============================================================================= 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 1.886 -11.656 7.331 -99.200 -91.000 TYR 10 0.840 -0.160 -8.793 -3.464 -99.200 -91.000 TRP 36 1.040 -9.398 -5.179 -5.273 -99.200 -91.000 TRP6 36 1.020 -7.628 -6.713 -5.562 -99.200 -91.000 TRP 37 1.040 -8.154 1.412 0.364 -99.200 -91.000 TRP6 37 1.020 -7.443 2.821 2.118 -99.200 -91.000 PHE 48 1.000 -0.655 -1.611 -3.162 -99.200 -91.000 PHE 52 1.000 -1.463 -8.927 1.542 -99.200 -91.000 HIS 60 0.900 -6.876 7.860 22.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2feiA20 MET 1 HA 0.02 -0.03 0.20 -0.75 4.52 3.95 2feiA20 MET 1 HB2 0.01 -0.09 0.10 -0.04 2.15 2.13 2feiA20 MET 1 HB3 0.01 -0.00 -0.01 -0.04 2.03 1.99 2feiA20 MET 1 HG2 0.01 -0.00 0.04 -0.04 2.63 2.64 2feiA20 MET 1 HG3 0.01 0.00 0.04 -0.04 2.56 2.57 2feiA20 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 2feiA20 ARG 2 H 0.02 0.17 0.08 -0.55 8.46 8.18 2feiA20 ARG 2 HA 0.04 0.13 0.88 -0.75 4.34 4.64 2feiA20 ARG 2 HB2 0.03 -0.02 0.04 -0.04 1.90 1.92 2feiA20 ARG 2 HB3 0.03 0.02 0.20 -0.04 1.80 2.01 2feiA20 ARG 2 HG2 0.09 0.04 -0.11 -0.04 1.67 1.65 2feiA20 ARG 2 HG3 0.07 -0.01 -0.01 -0.04 1.67 1.67 2feiA20 ARG 2 HD2 0.08 -0.04 -0.06 -0.04 3.22 3.16 2feiA20 ARG 2 HD3 0.16 -0.02 -0.08 -0.04 3.22 3.24 2feiA20 GLN 3 H 0.05 0.27 0.19 -0.55 8.47 8.44 2feiA20 GLN 3 HA 0.07 0.19 0.91 -0.75 4.36 4.78 2feiA20 GLN 3 HB2 0.04 -0.01 -0.08 -0.04 2.15 2.06 2feiA20 GLN 3 HB3 0.05 -0.03 -0.09 -0.04 2.02 1.90 2feiA20 GLN 3 HG2 0.04 0.01 -0.24 -0.04 2.40 2.17 2feiA20 GLN 3 HG3 0.04 -0.08 -0.85 -0.04 2.39 1.46 2feiA20 GLN 3 HE21 0.02 0.09 -0.15 -0.04 6.97 6.89 2feiA20 GLN 3 HE22 0.02 -0.04 -0.08 -0.04 7.69 7.55 2feiA20 CYS 4 H 0.07 0.51 0.30 -0.55 8.50 8.84 2feiA20 CYS 4 HA 0.03 0.06 0.87 -0.75 4.58 4.79 2feiA20 CYS 4 HB2 0.07 -0.05 -0.14 -0.04 2.97 2.81 2feiA20 CYS 4 HB3 0.02 0.14 -0.42 -0.04 2.97 2.67 2feiA20 LYS 5 H 0.00 0.47 0.30 -0.55 8.42 8.64 2feiA20 LYS 5 HA 0.00 0.26 1.20 -0.75 4.32 5.03 2feiA20 LYS 5 HB2 -0.00 0.05 -0.51 -0.04 1.87 1.37 2feiA20 LYS 5 HB3 0.01 -0.11 -0.37 -0.04 1.79 1.28 2feiA20 LYS 5 HG2 0.00 -0.05 -0.07 -0.04 1.46 1.31 2feiA20 LYS 5 HG3 -0.01 0.05 0.10 -0.04 1.46 1.57 2feiA20 LYS 5 HD2 -0.02 0.01 -0.19 -0.04 1.69 1.45 2feiA20 LYS 5 HD3 -0.01 0.04 -0.16 -0.04 1.68 1.51 2feiA20 LYS 5 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.84 2feiA20 LYS 5 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2feiA20 VAL 6 H -0.02 0.35 0.20 -0.55 8.24 8.21 2feiA20 VAL 6 HA -0.01 -0.06 0.37 -0.75 4.13 3.67 2feiA20 VAL 6 HB 0.01 0.14 -0.21 -0.04 2.12 2.02 2feiA20 VAL 6 HG13 0.13 0.06 -0.27 -0.04 0.97 0.85 2feiA20 VAL 6 HG23 -0.13 -0.03 -0.01 -0.04 0.95 0.74 2feiA20 LEU 7 H 0.02 0.20 0.06 -0.55 8.37 8.10 2feiA20 LEU 7 HA -0.07 0.12 0.73 -0.75 4.35 4.38 2feiA20 LEU 7 HB2 -0.18 -0.01 0.07 -0.04 1.64 1.48 2feiA20 LEU 7 HB3 -0.08 0.05 0.06 -0.04 1.64 1.63 2feiA20 LEU 7 HG -0.01 0.04 0.06 -0.04 1.64 1.70 2feiA20 LEU 7 HD13 -0.10 -0.03 -0.21 -0.04 0.93 0.54 2feiA20 LEU 7 HD23 -0.06 0.01 0.01 -0.04 0.89 0.81 2feiA20 PHE 8 H 0.19 -0.01 -0.07 -0.55 8.34 7.91 2feiA20 PHE 8 HA 0.06 0.21 0.88 -0.75 4.62 5.02 2feiA20 PHE 8 HB2 0.09 -0.02 0.03 -0.04 3.15 3.21 2feiA20 PHE 8 HB3 0.30 0.14 0.08 -0.04 3.06 3.54 2feiA20 PHE 8 HD2 -0.01 -0.05 0.05 -0.04 7.28 7.24 2feiA20 PHE 8 HE2 -0.02 -0.00 0.00 -0.04 7.38 7.32 2feiA20 PHE 8 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 2feiA20 GLU 9 H 0.50 0.09 0.14 -0.55 8.60 8.78 2feiA20 GLU 9 HA 0.12 0.45 0.88 -0.75 4.29 4.99 2feiA20 GLU 9 HB2 0.16 -0.02 0.06 -0.04 2.09 2.24 2feiA20 GLU 9 HB3 0.08 0.01 0.11 -0.04 1.99 2.15 2feiA20 GLU 9 HG2 0.14 -0.07 -0.13 -0.04 2.34 2.24 2feiA20 GLU 9 HG3 0.12 0.02 0.02 -0.04 2.34 2.46 2feiA20 TYR 10 H 0.05 0.31 0.18 -0.55 8.29 8.28 2feiA20 TYR 10 HA -0.21 0.09 0.63 -0.75 4.56 4.32 2feiA20 TYR 10 HB2 -0.84 0.10 -0.20 -0.04 3.06 2.08 2feiA20 TYR 10 HB3 -0.26 -0.26 0.06 -0.04 2.98 2.49 2feiA20 TYR 10 HD2 -0.33 0.08 0.03 -0.04 7.15 6.88 2feiA20 TYR 10 HE2 0.07 -0.01 -0.00 -0.04 6.85 6.87 2feiA20 ILE 11 H -0.77 0.17 0.09 -0.55 8.25 7.19 2feiA20 ILE 11 HA -0.20 0.23 0.97 -0.75 4.18 4.42 2feiA20 ILE 11 HB -0.24 -0.03 0.15 -0.04 1.89 1.73 2feiA20 ILE 11 HG12 -0.07 0.03 -0.05 -0.04 1.49 1.36 2feiA20 ILE 11 HG13 -0.10 0.03 -0.33 -0.04 1.21 0.78 2feiA20 ILE 11 HG23 -0.10 0.05 -0.06 -0.04 0.93 0.78 2feiA20 ILE 11 HD13 -0.08 -0.00 -0.06 -0.04 0.88 0.69 2feiA20 PRO 12 HA -0.04 0.01 0.37 -0.51 4.44 4.27 2feiA20 PRO 12 HB2 0.03 0.05 -0.07 -0.04 2.28 2.24 2feiA20 PRO 12 HB3 0.11 0.06 -0.38 -0.04 2.02 1.77 2feiA20 PRO 12 HG2 -0.01 0.02 0.01 -0.04 2.03 2.00 2feiA20 PRO 12 HG3 0.04 0.01 -0.16 -0.04 2.03 1.88 2feiA20 PRO 12 HD2 -0.08 0.09 0.22 -0.04 3.68 3.87 2feiA20 PRO 12 HD3 -0.03 0.14 -0.03 -0.04 3.65 3.69 2feiA20 GLN 13 H 0.03 0.09 0.14 -0.55 8.47 8.18 2feiA20 GLN 13 HA -0.02 0.22 0.76 -0.75 4.36 4.57 2feiA20 GLN 13 HB2 -0.00 0.01 -0.02 -0.04 2.15 2.10 2feiA20 GLN 13 HB3 0.01 -0.03 0.18 -0.04 2.02 2.14 2feiA20 GLN 13 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 2feiA20 GLN 13 HG3 -0.01 -0.01 0.10 -0.04 2.39 2.42 2feiA20 GLN 13 HE21 -0.03 -0.06 0.00 -0.04 6.97 6.85 2feiA20 GLN 13 HE22 -0.05 -0.02 -0.04 -0.04 7.69 7.53 2feiA20 ASN 14 H 0.01 0.25 0.07 -0.55 8.53 8.32 2feiA20 ASN 14 HA -0.01 0.16 0.55 -0.75 4.76 4.71 2feiA20 ASN 14 HB2 0.01 -0.03 -0.24 -0.04 2.88 2.57 2feiA20 ASN 14 HB3 -0.02 -0.18 -0.04 -0.04 2.79 2.51 2feiA20 ASN 14 HD21 0.00 0.05 -0.19 -0.04 7.03 6.85 2feiA20 ASN 14 HD22 -0.01 -0.04 0.06 -0.04 7.74 7.71 2feiA20 GLU 15 H -0.01 0.18 0.16 -0.55 8.60 8.38 2feiA20 GLU 15 HA -0.01 0.16 0.50 -0.75 4.29 4.19 2feiA20 GLU 15 HB2 -0.02 -0.04 0.16 -0.04 2.09 2.15 2feiA20 GLU 15 HB3 -0.02 0.06 0.03 -0.04 1.99 2.02 2feiA20 GLU 15 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 2feiA20 GLU 15 HG3 -0.01 0.00 0.06 -0.04 2.34 2.35 2feiA20 ASP 16 H -0.03 0.01 -0.19 -0.55 8.40 7.64 2feiA20 ASP 16 HA -0.04 0.29 0.75 -0.75 4.63 4.87 2feiA20 ASP 16 HB2 -0.06 -0.04 0.08 -0.04 2.71 2.65 2feiA20 ASP 16 HB3 -0.07 -0.03 0.20 -0.04 2.70 2.76 2feiA20 GLU 17 H 0.00 0.40 -0.68 -0.55 8.60 7.78 2feiA20 GLU 17 HA 0.02 0.31 1.09 -0.75 4.29 4.96 2feiA20 GLU 17 HB2 0.05 -0.09 0.07 -0.04 2.09 2.07 2feiA20 GLU 17 HB3 0.13 -0.03 0.04 -0.04 1.99 2.09 2feiA20 GLU 17 HG2 0.16 -0.15 0.01 -0.04 2.34 2.32 2feiA20 GLU 17 HG3 0.29 0.17 0.15 -0.04 2.34 2.91 2feiA20 LEU 18 H 0.07 0.23 0.08 -0.55 8.37 8.20 2feiA20 LEU 18 HA 0.11 0.22 0.73 -0.75 4.35 4.65 2feiA20 LEU 18 HB2 -0.01 -0.05 -0.17 -0.04 1.64 1.36 2feiA20 LEU 18 HB3 0.46 -0.02 -0.24 -0.04 1.64 1.80 2feiA20 LEU 18 HG 0.18 -0.02 -0.07 -0.04 1.64 1.68 2feiA20 LEU 18 HD13 0.06 0.03 -0.11 -0.04 0.93 0.86 2feiA20 LEU 18 HD23 0.23 0.00 -0.24 -0.04 0.89 0.84 2feiA20 GLU 19 H 0.14 0.18 0.06 -0.55 8.60 8.43 2feiA20 GLU 19 HA 0.18 0.16 0.74 -0.75 4.29 4.61 2feiA20 GLU 19 HB2 0.06 0.00 0.08 -0.04 2.09 2.19 2feiA20 GLU 19 HB3 0.07 -0.03 0.15 -0.04 1.99 2.13 2feiA20 GLU 19 HG2 0.04 -0.04 -0.11 -0.04 2.34 2.19 2feiA20 GLU 19 HG3 0.01 0.18 0.18 -0.04 2.34 2.67 2feiA20 LEU 20 H 0.17 0.19 0.01 -0.55 8.37 8.19 2feiA20 LEU 20 HA -0.01 0.06 0.42 -0.75 4.35 4.06 2feiA20 LEU 20 HB2 -0.17 -0.03 -0.01 -0.04 1.64 1.40 2feiA20 LEU 20 HB3 -0.14 0.04 -0.11 -0.04 1.64 1.40 2feiA20 LEU 20 HG -0.64 -0.05 -0.09 -0.04 1.64 0.82 2feiA20 LEU 20 HD13 -0.71 0.01 -0.22 -0.04 0.93 -0.04 2feiA20 LEU 20 HD23 -0.19 -0.00 -0.13 -0.04 0.89 0.52 2feiA20 LYS 21 H 0.03 0.20 0.20 -0.55 8.42 8.30 2feiA20 LYS 21 HA 0.04 0.05 0.72 -0.75 4.32 4.38 2feiA20 LYS 21 HB2 0.03 -0.00 0.13 -0.04 1.87 1.99 2feiA20 LYS 21 HB3 0.03 0.09 -0.08 -0.04 1.79 1.78 2feiA20 LYS 21 HG2 0.03 0.00 -0.01 -0.04 1.46 1.44 2feiA20 LYS 21 HG3 0.04 -0.02 -0.12 -0.04 1.46 1.32 2feiA20 LYS 21 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 2feiA20 LYS 21 HD3 0.04 0.02 0.02 -0.04 1.68 1.72 2feiA20 LYS 21 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 2feiA20 LYS 21 HE3 0.02 0.01 -0.02 -0.04 2.99 2.97 2feiA20 VAL 22 H 0.05 0.05 -0.01 -0.55 8.24 7.78 2feiA20 VAL 22 HA 0.02 0.17 0.06 -0.75 4.13 3.63 2feiA20 VAL 22 HB 0.04 -0.07 -0.22 -0.04 2.12 1.82 2feiA20 VAL 22 HG13 0.02 -0.04 -0.01 -0.04 0.97 0.90 2feiA20 VAL 22 HG23 -0.06 -0.00 -0.06 -0.04 0.95 0.79 2feiA20 GLY 23 H -0.01 0.65 0.22 -0.55 8.43 8.75 2feiA20 GLY 23 HA2 -0.01 -0.01 0.30 -0.51 4.01 3.78 2feiA20 GLY 23 HA3 -0.00 0.09 0.60 -0.51 4.01 4.18 2feiA20 ASP 24 H 0.01 0.53 -0.23 -0.55 8.40 8.16 2feiA20 ASP 24 HA 0.02 0.07 0.71 -0.75 4.63 4.68 2feiA20 ASP 24 HB2 0.02 0.07 0.02 -0.04 2.71 2.78 2feiA20 ASP 24 HB3 0.02 -0.11 0.05 -0.04 2.70 2.62 2feiA20 ILE 25 H 0.02 0.15 0.18 -0.55 8.25 8.05 2feiA20 ILE 25 HA 0.02 0.18 0.73 -0.75 4.18 4.36 2feiA20 ILE 25 HB 0.02 0.02 -0.07 -0.04 1.89 1.82 2feiA20 ILE 25 HG12 0.04 -0.01 -0.21 -0.04 1.49 1.27 2feiA20 ILE 25 HG13 0.04 0.07 -0.10 -0.04 1.21 1.18 2feiA20 ILE 25 HG23 0.03 -0.01 0.03 -0.04 0.93 0.93 2feiA20 ILE 25 HD13 0.03 -0.03 -0.36 -0.04 0.88 0.48 2feiA20 ILE 26 H 0.05 0.89 0.41 -0.55 8.25 9.05 2feiA20 ILE 26 HA 0.09 0.21 0.94 -0.75 4.18 4.66 2feiA20 ILE 26 HB 0.13 -0.00 0.00 -0.04 1.89 1.98 2feiA20 ILE 26 HG12 0.14 -0.04 -0.22 -0.04 1.49 1.33 2feiA20 ILE 26 HG13 0.08 0.16 -0.61 -0.04 1.21 0.80 2feiA20 ILE 26 HG23 0.25 -0.00 -0.19 -0.04 0.93 0.95 2feiA20 ILE 26 HD13 -0.02 0.07 -0.11 -0.04 0.88 0.78 2feiA20 ASP 27 H 0.09 0.48 0.31 -0.55 8.40 8.73 2feiA20 ASP 27 HA 0.08 0.20 0.97 -0.75 4.63 5.13 2feiA20 ASP 27 HB2 0.05 -0.03 0.25 -0.04 2.71 2.93 2feiA20 ASP 27 HB3 0.04 0.11 0.06 -0.04 2.70 2.87 2feiA20 ILE 28 H 0.10 0.26 0.25 -0.55 8.25 8.30 2feiA20 ILE 28 HA 0.09 0.15 0.64 -0.75 4.18 4.30 2feiA20 ILE 28 HB -0.02 -0.00 0.03 -0.04 1.89 1.86 2feiA20 ILE 28 HG12 0.56 -0.04 -0.01 -0.04 1.49 1.97 2feiA20 ILE 28 HG13 0.26 -0.04 -0.04 -0.04 1.21 1.35 2feiA20 ILE 28 HG23 -0.17 -0.10 0.01 -0.04 0.93 0.64 2feiA20 ILE 28 HD13 0.30 0.02 -0.02 -0.04 0.88 1.14 2feiA20 ASN 29 H -0.02 0.08 0.03 -0.55 8.53 8.07 2feiA20 ASN 29 HA -0.03 0.20 0.73 -0.75 4.76 4.90 2feiA20 ASN 29 HB2 -0.02 0.01 0.01 -0.04 2.88 2.84 2feiA20 ASN 29 HB3 -0.04 -0.01 -0.00 -0.04 2.79 2.69 2feiA20 ASN 29 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.90 2feiA20 ASN 29 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.64 2feiA20 GLU 30 H -0.11 0.10 0.16 -0.55 8.60 8.20 2feiA20 GLU 30 HA -0.19 0.13 0.42 -0.75 4.29 3.89 2feiA20 GLU 30 HB2 -0.08 -0.07 -0.26 -0.04 2.09 1.65 2feiA20 GLU 30 HB3 -0.10 0.06 -0.08 -0.04 1.99 1.83 2feiA20 GLU 30 HG2 -0.09 0.16 0.31 -0.04 2.34 2.67 2feiA20 GLU 30 HG3 -0.06 -0.01 -0.10 -0.04 2.34 2.13 2feiA20 GLU 31 H -0.22 0.20 0.10 -0.55 8.60 8.12 2feiA20 GLU 31 HA -0.42 0.00 0.73 -0.75 4.29 3.84 2feiA20 GLU 31 HB2 -0.30 -0.01 0.13 -0.04 2.09 1.87 2feiA20 GLU 31 HB3 -0.10 0.03 0.10 -0.04 1.99 1.97 2feiA20 GLU 31 HG2 0.02 0.25 0.08 -0.04 2.34 2.65 2feiA20 GLU 31 HG3 -0.69 -0.05 0.07 -0.04 2.34 1.63 2feiA20 VAL 32 H -0.02 0.13 0.27 -0.55 8.24 8.06 2feiA20 VAL 32 HA -0.01 0.07 0.37 -0.75 4.13 3.81 2feiA20 VAL 32 HB 0.01 0.00 -0.04 -0.04 2.12 2.06 2feiA20 VAL 32 HG13 -0.00 0.00 -0.06 -0.04 0.97 0.87 2feiA20 VAL 32 HG23 0.21 0.01 -0.15 -0.04 0.95 0.98 2feiA20 GLU 33 H 0.17 0.32 0.09 -0.55 8.60 8.64 2feiA20 GLU 33 HA 0.09 0.24 0.60 -0.75 4.29 4.46 2feiA20 GLU 33 HB2 0.23 -0.08 -0.07 -0.04 2.09 2.12 2feiA20 GLU 33 HB3 0.21 -0.09 0.07 -0.04 1.99 2.15 2feiA20 GLU 33 HG2 0.04 0.34 -0.10 -0.04 2.34 2.57 2feiA20 GLU 33 HG3 0.02 -0.03 -0.07 -0.04 2.34 2.22 2feiA20 GLU 34 H 0.14 0.20 0.07 -0.55 8.60 8.47 2feiA20 GLU 34 HA 0.16 0.19 0.63 -0.75 4.29 4.51 2feiA20 GLU 34 HB2 0.09 0.01 0.11 -0.04 2.09 2.26 2feiA20 GLU 34 HB3 0.10 0.01 0.22 -0.04 1.99 2.27 2feiA20 GLU 34 HG2 0.09 0.03 0.06 -0.04 2.34 2.48 2feiA20 GLU 34 HG3 0.07 0.02 0.04 -0.04 2.34 2.43 2feiA20 GLY 35 H 0.28 0.38 -0.50 -0.55 8.43 8.04 2feiA20 GLY 35 HA2 0.01 0.09 0.37 -0.51 4.01 3.97 2feiA20 GLY 35 HA3 0.06 0.08 0.32 -0.51 4.01 3.96 2feiA20 TRP 36 H 0.52 0.03 0.00 -0.55 7.97 7.98 2feiA20 TRP 36 HA 0.18 -0.02 1.02 -0.75 4.62 5.06 2feiA20 TRP 36 HB2 0.11 -0.05 0.02 -0.04 3.23 3.27 2feiA20 TRP 36 HB3 0.13 0.14 0.02 -0.04 3.23 3.48 2feiA20 TRP 36 HD1 0.08 -0.09 -0.12 -0.04 7.22 7.05 2feiA20 TRP 36 HE1 0.05 0.05 -0.09 -0.04 10.20 10.17 2feiA20 TRP 36 HE3 0.10 -0.05 -0.45 -0.04 7.59 7.15 2feiA20 TRP 36 HZ2 0.06 0.03 -0.05 -0.04 7.44 7.44 2feiA20 TRP 36 HZ3 0.10 0.03 -0.03 -0.04 7.13 7.18 2feiA20 TRP 36 HH2 0.10 0.03 -0.03 -0.04 7.19 7.26 2feiA20 TRP 37 H 0.56 0.46 0.37 -0.55 7.97 8.81 2feiA20 TRP 37 HA 0.15 0.09 1.08 -0.75 4.62 5.18 2feiA20 TRP 37 HB2 0.16 -0.04 0.06 -0.04 3.23 3.38 2feiA20 TRP 37 HB3 0.17 0.13 0.03 -0.04 3.23 3.52 2feiA20 TRP 37 HD1 0.09 0.04 -0.66 -0.04 7.22 6.66 2feiA20 TRP 37 HE1 0.04 0.02 -0.08 -0.04 10.20 10.13 2feiA20 TRP 37 HE3 0.07 0.03 -0.05 -0.04 7.59 7.60 2feiA20 TRP 37 HZ2 0.02 0.00 -0.06 -0.04 7.44 7.36 2feiA20 TRP 37 HZ3 0.03 0.01 -0.09 -0.04 7.13 7.04 2feiA20 TRP 37 HH2 0.02 0.01 -0.07 -0.04 7.19 7.11 2feiA20 SER 38 H 0.09 0.20 0.30 -0.55 8.46 8.50 2feiA20 SER 38 HA -0.02 0.26 1.09 -0.75 4.49 5.07 2feiA20 SER 38 HB2 -0.02 0.00 0.18 -0.04 3.95 4.07 2feiA20 SER 38 HB3 -0.02 -0.21 0.18 -0.04 3.93 3.83 2feiA20 GLY 39 H -0.07 0.41 0.33 -0.55 8.43 8.56 2feiA20 GLY 39 HA2 0.16 0.22 0.59 -0.51 4.01 4.47 2feiA20 GLY 39 HA3 0.35 -0.01 0.13 -0.51 4.01 3.97 2feiA20 THR 40 H 0.11 0.31 0.25 -0.55 8.28 8.40 2feiA20 THR 40 HA 0.04 0.47 1.02 -0.75 4.39 5.16 2feiA20 THR 40 HB 0.03 -0.05 0.11 -0.04 4.32 4.37 2feiA20 THR 40 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 2feiA20 LEU 41 H 0.04 0.38 0.10 -0.55 8.37 8.35 2feiA20 LEU 41 HA 0.05 0.14 0.90 -0.75 4.35 4.69 2feiA20 LEU 41 HB2 0.09 -0.06 -0.14 -0.04 1.64 1.49 2feiA20 LEU 41 HB3 0.06 0.03 0.14 -0.04 1.64 1.83 2feiA20 LEU 41 HG 0.06 0.10 0.19 -0.04 1.64 1.94 2feiA20 LEU 41 HD13 0.08 0.05 -0.07 -0.04 0.93 0.95 2feiA20 LEU 41 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 2feiA20 ASN 42 H 0.03 0.17 0.07 -0.55 8.53 8.25 2feiA20 ASN 42 HA 0.02 0.03 0.36 -0.75 4.76 4.41 2feiA20 ASN 42 HB2 0.02 0.26 0.09 -0.04 2.88 3.21 2feiA20 ASN 42 HB3 0.02 0.02 0.17 -0.04 2.79 2.95 2feiA20 ASN 42 HD21 0.03 0.07 -0.13 -0.04 7.03 6.95 2feiA20 ASN 42 HD22 0.02 0.02 -0.04 -0.04 7.74 7.69 2feiA20 ASN 43 H 0.02 0.07 0.01 -0.55 8.53 8.08 2feiA20 ASN 43 HA 0.01 0.01 0.25 -0.75 4.76 4.27 2feiA20 ASN 43 HB2 0.01 -0.06 -0.33 -0.04 2.88 2.46 2feiA20 ASN 43 HB3 0.01 0.10 0.21 -0.04 2.79 3.07 2feiA20 ASN 43 HD21 0.00 0.03 0.09 -0.04 7.03 7.11 2feiA20 ASN 43 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 2feiA20 LYS 44 H 0.02 -0.13 -0.60 -0.55 8.42 7.16 2feiA20 LYS 44 HA 0.01 0.21 0.93 -0.75 4.32 4.71 2feiA20 LYS 44 HB2 0.03 -0.08 0.06 -0.04 1.87 1.83 2feiA20 LYS 44 HB3 0.02 -0.02 -0.06 -0.04 1.79 1.69 2feiA20 LYS 44 HG2 0.02 0.23 -0.26 -0.04 1.46 1.40 2feiA20 LYS 44 HG3 0.03 0.01 0.05 -0.04 1.46 1.50 2feiA20 LYS 44 HD2 0.01 -0.00 0.07 -0.04 1.69 1.73 2feiA20 LYS 44 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2feiA20 LYS 44 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 2feiA20 LYS 44 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.92 2feiA20 LEU 45 H -0.01 0.24 0.15 -0.55 8.37 8.20 2feiA20 LEU 45 HA -0.03 0.28 1.07 -0.75 4.35 4.91 2feiA20 LEU 45 HB2 -0.02 0.00 0.09 -0.04 1.64 1.66 2feiA20 LEU 45 HB3 -0.04 0.01 -0.04 -0.04 1.64 1.53 2feiA20 LEU 45 HG -0.02 0.07 -0.07 -0.04 1.64 1.58 2feiA20 LEU 45 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.76 2feiA20 LEU 45 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 2feiA20 GLY 46 H -0.12 0.37 0.28 -0.55 8.43 8.42 2feiA20 GLY 46 HA2 -0.12 0.12 0.42 -0.51 4.01 3.93 2feiA20 GLY 46 HA3 -0.16 -0.00 0.12 -0.51 4.01 3.46 2feiA20 LEU 47 H -0.19 0.54 0.24 -0.55 8.37 8.40 2feiA20 LEU 47 HA -0.39 0.21 1.09 -0.75 4.35 4.50 2feiA20 LEU 47 HB2 -0.12 -0.01 0.03 -0.04 1.64 1.49 2feiA20 LEU 47 HB3 -0.09 -0.01 0.03 -0.04 1.64 1.53 2feiA20 LEU 47 HG -0.02 0.03 0.03 -0.04 1.64 1.64 2feiA20 LEU 47 HD13 -0.10 -0.01 -0.06 -0.04 0.93 0.72 2feiA20 LEU 47 HD23 0.22 0.04 -0.03 -0.04 0.89 1.08 2feiA20 PHE 48 H 0.17 0.50 0.31 -0.55 8.34 8.77 2feiA20 PHE 48 HA 0.33 0.09 0.51 -0.75 4.62 4.80 2feiA20 PHE 48 HB2 -0.28 0.05 0.02 -0.04 3.15 2.90 2feiA20 PHE 48 HB3 -0.02 0.12 0.09 -0.04 3.06 3.21 2feiA20 PHE 48 HD2 0.10 0.06 -0.20 -0.04 7.28 7.19 2feiA20 PHE 48 HE2 0.11 0.00 -0.40 -0.04 7.38 7.05 2feiA20 PHE 48 HZ 0.08 -0.03 -0.28 -0.04 7.32 7.05 2feiA20 PRO 49 HA -0.49 0.04 0.54 -0.51 4.44 4.03 2feiA20 PRO 49 HB2 0.00 -0.03 0.12 -0.04 2.28 2.33 2feiA20 PRO 49 HB3 -0.53 0.08 0.12 -0.04 2.02 1.65 2feiA20 PRO 49 HG2 -0.13 0.09 0.10 -0.04 2.03 2.04 2feiA20 PRO 49 HG3 -0.41 0.06 0.09 -0.04 2.03 1.74 2feiA20 PRO 49 HD2 -0.60 0.12 0.19 -0.04 3.68 3.35 2feiA20 PRO 49 HD3 0.26 0.15 0.22 -0.04 3.65 4.24 2feiA20 SER 50 H -0.12 0.29 0.43 -0.55 8.46 8.51 2feiA20 SER 50 HA -0.12 0.08 0.38 -0.75 4.49 4.07 2feiA20 SER 50 HB2 -0.15 -0.11 -0.03 -0.04 3.95 3.62 2feiA20 SER 50 HB3 -0.49 0.12 -0.04 -0.04 3.93 3.48 2feiA20 ASN 51 H -0.26 0.00 -0.34 -0.55 8.53 7.39 2feiA20 ASN 51 HA -0.26 0.10 0.33 -0.75 4.76 4.18 2feiA20 ASN 51 HB2 -0.26 -0.05 0.08 -0.04 2.88 2.60 2feiA20 ASN 51 HB3 -0.29 0.01 -0.08 -0.04 2.79 2.39 2feiA20 ASN 51 HD21 -0.19 -0.02 0.05 -0.04 7.03 6.83 2feiA20 ASN 51 HD22 -0.25 0.08 0.14 -0.04 7.74 7.66 2feiA20 PHE 52 H -0.03 0.21 -0.60 -0.55 8.34 7.37 2feiA20 PHE 52 HA -0.11 0.07 0.50 -0.75 4.62 4.32 2feiA20 PHE 52 HB2 -0.31 0.20 0.12 -0.04 3.15 3.13 2feiA20 PHE 52 HB3 -0.20 -0.06 -0.01 -0.04 3.06 2.75 2feiA20 PHE 52 HD2 -0.13 -0.06 -0.08 -0.04 7.28 6.96 2feiA20 PHE 52 HE2 -0.01 0.04 0.02 -0.04 7.38 7.39 2feiA20 PHE 52 HZ 0.06 -0.03 0.04 -0.04 7.32 7.35 2feiA20 VAL 53 H -0.08 0.06 -0.03 -0.55 8.24 7.65 2feiA20 VAL 53 HA -0.07 -0.13 0.22 -0.75 4.13 3.40 2feiA20 VAL 53 HB -0.05 0.01 -0.23 -0.04 2.12 1.81 2feiA20 VAL 53 HG13 -0.23 -0.00 -0.08 -0.04 0.97 0.62 2feiA20 VAL 53 HG23 -0.18 0.03 -0.20 -0.04 0.95 0.56 2feiA20 LYS 54 H -0.04 0.05 -0.68 -0.55 8.42 7.19 2feiA20 LYS 54 HA -0.07 0.22 1.00 -0.75 4.32 4.72 2feiA20 LYS 54 HB2 -0.04 -0.30 0.07 -0.04 1.87 1.56 2feiA20 LYS 54 HB3 -0.03 0.19 0.07 -0.04 1.79 1.97 2feiA20 LYS 54 HG2 -0.05 0.03 0.08 -0.04 1.46 1.47 2feiA20 LYS 54 HG3 -0.06 0.02 0.06 -0.04 1.46 1.45 2feiA20 LYS 54 HD2 -0.06 -0.05 0.00 -0.04 1.69 1.54 2feiA20 LYS 54 HD3 -0.05 0.01 -0.05 -0.04 1.68 1.55 2feiA20 LYS 54 HE2 -0.04 0.18 -0.04 -0.04 2.99 3.05 2feiA20 LYS 54 HE3 -0.05 -0.05 -0.01 -0.04 2.99 2.85 2feiA20 GLU 55 H -0.05 0.19 0.13 -0.55 8.60 8.32 2feiA20 GLU 55 HA 0.00 0.00 0.77 -0.75 4.29 4.32 2feiA20 GLU 55 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.08 2feiA20 GLU 55 HB3 -0.02 0.09 0.06 -0.04 1.99 2.08 2feiA20 GLU 55 HG2 0.03 0.03 0.11 -0.04 2.34 2.47 2feiA20 GLU 55 HG3 0.05 -0.04 -0.04 -0.04 2.34 2.27 2feiA20 LEU 56 H 0.01 0.13 0.26 -0.55 8.37 8.22 2feiA20 LEU 56 HA -0.01 0.07 0.37 -0.75 4.35 4.03 2feiA20 LEU 56 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 2feiA20 LEU 56 HB3 0.00 -0.06 0.19 -0.04 1.64 1.74 2feiA20 LEU 56 HG 0.01 -0.05 0.13 -0.04 1.64 1.68 2feiA20 LEU 56 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2feiA20 LEU 56 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2feiA20 GLU 57 H -0.00 0.08 0.17 -0.55 8.60 8.30 2feiA20 GLU 57 HA -0.01 0.13 0.70 -0.75 4.29 4.36 2feiA20 GLU 57 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.17 2feiA20 GLU 57 HB3 0.01 0.04 -0.04 -0.04 1.99 1.96 2feiA20 GLU 57 HG2 -0.01 0.03 0.08 -0.04 2.34 2.40 2feiA20 GLU 57 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.32 2feiA20 LEU 58 H -0.00 0.15 0.20 -0.55 8.37 8.17 2feiA20 LEU 58 HA 0.02 0.24 0.88 -0.75 4.35 4.73 2feiA20 LEU 58 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 2feiA20 LEU 58 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 2feiA20 LEU 58 HG 0.01 0.09 -0.19 -0.04 1.64 1.51 2feiA20 LEU 58 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 2feiA20 LEU 58 HD23 0.01 0.00 -0.04 -0.04 0.89 0.83 2feiA20 GLU 59 H 0.03 0.20 0.06 -0.55 8.60 8.34 2feiA20 GLU 59 HA 0.08 0.20 0.72 -0.75 4.29 4.53 2feiA20 GLU 59 HB2 0.04 0.03 0.19 -0.04 2.09 2.31 2feiA20 GLU 59 HB3 0.03 0.04 0.06 -0.04 1.99 2.07 2feiA20 GLU 59 HG2 0.03 0.00 0.10 -0.04 2.34 2.43 2feiA20 GLU 59 HG3 0.04 -0.02 0.08 -0.04 2.34 2.40 2feiA20 HIS 60 H 0.08 0.32 -0.50 -0.55 8.41 7.76 2feiA20 HIS 60 HA 0.00 0.05 0.13 -0.75 4.63 4.06 2feiA20 HIS 60 HB2 0.00 0.08 -0.49 -0.04 3.26 2.81 2feiA20 HIS 60 HB3 0.00 0.02 0.10 -0.04 3.20 3.28 2feiA20 HIS 60 HD2 0.00 0.00 0.01 -0.04 6.97 6.93 2feiA20 HIS 60 HE1 -0.00 0.00 -0.00 -0.04 7.75 7.70