============================================================================= 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 4.583 -1.342 2.688 -99.200 -91.000 TRP 31 1.040 0.518 1.454 -2.623 -99.200 -91.000 TRP6 31 1.020 -1.826 1.479 -2.496 -99.200 -91.000 HIS 39 0.900 8.195 -5.532 -1.742 -99.200 -91.000 PHE 43 1.000 -4.849 0.097 2.602 -99.200 -91.000 HIS 58 0.900 -3.092 -2.338 -3.926 -99.200 -91.000 PHE 63 1.000 6.351 -12.909 -9.143 -99.200 -91.000 PHE 69 1.000 -0.243 -3.925 -7.364 -99.200 -91.000 PHE 73 1.000 -6.102 5.958 0.034 -99.200 -91.000 TYR 79 0.840 -9.607 2.497 4.117 -99.200 -91.000 TYR 81 0.840 0.110 1.250 2.603 -99.200 -91.000 TYR 82 0.840 -0.594 -6.021 6.701 -99.200 -91.000 HIS 86 0.900 8.302 -7.179 3.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA14 ALA 1 H -0.04 0.00 -0.08 -0.55 8.40 7.73 1jxfA14 ALA 1 HA -0.04 -0.06 0.22 -0.75 4.34 3.71 1jxfA14 ALA 1 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.39 1jxfA14 ASN 2 H -0.07 0.24 0.13 -0.55 8.53 8.28 1jxfA14 ASN 2 HA -0.10 0.17 0.83 -0.75 4.76 4.91 1jxfA14 ASN 2 HB2 -0.13 0.01 -0.13 -0.04 2.88 2.59 1jxfA14 ASN 2 HB3 -0.18 0.18 0.02 -0.04 2.79 2.77 1jxfA14 ASN 2 HD21 -0.07 0.03 -0.17 -0.04 7.03 6.78 1jxfA14 ASN 2 HD22 -0.06 0.02 -0.17 -0.04 7.74 7.49 1jxfA14 ALA 3 H -0.24 0.37 0.34 -0.55 8.40 8.32 1jxfA14 ALA 3 HA -0.13 0.13 0.70 -0.75 4.34 4.28 1jxfA14 ALA 3 HB3 -0.24 0.01 0.05 -0.04 1.41 1.20 1jxfA14 THR 4 H -0.13 0.18 0.24 -0.55 8.28 8.03 1jxfA14 THR 4 HA -0.21 0.31 1.02 -0.75 4.39 4.76 1jxfA14 THR 4 HB -0.07 -0.03 0.09 -0.04 4.32 4.27 1jxfA14 THR 4 HG23 -0.05 -0.01 -0.14 -0.04 1.22 0.98 1jxfA14 VAL 5 H -0.18 0.44 0.26 -0.55 8.24 8.21 1jxfA14 VAL 5 HA -0.01 0.18 1.08 -0.75 4.13 4.62 1jxfA14 VAL 5 HB -0.72 -0.09 0.04 -0.04 2.12 1.31 1jxfA14 VAL 5 HG13 0.42 0.05 -0.34 -0.04 0.97 1.06 1jxfA14 VAL 5 HG23 -0.37 0.06 -0.37 -0.04 0.95 0.23 1jxfA14 LYS 6 H 0.07 0.40 0.24 -0.55 8.42 8.58 1jxfA14 LYS 6 HA 0.09 0.23 1.04 -0.75 4.32 4.92 1jxfA14 LYS 6 HB2 0.04 0.10 -0.08 -0.04 1.87 1.89 1jxfA14 LYS 6 HB3 0.03 -0.04 -0.04 -0.04 1.79 1.70 1jxfA14 LYS 6 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.41 1jxfA14 LYS 6 HG3 0.06 0.03 0.17 -0.04 1.46 1.67 1jxfA14 LYS 6 HD2 0.04 -0.10 -0.12 -0.04 1.69 1.46 1jxfA14 LYS 6 HD3 0.03 0.13 -0.19 -0.04 1.68 1.61 1jxfA14 LYS 6 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 1jxfA14 LYS 6 HE3 0.02 0.03 -0.05 -0.04 2.99 2.95 1jxfA14 MET 7 H 0.10 0.62 0.19 -0.55 8.47 8.83 1jxfA14 MET 7 HA -0.17 0.13 0.82 -0.75 4.52 4.55 1jxfA14 MET 7 HB2 0.03 -0.05 0.15 -0.04 2.15 2.23 1jxfA14 MET 7 HB3 -0.40 0.00 0.07 -0.04 2.03 1.66 1jxfA14 MET 7 HG2 -0.06 0.01 -0.21 -0.04 2.63 2.33 1jxfA14 MET 7 HG3 0.28 -0.03 -0.17 -0.04 2.56 2.60 1jxfA14 MET 7 HE3 0.15 0.03 -0.16 -0.04 2.10 2.07 1jxfA14 GLY 8 H -0.02 0.36 0.00 -0.55 8.43 8.22 1jxfA14 GLY 8 HA2 0.02 -0.01 0.68 -0.51 4.01 4.19 1jxfA14 GLY 8 HA3 0.06 0.07 0.95 -0.51 4.01 4.58 1jxfA14 SER 9 H 0.03 0.19 0.23 -0.55 8.46 8.36 1jxfA14 SER 9 HA 0.03 0.07 0.32 -0.75 4.49 4.15 1jxfA14 SER 9 HB2 0.02 0.04 0.01 -0.04 3.95 3.98 1jxfA14 SER 9 HB3 0.03 0.06 0.11 -0.04 3.93 4.09 1jxfA14 ASP 10 H 0.02 0.13 0.09 -0.55 8.40 8.09 1jxfA14 ASP 10 HA 0.01 0.18 0.46 -0.75 4.63 4.53 1jxfA14 ASP 10 HB2 0.01 -0.02 0.15 -0.04 2.71 2.82 1jxfA14 ASP 10 HB3 0.01 -0.01 0.24 -0.04 2.70 2.90 1jxfA14 SER 11 H 0.01 0.58 -0.18 -0.55 8.46 8.33 1jxfA14 SER 11 HA 0.01 0.16 0.58 -0.75 4.49 4.48 1jxfA14 SER 11 HB2 0.01 -0.13 -0.33 -0.04 3.95 3.46 1jxfA14 SER 11 HB3 0.01 0.02 -0.16 -0.04 3.93 3.76 1jxfA14 GLY 12 H 0.01 0.00 0.03 -0.55 8.43 7.94 1jxfA14 GLY 12 HA2 0.01 0.01 0.23 -0.51 4.01 3.75 1jxfA14 GLY 12 HA3 0.00 0.19 0.69 -0.51 4.01 4.38 1jxfA14 ALA 13 H 0.03 0.19 0.12 -0.55 8.40 8.19 1jxfA14 ALA 13 HA 0.02 0.22 0.85 -0.75 4.34 4.68 1jxfA14 ALA 13 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1jxfA14 LEU 14 H 0.05 0.20 0.07 -0.55 8.37 8.15 1jxfA14 LEU 14 HA 0.13 0.12 0.55 -0.75 4.35 4.39 1jxfA14 LEU 14 HB2 0.27 0.05 0.04 -0.04 1.64 1.96 1jxfA14 LEU 14 HB3 0.15 0.05 0.10 -0.04 1.64 1.90 1jxfA14 LEU 14 HG 0.05 -0.08 0.19 -0.04 1.64 1.75 1jxfA14 LEU 14 HD13 0.14 0.01 0.01 -0.04 0.93 1.05 1jxfA14 LEU 14 HD23 -0.10 0.01 0.06 -0.04 0.89 0.82 1jxfA14 VAL 15 H -0.01 0.26 0.32 -0.55 8.24 8.26 1jxfA14 VAL 15 HA 0.08 0.22 0.75 -0.75 4.13 4.43 1jxfA14 VAL 15 HB 0.06 0.05 -0.01 -0.04 2.12 2.19 1jxfA14 VAL 15 HG13 0.06 0.02 -0.15 -0.04 0.97 0.86 1jxfA14 VAL 15 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 1jxfA14 PHE 16 H 0.22 0.22 0.22 -0.55 8.34 8.45 1jxfA14 PHE 16 HA 0.07 0.12 0.77 -0.75 4.62 4.82 1jxfA14 PHE 16 HB2 -0.04 -0.17 0.30 -0.04 3.15 3.21 1jxfA14 PHE 16 HB3 -0.01 0.17 0.02 -0.04 3.06 3.19 1jxfA14 PHE 16 HD2 0.09 -0.09 -0.22 -0.04 7.28 7.02 1jxfA14 PHE 16 HE2 -0.00 -0.02 -0.22 -0.04 7.38 7.10 1jxfA14 PHE 16 HZ -0.14 0.08 -0.56 -0.04 7.32 6.66 1jxfA14 GLU 17 H 0.17 0.53 0.18 -0.55 8.60 8.93 1jxfA14 GLU 17 HA 0.16 -0.09 0.66 -0.75 4.29 4.27 1jxfA14 GLU 17 HB2 0.08 -0.01 -0.17 -0.04 2.09 1.94 1jxfA14 GLU 17 HB3 0.07 0.01 -0.01 -0.04 1.99 2.02 1jxfA14 GLU 17 HG2 0.06 0.02 0.09 -0.04 2.34 2.47 1jxfA14 GLU 17 HG3 0.09 -0.15 0.26 -0.04 2.34 2.50 1jxfA14 PRO 18 HA 0.10 0.00 0.48 -0.51 4.44 4.51 1jxfA14 PRO 18 HB2 0.08 0.18 -0.02 -0.04 2.28 2.48 1jxfA14 PRO 18 HB3 0.06 0.01 0.15 -0.04 2.02 2.20 1jxfA14 PRO 18 HG2 0.06 -0.01 0.03 -0.04 2.03 2.07 1jxfA14 PRO 18 HG3 0.02 0.04 0.17 -0.04 2.03 2.23 1jxfA14 PRO 18 HD2 0.07 0.04 0.30 -0.04 3.68 4.05 1jxfA14 PRO 18 HD3 0.03 0.16 0.50 -0.04 3.65 4.30 1jxfA14 SER 19 H 0.10 0.13 0.25 -0.55 8.46 8.39 1jxfA14 SER 19 HA 0.12 0.19 0.36 -0.75 4.49 4.41 1jxfA14 SER 19 HB2 0.08 0.11 0.25 -0.04 3.95 4.34 1jxfA14 SER 19 HB3 0.06 -0.07 0.16 -0.04 3.93 4.04 1jxfA14 THR 20 H 0.09 0.03 -0.43 -0.55 8.28 7.43 1jxfA14 THR 20 HA 0.13 0.36 0.94 -0.75 4.39 5.06 1jxfA14 THR 20 HB 0.06 -0.05 0.03 -0.04 4.32 4.32 1jxfA14 THR 20 HG23 0.07 0.04 -0.03 -0.04 1.22 1.26 1jxfA14 VAL 21 H 0.19 0.47 0.23 -0.55 8.24 8.58 1jxfA14 VAL 21 HA 0.08 0.15 0.98 -0.75 4.13 4.58 1jxfA14 VAL 21 HB 0.04 -0.01 0.02 -0.04 2.12 2.13 1jxfA14 VAL 21 HG13 0.16 0.01 -0.32 -0.04 0.97 0.78 1jxfA14 VAL 21 HG23 0.23 -0.02 -0.13 -0.04 0.95 0.99 1jxfA14 THR 22 H 0.06 0.21 0.10 -0.55 8.28 8.11 1jxfA14 THR 22 HA 0.12 0.27 1.01 -0.75 4.39 5.04 1jxfA14 THR 22 HB 0.05 -0.05 0.10 -0.04 4.32 4.38 1jxfA14 THR 22 HG23 0.05 0.03 -0.07 -0.04 1.22 1.19 1jxfA14 ILE 23 H 0.16 0.22 0.12 -0.55 8.25 8.19 1jxfA14 ILE 23 HA 0.04 0.21 0.94 -0.75 4.18 4.62 1jxfA14 ILE 23 HB 0.00 -0.08 0.15 -0.04 1.89 1.92 1jxfA14 ILE 23 HG12 0.08 -0.05 -0.14 -0.04 1.49 1.35 1jxfA14 ILE 23 HG13 0.34 -0.01 -0.06 -0.04 1.21 1.44 1jxfA14 ILE 23 HG23 -0.05 0.02 -0.19 -0.04 0.93 0.67 1jxfA14 ILE 23 HD13 0.05 0.00 -0.15 -0.04 0.88 0.73 1jxfA14 LYS 24 H 0.03 0.10 0.15 -0.55 8.42 8.14 1jxfA14 LYS 24 HA 0.04 0.10 0.61 -0.75 4.32 4.32 1jxfA14 LYS 24 HB2 0.02 0.00 0.07 -0.04 1.87 1.92 1jxfA14 LYS 24 HB3 0.02 0.03 0.18 -0.04 1.79 1.99 1jxfA14 LYS 24 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1jxfA14 LYS 24 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 1jxfA14 LYS 24 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1jxfA14 LYS 24 HD3 0.02 0.02 0.06 -0.04 1.68 1.73 1jxfA14 LYS 24 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1jxfA14 LYS 24 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1jxfA14 ALA 25 H 0.04 0.18 0.22 -0.55 8.40 8.30 1jxfA14 ALA 25 HA 0.08 0.36 0.87 -0.75 4.34 4.90 1jxfA14 ALA 25 HB3 0.03 0.00 0.14 -0.04 1.41 1.54 1jxfA14 GLY 26 H 0.08 0.65 0.22 -0.55 8.43 8.83 1jxfA14 GLY 26 HA2 0.04 -0.09 0.33 -0.51 4.01 3.77 1jxfA14 GLY 26 HA3 0.02 0.17 0.77 -0.51 4.01 4.46 1jxfA14 GLU 27 H 0.04 0.11 -0.53 -0.55 8.60 7.68 1jxfA14 GLU 27 HA -0.02 0.13 0.46 -0.75 4.29 4.11 1jxfA14 GLU 27 HB2 -0.00 -0.05 -0.04 -0.04 2.09 1.96 1jxfA14 GLU 27 HB3 -0.04 0.04 0.00 -0.04 1.99 1.95 1jxfA14 GLU 27 HG2 -0.08 0.05 0.21 -0.04 2.34 2.49 1jxfA14 GLU 27 HG3 -0.05 -0.02 0.20 -0.04 2.34 2.42 1jxfA14 GLU 28 H -0.11 0.20 0.23 -0.55 8.60 8.37 1jxfA14 GLU 28 HA -0.20 0.16 1.09 -0.75 4.29 4.59 1jxfA14 GLU 28 HB2 -0.10 0.03 0.07 -0.04 2.09 2.05 1jxfA14 GLU 28 HB3 -0.06 -0.00 -0.09 -0.04 1.99 1.79 1jxfA14 GLU 28 HG2 -0.13 -0.08 -0.07 -0.04 2.34 2.02 1jxfA14 GLU 28 HG3 -0.12 0.09 -0.18 -0.04 2.34 2.09 1jxfA14 VAL 29 H -0.40 0.36 0.35 -0.55 8.24 7.99 1jxfA14 VAL 29 HA -0.48 0.09 1.04 -0.75 4.13 4.03 1jxfA14 VAL 29 HB -1.19 0.00 -0.01 -0.04 2.12 0.89 1jxfA14 VAL 29 HG13 -1.19 0.00 -0.28 -0.04 0.97 -0.54 1jxfA14 VAL 29 HG23 -1.22 0.01 -0.16 -0.04 0.95 -0.46 1jxfA14 LYS 30 H -0.48 0.64 0.28 -0.55 8.42 8.30 1jxfA14 LYS 30 HA -0.11 0.38 1.11 -0.75 4.32 4.95 1jxfA14 LYS 30 HB2 -0.13 -0.08 -0.15 -0.04 1.87 1.47 1jxfA14 LYS 30 HB3 -0.14 -0.04 0.06 -0.04 1.79 1.64 1jxfA14 LYS 30 HG2 0.01 0.12 0.20 -0.04 1.46 1.74 1jxfA14 LYS 30 HG3 -0.03 -0.05 -0.00 -0.04 1.46 1.34 1jxfA14 LYS 30 HD2 -0.05 -0.06 -0.14 -0.04 1.69 1.40 1jxfA14 LYS 30 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1jxfA14 LYS 30 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.85 1jxfA14 LYS 30 HE3 -0.06 -0.03 -0.09 -0.04 2.99 2.77 1jxfA14 TRP 31 H 0.27 0.54 0.32 -0.55 7.97 8.55 1jxfA14 TRP 31 HA 0.03 0.32 1.08 -0.75 4.62 5.30 1jxfA14 TRP 31 HB2 0.22 -0.16 0.07 -0.04 3.23 3.32 1jxfA14 TRP 31 HB3 0.16 0.02 0.03 -0.04 3.23 3.40 1jxfA14 TRP 31 HD1 0.14 0.04 -0.18 -0.04 7.22 7.17 1jxfA14 TRP 31 HE1 -0.29 0.02 -0.25 -0.04 10.20 9.64 1jxfA14 TRP 31 HE3 0.00 -0.04 -0.61 -0.04 7.59 6.90 1jxfA14 TRP 31 HZ2 -0.84 -0.01 -0.23 -0.04 7.44 6.32 1jxfA14 TRP 31 HZ3 0.01 -0.01 -0.62 -0.04 7.13 6.48 1jxfA14 TRP 31 HH2 0.47 0.03 -0.19 -0.04 7.19 7.46 1jxfA14 VAL 32 H 0.25 0.53 0.38 -0.55 8.24 8.86 1jxfA14 VAL 32 HA 0.04 0.08 0.81 -0.75 4.13 4.31 1jxfA14 VAL 32 HB 0.05 -0.04 -0.03 -0.04 2.12 2.05 1jxfA14 VAL 32 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1jxfA14 VAL 32 HG23 0.00 0.00 -0.21 -0.04 0.95 0.70 1jxfA14 ASN 33 H 0.00 0.24 0.16 -0.55 8.53 8.38 1jxfA14 ASN 33 HA 0.09 0.10 0.55 -0.75 4.76 4.75 1jxfA14 ASN 33 HB2 0.02 0.09 0.17 -0.04 2.88 3.12 1jxfA14 ASN 33 HB3 0.00 -0.10 0.05 -0.04 2.79 2.69 1jxfA14 ASN 33 HD21 0.01 -0.06 -0.21 -0.04 7.03 6.73 1jxfA14 ASN 33 HD22 -0.02 0.01 -0.24 -0.04 7.74 7.46 1jxfA14 ASN 34 H 0.09 0.22 0.05 -0.55 8.53 8.34 1jxfA14 ASN 34 HA 0.02 0.15 0.83 -0.75 4.76 5.01 1jxfA14 ASN 34 HB2 0.06 0.05 0.08 -0.04 2.88 3.03 1jxfA14 ASN 34 HB3 0.03 -0.07 0.00 -0.04 2.79 2.71 1jxfA14 ASN 34 HD21 0.02 -0.10 -0.09 -0.04 7.03 6.81 1jxfA14 ASN 34 HD22 0.02 -0.14 -0.13 -0.04 7.74 7.45 1jxfA14 LYS 35 H 0.06 0.28 0.18 -0.55 8.42 8.38 1jxfA14 LYS 35 HA -0.05 0.18 0.75 -0.75 4.32 4.44 1jxfA14 LYS 35 HB2 0.00 -0.06 -0.07 -0.04 1.87 1.70 1jxfA14 LYS 35 HB3 -0.03 -0.06 0.10 -0.04 1.79 1.75 1jxfA14 LYS 35 HG2 -0.01 0.14 -0.54 -0.04 1.46 1.01 1jxfA14 LYS 35 HG3 -0.01 0.05 -0.13 -0.04 1.46 1.32 1jxfA14 LYS 35 HD2 -0.04 -0.07 0.08 -0.04 1.69 1.61 1jxfA14 LYS 35 HD3 -0.05 0.05 0.11 -0.04 1.68 1.76 1jxfA14 LYS 35 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1jxfA14 LYS 35 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1jxfA14 LEU 36 H -0.10 0.15 0.13 -0.55 8.37 8.00 1jxfA14 LEU 36 HA -0.14 0.06 0.34 -0.75 4.35 3.85 1jxfA14 LEU 36 HB2 0.17 0.23 0.02 -0.04 1.64 2.02 1jxfA14 LEU 36 HB3 -0.02 0.04 0.20 -0.04 1.64 1.81 1jxfA14 LEU 36 HG 0.02 -0.14 -0.06 -0.04 1.64 1.42 1jxfA14 LEU 36 HD13 -0.05 0.03 0.02 -0.04 0.93 0.89 1jxfA14 LEU 36 HD23 0.02 0.04 -0.59 -0.04 0.89 0.32 1jxfA14 SER 37 H -0.25 -0.06 -0.10 -0.55 8.46 7.50 1jxfA14 SER 37 HA -0.61 0.12 0.15 -0.75 4.49 3.40 1jxfA14 SER 37 HB2 -0.17 -0.04 0.09 -0.04 3.95 3.79 1jxfA14 SER 37 HB3 -0.21 -0.10 -0.01 -0.04 3.93 3.57 1jxfA14 PRO 38 HA -0.11 0.29 0.45 -0.51 4.44 4.56 1jxfA14 PRO 38 HB2 0.20 -0.06 0.01 -0.04 2.28 2.38 1jxfA14 PRO 38 HB3 0.25 0.05 0.01 -0.04 2.02 2.28 1jxfA14 PRO 38 HG2 0.12 -0.00 0.03 -0.04 2.03 2.14 1jxfA14 PRO 38 HG3 0.16 0.04 0.04 -0.04 2.03 2.22 1jxfA14 PRO 38 HD2 -0.03 0.09 0.23 -0.04 3.68 3.92 1jxfA14 PRO 38 HD3 -0.15 0.12 0.27 -0.04 3.65 3.85 1jxfA14 HIS 39 H 0.18 -0.02 0.17 -0.55 8.41 8.19 1jxfA14 HIS 39 HA 0.10 0.14 0.89 -0.75 4.63 5.01 1jxfA14 HIS 39 HB2 0.05 -0.10 0.07 -0.04 3.26 3.24 1jxfA14 HIS 39 HB3 0.01 0.01 0.03 -0.04 3.20 3.21 1jxfA14 HIS 39 HD2 -0.01 0.05 0.03 -0.04 6.97 7.00 1jxfA14 HIS 39 HE1 0.19 -0.11 0.07 -0.04 7.75 7.85 1jxfA14 ASN 40 H 0.15 0.05 0.12 -0.55 8.53 8.30 1jxfA14 ASN 40 HA 0.04 0.40 1.00 -0.75 4.76 5.44 1jxfA14 ASN 40 HB2 -0.11 -0.00 -0.04 -0.04 2.88 2.69 1jxfA14 ASN 40 HB3 0.01 0.07 -0.29 -0.04 2.79 2.55 1jxfA14 ASN 40 HD21 0.05 0.06 -0.18 -0.04 7.03 6.93 1jxfA14 ASN 40 HD22 0.08 -0.01 -0.06 -0.04 7.74 7.71 1jxfA14 ILE 41 H -0.52 0.63 0.32 -0.55 8.25 8.13 1jxfA14 ILE 41 HA -0.36 0.26 0.91 -0.75 4.18 4.23 1jxfA14 ILE 41 HB -2.01 0.05 0.18 -0.04 1.89 0.07 1jxfA14 ILE 41 HG12 -1.69 -0.01 -0.18 -0.04 1.49 -0.43 1jxfA14 ILE 41 HG13 -0.38 0.11 -0.31 -0.04 1.21 0.59 1jxfA14 ILE 41 HG23 -1.51 -0.03 -0.17 -0.04 0.93 -0.82 1jxfA14 ILE 41 HD13 -0.27 0.01 -0.16 -0.04 0.88 0.42 1jxfA14 VAL 42 H -0.32 0.48 0.09 -0.55 8.24 7.94 1jxfA14 VAL 42 HA -0.23 0.13 0.89 -0.75 4.13 4.17 1jxfA14 VAL 42 HB -0.04 0.01 -0.04 -0.04 2.12 2.01 1jxfA14 VAL 42 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 1jxfA14 VAL 42 HG23 0.05 0.04 -0.15 -0.04 0.95 0.85 1jxfA14 PHE 43 H -0.07 0.21 -0.03 -0.55 8.34 7.90 1jxfA14 PHE 43 HA -0.22 0.22 0.50 -0.75 4.62 4.38 1jxfA14 PHE 43 HB2 -0.07 0.10 -0.03 -0.04 3.15 3.11 1jxfA14 PHE 43 HB3 0.03 -0.10 -0.02 -0.04 3.06 2.93 1jxfA14 PHE 43 HD2 0.04 0.18 -0.65 -0.04 7.28 6.81 1jxfA14 PHE 43 HE2 0.46 0.13 -0.50 -0.04 7.38 7.43 1jxfA14 PHE 43 HZ 0.27 0.01 -0.22 -0.04 7.32 7.34 1jxfA14 ALA 44 H -0.31 0.50 0.34 -0.55 8.40 8.38 1jxfA14 ALA 44 HA 0.05 0.01 0.47 -0.75 4.34 4.12 1jxfA14 ALA 44 HB3 0.14 0.02 0.10 -0.04 1.41 1.63 1jxfA14 ALA 45 H 0.06 0.20 0.17 -0.55 8.40 8.28 1jxfA14 ALA 45 HA 0.02 -0.08 0.20 -0.75 4.34 3.72 1jxfA14 ALA 45 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1jxfA14 ASP 46 H -0.02 0.05 0.21 -0.55 8.40 8.10 1jxfA14 ASP 46 HA -0.00 0.18 1.04 -0.75 4.63 5.09 1jxfA14 ASP 46 HB2 0.04 0.13 0.08 -0.04 2.71 2.93 1jxfA14 ASP 46 HB3 0.02 -0.04 0.33 -0.04 2.70 2.97 1jxfA14 GLY 47 H -0.05 0.23 -0.09 -0.55 8.43 7.97 1jxfA14 GLY 47 HA2 -0.07 0.01 0.36 -0.51 4.01 3.80 1jxfA14 GLY 47 HA3 -0.10 0.25 0.89 -0.51 4.01 4.55 1jxfA14 VAL 48 H -0.19 0.04 -0.28 -0.55 8.24 7.27 1jxfA14 VAL 48 HA -0.22 0.25 0.75 -0.75 4.13 4.15 1jxfA14 VAL 48 HB -0.78 -0.02 -0.20 -0.04 2.12 1.08 1jxfA14 VAL 48 HG13 -0.27 -0.02 -0.23 -0.04 0.97 0.42 1jxfA14 VAL 48 HG23 -0.57 0.02 -0.03 -0.04 0.95 0.33 1jxfA14 ASP 49 H -0.09 0.14 0.09 -0.55 8.40 7.99 1jxfA14 ASP 49 HA -0.03 0.19 0.50 -0.75 4.63 4.54 1jxfA14 ASP 49 HB2 0.02 -0.29 0.05 -0.04 2.71 2.45 1jxfA14 ASP 49 HB3 -0.00 0.07 0.11 -0.04 2.70 2.83 1jxfA14 ALA 50 H -0.00 0.23 0.20 -0.55 8.40 8.28 1jxfA14 ALA 50 HA 0.02 0.10 0.42 -0.75 4.34 4.13 1jxfA14 ALA 50 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 1jxfA14 ASP 51 H 0.01 0.11 -0.03 -0.55 8.40 7.95 1jxfA14 ASP 51 HA 0.02 0.13 0.34 -0.75 4.63 4.37 1jxfA14 ASP 51 HB2 0.01 -0.06 0.11 -0.04 2.71 2.74 1jxfA14 ASP 51 HB3 0.02 0.06 -0.08 -0.04 2.70 2.66 1jxfA14 THR 52 H 0.04 0.00 -0.40 -0.55 8.28 7.37 1jxfA14 THR 52 HA 0.04 0.08 0.45 -0.75 4.39 4.20 1jxfA14 THR 52 HB 0.14 0.10 0.12 -0.04 4.32 4.65 1jxfA14 THR 52 HG23 0.15 0.01 -0.01 -0.04 1.22 1.33 1jxfA14 ALA 53 H 0.10 0.65 -0.06 -0.55 8.40 8.54 1jxfA14 ALA 53 HA -0.01 -0.02 0.37 -0.75 4.34 3.93 1jxfA14 ALA 53 HB3 0.12 0.07 0.03 -0.04 1.41 1.59 1jxfA14 ALA 54 H 0.04 0.23 -0.68 -0.55 8.40 7.45 1jxfA14 ALA 54 HA 0.03 0.02 0.47 -0.75 4.34 4.11 1jxfA14 ALA 54 HB3 0.02 -0.02 0.12 -0.04 1.41 1.49 1jxfA14 LYS 55 H 0.03 0.33 0.01 -0.55 8.42 8.23 1jxfA14 LYS 55 HA 0.03 0.15 0.69 -0.75 4.32 4.43 1jxfA14 LYS 55 HB2 0.02 -0.02 0.15 -0.04 1.87 1.97 1jxfA14 LYS 55 HB3 0.02 -0.01 0.18 -0.04 1.79 1.94 1jxfA14 LYS 55 HG2 0.03 0.06 0.07 -0.04 1.46 1.58 1jxfA14 LYS 55 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 1jxfA14 LYS 55 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 1jxfA14 LYS 55 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.64 1jxfA14 LYS 55 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 1jxfA14 LYS 55 HE3 0.02 -0.03 0.01 -0.04 2.99 2.94 1jxfA14 LEU 56 H -0.00 0.62 0.14 -0.55 8.37 8.57 1jxfA14 LEU 56 HA 0.12 -0.10 0.41 -0.75 4.35 4.02 1jxfA14 LEU 56 HB2 -0.27 -0.03 0.05 -0.04 1.64 1.34 1jxfA14 LEU 56 HB3 -0.29 -0.07 -0.00 -0.04 1.64 1.23 1jxfA14 LEU 56 HG -0.29 0.10 -0.01 -0.04 1.64 1.40 1jxfA14 LEU 56 HD13 -1.39 -0.06 -0.04 -0.04 0.93 -0.60 1jxfA14 LEU 56 HD23 -0.02 -0.11 0.11 -0.04 0.89 0.82 1jxfA14 SER 57 H 0.10 0.10 -1.09 -0.55 8.46 7.03 1jxfA14 SER 57 HA -0.01 -0.01 0.63 -0.75 4.49 4.34 1jxfA14 SER 57 HB2 -0.10 -0.14 0.17 -0.04 3.95 3.85 1jxfA14 SER 57 HB3 0.09 0.14 0.17 -0.04 3.93 4.29 1jxfA14 HIS 58 H -0.66 0.60 0.22 -0.55 8.41 8.03 1jxfA14 HIS 58 HA -0.22 0.15 0.82 -0.75 4.63 4.63 1jxfA14 HIS 58 HB2 -0.80 -0.13 0.11 -0.04 3.26 2.41 1jxfA14 HIS 58 HB3 -0.25 0.17 0.05 -0.04 3.20 3.12 1jxfA14 HIS 58 HD2 -0.13 0.30 -0.35 -0.04 6.97 6.75 1jxfA14 HIS 58 HE1 -1.67 -0.04 -0.13 -0.04 7.75 5.87 1jxfA14 LYS 59 H -0.13 0.23 0.02 -0.55 8.42 7.98 1jxfA14 LYS 59 HA -0.18 0.05 0.50 -0.75 4.32 3.93 1jxfA14 LYS 59 HB2 -0.06 0.02 0.15 -0.04 1.87 1.94 1jxfA14 LYS 59 HB3 -0.05 -0.01 0.10 -0.04 1.79 1.79 1jxfA14 LYS 59 HG2 -0.06 -0.01 -0.09 -0.04 1.46 1.26 1jxfA14 LYS 59 HG3 -0.12 0.01 -0.11 -0.04 1.46 1.20 1jxfA14 LYS 59 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.61 1jxfA14 LYS 59 HD3 -0.04 0.03 0.01 -0.04 1.68 1.64 1jxfA14 LYS 59 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1jxfA14 LYS 59 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 1jxfA14 GLY 60 H -0.49 0.50 -0.39 -0.55 8.43 7.51 1jxfA14 GLY 60 HA2 0.01 0.08 0.58 -0.51 4.01 4.17 1jxfA14 GLY 60 HA3 -0.12 0.05 0.20 -0.51 4.01 3.63 1jxfA14 LEU 61 H 0.09 0.17 0.13 -0.55 8.37 8.21 1jxfA14 LEU 61 HA 0.23 0.03 0.48 -0.75 4.35 4.33 1jxfA14 LEU 61 HB2 -0.08 0.01 0.13 -0.04 1.64 1.66 1jxfA14 LEU 61 HB3 0.14 0.01 -0.09 -0.04 1.64 1.66 1jxfA14 LEU 61 HG 0.03 0.02 -0.02 -0.04 1.64 1.63 1jxfA14 LEU 61 HD13 0.23 -0.00 -0.09 -0.04 0.93 1.03 1jxfA14 LEU 61 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1jxfA14 ALA 62 H 0.27 -0.06 0.12 -0.55 8.40 8.18 1jxfA14 ALA 62 HA 0.19 0.14 0.68 -0.75 4.34 4.59 1jxfA14 ALA 62 HB3 0.12 0.08 0.15 -0.04 1.41 1.72 1jxfA14 PHE 63 H 0.29 0.13 0.15 -0.55 8.34 8.35 1jxfA14 PHE 63 HA -0.01 0.21 0.88 -0.75 4.62 4.95 1jxfA14 PHE 63 HB2 0.01 0.01 0.03 -0.04 3.15 3.17 1jxfA14 PHE 63 HB3 0.00 0.02 -0.08 -0.04 3.06 2.96 1jxfA14 PHE 63 HD2 0.02 -0.12 -0.55 -0.04 7.28 6.58 1jxfA14 PHE 63 HE2 0.01 -0.03 -0.08 -0.04 7.38 7.24 1jxfA14 PHE 63 HZ 0.01 0.02 -0.05 -0.04 7.32 7.25 1jxfA14 ALA 64 H 0.14 0.03 0.12 -0.55 8.40 8.14 1jxfA14 ALA 64 HA 0.05 0.16 0.72 -0.75 4.34 4.52 1jxfA14 ALA 64 HB3 0.04 0.03 -0.01 -0.04 1.41 1.43 1jxfA14 ALA 65 H 0.01 0.19 0.09 -0.55 8.40 8.15 1jxfA14 ALA 65 HA -0.00 0.01 0.32 -0.75 4.34 3.92 1jxfA14 ALA 65 HB3 -0.01 0.03 0.12 -0.04 1.41 1.52 1jxfA14 GLY 66 H -0.02 0.00 0.31 -0.55 8.43 8.17 1jxfA14 GLY 66 HA2 -0.02 0.01 0.26 -0.51 4.01 3.75 1jxfA14 GLY 66 HA3 -0.02 0.17 0.82 -0.51 4.01 4.48 1jxfA14 GLU 67 H -0.07 0.04 0.20 -0.55 8.60 8.22 1jxfA14 GLU 67 HA -0.12 0.23 1.07 -0.75 4.29 4.71 1jxfA14 GLU 67 HB2 -0.09 -0.00 0.15 -0.04 2.09 2.11 1jxfA14 GLU 67 HB3 -0.34 0.00 -0.01 -0.04 1.99 1.60 1jxfA14 GLU 67 HG2 -0.06 0.12 0.04 -0.04 2.34 2.40 1jxfA14 GLU 67 HG3 -0.02 -0.03 -0.04 -0.04 2.34 2.21 1jxfA14 SER 68 H -0.15 0.24 0.15 -0.55 8.46 8.15 1jxfA14 SER 68 HA -0.16 0.12 0.99 -0.75 4.49 4.69 1jxfA14 SER 68 HB2 0.00 0.13 0.18 -0.04 3.95 4.22 1jxfA14 SER 68 HB3 -0.03 -0.04 0.13 -0.04 3.93 3.95 1jxfA14 PHE 69 H 0.18 0.07 0.18 -0.55 8.34 8.22 1jxfA14 PHE 69 HA 0.01 0.22 0.89 -0.75 4.62 4.99 1jxfA14 PHE 69 HB2 0.22 -0.05 0.03 -0.04 3.15 3.30 1jxfA14 PHE 69 HB3 -0.63 0.07 0.10 -0.04 3.06 2.56 1jxfA14 PHE 69 HD2 0.05 0.02 -0.03 -0.04 7.28 7.28 1jxfA14 PHE 69 HE2 0.05 0.13 -0.02 -0.04 7.38 7.50 1jxfA14 PHE 69 HZ 0.06 -0.08 -0.32 -0.04 7.32 6.95 1jxfA14 THR 70 H -0.00 0.28 0.21 -0.55 8.28 8.22 1jxfA14 THR 70 HA 0.13 0.33 0.83 -0.75 4.39 4.93 1jxfA14 THR 70 HB 0.03 -0.04 -0.01 -0.04 4.32 4.26 1jxfA14 THR 70 HG23 -0.04 -0.05 0.06 -0.04 1.22 1.15 1jxfA14 SER 71 H 0.01 0.29 0.23 -0.55 8.46 8.44 1jxfA14 SER 71 HA 0.21 0.24 0.85 -0.75 4.49 5.03 1jxfA14 SER 71 HB2 0.87 0.27 -0.08 -0.04 3.95 4.98 1jxfA14 SER 71 HB3 0.73 -0.11 -0.08 -0.04 3.93 4.42 1jxfA14 THR 72 H 0.11 0.21 0.10 -0.55 8.28 8.14 1jxfA14 THR 72 HA 0.06 0.13 0.68 -0.75 4.39 4.51 1jxfA14 THR 72 HB 0.03 0.00 0.16 -0.04 4.32 4.47 1jxfA14 THR 72 HG23 0.03 -0.05 -0.07 -0.04 1.22 1.09 1jxfA14 PHE 73 H 0.18 0.63 0.25 -0.55 8.34 8.85 1jxfA14 PHE 73 HA -0.13 0.15 0.71 -0.75 4.62 4.59 1jxfA14 PHE 73 HB2 -0.04 0.19 -0.05 -0.04 3.15 3.21 1jxfA14 PHE 73 HB3 -0.01 -0.01 0.11 -0.04 3.06 3.11 1jxfA14 PHE 73 HD2 -0.06 -0.07 -0.61 -0.04 7.28 6.51 1jxfA14 PHE 73 HE2 0.10 0.01 -0.20 -0.04 7.38 7.25 1jxfA14 PHE 73 HZ 0.10 0.02 -0.18 -0.04 7.32 7.22 1jxfA14 THR 74 H 0.06 0.16 -0.45 -0.55 8.28 7.50 1jxfA14 THR 74 HA 0.06 -0.06 0.59 -0.75 4.39 4.21 1jxfA14 THR 74 HB 0.03 0.04 0.00 -0.04 4.32 4.36 1jxfA14 THR 74 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 1jxfA14 GLU 75 H 0.05 0.04 0.01 -0.55 8.60 8.16 1jxfA14 GLU 75 HA 0.04 0.14 0.38 -0.75 4.29 4.09 1jxfA14 GLU 75 HB2 0.12 -0.07 0.09 -0.04 2.09 2.20 1jxfA14 GLU 75 HB3 0.05 0.03 -0.11 -0.04 1.99 1.92 1jxfA14 GLU 75 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 1jxfA14 GLU 75 HG3 0.04 -0.06 0.02 -0.04 2.34 2.30 1jxfA14 PRO 76 HA 0.02 -0.01 0.40 -0.51 4.44 4.34 1jxfA14 PRO 76 HB2 -0.01 0.09 0.03 -0.04 2.28 2.35 1jxfA14 PRO 76 HB3 0.02 -0.12 -0.07 -0.04 2.02 1.81 1jxfA14 PRO 76 HG2 -0.00 0.02 0.13 -0.04 2.03 2.13 1jxfA14 PRO 76 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1jxfA14 PRO 76 HD2 0.01 0.02 0.18 -0.04 3.68 3.85 1jxfA14 PRO 76 HD3 0.02 0.22 0.26 -0.04 3.65 4.12 1jxfA14 GLY 77 H -0.05 0.10 0.14 -0.55 8.43 8.07 1jxfA14 GLY 77 HA2 -0.13 0.18 0.52 -0.51 4.01 4.06 1jxfA14 GLY 77 HA3 -0.31 -0.10 0.24 -0.51 4.01 3.34 1jxfA14 THR 78 H -0.44 0.11 -0.09 -0.55 8.28 7.31 1jxfA14 THR 78 HA -0.11 0.28 0.82 -0.75 4.39 4.62 1jxfA14 THR 78 HB -0.12 -0.03 0.13 -0.04 4.32 4.26 1jxfA14 THR 78 HG23 -0.02 0.08 0.04 -0.04 1.22 1.28 1jxfA14 TYR 79 H -0.03 0.14 -0.03 -0.55 8.29 7.81 1jxfA14 TYR 79 HA -0.15 0.04 0.66 -0.75 4.56 4.34 1jxfA14 TYR 79 HB2 -0.65 -0.00 0.00 -0.04 3.06 2.37 1jxfA14 TYR 79 HB3 -1.86 0.04 -0.15 -0.04 2.98 0.97 1jxfA14 TYR 79 HD2 -0.52 0.01 -0.15 -0.04 7.15 6.45 1jxfA14 TYR 79 HE2 -0.24 0.09 -0.15 -0.04 6.85 6.52 1jxfA14 THR 80 H 0.26 0.16 0.09 -0.55 8.28 8.25 1jxfA14 THR 80 HA 0.26 0.29 1.14 -0.75 4.39 5.32 1jxfA14 THR 80 HB 0.08 0.04 0.24 -0.04 4.32 4.65 1jxfA14 THR 80 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 1jxfA14 TYR 81 H -0.04 0.40 0.16 -0.55 8.29 8.26 1jxfA14 TYR 81 HA -0.78 0.26 0.88 -0.75 4.56 4.16 1jxfA14 TYR 81 HB2 -1.01 -0.04 -0.21 -0.04 3.06 1.76 1jxfA14 TYR 81 HB3 -2.71 -0.04 -0.26 -0.04 2.98 -0.08 1jxfA14 TYR 81 HD2 0.02 0.01 -0.28 -0.04 7.15 6.86 1jxfA14 TYR 81 HE2 0.57 0.01 -0.34 -0.04 6.85 7.06 1jxfA14 TYR 82 H -0.81 0.32 0.21 -0.55 8.29 7.47 1jxfA14 TYR 82 HA -1.11 0.10 0.66 -0.75 4.56 3.46 1jxfA14 TYR 82 HB2 -0.24 0.07 0.31 -0.04 3.06 3.15 1jxfA14 TYR 82 HB3 -0.39 -0.01 0.05 -0.04 2.98 2.59 1jxfA14 TYR 82 HD2 -0.13 0.00 -0.29 -0.04 7.15 6.69 1jxfA14 TYR 82 HE2 -0.04 -0.05 -0.00 -0.04 6.85 6.71 1jxfA14 CYS 83 H 0.12 0.35 0.16 -0.55 8.50 8.58 1jxfA14 CYS 83 HA 0.11 0.28 0.68 -0.75 4.58 4.91 1jxfA14 CYS 83 HB2 -0.55 0.17 0.12 -0.04 2.97 2.67 1jxfA14 CYS 83 HB3 -0.65 -0.15 -0.08 -0.04 2.97 2.06 1jxfA14 GLU 84 H 0.12 0.13 0.14 -0.55 8.60 8.44 1jxfA14 GLU 84 HA 0.08 0.16 0.53 -0.75 4.29 4.31 1jxfA14 GLU 84 HB2 0.10 -0.04 0.11 -0.04 2.09 2.22 1jxfA14 GLU 84 HB3 0.08 0.04 -0.07 -0.04 1.99 2.00 1jxfA14 GLU 84 HG2 0.08 0.03 -0.02 -0.04 2.34 2.38 1jxfA14 GLU 84 HG3 0.07 -0.01 -0.11 -0.04 2.34 2.25 1jxfA14 PRO 85 HA 0.11 0.13 0.47 -0.51 4.44 4.64 1jxfA14 PRO 85 HB2 0.06 0.07 0.06 -0.04 2.28 2.43 1jxfA14 PRO 85 HB3 0.09 0.02 0.09 -0.04 2.02 2.18 1jxfA14 PRO 85 HG2 0.47 0.16 0.03 -0.04 2.03 2.65 1jxfA14 PRO 85 HG3 0.19 0.09 0.05 -0.04 2.03 2.32 1jxfA14 PRO 85 HD2 0.29 -0.02 0.13 -0.04 3.68 4.04 1jxfA14 PRO 85 HD3 0.19 0.03 0.18 -0.04 3.65 4.01 1jxfA14 HIS 86 H 0.20 0.05 -1.21 -0.55 8.41 6.90 1jxfA14 HIS 86 HA 0.00 0.05 0.36 -0.75 4.63 4.29 1jxfA14 HIS 86 HB2 0.05 -0.17 0.08 -0.04 3.26 3.18 1jxfA14 HIS 86 HB3 0.04 0.25 0.11 -0.04 3.20 3.56 1jxfA14 HIS 86 HD2 0.07 0.03 -0.08 -0.04 6.97 6.95 1jxfA14 HIS 86 HE1 0.37 0.15 0.04 -0.04 7.75 8.27 1jxfA14 ARG 87 H -0.07 0.21 0.01 -0.55 8.46 8.06 1jxfA14 ARG 87 HA -0.18 0.17 0.95 -0.75 4.34 4.52 1jxfA14 ARG 87 HB2 -1.37 -0.05 0.19 -0.04 1.90 0.64 1jxfA14 ARG 87 HB3 -0.45 0.26 0.15 -0.04 1.80 1.71 1jxfA14 ARG 87 HG2 -0.21 0.02 0.03 -0.04 1.67 1.47 1jxfA14 ARG 87 HG3 -0.27 -0.02 -0.26 -0.04 1.67 1.08 1jxfA14 ARG 87 HD2 -0.86 0.00 0.02 -0.04 3.22 2.34 1jxfA14 ARG 87 HD3 -0.27 -0.00 0.00 -0.04 3.22 2.91 1jxfA14 GLY 88 H -0.03 -0.05 -0.30 -0.55 8.43 7.50 1jxfA14 GLY 88 HA2 -0.06 0.09 0.36 -0.51 4.01 3.90 1jxfA14 GLY 88 HA3 -0.07 0.10 0.36 -0.51 4.01 3.89 1jxfA14 ALA 89 H 0.05 0.13 -0.05 -0.55 8.40 7.98 1jxfA14 ALA 89 HA 0.03 0.29 0.90 -0.75 4.34 4.80 1jxfA14 ALA 89 HB3 0.09 0.03 0.10 -0.04 1.41 1.59 1jxfA14 GLY 90 H 0.03 0.10 -0.21 -0.55 8.43 7.80 1jxfA14 GLY 90 HA2 0.04 0.03 0.26 -0.51 4.01 3.83 1jxfA14 GLY 90 HA3 0.06 0.22 0.73 -0.51 4.01 4.52 1jxfA14 MET 91 H 0.08 -0.12 -0.19 -0.55 8.47 7.69 1jxfA14 MET 91 HA 0.28 0.14 1.05 -0.75 4.52 5.23 1jxfA14 MET 91 HB2 0.21 -0.04 -0.06 -0.04 2.15 2.23 1jxfA14 MET 91 HB3 0.09 0.06 0.15 -0.04 2.03 2.29 1jxfA14 MET 91 HG2 0.21 -0.12 -0.11 -0.04 2.63 2.56 1jxfA14 MET 91 HG3 0.21 0.17 -0.37 -0.04 2.56 2.53 1jxfA14 MET 91 HE3 -0.71 -0.04 -0.45 -0.04 2.10 0.85 1jxfA14 VAL 92 H 0.00 0.30 0.16 -0.55 8.24 8.16 1jxfA14 VAL 92 HA -0.66 0.16 0.79 -0.75 4.13 3.66 1jxfA14 VAL 92 HB -0.13 -0.02 -0.09 -0.04 2.12 1.83 1jxfA14 VAL 92 HG13 -0.17 0.03 -0.02 -0.04 0.97 0.77 1jxfA14 VAL 92 HG23 -0.09 0.03 -0.32 -0.04 0.95 0.52 1jxfA14 GLY 93 H -0.68 0.31 0.23 -0.55 8.43 7.74 1jxfA14 GLY 93 HA2 -0.34 0.23 0.80 -0.51 4.01 4.20 1jxfA14 GLY 93 HA3 -1.61 -0.01 0.28 -0.51 4.01 2.16 1jxfA14 LYS 94 H 0.01 0.68 0.32 -0.55 8.42 8.89 1jxfA14 LYS 94 HA 0.10 0.16 1.12 -0.75 4.32 4.94 1jxfA14 LYS 94 HB2 -0.00 -0.05 0.00 -0.04 1.87 1.79 1jxfA14 LYS 94 HB3 0.06 -0.03 0.12 -0.04 1.79 1.89 1jxfA14 LYS 94 HG2 0.06 0.10 0.02 -0.04 1.46 1.60 1jxfA14 LYS 94 HG3 0.02 -0.03 -0.00 -0.04 1.46 1.41 1jxfA14 LYS 94 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 1jxfA14 LYS 94 HD3 0.03 0.02 -0.11 -0.04 1.68 1.58 1jxfA14 LYS 94 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 1jxfA14 LYS 94 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1jxfA14 VAL 95 H 0.29 0.65 0.32 -0.55 8.24 8.94 1jxfA14 VAL 95 HA 0.26 0.22 1.00 -0.75 4.13 4.86 1jxfA14 VAL 95 HB 0.31 0.09 0.16 -0.04 2.12 2.65 1jxfA14 VAL 95 HG13 -0.31 -0.04 -0.13 -0.04 0.97 0.44 1jxfA14 VAL 95 HG23 0.76 0.00 -0.19 -0.04 0.95 1.48 1jxfA14 VAL 96 H 0.13 0.41 0.21 -0.55 8.24 8.44 1jxfA14 VAL 96 HA 0.01 0.23 0.91 -0.75 4.13 4.53 1jxfA14 VAL 96 HB 0.06 -0.01 0.05 -0.04 2.12 2.17 1jxfA14 VAL 96 HG13 0.02 0.02 -0.13 -0.04 0.97 0.83 1jxfA14 VAL 96 HG23 0.03 0.00 -0.16 -0.04 0.95 0.78 1jxfA14 VAL 97 H -0.02 0.28 0.15 -0.55 8.24 8.09 1jxfA14 VAL 97 HA 0.09 0.23 0.79 -0.75 4.13 4.48 1jxfA14 VAL 97 HB 0.02 -0.19 0.07 -0.04 2.12 1.98 1jxfA14 VAL 97 HG13 0.10 0.09 -0.22 -0.04 0.97 0.90 1jxfA14 VAL 97 HG23 -0.16 -0.03 -0.14 -0.04 0.95 0.58 1jxfA14 ASP 98 H 0.06 0.32 0.05 -0.55 8.40 8.27 1jxfA14 ASP 98 HA 0.01 0.27 0.78 -0.75 4.63 4.93 1jxfA14 ASP 98 HB2 0.02 0.00 0.04 -0.04 2.71 2.72 1jxfA14 ASP 98 HB3 0.02 0.07 -0.18 -0.04 2.70 2.58