============================================================================= 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 1.891 -12.123 6.982 -99.200 -91.000 TYR 10 0.840 0.061 -7.913 -3.329 -99.200 -91.000 TRP 36 1.040 -9.122 -5.159 -5.467 -99.200 -91.000 TRP6 36 1.020 -7.300 -6.635 -5.725 -99.200 -91.000 TRP 37 1.040 -7.914 1.539 0.279 -99.200 -91.000 TRP6 37 1.020 -7.208 2.719 2.197 -99.200 -91.000 PHE 48 1.000 -0.287 -1.346 -3.428 -99.200 -91.000 PHE 52 1.000 -1.276 -8.625 1.456 -99.200 -91.000 HIS 60 0.900 -10.258 6.953 18.494 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2feiA11 MET 1 HA 0.01 -0.16 0.20 -0.75 4.52 3.82 2feiA11 MET 1 HB2 0.00 -0.02 -0.04 -0.04 2.15 2.06 2feiA11 MET 1 HB3 0.00 -0.04 0.05 -0.04 2.03 2.00 2feiA11 MET 1 HG2 0.00 -0.04 0.04 -0.04 2.63 2.59 2feiA11 MET 1 HG3 0.00 0.07 0.14 -0.04 2.56 2.73 2feiA11 MET 1 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 2feiA11 ARG 2 H 0.02 0.02 0.05 -0.55 8.46 7.99 2feiA11 ARG 2 HA 0.03 -0.09 0.43 -0.75 4.34 3.97 2feiA11 ARG 2 HB2 0.00 0.20 -0.33 -0.04 1.90 1.73 2feiA11 ARG 2 HB3 0.02 -0.03 0.08 -0.04 1.80 1.83 2feiA11 ARG 2 HG2 0.02 -0.05 0.05 -0.04 1.67 1.65 2feiA11 ARG 2 HG3 0.00 0.01 -0.06 -0.04 1.67 1.58 2feiA11 ARG 2 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 2feiA11 ARG 2 HD3 0.06 -0.02 -0.02 -0.04 3.22 3.21 2feiA11 GLN 3 H 0.05 0.12 0.19 -0.55 8.47 8.28 2feiA11 GLN 3 HA 0.06 0.20 0.99 -0.75 4.36 4.85 2feiA11 GLN 3 HB2 0.04 -0.08 -0.02 -0.04 2.15 2.04 2feiA11 GLN 3 HB3 0.04 0.01 -0.04 -0.04 2.02 1.99 2feiA11 GLN 3 HG2 0.03 0.02 -0.18 -0.04 2.40 2.23 2feiA11 GLN 3 HG3 0.03 0.17 -0.81 -0.04 2.39 1.74 2feiA11 GLN 3 HE21 0.03 -0.12 -0.12 -0.04 6.97 6.72 2feiA11 GLN 3 HE22 0.02 -0.00 -0.08 -0.04 7.69 7.59 2feiA11 CYS 4 H 0.07 0.72 0.35 -0.55 8.50 9.09 2feiA11 CYS 4 HA 0.05 0.14 0.90 -0.75 4.58 4.93 2feiA11 CYS 4 HB2 0.12 -0.05 -0.15 -0.04 2.97 2.85 2feiA11 CYS 4 HB3 0.07 -0.01 -0.69 -0.04 2.97 2.30 2feiA11 LYS 5 H 0.02 0.72 0.31 -0.55 8.42 8.91 2feiA11 LYS 5 HA 0.00 0.26 1.13 -0.75 4.32 4.96 2feiA11 LYS 5 HB2 0.02 -0.06 -0.15 -0.04 1.87 1.64 2feiA11 LYS 5 HB3 0.01 -0.02 0.05 -0.04 1.79 1.80 2feiA11 LYS 5 HG2 0.01 0.16 -0.28 -0.04 1.46 1.31 2feiA11 LYS 5 HG3 0.01 0.10 -0.67 -0.04 1.46 0.85 2feiA11 LYS 5 HD2 0.01 0.08 -0.13 -0.04 1.69 1.61 2feiA11 LYS 5 HD3 0.01 -0.04 -0.10 -0.04 1.68 1.50 2feiA11 LYS 5 HE2 0.02 -0.02 -0.12 -0.04 2.99 2.82 2feiA11 LYS 5 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 2feiA11 VAL 6 H -0.02 0.29 0.15 -0.55 8.24 8.10 2feiA11 VAL 6 HA 0.03 0.05 0.21 -0.75 4.13 3.66 2feiA11 VAL 6 HB 0.01 0.17 -0.09 -0.04 2.12 2.18 2feiA11 VAL 6 HG13 0.21 0.03 -0.19 -0.04 0.97 0.98 2feiA11 VAL 6 HG23 -0.14 -0.05 -0.01 -0.04 0.95 0.71 2feiA11 LEU 7 H 0.10 0.20 0.07 -0.55 8.37 8.19 2feiA11 LEU 7 HA 0.07 0.14 0.69 -0.75 4.35 4.50 2feiA11 LEU 7 HB2 0.15 -0.00 0.01 -0.04 1.64 1.76 2feiA11 LEU 7 HB3 0.10 -0.02 0.09 -0.04 1.64 1.78 2feiA11 LEU 7 HG 0.03 0.00 0.04 -0.04 1.64 1.67 2feiA11 LEU 7 HD13 -0.02 0.02 0.03 -0.04 0.93 0.91 2feiA11 LEU 7 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 2feiA11 PHE 8 H 0.33 0.00 -0.04 -0.55 8.34 8.08 2feiA11 PHE 8 HA 0.08 0.21 0.87 -0.75 4.62 5.03 2feiA11 PHE 8 HB2 0.13 -0.02 0.02 -0.04 3.15 3.25 2feiA11 PHE 8 HB3 0.39 0.14 0.03 -0.04 3.06 3.58 2feiA11 PHE 8 HD2 0.09 0.03 -0.10 -0.04 7.28 7.26 2feiA11 PHE 8 HE2 0.02 0.00 0.00 -0.04 7.38 7.36 2feiA11 PHE 8 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 2feiA11 GLU 9 H 0.08 0.12 0.14 -0.55 8.60 8.40 2feiA11 GLU 9 HA 0.03 0.12 0.79 -0.75 4.29 4.48 2feiA11 GLU 9 HB2 -0.06 -0.01 0.09 -0.04 2.09 2.06 2feiA11 GLU 9 HB3 0.02 0.01 0.04 -0.04 1.99 2.03 2feiA11 GLU 9 HG2 -0.01 -0.03 0.07 -0.04 2.34 2.34 2feiA11 GLU 9 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 2feiA11 TYR 10 H 0.01 0.24 0.07 -0.55 8.29 8.05 2feiA11 TYR 10 HA -0.25 0.13 0.82 -0.75 4.56 4.51 2feiA11 TYR 10 HB2 -1.04 0.04 -0.14 -0.04 3.06 1.88 2feiA11 TYR 10 HB3 -0.31 -0.08 0.11 -0.04 2.98 2.66 2feiA11 TYR 10 HD2 -0.48 -0.01 -0.00 -0.04 7.15 6.61 2feiA11 TYR 10 HE2 0.16 0.00 0.03 -0.04 6.85 7.00 2feiA11 ILE 11 H -0.80 0.21 0.13 -0.55 8.25 7.23 2feiA11 ILE 11 HA -0.15 0.19 0.94 -0.75 4.18 4.40 2feiA11 ILE 11 HB -0.12 -0.03 -0.12 -0.04 1.89 1.59 2feiA11 ILE 11 HG12 -0.07 -0.04 -0.08 -0.04 1.49 1.27 2feiA11 ILE 11 HG13 -0.09 0.24 -0.11 -0.04 1.21 1.21 2feiA11 ILE 11 HG23 -0.18 -0.01 -0.01 -0.04 0.93 0.68 2feiA11 ILE 11 HD13 -0.04 -0.02 0.01 -0.04 0.88 0.79 2feiA11 PRO 12 HA 0.01 0.00 0.45 -0.51 4.44 4.40 2feiA11 PRO 12 HB2 0.04 0.18 -0.15 -0.04 2.28 2.32 2feiA11 PRO 12 HB3 0.13 -0.06 -0.71 -0.04 2.02 1.33 2feiA11 PRO 12 HG2 0.01 0.06 0.01 -0.04 2.03 2.06 2feiA11 PRO 12 HG3 0.05 -0.06 -0.12 -0.04 2.03 1.86 2feiA11 PRO 12 HD2 -0.04 0.10 0.17 -0.04 3.68 3.87 2feiA11 PRO 12 HD3 0.01 0.07 0.04 -0.04 3.65 3.73 2feiA11 GLN 13 H 0.03 -0.05 0.18 -0.55 8.47 8.09 2feiA11 GLN 13 HA -0.01 0.23 0.89 -0.75 4.36 4.72 2feiA11 GLN 13 HB2 0.01 -0.00 0.00 -0.04 2.15 2.12 2feiA11 GLN 13 HB3 -0.01 0.07 -0.10 -0.04 2.02 1.93 2feiA11 GLN 13 HG2 0.05 -0.04 0.14 -0.04 2.40 2.50 2feiA11 GLN 13 HG3 0.03 -0.02 -0.01 -0.04 2.39 2.35 2feiA11 GLN 13 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 2feiA11 GLN 13 HE22 0.04 0.00 -0.02 -0.04 7.69 7.68 2feiA11 ASN 14 H 0.03 -0.07 0.14 -0.55 8.53 8.08 2feiA11 ASN 14 HA -0.01 0.19 0.60 -0.75 4.76 4.79 2feiA11 ASN 14 HB2 -0.01 0.03 0.01 -0.04 2.88 2.87 2feiA11 ASN 14 HB3 -0.04 -0.12 0.07 -0.04 2.79 2.66 2feiA11 ASN 14 HD21 -0.02 0.01 0.00 -0.04 7.03 6.97 2feiA11 ASN 14 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72 2feiA11 GLU 15 H -0.02 0.13 0.14 -0.55 8.60 8.30 2feiA11 GLU 15 HA -0.01 0.15 0.42 -0.75 4.29 4.10 2feiA11 GLU 15 HB2 -0.02 0.01 0.15 -0.04 2.09 2.19 2feiA11 GLU 15 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.96 2feiA11 GLU 15 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.26 2feiA11 GLU 15 HG3 -0.01 0.03 0.10 -0.04 2.34 2.42 2feiA11 ASP 16 H -0.04 0.01 -0.23 -0.55 8.40 7.59 2feiA11 ASP 16 HA -0.05 0.24 0.76 -0.75 4.63 4.83 2feiA11 ASP 16 HB2 -0.09 -0.04 0.12 -0.04 2.71 2.67 2feiA11 ASP 16 HB3 -0.09 0.03 0.10 -0.04 2.70 2.70 2feiA11 GLU 17 H -0.01 0.49 -0.44 -0.55 8.60 8.10 2feiA11 GLU 17 HA 0.03 0.39 0.99 -0.75 4.29 4.95 2feiA11 GLU 17 HB2 0.06 0.17 0.05 -0.04 2.09 2.33 2feiA11 GLU 17 HB3 0.19 0.03 0.08 -0.04 1.99 2.25 2feiA11 GLU 17 HG2 0.02 -0.11 -0.56 -0.04 2.34 1.65 2feiA11 GLU 17 HG3 0.10 -0.31 0.06 -0.04 2.34 2.15 2feiA11 LEU 18 H 0.05 0.32 0.16 -0.55 8.37 8.37 2feiA11 LEU 18 HA 0.10 0.21 0.82 -0.75 4.35 4.72 2feiA11 LEU 18 HB2 -0.06 -0.14 -0.02 -0.04 1.64 1.38 2feiA11 LEU 18 HB3 0.42 0.05 -0.22 -0.04 1.64 1.85 2feiA11 LEU 18 HG 0.10 0.00 0.06 -0.04 1.64 1.76 2feiA11 LEU 18 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.70 2feiA11 LEU 18 HD23 0.19 0.01 -0.08 -0.04 0.89 0.98 2feiA11 GLU 19 H 0.13 0.14 0.11 -0.55 8.60 8.43 2feiA11 GLU 19 HA 0.17 0.13 0.58 -0.75 4.29 4.41 2feiA11 GLU 19 HB2 0.06 0.01 0.15 -0.04 2.09 2.27 2feiA11 GLU 19 HB3 0.06 -0.04 0.20 -0.04 1.99 2.17 2feiA11 GLU 19 HG2 0.02 0.25 0.16 -0.04 2.34 2.73 2feiA11 GLU 19 HG3 0.01 -0.01 0.08 -0.04 2.34 2.38 2feiA11 LEU 20 H 0.25 0.24 0.02 -0.55 8.37 8.34 2feiA11 LEU 20 HA 0.01 0.16 0.84 -0.75 4.35 4.61 2feiA11 LEU 20 HB2 -0.19 0.01 0.01 -0.04 1.64 1.43 2feiA11 LEU 20 HB3 -0.23 0.01 0.10 -0.04 1.64 1.48 2feiA11 LEU 20 HG -0.23 0.07 -0.08 -0.04 1.64 1.35 2feiA11 LEU 20 HD13 0.08 -0.01 -0.33 -0.04 0.93 0.63 2feiA11 LEU 20 HD23 -1.34 -0.02 -0.14 -0.04 0.89 -0.66 2feiA11 LYS 21 H 0.02 0.20 -0.01 -0.55 8.42 8.07 2feiA11 LYS 21 HA 0.00 -0.06 0.61 -0.75 4.32 4.13 2feiA11 LYS 21 HB2 0.01 0.02 0.06 -0.04 1.87 1.91 2feiA11 LYS 21 HB3 -0.00 0.14 -0.06 -0.04 1.79 1.83 2feiA11 LYS 21 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.42 2feiA11 LYS 21 HG3 -0.00 0.02 0.01 -0.04 1.46 1.45 2feiA11 LYS 21 HD2 -0.02 -0.01 0.07 -0.04 1.69 1.68 2feiA11 LYS 21 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.63 2feiA11 LYS 21 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.92 2feiA11 LYS 21 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2feiA11 VAL 22 H -0.01 0.02 0.03 -0.55 8.24 7.73 2feiA11 VAL 22 HA 0.02 0.21 0.20 -0.75 4.13 3.80 2feiA11 VAL 22 HB -0.04 -0.06 0.02 -0.04 2.12 2.00 2feiA11 VAL 22 HG13 -0.02 0.03 -0.09 -0.04 0.97 0.85 2feiA11 VAL 22 HG23 -0.08 0.01 -0.32 -0.04 0.95 0.52 2feiA11 GLY 23 H 0.01 0.46 0.15 -0.55 8.43 8.51 2feiA11 GLY 23 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 2feiA11 GLY 23 HA3 0.00 0.12 0.64 -0.51 4.01 4.26 2feiA11 ASP 24 H 0.00 0.35 -0.31 -0.55 8.40 7.90 2feiA11 ASP 24 HA 0.01 0.05 0.52 -0.75 4.63 4.45 2feiA11 ASP 24 HB2 -0.01 0.27 0.09 -0.04 2.71 3.02 2feiA11 ASP 24 HB3 0.01 -0.01 -0.08 -0.04 2.70 2.58 2feiA11 ILE 25 H 0.02 0.15 0.20 -0.55 8.25 8.06 2feiA11 ILE 25 HA 0.02 0.13 0.76 -0.75 4.18 4.33 2feiA11 ILE 25 HB 0.02 0.01 0.13 -0.04 1.89 2.01 2feiA11 ILE 25 HG12 0.01 0.06 0.05 -0.04 1.49 1.58 2feiA11 ILE 25 HG13 0.02 -0.02 -0.00 -0.04 1.21 1.17 2feiA11 ILE 25 HG23 0.03 0.01 -0.12 -0.04 0.93 0.80 2feiA11 ILE 25 HD13 0.02 -0.00 -0.21 -0.04 0.88 0.64 2feiA11 ILE 26 H 0.03 0.55 0.30 -0.55 8.25 8.58 2feiA11 ILE 26 HA 0.07 0.28 0.86 -0.75 4.18 4.64 2feiA11 ILE 26 HB 0.05 0.03 -0.04 -0.04 1.89 1.89 2feiA11 ILE 26 HG12 0.06 -0.07 -0.26 -0.04 1.49 1.17 2feiA11 ILE 26 HG13 0.04 0.14 -0.71 -0.04 1.21 0.64 2feiA11 ILE 26 HG23 0.22 -0.01 -0.30 -0.04 0.93 0.80 2feiA11 ILE 26 HD13 -0.09 0.03 -0.13 -0.04 0.88 0.65 2feiA11 ASP 27 H 0.07 0.38 0.21 -0.55 8.40 8.52 2feiA11 ASP 27 HA 0.05 0.15 0.97 -0.75 4.63 5.05 2feiA11 ASP 27 HB2 0.04 -0.09 0.21 -0.04 2.71 2.83 2feiA11 ASP 27 HB3 0.03 0.26 0.06 -0.04 2.70 3.01 2feiA11 ILE 28 H 0.06 0.25 0.19 -0.55 8.25 8.20 2feiA11 ILE 28 HA 0.04 0.16 0.71 -0.75 4.18 4.34 2feiA11 ILE 28 HB -0.23 -0.07 -0.10 -0.04 1.89 1.45 2feiA11 ILE 28 HG12 0.09 -0.03 -0.14 -0.04 1.49 1.37 2feiA11 ILE 28 HG13 -0.01 0.13 0.02 -0.04 1.21 1.31 2feiA11 ILE 28 HG23 0.31 -0.01 -0.13 -0.04 0.93 1.06 2feiA11 ILE 28 HD13 0.05 -0.02 -0.14 -0.04 0.88 0.73 2feiA11 ASN 29 H -0.08 0.10 0.14 -0.55 8.53 8.15 2feiA11 ASN 29 HA -0.06 0.28 0.89 -0.75 4.76 5.11 2feiA11 ASN 29 HB2 -0.03 -0.00 -0.00 -0.04 2.88 2.80 2feiA11 ASN 29 HB3 -0.06 -0.02 -0.04 -0.04 2.79 2.63 2feiA11 ASN 29 HD21 -0.04 -0.03 -0.07 -0.04 7.03 6.85 2feiA11 ASN 29 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.63 2feiA11 GLU 30 H -0.18 0.11 0.17 -0.55 8.60 8.15 2feiA11 GLU 30 HA -0.26 0.09 0.46 -0.75 4.29 3.82 2feiA11 GLU 30 HB2 -0.10 0.12 -0.35 -0.04 2.09 1.72 2feiA11 GLU 30 HB3 -0.11 -0.02 -0.13 -0.04 1.99 1.70 2feiA11 GLU 30 HG2 -0.13 -0.16 0.15 -0.04 2.34 2.16 2feiA11 GLU 30 HG3 -0.09 0.04 0.08 -0.04 2.34 2.34 2feiA11 GLU 31 H -0.31 0.16 0.12 -0.55 8.60 8.03 2feiA11 GLU 31 HA -0.60 -0.03 0.66 -0.75 4.29 3.57 2feiA11 GLU 31 HB2 0.09 0.05 -0.01 -0.04 2.09 2.17 2feiA11 GLU 31 HB3 -0.41 0.00 0.07 -0.04 1.99 1.61 2feiA11 GLU 31 HG2 -0.10 -0.04 0.14 -0.04 2.34 2.29 2feiA11 GLU 31 HG3 0.02 0.05 -0.15 -0.04 2.34 2.22 2feiA11 VAL 32 H 0.08 0.17 0.32 -0.55 8.24 8.27 2feiA11 VAL 32 HA 0.02 0.15 0.66 -0.75 4.13 4.21 2feiA11 VAL 32 HB 0.18 -0.06 0.11 -0.04 2.12 2.31 2feiA11 VAL 32 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.85 2feiA11 VAL 32 HG23 0.04 0.01 -0.09 -0.04 0.95 0.86 2feiA11 GLU 33 H 0.28 0.36 0.28 -0.55 8.60 8.98 2feiA11 GLU 33 HA 0.15 0.25 0.82 -0.75 4.29 4.75 2feiA11 GLU 33 HB2 0.30 -0.05 -0.01 -0.04 2.09 2.28 2feiA11 GLU 33 HB3 0.26 -0.00 0.04 -0.04 1.99 2.24 2feiA11 GLU 33 HG2 0.07 0.05 -0.38 -0.04 2.34 2.05 2feiA11 GLU 33 HG3 0.05 -0.01 -0.06 -0.04 2.34 2.28 2feiA11 GLU 34 H 0.16 0.20 0.11 -0.55 8.60 8.52 2feiA11 GLU 34 HA 0.14 0.08 0.47 -0.75 4.29 4.22 2feiA11 GLU 34 HB2 0.10 -0.00 0.22 -0.04 2.09 2.37 2feiA11 GLU 34 HB3 0.07 0.04 0.13 -0.04 1.99 2.18 2feiA11 GLU 34 HG2 0.06 0.03 0.04 -0.04 2.34 2.42 2feiA11 GLU 34 HG3 0.09 0.02 0.02 -0.04 2.34 2.43 2feiA11 GLY 35 H 0.12 0.35 0.32 -0.55 8.43 8.67 2feiA11 GLY 35 HA2 -0.20 0.02 0.35 -0.51 4.01 3.67 2feiA11 GLY 35 HA3 -0.25 0.25 0.88 -0.51 4.01 4.38 2feiA11 TRP 36 H 0.33 0.35 -0.14 -0.55 7.97 7.97 2feiA11 TRP 36 HA 0.16 0.01 1.13 -0.75 4.62 5.17 2feiA11 TRP 36 HB2 0.11 -0.09 0.06 -0.04 3.23 3.28 2feiA11 TRP 36 HB3 0.12 0.10 -0.02 -0.04 3.23 3.39 2feiA11 TRP 36 HD1 0.07 -0.03 -0.26 -0.04 7.22 6.96 2feiA11 TRP 36 HE1 0.05 0.05 -0.09 -0.04 10.20 10.17 2feiA11 TRP 36 HE3 0.11 -0.03 -0.42 -0.04 7.59 7.21 2feiA11 TRP 36 HZ2 0.07 0.02 -0.03 -0.04 7.44 7.46 2feiA11 TRP 36 HZ3 0.18 0.02 -0.01 -0.04 7.13 7.27 2feiA11 TRP 36 HH2 0.13 0.02 -0.01 -0.04 7.19 7.29 2feiA11 TRP 37 H 0.52 0.53 0.34 -0.55 7.97 8.81 2feiA11 TRP 37 HA 0.14 0.03 1.08 -0.75 4.62 5.12 2feiA11 TRP 37 HB2 0.14 -0.02 0.02 -0.04 3.23 3.32 2feiA11 TRP 37 HB3 0.16 0.13 -0.04 -0.04 3.23 3.44 2feiA11 TRP 37 HD1 0.09 0.17 -0.31 -0.04 7.22 7.14 2feiA11 TRP 37 HE1 0.04 0.00 -0.05 -0.04 10.20 10.15 2feiA11 TRP 37 HE3 0.05 0.02 -0.12 -0.04 7.59 7.50 2feiA11 TRP 37 HZ2 0.02 -0.00 -0.06 -0.04 7.44 7.35 2feiA11 TRP 37 HZ3 0.02 0.01 -0.13 -0.04 7.13 6.98 2feiA11 TRP 37 HH2 0.02 0.02 -0.08 -0.04 7.19 7.10 2feiA11 SER 38 H 0.07 0.21 0.25 -0.55 8.46 8.45 2feiA11 SER 38 HA 0.05 0.21 1.01 -0.75 4.49 5.01 2feiA11 SER 38 HB2 -0.03 0.12 0.19 -0.04 3.95 4.19 2feiA11 SER 38 HB3 -0.01 0.04 0.09 -0.04 3.93 4.01 2feiA11 GLY 39 H 0.04 0.31 0.21 -0.55 8.43 8.45 2feiA11 GLY 39 HA2 0.12 0.34 0.56 -0.51 4.01 4.52 2feiA11 GLY 39 HA3 0.31 -0.02 0.11 -0.51 4.01 3.91 2feiA11 THR 40 H 0.11 0.34 0.18 -0.55 8.28 8.36 2feiA11 THR 40 HA 0.07 0.23 1.00 -0.75 4.39 4.94 2feiA11 THR 40 HB 0.04 0.07 0.07 -0.04 4.32 4.45 2feiA11 THR 40 HG23 0.03 0.01 -0.25 -0.04 1.22 0.96 2feiA11 LEU 41 H 0.09 0.20 0.15 -0.55 8.37 8.27 2feiA11 LEU 41 HA 0.07 0.25 0.62 -0.75 4.35 4.54 2feiA11 LEU 41 HB2 0.10 0.01 0.09 -0.04 1.64 1.80 2feiA11 LEU 41 HB3 0.06 -0.19 0.23 -0.04 1.64 1.69 2feiA11 LEU 41 HG 0.05 0.13 0.05 -0.04 1.64 1.82 2feiA11 LEU 41 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 2feiA11 LEU 41 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.75 2feiA11 ASN 42 H 0.04 -0.14 0.13 -0.55 8.53 8.01 2feiA11 ASN 42 HA 0.03 0.31 0.89 -0.75 4.76 5.23 2feiA11 ASN 42 HB2 0.03 -0.09 0.06 -0.04 2.88 2.84 2feiA11 ASN 42 HB3 0.02 0.03 0.00 -0.04 2.79 2.81 2feiA11 ASN 42 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.97 2feiA11 ASN 42 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 2feiA11 ASN 43 H 0.02 0.00 0.18 -0.55 8.53 8.19 2feiA11 ASN 43 HA 0.01 0.24 0.64 -0.75 4.76 4.90 2feiA11 ASN 43 HB2 0.01 -0.05 -0.04 -0.04 2.88 2.76 2feiA11 ASN 43 HB3 0.01 0.01 0.19 -0.04 2.79 2.95 2feiA11 ASN 43 HD21 0.01 -0.04 0.09 -0.04 7.03 7.05 2feiA11 ASN 43 HD22 0.01 0.01 0.04 -0.04 7.74 7.75 2feiA11 LYS 44 H 0.03 -0.07 0.16 -0.55 8.42 7.98 2feiA11 LYS 44 HA 0.01 0.26 0.97 -0.75 4.32 4.80 2feiA11 LYS 44 HB2 0.02 -0.11 0.03 -0.04 1.87 1.77 2feiA11 LYS 44 HB3 0.02 -0.01 -0.05 -0.04 1.79 1.72 2feiA11 LYS 44 HG2 0.00 0.10 0.10 -0.04 1.46 1.62 2feiA11 LYS 44 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 2feiA11 LYS 44 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 2feiA11 LYS 44 HD3 -0.00 -0.01 -0.19 -0.04 1.68 1.44 2feiA11 LYS 44 HE2 -0.01 0.07 0.00 -0.04 2.99 3.01 2feiA11 LYS 44 HE3 -0.01 -0.01 0.07 -0.04 2.99 3.00 2feiA11 LEU 45 H -0.01 0.22 0.12 -0.55 8.37 8.16 2feiA11 LEU 45 HA -0.01 0.27 1.06 -0.75 4.35 4.91 2feiA11 LEU 45 HB2 -0.01 -0.00 -0.03 -0.04 1.64 1.56 2feiA11 LEU 45 HB3 -0.02 -0.02 0.18 -0.04 1.64 1.73 2feiA11 LEU 45 HG -0.04 0.10 0.03 -0.04 1.64 1.69 2feiA11 LEU 45 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2feiA11 LEU 45 HD23 -0.05 0.00 -0.13 -0.04 0.89 0.67 2feiA11 GLY 46 H -0.10 0.26 0.14 -0.55 8.43 8.19 2feiA11 GLY 46 HA2 -0.11 0.24 0.81 -0.51 4.01 4.43 2feiA11 GLY 46 HA3 -0.16 -0.06 0.20 -0.51 4.01 3.47 2feiA11 LEU 47 H -0.28 0.09 -0.01 -0.55 8.37 7.63 2feiA11 LEU 47 HA -0.48 0.19 0.85 -0.75 4.35 4.16 2feiA11 LEU 47 HB2 -0.14 -0.04 -0.20 -0.04 1.64 1.22 2feiA11 LEU 47 HB3 -0.11 0.16 0.09 -0.04 1.64 1.74 2feiA11 LEU 47 HG -0.09 -0.04 -0.03 -0.04 1.64 1.44 2feiA11 LEU 47 HD13 0.20 0.02 -0.06 -0.04 0.93 1.05 2feiA11 LEU 47 HD23 -0.00 0.11 -0.01 -0.04 0.89 0.94 2feiA11 PHE 48 H 0.12 0.47 0.29 -0.55 8.34 8.66 2feiA11 PHE 48 HA 0.31 0.09 0.55 -0.75 4.62 4.82 2feiA11 PHE 48 HB2 -0.45 0.06 -0.00 -0.04 3.15 2.71 2feiA11 PHE 48 HB3 -0.22 0.10 0.14 -0.04 3.06 3.04 2feiA11 PHE 48 HD2 0.08 0.12 -0.14 -0.04 7.28 7.30 2feiA11 PHE 48 HE2 0.09 -0.01 -0.38 -0.04 7.38 7.04 2feiA11 PHE 48 HZ 0.06 -0.03 -0.29 -0.04 7.32 7.02 2feiA11 PRO 49 HA -0.54 0.13 0.62 -0.51 4.44 4.14 2feiA11 PRO 49 HB2 0.04 -0.06 0.16 -0.04 2.28 2.37 2feiA11 PRO 49 HB3 -0.54 0.09 0.17 -0.04 2.02 1.70 2feiA11 PRO 49 HG2 0.23 0.07 0.13 -0.04 2.03 2.42 2feiA11 PRO 49 HG3 -0.35 0.06 0.12 -0.04 2.03 1.81 2feiA11 PRO 49 HD2 -0.66 0.12 0.23 -0.04 3.68 3.32 2feiA11 PRO 49 HD3 0.45 0.14 0.25 -0.04 3.65 4.45 2feiA11 SER 50 H -0.16 0.65 0.52 -0.55 8.46 8.92 2feiA11 SER 50 HA -0.11 0.06 0.34 -0.75 4.49 4.03 2feiA11 SER 50 HB2 -0.20 -0.09 -0.26 -0.04 3.95 3.36 2feiA11 SER 50 HB3 -0.43 -0.00 -0.19 -0.04 3.93 3.26 2feiA11 ASN 51 H -0.30 0.08 -0.35 -0.55 8.53 7.42 2feiA11 ASN 51 HA -0.31 0.08 0.34 -0.75 4.76 4.13 2feiA11 ASN 51 HB2 -0.31 -0.05 0.10 -0.04 2.88 2.58 2feiA11 ASN 51 HB3 -0.37 0.01 -0.07 -0.04 2.79 2.32 2feiA11 ASN 51 HD21 -0.27 -0.02 0.00 -0.04 7.03 6.70 2feiA11 ASN 51 HD22 -0.22 -0.00 0.01 -0.04 7.74 7.49 2feiA11 PHE 52 H -0.06 0.24 -0.50 -0.55 8.34 7.47 2feiA11 PHE 52 HA -0.14 0.04 0.47 -0.75 4.62 4.24 2feiA11 PHE 52 HB2 -0.28 0.22 0.14 -0.04 3.15 3.19 2feiA11 PHE 52 HB3 -0.19 -0.05 0.04 -0.04 3.06 2.82 2feiA11 PHE 52 HD2 -0.09 -0.05 -0.05 -0.04 7.28 7.05 2feiA11 PHE 52 HE2 0.21 -0.02 -0.04 -0.04 7.38 7.49 2feiA11 PHE 52 HZ 0.19 -0.00 0.04 -0.04 7.32 7.50 2feiA11 VAL 53 H -0.05 0.07 -0.04 -0.55 8.24 7.68 2feiA11 VAL 53 HA -0.05 -0.11 0.12 -0.75 4.13 3.34 2feiA11 VAL 53 HB 0.01 0.00 -0.28 -0.04 2.12 1.80 2feiA11 VAL 53 HG13 -0.21 -0.00 -0.12 -0.04 0.97 0.59 2feiA11 VAL 53 HG23 -0.09 -0.01 -0.21 -0.04 0.95 0.60 2feiA11 LYS 54 H -0.01 -0.02 -0.64 -0.55 8.42 7.19 2feiA11 LYS 54 HA -0.06 0.23 1.02 -0.75 4.32 4.76 2feiA11 LYS 54 HB2 -0.00 -0.12 0.05 -0.04 1.87 1.75 2feiA11 LYS 54 HB3 0.00 0.01 0.12 -0.04 1.79 1.89 2feiA11 LYS 54 HG2 -0.04 0.01 0.12 -0.04 1.46 1.50 2feiA11 LYS 54 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.36 2feiA11 LYS 54 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.53 2feiA11 LYS 54 HD3 -0.00 0.17 -0.22 -0.04 1.68 1.58 2feiA11 LYS 54 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.90 2feiA11 LYS 54 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.85 2feiA11 GLU 55 H -0.03 0.19 0.12 -0.55 8.60 8.33 2feiA11 GLU 55 HA 0.07 0.05 0.64 -0.75 4.29 4.29 2feiA11 GLU 55 HB2 0.08 0.07 0.06 -0.04 2.09 2.25 2feiA11 GLU 55 HB3 0.09 -0.04 0.06 -0.04 1.99 2.06 2feiA11 GLU 55 HG2 -0.03 -0.00 0.11 -0.04 2.34 2.37 2feiA11 GLU 55 HG3 0.00 0.02 0.14 -0.04 2.34 2.47 2feiA11 LEU 56 H 0.05 0.29 0.33 -0.55 8.37 8.49 2feiA11 LEU 56 HA 0.02 0.09 0.39 -0.75 4.35 4.10 2feiA11 LEU 56 HB2 0.04 0.10 0.19 -0.04 1.64 1.92 2feiA11 LEU 56 HB3 0.03 -0.06 0.08 -0.04 1.64 1.65 2feiA11 LEU 56 HG 0.02 0.02 0.02 -0.04 1.64 1.66 2feiA11 LEU 56 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 2feiA11 LEU 56 HD23 0.02 0.01 0.04 -0.04 0.89 0.92 2feiA11 GLU 57 H 0.02 0.17 0.11 -0.55 8.60 8.36 2feiA11 GLU 57 HA 0.03 0.16 0.80 -0.75 4.29 4.53 2feiA11 GLU 57 HB2 0.02 -0.05 -0.05 -0.04 2.09 1.97 2feiA11 GLU 57 HB3 0.02 0.12 -0.09 -0.04 1.99 1.99 2feiA11 GLU 57 HG2 0.01 0.05 -0.01 -0.04 2.34 2.34 2feiA11 GLU 57 HG3 0.01 -0.03 0.20 -0.04 2.34 2.49 2feiA11 LEU 58 H 0.04 0.27 -0.08 -0.55 8.37 8.06 2feiA11 LEU 58 HA 0.03 0.07 0.71 -0.75 4.35 4.41 2feiA11 LEU 58 HB2 0.02 0.02 0.04 -0.04 1.64 1.68 2feiA11 LEU 58 HB3 0.02 0.06 -0.08 -0.04 1.64 1.60 2feiA11 LEU 58 HG 0.03 0.07 0.15 -0.04 1.64 1.85 2feiA11 LEU 58 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 2feiA11 LEU 58 HD23 0.03 -0.03 -0.21 -0.04 0.89 0.65 2feiA11 GLU 59 H 0.03 0.11 0.01 -0.55 8.60 8.20 2feiA11 GLU 59 HA 0.05 -0.04 0.39 -0.75 4.29 3.93 2feiA11 GLU 59 HB2 0.02 0.12 -0.32 -0.04 2.09 1.87 2feiA11 GLU 59 HB3 0.02 0.05 0.06 -0.04 1.99 2.08 2feiA11 GLU 59 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 2feiA11 GLU 59 HG3 0.02 -0.04 0.04 -0.04 2.34 2.32 2feiA11 HIS 60 H 0.13 0.07 0.02 -0.55 8.41 8.08 2feiA11 HIS 60 HA 0.01 0.15 0.22 -0.75 4.63 4.25 2feiA11 HIS 60 HB2 0.00 -0.01 0.04 -0.04 3.26 3.26 2feiA11 HIS 60 HB3 0.00 0.00 0.08 -0.04 3.20 3.24 2feiA11 HIS 60 HD2 0.01 0.03 0.01 -0.04 6.97 6.97 2feiA11 HIS 60 HE1 0.00 -0.00 0.01 -0.04 7.75 7.71