============================================================================= 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 5.410 -1.177 2.481 -99.200 -91.000 TRP 31 1.040 0.471 1.615 -3.118 -99.200 -91.000 TRP6 31 1.020 -1.755 2.304 -2.828 -99.200 -91.000 HIS 39 0.900 8.740 -5.216 -1.138 -99.200 -91.000 PHE 43 1.000 -4.379 0.221 2.297 -99.200 -91.000 HIS 58 0.900 -4.342 -3.030 -5.189 -99.200 -91.000 PHE 63 1.000 8.566 -12.047 -8.676 -99.200 -91.000 PHE 69 1.000 -0.277 -4.085 -7.386 -99.200 -91.000 PHE 73 1.000 -5.904 6.004 -0.270 -99.200 -91.000 TYR 79 0.840 -9.142 2.338 4.187 -99.200 -91.000 TYR 81 0.840 0.958 0.882 2.218 -99.200 -91.000 TYR 82 0.840 -0.426 -5.904 6.786 -99.200 -91.000 HIS 86 0.900 8.684 -9.354 2.202 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA11 ALA 1 H 0.01 0.00 0.22 -0.55 8.40 8.08 1jxfA11 ALA 1 HA -0.01 -0.05 0.19 -0.75 4.34 3.72 1jxfA11 ALA 1 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1jxfA11 ASN 2 H -0.04 0.09 0.13 -0.55 8.53 8.17 1jxfA11 ASN 2 HA -0.09 0.21 0.65 -0.75 4.76 4.77 1jxfA11 ASN 2 HB2 -0.07 0.06 0.03 -0.04 2.88 2.85 1jxfA11 ASN 2 HB3 -0.05 -0.04 0.13 -0.04 2.79 2.79 1jxfA11 ASN 2 HD21 -0.03 -0.03 0.13 -0.04 7.03 7.05 1jxfA11 ASN 2 HD22 -0.03 0.02 0.08 -0.04 7.74 7.78 1jxfA11 ALA 3 H -0.19 0.35 0.42 -0.55 8.40 8.44 1jxfA11 ALA 3 HA -0.12 0.19 0.94 -0.75 4.34 4.60 1jxfA11 ALA 3 HB3 -0.14 0.02 -0.01 -0.04 1.41 1.23 1jxfA11 THR 4 H -0.18 0.27 0.21 -0.55 8.28 8.03 1jxfA11 THR 4 HA -0.41 0.34 0.86 -0.75 4.39 4.43 1jxfA11 THR 4 HB -0.13 -0.02 -0.02 -0.04 4.32 4.10 1jxfA11 THR 4 HG23 -0.14 0.01 -0.28 -0.04 1.22 0.77 1jxfA11 VAL 5 H -0.69 0.62 0.27 -0.55 8.24 7.89 1jxfA11 VAL 5 HA -0.17 0.21 0.93 -0.75 4.13 4.35 1jxfA11 VAL 5 HB -1.21 -0.05 -0.02 -0.04 2.12 0.80 1jxfA11 VAL 5 HG13 0.22 0.05 -0.33 -0.04 0.97 0.87 1jxfA11 VAL 5 HG23 -0.30 0.02 -0.30 -0.04 0.95 0.33 1jxfA11 LYS 6 H -0.02 0.47 0.22 -0.55 8.42 8.53 1jxfA11 LYS 6 HA 0.06 -0.09 0.89 -0.75 4.32 4.42 1jxfA11 LYS 6 HB2 -0.02 -0.09 -0.03 -0.04 1.87 1.69 1jxfA11 LYS 6 HB3 0.00 0.11 0.13 -0.04 1.79 1.99 1jxfA11 LYS 6 HG2 0.00 0.26 -0.38 -0.04 1.46 1.30 1jxfA11 LYS 6 HG3 0.01 0.08 -0.25 -0.04 1.46 1.26 1jxfA11 LYS 6 HD2 -0.01 0.07 -0.30 -0.04 1.69 1.41 1jxfA11 LYS 6 HD3 -0.01 -0.04 -0.15 -0.04 1.68 1.44 1jxfA11 LYS 6 HE2 -0.01 0.17 -0.22 -0.04 2.99 2.89 1jxfA11 LYS 6 HE3 -0.01 -0.08 -0.26 -0.04 2.99 2.60 1jxfA11 MET 7 H 0.14 0.33 0.23 -0.55 8.47 8.62 1jxfA11 MET 7 HA 0.23 0.01 0.24 -0.75 4.52 4.25 1jxfA11 MET 7 HB2 -0.02 -0.17 0.20 -0.04 2.15 2.13 1jxfA11 MET 7 HB3 -0.32 0.02 -0.04 -0.04 2.03 1.66 1jxfA11 MET 7 HG2 0.22 0.03 -0.13 -0.04 2.63 2.70 1jxfA11 MET 7 HG3 0.18 -0.00 0.06 -0.04 2.56 2.77 1jxfA11 MET 7 HE3 -0.21 0.03 -0.17 -0.04 2.10 1.72 1jxfA11 GLY 8 H -0.07 -0.07 -0.07 -0.55 8.43 7.68 1jxfA11 GLY 8 HA2 -0.22 0.01 0.72 -0.51 4.01 4.00 1jxfA11 GLY 8 HA3 -0.04 -0.00 0.39 -0.51 4.01 3.85 1jxfA11 SER 9 H -0.02 0.29 0.33 -0.55 8.46 8.52 1jxfA11 SER 9 HA -0.01 0.31 0.99 -0.75 4.49 5.03 1jxfA11 SER 9 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 1jxfA11 SER 9 HB3 -0.00 -0.06 -0.10 -0.04 3.93 3.72 1jxfA11 ASP 10 H -0.00 0.22 0.07 -0.55 8.40 8.14 1jxfA11 ASP 10 HA -0.01 0.08 0.45 -0.75 4.63 4.40 1jxfA11 ASP 10 HB2 -0.01 0.03 0.18 -0.04 2.71 2.88 1jxfA11 ASP 10 HB3 -0.01 0.03 0.10 -0.04 2.70 2.78 1jxfA11 SER 11 H -0.01 0.54 -0.02 -0.55 8.46 8.42 1jxfA11 SER 11 HA -0.01 0.17 0.63 -0.75 4.49 4.53 1jxfA11 SER 11 HB2 -0.00 0.11 -0.21 -0.04 3.95 3.81 1jxfA11 SER 11 HB3 -0.00 -0.18 -0.03 -0.04 3.93 3.68 1jxfA11 GLY 12 H -0.00 0.02 0.14 -0.55 8.43 8.04 1jxfA11 GLY 12 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 1jxfA11 GLY 12 HA3 -0.01 0.12 0.51 -0.51 4.01 4.12 1jxfA11 ALA 13 H -0.00 0.16 0.25 -0.55 8.40 8.27 1jxfA11 ALA 13 HA -0.00 0.20 0.74 -0.75 4.34 4.53 1jxfA11 ALA 13 HB3 -0.00 0.02 -0.10 -0.04 1.41 1.28 1jxfA11 LEU 14 H 0.02 0.20 0.10 -0.55 8.37 8.14 1jxfA11 LEU 14 HA 0.07 0.10 0.75 -0.75 4.35 4.52 1jxfA11 LEU 14 HB2 0.26 0.07 0.05 -0.04 1.64 1.98 1jxfA11 LEU 14 HB3 0.18 0.02 0.08 -0.04 1.64 1.88 1jxfA11 LEU 14 HG 0.03 -0.02 0.22 -0.04 1.64 1.84 1jxfA11 LEU 14 HD13 0.14 0.01 -0.02 -0.04 0.93 1.02 1jxfA11 LEU 14 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.85 1jxfA11 VAL 15 H -0.12 0.22 0.24 -0.55 8.24 8.02 1jxfA11 VAL 15 HA -0.05 0.15 0.81 -0.75 4.13 4.28 1jxfA11 VAL 15 HB 0.02 0.05 -0.05 -0.04 2.12 2.09 1jxfA11 VAL 15 HG13 0.01 -0.01 -0.29 -0.04 0.97 0.64 1jxfA11 VAL 15 HG23 -0.01 -0.03 -0.14 -0.04 0.95 0.73 1jxfA11 PHE 16 H 0.15 0.09 0.16 -0.55 8.34 8.18 1jxfA11 PHE 16 HA 0.07 0.60 0.83 -0.75 4.62 5.36 1jxfA11 PHE 16 HB2 -0.01 0.03 0.22 -0.04 3.15 3.35 1jxfA11 PHE 16 HB3 0.06 -0.01 -0.10 -0.04 3.06 2.97 1jxfA11 PHE 16 HD2 0.18 -0.04 -0.12 -0.04 7.28 7.25 1jxfA11 PHE 16 HE2 0.14 0.03 -0.29 -0.04 7.38 7.23 1jxfA11 PHE 16 HZ 0.02 -0.02 -0.24 -0.04 7.32 7.04 1jxfA11 GLU 17 H 0.15 0.67 0.17 -0.55 8.60 9.05 1jxfA11 GLU 17 HA 0.12 -0.15 0.71 -0.75 4.29 4.21 1jxfA11 GLU 17 HB2 0.06 0.00 -0.31 -0.04 2.09 1.80 1jxfA11 GLU 17 HB3 0.04 0.02 0.00 -0.04 1.99 2.01 1jxfA11 GLU 17 HG2 0.04 0.03 0.04 -0.04 2.34 2.41 1jxfA11 GLU 17 HG3 0.06 -0.13 0.19 -0.04 2.34 2.41 1jxfA11 PRO 18 HA 0.07 -0.01 0.49 -0.51 4.44 4.47 1jxfA11 PRO 18 HB2 0.05 0.26 0.04 -0.04 2.28 2.59 1jxfA11 PRO 18 HB3 0.03 -0.01 0.16 -0.04 2.02 2.16 1jxfA11 PRO 18 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1jxfA11 PRO 18 HG3 -0.01 -0.00 0.16 -0.04 2.03 2.14 1jxfA11 PRO 18 HD2 -0.03 0.08 0.37 -0.04 3.68 4.06 1jxfA11 PRO 18 HD3 -0.02 0.10 0.42 -0.04 3.65 4.11 1jxfA11 SER 19 H 0.09 0.11 0.26 -0.55 8.46 8.37 1jxfA11 SER 19 HA 0.15 0.13 0.36 -0.75 4.49 4.38 1jxfA11 SER 19 HB2 0.06 -0.02 0.17 -0.04 3.95 4.13 1jxfA11 SER 19 HB3 0.09 0.15 0.28 -0.04 3.93 4.41 1jxfA11 THR 20 H 0.08 0.06 -0.28 -0.55 8.28 7.59 1jxfA11 THR 20 HA 0.12 0.27 0.84 -0.75 4.39 4.86 1jxfA11 THR 20 HB 0.05 -0.03 -0.05 -0.04 4.32 4.26 1jxfA11 THR 20 HG23 0.06 0.01 -0.08 -0.04 1.22 1.16 1jxfA11 VAL 21 H 0.13 0.30 0.14 -0.55 8.24 8.26 1jxfA11 VAL 21 HA 0.06 0.14 0.81 -0.75 4.13 4.38 1jxfA11 VAL 21 HB 0.03 -0.03 0.06 -0.04 2.12 2.14 1jxfA11 VAL 21 HG13 0.07 0.09 -0.41 -0.04 0.97 0.67 1jxfA11 VAL 21 HG23 0.17 -0.03 -0.12 -0.04 0.95 0.93 1jxfA11 THR 22 H 0.05 0.22 0.11 -0.55 8.28 8.11 1jxfA11 THR 22 HA 0.09 0.39 0.97 -0.75 4.39 5.08 1jxfA11 THR 22 HB 0.04 -0.04 0.08 -0.04 4.32 4.36 1jxfA11 THR 22 HG23 0.04 0.02 -0.06 -0.04 1.22 1.18 1jxfA11 ILE 23 H 0.13 0.45 0.28 -0.55 8.25 8.56 1jxfA11 ILE 23 HA 0.04 0.13 0.95 -0.75 4.18 4.54 1jxfA11 ILE 23 HB 0.04 0.08 0.26 -0.04 1.89 2.22 1jxfA11 ILE 23 HG12 0.24 -0.06 -0.09 -0.04 1.49 1.53 1jxfA11 ILE 23 HG13 0.31 0.00 0.05 -0.04 1.21 1.54 1jxfA11 ILE 23 HG23 -0.01 0.01 -0.26 -0.04 0.93 0.63 1jxfA11 ILE 23 HD13 0.12 -0.01 -0.11 -0.04 0.88 0.84 1jxfA11 LYS 24 H 0.04 0.22 0.20 -0.55 8.42 8.33 1jxfA11 LYS 24 HA 0.04 0.05 0.57 -0.75 4.32 4.23 1jxfA11 LYS 24 HB2 0.03 0.01 0.06 -0.04 1.87 1.93 1jxfA11 LYS 24 HB3 0.03 0.03 0.15 -0.04 1.79 1.95 1jxfA11 LYS 24 HG2 0.02 0.05 0.05 -0.04 1.46 1.54 1jxfA11 LYS 24 HG3 0.02 -0.10 0.05 -0.04 1.46 1.39 1jxfA11 LYS 24 HD2 0.01 0.06 0.08 -0.04 1.69 1.79 1jxfA11 LYS 24 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1jxfA11 LYS 24 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 1jxfA11 LYS 24 HE3 0.01 0.02 0.03 -0.04 2.99 3.00 1jxfA11 ALA 25 H 0.04 0.24 0.18 -0.55 8.40 8.31 1jxfA11 ALA 25 HA 0.08 0.36 0.88 -0.75 4.34 4.90 1jxfA11 ALA 25 HB3 0.03 0.02 0.11 -0.04 1.41 1.54 1jxfA11 GLY 26 H 0.09 0.67 0.13 -0.55 8.43 8.77 1jxfA11 GLY 26 HA2 0.05 -0.09 0.28 -0.51 4.01 3.74 1jxfA11 GLY 26 HA3 0.03 0.17 0.81 -0.51 4.01 4.51 1jxfA11 GLU 27 H 0.06 0.13 -0.32 -0.55 8.60 7.91 1jxfA11 GLU 27 HA 0.01 0.09 0.41 -0.75 4.29 4.04 1jxfA11 GLU 27 HB2 0.02 -0.06 -0.04 -0.04 2.09 1.96 1jxfA11 GLU 27 HB3 -0.02 0.21 -0.04 -0.04 1.99 2.10 1jxfA11 GLU 27 HG2 -0.03 -0.13 -0.40 -0.04 2.34 1.75 1jxfA11 GLU 27 HG3 -0.03 -0.12 0.03 -0.04 2.34 2.18 1jxfA11 GLU 28 H -0.07 0.13 0.15 -0.55 8.60 8.26 1jxfA11 GLU 28 HA -0.13 0.15 1.07 -0.75 4.29 4.62 1jxfA11 GLU 28 HB2 -0.02 0.01 0.01 -0.04 2.09 2.05 1jxfA11 GLU 28 HB3 -0.01 0.01 -0.11 -0.04 1.99 1.84 1jxfA11 GLU 28 HG2 -0.08 0.00 -0.23 -0.04 2.34 1.99 1jxfA11 GLU 28 HG3 -0.02 0.02 -0.12 -0.04 2.34 2.18 1jxfA11 VAL 29 H -0.23 0.36 0.28 -0.55 8.24 8.10 1jxfA11 VAL 29 HA -0.39 0.22 1.01 -0.75 4.13 4.22 1jxfA11 VAL 29 HB -1.17 0.00 0.04 -0.04 2.12 0.95 1jxfA11 VAL 29 HG13 -1.14 0.02 -0.26 -0.04 0.97 -0.45 1jxfA11 VAL 29 HG23 -0.99 -0.02 -0.20 -0.04 0.95 -0.30 1jxfA11 LYS 30 H -0.28 0.55 0.39 -0.55 8.42 8.53 1jxfA11 LYS 30 HA 0.17 0.26 1.06 -0.75 4.32 5.06 1jxfA11 LYS 30 HB2 -0.05 -0.07 0.07 -0.04 1.87 1.79 1jxfA11 LYS 30 HB3 -0.08 -0.02 0.07 -0.04 1.79 1.72 1jxfA11 LYS 30 HG2 0.02 0.12 0.10 -0.04 1.46 1.66 1jxfA11 LYS 30 HG3 0.11 0.12 0.14 -0.04 1.46 1.79 1jxfA11 LYS 30 HD2 0.04 -0.04 -0.05 -0.04 1.69 1.60 1jxfA11 LYS 30 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1jxfA11 LYS 30 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1jxfA11 LYS 30 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1jxfA11 TRP 31 H 0.25 0.33 0.38 -0.55 7.97 8.39 1jxfA11 TRP 31 HA -0.07 0.33 1.01 -0.75 4.62 5.12 1jxfA11 TRP 31 HB2 -0.12 -0.13 0.11 -0.04 3.23 3.06 1jxfA11 TRP 31 HB3 -0.16 -0.05 0.12 -0.04 3.23 3.10 1jxfA11 TRP 31 HD1 -0.03 -0.05 -0.06 -0.04 7.22 7.04 1jxfA11 TRP 31 HE1 -0.80 -0.01 -0.20 -0.04 10.20 9.15 1jxfA11 TRP 31 HE3 -0.04 0.16 -0.43 -0.04 7.59 7.24 1jxfA11 TRP 31 HZ2 -0.34 -0.01 -0.21 -0.04 7.44 6.84 1jxfA11 TRP 31 HZ3 0.03 -0.07 -0.03 -0.04 7.13 7.02 1jxfA11 TRP 31 HH2 0.51 -0.03 -0.16 -0.04 7.19 7.46 1jxfA11 VAL 32 H 0.14 0.35 0.30 -0.55 8.24 8.47 1jxfA11 VAL 32 HA -0.03 0.13 0.76 -0.75 4.13 4.24 1jxfA11 VAL 32 HB -0.01 -0.05 -0.10 -0.04 2.12 1.92 1jxfA11 VAL 32 HG13 -0.02 0.00 -0.20 -0.04 0.97 0.71 1jxfA11 VAL 32 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.67 1jxfA11 ASN 33 H -0.06 0.14 0.06 -0.55 8.53 8.12 1jxfA11 ASN 33 HA -0.05 0.08 0.58 -0.75 4.76 4.62 1jxfA11 ASN 33 HB2 -0.08 0.18 0.19 -0.04 2.88 3.12 1jxfA11 ASN 33 HB3 -0.03 -0.10 -0.03 -0.04 2.79 2.59 1jxfA11 ASN 33 HD21 0.01 0.16 -0.18 -0.04 7.03 6.99 1jxfA11 ASN 33 HD22 0.05 -0.01 -0.29 -0.04 7.74 7.44 1jxfA11 ASN 34 H 0.04 0.22 0.17 -0.55 8.53 8.42 1jxfA11 ASN 34 HA 0.01 0.21 0.77 -0.75 4.76 4.99 1jxfA11 ASN 34 HB2 0.01 0.02 -0.24 -0.04 2.88 2.62 1jxfA11 ASN 34 HB3 0.05 0.13 0.01 -0.04 2.79 2.95 1jxfA11 ASN 34 HD21 -0.00 0.12 -0.16 -0.04 7.03 6.95 1jxfA11 ASN 34 HD22 -0.00 -0.02 -0.49 -0.04 7.74 7.18 1jxfA11 LYS 35 H 0.01 0.10 0.05 -0.55 8.42 8.03 1jxfA11 LYS 35 HA -0.03 0.12 0.42 -0.75 4.32 4.08 1jxfA11 LYS 35 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.84 1jxfA11 LYS 35 HB3 -0.03 -0.06 0.11 -0.04 1.79 1.76 1jxfA11 LYS 35 HG2 -0.02 -0.04 -0.08 -0.04 1.46 1.28 1jxfA11 LYS 35 HG3 -0.02 0.07 -0.01 -0.04 1.46 1.46 1jxfA11 LYS 35 HD2 -0.06 -0.02 0.04 -0.04 1.69 1.60 1jxfA11 LYS 35 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 1jxfA11 LYS 35 HE2 -0.03 0.06 0.04 -0.04 2.99 3.02 1jxfA11 LYS 35 HE3 -0.04 -0.04 0.05 -0.04 2.99 2.92 1jxfA11 LEU 36 H -0.08 0.08 0.08 -0.55 8.37 7.91 1jxfA11 LEU 36 HA -0.13 0.04 0.33 -0.75 4.35 3.83 1jxfA11 LEU 36 HB2 0.12 0.24 0.01 -0.04 1.64 1.96 1jxfA11 LEU 36 HB3 -0.08 0.04 0.08 -0.04 1.64 1.63 1jxfA11 LEU 36 HG 0.02 -0.18 -0.38 -0.04 1.64 1.06 1jxfA11 LEU 36 HD13 -0.05 0.04 -0.03 -0.04 0.93 0.84 1jxfA11 LEU 36 HD23 -0.00 -0.02 -0.55 -0.04 0.89 0.28 1jxfA11 SER 37 H -0.19 -0.00 0.08 -0.55 8.46 7.81 1jxfA11 SER 37 HA -0.24 0.19 0.47 -0.75 4.49 4.15 1jxfA11 SER 37 HB2 -0.05 0.28 0.21 -0.04 3.95 4.35 1jxfA11 SER 37 HB3 -0.25 -0.06 0.08 -0.04 3.93 3.66 1jxfA11 PRO 38 HA 0.17 0.15 0.42 -0.51 4.44 4.67 1jxfA11 PRO 38 HB2 0.13 -0.01 -0.01 -0.04 2.28 2.35 1jxfA11 PRO 38 HB3 0.37 -0.01 0.09 -0.04 2.02 2.43 1jxfA11 PRO 38 HG2 0.11 0.01 0.04 -0.04 2.03 2.15 1jxfA11 PRO 38 HG3 0.18 0.04 0.06 -0.04 2.03 2.27 1jxfA11 PRO 38 HD2 0.23 0.09 0.21 -0.04 3.68 4.17 1jxfA11 PRO 38 HD3 0.15 0.11 0.28 -0.04 3.65 4.15 1jxfA11 HIS 39 H 0.20 0.06 0.09 -0.55 8.41 8.22 1jxfA11 HIS 39 HA 0.02 0.14 0.84 -0.75 4.63 4.88 1jxfA11 HIS 39 HB2 0.05 -0.03 -0.02 -0.04 3.26 3.22 1jxfA11 HIS 39 HB3 0.05 -0.04 0.01 -0.04 3.20 3.18 1jxfA11 HIS 39 HD2 -0.03 0.02 -0.14 -0.04 6.97 6.77 1jxfA11 HIS 39 HE1 0.18 -0.12 0.02 -0.04 7.75 7.78 1jxfA11 ASN 40 H 0.13 0.08 0.06 -0.55 8.53 8.26 1jxfA11 ASN 40 HA 0.19 0.18 0.64 -0.75 4.76 5.01 1jxfA11 ASN 40 HB2 0.07 0.00 0.05 -0.04 2.88 2.96 1jxfA11 ASN 40 HB3 0.08 -0.17 0.06 -0.04 2.79 2.72 1jxfA11 ASN 40 HD21 0.04 -0.12 0.03 -0.04 7.03 6.94 1jxfA11 ASN 40 HD22 -0.01 0.15 0.12 -0.04 7.74 7.96 1jxfA11 ILE 41 H 0.04 0.19 -0.02 -0.55 8.25 7.91 1jxfA11 ILE 41 HA 0.02 0.22 0.67 -0.75 4.18 4.34 1jxfA11 ILE 41 HB -0.22 -0.06 0.00 -0.04 1.89 1.57 1jxfA11 ILE 41 HG12 0.29 0.07 -0.19 -0.04 1.49 1.62 1jxfA11 ILE 41 HG13 0.14 -0.02 -0.99 -0.04 1.21 0.30 1jxfA11 ILE 41 HG23 -0.82 -0.00 -0.20 -0.04 0.93 -0.13 1jxfA11 ILE 41 HD13 -0.27 0.00 -0.17 -0.04 0.88 0.40 1jxfA11 VAL 42 H -0.12 0.43 0.16 -0.55 8.24 8.17 1jxfA11 VAL 42 HA -0.14 -0.04 1.13 -0.75 4.13 4.33 1jxfA11 VAL 42 HB -0.02 0.18 0.04 -0.04 2.12 2.27 1jxfA11 VAL 42 HG13 0.10 0.00 0.07 -0.04 0.97 1.11 1jxfA11 VAL 42 HG23 0.00 0.04 -0.06 -0.04 0.95 0.89 1jxfA11 PHE 43 H -0.02 0.12 0.12 -0.55 8.34 8.01 1jxfA11 PHE 43 HA -0.19 0.19 0.34 -0.75 4.62 4.21 1jxfA11 PHE 43 HB2 -0.05 0.14 -0.00 -0.04 3.15 3.20 1jxfA11 PHE 43 HB3 0.07 -0.08 -0.20 -0.04 3.06 2.81 1jxfA11 PHE 43 HD2 -0.01 0.01 -0.83 -0.04 7.28 6.42 1jxfA11 PHE 43 HE2 0.26 0.17 -0.30 -0.04 7.38 7.47 1jxfA11 PHE 43 HZ 0.41 0.02 -0.23 -0.04 7.32 7.48 1jxfA11 ALA 44 H 0.03 0.68 0.30 -0.55 8.40 8.85 1jxfA11 ALA 44 HA 0.08 0.13 0.93 -0.75 4.34 4.72 1jxfA11 ALA 44 HB3 0.14 0.02 0.08 -0.04 1.41 1.62 1jxfA11 ALA 45 H 0.07 0.19 0.04 -0.55 8.40 8.15 1jxfA11 ALA 45 HA 0.01 -0.03 0.32 -0.75 4.34 3.87 1jxfA11 ALA 45 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 1jxfA11 ASP 46 H -0.06 0.13 0.25 -0.55 8.40 8.17 1jxfA11 ASP 46 HA -0.01 0.20 1.03 -0.75 4.63 5.10 1jxfA11 ASP 46 HB2 0.01 0.01 0.25 -0.04 2.71 2.94 1jxfA11 ASP 46 HB3 -0.01 -0.04 0.24 -0.04 2.70 2.85 1jxfA11 GLY 47 H -0.06 0.24 -0.06 -0.55 8.43 8.00 1jxfA11 GLY 47 HA2 -0.07 0.02 0.34 -0.51 4.01 3.79 1jxfA11 GLY 47 HA3 -0.10 0.20 0.87 -0.51 4.01 4.47 1jxfA11 VAL 48 H -0.16 -0.02 -0.10 -0.55 8.24 7.41 1jxfA11 VAL 48 HA -0.18 0.24 0.89 -0.75 4.13 4.32 1jxfA11 VAL 48 HB -0.71 0.27 0.04 -0.04 2.12 1.68 1jxfA11 VAL 48 HG13 -0.18 -0.05 -0.06 -0.04 0.97 0.64 1jxfA11 VAL 48 HG23 -0.43 -0.00 -0.03 -0.04 0.95 0.45 1jxfA11 ASP 49 H -0.04 0.10 0.10 -0.55 8.40 8.01 1jxfA11 ASP 49 HA -0.02 0.21 0.47 -0.75 4.63 4.54 1jxfA11 ASP 49 HB2 0.02 0.06 0.12 -0.04 2.71 2.86 1jxfA11 ASP 49 HB3 0.01 -0.29 0.04 -0.04 2.70 2.43 1jxfA11 ALA 50 H 0.01 0.15 0.19 -0.55 8.40 8.20 1jxfA11 ALA 50 HA 0.02 0.24 0.71 -0.75 4.34 4.56 1jxfA11 ALA 50 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 1jxfA11 ASP 51 H 0.01 0.15 0.15 -0.55 8.40 8.16 1jxfA11 ASP 51 HA -0.00 0.14 0.36 -0.75 4.63 4.38 1jxfA11 ASP 51 HB2 0.00 -0.05 0.14 -0.04 2.71 2.76 1jxfA11 ASP 51 HB3 -0.00 0.07 -0.03 -0.04 2.70 2.70 1jxfA11 THR 52 H 0.02 -0.07 -0.67 -0.55 8.28 7.01 1jxfA11 THR 52 HA 0.00 0.16 0.50 -0.75 4.39 4.30 1jxfA11 THR 52 HB 0.09 -0.08 -0.05 -0.04 4.32 4.24 1jxfA11 THR 52 HG23 0.11 0.03 -0.09 -0.04 1.22 1.24 1jxfA11 ALA 53 H 0.09 0.26 -0.30 -0.55 8.40 7.91 1jxfA11 ALA 53 HA -0.01 0.07 0.35 -0.75 4.34 4.00 1jxfA11 ALA 53 HB3 0.17 0.05 0.02 -0.04 1.41 1.60 1jxfA11 ALA 54 H 0.01 0.15 -0.75 -0.55 8.40 7.26 1jxfA11 ALA 54 HA -0.01 0.10 0.49 -0.75 4.34 4.17 1jxfA11 ALA 54 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1jxfA11 LYS 55 H -0.05 0.37 0.01 -0.55 8.42 8.20 1jxfA11 LYS 55 HA -0.12 0.09 0.47 -0.75 4.32 4.01 1jxfA11 LYS 55 HB2 -0.05 0.08 0.23 -0.04 1.87 2.09 1jxfA11 LYS 55 HB3 -0.06 -0.03 0.04 -0.04 1.79 1.70 1jxfA11 LYS 55 HG2 -0.07 0.02 0.11 -0.04 1.46 1.48 1jxfA11 LYS 55 HG3 -0.06 -0.03 0.07 -0.04 1.46 1.41 1jxfA11 LYS 55 HD2 -0.03 -0.01 0.06 -0.04 1.69 1.66 1jxfA11 LYS 55 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 1jxfA11 LYS 55 HE2 -0.03 0.00 0.03 -0.04 2.99 2.95 1jxfA11 LYS 55 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 1jxfA11 LEU 56 H -0.10 0.19 -0.46 -0.55 8.37 7.45 1jxfA11 LEU 56 HA -0.05 -0.03 0.53 -0.75 4.35 4.05 1jxfA11 LEU 56 HB2 -0.35 -0.06 0.03 -0.04 1.64 1.22 1jxfA11 LEU 56 HB3 -0.46 -0.06 -0.08 -0.04 1.64 1.00 1jxfA11 LEU 56 HG -0.41 0.10 -0.04 -0.04 1.64 1.25 1jxfA11 LEU 56 HD13 -0.94 -0.07 -0.16 -0.04 0.93 -0.28 1jxfA11 LEU 56 HD23 -0.07 -0.11 -0.04 -0.04 0.89 0.63 1jxfA11 SER 57 H -0.04 0.17 -0.56 -0.55 8.46 7.49 1jxfA11 SER 57 HA 0.02 -0.03 0.68 -0.75 4.49 4.41 1jxfA11 SER 57 HB2 -0.04 -0.14 0.27 -0.04 3.95 4.00 1jxfA11 SER 57 HB3 0.10 0.09 0.26 -0.04 3.93 4.34 1jxfA11 HIS 58 H -0.12 0.54 0.59 -0.55 8.41 8.88 1jxfA11 HIS 58 HA -0.26 0.19 1.00 -0.75 4.63 4.82 1jxfA11 HIS 58 HB2 -0.40 0.15 0.21 -0.04 3.26 3.18 1jxfA11 HIS 58 HB3 -0.71 -0.17 0.05 -0.04 3.20 2.32 1jxfA11 HIS 58 HD2 -0.53 0.05 -0.18 -0.04 6.97 6.26 1jxfA11 HIS 58 HE1 -0.10 -0.11 0.16 -0.04 7.75 7.65 1jxfA11 LYS 59 H -0.16 0.20 0.05 -0.55 8.42 7.95 1jxfA11 LYS 59 HA -0.05 0.19 0.92 -0.75 4.32 4.63 1jxfA11 LYS 59 HB2 -0.08 0.01 0.10 -0.04 1.87 1.86 1jxfA11 LYS 59 HB3 -0.05 -0.01 0.21 -0.04 1.79 1.90 1jxfA11 LYS 59 HG2 -0.03 0.09 -0.05 -0.04 1.46 1.43 1jxfA11 LYS 59 HG3 -0.05 0.03 -0.16 -0.04 1.46 1.23 1jxfA11 LYS 59 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1jxfA11 LYS 59 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 1jxfA11 LYS 59 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1jxfA11 LYS 59 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1jxfA11 GLY 60 H -0.12 0.10 -0.24 -0.55 8.43 7.63 1jxfA11 GLY 60 HA2 -0.05 0.22 0.85 -0.51 4.01 4.52 1jxfA11 GLY 60 HA3 -0.11 0.02 0.34 -0.51 4.01 3.75 1jxfA11 LEU 61 H 0.15 0.20 0.16 -0.55 8.37 8.34 1jxfA11 LEU 61 HA 0.13 0.17 0.66 -0.75 4.35 4.56 1jxfA11 LEU 61 HB2 -0.04 -0.01 -0.04 -0.04 1.64 1.51 1jxfA11 LEU 61 HB3 -0.00 -0.11 0.06 -0.04 1.64 1.54 1jxfA11 LEU 61 HG 0.01 0.22 -0.19 -0.04 1.64 1.63 1jxfA11 LEU 61 HD13 -0.05 -0.01 -0.21 -0.04 0.93 0.63 1jxfA11 LEU 61 HD23 -0.13 0.00 -0.05 -0.04 0.89 0.67 1jxfA11 ALA 62 H 0.26 0.11 0.02 -0.55 8.40 8.23 1jxfA11 ALA 62 HA 0.12 0.12 0.77 -0.75 4.34 4.60 1jxfA11 ALA 62 HB3 0.12 0.05 0.08 -0.04 1.41 1.61 1jxfA11 PHE 63 H 0.23 0.05 0.06 -0.55 8.34 8.13 1jxfA11 PHE 63 HA 0.01 0.24 0.92 -0.75 4.62 5.03 1jxfA11 PHE 63 HB2 0.02 -0.06 0.04 -0.04 3.15 3.11 1jxfA11 PHE 63 HB3 0.01 0.05 -0.06 -0.04 3.06 3.02 1jxfA11 PHE 63 HD2 0.01 -0.04 -0.37 -0.04 7.28 6.84 1jxfA11 PHE 63 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 1jxfA11 PHE 63 HZ 0.01 0.04 -0.04 -0.04 7.32 7.29 1jxfA11 ALA 64 H 0.16 0.02 0.13 -0.55 8.40 8.16 1jxfA11 ALA 64 HA 0.06 0.13 0.55 -0.75 4.34 4.32 1jxfA11 ALA 64 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 1jxfA11 ALA 65 H 0.01 0.20 0.16 -0.55 8.40 8.23 1jxfA11 ALA 65 HA -0.01 0.03 0.35 -0.75 4.34 3.96 1jxfA11 ALA 65 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1jxfA11 GLY 66 H -0.02 0.16 0.31 -0.55 8.43 8.33 1jxfA11 GLY 66 HA2 -0.01 0.03 0.30 -0.51 4.01 3.81 1jxfA11 GLY 66 HA3 -0.00 0.13 0.55 -0.51 4.01 4.17 1jxfA11 GLU 67 H -0.02 0.42 0.22 -0.55 8.60 8.67 1jxfA11 GLU 67 HA -0.02 0.10 0.61 -0.75 4.29 4.23 1jxfA11 GLU 67 HB2 -0.03 -0.01 0.25 -0.04 2.09 2.26 1jxfA11 GLU 67 HB3 -0.02 0.06 0.04 -0.04 1.99 2.03 1jxfA11 GLU 67 HG2 0.03 -0.02 0.02 -0.04 2.34 2.32 1jxfA11 GLU 67 HG3 0.06 -0.07 0.06 -0.04 2.34 2.36 1jxfA11 SER 68 H -0.04 0.22 0.29 -0.55 8.46 8.38 1jxfA11 SER 68 HA -0.33 0.12 0.83 -0.75 4.49 4.35 1jxfA11 SER 68 HB2 -0.00 -0.04 0.10 -0.04 3.95 3.96 1jxfA11 SER 68 HB3 0.02 0.07 0.15 -0.04 3.93 4.13 1jxfA11 PHE 69 H -0.01 0.11 0.13 -0.55 8.34 8.02 1jxfA11 PHE 69 HA -0.10 0.22 0.97 -0.75 4.62 4.95 1jxfA11 PHE 69 HB2 -0.66 -0.00 -0.04 -0.04 3.15 2.41 1jxfA11 PHE 69 HB3 -1.67 0.10 0.05 -0.04 3.06 1.50 1jxfA11 PHE 69 HD2 -0.34 0.15 -0.20 -0.04 7.28 6.85 1jxfA11 PHE 69 HE2 -0.07 -0.02 -0.11 -0.04 7.38 7.14 1jxfA11 PHE 69 HZ -0.03 0.19 0.06 -0.04 7.32 7.50 1jxfA11 THR 70 H 0.24 0.27 0.22 -0.55 8.28 8.46 1jxfA11 THR 70 HA 0.53 0.43 0.98 -0.75 4.39 5.57 1jxfA11 THR 70 HB 0.17 -0.02 -0.03 -0.04 4.32 4.40 1jxfA11 THR 70 HG23 0.10 -0.03 -0.11 -0.04 1.22 1.14 1jxfA11 SER 71 H 0.43 0.42 0.29 -0.55 8.46 9.06 1jxfA11 SER 71 HA 0.19 0.23 0.91 -0.75 4.49 5.06 1jxfA11 SER 71 HB2 0.27 0.34 0.00 -0.04 3.95 4.53 1jxfA11 SER 71 HB3 0.91 -0.05 -0.02 -0.04 3.93 4.72 1jxfA11 THR 72 H 0.09 0.22 0.07 -0.55 8.28 8.11 1jxfA11 THR 72 HA 0.10 0.09 0.61 -0.75 4.39 4.44 1jxfA11 THR 72 HB 0.03 -0.03 0.13 -0.04 4.32 4.41 1jxfA11 THR 72 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.16 1jxfA11 PHE 73 H 0.23 0.55 0.26 -0.55 8.34 8.83 1jxfA11 PHE 73 HA -0.08 0.14 0.61 -0.75 4.62 4.53 1jxfA11 PHE 73 HB2 0.01 0.16 -0.05 -0.04 3.15 3.23 1jxfA11 PHE 73 HB3 0.02 -0.02 0.10 -0.04 3.06 3.12 1jxfA11 PHE 73 HD2 -0.00 -0.07 -0.56 -0.04 7.28 6.61 1jxfA11 PHE 73 HE2 0.22 -0.01 -0.18 -0.04 7.38 7.37 1jxfA11 PHE 73 HZ 0.31 0.03 -0.17 -0.04 7.32 7.46 1jxfA11 THR 74 H 0.08 0.18 -0.57 -0.55 8.28 7.42 1jxfA11 THR 74 HA 0.07 -0.03 0.50 -0.75 4.39 4.18 1jxfA11 THR 74 HB 0.04 -0.08 0.08 -0.04 4.32 4.31 1jxfA11 THR 74 HG23 0.03 0.01 -0.08 -0.04 1.22 1.13 1jxfA11 GLU 75 H 0.05 0.04 -0.02 -0.55 8.60 8.12 1jxfA11 GLU 75 HA 0.04 0.11 0.31 -0.75 4.29 4.00 1jxfA11 GLU 75 HB2 0.11 -0.04 0.05 -0.04 2.09 2.17 1jxfA11 GLU 75 HB3 0.06 0.02 -0.13 -0.04 1.99 1.90 1jxfA11 GLU 75 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 1jxfA11 GLU 75 HG3 0.04 -0.09 0.00 -0.04 2.34 2.25 1jxfA11 PRO 76 HA 0.02 0.08 0.46 -0.51 4.44 4.48 1jxfA11 PRO 76 HB2 -0.01 0.03 0.14 -0.04 2.28 2.40 1jxfA11 PRO 76 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 1jxfA11 PRO 76 HG2 -0.00 -0.01 0.15 -0.04 2.03 2.12 1jxfA11 PRO 76 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 1jxfA11 PRO 76 HD2 0.01 0.00 0.15 -0.04 3.68 3.80 1jxfA11 PRO 76 HD3 0.02 0.17 0.19 -0.04 3.65 3.99 1jxfA11 GLY 77 H -0.05 0.20 0.19 -0.55 8.43 8.22 1jxfA11 GLY 77 HA2 -0.12 0.15 0.53 -0.51 4.01 4.05 1jxfA11 GLY 77 HA3 -0.25 -0.07 0.26 -0.51 4.01 3.45 1jxfA11 THR 78 H -0.46 0.18 0.05 -0.55 8.28 7.50 1jxfA11 THR 78 HA -0.20 0.32 0.97 -0.75 4.39 4.73 1jxfA11 THR 78 HB -0.13 -0.02 -0.10 -0.04 4.32 4.04 1jxfA11 THR 78 HG23 -0.15 -0.08 0.00 -0.04 1.22 0.95 1jxfA11 TYR 79 H -0.06 0.44 0.19 -0.55 8.29 8.30 1jxfA11 TYR 79 HA -0.16 0.08 0.80 -0.75 4.56 4.52 1jxfA11 TYR 79 HB2 -0.76 0.00 -0.03 -0.04 3.06 2.23 1jxfA11 TYR 79 HB3 -1.99 0.02 -0.17 -0.04 2.98 0.80 1jxfA11 TYR 79 HD2 -0.49 -0.01 -0.24 -0.04 7.15 6.37 1jxfA11 TYR 79 HE2 -0.22 0.04 -0.23 -0.04 6.85 6.40 1jxfA11 THR 80 H 0.21 0.21 0.13 -0.55 8.28 8.27 1jxfA11 THR 80 HA 0.25 0.35 1.18 -0.75 4.39 5.42 1jxfA11 THR 80 HB 0.08 -0.04 0.10 -0.04 4.32 4.41 1jxfA11 THR 80 HG23 0.09 -0.01 0.09 -0.04 1.22 1.35 1jxfA11 TYR 81 H 0.10 0.41 0.12 -0.55 8.29 8.36 1jxfA11 TYR 81 HA -0.68 0.24 0.76 -0.75 4.56 4.12 1jxfA11 TYR 81 HB2 -0.86 -0.06 -0.25 -0.04 3.06 1.84 1jxfA11 TYR 81 HB3 -2.17 -0.03 -0.26 -0.04 2.98 0.49 1jxfA11 TYR 81 HD2 -0.04 0.02 -0.29 -0.04 7.15 6.80 1jxfA11 TYR 81 HE2 0.26 0.12 -0.21 -0.04 6.85 6.97 1jxfA11 TYR 82 H -0.66 0.37 0.18 -0.55 8.29 7.63 1jxfA11 TYR 82 HA -0.56 0.16 0.74 -0.75 4.56 4.14 1jxfA11 TYR 82 HB2 -0.03 0.09 0.14 -0.04 3.06 3.22 1jxfA11 TYR 82 HB3 -0.19 -0.03 0.02 -0.04 2.98 2.74 1jxfA11 TYR 82 HD2 -0.03 -0.07 -0.40 -0.04 7.15 6.61 1jxfA11 TYR 82 HE2 0.01 -0.05 -0.05 -0.04 6.85 6.72 1jxfA11 CYS 83 H 0.33 0.44 0.09 -0.55 8.50 8.82 1jxfA11 CYS 83 HA 0.20 0.13 0.56 -0.75 4.58 4.72 1jxfA11 CYS 83 HB2 0.34 0.14 0.12 -0.04 2.97 3.53 1jxfA11 CYS 83 HB3 0.10 -0.22 0.06 -0.04 2.97 2.86 1jxfA11 GLU 84 H 0.12 0.12 0.10 -0.55 8.60 8.39 1jxfA11 GLU 84 HA 0.14 0.09 0.24 -0.75 4.29 4.01 1jxfA11 GLU 84 HB2 0.07 -0.03 0.13 -0.04 2.09 2.22 1jxfA11 GLU 84 HB3 0.03 0.02 -0.00 -0.04 1.99 2.00 1jxfA11 GLU 84 HG2 0.10 0.02 0.05 -0.04 2.34 2.46 1jxfA11 GLU 84 HG3 0.08 0.02 0.03 -0.04 2.34 2.42 1jxfA11 PRO 85 HA 0.04 0.14 0.54 -0.51 4.44 4.65 1jxfA11 PRO 85 HB2 0.16 0.08 -0.06 -0.04 2.28 2.42 1jxfA11 PRO 85 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 1jxfA11 PRO 85 HG2 -0.65 0.12 -0.03 -0.04 2.03 1.43 1jxfA11 PRO 85 HG3 -0.08 0.03 -0.02 -0.04 2.03 1.93 1jxfA11 PRO 85 HD2 -0.12 -0.10 -0.25 -0.04 3.68 3.17 1jxfA11 PRO 85 HD3 -0.02 0.09 0.07 -0.04 3.65 3.75 1jxfA11 HIS 86 H -0.19 0.04 -0.27 -0.55 8.41 7.45 1jxfA11 HIS 86 HA 0.04 0.18 0.74 -0.75 4.63 4.84 1jxfA11 HIS 86 HB2 0.16 0.00 0.23 -0.04 3.26 3.61 1jxfA11 HIS 86 HB3 0.09 -0.02 0.11 -0.04 3.20 3.33 1jxfA11 HIS 86 HD2 0.05 -0.00 -0.44 -0.04 6.97 6.53 1jxfA11 HIS 86 HE1 -0.15 0.30 -0.07 -0.04 7.75 7.79 1jxfA11 ARG 87 H 0.02 0.32 -0.66 -0.55 8.46 7.59 1jxfA11 ARG 87 HA -0.11 0.06 0.57 -0.75 4.34 4.10 1jxfA11 ARG 87 HB2 -0.61 -0.09 0.07 -0.04 1.90 1.23 1jxfA11 ARG 87 HB3 -0.25 0.07 -0.08 -0.04 1.80 1.50 1jxfA11 ARG 87 HG2 -0.06 0.35 0.04 -0.04 1.67 1.96 1jxfA11 ARG 87 HG3 -0.09 -0.06 -0.22 -0.04 1.67 1.27 1jxfA11 ARG 87 HD2 -0.19 -0.06 -0.07 -0.04 3.22 2.86 1jxfA11 ARG 87 HD3 -0.16 -0.03 -0.01 -0.04 3.22 2.98 1jxfA11 GLY 88 H 0.03 0.07 -0.55 -0.55 8.43 7.44 1jxfA11 GLY 88 HA2 -0.02 0.13 0.58 -0.51 4.01 4.19 1jxfA11 GLY 88 HA3 -0.02 0.05 0.30 -0.51 4.01 3.83 1jxfA11 ALA 89 H 0.05 -0.03 -0.04 -0.55 8.40 7.83 1jxfA11 ALA 89 HA 0.02 0.20 0.75 -0.75 4.34 4.55 1jxfA11 ALA 89 HB3 0.04 0.03 -0.02 -0.04 1.41 1.42 1jxfA11 GLY 90 H 0.08 -0.06 0.16 -0.55 8.43 8.07 1jxfA11 GLY 90 HA2 0.05 0.03 0.27 -0.51 4.01 3.85 1jxfA11 GLY 90 HA3 0.05 0.20 0.78 -0.51 4.01 4.53 1jxfA11 MET 91 H 0.14 0.05 0.11 -0.55 8.47 8.22 1jxfA11 MET 91 HA 0.28 0.18 0.88 -0.75 4.52 5.10 1jxfA11 MET 91 HB2 0.20 -0.06 -0.11 -0.04 2.15 2.14 1jxfA11 MET 91 HB3 0.41 -0.03 0.22 -0.04 2.03 2.59 1jxfA11 MET 91 HG2 -0.06 -0.01 -0.05 -0.04 2.63 2.46 1jxfA11 MET 91 HG3 -0.02 0.25 -0.16 -0.04 2.56 2.58 1jxfA11 MET 91 HE3 -1.91 -0.03 -0.34 -0.04 2.10 -0.23 1jxfA11 VAL 92 H 0.21 0.30 0.21 -0.55 8.24 8.41 1jxfA11 VAL 92 HA -0.46 0.14 0.87 -0.75 4.13 3.92 1jxfA11 VAL 92 HB 0.04 0.04 -0.02 -0.04 2.12 2.15 1jxfA11 VAL 92 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.79 1jxfA11 VAL 92 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.69 1jxfA11 GLY 93 H -0.84 0.60 0.36 -0.55 8.43 8.00 1jxfA11 GLY 93 HA2 -0.28 0.17 0.95 -0.51 4.01 4.34 1jxfA11 GLY 93 HA3 -1.35 0.03 0.34 -0.51 4.01 2.51 1jxfA11 LYS 94 H 0.09 0.88 0.46 -0.55 8.42 9.30 1jxfA11 LYS 94 HA 0.17 0.15 1.13 -0.75 4.32 5.01 1jxfA11 LYS 94 HB2 0.05 0.03 0.08 -0.04 1.87 1.99 1jxfA11 LYS 94 HB3 0.08 -0.03 0.03 -0.04 1.79 1.83 1jxfA11 LYS 94 HG2 0.06 -0.03 0.06 -0.04 1.46 1.52 1jxfA11 LYS 94 HG3 0.03 0.00 -0.08 -0.04 1.46 1.37 1jxfA11 LYS 94 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.61 1jxfA11 LYS 94 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1jxfA11 LYS 94 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1jxfA11 LYS 94 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 1jxfA11 VAL 95 H 0.16 0.19 0.30 -0.55 8.24 8.35 1jxfA11 VAL 95 HA 0.20 0.14 0.89 -0.75 4.13 4.61 1jxfA11 VAL 95 HB 0.17 0.11 0.10 -0.04 2.12 2.46 1jxfA11 VAL 95 HG13 -0.57 -0.04 -0.21 -0.04 0.97 0.11 1jxfA11 VAL 95 HG23 0.66 0.01 -0.21 -0.04 0.95 1.36 1jxfA11 VAL 96 H 0.09 0.38 0.22 -0.55 8.24 8.37 1jxfA11 VAL 96 HA -0.03 0.25 1.00 -0.75 4.13 4.60 1jxfA11 VAL 96 HB 0.05 0.12 0.15 -0.04 2.12 2.39 1jxfA11 VAL 96 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 1jxfA11 VAL 96 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 1jxfA11 VAL 97 H -0.03 0.47 0.21 -0.55 8.24 8.34 1jxfA11 VAL 97 HA 0.09 0.19 0.93 -0.75 4.13 4.58 1jxfA11 VAL 97 HB 0.01 -0.14 0.09 -0.04 2.12 2.04 1jxfA11 VAL 97 HG13 0.09 0.05 -0.29 -0.04 0.97 0.78 1jxfA11 VAL 97 HG23 -0.12 -0.04 -0.21 -0.04 0.95 0.54 1jxfA11 ASP 98 H 0.06 0.52 0.01 -0.55 8.40 8.44 1jxfA11 ASP 98 HA 0.02 0.21 0.62 -0.75 4.63 4.72 1jxfA11 ASP 98 HB2 0.03 0.07 -0.13 -0.04 2.71 2.63 1jxfA11 ASP 98 HB3 0.02 -0.04 0.03 -0.04 2.70 2.67