============================================================================= 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 3.694 -11.722 7.122 -99.200 -91.000 TYR 10 0.840 -0.275 -8.405 -3.436 -99.200 -91.000 TRP 36 1.040 -9.347 -4.807 -6.590 -99.200 -91.000 TRP6 36 1.020 -7.791 -6.565 -6.355 -99.200 -91.000 TRP 37 1.040 -8.134 1.033 -0.345 -99.200 -91.000 TRP6 37 1.020 -7.748 2.400 1.540 -99.200 -91.000 PHE 48 1.000 -0.516 -1.296 -3.229 -99.200 -91.000 PHE 52 1.000 -1.168 -9.011 0.820 -99.200 -91.000 HIS 60 0.900 3.860 12.050 20.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2feiA1 MET 1 HA 0.02 -0.18 0.24 -0.75 4.52 3.85 2feiA1 MET 1 HB2 0.00 -0.05 0.08 -0.04 2.15 2.15 2feiA1 MET 1 HB3 -0.00 0.08 0.08 -0.04 2.03 2.16 2feiA1 MET 1 HG2 0.01 -0.10 -0.00 -0.04 2.63 2.50 2feiA1 MET 1 HG3 0.00 -0.03 0.02 -0.04 2.56 2.51 2feiA1 MET 1 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 2feiA1 ARG 2 H 0.03 -0.01 0.08 -0.55 8.46 8.01 2feiA1 ARG 2 HA 0.04 -0.08 0.43 -0.75 4.34 3.98 2feiA1 ARG 2 HB2 0.05 0.29 -0.32 -0.04 1.90 1.88 2feiA1 ARG 2 HB3 0.10 -0.05 0.02 -0.04 1.80 1.82 2feiA1 ARG 2 HG2 0.05 -0.04 0.07 -0.04 1.67 1.70 2feiA1 ARG 2 HG3 0.04 -0.00 -0.09 -0.04 1.67 1.57 2feiA1 ARG 2 HD2 0.10 0.03 -0.08 -0.04 3.22 3.23 2feiA1 ARG 2 HD3 0.10 -0.03 -0.02 -0.04 3.22 3.24 2feiA1 GLN 3 H 0.06 0.13 0.22 -0.55 8.47 8.34 2feiA1 GLN 3 HA 0.07 0.22 0.85 -0.75 4.36 4.75 2feiA1 GLN 3 HB2 0.04 0.11 -0.20 -0.04 2.15 2.06 2feiA1 GLN 3 HB3 0.04 -0.11 0.03 -0.04 2.02 1.93 2feiA1 GLN 3 HG2 0.05 0.00 -0.04 -0.04 2.40 2.37 2feiA1 GLN 3 HG3 0.04 0.06 -0.10 -0.04 2.39 2.35 2feiA1 GLN 3 HE21 0.02 -0.00 -0.07 -0.04 6.97 6.88 2feiA1 GLN 3 HE22 0.03 0.04 -0.07 -0.04 7.69 7.65 2feiA1 CYS 4 H 0.07 0.50 0.26 -0.55 8.50 8.78 2feiA1 CYS 4 HA 0.03 -0.08 0.84 -0.75 4.58 4.63 2feiA1 CYS 4 HB2 0.07 0.02 -0.13 -0.04 2.97 2.89 2feiA1 CYS 4 HB3 0.01 0.03 -0.52 -0.04 2.97 2.45 2feiA1 LYS 5 H 0.00 0.60 0.28 -0.55 8.42 8.75 2feiA1 LYS 5 HA 0.00 0.19 1.10 -0.75 4.32 4.86 2feiA1 LYS 5 HB2 0.01 -0.09 -0.12 -0.04 1.87 1.63 2feiA1 LYS 5 HB3 -0.00 0.01 0.06 -0.04 1.79 1.82 2feiA1 LYS 5 HG2 -0.01 0.16 -0.29 -0.04 1.46 1.28 2feiA1 LYS 5 HG3 0.00 0.16 -0.52 -0.04 1.46 1.06 2feiA1 LYS 5 HD2 -0.01 0.06 -0.12 -0.04 1.69 1.58 2feiA1 LYS 5 HD3 -0.00 -0.06 -0.14 -0.04 1.68 1.44 2feiA1 LYS 5 HE2 -0.02 0.03 -0.13 -0.04 2.99 2.83 2feiA1 LYS 5 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2feiA1 VAL 6 H -0.02 0.29 0.18 -0.55 8.24 8.14 2feiA1 VAL 6 HA -0.01 -0.07 0.41 -0.75 4.13 3.71 2feiA1 VAL 6 HB 0.01 0.12 -0.11 -0.04 2.12 2.10 2feiA1 VAL 6 HG13 0.11 -0.01 -0.23 -0.04 0.97 0.79 2feiA1 VAL 6 HG23 -0.11 -0.01 0.00 -0.04 0.95 0.79 2feiA1 LEU 7 H 0.02 0.19 0.07 -0.55 8.37 8.11 2feiA1 LEU 7 HA -0.06 0.16 0.71 -0.75 4.35 4.40 2feiA1 LEU 7 HB2 -0.08 -0.02 0.03 -0.04 1.64 1.53 2feiA1 LEU 7 HB3 -0.04 0.05 0.07 -0.04 1.64 1.69 2feiA1 LEU 7 HG 0.00 0.07 0.06 -0.04 1.64 1.73 2feiA1 LEU 7 HD13 0.16 -0.03 -0.11 -0.04 0.93 0.91 2feiA1 LEU 7 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 2feiA1 PHE 8 H 0.17 0.03 -0.04 -0.55 8.34 7.95 2feiA1 PHE 8 HA 0.04 0.22 0.85 -0.75 4.62 4.98 2feiA1 PHE 8 HB2 0.01 -0.02 -0.03 -0.04 3.15 3.07 2feiA1 PHE 8 HB3 0.14 0.13 0.04 -0.04 3.06 3.33 2feiA1 PHE 8 HD2 0.01 -0.09 0.02 -0.04 7.28 7.18 2feiA1 PHE 8 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.34 2feiA1 PHE 8 HZ -0.00 -0.01 0.01 -0.04 7.32 7.27 2feiA1 GLU 9 H 0.54 0.12 0.14 -0.55 8.60 8.85 2feiA1 GLU 9 HA 0.16 0.32 0.80 -0.75 4.29 4.81 2feiA1 GLU 9 HB2 0.21 -0.03 0.12 -0.04 2.09 2.35 2feiA1 GLU 9 HB3 0.12 0.07 -0.03 -0.04 1.99 2.11 2feiA1 GLU 9 HG2 0.08 -0.06 0.17 -0.04 2.34 2.48 2feiA1 GLU 9 HG3 0.10 -0.01 0.02 -0.04 2.34 2.41 2feiA1 TYR 10 H 0.09 0.50 0.26 -0.55 8.29 8.58 2feiA1 TYR 10 HA -0.21 0.17 0.93 -0.75 4.56 4.69 2feiA1 TYR 10 HB2 -1.01 0.03 -0.08 -0.04 3.06 1.96 2feiA1 TYR 10 HB3 -0.32 -0.23 0.16 -0.04 2.98 2.55 2feiA1 TYR 10 HD2 -0.41 0.02 0.08 -0.04 7.15 6.80 2feiA1 TYR 10 HE2 0.07 0.01 0.05 -0.04 6.85 6.94 2feiA1 ILE 11 H -0.39 0.17 0.09 -0.55 8.25 7.57 2feiA1 ILE 11 HA -0.27 0.24 0.96 -0.75 4.18 4.36 2feiA1 ILE 11 HB -0.08 -0.02 -0.07 -0.04 1.89 1.69 2feiA1 ILE 11 HG12 -0.07 -0.05 -0.07 -0.04 1.49 1.26 2feiA1 ILE 11 HG13 -0.14 0.22 -0.17 -0.04 1.21 1.09 2feiA1 ILE 11 HG23 -0.06 -0.02 0.09 -0.04 0.93 0.90 2feiA1 ILE 11 HD13 -0.05 -0.01 -0.02 -0.04 0.88 0.76 2feiA1 PRO 12 HA -0.33 -0.02 0.48 -0.51 4.44 4.06 2feiA1 PRO 12 HB2 -0.07 0.18 -0.15 -0.04 2.28 2.20 2feiA1 PRO 12 HB3 -0.09 0.07 -0.31 -0.04 2.02 1.64 2feiA1 PRO 12 HG2 -0.09 0.04 -0.08 -0.04 2.03 1.85 2feiA1 PRO 12 HG3 -0.06 -0.05 -0.43 -0.04 2.03 1.45 2feiA1 PRO 12 HD2 -0.17 0.09 0.17 -0.04 3.68 3.72 2feiA1 PRO 12 HD3 -0.29 0.14 -0.04 -0.04 3.65 3.42 2feiA1 GLN 13 H -0.05 -0.03 0.21 -0.55 8.47 8.06 2feiA1 GLN 13 HA -0.04 0.25 0.91 -0.75 4.36 4.72 2feiA1 GLN 13 HB2 -0.01 0.03 0.03 -0.04 2.15 2.16 2feiA1 GLN 13 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.96 2feiA1 GLN 13 HG2 -0.00 -0.03 -0.01 -0.04 2.40 2.31 2feiA1 GLN 13 HG3 -0.02 0.05 0.10 -0.04 2.39 2.48 2feiA1 GLN 13 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.94 2feiA1 GLN 13 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 2feiA1 ASN 14 H -0.03 -0.08 0.19 -0.55 8.53 8.07 2feiA1 ASN 14 HA -0.03 0.27 0.88 -0.75 4.76 5.12 2feiA1 ASN 14 HB2 -0.07 -0.02 0.10 -0.04 2.88 2.85 2feiA1 ASN 14 HB3 -0.06 -0.09 0.15 -0.04 2.79 2.74 2feiA1 ASN 14 HD21 -0.02 -0.13 0.01 -0.04 7.03 6.84 2feiA1 ASN 14 HD22 -0.02 0.08 -0.05 -0.04 7.74 7.71 2feiA1 GLU 15 H -0.04 0.16 0.18 -0.55 8.60 8.35 2feiA1 GLU 15 HA -0.03 0.20 0.44 -0.75 4.29 4.14 2feiA1 GLU 15 HB2 -0.03 0.06 0.07 -0.04 2.09 2.15 2feiA1 GLU 15 HB3 -0.03 0.04 0.13 -0.04 1.99 2.08 2feiA1 GLU 15 HG2 -0.03 0.03 0.08 -0.04 2.34 2.38 2feiA1 GLU 15 HG3 -0.05 -0.24 0.13 -0.04 2.34 2.14 2feiA1 ASP 16 H -0.06 -0.01 -0.15 -0.55 8.40 7.62 2feiA1 ASP 16 HA -0.07 0.13 0.43 -0.75 4.63 4.37 2feiA1 ASP 16 HB2 -0.13 -0.06 0.02 -0.04 2.71 2.51 2feiA1 ASP 16 HB3 -0.14 0.01 0.05 -0.04 2.70 2.58 2feiA1 GLU 17 H -0.05 0.17 -0.68 -0.55 8.60 7.49 2feiA1 GLU 17 HA 0.01 0.34 0.94 -0.75 4.29 4.83 2feiA1 GLU 17 HB2 -0.00 -0.01 0.17 -0.04 2.09 2.21 2feiA1 GLU 17 HB3 0.14 0.09 0.09 -0.04 1.99 2.26 2feiA1 GLU 17 HG2 -0.08 0.01 -0.20 -0.04 2.34 2.03 2feiA1 GLU 17 HG3 -0.02 -0.17 0.05 -0.04 2.34 2.15 2feiA1 LEU 18 H 0.11 0.59 0.28 -0.55 8.37 8.80 2feiA1 LEU 18 HA 0.07 0.21 0.73 -0.75 4.35 4.60 2feiA1 LEU 18 HB2 -0.06 -0.08 -0.09 -0.04 1.64 1.37 2feiA1 LEU 18 HB3 0.46 -0.02 -0.26 -0.04 1.64 1.78 2feiA1 LEU 18 HG 0.08 0.05 -0.03 -0.04 1.64 1.70 2feiA1 LEU 18 HD13 0.03 0.02 -0.38 -0.04 0.93 0.57 2feiA1 LEU 18 HD23 0.21 0.01 -0.17 -0.04 0.89 0.90 2feiA1 GLU 19 H 0.11 0.14 0.06 -0.55 8.60 8.37 2feiA1 GLU 19 HA 0.02 0.18 0.76 -0.75 4.29 4.49 2feiA1 GLU 19 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 2feiA1 GLU 19 HB3 0.03 -0.06 0.15 -0.04 1.99 2.07 2feiA1 GLU 19 HG2 -0.00 -0.06 -0.11 -0.04 2.34 2.13 2feiA1 GLU 19 HG3 -0.08 0.25 0.16 -0.04 2.34 2.64 2feiA1 LEU 20 H 0.14 0.20 0.06 -0.55 8.37 8.23 2feiA1 LEU 20 HA -0.02 0.07 0.54 -0.75 4.35 4.18 2feiA1 LEU 20 HB2 -0.10 -0.04 0.11 -0.04 1.64 1.56 2feiA1 LEU 20 HB3 -0.17 0.05 -0.06 -0.04 1.64 1.42 2feiA1 LEU 20 HG -0.28 -0.00 -0.23 -0.04 1.64 1.08 2feiA1 LEU 20 HD13 -0.57 0.01 -0.06 -0.04 0.93 0.26 2feiA1 LEU 20 HD23 -1.34 0.01 -0.16 -0.04 0.89 -0.64 2feiA1 LYS 21 H 0.02 0.17 0.17 -0.55 8.42 8.23 2feiA1 LYS 21 HA 0.04 0.05 0.62 -0.75 4.32 4.28 2feiA1 LYS 21 HB2 0.02 -0.04 0.06 -0.04 1.87 1.87 2feiA1 LYS 21 HB3 0.02 0.07 -0.02 -0.04 1.79 1.83 2feiA1 LYS 21 HG2 0.03 0.01 -0.02 -0.04 1.46 1.43 2feiA1 LYS 21 HG3 0.03 0.05 -0.10 -0.04 1.46 1.41 2feiA1 LYS 21 HD2 0.04 -0.01 0.04 -0.04 1.69 1.72 2feiA1 LYS 21 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 2feiA1 LYS 21 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 2feiA1 LYS 21 HE3 0.03 -0.03 0.02 -0.04 2.99 2.96 2feiA1 VAL 22 H 0.05 0.07 0.03 -0.55 8.24 7.83 2feiA1 VAL 22 HA 0.02 0.14 0.13 -0.75 4.13 3.66 2feiA1 VAL 22 HB 0.05 -0.14 -0.37 -0.04 2.12 1.61 2feiA1 VAL 22 HG13 -0.00 -0.02 -0.01 -0.04 0.97 0.91 2feiA1 VAL 22 HG23 -0.12 0.00 -0.25 -0.04 0.95 0.54 2feiA1 GLY 23 H -0.01 0.51 0.14 -0.55 8.43 8.52 2feiA1 GLY 23 HA2 -0.02 0.04 0.30 -0.51 4.01 3.82 2feiA1 GLY 23 HA3 -0.02 0.10 0.58 -0.51 4.01 4.16 2feiA1 ASP 24 H 0.00 0.32 -0.42 -0.55 8.40 7.75 2feiA1 ASP 24 HA 0.01 0.09 0.61 -0.75 4.63 4.59 2feiA1 ASP 24 HB2 0.01 0.21 0.05 -0.04 2.71 2.94 2feiA1 ASP 24 HB3 0.02 -0.01 -0.10 -0.04 2.70 2.57 2feiA1 ILE 25 H 0.02 0.15 0.17 -0.55 8.25 8.04 2feiA1 ILE 25 HA 0.02 0.13 0.78 -0.75 4.18 4.36 2feiA1 ILE 25 HB 0.03 0.01 0.12 -0.04 1.89 2.01 2feiA1 ILE 25 HG12 0.01 0.02 0.03 -0.04 1.49 1.52 2feiA1 ILE 25 HG13 0.02 -0.00 -0.01 -0.04 1.21 1.17 2feiA1 ILE 25 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.79 2feiA1 ILE 25 HD13 0.01 0.00 -0.21 -0.04 0.88 0.64 2feiA1 ILE 26 H 0.05 0.42 0.26 -0.55 8.25 8.42 2feiA1 ILE 26 HA 0.08 0.31 0.95 -0.75 4.18 4.76 2feiA1 ILE 26 HB 0.11 0.02 0.03 -0.04 1.89 2.01 2feiA1 ILE 26 HG12 0.09 0.04 -0.33 -0.04 1.49 1.24 2feiA1 ILE 26 HG13 0.03 0.04 -0.38 -0.04 1.21 0.87 2feiA1 ILE 26 HG23 0.23 0.02 -0.30 -0.04 0.93 0.84 2feiA1 ILE 26 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 2feiA1 ASP 27 H 0.08 0.44 0.24 -0.55 8.40 8.61 2feiA1 ASP 27 HA 0.07 0.11 0.78 -0.75 4.63 4.84 2feiA1 ASP 27 HB2 0.05 0.00 0.16 -0.04 2.71 2.89 2feiA1 ASP 27 HB3 0.05 -0.04 0.09 -0.04 2.70 2.76 2feiA1 ILE 28 H 0.10 0.28 0.25 -0.55 8.25 8.33 2feiA1 ILE 28 HA 0.12 0.05 0.72 -0.75 4.18 4.32 2feiA1 ILE 28 HB 0.08 -0.09 -0.06 -0.04 1.89 1.78 2feiA1 ILE 28 HG12 0.13 0.01 -0.04 -0.04 1.49 1.55 2feiA1 ILE 28 HG13 0.06 0.28 0.05 -0.04 1.21 1.56 2feiA1 ILE 28 HG23 0.36 -0.02 -0.07 -0.04 0.93 1.16 2feiA1 ILE 28 HD13 0.27 -0.05 -0.13 -0.04 0.88 0.92 2feiA1 ASN 29 H 0.01 0.05 0.13 -0.55 8.53 8.17 2feiA1 ASN 29 HA -0.01 0.32 0.87 -0.75 4.76 5.19 2feiA1 ASN 29 HB2 -0.01 -0.07 0.09 -0.04 2.88 2.85 2feiA1 ASN 29 HB3 -0.03 -0.03 -0.05 -0.04 2.79 2.65 2feiA1 ASN 29 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.88 2feiA1 ASN 29 HD22 0.00 0.00 -0.05 -0.04 7.74 7.65 2feiA1 GLU 30 H -0.09 0.09 0.14 -0.55 8.60 8.20 2feiA1 GLU 30 HA -0.21 0.12 0.49 -0.75 4.29 3.95 2feiA1 GLU 30 HB2 -0.08 -0.06 -0.25 -0.04 2.09 1.66 2feiA1 GLU 30 HB3 -0.12 -0.01 -0.17 -0.04 1.99 1.65 2feiA1 GLU 30 HG2 -0.10 -0.03 0.01 -0.04 2.34 2.18 2feiA1 GLU 30 HG3 -0.10 0.22 0.23 -0.04 2.34 2.65 2feiA1 GLU 31 H -0.42 0.21 0.07 -0.55 8.60 7.92 2feiA1 GLU 31 HA -0.68 -0.05 0.85 -0.75 4.29 3.65 2feiA1 GLU 31 HB2 -0.97 0.20 -0.01 -0.04 2.09 1.27 2feiA1 GLU 31 HB3 -2.39 0.00 0.04 -0.04 1.99 -0.40 2feiA1 GLU 31 HG2 -0.32 -0.01 0.16 -0.04 2.34 2.12 2feiA1 GLU 31 HG3 -0.28 0.02 -0.03 -0.04 2.34 2.01 2feiA1 VAL 32 H -0.11 0.12 0.25 -0.55 8.24 7.96 2feiA1 VAL 32 HA -0.04 0.05 0.37 -0.75 4.13 3.76 2feiA1 VAL 32 HB 0.10 0.03 0.04 -0.04 2.12 2.25 2feiA1 VAL 32 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 2feiA1 VAL 32 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.89 2feiA1 GLU 33 H 0.14 0.53 0.07 -0.55 8.60 8.80 2feiA1 GLU 33 HA 0.11 0.22 0.69 -0.75 4.29 4.56 2feiA1 GLU 33 HB2 0.41 -0.14 0.08 -0.04 2.09 2.40 2feiA1 GLU 33 HB3 0.22 -0.14 0.18 -0.04 1.99 2.21 2feiA1 GLU 33 HG2 0.14 0.29 -0.06 -0.04 2.34 2.67 2feiA1 GLU 33 HG3 0.23 -0.04 -0.32 -0.04 2.34 2.17 2feiA1 GLU 34 H 0.13 0.16 0.14 -0.55 8.60 8.48 2feiA1 GLU 34 HA 0.29 0.16 0.42 -0.75 4.29 4.41 2feiA1 GLU 34 HB2 0.08 -0.01 0.14 -0.04 2.09 2.26 2feiA1 GLU 34 HB3 0.03 0.01 -0.03 -0.04 1.99 1.96 2feiA1 GLU 34 HG2 0.05 0.01 0.01 -0.04 2.34 2.36 2feiA1 GLU 34 HG3 0.14 0.04 0.07 -0.04 2.34 2.55 2feiA1 GLY 35 H 0.01 -0.04 -0.14 -0.55 8.43 7.71 2feiA1 GLY 35 HA2 -0.24 0.21 0.82 -0.51 4.01 4.30 2feiA1 GLY 35 HA3 -0.50 0.03 0.26 -0.51 4.01 3.29 2feiA1 TRP 36 H 0.09 -0.05 -0.10 -0.55 7.97 7.36 2feiA1 TRP 36 HA 0.19 0.21 0.76 -0.75 4.62 5.02 2feiA1 TRP 36 HB2 0.10 -0.03 0.06 -0.04 3.23 3.31 2feiA1 TRP 36 HB3 0.09 0.06 -0.05 -0.04 3.23 3.29 2feiA1 TRP 36 HD1 0.07 -0.01 -0.01 -0.04 7.22 7.23 2feiA1 TRP 36 HE1 0.05 0.04 -0.04 -0.04 10.20 10.21 2feiA1 TRP 36 HE3 0.11 -0.01 -0.30 -0.04 7.59 7.34 2feiA1 TRP 36 HZ2 0.05 0.03 -0.04 -0.04 7.44 7.44 2feiA1 TRP 36 HZ3 0.12 0.02 -0.03 -0.04 7.13 7.20 2feiA1 TRP 36 HH2 0.09 0.03 -0.02 -0.04 7.19 7.24 2feiA1 TRP 37 H 0.56 0.63 0.30 -0.55 7.97 8.91 2feiA1 TRP 37 HA 0.12 0.04 1.04 -0.75 4.62 5.06 2feiA1 TRP 37 HB2 0.22 0.04 0.00 -0.04 3.23 3.45 2feiA1 TRP 37 HB3 0.18 0.10 0.01 -0.04 3.23 3.49 2feiA1 TRP 37 HD1 0.07 -0.09 -0.92 -0.04 7.22 6.25 2feiA1 TRP 37 HE1 0.02 0.05 -0.05 -0.04 10.20 10.18 2feiA1 TRP 37 HE3 0.09 0.03 -0.08 -0.04 7.59 7.59 2feiA1 TRP 37 HZ2 0.01 -0.00 -0.04 -0.04 7.44 7.37 2feiA1 TRP 37 HZ3 0.04 0.00 -0.10 -0.04 7.13 7.03 2feiA1 TRP 37 HH2 0.02 -0.00 -0.06 -0.04 7.19 7.10 2feiA1 SER 38 H 0.09 0.20 0.30 -0.55 8.46 8.51 2feiA1 SER 38 HA -0.12 0.31 1.15 -0.75 4.49 5.08 2feiA1 SER 38 HB2 -0.03 0.09 0.23 -0.04 3.95 4.20 2feiA1 SER 38 HB3 -0.04 0.04 0.20 -0.04 3.93 4.09 2feiA1 GLY 39 H -0.05 0.40 0.35 -0.55 8.43 8.58 2feiA1 GLY 39 HA2 0.14 0.22 0.53 -0.51 4.01 4.39 2feiA1 GLY 39 HA3 0.32 -0.00 0.17 -0.51 4.01 3.99 2feiA1 THR 40 H 0.13 0.29 0.10 -0.55 8.28 8.25 2feiA1 THR 40 HA 0.08 0.21 0.90 -0.75 4.39 4.81 2feiA1 THR 40 HB 0.05 0.04 0.11 -0.04 4.32 4.48 2feiA1 THR 40 HG23 0.03 0.04 -0.22 -0.04 1.22 1.04 2feiA1 LEU 41 H 0.09 0.19 0.10 -0.55 8.37 8.20 2feiA1 LEU 41 HA 0.07 0.24 0.67 -0.75 4.35 4.58 2feiA1 LEU 41 HB2 0.09 -0.01 0.16 -0.04 1.64 1.84 2feiA1 LEU 41 HB3 0.06 -0.06 0.15 -0.04 1.64 1.74 2feiA1 LEU 41 HG 0.07 0.10 -0.07 -0.04 1.64 1.70 2feiA1 LEU 41 HD13 0.09 -0.02 -0.02 -0.04 0.93 0.94 2feiA1 LEU 41 HD23 0.04 0.00 -0.01 -0.04 0.89 0.88 2feiA1 ASN 42 H 0.04 -0.07 0.14 -0.55 8.53 8.10 2feiA1 ASN 42 HA 0.03 0.31 0.98 -0.75 4.76 5.32 2feiA1 ASN 42 HB2 0.03 -0.13 0.19 -0.04 2.88 2.93 2feiA1 ASN 42 HB3 0.02 0.06 0.04 -0.04 2.79 2.88 2feiA1 ASN 42 HD21 0.02 -0.00 0.01 -0.04 7.03 7.01 2feiA1 ASN 42 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 2feiA1 ASN 43 H 0.02 0.05 0.16 -0.55 8.53 8.22 2feiA1 ASN 43 HA 0.02 0.26 0.75 -0.75 4.76 5.04 2feiA1 ASN 43 HB2 0.01 0.03 0.19 -0.04 2.88 3.07 2feiA1 ASN 43 HB3 0.01 0.07 -0.09 -0.04 2.79 2.74 2feiA1 ASN 43 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2feiA1 ASN 43 HD22 0.01 -0.00 -0.05 -0.04 7.74 7.66 2feiA1 LYS 44 H 0.03 -0.01 0.09 -0.55 8.42 7.97 2feiA1 LYS 44 HA 0.01 0.25 0.97 -0.75 4.32 4.80 2feiA1 LYS 44 HB2 0.03 -0.12 0.08 -0.04 1.87 1.82 2feiA1 LYS 44 HB3 0.02 0.11 0.03 -0.04 1.79 1.91 2feiA1 LYS 44 HG2 0.01 0.11 0.00 -0.04 1.46 1.54 2feiA1 LYS 44 HG3 0.02 -0.13 -0.34 -0.04 1.46 0.97 2feiA1 LYS 44 HD2 0.02 0.03 -0.02 -0.04 1.69 1.67 2feiA1 LYS 44 HD3 0.03 -0.06 0.00 -0.04 1.68 1.60 2feiA1 LYS 44 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 2feiA1 LYS 44 HE3 0.02 0.03 -0.00 -0.04 2.99 2.99 2feiA1 LEU 45 H -0.00 0.22 0.19 -0.55 8.37 8.23 2feiA1 LEU 45 HA -0.00 0.30 1.10 -0.75 4.35 4.99 2feiA1 LEU 45 HB2 -0.01 -0.04 -0.00 -0.04 1.64 1.55 2feiA1 LEU 45 HB3 -0.03 0.00 -0.00 -0.04 1.64 1.57 2feiA1 LEU 45 HG 0.00 0.08 0.04 -0.04 1.64 1.71 2feiA1 LEU 45 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2feiA1 LEU 45 HD23 -0.04 0.01 0.12 -0.04 0.89 0.94 2feiA1 GLY 46 H -0.09 0.37 0.31 -0.55 8.43 8.47 2feiA1 GLY 46 HA2 -0.10 0.13 0.48 -0.51 4.01 4.01 2feiA1 GLY 46 HA3 -0.12 0.03 0.28 -0.51 4.01 3.69 2feiA1 LEU 47 H -0.20 0.44 0.32 -0.55 8.37 8.38 2feiA1 LEU 47 HA -0.53 0.34 1.11 -0.75 4.35 4.51 2feiA1 LEU 47 HB2 -0.10 -0.01 0.02 -0.04 1.64 1.51 2feiA1 LEU 47 HB3 0.02 -0.02 0.04 -0.04 1.64 1.64 2feiA1 LEU 47 HG -0.12 0.01 -0.50 -0.04 1.64 0.98 2feiA1 LEU 47 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.79 2feiA1 LEU 47 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 2feiA1 PHE 48 H 0.09 0.55 0.34 -0.55 8.34 8.76 2feiA1 PHE 48 HA 0.35 0.06 0.54 -0.75 4.62 4.81 2feiA1 PHE 48 HB2 -0.10 0.05 -0.01 -0.04 3.15 3.05 2feiA1 PHE 48 HB3 0.24 0.13 0.13 -0.04 3.06 3.52 2feiA1 PHE 48 HD2 0.15 0.02 -0.26 -0.04 7.28 7.16 2feiA1 PHE 48 HE2 0.14 0.00 -0.38 -0.04 7.38 7.10 2feiA1 PHE 48 HZ 0.10 -0.03 -0.30 -0.04 7.32 7.04 2feiA1 PRO 49 HA -0.17 0.24 0.54 -0.51 4.44 4.54 2feiA1 PRO 49 HB2 0.07 -0.05 0.12 -0.04 2.28 2.38 2feiA1 PRO 49 HB3 -0.21 0.05 0.13 -0.04 2.02 1.96 2feiA1 PRO 49 HG2 -0.13 0.07 0.10 -0.04 2.03 2.03 2feiA1 PRO 49 HG3 0.24 0.04 0.09 -0.04 2.03 2.36 2feiA1 PRO 49 HD2 -0.72 0.12 0.20 -0.04 3.68 3.23 2feiA1 PRO 49 HD3 0.45 0.12 0.22 -0.04 3.65 4.40 2feiA1 SER 50 H -0.18 0.92 0.43 -0.55 8.46 9.09 2feiA1 SER 50 HA -0.28 0.04 0.36 -0.75 4.49 3.85 2feiA1 SER 50 HB2 -0.56 0.04 -0.03 -0.04 3.95 3.36 2feiA1 SER 50 HB3 -1.45 -0.02 0.02 -0.04 3.93 2.44 2feiA1 ASN 51 H -0.20 -0.01 -0.34 -0.55 8.53 7.43 2feiA1 ASN 51 HA -0.22 0.10 0.35 -0.75 4.76 4.24 2feiA1 ASN 51 HB2 -0.20 -0.09 0.08 -0.04 2.88 2.64 2feiA1 ASN 51 HB3 -0.25 0.02 -0.09 -0.04 2.79 2.43 2feiA1 ASN 51 HD21 -0.26 0.00 -0.03 -0.04 7.03 6.69 2feiA1 ASN 51 HD22 -0.17 -0.01 0.02 -0.04 7.74 7.54 2feiA1 PHE 52 H 0.03 0.21 -0.53 -0.55 8.34 7.50 2feiA1 PHE 52 HA -0.12 0.06 0.47 -0.75 4.62 4.28 2feiA1 PHE 52 HB2 -0.30 0.18 0.12 -0.04 3.15 3.11 2feiA1 PHE 52 HB3 -0.18 -0.04 -0.00 -0.04 3.06 2.79 2feiA1 PHE 52 HD2 -0.19 -0.02 -0.14 -0.04 7.28 6.90 2feiA1 PHE 52 HE2 -0.03 0.14 0.00 -0.04 7.38 7.45 2feiA1 PHE 52 HZ 0.16 -0.01 0.03 -0.04 7.32 7.46 2feiA1 VAL 53 H -0.04 0.06 -0.03 -0.55 8.24 7.68 2feiA1 VAL 53 HA -0.06 -0.14 0.22 -0.75 4.13 3.40 2feiA1 VAL 53 HB -0.06 -0.01 -0.27 -0.04 2.12 1.74 2feiA1 VAL 53 HG13 -0.22 -0.01 -0.09 -0.04 0.97 0.62 2feiA1 VAL 53 HG23 -0.18 0.05 -0.17 -0.04 0.95 0.61 2feiA1 LYS 54 H -0.04 0.03 -0.73 -0.55 8.42 7.13 2feiA1 LYS 54 HA -0.06 0.21 1.02 -0.75 4.32 4.74 2feiA1 LYS 54 HB2 -0.03 -0.31 0.11 -0.04 1.87 1.60 2feiA1 LYS 54 HB3 -0.03 0.13 0.12 -0.04 1.79 1.97 2feiA1 LYS 54 HG2 -0.05 0.06 0.13 -0.04 1.46 1.56 2feiA1 LYS 54 HG3 -0.03 -0.09 0.04 -0.04 1.46 1.34 2feiA1 LYS 54 HD2 -0.03 0.10 -0.10 -0.04 1.69 1.62 2feiA1 LYS 54 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 2feiA1 LYS 54 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 2feiA1 LYS 54 HE3 -0.03 -0.05 0.02 -0.04 2.99 2.88 2feiA1 GLU 55 H -0.05 0.20 0.08 -0.55 8.60 8.28 2feiA1 GLU 55 HA 0.01 -0.07 0.54 -0.75 4.29 4.01 2feiA1 GLU 55 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 2feiA1 GLU 55 HB3 -0.02 0.04 0.07 -0.04 1.99 2.04 2feiA1 GLU 55 HG2 0.02 0.05 -0.23 -0.04 2.34 2.14 2feiA1 GLU 55 HG3 0.04 0.02 0.07 -0.04 2.34 2.43 2feiA1 LEU 56 H 0.02 0.17 0.33 -0.55 8.37 8.34 2feiA1 LEU 56 HA 0.00 0.23 0.85 -0.75 4.35 4.68 2feiA1 LEU 56 HB2 0.02 -0.05 0.14 -0.04 1.64 1.71 2feiA1 LEU 56 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 2feiA1 LEU 56 HG 0.00 0.07 -0.04 -0.04 1.64 1.63 2feiA1 LEU 56 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 2feiA1 LEU 56 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2feiA1 GLU 57 H 0.02 0.08 0.15 -0.55 8.60 8.30 2feiA1 GLU 57 HA 0.02 -0.04 0.45 -0.75 4.29 3.96 2feiA1 GLU 57 HB2 0.01 0.26 -0.14 -0.04 2.09 2.18 2feiA1 GLU 57 HB3 0.01 -0.01 0.02 -0.04 1.99 1.96 2feiA1 GLU 57 HG2 0.03 -0.02 0.07 -0.04 2.34 2.38 2feiA1 GLU 57 HG3 0.03 -0.06 -0.12 -0.04 2.34 2.15 2feiA1 LEU 58 H 0.01 0.19 0.14 -0.55 8.37 8.16 2feiA1 LEU 58 HA -0.00 0.20 0.81 -0.75 4.35 4.61 2feiA1 LEU 58 HB2 0.02 0.00 -0.07 -0.04 1.64 1.55 2feiA1 LEU 58 HB3 0.03 -0.09 -0.02 -0.04 1.64 1.52 2feiA1 LEU 58 HG 0.01 0.02 -0.91 -0.04 1.64 0.73 2feiA1 LEU 58 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.78 2feiA1 LEU 58 HD23 0.03 0.03 -0.03 -0.04 0.89 0.87 2feiA1 GLU 59 H -0.06 0.14 0.12 -0.55 8.60 8.26 2feiA1 GLU 59 HA -0.08 0.16 0.56 -0.75 4.29 4.18 2feiA1 GLU 59 HB2 -0.14 0.03 0.09 -0.04 2.09 2.04 2feiA1 GLU 59 HB3 -0.39 -0.07 0.15 -0.04 1.99 1.63 2feiA1 GLU 59 HG2 -0.24 0.04 -0.19 -0.04 2.34 1.91 2feiA1 GLU 59 HG3 -0.12 0.02 0.02 -0.04 2.34 2.21 2feiA1 HIS 60 H -0.18 0.05 -0.02 -0.55 8.41 7.72 2feiA1 HIS 60 HA 0.00 0.15 0.27 -0.75 4.63 4.30 2feiA1 HIS 60 HB2 0.00 0.01 0.05 -0.04 3.26 3.28 2feiA1 HIS 60 HB3 0.00 0.05 0.05 -0.04 3.20 3.26 2feiA1 HIS 60 HD2 0.00 0.00 0.04 -0.04 6.97 6.97 2feiA1 HIS 60 HE1 0.00 0.02 -0.01 -0.04 7.75 7.71