============================================================================= 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 4.665 -1.136 2.930 -99.200 -91.000 TRP 31 1.040 0.786 1.394 -2.640 -99.200 -91.000 TRP6 31 1.020 -1.550 1.587 -2.504 -99.200 -91.000 HIS 39 0.900 7.646 -4.965 -1.437 -99.200 -91.000 PHE 43 1.000 -4.739 -0.071 2.672 -99.200 -91.000 HIS 58 0.900 -2.963 -2.602 -3.857 -99.200 -91.000 PHE 63 1.000 6.822 -12.277 -9.551 -99.200 -91.000 PHE 69 1.000 -0.784 -4.621 -7.158 -99.200 -91.000 PHE 73 1.000 -5.680 5.540 -0.234 -99.200 -91.000 TYR 79 0.840 -9.416 2.516 4.182 -99.200 -91.000 TYR 81 0.840 0.212 1.185 2.610 -99.200 -91.000 TYR 82 0.840 -0.371 -5.801 7.372 -99.200 -91.000 HIS 86 0.900 8.915 -8.484 2.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA9 ALA 1 H -0.03 0.00 0.03 -0.55 8.40 7.85 1jxfA9 ALA 1 HA -0.04 -0.07 0.21 -0.75 4.34 3.68 1jxfA9 ALA 1 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.37 1jxfA9 ASN 2 H -0.08 0.18 0.10 -0.55 8.53 8.19 1jxfA9 ASN 2 HA -0.11 0.20 0.79 -0.75 4.76 4.89 1jxfA9 ASN 2 HB2 -0.19 -0.06 -0.20 -0.04 2.88 2.39 1jxfA9 ASN 2 HB3 -0.19 0.16 -0.25 -0.04 2.79 2.47 1jxfA9 ASN 2 HD21 -0.09 -0.03 -0.15 -0.04 7.03 6.72 1jxfA9 ASN 2 HD22 -0.06 0.04 -0.18 -0.04 7.74 7.50 1jxfA9 ALA 3 H -0.23 0.42 0.33 -0.55 8.40 8.37 1jxfA9 ALA 3 HA -0.12 0.07 0.63 -0.75 4.34 4.18 1jxfA9 ALA 3 HB3 -0.18 0.03 0.08 -0.04 1.41 1.30 1jxfA9 THR 4 H -0.11 0.14 0.24 -0.55 8.28 8.00 1jxfA9 THR 4 HA -0.17 0.04 0.53 -0.75 4.39 4.03 1jxfA9 THR 4 HB -0.06 0.00 0.17 -0.04 4.32 4.39 1jxfA9 THR 4 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.03 1jxfA9 VAL 5 H -0.23 0.21 0.11 -0.55 8.24 7.79 1jxfA9 VAL 5 HA -0.04 0.20 0.84 -0.75 4.13 4.38 1jxfA9 VAL 5 HB -0.91 0.07 0.07 -0.04 2.12 1.31 1jxfA9 VAL 5 HG13 0.24 -0.00 -0.39 -0.04 0.97 0.78 1jxfA9 VAL 5 HG23 -0.24 0.05 -0.38 -0.04 0.95 0.33 1jxfA9 LYS 6 H 0.04 0.38 0.21 -0.55 8.42 8.50 1jxfA9 LYS 6 HA 0.11 0.05 0.72 -0.75 4.32 4.46 1jxfA9 LYS 6 HB2 0.03 0.12 0.10 -0.04 1.87 2.08 1jxfA9 LYS 6 HB3 0.03 -0.09 0.10 -0.04 1.79 1.79 1jxfA9 LYS 6 HG2 0.05 0.25 0.23 -0.04 1.46 1.95 1jxfA9 LYS 6 HG3 0.02 0.01 -0.31 -0.04 1.46 1.13 1jxfA9 LYS 6 HD2 0.02 -0.11 -0.05 -0.04 1.69 1.51 1jxfA9 LYS 6 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1jxfA9 LYS 6 HE2 0.02 0.08 -0.00 -0.04 2.99 3.06 1jxfA9 LYS 6 HE3 0.02 -0.06 -0.10 -0.04 2.99 2.82 1jxfA9 MET 7 H 0.21 0.18 0.15 -0.55 8.47 8.46 1jxfA9 MET 7 HA 0.17 0.04 0.28 -0.75 4.52 4.25 1jxfA9 MET 7 HB2 -0.36 -0.00 -0.09 -0.04 2.15 1.65 1jxfA9 MET 7 HB3 0.26 0.03 -0.04 -0.04 2.03 2.24 1jxfA9 MET 7 HG2 -0.10 -0.11 0.05 -0.04 2.63 2.42 1jxfA9 MET 7 HG3 -0.15 0.00 -0.13 -0.04 2.56 2.25 1jxfA9 MET 7 HE3 0.28 0.00 -0.08 -0.04 2.10 2.25 1jxfA9 GLY 8 H -0.08 0.09 -0.13 -0.55 8.43 7.76 1jxfA9 GLY 8 HA2 -0.21 -0.01 1.01 -0.51 4.01 4.29 1jxfA9 GLY 8 HA3 -0.14 0.10 0.35 -0.51 4.01 3.81 1jxfA9 SER 9 H -0.06 0.12 0.27 -0.55 8.46 8.25 1jxfA9 SER 9 HA -0.01 0.09 0.29 -0.75 4.49 4.11 1jxfA9 SER 9 HB2 -0.02 0.05 0.10 -0.04 3.95 4.03 1jxfA9 SER 9 HB3 -0.01 -0.20 -0.06 -0.04 3.93 3.61 1jxfA9 ASP 10 H -0.00 0.14 0.06 -0.55 8.40 8.05 1jxfA9 ASP 10 HA 0.00 0.10 0.49 -0.75 4.63 4.47 1jxfA9 ASP 10 HB2 0.00 0.04 0.25 -0.04 2.71 2.96 1jxfA9 ASP 10 HB3 0.00 0.02 0.13 -0.04 2.70 2.82 1jxfA9 SER 11 H 0.00 0.56 -0.04 -0.55 8.46 8.44 1jxfA9 SER 11 HA 0.00 -0.09 0.27 -0.75 4.49 3.92 1jxfA9 SER 11 HB2 0.00 -0.03 -0.15 -0.04 3.95 3.73 1jxfA9 SER 11 HB3 0.00 0.27 0.19 -0.04 3.93 4.35 1jxfA9 GLY 12 H -0.01 0.08 -0.16 -0.55 8.43 7.80 1jxfA9 GLY 12 HA2 -0.01 0.07 0.33 -0.51 4.01 3.89 1jxfA9 GLY 12 HA3 -0.01 0.09 0.34 -0.51 4.01 3.93 1jxfA9 ALA 13 H -0.02 0.21 0.06 -0.55 8.40 8.10 1jxfA9 ALA 13 HA -0.03 0.20 0.71 -0.75 4.34 4.47 1jxfA9 ALA 13 HB3 -0.02 0.04 -0.08 -0.04 1.41 1.30 1jxfA9 LEU 14 H -0.06 0.22 0.11 -0.55 8.37 8.09 1jxfA9 LEU 14 HA -0.06 0.10 0.95 -0.75 4.35 4.58 1jxfA9 LEU 14 HB2 0.08 0.09 0.08 -0.04 1.64 1.85 1jxfA9 LEU 14 HB3 0.07 0.01 0.07 -0.04 1.64 1.74 1jxfA9 LEU 14 HG -0.13 0.00 0.24 -0.04 1.64 1.71 1jxfA9 LEU 14 HD13 -0.57 0.01 0.05 -0.04 0.93 0.37 1jxfA9 LEU 14 HD23 -0.18 -0.00 0.06 -0.04 0.89 0.73 1jxfA9 VAL 15 H -0.14 0.14 0.28 -0.55 8.24 7.97 1jxfA9 VAL 15 HA -0.08 0.15 0.84 -0.75 4.13 4.28 1jxfA9 VAL 15 HB 0.02 0.07 0.00 -0.04 2.12 2.17 1jxfA9 VAL 15 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.72 1jxfA9 VAL 15 HG23 -0.01 -0.02 -0.13 -0.04 0.95 0.74 1jxfA9 PHE 16 H 0.15 0.10 0.18 -0.55 8.34 8.23 1jxfA9 PHE 16 HA 0.08 0.20 0.56 -0.75 4.62 4.71 1jxfA9 PHE 16 HB2 -0.01 0.10 0.27 -0.04 3.15 3.47 1jxfA9 PHE 16 HB3 0.07 0.01 -0.11 -0.04 3.06 2.99 1jxfA9 PHE 16 HD2 0.19 -0.07 -0.09 -0.04 7.28 7.26 1jxfA9 PHE 16 HE2 0.10 0.03 -0.30 -0.04 7.38 7.17 1jxfA9 PHE 16 HZ 0.05 -0.03 -0.37 -0.04 7.32 6.93 1jxfA9 GLU 17 H 0.18 0.73 0.09 -0.55 8.60 9.05 1jxfA9 GLU 17 HA 0.13 -0.16 0.68 -0.75 4.29 4.18 1jxfA9 GLU 17 HB2 0.06 0.02 -0.34 -0.04 2.09 1.79 1jxfA9 GLU 17 HB3 0.05 0.00 -0.02 -0.04 1.99 1.99 1jxfA9 GLU 17 HG2 0.05 0.03 -0.05 -0.04 2.34 2.33 1jxfA9 GLU 17 HG3 0.06 -0.12 0.14 -0.04 2.34 2.39 1jxfA9 PRO 18 HA 0.08 0.01 0.43 -0.51 4.44 4.45 1jxfA9 PRO 18 HB2 0.07 0.17 -0.09 -0.04 2.28 2.40 1jxfA9 PRO 18 HB3 0.05 0.01 0.11 -0.04 2.02 2.14 1jxfA9 PRO 18 HG2 0.05 0.01 0.01 -0.04 2.03 2.05 1jxfA9 PRO 18 HG3 0.02 0.02 0.11 -0.04 2.03 2.14 1jxfA9 PRO 18 HD2 0.03 0.08 0.31 -0.04 3.68 4.06 1jxfA9 PRO 18 HD3 0.02 0.11 0.36 -0.04 3.65 4.10 1jxfA9 SER 19 H 0.10 0.13 0.21 -0.55 8.46 8.36 1jxfA9 SER 19 HA 0.16 0.10 0.29 -0.75 4.49 4.28 1jxfA9 SER 19 HB2 0.06 -0.01 0.16 -0.04 3.95 4.11 1jxfA9 SER 19 HB3 0.10 0.16 0.26 -0.04 3.93 4.41 1jxfA9 THR 20 H 0.09 0.03 -0.32 -0.55 8.28 7.53 1jxfA9 THR 20 HA 0.13 0.41 1.01 -0.75 4.39 5.19 1jxfA9 THR 20 HB 0.06 -0.05 0.05 -0.04 4.32 4.35 1jxfA9 THR 20 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 1jxfA9 VAL 21 H 0.17 0.48 0.23 -0.55 8.24 8.57 1jxfA9 VAL 21 HA 0.08 0.15 0.95 -0.75 4.13 4.55 1jxfA9 VAL 21 HB 0.06 -0.03 0.00 -0.04 2.12 2.11 1jxfA9 VAL 21 HG13 0.13 0.00 -0.33 -0.04 0.97 0.73 1jxfA9 VAL 21 HG23 0.22 -0.02 -0.11 -0.04 0.95 1.00 1jxfA9 THR 22 H 0.06 0.19 0.07 -0.55 8.28 8.05 1jxfA9 THR 22 HA 0.09 0.33 1.01 -0.75 4.39 5.06 1jxfA9 THR 22 HB 0.04 -0.06 0.11 -0.04 4.32 4.37 1jxfA9 THR 22 HG23 0.04 0.01 -0.08 -0.04 1.22 1.14 1jxfA9 ILE 23 H 0.14 0.19 0.09 -0.55 8.25 8.12 1jxfA9 ILE 23 HA 0.04 0.19 0.93 -0.75 4.18 4.58 1jxfA9 ILE 23 HB 0.04 -0.10 0.15 -0.04 1.89 1.94 1jxfA9 ILE 23 HG12 0.26 -0.04 -0.11 -0.04 1.49 1.56 1jxfA9 ILE 23 HG13 0.28 0.04 -0.03 -0.04 1.21 1.46 1jxfA9 ILE 23 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 1jxfA9 ILE 23 HD13 0.07 -0.01 -0.21 -0.04 0.88 0.70 1jxfA9 LYS 24 H 0.03 0.07 0.15 -0.55 8.42 8.11 1jxfA9 LYS 24 HA 0.03 0.14 0.55 -0.75 4.32 4.28 1jxfA9 LYS 24 HB2 0.02 -0.03 0.06 -0.04 1.87 1.88 1jxfA9 LYS 24 HB3 0.02 0.03 0.16 -0.04 1.79 1.96 1jxfA9 LYS 24 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 1jxfA9 LYS 24 HG3 0.02 0.02 -0.01 -0.04 1.46 1.45 1jxfA9 LYS 24 HD2 0.01 -0.07 0.09 -0.04 1.69 1.68 1jxfA9 LYS 24 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 1jxfA9 LYS 24 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1jxfA9 LYS 24 HE3 0.01 -0.00 0.04 -0.04 2.99 3.00 1jxfA9 ALA 25 H 0.03 0.22 0.19 -0.55 8.40 8.29 1jxfA9 ALA 25 HA 0.06 0.33 0.90 -0.75 4.34 4.88 1jxfA9 ALA 25 HB3 0.03 0.00 0.09 -0.04 1.41 1.50 1jxfA9 GLY 26 H 0.07 0.61 0.18 -0.55 8.43 8.74 1jxfA9 GLY 26 HA2 0.04 -0.09 0.32 -0.51 4.01 3.77 1jxfA9 GLY 26 HA3 0.02 0.18 0.82 -0.51 4.01 4.53 1jxfA9 GLU 27 H 0.04 0.10 -0.38 -0.55 8.60 7.82 1jxfA9 GLU 27 HA -0.01 0.14 0.47 -0.75 4.29 4.13 1jxfA9 GLU 27 HB2 0.01 -0.06 -0.02 -0.04 2.09 1.97 1jxfA9 GLU 27 HB3 -0.02 0.06 0.01 -0.04 1.99 1.99 1jxfA9 GLU 27 HG2 -0.05 -0.05 0.20 -0.04 2.34 2.40 1jxfA9 GLU 27 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1jxfA9 GLU 28 H -0.10 0.19 0.23 -0.55 8.60 8.37 1jxfA9 GLU 28 HA -0.22 0.11 1.09 -0.75 4.29 4.51 1jxfA9 GLU 28 HB2 -0.13 0.13 0.17 -0.04 2.09 2.22 1jxfA9 GLU 28 HB3 -0.06 -0.02 -0.06 -0.04 1.99 1.80 1jxfA9 GLU 28 HG2 -0.12 -0.06 -0.00 -0.04 2.34 2.12 1jxfA9 GLU 28 HG3 -0.12 0.01 -0.20 -0.04 2.34 1.99 1jxfA9 VAL 29 H -0.54 0.42 0.33 -0.55 8.24 7.90 1jxfA9 VAL 29 HA -0.51 -0.03 1.04 -0.75 4.13 3.88 1jxfA9 VAL 29 HB -1.73 -0.04 -0.01 -0.04 2.12 0.30 1jxfA9 VAL 29 HG13 -1.44 0.08 -0.16 -0.04 0.97 -0.60 1jxfA9 VAL 29 HG23 -0.74 -0.01 -0.10 -0.04 0.95 0.06 1jxfA9 LYS 30 H -0.44 0.56 0.16 -0.55 8.42 8.15 1jxfA9 LYS 30 HA -0.09 0.40 1.02 -0.75 4.32 4.89 1jxfA9 LYS 30 HB2 -0.14 -0.10 -0.14 -0.04 1.87 1.44 1jxfA9 LYS 30 HB3 -0.13 -0.08 -0.14 -0.04 1.79 1.40 1jxfA9 LYS 30 HG2 0.00 -0.08 -0.12 -0.04 1.46 1.23 1jxfA9 LYS 30 HG3 0.01 0.30 0.01 -0.04 1.46 1.73 1jxfA9 LYS 30 HD2 -0.02 0.04 -0.08 -0.04 1.69 1.59 1jxfA9 LYS 30 HD3 -0.05 -0.05 -0.13 -0.04 1.68 1.40 1jxfA9 LYS 30 HE2 -0.05 -0.06 -0.10 -0.04 2.99 2.74 1jxfA9 LYS 30 HE3 -0.04 -0.02 -0.12 -0.04 2.99 2.77 1jxfA9 TRP 31 H 0.24 0.47 0.08 -0.55 7.97 8.21 1jxfA9 TRP 31 HA 0.05 0.45 1.00 -0.75 4.62 5.37 1jxfA9 TRP 31 HB2 0.20 -0.13 0.06 -0.04 3.23 3.33 1jxfA9 TRP 31 HB3 0.19 -0.04 -0.00 -0.04 3.23 3.33 1jxfA9 TRP 31 HD1 0.18 -0.02 -0.10 -0.04 7.22 7.24 1jxfA9 TRP 31 HE1 -0.12 -0.00 -0.23 -0.04 10.20 9.81 1jxfA9 TRP 31 HE3 -0.03 -0.04 -0.62 -0.04 7.59 6.86 1jxfA9 TRP 31 HZ2 -0.82 -0.01 -0.22 -0.04 7.44 6.35 1jxfA9 TRP 31 HZ3 0.02 -0.06 -0.44 -0.04 7.13 6.61 1jxfA9 TRP 31 HH2 0.38 -0.04 -0.19 -0.04 7.19 7.30 1jxfA9 VAL 32 H 0.08 0.19 -0.11 -0.55 8.24 7.84 1jxfA9 VAL 32 HA 0.06 0.13 0.57 -0.75 4.13 4.14 1jxfA9 VAL 32 HB 0.03 -0.04 0.05 -0.04 2.12 2.11 1jxfA9 VAL 32 HG13 0.02 0.04 -0.25 -0.04 0.97 0.73 1jxfA9 VAL 32 HG23 -0.01 -0.00 -0.12 -0.04 0.95 0.78 1jxfA9 ASN 33 H 0.06 0.40 0.23 -0.55 8.53 8.67 1jxfA9 ASN 33 HA 0.09 -0.01 0.53 -0.75 4.76 4.61 1jxfA9 ASN 33 HB2 0.02 0.24 0.33 -0.04 2.88 3.43 1jxfA9 ASN 33 HB3 0.04 -0.03 -0.04 -0.04 2.79 2.72 1jxfA9 ASN 33 HD21 0.05 -0.04 -0.04 -0.04 7.03 6.97 1jxfA9 ASN 33 HD22 0.14 0.03 0.08 -0.04 7.74 7.94 1jxfA9 ASN 34 H 0.04 0.14 0.18 -0.55 8.53 8.34 1jxfA9 ASN 34 HA 0.02 0.15 0.73 -0.75 4.76 4.91 1jxfA9 ASN 34 HB2 0.01 0.25 0.25 -0.04 2.88 3.34 1jxfA9 ASN 34 HB3 0.01 -0.08 0.19 -0.04 2.79 2.87 1jxfA9 ASN 34 HD21 0.01 0.23 -0.03 -0.04 7.03 7.20 1jxfA9 ASN 34 HD22 0.01 -0.08 -0.06 -0.04 7.74 7.57 1jxfA9 LYS 35 H 0.02 0.30 0.17 -0.55 8.42 8.36 1jxfA9 LYS 35 HA 0.02 0.19 0.74 -0.75 4.32 4.52 1jxfA9 LYS 35 HB2 0.01 -0.07 0.02 -0.04 1.87 1.79 1jxfA9 LYS 35 HB3 0.01 -0.05 0.08 -0.04 1.79 1.79 1jxfA9 LYS 35 HG2 0.01 0.14 -0.38 -0.04 1.46 1.19 1jxfA9 LYS 35 HG3 0.00 -0.00 -0.05 -0.04 1.46 1.37 1jxfA9 LYS 35 HD2 0.00 0.00 0.02 -0.04 1.69 1.68 1jxfA9 LYS 35 HD3 0.00 -0.12 0.12 -0.04 1.68 1.64 1jxfA9 LYS 35 HE2 0.01 0.16 0.08 -0.04 2.99 3.20 1jxfA9 LYS 35 HE3 0.01 0.00 0.01 -0.04 2.99 2.96 1jxfA9 LEU 36 H 0.01 0.16 0.10 -0.55 8.37 8.09 1jxfA9 LEU 36 HA -0.02 0.07 0.27 -0.75 4.35 3.91 1jxfA9 LEU 36 HB2 0.30 0.22 0.21 -0.04 1.64 2.32 1jxfA9 LEU 36 HB3 0.08 0.01 0.12 -0.04 1.64 1.80 1jxfA9 LEU 36 HG 0.01 -0.07 -0.41 -0.04 1.64 1.12 1jxfA9 LEU 36 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.74 1jxfA9 LEU 36 HD23 0.02 0.03 -0.40 -0.04 0.89 0.49 1jxfA9 SER 37 H -0.03 -0.06 -0.19 -0.55 8.46 7.64 1jxfA9 SER 37 HA -0.12 0.11 0.17 -0.75 4.49 3.90 1jxfA9 SER 37 HB2 -0.07 -0.06 -0.14 -0.04 3.95 3.64 1jxfA9 SER 37 HB3 -0.26 0.15 -0.05 -0.04 3.93 3.74 1jxfA9 PRO 38 HA -0.24 0.13 0.41 -0.51 4.44 4.23 1jxfA9 PRO 38 HB2 -0.10 -0.03 -0.04 -0.04 2.28 2.06 1jxfA9 PRO 38 HB3 -0.57 0.20 -0.03 -0.04 2.02 1.58 1jxfA9 PRO 38 HG2 -0.16 0.01 0.04 -0.04 2.03 1.88 1jxfA9 PRO 38 HG3 -0.73 0.02 0.00 -0.04 2.03 1.28 1jxfA9 PRO 38 HD2 -0.24 0.07 0.21 -0.04 3.68 3.68 1jxfA9 PRO 38 HD3 -0.55 0.09 0.26 -0.04 3.65 3.41 1jxfA9 HIS 39 H 0.09 0.14 0.11 -0.55 8.41 8.21 1jxfA9 HIS 39 HA 0.01 0.18 0.99 -0.75 4.63 5.05 1jxfA9 HIS 39 HB2 0.03 -0.11 -0.07 -0.04 3.26 3.08 1jxfA9 HIS 39 HB3 0.06 0.01 -0.07 -0.04 3.20 3.16 1jxfA9 HIS 39 HD2 -0.02 -0.04 -0.43 -0.04 6.97 6.42 1jxfA9 HIS 39 HE1 0.04 -0.08 -0.01 -0.04 7.75 7.65 1jxfA9 ASN 40 H 0.05 0.07 0.14 -0.55 8.53 8.25 1jxfA9 ASN 40 HA -0.01 0.32 0.89 -0.75 4.76 5.21 1jxfA9 ASN 40 HB2 -0.12 -0.07 0.09 -0.04 2.88 2.74 1jxfA9 ASN 40 HB3 -0.02 0.22 0.06 -0.04 2.79 3.01 1jxfA9 ASN 40 HD21 -0.03 0.10 0.00 -0.04 7.03 7.06 1jxfA9 ASN 40 HD22 -0.06 -0.07 0.06 -0.04 7.74 7.63 1jxfA9 ILE 41 H -0.50 0.74 0.23 -0.55 8.25 8.16 1jxfA9 ILE 41 HA -0.33 0.21 0.86 -0.75 4.18 4.16 1jxfA9 ILE 41 HB -1.89 0.06 0.17 -0.04 1.89 0.18 1jxfA9 ILE 41 HG12 -1.37 -0.01 -0.18 -0.04 1.49 -0.11 1jxfA9 ILE 41 HG13 -0.27 0.14 -0.35 -0.04 1.21 0.69 1jxfA9 ILE 41 HG23 -1.43 0.01 -0.19 -0.04 0.93 -0.73 1jxfA9 ILE 41 HD13 -0.23 0.03 -0.19 -0.04 0.88 0.45 1jxfA9 VAL 42 H -0.27 0.50 0.06 -0.55 8.24 7.98 1jxfA9 VAL 42 HA -0.25 0.12 0.87 -0.75 4.13 4.12 1jxfA9 VAL 42 HB -0.07 0.01 -0.04 -0.04 2.12 1.98 1jxfA9 VAL 42 HG13 -0.07 0.00 -0.10 -0.04 0.97 0.77 1jxfA9 VAL 42 HG23 0.01 0.04 -0.05 -0.04 0.95 0.91 1jxfA9 PHE 43 H -0.09 0.23 0.06 -0.55 8.34 7.99 1jxfA9 PHE 43 HA -0.24 0.26 0.63 -0.75 4.62 4.52 1jxfA9 PHE 43 HB2 -0.12 0.11 -0.01 -0.04 3.15 3.09 1jxfA9 PHE 43 HB3 -0.00 -0.11 -0.01 -0.04 3.06 2.90 1jxfA9 PHE 43 HD2 -0.03 0.19 -0.63 -0.04 7.28 6.76 1jxfA9 PHE 43 HE2 0.33 0.12 -0.52 -0.04 7.38 7.27 1jxfA9 PHE 43 HZ 0.17 0.02 -0.23 -0.04 7.32 7.24 1jxfA9 ALA 44 H -0.28 0.53 0.31 -0.55 8.40 8.41 1jxfA9 ALA 44 HA 0.03 0.03 0.55 -0.75 4.34 4.20 1jxfA9 ALA 44 HB3 0.08 0.02 0.08 -0.04 1.41 1.55 1jxfA9 ALA 45 H 0.04 0.20 0.15 -0.55 8.40 8.25 1jxfA9 ALA 45 HA 0.00 -0.07 0.22 -0.75 4.34 3.74 1jxfA9 ALA 45 HB3 0.01 0.03 -0.01 -0.04 1.41 1.39 1jxfA9 ASP 46 H -0.03 0.06 0.23 -0.55 8.40 8.11 1jxfA9 ASP 46 HA -0.01 0.19 1.04 -0.75 4.63 5.10 1jxfA9 ASP 46 HB2 0.03 -0.01 0.29 -0.04 2.71 2.97 1jxfA9 ASP 46 HB3 0.00 -0.03 0.22 -0.04 2.70 2.86 1jxfA9 GLY 47 H -0.06 0.24 -0.10 -0.55 8.43 7.97 1jxfA9 GLY 47 HA2 -0.07 0.01 0.36 -0.51 4.01 3.80 1jxfA9 GLY 47 HA3 -0.10 0.24 0.89 -0.51 4.01 4.53 1jxfA9 VAL 48 H -0.20 0.05 -0.26 -0.55 8.24 7.28 1jxfA9 VAL 48 HA -0.22 0.21 0.73 -0.75 4.13 4.10 1jxfA9 VAL 48 HB -0.79 0.10 -0.12 -0.04 2.12 1.27 1jxfA9 VAL 48 HG13 -0.31 -0.03 -0.18 -0.04 0.97 0.42 1jxfA9 VAL 48 HG23 -0.55 0.01 -0.01 -0.04 0.95 0.35 1jxfA9 ASP 49 H -0.10 0.12 0.11 -0.55 8.40 7.98 1jxfA9 ASP 49 HA -0.03 0.19 0.51 -0.75 4.63 4.54 1jxfA9 ASP 49 HB2 0.02 -0.27 0.00 -0.04 2.71 2.42 1jxfA9 ASP 49 HB3 -0.01 0.06 0.11 -0.04 2.70 2.82 1jxfA9 ALA 50 H -0.00 0.21 0.19 -0.55 8.40 8.25 1jxfA9 ALA 50 HA 0.02 0.12 0.44 -0.75 4.34 4.16 1jxfA9 ALA 50 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 1jxfA9 ASP 51 H 0.01 0.12 0.02 -0.55 8.40 8.00 1jxfA9 ASP 51 HA 0.02 0.12 0.34 -0.75 4.63 4.35 1jxfA9 ASP 51 HB2 0.01 -0.07 0.11 -0.04 2.71 2.73 1jxfA9 ASP 51 HB3 0.02 0.07 -0.07 -0.04 2.70 2.67 1jxfA9 THR 52 H 0.04 -0.00 -0.47 -0.55 8.28 7.30 1jxfA9 THR 52 HA 0.03 0.07 0.43 -0.75 4.39 4.17 1jxfA9 THR 52 HB 0.18 0.12 0.10 -0.04 4.32 4.68 1jxfA9 THR 52 HG23 0.13 0.02 -0.01 -0.04 1.22 1.32 1jxfA9 ALA 53 H 0.10 0.57 -0.01 -0.55 8.40 8.51 1jxfA9 ALA 53 HA -0.05 -0.03 0.32 -0.75 4.34 3.84 1jxfA9 ALA 53 HB3 0.09 0.05 0.02 -0.04 1.41 1.53 1jxfA9 ALA 54 H 0.03 0.24 -0.88 -0.55 8.40 7.25 1jxfA9 ALA 54 HA 0.02 0.01 0.46 -0.75 4.34 4.08 1jxfA9 ALA 54 HB3 0.02 -0.06 0.14 -0.04 1.41 1.47 1jxfA9 LYS 55 H 0.02 0.37 0.16 -0.55 8.42 8.42 1jxfA9 LYS 55 HA 0.03 0.12 0.59 -0.75 4.32 4.30 1jxfA9 LYS 55 HB2 0.02 -0.01 0.20 -0.04 1.87 2.04 1jxfA9 LYS 55 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 1jxfA9 LYS 55 HG2 0.03 -0.04 0.04 -0.04 1.46 1.44 1jxfA9 LYS 55 HG3 0.03 0.06 0.14 -0.04 1.46 1.65 1jxfA9 LYS 55 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 1jxfA9 LYS 55 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 1jxfA9 LYS 55 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 1jxfA9 LYS 55 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 1jxfA9 LEU 56 H -0.00 0.62 0.02 -0.55 8.37 8.45 1jxfA9 LEU 56 HA 0.11 -0.12 0.39 -0.75 4.35 3.98 1jxfA9 LEU 56 HB2 -0.21 0.14 0.03 -0.04 1.64 1.56 1jxfA9 LEU 56 HB3 -0.30 -0.04 -0.10 -0.04 1.64 1.16 1jxfA9 LEU 56 HG -0.04 -0.18 0.05 -0.04 1.64 1.42 1jxfA9 LEU 56 HD13 -0.34 0.02 0.03 -0.04 0.93 0.60 1jxfA9 LEU 56 HD23 -1.31 -0.02 -0.16 -0.04 0.89 -0.64 1jxfA9 SER 57 H 0.07 0.24 -0.85 -0.55 8.46 7.38 1jxfA9 SER 57 HA -0.14 0.02 0.70 -0.75 4.49 4.33 1jxfA9 SER 57 HB2 -0.12 -0.16 0.23 -0.04 3.95 3.86 1jxfA9 SER 57 HB3 0.06 0.13 0.26 -0.04 3.93 4.33 1jxfA9 HIS 58 H -0.86 0.50 0.28 -0.55 8.41 7.79 1jxfA9 HIS 58 HA -0.23 0.12 0.98 -0.75 4.63 4.75 1jxfA9 HIS 58 HB2 -0.95 -0.11 0.02 -0.04 3.26 2.18 1jxfA9 HIS 58 HB3 -0.24 0.12 0.01 -0.04 3.20 3.05 1jxfA9 HIS 58 HD2 -0.16 0.30 -0.09 -0.04 6.97 6.97 1jxfA9 HIS 58 HE1 -1.33 -0.03 -0.11 -0.04 7.75 6.24 1jxfA9 LYS 59 H -0.14 0.17 0.06 -0.55 8.42 7.96 1jxfA9 LYS 59 HA -0.19 -0.02 0.48 -0.75 4.32 3.84 1jxfA9 LYS 59 HB2 -0.04 -0.07 0.20 -0.04 1.87 1.92 1jxfA9 LYS 59 HB3 -0.03 0.09 0.05 -0.04 1.79 1.86 1jxfA9 LYS 59 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.37 1jxfA9 LYS 59 HG3 -0.12 -0.02 -0.13 -0.04 1.46 1.15 1jxfA9 LYS 59 HD2 -0.07 0.05 -0.05 -0.04 1.69 1.58 1jxfA9 LYS 59 HD3 -0.05 -0.00 0.05 -0.04 1.68 1.64 1jxfA9 LYS 59 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1jxfA9 LYS 59 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1jxfA9 GLY 60 H 0.02 0.03 0.08 -0.55 8.43 8.02 1jxfA9 GLY 60 HA2 0.15 0.03 0.28 -0.51 4.01 3.97 1jxfA9 GLY 60 HA3 0.38 0.01 0.26 -0.51 4.01 4.15 1jxfA9 LEU 61 H 0.31 0.08 -0.04 -0.55 8.37 8.17 1jxfA9 LEU 61 HA 0.22 0.06 0.36 -0.75 4.35 4.23 1jxfA9 LEU 61 HB2 0.19 0.05 -0.51 -0.04 1.64 1.33 1jxfA9 LEU 61 HB3 0.39 -0.04 0.05 -0.04 1.64 1.99 1jxfA9 LEU 61 HG 0.25 -0.01 -0.03 -0.04 1.64 1.81 1jxfA9 LEU 61 HD13 0.07 0.03 0.03 -0.04 0.93 1.02 1jxfA9 LEU 61 HD23 0.29 -0.02 -0.03 -0.04 0.89 1.09 1jxfA9 ALA 62 H 0.19 0.18 0.13 -0.55 8.40 8.35 1jxfA9 ALA 62 HA 0.18 0.13 0.76 -0.75 4.34 4.65 1jxfA9 ALA 62 HB3 -0.04 0.02 0.12 -0.04 1.41 1.46 1jxfA9 PHE 63 H 0.27 0.13 0.17 -0.55 8.34 8.36 1jxfA9 PHE 63 HA 0.02 0.19 0.78 -0.75 4.62 4.85 1jxfA9 PHE 63 HB2 0.00 -0.00 0.04 -0.04 3.15 3.15 1jxfA9 PHE 63 HB3 0.01 0.02 0.16 -0.04 3.06 3.20 1jxfA9 PHE 63 HD2 0.01 -0.05 -0.41 -0.04 7.28 6.79 1jxfA9 PHE 63 HE2 0.02 -0.01 -0.11 -0.04 7.38 7.23 1jxfA9 PHE 63 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.24 1jxfA9 ALA 64 H 0.07 0.13 0.07 -0.55 8.40 8.13 1jxfA9 ALA 64 HA 0.05 0.23 0.87 -0.75 4.34 4.74 1jxfA9 ALA 64 HB3 0.04 -0.00 -0.02 -0.04 1.41 1.38 1jxfA9 ALA 65 H 0.02 0.18 0.08 -0.55 8.40 8.14 1jxfA9 ALA 65 HA 0.02 0.30 0.69 -0.75 4.34 4.59 1jxfA9 ALA 65 HB3 0.01 0.05 0.23 -0.04 1.41 1.66 1jxfA9 GLY 66 H 0.00 0.28 0.15 -0.55 8.43 8.31 1jxfA9 GLY 66 HA2 -0.00 0.09 0.47 -0.51 4.01 4.06 1jxfA9 GLY 66 HA3 -0.00 -0.01 0.26 -0.51 4.01 3.75 1jxfA9 GLU 67 H -0.02 0.09 0.15 -0.55 8.60 8.28 1jxfA9 GLU 67 HA -0.05 0.12 0.59 -0.75 4.29 4.20 1jxfA9 GLU 67 HB2 -0.09 -0.04 0.16 -0.04 2.09 2.08 1jxfA9 GLU 67 HB3 -0.15 0.04 0.06 -0.04 1.99 1.90 1jxfA9 GLU 67 HG2 -0.04 0.03 -0.01 -0.04 2.34 2.27 1jxfA9 GLU 67 HG3 -0.03 -0.05 0.07 -0.04 2.34 2.29 1jxfA9 SER 68 H -0.08 0.22 0.24 -0.55 8.46 8.30 1jxfA9 SER 68 HA 0.01 0.23 1.10 -0.75 4.49 5.07 1jxfA9 SER 68 HB2 0.08 -0.13 -0.18 -0.04 3.95 3.67 1jxfA9 SER 68 HB3 0.03 -0.09 -0.12 -0.04 3.93 3.72 1jxfA9 PHE 69 H 0.25 0.22 0.25 -0.55 8.34 8.50 1jxfA9 PHE 69 HA -0.03 0.08 0.55 -0.75 4.62 4.46 1jxfA9 PHE 69 HB2 0.13 -0.00 0.12 -0.04 3.15 3.36 1jxfA9 PHE 69 HB3 -0.82 0.10 0.08 -0.04 3.06 2.37 1jxfA9 PHE 69 HD2 0.01 0.02 0.06 -0.04 7.28 7.33 1jxfA9 PHE 69 HE2 0.06 0.03 -0.02 -0.04 7.38 7.41 1jxfA9 PHE 69 HZ 0.07 -0.22 -0.11 -0.04 7.32 7.02 1jxfA9 THR 70 H -0.04 0.25 0.23 -0.55 8.28 8.18 1jxfA9 THR 70 HA 0.19 0.42 0.88 -0.75 4.39 5.12 1jxfA9 THR 70 HB 0.03 -0.04 -0.03 -0.04 4.32 4.24 1jxfA9 THR 70 HG23 -0.03 0.03 -0.05 -0.04 1.22 1.13 1jxfA9 SER 71 H 0.06 0.34 0.31 -0.55 8.46 8.63 1jxfA9 SER 71 HA 0.20 0.21 0.79 -0.75 4.49 4.94 1jxfA9 SER 71 HB2 0.74 0.20 -0.11 -0.04 3.95 4.74 1jxfA9 SER 71 HB3 0.78 -0.07 -0.06 -0.04 3.93 4.54 1jxfA9 THR 72 H 0.12 0.21 0.09 -0.55 8.28 8.15 1jxfA9 THR 72 HA 0.06 0.15 0.74 -0.75 4.39 4.58 1jxfA9 THR 72 HB 0.03 -0.01 0.16 -0.04 4.32 4.46 1jxfA9 THR 72 HG23 0.03 -0.03 -0.04 -0.04 1.22 1.14 1jxfA9 PHE 73 H 0.17 0.52 0.24 -0.55 8.34 8.72 1jxfA9 PHE 73 HA -0.14 0.14 0.70 -0.75 4.62 4.56 1jxfA9 PHE 73 HB2 -0.03 0.21 -0.03 -0.04 3.15 3.25 1jxfA9 PHE 73 HB3 -0.01 -0.01 0.10 -0.04 3.06 3.10 1jxfA9 PHE 73 HD2 -0.05 -0.07 -0.60 -0.04 7.28 6.52 1jxfA9 PHE 73 HE2 0.17 0.03 -0.19 -0.04 7.38 7.35 1jxfA9 PHE 73 HZ 0.20 0.06 -0.17 -0.04 7.32 7.36 1jxfA9 THR 74 H 0.06 0.13 -0.51 -0.55 8.28 7.42 1jxfA9 THR 74 HA 0.06 -0.08 0.56 -0.75 4.39 4.18 1jxfA9 THR 74 HB 0.03 0.04 -0.02 -0.04 4.32 4.33 1jxfA9 THR 74 HG23 0.03 0.03 -0.02 -0.04 1.22 1.22 1jxfA9 GLU 75 H 0.05 0.04 -0.01 -0.55 8.60 8.14 1jxfA9 GLU 75 HA 0.04 0.12 0.32 -0.75 4.29 4.01 1jxfA9 GLU 75 HB2 0.09 -0.05 0.10 -0.04 2.09 2.18 1jxfA9 GLU 75 HB3 0.14 -0.04 -0.07 -0.04 1.99 1.98 1jxfA9 GLU 75 HG2 0.03 -0.07 -0.03 -0.04 2.34 2.22 1jxfA9 GLU 75 HG3 0.02 0.14 -0.01 -0.04 2.34 2.45 1jxfA9 PRO 76 HA 0.02 0.03 0.42 -0.51 4.44 4.41 1jxfA9 PRO 76 HB2 -0.00 0.07 0.11 -0.04 2.28 2.41 1jxfA9 PRO 76 HB3 0.01 -0.17 -0.03 -0.04 2.02 1.79 1jxfA9 PRO 76 HG2 -0.00 0.01 0.13 -0.04 2.03 2.13 1jxfA9 PRO 76 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1jxfA9 PRO 76 HD2 0.01 0.02 0.15 -0.04 3.68 3.82 1jxfA9 PRO 76 HD3 0.02 0.16 0.17 -0.04 3.65 3.97 1jxfA9 GLY 77 H -0.02 0.15 0.18 -0.55 8.43 8.19 1jxfA9 GLY 77 HA2 -0.12 0.18 0.56 -0.51 4.01 4.12 1jxfA9 GLY 77 HA3 -0.25 -0.10 0.24 -0.51 4.01 3.39 1jxfA9 THR 78 H -0.44 0.14 -0.02 -0.55 8.28 7.42 1jxfA9 THR 78 HA -0.12 0.30 0.81 -0.75 4.39 4.62 1jxfA9 THR 78 HB -0.09 0.01 -0.16 -0.04 4.32 4.04 1jxfA9 THR 78 HG23 -0.12 -0.00 0.09 -0.04 1.22 1.15 1jxfA9 TYR 79 H 0.02 0.20 0.08 -0.55 8.29 8.04 1jxfA9 TYR 79 HA -0.15 0.09 0.87 -0.75 4.56 4.61 1jxfA9 TYR 79 HB2 -0.66 0.01 -0.01 -0.04 3.06 2.36 1jxfA9 TYR 79 HB3 -1.74 0.05 -0.14 -0.04 2.98 1.10 1jxfA9 TYR 79 HD2 -0.51 0.01 -0.16 -0.04 7.15 6.45 1jxfA9 TYR 79 HE2 -0.22 0.07 -0.14 -0.04 6.85 6.51 1jxfA9 THR 80 H 0.24 0.16 0.10 -0.55 8.28 8.24 1jxfA9 THR 80 HA 0.23 0.42 1.19 -0.75 4.39 5.48 1jxfA9 THR 80 HB 0.08 0.04 0.22 -0.04 4.32 4.63 1jxfA9 THR 80 HG23 0.04 0.01 -0.05 -0.04 1.22 1.17 1jxfA9 TYR 81 H -0.13 0.56 0.23 -0.55 8.29 8.40 1jxfA9 TYR 81 HA -0.78 0.30 0.95 -0.75 4.56 4.28 1jxfA9 TYR 81 HB2 -1.11 -0.02 -0.25 -0.04 3.06 1.64 1jxfA9 TYR 81 HB3 -2.72 -0.05 -0.29 -0.04 2.98 -0.12 1jxfA9 TYR 81 HD2 -0.19 0.01 -0.24 -0.04 7.15 6.69 1jxfA9 TYR 81 HE2 0.40 0.04 -0.31 -0.04 6.85 6.93 1jxfA9 TYR 82 H -0.82 0.43 0.24 -0.55 8.29 7.59 1jxfA9 TYR 82 HA -0.66 0.13 0.77 -0.75 4.56 4.05 1jxfA9 TYR 82 HB2 -0.01 0.17 0.29 -0.04 3.06 3.47 1jxfA9 TYR 82 HB3 -0.21 -0.11 0.11 -0.04 2.98 2.73 1jxfA9 TYR 82 HD2 -0.07 -0.03 -0.36 -0.04 7.15 6.64 1jxfA9 TYR 82 HE2 -0.03 -0.04 -0.03 -0.04 6.85 6.71 1jxfA9 CYS 83 H 0.46 0.41 0.16 -0.55 8.50 8.98 1jxfA9 CYS 83 HA 0.23 0.18 0.60 -0.75 4.58 4.84 1jxfA9 CYS 83 HB2 0.38 0.13 0.13 -0.04 2.97 3.57 1jxfA9 CYS 83 HB3 -0.01 -0.35 -0.08 -0.04 2.97 2.48 1jxfA9 GLU 84 H 0.00 0.13 0.15 -0.55 8.60 8.34 1jxfA9 GLU 84 HA 0.06 0.12 0.38 -0.75 4.29 4.09 1jxfA9 GLU 84 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.14 1jxfA9 GLU 84 HB3 -0.05 0.04 0.01 -0.04 1.99 1.95 1jxfA9 GLU 84 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 1jxfA9 GLU 84 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.30 1jxfA9 PRO 85 HA -0.10 0.16 0.55 -0.51 4.44 4.54 1jxfA9 PRO 85 HB2 -0.28 0.06 -0.02 -0.04 2.28 2.00 1jxfA9 PRO 85 HB3 -0.15 0.05 0.07 -0.04 2.02 1.96 1jxfA9 PRO 85 HG2 -1.07 0.07 0.09 -0.04 2.03 1.08 1jxfA9 PRO 85 HG3 -0.28 0.11 0.07 -0.04 2.03 1.89 1jxfA9 PRO 85 HD2 -0.30 -0.03 0.08 -0.04 3.68 3.39 1jxfA9 PRO 85 HD3 -0.16 0.11 0.19 -0.04 3.65 3.75 1jxfA9 HIS 86 H -0.59 0.12 -0.17 -0.55 8.41 7.23 1jxfA9 HIS 86 HA -0.01 0.16 0.60 -0.75 4.63 4.63 1jxfA9 HIS 86 HB2 0.07 0.01 0.22 -0.04 3.26 3.52 1jxfA9 HIS 86 HB3 0.02 0.01 0.12 -0.04 3.20 3.31 1jxfA9 HIS 86 HD2 -0.03 0.04 -0.13 -0.04 6.97 6.80 1jxfA9 HIS 86 HE1 -0.35 0.18 0.06 -0.04 7.75 7.59 1jxfA9 ARG 87 H -0.04 0.43 -0.93 -0.55 8.46 7.36 1jxfA9 ARG 87 HA -0.14 0.14 0.63 -0.75 4.34 4.21 1jxfA9 ARG 87 HB2 -0.50 -0.10 0.14 -0.04 1.90 1.39 1jxfA9 ARG 87 HB3 -0.17 0.24 0.12 -0.04 1.80 1.95 1jxfA9 ARG 87 HG2 -0.10 0.15 0.06 -0.04 1.67 1.74 1jxfA9 ARG 87 HG3 -0.09 -0.05 -0.12 -0.04 1.67 1.37 1jxfA9 ARG 87 HD2 -0.21 -0.04 -0.10 -0.04 3.22 2.82 1jxfA9 ARG 87 HD3 -0.15 -0.03 -0.02 -0.04 3.22 2.98 1jxfA9 GLY 88 H -0.01 0.07 -0.43 -0.55 8.43 7.52 1jxfA9 GLY 88 HA2 -0.05 0.17 0.64 -0.51 4.01 4.26 1jxfA9 GLY 88 HA3 -0.04 0.05 0.31 -0.51 4.01 3.82 1jxfA9 ALA 89 H 0.02 0.00 -0.08 -0.55 8.40 7.79 1jxfA9 ALA 89 HA 0.01 0.23 0.86 -0.75 4.34 4.69 1jxfA9 ALA 89 HB3 0.04 0.01 -0.02 -0.04 1.41 1.41 1jxfA9 GLY 90 H 0.06 -0.03 0.16 -0.55 8.43 8.07 1jxfA9 GLY 90 HA2 0.04 0.03 0.26 -0.51 4.01 3.83 1jxfA9 GLY 90 HA3 0.03 0.20 0.79 -0.51 4.01 4.51 1jxfA9 MET 91 H 0.11 0.11 0.16 -0.55 8.47 8.30 1jxfA9 MET 91 HA 0.26 0.18 1.03 -0.75 4.52 5.24 1jxfA9 MET 91 HB2 0.15 -0.05 0.01 -0.04 2.15 2.22 1jxfA9 MET 91 HB3 0.36 -0.06 0.29 -0.04 2.03 2.59 1jxfA9 MET 91 HG2 -0.05 -0.06 0.08 -0.04 2.63 2.55 1jxfA9 MET 91 HG3 -0.06 0.30 -0.04 -0.04 2.56 2.72 1jxfA9 MET 91 HE3 -1.56 -0.06 -0.17 -0.04 2.10 0.27 1jxfA9 VAL 92 H 0.23 0.29 0.22 -0.55 8.24 8.44 1jxfA9 VAL 92 HA -0.37 0.14 0.86 -0.75 4.13 4.02 1jxfA9 VAL 92 HB -0.03 -0.02 -0.06 -0.04 2.12 1.97 1jxfA9 VAL 92 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.82 1jxfA9 VAL 92 HG23 0.05 0.00 -0.24 -0.04 0.95 0.73 1jxfA9 GLY 93 H -0.74 0.30 0.23 -0.55 8.43 7.68 1jxfA9 GLY 93 HA2 -0.35 0.19 0.91 -0.51 4.01 4.26 1jxfA9 GLY 93 HA3 -1.61 0.02 0.35 -0.51 4.01 2.26 1jxfA9 LYS 94 H 0.02 0.74 0.39 -0.55 8.42 9.02 1jxfA9 LYS 94 HA 0.12 0.17 1.11 -0.75 4.32 4.97 1jxfA9 LYS 94 HB2 0.02 -0.06 -0.02 -0.04 1.87 1.78 1jxfA9 LYS 94 HB3 0.06 -0.03 0.08 -0.04 1.79 1.86 1jxfA9 LYS 94 HG2 0.06 0.09 -0.10 -0.04 1.46 1.47 1jxfA9 LYS 94 HG3 0.05 0.00 0.02 -0.04 1.46 1.49 1jxfA9 LYS 94 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 1jxfA9 LYS 94 HD3 0.03 -0.02 -0.07 -0.04 1.68 1.58 1jxfA9 LYS 94 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1jxfA9 LYS 94 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1jxfA9 VAL 95 H 0.22 0.51 0.34 -0.55 8.24 8.76 1jxfA9 VAL 95 HA 0.21 0.24 1.05 -0.75 4.13 4.87 1jxfA9 VAL 95 HB 0.17 -0.11 0.19 -0.04 2.12 2.33 1jxfA9 VAL 95 HG13 -0.60 -0.02 -0.14 -0.04 0.97 0.18 1jxfA9 VAL 95 HG23 0.67 0.03 -0.23 -0.04 0.95 1.38 1jxfA9 VAL 96 H 0.07 0.38 0.19 -0.55 8.24 8.33 1jxfA9 VAL 96 HA -0.01 0.29 0.93 -0.75 4.13 4.59 1jxfA9 VAL 96 HB 0.05 0.02 0.05 -0.04 2.12 2.19 1jxfA9 VAL 96 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 1jxfA9 VAL 96 HG23 0.02 0.00 -0.23 -0.04 0.95 0.70 1jxfA9 VAL 97 H -0.02 0.32 0.15 -0.55 8.24 8.13 1jxfA9 VAL 97 HA 0.06 0.21 0.74 -0.75 4.13 4.39 1jxfA9 VAL 97 HB 0.03 -0.17 0.09 -0.04 2.12 2.03 1jxfA9 VAL 97 HG13 0.08 0.04 -0.18 -0.04 0.97 0.87 1jxfA9 VAL 97 HG23 -0.13 -0.05 -0.13 -0.04 0.95 0.60 1jxfA9 ASP 98 H 0.05 0.42 -0.01 -0.55 8.40 8.30 1jxfA9 ASP 98 HA 0.01 0.21 0.46 -0.75 4.63 4.56 1jxfA9 ASP 98 HB2 0.03 0.20 0.09 -0.04 2.71 2.99 1jxfA9 ASP 98 HB3 0.02 -0.10 0.11 -0.04 2.70 2.69