============================================================================= 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 4.898 -1.112 2.521 -99.200 -91.000 TRP 31 1.040 0.573 1.850 -2.422 -99.200 -91.000 TRP6 31 1.020 -1.766 1.649 -2.472 -99.200 -91.000 HIS 39 0.900 8.121 -5.367 -1.944 -99.200 -91.000 PHE 43 1.000 -4.666 0.046 2.459 -99.200 -91.000 HIS 58 0.900 -4.612 -3.452 -4.805 -99.200 -91.000 PHE 63 1.000 4.703 -12.805 -10.166 -99.200 -91.000 PHE 69 1.000 -1.567 -4.532 -7.623 -99.200 -91.000 PHE 73 1.000 -6.286 6.085 -0.041 -99.200 -91.000 TYR 79 0.840 -9.412 2.511 3.840 -99.200 -91.000 TYR 81 0.840 0.258 1.196 2.334 -99.200 -91.000 TYR 82 0.840 -0.242 -5.695 7.009 -99.200 -91.000 HIS 86 0.900 9.285 -8.173 2.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA16 ALA 1 H -0.03 0.00 0.17 -0.55 8.40 7.99 1jxfA16 ALA 1 HA -0.04 -0.09 0.16 -0.75 4.34 3.62 1jxfA16 ALA 1 HB3 -0.05 -0.01 0.05 -0.04 1.41 1.36 1jxfA16 ASN 2 H -0.08 0.07 0.08 -0.55 8.53 8.05 1jxfA16 ASN 2 HA -0.12 0.03 0.55 -0.75 4.76 4.48 1jxfA16 ASN 2 HB2 -0.21 0.26 0.06 -0.04 2.88 2.95 1jxfA16 ASN 2 HB3 -0.12 -0.13 0.10 -0.04 2.79 2.60 1jxfA16 ASN 2 HD21 -0.09 -0.03 -0.03 -0.04 7.03 6.83 1jxfA16 ASN 2 HD22 -0.08 0.02 -0.05 -0.04 7.74 7.58 1jxfA16 ALA 3 H -0.25 0.25 0.29 -0.55 8.40 8.14 1jxfA16 ALA 3 HA -0.14 0.13 0.56 -0.75 4.34 4.14 1jxfA16 ALA 3 HB3 -0.23 0.01 -0.01 -0.04 1.41 1.15 1jxfA16 THR 4 H -0.14 0.23 0.19 -0.55 8.28 8.01 1jxfA16 THR 4 HA -0.34 0.32 0.97 -0.75 4.39 4.59 1jxfA16 THR 4 HB -0.10 -0.03 0.07 -0.04 4.32 4.22 1jxfA16 THR 4 HG23 -0.10 0.03 -0.09 -0.04 1.22 1.02 1jxfA16 VAL 5 H -0.34 0.50 0.31 -0.55 8.24 8.16 1jxfA16 VAL 5 HA 0.03 0.27 1.05 -0.75 4.13 4.72 1jxfA16 VAL 5 HB 0.09 -0.07 -0.12 -0.04 2.12 1.97 1jxfA16 VAL 5 HG13 0.42 0.08 -0.37 -0.04 0.97 1.06 1jxfA16 VAL 5 HG23 0.05 0.01 -0.44 -0.04 0.95 0.53 1jxfA16 LYS 6 H 0.06 0.66 0.31 -0.55 8.42 8.90 1jxfA16 LYS 6 HA 0.04 0.31 1.10 -0.75 4.32 5.01 1jxfA16 LYS 6 HB2 -0.00 0.09 -0.03 -0.04 1.87 1.89 1jxfA16 LYS 6 HB3 0.00 -0.01 -0.05 -0.04 1.79 1.70 1jxfA16 LYS 6 HG2 0.02 0.25 0.24 -0.04 1.46 1.93 1jxfA16 LYS 6 HG3 -0.01 -0.18 -0.09 -0.04 1.46 1.14 1jxfA16 LYS 6 HD2 0.00 -0.11 -0.05 -0.04 1.69 1.49 1jxfA16 LYS 6 HD3 0.00 0.05 -0.04 -0.04 1.68 1.65 1jxfA16 LYS 6 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1jxfA16 LYS 6 HE3 0.02 0.11 -0.02 -0.04 2.99 3.06 1jxfA16 MET 7 H -0.07 0.37 0.07 -0.55 8.47 8.30 1jxfA16 MET 7 HA -0.59 0.21 0.74 -0.75 4.52 4.12 1jxfA16 MET 7 HB2 -0.89 -0.00 0.08 -0.04 2.15 1.30 1jxfA16 MET 7 HB3 -0.43 -0.01 -0.09 -0.04 2.03 1.46 1jxfA16 MET 7 HG2 -0.09 0.01 0.01 -0.04 2.63 2.51 1jxfA16 MET 7 HG3 -0.26 0.05 0.07 -0.04 2.56 2.38 1jxfA16 MET 7 HE3 0.07 -0.01 -0.47 -0.04 2.10 1.65 1jxfA16 GLY 8 H -0.09 0.23 -0.62 -0.55 8.43 7.40 1jxfA16 GLY 8 HA2 -0.01 -0.03 0.53 -0.51 4.01 3.99 1jxfA16 GLY 8 HA3 0.02 0.05 0.59 -0.51 4.01 4.16 1jxfA16 SER 9 H -0.00 0.24 0.28 -0.55 8.46 8.43 1jxfA16 SER 9 HA 0.00 0.08 0.37 -0.75 4.49 4.19 1jxfA16 SER 9 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 1jxfA16 SER 9 HB3 0.01 0.06 0.14 -0.04 3.93 4.10 1jxfA16 ASP 10 H 0.01 0.15 0.11 -0.55 8.40 8.12 1jxfA16 ASP 10 HA 0.01 0.15 0.45 -0.75 4.63 4.48 1jxfA16 ASP 10 HB2 0.00 0.03 0.21 -0.04 2.71 2.91 1jxfA16 ASP 10 HB3 0.00 0.05 0.12 -0.04 2.70 2.83 1jxfA16 SER 11 H 0.01 0.55 -0.24 -0.55 8.46 8.24 1jxfA16 SER 11 HA 0.00 0.20 0.71 -0.75 4.49 4.64 1jxfA16 SER 11 HB2 0.01 -0.11 -0.29 -0.04 3.95 3.52 1jxfA16 SER 11 HB3 0.01 0.00 -0.12 -0.04 3.93 3.78 1jxfA16 GLY 12 H 0.01 -0.03 0.10 -0.55 8.43 7.96 1jxfA16 GLY 12 HA2 0.01 0.03 0.24 -0.51 4.01 3.77 1jxfA16 GLY 12 HA3 0.00 0.18 0.67 -0.51 4.01 4.36 1jxfA16 ALA 13 H 0.01 0.15 0.14 -0.55 8.40 8.15 1jxfA16 ALA 13 HA 0.00 0.18 0.77 -0.75 4.34 4.54 1jxfA16 ALA 13 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 1jxfA16 LEU 14 H -0.00 0.20 0.08 -0.55 8.37 8.10 1jxfA16 LEU 14 HA 0.05 0.09 0.61 -0.75 4.35 4.35 1jxfA16 LEU 14 HB2 0.16 0.07 0.07 -0.04 1.64 1.90 1jxfA16 LEU 14 HB3 0.08 0.02 0.11 -0.04 1.64 1.81 1jxfA16 LEU 14 HG -0.05 -0.01 0.20 -0.04 1.64 1.74 1jxfA16 LEU 14 HD13 -0.44 -0.00 0.02 -0.04 0.93 0.47 1jxfA16 LEU 14 HD23 -0.13 -0.00 0.06 -0.04 0.89 0.77 1jxfA16 VAL 15 H -0.01 0.19 0.31 -0.55 8.24 8.17 1jxfA16 VAL 15 HA 0.12 0.29 0.91 -0.75 4.13 4.70 1jxfA16 VAL 15 HB 0.07 0.01 0.03 -0.04 2.12 2.19 1jxfA16 VAL 15 HG13 0.04 0.01 -0.27 -0.04 0.97 0.72 1jxfA16 VAL 15 HG23 0.02 -0.02 0.01 -0.04 0.95 0.92 1jxfA16 PHE 16 H 0.27 0.20 0.19 -0.55 8.34 8.44 1jxfA16 PHE 16 HA 0.06 0.24 0.90 -0.75 4.62 5.07 1jxfA16 PHE 16 HB2 -0.03 -0.10 0.29 -0.04 3.15 3.28 1jxfA16 PHE 16 HB3 -0.02 0.10 0.02 -0.04 3.06 3.12 1jxfA16 PHE 16 HD2 0.03 -0.04 -0.20 -0.04 7.28 7.04 1jxfA16 PHE 16 HE2 0.08 -0.02 -0.22 -0.04 7.38 7.18 1jxfA16 PHE 16 HZ -0.08 0.07 -0.34 -0.04 7.32 6.93 1jxfA16 GLU 17 H 0.07 0.53 0.17 -0.55 8.60 8.83 1jxfA16 GLU 17 HA 0.13 -0.05 0.79 -0.75 4.29 4.41 1jxfA16 GLU 17 HB2 0.06 -0.03 -0.14 -0.04 2.09 1.94 1jxfA16 GLU 17 HB3 0.05 0.04 -0.01 -0.04 1.99 2.03 1jxfA16 GLU 17 HG2 0.06 0.01 0.12 -0.04 2.34 2.49 1jxfA16 GLU 17 HG3 0.08 -0.02 0.16 -0.04 2.34 2.51 1jxfA16 PRO 18 HA 0.09 -0.01 0.48 -0.51 4.44 4.49 1jxfA16 PRO 18 HB2 0.09 0.19 -0.06 -0.04 2.28 2.47 1jxfA16 PRO 18 HB3 0.06 0.02 0.13 -0.04 2.02 2.19 1jxfA16 PRO 18 HG2 0.07 -0.00 0.01 -0.04 2.03 2.07 1jxfA16 PRO 18 HG3 0.04 0.04 0.12 -0.04 2.03 2.20 1jxfA16 PRO 18 HD2 0.09 0.05 0.26 -0.04 3.68 4.03 1jxfA16 PRO 18 HD3 0.04 0.17 0.42 -0.04 3.65 4.23 1jxfA16 SER 19 H 0.11 0.10 0.27 -0.55 8.46 8.39 1jxfA16 SER 19 HA 0.16 0.19 0.43 -0.75 4.49 4.51 1jxfA16 SER 19 HB2 0.05 -0.00 0.13 -0.04 3.95 4.09 1jxfA16 SER 19 HB3 0.08 0.06 0.28 -0.04 3.93 4.31 1jxfA16 THR 20 H 0.11 0.04 -0.23 -0.55 8.28 7.64 1jxfA16 THR 20 HA 0.16 0.43 1.02 -0.75 4.39 5.25 1jxfA16 THR 20 HB 0.08 -0.06 0.07 -0.04 4.32 4.37 1jxfA16 THR 20 HG23 0.09 0.07 -0.04 -0.04 1.22 1.30 1jxfA16 VAL 21 H 0.22 0.38 0.15 -0.55 8.24 8.44 1jxfA16 VAL 21 HA 0.10 0.15 0.95 -0.75 4.13 4.57 1jxfA16 VAL 21 HB 0.06 -0.01 -0.02 -0.04 2.12 2.11 1jxfA16 VAL 21 HG13 0.18 0.02 -0.40 -0.04 0.97 0.72 1jxfA16 VAL 21 HG23 0.21 -0.02 -0.15 -0.04 0.95 0.95 1jxfA16 THR 22 H 0.08 0.21 0.12 -0.55 8.28 8.14 1jxfA16 THR 22 HA 0.14 0.37 1.12 -0.75 4.39 5.26 1jxfA16 THR 22 HB 0.06 -0.06 0.13 -0.04 4.32 4.41 1jxfA16 THR 22 HG23 0.06 0.03 -0.10 -0.04 1.22 1.17 1jxfA16 ILE 23 H 0.17 0.29 0.20 -0.55 8.25 8.35 1jxfA16 ILE 23 HA 0.04 0.22 0.96 -0.75 4.18 4.64 1jxfA16 ILE 23 HB -0.01 -0.11 0.19 -0.04 1.89 1.92 1jxfA16 ILE 23 HG12 0.11 -0.03 -0.11 -0.04 1.49 1.42 1jxfA16 ILE 23 HG13 0.32 0.02 -0.04 -0.04 1.21 1.46 1jxfA16 ILE 23 HG23 -0.05 0.02 -0.15 -0.04 0.93 0.71 1jxfA16 ILE 23 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 1jxfA16 LYS 24 H 0.03 0.10 0.16 -0.55 8.42 8.16 1jxfA16 LYS 24 HA 0.04 0.11 0.57 -0.75 4.32 4.29 1jxfA16 LYS 24 HB2 0.02 -0.03 0.05 -0.04 1.87 1.88 1jxfA16 LYS 24 HB3 0.02 0.02 0.13 -0.04 1.79 1.92 1jxfA16 LYS 24 HG2 0.02 0.05 0.04 -0.04 1.46 1.52 1jxfA16 LYS 24 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 1jxfA16 LYS 24 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1jxfA16 LYS 24 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 1jxfA16 LYS 24 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1jxfA16 LYS 24 HE3 -0.00 0.00 0.04 -0.04 2.99 2.99 1jxfA16 ALA 25 H 0.04 0.19 0.17 -0.55 8.40 8.25 1jxfA16 ALA 25 HA 0.08 0.35 0.92 -0.75 4.34 4.93 1jxfA16 ALA 25 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 1jxfA16 GLY 26 H 0.08 0.54 0.10 -0.55 8.43 8.61 1jxfA16 GLY 26 HA2 0.04 -0.07 0.30 -0.51 4.01 3.76 1jxfA16 GLY 26 HA3 0.02 0.15 0.76 -0.51 4.01 4.44 1jxfA16 GLU 27 H 0.04 0.09 -0.20 -0.55 8.60 7.98 1jxfA16 GLU 27 HA -0.02 0.13 0.47 -0.75 4.29 4.11 1jxfA16 GLU 27 HB2 -0.01 -0.07 0.03 -0.04 2.09 2.00 1jxfA16 GLU 27 HB3 -0.07 0.09 0.05 -0.04 1.99 2.02 1jxfA16 GLU 27 HG2 -0.07 0.05 0.02 -0.04 2.34 2.31 1jxfA16 GLU 27 HG3 -0.07 -0.08 0.15 -0.04 2.34 2.30 1jxfA16 GLU 28 H -0.12 0.12 0.21 -0.55 8.60 8.26 1jxfA16 GLU 28 HA -0.20 0.21 1.06 -0.75 4.29 4.60 1jxfA16 GLU 28 HB2 -0.11 0.09 0.22 -0.04 2.09 2.25 1jxfA16 GLU 28 HB3 -0.06 -0.01 -0.03 -0.04 1.99 1.84 1jxfA16 GLU 28 HG2 -0.16 -0.01 -0.26 -0.04 2.34 1.87 1jxfA16 GLU 28 HG3 -0.09 0.04 -0.05 -0.04 2.34 2.20 1jxfA16 VAL 29 H -0.38 0.36 0.35 -0.55 8.24 8.03 1jxfA16 VAL 29 HA -0.51 0.29 0.91 -0.75 4.13 4.07 1jxfA16 VAL 29 HB -1.10 -0.04 -0.09 -0.04 2.12 0.85 1jxfA16 VAL 29 HG13 -1.31 0.02 -0.32 -0.04 0.97 -0.69 1jxfA16 VAL 29 HG23 -1.17 0.03 -0.22 -0.04 0.95 -0.45 1jxfA16 LYS 30 H -0.56 0.61 0.32 -0.55 8.42 8.24 1jxfA16 LYS 30 HA -0.22 0.40 1.04 -0.75 4.32 4.78 1jxfA16 LYS 30 HB2 -0.15 -0.06 -0.17 -0.04 1.87 1.46 1jxfA16 LYS 30 HB3 -0.18 -0.03 0.02 -0.04 1.79 1.55 1jxfA16 LYS 30 HG2 -0.06 -0.06 -0.23 -0.04 1.46 1.07 1jxfA16 LYS 30 HG3 -0.01 0.23 -0.04 -0.04 1.46 1.59 1jxfA16 LYS 30 HD2 -0.01 0.09 -0.08 -0.04 1.69 1.64 1jxfA16 LYS 30 HD3 -0.04 -0.06 -0.09 -0.04 1.68 1.45 1jxfA16 LYS 30 HE2 -0.06 -0.04 -0.08 -0.04 2.99 2.76 1jxfA16 LYS 30 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.83 1jxfA16 TRP 31 H 0.20 0.55 0.17 -0.55 7.97 8.35 1jxfA16 TRP 31 HA -0.06 0.32 1.05 -0.75 4.62 5.17 1jxfA16 TRP 31 HB2 -0.05 -0.10 0.05 -0.04 3.23 3.10 1jxfA16 TRP 31 HB3 -0.06 0.01 -0.11 -0.04 3.23 3.03 1jxfA16 TRP 31 HD1 -0.01 0.02 -0.29 -0.04 7.22 6.90 1jxfA16 TRP 31 HE1 -0.58 0.02 -0.26 -0.04 10.20 9.35 1jxfA16 TRP 31 HE3 -0.13 -0.00 -0.41 -0.04 7.59 7.01 1jxfA16 TRP 31 HZ2 -0.51 -0.01 -0.24 -0.04 7.44 6.64 1jxfA16 TRP 31 HZ3 -0.02 0.06 -0.59 -0.04 7.13 6.54 1jxfA16 TRP 31 HH2 0.30 0.00 -0.22 -0.04 7.19 7.24 1jxfA16 VAL 32 H 0.07 0.61 0.30 -0.55 8.24 8.67 1jxfA16 VAL 32 HA 0.02 0.18 0.92 -0.75 4.13 4.49 1jxfA16 VAL 32 HB -0.00 -0.04 0.03 -0.04 2.12 2.07 1jxfA16 VAL 32 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 1jxfA16 VAL 32 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.70 1jxfA16 ASN 33 H 0.00 0.30 0.16 -0.55 8.53 8.44 1jxfA16 ASN 33 HA 0.02 0.05 0.59 -0.75 4.76 4.67 1jxfA16 ASN 33 HB2 -0.01 0.11 0.09 -0.04 2.88 3.03 1jxfA16 ASN 33 HB3 0.02 -0.02 -0.15 -0.04 2.79 2.59 1jxfA16 ASN 33 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.91 1jxfA16 ASN 33 HD22 0.11 -0.03 -0.02 -0.04 7.74 7.77 1jxfA16 ASN 34 H 0.05 0.14 -0.02 -0.55 8.53 8.16 1jxfA16 ASN 34 HA 0.02 0.22 0.89 -0.75 4.76 5.13 1jxfA16 ASN 34 HB2 0.02 -0.06 0.12 -0.04 2.88 2.93 1jxfA16 ASN 34 HB3 0.02 -0.05 -0.08 -0.04 2.79 2.64 1jxfA16 ASN 34 HD21 0.01 -0.04 -0.25 -0.04 7.03 6.71 1jxfA16 ASN 34 HD22 0.00 -0.14 -0.10 -0.04 7.74 7.46 1jxfA16 LYS 35 H 0.06 0.27 0.15 -0.55 8.42 8.35 1jxfA16 LYS 35 HA 0.03 0.14 0.62 -0.75 4.32 4.36 1jxfA16 LYS 35 HB2 0.01 -0.07 0.10 -0.04 1.87 1.87 1jxfA16 LYS 35 HB3 0.02 0.11 -0.20 -0.04 1.79 1.67 1jxfA16 LYS 35 HG2 0.04 0.00 -0.18 -0.04 1.46 1.28 1jxfA16 LYS 35 HG3 0.02 -0.02 -0.15 -0.04 1.46 1.28 1jxfA16 LYS 35 HD2 0.02 -0.02 -0.25 -0.04 1.69 1.39 1jxfA16 LYS 35 HD3 0.02 0.14 -0.13 -0.04 1.68 1.67 1jxfA16 LYS 35 HE2 0.01 -0.09 -0.54 -0.04 2.99 2.33 1jxfA16 LYS 35 HE3 0.01 0.00 -0.14 -0.04 2.99 2.82 1jxfA16 LEU 36 H -0.00 0.11 0.10 -0.55 8.37 8.03 1jxfA16 LEU 36 HA -0.05 0.04 0.37 -0.75 4.35 3.96 1jxfA16 LEU 36 HB2 0.13 0.26 0.36 -0.04 1.64 2.35 1jxfA16 LEU 36 HB3 -0.04 0.01 0.13 -0.04 1.64 1.70 1jxfA16 LEU 36 HG 0.02 -0.12 -0.34 -0.04 1.64 1.16 1jxfA16 LEU 36 HD13 0.08 -0.02 -0.22 -0.04 0.93 0.73 1jxfA16 LEU 36 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 1jxfA16 SER 37 H -0.05 0.05 0.08 -0.55 8.46 8.00 1jxfA16 SER 37 HA -0.17 0.23 0.58 -0.75 4.49 4.38 1jxfA16 SER 37 HB2 0.06 0.00 0.01 -0.04 3.95 3.98 1jxfA16 SER 37 HB3 0.02 -0.06 -0.08 -0.04 3.93 3.77 1jxfA16 PRO 38 HA 0.11 0.08 0.41 -0.51 4.44 4.53 1jxfA16 PRO 38 HB2 0.20 -0.02 -0.01 -0.04 2.28 2.42 1jxfA16 PRO 38 HB3 0.42 0.08 0.09 -0.04 2.02 2.57 1jxfA16 PRO 38 HG2 0.10 0.02 0.04 -0.04 2.03 2.14 1jxfA16 PRO 38 HG3 0.12 0.03 0.06 -0.04 2.03 2.19 1jxfA16 PRO 38 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 1jxfA16 PRO 38 HD3 -0.01 0.11 0.29 -0.04 3.65 4.00 1jxfA16 HIS 39 H 0.15 0.22 0.18 -0.55 8.41 8.42 1jxfA16 HIS 39 HA 0.06 0.16 0.98 -0.75 4.63 5.07 1jxfA16 HIS 39 HB2 0.04 -0.09 0.01 -0.04 3.26 3.18 1jxfA16 HIS 39 HB3 0.02 -0.03 -0.04 -0.04 3.20 3.11 1jxfA16 HIS 39 HD2 0.09 -0.16 0.23 -0.04 6.97 7.08 1jxfA16 HIS 39 HE1 0.06 -0.17 0.19 -0.04 7.75 7.78 1jxfA16 ASN 40 H 0.19 0.15 0.17 -0.55 8.53 8.49 1jxfA16 ASN 40 HA 0.13 0.25 0.90 -0.75 4.76 5.28 1jxfA16 ASN 40 HB2 0.03 0.02 -0.14 -0.04 2.88 2.76 1jxfA16 ASN 40 HB3 0.08 0.14 -0.09 -0.04 2.79 2.89 1jxfA16 ASN 40 HD21 0.05 0.11 -0.02 -0.04 7.03 7.13 1jxfA16 ASN 40 HD22 0.04 -0.00 -0.01 -0.04 7.74 7.73 1jxfA16 ILE 41 H -0.10 0.18 -0.09 -0.55 8.25 7.69 1jxfA16 ILE 41 HA -0.14 0.26 0.84 -0.75 4.18 4.39 1jxfA16 ILE 41 HB -0.63 -0.02 0.01 -0.04 1.89 1.21 1jxfA16 ILE 41 HG12 -0.67 0.02 -0.24 -0.04 1.49 0.56 1jxfA16 ILE 41 HG13 -0.17 0.16 -0.56 -0.04 1.21 0.59 1jxfA16 ILE 41 HG23 -1.21 0.02 -0.25 -0.04 0.93 -0.55 1jxfA16 ILE 41 HD13 -0.39 -0.01 -0.22 -0.04 0.88 0.22 1jxfA16 VAL 42 H -0.15 0.44 0.11 -0.55 8.24 8.09 1jxfA16 VAL 42 HA -0.10 0.13 1.04 -0.75 4.13 4.45 1jxfA16 VAL 42 HB -0.03 0.00 -0.03 -0.04 2.12 2.02 1jxfA16 VAL 42 HG13 -0.00 0.01 0.05 -0.04 0.97 0.99 1jxfA16 VAL 42 HG23 0.06 0.01 -0.00 -0.04 0.95 0.98 1jxfA16 PHE 43 H 0.04 0.18 0.16 -0.55 8.34 8.17 1jxfA16 PHE 43 HA -0.17 0.22 0.62 -0.75 4.62 4.53 1jxfA16 PHE 43 HB2 -0.03 0.07 -0.03 -0.04 3.15 3.12 1jxfA16 PHE 43 HB3 0.06 -0.06 -0.06 -0.04 3.06 2.96 1jxfA16 PHE 43 HD2 0.05 0.19 -0.61 -0.04 7.28 6.87 1jxfA16 PHE 43 HE2 0.41 0.09 -0.49 -0.04 7.38 7.34 1jxfA16 PHE 43 HZ 0.38 0.00 -0.22 -0.04 7.32 7.44 1jxfA16 ALA 44 H -0.27 0.61 0.30 -0.55 8.40 8.50 1jxfA16 ALA 44 HA 0.05 0.03 0.56 -0.75 4.34 4.22 1jxfA16 ALA 44 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 1jxfA16 ALA 45 H 0.05 0.19 0.16 -0.55 8.40 8.25 1jxfA16 ALA 45 HA -0.02 -0.07 0.22 -0.75 4.34 3.73 1jxfA16 ALA 45 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1jxfA16 ASP 46 H -0.03 0.08 0.21 -0.55 8.40 8.12 1jxfA16 ASP 46 HA -0.01 0.16 1.00 -0.75 4.63 5.03 1jxfA16 ASP 46 HB2 0.04 0.00 0.27 -0.04 2.71 2.99 1jxfA16 ASP 46 HB3 0.02 -0.03 0.22 -0.04 2.70 2.86 1jxfA16 GLY 47 H -0.07 0.18 -0.02 -0.55 8.43 7.98 1jxfA16 GLY 47 HA2 -0.07 0.00 0.34 -0.51 4.01 3.77 1jxfA16 GLY 47 HA3 -0.10 0.26 0.94 -0.51 4.01 4.60 1jxfA16 VAL 48 H -0.18 0.04 -0.07 -0.55 8.24 7.48 1jxfA16 VAL 48 HA -0.23 0.26 0.87 -0.75 4.13 4.28 1jxfA16 VAL 48 HB -0.80 -0.01 -0.35 -0.04 2.12 0.91 1jxfA16 VAL 48 HG13 -0.38 -0.02 -0.25 -0.04 0.97 0.27 1jxfA16 VAL 48 HG23 -0.63 0.02 -0.06 -0.04 0.95 0.24 1jxfA16 ASP 49 H -0.13 0.14 0.08 -0.55 8.40 7.94 1jxfA16 ASP 49 HA -0.05 0.19 0.50 -0.75 4.63 4.52 1jxfA16 ASP 49 HB2 -0.02 -0.33 0.00 -0.04 2.71 2.32 1jxfA16 ASP 49 HB3 -0.03 0.06 0.13 -0.04 2.70 2.82 1jxfA16 ALA 50 H -0.02 0.20 0.20 -0.55 8.40 8.23 1jxfA16 ALA 50 HA -0.00 0.15 0.47 -0.75 4.34 4.20 1jxfA16 ALA 50 HB3 -0.00 0.05 0.13 -0.04 1.41 1.54 1jxfA16 ASP 51 H -0.00 0.11 0.03 -0.55 8.40 7.99 1jxfA16 ASP 51 HA -0.00 0.15 0.39 -0.75 4.63 4.42 1jxfA16 ASP 51 HB2 -0.00 -0.06 0.08 -0.04 2.71 2.69 1jxfA16 ASP 51 HB3 -0.00 0.09 0.04 -0.04 2.70 2.78 1jxfA16 THR 52 H 0.01 0.03 -0.27 -0.55 8.28 7.50 1jxfA16 THR 52 HA 0.03 0.07 0.38 -0.75 4.39 4.12 1jxfA16 THR 52 HB 0.02 -0.08 0.05 -0.04 4.32 4.27 1jxfA16 THR 52 HG23 0.20 0.01 -0.07 -0.04 1.22 1.31 1jxfA16 ALA 53 H 0.04 0.25 -0.64 -0.55 8.40 7.50 1jxfA16 ALA 53 HA 0.09 0.03 0.57 -0.75 4.34 4.28 1jxfA16 ALA 53 HB3 0.06 0.04 0.06 -0.04 1.41 1.52 1jxfA16 ALA 54 H 0.02 0.24 -0.20 -0.55 8.40 7.91 1jxfA16 ALA 54 HA 0.00 0.03 0.46 -0.75 4.34 4.07 1jxfA16 ALA 54 HB3 -0.01 -0.04 0.17 -0.04 1.41 1.49 1jxfA16 LYS 55 H -0.02 0.26 -0.05 -0.55 8.42 8.05 1jxfA16 LYS 55 HA -0.09 0.12 0.54 -0.75 4.32 4.13 1jxfA16 LYS 55 HB2 -0.03 -0.03 0.12 -0.04 1.87 1.89 1jxfA16 LYS 55 HB3 -0.03 -0.02 0.10 -0.04 1.79 1.80 1jxfA16 LYS 55 HG2 -0.07 0.06 0.00 -0.04 1.46 1.41 1jxfA16 LYS 55 HG3 -0.05 -0.01 0.05 -0.04 1.46 1.40 1jxfA16 LYS 55 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.63 1jxfA16 LYS 55 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.61 1jxfA16 LYS 55 HE2 -0.01 0.04 -0.07 -0.04 2.99 2.91 1jxfA16 LYS 55 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.91 1jxfA16 LEU 56 H -0.04 0.26 -0.06 -0.55 8.37 7.99 1jxfA16 LEU 56 HA 0.06 -0.10 0.40 -0.75 4.35 3.96 1jxfA16 LEU 56 HB2 -0.17 0.19 0.26 -0.04 1.64 1.89 1jxfA16 LEU 56 HB3 -0.33 -0.07 -0.05 -0.04 1.64 1.15 1jxfA16 LEU 56 HG -0.10 -0.21 0.15 -0.04 1.64 1.44 1jxfA16 LEU 56 HD13 -0.33 0.04 0.12 -0.04 0.93 0.72 1jxfA16 LEU 56 HD23 -1.30 -0.02 -0.09 -0.04 0.89 -0.56 1jxfA16 SER 57 H 0.04 0.31 -0.71 -0.55 8.46 7.55 1jxfA16 SER 57 HA 0.19 -0.11 0.61 -0.75 4.49 4.43 1jxfA16 SER 57 HB2 0.02 -0.14 0.22 -0.04 3.95 4.00 1jxfA16 SER 57 HB3 0.13 0.08 0.27 -0.04 3.93 4.37 1jxfA16 HIS 58 H -0.04 0.48 0.54 -0.55 8.41 8.85 1jxfA16 HIS 58 HA -0.23 0.23 0.99 -0.75 4.63 4.87 1jxfA16 HIS 58 HB2 -0.46 0.06 0.18 -0.04 3.26 3.00 1jxfA16 HIS 58 HB3 -0.73 -0.20 0.15 -0.04 3.20 2.38 1jxfA16 HIS 58 HD2 -0.23 0.16 -0.06 -0.04 6.97 6.79 1jxfA16 HIS 58 HE1 -0.06 -0.14 0.15 -0.04 7.75 7.66 1jxfA16 LYS 59 H -0.11 0.08 0.11 -0.55 8.42 7.95 1jxfA16 LYS 59 HA -0.00 0.04 0.42 -0.75 4.32 4.03 1jxfA16 LYS 59 HB2 -0.04 0.01 -0.23 -0.04 1.87 1.57 1jxfA16 LYS 59 HB3 -0.00 -0.03 -0.05 -0.04 1.79 1.67 1jxfA16 LYS 59 HG2 0.00 -0.08 0.17 -0.04 1.46 1.52 1jxfA16 LYS 59 HG3 -0.02 0.20 -0.01 -0.04 1.46 1.60 1jxfA16 LYS 59 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1jxfA16 LYS 59 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1jxfA16 LYS 59 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 1jxfA16 LYS 59 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1jxfA16 GLY 60 H -0.02 0.12 0.14 -0.55 8.43 8.13 1jxfA16 GLY 60 HA2 0.03 0.00 0.39 -0.51 4.01 3.93 1jxfA16 GLY 60 HA3 0.09 0.05 0.40 -0.51 4.01 4.04 1jxfA16 LEU 61 H 0.02 0.02 0.26 -0.55 8.37 8.13 1jxfA16 LEU 61 HA 0.05 0.05 0.35 -0.75 4.35 4.05 1jxfA16 LEU 61 HB2 0.05 -0.04 0.11 -0.04 1.64 1.72 1jxfA16 LEU 61 HB3 0.09 -0.01 -0.02 -0.04 1.64 1.66 1jxfA16 LEU 61 HG 0.21 -0.00 0.00 -0.04 1.64 1.81 1jxfA16 LEU 61 HD13 0.12 -0.01 -0.11 -0.04 0.93 0.89 1jxfA16 LEU 61 HD23 0.08 0.04 0.06 -0.04 0.89 1.03 1jxfA16 ALA 62 H -0.09 0.17 0.20 -0.55 8.40 8.13 1jxfA16 ALA 62 HA -0.48 0.18 0.91 -0.75 4.34 4.19 1jxfA16 ALA 62 HB3 -0.22 0.03 0.03 -0.04 1.41 1.21 1jxfA16 PHE 63 H -0.25 0.21 0.02 -0.55 8.34 7.77 1jxfA16 PHE 63 HA -0.01 0.19 0.86 -0.75 4.62 4.90 1jxfA16 PHE 63 HB2 -0.00 0.03 0.12 -0.04 3.15 3.25 1jxfA16 PHE 63 HB3 -0.00 0.03 0.14 -0.04 3.06 3.18 1jxfA16 PHE 63 HD2 0.00 0.12 -0.21 -0.04 7.28 7.16 1jxfA16 PHE 63 HE2 0.02 -0.00 -0.10 -0.04 7.38 7.26 1jxfA16 PHE 63 HZ 0.02 0.01 -0.09 -0.04 7.32 7.22 1jxfA16 ALA 64 H 0.01 0.19 -0.24 -0.55 8.40 7.80 1jxfA16 ALA 64 HA 0.03 0.20 0.75 -0.75 4.34 4.57 1jxfA16 ALA 64 HB3 -0.02 -0.00 -0.02 -0.04 1.41 1.33 1jxfA16 ALA 65 H 0.02 0.21 -0.03 -0.55 8.40 8.05 1jxfA16 ALA 65 HA 0.00 0.05 0.37 -0.75 4.34 4.02 1jxfA16 ALA 65 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1jxfA16 GLY 66 H -0.03 0.32 0.40 -0.55 8.43 8.58 1jxfA16 GLY 66 HA2 -0.02 0.07 0.39 -0.51 4.01 3.95 1jxfA16 GLY 66 HA3 -0.02 0.01 0.31 -0.51 4.01 3.80 1jxfA16 GLU 67 H -0.06 0.28 0.22 -0.55 8.60 8.49 1jxfA16 GLU 67 HA -0.06 0.12 0.57 -0.75 4.29 4.17 1jxfA16 GLU 67 HB2 -0.13 0.00 0.17 -0.04 2.09 2.10 1jxfA16 GLU 67 HB3 -0.20 0.02 0.02 -0.04 1.99 1.79 1jxfA16 GLU 67 HG2 -0.06 -0.01 -0.01 -0.04 2.34 2.22 1jxfA16 GLU 67 HG3 -0.08 -0.02 0.03 -0.04 2.34 2.23 1jxfA16 SER 68 H -0.09 0.21 0.21 -0.55 8.46 8.25 1jxfA16 SER 68 HA -0.07 0.14 0.94 -0.75 4.49 4.75 1jxfA16 SER 68 HB2 0.02 0.01 -0.06 -0.04 3.95 3.87 1jxfA16 SER 68 HB3 -0.01 -0.04 -0.00 -0.04 3.93 3.84 1jxfA16 PHE 69 H 0.12 0.17 0.21 -0.55 8.34 8.29 1jxfA16 PHE 69 HA 0.05 0.10 0.61 -0.75 4.62 4.62 1jxfA16 PHE 69 HB2 -0.05 -0.03 0.12 -0.04 3.15 3.14 1jxfA16 PHE 69 HB3 -0.34 0.12 0.03 -0.04 3.06 2.83 1jxfA16 PHE 69 HD2 -0.05 -0.01 0.04 -0.04 7.28 7.22 1jxfA16 PHE 69 HE2 0.02 0.01 -0.00 -0.04 7.38 7.37 1jxfA16 PHE 69 HZ 0.01 0.27 0.04 -0.04 7.32 7.59 1jxfA16 THR 70 H 0.41 0.20 0.26 -0.55 8.28 8.60 1jxfA16 THR 70 HA 0.11 0.40 1.05 -0.75 4.39 5.20 1jxfA16 THR 70 HB 0.16 -0.05 0.06 -0.04 4.32 4.44 1jxfA16 THR 70 HG23 0.00 0.03 0.06 -0.04 1.22 1.28 1jxfA16 SER 71 H 0.01 0.34 0.32 -0.55 8.46 8.59 1jxfA16 SER 71 HA 0.32 0.21 0.79 -0.75 4.49 5.05 1jxfA16 SER 71 HB2 0.88 0.21 -0.09 -0.04 3.95 4.91 1jxfA16 SER 71 HB3 0.47 -0.09 -0.12 -0.04 3.93 4.15 1jxfA16 THR 72 H 0.12 0.20 0.13 -0.55 8.28 8.19 1jxfA16 THR 72 HA 0.08 0.16 0.84 -0.75 4.39 4.71 1jxfA16 THR 72 HB 0.02 0.01 0.15 -0.04 4.32 4.46 1jxfA16 THR 72 HG23 0.03 -0.03 -0.01 -0.04 1.22 1.18 1jxfA16 PHE 73 H 0.18 0.51 0.16 -0.55 8.34 8.64 1jxfA16 PHE 73 HA -0.13 0.21 0.81 -0.75 4.62 4.75 1jxfA16 PHE 73 HB2 -0.05 0.27 -0.05 -0.04 3.15 3.28 1jxfA16 PHE 73 HB3 -0.02 -0.01 0.15 -0.04 3.06 3.13 1jxfA16 PHE 73 HD2 -0.07 -0.06 -0.70 -0.04 7.28 6.41 1jxfA16 PHE 73 HE2 0.08 0.01 -0.21 -0.04 7.38 7.22 1jxfA16 PHE 73 HZ 0.20 0.01 -0.18 -0.04 7.32 7.31 1jxfA16 THR 74 H 0.06 0.07 -0.29 -0.55 8.28 7.57 1jxfA16 THR 74 HA 0.05 0.02 0.43 -0.75 4.39 4.14 1jxfA16 THR 74 HB 0.03 0.05 0.01 -0.04 4.32 4.37 1jxfA16 THR 74 HG23 0.03 -0.00 0.01 -0.04 1.22 1.22 1jxfA16 GLU 75 H 0.03 0.02 -0.02 -0.55 8.60 8.08 1jxfA16 GLU 75 HA 0.02 0.15 0.43 -0.75 4.29 4.14 1jxfA16 GLU 75 HB2 0.03 -0.07 0.08 -0.04 2.09 2.09 1jxfA16 GLU 75 HB3 0.06 -0.05 -0.05 -0.04 1.99 1.91 1jxfA16 GLU 75 HG2 -0.00 0.14 -0.09 -0.04 2.34 2.35 1jxfA16 GLU 75 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1jxfA16 PRO 76 HA 0.02 0.01 0.45 -0.51 4.44 4.40 1jxfA16 PRO 76 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.28 1jxfA16 PRO 76 HB3 0.01 0.03 -0.05 -0.04 2.02 1.97 1jxfA16 PRO 76 HG2 -0.01 -0.00 0.11 -0.04 2.03 2.09 1jxfA16 PRO 76 HG3 0.01 0.08 0.09 -0.04 2.03 2.16 1jxfA16 PRO 76 HD2 0.00 0.02 0.19 -0.04 3.68 3.85 1jxfA16 PRO 76 HD3 0.01 0.19 0.25 -0.04 3.65 4.07 1jxfA16 GLY 77 H -0.03 0.18 0.22 -0.55 8.43 8.25 1jxfA16 GLY 77 HA2 -0.14 0.16 0.43 -0.51 4.01 3.95 1jxfA16 GLY 77 HA3 -0.33 -0.06 0.23 -0.51 4.01 3.34 1jxfA16 THR 78 H -0.40 0.16 -0.20 -0.55 8.28 7.28 1jxfA16 THR 78 HA -0.09 0.30 0.91 -0.75 4.39 4.76 1jxfA16 THR 78 HB -0.11 -0.05 0.15 -0.04 4.32 4.26 1jxfA16 THR 78 HG23 -0.01 0.08 0.01 -0.04 1.22 1.27 1jxfA16 TYR 79 H 0.05 0.17 -0.06 -0.55 8.29 7.90 1jxfA16 TYR 79 HA -0.14 0.04 0.62 -0.75 4.56 4.33 1jxfA16 TYR 79 HB2 -0.57 -0.02 -0.03 -0.04 3.06 2.41 1jxfA16 TYR 79 HB3 -1.85 0.03 -0.16 -0.04 2.98 0.96 1jxfA16 TYR 79 HD2 -0.53 0.02 -0.19 -0.04 7.15 6.40 1jxfA16 TYR 79 HE2 -0.28 0.05 -0.26 -0.04 6.85 6.32 1jxfA16 THR 80 H 0.30 0.18 0.04 -0.55 8.28 8.25 1jxfA16 THR 80 HA 0.29 0.25 1.07 -0.75 4.39 5.25 1jxfA16 THR 80 HB 0.10 0.07 0.24 -0.04 4.32 4.69 1jxfA16 THR 80 HG23 0.05 -0.01 -0.02 -0.04 1.22 1.19 1jxfA16 TYR 81 H 0.03 0.25 0.03 -0.55 8.29 8.05 1jxfA16 TYR 81 HA -0.76 0.37 1.01 -0.75 4.56 4.43 1jxfA16 TYR 81 HB2 -1.05 -0.02 -0.30 -0.04 3.06 1.66 1jxfA16 TYR 81 HB3 -2.79 -0.05 -0.29 -0.04 2.98 -0.19 1jxfA16 TYR 81 HD2 -0.06 -0.01 -0.28 -0.04 7.15 6.76 1jxfA16 TYR 81 HE2 0.50 0.01 -0.26 -0.04 6.85 7.05 1jxfA16 TYR 82 H -0.78 0.46 0.25 -0.55 8.29 7.67 1jxfA16 TYR 82 HA -1.13 0.11 0.62 -0.75 4.56 3.40 1jxfA16 TYR 82 HB2 -0.27 0.15 0.17 -0.04 3.06 3.07 1jxfA16 TYR 82 HB3 -0.41 -0.07 0.04 -0.04 2.98 2.50 1jxfA16 TYR 82 HD2 -0.12 -0.05 -0.40 -0.04 7.15 6.53 1jxfA16 TYR 82 HE2 -0.03 -0.03 -0.04 -0.04 6.85 6.71 1jxfA16 CYS 83 H -0.00 0.37 0.07 -0.55 8.50 8.40 1jxfA16 CYS 83 HA 0.21 0.18 0.61 -0.75 4.58 4.82 1jxfA16 CYS 83 HB2 0.49 0.06 0.11 -0.04 2.97 3.59 1jxfA16 CYS 83 HB3 0.16 -0.18 0.02 -0.04 2.97 2.93 1jxfA16 GLU 84 H 0.09 0.13 0.14 -0.55 8.60 8.42 1jxfA16 GLU 84 HA 0.11 0.07 0.26 -0.75 4.29 3.98 1jxfA16 GLU 84 HB2 0.05 -0.05 0.11 -0.04 2.09 2.16 1jxfA16 GLU 84 HB3 0.02 0.03 -0.00 -0.04 1.99 1.99 1jxfA16 GLU 84 HG2 0.07 0.03 0.05 -0.04 2.34 2.45 1jxfA16 GLU 84 HG3 0.06 0.00 0.01 -0.04 2.34 2.37 1jxfA16 PRO 85 HA -0.06 0.14 0.54 -0.51 4.44 4.55 1jxfA16 PRO 85 HB2 -0.28 0.05 -0.02 -0.04 2.28 1.99 1jxfA16 PRO 85 HB3 -0.10 0.04 0.05 -0.04 2.02 1.97 1jxfA16 PRO 85 HG2 -0.80 0.05 0.06 -0.04 2.03 1.29 1jxfA16 PRO 85 HG3 -0.17 0.10 0.03 -0.04 2.03 1.96 1jxfA16 PRO 85 HD2 -0.10 -0.07 -0.19 -0.04 3.68 3.28 1jxfA16 PRO 85 HD3 -0.03 0.07 0.10 -0.04 3.65 3.74 1jxfA16 HIS 86 H -0.49 0.09 -0.13 -0.55 8.41 7.33 1jxfA16 HIS 86 HA 0.02 0.15 0.54 -0.75 4.63 4.58 1jxfA16 HIS 86 HB2 0.13 -0.01 0.26 -0.04 3.26 3.60 1jxfA16 HIS 86 HB3 0.07 -0.04 0.14 -0.04 3.20 3.32 1jxfA16 HIS 86 HD2 0.04 0.04 -0.12 -0.04 6.97 6.89 1jxfA16 HIS 86 HE1 0.06 0.15 0.03 -0.04 7.75 7.94 1jxfA16 ARG 87 H -0.05 0.59 -0.66 -0.55 8.46 7.79 1jxfA16 ARG 87 HA -0.23 0.11 0.68 -0.75 4.34 4.15 1jxfA16 ARG 87 HB2 -0.22 0.24 -0.02 -0.04 1.90 1.86 1jxfA16 ARG 87 HB3 -0.22 -0.01 0.10 -0.04 1.80 1.62 1jxfA16 ARG 87 HG2 -0.75 -0.05 0.14 -0.04 1.67 0.97 1jxfA16 ARG 87 HG3 -1.85 -0.06 -0.05 -0.04 1.67 -0.32 1jxfA16 ARG 87 HD2 -0.83 -0.05 -0.00 -0.04 3.22 2.29 1jxfA16 ARG 87 HD3 -0.29 0.05 0.02 -0.04 3.22 2.96 1jxfA16 GLY 88 H -0.02 -0.01 -0.75 -0.55 8.43 7.11 1jxfA16 GLY 88 HA2 -0.06 0.03 0.25 -0.51 4.01 3.72 1jxfA16 GLY 88 HA3 -0.06 0.13 0.46 -0.51 4.01 4.04 1jxfA16 ALA 89 H 0.00 -0.04 0.08 -0.55 8.40 7.90 1jxfA16 ALA 89 HA 0.01 0.23 0.78 -0.75 4.34 4.60 1jxfA16 ALA 89 HB3 0.04 0.00 -0.02 -0.04 1.41 1.39 1jxfA16 GLY 90 H 0.04 -0.02 0.22 -0.55 8.43 8.13 1jxfA16 GLY 90 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 1jxfA16 GLY 90 HA3 0.03 0.14 0.55 -0.51 4.01 4.21 1jxfA16 MET 91 H 0.03 0.06 0.16 -0.55 8.47 8.17 1jxfA16 MET 91 HA 0.23 0.11 0.92 -0.75 4.52 5.02 1jxfA16 MET 91 HB2 0.25 -0.04 0.17 -0.04 2.15 2.49 1jxfA16 MET 91 HB3 0.44 -0.07 0.13 -0.04 2.03 2.49 1jxfA16 MET 91 HG2 0.38 -0.10 -0.06 -0.04 2.63 2.80 1jxfA16 MET 91 HG3 0.17 0.23 -0.18 -0.04 2.56 2.74 1jxfA16 MET 91 HE3 -0.50 -0.04 -0.41 -0.04 2.10 1.12 1jxfA16 VAL 92 H -0.09 0.28 0.22 -0.55 8.24 8.10 1jxfA16 VAL 92 HA -0.57 0.14 0.82 -0.75 4.13 3.76 1jxfA16 VAL 92 HB -0.11 -0.02 -0.05 -0.04 2.12 1.90 1jxfA16 VAL 92 HG13 -0.07 0.03 -0.02 -0.04 0.97 0.86 1jxfA16 VAL 92 HG23 -0.10 0.03 -0.24 -0.04 0.95 0.59 1jxfA16 GLY 93 H -0.50 0.29 0.22 -0.55 8.43 7.90 1jxfA16 GLY 93 HA2 -0.19 0.21 0.86 -0.51 4.01 4.38 1jxfA16 GLY 93 HA3 -1.04 0.01 0.33 -0.51 4.01 2.80 1jxfA16 LYS 94 H 0.11 0.88 0.34 -0.55 8.42 9.20 1jxfA16 LYS 94 HA 0.18 0.17 1.03 -0.75 4.32 4.94 1jxfA16 LYS 94 HB2 0.07 -0.04 0.04 -0.04 1.87 1.89 1jxfA16 LYS 94 HB3 0.09 0.02 0.00 -0.04 1.79 1.87 1jxfA16 LYS 94 HG2 0.05 0.16 0.02 -0.04 1.46 1.64 1jxfA16 LYS 94 HG3 0.02 -0.07 -0.16 -0.04 1.46 1.20 1jxfA16 LYS 94 HD2 0.06 0.07 -0.04 -0.04 1.69 1.73 1jxfA16 LYS 94 HD3 0.04 0.01 -0.02 -0.04 1.68 1.66 1jxfA16 LYS 94 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.89 1jxfA16 LYS 94 HE3 0.03 0.00 -0.04 -0.04 2.99 2.93 1jxfA16 VAL 95 H 0.42 0.74 0.31 -0.55 8.24 9.17 1jxfA16 VAL 95 HA 0.34 0.14 0.83 -0.75 4.13 4.69 1jxfA16 VAL 95 HB 0.54 0.07 0.10 -0.04 2.12 2.79 1jxfA16 VAL 95 HG13 -0.20 -0.05 -0.20 -0.04 0.97 0.49 1jxfA16 VAL 95 HG23 0.80 -0.01 -0.12 -0.04 0.95 1.58 1jxfA16 VAL 96 H 0.21 0.45 0.25 -0.55 8.24 8.60 1jxfA16 VAL 96 HA 0.05 0.22 0.89 -0.75 4.13 4.53 1jxfA16 VAL 96 HB 0.10 -0.03 -0.00 -0.04 2.12 2.14 1jxfA16 VAL 96 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.83 1jxfA16 VAL 96 HG23 0.06 0.04 -0.13 -0.04 0.95 0.88 1jxfA16 VAL 97 H 0.00 0.34 0.22 -0.55 8.24 8.25 1jxfA16 VAL 97 HA 0.12 0.15 0.74 -0.75 4.13 4.39 1jxfA16 VAL 97 HB 0.01 -0.20 0.14 -0.04 2.12 2.02 1jxfA16 VAL 97 HG13 0.10 0.01 -0.13 -0.04 0.97 0.90 1jxfA16 VAL 97 HG23 -0.27 -0.03 -0.08 -0.04 0.95 0.53 1jxfA16 ASP 98 H 0.07 0.35 0.01 -0.55 8.40 8.29 1jxfA16 ASP 98 HA 0.03 0.25 0.74 -0.75 4.63 4.90 1jxfA16 ASP 98 HB2 0.04 0.22 0.03 -0.04 2.71 2.97 1jxfA16 ASP 98 HB3 0.03 -0.11 0.10 -0.04 2.70 2.68