============================================================================= 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 5.384 18.168 12.414 -99.200 -91.000 PHE 17 1.000 -1.681 8.119 -0.385 -99.200 -91.000 PHE 19 1.000 -6.587 5.025 -4.240 -99.200 -91.000 HIS 28 0.900 3.998 -16.452 2.725 -99.200 -91.000 TYR 37 0.840 0.911 14.514 -0.791 -99.200 -91.000 PHE 69 1.000 2.564 9.033 9.807 -99.200 -91.000 PHE 87 1.000 -6.524 -15.307 3.157 -99.200 -91.000 TYR 91 0.840 -15.336 -1.305 0.930 -99.200 -91.000 HIS 103 0.900 -12.465 4.600 -5.065 -99.200 -91.000 HIS 104 0.900 -14.639 -3.106 -1.808 -99.200 -91.000 TRP 105 1.040 -7.225 -0.036 -4.239 -99.200 -91.000 TRP6 105 1.020 -7.031 -0.097 -6.627 -99.200 -91.000 HIS 106 0.900 -10.110 -6.577 -7.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjwA10 ASP 1 HA 0.00 -0.04 0.14 -0.75 4.63 3.98 1pjwA10 ASP 1 HB2 0.00 -0.02 0.05 -0.04 2.71 2.70 1pjwA10 ASP 1 HB3 0.00 0.02 0.03 -0.04 2.70 2.70 1pjwA10 LYS 2 H 0.00 0.20 0.15 -0.55 8.42 8.21 1pjwA10 LYS 2 HA 0.00 0.08 0.48 -0.75 4.32 4.13 1pjwA10 LYS 2 HB2 0.00 -0.04 0.11 -0.04 1.87 1.91 1pjwA10 LYS 2 HB3 0.00 0.22 -0.17 -0.04 1.79 1.80 1pjwA10 LYS 2 HG2 0.00 0.01 -0.23 -0.04 1.46 1.20 1pjwA10 LYS 2 HG3 0.00 -0.08 -0.14 -0.04 1.46 1.20 1pjwA10 LYS 2 HD2 0.01 -0.08 -0.21 -0.04 1.69 1.36 1pjwA10 LYS 2 HD3 0.00 0.21 -0.15 -0.04 1.68 1.70 1pjwA10 LYS 2 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1pjwA10 LYS 2 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.85 1pjwA10 LEU 3 H 0.00 0.13 0.16 -0.55 8.37 8.12 1pjwA10 LEU 3 HA 0.01 0.10 0.71 -0.75 4.35 4.41 1pjwA10 LEU 3 HB2 0.00 -0.03 0.18 -0.04 1.64 1.75 1pjwA10 LEU 3 HB3 0.00 0.05 -0.01 -0.04 1.64 1.64 1pjwA10 LEU 3 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 1pjwA10 LEU 3 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.92 1pjwA10 LEU 3 HD23 0.01 0.02 0.09 -0.04 0.89 0.97 1pjwA10 ALA 4 H 0.01 0.16 0.23 -0.55 8.40 8.26 1pjwA10 ALA 4 HA 0.01 0.20 0.87 -0.75 4.34 4.67 1pjwA10 ALA 4 HB3 0.01 0.01 0.03 -0.04 1.41 1.43 1pjwA10 LEU 5 H 0.02 0.17 0.05 -0.55 8.37 8.06 1pjwA10 LEU 5 HA 0.03 0.20 0.82 -0.75 4.35 4.65 1pjwA10 LEU 5 HB2 0.02 -0.01 0.09 -0.04 1.64 1.69 1pjwA10 LEU 5 HB3 0.02 0.01 0.26 -0.04 1.64 1.89 1pjwA10 LEU 5 HG 0.04 0.01 0.04 -0.04 1.64 1.69 1pjwA10 LEU 5 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.76 1pjwA10 LEU 5 HD23 0.01 0.00 0.01 -0.04 0.89 0.88 1pjwA10 LYS 6 H 0.03 0.27 -0.26 -0.55 8.42 7.91 1pjwA10 LYS 6 HA 0.03 0.17 0.88 -0.75 4.32 4.65 1pjwA10 LYS 6 HB2 0.02 -0.02 -0.18 -0.04 1.87 1.65 1pjwA10 LYS 6 HB3 0.02 -0.01 0.06 -0.04 1.79 1.82 1pjwA10 LYS 6 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.35 1pjwA10 LYS 6 HG3 0.02 0.01 -0.19 -0.04 1.46 1.26 1pjwA10 LYS 6 HD2 0.02 0.08 0.02 -0.04 1.69 1.76 1pjwA10 LYS 6 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1pjwA10 LYS 6 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1pjwA10 LYS 6 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 1pjwA10 GLY 7 H 0.04 0.25 0.05 -0.55 8.43 8.22 1pjwA10 GLY 7 HA2 0.05 0.02 0.59 -0.51 4.01 4.17 1pjwA10 GLY 7 HA3 0.07 0.06 0.26 -0.51 4.01 3.90 1pjwA10 THR 8 H 0.04 0.07 0.11 -0.55 8.28 7.95 1pjwA10 THR 8 HA -0.02 -0.02 0.37 -0.75 4.39 3.97 1pjwA10 THR 8 HB -0.13 0.12 0.05 -0.04 4.32 4.32 1pjwA10 THR 8 HG23 -0.09 -0.01 0.10 -0.04 1.22 1.18 1pjwA10 THR 9 H -0.07 -0.00 0.16 -0.55 8.28 7.83 1pjwA10 THR 9 HA -0.02 0.06 0.37 -0.75 4.39 4.05 1pjwA10 THR 9 HB -0.05 -0.02 0.17 -0.04 4.32 4.38 1pjwA10 THR 9 HG23 -0.13 -0.01 -0.11 -0.04 1.22 0.93 1pjwA10 TYR 10 H 0.01 0.20 0.21 -0.55 8.29 8.16 1pjwA10 TYR 10 HA -0.06 0.06 0.47 -0.75 4.56 4.28 1pjwA10 TYR 10 HB2 -0.11 0.06 -0.41 -0.04 3.06 2.56 1pjwA10 TYR 10 HB3 -0.14 0.04 -0.03 -0.04 2.98 2.80 1pjwA10 TYR 10 HD2 -0.06 -0.07 0.00 -0.04 7.15 6.98 1pjwA10 TYR 10 HE2 -0.03 -0.04 0.00 -0.04 6.85 6.74 1pjwA10 GLY 11 H 0.30 0.16 0.16 -0.55 8.43 8.50 1pjwA10 GLY 11 HA2 -0.00 0.19 0.89 -0.51 4.01 4.58 1pjwA10 GLY 11 HA3 0.03 0.03 0.30 -0.51 4.01 3.86 1pjwA10 MET 12 H -0.04 0.20 0.16 -0.55 8.47 8.24 1pjwA10 MET 12 HA -0.14 -0.07 0.97 -0.75 4.52 4.52 1pjwA10 MET 12 HB2 -0.05 0.13 -0.04 -0.04 2.15 2.15 1pjwA10 MET 12 HB3 -0.11 -0.00 -0.05 -0.04 2.03 1.83 1pjwA10 MET 12 HG2 -0.04 0.00 0.11 -0.04 2.63 2.67 1pjwA10 MET 12 HG3 -0.03 -0.03 0.33 -0.04 2.56 2.78 1pjwA10 MET 12 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.07 1pjwA10 CYS 13 H -0.08 0.05 0.06 -0.55 8.50 7.97 1pjwA10 CYS 13 HA -0.01 0.07 0.83 -0.75 4.58 4.71 1pjwA10 CYS 13 HB2 0.03 0.03 -0.03 -0.04 2.97 2.96 1pjwA10 CYS 13 HB3 0.01 0.02 -0.04 -0.04 2.97 2.91 1pjwA10 THR 14 H -0.02 0.11 0.00 -0.55 8.28 7.82 1pjwA10 THR 14 HA 0.17 0.14 0.42 -0.75 4.39 4.36 1pjwA10 THR 14 HB -0.29 -0.06 -0.03 -0.04 4.32 3.90 1pjwA10 THR 14 HG23 -0.34 0.00 -0.03 -0.04 1.22 0.81 1pjwA10 GLU 15 H 0.04 0.12 0.03 -0.55 8.60 8.24 1pjwA10 GLU 15 HA -0.02 0.13 0.27 -0.75 4.29 3.92 1pjwA10 GLU 15 HB2 0.01 -0.10 0.12 -0.04 2.09 2.08 1pjwA10 GLU 15 HB3 0.03 0.07 0.03 -0.04 1.99 2.07 1pjwA10 GLU 15 HG2 0.01 0.20 0.21 -0.04 2.34 2.71 1pjwA10 GLU 15 HG3 0.00 -0.32 0.20 -0.04 2.34 2.19 1pjwA10 LYS 16 H 0.20 -0.04 -1.10 -0.55 8.42 6.92 1pjwA10 LYS 16 HA 0.06 0.22 0.71 -0.75 4.32 4.55 1pjwA10 LYS 16 HB2 0.03 -0.08 -0.26 -0.04 1.87 1.53 1pjwA10 LYS 16 HB3 -0.04 0.14 -0.04 -0.04 1.79 1.81 1pjwA10 LYS 16 HG2 0.06 -0.21 -0.42 -0.04 1.46 0.85 1pjwA10 LYS 16 HG3 0.02 -0.08 -0.12 -0.04 1.46 1.24 1pjwA10 LYS 16 HD2 -0.03 0.10 0.02 -0.04 1.69 1.73 1pjwA10 LYS 16 HD3 0.00 -0.03 -0.09 -0.04 1.68 1.52 1pjwA10 LYS 16 HE2 -0.03 -0.19 0.09 -0.04 2.99 2.82 1pjwA10 LYS 16 HE3 -0.05 0.13 0.13 -0.04 2.99 3.16 1pjwA10 PHE 17 H 0.17 0.23 -0.33 -0.55 8.34 7.86 1pjwA10 PHE 17 HA -0.03 0.13 0.54 -0.75 4.62 4.51 1pjwA10 PHE 17 HB2 -0.08 0.03 -0.01 -0.04 3.15 3.06 1pjwA10 PHE 17 HB3 -0.41 -0.04 -0.14 -0.04 3.06 2.42 1pjwA10 PHE 17 HD2 0.06 0.00 -0.24 -0.04 7.28 7.06 1pjwA10 PHE 17 HE2 -0.02 -0.01 -0.12 -0.04 7.38 7.20 1pjwA10 PHE 17 HZ -0.03 -0.01 -0.13 -0.04 7.32 7.11 1pjwA10 SER 18 H -0.37 0.19 -0.07 -0.55 8.46 7.66 1pjwA10 SER 18 HA -0.23 0.20 0.88 -0.75 4.49 4.58 1pjwA10 SER 18 HB2 -0.09 0.13 -0.10 -0.04 3.95 3.85 1pjwA10 SER 18 HB3 -0.12 -0.28 0.29 -0.04 3.93 3.78 1pjwA10 PHE 19 H -0.72 0.21 -0.04 -0.55 8.34 7.24 1pjwA10 PHE 19 HA -0.02 -0.02 0.31 -0.75 4.62 4.14 1pjwA10 PHE 19 HB2 0.50 0.02 0.13 -0.04 3.15 3.76 1pjwA10 PHE 19 HB3 0.37 0.05 -0.03 -0.04 3.06 3.40 1pjwA10 PHE 19 HD2 0.26 0.01 -0.04 -0.04 7.28 7.46 1pjwA10 PHE 19 HE2 0.21 0.01 -0.08 -0.04 7.38 7.48 1pjwA10 PHE 19 HZ 0.21 0.02 -0.05 -0.04 7.32 7.45 1pjwA10 ALA 20 H -0.03 0.38 0.66 -0.55 8.40 8.86 1pjwA10 ALA 20 HA 0.06 0.04 0.60 -0.75 4.34 4.27 1pjwA10 ALA 20 HB3 -0.03 -0.03 0.19 -0.04 1.41 1.49 1pjwA10 LYS 21 H -0.06 0.18 0.12 -0.55 8.42 8.10 1pjwA10 LYS 21 HA -0.03 0.14 0.80 -0.75 4.32 4.47 1pjwA10 LYS 21 HB2 -0.10 -0.12 0.05 -0.04 1.87 1.67 1pjwA10 LYS 21 HB3 -0.06 0.03 0.06 -0.04 1.79 1.78 1pjwA10 LYS 21 HG2 -0.02 0.31 -0.55 -0.04 1.46 1.16 1pjwA10 LYS 21 HG3 -0.05 -0.02 -0.25 -0.04 1.46 1.11 1pjwA10 LYS 21 HD2 -0.05 -0.02 -0.08 -0.04 1.69 1.51 1pjwA10 LYS 21 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.57 1pjwA10 LYS 21 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.83 1pjwA10 LYS 21 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1pjwA10 ASN 22 H -0.11 0.10 0.09 -0.55 8.53 8.06 1pjwA10 ASN 22 HA -0.97 0.04 0.38 -0.75 4.76 3.45 1pjwA10 ASN 22 HB2 -0.13 0.04 0.06 -0.04 2.88 2.82 1pjwA10 ASN 22 HB3 -0.03 -0.04 0.11 -0.04 2.79 2.78 1pjwA10 ASN 22 HD21 -0.03 -0.03 0.06 -0.04 7.03 6.99 1pjwA10 ASN 22 HD22 -0.04 0.00 -0.02 -0.04 7.74 7.64 1pjwA10 PRO 23 HA -0.18 0.33 0.49 -0.51 4.44 4.57 1pjwA10 PRO 23 HB2 -0.08 0.01 -0.11 -0.04 2.28 2.06 1pjwA10 PRO 23 HB3 -0.19 0.01 -0.06 -0.04 2.02 1.74 1pjwA10 PRO 23 HG2 -0.05 -0.07 -0.07 -0.04 2.03 1.81 1pjwA10 PRO 23 HG3 -0.10 0.03 -0.08 -0.04 2.03 1.84 1pjwA10 PRO 23 HD2 -0.26 0.07 0.10 -0.04 3.68 3.54 1pjwA10 PRO 23 HD3 -1.02 0.14 0.13 -0.04 3.65 2.85 1pjwA10 ALA 24 H -0.08 0.61 0.40 -0.55 8.40 8.79 1pjwA10 ALA 24 HA -0.03 0.14 0.92 -0.75 4.34 4.61 1pjwA10 ALA 24 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.34 1pjwA10 ASP 25 H -0.00 0.14 0.19 -0.55 8.40 8.18 1pjwA10 ASP 25 HA 0.01 0.35 0.91 -0.75 4.63 5.14 1pjwA10 ASP 25 HB2 0.03 -0.00 0.02 -0.04 2.71 2.72 1pjwA10 ASP 25 HB3 0.03 -0.02 0.05 -0.04 2.70 2.72 1pjwA10 THR 26 H 0.01 0.30 0.28 -0.55 8.28 8.32 1pjwA10 THR 26 HA 0.00 0.20 0.86 -0.75 4.39 4.70 1pjwA10 THR 26 HB 0.00 -0.02 -0.05 -0.04 4.32 4.21 1pjwA10 THR 26 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 1pjwA10 GLY 27 H 0.03 -0.05 0.04 -0.55 8.43 7.90 1pjwA10 GLY 27 HA2 0.03 0.24 0.74 -0.51 4.01 4.51 1pjwA10 GLY 27 HA3 0.04 -0.01 0.33 -0.51 4.01 3.86 1pjwA10 HIS 28 H 0.11 0.21 0.03 -0.55 8.41 8.21 1pjwA10 HIS 28 HA 0.02 0.18 0.92 -0.75 4.63 5.00 1pjwA10 HIS 28 HB2 0.01 0.03 -0.10 -0.04 3.26 3.16 1pjwA10 HIS 28 HB3 0.01 0.01 0.18 -0.04 3.20 3.36 1pjwA10 HIS 28 HD2 0.01 -0.00 0.00 -0.04 6.97 6.94 1pjwA10 HIS 28 HE1 0.04 -0.00 -0.03 -0.04 7.75 7.71 1pjwA10 GLY 29 H 0.11 0.15 0.05 -0.55 8.43 8.19 1pjwA10 GLY 29 HA2 -0.02 0.08 0.28 -0.51 4.01 3.84 1pjwA10 GLY 29 HA3 -0.14 0.20 0.73 -0.51 4.01 4.29 1pjwA10 THR 30 H 0.03 -0.02 -0.07 -0.55 8.28 7.67 1pjwA10 THR 30 HA -0.01 0.24 0.81 -0.75 4.39 4.68 1pjwA10 THR 30 HB -0.00 0.08 -0.05 -0.04 4.32 4.30 1pjwA10 THR 30 HG23 -0.01 0.08 -0.43 -0.04 1.22 0.83 1pjwA10 VAL 31 H -0.01 0.41 0.19 -0.55 8.24 8.28 1pjwA10 VAL 31 HA -0.01 0.39 1.05 -0.75 4.13 4.80 1pjwA10 VAL 31 HB -0.01 0.13 0.29 -0.04 2.12 2.48 1pjwA10 VAL 31 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.72 1pjwA10 VAL 31 HG23 0.01 -0.07 -0.21 -0.04 0.95 0.64 1pjwA10 VAL 32 H -0.04 0.71 0.38 -0.55 8.24 8.75 1pjwA10 VAL 32 HA -0.04 0.26 1.06 -0.75 4.13 4.66 1pjwA10 VAL 32 HB -0.04 -0.01 0.01 -0.04 2.12 2.04 1pjwA10 VAL 32 HG13 -0.04 0.00 0.01 -0.04 0.97 0.91 1pjwA10 VAL 32 HG23 -0.02 0.00 -0.22 -0.04 0.95 0.67 1pjwA10 ILE 33 H -0.06 0.63 0.37 -0.55 8.25 8.63 1pjwA10 ILE 33 HA -0.14 0.26 0.59 -0.75 4.18 4.14 1pjwA10 ILE 33 HB -0.18 0.02 -0.34 -0.04 1.89 1.36 1pjwA10 ILE 33 HG12 -0.13 -0.12 -0.24 -0.04 1.49 0.95 1pjwA10 ILE 33 HG13 -0.25 0.30 0.05 -0.04 1.21 1.28 1pjwA10 ILE 33 HG23 -0.06 -0.05 -0.23 -0.04 0.93 0.55 1pjwA10 ILE 33 HD13 -0.34 -0.03 -0.14 -0.04 0.88 0.33 1pjwA10 GLU 34 H -0.13 0.29 0.09 -0.55 8.60 8.31 1pjwA10 GLU 34 HA -0.10 0.45 1.13 -0.75 4.29 5.01 1pjwA10 GLU 34 HB2 -0.07 -0.04 -0.21 -0.04 2.09 1.74 1pjwA10 GLU 34 HB3 -0.07 -0.11 0.13 -0.04 1.99 1.91 1pjwA10 GLU 34 HG2 -0.05 -0.09 -0.10 -0.04 2.34 2.06 1pjwA10 GLU 34 HG3 -0.07 0.15 -0.35 -0.04 2.34 2.03 1pjwA10 LEU 35 H -0.22 0.31 0.06 -0.55 8.37 7.97 1pjwA10 LEU 35 HA -0.20 0.22 1.08 -0.75 4.35 4.70 1pjwA10 LEU 35 HB2 -1.03 0.01 -0.10 -0.04 1.64 0.49 1pjwA10 LEU 35 HB3 -0.63 -0.08 -0.38 -0.04 1.64 0.51 1pjwA10 LEU 35 HG -0.12 -0.04 -0.46 -0.04 1.64 0.98 1pjwA10 LEU 35 HD13 -0.18 0.01 -0.22 -0.04 0.93 0.50 1pjwA10 LEU 35 HD23 0.10 0.01 -0.20 -0.04 0.89 0.76 1pjwA10 SER 36 H -0.18 0.55 0.30 -0.55 8.46 8.59 1pjwA10 SER 36 HA -0.09 0.29 0.26 -0.75 4.49 4.19 1pjwA10 SER 36 HB2 -0.08 -0.01 0.05 -0.04 3.95 3.87 1pjwA10 SER 36 HB3 -0.06 0.03 -0.25 -0.04 3.93 3.60 1pjwA10 TYR 37 H 0.06 0.43 0.12 -0.55 8.29 8.35 1pjwA10 TYR 37 HA 0.05 0.30 0.79 -0.75 4.56 4.94 1pjwA10 TYR 37 HB2 0.17 -0.09 0.07 -0.04 3.06 3.16 1pjwA10 TYR 37 HB3 0.02 0.42 0.40 -0.04 2.98 3.78 1pjwA10 TYR 37 HD2 0.12 0.12 -0.13 -0.04 7.15 7.22 1pjwA10 TYR 37 HE2 0.03 -0.07 -0.10 -0.04 6.85 6.67 1pjwA10 SER 38 H -0.12 0.53 0.09 -0.55 8.46 8.41 1pjwA10 SER 38 HA -0.28 0.18 0.64 -0.75 4.49 4.27 1pjwA10 SER 38 HB2 -0.10 0.07 0.05 -0.04 3.95 3.92 1pjwA10 SER 38 HB3 -0.11 -0.06 0.19 -0.04 3.93 3.91 1pjwA10 GLY 39 H -1.21 0.44 -0.20 -0.55 8.43 6.92 1pjwA10 GLY 39 HA2 -0.19 0.14 0.93 -0.51 4.01 4.37 1pjwA10 GLY 39 HA3 -0.39 0.05 0.23 -0.51 4.01 3.39 1pjwA10 SER 40 H -0.07 0.20 0.08 -0.55 8.46 8.12 1pjwA10 SER 40 HA -0.04 0.15 0.49 -0.75 4.49 4.33 1pjwA10 SER 40 HB2 -0.03 0.03 0.11 -0.04 3.95 4.03 1pjwA10 SER 40 HB3 -0.04 -0.00 0.09 -0.04 3.93 3.94 1pjwA10 ASP 41 H 0.04 0.02 -0.73 -0.55 8.40 7.18 1pjwA10 ASP 41 HA 0.03 0.14 0.65 -0.75 4.63 4.70 1pjwA10 ASP 41 HB2 0.10 0.05 -0.10 -0.04 2.71 2.73 1pjwA10 ASP 41 HB3 0.05 0.03 0.02 -0.04 2.70 2.76 1pjwA10 GLY 42 H 0.09 0.13 -0.25 -0.55 8.43 7.85 1pjwA10 GLY 42 HA2 0.10 -0.03 0.27 -0.51 4.01 3.84 1pjwA10 GLY 42 HA3 0.06 0.16 0.69 -0.51 4.01 4.40 1pjwA10 PRO 43 HA -0.05 0.14 0.64 -0.51 4.44 4.67 1pjwA10 PRO 43 HB2 -0.08 -0.09 0.08 -0.04 2.28 2.15 1pjwA10 PRO 43 HB3 -0.02 -0.11 0.37 -0.04 2.02 2.22 1pjwA10 PRO 43 HG2 -0.06 0.01 0.09 -0.04 2.03 2.03 1pjwA10 PRO 43 HG3 -0.02 -0.00 0.07 -0.04 2.03 2.04 1pjwA10 PRO 43 HD2 0.01 0.14 0.28 -0.04 3.68 4.07 1pjwA10 PRO 43 HD3 0.03 0.09 0.22 -0.04 3.65 3.95 1pjwA10 CYS 44 H -0.17 0.22 0.14 -0.55 8.50 8.13 1pjwA10 CYS 44 HA -0.17 0.09 0.43 -0.75 4.58 4.17 1pjwA10 CYS 44 HB2 -0.07 0.09 -0.31 -0.04 2.97 2.64 1pjwA10 CYS 44 HB3 -0.09 -0.26 0.10 -0.04 2.97 2.68 1pjwA10 LYS 45 H -0.21 0.27 0.24 -0.55 8.42 8.17 1pjwA10 LYS 45 HA 0.13 -0.02 0.55 -0.75 4.32 4.23 1pjwA10 LYS 45 HB2 -0.24 -0.12 0.08 -0.04 1.87 1.56 1pjwA10 LYS 45 HB3 -0.87 0.09 -0.06 -0.04 1.79 0.91 1pjwA10 LYS 45 HG2 -0.35 0.30 0.16 -0.04 1.46 1.53 1pjwA10 LYS 45 HG3 -0.70 0.03 -0.16 -0.04 1.46 0.59 1pjwA10 LYS 45 HD2 -1.70 0.03 -0.13 -0.04 1.69 -0.15 1pjwA10 LYS 45 HD3 -0.38 -0.18 -0.39 -0.04 1.68 0.68 1pjwA10 LYS 45 HE2 -0.45 0.06 -0.07 -0.04 2.99 2.49 1pjwA10 LYS 45 HE3 -0.44 0.04 -0.12 -0.04 2.99 2.43 1pjwA10 ILE 46 H 0.30 0.62 0.54 -0.55 8.25 9.17 1pjwA10 ILE 46 HA -0.18 0.03 0.49 -0.75 4.18 3.77 1pjwA10 ILE 46 HB -0.17 0.04 0.19 -0.04 1.89 1.91 1pjwA10 ILE 46 HG12 -0.18 0.03 -0.09 -0.04 1.49 1.21 1pjwA10 ILE 46 HG13 0.02 0.02 -0.13 -0.04 1.21 1.07 1pjwA10 ILE 46 HG23 -1.03 -0.01 -0.12 -0.04 0.93 -0.26 1pjwA10 ILE 46 HD13 0.17 -0.00 -0.17 -0.04 0.88 0.84 1pjwA10 PRO 47 HA 0.01 0.11 0.44 -0.51 4.44 4.49 1pjwA10 PRO 47 HB2 -0.02 0.24 0.37 -0.04 2.28 2.82 1pjwA10 PRO 47 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 1pjwA10 PRO 47 HG2 -0.06 0.01 -0.21 -0.04 2.03 1.73 1pjwA10 PRO 47 HG3 -0.04 -0.01 0.07 -0.04 2.03 2.01 1pjwA10 PRO 47 HD2 -0.15 -0.02 -0.09 -0.04 3.68 3.38 1pjwA10 PRO 47 HD3 -0.07 0.45 0.12 -0.04 3.65 4.11 1pjwA10 ILE 48 H -0.06 0.54 0.03 -0.55 8.25 8.21 1pjwA10 ILE 48 HA -0.01 0.23 0.97 -0.75 4.18 4.61 1pjwA10 ILE 48 HB -0.09 0.05 -0.03 -0.04 1.89 1.78 1pjwA10 ILE 48 HG12 -0.34 -0.02 -0.17 -0.04 1.49 0.91 1pjwA10 ILE 48 HG13 -0.04 -0.02 -0.13 -0.04 1.21 0.97 1pjwA10 ILE 48 HG23 0.13 -0.02 -0.28 -0.04 0.93 0.71 1pjwA10 ILE 48 HD13 -0.39 0.06 -0.63 -0.04 0.88 -0.12 1pjwA10 VAL 49 H 0.05 0.39 0.24 -0.55 8.24 8.37 1pjwA10 VAL 49 HA 0.03 0.19 0.91 -0.75 4.13 4.51 1pjwA10 VAL 49 HB 0.03 0.00 -0.01 -0.04 2.12 2.10 1pjwA10 VAL 49 HG13 0.01 -0.00 -0.26 -0.04 0.97 0.68 1pjwA10 VAL 49 HG23 0.04 0.06 0.17 -0.04 0.95 1.18 1pjwA10 SER 50 H 0.05 0.25 0.07 -0.55 8.46 8.28 1pjwA10 SER 50 HA 0.12 0.19 0.87 -0.75 4.49 4.91 1pjwA10 SER 50 HB2 0.05 0.04 -0.10 -0.04 3.95 3.89 1pjwA10 SER 50 HB3 0.05 -0.12 -0.03 -0.04 3.93 3.79 1pjwA10 VAL 51 H 0.12 0.56 0.11 -0.55 8.24 8.48 1pjwA10 VAL 51 HA 0.05 -0.21 1.12 -0.75 4.13 4.33 1pjwA10 VAL 51 HB 0.07 0.15 0.28 -0.04 2.12 2.58 1pjwA10 VAL 51 HG13 0.04 -0.04 -0.20 -0.04 0.97 0.73 1pjwA10 VAL 51 HG23 0.13 -0.00 0.11 -0.04 0.95 1.15 1pjwA10 ALA 52 H 0.04 0.12 0.18 -0.55 8.40 8.19 1pjwA10 ALA 52 HA 0.03 0.16 0.40 -0.75 4.34 4.17 1pjwA10 ALA 52 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1pjwA10 SER 53 H -0.01 0.91 0.38 -0.55 8.46 9.19 1pjwA10 SER 53 HA -0.02 -0.05 0.33 -0.75 4.49 4.00 1pjwA10 SER 53 HB2 -0.15 0.17 0.12 -0.04 3.95 4.05 1pjwA10 SER 53 HB3 -0.36 -0.00 -0.04 -0.04 3.93 3.49 1pjwA10 LEU 54 H 0.39 0.11 0.20 -0.55 8.37 8.52 1pjwA10 LEU 54 HA 0.23 -0.01 0.25 -0.75 4.35 4.06 1pjwA10 LEU 54 HB2 0.04 0.02 0.19 -0.04 1.64 1.86 1pjwA10 LEU 54 HB3 0.05 0.06 0.17 -0.04 1.64 1.88 1pjwA10 LEU 54 HG 0.08 -0.06 0.22 -0.04 1.64 1.84 1pjwA10 LEU 54 HD13 0.04 -0.00 0.04 -0.04 0.93 0.96 1pjwA10 LEU 54 HD23 0.03 -0.01 0.02 -0.04 0.89 0.90 1pjwA10 ASN 55 H 0.22 0.19 -0.00 -0.55 8.53 8.40 1pjwA10 ASN 55 HA 0.06 0.16 0.85 -0.75 4.76 5.09 1pjwA10 ASN 55 HB2 0.06 0.00 -0.28 -0.04 2.88 2.62 1pjwA10 ASN 55 HB3 0.06 0.03 0.24 -0.04 2.79 3.08 1pjwA10 ASN 55 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 1pjwA10 ASN 55 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.64 1pjwA10 ASP 56 H 0.04 0.23 -0.03 -0.55 8.40 8.08 1pjwA10 ASP 56 HA 0.01 0.21 0.65 -0.75 4.63 4.74 1pjwA10 ASP 56 HB2 -0.03 -0.00 0.03 -0.04 2.71 2.67 1pjwA10 ASP 56 HB3 -0.06 0.05 0.11 -0.04 2.70 2.76 1pjwA10 MET 57 H 0.02 -0.06 -0.38 -0.55 8.47 7.50 1pjwA10 MET 57 HA 0.00 0.23 0.82 -0.75 4.52 4.82 1pjwA10 MET 57 HB2 0.01 -0.05 -0.14 -0.04 2.15 1.92 1pjwA10 MET 57 HB3 0.01 0.01 -0.05 -0.04 2.03 1.96 1pjwA10 MET 57 HG2 0.01 0.02 0.09 -0.04 2.63 2.71 1pjwA10 MET 57 HG3 0.00 0.03 0.04 -0.04 2.56 2.59 1pjwA10 MET 57 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1pjwA10 THR 58 H 0.02 -0.05 -0.11 -0.55 8.28 7.59 1pjwA10 THR 58 HA 0.01 0.26 0.90 -0.75 4.39 4.80 1pjwA10 THR 58 HB 0.02 -0.06 0.03 -0.04 4.32 4.27 1pjwA10 THR 58 HG23 0.01 0.04 -0.01 -0.04 1.22 1.21 1pjwA10 PRO 59 HA 0.02 0.02 0.44 -0.51 4.44 4.41 1pjwA10 PRO 59 HB2 0.01 0.08 -0.03 -0.04 2.28 2.29 1pjwA10 PRO 59 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1pjwA10 PRO 59 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 1pjwA10 PRO 59 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1pjwA10 PRO 59 HD2 0.01 0.09 0.23 -0.04 3.68 3.96 1pjwA10 PRO 59 HD3 0.01 0.19 0.11 -0.04 3.65 3.91 1pjwA10 VAL 60 H 0.02 0.09 0.33 -0.55 8.24 8.13 1pjwA10 VAL 60 HA -0.01 0.19 0.84 -0.75 4.13 4.40 1pjwA10 VAL 60 HB 0.01 -0.26 0.23 -0.04 2.12 2.06 1pjwA10 VAL 60 HG13 -0.04 0.01 0.02 -0.04 0.97 0.92 1pjwA10 VAL 60 HG23 0.01 0.11 -0.28 -0.04 0.95 0.76 1pjwA10 GLY 61 H 0.02 0.10 0.57 -0.55 8.43 8.57 1pjwA10 GLY 61 HA2 -0.01 -0.03 0.52 -0.51 4.01 3.99 1pjwA10 GLY 61 HA3 0.03 -0.01 0.24 -0.51 4.01 3.76 1pjwA10 ARG 62 H -0.01 0.10 -0.00 -0.55 8.46 8.00 1pjwA10 ARG 62 HA -0.01 0.20 0.89 -0.75 4.34 4.66 1pjwA10 ARG 62 HB2 -0.02 -0.04 0.01 -0.04 1.90 1.80 1pjwA10 ARG 62 HB3 -0.02 0.06 -0.01 -0.04 1.80 1.79 1pjwA10 ARG 62 HG2 -0.01 0.08 -0.53 -0.04 1.67 1.17 1pjwA10 ARG 62 HG3 -0.02 0.13 -0.14 -0.04 1.67 1.60 1pjwA10 ARG 62 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.12 1pjwA10 ARG 62 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.08 1pjwA10 LEU 63 H -0.02 0.19 0.15 -0.55 8.37 8.13 1pjwA10 LEU 63 HA -0.02 0.19 1.00 -0.75 4.35 4.77 1pjwA10 LEU 63 HB2 -0.06 0.02 0.17 -0.04 1.64 1.73 1pjwA10 LEU 63 HB3 -0.05 0.06 0.08 -0.04 1.64 1.70 1pjwA10 LEU 63 HG -0.01 -0.10 -0.21 -0.04 1.64 1.28 1pjwA10 LEU 63 HD13 -0.05 0.02 0.07 -0.04 0.93 0.93 1pjwA10 LEU 63 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 1pjwA10 VAL 64 H -0.02 0.27 -0.15 -0.55 8.24 7.79 1pjwA10 VAL 64 HA -0.03 0.10 0.49 -0.75 4.13 3.94 1pjwA10 VAL 64 HB -0.02 -0.11 -0.09 -0.04 2.12 1.86 1pjwA10 VAL 64 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.82 1pjwA10 VAL 64 HG23 -0.02 -0.02 -0.15 -0.04 0.95 0.72 1pjwA10 THR 65 H -0.03 0.00 0.00 -0.55 8.28 7.71 1pjwA10 THR 65 HA -0.03 0.01 0.37 -0.75 4.39 3.98 1pjwA10 THR 65 HB -0.03 -0.09 0.12 -0.04 4.32 4.28 1pjwA10 THR 65 HG23 -0.04 0.07 -0.09 -0.04 1.22 1.11 1pjwA10 VAL 66 H -0.04 -0.00 0.12 -0.55 8.24 7.76 1pjwA10 VAL 66 HA -0.06 0.05 0.31 -0.75 4.13 3.68 1pjwA10 VAL 66 HB -0.05 -0.04 0.16 -0.04 2.12 2.15 1pjwA10 VAL 66 HG13 -0.02 -0.00 0.09 -0.04 0.97 0.99 1pjwA10 VAL 66 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.88 1pjwA10 ASN 67 H -0.13 0.02 0.13 -0.55 8.53 8.01 1pjwA10 ASN 67 HA -0.38 0.11 0.36 -0.75 4.76 4.10 1pjwA10 ASN 67 HB2 -0.18 -0.05 0.16 -0.04 2.88 2.77 1pjwA10 ASN 67 HB3 -1.30 -0.04 -0.10 -0.04 2.79 1.31 1pjwA10 ASN 67 HD21 0.06 -0.03 0.02 -0.04 7.03 7.04 1pjwA10 ASN 67 HD22 0.07 0.01 0.01 -0.04 7.74 7.79 1pjwA10 PRO 68 HA -0.17 0.11 0.41 -0.51 4.44 4.28 1pjwA10 PRO 68 HB2 -0.12 0.06 0.32 -0.04 2.28 2.51 1pjwA10 PRO 68 HB3 -0.11 0.01 0.15 -0.04 2.02 2.03 1pjwA10 PRO 68 HG2 -0.25 0.04 0.15 -0.04 2.03 1.93 1pjwA10 PRO 68 HG3 -0.15 0.05 0.15 -0.04 2.03 2.04 1pjwA10 PRO 68 HD2 -0.77 0.04 0.16 -0.04 3.68 3.07 1pjwA10 PRO 68 HD3 -0.30 0.19 0.19 -0.04 3.65 3.69 1pjwA10 PHE 69 H -0.18 0.71 0.05 -0.55 8.34 8.37 1pjwA10 PHE 69 HA -0.11 -0.11 1.07 -0.75 4.62 4.72 1pjwA10 PHE 69 HB2 -0.06 0.04 0.02 -0.04 3.15 3.11 1pjwA10 PHE 69 HB3 -0.10 0.01 -0.21 -0.04 3.06 2.73 1pjwA10 PHE 69 HD2 -0.06 -0.02 -0.07 -0.04 7.28 7.09 1pjwA10 PHE 69 HE2 -0.03 0.05 -0.12 -0.04 7.38 7.24 1pjwA10 PHE 69 HZ -0.02 0.03 -0.08 -0.04 7.32 7.20 1pjwA10 VAL 70 H -0.05 0.56 0.24 -0.55 8.24 8.45 1pjwA10 VAL 70 HA -0.04 0.06 0.44 -0.75 4.13 3.83 1pjwA10 VAL 70 HB -0.42 0.10 0.33 -0.04 2.12 2.09 1pjwA10 VAL 70 HG13 -0.32 0.02 0.15 -0.04 0.97 0.78 1pjwA10 VAL 70 HG23 -0.27 0.01 0.03 -0.04 0.95 0.69 1pjwA10 ALA 71 H 0.02 0.88 0.01 -0.55 8.40 8.76 1pjwA10 ALA 71 HA -0.05 0.11 0.64 -0.75 4.34 4.29 1pjwA10 ALA 71 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1pjwA10 THR 72 H -0.01 0.39 -0.15 -0.55 8.28 7.96 1pjwA10 THR 72 HA 0.00 0.22 0.79 -0.75 4.39 4.64 1pjwA10 THR 72 HB 0.02 -0.24 -0.06 -0.04 4.32 4.00 1pjwA10 THR 72 HG23 0.00 0.05 0.05 -0.04 1.22 1.29 1pjwA10 SER 73 H 0.01 0.18 0.16 -0.55 8.46 8.27 1pjwA10 SER 73 HA 0.02 0.21 0.68 -0.75 4.49 4.65 1pjwA10 SER 73 HB2 0.01 0.06 0.12 -0.04 3.95 4.10 1pjwA10 SER 73 HB3 0.01 -0.00 0.12 -0.04 3.93 4.02 1pjwA10 SER 74 H 0.02 0.03 -0.09 -0.55 8.46 7.87 1pjwA10 SER 74 HA 0.02 0.27 0.83 -0.75 4.49 4.86 1pjwA10 SER 74 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 1pjwA10 SER 74 HB3 0.01 0.04 0.13 -0.04 3.93 4.07 1pjwA10 ALA 75 H 0.06 0.22 -0.38 -0.55 8.40 7.74 1pjwA10 ALA 75 HA 0.06 0.12 0.49 -0.75 4.34 4.25 1pjwA10 ALA 75 HB3 0.07 0.03 0.06 -0.04 1.41 1.53 1pjwA10 ASN 76 H 0.07 0.02 -0.82 -0.55 8.53 7.26 1pjwA10 ASN 76 HA 0.05 0.37 0.67 -0.75 4.76 5.10 1pjwA10 ASN 76 HB2 0.02 -0.03 -0.02 -0.04 2.88 2.81 1pjwA10 ASN 76 HB3 -0.03 -0.01 0.15 -0.04 2.79 2.86 1pjwA10 ASN 76 HD21 0.05 0.05 -0.08 -0.04 7.03 7.00 1pjwA10 ASN 76 HD22 0.07 0.02 -0.05 -0.04 7.74 7.74 1pjwA10 SER 77 H 0.04 0.11 -0.73 -0.55 8.46 7.33 1pjwA10 SER 77 HA -0.02 0.20 0.75 -0.75 4.49 4.67 1pjwA10 SER 77 HB2 -0.01 0.03 -0.16 -0.04 3.95 3.77 1pjwA10 SER 77 HB3 0.00 0.12 -0.08 -0.04 3.93 3.92 1pjwA10 LYS 78 H -0.03 0.14 0.03 -0.55 8.42 8.01 1pjwA10 LYS 78 HA -0.09 -0.01 -0.08 -0.75 4.32 3.39 1pjwA10 LYS 78 HB2 -0.06 0.06 -0.07 -0.04 1.87 1.76 1pjwA10 LYS 78 HB3 -0.04 -0.02 0.07 -0.04 1.79 1.76 1pjwA10 LYS 78 HG2 -0.03 -0.08 0.08 -0.04 1.46 1.39 1pjwA10 LYS 78 HG3 -0.04 0.03 0.07 -0.04 1.46 1.49 1pjwA10 LYS 78 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.66 1pjwA10 LYS 78 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1pjwA10 LYS 78 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1pjwA10 LYS 78 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 1pjwA10 VAL 79 H -0.10 0.50 0.46 -0.55 8.24 8.55 1pjwA10 VAL 79 HA -0.03 0.04 0.42 -0.75 4.13 3.80 1pjwA10 VAL 79 HB -0.03 -0.07 0.11 -0.04 2.12 2.09 1pjwA10 VAL 79 HG13 0.02 0.01 0.13 -0.04 0.97 1.09 1pjwA10 VAL 79 HG23 -0.16 -0.06 0.09 -0.04 0.95 0.77 1pjwA10 LEU 80 H -0.04 0.12 0.15 -0.55 8.37 8.06 1pjwA10 LEU 80 HA -0.07 0.37 1.21 -0.75 4.35 5.10 1pjwA10 LEU 80 HB2 -0.04 -0.01 -0.00 -0.04 1.64 1.55 1pjwA10 LEU 80 HB3 -0.03 -0.07 0.19 -0.04 1.64 1.69 1pjwA10 LEU 80 HG -0.05 0.29 0.12 -0.04 1.64 1.96 1pjwA10 LEU 80 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1pjwA10 LEU 80 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.68 1pjwA10 VAL 81 H -0.06 0.39 0.17 -0.55 8.24 8.19 1pjwA10 VAL 81 HA -0.01 0.18 0.84 -0.75 4.13 4.38 1pjwA10 VAL 81 HB 0.01 -0.02 -0.09 -0.04 2.12 1.97 1pjwA10 VAL 81 HG13 0.07 0.02 0.00 -0.04 0.97 1.03 1pjwA10 VAL 81 HG23 -0.00 0.00 -0.23 -0.04 0.95 0.69 1pjwA10 GLU 82 H -0.01 0.22 0.23 -0.55 8.60 8.49 1pjwA10 GLU 82 HA -0.03 0.44 0.98 -0.75 4.29 4.93 1pjwA10 GLU 82 HB2 -0.02 -0.07 -0.09 -0.04 2.09 1.87 1pjwA10 GLU 82 HB3 -0.02 -0.08 0.00 -0.04 1.99 1.85 1pjwA10 GLU 82 HG2 -0.03 0.24 -0.06 -0.04 2.34 2.46 1pjwA10 GLU 82 HG3 -0.03 0.06 -0.12 -0.04 2.34 2.21 1pjwA10 MET 83 H -0.02 0.63 0.42 -0.55 8.47 8.96 1pjwA10 MET 83 HA -0.01 -0.07 0.97 -0.75 4.52 4.65 1pjwA10 MET 83 HB2 0.01 0.09 0.03 -0.04 2.15 2.24 1pjwA10 MET 83 HB3 0.01 -0.00 -0.23 -0.04 2.03 1.76 1pjwA10 MET 83 HG2 -0.01 -0.02 -0.01 -0.04 2.63 2.55 1pjwA10 MET 83 HG3 0.01 0.02 -0.13 -0.04 2.56 2.42 1pjwA10 MET 83 HE3 -0.04 0.00 -0.20 -0.04 2.10 1.82 1pjwA10 GLU 84 H -0.02 0.38 0.12 -0.55 8.60 8.54 1pjwA10 GLU 84 HA -0.02 0.10 0.82 -0.75 4.29 4.44 1pjwA10 GLU 84 HB2 -0.04 -0.01 0.24 -0.04 2.09 2.24 1pjwA10 GLU 84 HB3 -0.03 0.22 0.11 -0.04 1.99 2.25 1pjwA10 GLU 84 HG2 -0.03 -0.06 -0.09 -0.04 2.34 2.12 1pjwA10 GLU 84 HG3 -0.03 -0.05 0.05 -0.04 2.34 2.28 1pjwA10 PRO 85 HA -0.04 0.10 0.43 -0.51 4.44 4.43 1pjwA10 PRO 85 HB2 -0.01 0.17 -0.12 -0.04 2.28 2.28 1pjwA10 PRO 85 HB3 0.01 -0.11 -0.01 -0.04 2.02 1.87 1pjwA10 PRO 85 HG2 0.01 0.07 -0.15 -0.04 2.03 1.92 1pjwA10 PRO 85 HG3 0.02 -0.01 -0.13 -0.04 2.03 1.88 1pjwA10 PRO 85 HD2 -0.00 0.24 -0.18 -0.04 3.68 3.69 1pjwA10 PRO 85 HD3 -0.00 -0.04 -0.53 -0.04 3.65 3.04 1pjwA10 PRO 86 HA -0.39 0.07 0.39 -0.51 4.44 4.00 1pjwA10 PRO 86 HB2 -0.53 0.11 -0.02 -0.04 2.28 1.80 1pjwA10 PRO 86 HB3 -0.36 0.03 0.09 -0.04 2.02 1.74 1pjwA10 PRO 86 HG2 -0.12 0.03 -0.10 -0.04 2.03 1.79 1pjwA10 PRO 86 HG3 -0.12 0.01 -0.00 -0.04 2.03 1.87 1pjwA10 PRO 86 HD2 -0.05 0.01 -0.01 -0.04 3.68 3.59 1pjwA10 PRO 86 HD3 -0.09 0.26 -0.00 -0.04 3.65 3.78 1pjwA10 PHE 87 H -1.57 0.06 0.12 -0.55 8.34 6.41 1pjwA10 PHE 87 HA 0.03 0.07 0.45 -0.75 4.62 4.41 1pjwA10 PHE 87 HB2 0.02 0.00 0.00 -0.04 3.15 3.13 1pjwA10 PHE 87 HB3 0.03 0.01 0.09 -0.04 3.06 3.15 1pjwA10 PHE 87 HD2 0.02 0.03 0.01 -0.04 7.28 7.30 1pjwA10 PHE 87 HE2 0.01 0.02 0.03 -0.04 7.38 7.40 1pjwA10 PHE 87 HZ 0.01 0.01 0.03 -0.04 7.32 7.33 1pjwA10 GLY 88 H 0.16 0.10 0.20 -0.55 8.43 8.33 1pjwA10 GLY 88 HA2 0.10 -0.02 0.32 -0.51 4.01 3.90 1pjwA10 GLY 88 HA3 0.10 0.21 0.91 -0.51 4.01 4.72 1pjwA10 ASP 89 H -0.03 0.11 0.19 -0.55 8.40 8.12 1pjwA10 ASP 89 HA 0.05 0.28 0.79 -0.75 4.63 5.00 1pjwA10 ASP 89 HB2 -0.26 -0.02 0.12 -0.04 2.71 2.51 1pjwA10 ASP 89 HB3 -0.34 0.00 0.04 -0.04 2.70 2.35 1pjwA10 SER 90 H 0.12 0.47 0.35 -0.55 8.46 8.86 1pjwA10 SER 90 HA 0.07 -0.12 0.83 -0.75 4.49 4.52 1pjwA10 SER 90 HB2 0.12 0.10 -0.23 -0.04 3.95 3.90 1pjwA10 SER 90 HB3 0.08 0.04 -0.29 -0.04 3.93 3.72 1pjwA10 TYR 91 H 0.22 0.62 -0.21 -0.55 8.29 8.38 1pjwA10 TYR 91 HA 0.04 0.06 0.60 -0.75 4.56 4.51 1pjwA10 TYR 91 HB2 0.08 0.10 0.12 -0.04 3.06 3.31 1pjwA10 TYR 91 HB3 0.01 0.01 -0.01 -0.04 2.98 2.95 1pjwA10 TYR 91 HD2 -0.12 -0.10 -0.10 -0.04 7.15 6.78 1pjwA10 TYR 91 HE2 -0.38 0.02 -0.13 -0.04 6.85 6.31 1pjwA10 ILE 92 H 0.25 0.48 0.23 -0.55 8.25 8.67 1pjwA10 ILE 92 HA 0.18 0.36 0.99 -0.75 4.18 4.95 1pjwA10 ILE 92 HB 0.38 0.12 0.22 -0.04 1.89 2.57 1pjwA10 ILE 92 HG12 0.31 -0.03 -0.09 -0.04 1.49 1.63 1pjwA10 ILE 92 HG13 0.22 -0.00 -0.08 -0.04 1.21 1.30 1pjwA10 ILE 92 HG23 0.36 -0.01 -0.15 -0.04 0.93 1.09 1pjwA10 ILE 92 HD13 0.34 -0.00 -0.23 -0.04 0.88 0.95 1pjwA10 VAL 93 H 0.11 0.42 0.27 -0.55 8.24 8.49 1pjwA10 VAL 93 HA 0.06 0.42 1.06 -0.75 4.13 4.92 1pjwA10 VAL 93 HB 0.01 -0.02 0.10 -0.04 2.12 2.17 1pjwA10 VAL 93 HG13 -0.03 0.01 -0.44 -0.04 0.97 0.47 1pjwA10 VAL 93 HG23 -0.06 0.03 -0.36 -0.04 0.95 0.51 1pjwA10 VAL 94 H 0.12 0.62 0.25 -0.55 8.24 8.68 1pjwA10 VAL 94 HA 0.01 0.14 0.77 -0.75 4.13 4.30 1pjwA10 VAL 94 HB 0.11 0.01 0.28 -0.04 2.12 2.48 1pjwA10 VAL 94 HG13 -0.12 -0.02 -0.13 -0.04 0.97 0.66 1pjwA10 VAL 94 HG23 0.37 0.00 -0.11 -0.04 0.95 1.18 1pjwA10 GLY 95 H -0.02 0.65 0.28 -0.55 8.43 8.79 1pjwA10 GLY 95 HA2 -0.01 0.14 0.91 -0.51 4.01 4.55 1pjwA10 GLY 95 HA3 -0.01 -0.01 0.20 -0.51 4.01 3.68 1pjwA10 MET 96 H -0.01 -0.12 0.17 -0.55 8.47 7.96 1pjwA10 MET 96 HA -0.02 0.30 0.91 -0.75 4.52 4.96 1pjwA10 MET 96 HB2 -0.03 -0.02 -0.17 -0.04 2.15 1.90 1pjwA10 MET 96 HB3 -0.00 -0.09 0.10 -0.04 2.03 1.99 1pjwA10 MET 96 HG2 -0.02 0.18 0.19 -0.04 2.63 2.94 1pjwA10 MET 96 HG3 -0.02 -0.39 0.10 -0.04 2.56 2.21 1pjwA10 MET 96 HE3 0.02 -0.06 0.03 -0.04 2.10 2.04 1pjwA10 GLY 97 H -0.01 -0.25 0.17 -0.55 8.43 7.80 1pjwA10 GLY 97 HA2 -0.01 0.10 0.30 -0.51 4.01 3.89 1pjwA10 GLY 97 HA3 -0.00 0.14 0.46 -0.51 4.01 4.10 1pjwA10 ASP 98 H -0.00 -0.11 0.17 -0.55 8.40 7.91 1pjwA10 ASP 98 HA 0.00 0.17 0.60 -0.75 4.63 4.65 1pjwA10 ASP 98 HB2 0.00 -0.11 0.28 -0.04 2.71 2.84 1pjwA10 ASP 98 HB3 0.00 0.09 0.09 -0.04 2.70 2.85 1pjwA10 LYS 99 H 0.00 0.10 0.18 -0.55 8.42 8.15 1pjwA10 LYS 99 HA -0.01 0.17 0.69 -0.75 4.32 4.41 1pjwA10 LYS 99 HB2 0.00 -0.08 -0.13 -0.04 1.87 1.63 1pjwA10 LYS 99 HB3 -0.00 0.04 -0.11 -0.04 1.79 1.69 1pjwA10 LYS 99 HG2 -0.00 0.01 0.14 -0.04 1.46 1.57 1pjwA10 LYS 99 HG3 -0.00 0.05 -0.09 -0.04 1.46 1.37 1pjwA10 LYS 99 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.59 1pjwA10 LYS 99 HD3 -0.00 0.01 0.00 -0.04 1.68 1.64 1pjwA10 LYS 99 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1pjwA10 LYS 99 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 1pjwA10 GLN 100 H -0.01 0.18 0.06 -0.55 8.47 8.15 1pjwA10 GLN 100 HA -0.01 0.08 0.44 -0.75 4.36 4.11 1pjwA10 GLN 100 HB2 -0.02 -0.00 0.15 -0.04 2.15 2.23 1pjwA10 GLN 100 HB3 -0.03 0.03 -0.08 -0.04 2.02 1.90 1pjwA10 GLN 100 HG2 -0.02 0.05 -0.06 -0.04 2.40 2.33 1pjwA10 GLN 100 HG3 -0.01 0.05 -0.11 -0.04 2.39 2.27 1pjwA10 GLN 100 HE21 -0.01 0.06 -0.25 -0.04 6.97 6.73 1pjwA10 GLN 100 HE22 -0.01 0.07 -0.08 -0.04 7.69 7.62 1pjwA10 ILE 101 H 0.00 0.51 0.20 -0.55 8.25 8.42 1pjwA10 ILE 101 HA -0.03 0.10 0.71 -0.75 4.18 4.20 1pjwA10 ILE 101 HB 0.02 0.01 0.32 -0.04 1.89 2.20 1pjwA10 ILE 101 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.42 1pjwA10 ILE 101 HG13 -0.01 -0.06 -0.27 -0.04 1.21 0.83 1pjwA10 ILE 101 HG23 -0.17 -0.00 -0.04 -0.04 0.93 0.68 1pjwA10 ILE 101 HD13 0.02 0.02 0.20 -0.04 0.88 1.07 1pjwA10 ASN 102 H -0.03 0.21 0.16 -0.55 8.53 8.32 1pjwA10 ASN 102 HA 0.01 0.34 1.01 -0.75 4.76 5.36 1pjwA10 ASN 102 HB2 -0.30 -0.03 -0.14 -0.04 2.88 2.37 1pjwA10 ASN 102 HB3 -0.15 -0.02 -0.14 -0.04 2.79 2.44 1pjwA10 ASN 102 HD21 -0.05 -0.00 0.09 -0.04 7.03 7.03 1pjwA10 ASN 102 HD22 -0.00 0.02 0.15 -0.04 7.74 7.87 1pjwA10 HIS 103 H 0.07 0.80 0.35 -0.55 8.41 9.09 1pjwA10 HIS 103 HA -0.20 0.11 0.93 -0.75 4.63 4.71 1pjwA10 HIS 103 HB2 -0.39 0.01 0.05 -0.04 3.26 2.89 1pjwA10 HIS 103 HB3 -0.88 0.07 -0.03 -0.04 3.20 2.32 1pjwA10 HIS 103 HD2 -0.14 -0.01 -0.02 -0.04 6.97 6.75 1pjwA10 HIS 103 HE1 -0.02 -0.03 0.00 -0.04 7.75 7.67 1pjwA10 HIS 104 H -0.24 0.11 0.15 -0.55 8.41 7.89 1pjwA10 HIS 104 HA -0.17 0.14 0.57 -0.75 4.63 4.42 1pjwA10 HIS 104 HB2 -0.27 -0.02 0.17 -0.04 3.26 3.10 1pjwA10 HIS 104 HB3 -0.25 0.02 -0.04 -0.04 3.20 2.88 1pjwA10 HIS 104 HD2 -0.21 0.02 -0.02 -0.04 6.97 6.71 1pjwA10 HIS 104 HE1 -1.69 -0.16 -0.14 -0.04 7.75 5.72 1pjwA10 TRP 105 H 0.24 0.38 0.38 -0.55 7.97 8.42 1pjwA10 TRP 105 HA 0.10 0.16 0.92 -0.75 4.62 5.05 1pjwA10 TRP 105 HB2 0.05 0.05 0.12 -0.04 3.23 3.41 1pjwA10 TRP 105 HB3 0.03 -0.01 -0.02 -0.04 3.23 3.18 1pjwA10 TRP 105 HD1 -0.08 -0.02 -0.06 -0.04 7.22 7.03 1pjwA10 TRP 105 HE1 -1.26 -0.05 -0.08 -0.04 10.20 8.76 1pjwA10 TRP 105 HE3 -0.06 -0.13 0.16 -0.04 7.59 7.52 1pjwA10 TRP 105 HZ2 -0.08 -0.04 -0.06 -0.04 7.44 7.22 1pjwA10 TRP 105 HZ3 -0.06 -0.01 0.01 -0.04 7.13 7.02 1pjwA10 TRP 105 HH2 0.03 0.02 -0.10 -0.04 7.19 7.10 1pjwA10 HIS 106 H 0.37 0.26 0.12 -0.55 8.41 8.62 1pjwA10 HIS 106 HA 0.11 0.16 0.69 -0.75 4.63 4.84 1pjwA10 HIS 106 HB2 0.04 -0.01 -0.01 -0.04 3.26 3.24 1pjwA10 HIS 106 HB3 0.03 0.02 -0.21 -0.04 3.20 2.99 1pjwA10 HIS 106 HD2 0.06 -0.06 -0.24 -0.04 6.97 6.68 1pjwA10 HIS 106 HE1 0.01 -0.08 -0.04 -0.04 7.75 7.60 1pjwA10 LYS 107 H 0.08 0.19 0.14 -0.55 8.42 8.27 1pjwA10 LYS 107 HA -0.06 0.14 0.55 -0.75 4.32 4.20 1pjwA10 LYS 107 HB2 -0.01 0.01 0.20 -0.04 1.87 2.03 1pjwA10 LYS 107 HB3 0.00 0.07 0.11 -0.04 1.79 1.93 1pjwA10 LYS 107 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 1pjwA10 LYS 107 HG3 0.05 -0.08 -0.05 -0.04 1.46 1.34 1pjwA10 LYS 107 HD2 0.01 0.02 -0.15 -0.04 1.69 1.53 1pjwA10 LYS 107 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1pjwA10 LYS 107 HE2 0.05 -0.03 -0.08 -0.04 2.99 2.89 1pjwA10 LYS 107 HE3 0.03 -0.02 -0.18 -0.04 2.99 2.78 1pjwA10 ALA 108 H 0.11 -0.01 -0.29 -0.55 8.40 7.66 1pjwA10 ALA 108 HA 0.05 0.13 0.76 -0.75 4.34 4.52 1pjwA10 ALA 108 HB3 0.08 -0.01 0.07 -0.04 1.41 1.52 1pjwA10 GLY 109 H 0.05 0.16 0.08 -0.55 8.43 8.17 1pjwA10 GLY 109 HA2 0.19 0.17 0.67 -0.51 4.01 4.54 1pjwA10 GLY 109 HA3 0.07 -0.02 0.28 -0.51 4.01 3.83 1pjwA10 SER 110 H 0.06 0.03 0.11 -0.55 8.46 8.10 1pjwA10 SER 110 HA 0.02 0.25 0.86 -0.75 4.49 4.87 1pjwA10 SER 110 HB2 0.02 -0.07 0.15 -0.04 3.95 4.02 1pjwA10 SER 110 HB3 0.01 0.01 -0.01 -0.04 3.93 3.90 1pjwA10 THR 111 H 0.02 0.03 0.07 -0.55 8.28 7.85 1pjwA10 THR 111 HA 0.01 0.04 0.20 -0.75 4.39 3.89 1pjwA10 THR 111 HB 0.01 0.04 0.04 -0.04 4.32 4.36 1pjwA10 THR 111 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17