============================================================================= 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 5.070 -0.777 3.083 -99.200 -91.000 TRP 31 1.040 0.720 2.036 -3.029 -99.200 -91.000 TRP6 31 1.020 -1.543 2.356 -2.491 -99.200 -91.000 HIS 39 0.900 8.556 -5.022 -1.608 -99.200 -91.000 PHE 43 1.000 -4.199 0.124 2.287 -99.200 -91.000 HIS 58 0.900 -4.288 -2.885 -5.455 -99.200 -91.000 PHE 63 1.000 4.962 -12.008 -8.018 -99.200 -91.000 PHE 69 1.000 -0.289 -3.449 -7.443 -99.200 -91.000 PHE 73 1.000 -6.543 6.258 0.096 -99.200 -91.000 TYR 79 0.840 -9.084 2.460 3.588 -99.200 -91.000 TYR 81 0.840 0.803 1.139 2.659 -99.200 -91.000 TYR 82 0.840 -0.330 -6.112 6.774 -99.200 -91.000 HIS 86 0.900 9.305 -7.730 3.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA23 ALA 1 H -0.01 0.00 0.16 -0.55 8.40 7.99 1jxfA23 ALA 1 HA -0.03 -0.04 0.20 -0.75 4.34 3.71 1jxfA23 ALA 1 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 1jxfA23 ASN 2 H -0.06 0.10 0.14 -0.55 8.53 8.16 1jxfA23 ASN 2 HA -0.14 0.21 0.74 -0.75 4.76 4.82 1jxfA23 ASN 2 HB2 -0.11 0.06 0.02 -0.04 2.88 2.81 1jxfA23 ASN 2 HB3 -0.08 -0.04 0.10 -0.04 2.79 2.72 1jxfA23 ASN 2 HD21 -0.05 -0.03 0.08 -0.04 7.03 6.99 1jxfA23 ASN 2 HD22 -0.05 0.02 0.06 -0.04 7.74 7.73 1jxfA23 ALA 3 H -0.25 0.31 0.37 -0.55 8.40 8.27 1jxfA23 ALA 3 HA -0.16 0.20 0.97 -0.75 4.34 4.59 1jxfA23 ALA 3 HB3 -0.26 0.04 -0.05 -0.04 1.41 1.10 1jxfA23 THR 4 H -0.20 0.26 0.22 -0.55 8.28 8.01 1jxfA23 THR 4 HA -0.37 0.29 0.96 -0.75 4.39 4.52 1jxfA23 THR 4 HB -0.13 -0.01 0.03 -0.04 4.32 4.16 1jxfA23 THR 4 HG23 -0.13 0.00 -0.15 -0.04 1.22 0.91 1jxfA23 VAL 5 H -0.45 0.45 0.30 -0.55 8.24 7.99 1jxfA23 VAL 5 HA -0.10 0.22 0.87 -0.75 4.13 4.37 1jxfA23 VAL 5 HB -1.10 -0.07 -0.04 -0.04 2.12 0.87 1jxfA23 VAL 5 HG13 0.35 0.02 -0.32 -0.04 0.97 0.97 1jxfA23 VAL 5 HG23 -0.38 0.07 -0.35 -0.04 0.95 0.25 1jxfA23 LYS 6 H 0.06 0.66 0.24 -0.55 8.42 8.82 1jxfA23 LYS 6 HA 0.09 0.04 1.11 -0.75 4.32 4.80 1jxfA23 LYS 6 HB2 0.02 0.05 0.13 -0.04 1.87 2.03 1jxfA23 LYS 6 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 1jxfA23 LYS 6 HG2 -0.03 -0.09 -0.59 -0.04 1.46 0.70 1jxfA23 LYS 6 HG3 -0.01 0.07 -0.05 -0.04 1.46 1.42 1jxfA23 LYS 6 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 1jxfA23 LYS 6 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.51 1jxfA23 LYS 6 HE2 -0.05 -0.02 -0.17 -0.04 2.99 2.71 1jxfA23 LYS 6 HE3 -0.04 0.01 -0.11 -0.04 2.99 2.81 1jxfA23 MET 7 H 0.16 0.12 0.10 -0.55 8.47 8.30 1jxfA23 MET 7 HA 0.03 0.00 0.29 -0.75 4.52 4.09 1jxfA23 MET 7 HB2 -0.48 -0.03 0.06 -0.04 2.15 1.66 1jxfA23 MET 7 HB3 -0.00 -0.02 0.02 -0.04 2.03 1.99 1jxfA23 MET 7 HG2 0.00 0.04 0.06 -0.04 2.63 2.69 1jxfA23 MET 7 HG3 -0.01 -0.03 -0.04 -0.04 2.56 2.43 1jxfA23 MET 7 HE3 0.04 0.00 -0.15 -0.04 2.10 1.95 1jxfA23 GLY 8 H -0.55 -0.02 0.13 -0.55 8.43 7.43 1jxfA23 GLY 8 HA2 -0.14 -0.27 0.57 -0.51 4.01 3.67 1jxfA23 GLY 8 HA3 0.00 0.09 0.44 -0.51 4.01 4.03 1jxfA23 SER 9 H 0.02 0.14 0.31 -0.55 8.46 8.37 1jxfA23 SER 9 HA 0.00 0.25 0.63 -0.75 4.49 4.61 1jxfA23 SER 9 HB2 -0.01 0.21 -0.18 -0.04 3.95 3.92 1jxfA23 SER 9 HB3 -0.00 -0.30 -0.02 -0.04 3.93 3.57 1jxfA23 ASP 10 H 0.00 0.25 0.09 -0.55 8.40 8.19 1jxfA23 ASP 10 HA 0.01 0.10 0.71 -0.75 4.63 4.69 1jxfA23 ASP 10 HB2 0.00 0.02 0.21 -0.04 2.71 2.89 1jxfA23 ASP 10 HB3 0.00 0.03 0.23 -0.04 2.70 2.93 1jxfA23 SER 11 H 0.00 0.28 -0.28 -0.55 8.46 7.92 1jxfA23 SER 11 HA 0.00 0.14 0.51 -0.75 4.49 4.39 1jxfA23 SER 11 HB2 0.00 0.15 -0.23 -0.04 3.95 3.82 1jxfA23 SER 11 HB3 -0.00 -0.17 -0.06 -0.04 3.93 3.66 1jxfA23 GLY 12 H -0.00 0.01 0.06 -0.55 8.43 7.96 1jxfA23 GLY 12 HA2 -0.01 0.03 0.29 -0.51 4.01 3.82 1jxfA23 GLY 12 HA3 -0.01 0.14 0.52 -0.51 4.01 4.16 1jxfA23 ALA 13 H -0.01 0.13 0.12 -0.55 8.40 8.10 1jxfA23 ALA 13 HA -0.03 0.18 0.74 -0.75 4.34 4.48 1jxfA23 ALA 13 HB3 -0.01 0.03 -0.13 -0.04 1.41 1.25 1jxfA23 LEU 14 H -0.06 0.21 0.07 -0.55 8.37 8.04 1jxfA23 LEU 14 HA -0.02 0.07 0.83 -0.75 4.35 4.47 1jxfA23 LEU 14 HB2 -0.01 0.07 0.13 -0.04 1.64 1.78 1jxfA23 LEU 14 HB3 -0.08 -0.00 0.09 -0.04 1.64 1.61 1jxfA23 LEU 14 HG -0.18 -0.03 0.24 -0.04 1.64 1.64 1jxfA23 LEU 14 HD13 -0.74 -0.00 0.04 -0.04 0.93 0.19 1jxfA23 LEU 14 HD23 -0.29 0.00 0.05 -0.04 0.89 0.61 1jxfA23 VAL 15 H -0.12 0.36 0.14 -0.55 8.24 8.08 1jxfA23 VAL 15 HA -0.13 0.11 0.72 -0.75 4.13 4.08 1jxfA23 VAL 15 HB 0.01 0.03 0.01 -0.04 2.12 2.13 1jxfA23 VAL 15 HG13 -0.02 0.00 -0.27 -0.04 0.97 0.64 1jxfA23 VAL 15 HG23 -0.01 0.02 -0.26 -0.04 0.95 0.66 1jxfA23 PHE 16 H 0.13 0.17 0.12 -0.55 8.34 8.20 1jxfA23 PHE 16 HA 0.08 0.14 0.70 -0.75 4.62 4.78 1jxfA23 PHE 16 HB2 0.01 0.11 0.14 -0.04 3.15 3.37 1jxfA23 PHE 16 HB3 0.09 0.04 -0.15 -0.04 3.06 3.01 1jxfA23 PHE 16 HD2 0.15 0.02 -0.26 -0.04 7.28 7.16 1jxfA23 PHE 16 HE2 0.13 0.14 -0.16 -0.04 7.38 7.45 1jxfA23 PHE 16 HZ 0.05 -0.07 -0.29 -0.04 7.32 6.97 1jxfA23 GLU 17 H 0.21 0.41 -0.00 -0.55 8.60 8.66 1jxfA23 GLU 17 HA 0.13 -0.16 0.72 -0.75 4.29 4.23 1jxfA23 GLU 17 HB2 0.07 0.02 -0.29 -0.04 2.09 1.84 1jxfA23 GLU 17 HB3 0.06 0.10 0.05 -0.04 1.99 2.15 1jxfA23 GLU 17 HG2 0.06 -0.13 0.17 -0.04 2.34 2.40 1jxfA23 GLU 17 HG3 0.04 -0.01 0.01 -0.04 2.34 2.34 1jxfA23 PRO 18 HA 0.08 0.01 0.47 -0.51 4.44 4.49 1jxfA23 PRO 18 HB2 0.06 0.22 0.01 -0.04 2.28 2.52 1jxfA23 PRO 18 HB3 0.03 0.00 0.15 -0.04 2.02 2.17 1jxfA23 PRO 18 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 1jxfA23 PRO 18 HG3 -0.01 0.01 0.17 -0.04 2.03 2.16 1jxfA23 PRO 18 HD2 -0.00 0.06 0.39 -0.04 3.68 4.08 1jxfA23 PRO 18 HD3 -0.01 0.10 0.40 -0.04 3.65 4.10 1jxfA23 SER 19 H 0.11 0.15 0.23 -0.55 8.46 8.40 1jxfA23 SER 19 HA 0.18 0.03 0.28 -0.75 4.49 4.23 1jxfA23 SER 19 HB2 0.08 0.02 0.22 -0.04 3.95 4.23 1jxfA23 SER 19 HB3 0.11 0.18 0.30 -0.04 3.93 4.48 1jxfA23 THR 20 H 0.09 0.04 -0.31 -0.55 8.28 7.55 1jxfA23 THR 20 HA 0.12 0.36 1.02 -0.75 4.39 5.14 1jxfA23 THR 20 HB 0.06 -0.05 0.06 -0.04 4.32 4.35 1jxfA23 THR 20 HG23 0.07 0.02 -0.05 -0.04 1.22 1.22 1jxfA23 VAL 21 H 0.15 0.51 0.27 -0.55 8.24 8.62 1jxfA23 VAL 21 HA 0.05 0.11 0.83 -0.75 4.13 4.37 1jxfA23 VAL 21 HB -0.02 -0.00 0.08 -0.04 2.12 2.13 1jxfA23 VAL 21 HG13 0.08 0.04 -0.41 -0.04 0.97 0.63 1jxfA23 VAL 21 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.73 1jxfA23 THR 22 H 0.04 0.25 0.18 -0.55 8.28 8.21 1jxfA23 THR 22 HA 0.14 0.36 0.98 -0.75 4.39 5.12 1jxfA23 THR 22 HB 0.07 -0.03 -0.20 -0.04 4.32 4.13 1jxfA23 THR 22 HG23 0.04 -0.01 -0.07 -0.04 1.22 1.14 1jxfA23 ILE 23 H 0.16 0.42 0.32 -0.55 8.25 8.60 1jxfA23 ILE 23 HA 0.02 0.15 0.84 -0.75 4.18 4.44 1jxfA23 ILE 23 HB -0.02 0.12 0.26 -0.04 1.89 2.20 1jxfA23 ILE 23 HG12 0.03 -0.08 -0.09 -0.04 1.49 1.31 1jxfA23 ILE 23 HG13 0.31 0.05 -0.00 -0.04 1.21 1.52 1jxfA23 ILE 23 HG23 -0.09 -0.05 -0.34 -0.04 0.93 0.40 1jxfA23 ILE 23 HD13 -0.25 0.03 -0.11 -0.04 0.88 0.51 1jxfA23 LYS 24 H 0.02 0.21 0.20 -0.55 8.42 8.30 1jxfA23 LYS 24 HA 0.04 0.27 0.55 -0.75 4.32 4.42 1jxfA23 LYS 24 HB2 0.01 -0.19 0.10 -0.04 1.87 1.75 1jxfA23 LYS 24 HB3 0.02 0.01 0.15 -0.04 1.79 1.93 1jxfA23 LYS 24 HG2 0.01 0.04 0.06 -0.04 1.46 1.54 1jxfA23 LYS 24 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1jxfA23 LYS 24 HD2 -0.00 0.05 0.07 -0.04 1.69 1.77 1jxfA23 LYS 24 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 1jxfA23 LYS 24 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1jxfA23 LYS 24 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 1jxfA23 ALA 25 H 0.03 0.26 0.18 -0.55 8.40 8.32 1jxfA23 ALA 25 HA 0.07 0.28 0.91 -0.75 4.34 4.85 1jxfA23 ALA 25 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 1jxfA23 GLY 26 H 0.08 0.81 0.31 -0.55 8.43 9.09 1jxfA23 GLY 26 HA2 0.04 -0.09 0.29 -0.51 4.01 3.73 1jxfA23 GLY 26 HA3 0.02 0.15 0.84 -0.51 4.01 4.51 1jxfA23 GLU 27 H 0.05 0.15 -0.14 -0.55 8.60 8.11 1jxfA23 GLU 27 HA -0.02 0.13 0.59 -0.75 4.29 4.25 1jxfA23 GLU 27 HB2 -0.01 -0.14 0.00 -0.04 2.09 1.90 1jxfA23 GLU 27 HB3 -0.06 0.24 0.06 -0.04 1.99 2.19 1jxfA23 GLU 27 HG2 -0.07 0.11 -0.46 -0.04 2.34 1.89 1jxfA23 GLU 27 HG3 -0.06 -0.10 0.07 -0.04 2.34 2.22 1jxfA23 GLU 28 H -0.10 0.12 0.17 -0.55 8.60 8.24 1jxfA23 GLU 28 HA -0.16 0.18 1.10 -0.75 4.29 4.65 1jxfA23 GLU 28 HB2 -0.07 -0.06 0.06 -0.04 2.09 1.99 1jxfA23 GLU 28 HB3 -0.08 0.00 0.17 -0.04 1.99 2.04 1jxfA23 GLU 28 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.22 1jxfA23 GLU 28 HG3 0.00 0.16 0.12 -0.04 2.34 2.58 1jxfA23 VAL 29 H -0.21 0.36 0.37 -0.55 8.24 8.21 1jxfA23 VAL 29 HA -0.41 0.16 0.90 -0.75 4.13 4.03 1jxfA23 VAL 29 HB -0.76 -0.06 -0.08 -0.04 2.12 1.18 1jxfA23 VAL 29 HG13 -1.13 0.01 -0.28 -0.04 0.97 -0.46 1jxfA23 VAL 29 HG23 -1.13 0.04 -0.18 -0.04 0.95 -0.37 1jxfA23 LYS 30 H -0.40 0.54 0.36 -0.55 8.42 8.36 1jxfA23 LYS 30 HA 0.02 0.41 1.20 -0.75 4.32 5.20 1jxfA23 LYS 30 HB2 -0.09 -0.07 -0.01 -0.04 1.87 1.66 1jxfA23 LYS 30 HB3 -0.14 -0.02 0.10 -0.04 1.79 1.69 1jxfA23 LYS 30 HG2 -0.04 0.03 0.05 -0.04 1.46 1.46 1jxfA23 LYS 30 HG3 0.03 0.17 0.31 -0.04 1.46 1.93 1jxfA23 LYS 30 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1jxfA23 LYS 30 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.56 1jxfA23 LYS 30 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.88 1jxfA23 LYS 30 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1jxfA23 TRP 31 H 0.18 0.35 0.40 -0.55 7.97 8.35 1jxfA23 TRP 31 HA -0.08 0.39 1.12 -0.75 4.62 5.29 1jxfA23 TRP 31 HB2 -0.09 -0.11 0.04 -0.04 3.23 3.04 1jxfA23 TRP 31 HB3 -0.16 0.01 0.04 -0.04 3.23 3.07 1jxfA23 TRP 31 HD1 -0.02 -0.04 -0.16 -0.04 7.22 6.96 1jxfA23 TRP 31 HE1 -0.31 0.01 -0.21 -0.04 10.20 9.66 1jxfA23 TRP 31 HE3 -0.00 -0.01 -0.49 -0.04 7.59 7.05 1jxfA23 TRP 31 HZ2 -0.58 0.01 -0.22 -0.04 7.44 6.61 1jxfA23 TRP 31 HZ3 0.12 -0.02 -0.33 -0.04 7.13 6.85 1jxfA23 TRP 31 HH2 0.39 -0.02 -0.23 -0.04 7.19 7.30 1jxfA23 VAL 32 H 0.14 0.41 0.41 -0.55 8.24 8.65 1jxfA23 VAL 32 HA -0.07 0.08 0.86 -0.75 4.13 4.24 1jxfA23 VAL 32 HB -0.01 -0.00 0.02 -0.04 2.12 2.09 1jxfA23 VAL 32 HG13 -0.03 0.04 -0.13 -0.04 0.97 0.81 1jxfA23 VAL 32 HG23 -0.05 0.07 -0.29 -0.04 0.95 0.64 1jxfA23 ASN 33 H -0.11 0.04 0.02 -0.55 8.53 7.94 1jxfA23 ASN 33 HA -0.07 0.08 0.51 -0.75 4.76 4.54 1jxfA23 ASN 33 HB2 -0.16 0.15 0.23 -0.04 2.88 3.06 1jxfA23 ASN 33 HB3 -0.06 -0.20 0.20 -0.04 2.79 2.69 1jxfA23 ASN 33 HD21 -0.04 0.00 0.03 -0.04 7.03 6.98 1jxfA23 ASN 33 HD22 0.08 0.07 -0.20 -0.04 7.74 7.64 1jxfA23 ASN 34 H 0.04 0.13 0.06 -0.55 8.53 8.21 1jxfA23 ASN 34 HA 0.02 0.18 0.81 -0.75 4.76 5.01 1jxfA23 ASN 34 HB2 0.02 0.06 -0.34 -0.04 2.88 2.57 1jxfA23 ASN 34 HB3 0.04 -0.10 -0.05 -0.04 2.79 2.65 1jxfA23 ASN 34 HD21 0.02 -0.14 -0.19 -0.04 7.03 6.67 1jxfA23 ASN 34 HD22 0.01 -0.06 -0.17 -0.04 7.74 7.48 1jxfA23 LYS 35 H 0.04 0.14 0.03 -0.55 8.42 8.08 1jxfA23 LYS 35 HA 0.04 0.12 0.46 -0.75 4.32 4.18 1jxfA23 LYS 35 HB2 0.02 0.09 0.15 -0.04 1.87 2.09 1jxfA23 LYS 35 HB3 0.02 -0.03 0.07 -0.04 1.79 1.80 1jxfA23 LYS 35 HG2 0.02 0.01 -0.06 -0.04 1.46 1.39 1jxfA23 LYS 35 HG3 0.01 0.04 0.01 -0.04 1.46 1.47 1jxfA23 LYS 35 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 1jxfA23 LYS 35 HD3 0.01 -0.17 0.11 -0.04 1.68 1.58 1jxfA23 LYS 35 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 1jxfA23 LYS 35 HE3 0.02 0.04 -0.04 -0.04 2.99 2.97 1jxfA23 LEU 36 H 0.00 0.08 0.10 -0.55 8.37 8.01 1jxfA23 LEU 36 HA -0.06 0.03 0.34 -0.75 4.35 3.91 1jxfA23 LEU 36 HB2 0.05 0.10 0.31 -0.04 1.64 2.06 1jxfA23 LEU 36 HB3 -0.08 0.01 0.05 -0.04 1.64 1.58 1jxfA23 LEU 36 HG 0.01 -0.10 -0.43 -0.04 1.64 1.08 1jxfA23 LEU 36 HD13 0.08 0.05 -0.21 -0.04 0.93 0.81 1jxfA23 LEU 36 HD23 -0.02 -0.04 -0.31 -0.04 0.89 0.47 1jxfA23 SER 37 H -0.05 0.01 0.07 -0.55 8.46 7.94 1jxfA23 SER 37 HA -0.12 0.19 0.44 -0.75 4.49 4.24 1jxfA23 SER 37 HB2 0.13 0.07 0.10 -0.04 3.95 4.20 1jxfA23 SER 37 HB3 0.03 -0.04 0.04 -0.04 3.93 3.92 1jxfA23 PRO 38 HA 0.18 0.13 0.42 -0.51 4.44 4.66 1jxfA23 PRO 38 HB2 0.37 -0.04 -0.07 -0.04 2.28 2.50 1jxfA23 PRO 38 HB3 0.03 0.04 0.01 -0.04 2.02 2.06 1jxfA23 PRO 38 HG2 0.01 -0.01 0.03 -0.04 2.03 2.02 1jxfA23 PRO 38 HG3 -0.19 0.04 0.04 -0.04 2.03 1.88 1jxfA23 PRO 38 HD2 -0.06 0.07 0.22 -0.04 3.68 3.87 1jxfA23 PRO 38 HD3 -0.11 0.11 0.28 -0.04 3.65 3.89 1jxfA23 HIS 39 H 0.29 0.52 0.18 -0.55 8.41 8.85 1jxfA23 HIS 39 HA 0.14 0.11 0.90 -0.75 4.63 5.03 1jxfA23 HIS 39 HB2 0.08 0.02 -0.06 -0.04 3.26 3.26 1jxfA23 HIS 39 HB3 0.07 -0.08 0.02 -0.04 3.20 3.16 1jxfA23 HIS 39 HD2 0.00 0.17 -0.17 -0.04 6.97 6.93 1jxfA23 HIS 39 HE1 -0.08 -0.10 0.07 -0.04 7.75 7.59 1jxfA23 ASN 40 H 0.25 0.16 0.17 -0.55 8.53 8.57 1jxfA23 ASN 40 HA 0.18 0.13 1.04 -0.75 4.76 5.35 1jxfA23 ASN 40 HB2 0.05 0.13 0.10 -0.04 2.88 3.13 1jxfA23 ASN 40 HB3 0.11 -0.05 0.05 -0.04 2.79 2.85 1jxfA23 ASN 40 HD21 0.07 0.11 -0.05 -0.04 7.03 7.12 1jxfA23 ASN 40 HD22 0.11 -0.12 0.06 -0.04 7.74 7.75 1jxfA23 ILE 41 H -0.01 0.20 0.15 -0.55 8.25 8.05 1jxfA23 ILE 41 HA -0.02 0.24 0.93 -0.75 4.18 4.58 1jxfA23 ILE 41 HB -0.29 -0.04 0.11 -0.04 1.89 1.63 1jxfA23 ILE 41 HG12 -0.03 0.07 -0.16 -0.04 1.49 1.32 1jxfA23 ILE 41 HG13 -0.02 -0.05 -0.53 -0.04 1.21 0.56 1jxfA23 ILE 41 HG23 -0.95 0.02 -0.20 -0.04 0.93 -0.24 1jxfA23 ILE 41 HD13 -0.94 0.00 -0.14 -0.04 0.88 -0.24 1jxfA23 VAL 42 H -0.07 0.43 0.14 -0.55 8.24 8.19 1jxfA23 VAL 42 HA -0.09 0.02 0.98 -0.75 4.13 4.29 1jxfA23 VAL 42 HB -0.00 0.02 -0.07 -0.04 2.12 2.03 1jxfA23 VAL 42 HG13 0.01 0.04 -0.12 -0.04 0.97 0.86 1jxfA23 VAL 42 HG23 0.11 0.03 0.02 -0.04 0.95 1.07 1jxfA23 PHE 43 H 0.04 0.15 0.11 -0.55 8.34 8.09 1jxfA23 PHE 43 HA -0.15 0.30 0.75 -0.75 4.62 4.76 1jxfA23 PHE 43 HB2 -0.03 0.02 -0.04 -0.04 3.15 3.06 1jxfA23 PHE 43 HB3 0.07 -0.06 -0.05 -0.04 3.06 2.98 1jxfA23 PHE 43 HD2 0.02 0.20 -0.58 -0.04 7.28 6.88 1jxfA23 PHE 43 HE2 0.29 0.14 -0.51 -0.04 7.38 7.26 1jxfA23 PHE 43 HZ 0.28 0.03 -0.23 -0.04 7.32 7.36 1jxfA23 ALA 44 H -0.26 0.48 0.24 -0.55 8.40 8.31 1jxfA23 ALA 44 HA 0.05 0.02 0.52 -0.75 4.34 4.18 1jxfA23 ALA 44 HB3 0.10 0.02 0.04 -0.04 1.41 1.53 1jxfA23 ALA 45 H 0.03 0.17 0.16 -0.55 8.40 8.21 1jxfA23 ALA 45 HA -0.07 -0.06 0.26 -0.75 4.34 3.72 1jxfA23 ALA 45 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 1jxfA23 ASP 46 H -0.07 0.08 0.26 -0.55 8.40 8.12 1jxfA23 ASP 46 HA -0.01 0.18 1.03 -0.75 4.63 5.09 1jxfA23 ASP 46 HB2 0.05 0.10 0.10 -0.04 2.71 2.91 1jxfA23 ASP 46 HB3 0.02 -0.04 0.32 -0.04 2.70 2.95 1jxfA23 GLY 47 H -0.06 0.25 -0.13 -0.55 8.43 7.94 1jxfA23 GLY 47 HA2 -0.06 0.01 0.35 -0.51 4.01 3.80 1jxfA23 GLY 47 HA3 -0.08 0.23 0.88 -0.51 4.01 4.52 1jxfA23 VAL 48 H -0.22 0.06 -0.31 -0.55 8.24 7.22 1jxfA23 VAL 48 HA -0.22 0.19 0.63 -0.75 4.13 3.98 1jxfA23 VAL 48 HB -0.70 0.00 -0.12 -0.04 2.12 1.25 1jxfA23 VAL 48 HG13 -0.56 0.06 -0.17 -0.04 0.97 0.27 1jxfA23 VAL 48 HG23 -0.53 0.02 -0.02 -0.04 0.95 0.38 1jxfA23 ASP 49 H -0.16 0.09 0.10 -0.55 8.40 7.88 1jxfA23 ASP 49 HA -0.07 0.21 0.47 -0.75 4.63 4.48 1jxfA23 ASP 49 HB2 -0.04 -0.23 -0.05 -0.04 2.71 2.35 1jxfA23 ASP 49 HB3 -0.04 0.04 0.12 -0.04 2.70 2.78 1jxfA23 ALA 50 H -0.03 0.19 0.17 -0.55 8.40 8.18 1jxfA23 ALA 50 HA -0.02 0.17 0.51 -0.75 4.34 4.25 1jxfA23 ALA 50 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 1jxfA23 ASP 51 H -0.01 0.17 0.10 -0.55 8.40 8.11 1jxfA23 ASP 51 HA -0.01 0.12 0.32 -0.75 4.63 4.31 1jxfA23 ASP 51 HB2 -0.01 -0.06 0.11 -0.04 2.71 2.71 1jxfA23 ASP 51 HB3 -0.00 0.07 -0.07 -0.04 2.70 2.66 1jxfA23 THR 52 H -0.01 -0.07 -0.88 -0.55 8.28 6.77 1jxfA23 THR 52 HA 0.03 0.10 0.50 -0.75 4.39 4.27 1jxfA23 THR 52 HB -0.03 0.01 -0.01 -0.04 4.32 4.26 1jxfA23 THR 52 HG23 0.15 0.01 -0.05 -0.04 1.22 1.30 1jxfA23 ALA 53 H -0.01 0.51 0.04 -0.55 8.40 8.40 1jxfA23 ALA 53 HA 0.13 -0.00 0.44 -0.75 4.34 4.15 1jxfA23 ALA 53 HB3 -0.00 0.04 0.08 -0.04 1.41 1.48 1jxfA23 ALA 54 H 0.01 0.28 -0.69 -0.55 8.40 7.45 1jxfA23 ALA 54 HA -0.00 0.06 0.46 -0.75 4.34 4.11 1jxfA23 ALA 54 HB3 -0.01 -0.03 -0.03 -0.04 1.41 1.30 1jxfA23 LYS 55 H -0.01 0.30 -0.04 -0.55 8.42 8.11 1jxfA23 LYS 55 HA -0.09 0.14 0.66 -0.75 4.32 4.28 1jxfA23 LYS 55 HB2 -0.02 0.05 0.21 -0.04 1.87 2.07 1jxfA23 LYS 55 HB3 -0.02 -0.03 0.13 -0.04 1.79 1.83 1jxfA23 LYS 55 HG2 -0.05 0.02 0.04 -0.04 1.46 1.42 1jxfA23 LYS 55 HG3 -0.05 0.00 0.07 -0.04 1.46 1.44 1jxfA23 LYS 55 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.67 1jxfA23 LYS 55 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1jxfA23 LYS 55 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1jxfA23 LYS 55 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1jxfA23 LEU 56 H -0.00 0.47 0.17 -0.55 8.37 8.46 1jxfA23 LEU 56 HA 0.01 -0.07 0.41 -0.75 4.35 3.95 1jxfA23 LEU 56 HB2 -0.01 0.17 0.15 -0.04 1.64 1.92 1jxfA23 LEU 56 HB3 -0.23 -0.04 -0.09 -0.04 1.64 1.24 1jxfA23 LEU 56 HG -0.04 -0.25 0.13 -0.04 1.64 1.43 1jxfA23 LEU 56 HD13 -0.13 -0.00 0.10 -0.04 0.93 0.86 1jxfA23 LEU 56 HD23 -1.06 -0.02 -0.17 -0.04 0.89 -0.40 1jxfA23 SER 57 H 0.01 0.07 -0.99 -0.55 8.46 7.00 1jxfA23 SER 57 HA 0.15 -0.05 0.49 -0.75 4.49 4.32 1jxfA23 SER 57 HB2 -0.01 -0.20 0.12 -0.04 3.95 3.82 1jxfA23 SER 57 HB3 0.11 0.17 0.24 -0.04 3.93 4.41 1jxfA23 HIS 58 H -0.08 0.48 0.45 -0.55 8.41 8.72 1jxfA23 HIS 58 HA -0.24 0.21 1.02 -0.75 4.63 4.86 1jxfA23 HIS 58 HB2 -0.43 0.14 0.30 -0.04 3.26 3.23 1jxfA23 HIS 58 HB3 -0.80 -0.23 0.11 -0.04 3.20 2.23 1jxfA23 HIS 58 HD2 -0.30 0.06 -0.13 -0.04 6.97 6.56 1jxfA23 HIS 58 HE1 -0.05 -0.11 0.14 -0.04 7.75 7.69 1jxfA23 LYS 59 H -0.14 0.31 0.02 -0.55 8.42 8.06 1jxfA23 LYS 59 HA -0.04 0.14 0.86 -0.75 4.32 4.52 1jxfA23 LYS 59 HB2 -0.05 0.07 0.05 -0.04 1.87 1.90 1jxfA23 LYS 59 HB3 -0.03 0.03 0.19 -0.04 1.79 1.94 1jxfA23 LYS 59 HG2 0.00 -0.01 0.01 -0.04 1.46 1.41 1jxfA23 LYS 59 HG3 -0.02 -0.02 -0.16 -0.04 1.46 1.22 1jxfA23 LYS 59 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 1jxfA23 LYS 59 HD3 -0.01 0.02 0.00 -0.04 1.68 1.66 1jxfA23 LYS 59 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1jxfA23 LYS 59 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 1jxfA23 GLY 60 H -0.18 0.04 -0.33 -0.55 8.43 7.41 1jxfA23 GLY 60 HA2 -0.08 0.20 0.73 -0.51 4.01 4.34 1jxfA23 GLY 60 HA3 -0.15 0.03 0.23 -0.51 4.01 3.61 1jxfA23 LEU 61 H -0.10 -0.06 -0.08 -0.55 8.37 7.58 1jxfA23 LEU 61 HA 0.00 -0.09 0.29 -0.75 4.35 3.81 1jxfA23 LEU 61 HB2 -0.08 0.24 -0.42 -0.04 1.64 1.34 1jxfA23 LEU 61 HB3 -0.28 0.00 -0.06 -0.04 1.64 1.26 1jxfA23 LEU 61 HG 0.19 0.05 -0.13 -0.04 1.64 1.71 1jxfA23 LEU 61 HD13 0.27 -0.01 -0.11 -0.04 0.93 1.03 1jxfA23 LEU 61 HD23 0.04 -0.02 -0.14 -0.04 0.89 0.74 1jxfA23 ALA 62 H 0.07 0.29 0.06 -0.55 8.40 8.27 1jxfA23 ALA 62 HA -0.18 0.14 0.84 -0.75 4.34 4.39 1jxfA23 ALA 62 HB3 0.05 0.07 0.08 -0.04 1.41 1.57 1jxfA23 PHE 63 H -0.08 0.03 0.19 -0.55 8.34 7.92 1jxfA23 PHE 63 HA 0.03 0.15 0.93 -0.75 4.62 4.97 1jxfA23 PHE 63 HB2 0.03 -0.00 0.04 -0.04 3.15 3.18 1jxfA23 PHE 63 HB3 0.02 0.01 -0.01 -0.04 3.06 3.04 1jxfA23 PHE 63 HD2 0.03 0.07 -0.23 -0.04 7.28 7.11 1jxfA23 PHE 63 HE2 0.03 -0.04 -0.12 -0.04 7.38 7.22 1jxfA23 PHE 63 HZ 0.03 0.01 -0.09 -0.04 7.32 7.22 1jxfA23 ALA 64 H 0.09 -0.03 0.14 -0.55 8.40 8.06 1jxfA23 ALA 64 HA 0.08 0.11 0.51 -0.75 4.34 4.29 1jxfA23 ALA 64 HB3 0.04 0.03 -0.02 -0.04 1.41 1.42 1jxfA23 ALA 65 H 0.03 0.15 0.08 -0.55 8.40 8.12 1jxfA23 ALA 65 HA 0.01 0.09 0.37 -0.75 4.34 4.06 1jxfA23 ALA 65 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1jxfA23 GLY 66 H -0.03 0.15 0.24 -0.55 8.43 8.25 1jxfA23 GLY 66 HA2 -0.03 0.01 0.26 -0.51 4.01 3.74 1jxfA23 GLY 66 HA3 -0.01 0.17 0.73 -0.51 4.01 4.38 1jxfA23 GLU 67 H -0.10 0.06 0.16 -0.55 8.60 8.18 1jxfA23 GLU 67 HA -0.08 0.24 1.04 -0.75 4.29 4.74 1jxfA23 GLU 67 HB2 -0.09 0.05 0.11 -0.04 2.09 2.11 1jxfA23 GLU 67 HB3 -0.24 -0.01 0.05 -0.04 1.99 1.76 1jxfA23 GLU 67 HG2 -0.01 0.10 -0.07 -0.04 2.34 2.32 1jxfA23 GLU 67 HG3 0.00 -0.10 0.02 -0.04 2.34 2.22 1jxfA23 SER 68 H -0.11 0.20 0.10 -0.55 8.46 8.10 1jxfA23 SER 68 HA -0.32 0.13 0.74 -0.75 4.49 4.28 1jxfA23 SER 68 HB2 -0.04 -0.06 0.12 -0.04 3.95 3.93 1jxfA23 SER 68 HB3 -0.02 0.05 0.13 -0.04 3.93 4.04 1jxfA23 PHE 69 H 0.02 0.11 0.24 -0.55 8.34 8.15 1jxfA23 PHE 69 HA -0.06 0.22 0.94 -0.75 4.62 4.96 1jxfA23 PHE 69 HB2 -0.25 -0.04 -0.02 -0.04 3.15 2.79 1jxfA23 PHE 69 HB3 -1.35 0.11 0.06 -0.04 3.06 1.84 1jxfA23 PHE 69 HD2 -0.33 0.14 -0.14 -0.04 7.28 6.91 1jxfA23 PHE 69 HE2 -0.12 -0.02 -0.10 -0.04 7.38 7.11 1jxfA23 PHE 69 HZ -0.11 -0.06 -0.19 -0.04 7.32 6.91 1jxfA23 THR 70 H 0.34 0.26 0.22 -0.55 8.28 8.55 1jxfA23 THR 70 HA 0.27 0.43 1.06 -0.75 4.39 5.40 1jxfA23 THR 70 HB 0.16 -0.02 0.01 -0.04 4.32 4.43 1jxfA23 THR 70 HG23 0.06 0.04 0.05 -0.04 1.22 1.32 1jxfA23 SER 71 H 0.18 0.38 0.35 -0.55 8.46 8.81 1jxfA23 SER 71 HA 0.22 0.21 0.83 -0.75 4.49 4.99 1jxfA23 SER 71 HB2 0.37 -0.01 0.01 -0.04 3.95 4.27 1jxfA23 SER 71 HB3 0.66 0.15 -0.19 -0.04 3.93 4.50 1jxfA23 THR 72 H 0.10 0.19 0.13 -0.55 8.28 8.14 1jxfA23 THR 72 HA 0.08 0.19 0.89 -0.75 4.39 4.80 1jxfA23 THR 72 HB 0.04 -0.03 0.16 -0.04 4.32 4.45 1jxfA23 THR 72 HG23 0.04 0.00 -0.05 -0.04 1.22 1.17 1jxfA23 PHE 73 H 0.19 0.65 0.18 -0.55 8.34 8.79 1jxfA23 PHE 73 HA -0.17 0.15 0.77 -0.75 4.62 4.62 1jxfA23 PHE 73 HB2 -0.06 0.25 -0.02 -0.04 3.15 3.27 1jxfA23 PHE 73 HB3 -0.05 0.02 0.15 -0.04 3.06 3.13 1jxfA23 PHE 73 HD2 -0.13 -0.07 -0.57 -0.04 7.28 6.48 1jxfA23 PHE 73 HE2 -0.04 0.02 -0.20 -0.04 7.38 7.12 1jxfA23 PHE 73 HZ 0.09 0.01 -0.19 -0.04 7.32 7.19 1jxfA23 THR 74 H 0.05 0.15 -0.36 -0.55 8.28 7.58 1jxfA23 THR 74 HA 0.05 0.07 0.55 -0.75 4.39 4.30 1jxfA23 THR 74 HB 0.03 0.03 -0.03 -0.04 4.32 4.31 1jxfA23 THR 74 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 1jxfA23 GLU 75 H 0.04 0.03 0.02 -0.55 8.60 8.14 1jxfA23 GLU 75 HA 0.02 0.16 0.42 -0.75 4.29 4.14 1jxfA23 GLU 75 HB2 0.04 -0.07 0.09 -0.04 2.09 2.10 1jxfA23 GLU 75 HB3 0.02 -0.03 -0.11 -0.04 1.99 1.83 1jxfA23 GLU 75 HG2 -0.01 -0.05 -0.03 -0.04 2.34 2.21 1jxfA23 GLU 75 HG3 -0.00 0.13 0.02 -0.04 2.34 2.44 1jxfA23 PRO 76 HA 0.01 0.04 0.40 -0.51 4.44 4.38 1jxfA23 PRO 76 HB2 -0.00 0.07 0.07 -0.04 2.28 2.38 1jxfA23 PRO 76 HB3 0.01 -0.09 -0.03 -0.04 2.02 1.87 1jxfA23 PRO 76 HG2 -0.00 0.02 0.14 -0.04 2.03 2.14 1jxfA23 PRO 76 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 1jxfA23 PRO 76 HD2 -0.00 0.03 0.17 -0.04 3.68 3.84 1jxfA23 PRO 76 HD3 0.01 0.22 0.26 -0.04 3.65 4.10 1jxfA23 GLY 77 H 0.00 0.17 0.16 -0.55 8.43 8.21 1jxfA23 GLY 77 HA2 -0.08 0.18 0.58 -0.51 4.01 4.19 1jxfA23 GLY 77 HA3 -0.17 -0.09 0.22 -0.51 4.01 3.47 1jxfA23 THR 78 H -0.27 0.13 -0.03 -0.55 8.28 7.56 1jxfA23 THR 78 HA -0.01 0.26 0.88 -0.75 4.39 4.77 1jxfA23 THR 78 HB -0.07 -0.03 0.12 -0.04 4.32 4.30 1jxfA23 THR 78 HG23 0.02 0.04 -0.02 -0.04 1.22 1.22 1jxfA23 TYR 79 H 0.17 0.22 0.01 -0.55 8.29 8.14 1jxfA23 TYR 79 HA -0.14 0.04 0.72 -0.75 4.56 4.42 1jxfA23 TYR 79 HB2 -0.61 0.01 -0.00 -0.04 3.06 2.42 1jxfA23 TYR 79 HB3 -1.83 0.03 -0.17 -0.04 2.98 0.97 1jxfA23 TYR 79 HD2 -0.58 0.03 -0.19 -0.04 7.15 6.37 1jxfA23 TYR 79 HE2 -0.29 0.05 -0.22 -0.04 6.85 6.35 1jxfA23 THR 80 H 0.25 0.18 0.11 -0.55 8.28 8.27 1jxfA23 THR 80 HA 0.28 0.21 1.05 -0.75 4.39 5.18 1jxfA23 THR 80 HB 0.09 0.04 0.23 -0.04 4.32 4.64 1jxfA23 THR 80 HG23 0.05 0.04 0.01 -0.04 1.22 1.29 1jxfA23 TYR 81 H -0.06 0.31 0.10 -0.55 8.29 8.08 1jxfA23 TYR 81 HA -0.71 0.36 1.09 -0.75 4.56 4.54 1jxfA23 TYR 81 HB2 -0.96 -0.03 -0.23 -0.04 3.06 1.80 1jxfA23 TYR 81 HB3 -2.65 -0.05 -0.30 -0.04 2.98 -0.06 1jxfA23 TYR 81 HD2 -0.14 0.00 -0.23 -0.04 7.15 6.75 1jxfA23 TYR 81 HE2 0.13 0.02 -0.27 -0.04 6.85 6.70 1jxfA23 TYR 82 H -0.63 0.41 0.30 -0.55 8.29 7.82 1jxfA23 TYR 82 HA -0.13 0.15 0.83 -0.75 4.56 4.66 1jxfA23 TYR 82 HB2 0.08 0.10 0.20 -0.04 3.06 3.40 1jxfA23 TYR 82 HB3 -0.08 0.04 0.04 -0.04 2.98 2.93 1jxfA23 TYR 82 HD2 0.01 -0.02 -0.37 -0.04 7.15 6.73 1jxfA23 TYR 82 HE2 0.02 -0.03 -0.07 -0.04 6.85 6.73 1jxfA23 CYS 83 H 0.46 0.48 0.09 -0.55 8.50 8.98 1jxfA23 CYS 83 HA 0.30 0.17 0.79 -0.75 4.58 5.08 1jxfA23 CYS 83 HB2 0.42 0.21 0.14 -0.04 2.97 3.69 1jxfA23 CYS 83 HB3 0.15 -0.28 0.01 -0.04 2.97 2.81 1jxfA23 GLU 84 H 0.15 0.12 0.12 -0.55 8.60 8.45 1jxfA23 GLU 84 HA 0.08 0.05 0.26 -0.75 4.29 3.93 1jxfA23 GLU 84 HB2 0.06 -0.06 0.14 -0.04 2.09 2.19 1jxfA23 GLU 84 HB3 0.01 0.05 -0.04 -0.04 1.99 1.96 1jxfA23 GLU 84 HG2 0.07 0.02 0.03 -0.04 2.34 2.42 1jxfA23 GLU 84 HG3 0.10 -0.02 0.03 -0.04 2.34 2.40 1jxfA23 PRO 85 HA -0.12 0.13 0.57 -0.51 4.44 4.51 1jxfA23 PRO 85 HB2 -0.45 0.06 -0.01 -0.04 2.28 1.83 1jxfA23 PRO 85 HB3 -0.18 0.04 0.06 -0.04 2.02 1.91 1jxfA23 PRO 85 HG2 -1.02 0.07 0.05 -0.04 2.03 1.09 1jxfA23 PRO 85 HG3 -0.22 0.09 0.03 -0.04 2.03 1.89 1jxfA23 PRO 85 HD2 -0.12 -0.07 -0.25 -0.04 3.68 3.20 1jxfA23 PRO 85 HD3 -0.05 0.07 0.08 -0.04 3.65 3.71 1jxfA23 HIS 86 H -0.65 0.09 -0.11 -0.55 8.41 7.19 1jxfA23 HIS 86 HA 0.02 0.10 0.66 -0.75 4.63 4.66 1jxfA23 HIS 86 HB2 0.07 0.06 0.32 -0.04 3.26 3.67 1jxfA23 HIS 86 HB3 0.04 -0.02 0.17 -0.04 3.20 3.34 1jxfA23 HIS 86 HD2 0.01 0.02 -0.04 -0.04 6.97 6.92 1jxfA23 HIS 86 HE1 -0.06 0.19 0.07 -0.04 7.75 7.90 1jxfA23 ARG 87 H -0.05 0.39 -0.70 -0.55 8.46 7.55 1jxfA23 ARG 87 HA -0.04 0.03 0.58 -0.75 4.34 4.16 1jxfA23 ARG 87 HB2 -0.28 0.16 -0.07 -0.04 1.90 1.68 1jxfA23 ARG 87 HB3 -0.22 -0.05 0.09 -0.04 1.80 1.57 1jxfA23 ARG 87 HG2 -0.75 -0.02 -0.17 -0.04 1.67 0.69 1jxfA23 ARG 87 HG3 -2.12 -0.06 -0.11 -0.04 1.67 -0.66 1jxfA23 ARG 87 HD2 -0.33 0.03 -0.04 -0.04 3.22 2.84 1jxfA23 ARG 87 HD3 -0.28 -0.02 -0.15 -0.04 3.22 2.74 1jxfA23 GLY 88 H -0.07 0.20 0.02 -0.55 8.43 8.04 1jxfA23 GLY 88 HA2 -0.03 0.22 0.75 -0.51 4.01 4.43 1jxfA23 GLY 88 HA3 -0.05 0.04 0.32 -0.51 4.01 3.81 1jxfA23 ALA 89 H 0.04 0.10 -0.52 -0.55 8.40 7.48 1jxfA23 ALA 89 HA 0.03 0.23 0.80 -0.75 4.34 4.63 1jxfA23 ALA 89 HB3 0.08 -0.01 0.05 -0.04 1.41 1.49 1jxfA23 GLY 90 H 0.06 0.10 -0.17 -0.55 8.43 7.88 1jxfA23 GLY 90 HA2 0.04 0.05 0.23 -0.51 4.01 3.81 1jxfA23 GLY 90 HA3 0.04 0.19 0.71 -0.51 4.01 4.44 1jxfA23 MET 91 H 0.10 0.03 0.02 -0.55 8.47 8.07 1jxfA23 MET 91 HA 0.14 0.11 0.77 -0.75 4.52 4.78 1jxfA23 MET 91 HB2 -0.01 0.08 0.16 -0.04 2.15 2.33 1jxfA23 MET 91 HB3 0.12 0.00 0.31 -0.04 2.03 2.42 1jxfA23 MET 91 HG2 -0.07 0.04 -0.21 -0.04 2.63 2.35 1jxfA23 MET 91 HG3 -0.25 0.02 -0.12 -0.04 2.56 2.18 1jxfA23 MET 91 HE3 -0.72 -0.01 -0.18 -0.04 2.10 1.14 1jxfA23 VAL 92 H 0.23 0.35 0.36 -0.55 8.24 8.64 1jxfA23 VAL 92 HA 0.04 0.10 0.86 -0.75 4.13 4.37 1jxfA23 VAL 92 HB 0.03 -0.01 -0.04 -0.04 2.12 2.05 1jxfA23 VAL 92 HG13 -0.07 0.04 0.05 -0.04 0.97 0.95 1jxfA23 VAL 92 HG23 0.12 -0.07 -0.26 -0.04 0.95 0.69 1jxfA23 GLY 93 H -0.83 0.43 0.35 -0.55 8.43 7.84 1jxfA23 GLY 93 HA2 -0.26 0.22 0.99 -0.51 4.01 4.45 1jxfA23 GLY 93 HA3 -1.15 -0.01 0.35 -0.51 4.01 2.69 1jxfA23 LYS 94 H 0.05 0.73 0.40 -0.55 8.42 9.04 1jxfA23 LYS 94 HA 0.12 0.14 1.05 -0.75 4.32 4.88 1jxfA23 LYS 94 HB2 0.03 -0.03 -0.09 -0.04 1.87 1.74 1jxfA23 LYS 94 HB3 0.08 -0.04 0.06 -0.04 1.79 1.84 1jxfA23 LYS 94 HG2 0.07 -0.01 -0.06 -0.04 1.46 1.41 1jxfA23 LYS 94 HG3 0.09 0.04 0.10 -0.04 1.46 1.64 1jxfA23 LYS 94 HD2 0.04 0.01 -0.02 -0.04 1.69 1.67 1jxfA23 LYS 94 HD3 0.03 -0.02 -0.07 -0.04 1.68 1.58 1jxfA23 LYS 94 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.93 1jxfA23 LYS 94 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 1jxfA23 VAL 95 H 0.30 0.53 0.31 -0.55 8.24 8.83 1jxfA23 VAL 95 HA 0.28 0.30 1.12 -0.75 4.13 5.08 1jxfA23 VAL 95 HB 0.39 0.06 0.14 -0.04 2.12 2.67 1jxfA23 VAL 95 HG13 0.17 -0.00 -0.14 -0.04 0.97 0.96 1jxfA23 VAL 95 HG23 0.75 0.01 -0.23 -0.04 0.95 1.44 1jxfA23 VAL 96 H 0.17 0.56 0.41 -0.55 8.24 8.83 1jxfA23 VAL 96 HA 0.05 0.22 1.03 -0.75 4.13 4.68 1jxfA23 VAL 96 HB 0.08 -0.02 0.01 -0.04 2.12 2.15 1jxfA23 VAL 96 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.85 1jxfA23 VAL 96 HG23 0.05 0.04 -0.13 -0.04 0.95 0.88 1jxfA23 VAL 97 H 0.01 0.49 0.29 -0.55 8.24 8.49 1jxfA23 VAL 97 HA 0.11 0.26 0.97 -0.75 4.13 4.72 1jxfA23 VAL 97 HB -0.03 -0.23 0.09 -0.04 2.12 1.91 1jxfA23 VAL 97 HG13 0.07 0.02 -0.23 -0.04 0.97 0.78 1jxfA23 VAL 97 HG23 -0.34 0.02 -0.26 -0.04 0.95 0.32 1jxfA23 ASP 98 H 0.06 0.57 0.01 -0.55 8.40 8.50 1jxfA23 ASP 98 HA 0.02 0.25 0.77 -0.75 4.63 4.92 1jxfA23 ASP 98 HB2 0.03 0.11 -0.03 -0.04 2.71 2.78 1jxfA23 ASP 98 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70