============================================================================= 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 2.671 -12.468 6.150 -99.200 -91.000 TYR 10 0.840 -0.529 -9.006 -3.044 -99.200 -91.000 TRP 36 1.040 -9.670 -4.843 -6.002 -99.200 -91.000 TRP6 36 1.020 -8.007 -6.475 -5.634 -99.200 -91.000 TRP 37 1.040 -8.323 1.585 -0.212 -99.200 -91.000 TRP6 37 1.020 -7.714 3.098 1.494 -99.200 -91.000 PHE 48 1.000 -0.818 -1.540 -2.846 -99.200 -91.000 PHE 52 1.000 -1.686 -8.939 1.804 -99.200 -91.000 HIS 60 0.900 5.683 0.480 20.146 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2feiA13 MET 1 HA 0.03 -0.08 0.11 -0.75 4.52 3.83 2feiA13 MET 1 HB2 0.02 0.02 0.01 -0.04 2.15 2.16 2feiA13 MET 1 HB3 0.03 -0.11 0.06 -0.04 2.03 1.97 2feiA13 MET 1 HG2 0.02 -0.02 0.03 -0.04 2.63 2.62 2feiA13 MET 1 HG3 0.02 -0.02 0.05 -0.04 2.56 2.57 2feiA13 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2feiA13 ARG 2 H 0.04 0.01 0.04 -0.55 8.46 8.00 2feiA13 ARG 2 HA 0.06 -0.09 0.42 -0.75 4.34 3.97 2feiA13 ARG 2 HB2 0.05 0.11 -0.42 -0.04 1.90 1.61 2feiA13 ARG 2 HB3 0.10 0.01 0.14 -0.04 1.80 2.01 2feiA13 ARG 2 HG2 0.07 -0.06 0.05 -0.04 1.67 1.69 2feiA13 ARG 2 HG3 0.06 0.00 -0.04 -0.04 1.67 1.64 2feiA13 ARG 2 HD2 0.13 0.03 -0.05 -0.04 3.22 3.29 2feiA13 ARG 2 HD3 0.16 -0.01 -0.07 -0.04 3.22 3.26 2feiA13 GLN 3 H 0.06 0.13 0.15 -0.55 8.47 8.27 2feiA13 GLN 3 HA 0.08 0.21 0.84 -0.75 4.36 4.74 2feiA13 GLN 3 HB2 0.04 -0.07 -0.06 -0.04 2.15 2.02 2feiA13 GLN 3 HB3 0.05 0.00 -0.10 -0.04 2.02 1.93 2feiA13 GLN 3 HG2 0.05 0.01 -0.16 -0.04 2.40 2.26 2feiA13 GLN 3 HG3 0.05 0.32 -0.78 -0.04 2.39 1.94 2feiA13 GLN 3 HE21 0.03 -0.01 -0.11 -0.04 6.97 6.84 2feiA13 GLN 3 HE22 0.03 -0.01 -0.08 -0.04 7.69 7.59 2feiA13 CYS 4 H 0.07 0.45 0.21 -0.55 8.50 8.68 2feiA13 CYS 4 HA 0.02 0.02 0.82 -0.75 4.58 4.68 2feiA13 CYS 4 HB2 0.03 -0.03 -0.10 -0.04 2.97 2.83 2feiA13 CYS 4 HB3 -0.03 0.15 -0.31 -0.04 2.97 2.73 2feiA13 LYS 5 H -0.01 0.46 0.25 -0.55 8.42 8.57 2feiA13 LYS 5 HA -0.00 0.22 1.23 -0.75 4.32 5.01 2feiA13 LYS 5 HB2 0.01 0.08 -0.55 -0.04 1.87 1.36 2feiA13 LYS 5 HB3 0.01 -0.09 -0.28 -0.04 1.79 1.38 2feiA13 LYS 5 HG2 -0.00 -0.01 -0.11 -0.04 1.46 1.30 2feiA13 LYS 5 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 2feiA13 LYS 5 HD2 -0.01 -0.01 -0.31 -0.04 1.69 1.32 2feiA13 LYS 5 HD3 -0.00 -0.06 -0.21 -0.04 1.68 1.37 2feiA13 LYS 5 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.84 2feiA13 LYS 5 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.85 2feiA13 VAL 6 H -0.03 0.34 0.23 -0.55 8.24 8.23 2feiA13 VAL 6 HA -0.01 -0.04 0.35 -0.75 4.13 3.68 2feiA13 VAL 6 HB 0.03 0.17 -0.17 -0.04 2.12 2.11 2feiA13 VAL 6 HG13 0.20 0.05 -0.23 -0.04 0.97 0.95 2feiA13 VAL 6 HG23 -0.14 -0.04 0.02 -0.04 0.95 0.75 2feiA13 LEU 7 H 0.05 0.19 0.07 -0.55 8.37 8.13 2feiA13 LEU 7 HA 0.03 0.11 0.71 -0.75 4.35 4.45 2feiA13 LEU 7 HB2 0.06 -0.01 0.06 -0.04 1.64 1.70 2feiA13 LEU 7 HB3 0.01 0.05 0.06 -0.04 1.64 1.72 2feiA13 LEU 7 HG 0.00 0.04 0.07 -0.04 1.64 1.71 2feiA13 LEU 7 HD13 0.11 -0.02 -0.19 -0.04 0.93 0.79 2feiA13 LEU 7 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 2feiA13 PHE 8 H 0.23 -0.00 -0.09 -0.55 8.34 7.93 2feiA13 PHE 8 HA 0.05 0.21 0.88 -0.75 4.62 5.01 2feiA13 PHE 8 HB2 -0.00 -0.02 -0.01 -0.04 3.15 3.07 2feiA13 PHE 8 HB3 0.28 0.13 -0.03 -0.04 3.06 3.40 2feiA13 PHE 8 HD2 0.10 0.12 0.02 -0.04 7.28 7.48 2feiA13 PHE 8 HE2 0.03 0.00 0.02 -0.04 7.38 7.40 2feiA13 PHE 8 HZ 0.02 -0.00 0.02 -0.04 7.32 7.31 2feiA13 GLU 9 H -0.08 0.11 0.15 -0.55 8.60 8.23 2feiA13 GLU 9 HA 0.09 0.36 0.98 -0.75 4.29 4.97 2feiA13 GLU 9 HB2 -0.14 -0.03 0.10 -0.04 2.09 1.98 2feiA13 GLU 9 HB3 0.04 0.01 -0.04 -0.04 1.99 1.95 2feiA13 GLU 9 HG2 0.02 0.05 0.11 -0.04 2.34 2.48 2feiA13 GLU 9 HG3 -0.04 -0.06 0.05 -0.04 2.34 2.25 2feiA13 TYR 10 H 0.10 0.30 0.18 -0.55 8.29 8.31 2feiA13 TYR 10 HA -0.06 0.12 0.74 -0.75 4.56 4.61 2feiA13 TYR 10 HB2 -0.62 0.07 -0.20 -0.04 3.06 2.27 2feiA13 TYR 10 HB3 -0.20 -0.18 0.08 -0.04 2.98 2.64 2feiA13 TYR 10 HD2 -0.37 0.06 -0.04 -0.04 7.15 6.76 2feiA13 TYR 10 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 2feiA13 ILE 11 H -0.76 0.21 0.09 -0.55 8.25 7.23 2feiA13 ILE 11 HA -0.13 0.19 0.94 -0.75 4.18 4.43 2feiA13 ILE 11 HB -0.22 0.03 0.13 -0.04 1.89 1.78 2feiA13 ILE 11 HG12 -0.12 -0.05 -0.11 -0.04 1.49 1.17 2feiA13 ILE 11 HG13 -0.07 0.03 -0.05 -0.04 1.21 1.08 2feiA13 ILE 11 HG23 -0.08 -0.01 -0.07 -0.04 0.93 0.73 2feiA13 ILE 11 HD13 -0.04 0.02 -0.27 -0.04 0.88 0.55 2feiA13 PRO 12 HA 0.06 0.10 0.43 -0.51 4.44 4.52 2feiA13 PRO 12 HB2 0.05 0.17 -0.17 -0.04 2.28 2.29 2feiA13 PRO 12 HB3 0.18 0.16 -0.43 -0.04 2.02 1.89 2feiA13 PRO 12 HG2 0.02 -0.10 0.00 -0.04 2.03 1.91 2feiA13 PRO 12 HG3 0.09 -0.05 -0.68 -0.04 2.03 1.34 2feiA13 PRO 12 HD2 -0.02 0.06 0.19 -0.04 3.68 3.87 2feiA13 PRO 12 HD3 0.06 0.21 0.02 -0.04 3.65 3.89 2feiA13 GLN 13 H -0.02 0.13 -0.03 -0.55 8.47 8.00 2feiA13 GLN 13 HA -0.02 -0.00 0.26 -0.75 4.36 3.85 2feiA13 GLN 13 HB2 -0.04 0.22 -0.30 -0.04 2.15 1.99 2feiA13 GLN 13 HB3 -0.02 -0.02 0.19 -0.04 2.02 2.13 2feiA13 GLN 13 HG2 -0.05 -0.09 -0.16 -0.04 2.40 2.06 2feiA13 GLN 13 HG3 -0.05 0.04 -0.13 -0.04 2.39 2.21 2feiA13 GLN 13 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 2feiA13 GLN 13 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.62 2feiA13 ASN 14 H -0.00 0.17 -0.41 -0.55 8.53 7.75 2feiA13 ASN 14 HA -0.02 0.09 0.55 -0.75 4.76 4.63 2feiA13 ASN 14 HB2 -0.02 0.26 -0.32 -0.04 2.88 2.76 2feiA13 ASN 14 HB3 -0.03 -0.24 -0.04 -0.04 2.79 2.44 2feiA13 ASN 14 HD21 -0.04 -0.18 0.06 -0.04 7.03 6.83 2feiA13 ASN 14 HD22 -0.04 0.06 0.07 -0.04 7.74 7.79 2feiA13 GLU 15 H -0.02 0.17 0.16 -0.55 8.60 8.36 2feiA13 GLU 15 HA -0.02 0.12 0.45 -0.75 4.29 4.09 2feiA13 GLU 15 HB2 -0.02 -0.04 0.18 -0.04 2.09 2.17 2feiA13 GLU 15 HB3 -0.03 0.06 -0.01 -0.04 1.99 1.97 2feiA13 GLU 15 HG2 -0.01 0.01 0.06 -0.04 2.34 2.36 2feiA13 GLU 15 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.33 2feiA13 ASP 16 H -0.04 -0.01 -0.13 -0.55 8.40 7.67 2feiA13 ASP 16 HA -0.07 0.16 0.53 -0.75 4.63 4.49 2feiA13 ASP 16 HB2 -0.07 -0.04 0.10 -0.04 2.71 2.66 2feiA13 ASP 16 HB3 -0.09 0.04 -0.04 -0.04 2.70 2.57 2feiA13 GLU 17 H -0.03 -0.01 -0.41 -0.55 8.60 7.61 2feiA13 GLU 17 HA -0.03 0.39 0.92 -0.75 4.29 4.82 2feiA13 GLU 17 HB2 0.05 -0.07 0.06 -0.04 2.09 2.08 2feiA13 GLU 17 HB3 0.19 0.04 0.08 -0.04 1.99 2.26 2feiA13 GLU 17 HG2 0.05 0.09 0.03 -0.04 2.34 2.47 2feiA13 GLU 17 HG3 -0.04 -0.17 -0.12 -0.04 2.34 1.97 2feiA13 LEU 18 H 0.02 0.24 -0.00 -0.55 8.37 8.08 2feiA13 LEU 18 HA 0.06 0.20 0.69 -0.75 4.35 4.54 2feiA13 LEU 18 HB2 -0.16 -0.00 -0.13 -0.04 1.64 1.31 2feiA13 LEU 18 HB3 0.33 -0.00 -0.22 -0.04 1.64 1.71 2feiA13 LEU 18 HG 0.07 -0.01 0.02 -0.04 1.64 1.68 2feiA13 LEU 18 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.80 2feiA13 LEU 18 HD23 0.23 0.00 -0.18 -0.04 0.89 0.90 2feiA13 GLU 19 H 0.12 0.14 0.08 -0.55 8.60 8.40 2feiA13 GLU 19 HA 0.15 0.19 0.73 -0.75 4.29 4.60 2feiA13 GLU 19 HB2 0.06 -0.02 0.14 -0.04 2.09 2.23 2feiA13 GLU 19 HB3 0.06 -0.02 0.13 -0.04 1.99 2.12 2feiA13 GLU 19 HG2 0.04 0.24 0.11 -0.04 2.34 2.69 2feiA13 GLU 19 HG3 0.03 -0.06 0.05 -0.04 2.34 2.32 2feiA13 LEU 20 H 0.19 0.26 0.07 -0.55 8.37 8.34 2feiA13 LEU 20 HA 0.04 0.13 0.71 -0.75 4.35 4.46 2feiA13 LEU 20 HB2 -0.09 -0.03 0.10 -0.04 1.64 1.58 2feiA13 LEU 20 HB3 -0.14 0.01 -0.02 -0.04 1.64 1.46 2feiA13 LEU 20 HG -0.07 -0.02 -0.32 -0.04 1.64 1.19 2feiA13 LEU 20 HD13 -0.10 0.05 -0.06 -0.04 0.93 0.78 2feiA13 LEU 20 HD23 -1.18 -0.01 -0.10 -0.04 0.89 -0.44 2feiA13 LYS 21 H 0.04 0.24 0.12 -0.55 8.42 8.26 2feiA13 LYS 21 HA 0.03 0.05 0.80 -0.75 4.32 4.45 2feiA13 LYS 21 HB2 0.02 0.01 0.03 -0.04 1.87 1.89 2feiA13 LYS 21 HB3 0.00 0.07 -0.01 -0.04 1.79 1.82 2feiA13 LYS 21 HG2 0.01 -0.00 -0.03 -0.04 1.46 1.40 2feiA13 LYS 21 HG3 0.03 -0.06 -0.26 -0.04 1.46 1.13 2feiA13 LYS 21 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 2feiA13 LYS 21 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 2feiA13 LYS 21 HE2 0.05 0.06 -0.09 -0.04 2.99 2.97 2feiA13 LYS 21 HE3 0.03 0.00 0.00 -0.04 2.99 2.99 2feiA13 VAL 22 H -0.02 0.03 -0.05 -0.55 8.24 7.64 2feiA13 VAL 22 HA 0.01 0.20 0.12 -0.75 4.13 3.70 2feiA13 VAL 22 HB -0.05 -0.07 0.03 -0.04 2.12 1.99 2feiA13 VAL 22 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.87 2feiA13 VAL 22 HG23 -0.13 -0.04 -0.19 -0.04 0.95 0.55 2feiA13 GLY 23 H 0.00 0.52 0.20 -0.55 8.43 8.61 2feiA13 GLY 23 HA2 -0.00 -0.00 0.29 -0.51 4.01 3.79 2feiA13 GLY 23 HA3 -0.00 0.10 0.59 -0.51 4.01 4.19 2feiA13 ASP 24 H 0.01 0.49 -0.29 -0.55 8.40 8.06 2feiA13 ASP 24 HA 0.02 0.07 0.65 -0.75 4.63 4.62 2feiA13 ASP 24 HB2 0.02 -0.00 -0.00 -0.04 2.71 2.69 2feiA13 ASP 24 HB3 0.03 -0.07 0.15 -0.04 2.70 2.77 2feiA13 ILE 25 H 0.03 0.20 0.18 -0.55 8.25 8.11 2feiA13 ILE 25 HA 0.03 0.20 0.96 -0.75 4.18 4.61 2feiA13 ILE 25 HB 0.02 0.02 -0.12 -0.04 1.89 1.77 2feiA13 ILE 25 HG12 0.04 0.00 -0.28 -0.04 1.49 1.21 2feiA13 ILE 25 HG13 0.04 0.19 -0.29 -0.04 1.21 1.11 2feiA13 ILE 25 HG23 0.03 -0.00 0.05 -0.04 0.93 0.97 2feiA13 ILE 25 HD13 0.02 -0.01 -0.30 -0.04 0.88 0.55 2feiA13 ILE 26 H 0.06 0.53 0.32 -0.55 8.25 8.61 2feiA13 ILE 26 HA 0.10 0.17 0.90 -0.75 4.18 4.60 2feiA13 ILE 26 HB 0.22 0.02 0.01 -0.04 1.89 2.10 2feiA13 ILE 26 HG12 0.29 -0.03 -0.14 -0.04 1.49 1.57 2feiA13 ILE 26 HG13 0.12 0.00 -0.44 -0.04 1.21 0.85 2feiA13 ILE 26 HG23 0.27 -0.02 -0.13 -0.04 0.93 1.01 2feiA13 ILE 26 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.77 2feiA13 ASP 27 H 0.09 0.27 0.08 -0.55 8.40 8.30 2feiA13 ASP 27 HA 0.09 0.13 0.73 -0.75 4.63 4.83 2feiA13 ASP 27 HB2 0.06 0.12 0.26 -0.04 2.71 3.11 2feiA13 ASP 27 HB3 0.05 0.13 0.04 -0.04 2.70 2.88 2feiA13 ILE 28 H 0.13 0.34 0.29 -0.55 8.25 8.46 2feiA13 ILE 28 HA 0.16 0.10 0.86 -0.75 4.18 4.55 2feiA13 ILE 28 HB 0.13 -0.03 -0.06 -0.04 1.89 1.89 2feiA13 ILE 28 HG12 0.13 0.28 0.26 -0.04 1.49 2.11 2feiA13 ILE 28 HG13 0.26 -0.09 -0.04 -0.04 1.21 1.30 2feiA13 ILE 28 HG23 0.52 -0.02 -0.10 -0.04 0.93 1.29 2feiA13 ILE 28 HD13 0.20 -0.00 -0.20 -0.04 0.88 0.83 2feiA13 ASN 29 H 0.03 0.24 0.24 -0.55 8.53 8.49 2feiA13 ASN 29 HA -0.01 0.22 0.72 -0.75 4.76 4.93 2feiA13 ASN 29 HB2 0.00 0.03 -0.02 -0.04 2.88 2.85 2feiA13 ASN 29 HB3 -0.02 -0.07 0.01 -0.04 2.79 2.67 2feiA13 ASN 29 HD21 -0.03 -0.03 -0.22 -0.04 7.03 6.70 2feiA13 ASN 29 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.59 2feiA13 GLU 30 H -0.07 0.23 0.20 -0.55 8.60 8.41 2feiA13 GLU 30 HA -0.19 0.16 0.55 -0.75 4.29 4.05 2feiA13 GLU 30 HB2 -0.12 0.00 0.01 -0.04 2.09 1.95 2feiA13 GLU 30 HB3 -0.08 0.16 -0.10 -0.04 1.99 1.92 2feiA13 GLU 30 HG2 -0.05 0.05 -0.17 -0.04 2.34 2.12 2feiA13 GLU 30 HG3 -0.06 -0.09 -0.05 -0.04 2.34 2.09 2feiA13 GLU 31 H -0.29 0.23 0.12 -0.55 8.60 8.11 2feiA13 GLU 31 HA -0.53 -0.02 1.07 -0.75 4.29 4.05 2feiA13 GLU 31 HB2 -0.40 0.03 0.10 -0.04 2.09 1.78 2feiA13 GLU 31 HB3 -0.76 0.05 0.05 -0.04 1.99 1.29 2feiA13 GLU 31 HG2 -2.06 0.02 -0.05 -0.04 2.34 0.21 2feiA13 GLU 31 HG3 -1.64 0.00 -0.25 -0.04 2.34 0.41 2feiA13 VAL 32 H -0.04 0.11 0.17 -0.55 8.24 7.93 2feiA13 VAL 32 HA -0.01 0.09 0.43 -0.75 4.13 3.88 2feiA13 VAL 32 HB 0.06 0.01 -0.05 -0.04 2.12 2.10 2feiA13 VAL 32 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 2feiA13 VAL 32 HG23 0.23 -0.01 -0.18 -0.04 0.95 0.95 2feiA13 GLU 33 H 0.14 0.42 0.13 -0.55 8.60 8.74 2feiA13 GLU 33 HA 0.07 0.09 0.28 -0.75 4.29 3.97 2feiA13 GLU 33 HB2 0.13 -0.11 0.16 -0.04 2.09 2.22 2feiA13 GLU 33 HB3 0.10 0.29 0.19 -0.04 1.99 2.52 2feiA13 GLU 33 HG2 0.20 -0.01 -0.43 -0.04 2.34 2.06 2feiA13 GLU 33 HG3 0.35 -0.09 -0.32 -0.04 2.34 2.24 2feiA13 GLU 34 H 0.10 0.18 0.12 -0.55 8.60 8.46 2feiA13 GLU 34 HA 0.15 0.04 0.53 -0.75 4.29 4.25 2feiA13 GLU 34 HB2 0.05 0.02 0.19 -0.04 2.09 2.31 2feiA13 GLU 34 HB3 0.02 0.03 0.03 -0.04 1.99 2.04 2feiA13 GLU 34 HG2 0.07 0.03 0.02 -0.04 2.34 2.42 2feiA13 GLU 34 HG3 0.08 -0.04 0.04 -0.04 2.34 2.38 2feiA13 GLY 35 H 0.04 0.18 0.19 -0.55 8.43 8.29 2feiA13 GLY 35 HA2 -0.35 -0.03 0.38 -0.51 4.01 3.50 2feiA13 GLY 35 HA3 -0.51 0.26 0.85 -0.51 4.01 4.10 2feiA13 TRP 36 H 0.18 0.37 -0.34 -0.55 7.97 7.64 2feiA13 TRP 36 HA 0.19 0.17 0.86 -0.75 4.62 5.08 2feiA13 TRP 36 HB2 0.11 -0.03 -0.08 -0.04 3.23 3.18 2feiA13 TRP 36 HB3 0.11 0.03 -0.06 -0.04 3.23 3.27 2feiA13 TRP 36 HD1 0.07 0.02 -0.21 -0.04 7.22 7.05 2feiA13 TRP 36 HE1 0.05 0.02 -0.09 -0.04 10.20 10.13 2feiA13 TRP 36 HE3 0.10 -0.09 -0.31 -0.04 7.59 7.24 2feiA13 TRP 36 HZ2 0.06 0.00 -0.04 -0.04 7.44 7.42 2feiA13 TRP 36 HZ3 0.07 -0.01 0.01 -0.04 7.13 7.16 2feiA13 TRP 36 HH2 0.09 0.01 -0.01 -0.04 7.19 7.24 2feiA13 TRP 37 H 0.60 0.55 0.33 -0.55 7.97 8.89 2feiA13 TRP 37 HA 0.13 0.03 1.11 -0.75 4.62 5.13 2feiA13 TRP 37 HB2 0.21 0.01 0.04 -0.04 3.23 3.46 2feiA13 TRP 37 HB3 0.17 0.12 0.00 -0.04 3.23 3.48 2feiA13 TRP 37 HD1 0.08 0.09 -0.54 -0.04 7.22 6.81 2feiA13 TRP 37 HE1 0.02 -0.02 -0.06 -0.04 10.20 10.09 2feiA13 TRP 37 HE3 0.09 0.04 -0.09 -0.04 7.59 7.59 2feiA13 TRP 37 HZ2 0.01 -0.01 -0.06 -0.04 7.44 7.34 2feiA13 TRP 37 HZ3 0.04 0.04 -0.10 -0.04 7.13 7.06 2feiA13 TRP 37 HH2 0.02 0.01 -0.08 -0.04 7.19 7.10 2feiA13 SER 38 H 0.06 0.40 0.41 -0.55 8.46 8.79 2feiA13 SER 38 HA -0.00 0.16 1.03 -0.75 4.49 4.92 2feiA13 SER 38 HB2 -0.02 -0.12 0.02 -0.04 3.95 3.79 2feiA13 SER 38 HB3 -0.03 -0.07 0.13 -0.04 3.93 3.92 2feiA13 GLY 39 H -0.08 0.31 0.26 -0.55 8.43 8.37 2feiA13 GLY 39 HA2 0.11 0.23 1.03 -0.51 4.01 4.87 2feiA13 GLY 39 HA3 0.18 -0.04 0.23 -0.51 4.01 3.87 2feiA13 THR 40 H 0.10 0.35 0.16 -0.55 8.28 8.34 2feiA13 THR 40 HA 0.02 0.16 0.69 -0.75 4.39 4.51 2feiA13 THR 40 HB 0.03 0.06 0.03 -0.04 4.32 4.39 2feiA13 THR 40 HG23 0.01 -0.04 -0.21 -0.04 1.22 0.94 2feiA13 LEU 41 H 0.05 0.23 0.19 -0.55 8.37 8.29 2feiA13 LEU 41 HA 0.06 0.11 0.63 -0.75 4.35 4.40 2feiA13 LEU 41 HB2 0.07 0.01 0.18 -0.04 1.64 1.86 2feiA13 LEU 41 HB3 0.04 -0.18 0.23 -0.04 1.64 1.68 2feiA13 LEU 41 HG 0.05 0.11 0.10 -0.04 1.64 1.85 2feiA13 LEU 41 HD13 0.07 -0.01 0.00 -0.04 0.93 0.96 2feiA13 LEU 41 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 2feiA13 ASN 42 H 0.03 -0.14 0.11 -0.55 8.53 7.98 2feiA13 ASN 42 HA 0.02 0.28 0.77 -0.75 4.76 5.08 2feiA13 ASN 42 HB2 0.02 -0.10 0.02 -0.04 2.88 2.78 2feiA13 ASN 42 HB3 0.01 0.03 -0.01 -0.04 2.79 2.79 2feiA13 ASN 42 HD21 0.03 -0.14 -0.43 -0.04 7.03 6.45 2feiA13 ASN 42 HD22 0.02 -0.00 0.00 -0.04 7.74 7.72 2feiA13 ASN 43 H 0.01 0.05 0.17 -0.55 8.53 8.21 2feiA13 ASN 43 HA 0.00 0.26 0.76 -0.75 4.76 5.04 2feiA13 ASN 43 HB2 0.01 -0.02 -0.11 -0.04 2.88 2.72 2feiA13 ASN 43 HB3 0.00 -0.00 0.11 -0.04 2.79 2.86 2feiA13 ASN 43 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 2feiA13 ASN 43 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 2feiA13 LYS 44 H 0.01 -0.06 0.09 -0.55 8.42 7.90 2feiA13 LYS 44 HA -0.01 0.25 0.97 -0.75 4.32 4.78 2feiA13 LYS 44 HB2 0.01 -0.16 0.10 -0.04 1.87 1.78 2feiA13 LYS 44 HB3 0.00 0.07 -0.07 -0.04 1.79 1.75 2feiA13 LYS 44 HG2 0.00 0.12 -0.07 -0.04 1.46 1.48 2feiA13 LYS 44 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.38 2feiA13 LYS 44 HD2 -0.01 0.05 -0.04 -0.04 1.69 1.66 2feiA13 LYS 44 HD3 -0.01 0.04 0.08 -0.04 1.68 1.75 2feiA13 LYS 44 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.91 2feiA13 LYS 44 HE3 -0.00 0.03 0.02 -0.04 2.99 2.99 2feiA13 LEU 45 H -0.02 0.22 0.13 -0.55 8.37 8.14 2feiA13 LEU 45 HA -0.04 0.24 1.01 -0.75 4.35 4.80 2feiA13 LEU 45 HB2 -0.03 -0.03 0.13 -0.04 1.64 1.67 2feiA13 LEU 45 HB3 -0.05 0.01 0.01 -0.04 1.64 1.58 2feiA13 LEU 45 HG -0.02 -0.00 -0.09 -0.04 1.64 1.49 2feiA13 LEU 45 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.82 2feiA13 LEU 45 HD23 -0.04 0.08 0.02 -0.04 0.89 0.91 2feiA13 GLY 46 H -0.13 0.28 0.16 -0.55 8.43 8.20 2feiA13 GLY 46 HA2 -0.13 0.33 0.79 -0.51 4.01 4.48 2feiA13 GLY 46 HA3 -0.16 -0.07 0.05 -0.51 4.01 3.32 2feiA13 LEU 47 H -0.18 0.95 0.45 -0.55 8.37 9.04 2feiA13 LEU 47 HA -0.37 0.23 1.06 -0.75 4.35 4.52 2feiA13 LEU 47 HB2 -0.12 -0.03 0.04 -0.04 1.64 1.50 2feiA13 LEU 47 HB3 0.03 0.01 0.10 -0.04 1.64 1.74 2feiA13 LEU 47 HG -0.12 -0.01 -0.02 -0.04 1.64 1.45 2feiA13 LEU 47 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 2feiA13 LEU 47 HD23 -0.03 0.03 -0.08 -0.04 0.89 0.77 2feiA13 PHE 48 H 0.24 0.41 0.34 -0.55 8.34 8.78 2feiA13 PHE 48 HA 0.27 0.13 0.53 -0.75 4.62 4.80 2feiA13 PHE 48 HB2 -0.22 0.05 0.04 -0.04 3.15 2.98 2feiA13 PHE 48 HB3 -0.00 0.09 0.06 -0.04 3.06 3.16 2feiA13 PHE 48 HD2 0.08 0.00 -0.17 -0.04 7.28 7.15 2feiA13 PHE 48 HE2 0.10 -0.03 -0.24 -0.04 7.38 7.17 2feiA13 PHE 48 HZ 0.07 -0.04 -0.15 -0.04 7.32 7.16 2feiA13 PRO 49 HA -0.19 0.41 0.63 -0.51 4.44 4.78 2feiA13 PRO 49 HB2 0.03 -0.10 0.15 -0.04 2.28 2.33 2feiA13 PRO 49 HB3 -0.24 0.09 0.18 -0.04 2.02 2.00 2feiA13 PRO 49 HG2 -0.10 0.05 0.12 -0.04 2.03 2.06 2feiA13 PRO 49 HG3 0.10 0.10 0.13 -0.04 2.03 2.32 2feiA13 PRO 49 HD2 -0.46 0.09 0.20 -0.04 3.68 3.48 2feiA13 PRO 49 HD3 0.40 0.16 0.24 -0.04 3.65 4.41 2feiA13 SER 50 H -0.14 0.25 0.10 -0.55 8.46 8.12 2feiA13 SER 50 HA -0.31 0.09 0.32 -0.75 4.49 3.85 2feiA13 SER 50 HB2 -1.51 0.06 -0.01 -0.04 3.95 2.45 2feiA13 SER 50 HB3 -0.93 -0.02 -0.03 -0.04 3.93 2.91 2feiA13 ASN 51 H -0.22 0.00 -0.38 -0.55 8.53 7.38 2feiA13 ASN 51 HA -0.23 0.09 0.32 -0.75 4.76 4.19 2feiA13 ASN 51 HB2 -0.20 0.05 0.01 -0.04 2.88 2.70 2feiA13 ASN 51 HB3 -0.20 -0.04 0.06 -0.04 2.79 2.57 2feiA13 ASN 51 HD21 -0.21 -0.00 0.04 -0.04 7.03 6.82 2feiA13 ASN 51 HD22 -0.14 0.03 0.04 -0.04 7.74 7.63 2feiA13 PHE 52 H -0.00 0.17 -0.46 -0.55 8.34 7.49 2feiA13 PHE 52 HA -0.15 0.03 0.39 -0.75 4.62 4.14 2feiA13 PHE 52 HB2 -0.31 0.21 0.13 -0.04 3.15 3.14 2feiA13 PHE 52 HB3 -0.24 -0.06 0.01 -0.04 3.06 2.73 2feiA13 PHE 52 HD2 -0.11 -0.05 -0.09 -0.04 7.28 6.99 2feiA13 PHE 52 HE2 0.14 0.06 -0.05 -0.04 7.38 7.49 2feiA13 PHE 52 HZ 0.19 -0.00 0.03 -0.04 7.32 7.49 2feiA13 VAL 53 H -0.12 0.08 -0.05 -0.55 8.24 7.60 2feiA13 VAL 53 HA -0.10 -0.13 0.20 -0.75 4.13 3.35 2feiA13 VAL 53 HB -0.12 0.01 -0.25 -0.04 2.12 1.72 2feiA13 VAL 53 HG13 -0.29 -0.01 -0.06 -0.04 0.97 0.58 2feiA13 VAL 53 HG23 -0.27 0.00 -0.16 -0.04 0.95 0.48 2feiA13 LYS 54 H -0.05 0.04 -0.72 -0.55 8.42 7.14 2feiA13 LYS 54 HA -0.08 0.24 1.00 -0.75 4.32 4.73 2feiA13 LYS 54 HB2 -0.03 -0.29 0.08 -0.04 1.87 1.59 2feiA13 LYS 54 HB3 -0.03 0.16 0.02 -0.04 1.79 1.90 2feiA13 LYS 54 HG2 -0.05 -0.07 0.16 -0.04 1.46 1.45 2feiA13 LYS 54 HG3 -0.05 -0.01 0.06 -0.04 1.46 1.42 2feiA13 LYS 54 HD2 -0.03 -0.07 -0.00 -0.04 1.69 1.55 2feiA13 LYS 54 HD3 -0.03 0.06 -0.07 -0.04 1.68 1.59 2feiA13 LYS 54 HE2 -0.05 0.03 0.05 -0.04 2.99 2.98 2feiA13 LYS 54 HE3 -0.04 -0.04 0.02 -0.04 2.99 2.89 2feiA13 GLU 55 H -0.05 0.19 0.15 -0.55 8.60 8.34 2feiA13 GLU 55 HA -0.02 0.09 0.73 -0.75 4.29 4.34 2feiA13 GLU 55 HB2 -0.04 0.04 0.17 -0.04 2.09 2.22 2feiA13 GLU 55 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.89 2feiA13 GLU 55 HG2 0.00 0.02 0.07 -0.04 2.34 2.39 2feiA13 GLU 55 HG3 -0.04 0.03 -0.05 -0.04 2.34 2.24 2feiA13 LEU 56 H 0.00 0.25 0.22 -0.55 8.37 8.29 2feiA13 LEU 56 HA -0.02 0.23 0.78 -0.75 4.35 4.59 2feiA13 LEU 56 HB2 0.01 0.00 0.11 -0.04 1.64 1.72 2feiA13 LEU 56 HB3 0.01 -0.00 0.21 -0.04 1.64 1.82 2feiA13 LEU 56 HG -0.01 0.03 -0.11 -0.04 1.64 1.51 2feiA13 LEU 56 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 2feiA13 LEU 56 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 2feiA13 GLU 57 H -0.00 0.11 -0.45 -0.55 8.60 7.71 2feiA13 GLU 57 HA 0.01 0.18 0.92 -0.75 4.29 4.65 2feiA13 GLU 57 HB2 0.01 -0.04 0.13 -0.04 2.09 2.16 2feiA13 GLU 57 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 2feiA13 GLU 57 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 2feiA13 GLU 57 HG3 0.02 0.03 -0.14 -0.04 2.34 2.20 2feiA13 LEU 58 H 0.02 0.30 -0.03 -0.55 8.37 8.12 2feiA13 LEU 58 HA 0.01 0.05 0.50 -0.75 4.35 4.16 2feiA13 LEU 58 HB2 0.01 0.04 -0.09 -0.04 1.64 1.56 2feiA13 LEU 58 HB3 -0.00 0.15 -0.17 -0.04 1.64 1.58 2feiA13 LEU 58 HG 0.00 -0.05 -0.07 -0.04 1.64 1.48 2feiA13 LEU 58 HD13 -0.06 0.01 -0.13 -0.04 0.93 0.71 2feiA13 LEU 58 HD23 -0.03 -0.03 -0.37 -0.04 0.89 0.43 2feiA13 GLU 59 H 0.03 0.16 0.06 -0.55 8.60 8.30 2feiA13 GLU 59 HA 0.04 0.00 0.41 -0.75 4.29 3.99 2feiA13 GLU 59 HB2 0.02 0.05 0.07 -0.04 2.09 2.19 2feiA13 GLU 59 HB3 0.02 -0.00 0.12 -0.04 1.99 2.08 2feiA13 GLU 59 HG2 0.03 0.00 0.16 -0.04 2.34 2.49 2feiA13 GLU 59 HG3 0.02 0.03 0.09 -0.04 2.34 2.43 2feiA13 HIS 60 H 0.11 0.19 0.29 -0.55 8.41 8.45 2feiA13 HIS 60 HA -0.00 0.22 0.68 -0.75 4.63 4.77 2feiA13 HIS 60 HB2 -0.00 0.06 -0.06 -0.04 3.26 3.22 2feiA13 HIS 60 HB3 0.00 0.00 0.11 -0.04 3.20 3.27 2feiA13 HIS 60 HD2 0.00 -0.00 0.02 -0.04 6.97 6.95 2feiA13 HIS 60 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70