============================================================================= 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 5.074 -0.756 2.792 -99.200 -91.000 TRP 31 1.040 0.547 1.919 -2.323 -99.200 -91.000 TRP6 31 1.020 -1.672 2.670 -2.160 -99.200 -91.000 HIS 39 0.900 7.918 -4.624 -1.610 -99.200 -91.000 PHE 43 1.000 -5.801 -0.140 1.742 -99.200 -91.000 HIS 58 0.900 -4.081 -3.071 -5.133 -99.200 -91.000 PHE 63 1.000 6.688 -12.679 -7.705 -99.200 -91.000 PHE 69 1.000 -0.435 -4.468 -7.219 -99.200 -91.000 PHE 73 1.000 -6.928 5.119 1.146 -99.200 -91.000 TYR 79 0.840 -9.198 2.556 4.024 -99.200 -91.000 TYR 81 0.840 0.452 1.175 2.545 -99.200 -91.000 TYR 82 0.840 -0.412 -6.012 7.025 -99.200 -91.000 HIS 86 0.900 9.067 -8.549 1.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA32 ALA 1 H -0.03 0.00 0.13 -0.55 8.40 7.96 1jxfA32 ALA 1 HA -0.03 -0.09 0.19 -0.75 4.34 3.66 1jxfA32 ALA 1 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.39 1jxfA32 ASN 2 H -0.04 0.04 0.11 -0.55 8.53 8.09 1jxfA32 ASN 2 HA -0.06 0.06 0.57 -0.75 4.76 4.58 1jxfA32 ASN 2 HB2 -0.08 0.29 0.23 -0.04 2.88 3.28 1jxfA32 ASN 2 HB3 -0.04 -0.09 0.16 -0.04 2.79 2.77 1jxfA32 ASN 2 HD21 -0.11 0.25 -0.30 -0.04 7.03 6.83 1jxfA32 ASN 2 HD22 -0.07 -0.04 -0.16 -0.04 7.74 7.42 1jxfA32 ALA 3 H -0.15 0.34 0.32 -0.55 8.40 8.37 1jxfA32 ALA 3 HA -0.15 0.19 0.83 -0.75 4.34 4.46 1jxfA32 ALA 3 HB3 -0.22 0.01 -0.03 -0.04 1.41 1.13 1jxfA32 THR 4 H -0.20 0.26 0.17 -0.55 8.28 7.96 1jxfA32 THR 4 HA -0.45 0.24 0.88 -0.75 4.39 4.31 1jxfA32 THR 4 HB -0.14 -0.01 0.01 -0.04 4.32 4.14 1jxfA32 THR 4 HG23 -0.14 0.00 -0.19 -0.04 1.22 0.85 1jxfA32 VAL 5 H -0.73 0.63 0.25 -0.55 8.24 7.84 1jxfA32 VAL 5 HA -0.12 0.20 0.97 -0.75 4.13 4.43 1jxfA32 VAL 5 HB -0.50 -0.05 -0.08 -0.04 2.12 1.44 1jxfA32 VAL 5 HG13 0.33 0.04 -0.53 -0.04 0.97 0.77 1jxfA32 VAL 5 HG23 -0.14 0.08 -0.43 -0.04 0.95 0.42 1jxfA32 LYS 6 H -0.01 0.42 0.26 -0.55 8.42 8.54 1jxfA32 LYS 6 HA 0.04 0.09 0.95 -0.75 4.32 4.65 1jxfA32 LYS 6 HB2 -0.01 -0.06 -0.03 -0.04 1.87 1.74 1jxfA32 LYS 6 HB3 -0.00 0.15 0.01 -0.04 1.79 1.92 1jxfA32 LYS 6 HG2 -0.05 -0.09 -0.20 -0.04 1.46 1.07 1jxfA32 LYS 6 HG3 -0.04 0.06 0.02 -0.04 1.46 1.46 1jxfA32 LYS 6 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 1jxfA32 LYS 6 HD3 -0.02 0.03 -0.10 -0.04 1.68 1.55 1jxfA32 LYS 6 HE2 -0.04 -0.01 -0.09 -0.04 2.99 2.81 1jxfA32 LYS 6 HE3 -0.05 0.01 -0.09 -0.04 2.99 2.82 1jxfA32 MET 7 H 0.02 0.45 0.16 -0.55 8.47 8.56 1jxfA32 MET 7 HA -0.32 0.23 1.04 -0.75 4.52 4.72 1jxfA32 MET 7 HB2 -0.91 0.01 -0.06 -0.04 2.15 1.15 1jxfA32 MET 7 HB3 -0.02 0.00 -0.14 -0.04 2.03 1.82 1jxfA32 MET 7 HG2 -0.04 0.03 0.21 -0.04 2.63 2.79 1jxfA32 MET 7 HG3 -0.37 -0.01 0.03 -0.04 2.56 2.17 1jxfA32 MET 7 HE3 0.12 -0.01 -0.45 -0.04 2.10 1.72 1jxfA32 GLY 8 H -0.16 0.38 0.19 -0.55 8.43 8.29 1jxfA32 GLY 8 HA2 0.00 -0.07 0.56 -0.51 4.01 4.00 1jxfA32 GLY 8 HA3 0.09 0.28 0.91 -0.51 4.01 4.78 1jxfA32 SER 9 H -0.01 0.26 0.30 -0.55 8.46 8.46 1jxfA32 SER 9 HA -0.00 0.07 0.34 -0.75 4.49 4.14 1jxfA32 SER 9 HB2 0.00 0.04 0.03 -0.04 3.95 3.98 1jxfA32 SER 9 HB3 -0.00 0.06 0.15 -0.04 3.93 4.10 1jxfA32 ASP 10 H 0.00 0.15 0.10 -0.55 8.40 8.10 1jxfA32 ASP 10 HA 0.01 0.13 0.46 -0.75 4.63 4.47 1jxfA32 ASP 10 HB2 0.00 0.03 0.19 -0.04 2.71 2.89 1jxfA32 ASP 10 HB3 0.00 0.04 0.10 -0.04 2.70 2.80 1jxfA32 SER 11 H 0.00 0.50 -0.31 -0.55 8.46 8.11 1jxfA32 SER 11 HA 0.00 0.20 0.70 -0.75 4.49 4.63 1jxfA32 SER 11 HB2 0.00 0.05 -0.27 -0.04 3.95 3.69 1jxfA32 SER 11 HB3 0.00 -0.14 -0.08 -0.04 3.93 3.68 1jxfA32 GLY 12 H 0.00 -0.03 0.09 -0.55 8.43 7.94 1jxfA32 GLY 12 HA2 -0.00 0.03 0.25 -0.51 4.01 3.78 1jxfA32 GLY 12 HA3 -0.00 0.17 0.61 -0.51 4.01 4.28 1jxfA32 ALA 13 H -0.00 0.15 0.12 -0.55 8.40 8.13 1jxfA32 ALA 13 HA -0.01 0.20 0.78 -0.75 4.34 4.56 1jxfA32 ALA 13 HB3 0.00 0.00 -0.05 -0.04 1.41 1.32 1jxfA32 LEU 14 H -0.02 0.23 0.09 -0.55 8.37 8.12 1jxfA32 LEU 14 HA 0.02 0.02 0.72 -0.75 4.35 4.35 1jxfA32 LEU 14 HB2 0.01 0.08 0.07 -0.04 1.64 1.76 1jxfA32 LEU 14 HB3 -0.06 -0.01 0.10 -0.04 1.64 1.63 1jxfA32 LEU 14 HG -0.03 -0.03 0.23 -0.04 1.64 1.77 1jxfA32 LEU 14 HD13 -0.11 0.04 0.06 -0.04 0.93 0.88 1jxfA32 LEU 14 HD23 -0.12 -0.00 0.05 -0.04 0.89 0.78 1jxfA32 VAL 15 H -0.07 0.11 0.41 -0.55 8.24 8.14 1jxfA32 VAL 15 HA 0.03 0.29 0.80 -0.75 4.13 4.50 1jxfA32 VAL 15 HB 0.05 -0.02 0.10 -0.04 2.12 2.21 1jxfA32 VAL 15 HG13 0.03 0.08 -0.09 -0.04 0.97 0.95 1jxfA32 VAL 15 HG23 0.00 -0.04 -0.05 -0.04 0.95 0.82 1jxfA32 PHE 16 H 0.21 0.23 0.19 -0.55 8.34 8.41 1jxfA32 PHE 16 HA 0.09 0.23 1.01 -0.75 4.62 5.20 1jxfA32 PHE 16 HB2 0.01 0.07 0.31 -0.04 3.15 3.50 1jxfA32 PHE 16 HB3 0.07 0.03 0.00 -0.04 3.06 3.11 1jxfA32 PHE 16 HD2 0.24 -0.06 -0.17 -0.04 7.28 7.24 1jxfA32 PHE 16 HE2 0.27 0.02 -0.29 -0.04 7.38 7.35 1jxfA32 PHE 16 HZ 0.13 -0.03 -0.33 -0.04 7.32 7.04 1jxfA32 GLU 17 H 0.10 0.50 0.13 -0.55 8.60 8.79 1jxfA32 GLU 17 HA 0.10 -0.07 0.88 -0.75 4.29 4.45 1jxfA32 GLU 17 HB2 0.04 -0.03 -0.02 -0.04 2.09 2.04 1jxfA32 GLU 17 HB3 0.03 0.05 -0.02 -0.04 1.99 2.01 1jxfA32 GLU 17 HG2 0.05 -0.09 0.17 -0.04 2.34 2.42 1jxfA32 GLU 17 HG3 0.06 0.06 -0.15 -0.04 2.34 2.28 1jxfA32 PRO 18 HA 0.05 -0.03 0.50 -0.51 4.44 4.46 1jxfA32 PRO 18 HB2 0.03 0.28 0.05 -0.04 2.28 2.59 1jxfA32 PRO 18 HB3 0.01 -0.01 0.16 -0.04 2.02 2.15 1jxfA32 PRO 18 HG2 -0.02 0.00 0.06 -0.04 2.03 2.03 1jxfA32 PRO 18 HG3 -0.02 0.02 0.16 -0.04 2.03 2.14 1jxfA32 PRO 18 HD2 -0.03 0.07 0.34 -0.04 3.68 4.03 1jxfA32 PRO 18 HD3 -0.03 0.12 0.43 -0.04 3.65 4.13 1jxfA32 SER 19 H 0.07 0.08 0.30 -0.55 8.46 8.37 1jxfA32 SER 19 HA 0.14 0.18 0.43 -0.75 4.49 4.48 1jxfA32 SER 19 HB2 0.04 -0.03 0.15 -0.04 3.95 4.07 1jxfA32 SER 19 HB3 0.08 0.09 0.30 -0.04 3.93 4.36 1jxfA32 THR 20 H 0.05 0.04 -0.20 -0.55 8.28 7.62 1jxfA32 THR 20 HA 0.07 0.41 1.02 -0.75 4.39 5.14 1jxfA32 THR 20 HB 0.02 -0.05 0.02 -0.04 4.32 4.27 1jxfA32 THR 20 HG23 0.03 0.01 0.05 -0.04 1.22 1.26 1jxfA32 VAL 21 H 0.05 0.36 0.31 -0.55 8.24 8.42 1jxfA32 VAL 21 HA -0.01 0.15 0.79 -0.75 4.13 4.30 1jxfA32 VAL 21 HB -0.07 -0.01 0.06 -0.04 2.12 2.06 1jxfA32 VAL 21 HG13 0.01 0.08 -0.47 -0.04 0.97 0.55 1jxfA32 VAL 21 HG23 -0.08 -0.03 -0.17 -0.04 0.95 0.63 1jxfA32 THR 22 H -0.04 0.21 0.10 -0.55 8.28 8.00 1jxfA32 THR 22 HA -0.03 0.35 1.07 -0.75 4.39 5.03 1jxfA32 THR 22 HB -0.02 -0.01 0.16 -0.04 4.32 4.40 1jxfA32 THR 22 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.10 1jxfA32 ILE 23 H -0.11 0.51 0.22 -0.55 8.25 8.32 1jxfA32 ILE 23 HA -0.09 0.20 0.98 -0.75 4.18 4.52 1jxfA32 ILE 23 HB -0.18 -0.03 0.02 -0.04 1.89 1.66 1jxfA32 ILE 23 HG12 -0.10 0.01 -0.03 -0.04 1.49 1.34 1jxfA32 ILE 23 HG13 -0.18 -0.04 -0.14 -0.04 1.21 0.81 1jxfA32 ILE 23 HG23 -0.39 -0.00 -0.12 -0.04 0.93 0.37 1jxfA32 ILE 23 HD13 -0.30 -0.07 -0.27 -0.04 0.88 0.20 1jxfA32 LYS 24 H -0.05 0.16 0.16 -0.55 8.42 8.14 1jxfA32 LYS 24 HA -0.00 -0.04 0.56 -0.75 4.32 4.08 1jxfA32 LYS 24 HB2 -0.01 0.05 0.07 -0.04 1.87 1.93 1jxfA32 LYS 24 HB3 0.00 -0.01 0.18 -0.04 1.79 1.92 1jxfA32 LYS 24 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.35 1jxfA32 LYS 24 HG3 -0.02 0.08 0.09 -0.04 1.46 1.57 1jxfA32 LYS 24 HD2 -0.00 0.02 0.05 -0.04 1.69 1.72 1jxfA32 LYS 24 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1jxfA32 LYS 24 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1jxfA32 LYS 24 HE3 -0.01 0.03 0.03 -0.04 2.99 3.00 1jxfA32 ALA 25 H 0.03 0.07 0.20 -0.55 8.40 8.15 1jxfA32 ALA 25 HA 0.09 0.24 0.57 -0.75 4.34 4.49 1jxfA32 ALA 25 HB3 0.06 0.02 0.10 -0.04 1.41 1.56 1jxfA32 GLY 26 H 0.09 0.52 0.18 -0.55 8.43 8.68 1jxfA32 GLY 26 HA2 0.05 -0.03 0.32 -0.51 4.01 3.85 1jxfA32 GLY 26 HA3 0.04 0.08 0.55 -0.51 4.01 4.17 1jxfA32 GLU 27 H 0.04 0.15 -0.83 -0.55 8.60 7.42 1jxfA32 GLU 27 HA 0.02 0.11 0.47 -0.75 4.29 4.12 1jxfA32 GLU 27 HB2 -0.01 -0.00 -0.11 -0.04 2.09 1.93 1jxfA32 GLU 27 HB3 -0.04 0.04 -0.02 -0.04 1.99 1.93 1jxfA32 GLU 27 HG2 -0.04 -0.00 0.11 -0.04 2.34 2.36 1jxfA32 GLU 27 HG3 -0.01 -0.07 0.15 -0.04 2.34 2.36 1jxfA32 GLU 28 H -0.00 0.13 0.21 -0.55 8.60 8.39 1jxfA32 GLU 28 HA 0.13 0.19 1.10 -0.75 4.29 4.95 1jxfA32 GLU 28 HB2 0.09 0.06 0.03 -0.04 2.09 2.23 1jxfA32 GLU 28 HB3 0.06 0.01 -0.13 -0.04 1.99 1.89 1jxfA32 GLU 28 HG2 0.00 -0.01 -0.26 -0.04 2.34 2.03 1jxfA32 GLU 28 HG3 0.03 0.02 -0.11 -0.04 2.34 2.25 1jxfA32 VAL 29 H 0.19 0.71 0.40 -0.55 8.24 9.00 1jxfA32 VAL 29 HA -0.21 0.36 1.05 -0.75 4.13 4.57 1jxfA32 VAL 29 HB 0.20 -0.03 -0.01 -0.04 2.12 2.24 1jxfA32 VAL 29 HG13 -1.14 -0.00 -0.29 -0.04 0.97 -0.50 1jxfA32 VAL 29 HG23 -0.30 -0.05 -0.32 -0.04 0.95 0.24 1jxfA32 LYS 30 H -0.32 0.51 0.37 -0.55 8.42 8.43 1jxfA32 LYS 30 HA 0.13 0.29 1.07 -0.75 4.32 5.05 1jxfA32 LYS 30 HB2 -0.04 -0.05 -0.01 -0.04 1.87 1.73 1jxfA32 LYS 30 HB3 -0.10 -0.06 0.02 -0.04 1.79 1.61 1jxfA32 LYS 30 HG2 -0.01 -0.06 -0.15 -0.04 1.46 1.21 1jxfA32 LYS 30 HG3 0.07 0.25 0.06 -0.04 1.46 1.81 1jxfA32 LYS 30 HD2 0.03 0.06 -0.06 -0.04 1.69 1.68 1jxfA32 LYS 30 HD3 0.02 -0.05 -0.07 -0.04 1.68 1.54 1jxfA32 LYS 30 HE2 -0.02 -0.03 -0.08 -0.04 2.99 2.82 1jxfA32 LYS 30 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.90 1jxfA32 TRP 31 H 0.27 0.76 0.21 -0.55 7.97 8.66 1jxfA32 TRP 31 HA -0.02 0.39 1.02 -0.75 4.62 5.26 1jxfA32 TRP 31 HB2 -0.05 -0.06 -0.01 -0.04 3.23 3.07 1jxfA32 TRP 31 HB3 -0.02 -0.04 -0.07 -0.04 3.23 3.06 1jxfA32 TRP 31 HD1 0.12 -0.01 -0.19 -0.04 7.22 7.10 1jxfA32 TRP 31 HE1 -0.51 -0.01 -0.23 -0.04 10.20 9.42 1jxfA32 TRP 31 HE3 -0.06 0.05 -0.45 -0.04 7.59 7.10 1jxfA32 TRP 31 HZ2 -0.40 -0.01 -0.20 -0.04 7.44 6.79 1jxfA32 TRP 31 HZ3 0.05 0.00 -0.06 -0.04 7.13 7.08 1jxfA32 TRP 31 HH2 0.37 -0.04 -0.18 -0.04 7.19 7.30 1jxfA32 VAL 32 H 0.03 0.28 0.07 -0.55 8.24 8.07 1jxfA32 VAL 32 HA -0.01 0.16 0.96 -0.75 4.13 4.48 1jxfA32 VAL 32 HB -0.02 -0.05 0.02 -0.04 2.12 2.03 1jxfA32 VAL 32 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 1jxfA32 VAL 32 HG23 -0.03 0.00 -0.18 -0.04 0.95 0.70 1jxfA32 ASN 33 H -0.05 0.26 0.21 -0.55 8.53 8.41 1jxfA32 ASN 33 HA 0.03 0.18 0.82 -0.75 4.76 5.04 1jxfA32 ASN 33 HB2 -0.10 0.09 0.14 -0.04 2.88 2.97 1jxfA32 ASN 33 HB3 -0.04 -0.08 0.06 -0.04 2.79 2.69 1jxfA32 ASN 33 HD21 -0.03 -0.05 -0.08 -0.04 7.03 6.83 1jxfA32 ASN 33 HD22 0.06 -0.09 -0.13 -0.04 7.74 7.54 1jxfA32 ASN 34 H 0.08 0.29 0.07 -0.55 8.53 8.43 1jxfA32 ASN 34 HA 0.02 0.15 0.91 -0.75 4.76 5.08 1jxfA32 ASN 34 HB2 0.03 0.27 0.11 -0.04 2.88 3.25 1jxfA32 ASN 34 HB3 0.02 -0.06 -0.01 -0.04 2.79 2.70 1jxfA32 ASN 34 HD21 0.01 0.28 -0.12 -0.04 7.03 7.16 1jxfA32 ASN 34 HD22 -0.00 -0.08 -0.12 -0.04 7.74 7.50 1jxfA32 LYS 35 H 0.06 0.33 0.17 -0.55 8.42 8.42 1jxfA32 LYS 35 HA 0.03 0.16 0.83 -0.75 4.32 4.58 1jxfA32 LYS 35 HB2 0.02 0.04 -0.06 -0.04 1.87 1.83 1jxfA32 LYS 35 HB3 0.00 -0.07 0.09 -0.04 1.79 1.77 1jxfA32 LYS 35 HG2 0.02 0.21 -0.33 -0.04 1.46 1.32 1jxfA32 LYS 35 HG3 0.01 0.01 -0.16 -0.04 1.46 1.29 1jxfA32 LYS 35 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1jxfA32 LYS 35 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 1jxfA32 LYS 35 HE2 0.02 0.04 0.12 -0.04 2.99 3.13 1jxfA32 LYS 35 HE3 0.02 0.02 0.02 -0.04 2.99 3.00 1jxfA32 LEU 36 H -0.02 0.13 0.13 -0.55 8.37 8.07 1jxfA32 LEU 36 HA -0.10 0.06 0.30 -0.75 4.35 3.86 1jxfA32 LEU 36 HB2 -0.00 0.22 0.33 -0.04 1.64 2.14 1jxfA32 LEU 36 HB3 -0.17 0.01 0.14 -0.04 1.64 1.58 1jxfA32 LEU 36 HG -0.01 -0.15 -0.56 -0.04 1.64 0.88 1jxfA32 LEU 36 HD13 0.07 -0.01 -0.34 -0.04 0.93 0.61 1jxfA32 LEU 36 HD23 -0.05 -0.02 -0.17 -0.04 0.89 0.61 1jxfA32 SER 37 H -0.03 -0.09 -0.10 -0.55 8.46 7.70 1jxfA32 SER 37 HA -0.17 0.07 0.01 -0.75 4.49 3.64 1jxfA32 SER 37 HB2 0.06 -0.03 -0.00 -0.04 3.95 3.94 1jxfA32 SER 37 HB3 0.07 -0.05 -0.01 -0.04 3.93 3.90 1jxfA32 PRO 38 HA -0.06 0.09 0.39 -0.51 4.44 4.34 1jxfA32 PRO 38 HB2 -0.26 -0.08 -0.01 -0.04 2.28 1.89 1jxfA32 PRO 38 HB3 -0.96 0.15 0.16 -0.04 2.02 1.32 1jxfA32 PRO 38 HG2 -0.02 -0.02 0.06 -0.04 2.03 2.02 1jxfA32 PRO 38 HG3 0.25 0.03 0.08 -0.04 2.03 2.35 1jxfA32 PRO 38 HD2 0.11 0.10 0.22 -0.04 3.68 4.07 1jxfA32 PRO 38 HD3 0.25 0.11 0.28 -0.04 3.65 4.25 1jxfA32 HIS 39 H -0.01 0.19 0.02 -0.55 8.41 8.06 1jxfA32 HIS 39 HA 0.09 0.16 0.81 -0.75 4.63 4.94 1jxfA32 HIS 39 HB2 0.03 -0.10 -0.10 -0.04 3.26 3.05 1jxfA32 HIS 39 HB3 0.06 -0.01 -0.04 -0.04 3.20 3.16 1jxfA32 HIS 39 HD2 -0.00 0.10 -0.06 -0.04 6.97 6.96 1jxfA32 HIS 39 HE1 0.16 -0.06 -0.05 -0.04 7.75 7.76 1jxfA32 ASN 40 H 0.19 0.17 0.08 -0.55 8.53 8.43 1jxfA32 ASN 40 HA 0.34 0.21 0.92 -0.75 4.76 5.48 1jxfA32 ASN 40 HB2 0.06 0.14 -0.06 -0.04 2.88 2.97 1jxfA32 ASN 40 HB3 0.07 -0.05 -0.08 -0.04 2.79 2.69 1jxfA32 ASN 40 HD21 0.03 0.07 0.03 -0.04 7.03 7.12 1jxfA32 ASN 40 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.72 1jxfA32 ILE 41 H 0.07 0.15 0.07 -0.55 8.25 8.00 1jxfA32 ILE 41 HA 0.09 0.16 0.65 -0.75 4.18 4.32 1jxfA32 ILE 41 HB -0.41 0.02 0.10 -0.04 1.89 1.55 1jxfA32 ILE 41 HG12 0.08 -0.07 -0.15 -0.04 1.49 1.31 1jxfA32 ILE 41 HG13 -0.64 0.02 -0.13 -0.04 1.21 0.41 1jxfA32 ILE 41 HG23 -0.78 0.03 -0.20 -0.04 0.93 -0.05 1jxfA32 ILE 41 HD13 0.09 0.02 -0.31 -0.04 0.88 0.63 1jxfA32 VAL 42 H 0.07 0.45 0.11 -0.55 8.24 8.32 1jxfA32 VAL 42 HA -0.03 -0.02 0.87 -0.75 4.13 4.20 1jxfA32 VAL 42 HB 0.04 0.00 0.07 -0.04 2.12 2.19 1jxfA32 VAL 42 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.87 1jxfA32 VAL 42 HG23 0.12 0.09 -0.01 -0.04 0.95 1.12 1jxfA32 PHE 43 H 0.09 0.16 0.06 -0.55 8.34 8.10 1jxfA32 PHE 43 HA -0.15 0.04 0.25 -0.75 4.62 4.00 1jxfA32 PHE 43 HB2 -0.16 0.11 -0.07 -0.04 3.15 2.98 1jxfA32 PHE 43 HB3 -0.07 -0.12 -0.15 -0.04 3.06 2.67 1jxfA32 PHE 43 HD2 -0.13 -0.11 -0.21 -0.04 7.28 6.80 1jxfA32 PHE 43 HE2 -1.18 -0.02 -0.16 -0.04 7.38 5.97 1jxfA32 PHE 43 HZ -0.33 -0.03 -0.16 -0.04 7.32 6.76 1jxfA32 ALA 44 H -0.33 0.67 0.20 -0.55 8.40 8.40 1jxfA32 ALA 44 HA -0.05 0.10 0.86 -0.75 4.34 4.49 1jxfA32 ALA 44 HB3 -0.25 -0.01 0.14 -0.04 1.41 1.25 1jxfA32 ALA 45 H -0.00 0.21 -0.00 -0.55 8.40 8.06 1jxfA32 ALA 45 HA -0.06 -0.06 0.26 -0.75 4.34 3.72 1jxfA32 ALA 45 HB3 -0.01 0.04 0.01 -0.04 1.41 1.41 1jxfA32 ASP 46 H -0.14 0.14 0.31 -0.55 8.40 8.16 1jxfA32 ASP 46 HA -0.05 0.21 1.01 -0.75 4.63 5.06 1jxfA32 ASP 46 HB2 -0.09 -0.05 0.29 -0.04 2.71 2.82 1jxfA32 ASP 46 HB3 -0.06 -0.02 0.28 -0.04 2.70 2.86 1jxfA32 GLY 47 H -0.08 0.21 -0.14 -0.55 8.43 7.88 1jxfA32 GLY 47 HA2 -0.06 0.02 0.33 -0.51 4.01 3.79 1jxfA32 GLY 47 HA3 -0.09 0.22 0.90 -0.51 4.01 4.53 1jxfA32 VAL 48 H -0.18 -0.02 -0.07 -0.55 8.24 7.42 1jxfA32 VAL 48 HA -0.15 0.25 0.79 -0.75 4.13 4.27 1jxfA32 VAL 48 HB -0.72 0.09 -0.11 -0.04 2.12 1.35 1jxfA32 VAL 48 HG13 -0.18 -0.00 -0.22 -0.04 0.97 0.52 1jxfA32 VAL 48 HG23 -0.30 0.02 -0.04 -0.04 0.95 0.58 1jxfA32 ASP 49 H -0.01 0.14 0.10 -0.55 8.40 8.08 1jxfA32 ASP 49 HA -0.01 0.21 0.62 -0.75 4.63 4.69 1jxfA32 ASP 49 HB2 0.03 -0.29 0.01 -0.04 2.71 2.42 1jxfA32 ASP 49 HB3 0.01 0.08 0.11 -0.04 2.70 2.86 1jxfA32 ALA 50 H 0.00 0.24 0.18 -0.55 8.40 8.28 1jxfA32 ALA 50 HA 0.02 0.11 0.37 -0.75 4.34 4.09 1jxfA32 ALA 50 HB3 -0.00 0.06 0.11 -0.04 1.41 1.53 1jxfA32 ASP 51 H 0.00 0.12 -0.05 -0.55 8.40 7.93 1jxfA32 ASP 51 HA -0.02 0.13 0.34 -0.75 4.63 4.33 1jxfA32 ASP 51 HB2 0.00 -0.08 0.10 -0.04 2.71 2.69 1jxfA32 ASP 51 HB3 -0.01 0.08 -0.06 -0.04 2.70 2.67 1jxfA32 THR 52 H 0.03 0.03 -0.31 -0.55 8.28 7.49 1jxfA32 THR 52 HA -0.02 0.08 0.41 -0.75 4.39 4.11 1jxfA32 THR 52 HB 0.16 0.09 0.10 -0.04 4.32 4.62 1jxfA32 THR 52 HG23 0.15 0.01 0.02 -0.04 1.22 1.36 1jxfA32 ALA 53 H 0.09 0.38 -0.37 -0.55 8.40 7.95 1jxfA32 ALA 53 HA 0.21 0.02 0.46 -0.75 4.34 4.28 1jxfA32 ALA 53 HB3 0.19 0.01 -0.02 -0.04 1.41 1.54 1jxfA32 ALA 54 H -0.04 0.46 -0.15 -0.55 8.40 8.12 1jxfA32 ALA 54 HA -0.11 0.01 0.45 -0.75 4.34 3.95 1jxfA32 ALA 54 HB3 -0.07 -0.02 0.09 -0.04 1.41 1.38 1jxfA32 LYS 55 H -0.16 0.25 -0.33 -0.55 8.42 7.63 1jxfA32 LYS 55 HA -0.22 0.14 0.71 -0.75 4.32 4.19 1jxfA32 LYS 55 HB2 -0.14 0.01 0.18 -0.04 1.87 1.88 1jxfA32 LYS 55 HB3 -0.18 -0.01 0.06 -0.04 1.79 1.62 1jxfA32 LYS 55 HG2 -0.09 -0.04 0.04 -0.04 1.46 1.33 1jxfA32 LYS 55 HG3 -0.13 0.04 0.10 -0.04 1.46 1.43 1jxfA32 LYS 55 HD2 -0.09 0.00 -0.03 -0.04 1.69 1.54 1jxfA32 LYS 55 HD3 -0.10 -0.01 -0.12 -0.04 1.68 1.40 1jxfA32 LYS 55 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.86 1jxfA32 LYS 55 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1jxfA32 LEU 56 H -0.42 0.25 -0.04 -0.55 8.37 7.61 1jxfA32 LEU 56 HA -0.64 0.08 0.69 -0.75 4.35 3.73 1jxfA32 LEU 56 HB2 -1.34 -0.02 0.09 -0.04 1.64 0.34 1jxfA32 LEU 56 HB3 -2.75 -0.06 0.06 -0.04 1.64 -1.15 1jxfA32 LEU 56 HG -0.50 -0.20 0.06 -0.04 1.64 0.96 1jxfA32 LEU 56 HD13 -0.57 -0.07 0.09 -0.04 0.93 0.33 1jxfA32 LEU 56 HD23 -0.93 -0.09 -0.46 -0.04 0.89 -0.62 1jxfA32 SER 57 H -0.46 0.02 -0.79 -0.55 8.46 6.69 1jxfA32 SER 57 HA -0.29 -0.13 0.67 -0.75 4.49 3.99 1jxfA32 SER 57 HB2 -0.23 0.11 0.16 -0.04 3.95 3.94 1jxfA32 SER 57 HB3 -0.19 -0.13 0.01 -0.04 3.93 3.58 1jxfA32 HIS 58 H -0.17 0.32 0.28 -0.55 8.41 8.29 1jxfA32 HIS 58 HA -0.44 0.10 0.80 -0.75 4.63 4.34 1jxfA32 HIS 58 HB2 -0.44 -0.00 0.25 -0.04 3.26 3.02 1jxfA32 HIS 58 HB3 -1.20 -0.13 0.09 -0.04 3.20 1.91 1jxfA32 HIS 58 HD2 -0.62 0.19 -0.32 -0.04 6.97 6.18 1jxfA32 HIS 58 HE1 -0.11 -0.11 0.21 -0.04 7.75 7.69 1jxfA32 LYS 59 H -0.22 0.25 0.02 -0.55 8.42 7.92 1jxfA32 LYS 59 HA -0.07 0.14 0.79 -0.75 4.32 4.43 1jxfA32 LYS 59 HB2 -0.09 0.02 -0.05 -0.04 1.87 1.71 1jxfA32 LYS 59 HB3 -0.05 0.03 0.17 -0.04 1.79 1.89 1jxfA32 LYS 59 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 1jxfA32 LYS 59 HG3 -0.03 0.04 -0.18 -0.04 1.46 1.25 1jxfA32 LYS 59 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1jxfA32 LYS 59 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1jxfA32 LYS 59 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1jxfA32 LYS 59 HE3 -0.04 -0.02 -0.08 -0.04 2.99 2.81 1jxfA32 GLY 60 H -0.20 0.15 -0.05 -0.55 8.43 7.78 1jxfA32 GLY 60 HA2 -0.04 0.15 0.59 -0.51 4.01 4.20 1jxfA32 GLY 60 HA3 -0.05 0.05 0.36 -0.51 4.01 3.86 1jxfA32 LEU 61 H -0.02 -0.06 -0.70 -0.55 8.37 7.04 1jxfA32 LEU 61 HA -0.08 -0.01 0.20 -0.75 4.35 3.70 1jxfA32 LEU 61 HB2 0.03 0.12 -0.57 -0.04 1.64 1.18 1jxfA32 LEU 61 HB3 0.01 -0.00 0.00 -0.04 1.64 1.61 1jxfA32 LEU 61 HG 0.09 0.03 -0.08 -0.04 1.64 1.64 1jxfA32 LEU 61 HD13 -0.06 -0.03 -0.05 -0.04 0.93 0.74 1jxfA32 LEU 61 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 1jxfA32 ALA 62 H -0.55 0.19 -0.03 -0.55 8.40 7.46 1jxfA32 ALA 62 HA -0.03 0.17 0.70 -0.75 4.34 4.43 1jxfA32 ALA 62 HB3 -0.05 -0.02 -0.08 -0.04 1.41 1.22 1jxfA32 PHE 63 H 0.06 0.22 -0.04 -0.55 8.34 8.03 1jxfA32 PHE 63 HA 0.02 0.11 0.51 -0.75 4.62 4.50 1jxfA32 PHE 63 HB2 0.03 0.01 -0.07 -0.04 3.15 3.09 1jxfA32 PHE 63 HB3 0.02 0.03 0.19 -0.04 3.06 3.25 1jxfA32 PHE 63 HD2 0.02 -0.03 0.05 -0.04 7.28 7.28 1jxfA32 PHE 63 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.32 1jxfA32 PHE 63 HZ 0.02 0.02 0.01 -0.04 7.32 7.33 1jxfA32 ALA 64 H 0.06 0.16 -0.06 -0.55 8.40 8.01 1jxfA32 ALA 64 HA 0.06 0.17 0.74 -0.75 4.34 4.56 1jxfA32 ALA 64 HB3 0.04 0.01 -0.06 -0.04 1.41 1.36 1jxfA32 ALA 65 H 0.04 0.16 0.02 -0.55 8.40 8.07 1jxfA32 ALA 65 HA 0.01 0.01 0.40 -0.75 4.34 4.00 1jxfA32 ALA 65 HB3 0.02 0.03 0.10 -0.04 1.41 1.51 1jxfA32 GLY 66 H -0.02 0.08 0.29 -0.55 8.43 8.24 1jxfA32 GLY 66 HA2 -0.02 0.01 0.32 -0.51 4.01 3.81 1jxfA32 GLY 66 HA3 -0.01 0.17 0.84 -0.51 4.01 4.50 1jxfA32 GLU 67 H -0.06 0.05 0.25 -0.55 8.60 8.29 1jxfA32 GLU 67 HA -0.07 0.20 1.05 -0.75 4.29 4.72 1jxfA32 GLU 67 HB2 -0.10 0.16 0.20 -0.04 2.09 2.30 1jxfA32 GLU 67 HB3 -0.27 -0.04 -0.01 -0.04 1.99 1.64 1jxfA32 GLU 67 HG2 -0.02 0.04 0.03 -0.04 2.34 2.35 1jxfA32 GLU 67 HG3 -0.01 0.03 -0.15 -0.04 2.34 2.16 1jxfA32 SER 68 H -0.08 0.25 0.17 -0.55 8.46 8.26 1jxfA32 SER 68 HA -0.18 0.18 1.24 -0.75 4.49 4.97 1jxfA32 SER 68 HB2 0.01 0.06 -0.03 -0.04 3.95 3.96 1jxfA32 SER 68 HB3 -0.03 -0.15 0.04 -0.04 3.93 3.75 1jxfA32 PHE 69 H -0.16 0.15 0.21 -0.55 8.34 7.99 1jxfA32 PHE 69 HA -0.04 0.11 0.60 -0.75 4.62 4.53 1jxfA32 PHE 69 HB2 -0.39 -0.03 0.07 -0.04 3.15 2.76 1jxfA32 PHE 69 HB3 -1.47 0.09 0.09 -0.04 3.06 1.73 1jxfA32 PHE 69 HD2 -0.13 0.01 -0.01 -0.04 7.28 7.11 1jxfA32 PHE 69 HE2 -0.00 0.02 0.00 -0.04 7.38 7.36 1jxfA32 PHE 69 HZ -0.02 0.33 -0.06 -0.04 7.32 7.53 1jxfA32 THR 70 H 0.23 0.27 0.25 -0.55 8.28 8.48 1jxfA32 THR 70 HA 0.38 0.31 0.94 -0.75 4.39 5.27 1jxfA32 THR 70 HB 0.15 -0.02 0.01 -0.04 4.32 4.41 1jxfA32 THR 70 HG23 0.12 -0.01 -0.05 -0.04 1.22 1.24 1jxfA32 SER 71 H 0.42 0.57 0.36 -0.55 8.46 9.27 1jxfA32 SER 71 HA 0.00 0.24 0.85 -0.75 4.49 4.83 1jxfA32 SER 71 HB2 -0.52 -0.03 0.13 -0.04 3.95 3.49 1jxfA32 SER 71 HB3 -0.22 0.08 -0.20 -0.04 3.93 3.54 1jxfA32 THR 72 H -0.09 0.24 0.12 -0.55 8.28 8.00 1jxfA32 THR 72 HA 0.22 0.21 1.06 -0.75 4.39 5.12 1jxfA32 THR 72 HB -0.01 -0.03 0.06 -0.04 4.32 4.29 1jxfA32 THR 72 HG23 0.06 0.05 -0.17 -0.04 1.22 1.11 1jxfA32 PHE 73 H 0.39 0.49 0.03 -0.55 8.34 8.70 1jxfA32 PHE 73 HA -0.13 0.12 0.79 -0.75 4.62 4.66 1jxfA32 PHE 73 HB2 0.05 0.08 0.04 -0.04 3.15 3.28 1jxfA32 PHE 73 HB3 0.14 0.03 -0.08 -0.04 3.06 3.11 1jxfA32 PHE 73 HD2 0.19 -0.06 -0.33 -0.04 7.28 7.05 1jxfA32 PHE 73 HE2 0.43 -0.00 -0.21 -0.04 7.38 7.56 1jxfA32 PHE 73 HZ 0.52 0.04 -0.15 -0.04 7.32 7.69 1jxfA32 THR 74 H 0.03 0.23 -0.09 -0.55 8.28 7.90 1jxfA32 THR 74 HA 0.08 0.04 0.37 -0.75 4.39 4.12 1jxfA32 THR 74 HB 0.05 0.03 0.03 -0.04 4.32 4.38 1jxfA32 THR 74 HG23 0.01 0.03 0.00 -0.04 1.22 1.22 1jxfA32 GLU 75 H 0.14 0.00 -0.01 -0.55 8.60 8.18 1jxfA32 GLU 75 HA 0.09 0.21 0.65 -0.75 4.29 4.50 1jxfA32 GLU 75 HB2 0.10 -0.14 0.07 -0.04 2.09 2.08 1jxfA32 GLU 75 HB3 0.08 0.09 -0.13 -0.04 1.99 1.99 1jxfA32 GLU 75 HG2 0.04 -0.01 0.01 -0.04 2.34 2.34 1jxfA32 GLU 75 HG3 0.05 0.10 0.05 -0.04 2.34 2.50 1jxfA32 PRO 76 HA 0.19 -0.01 0.37 -0.51 4.44 4.48 1jxfA32 PRO 76 HB2 0.07 0.13 -0.00 -0.04 2.28 2.44 1jxfA32 PRO 76 HB3 0.08 -0.19 -0.18 -0.04 2.02 1.68 1jxfA32 PRO 76 HG2 0.05 0.02 0.13 -0.04 2.03 2.18 1jxfA32 PRO 76 HG3 0.06 0.10 0.09 -0.04 2.03 2.24 1jxfA32 PRO 76 HD2 0.06 0.05 0.19 -0.04 3.68 3.94 1jxfA32 PRO 76 HD3 0.08 0.18 0.26 -0.04 3.65 4.13 1jxfA32 GLY 77 H 0.23 0.12 0.13 -0.55 8.43 8.36 1jxfA32 GLY 77 HA2 0.00 0.14 0.48 -0.51 4.01 4.12 1jxfA32 GLY 77 HA3 -0.08 -0.05 0.27 -0.51 4.01 3.64 1jxfA32 THR 78 H -0.26 0.18 0.01 -0.55 8.28 7.66 1jxfA32 THR 78 HA 0.10 0.43 0.92 -0.75 4.39 5.09 1jxfA32 THR 78 HB -0.07 0.02 0.08 -0.04 4.32 4.30 1jxfA32 THR 78 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.08 1jxfA32 TYR 79 H 0.31 0.42 0.14 -0.55 8.29 8.61 1jxfA32 TYR 79 HA -0.27 0.09 0.90 -0.75 4.56 4.52 1jxfA32 TYR 79 HB2 -0.20 0.02 0.10 -0.04 3.06 2.93 1jxfA32 TYR 79 HB3 -1.85 0.03 -0.12 -0.04 2.98 1.00 1jxfA32 TYR 79 HD2 0.17 0.04 -0.20 -0.04 7.15 7.11 1jxfA32 TYR 79 HE2 0.08 0.04 -0.21 -0.04 6.85 6.72 1jxfA32 THR 80 H -0.19 0.25 0.14 -0.55 8.28 7.93 1jxfA32 THR 80 HA -0.12 0.38 0.99 -0.75 4.39 4.88 1jxfA32 THR 80 HB -0.11 0.06 0.25 -0.04 4.32 4.49 1jxfA32 THR 80 HG23 -0.07 0.02 -0.05 -0.04 1.22 1.07 1jxfA32 TYR 81 H -0.23 0.54 0.32 -0.55 8.29 8.37 1jxfA32 TYR 81 HA -0.54 0.25 0.97 -0.75 4.56 4.48 1jxfA32 TYR 81 HB2 -0.13 -0.03 -0.26 -0.04 3.06 2.60 1jxfA32 TYR 81 HB3 -0.29 -0.04 -0.24 -0.04 2.98 2.38 1jxfA32 TYR 81 HD2 -0.04 0.08 -0.18 -0.04 7.15 6.96 1jxfA32 TYR 81 HE2 0.51 -0.00 -0.28 -0.04 6.85 7.04 1jxfA32 TYR 82 H -0.75 0.38 0.22 -0.55 8.29 7.59 1jxfA32 TYR 82 HA -0.49 0.15 0.88 -0.75 4.56 4.35 1jxfA32 TYR 82 HB2 -0.02 0.18 0.19 -0.04 3.06 3.37 1jxfA32 TYR 82 HB3 -0.17 -0.06 0.06 -0.04 2.98 2.77 1jxfA32 TYR 82 HD2 -0.03 -0.03 -0.30 -0.04 7.15 6.75 1jxfA32 TYR 82 HE2 -0.01 -0.04 -0.05 -0.04 6.85 6.70 1jxfA32 CYS 83 H 0.44 0.43 0.10 -0.55 8.50 8.92 1jxfA32 CYS 83 HA 0.35 0.17 0.59 -0.75 4.58 4.94 1jxfA32 CYS 83 HB2 0.46 0.28 0.05 -0.04 2.97 3.73 1jxfA32 CYS 83 HB3 0.23 -0.13 -0.05 -0.04 2.97 2.99 1jxfA32 GLU 84 H 0.14 0.18 0.21 -0.55 8.60 8.58 1jxfA32 GLU 84 HA 0.10 0.10 0.39 -0.75 4.29 4.13 1jxfA32 GLU 84 HB2 0.07 0.00 0.17 -0.04 2.09 2.29 1jxfA32 GLU 84 HB3 0.01 0.03 0.02 -0.04 1.99 2.00 1jxfA32 GLU 84 HG2 0.05 -0.00 0.04 -0.04 2.34 2.38 1jxfA32 GLU 84 HG3 0.12 0.02 0.02 -0.04 2.34 2.46 1jxfA32 PRO 85 HA -0.09 0.12 0.50 -0.51 4.44 4.45 1jxfA32 PRO 85 HB2 -0.45 0.10 -0.00 -0.04 2.28 1.90 1jxfA32 PRO 85 HB3 -0.12 -0.00 0.08 -0.04 2.02 1.94 1jxfA32 PRO 85 HG2 -0.75 0.29 -0.01 -0.04 2.03 1.51 1jxfA32 PRO 85 HG3 -0.17 -0.03 -0.00 -0.04 2.03 1.78 1jxfA32 PRO 85 HD2 -0.13 -0.01 0.04 -0.04 3.68 3.54 1jxfA32 PRO 85 HD3 -0.06 0.04 0.16 -0.04 3.65 3.75 1jxfA32 HIS 86 H -0.13 0.04 -0.92 -0.55 8.41 6.86 1jxfA32 HIS 86 HA 0.06 0.16 0.67 -0.75 4.63 4.76 1jxfA32 HIS 86 HB2 0.18 -0.02 0.13 -0.04 3.26 3.51 1jxfA32 HIS 86 HB3 0.09 0.03 0.07 -0.04 3.20 3.36 1jxfA32 HIS 86 HD2 0.33 -0.07 -0.02 -0.04 6.97 7.16 1jxfA32 HIS 86 HE1 -0.02 0.02 -0.14 -0.04 7.75 7.57 1jxfA32 ARG 87 H 0.02 0.18 -0.19 -0.55 8.46 7.92 1jxfA32 ARG 87 HA -0.01 0.15 0.53 -0.75 4.34 4.25 1jxfA32 ARG 87 HB2 -0.11 0.01 0.16 -0.04 1.90 1.92 1jxfA32 ARG 87 HB3 -0.27 -0.06 -0.03 -0.04 1.80 1.41 1jxfA32 ARG 87 HG2 -0.82 -0.07 -0.07 -0.04 1.67 0.67 1jxfA32 ARG 87 HG3 -0.10 0.08 0.05 -0.04 1.67 1.65 1jxfA32 ARG 87 HD2 -0.35 -0.04 -0.00 -0.04 3.22 2.78 1jxfA32 ARG 87 HD3 -1.01 -0.03 -0.04 -0.04 3.22 2.10 1jxfA32 GLY 88 H -0.02 0.14 -0.08 -0.55 8.43 7.93 1jxfA32 GLY 88 HA2 -0.02 0.15 0.70 -0.51 4.01 4.33 1jxfA32 GLY 88 HA3 -0.02 0.03 0.35 -0.51 4.01 3.86 1jxfA32 ALA 89 H 0.08 0.40 -0.76 -0.55 8.40 7.58 1jxfA32 ALA 89 HA 0.05 0.21 0.82 -0.75 4.34 4.66 1jxfA32 ALA 89 HB3 0.11 0.02 0.02 -0.04 1.41 1.52 1jxfA32 GLY 90 H 0.05 0.12 -0.20 -0.55 8.43 7.85 1jxfA32 GLY 90 HA2 0.05 -0.01 0.28 -0.51 4.01 3.83 1jxfA32 GLY 90 HA3 0.05 0.05 0.37 -0.51 4.01 3.97 1jxfA32 MET 91 H 0.13 0.11 -0.33 -0.55 8.47 7.83 1jxfA32 MET 91 HA 0.34 0.11 0.97 -0.75 4.52 5.19 1jxfA32 MET 91 HB2 0.24 0.10 -0.13 -0.04 2.15 2.32 1jxfA32 MET 91 HB3 0.51 -0.05 0.16 -0.04 2.03 2.60 1jxfA32 MET 91 HG2 0.21 -0.14 -0.08 -0.04 2.63 2.58 1jxfA32 MET 91 HG3 0.09 0.33 -0.22 -0.04 2.56 2.72 1jxfA32 MET 91 HE3 -1.14 -0.04 -0.29 -0.04 2.10 0.58 1jxfA32 VAL 92 H 0.14 0.26 0.17 -0.55 8.24 8.26 1jxfA32 VAL 92 HA -0.52 0.16 0.81 -0.75 4.13 3.84 1jxfA32 VAL 92 HB -0.09 -0.03 -0.07 -0.04 2.12 1.88 1jxfA32 VAL 92 HG13 -0.13 0.01 -0.07 -0.04 0.97 0.75 1jxfA32 VAL 92 HG23 0.02 -0.02 -0.28 -0.04 0.95 0.63 1jxfA32 GLY 93 H -0.73 0.29 0.20 -0.55 8.43 7.63 1jxfA32 GLY 93 HA2 -0.33 0.20 0.82 -0.51 4.01 4.19 1jxfA32 GLY 93 HA3 -1.42 0.03 0.32 -0.51 4.01 2.43 1jxfA32 LYS 94 H -0.01 0.67 0.29 -0.55 8.42 8.81 1jxfA32 LYS 94 HA 0.03 0.14 0.97 -0.75 4.32 4.71 1jxfA32 LYS 94 HB2 -0.04 -0.04 -0.09 -0.04 1.87 1.66 1jxfA32 LYS 94 HB3 0.02 -0.01 0.08 -0.04 1.79 1.83 1jxfA32 LYS 94 HG2 0.02 0.01 -0.14 -0.04 1.46 1.30 1jxfA32 LYS 94 HG3 -0.01 -0.01 -0.06 -0.04 1.46 1.33 1jxfA32 LYS 94 HD2 -0.03 -0.00 -0.06 -0.04 1.69 1.55 1jxfA32 LYS 94 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 1jxfA32 LYS 94 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1jxfA32 LYS 94 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 1jxfA32 VAL 95 H 0.25 0.35 0.13 -0.55 8.24 8.42 1jxfA32 VAL 95 HA 0.15 0.15 1.00 -0.75 4.13 4.67 1jxfA32 VAL 95 HB 0.65 -0.06 0.08 -0.04 2.12 2.75 1jxfA32 VAL 95 HG13 -0.36 0.02 -0.18 -0.04 0.97 0.41 1jxfA32 VAL 95 HG23 0.51 0.04 -0.18 -0.04 0.95 1.27 1jxfA32 VAL 96 H 0.05 0.58 0.37 -0.55 8.24 8.69 1jxfA32 VAL 96 HA 0.12 0.29 1.11 -0.75 4.13 4.89 1jxfA32 VAL 96 HB 0.03 0.07 0.18 -0.04 2.12 2.36 1jxfA32 VAL 96 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.76 1jxfA32 VAL 96 HG23 0.04 0.01 -0.09 -0.04 0.95 0.87 1jxfA32 VAL 97 H 0.13 0.60 0.32 -0.55 8.24 8.75 1jxfA32 VAL 97 HA 0.03 0.46 1.00 -0.75 4.13 4.87 1jxfA32 VAL 97 HB 0.33 -0.24 0.07 -0.04 2.12 2.24 1jxfA32 VAL 97 HG13 0.14 -0.01 -0.27 -0.04 0.97 0.80 1jxfA32 VAL 97 HG23 0.08 0.02 -0.30 -0.04 0.95 0.71 1jxfA32 ASP 98 H 0.04 0.23 0.07 -0.55 8.40 8.19 1jxfA32 ASP 98 HA 0.05 0.28 0.78 -0.75 4.63 4.97 1jxfA32 ASP 98 HB2 0.02 0.02 -0.05 -0.04 2.71 2.66 1jxfA32 ASP 98 HB3 0.02 0.01 0.05 -0.04 2.70 2.74