============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 2 0.900 12.060 -1.183 -3.006 -99.200 -91.000 PHE 8 1.000 0.614 -11.850 -6.780 -99.200 -91.000 HIS 33 0.900 -0.625 3.426 1.950 -99.200 -91.000 HIS 43 0.900 -0.205 5.263 -5.274 -99.200 -91.000 PHE 47 1.000 2.949 5.885 -5.357 -99.200 -91.000 TYR 49 0.840 4.076 -1.586 -1.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iw4A9 ALA 1 HA -0.04 -0.07 0.20 -0.75 4.34 3.67 1iw4A9 ALA 1 HB3 0.02 0.00 0.15 -0.04 1.41 1.55 1iw4A9 HIS 2 H -0.04 -0.00 0.10 -0.55 8.41 7.92 1iw4A9 HIS 2 HA -0.26 0.31 0.72 -0.75 4.63 4.64 1iw4A9 HIS 2 HB2 -0.09 -0.04 -0.06 -0.04 3.26 3.03 1iw4A9 HIS 2 HB3 -0.14 -0.20 0.19 -0.04 3.20 3.01 1iw4A9 HIS 2 HD2 -0.12 -0.06 0.12 -0.04 6.97 6.86 1iw4A9 HIS 2 HE1 -0.04 -0.04 -0.01 -0.04 7.75 7.61 1iw4A9 MET 3 H -0.08 0.13 0.13 -0.55 8.47 8.11 1iw4A9 MET 3 HA -0.57 0.06 0.45 -0.75 4.52 3.70 1iw4A9 MET 3 HB2 -0.06 0.18 0.19 -0.04 2.15 2.42 1iw4A9 MET 3 HB3 -0.07 -0.12 0.26 -0.04 2.03 2.06 1iw4A9 MET 3 HG2 0.02 -0.16 0.20 -0.04 2.63 2.65 1iw4A9 MET 3 HG3 0.13 -0.06 0.24 -0.04 2.56 2.82 1iw4A9 MET 3 HE3 -0.04 -0.06 0.07 -0.04 2.10 2.03 1iw4A9 ASP 4 H -0.08 0.63 0.28 -0.55 8.40 8.68 1iw4A9 ASP 4 HA 0.10 0.20 0.87 -0.75 4.63 5.05 1iw4A9 ASP 4 HB2 0.10 -0.01 0.06 -0.04 2.71 2.81 1iw4A9 ASP 4 HB3 0.13 -0.02 0.14 -0.04 2.70 2.91 1iw4A9 CYS 5 H 0.17 0.23 -0.09 -0.55 8.50 8.26 1iw4A9 CYS 5 HA 0.12 0.21 0.77 -0.75 4.58 4.92 1iw4A9 CYS 5 HB2 -0.03 0.07 -0.16 -0.04 2.97 2.81 1iw4A9 CYS 5 HB3 0.08 0.02 0.07 -0.04 2.97 3.10 1iw4A9 THR 6 H 0.04 0.07 0.06 -0.55 8.28 7.90 1iw4A9 THR 6 HA 0.19 0.14 0.30 -0.75 4.39 4.27 1iw4A9 THR 6 HB 0.05 -0.07 0.03 -0.04 4.32 4.28 1iw4A9 THR 6 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 1iw4A9 GLU 7 H -0.01 -0.02 -0.38 -0.55 8.60 7.64 1iw4A9 GLU 7 HA -0.10 -0.00 0.23 -0.75 4.29 3.66 1iw4A9 GLU 7 HB2 -0.23 0.02 0.11 -0.04 2.09 1.95 1iw4A9 GLU 7 HB3 -0.09 0.13 0.08 -0.04 1.99 2.07 1iw4A9 GLU 7 HG2 -0.30 0.01 -0.25 -0.04 2.34 1.77 1iw4A9 GLU 7 HG3 -0.66 0.00 0.09 -0.04 2.34 1.74 1iw4A9 PHE 8 H 0.03 0.01 -0.06 -0.55 8.34 7.77 1iw4A9 PHE 8 HA 0.01 0.07 0.50 -0.75 4.62 4.44 1iw4A9 PHE 8 HB2 0.01 0.19 -0.00 -0.04 3.15 3.31 1iw4A9 PHE 8 HB3 0.01 -0.32 0.22 -0.04 3.06 2.93 1iw4A9 PHE 8 HD2 0.02 -0.03 -0.07 -0.04 7.28 7.15 1iw4A9 PHE 8 HE2 0.02 -0.04 -0.03 -0.04 7.38 7.30 1iw4A9 PHE 8 HZ 0.02 -0.07 -0.01 -0.04 7.32 7.22 1iw4A9 ASN 9 H 0.22 0.13 0.13 -0.55 8.53 8.46 1iw4A9 ASN 9 HA 0.07 0.09 0.51 -0.75 4.76 4.67 1iw4A9 ASN 9 HB2 0.04 0.04 0.10 -0.04 2.88 3.01 1iw4A9 ASN 9 HB3 0.04 -0.01 0.08 -0.04 2.79 2.86 1iw4A9 ASN 9 HD21 0.04 0.00 0.03 -0.04 7.03 7.07 1iw4A9 ASN 9 HD22 0.05 0.01 0.02 -0.04 7.74 7.78 1iw4A9 PRO 10 HA 0.03 0.12 0.60 -0.51 4.44 4.68 1iw4A9 PRO 10 HB2 0.03 0.03 0.14 -0.04 2.28 2.44 1iw4A9 PRO 10 HB3 0.02 0.01 0.07 -0.04 2.02 2.09 1iw4A9 PRO 10 HG2 0.05 0.04 0.12 -0.04 2.03 2.19 1iw4A9 PRO 10 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1iw4A9 PRO 10 HD2 0.16 0.11 -0.01 -0.04 3.68 3.89 1iw4A9 PRO 10 HD3 0.06 0.05 0.19 -0.04 3.65 3.90 1iw4A9 LEU 11 H 0.03 0.29 -0.03 -0.55 8.37 8.12 1iw4A9 LEU 11 HA 0.04 0.03 0.20 -0.75 4.35 3.87 1iw4A9 LEU 11 HB2 0.01 0.10 0.05 -0.04 1.64 1.75 1iw4A9 LEU 11 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.52 1iw4A9 LEU 11 HG -0.01 -0.15 -0.00 -0.04 1.64 1.44 1iw4A9 LEU 11 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 1iw4A9 LEU 11 HD23 -0.02 0.03 0.03 -0.04 0.89 0.89 1iw4A9 CYS 12 H -0.00 0.12 0.02 -0.55 8.50 8.09 1iw4A9 CYS 12 HA -0.00 -0.07 0.20 -0.75 4.58 3.96 1iw4A9 CYS 12 HB2 -0.03 -0.11 -0.37 -0.04 2.97 2.42 1iw4A9 CYS 12 HB3 -0.04 0.24 -0.29 -0.04 2.97 2.84 1iw4A9 ARG 13 H 0.01 0.15 -0.10 -0.55 8.46 7.96 1iw4A9 ARG 13 HA -0.00 0.12 0.68 -0.75 4.34 4.39 1iw4A9 ARG 13 HB2 0.00 -0.08 0.21 -0.04 1.90 1.99 1iw4A9 ARG 13 HB3 0.01 0.02 0.04 -0.04 1.80 1.82 1iw4A9 ARG 13 HG2 0.01 -0.08 0.02 -0.04 1.67 1.59 1iw4A9 ARG 13 HG3 0.02 0.41 -0.15 -0.04 1.67 1.91 1iw4A9 ARG 13 HD2 0.02 -0.13 -0.18 -0.04 3.22 2.88 1iw4A9 ARG 13 HD3 0.01 -0.07 -0.14 -0.04 3.22 2.98 1iw4A9 CYS 14 H -0.01 0.19 -0.89 -0.55 8.50 7.25 1iw4A9 CYS 14 HA -0.00 0.15 0.80 -0.75 4.58 4.78 1iw4A9 CYS 14 HB2 -0.00 -0.07 -0.04 -0.04 2.97 2.81 1iw4A9 CYS 14 HB3 -0.00 0.09 -0.02 -0.04 2.97 3.01 1iw4A9 ASN 15 H -0.00 0.17 0.06 -0.55 8.53 8.21 1iw4A9 ASN 15 HA -0.01 0.18 0.71 -0.75 4.76 4.88 1iw4A9 ASN 15 HB2 -0.01 0.03 0.09 -0.04 2.88 2.96 1iw4A9 ASN 15 HB3 -0.00 0.01 -0.05 -0.04 2.79 2.70 1iw4A9 ASN 15 HD21 -0.01 -0.08 0.06 -0.04 7.03 6.96 1iw4A9 ASN 15 HD22 -0.01 0.05 0.02 -0.04 7.74 7.76 1iw4A9 LYS 16 H -0.00 0.06 0.05 -0.55 8.42 7.97 1iw4A9 LYS 16 HA -0.00 0.09 0.25 -0.75 4.32 3.90 1iw4A9 LYS 16 HB2 -0.00 0.11 0.08 -0.04 1.87 2.01 1iw4A9 LYS 16 HB3 -0.00 0.03 0.12 -0.04 1.79 1.89 1iw4A9 LYS 16 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.39 1iw4A9 LYS 16 HG3 -0.00 -0.02 -0.25 -0.04 1.46 1.14 1iw4A9 LYS 16 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 1iw4A9 LYS 16 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.55 1iw4A9 LYS 16 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 1iw4A9 LYS 16 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1iw4A9 MET 17 H 0.00 0.09 0.06 -0.55 8.47 8.07 1iw4A9 MET 17 HA 0.01 -0.07 0.38 -0.75 4.52 4.09 1iw4A9 MET 17 HB2 0.00 0.10 0.23 -0.04 2.15 2.44 1iw4A9 MET 17 HB3 0.00 -0.02 0.21 -0.04 2.03 2.18 1iw4A9 MET 17 HG2 0.01 0.02 0.19 -0.04 2.63 2.81 1iw4A9 MET 17 HG3 0.02 -0.12 0.10 -0.04 2.56 2.52 1iw4A9 MET 17 HE3 0.00 0.01 0.06 -0.04 2.10 2.12 1iw4A9 LEU 18 H 0.00 1.09 0.15 -0.55 8.37 9.06 1iw4A9 LEU 18 HA 0.00 0.06 0.44 -0.75 4.35 4.10 1iw4A9 LEU 18 HB2 0.00 0.01 0.13 -0.04 1.64 1.75 1iw4A9 LEU 18 HB3 0.00 0.16 -0.14 -0.04 1.64 1.62 1iw4A9 LEU 18 HG 0.00 0.00 -0.15 -0.04 1.64 1.45 1iw4A9 LEU 18 HD13 0.00 0.00 0.05 -0.04 0.93 0.95 1iw4A9 LEU 18 HD23 0.00 -0.02 -0.18 -0.04 0.89 0.64 1iw4A9 GLY 19 H -0.00 0.08 0.06 -0.55 8.43 8.02 1iw4A9 GLY 19 HA2 -0.00 0.17 0.71 -0.51 4.01 4.38 1iw4A9 GLY 19 HA3 -0.01 -0.08 0.43 -0.51 4.01 3.85 1iw4A9 ASP 20 H -0.01 0.06 0.17 -0.55 8.40 8.07 1iw4A9 ASP 20 HA -0.02 0.09 0.35 -0.75 4.63 4.30 1iw4A9 ASP 20 HB2 -0.04 0.02 0.09 -0.04 2.71 2.73 1iw4A9 ASP 20 HB3 -0.03 -0.05 0.15 -0.04 2.70 2.73 1iw4A9 LEU 21 H -0.03 0.12 0.06 -0.55 8.37 7.97 1iw4A9 LEU 21 HA -0.07 0.12 0.63 -0.75 4.35 4.28 1iw4A9 LEU 21 HB2 -0.02 0.14 -0.12 -0.04 1.64 1.60 1iw4A9 LEU 21 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.55 1iw4A9 LEU 21 HG -0.02 0.07 -0.08 -0.04 1.64 1.57 1iw4A9 LEU 21 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.82 1iw4A9 LEU 21 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.80 1iw4A9 ILE 22 H -0.22 0.52 0.20 -0.55 8.25 8.21 1iw4A9 ILE 22 HA -0.05 0.13 0.76 -0.75 4.18 4.26 1iw4A9 ILE 22 HB -0.17 -0.01 -0.00 -0.04 1.89 1.66 1iw4A9 ILE 22 HG12 0.09 -0.17 -0.21 -0.04 1.49 1.15 1iw4A9 ILE 22 HG13 -0.13 0.04 -0.17 -0.04 1.21 0.91 1iw4A9 ILE 22 HG23 -0.79 -0.04 0.03 -0.04 0.93 0.09 1iw4A9 ILE 22 HD13 0.05 -0.01 -0.44 -0.04 0.88 0.43 1iw4A9 CYS 23 H 0.04 0.22 -0.09 -0.55 8.50 8.12 1iw4A9 CYS 23 HA 0.04 0.12 0.87 -0.75 4.58 4.85 1iw4A9 CYS 23 HB2 0.02 0.04 0.23 -0.04 2.97 3.22 1iw4A9 CYS 23 HB3 0.02 -0.03 -0.02 -0.04 2.97 2.91 1iw4A9 ALA 24 H 0.18 0.34 -0.01 -0.55 8.40 8.36 1iw4A9 ALA 24 HA 0.25 0.06 0.47 -0.75 4.34 4.37 1iw4A9 ALA 24 HB3 0.46 0.02 -0.06 -0.04 1.41 1.80 1iw4A9 VAL 25 H 0.05 0.33 -0.06 -0.55 8.24 8.00 1iw4A9 VAL 25 HA -0.07 0.32 0.84 -0.75 4.13 4.47 1iw4A9 VAL 25 HB -0.02 0.06 -0.20 -0.04 2.12 1.92 1iw4A9 VAL 25 HG13 -0.05 0.09 -0.02 -0.04 0.97 0.95 1iw4A9 VAL 25 HG23 -0.06 -0.05 -0.27 -0.04 0.95 0.53 1iw4A9 ILE 26 H -0.18 0.07 -0.15 -0.55 8.25 7.45 1iw4A9 ILE 26 HA -0.35 0.16 0.75 -0.75 4.18 3.99 1iw4A9 ILE 26 HB -0.42 -0.00 0.17 -0.04 1.89 1.60 1iw4A9 ILE 26 HG12 -0.29 0.02 0.18 -0.04 1.49 1.37 1iw4A9 ILE 26 HG13 -0.47 0.01 0.01 -0.04 1.21 0.72 1iw4A9 ILE 26 HG23 -1.71 0.01 0.06 -0.04 0.93 -0.75 1iw4A9 ILE 26 HD13 -0.60 0.08 -0.38 -0.04 0.88 -0.06 1iw4A9 GLY 27 H -0.12 0.25 -0.02 -0.55 8.43 7.99 1iw4A9 GLY 27 HA2 -0.06 0.08 0.40 -0.51 4.01 3.92 1iw4A9 GLY 27 HA3 -0.07 0.12 0.44 -0.51 4.01 3.99 1iw4A9 ASP 28 H -0.09 0.83 0.09 -0.55 8.40 8.68 1iw4A9 ASP 28 HA -0.04 0.13 0.49 -0.75 4.63 4.46 1iw4A9 ASP 28 HB2 -0.02 -0.01 0.20 -0.04 2.71 2.83 1iw4A9 ASP 28 HB3 -0.03 0.09 -0.09 -0.04 2.70 2.64 1iw4A9 ALA 29 H -0.10 -0.04 -0.21 -0.55 8.40 7.51 1iw4A9 ALA 29 HA -0.03 0.26 0.91 -0.75 4.34 4.72 1iw4A9 ALA 29 HB3 -0.07 0.05 0.11 -0.04 1.41 1.46 1iw4A9 LYS 30 H -0.02 0.24 -0.10 -0.55 8.42 7.99 1iw4A9 LYS 30 HA -0.01 0.33 0.99 -0.75 4.32 4.89 1iw4A9 LYS 30 HB2 -0.02 -0.07 -0.07 -0.04 1.87 1.68 1iw4A9 LYS 30 HB3 -0.00 -0.00 0.10 -0.04 1.79 1.85 1iw4A9 LYS 30 HG2 0.02 -0.02 -0.37 -0.04 1.46 1.05 1iw4A9 LYS 30 HG3 0.01 0.05 -0.28 -0.04 1.46 1.20 1iw4A9 LYS 30 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.54 1iw4A9 LYS 30 HD3 0.00 -0.02 -0.10 -0.04 1.68 1.52 1iw4A9 LYS 30 HE2 -0.00 0.06 -0.16 -0.04 2.99 2.84 1iw4A9 LYS 30 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.86 1iw4A9 GLU 31 H 0.06 0.80 0.29 -0.55 8.60 9.20 1iw4A9 GLU 31 HA 0.06 0.12 0.88 -0.75 4.29 4.59 1iw4A9 GLU 31 HB2 0.05 -0.04 -0.22 -0.04 2.09 1.84 1iw4A9 GLU 31 HB3 0.10 -0.02 -0.07 -0.04 1.99 1.95 1iw4A9 GLU 31 HG2 0.04 0.03 0.04 -0.04 2.34 2.41 1iw4A9 GLU 31 HG3 0.05 -0.03 -0.03 -0.04 2.34 2.29 1iw4A9 GLU 32 H 0.08 0.13 0.16 -0.55 8.60 8.42 1iw4A9 GLU 32 HA 0.10 0.18 0.92 -0.75 4.29 4.73 1iw4A9 GLU 32 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 1iw4A9 GLU 32 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 1iw4A9 GLU 32 HG2 0.01 -0.28 0.03 -0.04 2.34 2.06 1iw4A9 GLU 32 HG3 0.02 0.13 0.02 -0.04 2.34 2.47 1iw4A9 HIS 33 H -0.18 0.47 0.28 -0.55 8.41 8.44 1iw4A9 HIS 33 HA 0.02 0.14 0.57 -0.75 4.63 4.60 1iw4A9 HIS 33 HB2 0.01 -0.15 -0.06 -0.04 3.26 3.03 1iw4A9 HIS 33 HB3 0.04 0.21 -0.16 -0.04 3.20 3.25 1iw4A9 HIS 33 HD2 0.08 0.24 -0.25 -0.04 6.97 6.99 1iw4A9 HIS 33 HE1 -0.04 -0.03 -0.13 -0.04 7.75 7.51 1iw4A9 ARG 34 H 0.07 0.21 0.12 -0.55 8.46 8.30 1iw4A9 ARG 34 HA -0.05 0.31 0.49 -0.75 4.34 4.34 1iw4A9 ARG 34 HB2 0.02 -0.04 -0.05 -0.04 1.90 1.78 1iw4A9 ARG 34 HB3 -0.00 -0.05 0.01 -0.04 1.80 1.72 1iw4A9 ARG 34 HG2 0.03 -0.07 0.08 -0.04 1.67 1.66 1iw4A9 ARG 34 HG3 0.01 0.03 -0.00 -0.04 1.67 1.67 1iw4A9 ARG 34 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.14 1iw4A9 ARG 34 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.09 1iw4A9 ASN 35 H 0.10 0.11 -0.10 -0.55 8.53 8.09 1iw4A9 ASN 35 HA 0.02 0.18 0.54 -0.75 4.76 4.75 1iw4A9 ASN 35 HB2 0.06 0.04 0.13 -0.04 2.88 3.07 1iw4A9 ASN 35 HB3 0.02 -0.11 0.20 -0.04 2.79 2.87 1iw4A9 ASN 35 HD21 0.01 -0.11 -0.21 -0.04 7.03 6.68 1iw4A9 ASN 35 HD22 0.00 0.59 -0.37 -0.04 7.74 7.92 1iw4A9 MET 36 H -0.03 0.58 -0.47 -0.55 8.47 8.00 1iw4A9 MET 36 HA 0.15 0.07 0.20 -0.75 4.52 4.19 1iw4A9 MET 36 HB2 -0.21 0.06 -0.00 -0.04 2.15 1.96 1iw4A9 MET 36 HB3 -0.12 0.03 -0.03 -0.04 2.03 1.86 1iw4A9 MET 36 HG2 -0.45 -0.06 -0.03 -0.04 2.63 2.04 1iw4A9 MET 36 HG3 -0.41 -0.02 -0.04 -0.04 2.56 2.05 1iw4A9 MET 36 HE3 -0.10 0.01 -0.03 -0.04 2.10 1.94 1iw4A9 CYS 37 H -0.01 0.12 -0.54 -0.55 8.50 7.51 1iw4A9 CYS 37 HA -0.04 0.04 0.45 -0.75 4.58 4.28 1iw4A9 CYS 37 HB2 -0.01 0.15 0.12 -0.04 2.97 3.18 1iw4A9 CYS 37 HB3 -0.01 -0.11 -0.00 -0.04 2.97 2.81 1iw4A9 ALA 38 H -0.02 0.24 0.02 -0.55 8.40 8.09 1iw4A9 ALA 38 HA -0.07 0.06 0.40 -0.75 4.34 3.98 1iw4A9 ALA 38 HB3 -0.05 0.05 0.10 -0.04 1.41 1.46 1iw4A9 LEU 39 H -0.04 0.20 -0.85 -0.55 8.37 7.14 1iw4A9 LEU 39 HA -0.37 0.15 0.62 -0.75 4.35 3.99 1iw4A9 LEU 39 HB2 0.04 0.09 -0.04 -0.04 1.64 1.69 1iw4A9 LEU 39 HB3 0.13 0.00 -0.13 -0.04 1.64 1.60 1iw4A9 LEU 39 HG -0.21 0.02 -0.02 -0.04 1.64 1.39 1iw4A9 LEU 39 HD13 -0.58 0.02 -0.16 -0.04 0.93 0.18 1iw4A9 LEU 39 HD23 -0.21 0.01 -0.11 -0.04 0.89 0.53 1iw4A9 CYS 40 H -0.06 0.52 0.05 -0.55 8.50 8.46 1iw4A9 CYS 40 HA 0.06 -0.07 0.54 -0.75 4.58 4.37 1iw4A9 CYS 40 HB2 0.05 0.01 0.01 -0.04 2.97 2.99 1iw4A9 CYS 40 HB3 -0.22 0.03 0.11 -0.04 2.97 2.85 1iw4A9 CYS 41 H -0.08 0.42 -0.15 -0.55 8.50 8.15 1iw4A9 CYS 41 HA -0.04 0.13 0.58 -0.75 4.58 4.50 1iw4A9 CYS 41 HB2 -0.03 -0.00 0.06 -0.04 2.97 2.96 1iw4A9 CYS 41 HB3 -0.04 -0.15 0.12 -0.04 2.97 2.87 1iw4A9 GLU 42 H -0.19 0.14 -0.27 -0.55 8.60 7.73 1iw4A9 GLU 42 HA -0.15 0.07 0.52 -0.75 4.29 3.98 1iw4A9 GLU 42 HB2 -0.21 0.00 0.17 -0.04 2.09 2.00 1iw4A9 GLU 42 HB3 -0.51 0.02 0.18 -0.04 1.99 1.64 1iw4A9 GLU 42 HG2 -0.34 -0.01 -0.13 -0.04 2.34 1.81 1iw4A9 GLU 42 HG3 -0.16 -0.01 0.08 -0.04 2.34 2.20 1iw4A9 HIS 43 H -0.33 0.23 -0.28 -0.55 8.41 7.49 1iw4A9 HIS 43 HA -0.36 0.13 0.54 -0.75 4.63 4.19 1iw4A9 HIS 43 HB2 -0.39 0.02 0.16 -0.04 3.26 3.02 1iw4A9 HIS 43 HB3 -0.92 -0.01 0.08 -0.04 3.20 2.31 1iw4A9 HIS 43 HD2 -0.38 -0.14 -0.03 -0.04 6.97 6.37 1iw4A9 HIS 43 HE1 -0.15 0.00 -0.04 -0.04 7.75 7.52 1iw4A9 PRO 44 HA 0.04 0.09 0.34 -0.51 4.44 4.40 1iw4A9 PRO 44 HB2 0.14 0.06 0.14 -0.04 2.28 2.58 1iw4A9 PRO 44 HB3 0.08 0.04 0.09 -0.04 2.02 2.19 1iw4A9 PRO 44 HG2 0.29 0.01 0.06 -0.04 2.03 2.35 1iw4A9 PRO 44 HG3 0.15 0.06 0.07 -0.04 2.03 2.28 1iw4A9 PRO 44 HD2 0.22 0.03 0.06 -0.04 3.68 3.94 1iw4A9 PRO 44 HD3 0.04 0.14 0.18 -0.04 3.65 3.97 1iw4A9 GLY 45 H 0.01 0.48 0.40 -0.55 8.43 8.78 1iw4A9 GLY 45 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1iw4A9 GLY 45 HA3 0.01 -0.00 0.38 -0.51 4.01 3.89 1iw4A9 GLY 46 H 0.10 -0.04 -1.16 -0.55 8.43 6.78 1iw4A9 GLY 46 HA2 0.28 -0.22 0.37 -0.51 4.01 3.93 1iw4A9 GLY 46 HA3 0.36 0.12 0.89 -0.51 4.01 4.86 1iw4A9 PHE 47 H 0.37 0.04 -0.00 -0.55 8.34 8.19 1iw4A9 PHE 47 HA 0.06 0.11 0.32 -0.75 4.62 4.36 1iw4A9 PHE 47 HB2 0.18 -0.06 0.00 -0.04 3.15 3.24 1iw4A9 PHE 47 HB3 0.08 0.01 0.00 -0.04 3.06 3.11 1iw4A9 PHE 47 HD2 -0.21 0.02 -0.03 -0.04 7.28 7.02 1iw4A9 PHE 47 HE2 -0.32 0.02 -0.01 -0.04 7.38 7.03 1iw4A9 PHE 47 HZ -0.20 0.02 -0.00 -0.04 7.32 7.09 1iw4A9 GLU 48 H 0.06 0.29 0.18 -0.55 8.60 8.59 1iw4A9 GLU 48 HA 0.06 0.15 0.68 -0.75 4.29 4.42 1iw4A9 GLU 48 HB2 0.00 -0.05 0.30 -0.04 2.09 2.30 1iw4A9 GLU 48 HB3 0.15 0.02 0.17 -0.04 1.99 2.29 1iw4A9 GLU 48 HG2 -0.02 -0.10 0.19 -0.04 2.34 2.36 1iw4A9 GLU 48 HG3 -0.12 0.14 0.16 -0.04 2.34 2.47 1iw4A9 TYR 49 H -0.18 0.45 -0.59 -0.55 8.29 7.42 1iw4A9 TYR 49 HA 0.06 0.29 0.51 -0.75 4.56 4.66 1iw4A9 TYR 49 HB2 0.05 -0.15 -0.28 -0.04 3.06 2.65 1iw4A9 TYR 49 HB3 0.18 -0.11 -0.23 -0.04 2.98 2.79 1iw4A9 TYR 49 HD2 0.13 -0.15 -0.32 -0.04 7.15 6.77 1iw4A9 TYR 49 HE2 0.08 -0.00 -0.09 -0.04 6.85 6.80 1iw4A9 SER 50 H 0.14 0.08 -0.04 -0.55 8.46 8.10 1iw4A9 SER 50 HA 0.01 0.08 0.71 -0.75 4.49 4.54 1iw4A9 SER 50 HB2 -0.03 0.05 0.04 -0.04 3.95 3.97 1iw4A9 SER 50 HB3 -0.10 0.30 -0.02 -0.04 3.93 4.07 1iw4A9 ASN 51 H 0.12 0.16 0.04 -0.55 8.53 8.31 1iw4A9 ASN 51 HA 0.04 -0.13 0.46 -0.75 4.76 4.37 1iw4A9 ASN 51 HB2 0.05 0.05 0.11 -0.04 2.88 3.06 1iw4A9 ASN 51 HB3 0.03 -0.03 0.05 -0.04 2.79 2.80 1iw4A9 ASN 51 HD21 0.03 -0.06 0.02 -0.04 7.03 6.98 1iw4A9 ASN 51 HD22 0.08 0.07 0.03 -0.04 7.74 7.88 1iw4A9 GLY 52 H -0.00 0.21 0.34 -0.55 8.43 8.42 1iw4A9 GLY 52 HA2 0.00 -0.04 0.37 -0.51 4.01 3.83 1iw4A9 GLY 52 HA3 0.00 0.22 0.73 -0.51 4.01 4.45 1iw4A9 PRO 53 HA -0.01 0.03 0.51 -0.51 4.44 4.47 1iw4A9 PRO 53 HB2 -0.00 0.04 0.08 -0.04 2.28 2.35 1iw4A9 PRO 53 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 1iw4A9 PRO 53 HG2 -0.00 0.06 0.16 -0.04 2.03 2.20 1iw4A9 PRO 53 HG3 -0.00 0.02 0.10 -0.04 2.03 2.10 1iw4A9 PRO 53 HD2 -0.00 0.15 0.17 -0.04 3.68 3.96 1iw4A9 PRO 53 HD3 -0.00 0.07 0.19 -0.04 3.65 3.86 1iw4A9 CYS 54 H -0.00 0.21 0.15 -0.55 8.50 8.32 1iw4A9 CYS 54 HA -0.00 0.20 0.72 -0.75 4.58 4.75 1iw4A9 CYS 54 HB2 0.01 -0.08 0.02 -0.04 2.97 2.87 1iw4A9 CYS 54 HB3 0.00 -0.01 -0.06 -0.04 2.97 2.87 1iw4A9 GLU 55 H 0.00 0.05 -0.01 -0.55 8.60 8.10 1iw4A9 GLU 55 HA 0.01 0.22 0.43 -0.75 4.29 4.20 1iw4A9 GLU 55 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 1iw4A9 GLU 55 HB3 0.01 -0.00 0.05 -0.04 1.99 2.01 1iw4A9 GLU 55 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 1iw4A9 GLU 55 HG3 0.02 0.02 0.03 -0.04 2.34 2.36