============================================================================= 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 5.188 -0.713 2.876 -99.200 -91.000 TRP 31 1.040 0.718 1.894 -2.447 -99.200 -91.000 TRP6 31 1.020 -1.564 2.414 -2.259 -99.200 -91.000 HIS 39 0.900 8.486 -5.619 -1.787 -99.200 -91.000 PHE 43 1.000 -4.154 0.256 2.651 -99.200 -91.000 HIS 58 0.900 -4.334 -2.890 -4.887 -99.200 -91.000 PHE 63 1.000 6.041 -12.918 -8.961 -99.200 -91.000 PHE 69 1.000 -1.530 -4.227 -7.147 -99.200 -91.000 PHE 73 1.000 -6.220 6.108 0.077 -99.200 -91.000 TYR 79 0.840 -9.037 2.556 3.933 -99.200 -91.000 TYR 81 0.840 0.708 0.942 2.456 -99.200 -91.000 TYR 82 0.840 -0.346 -6.080 6.916 -99.200 -91.000 HIS 86 0.900 9.516 -8.193 2.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA17 ALA 1 H -0.03 0.00 0.19 -0.55 8.40 8.02 1jxfA17 ALA 1 HA -0.04 -0.07 0.17 -0.75 4.34 3.65 1jxfA17 ALA 1 HB3 -0.04 0.02 0.05 -0.04 1.41 1.39 1jxfA17 ASN 2 H -0.07 0.12 0.10 -0.55 8.53 8.14 1jxfA17 ASN 2 HA -0.10 0.19 1.04 -0.75 4.76 5.13 1jxfA17 ASN 2 HB2 -0.18 0.06 0.09 -0.04 2.88 2.81 1jxfA17 ASN 2 HB3 -0.11 -0.03 0.11 -0.04 2.79 2.71 1jxfA17 ASN 2 HD21 -0.06 0.01 -0.10 -0.04 7.03 6.84 1jxfA17 ASN 2 HD22 -0.04 0.02 -0.07 -0.04 7.74 7.61 1jxfA17 ALA 3 H -0.24 0.36 0.30 -0.55 8.40 8.28 1jxfA17 ALA 3 HA -0.15 0.11 0.69 -0.75 4.34 4.24 1jxfA17 ALA 3 HB3 -0.23 0.02 0.03 -0.04 1.41 1.18 1jxfA17 THR 4 H -0.15 0.17 0.22 -0.55 8.28 7.98 1jxfA17 THR 4 HA -0.28 0.18 0.81 -0.75 4.39 4.34 1jxfA17 THR 4 HB -0.10 -0.00 0.17 -0.04 4.32 4.34 1jxfA17 THR 4 HG23 -0.09 -0.01 -0.13 -0.04 1.22 0.95 1jxfA17 VAL 5 H -0.47 0.61 0.22 -0.55 8.24 8.06 1jxfA17 VAL 5 HA -0.12 0.21 0.92 -0.75 4.13 4.38 1jxfA17 VAL 5 HB -1.17 0.02 -0.03 -0.04 2.12 0.89 1jxfA17 VAL 5 HG13 0.25 -0.02 -0.38 -0.04 0.97 0.79 1jxfA17 VAL 5 HG23 -0.18 0.09 -0.32 -0.04 0.95 0.49 1jxfA17 LYS 6 H -0.00 0.43 0.25 -0.55 8.42 8.54 1jxfA17 LYS 6 HA 0.09 -0.07 0.86 -0.75 4.32 4.45 1jxfA17 LYS 6 HB2 0.01 0.10 0.21 -0.04 1.87 2.15 1jxfA17 LYS 6 HB3 0.01 0.04 0.05 -0.04 1.79 1.84 1jxfA17 LYS 6 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.37 1jxfA17 LYS 6 HG3 -0.04 -0.14 -0.11 -0.04 1.46 1.14 1jxfA17 LYS 6 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 1jxfA17 LYS 6 HD3 -0.01 0.08 0.09 -0.04 1.68 1.80 1jxfA17 LYS 6 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1jxfA17 LYS 6 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1jxfA17 MET 7 H 0.21 0.30 0.18 -0.55 8.47 8.62 1jxfA17 MET 7 HA 0.18 0.06 0.62 -0.75 4.52 4.63 1jxfA17 MET 7 HB2 -0.00 -0.00 0.09 -0.04 2.15 2.20 1jxfA17 MET 7 HB3 0.56 -0.01 0.00 -0.04 2.03 2.54 1jxfA17 MET 7 HG2 0.15 0.14 0.09 -0.04 2.63 2.97 1jxfA17 MET 7 HG3 -0.13 -0.06 0.03 -0.04 2.56 2.36 1jxfA17 MET 7 HE3 0.13 -0.01 -0.06 -0.04 2.10 2.13 1jxfA17 GLY 8 H -0.04 0.39 -0.60 -0.55 8.43 7.63 1jxfA17 GLY 8 HA2 -0.21 -0.15 0.52 -0.51 4.01 3.66 1jxfA17 GLY 8 HA3 -0.19 0.03 0.40 -0.51 4.01 3.75 1jxfA17 SER 9 H -0.09 0.31 0.21 -0.55 8.46 8.35 1jxfA17 SER 9 HA -0.03 0.25 0.92 -0.75 4.49 4.87 1jxfA17 SER 9 HB2 -0.04 -0.13 0.05 -0.04 3.95 3.79 1jxfA17 SER 9 HB3 -0.02 0.06 -0.04 -0.04 3.93 3.89 1jxfA17 ASP 10 H -0.02 0.21 0.07 -0.55 8.40 8.12 1jxfA17 ASP 10 HA -0.03 0.09 0.42 -0.75 4.63 4.37 1jxfA17 ASP 10 HB2 -0.02 -0.01 0.18 -0.04 2.71 2.83 1jxfA17 ASP 10 HB3 -0.02 0.04 0.22 -0.04 2.70 2.90 1jxfA17 SER 11 H -0.03 0.54 -0.05 -0.55 8.46 8.37 1jxfA17 SER 11 HA -0.02 0.20 0.76 -0.75 4.49 4.69 1jxfA17 SER 11 HB2 -0.02 -0.06 -0.34 -0.04 3.95 3.49 1jxfA17 SER 11 HB3 -0.02 -0.08 -0.05 -0.04 3.93 3.75 1jxfA17 GLY 12 H -0.03 -0.01 0.17 -0.55 8.43 8.01 1jxfA17 GLY 12 HA2 -0.03 0.03 0.31 -0.51 4.01 3.82 1jxfA17 GLY 12 HA3 -0.02 0.15 0.64 -0.51 4.01 4.27 1jxfA17 ALA 13 H -0.05 0.18 0.31 -0.55 8.40 8.30 1jxfA17 ALA 13 HA -0.05 0.23 0.74 -0.75 4.34 4.50 1jxfA17 ALA 13 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.28 1jxfA17 LEU 14 H -0.09 0.23 0.10 -0.55 8.37 8.07 1jxfA17 LEU 14 HA -0.18 0.18 1.05 -0.75 4.35 4.64 1jxfA17 LEU 14 HB2 -0.07 0.08 0.07 -0.04 1.64 1.68 1jxfA17 LEU 14 HB3 -0.05 0.05 0.01 -0.04 1.64 1.60 1jxfA17 LEU 14 HG -0.17 -0.01 0.22 -0.04 1.64 1.64 1jxfA17 LEU 14 HD13 -0.77 0.01 0.02 -0.04 0.93 0.14 1jxfA17 LEU 14 HD23 -0.17 -0.01 0.03 -0.04 0.89 0.70 1jxfA17 VAL 15 H -0.22 0.18 0.08 -0.55 8.24 7.74 1jxfA17 VAL 15 HA -0.13 0.22 0.70 -0.75 4.13 4.17 1jxfA17 VAL 15 HB 0.01 0.00 0.05 -0.04 2.12 2.14 1jxfA17 VAL 15 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 1jxfA17 VAL 15 HG23 -0.05 -0.03 -0.28 -0.04 0.95 0.56 1jxfA17 PHE 16 H 0.15 0.22 0.09 -0.55 8.34 8.24 1jxfA17 PHE 16 HA 0.12 0.22 0.93 -0.75 4.62 5.14 1jxfA17 PHE 16 HB2 0.02 0.09 0.10 -0.04 3.15 3.32 1jxfA17 PHE 16 HB3 0.14 0.05 -0.18 -0.04 3.06 3.03 1jxfA17 PHE 16 HD2 0.23 -0.00 -0.21 -0.04 7.28 7.26 1jxfA17 PHE 16 HE2 0.20 0.08 -0.36 -0.04 7.38 7.26 1jxfA17 PHE 16 HZ 0.13 -0.04 -0.30 -0.04 7.32 7.07 1jxfA17 GLU 17 H 0.18 0.71 0.11 -0.55 8.60 9.06 1jxfA17 GLU 17 HA 0.13 -0.12 0.68 -0.75 4.29 4.22 1jxfA17 GLU 17 HB2 0.06 0.01 -0.19 -0.04 2.09 1.93 1jxfA17 GLU 17 HB3 0.04 0.04 -0.01 -0.04 1.99 2.02 1jxfA17 GLU 17 HG2 0.02 -0.01 -0.06 -0.04 2.34 2.25 1jxfA17 GLU 17 HG3 0.04 0.09 -0.08 -0.04 2.34 2.35 1jxfA17 PRO 18 HA 0.07 -0.01 0.47 -0.51 4.44 4.47 1jxfA17 PRO 18 HB2 0.06 0.27 0.03 -0.04 2.28 2.60 1jxfA17 PRO 18 HB3 0.04 -0.01 0.15 -0.04 2.02 2.16 1jxfA17 PRO 18 HG2 0.01 0.01 0.03 -0.04 2.03 2.05 1jxfA17 PRO 18 HG3 -0.00 0.01 0.14 -0.04 2.03 2.14 1jxfA17 PRO 18 HD2 -0.02 0.06 0.35 -0.04 3.68 4.03 1jxfA17 PRO 18 HD3 -0.01 0.12 0.42 -0.04 3.65 4.14 1jxfA17 SER 19 H 0.10 0.11 0.23 -0.55 8.46 8.36 1jxfA17 SER 19 HA 0.18 0.08 0.31 -0.75 4.49 4.30 1jxfA17 SER 19 HB2 0.08 0.01 0.16 -0.04 3.95 4.16 1jxfA17 SER 19 HB3 0.10 0.10 0.27 -0.04 3.93 4.36 1jxfA17 THR 20 H 0.09 0.05 -0.20 -0.55 8.28 7.67 1jxfA17 THR 20 HA 0.14 0.54 0.97 -0.75 4.39 5.30 1jxfA17 THR 20 HB 0.07 -0.06 -0.02 -0.04 4.32 4.26 1jxfA17 THR 20 HG23 0.08 -0.01 -0.08 -0.04 1.22 1.18 1jxfA17 VAL 21 H 0.14 0.36 0.26 -0.55 8.24 8.45 1jxfA17 VAL 21 HA 0.06 0.13 0.76 -0.75 4.13 4.33 1jxfA17 VAL 21 HB 0.02 -0.02 0.04 -0.04 2.12 2.12 1jxfA17 VAL 21 HG13 0.07 0.09 -0.46 -0.04 0.97 0.63 1jxfA17 VAL 21 HG23 0.12 -0.04 -0.15 -0.04 0.95 0.85 1jxfA17 THR 22 H 0.05 0.19 0.08 -0.55 8.28 8.05 1jxfA17 THR 22 HA 0.09 0.41 1.04 -0.75 4.39 5.18 1jxfA17 THR 22 HB 0.04 -0.05 0.12 -0.04 4.32 4.39 1jxfA17 THR 22 HG23 0.04 0.01 -0.10 -0.04 1.22 1.13 1jxfA17 ILE 23 H 0.14 0.31 0.17 -0.55 8.25 8.32 1jxfA17 ILE 23 HA 0.03 0.21 0.94 -0.75 4.18 4.59 1jxfA17 ILE 23 HB -0.02 -0.11 0.17 -0.04 1.89 1.89 1jxfA17 ILE 23 HG12 0.06 -0.02 -0.09 -0.04 1.49 1.39 1jxfA17 ILE 23 HG13 0.32 0.05 0.01 -0.04 1.21 1.54 1jxfA17 ILE 23 HG23 -0.05 0.02 -0.15 -0.04 0.93 0.71 1jxfA17 ILE 23 HD13 0.07 -0.03 -0.06 -0.04 0.88 0.82 1jxfA17 LYS 24 H 0.02 0.08 0.15 -0.55 8.42 8.12 1jxfA17 LYS 24 HA 0.04 0.15 0.56 -0.75 4.32 4.31 1jxfA17 LYS 24 HB2 0.02 -0.01 0.03 -0.04 1.87 1.86 1jxfA17 LYS 24 HB3 0.02 0.01 0.12 -0.04 1.79 1.90 1jxfA17 LYS 24 HG2 0.02 0.04 -0.01 -0.04 1.46 1.47 1jxfA17 LYS 24 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 1jxfA17 LYS 24 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 1jxfA17 LYS 24 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1jxfA17 LYS 24 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1jxfA17 LYS 24 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1jxfA17 ALA 25 H 0.04 0.22 0.15 -0.55 8.40 8.26 1jxfA17 ALA 25 HA 0.09 0.35 0.96 -0.75 4.34 4.99 1jxfA17 ALA 25 HB3 0.04 0.01 0.13 -0.04 1.41 1.54 1jxfA17 GLY 26 H 0.10 0.50 -0.01 -0.55 8.43 8.48 1jxfA17 GLY 26 HA2 0.05 -0.10 0.13 -0.51 4.01 3.58 1jxfA17 GLY 26 HA3 0.03 0.21 0.84 -0.51 4.01 4.58 1jxfA17 GLU 27 H 0.06 0.10 -0.09 -0.55 8.60 8.13 1jxfA17 GLU 27 HA -0.02 0.25 0.73 -0.75 4.29 4.49 1jxfA17 GLU 27 HB2 -0.01 -0.06 -0.04 -0.04 2.09 1.94 1jxfA17 GLU 27 HB3 -0.08 0.03 -0.00 -0.04 1.99 1.89 1jxfA17 GLU 27 HG2 -0.10 0.05 0.21 -0.04 2.34 2.46 1jxfA17 GLU 27 HG3 -0.05 0.04 0.17 -0.04 2.34 2.46 1jxfA17 GLU 28 H -0.11 0.19 0.22 -0.55 8.60 8.35 1jxfA17 GLU 28 HA -0.15 0.40 1.20 -0.75 4.29 4.99 1jxfA17 GLU 28 HB2 -0.03 -0.01 -0.06 -0.04 2.09 1.94 1jxfA17 GLU 28 HB3 -0.07 -0.06 0.03 -0.04 1.99 1.85 1jxfA17 GLU 28 HG2 0.00 -0.04 -0.08 -0.04 2.34 2.18 1jxfA17 GLU 28 HG3 -0.02 -0.07 0.21 -0.04 2.34 2.42 1jxfA17 VAL 29 H -0.23 0.39 0.25 -0.55 8.24 8.10 1jxfA17 VAL 29 HA -0.45 0.15 1.09 -0.75 4.13 4.17 1jxfA17 VAL 29 HB -0.75 -0.05 -0.00 -0.04 2.12 1.27 1jxfA17 VAL 29 HG13 -1.63 0.06 -0.24 -0.04 0.97 -0.87 1jxfA17 VAL 29 HG23 -1.05 -0.03 -0.23 -0.04 0.95 -0.40 1jxfA17 LYS 30 H -0.36 0.39 0.18 -0.55 8.42 8.08 1jxfA17 LYS 30 HA 0.06 0.45 0.96 -0.75 4.32 5.04 1jxfA17 LYS 30 HB2 -0.05 -0.04 -0.04 -0.04 1.87 1.70 1jxfA17 LYS 30 HB3 -0.13 -0.07 -0.02 -0.04 1.79 1.53 1jxfA17 LYS 30 HG2 -0.01 -0.01 -0.33 -0.04 1.46 1.06 1jxfA17 LYS 30 HG3 0.03 0.13 -0.05 -0.04 1.46 1.54 1jxfA17 LYS 30 HD2 -0.05 -0.06 -0.14 -0.04 1.69 1.40 1jxfA17 LYS 30 HD3 -0.02 0.02 -0.13 -0.04 1.68 1.51 1jxfA17 LYS 30 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1jxfA17 LYS 30 HE3 -0.00 0.06 -0.07 -0.04 2.99 2.94 1jxfA17 TRP 31 H 0.26 0.40 0.20 -0.55 7.97 8.29 1jxfA17 TRP 31 HA -0.02 0.40 1.01 -0.75 4.62 5.26 1jxfA17 TRP 31 HB2 -0.01 -0.11 0.05 -0.04 3.23 3.12 1jxfA17 TRP 31 HB3 0.02 0.02 -0.04 -0.04 3.23 3.19 1jxfA17 TRP 31 HD1 0.08 -0.05 -0.06 -0.04 7.22 7.15 1jxfA17 TRP 31 HE1 -0.57 -0.03 -0.21 -0.04 10.20 9.35 1jxfA17 TRP 31 HE3 -0.10 -0.02 -0.39 -0.04 7.59 7.04 1jxfA17 TRP 31 HZ2 -0.35 -0.03 -0.21 -0.04 7.44 6.80 1jxfA17 TRP 31 HZ3 -0.00 -0.03 -0.15 -0.04 7.13 6.91 1jxfA17 TRP 31 HH2 0.36 -0.07 -0.18 -0.04 7.19 7.26 1jxfA17 VAL 32 H 0.08 0.21 0.04 -0.55 8.24 8.02 1jxfA17 VAL 32 HA 0.03 0.16 0.67 -0.75 4.13 4.24 1jxfA17 VAL 32 HB 0.01 -0.08 0.05 -0.04 2.12 2.06 1jxfA17 VAL 32 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 1jxfA17 VAL 32 HG23 -0.02 -0.00 -0.15 -0.04 0.95 0.73 1jxfA17 ASN 33 H 0.00 0.26 0.14 -0.55 8.53 8.38 1jxfA17 ASN 33 HA 0.02 0.08 0.55 -0.75 4.76 4.65 1jxfA17 ASN 33 HB2 -0.04 0.27 0.26 -0.04 2.88 3.32 1jxfA17 ASN 33 HB3 -0.02 -0.27 0.29 -0.04 2.79 2.75 1jxfA17 ASN 33 HD21 -0.06 0.02 0.06 -0.04 7.03 7.01 1jxfA17 ASN 33 HD22 -0.01 -0.15 -0.03 -0.04 7.74 7.51 1jxfA17 ASN 34 H -0.05 0.18 0.11 -0.55 8.53 8.22 1jxfA17 ASN 34 HA -0.04 0.15 0.66 -0.75 4.76 4.78 1jxfA17 ASN 34 HB2 -0.12 0.02 -0.23 -0.04 2.88 2.50 1jxfA17 ASN 34 HB3 -0.22 0.24 -0.03 -0.04 2.79 2.74 1jxfA17 ASN 34 HD21 -0.04 0.05 -0.30 -0.04 7.03 6.69 1jxfA17 ASN 34 HD22 -0.04 -0.07 -0.49 -0.04 7.74 7.09 1jxfA17 LYS 35 H -0.05 0.07 0.04 -0.55 8.42 7.93 1jxfA17 LYS 35 HA 0.00 0.10 0.50 -0.75 4.32 4.16 1jxfA17 LYS 35 HB2 -0.02 0.01 0.05 -0.04 1.87 1.87 1jxfA17 LYS 35 HB3 -0.00 -0.05 0.11 -0.04 1.79 1.80 1jxfA17 LYS 35 HG2 -0.02 -0.01 -0.08 -0.04 1.46 1.31 1jxfA17 LYS 35 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.43 1jxfA17 LYS 35 HD2 -0.00 -0.08 0.05 -0.04 1.69 1.62 1jxfA17 LYS 35 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.61 1jxfA17 LYS 35 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1jxfA17 LYS 35 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1jxfA17 LEU 36 H 0.02 0.09 0.12 -0.55 8.37 8.06 1jxfA17 LEU 36 HA 0.04 0.03 0.30 -0.75 4.35 3.96 1jxfA17 LEU 36 HB2 0.35 0.24 0.22 -0.04 1.64 2.41 1jxfA17 LEU 36 HB3 0.12 -0.01 0.12 -0.04 1.64 1.84 1jxfA17 LEU 36 HG 0.02 -0.05 -0.20 -0.04 1.64 1.36 1jxfA17 LEU 36 HD13 -0.03 -0.01 -0.40 -0.04 0.93 0.45 1jxfA17 LEU 36 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.67 1jxfA17 SER 37 H 0.00 -0.09 -0.09 -0.55 8.46 7.73 1jxfA17 SER 37 HA -0.05 0.07 0.03 -0.75 4.49 3.78 1jxfA17 SER 37 HB2 -0.09 -0.08 0.03 -0.04 3.95 3.77 1jxfA17 SER 37 HB3 -0.35 0.04 0.00 -0.04 3.93 3.58 1jxfA17 PRO 38 HA -0.38 0.17 0.51 -0.51 4.44 4.22 1jxfA17 PRO 38 HB2 -0.16 -0.11 0.04 -0.04 2.28 2.01 1jxfA17 PRO 38 HB3 -1.10 0.08 0.08 -0.04 2.02 1.04 1jxfA17 PRO 38 HG2 -0.11 -0.00 0.11 -0.04 2.03 1.98 1jxfA17 PRO 38 HG3 -0.29 0.01 0.08 -0.04 2.03 1.79 1jxfA17 PRO 38 HD2 -0.19 0.09 0.26 -0.04 3.68 3.80 1jxfA17 PRO 38 HD3 -0.32 0.09 0.29 -0.04 3.65 3.67 1jxfA17 HIS 39 H -0.01 0.24 0.13 -0.55 8.41 8.23 1jxfA17 HIS 39 HA -0.01 0.15 0.98 -0.75 4.63 5.01 1jxfA17 HIS 39 HB2 -0.02 -0.05 -0.08 -0.04 3.26 3.07 1jxfA17 HIS 39 HB3 0.03 -0.00 0.06 -0.04 3.20 3.25 1jxfA17 HIS 39 HD2 0.07 0.00 0.04 -0.04 6.97 7.04 1jxfA17 HIS 39 HE1 0.07 -0.12 0.04 -0.04 7.75 7.70 1jxfA17 ASN 40 H 0.06 0.07 0.10 -0.55 8.53 8.22 1jxfA17 ASN 40 HA 0.25 0.22 0.75 -0.75 4.76 5.22 1jxfA17 ASN 40 HB2 0.11 0.26 0.02 -0.04 2.88 3.23 1jxfA17 ASN 40 HB3 0.14 -0.07 -0.06 -0.04 2.79 2.75 1jxfA17 ASN 40 HD21 0.05 0.21 -0.11 -0.04 7.03 7.13 1jxfA17 ASN 40 HD22 0.06 -0.12 0.00 -0.04 7.74 7.64 1jxfA17 ILE 41 H 0.01 0.38 0.09 -0.55 8.25 8.18 1jxfA17 ILE 41 HA -0.02 0.20 0.80 -0.75 4.18 4.41 1jxfA17 ILE 41 HB -0.48 -0.02 0.03 -0.04 1.89 1.38 1jxfA17 ILE 41 HG12 -0.07 -0.00 -0.16 -0.04 1.49 1.22 1jxfA17 ILE 41 HG13 0.09 0.23 -0.63 -0.04 1.21 0.85 1jxfA17 ILE 41 HG23 -1.13 -0.02 -0.22 -0.04 0.93 -0.48 1jxfA17 ILE 41 HD13 -0.35 -0.01 -0.15 -0.04 0.88 0.33 1jxfA17 VAL 42 H -0.07 0.41 0.14 -0.55 8.24 8.17 1jxfA17 VAL 42 HA -0.10 -0.04 0.94 -0.75 4.13 4.17 1jxfA17 VAL 42 HB 0.01 -0.01 -0.09 -0.04 2.12 1.99 1jxfA17 VAL 42 HG13 0.01 0.05 -0.21 -0.04 0.97 0.78 1jxfA17 VAL 42 HG23 0.13 0.02 0.02 -0.04 0.95 1.09 1jxfA17 PHE 43 H 0.02 0.17 0.09 -0.55 8.34 8.06 1jxfA17 PHE 43 HA -0.19 0.25 0.74 -0.75 4.62 4.66 1jxfA17 PHE 43 HB2 -0.08 0.08 -0.10 -0.04 3.15 3.01 1jxfA17 PHE 43 HB3 0.04 -0.08 -0.05 -0.04 3.06 2.93 1jxfA17 PHE 43 HD2 -0.06 0.23 -0.47 -0.04 7.28 6.95 1jxfA17 PHE 43 HE2 0.15 0.07 -0.56 -0.04 7.38 7.00 1jxfA17 PHE 43 HZ 0.32 0.03 -0.26 -0.04 7.32 7.37 1jxfA17 ALA 44 H -0.32 0.40 0.18 -0.55 8.40 8.11 1jxfA17 ALA 44 HA 0.04 0.01 0.49 -0.75 4.34 4.12 1jxfA17 ALA 44 HB3 0.08 0.03 0.01 -0.04 1.41 1.49 1jxfA17 ALA 45 H 0.02 0.11 0.13 -0.55 8.40 8.11 1jxfA17 ALA 45 HA -0.06 -0.05 0.23 -0.75 4.34 3.71 1jxfA17 ALA 45 HB3 -0.02 0.01 0.06 -0.04 1.41 1.41 1jxfA17 ASP 46 H -0.06 0.10 0.26 -0.55 8.40 8.16 1jxfA17 ASP 46 HA -0.01 0.20 0.99 -0.75 4.63 5.05 1jxfA17 ASP 46 HB2 0.04 0.11 0.07 -0.04 2.71 2.89 1jxfA17 ASP 46 HB3 0.01 -0.03 0.25 -0.04 2.70 2.89 1jxfA17 GLY 47 H -0.08 0.15 -0.18 -0.55 8.43 7.77 1jxfA17 GLY 47 HA2 -0.08 0.01 0.30 -0.51 4.01 3.74 1jxfA17 GLY 47 HA3 -0.11 0.27 0.90 -0.51 4.01 4.57 1jxfA17 VAL 48 H -0.20 -0.01 -0.02 -0.55 8.24 7.45 1jxfA17 VAL 48 HA -0.24 0.27 0.86 -0.75 4.13 4.27 1jxfA17 VAL 48 HB -0.83 0.03 -0.30 -0.04 2.12 0.98 1jxfA17 VAL 48 HG13 -0.50 0.04 -0.25 -0.04 0.97 0.21 1jxfA17 VAL 48 HG23 -0.58 0.01 -0.05 -0.04 0.95 0.29 1jxfA17 ASP 49 H -0.14 0.14 0.10 -0.55 8.40 7.95 1jxfA17 ASP 49 HA -0.06 0.20 0.55 -0.75 4.63 4.56 1jxfA17 ASP 49 HB2 -0.03 -0.36 0.09 -0.04 2.71 2.38 1jxfA17 ASP 49 HB3 -0.03 0.08 0.15 -0.04 2.70 2.86 1jxfA17 ALA 50 H -0.03 0.24 0.22 -0.55 8.40 8.29 1jxfA17 ALA 50 HA -0.01 0.12 0.42 -0.75 4.34 4.12 1jxfA17 ALA 50 HB3 -0.01 0.05 0.13 -0.04 1.41 1.54 1jxfA17 ASP 51 H -0.01 0.04 -0.21 -0.55 8.40 7.66 1jxfA17 ASP 51 HA -0.01 0.18 0.48 -0.75 4.63 4.53 1jxfA17 ASP 51 HB2 -0.01 -0.09 0.12 -0.04 2.71 2.69 1jxfA17 ASP 51 HB3 -0.00 0.09 0.04 -0.04 2.70 2.79 1jxfA17 THR 52 H 0.00 0.06 -0.05 -0.55 8.28 7.74 1jxfA17 THR 52 HA 0.03 0.09 0.42 -0.75 4.39 4.18 1jxfA17 THR 52 HB 0.01 -0.08 0.15 -0.04 4.32 4.36 1jxfA17 THR 52 HG23 0.17 0.04 -0.14 -0.04 1.22 1.25 1jxfA17 ALA 53 H 0.02 0.26 -0.68 -0.55 8.40 7.46 1jxfA17 ALA 53 HA 0.13 0.07 0.53 -0.75 4.34 4.32 1jxfA17 ALA 53 HB3 0.03 0.03 -0.04 -0.04 1.41 1.39 1jxfA17 ALA 54 H 0.01 0.25 -0.34 -0.55 8.40 7.76 1jxfA17 ALA 54 HA -0.02 0.02 0.50 -0.75 4.34 4.09 1jxfA17 ALA 54 HB3 -0.02 0.03 0.24 -0.04 1.41 1.63 1jxfA17 LYS 55 H -0.03 0.27 -0.01 -0.55 8.42 8.10 1jxfA17 LYS 55 HA -0.11 0.11 0.52 -0.75 4.32 4.08 1jxfA17 LYS 55 HB2 -0.03 -0.04 0.12 -0.04 1.87 1.88 1jxfA17 LYS 55 HB3 -0.03 0.01 0.09 -0.04 1.79 1.82 1jxfA17 LYS 55 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 1jxfA17 LYS 55 HG3 -0.06 0.07 0.07 -0.04 1.46 1.50 1jxfA17 LYS 55 HD2 -0.05 0.04 0.07 -0.04 1.69 1.71 1jxfA17 LYS 55 HD3 -0.04 -0.03 0.04 -0.04 1.68 1.62 1jxfA17 LYS 55 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 1jxfA17 LYS 55 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1jxfA17 LEU 56 H -0.04 0.16 -0.33 -0.55 8.37 7.61 1jxfA17 LEU 56 HA -0.00 -0.03 0.51 -0.75 4.35 4.07 1jxfA17 LEU 56 HB2 -0.09 0.18 0.27 -0.04 1.64 1.96 1jxfA17 LEU 56 HB3 -0.26 -0.06 -0.03 -0.04 1.64 1.25 1jxfA17 LEU 56 HG -0.04 -0.22 0.14 -0.04 1.64 1.47 1jxfA17 LEU 56 HD13 -0.24 -0.04 0.11 -0.04 0.93 0.73 1jxfA17 LEU 56 HD23 -0.55 -0.05 -0.13 -0.04 0.89 0.11 1jxfA17 SER 57 H -0.06 0.16 -0.64 -0.55 8.46 7.37 1jxfA17 SER 57 HA 0.05 -0.03 0.62 -0.75 4.49 4.37 1jxfA17 SER 57 HB2 -0.04 0.17 0.29 -0.04 3.95 4.32 1jxfA17 SER 57 HB3 -0.05 -0.14 0.07 -0.04 3.93 3.76 1jxfA17 HIS 58 H -0.12 0.43 0.40 -0.55 8.41 8.58 1jxfA17 HIS 58 HA -0.36 0.11 0.92 -0.75 4.63 4.56 1jxfA17 HIS 58 HB2 -0.64 0.05 0.25 -0.04 3.26 2.89 1jxfA17 HIS 58 HB3 -1.43 -0.03 0.03 -0.04 3.20 1.73 1jxfA17 HIS 58 HD2 -0.45 0.12 -0.20 -0.04 6.97 6.39 1jxfA17 HIS 58 HE1 -0.05 -0.05 0.20 -0.04 7.75 7.80 1jxfA17 LYS 59 H -0.10 0.16 0.05 -0.55 8.42 7.98 1jxfA17 LYS 59 HA 0.01 0.11 0.59 -0.75 4.32 4.27 1jxfA17 LYS 59 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 1jxfA17 LYS 59 HB3 0.02 0.00 -0.03 -0.04 1.79 1.74 1jxfA17 LYS 59 HG2 0.01 0.01 -0.03 -0.04 1.46 1.40 1jxfA17 LYS 59 HG3 -0.01 0.02 -0.05 -0.04 1.46 1.38 1jxfA17 LYS 59 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1jxfA17 LYS 59 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 1jxfA17 LYS 59 HE2 0.02 0.00 -0.02 -0.04 2.99 2.94 1jxfA17 LYS 59 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1jxfA17 GLY 60 H 0.04 0.04 0.07 -0.55 8.43 8.03 1jxfA17 GLY 60 HA2 0.11 -0.06 0.36 -0.51 4.01 3.91 1jxfA17 GLY 60 HA3 0.17 0.04 0.35 -0.51 4.01 4.06 1jxfA17 LEU 61 H 0.14 -0.02 0.20 -0.55 8.37 8.15 1jxfA17 LEU 61 HA 0.18 0.07 0.29 -0.75 4.35 4.13 1jxfA17 LEU 61 HB2 0.25 -0.04 0.09 -0.04 1.64 1.90 1jxfA17 LEU 61 HB3 0.40 -0.05 0.06 -0.04 1.64 2.01 1jxfA17 LEU 61 HG 0.17 0.01 0.04 -0.04 1.64 1.82 1jxfA17 LEU 61 HD13 0.05 0.00 -0.01 -0.04 0.93 0.93 1jxfA17 LEU 61 HD23 0.09 0.06 0.07 -0.04 0.89 1.07 1jxfA17 ALA 62 H 0.13 0.14 0.09 -0.55 8.40 8.22 1jxfA17 ALA 62 HA 0.17 0.13 0.72 -0.75 4.34 4.61 1jxfA17 ALA 62 HB3 -0.03 0.04 -0.03 -0.04 1.41 1.34 1jxfA17 PHE 63 H 0.26 0.20 0.04 -0.55 8.34 8.28 1jxfA17 PHE 63 HA 0.01 0.19 0.85 -0.75 4.62 4.92 1jxfA17 PHE 63 HB2 0.00 0.01 0.04 -0.04 3.15 3.16 1jxfA17 PHE 63 HB3 0.00 0.03 0.19 -0.04 3.06 3.24 1jxfA17 PHE 63 HD2 0.01 -0.10 -0.33 -0.04 7.28 6.82 1jxfA17 PHE 63 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.27 1jxfA17 PHE 63 HZ 0.00 0.02 -0.02 -0.04 7.32 7.29 1jxfA17 ALA 64 H 0.03 0.24 -0.08 -0.55 8.40 8.05 1jxfA17 ALA 64 HA 0.04 0.18 0.79 -0.75 4.34 4.60 1jxfA17 ALA 64 HB3 0.01 0.02 -0.03 -0.04 1.41 1.38 1jxfA17 ALA 65 H 0.01 0.21 0.02 -0.55 8.40 8.09 1jxfA17 ALA 65 HA -0.01 0.23 0.69 -0.75 4.34 4.49 1jxfA17 ALA 65 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 1jxfA17 GLY 66 H -0.02 0.27 0.02 -0.55 8.43 8.16 1jxfA17 GLY 66 HA2 -0.01 0.07 0.38 -0.51 4.01 3.94 1jxfA17 GLY 66 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 1jxfA17 GLU 67 H -0.03 0.04 0.04 -0.55 8.60 8.09 1jxfA17 GLU 67 HA -0.04 0.12 0.55 -0.75 4.29 4.17 1jxfA17 GLU 67 HB2 -0.09 -0.01 0.11 -0.04 2.09 2.05 1jxfA17 GLU 67 HB3 -0.12 0.07 0.03 -0.04 1.99 1.94 1jxfA17 GLU 67 HG2 -0.03 -0.02 -0.05 -0.04 2.34 2.20 1jxfA17 GLU 67 HG3 -0.03 -0.04 0.00 -0.04 2.34 2.23 1jxfA17 SER 68 H -0.05 0.20 0.24 -0.55 8.46 8.31 1jxfA17 SER 68 HA -0.03 0.25 1.07 -0.75 4.49 5.03 1jxfA17 SER 68 HB2 0.01 -0.09 0.07 -0.04 3.95 3.90 1jxfA17 SER 68 HB3 0.05 -0.04 0.02 -0.04 3.93 3.92 1jxfA17 PHE 69 H 0.15 0.23 0.23 -0.55 8.34 8.40 1jxfA17 PHE 69 HA 0.03 0.11 0.62 -0.75 4.62 4.62 1jxfA17 PHE 69 HB2 -0.15 -0.02 0.12 -0.04 3.15 3.05 1jxfA17 PHE 69 HB3 -0.71 0.10 0.01 -0.04 3.06 2.42 1jxfA17 PHE 69 HD2 -0.06 -0.01 0.04 -0.04 7.28 7.21 1jxfA17 PHE 69 HE2 0.09 -0.03 -0.02 -0.04 7.38 7.38 1jxfA17 PHE 69 HZ 0.10 0.34 -0.00 -0.04 7.32 7.73 1jxfA17 THR 70 H 0.40 0.26 0.23 -0.55 8.28 8.63 1jxfA17 THR 70 HA 0.25 0.33 0.86 -0.75 4.39 5.08 1jxfA17 THR 70 HB 0.13 -0.02 -0.05 -0.04 4.32 4.34 1jxfA17 THR 70 HG23 0.09 0.04 -0.23 -0.04 1.22 1.07 1jxfA17 SER 71 H 0.21 0.24 0.30 -0.55 8.46 8.66 1jxfA17 SER 71 HA 0.21 0.25 0.84 -0.75 4.49 5.04 1jxfA17 SER 71 HB2 0.29 0.07 0.16 -0.04 3.95 4.42 1jxfA17 SER 71 HB3 0.56 0.07 -0.18 -0.04 3.93 4.34 1jxfA17 THR 72 H 0.11 0.23 0.14 -0.55 8.28 8.21 1jxfA17 THR 72 HA 0.07 0.32 1.03 -0.75 4.39 5.06 1jxfA17 THR 72 HB 0.04 -0.04 0.11 -0.04 4.32 4.39 1jxfA17 THR 72 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 1jxfA17 PHE 73 H 0.17 0.87 0.14 -0.55 8.34 8.97 1jxfA17 PHE 73 HA -0.18 0.21 0.78 -0.75 4.62 4.69 1jxfA17 PHE 73 HB2 -0.04 0.01 0.05 -0.04 3.15 3.13 1jxfA17 PHE 73 HB3 -0.03 0.04 0.18 -0.04 3.06 3.20 1jxfA17 PHE 73 HD2 -0.09 -0.03 -0.56 -0.04 7.28 6.56 1jxfA17 PHE 73 HE2 0.08 0.03 -0.18 -0.04 7.38 7.26 1jxfA17 PHE 73 HZ 0.28 0.05 -0.17 -0.04 7.32 7.44 1jxfA17 THR 74 H 0.07 0.20 -0.40 -0.55 8.28 7.60 1jxfA17 THR 74 HA 0.06 0.06 0.39 -0.75 4.39 4.15 1jxfA17 THR 74 HB 0.04 -0.03 0.08 -0.04 4.32 4.37 1jxfA17 THR 74 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 1jxfA17 GLU 75 H 0.06 0.04 -0.02 -0.55 8.60 8.14 1jxfA17 GLU 75 HA 0.03 0.16 0.41 -0.75 4.29 4.14 1jxfA17 GLU 75 HB2 0.09 -0.06 0.10 -0.04 2.09 2.18 1jxfA17 GLU 75 HB3 0.04 0.01 -0.12 -0.04 1.99 1.88 1jxfA17 GLU 75 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.29 1jxfA17 GLU 75 HG3 0.01 0.10 0.01 -0.04 2.34 2.42 1jxfA17 PRO 76 HA 0.03 -0.01 0.43 -0.51 4.44 4.38 1jxfA17 PRO 76 HB2 0.00 0.08 0.06 -0.04 2.28 2.39 1jxfA17 PRO 76 HB3 0.02 -0.11 -0.05 -0.04 2.02 1.84 1jxfA17 PRO 76 HG2 0.00 0.01 0.14 -0.04 2.03 2.14 1jxfA17 PRO 76 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 1jxfA17 PRO 76 HD2 0.01 0.01 0.18 -0.04 3.68 3.84 1jxfA17 PRO 76 HD3 0.02 0.27 0.30 -0.04 3.65 4.20 1jxfA17 GLY 77 H 0.01 0.14 0.19 -0.55 8.43 8.22 1jxfA17 GLY 77 HA2 -0.08 0.19 0.55 -0.51 4.01 4.15 1jxfA17 GLY 77 HA3 -0.20 -0.06 0.22 -0.51 4.01 3.46 1jxfA17 THR 78 H -0.29 0.17 -0.10 -0.55 8.28 7.51 1jxfA17 THR 78 HA -0.03 0.32 0.94 -0.75 4.39 4.86 1jxfA17 THR 78 HB -0.08 -0.02 0.15 -0.04 4.32 4.33 1jxfA17 THR 78 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 1jxfA17 TYR 79 H 0.11 0.16 0.00 -0.55 8.29 8.02 1jxfA17 TYR 79 HA -0.17 0.04 0.60 -0.75 4.56 4.27 1jxfA17 TYR 79 HB2 -0.68 -0.01 -0.03 -0.04 3.06 2.30 1jxfA17 TYR 79 HB3 -1.84 0.04 -0.16 -0.04 2.98 0.99 1jxfA17 TYR 79 HD2 -0.57 0.03 -0.18 -0.04 7.15 6.38 1jxfA17 TYR 79 HE2 -0.27 0.09 -0.24 -0.04 6.85 6.40 1jxfA17 THR 80 H 0.29 0.19 0.07 -0.55 8.28 8.28 1jxfA17 THR 80 HA 0.28 0.21 0.93 -0.75 4.39 5.06 1jxfA17 THR 80 HB 0.07 -0.00 0.20 -0.04 4.32 4.54 1jxfA17 THR 80 HG23 0.00 0.07 -0.00 -0.04 1.22 1.25 1jxfA17 TYR 81 H -0.12 0.22 0.01 -0.55 8.29 7.85 1jxfA17 TYR 81 HA -0.78 0.34 1.12 -0.75 4.56 4.49 1jxfA17 TYR 81 HB2 -1.07 0.01 -0.29 -0.04 3.06 1.67 1jxfA17 TYR 81 HB3 -3.10 -0.07 -0.29 -0.04 2.98 -0.52 1jxfA17 TYR 81 HD2 -0.31 -0.01 -0.27 -0.04 7.15 6.52 1jxfA17 TYR 81 HE2 0.27 0.04 -0.22 -0.04 6.85 6.90 1jxfA17 TYR 82 H -0.72 0.40 0.30 -0.55 8.29 7.72 1jxfA17 TYR 82 HA -0.43 0.15 0.89 -0.75 4.56 4.41 1jxfA17 TYR 82 HB2 -0.00 0.14 0.22 -0.04 3.06 3.38 1jxfA17 TYR 82 HB3 -0.14 -0.03 0.07 -0.04 2.98 2.84 1jxfA17 TYR 82 HD2 -0.04 -0.01 -0.29 -0.04 7.15 6.77 1jxfA17 TYR 82 HE2 -0.00 -0.04 -0.05 -0.04 6.85 6.71 1jxfA17 CYS 83 H 0.39 0.45 0.15 -0.55 8.50 8.95 1jxfA17 CYS 83 HA 0.26 0.18 0.63 -0.75 4.58 4.89 1jxfA17 CYS 83 HB2 0.27 0.07 0.02 -0.04 2.97 3.29 1jxfA17 CYS 83 HB3 -0.09 -0.11 0.05 -0.04 2.97 2.77 1jxfA17 GLU 84 H 0.04 0.16 0.16 -0.55 8.60 8.40 1jxfA17 GLU 84 HA 0.04 0.07 0.33 -0.75 4.29 3.98 1jxfA17 GLU 84 HB2 0.00 -0.02 0.17 -0.04 2.09 2.20 1jxfA17 GLU 84 HB3 -0.04 0.03 -0.00 -0.04 1.99 1.94 1jxfA17 GLU 84 HG2 0.04 -0.00 0.05 -0.04 2.34 2.38 1jxfA17 GLU 84 HG3 0.07 -0.00 0.02 -0.04 2.34 2.39 1jxfA17 PRO 85 HA -0.12 0.13 0.56 -0.51 4.44 4.50 1jxfA17 PRO 85 HB2 -0.34 0.06 -0.02 -0.04 2.28 1.94 1jxfA17 PRO 85 HB3 -0.18 0.04 0.09 -0.04 2.02 1.92 1jxfA17 PRO 85 HG2 -1.16 0.09 0.10 -0.04 2.03 1.02 1jxfA17 PRO 85 HG3 -0.37 0.14 0.10 -0.04 2.03 1.87 1jxfA17 PRO 85 HD2 -0.32 -0.04 0.02 -0.04 3.68 3.30 1jxfA17 PRO 85 HD3 -0.18 0.08 0.19 -0.04 3.65 3.70 1jxfA17 HIS 86 H -0.54 0.11 -0.22 -0.55 8.41 7.22 1jxfA17 HIS 86 HA -0.00 0.17 0.64 -0.75 4.63 4.68 1jxfA17 HIS 86 HB2 0.08 0.02 0.19 -0.04 3.26 3.52 1jxfA17 HIS 86 HB3 0.03 -0.00 0.09 -0.04 3.20 3.27 1jxfA17 HIS 86 HD2 0.18 0.01 0.04 -0.04 6.97 7.15 1jxfA17 HIS 86 HE1 -0.10 0.06 -0.01 -0.04 7.75 7.66 1jxfA17 ARG 87 H -0.05 0.28 -0.88 -0.55 8.46 7.26 1jxfA17 ARG 87 HA -0.13 0.11 0.49 -0.75 4.34 4.06 1jxfA17 ARG 87 HB2 -0.20 0.25 0.12 -0.04 1.90 2.03 1jxfA17 ARG 87 HB3 -0.17 -0.10 0.08 -0.04 1.80 1.57 1jxfA17 ARG 87 HG2 -1.04 -0.04 0.01 -0.04 1.67 0.56 1jxfA17 ARG 87 HG3 -0.76 -0.04 -0.03 -0.04 1.67 0.80 1jxfA17 ARG 87 HD2 -0.23 0.01 -0.36 -0.04 3.22 2.60 1jxfA17 ARG 87 HD3 -0.42 -0.04 -0.12 -0.04 3.22 2.61 1jxfA17 GLY 88 H -0.05 0.19 -0.09 -0.55 8.43 7.93 1jxfA17 GLY 88 HA2 -0.04 0.19 0.76 -0.51 4.01 4.40 1jxfA17 GLY 88 HA3 -0.04 0.02 0.33 -0.51 4.01 3.81 1jxfA17 ALA 89 H 0.03 0.12 -0.47 -0.55 8.40 7.53 1jxfA17 ALA 89 HA 0.02 0.23 0.92 -0.75 4.34 4.75 1jxfA17 ALA 89 HB3 0.06 -0.01 -0.05 -0.04 1.41 1.38 1jxfA17 GLY 90 H 0.06 -0.02 0.09 -0.55 8.43 8.01 1jxfA17 GLY 90 HA2 0.04 0.02 0.25 -0.51 4.01 3.82 1jxfA17 GLY 90 HA3 0.03 0.20 0.84 -0.51 4.01 4.57 1jxfA17 MET 91 H 0.12 0.14 0.14 -0.55 8.47 8.32 1jxfA17 MET 91 HA 0.21 0.15 0.89 -0.75 4.52 5.02 1jxfA17 MET 91 HB2 0.11 0.00 -0.13 -0.04 2.15 2.09 1jxfA17 MET 91 HB3 0.31 0.01 0.24 -0.04 2.03 2.55 1jxfA17 MET 91 HG2 0.16 -0.03 -0.13 -0.04 2.63 2.59 1jxfA17 MET 91 HG3 -0.06 0.30 -0.09 -0.04 2.56 2.67 1jxfA17 MET 91 HE3 -1.47 -0.02 -0.37 -0.04 2.10 0.20 1jxfA17 VAL 92 H 0.19 0.28 0.20 -0.55 8.24 8.35 1jxfA17 VAL 92 HA -0.34 0.15 0.87 -0.75 4.13 4.05 1jxfA17 VAL 92 HB -0.01 -0.03 -0.03 -0.04 2.12 2.01 1jxfA17 VAL 92 HG13 -0.09 0.08 -0.02 -0.04 0.97 0.90 1jxfA17 VAL 92 HG23 0.10 0.01 -0.16 -0.04 0.95 0.86 1jxfA17 GLY 93 H -0.77 0.42 0.30 -0.55 8.43 7.83 1jxfA17 GLY 93 HA2 -0.23 0.17 0.93 -0.51 4.01 4.37 1jxfA17 GLY 93 HA3 -0.96 0.01 0.34 -0.51 4.01 2.90 1jxfA17 LYS 94 H 0.12 0.81 0.39 -0.55 8.42 9.18 1jxfA17 LYS 94 HA 0.16 0.18 0.92 -0.75 4.32 4.83 1jxfA17 LYS 94 HB2 0.04 -0.05 -0.21 -0.04 1.87 1.61 1jxfA17 LYS 94 HB3 0.09 -0.06 0.01 -0.04 1.79 1.78 1jxfA17 LYS 94 HG2 0.08 0.06 0.02 -0.04 1.46 1.58 1jxfA17 LYS 94 HG3 0.06 0.05 0.10 -0.04 1.46 1.63 1jxfA17 LYS 94 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 1jxfA17 LYS 94 HD3 0.04 -0.05 -0.06 -0.04 1.68 1.57 1jxfA17 LYS 94 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 1jxfA17 LYS 94 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 1jxfA17 VAL 95 H 0.25 0.61 0.32 -0.55 8.24 8.88 1jxfA17 VAL 95 HA 0.26 0.16 1.05 -0.75 4.13 4.85 1jxfA17 VAL 95 HB 0.31 0.03 0.04 -0.04 2.12 2.46 1jxfA17 VAL 95 HG13 -0.40 -0.04 -0.23 -0.04 0.97 0.26 1jxfA17 VAL 95 HG23 0.71 0.01 -0.20 -0.04 0.95 1.42 1jxfA17 VAL 96 H 0.15 0.37 0.23 -0.55 8.24 8.44 1jxfA17 VAL 96 HA 0.03 0.26 1.02 -0.75 4.13 4.69 1jxfA17 VAL 96 HB 0.07 0.07 0.13 -0.04 2.12 2.36 1jxfA17 VAL 96 HG13 0.04 0.01 -0.14 -0.04 0.97 0.84 1jxfA17 VAL 96 HG23 0.05 0.01 -0.11 -0.04 0.95 0.86 1jxfA17 VAL 97 H 0.01 0.43 0.23 -0.55 8.24 8.36 1jxfA17 VAL 97 HA 0.11 0.19 0.79 -0.75 4.13 4.47 1jxfA17 VAL 97 HB 0.02 -0.23 0.17 -0.04 2.12 2.03 1jxfA17 VAL 97 HG13 0.09 0.03 -0.22 -0.04 0.97 0.82 1jxfA17 VAL 97 HG23 -0.23 -0.02 -0.13 -0.04 0.95 0.52 1jxfA17 ASP 98 H 0.07 0.36 -0.05 -0.55 8.40 8.24 1jxfA17 ASP 98 HA 0.03 0.21 0.49 -0.75 4.63 4.60 1jxfA17 ASP 98 HB2 0.04 0.29 0.08 -0.04 2.71 3.08 1jxfA17 ASP 98 HB3 0.03 -0.14 0.11 -0.04 2.70 2.66