============================================================================= 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 1.015 13.370 14.789 -99.200 -91.000 PHE 17 1.000 -1.079 8.412 -0.587 -99.200 -91.000 PHE 19 1.000 -6.724 5.133 -5.576 -99.200 -91.000 HIS 28 0.900 4.985 -16.917 2.291 -99.200 -91.000 TYR 37 0.840 0.649 14.738 -1.018 -99.200 -91.000 PHE 69 1.000 2.879 9.145 9.609 -99.200 -91.000 PHE 87 1.000 -6.527 -15.596 2.724 -99.200 -91.000 TYR 91 0.840 -15.319 -1.602 1.082 -99.200 -91.000 HIS 103 0.900 -10.720 3.657 -4.978 -99.200 -91.000 HIS 104 0.900 -14.625 -1.529 -5.085 -99.200 -91.000 TRP 105 1.040 -6.830 -6.054 -3.811 -99.200 -91.000 TRP6 105 1.020 -7.156 -6.494 -6.145 -99.200 -91.000 HIS 106 0.900 -14.166 -8.386 -6.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjwA13 ASP 1 HA 0.00 -0.03 0.14 -0.75 4.63 3.99 1pjwA13 ASP 1 HB2 0.00 -0.01 0.07 -0.04 2.71 2.72 1pjwA13 ASP 1 HB3 0.00 -0.01 0.12 -0.04 2.70 2.77 1pjwA13 LYS 2 H 0.00 0.22 0.13 -0.55 8.42 8.22 1pjwA13 LYS 2 HA 0.00 0.15 0.80 -0.75 4.32 4.51 1pjwA13 LYS 2 HB2 0.00 -0.03 0.11 -0.04 1.87 1.92 1pjwA13 LYS 2 HB3 0.00 0.04 -0.21 -0.04 1.79 1.58 1pjwA13 LYS 2 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 1pjwA13 LYS 2 HG3 0.00 -0.01 -0.39 -0.04 1.46 1.02 1pjwA13 LYS 2 HD2 0.00 0.01 -0.09 -0.04 1.69 1.57 1pjwA13 LYS 2 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 1pjwA13 LYS 2 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1pjwA13 LYS 2 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1pjwA13 LEU 3 H 0.00 0.16 0.17 -0.55 8.37 8.16 1pjwA13 LEU 3 HA 0.00 0.19 0.91 -0.75 4.35 4.70 1pjwA13 LEU 3 HB2 -0.00 -0.01 0.07 -0.04 1.64 1.65 1pjwA13 LEU 3 HB3 0.00 -0.01 -0.08 -0.04 1.64 1.52 1pjwA13 LEU 3 HG -0.00 -0.01 -0.04 -0.04 1.64 1.54 1pjwA13 LEU 3 HD13 0.00 -0.03 0.07 -0.04 0.93 0.93 1pjwA13 LEU 3 HD23 -0.00 -0.03 -0.36 -0.04 0.89 0.46 1pjwA13 ALA 4 H 0.01 0.17 0.10 -0.55 8.40 8.14 1pjwA13 ALA 4 HA 0.01 0.18 0.91 -0.75 4.34 4.69 1pjwA13 ALA 4 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1pjwA13 LEU 5 H 0.01 0.21 0.11 -0.55 8.37 8.15 1pjwA13 LEU 5 HA 0.02 0.16 0.87 -0.75 4.35 4.65 1pjwA13 LEU 5 HB2 0.02 0.01 0.06 -0.04 1.64 1.68 1pjwA13 LEU 5 HB3 0.04 0.10 0.07 -0.04 1.64 1.80 1pjwA13 LEU 5 HG 0.03 0.05 -0.00 -0.04 1.64 1.67 1pjwA13 LEU 5 HD13 0.01 -0.02 -0.25 -0.04 0.93 0.63 1pjwA13 LEU 5 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 1pjwA13 LYS 6 H 0.03 0.13 0.17 -0.55 8.42 8.20 1pjwA13 LYS 6 HA 0.03 0.24 0.84 -0.75 4.32 4.67 1pjwA13 LYS 6 HB2 0.03 -0.08 0.11 -0.04 1.87 1.89 1pjwA13 LYS 6 HB3 0.02 0.08 -0.15 -0.04 1.79 1.69 1pjwA13 LYS 6 HG2 0.04 -0.01 -0.19 -0.04 1.46 1.26 1pjwA13 LYS 6 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.41 1pjwA13 LYS 6 HD2 0.02 0.06 -0.05 -0.04 1.69 1.68 1pjwA13 LYS 6 HD3 0.03 -0.05 0.09 -0.04 1.68 1.70 1pjwA13 LYS 6 HE2 0.02 0.04 0.02 -0.04 2.99 3.02 1pjwA13 LYS 6 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1pjwA13 GLY 7 H 0.04 0.15 0.01 -0.55 8.43 8.09 1pjwA13 GLY 7 HA2 0.09 0.21 0.79 -0.51 4.01 4.59 1pjwA13 GLY 7 HA3 0.10 0.02 0.33 -0.51 4.01 3.95 1pjwA13 THR 8 H 0.07 0.08 -0.10 -0.55 8.28 7.78 1pjwA13 THR 8 HA 0.02 0.05 0.46 -0.75 4.39 4.16 1pjwA13 THR 8 HB 0.01 0.06 0.03 -0.04 4.32 4.38 1pjwA13 THR 8 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 1pjwA13 THR 9 H -0.04 0.06 0.13 -0.55 8.28 7.88 1pjwA13 THR 9 HA -0.27 0.02 0.36 -0.75 4.39 3.75 1pjwA13 THR 9 HB -0.10 0.03 0.01 -0.04 4.32 4.22 1pjwA13 THR 9 HG23 -0.10 0.01 0.08 -0.04 1.22 1.17 1pjwA13 TYR 10 H -0.86 0.13 0.23 -0.55 8.29 7.24 1pjwA13 TYR 10 HA -0.08 0.16 0.86 -0.75 4.56 4.74 1pjwA13 TYR 10 HB2 -0.24 -0.06 -0.04 -0.04 3.06 2.68 1pjwA13 TYR 10 HB3 -0.15 0.11 -0.14 -0.04 2.98 2.76 1pjwA13 TYR 10 HD2 -0.14 0.10 -0.38 -0.04 7.15 6.70 1pjwA13 TYR 10 HE2 -0.08 -0.01 -0.05 -0.04 6.85 6.68 1pjwA13 GLY 11 H 0.06 0.18 0.12 -0.55 8.43 8.25 1pjwA13 GLY 11 HA2 0.02 0.17 0.90 -0.51 4.01 4.59 1pjwA13 GLY 11 HA3 0.02 0.07 0.31 -0.51 4.01 3.89 1pjwA13 MET 12 H 0.08 0.20 0.09 -0.55 8.47 8.29 1pjwA13 MET 12 HA 0.01 0.10 0.59 -0.75 4.52 4.47 1pjwA13 MET 12 HB2 0.07 -0.02 0.23 -0.04 2.15 2.38 1pjwA13 MET 12 HB3 0.04 0.04 0.16 -0.04 2.03 2.23 1pjwA13 MET 12 HG2 -0.03 -0.03 -0.12 -0.04 2.63 2.42 1pjwA13 MET 12 HG3 0.22 0.01 -0.01 -0.04 2.56 2.75 1pjwA13 MET 12 HE3 0.04 0.02 -0.21 -0.04 2.10 1.91 1pjwA13 CYS 13 H 0.03 0.28 0.07 -0.55 8.50 8.34 1pjwA13 CYS 13 HA 0.05 0.01 0.73 -0.75 4.58 4.62 1pjwA13 CYS 13 HB2 0.05 -0.05 -0.00 -0.04 2.97 2.93 1pjwA13 CYS 13 HB3 0.04 -0.02 -0.46 -0.04 2.97 2.50 1pjwA13 THR 14 H 0.07 0.08 0.02 -0.55 8.28 7.90 1pjwA13 THR 14 HA 0.34 0.14 0.41 -0.75 4.39 4.52 1pjwA13 THR 14 HB 0.06 -0.04 -0.11 -0.04 4.32 4.19 1pjwA13 THR 14 HG23 -0.05 0.03 -0.00 -0.04 1.22 1.16 1pjwA13 GLU 15 H 0.09 0.05 0.07 -0.55 8.60 8.27 1pjwA13 GLU 15 HA 0.02 0.17 0.25 -0.75 4.29 3.97 1pjwA13 GLU 15 HB2 0.03 0.11 0.24 -0.04 2.09 2.43 1pjwA13 GLU 15 HB3 0.03 -0.17 0.22 -0.04 1.99 2.03 1pjwA13 GLU 15 HG2 0.05 -0.06 0.07 -0.04 2.34 2.35 1pjwA13 GLU 15 HG3 0.07 -0.08 -0.09 -0.04 2.34 2.20 1pjwA13 LYS 16 H 0.21 -0.09 -0.93 -0.55 8.42 7.06 1pjwA13 LYS 16 HA -0.02 0.09 0.29 -0.75 4.32 3.93 1pjwA13 LYS 16 HB2 -0.06 -0.02 -0.10 -0.04 1.87 1.65 1pjwA13 LYS 16 HB3 -0.41 -0.02 -0.25 -0.04 1.79 1.06 1pjwA13 LYS 16 HG2 -0.16 0.04 -0.03 -0.04 1.46 1.27 1pjwA13 LYS 16 HG3 -0.06 0.05 -0.08 -0.04 1.46 1.33 1pjwA13 LYS 16 HD2 0.01 0.01 -0.09 -0.04 1.69 1.59 1pjwA13 LYS 16 HD3 0.09 -0.12 -0.14 -0.04 1.68 1.47 1pjwA13 LYS 16 HE2 0.12 0.09 -0.10 -0.04 2.99 3.06 1pjwA13 LYS 16 HE3 -0.06 -0.12 0.02 -0.04 2.99 2.79 1pjwA13 PHE 17 H 0.16 0.78 0.05 -0.55 8.34 8.78 1pjwA13 PHE 17 HA -0.01 0.14 0.63 -0.75 4.62 4.63 1pjwA13 PHE 17 HB2 -0.03 0.08 -0.03 -0.04 3.15 3.14 1pjwA13 PHE 17 HB3 -0.12 -0.07 -0.17 -0.04 3.06 2.66 1pjwA13 PHE 17 HD2 0.12 0.02 -0.35 -0.04 7.28 7.03 1pjwA13 PHE 17 HE2 0.02 -0.04 -0.14 -0.04 7.38 7.18 1pjwA13 PHE 17 HZ -0.01 -0.03 -0.13 -0.04 7.32 7.11 1pjwA13 SER 18 H -0.32 0.24 -0.05 -0.55 8.46 7.78 1pjwA13 SER 18 HA -0.53 0.16 0.92 -0.75 4.49 4.29 1pjwA13 SER 18 HB2 -0.20 0.32 0.19 -0.04 3.95 4.22 1pjwA13 SER 18 HB3 -0.16 -0.02 -0.03 -0.04 3.93 3.68 1pjwA13 PHE 19 H -1.12 0.17 0.07 -0.55 8.34 6.91 1pjwA13 PHE 19 HA -0.01 0.02 0.40 -0.75 4.62 4.28 1pjwA13 PHE 19 HB2 0.02 0.01 0.11 -0.04 3.15 3.26 1pjwA13 PHE 19 HB3 0.01 0.04 -0.01 -0.04 3.06 3.06 1pjwA13 PHE 19 HD2 0.07 0.00 -0.05 -0.04 7.28 7.26 1pjwA13 PHE 19 HE2 -0.15 0.00 -0.06 -0.04 7.38 7.12 1pjwA13 PHE 19 HZ -0.60 0.03 -0.06 -0.04 7.32 6.64 1pjwA13 ALA 20 H 0.06 0.49 0.56 -0.55 8.40 8.96 1pjwA13 ALA 20 HA 0.01 0.11 0.82 -0.75 4.34 4.52 1pjwA13 ALA 20 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 1pjwA13 LYS 21 H 0.03 0.22 0.29 -0.55 8.42 8.39 1pjwA13 LYS 21 HA -0.02 0.13 0.77 -0.75 4.32 4.44 1pjwA13 LYS 21 HB2 -0.03 -0.09 0.06 -0.04 1.87 1.77 1pjwA13 LYS 21 HB3 -0.03 0.02 0.09 -0.04 1.79 1.83 1pjwA13 LYS 21 HG2 -0.01 0.34 -0.57 -0.04 1.46 1.18 1pjwA13 LYS 21 HG3 -0.02 -0.04 -0.28 -0.04 1.46 1.09 1pjwA13 LYS 21 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 1pjwA13 LYS 21 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 1pjwA13 LYS 21 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.82 1pjwA13 LYS 21 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.87 1pjwA13 ASN 22 H -0.08 0.09 0.12 -0.55 8.53 8.11 1pjwA13 ASN 22 HA -0.24 0.05 0.45 -0.75 4.76 4.28 1pjwA13 ASN 22 HB2 -0.13 -0.07 0.13 -0.04 2.88 2.78 1pjwA13 ASN 22 HB3 -0.25 0.12 -0.05 -0.04 2.79 2.57 1pjwA13 ASN 22 HD21 -0.23 0.03 0.02 -0.04 7.03 6.80 1pjwA13 ASN 22 HD22 -0.18 -0.01 0.02 -0.04 7.74 7.52 1pjwA13 PRO 23 HA -0.17 0.41 0.56 -0.51 4.44 4.73 1pjwA13 PRO 23 HB2 -0.29 0.02 -0.06 -0.04 2.28 1.90 1pjwA13 PRO 23 HB3 -0.31 -0.00 0.00 -0.04 2.02 1.67 1pjwA13 PRO 23 HG2 -1.30 0.02 0.10 -0.04 2.03 0.82 1pjwA13 PRO 23 HG3 -1.26 0.00 0.05 -0.04 2.03 0.79 1pjwA13 PRO 23 HD2 -0.82 0.07 0.21 -0.04 3.68 3.09 1pjwA13 PRO 23 HD3 -0.55 0.11 0.19 -0.04 3.65 3.36 1pjwA13 ALA 24 H -0.08 0.49 0.42 -0.55 8.40 8.68 1pjwA13 ALA 24 HA -0.04 0.16 0.93 -0.75 4.34 4.63 1pjwA13 ALA 24 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 1pjwA13 ASP 25 H 0.01 0.12 0.17 -0.55 8.40 8.15 1pjwA13 ASP 25 HA 0.01 0.37 0.69 -0.75 4.63 4.95 1pjwA13 ASP 25 HB2 0.04 0.03 0.03 -0.04 2.71 2.76 1pjwA13 ASP 25 HB3 0.01 0.00 0.12 -0.04 2.70 2.79 1pjwA13 THR 26 H 0.01 0.53 0.20 -0.55 8.28 8.48 1pjwA13 THR 26 HA 0.00 0.18 0.78 -0.75 4.39 4.61 1pjwA13 THR 26 HB 0.01 -0.03 0.11 -0.04 4.32 4.36 1pjwA13 THR 26 HG23 -0.00 0.02 -0.00 -0.04 1.22 1.19 1pjwA13 GLY 27 H 0.01 0.13 -0.11 -0.55 8.43 7.92 1pjwA13 GLY 27 HA2 0.03 0.08 0.31 -0.51 4.01 3.92 1pjwA13 GLY 27 HA3 0.05 0.08 0.59 -0.51 4.01 4.22 1pjwA13 HIS 28 H 0.12 0.22 0.03 -0.55 8.41 8.23 1pjwA13 HIS 28 HA 0.03 0.21 0.93 -0.75 4.63 5.05 1pjwA13 HIS 28 HB2 0.02 -0.02 -0.02 -0.04 3.26 3.20 1pjwA13 HIS 28 HB3 0.02 0.03 0.22 -0.04 3.20 3.43 1pjwA13 HIS 28 HD2 0.04 0.01 -0.08 -0.04 6.97 6.90 1pjwA13 HIS 28 HE1 0.02 -0.00 -0.00 -0.04 7.75 7.72 1pjwA13 GLY 29 H 0.02 0.21 -0.04 -0.55 8.43 8.07 1pjwA13 GLY 29 HA2 0.08 0.07 0.26 -0.51 4.01 3.91 1pjwA13 GLY 29 HA3 0.10 0.18 0.57 -0.51 4.01 4.35 1pjwA13 THR 30 H 0.06 -0.12 -0.63 -0.55 8.28 7.03 1pjwA13 THR 30 HA 0.03 0.12 0.41 -0.75 4.39 4.19 1pjwA13 THR 30 HB 0.02 0.11 -0.11 -0.04 4.32 4.30 1pjwA13 THR 30 HG23 0.04 0.01 -0.13 -0.04 1.22 1.11 1pjwA13 VAL 31 H 0.02 0.51 0.27 -0.55 8.24 8.49 1pjwA13 VAL 31 HA 0.00 0.30 0.87 -0.75 4.13 4.55 1pjwA13 VAL 31 HB 0.01 0.12 0.23 -0.04 2.12 2.43 1pjwA13 VAL 31 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.65 1pjwA13 VAL 31 HG23 0.06 0.03 -0.14 -0.04 0.95 0.86 1pjwA13 VAL 32 H -0.03 0.76 0.42 -0.55 8.24 8.85 1pjwA13 VAL 32 HA -0.01 0.28 1.08 -0.75 4.13 4.72 1pjwA13 VAL 32 HB -0.02 -0.00 -0.02 -0.04 2.12 2.03 1pjwA13 VAL 32 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.77 1pjwA13 VAL 32 HG23 -0.02 -0.05 0.06 -0.04 0.95 0.89 1pjwA13 ILE 33 H -0.01 0.65 0.30 -0.55 8.25 8.64 1pjwA13 ILE 33 HA -0.04 0.25 0.71 -0.75 4.18 4.34 1pjwA13 ILE 33 HB -0.05 0.02 -0.31 -0.04 1.89 1.51 1pjwA13 ILE 33 HG12 0.10 -0.06 -0.25 -0.04 1.49 1.23 1pjwA13 ILE 33 HG13 0.03 0.02 -0.13 -0.04 1.21 1.09 1pjwA13 ILE 33 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 1pjwA13 ILE 33 HD13 -0.07 0.01 -0.10 -0.04 0.88 0.68 1pjwA13 GLU 34 H -0.01 0.27 0.11 -0.55 8.60 8.43 1pjwA13 GLU 34 HA -0.01 0.31 1.16 -0.75 4.29 5.01 1pjwA13 GLU 34 HB2 -0.02 -0.06 -0.08 -0.04 2.09 1.89 1pjwA13 GLU 34 HB3 -0.02 -0.11 0.11 -0.04 1.99 1.92 1pjwA13 GLU 34 HG2 -0.04 -0.05 -0.30 -0.04 2.34 1.92 1pjwA13 GLU 34 HG3 -0.03 0.02 -0.21 -0.04 2.34 2.09 1pjwA13 LEU 35 H -0.07 0.34 0.05 -0.55 8.37 8.14 1pjwA13 LEU 35 HA -0.07 0.24 1.13 -0.75 4.35 4.91 1pjwA13 LEU 35 HB2 -0.43 -0.01 -0.12 -0.04 1.64 1.03 1pjwA13 LEU 35 HB3 -0.10 -0.04 -0.35 -0.04 1.64 1.11 1pjwA13 LEU 35 HG 0.14 -0.01 -0.66 -0.04 1.64 1.07 1pjwA13 LEU 35 HD13 0.15 -0.00 -0.37 -0.04 0.93 0.67 1pjwA13 LEU 35 HD23 0.48 0.00 -0.27 -0.04 0.89 1.06 1pjwA13 SER 36 H -0.16 0.45 0.23 -0.55 8.46 8.42 1pjwA13 SER 36 HA -0.15 0.36 0.37 -0.75 4.49 4.32 1pjwA13 SER 36 HB2 -0.11 0.06 -0.24 -0.04 3.95 3.62 1pjwA13 SER 36 HB3 -0.09 -0.08 -0.23 -0.04 3.93 3.50 1pjwA13 TYR 37 H -0.08 0.44 0.14 -0.55 8.29 8.23 1pjwA13 TYR 37 HA -0.25 0.38 0.81 -0.75 4.56 4.75 1pjwA13 TYR 37 HB2 -0.34 -0.06 0.10 -0.04 3.06 2.71 1pjwA13 TYR 37 HB3 -0.15 0.42 0.42 -0.04 2.98 3.63 1pjwA13 TYR 37 HD2 0.10 0.03 -0.10 -0.04 7.15 7.14 1pjwA13 TYR 37 HE2 0.06 -0.06 -0.01 -0.04 6.85 6.80 1pjwA13 SER 38 H -0.30 0.34 -0.01 -0.55 8.46 7.94 1pjwA13 SER 38 HA -0.23 0.17 0.64 -0.75 4.49 4.31 1pjwA13 SER 38 HB2 -0.14 0.01 -0.04 -0.04 3.95 3.74 1pjwA13 SER 38 HB3 -0.18 0.02 0.09 -0.04 3.93 3.81 1pjwA13 GLY 39 H -0.92 0.45 -0.18 -0.55 8.43 7.23 1pjwA13 GLY 39 HA2 -0.26 0.15 0.95 -0.51 4.01 4.35 1pjwA13 GLY 39 HA3 -0.55 0.02 0.25 -0.51 4.01 3.21 1pjwA13 SER 40 H -0.07 0.20 0.07 -0.55 8.46 8.12 1pjwA13 SER 40 HA 0.00 0.15 0.56 -0.75 4.49 4.45 1pjwA13 SER 40 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 1pjwA13 SER 40 HB3 -0.03 -0.00 0.11 -0.04 3.93 3.96 1pjwA13 ASP 41 H 0.08 0.11 -0.79 -0.55 8.40 7.25 1pjwA13 ASP 41 HA 0.05 0.14 0.69 -0.75 4.63 4.74 1pjwA13 ASP 41 HB2 0.11 -0.10 -0.04 -0.04 2.71 2.64 1pjwA13 ASP 41 HB3 0.10 0.11 -0.06 -0.04 2.70 2.81 1pjwA13 GLY 42 H 0.14 0.07 -0.17 -0.55 8.43 7.92 1pjwA13 GLY 42 HA2 0.09 -0.03 0.30 -0.51 4.01 3.86 1pjwA13 GLY 42 HA3 0.06 0.15 0.66 -0.51 4.01 4.37 1pjwA13 PRO 43 HA -0.09 0.18 0.66 -0.51 4.44 4.68 1pjwA13 PRO 43 HB2 -0.01 -0.10 0.06 -0.04 2.28 2.19 1pjwA13 PRO 43 HB3 -0.01 -0.04 0.36 -0.04 2.02 2.28 1pjwA13 PRO 43 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1pjwA13 PRO 43 HG3 0.01 -0.02 0.02 -0.04 2.03 2.00 1pjwA13 PRO 43 HD2 0.03 0.12 0.26 -0.04 3.68 4.05 1pjwA13 PRO 43 HD3 0.03 0.09 0.21 -0.04 3.65 3.93 1pjwA13 CYS 44 H -0.08 0.20 0.09 -0.55 8.50 8.17 1pjwA13 CYS 44 HA -0.00 0.03 0.47 -0.75 4.58 4.32 1pjwA13 CYS 44 HB2 0.04 0.12 -0.60 -0.04 2.97 2.49 1pjwA13 CYS 44 HB3 0.03 0.19 -0.05 -0.04 2.97 3.10 1pjwA13 LYS 45 H -0.03 0.54 0.25 -0.55 8.42 8.62 1pjwA13 LYS 45 HA 0.30 -0.04 0.58 -0.75 4.32 4.41 1pjwA13 LYS 45 HB2 -0.14 -0.10 0.05 -0.04 1.87 1.63 1pjwA13 LYS 45 HB3 -0.79 0.08 -0.08 -0.04 1.79 0.95 1pjwA13 LYS 45 HG2 -0.14 0.21 -0.08 -0.04 1.46 1.41 1pjwA13 LYS 45 HG3 -0.69 0.01 -0.19 -0.04 1.46 0.55 1pjwA13 LYS 45 HD2 -1.18 0.05 -0.14 -0.04 1.69 0.38 1pjwA13 LYS 45 HD3 -0.14 -0.14 -0.47 -0.04 1.68 0.89 1pjwA13 LYS 45 HE2 -0.07 -0.10 -0.03 -0.04 2.99 2.75 1pjwA13 LYS 45 HE3 -0.25 0.05 -0.09 -0.04 2.99 2.66 1pjwA13 ILE 46 H 0.29 0.28 0.39 -0.55 8.25 8.66 1pjwA13 ILE 46 HA -0.00 -0.03 0.35 -0.75 4.18 3.75 1pjwA13 ILE 46 HB -0.13 0.06 0.08 -0.04 1.89 1.86 1pjwA13 ILE 46 HG12 0.20 0.08 -0.05 -0.04 1.49 1.67 1pjwA13 ILE 46 HG13 0.08 -0.10 0.08 -0.04 1.21 1.22 1pjwA13 ILE 46 HG23 -0.72 0.03 -0.24 -0.04 0.93 -0.04 1pjwA13 ILE 46 HD13 0.18 -0.01 -0.24 -0.04 0.88 0.78 1pjwA13 PRO 47 HA 0.02 0.07 0.47 -0.51 4.44 4.49 1pjwA13 PRO 47 HB2 0.00 0.29 0.18 -0.04 2.28 2.71 1pjwA13 PRO 47 HB3 0.03 -0.02 0.06 -0.04 2.02 2.04 1pjwA13 PRO 47 HG2 -0.01 -0.09 -0.83 -0.04 2.03 1.06 1pjwA13 PRO 47 HG3 0.02 0.02 -0.10 -0.04 2.03 1.93 1pjwA13 PRO 47 HD2 -0.03 -0.07 -0.14 -0.04 3.68 3.40 1pjwA13 PRO 47 HD3 0.03 0.47 0.13 -0.04 3.65 4.24 1pjwA13 ILE 48 H -0.05 0.25 0.22 -0.55 8.25 8.12 1pjwA13 ILE 48 HA -0.06 0.20 1.03 -0.75 4.18 4.60 1pjwA13 ILE 48 HB -0.10 0.02 0.04 -0.04 1.89 1.81 1pjwA13 ILE 48 HG12 -0.30 -0.04 -0.21 -0.04 1.49 0.91 1pjwA13 ILE 48 HG13 -0.26 0.06 -0.42 -0.04 1.21 0.54 1pjwA13 ILE 48 HG23 -0.04 -0.02 -0.24 -0.04 0.93 0.59 1pjwA13 ILE 48 HD13 -0.32 -0.05 -0.40 -0.04 0.88 0.07 1pjwA13 VAL 49 H 0.00 0.66 0.21 -0.55 8.24 8.56 1pjwA13 VAL 49 HA 0.00 0.16 0.89 -0.75 4.13 4.43 1pjwA13 VAL 49 HB 0.02 0.00 -0.03 -0.04 2.12 2.06 1pjwA13 VAL 49 HG13 0.01 0.05 -0.23 -0.04 0.97 0.76 1pjwA13 VAL 49 HG23 0.03 -0.06 0.19 -0.04 0.95 1.07 1pjwA13 SER 50 H 0.01 0.22 -0.03 -0.55 8.46 8.11 1pjwA13 SER 50 HA 0.06 0.09 0.61 -0.75 4.49 4.49 1pjwA13 SER 50 HB2 0.01 0.03 0.01 -0.04 3.95 3.96 1pjwA13 SER 50 HB3 0.02 -0.07 0.01 -0.04 3.93 3.85 1pjwA13 VAL 51 H 0.09 0.55 0.15 -0.55 8.24 8.48 1pjwA13 VAL 51 HA 0.03 -0.02 0.83 -0.75 4.13 4.22 1pjwA13 VAL 51 HB 0.05 0.02 0.18 -0.04 2.12 2.33 1pjwA13 VAL 51 HG13 0.03 -0.03 -0.21 -0.04 0.97 0.71 1pjwA13 VAL 51 HG23 0.10 0.03 0.16 -0.04 0.95 1.20 1pjwA13 ALA 52 H 0.02 0.12 0.09 -0.55 8.40 8.09 1pjwA13 ALA 52 HA 0.01 0.11 0.51 -0.75 4.34 4.21 1pjwA13 ALA 52 HB3 -0.02 0.03 0.05 -0.04 1.41 1.44 1pjwA13 SER 53 H -0.03 1.24 0.36 -0.55 8.46 9.49 1pjwA13 SER 53 HA 0.20 0.00 0.26 -0.75 4.49 4.20 1pjwA13 SER 53 HB2 -0.25 -0.07 -0.39 -0.04 3.95 3.20 1pjwA13 SER 53 HB3 -0.11 0.13 0.05 -0.04 3.93 3.96 1pjwA13 LEU 54 H 0.33 0.24 0.06 -0.55 8.37 8.45 1pjwA13 LEU 54 HA 0.08 0.02 0.35 -0.75 4.35 4.04 1pjwA13 LEU 54 HB2 0.04 0.14 -0.89 -0.04 1.64 0.89 1pjwA13 LEU 54 HB3 0.03 -0.11 -0.04 -0.04 1.64 1.48 1pjwA13 LEU 54 HG 0.01 -0.04 -0.01 -0.04 1.64 1.56 1pjwA13 LEU 54 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.79 1pjwA13 LEU 54 HD23 0.02 0.00 0.11 -0.04 0.89 0.98 1pjwA13 ASN 55 H 0.04 0.23 0.06 -0.55 8.53 8.31 1pjwA13 ASN 55 HA -0.02 0.13 0.82 -0.75 4.76 4.93 1pjwA13 ASN 55 HB2 0.01 0.06 0.19 -0.04 2.88 3.10 1pjwA13 ASN 55 HB3 -0.01 -0.10 0.07 -0.04 2.79 2.72 1pjwA13 ASN 55 HD21 0.00 0.04 -0.02 -0.04 7.03 7.01 1pjwA13 ASN 55 HD22 0.00 0.02 -0.03 -0.04 7.74 7.68 1pjwA13 ASP 56 H -0.08 0.21 0.13 -0.55 8.40 8.11 1pjwA13 ASP 56 HA -0.07 0.26 0.75 -0.75 4.63 4.82 1pjwA13 ASP 56 HB2 -0.20 -0.00 0.05 -0.04 2.71 2.52 1pjwA13 ASP 56 HB3 -0.13 0.02 0.10 -0.04 2.70 2.66 1pjwA13 MET 57 H -0.03 -0.04 -0.24 -0.55 8.47 7.62 1pjwA13 MET 57 HA -0.02 0.24 0.83 -0.75 4.52 4.82 1pjwA13 MET 57 HB2 -0.02 -0.11 -0.01 -0.04 2.15 1.97 1pjwA13 MET 57 HB3 -0.01 0.03 -0.02 -0.04 2.03 1.98 1pjwA13 MET 57 HG2 -0.02 0.14 -0.05 -0.04 2.63 2.66 1pjwA13 MET 57 HG3 -0.02 -0.03 -0.06 -0.04 2.56 2.41 1pjwA13 MET 57 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.04 1pjwA13 THR 58 H -0.01 -0.00 -0.09 -0.55 8.28 7.63 1pjwA13 THR 58 HA 0.00 0.24 0.86 -0.75 4.39 4.73 1pjwA13 THR 58 HB 0.00 0.12 -0.08 -0.04 4.32 4.32 1pjwA13 THR 58 HG23 -0.00 0.03 -0.07 -0.04 1.22 1.14 1pjwA13 PRO 59 HA 0.01 0.04 0.38 -0.51 4.44 4.36 1pjwA13 PRO 59 HB2 0.00 0.07 0.02 -0.04 2.28 2.33 1pjwA13 PRO 59 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1pjwA13 PRO 59 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 1pjwA13 PRO 59 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1pjwA13 PRO 59 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 1pjwA13 PRO 59 HD3 0.00 0.19 0.14 -0.04 3.65 3.93 1pjwA13 VAL 60 H 0.01 0.18 0.27 -0.55 8.24 8.15 1pjwA13 VAL 60 HA -0.00 0.17 0.72 -0.75 4.13 4.26 1pjwA13 VAL 60 HB 0.01 -0.14 0.13 -0.04 2.12 2.07 1pjwA13 VAL 60 HG13 -0.01 -0.02 0.15 -0.04 0.97 1.05 1pjwA13 VAL 60 HG23 0.00 0.06 -0.24 -0.04 0.95 0.74 1pjwA13 GLY 61 H 0.01 0.05 0.34 -0.55 8.43 8.28 1pjwA13 GLY 61 HA2 -0.01 0.17 0.88 -0.51 4.01 4.54 1pjwA13 GLY 61 HA3 0.01 0.06 0.25 -0.51 4.01 3.82 1pjwA13 ARG 62 H 0.00 0.18 -0.07 -0.55 8.46 8.02 1pjwA13 ARG 62 HA -0.01 0.19 0.83 -0.75 4.34 4.61 1pjwA13 ARG 62 HB2 0.00 0.14 0.17 -0.04 1.90 2.17 1pjwA13 ARG 62 HB3 -0.00 -0.02 -0.02 -0.04 1.80 1.73 1pjwA13 ARG 62 HG2 -0.01 0.04 -0.31 -0.04 1.67 1.35 1pjwA13 ARG 62 HG3 -0.01 0.11 -0.01 -0.04 1.67 1.71 1pjwA13 ARG 62 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 1pjwA13 ARG 62 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 1pjwA13 LEU 63 H -0.01 0.24 0.13 -0.55 8.37 8.18 1pjwA13 LEU 63 HA -0.02 0.20 1.07 -0.75 4.35 4.85 1pjwA13 LEU 63 HB2 -0.03 -0.01 0.16 -0.04 1.64 1.73 1pjwA13 LEU 63 HB3 -0.05 0.06 0.16 -0.04 1.64 1.77 1pjwA13 LEU 63 HG -0.03 0.07 0.09 -0.04 1.64 1.73 1pjwA13 LEU 63 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1pjwA13 LEU 63 HD23 -0.07 0.01 0.05 -0.04 0.89 0.84 1pjwA13 VAL 64 H -0.01 0.28 -0.20 -0.55 8.24 7.75 1pjwA13 VAL 64 HA -0.01 0.18 0.65 -0.75 4.13 4.19 1pjwA13 VAL 64 HB -0.00 -0.05 -0.13 -0.04 2.12 1.90 1pjwA13 VAL 64 HG13 -0.00 0.00 0.04 -0.04 0.97 0.97 1pjwA13 VAL 64 HG23 0.00 0.00 -0.22 -0.04 0.95 0.70 1pjwA13 THR 65 H -0.04 0.26 -0.47 -0.55 8.28 7.48 1pjwA13 THR 65 HA -0.03 0.12 0.89 -0.75 4.39 4.61 1pjwA13 THR 65 HB -0.07 0.13 0.06 -0.04 4.32 4.39 1pjwA13 THR 65 HG23 -0.03 -0.01 0.08 -0.04 1.22 1.22 1pjwA13 VAL 66 H -0.05 0.07 0.08 -0.55 8.24 7.79 1pjwA13 VAL 66 HA -0.06 0.04 0.28 -0.75 4.13 3.64 1pjwA13 VAL 66 HB -0.05 -0.08 0.17 -0.04 2.12 2.11 1pjwA13 VAL 66 HG13 -0.03 0.00 0.05 -0.04 0.97 0.96 1pjwA13 VAL 66 HG23 -0.06 0.00 -0.05 -0.04 0.95 0.81 1pjwA13 ASN 67 H -0.09 0.03 0.13 -0.55 8.53 8.05 1pjwA13 ASN 67 HA -0.45 0.10 0.38 -0.75 4.76 4.04 1pjwA13 ASN 67 HB2 -0.03 -0.06 0.21 -0.04 2.88 2.97 1pjwA13 ASN 67 HB3 -0.03 -0.03 0.04 -0.04 2.79 2.74 1pjwA13 ASN 67 HD21 0.23 -0.04 0.04 -0.04 7.03 7.22 1pjwA13 ASN 67 HD22 0.20 0.06 0.04 -0.04 7.74 8.00 1pjwA13 PRO 68 HA -0.28 0.07 0.39 -0.51 4.44 4.11 1pjwA13 PRO 68 HB2 -0.26 0.11 0.29 -0.04 2.28 2.38 1pjwA13 PRO 68 HB3 -0.23 0.01 0.15 -0.04 2.02 1.91 1pjwA13 PRO 68 HG2 -0.53 -0.00 0.12 -0.04 2.03 1.57 1pjwA13 PRO 68 HG3 -0.26 0.03 0.14 -0.04 2.03 1.89 1pjwA13 PRO 68 HD2 -0.98 -0.01 0.16 -0.04 3.68 2.81 1pjwA13 PRO 68 HD3 -0.38 0.32 0.20 -0.04 3.65 3.75 1pjwA13 PHE 69 H -0.26 0.76 0.13 -0.55 8.34 8.42 1pjwA13 PHE 69 HA -0.06 -0.15 1.04 -0.75 4.62 4.69 1pjwA13 PHE 69 HB2 -0.05 0.01 0.02 -0.04 3.15 3.08 1pjwA13 PHE 69 HB3 -0.06 -0.00 -0.19 -0.04 3.06 2.77 1pjwA13 PHE 69 HD2 -0.08 -0.05 -0.02 -0.04 7.28 7.08 1pjwA13 PHE 69 HE2 -0.13 0.04 -0.11 -0.04 7.38 7.14 1pjwA13 PHE 69 HZ -0.17 0.03 -0.07 -0.04 7.32 7.07 1pjwA13 VAL 70 H 0.04 0.44 0.24 -0.55 8.24 8.41 1pjwA13 VAL 70 HA -0.04 0.07 0.48 -0.75 4.13 3.89 1pjwA13 VAL 70 HB -0.34 0.07 0.32 -0.04 2.12 2.13 1pjwA13 VAL 70 HG13 -0.39 0.02 0.13 -0.04 0.97 0.69 1pjwA13 VAL 70 HG23 -0.14 0.03 0.05 -0.04 0.95 0.85 1pjwA13 ALA 71 H 0.04 0.85 -0.05 -0.55 8.40 8.71 1pjwA13 ALA 71 HA 0.00 0.08 0.52 -0.75 4.34 4.20 1pjwA13 ALA 71 HB3 0.05 0.01 0.10 -0.04 1.41 1.54 1pjwA13 THR 72 H -0.02 0.50 -0.30 -0.55 8.28 7.91 1pjwA13 THR 72 HA 0.00 0.21 0.78 -0.75 4.39 4.63 1pjwA13 THR 72 HB -0.01 -0.19 -0.05 -0.04 4.32 4.03 1pjwA13 THR 72 HG23 0.00 0.01 0.07 -0.04 1.22 1.27 1pjwA13 SER 73 H 0.01 0.18 0.17 -0.55 8.46 8.27 1pjwA13 SER 73 HA 0.02 0.23 0.73 -0.75 4.49 4.72 1pjwA13 SER 73 HB2 0.01 0.04 0.05 -0.04 3.95 4.01 1pjwA13 SER 73 HB3 0.01 0.06 0.09 -0.04 3.93 4.05 1pjwA13 SER 74 H 0.01 0.01 -0.08 -0.55 8.46 7.85 1pjwA13 SER 74 HA 0.01 0.27 0.84 -0.75 4.49 4.87 1pjwA13 SER 74 HB2 0.00 0.06 0.10 -0.04 3.95 4.07 1pjwA13 SER 74 HB3 0.00 -0.01 -0.07 -0.04 3.93 3.81 1pjwA13 ALA 75 H 0.01 0.15 -0.30 -0.55 8.40 7.71 1pjwA13 ALA 75 HA -0.01 0.11 0.47 -0.75 4.34 4.16 1pjwA13 ALA 75 HB3 -0.06 0.04 0.09 -0.04 1.41 1.44 1pjwA13 ASN 76 H 0.06 -0.01 -0.86 -0.55 8.53 7.18 1pjwA13 ASN 76 HA 0.27 0.47 0.67 -0.75 4.76 5.41 1pjwA13 ASN 76 HB2 0.04 -0.03 -0.02 -0.04 2.88 2.83 1pjwA13 ASN 76 HB3 0.04 0.00 0.17 -0.04 2.79 2.96 1pjwA13 ASN 76 HD21 0.05 0.02 -0.00 -0.04 7.03 7.06 1pjwA13 ASN 76 HD22 0.07 0.00 -0.03 -0.04 7.74 7.74 1pjwA13 SER 77 H 0.01 0.10 -0.89 -0.55 8.46 7.13 1pjwA13 SER 77 HA -0.03 0.21 0.80 -0.75 4.49 4.71 1pjwA13 SER 77 HB2 -0.01 0.14 -0.05 -0.04 3.95 3.99 1pjwA13 SER 77 HB3 -0.02 0.01 -0.04 -0.04 3.93 3.84 1pjwA13 LYS 78 H -0.04 0.13 0.03 -0.55 8.42 7.98 1pjwA13 LYS 78 HA -0.09 -0.00 0.01 -0.75 4.32 3.48 1pjwA13 LYS 78 HB2 -0.04 -0.05 0.14 -0.04 1.87 1.89 1pjwA13 LYS 78 HB3 -0.04 0.05 0.04 -0.04 1.79 1.80 1pjwA13 LYS 78 HG2 -0.04 0.03 -0.04 -0.04 1.46 1.38 1pjwA13 LYS 78 HG3 -0.06 -0.02 -0.09 -0.04 1.46 1.25 1pjwA13 LYS 78 HD2 -0.05 0.00 -0.02 -0.04 1.69 1.58 1pjwA13 LYS 78 HD3 -0.04 -0.04 0.04 -0.04 1.68 1.60 1pjwA13 LYS 78 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1pjwA13 LYS 78 HE3 -0.03 0.04 0.01 -0.04 2.99 2.97 1pjwA13 VAL 79 H -0.14 0.52 0.46 -0.55 8.24 8.54 1pjwA13 VAL 79 HA -0.04 0.01 0.43 -0.75 4.13 3.77 1pjwA13 VAL 79 HB -0.05 -0.08 0.17 -0.04 2.12 2.12 1pjwA13 VAL 79 HG13 -0.08 0.00 0.21 -0.04 0.97 1.06 1pjwA13 VAL 79 HG23 -0.23 -0.08 0.04 -0.04 0.95 0.64 1pjwA13 LEU 80 H -0.02 0.14 0.19 -0.55 8.37 8.14 1pjwA13 LEU 80 HA -0.01 0.25 1.12 -0.75 4.35 4.96 1pjwA13 LEU 80 HB2 -0.02 -0.03 -0.09 -0.04 1.64 1.46 1pjwA13 LEU 80 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.57 1pjwA13 LEU 80 HG -0.01 0.02 -0.09 -0.04 1.64 1.52 1pjwA13 LEU 80 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1pjwA13 LEU 80 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 1pjwA13 VAL 81 H 0.02 0.91 0.44 -0.55 8.24 9.06 1pjwA13 VAL 81 HA 0.01 0.16 0.87 -0.75 4.13 4.42 1pjwA13 VAL 81 HB 0.05 -0.01 -0.10 -0.04 2.12 2.02 1pjwA13 VAL 81 HG13 0.03 -0.02 0.01 -0.04 0.97 0.94 1pjwA13 VAL 81 HG23 0.17 0.03 -0.36 -0.04 0.95 0.75 1pjwA13 GLU 82 H -0.01 0.18 0.11 -0.55 8.60 8.33 1pjwA13 GLU 82 HA -0.00 0.38 1.06 -0.75 4.29 4.98 1pjwA13 GLU 82 HB2 -0.01 0.03 -0.42 -0.04 2.09 1.65 1pjwA13 GLU 82 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 1pjwA13 GLU 82 HG2 -0.01 0.12 -0.32 -0.04 2.34 2.09 1pjwA13 GLU 82 HG3 -0.01 -0.13 -0.39 -0.04 2.34 1.77 1pjwA13 MET 83 H 0.00 0.78 0.35 -0.55 8.47 9.05 1pjwA13 MET 83 HA -0.00 -0.01 0.89 -0.75 4.52 4.65 1pjwA13 MET 83 HB2 0.00 -0.07 -0.28 -0.04 2.15 1.76 1pjwA13 MET 83 HB3 0.02 0.00 -0.05 -0.04 2.03 1.95 1pjwA13 MET 83 HG2 0.01 -0.09 -0.06 -0.04 2.63 2.45 1pjwA13 MET 83 HG3 -0.00 0.27 0.30 -0.04 2.56 3.09 1pjwA13 MET 83 HE3 0.00 -0.02 -0.16 -0.04 2.10 1.88 1pjwA13 GLU 84 H 0.01 0.45 0.05 -0.55 8.60 8.56 1pjwA13 GLU 84 HA 0.03 0.50 1.06 -0.75 4.29 5.12 1pjwA13 GLU 84 HB2 0.01 -0.14 0.07 -0.04 2.09 1.99 1pjwA13 GLU 84 HB3 0.02 0.00 0.16 -0.04 1.99 2.13 1pjwA13 GLU 84 HG2 0.03 -0.00 -0.22 -0.04 2.34 2.10 1pjwA13 GLU 84 HG3 0.02 -0.08 -0.20 -0.04 2.34 2.04 1pjwA13 PRO 85 HA 0.00 -0.02 0.45 -0.51 4.44 4.37 1pjwA13 PRO 85 HB2 0.10 0.16 -0.12 -0.04 2.28 2.38 1pjwA13 PRO 85 HB3 0.08 -0.07 -0.06 -0.04 2.02 1.94 1pjwA13 PRO 85 HG2 0.15 0.04 -0.07 -0.04 2.03 2.11 1pjwA13 PRO 85 HG3 0.11 -0.02 -0.08 -0.04 2.03 2.00 1pjwA13 PRO 85 HD2 0.05 0.24 0.11 -0.04 3.68 4.04 1pjwA13 PRO 85 HD3 0.04 -0.07 -0.64 -0.04 3.65 2.94 1pjwA13 PRO 86 HA -0.38 0.07 0.41 -0.51 4.44 4.04 1pjwA13 PRO 86 HB2 -0.51 0.10 -0.01 -0.04 2.28 1.81 1pjwA13 PRO 86 HB3 -0.35 0.03 0.11 -0.04 2.02 1.78 1pjwA13 PRO 86 HG2 -0.13 0.02 -0.08 -0.04 2.03 1.80 1pjwA13 PRO 86 HG3 -0.12 0.06 0.06 -0.04 2.03 1.99 1pjwA13 PRO 86 HD2 -0.03 0.03 0.06 -0.04 3.68 3.71 1pjwA13 PRO 86 HD3 -0.06 0.19 0.21 -0.04 3.65 3.95 1pjwA13 PHE 87 H -1.60 0.06 0.13 -0.55 8.34 6.38 1pjwA13 PHE 87 HA 0.01 0.09 0.46 -0.75 4.62 4.42 1pjwA13 PHE 87 HB2 -0.01 -0.00 -0.01 -0.04 3.15 3.09 1pjwA13 PHE 87 HB3 0.01 0.02 0.09 -0.04 3.06 3.14 1pjwA13 PHE 87 HD2 0.00 0.02 0.04 -0.04 7.28 7.31 1pjwA13 PHE 87 HE2 0.01 0.01 0.03 -0.04 7.38 7.40 1pjwA13 PHE 87 HZ 0.01 0.01 0.03 -0.04 7.32 7.33 1pjwA13 GLY 88 H 0.00 0.16 0.19 -0.55 8.43 8.23 1pjwA13 GLY 88 HA2 -0.04 -0.05 0.29 -0.51 4.01 3.71 1pjwA13 GLY 88 HA3 0.01 0.20 0.91 -0.51 4.01 4.62 1pjwA13 ASP 89 H -0.12 0.13 0.17 -0.55 8.40 8.03 1pjwA13 ASP 89 HA -0.36 0.35 0.84 -0.75 4.63 4.71 1pjwA13 ASP 89 HB2 -0.19 0.00 0.18 -0.04 2.71 2.66 1pjwA13 ASP 89 HB3 -0.31 0.03 -0.04 -0.04 2.70 2.34 1pjwA13 SER 90 H -0.16 0.50 0.19 -0.55 8.46 8.45 1pjwA13 SER 90 HA 0.00 -0.19 0.99 -0.75 4.49 4.54 1pjwA13 SER 90 HB2 0.16 -0.07 -0.07 -0.04 3.95 3.94 1pjwA13 SER 90 HB3 0.06 0.01 -0.16 -0.04 3.93 3.80 1pjwA13 TYR 91 H 0.16 0.31 -0.57 -0.55 8.29 7.64 1pjwA13 TYR 91 HA 0.10 0.17 0.79 -0.75 4.56 4.87 1pjwA13 TYR 91 HB2 0.03 0.09 -0.02 -0.04 3.06 3.12 1pjwA13 TYR 91 HB3 0.04 0.01 0.06 -0.04 2.98 3.05 1pjwA13 TYR 91 HD2 0.05 -0.07 -0.11 -0.04 7.15 6.99 1pjwA13 TYR 91 HE2 0.04 0.01 -0.21 -0.04 6.85 6.64 1pjwA13 ILE 92 H 0.17 0.30 0.22 -0.55 8.25 8.39 1pjwA13 ILE 92 HA 0.11 0.25 0.96 -0.75 4.18 4.74 1pjwA13 ILE 92 HB 0.07 -0.01 -0.07 -0.04 1.89 1.84 1pjwA13 ILE 92 HG12 0.13 0.00 0.05 -0.04 1.49 1.63 1pjwA13 ILE 92 HG13 0.12 0.02 0.23 -0.04 1.21 1.54 1pjwA13 ILE 92 HG23 0.10 -0.02 -0.14 -0.04 0.93 0.83 1pjwA13 ILE 92 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.76 1pjwA13 VAL 93 H 0.08 0.50 0.25 -0.55 8.24 8.52 1pjwA13 VAL 93 HA 0.11 0.25 1.14 -0.75 4.13 4.87 1pjwA13 VAL 93 HB 0.05 0.03 0.09 -0.04 2.12 2.25 1pjwA13 VAL 93 HG13 0.06 0.03 -0.47 -0.04 0.97 0.55 1pjwA13 VAL 93 HG23 0.13 0.02 -0.22 -0.04 0.95 0.84 1pjwA13 VAL 94 H 0.06 0.66 0.22 -0.55 8.24 8.63 1pjwA13 VAL 94 HA -0.06 0.18 0.93 -0.75 4.13 4.42 1pjwA13 VAL 94 HB 0.03 0.00 0.26 -0.04 2.12 2.37 1pjwA13 VAL 94 HG13 -0.39 0.01 -0.18 -0.04 0.97 0.37 1pjwA13 VAL 94 HG23 0.06 -0.00 -0.23 -0.04 0.95 0.74 1pjwA13 GLY 95 H -0.02 0.53 0.19 -0.55 8.43 8.57 1pjwA13 GLY 95 HA2 0.01 0.04 0.69 -0.51 4.01 4.24 1pjwA13 GLY 95 HA3 0.01 -0.05 0.22 -0.51 4.01 3.68 1pjwA13 MET 96 H 0.02 0.05 0.10 -0.55 8.47 8.09 1pjwA13 MET 96 HA 0.02 0.24 0.86 -0.75 4.52 4.88 1pjwA13 MET 96 HB2 0.03 0.24 0.15 -0.04 2.15 2.52 1pjwA13 MET 96 HB3 0.03 -0.15 0.05 -0.04 2.03 1.91 1pjwA13 MET 96 HG2 0.03 -0.05 0.16 -0.04 2.63 2.73 1pjwA13 MET 96 HG3 0.02 -0.05 -0.04 -0.04 2.56 2.45 1pjwA13 MET 96 HE3 0.05 -0.06 0.08 -0.04 2.10 2.12 1pjwA13 GLY 97 H 0.02 -0.06 -0.11 -0.55 8.43 7.73 1pjwA13 GLY 97 HA2 0.01 0.11 0.32 -0.51 4.01 3.94 1pjwA13 GLY 97 HA3 0.01 0.06 0.37 -0.51 4.01 3.94 1pjwA13 ASP 98 H 0.02 0.07 0.05 -0.55 8.40 7.99 1pjwA13 ASP 98 HA 0.01 0.11 0.39 -0.75 4.63 4.40 1pjwA13 ASP 98 HB2 0.01 0.01 0.20 -0.04 2.71 2.90 1pjwA13 ASP 98 HB3 0.01 0.06 0.15 -0.04 2.70 2.87 1pjwA13 LYS 99 H 0.02 0.06 0.12 -0.55 8.42 8.06 1pjwA13 LYS 99 HA 0.02 0.13 0.57 -0.75 4.32 4.28 1pjwA13 LYS 99 HB2 0.02 -0.07 0.19 -0.04 1.87 1.97 1pjwA13 LYS 99 HB3 0.02 0.07 -0.00 -0.04 1.79 1.83 1pjwA13 LYS 99 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.39 1pjwA13 LYS 99 HG3 0.02 0.01 0.03 -0.04 1.46 1.47 1pjwA13 LYS 99 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1pjwA13 LYS 99 HD3 0.03 0.05 0.07 -0.04 1.68 1.79 1pjwA13 LYS 99 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 1pjwA13 LYS 99 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1pjwA13 GLN 100 H 0.03 0.25 0.21 -0.55 8.47 8.41 1pjwA13 GLN 100 HA 0.03 0.17 0.91 -0.75 4.36 4.72 1pjwA13 GLN 100 HB2 0.03 0.02 -0.28 -0.04 2.15 1.88 1pjwA13 GLN 100 HB3 0.02 -0.14 -0.28 -0.04 2.02 1.59 1pjwA13 GLN 100 HG2 0.02 0.07 -0.12 -0.04 2.40 2.32 1pjwA13 GLN 100 HG3 0.03 0.10 0.05 -0.04 2.39 2.53 1pjwA13 GLN 100 HE21 0.04 -0.02 0.21 -0.04 6.97 7.15 1pjwA13 GLN 100 HE22 0.06 -0.05 0.10 -0.04 7.69 7.76 1pjwA13 ILE 101 H 0.04 0.50 0.08 -0.55 8.25 8.33 1pjwA13 ILE 101 HA 0.10 0.14 0.84 -0.75 4.18 4.50 1pjwA13 ILE 101 HB 0.06 0.05 0.31 -0.04 1.89 2.26 1pjwA13 ILE 101 HG12 0.04 -0.01 -0.01 -0.04 1.49 1.47 1pjwA13 ILE 101 HG13 0.03 -0.12 -0.22 -0.04 1.21 0.87 1pjwA13 ILE 101 HG23 0.06 -0.00 -0.07 -0.04 0.93 0.88 1pjwA13 ILE 101 HD13 -0.04 0.04 0.12 -0.04 0.88 0.96 1pjwA13 ASN 102 H 0.16 0.22 0.11 -0.55 8.53 8.47 1pjwA13 ASN 102 HA 0.17 0.06 0.78 -0.75 4.76 5.01 1pjwA13 ASN 102 HB2 0.17 0.04 -0.07 -0.04 2.88 2.97 1pjwA13 ASN 102 HB3 0.10 -0.00 -0.06 -0.04 2.79 2.79 1pjwA13 ASN 102 HD21 0.30 0.02 -0.23 -0.04 7.03 7.09 1pjwA13 ASN 102 HD22 0.20 -0.02 -0.04 -0.04 7.74 7.84 1pjwA13 HIS 103 H 0.27 0.60 0.22 -0.55 8.41 8.95 1pjwA13 HIS 103 HA 0.08 0.16 0.88 -0.75 4.63 5.00 1pjwA13 HIS 103 HB2 -0.09 0.17 0.10 -0.04 3.26 3.40 1pjwA13 HIS 103 HB3 -0.23 -0.07 -0.01 -0.04 3.20 2.84 1pjwA13 HIS 103 HD2 -1.03 -0.02 -0.04 -0.04 6.97 5.84 1pjwA13 HIS 103 HE1 0.20 -0.01 -0.03 -0.04 7.75 7.87 1pjwA13 HIS 104 H -0.67 0.17 0.06 -0.55 8.41 7.42 1pjwA13 HIS 104 HA -0.34 0.27 0.95 -0.75 4.63 4.75 1pjwA13 HIS 104 HB2 -0.50 -0.01 -0.01 -0.04 3.26 2.71 1pjwA13 HIS 104 HB3 -0.81 0.02 -0.13 -0.04 3.20 2.24 1pjwA13 HIS 104 HD2 -0.02 0.04 -0.02 -0.04 6.97 6.93 1pjwA13 HIS 104 HE1 -0.02 0.02 0.05 -0.04 7.75 7.76 1pjwA13 TRP 105 H 0.15 0.33 0.12 -0.55 7.97 8.02 1pjwA13 TRP 105 HA -0.14 0.01 0.38 -0.75 4.62 4.11 1pjwA13 TRP 105 HB2 -0.07 0.00 0.13 -0.04 3.23 3.25 1pjwA13 TRP 105 HB3 -0.06 0.02 0.29 -0.04 3.23 3.45 1pjwA13 TRP 105 HD1 -0.02 0.00 -0.02 -0.04 7.22 7.15 1pjwA13 TRP 105 HE1 0.00 0.02 -0.04 -0.04 10.20 10.14 1pjwA13 TRP 105 HE3 -0.07 -0.10 0.02 -0.04 7.59 7.41 1pjwA13 TRP 105 HZ2 -0.00 0.00 -0.01 -0.04 7.44 7.39 1pjwA13 TRP 105 HZ3 -0.04 0.09 -0.10 -0.04 7.13 7.04 1pjwA13 TRP 105 HH2 -0.03 0.02 -0.01 -0.04 7.19 7.14 1pjwA13 HIS 106 H 0.36 0.18 0.34 -0.55 8.41 8.74 1pjwA13 HIS 106 HA -0.50 0.03 0.86 -0.75 4.63 4.26 1pjwA13 HIS 106 HB2 0.04 0.10 0.13 -0.04 3.26 3.50 1pjwA13 HIS 106 HB3 -0.02 0.01 0.29 -0.04 3.20 3.43 1pjwA13 HIS 106 HD2 -0.03 -0.04 0.03 -0.04 6.97 6.89 1pjwA13 HIS 106 HE1 -0.13 -0.07 -0.17 -0.04 7.75 7.34 1pjwA13 LYS 107 H -0.93 0.25 0.09 -0.55 8.42 7.27 1pjwA13 LYS 107 HA -0.63 0.11 0.53 -0.75 4.32 3.59 1pjwA13 LYS 107 HB2 -0.15 -0.01 0.12 -0.04 1.87 1.79 1pjwA13 LYS 107 HB3 -1.01 0.06 0.09 -0.04 1.79 0.89 1pjwA13 LYS 107 HG2 -0.45 0.17 0.06 -0.04 1.46 1.20 1pjwA13 LYS 107 HG3 -0.25 0.01 -0.21 -0.04 1.46 0.96 1pjwA13 LYS 107 HD2 -0.04 0.03 0.03 -0.04 1.69 1.67 1pjwA13 LYS 107 HD3 -0.06 -0.13 0.06 -0.04 1.68 1.51 1pjwA13 LYS 107 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1pjwA13 LYS 107 HE3 -0.08 -0.02 -0.17 -0.04 2.99 2.68 1pjwA13 ALA 108 H -0.42 -0.03 -0.28 -0.55 8.40 7.13 1pjwA13 ALA 108 HA -0.21 0.21 0.82 -0.75 4.34 4.41 1pjwA13 ALA 108 HB3 -0.06 -0.01 -0.03 -0.04 1.41 1.27 1pjwA13 GLY 109 H -0.16 0.16 -0.01 -0.55 8.43 7.87 1pjwA13 GLY 109 HA2 -0.23 0.13 0.58 -0.51 4.01 3.98 1pjwA13 GLY 109 HA3 -0.15 0.02 0.30 -0.51 4.01 3.67 1pjwA13 SER 110 H -0.06 0.12 0.15 -0.55 8.46 8.12 1pjwA13 SER 110 HA -0.01 0.14 0.69 -0.75 4.49 4.55 1pjwA13 SER 110 HB2 -0.02 0.02 0.03 -0.04 3.95 3.93 1pjwA13 SER 110 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 1pjwA13 THR 111 H -0.00 0.24 0.08 -0.55 8.28 8.05 1pjwA13 THR 111 HA -0.01 0.11 0.27 -0.75 4.39 4.01 1pjwA13 THR 111 HB -0.01 0.18 -0.16 -0.04 4.32 4.29 1pjwA13 THR 111 HG23 0.01 0.03 -0.22 -0.04 1.22 1.00