============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 8 1.040 -27.063 0.819 9.388 -99.200 -91.000 TRP6 8 1.020 -24.782 0.297 9.901 -99.200 -91.000 PHE 9 1.000 -24.941 4.375 4.113 -99.200 -91.000 PHE 15 1.000 -18.285 0.811 11.676 -99.200 -91.000 PHE 17 1.000 -23.214 -3.692 10.954 -99.200 -91.000 PHE 27 1.000 -18.186 -4.425 10.777 -99.200 -91.000 HIS 29 0.900 -13.700 -0.573 9.718 -99.200 -91.000 PHE 30 1.000 -11.139 2.303 7.327 -99.200 -91.000 PHE 38 1.000 -14.615 5.121 -4.318 -99.200 -91.000 PHE 49 1.000 -18.991 -9.095 0.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f52A13 MET 1 HA -0.04 -0.08 0.19 -0.75 4.52 3.83 2f52A13 MET 1 HB2 -0.04 -0.02 0.10 -0.04 2.15 2.15 2f52A13 MET 1 HB3 -0.05 0.01 -0.02 -0.04 2.03 1.92 2f52A13 MET 1 HG2 -0.02 -0.02 0.04 -0.04 2.63 2.59 2f52A13 MET 1 HG3 -0.02 -0.01 0.01 -0.04 2.56 2.50 2f52A13 MET 1 HE3 -0.03 0.00 -0.02 -0.04 2.10 2.02 2f52A13 LEU 2 H -0.12 0.23 0.16 -0.55 8.37 8.10 2f52A13 LEU 2 HA -0.12 0.17 0.93 -0.75 4.35 4.58 2f52A13 LEU 2 HB2 -0.21 0.29 0.14 -0.04 1.64 1.83 2f52A13 LEU 2 HB3 -0.11 -0.05 0.08 -0.04 1.64 1.52 2f52A13 LEU 2 HG -0.01 -0.02 0.00 -0.04 1.64 1.57 2f52A13 LEU 2 HD13 0.08 -0.07 0.02 -0.04 0.93 0.92 2f52A13 LEU 2 HD23 -0.02 0.05 -0.10 -0.04 0.89 0.78 2f52A13 GLU 3 H -0.18 0.18 0.21 -0.55 8.60 8.26 2f52A13 GLU 3 HA -0.40 0.27 1.13 -0.75 4.29 4.53 2f52A13 GLU 3 HB2 -0.11 -0.01 0.02 -0.04 2.09 1.94 2f52A13 GLU 3 HB3 -0.08 -0.04 0.00 -0.04 1.99 1.82 2f52A13 GLU 3 HG2 -0.11 0.13 0.07 -0.04 2.34 2.38 2f52A13 GLU 3 HG3 -0.11 0.00 -0.06 -0.04 2.34 2.13 2f52A13 GLY 4 H -0.19 0.83 0.37 -0.55 8.43 8.89 2f52A13 GLY 4 HA2 0.13 0.12 0.75 -0.51 4.01 4.50 2f52A13 GLY 4 HA3 0.48 -0.02 0.07 -0.51 4.01 4.03 2f52A13 LYS 5 H 0.15 0.44 0.17 -0.55 8.42 8.63 2f52A13 LYS 5 HA 0.10 0.19 0.82 -0.75 4.32 4.67 2f52A13 LYS 5 HB2 0.10 -0.02 0.06 -0.04 1.87 1.96 2f52A13 LYS 5 HB3 0.07 0.06 -0.06 -0.04 1.79 1.82 2f52A13 LYS 5 HG2 0.05 0.02 -0.14 -0.04 1.46 1.34 2f52A13 LYS 5 HG3 0.07 0.00 0.03 -0.04 1.46 1.52 2f52A13 LYS 5 HD2 0.05 -0.01 0.01 -0.04 1.69 1.70 2f52A13 LYS 5 HD3 0.04 0.04 -0.02 -0.04 1.68 1.70 2f52A13 LYS 5 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2f52A13 LYS 5 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2f52A13 VAL 6 H 0.09 0.51 0.03 -0.55 8.24 8.32 2f52A13 VAL 6 HA 0.17 0.06 0.54 -0.75 4.13 4.14 2f52A13 VAL 6 HB 0.04 -0.26 0.39 -0.04 2.12 2.26 2f52A13 VAL 6 HG13 0.08 -0.06 -0.43 -0.04 0.97 0.51 2f52A13 VAL 6 HG23 0.04 -0.03 0.01 -0.04 0.95 0.93 2f52A13 LYS 7 H 0.27 0.57 0.56 -0.55 8.42 9.26 2f52A13 LYS 7 HA 0.19 0.08 0.56 -0.75 4.32 4.39 2f52A13 LYS 7 HB2 0.18 -0.02 0.04 -0.04 1.87 2.03 2f52A13 LYS 7 HB3 0.31 0.07 0.06 -0.04 1.79 2.19 2f52A13 LYS 7 HG2 0.33 -0.01 -0.41 -0.04 1.46 1.34 2f52A13 LYS 7 HG3 0.18 -0.00 -0.01 -0.04 1.46 1.59 2f52A13 LYS 7 HD2 0.11 -0.00 -0.06 -0.04 1.69 1.69 2f52A13 LYS 7 HD3 0.13 -0.02 -0.10 -0.04 1.68 1.65 2f52A13 LYS 7 HE2 0.07 0.01 -0.04 -0.04 2.99 2.99 2f52A13 LYS 7 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 2f52A13 TRP 8 H 0.51 0.41 0.22 -0.55 7.97 8.57 2f52A13 TRP 8 HA 0.19 0.12 0.53 -0.75 4.62 4.70 2f52A13 TRP 8 HB2 0.10 0.13 0.05 -0.04 3.23 3.48 2f52A13 TRP 8 HB3 0.21 -0.06 -0.16 -0.04 3.23 3.18 2f52A13 TRP 8 HD1 -0.01 0.05 0.01 -0.04 7.22 7.22 2f52A13 TRP 8 HE1 -0.09 -0.00 -0.10 -0.04 10.20 9.97 2f52A13 TRP 8 HE3 0.19 -0.16 -0.04 -0.04 7.59 7.53 2f52A13 TRP 8 HZ2 -0.18 -0.02 -0.07 -0.04 7.44 7.14 2f52A13 TRP 8 HZ3 -1.37 0.00 -0.25 -0.04 7.13 5.47 2f52A13 TRP 8 HH2 -0.52 0.03 -0.08 -0.04 7.19 6.57 2f52A13 PHE 9 H -1.15 0.28 0.15 -0.55 8.34 7.06 2f52A13 PHE 9 HA -1.92 0.07 0.78 -0.75 4.62 2.80 2f52A13 PHE 9 HB2 -0.47 0.03 -0.14 -0.04 3.15 2.52 2f52A13 PHE 9 HB3 -0.36 -0.04 -0.58 -0.04 3.06 2.05 2f52A13 PHE 9 HD2 -0.29 -0.08 -0.26 -0.04 7.28 6.61 2f52A13 PHE 9 HE2 -0.14 -0.02 -0.01 -0.04 7.38 7.17 2f52A13 PHE 9 HZ -0.11 0.02 0.01 -0.04 7.32 7.20 2f52A13 ASN 10 H -1.19 0.52 0.26 -0.55 8.53 7.58 2f52A13 ASN 10 HA -0.75 0.22 1.05 -0.75 4.76 4.54 2f52A13 ASN 10 HB2 0.12 0.11 0.02 -0.04 2.88 3.09 2f52A13 ASN 10 HB3 -0.26 -0.02 0.26 -0.04 2.79 2.73 2f52A13 ASN 10 HD21 0.10 0.09 0.02 -0.04 7.03 7.20 2f52A13 ASN 10 HD22 -0.01 0.08 0.01 -0.04 7.74 7.78 2f52A13 SER 11 H -0.40 0.27 0.13 -0.55 8.46 7.92 2f52A13 SER 11 HA -0.04 0.09 0.35 -0.75 4.49 4.14 2f52A13 SER 11 HB2 -0.01 0.05 0.08 -0.04 3.95 4.02 2f52A13 SER 11 HB3 0.02 0.05 0.08 -0.04 3.93 4.03 2f52A13 GLU 12 H -0.16 -0.08 -0.49 -0.55 8.60 7.32 2f52A13 GLU 12 HA -0.05 0.20 0.62 -0.75 4.29 4.30 2f52A13 GLU 12 HB2 -0.06 -0.06 0.04 -0.04 2.09 1.97 2f52A13 GLU 12 HB3 -0.03 0.06 0.01 -0.04 1.99 1.99 2f52A13 GLU 12 HG2 -0.04 0.07 -0.05 -0.04 2.34 2.28 2f52A13 GLU 12 HG3 -0.08 -0.12 -0.04 -0.04 2.34 2.05 2f52A13 LYS 13 H -0.20 -0.06 -0.09 -0.55 8.42 7.52 2f52A13 LYS 13 HA -0.06 0.10 0.45 -0.75 4.32 4.06 2f52A13 LYS 13 HB2 -0.66 0.01 0.26 -0.04 1.87 1.44 2f52A13 LYS 13 HB3 -2.12 0.01 0.03 -0.04 1.79 -0.33 2f52A13 LYS 13 HG2 -0.01 0.06 0.03 -0.04 1.46 1.51 2f52A13 LYS 13 HG3 -0.05 -0.08 0.05 -0.04 1.46 1.34 2f52A13 LYS 13 HD2 0.44 -0.04 0.02 -0.04 1.69 2.07 2f52A13 LYS 13 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.63 2f52A13 LYS 13 HE2 0.17 -0.01 -0.02 -0.04 2.99 3.09 2f52A13 LYS 13 HE3 0.12 0.02 -0.03 -0.04 2.99 3.07 2f52A13 GLY 14 H -0.28 0.44 -0.05 -0.55 8.43 8.00 2f52A13 GLY 14 HA2 -0.00 0.03 0.21 -0.51 4.01 3.74 2f52A13 GLY 14 HA3 0.19 0.19 0.77 -0.51 4.01 4.65 2f52A13 PHE 15 H -0.69 0.09 0.01 -0.55 8.34 7.19 2f52A13 PHE 15 HA 0.07 0.16 0.68 -0.75 4.62 4.77 2f52A13 PHE 15 HB2 0.53 0.41 0.27 -0.04 3.15 4.32 2f52A13 PHE 15 HB3 0.42 -0.30 0.16 -0.04 3.06 3.30 2f52A13 PHE 15 HD2 0.25 0.03 -0.39 -0.04 7.28 7.12 2f52A13 PHE 15 HE2 0.09 0.16 -0.03 -0.04 7.38 7.56 2f52A13 PHE 15 HZ 0.11 0.02 -0.01 -0.04 7.32 7.39 2f52A13 GLY 16 H 0.27 0.52 0.21 -0.55 8.43 8.88 2f52A13 GLY 16 HA2 -0.42 0.02 0.89 -0.51 4.01 3.99 2f52A13 GLY 16 HA3 -0.03 0.02 0.33 -0.51 4.01 3.82 2f52A13 PHE 17 H 0.66 0.81 0.37 -0.55 8.34 9.63 2f52A13 PHE 17 HA 0.44 0.10 1.09 -0.75 4.62 5.49 2f52A13 PHE 17 HB2 0.51 -0.06 0.15 -0.04 3.15 3.71 2f52A13 PHE 17 HB3 0.24 0.06 -0.04 -0.04 3.06 3.28 2f52A13 PHE 17 HD2 -0.10 -0.03 -0.02 -0.04 7.28 7.10 2f52A13 PHE 17 HE2 -0.86 0.01 -0.09 -0.04 7.38 6.40 2f52A13 PHE 17 HZ -0.28 0.01 -0.09 -0.04 7.32 6.92 2f52A13 ILE 18 H 0.32 0.64 0.37 -0.55 8.25 9.04 2f52A13 ILE 18 HA 0.23 0.08 1.10 -0.75 4.18 4.83 2f52A13 ILE 18 HB 0.02 0.07 0.01 -0.04 1.89 1.94 2f52A13 ILE 18 HG12 0.17 0.03 -0.45 -0.04 1.49 1.20 2f52A13 ILE 18 HG13 0.14 -0.13 -0.44 -0.04 1.21 0.74 2f52A13 ILE 18 HG23 0.37 0.01 -0.57 -0.04 0.93 0.70 2f52A13 ILE 18 HD13 0.07 0.00 -0.24 -0.04 0.88 0.68 2f52A13 GLU 19 H 0.18 0.80 0.32 -0.55 8.60 9.36 2f52A13 GLU 19 HA 0.13 0.09 0.95 -0.75 4.29 4.71 2f52A13 GLU 19 HB2 0.11 -0.00 0.01 -0.04 2.09 2.16 2f52A13 GLU 19 HB3 0.12 0.02 0.16 -0.04 1.99 2.25 2f52A13 GLU 19 HG2 0.08 -0.07 -0.12 -0.04 2.34 2.19 2f52A13 GLU 19 HG3 0.08 0.13 -0.33 -0.04 2.34 2.18 2f52A13 VAL 20 H 0.14 0.26 0.13 -0.55 8.24 8.23 2f52A13 VAL 20 HA 0.13 0.10 0.83 -0.75 4.13 4.44 2f52A13 VAL 20 HB 0.13 0.04 0.07 -0.04 2.12 2.31 2f52A13 VAL 20 HG13 0.09 0.04 -0.03 -0.04 0.97 1.03 2f52A13 VAL 20 HG23 0.37 -0.02 -0.15 -0.04 0.95 1.11 2f52A13 GLU 21 H 0.06 0.18 0.21 -0.55 8.60 8.51 2f52A13 GLU 21 HA 0.04 0.02 0.47 -0.75 4.29 4.07 2f52A13 GLU 21 HB2 0.02 0.01 0.23 -0.04 2.09 2.31 2f52A13 GLU 21 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 2f52A13 GLU 21 HG2 0.04 0.00 0.01 -0.04 2.34 2.35 2f52A13 GLU 21 HG3 0.04 0.02 0.11 -0.04 2.34 2.48 2f52A13 GLY 22 H 0.03 0.21 0.25 -0.55 8.43 8.38 2f52A13 GLY 22 HA2 0.02 -0.04 0.35 -0.51 4.01 3.83 2f52A13 GLY 22 HA3 0.02 0.20 0.86 -0.51 4.01 4.59 2f52A13 GLN 23 H 0.05 0.48 -0.01 -0.55 8.47 8.44 2f52A13 GLN 23 HA 0.03 0.13 0.85 -0.75 4.36 4.62 2f52A13 GLN 23 HB2 0.08 0.04 -0.06 -0.04 2.15 2.17 2f52A13 GLN 23 HB3 0.05 -0.09 0.07 -0.04 2.02 2.01 2f52A13 GLN 23 HG2 0.04 0.02 -0.10 -0.04 2.40 2.31 2f52A13 GLN 23 HG3 0.04 -0.11 -0.78 -0.04 2.39 1.50 2f52A13 GLN 23 HE21 0.03 0.02 -0.06 -0.04 6.97 6.91 2f52A13 GLN 23 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.63 2f52A13 ASP 24 H 0.04 0.06 0.11 -0.55 8.40 8.06 2f52A13 ASP 24 HA 0.03 0.03 0.35 -0.75 4.63 4.29 2f52A13 ASP 24 HB2 0.03 0.04 0.07 -0.04 2.71 2.81 2f52A13 ASP 24 HB3 0.02 -0.07 0.22 -0.04 2.70 2.83 2f52A13 ASP 25 H 0.02 0.06 0.16 -0.55 8.40 8.10 2f52A13 ASP 25 HA 0.08 0.04 0.66 -0.75 4.63 4.65 2f52A13 ASP 25 HB2 -0.01 -0.02 0.11 -0.04 2.71 2.76 2f52A13 ASP 25 HB3 0.04 0.03 -0.04 -0.04 2.70 2.69 2f52A13 VAL 26 H 0.12 0.51 0.28 -0.55 8.24 8.61 2f52A13 VAL 26 HA 0.07 0.25 0.69 -0.75 4.13 4.38 2f52A13 VAL 26 HB -0.03 -0.04 -0.03 -0.04 2.12 1.98 2f52A13 VAL 26 HG13 -0.30 -0.02 -0.64 -0.04 0.97 -0.03 2f52A13 VAL 26 HG23 0.14 0.03 -0.30 -0.04 0.95 0.78 2f52A13 PHE 27 H 0.22 0.42 0.10 -0.55 8.34 8.54 2f52A13 PHE 27 HA 0.53 -0.00 0.79 -0.75 4.62 5.18 2f52A13 PHE 27 HB2 0.56 -0.02 0.04 -0.04 3.15 3.69 2f52A13 PHE 27 HB3 0.18 0.10 0.19 -0.04 3.06 3.48 2f52A13 PHE 27 HD2 0.15 0.12 -0.05 -0.04 7.28 7.45 2f52A13 PHE 27 HE2 0.11 -0.03 -0.08 -0.04 7.38 7.33 2f52A13 PHE 27 HZ -0.61 -0.05 -0.10 -0.04 7.32 6.51 2f52A13 VAL 28 H 0.20 0.22 0.37 -0.55 8.24 8.47 2f52A13 VAL 28 HA -0.38 0.02 0.74 -0.75 4.13 3.76 2f52A13 VAL 28 HB -0.29 0.00 -0.05 -0.04 2.12 1.75 2f52A13 VAL 28 HG13 0.06 0.03 -0.05 -0.04 0.97 0.97 2f52A13 VAL 28 HG23 -0.08 -0.02 -0.25 -0.04 0.95 0.56 2f52A13 HIS 29 H -0.28 0.20 0.24 -0.55 8.41 8.02 2f52A13 HIS 29 HA 0.09 0.16 0.93 -0.75 4.63 5.05 2f52A13 HIS 29 HB2 -0.58 0.10 -0.01 -0.04 3.26 2.74 2f52A13 HIS 29 HB3 -0.38 -0.06 0.10 -0.04 3.20 2.82 2f52A13 HIS 29 HD2 -0.47 0.01 0.01 -0.04 6.97 6.47 2f52A13 HIS 29 HE1 0.35 0.11 0.01 -0.04 7.75 8.18 2f52A13 PHE 30 H -0.42 0.22 0.17 -0.55 8.34 7.76 2f52A13 PHE 30 HA -0.14 0.15 0.42 -0.75 4.62 4.30 2f52A13 PHE 30 HB2 -0.15 -0.03 0.11 -0.04 3.15 3.03 2f52A13 PHE 30 HB3 -0.23 0.31 0.30 -0.04 3.06 3.39 2f52A13 PHE 30 HD2 -0.42 0.06 -0.11 -0.04 7.28 6.77 2f52A13 PHE 30 HE2 0.10 0.02 0.01 -0.04 7.38 7.47 2f52A13 PHE 30 HZ 0.03 0.01 0.03 -0.04 7.32 7.34 2f52A13 SER 31 H -2.61 0.03 -0.10 -0.55 8.46 5.23 2f52A13 SER 31 HA -0.66 0.10 0.39 -0.75 4.49 3.57 2f52A13 SER 31 HB2 -0.37 0.03 0.04 -0.04 3.95 3.61 2f52A13 SER 31 HB3 -1.20 -0.02 0.11 -0.04 3.93 2.79 2f52A13 ALA 32 H -0.34 0.01 -0.44 -0.55 8.40 7.09 2f52A13 ALA 32 HA -0.13 -0.10 0.41 -0.75 4.34 3.77 2f52A13 ALA 32 HB3 -0.17 0.05 0.11 -0.04 1.41 1.36 2f52A13 ILE 33 H -0.13 0.55 -0.30 -0.55 8.25 7.82 2f52A13 ILE 33 HA 0.01 0.19 0.94 -0.75 4.18 4.57 2f52A13 ILE 33 HB -0.00 0.08 0.08 -0.04 1.89 2.02 2f52A13 ILE 33 HG12 0.02 -0.06 -0.17 -0.04 1.49 1.24 2f52A13 ILE 33 HG13 -0.03 -0.14 -0.35 -0.04 1.21 0.65 2f52A13 ILE 33 HG23 0.07 -0.03 -0.04 -0.04 0.93 0.89 2f52A13 ILE 33 HD13 -0.02 0.12 -0.13 -0.04 0.88 0.81 2f52A13 GLN 34 H 0.05 0.27 0.25 -0.55 8.47 8.50 2f52A13 GLN 34 HA -0.02 0.19 0.98 -0.75 4.36 4.76 2f52A13 GLN 34 HB2 0.01 0.05 -0.05 -0.04 2.15 2.13 2f52A13 GLN 34 HB3 0.05 -0.02 0.08 -0.04 2.02 2.09 2f52A13 GLN 34 HG2 0.02 -0.05 -0.09 -0.04 2.40 2.24 2f52A13 GLN 34 HG3 0.00 0.01 0.10 -0.04 2.39 2.46 2f52A13 GLN 34 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.90 2f52A13 GLN 34 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 2f52A13 GLY 35 H -0.11 0.18 0.12 -0.55 8.43 8.08 2f52A13 GLY 35 HA2 -0.07 0.01 0.30 -0.51 4.01 3.75 2f52A13 GLY 35 HA3 -0.94 0.19 0.59 -0.51 4.01 3.35 2f52A13 GLU 36 H -0.26 0.24 0.06 -0.55 8.60 8.09 2f52A13 GLU 36 HA -0.24 0.17 0.98 -0.75 4.29 4.45 2f52A13 GLU 36 HB2 -0.07 0.02 -0.00 -0.04 2.09 1.99 2f52A13 GLU 36 HB3 -0.02 0.02 0.21 -0.04 1.99 2.16 2f52A13 GLU 36 HG2 -0.05 0.02 -0.18 -0.04 2.34 2.09 2f52A13 GLU 36 HG3 -0.07 0.01 0.03 -0.04 2.34 2.28 2f52A13 GLY 37 H -0.27 0.14 0.06 -0.55 8.43 7.80 2f52A13 GLY 37 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 2f52A13 GLY 37 HA3 0.08 0.27 0.88 -0.51 4.01 4.73 2f52A13 PHE 38 H -0.76 0.04 -0.25 -0.55 8.34 6.82 2f52A13 PHE 38 HA -0.04 0.21 0.65 -0.75 4.62 4.68 2f52A13 PHE 38 HB2 -0.04 0.06 0.08 -0.04 3.15 3.20 2f52A13 PHE 38 HB3 -0.03 0.07 -0.16 -0.04 3.06 2.90 2f52A13 PHE 38 HD2 -0.02 0.04 -0.30 -0.04 7.28 6.96 2f52A13 PHE 38 HE2 -0.01 0.16 0.01 -0.04 7.38 7.50 2f52A13 PHE 38 HZ -0.00 0.00 0.05 -0.04 7.32 7.33 2f52A13 LYS 39 H -0.23 -0.02 -0.07 -0.55 8.42 7.55 2f52A13 LYS 39 HA -0.12 0.14 0.20 -0.75 4.32 3.78 2f52A13 LYS 39 HB2 -0.11 -0.10 0.06 -0.04 1.87 1.68 2f52A13 LYS 39 HB3 0.01 0.04 -0.04 -0.04 1.79 1.75 2f52A13 LYS 39 HG2 -0.09 0.11 -0.08 -0.04 1.46 1.36 2f52A13 LYS 39 HG3 -0.28 0.06 0.04 -0.04 1.46 1.24 2f52A13 LYS 39 HD2 -0.11 -0.08 0.04 -0.04 1.69 1.49 2f52A13 LYS 39 HD3 0.12 0.02 -0.01 -0.04 1.68 1.77 2f52A13 LYS 39 HE2 0.00 -0.04 0.05 -0.04 2.99 2.96 2f52A13 LYS 39 HE3 -0.10 0.13 0.15 -0.04 2.99 3.13 2f52A13 THR 40 H -0.03 -0.05 -0.44 -0.55 8.28 7.21 2f52A13 THR 40 HA -0.00 0.04 0.35 -0.75 4.39 4.02 2f52A13 THR 40 HB 0.06 0.01 -0.16 -0.04 4.32 4.19 2f52A13 THR 40 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 2f52A13 LEU 41 H -0.06 0.03 -0.06 -0.55 8.37 7.74 2f52A13 LEU 41 HA -0.15 0.16 0.37 -0.75 4.35 3.97 2f52A13 LEU 41 HB2 -0.07 -0.11 -0.11 -0.04 1.64 1.31 2f52A13 LEU 41 HB3 -0.11 0.05 -0.13 -0.04 1.64 1.41 2f52A13 LEU 41 HG -0.01 0.03 -0.14 -0.04 1.64 1.49 2f52A13 LEU 41 HD13 -0.00 0.01 -0.31 -0.04 0.93 0.58 2f52A13 LEU 41 HD23 0.02 -0.02 -0.19 -0.04 0.89 0.65 2f52A13 GLU 42 H -0.30 0.16 0.07 -0.55 8.60 7.99 2f52A13 GLU 42 HA -1.83 0.15 0.75 -0.75 4.29 2.61 2f52A13 GLU 42 HB2 -0.34 0.06 -0.05 -0.04 2.09 1.71 2f52A13 GLU 42 HB3 -0.22 -0.03 -0.02 -0.04 1.99 1.68 2f52A13 GLU 42 HG2 -0.14 0.14 -0.09 -0.04 2.34 2.21 2f52A13 GLU 42 HG3 -0.25 -0.03 0.03 -0.04 2.34 2.05 2f52A13 GLU 43 H -0.10 0.14 0.06 -0.55 8.60 8.16 2f52A13 GLU 43 HA 0.14 0.03 0.23 -0.75 4.29 3.94 2f52A13 GLU 43 HB2 0.35 -0.14 0.04 -0.04 2.09 2.29 2f52A13 GLU 43 HB3 0.24 -0.02 0.14 -0.04 1.99 2.31 2f52A13 GLU 43 HG2 0.13 -0.01 -0.31 -0.04 2.34 2.11 2f52A13 GLU 43 HG3 0.21 0.25 -0.25 -0.04 2.34 2.50 2f52A13 GLY 44 H 0.09 0.69 0.31 -0.55 8.43 8.98 2f52A13 GLY 44 HA2 0.06 0.00 0.33 -0.51 4.01 3.90 2f52A13 GLY 44 HA3 0.04 0.13 0.70 -0.51 4.01 4.37 2f52A13 GLN 45 H -0.01 0.30 -0.37 -0.55 8.47 7.84 2f52A13 GLN 45 HA -0.01 0.08 0.59 -0.75 4.36 4.26 2f52A13 GLN 45 HB2 -0.09 -0.05 -0.03 -0.04 2.15 1.94 2f52A13 GLN 45 HB3 -0.06 -0.04 0.13 -0.04 2.02 2.00 2f52A13 GLN 45 HG2 -0.02 0.21 -0.10 -0.04 2.40 2.45 2f52A13 GLN 45 HG3 -0.04 -0.01 0.08 -0.04 2.39 2.38 2f52A13 GLN 45 HE21 -0.05 0.22 -0.06 -0.04 6.97 7.04 2f52A13 GLN 45 HE22 -0.06 -0.02 -0.04 -0.04 7.69 7.53 2f52A13 ALA 46 H 0.00 0.14 0.20 -0.55 8.40 8.20 2f52A13 ALA 46 HA 0.05 0.05 0.62 -0.75 4.34 4.30 2f52A13 ALA 46 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 2f52A13 VAL 47 H 0.07 0.62 0.44 -0.55 8.24 8.81 2f52A13 VAL 47 HA 0.04 0.12 0.97 -0.75 4.13 4.50 2f52A13 VAL 47 HB 0.20 0.01 -0.02 -0.04 2.12 2.26 2f52A13 VAL 47 HG13 0.07 0.06 -0.27 -0.04 0.97 0.78 2f52A13 VAL 47 HG23 0.36 -0.00 -0.12 -0.04 0.95 1.15 2f52A13 SER 48 H 0.05 0.45 0.41 -0.55 8.46 8.82 2f52A13 SER 48 HA -0.40 0.27 1.17 -0.75 4.49 4.78 2f52A13 SER 48 HB2 -0.13 0.09 0.15 -0.04 3.95 4.02 2f52A13 SER 48 HB3 -0.07 -0.07 0.05 -0.04 3.93 3.80 2f52A13 PHE 49 H -0.45 0.57 0.36 -0.55 8.34 8.26 2f52A13 PHE 49 HA -0.00 0.40 0.59 -0.75 4.62 4.85 2f52A13 PHE 49 HB2 -0.01 0.02 0.07 -0.04 3.15 3.19 2f52A13 PHE 49 HB3 -0.00 0.13 0.15 -0.04 3.06 3.30 2f52A13 PHE 49 HD2 0.01 0.08 -0.70 -0.04 7.28 6.62 2f52A13 PHE 49 HE2 0.04 -0.01 -0.32 -0.04 7.38 7.05 2f52A13 PHE 49 HZ 0.05 -0.07 -0.35 -0.04 7.32 6.91 2f52A13 GLU 50 H 0.22 0.50 0.25 -0.55 8.60 9.02 2f52A13 GLU 50 HA 0.12 0.15 0.90 -0.75 4.29 4.70 2f52A13 GLU 50 HB2 0.07 -0.06 0.01 -0.04 2.09 2.07 2f52A13 GLU 50 HB3 0.06 0.03 0.05 -0.04 1.99 2.09 2f52A13 GLU 50 HG2 0.05 -0.02 -0.10 -0.04 2.34 2.23 2f52A13 GLU 50 HG3 0.03 -0.00 -0.02 -0.04 2.34 2.31 2f52A13 ILE 51 H 0.11 0.15 0.14 -0.55 8.25 8.09 2f52A13 ILE 51 HA 0.08 0.33 0.85 -0.75 4.18 4.69 2f52A13 ILE 51 HB 0.09 -0.01 0.11 -0.04 1.89 2.03 2f52A13 ILE 51 HG12 0.11 0.03 -0.15 -0.04 1.49 1.43 2f52A13 ILE 51 HG13 0.27 -0.00 -0.23 -0.04 1.21 1.20 2f52A13 ILE 51 HG23 0.05 -0.03 -0.26 -0.04 0.93 0.64 2f52A13 ILE 51 HD13 0.11 0.00 -0.12 -0.04 0.88 0.83 2f52A13 VAL 52 H 0.00 0.55 0.28 -0.55 8.24 8.53 2f52A13 VAL 52 HA 0.01 0.17 0.87 -0.75 4.13 4.43 2f52A13 VAL 52 HB -0.02 0.00 -0.09 -0.04 2.12 1.97 2f52A13 VAL 52 HG13 -0.01 0.02 -0.22 -0.04 0.97 0.72 2f52A13 VAL 52 HG23 -0.05 0.03 -0.04 -0.04 0.95 0.85 2f52A13 GLU 53 H 0.01 0.20 0.04 -0.55 8.60 8.30 2f52A13 GLU 53 HA 0.01 0.10 0.48 -0.75 4.29 4.13 2f52A13 GLU 53 HB2 0.01 -0.03 0.15 -0.04 2.09 2.18 2f52A13 GLU 53 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 2f52A13 GLU 53 HG2 0.02 0.04 -0.08 -0.04 2.34 2.27 2f52A13 GLU 53 HG3 0.02 -0.05 -0.14 -0.04 2.34 2.13 2f52A13 GLY 54 H 0.01 0.64 0.09 -0.55 8.43 8.62 2f52A13 GLY 54 HA2 -0.00 0.14 0.63 -0.51 4.01 4.26 2f52A13 GLY 54 HA3 -0.00 -0.04 0.29 -0.51 4.01 3.75 2f52A13 ASN 55 H -0.00 0.09 0.11 -0.55 8.53 8.19 2f52A13 ASN 55 HA 0.00 0.11 0.35 -0.75 4.76 4.46 2f52A13 ASN 55 HB2 -0.00 0.02 0.13 -0.04 2.88 2.99 2f52A13 ASN 55 HB3 -0.00 -0.11 0.18 -0.04 2.79 2.82 2f52A13 ASN 55 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.95 2f52A13 ASN 55 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.71 2f52A13 ARG 56 H 0.01 0.02 -0.04 -0.55 8.46 7.90 2f52A13 ARG 56 HA 0.00 0.02 0.33 -0.75 4.34 3.94 2f52A13 ARG 56 HB2 0.05 -0.02 0.00 -0.04 1.90 1.88 2f52A13 ARG 56 HB3 0.04 0.03 -0.03 -0.04 1.80 1.80 2f52A13 ARG 56 HG2 0.00 0.02 0.05 -0.04 1.67 1.70 2f52A13 ARG 56 HG3 0.01 -0.07 0.07 -0.04 1.67 1.64 2f52A13 ARG 56 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 2f52A13 ARG 56 HD3 0.05 0.01 -0.01 -0.04 3.22 3.23 2f52A13 GLY 57 H 0.02 -0.04 -0.67 -0.55 8.43 7.19 2f52A13 GLY 57 HA2 0.02 0.08 0.22 -0.51 4.01 3.81 2f52A13 GLY 57 HA3 0.02 0.12 0.69 -0.51 4.01 4.34 2f52A13 PRO 58 HA 0.02 0.24 0.49 -0.51 4.44 4.68 2f52A13 PRO 58 HB2 0.04 0.03 -0.11 -0.04 2.28 2.19 2f52A13 PRO 58 HB3 0.03 -0.02 -0.00 -0.04 2.02 1.99 2f52A13 PRO 58 HG2 0.04 0.21 0.12 -0.04 2.03 2.36 2f52A13 PRO 58 HG3 0.03 -0.04 0.05 -0.04 2.03 2.03 2f52A13 PRO 58 HD2 0.03 0.13 0.25 -0.04 3.68 4.05 2f52A13 PRO 58 HD3 0.02 0.11 0.19 -0.04 3.65 3.93 2f52A13 GLN 59 H -0.01 0.30 0.39 -0.55 8.47 8.61 2f52A13 GLN 59 HA -0.04 0.05 0.82 -0.75 4.36 4.43 2f52A13 GLN 59 HB2 -0.10 -0.05 0.01 -0.04 2.15 1.97 2f52A13 GLN 59 HB3 -0.25 0.09 0.17 -0.04 2.02 1.99 2f52A13 GLN 59 HG2 0.09 0.07 -0.22 -0.04 2.40 2.30 2f52A13 GLN 59 HG3 0.01 0.11 -0.49 -0.04 2.39 1.98 2f52A13 GLN 59 HE21 0.13 0.02 -0.10 -0.04 6.97 6.98 2f52A13 GLN 59 HE22 0.02 -0.06 -0.03 -0.04 7.69 7.58 2f52A13 ALA 60 H -0.30 0.36 -0.08 -0.55 8.40 7.83 2f52A13 ALA 60 HA -0.37 0.23 0.64 -0.75 4.34 4.08 2f52A13 ALA 60 HB3 -0.74 -0.01 -0.15 -0.04 1.41 0.47 2f52A13 ALA 61 H 0.02 0.55 0.27 -0.55 8.40 8.70 2f52A13 ALA 61 HA -0.06 0.13 0.92 -0.75 4.34 4.57 2f52A13 ALA 61 HB3 0.00 -0.00 -0.06 -0.04 1.41 1.31 2f52A13 ASN 62 H -0.01 0.12 0.17 -0.55 8.53 8.26 2f52A13 ASN 62 HA 0.02 0.08 0.43 -0.75 4.76 4.53 2f52A13 ASN 62 HB2 0.05 -0.06 -0.17 -0.04 2.88 2.67 2f52A13 ASN 62 HB3 0.04 0.02 0.15 -0.04 2.79 2.96 2f52A13 ASN 62 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 2f52A13 ASN 62 HD22 0.01 0.00 -0.01 -0.04 7.74 7.70 2f52A13 VAL 63 H 0.03 0.96 0.21 -0.55 8.24 8.88 2f52A13 VAL 63 HA 0.24 0.52 0.93 -0.75 4.13 5.06 2f52A13 VAL 63 HB 0.01 0.08 -0.47 -0.04 2.12 1.69 2f52A13 VAL 63 HG13 0.09 -0.04 -0.29 -0.04 0.97 0.68 2f52A13 VAL 63 HG23 0.00 -0.04 -0.28 -0.04 0.95 0.59 2f52A13 THR 64 H 0.13 0.55 0.35 -0.55 8.28 8.75 2f52A13 THR 64 HA 0.07 0.16 0.97 -0.75 4.39 4.83 2f52A13 THR 64 HB 0.03 -0.05 0.13 -0.04 4.32 4.38 2f52A13 THR 64 HG23 0.01 0.01 -0.24 -0.04 1.22 0.96 2f52A13 LYS 65 H 0.07 0.18 0.11 -0.55 8.42 8.22 2f52A13 LYS 65 HA 0.03 0.08 0.60 -0.75 4.32 4.27 2f52A13 LYS 65 HB2 0.02 -0.03 0.17 -0.04 1.87 1.98 2f52A13 LYS 65 HB3 -0.03 0.04 0.00 -0.04 1.79 1.76 2f52A13 LYS 65 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.39 2f52A13 LYS 65 HG3 0.08 -0.03 -0.09 -0.04 1.46 1.39 2f52A13 LYS 65 HD2 0.20 -0.03 -0.03 -0.04 1.69 1.79 2f52A13 LYS 65 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 2f52A13 LYS 65 HE2 0.08 0.25 -0.25 -0.04 2.99 3.03 2f52A13 LYS 65 HE3 0.01 -0.23 -0.26 -0.04 2.99 2.47 2f52A13 GLU 66 H 0.00 0.44 0.42 -0.55 8.60 8.92 2f52A13 GLU 66 HA -0.03 0.07 0.60 -0.75 4.29 4.18 2f52A13 GLU 66 HB2 -0.01 0.05 -0.11 -0.04 2.09 1.98 2f52A13 GLU 66 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 2f52A13 GLU 66 HG2 -0.02 -0.01 -0.11 -0.04 2.34 2.15 2f52A13 GLU 66 HG3 -0.01 0.07 -0.02 -0.04 2.34 2.34 2f52A13 ALA 67 H -0.03 0.10 0.05 -0.55 8.40 7.97 2f52A13 ALA 67 HA -0.04 0.15 0.28 -0.75 4.34 3.98 2f52A13 ALA 67 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43