============================================================================= 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 5.734 19.786 10.057 -99.200 -91.000 PHE 17 1.000 -1.413 8.184 -0.941 -99.200 -91.000 PHE 19 1.000 -6.619 5.649 -4.689 -99.200 -91.000 HIS 28 0.900 6.580 -14.448 2.097 -99.200 -91.000 TYR 37 0.840 0.943 14.785 -0.829 -99.200 -91.000 PHE 69 1.000 6.432 8.584 7.877 -99.200 -91.000 PHE 87 1.000 -3.509 -15.131 4.681 -99.200 -91.000 TYR 91 0.840 -14.313 -2.962 -0.233 -99.200 -91.000 HIS 103 0.900 -9.879 3.195 -5.046 -99.200 -91.000 HIS 104 0.900 -15.042 -0.965 -3.317 -99.200 -91.000 TRP 105 1.040 -6.173 -6.333 -3.145 -99.200 -91.000 TRP6 105 1.020 -5.533 -6.729 -5.421 -99.200 -91.000 HIS 106 0.900 -13.415 -7.646 -4.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjwA9 ASP 1 HA 0.01 -0.03 0.13 -0.75 4.63 3.99 1pjwA9 ASP 1 HB2 0.01 -0.01 0.11 -0.04 2.71 2.78 1pjwA9 ASP 1 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 1pjwA9 LYS 2 H 0.01 0.20 0.12 -0.55 8.42 8.20 1pjwA9 LYS 2 HA 0.01 0.16 0.90 -0.75 4.32 4.65 1pjwA9 LYS 2 HB2 0.01 0.03 -0.14 -0.04 1.87 1.73 1pjwA9 LYS 2 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.72 1pjwA9 LYS 2 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.33 1pjwA9 LYS 2 HG3 0.01 -0.11 0.14 -0.04 1.46 1.46 1pjwA9 LYS 2 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 1pjwA9 LYS 2 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1pjwA9 LYS 2 HE2 0.01 0.00 0.07 -0.04 2.99 3.03 1pjwA9 LYS 2 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1pjwA9 LEU 3 H 0.02 0.16 0.15 -0.55 8.37 8.16 1pjwA9 LEU 3 HA 0.03 0.14 0.84 -0.75 4.35 4.62 1pjwA9 LEU 3 HB2 0.03 -0.01 0.15 -0.04 1.64 1.76 1pjwA9 LEU 3 HB3 0.05 0.02 -0.02 -0.04 1.64 1.64 1pjwA9 LEU 3 HG 0.03 0.01 -0.24 -0.04 1.64 1.40 1pjwA9 LEU 3 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 1pjwA9 LEU 3 HD23 0.06 0.01 0.01 -0.04 0.89 0.94 1pjwA9 ALA 4 H 0.03 0.20 0.20 -0.55 8.40 8.28 1pjwA9 ALA 4 HA 0.02 0.19 0.91 -0.75 4.34 4.70 1pjwA9 ALA 4 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 1pjwA9 LEU 5 H 0.01 0.18 0.07 -0.55 8.37 8.08 1pjwA9 LEU 5 HA 0.01 0.15 0.71 -0.75 4.35 4.47 1pjwA9 LEU 5 HB2 0.02 0.00 0.09 -0.04 1.64 1.71 1pjwA9 LEU 5 HB3 0.01 -0.00 0.25 -0.04 1.64 1.85 1pjwA9 LEU 5 HG 0.00 0.07 -0.01 -0.04 1.64 1.66 1pjwA9 LEU 5 HD13 0.05 -0.00 0.02 -0.04 0.93 0.95 1pjwA9 LEU 5 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 1pjwA9 LYS 6 H -0.05 0.31 -0.02 -0.55 8.42 8.11 1pjwA9 LYS 6 HA -0.03 0.14 0.68 -0.75 4.32 4.36 1pjwA9 LYS 6 HB2 -0.03 -0.00 0.00 -0.04 1.87 1.80 1pjwA9 LYS 6 HB3 -0.03 -0.01 -0.06 -0.04 1.79 1.65 1pjwA9 LYS 6 HG2 -0.11 -0.01 0.05 -0.04 1.46 1.36 1pjwA9 LYS 6 HG3 -0.06 -0.04 -0.17 -0.04 1.46 1.15 1pjwA9 LYS 6 HD2 -0.03 0.06 0.02 -0.04 1.69 1.69 1pjwA9 LYS 6 HD3 -0.06 0.01 0.02 -0.04 1.68 1.62 1pjwA9 LYS 6 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.87 1pjwA9 LYS 6 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1pjwA9 GLY 7 H -0.04 0.16 0.05 -0.55 8.43 8.05 1pjwA9 GLY 7 HA2 -0.07 0.20 0.92 -0.51 4.01 4.55 1pjwA9 GLY 7 HA3 -0.04 0.02 0.33 -0.51 4.01 3.81 1pjwA9 THR 8 H -0.07 0.18 -0.07 -0.55 8.28 7.78 1pjwA9 THR 8 HA -0.02 0.05 0.46 -0.75 4.39 4.13 1pjwA9 THR 8 HB 0.18 0.04 -0.17 -0.04 4.32 4.32 1pjwA9 THR 8 HG23 0.05 0.00 -0.02 -0.04 1.22 1.21 1pjwA9 THR 9 H -0.09 0.11 0.12 -0.55 8.28 7.87 1pjwA9 THR 9 HA -0.06 0.10 0.52 -0.75 4.39 4.19 1pjwA9 THR 9 HB -0.14 0.01 0.07 -0.04 4.32 4.23 1pjwA9 THR 9 HG23 -0.07 0.02 0.03 -0.04 1.22 1.16 1pjwA9 TYR 10 H 0.03 0.36 0.21 -0.55 8.29 8.34 1pjwA9 TYR 10 HA -0.02 0.11 0.63 -0.75 4.56 4.53 1pjwA9 TYR 10 HB2 -0.05 -0.04 -0.35 -0.04 3.06 2.59 1pjwA9 TYR 10 HB3 -0.03 0.04 -0.14 -0.04 2.98 2.81 1pjwA9 TYR 10 HD2 -0.03 -0.11 -0.09 -0.04 7.15 6.87 1pjwA9 TYR 10 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.75 1pjwA9 GLY 11 H 0.23 0.17 0.12 -0.55 8.43 8.41 1pjwA9 GLY 11 HA2 0.05 0.12 0.73 -0.51 4.01 4.39 1pjwA9 GLY 11 HA3 0.06 0.05 0.28 -0.51 4.01 3.89 1pjwA9 MET 12 H 0.03 0.15 0.14 -0.55 8.47 8.24 1pjwA9 MET 12 HA 0.00 -0.24 0.55 -0.75 4.52 4.09 1pjwA9 MET 12 HB2 0.02 -0.01 0.20 -0.04 2.15 2.32 1pjwA9 MET 12 HB3 0.01 0.09 -0.03 -0.04 2.03 2.07 1pjwA9 MET 12 HG2 0.03 -0.02 -0.02 -0.04 2.63 2.58 1pjwA9 MET 12 HG3 0.03 -0.01 0.11 -0.04 2.56 2.64 1pjwA9 MET 12 HE3 0.04 -0.00 -0.05 -0.04 2.10 2.05 1pjwA9 CYS 13 H -0.04 0.03 0.15 -0.55 8.50 8.09 1pjwA9 CYS 13 HA -0.02 0.06 0.73 -0.75 4.58 4.60 1pjwA9 CYS 13 HB2 0.00 -0.04 -0.00 -0.04 2.97 2.89 1pjwA9 CYS 13 HB3 0.01 0.02 -0.46 -0.04 2.97 2.49 1pjwA9 THR 14 H -0.06 0.16 -0.04 -0.55 8.28 7.79 1pjwA9 THR 14 HA -0.10 0.12 0.45 -0.75 4.39 4.11 1pjwA9 THR 14 HB -0.36 -0.05 -0.08 -0.04 4.32 3.79 1pjwA9 THR 14 HG23 -1.23 -0.00 -0.04 -0.04 1.22 -0.09 1pjwA9 GLU 15 H -0.00 0.19 0.00 -0.55 8.60 8.24 1pjwA9 GLU 15 HA 0.02 0.14 0.30 -0.75 4.29 4.00 1pjwA9 GLU 15 HB2 0.03 0.02 0.14 -0.04 2.09 2.24 1pjwA9 GLU 15 HB3 0.02 -0.04 0.13 -0.04 1.99 2.05 1pjwA9 GLU 15 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.27 1pjwA9 GLU 15 HG3 0.02 0.07 -0.38 -0.04 2.34 2.02 1pjwA9 LYS 16 H 0.06 -0.01 -0.91 -0.55 8.42 7.00 1pjwA9 LYS 16 HA 0.02 0.17 0.54 -0.75 4.32 4.30 1pjwA9 LYS 16 HB2 0.13 -0.06 -0.16 -0.04 1.87 1.74 1pjwA9 LYS 16 HB3 -0.03 0.17 -0.10 -0.04 1.79 1.79 1pjwA9 LYS 16 HG2 0.04 -0.04 -0.22 -0.04 1.46 1.20 1pjwA9 LYS 16 HG3 0.20 -0.04 -0.12 -0.04 1.46 1.45 1pjwA9 LYS 16 HD2 -0.01 -0.16 0.05 -0.04 1.69 1.53 1pjwA9 LYS 16 HD3 -0.06 0.30 0.07 -0.04 1.68 1.94 1pjwA9 LYS 16 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1pjwA9 LYS 16 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 1pjwA9 PHE 17 H 0.07 0.33 -0.38 -0.55 8.34 7.81 1pjwA9 PHE 17 HA -0.07 0.15 0.57 -0.75 4.62 4.52 1pjwA9 PHE 17 HB2 -0.15 0.03 -0.08 -0.04 3.15 2.90 1pjwA9 PHE 17 HB3 -0.48 -0.04 -0.17 -0.04 3.06 2.33 1pjwA9 PHE 17 HD2 -0.11 -0.08 -0.20 -0.04 7.28 6.86 1pjwA9 PHE 17 HE2 -0.07 0.07 -0.17 -0.04 7.38 7.16 1pjwA9 PHE 17 HZ -0.09 0.00 -0.14 -0.04 7.32 7.05 1pjwA9 SER 18 H 0.21 0.21 -0.03 -0.55 8.46 8.30 1pjwA9 SER 18 HA -0.27 0.18 0.88 -0.75 4.49 4.53 1pjwA9 SER 18 HB2 -0.01 0.35 0.06 -0.04 3.95 4.31 1pjwA9 SER 18 HB3 -0.02 -0.20 0.17 -0.04 3.93 3.84 1pjwA9 PHE 19 H -0.79 0.20 -0.02 -0.55 8.34 7.18 1pjwA9 PHE 19 HA -0.08 0.03 0.34 -0.75 4.62 4.15 1pjwA9 PHE 19 HB2 0.08 0.01 0.14 -0.04 3.15 3.34 1pjwA9 PHE 19 HB3 0.04 0.05 -0.04 -0.04 3.06 3.06 1pjwA9 PHE 19 HD2 -0.03 0.02 -0.05 -0.04 7.28 7.18 1pjwA9 PHE 19 HE2 -0.27 0.00 -0.09 -0.04 7.38 6.99 1pjwA9 PHE 19 HZ -0.33 0.02 -0.06 -0.04 7.32 6.91 1pjwA9 ALA 20 H 0.03 0.40 0.68 -0.55 8.40 8.96 1pjwA9 ALA 20 HA 0.04 0.04 0.59 -0.75 4.34 4.26 1pjwA9 ALA 20 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1pjwA9 LYS 21 H 0.03 0.33 0.17 -0.55 8.42 8.40 1pjwA9 LYS 21 HA 0.01 0.13 0.77 -0.75 4.32 4.48 1pjwA9 LYS 21 HB2 -0.03 -0.20 0.09 -0.04 1.87 1.69 1pjwA9 LYS 21 HB3 -0.02 0.04 0.08 -0.04 1.79 1.85 1pjwA9 LYS 21 HG2 0.01 0.34 -0.56 -0.04 1.46 1.21 1pjwA9 LYS 21 HG3 -0.00 -0.02 -0.27 -0.04 1.46 1.12 1pjwA9 LYS 21 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.55 1pjwA9 LYS 21 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.62 1pjwA9 LYS 21 HE2 0.00 -0.00 -0.09 -0.04 2.99 2.86 1pjwA9 LYS 21 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1pjwA9 ASN 22 H -0.01 0.10 0.11 -0.55 8.53 8.18 1pjwA9 ASN 22 HA -0.07 0.05 0.45 -0.75 4.76 4.44 1pjwA9 ASN 22 HB2 0.01 -0.03 0.07 -0.04 2.88 2.89 1pjwA9 ASN 22 HB3 0.01 0.10 0.06 -0.04 2.79 2.92 1pjwA9 ASN 22 HD21 0.17 0.03 0.02 -0.04 7.03 7.20 1pjwA9 ASN 22 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.71 1pjwA9 PRO 23 HA -0.37 0.40 0.47 -0.51 4.44 4.43 1pjwA9 PRO 23 HB2 -1.11 0.01 -0.11 -0.04 2.28 1.03 1pjwA9 PRO 23 HB3 -0.50 0.00 -0.06 -0.04 2.02 1.42 1pjwA9 PRO 23 HG2 -2.33 0.02 0.08 -0.04 2.03 -0.25 1pjwA9 PRO 23 HG3 -0.55 0.01 0.03 -0.04 2.03 1.47 1pjwA9 PRO 23 HD2 -0.24 0.06 0.20 -0.04 3.68 3.65 1pjwA9 PRO 23 HD3 -0.22 0.12 0.17 -0.04 3.65 3.68 1pjwA9 ALA 24 H -0.27 0.42 0.39 -0.55 8.40 8.39 1pjwA9 ALA 24 HA -0.14 0.18 0.91 -0.75 4.34 4.54 1pjwA9 ALA 24 HB3 -0.06 0.02 -0.02 -0.04 1.41 1.31 1pjwA9 ASP 25 H 0.09 0.16 0.14 -0.55 8.40 8.25 1pjwA9 ASP 25 HA 0.01 0.16 0.62 -0.75 4.63 4.67 1pjwA9 ASP 25 HB2 0.08 0.04 0.08 -0.04 2.71 2.86 1pjwA9 ASP 25 HB3 0.16 0.01 0.10 -0.04 2.70 2.93 1pjwA9 THR 26 H -0.04 1.01 0.46 -0.55 8.28 9.16 1pjwA9 THR 26 HA -0.03 0.08 0.48 -0.75 4.39 4.17 1pjwA9 THR 26 HB -0.07 -0.05 -0.07 -0.04 4.32 4.08 1pjwA9 THR 26 HG23 -0.04 -0.00 0.01 -0.04 1.22 1.15 1pjwA9 GLY 27 H -0.04 0.05 -0.32 -0.55 8.43 7.57 1pjwA9 GLY 27 HA2 -0.01 0.10 0.30 -0.51 4.01 3.89 1pjwA9 GLY 27 HA3 -0.18 0.03 0.40 -0.51 4.01 3.74 1pjwA9 HIS 28 H -0.84 0.23 0.01 -0.55 8.41 7.26 1pjwA9 HIS 28 HA 0.05 0.18 0.94 -0.75 4.63 5.05 1pjwA9 HIS 28 HB2 0.04 0.04 0.05 -0.04 3.26 3.35 1pjwA9 HIS 28 HB3 0.01 0.04 -0.04 -0.04 3.20 3.18 1pjwA9 HIS 28 HD2 0.01 0.02 -0.02 -0.04 6.97 6.94 1pjwA9 HIS 28 HE1 0.02 0.03 0.01 -0.04 7.75 7.77 1pjwA9 GLY 29 H 0.14 0.19 0.04 -0.55 8.43 8.25 1pjwA9 GLY 29 HA2 0.15 0.12 0.26 -0.51 4.01 4.03 1pjwA9 GLY 29 HA3 0.15 0.15 0.57 -0.51 4.01 4.37 1pjwA9 THR 30 H -0.00 -0.02 -0.29 -0.55 8.28 7.43 1pjwA9 THR 30 HA -0.03 0.23 0.80 -0.75 4.39 4.64 1pjwA9 THR 30 HB -0.08 0.05 -0.08 -0.04 4.32 4.17 1pjwA9 THR 30 HG23 -0.12 0.04 -0.40 -0.04 1.22 0.70 1pjwA9 VAL 31 H -0.04 0.41 0.14 -0.55 8.24 8.19 1pjwA9 VAL 31 HA -0.09 0.35 1.00 -0.75 4.13 4.64 1pjwA9 VAL 31 HB -0.11 0.07 0.23 -0.04 2.12 2.27 1pjwA9 VAL 31 HG13 -0.35 -0.01 -0.23 -0.04 0.97 0.33 1pjwA9 VAL 31 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.74 1pjwA9 VAL 32 H -0.14 0.56 0.39 -0.55 8.24 8.50 1pjwA9 VAL 32 HA -0.09 0.26 1.11 -0.75 4.13 4.65 1pjwA9 VAL 32 HB -0.08 -0.01 0.09 -0.04 2.12 2.07 1pjwA9 VAL 32 HG13 -0.05 0.02 -0.03 -0.04 0.97 0.87 1pjwA9 VAL 32 HG23 -0.06 0.00 -0.20 -0.04 0.95 0.65 1pjwA9 ILE 33 H -0.10 0.80 0.34 -0.55 8.25 8.74 1pjwA9 ILE 33 HA -0.12 0.25 0.64 -0.75 4.18 4.20 1pjwA9 ILE 33 HB -0.18 -0.06 -0.38 -0.04 1.89 1.23 1pjwA9 ILE 33 HG12 -0.14 0.13 -0.19 -0.04 1.49 1.25 1pjwA9 ILE 33 HG13 -0.13 -0.08 -0.13 -0.04 1.21 0.83 1pjwA9 ILE 33 HG23 -0.13 -0.01 -0.19 -0.04 0.93 0.56 1pjwA9 ILE 33 HD13 -0.04 -0.04 -0.26 -0.04 0.88 0.51 1pjwA9 GLU 34 H -0.05 0.27 0.09 -0.55 8.60 8.36 1pjwA9 GLU 34 HA -0.03 0.19 1.11 -0.75 4.29 4.81 1pjwA9 GLU 34 HB2 -0.02 -0.03 -0.05 -0.04 2.09 1.94 1pjwA9 GLU 34 HB3 -0.01 -0.08 0.13 -0.04 1.99 1.99 1pjwA9 GLU 34 HG2 0.01 -0.08 -0.32 -0.04 2.34 1.90 1pjwA9 GLU 34 HG3 0.00 0.18 -0.20 -0.04 2.34 2.28 1pjwA9 LEU 35 H 0.00 0.37 0.11 -0.55 8.37 8.30 1pjwA9 LEU 35 HA -0.02 0.14 1.14 -0.75 4.35 4.85 1pjwA9 LEU 35 HB2 -0.25 -0.00 -0.17 -0.04 1.64 1.17 1pjwA9 LEU 35 HB3 -0.34 -0.07 -0.45 -0.04 1.64 0.73 1pjwA9 LEU 35 HG -0.11 -0.00 -0.78 -0.04 1.64 0.71 1pjwA9 LEU 35 HD13 -0.22 0.04 -0.28 -0.04 0.93 0.43 1pjwA9 LEU 35 HD23 -0.44 0.00 -0.25 -0.04 0.89 0.16 1pjwA9 SER 36 H 0.04 0.47 0.30 -0.55 8.46 8.72 1pjwA9 SER 36 HA 0.09 0.24 0.77 -0.75 4.49 4.83 1pjwA9 SER 36 HB2 0.00 0.05 -0.25 -0.04 3.95 3.72 1pjwA9 SER 36 HB3 0.02 -0.08 -0.35 -0.04 3.93 3.47 1pjwA9 TYR 37 H 0.12 0.45 0.12 -0.55 8.29 8.42 1pjwA9 TYR 37 HA -0.17 0.32 0.81 -0.75 4.56 4.77 1pjwA9 TYR 37 HB2 -0.41 -0.06 0.05 -0.04 3.06 2.60 1pjwA9 TYR 37 HB3 -0.14 0.38 0.38 -0.04 2.98 3.56 1pjwA9 TYR 37 HD2 -0.21 0.17 -0.13 -0.04 7.15 6.94 1pjwA9 TYR 37 HE2 -0.13 -0.05 -0.07 -0.04 6.85 6.57 1pjwA9 SER 38 H -0.12 0.40 0.02 -0.55 8.46 8.21 1pjwA9 SER 38 HA -0.30 0.20 0.66 -0.75 4.49 4.30 1pjwA9 SER 38 HB2 -0.10 0.01 -0.04 -0.04 3.95 3.78 1pjwA9 SER 38 HB3 -0.10 0.02 0.09 -0.04 3.93 3.91 1pjwA9 GLY 39 H -1.20 0.43 -0.20 -0.55 8.43 6.92 1pjwA9 GLY 39 HA2 -0.22 0.15 0.95 -0.51 4.01 4.39 1pjwA9 GLY 39 HA3 -0.41 0.02 0.26 -0.51 4.01 3.38 1pjwA9 SER 40 H -0.12 0.21 0.07 -0.55 8.46 8.07 1pjwA9 SER 40 HA -0.10 0.15 0.55 -0.75 4.49 4.33 1pjwA9 SER 40 HB2 -0.05 0.02 0.18 -0.04 3.95 4.07 1pjwA9 SER 40 HB3 -0.08 0.03 0.07 -0.04 3.93 3.90 1pjwA9 ASP 41 H -0.03 0.08 -0.77 -0.55 8.40 7.14 1pjwA9 ASP 41 HA -0.00 0.13 0.65 -0.75 4.63 4.65 1pjwA9 ASP 41 HB2 0.03 -0.11 -0.01 -0.04 2.71 2.58 1pjwA9 ASP 41 HB3 0.03 0.11 -0.04 -0.04 2.70 2.76 1pjwA9 GLY 42 H -0.00 0.07 -0.23 -0.55 8.43 7.73 1pjwA9 GLY 42 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.76 1pjwA9 GLY 42 HA3 -0.02 0.18 0.77 -0.51 4.01 4.43 1pjwA9 PRO 43 HA -0.01 0.13 0.60 -0.51 4.44 4.65 1pjwA9 PRO 43 HB2 -0.15 -0.11 0.03 -0.04 2.28 2.01 1pjwA9 PRO 43 HB3 -0.05 0.04 0.35 -0.04 2.02 2.31 1pjwA9 PRO 43 HG2 -0.31 0.01 0.05 -0.04 2.03 1.73 1pjwA9 PRO 43 HG3 -0.11 -0.01 0.01 -0.04 2.03 1.88 1pjwA9 PRO 43 HD2 -0.10 0.12 0.25 -0.04 3.68 3.90 1pjwA9 PRO 43 HD3 -0.04 0.10 0.19 -0.04 3.65 3.86 1pjwA9 CYS 44 H -0.15 0.19 0.12 -0.55 8.50 8.12 1pjwA9 CYS 44 HA -0.13 0.09 0.42 -0.75 4.58 4.21 1pjwA9 CYS 44 HB2 -0.08 0.08 -0.58 -0.04 2.97 2.34 1pjwA9 CYS 44 HB3 -0.14 0.08 -0.21 -0.04 2.97 2.66 1pjwA9 LYS 45 H -0.03 0.22 0.10 -0.55 8.42 8.15 1pjwA9 LYS 45 HA 0.09 -0.05 0.53 -0.75 4.32 4.13 1pjwA9 LYS 45 HB2 0.02 -0.08 0.05 -0.04 1.87 1.82 1pjwA9 LYS 45 HB3 0.08 0.08 -0.09 -0.04 1.79 1.82 1pjwA9 LYS 45 HG2 0.02 0.04 -0.20 -0.04 1.46 1.27 1pjwA9 LYS 45 HG3 0.03 0.08 -0.10 -0.04 1.46 1.43 1pjwA9 LYS 45 HD2 0.00 0.06 -0.13 -0.04 1.69 1.58 1pjwA9 LYS 45 HD3 0.07 -0.12 -0.43 -0.04 1.68 1.16 1pjwA9 LYS 45 HE2 -0.08 -0.03 -0.30 -0.04 2.99 2.55 1pjwA9 LYS 45 HE3 0.03 0.07 -0.25 -0.04 2.99 2.79 1pjwA9 ILE 46 H -0.05 0.49 0.36 -0.55 8.25 8.50 1pjwA9 ILE 46 HA -0.15 0.02 0.45 -0.75 4.18 3.75 1pjwA9 ILE 46 HB -0.02 0.09 0.30 -0.04 1.89 2.23 1pjwA9 ILE 46 HG12 -0.53 -0.03 -0.06 -0.04 1.49 0.83 1pjwA9 ILE 46 HG13 -0.22 -0.07 0.27 -0.04 1.21 1.15 1pjwA9 ILE 46 HG23 -0.20 -0.01 -0.13 -0.04 0.93 0.55 1pjwA9 ILE 46 HD13 -0.41 -0.04 -0.14 -0.04 0.88 0.25 1pjwA9 PRO 47 HA 0.03 0.08 0.42 -0.51 4.44 4.45 1pjwA9 PRO 47 HB2 0.03 0.21 0.37 -0.04 2.28 2.85 1pjwA9 PRO 47 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 1pjwA9 PRO 47 HG2 0.02 0.07 -0.26 -0.04 2.03 1.82 1pjwA9 PRO 47 HG3 0.00 -0.04 0.07 -0.04 2.03 2.02 1pjwA9 PRO 47 HD2 -0.04 0.05 -0.11 -0.04 3.68 3.53 1pjwA9 PRO 47 HD3 -0.04 0.40 0.13 -0.04 3.65 4.10 1pjwA9 ILE 48 H 0.05 0.48 0.17 -0.55 8.25 8.40 1pjwA9 ILE 48 HA 0.07 0.22 1.02 -0.75 4.18 4.74 1pjwA9 ILE 48 HB 0.11 0.06 -0.01 -0.04 1.89 2.01 1pjwA9 ILE 48 HG12 0.35 -0.01 -0.18 -0.04 1.49 1.61 1pjwA9 ILE 48 HG13 0.16 -0.04 -0.12 -0.04 1.21 1.17 1pjwA9 ILE 48 HG23 0.03 -0.03 -0.29 -0.04 0.93 0.60 1pjwA9 ILE 48 HD13 0.15 0.08 -0.78 -0.04 0.88 0.29 1pjwA9 VAL 49 H 0.05 0.40 0.25 -0.55 8.24 8.39 1pjwA9 VAL 49 HA 0.03 0.20 0.90 -0.75 4.13 4.50 1pjwA9 VAL 49 HB 0.04 -0.01 -0.00 -0.04 2.12 2.11 1pjwA9 VAL 49 HG13 0.04 0.06 -0.24 -0.04 0.97 0.79 1pjwA9 VAL 49 HG23 0.05 0.06 0.10 -0.04 0.95 1.13 1pjwA9 SER 50 H 0.03 0.26 0.04 -0.55 8.46 8.25 1pjwA9 SER 50 HA 0.06 0.18 0.91 -0.75 4.49 4.88 1pjwA9 SER 50 HB2 0.01 0.04 -0.18 -0.04 3.95 3.79 1pjwA9 SER 50 HB3 0.02 -0.12 -0.08 -0.04 3.93 3.72 1pjwA9 VAL 51 H 0.10 0.64 0.23 -0.55 8.24 8.66 1pjwA9 VAL 51 HA 0.04 -0.25 1.14 -0.75 4.13 4.30 1pjwA9 VAL 51 HB 0.03 0.28 0.31 -0.04 2.12 2.71 1pjwA9 VAL 51 HG13 0.04 -0.03 -0.20 -0.04 0.97 0.75 1pjwA9 VAL 51 HG23 0.12 -0.05 0.09 -0.04 0.95 1.07 1pjwA9 ALA 52 H 0.01 0.12 0.23 -0.55 8.40 8.21 1pjwA9 ALA 52 HA 0.04 0.16 0.48 -0.75 4.34 4.26 1pjwA9 ALA 52 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1pjwA9 SER 53 H -0.04 1.07 0.25 -0.55 8.46 9.19 1pjwA9 SER 53 HA -0.46 -0.05 0.26 -0.75 4.49 3.49 1pjwA9 SER 53 HB2 0.02 -0.06 -0.36 -0.04 3.95 3.50 1pjwA9 SER 53 HB3 -0.16 0.09 0.07 -0.04 3.93 3.89 1pjwA9 LEU 54 H -1.22 0.10 0.15 -0.55 8.37 6.86 1pjwA9 LEU 54 HA -0.37 -0.02 0.27 -0.75 4.35 3.48 1pjwA9 LEU 54 HB2 -0.29 -0.09 -0.49 -0.04 1.64 0.73 1pjwA9 LEU 54 HB3 -0.18 0.16 0.42 -0.04 1.64 1.99 1pjwA9 LEU 54 HG -0.12 -0.03 0.16 -0.04 1.64 1.61 1pjwA9 LEU 54 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.71 1pjwA9 LEU 54 HD23 -0.09 0.00 0.03 -0.04 0.89 0.80 1pjwA9 ASN 55 H -0.17 0.22 -0.12 -0.55 8.53 7.91 1pjwA9 ASN 55 HA -0.05 0.11 0.76 -0.75 4.76 4.84 1pjwA9 ASN 55 HB2 -0.05 0.06 -0.02 -0.04 2.88 2.84 1pjwA9 ASN 55 HB3 -0.03 0.03 0.13 -0.04 2.79 2.88 1pjwA9 ASN 55 HD21 -0.09 -0.08 -0.56 -0.04 7.03 6.26 1pjwA9 ASN 55 HD22 -0.08 0.03 -0.21 -0.04 7.74 7.44 1pjwA9 ASP 56 H -0.00 0.20 -0.01 -0.55 8.40 8.04 1pjwA9 ASP 56 HA 0.05 0.22 0.68 -0.75 4.63 4.83 1pjwA9 ASP 56 HB2 0.06 -0.06 0.01 -0.04 2.71 2.67 1pjwA9 ASP 56 HB3 0.04 0.05 -0.02 -0.04 2.70 2.73 1pjwA9 MET 57 H 0.00 -0.01 -0.20 -0.55 8.47 7.72 1pjwA9 MET 57 HA 0.01 0.22 0.77 -0.75 4.52 4.77 1pjwA9 MET 57 HB2 -0.00 -0.06 0.04 -0.04 2.15 2.10 1pjwA9 MET 57 HB3 0.00 0.04 0.00 -0.04 2.03 2.04 1pjwA9 MET 57 HG2 0.01 -0.01 -0.25 -0.04 2.63 2.34 1pjwA9 MET 57 HG3 0.00 -0.00 -0.05 -0.04 2.56 2.47 1pjwA9 MET 57 HE3 0.02 0.03 0.01 -0.04 2.10 2.11 1pjwA9 THR 58 H 0.00 -0.01 -0.23 -0.55 8.28 7.50 1pjwA9 THR 58 HA 0.00 0.25 0.85 -0.75 4.39 4.74 1pjwA9 THR 58 HB -0.01 0.09 -0.06 -0.04 4.32 4.30 1pjwA9 THR 58 HG23 -0.00 -0.01 -0.23 -0.04 1.22 0.94 1pjwA9 PRO 59 HA 0.02 0.00 0.44 -0.51 4.44 4.39 1pjwA9 PRO 59 HB2 0.01 0.09 -0.01 -0.04 2.28 2.33 1pjwA9 PRO 59 HB3 0.02 0.00 0.04 -0.04 2.02 2.03 1pjwA9 PRO 59 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 1pjwA9 PRO 59 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1pjwA9 PRO 59 HD2 0.01 0.10 0.20 -0.04 3.68 3.94 1pjwA9 PRO 59 HD3 0.01 0.18 0.02 -0.04 3.65 3.82 1pjwA9 VAL 60 H 0.01 0.01 0.39 -0.55 8.24 8.10 1pjwA9 VAL 60 HA -0.01 0.20 0.88 -0.75 4.13 4.43 1pjwA9 VAL 60 HB -0.02 0.05 -0.11 -0.04 2.12 2.00 1pjwA9 VAL 60 HG13 -0.01 -0.04 0.10 -0.04 0.97 0.97 1pjwA9 VAL 60 HG23 -0.05 0.00 0.04 -0.04 0.95 0.91 1pjwA9 GLY 61 H 0.01 0.01 0.54 -0.55 8.43 8.45 1pjwA9 GLY 61 HA2 -0.00 -0.02 0.46 -0.51 4.01 3.94 1pjwA9 GLY 61 HA3 0.02 -0.03 0.23 -0.51 4.01 3.73 1pjwA9 ARG 62 H -0.00 0.13 -0.08 -0.55 8.46 7.95 1pjwA9 ARG 62 HA 0.00 0.18 0.86 -0.75 4.34 4.63 1pjwA9 ARG 62 HB2 -0.00 -0.03 -0.02 -0.04 1.90 1.81 1pjwA9 ARG 62 HB3 0.00 0.03 0.01 -0.04 1.80 1.80 1pjwA9 ARG 62 HG2 -0.01 0.02 -0.95 -0.04 1.67 0.70 1pjwA9 ARG 62 HG3 -0.01 0.05 -0.07 -0.04 1.67 1.60 1pjwA9 ARG 62 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1pjwA9 ARG 62 HD3 0.00 0.01 -0.14 -0.04 3.22 3.05 1pjwA9 LEU 63 H -0.00 0.19 0.13 -0.55 8.37 8.15 1pjwA9 LEU 63 HA -0.02 0.14 0.96 -0.75 4.35 4.67 1pjwA9 LEU 63 HB2 -0.01 0.23 0.19 -0.04 1.64 2.01 1pjwA9 LEU 63 HB3 -0.03 -0.02 0.14 -0.04 1.64 1.69 1pjwA9 LEU 63 HG -0.01 -0.11 -0.22 -0.04 1.64 1.26 1pjwA9 LEU 63 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 1pjwA9 LEU 63 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1pjwA9 VAL 64 H -0.03 0.45 0.03 -0.55 8.24 8.15 1pjwA9 VAL 64 HA -0.01 0.03 0.30 -0.75 4.13 3.70 1pjwA9 VAL 64 HB -0.03 -0.08 -0.13 -0.04 2.12 1.84 1pjwA9 VAL 64 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.78 1pjwA9 VAL 64 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.88 1pjwA9 THR 65 H -0.03 0.01 -0.43 -0.55 8.28 7.29 1pjwA9 THR 65 HA -0.01 0.15 0.84 -0.75 4.39 4.61 1pjwA9 THR 65 HB -0.04 -0.06 -0.06 -0.04 4.32 4.12 1pjwA9 THR 65 HG23 -0.12 0.01 -0.09 -0.04 1.22 0.98 1pjwA9 VAL 66 H 0.02 0.03 0.10 -0.55 8.24 7.84 1pjwA9 VAL 66 HA 0.06 0.06 0.33 -0.75 4.13 3.83 1pjwA9 VAL 66 HB 0.23 -0.09 0.20 -0.04 2.12 2.42 1pjwA9 VAL 66 HG13 0.09 0.00 0.07 -0.04 0.97 1.09 1pjwA9 VAL 66 HG23 0.23 0.03 -0.00 -0.04 0.95 1.16 1pjwA9 ASN 67 H 0.16 0.03 0.15 -0.55 8.53 8.32 1pjwA9 ASN 67 HA 0.05 0.10 0.39 -0.75 4.76 4.54 1pjwA9 ASN 67 HB2 0.17 -0.03 0.17 -0.04 2.88 3.15 1pjwA9 ASN 67 HB3 0.42 -0.07 -0.02 -0.04 2.79 3.07 1pjwA9 ASN 67 HD21 0.14 -0.09 -0.12 -0.04 7.03 6.92 1pjwA9 ASN 67 HD22 0.07 0.02 -0.10 -0.04 7.74 7.69 1pjwA9 PRO 68 HA -0.31 0.12 0.46 -0.51 4.44 4.20 1pjwA9 PRO 68 HB2 0.02 -0.04 0.21 -0.04 2.28 2.43 1pjwA9 PRO 68 HB3 -0.03 0.02 0.12 -0.04 2.02 2.08 1pjwA9 PRO 68 HG2 0.03 0.32 0.28 -0.04 2.03 2.61 1pjwA9 PRO 68 HG3 0.02 0.01 0.12 -0.04 2.03 2.14 1pjwA9 PRO 68 HD2 0.03 0.07 0.21 -0.04 3.68 3.94 1pjwA9 PRO 68 HD3 -0.01 0.16 0.21 -0.04 3.65 3.98 1pjwA9 PHE 69 H -1.25 0.51 0.21 -0.55 8.34 7.25 1pjwA9 PHE 69 HA -0.11 -0.12 1.00 -0.75 4.62 4.64 1pjwA9 PHE 69 HB2 -0.07 -0.02 -0.16 -0.04 3.15 2.86 1pjwA9 PHE 69 HB3 -0.04 -0.02 -0.10 -0.04 3.06 2.86 1pjwA9 PHE 69 HD2 -0.03 -0.22 -0.07 -0.04 7.28 6.93 1pjwA9 PHE 69 HE2 -0.01 -0.08 0.04 -0.04 7.38 7.29 1pjwA9 PHE 69 HZ -0.01 -0.03 0.05 -0.04 7.32 7.29 1pjwA9 VAL 70 H -0.12 0.79 0.27 -0.55 8.24 8.63 1pjwA9 VAL 70 HA -0.06 0.14 0.65 -0.75 4.13 4.10 1pjwA9 VAL 70 HB -0.39 0.01 0.32 -0.04 2.12 2.02 1pjwA9 VAL 70 HG13 0.01 0.02 0.11 -0.04 0.97 1.07 1pjwA9 VAL 70 HG23 -0.49 0.03 -0.04 -0.04 0.95 0.41 1pjwA9 ALA 71 H 0.30 0.42 -0.42 -0.55 8.40 8.15 1pjwA9 ALA 71 HA -0.05 0.09 0.45 -0.75 4.34 4.08 1pjwA9 ALA 71 HB3 0.02 0.01 0.06 -0.04 1.41 1.45 1pjwA9 THR 72 H 0.01 0.59 -0.25 -0.55 8.28 8.08 1pjwA9 THR 72 HA 0.01 0.21 0.78 -0.75 4.39 4.63 1pjwA9 THR 72 HB 0.02 -0.23 -0.04 -0.04 4.32 4.03 1pjwA9 THR 72 HG23 0.02 0.02 0.06 -0.04 1.22 1.28 1pjwA9 SER 73 H 0.01 0.18 0.17 -0.55 8.46 8.27 1pjwA9 SER 73 HA 0.00 0.24 0.77 -0.75 4.49 4.75 1pjwA9 SER 73 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1pjwA9 SER 73 HB3 0.00 0.03 0.01 -0.04 3.93 3.93 1pjwA9 SER 74 H 0.01 0.01 -0.05 -0.55 8.46 7.89 1pjwA9 SER 74 HA -0.00 0.27 0.85 -0.75 4.49 4.86 1pjwA9 SER 74 HB2 0.00 0.05 -0.05 -0.04 3.95 3.91 1pjwA9 SER 74 HB3 0.01 -0.01 0.03 -0.04 3.93 3.91 1pjwA9 ALA 75 H 0.03 0.12 -0.27 -0.55 8.40 7.74 1pjwA9 ALA 75 HA 0.04 0.13 0.50 -0.75 4.34 4.25 1pjwA9 ALA 75 HB3 0.05 0.04 0.09 -0.04 1.41 1.54 1pjwA9 ASN 76 H 0.01 0.01 -0.86 -0.55 8.53 7.14 1pjwA9 ASN 76 HA -0.13 0.43 0.67 -0.75 4.76 4.97 1pjwA9 ASN 76 HB2 -0.06 -0.03 -0.03 -0.04 2.88 2.72 1pjwA9 ASN 76 HB3 -0.14 -0.02 0.15 -0.04 2.79 2.73 1pjwA9 ASN 76 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.94 1pjwA9 ASN 76 HD22 -0.04 -0.00 -0.02 -0.04 7.74 7.64 1pjwA9 SER 77 H 0.02 0.07 -0.82 -0.55 8.46 7.18 1pjwA9 SER 77 HA -0.02 0.21 0.77 -0.75 4.49 4.70 1pjwA9 SER 77 HB2 -0.01 0.03 -0.12 -0.04 3.95 3.81 1pjwA9 SER 77 HB3 0.01 0.06 -0.12 -0.04 3.93 3.84 1pjwA9 LYS 78 H 0.01 0.13 0.04 -0.55 8.42 8.04 1pjwA9 LYS 78 HA 0.04 -0.02 0.15 -0.75 4.32 3.73 1pjwA9 LYS 78 HB2 0.01 0.06 -0.02 -0.04 1.87 1.88 1pjwA9 LYS 78 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 1pjwA9 LYS 78 HG2 0.00 -0.02 0.09 -0.04 1.46 1.49 1pjwA9 LYS 78 HG3 0.01 -0.00 0.09 -0.04 1.46 1.52 1pjwA9 LYS 78 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1pjwA9 LYS 78 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1pjwA9 LYS 78 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1pjwA9 LYS 78 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 1pjwA9 VAL 79 H 0.09 0.35 0.54 -0.55 8.24 8.67 1pjwA9 VAL 79 HA 0.03 0.01 0.44 -0.75 4.13 3.86 1pjwA9 VAL 79 HB 0.05 -0.08 0.17 -0.04 2.12 2.22 1pjwA9 VAL 79 HG13 0.07 -0.06 0.15 -0.04 0.97 1.08 1pjwA9 VAL 79 HG23 0.21 -0.06 0.03 -0.04 0.95 1.08 1pjwA9 LEU 80 H 0.01 0.15 0.20 -0.55 8.37 8.18 1pjwA9 LEU 80 HA -0.01 0.16 1.08 -0.75 4.35 4.83 1pjwA9 LEU 80 HB2 -0.01 -0.03 -0.04 -0.04 1.64 1.52 1pjwA9 LEU 80 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.53 1pjwA9 LEU 80 HG -0.02 0.02 -0.05 -0.04 1.64 1.55 1pjwA9 LEU 80 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 1pjwA9 LEU 80 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.65 1pjwA9 VAL 81 H -0.05 0.87 0.44 -0.55 8.24 8.95 1pjwA9 VAL 81 HA -0.05 0.16 0.89 -0.75 4.13 4.38 1pjwA9 VAL 81 HB -0.08 -0.01 -0.07 -0.04 2.12 1.91 1pjwA9 VAL 81 HG13 -0.03 -0.00 0.04 -0.04 0.97 0.94 1pjwA9 VAL 81 HG23 -0.05 0.07 -0.25 -0.04 0.95 0.68 1pjwA9 GLU 82 H -0.06 0.20 0.24 -0.55 8.60 8.44 1pjwA9 GLU 82 HA -0.08 0.34 1.03 -0.75 4.29 4.82 1pjwA9 GLU 82 HB2 -0.05 -0.07 -0.02 -0.04 2.09 1.91 1pjwA9 GLU 82 HB3 -0.05 -0.03 0.02 -0.04 1.99 1.90 1pjwA9 GLU 82 HG2 -0.06 0.01 -0.10 -0.04 2.34 2.15 1pjwA9 GLU 82 HG3 -0.06 0.14 0.08 -0.04 2.34 2.46 1pjwA9 MET 83 H -0.07 0.57 0.37 -0.55 8.47 8.80 1pjwA9 MET 83 HA -0.03 -0.10 0.99 -0.75 4.52 4.63 1pjwA9 MET 83 HB2 -0.02 0.12 -0.04 -0.04 2.15 2.17 1pjwA9 MET 83 HB3 -0.04 -0.01 -0.22 -0.04 2.03 1.72 1pjwA9 MET 83 HG2 -0.10 -0.06 -0.23 -0.04 2.63 2.21 1pjwA9 MET 83 HG3 -0.08 -0.02 0.04 -0.04 2.56 2.46 1pjwA9 MET 83 HE3 -0.20 -0.01 -0.16 -0.04 2.10 1.70 1pjwA9 GLU 84 H -0.01 0.34 0.05 -0.55 8.60 8.43 1pjwA9 GLU 84 HA 0.01 0.07 0.72 -0.75 4.29 4.34 1pjwA9 GLU 84 HB2 0.02 -0.04 0.22 -0.04 2.09 2.25 1pjwA9 GLU 84 HB3 0.01 0.22 0.17 -0.04 1.99 2.35 1pjwA9 GLU 84 HG2 0.00 -0.03 -0.09 -0.04 2.34 2.18 1pjwA9 GLU 84 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.31 1pjwA9 PRO 85 HA -0.01 0.03 0.42 -0.51 4.44 4.36 1pjwA9 PRO 85 HB2 0.09 0.18 -0.15 -0.04 2.28 2.35 1pjwA9 PRO 85 HB3 0.05 -0.08 -0.08 -0.04 2.02 1.88 1pjwA9 PRO 85 HG2 0.13 0.05 -0.15 -0.04 2.03 2.02 1pjwA9 PRO 85 HG3 0.05 -0.01 -0.13 -0.04 2.03 1.90 1pjwA9 PRO 85 HD2 0.03 0.05 0.08 -0.04 3.68 3.80 1pjwA9 PRO 85 HD3 -0.01 0.06 -0.64 -0.04 3.65 3.02 1pjwA9 PRO 86 HA -0.57 0.06 0.40 -0.51 4.44 3.82 1pjwA9 PRO 86 HB2 -0.22 0.10 -0.05 -0.04 2.28 2.07 1pjwA9 PRO 86 HB3 -0.24 0.03 0.07 -0.04 2.02 1.84 1pjwA9 PRO 86 HG2 -0.06 0.04 -0.07 -0.04 2.03 1.90 1pjwA9 PRO 86 HG3 -0.08 -0.00 -0.02 -0.04 2.03 1.89 1pjwA9 PRO 86 HD2 -0.00 0.03 -0.01 -0.04 3.68 3.65 1pjwA9 PRO 86 HD3 -0.06 0.25 -0.09 -0.04 3.65 3.72 1pjwA9 PHE 87 H -1.61 0.06 0.12 -0.55 8.34 6.36 1pjwA9 PHE 87 HA 0.05 0.01 0.36 -0.75 4.62 4.29 1pjwA9 PHE 87 HB2 0.00 -0.00 0.07 -0.04 3.15 3.18 1pjwA9 PHE 87 HB3 0.02 -0.01 0.09 -0.04 3.06 3.12 1pjwA9 PHE 87 HD2 0.03 0.02 0.04 -0.04 7.28 7.32 1pjwA9 PHE 87 HE2 0.03 0.01 0.01 -0.04 7.38 7.39 1pjwA9 PHE 87 HZ 0.03 0.02 0.01 -0.04 7.32 7.33 1pjwA9 GLY 88 H 0.13 0.09 0.20 -0.55 8.43 8.30 1pjwA9 GLY 88 HA2 -0.05 -0.07 0.34 -0.51 4.01 3.72 1pjwA9 GLY 88 HA3 -0.02 0.22 0.92 -0.51 4.01 4.61 1pjwA9 ASP 89 H -0.18 0.07 0.21 -0.55 8.40 7.95 1pjwA9 ASP 89 HA -0.39 0.23 0.70 -0.75 4.63 4.42 1pjwA9 ASP 89 HB2 -0.30 -0.04 0.16 -0.04 2.71 2.49 1pjwA9 ASP 89 HB3 -0.25 0.10 0.03 -0.04 2.70 2.54 1pjwA9 SER 90 H 0.21 0.47 0.27 -0.55 8.46 8.86 1pjwA9 SER 90 HA 0.15 -0.14 0.85 -0.75 4.49 4.59 1pjwA9 SER 90 HB2 0.32 -0.07 -0.12 -0.04 3.95 4.04 1pjwA9 SER 90 HB3 0.17 0.02 -0.23 -0.04 3.93 3.84 1pjwA9 TYR 91 H 0.27 0.57 -0.22 -0.55 8.29 8.36 1pjwA9 TYR 91 HA 0.20 0.31 1.01 -0.75 4.56 5.33 1pjwA9 TYR 91 HB2 0.07 0.12 0.11 -0.04 3.06 3.31 1pjwA9 TYR 91 HB3 0.11 -0.02 -0.02 -0.04 2.98 3.01 1pjwA9 TYR 91 HD2 0.10 -0.01 -0.39 -0.04 7.15 6.81 1pjwA9 TYR 91 HE2 -0.11 0.03 -0.10 -0.04 6.85 6.63 1pjwA9 ILE 92 H 0.09 0.27 0.31 -0.55 8.25 8.38 1pjwA9 ILE 92 HA 0.08 0.29 1.08 -0.75 4.18 4.87 1pjwA9 ILE 92 HB -0.01 -0.08 0.14 -0.04 1.89 1.89 1pjwA9 ILE 92 HG12 0.00 0.00 -0.13 -0.04 1.49 1.33 1pjwA9 ILE 92 HG13 0.07 0.01 -0.21 -0.04 1.21 1.04 1pjwA9 ILE 92 HG23 -0.01 0.06 -0.14 -0.04 0.93 0.80 1pjwA9 ILE 92 HD13 0.15 -0.01 -0.23 -0.04 0.88 0.75 1pjwA9 VAL 93 H 0.05 0.42 0.26 -0.55 8.24 8.43 1pjwA9 VAL 93 HA 0.01 0.47 1.07 -0.75 4.13 4.92 1pjwA9 VAL 93 HB 0.06 -0.02 0.08 -0.04 2.12 2.20 1pjwA9 VAL 93 HG13 0.05 0.01 -0.44 -0.04 0.97 0.56 1pjwA9 VAL 93 HG23 0.09 0.01 -0.36 -0.04 0.95 0.65 1pjwA9 VAL 94 H 0.07 0.64 0.22 -0.55 8.24 8.62 1pjwA9 VAL 94 HA 0.10 0.14 0.80 -0.75 4.13 4.42 1pjwA9 VAL 94 HB 0.16 -0.01 0.23 -0.04 2.12 2.45 1pjwA9 VAL 94 HG13 0.25 -0.01 -0.17 -0.04 0.97 1.01 1pjwA9 VAL 94 HG23 0.15 -0.01 -0.17 -0.04 0.95 0.88 1pjwA9 GLY 95 H 0.06 0.59 0.29 -0.55 8.43 8.83 1pjwA9 GLY 95 HA2 0.05 0.13 0.92 -0.51 4.01 4.59 1pjwA9 GLY 95 HA3 0.04 0.02 0.39 -0.51 4.01 3.95 1pjwA9 MET 96 H 0.03 0.15 0.13 -0.55 8.47 8.23 1pjwA9 MET 96 HA 0.02 0.29 0.92 -0.75 4.52 4.99 1pjwA9 MET 96 HB2 0.00 -0.08 -0.03 -0.04 2.15 2.01 1pjwA9 MET 96 HB3 0.01 -0.04 0.24 -0.04 2.03 2.20 1pjwA9 MET 96 HG2 0.01 0.09 0.12 -0.04 2.63 2.80 1pjwA9 MET 96 HG3 -0.00 0.17 0.15 -0.04 2.56 2.84 1pjwA9 MET 96 HE3 0.01 0.01 0.06 -0.04 2.10 2.14 1pjwA9 GLY 97 H 0.02 0.29 -0.16 -0.55 8.43 8.03 1pjwA9 GLY 97 HA2 0.02 0.04 0.28 -0.51 4.01 3.83 1pjwA9 GLY 97 HA3 0.02 0.07 0.37 -0.51 4.01 3.96 1pjwA9 ASP 98 H 0.02 -0.10 -0.79 -0.55 8.40 6.99 1pjwA9 ASP 98 HA 0.02 0.16 0.66 -0.75 4.63 4.72 1pjwA9 ASP 98 HB2 0.02 -0.15 0.09 -0.04 2.71 2.63 1pjwA9 ASP 98 HB3 0.02 -0.02 0.07 -0.04 2.70 2.73 1pjwA9 LYS 99 H 0.02 0.07 0.13 -0.55 8.42 8.10 1pjwA9 LYS 99 HA 0.03 0.13 0.55 -0.75 4.32 4.27 1pjwA9 LYS 99 HB2 0.03 -0.03 0.18 -0.04 1.87 2.01 1pjwA9 LYS 99 HB3 0.04 0.06 0.05 -0.04 1.79 1.90 1pjwA9 LYS 99 HG2 0.03 0.04 0.04 -0.04 1.46 1.53 1pjwA9 LYS 99 HG3 0.03 -0.04 0.09 -0.04 1.46 1.51 1pjwA9 LYS 99 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.62 1pjwA9 LYS 99 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1pjwA9 LYS 99 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1pjwA9 LYS 99 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 1pjwA9 GLN 100 H 0.04 0.15 0.05 -0.55 8.47 8.17 1pjwA9 GLN 100 HA 0.05 0.20 0.59 -0.75 4.36 4.44 1pjwA9 GLN 100 HB2 0.05 0.01 -0.08 -0.04 2.15 2.09 1pjwA9 GLN 100 HB3 0.04 0.06 -0.32 -0.04 2.02 1.75 1pjwA9 GLN 100 HG2 0.05 -0.03 0.16 -0.04 2.40 2.54 1pjwA9 GLN 100 HG3 0.04 0.03 0.00 -0.04 2.39 2.42 1pjwA9 GLN 100 HE21 0.04 -0.01 0.05 -0.04 6.97 7.01 1pjwA9 GLN 100 HE22 0.04 0.00 0.01 -0.04 7.69 7.70 1pjwA9 ILE 101 H 0.06 0.51 0.04 -0.55 8.25 8.31 1pjwA9 ILE 101 HA 0.04 0.07 0.67 -0.75 4.18 4.21 1pjwA9 ILE 101 HB 0.08 -0.00 0.14 -0.04 1.89 2.07 1pjwA9 ILE 101 HG12 0.23 -0.02 -0.01 -0.04 1.49 1.65 1pjwA9 ILE 101 HG13 -0.03 0.11 -0.07 -0.04 1.21 1.18 1pjwA9 ILE 101 HG23 0.16 0.02 0.22 -0.04 0.93 1.28 1pjwA9 ILE 101 HD13 0.11 -0.00 0.04 -0.04 0.88 0.99 1pjwA9 ASN 102 H 0.02 0.16 0.24 -0.55 8.53 8.41 1pjwA9 ASN 102 HA -0.03 0.36 1.01 -0.75 4.76 5.35 1pjwA9 ASN 102 HB2 0.09 -0.01 -0.07 -0.04 2.88 2.84 1pjwA9 ASN 102 HB3 0.07 0.00 -0.10 -0.04 2.79 2.73 1pjwA9 ASN 102 HD21 0.08 0.07 0.03 -0.04 7.03 7.17 1pjwA9 ASN 102 HD22 0.09 -0.02 0.04 -0.04 7.74 7.82 1pjwA9 HIS 103 H -0.06 0.46 0.35 -0.55 8.41 8.62 1pjwA9 HIS 103 HA -0.58 0.17 0.89 -0.75 4.63 4.36 1pjwA9 HIS 103 HB2 -0.33 0.08 0.13 -0.04 3.26 3.10 1pjwA9 HIS 103 HB3 -0.29 -0.03 0.00 -0.04 3.20 2.84 1pjwA9 HIS 103 HD2 -1.01 -0.01 -0.06 -0.04 6.97 5.84 1pjwA9 HIS 103 HE1 -0.24 -0.01 -0.03 -0.04 7.75 7.43 1pjwA9 HIS 104 H -0.52 0.19 0.07 -0.55 8.41 7.61 1pjwA9 HIS 104 HA -0.62 0.18 0.84 -0.75 4.63 4.27 1pjwA9 HIS 104 HB2 -0.19 0.00 0.20 -0.04 3.26 3.24 1pjwA9 HIS 104 HB3 0.12 0.00 0.02 -0.04 3.20 3.30 1pjwA9 HIS 104 HD2 -0.13 0.01 -0.01 -0.04 6.97 6.79 1pjwA9 HIS 104 HE1 -0.16 0.02 -0.18 -0.04 7.75 7.39 1pjwA9 TRP 105 H 0.36 0.46 0.07 -0.55 7.97 8.31 1pjwA9 TRP 105 HA 0.04 0.02 0.44 -0.75 4.62 4.37 1pjwA9 TRP 105 HB2 0.03 -0.02 0.12 -0.04 3.23 3.32 1pjwA9 TRP 105 HB3 0.10 0.24 0.33 -0.04 3.23 3.86 1pjwA9 TRP 105 HD1 0.04 -0.02 0.00 -0.04 7.22 7.21 1pjwA9 TRP 105 HE1 0.03 0.02 -0.12 -0.04 10.20 10.09 1pjwA9 TRP 105 HE3 0.02 -0.12 0.07 -0.04 7.59 7.52 1pjwA9 TRP 105 HZ2 0.02 -0.12 -0.08 -0.04 7.44 7.23 1pjwA9 TRP 105 HZ3 0.01 -0.10 0.02 -0.04 7.13 7.02 1pjwA9 TRP 105 HH2 0.02 -0.09 0.04 -0.04 7.19 7.12 1pjwA9 HIS 106 H -0.01 0.19 0.31 -0.55 8.41 8.35 1pjwA9 HIS 106 HA -0.45 0.06 0.86 -0.75 4.63 4.34 1pjwA9 HIS 106 HB2 -0.15 0.06 0.18 -0.04 3.26 3.31 1pjwA9 HIS 106 HB3 -0.23 0.07 0.04 -0.04 3.20 3.03 1pjwA9 HIS 106 HD2 -0.08 0.05 0.08 -0.04 6.97 6.99 1pjwA9 HIS 106 HE1 0.14 -0.04 -0.09 -0.04 7.75 7.72 1pjwA9 LYS 107 H -0.59 0.13 0.11 -0.55 8.42 7.52 1pjwA9 LYS 107 HA -0.64 0.10 0.35 -0.75 4.32 3.37 1pjwA9 LYS 107 HB2 -0.30 -0.03 0.08 -0.04 1.87 1.58 1pjwA9 LYS 107 HB3 -0.19 0.00 0.00 -0.04 1.79 1.56 1pjwA9 LYS 107 HG2 -0.06 -0.01 0.04 -0.04 1.46 1.39 1pjwA9 LYS 107 HG3 -0.06 0.04 0.16 -0.04 1.46 1.56 1pjwA9 LYS 107 HD2 0.08 0.02 0.04 -0.04 1.69 1.79 1pjwA9 LYS 107 HD3 -0.07 0.04 0.02 -0.04 1.68 1.63 1pjwA9 LYS 107 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.92 1pjwA9 LYS 107 HE3 -0.01 0.02 0.02 -0.04 2.99 2.99 1pjwA9 ALA 108 H -0.21 0.02 -0.63 -0.55 8.40 7.03 1pjwA9 ALA 108 HA -0.05 0.10 0.40 -0.75 4.34 4.04 1pjwA9 ALA 108 HB3 -0.05 0.01 -0.24 -0.04 1.41 1.09 1pjwA9 GLY 109 H -0.01 0.30 0.17 -0.55 8.43 8.34 1pjwA9 GLY 109 HA2 -0.00 0.05 0.65 -0.51 4.01 4.19 1pjwA9 GLY 109 HA3 -0.02 0.07 0.28 -0.51 4.01 3.83 1pjwA9 SER 110 H -0.01 -0.00 0.14 -0.55 8.46 8.04 1pjwA9 SER 110 HA -0.01 0.13 0.48 -0.75 4.49 4.33 1pjwA9 SER 110 HB2 -0.01 0.00 -0.63 -0.04 3.95 3.27 1pjwA9 SER 110 HB3 -0.01 -0.00 -0.11 -0.04 3.93 3.77 1pjwA9 THR 111 H -0.01 0.02 0.09 -0.55 8.28 7.83 1pjwA9 THR 111 HA -0.01 0.12 0.22 -0.75 4.39 3.97 1pjwA9 THR 111 HB -0.01 -0.03 0.12 -0.04 4.32 4.36 1pjwA9 THR 111 HG23 -0.01 0.02 0.05 -0.04 1.22 1.25