33 HG12 -0.06 0.28 -0.08 -0.04 1.49 1.59 1pjwA5 ILE 33 HG13 -0.05 -0.09 -0.11 -0.04 1.21 0.92 1pjwA5 ILE 33 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.71 1pjwA5 ILE 33 HD13 0.02 -0.08 -0.27 -0.04 0.88 0.51 1pjwA5 GLU 34 H -0.03 0.26 0.17 -0.55 8.60 8.45 1pjwA5 GLU 34 HA -0.07 0.38 1.14 -0.75 4.29 4.99 1pjwA5 GLU 34 HB2 -0.04 -0.04 0.00 -0.04 2.09 1.97 1pjwA5 GLU 34 HB3 -0.05 -0.13 0.07 -0.04 1.99 1.84 1pjwA5 GLU 34 HG2 -0.08 -0.00 -0.35 -0.04 2.34 1.87 1pjwA5 GLU 34 HG3 -0.05 -0.06 -0.26 -0.04 2.34 1.93 1pjwA5 LEU 35 H -0.22 0.56 0.10 -0.55 8.37 8.25 1pjwA5 LEU 35 HA -0.23 0.28 0.87 -0.75 4.35 4.52 1pjwA5 LEU 35 HB2 -1.44 0.01 -0.15 -0.04 1.64 0.02 1pjwA5 LEU 35 HB3 -0.49 -0.12 -0.48 -0.04 1.64 0.51 1pjwA5 LEU 35 HG -0.05 0.10 -0.80 -0.04 1.64 0.85 1pjwA5 LEU 35 HD13 -0.03 0.00 -0.41 -0.04 0.93 0.45 1pjwA5 LEU 35 HD23 0.22 0.00 -0.25 -0.04 0.89 0.83 1pjwA5 SER 36 H -0.25 0.60 0.23 -0.55 8.46 8.49 1pjwA5 SER 36 HA -0.15 0.31 0.22 -0.75 4.49 4.12 1pjwA5 SER 36 HB2 -0.15 -0.01 -0.01 -0.04 3.95 3.75 1pjwA5 SER 36 HB3 -0.11 0.00 -0.21 -0.04 3.93 3.57 1pjwA5 TYR 37 H 0.02 0.45 0.25 -0.55 8.29 8.46 1pjwA5 TYR 37 HA 0.04 0.28 0.83 -0.75 4.56 4.95 1pjwA5 TYR 37 HB2 0.32 -0.10 0.10 -0.04 3.06 3.34 1pjwA5 TYR 37 HB3 0.04 0.43 0.46 -0.04 2.98 3.86 1pjwA5 TYR 37 HD2 0.16 0.07 -0.18 -0.04 7.15 7.16 1pjwA5 TYR 37 HE2 0.04 -0.05 -0.03 -0.04 6.85 6.77 1pjwA5 SER 38 H -0.22 0.46 0.11 -0.55 8.46 8.26 1pjwA5 SER 38 HA -0.26 0.15 0.63 -0.75 4.49 4.26 1pjwA5 SER 38 HB2 -0.15 0.06 0.08 -0.04 3.95 3.89 1pjwA5 SER 38 HB3 -0.15 -0.05 0.18 -0.04 3.93 3.86 1pjwA5 GLY 39 H -1.13 0.45 -0.20 -0.55 8.43 7.01 1pjwA5 GLY 39 HA2 -0.25 0.16 0.92 -0.51 4.01 4.33 1pjwA5 GLY 39 HA3 -0.52 0.03 0.22 -0.51 4.01 3.23 1pjwA5 SER 40 H -0.05 0.20 0.05 -0.55 8.46 8.11 1pjwA5 SER 40 HA 0.01 0.15 0.56 -0.75 4.49 4.46 1pjwA5 SER 40 HB2 0.00 0.02 0.19 -0.04 3.95 4.13 1pjwA5 SER 40 HB3 -0.02 0.03 0.06 -0.04 3.93 3.95 1pjwA5 ASP 41 H 0.12 0.13 -0.78 -0.55 8.40 7.32 1pjwA5 ASP 41 HA 0.05 0.17 0.79 -0.75 4.63 4.89 1pjwA5 ASP 41 HB2 0.06 0.03 0.03 -0.04 2.71 2.79 1pjwA5 ASP 41 HB3 0.06 -0.06 -0.09 -0.04 2.70 2.57 1pjwA5 GLY 42 H 0.15 0.08 -0.09 -0.55 8.43 8.03 1pjwA5 GLY 42 HA2 0.09 -0.03 0.29 -0.51 4.01 3.85 1pjwA5 GLY 42 HA3 0.05 0.17 0.72 -0.51 4.01 4.43 1pjwA5 PRO 43 HA -0.14 0.09 0.54 -0.51 4.44 4.42 1pjwA5 PRO 43 HB2 0.10 -0.08 -0.11 -0.04 2.28 2.16 1pjwA5 PRO 43 HB3 -0.11 0.08 0.31 -0.04 2.02 2.26 1pjwA5 PRO 43 HG2 -0.19 0.02 0.04 -0.04 2.03 1.86 1pjwA5 PRO 43 HG3 -0.03 -0.01 0.02 -0.04 2.03 1.97 1pjwA5 PRO 43 HD2 -0.01 0.16 0.26 -0.04 3.68 4.05 1pjwA5 PRO 43 HD3 0.00 0.09 0.20 -0.04 3.65 3.90 1pjwA5 CYS 44 H 0.05 0.11 0.14 -0.55 8.50 8.25 1pjwA5 CYS 44 HA -0.25 0.13 0.50 -0.75 4.58 4.21 1pjwA5 CYS 44 HB2 -0.09 0.03 -0.53 -0.04 2.97 2.34 1pjwA5 CYS 44 HB3 -0.09 0.03 -0.20 -0.04 2.97 2.67 1pjwA5 LYS 45 H -0.26 0.23 0.16 -0.55 8.42 7.99 1pjwA5 LYS 45 HA 0.01 0.08 0.64 -0.75 4.32 4.29 1pjwA5 LYS 45 HB2 -0.13 -0.09 0.09 -0.04 1.87 1.70 1pjwA5 LYS 45 HB3 -0.11 0.12 -0.02 -0.04 1.79 1.74 1pjwA5 LYS 45 HG2 -0.32 0.02 -0.22 -0.04 1.46 0.89 1pjwA5 LYS 45 HG3 -0.24 0.06 -0.13 -0.04 1.46 1.11 1pjwA5 LYS 45 HD2 -0.57 0.06 -0.16 -0.04 1.69 0.97 1pjwA5 LYS 45 HD3 -0.88 -0.08 -0.30 -0.04 1.68 0.38 1pjwA5 LYS 45 HE2 -2.82 -0.03 -0.24 -0.04 2.99 -0.14 1pjwA5 LYS 45 HE3 -0.66 0.02 -0.26 -0.04 2.99 2.04 1pjwA5 ILE 46 H -0.04 0.64 0.23 -0.55 8.25 8.53 1pjwA5 ILE 46 HA -0.20 0.06 0.42 -0.75 4.18 3.71 1pjwA5 ILE 46 HB -0.26 -0.06 0.10 -0.04 1.89 1.63 1pjwA5 ILE 46 HG12 -0.22 0.07 -0.09 -0.04 1.49 1.21 1pjwA5 ILE 46 HG13 -0.08 -0.04 -0.31 -0.04 1.21 0.73 1pjwA5 ILE 46 HG23 -0.95 0.00 -0.16 -0.04 0.93 -0.22 1pjwA5 ILE 46 HD13 -0.23 -0.00 -0.10 -0.04 0.88 0.50 1pjwA5 PRO 47 HA -0.06 0.06 0.44 -0.51 4.44 4.37 1pjwA5 PRO 47 HB2 -0.04 0.25 0.32 -0.04 2.28 2.78 1pjwA5 PRO 47 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.02 1pjwA5 PRO 47 HG2 -0.05 0.06 -0.45 -0.04 2.03 1.55 1pjwA5 PRO 47 HG3 -0.04 -0.11 -0.01 -0.04 2.03 1.83 1pjwA5 PRO 47 HD2 -0.12 0.12 -0.00 -0.04 3.68 3.63 1pjwA5 PRO 47 HD3 -0.08 0.41 0.17 -0.04 3.65 4.11 1pjwA5 ILE 48 H -0.07 0.38 0.29 -0.55 8.25 8.29 1pjwA5 ILE 48 HA -0.04 0.32 1.13 -0.75 4.18 4.84 1pjwA5 ILE 48 HB -0.09 0.01 -0.01 -0.04 1.89 1.77 1pjwA5 ILE 48 HG12 -0.12 -0.07 -0.11 -0.04 1.49 1.15 1pjwA5 ILE 48 HG13 -0.21 -0.07 -0.81 -0.04 1.21 0.09 1pjwA5 ILE 48 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.63 1pjwA5 ILE 48 HD13 -0.43 -0.01 -0.17 -0.04 0.88 0.24 1pjwA5 VAL 49 H 0.00 0.49 0.33 -0.55 8.24 8.51 1pjwA5 VAL 49 HA 0.00 0.19 0.93 -0.75 4.13 4.50 1pjwA5 VAL 49 HB 0.03 0.03 0.03 -0.04 2.12 2.17 1pjwA5 VAL 49 HG13 0.01 0.01 -0.25 -0.04 0.97 0.70 1pjwA5 VAL 49 HG23 0.04 0.00 0.10 -0.04 0.95 1.06 1pjwA5 SER 50 H 0.02 0.24 0.07 -0.55 8.46 8.24 1pjwA5 SER 50 HA 0.04 0.18 0.92 -0.75 4.49 4.88 1pjwA5 SER 50 HB2 0.01 0.10 -0.15 -0.04 3.95 3.87 1pjwA5 SER 50 HB3 0.01 -0.08 -0.11 -0.04 3.93 3.71 1pjwA5 VAL 51 H 0.09 0.63 0.22 -0.55 8.24 8.64 1pjwA5 VAL 51 HA 0.04 -0.22 1.14 -0.75 4.13 4.34 1pjwA5 VAL 51 HB 0.05 0.25 0.32 -0.04 2.12 2.71 1pjwA5 VAL 51 HG13 0.04 0.03 -0.17 -0.04 0.97 0.83 1pjwA5 VAL 51 HG23 0.13 -0.02 0.07 -0.04 0.95 1.09 1pjwA5 ALA 52 H 0.04 0.12 0.21 -0.55 8.40 8.22 1pjwA5 ALA 52 HA 0.09 0.17 0.52 -0.75 4.34 4.37 1pjwA5 ALA 52 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1pjwA5 SER 53 H 0.10 0.71 -0.03 -0.55 8.46 8.69 1pjwA5 SER 53 HA 0.15 -0.03 0.24 -0.75 4.49 4.09 1pjwA5 SER 53 HB2 0.21 -0.08 -0.39 -0.04 3.95 3.65 1pjwA5 SER 53 HB3 0.09 0.04 0.02 -0.04 3.93 4.03 1pjwA5 LEU 54 H -1.00 0.11 0.15 -0.55 8.37 7.08 1pjwA5 LEU 54 HA -0.40 -0.02 0.27 -0.75 4.35 3.45 1pjwA5 LEU 54 HB2 -0.22 -0.05 -0.71 -0.04 1.64 0.62 1pjwA5 LEU 54 HB3 -0.12 0.06 0.32 -0.04 1.64 1.86 1pjwA5 LEU 54 HG -0.22 -0.04 0.00 -0.04 1.64 1.34 1pjwA5 LEU 54 HD13 -0.08 0.00 -0.00 -0.04 0.93 0.81 1pjwA5 LEU 54 HD23 -0.09 -0.01 0.09 -0.04 0.89 0.83 1pjwA5 ASN 55 H -0.09 0.26 -0.15 -0.55 8.53 8.00 1pjwA5 ASN 55 HA -0.03 0.13 0.83 -0.75 4.76 4.94 1pjwA5 ASN 55 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 1pjwA5 ASN 55 HB3 -0.00 0.00 0.06 -0.04 2.79 2.81 1pjwA5 ASN 55 HD21 -0.02 -0.04 -0.08 -0.04 7.03 6.85 1pjwA5 ASN 55 HD22 -0.02 0.02 -0.20 -0.04 7.74 7.50 1pjwA5 ASP 56 H -0.00 0.20 -0.04 -0.55 8.40 8.01 1pjwA5 ASP 56 HA 0.05 0.23 0.75 -0.75 4.63 4.91 1pjwA5 ASP 56 HB2 0.05 -0.07 -0.04 -0.04 2.71 2.61 1pjwA5 ASP 56 HB3 0.03 0.03 -0.03 -0.04 2.70 2.70 1pjwA5 MET 57 H 0.01 0.00 -0.13 -0.55 8.47 7.80 1pjwA5 MET 57 HA 0.01 0.20 0.76 -0.75 4.52 4.74 1pjwA5 MET 57 HB2 0.00 -0.07 0.01 -0.04 2.15 2.05 1pjwA5 MET 57 HB3 0.00 0.03 -0.02 -0.04 2.03 2.00 1pjwA5 MET 57 HG2 0.00 -0.00 -0.00 -0.04 2.63 2.59 1pjwA5 MET 57 HG3 0.01 0.05 0.13 -0.04 2.56 2.70 1pjwA5 MET 57 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1pjwA5 THR 58 H 0.01 0.01 -0.14 -0.55 8.28 7.61 1pjwA5 THR 58 HA 0.01 0.24 0.82 -0.75 4.39 4.70 1pjwA5 THR 58 HB 0.00 0.13 -0.02 -0.04 4.32 4.39 1pjwA5 THR 58 HG23 0.00 -0.01 -0.31 -0.04 1.22 0.85 1pjwA5 PRO 59 HA 0.01 0.03 0.48 -0.51 4.44 4.45 1pjwA5 PRO 59 HB2 0.00 0.10 -0.01 -0.04 2.28 2.34 1pjwA5 PRO 59 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 1pjwA5 PRO 59 HG2 0.00 0.05 0.12 -0.04 2.03 2.16 1pjwA5 PRO 59 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1pjwA5 PRO 59 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 1pjwA5 PRO 59 HD3 0.01 0.16 0.15 -0.04 3.65 3.92 1pjwA5 VAL 60 H 0.01 0.18 0.34 -0.55 8.24 8.23 1pjwA5 VAL 60 HA -0.01 0.19 0.90 -0.75 4.13 4.46 1pjwA5 VAL 60 HB 0.01 -0.28 0.35 -0.04 2.12 2.16 1pjwA5 VAL 60 HG13 -0.02 0.01 0.03 -0.04 0.97 0.94 1pjwA5 VAL 60 HG23 0.01 0.09 -0.18 -0.04 0.95 0.82 1pjwA5 GLY 61 H 0.02 0.07 0.44 -0.55 8.43 8.41 1pjwA5 GLY 61 HA2 -0.01 0.01 0.45 -0.51 4.01 3.95 1pjwA5 GLY 61 HA3 0.01 -0.11 0.14 -0.51 4.01 3.55 1pjwA5 ARG 62 H -0.01 0.13 -0.05 -0.55 8.46 7.97 1pjwA5 ARG 62 HA -0.00 0.15 0.79 -0.75 4.34 4.52 1pjwA5 ARG 62 HB2 -0.01 -0.02 -0.06 -0.04 1.90 1.77 1pjwA5 ARG 62 HB3 -0.00 0.01 0.05 -0.04 1.80 1.82 1pjwA5 ARG 62 HG2 -0.01 0.26 -0.75 -0.04 1.67 1.13 1pjwA5 ARG 62 HG3 -0.02 0.10 -0.29 -0.04 1.67 1.43 1pjwA5 ARG 62 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1pjwA5 ARG 62 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.08 1pjwA5 LEU 63 H -0.00 0.16 0.16 -0.55 8.37 8.15 1pjwA5 LEU 63 HA -0.00 0.15 0.94 -0.75 4.35 4.69 1pjwA5 LEU 63 HB2 0.00 -0.00 0.14 -0.04 1.64 1.74 1pjwA5 LEU 63 HB3 0.00 0.11 0.12 -0.04 1.64 1.83 1pjwA5 LEU 63 HG -0.00 -0.11 -0.10 -0.04 1.64 1.38 1pjwA5 LEU 63 HD13 -0.00 0.01 0.08 -0.04 0.93 0.97 1pjwA5 LEU 63 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 1pjwA5 VAL 64 H -0.00 0.36 -0.35 -0.55 8.24 7.69 1pjwA5 VAL 64 HA 0.01 0.16 0.58 -0.75 4.13 4.12 1pjwA5 VAL 64 HB -0.00 -0.12 -0.12 -0.04 2.12 1.84 1pjwA5 VAL 64 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.81 1pjwA5 VAL 64 HG23 0.01 -0.05 -0.15 -0.04 0.95 0.72 1pjwA5 THR 65 H 0.00 0.03 0.03 -0.55 8.28 7.80 1pjwA5 THR 65 HA 0.00 0.12 0.65 -0.75 4.39 4.41 1pjwA5 THR 65 HB -0.00 -0.06 0.03 -0.04 4.32 4.25 1pjwA5 THR 65 HG23 0.00 -0.02 0.06 -0.04 1.22 1.22 1pjwA5 VAL 66 H 0.01 0.02 0.12 -0.55 8.24 7.83 1pjwA5 VAL 66 HA 0.02 0.01 0.30 -0.75 4.13 3.71 1pjwA5 VAL 66 HB 0.02 0.04 0.08 -0.04 2.12 2.21 1pjwA5 VAL 66 HG13 0.05 -0.00 0.08 -0.04 0.97 1.06 1pjwA5 VAL 66 HG23 0.01 0.00 0.10 -0.04 0.95 1.02 1pjwA5 ASN 67 H 0.04 0.00 0.13 -0.55 8.53 8.15 1pjwA5 ASN 67 HA 0.02 0.09 0.35 -0.75 4.76 4.47 1pjwA5 ASN 67 HB2 0.02 0.06 0.07 -0.04 2.88 2.99 1pjwA5 ASN 67 HB3 0.03 -0.04 0.13 -0.04 2.79 2.88 1pjwA5 ASN 67 HD21 0.00 0.06 -0.15 -0.04 7.03 6.90 1pjwA5 ASN 67 HD22 0.08 -0.08 -0.23 -0.04 7.74 7.48 1pjwA5 PRO 68 HA 0.01 0.09 0.49 -0.51 4.44 4.52 1pjwA5 PRO 68 HB2 -0.08 0.06 0.31 -0.04 2.28 2.52 1pjwA5 PRO 68 HB3 -0.04 0.00 0.17 -0.04 2.02 2.11 1pjwA5 PRO 68 HG2 -0.03 0.00 0.18 -0.04 2.03 2.14 1pjwA5 PRO 68 HG3 -0.03 0.07 0.20 -0.04 2.03 2.23 1pjwA5 PRO 68 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 1pjwA5 PRO 68 HD3 -0.00 0.15 0.22 -0.04 3.65 3.98 1pjwA5 PHE 69 H 0.07 0.44 0.21 -0.55 8.34 8.51 1pjwA5 PHE 69 HA -0.12 0.15 0.78 -0.75 4.62 4.68 1pjwA5 PHE 69 HB2 -0.06 0.05 -0.32 -0.04 3.15 2.77 1pjwA5 PHE 69 HB3 -0.04 0.08 -0.11 -0.04 3.06 2.94 1pjwA5 PHE 69 HD2 -0.09 0.16 -0.28 -0.04 7.28 7.03 1pjwA5 PHE 69 HE2 -0.13 0.00 -0.29 -0.04 7.38 6.92 1pjwA5 PHE 69 HZ -0.29 0.05 -0.16 -0.04 7.32 6.88 1pjwA5 VAL 70 H 0.04 0.42 0.13 -0.55 8.24 8.28 1pjwA5 VAL 70 HA -0.26 0.16 0.63 -0.75 4.13 3.91 1pjwA5 VAL 70 HB -0.25 -0.03 0.35 -0.04 2.12 2.16 1pjwA5 VAL 70 HG13 -0.08 0.01 0.16 -0.04 0.97 1.01 1pjwA5 VAL 70 HG23 -0.01 0.05 0.05 -0.04 0.95 1.00 1pjwA5 ALA 71 H -1.27 0.48 -0.32 -0.55 8.40 6.74 1pjwA5 ALA 71 HA -0.61 0.05 0.36 -0.75 4.34 3.38 1pjwA5 ALA 71 HB3 -0.88 0.02 0.10 -0.04 1.41 0.61 1pjwA5 THR 72 H -0.22 0.81 0.24 -0.55 8.28 8.56 1pjwA5 THR 72 HA -0.09 0.19 0.80 -0.75 4.39 4.53 1pjwA5 THR 72 HB -0.14 0.08 -0.36 -0.04 4.32 3.86 1pjwA5 THR 72 HG23 -0.08 -0.01 -0.14 -0.04 1.22 0.96 1pjwA5 SER 73 H -0.03 0.22 0.14 -0.55 8.46 8.24 1pjwA5 SER 73 HA 0.00 0.15 0.53 -0.75 4.49 4.42 1pjwA5 SER 73 HB2 0.00 0.02 0.13 -0.04 3.95 4.05 1pjwA5 SER 73 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 1pjwA5 SER 74 H -0.03 0.01 -0.50 -0.55 8.46 7.40 1pjwA5 SER 74 HA 0.01 0.25 0.81 -0.75 4.49 4.80 1pjwA5 SER 74 HB2 -0.02 -0.06 -0.01 -0.04 3.95 3.82 1pjwA5 SER 74 HB3 -0.01 0.03 0.07 -0.04 3.93 3.97 1pjwA5 ALA 75 H 0.00 0.35 -0.28 -0.55 8.40 7.93 1pjwA5 ALA 75 HA 0.01 0.03 0.43 -0.75 4.34 4.06 1pjwA5 ALA 75 HB3 -0.07 0.03 0.18 -0.04 1.41 1.51 1pjwA5 ASN 76 H 0.07 -0.02 -0.82 -0.55 8.53 7.21 1pjwA5 ASN 76 HA 0.12 0.48 0.68 -0.75 4.76 5.29 1pjwA5 ASN 76 HB2 0.03 -0.03 0.01 -0.04 2.88 2.85 1pjwA5 ASN 76 HB3 0.00 -0.02 0.16 -0.04 2.79 2.89 1pjwA5 ASN 76 HD21 0.04 0.04 0.00 -0.04 7.03 7.08 1pjwA5 ASN 76 HD22 0.07 -0.01 -0.00 -0.04 7.74 7.76 1pjwA5 SER 77 H 0.04 0.18 -0.77 -0.55 8.46 7.36 1pjwA5 SER 77 HA -0.03 0.19 0.81 -0.75 4.49 4.71 1pjwA5 SER 77 HB2 -0.02 0.04 -0.10 -0.04 3.95 3.82 1pjwA5 SER 77 HB3 -0.02 -0.03 0.05 -0.04 3.93 3.89 1pjwA5 LYS 78 H -0.05 0.13 0.05 -0.55 8.42 7.99 1pjwA5 LYS 78 HA -0.13 -0.01 -0.01 -0.75 4.32 3.42 1pjwA5 LYS 78 HB2 -0.07 0.02 -0.02 -0.04 1.87 1.75 1pjwA5 LYS 78 HB3 -0.07 -0.00 0.07 -0.04 1.79 1.75 1pjwA5 LYS 78 HG2 -0.05 -0.08 0.10 -0.04 1.46 1.39 1pjwA5 LYS 78 HG3 -0.05 0.03 0.11 -0.04 1.46 1.51 1pjwA5 LYS 78 HD2 -0.04 0.02 0.01 -0.04 1.69 1.64 1pjwA5 LYS 78 HD3 -0.04 -0.01 0.04 -0.04 1.68 1.63 1pjwA5 LYS 78 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 1pjwA5 LYS 78 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 1pjwA5 VAL 79 H -0.15 0.56 0.45 -0.55 8.24 8.55 1pjwA5 VAL 79 HA -0.05 0.03 0.43 -0.75 4.13 3.79 1pjwA5 VAL 79 HB 0.00 -0.08 0.18 -0.04 2.12 2.18 1pjwA5 VAL 79 HG13 0.00 -0.02 0.20 -0.04 0.97 1.12 1pjwA5 VAL 79 HG23 -0.16 -0.09 0.07 -0.04 0.95 0.73 1pjwA5 LEU 80 H -0.02 0.16 0.20 -0.55 8.37 8.16 1pjwA5 LEU 80 HA -0.03 0.31 1.06 -0.75 4.35 4.94 1pjwA5 LEU 80 HB2 -0.03 -0.01 -0.17 -0.04 1.64 1.39 1pjwA5 LEU 80 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.54 1pjwA5 LEU 80 HG -0.03 0.08 -0.23 -0.04 1.64 1.42 1pjwA5 LEU 80 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 1pjwA5 LEU 80 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 1pjwA5 VAL 81 H 0.01 0.57 0.36 -0.55 8.24 8.63 1pjwA5 VAL 81 HA 0.02 0.19 0.89 -0.75 4.13 4.48 1pjwA5 VAL 81 HB 0.14 0.00 -0.17 -0.04 2.12 2.05 1pjwA5 VAL 81 HG13 0.07 0.03 -0.08 -0.04 0.97 0.95 1pjwA5 VAL 81 HG23 0.03 0.03 0.05 -0.04 0.95 1.02 1pjwA5 GLU 82 H 0.01 0.23 0.23 -0.55 8.60 8.52 1pjwA5 GLU 82 HA -0.02 0.52 1.10 -0.75 4.29 5.13 1pjwA5 GLU 82 HB2 -0.00 -0.19 0.12 -0.04 2.09 1.98 1pjwA5 GLU 82 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 1pjwA5 GLU 82 HG2 -0.02 0.32 -0.55 -0.04 2.34 2.06 1pjwA5 GLU 82 HG3 -0.01 -0.03 -0.28 -0.04 2.34 1.99 1pjwA5 MET 83 H -0.03 0.57 0.36 -0.55 8.47 8.83 1pjwA5 MET 83 HA -0.01 -0.04 0.99 -0.75 4.52 4.71 1pjwA5 MET 83 HB2 -0.02 0.10 -0.04 -0.04 2.15 2.15 1pjwA5 MET 83 HB3 -0.01 0.01 -0.26 -0.04 2.03 1.73 1pjwA5 MET 83 HG2 -0.06 -0.02 0.17 -0.04 2.63 2.68 1pjwA5 MET 83 HG3 -0.06 0.00 -0.11 -0.04 2.56 2.35 1pjwA5 MET 83 HE3 -0.02 0.01 -0.19 -0.04 2.10 1.85 1pjwA5 GLU 84 H -0.01 0.33 0.05 -0.55 8.60 8.43 1pjwA5 GLU 84 HA -0.00 0.22 0.99 -0.75 4.29 4.75 1pjwA5 GLU 84 HB2 0.01 -0.05 0.23 -0.04 2.09 2.25 1pjwA5 GLU 84 HB3 0.02 0.03 0.11 -0.04 1.99 2.11 1pjwA5 GLU 84 HG2 0.01 -0.07 -0.14 -0.04 2.34 2.09 1pjwA5 GLU 84 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.34 1pjwA5 PRO 85 HA -0.03 0.04 0.43 -0.51 4.44 4.37 1pjwA5 PRO 85 HB2 0.02 0.17 -0.11 -0.04 2.28 2.32 1pjwA5 PRO 85 HB3 -0.00 -0.09 -0.02 -0.04 2.02 1.86 1pjwA5 PRO 85 HG2 -0.02 0.02 -0.13 -0.04 2.03 1.86 1pjwA5 PRO 85 HG3 -0.07 -0.02 -0.08 -0.04 2.03 1.82 1pjwA5 PRO 85 HD2 -0.03 0.11 0.18 -0.04 3.68 3.89 1pjwA5 PRO 85 HD3 -0.04 0.02 -0.59 -0.04 3.65 3.01 1pjwA5 PRO 86 HA -0.56 0.07 0.41 -0.51 4.44 3.85 1pjwA5 PRO 86 HB2 -0.32 0.06 -0.13 -0.04 2.28 1.84 1pjwA5 PRO 86 HB3 -0.29 0.06 0.04 -0.04 2.02 1.78 1pjwA5 PRO 86 HG2 -0.05 0.04 -0.05 -0.04 2.03 1.93 1pjwA5 PRO 86 HG3 -0.07 0.01 -0.03 -0.04 2.03 1.90 1pjwA5 PRO 86 HD2 -0.01 0.03 0.02 -0.04 3.68 3.67 1pjwA5 PRO 86 HD3 -0.06 0.26 -0.09 -0.04 3.65 3.72 1pjwA5 PHE 87 H -1.54 0.10 0.11 -0.55 8.34 6.46 1pjwA5 PHE 87 HA 0.10 0.01 0.33 -0.75 4.62 4.30 1pjwA5 PHE 87 HB2 0.04 -0.00 0.07 -0.04 3.15 3.22 1pjwA5 PHE 87 HB3 0.06 -0.00 0.11 -0.04 3.06 3.18 1pjwA5 PHE 87 HD2 0.03 0.02 0.10 -0.04 7.28 7.39 1pjwA5 PHE 87 HE2 0.02 0.02 0.02 -0.04 7.38 7.40 1pjwA5 PHE 87 HZ 0.02 0.01 0.02 -0.04 7.32 7.33 1pjwA5 GLY 88 H 0.23 0.24 0.29 -0.55 8.43 8.64 1pjwA5 GLY 88 HA2 0.02 -0.06 0.30 -0.51 4.01 3.76 1pjwA5 GLY 88 HA3 0.06 0.12 0.58 -0.51 4.01 4.25 1pjwA5 ASP 89 H -0.17 0.06 0.19 -0.55 8.40 7.94 1pjwA5 ASP 89 HA -0.46 0.32 0.66 -0.75 4.63 4.39 1pjwA5 ASP 89 HB2 -0.00 0.02 0.05 -0.04 2.71 2.74 1pjwA5 ASP 89 HB3 -1.07 -0.10 0.25 -0.04 2.70 1.73 1pjwA5 SER 90 H 0.34 0.38 0.33 -0.55 8.46 8.96 1pjwA5 SER 90 HA 0.20 -0.17 0.86 -0.75 4.49 4.63 1pjwA5 SER 90 HB2 0.16 0.01 -0.21 -0.04 3.95 3.87 1pjwA5 SER 90 HB3 0.34 0.13 -0.27 -0.04 3.93 4.09 1pjwA5 TYR 91 H 0.30 0.65 -0.23 -0.55 8.29 8.46 1pjwA5 TYR 91 HA 0.15 0.19 0.93 -0.75 4.56 5.08 1pjwA5 TYR 91 HB2 0.08 0.16 0.14 -0.04 3.06 3.40 1pjwA5 TYR 91 HB3 0.08 0.01 0.00 -0.04 2.98 3.03 1pjwA5 TYR 91 HD2 0.12 -0.01 -0.19 -0.04 7.15 7.02 1pjwA5 TYR 91 HE2 0.11 0.02 -0.09 -0.04 6.85 6.85 1pjwA5 ILE 92 H 0.03 0.33 0.29 -0.55 8.25 8.35 1pjwA5 ILE 92 HA 0.07 0.35 1.10 -0.75 4.18 4.95 1pjwA5 ILE 92 HB 0.05 -0.02 -0.07 -0.04 1.89 1.81 1pjwA5 ILE 92 HG12 0.02 -0.01 -0.22 -0.04 1.49 1.24 1pjwA5 ILE 92 HG13 0.02 0.09 -0.04 -0.04 1.21 1.23 1pjwA5 ILE 92 HG23 0.02 -0.01 0.08 -0.04 0.93 0.98 1pjwA5 ILE 92 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.69 1pjwA5 VAL 93 H 0.04 0.42 0.28 -0.55 8.24 8.43 1pjwA5 VAL 93 HA 0.03 0.26 0.97 -0.75 4.13 4.64 1pjwA5 VAL 93 HB 0.04 -0.01 0.14 -0.04 2.12 2.25 1pjwA5 VAL 93 HG13 0.04 0.00 -0.26 -0.04 0.97 0.71 1pjwA5 VAL 93 HG23 0.08 -0.03 -0.30 -0.04 0.95 0.66 1pjwA5 VAL 94 H 0.02 0.59 0.17 -0.55 8.24 8.46 1pjwA5 VAL 94 HA -0.04 0.22 0.93 -0.75 4.13 4.49 1pjwA5 VAL 94 HB 0.06 -0.00 0.24 -0.04 2.12 2.37 1pjwA5 VAL 94 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.74 1pjwA5 VAL 94 HG23 0.05 0.01 -0.20 -0.04 0.95 0.77 1pjwA5 GLY 95 H -0.02 0.67 0.25 -0.55 8.43 8.78 1pjwA5 GLY 95 HA2 0.01 0.07 0.76 -0.51 4.01 4.34 1pjwA5 GLY 95 HA3 0.01 -0.00 0.25 -0.51 4.01 3.76 1pjwA5 MET 96 H 0.01 0.08 0.16 -0.55 8.47 8.17 1pjwA5 MET 96 HA -0.02 0.27 0.93 -0.75 4.52 4.95 1pjwA5 MET 96 HB2 -0.00 -0.13 -0.13 -0.04 2.15 1.85 1pjwA5 MET 96 HB3 0.01 -0.08 0.13 -0.04 2.03 2.05 1pjwA5 MET 96 HG2 -0.01 0.09 0.04 -0.04 2.63 2.70 1pjwA5 MET 96 HG3 -0.02 0.02 0.03 -0.04 2.56 2.55 1pjwA5 MET 96 HE3 0.03 -0.05 -0.01 -0.04 2.10 2.03 1pjwA5 GLY 97 H 0.01 -0.04 0.07 -0.55 8.43 7.92 1pjwA5 GLY 97 HA2 0.00 0.30 0.89 -0.51 4.01 4.69 1pjwA5 GLY 97 HA3 0.01 -0.10 0.40 -0.51 4.01 3.82 1pjwA5 ASP 98 H 0.01 0.07 0.16 -0.55 8.40 8.09 1pjwA5 ASP 98 HA 0.01 0.19 0.59 -0.75 4.63 4.67 1pjwA5 ASP 98 HB2 0.01 -0.06 0.16 -0.04 2.71 2.78 1pjwA5 ASP 98 HB3 0.01 0.04 0.03 -0.04 2.70 2.73 1pjwA5 LYS 99 H 0.02 -0.06 0.06 -0.55 8.42 7.88 1pjwA5 LYS 99 HA 0.02 0.11 0.57 -0.75 4.32 4.27 1pjwA5 LYS 99 HB2 0.02 -0.09 0.23 -0.04 1.87 1.98 1pjwA5 LYS 99 HB3 0.02 0.10 0.06 -0.04 1.79 1.93 1pjwA5 LYS 99 HG2 0.02 -0.11 0.03 -0.04 1.46 1.35 1pjwA5 LYS 99 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 1pjwA5 LYS 99 HD2 0.02 0.06 0.03 -0.04 1.69 1.76 1pjwA5 LYS 99 HD3 0.02 -0.00 0.00 -0.04 1.68 1.65 1pjwA5 LYS 99 HE2 0.02 -0.00 0.03 -0.04 2.99 2.99 1pjwA5 LYS 99 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 1pjwA5 GLN 100 H 0.03 0.25 0.23 -0.55 8.47 8.44 1pjwA5 GLN 100 HA 0.03 0.21 0.80 -0.75 4.36 4.65 1pjwA5 GLN 100 HB2 0.03 -0.04 -0.29 -0.04 2.15 1.81 1pjwA5 GLN 100 HB3 0.02 0.04 -0.36 -0.04 2.02 1.67 1pjwA5 GLN 100 HG2 0.03 0.04 -0.14 -0.04 2.40 2.29 1pjwA5 GLN 100 HG3 0.03 0.14 -0.00 -0.04 2.39 2.52 1pjwA5 GLN 100 HE21 0.05 -0.08 -0.13 -0.04 6.97 6.77 1pjwA5 GLN 100 HE22 0.05 0.03 -0.22 -0.04 7.69 7.50 1pjwA5 ILE 101 H 0.04 0.49 0.05 -0.55 8.25 8.28 1pjwA5 ILE 101 HA 0.08 0.16 0.93 -0.75 4.18 4.60 1pjwA5 ILE 101 HB 0.06 0.02 0.27 -0.04 1.89 2.19 1pjwA5 ILE 101 HG12 0.08 0.02 0.01 -0.04 1.49 1.56 1pjwA5 ILE 101 HG13 0.08 0.04 -0.15 -0.04 1.21 1.13 1pjwA5 ILE 101 HG23 0.08 0.00 -0.06 -0.04 0.93 0.91 1pjwA5 ILE 101 HD13 0.05 -0.05 -0.07 -0.04 0.88 0.78 1pjwA5 ASN 102 H 0.09 0.20 0.10 -0.55 8.53 8.37 1pjwA5 ASN 102 HA 0.03 0.23 0.90 -0.75 4.76 5.17 1pjwA5 ASN 102 HB2 -0.00 0.02 -0.06 -0.04 2.88 2.80 1pjwA5 ASN 102 HB3 0.05 -0.02 -0.04 -0.04 2.79 2.74 1pjwA5 ASN 102 HD21 0.06 -0.01 0.06 -0.04 7.03 7.10 1pjwA5 ASN 102 HD22 0.02 0.02 -0.06 -0.04 7.74 7.68 1pjwA5 HIS 103 H 0.02 0.78 0.43 -0.55 8.41 9.10 1pjwA5 HIS 103 HA -0.15 0.18 0.89 -0.75 4.63 4.79 1pjwA5 HIS 103 HB2 -0.13 0.10 0.14 -0.04 3.26 3.34 1pjwA5 HIS 103 HB3 -0.23 -0.05 0.00 -0.04 3.20 2.88 1pjwA5 HIS 103 HD2 -0.72 -0.01 -0.04 -0.04 6.97 6.15 1pjwA5 HIS 103 HE1 0.11 0.00 -0.05 -0.04 7.75 7.76 1pjwA5 HIS 104 H -0.80 0.19 0.08 -0.55 8.41 7.33 1pjwA5 HIS 104 HA -0.32 0.18 0.91 -0.75 4.63 4.65 1pjwA5 HIS 104 HB2 0.22 0.00 0.02 -0.04 3.26 3.47 1pjwA5 HIS 104 HB3 -0.38 0.03 -0.09 -0.04 3.20 2.72 1pjwA5 HIS 104 HD2 -0.23 0.06 0.03 -0.04 6.97 6.78 1pjwA5 HIS 104 HE1 -0.08 0.02 0.04 -0.04 7.75 7.69 1pjwA5 TRP 105 H 0.27 0.50 0.13 -0.55 7.97 8.33 1pjwA5 TRP 105 HA -0.07 0.03 0.41 -0.75 4.62 4.23 1pjwA5 TRP 105 HB2 -0.02 0.00 0.15 -0.04 3.23 3.33 1pjwA5 TRP 105 HB3 0.05 0.08 0.41 -0.04 3.23 3.73 1pjwA5 TRP 105 HD1 0.01 0.05 0.14 -0.04 7.22 7.37 1pjwA5 TRP 105 HE1 -0.00 0.05 -0.03 -0.04 10.20 10.17 1pjwA5 TRP 105 HE3 -0.05 -0.01 0.01 -0.04 7.59 7.49 1pjwA5 TRP 105 HZ2 0.00 -0.01 -0.07 -0.04 7.44 7.32 1pjwA5 TRP 105 HZ3 -0.02 0.01 -0.03 -0.04 7.13 7.04 1pjwA5 TRP 105 HH2 -0.00 0.01 -0.04 -0.04 7.19 7.12 1pjwA5 HIS 106 H -0.08 0.32 0.40 -0.55 8.41 8.51 1pjwA5 HIS 106 HA -0.53 0.07 0.89 -0.75 4.63 4.30 1pjwA5 HIS 106 HB2 0.07 0.10 -0.20 -0.04 3.26 3.19 1pjwA5 HIS 106 HB3 -0.04 -0.01 -0.05 -0.04 3.20 3.05 1pjwA5 HIS 106 HD2 0.04 -0.05 -0.12 -0.04 6.97 6.80 1pjwA5 HIS 106 HE1 -0.06 0.14 0.18 -0.04 7.75 7.96 1pjwA5 LYS 107 H -0.59 0.14 0.14 -0.55 8.42 7.56 1pjwA5 LYS 107 HA -0.22 0.21 0.81 -0.75 4.32 4.36 1pjwA5 LYS 107 HB2 -0.41 -0.03 0.08 -0.04 1.87 1.46 1pjwA5 LYS 107 HB3 -0.16 0.02 0.04 -0.04 1.79 1.65 1pjwA5 LYS 107 HG2 -0.18 0.05 0.04 -0.04 1.46 1.33 1pjwA5 LYS 107 HG3 -0.76 -0.01 -0.13 -0.04 1.46 0.52 1pjwA5 LYS 107 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 1pjwA5 LYS 107 HD3 0.10 0.01 -0.00 -0.04 1.68 1.75 1pjwA5 LYS 107 HE2 0.24 0.02 -0.03 -0.04 2.99 3.17 1pjwA5 LYS 107 HE3 -0.12 -0.02 -0.05 -0.04 2.99 2.76 1pjwA5 ALA 108 H 0.07 0.03 -0.04 -0.55 8.40 7.92 1pjwA5 ALA 108 HA 0.01 0.15 0.70 -0.75 4.34 4.45 1pjwA5 ALA 108 HB3 -0.01 -0.01 -0.04 -0.04 1.41 1.31 1pjwA5 GLY 109 H 0.01 0.27 0.10 -0.55 8.43 8.27 1pjwA5 GLY 109 HA2 -0.07 0.14 0.76 -0.51 4.01 4.34 1pjwA5 GLY 109 HA3 -0.14 0.02 0.25 -0.51 4.01 3.63 1pjwA5 SER 110 H -0.06 0.28 0.18 -0.55 8.46 8.31 1pjwA5 SER 110 HA -0.04 0.09 0.51 -0.75 4.49 4.30 1pjwA5 SER 110 HB2 -0.02 0.04 0.10 -0.04 3.95 4.03 1pjwA5 SER 110 HB3 -0.02 -0.07 -0.43 -0.04 3.93 3.37 1pjwA5 THR 111 H -0.02 0.12 0.06 -0.55 8.28 7.88 1pjwA5 THR 111 HA -0.03 0.24 0.66 -0.75 4.39 4.50 1pjwA5 THR 111 HB -0.02 0.02 0.05 -0.04 4.32 4.33 1pjwA5 THR 111 HG23 -0.04 0.02 -0.07 -0.04 1.22 1.10