============================================================================= 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 1.072 -11.445 7.060 -99.200 -91.000 TYR 10 0.840 0.419 -7.847 -4.244 -99.200 -91.000 TRP 36 1.040 -9.890 -4.763 -5.449 -99.200 -91.000 TRP6 36 1.020 -8.331 -6.532 -5.545 -99.200 -91.000 TRP 37 1.040 -7.913 1.527 0.427 -99.200 -91.000 TRP6 37 1.020 -7.111 2.671 2.329 -99.200 -91.000 PHE 48 1.000 -0.815 -1.549 -3.010 -99.200 -91.000 PHE 52 1.000 -1.624 -8.434 0.419 -99.200 -91.000 HIS 60 0.900 -0.441 1.902 23.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2feiA17 MET 1 HA 0.00 -0.03 0.19 -0.75 4.52 3.93 2feiA17 MET 1 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.17 2feiA17 MET 1 HB3 -0.01 -0.01 -0.05 -0.04 2.03 1.93 2feiA17 MET 1 HG2 -0.00 -0.00 0.02 -0.04 2.63 2.60 2feiA17 MET 1 HG3 -0.01 0.00 0.04 -0.04 2.56 2.56 2feiA17 MET 1 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 2feiA17 ARG 2 H -0.01 0.14 0.11 -0.55 8.46 8.15 2feiA17 ARG 2 HA 0.03 0.09 0.68 -0.75 4.34 4.38 2feiA17 ARG 2 HB2 -0.03 -0.01 0.14 -0.04 1.90 1.96 2feiA17 ARG 2 HB3 0.04 -0.00 0.02 -0.04 1.80 1.81 2feiA17 ARG 2 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 2feiA17 ARG 2 HG3 0.01 0.02 -0.06 -0.04 1.67 1.60 2feiA17 ARG 2 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.14 2feiA17 ARG 2 HD3 -0.03 0.01 0.05 -0.04 3.22 3.21 2feiA17 GLN 3 H 0.05 0.23 0.24 -0.55 8.47 8.44 2feiA17 GLN 3 HA 0.06 0.17 0.85 -0.75 4.36 4.69 2feiA17 GLN 3 HB2 0.03 0.04 -0.05 -0.04 2.15 2.13 2feiA17 GLN 3 HB3 0.03 -0.03 -0.10 -0.04 2.02 1.88 2feiA17 GLN 3 HG2 0.04 -0.06 -0.11 -0.04 2.40 2.22 2feiA17 GLN 3 HG3 0.03 0.17 -0.21 -0.04 2.39 2.33 2feiA17 GLN 3 HE21 0.02 0.01 -0.10 -0.04 6.97 6.86 2feiA17 GLN 3 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.57 2feiA17 CYS 4 H 0.08 0.39 0.24 -0.55 8.50 8.66 2feiA17 CYS 4 HA 0.05 0.06 0.80 -0.75 4.58 4.74 2feiA17 CYS 4 HB2 0.07 -0.04 -0.48 -0.04 2.97 2.48 2feiA17 CYS 4 HB3 0.12 0.02 -0.15 -0.04 2.97 2.92 2feiA17 LYS 5 H 0.01 0.71 0.32 -0.55 8.42 8.91 2feiA17 LYS 5 HA 0.01 0.22 1.18 -0.75 4.32 4.98 2feiA17 LYS 5 HB2 0.01 -0.10 -0.16 -0.04 1.87 1.58 2feiA17 LYS 5 HB3 -0.01 0.00 0.08 -0.04 1.79 1.82 2feiA17 LYS 5 HG2 -0.01 0.14 -0.21 -0.04 1.46 1.34 2feiA17 LYS 5 HG3 0.00 -0.04 -0.74 -0.04 1.46 0.63 2feiA17 LYS 5 HD2 -0.01 0.06 -0.10 -0.04 1.69 1.61 2feiA17 LYS 5 HD3 -0.01 -0.05 -0.09 -0.04 1.68 1.48 2feiA17 LYS 5 HE2 -0.03 0.01 -0.32 -0.04 2.99 2.61 2feiA17 LYS 5 HE3 -0.03 -0.06 0.02 -0.04 2.99 2.88 2feiA17 VAL 6 H -0.01 0.34 0.21 -0.55 8.24 8.23 2feiA17 VAL 6 HA -0.02 -0.03 0.34 -0.75 4.13 3.67 2feiA17 VAL 6 HB 0.02 0.14 -0.17 -0.04 2.12 2.08 2feiA17 VAL 6 HG13 0.12 -0.04 -0.26 -0.04 0.97 0.75 2feiA17 VAL 6 HG23 -0.09 -0.03 -0.04 -0.04 0.95 0.75 2feiA17 LEU 7 H -0.05 0.23 0.04 -0.55 8.37 8.04 2feiA17 LEU 7 HA -0.11 0.14 0.76 -0.75 4.35 4.38 2feiA17 LEU 7 HB2 -0.31 -0.02 0.07 -0.04 1.64 1.33 2feiA17 LEU 7 HB3 -0.15 0.05 0.05 -0.04 1.64 1.55 2feiA17 LEU 7 HG -0.13 0.09 0.09 -0.04 1.64 1.65 2feiA17 LEU 7 HD13 -0.57 -0.04 -0.18 -0.04 0.93 0.10 2feiA17 LEU 7 HD23 -0.18 0.02 0.03 -0.04 0.89 0.72 2feiA17 PHE 8 H 0.05 -0.00 -0.04 -0.55 8.34 7.80 2feiA17 PHE 8 HA -0.02 0.22 0.86 -0.75 4.62 4.93 2feiA17 PHE 8 HB2 -0.18 0.01 0.03 -0.04 3.15 2.97 2feiA17 PHE 8 HB3 -0.09 0.09 0.09 -0.04 3.06 3.10 2feiA17 PHE 8 HD2 -0.12 0.02 0.06 -0.04 7.28 7.19 2feiA17 PHE 8 HE2 -0.07 -0.00 0.01 -0.04 7.38 7.27 2feiA17 PHE 8 HZ -0.06 -0.01 -0.00 -0.04 7.32 7.21 2feiA17 GLU 9 H 0.28 0.13 0.14 -0.55 8.60 8.61 2feiA17 GLU 9 HA 0.20 0.31 0.88 -0.75 4.29 4.93 2feiA17 GLU 9 HB2 0.14 -0.04 0.06 -0.04 2.09 2.21 2feiA17 GLU 9 HB3 0.11 0.01 -0.04 -0.04 1.99 2.03 2feiA17 GLU 9 HG2 0.12 0.10 0.11 -0.04 2.34 2.62 2feiA17 GLU 9 HG3 0.10 -0.16 0.14 -0.04 2.34 2.38 2feiA17 TYR 10 H 0.23 0.51 0.28 -0.55 8.29 8.76 2feiA17 TYR 10 HA 0.21 0.15 0.88 -0.75 4.56 5.05 2feiA17 TYR 10 HB2 -0.27 0.03 -0.11 -0.04 3.06 2.66 2feiA17 TYR 10 HB3 -0.07 -0.22 0.14 -0.04 2.98 2.79 2feiA17 TYR 10 HD2 -0.80 -0.05 -0.13 -0.04 7.15 6.14 2feiA17 TYR 10 HE2 -0.05 -0.07 -0.08 -0.04 6.85 6.61 2feiA17 ILE 11 H -0.66 0.17 0.10 -0.55 8.25 7.31 2feiA17 ILE 11 HA -0.02 0.23 0.98 -0.75 4.18 4.62 2feiA17 ILE 11 HB -0.17 -0.04 0.15 -0.04 1.89 1.80 2feiA17 ILE 11 HG12 -0.03 0.01 -0.06 -0.04 1.49 1.37 2feiA17 ILE 11 HG13 -0.01 0.08 -0.32 -0.04 1.21 0.92 2feiA17 ILE 11 HG23 -0.04 0.05 -0.06 -0.04 0.93 0.84 2feiA17 ILE 11 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 2feiA17 PRO 12 HA 0.24 0.04 0.43 -0.51 4.44 4.63 2feiA17 PRO 12 HB2 0.13 0.06 -0.10 -0.04 2.28 2.33 2feiA17 PRO 12 HB3 0.35 0.09 -0.46 -0.04 2.02 1.95 2feiA17 PRO 12 HG2 0.10 0.03 -0.08 -0.04 2.03 2.04 2feiA17 PRO 12 HG3 0.17 -0.04 -0.36 -0.04 2.03 1.76 2feiA17 PRO 12 HD2 0.08 0.09 0.18 -0.04 3.68 4.00 2feiA17 PRO 12 HD3 0.29 0.15 -0.02 -0.04 3.65 4.03 2feiA17 GLN 13 H 0.08 0.02 0.13 -0.55 8.47 8.16 2feiA17 GLN 13 HA 0.02 0.11 0.39 -0.75 4.36 4.13 2feiA17 GLN 13 HB2 -0.01 0.02 -0.36 -0.04 2.15 1.76 2feiA17 GLN 13 HB3 0.00 -0.04 0.17 -0.04 2.02 2.11 2feiA17 GLN 13 HG2 0.00 0.13 0.22 -0.04 2.40 2.71 2feiA17 GLN 13 HG3 -0.01 -0.02 -0.01 -0.04 2.39 2.31 2feiA17 GLN 13 HE21 0.01 0.04 0.03 -0.04 6.97 7.00 2feiA17 GLN 13 HE22 0.00 -0.04 0.01 -0.04 7.69 7.63 2feiA17 ASN 14 H 0.04 0.20 0.19 -0.55 8.53 8.41 2feiA17 ASN 14 HA 0.00 0.21 0.66 -0.75 4.76 4.87 2feiA17 ASN 14 HB2 0.01 -0.01 -0.13 -0.04 2.88 2.71 2feiA17 ASN 14 HB3 -0.02 -0.17 0.06 -0.04 2.79 2.63 2feiA17 ASN 14 HD21 -0.03 -0.10 0.07 -0.04 7.03 6.93 2feiA17 ASN 14 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 2feiA17 GLU 15 H -0.02 0.17 0.15 -0.55 8.60 8.36 2feiA17 GLU 15 HA -0.01 0.15 0.49 -0.75 4.29 4.16 2feiA17 GLU 15 HB2 -0.03 -0.04 0.14 -0.04 2.09 2.12 2feiA17 GLU 15 HB3 -0.03 0.05 0.04 -0.04 1.99 2.02 2feiA17 GLU 15 HG2 -0.01 0.05 0.06 -0.04 2.34 2.39 2feiA17 GLU 15 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 2feiA17 ASP 16 H -0.04 0.02 -0.23 -0.55 8.40 7.60 2feiA17 ASP 16 HA -0.07 0.27 0.88 -0.75 4.63 4.96 2feiA17 ASP 16 HB2 -0.08 -0.03 0.00 -0.04 2.71 2.56 2feiA17 ASP 16 HB3 -0.12 -0.00 0.19 -0.04 2.70 2.73 2feiA17 GLU 17 H -0.02 0.44 -0.33 -0.55 8.60 8.14 2feiA17 GLU 17 HA -0.03 0.34 0.94 -0.75 4.29 4.79 2feiA17 GLU 17 HB2 0.07 -0.13 0.10 -0.04 2.09 2.08 2feiA17 GLU 17 HB3 0.22 0.03 0.07 -0.04 1.99 2.27 2feiA17 GLU 17 HG2 0.15 0.16 0.10 -0.04 2.34 2.71 2feiA17 GLU 17 HG3 0.02 -0.05 -0.37 -0.04 2.34 1.91 2feiA17 LEU 18 H -0.08 0.35 0.15 -0.55 8.37 8.25 2feiA17 LEU 18 HA 0.07 0.23 0.76 -0.75 4.35 4.65 2feiA17 LEU 18 HB2 -0.13 -0.17 -0.10 -0.04 1.64 1.20 2feiA17 LEU 18 HB3 0.37 0.00 -0.26 -0.04 1.64 1.72 2feiA17 LEU 18 HG 0.11 -0.08 -0.02 -0.04 1.64 1.61 2feiA17 LEU 18 HD13 -0.00 -0.00 -0.40 -0.04 0.93 0.48 2feiA17 LEU 18 HD23 0.20 0.02 -0.20 -0.04 0.89 0.87 2feiA17 GLU 19 H 0.12 0.19 0.05 -0.55 8.60 8.41 2feiA17 GLU 19 HA 0.29 0.19 0.82 -0.75 4.29 4.83 2feiA17 GLU 19 HB2 0.12 0.00 0.03 -0.04 2.09 2.20 2feiA17 GLU 19 HB3 0.10 -0.03 0.14 -0.04 1.99 2.16 2feiA17 GLU 19 HG2 0.12 -0.01 -0.15 -0.04 2.34 2.25 2feiA17 GLU 19 HG3 0.14 0.12 0.12 -0.04 2.34 2.68 2feiA17 LEU 20 H 0.13 0.19 0.03 -0.55 8.37 8.18 2feiA17 LEU 20 HA -0.01 0.11 0.65 -0.75 4.35 4.35 2feiA17 LEU 20 HB2 -0.04 -0.03 0.03 -0.04 1.64 1.56 2feiA17 LEU 20 HB3 -0.13 0.04 -0.10 -0.04 1.64 1.42 2feiA17 LEU 20 HG -0.44 -0.03 -0.32 -0.04 1.64 0.80 2feiA17 LEU 20 HD13 -1.15 0.00 -0.12 -0.04 0.93 -0.37 2feiA17 LEU 20 HD23 -0.90 0.01 -0.19 -0.04 0.89 -0.23 2feiA17 LYS 21 H 0.04 0.18 0.13 -0.55 8.42 8.20 2feiA17 LYS 21 HA 0.08 0.09 0.79 -0.75 4.32 4.53 2feiA17 LYS 21 HB2 0.04 -0.02 0.08 -0.04 1.87 1.92 2feiA17 LYS 21 HB3 0.04 0.11 -0.08 -0.04 1.79 1.81 2feiA17 LYS 21 HG2 0.06 0.01 -0.08 -0.04 1.46 1.41 2feiA17 LYS 21 HG3 0.05 0.03 -0.08 -0.04 1.46 1.42 2feiA17 LYS 21 HD2 0.04 0.02 -0.04 -0.04 1.69 1.66 2feiA17 LYS 21 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 2feiA17 LYS 21 HE2 0.04 0.00 -0.04 -0.04 2.99 2.96 2feiA17 LYS 21 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.96 2feiA17 VAL 22 H 0.07 0.07 0.03 -0.55 8.24 7.87 2feiA17 VAL 22 HA 0.04 0.16 0.16 -0.75 4.13 3.74 2feiA17 VAL 22 HB 0.04 -0.05 0.00 -0.04 2.12 2.07 2feiA17 VAL 22 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 2feiA17 VAL 22 HG23 0.12 0.01 -0.38 -0.04 0.95 0.66 2feiA17 GLY 23 H -0.00 0.57 0.22 -0.55 8.43 8.68 2feiA17 GLY 23 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 2feiA17 GLY 23 HA3 0.00 0.11 0.65 -0.51 4.01 4.26 2feiA17 ASP 24 H 0.01 0.38 -0.23 -0.55 8.40 8.02 2feiA17 ASP 24 HA 0.02 0.13 0.79 -0.75 4.63 4.82 2feiA17 ASP 24 HB2 0.02 0.16 0.08 -0.04 2.71 2.92 2feiA17 ASP 24 HB3 0.02 0.02 0.02 -0.04 2.70 2.72 2feiA17 ILE 25 H 0.02 0.14 0.19 -0.55 8.25 8.06 2feiA17 ILE 25 HA 0.02 0.25 0.99 -0.75 4.18 4.69 2feiA17 ILE 25 HB 0.02 -0.03 0.03 -0.04 1.89 1.88 2feiA17 ILE 25 HG12 0.01 0.04 -0.26 -0.04 1.49 1.24 2feiA17 ILE 25 HG13 0.01 -0.00 -0.02 -0.04 1.21 1.16 2feiA17 ILE 25 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.78 2feiA17 ILE 25 HD13 0.01 0.00 -0.07 -0.04 0.88 0.78 2feiA17 ILE 26 H 0.05 0.66 0.35 -0.55 8.25 8.76 2feiA17 ILE 26 HA 0.07 0.22 0.97 -0.75 4.18 4.69 2feiA17 ILE 26 HB 0.11 -0.03 -0.00 -0.04 1.89 1.93 2feiA17 ILE 26 HG12 0.06 -0.01 -0.21 -0.04 1.49 1.29 2feiA17 ILE 26 HG13 0.04 0.14 -0.64 -0.04 1.21 0.72 2feiA17 ILE 26 HG23 0.21 0.03 -0.25 -0.04 0.93 0.88 2feiA17 ILE 26 HD13 -0.05 -0.00 -0.12 -0.04 0.88 0.67 2feiA17 ASP 27 H 0.06 0.40 0.27 -0.55 8.40 8.58 2feiA17 ASP 27 HA 0.05 0.20 0.83 -0.75 4.63 4.95 2feiA17 ASP 27 HB2 0.03 -0.01 0.22 -0.04 2.71 2.91 2feiA17 ASP 27 HB3 0.02 0.09 -0.02 -0.04 2.70 2.75 2feiA17 ILE 28 H 0.03 0.31 0.22 -0.55 8.25 8.26 2feiA17 ILE 28 HA 0.03 0.20 0.50 -0.75 4.18 4.15 2feiA17 ILE 28 HB -0.13 0.01 0.07 -0.04 1.89 1.80 2feiA17 ILE 28 HG12 -0.07 -0.05 -0.02 -0.04 1.49 1.30 2feiA17 ILE 28 HG13 0.15 0.06 -0.01 -0.04 1.21 1.38 2feiA17 ILE 28 HG23 -0.36 -0.03 -0.12 -0.04 0.93 0.37 2feiA17 ILE 28 HD13 0.10 0.02 -0.08 -0.04 0.88 0.87 2feiA17 ASN 29 H -0.05 0.05 -0.04 -0.55 8.53 7.95 2feiA17 ASN 29 HA -0.05 0.22 0.73 -0.75 4.76 4.91 2feiA17 ASN 29 HB2 -0.03 0.00 -0.04 -0.04 2.88 2.77 2feiA17 ASN 29 HB3 -0.05 -0.02 0.00 -0.04 2.79 2.68 2feiA17 ASN 29 HD21 -0.02 -0.00 -0.07 -0.04 7.03 6.90 2feiA17 ASN 29 HD22 -0.02 0.00 -0.03 -0.04 7.74 7.64 2feiA17 GLU 30 H -0.11 0.02 0.04 -0.55 8.60 8.00 2feiA17 GLU 30 HA -0.13 0.10 0.44 -0.75 4.29 3.95 2feiA17 GLU 30 HB2 -0.07 -0.08 -0.31 -0.04 2.09 1.59 2feiA17 GLU 30 HB3 -0.07 0.04 -0.17 -0.04 1.99 1.75 2feiA17 GLU 30 HG2 -0.06 -0.01 0.03 -0.04 2.34 2.26 2feiA17 GLU 30 HG3 -0.07 0.24 0.25 -0.04 2.34 2.73 2feiA17 GLU 31 H -0.20 0.19 0.07 -0.55 8.60 8.12 2feiA17 GLU 31 HA -0.37 -0.06 0.65 -0.75 4.29 3.76 2feiA17 GLU 31 HB2 -0.37 -0.00 0.11 -0.04 2.09 1.78 2feiA17 GLU 31 HB3 -0.14 0.05 0.03 -0.04 1.99 1.90 2feiA17 GLU 31 HG2 -0.03 0.05 -0.10 -0.04 2.34 2.22 2feiA17 GLU 31 HG3 -1.40 -0.05 0.06 -0.04 2.34 0.90 2feiA17 VAL 32 H 0.03 0.12 0.28 -0.55 8.24 8.12 2feiA17 VAL 32 HA 0.02 0.07 0.40 -0.75 4.13 3.87 2feiA17 VAL 32 HB 0.26 0.03 0.17 -0.04 2.12 2.53 2feiA17 VAL 32 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 2feiA17 VAL 32 HG23 0.05 -0.00 -0.12 -0.04 0.95 0.83 2feiA17 GLU 33 H 0.27 0.45 0.25 -0.55 8.60 9.04 2feiA17 GLU 33 HA 0.13 0.18 0.44 -0.75 4.29 4.29 2feiA17 GLU 33 HB2 0.16 -0.09 0.12 -0.04 2.09 2.24 2feiA17 GLU 33 HB3 0.13 0.21 -0.10 -0.04 1.99 2.19 2feiA17 GLU 33 HG2 0.40 -0.09 -0.12 -0.04 2.34 2.49 2feiA17 GLU 33 HG3 0.39 -0.02 -0.30 -0.04 2.34 2.36 2feiA17 GLU 34 H 0.13 0.20 0.09 -0.55 8.60 8.47 2feiA17 GLU 34 HA 0.15 0.09 0.45 -0.75 4.29 4.23 2feiA17 GLU 34 HB2 0.07 0.01 0.24 -0.04 2.09 2.36 2feiA17 GLU 34 HB3 0.05 0.05 0.12 -0.04 1.99 2.17 2feiA17 GLU 34 HG2 0.09 0.04 0.02 -0.04 2.34 2.45 2feiA17 GLU 34 HG3 0.09 -0.05 0.10 -0.04 2.34 2.44 2feiA17 GLY 35 H 0.15 0.54 0.29 -0.55 8.43 8.86 2feiA17 GLY 35 HA2 -0.22 0.02 0.36 -0.51 4.01 3.67 2feiA17 GLY 35 HA3 -0.29 0.15 0.54 -0.51 4.01 3.91 2feiA17 TRP 36 H 0.28 0.19 -0.01 -0.55 7.97 7.88 2feiA17 TRP 36 HA 0.16 0.13 1.04 -0.75 4.62 5.20 2feiA17 TRP 36 HB2 0.09 -0.06 0.08 -0.04 3.23 3.29 2feiA17 TRP 36 HB3 0.07 0.08 0.00 -0.04 3.23 3.34 2feiA17 TRP 36 HD1 0.06 -0.02 -0.12 -0.04 7.22 7.10 2feiA17 TRP 36 HE1 0.05 0.04 -0.08 -0.04 10.20 10.16 2feiA17 TRP 36 HE3 0.06 -0.02 -0.37 -0.04 7.59 7.22 2feiA17 TRP 36 HZ2 0.05 0.02 -0.04 -0.04 7.44 7.43 2feiA17 TRP 36 HZ3 0.09 0.02 -0.02 -0.04 7.13 7.18 2feiA17 TRP 36 HH2 0.08 0.03 -0.02 -0.04 7.19 7.23 2feiA17 TRP 37 H 0.52 0.54 0.31 -0.55 7.97 8.79 2feiA17 TRP 37 HA 0.11 0.04 1.06 -0.75 4.62 5.09 2feiA17 TRP 37 HB2 0.20 0.02 0.00 -0.04 3.23 3.41 2feiA17 TRP 37 HB3 0.18 0.11 -0.01 -0.04 3.23 3.48 2feiA17 TRP 37 HD1 0.09 0.15 -0.45 -0.04 7.22 6.97 2feiA17 TRP 37 HE1 0.04 0.00 -0.07 -0.04 10.20 10.13 2feiA17 TRP 37 HE3 0.09 0.03 -0.08 -0.04 7.59 7.58 2feiA17 TRP 37 HZ2 0.02 0.00 -0.05 -0.04 7.44 7.38 2feiA17 TRP 37 HZ3 0.03 0.00 -0.10 -0.04 7.13 7.02 2feiA17 TRP 37 HH2 0.02 0.01 -0.05 -0.04 7.19 7.13 2feiA17 SER 38 H 0.03 0.11 0.21 -0.55 8.46 8.26 2feiA17 SER 38 HA -0.22 0.29 1.06 -0.75 4.49 4.87 2feiA17 SER 38 HB2 -0.07 0.12 0.16 -0.04 3.95 4.12 2feiA17 SER 38 HB3 -0.08 -0.38 0.18 -0.04 3.93 3.62 2feiA17 GLY 39 H -0.15 0.35 0.23 -0.55 8.43 8.31 2feiA17 GLY 39 HA2 0.12 0.24 0.52 -0.51 4.01 4.38 2feiA17 GLY 39 HA3 0.38 0.01 0.10 -0.51 4.01 3.99 2feiA17 THR 40 H 0.07 0.81 0.31 -0.55 8.28 8.91 2feiA17 THR 40 HA 0.03 0.40 1.08 -0.75 4.39 5.13 2feiA17 THR 40 HB 0.02 0.01 0.10 -0.04 4.32 4.41 2feiA17 THR 40 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 2feiA17 LEU 41 H 0.03 0.59 0.24 -0.55 8.37 8.68 2feiA17 LEU 41 HA 0.04 0.06 0.74 -0.75 4.35 4.44 2feiA17 LEU 41 HB2 0.08 -0.02 -0.30 -0.04 1.64 1.35 2feiA17 LEU 41 HB3 0.06 0.03 0.05 -0.04 1.64 1.73 2feiA17 LEU 41 HG 0.05 0.11 0.20 -0.04 1.64 1.96 2feiA17 LEU 41 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 2feiA17 LEU 41 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.85 2feiA17 ASN 42 H 0.02 0.18 0.15 -0.55 8.53 8.34 2feiA17 ASN 42 HA 0.02 0.05 0.35 -0.75 4.76 4.42 2feiA17 ASN 42 HB2 0.02 -0.04 -0.24 -0.04 2.88 2.59 2feiA17 ASN 42 HB3 0.02 0.13 0.27 -0.04 2.79 3.17 2feiA17 ASN 42 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2feiA17 ASN 42 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 2feiA17 ASN 43 H 0.01 0.02 -0.13 -0.55 8.53 7.89 2feiA17 ASN 43 HA 0.00 -0.01 0.23 -0.75 4.76 4.23 2feiA17 ASN 43 HB2 0.01 -0.03 -0.45 -0.04 2.88 2.37 2feiA17 ASN 43 HB3 0.00 0.06 0.27 -0.04 2.79 3.08 2feiA17 ASN 43 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.93 2feiA17 ASN 43 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 2feiA17 LYS 44 H 0.01 -0.04 -0.49 -0.55 8.42 7.36 2feiA17 LYS 44 HA -0.00 0.16 0.94 -0.75 4.32 4.67 2feiA17 LYS 44 HB2 0.02 0.28 0.02 -0.04 1.87 2.15 2feiA17 LYS 44 HB3 0.02 -0.06 -0.04 -0.04 1.79 1.67 2feiA17 LYS 44 HG2 0.00 0.05 0.09 -0.04 1.46 1.56 2feiA17 LYS 44 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 2feiA17 LYS 44 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2feiA17 LYS 44 HD3 0.01 -0.00 0.05 -0.04 1.68 1.69 2feiA17 LYS 44 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 2feiA17 LYS 44 HE3 0.02 -0.02 0.01 -0.04 2.99 2.97 2feiA17 LEU 45 H -0.02 0.20 0.16 -0.55 8.37 8.17 2feiA17 LEU 45 HA -0.03 0.26 0.99 -0.75 4.35 4.81 2feiA17 LEU 45 HB2 -0.03 0.00 0.08 -0.04 1.64 1.65 2feiA17 LEU 45 HB3 -0.06 0.03 -0.04 -0.04 1.64 1.53 2feiA17 LEU 45 HG -0.02 -0.03 -0.14 -0.04 1.64 1.40 2feiA17 LEU 45 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.80 2feiA17 LEU 45 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 2feiA17 GLY 46 H -0.14 0.29 0.28 -0.55 8.43 8.31 2feiA17 GLY 46 HA2 -0.14 0.14 0.45 -0.51 4.01 3.95 2feiA17 GLY 46 HA3 -0.16 0.01 0.19 -0.51 4.01 3.53 2feiA17 LEU 47 H -0.27 0.15 -0.05 -0.55 8.37 7.65 2feiA17 LEU 47 HA -0.57 0.25 0.97 -0.75 4.35 4.25 2feiA17 LEU 47 HB2 -0.19 0.07 0.01 -0.04 1.64 1.49 2feiA17 LEU 47 HB3 -0.15 -0.00 -0.02 -0.04 1.64 1.42 2feiA17 LEU 47 HG -0.12 0.06 0.00 -0.04 1.64 1.54 2feiA17 LEU 47 HD13 -0.14 -0.06 -0.32 -0.04 0.93 0.36 2feiA17 LEU 47 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.64 2feiA17 PHE 48 H -0.14 0.49 0.29 -0.55 8.34 8.43 2feiA17 PHE 48 HA -0.00 0.11 0.55 -0.75 4.62 4.53 2feiA17 PHE 48 HB2 -0.59 0.06 0.00 -0.04 3.15 2.58 2feiA17 PHE 48 HB3 -0.87 0.10 0.09 -0.04 3.06 2.33 2feiA17 PHE 48 HD2 -0.16 0.03 -0.23 -0.04 7.28 6.87 2feiA17 PHE 48 HE2 0.04 0.01 -0.41 -0.04 7.38 6.98 2feiA17 PHE 48 HZ 0.03 -0.02 -0.32 -0.04 7.32 6.97 2feiA17 PRO 49 HA -0.24 0.12 0.55 -0.51 4.44 4.36 2feiA17 PRO 49 HB2 0.38 -0.04 0.08 -0.04 2.28 2.65 2feiA17 PRO 49 HB3 -0.22 0.08 0.15 -0.04 2.02 1.99 2feiA17 PRO 49 HG2 0.33 0.08 0.10 -0.04 2.03 2.50 2feiA17 PRO 49 HG3 0.28 0.07 0.10 -0.04 2.03 2.44 2feiA17 PRO 49 HD2 -0.34 0.11 0.21 -0.04 3.68 3.62 2feiA17 PRO 49 HD3 0.38 0.16 0.23 -0.04 3.65 4.38 2feiA17 SER 50 H -0.18 0.83 0.49 -0.55 8.46 9.05 2feiA17 SER 50 HA -0.13 0.05 0.38 -0.75 4.49 4.03 2feiA17 SER 50 HB2 -0.31 0.16 0.10 -0.04 3.95 3.86 2feiA17 SER 50 HB3 -0.56 0.04 -0.06 -0.04 3.93 3.31 2feiA17 ASN 51 H -0.06 0.01 -0.35 -0.55 8.53 7.59 2feiA17 ASN 51 HA -0.12 0.10 0.34 -0.75 4.76 4.32 2feiA17 ASN 51 HB2 -0.10 -0.03 0.08 -0.04 2.88 2.78 2feiA17 ASN 51 HB3 0.00 -0.03 -0.03 -0.04 2.79 2.69 2feiA17 ASN 51 HD21 -0.11 0.00 0.08 -0.04 7.03 6.96 2feiA17 ASN 51 HD22 -0.09 -0.01 0.05 -0.04 7.74 7.65 2feiA17 PHE 52 H 0.32 0.22 -0.67 -0.55 8.34 7.66 2feiA17 PHE 52 HA 0.02 0.07 0.53 -0.75 4.62 4.49 2feiA17 PHE 52 HB2 -0.14 0.11 0.09 -0.04 3.15 3.17 2feiA17 PHE 52 HB3 -0.08 -0.03 -0.05 -0.04 3.06 2.86 2feiA17 PHE 52 HD2 0.07 -0.02 -0.22 -0.04 7.28 7.06 2feiA17 PHE 52 HE2 0.13 0.12 0.03 -0.04 7.38 7.62 2feiA17 PHE 52 HZ 0.11 -0.01 0.03 -0.04 7.32 7.41 2feiA17 VAL 53 H 0.00 0.06 -0.04 -0.55 8.24 7.72 2feiA17 VAL 53 HA -0.04 -0.10 0.18 -0.75 4.13 3.41 2feiA17 VAL 53 HB 0.03 -0.01 -0.24 -0.04 2.12 1.85 2feiA17 VAL 53 HG13 -0.12 -0.00 -0.10 -0.04 0.97 0.70 2feiA17 VAL 53 HG23 -0.08 0.05 -0.16 -0.04 0.95 0.72 2feiA17 LYS 54 H -0.02 0.02 -0.72 -0.55 8.42 7.15 2feiA17 LYS 54 HA -0.07 0.17 0.97 -0.75 4.32 4.63 2feiA17 LYS 54 HB2 -0.06 -0.29 0.07 -0.04 1.87 1.55 2feiA17 LYS 54 HB3 -0.05 0.09 0.12 -0.04 1.79 1.91 2feiA17 LYS 54 HG2 -0.08 -0.01 0.12 -0.04 1.46 1.45 2feiA17 LYS 54 HG3 -0.09 0.02 0.05 -0.04 1.46 1.40 2feiA17 LYS 54 HD2 -0.09 -0.04 0.02 -0.04 1.69 1.53 2feiA17 LYS 54 HD3 -0.10 -0.05 -0.01 -0.04 1.68 1.48 2feiA17 LYS 54 HE2 -0.06 -0.08 -0.05 -0.04 2.99 2.76 2feiA17 LYS 54 HE3 -0.05 0.07 -0.23 -0.04 2.99 2.73 2feiA17 GLU 55 H -0.04 0.17 0.09 -0.55 8.60 8.28 2feiA17 GLU 55 HA 0.03 -0.03 0.65 -0.75 4.29 4.19 2feiA17 GLU 55 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.17 2feiA17 GLU 55 HB3 0.02 0.11 0.00 -0.04 1.99 2.09 2feiA17 GLU 55 HG2 0.11 -0.00 0.01 -0.04 2.34 2.42 2feiA17 GLU 55 HG3 0.11 0.11 0.05 -0.04 2.34 2.56 2feiA17 LEU 56 H 0.02 0.14 0.32 -0.55 8.37 8.30 2feiA17 LEU 56 HA -0.02 0.16 0.77 -0.75 4.35 4.50 2feiA17 LEU 56 HB2 0.00 0.01 0.07 -0.04 1.64 1.68 2feiA17 LEU 56 HB3 -0.01 0.03 0.15 -0.04 1.64 1.77 2feiA17 LEU 56 HG 0.00 -0.09 0.09 -0.04 1.64 1.59 2feiA17 LEU 56 HD13 0.00 0.00 -0.04 -0.04 0.93 0.86 2feiA17 LEU 56 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.82 2feiA17 GLU 57 H -0.03 0.14 0.21 -0.55 8.60 8.38 2feiA17 GLU 57 HA -0.02 0.20 0.91 -0.75 4.29 4.63 2feiA17 GLU 57 HB2 -0.07 0.03 0.15 -0.04 2.09 2.16 2feiA17 GLU 57 HB3 -0.05 -0.06 0.11 -0.04 1.99 1.95 2feiA17 GLU 57 HG2 -0.04 0.06 -0.22 -0.04 2.34 2.10 2feiA17 GLU 57 HG3 -0.08 0.03 -0.01 -0.04 2.34 2.24 2feiA17 LEU 58 H -0.01 0.16 0.11 -0.55 8.37 8.08 2feiA17 LEU 58 HA 0.00 0.24 0.89 -0.75 4.35 4.73 2feiA17 LEU 58 HB2 0.01 -0.01 0.12 -0.04 1.64 1.71 2feiA17 LEU 58 HB3 0.01 0.02 0.17 -0.04 1.64 1.80 2feiA17 LEU 58 HG 0.01 0.04 -0.37 -0.04 1.64 1.28 2feiA17 LEU 58 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2feiA17 LEU 58 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2feiA17 GLU 59 H -0.01 0.23 -0.14 -0.55 8.60 8.14 2feiA17 GLU 59 HA 0.04 0.10 0.33 -0.75 4.29 4.00 2feiA17 GLU 59 HB2 0.01 0.01 -0.47 -0.04 2.09 1.61 2feiA17 GLU 59 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.93 2feiA17 GLU 59 HG2 0.03 -0.16 0.15 -0.04 2.34 2.32 2feiA17 GLU 59 HG3 0.02 0.19 0.23 -0.04 2.34 2.74 2feiA17 HIS 60 H 0.09 0.12 0.04 -0.55 8.41 8.12 2feiA17 HIS 60 HA -0.00 0.14 0.30 -0.75 4.63 4.31 2feiA17 HIS 60 HB2 -0.00 0.10 -0.38 -0.04 3.26 2.94 2feiA17 HIS 60 HB3 -0.00 0.00 -0.02 -0.04 3.20 3.13 2feiA17 HIS 60 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.91 2feiA17 HIS 60 HE1 -0.01 -0.00 0.02 -0.04 7.75 7.71