============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 16 1.040 22.339 13.331 59.501 -99.200 -91.000 TRP6 16 1.020 22.449 12.172 57.441 -99.200 -91.000 HIS 24 0.900 13.716 6.010 60.552 -99.200 -91.000 HIS 26 0.900 11.068 0.320 65.150 -99.200 -91.000 HIS 27 0.900 19.201 0.094 67.506 -99.200 -91.000 PHE 40 1.000 24.778 -3.639 58.418 -99.200 -91.000 HIS 47 0.900 35.310 0.548 49.177 -99.200 -91.000 PHE 54 1.000 21.625 9.573 52.487 -99.200 -91.000 PHE 55 1.000 19.124 1.525 53.776 -99.200 -91.000 TYR 60 0.840 21.756 0.711 62.089 -99.200 -91.000 PHE 68 1.000 8.245 14.514 58.792 -99.200 -91.000 HIS 70 0.900 5.391 10.696 68.999 -99.200 -91.000 TYR 94 0.840 31.871 -13.623 50.434 -99.200 -91.000 HIS 96 0.900 26.013 -13.874 56.469 -99.200 -91.000 TRP 98 1.040 18.499 -5.069 52.226 -99.200 -91.000 TRP6 98 1.020 20.584 -4.005 51.908 -99.200 -91.000 TYR 110 0.840 3.079 2.743 51.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijxA1 ALA 1 HA 0.01 -0.14 0.23 -0.75 4.34 3.68 1ijxA1 ALA 1 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1ijxA1 ALA 2 H 0.00 0.09 0.15 -0.55 8.40 8.10 1ijxA1 ALA 2 HA -0.01 0.21 0.90 -0.75 4.34 4.69 1ijxA1 ALA 2 HB3 -0.00 -0.03 0.05 -0.04 1.41 1.39 1ijxA1 CYS 3 H -0.00 0.03 0.12 -0.55 8.50 8.11 1ijxA1 CYS 3 HA 0.01 0.27 0.46 -0.75 4.58 4.57 1ijxA1 CYS 3 HB2 0.01 -0.08 -0.01 -0.04 2.97 2.84 1ijxA1 CYS 3 HB3 0.03 -0.01 0.04 -0.04 2.97 2.99 1ijxA1 GLU 4 H 0.03 0.69 0.36 -0.55 8.60 9.13 1ijxA1 GLU 4 HA 0.02 0.11 0.67 -0.75 4.29 4.33 1ijxA1 GLU 4 HB2 0.01 -0.02 0.09 -0.04 2.09 2.14 1ijxA1 GLU 4 HB3 0.01 0.10 -0.07 -0.04 1.99 2.00 1ijxA1 GLU 4 HG2 0.02 0.07 -0.13 -0.04 2.34 2.25 1ijxA1 GLU 4 HG3 0.02 0.01 -0.25 -0.04 2.34 2.08 1ijxA1 PRO 5 HA 0.03 0.24 0.73 -0.51 4.44 4.93 1ijxA1 PRO 5 HB2 0.00 0.12 -0.02 -0.04 2.28 2.35 1ijxA1 PRO 5 HB3 0.01 0.00 0.12 -0.04 2.02 2.12 1ijxA1 PRO 5 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 1ijxA1 PRO 5 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1ijxA1 PRO 5 HD2 0.01 0.08 0.23 -0.04 3.68 3.97 1ijxA1 PRO 5 HD3 0.01 0.13 0.14 -0.04 3.65 3.89 1ijxA1 VAL 6 H 0.02 0.70 0.25 -0.55 8.24 8.67 1ijxA1 VAL 6 HA 0.02 -0.03 0.42 -0.75 4.13 3.79 1ijxA1 VAL 6 HB -0.06 0.07 0.07 -0.04 2.12 2.15 1ijxA1 VAL 6 HG13 -0.09 -0.01 -0.22 -0.04 0.97 0.61 1ijxA1 VAL 6 HG23 0.05 0.03 -0.39 -0.04 0.95 0.60 1ijxA1 ARG 7 H -0.00 0.02 0.14 -0.55 8.46 8.07 1ijxA1 ARG 7 HA -0.03 0.28 0.82 -0.75 4.34 4.66 1ijxA1 ARG 7 HB2 -0.01 -0.07 -0.01 -0.04 1.90 1.77 1ijxA1 ARG 7 HB3 -0.02 -0.04 0.06 -0.04 1.80 1.76 1ijxA1 ARG 7 HG2 -0.01 0.05 -0.14 -0.04 1.67 1.53 1ijxA1 ARG 7 HG3 -0.00 0.23 -0.42 -0.04 1.67 1.43 1ijxA1 ARG 7 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.09 1ijxA1 ARG 7 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.13 1ijxA1 ILE 8 H -0.03 0.05 -0.01 -0.55 8.25 7.71 1ijxA1 ILE 8 HA -0.04 0.13 0.49 -0.75 4.18 4.00 1ijxA1 ILE 8 HB -0.04 -0.01 0.05 -0.04 1.89 1.85 1ijxA1 ILE 8 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.32 1ijxA1 ILE 8 HG13 -0.00 -0.08 0.00 -0.04 1.21 1.09 1ijxA1 ILE 8 HG23 -0.07 -0.03 -0.11 -0.04 0.93 0.68 1ijxA1 ILE 8 HD13 0.03 0.04 -0.18 -0.04 0.88 0.73 1ijxA1 PRO 9 HA -0.04 0.12 0.31 -0.51 4.44 4.31 1ijxA1 PRO 9 HB2 -0.04 -0.07 0.10 -0.04 2.28 2.23 1ijxA1 PRO 9 HB3 -0.03 0.06 0.05 -0.04 2.02 2.06 1ijxA1 PRO 9 HG2 -0.04 0.03 0.09 -0.04 2.03 2.07 1ijxA1 PRO 9 HG3 -0.03 0.11 0.12 -0.04 2.03 2.19 1ijxA1 PRO 9 HD2 -0.05 0.03 0.19 -0.04 3.68 3.81 1ijxA1 PRO 9 HD3 -0.04 0.29 0.38 -0.04 3.65 4.23 1ijxA1 LEU 10 H -0.05 0.12 -0.13 -0.55 8.37 7.77 1ijxA1 LEU 10 HA -0.04 0.10 0.36 -0.75 4.35 4.02 1ijxA1 LEU 10 HB2 -0.04 -0.02 -0.03 -0.04 1.64 1.50 1ijxA1 LEU 10 HB3 -0.03 0.02 -0.01 -0.04 1.64 1.58 1ijxA1 LEU 10 HG -0.03 -0.05 -0.00 -0.04 1.64 1.52 1ijxA1 LEU 10 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.81 1ijxA1 LEU 10 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.83 1ijxA1 CYS 11 H -0.08 0.27 -0.49 -0.55 8.50 7.66 1ijxA1 CYS 11 HA -0.16 0.09 0.59 -0.75 4.58 4.35 1ijxA1 CYS 11 HB2 -0.13 0.10 -0.03 -0.04 2.97 2.88 1ijxA1 CYS 11 HB3 -0.26 0.06 0.05 -0.04 2.97 2.77 1ijxA1 LYS 12 H -0.10 0.42 -0.26 -0.55 8.42 7.92 1ijxA1 LYS 12 HA -0.16 0.13 0.39 -0.75 4.32 3.92 1ijxA1 LYS 12 HB2 -0.07 0.05 0.04 -0.04 1.87 1.86 1ijxA1 LYS 12 HB3 -0.07 -0.03 0.03 -0.04 1.79 1.68 1ijxA1 LYS 12 HG2 -0.07 0.04 -0.13 -0.04 1.46 1.25 1ijxA1 LYS 12 HG3 -0.08 0.10 -0.14 -0.04 1.46 1.30 1ijxA1 LYS 12 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.59 1ijxA1 LYS 12 HD3 -0.04 -0.03 -0.05 -0.04 1.68 1.52 1ijxA1 LYS 12 HE2 -0.04 0.06 -0.14 -0.04 2.99 2.83 1ijxA1 LYS 12 HE3 -0.04 -0.05 -0.59 -0.04 2.99 2.27 1ijxA1 SER 13 H -0.10 0.13 -0.42 -0.55 8.46 7.52 1ijxA1 SER 13 HA -0.06 0.08 0.42 -0.75 4.49 4.18 1ijxA1 SER 13 HB2 -0.03 -0.05 0.06 -0.04 3.95 3.90 1ijxA1 SER 13 HB3 -0.04 -0.03 0.03 -0.04 3.93 3.85 1ijxA1 LEU 14 H -0.25 0.33 -0.48 -0.55 8.37 7.42 1ijxA1 LEU 14 HA -0.12 0.03 0.53 -0.75 4.35 4.03 1ijxA1 LEU 14 HB2 -0.82 0.28 0.10 -0.04 1.64 1.16 1ijxA1 LEU 14 HB3 -0.86 -0.10 0.07 -0.04 1.64 0.71 1ijxA1 LEU 14 HG -0.20 -0.05 -0.06 -0.04 1.64 1.29 1ijxA1 LEU 14 HD13 -0.35 -0.01 -0.06 -0.04 0.93 0.47 1ijxA1 LEU 14 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.86 1ijxA1 PRO 15 HA 0.04 0.08 0.40 -0.51 4.44 4.45 1ijxA1 PRO 15 HB2 0.40 -0.02 0.04 -0.04 2.28 2.66 1ijxA1 PRO 15 HB3 0.17 0.00 0.08 -0.04 2.02 2.23 1ijxA1 PRO 15 HG2 0.28 -0.00 0.10 -0.04 2.03 2.36 1ijxA1 PRO 15 HG3 0.12 0.05 0.11 -0.04 2.03 2.27 1ijxA1 PRO 15 HD2 0.11 0.06 0.18 -0.04 3.68 3.98 1ijxA1 PRO 15 HD3 0.04 0.11 0.25 -0.04 3.65 4.01 1ijxA1 TRP 16 H 0.01 0.06 -0.14 -0.55 7.97 7.35 1ijxA1 TRP 16 HA 0.02 0.15 0.87 -0.75 4.62 4.90 1ijxA1 TRP 16 HB2 0.01 -0.06 0.15 -0.04 3.23 3.28 1ijxA1 TRP 16 HB3 0.03 -0.02 0.04 -0.04 3.23 3.23 1ijxA1 TRP 16 HD1 -0.01 0.02 -0.34 -0.04 7.22 6.85 1ijxA1 TRP 16 HE1 -0.05 0.56 -0.13 -0.04 10.20 10.54 1ijxA1 TRP 16 HE3 0.06 -0.06 0.01 -0.04 7.59 7.56 1ijxA1 TRP 16 HZ2 -0.20 0.12 -0.39 -0.04 7.44 6.93 1ijxA1 TRP 16 HZ3 0.08 -0.04 -0.03 -0.04 7.13 7.10 1ijxA1 TRP 16 HH2 -0.75 0.00 -0.08 -0.04 7.19 6.32 1ijxA1 GLU 17 H 0.19 0.02 0.20 -0.55 8.60 8.47 1ijxA1 GLU 17 HA -0.07 0.26 0.83 -0.75 4.29 4.57 1ijxA1 GLU 17 HB2 -0.00 -0.04 0.17 -0.04 2.09 2.18 1ijxA1 GLU 17 HB3 -0.03 0.17 -0.10 -0.04 1.99 1.99 1ijxA1 GLU 17 HG2 0.06 -0.01 0.02 -0.04 2.34 2.37 1ijxA1 GLU 17 HG3 0.05 -0.03 -0.09 -0.04 2.34 2.22 1ijxA1 MET 18 H 0.25 0.06 0.16 -0.55 8.47 8.40 1ijxA1 MET 18 HA 0.09 0.21 0.99 -0.75 4.52 5.06 1ijxA1 MET 18 HB2 0.09 -0.05 0.15 -0.04 2.15 2.31 1ijxA1 MET 18 HB3 0.06 0.07 -0.01 -0.04 2.03 2.11 1ijxA1 MET 18 HG2 0.06 -0.09 -0.18 -0.04 2.63 2.38 1ijxA1 MET 18 HG3 0.04 0.01 -0.06 -0.04 2.56 2.51 1ijxA1 MET 18 HE3 0.03 0.01 -0.26 -0.04 2.10 1.83 1ijxA1 THR 19 H 0.08 0.78 0.25 -0.55 8.28 8.85 1ijxA1 THR 19 HA 0.08 0.31 0.89 -0.75 4.39 4.91 1ijxA1 THR 19 HB 0.23 0.03 -0.36 -0.04 4.32 4.18 1ijxA1 THR 19 HG23 0.07 -0.05 -0.23 -0.04 1.22 0.97 1ijxA1 LYS 20 H 0.00 0.42 0.05 -0.55 8.42 8.33 1ijxA1 LYS 20 HA 0.01 0.03 0.58 -0.75 4.32 4.18 1ijxA1 LYS 20 HB2 -0.00 -0.08 -0.43 -0.04 1.87 1.31 1ijxA1 LYS 20 HB3 -0.02 0.05 -0.15 -0.04 1.79 1.63 1ijxA1 LYS 20 HG2 -0.01 0.26 -0.20 -0.04 1.46 1.46 1ijxA1 LYS 20 HG3 -0.01 -0.02 -0.25 -0.04 1.46 1.14 1ijxA1 LYS 20 HD2 -0.02 -0.17 -0.16 -0.04 1.69 1.30 1ijxA1 LYS 20 HD3 -0.02 0.02 -0.12 -0.04 1.68 1.53 1ijxA1 LYS 20 HE2 -0.03 0.19 -0.05 -0.04 2.99 3.06 1ijxA1 LYS 20 HE3 -0.02 0.12 -0.22 -0.04 2.99 2.83 1ijxA1 MET 21 H 0.00 0.14 0.08 -0.55 8.47 8.14 1ijxA1 MET 21 HA -0.03 0.10 0.51 -0.75 4.52 4.35 1ijxA1 MET 21 HB2 0.01 0.05 0.04 -0.04 2.15 2.21 1ijxA1 MET 21 HB3 0.02 0.06 0.02 -0.04 2.03 2.09 1ijxA1 MET 21 HG2 0.01 -0.05 -0.18 -0.04 2.63 2.37 1ijxA1 MET 21 HG3 0.02 -0.15 -0.25 -0.04 2.56 2.15 1ijxA1 MET 21 HE3 0.09 -0.06 -0.57 -0.04 2.10 1.52 1ijxA1 PRO 22 HA -0.00 0.11 0.45 -0.51 4.44 4.49 1ijxA1 PRO 22 HB2 0.00 -0.07 -0.05 -0.04 2.28 2.13 1ijxA1 PRO 22 HB3 0.04 -0.07 -0.05 -0.04 2.02 1.89 1ijxA1 PRO 22 HG2 0.01 0.14 0.13 -0.04 2.03 2.27 1ijxA1 PRO 22 HG3 0.07 -0.05 0.10 -0.04 2.03 2.11 1ijxA1 PRO 22 HD2 0.04 0.25 0.38 -0.04 3.68 4.31 1ijxA1 PRO 22 HD3 0.04 -0.03 0.23 -0.04 3.65 3.85 1ijxA1 ASN 23 H -0.06 0.08 0.18 -0.55 8.53 8.18 1ijxA1 ASN 23 HA -0.33 0.33 0.67 -0.75 4.76 4.67 1ijxA1 ASN 23 HB2 -0.20 0.25 0.25 -0.04 2.88 3.14 1ijxA1 ASN 23 HB3 -0.06 0.09 0.08 -0.04 2.79 2.85 1ijxA1 ASN 23 HD21 0.54 -0.15 0.06 -0.04 7.03 7.44 1ijxA1 ASN 23 HD22 0.19 0.47 0.23 -0.04 7.74 8.58 1ijxA1 HIS 24 H -0.39 0.70 0.30 -0.55 8.41 8.49 1ijxA1 HIS 24 HA -0.35 0.22 0.67 -0.75 4.63 4.41 1ijxA1 HIS 24 HB2 -0.29 -0.01 0.22 -0.04 3.26 3.14 1ijxA1 HIS 24 HB3 -0.23 -0.01 0.21 -0.04 3.20 3.12 1ijxA1 HIS 24 HD2 -0.17 0.14 0.24 -0.04 6.97 7.14 1ijxA1 HIS 24 HE1 -0.10 0.25 -0.23 -0.04 7.75 7.64 1ijxA1 LEU 25 H -0.43 0.01 -0.35 -0.55 8.37 7.05 1ijxA1 LEU 25 HA -0.35 0.23 0.73 -0.75 4.35 4.21 1ijxA1 LEU 25 HB2 -0.75 -0.07 -0.00 -0.04 1.64 0.78 1ijxA1 LEU 25 HB3 -0.60 -0.02 0.08 -0.04 1.64 1.06 1ijxA1 LEU 25 HG -0.37 -0.06 -0.05 -0.04 1.64 1.12 1ijxA1 LEU 25 HD13 -0.20 0.04 -0.02 -0.04 0.93 0.70 1ijxA1 LEU 25 HD23 -0.90 0.01 -0.29 -0.04 0.89 -0.33 1ijxA1 HIS 26 H -0.50 0.39 -0.29 -0.55 8.41 7.46 1ijxA1 HIS 26 HA -0.06 0.20 0.24 -0.75 4.63 4.24 1ijxA1 HIS 26 HB2 -0.07 0.15 0.10 -0.04 3.26 3.40 1ijxA1 HIS 26 HB3 -0.03 -0.04 0.13 -0.04 3.20 3.22 1ijxA1 HIS 26 HD2 -0.06 -0.01 -0.26 -0.04 6.97 6.60 1ijxA1 HIS 26 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 1ijxA1 HIS 27 H -0.19 -0.05 -0.24 -0.55 8.41 7.39 1ijxA1 HIS 27 HA 0.03 0.09 0.53 -0.75 4.63 4.53 1ijxA1 HIS 27 HB2 0.01 -0.02 0.05 -0.04 3.26 3.25 1ijxA1 HIS 27 HB3 0.03 0.02 0.05 -0.04 3.20 3.25 1ijxA1 HIS 27 HD2 0.04 0.05 -0.08 -0.04 6.97 6.94 1ijxA1 HIS 27 HE1 0.31 0.00 -0.04 -0.04 7.75 7.98 1ijxA1 SER 28 H 0.11 0.11 0.21 -0.55 8.46 8.34 1ijxA1 SER 28 HA 0.05 0.20 0.58 -0.75 4.49 4.57 1ijxA1 SER 28 HB2 0.05 -0.06 0.16 -0.04 3.95 4.06 1ijxA1 SER 28 HB3 0.03 -0.00 0.00 -0.04 3.93 3.92 1ijxA1 THR 29 H 0.05 0.05 0.01 -0.55 8.28 7.84 1ijxA1 THR 29 HA 0.02 0.32 0.89 -0.75 4.39 4.87 1ijxA1 THR 29 HB -0.00 0.01 0.11 -0.04 4.32 4.40 1ijxA1 THR 29 HG23 0.01 0.05 -0.13 -0.04 1.22 1.11 1ijxA1 GLN 30 H 0.01 0.28 0.12 -0.55 8.47 8.34 1ijxA1 GLN 30 HA 0.03 0.15 0.42 -0.75 4.36 4.22 1ijxA1 GLN 30 HB2 0.02 0.13 0.07 -0.04 2.15 2.32 1ijxA1 GLN 30 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 1ijxA1 GLN 30 HG2 0.00 -0.07 -0.08 -0.04 2.40 2.22 1ijxA1 GLN 30 HG3 0.03 0.08 0.06 -0.04 2.39 2.52 1ijxA1 GLN 30 HE21 0.02 0.47 -0.06 -0.04 6.97 7.36 1ijxA1 GLN 30 HE22 0.02 -0.06 -0.04 -0.04 7.69 7.57 1ijxA1 ALA 31 H -0.02 0.09 -0.21 -0.55 8.40 7.72 1ijxA1 ALA 31 HA -0.04 0.10 0.34 -0.75 4.34 3.99 1ijxA1 ALA 31 HB3 -0.03 0.03 0.04 -0.04 1.41 1.40 1ijxA1 ASN 32 H -0.11 0.20 -0.30 -0.55 8.53 7.78 1ijxA1 ASN 32 HA -0.16 0.09 0.54 -0.75 4.76 4.48 1ijxA1 ASN 32 HB2 -0.29 0.05 0.11 -0.04 2.88 2.71 1ijxA1 ASN 32 HB3 -0.63 0.04 0.01 -0.04 2.79 2.17 1ijxA1 ASN 32 HD21 -0.03 0.05 0.01 -0.04 7.03 7.02 1ijxA1 ASN 32 HD22 -0.05 -0.06 0.05 -0.04 7.74 7.64 1ijxA1 ALA 33 H -0.11 0.27 -0.20 -0.55 8.40 7.81 1ijxA1 ALA 33 HA 0.17 0.05 0.54 -0.75 4.34 4.34 1ijxA1 ALA 33 HB3 0.22 0.03 0.13 -0.04 1.41 1.75 1ijxA1 ILE 34 H -0.07 0.47 -0.22 -0.55 8.25 7.88 1ijxA1 ILE 34 HA -0.08 -0.02 0.39 -0.75 4.18 3.72 1ijxA1 ILE 34 HB -0.06 0.24 0.16 -0.04 1.89 2.20 1ijxA1 ILE 34 HG12 -0.04 -0.09 -0.08 -0.04 1.49 1.24 1ijxA1 ILE 34 HG13 -0.03 0.14 -0.03 -0.04 1.21 1.24 1ijxA1 ILE 34 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 1ijxA1 ILE 34 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.66 1ijxA1 LEU 35 H -0.10 0.29 -0.16 -0.55 8.37 7.85 1ijxA1 LEU 35 HA -0.08 0.04 0.40 -0.75 4.35 3.96 1ijxA1 LEU 35 HB2 -0.07 0.03 0.14 -0.04 1.64 1.69 1ijxA1 LEU 35 HB3 -0.09 0.10 0.11 -0.04 1.64 1.72 1ijxA1 LEU 35 HG -0.06 0.00 -0.07 -0.04 1.64 1.47 1ijxA1 LEU 35 HD13 -0.06 -0.01 0.05 -0.04 0.93 0.88 1ijxA1 LEU 35 HD23 -0.05 -0.00 0.01 -0.04 0.89 0.81 1ijxA1 ALA 36 H -0.11 0.32 -0.35 -0.55 8.40 7.72 1ijxA1 ALA 36 HA -0.09 0.03 0.40 -0.75 4.34 3.92 1ijxA1 ALA 36 HB3 -0.02 0.05 0.11 -0.04 1.41 1.50 1ijxA1 MET 37 H -0.29 0.56 -0.04 -0.55 8.47 8.16 1ijxA1 MET 37 HA -0.07 -0.00 0.35 -0.75 4.52 4.04 1ijxA1 MET 37 HB2 -0.14 0.13 0.09 -0.04 2.15 2.19 1ijxA1 MET 37 HB3 -0.09 -0.08 -0.04 -0.04 2.03 1.78 1ijxA1 MET 37 HG2 -0.55 0.14 0.05 -0.04 2.63 2.24 1ijxA1 MET 37 HG3 -0.16 -0.07 -0.06 -0.04 2.56 2.23 1ijxA1 MET 37 HE3 -0.05 -0.02 -0.10 -0.04 2.10 1.89 1ijxA1 GLU 38 H -0.11 0.41 -0.48 -0.55 8.60 7.87 1ijxA1 GLU 38 HA -0.06 -0.02 0.42 -0.75 4.29 3.88 1ijxA1 GLU 38 HB2 -0.09 0.37 0.17 -0.04 2.09 2.49 1ijxA1 GLU 38 HB3 -0.07 -0.05 0.02 -0.04 1.99 1.85 1ijxA1 GLU 38 HG2 -0.05 -0.06 0.06 -0.04 2.34 2.24 1ijxA1 GLU 38 HG3 -0.07 0.08 0.06 -0.04 2.34 2.38 1ijxA1 GLN 39 H -0.17 0.54 -0.23 -0.55 8.47 8.06 1ijxA1 GLN 39 HA -0.19 0.03 0.46 -0.75 4.36 3.92 1ijxA1 GLN 39 HB2 -0.32 -0.06 0.13 -0.04 2.15 1.86 1ijxA1 GLN 39 HB3 -0.24 0.04 0.17 -0.04 2.02 1.96 1ijxA1 GLN 39 HG2 -0.66 0.34 0.06 -0.04 2.40 2.10 1ijxA1 GLN 39 HG3 -1.25 -0.10 -0.36 -0.04 2.39 0.64 1ijxA1 GLN 39 HE21 -0.26 -0.04 -0.01 -0.04 6.97 6.63 1ijxA1 GLN 39 HE22 -0.66 -0.02 -0.04 -0.04 7.69 6.93 1ijxA1 PHE 40 H -0.07 0.47 -0.36 -0.55 8.34 7.83 1ijxA1 PHE 40 HA -0.06 0.12 0.80 -0.75 4.62 4.72 1ijxA1 PHE 40 HB2 -0.10 0.15 0.09 -0.04 3.15 3.25 1ijxA1 PHE 40 HB3 -0.03 -0.11 0.09 -0.04 3.06 2.97 1ijxA1 PHE 40 HD2 -0.11 -0.03 -0.04 -0.04 7.28 7.06 1ijxA1 PHE 40 HE2 -0.03 0.00 -0.07 -0.04 7.38 7.24 1ijxA1 PHE 40 HZ -0.12 -0.02 -0.04 -0.04 7.32 7.09 1ijxA1 GLU 41 H -0.02 0.45 -0.29 -0.55 8.60 8.19 1ijxA1 GLU 41 HA 0.01 0.02 0.36 -0.75 4.29 3.92 1ijxA1 GLU 41 HB2 -0.04 0.21 0.17 -0.04 2.09 2.39 1ijxA1 GLU 41 HB3 -0.02 -0.01 -0.02 -0.04 1.99 1.89 1ijxA1 GLU 41 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 1ijxA1 GLU 41 HG3 -0.02 0.04 0.07 -0.04 2.34 2.38 1ijxA1 GLY 42 H -0.03 0.21 -0.25 -0.55 8.43 7.81 1ijxA1 GLY 42 HA2 -0.04 0.08 0.33 -0.51 4.01 3.88 1ijxA1 GLY 42 HA3 -0.04 0.09 0.24 -0.51 4.01 3.79 1ijxA1 LEU 43 H 0.05 0.14 -0.17 -0.55 8.37 7.85 1ijxA1 LEU 43 HA 0.07 0.08 0.40 -0.75 4.35 4.14 1ijxA1 LEU 43 HB2 0.16 0.03 0.09 -0.04 1.64 1.88 1ijxA1 LEU 43 HB3 0.23 0.07 0.09 -0.04 1.64 1.99 1ijxA1 LEU 43 HG 0.17 -0.07 -0.12 -0.04 1.64 1.58 1ijxA1 LEU 43 HD13 0.18 0.02 -0.00 -0.04 0.93 1.08 1ijxA1 LEU 43 HD23 0.28 0.00 -0.06 -0.04 0.89 1.07 1ijxA1 LEU 44 H 0.07 0.69 -0.12 -0.55 8.37 8.46 1ijxA1 LEU 44 HA 0.03 -0.08 0.39 -0.75 4.35 3.94 1ijxA1 LEU 44 HB2 0.02 0.15 0.10 -0.04 1.64 1.87 1ijxA1 LEU 44 HB3 0.01 -0.03 0.00 -0.04 1.64 1.58 1ijxA1 LEU 44 HG 0.07 0.03 -0.02 -0.04 1.64 1.68 1ijxA1 LEU 44 HD13 0.03 -0.00 -0.12 -0.04 0.93 0.79 1ijxA1 LEU 44 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.80 1ijxA1 GLY 45 H -0.06 0.39 -0.47 -0.55 8.43 7.75 1ijxA1 GLY 45 HA2 -0.30 0.01 0.38 -0.51 4.01 3.59 1ijxA1 GLY 45 HA3 -0.12 0.05 0.30 -0.51 4.01 3.73 1ijxA1 THR 46 H -0.09 0.41 -0.34 -0.55 8.28 7.71 1ijxA1 THR 46 HA -0.03 0.12 0.62 -0.75 4.39 4.34 1ijxA1 THR 46 HB 0.06 -0.02 0.08 -0.04 4.32 4.41 1ijxA1 THR 46 HG23 0.02 0.05 0.02 -0.04 1.22 1.27 1ijxA1 HIS 47 H -0.26 0.34 -0.31 -0.55 8.41 7.63 1ijxA1 HIS 47 HA 0.05 -0.00 0.27 -0.75 4.63 4.19 1ijxA1 HIS 47 HB2 0.04 0.20 0.07 -0.04 3.26 3.53 1ijxA1 HIS 47 HB3 0.03 -0.09 0.12 -0.04 3.20 3.22 1ijxA1 HIS 47 HD2 0.03 0.03 -0.17 -0.04 6.97 6.81 1ijxA1 HIS 47 HE1 0.02 -0.06 -0.01 -0.04 7.75 7.66 1ijxA1 CYS 48 H 0.08 0.12 -0.16 -0.55 8.50 7.98 1ijxA1 CYS 48 HA 0.08 0.19 0.45 -0.75 4.58 4.55 1ijxA1 CYS 48 HB2 0.08 0.23 -0.27 -0.04 2.97 2.97 1ijxA1 CYS 48 HB3 0.09 0.03 0.04 -0.04 2.97 3.08 1ijxA1 SER 49 H 0.10 0.08 -0.25 -0.55 8.46 7.84 1ijxA1 SER 49 HA 0.05 0.28 0.51 -0.75 4.49 4.58 1ijxA1 SER 49 HB2 0.04 0.22 -0.03 -0.04 3.95 4.13 1ijxA1 SER 49 HB3 0.10 -0.09 0.04 -0.04 3.93 3.93 1ijxA1 PRO 50 HA 0.09 0.14 0.48 -0.51 4.44 4.63 1ijxA1 PRO 50 HB2 0.04 0.02 0.05 -0.04 2.28 2.35 1ijxA1 PRO 50 HB3 0.04 0.09 0.09 -0.04 2.02 2.20 1ijxA1 PRO 50 HG2 0.02 -0.01 -0.02 -0.04 2.03 1.99 1ijxA1 PRO 50 HG3 0.02 0.09 0.04 -0.04 2.03 2.13 1ijxA1 PRO 50 HD2 0.03 0.12 0.18 -0.04 3.68 3.97 1ijxA1 PRO 50 HD3 0.04 0.24 0.07 -0.04 3.65 3.96 1ijxA1 ASP 51 H 0.07 0.08 -0.46 -0.55 8.40 7.54 1ijxA1 ASP 51 HA 0.13 0.21 0.82 -0.75 4.63 5.04 1ijxA1 ASP 51 HB2 0.06 0.03 -0.06 -0.04 2.71 2.70 1ijxA1 ASP 51 HB3 0.11 -0.01 0.08 -0.04 2.70 2.84 1ijxA1 LEU 52 H 0.14 0.35 -0.23 -0.55 8.37 8.08 1ijxA1 LEU 52 HA 0.29 0.05 0.32 -0.75 4.35 4.25 1ijxA1 LEU 52 HB2 0.17 0.01 0.08 -0.04 1.64 1.86 1ijxA1 LEU 52 HB3 0.13 0.10 0.09 -0.04 1.64 1.92 1ijxA1 LEU 52 HG 0.08 -0.01 -0.26 -0.04 1.64 1.40 1ijxA1 LEU 52 HD13 0.25 -0.00 -0.02 -0.04 0.93 1.11 1ijxA1 LEU 52 HD23 0.12 0.01 -0.13 -0.04 0.89 0.85 1ijxA1 LEU 53 H 0.14 0.21 -0.20 -0.55 8.37 7.97 1ijxA1 LEU 53 HA 0.07 0.05 0.37 -0.75 4.35 4.09 1ijxA1 LEU 53 HB2 0.07 0.04 0.05 -0.04 1.64 1.76 1ijxA1 LEU 53 HB3 0.11 0.02 0.02 -0.04 1.64 1.75 1ijxA1 LEU 53 HG 0.02 -0.02 -0.32 -0.04 1.64 1.28 1ijxA1 LEU 53 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.80 1ijxA1 LEU 53 HD23 0.02 0.04 -0.04 -0.04 0.89 0.87 1ijxA1 PHE 54 H 0.30 0.13 -0.26 -0.55 8.34 7.96 1ijxA1 PHE 54 HA 0.15 0.08 0.37 -0.75 4.62 4.47 1ijxA1 PHE 54 HB2 0.14 0.02 0.09 -0.04 3.15 3.35 1ijxA1 PHE 54 HB3 0.16 0.07 0.11 -0.04 3.06 3.37 1ijxA1 PHE 54 HD2 0.24 0.02 -0.17 -0.04 7.28 7.33 1ijxA1 PHE 54 HE2 0.25 0.06 -0.13 -0.04 7.38 7.51 1ijxA1 PHE 54 HZ 0.05 -0.03 -0.48 -0.04 7.32 6.82 1ijxA1 PHE 55 H 0.48 0.58 -0.16 -0.55 8.34 8.69 1ijxA1 PHE 55 HA 0.20 0.02 0.33 -0.75 4.62 4.42 1ijxA1 PHE 55 HB2 0.23 -0.03 -0.04 -0.04 3.15 3.27 1ijxA1 PHE 55 HB3 0.17 0.06 0.11 -0.04 3.06 3.36 1ijxA1 PHE 55 HD2 0.15 -0.03 -0.07 -0.04 7.28 7.29 1ijxA1 PHE 55 HE2 0.06 0.02 -0.07 -0.04 7.38 7.35 1ijxA1 PHE 55 HZ 0.14 0.12 -0.07 -0.04 7.32 7.47 1ijxA1 LEU 56 H 0.10 0.66 -0.04 -0.55 8.37 8.54 1ijxA1 LEU 56 HA -0.33 0.03 0.38 -0.75 4.35 3.68 1ijxA1 LEU 56 HB2 -0.04 0.07 0.12 -0.04 1.64 1.75 1ijxA1 LEU 56 HB3 -0.05 -0.06 0.01 -0.04 1.64 1.49 1ijxA1 LEU 56 HG -0.04 0.11 0.06 -0.04 1.64 1.73 1ijxA1 LEU 56 HD13 -0.30 -0.02 -0.07 -0.04 0.93 0.49 1ijxA1 LEU 56 HD23 -0.67 -0.01 -0.04 -0.04 0.89 0.13 1ijxA1 CYS 57 H -0.00 0.63 -0.21 -0.55 8.50 8.37 1ijxA1 CYS 57 HA 0.08 -0.07 0.35 -0.75 4.58 4.19 1ijxA1 CYS 57 HB2 -0.07 0.10 0.08 -0.04 2.97 3.04 1ijxA1 CYS 57 HB3 -0.06 0.03 0.01 -0.04 2.97 2.90 1ijxA1 ALA 58 H -0.09 0.57 -0.20 -0.55 8.40 8.13 1ijxA1 ALA 58 HA 0.00 0.00 0.34 -0.75 4.34 3.93 1ijxA1 ALA 58 HB3 -0.28 0.00 0.06 -0.04 1.41 1.15 1ijxA1 MET 59 H -0.19 0.30 -0.46 -0.55 8.47 7.57 1ijxA1 MET 59 HA -0.02 0.14 0.67 -0.75 4.52 4.56 1ijxA1 MET 59 HB2 -0.48 0.08 0.15 -0.04 2.15 1.87 1ijxA1 MET 59 HB3 -0.50 -0.08 -0.07 -0.04 2.03 1.33 1ijxA1 MET 59 HG2 -0.89 0.14 -0.02 -0.04 2.63 1.82 1ijxA1 MET 59 HG3 -0.85 -0.08 -0.06 -0.04 2.56 1.53 1ijxA1 MET 59 HE3 -0.14 -0.01 -0.01 -0.04 2.10 1.90 1ijxA1 TYR 60 H 0.05 0.61 0.12 -0.55 8.29 8.52 1ijxA1 TYR 60 HA -0.03 -0.01 0.67 -0.75 4.56 4.43 1ijxA1 TYR 60 HB2 -0.03 0.06 0.06 -0.04 3.06 3.12 1ijxA1 TYR 60 HB3 0.02 -0.10 0.02 -0.04 2.98 2.88 1ijxA1 TYR 60 HD2 0.02 0.09 0.08 -0.04 7.15 7.30 1ijxA1 TYR 60 HE2 0.05 -0.02 -0.03 -0.04 6.85 6.81 1ijxA1 ALA 61 H 0.12 0.59 -0.19 -0.55 8.40 8.37 1ijxA1 ALA 61 HA 0.08 0.10 0.60 -0.75 4.34 4.36 1ijxA1 ALA 61 HB3 0.12 -0.04 -0.01 -0.04 1.41 1.43 1ijxA1 PRO 62 HA -0.10 -0.03 0.47 -0.51 4.44 4.27 1ijxA1 PRO 62 HB2 -0.09 0.08 -0.01 -0.04 2.28 2.21 1ijxA1 PRO 62 HB3 -0.04 0.28 0.18 -0.04 2.02 2.40 1ijxA1 PRO 62 HG2 -0.13 0.04 0.05 -0.04 2.03 1.95 1ijxA1 PRO 62 HG3 -0.44 0.06 0.06 -0.04 2.03 1.67 1ijxA1 PRO 62 HD2 -0.06 0.04 -0.09 -0.04 3.68 3.52 1ijxA1 PRO 62 HD3 -0.13 0.13 -0.32 -0.04 3.65 3.29 1ijxA1 ILE 63 H -0.72 0.04 0.14 -0.55 8.25 7.15 1ijxA1 ILE 63 HA -0.38 0.16 0.47 -0.75 4.18 3.67 1ijxA1 ILE 63 HB -1.64 -0.06 0.11 -0.04 1.89 0.26 1ijxA1 ILE 63 HG12 -0.16 0.18 -0.16 -0.04 1.49 1.31 1ijxA1 ILE 63 HG13 -0.15 -0.03 0.14 -0.04 1.21 1.13 1ijxA1 ILE 63 HG23 -0.39 -0.01 -0.04 -0.04 0.93 0.45 1ijxA1 ILE 63 HD13 -0.11 -0.03 -0.00 -0.04 0.88 0.69 1ijxA1 CYS 64 H -0.01 0.41 0.27 -0.55 8.50 8.62 1ijxA1 CYS 64 HA -0.03 0.16 0.48 -0.75 4.58 4.45 1ijxA1 CYS 64 HB2 0.03 0.02 -0.32 -0.04 2.97 2.65 1ijxA1 CYS 64 HB3 0.02 -0.12 -0.04 -0.04 2.97 2.78 1ijxA1 THR 65 H -0.01 0.41 0.18 -0.55 8.28 8.31 1ijxA1 THR 65 HA -0.03 0.10 0.72 -0.75 4.39 4.42 1ijxA1 THR 65 HB -0.08 -0.24 0.10 -0.04 4.32 4.05 1ijxA1 THR 65 HG23 0.02 0.02 -0.21 -0.04 1.22 1.00 1ijxA1 ILE 66 H -0.08 0.05 0.13 -0.55 8.25 7.80 1ijxA1 ILE 66 HA -0.06 0.18 0.62 -0.75 4.18 4.16 1ijxA1 ILE 66 HB -0.08 -0.07 0.10 -0.04 1.89 1.80 1ijxA1 ILE 66 HG12 -0.04 0.08 -0.00 -0.04 1.49 1.49 1ijxA1 ILE 66 HG13 -0.04 -0.03 -0.02 -0.04 1.21 1.08 1ijxA1 ILE 66 HG23 -0.07 -0.00 -0.09 -0.04 0.93 0.72 1ijxA1 ILE 66 HD13 -0.03 -0.01 0.00 -0.04 0.88 0.80 1ijxA1 ASP 67 H -0.22 -0.08 -0.02 -0.55 8.40 7.53 1ijxA1 ASP 67 HA -0.30 0.06 0.46 -0.75 4.63 4.09 1ijxA1 ASP 67 HB2 -0.70 -0.02 0.01 -0.04 2.71 1.96 1ijxA1 ASP 67 HB3 -1.60 0.02 0.00 -0.04 2.70 1.09 1ijxA1 PHE 68 H -0.28 0.05 0.08 -0.55 8.34 7.64 1ijxA1 PHE 68 HA -0.01 -0.06 0.27 -0.75 4.62 4.06 1ijxA1 PHE 68 HB2 -0.03 0.13 -0.07 -0.04 3.15 3.15 1ijxA1 PHE 68 HB3 -0.00 0.42 0.02 -0.04 3.06 3.46 1ijxA1 PHE 68 HD2 -0.02 0.01 -0.07 -0.04 7.28 7.16 1ijxA1 PHE 68 HE2 -0.02 0.00 -0.05 -0.04 7.38 7.28 1ijxA1 PHE 68 HZ -0.01 -0.00 -0.06 -0.04 7.32 7.20 1ijxA1 GLN 69 H -0.05 -0.03 -0.09 -0.55 8.47 7.76 1ijxA1 GLN 69 HA -0.09 0.22 0.17 -0.75 4.36 3.91 1ijxA1 GLN 69 HB2 -0.17 0.01 0.07 -0.04 2.15 2.02 1ijxA1 GLN 69 HB3 -0.42 -0.15 0.09 -0.04 2.02 1.50 1ijxA1 GLN 69 HG2 -0.27 -0.08 -0.01 -0.04 2.40 2.01 1ijxA1 GLN 69 HG3 -0.54 0.02 -0.21 -0.04 2.39 1.62 1ijxA1 GLN 69 HE21 -0.05 0.37 0.11 -0.04 6.97 7.35 1ijxA1 GLN 69 HE22 -0.09 -0.07 0.00 -0.04 7.69 7.49 1ijxA1 HIS 70 H -0.08 -0.08 -0.13 -0.55 8.41 7.57 1ijxA1 HIS 70 HA 0.03 0.23 0.60 -0.75 4.63 4.73 1ijxA1 HIS 70 HB2 0.05 -0.07 0.02 -0.04 3.26 3.22 1ijxA1 HIS 70 HB3 0.03 0.02 0.02 -0.04 3.20 3.23 1ijxA1 HIS 70 HD2 0.03 -0.04 0.01 -0.04 6.97 6.92 1ijxA1 HIS 70 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 1ijxA1 GLU 71 H 0.13 -0.03 -0.35 -0.55 8.60 7.81 1ijxA1 GLU 71 HA 0.07 0.27 0.73 -0.75 4.29 4.61 1ijxA1 GLU 71 HB2 0.10 -0.05 -0.13 -0.04 2.09 1.97 1ijxA1 GLU 71 HB3 0.07 -0.15 0.09 -0.04 1.99 1.96 1ijxA1 GLU 71 HG2 0.07 0.12 -0.11 -0.04 2.34 2.38 1ijxA1 GLU 71 HG3 0.16 0.09 -0.01 -0.04 2.34 2.53 1ijxA1 PRO 72 HA 0.11 0.08 0.36 -0.51 4.44 4.48 1ijxA1 PRO 72 HB2 -0.11 0.02 -0.04 -0.04 2.28 2.11 1ijxA1 PRO 72 HB3 -0.03 0.02 0.03 -0.04 2.02 2.00 1ijxA1 PRO 72 HG2 -0.16 0.17 -0.04 -0.04 2.03 1.96 1ijxA1 PRO 72 HG3 -0.03 0.05 -0.13 -0.04 2.03 1.88 1ijxA1 PRO 72 HD2 -0.18 0.04 0.06 -0.04 3.68 3.56 1ijxA1 PRO 72 HD3 -0.02 0.23 -0.14 -0.04 3.65 3.69 1ijxA1 ILE 73 H 0.08 0.10 0.10 -0.55 8.25 7.99 1ijxA1 ILE 73 HA -0.27 0.01 0.49 -0.75 4.18 3.65 1ijxA1 ILE 73 HB 0.10 -0.03 0.06 -0.04 1.89 1.97 1ijxA1 ILE 73 HG12 -0.09 0.02 -0.07 -0.04 1.49 1.31 1ijxA1 ILE 73 HG13 -0.21 0.08 0.04 -0.04 1.21 1.08 1ijxA1 ILE 73 HG23 -0.10 0.02 -0.12 -0.04 0.93 0.69 1ijxA1 ILE 73 HD13 0.05 -0.03 -0.23 -0.04 0.88 0.62 1ijxA1 LYS 74 H -0.20 0.07 0.24 -0.55 8.42 7.98 1ijxA1 LYS 74 HA -0.21 0.31 0.90 -0.75 4.32 4.57 1ijxA1 LYS 74 HB2 -0.24 -0.11 0.09 -0.04 1.87 1.56 1ijxA1 LYS 74 HB3 -0.27 0.07 0.09 -0.04 1.79 1.63 1ijxA1 LYS 74 HG2 -1.69 0.06 -0.04 -0.04 1.46 -0.25 1ijxA1 LYS 74 HG3 -0.46 0.04 -0.02 -0.04 1.46 0.97 1ijxA1 LYS 74 HD2 -0.27 0.28 0.14 -0.04 1.69 1.80 1ijxA1 LYS 74 HD3 -0.35 -0.09 0.07 -0.04 1.68 1.27 1ijxA1 LYS 74 HE2 -0.35 -0.03 0.03 -0.04 2.99 2.60 1ijxA1 LYS 74 HE3 -0.24 -0.04 0.00 -0.04 2.99 2.67 1ijxA1 PRO 75 HA 0.16 0.22 0.66 -0.51 4.44 4.97 1ijxA1 PRO 75 HB2 0.41 -0.05 0.02 -0.04 2.28 2.61 1ijxA1 PRO 75 HB3 0.22 0.02 0.07 -0.04 2.02 2.29 1ijxA1 PRO 75 HG2 0.25 -0.01 -0.00 -0.04 2.03 2.23 1ijxA1 PRO 75 HG3 0.02 0.09 -0.02 -0.04 2.03 2.09 1ijxA1 PRO 75 HD2 -0.17 0.14 0.17 -0.04 3.68 3.78 1ijxA1 PRO 75 HD3 -0.06 0.27 -0.02 -0.04 3.65 3.80 1ijxA1 CYS 76 H 0.12 0.45 0.23 -0.55 8.50 8.76 1ijxA1 CYS 76 HA -0.00 0.12 0.40 -0.75 4.58 4.35 1ijxA1 CYS 76 HB2 0.02 -0.10 0.07 -0.04 2.97 2.92 1ijxA1 CYS 76 HB3 -0.00 -0.10 0.04 -0.04 2.97 2.86 1ijxA1 LYS 77 H -0.02 0.20 0.14 -0.55 8.42 8.19 1ijxA1 LYS 77 HA -0.01 0.17 0.42 -0.75 4.32 4.15 1ijxA1 LYS 77 HB2 -0.03 0.12 0.14 -0.04 1.87 2.06 1ijxA1 LYS 77 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.77 1ijxA1 LYS 77 HG2 -0.04 -0.07 -0.20 -0.04 1.46 1.11 1ijxA1 LYS 77 HG3 -0.02 0.06 -0.01 -0.04 1.46 1.44 1ijxA1 LYS 77 HD2 -0.00 0.11 -0.01 -0.04 1.69 1.74 1ijxA1 LYS 77 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1ijxA1 LYS 77 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.82 1ijxA1 LYS 77 HE3 -0.00 -0.08 -0.21 -0.04 2.99 2.66 1ijxA1 SER 78 H -0.02 0.09 -0.26 -0.55 8.46 7.73 1ijxA1 SER 78 HA -0.06 0.10 0.40 -0.75 4.49 4.18 1ijxA1 SER 78 HB2 -0.04 0.05 0.02 -0.04 3.95 3.94 1ijxA1 SER 78 HB3 -0.03 0.03 0.05 -0.04 3.93 3.94 1ijxA1 VAL 79 H -0.00 0.23 -0.27 -0.55 8.24 7.65 1ijxA1 VAL 79 HA -0.03 0.06 0.47 -0.75 4.13 3.87 1ijxA1 VAL 79 HB 0.16 0.18 0.08 -0.04 2.12 2.50 1ijxA1 VAL 79 HG13 0.18 -0.01 -0.03 -0.04 0.97 1.07 1ijxA1 VAL 79 HG23 -0.02 -0.01 0.12 -0.04 0.95 1.01 1ijxA1 CYS 80 H -0.08 0.42 -0.20 -0.55 8.50 8.09 1ijxA1 CYS 80 HA -0.87 0.02 0.39 -0.75 4.58 3.37 1ijxA1 CYS 80 HB2 -0.19 0.09 0.04 -0.04 2.97 2.87 1ijxA1 CYS 80 HB3 -0.15 0.15 0.17 -0.04 2.97 3.10 1ijxA1 GLU 81 H -0.16 0.51 -0.14 -0.55 8.60 8.26 1ijxA1 GLU 81 HA -0.29 0.01 0.45 -0.75 4.29 3.70 1ijxA1 GLU 81 HB2 -0.11 0.09 0.13 -0.04 2.09 2.16 1ijxA1 GLU 81 HB3 -0.13 -0.02 0.03 -0.04 1.99 1.83 1ijxA1 GLU 81 HG2 -0.13 -0.08 0.03 -0.04 2.34 2.12 1ijxA1 GLU 81 HG3 -0.10 0.37 0.09 -0.04 2.34 2.65 1ijxA1 ARG 82 H -0.14 0.44 -0.26 -0.55 8.46 7.95 1ijxA1 ARG 82 HA -0.11 0.07 0.50 -0.75 4.34 4.05 1ijxA1 ARG 82 HB2 -0.07 0.08 0.16 -0.04 1.90 2.04 1ijxA1 ARG 82 HB3 -0.05 -0.06 0.02 -0.04 1.80 1.67 1ijxA1 ARG 82 HG2 -0.06 -0.02 0.03 -0.04 1.67 1.58 1ijxA1 ARG 82 HG3 -0.07 0.19 0.08 -0.04 1.67 1.83 1ijxA1 ARG 82 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.14 1ijxA1 ARG 82 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1ijxA1 ALA 83 H -0.17 0.50 -0.19 -0.55 8.40 7.99 1ijxA1 ALA 83 HA -0.02 -0.05 0.40 -0.75 4.34 3.92 1ijxA1 ALA 83 HB3 0.03 0.02 -0.01 -0.04 1.41 1.42 1ijxA1 ARG 84 H -0.60 0.68 -0.07 -0.55 8.46 7.92 1ijxA1 ARG 84 HA -1.62 -0.02 0.42 -0.75 4.34 2.37 1ijxA1 ARG 84 HB2 -1.63 0.09 0.12 -0.04 1.90 0.43 1ijxA1 ARG 84 HB3 -0.72 0.07 0.11 -0.04 1.80 1.22 1ijxA1 ARG 84 HG2 -0.68 -0.03 -0.05 -0.04 1.67 0.87 1ijxA1 ARG 84 HG3 -2.09 -0.04 0.05 -0.04 1.67 -0.44 1ijxA1 ARG 84 HD2 -0.74 -0.03 0.01 -0.04 3.22 2.42 1ijxA1 ARG 84 HD3 -0.42 0.03 -0.02 -0.04 3.22 2.76 1ijxA1 GLN 85 H -0.31 0.53 -0.21 -0.55 8.47 7.94 1ijxA1 GLN 85 HA -0.17 -0.01 0.41 -0.75 4.36 3.83 1ijxA1 GLN 85 HB2 -0.16 0.11 0.19 -0.04 2.15 2.25 1ijxA1 GLN 85 HB3 -0.12 0.07 0.19 -0.04 2.02 2.12 1ijxA1 GLN 85 HG2 -0.07 0.03 -0.09 -0.04 2.40 2.22 1ijxA1 GLN 85 HG3 -0.09 -0.05 0.07 -0.04 2.39 2.29 1ijxA1 GLN 85 HE21 -0.06 -0.03 -0.00 -0.04 6.97 6.84 1ijxA1 GLN 85 HE22 -0.07 -0.01 0.01 -0.04 7.69 7.58 1ijxA1 GLY 86 H -0.11 0.38 -0.20 -0.55 8.43 7.95 1ijxA1 GLY 86 HA2 -0.02 0.06 0.61 -0.51 4.01 4.15 1ijxA1 GLY 86 HA3 -0.01 0.15 0.39 -0.51 4.01 4.03 1ijxA1 CYS 87 H -0.04 0.41 -0.13 -0.55 8.50 8.19 1ijxA1 CYS 87 HA 0.11 0.14 0.83 -0.75 4.58 4.90 1ijxA1 CYS 87 HB2 0.29 0.14 0.06 -0.04 2.97 3.42 1ijxA1 CYS 87 HB3 0.30 -0.08 -0.01 -0.04 2.97 3.14 1ijxA1 GLU 88 H -0.07 0.75 0.12 -0.55 8.60 8.86 1ijxA1 GLU 88 HA 0.24 -0.07 0.36 -0.75 4.29 4.06 1ijxA1 GLU 88 HB2 -0.11 -0.07 0.15 -0.04 2.09 2.02 1ijxA1 GLU 88 HB3 -0.08 0.20 0.12 -0.04 1.99 2.19 1ijxA1 GLU 88 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.26 1ijxA1 GLU 88 HG3 0.05 -0.01 -0.30 -0.04 2.34 2.04 1ijxA1 PRO 89 HA 0.02 0.02 0.44 -0.51 4.44 4.41 1ijxA1 PRO 89 HB2 0.02 0.10 -0.02 -0.04 2.28 2.33 1ijxA1 PRO 89 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 1ijxA1 PRO 89 HG2 -0.01 0.16 0.07 -0.04 2.03 2.21 1ijxA1 PRO 89 HG3 -0.01 -0.04 0.04 -0.04 2.03 1.97 1ijxA1 PRO 89 HD2 0.01 0.18 -0.51 -0.04 3.68 3.32 1ijxA1 PRO 89 HD3 -0.03 0.13 0.02 -0.04 3.65 3.72 1ijxA1 ILE 90 H 0.09 0.34 -0.35 -0.55 8.25 7.78 1ijxA1 ILE 90 HA 0.08 0.06 0.48 -0.75 4.18 4.05 1ijxA1 ILE 90 HB 0.16 0.16 0.18 -0.04 1.89 2.35 1ijxA1 ILE 90 HG12 0.09 0.09 0.08 -0.04 1.49 1.71 1ijxA1 ILE 90 HG13 0.12 -0.01 0.05 -0.04 1.21 1.32 1ijxA1 ILE 90 HG23 0.27 -0.01 -0.13 -0.04 0.93 1.01 1ijxA1 ILE 90 HD13 0.11 -0.00 -0.02 -0.04 0.88 0.93 1ijxA1 LEU 91 H 0.19 0.41 -0.08 -0.55 8.37 8.34 1ijxA1 LEU 91 HA 0.29 0.03 0.26 -0.75 4.35 4.18 1ijxA1 LEU 91 HB2 0.24 0.11 -0.02 -0.04 1.64 1.92 1ijxA1 LEU 91 HB3 0.27 -0.10 -0.40 -0.04 1.64 1.36 1ijxA1 LEU 91 HG 0.27 0.07 -0.07 -0.04 1.64 1.86 1ijxA1 LEU 91 HD13 0.39 -0.00 -0.28 -0.04 0.93 0.99 1ijxA1 LEU 91 HD23 0.18 -0.01 -0.09 -0.04 0.89 0.93 1ijxA1 ILE 92 H 0.10 0.51 -0.22 -0.55 8.25 8.09 1ijxA1 ILE 92 HA 0.05 0.11 0.48 -0.75 4.18 4.06 1ijxA1 ILE 92 HB 0.02 0.08 0.14 -0.04 1.89 2.09 1ijxA1 ILE 92 HG12 0.06 -0.01 0.08 -0.04 1.49 1.58 1ijxA1 ILE 92 HG13 0.09 0.14 0.10 -0.04 1.21 1.49 1ijxA1 ILE 92 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1ijxA1 ILE 92 HD13 0.03 -0.04 -0.05 -0.04 0.88 0.77 1ijxA1 LYS 93 H -0.07 0.46 -0.19 -0.55 8.42 8.07 1ijxA1 LYS 93 HA -0.19 -0.03 0.42 -0.75 4.32 3.77 1ijxA1 LYS 93 HB2 -0.22 0.02 0.17 -0.04 1.87 1.80 1ijxA1 LYS 93 HB3 -0.53 0.17 0.15 -0.04 1.79 1.54 1ijxA1 LYS 93 HG2 -1.11 0.00 -0.10 -0.04 1.46 0.21 1ijxA1 LYS 93 HG3 -0.33 -0.06 0.10 -0.04 1.46 1.14 1ijxA1 LYS 93 HD2 -0.17 -0.02 0.02 -0.04 1.69 1.48 1ijxA1 LYS 93 HD3 -0.39 0.02 0.00 -0.04 1.68 1.28 1ijxA1 LYS 93 HE2 -0.16 -0.00 -0.01 -0.04 2.99 2.78 1ijxA1 LYS 93 HE3 -0.10 -0.03 0.02 -0.04 2.99 2.83 1ijxA1 TYR 94 H 0.01 0.34 -0.68 -0.55 8.29 7.42 1ijxA1 TYR 94 HA 0.00 0.15 0.90 -0.75 4.56 4.86 1ijxA1 TYR 94 HB2 0.15 0.03 0.06 -0.04 3.06 3.25 1ijxA1 TYR 94 HB3 0.08 -0.07 0.15 -0.04 2.98 3.10 1ijxA1 TYR 94 HD2 0.06 0.07 -0.04 -0.04 7.15 7.20 1ijxA1 TYR 94 HE2 0.04 -0.04 -0.03 -0.04 6.85 6.78 1ijxA1 ARG 95 H -0.03 0.42 -0.23 -0.55 8.46 8.07 1ijxA1 ARG 95 HA -0.06 0.03 0.39 -0.75 4.34 3.95 1ijxA1 ARG 95 HB2 -0.18 0.07 -0.09 -0.04 1.90 1.66 1ijxA1 ARG 95 HB3 -0.14 -0.07 0.18 -0.04 1.80 1.72 1ijxA1 ARG 95 HG2 -0.05 0.01 0.05 -0.04 1.67 1.64 1ijxA1 ARG 95 HG3 -0.04 0.03 -0.09 -0.04 1.67 1.53 1ijxA1 ARG 95 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1ijxA1 ARG 95 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.11 1ijxA1 HIS 96 H 0.07 0.49 0.02 -0.55 8.41 8.45 1ijxA1 HIS 96 HA 0.07 0.07 0.61 -0.75 4.63 4.62 1ijxA1 HIS 96 HB2 0.12 -0.01 -0.10 -0.04 3.26 3.23 1ijxA1 HIS 96 HB3 0.09 -0.07 0.07 -0.04 3.20 3.24 1ijxA1 HIS 96 HD2 0.12 -0.04 -0.11 -0.04 6.97 6.89 1ijxA1 HIS 96 HE1 0.01 -0.10 0.04 -0.04 7.75 7.67 1ijxA1 SER 97 H 0.21 0.27 0.12 -0.55 8.46 8.51 1ijxA1 SER 97 HA 0.20 0.15 0.62 -0.75 4.49 4.71 1ijxA1 SER 97 HB2 0.16 -0.03 0.07 -0.04 3.95 4.10 1ijxA1 SER 97 HB3 0.12 0.08 -0.15 -0.04 3.93 3.94 1ijxA1 TRP 98 H 0.37 0.12 0.09 -0.55 7.97 8.01 1ijxA1 TRP 98 HA 0.11 0.09 0.41 -0.75 4.62 4.48 1ijxA1 TRP 98 HB2 0.05 -0.02 0.13 -0.04 3.23 3.34 1ijxA1 TRP 98 HB3 0.05 -0.02 0.05 -0.04 3.23 3.27 1ijxA1 TRP 98 HD1 0.04 -0.08 -0.26 -0.04 7.22 6.89 1ijxA1 TRP 98 HE1 0.01 0.48 0.01 -0.04 10.20 10.66 1ijxA1 TRP 98 HE3 0.08 -0.02 -0.07 -0.04 7.59 7.54 1ijxA1 TRP 98 HZ2 -0.29 0.02 -0.02 -0.04 7.44 7.11 1ijxA1 TRP 98 HZ3 0.06 -0.01 -0.14 -0.04 7.13 7.00 1ijxA1 TRP 98 HH2 0.01 -0.06 -0.17 -0.04 7.19 6.92 1ijxA1 PRO 99 HA 0.03 0.07 0.47 -0.51 4.44 4.50 1ijxA1 PRO 99 HB2 -0.04 -0.10 -0.00 -0.04 2.28 2.10 1ijxA1 PRO 99 HB3 -0.02 0.11 0.11 -0.04 2.02 2.18 1ijxA1 PRO 99 HG2 -0.43 -0.06 0.04 -0.04 2.03 1.53 1ijxA1 PRO 99 HG3 -0.05 0.08 0.04 -0.04 2.03 2.06 1ijxA1 PRO 99 HD2 -0.89 0.04 0.20 -0.04 3.68 2.99 1ijxA1 PRO 99 HD3 -0.09 0.26 0.23 -0.04 3.65 4.00 1ijxA1 GLU 100 H 0.04 0.17 0.15 -0.55 8.60 8.42 1ijxA1 GLU 100 HA 0.08 0.08 0.35 -0.75 4.29 4.06 1ijxA1 GLU 100 HB2 0.05 0.03 0.14 -0.04 2.09 2.27 1ijxA1 GLU 100 HB3 0.04 -0.01 0.10 -0.04 1.99 2.08 1ijxA1 GLU 100 HG2 0.05 0.05 -0.13 -0.04 2.34 2.27 1ijxA1 GLU 100 HG3 0.06 -0.01 0.05 -0.04 2.34 2.40 1ijxA1 SER 101 H 0.00 0.03 -0.25 -0.55 8.46 7.70 1ijxA1 SER 101 HA 0.01 0.14 0.35 -0.75 4.49 4.23 1ijxA1 SER 101 HB2 -0.07 0.08 0.04 -0.04 3.95 3.96 1ijxA1 SER 101 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 1ijxA1 LEU 102 H -0.06 0.34 -0.55 -0.55 8.37 7.55 1ijxA1 LEU 102 HA 0.12 0.26 0.75 -0.75 4.35 4.72 1ijxA1 LEU 102 HB2 -0.62 0.02 -0.01 -0.04 1.64 0.99 1ijxA1 LEU 102 HB3 0.28 -0.05 0.07 -0.04 1.64 1.91 1ijxA1 LEU 102 HG -0.14 -0.11 -0.23 -0.04 1.64 1.12 1ijxA1 LEU 102 HD13 -0.40 -0.01 -0.06 -0.04 0.93 0.42 1ijxA1 LEU 102 HD23 -0.26 0.05 -0.17 -0.04 0.89 0.48 1ijxA1 ALA 103 H 0.13 0.44 -0.29 -0.55 8.40 8.13 1ijxA1 ALA 103 HA 0.37 -0.03 0.35 -0.75 4.34 4.28 1ijxA1 ALA 103 HB3 0.13 -0.00 0.06 -0.04 1.41 1.56 1ijxA1 CYS 104 H 0.15 0.11 0.18 -0.55 8.50 8.39 1ijxA1 CYS 104 HA 0.09 0.17 0.39 -0.75 4.58 4.48 1ijxA1 CYS 104 HB2 -0.04 -0.03 0.10 -0.04 2.97 2.96 1ijxA1 CYS 104 HB3 -0.05 0.01 0.08 -0.04 2.97 2.98 1ijxA1 ASP 105 H 0.05 0.07 -0.11 -0.55 8.40 7.86 1ijxA1 ASP 105 HA 0.03 0.06 0.36 -0.75 4.63 4.33 1ijxA1 ASP 105 HB2 0.05 -0.01 0.01 -0.04 2.71 2.72 1ijxA1 ASP 105 HB3 0.06 0.06 0.04 -0.04 2.70 2.82 1ijxA1 GLU 106 H 0.05 0.26 -0.72 -0.55 8.60 7.65 1ijxA1 GLU 106 HA 0.01 0.16 0.75 -0.75 4.29 4.45 1ijxA1 GLU 106 HB2 0.05 0.17 -0.02 -0.04 2.09 2.25 1ijxA1 GLU 106 HB3 0.02 0.03 0.08 -0.04 1.99 2.09 1ijxA1 GLU 106 HG2 0.06 -0.15 -0.15 -0.04 2.34 2.06 1ijxA1 GLU 106 HG3 0.05 0.02 -0.03 -0.04 2.34 2.34 1ijxA1 LEU 107 H -0.02 0.32 -0.19 -0.55 8.37 7.93 1ijxA1 LEU 107 HA -0.10 0.13 0.45 -0.75 4.35 4.08 1ijxA1 LEU 107 HB2 -0.03 -0.01 0.15 -0.04 1.64 1.70 1ijxA1 LEU 107 HB3 -0.06 0.02 -0.04 -0.04 1.64 1.52 1ijxA1 LEU 107 HG 0.09 0.06 0.02 -0.04 1.64 1.77 1ijxA1 LEU 107 HD13 0.15 -0.00 -0.11 -0.04 0.93 0.92 1ijxA1 LEU 107 HD23 0.05 0.02 -0.05 -0.04 0.89 0.86 1ijxA1 PRO 108 HA -0.24 -0.03 0.39 -0.51 4.44 4.05 1ijxA1 PRO 108 HB2 -0.98 0.03 -0.03 -0.04 2.28 1.26 1ijxA1 PRO 108 HB3 -0.31 -0.02 -0.03 -0.04 2.02 1.62 1ijxA1 PRO 108 HG2 -0.08 0.03 0.03 -0.04 2.03 1.97 1ijxA1 PRO 108 HG3 -0.11 -0.09 0.04 -0.04 2.03 1.83 1ijxA1 PRO 108 HD2 -0.15 0.25 -0.12 -0.04 3.68 3.62 1ijxA1 PRO 108 HD3 -0.08 0.12 0.14 -0.04 3.65 3.79 1ijxA1 VAL 109 H -0.23 0.11 0.18 -0.55 8.24 7.75 1ijxA1 VAL 109 HA -0.17 0.19 0.70 -0.75 4.13 4.09 1ijxA1 VAL 109 HB -0.17 -0.13 0.29 -0.04 2.12 2.06 1ijxA1 VAL 109 HG13 -0.06 -0.04 -0.03 -0.04 0.97 0.80 1ijxA1 VAL 109 HG23 -0.16 0.09 0.06 -0.04 0.95 0.90 1ijxA1 TYR 110 H -0.12 0.31 -0.02 -0.55 8.29 7.91 1ijxA1 TYR 110 HA -0.02 0.05 0.21 -0.75 4.56 4.05 1ijxA1 TYR 110 HB2 -0.01 0.02 0.06 -0.04 3.06 3.09 1ijxA1 TYR 110 HB3 -0.00 0.01 0.06 -0.04 2.98 3.00 1ijxA1 TYR 110 HD2 -0.01 -0.01 -0.01 -0.04 7.15 7.09 1ijxA1 TYR 110 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.79 1ijxA1 ASP 111 H 0.04 0.08 -0.44 -0.55 8.40 7.53 1ijxA1 ASP 111 HA 0.06 0.25 0.94 -0.75 4.63 5.14 1ijxA1 ASP 111 HB2 0.05 0.02 0.17 -0.04 2.71 2.90 1ijxA1 ASP 111 HB3 0.06 -0.01 -0.02 -0.04 2.70 2.68 1ijxA1 ARG 112 H -0.01 0.46 -0.12 -0.55 8.46 8.24 1ijxA1 ARG 112 HA 0.03 0.20 0.92 -0.75 4.34 4.74 1ijxA1 ARG 112 HB2 -0.10 -0.01 0.03 -0.04 1.90 1.78 1ijxA1 ARG 112 HB3 -0.13 -0.02 0.32 -0.04 1.80 1.93 1ijxA1 ARG 112 HG2 -0.16 -0.14 -0.04 -0.04 1.67 1.28 1ijxA1 ARG 112 HG3 -0.10 0.01 0.01 -0.04 1.67 1.55 1ijxA1 ARG 112 HD2 -0.40 0.00 0.14 -0.04 3.22 2.92 1ijxA1 ARG 112 HD3 -1.09 0.02 0.05 -0.04 3.22 2.15 1ijxA1 GLY 113 H -0.08 0.11 0.20 -0.55 8.43 8.12 1ijxA1 GLY 113 HA2 -0.02 -0.02 0.28 -0.51 4.01 3.74 1ijxA1 GLY 113 HA3 0.01 0.25 0.86 -0.51 4.01 4.62 1ijxA1 VAL 114 H -0.10 0.17 0.14 -0.55 8.24 7.89 1ijxA1 VAL 114 HA -0.02 0.13 0.71 -0.75 4.13 4.20 1ijxA1 VAL 114 HB 0.05 0.08 -0.13 -0.04 2.12 2.07 1ijxA1 VAL 114 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.87 1ijxA1 VAL 114 HG23 0.04 0.01 -0.01 -0.04 0.95 0.95 1ijxA1 CYS 115 H -0.02 0.26 0.19 -0.55 8.50 8.38 1ijxA1 CYS 115 HA -0.08 0.24 0.78 -0.75 4.58 4.77 1ijxA1 CYS 115 HB2 -0.02 0.07 -0.19 -0.04 2.97 2.80 1ijxA1 CYS 115 HB3 -0.07 0.03 -0.21 -0.04 2.97 2.68 1ijxA1 ILE 116 H 0.01 0.61 0.29 -0.55 8.25 8.61 1ijxA1 ILE 116 HA 0.04 0.15 0.92 -0.75 4.18 4.54 1ijxA1 ILE 116 HB -0.06 0.02 -0.11 -0.04 1.89 1.70 1ijxA1 ILE 116 HG12 0.23 0.03 -0.08 -0.04 1.49 1.63 1ijxA1 ILE 116 HG13 0.04 -0.00 0.08 -0.04 1.21 1.29 1ijxA1 ILE 116 HG23 -0.02 0.02 -0.21 -0.04 0.93 0.69 1ijxA1 ILE 116 HD13 -0.29 0.00 -0.04 -0.04 0.88 0.51 1ijxA1 SER 117 H 0.07 0.28 0.22 -0.55 8.46 8.48 1ijxA1 SER 117 HA -0.11 0.11 0.85 -0.75 4.49 4.58 1ijxA1 SER 117 HB2 -0.03 -0.12 -0.04 -0.04 3.95 3.72 1ijxA1 SER 117 HB3 -0.03 -0.00 0.02 -0.04 3.93 3.88 1ijxA1 PRO 118 HA -0.32 0.14 0.63 -0.51 4.44 4.38 1ijxA1 PRO 118 HB2 -0.24 0.06 0.03 -0.04 2.28 2.08 1ijxA1 PRO 118 HB3 -0.94 0.01 0.09 -0.04 2.02 1.14 1ijxA1 PRO 118 HG2 -0.26 0.03 -0.02 -0.04 2.03 1.74 1ijxA1 PRO 118 HG3 -0.34 0.00 0.05 -0.04 2.03 1.70 1ijxA1 PRO 118 HD2 -0.34 0.03 0.25 -0.04 3.68 3.58 1ijxA1 PRO 118 HD3 -1.34 0.13 0.13 -0.04 3.65 2.53 1ijxA1 GLU 119 H -0.05 0.32 0.18 -0.55 8.60 8.51 1ijxA1 GLU 119 HA -0.05 0.06 0.59 -0.75 4.29 4.14 1ijxA1 GLU 119 HB2 -0.02 0.05 -0.25 -0.04 2.09 1.82 1ijxA1 GLU 119 HB3 0.00 0.02 -0.03 -0.04 1.99 1.94 1ijxA1 GLU 119 HG2 -0.01 0.14 -0.01 -0.04 2.34 2.42 1ijxA1 GLU 119 HG3 -0.02 -0.06 0.12 -0.04 2.34 2.34 1ijxA1 ALA 120 H -0.02 0.09 0.11 -0.55 8.40 8.04 1ijxA1 ALA 120 HA -0.00 0.02 0.45 -0.75 4.34 4.06 1ijxA1 ALA 120 HB3 -0.01 0.02 0.09 -0.04 1.41 1.48 1ijxA1 ILE 121 H 0.01 0.10 0.23 -0.55 8.25 8.03 1ijxA1 ILE 121 HA 0.01 0.17 0.76 -0.75 4.18 4.37 1ijxA1 ILE 121 HB 0.02 0.07 0.06 -0.04 1.89 2.01 1ijxA1 ILE 121 HG12 0.01 0.01 -0.08 -0.04 1.49 1.39 1ijxA1 ILE 121 HG13 0.02 0.01 0.08 -0.04 1.21 1.29 1ijxA1 ILE 121 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.84 1ijxA1 ILE 121 HD13 0.02 0.00 -0.05 -0.04 0.88 0.81 1ijxA1 VAL 122 H 0.01 0.18 0.10 -0.55 8.24 7.99 1ijxA1 VAL 122 HA 0.00 0.16 0.85 -0.75 4.13 4.39 1ijxA1 VAL 122 HB 0.01 -0.01 0.20 -0.04 2.12 2.27 1ijxA1 VAL 122 HG13 0.00 0.00 -0.07 -0.04 0.97 0.86 1ijxA1 VAL 122 HG23 0.01 0.01 -0.04 -0.04 0.95 0.88 1ijxA1 THR 123 H 0.00 0.36 0.16 -0.55 8.28 8.26 1ijxA1 THR 123 HA 0.00 0.14 0.65 -0.75 4.39 4.43 1ijxA1 THR 123 HB 0.01 0.08 -0.24 -0.04 4.32 4.13 1ijxA1 THR 123 HG23 0.00 0.03 -0.18 -0.04 1.22 1.04 1ijxA1 ALA 124 H 0.00 -0.08 0.20 -0.55 8.40 7.98 1ijxA1 ALA 124 HA -0.00 0.23 0.80 -0.75 4.34 4.62 1ijxA1 ALA 124 HB3 0.00 0.02 -0.01 -0.04 1.41 1.39 1ijxA1 ASP 125 H 0.00 -0.15 0.11 -0.55 8.40 7.81 1ijxA1 ASP 125 HA -0.00 0.09 0.15 -0.75 4.63 4.12 1ijxA1 ASP 125 HB2 0.00 0.07 0.07 -0.04 2.71 2.81 1ijxA1 ASP 125 HB3 0.00 -0.01 0.11 -0.04 2.70 2.76