============================================================================= 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. PHE 16 1.000 5.022 -0.710 2.561 -99.200 -91.000 TRP 31 1.040 0.665 1.538 -2.402 -99.200 -91.000 TRP6 31 1.020 -1.577 2.166 -2.100 -99.200 -91.000 HIS 39 0.900 8.298 -5.005 -1.233 -99.200 -91.000 PHE 43 1.000 -4.599 0.207 2.622 -99.200 -91.000 HIS 58 0.900 -4.915 -2.763 -4.943 -99.200 -91.000 PHE 63 1.000 6.990 -12.533 -9.689 -99.200 -91.000 PHE 69 1.000 1.183 -3.028 -6.732 -99.200 -91.000 PHE 73 1.000 -6.617 6.055 -0.036 -99.200 -91.000 TYR 79 0.840 -9.339 2.576 4.213 -99.200 -91.000 TYR 81 0.840 0.501 1.506 2.865 -99.200 -91.000 TYR 82 0.840 -0.533 -5.915 6.702 -99.200 -91.000 HIS 86 0.900 9.272 -8.651 2.462 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA25 ALA 1 H -0.02 0.00 0.04 -0.55 8.40 7.87 1jxfA25 ALA 1 HA -0.03 -0.07 0.24 -0.75 4.34 3.73 1jxfA25 ALA 1 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 1jxfA25 ASN 2 H -0.06 0.20 0.16 -0.55 8.53 8.29 1jxfA25 ASN 2 HA -0.08 0.19 0.80 -0.75 4.76 4.92 1jxfA25 ASN 2 HB2 -0.09 -0.05 -0.13 -0.04 2.88 2.57 1jxfA25 ASN 2 HB3 -0.13 0.06 -0.03 -0.04 2.79 2.64 1jxfA25 ASN 2 HD21 -0.05 -0.04 -0.18 -0.04 7.03 6.72 1jxfA25 ASN 2 HD22 -0.04 0.04 -0.16 -0.04 7.74 7.54 1jxfA25 ALA 3 H -0.18 0.46 0.22 -0.55 8.40 8.35 1jxfA25 ALA 3 HA -0.12 0.16 0.95 -0.75 4.34 4.57 1jxfA25 ALA 3 HB3 -0.15 0.01 0.09 -0.04 1.41 1.32 1jxfA25 THR 4 H -0.14 0.19 0.14 -0.55 8.28 7.91 1jxfA25 THR 4 HA -0.33 0.17 0.84 -0.75 4.39 4.32 1jxfA25 THR 4 HB -0.11 0.02 0.04 -0.04 4.32 4.24 1jxfA25 THR 4 HG23 -0.09 -0.00 -0.22 -0.04 1.22 0.87 1jxfA25 VAL 5 H -0.39 0.45 0.19 -0.55 8.24 7.94 1jxfA25 VAL 5 HA -0.16 0.14 0.81 -0.75 4.13 4.17 1jxfA25 VAL 5 HB -1.17 0.03 -0.02 -0.04 2.12 0.92 1jxfA25 VAL 5 HG13 0.08 -0.03 -0.43 -0.04 0.97 0.55 1jxfA25 VAL 5 HG23 -0.25 0.07 -0.29 -0.04 0.95 0.44 1jxfA25 LYS 6 H -0.02 0.43 0.31 -0.55 8.42 8.59 1jxfA25 LYS 6 HA 0.07 0.09 0.98 -0.75 4.32 4.70 1jxfA25 LYS 6 HB2 0.02 0.01 0.06 -0.04 1.87 1.92 1jxfA25 LYS 6 HB3 0.04 0.05 0.05 -0.04 1.79 1.89 1jxfA25 LYS 6 HG2 -0.01 -0.12 -0.15 -0.04 1.46 1.14 1jxfA25 LYS 6 HG3 -0.01 0.06 0.09 -0.04 1.46 1.55 1jxfA25 LYS 6 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1jxfA25 LYS 6 HD3 0.01 0.04 -0.02 -0.04 1.68 1.68 1jxfA25 LYS 6 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1jxfA25 LYS 6 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1jxfA25 MET 7 H 0.10 0.57 0.23 -0.55 8.47 8.82 1jxfA25 MET 7 HA -0.06 0.12 0.86 -0.75 4.52 4.69 1jxfA25 MET 7 HB2 -0.03 0.03 0.00 -0.04 2.15 2.10 1jxfA25 MET 7 HB3 -0.51 -0.13 0.02 -0.04 2.03 1.36 1jxfA25 MET 7 HG2 0.31 -0.05 -0.22 -0.04 2.63 2.63 1jxfA25 MET 7 HG3 0.32 0.04 -0.23 -0.04 2.56 2.64 1jxfA25 MET 7 HE3 0.21 -0.01 -0.24 -0.04 2.10 2.03 1jxfA25 GLY 8 H -0.30 0.01 0.08 -0.55 8.43 7.67 1jxfA25 GLY 8 HA2 -0.03 -0.10 0.73 -0.51 4.01 4.11 1jxfA25 GLY 8 HA3 0.07 0.12 0.32 -0.51 4.01 4.01 1jxfA25 SER 9 H -0.02 0.02 0.16 -0.55 8.46 8.07 1jxfA25 SER 9 HA 0.00 0.10 0.25 -0.75 4.49 4.09 1jxfA25 SER 9 HB2 0.00 0.03 -0.01 -0.04 3.95 3.94 1jxfA25 SER 9 HB3 -0.00 0.05 0.06 -0.04 3.93 4.00 1jxfA25 ASP 10 H 0.01 0.14 0.11 -0.55 8.40 8.10 1jxfA25 ASP 10 HA 0.01 0.13 0.51 -0.75 4.63 4.53 1jxfA25 ASP 10 HB2 0.01 0.01 0.22 -0.04 2.71 2.90 1jxfA25 ASP 10 HB3 0.01 0.05 0.15 -0.04 2.70 2.88 1jxfA25 SER 11 H 0.00 0.63 -0.18 -0.55 8.46 8.36 1jxfA25 SER 11 HA -0.00 0.19 0.73 -0.75 4.49 4.65 1jxfA25 SER 11 HB2 0.00 0.05 -0.27 -0.04 3.95 3.68 1jxfA25 SER 11 HB3 -0.00 -0.14 -0.08 -0.04 3.93 3.67 1jxfA25 GLY 12 H -0.00 0.00 0.10 -0.55 8.43 7.98 1jxfA25 GLY 12 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 1jxfA25 GLY 12 HA3 -0.01 0.15 0.59 -0.51 4.01 4.23 1jxfA25 ALA 13 H -0.01 0.25 0.17 -0.55 8.40 8.27 1jxfA25 ALA 13 HA -0.03 0.20 0.75 -0.75 4.34 4.51 1jxfA25 ALA 13 HB3 -0.01 0.01 -0.08 -0.04 1.41 1.28 1jxfA25 LEU 14 H -0.04 0.23 0.10 -0.55 8.37 8.11 1jxfA25 LEU 14 HA 0.02 0.08 0.84 -0.75 4.35 4.54 1jxfA25 LEU 14 HB2 0.07 0.02 0.09 -0.04 1.64 1.79 1jxfA25 LEU 14 HB3 0.06 0.08 0.09 -0.04 1.64 1.82 1jxfA25 LEU 14 HG -0.09 0.00 0.22 -0.04 1.64 1.73 1jxfA25 LEU 14 HD13 -0.32 0.00 0.04 -0.04 0.93 0.61 1jxfA25 LEU 14 HD23 -0.17 -0.00 0.05 -0.04 0.89 0.73 1jxfA25 VAL 15 H -0.13 0.19 0.30 -0.55 8.24 8.05 1jxfA25 VAL 15 HA -0.08 0.16 0.78 -0.75 4.13 4.23 1jxfA25 VAL 15 HB 0.02 0.09 -0.02 -0.04 2.12 2.17 1jxfA25 VAL 15 HG13 -0.00 0.02 -0.12 -0.04 0.97 0.83 1jxfA25 VAL 15 HG23 -0.01 -0.02 -0.11 -0.04 0.95 0.77 1jxfA25 PHE 16 H 0.20 0.20 0.13 -0.55 8.34 8.33 1jxfA25 PHE 16 HA 0.08 0.13 0.65 -0.75 4.62 4.72 1jxfA25 PHE 16 HB2 0.03 0.10 0.11 -0.04 3.15 3.35 1jxfA25 PHE 16 HB3 0.22 0.09 -0.17 -0.04 3.06 3.15 1jxfA25 PHE 16 HD2 0.20 0.05 -0.19 -0.04 7.28 7.30 1jxfA25 PHE 16 HE2 0.03 0.13 -0.38 -0.04 7.38 7.12 1jxfA25 PHE 16 HZ -0.03 -0.02 -0.30 -0.04 7.32 6.93 1jxfA25 GLU 17 H 0.14 0.77 0.19 -0.55 8.60 9.15 1jxfA25 GLU 17 HA 0.11 -0.18 0.73 -0.75 4.29 4.19 1jxfA25 GLU 17 HB2 0.05 -0.03 -0.29 -0.04 2.09 1.78 1jxfA25 GLU 17 HB3 0.04 0.03 -0.02 -0.04 1.99 2.01 1jxfA25 GLU 17 HG2 0.06 -0.11 0.19 -0.04 2.34 2.44 1jxfA25 GLU 17 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.31 1jxfA25 PRO 18 HA 0.06 -0.01 0.46 -0.51 4.44 4.44 1jxfA25 PRO 18 HB2 0.04 0.25 -0.02 -0.04 2.28 2.51 1jxfA25 PRO 18 HB3 0.02 -0.00 0.13 -0.04 2.02 2.13 1jxfA25 PRO 18 HG2 -0.02 0.06 0.07 -0.04 2.03 2.10 1jxfA25 PRO 18 HG3 -0.01 0.01 0.12 -0.04 2.03 2.11 1jxfA25 PRO 18 HD2 -0.05 0.11 0.35 -0.04 3.68 4.05 1jxfA25 PRO 18 HD3 -0.02 0.07 0.36 -0.04 3.65 4.02 1jxfA25 SER 19 H 0.10 0.13 0.23 -0.55 8.46 8.37 1jxfA25 SER 19 HA 0.21 0.02 0.25 -0.75 4.49 4.21 1jxfA25 SER 19 HB2 0.07 -0.04 0.09 -0.04 3.95 4.03 1jxfA25 SER 19 HB3 0.12 0.17 0.28 -0.04 3.93 4.45 1jxfA25 THR 20 H 0.08 0.04 -0.15 -0.55 8.28 7.70 1jxfA25 THR 20 HA 0.12 0.44 1.05 -0.75 4.39 5.26 1jxfA25 THR 20 HB 0.05 -0.04 0.04 -0.04 4.32 4.33 1jxfA25 THR 20 HG23 0.06 0.03 -0.02 -0.04 1.22 1.25 1jxfA25 VAL 21 H 0.12 0.38 0.24 -0.55 8.24 8.43 1jxfA25 VAL 21 HA 0.04 0.10 0.77 -0.75 4.13 4.28 1jxfA25 VAL 21 HB -0.01 -0.01 0.02 -0.04 2.12 2.08 1jxfA25 VAL 21 HG13 0.02 0.08 -0.42 -0.04 0.97 0.60 1jxfA25 VAL 21 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.77 1jxfA25 THR 22 H 0.04 0.18 0.10 -0.55 8.28 8.05 1jxfA25 THR 22 HA 0.08 0.41 1.12 -0.75 4.39 5.25 1jxfA25 THR 22 HB 0.03 -0.04 0.17 -0.04 4.32 4.44 1jxfA25 THR 22 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 1jxfA25 ILE 23 H 0.14 0.31 0.17 -0.55 8.25 8.32 1jxfA25 ILE 23 HA 0.03 0.18 0.92 -0.75 4.18 4.55 1jxfA25 ILE 23 HB -0.02 -0.04 0.10 -0.04 1.89 1.88 1jxfA25 ILE 23 HG12 0.27 0.05 -0.27 -0.04 1.49 1.50 1jxfA25 ILE 23 HG13 0.04 -0.11 0.01 -0.04 1.21 1.11 1jxfA25 ILE 23 HG23 0.06 0.02 -0.14 -0.04 0.93 0.83 1jxfA25 ILE 23 HD13 -0.31 0.01 -0.18 -0.04 0.88 0.36 1jxfA25 LYS 24 H 0.03 0.11 0.15 -0.55 8.42 8.15 1jxfA25 LYS 24 HA 0.05 0.02 0.58 -0.75 4.32 4.22 1jxfA25 LYS 24 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 1jxfA25 LYS 24 HB3 0.03 0.02 0.19 -0.04 1.79 1.99 1jxfA25 LYS 24 HG2 0.02 -0.04 0.01 -0.04 1.46 1.40 1jxfA25 LYS 24 HG3 0.01 0.04 0.06 -0.04 1.46 1.53 1jxfA25 LYS 24 HD2 0.02 -0.04 0.07 -0.04 1.69 1.71 1jxfA25 LYS 24 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1jxfA25 LYS 24 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 1jxfA25 LYS 24 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1jxfA25 ALA 25 H 0.05 0.13 0.21 -0.55 8.40 8.24 1jxfA25 ALA 25 HA 0.11 0.23 0.74 -0.75 4.34 4.66 1jxfA25 ALA 25 HB3 0.05 0.05 0.10 -0.04 1.41 1.56 1jxfA25 GLY 26 H 0.10 0.78 0.05 -0.55 8.43 8.81 1jxfA25 GLY 26 HA2 0.05 -0.07 0.22 -0.51 4.01 3.70 1jxfA25 GLY 26 HA3 0.04 0.10 0.53 -0.51 4.01 4.16 1jxfA25 GLU 27 H 0.06 0.08 -0.89 -0.55 8.60 7.31 1jxfA25 GLU 27 HA -0.02 0.13 0.43 -0.75 4.29 4.08 1jxfA25 GLU 27 HB2 0.00 -0.03 -0.13 -0.04 2.09 1.90 1jxfA25 GLU 27 HB3 -0.07 0.07 -0.02 -0.04 1.99 1.93 1jxfA25 GLU 27 HG2 -0.05 -0.05 0.20 -0.04 2.34 2.40 1jxfA25 GLU 27 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 1jxfA25 GLU 28 H -0.12 0.12 0.21 -0.55 8.60 8.27 1jxfA25 GLU 28 HA -0.23 0.30 1.10 -0.75 4.29 4.71 1jxfA25 GLU 28 HB2 -0.05 0.02 0.16 -0.04 2.09 2.18 1jxfA25 GLU 28 HB3 -0.05 0.01 -0.02 -0.04 1.99 1.90 1jxfA25 GLU 28 HG2 -0.06 0.02 0.00 -0.04 2.34 2.26 1jxfA25 GLU 28 HG3 -0.12 -0.10 -0.22 -0.04 2.34 1.87 1jxfA25 VAL 29 H -0.18 0.22 0.26 -0.55 8.24 7.99 1jxfA25 VAL 29 HA -0.41 0.23 0.93 -0.75 4.13 4.14 1jxfA25 VAL 29 HB -0.48 -0.11 0.00 -0.04 2.12 1.50 1jxfA25 VAL 29 HG13 -1.41 0.05 -0.19 -0.04 0.97 -0.62 1jxfA25 VAL 29 HG23 -1.13 -0.00 -0.17 -0.04 0.95 -0.39 1jxfA25 LYS 30 H -0.29 0.18 -0.01 -0.55 8.42 7.74 1jxfA25 LYS 30 HA 0.10 0.37 0.88 -0.75 4.32 4.91 1jxfA25 LYS 30 HB2 -0.08 -0.05 -0.06 -0.04 1.87 1.63 1jxfA25 LYS 30 HB3 -0.08 -0.06 -0.07 -0.04 1.79 1.54 1jxfA25 LYS 30 HG2 0.02 0.01 -0.11 -0.04 1.46 1.34 1jxfA25 LYS 30 HG3 0.05 0.06 -0.13 -0.04 1.46 1.40 1jxfA25 LYS 30 HD2 -0.01 0.00 -0.13 -0.04 1.69 1.51 1jxfA25 LYS 30 HD3 -0.03 -0.03 -0.11 -0.04 1.68 1.46 1jxfA25 LYS 30 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1jxfA25 LYS 30 HE3 -0.01 0.03 -0.10 -0.04 2.99 2.86 1jxfA25 TRP 31 H 0.34 0.12 0.30 -0.55 7.97 8.18 1jxfA25 TRP 31 HA 0.05 0.39 1.09 -0.75 4.62 5.39 1jxfA25 TRP 31 HB2 0.19 -0.03 0.16 -0.04 3.23 3.51 1jxfA25 TRP 31 HB3 0.13 0.00 -0.05 -0.04 3.23 3.27 1jxfA25 TRP 31 HD1 0.02 0.00 -0.15 -0.04 7.22 7.06 1jxfA25 TRP 31 HE1 -0.53 -0.04 -0.20 -0.04 10.20 9.39 1jxfA25 TRP 31 HE3 -0.06 0.27 -0.26 -0.04 7.59 7.51 1jxfA25 TRP 31 HZ2 -1.00 -0.05 -0.18 -0.04 7.44 6.17 1jxfA25 TRP 31 HZ3 0.02 -0.05 -0.11 -0.04 7.13 6.95 1jxfA25 TRP 31 HH2 0.32 -0.07 -0.16 -0.04 7.19 7.24 1jxfA25 VAL 32 H 0.11 0.61 0.17 -0.55 8.24 8.58 1jxfA25 VAL 32 HA 0.13 0.12 0.80 -0.75 4.13 4.43 1jxfA25 VAL 32 HB 0.05 -0.07 0.09 -0.04 2.12 2.16 1jxfA25 VAL 32 HG13 0.05 0.02 -0.07 -0.04 0.97 0.93 1jxfA25 VAL 32 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.75 1jxfA25 ASN 33 H 0.15 0.31 0.28 -0.55 8.53 8.73 1jxfA25 ASN 33 HA 0.27 0.06 0.52 -0.75 4.76 4.85 1jxfA25 ASN 33 HB2 0.23 0.06 0.14 -0.04 2.88 3.28 1jxfA25 ASN 33 HB3 0.11 -0.06 0.13 -0.04 2.79 2.93 1jxfA25 ASN 33 HD21 0.11 0.08 0.02 -0.04 7.03 7.20 1jxfA25 ASN 33 HD22 0.14 -0.01 -0.08 -0.04 7.74 7.75 1jxfA25 ASN 34 H 0.17 0.15 0.05 -0.55 8.53 8.35 1jxfA25 ASN 34 HA 0.06 0.11 0.71 -0.75 4.76 4.89 1jxfA25 ASN 34 HB2 0.07 0.12 -0.17 -0.04 2.88 2.86 1jxfA25 ASN 34 HB3 0.07 0.03 0.12 -0.04 2.79 2.97 1jxfA25 ASN 34 HD21 0.04 0.05 -0.06 -0.04 7.03 7.01 1jxfA25 ASN 34 HD22 0.02 -0.19 0.00 -0.04 7.74 7.53 1jxfA25 LYS 35 H 0.04 0.23 0.08 -0.55 8.42 8.21 1jxfA25 LYS 35 HA -0.01 0.08 0.44 -0.75 4.32 4.08 1jxfA25 LYS 35 HB2 0.01 0.08 0.02 -0.04 1.87 1.94 1jxfA25 LYS 35 HB3 -0.01 -0.10 0.09 -0.04 1.79 1.73 1jxfA25 LYS 35 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.34 1jxfA25 LYS 35 HG3 -0.00 0.06 -0.04 -0.04 1.46 1.44 1jxfA25 LYS 35 HD2 -0.02 0.04 -0.00 -0.04 1.69 1.66 1jxfA25 LYS 35 HD3 -0.03 -0.08 0.05 -0.04 1.68 1.58 1jxfA25 LYS 35 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 1jxfA25 LYS 35 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1jxfA25 LEU 36 H -0.05 0.11 0.10 -0.55 8.37 7.97 1jxfA25 LEU 36 HA -0.11 0.05 0.29 -0.75 4.35 3.83 1jxfA25 LEU 36 HB2 0.10 0.23 -0.04 -0.04 1.64 1.90 1jxfA25 LEU 36 HB3 -0.13 -0.00 0.13 -0.04 1.64 1.60 1jxfA25 LEU 36 HG -0.01 -0.14 -0.40 -0.04 1.64 1.06 1jxfA25 LEU 36 HD13 -0.06 0.04 -0.08 -0.04 0.93 0.78 1jxfA25 LEU 36 HD23 0.00 -0.01 -0.44 -0.04 0.89 0.40 1jxfA25 SER 37 H -0.12 -0.03 -0.04 -0.55 8.46 7.73 1jxfA25 SER 37 HA -0.23 0.13 0.33 -0.75 4.49 3.97 1jxfA25 SER 37 HB2 -0.03 0.02 0.05 -0.04 3.95 3.96 1jxfA25 SER 37 HB3 -0.10 -0.03 0.01 -0.04 3.93 3.77 1jxfA25 PRO 38 HA 0.03 0.12 0.42 -0.51 4.44 4.50 1jxfA25 PRO 38 HB2 0.17 -0.03 -0.03 -0.04 2.28 2.35 1jxfA25 PRO 38 HB3 0.39 0.06 0.11 -0.04 2.02 2.54 1jxfA25 PRO 38 HG2 0.08 0.01 0.06 -0.04 2.03 2.13 1jxfA25 PRO 38 HG3 0.27 0.04 0.07 -0.04 2.03 2.37 1jxfA25 PRO 38 HD2 -0.00 0.08 0.22 -0.04 3.68 3.93 1jxfA25 PRO 38 HD3 0.02 0.11 0.28 -0.04 3.65 4.03 1jxfA25 HIS 39 H 0.19 0.19 0.09 -0.55 8.41 8.33 1jxfA25 HIS 39 HA 0.05 0.14 1.00 -0.75 4.63 5.06 1jxfA25 HIS 39 HB2 0.08 -0.04 -0.00 -0.04 3.26 3.25 1jxfA25 HIS 39 HB3 0.03 0.01 0.01 -0.04 3.20 3.21 1jxfA25 HIS 39 HD2 -0.01 0.08 -0.17 -0.04 6.97 6.83 1jxfA25 HIS 39 HE1 0.17 -0.12 0.05 -0.04 7.75 7.81 1jxfA25 ASN 40 H 0.11 0.04 0.07 -0.55 8.53 8.21 1jxfA25 ASN 40 HA -0.04 0.17 0.53 -0.75 4.76 4.66 1jxfA25 ASN 40 HB2 0.03 -0.20 0.12 -0.04 2.88 2.79 1jxfA25 ASN 40 HB3 -0.01 0.07 0.07 -0.04 2.79 2.89 1jxfA25 ASN 40 HD21 0.03 -0.06 -0.01 -0.04 7.03 6.94 1jxfA25 ASN 40 HD22 0.03 0.14 -0.01 -0.04 7.74 7.86 1jxfA25 ILE 41 H -0.16 0.41 0.09 -0.55 8.25 8.05 1jxfA25 ILE 41 HA -0.25 0.20 0.71 -0.75 4.18 4.09 1jxfA25 ILE 41 HB -0.68 -0.02 0.12 -0.04 1.89 1.27 1jxfA25 ILE 41 HG12 -0.42 0.25 -0.46 -0.04 1.49 0.81 1jxfA25 ILE 41 HG13 -0.98 -0.06 -0.56 -0.04 1.21 -0.43 1jxfA25 ILE 41 HG23 -1.21 -0.01 -0.16 -0.04 0.93 -0.49 1jxfA25 ILE 41 HD13 -1.27 -0.00 -0.17 -0.04 0.88 -0.61 1jxfA25 VAL 42 H -0.19 0.44 0.13 -0.55 8.24 8.07 1jxfA25 VAL 42 HA -0.12 0.09 0.95 -0.75 4.13 4.30 1jxfA25 VAL 42 HB 0.02 0.01 -0.10 -0.04 2.12 2.02 1jxfA25 VAL 42 HG13 0.02 0.01 -0.13 -0.04 0.97 0.82 1jxfA25 VAL 42 HG23 0.11 0.02 -0.07 -0.04 0.95 0.97 1jxfA25 PHE 43 H -0.00 0.17 0.07 -0.55 8.34 8.03 1jxfA25 PHE 43 HA -0.23 0.26 0.70 -0.75 4.62 4.60 1jxfA25 PHE 43 HB2 -0.09 0.08 -0.14 -0.04 3.15 2.96 1jxfA25 PHE 43 HB3 0.03 -0.08 -0.03 -0.04 3.06 2.94 1jxfA25 PHE 43 HD2 -0.03 0.24 -0.50 -0.04 7.28 6.95 1jxfA25 PHE 43 HE2 0.28 0.09 -0.51 -0.04 7.38 7.20 1jxfA25 PHE 43 HZ 0.26 0.02 -0.19 -0.04 7.32 7.37 1jxfA25 ALA 44 H -0.27 0.48 0.24 -0.55 8.40 8.30 1jxfA25 ALA 44 HA 0.07 0.02 0.49 -0.75 4.34 4.16 1jxfA25 ALA 44 HB3 0.18 0.02 0.04 -0.04 1.41 1.60 1jxfA25 ALA 45 H 0.04 0.15 0.14 -0.55 8.40 8.18 1jxfA25 ALA 45 HA -0.04 -0.05 0.24 -0.75 4.34 3.74 1jxfA25 ALA 45 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.35 1jxfA25 ASP 46 H -0.06 0.11 0.29 -0.55 8.40 8.19 1jxfA25 ASP 46 HA -0.01 0.18 1.03 -0.75 4.63 5.07 1jxfA25 ASP 46 HB2 0.02 -0.00 0.31 -0.04 2.71 3.00 1jxfA25 ASP 46 HB3 -0.00 -0.01 0.22 -0.04 2.70 2.86 1jxfA25 GLY 47 H -0.06 0.25 -0.09 -0.55 8.43 7.98 1jxfA25 GLY 47 HA2 -0.07 0.01 0.37 -0.51 4.01 3.81 1jxfA25 GLY 47 HA3 -0.10 0.21 0.84 -0.51 4.01 4.45 1jxfA25 VAL 48 H -0.23 0.07 -0.44 -0.55 8.24 7.09 1jxfA25 VAL 48 HA -0.22 0.21 0.63 -0.75 4.13 4.00 1jxfA25 VAL 48 HB -0.75 0.02 -0.14 -0.04 2.12 1.21 1jxfA25 VAL 48 HG13 -0.44 -0.03 -0.17 -0.04 0.97 0.29 1jxfA25 VAL 48 HG23 -0.55 0.01 -0.04 -0.04 0.95 0.33 1jxfA25 ASP 49 H -0.13 0.13 0.11 -0.55 8.40 7.96 1jxfA25 ASP 49 HA -0.05 0.19 0.49 -0.75 4.63 4.50 1jxfA25 ASP 49 HB2 -0.01 -0.23 -0.04 -0.04 2.71 2.39 1jxfA25 ASP 49 HB3 -0.02 0.05 0.10 -0.04 2.70 2.79 1jxfA25 ALA 50 H -0.02 0.20 0.18 -0.55 8.40 8.21 1jxfA25 ALA 50 HA -0.00 0.12 0.45 -0.75 4.34 4.15 1jxfA25 ALA 50 HB3 -0.00 0.05 0.15 -0.04 1.41 1.57 1jxfA25 ASP 51 H -0.00 0.15 0.07 -0.55 8.40 8.07 1jxfA25 ASP 51 HA 0.00 0.11 0.32 -0.75 4.63 4.31 1jxfA25 ASP 51 HB2 0.00 -0.07 0.07 -0.04 2.71 2.67 1jxfA25 ASP 51 HB3 0.00 0.08 -0.04 -0.04 2.70 2.70 1jxfA25 THR 52 H 0.01 -0.07 -0.83 -0.55 8.28 6.84 1jxfA25 THR 52 HA 0.04 0.08 0.44 -0.75 4.39 4.19 1jxfA25 THR 52 HB 0.02 0.09 0.09 -0.04 4.32 4.47 1jxfA25 THR 52 HG23 0.21 -0.00 -0.10 -0.04 1.22 1.28 1jxfA25 ALA 53 H 0.06 0.63 0.11 -0.55 8.40 8.66 1jxfA25 ALA 53 HA 0.12 -0.03 0.30 -0.75 4.34 3.97 1jxfA25 ALA 53 HB3 0.06 0.08 0.02 -0.04 1.41 1.52 1jxfA25 ALA 54 H 0.03 0.43 -0.85 -0.55 8.40 7.46 1jxfA25 ALA 54 HA 0.01 0.01 0.43 -0.75 4.34 4.04 1jxfA25 ALA 54 HB3 0.00 -0.03 0.03 -0.04 1.41 1.37 1jxfA25 LYS 55 H -0.00 0.50 0.14 -0.55 8.42 8.50 1jxfA25 LYS 55 HA -0.05 0.05 0.50 -0.75 4.32 4.06 1jxfA25 LYS 55 HB2 -0.01 0.09 0.29 -0.04 1.87 2.21 1jxfA25 LYS 55 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.73 1jxfA25 LYS 55 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.43 1jxfA25 LYS 55 HG3 -0.02 0.02 0.12 -0.04 1.46 1.53 1jxfA25 LYS 55 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 1jxfA25 LYS 55 HD3 -0.00 0.06 0.09 -0.04 1.68 1.79 1jxfA25 LYS 55 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 1jxfA25 LYS 55 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.97 1jxfA25 LEU 56 H -0.03 0.34 -0.25 -0.55 8.37 7.88 1jxfA25 LEU 56 HA -0.02 -0.01 0.52 -0.75 4.35 4.09 1jxfA25 LEU 56 HB2 -0.20 -0.01 0.02 -0.04 1.64 1.40 1jxfA25 LEU 56 HB3 -0.12 -0.06 -0.05 -0.04 1.64 1.37 1jxfA25 LEU 56 HG -0.01 -0.15 -0.03 -0.04 1.64 1.40 1jxfA25 LEU 56 HD13 -0.15 0.01 -0.04 -0.04 0.93 0.71 1jxfA25 LEU 56 HD23 -0.98 -0.03 -0.16 -0.04 0.89 -0.31 1jxfA25 SER 57 H -0.02 0.22 -0.51 -0.55 8.46 7.61 1jxfA25 SER 57 HA 0.02 -0.20 0.61 -0.75 4.49 4.16 1jxfA25 SER 57 HB2 -0.01 0.19 0.37 -0.04 3.95 4.46 1jxfA25 SER 57 HB3 -0.02 -0.11 0.02 -0.04 3.93 3.78 1jxfA25 HIS 58 H -0.08 0.51 0.39 -0.55 8.41 8.68 1jxfA25 HIS 58 HA -0.02 0.16 1.00 -0.75 4.63 5.02 1jxfA25 HIS 58 HB2 -0.30 0.08 0.29 -0.04 3.26 3.29 1jxfA25 HIS 58 HB3 -0.00 -0.18 0.10 -0.04 3.20 3.08 1jxfA25 HIS 58 HD2 -0.34 0.06 -0.07 -0.04 6.97 6.57 1jxfA25 HIS 58 HE1 0.08 -0.01 0.16 -0.04 7.75 7.93 1jxfA25 LYS 59 H 0.02 0.28 0.05 -0.55 8.42 8.21 1jxfA25 LYS 59 HA 0.02 0.13 0.73 -0.75 4.32 4.45 1jxfA25 LYS 59 HB2 0.01 0.03 0.10 -0.04 1.87 1.97 1jxfA25 LYS 59 HB3 0.02 0.00 0.20 -0.04 1.79 1.96 1jxfA25 LYS 59 HG2 0.01 -0.00 -0.17 -0.04 1.46 1.25 1jxfA25 LYS 59 HG3 0.00 0.05 -0.11 -0.04 1.46 1.36 1jxfA25 LYS 59 HD2 0.01 0.00 0.02 -0.04 1.69 1.69 1jxfA25 LYS 59 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1jxfA25 LYS 59 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.91 1jxfA25 LYS 59 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1jxfA25 GLY 60 H 0.12 0.05 -0.63 -0.55 8.43 7.42 1jxfA25 GLY 60 HA2 0.06 0.13 0.51 -0.51 4.01 4.21 1jxfA25 GLY 60 HA3 0.14 0.01 0.34 -0.51 4.01 3.98 1jxfA25 LEU 61 H 0.12 0.24 0.18 -0.55 8.37 8.36 1jxfA25 LEU 61 HA 0.13 0.16 0.64 -0.75 4.35 4.54 1jxfA25 LEU 61 HB2 -0.02 0.03 -0.24 -0.04 1.64 1.37 1jxfA25 LEU 61 HB3 -0.03 -0.03 -0.10 -0.04 1.64 1.44 1jxfA25 LEU 61 HG -0.19 0.03 -0.05 -0.04 1.64 1.39 1jxfA25 LEU 61 HD13 -0.12 -0.00 -0.10 -0.04 0.93 0.66 1jxfA25 LEU 61 HD23 0.05 0.05 0.04 -0.04 0.89 0.99 1jxfA25 ALA 62 H 0.30 0.19 -0.00 -0.55 8.40 8.34 1jxfA25 ALA 62 HA 0.18 0.14 0.87 -0.75 4.34 4.78 1jxfA25 ALA 62 HB3 0.39 0.03 0.04 -0.04 1.41 1.82 1jxfA25 PHE 63 H 0.23 0.19 -0.00 -0.55 8.34 8.21 1jxfA25 PHE 63 HA 0.03 0.23 0.83 -0.75 4.62 4.95 1jxfA25 PHE 63 HB2 0.02 -0.03 -0.03 -0.04 3.15 3.07 1jxfA25 PHE 63 HB3 0.01 0.03 0.19 -0.04 3.06 3.25 1jxfA25 PHE 63 HD2 0.02 -0.04 -0.34 -0.04 7.28 6.88 1jxfA25 PHE 63 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 1jxfA25 PHE 63 HZ 0.00 0.02 -0.02 -0.04 7.32 7.29 1jxfA25 ALA 64 H 0.09 0.23 -0.01 -0.55 8.40 8.16 1jxfA25 ALA 64 HA 0.03 0.19 0.74 -0.75 4.34 4.55 1jxfA25 ALA 64 HB3 0.02 0.03 -0.05 -0.04 1.41 1.38 1jxfA25 ALA 65 H 0.01 0.22 0.05 -0.55 8.40 8.13 1jxfA25 ALA 65 HA 0.02 0.18 0.71 -0.75 4.34 4.49 1jxfA25 ALA 65 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1jxfA25 GLY 66 H 0.01 0.29 0.14 -0.55 8.43 8.32 1jxfA25 GLY 66 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 1jxfA25 GLY 66 HA3 -0.01 0.12 0.60 -0.51 4.01 4.21 1jxfA25 GLU 67 H -0.03 0.07 -0.03 -0.55 8.60 8.06 1jxfA25 GLU 67 HA -0.09 0.11 0.56 -0.75 4.29 4.12 1jxfA25 GLU 67 HB2 -0.09 -0.03 0.15 -0.04 2.09 2.08 1jxfA25 GLU 67 HB3 -0.23 0.11 0.11 -0.04 1.99 1.94 1jxfA25 GLU 67 HG2 -0.04 -0.04 -0.07 -0.04 2.34 2.14 1jxfA25 GLU 67 HG3 -0.04 -0.04 0.00 -0.04 2.34 2.22 1jxfA25 SER 68 H -0.23 0.19 0.27 -0.55 8.46 8.14 1jxfA25 SER 68 HA -0.25 0.25 0.91 -0.75 4.49 4.64 1jxfA25 SER 68 HB2 -0.04 -0.08 -0.02 -0.04 3.95 3.77 1jxfA25 SER 68 HB3 0.09 -0.21 0.14 -0.04 3.93 3.91 1jxfA25 PHE 69 H 0.43 0.25 0.37 -0.55 8.34 8.83 1jxfA25 PHE 69 HA -0.11 0.16 1.02 -0.75 4.62 4.93 1jxfA25 PHE 69 HB2 -0.21 0.02 0.03 -0.04 3.15 2.94 1jxfA25 PHE 69 HB3 -0.73 0.06 0.05 -0.04 3.06 2.40 1jxfA25 PHE 69 HD2 0.01 0.02 0.03 -0.04 7.28 7.30 1jxfA25 PHE 69 HE2 0.06 -0.01 -0.22 -0.04 7.38 7.17 1jxfA25 PHE 69 HZ 0.07 -0.03 -0.10 -0.04 7.32 7.22 1jxfA25 THR 70 H 0.04 0.19 0.20 -0.55 8.28 8.16 1jxfA25 THR 70 HA 0.22 0.43 1.03 -0.75 4.39 5.32 1jxfA25 THR 70 HB 0.10 0.02 0.00 -0.04 4.32 4.40 1jxfA25 THR 70 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.11 1jxfA25 SER 71 H 0.20 0.12 0.31 -0.55 8.46 8.55 1jxfA25 SER 71 HA 0.31 0.28 0.94 -0.75 4.49 5.27 1jxfA25 SER 71 HB2 0.36 0.03 0.08 -0.04 3.95 4.38 1jxfA25 SER 71 HB3 0.61 0.08 -0.15 -0.04 3.93 4.43 1jxfA25 THR 72 H 0.12 0.25 0.08 -0.55 8.28 8.18 1jxfA25 THR 72 HA 0.05 0.26 0.96 -0.75 4.39 4.90 1jxfA25 THR 72 HB 0.04 -0.01 0.13 -0.04 4.32 4.44 1jxfA25 THR 72 HG23 0.04 0.02 -0.04 -0.04 1.22 1.20 1jxfA25 PHE 73 H 0.14 0.80 0.08 -0.55 8.34 8.81 1jxfA25 PHE 73 HA -0.19 0.15 0.58 -0.75 4.62 4.41 1jxfA25 PHE 73 HB2 -0.03 0.24 -0.04 -0.04 3.15 3.28 1jxfA25 PHE 73 HB3 -0.03 -0.06 0.10 -0.04 3.06 3.03 1jxfA25 PHE 73 HD2 -0.08 -0.01 -0.44 -0.04 7.28 6.70 1jxfA25 PHE 73 HE2 0.08 0.01 -0.19 -0.04 7.38 7.25 1jxfA25 PHE 73 HZ 0.19 0.03 -0.15 -0.04 7.32 7.34 1jxfA25 THR 74 H 0.07 0.21 -0.67 -0.55 8.28 7.34 1jxfA25 THR 74 HA 0.06 0.00 0.38 -0.75 4.39 4.08 1jxfA25 THR 74 HB 0.04 -0.01 0.09 -0.04 4.32 4.40 1jxfA25 THR 74 HG23 0.03 0.01 -0.09 -0.04 1.22 1.12 1jxfA25 GLU 75 H 0.05 0.06 -0.06 -0.55 8.60 8.10 1jxfA25 GLU 75 HA 0.04 0.19 0.65 -0.75 4.29 4.42 1jxfA25 GLU 75 HB2 0.05 -0.09 0.08 -0.04 2.09 2.10 1jxfA25 GLU 75 HB3 0.07 -0.03 -0.04 -0.04 1.99 1.95 1jxfA25 GLU 75 HG2 0.02 0.11 0.09 -0.04 2.34 2.51 1jxfA25 GLU 75 HG3 0.02 -0.05 0.01 -0.04 2.34 2.27 1jxfA25 PRO 76 HA 0.04 0.03 0.46 -0.51 4.44 4.46 1jxfA25 PRO 76 HB2 0.00 0.07 -0.06 -0.04 2.28 2.25 1jxfA25 PRO 76 HB3 0.03 0.05 -0.06 -0.04 2.02 2.00 1jxfA25 PRO 76 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 1jxfA25 PRO 76 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 1jxfA25 PRO 76 HD2 0.01 0.02 0.22 -0.04 3.68 3.90 1jxfA25 PRO 76 HD3 0.03 0.27 0.33 -0.04 3.65 4.24 1jxfA25 GLY 77 H -0.00 0.21 0.22 -0.55 8.43 8.31 1jxfA25 GLY 77 HA2 -0.10 0.10 0.30 -0.51 4.01 3.79 1jxfA25 GLY 77 HA3 -0.24 -0.00 0.40 -0.51 4.01 3.66 1jxfA25 THR 78 H -0.33 0.15 -0.01 -0.55 8.28 7.54 1jxfA25 THR 78 HA -0.05 0.33 1.04 -0.75 4.39 4.95 1jxfA25 THR 78 HB -0.10 -0.04 0.15 -0.04 4.32 4.29 1jxfA25 THR 78 HG23 -0.01 0.03 -0.00 -0.04 1.22 1.19 1jxfA25 TYR 79 H 0.09 0.24 0.05 -0.55 8.29 8.12 1jxfA25 TYR 79 HA -0.16 0.05 0.70 -0.75 4.56 4.39 1jxfA25 TYR 79 HB2 -0.63 0.00 0.02 -0.04 3.06 2.41 1jxfA25 TYR 79 HB3 -1.84 0.03 -0.14 -0.04 2.98 0.99 1jxfA25 TYR 79 HD2 -0.54 0.03 -0.16 -0.04 7.15 6.44 1jxfA25 TYR 79 HE2 -0.26 0.02 -0.20 -0.04 6.85 6.36 1jxfA25 THR 80 H 0.23 0.21 0.14 -0.55 8.28 8.31 1jxfA25 THR 80 HA 0.24 0.19 1.03 -0.75 4.39 5.11 1jxfA25 THR 80 HB 0.09 0.05 0.24 -0.04 4.32 4.65 1jxfA25 THR 80 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 1jxfA25 TYR 81 H -0.10 0.25 0.07 -0.55 8.29 7.96 1jxfA25 TYR 81 HA -0.79 0.33 0.98 -0.75 4.56 4.32 1jxfA25 TYR 81 HB2 -1.06 0.02 -0.19 -0.04 3.06 1.78 1jxfA25 TYR 81 HB3 -2.55 -0.02 -0.25 -0.04 2.98 0.11 1jxfA25 TYR 81 HD2 -0.19 0.02 -0.23 -0.04 7.15 6.71 1jxfA25 TYR 81 HE2 0.13 0.01 -0.26 -0.04 6.85 6.69 1jxfA25 TYR 82 H -0.74 0.42 0.25 -0.55 8.29 7.67 1jxfA25 TYR 82 HA -0.44 0.11 0.78 -0.75 4.56 4.26 1jxfA25 TYR 82 HB2 -0.01 0.07 0.16 -0.04 3.06 3.24 1jxfA25 TYR 82 HB3 -0.16 -0.02 0.00 -0.04 2.98 2.76 1jxfA25 TYR 82 HD2 -0.05 -0.03 -0.40 -0.04 7.15 6.63 1jxfA25 TYR 82 HE2 -0.01 -0.03 -0.06 -0.04 6.85 6.71 1jxfA25 CYS 83 H 0.37 0.35 0.15 -0.55 8.50 8.82 1jxfA25 CYS 83 HA 0.23 0.20 0.53 -0.75 4.58 4.79 1jxfA25 CYS 83 HB2 0.32 0.14 0.11 -0.04 2.97 3.50 1jxfA25 CYS 83 HB3 0.19 -0.24 0.01 -0.04 2.97 2.89 1jxfA25 GLU 84 H 0.09 0.09 0.09 -0.55 8.60 8.33 1jxfA25 GLU 84 HA 0.11 0.11 0.33 -0.75 4.29 4.08 1jxfA25 GLU 84 HB2 0.05 -0.07 0.10 -0.04 2.09 2.13 1jxfA25 GLU 84 HB3 0.01 0.05 0.01 -0.04 1.99 2.02 1jxfA25 GLU 84 HG2 0.07 0.02 0.04 -0.04 2.34 2.42 1jxfA25 GLU 84 HG3 0.06 -0.01 -0.02 -0.04 2.34 2.33 1jxfA25 PRO 85 HA -0.08 0.16 0.53 -0.51 4.44 4.54 1jxfA25 PRO 85 HB2 -0.44 0.07 -0.05 -0.04 2.28 1.82 1jxfA25 PRO 85 HB3 -0.14 0.04 0.06 -0.04 2.02 1.94 1jxfA25 PRO 85 HG2 -0.60 0.14 0.07 -0.04 2.03 1.60 1jxfA25 PRO 85 HG3 -0.15 0.08 0.03 -0.04 2.03 1.95 1jxfA25 PRO 85 HD2 -0.03 -0.07 0.02 -0.04 3.68 3.56 1jxfA25 PRO 85 HD3 -0.02 0.06 0.16 -0.04 3.65 3.80 1jxfA25 HIS 86 H -0.21 0.07 -0.26 -0.55 8.41 7.47 1jxfA25 HIS 86 HA 0.02 0.23 0.62 -0.75 4.63 4.75 1jxfA25 HIS 86 HB2 0.11 -0.01 0.19 -0.04 3.26 3.51 1jxfA25 HIS 86 HB3 0.06 -0.05 0.16 -0.04 3.20 3.32 1jxfA25 HIS 86 HD2 0.02 0.06 -0.15 -0.04 6.97 6.85 1jxfA25 HIS 86 HE1 -0.20 0.27 -0.02 -0.04 7.75 7.76 1jxfA25 ARG 87 H -0.02 0.35 -0.98 -0.55 8.46 7.26 1jxfA25 ARG 87 HA -0.14 0.05 0.58 -0.75 4.34 4.09 1jxfA25 ARG 87 HB2 -0.46 -0.11 0.14 -0.04 1.90 1.43 1jxfA25 ARG 87 HB3 -0.15 0.18 0.13 -0.04 1.80 1.91 1jxfA25 ARG 87 HG2 -0.07 0.32 0.09 -0.04 1.67 1.97 1jxfA25 ARG 87 HG3 -0.08 -0.04 -0.07 -0.04 1.67 1.43 1jxfA25 ARG 87 HD2 -0.14 -0.04 0.06 -0.04 3.22 3.06 1jxfA25 ARG 87 HD3 -0.07 -0.03 0.05 -0.04 3.22 3.13 1jxfA25 GLY 88 H 0.02 0.23 -0.61 -0.55 8.43 7.52 1jxfA25 GLY 88 HA2 -0.03 -0.00 0.23 -0.51 4.01 3.69 1jxfA25 GLY 88 HA3 -0.03 0.17 0.59 -0.51 4.01 4.22 1jxfA25 ALA 89 H 0.03 -0.07 0.17 -0.55 8.40 7.98 1jxfA25 ALA 89 HA 0.02 0.24 0.84 -0.75 4.34 4.68 1jxfA25 ALA 89 HB3 0.04 0.02 0.00 -0.04 1.41 1.44 1jxfA25 GLY 90 H 0.05 -0.08 0.26 -0.55 8.43 8.11 1jxfA25 GLY 90 HA2 0.03 0.03 0.30 -0.51 4.01 3.86 1jxfA25 GLY 90 HA3 0.02 0.20 0.77 -0.51 4.01 4.49 1jxfA25 MET 91 H 0.09 0.03 0.20 -0.55 8.47 8.24 1jxfA25 MET 91 HA 0.16 0.19 0.93 -0.75 4.52 5.04 1jxfA25 MET 91 HB2 0.04 0.14 -0.05 -0.04 2.15 2.24 1jxfA25 MET 91 HB3 0.19 -0.04 0.26 -0.04 2.03 2.40 1jxfA25 MET 91 HG2 0.12 -0.02 -0.13 -0.04 2.63 2.56 1jxfA25 MET 91 HG3 -0.17 0.17 -0.36 -0.04 2.56 2.16 1jxfA25 MET 91 HE3 -1.29 0.00 -0.18 -0.04 2.10 0.59 1jxfA25 VAL 92 H 0.17 0.31 0.23 -0.55 8.24 8.40 1jxfA25 VAL 92 HA -0.25 0.13 0.86 -0.75 4.13 4.12 1jxfA25 VAL 92 HB -0.02 -0.02 -0.03 -0.04 2.12 2.01 1jxfA25 VAL 92 HG13 -0.11 0.09 0.03 -0.04 0.97 0.94 1jxfA25 VAL 92 HG23 0.07 -0.05 -0.21 -0.04 0.95 0.72 1jxfA25 GLY 93 H -0.87 0.53 0.36 -0.55 8.43 7.91 1jxfA25 GLY 93 HA2 -0.28 0.15 0.93 -0.51 4.01 4.29 1jxfA25 GLY 93 HA3 -1.31 0.03 0.35 -0.51 4.01 2.57 1jxfA25 LYS 94 H 0.08 0.70 0.27 -0.55 8.42 8.92 1jxfA25 LYS 94 HA 0.13 0.14 0.92 -0.75 4.32 4.75 1jxfA25 LYS 94 HB2 0.04 -0.05 -0.03 -0.04 1.87 1.79 1jxfA25 LYS 94 HB3 0.07 -0.00 -0.03 -0.04 1.79 1.79 1jxfA25 LYS 94 HG2 0.02 0.14 0.16 -0.04 1.46 1.74 1jxfA25 LYS 94 HG3 -0.00 -0.06 -0.17 -0.04 1.46 1.20 1jxfA25 LYS 94 HD2 0.04 0.04 -0.05 -0.04 1.69 1.68 1jxfA25 LYS 94 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 1jxfA25 LYS 94 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 1jxfA25 LYS 94 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 1jxfA25 VAL 95 H 0.37 0.57 0.29 -0.55 8.24 8.92 1jxfA25 VAL 95 HA 0.26 0.18 1.02 -0.75 4.13 4.83 1jxfA25 VAL 95 HB 0.39 0.00 0.11 -0.04 2.12 2.58 1jxfA25 VAL 95 HG13 0.05 -0.00 -0.15 -0.04 0.97 0.83 1jxfA25 VAL 95 HG23 0.58 0.02 -0.16 -0.04 0.95 1.35 1jxfA25 VAL 96 H 0.13 0.47 0.28 -0.55 8.24 8.58 1jxfA25 VAL 96 HA 0.03 0.23 1.08 -0.75 4.13 4.72 1jxfA25 VAL 96 HB 0.06 -0.01 0.07 -0.04 2.12 2.20 1jxfA25 VAL 96 HG13 0.03 0.02 -0.15 -0.04 0.97 0.83 1jxfA25 VAL 96 HG23 0.04 0.01 -0.13 -0.04 0.95 0.82 1jxfA25 VAL 97 H -0.02 0.35 0.24 -0.55 8.24 8.27 1jxfA25 VAL 97 HA 0.09 0.20 0.73 -0.75 4.13 4.40 1jxfA25 VAL 97 HB -0.02 -0.27 0.19 -0.04 2.12 1.98 1jxfA25 VAL 97 HG13 0.08 -0.02 -0.13 -0.04 0.97 0.87 1jxfA25 VAL 97 HG23 -0.46 0.00 -0.12 -0.04 0.95 0.33 1jxfA25 ASP 98 H 0.07 0.38 0.08 -0.55 8.40 8.38 1jxfA25 ASP 98 HA 0.03 0.26 0.81 -0.75 4.63 4.97 1jxfA25 ASP 98 HB2 0.02 -0.01 0.02 -0.04 2.71 2.70 1jxfA25 ASP 98 HB3 0.04 0.07 -0.15 -0.04 2.70 2.63