============================================================================= 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 5.247 -0.577 2.973 -99.200 -91.000 TRP 31 1.040 1.280 1.384 -2.219 -99.200 -91.000 TRP6 31 1.020 -1.025 1.391 -1.770 -99.200 -91.000 HIS 39 0.900 8.348 -5.276 -1.783 -99.200 -91.000 PHE 43 1.000 -4.573 0.281 2.776 -99.200 -91.000 HIS 58 0.900 -4.304 -3.196 -4.347 -99.200 -91.000 PHE 63 1.000 6.916 -12.763 -8.947 -99.200 -91.000 PHE 69 1.000 -1.136 -4.554 -7.319 -99.200 -91.000 PHE 73 1.000 -7.057 4.802 1.118 -99.200 -91.000 TYR 79 0.840 -9.334 2.674 4.190 -99.200 -91.000 TYR 81 0.840 0.463 1.466 2.886 -99.200 -91.000 TYR 82 0.840 -0.729 -5.883 6.833 -99.200 -91.000 HIS 86 0.900 8.936 -8.340 2.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA31 ALA 1 H -0.03 0.00 -0.08 -0.55 8.40 7.74 1jxfA31 ALA 1 HA -0.03 -0.07 0.24 -0.75 4.34 3.72 1jxfA31 ALA 1 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.39 1jxfA31 ASN 2 H -0.06 0.22 0.15 -0.55 8.53 8.30 1jxfA31 ASN 2 HA -0.08 0.20 0.80 -0.75 4.76 4.93 1jxfA31 ASN 2 HB2 -0.08 -0.05 -0.19 -0.04 2.88 2.52 1jxfA31 ASN 2 HB3 -0.11 0.20 -0.00 -0.04 2.79 2.84 1jxfA31 ASN 2 HD21 -0.04 0.01 -0.21 -0.04 7.03 6.75 1jxfA31 ASN 2 HD22 -0.02 0.03 -0.20 -0.04 7.74 7.52 1jxfA31 ALA 3 H -0.18 0.45 0.26 -0.55 8.40 8.38 1jxfA31 ALA 3 HA -0.14 0.12 0.74 -0.75 4.34 4.31 1jxfA31 ALA 3 HB3 -0.25 0.03 0.01 -0.04 1.41 1.16 1jxfA31 THR 4 H -0.12 0.21 0.18 -0.55 8.28 8.00 1jxfA31 THR 4 HA -0.19 0.10 0.61 -0.75 4.39 4.16 1jxfA31 THR 4 HB -0.08 -0.00 0.15 -0.04 4.32 4.35 1jxfA31 THR 4 HG23 -0.06 -0.00 -0.12 -0.04 1.22 0.99 1jxfA31 VAL 5 H -0.27 0.48 0.24 -0.55 8.24 8.14 1jxfA31 VAL 5 HA -0.06 0.15 0.78 -0.75 4.13 4.23 1jxfA31 VAL 5 HB -0.70 0.00 -0.01 -0.04 2.12 1.37 1jxfA31 VAL 5 HG13 0.23 0.09 -0.32 -0.04 0.97 0.92 1jxfA31 VAL 5 HG23 -0.18 -0.02 -0.45 -0.04 0.95 0.26 1jxfA31 LYS 6 H 0.02 0.42 0.20 -0.55 8.42 8.51 1jxfA31 LYS 6 HA 0.06 0.01 0.84 -0.75 4.32 4.47 1jxfA31 LYS 6 HB2 0.01 0.13 0.00 -0.04 1.87 1.98 1jxfA31 LYS 6 HB3 0.00 -0.04 0.05 -0.04 1.79 1.77 1jxfA31 LYS 6 HG2 0.02 0.35 0.20 -0.04 1.46 1.99 1jxfA31 LYS 6 HG3 0.00 -0.17 -0.34 -0.04 1.46 0.92 1jxfA31 LYS 6 HD2 -0.00 -0.18 -0.12 -0.04 1.69 1.35 1jxfA31 LYS 6 HD3 -0.00 0.05 -0.07 -0.04 1.68 1.62 1jxfA31 LYS 6 HE2 0.01 0.14 0.02 -0.04 2.99 3.11 1jxfA31 LYS 6 HE3 0.00 -0.08 -0.02 -0.04 2.99 2.86 1jxfA31 MET 7 H 0.08 0.46 0.07 -0.55 8.47 8.53 1jxfA31 MET 7 HA -0.13 0.25 0.94 -0.75 4.52 4.83 1jxfA31 MET 7 HB2 0.18 -0.04 -0.07 -0.04 2.15 2.18 1jxfA31 MET 7 HB3 -0.15 -0.05 0.17 -0.04 2.03 1.96 1jxfA31 MET 7 HG2 -0.79 0.09 -0.07 -0.04 2.63 1.82 1jxfA31 MET 7 HG3 0.12 -0.01 -0.16 -0.04 2.56 2.47 1jxfA31 MET 7 HE3 -0.06 -0.02 -0.34 -0.04 2.10 1.63 1jxfA31 GLY 8 H -0.11 0.21 -0.14 -0.55 8.43 7.85 1jxfA31 GLY 8 HA2 -0.12 -0.01 0.65 -0.51 4.01 4.02 1jxfA31 GLY 8 HA3 -0.08 0.15 0.96 -0.51 4.01 4.53 1jxfA31 SER 9 H -0.04 0.18 0.20 -0.55 8.46 8.25 1jxfA31 SER 9 HA -0.01 0.08 0.31 -0.75 4.49 4.11 1jxfA31 SER 9 HB2 -0.01 0.05 0.04 -0.04 3.95 3.99 1jxfA31 SER 9 HB3 -0.02 0.05 0.13 -0.04 3.93 4.05 1jxfA31 ASP 10 H -0.01 0.14 0.09 -0.55 8.40 8.07 1jxfA31 ASP 10 HA -0.01 0.16 0.44 -0.75 4.63 4.47 1jxfA31 ASP 10 HB2 -0.01 -0.01 0.22 -0.04 2.71 2.87 1jxfA31 ASP 10 HB3 -0.01 0.05 0.14 -0.04 2.70 2.84 1jxfA31 SER 11 H -0.01 0.60 -0.30 -0.55 8.46 8.20 1jxfA31 SER 11 HA -0.01 0.19 0.67 -0.75 4.49 4.59 1jxfA31 SER 11 HB2 -0.01 -0.11 -0.31 -0.04 3.95 3.48 1jxfA31 SER 11 HB3 -0.01 0.00 -0.11 -0.04 3.93 3.77 1jxfA31 GLY 12 H -0.02 0.02 -0.00 -0.55 8.43 7.89 1jxfA31 GLY 12 HA2 -0.02 0.02 0.24 -0.51 4.01 3.74 1jxfA31 GLY 12 HA3 -0.02 0.15 0.54 -0.51 4.01 4.17 1jxfA31 ALA 13 H -0.03 0.22 0.05 -0.55 8.40 8.09 1jxfA31 ALA 13 HA -0.04 0.19 0.75 -0.75 4.34 4.49 1jxfA31 ALA 13 HB3 -0.03 -0.00 -0.05 -0.04 1.41 1.29 1jxfA31 LEU 14 H -0.07 0.20 0.05 -0.55 8.37 8.01 1jxfA31 LEU 14 HA -0.10 0.10 0.59 -0.75 4.35 4.19 1jxfA31 LEU 14 HB2 0.02 0.10 0.08 -0.04 1.64 1.80 1jxfA31 LEU 14 HB3 -0.04 -0.01 0.11 -0.04 1.64 1.67 1jxfA31 LEU 14 HG -0.16 -0.00 0.09 -0.04 1.64 1.52 1jxfA31 LEU 14 HD13 -0.66 0.01 0.04 -0.04 0.93 0.28 1jxfA31 LEU 14 HD23 -0.10 -0.01 0.10 -0.04 0.89 0.84 1jxfA31 VAL 15 H -0.21 0.20 0.34 -0.55 8.24 8.02 1jxfA31 VAL 15 HA -0.13 0.20 0.70 -0.75 4.13 4.14 1jxfA31 VAL 15 HB 0.01 -0.02 0.10 -0.04 2.12 2.17 1jxfA31 VAL 15 HG13 -0.02 0.03 -0.24 -0.04 0.97 0.70 1jxfA31 VAL 15 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.83 1jxfA31 PHE 16 H 0.15 0.22 0.13 -0.55 8.34 8.28 1jxfA31 PHE 16 HA 0.10 0.27 0.97 -0.75 4.62 5.21 1jxfA31 PHE 16 HB2 0.03 0.09 0.21 -0.04 3.15 3.44 1jxfA31 PHE 16 HB3 0.14 0.06 -0.07 -0.04 3.06 3.15 1jxfA31 PHE 16 HD2 0.24 -0.06 -0.22 -0.04 7.28 7.19 1jxfA31 PHE 16 HE2 0.09 0.11 -0.28 -0.04 7.38 7.26 1jxfA31 PHE 16 HZ 0.01 -0.05 -0.24 -0.04 7.32 7.01 1jxfA31 GLU 17 H 0.12 0.51 0.07 -0.55 8.60 8.75 1jxfA31 GLU 17 HA 0.11 -0.06 0.82 -0.75 4.29 4.40 1jxfA31 GLU 17 HB2 0.05 -0.06 -0.18 -0.04 2.09 1.87 1jxfA31 GLU 17 HB3 0.03 0.00 0.04 -0.04 1.99 2.03 1jxfA31 GLU 17 HG2 0.03 0.00 0.00 -0.04 2.34 2.33 1jxfA31 GLU 17 HG3 0.04 0.01 0.09 -0.04 2.34 2.44 1jxfA31 PRO 18 HA 0.06 0.01 0.48 -0.51 4.44 4.48 1jxfA31 PRO 18 HB2 0.04 0.15 -0.05 -0.04 2.28 2.38 1jxfA31 PRO 18 HB3 0.03 0.01 0.14 -0.04 2.02 2.16 1jxfA31 PRO 18 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 1jxfA31 PRO 18 HG3 -0.00 0.02 0.12 -0.04 2.03 2.13 1jxfA31 PRO 18 HD2 -0.00 0.12 0.39 -0.04 3.68 4.15 1jxfA31 PRO 18 HD3 0.00 0.08 0.36 -0.04 3.65 4.05 1jxfA31 SER 19 H 0.09 0.10 0.26 -0.55 8.46 8.36 1jxfA31 SER 19 HA 0.19 0.10 0.48 -0.75 4.49 4.51 1jxfA31 SER 19 HB2 0.05 -0.03 0.18 -0.04 3.95 4.12 1jxfA31 SER 19 HB3 0.12 0.21 0.34 -0.04 3.93 4.56 1jxfA31 THR 20 H 0.07 0.05 -0.09 -0.55 8.28 7.76 1jxfA31 THR 20 HA 0.09 0.38 0.97 -0.75 4.39 5.08 1jxfA31 THR 20 HB 0.04 -0.07 0.10 -0.04 4.32 4.35 1jxfA31 THR 20 HG23 0.04 0.01 -0.02 -0.04 1.22 1.22 1jxfA31 VAL 21 H 0.07 0.38 0.23 -0.55 8.24 8.37 1jxfA31 VAL 21 HA -0.00 0.16 0.83 -0.75 4.13 4.36 1jxfA31 VAL 21 HB -0.06 -0.00 0.04 -0.04 2.12 2.06 1jxfA31 VAL 21 HG13 0.00 0.07 -0.44 -0.04 0.97 0.56 1jxfA31 VAL 21 HG23 -0.11 -0.01 -0.24 -0.04 0.95 0.55 1jxfA31 THR 22 H -0.04 0.19 0.11 -0.55 8.28 8.00 1jxfA31 THR 22 HA -0.03 0.31 1.08 -0.75 4.39 5.00 1jxfA31 THR 22 HB -0.02 -0.03 0.14 -0.04 4.32 4.37 1jxfA31 THR 22 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.03 1jxfA31 ILE 23 H -0.11 0.49 0.23 -0.55 8.25 8.31 1jxfA31 ILE 23 HA -0.09 0.13 0.94 -0.75 4.18 4.40 1jxfA31 ILE 23 HB -0.19 -0.06 -0.02 -0.04 1.89 1.58 1jxfA31 ILE 23 HG12 -0.12 -0.00 -0.03 -0.04 1.49 1.29 1jxfA31 ILE 23 HG13 -0.21 -0.02 -0.13 -0.04 1.21 0.81 1jxfA31 ILE 23 HG23 -0.38 -0.01 -0.10 -0.04 0.93 0.40 1jxfA31 ILE 23 HD13 -0.30 -0.06 -0.29 -0.04 0.88 0.19 1jxfA31 LYS 24 H -0.06 0.09 0.14 -0.55 8.42 8.03 1jxfA31 LYS 24 HA -0.02 0.07 0.55 -0.75 4.32 4.17 1jxfA31 LYS 24 HB2 -0.02 0.02 0.07 -0.04 1.87 1.90 1jxfA31 LYS 24 HB3 -0.01 0.03 0.18 -0.04 1.79 1.95 1jxfA31 LYS 24 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.35 1jxfA31 LYS 24 HG3 -0.03 0.01 0.06 -0.04 1.46 1.47 1jxfA31 LYS 24 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.66 1jxfA31 LYS 24 HD3 -0.01 0.03 0.06 -0.04 1.68 1.72 1jxfA31 LYS 24 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1jxfA31 LYS 24 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 1jxfA31 ALA 25 H 0.01 0.28 0.21 -0.55 8.40 8.36 1jxfA31 ALA 25 HA 0.06 0.19 0.55 -0.75 4.34 4.38 1jxfA31 ALA 25 HB3 0.04 0.07 0.10 -0.04 1.41 1.59 1jxfA31 GLY 26 H 0.06 0.45 0.14 -0.55 8.43 8.54 1jxfA31 GLY 26 HA2 0.03 -0.04 0.34 -0.51 4.01 3.82 1jxfA31 GLY 26 HA3 0.02 0.10 0.57 -0.51 4.01 4.19 1jxfA31 GLU 27 H 0.00 0.19 -0.90 -0.55 8.60 7.35 1jxfA31 GLU 27 HA -0.00 0.10 0.47 -0.75 4.29 4.10 1jxfA31 GLU 27 HB2 -0.03 -0.01 -0.04 -0.04 2.09 1.97 1jxfA31 GLU 27 HB3 -0.07 0.03 -0.01 -0.04 1.99 1.90 1jxfA31 GLU 27 HG2 -0.06 -0.04 0.26 -0.04 2.34 2.45 1jxfA31 GLU 27 HG3 -0.03 -0.11 0.24 -0.04 2.34 2.39 1jxfA31 GLU 28 H -0.03 0.17 0.21 -0.55 8.60 8.40 1jxfA31 GLU 28 HA 0.06 0.18 1.10 -0.75 4.29 4.88 1jxfA31 GLU 28 HB2 0.07 -0.03 -0.09 -0.04 2.09 2.00 1jxfA31 GLU 28 HB3 0.05 -0.01 -0.15 -0.04 1.99 1.84 1jxfA31 GLU 28 HG2 -0.02 -0.07 -0.12 -0.04 2.34 2.09 1jxfA31 GLU 28 HG3 0.02 0.05 -0.15 -0.04 2.34 2.22 1jxfA31 VAL 29 H 0.03 0.44 0.37 -0.55 8.24 8.53 1jxfA31 VAL 29 HA -0.25 0.05 0.99 -0.75 4.13 4.16 1jxfA31 VAL 29 HB -0.21 0.02 0.04 -0.04 2.12 1.92 1jxfA31 VAL 29 HG13 -1.24 0.06 -0.13 -0.04 0.97 -0.38 1jxfA31 VAL 29 HG23 -0.50 0.01 -0.14 -0.04 0.95 0.28 1jxfA31 LYS 30 H -0.41 0.53 0.21 -0.55 8.42 8.20 1jxfA31 LYS 30 HA -0.01 0.39 0.97 -0.75 4.32 4.92 1jxfA31 LYS 30 HB2 -0.06 -0.04 -0.23 -0.04 1.87 1.51 1jxfA31 LYS 30 HB3 -0.11 -0.09 -0.07 -0.04 1.79 1.48 1jxfA31 LYS 30 HG2 0.04 0.08 -0.02 -0.04 1.46 1.52 1jxfA31 LYS 30 HG3 0.02 0.01 -0.07 -0.04 1.46 1.38 1jxfA31 LYS 30 HD2 -0.04 -0.09 -0.28 -0.04 1.69 1.24 1jxfA31 LYS 30 HD3 0.00 0.04 -0.19 -0.04 1.68 1.49 1jxfA31 LYS 30 HE2 -0.01 0.02 -0.09 -0.04 2.99 2.87 1jxfA31 LYS 30 HE3 -0.04 -0.05 -0.13 -0.04 2.99 2.73 1jxfA31 TRP 31 H 0.23 0.48 0.14 -0.55 7.97 8.28 1jxfA31 TRP 31 HA -0.02 0.52 1.07 -0.75 4.62 5.43 1jxfA31 TRP 31 HB2 0.00 -0.09 0.03 -0.04 3.23 3.12 1jxfA31 TRP 31 HB3 0.01 -0.02 -0.09 -0.04 3.23 3.08 1jxfA31 TRP 31 HD1 0.05 0.00 -0.22 -0.04 7.22 7.02 1jxfA31 TRP 31 HE1 -0.10 0.00 -0.23 -0.04 10.20 9.83 1jxfA31 TRP 31 HE3 -0.13 -0.04 -0.41 -0.04 7.59 6.97 1jxfA31 TRP 31 HZ2 -2.07 -0.02 -0.21 -0.04 7.44 5.10 1jxfA31 TRP 31 HZ3 -0.01 0.03 -0.29 -0.04 7.13 6.82 1jxfA31 TRP 31 HH2 -0.07 -0.01 -0.20 -0.04 7.19 6.86 1jxfA31 VAL 32 H 0.11 0.39 0.20 -0.55 8.24 8.39 1jxfA31 VAL 32 HA 0.05 0.22 0.97 -0.75 4.13 4.62 1jxfA31 VAL 32 HB 0.02 -0.08 0.06 -0.04 2.12 2.08 1jxfA31 VAL 32 HG13 0.01 0.02 -0.15 -0.04 0.97 0.80 1jxfA31 VAL 32 HG23 -0.00 0.01 -0.23 -0.04 0.95 0.69 1jxfA31 ASN 33 H 0.02 0.31 0.15 -0.55 8.53 8.47 1jxfA31 ASN 33 HA 0.03 0.11 0.49 -0.75 4.76 4.63 1jxfA31 ASN 33 HB2 -0.01 0.10 0.14 -0.04 2.88 3.06 1jxfA31 ASN 33 HB3 0.00 -0.03 -0.17 -0.04 2.79 2.55 1jxfA31 ASN 33 HD21 -0.04 -0.05 -0.01 -0.04 7.03 6.89 1jxfA31 ASN 33 HD22 0.07 0.19 0.09 -0.04 7.74 8.04 1jxfA31 ASN 34 H 0.02 0.22 0.10 -0.55 8.53 8.33 1jxfA31 ASN 34 HA -0.00 0.20 0.93 -0.75 4.76 5.13 1jxfA31 ASN 34 HB2 -0.01 -0.01 0.12 -0.04 2.88 2.95 1jxfA31 ASN 34 HB3 -0.01 -0.10 -0.08 -0.04 2.79 2.56 1jxfA31 ASN 34 HD21 -0.01 -0.09 -0.08 -0.04 7.03 6.82 1jxfA31 ASN 34 HD22 -0.00 -0.09 -0.13 -0.04 7.74 7.48 1jxfA31 LYS 35 H 0.02 0.29 0.17 -0.55 8.42 8.36 1jxfA31 LYS 35 HA -0.01 0.14 0.62 -0.75 4.32 4.31 1jxfA31 LYS 35 HB2 -0.01 -0.02 -0.15 -0.04 1.87 1.65 1jxfA31 LYS 35 HB3 -0.02 -0.07 0.06 -0.04 1.79 1.72 1jxfA31 LYS 35 HG2 -0.01 0.28 -0.23 -0.04 1.46 1.46 1jxfA31 LYS 35 HG3 -0.01 0.05 -0.11 -0.04 1.46 1.35 1jxfA31 LYS 35 HD2 -0.02 -0.03 0.06 -0.04 1.69 1.66 1jxfA31 LYS 35 HD3 -0.03 -0.07 0.14 -0.04 1.68 1.67 1jxfA31 LYS 35 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1jxfA31 LYS 35 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1jxfA31 LEU 36 H -0.05 0.13 0.11 -0.55 8.37 8.01 1jxfA31 LEU 36 HA -0.12 0.05 0.34 -0.75 4.35 3.88 1jxfA31 LEU 36 HB2 0.11 0.26 0.20 -0.04 1.64 2.16 1jxfA31 LEU 36 HB3 -0.17 0.02 0.16 -0.04 1.64 1.60 1jxfA31 LEU 36 HG -0.05 0.02 -0.10 -0.04 1.64 1.47 1jxfA31 LEU 36 HD13 -0.01 -0.05 -0.52 -0.04 0.93 0.31 1jxfA31 LEU 36 HD23 -0.09 -0.05 -0.03 -0.04 0.89 0.68 1jxfA31 SER 37 H -0.16 0.01 0.02 -0.55 8.46 7.78 1jxfA31 SER 37 HA -0.32 0.18 0.43 -0.75 4.49 4.02 1jxfA31 SER 37 HB2 -0.26 0.01 0.03 -0.04 3.95 3.69 1jxfA31 SER 37 HB3 -0.19 -0.06 -0.06 -0.04 3.93 3.58 1jxfA31 PRO 38 HA -0.43 0.14 0.45 -0.51 4.44 4.09 1jxfA31 PRO 38 HB2 -0.07 -0.04 0.04 -0.04 2.28 2.17 1jxfA31 PRO 38 HB3 -0.68 0.07 0.11 -0.04 2.02 1.49 1jxfA31 PRO 38 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 1jxfA31 PRO 38 HG3 0.11 0.02 0.06 -0.04 2.03 2.18 1jxfA31 PRO 38 HD2 -0.12 0.09 0.23 -0.04 3.68 3.83 1jxfA31 PRO 38 HD3 -0.22 0.11 0.29 -0.04 3.65 3.79 1jxfA31 HIS 39 H -0.01 0.19 0.13 -0.55 8.41 8.18 1jxfA31 HIS 39 HA 0.03 0.15 0.98 -0.75 4.63 5.04 1jxfA31 HIS 39 HB2 -0.04 -0.10 -0.01 -0.04 3.26 3.08 1jxfA31 HIS 39 HB3 -0.00 -0.02 0.03 -0.04 3.20 3.17 1jxfA31 HIS 39 HD2 0.14 -0.13 0.19 -0.04 6.97 7.13 1jxfA31 HIS 39 HE1 -0.16 -0.21 0.12 -0.04 7.75 7.46 1jxfA31 ASN 40 H 0.14 0.10 0.16 -0.55 8.53 8.40 1jxfA31 ASN 40 HA 0.15 0.19 0.88 -0.75 4.76 5.23 1jxfA31 ASN 40 HB2 0.01 0.14 0.11 -0.04 2.88 3.10 1jxfA31 ASN 40 HB3 0.10 0.31 0.12 -0.04 2.79 3.28 1jxfA31 ASN 40 HD21 0.05 0.21 0.04 -0.04 7.03 7.29 1jxfA31 ASN 40 HD22 0.02 -0.05 0.03 -0.04 7.74 7.70 1jxfA31 ILE 41 H -0.19 0.25 0.15 -0.55 8.25 7.90 1jxfA31 ILE 41 HA -0.25 0.24 0.90 -0.75 4.18 4.31 1jxfA31 ILE 41 HB -0.92 -0.02 0.06 -0.04 1.89 0.97 1jxfA31 ILE 41 HG12 -1.01 0.03 -0.22 -0.04 1.49 0.25 1jxfA31 ILE 41 HG13 -0.35 0.10 -0.67 -0.04 1.21 0.25 1jxfA31 ILE 41 HG23 -1.61 -0.01 -0.25 -0.04 0.93 -0.97 1jxfA31 ILE 41 HD13 -0.83 -0.00 -0.18 -0.04 0.88 -0.17 1jxfA31 VAL 42 H -0.17 0.53 0.19 -0.55 8.24 8.25 1jxfA31 VAL 42 HA -0.12 -0.05 0.96 -0.75 4.13 4.16 1jxfA31 VAL 42 HB 0.01 0.01 -0.07 -0.04 2.12 2.03 1jxfA31 VAL 42 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 1jxfA31 VAL 42 HG23 0.13 0.03 0.01 -0.04 0.95 1.08 1jxfA31 PHE 43 H 0.01 0.15 0.12 -0.55 8.34 8.07 1jxfA31 PHE 43 HA -0.21 0.26 0.79 -0.75 4.62 4.70 1jxfA31 PHE 43 HB2 -0.07 0.04 -0.11 -0.04 3.15 2.97 1jxfA31 PHE 43 HB3 -0.01 -0.04 -0.02 -0.04 3.06 2.95 1jxfA31 PHE 43 HD2 0.02 0.24 -0.56 -0.04 7.28 6.94 1jxfA31 PHE 43 HE2 0.51 0.05 -0.55 -0.04 7.38 7.34 1jxfA31 PHE 43 HZ 0.64 0.01 -0.21 -0.04 7.32 7.72 1jxfA31 ALA 44 H -0.23 0.46 0.20 -0.55 8.40 8.29 1jxfA31 ALA 44 HA 0.08 0.02 0.50 -0.75 4.34 4.17 1jxfA31 ALA 44 HB3 0.21 0.02 0.06 -0.04 1.41 1.66 1jxfA31 ALA 45 H 0.05 0.17 0.18 -0.55 8.40 8.25 1jxfA31 ALA 45 HA -0.02 -0.05 0.28 -0.75 4.34 3.81 1jxfA31 ALA 45 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.39 1jxfA31 ASP 46 H -0.04 0.15 0.27 -0.55 8.40 8.23 1jxfA31 ASP 46 HA -0.00 0.18 1.02 -0.75 4.63 5.07 1jxfA31 ASP 46 HB2 0.04 0.11 0.25 -0.04 2.71 3.07 1jxfA31 ASP 46 HB3 0.01 -0.01 0.24 -0.04 2.70 2.90 1jxfA31 GLY 47 H -0.05 0.24 -0.07 -0.55 8.43 8.00 1jxfA31 GLY 47 HA2 -0.06 0.01 0.35 -0.51 4.01 3.80 1jxfA31 GLY 47 HA3 -0.09 0.23 0.87 -0.51 4.01 4.52 1jxfA31 VAL 48 H -0.20 0.04 -0.32 -0.55 8.24 7.21 1jxfA31 VAL 48 HA -0.20 0.21 0.70 -0.75 4.13 4.09 1jxfA31 VAL 48 HB -0.78 0.05 -0.15 -0.04 2.12 1.20 1jxfA31 VAL 48 HG13 -0.23 -0.02 -0.18 -0.04 0.97 0.50 1jxfA31 VAL 48 HG23 -0.45 0.01 -0.05 -0.04 0.95 0.42 1jxfA31 ASP 49 H -0.08 0.10 0.09 -0.55 8.40 7.96 1jxfA31 ASP 49 HA -0.04 0.20 0.46 -0.75 4.63 4.50 1jxfA31 ASP 49 HB2 -0.01 -0.25 -0.04 -0.04 2.71 2.37 1jxfA31 ASP 49 HB3 -0.02 0.04 0.12 -0.04 2.70 2.81 1jxfA31 ALA 50 H -0.02 0.19 0.18 -0.55 8.40 8.20 1jxfA31 ALA 50 HA -0.01 0.19 0.52 -0.75 4.34 4.29 1jxfA31 ALA 50 HB3 -0.01 0.06 0.14 -0.04 1.41 1.56 1jxfA31 ASP 51 H -0.01 0.16 0.11 -0.55 8.40 8.12 1jxfA31 ASP 51 HA -0.02 0.13 0.35 -0.75 4.63 4.34 1jxfA31 ASP 51 HB2 -0.01 -0.05 0.13 -0.04 2.71 2.74 1jxfA31 ASP 51 HB3 -0.02 0.07 -0.07 -0.04 2.70 2.64 1jxfA31 THR 52 H -0.01 -0.05 -0.78 -0.55 8.28 6.89 1jxfA31 THR 52 HA -0.03 0.11 0.47 -0.75 4.39 4.18 1jxfA31 THR 52 HB 0.04 0.08 -0.00 -0.04 4.32 4.39 1jxfA31 THR 52 HG23 0.09 0.01 -0.01 -0.04 1.22 1.27 1jxfA31 ALA 53 H 0.01 0.44 -0.10 -0.55 8.40 8.20 1jxfA31 ALA 53 HA -0.11 0.06 0.61 -0.75 4.34 4.14 1jxfA31 ALA 53 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 1jxfA31 ALA 54 H -0.03 0.17 -0.52 -0.55 8.40 7.48 1jxfA31 ALA 54 HA -0.03 0.07 0.50 -0.75 4.34 4.12 1jxfA31 ALA 54 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1jxfA31 LYS 55 H -0.07 0.30 -0.01 -0.55 8.42 8.10 1jxfA31 LYS 55 HA -0.12 0.14 0.62 -0.75 4.32 4.21 1jxfA31 LYS 55 HB2 -0.06 0.04 0.20 -0.04 1.87 2.00 1jxfA31 LYS 55 HB3 -0.07 0.00 0.04 -0.04 1.79 1.72 1jxfA31 LYS 55 HG2 -0.06 0.02 0.07 -0.04 1.46 1.45 1jxfA31 LYS 55 HG3 -0.06 -0.04 0.00 -0.04 1.46 1.33 1jxfA31 LYS 55 HD2 -0.03 -0.00 0.05 -0.04 1.69 1.66 1jxfA31 LYS 55 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.64 1jxfA31 LYS 55 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 1jxfA31 LYS 55 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1jxfA31 LEU 56 H -0.12 0.23 -0.07 -0.55 8.37 7.86 1jxfA31 LEU 56 HA -0.00 -0.04 0.44 -0.75 4.35 4.00 1jxfA31 LEU 56 HB2 -0.33 0.09 0.24 -0.04 1.64 1.61 1jxfA31 LEU 56 HB3 -0.33 -0.07 -0.07 -0.04 1.64 1.13 1jxfA31 LEU 56 HG -0.25 -0.09 0.14 -0.04 1.64 1.40 1jxfA31 LEU 56 HD13 -0.67 -0.11 0.11 -0.04 0.93 0.22 1jxfA31 LEU 56 HD23 -1.21 -0.09 -0.40 -0.04 0.89 -0.85 1jxfA31 SER 57 H -0.04 0.10 -0.82 -0.55 8.46 7.15 1jxfA31 SER 57 HA 0.11 -0.01 0.57 -0.75 4.49 4.41 1jxfA31 SER 57 HB2 -0.02 -0.19 0.14 -0.04 3.95 3.83 1jxfA31 SER 57 HB3 0.07 0.11 0.25 -0.04 3.93 4.32 1jxfA31 HIS 58 H -0.07 0.35 0.40 -0.55 8.41 8.55 1jxfA31 HIS 58 HA -0.26 0.18 0.91 -0.75 4.63 4.70 1jxfA31 HIS 58 HB2 -0.56 -0.04 0.30 -0.04 3.26 2.92 1jxfA31 HIS 58 HB3 -0.92 -0.13 0.08 -0.04 3.20 2.19 1jxfA31 HIS 58 HD2 -1.45 -0.11 0.04 -0.04 6.97 5.40 1jxfA31 HIS 58 HE1 0.10 0.01 -0.09 -0.04 7.75 7.72 1jxfA31 LYS 59 H -0.10 0.26 -0.02 -0.55 8.42 8.00 1jxfA31 LYS 59 HA -0.01 0.16 0.82 -0.75 4.32 4.53 1jxfA31 LYS 59 HB2 -0.03 0.04 0.12 -0.04 1.87 1.95 1jxfA31 LYS 59 HB3 -0.01 0.01 0.21 -0.04 1.79 1.96 1jxfA31 LYS 59 HG2 0.01 0.03 -0.02 -0.04 1.46 1.43 1jxfA31 LYS 59 HG3 -0.01 -0.02 -0.10 -0.04 1.46 1.29 1jxfA31 LYS 59 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1jxfA31 LYS 59 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 1jxfA31 LYS 59 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1jxfA31 LYS 59 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1jxfA31 GLY 60 H 0.00 0.24 -0.39 -0.55 8.43 7.73 1jxfA31 GLY 60 HA2 0.07 0.20 0.79 -0.51 4.01 4.56 1jxfA31 GLY 60 HA3 0.11 0.03 0.26 -0.51 4.01 3.90 1jxfA31 LEU 61 H 0.17 0.23 0.17 -0.55 8.37 8.39 1jxfA31 LEU 61 HA 0.19 0.18 0.85 -0.75 4.35 4.82 1jxfA31 LEU 61 HB2 0.17 0.00 -0.00 -0.04 1.64 1.77 1jxfA31 LEU 61 HB3 0.44 -0.01 -0.00 -0.04 1.64 2.03 1jxfA31 LEU 61 HG 0.16 0.02 -0.09 -0.04 1.64 1.69 1jxfA31 LEU 61 HD13 0.13 0.02 -0.05 -0.04 0.93 0.98 1jxfA31 LEU 61 HD23 0.08 0.04 -0.36 -0.04 0.89 0.61 1jxfA31 ALA 62 H 0.17 0.21 0.11 -0.55 8.40 8.34 1jxfA31 ALA 62 HA 0.17 0.14 0.77 -0.75 4.34 4.66 1jxfA31 ALA 62 HB3 -0.03 0.03 -0.06 -0.04 1.41 1.32 1jxfA31 PHE 63 H 0.25 0.21 0.02 -0.55 8.34 8.26 1jxfA31 PHE 63 HA -0.00 0.18 0.81 -0.75 4.62 4.86 1jxfA31 PHE 63 HB2 0.00 0.01 0.04 -0.04 3.15 3.16 1jxfA31 PHE 63 HB3 -0.00 0.04 0.19 -0.04 3.06 3.25 1jxfA31 PHE 63 HD2 0.01 -0.11 -0.34 -0.04 7.28 6.80 1jxfA31 PHE 63 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 1jxfA31 PHE 63 HZ -0.00 0.03 -0.02 -0.04 7.32 7.29 1jxfA31 ALA 64 H 0.02 0.18 -0.16 -0.55 8.40 7.89 1jxfA31 ALA 64 HA 0.03 0.20 0.77 -0.75 4.34 4.58 1jxfA31 ALA 64 HB3 0.02 0.00 -0.01 -0.04 1.41 1.38 1jxfA31 ALA 65 H 0.00 0.20 -0.00 -0.55 8.40 8.06 1jxfA31 ALA 65 HA -0.02 0.08 0.43 -0.75 4.34 4.08 1jxfA31 ALA 65 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1jxfA31 GLY 66 H -0.02 0.28 0.35 -0.55 8.43 8.49 1jxfA31 GLY 66 HA2 -0.01 0.06 0.37 -0.51 4.01 3.92 1jxfA31 GLY 66 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1jxfA31 GLU 67 H -0.04 0.24 0.19 -0.55 8.60 8.45 1jxfA31 GLU 67 HA -0.04 0.13 0.59 -0.75 4.29 4.21 1jxfA31 GLU 67 HB2 -0.13 0.02 0.08 -0.04 2.09 2.02 1jxfA31 GLU 67 HB3 -0.06 -0.02 0.11 -0.04 1.99 1.98 1jxfA31 GLU 67 HG2 -0.08 0.18 0.21 -0.04 2.34 2.62 1jxfA31 GLU 67 HG3 -0.17 -0.01 -0.06 -0.04 2.34 2.06 1jxfA31 SER 68 H -0.06 0.21 0.21 -0.55 8.46 8.27 1jxfA31 SER 68 HA -0.04 0.13 0.99 -0.75 4.49 4.82 1jxfA31 SER 68 HB2 0.06 -0.02 0.03 -0.04 3.95 3.98 1jxfA31 SER 68 HB3 0.02 -0.02 0.05 -0.04 3.93 3.93 1jxfA31 PHE 69 H 0.12 0.14 0.20 -0.55 8.34 8.25 1jxfA31 PHE 69 HA 0.10 0.09 0.55 -0.75 4.62 4.61 1jxfA31 PHE 69 HB2 -0.05 -0.03 0.10 -0.04 3.15 3.12 1jxfA31 PHE 69 HB3 -0.39 0.11 0.03 -0.04 3.06 2.76 1jxfA31 PHE 69 HD2 -0.01 0.03 0.04 -0.04 7.28 7.30 1jxfA31 PHE 69 HE2 0.07 0.01 -0.05 -0.04 7.38 7.36 1jxfA31 PHE 69 HZ 0.09 -0.01 -0.13 -0.04 7.32 7.22 1jxfA31 THR 70 H 0.50 0.25 0.23 -0.55 8.28 8.71 1jxfA31 THR 70 HA 0.24 0.38 0.91 -0.75 4.39 5.16 1jxfA31 THR 70 HB 0.19 -0.04 0.02 -0.04 4.32 4.44 1jxfA31 THR 70 HG23 0.09 -0.01 0.01 -0.04 1.22 1.27 1jxfA31 SER 71 H 0.22 0.36 0.25 -0.55 8.46 8.74 1jxfA31 SER 71 HA 0.28 0.20 0.83 -0.75 4.49 5.04 1jxfA31 SER 71 HB2 0.41 0.02 0.04 -0.04 3.95 4.37 1jxfA31 SER 71 HB3 0.75 0.17 -0.17 -0.04 3.93 4.64 1jxfA31 THR 72 H 0.09 0.21 0.12 -0.55 8.28 8.15 1jxfA31 THR 72 HA 0.18 0.21 0.98 -0.75 4.39 5.00 1jxfA31 THR 72 HB 0.03 -0.04 0.07 -0.04 4.32 4.35 1jxfA31 THR 72 HG23 0.05 0.01 -0.19 -0.04 1.22 1.05 1jxfA31 PHE 73 H 0.29 0.62 0.09 -0.55 8.34 8.78 1jxfA31 PHE 73 HA -0.22 0.13 0.85 -0.75 4.62 4.62 1jxfA31 PHE 73 HB2 -0.05 0.13 0.05 -0.04 3.15 3.24 1jxfA31 PHE 73 HB3 0.01 -0.00 -0.06 -0.04 3.06 2.97 1jxfA31 PHE 73 HD2 0.01 -0.07 -0.38 -0.04 7.28 6.80 1jxfA31 PHE 73 HE2 0.14 -0.01 -0.22 -0.04 7.38 7.25 1jxfA31 PHE 73 HZ 0.35 0.00 -0.19 -0.04 7.32 7.45 1jxfA31 THR 74 H -0.01 0.22 -0.10 -0.55 8.28 7.85 1jxfA31 THR 74 HA 0.05 0.05 0.42 -0.75 4.39 4.16 1jxfA31 THR 74 HB 0.02 0.02 -0.00 -0.04 4.32 4.32 1jxfA31 THR 74 HG23 0.01 0.02 -0.02 -0.04 1.22 1.20 1jxfA31 GLU 75 H 0.08 0.03 -0.05 -0.55 8.60 8.10 1jxfA31 GLU 75 HA 0.06 0.23 0.69 -0.75 4.29 4.52 1jxfA31 GLU 75 HB2 0.04 -0.03 0.03 -0.04 2.09 2.08 1jxfA31 GLU 75 HB3 0.08 -0.10 0.04 -0.04 1.99 1.96 1jxfA31 GLU 75 HG2 -0.01 -0.08 -0.13 -0.04 2.34 2.07 1jxfA31 GLU 75 HG3 0.02 0.20 -0.21 -0.04 2.34 2.31 1jxfA31 PRO 76 HA 0.16 0.04 0.37 -0.51 4.44 4.49 1jxfA31 PRO 76 HB2 0.04 0.12 0.02 -0.04 2.28 2.42 1jxfA31 PRO 76 HB3 0.06 -0.16 -0.13 -0.04 2.02 1.74 1jxfA31 PRO 76 HG2 0.03 0.04 0.14 -0.04 2.03 2.19 1jxfA31 PRO 76 HG3 0.04 0.03 0.10 -0.04 2.03 2.16 1jxfA31 PRO 76 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 1jxfA31 PRO 76 HD3 0.05 0.30 0.32 -0.04 3.65 4.28 1jxfA31 GLY 77 H 0.16 0.14 0.13 -0.55 8.43 8.32 1jxfA31 GLY 77 HA2 -0.04 0.19 0.65 -0.51 4.01 4.30 1jxfA31 GLY 77 HA3 -0.19 -0.08 0.23 -0.51 4.01 3.47 1jxfA31 THR 78 H -0.28 0.16 -0.01 -0.55 8.28 7.59 1jxfA31 THR 78 HA 0.06 0.29 1.01 -0.75 4.39 5.00 1jxfA31 THR 78 HB -0.06 -0.03 0.13 -0.04 4.32 4.32 1jxfA31 THR 78 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 1jxfA31 TYR 79 H 0.31 0.33 0.12 -0.55 8.29 8.50 1jxfA31 TYR 79 HA -0.14 0.08 0.77 -0.75 4.56 4.52 1jxfA31 TYR 79 HB2 -0.10 0.01 0.01 -0.04 3.06 2.94 1jxfA31 TYR 79 HB3 -1.90 0.02 -0.14 -0.04 2.98 0.91 1jxfA31 TYR 79 HD2 -0.23 0.05 -0.17 -0.04 7.15 6.76 1jxfA31 TYR 79 HE2 -0.17 0.06 -0.16 -0.04 6.85 6.53 1jxfA31 THR 80 H 0.27 0.21 0.12 -0.55 8.28 8.32 1jxfA31 THR 80 HA 0.33 0.25 1.11 -0.75 4.39 5.33 1jxfA31 THR 80 HB 0.10 0.02 0.08 -0.04 4.32 4.48 1jxfA31 THR 80 HG23 0.09 0.00 -0.14 -0.04 1.22 1.13 1jxfA31 TYR 81 H 0.01 0.30 0.13 -0.55 8.29 8.18 1jxfA31 TYR 81 HA -0.66 0.32 1.05 -0.75 4.56 4.51 1jxfA31 TYR 81 HB2 -1.00 -0.01 -0.22 -0.04 3.06 1.79 1jxfA31 TYR 81 HB3 -2.58 -0.05 -0.23 -0.04 2.98 0.07 1jxfA31 TYR 81 HD2 -0.09 -0.01 -0.25 -0.04 7.15 6.76 1jxfA31 TYR 81 HE2 0.31 0.00 -0.26 -0.04 6.85 6.86 1jxfA31 TYR 82 H -0.70 0.50 0.33 -0.55 8.29 7.86 1jxfA31 TYR 82 HA -0.40 0.14 0.78 -0.75 4.56 4.32 1jxfA31 TYR 82 HB2 -0.03 0.10 0.18 -0.04 3.06 3.28 1jxfA31 TYR 82 HB3 -0.16 0.03 0.01 -0.04 2.98 2.82 1jxfA31 TYR 82 HD2 -0.03 -0.02 -0.35 -0.04 7.15 6.70 1jxfA31 TYR 82 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.73 1jxfA31 CYS 83 H 0.36 0.35 0.11 -0.55 8.50 8.77 1jxfA31 CYS 83 HA 0.24 0.24 0.63 -0.75 4.58 4.93 1jxfA31 CYS 83 HB2 0.36 0.20 -0.02 -0.04 2.97 3.47 1jxfA31 CYS 83 HB3 0.27 -0.20 0.01 -0.04 2.97 3.01 1jxfA31 GLU 84 H 0.10 0.16 0.15 -0.55 8.60 8.46 1jxfA31 GLU 84 HA 0.10 0.08 0.31 -0.75 4.29 4.02 1jxfA31 GLU 84 HB2 0.04 -0.03 0.16 -0.04 2.09 2.22 1jxfA31 GLU 84 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.97 1jxfA31 GLU 84 HG2 0.08 0.00 0.04 -0.04 2.34 2.43 1jxfA31 GLU 84 HG3 0.06 0.00 0.01 -0.04 2.34 2.38 1jxfA31 PRO 85 HA -0.12 0.14 0.55 -0.51 4.44 4.51 1jxfA31 PRO 85 HB2 -0.54 0.06 -0.03 -0.04 2.28 1.73 1jxfA31 PRO 85 HB3 -0.19 0.04 0.07 -0.04 2.02 1.89 1jxfA31 PRO 85 HG2 -0.93 0.10 0.08 -0.04 2.03 1.24 1jxfA31 PRO 85 HG3 -0.23 0.09 0.06 -0.04 2.03 1.91 1jxfA31 PRO 85 HD2 -0.10 -0.04 0.00 -0.04 3.68 3.51 1jxfA31 PRO 85 HD3 -0.06 0.09 0.17 -0.04 3.65 3.80 1jxfA31 HIS 86 H -0.42 0.10 -0.21 -0.55 8.41 7.33 1jxfA31 HIS 86 HA 0.03 0.19 0.75 -0.75 4.63 4.84 1jxfA31 HIS 86 HB2 0.12 0.01 0.22 -0.04 3.26 3.58 1jxfA31 HIS 86 HB3 0.06 -0.02 0.14 -0.04 3.20 3.34 1jxfA31 HIS 86 HD2 0.00 0.03 -0.10 -0.04 6.97 6.86 1jxfA31 HIS 86 HE1 -0.41 0.24 0.08 -0.04 7.75 7.63 1jxfA31 ARG 87 H -0.02 0.28 -0.74 -0.55 8.46 7.42 1jxfA31 ARG 87 HA -0.01 0.02 0.49 -0.75 4.34 4.09 1jxfA31 ARG 87 HB2 -0.18 0.18 0.10 -0.04 1.90 1.96 1jxfA31 ARG 87 HB3 -0.16 -0.07 0.07 -0.04 1.80 1.60 1jxfA31 ARG 87 HG2 -0.48 -0.03 -0.19 -0.04 1.67 0.94 1jxfA31 ARG 87 HG3 -1.43 -0.05 -0.05 -0.04 1.67 0.10 1jxfA31 ARG 87 HD2 -0.42 -0.02 -0.04 -0.04 3.22 2.71 1jxfA31 ARG 87 HD3 -0.24 -0.00 -0.06 -0.04 3.22 2.88 1jxfA31 GLY 88 H -0.03 0.16 -0.13 -0.55 8.43 7.88 1jxfA31 GLY 88 HA2 -0.03 0.21 0.74 -0.51 4.01 4.42 1jxfA31 GLY 88 HA3 -0.03 0.01 0.31 -0.51 4.01 3.78 1jxfA31 ALA 89 H 0.07 0.24 -0.60 -0.55 8.40 7.56 1jxfA31 ALA 89 HA 0.04 0.18 0.73 -0.75 4.34 4.55 1jxfA31 ALA 89 HB3 0.11 -0.03 0.09 -0.04 1.41 1.54 1jxfA31 GLY 90 H 0.09 0.07 0.13 -0.55 8.43 8.16 1jxfA31 GLY 90 HA2 0.04 0.09 0.32 -0.51 4.01 3.96 1jxfA31 GLY 90 HA3 0.04 0.06 0.40 -0.51 4.01 4.00 1jxfA31 MET 91 H 0.13 0.19 0.13 -0.55 8.47 8.38 1jxfA31 MET 91 HA 0.23 0.12 0.89 -0.75 4.52 5.01 1jxfA31 MET 91 HB2 0.18 -0.02 -0.10 -0.04 2.15 2.16 1jxfA31 MET 91 HB3 0.04 0.22 -0.00 -0.04 2.03 2.25 1jxfA31 MET 91 HG2 0.08 -0.00 -0.00 -0.04 2.63 2.66 1jxfA31 MET 91 HG3 0.24 0.06 0.30 -0.04 2.56 3.11 1jxfA31 MET 91 HE3 -0.52 0.05 -0.30 -0.04 2.10 1.29 1jxfA31 VAL 92 H 0.19 0.26 0.24 -0.55 8.24 8.38 1jxfA31 VAL 92 HA -0.46 0.17 0.85 -0.75 4.13 3.93 1jxfA31 VAL 92 HB -0.06 -0.04 -0.03 -0.04 2.12 1.95 1jxfA31 VAL 92 HG13 -0.12 0.04 0.06 -0.04 0.97 0.90 1jxfA31 VAL 92 HG23 0.03 0.04 -0.22 -0.04 0.95 0.76 1jxfA31 GLY 93 H -0.78 0.45 0.34 -0.55 8.43 7.89 1jxfA31 GLY 93 HA2 -0.26 0.21 0.93 -0.51 4.01 4.38 1jxfA31 GLY 93 HA3 -1.19 -0.01 0.34 -0.51 4.01 2.64 1jxfA31 LYS 94 H 0.05 0.79 0.34 -0.55 8.42 9.04 1jxfA31 LYS 94 HA 0.18 0.19 1.05 -0.75 4.32 4.99 1jxfA31 LYS 94 HB2 0.02 -0.02 -0.13 -0.04 1.87 1.71 1jxfA31 LYS 94 HB3 0.06 -0.05 0.13 -0.04 1.79 1.89 1jxfA31 LYS 94 HG2 0.13 0.14 -0.03 -0.04 1.46 1.66 1jxfA31 LYS 94 HG3 0.06 -0.04 -0.05 -0.04 1.46 1.39 1jxfA31 LYS 94 HD2 0.08 -0.05 -0.16 -0.04 1.69 1.51 1jxfA31 LYS 94 HD3 0.08 0.04 -0.24 -0.04 1.68 1.52 1jxfA31 LYS 94 HE2 0.04 0.01 -0.06 -0.04 2.99 2.93 1jxfA31 LYS 94 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.91 1jxfA31 VAL 95 H 0.50 0.50 0.26 -0.55 8.24 8.95 1jxfA31 VAL 95 HA 0.17 0.16 0.97 -0.75 4.13 4.67 1jxfA31 VAL 95 HB 0.71 -0.02 0.06 -0.04 2.12 2.82 1jxfA31 VAL 95 HG13 -0.36 -0.01 -0.20 -0.04 0.97 0.36 1jxfA31 VAL 95 HG23 0.31 -0.00 -0.18 -0.04 0.95 1.03 1jxfA31 VAL 96 H 0.05 0.47 0.37 -0.55 8.24 8.58 1jxfA31 VAL 96 HA 0.13 0.24 1.11 -0.75 4.13 4.85 1jxfA31 VAL 96 HB 0.04 0.02 0.13 -0.04 2.12 2.27 1jxfA31 VAL 96 HG13 0.03 0.00 -0.13 -0.04 0.97 0.84 1jxfA31 VAL 96 HG23 0.06 0.03 -0.12 -0.04 0.95 0.88 1jxfA31 VAL 97 H 0.13 0.55 0.29 -0.55 8.24 8.66 1jxfA31 VAL 97 HA 0.01 0.52 0.99 -0.75 4.13 4.90 1jxfA31 VAL 97 HB 0.28 -0.18 0.04 -0.04 2.12 2.23 1jxfA31 VAL 97 HG13 0.10 0.03 -0.29 -0.04 0.97 0.77 1jxfA31 VAL 97 HG23 0.05 0.01 -0.29 -0.04 0.95 0.68 1jxfA31 ASP 98 H 0.02 0.30 0.07 -0.55 8.40 8.25 1jxfA31 ASP 98 HA 0.03 0.31 0.79 -0.75 4.63 5.00 1jxfA31 ASP 98 HB2 0.01 -0.02 0.05 -0.04 2.71 2.70 1jxfA31 ASP 98 HB3 0.01 0.03 0.05 -0.04 2.70 2.75