============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 8 1.000 2.448 -12.198 6.115 -99.200 -91.000 TYR 10 0.840 -0.426 -9.054 -3.486 -99.200 -91.000 TRP 36 1.040 -9.884 -4.733 -5.833 -99.200 -91.000 TRP6 36 1.020 -8.224 -6.410 -5.794 -99.200 -91.000 TRP 37 1.040 -8.270 1.411 0.008 -99.200 -91.000 TRP6 37 1.020 -7.776 2.659 1.948 -99.200 -91.000 PHE 48 1.000 -0.547 -1.422 -3.019 -99.200 -91.000 PHE 52 1.000 -1.869 -8.632 0.763 -99.200 -91.000 HIS 60 0.900 2.108 11.669 22.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2feiA9 MET 1 HA 0.02 -0.12 0.18 -0.75 4.52 3.85 2feiA9 MET 1 HB2 0.01 0.01 0.04 -0.04 2.15 2.17 2feiA9 MET 1 HB3 0.01 -0.01 -0.08 -0.04 2.03 1.92 2feiA9 MET 1 HG2 0.01 -0.03 0.03 -0.04 2.63 2.60 2feiA9 MET 1 HG3 0.01 0.00 0.03 -0.04 2.56 2.57 2feiA9 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2feiA9 ARG 2 H 0.03 0.03 0.06 -0.55 8.46 8.03 2feiA9 ARG 2 HA 0.05 -0.07 0.41 -0.75 4.34 3.97 2feiA9 ARG 2 HB2 0.02 0.14 -0.37 -0.04 1.90 1.64 2feiA9 ARG 2 HB3 0.03 -0.01 0.20 -0.04 1.80 1.99 2feiA9 ARG 2 HG2 0.05 -0.04 0.04 -0.04 1.67 1.68 2feiA9 ARG 2 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.59 2feiA9 ARG 2 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.13 2feiA9 ARG 2 HD3 -0.02 0.06 -0.02 -0.04 3.22 3.19 2feiA9 GLN 3 H 0.06 0.13 0.15 -0.55 8.47 8.27 2feiA9 GLN 3 HA 0.08 0.19 0.79 -0.75 4.36 4.66 2feiA9 GLN 3 HB2 0.04 -0.06 -0.09 -0.04 2.15 2.00 2feiA9 GLN 3 HB3 0.05 -0.01 -0.11 -0.04 2.02 1.91 2feiA9 GLN 3 HG2 0.05 -0.05 -0.10 -0.04 2.40 2.26 2feiA9 GLN 3 HG3 0.04 0.26 -0.84 -0.04 2.39 1.81 2feiA9 GLN 3 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.88 2feiA9 GLN 3 HE22 0.03 -0.04 -0.06 -0.04 7.69 7.57 2feiA9 CYS 4 H 0.09 0.49 0.24 -0.55 8.50 8.77 2feiA9 CYS 4 HA 0.05 0.01 0.82 -0.75 4.58 4.71 2feiA9 CYS 4 HB2 0.09 -0.02 -0.16 -0.04 2.97 2.84 2feiA9 CYS 4 HB3 0.04 0.14 -0.53 -0.04 2.97 2.58 2feiA9 LYS 5 H 0.02 0.46 0.29 -0.55 8.42 8.63 2feiA9 LYS 5 HA 0.02 0.19 1.13 -0.75 4.32 4.90 2feiA9 LYS 5 HB2 0.02 -0.08 -0.22 -0.04 1.87 1.55 2feiA9 LYS 5 HB3 0.01 0.01 0.02 -0.04 1.79 1.80 2feiA9 LYS 5 HG2 0.00 0.20 -0.42 -0.04 1.46 1.20 2feiA9 LYS 5 HG3 0.01 0.12 -0.58 -0.04 1.46 0.97 2feiA9 LYS 5 HD2 0.01 -0.05 -0.52 -0.04 1.69 1.09 2feiA9 LYS 5 HD3 0.00 -0.08 -0.04 -0.04 1.68 1.52 2feiA9 LYS 5 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2feiA9 LYS 5 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.87 2feiA9 VAL 6 H -0.01 0.37 0.23 -0.55 8.24 8.27 2feiA9 VAL 6 HA -0.00 -0.09 0.41 -0.75 4.13 3.70 2feiA9 VAL 6 HB -0.04 0.13 -0.13 -0.04 2.12 2.05 2feiA9 VAL 6 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 2feiA9 VAL 6 HG23 -0.12 -0.02 0.05 -0.04 0.95 0.82 2feiA9 LEU 7 H 0.06 0.18 0.07 -0.55 8.37 8.13 2feiA9 LEU 7 HA 0.03 0.16 0.76 -0.75 4.35 4.55 2feiA9 LEU 7 HB2 0.09 -0.01 0.07 -0.04 1.64 1.74 2feiA9 LEU 7 HB3 0.04 0.06 0.05 -0.04 1.64 1.75 2feiA9 LEU 7 HG 0.08 0.00 0.06 -0.04 1.64 1.74 2feiA9 LEU 7 HD13 0.20 0.01 -0.19 -0.04 0.93 0.91 2feiA9 LEU 7 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 2feiA9 PHE 8 H 0.17 -0.01 -0.05 -0.55 8.34 7.90 2feiA9 PHE 8 HA 0.00 0.23 0.88 -0.75 4.62 4.98 2feiA9 PHE 8 HB2 0.08 -0.01 -0.03 -0.04 3.15 3.15 2feiA9 PHE 8 HB3 0.09 0.08 -0.05 -0.04 3.06 3.14 2feiA9 PHE 8 HD2 0.04 0.12 0.02 -0.04 7.28 7.42 2feiA9 PHE 8 HE2 0.03 0.00 0.03 -0.04 7.38 7.40 2feiA9 PHE 8 HZ 0.02 -0.01 0.02 -0.04 7.32 7.31 2feiA9 GLU 9 H -0.15 0.14 0.15 -0.55 8.60 8.20 2feiA9 GLU 9 HA -0.08 0.42 0.95 -0.75 4.29 4.83 2feiA9 GLU 9 HB2 -0.20 -0.04 0.07 -0.04 2.09 1.88 2feiA9 GLU 9 HB3 -0.07 0.01 -0.07 -0.04 1.99 1.82 2feiA9 GLU 9 HG2 -0.07 0.18 0.16 -0.04 2.34 2.58 2feiA9 GLU 9 HG3 -0.10 -0.13 0.06 -0.04 2.34 2.13 2feiA9 TYR 10 H -0.07 0.46 0.22 -0.55 8.29 8.35 2feiA9 TYR 10 HA -0.26 0.16 0.89 -0.75 4.56 4.60 2feiA9 TYR 10 HB2 -1.29 0.03 -0.12 -0.04 3.06 1.64 2feiA9 TYR 10 HB3 -0.38 -0.21 0.13 -0.04 2.98 2.47 2feiA9 TYR 10 HD2 -0.09 0.09 0.05 -0.04 7.15 7.15 2feiA9 TYR 10 HE2 0.26 -0.01 -0.01 -0.04 6.85 7.05 2feiA9 ILE 11 H -0.61 0.17 0.08 -0.55 8.25 7.34 2feiA9 ILE 11 HA -0.24 0.23 0.95 -0.75 4.18 4.36 2feiA9 ILE 11 HB -0.18 -0.04 0.14 -0.04 1.89 1.77 2feiA9 ILE 11 HG12 -0.09 -0.08 -0.19 -0.04 1.49 1.09 2feiA9 ILE 11 HG13 -0.06 0.01 -0.06 -0.04 1.21 1.05 2feiA9 ILE 11 HG23 -0.10 0.02 -0.05 -0.04 0.93 0.76 2feiA9 ILE 11 HD13 -0.08 0.02 -0.20 -0.04 0.88 0.58 2feiA9 PRO 12 HA -0.15 -0.01 0.41 -0.51 4.44 4.18 2feiA9 PRO 12 HB2 0.03 0.19 -0.11 -0.04 2.28 2.35 2feiA9 PRO 12 HB3 0.11 0.00 -0.40 -0.04 2.02 1.70 2feiA9 PRO 12 HG2 -0.02 0.03 -0.08 -0.04 2.03 1.92 2feiA9 PRO 12 HG3 0.04 -0.04 -0.32 -0.04 2.03 1.67 2feiA9 PRO 12 HD2 -0.12 0.09 0.17 -0.04 3.68 3.79 2feiA9 PRO 12 HD3 -0.13 0.13 -0.09 -0.04 3.65 3.51 2feiA9 GLN 13 H 0.03 -0.00 0.20 -0.55 8.47 8.15 2feiA9 GLN 13 HA -0.02 0.24 0.87 -0.75 4.36 4.70 2feiA9 GLN 13 HB2 0.02 0.02 0.06 -0.04 2.15 2.21 2feiA9 GLN 13 HB3 0.03 -0.04 0.02 -0.04 2.02 1.99 2feiA9 GLN 13 HG2 0.00 0.01 0.10 -0.04 2.40 2.47 2feiA9 GLN 13 HG3 0.01 0.03 0.02 -0.04 2.39 2.41 2feiA9 GLN 13 HE21 0.02 0.02 0.01 -0.04 6.97 6.97 2feiA9 GLN 13 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.65 2feiA9 ASN 14 H 0.03 -0.05 0.18 -0.55 8.53 8.14 2feiA9 ASN 14 HA 0.00 0.29 0.94 -0.75 4.76 5.24 2feiA9 ASN 14 HB2 0.01 0.02 0.03 -0.04 2.88 2.89 2feiA9 ASN 14 HB3 -0.00 -0.13 0.04 -0.04 2.79 2.66 2feiA9 ASN 14 HD21 -0.01 -0.26 0.15 -0.04 7.03 6.86 2feiA9 ASN 14 HD22 -0.01 0.11 0.08 -0.04 7.74 7.88 2feiA9 GLU 15 H -0.00 0.16 0.16 -0.55 8.60 8.38 2feiA9 GLU 15 HA 0.01 0.20 0.43 -0.75 4.29 4.17 2feiA9 GLU 15 HB2 -0.00 -0.05 0.17 -0.04 2.09 2.17 2feiA9 GLU 15 HB3 -0.00 0.04 -0.04 -0.04 1.99 1.95 2feiA9 GLU 15 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 2feiA9 GLU 15 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.33 2feiA9 ASP 16 H -0.01 -0.03 -0.16 -0.55 8.40 7.66 2feiA9 ASP 16 HA -0.02 0.11 0.40 -0.75 4.63 4.36 2feiA9 ASP 16 HB2 -0.03 -0.07 0.04 -0.04 2.71 2.60 2feiA9 ASP 16 HB3 -0.06 0.02 0.01 -0.04 2.70 2.63 2feiA9 GLU 17 H 0.03 0.09 -0.58 -0.55 8.60 7.59 2feiA9 GLU 17 HA 0.11 0.41 0.93 -0.75 4.29 4.99 2feiA9 GLU 17 HB2 0.13 -0.08 0.13 -0.04 2.09 2.23 2feiA9 GLU 17 HB3 0.34 0.07 0.09 -0.04 1.99 2.45 2feiA9 GLU 17 HG2 0.06 0.08 -0.15 -0.04 2.34 2.28 2feiA9 GLU 17 HG3 0.06 -0.16 0.02 -0.04 2.34 2.22 2feiA9 LEU 18 H 0.22 0.36 0.13 -0.55 8.37 8.54 2feiA9 LEU 18 HA 0.14 0.20 0.72 -0.75 4.35 4.66 2feiA9 LEU 18 HB2 0.01 -0.04 -0.13 -0.04 1.64 1.43 2feiA9 LEU 18 HB3 0.52 -0.02 -0.28 -0.04 1.64 1.82 2feiA9 LEU 18 HG 0.10 -0.01 -0.15 -0.04 1.64 1.54 2feiA9 LEU 18 HD13 0.13 0.03 -0.02 -0.04 0.93 1.03 2feiA9 LEU 18 HD23 0.03 0.03 -0.19 -0.04 0.89 0.72 2feiA9 GLU 19 H 0.14 0.17 0.07 -0.55 8.60 8.43 2feiA9 GLU 19 HA 0.11 0.12 0.67 -0.75 4.29 4.44 2feiA9 GLU 19 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 2feiA9 GLU 19 HB3 0.04 -0.05 0.17 -0.04 1.99 2.11 2feiA9 GLU 19 HG2 -0.02 0.08 -0.12 -0.04 2.34 2.24 2feiA9 GLU 19 HG3 -0.06 0.02 0.16 -0.04 2.34 2.42 2feiA9 LEU 20 H 0.11 0.18 0.09 -0.55 8.37 8.19 2feiA9 LEU 20 HA -0.06 0.05 0.40 -0.75 4.35 3.98 2feiA9 LEU 20 HB2 -0.24 -0.07 0.11 -0.04 1.64 1.40 2feiA9 LEU 20 HB3 -0.20 0.05 -0.06 -0.04 1.64 1.39 2feiA9 LEU 20 HG -0.53 -0.07 -0.04 -0.04 1.64 0.96 2feiA9 LEU 20 HD13 -1.06 0.01 -0.14 -0.04 0.93 -0.30 2feiA9 LEU 20 HD23 -0.16 -0.01 -0.09 -0.04 0.89 0.59 2feiA9 LYS 21 H -0.00 0.18 0.23 -0.55 8.42 8.27 2feiA9 LYS 21 HA -0.04 0.04 0.61 -0.75 4.32 4.18 2feiA9 LYS 21 HB2 0.00 0.06 0.09 -0.04 1.87 1.99 2feiA9 LYS 21 HB3 0.00 -0.05 0.10 -0.04 1.79 1.79 2feiA9 LYS 21 HG2 -0.03 0.03 -0.03 -0.04 1.46 1.40 2feiA9 LYS 21 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.38 2feiA9 LYS 21 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.54 2feiA9 LYS 21 HD3 -0.01 0.12 -0.23 -0.04 1.68 1.51 2feiA9 LYS 21 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2feiA9 LYS 21 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.87 2feiA9 VAL 22 H -0.06 0.08 0.09 -0.55 8.24 7.80 2feiA9 VAL 22 HA -0.04 0.13 0.15 -0.75 4.13 3.62 2feiA9 VAL 22 HB -0.12 -0.05 -0.25 -0.04 2.12 1.66 2feiA9 VAL 22 HG13 -0.08 -0.02 -0.01 -0.04 0.97 0.82 2feiA9 VAL 22 HG23 -0.07 0.08 -0.18 -0.04 0.95 0.73 2feiA9 GLY 23 H -0.02 0.52 0.18 -0.55 8.43 8.57 2feiA9 GLY 23 HA2 -0.01 0.02 0.31 -0.51 4.01 3.83 2feiA9 GLY 23 HA3 -0.01 0.10 0.60 -0.51 4.01 4.18 2feiA9 ASP 24 H -0.01 0.46 -0.26 -0.55 8.40 8.04 2feiA9 ASP 24 HA 0.01 0.10 0.77 -0.75 4.63 4.76 2feiA9 ASP 24 HB2 0.00 0.03 -0.04 -0.04 2.71 2.66 2feiA9 ASP 24 HB3 0.02 -0.08 0.03 -0.04 2.70 2.62 2feiA9 ILE 25 H 0.03 0.17 0.17 -0.55 8.25 8.06 2feiA9 ILE 25 HA 0.04 0.17 0.87 -0.75 4.18 4.50 2feiA9 ILE 25 HB 0.03 0.02 -0.06 -0.04 1.89 1.83 2feiA9 ILE 25 HG12 0.05 -0.02 -0.26 -0.04 1.49 1.22 2feiA9 ILE 25 HG13 0.05 0.22 -0.24 -0.04 1.21 1.20 2feiA9 ILE 25 HG23 0.03 -0.01 0.08 -0.04 0.93 0.99 2feiA9 ILE 25 HD13 0.03 -0.01 -0.29 -0.04 0.88 0.58 2feiA9 ILE 26 H 0.07 0.52 0.39 -0.55 8.25 8.68 2feiA9 ILE 26 HA 0.10 0.27 1.04 -0.75 4.18 4.84 2feiA9 ILE 26 HB 0.21 -0.03 0.06 -0.04 1.89 2.08 2feiA9 ILE 26 HG12 0.19 0.01 -0.16 -0.04 1.49 1.49 2feiA9 ILE 26 HG13 0.09 -0.03 -0.46 -0.04 1.21 0.76 2feiA9 ILE 26 HG23 0.28 0.06 -0.13 -0.04 0.93 1.10 2feiA9 ILE 26 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 2feiA9 ASP 27 H 0.09 0.33 0.32 -0.55 8.40 8.60 2feiA9 ASP 27 HA 0.09 0.19 0.95 -0.75 4.63 5.11 2feiA9 ASP 27 HB2 0.05 -0.03 0.13 -0.04 2.71 2.82 2feiA9 ASP 27 HB3 0.05 -0.11 0.17 -0.04 2.70 2.76 2feiA9 ILE 28 H 0.10 0.25 0.25 -0.55 8.25 8.29 2feiA9 ILE 28 HA 0.09 0.16 0.60 -0.75 4.18 4.27 2feiA9 ILE 28 HB -0.00 0.00 0.04 -0.04 1.89 1.89 2feiA9 ILE 28 HG12 0.44 0.00 0.01 -0.04 1.49 1.91 2feiA9 ILE 28 HG13 0.24 -0.03 0.03 -0.04 1.21 1.40 2feiA9 ILE 28 HG23 -0.12 -0.10 -0.03 -0.04 0.93 0.63 2feiA9 ILE 28 HD13 0.36 -0.01 -0.06 -0.04 0.88 1.14 2feiA9 ASN 29 H -0.01 0.06 -0.00 -0.55 8.53 8.03 2feiA9 ASN 29 HA -0.03 0.23 0.75 -0.75 4.76 4.96 2feiA9 ASN 29 HB2 -0.01 0.02 -0.05 -0.04 2.88 2.81 2feiA9 ASN 29 HB3 -0.03 -0.05 0.04 -0.04 2.79 2.71 2feiA9 ASN 29 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.93 2feiA9 ASN 29 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.64 2feiA9 GLU 30 H -0.08 0.08 0.11 -0.55 8.60 8.15 2feiA9 GLU 30 HA -0.16 0.08 0.45 -0.75 4.29 3.91 2feiA9 GLU 30 HB2 -0.06 0.03 -0.41 -0.04 2.09 1.61 2feiA9 GLU 30 HB3 -0.07 0.03 -0.11 -0.04 1.99 1.79 2feiA9 GLU 30 HG2 -0.06 -0.02 0.01 -0.04 2.34 2.24 2feiA9 GLU 30 HG3 -0.09 -0.02 0.10 -0.04 2.34 2.29 2feiA9 GLU 31 H -0.23 0.15 0.12 -0.55 8.60 8.09 2feiA9 GLU 31 HA -0.33 0.00 0.64 -0.75 4.29 3.85 2feiA9 GLU 31 HB2 -0.30 0.01 0.11 -0.04 2.09 1.86 2feiA9 GLU 31 HB3 -0.14 0.05 -0.12 -0.04 1.99 1.74 2feiA9 GLU 31 HG2 -0.31 0.01 -0.04 -0.04 2.34 1.95 2feiA9 GLU 31 HG3 -0.95 0.02 0.07 -0.04 2.34 1.44 2feiA9 VAL 32 H 0.04 0.25 0.28 -0.55 8.24 8.26 2feiA9 VAL 32 HA 0.01 0.22 0.94 -0.75 4.13 4.54 2feiA9 VAL 32 HB 0.14 -0.01 0.11 -0.04 2.12 2.31 2feiA9 VAL 32 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.87 2feiA9 VAL 32 HG23 0.01 0.02 -0.21 -0.04 0.95 0.73 2feiA9 GLU 33 H 0.26 0.41 0.31 -0.55 8.60 9.04 2feiA9 GLU 33 HA 0.16 0.20 0.75 -0.75 4.29 4.64 2feiA9 GLU 33 HB2 0.34 -0.03 -0.05 -0.04 2.09 2.31 2feiA9 GLU 33 HB3 0.46 0.05 0.01 -0.04 1.99 2.46 2feiA9 GLU 33 HG2 0.15 -0.01 0.04 -0.04 2.34 2.48 2feiA9 GLU 33 HG3 0.11 0.19 0.11 -0.04 2.34 2.72 2feiA9 GLU 34 H 0.17 0.19 0.13 -0.55 8.60 8.54 2feiA9 GLU 34 HA 0.14 0.03 0.45 -0.75 4.29 4.16 2feiA9 GLU 34 HB2 0.02 0.04 0.04 -0.04 2.09 2.16 2feiA9 GLU 34 HB3 0.07 0.04 0.13 -0.04 1.99 2.19 2feiA9 GLU 34 HG2 0.12 -0.05 0.18 -0.04 2.34 2.55 2feiA9 GLU 34 HG3 0.03 0.02 0.11 -0.04 2.34 2.46 2feiA9 GLY 35 H 0.06 0.19 0.21 -0.55 8.43 8.34 2feiA9 GLY 35 HA2 -0.32 -0.01 0.39 -0.51 4.01 3.56 2feiA9 GLY 35 HA3 -0.51 0.21 0.72 -0.51 4.01 3.92 2feiA9 TRP 36 H 0.16 0.39 -0.62 -0.55 7.97 7.35 2feiA9 TRP 36 HA 0.17 0.16 0.87 -0.75 4.62 5.06 2feiA9 TRP 36 HB2 0.11 -0.12 0.10 -0.04 3.23 3.27 2feiA9 TRP 36 HB3 0.11 0.05 -0.06 -0.04 3.23 3.29 2feiA9 TRP 36 HD1 0.06 -0.08 -0.19 -0.04 7.22 6.97 2feiA9 TRP 36 HE1 0.03 0.02 -0.05 -0.04 10.20 10.16 2feiA9 TRP 36 HE3 0.11 -0.02 -0.28 -0.04 7.59 7.36 2feiA9 TRP 36 HZ2 0.03 0.01 -0.04 -0.04 7.44 7.41 2feiA9 TRP 36 HZ3 0.11 0.00 -0.02 -0.04 7.13 7.18 2feiA9 TRP 36 HH2 0.07 0.01 -0.02 -0.04 7.19 7.21 2feiA9 TRP 37 H 0.53 0.54 0.32 -0.55 7.97 8.81 2feiA9 TRP 37 HA 0.12 0.07 1.01 -0.75 4.62 5.07 2feiA9 TRP 37 HB2 0.19 0.02 0.05 -0.04 3.23 3.45 2feiA9 TRP 37 HB3 0.16 0.12 0.04 -0.04 3.23 3.50 2feiA9 TRP 37 HD1 0.07 0.02 -0.67 -0.04 7.22 6.60 2feiA9 TRP 37 HE1 0.01 -0.04 -0.06 -0.04 10.20 10.07 2feiA9 TRP 37 HE3 0.08 0.06 -0.05 -0.04 7.59 7.64 2feiA9 TRP 37 HZ2 0.01 -0.01 -0.05 -0.04 7.44 7.35 2feiA9 TRP 37 HZ3 0.03 0.01 -0.08 -0.04 7.13 7.06 2feiA9 TRP 37 HH2 0.01 0.01 -0.05 -0.04 7.19 7.12 2feiA9 SER 38 H 0.09 0.13 0.19 -0.55 8.46 8.33 2feiA9 SER 38 HA -0.12 0.25 1.01 -0.75 4.49 4.89 2feiA9 SER 38 HB2 -0.02 0.08 0.07 -0.04 3.95 4.04 2feiA9 SER 38 HB3 -0.03 -0.23 0.11 -0.04 3.93 3.74 2feiA9 GLY 39 H -0.15 0.47 0.32 -0.55 8.43 8.52 2feiA9 GLY 39 HA2 0.12 0.21 0.52 -0.51 4.01 4.35 2feiA9 GLY 39 HA3 0.26 0.01 0.16 -0.51 4.01 3.93 2feiA9 THR 40 H 0.10 0.26 0.26 -0.55 8.28 8.35 2feiA9 THR 40 HA 0.03 0.39 1.13 -0.75 4.39 5.19 2feiA9 THR 40 HB 0.04 -0.04 0.17 -0.04 4.32 4.45 2feiA9 THR 40 HG23 0.02 -0.03 -0.10 -0.04 1.22 1.08 2feiA9 LEU 41 H 0.04 0.73 0.20 -0.55 8.37 8.80 2feiA9 LEU 41 HA 0.06 0.12 0.82 -0.75 4.35 4.59 2feiA9 LEU 41 HB2 0.08 0.02 0.02 -0.04 1.64 1.72 2feiA9 LEU 41 HB3 0.06 0.02 0.05 -0.04 1.64 1.73 2feiA9 LEU 41 HG 0.13 0.04 -0.38 -0.04 1.64 1.39 2feiA9 LEU 41 HD13 0.16 -0.01 -0.13 -0.04 0.93 0.91 2feiA9 LEU 41 HD23 0.07 0.00 0.01 -0.04 0.89 0.93 2feiA9 ASN 42 H 0.03 0.17 0.09 -0.55 8.53 8.28 2feiA9 ASN 42 HA 0.02 0.03 0.36 -0.75 4.76 4.42 2feiA9 ASN 42 HB2 0.02 0.25 0.31 -0.04 2.88 3.42 2feiA9 ASN 42 HB3 0.02 0.00 0.16 -0.04 2.79 2.93 2feiA9 ASN 42 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 2feiA9 ASN 42 HD22 0.02 0.02 -0.01 -0.04 7.74 7.72 2feiA9 ASN 43 H 0.02 0.07 0.03 -0.55 8.53 8.10 2feiA9 ASN 43 HA 0.01 0.01 0.26 -0.75 4.76 4.28 2feiA9 ASN 43 HB2 0.01 -0.05 -0.37 -0.04 2.88 2.43 2feiA9 ASN 43 HB3 0.01 0.08 0.20 -0.04 2.79 3.04 2feiA9 ASN 43 HD21 0.00 0.01 0.08 -0.04 7.03 7.08 2feiA9 ASN 43 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 2feiA9 LYS 44 H 0.02 -0.09 -0.74 -0.55 8.42 7.06 2feiA9 LYS 44 HA 0.01 0.17 0.91 -0.75 4.32 4.65 2feiA9 LYS 44 HB2 0.02 0.29 0.02 -0.04 1.87 2.17 2feiA9 LYS 44 HB3 0.01 -0.01 -0.08 -0.04 1.79 1.67 2feiA9 LYS 44 HG2 0.01 0.15 -0.33 -0.04 1.46 1.25 2feiA9 LYS 44 HG3 0.02 -0.03 -0.02 -0.04 1.46 1.39 2feiA9 LYS 44 HD2 0.00 -0.03 0.05 -0.04 1.69 1.67 2feiA9 LYS 44 HD3 0.00 0.07 0.07 -0.04 1.68 1.78 2feiA9 LYS 44 HE2 0.00 -0.04 0.02 -0.04 2.99 2.94 2feiA9 LYS 44 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 2feiA9 LEU 45 H -0.01 0.20 0.12 -0.55 8.37 8.14 2feiA9 LEU 45 HA -0.02 0.36 1.09 -0.75 4.35 5.03 2feiA9 LEU 45 HB2 -0.02 -0.01 0.14 -0.04 1.64 1.70 2feiA9 LEU 45 HB3 -0.04 -0.00 0.01 -0.04 1.64 1.57 2feiA9 LEU 45 HG -0.01 -0.03 -0.25 -0.04 1.64 1.32 2feiA9 LEU 45 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 2feiA9 LEU 45 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 2feiA9 GLY 46 H -0.10 0.60 0.33 -0.55 8.43 8.72 2feiA9 GLY 46 HA2 -0.10 0.21 0.90 -0.51 4.01 4.50 2feiA9 GLY 46 HA3 -0.13 0.01 0.22 -0.51 4.01 3.60 2feiA9 LEU 47 H -0.15 0.40 0.27 -0.55 8.37 8.35 2feiA9 LEU 47 HA -0.38 0.23 1.06 -0.75 4.35 4.51 2feiA9 LEU 47 HB2 -0.04 0.02 0.05 -0.04 1.64 1.62 2feiA9 LEU 47 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.62 2feiA9 LEU 47 HG -0.09 -0.07 -0.19 -0.04 1.64 1.25 2feiA9 LEU 47 HD13 -0.07 0.07 0.07 -0.04 0.93 0.96 2feiA9 LEU 47 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.73 2feiA9 PHE 48 H 0.16 0.72 0.37 -0.55 8.34 9.03 2feiA9 PHE 48 HA 0.36 0.06 0.51 -0.75 4.62 4.80 2feiA9 PHE 48 HB2 0.12 0.03 0.05 -0.04 3.15 3.31 2feiA9 PHE 48 HB3 0.24 0.09 0.12 -0.04 3.06 3.47 2feiA9 PHE 48 HD2 0.18 0.03 -0.23 -0.04 7.28 7.21 2feiA9 PHE 48 HE2 0.14 -0.01 -0.33 -0.04 7.38 7.14 2feiA9 PHE 48 HZ 0.11 -0.05 -0.21 -0.04 7.32 7.13 2feiA9 PRO 49 HA -0.26 0.26 0.62 -0.51 4.44 4.55 2feiA9 PRO 49 HB2 -0.36 -0.05 0.15 -0.04 2.28 1.97 2feiA9 PRO 49 HB3 -0.51 0.06 0.15 -0.04 2.02 1.67 2feiA9 PRO 49 HG2 -0.05 0.06 0.10 -0.04 2.03 2.10 2feiA9 PRO 49 HG3 0.15 0.06 0.10 -0.04 2.03 2.29 2feiA9 PRO 49 HD2 -0.01 0.12 0.20 -0.04 3.68 3.95 2feiA9 PRO 49 HD3 0.50 0.13 0.23 -0.04 3.65 4.47 2feiA9 SER 50 H -0.21 0.92 0.47 -0.55 8.46 9.09 2feiA9 SER 50 HA -0.17 0.08 0.38 -0.75 4.49 4.02 2feiA9 SER 50 HB2 -1.37 0.04 0.02 -0.04 3.95 2.60 2feiA9 SER 50 HB3 -0.82 -0.06 -0.01 -0.04 3.93 3.00 2feiA9 ASN 51 H -0.42 0.05 -0.32 -0.55 8.53 7.29 2feiA9 ASN 51 HA -0.35 0.08 0.34 -0.75 4.76 4.08 2feiA9 ASN 51 HB2 -0.46 -0.07 0.09 -0.04 2.88 2.39 2feiA9 ASN 51 HB3 -0.61 0.03 -0.08 -0.04 2.79 2.09 2feiA9 ASN 51 HD21 -0.37 -0.01 -0.01 -0.04 7.03 6.60 2feiA9 ASN 51 HD22 -0.25 -0.00 0.02 -0.04 7.74 7.47 2feiA9 PHE 52 H -0.26 0.23 -0.63 -0.55 8.34 7.13 2feiA9 PHE 52 HA -0.15 0.07 0.51 -0.75 4.62 4.30 2feiA9 PHE 52 HB2 -0.29 0.15 0.14 -0.04 3.15 3.11 2feiA9 PHE 52 HB3 -0.17 -0.04 -0.02 -0.04 3.06 2.79 2feiA9 PHE 52 HD2 -0.27 0.05 -0.01 -0.04 7.28 7.00 2feiA9 PHE 52 HE2 -0.56 -0.00 -0.01 -0.04 7.38 6.77 2feiA9 PHE 52 HZ 0.10 -0.01 0.01 -0.04 7.32 7.38 2feiA9 VAL 53 H -0.03 0.07 -0.01 -0.55 8.24 7.72 2feiA9 VAL 53 HA -0.04 -0.12 0.25 -0.75 4.13 3.46 2feiA9 VAL 53 HB -0.01 0.00 -0.22 -0.04 2.12 1.86 2feiA9 VAL 53 HG13 -0.12 -0.00 -0.03 -0.04 0.97 0.77 2feiA9 VAL 53 HG23 -0.11 0.02 -0.18 -0.04 0.95 0.64 2feiA9 LYS 54 H -0.01 0.07 -0.70 -0.55 8.42 7.23 2feiA9 LYS 54 HA -0.04 0.20 1.00 -0.75 4.32 4.73 2feiA9 LYS 54 HB2 0.01 -0.23 0.03 -0.04 1.87 1.63 2feiA9 LYS 54 HB3 0.00 0.31 0.11 -0.04 1.79 2.18 2feiA9 LYS 54 HG2 -0.02 -0.01 0.07 -0.04 1.46 1.47 2feiA9 LYS 54 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 2feiA9 LYS 54 HD2 0.00 -0.06 0.00 -0.04 1.69 1.59 2feiA9 LYS 54 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 2feiA9 LYS 54 HE2 -0.00 0.19 -0.01 -0.04 2.99 3.13 2feiA9 LYS 54 HE3 -0.00 -0.08 -0.00 -0.04 2.99 2.86 2feiA9 GLU 55 H -0.02 0.17 0.11 -0.55 8.60 8.30 2feiA9 GLU 55 HA 0.02 -0.01 0.59 -0.75 4.29 4.15 2feiA9 GLU 55 HB2 -0.00 0.02 0.08 -0.04 2.09 2.15 2feiA9 GLU 55 HB3 -0.00 0.03 0.03 -0.04 1.99 2.01 2feiA9 GLU 55 HG2 0.02 -0.10 -0.00 -0.04 2.34 2.22 2feiA9 GLU 55 HG3 0.05 0.04 0.06 -0.04 2.34 2.44 2feiA9 LEU 56 H 0.02 0.14 0.31 -0.55 8.37 8.30 2feiA9 LEU 56 HA 0.01 0.10 0.50 -0.75 4.35 4.21 2feiA9 LEU 56 HB2 0.02 -0.06 0.25 -0.04 1.64 1.81 2feiA9 LEU 56 HB3 0.01 0.21 0.06 -0.04 1.64 1.88 2feiA9 LEU 56 HG 0.02 0.01 0.02 -0.04 1.64 1.64 2feiA9 LEU 56 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2feiA9 LEU 56 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 2feiA9 GLU 57 H 0.01 -0.04 0.06 -0.55 8.60 8.09 2feiA9 GLU 57 HA 0.00 -0.05 0.28 -0.75 4.29 3.77 2feiA9 GLU 57 HB2 -0.00 0.03 -0.52 -0.04 2.09 1.56 2feiA9 GLU 57 HB3 -0.01 0.11 0.10 -0.04 1.99 2.16 2feiA9 GLU 57 HG2 -0.01 0.03 0.02 -0.04 2.34 2.34 2feiA9 GLU 57 HG3 -0.01 -0.15 0.11 -0.04 2.34 2.26 2feiA9 LEU 58 H -0.02 0.00 0.09 -0.55 8.37 7.89 2feiA9 LEU 58 HA -0.05 -0.12 0.40 -0.75 4.35 3.83 2feiA9 LEU 58 HB2 -0.02 0.32 -0.20 -0.04 1.64 1.71 2feiA9 LEU 58 HB3 -0.04 0.05 -0.07 -0.04 1.64 1.54 2feiA9 LEU 58 HG -0.02 -0.06 -0.05 -0.04 1.64 1.47 2feiA9 LEU 58 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.85 2feiA9 LEU 58 HD23 -0.05 -0.00 0.02 -0.04 0.89 0.82 2feiA9 GLU 59 H -0.10 0.02 0.09 -0.55 8.60 8.07 2feiA9 GLU 59 HA -0.00 0.17 0.59 -0.75 4.29 4.29 2feiA9 GLU 59 HB2 -0.04 -0.03 0.09 -0.04 2.09 2.07 2feiA9 GLU 59 HB3 -0.11 -0.11 0.16 -0.04 1.99 1.88 2feiA9 GLU 59 HG2 0.05 0.06 -0.02 -0.04 2.34 2.39 2feiA9 GLU 59 HG3 0.03 -0.01 -0.00 -0.04 2.34 2.32 2feiA9 HIS 60 H -0.36 0.01 0.03 -0.55 8.41 7.54 2feiA9 HIS 60 HA 0.01 0.32 0.69 -0.75 4.63 4.89 2feiA9 HIS 60 HB2 0.00 0.04 0.05 -0.04 3.26 3.32 2feiA9 HIS 60 HB3 0.01 0.04 -0.13 -0.04 3.20 3.07 2feiA9 HIS 60 HD2 0.00 0.01 -0.02 -0.04 6.97 6.92 2feiA9 HIS 60 HE1 0.00 0.01 0.02 -0.04 7.75 7.74