============================================================================= 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 4.874 -0.635 2.949 -99.200 -91.000 TRP 31 1.040 0.594 1.937 -2.273 -99.200 -91.000 TRP6 31 1.020 -1.749 1.795 -2.303 -99.200 -91.000 HIS 39 0.900 8.137 -4.637 -1.706 -99.200 -91.000 PHE 43 1.000 -4.620 -0.046 2.387 -99.200 -91.000 HIS 58 0.900 -4.610 -3.329 -4.355 -99.200 -91.000 PHE 63 1.000 6.968 -12.439 -9.043 -99.200 -91.000 PHE 69 1.000 -1.039 -4.536 -7.191 -99.200 -91.000 PHE 73 1.000 -5.930 5.842 -0.173 -99.200 -91.000 TYR 79 0.840 -9.328 2.366 4.012 -99.200 -91.000 TYR 81 0.840 0.634 1.478 2.667 -99.200 -91.000 TYR 82 0.840 -0.467 -5.995 6.291 -99.200 -91.000 HIS 86 0.900 8.813 -7.917 2.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA13 ALA 1 H -0.04 0.00 0.04 -0.55 8.40 7.86 1jxfA13 ALA 1 HA -0.05 -0.07 0.22 -0.75 4.34 3.68 1jxfA13 ALA 1 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.37 1jxfA13 ASN 2 H -0.09 0.20 0.11 -0.55 8.53 8.21 1jxfA13 ASN 2 HA -0.14 0.19 0.79 -0.75 4.76 4.86 1jxfA13 ASN 2 HB2 -0.19 -0.03 -0.21 -0.04 2.88 2.40 1jxfA13 ASN 2 HB3 -0.25 0.15 -0.28 -0.04 2.79 2.37 1jxfA13 ASN 2 HD21 -0.10 -0.02 -0.19 -0.04 7.03 6.68 1jxfA13 ASN 2 HD22 -0.07 0.03 -0.20 -0.04 7.74 7.46 1jxfA13 ALA 3 H -0.30 0.41 0.31 -0.55 8.40 8.27 1jxfA13 ALA 3 HA -0.15 0.10 0.70 -0.75 4.34 4.24 1jxfA13 ALA 3 HB3 -0.23 0.03 0.08 -0.04 1.41 1.25 1jxfA13 THR 4 H -0.13 0.17 0.24 -0.55 8.28 8.01 1jxfA13 THR 4 HA -0.23 0.14 0.75 -0.75 4.39 4.30 1jxfA13 THR 4 HB -0.07 0.00 0.17 -0.04 4.32 4.38 1jxfA13 THR 4 HG23 -0.06 -0.01 -0.11 -0.04 1.22 1.00 1jxfA13 VAL 5 H -0.25 0.38 0.20 -0.55 8.24 8.02 1jxfA13 VAL 5 HA 0.04 0.24 0.93 -0.75 4.13 4.59 1jxfA13 VAL 5 HB -0.60 0.03 0.05 -0.04 2.12 1.56 1jxfA13 VAL 5 HG13 0.56 0.06 -0.30 -0.04 0.97 1.25 1jxfA13 VAL 5 HG23 -0.09 -0.01 -0.45 -0.04 0.95 0.36 1jxfA13 LYS 6 H 0.08 0.37 0.22 -0.55 8.42 8.53 1jxfA13 LYS 6 HA 0.09 0.24 0.69 -0.75 4.32 4.58 1jxfA13 LYS 6 HB2 0.01 0.03 -0.05 -0.04 1.87 1.82 1jxfA13 LYS 6 HB3 0.02 -0.05 0.04 -0.04 1.79 1.76 1jxfA13 LYS 6 HG2 0.07 0.16 0.21 -0.04 1.46 1.86 1jxfA13 LYS 6 HG3 0.01 -0.14 -0.16 -0.04 1.46 1.13 1jxfA13 LYS 6 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 1jxfA13 LYS 6 HD3 0.03 0.04 -0.02 -0.04 1.68 1.70 1jxfA13 LYS 6 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1jxfA13 LYS 6 HE3 0.00 -0.08 -0.06 -0.04 2.99 2.81 1jxfA13 MET 7 H -0.00 0.50 0.21 -0.55 8.47 8.63 1jxfA13 MET 7 HA -0.15 0.21 0.83 -0.75 4.52 4.65 1jxfA13 MET 7 HB2 -0.29 -0.05 0.10 -0.04 2.15 1.87 1jxfA13 MET 7 HB3 -0.65 -0.01 0.09 -0.04 2.03 1.41 1jxfA13 MET 7 HG2 0.35 0.02 -0.25 -0.04 2.63 2.71 1jxfA13 MET 7 HG3 0.23 0.08 -0.22 -0.04 2.56 2.61 1jxfA13 MET 7 HE3 0.09 -0.01 -0.23 -0.04 2.10 1.91 1jxfA13 GLY 8 H -0.08 0.12 -0.40 -0.55 8.43 7.53 1jxfA13 GLY 8 HA2 -0.11 0.00 0.63 -0.51 4.01 4.02 1jxfA13 GLY 8 HA3 -0.10 0.12 0.69 -0.51 4.01 4.21 1jxfA13 SER 9 H -0.04 0.21 0.22 -0.55 8.46 8.30 1jxfA13 SER 9 HA -0.01 0.07 0.32 -0.75 4.49 4.11 1jxfA13 SER 9 HB2 -0.01 0.04 0.06 -0.04 3.95 4.00 1jxfA13 SER 9 HB3 -0.01 0.07 0.13 -0.04 3.93 4.07 1jxfA13 ASP 10 H -0.01 0.14 0.09 -0.55 8.40 8.07 1jxfA13 ASP 10 HA -0.01 0.15 0.45 -0.75 4.63 4.47 1jxfA13 ASP 10 HB2 -0.01 0.05 0.19 -0.04 2.71 2.89 1jxfA13 ASP 10 HB3 -0.01 0.03 0.11 -0.04 2.70 2.79 1jxfA13 SER 11 H -0.02 0.58 -0.30 -0.55 8.46 8.18 1jxfA13 SER 11 HA -0.01 0.19 0.67 -0.75 4.49 4.59 1jxfA13 SER 11 HB2 -0.01 0.01 -0.34 -0.04 3.95 3.57 1jxfA13 SER 11 HB3 -0.01 -0.17 -0.06 -0.04 3.93 3.64 1jxfA13 GLY 12 H -0.02 0.00 0.02 -0.55 8.43 7.89 1jxfA13 GLY 12 HA2 -0.02 0.01 0.23 -0.51 4.01 3.72 1jxfA13 GLY 12 HA3 -0.02 0.15 0.54 -0.51 4.01 4.17 1jxfA13 ALA 13 H -0.03 0.18 0.07 -0.55 8.40 8.08 1jxfA13 ALA 13 HA -0.04 0.21 0.80 -0.75 4.34 4.55 1jxfA13 ALA 13 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 1jxfA13 LEU 14 H -0.08 0.20 0.06 -0.55 8.37 8.01 1jxfA13 LEU 14 HA -0.11 0.15 0.62 -0.75 4.35 4.26 1jxfA13 LEU 14 HB2 -0.08 0.10 0.07 -0.04 1.64 1.69 1jxfA13 LEU 14 HB3 -0.04 0.03 0.12 -0.04 1.64 1.70 1jxfA13 LEU 14 HG -0.15 -0.06 0.22 -0.04 1.64 1.60 1jxfA13 LEU 14 HD13 -0.42 0.00 0.05 -0.04 0.93 0.52 1jxfA13 LEU 14 HD23 -0.28 0.00 0.06 -0.04 0.89 0.63 1jxfA13 VAL 15 H -0.17 0.23 0.12 -0.55 8.24 7.87 1jxfA13 VAL 15 HA -0.12 0.15 0.71 -0.75 4.13 4.11 1jxfA13 VAL 15 HB -0.00 0.06 -0.10 -0.04 2.12 2.04 1jxfA13 VAL 15 HG13 -0.03 -0.01 -0.34 -0.04 0.97 0.55 1jxfA13 VAL 15 HG23 -0.03 -0.03 -0.04 -0.04 0.95 0.81 1jxfA13 PHE 16 H 0.08 0.18 0.02 -0.55 8.34 8.07 1jxfA13 PHE 16 HA 0.10 0.24 0.61 -0.75 4.62 4.82 1jxfA13 PHE 16 HB2 0.00 0.06 0.05 -0.04 3.15 3.21 1jxfA13 PHE 16 HB3 0.09 0.05 -0.12 -0.04 3.06 3.04 1jxfA13 PHE 16 HD2 0.15 0.03 -0.34 -0.04 7.28 7.08 1jxfA13 PHE 16 HE2 0.08 0.16 -0.12 -0.04 7.38 7.46 1jxfA13 PHE 16 HZ 0.07 -0.06 -0.33 -0.04 7.32 6.96 1jxfA13 GLU 17 H 0.19 0.58 0.16 -0.55 8.60 8.98 1jxfA13 GLU 17 HA 0.15 -0.08 0.83 -0.75 4.29 4.44 1jxfA13 GLU 17 HB2 0.06 -0.01 -0.15 -0.04 2.09 1.95 1jxfA13 GLU 17 HB3 0.06 0.00 -0.03 -0.04 1.99 1.98 1jxfA13 GLU 17 HG2 0.08 -0.10 0.16 -0.04 2.34 2.44 1jxfA13 GLU 17 HG3 0.06 0.03 -0.09 -0.04 2.34 2.31 1jxfA13 PRO 18 HA 0.10 -0.00 0.48 -0.51 4.44 4.50 1jxfA13 PRO 18 HB2 0.09 0.20 -0.01 -0.04 2.28 2.52 1jxfA13 PRO 18 HB3 0.06 0.01 0.15 -0.04 2.02 2.19 1jxfA13 PRO 18 HG2 0.07 0.01 0.02 -0.04 2.03 2.08 1jxfA13 PRO 18 HG3 0.04 0.01 0.13 -0.04 2.03 2.17 1jxfA13 PRO 18 HD2 0.08 0.10 0.33 -0.04 3.68 4.15 1jxfA13 PRO 18 HD3 0.04 0.12 0.41 -0.04 3.65 4.18 1jxfA13 SER 19 H 0.12 0.09 0.26 -0.55 8.46 8.38 1jxfA13 SER 19 HA 0.19 0.10 0.39 -0.75 4.49 4.42 1jxfA13 SER 19 HB2 0.08 0.05 0.25 -0.04 3.95 4.29 1jxfA13 SER 19 HB3 0.11 0.08 0.29 -0.04 3.93 4.37 1jxfA13 THR 20 H 0.11 0.02 -0.36 -0.55 8.28 7.51 1jxfA13 THR 20 HA 0.16 0.43 0.90 -0.75 4.39 5.12 1jxfA13 THR 20 HB 0.07 -0.07 0.02 -0.04 4.32 4.30 1jxfA13 THR 20 HG23 0.07 0.01 -0.08 -0.04 1.22 1.18 1jxfA13 VAL 21 H 0.18 0.42 0.26 -0.55 8.24 8.55 1jxfA13 VAL 21 HA 0.08 0.15 0.92 -0.75 4.13 4.53 1jxfA13 VAL 21 HB 0.05 -0.02 0.04 -0.04 2.12 2.15 1jxfA13 VAL 21 HG13 0.14 0.03 -0.38 -0.04 0.97 0.72 1jxfA13 VAL 21 HG23 0.17 -0.03 -0.12 -0.04 0.95 0.94 1jxfA13 THR 22 H 0.06 0.18 0.09 -0.55 8.28 8.06 1jxfA13 THR 22 HA 0.10 0.46 1.06 -0.75 4.39 5.25 1jxfA13 THR 22 HB 0.04 -0.06 0.14 -0.04 4.32 4.40 1jxfA13 THR 22 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 1jxfA13 ILE 23 H 0.14 0.22 0.12 -0.55 8.25 8.18 1jxfA13 ILE 23 HA 0.03 0.18 0.93 -0.75 4.18 4.57 1jxfA13 ILE 23 HB 0.00 -0.09 0.18 -0.04 1.89 1.94 1jxfA13 ILE 23 HG12 0.18 -0.05 -0.08 -0.04 1.49 1.51 1jxfA13 ILE 23 HG13 0.30 0.00 -0.02 -0.04 1.21 1.46 1jxfA13 ILE 23 HG23 -0.04 -0.00 -0.13 -0.04 0.93 0.72 1jxfA13 ILE 23 HD13 0.08 0.00 -0.08 -0.04 0.88 0.83 1jxfA13 LYS 24 H 0.02 0.05 0.16 -0.55 8.42 8.10 1jxfA13 LYS 24 HA 0.04 0.21 0.60 -0.75 4.32 4.42 1jxfA13 LYS 24 HB2 0.01 -0.05 0.06 -0.04 1.87 1.85 1jxfA13 LYS 24 HB3 0.02 0.04 0.16 -0.04 1.79 1.97 1jxfA13 LYS 24 HG2 0.01 -0.07 0.05 -0.04 1.46 1.42 1jxfA13 LYS 24 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 1jxfA13 LYS 24 HD2 0.01 0.03 0.06 -0.04 1.69 1.76 1jxfA13 LYS 24 HD3 0.02 0.05 -0.06 -0.04 1.68 1.65 1jxfA13 LYS 24 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1jxfA13 LYS 24 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1jxfA13 ALA 25 H 0.03 0.26 0.20 -0.55 8.40 8.34 1jxfA13 ALA 25 HA 0.07 0.31 0.91 -0.75 4.34 4.88 1jxfA13 ALA 25 HB3 0.03 -0.02 0.14 -0.04 1.41 1.52 1jxfA13 GLY 26 H 0.08 0.73 0.13 -0.55 8.43 8.82 1jxfA13 GLY 26 HA2 0.03 -0.10 0.27 -0.51 4.01 3.70 1jxfA13 GLY 26 HA3 0.02 0.17 0.82 -0.51 4.01 4.52 1jxfA13 GLU 27 H 0.04 0.15 -0.30 -0.55 8.60 7.94 1jxfA13 GLU 27 HA -0.03 0.13 0.48 -0.75 4.29 4.12 1jxfA13 GLU 27 HB2 -0.01 -0.06 0.01 -0.04 2.09 1.99 1jxfA13 GLU 27 HB3 -0.06 0.06 0.03 -0.04 1.99 1.98 1jxfA13 GLU 27 HG2 -0.09 0.05 0.18 -0.04 2.34 2.43 1jxfA13 GLU 27 HG3 -0.07 -0.03 0.22 -0.04 2.34 2.42 1jxfA13 GLU 28 H -0.13 0.16 0.23 -0.55 8.60 8.32 1jxfA13 GLU 28 HA -0.22 0.22 1.15 -0.75 4.29 4.69 1jxfA13 GLU 28 HB2 -0.12 -0.01 0.05 -0.04 2.09 1.97 1jxfA13 GLU 28 HB3 -0.14 -0.02 0.13 -0.04 1.99 1.92 1jxfA13 GLU 28 HG2 -0.03 -0.00 -0.07 -0.04 2.34 2.19 1jxfA13 GLU 28 HG3 -0.03 0.01 -0.09 -0.04 2.34 2.19 1jxfA13 VAL 29 H -0.40 0.36 0.36 -0.55 8.24 8.01 1jxfA13 VAL 29 HA -0.56 -0.02 0.88 -0.75 4.13 3.68 1jxfA13 VAL 29 HB -1.45 -0.04 -0.05 -0.04 2.12 0.54 1jxfA13 VAL 29 HG13 -1.50 0.07 -0.19 -0.04 0.97 -0.69 1jxfA13 VAL 29 HG23 -1.18 0.02 -0.06 -0.04 0.95 -0.31 1jxfA13 LYS 30 H -0.53 0.62 0.24 -0.55 8.42 8.19 1jxfA13 LYS 30 HA -0.20 0.43 1.06 -0.75 4.32 4.86 1jxfA13 LYS 30 HB2 -0.15 -0.06 -0.12 -0.04 1.87 1.50 1jxfA13 LYS 30 HB3 -0.18 -0.07 -0.07 -0.04 1.79 1.43 1jxfA13 LYS 30 HG2 -0.04 -0.10 -0.19 -0.04 1.46 1.08 1jxfA13 LYS 30 HG3 0.01 0.25 0.06 -0.04 1.46 1.75 1jxfA13 LYS 30 HD2 0.00 0.06 -0.12 -0.04 1.69 1.59 1jxfA13 LYS 30 HD3 -0.04 -0.03 -0.11 -0.04 1.68 1.47 1jxfA13 LYS 30 HE2 -0.05 -0.02 -0.09 -0.04 2.99 2.79 1jxfA13 LYS 30 HE3 -0.05 -0.05 -0.11 -0.04 2.99 2.74 1jxfA13 TRP 31 H 0.16 0.37 0.12 -0.55 7.97 8.07 1jxfA13 TRP 31 HA -0.02 0.35 1.01 -0.75 4.62 5.20 1jxfA13 TRP 31 HB2 0.01 -0.16 0.06 -0.04 3.23 3.11 1jxfA13 TRP 31 HB3 0.02 0.05 -0.04 -0.04 3.23 3.21 1jxfA13 TRP 31 HD1 0.04 0.19 -0.12 -0.04 7.22 7.30 1jxfA13 TRP 31 HE1 -0.84 -0.01 -0.20 -0.04 10.20 9.11 1jxfA13 TRP 31 HE3 -0.04 -0.08 -0.42 -0.04 7.59 7.00 1jxfA13 TRP 31 HZ2 -0.24 -0.02 -0.21 -0.04 7.44 6.92 1jxfA13 TRP 31 HZ3 0.11 0.01 -0.44 -0.04 7.13 6.77 1jxfA13 TRP 31 HH2 0.51 -0.03 -0.20 -0.04 7.19 7.43 1jxfA13 VAL 32 H 0.07 0.19 -0.09 -0.55 8.24 7.85 1jxfA13 VAL 32 HA 0.02 0.09 0.70 -0.75 4.13 4.19 1jxfA13 VAL 32 HB -0.01 -0.03 -0.04 -0.04 2.12 1.99 1jxfA13 VAL 32 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.80 1jxfA13 VAL 32 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.88 1jxfA13 ASN 33 H -0.01 0.10 0.13 -0.55 8.53 8.21 1jxfA13 ASN 33 HA -0.02 0.15 0.81 -0.75 4.76 4.94 1jxfA13 ASN 33 HB2 0.01 -0.03 -0.00 -0.04 2.88 2.81 1jxfA13 ASN 33 HB3 -0.01 0.13 0.04 -0.04 2.79 2.91 1jxfA13 ASN 33 HD21 -0.04 0.03 -0.02 -0.04 7.03 6.95 1jxfA13 ASN 33 HD22 -0.05 -0.10 0.08 -0.04 7.74 7.64 1jxfA13 ASN 34 H -0.00 0.18 -0.00 -0.55 8.53 8.16 1jxfA13 ASN 34 HA -0.01 0.13 0.74 -0.75 4.76 4.86 1jxfA13 ASN 34 HB2 -0.02 0.02 0.05 -0.04 2.88 2.89 1jxfA13 ASN 34 HB3 -0.01 -0.08 -0.05 -0.04 2.79 2.61 1jxfA13 ASN 34 HD21 -0.01 -0.08 -0.10 -0.04 7.03 6.80 1jxfA13 ASN 34 HD22 -0.01 -0.09 -0.17 -0.04 7.74 7.44 1jxfA13 LYS 35 H 0.00 0.30 0.12 -0.55 8.42 8.29 1jxfA13 LYS 35 HA -0.01 0.15 0.64 -0.75 4.32 4.34 1jxfA13 LYS 35 HB2 -0.01 -0.02 -0.18 -0.04 1.87 1.63 1jxfA13 LYS 35 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.73 1jxfA13 LYS 35 HG2 -0.02 0.31 0.02 -0.04 1.46 1.73 1jxfA13 LYS 35 HG3 -0.02 0.06 -0.16 -0.04 1.46 1.30 1jxfA13 LYS 35 HD2 -0.02 0.05 0.02 -0.04 1.69 1.71 1jxfA13 LYS 35 HD3 -0.03 -0.10 0.08 -0.04 1.68 1.59 1jxfA13 LYS 35 HE2 -0.03 0.06 0.10 -0.04 2.99 3.08 1jxfA13 LYS 35 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98 1jxfA13 LEU 36 H -0.03 0.14 0.11 -0.55 8.37 8.05 1jxfA13 LEU 36 HA -0.06 0.07 0.33 -0.75 4.35 3.93 1jxfA13 LEU 36 HB2 0.17 0.27 0.03 -0.04 1.64 2.07 1jxfA13 LEU 36 HB3 -0.10 0.03 0.20 -0.04 1.64 1.73 1jxfA13 LEU 36 HG -0.05 -0.15 -0.14 -0.04 1.64 1.26 1jxfA13 LEU 36 HD13 -0.07 0.04 0.00 -0.04 0.93 0.86 1jxfA13 LEU 36 HD23 -0.02 -0.01 -0.45 -0.04 0.89 0.37 1jxfA13 SER 37 H -0.09 -0.02 -0.04 -0.55 8.46 7.76 1jxfA13 SER 37 HA -0.18 0.18 0.38 -0.75 4.49 4.12 1jxfA13 SER 37 HB2 -0.16 -0.06 -0.04 -0.04 3.95 3.65 1jxfA13 SER 37 HB3 -0.39 0.09 -0.01 -0.04 3.93 3.58 1jxfA13 PRO 38 HA -0.23 0.10 0.42 -0.51 4.44 4.22 1jxfA13 PRO 38 HB2 0.11 -0.05 -0.02 -0.04 2.28 2.28 1jxfA13 PRO 38 HB3 -0.11 0.09 0.11 -0.04 2.02 2.07 1jxfA13 PRO 38 HG2 0.10 0.02 0.06 -0.04 2.03 2.16 1jxfA13 PRO 38 HG3 0.37 0.04 0.07 -0.04 2.03 2.47 1jxfA13 PRO 38 HD2 -0.06 0.09 0.23 -0.04 3.68 3.90 1jxfA13 PRO 38 HD3 -0.10 0.12 0.29 -0.04 3.65 3.91 1jxfA13 HIS 39 H 0.07 0.17 0.10 -0.55 8.41 8.21 1jxfA13 HIS 39 HA 0.08 0.19 1.05 -0.75 4.63 5.20 1jxfA13 HIS 39 HB2 -0.00 -0.12 0.05 -0.04 3.26 3.16 1jxfA13 HIS 39 HB3 0.05 0.01 0.06 -0.04 3.20 3.28 1jxfA13 HIS 39 HD2 0.10 -0.07 0.09 -0.04 6.97 7.05 1jxfA13 HIS 39 HE1 -0.16 -0.22 0.19 -0.04 7.75 7.52 1jxfA13 ASN 40 H 0.13 0.09 0.08 -0.55 8.53 8.29 1jxfA13 ASN 40 HA 0.23 0.13 0.59 -0.75 4.76 4.96 1jxfA13 ASN 40 HB2 0.09 -0.12 0.08 -0.04 2.88 2.88 1jxfA13 ASN 40 HB3 0.08 0.02 -0.05 -0.04 2.79 2.79 1jxfA13 ASN 40 HD21 0.07 -0.02 -0.13 -0.04 7.03 6.91 1jxfA13 ASN 40 HD22 0.10 0.37 -0.14 -0.04 7.74 8.03 1jxfA13 ILE 41 H -0.04 0.12 -0.03 -0.55 8.25 7.74 1jxfA13 ILE 41 HA -0.15 0.33 0.79 -0.75 4.18 4.39 1jxfA13 ILE 41 HB -0.58 -0.06 0.06 -0.04 1.89 1.28 1jxfA13 ILE 41 HG12 -0.38 0.05 -0.18 -0.04 1.49 0.93 1jxfA13 ILE 41 HG13 -0.07 0.04 -0.92 -0.04 1.21 0.22 1jxfA13 ILE 41 HG23 -1.15 0.00 -0.15 -0.04 0.93 -0.41 1jxfA13 ILE 41 HD13 -0.51 0.01 -0.15 -0.04 0.88 0.19 1jxfA13 VAL 42 H -0.10 0.37 0.07 -0.55 8.24 8.03 1jxfA13 VAL 42 HA -0.05 0.19 1.07 -0.75 4.13 4.58 1jxfA13 VAL 42 HB 0.19 0.00 0.00 -0.04 2.12 2.28 1jxfA13 VAL 42 HG13 0.05 0.02 0.04 -0.04 0.97 1.04 1jxfA13 VAL 42 HG23 0.21 -0.02 -0.08 -0.04 0.95 1.02 1jxfA13 PHE 43 H 0.03 0.15 0.11 -0.55 8.34 8.07 1jxfA13 PHE 43 HA -0.25 0.29 0.53 -0.75 4.62 4.44 1jxfA13 PHE 43 HB2 -0.04 0.06 -0.02 -0.04 3.15 3.11 1jxfA13 PHE 43 HB3 0.05 -0.07 -0.08 -0.04 3.06 2.91 1jxfA13 PHE 43 HD2 -0.00 0.22 -0.62 -0.04 7.28 6.84 1jxfA13 PHE 43 HE2 0.34 0.12 -0.52 -0.04 7.38 7.28 1jxfA13 PHE 43 HZ 0.29 0.02 -0.23 -0.04 7.32 7.36 1jxfA13 ALA 44 H -0.22 0.49 0.32 -0.55 8.40 8.44 1jxfA13 ALA 44 HA 0.10 0.05 0.58 -0.75 4.34 4.32 1jxfA13 ALA 44 HB3 0.23 0.02 0.06 -0.04 1.41 1.68 1jxfA13 ALA 45 H 0.07 0.20 0.12 -0.55 8.40 8.24 1jxfA13 ALA 45 HA -0.00 -0.08 0.21 -0.75 4.34 3.72 1jxfA13 ALA 45 HB3 0.01 0.01 -0.00 -0.04 1.41 1.39 1jxfA13 ASP 46 H -0.04 0.06 0.23 -0.55 8.40 8.11 1jxfA13 ASP 46 HA -0.00 0.19 1.02 -0.75 4.63 5.08 1jxfA13 ASP 46 HB2 0.02 -0.03 0.28 -0.04 2.71 2.95 1jxfA13 ASP 46 HB3 0.00 -0.02 0.27 -0.04 2.70 2.91 1jxfA13 GLY 47 H -0.07 0.21 -0.14 -0.55 8.43 7.89 1jxfA13 GLY 47 HA2 -0.07 0.01 0.34 -0.51 4.01 3.78 1jxfA13 GLY 47 HA3 -0.11 0.25 0.90 -0.51 4.01 4.54 1jxfA13 VAL 48 H -0.20 0.03 -0.12 -0.55 8.24 7.41 1jxfA13 VAL 48 HA -0.23 0.25 0.79 -0.75 4.13 4.19 1jxfA13 VAL 48 HB -0.84 0.02 -0.21 -0.04 2.12 1.05 1jxfA13 VAL 48 HG13 -0.24 -0.02 -0.25 -0.04 0.97 0.42 1jxfA13 VAL 48 HG23 -0.48 -0.00 -0.08 -0.04 0.95 0.34 1jxfA13 ASP 49 H -0.09 0.13 0.09 -0.55 8.40 7.98 1jxfA13 ASP 49 HA -0.03 0.19 0.50 -0.75 4.63 4.54 1jxfA13 ASP 49 HB2 0.00 -0.34 0.06 -0.04 2.71 2.39 1jxfA13 ASP 49 HB3 -0.01 0.07 0.13 -0.04 2.70 2.85 1jxfA13 ALA 50 H -0.01 0.22 0.20 -0.55 8.40 8.27 1jxfA13 ALA 50 HA 0.02 0.12 0.41 -0.75 4.34 4.14 1jxfA13 ALA 50 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 1jxfA13 ASP 51 H 0.01 0.07 -0.09 -0.55 8.40 7.84 1jxfA13 ASP 51 HA 0.01 0.18 0.41 -0.75 4.63 4.47 1jxfA13 ASP 51 HB2 0.01 -0.08 0.14 -0.04 2.71 2.73 1jxfA13 ASP 51 HB3 0.01 0.08 -0.04 -0.04 2.70 2.70 1jxfA13 THR 52 H 0.02 0.04 -0.12 -0.55 8.28 7.67 1jxfA13 THR 52 HA 0.02 0.08 0.40 -0.75 4.39 4.14 1jxfA13 THR 52 HB 0.04 -0.09 0.13 -0.04 4.32 4.35 1jxfA13 THR 52 HG23 0.22 0.05 -0.16 -0.04 1.22 1.29 1jxfA13 ALA 53 H 0.07 0.46 -0.51 -0.55 8.40 7.87 1jxfA13 ALA 53 HA 0.07 0.01 0.50 -0.75 4.34 4.16 1jxfA13 ALA 53 HB3 0.10 0.03 -0.02 -0.04 1.41 1.49 1jxfA13 ALA 54 H 0.03 0.22 -0.36 -0.55 8.40 7.74 1jxfA13 ALA 54 HA 0.02 0.02 0.46 -0.75 4.34 4.08 1jxfA13 ALA 54 HB3 0.00 -0.06 0.21 -0.04 1.41 1.53 1jxfA13 LYS 55 H -0.01 0.21 -0.22 -0.55 8.42 7.84 1jxfA13 LYS 55 HA -0.07 0.14 0.61 -0.75 4.32 4.25 1jxfA13 LYS 55 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.88 1jxfA13 LYS 55 HB3 -0.04 -0.02 0.13 -0.04 1.79 1.83 1jxfA13 LYS 55 HG2 -0.04 -0.04 -0.02 -0.04 1.46 1.31 1jxfA13 LYS 55 HG3 -0.06 0.06 0.08 -0.04 1.46 1.49 1jxfA13 LYS 55 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 1jxfA13 LYS 55 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1jxfA13 LYS 55 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1jxfA13 LYS 55 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.96 1jxfA13 LEU 56 H -0.06 0.33 0.07 -0.55 8.37 8.16 1jxfA13 LEU 56 HA 0.03 -0.09 0.39 -0.75 4.35 3.93 1jxfA13 LEU 56 HB2 -0.30 -0.01 0.11 -0.04 1.64 1.40 1jxfA13 LEU 56 HB3 -0.35 -0.07 -0.01 -0.04 1.64 1.17 1jxfA13 LEU 56 HG -0.30 0.26 0.15 -0.04 1.64 1.70 1jxfA13 LEU 56 HD13 -1.32 -0.04 -0.06 -0.04 0.93 -0.54 1jxfA13 LEU 56 HD23 -0.05 -0.09 0.13 -0.04 0.89 0.84 1jxfA13 SER 57 H 0.04 0.43 -0.60 -0.55 8.46 7.79 1jxfA13 SER 57 HA 0.20 -0.16 0.63 -0.75 4.49 4.40 1jxfA13 SER 57 HB2 0.06 -0.20 0.18 -0.04 3.95 3.95 1jxfA13 SER 57 HB3 0.16 0.14 0.22 -0.04 3.93 4.41 1jxfA13 HIS 58 H 0.03 0.46 0.52 -0.55 8.41 8.87 1jxfA13 HIS 58 HA -0.17 0.26 0.96 -0.75 4.63 4.94 1jxfA13 HIS 58 HB2 -0.44 0.06 0.24 -0.04 3.26 3.08 1jxfA13 HIS 58 HB3 -0.60 -0.30 0.24 -0.04 3.20 2.49 1jxfA13 HIS 58 HD2 -0.86 -0.11 0.09 -0.04 6.97 6.04 1jxfA13 HIS 58 HE1 0.17 -0.01 -0.02 -0.04 7.75 7.85 1jxfA13 LYS 59 H -0.06 0.00 0.18 -0.55 8.42 7.99 1jxfA13 LYS 59 HA 0.02 0.02 0.35 -0.75 4.32 3.96 1jxfA13 LYS 59 HB2 -0.01 0.04 -0.37 -0.04 1.87 1.49 1jxfA13 LYS 59 HB3 0.01 -0.02 0.18 -0.04 1.79 1.92 1jxfA13 LYS 59 HG2 0.03 0.01 0.25 -0.04 1.46 1.71 1jxfA13 LYS 59 HG3 0.02 0.02 0.04 -0.04 1.46 1.49 1jxfA13 LYS 59 HD2 0.02 -0.02 0.07 -0.04 1.69 1.72 1jxfA13 LYS 59 HD3 0.03 -0.02 0.06 -0.04 1.68 1.70 1jxfA13 LYS 59 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1jxfA13 LYS 59 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 1jxfA13 GLY 60 H 0.00 -0.03 0.10 -0.55 8.43 7.97 1jxfA13 GLY 60 HA2 0.09 0.23 0.75 -0.51 4.01 4.56 1jxfA13 GLY 60 HA3 0.18 -0.01 0.44 -0.51 4.01 4.12 1jxfA13 LEU 61 H 0.35 0.31 0.20 -0.55 8.37 8.70 1jxfA13 LEU 61 HA 0.25 0.04 0.35 -0.75 4.35 4.24 1jxfA13 LEU 61 HB2 0.10 0.11 -0.48 -0.04 1.64 1.33 1jxfA13 LEU 61 HB3 0.11 -0.02 -0.14 -0.04 1.64 1.55 1jxfA13 LEU 61 HG 0.47 -0.14 0.02 -0.04 1.64 1.95 1jxfA13 LEU 61 HD13 0.16 0.01 0.07 -0.04 0.93 1.13 1jxfA13 LEU 61 HD23 -0.19 0.01 -0.06 -0.04 0.89 0.61 1jxfA13 ALA 62 H 0.29 0.20 0.04 -0.55 8.40 8.38 1jxfA13 ALA 62 HA 0.07 0.16 0.87 -0.75 4.34 4.68 1jxfA13 ALA 62 HB3 -0.07 0.04 0.04 -0.04 1.41 1.38 1jxfA13 PHE 63 H 0.21 0.22 -0.01 -0.55 8.34 8.21 1jxfA13 PHE 63 HA -0.00 0.18 0.77 -0.75 4.62 4.82 1jxfA13 PHE 63 HB2 0.01 -0.00 -0.03 -0.04 3.15 3.09 1jxfA13 PHE 63 HB3 0.00 0.04 0.19 -0.04 3.06 3.25 1jxfA13 PHE 63 HD2 0.01 -0.14 -0.34 -0.04 7.28 6.77 1jxfA13 PHE 63 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 1jxfA13 PHE 63 HZ -0.00 0.04 -0.01 -0.04 7.32 7.31 1jxfA13 ALA 64 H 0.02 0.17 -0.12 -0.55 8.40 7.93 1jxfA13 ALA 64 HA 0.03 0.16 0.71 -0.75 4.34 4.49 1jxfA13 ALA 64 HB3 0.03 0.03 -0.11 -0.04 1.41 1.32 1jxfA13 ALA 65 H -0.00 0.18 0.02 -0.55 8.40 8.05 1jxfA13 ALA 65 HA -0.02 -0.01 0.35 -0.75 4.34 3.91 1jxfA13 ALA 65 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1jxfA13 GLY 66 H -0.03 -0.02 0.32 -0.55 8.43 8.16 1jxfA13 GLY 66 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 1jxfA13 GLY 66 HA3 -0.02 0.20 0.90 -0.51 4.01 4.58 1jxfA13 GLU 67 H -0.05 0.00 0.20 -0.55 8.60 8.21 1jxfA13 GLU 67 HA -0.07 0.23 1.07 -0.75 4.29 4.77 1jxfA13 GLU 67 HB2 -0.07 0.07 0.19 -0.04 2.09 2.24 1jxfA13 GLU 67 HB3 -0.20 -0.02 0.11 -0.04 1.99 1.84 1jxfA13 GLU 67 HG2 -0.04 0.13 -0.00 -0.04 2.34 2.39 1jxfA13 GLU 67 HG3 -0.02 -0.09 -0.03 -0.04 2.34 2.16 1jxfA13 SER 68 H -0.06 0.24 0.12 -0.55 8.46 8.21 1jxfA13 SER 68 HA -0.06 0.37 1.18 -0.75 4.49 5.22 1jxfA13 SER 68 HB2 0.02 0.01 -0.10 -0.04 3.95 3.84 1jxfA13 SER 68 HB3 0.01 0.00 -0.22 -0.04 3.93 3.69 1jxfA13 PHE 69 H 0.18 0.24 0.26 -0.55 8.34 8.46 1jxfA13 PHE 69 HA 0.10 0.15 0.70 -0.75 4.62 4.81 1jxfA13 PHE 69 HB2 0.02 0.01 0.11 -0.04 3.15 3.24 1jxfA13 PHE 69 HB3 -0.23 0.09 0.10 -0.04 3.06 2.97 1jxfA13 PHE 69 HD2 -0.05 0.05 0.03 -0.04 7.28 7.27 1jxfA13 PHE 69 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.37 1jxfA13 PHE 69 HZ 0.07 -0.17 0.01 -0.04 7.32 7.19 1jxfA13 THR 70 H 0.50 0.25 0.24 -0.55 8.28 8.72 1jxfA13 THR 70 HA 0.17 0.43 0.95 -0.75 4.39 5.19 1jxfA13 THR 70 HB 0.17 -0.02 -0.01 -0.04 4.32 4.42 1jxfA13 THR 70 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.15 1jxfA13 SER 71 H 0.05 0.33 0.33 -0.55 8.46 8.63 1jxfA13 SER 71 HA 0.29 0.20 0.81 -0.75 4.49 5.04 1jxfA13 SER 71 HB2 0.89 0.21 -0.07 -0.04 3.95 4.94 1jxfA13 SER 71 HB3 0.77 -0.04 -0.07 -0.04 3.93 4.54 1jxfA13 THR 72 H 0.11 0.21 0.11 -0.55 8.28 8.17 1jxfA13 THR 72 HA 0.05 0.18 0.83 -0.75 4.39 4.71 1jxfA13 THR 72 HB 0.03 -0.03 0.17 -0.04 4.32 4.45 1jxfA13 THR 72 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 1jxfA13 PHE 73 H 0.17 0.70 0.21 -0.55 8.34 8.86 1jxfA13 PHE 73 HA -0.14 0.14 0.64 -0.75 4.62 4.50 1jxfA13 PHE 73 HB2 -0.05 0.21 -0.00 -0.04 3.15 3.28 1jxfA13 PHE 73 HB3 -0.02 -0.00 0.13 -0.04 3.06 3.13 1jxfA13 PHE 73 HD2 -0.06 -0.08 -0.52 -0.04 7.28 6.59 1jxfA13 PHE 73 HE2 0.16 0.00 -0.19 -0.04 7.38 7.31 1jxfA13 PHE 73 HZ 0.23 0.03 -0.17 -0.04 7.32 7.38 1jxfA13 THR 74 H 0.05 0.21 -0.53 -0.55 8.28 7.47 1jxfA13 THR 74 HA 0.05 0.00 0.50 -0.75 4.39 4.19 1jxfA13 THR 74 HB 0.03 -0.01 0.09 -0.04 4.32 4.38 1jxfA13 THR 74 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 1jxfA13 GLU 75 H 0.04 0.05 0.01 -0.55 8.60 8.16 1jxfA13 GLU 75 HA 0.03 0.13 0.38 -0.75 4.29 4.07 1jxfA13 GLU 75 HB2 0.07 -0.06 0.11 -0.04 2.09 2.17 1jxfA13 GLU 75 HB3 0.10 -0.03 -0.10 -0.04 1.99 1.92 1jxfA13 GLU 75 HG2 0.01 0.06 -0.02 -0.04 2.34 2.35 1jxfA13 GLU 75 HG3 0.02 0.05 0.04 -0.04 2.34 2.40 1jxfA13 PRO 76 HA 0.02 0.03 0.42 -0.51 4.44 4.40 1jxfA13 PRO 76 HB2 -0.01 0.07 0.00 -0.04 2.28 2.31 1jxfA13 PRO 76 HB3 0.01 -0.11 -0.05 -0.04 2.02 1.83 1jxfA13 PRO 76 HG2 -0.00 0.01 0.12 -0.04 2.03 2.12 1jxfA13 PRO 76 HG3 0.01 0.03 0.09 -0.04 2.03 2.13 1jxfA13 PRO 76 HD2 0.01 0.02 0.19 -0.04 3.68 3.86 1jxfA13 PRO 76 HD3 0.02 0.21 0.24 -0.04 3.65 4.09 1jxfA13 GLY 77 H -0.04 0.16 0.18 -0.55 8.43 8.19 1jxfA13 GLY 77 HA2 -0.13 0.14 0.40 -0.51 4.01 3.91 1jxfA13 GLY 77 HA3 -0.30 -0.06 0.24 -0.51 4.01 3.39 1jxfA13 THR 78 H -0.41 0.14 -0.10 -0.55 8.28 7.36 1jxfA13 THR 78 HA -0.13 0.33 0.89 -0.75 4.39 4.73 1jxfA13 THR 78 HB -0.13 -0.05 0.10 -0.04 4.32 4.20 1jxfA13 THR 78 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.11 1jxfA13 TYR 79 H -0.03 0.18 -0.01 -0.55 8.29 7.89 1jxfA13 TYR 79 HA -0.18 0.07 0.73 -0.75 4.56 4.43 1jxfA13 TYR 79 HB2 -0.74 -0.01 -0.00 -0.04 3.06 2.27 1jxfA13 TYR 79 HB3 -1.99 0.05 -0.18 -0.04 2.98 0.83 1jxfA13 TYR 79 HD2 -0.54 0.02 -0.18 -0.04 7.15 6.41 1jxfA13 TYR 79 HE2 -0.24 0.10 -0.24 -0.04 6.85 6.43 1jxfA13 THR 80 H 0.22 0.19 0.09 -0.55 8.28 8.23 1jxfA13 THR 80 HA 0.21 0.19 0.98 -0.75 4.39 5.02 1jxfA13 THR 80 HB 0.06 0.04 0.22 -0.04 4.32 4.60 1jxfA13 THR 80 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.22 1jxfA13 TYR 81 H -0.17 0.26 0.02 -0.55 8.29 7.85 1jxfA13 TYR 81 HA -0.88 0.21 0.80 -0.75 4.56 3.94 1jxfA13 TYR 81 HB2 -1.13 0.01 -0.16 -0.04 3.06 1.74 1jxfA13 TYR 81 HB3 -2.31 -0.02 -0.27 -0.04 2.98 0.34 1jxfA13 TYR 81 HD2 -0.26 0.03 -0.25 -0.04 7.15 6.62 1jxfA13 TYR 81 HE2 0.10 0.04 -0.26 -0.04 6.85 6.69 1jxfA13 TYR 82 H -0.65 0.23 0.15 -0.55 8.29 7.47 1jxfA13 TYR 82 HA -0.15 0.15 0.80 -0.75 4.56 4.60 1jxfA13 TYR 82 HB2 0.08 0.14 0.22 -0.04 3.06 3.46 1jxfA13 TYR 82 HB3 -0.07 0.04 0.05 -0.04 2.98 2.96 1jxfA13 TYR 82 HD2 -0.02 -0.04 -0.31 -0.04 7.15 6.74 1jxfA13 TYR 82 HE2 0.00 -0.06 -0.02 -0.04 6.85 6.73 1jxfA13 CYS 83 H 0.48 0.52 0.19 -0.55 8.50 9.14 1jxfA13 CYS 83 HA 0.31 0.24 0.72 -0.75 4.58 5.09 1jxfA13 CYS 83 HB2 0.39 -0.17 0.17 -0.04 2.97 3.32 1jxfA13 CYS 83 HB3 0.39 0.02 0.14 -0.04 2.97 3.47 1jxfA13 GLU 84 H 0.11 0.10 0.07 -0.55 8.60 8.33 1jxfA13 GLU 84 HA 0.03 0.06 0.22 -0.75 4.29 3.86 1jxfA13 GLU 84 HB2 0.02 -0.09 0.11 -0.04 2.09 2.09 1jxfA13 GLU 84 HB3 -0.02 0.06 -0.06 -0.04 1.99 1.92 1jxfA13 GLU 84 HG2 0.05 0.03 0.01 -0.04 2.34 2.39 1jxfA13 GLU 84 HG3 0.08 -0.05 -0.04 -0.04 2.34 2.29 1jxfA13 PRO 85 HA -0.17 0.12 0.52 -0.51 4.44 4.40 1jxfA13 PRO 85 HB2 -0.56 0.05 -0.05 -0.04 2.28 1.68 1jxfA13 PRO 85 HB3 -0.22 0.02 0.06 -0.04 2.02 1.84 1jxfA13 PRO 85 HG2 -1.09 0.12 0.02 -0.04 2.03 1.05 1jxfA13 PRO 85 HG3 -0.27 0.08 0.03 -0.04 2.03 1.83 1jxfA13 PRO 85 HD2 -0.22 -0.07 -0.17 -0.04 3.68 3.17 1jxfA13 PRO 85 HD3 -0.12 0.04 0.09 -0.04 3.65 3.62 1jxfA13 HIS 86 H -0.37 0.04 -0.46 -0.55 8.41 7.07 1jxfA13 HIS 86 HA -0.01 0.15 0.92 -0.75 4.63 4.93 1jxfA13 HIS 86 HB2 0.05 0.02 0.29 -0.04 3.26 3.58 1jxfA13 HIS 86 HB3 0.00 -0.03 0.11 -0.04 3.20 3.24 1jxfA13 HIS 86 HD2 -0.04 0.04 -0.15 -0.04 6.97 6.78 1jxfA13 HIS 86 HE1 -0.58 0.26 0.07 -0.04 7.75 7.45 1jxfA13 ARG 87 H -0.07 0.16 -0.22 -0.55 8.46 7.77 1jxfA13 ARG 87 HA -0.11 0.13 0.82 -0.75 4.34 4.42 1jxfA13 ARG 87 HB2 -0.42 0.13 -0.07 -0.04 1.90 1.50 1jxfA13 ARG 87 HB3 -0.27 -0.05 0.06 -0.04 1.80 1.50 1jxfA13 ARG 87 HG2 -1.17 -0.02 -0.04 -0.04 1.67 0.40 1jxfA13 ARG 87 HG3 -1.61 -0.01 -0.08 -0.04 1.67 -0.06 1jxfA13 ARG 87 HD2 -0.33 -0.01 -0.09 -0.04 3.22 2.74 1jxfA13 ARG 87 HD3 -0.25 -0.02 -0.18 -0.04 3.22 2.73 1jxfA13 GLY 88 H -0.08 0.14 0.00 -0.55 8.43 7.94 1jxfA13 GLY 88 HA2 -0.03 0.22 0.74 -0.51 4.01 4.43 1jxfA13 GLY 88 HA3 -0.05 0.04 0.34 -0.51 4.01 3.83 1jxfA13 ALA 89 H 0.03 0.09 -0.49 -0.55 8.40 7.48 1jxfA13 ALA 89 HA 0.02 0.26 0.92 -0.75 4.34 4.78 1jxfA13 ALA 89 HB3 0.06 -0.01 0.00 -0.04 1.41 1.41 1jxfA13 GLY 90 H 0.06 0.06 -0.09 -0.55 8.43 7.92 1jxfA13 GLY 90 HA2 0.04 0.06 0.26 -0.51 4.01 3.85 1jxfA13 GLY 90 HA3 0.03 0.18 0.65 -0.51 4.01 4.36 1jxfA13 MET 91 H 0.07 0.05 0.01 -0.55 8.47 8.06 1jxfA13 MET 91 HA 0.12 0.11 0.70 -0.75 4.52 4.69 1jxfA13 MET 91 HB2 -0.02 0.05 0.13 -0.04 2.15 2.27 1jxfA13 MET 91 HB3 0.06 -0.00 0.24 -0.04 2.03 2.28 1jxfA13 MET 91 HG2 -0.06 -0.02 -0.12 -0.04 2.63 2.38 1jxfA13 MET 91 HG3 -0.21 0.17 -0.19 -0.04 2.56 2.28 1jxfA13 MET 91 HE3 -1.42 -0.01 -0.39 -0.04 2.10 0.24 1jxfA13 VAL 92 H 0.22 0.36 0.37 -0.55 8.24 8.63 1jxfA13 VAL 92 HA 0.06 0.11 0.87 -0.75 4.13 4.42 1jxfA13 VAL 92 HB 0.01 0.00 -0.03 -0.04 2.12 2.07 1jxfA13 VAL 92 HG13 -0.00 0.03 0.03 -0.04 0.97 0.99 1jxfA13 VAL 92 HG23 0.12 0.04 -0.43 -0.04 0.95 0.63 1jxfA13 GLY 93 H -1.08 0.58 0.37 -0.55 8.43 7.75 1jxfA13 GLY 93 HA2 -0.30 0.24 1.05 -0.51 4.01 4.49 1jxfA13 GLY 93 HA3 -1.50 -0.03 0.36 -0.51 4.01 2.33 1jxfA13 LYS 94 H 0.08 0.66 0.36 -0.55 8.42 8.97 1jxfA13 LYS 94 HA 0.10 0.09 0.92 -0.75 4.32 4.68 1jxfA13 LYS 94 HB2 0.01 0.00 -0.18 -0.04 1.87 1.66 1jxfA13 LYS 94 HB3 0.07 -0.04 0.09 -0.04 1.79 1.86 1jxfA13 LYS 94 HG2 0.07 0.03 0.03 -0.04 1.46 1.55 1jxfA13 LYS 94 HG3 0.03 -0.01 -0.00 -0.04 1.46 1.43 1jxfA13 LYS 94 HD2 0.05 -0.05 -0.10 -0.04 1.69 1.55 1jxfA13 LYS 94 HD3 0.04 0.05 -0.11 -0.04 1.68 1.61 1jxfA13 LYS 94 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1jxfA13 LYS 94 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 1jxfA13 VAL 95 H 0.26 0.58 0.28 -0.55 8.24 8.82 1jxfA13 VAL 95 HA 0.27 0.16 1.00 -0.75 4.13 4.81 1jxfA13 VAL 95 HB 0.18 -0.03 0.19 -0.04 2.12 2.42 1jxfA13 VAL 95 HG13 -0.44 -0.03 -0.13 -0.04 0.97 0.34 1jxfA13 VAL 95 HG23 0.77 0.02 -0.19 -0.04 0.95 1.51 1jxfA13 VAL 96 H 0.13 0.35 0.20 -0.55 8.24 8.37 1jxfA13 VAL 96 HA 0.00 0.24 0.96 -0.75 4.13 4.58 1jxfA13 VAL 96 HB 0.07 0.07 0.09 -0.04 2.12 2.31 1jxfA13 VAL 96 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.83 1jxfA13 VAL 96 HG23 0.03 0.04 -0.11 -0.04 0.95 0.87 1jxfA13 VAL 97 H -0.02 0.36 0.20 -0.55 8.24 8.23 1jxfA13 VAL 97 HA 0.09 0.21 0.78 -0.75 4.13 4.46 1jxfA13 VAL 97 HB 0.02 -0.22 0.10 -0.04 2.12 1.98 1jxfA13 VAL 97 HG13 0.09 0.03 -0.17 -0.04 0.97 0.89 1jxfA13 VAL 97 HG23 -0.14 -0.03 -0.12 -0.04 0.95 0.62 1jxfA13 ASP 98 H 0.06 0.44 0.02 -0.55 8.40 8.37 1jxfA13 ASP 98 HA 0.02 0.27 0.81 -0.75 4.63 4.97 1jxfA13 ASP 98 HB2 0.03 0.16 -0.02 -0.04 2.71 2.84 1jxfA13 ASP 98 HB3 0.02 -0.07 0.07 -0.04 2.70 2.69