============================================================================= 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 5.496 -1.059 2.893 -99.200 -91.000 TRP 31 1.040 0.548 2.015 -2.475 -99.200 -91.000 TRP6 31 1.020 -1.736 2.543 -2.351 -99.200 -91.000 HIS 39 0.900 8.715 -5.759 -1.477 -99.200 -91.000 PHE 43 1.000 -3.769 -0.718 0.896 -99.200 -91.000 HIS 58 0.900 -4.348 -2.487 -5.289 -99.200 -91.000 PHE 63 1.000 5.593 -11.460 -8.289 -99.200 -91.000 PHE 69 1.000 -1.709 -3.982 -7.764 -99.200 -91.000 PHE 73 1.000 -6.527 6.071 -0.284 -99.200 -91.000 TYR 79 0.840 -8.943 2.259 3.698 -99.200 -91.000 TYR 81 0.840 1.046 1.960 2.881 -99.200 -91.000 TYR 82 0.840 -0.511 -5.430 6.491 -99.200 -91.000 HIS 86 0.900 8.847 -8.804 2.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA28 ALA 1 H -0.02 0.00 0.09 -0.55 8.40 7.92 1jxfA28 ALA 1 HA -0.03 -0.08 0.18 -0.75 4.34 3.66 1jxfA28 ALA 1 HB3 -0.04 0.00 0.06 -0.04 1.41 1.39 1jxfA28 ASN 2 H -0.06 0.05 0.13 -0.55 8.53 8.10 1jxfA28 ASN 2 HA -0.12 0.06 0.64 -0.75 4.76 4.60 1jxfA28 ASN 2 HB2 -0.15 0.09 0.22 -0.04 2.88 3.00 1jxfA28 ASN 2 HB3 -0.09 -0.07 0.18 -0.04 2.79 2.76 1jxfA28 ASN 2 HD21 -0.07 -0.05 -0.04 -0.04 7.03 6.82 1jxfA28 ASN 2 HD22 -0.12 0.29 -0.18 -0.04 7.74 7.68 1jxfA28 ALA 3 H -0.26 0.11 0.27 -0.55 8.40 7.97 1jxfA28 ALA 3 HA -0.17 0.15 0.54 -0.75 4.34 4.11 1jxfA28 ALA 3 HB3 -0.32 0.01 0.03 -0.04 1.41 1.09 1jxfA28 THR 4 H -0.22 0.20 0.19 -0.55 8.28 7.91 1jxfA28 THR 4 HA -0.28 0.35 0.96 -0.75 4.39 4.67 1jxfA28 THR 4 HB -0.11 -0.05 0.10 -0.04 4.32 4.21 1jxfA28 THR 4 HG23 -0.09 0.00 -0.09 -0.04 1.22 1.00 1jxfA28 VAL 5 H -0.39 0.58 0.39 -0.55 8.24 8.27 1jxfA28 VAL 5 HA -0.16 0.25 0.96 -0.75 4.13 4.43 1jxfA28 VAL 5 HB -1.55 -0.06 -0.08 -0.04 2.12 0.39 1jxfA28 VAL 5 HG13 0.09 -0.01 -0.18 -0.04 0.97 0.84 1jxfA28 VAL 5 HG23 -0.46 0.07 -0.31 -0.04 0.95 0.22 1jxfA28 LYS 6 H 0.10 0.49 0.26 -0.55 8.42 8.72 1jxfA28 LYS 6 HA 0.14 0.02 1.02 -0.75 4.32 4.75 1jxfA28 LYS 6 HB2 0.06 0.11 0.01 -0.04 1.87 2.02 1jxfA28 LYS 6 HB3 0.05 -0.03 -0.11 -0.04 1.79 1.66 1jxfA28 LYS 6 HG2 0.02 -0.00 -0.16 -0.04 1.46 1.27 1jxfA28 LYS 6 HG3 0.00 -0.07 -0.83 -0.04 1.46 0.52 1jxfA28 LYS 6 HD2 0.02 0.18 -0.05 -0.04 1.69 1.80 1jxfA28 LYS 6 HD3 0.02 -0.07 -0.08 -0.04 1.68 1.51 1jxfA28 LYS 6 HE2 0.00 -0.03 -0.09 -0.04 2.99 2.83 1jxfA28 LYS 6 HE3 -0.02 0.02 -0.16 -0.04 2.99 2.79 1jxfA28 MET 7 H 0.11 0.48 0.05 -0.55 8.47 8.57 1jxfA28 MET 7 HA 0.13 0.17 0.73 -0.75 4.52 4.79 1jxfA28 MET 7 HB2 -0.06 0.02 0.13 -0.04 2.15 2.20 1jxfA28 MET 7 HB3 0.15 0.01 0.08 -0.04 2.03 2.22 1jxfA28 MET 7 HG2 0.06 0.02 0.15 -0.04 2.63 2.83 1jxfA28 MET 7 HG3 -0.01 0.02 -0.09 -0.04 2.56 2.44 1jxfA28 MET 7 HE3 0.06 0.06 -0.09 -0.04 2.10 2.10 1jxfA28 GLY 8 H -0.01 0.11 -0.60 -0.55 8.43 7.39 1jxfA28 GLY 8 HA2 -0.16 0.06 0.53 -0.51 4.01 3.93 1jxfA28 GLY 8 HA3 -0.03 -0.03 0.49 -0.51 4.01 3.93 1jxfA28 SER 9 H 0.01 0.22 0.25 -0.55 8.46 8.39 1jxfA28 SER 9 HA 0.02 0.19 0.65 -0.75 4.49 4.59 1jxfA28 SER 9 HB2 0.01 0.18 -0.05 -0.04 3.95 4.04 1jxfA28 SER 9 HB3 0.01 -0.08 -0.10 -0.04 3.93 3.72 1jxfA28 ASP 10 H 0.01 0.23 0.06 -0.55 8.40 8.15 1jxfA28 ASP 10 HA 0.02 0.13 0.65 -0.75 4.63 4.67 1jxfA28 ASP 10 HB2 0.01 -0.00 0.19 -0.04 2.71 2.87 1jxfA28 ASP 10 HB3 0.01 0.05 0.22 -0.04 2.70 2.93 1jxfA28 SER 11 H 0.01 0.30 -0.19 -0.55 8.46 8.04 1jxfA28 SER 11 HA 0.01 0.15 0.51 -0.75 4.49 4.40 1jxfA28 SER 11 HB2 0.01 -0.06 -0.42 -0.04 3.95 3.43 1jxfA28 SER 11 HB3 0.01 -0.05 -0.06 -0.04 3.93 3.79 1jxfA28 GLY 12 H 0.01 -0.00 0.08 -0.55 8.43 7.97 1jxfA28 GLY 12 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 1jxfA28 GLY 12 HA3 0.01 0.17 0.61 -0.51 4.01 4.30 1jxfA28 ALA 13 H 0.01 0.10 0.14 -0.55 8.40 8.11 1jxfA28 ALA 13 HA 0.00 0.19 0.75 -0.75 4.34 4.53 1jxfA28 ALA 13 HB3 0.01 0.02 -0.12 -0.04 1.41 1.27 1jxfA28 LEU 14 H 0.00 0.19 0.08 -0.55 8.37 8.09 1jxfA28 LEU 14 HA 0.03 0.08 0.63 -0.75 4.35 4.34 1jxfA28 LEU 14 HB2 0.16 0.11 0.10 -0.04 1.64 1.97 1jxfA28 LEU 14 HB3 0.10 0.01 0.13 -0.04 1.64 1.83 1jxfA28 LEU 14 HG -0.02 -0.05 0.21 -0.04 1.64 1.74 1jxfA28 LEU 14 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 1jxfA28 LEU 14 HD23 -0.12 0.00 0.05 -0.04 0.89 0.79 1jxfA28 VAL 15 H -0.10 0.16 0.24 -0.55 8.24 8.00 1jxfA28 VAL 15 HA -0.04 0.21 0.77 -0.75 4.13 4.32 1jxfA28 VAL 15 HB 0.04 -0.03 0.01 -0.04 2.12 2.10 1jxfA28 VAL 15 HG13 0.02 -0.01 -0.30 -0.04 0.97 0.64 1jxfA28 VAL 15 HG23 0.00 -0.03 -0.26 -0.04 0.95 0.62 1jxfA28 PHE 16 H 0.17 0.19 0.11 -0.55 8.34 8.26 1jxfA28 PHE 16 HA 0.15 0.27 0.97 -0.75 4.62 5.26 1jxfA28 PHE 16 HB2 0.06 0.05 0.17 -0.04 3.15 3.39 1jxfA28 PHE 16 HB3 0.17 -0.00 -0.05 -0.04 3.06 3.13 1jxfA28 PHE 16 HD2 0.26 -0.00 -0.11 -0.04 7.28 7.39 1jxfA28 PHE 16 HE2 0.22 0.06 -0.31 -0.04 7.38 7.30 1jxfA28 PHE 16 HZ 0.17 -0.05 -0.28 -0.04 7.32 7.12 1jxfA28 GLU 17 H 0.21 0.40 0.13 -0.55 8.60 8.80 1jxfA28 GLU 17 HA 0.15 -0.10 0.70 -0.75 4.29 4.29 1jxfA28 GLU 17 HB2 0.08 0.00 -0.22 -0.04 2.09 1.91 1jxfA28 GLU 17 HB3 0.06 0.03 0.03 -0.04 1.99 2.07 1jxfA28 GLU 17 HG2 0.05 0.06 0.05 -0.04 2.34 2.46 1jxfA28 GLU 17 HG3 0.07 -0.09 0.20 -0.04 2.34 2.47 1jxfA28 PRO 18 HA 0.07 0.00 0.51 -0.51 4.44 4.52 1jxfA28 PRO 18 HB2 0.03 0.20 0.03 -0.04 2.28 2.50 1jxfA28 PRO 18 HB3 0.02 0.01 0.17 -0.04 2.02 2.18 1jxfA28 PRO 18 HG2 -0.05 -0.01 0.09 -0.04 2.03 2.01 1jxfA28 PRO 18 HG3 -0.04 0.03 0.18 -0.04 2.03 2.17 1jxfA28 PRO 18 HD2 -0.08 0.02 0.44 -0.04 3.68 4.02 1jxfA28 PRO 18 HD3 -0.04 0.14 0.44 -0.04 3.65 4.15 1jxfA28 SER 19 H 0.10 0.14 0.27 -0.55 8.46 8.42 1jxfA28 SER 19 HA 0.20 0.09 0.39 -0.75 4.49 4.42 1jxfA28 SER 19 HB2 0.05 0.00 0.20 -0.04 3.95 4.16 1jxfA28 SER 19 HB3 0.10 0.13 0.29 -0.04 3.93 4.41 1jxfA28 THR 20 H 0.08 0.04 -0.26 -0.55 8.28 7.58 1jxfA28 THR 20 HA 0.10 0.50 0.96 -0.75 4.39 5.20 1jxfA28 THR 20 HB 0.04 -0.02 -0.06 -0.04 4.32 4.23 1jxfA28 THR 20 HG23 0.03 0.03 -0.04 -0.04 1.22 1.20 1jxfA28 VAL 21 H 0.09 0.38 0.25 -0.55 8.24 8.40 1jxfA28 VAL 21 HA 0.01 0.15 0.90 -0.75 4.13 4.43 1jxfA28 VAL 21 HB -0.09 -0.01 0.06 -0.04 2.12 2.04 1jxfA28 VAL 21 HG13 -0.05 0.05 -0.38 -0.04 0.97 0.55 1jxfA28 VAL 21 HG23 -0.03 -0.02 -0.08 -0.04 0.95 0.77 1jxfA28 THR 22 H 0.01 0.22 0.11 -0.55 8.28 8.07 1jxfA28 THR 22 HA 0.08 0.42 0.99 -0.75 4.39 5.13 1jxfA28 THR 22 HB 0.02 -0.03 0.06 -0.04 4.32 4.33 1jxfA28 THR 22 HG23 0.03 0.00 -0.22 -0.04 1.22 0.99 1jxfA28 ILE 23 H 0.14 0.43 0.25 -0.55 8.25 8.51 1jxfA28 ILE 23 HA 0.01 0.25 0.95 -0.75 4.18 4.64 1jxfA28 ILE 23 HB -0.04 -0.02 0.19 -0.04 1.89 1.97 1jxfA28 ILE 23 HG12 -0.10 -0.06 -0.07 -0.04 1.49 1.22 1jxfA28 ILE 23 HG13 0.33 -0.02 0.03 -0.04 1.21 1.51 1jxfA28 ILE 23 HG23 -0.12 0.02 -0.15 -0.04 0.93 0.63 1jxfA28 ILE 23 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.76 1jxfA28 LYS 24 H 0.02 0.18 0.16 -0.55 8.42 8.22 1jxfA28 LYS 24 HA 0.05 0.03 0.63 -0.75 4.32 4.27 1jxfA28 LYS 24 HB2 0.02 0.05 0.04 -0.04 1.87 1.94 1jxfA28 LYS 24 HB3 0.03 0.02 0.16 -0.04 1.79 1.96 1jxfA28 LYS 24 HG2 0.01 -0.05 -0.04 -0.04 1.46 1.35 1jxfA28 LYS 24 HG3 0.00 0.07 0.07 -0.04 1.46 1.57 1jxfA28 LYS 24 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 1jxfA28 LYS 24 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1jxfA28 LYS 24 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1jxfA28 LYS 24 HE3 0.00 0.02 0.03 -0.04 2.99 2.99 1jxfA28 ALA 25 H 0.05 0.15 0.20 -0.55 8.40 8.25 1jxfA28 ALA 25 HA 0.10 0.23 0.69 -0.75 4.34 4.61 1jxfA28 ALA 25 HB3 0.05 0.06 0.08 -0.04 1.41 1.56 1jxfA28 GLY 26 H 0.10 0.61 0.50 -0.55 8.43 9.10 1jxfA28 GLY 26 HA2 0.06 -0.09 0.27 -0.51 4.01 3.74 1jxfA28 GLY 26 HA3 0.04 0.07 0.52 -0.51 4.01 4.14 1jxfA28 GLU 27 H 0.09 0.24 -0.34 -0.55 8.60 8.05 1jxfA28 GLU 27 HA 0.01 0.20 0.74 -0.75 4.29 4.49 1jxfA28 GLU 27 HB2 0.03 0.03 -0.20 -0.04 2.09 1.90 1jxfA28 GLU 27 HB3 -0.04 0.01 -0.03 -0.04 1.99 1.89 1jxfA28 GLU 27 HG2 -0.04 0.06 -0.03 -0.04 2.34 2.29 1jxfA28 GLU 27 HG3 -0.03 -0.06 0.09 -0.04 2.34 2.30 1jxfA28 GLU 28 H -0.07 0.20 0.19 -0.55 8.60 8.37 1jxfA28 GLU 28 HA -0.08 0.27 1.11 -0.75 4.29 4.83 1jxfA28 GLU 28 HB2 -0.00 -0.02 -0.11 -0.04 2.09 1.91 1jxfA28 GLU 28 HB3 -0.03 -0.02 -0.00 -0.04 1.99 1.89 1jxfA28 GLU 28 HG2 0.04 -0.03 -0.08 -0.04 2.34 2.23 1jxfA28 GLU 28 HG3 0.02 -0.01 0.21 -0.04 2.34 2.53 1jxfA28 VAL 29 H -0.22 0.37 0.31 -0.55 8.24 8.15 1jxfA28 VAL 29 HA -0.38 0.14 1.05 -0.75 4.13 4.18 1jxfA28 VAL 29 HB -0.81 -0.02 0.01 -0.04 2.12 1.26 1jxfA28 VAL 29 HG13 -1.31 0.01 -0.23 -0.04 0.97 -0.61 1jxfA28 VAL 29 HG23 -1.32 0.00 -0.16 -0.04 0.95 -0.57 1jxfA28 LYS 30 H -0.34 0.55 0.20 -0.55 8.42 8.28 1jxfA28 LYS 30 HA 0.18 0.43 1.14 -0.75 4.32 5.31 1jxfA28 LYS 30 HB2 -0.02 -0.07 -0.06 -0.04 1.87 1.67 1jxfA28 LYS 30 HB3 -0.09 0.04 0.13 -0.04 1.79 1.83 1jxfA28 LYS 30 HG2 0.08 0.02 0.17 -0.04 1.46 1.69 1jxfA28 LYS 30 HG3 0.02 -0.07 -0.02 -0.04 1.46 1.35 1jxfA28 LYS 30 HD2 -0.05 -0.06 -0.07 -0.04 1.69 1.47 1jxfA28 LYS 30 HD3 -0.00 0.24 -0.01 -0.04 1.68 1.86 1jxfA28 LYS 30 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.86 1jxfA28 LYS 30 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1jxfA28 TRP 31 H 0.40 0.26 0.24 -0.55 7.97 8.32 1jxfA28 TRP 31 HA -0.02 0.18 0.92 -0.75 4.62 4.95 1jxfA28 TRP 31 HB2 0.03 -0.13 0.02 -0.04 3.23 3.11 1jxfA28 TRP 31 HB3 0.04 0.04 0.01 -0.04 3.23 3.27 1jxfA28 TRP 31 HD1 0.06 0.04 -0.33 -0.04 7.22 6.96 1jxfA28 TRP 31 HE1 -0.86 0.03 -0.19 -0.04 10.20 9.14 1jxfA28 TRP 31 HE3 0.05 0.06 -0.39 -0.04 7.59 7.27 1jxfA28 TRP 31 HZ2 -0.51 0.00 -0.15 -0.04 7.44 6.73 1jxfA28 TRP 31 HZ3 0.14 -0.04 -0.22 -0.04 7.13 6.97 1jxfA28 TRP 31 HH2 0.42 -0.02 -0.16 -0.04 7.19 7.39 1jxfA28 VAL 32 H 0.26 0.10 0.29 -0.55 8.24 8.34 1jxfA28 VAL 32 HA 0.05 0.19 0.93 -0.75 4.13 4.55 1jxfA28 VAL 32 HB 0.05 -0.00 0.11 -0.04 2.12 2.23 1jxfA28 VAL 32 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 1jxfA28 VAL 32 HG23 -0.00 0.04 -0.11 -0.04 0.95 0.84 1jxfA28 ASN 33 H 0.02 0.12 0.22 -0.55 8.53 8.35 1jxfA28 ASN 33 HA 0.05 0.16 0.77 -0.75 4.76 4.99 1jxfA28 ASN 33 HB2 -0.02 0.03 0.27 -0.04 2.88 3.12 1jxfA28 ASN 33 HB3 0.01 -0.14 0.20 -0.04 2.79 2.82 1jxfA28 ASN 33 HD21 0.02 -0.03 0.08 -0.04 7.03 7.06 1jxfA28 ASN 33 HD22 0.10 0.05 0.01 -0.04 7.74 7.86 1jxfA28 ASN 34 H 0.10 0.32 0.15 -0.55 8.53 8.56 1jxfA28 ASN 34 HA 0.05 0.15 0.64 -0.75 4.76 4.84 1jxfA28 ASN 34 HB2 0.06 0.30 -0.41 -0.04 2.88 2.78 1jxfA28 ASN 34 HB3 0.06 -0.14 0.10 -0.04 2.79 2.76 1jxfA28 ASN 34 HD21 0.03 0.07 -0.18 -0.04 7.03 6.91 1jxfA28 ASN 34 HD22 0.03 0.01 -0.38 -0.04 7.74 7.36 1jxfA28 LYS 35 H 0.07 0.07 0.09 -0.55 8.42 8.10 1jxfA28 LYS 35 HA 0.07 0.12 0.51 -0.75 4.32 4.26 1jxfA28 LYS 35 HB2 0.04 -0.02 0.06 -0.04 1.87 1.91 1jxfA28 LYS 35 HB3 0.03 -0.04 0.11 -0.04 1.79 1.85 1jxfA28 LYS 35 HG2 0.04 0.00 -0.10 -0.04 1.46 1.36 1jxfA28 LYS 35 HG3 0.03 0.03 -0.01 -0.04 1.46 1.46 1jxfA28 LYS 35 HD2 0.01 0.05 0.01 -0.04 1.69 1.73 1jxfA28 LYS 35 HD3 0.02 -0.04 0.04 -0.04 1.68 1.66 1jxfA28 LYS 35 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.93 1jxfA28 LYS 35 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1jxfA28 LEU 36 H 0.01 0.06 0.11 -0.55 8.37 8.01 1jxfA28 LEU 36 HA -0.06 0.03 0.35 -0.75 4.35 3.91 1jxfA28 LEU 36 HB2 0.07 0.20 0.37 -0.04 1.64 2.24 1jxfA28 LEU 36 HB3 -0.07 0.01 0.11 -0.04 1.64 1.65 1jxfA28 LEU 36 HG 0.03 -0.16 -0.50 -0.04 1.64 0.97 1jxfA28 LEU 36 HD13 0.12 -0.07 -0.41 -0.04 0.93 0.53 1jxfA28 LEU 36 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 1jxfA28 SER 37 H -0.05 -0.03 0.08 -0.55 8.46 7.91 1jxfA28 SER 37 HA -0.10 0.19 0.36 -0.75 4.49 4.19 1jxfA28 SER 37 HB2 0.14 0.01 0.09 -0.04 3.95 4.16 1jxfA28 SER 37 HB3 0.02 -0.06 0.06 -0.04 3.93 3.91 1jxfA28 PRO 38 HA 0.11 0.03 0.39 -0.51 4.44 4.46 1jxfA28 PRO 38 HB2 0.32 0.02 -0.06 -0.04 2.28 2.52 1jxfA28 PRO 38 HB3 -0.28 0.01 0.06 -0.04 2.02 1.77 1jxfA28 PRO 38 HG2 0.02 0.02 0.04 -0.04 2.03 2.06 1jxfA28 PRO 38 HG3 -0.11 0.03 0.06 -0.04 2.03 1.96 1jxfA28 PRO 38 HD2 -0.01 0.10 0.22 -0.04 3.68 3.94 1jxfA28 PRO 38 HD3 -0.09 0.10 0.28 -0.04 3.65 3.90 1jxfA28 HIS 39 H 0.40 0.23 0.16 -0.55 8.41 8.66 1jxfA28 HIS 39 HA 0.12 0.13 0.97 -0.75 4.63 5.09 1jxfA28 HIS 39 HB2 0.14 -0.07 0.01 -0.04 3.26 3.29 1jxfA28 HIS 39 HB3 0.12 -0.02 0.07 -0.04 3.20 3.33 1jxfA28 HIS 39 HD2 0.06 0.02 -0.17 -0.04 6.97 6.84 1jxfA28 HIS 39 HE1 0.34 -0.15 0.09 -0.04 7.75 7.98 1jxfA28 ASN 40 H 0.22 0.10 0.20 -0.55 8.53 8.49 1jxfA28 ASN 40 HA 0.12 0.23 1.04 -0.75 4.76 5.39 1jxfA28 ASN 40 HB2 0.11 -0.03 0.05 -0.04 2.88 2.96 1jxfA28 ASN 40 HB3 0.10 -0.18 0.09 -0.04 2.79 2.76 1jxfA28 ASN 40 HD21 0.05 -0.10 0.00 -0.04 7.03 6.94 1jxfA28 ASN 40 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1jxfA28 ILE 41 H 0.03 0.35 0.17 -0.55 8.25 8.25 1jxfA28 ILE 41 HA 0.14 0.24 0.78 -0.75 4.18 4.58 1jxfA28 ILE 41 HB -0.13 -0.04 0.09 -0.04 1.89 1.76 1jxfA28 ILE 41 HG12 0.21 0.19 -0.12 -0.04 1.49 1.73 1jxfA28 ILE 41 HG13 0.11 -0.07 -0.66 -0.04 1.21 0.55 1jxfA28 ILE 41 HG23 -0.31 -0.02 -0.17 -0.04 0.93 0.38 1jxfA28 ILE 41 HD13 -0.06 -0.02 -0.15 -0.04 0.88 0.61 1jxfA28 VAL 42 H 0.09 0.50 0.17 -0.55 8.24 8.45 1jxfA28 VAL 42 HA -0.30 0.02 0.89 -0.75 4.13 3.99 1jxfA28 VAL 42 HB -0.04 0.09 -0.18 -0.04 2.12 1.95 1jxfA28 VAL 42 HG13 0.21 -0.02 0.01 -0.04 0.97 1.13 1jxfA28 VAL 42 HG23 -0.01 0.06 -0.14 -0.04 0.95 0.82 1jxfA28 PHE 43 H -0.34 0.11 0.08 -0.55 8.34 7.64 1jxfA28 PHE 43 HA -0.44 0.25 0.57 -0.75 4.62 4.25 1jxfA28 PHE 43 HB2 -0.04 0.09 -0.22 -0.04 3.15 2.94 1jxfA28 PHE 43 HB3 0.03 -0.10 -0.28 -0.04 3.06 2.68 1jxfA28 PHE 43 HD2 -0.14 -0.11 -0.37 -0.04 7.28 6.62 1jxfA28 PHE 43 HE2 -0.23 -0.05 -0.14 -0.04 7.38 6.92 1jxfA28 PHE 43 HZ -1.84 -0.04 -0.14 -0.04 7.32 5.25 1jxfA28 ALA 44 H -0.09 0.40 0.19 -0.55 8.40 8.35 1jxfA28 ALA 44 HA 0.08 0.18 0.88 -0.75 4.34 4.73 1jxfA28 ALA 44 HB3 0.22 0.04 -0.02 -0.04 1.41 1.60 1jxfA28 ALA 45 H 0.04 0.18 0.04 -0.55 8.40 8.12 1jxfA28 ALA 45 HA -0.05 0.01 0.34 -0.75 4.34 3.89 1jxfA28 ALA 45 HB3 -0.01 0.03 0.00 -0.04 1.41 1.39 1jxfA28 ASP 46 H -0.09 0.41 0.43 -0.55 8.40 8.61 1jxfA28 ASP 46 HA -0.03 0.21 0.97 -0.75 4.63 5.02 1jxfA28 ASP 46 HB2 -0.04 -0.02 0.26 -0.04 2.71 2.86 1jxfA28 ASP 46 HB3 -0.05 0.01 0.23 -0.04 2.70 2.86 1jxfA28 GLY 47 H -0.07 0.29 -0.10 -0.55 8.43 8.00 1jxfA28 GLY 47 HA2 -0.06 0.02 0.36 -0.51 4.01 3.81 1jxfA28 GLY 47 HA3 -0.09 0.19 0.82 -0.51 4.01 4.42 1jxfA28 VAL 48 H -0.20 0.06 -0.36 -0.55 8.24 7.19 1jxfA28 VAL 48 HA -0.17 0.22 0.72 -0.75 4.13 4.15 1jxfA28 VAL 48 HB -0.65 0.17 0.01 -0.04 2.12 1.61 1jxfA28 VAL 48 HG13 -0.38 -0.02 -0.09 -0.04 0.97 0.44 1jxfA28 VAL 48 HG23 -0.41 0.00 -0.02 -0.04 0.95 0.48 1jxfA28 ASP 49 H -0.08 0.11 0.11 -0.55 8.40 7.99 1jxfA28 ASP 49 HA -0.03 0.21 0.51 -0.75 4.63 4.56 1jxfA28 ASP 49 HB2 0.01 -0.22 -0.06 -0.04 2.71 2.39 1jxfA28 ASP 49 HB3 -0.01 0.06 0.10 -0.04 2.70 2.81 1jxfA28 ALA 50 H -0.01 0.20 0.17 -0.55 8.40 8.22 1jxfA28 ALA 50 HA 0.00 0.11 0.44 -0.75 4.34 4.15 1jxfA28 ALA 50 HB3 -0.00 0.05 0.14 -0.04 1.41 1.56 1jxfA28 ASP 51 H 0.00 0.15 0.07 -0.55 8.40 8.07 1jxfA28 ASP 51 HA -0.00 0.10 0.30 -0.75 4.63 4.28 1jxfA28 ASP 51 HB2 0.00 -0.07 0.09 -0.04 2.71 2.69 1jxfA28 ASP 51 HB3 0.00 0.07 -0.09 -0.04 2.70 2.64 1jxfA28 THR 52 H 0.03 -0.11 -1.02 -0.55 8.28 6.62 1jxfA28 THR 52 HA 0.05 0.09 0.42 -0.75 4.39 4.19 1jxfA28 THR 52 HB 0.06 0.07 0.07 -0.04 4.32 4.47 1jxfA28 THR 52 HG23 0.27 0.00 -0.09 -0.04 1.22 1.36 1jxfA28 ALA 53 H 0.14 0.53 0.07 -0.55 8.40 8.59 1jxfA28 ALA 53 HA 0.44 -0.02 0.19 -0.75 4.34 4.19 1jxfA28 ALA 53 HB3 0.12 0.01 -0.18 -0.04 1.41 1.31 1jxfA28 ALA 54 H 0.03 0.69 -0.56 -0.55 8.40 8.01 1jxfA28 ALA 54 HA -0.04 0.01 0.29 -0.75 4.34 3.85 1jxfA28 ALA 54 HB3 -0.02 0.00 0.00 -0.04 1.41 1.35 1jxfA28 LYS 55 H -0.05 0.41 0.08 -0.55 8.42 8.30 1jxfA28 LYS 55 HA -0.16 0.04 0.46 -0.75 4.32 3.91 1jxfA28 LYS 55 HB2 -0.06 0.09 0.24 -0.04 1.87 2.10 1jxfA28 LYS 55 HB3 -0.09 -0.05 0.04 -0.04 1.79 1.65 1jxfA28 LYS 55 HG2 -0.07 -0.05 0.05 -0.04 1.46 1.35 1jxfA28 LYS 55 HG3 -0.12 0.02 0.12 -0.04 1.46 1.44 1jxfA28 LYS 55 HD2 -0.07 -0.01 0.05 -0.04 1.69 1.62 1jxfA28 LYS 55 HD3 -0.06 -0.00 0.07 -0.04 1.68 1.64 1jxfA28 LYS 55 HE2 -0.03 0.00 0.05 -0.04 2.99 2.97 1jxfA28 LYS 55 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.93 1jxfA28 LEU 56 H -0.08 0.51 -0.33 -0.55 8.37 7.92 1jxfA28 LEU 56 HA -0.26 -0.10 0.37 -0.75 4.35 3.61 1jxfA28 LEU 56 HB2 -0.01 0.00 -0.13 -0.04 1.64 1.46 1jxfA28 LEU 56 HB3 0.05 -0.06 -0.09 -0.04 1.64 1.50 1jxfA28 LEU 56 HG -0.16 -0.12 0.02 -0.04 1.64 1.34 1jxfA28 LEU 56 HD13 -0.26 -0.00 -0.06 -0.04 0.93 0.57 1jxfA28 LEU 56 HD23 -1.45 -0.03 -0.15 -0.04 0.89 -0.78 1jxfA28 SER 57 H -0.29 0.59 -0.54 -0.55 8.46 7.67 1jxfA28 SER 57 HA -1.09 -0.17 0.75 -0.75 4.49 3.22 1jxfA28 SER 57 HB2 -0.21 0.10 0.20 -0.04 3.95 4.00 1jxfA28 SER 57 HB3 -0.25 -0.20 0.13 -0.04 3.93 3.57 1jxfA28 HIS 58 H -0.76 0.16 0.24 -0.55 8.41 7.51 1jxfA28 HIS 58 HA -0.57 0.10 0.68 -0.75 4.63 4.09 1jxfA28 HIS 58 HB2 -0.74 0.14 0.31 -0.04 3.26 2.94 1jxfA28 HIS 58 HB3 -1.30 -0.13 0.09 -0.04 3.20 1.81 1jxfA28 HIS 58 HD2 -0.97 -0.00 -0.07 -0.04 6.97 5.88 1jxfA28 HIS 58 HE1 -0.12 -0.01 0.16 -0.04 7.75 7.73 1jxfA28 LYS 59 H -0.26 0.29 0.17 -0.55 8.42 8.07 1jxfA28 LYS 59 HA -0.10 0.13 0.70 -0.75 4.32 4.30 1jxfA28 LYS 59 HB2 -0.12 0.05 0.18 -0.04 1.87 1.94 1jxfA28 LYS 59 HB3 -0.07 -0.04 0.21 -0.04 1.79 1.85 1jxfA28 LYS 59 HG2 -0.07 -0.00 -0.07 -0.04 1.46 1.28 1jxfA28 LYS 59 HG3 -0.11 0.11 -0.07 -0.04 1.46 1.34 1jxfA28 LYS 59 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.61 1jxfA28 LYS 59 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1jxfA28 LYS 59 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 1jxfA28 LYS 59 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 1jxfA28 GLY 60 H -0.10 0.39 -0.38 -0.55 8.43 7.79 1jxfA28 GLY 60 HA2 0.00 0.19 0.79 -0.51 4.01 4.48 1jxfA28 GLY 60 HA3 0.08 0.01 0.21 -0.51 4.01 3.80 1jxfA28 LEU 61 H -0.03 0.22 0.14 -0.55 8.37 8.15 1jxfA28 LEU 61 HA -0.20 0.20 0.96 -0.75 4.35 4.56 1jxfA28 LEU 61 HB2 -0.15 -0.00 0.07 -0.04 1.64 1.51 1jxfA28 LEU 61 HB3 -1.06 -0.01 -0.07 -0.04 1.64 0.46 1jxfA28 LEU 61 HG 0.30 0.00 -0.07 -0.04 1.64 1.83 1jxfA28 LEU 61 HD13 0.15 0.02 -0.04 -0.04 0.93 1.02 1jxfA28 LEU 61 HD23 0.05 0.02 -0.27 -0.04 0.89 0.64 1jxfA28 ALA 62 H -0.40 0.36 0.12 -0.55 8.40 7.93 1jxfA28 ALA 62 HA -0.36 0.14 0.96 -0.75 4.34 4.33 1jxfA28 ALA 62 HB3 -0.20 0.02 0.02 -0.04 1.41 1.21 1jxfA28 PHE 63 H -0.19 0.22 -0.02 -0.55 8.34 7.79 1jxfA28 PHE 63 HA 0.02 0.23 0.92 -0.75 4.62 5.03 1jxfA28 PHE 63 HB2 0.00 0.03 0.12 -0.04 3.15 3.27 1jxfA28 PHE 63 HB3 0.01 0.02 0.15 -0.04 3.06 3.20 1jxfA28 PHE 63 HD2 0.02 0.09 -0.08 -0.04 7.28 7.27 1jxfA28 PHE 63 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.29 1jxfA28 PHE 63 HZ 0.03 0.05 -0.07 -0.04 7.32 7.29 1jxfA28 ALA 64 H 0.03 0.26 -0.13 -0.55 8.40 8.02 1jxfA28 ALA 64 HA 0.05 0.19 0.72 -0.75 4.34 4.54 1jxfA28 ALA 64 HB3 -0.01 0.03 -0.12 -0.04 1.41 1.27 1jxfA28 ALA 65 H 0.02 0.22 0.01 -0.55 8.40 8.10 1jxfA28 ALA 65 HA 0.02 0.11 0.48 -0.75 4.34 4.20 1jxfA28 ALA 65 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1jxfA28 GLY 66 H -0.02 0.39 -0.26 -0.55 8.43 8.00 1jxfA28 GLY 66 HA2 -0.02 0.06 0.26 -0.51 4.01 3.81 1jxfA28 GLY 66 HA3 -0.02 0.09 0.42 -0.51 4.01 3.99 1jxfA28 GLU 67 H -0.05 0.15 0.20 -0.55 8.60 8.36 1jxfA28 GLU 67 HA -0.13 0.25 1.03 -0.75 4.29 4.69 1jxfA28 GLU 67 HB2 -0.14 0.01 0.12 -0.04 2.09 2.04 1jxfA28 GLU 67 HB3 -0.33 0.04 -0.07 -0.04 1.99 1.59 1jxfA28 GLU 67 HG2 -0.10 0.03 -0.33 -0.04 2.34 1.91 1jxfA28 GLU 67 HG3 -0.13 -0.11 -0.05 -0.04 2.34 2.01 1jxfA28 SER 68 H -0.17 0.27 0.13 -0.55 8.46 8.15 1jxfA28 SER 68 HA -0.05 0.12 0.75 -0.75 4.49 4.55 1jxfA28 SER 68 HB2 -0.02 -0.06 0.06 -0.04 3.95 3.88 1jxfA28 SER 68 HB3 0.03 0.20 0.14 -0.04 3.93 4.25 1jxfA28 PHE 69 H 0.11 0.06 0.07 -0.55 8.34 8.03 1jxfA28 PHE 69 HA -0.13 0.20 0.81 -0.75 4.62 4.75 1jxfA28 PHE 69 HB2 -0.43 -0.05 0.02 -0.04 3.15 2.65 1jxfA28 PHE 69 HB3 -1.44 0.09 -0.03 -0.04 3.06 1.65 1jxfA28 PHE 69 HD2 -0.29 0.02 -0.01 -0.04 7.28 6.96 1jxfA28 PHE 69 HE2 -0.10 0.02 -0.12 -0.04 7.38 7.13 1jxfA28 PHE 69 HZ -0.10 -0.06 -0.18 -0.04 7.32 6.94 1jxfA28 THR 70 H 0.36 0.23 0.18 -0.55 8.28 8.50 1jxfA28 THR 70 HA 0.33 0.48 1.03 -0.75 4.39 5.47 1jxfA28 THR 70 HB 0.13 -0.01 -0.05 -0.04 4.32 4.35 1jxfA28 THR 70 HG23 0.09 0.01 -0.24 -0.04 1.22 1.04 1jxfA28 SER 71 H 0.35 0.39 0.29 -0.55 8.46 8.94 1jxfA28 SER 71 HA 0.08 0.27 1.00 -0.75 4.49 5.09 1jxfA28 SER 71 HB2 0.32 0.11 -0.09 -0.04 3.95 4.24 1jxfA28 SER 71 HB3 0.85 -0.09 -0.01 -0.04 3.93 4.64 1jxfA28 THR 72 H 0.05 0.22 0.09 -0.55 8.28 8.09 1jxfA28 THR 72 HA 0.13 0.18 0.74 -0.75 4.39 4.68 1jxfA28 THR 72 HB 0.01 0.02 0.13 -0.04 4.32 4.44 1jxfA28 THR 72 HG23 0.05 -0.01 -0.10 -0.04 1.22 1.11 1jxfA28 PHE 73 H 0.27 0.71 0.21 -0.55 8.34 8.98 1jxfA28 PHE 73 HA -0.03 0.15 0.74 -0.75 4.62 4.73 1jxfA28 PHE 73 HB2 0.01 0.24 -0.03 -0.04 3.15 3.33 1jxfA28 PHE 73 HB3 0.03 -0.01 0.11 -0.04 3.06 3.14 1jxfA28 PHE 73 HD2 0.01 -0.06 -0.52 -0.04 7.28 6.67 1jxfA28 PHE 73 HE2 0.17 0.04 -0.16 -0.04 7.38 7.38 1jxfA28 PHE 73 HZ 0.11 0.01 -0.12 -0.04 7.32 7.28 1jxfA28 THR 74 H 0.08 0.22 -0.31 -0.55 8.28 7.72 1jxfA28 THR 74 HA 0.08 -0.04 0.73 -0.75 4.39 4.40 1jxfA28 THR 74 HB 0.05 0.05 -0.03 -0.04 4.32 4.34 1jxfA28 THR 74 HG23 0.05 0.02 -0.06 -0.04 1.22 1.18 1jxfA28 GLU 75 H 0.08 0.04 0.02 -0.55 8.60 8.20 1jxfA28 GLU 75 HA 0.04 0.21 0.53 -0.75 4.29 4.32 1jxfA28 GLU 75 HB2 0.07 -0.05 0.08 -0.04 2.09 2.14 1jxfA28 GLU 75 HB3 0.10 -0.06 -0.03 -0.04 1.99 1.96 1jxfA28 GLU 75 HG2 0.01 0.07 -0.12 -0.04 2.34 2.25 1jxfA28 GLU 75 HG3 0.02 0.09 0.02 -0.04 2.34 2.43 1jxfA28 PRO 76 HA 0.04 -0.02 0.38 -0.51 4.44 4.33 1jxfA28 PRO 76 HB2 0.01 0.06 0.08 -0.04 2.28 2.39 1jxfA28 PRO 76 HB3 0.03 0.05 -0.07 -0.04 2.02 1.99 1jxfA28 PRO 76 HG2 0.01 0.00 0.13 -0.04 2.03 2.14 1jxfA28 PRO 76 HG3 0.02 0.07 0.09 -0.04 2.03 2.18 1jxfA28 PRO 76 HD2 0.02 0.02 0.17 -0.04 3.68 3.85 1jxfA28 PRO 76 HD3 0.03 0.27 0.31 -0.04 3.65 4.23 1jxfA28 GLY 77 H 0.01 0.15 0.13 -0.55 8.43 8.17 1jxfA28 GLY 77 HA2 -0.08 0.20 0.58 -0.51 4.01 4.20 1jxfA28 GLY 77 HA3 -0.17 -0.08 0.24 -0.51 4.01 3.48 1jxfA28 THR 78 H -0.36 0.18 0.05 -0.55 8.28 7.60 1jxfA28 THR 78 HA -0.07 0.22 0.74 -0.75 4.39 4.52 1jxfA28 THR 78 HB -0.07 0.02 -0.14 -0.04 4.32 4.08 1jxfA28 THR 78 HG23 -0.12 -0.06 0.15 -0.04 1.22 1.14 1jxfA28 TYR 79 H 0.08 0.24 0.05 -0.55 8.29 8.10 1jxfA28 TYR 79 HA -0.08 0.18 0.99 -0.75 4.56 4.90 1jxfA28 TYR 79 HB2 -0.25 -0.02 0.09 -0.04 3.06 2.85 1jxfA28 TYR 79 HB3 -0.13 0.04 -0.09 -0.04 2.98 2.76 1jxfA28 TYR 79 HD2 -0.13 0.01 -0.21 -0.04 7.15 6.78 1jxfA28 TYR 79 HE2 -0.14 0.02 -0.19 -0.04 6.85 6.49 1jxfA28 THR 80 H -0.07 0.28 0.18 -0.55 8.28 8.12 1jxfA28 THR 80 HA -0.17 0.13 0.64 -0.75 4.39 4.23 1jxfA28 THR 80 HB -0.05 0.09 0.13 -0.04 4.32 4.44 1jxfA28 THR 80 HG23 -0.05 0.02 0.10 -0.04 1.22 1.25 1jxfA28 TYR 81 H -0.33 0.19 0.09 -0.55 8.29 7.70 1jxfA28 TYR 81 HA -0.32 0.13 0.62 -0.75 4.56 4.24 1jxfA28 TYR 81 HB2 -0.02 0.01 -0.15 -0.04 3.06 2.87 1jxfA28 TYR 81 HB3 -1.59 0.01 -0.10 -0.04 2.98 1.26 1jxfA28 TYR 81 HD2 -0.17 0.11 -0.15 -0.04 7.15 6.90 1jxfA28 TYR 81 HE2 0.16 0.09 -0.27 -0.04 6.85 6.80 1jxfA28 TYR 82 H -0.43 0.42 0.15 -0.55 8.29 7.88 1jxfA28 TYR 82 HA -0.55 0.13 0.66 -0.75 4.56 4.05 1jxfA28 TYR 82 HB2 0.04 0.14 0.15 -0.04 3.06 3.35 1jxfA28 TYR 82 HB3 -0.18 -0.08 0.03 -0.04 2.98 2.70 1jxfA28 TYR 82 HD2 -0.00 -0.09 -0.38 -0.04 7.15 6.63 1jxfA28 TYR 82 HE2 0.02 -0.09 -0.07 -0.04 6.85 6.67 1jxfA28 CYS 83 H 0.50 0.42 0.08 -0.55 8.50 8.95 1jxfA28 CYS 83 HA 0.33 0.20 0.60 -0.75 4.58 4.96 1jxfA28 CYS 83 HB2 0.49 0.11 0.12 -0.04 2.97 3.65 1jxfA28 CYS 83 HB3 0.21 -0.27 0.06 -0.04 2.97 2.93 1jxfA28 GLU 84 H 0.17 0.11 0.06 -0.55 8.60 8.40 1jxfA28 GLU 84 HA 0.16 0.09 0.23 -0.75 4.29 4.02 1jxfA28 GLU 84 HB2 0.09 -0.06 0.09 -0.04 2.09 2.18 1jxfA28 GLU 84 HB3 0.05 0.02 -0.02 -0.04 1.99 2.00 1jxfA28 GLU 84 HG2 0.10 0.02 0.02 -0.04 2.34 2.44 1jxfA28 GLU 84 HG3 0.07 0.01 -0.03 -0.04 2.34 2.36 1jxfA28 PRO 85 HA -0.02 0.14 0.54 -0.51 4.44 4.59 1jxfA28 PRO 85 HB2 -0.19 0.07 -0.04 -0.04 2.28 2.08 1jxfA28 PRO 85 HB3 -0.06 0.03 0.04 -0.04 2.02 1.99 1jxfA28 PRO 85 HG2 -0.71 0.12 0.04 -0.04 2.03 1.44 1jxfA28 PRO 85 HG3 -0.11 0.05 -0.01 -0.04 2.03 1.92 1jxfA28 PRO 85 HD2 -0.06 -0.07 -0.20 -0.04 3.68 3.31 1jxfA28 PRO 85 HD3 0.01 0.06 0.08 -0.04 3.65 3.76 1jxfA28 HIS 86 H -0.31 0.08 -0.18 -0.55 8.41 7.45 1jxfA28 HIS 86 HA 0.06 0.13 0.60 -0.75 4.63 4.67 1jxfA28 HIS 86 HB2 0.19 0.02 0.23 -0.04 3.26 3.67 1jxfA28 HIS 86 HB3 0.11 -0.05 0.14 -0.04 3.20 3.35 1jxfA28 HIS 86 HD2 0.05 0.02 -0.19 -0.04 6.97 6.81 1jxfA28 HIS 86 HE1 -0.20 0.27 0.08 -0.04 7.75 7.85 1jxfA28 ARG 87 H 0.02 0.40 -0.87 -0.55 8.46 7.45 1jxfA28 ARG 87 HA -0.11 0.09 0.59 -0.75 4.34 4.15 1jxfA28 ARG 87 HB2 -0.60 -0.11 0.07 -0.04 1.90 1.22 1jxfA28 ARG 87 HB3 -0.19 0.16 -0.04 -0.04 1.80 1.69 1jxfA28 ARG 87 HG2 -0.07 0.28 0.06 -0.04 1.67 1.90 1jxfA28 ARG 87 HG3 -0.08 -0.04 -0.25 -0.04 1.67 1.26 1jxfA28 ARG 87 HD2 -0.26 -0.05 -0.02 -0.04 3.22 2.85 1jxfA28 ARG 87 HD3 -0.09 -0.03 -0.02 -0.04 3.22 3.04 1jxfA28 GLY 88 H 0.04 0.05 -0.54 -0.55 8.43 7.44 1jxfA28 GLY 88 HA2 -0.02 0.11 0.49 -0.51 4.01 4.08 1jxfA28 GLY 88 HA3 -0.02 0.05 0.31 -0.51 4.01 3.84 1jxfA28 ALA 89 H 0.05 0.02 -0.05 -0.55 8.40 7.87 1jxfA28 ALA 89 HA 0.03 0.20 0.76 -0.75 4.34 4.58 1jxfA28 ALA 89 HB3 0.06 0.01 -0.04 -0.04 1.41 1.40 1jxfA28 GLY 90 H 0.09 -0.00 0.16 -0.55 8.43 8.13 1jxfA28 GLY 90 HA2 0.06 0.04 0.27 -0.51 4.01 3.86 1jxfA28 GLY 90 HA3 0.05 0.16 0.62 -0.51 4.01 4.32 1jxfA28 MET 91 H 0.15 0.08 0.11 -0.55 8.47 8.26 1jxfA28 MET 91 HA 0.29 0.18 0.85 -0.75 4.52 5.08 1jxfA28 MET 91 HB2 0.18 -0.06 -0.12 -0.04 2.15 2.11 1jxfA28 MET 91 HB3 0.43 -0.01 0.23 -0.04 2.03 2.64 1jxfA28 MET 91 HG2 0.09 -0.03 -0.11 -0.04 2.63 2.54 1jxfA28 MET 91 HG3 -0.01 0.25 -0.16 -0.04 2.56 2.61 1jxfA28 MET 91 HE3 -1.21 -0.07 -0.41 -0.04 2.10 0.38 1jxfA28 VAL 92 H 0.24 0.29 0.18 -0.55 8.24 8.40 1jxfA28 VAL 92 HA -0.27 0.11 0.82 -0.75 4.13 4.03 1jxfA28 VAL 92 HB -0.01 -0.04 -0.05 -0.04 2.12 1.98 1jxfA28 VAL 92 HG13 -0.06 0.04 -0.03 -0.04 0.97 0.88 1jxfA28 VAL 92 HG23 0.07 -0.04 -0.22 -0.04 0.95 0.71 1jxfA28 GLY 93 H -0.72 0.32 0.22 -0.55 8.43 7.70 1jxfA28 GLY 93 HA2 -0.47 0.16 0.92 -0.51 4.01 4.11 1jxfA28 GLY 93 HA3 -2.07 0.03 0.38 -0.51 4.01 1.84 1jxfA28 LYS 94 H -0.11 0.64 0.31 -0.55 8.42 8.71 1jxfA28 LYS 94 HA -0.10 -0.01 0.82 -0.75 4.32 4.28 1jxfA28 LYS 94 HB2 -0.07 -0.02 -0.19 -0.04 1.87 1.55 1jxfA28 LYS 94 HB3 0.01 -0.02 0.10 -0.04 1.79 1.83 1jxfA28 LYS 94 HG2 -0.05 -0.06 0.10 -0.04 1.46 1.41 1jxfA28 LYS 94 HG3 -0.04 -0.02 -0.00 -0.04 1.46 1.36 1jxfA28 LYS 94 HD2 0.00 -0.04 -0.09 -0.04 1.69 1.52 1jxfA28 LYS 94 HD3 -0.00 0.13 -0.10 -0.04 1.68 1.67 1jxfA28 LYS 94 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1jxfA28 LYS 94 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.90 1jxfA28 VAL 95 H 0.09 0.17 0.05 -0.55 8.24 8.00 1jxfA28 VAL 95 HA 0.19 0.17 0.95 -0.75 4.13 4.69 1jxfA28 VAL 95 HB 0.10 -0.05 0.24 -0.04 2.12 2.38 1jxfA28 VAL 95 HG13 0.06 0.00 -0.15 -0.04 0.97 0.85 1jxfA28 VAL 95 HG23 0.17 0.00 -0.08 -0.04 0.95 1.00 1jxfA28 VAL 96 H 0.16 0.42 0.33 -0.55 8.24 8.61 1jxfA28 VAL 96 HA 0.03 0.24 0.97 -0.75 4.13 4.62 1jxfA28 VAL 96 HB 0.06 0.15 0.04 -0.04 2.12 2.33 1jxfA28 VAL 96 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 1jxfA28 VAL 96 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.71 1jxfA28 VAL 97 H 0.02 0.52 0.26 -0.55 8.24 8.49 1jxfA28 VAL 97 HA 0.17 0.15 0.94 -0.75 4.13 4.63 1jxfA28 VAL 97 HB 0.02 -0.22 0.11 -0.04 2.12 1.99 1jxfA28 VAL 97 HG13 0.11 0.05 -0.43 -0.04 0.97 0.66 1jxfA28 VAL 97 HG23 -0.24 0.00 -0.27 -0.04 0.95 0.40 1jxfA28 ASP 98 H 0.10 0.47 0.01 -0.55 8.40 8.42 1jxfA28 ASP 98 HA 0.03 0.26 0.81 -0.75 4.63 4.98 1jxfA28 ASP 98 HB2 0.03 0.01 -0.14 -0.04 2.71 2.57 1jxfA28 ASP 98 HB3 0.04 0.21 0.01 -0.04 2.70 2.92