============================================================================= 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 5.220 -0.866 3.059 -99.200 -91.000 TRP 31 1.040 0.605 1.717 -2.543 -99.200 -91.000 TRP6 31 1.020 -1.693 2.043 -2.188 -99.200 -91.000 HIS 39 0.900 8.377 -6.663 -0.592 -99.200 -91.000 PHE 43 1.000 -4.366 -0.048 2.687 -99.200 -91.000 HIS 58 0.900 -4.315 -2.727 -4.764 -99.200 -91.000 PHE 63 1.000 4.892 -12.656 -9.758 -99.200 -91.000 PHE 69 1.000 -1.037 -4.063 -7.264 -99.200 -91.000 PHE 73 1.000 -6.315 5.922 0.267 -99.200 -91.000 TYR 79 0.840 -9.280 2.336 4.069 -99.200 -91.000 TYR 81 0.840 0.474 1.088 2.670 -99.200 -91.000 TYR 82 0.840 -0.375 -5.823 7.281 -99.200 -91.000 HIS 86 0.900 9.412 -8.769 3.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA33 ALA 1 H -0.02 0.00 0.06 -0.55 8.40 7.90 1jxfA33 ALA 1 HA -0.03 -0.06 0.24 -0.75 4.34 3.74 1jxfA33 ALA 1 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.41 1jxfA33 ASN 2 H -0.05 0.24 0.12 -0.55 8.53 8.30 1jxfA33 ASN 2 HA -0.10 0.14 0.87 -0.75 4.76 4.91 1jxfA33 ASN 2 HB2 -0.10 0.07 -0.05 -0.04 2.88 2.76 1jxfA33 ASN 2 HB3 -0.07 0.05 -0.11 -0.04 2.79 2.63 1jxfA33 ASN 2 HD21 -0.04 -0.01 -0.18 -0.04 7.03 6.76 1jxfA33 ASN 2 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 1jxfA33 ALA 3 H -0.21 0.41 0.26 -0.55 8.40 8.31 1jxfA33 ALA 3 HA -0.15 0.11 0.72 -0.75 4.34 4.26 1jxfA33 ALA 3 HB3 -0.33 0.03 0.05 -0.04 1.41 1.12 1jxfA33 THR 4 H -0.17 0.23 0.18 -0.55 8.28 7.98 1jxfA33 THR 4 HA -0.29 0.14 0.92 -0.75 4.39 4.41 1jxfA33 THR 4 HB -0.10 -0.01 0.09 -0.04 4.32 4.25 1jxfA33 THR 4 HG23 -0.10 0.00 -0.13 -0.04 1.22 0.95 1jxfA33 VAL 5 H -0.43 0.73 0.32 -0.55 8.24 8.31 1jxfA33 VAL 5 HA -0.07 0.26 1.04 -0.75 4.13 4.61 1jxfA33 VAL 5 HB -0.87 -0.02 -0.01 -0.04 2.12 1.19 1jxfA33 VAL 5 HG13 0.37 0.02 -0.24 -0.04 0.97 1.08 1jxfA33 VAL 5 HG23 -0.29 -0.01 -0.27 -0.04 0.95 0.34 1jxfA33 LYS 6 H 0.08 0.57 0.21 -0.55 8.42 8.72 1jxfA33 LYS 6 HA 0.09 0.00 0.98 -0.75 4.32 4.64 1jxfA33 LYS 6 HB2 0.01 -0.03 -0.02 -0.04 1.87 1.79 1jxfA33 LYS 6 HB3 0.01 0.07 -0.04 -0.04 1.79 1.79 1jxfA33 LYS 6 HG2 -0.03 0.14 -0.82 -0.04 1.46 0.71 1jxfA33 LYS 6 HG3 -0.02 0.03 -0.27 -0.04 1.46 1.16 1jxfA33 LYS 6 HD2 -0.02 0.03 -0.12 -0.04 1.69 1.54 1jxfA33 LYS 6 HD3 -0.03 -0.01 -0.16 -0.04 1.68 1.44 1jxfA33 LYS 6 HE2 -0.03 -0.00 -0.13 -0.04 2.99 2.79 1jxfA33 LYS 6 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.84 1jxfA33 MET 7 H 0.10 0.48 0.26 -0.55 8.47 8.76 1jxfA33 MET 7 HA -0.08 0.11 0.72 -0.75 4.52 4.52 1jxfA33 MET 7 HB2 -0.15 -0.01 0.02 -0.04 2.15 1.96 1jxfA33 MET 7 HB3 0.07 -0.04 -0.01 -0.04 2.03 2.02 1jxfA33 MET 7 HG2 0.06 0.02 -0.05 -0.04 2.63 2.62 1jxfA33 MET 7 HG3 -0.02 -0.08 0.21 -0.04 2.56 2.63 1jxfA33 MET 7 HE3 0.10 -0.03 -0.24 -0.04 2.10 1.89 1jxfA33 GLY 8 H -0.22 0.18 0.31 -0.55 8.43 8.15 1jxfA33 GLY 8 HA2 -0.17 -0.00 0.75 -0.51 4.01 4.08 1jxfA33 GLY 8 HA3 -0.16 0.10 0.54 -0.51 4.01 3.98 1jxfA33 SER 9 H -0.08 -0.01 0.21 -0.55 8.46 8.04 1jxfA33 SER 9 HA -0.03 0.11 0.27 -0.75 4.49 4.09 1jxfA33 SER 9 HB2 -0.04 -0.07 0.09 -0.04 3.95 3.89 1jxfA33 SER 9 HB3 -0.02 0.02 -0.09 -0.04 3.93 3.80 1jxfA33 ASP 10 H -0.02 0.13 0.08 -0.55 8.40 8.04 1jxfA33 ASP 10 HA -0.03 0.17 0.46 -0.75 4.63 4.48 1jxfA33 ASP 10 HB2 -0.02 0.04 0.11 -0.04 2.71 2.81 1jxfA33 ASP 10 HB3 -0.01 -0.04 0.19 -0.04 2.70 2.79 1jxfA33 SER 11 H -0.03 0.64 -0.24 -0.55 8.46 8.28 1jxfA33 SER 11 HA -0.02 0.19 0.69 -0.75 4.49 4.60 1jxfA33 SER 11 HB2 -0.02 0.02 -0.33 -0.04 3.95 3.59 1jxfA33 SER 11 HB3 -0.02 -0.19 -0.04 -0.04 3.93 3.64 1jxfA33 GLY 12 H -0.04 -0.01 0.08 -0.55 8.43 7.91 1jxfA33 GLY 12 HA2 -0.04 0.04 0.30 -0.51 4.01 3.80 1jxfA33 GLY 12 HA3 -0.03 0.13 0.52 -0.51 4.01 4.12 1jxfA33 ALA 13 H -0.06 0.25 0.19 -0.55 8.40 8.23 1jxfA33 ALA 13 HA -0.07 0.21 0.75 -0.75 4.34 4.48 1jxfA33 ALA 13 HB3 -0.04 0.04 -0.06 -0.04 1.41 1.31 1jxfA33 LEU 14 H -0.11 0.24 0.12 -0.55 8.37 8.07 1jxfA33 LEU 14 HA -0.24 0.10 0.96 -0.75 4.35 4.42 1jxfA33 LEU 14 HB2 -0.27 0.02 0.09 -0.04 1.64 1.44 1jxfA33 LEU 14 HB3 -0.42 0.11 0.08 -0.04 1.64 1.38 1jxfA33 LEU 14 HG -0.16 -0.05 0.12 -0.04 1.64 1.51 1jxfA33 LEU 14 HD13 -0.13 -0.01 0.17 -0.04 0.93 0.93 1jxfA33 LEU 14 HD23 -0.34 0.02 0.04 -0.04 0.89 0.57 1jxfA33 VAL 15 H -0.17 0.14 0.34 -0.55 8.24 8.00 1jxfA33 VAL 15 HA -0.04 0.18 0.78 -0.75 4.13 4.29 1jxfA33 VAL 15 HB 0.03 0.08 -0.02 -0.04 2.12 2.16 1jxfA33 VAL 15 HG13 0.00 0.03 -0.09 -0.04 0.97 0.87 1jxfA33 VAL 15 HG23 -0.04 -0.03 -0.12 -0.04 0.95 0.72 1jxfA33 PHE 16 H 0.22 0.20 0.19 -0.55 8.34 8.39 1jxfA33 PHE 16 HA 0.13 0.16 0.82 -0.75 4.62 4.98 1jxfA33 PHE 16 HB2 0.04 0.02 0.34 -0.04 3.15 3.50 1jxfA33 PHE 16 HB3 0.11 0.08 0.02 -0.04 3.06 3.23 1jxfA33 PHE 16 HD2 0.23 -0.10 -0.15 -0.04 7.28 7.22 1jxfA33 PHE 16 HE2 0.19 0.06 -0.25 -0.04 7.38 7.35 1jxfA33 PHE 16 HZ 0.11 -0.04 -0.27 -0.04 7.32 7.08 1jxfA33 GLU 17 H 0.16 0.45 0.07 -0.55 8.60 8.74 1jxfA33 GLU 17 HA 0.13 -0.10 0.82 -0.75 4.29 4.38 1jxfA33 GLU 17 HB2 0.07 -0.01 -0.18 -0.04 2.09 1.93 1jxfA33 GLU 17 HB3 0.05 0.05 0.04 -0.04 1.99 2.09 1jxfA33 GLU 17 HG2 0.05 0.02 0.01 -0.04 2.34 2.39 1jxfA33 GLU 17 HG3 0.04 -0.02 0.03 -0.04 2.34 2.36 1jxfA33 PRO 18 HA 0.09 0.00 0.48 -0.51 4.44 4.51 1jxfA33 PRO 18 HB2 0.08 0.20 -0.04 -0.04 2.28 2.48 1jxfA33 PRO 18 HB3 0.05 0.02 0.14 -0.04 2.02 2.19 1jxfA33 PRO 18 HG2 0.03 -0.03 0.02 -0.04 2.03 2.01 1jxfA33 PRO 18 HG3 0.01 0.04 0.14 -0.04 2.03 2.19 1jxfA33 PRO 18 HD2 0.02 0.02 0.33 -0.04 3.68 4.00 1jxfA33 PRO 18 HD3 0.01 0.19 0.44 -0.04 3.65 4.24 1jxfA33 SER 19 H 0.12 0.12 0.26 -0.55 8.46 8.41 1jxfA33 SER 19 HA 0.21 0.07 0.36 -0.75 4.49 4.38 1jxfA33 SER 19 HB2 0.07 0.00 0.19 -0.04 3.95 4.18 1jxfA33 SER 19 HB3 0.12 0.11 0.32 -0.04 3.93 4.44 1jxfA33 THR 20 H 0.11 0.06 -0.21 -0.55 8.28 7.69 1jxfA33 THR 20 HA 0.17 0.44 0.98 -0.75 4.39 5.23 1jxfA33 THR 20 HB 0.07 -0.07 0.03 -0.04 4.32 4.32 1jxfA33 THR 20 HG23 0.09 0.05 -0.07 -0.04 1.22 1.25 1jxfA33 VAL 21 H 0.19 0.41 0.25 -0.55 8.24 8.54 1jxfA33 VAL 21 HA 0.07 0.16 0.94 -0.75 4.13 4.56 1jxfA33 VAL 21 HB 0.02 -0.01 0.02 -0.04 2.12 2.11 1jxfA33 VAL 21 HG13 0.10 0.03 -0.35 -0.04 0.97 0.71 1jxfA33 VAL 21 HG23 0.14 -0.03 -0.11 -0.04 0.95 0.91 1jxfA33 THR 22 H 0.06 0.20 0.08 -0.55 8.28 8.07 1jxfA33 THR 22 HA 0.11 0.34 1.07 -0.75 4.39 5.15 1jxfA33 THR 22 HB 0.05 -0.05 0.14 -0.04 4.32 4.41 1jxfA33 THR 22 HG23 0.05 0.03 -0.05 -0.04 1.22 1.21 1jxfA33 ILE 23 H 0.15 0.22 0.08 -0.55 8.25 8.16 1jxfA33 ILE 23 HA 0.03 0.18 0.86 -0.75 4.18 4.51 1jxfA33 ILE 23 HB 0.00 -0.10 0.10 -0.04 1.89 1.85 1jxfA33 ILE 23 HG12 0.15 -0.05 -0.13 -0.04 1.49 1.41 1jxfA33 ILE 23 HG13 0.31 0.02 -0.05 -0.04 1.21 1.45 1jxfA33 ILE 23 HG23 -0.05 0.01 -0.20 -0.04 0.93 0.64 1jxfA33 ILE 23 HD13 0.09 -0.02 -0.11 -0.04 0.88 0.80 1jxfA33 LYS 24 H 0.03 0.05 0.12 -0.55 8.42 8.07 1jxfA33 LYS 24 HA 0.04 0.34 0.57 -0.75 4.32 4.52 1jxfA33 LYS 24 HB2 0.02 -0.05 0.06 -0.04 1.87 1.86 1jxfA33 LYS 24 HB3 0.03 0.01 0.12 -0.04 1.79 1.90 1jxfA33 LYS 24 HG2 0.02 0.08 0.03 -0.04 1.46 1.55 1jxfA33 LYS 24 HG3 0.02 -0.06 -0.01 -0.04 1.46 1.37 1jxfA33 LYS 24 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1jxfA33 LYS 24 HD3 0.00 -0.00 0.02 -0.04 1.68 1.67 1jxfA33 LYS 24 HE2 0.01 0.03 0.02 -0.04 2.99 3.02 1jxfA33 LYS 24 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1jxfA33 ALA 25 H 0.04 0.30 0.13 -0.55 8.40 8.32 1jxfA33 ALA 25 HA 0.08 0.22 0.82 -0.75 4.34 4.70 1jxfA33 ALA 25 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1jxfA33 GLY 26 H 0.09 0.51 0.20 -0.55 8.43 8.68 1jxfA33 GLY 26 HA2 0.05 -0.08 0.26 -0.51 4.01 3.73 1jxfA33 GLY 26 HA3 0.03 0.11 0.69 -0.51 4.01 4.34 1jxfA33 GLU 27 H 0.05 0.05 -0.11 -0.55 8.60 8.04 1jxfA33 GLU 27 HA -0.02 0.15 0.49 -0.75 4.29 4.17 1jxfA33 GLU 27 HB2 0.00 -0.12 0.08 -0.04 2.09 2.01 1jxfA33 GLU 27 HB3 -0.06 0.04 0.06 -0.04 1.99 1.99 1jxfA33 GLU 27 HG2 -0.04 0.12 0.08 -0.04 2.34 2.46 1jxfA33 GLU 27 HG3 -0.07 -0.11 0.27 -0.04 2.34 2.39 1jxfA33 GLU 28 H -0.11 0.18 0.25 -0.55 8.60 8.38 1jxfA33 GLU 28 HA -0.18 0.05 1.08 -0.75 4.29 4.49 1jxfA33 GLU 28 HB2 -0.08 0.26 0.33 -0.04 2.09 2.56 1jxfA33 GLU 28 HB3 -0.05 -0.03 0.04 -0.04 1.99 1.91 1jxfA33 GLU 28 HG2 -0.14 0.01 -0.27 -0.04 2.34 1.91 1jxfA33 GLU 28 HG3 -0.06 0.02 0.00 -0.04 2.34 2.26 1jxfA33 VAL 29 H -0.27 0.43 0.33 -0.55 8.24 8.17 1jxfA33 VAL 29 HA -0.48 0.26 0.94 -0.75 4.13 4.10 1jxfA33 VAL 29 HB -0.74 -0.04 -0.11 -0.04 2.12 1.19 1jxfA33 VAL 29 HG13 -1.33 0.00 -0.19 -0.04 0.97 -0.59 1jxfA33 VAL 29 HG23 -1.72 0.04 -0.39 -0.04 0.95 -1.16 1jxfA33 LYS 30 H -0.58 0.32 0.18 -0.55 8.42 7.79 1jxfA33 LYS 30 HA -0.06 0.33 1.01 -0.75 4.32 4.84 1jxfA33 LYS 30 HB2 -0.13 -0.02 -0.09 -0.04 1.87 1.59 1jxfA33 LYS 30 HB3 -0.18 -0.03 0.10 -0.04 1.79 1.64 1jxfA33 LYS 30 HG2 -0.02 0.03 0.13 -0.04 1.46 1.56 1jxfA33 LYS 30 HG3 -0.02 0.02 0.07 -0.04 1.46 1.50 1jxfA33 LYS 30 HD2 -0.08 -0.05 -0.09 -0.04 1.69 1.43 1jxfA33 LYS 30 HD3 -0.04 0.00 -0.09 -0.04 1.68 1.51 1jxfA33 LYS 30 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 1jxfA33 LYS 30 HE3 -0.06 -0.02 -0.05 -0.04 2.99 2.82 1jxfA33 TRP 31 H 0.18 0.49 0.29 -0.55 7.97 8.38 1jxfA33 TRP 31 HA -0.03 0.42 1.01 -0.75 4.62 5.27 1jxfA33 TRP 31 HB2 -0.01 -0.09 -0.01 -0.04 3.23 3.08 1jxfA33 TRP 31 HB3 -0.00 0.03 -0.08 -0.04 3.23 3.13 1jxfA33 TRP 31 HD1 0.07 -0.02 -0.21 -0.04 7.22 7.01 1jxfA33 TRP 31 HE1 -0.31 0.01 -0.20 -0.04 10.20 9.66 1jxfA33 TRP 31 HE3 -0.06 -0.02 -0.47 -0.04 7.59 7.00 1jxfA33 TRP 31 HZ2 -0.64 -0.01 -0.22 -0.04 7.44 6.53 1jxfA33 TRP 31 HZ3 0.11 -0.01 -0.34 -0.04 7.13 6.85 1jxfA33 TRP 31 HH2 0.42 -0.04 -0.23 -0.04 7.19 7.30 1jxfA33 VAL 32 H 0.14 0.34 0.36 -0.55 8.24 8.52 1jxfA33 VAL 32 HA -0.02 0.12 0.92 -0.75 4.13 4.40 1jxfA33 VAL 32 HB -0.01 0.02 0.06 -0.04 2.12 2.15 1jxfA33 VAL 32 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.81 1jxfA33 VAL 32 HG23 -0.03 0.04 -0.22 -0.04 0.95 0.70 1jxfA33 ASN 33 H -0.06 0.12 0.11 -0.55 8.53 8.15 1jxfA33 ASN 33 HA -0.01 0.14 0.78 -0.75 4.76 4.91 1jxfA33 ASN 33 HB2 -0.03 0.03 -0.05 -0.04 2.88 2.79 1jxfA33 ASN 33 HB3 -0.08 0.05 0.05 -0.04 2.79 2.77 1jxfA33 ASN 33 HD21 -0.04 -0.01 -0.17 -0.04 7.03 6.77 1jxfA33 ASN 33 HD22 -0.04 0.02 0.21 -0.04 7.74 7.89 1jxfA33 ASN 34 H -0.05 0.20 0.04 -0.55 8.53 8.18 1jxfA33 ASN 34 HA -0.03 0.14 0.90 -0.75 4.76 5.02 1jxfA33 ASN 34 HB2 -0.05 0.49 0.28 -0.04 2.88 3.56 1jxfA33 ASN 34 HB3 -0.04 -0.07 0.10 -0.04 2.79 2.73 1jxfA33 ASN 34 HD21 -0.03 0.19 -0.24 -0.04 7.03 6.91 1jxfA33 ASN 34 HD22 -0.02 -0.12 -0.10 -0.04 7.74 7.46 1jxfA33 LYS 35 H -0.08 0.33 0.21 -0.55 8.42 8.33 1jxfA33 LYS 35 HA -0.04 0.21 0.84 -0.75 4.32 4.58 1jxfA33 LYS 35 HB2 -0.06 0.09 -0.02 -0.04 1.87 1.83 1jxfA33 LYS 35 HB3 -0.06 -0.11 0.02 -0.04 1.79 1.60 1jxfA33 LYS 35 HG2 -0.03 0.08 -0.27 -0.04 1.46 1.19 1jxfA33 LYS 35 HG3 -0.03 0.06 -0.12 -0.04 1.46 1.32 1jxfA33 LYS 35 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 1jxfA33 LYS 35 HD3 -0.03 -0.13 0.11 -0.04 1.68 1.59 1jxfA33 LYS 35 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 1jxfA33 LYS 35 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1jxfA33 LEU 36 H -0.07 0.13 0.06 -0.55 8.37 7.94 1jxfA33 LEU 36 HA -0.08 0.05 0.32 -0.75 4.35 3.89 1jxfA33 LEU 36 HB2 -0.39 0.15 -0.09 -0.04 1.64 1.27 1jxfA33 LEU 36 HB3 -0.43 0.02 0.09 -0.04 1.64 1.28 1jxfA33 LEU 36 HG -0.19 -0.13 -0.30 -0.04 1.64 0.98 1jxfA33 LEU 36 HD13 -0.07 0.03 -0.03 -0.04 0.93 0.82 1jxfA33 LEU 36 HD23 -0.10 -0.01 -0.48 -0.04 0.89 0.25 1jxfA33 SER 37 H 0.02 0.12 0.04 -0.55 8.46 8.10 1jxfA33 SER 37 HA 0.22 0.18 0.56 -0.75 4.49 4.70 1jxfA33 SER 37 HB2 0.13 0.10 -0.05 -0.04 3.95 4.09 1jxfA33 SER 37 HB3 0.10 -0.01 -0.07 -0.04 3.93 3.90 1jxfA33 PRO 38 HA 0.20 0.15 0.45 -0.51 4.44 4.72 1jxfA33 PRO 38 HB2 0.25 -0.11 -0.01 -0.04 2.28 2.37 1jxfA33 PRO 38 HB3 0.50 0.25 0.14 -0.04 2.02 2.87 1jxfA33 PRO 38 HG2 0.20 -0.00 0.06 -0.04 2.03 2.24 1jxfA33 PRO 38 HG3 0.23 0.02 0.07 -0.04 2.03 2.31 1jxfA33 PRO 38 HD2 0.13 0.06 0.24 -0.04 3.68 4.07 1jxfA33 PRO 38 HD3 0.10 0.11 0.30 -0.04 3.65 4.13 1jxfA33 HIS 39 H 0.17 0.23 0.19 -0.55 8.41 8.45 1jxfA33 HIS 39 HA 0.09 0.09 0.86 -0.75 4.63 4.91 1jxfA33 HIS 39 HB2 0.02 0.05 0.05 -0.04 3.26 3.35 1jxfA33 HIS 39 HB3 0.02 -0.01 -0.02 -0.04 3.20 3.15 1jxfA33 HIS 39 HD2 0.09 -0.00 -0.43 -0.04 6.97 6.58 1jxfA33 HIS 39 HE1 -0.16 -0.08 0.03 -0.04 7.75 7.49 1jxfA33 ASN 40 H 0.01 0.08 0.15 -0.55 8.53 8.23 1jxfA33 ASN 40 HA 0.13 0.18 0.78 -0.75 4.76 5.10 1jxfA33 ASN 40 HB2 0.02 0.11 0.11 -0.04 2.88 3.08 1jxfA33 ASN 40 HB3 0.04 0.22 0.09 -0.04 2.79 3.09 1jxfA33 ASN 40 HD21 0.01 0.12 -0.03 -0.04 7.03 7.09 1jxfA33 ASN 40 HD22 0.02 -0.11 0.02 -0.04 7.74 7.63 1jxfA33 ILE 41 H -0.01 0.34 0.11 -0.55 8.25 8.14 1jxfA33 ILE 41 HA -0.02 0.17 0.86 -0.75 4.18 4.44 1jxfA33 ILE 41 HB -0.30 -0.03 0.05 -0.04 1.89 1.58 1jxfA33 ILE 41 HG12 0.04 0.03 -0.17 -0.04 1.49 1.34 1jxfA33 ILE 41 HG13 0.05 0.01 -0.72 -0.04 1.21 0.51 1jxfA33 ILE 41 HG23 -1.08 0.01 -0.18 -0.04 0.93 -0.37 1jxfA33 ILE 41 HD13 -0.28 -0.01 -0.18 -0.04 0.88 0.37 1jxfA33 VAL 42 H -0.05 0.32 0.15 -0.55 8.24 8.11 1jxfA33 VAL 42 HA -0.10 0.05 0.85 -0.75 4.13 4.17 1jxfA33 VAL 42 HB 0.02 -0.01 -0.04 -0.04 2.12 2.05 1jxfA33 VAL 42 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.83 1jxfA33 VAL 42 HG23 0.12 0.03 0.03 -0.04 0.95 1.08 1jxfA33 PHE 43 H 0.03 0.21 0.04 -0.55 8.34 8.07 1jxfA33 PHE 43 HA -0.17 0.31 0.81 -0.75 4.62 4.81 1jxfA33 PHE 43 HB2 -0.09 -0.02 -0.15 -0.04 3.15 2.85 1jxfA33 PHE 43 HB3 0.01 -0.04 -0.01 -0.04 3.06 2.98 1jxfA33 PHE 43 HD2 -0.05 0.20 -0.52 -0.04 7.28 6.87 1jxfA33 PHE 43 HE2 0.29 0.04 -0.60 -0.04 7.38 7.07 1jxfA33 PHE 43 HZ 0.32 0.01 -0.26 -0.04 7.32 7.36 1jxfA33 ALA 44 H -0.17 0.37 0.14 -0.55 8.40 8.19 1jxfA33 ALA 44 HA 0.06 0.04 0.58 -0.75 4.34 4.26 1jxfA33 ALA 44 HB3 0.09 0.03 0.05 -0.04 1.41 1.54 1jxfA33 ALA 45 H 0.03 0.16 0.17 -0.55 8.40 8.22 1jxfA33 ALA 45 HA -0.05 -0.07 0.29 -0.75 4.34 3.76 1jxfA33 ALA 45 HB3 -0.02 0.07 0.01 -0.04 1.41 1.43 1jxfA33 ASP 46 H -0.08 0.09 0.27 -0.55 8.40 8.13 1jxfA33 ASP 46 HA -0.02 0.19 0.96 -0.75 4.63 5.00 1jxfA33 ASP 46 HB2 -0.01 -0.01 0.22 -0.04 2.71 2.86 1jxfA33 ASP 46 HB3 0.02 0.04 0.12 -0.04 2.70 2.84 1jxfA33 GLY 47 H -0.08 0.29 -0.24 -0.55 8.43 7.86 1jxfA33 GLY 47 HA2 -0.08 0.02 0.33 -0.51 4.01 3.77 1jxfA33 GLY 47 HA3 -0.11 0.22 0.85 -0.51 4.01 4.46 1jxfA33 VAL 48 H -0.24 0.01 -0.31 -0.55 8.24 7.14 1jxfA33 VAL 48 HA -0.23 0.21 0.62 -0.75 4.13 3.98 1jxfA33 VAL 48 HB -0.88 -0.04 -0.13 -0.04 2.12 1.03 1jxfA33 VAL 48 HG13 -0.31 -0.03 -0.12 -0.04 0.97 0.47 1jxfA33 VAL 48 HG23 -0.46 0.01 -0.04 -0.04 0.95 0.42 1jxfA33 ASP 49 H -0.10 0.07 0.09 -0.55 8.40 7.92 1jxfA33 ASP 49 HA -0.04 0.22 0.45 -0.75 4.63 4.51 1jxfA33 ASP 49 HB2 -0.01 0.02 0.12 -0.04 2.71 2.79 1jxfA33 ASP 49 HB3 -0.01 -0.24 0.04 -0.04 2.70 2.46 1jxfA33 ALA 50 H -0.01 0.15 0.18 -0.55 8.40 8.17 1jxfA33 ALA 50 HA -0.00 0.21 0.65 -0.75 4.34 4.44 1jxfA33 ALA 50 HB3 -0.01 0.04 0.12 -0.04 1.41 1.53 1jxfA33 ASP 51 H -0.01 0.15 0.14 -0.55 8.40 8.13 1jxfA33 ASP 51 HA -0.01 0.14 0.35 -0.75 4.63 4.35 1jxfA33 ASP 51 HB2 -0.00 -0.07 0.14 -0.04 2.71 2.73 1jxfA33 ASP 51 HB3 -0.00 0.08 -0.04 -0.04 2.70 2.70 1jxfA33 THR 52 H 0.01 -0.03 -0.54 -0.55 8.28 7.17 1jxfA33 THR 52 HA 0.01 0.12 0.44 -0.75 4.39 4.20 1jxfA33 THR 52 HB 0.06 -0.05 -0.04 -0.04 4.32 4.24 1jxfA33 THR 52 HG23 0.17 0.03 -0.06 -0.04 1.22 1.31 1jxfA33 ALA 53 H 0.05 0.31 -0.23 -0.55 8.40 7.98 1jxfA33 ALA 53 HA -0.01 0.01 0.44 -0.75 4.34 4.03 1jxfA33 ALA 53 HB3 0.09 0.10 0.10 -0.04 1.41 1.66 1jxfA33 ALA 54 H -0.01 0.11 -0.94 -0.55 8.40 7.02 1jxfA33 ALA 54 HA -0.02 0.04 0.49 -0.75 4.34 4.09 1jxfA33 ALA 54 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1jxfA33 LYS 55 H -0.05 0.32 0.06 -0.55 8.42 8.20 1jxfA33 LYS 55 HA -0.12 0.16 0.69 -0.75 4.32 4.29 1jxfA33 LYS 55 HB2 -0.04 0.02 0.20 -0.04 1.87 2.01 1jxfA33 LYS 55 HB3 -0.06 -0.01 0.03 -0.04 1.79 1.72 1jxfA33 LYS 55 HG2 -0.07 0.05 0.06 -0.04 1.46 1.46 1jxfA33 LYS 55 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 1jxfA33 LYS 55 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 1jxfA33 LYS 55 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.62 1jxfA33 LYS 55 HE2 -0.04 0.03 0.02 -0.04 2.99 2.96 1jxfA33 LYS 55 HE3 -0.05 0.02 0.05 -0.04 2.99 2.97 1jxfA33 LEU 56 H -0.08 0.37 0.06 -0.55 8.37 8.17 1jxfA33 LEU 56 HA -0.02 -0.03 0.41 -0.75 4.35 3.95 1jxfA33 LEU 56 HB2 -0.18 0.15 0.17 -0.04 1.64 1.73 1jxfA33 LEU 56 HB3 -0.28 -0.04 -0.11 -0.04 1.64 1.17 1jxfA33 LEU 56 HG -0.02 -0.18 0.09 -0.04 1.64 1.48 1jxfA33 LEU 56 HD13 -0.19 0.10 0.07 -0.04 0.93 0.87 1jxfA33 LEU 56 HD23 -0.48 -0.01 -0.18 -0.04 0.89 0.18 1jxfA33 SER 57 H -0.08 0.14 -0.74 -0.55 8.46 7.24 1jxfA33 SER 57 HA 0.06 0.02 0.41 -0.75 4.49 4.23 1jxfA33 SER 57 HB2 -0.03 -0.28 0.11 -0.04 3.95 3.71 1jxfA33 SER 57 HB3 0.09 0.10 0.20 -0.04 3.93 4.29 1jxfA33 HIS 58 H -0.14 0.46 0.34 -0.55 8.41 8.53 1jxfA33 HIS 58 HA -0.34 0.18 0.98 -0.75 4.63 4.70 1jxfA33 HIS 58 HB2 -0.64 0.10 0.28 -0.04 3.26 2.97 1jxfA33 HIS 58 HB3 -1.27 -0.15 0.08 -0.04 3.20 1.81 1jxfA33 HIS 58 HD2 -0.94 -0.08 0.03 -0.04 6.97 5.94 1jxfA33 HIS 58 HE1 0.08 -0.03 -0.24 -0.04 7.75 7.52 1jxfA33 LYS 59 H -0.14 0.27 0.00 -0.55 8.42 8.00 1jxfA33 LYS 59 HA -0.04 0.14 0.69 -0.75 4.32 4.35 1jxfA33 LYS 59 HB2 -0.06 0.04 0.08 -0.04 1.87 1.89 1jxfA33 LYS 59 HB3 -0.03 0.01 0.18 -0.04 1.79 1.91 1jxfA33 LYS 59 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.38 1jxfA33 LYS 59 HG3 -0.02 -0.00 -0.02 -0.04 1.46 1.38 1jxfA33 LYS 59 HD2 -0.01 0.00 0.03 -0.04 1.69 1.68 1jxfA33 LYS 59 HD3 -0.00 0.02 0.04 -0.04 1.68 1.70 1jxfA33 LYS 59 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1jxfA33 LYS 59 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1jxfA33 GLY 60 H -0.12 0.04 -0.71 -0.55 8.43 7.09 1jxfA33 GLY 60 HA2 -0.01 0.15 0.59 -0.51 4.01 4.24 1jxfA33 GLY 60 HA3 0.04 0.03 0.25 -0.51 4.01 3.83 1jxfA33 LEU 61 H -0.07 0.21 0.14 -0.55 8.37 8.10 1jxfA33 LEU 61 HA -0.09 0.18 0.80 -0.75 4.35 4.49 1jxfA33 LEU 61 HB2 -0.18 -0.01 -0.04 -0.04 1.64 1.37 1jxfA33 LEU 61 HB3 -1.23 -0.00 -0.14 -0.04 1.64 0.23 1jxfA33 LEU 61 HG 0.29 0.01 -0.08 -0.04 1.64 1.82 1jxfA33 LEU 61 HD13 0.15 0.00 -0.06 -0.04 0.93 0.99 1jxfA33 LEU 61 HD23 0.04 -0.01 -0.26 -0.04 0.89 0.62 1jxfA33 ALA 62 H -0.15 0.15 0.01 -0.55 8.40 7.86 1jxfA33 ALA 62 HA -0.25 0.15 0.97 -0.75 4.34 4.45 1jxfA33 ALA 62 HB3 -0.05 0.07 0.07 -0.04 1.41 1.46 1jxfA33 PHE 63 H -0.10 0.06 0.13 -0.55 8.34 7.87 1jxfA33 PHE 63 HA 0.02 0.22 0.91 -0.75 4.62 5.01 1jxfA33 PHE 63 HB2 0.01 -0.04 0.06 -0.04 3.15 3.14 1jxfA33 PHE 63 HB3 0.01 0.04 -0.03 -0.04 3.06 3.04 1jxfA33 PHE 63 HD2 0.03 0.13 -0.18 -0.04 7.28 7.22 1jxfA33 PHE 63 HE2 0.03 0.02 -0.09 -0.04 7.38 7.30 1jxfA33 PHE 63 HZ 0.03 0.02 -0.09 -0.04 7.32 7.25 1jxfA33 ALA 64 H 0.09 0.01 0.14 -0.55 8.40 8.09 1jxfA33 ALA 64 HA 0.06 0.13 0.57 -0.75 4.34 4.34 1jxfA33 ALA 64 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 1jxfA33 ALA 65 H 0.02 0.18 0.10 -0.55 8.40 8.16 1jxfA33 ALA 65 HA -0.01 0.10 0.38 -0.75 4.34 4.05 1jxfA33 ALA 65 HB3 -0.00 0.03 0.17 -0.04 1.41 1.57 1jxfA33 GLY 66 H -0.04 0.54 0.17 -0.55 8.43 8.54 1jxfA33 GLY 66 HA2 -0.04 0.06 0.29 -0.51 4.01 3.81 1jxfA33 GLY 66 HA3 -0.03 0.06 0.43 -0.51 4.01 3.97 1jxfA33 GLU 67 H -0.10 0.15 0.18 -0.55 8.60 8.28 1jxfA33 GLU 67 HA -0.13 0.23 1.09 -0.75 4.29 4.73 1jxfA33 GLU 67 HB2 -0.15 0.02 0.19 -0.04 2.09 2.11 1jxfA33 GLU 67 HB3 -0.35 0.01 0.11 -0.04 1.99 1.72 1jxfA33 GLU 67 HG2 -0.08 0.10 0.01 -0.04 2.34 2.33 1jxfA33 GLU 67 HG3 -0.09 -0.10 0.06 -0.04 2.34 2.16 1jxfA33 SER 68 H -0.13 0.20 0.14 -0.55 8.46 8.12 1jxfA33 SER 68 HA -0.21 0.17 1.05 -0.75 4.49 4.76 1jxfA33 SER 68 HB2 -0.02 0.13 0.20 -0.04 3.95 4.22 1jxfA33 SER 68 HB3 -0.06 -0.11 0.14 -0.04 3.93 3.86 1jxfA33 PHE 69 H 0.05 0.19 0.26 -0.55 8.34 8.28 1jxfA33 PHE 69 HA -0.02 0.20 0.87 -0.75 4.62 4.92 1jxfA33 PHE 69 HB2 -0.19 -0.06 0.03 -0.04 3.15 2.88 1jxfA33 PHE 69 HB3 -0.95 0.09 0.04 -0.04 3.06 2.19 1jxfA33 PHE 69 HD2 -0.19 0.03 -0.05 -0.04 7.28 7.03 1jxfA33 PHE 69 HE2 -0.05 -0.01 -0.09 -0.04 7.38 7.18 1jxfA33 PHE 69 HZ -0.06 -0.06 -0.20 -0.04 7.32 6.96 1jxfA33 THR 70 H 0.37 0.28 0.22 -0.55 8.28 8.61 1jxfA33 THR 70 HA 0.21 0.31 0.90 -0.75 4.39 5.06 1jxfA33 THR 70 HB 0.15 -0.03 0.01 -0.04 4.32 4.41 1jxfA33 THR 70 HG23 0.04 0.01 0.10 -0.04 1.22 1.33 1jxfA33 SER 71 H 0.13 0.41 0.34 -0.55 8.46 8.79 1jxfA33 SER 71 HA 0.20 0.24 0.79 -0.75 4.49 4.96 1jxfA33 SER 71 HB2 0.34 -0.03 0.07 -0.04 3.95 4.29 1jxfA33 SER 71 HB3 0.69 0.14 -0.24 -0.04 3.93 4.49 1jxfA33 THR 72 H 0.12 0.22 0.11 -0.55 8.28 8.18 1jxfA33 THR 72 HA 0.05 0.22 1.02 -0.75 4.39 4.93 1jxfA33 THR 72 HB 0.04 -0.06 0.14 -0.04 4.32 4.40 1jxfA33 THR 72 HG23 0.03 0.04 -0.07 -0.04 1.22 1.18 1jxfA33 PHE 73 H 0.17 0.65 0.14 -0.55 8.34 8.74 1jxfA33 PHE 73 HA -0.10 0.09 0.62 -0.75 4.62 4.47 1jxfA33 PHE 73 HB2 -0.02 0.15 -0.03 -0.04 3.15 3.21 1jxfA33 PHE 73 HB3 -0.00 0.00 0.07 -0.04 3.06 3.09 1jxfA33 PHE 73 HD2 -0.06 -0.06 -0.44 -0.04 7.28 6.68 1jxfA33 PHE 73 HE2 0.09 0.02 -0.20 -0.04 7.38 7.25 1jxfA33 PHE 73 HZ 0.28 0.03 -0.20 -0.04 7.32 7.40 1jxfA33 THR 74 H 0.07 0.28 -0.22 -0.55 8.28 7.86 1jxfA33 THR 74 HA 0.06 0.11 0.51 -0.75 4.39 4.32 1jxfA33 THR 74 HB 0.04 -0.05 0.08 -0.04 4.32 4.35 1jxfA33 THR 74 HG23 0.03 0.01 -0.15 -0.04 1.22 1.07 1jxfA33 GLU 75 H 0.06 0.03 0.04 -0.55 8.60 8.18 1jxfA33 GLU 75 HA 0.03 0.18 0.44 -0.75 4.29 4.18 1jxfA33 GLU 75 HB2 0.06 -0.07 0.11 -0.04 2.09 2.15 1jxfA33 GLU 75 HB3 0.05 -0.04 -0.10 -0.04 1.99 1.86 1jxfA33 GLU 75 HG2 0.01 0.09 0.02 -0.04 2.34 2.42 1jxfA33 GLU 75 HG3 0.01 -0.05 0.01 -0.04 2.34 2.27 1jxfA33 PRO 76 HA 0.02 -0.00 0.39 -0.51 4.44 4.34 1jxfA33 PRO 76 HB2 -0.01 0.07 0.03 -0.04 2.28 2.33 1jxfA33 PRO 76 HB3 0.02 -0.08 -0.06 -0.04 2.02 1.86 1jxfA33 PRO 76 HG2 -0.00 0.02 0.13 -0.04 2.03 2.13 1jxfA33 PRO 76 HG3 0.01 0.04 0.09 -0.04 2.03 2.14 1jxfA33 PRO 76 HD2 0.00 0.03 0.17 -0.04 3.68 3.84 1jxfA33 PRO 76 HD3 0.02 0.27 0.28 -0.04 3.65 4.18 1jxfA33 GLY 77 H -0.04 0.11 0.16 -0.55 8.43 8.11 1jxfA33 GLY 77 HA2 -0.13 0.19 0.53 -0.51 4.01 4.09 1jxfA33 GLY 77 HA3 -0.29 -0.09 0.21 -0.51 4.01 3.33 1jxfA33 THR 78 H -0.38 0.12 -0.08 -0.55 8.28 7.39 1jxfA33 THR 78 HA -0.08 0.27 0.86 -0.75 4.39 4.69 1jxfA33 THR 78 HB -0.10 -0.01 0.13 -0.04 4.32 4.30 1jxfA33 THR 78 HG23 -0.01 0.00 -0.00 -0.04 1.22 1.17 1jxfA33 TYR 79 H 0.01 0.09 -0.03 -0.55 8.29 7.81 1jxfA33 TYR 79 HA -0.19 0.02 0.57 -0.75 4.56 4.21 1jxfA33 TYR 79 HB2 -0.62 -0.01 -0.02 -0.04 3.06 2.37 1jxfA33 TYR 79 HB3 -1.77 0.05 -0.14 -0.04 2.98 1.08 1jxfA33 TYR 79 HD2 -0.56 0.03 -0.14 -0.04 7.15 6.43 1jxfA33 TYR 79 HE2 -0.28 0.07 -0.14 -0.04 6.85 6.46 1jxfA33 THR 80 H 0.26 0.19 0.13 -0.55 8.28 8.31 1jxfA33 THR 80 HA 0.28 0.24 1.06 -0.75 4.39 5.22 1jxfA33 THR 80 HB 0.04 0.01 0.21 -0.04 4.32 4.54 1jxfA33 THR 80 HG23 -0.04 -0.00 -0.06 -0.04 1.22 1.08 1jxfA33 TYR 81 H -0.10 0.32 0.12 -0.55 8.29 8.08 1jxfA33 TYR 81 HA -0.76 0.18 1.14 -0.75 4.56 4.38 1jxfA33 TYR 81 HB2 -0.98 0.11 -0.01 -0.04 3.06 2.13 1jxfA33 TYR 81 HB3 -2.99 -0.11 -0.15 -0.04 2.98 -0.31 1jxfA33 TYR 81 HD2 -0.09 -0.01 -0.23 -0.04 7.15 6.78 1jxfA33 TYR 81 HE2 0.45 0.01 -0.25 -0.04 6.85 7.02 1jxfA33 TYR 82 H -0.53 0.24 0.18 -0.55 8.29 7.62 1jxfA33 TYR 82 HA -0.44 0.14 0.72 -0.75 4.56 4.23 1jxfA33 TYR 82 HB2 -0.03 0.05 0.09 -0.04 3.06 3.12 1jxfA33 TYR 82 HB3 -0.21 0.00 -0.04 -0.04 2.98 2.69 1jxfA33 TYR 82 HD2 -0.05 -0.02 -0.33 -0.04 7.15 6.71 1jxfA33 TYR 82 HE2 -0.01 -0.01 -0.09 -0.04 6.85 6.71 1jxfA33 CYS 83 H 0.36 0.34 0.03 -0.55 8.50 8.68 1jxfA33 CYS 83 HA 0.20 0.18 0.65 -0.75 4.58 4.85 1jxfA33 CYS 83 HB2 0.39 0.07 0.09 -0.04 2.97 3.48 1jxfA33 CYS 83 HB3 0.29 -0.23 0.07 -0.04 2.97 3.05 1jxfA33 GLU 84 H 0.07 0.16 0.11 -0.55 8.60 8.40 1jxfA33 GLU 84 HA 0.01 0.04 0.23 -0.75 4.29 3.82 1jxfA33 GLU 84 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.13 1jxfA33 GLU 84 HB3 -0.04 0.05 -0.05 -0.04 1.99 1.91 1jxfA33 GLU 84 HG2 0.04 0.01 0.03 -0.04 2.34 2.37 1jxfA33 GLU 84 HG3 0.05 -0.02 0.03 -0.04 2.34 2.35 1jxfA33 PRO 85 HA -0.18 0.14 0.55 -0.51 4.44 4.43 1jxfA33 PRO 85 HB2 -0.71 0.05 -0.04 -0.04 2.28 1.54 1jxfA33 PRO 85 HB3 -0.24 0.04 0.05 -0.04 2.02 1.83 1jxfA33 PRO 85 HG2 -0.50 0.04 0.03 -0.04 2.03 1.56 1jxfA33 PRO 85 HG3 -0.21 0.09 0.03 -0.04 2.03 1.90 1jxfA33 PRO 85 HD2 -0.11 -0.10 -0.27 -0.04 3.68 3.16 1jxfA33 PRO 85 HD3 -0.10 0.09 0.08 -0.04 3.65 3.67 1jxfA33 HIS 86 H -0.20 0.03 -0.19 -0.55 8.41 7.50 1jxfA33 HIS 86 HA 0.00 0.21 0.73 -0.75 4.63 4.81 1jxfA33 HIS 86 HB2 0.12 -0.03 0.26 -0.04 3.26 3.57 1jxfA33 HIS 86 HB3 0.07 -0.04 0.19 -0.04 3.20 3.38 1jxfA33 HIS 86 HD2 0.04 0.04 -0.03 -0.04 6.97 6.98 1jxfA33 HIS 86 HE1 0.07 0.09 -0.02 -0.04 7.75 7.85 1jxfA33 ARG 87 H -0.10 0.38 -0.67 -0.55 8.46 7.51 1jxfA33 ARG 87 HA -0.14 -0.06 0.53 -0.75 4.34 3.91 1jxfA33 ARG 87 HB2 -0.98 -0.09 0.07 -0.04 1.90 0.86 1jxfA33 ARG 87 HB3 -0.46 0.09 -0.11 -0.04 1.80 1.27 1jxfA33 ARG 87 HG2 -0.19 0.24 0.03 -0.04 1.67 1.71 1jxfA33 ARG 87 HG3 -0.19 -0.04 -0.04 -0.04 1.67 1.36 1jxfA33 ARG 87 HD2 -0.16 -0.03 0.03 -0.04 3.22 3.02 1jxfA33 ARG 87 HD3 -0.33 -0.06 0.05 -0.04 3.22 2.84 1jxfA33 GLY 88 H 0.05 0.33 -0.40 -0.55 8.43 7.86 1jxfA33 GLY 88 HA2 0.02 -0.03 0.22 -0.51 4.01 3.71 1jxfA33 GLY 88 HA3 -0.03 0.24 0.86 -0.51 4.01 4.58 1jxfA33 ALA 89 H 0.09 0.15 0.10 -0.55 8.40 8.20 1jxfA33 ALA 89 HA 0.05 0.29 0.89 -0.75 4.34 4.81 1jxfA33 ALA 89 HB3 0.12 0.03 0.10 -0.04 1.41 1.61 1jxfA33 GLY 90 H 0.06 0.11 -0.16 -0.55 8.43 7.90 1jxfA33 GLY 90 HA2 0.05 0.04 0.32 -0.51 4.01 3.91 1jxfA33 GLY 90 HA3 0.05 0.24 0.86 -0.51 4.01 4.65 1jxfA33 MET 91 H 0.13 0.04 -0.14 -0.55 8.47 7.96 1jxfA33 MET 91 HA 0.24 0.18 1.11 -0.75 4.52 5.30 1jxfA33 MET 91 HB2 0.25 -0.07 -0.01 -0.04 2.15 2.28 1jxfA33 MET 91 HB3 0.08 0.21 0.08 -0.04 2.03 2.37 1jxfA33 MET 91 HG2 0.19 -0.14 0.20 -0.04 2.63 2.84 1jxfA33 MET 91 HG3 0.45 0.01 0.16 -0.04 2.56 3.15 1jxfA33 MET 91 HE3 -0.17 -0.02 -0.14 -0.04 2.10 1.72 1jxfA33 VAL 92 H 0.18 0.31 0.29 -0.55 8.24 8.47 1jxfA33 VAL 92 HA -0.39 0.12 0.80 -0.75 4.13 3.90 1jxfA33 VAL 92 HB -0.06 0.01 -0.08 -0.04 2.12 1.95 1jxfA33 VAL 92 HG13 -0.12 0.03 -0.04 -0.04 0.97 0.79 1jxfA33 VAL 92 HG23 0.03 0.03 -0.27 -0.04 0.95 0.70 1jxfA33 GLY 93 H -0.76 0.29 0.25 -0.55 8.43 7.66 1jxfA33 GLY 93 HA2 -0.55 0.29 1.04 -0.51 4.01 4.29 1jxfA33 GLY 93 HA3 -2.39 0.02 0.38 -0.51 4.01 1.51 1jxfA33 LYS 94 H 0.03 0.77 0.36 -0.55 8.42 9.04 1jxfA33 LYS 94 HA 0.12 0.18 1.09 -0.75 4.32 4.95 1jxfA33 LYS 94 HB2 0.01 -0.04 -0.04 -0.04 1.87 1.76 1jxfA33 LYS 94 HB3 0.07 -0.03 0.01 -0.04 1.79 1.80 1jxfA33 LYS 94 HG2 0.06 0.08 0.02 -0.04 1.46 1.57 1jxfA33 LYS 94 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 1jxfA33 LYS 94 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 1jxfA33 LYS 94 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 1jxfA33 LYS 94 HE2 0.04 0.03 -0.08 -0.04 2.99 2.93 1jxfA33 LYS 94 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1jxfA33 VAL 95 H 0.32 0.78 0.32 -0.55 8.24 9.11 1jxfA33 VAL 95 HA 0.30 0.18 1.03 -0.75 4.13 4.88 1jxfA33 VAL 95 HB 0.45 0.09 0.05 -0.04 2.12 2.67 1jxfA33 VAL 95 HG13 -0.23 -0.06 -0.20 -0.04 0.97 0.43 1jxfA33 VAL 95 HG23 0.75 -0.01 -0.18 -0.04 0.95 1.48 1jxfA33 VAL 96 H 0.17 0.43 0.21 -0.55 8.24 8.51 1jxfA33 VAL 96 HA 0.03 0.21 0.97 -0.75 4.13 4.59 1jxfA33 VAL 96 HB 0.08 -0.01 0.04 -0.04 2.12 2.19 1jxfA33 VAL 96 HG13 0.04 0.02 -0.13 -0.04 0.97 0.86 1jxfA33 VAL 96 HG23 0.04 0.03 -0.22 -0.04 0.95 0.76 1jxfA33 VAL 97 H 0.00 0.29 0.13 -0.55 8.24 8.12 1jxfA33 VAL 97 HA 0.12 0.17 0.65 -0.75 4.13 4.32 1jxfA33 VAL 97 HB 0.02 -0.26 0.12 -0.04 2.12 1.96 1jxfA33 VAL 97 HG13 0.10 0.03 -0.28 -0.04 0.97 0.79 1jxfA33 VAL 97 HG23 -0.18 -0.01 -0.14 -0.04 0.95 0.58 1jxfA33 ASP 98 H 0.07 0.39 -0.13 -0.55 8.40 8.19 1jxfA33 ASP 98 HA 0.02 0.25 0.70 -0.75 4.63 4.85 1jxfA33 ASP 98 HB2 0.04 0.09 -0.21 -0.04 2.71 2.58 1jxfA33 ASP 98 HB3 0.03 -0.03 0.03 -0.04 2.70 2.70