============================================================================= 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 1.492 -12.223 6.052 -99.200 -91.000 TYR 10 0.840 -0.085 -8.530 -3.768 -99.200 -91.000 TRP 36 1.040 -9.588 -4.741 -5.838 -99.200 -91.000 TRP6 36 1.020 -8.054 -6.532 -5.779 -99.200 -91.000 TRP 37 1.040 -7.530 1.489 0.408 -99.200 -91.000 TRP6 37 1.020 -6.469 2.719 2.119 -99.200 -91.000 PHE 48 1.000 -0.708 -1.734 -3.104 -99.200 -91.000 PHE 52 1.000 -1.861 -8.969 0.882 -99.200 -91.000 HIS 60 0.900 5.436 12.354 20.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2feiA12 MET 1 HA 0.02 -0.02 0.20 -0.75 4.52 3.95 2feiA12 MET 1 HB2 0.01 0.01 0.01 -0.04 2.15 2.13 2feiA12 MET 1 HB3 0.01 -0.02 0.04 -0.04 2.03 2.03 2feiA12 MET 1 HG2 0.01 -0.04 0.01 -0.04 2.63 2.57 2feiA12 MET 1 HG3 0.01 0.07 -0.13 -0.04 2.56 2.47 2feiA12 MET 1 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.05 2feiA12 ARG 2 H 0.02 0.20 -0.04 -0.55 8.46 8.09 2feiA12 ARG 2 HA 0.04 0.01 0.44 -0.75 4.34 4.08 2feiA12 ARG 2 HB2 0.01 -0.03 -0.22 -0.04 1.90 1.61 2feiA12 ARG 2 HB3 0.01 -0.01 0.17 -0.04 1.80 1.93 2feiA12 ARG 2 HG2 0.03 -0.05 0.24 -0.04 1.67 1.85 2feiA12 ARG 2 HG3 0.01 0.10 0.08 -0.04 1.67 1.81 2feiA12 ARG 2 HD2 -0.05 0.05 -0.05 -0.04 3.22 3.13 2feiA12 ARG 2 HD3 0.00 -0.08 -0.02 -0.04 3.22 3.08 2feiA12 GLN 3 H 0.06 0.21 0.17 -0.55 8.47 8.35 2feiA12 GLN 3 HA 0.08 0.16 1.00 -0.75 4.36 4.84 2feiA12 GLN 3 HB2 0.04 -0.01 0.02 -0.04 2.15 2.16 2feiA12 GLN 3 HB3 0.05 0.01 -0.12 -0.04 2.02 1.92 2feiA12 GLN 3 HG2 0.05 0.01 -0.05 -0.04 2.40 2.37 2feiA12 GLN 3 HG3 0.03 -0.00 -0.18 -0.04 2.39 2.19 2feiA12 GLN 3 HE21 0.04 -0.01 -0.07 -0.04 6.97 6.89 2feiA12 GLN 3 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 2feiA12 CYS 4 H 0.10 0.47 0.20 -0.55 8.50 8.72 2feiA12 CYS 4 HA 0.07 0.02 0.80 -0.75 4.58 4.71 2feiA12 CYS 4 HB2 0.21 -0.00 -0.09 -0.04 2.97 3.05 2feiA12 CYS 4 HB3 0.08 0.03 -0.40 -0.04 2.97 2.63 2feiA12 LYS 5 H 0.03 0.54 0.31 -0.55 8.42 8.75 2feiA12 LYS 5 HA 0.02 0.14 1.22 -0.75 4.32 4.95 2feiA12 LYS 5 HB2 0.02 -0.10 -0.19 -0.04 1.87 1.57 2feiA12 LYS 5 HB3 0.02 -0.01 0.03 -0.04 1.79 1.79 2feiA12 LYS 5 HG2 0.02 0.19 -0.22 -0.04 1.46 1.40 2feiA12 LYS 5 HG3 0.02 -0.09 -0.85 -0.04 1.46 0.49 2feiA12 LYS 5 HD2 0.01 -0.14 -0.09 -0.04 1.69 1.44 2feiA12 LYS 5 HD3 0.01 -0.01 -0.14 -0.04 1.68 1.50 2feiA12 LYS 5 HE2 0.01 -0.03 -0.11 -0.04 2.99 2.81 2feiA12 LYS 5 HE3 0.01 0.21 -0.49 -0.04 2.99 2.68 2feiA12 VAL 6 H -0.00 0.30 0.22 -0.55 8.24 8.20 2feiA12 VAL 6 HA -0.02 -0.09 0.37 -0.75 4.13 3.64 2feiA12 VAL 6 HB 0.03 0.15 -0.14 -0.04 2.12 2.12 2feiA12 VAL 6 HG13 0.12 0.06 -0.27 -0.04 0.97 0.84 2feiA12 VAL 6 HG23 -0.12 -0.04 0.01 -0.04 0.95 0.76 2feiA12 LEU 7 H 0.01 0.22 0.02 -0.55 8.37 8.08 2feiA12 LEU 7 HA 0.04 0.14 0.73 -0.75 4.35 4.51 2feiA12 LEU 7 HB2 0.04 -0.02 0.05 -0.04 1.64 1.67 2feiA12 LEU 7 HB3 -0.00 0.04 0.05 -0.04 1.64 1.69 2feiA12 LEU 7 HG -0.05 0.11 0.05 -0.04 1.64 1.71 2feiA12 LEU 7 HD13 -0.04 -0.05 -0.16 -0.04 0.93 0.64 2feiA12 LEU 7 HD23 -0.08 0.01 0.02 -0.04 0.89 0.79 2feiA12 PHE 8 H 0.15 -0.01 -0.08 -0.55 8.34 7.84 2feiA12 PHE 8 HA -0.02 0.22 0.88 -0.75 4.62 4.95 2feiA12 PHE 8 HB2 -0.19 0.00 -0.01 -0.04 3.15 2.91 2feiA12 PHE 8 HB3 -0.13 0.07 -0.05 -0.04 3.06 2.91 2feiA12 PHE 8 HD2 -0.09 0.09 0.00 -0.04 7.28 7.24 2feiA12 PHE 8 HE2 -0.04 0.00 0.03 -0.04 7.38 7.33 2feiA12 PHE 8 HZ -0.04 -0.01 0.02 -0.04 7.32 7.26 2feiA12 GLU 9 H -0.46 0.14 0.16 -0.55 8.60 7.89 2feiA12 GLU 9 HA 0.09 0.33 1.01 -0.75 4.29 4.97 2feiA12 GLU 9 HB2 -0.23 -0.02 0.11 -0.04 2.09 1.90 2feiA12 GLU 9 HB3 -0.06 0.03 -0.05 -0.04 1.99 1.87 2feiA12 GLU 9 HG2 -0.01 -0.24 0.16 -0.04 2.34 2.20 2feiA12 GLU 9 HG3 -0.06 0.03 0.03 -0.04 2.34 2.29 2feiA12 TYR 10 H 0.19 0.39 0.14 -0.55 8.29 8.46 2feiA12 TYR 10 HA 0.18 0.18 0.95 -0.75 4.56 5.12 2feiA12 TYR 10 HB2 -0.18 0.03 -0.07 -0.04 3.06 2.80 2feiA12 TYR 10 HB3 -0.05 -0.25 0.13 -0.04 2.98 2.77 2feiA12 TYR 10 HD2 -0.38 0.05 0.02 -0.04 7.15 6.80 2feiA12 TYR 10 HE2 -0.04 0.00 0.02 -0.04 6.85 6.79 2feiA12 ILE 11 H -0.67 0.18 0.11 -0.55 8.25 7.32 2feiA12 ILE 11 HA -0.17 0.20 0.96 -0.75 4.18 4.42 2feiA12 ILE 11 HB -0.18 -0.02 0.18 -0.04 1.89 1.83 2feiA12 ILE 11 HG12 -0.06 -0.07 -0.24 -0.04 1.49 1.08 2feiA12 ILE 11 HG13 -0.05 0.01 -0.06 -0.04 1.21 1.07 2feiA12 ILE 11 HG23 -0.08 0.04 -0.04 -0.04 0.93 0.81 2feiA12 ILE 11 HD13 -0.04 0.02 -0.24 -0.04 0.88 0.59 2feiA12 PRO 12 HA -0.08 0.05 0.40 -0.51 4.44 4.29 2feiA12 PRO 12 HB2 0.04 0.01 0.00 -0.04 2.28 2.28 2feiA12 PRO 12 HB3 0.16 0.07 -0.17 -0.04 2.02 2.04 2feiA12 PRO 12 HG2 0.00 0.04 -0.16 -0.04 2.03 1.88 2feiA12 PRO 12 HG3 0.08 -0.01 -0.36 -0.04 2.03 1.70 2feiA12 PRO 12 HD2 -0.05 0.09 0.14 -0.04 3.68 3.82 2feiA12 PRO 12 HD3 0.01 0.13 -0.04 -0.04 3.65 3.71 2feiA12 GLN 13 H 0.01 0.04 0.13 -0.55 8.47 8.11 2feiA12 GLN 13 HA -0.02 0.14 0.54 -0.75 4.36 4.27 2feiA12 GLN 13 HB2 -0.02 0.12 -0.31 -0.04 2.15 1.89 2feiA12 GLN 13 HB3 -0.01 -0.08 -0.00 -0.04 2.02 1.89 2feiA12 GLN 13 HG2 -0.01 -0.05 -0.06 -0.04 2.40 2.25 2feiA12 GLN 13 HG3 -0.02 0.04 0.11 -0.04 2.39 2.48 2feiA12 GLN 13 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 2feiA12 GLN 13 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 2feiA12 ASN 14 H 0.00 0.01 0.16 -0.55 8.53 8.16 2feiA12 ASN 14 HA -0.01 0.23 0.74 -0.75 4.76 4.97 2feiA12 ASN 14 HB2 -0.02 0.03 0.06 -0.04 2.88 2.91 2feiA12 ASN 14 HB3 -0.03 -0.13 0.10 -0.04 2.79 2.70 2feiA12 ASN 14 HD21 -0.02 0.00 0.00 -0.04 7.03 6.97 2feiA12 ASN 14 HD22 -0.02 0.05 -0.01 -0.04 7.74 7.72 2feiA12 GLU 15 H -0.02 0.17 0.17 -0.55 8.60 8.38 2feiA12 GLU 15 HA -0.01 0.16 0.45 -0.75 4.29 4.14 2feiA12 GLU 15 HB2 -0.02 0.05 0.11 -0.04 2.09 2.19 2feiA12 GLU 15 HB3 -0.01 0.03 0.15 -0.04 1.99 2.12 2feiA12 GLU 15 HG2 -0.03 -0.05 -0.00 -0.04 2.34 2.21 2feiA12 GLU 15 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.32 2feiA12 ASP 16 H -0.03 -0.01 -0.31 -0.55 8.40 7.50 2feiA12 ASP 16 HA -0.05 0.23 0.70 -0.75 4.63 4.76 2feiA12 ASP 16 HB2 -0.09 0.02 0.18 -0.04 2.71 2.78 2feiA12 ASP 16 HB3 -0.06 0.02 0.06 -0.04 2.70 2.67 2feiA12 GLU 17 H -0.01 0.45 -0.64 -0.55 8.60 7.85 2feiA12 GLU 17 HA -0.01 0.18 0.92 -0.75 4.29 4.62 2feiA12 GLU 17 HB2 0.05 0.06 0.11 -0.04 2.09 2.26 2feiA12 GLU 17 HB3 0.18 0.08 0.10 -0.04 1.99 2.30 2feiA12 GLU 17 HG2 -0.01 0.34 -0.16 -0.04 2.34 2.47 2feiA12 GLU 17 HG3 0.00 -0.22 -0.17 -0.04 2.34 1.92 2feiA12 LEU 18 H 0.06 0.26 0.15 -0.55 8.37 8.29 2feiA12 LEU 18 HA 0.10 0.21 0.75 -0.75 4.35 4.66 2feiA12 LEU 18 HB2 -0.03 -0.10 -0.08 -0.04 1.64 1.40 2feiA12 LEU 18 HB3 0.44 0.02 -0.19 -0.04 1.64 1.87 2feiA12 LEU 18 HG 0.12 0.01 0.03 -0.04 1.64 1.77 2feiA12 LEU 18 HD13 0.09 -0.03 -0.15 -0.04 0.93 0.80 2feiA12 LEU 18 HD23 0.28 0.02 -0.27 -0.04 0.89 0.88 2feiA12 GLU 19 H 0.16 0.15 0.07 -0.55 8.60 8.43 2feiA12 GLU 19 HA 0.22 0.21 0.80 -0.75 4.29 4.77 2feiA12 GLU 19 HB2 0.08 -0.01 0.10 -0.04 2.09 2.22 2feiA12 GLU 19 HB3 0.08 -0.03 0.12 -0.04 1.99 2.11 2feiA12 GLU 19 HG2 0.04 -0.01 -0.00 -0.04 2.34 2.33 2feiA12 GLU 19 HG3 0.06 0.14 0.08 -0.04 2.34 2.58 2feiA12 LEU 20 H 0.26 0.24 0.02 -0.55 8.37 8.34 2feiA12 LEU 20 HA 0.03 0.14 0.69 -0.75 4.35 4.46 2feiA12 LEU 20 HB2 0.01 -0.03 0.13 -0.04 1.64 1.70 2feiA12 LEU 20 HB3 -0.07 0.04 0.00 -0.04 1.64 1.57 2feiA12 LEU 20 HG -0.31 0.01 -0.23 -0.04 1.64 1.06 2feiA12 LEU 20 HD13 -1.14 -0.01 -0.09 -0.04 0.93 -0.35 2feiA12 LEU 20 HD23 -0.37 0.01 -0.18 -0.04 0.89 0.32 2feiA12 LYS 21 H 0.06 0.27 0.07 -0.55 8.42 8.26 2feiA12 LYS 21 HA 0.04 0.02 0.69 -0.75 4.32 4.33 2feiA12 LYS 21 HB2 0.04 -0.01 0.01 -0.04 1.87 1.87 2feiA12 LYS 21 HB3 0.03 0.03 -0.04 -0.04 1.79 1.76 2feiA12 LYS 21 HG2 0.00 -0.08 0.08 -0.04 1.46 1.41 2feiA12 LYS 21 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 2feiA12 LYS 21 HD2 0.01 0.24 -0.24 -0.04 1.69 1.66 2feiA12 LYS 21 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 2feiA12 LYS 21 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.89 2feiA12 LYS 21 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 2feiA12 VAL 22 H -0.00 0.04 0.00 -0.55 8.24 7.73 2feiA12 VAL 22 HA 0.02 0.17 0.15 -0.75 4.13 3.72 2feiA12 VAL 22 HB -0.00 0.07 -0.08 -0.04 2.12 2.06 2feiA12 VAL 22 HG13 -0.05 0.00 -0.33 -0.04 0.97 0.55 2feiA12 VAL 22 HG23 -0.04 -0.03 0.01 -0.04 0.95 0.85 2feiA12 GLY 23 H 0.02 0.41 0.17 -0.55 8.43 8.48 2feiA12 GLY 23 HA2 0.01 0.01 0.31 -0.51 4.01 3.82 2feiA12 GLY 23 HA3 0.01 0.13 0.69 -0.51 4.01 4.33 2feiA12 ASP 24 H 0.02 0.44 -0.11 -0.55 8.40 8.20 2feiA12 ASP 24 HA 0.03 0.11 0.74 -0.75 4.63 4.75 2feiA12 ASP 24 HB2 0.03 0.10 0.03 -0.04 2.71 2.83 2feiA12 ASP 24 HB3 0.03 -0.10 0.04 -0.04 2.70 2.63 2feiA12 ILE 25 H 0.03 0.21 0.17 -0.55 8.25 8.11 2feiA12 ILE 25 HA 0.04 0.18 1.03 -0.75 4.18 4.68 2feiA12 ILE 25 HB 0.03 0.04 -0.13 -0.04 1.89 1.78 2feiA12 ILE 25 HG12 0.05 -0.02 -0.34 -0.04 1.49 1.13 2feiA12 ILE 25 HG13 0.05 0.05 -0.53 -0.04 1.21 0.74 2feiA12 ILE 25 HG23 0.03 -0.00 0.06 -0.04 0.93 0.97 2feiA12 ILE 25 HD13 0.03 -0.00 -0.20 -0.04 0.88 0.66 2feiA12 ILE 26 H 0.07 0.55 0.30 -0.55 8.25 8.62 2feiA12 ILE 26 HA 0.08 0.20 0.93 -0.75 4.18 4.63 2feiA12 ILE 26 HB 0.18 0.01 -0.05 -0.04 1.89 1.99 2feiA12 ILE 26 HG12 0.11 0.03 -0.21 -0.04 1.49 1.38 2feiA12 ILE 26 HG13 0.08 -0.01 -0.31 -0.04 1.21 0.93 2feiA12 ILE 26 HG23 0.16 -0.02 -0.30 -0.04 0.93 0.73 2feiA12 ILE 26 HD13 0.21 -0.00 -0.17 -0.04 0.88 0.87 2feiA12 ASP 27 H 0.07 0.35 0.09 -0.55 8.40 8.36 2feiA12 ASP 27 HA 0.06 0.07 0.74 -0.75 4.63 4.75 2feiA12 ASP 27 HB2 0.04 0.00 0.18 -0.04 2.71 2.89 2feiA12 ASP 27 HB3 0.03 0.09 0.24 -0.04 2.70 3.01 2feiA12 ILE 28 H 0.06 0.30 0.32 -0.55 8.25 8.39 2feiA12 ILE 28 HA 0.02 0.07 0.81 -0.75 4.18 4.33 2feiA12 ILE 28 HB -0.29 -0.01 -0.01 -0.04 1.89 1.54 2feiA12 ILE 28 HG12 0.07 0.07 -0.05 -0.04 1.49 1.54 2feiA12 ILE 28 HG13 -0.07 0.05 -0.05 -0.04 1.21 1.11 2feiA12 ILE 28 HG23 0.32 -0.03 -0.09 -0.04 0.93 1.09 2feiA12 ILE 28 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.68 2feiA12 ASN 29 H -0.09 0.20 0.21 -0.55 8.53 8.31 2feiA12 ASN 29 HA -0.06 0.22 0.85 -0.75 4.76 5.02 2feiA12 ASN 29 HB2 -0.05 -0.00 -0.02 -0.04 2.88 2.77 2feiA12 ASN 29 HB3 -0.04 0.04 -0.06 -0.04 2.79 2.69 2feiA12 ASN 29 HD21 -0.04 0.01 -0.11 -0.04 7.03 6.85 2feiA12 ASN 29 HD22 -0.06 -0.06 -0.21 -0.04 7.74 7.38 2feiA12 GLU 30 H -0.19 0.18 0.21 -0.55 8.60 8.26 2feiA12 GLU 30 HA -0.23 0.12 0.44 -0.75 4.29 3.87 2feiA12 GLU 30 HB2 -0.11 0.01 0.08 -0.04 2.09 2.03 2feiA12 GLU 30 HB3 -0.10 0.20 -0.17 -0.04 1.99 1.88 2feiA12 GLU 30 HG2 -0.11 -0.11 -0.11 -0.04 2.34 1.97 2feiA12 GLU 30 HG3 -0.09 0.03 -0.26 -0.04 2.34 1.99 2feiA12 GLU 31 H -0.24 0.23 0.14 -0.55 8.60 8.19 2feiA12 GLU 31 HA -0.37 0.05 1.09 -0.75 4.29 4.30 2feiA12 GLU 31 HB2 -0.06 0.07 0.06 -0.04 2.09 2.11 2feiA12 GLU 31 HB3 -0.97 0.01 0.02 -0.04 1.99 1.01 2feiA12 GLU 31 HG2 -0.07 0.03 0.07 -0.04 2.34 2.33 2feiA12 GLU 31 HG3 0.04 0.02 -0.06 -0.04 2.34 2.30 2feiA12 VAL 32 H 0.04 0.18 0.20 -0.55 8.24 8.11 2feiA12 VAL 32 HA 0.02 0.12 0.50 -0.75 4.13 4.01 2feiA12 VAL 32 HB 0.04 0.00 0.04 -0.04 2.12 2.16 2feiA12 VAL 32 HG13 0.24 0.05 0.02 -0.04 0.97 1.24 2feiA12 VAL 32 HG23 0.05 0.00 -0.06 -0.04 0.95 0.90 2feiA12 GLU 33 H 0.19 0.29 0.17 -0.55 8.60 8.71 2feiA12 GLU 33 HA 0.10 0.15 0.33 -0.75 4.29 4.12 2feiA12 GLU 33 HB2 0.11 -0.09 0.12 -0.04 2.09 2.19 2feiA12 GLU 33 HB3 0.10 0.29 0.01 -0.04 1.99 2.35 2feiA12 GLU 33 HG2 0.22 0.04 -0.28 -0.04 2.34 2.27 2feiA12 GLU 33 HG3 0.26 -0.21 -0.23 -0.04 2.34 2.13 2feiA12 GLU 34 H 0.09 0.21 0.08 -0.55 8.60 8.43 2feiA12 GLU 34 HA 0.10 0.11 0.53 -0.75 4.29 4.28 2feiA12 GLU 34 HB2 0.01 0.04 0.14 -0.04 2.09 2.24 2feiA12 GLU 34 HB3 0.05 0.03 0.11 -0.04 1.99 2.14 2feiA12 GLU 34 HG2 0.04 0.01 0.12 -0.04 2.34 2.47 2feiA12 GLU 34 HG3 0.03 -0.02 0.16 -0.04 2.34 2.47 2feiA12 GLY 35 H 0.09 0.50 0.15 -0.55 8.43 8.62 2feiA12 GLY 35 HA2 -0.29 0.06 0.41 -0.51 4.01 3.67 2feiA12 GLY 35 HA3 -0.34 0.09 0.33 -0.51 4.01 3.58 2feiA12 TRP 36 H 0.21 0.22 0.12 -0.55 7.97 7.97 2feiA12 TRP 36 HA 0.15 0.09 1.09 -0.75 4.62 5.20 2feiA12 TRP 36 HB2 0.08 -0.04 0.03 -0.04 3.23 3.26 2feiA12 TRP 36 HB3 0.07 0.07 0.05 -0.04 3.23 3.39 2feiA12 TRP 36 HD1 0.05 -0.01 -0.11 -0.04 7.22 7.11 2feiA12 TRP 36 HE1 0.04 0.04 -0.09 -0.04 10.20 10.14 2feiA12 TRP 36 HE3 0.04 -0.05 -0.49 -0.04 7.59 7.05 2feiA12 TRP 36 HZ2 0.04 0.02 -0.04 -0.04 7.44 7.42 2feiA12 TRP 36 HZ3 0.01 0.00 -0.01 -0.04 7.13 7.09 2feiA12 TRP 36 HH2 0.05 0.02 -0.01 -0.04 7.19 7.22 2feiA12 TRP 37 H 0.57 0.57 0.35 -0.55 7.97 8.91 2feiA12 TRP 37 HA 0.13 0.09 1.08 -0.75 4.62 5.17 2feiA12 TRP 37 HB2 0.20 -0.03 -0.01 -0.04 3.23 3.35 2feiA12 TRP 37 HB3 0.22 0.07 -0.08 -0.04 3.23 3.40 2feiA12 TRP 37 HD1 0.08 0.18 -0.19 -0.04 7.22 7.24 2feiA12 TRP 37 HE1 0.03 0.00 -0.05 -0.04 10.20 10.15 2feiA12 TRP 37 HE3 0.10 -0.01 -0.13 -0.04 7.59 7.50 2feiA12 TRP 37 HZ2 0.02 0.00 -0.07 -0.04 7.44 7.35 2feiA12 TRP 37 HZ3 0.04 -0.01 -0.15 -0.04 7.13 6.97 2feiA12 TRP 37 HH2 0.02 0.01 -0.10 -0.04 7.19 7.09 2feiA12 SER 38 H -0.05 0.31 0.33 -0.55 8.46 8.51 2feiA12 SER 38 HA -0.08 0.23 1.10 -0.75 4.49 4.99 2feiA12 SER 38 HB2 -0.05 -0.09 0.00 -0.04 3.95 3.78 2feiA12 SER 38 HB3 -0.09 0.03 0.16 -0.04 3.93 3.99 2feiA12 GLY 39 H -0.06 0.29 0.24 -0.55 8.43 8.36 2feiA12 GLY 39 HA2 0.05 0.13 0.80 -0.51 4.01 4.48 2feiA12 GLY 39 HA3 0.19 -0.03 0.14 -0.51 4.01 3.80 2feiA12 THR 40 H 0.08 0.49 0.10 -0.55 8.28 8.40 2feiA12 THR 40 HA 0.04 0.18 0.75 -0.75 4.39 4.61 2feiA12 THR 40 HB 0.02 0.05 0.03 -0.04 4.32 4.38 2feiA12 THR 40 HG23 0.01 -0.01 -0.24 -0.04 1.22 0.94 2feiA12 LEU 41 H 0.06 0.17 0.13 -0.55 8.37 8.19 2feiA12 LEU 41 HA 0.06 0.08 0.60 -0.75 4.35 4.34 2feiA12 LEU 41 HB2 0.08 -0.01 0.14 -0.04 1.64 1.81 2feiA12 LEU 41 HB3 0.05 -0.19 0.22 -0.04 1.64 1.68 2feiA12 LEU 41 HG 0.04 0.07 -0.03 -0.04 1.64 1.68 2feiA12 LEU 41 HD13 0.06 0.01 0.02 -0.04 0.93 0.97 2feiA12 LEU 41 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 2feiA12 ASN 42 H 0.03 -0.10 0.09 -0.55 8.53 8.00 2feiA12 ASN 42 HA 0.02 0.31 0.94 -0.75 4.76 5.27 2feiA12 ASN 42 HB2 0.02 -0.03 -0.01 -0.04 2.88 2.82 2feiA12 ASN 42 HB3 0.02 -0.08 0.13 -0.04 2.79 2.81 2feiA12 ASN 42 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.89 2feiA12 ASN 42 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 2feiA12 ASN 43 H 0.02 0.05 0.15 -0.55 8.53 8.20 2feiA12 ASN 43 HA 0.01 0.27 0.77 -0.75 4.76 5.05 2feiA12 ASN 43 HB2 0.01 -0.05 -0.04 -0.04 2.88 2.76 2feiA12 ASN 43 HB3 0.00 0.01 0.17 -0.04 2.79 2.93 2feiA12 ASN 43 HD21 0.00 -0.03 0.08 -0.04 7.03 7.04 2feiA12 ASN 43 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 2feiA12 LYS 44 H 0.01 -0.02 0.06 -0.55 8.42 7.92 2feiA12 LYS 44 HA -0.00 0.26 0.96 -0.75 4.32 4.79 2feiA12 LYS 44 HB2 0.02 -0.13 0.03 -0.04 1.87 1.75 2feiA12 LYS 44 HB3 0.02 -0.01 -0.07 -0.04 1.79 1.69 2feiA12 LYS 44 HG2 0.01 0.01 -0.00 -0.04 1.46 1.44 2feiA12 LYS 44 HG3 0.00 0.05 0.10 -0.04 1.46 1.57 2feiA12 LYS 44 HD2 0.00 0.21 0.00 -0.04 1.69 1.86 2feiA12 LYS 44 HD3 0.01 -0.11 -0.12 -0.04 1.68 1.42 2feiA12 LYS 44 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 2feiA12 LYS 44 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 2feiA12 LEU 45 H -0.02 0.24 0.15 -0.55 8.37 8.19 2feiA12 LEU 45 HA -0.03 0.27 1.09 -0.75 4.35 4.92 2feiA12 LEU 45 HB2 -0.03 -0.02 -0.08 -0.04 1.64 1.46 2feiA12 LEU 45 HB3 -0.04 -0.01 0.10 -0.04 1.64 1.64 2feiA12 LEU 45 HG -0.05 0.24 0.16 -0.04 1.64 1.96 2feiA12 LEU 45 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.79 2feiA12 LEU 45 HD23 -0.08 -0.02 -0.15 -0.04 0.89 0.60 2feiA12 GLY 46 H -0.12 0.25 0.17 -0.55 8.43 8.18 2feiA12 GLY 46 HA2 -0.13 0.24 0.73 -0.51 4.01 4.34 2feiA12 GLY 46 HA3 -0.16 -0.05 0.17 -0.51 4.01 3.46 2feiA12 LEU 47 H -0.25 0.18 0.10 -0.55 8.37 7.85 2feiA12 LEU 47 HA -0.52 0.27 0.98 -0.75 4.35 4.32 2feiA12 LEU 47 HB2 -0.21 0.11 0.10 -0.04 1.64 1.60 2feiA12 LEU 47 HB3 -0.16 -0.03 0.08 -0.04 1.64 1.49 2feiA12 LEU 47 HG -0.18 0.17 -0.42 -0.04 1.64 1.18 2feiA12 LEU 47 HD13 -0.14 0.01 -0.11 -0.04 0.93 0.65 2feiA12 LEU 47 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.66 2feiA12 PHE 48 H -0.02 0.44 0.31 -0.55 8.34 8.52 2feiA12 PHE 48 HA 0.02 0.12 0.54 -0.75 4.62 4.55 2feiA12 PHE 48 HB2 -0.55 0.06 0.03 -0.04 3.15 2.65 2feiA12 PHE 48 HB3 -0.37 0.11 0.11 -0.04 3.06 2.86 2feiA12 PHE 48 HD2 0.04 0.03 -0.20 -0.04 7.28 7.10 2feiA12 PHE 48 HE2 0.12 -0.02 -0.31 -0.04 7.38 7.12 2feiA12 PHE 48 HZ 0.09 -0.02 -0.25 -0.04 7.32 7.10 2feiA12 PRO 49 HA -0.22 0.19 0.61 -0.51 4.44 4.52 2feiA12 PRO 49 HB2 0.07 -0.08 0.14 -0.04 2.28 2.37 2feiA12 PRO 49 HB3 -0.22 0.10 0.17 -0.04 2.02 2.03 2feiA12 PRO 49 HG2 -0.21 0.07 0.12 -0.04 2.03 1.97 2feiA12 PRO 49 HG3 0.17 0.08 0.13 -0.04 2.03 2.37 2feiA12 PRO 49 HD2 -0.94 0.10 0.22 -0.04 3.68 3.02 2feiA12 PRO 49 HD3 0.06 0.16 0.25 -0.04 3.65 4.07 2feiA12 SER 50 H -0.10 0.54 0.32 -0.55 8.46 8.66 2feiA12 SER 50 HA -0.14 0.06 0.32 -0.75 4.49 3.97 2feiA12 SER 50 HB2 -0.75 0.07 -0.11 -0.04 3.95 3.12 2feiA12 SER 50 HB3 -0.28 -0.03 -0.20 -0.04 3.93 3.37 2feiA12 ASN 51 H -0.13 0.02 -0.38 -0.55 8.53 7.49 2feiA12 ASN 51 HA -0.18 0.10 0.33 -0.75 4.76 4.25 2feiA12 ASN 51 HB2 0.00 -0.04 -0.01 -0.04 2.88 2.79 2feiA12 ASN 51 HB3 -0.14 0.04 0.03 -0.04 2.79 2.68 2feiA12 ASN 51 HD21 -0.16 0.07 -0.03 -0.04 7.03 6.87 2feiA12 ASN 51 HD22 -0.16 0.01 -0.03 -0.04 7.74 7.52 2feiA12 PHE 52 H 0.21 0.19 -0.47 -0.55 8.34 7.72 2feiA12 PHE 52 HA -0.10 0.04 0.41 -0.75 4.62 4.22 2feiA12 PHE 52 HB2 -0.23 0.17 0.13 -0.04 3.15 3.18 2feiA12 PHE 52 HB3 -0.14 -0.04 -0.02 -0.04 3.06 2.82 2feiA12 PHE 52 HD2 0.00 -0.04 -0.16 -0.04 7.28 7.04 2feiA12 PHE 52 HE2 0.20 0.14 -0.03 -0.04 7.38 7.65 2feiA12 PHE 52 HZ 0.28 0.01 0.03 -0.04 7.32 7.60 2feiA12 VAL 53 H -0.06 0.07 -0.04 -0.55 8.24 7.66 2feiA12 VAL 53 HA -0.08 -0.12 0.22 -0.75 4.13 3.39 2feiA12 VAL 53 HB -0.05 -0.01 -0.24 -0.04 2.12 1.78 2feiA12 VAL 53 HG13 -0.20 -0.00 -0.09 -0.04 0.97 0.63 2feiA12 VAL 53 HG23 -0.30 0.01 -0.22 -0.04 0.95 0.41 2feiA12 LYS 54 H -0.03 0.05 -0.70 -0.55 8.42 7.18 2feiA12 LYS 54 HA -0.09 0.20 0.98 -0.75 4.32 4.66 2feiA12 LYS 54 HB2 -0.03 -0.30 0.05 -0.04 1.87 1.54 2feiA12 LYS 54 HB3 -0.02 0.17 0.08 -0.04 1.79 1.98 2feiA12 LYS 54 HG2 -0.05 -0.00 0.10 -0.04 1.46 1.46 2feiA12 LYS 54 HG3 -0.06 0.01 0.06 -0.04 1.46 1.43 2feiA12 LYS 54 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.58 2feiA12 LYS 54 HD3 -0.02 0.00 -0.06 -0.04 1.68 1.57 2feiA12 LYS 54 HE2 -0.01 -0.05 -0.07 -0.04 2.99 2.82 2feiA12 LYS 54 HE3 -0.02 0.18 -0.11 -0.04 2.99 2.99 2feiA12 GLU 55 H -0.06 0.21 0.11 -0.55 8.60 8.31 2feiA12 GLU 55 HA 0.03 0.02 0.79 -0.75 4.29 4.37 2feiA12 GLU 55 HB2 0.03 0.02 0.03 -0.04 2.09 2.12 2feiA12 GLU 55 HB3 -0.01 0.03 0.11 -0.04 1.99 2.09 2feiA12 GLU 55 HG2 0.06 -0.05 0.14 -0.04 2.34 2.46 2feiA12 GLU 55 HG3 0.09 0.04 -0.00 -0.04 2.34 2.43 2feiA12 LEU 56 H 0.03 0.17 0.22 -0.55 8.37 8.25 2feiA12 LEU 56 HA 0.01 0.14 0.50 -0.75 4.35 4.25 2feiA12 LEU 56 HB2 0.01 -0.01 0.18 -0.04 1.64 1.77 2feiA12 LEU 56 HB3 0.00 0.13 -0.10 -0.04 1.64 1.62 2feiA12 LEU 56 HG 0.02 -0.02 -0.08 -0.04 1.64 1.52 2feiA12 LEU 56 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 2feiA12 LEU 56 HD23 0.01 -0.02 -0.19 -0.04 0.89 0.64 2feiA12 GLU 57 H 0.03 0.09 0.09 -0.55 8.60 8.27 2feiA12 GLU 57 HA 0.02 0.10 0.48 -0.75 4.29 4.14 2feiA12 GLU 57 HB2 0.03 0.04 0.13 -0.04 2.09 2.25 2feiA12 GLU 57 HB3 0.04 0.06 0.21 -0.04 1.99 2.26 2feiA12 GLU 57 HG2 0.04 -0.07 0.11 -0.04 2.34 2.37 2feiA12 GLU 57 HG3 0.04 0.03 0.13 -0.04 2.34 2.49 2feiA12 LEU 58 H 0.01 0.62 0.48 -0.55 8.37 8.93 2feiA12 LEU 58 HA 0.02 0.09 0.62 -0.75 4.35 4.32 2feiA12 LEU 58 HB2 0.01 0.07 -0.20 -0.04 1.64 1.48 2feiA12 LEU 58 HB3 0.02 -0.09 -0.01 -0.04 1.64 1.51 2feiA12 LEU 58 HG 0.02 0.24 -0.33 -0.04 1.64 1.53 2feiA12 LEU 58 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 2feiA12 LEU 58 HD23 0.03 -0.03 0.04 -0.04 0.89 0.88 2feiA12 GLU 59 H 0.03 0.04 0.04 -0.55 8.60 8.17 2feiA12 GLU 59 HA -0.06 0.18 0.63 -0.75 4.29 4.29 2feiA12 GLU 59 HB2 -0.07 0.13 -0.20 -0.04 2.09 1.91 2feiA12 GLU 59 HB3 -0.05 -0.16 0.06 -0.04 1.99 1.80 2feiA12 GLU 59 HG2 -0.58 -0.02 -0.06 -0.04 2.34 1.64 2feiA12 GLU 59 HG3 -0.43 0.02 -0.12 -0.04 2.34 1.76 2feiA12 HIS 60 H 0.19 0.08 0.07 -0.55 8.41 8.21 2feiA12 HIS 60 HA 0.00 0.14 0.28 -0.75 4.63 4.30 2feiA12 HIS 60 HB2 0.00 0.01 0.08 -0.04 3.26 3.31 2feiA12 HIS 60 HB3 0.00 0.23 -0.06 -0.04 3.20 3.33 2feiA12 HIS 60 HD2 0.00 0.02 -0.04 -0.04 6.97 6.91 2feiA12 HIS 60 HE1 0.01 0.02 -0.02 -0.04 7.75 7.71