============================================================================= 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 6.072 -1.891 -5.335 -99.200 -91.000 PHE 8 1.000 -0.748 -14.668 -5.199 -99.200 -91.000 HIS 33 0.900 -0.308 5.403 1.677 -99.200 -91.000 HIS 43 0.900 0.884 0.150 -7.359 -99.200 -91.000 PHE 47 1.000 3.196 3.389 -3.943 -99.200 -91.000 TYR 49 0.840 4.271 -2.190 -0.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iw4A6 ALA 1 HA -0.04 -0.07 0.20 -0.75 4.34 3.67 1iw4A6 ALA 1 HB3 -0.03 0.02 0.12 -0.04 1.41 1.47 1iw4A6 HIS 2 H -0.03 0.19 0.09 -0.55 8.41 8.12 1iw4A6 HIS 2 HA -0.59 -0.00 1.02 -0.75 4.63 4.31 1iw4A6 HIS 2 HB2 -0.13 0.15 0.21 -0.04 3.26 3.45 1iw4A6 HIS 2 HB3 -0.09 -0.08 0.27 -0.04 3.20 3.25 1iw4A6 HIS 2 HD2 -0.03 -0.09 0.08 -0.04 6.97 6.88 1iw4A6 HIS 2 HE1 0.46 -0.15 -0.25 -0.04 7.75 7.76 1iw4A6 MET 3 H -0.57 0.15 -0.08 -0.55 8.47 7.42 1iw4A6 MET 3 HA -0.18 0.13 0.45 -0.75 4.52 4.17 1iw4A6 MET 3 HB2 -0.05 -0.06 -0.27 -0.04 2.15 1.73 1iw4A6 MET 3 HB3 -0.01 -0.03 0.01 -0.04 2.03 1.96 1iw4A6 MET 3 HG2 -0.08 0.07 0.29 -0.04 2.63 2.86 1iw4A6 MET 3 HG3 -0.05 0.03 0.00 -0.04 2.56 2.50 1iw4A6 MET 3 HE3 -0.06 0.00 0.01 -0.04 2.10 2.02 1iw4A6 ASP 4 H 0.13 0.15 0.04 -0.55 8.40 8.17 1iw4A6 ASP 4 HA 0.09 0.07 0.35 -0.75 4.63 4.38 1iw4A6 ASP 4 HB2 0.11 0.03 0.14 -0.04 2.71 2.95 1iw4A6 ASP 4 HB3 0.25 -0.03 0.18 -0.04 2.70 3.05 1iw4A6 CYS 5 H 0.07 0.38 0.38 -0.55 8.50 8.78 1iw4A6 CYS 5 HA -0.06 0.04 0.43 -0.75 4.58 4.23 1iw4A6 CYS 5 HB2 -0.01 -0.19 0.16 -0.04 2.97 2.89 1iw4A6 CYS 5 HB3 -0.04 0.13 -0.22 -0.04 2.97 2.80 1iw4A6 THR 6 H -0.01 0.10 0.08 -0.55 8.28 7.90 1iw4A6 THR 6 HA 0.06 0.11 0.26 -0.75 4.39 4.07 1iw4A6 THR 6 HB 0.03 0.11 -0.15 -0.04 4.32 4.26 1iw4A6 THR 6 HG23 0.00 -0.04 -0.06 -0.04 1.22 1.08 1iw4A6 GLU 7 H 0.04 -0.04 -0.47 -0.55 8.60 7.59 1iw4A6 GLU 7 HA 0.03 -0.01 0.22 -0.75 4.29 3.77 1iw4A6 GLU 7 HB2 0.00 0.01 0.01 -0.04 2.09 2.06 1iw4A6 GLU 7 HB3 -0.07 0.03 0.11 -0.04 1.99 2.03 1iw4A6 GLU 7 HG2 0.02 0.03 -0.01 -0.04 2.34 2.33 1iw4A6 GLU 7 HG3 0.06 -0.03 0.01 -0.04 2.34 2.34 1iw4A6 PHE 8 H 0.12 0.03 -0.06 -0.55 8.34 7.88 1iw4A6 PHE 8 HA 0.00 0.08 0.48 -0.75 4.62 4.43 1iw4A6 PHE 8 HB2 0.00 0.30 -0.24 -0.04 3.15 3.17 1iw4A6 PHE 8 HB3 -0.00 -0.13 0.13 -0.04 3.06 3.01 1iw4A6 PHE 8 HD2 0.00 0.00 0.04 -0.04 7.28 7.28 1iw4A6 PHE 8 HE2 0.00 -0.02 0.02 -0.04 7.38 7.34 1iw4A6 PHE 8 HZ 0.00 -0.02 0.02 -0.04 7.32 7.28 1iw4A6 ASN 9 H 0.32 0.13 0.12 -0.55 8.53 8.55 1iw4A6 ASN 9 HA 0.11 0.09 0.50 -0.75 4.76 4.71 1iw4A6 ASN 9 HB2 -0.02 0.04 0.10 -0.04 2.88 2.95 1iw4A6 ASN 9 HB3 0.03 -0.01 0.08 -0.04 2.79 2.86 1iw4A6 ASN 9 HD21 0.12 0.02 0.01 -0.04 7.03 7.14 1iw4A6 ASN 9 HD22 0.19 0.01 0.01 -0.04 7.74 7.92 1iw4A6 PRO 10 HA 0.01 0.12 0.64 -0.51 4.44 4.70 1iw4A6 PRO 10 HB2 -0.01 0.05 0.15 -0.04 2.28 2.43 1iw4A6 PRO 10 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1iw4A6 PRO 10 HG2 -0.04 0.03 0.11 -0.04 2.03 2.10 1iw4A6 PRO 10 HG3 -0.07 0.03 0.08 -0.04 2.03 2.02 1iw4A6 PRO 10 HD2 0.06 0.13 -0.03 -0.04 3.68 3.80 1iw4A6 PRO 10 HD3 -0.07 0.01 0.20 -0.04 3.65 3.75 1iw4A6 LEU 11 H 0.02 0.26 -0.02 -0.55 8.37 8.09 1iw4A6 LEU 11 HA 0.02 0.02 0.11 -0.75 4.35 3.75 1iw4A6 LEU 11 HB2 -0.00 0.03 -0.07 -0.04 1.64 1.56 1iw4A6 LEU 11 HB3 -0.02 -0.11 0.06 -0.04 1.64 1.53 1iw4A6 LEU 11 HG 0.03 0.11 0.00 -0.04 1.64 1.74 1iw4A6 LEU 11 HD13 0.01 0.02 0.01 -0.04 0.93 0.92 1iw4A6 LEU 11 HD23 0.01 0.01 -0.02 -0.04 0.89 0.86 1iw4A6 CYS 12 H -0.02 0.13 -0.01 -0.55 8.50 8.05 1iw4A6 CYS 12 HA -0.02 -0.09 0.20 -0.75 4.58 3.92 1iw4A6 CYS 12 HB2 -0.03 -0.07 -0.16 -0.04 2.97 2.67 1iw4A6 CYS 12 HB3 -0.05 0.19 -0.49 -0.04 2.97 2.58 1iw4A6 ARG 13 H -0.00 0.21 -0.00 -0.55 8.46 8.11 1iw4A6 ARG 13 HA -0.01 0.09 0.55 -0.75 4.34 4.21 1iw4A6 ARG 13 HB2 -0.00 0.33 0.05 -0.04 1.90 2.24 1iw4A6 ARG 13 HB3 -0.01 -0.09 0.16 -0.04 1.80 1.82 1iw4A6 ARG 13 HG2 -0.01 -0.07 0.10 -0.04 1.67 1.65 1iw4A6 ARG 13 HG3 -0.01 0.01 -0.00 -0.04 1.67 1.62 1iw4A6 ARG 13 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.18 1iw4A6 ARG 13 HD3 -0.02 -0.01 0.06 -0.04 3.22 3.21 1iw4A6 CYS 14 H -0.01 0.23 -0.96 -0.55 8.50 7.20 1iw4A6 CYS 14 HA -0.01 0.15 0.84 -0.75 4.58 4.81 1iw4A6 CYS 14 HB2 -0.01 0.05 -0.03 -0.04 2.97 2.95 1iw4A6 CYS 14 HB3 -0.01 0.00 -0.21 -0.04 2.97 2.71 1iw4A6 ASN 15 H -0.00 0.17 0.05 -0.55 8.53 8.21 1iw4A6 ASN 15 HA -0.00 0.18 0.65 -0.75 4.76 4.84 1iw4A6 ASN 15 HB2 -0.00 0.03 0.13 -0.04 2.88 2.99 1iw4A6 ASN 15 HB3 -0.00 0.00 -0.00 -0.04 2.79 2.74 1iw4A6 ASN 15 HD21 0.00 -0.06 0.11 -0.04 7.03 7.03 1iw4A6 ASN 15 HD22 0.00 0.05 0.02 -0.04 7.74 7.77 1iw4A6 LYS 16 H -0.00 0.09 0.05 -0.55 8.42 8.00 1iw4A6 LYS 16 HA 0.00 0.09 0.25 -0.75 4.32 3.90 1iw4A6 LYS 16 HB2 -0.00 0.04 0.11 -0.04 1.87 1.97 1iw4A6 LYS 16 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.74 1iw4A6 LYS 16 HG2 -0.00 0.00 -0.11 -0.04 1.46 1.32 1iw4A6 LYS 16 HG3 -0.00 0.05 0.00 -0.04 1.46 1.47 1iw4A6 LYS 16 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 1iw4A6 LYS 16 HD3 -0.00 -0.14 -0.08 -0.04 1.68 1.42 1iw4A6 LYS 16 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 1iw4A6 LYS 16 HE3 -0.00 0.38 -0.02 -0.04 2.99 3.31 1iw4A6 MET 17 H 0.00 0.09 0.07 -0.55 8.47 8.09 1iw4A6 MET 17 HA 0.01 -0.09 0.44 -0.75 4.52 4.12 1iw4A6 MET 17 HB2 0.01 -0.01 0.22 -0.04 2.15 2.32 1iw4A6 MET 17 HB3 0.01 -0.02 0.31 -0.04 2.03 2.29 1iw4A6 MET 17 HG2 0.02 -0.03 0.13 -0.04 2.63 2.71 1iw4A6 MET 17 HG3 0.02 -0.11 0.17 -0.04 2.56 2.59 1iw4A6 MET 17 HE3 0.01 -0.01 0.06 -0.04 2.10 2.11 1iw4A6 LEU 18 H 0.00 1.10 0.26 -0.55 8.37 9.19 1iw4A6 LEU 18 HA 0.01 0.04 0.42 -0.75 4.35 4.07 1iw4A6 LEU 18 HB2 0.00 0.02 0.15 -0.04 1.64 1.77 1iw4A6 LEU 18 HB3 0.00 0.15 -0.18 -0.04 1.64 1.57 1iw4A6 LEU 18 HG 0.00 0.01 -0.13 -0.04 1.64 1.48 1iw4A6 LEU 18 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 1iw4A6 LEU 18 HD23 0.00 -0.01 -0.19 -0.04 0.89 0.64 1iw4A6 GLY 19 H 0.00 -0.01 0.02 -0.55 8.43 7.90 1iw4A6 GLY 19 HA2 -0.00 0.23 0.95 -0.51 4.01 4.68 1iw4A6 GLY 19 HA3 -0.00 -0.10 0.43 -0.51 4.01 3.82 1iw4A6 ASP 20 H -0.01 0.03 0.18 -0.55 8.40 8.05 1iw4A6 ASP 20 HA -0.00 0.08 0.36 -0.75 4.63 4.31 1iw4A6 ASP 20 HB2 -0.03 -0.00 0.08 -0.04 2.71 2.72 1iw4A6 ASP 20 HB3 -0.02 -0.05 0.16 -0.04 2.70 2.76 1iw4A6 LEU 21 H -0.00 0.12 0.14 -0.55 8.37 8.07 1iw4A6 LEU 21 HA 0.01 0.26 0.92 -0.75 4.35 4.79 1iw4A6 LEU 21 HB2 0.00 0.05 -0.07 -0.04 1.64 1.58 1iw4A6 LEU 21 HB3 0.01 -0.14 0.11 -0.04 1.64 1.57 1iw4A6 LEU 21 HG 0.00 0.04 -0.02 -0.04 1.64 1.62 1iw4A6 LEU 21 HD13 0.00 0.00 -0.09 -0.04 0.93 0.80 1iw4A6 LEU 21 HD23 0.01 -0.05 -0.24 -0.04 0.89 0.56 1iw4A6 ILE 22 H 0.03 0.84 0.29 -0.55 8.25 8.87 1iw4A6 ILE 22 HA 0.02 0.10 0.84 -0.75 4.18 4.38 1iw4A6 ILE 22 HB -0.12 -0.02 -0.05 -0.04 1.89 1.66 1iw4A6 ILE 22 HG12 0.08 -0.10 -0.27 -0.04 1.49 1.16 1iw4A6 ILE 22 HG13 -0.32 0.05 -0.15 -0.04 1.21 0.75 1iw4A6 ILE 22 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.85 1iw4A6 ILE 22 HD13 0.07 -0.00 -0.28 -0.04 0.88 0.62 1iw4A6 CYS 23 H 0.07 0.15 -0.21 -0.55 8.50 7.97 1iw4A6 CYS 23 HA 0.06 0.20 0.97 -0.75 4.58 5.05 1iw4A6 CYS 23 HB2 0.04 -0.04 0.28 -0.04 2.97 3.20 1iw4A6 CYS 23 HB3 0.02 0.00 0.03 -0.04 2.97 2.98 1iw4A6 ALA 24 H 0.19 0.29 0.13 -0.55 8.40 8.46 1iw4A6 ALA 24 HA -0.16 0.21 0.90 -0.75 4.34 4.53 1iw4A6 ALA 24 HB3 -0.27 -0.03 0.00 -0.04 1.41 1.07 1iw4A6 VAL 25 H -0.40 0.79 0.35 -0.55 8.24 8.42 1iw4A6 VAL 25 HA -0.06 0.29 0.96 -0.75 4.13 4.57 1iw4A6 VAL 25 HB -0.09 0.01 -0.10 -0.04 2.12 1.90 1iw4A6 VAL 25 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.73 1iw4A6 VAL 25 HG23 -0.04 0.05 -0.31 -0.04 0.95 0.61 1iw4A6 ILE 26 H 0.01 0.26 0.14 -0.55 8.25 8.10 1iw4A6 ILE 26 HA 0.08 0.24 0.86 -0.75 4.18 4.60 1iw4A6 ILE 26 HB 0.08 -0.09 0.14 -0.04 1.89 1.98 1iw4A6 ILE 26 HG12 0.07 -0.07 0.28 -0.04 1.49 1.73 1iw4A6 ILE 26 HG13 0.12 0.01 0.03 -0.04 1.21 1.33 1iw4A6 ILE 26 HG23 0.28 0.04 0.06 -0.04 0.93 1.26 1iw4A6 ILE 26 HD13 0.21 -0.01 -0.19 -0.04 0.88 0.85 1iw4A6 GLY 27 H 0.03 0.18 0.12 -0.55 8.43 8.22 1iw4A6 GLY 27 HA2 0.00 0.10 0.33 -0.51 4.01 3.93 1iw4A6 GLY 27 HA3 0.01 0.04 0.31 -0.51 4.01 3.86 1iw4A6 ASP 28 H 0.02 -0.17 -0.70 -0.55 8.40 7.01 1iw4A6 ASP 28 HA 0.01 0.16 0.44 -0.75 4.63 4.49 1iw4A6 ASP 28 HB2 0.01 0.02 -0.40 -0.04 2.71 2.30 1iw4A6 ASP 28 HB3 0.01 -0.04 0.02 -0.04 2.70 2.66 1iw4A6 ALA 29 H 0.03 0.10 -0.07 -0.55 8.40 7.91 1iw4A6 ALA 29 HA 0.02 0.24 0.92 -0.75 4.34 4.77 1iw4A6 ALA 29 HB3 0.06 -0.00 -0.00 -0.04 1.41 1.42 1iw4A6 LYS 30 H 0.01 0.22 0.03 -0.55 8.42 8.13 1iw4A6 LYS 30 HA -0.00 0.37 1.17 -0.75 4.32 5.11 1iw4A6 LYS 30 HB2 -0.01 0.04 -0.03 -0.04 1.87 1.84 1iw4A6 LYS 30 HB3 -0.01 -0.00 -0.02 -0.04 1.79 1.72 1iw4A6 LYS 30 HG2 -0.00 -0.03 0.19 -0.04 1.46 1.57 1iw4A6 LYS 30 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 1iw4A6 LYS 30 HD2 0.00 -0.17 -0.16 -0.04 1.69 1.32 1iw4A6 LYS 30 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 1iw4A6 LYS 30 HE2 -0.01 0.02 -0.11 -0.04 2.99 2.85 1iw4A6 LYS 30 HE3 -0.00 0.02 -0.08 -0.04 2.99 2.89 1iw4A6 GLU 31 H 0.05 0.60 0.25 -0.55 8.60 8.95 1iw4A6 GLU 31 HA -0.04 0.16 0.94 -0.75 4.29 4.59 1iw4A6 GLU 31 HB2 -0.01 0.01 -0.02 -0.04 2.09 2.03 1iw4A6 GLU 31 HB3 -0.13 -0.04 0.15 -0.04 1.99 1.93 1iw4A6 GLU 31 HG2 0.01 0.01 -0.08 -0.04 2.34 2.24 1iw4A6 GLU 31 HG3 0.01 0.02 -0.56 -0.04 2.34 1.77 1iw4A6 GLU 32 H -0.21 0.12 0.22 -0.55 8.60 8.18 1iw4A6 GLU 32 HA -0.02 0.37 1.17 -0.75 4.29 5.05 1iw4A6 GLU 32 HB2 -0.10 -0.02 0.11 -0.04 2.09 2.04 1iw4A6 GLU 32 HB3 -0.05 0.01 0.08 -0.04 1.99 1.99 1iw4A6 GLU 32 HG2 -0.04 0.02 -0.07 -0.04 2.34 2.21 1iw4A6 GLU 32 HG3 -0.02 -0.13 0.08 -0.04 2.34 2.22 1iw4A6 HIS 33 H 0.07 0.53 0.35 -0.55 8.41 8.81 1iw4A6 HIS 33 HA 0.01 0.11 0.59 -0.75 4.63 4.58 1iw4A6 HIS 33 HB2 0.01 -0.07 -0.23 -0.04 3.26 2.94 1iw4A6 HIS 33 HB3 0.03 -0.07 -0.07 -0.04 3.20 3.04 1iw4A6 HIS 33 HD2 0.06 -0.03 -0.06 -0.04 6.97 6.90 1iw4A6 HIS 33 HE1 0.02 0.06 -0.20 -0.04 7.75 7.58 1iw4A6 ARG 34 H 0.08 0.14 0.10 -0.55 8.46 8.23 1iw4A6 ARG 34 HA 0.02 0.55 0.79 -0.75 4.34 4.95 1iw4A6 ARG 34 HB2 0.02 -0.05 -0.02 -0.04 1.90 1.82 1iw4A6 ARG 34 HB3 0.01 -0.07 0.02 -0.04 1.80 1.73 1iw4A6 ARG 34 HG2 0.01 -0.08 -0.12 -0.04 1.67 1.44 1iw4A6 ARG 34 HG3 0.01 0.04 0.01 -0.04 1.67 1.69 1iw4A6 ARG 34 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 1iw4A6 ARG 34 HD3 0.01 -0.08 -0.01 -0.04 3.22 3.09 1iw4A6 ASN 35 H 0.05 0.13 0.03 -0.55 8.53 8.19 1iw4A6 ASN 35 HA -0.00 0.15 0.52 -0.75 4.76 4.68 1iw4A6 ASN 35 HB2 0.03 0.04 0.18 -0.04 2.88 3.08 1iw4A6 ASN 35 HB3 0.01 -0.09 0.26 -0.04 2.79 2.92 1iw4A6 ASN 35 HD21 -0.00 0.20 0.21 -0.04 7.03 7.39 1iw4A6 ASN 35 HD22 0.00 -0.16 0.17 -0.04 7.74 7.71 1iw4A6 MET 36 H -0.02 0.73 -0.27 -0.55 8.47 8.36 1iw4A6 MET 36 HA -0.09 0.07 0.12 -0.75 4.52 3.87 1iw4A6 MET 36 HB2 -0.20 0.03 -0.02 -0.04 2.15 1.92 1iw4A6 MET 36 HB3 -0.09 0.09 0.02 -0.04 2.03 2.01 1iw4A6 MET 36 HG2 -0.12 -0.08 -0.33 -0.04 2.63 2.06 1iw4A6 MET 36 HG3 -0.34 0.02 -0.09 -0.04 2.56 2.12 1iw4A6 MET 36 HE3 -0.06 -0.04 -0.14 -0.04 2.10 1.82 1iw4A6 CYS 37 H -0.04 0.06 -0.73 -0.55 8.50 7.24 1iw4A6 CYS 37 HA -0.05 -0.01 0.48 -0.75 4.58 4.25 1iw4A6 CYS 37 HB2 -0.02 0.12 0.10 -0.04 2.97 3.12 1iw4A6 CYS 37 HB3 -0.02 -0.05 0.04 -0.04 2.97 2.90 1iw4A6 ALA 38 H -0.02 0.21 0.05 -0.55 8.40 8.09 1iw4A6 ALA 38 HA -0.04 0.05 0.38 -0.75 4.34 3.97 1iw4A6 ALA 38 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1iw4A6 LEU 39 H -0.04 0.20 -0.88 -0.55 8.37 7.10 1iw4A6 LEU 39 HA -0.02 0.16 0.37 -0.75 4.35 4.10 1iw4A6 LEU 39 HB2 -0.07 -0.04 -0.09 -0.04 1.64 1.40 1iw4A6 LEU 39 HB3 0.11 0.05 -0.14 -0.04 1.64 1.62 1iw4A6 LEU 39 HG -0.45 -0.04 -0.16 -0.04 1.64 0.95 1iw4A6 LEU 39 HD13 -0.60 0.00 -0.16 -0.04 0.93 0.13 1iw4A6 LEU 39 HD23 0.08 0.01 -0.08 -0.04 0.89 0.86 1iw4A6 CYS 40 H -0.03 0.48 0.06 -0.55 8.50 8.46 1iw4A6 CYS 40 HA 0.14 0.05 0.38 -0.75 4.58 4.39 1iw4A6 CYS 40 HB2 0.12 0.06 0.13 -0.04 2.97 3.23 1iw4A6 CYS 40 HB3 -0.02 -0.05 0.23 -0.04 2.97 3.09 1iw4A6 CYS 41 H -0.17 0.39 -0.32 -0.55 8.50 7.85 1iw4A6 CYS 41 HA -0.20 0.15 0.70 -0.75 4.58 4.48 1iw4A6 CYS 41 HB2 -0.06 -0.00 0.05 -0.04 2.97 2.91 1iw4A6 CYS 41 HB3 -0.08 -0.20 0.07 -0.04 2.97 2.72 1iw4A6 GLU 42 H -0.18 0.32 -0.20 -0.55 8.60 7.99 1iw4A6 GLU 42 HA -0.07 0.19 0.84 -0.75 4.29 4.50 1iw4A6 GLU 42 HB2 -0.05 -0.10 0.11 -0.04 2.09 2.02 1iw4A6 GLU 42 HB3 -0.04 -0.01 0.19 -0.04 1.99 2.08 1iw4A6 GLU 42 HG2 -0.01 -0.03 0.11 -0.04 2.34 2.37 1iw4A6 GLU 42 HG3 -0.02 0.04 0.08 -0.04 2.34 2.40 1iw4A6 HIS 43 H -0.49 0.07 -0.45 -0.55 8.41 6.99 1iw4A6 HIS 43 HA -0.36 0.09 0.59 -0.75 4.63 4.20 1iw4A6 HIS 43 HB2 -1.70 -0.24 0.10 -0.04 3.26 1.38 1iw4A6 HIS 43 HB3 -0.75 0.14 0.06 -0.04 3.20 2.60 1iw4A6 HIS 43 HD2 0.36 -0.05 -0.02 -0.04 6.97 7.21 1iw4A6 HIS 43 HE1 -0.01 0.04 0.01 -0.04 7.75 7.74 1iw4A6 PRO 44 HA -0.09 0.11 0.36 -0.51 4.44 4.32 1iw4A6 PRO 44 HB2 -0.14 -0.00 -0.01 -0.04 2.28 2.08 1iw4A6 PRO 44 HB3 -0.06 0.04 0.09 -0.04 2.02 2.05 1iw4A6 PRO 44 HG2 0.05 -0.01 0.07 -0.04 2.03 2.10 1iw4A6 PRO 44 HG3 -0.02 0.08 0.08 -0.04 2.03 2.14 1iw4A6 PRO 44 HD2 -1.29 -0.01 0.17 -0.04 3.68 2.51 1iw4A6 PRO 44 HD3 -0.31 0.19 0.22 -0.04 3.65 3.71 1iw4A6 GLY 45 H -0.56 -0.10 -0.34 -0.55 8.43 6.89 1iw4A6 GLY 45 HA2 -0.22 0.13 0.23 -0.51 4.01 3.63 1iw4A6 GLY 45 HA3 -0.19 0.09 0.42 -0.51 4.01 3.83 1iw4A6 GLY 46 H -1.83 0.14 -0.02 -0.55 8.43 6.17 1iw4A6 GLY 46 HA2 -0.63 0.01 0.28 -0.51 4.01 3.17 1iw4A6 GLY 46 HA3 -0.20 0.10 0.40 -0.51 4.01 3.80 1iw4A6 PHE 47 H -0.67 -0.14 -0.17 -0.55 8.34 6.81 1iw4A6 PHE 47 HA -0.34 0.11 0.33 -0.75 4.62 3.97 1iw4A6 PHE 47 HB2 -0.11 0.43 0.34 -0.04 3.15 3.77 1iw4A6 PHE 47 HB3 -0.14 -0.11 0.10 -0.04 3.06 2.87 1iw4A6 PHE 47 HD2 -0.04 -0.00 -0.20 -0.04 7.28 7.00 1iw4A6 PHE 47 HE2 0.22 -0.01 -0.15 -0.04 7.38 7.40 1iw4A6 PHE 47 HZ -0.01 -0.05 -0.12 -0.04 7.32 7.11 1iw4A6 GLU 48 H -0.44 0.29 0.27 -0.55 8.60 8.17 1iw4A6 GLU 48 HA -0.08 0.03 0.46 -0.75 4.29 3.94 1iw4A6 GLU 48 HB2 -0.14 0.16 -0.31 -0.04 2.09 1.76 1iw4A6 GLU 48 HB3 -0.12 0.10 -0.33 -0.04 1.99 1.60 1iw4A6 GLU 48 HG2 -0.13 0.14 -0.08 -0.04 2.34 2.22 1iw4A6 GLU 48 HG3 -0.13 -0.07 -0.24 -0.04 2.34 1.86 1iw4A6 TYR 49 H -0.46 1.09 0.43 -0.55 8.29 8.80 1iw4A6 TYR 49 HA -0.12 0.36 0.63 -0.75 4.56 4.68 1iw4A6 TYR 49 HB2 -0.02 -0.18 -0.20 -0.04 3.06 2.61 1iw4A6 TYR 49 HB3 -0.15 0.01 -0.20 -0.04 2.98 2.60 1iw4A6 TYR 49 HD2 0.09 -0.02 -0.34 -0.04 7.15 6.84 1iw4A6 TYR 49 HE2 0.11 -0.05 -0.14 -0.04 6.85 6.72 1iw4A6 SER 50 H 0.13 0.19 0.05 -0.55 8.46 8.29 1iw4A6 SER 50 HA 0.13 0.12 0.91 -0.75 4.49 4.89 1iw4A6 SER 50 HB2 0.04 0.05 0.07 -0.04 3.95 4.07 1iw4A6 SER 50 HB3 0.03 0.07 0.02 -0.04 3.93 4.01 1iw4A6 ASN 51 H 0.13 0.13 0.09 -0.55 8.53 8.32 1iw4A6 ASN 51 HA 0.02 0.05 0.63 -0.75 4.76 4.71 1iw4A6 ASN 51 HB2 0.03 0.01 0.11 -0.04 2.88 3.00 1iw4A6 ASN 51 HB3 0.01 -0.03 0.09 -0.04 2.79 2.82 1iw4A6 ASN 51 HD21 -0.04 -0.06 -0.02 -0.04 7.03 6.87 1iw4A6 ASN 51 HD22 -0.10 0.08 -0.00 -0.04 7.74 7.67 1iw4A6 GLY 52 H 0.01 1.06 0.50 -0.55 8.43 9.46 1iw4A6 GLY 52 HA2 0.01 -0.06 0.40 -0.51 4.01 3.85 1iw4A6 GLY 52 HA3 0.01 0.22 0.88 -0.51 4.01 4.61 1iw4A6 PRO 53 HA 0.00 -0.05 0.44 -0.51 4.44 4.32 1iw4A6 PRO 53 HB2 0.00 0.08 -0.02 -0.04 2.28 2.31 1iw4A6 PRO 53 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 1iw4A6 PRO 53 HG2 0.00 0.06 0.15 -0.04 2.03 2.20 1iw4A6 PRO 53 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 1iw4A6 PRO 53 HD2 0.01 0.13 0.23 -0.04 3.68 4.00 1iw4A6 PRO 53 HD3 0.00 0.07 0.18 -0.04 3.65 3.87 1iw4A6 CYS 54 H -0.00 -0.02 0.19 -0.55 8.50 8.11 1iw4A6 CYS 54 HA 0.00 0.22 0.88 -0.75 4.58 4.92 1iw4A6 CYS 54 HB2 -0.00 -0.09 0.02 -0.04 2.97 2.85 1iw4A6 CYS 54 HB3 -0.00 -0.00 -0.05 -0.04 2.97 2.87 1iw4A6 GLU 55 H -0.01 -0.04 0.05 -0.55 8.60 8.05 1iw4A6 GLU 55 HA -0.01 0.20 0.31 -0.75 4.29 4.02 1iw4A6 GLU 55 HB2 -0.03 0.02 0.05 -0.04 2.09 2.08 1iw4A6 GLU 55 HB3 -0.03 -0.04 0.09 -0.04 1.99 1.97 1iw4A6 GLU 55 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.30 1iw4A6 GLU 55 HG3 -0.02 0.05 0.06 -0.04 2.34 2.39