============================================================================= 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 4.828 -1.133 3.008 -99.200 -91.000 TRP 31 1.040 0.397 1.736 -2.708 -99.200 -91.000 TRP6 31 1.020 -1.831 2.477 -2.690 -99.200 -91.000 HIS 39 0.900 8.534 -6.085 -1.531 -99.200 -91.000 PHE 43 1.000 -4.627 -0.839 0.606 -99.200 -91.000 HIS 58 0.900 -4.187 -2.634 -5.467 -99.200 -91.000 PHE 63 1.000 5.371 -11.578 -8.167 -99.200 -91.000 PHE 69 1.000 -1.401 -3.902 -7.252 -99.200 -91.000 PHE 73 1.000 -6.321 5.969 -0.182 -99.200 -91.000 TYR 79 0.840 -9.253 2.426 3.686 -99.200 -91.000 TYR 81 0.840 0.320 1.340 2.837 -99.200 -91.000 TYR 82 0.840 -0.418 -5.948 7.040 -99.200 -91.000 HIS 86 0.900 9.504 -8.166 2.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA26 ALA 1 H -0.01 0.00 0.21 -0.55 8.40 8.06 1jxfA26 ALA 1 HA -0.02 -0.09 0.21 -0.75 4.34 3.68 1jxfA26 ALA 1 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.43 1jxfA26 ASN 2 H -0.05 0.07 0.14 -0.55 8.53 8.13 1jxfA26 ASN 2 HA -0.12 0.03 0.51 -0.75 4.76 4.43 1jxfA26 ASN 2 HB2 -0.15 0.17 0.32 -0.04 2.88 3.17 1jxfA26 ASN 2 HB3 -0.09 -0.08 0.22 -0.04 2.79 2.80 1jxfA26 ASN 2 HD21 -0.05 -0.05 0.11 -0.04 7.03 7.00 1jxfA26 ASN 2 HD22 -0.05 0.02 0.04 -0.04 7.74 7.71 1jxfA26 ALA 3 H -0.27 0.20 0.25 -0.55 8.40 8.04 1jxfA26 ALA 3 HA -0.14 0.23 0.95 -0.75 4.34 4.62 1jxfA26 ALA 3 HB3 -0.22 0.03 -0.05 -0.04 1.41 1.13 1jxfA26 THR 4 H -0.19 0.24 0.23 -0.55 8.28 8.01 1jxfA26 THR 4 HA -0.35 0.34 1.01 -0.75 4.39 4.64 1jxfA26 THR 4 HB -0.12 -0.03 0.05 -0.04 4.32 4.17 1jxfA26 THR 4 HG23 -0.10 0.01 -0.13 -0.04 1.22 0.96 1jxfA26 VAL 5 H -0.40 0.50 0.36 -0.55 8.24 8.14 1jxfA26 VAL 5 HA -0.12 0.26 0.98 -0.75 4.13 4.50 1jxfA26 VAL 5 HB -1.08 -0.09 -0.04 -0.04 2.12 0.87 1jxfA26 VAL 5 HG13 0.33 0.03 -0.21 -0.04 0.97 1.08 1jxfA26 VAL 5 HG23 -0.56 0.01 -0.37 -0.04 0.95 -0.02 1jxfA26 LYS 6 H 0.03 0.66 0.32 -0.55 8.42 8.89 1jxfA26 LYS 6 HA 0.05 0.06 1.11 -0.75 4.32 4.79 1jxfA26 LYS 6 HB2 -0.02 0.16 0.15 -0.04 1.87 2.13 1jxfA26 LYS 6 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.72 1jxfA26 LYS 6 HG2 -0.03 0.01 -0.61 -0.04 1.46 0.79 1jxfA26 LYS 6 HG3 -0.02 0.06 -0.09 -0.04 1.46 1.37 1jxfA26 LYS 6 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 1jxfA26 LYS 6 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.54 1jxfA26 LYS 6 HE2 -0.04 -0.00 -0.17 -0.04 2.99 2.73 1jxfA26 LYS 6 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.81 1jxfA26 MET 7 H 0.05 0.81 0.24 -0.55 8.47 9.02 1jxfA26 MET 7 HA -0.23 0.05 0.43 -0.75 4.52 4.02 1jxfA26 MET 7 HB2 0.05 -0.01 0.07 -0.04 2.15 2.23 1jxfA26 MET 7 HB3 -0.12 -0.11 0.24 -0.04 2.03 1.99 1jxfA26 MET 7 HG2 -0.47 0.00 -0.01 -0.04 2.63 2.11 1jxfA26 MET 7 HG3 -0.34 0.03 -0.06 -0.04 2.56 2.15 1jxfA26 MET 7 HE3 0.13 0.05 -0.15 -0.04 2.10 2.09 1jxfA26 GLY 8 H -0.14 0.86 0.38 -0.55 8.43 8.98 1jxfA26 GLY 8 HA2 -0.16 -0.14 0.54 -0.51 4.01 3.73 1jxfA26 GLY 8 HA3 -0.17 0.12 0.92 -0.51 4.01 4.36 1jxfA26 SER 9 H -0.06 0.11 0.18 -0.55 8.46 8.15 1jxfA26 SER 9 HA -0.03 0.31 0.99 -0.75 4.49 5.01 1jxfA26 SER 9 HB2 -0.02 0.11 0.09 -0.04 3.95 4.09 1jxfA26 SER 9 HB3 -0.03 0.19 0.16 -0.04 3.93 4.21 1jxfA26 ASP 10 H -0.02 0.21 0.06 -0.55 8.40 8.11 1jxfA26 ASP 10 HA -0.01 0.19 0.60 -0.75 4.63 4.65 1jxfA26 ASP 10 HB2 -0.01 0.00 0.10 -0.04 2.71 2.75 1jxfA26 ASP 10 HB3 -0.01 0.02 0.18 -0.04 2.70 2.85 1jxfA26 SER 11 H -0.01 0.03 -0.84 -0.55 8.46 7.08 1jxfA26 SER 11 HA -0.01 0.26 0.86 -0.75 4.49 4.85 1jxfA26 SER 11 HB2 -0.01 -0.07 -0.15 -0.04 3.95 3.68 1jxfA26 SER 11 HB3 -0.01 -0.06 0.01 -0.04 3.93 3.83 1jxfA26 GLY 12 H -0.01 -0.03 0.05 -0.55 8.43 7.90 1jxfA26 GLY 12 HA2 -0.01 0.08 0.28 -0.51 4.01 3.85 1jxfA26 GLY 12 HA3 -0.00 0.14 0.47 -0.51 4.01 4.11 1jxfA26 ALA 13 H -0.02 0.04 0.08 -0.55 8.40 7.95 1jxfA26 ALA 13 HA -0.02 0.25 0.89 -0.75 4.34 4.71 1jxfA26 ALA 13 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 1jxfA26 LEU 14 H -0.04 0.23 0.03 -0.55 8.37 8.05 1jxfA26 LEU 14 HA -0.12 0.03 0.63 -0.75 4.35 4.14 1jxfA26 LEU 14 HB2 -0.06 -0.02 0.11 -0.04 1.64 1.62 1jxfA26 LEU 14 HB3 -0.12 0.02 0.20 -0.04 1.64 1.70 1jxfA26 LEU 14 HG 0.02 0.13 0.05 -0.04 1.64 1.79 1jxfA26 LEU 14 HD13 -0.52 0.01 0.02 -0.04 0.93 0.40 1jxfA26 LEU 14 HD23 -0.27 -0.02 -0.22 -0.04 0.89 0.34 1jxfA26 VAL 15 H -0.11 0.24 0.34 -0.55 8.24 8.16 1jxfA26 VAL 15 HA 0.01 0.15 0.67 -0.75 4.13 4.20 1jxfA26 VAL 15 HB 0.04 -0.02 0.04 -0.04 2.12 2.14 1jxfA26 VAL 15 HG13 0.01 0.00 -0.25 -0.04 0.97 0.69 1jxfA26 VAL 15 HG23 -0.01 0.06 -0.18 -0.04 0.95 0.77 1jxfA26 PHE 16 H 0.19 0.18 0.14 -0.55 8.34 8.30 1jxfA26 PHE 16 HA 0.08 0.20 0.92 -0.75 4.62 5.06 1jxfA26 PHE 16 HB2 0.00 -0.18 0.21 -0.04 3.15 3.13 1jxfA26 PHE 16 HB3 0.00 0.19 0.02 -0.04 3.06 3.23 1jxfA26 PHE 16 HD2 0.17 -0.07 -0.40 -0.04 7.28 6.95 1jxfA26 PHE 16 HE2 0.35 -0.06 -0.18 -0.04 7.38 7.45 1jxfA26 PHE 16 HZ 0.21 0.05 -0.41 -0.04 7.32 7.13 1jxfA26 GLU 17 H 0.11 0.44 0.15 -0.55 8.60 8.75 1jxfA26 GLU 17 HA 0.12 -0.09 0.78 -0.75 4.29 4.34 1jxfA26 GLU 17 HB2 0.04 0.01 -0.11 -0.04 2.09 1.99 1jxfA26 GLU 17 HB3 0.03 0.05 -0.02 -0.04 1.99 2.01 1jxfA26 GLU 17 HG2 0.06 -0.13 0.25 -0.04 2.34 2.48 1jxfA26 GLU 17 HG3 0.04 0.01 -0.07 -0.04 2.34 2.29 1jxfA26 PRO 18 HA 0.06 0.01 0.50 -0.51 4.44 4.50 1jxfA26 PRO 18 HB2 0.05 0.14 -0.06 -0.04 2.28 2.37 1jxfA26 PRO 18 HB3 0.02 0.03 0.15 -0.04 2.02 2.18 1jxfA26 PRO 18 HG2 -0.01 -0.04 0.08 -0.04 2.03 2.03 1jxfA26 PRO 18 HG3 -0.02 0.02 0.18 -0.04 2.03 2.17 1jxfA26 PRO 18 HD2 -0.03 0.03 0.46 -0.04 3.68 4.10 1jxfA26 PRO 18 HD3 -0.03 0.11 0.44 -0.04 3.65 4.13 1jxfA26 SER 19 H 0.08 0.13 0.28 -0.55 8.46 8.41 1jxfA26 SER 19 HA 0.12 0.14 0.44 -0.75 4.49 4.43 1jxfA26 SER 19 HB2 0.07 0.18 0.33 -0.04 3.95 4.48 1jxfA26 SER 19 HB3 0.05 -0.10 0.24 -0.04 3.93 4.08 1jxfA26 THR 20 H 0.07 0.03 -0.37 -0.55 8.28 7.47 1jxfA26 THR 20 HA 0.11 0.40 0.87 -0.75 4.39 5.02 1jxfA26 THR 20 HB 0.04 -0.06 0.05 -0.04 4.32 4.31 1jxfA26 THR 20 HG23 0.05 0.02 0.00 -0.04 1.22 1.25 1jxfA26 VAL 21 H 0.15 0.33 0.18 -0.55 8.24 8.35 1jxfA26 VAL 21 HA 0.04 0.18 0.99 -0.75 4.13 4.60 1jxfA26 VAL 21 HB -0.02 -0.02 0.07 -0.04 2.12 2.11 1jxfA26 VAL 21 HG13 0.05 0.01 -0.28 -0.04 0.97 0.71 1jxfA26 VAL 21 HG23 0.14 -0.01 -0.15 -0.04 0.95 0.88 1jxfA26 THR 22 H 0.04 0.22 0.18 -0.55 8.28 8.17 1jxfA26 THR 22 HA 0.11 0.40 1.00 -0.75 4.39 5.14 1jxfA26 THR 22 HB 0.04 -0.04 0.07 -0.04 4.32 4.34 1jxfA26 THR 22 HG23 0.05 -0.00 -0.11 -0.04 1.22 1.12 1jxfA26 ILE 23 H 0.14 0.51 0.34 -0.55 8.25 8.69 1jxfA26 ILE 23 HA 0.03 0.19 0.80 -0.75 4.18 4.45 1jxfA26 ILE 23 HB -0.01 0.00 0.22 -0.04 1.89 2.06 1jxfA26 ILE 23 HG12 0.06 -0.08 -0.13 -0.04 1.49 1.29 1jxfA26 ILE 23 HG13 0.34 0.03 0.01 -0.04 1.21 1.55 1jxfA26 ILE 23 HG23 -0.07 -0.03 -0.42 -0.04 0.93 0.38 1jxfA26 ILE 23 HD13 0.07 -0.04 -0.09 -0.04 0.88 0.77 1jxfA26 LYS 24 H 0.04 0.20 0.17 -0.55 8.42 8.27 1jxfA26 LYS 24 HA 0.06 0.10 0.61 -0.75 4.32 4.33 1jxfA26 LYS 24 HB2 0.03 -0.02 0.04 -0.04 1.87 1.87 1jxfA26 LYS 24 HB3 0.04 -0.01 0.12 -0.04 1.79 1.90 1jxfA26 LYS 24 HG2 0.03 -0.02 -0.01 -0.04 1.46 1.41 1jxfA26 LYS 24 HG3 0.01 0.06 0.05 -0.04 1.46 1.55 1jxfA26 LYS 24 HD2 0.02 0.01 0.03 -0.04 1.69 1.72 1jxfA26 LYS 24 HD3 0.03 -0.01 0.05 -0.04 1.68 1.70 1jxfA26 LYS 24 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1jxfA26 LYS 24 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1jxfA26 ALA 25 H 0.06 0.18 0.14 -0.55 8.40 8.23 1jxfA26 ALA 25 HA 0.12 0.39 0.89 -0.75 4.34 4.99 1jxfA26 ALA 25 HB3 0.06 0.01 0.15 -0.04 1.41 1.59 1jxfA26 GLY 26 H 0.12 0.38 -0.04 -0.55 8.43 8.34 1jxfA26 GLY 26 HA2 0.06 -0.06 0.20 -0.51 4.01 3.70 1jxfA26 GLY 26 HA3 0.04 0.14 0.64 -0.51 4.01 4.33 1jxfA26 GLU 27 H 0.06 0.09 -0.18 -0.55 8.60 8.02 1jxfA26 GLU 27 HA -0.01 0.14 0.45 -0.75 4.29 4.12 1jxfA26 GLU 27 HB2 0.00 -0.07 -0.02 -0.04 2.09 1.97 1jxfA26 GLU 27 HB3 -0.06 0.07 -0.09 -0.04 1.99 1.87 1jxfA26 GLU 27 HG2 -0.06 0.01 -0.14 -0.04 2.34 2.11 1jxfA26 GLU 27 HG3 -0.04 -0.05 0.12 -0.04 2.34 2.33 1jxfA26 GLU 28 H -0.07 0.17 0.19 -0.55 8.60 8.33 1jxfA26 GLU 28 HA -0.12 0.24 1.08 -0.75 4.29 4.74 1jxfA26 GLU 28 HB2 -0.01 0.01 -0.08 -0.04 2.09 1.96 1jxfA26 GLU 28 HB3 -0.04 -0.02 0.05 -0.04 1.99 1.94 1jxfA26 GLU 28 HG2 0.02 0.01 -0.18 -0.04 2.34 2.14 1jxfA26 GLU 28 HG3 0.01 0.06 0.03 -0.04 2.34 2.39 1jxfA26 VAL 29 H -0.26 0.50 0.30 -0.55 8.24 8.22 1jxfA26 VAL 29 HA -0.38 0.16 1.10 -0.75 4.13 4.25 1jxfA26 VAL 29 HB -0.66 0.02 0.05 -0.04 2.12 1.49 1jxfA26 VAL 29 HG13 -1.28 0.05 -0.20 -0.04 0.97 -0.50 1jxfA26 VAL 29 HG23 -1.31 -0.03 -0.14 -0.04 0.95 -0.56 1jxfA26 LYS 30 H -0.34 0.58 0.40 -0.55 8.42 8.50 1jxfA26 LYS 30 HA 0.25 0.44 1.16 -0.75 4.32 5.42 1jxfA26 LYS 30 HB2 -0.02 -0.07 -0.01 -0.04 1.87 1.74 1jxfA26 LYS 30 HB3 -0.08 -0.04 0.12 -0.04 1.79 1.76 1jxfA26 LYS 30 HG2 0.08 0.16 0.16 -0.04 1.46 1.82 1jxfA26 LYS 30 HG3 0.10 0.09 0.06 -0.04 1.46 1.67 1jxfA26 LYS 30 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1jxfA26 LYS 30 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.56 1jxfA26 LYS 30 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.82 1jxfA26 LYS 30 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1jxfA26 TRP 31 H 0.40 0.37 0.34 -0.55 7.97 8.54 1jxfA26 TRP 31 HA 0.02 0.27 1.08 -0.75 4.62 5.24 1jxfA26 TRP 31 HB2 0.11 -0.16 0.04 -0.04 3.23 3.18 1jxfA26 TRP 31 HB3 0.08 -0.00 0.00 -0.04 3.23 3.27 1jxfA26 TRP 31 HD1 0.13 -0.02 -0.22 -0.04 7.22 7.08 1jxfA26 TRP 31 HE1 -0.40 0.02 -0.20 -0.04 10.20 9.57 1jxfA26 TRP 31 HE3 0.10 0.08 -0.50 -0.04 7.59 7.23 1jxfA26 TRP 31 HZ2 -0.32 0.00 -0.18 -0.04 7.44 6.90 1jxfA26 TRP 31 HZ3 0.08 0.02 -0.18 -0.04 7.13 7.01 1jxfA26 TRP 31 HH2 0.47 -0.00 -0.15 -0.04 7.19 7.46 1jxfA26 VAL 32 H 0.21 0.22 0.33 -0.55 8.24 8.44 1jxfA26 VAL 32 HA 0.04 0.18 1.03 -0.75 4.13 4.63 1jxfA26 VAL 32 HB 0.01 -0.06 0.18 -0.04 2.12 2.21 1jxfA26 VAL 32 HG13 -0.01 0.05 -0.09 -0.04 0.97 0.88 1jxfA26 VAL 32 HG23 -0.01 0.01 -0.33 -0.04 0.95 0.58 1jxfA26 ASN 33 H -0.01 0.48 0.34 -0.55 8.53 8.78 1jxfA26 ASN 33 HA 0.02 0.03 0.55 -0.75 4.76 4.61 1jxfA26 ASN 33 HB2 -0.07 0.09 0.33 -0.04 2.88 3.19 1jxfA26 ASN 33 HB3 -0.02 -0.02 0.18 -0.04 2.79 2.89 1jxfA26 ASN 33 HD21 0.04 0.15 -0.04 -0.04 7.03 7.14 1jxfA26 ASN 33 HD22 0.11 0.11 -0.02 -0.04 7.74 7.90 1jxfA26 ASN 34 H 0.01 0.17 0.14 -0.55 8.53 8.29 1jxfA26 ASN 34 HA -0.01 0.16 0.74 -0.75 4.76 4.90 1jxfA26 ASN 34 HB2 -0.09 -0.00 -0.48 -0.04 2.88 2.27 1jxfA26 ASN 34 HB3 -0.11 0.25 0.14 -0.04 2.79 3.03 1jxfA26 ASN 34 HD21 -0.03 0.08 -0.40 -0.04 7.03 6.64 1jxfA26 ASN 34 HD22 -0.03 -0.07 -0.61 -0.04 7.74 6.99 1jxfA26 LYS 35 H -0.00 0.13 0.09 -0.55 8.42 8.08 1jxfA26 LYS 35 HA 0.08 0.16 0.80 -0.75 4.32 4.62 1jxfA26 LYS 35 HB2 0.02 0.03 0.04 -0.04 1.87 1.92 1jxfA26 LYS 35 HB3 0.04 -0.07 0.12 -0.04 1.79 1.85 1jxfA26 LYS 35 HG2 0.03 0.01 -0.27 -0.04 1.46 1.19 1jxfA26 LYS 35 HG3 0.02 0.04 -0.06 -0.04 1.46 1.42 1jxfA26 LYS 35 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1jxfA26 LYS 35 HD3 0.03 -0.06 0.05 -0.04 1.68 1.66 1jxfA26 LYS 35 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1jxfA26 LYS 35 HE3 0.04 0.02 -0.13 -0.04 2.99 2.88 1jxfA26 LEU 36 H 0.08 0.09 0.14 -0.55 8.37 8.14 1jxfA26 LEU 36 HA 0.08 0.04 0.34 -0.75 4.35 4.05 1jxfA26 LEU 36 HB2 0.30 0.25 0.33 -0.04 1.64 2.48 1jxfA26 LEU 36 HB3 0.13 0.02 0.18 -0.04 1.64 1.92 1jxfA26 LEU 36 HG 0.05 -0.07 -0.18 -0.04 1.64 1.40 1jxfA26 LEU 36 HD13 0.01 -0.04 -0.25 -0.04 0.93 0.62 1jxfA26 LEU 36 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 1jxfA26 SER 37 H 0.09 -0.08 -0.02 -0.55 8.46 7.90 1jxfA26 SER 37 HA 0.09 0.11 0.01 -0.75 4.49 3.95 1jxfA26 SER 37 HB2 0.05 -0.05 0.08 -0.04 3.95 3.99 1jxfA26 SER 37 HB3 -0.17 0.03 -0.00 -0.04 3.93 3.75 1jxfA26 PRO 38 HA 0.11 0.03 0.36 -0.51 4.44 4.44 1jxfA26 PRO 38 HB2 0.25 0.00 -0.06 -0.04 2.28 2.43 1jxfA26 PRO 38 HB3 -0.12 0.01 0.05 -0.04 2.02 1.92 1jxfA26 PRO 38 HG2 -0.04 0.01 0.05 -0.04 2.03 2.00 1jxfA26 PRO 38 HG3 -0.11 0.03 0.06 -0.04 2.03 1.97 1jxfA26 PRO 38 HD2 -0.12 0.10 0.23 -0.04 3.68 3.85 1jxfA26 PRO 38 HD3 -0.15 0.11 0.27 -0.04 3.65 3.84 1jxfA26 HIS 39 H 0.43 0.23 0.13 -0.55 8.41 8.65 1jxfA26 HIS 39 HA 0.19 0.09 0.81 -0.75 4.63 4.97 1jxfA26 HIS 39 HB2 0.15 -0.03 -0.06 -0.04 3.26 3.28 1jxfA26 HIS 39 HB3 0.12 -0.02 -0.03 -0.04 3.20 3.23 1jxfA26 HIS 39 HD2 0.09 -0.14 -0.80 -0.04 6.97 6.06 1jxfA26 HIS 39 HE1 -0.10 -0.11 -0.01 -0.04 7.75 7.48 1jxfA26 ASN 40 H 0.28 0.18 0.21 -0.55 8.53 8.65 1jxfA26 ASN 40 HA 0.24 0.25 0.91 -0.75 4.76 5.40 1jxfA26 ASN 40 HB2 0.13 0.16 -0.07 -0.04 2.88 3.05 1jxfA26 ASN 40 HB3 0.16 0.01 -0.19 -0.04 2.79 2.73 1jxfA26 ASN 40 HD21 0.11 0.09 -0.15 -0.04 7.03 7.04 1jxfA26 ASN 40 HD22 0.12 -0.04 -0.07 -0.04 7.74 7.71 1jxfA26 ILE 41 H 0.08 0.27 0.09 -0.55 8.25 8.15 1jxfA26 ILE 41 HA 0.23 0.23 0.92 -0.75 4.18 4.80 1jxfA26 ILE 41 HB -0.24 -0.04 0.12 -0.04 1.89 1.69 1jxfA26 ILE 41 HG12 0.28 0.03 -0.20 -0.04 1.49 1.55 1jxfA26 ILE 41 HG13 0.24 0.04 -0.54 -0.04 1.21 0.91 1jxfA26 ILE 41 HG23 -0.40 0.00 -0.24 -0.04 0.93 0.26 1jxfA26 ILE 41 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 1jxfA26 VAL 42 H 0.11 0.44 0.11 -0.55 8.24 8.36 1jxfA26 VAL 42 HA 0.13 0.11 0.78 -0.75 4.13 4.40 1jxfA26 VAL 42 HB 0.03 -0.01 -0.15 -0.04 2.12 1.95 1jxfA26 VAL 42 HG13 0.07 0.01 -0.17 -0.04 0.97 0.83 1jxfA26 VAL 42 HG23 0.18 0.03 -0.08 -0.04 0.95 1.05 1jxfA26 PHE 43 H 0.32 0.13 0.09 -0.55 8.34 8.33 1jxfA26 PHE 43 HA -0.11 0.19 0.66 -0.75 4.62 4.61 1jxfA26 PHE 43 HB2 -0.07 0.12 -0.02 -0.04 3.15 3.13 1jxfA26 PHE 43 HB3 0.06 -0.09 -0.22 -0.04 3.06 2.77 1jxfA26 PHE 43 HD2 -0.10 -0.22 -0.13 -0.04 7.28 6.79 1jxfA26 PHE 43 HE2 -0.27 -0.07 -0.09 -0.04 7.38 6.90 1jxfA26 PHE 43 HZ -0.98 -0.10 -0.14 -0.04 7.32 6.05 1jxfA26 ALA 44 H -0.34 0.57 0.23 -0.55 8.40 8.31 1jxfA26 ALA 44 HA 0.02 0.02 0.55 -0.75 4.34 4.17 1jxfA26 ALA 44 HB3 -0.05 0.00 0.05 -0.04 1.41 1.37 1jxfA26 ALA 45 H 0.04 0.19 0.12 -0.55 8.40 8.21 1jxfA26 ALA 45 HA -0.00 -0.06 0.26 -0.75 4.34 3.79 1jxfA26 ALA 45 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 1jxfA26 ASP 46 H -0.05 0.09 0.25 -0.55 8.40 8.14 1jxfA26 ASP 46 HA -0.02 0.18 1.04 -0.75 4.63 5.08 1jxfA26 ASP 46 HB2 -0.02 -0.04 0.31 -0.04 2.71 2.92 1jxfA26 ASP 46 HB3 -0.02 -0.04 0.25 -0.04 2.70 2.85 1jxfA26 GLY 47 H -0.05 0.25 -0.08 -0.55 8.43 8.00 1jxfA26 GLY 47 HA2 -0.06 0.01 0.38 -0.51 4.01 3.83 1jxfA26 GLY 47 HA3 -0.08 0.19 0.92 -0.51 4.01 4.53 1jxfA26 VAL 48 H -0.18 0.08 -0.22 -0.55 8.24 7.38 1jxfA26 VAL 48 HA -0.17 0.21 0.68 -0.75 4.13 4.10 1jxfA26 VAL 48 HB -0.63 0.12 -0.12 -0.04 2.12 1.45 1jxfA26 VAL 48 HG13 -0.24 -0.06 -0.15 -0.04 0.97 0.49 1jxfA26 VAL 48 HG23 -0.42 -0.02 -0.14 -0.04 0.95 0.33 1jxfA26 ASP 49 H -0.08 0.09 0.08 -0.55 8.40 7.95 1jxfA26 ASP 49 HA -0.03 0.21 0.45 -0.75 4.63 4.51 1jxfA26 ASP 49 HB2 -0.01 0.04 0.11 -0.04 2.71 2.80 1jxfA26 ASP 49 HB3 -0.01 -0.24 0.02 -0.04 2.70 2.43 1jxfA26 ALA 50 H -0.01 0.16 0.16 -0.55 8.40 8.16 1jxfA26 ALA 50 HA 0.00 0.21 0.56 -0.75 4.34 4.35 1jxfA26 ALA 50 HB3 -0.00 0.05 0.13 -0.04 1.41 1.54 1jxfA26 ASP 51 H -0.01 0.15 0.12 -0.55 8.40 8.12 1jxfA26 ASP 51 HA -0.02 0.13 0.33 -0.75 4.63 4.32 1jxfA26 ASP 51 HB2 -0.01 -0.06 0.13 -0.04 2.71 2.74 1jxfA26 ASP 51 HB3 -0.01 0.07 -0.07 -0.04 2.70 2.64 1jxfA26 THR 52 H 0.01 -0.05 -0.62 -0.55 8.28 7.07 1jxfA26 THR 52 HA 0.02 0.10 0.37 -0.75 4.39 4.12 1jxfA26 THR 52 HB 0.03 -0.09 -0.06 -0.04 4.32 4.16 1jxfA26 THR 52 HG23 0.20 0.03 -0.16 -0.04 1.22 1.25 1jxfA26 ALA 53 H 0.07 0.43 -0.19 -0.55 8.40 8.16 1jxfA26 ALA 53 HA 0.28 0.01 0.28 -0.75 4.34 4.16 1jxfA26 ALA 53 HB3 0.12 0.02 0.00 -0.04 1.41 1.51 1jxfA26 ALA 54 H -0.01 0.35 -0.67 -0.55 8.40 7.52 1jxfA26 ALA 54 HA -0.05 0.04 0.40 -0.75 4.34 3.97 1jxfA26 ALA 54 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 1jxfA26 LYS 55 H -0.09 0.48 0.03 -0.55 8.42 8.29 1jxfA26 LYS 55 HA -0.19 0.07 0.49 -0.75 4.32 3.94 1jxfA26 LYS 55 HB2 -0.09 0.06 0.20 -0.04 1.87 2.00 1jxfA26 LYS 55 HB3 -0.14 -0.01 0.05 -0.04 1.79 1.65 1jxfA26 LYS 55 HG2 -0.14 0.01 0.11 -0.04 1.46 1.40 1jxfA26 LYS 55 HG3 -0.09 -0.02 0.07 -0.04 1.46 1.38 1jxfA26 LYS 55 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.59 1jxfA26 LYS 55 HD3 -0.07 -0.01 0.02 -0.04 1.68 1.58 1jxfA26 LYS 55 HE2 -0.05 -0.00 0.02 -0.04 2.99 2.92 1jxfA26 LYS 55 HE3 -0.04 0.01 0.02 -0.04 2.99 2.93 1jxfA26 LEU 56 H -0.25 0.36 -0.26 -0.55 8.37 7.68 1jxfA26 LEU 56 HA -0.66 0.00 0.48 -0.75 4.35 3.43 1jxfA26 LEU 56 HB2 -0.34 0.04 0.03 -0.04 1.64 1.33 1jxfA26 LEU 56 HB3 -0.82 -0.06 -0.04 -0.04 1.64 0.68 1jxfA26 LEU 56 HG -0.35 -0.14 -0.05 -0.04 1.64 1.06 1jxfA26 LEU 56 HD13 -0.24 -0.03 0.01 -0.04 0.93 0.63 1jxfA26 LEU 56 HD23 -1.08 -0.04 -0.21 -0.04 0.89 -0.48 1jxfA26 SER 57 H -0.39 0.20 -0.88 -0.55 8.46 6.84 1jxfA26 SER 57 HA -0.26 -0.13 0.72 -0.75 4.49 4.08 1jxfA26 SER 57 HB2 -0.12 0.15 0.41 -0.04 3.95 4.35 1jxfA26 SER 57 HB3 -0.09 -0.13 0.05 -0.04 3.93 3.72 1jxfA26 HIS 58 H 0.00 0.30 0.28 -0.55 8.41 8.45 1jxfA26 HIS 58 HA -0.49 0.11 0.79 -0.75 4.63 4.28 1jxfA26 HIS 58 HB2 -0.42 0.15 0.27 -0.04 3.26 3.23 1jxfA26 HIS 58 HB3 -0.89 -0.20 0.19 -0.04 3.20 2.25 1jxfA26 HIS 58 HD2 -0.81 0.01 -0.18 -0.04 6.97 5.94 1jxfA26 HIS 58 HE1 -0.06 -0.02 0.11 -0.04 7.75 7.74 1jxfA26 LYS 59 H -0.16 0.32 0.10 -0.55 8.42 8.13 1jxfA26 LYS 59 HA 0.00 0.16 0.69 -0.75 4.32 4.41 1jxfA26 LYS 59 HB2 -0.05 0.08 0.06 -0.04 1.87 1.92 1jxfA26 LYS 59 HB3 -0.00 -0.03 0.15 -0.04 1.79 1.87 1jxfA26 LYS 59 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.33 1jxfA26 LYS 59 HG3 -0.02 0.01 -0.26 -0.04 1.46 1.14 1jxfA26 LYS 59 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1jxfA26 LYS 59 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1jxfA26 LYS 59 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 1jxfA26 LYS 59 HE3 -0.03 0.09 -0.05 -0.04 2.99 2.96 1jxfA26 GLY 60 H -0.13 0.09 -0.44 -0.55 8.43 7.41 1jxfA26 GLY 60 HA2 0.08 0.13 0.76 -0.51 4.01 4.47 1jxfA26 GLY 60 HA3 0.28 0.03 0.23 -0.51 4.01 4.05 1jxfA26 LEU 61 H -0.00 0.15 0.13 -0.55 8.37 8.11 1jxfA26 LEU 61 HA -0.08 0.12 0.57 -0.75 4.35 4.21 1jxfA26 LEU 61 HB2 -0.12 0.01 0.12 -0.04 1.64 1.61 1jxfA26 LEU 61 HB3 -0.94 -0.01 -0.07 -0.04 1.64 0.58 1jxfA26 LEU 61 HG 0.32 -0.04 -0.07 -0.04 1.64 1.82 1jxfA26 LEU 61 HD13 0.09 -0.01 -0.23 -0.04 0.93 0.75 1jxfA26 LEU 61 HD23 0.28 0.01 -0.03 -0.04 0.89 1.11 1jxfA26 ALA 62 H -0.30 0.33 0.18 -0.55 8.40 8.06 1jxfA26 ALA 62 HA -0.39 0.13 0.90 -0.75 4.34 4.23 1jxfA26 ALA 62 HB3 -0.27 0.03 0.02 -0.04 1.41 1.15 1jxfA26 PHE 63 H -0.22 0.21 -0.01 -0.55 8.34 7.76 1jxfA26 PHE 63 HA 0.03 0.24 0.93 -0.75 4.62 5.06 1jxfA26 PHE 63 HB2 0.01 0.03 0.13 -0.04 3.15 3.28 1jxfA26 PHE 63 HB3 0.02 0.02 0.15 -0.04 3.06 3.21 1jxfA26 PHE 63 HD2 0.03 0.13 -0.12 -0.04 7.28 7.27 1jxfA26 PHE 63 HE2 0.03 -0.05 -0.03 -0.04 7.38 7.29 1jxfA26 PHE 63 HZ 0.03 0.04 -0.06 -0.04 7.32 7.29 1jxfA26 ALA 64 H 0.03 0.25 -0.11 -0.55 8.40 8.02 1jxfA26 ALA 64 HA 0.05 0.20 0.77 -0.75 4.34 4.60 1jxfA26 ALA 64 HB3 -0.01 0.03 -0.12 -0.04 1.41 1.27 1jxfA26 ALA 65 H 0.02 0.20 0.01 -0.55 8.40 8.08 1jxfA26 ALA 65 HA 0.01 0.17 0.48 -0.75 4.34 4.24 1jxfA26 ALA 65 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1jxfA26 GLY 66 H -0.02 0.36 -0.22 -0.55 8.43 8.00 1jxfA26 GLY 66 HA2 -0.02 0.07 0.25 -0.51 4.01 3.80 1jxfA26 GLY 66 HA3 -0.02 0.09 0.46 -0.51 4.01 4.03 1jxfA26 GLU 67 H -0.06 0.17 0.21 -0.55 8.60 8.38 1jxfA26 GLU 67 HA -0.12 0.25 1.05 -0.75 4.29 4.71 1jxfA26 GLU 67 HB2 -0.13 0.02 0.14 -0.04 2.09 2.08 1jxfA26 GLU 67 HB3 -0.31 0.03 -0.05 -0.04 1.99 1.62 1jxfA26 GLU 67 HG2 -0.12 0.07 -0.14 -0.04 2.34 2.12 1jxfA26 GLU 67 HG3 -0.17 -0.11 -0.02 -0.04 2.34 2.01 1jxfA26 SER 68 H -0.14 0.27 0.16 -0.55 8.46 8.20 1jxfA26 SER 68 HA -0.03 0.16 0.92 -0.75 4.49 4.79 1jxfA26 SER 68 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 1jxfA26 SER 68 HB3 0.04 0.08 0.15 -0.04 3.93 4.16 1jxfA26 PHE 69 H 0.19 0.06 0.10 -0.55 8.34 8.15 1jxfA26 PHE 69 HA -0.12 0.20 0.81 -0.75 4.62 4.75 1jxfA26 PHE 69 HB2 -0.26 -0.06 0.04 -0.04 3.15 2.82 1jxfA26 PHE 69 HB3 -1.04 0.09 -0.04 -0.04 3.06 2.04 1jxfA26 PHE 69 HD2 -0.32 0.00 0.02 -0.04 7.28 6.94 1jxfA26 PHE 69 HE2 -0.08 0.08 -0.00 -0.04 7.38 7.34 1jxfA26 PHE 69 HZ -0.08 -0.10 -0.18 -0.04 7.32 6.92 1jxfA26 THR 70 H 0.52 0.25 0.20 -0.55 8.28 8.70 1jxfA26 THR 70 HA 0.44 0.46 0.97 -0.75 4.39 5.50 1jxfA26 THR 70 HB 0.14 -0.03 -0.06 -0.04 4.32 4.33 1jxfA26 THR 70 HG23 0.13 0.02 -0.24 -0.04 1.22 1.08 1jxfA26 SER 71 H 0.37 0.46 0.25 -0.55 8.46 8.99 1jxfA26 SER 71 HA -0.08 0.20 0.90 -0.75 4.49 4.76 1jxfA26 SER 71 HB2 -0.40 0.16 -0.05 -0.04 3.95 3.63 1jxfA26 SER 71 HB3 0.57 -0.05 -0.04 -0.04 3.93 4.36 1jxfA26 THR 72 H -0.04 0.20 0.08 -0.55 8.28 7.97 1jxfA26 THR 72 HA 0.08 0.11 0.61 -0.75 4.39 4.44 1jxfA26 THR 72 HB -0.01 -0.01 0.11 -0.04 4.32 4.36 1jxfA26 THR 72 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 1jxfA26 PHE 73 H 0.23 0.64 0.18 -0.55 8.34 8.84 1jxfA26 PHE 73 HA -0.09 0.19 0.69 -0.75 4.62 4.66 1jxfA26 PHE 73 HB2 0.01 0.20 0.07 -0.04 3.15 3.40 1jxfA26 PHE 73 HB3 0.04 -0.00 0.16 -0.04 3.06 3.22 1jxfA26 PHE 73 HD2 0.00 -0.05 -0.56 -0.04 7.28 6.64 1jxfA26 PHE 73 HE2 0.22 -0.01 -0.17 -0.04 7.38 7.38 1jxfA26 PHE 73 HZ 0.28 0.00 -0.13 -0.04 7.32 7.43 1jxfA26 THR 74 H 0.08 0.14 -0.53 -0.55 8.28 7.42 1jxfA26 THR 74 HA 0.08 0.03 0.25 -0.75 4.39 4.00 1jxfA26 THR 74 HB 0.04 -0.03 0.04 -0.04 4.32 4.33 1jxfA26 THR 74 HG23 0.03 0.01 -0.15 -0.04 1.22 1.07 1jxfA26 GLU 75 H 0.07 0.03 -0.08 -0.55 8.60 8.08 1jxfA26 GLU 75 HA 0.06 0.14 0.41 -0.75 4.29 4.15 1jxfA26 GLU 75 HB2 0.08 -0.07 0.06 -0.04 2.09 2.11 1jxfA26 GLU 75 HB3 0.13 -0.03 -0.09 -0.04 1.99 1.95 1jxfA26 GLU 75 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.23 1jxfA26 GLU 75 HG3 0.03 0.13 0.04 -0.04 2.34 2.51 1jxfA26 PRO 76 HA 0.08 0.02 0.42 -0.51 4.44 4.45 1jxfA26 PRO 76 HB2 0.02 0.07 -0.04 -0.04 2.28 2.29 1jxfA26 PRO 76 HB3 0.05 -0.06 -0.05 -0.04 2.02 1.92 1jxfA26 PRO 76 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 1jxfA26 PRO 76 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 1jxfA26 PRO 76 HD2 0.03 0.01 0.20 -0.04 3.68 3.87 1jxfA26 PRO 76 HD3 0.04 0.24 0.28 -0.04 3.65 4.18 1jxfA26 GLY 77 H 0.03 0.25 0.24 -0.55 8.43 8.40 1jxfA26 GLY 77 HA2 -0.07 0.09 0.28 -0.51 4.01 3.79 1jxfA26 GLY 77 HA3 -0.19 0.03 0.35 -0.51 4.01 3.69 1jxfA26 THR 78 H -0.22 0.17 0.02 -0.55 8.28 7.70 1jxfA26 THR 78 HA -0.03 0.28 0.99 -0.75 4.39 4.88 1jxfA26 THR 78 HB -0.08 0.06 0.23 -0.04 4.32 4.49 1jxfA26 THR 78 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.15 1jxfA26 TYR 79 H 0.14 0.31 -0.05 -0.55 8.29 8.13 1jxfA26 TYR 79 HA 0.02 0.09 0.79 -0.75 4.56 4.71 1jxfA26 TYR 79 HB2 -0.03 -0.04 0.05 -0.04 3.06 3.00 1jxfA26 TYR 79 HB3 0.23 0.05 -0.11 -0.04 2.98 3.11 1jxfA26 TYR 79 HD2 -0.08 0.02 -0.24 -0.04 7.15 6.82 1jxfA26 TYR 79 HE2 -0.12 0.09 -0.29 -0.04 6.85 6.49 1jxfA26 THR 80 H 0.01 0.23 0.06 -0.55 8.28 8.02 1jxfA26 THR 80 HA -0.04 0.15 0.77 -0.75 4.39 4.52 1jxfA26 THR 80 HB -0.03 0.08 0.25 -0.04 4.32 4.57 1jxfA26 THR 80 HG23 -0.04 0.02 0.03 -0.04 1.22 1.18 1jxfA26 TYR 81 H -0.24 0.30 0.19 -0.55 8.29 7.99 1jxfA26 TYR 81 HA -0.66 0.30 1.15 -0.75 4.56 4.59 1jxfA26 TYR 81 HB2 -0.73 0.00 -0.23 -0.04 3.06 2.07 1jxfA26 TYR 81 HB3 -1.19 -0.02 -0.25 -0.04 2.98 1.47 1jxfA26 TYR 81 HD2 -0.04 0.10 -0.14 -0.04 7.15 7.03 1jxfA26 TYR 81 HE2 0.44 -0.02 -0.24 -0.04 6.85 6.99 1jxfA26 TYR 82 H -0.67 0.45 0.30 -0.55 8.29 7.82 1jxfA26 TYR 82 HA -0.75 0.10 0.79 -0.75 4.56 3.95 1jxfA26 TYR 82 HB2 -0.04 0.01 0.19 -0.04 3.06 3.17 1jxfA26 TYR 82 HB3 -0.26 -0.02 0.00 -0.04 2.98 2.66 1jxfA26 TYR 82 HD2 -0.03 0.02 -0.35 -0.04 7.15 6.74 1jxfA26 TYR 82 HE2 0.00 -0.02 -0.08 -0.04 6.85 6.71 1jxfA26 CYS 83 H 0.50 0.20 0.08 -0.55 8.50 8.74 1jxfA26 CYS 83 HA 0.44 0.30 0.71 -0.75 4.58 5.27 1jxfA26 CYS 83 HB2 0.63 0.08 0.03 -0.04 2.97 3.67 1jxfA26 CYS 83 HB3 0.40 -0.26 -0.15 -0.04 2.97 2.92 1jxfA26 GLU 84 H 0.18 0.13 0.17 -0.55 8.60 8.54 1jxfA26 GLU 84 HA 0.12 0.17 0.56 -0.75 4.29 4.39 1jxfA26 GLU 84 HB2 0.10 -0.05 0.13 -0.04 2.09 2.23 1jxfA26 GLU 84 HB3 0.03 0.05 -0.03 -0.04 1.99 2.00 1jxfA26 GLU 84 HG2 0.10 0.03 0.01 -0.04 2.34 2.44 1jxfA26 GLU 84 HG3 0.14 -0.00 -0.06 -0.04 2.34 2.38 1jxfA26 PRO 85 HA -0.13 0.16 0.52 -0.51 4.44 4.48 1jxfA26 PRO 85 HB2 -0.59 0.09 -0.02 -0.04 2.28 1.72 1jxfA26 PRO 85 HB3 -0.21 0.03 0.08 -0.04 2.02 1.88 1jxfA26 PRO 85 HG2 -0.69 0.18 0.07 -0.04 2.03 1.55 1jxfA26 PRO 85 HG3 -0.21 0.07 0.04 -0.04 2.03 1.89 1jxfA26 PRO 85 HD2 -0.02 -0.07 0.20 -0.04 3.68 3.74 1jxfA26 PRO 85 HD3 -0.02 0.09 0.18 -0.04 3.65 3.87 1jxfA26 HIS 86 H -0.09 0.02 -0.39 -0.55 8.41 7.41 1jxfA26 HIS 86 HA 0.04 0.29 0.77 -0.75 4.63 4.98 1jxfA26 HIS 86 HB2 0.19 -0.04 0.08 -0.04 3.26 3.45 1jxfA26 HIS 86 HB3 0.11 -0.00 0.16 -0.04 3.20 3.43 1jxfA26 HIS 86 HD2 0.03 0.04 -0.09 -0.04 6.97 6.90 1jxfA26 HIS 86 HE1 -0.74 0.31 0.06 -0.04 7.75 7.33 1jxfA26 ARG 87 H 0.00 0.29 -0.81 -0.55 8.46 7.39 1jxfA26 ARG 87 HA -0.04 -0.01 0.47 -0.75 4.34 4.01 1jxfA26 ARG 87 HB2 -0.08 0.15 0.27 -0.04 1.90 2.20 1jxfA26 ARG 87 HB3 -0.16 -0.05 0.21 -0.04 1.80 1.76 1jxfA26 ARG 87 HG2 -1.01 -0.09 0.02 -0.04 1.67 0.56 1jxfA26 ARG 87 HG3 -0.80 -0.03 0.01 -0.04 1.67 0.81 1jxfA26 ARG 87 HD2 -0.30 0.00 0.07 -0.04 3.22 2.96 1jxfA26 ARG 87 HD3 -0.70 -0.04 -0.03 -0.04 3.22 2.41 1jxfA26 GLY 88 H 0.05 0.49 0.43 -0.55 8.43 8.85 1jxfA26 GLY 88 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.72 1jxfA26 GLY 88 HA3 -0.04 0.23 0.88 -0.51 4.01 4.56 1jxfA26 ALA 89 H 0.10 0.30 0.21 -0.55 8.40 8.46 1jxfA26 ALA 89 HA 0.05 0.26 0.88 -0.75 4.34 4.77 1jxfA26 ALA 89 HB3 0.13 0.01 0.14 -0.04 1.41 1.65 1jxfA26 GLY 90 H 0.04 0.12 -0.32 -0.55 8.43 7.72 1jxfA26 GLY 90 HA2 0.03 0.02 0.29 -0.51 4.01 3.85 1jxfA26 GLY 90 HA3 0.04 0.17 0.61 -0.51 4.01 4.32 1jxfA26 MET 91 H 0.12 0.01 -0.46 -0.55 8.47 7.60 1jxfA26 MET 91 HA 0.17 0.18 1.05 -0.75 4.52 5.16 1jxfA26 MET 91 HB2 0.30 -0.11 -0.03 -0.04 2.15 2.27 1jxfA26 MET 91 HB3 0.12 0.19 0.02 -0.04 2.03 2.31 1jxfA26 MET 91 HG2 0.25 -0.08 0.20 -0.04 2.63 2.96 1jxfA26 MET 91 HG3 0.59 -0.06 -0.05 -0.04 2.56 3.00 1jxfA26 MET 91 HE3 -0.06 -0.00 -0.19 -0.04 2.10 1.81 1jxfA26 VAL 92 H 0.07 0.32 0.29 -0.55 8.24 8.38 1jxfA26 VAL 92 HA -0.52 0.08 0.80 -0.75 4.13 3.73 1jxfA26 VAL 92 HB -0.11 0.01 -0.06 -0.04 2.12 1.92 1jxfA26 VAL 92 HG13 -0.18 0.04 0.01 -0.04 0.97 0.80 1jxfA26 VAL 92 HG23 -0.02 -0.04 -0.34 -0.04 0.95 0.51 1jxfA26 GLY 93 H -0.86 0.37 0.33 -0.55 8.43 7.72 1jxfA26 GLY 93 HA2 -0.50 0.23 1.03 -0.51 4.01 4.25 1jxfA26 GLY 93 HA3 -2.29 0.00 0.36 -0.51 4.01 1.57 1jxfA26 LYS 94 H -0.01 0.65 0.24 -0.55 8.42 8.75 1jxfA26 LYS 94 HA 0.01 0.06 0.91 -0.75 4.32 4.54 1jxfA26 LYS 94 HB2 -0.06 -0.03 -0.14 -0.04 1.87 1.60 1jxfA26 LYS 94 HB3 0.01 0.00 0.20 -0.04 1.79 1.96 1jxfA26 LYS 94 HG2 0.04 0.12 -0.13 -0.04 1.46 1.45 1jxfA26 LYS 94 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1jxfA26 LYS 94 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1jxfA26 LYS 94 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.60 1jxfA26 LYS 94 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1jxfA26 LYS 94 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1jxfA26 VAL 95 H 0.27 0.46 0.12 -0.55 8.24 8.55 1jxfA26 VAL 95 HA 0.27 0.05 0.66 -0.75 4.13 4.35 1jxfA26 VAL 95 HB 0.26 0.24 0.20 -0.04 2.12 2.78 1jxfA26 VAL 95 HG13 -0.14 -0.05 -0.17 -0.04 0.97 0.57 1jxfA26 VAL 95 HG23 0.37 -0.01 -0.07 -0.04 0.95 1.20 1jxfA26 VAL 96 H 0.21 0.28 0.22 -0.55 8.24 8.40 1jxfA26 VAL 96 HA 0.08 0.16 0.90 -0.75 4.13 4.52 1jxfA26 VAL 96 HB 0.10 0.22 0.18 -0.04 2.12 2.57 1jxfA26 VAL 96 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.85 1jxfA26 VAL 96 HG23 0.06 0.00 -0.18 -0.04 0.95 0.78 1jxfA26 VAL 97 H 0.07 0.48 0.29 -0.55 8.24 8.53 1jxfA26 VAL 97 HA 0.18 0.21 0.97 -0.75 4.13 4.73 1jxfA26 VAL 97 HB 0.10 -0.23 0.15 -0.04 2.12 2.09 1jxfA26 VAL 97 HG13 0.17 0.06 -0.16 -0.04 0.97 1.00 1jxfA26 VAL 97 HG23 -0.08 -0.04 -0.23 -0.04 0.95 0.56 1jxfA26 ASP 98 H 0.10 0.44 0.03 -0.55 8.40 8.43 1jxfA26 ASP 98 HA 0.05 0.20 0.54 -0.75 4.63 4.66 1jxfA26 ASP 98 HB2 0.05 0.14 0.04 -0.04 2.71 2.90 1jxfA26 ASP 98 HB3 0.05 -0.16 0.16 -0.04 2.70 2.71