============================================================================= 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 11.739 -1.352 -5.282 -99.200 -91.000 PHE 8 1.000 -1.542 -12.823 -9.278 -99.200 -91.000 HIS 33 0.900 -0.256 5.463 1.970 -99.200 -91.000 HIS 43 0.900 0.388 5.641 -4.272 -99.200 -91.000 PHE 47 1.000 3.568 3.659 -4.176 -99.200 -91.000 TYR 49 0.840 4.989 -2.715 0.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iw4A12 ALA 1 HA -0.32 -0.15 -0.84 -0.75 4.34 2.29 1iw4A12 ALA 1 HB3 -0.67 -0.07 -0.10 -0.04 1.41 0.53 1iw4A12 HIS 2 H -0.33 -0.28 0.19 -0.55 8.41 7.45 1iw4A12 HIS 2 HA -0.15 0.33 0.86 -0.75 4.63 4.92 1iw4A12 HIS 2 HB2 -0.16 -0.11 0.28 -0.04 3.26 3.23 1iw4A12 HIS 2 HB3 -0.14 -0.04 0.28 -0.04 3.20 3.26 1iw4A12 HIS 2 HD2 -0.05 -0.05 0.09 -0.04 6.97 6.92 1iw4A12 HIS 2 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.66 1iw4A12 MET 3 H -0.39 0.24 -0.96 -0.55 8.47 6.81 1iw4A12 MET 3 HA -0.14 0.13 0.48 -0.75 4.52 4.24 1iw4A12 MET 3 HB2 -0.61 -0.09 -0.08 -0.04 2.15 1.34 1iw4A12 MET 3 HB3 0.04 -0.11 0.15 -0.04 2.03 2.06 1iw4A12 MET 3 HG2 -0.07 0.26 -0.10 -0.04 2.63 2.67 1iw4A12 MET 3 HG3 0.06 -0.07 0.01 -0.04 2.56 2.52 1iw4A12 MET 3 HE3 -0.02 -0.01 0.10 -0.04 2.10 2.13 1iw4A12 ASP 4 H 0.14 0.02 0.06 -0.55 8.40 8.08 1iw4A12 ASP 4 HA 0.03 0.15 0.52 -0.75 4.63 4.57 1iw4A12 ASP 4 HB2 0.18 -0.00 0.07 -0.04 2.71 2.91 1iw4A12 ASP 4 HB3 0.31 -0.07 -0.02 -0.04 2.70 2.88 1iw4A12 CYS 5 H 0.03 0.23 0.10 -0.55 8.50 8.31 1iw4A12 CYS 5 HA 0.10 -0.01 0.55 -0.75 4.58 4.46 1iw4A12 CYS 5 HB2 0.01 0.16 -0.44 -0.04 2.97 2.66 1iw4A12 CYS 5 HB3 0.05 0.02 -0.05 -0.04 2.97 2.95 1iw4A12 THR 6 H 0.08 0.12 0.09 -0.55 8.28 8.02 1iw4A12 THR 6 HA 0.05 0.07 0.28 -0.75 4.39 4.03 1iw4A12 THR 6 HB 0.07 -0.07 -0.06 -0.04 4.32 4.21 1iw4A12 THR 6 HG23 0.04 0.03 -0.05 -0.04 1.22 1.21 1iw4A12 GLU 7 H 0.09 0.05 -0.33 -0.55 8.60 7.86 1iw4A12 GLU 7 HA 0.09 -0.01 0.26 -0.75 4.29 3.87 1iw4A12 GLU 7 HB2 0.08 0.03 0.05 -0.04 2.09 2.21 1iw4A12 GLU 7 HB3 0.11 0.02 0.12 -0.04 1.99 2.19 1iw4A12 GLU 7 HG2 0.06 -0.03 -0.00 -0.04 2.34 2.32 1iw4A12 GLU 7 HG3 0.05 0.13 0.07 -0.04 2.34 2.55 1iw4A12 PHE 8 H 0.15 0.03 -0.01 -0.55 8.34 7.96 1iw4A12 PHE 8 HA 0.01 0.08 0.50 -0.75 4.62 4.45 1iw4A12 PHE 8 HB2 0.01 0.29 -0.27 -0.04 3.15 3.14 1iw4A12 PHE 8 HB3 0.01 -0.12 0.07 -0.04 3.06 2.98 1iw4A12 PHE 8 HD2 0.01 0.13 0.16 -0.04 7.28 7.53 1iw4A12 PHE 8 HE2 0.00 -0.02 0.04 -0.04 7.38 7.37 1iw4A12 PHE 8 HZ 0.00 -0.03 0.03 -0.04 7.32 7.28 1iw4A12 ASN 9 H 0.16 0.13 0.11 -0.55 8.53 8.38 1iw4A12 ASN 9 HA -0.04 0.09 0.52 -0.75 4.76 4.58 1iw4A12 ASN 9 HB2 0.08 -0.01 0.19 -0.04 2.88 3.10 1iw4A12 ASN 9 HB3 0.05 0.01 0.03 -0.04 2.79 2.84 1iw4A12 ASN 9 HD21 -0.15 -0.00 0.05 -0.04 7.03 6.89 1iw4A12 ASN 9 HD22 -0.11 -0.00 0.02 -0.04 7.74 7.61 1iw4A12 PRO 10 HA 0.05 0.13 0.61 -0.51 4.44 4.71 1iw4A12 PRO 10 HB2 0.05 0.04 0.18 -0.04 2.28 2.51 1iw4A12 PRO 10 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 1iw4A12 PRO 10 HG2 0.09 0.03 0.11 -0.04 2.03 2.21 1iw4A12 PRO 10 HG3 0.09 0.02 0.08 -0.04 2.03 2.19 1iw4A12 PRO 10 HD2 0.27 0.09 0.01 -0.04 3.68 4.01 1iw4A12 PRO 10 HD3 0.19 0.06 0.19 -0.04 3.65 4.05 1iw4A12 LEU 11 H 0.05 0.32 -0.11 -0.55 8.37 8.08 1iw4A12 LEU 11 HA 0.07 0.03 0.11 -0.75 4.35 3.82 1iw4A12 LEU 11 HB2 0.04 0.03 -0.03 -0.04 1.64 1.63 1iw4A12 LEU 11 HB3 0.04 -0.10 0.05 -0.04 1.64 1.60 1iw4A12 LEU 11 HG 0.06 0.09 -0.10 -0.04 1.64 1.65 1iw4A12 LEU 11 HD13 0.02 0.03 0.02 -0.04 0.93 0.96 1iw4A12 LEU 11 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 1iw4A12 CYS 12 H 0.05 0.12 0.04 -0.55 8.50 8.16 1iw4A12 CYS 12 HA 0.04 -0.06 0.15 -0.75 4.58 3.95 1iw4A12 CYS 12 HB2 0.04 -0.10 -0.12 -0.04 2.97 2.74 1iw4A12 CYS 12 HB3 0.05 0.22 0.05 -0.04 2.97 3.25 1iw4A12 ARG 13 H 0.03 0.20 -0.05 -0.55 8.46 8.09 1iw4A12 ARG 13 HA 0.02 0.09 0.66 -0.75 4.34 4.36 1iw4A12 ARG 13 HB2 0.03 0.24 0.01 -0.04 1.90 2.14 1iw4A12 ARG 13 HB3 0.03 -0.07 0.16 -0.04 1.80 1.87 1iw4A12 ARG 13 HG2 0.02 -0.04 0.08 -0.04 1.67 1.69 1iw4A12 ARG 13 HG3 0.02 -0.06 0.08 -0.04 1.67 1.67 1iw4A12 ARG 13 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 1iw4A12 ARG 13 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.15 1iw4A12 CYS 14 H 0.02 0.30 -0.94 -0.55 8.50 7.34 1iw4A12 CYS 14 HA 0.01 0.11 0.68 -0.75 4.58 4.63 1iw4A12 CYS 14 HB2 0.01 -0.08 -0.16 -0.04 2.97 2.71 1iw4A12 CYS 14 HB3 0.01 0.15 -0.08 -0.04 2.97 3.00 1iw4A12 ASN 15 H 0.01 0.11 0.09 -0.55 8.53 8.19 1iw4A12 ASN 15 HA 0.02 0.19 0.96 -0.75 4.76 5.17 1iw4A12 ASN 15 HB2 0.01 0.03 0.04 -0.04 2.88 2.91 1iw4A12 ASN 15 HB3 0.01 0.04 -0.07 -0.04 2.79 2.73 1iw4A12 ASN 15 HD21 0.02 0.03 -0.01 -0.04 7.03 7.04 1iw4A12 ASN 15 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 1iw4A12 LYS 16 H 0.01 0.01 0.09 -0.55 8.42 7.97 1iw4A12 LYS 16 HA 0.01 0.13 0.38 -0.75 4.32 4.09 1iw4A12 LYS 16 HB2 0.01 0.02 0.13 -0.04 1.87 1.99 1iw4A12 LYS 16 HB3 0.00 -0.02 0.13 -0.04 1.79 1.87 1iw4A12 LYS 16 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 1iw4A12 LYS 16 HG3 0.00 0.08 0.01 -0.04 1.46 1.51 1iw4A12 LYS 16 HD2 0.00 0.02 0.01 -0.04 1.69 1.69 1iw4A12 LYS 16 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 1iw4A12 LYS 16 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1iw4A12 LYS 16 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 1iw4A12 MET 17 H 0.01 1.38 0.17 -0.55 8.47 9.48 1iw4A12 MET 17 HA 0.00 -0.09 0.17 -0.75 4.52 3.85 1iw4A12 MET 17 HB2 0.00 -0.06 -0.16 -0.04 2.15 1.90 1iw4A12 MET 17 HB3 0.01 0.01 0.02 -0.04 2.03 2.03 1iw4A12 MET 17 HG2 0.01 -0.02 0.12 -0.04 2.63 2.70 1iw4A12 MET 17 HG3 0.01 -0.01 0.03 -0.04 2.56 2.54 1iw4A12 MET 17 HE3 0.02 -0.02 0.06 -0.04 2.10 2.12 1iw4A12 LEU 18 H -0.01 0.07 0.09 -0.55 8.37 7.97 1iw4A12 LEU 18 HA -0.00 0.21 0.60 -0.75 4.35 4.40 1iw4A12 LEU 18 HB2 -0.01 0.03 0.21 -0.04 1.64 1.83 1iw4A12 LEU 18 HB3 -0.01 0.07 0.12 -0.04 1.64 1.78 1iw4A12 LEU 18 HG -0.01 -0.11 0.11 -0.04 1.64 1.58 1iw4A12 LEU 18 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 1iw4A12 LEU 18 HD23 -0.01 0.04 -0.01 -0.04 0.89 0.87 1iw4A12 GLY 19 H -0.00 0.61 -0.19 -0.55 8.43 8.30 1iw4A12 GLY 19 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 1iw4A12 GLY 19 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 1iw4A12 ASP 20 H -0.01 -0.16 -0.68 -0.55 8.40 7.00 1iw4A12 ASP 20 HA -0.03 0.17 0.47 -0.75 4.63 4.49 1iw4A12 ASP 20 HB2 -0.03 0.24 0.11 -0.04 2.71 2.99 1iw4A12 ASP 20 HB3 -0.05 -0.07 0.14 -0.04 2.70 2.67 1iw4A12 LEU 21 H -0.05 0.09 0.07 -0.55 8.37 7.93 1iw4A12 LEU 21 HA -0.01 0.09 0.49 -0.75 4.35 4.17 1iw4A12 LEU 21 HB2 -0.02 0.15 -0.17 -0.04 1.64 1.56 1iw4A12 LEU 21 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.53 1iw4A12 LEU 21 HG -0.02 0.28 -0.16 -0.04 1.64 1.69 1iw4A12 LEU 21 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1iw4A12 LEU 21 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 1iw4A12 ILE 22 H 0.00 0.82 0.32 -0.55 8.25 8.84 1iw4A12 ILE 22 HA -0.12 0.10 0.77 -0.75 4.18 4.18 1iw4A12 ILE 22 HB -0.26 -0.03 0.04 -0.04 1.89 1.60 1iw4A12 ILE 22 HG12 -0.12 -0.27 -0.18 -0.04 1.49 0.88 1iw4A12 ILE 22 HG13 -0.36 0.05 -0.09 -0.04 1.21 0.77 1iw4A12 ILE 22 HG23 0.02 -0.02 0.03 -0.04 0.93 0.92 1iw4A12 ILE 22 HD13 -0.01 0.00 -0.30 -0.04 0.88 0.53 1iw4A12 CYS 23 H -0.02 0.09 -0.19 -0.55 8.50 7.83 1iw4A12 CYS 23 HA 0.06 0.35 1.03 -0.75 4.58 5.27 1iw4A12 CYS 23 HB2 0.00 0.12 -0.04 -0.04 2.97 3.00 1iw4A12 CYS 23 HB3 0.01 -0.02 0.22 -0.04 2.97 3.14 1iw4A12 ALA 24 H 0.31 0.33 0.08 -0.55 8.40 8.57 1iw4A12 ALA 24 HA -0.22 0.16 0.91 -0.75 4.34 4.43 1iw4A12 ALA 24 HB3 -0.33 -0.01 -0.00 -0.04 1.41 1.03 1iw4A12 VAL 25 H -0.30 0.86 0.41 -0.55 8.24 8.66 1iw4A12 VAL 25 HA 0.11 0.39 0.87 -0.75 4.13 4.76 1iw4A12 VAL 25 HB 0.00 0.04 -0.26 -0.04 2.12 1.86 1iw4A12 VAL 25 HG13 -0.06 0.00 -0.18 -0.04 0.97 0.69 1iw4A12 VAL 25 HG23 0.04 -0.04 -0.49 -0.04 0.95 0.42 1iw4A12 ILE 26 H 0.16 0.28 -0.03 -0.55 8.25 8.11 1iw4A12 ILE 26 HA 0.29 0.17 0.94 -0.75 4.18 4.82 1iw4A12 ILE 26 HB 0.13 -0.01 0.19 -0.04 1.89 2.15 1iw4A12 ILE 26 HG12 0.18 -0.03 0.29 -0.04 1.49 1.89 1iw4A12 ILE 26 HG13 0.17 0.01 0.07 -0.04 1.21 1.43 1iw4A12 ILE 26 HG23 0.18 0.02 0.06 -0.04 0.93 1.15 1iw4A12 ILE 26 HD13 0.46 -0.01 -0.16 -0.04 0.88 1.13 1iw4A12 GLY 27 H 0.08 0.26 -0.09 -0.55 8.43 8.13 1iw4A12 GLY 27 HA2 0.02 0.08 0.37 -0.51 4.01 3.97 1iw4A12 GLY 27 HA3 0.04 0.12 0.45 -0.51 4.01 4.11 1iw4A12 ASP 28 H 0.05 0.76 -0.02 -0.55 8.40 8.64 1iw4A12 ASP 28 HA 0.02 0.12 0.45 -0.75 4.63 4.47 1iw4A12 ASP 28 HB2 0.02 -0.01 0.18 -0.04 2.71 2.86 1iw4A12 ASP 28 HB3 0.02 0.09 -0.14 -0.04 2.70 2.62 1iw4A12 ALA 29 H 0.08 -0.02 -0.18 -0.55 8.40 7.73 1iw4A12 ALA 29 HA 0.06 0.25 0.97 -0.75 4.34 4.87 1iw4A12 ALA 29 HB3 0.09 0.05 0.12 -0.04 1.41 1.63 1iw4A12 LYS 30 H 0.05 0.21 -0.01 -0.55 8.42 8.12 1iw4A12 LYS 30 HA 0.09 0.35 0.97 -0.75 4.32 4.98 1iw4A12 LYS 30 HB2 0.03 0.05 -0.17 -0.04 1.87 1.74 1iw4A12 LYS 30 HB3 0.03 -0.07 -0.13 -0.04 1.79 1.58 1iw4A12 LYS 30 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 1iw4A12 LYS 30 HG3 0.01 -0.01 -0.24 -0.04 1.46 1.19 1iw4A12 LYS 30 HD2 0.01 -0.01 -0.11 -0.04 1.69 1.54 1iw4A12 LYS 30 HD3 0.01 0.02 -0.09 -0.04 1.68 1.57 1iw4A12 LYS 30 HE2 0.01 -0.02 -0.19 -0.04 2.99 2.74 1iw4A12 LYS 30 HE3 0.00 0.01 -0.14 -0.04 2.99 2.82 1iw4A12 GLU 31 H 0.11 0.70 0.25 -0.55 8.60 9.12 1iw4A12 GLU 31 HA -0.04 0.06 0.57 -0.75 4.29 4.13 1iw4A12 GLU 31 HB2 0.11 0.02 -0.09 -0.04 2.09 2.09 1iw4A12 GLU 31 HB3 -0.19 -0.02 0.09 -0.04 1.99 1.83 1iw4A12 GLU 31 HG2 0.01 0.02 0.09 -0.04 2.34 2.42 1iw4A12 GLU 31 HG3 0.08 0.00 -0.74 -0.04 2.34 1.64 1iw4A12 GLU 32 H -0.23 0.15 0.19 -0.55 8.60 8.16 1iw4A12 GLU 32 HA -0.10 0.43 1.12 -0.75 4.29 4.99 1iw4A12 GLU 32 HB2 -0.11 -0.04 0.13 -0.04 2.09 2.03 1iw4A12 GLU 32 HB3 -0.08 0.02 -0.08 -0.04 1.99 1.81 1iw4A12 GLU 32 HG2 -0.03 0.21 -0.15 -0.04 2.34 2.33 1iw4A12 GLU 32 HG3 -0.04 -0.11 -0.09 -0.04 2.34 2.06 1iw4A12 HIS 33 H 0.09 0.72 0.34 -0.55 8.41 9.02 1iw4A12 HIS 33 HA 0.01 0.13 0.69 -0.75 4.63 4.71 1iw4A12 HIS 33 HB2 0.01 -0.10 -0.25 -0.04 3.26 2.89 1iw4A12 HIS 33 HB3 0.04 0.02 -0.04 -0.04 3.20 3.18 1iw4A12 HIS 33 HD2 -0.02 0.17 -0.05 -0.04 6.97 7.03 1iw4A12 HIS 33 HE1 0.13 0.06 -0.16 -0.04 7.75 7.74 1iw4A12 ARG 34 H 0.07 0.19 0.09 -0.55 8.46 8.26 1iw4A12 ARG 34 HA 0.01 0.26 0.32 -0.75 4.34 4.18 1iw4A12 ARG 34 HB2 0.03 -0.02 0.16 -0.04 1.90 2.04 1iw4A12 ARG 34 HB3 0.01 -0.06 -0.05 -0.04 1.80 1.66 1iw4A12 ARG 34 HG2 0.00 0.14 0.01 -0.04 1.67 1.78 1iw4A12 ARG 34 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 1iw4A12 ARG 34 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.11 1iw4A12 ARG 34 HD3 -0.00 -0.17 -0.10 -0.04 3.22 2.90 1iw4A12 ASN 35 H 0.05 0.17 0.01 -0.55 8.53 8.21 1iw4A12 ASN 35 HA 0.01 0.11 0.57 -0.75 4.76 4.70 1iw4A12 ASN 35 HB2 0.04 0.06 0.21 -0.04 2.88 3.16 1iw4A12 ASN 35 HB3 0.03 -0.13 0.30 -0.04 2.79 2.95 1iw4A12 ASN 35 HD21 0.03 -0.04 0.15 -0.04 7.03 7.12 1iw4A12 ASN 35 HD22 0.02 0.66 0.34 -0.04 7.74 8.72 1iw4A12 MET 36 H -0.01 0.69 -0.05 -0.55 8.47 8.55 1iw4A12 MET 36 HA -0.04 0.08 0.18 -0.75 4.52 3.99 1iw4A12 MET 36 HB2 -0.12 0.05 0.05 -0.04 2.15 2.09 1iw4A12 MET 36 HB3 -0.08 0.01 0.03 -0.04 2.03 1.95 1iw4A12 MET 36 HG2 -0.04 0.00 0.01 -0.04 2.63 2.55 1iw4A12 MET 36 HG3 -0.44 -0.05 -0.03 -0.04 2.56 2.01 1iw4A12 MET 36 HE3 0.01 -0.02 -0.40 -0.04 2.10 1.65 1iw4A12 CYS 37 H 0.01 0.06 -0.54 -0.55 8.50 7.47 1iw4A12 CYS 37 HA 0.05 0.13 0.59 -0.75 4.58 4.59 1iw4A12 CYS 37 HB2 0.03 0.03 0.02 -0.04 2.97 3.00 1iw4A12 CYS 37 HB3 0.01 0.03 -0.01 -0.04 2.97 2.96 1iw4A12 ALA 38 H 0.03 0.16 -0.08 -0.55 8.40 7.96 1iw4A12 ALA 38 HA 0.04 0.07 0.48 -0.75 4.34 4.17 1iw4A12 ALA 38 HB3 0.04 0.05 0.15 -0.04 1.41 1.61 1iw4A12 LEU 39 H 0.04 0.15 -0.73 -0.55 8.37 7.29 1iw4A12 LEU 39 HA 0.13 0.16 0.50 -0.75 4.35 4.38 1iw4A12 LEU 39 HB2 -0.06 -0.05 -0.06 -0.04 1.64 1.43 1iw4A12 LEU 39 HB3 -0.00 0.10 -0.06 -0.04 1.64 1.63 1iw4A12 LEU 39 HG -0.18 0.05 -0.11 -0.04 1.64 1.35 1iw4A12 LEU 39 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1iw4A12 LEU 39 HD23 -1.02 -0.01 -0.13 -0.04 0.89 -0.31 1iw4A12 CYS 40 H 0.10 0.31 -0.02 -0.55 8.50 8.34 1iw4A12 CYS 40 HA 0.25 0.14 0.33 -0.75 4.58 4.55 1iw4A12 CYS 40 HB2 0.11 0.04 0.28 -0.04 2.97 3.36 1iw4A12 CYS 40 HB3 0.11 -0.20 0.08 -0.04 2.97 2.92 1iw4A12 CYS 41 H 0.08 0.21 -0.49 -0.55 8.50 7.75 1iw4A12 CYS 41 HA 0.06 0.13 0.59 -0.75 4.58 4.61 1iw4A12 CYS 41 HB2 0.04 -0.03 0.07 -0.04 2.97 3.01 1iw4A12 CYS 41 HB3 0.05 -0.11 0.16 -0.04 2.97 3.03 1iw4A12 GLU 42 H 0.08 0.11 -0.33 -0.55 8.60 7.91 1iw4A12 GLU 42 HA -0.01 0.11 0.71 -0.75 4.29 4.34 1iw4A12 GLU 42 HB2 0.05 0.20 0.21 -0.04 2.09 2.50 1iw4A12 GLU 42 HB3 0.05 -0.06 0.10 -0.04 1.99 2.04 1iw4A12 GLU 42 HG2 -0.01 0.00 0.08 -0.04 2.34 2.37 1iw4A12 GLU 42 HG3 0.01 -0.07 0.06 -0.04 2.34 2.30 1iw4A12 HIS 43 H 0.08 0.18 -0.42 -0.55 8.41 7.70 1iw4A12 HIS 43 HA -0.25 0.11 0.88 -0.75 4.63 4.62 1iw4A12 HIS 43 HB2 -0.09 0.20 -0.08 -0.04 3.26 3.26 1iw4A12 HIS 43 HB3 -1.14 -0.09 0.04 -0.04 3.20 1.97 1iw4A12 HIS 43 HD2 -0.04 -0.04 -0.16 -0.04 6.97 6.68 1iw4A12 HIS 43 HE1 0.03 -0.01 -0.07 -0.04 7.75 7.66 1iw4A12 PRO 44 HA -0.09 0.10 0.32 -0.51 4.44 4.26 1iw4A12 PRO 44 HB2 -0.03 -0.21 0.08 -0.04 2.28 2.08 1iw4A12 PRO 44 HB3 -0.05 0.04 0.18 -0.04 2.02 2.15 1iw4A12 PRO 44 HG2 -0.22 0.00 0.11 -0.04 2.03 1.88 1iw4A12 PRO 44 HG3 -0.18 0.09 0.11 -0.04 2.03 2.00 1iw4A12 PRO 44 HD2 -1.12 0.06 0.16 -0.04 3.68 2.73 1iw4A12 PRO 44 HD3 -0.52 0.18 0.20 -0.04 3.65 3.47 1iw4A12 GLY 45 H 0.00 0.09 0.14 -0.55 8.43 8.12 1iw4A12 GLY 45 HA2 0.03 0.09 0.37 -0.51 4.01 3.99 1iw4A12 GLY 45 HA3 0.03 -0.02 0.33 -0.51 4.01 3.85 1iw4A12 GLY 46 H 0.12 -0.28 -0.75 -0.55 8.43 6.98 1iw4A12 GLY 46 HA2 0.25 0.10 0.17 -0.51 4.01 4.02 1iw4A12 GLY 46 HA3 0.11 0.17 0.66 -0.51 4.01 4.44 1iw4A12 PHE 47 H 0.50 -0.03 -0.05 -0.55 8.34 8.21 1iw4A12 PHE 47 HA 0.04 -0.01 0.30 -0.75 4.62 4.20 1iw4A12 PHE 47 HB2 0.02 0.17 0.35 -0.04 3.15 3.65 1iw4A12 PHE 47 HB3 0.06 -0.08 0.19 -0.04 3.06 3.19 1iw4A12 PHE 47 HD2 0.03 -0.04 -0.28 -0.04 7.28 6.96 1iw4A12 PHE 47 HE2 -0.26 0.02 -0.22 -0.04 7.38 6.88 1iw4A12 PHE 47 HZ -1.04 -0.06 -0.16 -0.04 7.32 6.02 1iw4A12 GLU 48 H -0.89 0.33 0.24 -0.55 8.60 7.74 1iw4A12 GLU 48 HA -0.29 -0.25 0.67 -0.75 4.29 3.66 1iw4A12 GLU 48 HB2 -0.17 0.05 0.06 -0.04 2.09 1.99 1iw4A12 GLU 48 HB3 -0.17 0.19 0.08 -0.04 1.99 2.04 1iw4A12 GLU 48 HG2 -0.14 0.24 0.08 -0.04 2.34 2.48 1iw4A12 GLU 48 HG3 -0.13 -0.01 -0.11 -0.04 2.34 2.05 1iw4A12 TYR 49 H -0.35 0.08 0.24 -0.55 8.29 7.71 1iw4A12 TYR 49 HA -0.24 0.31 0.76 -0.75 4.56 4.64 1iw4A12 TYR 49 HB2 -0.14 -0.20 -0.11 -0.04 3.06 2.57 1iw4A12 TYR 49 HB3 -0.32 0.09 -0.20 -0.04 2.98 2.50 1iw4A12 TYR 49 HD2 -0.09 0.09 -0.52 -0.04 7.15 6.58 1iw4A12 TYR 49 HE2 -0.04 0.14 -0.04 -0.04 6.85 6.88 1iw4A12 SER 50 H 0.08 -0.07 -0.12 -0.55 8.46 7.80 1iw4A12 SER 50 HA 0.15 0.15 0.73 -0.75 4.49 4.76 1iw4A12 SER 50 HB2 0.01 0.03 0.17 -0.04 3.95 4.12 1iw4A12 SER 50 HB3 0.03 0.06 0.09 -0.04 3.93 4.06 1iw4A12 ASN 51 H -0.09 0.12 0.03 -0.55 8.53 8.05 1iw4A12 ASN 51 HA -0.18 -0.07 0.54 -0.75 4.76 4.30 1iw4A12 ASN 51 HB2 -0.12 0.05 0.12 -0.04 2.88 2.88 1iw4A12 ASN 51 HB3 -0.16 0.02 0.03 -0.04 2.79 2.63 1iw4A12 ASN 51 HD21 -0.22 0.05 -0.00 -0.04 7.03 6.82 1iw4A12 ASN 51 HD22 -0.50 -0.01 -0.02 -0.04 7.74 7.16 1iw4A12 GLY 52 H -0.07 0.64 0.48 -0.55 8.43 8.93 1iw4A12 GLY 52 HA2 -0.03 -0.09 0.38 -0.51 4.01 3.76 1iw4A12 GLY 52 HA3 -0.03 0.19 0.94 -0.51 4.01 4.60 1iw4A12 PRO 53 HA -0.02 -0.05 0.38 -0.51 4.44 4.24 1iw4A12 PRO 53 HB2 -0.01 0.07 -0.05 -0.04 2.28 2.25 1iw4A12 PRO 53 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.06 1iw4A12 PRO 53 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 1iw4A12 PRO 53 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1iw4A12 PRO 53 HD2 -0.02 0.14 0.27 -0.04 3.68 4.03 1iw4A12 PRO 53 HD3 -0.02 0.08 0.18 -0.04 3.65 3.86 1iw4A12 CYS 54 H -0.01 0.04 -0.01 -0.55 8.50 7.97 1iw4A12 CYS 54 HA -0.01 0.10 0.42 -0.75 4.58 4.34 1iw4A12 CYS 54 HB2 -0.01 0.32 -0.18 -0.04 2.97 3.07 1iw4A12 CYS 54 HB3 -0.01 -0.19 -0.06 -0.04 2.97 2.66 1iw4A12 GLU 55 H -0.02 0.12 -0.05 -0.55 8.60 8.11 1iw4A12 GLU 55 HA -0.01 0.21 0.37 -0.75 4.29 4.10 1iw4A12 GLU 55 HB2 -0.03 -0.00 -0.09 -0.04 2.09 1.92 1iw4A12 GLU 55 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.94 1iw4A12 GLU 55 HG2 -0.02 0.05 0.04 -0.04 2.34 2.37 1iw4A12 GLU 55 HG3 -0.02 0.07 -0.04 -0.04 2.34 2.31