============================================================================= 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 2.801 -12.124 6.552 -99.200 -91.000 TYR 10 0.840 0.177 -7.606 -3.190 -99.200 -91.000 TRP 36 1.040 -9.675 -4.860 -5.269 -99.200 -91.000 TRP6 36 1.020 -8.204 -6.687 -5.007 -99.200 -91.000 TRP 37 1.040 -8.652 1.885 -0.098 -99.200 -91.000 TRP6 37 1.020 -8.394 3.503 1.600 -99.200 -91.000 PHE 48 1.000 -0.570 -1.249 -3.289 -99.200 -91.000 PHE 52 1.000 -1.312 -8.844 1.321 -99.200 -91.000 HIS 60 0.900 -8.372 10.997 20.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2feiA7 MET 1 HA 0.02 -0.05 0.20 -0.75 4.52 3.94 2feiA7 MET 1 HB2 0.02 -0.01 0.04 -0.04 2.15 2.16 2feiA7 MET 1 HB3 0.02 -0.04 -0.08 -0.04 2.03 1.89 2feiA7 MET 1 HG2 0.02 -0.00 0.03 -0.04 2.63 2.64 2feiA7 MET 1 HG3 0.01 0.01 0.03 -0.04 2.56 2.57 2feiA7 MET 1 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 2feiA7 ARG 2 H 0.04 0.11 0.02 -0.55 8.46 8.08 2feiA7 ARG 2 HA 0.05 0.00 0.48 -0.75 4.34 4.12 2feiA7 ARG 2 HB2 0.05 0.06 -0.37 -0.04 1.90 1.60 2feiA7 ARG 2 HB3 0.10 -0.06 0.02 -0.04 1.80 1.82 2feiA7 ARG 2 HG2 0.06 0.04 0.25 -0.04 1.67 1.99 2feiA7 ARG 2 HG3 0.07 0.01 0.04 -0.04 1.67 1.75 2feiA7 ARG 2 HD2 0.16 -0.03 -0.04 -0.04 3.22 3.27 2feiA7 ARG 2 HD3 0.13 -0.06 -0.08 -0.04 3.22 3.18 2feiA7 GLN 3 H 0.05 0.26 0.20 -0.55 8.47 8.44 2feiA7 GLN 3 HA 0.08 0.11 0.89 -0.75 4.36 4.68 2feiA7 GLN 3 HB2 0.05 0.02 -0.16 -0.04 2.15 2.02 2feiA7 GLN 3 HB3 0.05 0.03 -0.15 -0.04 2.02 1.91 2feiA7 GLN 3 HG2 0.03 -0.02 -0.06 -0.04 2.40 2.32 2feiA7 GLN 3 HG3 0.03 0.03 -0.12 -0.04 2.39 2.29 2feiA7 GLN 3 HE21 0.03 -0.01 0.03 -0.04 6.97 6.98 2feiA7 GLN 3 HE22 0.03 0.06 -0.09 -0.04 7.69 7.65 2feiA7 CYS 4 H 0.06 0.57 0.29 -0.55 8.50 8.87 2feiA7 CYS 4 HA 0.02 0.06 0.87 -0.75 4.58 4.77 2feiA7 CYS 4 HB2 0.01 -0.02 -0.17 -0.04 2.97 2.76 2feiA7 CYS 4 HB3 -0.01 0.17 -0.47 -0.04 2.97 2.62 2feiA7 LYS 5 H -0.00 0.65 0.31 -0.55 8.42 8.82 2feiA7 LYS 5 HA -0.00 0.21 1.10 -0.75 4.32 4.88 2feiA7 LYS 5 HB2 0.01 -0.10 -0.16 -0.04 1.87 1.58 2feiA7 LYS 5 HB3 0.00 0.02 0.02 -0.04 1.79 1.79 2feiA7 LYS 5 HG2 0.01 0.11 -0.27 -0.04 1.46 1.26 2feiA7 LYS 5 HG3 0.01 -0.06 -0.89 -0.04 1.46 0.48 2feiA7 LYS 5 HD2 0.01 0.13 -0.15 -0.04 1.69 1.64 2feiA7 LYS 5 HD3 0.01 -0.06 -0.12 -0.04 1.68 1.46 2feiA7 LYS 5 HE2 0.01 0.05 -0.20 -0.04 2.99 2.81 2feiA7 LYS 5 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 2feiA7 VAL 6 H -0.02 0.37 0.20 -0.55 8.24 8.24 2feiA7 VAL 6 HA 0.01 -0.07 0.41 -0.75 4.13 3.72 2feiA7 VAL 6 HB 0.04 0.13 -0.06 -0.04 2.12 2.19 2feiA7 VAL 6 HG13 0.17 0.05 -0.23 -0.04 0.97 0.91 2feiA7 VAL 6 HG23 -0.10 -0.02 0.02 -0.04 0.95 0.81 2feiA7 LEU 7 H 0.06 0.20 0.06 -0.55 8.37 8.15 2feiA7 LEU 7 HA 0.05 0.15 0.70 -0.75 4.35 4.49 2feiA7 LEU 7 HB2 0.09 -0.02 0.05 -0.04 1.64 1.72 2feiA7 LEU 7 HB3 0.03 0.05 0.06 -0.04 1.64 1.74 2feiA7 LEU 7 HG 0.01 0.08 0.06 -0.04 1.64 1.75 2feiA7 LEU 7 HD13 0.11 -0.05 -0.16 -0.04 0.93 0.79 2feiA7 LEU 7 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 2feiA7 PHE 8 H 0.23 0.01 -0.07 -0.55 8.34 7.96 2feiA7 PHE 8 HA 0.05 0.22 0.88 -0.75 4.62 5.02 2feiA7 PHE 8 HB2 -0.01 -0.01 -0.03 -0.04 3.15 3.05 2feiA7 PHE 8 HB3 0.19 0.11 -0.04 -0.04 3.06 3.29 2feiA7 PHE 8 HD2 0.07 0.08 -0.02 -0.04 7.28 7.37 2feiA7 PHE 8 HE2 0.02 0.00 0.02 -0.04 7.38 7.38 2feiA7 PHE 8 HZ 0.01 -0.01 0.02 -0.04 7.32 7.30 2feiA7 GLU 9 H -0.02 0.14 0.14 -0.55 8.60 8.31 2feiA7 GLU 9 HA 0.10 0.14 0.81 -0.75 4.29 4.59 2feiA7 GLU 9 HB2 -0.07 -0.03 0.08 -0.04 2.09 2.04 2feiA7 GLU 9 HB3 0.02 0.01 0.09 -0.04 1.99 2.07 2feiA7 GLU 9 HG2 0.02 0.01 -0.16 -0.04 2.34 2.17 2feiA7 GLU 9 HG3 0.04 0.06 0.04 -0.04 2.34 2.43 2feiA7 TYR 10 H 0.11 0.48 0.23 -0.55 8.29 8.56 2feiA7 TYR 10 HA -0.16 0.15 0.94 -0.75 4.56 4.74 2feiA7 TYR 10 HB2 -0.58 0.00 -0.08 -0.04 3.06 2.36 2feiA7 TYR 10 HB3 -0.19 -0.08 0.16 -0.04 2.98 2.82 2feiA7 TYR 10 HD2 -0.60 -0.03 0.03 -0.04 7.15 6.51 2feiA7 TYR 10 HE2 0.02 0.02 0.02 -0.04 6.85 6.87 2feiA7 ILE 11 H -0.70 0.20 0.11 -0.55 8.25 7.31 2feiA7 ILE 11 HA -0.24 0.20 0.93 -0.75 4.18 4.31 2feiA7 ILE 11 HB -0.18 -0.03 0.07 -0.04 1.89 1.71 2feiA7 ILE 11 HG12 -0.06 0.05 -0.17 -0.04 1.49 1.26 2feiA7 ILE 11 HG13 -0.07 -0.13 -0.46 -0.04 1.21 0.51 2feiA7 ILE 11 HG23 -0.10 0.06 -0.06 -0.04 0.93 0.79 2feiA7 ILE 11 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 2feiA7 PRO 12 HA -0.19 0.01 0.42 -0.51 4.44 4.18 2feiA7 PRO 12 HB2 -0.02 0.17 -0.17 -0.04 2.28 2.21 2feiA7 PRO 12 HB3 0.03 -0.00 -0.64 -0.04 2.02 1.37 2feiA7 PRO 12 HG2 -0.04 0.06 -0.06 -0.04 2.03 1.94 2feiA7 PRO 12 HG3 -0.00 -0.05 -0.20 -0.04 2.03 1.74 2feiA7 PRO 12 HD2 -0.11 0.10 0.16 -0.04 3.68 3.79 2feiA7 PRO 12 HD3 -0.12 0.08 0.02 -0.04 3.65 3.59 2feiA7 GLN 13 H -0.03 -0.04 0.16 -0.55 8.47 8.01 2feiA7 GLN 13 HA -0.04 0.22 0.83 -0.75 4.36 4.61 2feiA7 GLN 13 HB2 -0.01 -0.08 0.08 -0.04 2.15 2.09 2feiA7 GLN 13 HB3 -0.02 -0.01 -0.01 -0.04 2.02 1.94 2feiA7 GLN 13 HG2 -0.07 0.17 -0.58 -0.04 2.40 1.88 2feiA7 GLN 13 HG3 -0.02 -0.02 -0.10 -0.04 2.39 2.21 2feiA7 GLN 13 HE21 -0.03 0.13 0.13 -0.04 6.97 7.16 2feiA7 GLN 13 HE22 -0.02 -0.04 0.02 -0.04 7.69 7.60 2feiA7 ASN 14 H -0.02 -0.04 0.16 -0.55 8.53 8.09 2feiA7 ASN 14 HA -0.03 0.20 0.62 -0.75 4.76 4.80 2feiA7 ASN 14 HB2 -0.05 0.03 0.01 -0.04 2.88 2.82 2feiA7 ASN 14 HB3 -0.05 -0.10 0.14 -0.04 2.79 2.73 2feiA7 ASN 14 HD21 -0.10 -0.00 0.01 -0.04 7.03 6.90 2feiA7 ASN 14 HD22 -0.06 0.04 0.00 -0.04 7.74 7.69 2feiA7 GLU 15 H -0.03 0.14 0.17 -0.55 8.60 8.33 2feiA7 GLU 15 HA -0.02 0.18 0.46 -0.75 4.29 4.15 2feiA7 GLU 15 HB2 -0.03 0.03 0.15 -0.04 2.09 2.20 2feiA7 GLU 15 HB3 -0.03 -0.03 0.09 -0.04 1.99 1.98 2feiA7 GLU 15 HG2 -0.03 -0.00 -0.04 -0.04 2.34 2.22 2feiA7 GLU 15 HG3 -0.02 0.04 0.14 -0.04 2.34 2.45 2feiA7 ASP 16 H -0.05 0.01 -0.21 -0.55 8.40 7.60 2feiA7 ASP 16 HA -0.06 0.23 0.74 -0.75 4.63 4.79 2feiA7 ASP 16 HB2 -0.10 -0.01 0.12 -0.04 2.71 2.68 2feiA7 ASP 16 HB3 -0.09 -0.02 0.19 -0.04 2.70 2.74 2feiA7 GLU 17 H -0.02 0.44 -0.70 -0.55 8.60 7.76 2feiA7 GLU 17 HA 0.04 0.50 1.02 -0.75 4.29 5.10 2feiA7 GLU 17 HB2 0.01 0.18 0.08 -0.04 2.09 2.32 2feiA7 GLU 17 HB3 0.09 0.00 0.03 -0.04 1.99 2.07 2feiA7 GLU 17 HG2 0.11 0.26 0.09 -0.04 2.34 2.76 2feiA7 GLU 17 HG3 -0.01 -0.13 -0.23 -0.04 2.34 1.94 2feiA7 LEU 18 H 0.09 0.27 -0.05 -0.55 8.37 8.14 2feiA7 LEU 18 HA 0.09 0.19 0.67 -0.75 4.35 4.55 2feiA7 LEU 18 HB2 -0.12 -0.08 -0.27 -0.04 1.64 1.13 2feiA7 LEU 18 HB3 0.44 0.03 -0.34 -0.04 1.64 1.73 2feiA7 LEU 18 HG 0.05 0.06 -0.25 -0.04 1.64 1.45 2feiA7 LEU 18 HD13 0.04 -0.03 -0.45 -0.04 0.93 0.45 2feiA7 LEU 18 HD23 0.15 0.00 -0.16 -0.04 0.89 0.85 2feiA7 GLU 19 H 0.12 0.14 0.04 -0.55 8.60 8.35 2feiA7 GLU 19 HA 0.10 0.13 0.54 -0.75 4.29 4.31 2feiA7 GLU 19 HB2 0.04 0.01 0.11 -0.04 2.09 2.20 2feiA7 GLU 19 HB3 0.05 -0.04 0.14 -0.04 1.99 2.10 2feiA7 GLU 19 HG2 0.00 0.17 -0.01 -0.04 2.34 2.47 2feiA7 GLU 19 HG3 -0.02 0.02 0.06 -0.04 2.34 2.35 2feiA7 LEU 20 H 0.29 0.24 0.00 -0.55 8.37 8.35 2feiA7 LEU 20 HA 0.06 0.15 0.77 -0.75 4.35 4.58 2feiA7 LEU 20 HB2 -0.05 0.02 -0.00 -0.04 1.64 1.57 2feiA7 LEU 20 HB3 -0.08 -0.01 0.08 -0.04 1.64 1.59 2feiA7 LEU 20 HG -0.16 0.07 -0.08 -0.04 1.64 1.42 2feiA7 LEU 20 HD13 0.03 -0.00 -0.31 -0.04 0.93 0.61 2feiA7 LEU 20 HD23 -1.14 -0.02 -0.11 -0.04 0.89 -0.42 2feiA7 LYS 21 H 0.04 0.21 0.04 -0.55 8.42 8.16 2feiA7 LYS 21 HA 0.03 0.00 0.60 -0.75 4.32 4.20 2feiA7 LYS 21 HB2 0.02 -0.00 0.04 -0.04 1.87 1.88 2feiA7 LYS 21 HB3 0.01 0.09 -0.00 -0.04 1.79 1.84 2feiA7 LYS 21 HG2 0.01 0.00 0.00 -0.04 1.46 1.43 2feiA7 LYS 21 HG3 0.02 -0.02 -0.11 -0.04 1.46 1.32 2feiA7 LYS 21 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 2feiA7 LYS 21 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2feiA7 LYS 21 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2feiA7 LYS 21 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2feiA7 VAL 22 H -0.00 0.04 0.07 -0.55 8.24 7.79 2feiA7 VAL 22 HA 0.02 0.18 0.19 -0.75 4.13 3.77 2feiA7 VAL 22 HB -0.07 -0.10 -0.31 -0.04 2.12 1.60 2feiA7 VAL 22 HG13 -0.06 -0.03 -0.00 -0.04 0.97 0.85 2feiA7 VAL 22 HG23 -0.04 0.04 -0.17 -0.04 0.95 0.73 2feiA7 GLY 23 H 0.01 0.43 0.14 -0.55 8.43 8.46 2feiA7 GLY 23 HA2 0.00 0.02 0.29 -0.51 4.01 3.82 2feiA7 GLY 23 HA3 0.00 0.13 0.68 -0.51 4.01 4.31 2feiA7 ASP 24 H 0.01 0.38 -0.18 -0.55 8.40 8.07 2feiA7 ASP 24 HA 0.02 0.09 0.72 -0.75 4.63 4.70 2feiA7 ASP 24 HB2 0.02 0.23 0.06 -0.04 2.71 2.99 2feiA7 ASP 24 HB3 0.02 -0.03 -0.07 -0.04 2.70 2.58 2feiA7 ILE 25 H 0.02 0.15 0.20 -0.55 8.25 8.07 2feiA7 ILE 25 HA 0.02 0.21 0.94 -0.75 4.18 4.59 2feiA7 ILE 25 HB 0.03 -0.01 0.04 -0.04 1.89 1.91 2feiA7 ILE 25 HG12 0.01 0.01 -0.22 -0.04 1.49 1.26 2feiA7 ILE 25 HG13 0.02 0.04 0.02 -0.04 1.21 1.24 2feiA7 ILE 25 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.70 2feiA7 ILE 25 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 2feiA7 ILE 26 H 0.03 0.74 0.37 -0.55 8.25 8.85 2feiA7 ILE 26 HA 0.08 0.33 1.01 -0.75 4.18 4.85 2feiA7 ILE 26 HB 0.09 -0.04 0.01 -0.04 1.89 1.90 2feiA7 ILE 26 HG12 0.12 -0.04 -0.25 -0.04 1.49 1.27 2feiA7 ILE 26 HG13 0.07 0.17 -0.63 -0.04 1.21 0.77 2feiA7 ILE 26 HG23 0.26 -0.01 -0.22 -0.04 0.93 0.92 2feiA7 ILE 26 HD13 -0.07 0.04 -0.16 -0.04 0.88 0.65 2feiA7 ASP 27 H 0.08 0.47 0.31 -0.55 8.40 8.72 2feiA7 ASP 27 HA 0.08 0.06 0.96 -0.75 4.63 4.97 2feiA7 ASP 27 HB2 0.05 -0.03 0.11 -0.04 2.71 2.80 2feiA7 ASP 27 HB3 0.06 -0.06 0.19 -0.04 2.70 2.85 2feiA7 ILE 28 H 0.13 0.26 0.33 -0.55 8.25 8.42 2feiA7 ILE 28 HA 0.15 0.20 0.84 -0.75 4.18 4.61 2feiA7 ILE 28 HB 0.19 -0.06 -0.04 -0.04 1.89 1.95 2feiA7 ILE 28 HG12 0.15 0.10 0.08 -0.04 1.49 1.78 2feiA7 ILE 28 HG13 0.38 -0.03 -0.10 -0.04 1.21 1.41 2feiA7 ILE 28 HG23 0.42 0.04 -0.06 -0.04 0.93 1.29 2feiA7 ILE 28 HD13 0.20 -0.03 -0.17 -0.04 0.88 0.84 2feiA7 ASN 29 H 0.02 0.14 0.17 -0.55 8.53 8.31 2feiA7 ASN 29 HA -0.01 0.23 0.85 -0.75 4.76 5.08 2feiA7 ASN 29 HB2 -0.00 -0.02 0.04 -0.04 2.88 2.86 2feiA7 ASN 29 HB3 -0.04 0.00 -0.05 -0.04 2.79 2.67 2feiA7 ASN 29 HD21 0.02 0.01 -0.16 -0.04 7.03 6.85 2feiA7 ASN 29 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 2feiA7 GLU 30 H -0.12 0.12 0.20 -0.55 8.60 8.26 2feiA7 GLU 30 HA -0.30 0.11 0.45 -0.75 4.29 3.79 2feiA7 GLU 30 HB2 -0.16 0.00 0.13 -0.04 2.09 2.02 2feiA7 GLU 30 HB3 -0.11 0.19 -0.07 -0.04 1.99 1.95 2feiA7 GLU 30 HG2 -0.10 -0.14 -0.09 -0.04 2.34 1.97 2feiA7 GLU 30 HG3 -0.10 0.12 -0.14 -0.04 2.34 2.18 2feiA7 GLU 31 H -0.40 0.15 0.15 -0.55 8.60 7.95 2feiA7 GLU 31 HA -0.65 0.01 0.69 -0.75 4.29 3.59 2feiA7 GLU 31 HB2 -0.23 0.04 0.01 -0.04 2.09 1.87 2feiA7 GLU 31 HB3 -0.27 0.02 0.05 -0.04 1.99 1.75 2feiA7 GLU 31 HG2 -1.93 -0.01 -0.03 -0.04 2.34 0.33 2feiA7 GLU 31 HG3 -0.56 0.02 0.06 -0.04 2.34 1.82 2feiA7 VAL 32 H -0.02 0.28 0.30 -0.55 8.24 8.25 2feiA7 VAL 32 HA -0.03 0.22 0.95 -0.75 4.13 4.52 2feiA7 VAL 32 HB 0.08 -0.06 0.11 -0.04 2.12 2.21 2feiA7 VAL 32 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.83 2feiA7 VAL 32 HG23 -0.02 0.02 -0.21 -0.04 0.95 0.70 2feiA7 GLU 33 H 0.21 0.30 0.26 -0.55 8.60 8.82 2feiA7 GLU 33 HA 0.14 0.23 0.94 -0.75 4.29 4.84 2feiA7 GLU 33 HB2 0.18 -0.03 0.01 -0.04 2.09 2.21 2feiA7 GLU 33 HB3 0.36 0.07 -0.04 -0.04 1.99 2.34 2feiA7 GLU 33 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 2feiA7 GLU 33 HG3 0.05 0.06 0.03 -0.04 2.34 2.44 2feiA7 GLU 34 H 0.23 0.17 0.12 -0.55 8.60 8.57 2feiA7 GLU 34 HA 0.17 0.02 0.45 -0.75 4.29 4.17 2feiA7 GLU 34 HB2 0.18 0.02 0.17 -0.04 2.09 2.42 2feiA7 GLU 34 HB3 0.10 0.04 0.05 -0.04 1.99 2.14 2feiA7 GLU 34 HG2 0.12 -0.04 0.10 -0.04 2.34 2.48 2feiA7 GLU 34 HG3 0.10 0.03 0.08 -0.04 2.34 2.51 2feiA7 GLY 35 H 0.11 0.16 0.27 -0.55 8.43 8.43 2feiA7 GLY 35 HA2 -0.22 0.01 0.34 -0.51 4.01 3.63 2feiA7 GLY 35 HA3 -0.49 0.15 0.62 -0.51 4.01 3.78 2feiA7 TRP 36 H 0.30 0.49 -0.01 -0.55 7.97 8.20 2feiA7 TRP 36 HA 0.19 0.01 0.83 -0.75 4.62 4.90 2feiA7 TRP 36 HB2 0.11 -0.14 -0.01 -0.04 3.23 3.15 2feiA7 TRP 36 HB3 0.12 0.05 -0.08 -0.04 3.23 3.27 2feiA7 TRP 36 HD1 0.08 -0.18 -0.68 -0.04 7.22 6.40 2feiA7 TRP 36 HE1 0.05 0.02 -0.05 -0.04 10.20 10.18 2feiA7 TRP 36 HE3 0.11 -0.08 -0.39 -0.04 7.59 7.18 2feiA7 TRP 36 HZ2 0.06 -0.00 -0.01 -0.04 7.44 7.44 2feiA7 TRP 36 HZ3 0.11 -0.01 0.04 -0.04 7.13 7.23 2feiA7 TRP 36 HH2 0.09 -0.00 0.01 -0.04 7.19 7.25 2feiA7 TRP 37 H 0.52 0.32 0.26 -0.55 7.97 8.52 2feiA7 TRP 37 HA 0.12 0.07 1.06 -0.75 4.62 5.12 2feiA7 TRP 37 HB2 0.14 -0.01 0.06 -0.04 3.23 3.38 2feiA7 TRP 37 HB3 0.13 0.14 0.03 -0.04 3.23 3.49 2feiA7 TRP 37 HD1 0.07 -0.11 -0.60 -0.04 7.22 6.54 2feiA7 TRP 37 HE1 0.02 -0.02 -0.05 -0.04 10.20 10.11 2feiA7 TRP 37 HE3 0.06 0.04 -0.08 -0.04 7.59 7.57 2feiA7 TRP 37 HZ2 0.01 0.00 -0.05 -0.04 7.44 7.36 2feiA7 TRP 37 HZ3 0.03 0.04 -0.10 -0.04 7.13 7.05 2feiA7 TRP 37 HH2 0.01 0.04 -0.07 -0.04 7.19 7.13 2feiA7 SER 38 H 0.12 0.27 0.28 -0.55 8.46 8.58 2feiA7 SER 38 HA -0.02 0.23 1.03 -0.75 4.49 4.99 2feiA7 SER 38 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 2feiA7 SER 38 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.88 2feiA7 GLY 39 H -0.00 0.35 0.29 -0.55 8.43 8.53 2feiA7 GLY 39 HA2 0.14 0.26 0.63 -0.51 4.01 4.53 2feiA7 GLY 39 HA3 0.29 -0.00 0.14 -0.51 4.01 3.93 2feiA7 THR 40 H 0.11 0.39 0.27 -0.55 8.28 8.50 2feiA7 THR 40 HA 0.07 0.22 0.96 -0.75 4.39 4.89 2feiA7 THR 40 HB 0.05 0.04 0.04 -0.04 4.32 4.41 2feiA7 THR 40 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 2feiA7 LEU 41 H 0.06 0.15 0.15 -0.55 8.37 8.18 2feiA7 LEU 41 HA 0.06 0.29 1.07 -0.75 4.35 5.01 2feiA7 LEU 41 HB2 0.06 -0.19 0.24 -0.04 1.64 1.71 2feiA7 LEU 41 HB3 0.05 0.04 0.09 -0.04 1.64 1.79 2feiA7 LEU 41 HG 0.09 0.22 -0.08 -0.04 1.64 1.83 2feiA7 LEU 41 HD13 0.15 -0.03 -0.26 -0.04 0.93 0.75 2feiA7 LEU 41 HD23 0.07 0.00 -0.03 -0.04 0.89 0.89 2feiA7 ASN 42 H 0.04 -0.09 0.23 -0.55 8.53 8.16 2feiA7 ASN 42 HA 0.02 0.26 0.86 -0.75 4.76 5.14 2feiA7 ASN 42 HB2 0.03 -0.10 0.12 -0.04 2.88 2.88 2feiA7 ASN 42 HB3 0.02 0.05 0.02 -0.04 2.79 2.84 2feiA7 ASN 42 HD21 0.03 -0.16 -0.27 -0.04 7.03 6.59 2feiA7 ASN 42 HD22 0.02 0.05 -0.09 -0.04 7.74 7.69 2feiA7 ASN 43 H 0.03 0.04 0.22 -0.55 8.53 8.28 2feiA7 ASN 43 HA 0.01 0.24 0.77 -0.75 4.76 5.04 2feiA7 ASN 43 HB2 0.01 -0.01 -0.12 -0.04 2.88 2.72 2feiA7 ASN 43 HB3 0.01 0.01 0.09 -0.04 2.79 2.86 2feiA7 ASN 43 HD21 0.00 0.00 0.08 -0.04 7.03 7.08 2feiA7 ASN 43 HD22 0.01 -0.02 0.23 -0.04 7.74 7.92 2feiA7 LYS 44 H 0.03 -0.10 0.17 -0.55 8.42 7.97 2feiA7 LYS 44 HA 0.02 0.26 0.99 -0.75 4.32 4.83 2feiA7 LYS 44 HB2 0.04 -0.12 0.06 -0.04 1.87 1.80 2feiA7 LYS 44 HB3 0.05 0.02 -0.04 -0.04 1.79 1.78 2feiA7 LYS 44 HG2 0.02 0.06 0.07 -0.04 1.46 1.58 2feiA7 LYS 44 HG3 0.02 0.07 -0.00 -0.04 1.46 1.51 2feiA7 LYS 44 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 2feiA7 LYS 44 HD3 0.05 -0.05 0.01 -0.04 1.68 1.64 2feiA7 LYS 44 HE2 0.02 0.05 0.03 -0.04 2.99 3.04 2feiA7 LYS 44 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2feiA7 LEU 45 H 0.00 0.27 0.16 -0.55 8.37 8.26 2feiA7 LEU 45 HA -0.01 0.24 0.98 -0.75 4.35 4.81 2feiA7 LEU 45 HB2 -0.00 -0.04 -0.16 -0.04 1.64 1.40 2feiA7 LEU 45 HB3 -0.02 0.01 0.02 -0.04 1.64 1.61 2feiA7 LEU 45 HG -0.04 0.02 0.08 -0.04 1.64 1.65 2feiA7 LEU 45 HD13 0.00 0.03 -0.00 -0.04 0.93 0.92 2feiA7 LEU 45 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.74 2feiA7 GLY 46 H -0.13 0.37 0.23 -0.55 8.43 8.35 2feiA7 GLY 46 HA2 -0.12 0.09 0.34 -0.51 4.01 3.80 2feiA7 GLY 46 HA3 -0.15 0.04 0.14 -0.51 4.01 3.53 2feiA7 LEU 47 H -0.19 0.31 -0.02 -0.55 8.37 7.92 2feiA7 LEU 47 HA -0.45 0.22 1.02 -0.75 4.35 4.38 2feiA7 LEU 47 HB2 -0.11 0.14 0.12 -0.04 1.64 1.74 2feiA7 LEU 47 HB3 -0.00 -0.02 -0.00 -0.04 1.64 1.58 2feiA7 LEU 47 HG -0.12 -0.11 -0.27 -0.04 1.64 1.11 2feiA7 LEU 47 HD13 -0.08 0.00 -0.04 -0.04 0.93 0.78 2feiA7 LEU 47 HD23 -0.02 0.01 -0.16 -0.04 0.89 0.68 2feiA7 PHE 48 H 0.10 0.49 0.28 -0.55 8.34 8.66 2feiA7 PHE 48 HA 0.20 0.13 0.63 -0.75 4.62 4.83 2feiA7 PHE 48 HB2 -0.45 0.05 -0.00 -0.04 3.15 2.71 2feiA7 PHE 48 HB3 -0.00 0.06 0.04 -0.04 3.06 3.12 2feiA7 PHE 48 HD2 0.10 0.08 -0.14 -0.04 7.28 7.28 2feiA7 PHE 48 HE2 0.09 -0.02 -0.32 -0.04 7.38 7.09 2feiA7 PHE 48 HZ 0.07 -0.03 -0.23 -0.04 7.32 7.09 2feiA7 PRO 49 HA -0.11 0.22 0.61 -0.51 4.44 4.64 2feiA7 PRO 49 HB2 0.08 -0.09 0.09 -0.04 2.28 2.32 2feiA7 PRO 49 HB3 -0.12 0.11 0.18 -0.04 2.02 2.16 2feiA7 PRO 49 HG2 -0.29 -0.01 0.15 -0.04 2.03 1.84 2feiA7 PRO 49 HG3 0.24 0.09 0.12 -0.04 2.03 2.44 2feiA7 PRO 49 HD2 -0.43 0.12 0.24 -0.04 3.68 3.57 2feiA7 PRO 49 HD3 0.59 0.15 0.20 -0.04 3.65 4.55 2feiA7 SER 50 H -0.12 0.31 0.21 -0.55 8.46 8.32 2feiA7 SER 50 HA -0.09 0.10 0.35 -0.75 4.49 4.09 2feiA7 SER 50 HB2 -0.22 -0.11 -0.02 -0.04 3.95 3.57 2feiA7 SER 50 HB3 -0.47 0.06 -0.12 -0.04 3.93 3.35 2feiA7 ASN 51 H -0.20 0.01 -0.39 -0.55 8.53 7.41 2feiA7 ASN 51 HA -0.21 0.09 0.33 -0.75 4.76 4.22 2feiA7 ASN 51 HB2 -0.22 -0.04 0.07 -0.04 2.88 2.66 2feiA7 ASN 51 HB3 -0.16 -0.02 -0.02 -0.04 2.79 2.55 2feiA7 ASN 51 HD21 -0.17 0.00 0.02 -0.04 7.03 6.84 2feiA7 ASN 51 HD22 -0.18 -0.04 0.03 -0.04 7.74 7.51 2feiA7 PHE 52 H 0.07 0.21 -0.50 -0.55 8.34 7.57 2feiA7 PHE 52 HA -0.11 0.05 0.43 -0.75 4.62 4.23 2feiA7 PHE 52 HB2 -0.28 0.22 0.14 -0.04 3.15 3.18 2feiA7 PHE 52 HB3 -0.18 -0.05 0.01 -0.04 3.06 2.81 2feiA7 PHE 52 HD2 -0.04 -0.04 -0.11 -0.04 7.28 7.05 2feiA7 PHE 52 HE2 0.18 0.10 -0.03 -0.04 7.38 7.59 2feiA7 PHE 52 HZ 0.20 -0.00 0.03 -0.04 7.32 7.51 2feiA7 VAL 53 H -0.04 0.07 -0.03 -0.55 8.24 7.69 2feiA7 VAL 53 HA -0.05 -0.13 0.22 -0.75 4.13 3.42 2feiA7 VAL 53 HB -0.08 -0.02 -0.25 -0.04 2.12 1.74 2feiA7 VAL 53 HG13 -0.24 -0.00 -0.07 -0.04 0.97 0.62 2feiA7 VAL 53 HG23 -0.14 0.03 -0.17 -0.04 0.95 0.62 2feiA7 LYS 54 H -0.03 0.04 -0.73 -0.55 8.42 7.15 2feiA7 LYS 54 HA -0.06 0.21 1.02 -0.75 4.32 4.73 2feiA7 LYS 54 HB2 -0.01 -0.32 0.08 -0.04 1.87 1.58 2feiA7 LYS 54 HB3 -0.01 0.17 0.09 -0.04 1.79 2.00 2feiA7 LYS 54 HG2 -0.05 0.01 0.14 -0.04 1.46 1.53 2feiA7 LYS 54 HG3 -0.02 -0.08 0.04 -0.04 1.46 1.36 2feiA7 LYS 54 HD2 -0.01 0.06 -0.16 -0.04 1.69 1.54 2feiA7 LYS 54 HD3 -0.02 0.02 0.00 -0.04 1.68 1.63 2feiA7 LYS 54 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2feiA7 LYS 54 HE3 -0.00 -0.06 0.00 -0.04 2.99 2.89 2feiA7 GLU 55 H -0.06 0.18 0.12 -0.55 8.60 8.30 2feiA7 GLU 55 HA -0.01 -0.07 0.56 -0.75 4.29 4.00 2feiA7 GLU 55 HB2 -0.04 0.03 0.13 -0.04 2.09 2.18 2feiA7 GLU 55 HB3 -0.01 0.06 0.03 -0.04 1.99 2.02 2feiA7 GLU 55 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.26 2feiA7 GLU 55 HG3 -0.06 -0.06 -0.08 -0.04 2.34 2.10 2feiA7 LEU 56 H 0.01 0.09 0.28 -0.55 8.37 8.19 2feiA7 LEU 56 HA 0.00 0.11 0.36 -0.75 4.35 4.07 2feiA7 LEU 56 HB2 0.01 0.08 0.20 -0.04 1.64 1.89 2feiA7 LEU 56 HB3 0.01 -0.20 0.19 -0.04 1.64 1.60 2feiA7 LEU 56 HG 0.01 0.02 0.05 -0.04 1.64 1.68 2feiA7 LEU 56 HD13 0.01 -0.02 0.07 -0.04 0.93 0.95 2feiA7 LEU 56 HD23 0.01 0.03 0.04 -0.04 0.89 0.93 2feiA7 GLU 57 H 0.01 0.06 0.17 -0.55 8.60 8.30 2feiA7 GLU 57 HA 0.00 0.15 0.55 -0.75 4.29 4.23 2feiA7 GLU 57 HB2 0.00 -0.04 0.15 -0.04 2.09 2.16 2feiA7 GLU 57 HB3 0.01 0.00 0.10 -0.04 1.99 2.06 2feiA7 GLU 57 HG2 0.01 0.11 0.01 -0.04 2.34 2.43 2feiA7 GLU 57 HG3 0.00 -0.00 0.09 -0.04 2.34 2.39 2feiA7 LEU 58 H 0.01 -0.10 -0.04 -0.55 8.37 7.70 2feiA7 LEU 58 HA 0.02 -0.01 0.29 -0.75 4.35 3.89 2feiA7 LEU 58 HB2 0.02 0.26 -0.38 -0.04 1.64 1.50 2feiA7 LEU 58 HB3 0.03 -0.02 0.11 -0.04 1.64 1.72 2feiA7 LEU 58 HG 0.02 -0.05 -0.01 -0.04 1.64 1.56 2feiA7 LEU 58 HD13 0.02 -0.04 -0.35 -0.04 0.93 0.51 2feiA7 LEU 58 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 2feiA7 GLU 59 H 0.03 0.22 0.17 -0.55 8.60 8.47 2feiA7 GLU 59 HA 0.04 0.17 0.78 -0.75 4.29 4.53 2feiA7 GLU 59 HB2 0.03 -0.04 0.01 -0.04 2.09 2.05 2feiA7 GLU 59 HB3 0.02 0.05 -0.13 -0.04 1.99 1.89 2feiA7 GLU 59 HG2 0.01 -0.05 0.09 -0.04 2.34 2.35 2feiA7 GLU 59 HG3 0.01 0.05 -0.08 -0.04 2.34 2.28 2feiA7 HIS 60 H 0.11 0.13 0.05 -0.55 8.41 8.16 2feiA7 HIS 60 HA 0.00 0.23 0.61 -0.75 4.63 4.73 2feiA7 HIS 60 HB2 0.00 0.04 -0.00 -0.04 3.26 3.26 2feiA7 HIS 60 HB3 0.00 0.00 0.09 -0.04 3.20 3.25 2feiA7 HIS 60 HD2 0.00 0.03 0.00 -0.04 6.97 6.96 2feiA7 HIS 60 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71