============================================================================= 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 6.179 15.416 13.549 -99.200 -91.000 PHE 17 1.000 -1.824 8.022 -0.449 -99.200 -91.000 PHE 19 1.000 -6.924 5.434 -4.437 -99.200 -91.000 HIS 28 0.900 3.827 -16.893 2.393 -99.200 -91.000 TYR 37 0.840 1.204 14.414 -0.589 -99.200 -91.000 PHE 69 1.000 2.999 8.801 9.264 -99.200 -91.000 PHE 87 1.000 -3.163 -14.873 4.370 -99.200 -91.000 TYR 91 0.840 -14.312 -3.429 -0.107 -99.200 -91.000 HIS 103 0.900 -10.475 3.563 -5.142 -99.200 -91.000 HIS 104 0.900 -14.302 -1.368 -5.678 -99.200 -91.000 TRP 105 1.040 -6.241 -5.804 -4.141 -99.200 -91.000 TRP6 105 1.020 -5.926 -5.908 -6.515 -99.200 -91.000 HIS 106 0.900 -13.403 -9.070 -6.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjwA12 ASP 1 HA 0.01 -0.11 0.22 -0.75 4.63 4.00 1pjwA12 ASP 1 HB2 0.01 -0.02 0.06 -0.04 2.71 2.71 1pjwA12 ASP 1 HB3 0.01 0.06 -0.06 -0.04 2.70 2.67 1pjwA12 LYS 2 H 0.01 0.04 0.10 -0.55 8.42 8.02 1pjwA12 LYS 2 HA 0.01 0.21 0.81 -0.75 4.32 4.60 1pjwA12 LYS 2 HB2 0.01 -0.04 0.04 -0.04 1.87 1.84 1pjwA12 LYS 2 HB3 0.01 -0.01 0.03 -0.04 1.79 1.79 1pjwA12 LYS 2 HG2 0.01 0.04 -0.02 -0.04 1.46 1.44 1pjwA12 LYS 2 HG3 0.01 0.01 -0.23 -0.04 1.46 1.20 1pjwA12 LYS 2 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 1pjwA12 LYS 2 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 1pjwA12 LYS 2 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1pjwA12 LYS 2 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1pjwA12 LEU 3 H 0.01 0.17 0.12 -0.55 8.37 8.13 1pjwA12 LEU 3 HA 0.02 0.15 0.92 -0.75 4.35 4.69 1pjwA12 LEU 3 HB2 0.02 -0.00 0.02 -0.04 1.64 1.64 1pjwA12 LEU 3 HB3 0.02 -0.00 0.13 -0.04 1.64 1.75 1pjwA12 LEU 3 HG 0.04 -0.00 0.09 -0.04 1.64 1.72 1pjwA12 LEU 3 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.88 1pjwA12 LEU 3 HD23 0.04 0.00 -0.04 -0.04 0.89 0.84 1pjwA12 ALA 4 H 0.03 0.14 0.12 -0.55 8.40 8.13 1pjwA12 ALA 4 HA 0.02 0.10 0.54 -0.75 4.34 4.25 1pjwA12 ALA 4 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1pjwA12 LEU 5 H 0.03 0.14 0.09 -0.55 8.37 8.09 1pjwA12 LEU 5 HA 0.07 0.21 0.83 -0.75 4.35 4.70 1pjwA12 LEU 5 HB2 0.06 0.01 0.16 -0.04 1.64 1.83 1pjwA12 LEU 5 HB3 0.04 0.04 0.07 -0.04 1.64 1.75 1pjwA12 LEU 5 HG 0.03 -0.04 0.23 -0.04 1.64 1.82 1pjwA12 LEU 5 HD13 0.02 0.00 0.13 -0.04 0.93 1.03 1pjwA12 LEU 5 HD23 0.02 0.01 0.09 -0.04 0.89 0.97 1pjwA12 LYS 6 H 0.08 0.23 -0.05 -0.55 8.42 8.12 1pjwA12 LYS 6 HA 0.06 0.21 0.77 -0.75 4.32 4.61 1pjwA12 LYS 6 HB2 0.05 -0.01 0.01 -0.04 1.87 1.89 1pjwA12 LYS 6 HB3 0.04 -0.02 0.10 -0.04 1.79 1.86 1pjwA12 LYS 6 HG2 0.03 0.06 -0.20 -0.04 1.46 1.32 1pjwA12 LYS 6 HG3 0.04 -0.04 -0.27 -0.04 1.46 1.15 1pjwA12 LYS 6 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 1pjwA12 LYS 6 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1pjwA12 LYS 6 HE2 0.02 -0.07 -0.06 -0.04 2.99 2.84 1pjwA12 LYS 6 HE3 0.02 0.03 -0.02 -0.04 2.99 2.97 1pjwA12 GLY 7 H 0.06 0.14 0.07 -0.55 8.43 8.15 1pjwA12 GLY 7 HA2 0.16 0.21 0.59 -0.51 4.01 4.45 1pjwA12 GLY 7 HA3 0.09 -0.00 0.34 -0.51 4.01 3.93 1pjwA12 THR 8 H 0.08 0.07 -0.79 -0.55 8.28 7.10 1pjwA12 THR 8 HA -0.04 -0.06 0.32 -0.75 4.39 3.86 1pjwA12 THR 8 HB -0.21 0.17 -0.05 -0.04 4.32 4.19 1pjwA12 THR 8 HG23 -0.05 -0.02 0.02 -0.04 1.22 1.14 1pjwA12 THR 9 H -0.12 -0.01 0.16 -0.55 8.28 7.76 1pjwA12 THR 9 HA -0.07 0.05 0.36 -0.75 4.39 3.98 1pjwA12 THR 9 HB -0.20 -0.01 -0.02 -0.04 4.32 4.05 1pjwA12 THR 9 HG23 -0.06 0.00 0.06 -0.04 1.22 1.18 1pjwA12 TYR 10 H -0.02 0.19 0.21 -0.55 8.29 8.12 1pjwA12 TYR 10 HA -0.07 0.03 0.37 -0.75 4.56 4.14 1pjwA12 TYR 10 HB2 -0.17 0.09 -0.47 -0.04 3.06 2.47 1pjwA12 TYR 10 HB3 -0.18 -0.07 -0.15 -0.04 2.98 2.55 1pjwA12 TYR 10 HD2 -0.09 -0.02 -0.02 -0.04 7.15 6.97 1pjwA12 TYR 10 HE2 -0.04 -0.06 -0.01 -0.04 6.85 6.69 1pjwA12 GLY 11 H 0.17 0.18 0.08 -0.55 8.43 8.31 1pjwA12 GLY 11 HA2 0.01 0.09 0.63 -0.51 4.01 4.23 1pjwA12 GLY 11 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 1pjwA12 MET 12 H -0.03 0.24 0.18 -0.55 8.47 8.32 1pjwA12 MET 12 HA -0.12 -0.15 0.60 -0.75 4.52 4.09 1pjwA12 MET 12 HB2 -0.03 -0.03 0.19 -0.04 2.15 2.24 1pjwA12 MET 12 HB3 -0.05 0.12 0.01 -0.04 2.03 2.06 1pjwA12 MET 12 HG2 -0.14 -0.01 -0.10 -0.04 2.63 2.34 1pjwA12 MET 12 HG3 -0.05 0.12 -0.01 -0.04 2.56 2.58 1pjwA12 MET 12 HE3 -0.01 0.04 0.10 -0.04 2.10 2.19 1pjwA12 CYS 13 H -0.07 0.08 0.07 -0.55 8.50 8.04 1pjwA12 CYS 13 HA -0.01 0.09 0.70 -0.75 4.58 4.61 1pjwA12 CYS 13 HB2 0.01 -0.04 -0.01 -0.04 2.97 2.90 1pjwA12 CYS 13 HB3 -0.01 0.02 -0.46 -0.04 2.97 2.48 1pjwA12 THR 14 H -0.02 0.20 -0.02 -0.55 8.28 7.89 1pjwA12 THR 14 HA 0.20 0.12 0.45 -0.75 4.39 4.41 1pjwA12 THR 14 HB -0.20 -0.02 0.05 -0.04 4.32 4.11 1pjwA12 THR 14 HG23 -0.34 -0.01 -0.04 -0.04 1.22 0.80 1pjwA12 GLU 15 H 0.05 0.14 0.02 -0.55 8.60 8.27 1pjwA12 GLU 15 HA -0.01 0.25 0.46 -0.75 4.29 4.24 1pjwA12 GLU 15 HB2 0.02 0.02 0.19 -0.04 2.09 2.27 1pjwA12 GLU 15 HB3 0.01 0.01 0.22 -0.04 1.99 2.19 1pjwA12 GLU 15 HG2 0.04 -0.08 -0.06 -0.04 2.34 2.20 1pjwA12 GLU 15 HG3 0.02 0.02 -0.04 -0.04 2.34 2.31 1pjwA12 LYS 16 H 0.17 0.17 -1.16 -0.55 8.42 7.04 1pjwA12 LYS 16 HA 0.04 0.23 0.79 -0.75 4.32 4.63 1pjwA12 LYS 16 HB2 0.02 -0.14 -0.44 -0.04 1.87 1.28 1pjwA12 LYS 16 HB3 -0.05 0.11 -0.00 -0.04 1.79 1.81 1pjwA12 LYS 16 HG2 0.04 -0.12 -0.96 -0.04 1.46 0.37 1pjwA12 LYS 16 HG3 0.01 -0.17 -0.13 -0.04 1.46 1.13 1pjwA12 LYS 16 HD2 -0.04 0.04 0.06 -0.04 1.69 1.71 1pjwA12 LYS 16 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.58 1pjwA12 LYS 16 HE2 -0.04 -0.26 0.12 -0.04 2.99 2.77 1pjwA12 LYS 16 HE3 -0.06 0.06 0.09 -0.04 2.99 3.04 1pjwA12 PHE 17 H 0.13 0.17 -0.16 -0.55 8.34 7.92 1pjwA12 PHE 17 HA -0.07 0.14 0.56 -0.75 4.62 4.50 1pjwA12 PHE 17 HB2 -0.12 0.04 0.02 -0.04 3.15 3.05 1pjwA12 PHE 17 HB3 -0.45 -0.05 -0.15 -0.04 3.06 2.37 1pjwA12 PHE 17 HD2 0.01 -0.01 -0.20 -0.04 7.28 7.04 1pjwA12 PHE 17 HE2 -0.03 -0.00 -0.13 -0.04 7.38 7.18 1pjwA12 PHE 17 HZ -0.04 -0.00 -0.13 -0.04 7.32 7.11 1pjwA12 SER 18 H -0.46 0.19 -0.06 -0.55 8.46 7.59 1pjwA12 SER 18 HA -0.39 0.18 0.87 -0.75 4.49 4.41 1pjwA12 SER 18 HB2 -0.18 0.11 0.28 -0.04 3.95 4.11 1pjwA12 SER 18 HB3 -0.13 -0.01 0.01 -0.04 3.93 3.75 1pjwA12 PHE 19 H -0.96 0.20 -0.03 -0.55 8.34 7.00 1pjwA12 PHE 19 HA -0.10 0.02 0.35 -0.75 4.62 4.13 1pjwA12 PHE 19 HB2 0.08 0.02 0.12 -0.04 3.15 3.33 1pjwA12 PHE 19 HB3 0.04 0.04 -0.05 -0.04 3.06 3.05 1pjwA12 PHE 19 HD2 0.04 0.03 -0.05 -0.04 7.28 7.25 1pjwA12 PHE 19 HE2 -0.16 0.01 -0.10 -0.04 7.38 7.08 1pjwA12 PHE 19 HZ -0.23 -0.01 -0.11 -0.04 7.32 6.93 1pjwA12 ALA 20 H -0.06 0.42 0.66 -0.55 8.40 8.87 1pjwA12 ALA 20 HA 0.00 0.05 0.59 -0.75 4.34 4.22 1pjwA12 ALA 20 HB3 -0.06 -0.04 0.10 -0.04 1.41 1.38 1pjwA12 LYS 21 H -0.02 0.31 0.18 -0.55 8.42 8.34 1pjwA12 LYS 21 HA -0.03 0.13 0.79 -0.75 4.32 4.47 1pjwA12 LYS 21 HB2 -0.07 -0.16 0.09 -0.04 1.87 1.69 1pjwA12 LYS 21 HB3 -0.06 0.03 0.08 -0.04 1.79 1.80 1pjwA12 LYS 21 HG2 -0.03 0.33 -0.78 -0.04 1.46 0.95 1pjwA12 LYS 21 HG3 -0.05 -0.02 -0.18 -0.04 1.46 1.17 1pjwA12 LYS 21 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 1pjwA12 LYS 21 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.52 1pjwA12 LYS 21 HE2 -0.03 0.04 0.04 -0.04 2.99 3.00 1pjwA12 LYS 21 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.91 1pjwA12 ASN 22 H -0.10 0.10 0.09 -0.55 8.53 8.08 1pjwA12 ASN 22 HA -0.29 0.04 0.39 -0.75 4.76 4.14 1pjwA12 ASN 22 HB2 -1.19 0.07 0.02 -0.04 2.88 1.74 1pjwA12 ASN 22 HB3 -0.08 -0.02 0.07 -0.04 2.79 2.73 1pjwA12 ASN 22 HD21 0.27 0.01 -0.01 -0.04 7.03 7.26 1pjwA12 ASN 22 HD22 0.09 -0.01 -0.02 -0.04 7.74 7.76 1pjwA12 PRO 23 HA -0.34 0.28 0.42 -0.51 4.44 4.29 1pjwA12 PRO 23 HB2 -0.47 0.02 -0.10 -0.04 2.28 1.69 1pjwA12 PRO 23 HB3 -0.33 0.00 -0.04 -0.04 2.02 1.61 1pjwA12 PRO 23 HG2 -3.14 0.01 0.10 -0.04 2.03 -1.04 1pjwA12 PRO 23 HG3 -0.62 0.02 0.06 -0.04 2.03 1.44 1pjwA12 PRO 23 HD2 -1.65 0.04 0.19 -0.04 3.68 2.22 1pjwA12 PRO 23 HD3 -0.49 0.12 0.17 -0.04 3.65 3.40 1pjwA12 ALA 24 H -0.19 0.60 0.34 -0.55 8.40 8.61 1pjwA12 ALA 24 HA -0.02 0.14 0.91 -0.75 4.34 4.62 1pjwA12 ALA 24 HB3 -0.06 0.03 -0.01 -0.04 1.41 1.33 1pjwA12 ASP 25 H 0.06 0.14 0.17 -0.55 8.40 8.23 1pjwA12 ASP 25 HA 0.03 0.37 0.88 -0.75 4.63 5.16 1pjwA12 ASP 25 HB2 0.04 0.00 0.09 -0.04 2.71 2.80 1pjwA12 ASP 25 HB3 0.09 -0.00 0.07 -0.04 2.70 2.82 1pjwA12 THR 26 H 0.02 0.58 0.34 -0.55 8.28 8.66 1pjwA12 THR 26 HA 0.00 0.18 0.80 -0.75 4.39 4.62 1pjwA12 THR 26 HB 0.01 -0.02 -0.01 -0.04 4.32 4.25 1pjwA12 THR 26 HG23 -0.00 0.00 0.00 -0.04 1.22 1.18 1pjwA12 GLY 27 H 0.01 0.06 -0.05 -0.55 8.43 7.91 1pjwA12 GLY 27 HA2 -0.01 0.12 0.35 -0.51 4.01 3.97 1pjwA12 GLY 27 HA3 0.03 0.02 0.36 -0.51 4.01 3.91 1pjwA12 HIS 28 H 0.12 0.22 0.03 -0.55 8.41 8.24 1pjwA12 HIS 28 HA 0.04 0.17 0.90 -0.75 4.63 4.98 1pjwA12 HIS 28 HB2 0.02 -0.03 0.08 -0.04 3.26 3.29 1pjwA12 HIS 28 HB3 0.03 0.05 0.18 -0.04 3.20 3.42 1pjwA12 HIS 28 HD2 0.02 0.00 -0.02 -0.04 6.97 6.93 1pjwA12 HIS 28 HE1 -0.04 -0.00 -0.01 -0.04 7.75 7.65 1pjwA12 GLY 29 H 0.17 0.19 0.04 -0.55 8.43 8.29 1pjwA12 GLY 29 HA2 0.19 0.10 0.26 -0.51 4.01 4.05 1pjwA12 GLY 29 HA3 0.15 0.17 0.65 -0.51 4.01 4.47 1pjwA12 THR 30 H 0.09 -0.00 -0.20 -0.55 8.28 7.61 1pjwA12 THR 30 HA 0.04 0.24 0.80 -0.75 4.39 4.71 1pjwA12 THR 30 HB 0.02 0.03 -0.08 -0.04 4.32 4.25 1pjwA12 THR 30 HG23 0.04 0.05 -0.35 -0.04 1.22 0.92 1pjwA12 VAL 31 H 0.02 0.60 0.20 -0.55 8.24 8.52 1pjwA12 VAL 31 HA -0.00 0.36 0.97 -0.75 4.13 4.70 1pjwA12 VAL 31 HB 0.01 0.07 0.24 -0.04 2.12 2.40 1pjwA12 VAL 31 HG13 -0.07 -0.01 -0.27 -0.04 0.97 0.57 1pjwA12 VAL 31 HG23 0.08 -0.03 -0.22 -0.04 0.95 0.74 1pjwA12 VAL 32 H -0.04 0.63 0.34 -0.55 8.24 8.62 1pjwA12 VAL 32 HA -0.04 0.24 0.91 -0.75 4.13 4.49 1pjwA12 VAL 32 HB -0.04 0.02 -0.01 -0.04 2.12 2.05 1pjwA12 VAL 32 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.82 1pjwA12 VAL 32 HG23 -0.04 -0.03 0.10 -0.04 0.95 0.93 1pjwA12 ILE 33 H -0.05 0.67 0.32 -0.55 8.25 8.63 1pjwA12 ILE 33 HA -0.12 0.24 0.68 -0.75 4.18 4.23 1pjwA12 ILE 33 HB -0.10 -0.03 -0.39 -0.04 1.89 1.33 1pjwA12 ILE 33 HG12 -0.17 0.10 -0.23 -0.04 1.49 1.15 1pjwA12 ILE 33 HG13 -0.05 -0.09 -0.14 -0.04 1.21 0.89 1pjwA12 ILE 33 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 1pjwA12 ILE 33 HD13 -0.03 -0.04 -0.27 -0.04 0.88 0.50 1pjwA12 GLU 34 H -0.08 0.26 0.11 -0.55 8.60 8.34 1pjwA12 GLU 34 HA -0.09 0.32 1.14 -0.75 4.29 4.90 1pjwA12 GLU 34 HB2 -0.06 -0.06 -0.02 -0.04 2.09 1.91 1pjwA12 GLU 34 HB3 -0.06 -0.10 0.12 -0.04 1.99 1.90 1pjwA12 GLU 34 HG2 -0.07 0.01 -0.28 -0.04 2.34 1.96 1pjwA12 GLU 34 HG3 -0.06 -0.01 -0.20 -0.04 2.34 2.03 1pjwA12 LEU 35 H -0.21 0.38 0.11 -0.55 8.37 8.11 1pjwA12 LEU 35 HA -0.23 0.19 1.15 -0.75 4.35 4.70 1pjwA12 LEU 35 HB2 -1.12 -0.00 -0.14 -0.04 1.64 0.34 1pjwA12 LEU 35 HB3 -0.68 -0.07 -0.41 -0.04 1.64 0.44 1pjwA12 LEU 35 HG -0.14 0.01 -0.78 -0.04 1.64 0.68 1pjwA12 LEU 35 HD13 -0.21 0.04 -0.28 -0.04 0.93 0.44 1pjwA12 LEU 35 HD23 -0.02 0.00 -0.25 -0.04 0.89 0.59 1pjwA12 SER 36 H -0.22 0.49 0.29 -0.55 8.46 8.47 1pjwA12 SER 36 HA -0.10 0.32 0.28 -0.75 4.49 4.24 1pjwA12 SER 36 HB2 -0.09 0.07 -0.18 -0.04 3.95 3.70 1pjwA12 SER 36 HB3 -0.08 -0.08 -0.23 -0.04 3.93 3.50 1pjwA12 TYR 37 H 0.06 0.44 0.14 -0.55 8.29 8.38 1pjwA12 TYR 37 HA 0.06 0.23 0.76 -0.75 4.56 4.86 1pjwA12 TYR 37 HB2 0.20 -0.09 0.07 -0.04 3.06 3.20 1pjwA12 TYR 37 HB3 0.03 0.39 0.40 -0.04 2.98 3.76 1pjwA12 TYR 37 HD2 0.10 0.09 -0.18 -0.04 7.15 7.12 1pjwA12 TYR 37 HE2 0.02 -0.03 -0.07 -0.04 6.85 6.73 1pjwA12 SER 38 H -0.10 0.65 0.14 -0.55 8.46 8.60 1pjwA12 SER 38 HA -0.31 0.18 0.67 -0.75 4.49 4.29 1pjwA12 SER 38 HB2 -0.11 0.05 0.00 -0.04 3.95 3.85 1pjwA12 SER 38 HB3 -0.11 -0.06 0.21 -0.04 3.93 3.93 1pjwA12 GLY 39 H -1.32 0.43 -0.20 -0.55 8.43 6.79 1pjwA12 GLY 39 HA2 -0.15 0.14 0.88 -0.51 4.01 4.37 1pjwA12 GLY 39 HA3 -0.27 0.06 0.23 -0.51 4.01 3.52 1pjwA12 SER 40 H -0.06 0.20 0.09 -0.55 8.46 8.15 1pjwA12 SER 40 HA -0.05 0.13 0.45 -0.75 4.49 4.26 1pjwA12 SER 40 HB2 -0.03 0.02 0.13 -0.04 3.95 4.03 1pjwA12 SER 40 HB3 -0.04 0.01 0.09 -0.04 3.93 3.95 1pjwA12 ASP 41 H 0.05 -0.01 -0.74 -0.55 8.40 7.16 1pjwA12 ASP 41 HA 0.03 0.13 0.63 -0.75 4.63 4.66 1pjwA12 ASP 41 HB2 0.08 -0.14 -0.06 -0.04 2.71 2.55 1pjwA12 ASP 41 HB3 0.08 0.16 -0.15 -0.04 2.70 2.75 1pjwA12 GLY 42 H 0.09 0.18 -0.27 -0.55 8.43 7.88 1pjwA12 GLY 42 HA2 0.12 -0.02 0.29 -0.51 4.01 3.89 1pjwA12 GLY 42 HA3 0.07 0.11 0.59 -0.51 4.01 4.26 1pjwA12 PRO 43 HA -0.03 0.27 0.57 -0.51 4.44 4.74 1pjwA12 PRO 43 HB2 -0.07 -0.05 -0.05 -0.04 2.28 2.07 1pjwA12 PRO 43 HB3 -0.01 -0.11 0.30 -0.04 2.02 2.15 1pjwA12 PRO 43 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 1pjwA12 PRO 43 HG3 -0.01 -0.03 -0.02 -0.04 2.03 1.92 1pjwA12 PRO 43 HD2 0.03 0.21 0.30 -0.04 3.68 4.17 1pjwA12 PRO 43 HD3 0.04 0.09 0.17 -0.04 3.65 3.90 1pjwA12 CYS 44 H -0.16 0.11 0.06 -0.55 8.50 7.97 1pjwA12 CYS 44 HA -0.15 0.11 0.45 -0.75 4.58 4.24 1pjwA12 CYS 44 HB2 -0.03 0.06 -0.67 -0.04 2.97 2.29 1pjwA12 CYS 44 HB3 -0.10 0.09 -0.18 -0.04 2.97 2.73 1pjwA12 LYS 45 H -0.20 0.24 0.12 -0.55 8.42 8.02 1pjwA12 LYS 45 HA -0.14 0.04 0.48 -0.75 4.32 3.95 1pjwA12 LYS 45 HB2 -0.19 -0.13 0.09 -0.04 1.87 1.60 1pjwA12 LYS 45 HB3 -0.50 0.09 -0.10 -0.04 1.79 1.24 1pjwA12 LYS 45 HG2 -0.35 0.02 -0.17 -0.04 1.46 0.92 1pjwA12 LYS 45 HG3 -0.41 0.05 -0.23 -0.04 1.46 0.83 1pjwA12 LYS 45 HD2 -1.62 0.07 -0.16 -0.04 1.69 -0.05 1pjwA12 LYS 45 HD3 -1.58 -0.01 -0.19 -0.04 1.68 -0.15 1pjwA12 LYS 45 HE2 -0.47 -0.06 -0.23 -0.04 2.99 2.20 1pjwA12 LYS 45 HE3 -0.67 0.06 -0.16 -0.04 2.99 2.18 1pjwA12 ILE 46 H 0.26 0.44 0.45 -0.55 8.25 8.85 1pjwA12 ILE 46 HA -0.19 0.03 0.40 -0.75 4.18 3.67 1pjwA12 ILE 46 HB -0.17 0.04 0.23 -0.04 1.89 1.95 1pjwA12 ILE 46 HG12 -0.25 0.01 -0.01 -0.04 1.49 1.20 1pjwA12 ILE 46 HG13 -0.00 0.05 0.15 -0.04 1.21 1.36 1pjwA12 ILE 46 HG23 -1.00 -0.00 -0.08 -0.04 0.93 -0.19 1pjwA12 ILE 46 HD13 0.08 -0.02 -0.11 -0.04 0.88 0.79 1pjwA12 PRO 47 HA -0.01 0.12 0.42 -0.51 4.44 4.46 1pjwA12 PRO 47 HB2 -0.03 -0.08 0.09 -0.04 2.28 2.21 1pjwA12 PRO 47 HB3 -0.02 0.03 -0.02 -0.04 2.02 1.97 1pjwA12 PRO 47 HG2 -0.07 0.43 -0.04 -0.04 2.03 2.31 1pjwA12 PRO 47 HG3 -0.04 -0.05 -0.10 -0.04 2.03 1.80 1pjwA12 PRO 47 HD2 -0.19 0.16 0.03 -0.04 3.68 3.64 1pjwA12 PRO 47 HD3 -0.09 0.28 0.18 -0.04 3.65 3.98 1pjwA12 ILE 48 H -0.09 0.52 0.00 -0.55 8.25 8.13 1pjwA12 ILE 48 HA -0.05 0.19 1.00 -0.75 4.18 4.57 1pjwA12 ILE 48 HB -0.17 0.05 -0.05 -0.04 1.89 1.68 1pjwA12 ILE 48 HG12 -0.77 -0.03 -0.16 -0.04 1.49 0.49 1pjwA12 ILE 48 HG13 -0.13 -0.05 -0.09 -0.04 1.21 0.91 1pjwA12 ILE 48 HG23 0.09 -0.02 -0.27 -0.04 0.93 0.68 1pjwA12 ILE 48 HD13 -0.48 0.08 -0.60 -0.04 0.88 -0.17 1pjwA12 VAL 49 H 0.03 0.40 0.19 -0.55 8.24 8.31 1pjwA12 VAL 49 HA 0.02 0.19 0.87 -0.75 4.13 4.46 1pjwA12 VAL 49 HB 0.02 0.05 -0.15 -0.04 2.12 2.00 1pjwA12 VAL 49 HG13 0.05 -0.05 0.07 -0.04 0.97 1.00 1pjwA12 VAL 49 HG23 0.03 -0.01 -0.08 -0.04 0.95 0.84 1pjwA12 SER 50 H 0.03 0.23 -0.02 -0.55 8.46 8.16 1pjwA12 SER 50 HA 0.09 0.15 0.79 -0.75 4.49 4.76 1pjwA12 SER 50 HB2 0.03 -0.03 -0.04 -0.04 3.95 3.88 1pjwA12 SER 50 HB3 0.06 0.03 -0.07 -0.04 3.93 3.91 1pjwA12 VAL 51 H 0.11 0.50 0.07 -0.55 8.24 8.38 1pjwA12 VAL 51 HA 0.04 -0.19 1.00 -0.75 4.13 4.23 1pjwA12 VAL 51 HB 0.12 0.33 0.17 -0.04 2.12 2.70 1pjwA12 VAL 51 HG13 0.03 0.02 0.11 -0.04 0.97 1.09 1pjwA12 VAL 51 HG23 0.06 -0.00 -0.35 -0.04 0.95 0.61 1pjwA12 ALA 52 H 0.01 0.08 0.20 -0.55 8.40 8.14 1pjwA12 ALA 52 HA 0.04 0.21 0.58 -0.75 4.34 4.42 1pjwA12 ALA 52 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 1pjwA12 SER 53 H -0.06 0.99 -0.06 -0.55 8.46 8.78 1pjwA12 SER 53 HA -1.26 0.03 0.28 -0.75 4.49 2.79 1pjwA12 SER 53 HB2 0.01 -0.08 -0.39 -0.04 3.95 3.45 1pjwA12 SER 53 HB3 -0.13 0.03 0.02 -0.04 3.93 3.81 1pjwA12 LEU 54 H -0.74 0.30 0.08 -0.55 8.37 7.47 1pjwA12 LEU 54 HA -0.21 0.01 0.34 -0.75 4.35 3.74 1pjwA12 LEU 54 HB2 -0.16 0.09 -0.93 -0.04 1.64 0.60 1pjwA12 LEU 54 HB3 -0.09 -0.13 -0.02 -0.04 1.64 1.35 1pjwA12 LEU 54 HG -0.06 -0.05 -0.02 -0.04 1.64 1.47 1pjwA12 LEU 54 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.75 1pjwA12 LEU 54 HD23 -0.10 -0.04 0.11 -0.04 0.89 0.82 1pjwA12 ASN 55 H -0.08 0.16 0.06 -0.55 8.53 8.12 1pjwA12 ASN 55 HA 0.01 0.10 0.59 -0.75 4.76 4.70 1pjwA12 ASN 55 HB2 -0.00 0.09 0.13 -0.04 2.88 3.06 1pjwA12 ASN 55 HB3 0.02 -0.12 0.03 -0.04 2.79 2.67 1pjwA12 ASN 55 HD21 -0.01 0.05 -0.01 -0.04 7.03 7.01 1pjwA12 ASN 55 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.67 1pjwA12 ASP 56 H 0.05 0.08 0.17 -0.55 8.40 8.15 1pjwA12 ASP 56 HA 0.15 0.24 0.75 -0.75 4.63 5.01 1pjwA12 ASP 56 HB2 0.06 -0.04 0.07 -0.04 2.71 2.77 1pjwA12 ASP 56 HB3 0.08 0.04 0.02 -0.04 2.70 2.79 1pjwA12 MET 57 H 0.04 -0.04 0.02 -0.55 8.47 7.95 1pjwA12 MET 57 HA 0.04 0.26 0.78 -0.75 4.52 4.84 1pjwA12 MET 57 HB2 0.03 -0.05 -0.08 -0.04 2.15 2.01 1pjwA12 MET 57 HB3 0.02 -0.00 0.12 -0.04 2.03 2.13 1pjwA12 MET 57 HG2 0.03 0.04 0.10 -0.04 2.63 2.76 1pjwA12 MET 57 HG3 0.03 0.02 0.01 -0.04 2.56 2.57 1pjwA12 MET 57 HE3 0.02 0.01 0.05 -0.04 2.10 2.13 1pjwA12 THR 58 H 0.04 0.16 -0.41 -0.55 8.28 7.52 1pjwA12 THR 58 HA 0.02 0.27 0.85 -0.75 4.39 4.76 1pjwA12 THR 58 HB 0.01 -0.05 0.09 -0.04 4.32 4.32 1pjwA12 THR 58 HG23 0.00 0.03 -0.03 -0.04 1.22 1.18 1pjwA12 PRO 59 HA 0.03 -0.01 0.37 -0.51 4.44 4.32 1pjwA12 PRO 59 HB2 0.01 0.10 -0.04 -0.04 2.28 2.31 1pjwA12 PRO 59 HB3 0.02 -0.00 -0.00 -0.04 2.02 2.00 1pjwA12 PRO 59 HG2 0.01 0.05 0.11 -0.04 2.03 2.15 1pjwA12 PRO 59 HG3 0.02 0.05 0.02 -0.04 2.03 2.08 1pjwA12 PRO 59 HD2 0.01 0.12 0.17 -0.04 3.68 3.94 1pjwA12 PRO 59 HD3 0.02 0.16 -0.11 -0.04 3.65 3.68 1pjwA12 VAL 60 H 0.02 -0.03 0.29 -0.55 8.24 7.97 1pjwA12 VAL 60 HA -0.01 0.19 0.87 -0.75 4.13 4.43 1pjwA12 VAL 60 HB -0.02 0.00 0.06 -0.04 2.12 2.12 1pjwA12 VAL 60 HG13 -0.01 0.00 -0.31 -0.04 0.97 0.61 1pjwA12 VAL 60 HG23 -0.00 0.02 0.22 -0.04 0.95 1.15 1pjwA12 GLY 61 H 0.02 -0.03 0.44 -0.55 8.43 8.31 1pjwA12 GLY 61 HA2 -0.01 0.05 0.51 -0.51 4.01 4.05 1pjwA12 GLY 61 HA3 0.02 0.11 0.40 -0.51 4.01 4.02 1pjwA12 ARG 62 H 0.00 0.13 -0.03 -0.55 8.46 8.00 1pjwA12 ARG 62 HA -0.01 0.17 0.79 -0.75 4.34 4.54 1pjwA12 ARG 62 HB2 -0.01 -0.02 -0.06 -0.04 1.90 1.77 1pjwA12 ARG 62 HB3 -0.01 0.02 0.02 -0.04 1.80 1.79 1pjwA12 ARG 62 HG2 -0.01 0.29 -0.71 -0.04 1.67 1.19 1pjwA12 ARG 62 HG3 -0.02 0.02 -0.22 -0.04 1.67 1.41 1pjwA12 ARG 62 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1pjwA12 ARG 62 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1pjwA12 LEU 63 H -0.02 0.20 0.12 -0.55 8.37 8.12 1pjwA12 LEU 63 HA -0.02 0.07 0.90 -0.75 4.35 4.55 1pjwA12 LEU 63 HB2 -0.07 -0.03 0.20 -0.04 1.64 1.70 1pjwA12 LEU 63 HB3 -0.07 0.21 0.04 -0.04 1.64 1.77 1pjwA12 LEU 63 HG -0.02 -0.06 -0.12 -0.04 1.64 1.39 1pjwA12 LEU 63 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.86 1pjwA12 LEU 63 HD23 -0.08 0.03 -0.01 -0.04 0.89 0.79 1pjwA12 VAL 64 H -0.01 0.15 0.16 -0.55 8.24 7.99 1pjwA12 VAL 64 HA -0.01 0.08 0.46 -0.75 4.13 3.91 1pjwA12 VAL 64 HB 0.01 0.02 -0.05 -0.04 2.12 2.06 1pjwA12 VAL 64 HG13 -0.00 0.02 -0.28 -0.04 0.97 0.66 1pjwA12 VAL 64 HG23 0.01 0.00 -0.06 -0.04 0.95 0.85 1pjwA12 THR 65 H -0.02 0.17 0.00 -0.55 8.28 7.88 1pjwA12 THR 65 HA -0.02 0.06 0.52 -0.75 4.39 4.19 1pjwA12 THR 65 HB -0.02 -0.09 0.10 -0.04 4.32 4.27 1pjwA12 THR 65 HG23 -0.04 0.14 0.00 -0.04 1.22 1.28 1pjwA12 VAL 66 H -0.03 0.01 0.14 -0.55 8.24 7.80 1pjwA12 VAL 66 HA -0.05 0.00 0.34 -0.75 4.13 3.67 1pjwA12 VAL 66 HB -0.05 0.03 0.10 -0.04 2.12 2.15 1pjwA12 VAL 66 HG13 -0.03 -0.00 0.11 -0.04 0.97 1.00 1pjwA12 VAL 66 HG23 -0.01 -0.01 0.13 -0.04 0.95 1.02 1pjwA12 ASN 67 H -0.14 0.02 0.16 -0.55 8.53 8.02 1pjwA12 ASN 67 HA -0.37 0.09 0.37 -0.75 4.76 4.10 1pjwA12 ASN 67 HB2 -0.52 -0.06 0.04 -0.04 2.88 2.29 1pjwA12 ASN 67 HB3 -1.82 0.04 -0.01 -0.04 2.79 0.96 1pjwA12 ASN 67 HD21 -0.07 0.02 0.00 -0.04 7.03 6.94 1pjwA12 ASN 67 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.68 1pjwA12 PRO 68 HA -0.17 0.11 0.42 -0.51 4.44 4.28 1pjwA12 PRO 68 HB2 -0.13 0.02 0.30 -0.04 2.28 2.43 1pjwA12 PRO 68 HB3 -0.11 -0.01 0.12 -0.04 2.02 1.98 1pjwA12 PRO 68 HG2 -0.20 0.10 0.16 -0.04 2.03 2.05 1pjwA12 PRO 68 HG3 -0.15 0.06 0.15 -0.04 2.03 2.05 1pjwA12 PRO 68 HD2 -0.80 0.06 0.15 -0.04 3.68 3.05 1pjwA12 PRO 68 HD3 -0.31 0.14 0.21 -0.04 3.65 3.64 1pjwA12 PHE 69 H -0.21 0.75 0.02 -0.55 8.34 8.35 1pjwA12 PHE 69 HA -0.12 0.09 1.03 -0.75 4.62 4.86 1pjwA12 PHE 69 HB2 -0.07 0.03 0.03 -0.04 3.15 3.10 1pjwA12 PHE 69 HB3 -0.11 -0.01 -0.15 -0.04 3.06 2.76 1pjwA12 PHE 69 HD2 -0.07 0.04 -0.12 -0.04 7.28 7.10 1pjwA12 PHE 69 HE2 -0.03 0.07 -0.15 -0.04 7.38 7.24 1pjwA12 PHE 69 HZ -0.01 0.02 -0.10 -0.04 7.32 7.19 1pjwA12 VAL 70 H -0.07 0.40 0.17 -0.55 8.24 8.19 1pjwA12 VAL 70 HA -0.01 0.14 0.62 -0.75 4.13 4.13 1pjwA12 VAL 70 HB -0.09 -0.03 0.29 -0.04 2.12 2.25 1pjwA12 VAL 70 HG13 -0.00 0.00 0.04 -0.04 0.97 0.97 1pjwA12 VAL 70 HG23 -0.69 -0.03 0.17 -0.04 0.95 0.36 1pjwA12 ALA 71 H 0.02 0.51 -0.38 -0.55 8.40 8.00 1pjwA12 ALA 71 HA -0.05 0.04 0.38 -0.75 4.34 3.95 1pjwA12 ALA 71 HB3 -0.03 0.02 0.10 -0.04 1.41 1.45 1pjwA12 THR 72 H 0.01 0.86 0.06 -0.55 8.28 8.66 1pjwA12 THR 72 HA 0.01 0.19 0.80 -0.75 4.39 4.63 1pjwA12 THR 72 HB 0.03 -0.14 -0.07 -0.04 4.32 4.10 1pjwA12 THR 72 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 1pjwA12 SER 73 H 0.02 0.19 0.17 -0.55 8.46 8.29 1pjwA12 SER 73 HA 0.03 0.20 0.63 -0.75 4.49 4.60 1pjwA12 SER 73 HB2 0.01 -0.02 0.13 -0.04 3.95 4.02 1pjwA12 SER 73 HB3 0.01 0.04 0.11 -0.04 3.93 4.05 1pjwA12 SER 74 H 0.03 0.02 -0.18 -0.55 8.46 7.78 1pjwA12 SER 74 HA 0.02 0.26 0.82 -0.75 4.49 4.84 1pjwA12 SER 74 HB2 0.01 -0.05 0.01 -0.04 3.95 3.88 1pjwA12 SER 74 HB3 0.01 0.03 0.03 -0.04 3.93 3.97 1pjwA12 ALA 75 H 0.07 0.24 -0.40 -0.55 8.40 7.77 1pjwA12 ALA 75 HA 0.07 0.09 0.49 -0.75 4.34 4.24 1pjwA12 ALA 75 HB3 0.11 0.02 0.11 -0.04 1.41 1.61 1pjwA12 ASN 76 H 0.06 0.02 -0.87 -0.55 8.53 7.19 1pjwA12 ASN 76 HA -0.07 0.51 0.71 -0.75 4.76 5.16 1pjwA12 ASN 76 HB2 -0.01 -0.04 0.00 -0.04 2.88 2.79 1pjwA12 ASN 76 HB3 -0.08 -0.04 0.14 -0.04 2.79 2.77 1pjwA12 ASN 76 HD21 -0.09 0.11 0.08 -0.04 7.03 7.09 1pjwA12 ASN 76 HD22 -0.10 -0.07 0.02 -0.04 7.74 7.55 1pjwA12 SER 77 H 0.03 0.08 -0.75 -0.55 8.46 7.28 1pjwA12 SER 77 HA -0.04 0.21 0.79 -0.75 4.49 4.70 1pjwA12 SER 77 HB2 -0.02 -0.07 0.07 -0.04 3.95 3.89 1pjwA12 SER 77 HB3 -0.01 0.01 -0.14 -0.04 3.93 3.74 1pjwA12 LYS 78 H -0.04 0.13 0.03 -0.55 8.42 7.99 1pjwA12 LYS 78 HA -0.09 -0.01 -0.06 -0.75 4.32 3.41 1pjwA12 LYS 78 HB2 -0.04 -0.03 0.15 -0.04 1.87 1.91 1pjwA12 LYS 78 HB3 -0.06 0.05 -0.02 -0.04 1.79 1.72 1pjwA12 LYS 78 HG2 -0.05 0.03 -0.02 -0.04 1.46 1.38 1pjwA12 LYS 78 HG3 -0.07 -0.05 -0.03 -0.04 1.46 1.28 1pjwA12 LYS 78 HD2 -0.04 0.01 0.02 -0.04 1.69 1.63 1pjwA12 LYS 78 HD3 -0.03 -0.02 0.05 -0.04 1.68 1.64 1pjwA12 LYS 78 HE2 -0.03 0.00 0.00 -0.04 2.99 2.93 1pjwA12 LYS 78 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 1pjwA12 VAL 79 H -0.08 0.49 0.49 -0.55 8.24 8.59 1pjwA12 VAL 79 HA -0.02 0.03 0.43 -0.75 4.13 3.81 1pjwA12 VAL 79 HB -0.01 -0.07 0.14 -0.04 2.12 2.14 1pjwA12 VAL 79 HG13 0.04 0.02 0.15 -0.04 0.97 1.14 1pjwA12 VAL 79 HG23 -0.09 -0.06 0.13 -0.04 0.95 0.89 1pjwA12 LEU 80 H -0.03 0.15 0.17 -0.55 8.37 8.11 1pjwA12 LEU 80 HA -0.06 0.22 1.08 -0.75 4.35 4.83 1pjwA12 LEU 80 HB2 -0.03 -0.03 -0.04 -0.04 1.64 1.51 1pjwA12 LEU 80 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.60 1pjwA12 LEU 80 HG -0.05 0.03 -0.09 -0.04 1.64 1.48 1pjwA12 LEU 80 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1pjwA12 LEU 80 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.65 1pjwA12 VAL 81 H -0.04 0.86 0.41 -0.55 8.24 8.91 1pjwA12 VAL 81 HA -0.01 0.19 0.91 -0.75 4.13 4.47 1pjwA12 VAL 81 HB 0.01 -0.02 -0.04 -0.04 2.12 2.03 1pjwA12 VAL 81 HG13 0.03 0.02 0.00 -0.04 0.97 0.98 1pjwA12 VAL 81 HG23 0.02 0.03 -0.25 -0.04 0.95 0.71 1pjwA12 GLU 82 H -0.02 0.23 0.19 -0.55 8.60 8.46 1pjwA12 GLU 82 HA -0.02 0.38 1.02 -0.75 4.29 4.91 1pjwA12 GLU 82 HB2 -0.02 0.01 -0.19 -0.04 2.09 1.85 1pjwA12 GLU 82 HB3 -0.01 -0.15 0.06 -0.04 1.99 1.84 1pjwA12 GLU 82 HG2 -0.00 -0.03 -0.13 -0.04 2.34 2.13 1pjwA12 GLU 82 HG3 -0.01 0.11 -0.17 -0.04 2.34 2.23 1pjwA12 MET 83 H -0.01 0.76 0.40 -0.55 8.47 9.07 1pjwA12 MET 83 HA -0.00 -0.04 1.18 -0.75 4.52 4.90 1pjwA12 MET 83 HB2 0.00 -0.02 -0.06 -0.04 2.15 2.04 1pjwA12 MET 83 HB3 0.02 0.00 -0.04 -0.04 2.03 1.97 1pjwA12 MET 83 HG2 0.02 -0.08 -0.18 -0.04 2.63 2.35 1pjwA12 MET 83 HG3 0.00 0.22 -0.19 -0.04 2.56 2.55 1pjwA12 MET 83 HE3 0.05 -0.01 -0.23 -0.04 2.10 1.86 1pjwA12 GLU 84 H 0.01 0.64 0.22 -0.55 8.60 8.92 1pjwA12 GLU 84 HA 0.04 0.11 0.79 -0.75 4.29 4.48 1pjwA12 GLU 84 HB2 0.02 -0.03 0.23 -0.04 2.09 2.27 1pjwA12 GLU 84 HB3 0.03 0.30 0.14 -0.04 1.99 2.42 1pjwA12 GLU 84 HG2 0.00 -0.15 -0.11 -0.04 2.34 2.04 1pjwA12 GLU 84 HG3 0.00 -0.03 -0.01 -0.04 2.34 2.26 1pjwA12 PRO 85 HA -0.01 0.01 0.48 -0.51 4.44 4.40 1pjwA12 PRO 85 HB2 0.06 0.22 -0.12 -0.04 2.28 2.39 1pjwA12 PRO 85 HB3 0.05 -0.07 -0.05 -0.04 2.02 1.91 1pjwA12 PRO 85 HG2 0.10 0.06 -0.16 -0.04 2.03 2.00 1pjwA12 PRO 85 HG3 0.08 -0.01 -0.13 -0.04 2.03 1.94 1pjwA12 PRO 85 HD2 0.06 0.14 -0.08 -0.04 3.68 3.76 1pjwA12 PRO 85 HD3 0.03 -0.06 -0.62 -0.04 3.65 2.97 1pjwA12 PRO 86 HA -0.55 0.04 0.42 -0.51 4.44 3.84 1pjwA12 PRO 86 HB2 -0.22 0.11 -0.00 -0.04 2.28 2.12 1pjwA12 PRO 86 HB3 -0.25 0.02 0.09 -0.04 2.02 1.84 1pjwA12 PRO 86 HG2 -0.06 0.06 0.01 -0.04 2.03 1.99 1pjwA12 PRO 86 HG3 -0.08 0.01 0.01 -0.04 2.03 1.93 1pjwA12 PRO 86 HD2 -0.02 0.03 0.09 -0.04 3.68 3.75 1pjwA12 PRO 86 HD3 -0.06 0.20 0.08 -0.04 3.65 3.83 1pjwA12 PHE 87 H -1.60 0.04 0.14 -0.55 8.34 6.36 1pjwA12 PHE 87 HA 0.04 0.00 0.35 -0.75 4.62 4.27 1pjwA12 PHE 87 HB2 0.01 -0.00 0.04 -0.04 3.15 3.16 1pjwA12 PHE 87 HB3 0.02 -0.02 0.10 -0.04 3.06 3.11 1pjwA12 PHE 87 HD2 0.04 0.02 0.04 -0.04 7.28 7.34 1pjwA12 PHE 87 HE2 0.06 0.00 0.01 -0.04 7.38 7.42 1pjwA12 PHE 87 HZ 0.05 0.02 0.01 -0.04 7.32 7.35 1pjwA12 GLY 88 H 0.14 0.02 0.14 -0.55 8.43 8.19 1pjwA12 GLY 88 HA2 -0.01 -0.11 0.39 -0.51 4.01 3.77 1pjwA12 GLY 88 HA3 0.02 0.23 0.89 -0.51 4.01 4.64 1pjwA12 ASP 89 H -0.10 0.01 0.20 -0.55 8.40 7.97 1pjwA12 ASP 89 HA -0.25 0.11 0.50 -0.75 4.63 4.24 1pjwA12 ASP 89 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.73 1pjwA12 ASP 89 HB3 0.01 0.15 0.04 -0.04 2.70 2.86 1pjwA12 SER 90 H 0.24 0.40 0.27 -0.55 8.46 8.83 1pjwA12 SER 90 HA 0.12 -0.20 0.92 -0.75 4.49 4.57 1pjwA12 SER 90 HB2 0.26 -0.07 -0.11 -0.04 3.95 3.98 1pjwA12 SER 90 HB3 0.16 0.01 -0.14 -0.04 3.93 3.92 1pjwA12 TYR 91 H 0.22 0.33 -0.49 -0.55 8.29 7.80 1pjwA12 TYR 91 HA 0.13 0.24 0.97 -0.75 4.56 5.15 1pjwA12 TYR 91 HB2 0.07 0.14 0.08 -0.04 3.06 3.31 1pjwA12 TYR 91 HB3 0.08 0.01 0.00 -0.04 2.98 3.04 1pjwA12 TYR 91 HD2 0.10 0.03 -0.47 -0.04 7.15 6.76 1pjwA12 TYR 91 HE2 0.09 0.02 -0.17 -0.04 6.85 6.74 1pjwA12 ILE 92 H 0.15 0.22 0.27 -0.55 8.25 8.34 1pjwA12 ILE 92 HA 0.12 0.15 0.87 -0.75 4.18 4.56 1pjwA12 ILE 92 HB 0.07 -0.07 0.15 -0.04 1.89 1.99 1pjwA12 ILE 92 HG12 0.10 -0.01 -0.08 -0.04 1.49 1.46 1pjwA12 ILE 92 HG13 0.12 -0.03 -0.09 -0.04 1.21 1.17 1pjwA12 ILE 92 HG23 0.17 0.00 -0.21 -0.04 0.93 0.86 1pjwA12 ILE 92 HD13 0.15 0.00 -0.06 -0.04 0.88 0.93 1pjwA12 VAL 93 H 0.09 0.52 0.31 -0.55 8.24 8.61 1pjwA12 VAL 93 HA 0.06 0.36 1.19 -0.75 4.13 4.99 1pjwA12 VAL 93 HB 0.06 -0.09 0.18 -0.04 2.12 2.23 1pjwA12 VAL 93 HG13 0.05 0.08 -0.20 -0.04 0.97 0.86 1pjwA12 VAL 93 HG23 0.09 -0.01 -0.37 -0.04 0.95 0.62 1pjwA12 VAL 94 H 0.11 0.30 0.11 -0.55 8.24 8.21 1pjwA12 VAL 94 HA -0.01 0.06 0.71 -0.75 4.13 4.14 1pjwA12 VAL 94 HB 0.14 -0.06 0.20 -0.04 2.12 2.36 1pjwA12 VAL 94 HG13 -0.07 0.04 -0.08 -0.04 0.97 0.82 1pjwA12 VAL 94 HG23 0.39 -0.02 -0.13 -0.04 0.95 1.14 1pjwA12 GLY 95 H -0.02 0.55 0.40 -0.55 8.43 8.81 1pjwA12 GLY 95 HA2 0.01 0.04 0.72 -0.51 4.01 4.27 1pjwA12 GLY 95 HA3 0.00 0.02 0.33 -0.51 4.01 3.85 1pjwA12 MET 96 H 0.00 0.14 0.12 -0.55 8.47 8.18 1pjwA12 MET 96 HA -0.01 0.09 0.59 -0.75 4.52 4.44 1pjwA12 MET 96 HB2 0.01 -0.06 0.20 -0.04 2.15 2.25 1pjwA12 MET 96 HB3 0.00 0.07 -0.08 -0.04 2.03 1.98 1pjwA12 MET 96 HG2 0.01 0.13 0.02 -0.04 2.63 2.74 1pjwA12 MET 96 HG3 0.01 -0.09 -0.03 -0.04 2.56 2.42 1pjwA12 MET 96 HE3 0.02 -0.03 -0.02 -0.04 2.10 2.03 1pjwA12 GLY 97 H 0.00 0.06 0.00 -0.55 8.43 7.95 1pjwA12 GLY 97 HA2 0.00 0.05 0.35 -0.51 4.01 3.90 1pjwA12 GLY 97 HA3 0.00 0.15 0.88 -0.51 4.01 4.54 1pjwA12 ASP 98 H 0.01 0.12 0.01 -0.55 8.40 8.00 1pjwA12 ASP 98 HA 0.01 0.19 0.79 -0.75 4.63 4.87 1pjwA12 ASP 98 HB2 0.01 -0.09 0.21 -0.04 2.71 2.80 1pjwA12 ASP 98 HB3 0.01 0.03 0.05 -0.04 2.70 2.75 1pjwA12 LYS 99 H 0.01 0.03 0.12 -0.55 8.42 8.02 1pjwA12 LYS 99 HA 0.02 0.12 0.54 -0.75 4.32 4.25 1pjwA12 LYS 99 HB2 0.02 -0.06 0.14 -0.04 1.87 1.93 1pjwA12 LYS 99 HB3 0.02 0.06 -0.06 -0.04 1.79 1.76 1pjwA12 LYS 99 HG2 0.02 0.03 0.04 -0.04 1.46 1.51 1pjwA12 LYS 99 HG3 0.02 -0.01 0.02 -0.04 1.46 1.44 1pjwA12 LYS 99 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 1pjwA12 LYS 99 HD3 0.03 0.04 0.04 -0.04 1.68 1.74 1pjwA12 LYS 99 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1pjwA12 LYS 99 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 1pjwA12 GLN 100 H 0.03 0.21 0.17 -0.55 8.47 8.33 1pjwA12 GLN 100 HA 0.03 0.17 0.85 -0.75 4.36 4.65 1pjwA12 GLN 100 HB2 0.03 0.09 -0.27 -0.04 2.15 1.96 1pjwA12 GLN 100 HB3 0.02 -0.10 -0.11 -0.04 2.02 1.80 1pjwA12 GLN 100 HG2 0.03 0.04 -0.10 -0.04 2.40 2.32 1pjwA12 GLN 100 HG3 0.02 0.04 -0.24 -0.04 2.39 2.17 1pjwA12 GLN 100 HE21 0.03 -0.02 0.05 -0.04 6.97 7.00 1pjwA12 GLN 100 HE22 0.02 0.06 0.08 -0.04 7.69 7.82 1pjwA12 ILE 101 H 0.05 0.65 0.23 -0.55 8.25 8.63 1pjwA12 ILE 101 HA 0.06 0.09 0.70 -0.75 4.18 4.27 1pjwA12 ILE 101 HB 0.12 -0.06 0.13 -0.04 1.89 2.04 1pjwA12 ILE 101 HG12 0.06 -0.01 -0.08 -0.04 1.49 1.41 1pjwA12 ILE 101 HG13 0.05 0.09 0.08 -0.04 1.21 1.40 1pjwA12 ILE 101 HG23 0.08 -0.02 0.02 -0.04 0.93 0.97 1pjwA12 ILE 101 HD13 0.07 0.00 0.01 -0.04 0.88 0.92 1pjwA12 ASN 102 H 0.06 0.18 0.19 -0.55 8.53 8.42 1pjwA12 ASN 102 HA 0.03 0.32 1.09 -0.75 4.76 5.45 1pjwA12 ASN 102 HB2 0.04 0.05 -0.05 -0.04 2.88 2.89 1pjwA12 ASN 102 HB3 0.05 0.02 -0.21 -0.04 2.79 2.61 1pjwA12 ASN 102 HD21 -0.06 0.04 -0.18 -0.04 7.03 6.79 1pjwA12 ASN 102 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.58 1pjwA12 HIS 103 H 0.01 0.82 0.36 -0.55 8.41 9.06 1pjwA12 HIS 103 HA -0.24 0.17 0.93 -0.75 4.63 4.73 1pjwA12 HIS 103 HB2 -0.39 0.05 0.12 -0.04 3.26 3.00 1pjwA12 HIS 103 HB3 -0.36 -0.04 -0.00 -0.04 3.20 2.75 1pjwA12 HIS 103 HD2 -1.17 -0.01 -0.05 -0.04 6.97 5.70 1pjwA12 HIS 103 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.66 1pjwA12 HIS 104 H -0.98 0.18 0.08 -0.55 8.41 7.15 1pjwA12 HIS 104 HA -0.29 0.21 0.85 -0.75 4.63 4.65 1pjwA12 HIS 104 HB2 -0.02 -0.01 0.04 -0.04 3.26 3.23 1pjwA12 HIS 104 HB3 -1.06 0.05 -0.08 -0.04 3.20 2.06 1pjwA12 HIS 104 HD2 -0.06 -0.01 0.16 -0.04 6.97 7.01 1pjwA12 HIS 104 HE1 -0.17 0.04 0.06 -0.04 7.75 7.62 1pjwA12 TRP 105 H 0.33 0.47 0.10 -0.55 7.97 8.33 1pjwA12 TRP 105 HA -0.04 0.02 0.41 -0.75 4.62 4.25 1pjwA12 TRP 105 HB2 0.01 -0.01 0.17 -0.04 3.23 3.36 1pjwA12 TRP 105 HB3 0.09 0.17 0.38 -0.04 3.23 3.82 1pjwA12 TRP 105 HD1 0.05 0.02 0.06 -0.04 7.22 7.31 1pjwA12 TRP 105 HE1 0.02 -0.00 -0.05 -0.04 10.20 10.12 1pjwA12 TRP 105 HE3 -0.02 -0.02 0.01 -0.04 7.59 7.52 1pjwA12 TRP 105 HZ2 0.00 -0.04 0.01 -0.04 7.44 7.37 1pjwA12 TRP 105 HZ3 -0.00 0.01 -0.06 -0.04 7.13 7.04 1pjwA12 TRP 105 HH2 0.00 -0.01 -0.05 -0.04 7.19 7.09 1pjwA12 HIS 106 H 0.02 0.31 0.37 -0.55 8.41 8.57 1pjwA12 HIS 106 HA -0.49 0.02 1.00 -0.75 4.63 4.41 1pjwA12 HIS 106 HB2 0.03 -0.01 -0.08 -0.04 3.26 3.16 1pjwA12 HIS 106 HB3 0.02 0.10 0.23 -0.04 3.20 3.51 1pjwA12 HIS 106 HD2 -0.12 0.06 -0.24 -0.04 6.97 6.63 1pjwA12 HIS 106 HE1 -0.06 -0.04 -0.00 -0.04 7.75 7.61 1pjwA12 LYS 107 H -1.00 0.12 0.14 -0.55 8.42 7.13 1pjwA12 LYS 107 HA -0.33 0.22 0.76 -0.75 4.32 4.22 1pjwA12 LYS 107 HB2 -0.20 0.03 0.09 -0.04 1.87 1.75 1pjwA12 LYS 107 HB3 -1.05 0.03 -0.01 -0.04 1.79 0.73 1pjwA12 LYS 107 HG2 -0.43 0.05 0.00 -0.04 1.46 1.04 1pjwA12 LYS 107 HG3 -0.54 -0.13 0.06 -0.04 1.46 0.81 1pjwA12 LYS 107 HD2 -0.15 -0.04 -0.10 -0.04 1.69 1.36 1pjwA12 LYS 107 HD3 -0.14 0.01 -0.19 -0.04 1.68 1.32 1pjwA12 LYS 107 HE2 0.06 0.03 -0.01 -0.04 2.99 3.02 1pjwA12 LYS 107 HE3 0.09 0.02 -0.01 -0.04 2.99 3.06 1pjwA12 ALA 108 H -0.99 -0.06 -0.01 -0.55 8.40 6.79 1pjwA12 ALA 108 HA -0.21 0.03 0.41 -0.75 4.34 3.82 1pjwA12 ALA 108 HB3 -0.39 -0.00 0.11 -0.04 1.41 1.08 1pjwA12 GLY 109 H -0.04 0.12 0.16 -0.55 8.43 8.12 1pjwA12 GLY 109 HA2 0.05 0.21 0.81 -0.51 4.01 4.58 1pjwA12 GLY 109 HA3 0.01 0.06 0.33 -0.51 4.01 3.89 1pjwA12 SER 110 H 0.03 -0.01 -0.21 -0.55 8.46 7.73 1pjwA12 SER 110 HA 0.00 0.03 0.34 -0.75 4.49 4.11 1pjwA12 SER 110 HB2 0.04 -0.08 0.06 -0.04 3.95 3.94 1pjwA12 SER 110 HB3 0.01 0.05 -0.02 -0.04 3.93 3.94 1pjwA12 THR 111 H 0.03 -0.02 -0.29 -0.55 8.28 7.44 1pjwA12 THR 111 HA -0.00 0.17 0.45 -0.75 4.39 4.25 1pjwA12 THR 111 HB -0.01 -0.02 -0.03 -0.04 4.32 4.22 1pjwA12 THR 111 HG23 -0.02 0.00 -0.03 -0.04 1.22 1.14