============================================================================= 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 -26.773 1.065 9.495 -99.200 -91.000 TRP6 8 1.020 -24.508 0.667 10.158 -99.200 -91.000 PHE 9 1.000 -24.301 4.353 4.572 -99.200 -91.000 PHE 15 1.000 -19.320 1.575 10.865 -99.200 -91.000 PHE 17 1.000 -23.531 -4.443 11.031 -99.200 -91.000 PHE 27 1.000 -17.648 -4.656 10.056 -99.200 -91.000 HIS 29 0.900 -13.240 -0.404 9.328 -99.200 -91.000 PHE 30 1.000 -11.664 2.821 7.065 -99.200 -91.000 PHE 38 1.000 -11.132 6.180 -2.358 -99.200 -91.000 PHE 49 1.000 -19.016 -8.979 0.640 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f52A11 MET 1 HA -0.03 -0.05 0.19 -0.75 4.52 3.88 2f52A11 MET 1 HB2 -0.00 -0.05 0.03 -0.04 2.15 2.08 2f52A11 MET 1 HB3 -0.01 -0.01 -0.01 -0.04 2.03 1.96 2f52A11 MET 1 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.61 2f52A11 MET 1 HG3 0.00 -0.02 0.02 -0.04 2.56 2.52 2f52A11 MET 1 HE3 -0.01 -0.00 0.03 -0.04 2.10 2.08 2f52A11 LEU 2 H -0.10 0.37 0.18 -0.55 8.37 8.28 2f52A11 LEU 2 HA -0.11 0.13 0.97 -0.75 4.35 4.59 2f52A11 LEU 2 HB2 -0.06 0.29 0.20 -0.04 1.64 2.03 2f52A11 LEU 2 HB3 -0.08 -0.08 0.01 -0.04 1.64 1.45 2f52A11 LEU 2 HG -0.01 0.07 -0.07 -0.04 1.64 1.58 2f52A11 LEU 2 HD13 0.01 0.02 -0.08 -0.04 0.93 0.85 2f52A11 LEU 2 HD23 0.08 -0.03 -0.04 -0.04 0.89 0.86 2f52A11 GLU 3 H -0.21 0.17 0.20 -0.55 8.60 8.22 2f52A11 GLU 3 HA -0.62 0.25 1.10 -0.75 4.29 4.27 2f52A11 GLU 3 HB2 -0.16 -0.03 -0.05 -0.04 2.09 1.81 2f52A11 GLU 3 HB3 -0.12 -0.06 0.04 -0.04 1.99 1.81 2f52A11 GLU 3 HG2 -0.17 0.32 0.09 -0.04 2.34 2.54 2f52A11 GLU 3 HG3 -0.17 -0.03 -0.04 -0.04 2.34 2.06 2f52A11 GLY 4 H -0.31 0.48 0.24 -0.55 8.43 8.29 2f52A11 GLY 4 HA2 0.09 0.22 0.92 -0.51 4.01 4.73 2f52A11 GLY 4 HA3 0.41 -0.06 -0.03 -0.51 4.01 3.82 2f52A11 LYS 5 H 0.12 0.58 0.28 -0.55 8.42 8.84 2f52A11 LYS 5 HA 0.07 0.24 0.89 -0.75 4.32 4.76 2f52A11 LYS 5 HB2 0.07 -0.06 0.10 -0.04 1.87 1.93 2f52A11 LYS 5 HB3 0.05 0.08 -0.09 -0.04 1.79 1.78 2f52A11 LYS 5 HG2 0.04 -0.01 -0.10 -0.04 1.46 1.35 2f52A11 LYS 5 HG3 0.03 0.01 -0.04 -0.04 1.46 1.42 2f52A11 LYS 5 HD2 0.02 0.07 -0.12 -0.04 1.69 1.61 2f52A11 LYS 5 HD3 0.03 0.09 -0.22 -0.04 1.68 1.53 2f52A11 LYS 5 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.90 2f52A11 LYS 5 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2f52A11 VAL 6 H 0.04 0.69 0.10 -0.55 8.24 8.52 2f52A11 VAL 6 HA 0.09 0.11 0.51 -0.75 4.13 4.08 2f52A11 VAL 6 HB -0.03 -0.18 0.33 -0.04 2.12 2.21 2f52A11 VAL 6 HG13 -0.01 -0.04 -0.38 -0.04 0.97 0.49 2f52A11 VAL 6 HG23 -0.05 -0.03 -0.02 -0.04 0.95 0.80 2f52A11 LYS 7 H 0.20 0.81 0.56 -0.55 8.42 9.43 2f52A11 LYS 7 HA 0.15 0.08 0.57 -0.75 4.32 4.36 2f52A11 LYS 7 HB2 0.14 -0.01 0.02 -0.04 1.87 1.99 2f52A11 LYS 7 HB3 0.25 0.02 -0.00 -0.04 1.79 2.02 2f52A11 LYS 7 HG2 0.31 -0.02 -0.42 -0.04 1.46 1.29 2f52A11 LYS 7 HG3 0.16 0.00 -0.02 -0.04 1.46 1.57 2f52A11 LYS 7 HD2 0.08 0.00 -0.06 -0.04 1.69 1.68 2f52A11 LYS 7 HD3 0.07 -0.04 -0.08 -0.04 1.68 1.59 2f52A11 LYS 7 HE2 0.05 0.02 -0.03 -0.04 2.99 2.99 2f52A11 LYS 7 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2f52A11 TRP 8 H 0.39 0.41 0.15 -0.55 7.97 8.37 2f52A11 TRP 8 HA 0.14 0.12 0.49 -0.75 4.62 4.62 2f52A11 TRP 8 HB2 0.08 0.16 0.04 -0.04 3.23 3.47 2f52A11 TRP 8 HB3 0.21 -0.09 -0.12 -0.04 3.23 3.18 2f52A11 TRP 8 HD1 -0.04 0.06 0.06 -0.04 7.22 7.26 2f52A11 TRP 8 HE1 -0.14 0.01 -0.04 -0.04 10.20 9.99 2f52A11 TRP 8 HE3 0.17 -0.38 -0.21 -0.04 7.59 7.13 2f52A11 TRP 8 HZ2 -0.21 -0.02 -0.12 -0.04 7.44 7.05 2f52A11 TRP 8 HZ3 -0.48 -0.03 -0.16 -0.04 7.13 6.42 2f52A11 TRP 8 HH2 -0.71 -0.01 -0.06 -0.04 7.19 6.36 2f52A11 PHE 9 H -2.03 0.25 0.17 -0.55 8.34 6.17 2f52A11 PHE 9 HA -2.05 0.04 0.95 -0.75 4.62 2.80 2f52A11 PHE 9 HB2 -0.65 0.14 -0.27 -0.04 3.15 2.34 2f52A11 PHE 9 HB3 -0.51 -0.04 -0.70 -0.04 3.06 1.77 2f52A11 PHE 9 HD2 -0.42 -0.03 -0.28 -0.04 7.28 6.52 2f52A11 PHE 9 HE2 -0.20 -0.01 -0.05 -0.04 7.38 7.08 2f52A11 PHE 9 HZ -0.16 0.01 -0.01 -0.04 7.32 7.12 2f52A11 ASN 10 H -1.77 0.53 0.35 -0.55 8.53 7.09 2f52A11 ASN 10 HA -0.73 0.19 0.94 -0.75 4.76 4.40 2f52A11 ASN 10 HB2 -0.04 0.07 0.08 -0.04 2.88 2.95 2f52A11 ASN 10 HB3 -0.77 -0.12 0.15 -0.04 2.79 2.00 2f52A11 ASN 10 HD21 0.47 0.04 0.03 -0.04 7.03 7.53 2f52A11 ASN 10 HD22 0.20 0.08 0.05 -0.04 7.74 8.04 2f52A11 SER 11 H -0.31 0.21 0.21 -0.55 8.46 8.02 2f52A11 SER 11 HA 0.02 0.18 0.57 -0.75 4.49 4.51 2f52A11 SER 11 HB2 0.01 0.08 0.09 -0.04 3.95 4.08 2f52A11 SER 11 HB3 -0.06 0.04 0.08 -0.04 3.93 3.94 2f52A11 GLU 12 H 0.01 -0.04 -0.13 -0.55 8.60 7.89 2f52A11 GLU 12 HA 0.06 0.13 0.40 -0.75 4.29 4.12 2f52A11 GLU 12 HB2 0.11 -0.02 0.13 -0.04 2.09 2.27 2f52A11 GLU 12 HB3 0.25 -0.13 0.11 -0.04 1.99 2.19 2f52A11 GLU 12 HG2 0.10 0.05 -0.13 -0.04 2.34 2.32 2f52A11 GLU 12 HG3 0.07 0.04 0.04 -0.04 2.34 2.44 2f52A11 LYS 13 H 0.49 -0.04 -0.09 -0.55 8.42 8.23 2f52A11 LYS 13 HA 0.08 0.24 0.73 -0.75 4.32 4.62 2f52A11 LYS 13 HB2 0.12 -0.06 -0.06 -0.04 1.87 1.82 2f52A11 LYS 13 HB3 0.16 0.04 0.07 -0.04 1.79 2.01 2f52A11 LYS 13 HG2 0.10 0.08 -0.07 -0.04 1.46 1.53 2f52A11 LYS 13 HG3 0.33 -0.16 -0.02 -0.04 1.46 1.57 2f52A11 LYS 13 HD2 -0.74 -0.04 -0.02 -0.04 1.69 0.85 2f52A11 LYS 13 HD3 -0.16 0.03 -0.02 -0.04 1.68 1.49 2f52A11 LYS 13 HE2 0.26 -0.04 -0.01 -0.04 2.99 3.16 2f52A11 LYS 13 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2f52A11 GLY 14 H 0.32 -0.05 -0.24 -0.55 8.43 7.91 2f52A11 GLY 14 HA2 0.10 0.11 0.40 -0.51 4.01 4.11 2f52A11 GLY 14 HA3 0.09 0.20 0.66 -0.51 4.01 4.46 2f52A11 PHE 15 H -0.21 0.35 0.33 -0.55 8.34 8.25 2f52A11 PHE 15 HA -0.14 0.17 0.57 -0.75 4.62 4.47 2f52A11 PHE 15 HB2 -0.10 0.32 0.32 -0.04 3.15 3.64 2f52A11 PHE 15 HB3 0.14 -0.20 0.02 -0.04 3.06 2.98 2f52A11 PHE 15 HD2 0.24 -0.01 -0.28 -0.04 7.28 7.19 2f52A11 PHE 15 HE2 0.29 -0.14 -0.01 -0.04 7.38 7.48 2f52A11 PHE 15 HZ 0.30 0.04 -0.00 -0.04 7.32 7.61 2f52A11 GLY 16 H -0.19 0.59 0.31 -0.55 8.43 8.59 2f52A11 GLY 16 HA2 -0.14 -0.14 0.51 -0.51 4.01 3.72 2f52A11 GLY 16 HA3 -0.19 0.23 0.61 -0.51 4.01 4.15 2f52A11 PHE 17 H 0.70 0.12 0.16 -0.55 8.34 8.77 2f52A11 PHE 17 HA 0.15 0.06 0.68 -0.75 4.62 4.75 2f52A11 PHE 17 HB2 0.24 -0.06 0.07 -0.04 3.15 3.35 2f52A11 PHE 17 HB3 0.16 0.07 -0.10 -0.04 3.06 3.15 2f52A11 PHE 17 HD2 0.27 0.01 -0.08 -0.04 7.28 7.43 2f52A11 PHE 17 HE2 -0.20 0.02 -0.06 -0.04 7.38 7.10 2f52A11 PHE 17 HZ 0.09 0.02 -0.06 -0.04 7.32 7.33 2f52A11 ILE 18 H 0.16 1.08 0.38 -0.55 8.25 9.32 2f52A11 ILE 18 HA 0.14 0.16 1.06 -0.75 4.18 4.78 2f52A11 ILE 18 HB -0.06 0.08 -0.10 -0.04 1.89 1.77 2f52A11 ILE 18 HG12 0.05 -0.03 -0.44 -0.04 1.49 1.03 2f52A11 ILE 18 HG13 -0.04 0.02 -0.54 -0.04 1.21 0.61 2f52A11 ILE 18 HG23 0.32 0.02 -0.60 -0.04 0.93 0.63 2f52A11 ILE 18 HD13 -0.09 0.01 -0.27 -0.04 0.88 0.49 2f52A11 GLU 19 H 0.13 0.96 0.37 -0.55 8.60 9.52 2f52A11 GLU 19 HA 0.12 0.13 0.93 -0.75 4.29 4.71 2f52A11 GLU 19 HB2 0.09 -0.02 0.01 -0.04 2.09 2.13 2f52A11 GLU 19 HB3 0.09 -0.00 0.19 -0.04 1.99 2.22 2f52A11 GLU 19 HG2 0.07 -0.06 -0.38 -0.04 2.34 1.92 2f52A11 GLU 19 HG3 0.07 0.15 -0.13 -0.04 2.34 2.38 2f52A11 VAL 20 H 0.13 0.40 0.16 -0.55 8.24 8.38 2f52A11 VAL 20 HA 0.11 0.19 0.89 -0.75 4.13 4.56 2f52A11 VAL 20 HB 0.11 -0.03 0.03 -0.04 2.12 2.19 2f52A11 VAL 20 HG13 0.06 0.06 -0.11 -0.04 0.97 0.94 2f52A11 VAL 20 HG23 0.34 0.00 -0.22 -0.04 0.95 1.03 2f52A11 GLU 21 H 0.03 0.27 0.24 -0.55 8.60 8.59 2f52A11 GLU 21 HA 0.03 0.00 0.41 -0.75 4.29 3.97 2f52A11 GLU 21 HB2 0.00 0.02 0.26 -0.04 2.09 2.34 2f52A11 GLU 21 HB3 0.01 0.00 0.09 -0.04 1.99 2.05 2f52A11 GLU 21 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 2f52A11 GLU 21 HG3 0.02 0.03 0.13 -0.04 2.34 2.48 2f52A11 GLY 22 H 0.03 0.23 0.31 -0.55 8.43 8.45 2f52A11 GLY 22 HA2 0.02 -0.05 0.36 -0.51 4.01 3.83 2f52A11 GLY 22 HA3 0.02 0.18 0.83 -0.51 4.01 4.53 2f52A11 GLN 23 H 0.05 0.53 0.04 -0.55 8.47 8.54 2f52A11 GLN 23 HA 0.04 0.15 0.93 -0.75 4.36 4.72 2f52A11 GLN 23 HB2 0.08 0.04 -0.04 -0.04 2.15 2.19 2f52A11 GLN 23 HB3 0.06 -0.09 0.08 -0.04 2.02 2.03 2f52A11 GLN 23 HG2 0.04 0.01 -0.11 -0.04 2.40 2.30 2f52A11 GLN 23 HG3 0.04 -0.11 -0.68 -0.04 2.39 1.60 2f52A11 GLN 23 HE21 0.04 0.01 -0.07 -0.04 6.97 6.90 2f52A11 GLN 23 HE22 0.06 -0.02 -0.07 -0.04 7.69 7.62 2f52A11 ASP 24 H 0.04 0.07 0.11 -0.55 8.40 8.08 2f52A11 ASP 24 HA 0.04 0.05 0.36 -0.75 4.63 4.33 2f52A11 ASP 24 HB2 0.03 -0.05 0.23 -0.04 2.71 2.88 2f52A11 ASP 24 HB3 0.02 0.01 0.16 -0.04 2.70 2.85 2f52A11 ASP 25 H 0.04 0.05 0.16 -0.55 8.40 8.10 2f52A11 ASP 25 HA 0.11 0.10 0.67 -0.75 4.63 4.75 2f52A11 ASP 25 HB2 0.06 -0.01 0.03 -0.04 2.71 2.75 2f52A11 ASP 25 HB3 0.03 -0.04 0.10 -0.04 2.70 2.76 2f52A11 VAL 26 H 0.15 1.14 0.44 -0.55 8.24 9.41 2f52A11 VAL 26 HA 0.14 0.22 0.83 -0.75 4.13 4.57 2f52A11 VAL 26 HB 0.01 -0.04 -0.05 -0.04 2.12 1.99 2f52A11 VAL 26 HG13 -0.08 0.04 -0.46 -0.04 0.97 0.43 2f52A11 VAL 26 HG23 0.15 0.02 -0.29 -0.04 0.95 0.79 2f52A11 PHE 27 H 0.33 0.37 0.15 -0.55 8.34 8.63 2f52A11 PHE 27 HA 0.13 -0.02 0.57 -0.75 4.62 4.55 2f52A11 PHE 27 HB2 0.34 -0.01 0.02 -0.04 3.15 3.46 2f52A11 PHE 27 HB3 0.15 0.13 0.14 -0.04 3.06 3.44 2f52A11 PHE 27 HD2 -0.19 -0.05 -0.14 -0.04 7.28 6.86 2f52A11 PHE 27 HE2 0.03 -0.02 -0.14 -0.04 7.38 7.22 2f52A11 PHE 27 HZ -0.06 -0.05 -0.15 -0.04 7.32 7.02 2f52A11 VAL 28 H -0.90 0.26 0.14 -0.55 8.24 7.19 2f52A11 VAL 28 HA -0.60 0.13 0.93 -0.75 4.13 3.83 2f52A11 VAL 28 HB -0.35 0.04 0.12 -0.04 2.12 1.89 2f52A11 VAL 28 HG13 -0.28 0.01 -0.16 -0.04 0.97 0.50 2f52A11 VAL 28 HG23 -0.41 0.02 -0.43 -0.04 0.95 0.09 2f52A11 HIS 29 H -0.32 0.24 0.16 -0.55 8.41 7.94 2f52A11 HIS 29 HA -0.11 0.12 0.88 -0.75 4.63 4.76 2f52A11 HIS 29 HB2 0.35 0.03 -0.00 -0.04 3.26 3.60 2f52A11 HIS 29 HB3 -0.13 0.01 0.06 -0.04 3.20 3.10 2f52A11 HIS 29 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.93 2f52A11 HIS 29 HE1 0.06 0.07 0.02 -0.04 7.75 7.86 2f52A11 PHE 30 H -0.29 0.14 0.15 -0.55 8.34 7.78 2f52A11 PHE 30 HA -0.20 0.05 0.51 -0.75 4.62 4.23 2f52A11 PHE 30 HB2 -0.16 0.05 0.26 -0.04 3.15 3.26 2f52A11 PHE 30 HB3 -0.21 0.13 0.30 -0.04 3.06 3.23 2f52A11 PHE 30 HD2 -0.41 -0.05 -0.12 -0.04 7.28 6.66 2f52A11 PHE 30 HE2 0.09 0.02 -0.00 -0.04 7.38 7.45 2f52A11 PHE 30 HZ 0.04 -0.00 0.04 -0.04 7.32 7.36 2f52A11 SER 31 H -2.73 0.04 -0.17 -0.55 8.46 5.05 2f52A11 SER 31 HA -0.48 0.14 0.33 -0.75 4.49 3.72 2f52A11 SER 31 HB2 -0.33 0.04 0.07 -0.04 3.95 3.68 2f52A11 SER 31 HB3 -1.45 -0.01 0.08 -0.04 3.93 2.51 2f52A11 ALA 32 H -0.36 0.50 -0.75 -0.55 8.40 7.24 2f52A11 ALA 32 HA -0.10 -0.06 0.42 -0.75 4.34 3.85 2f52A11 ALA 32 HB3 -0.15 -0.06 0.07 -0.04 1.41 1.23 2f52A11 ILE 33 H -0.16 0.55 -0.22 -0.55 8.25 7.87 2f52A11 ILE 33 HA -0.06 0.15 0.89 -0.75 4.18 4.41 2f52A11 ILE 33 HB -0.15 0.08 0.06 -0.04 1.89 1.83 2f52A11 ILE 33 HG12 -0.12 -0.09 -0.20 -0.04 1.49 1.04 2f52A11 ILE 33 HG13 -0.11 -0.12 -0.25 -0.04 1.21 0.69 2f52A11 ILE 33 HG23 -0.11 -0.03 0.03 -0.04 0.93 0.78 2f52A11 ILE 33 HD13 -0.13 0.05 -0.02 -0.04 0.88 0.73 2f52A11 GLN 34 H -0.03 0.27 0.23 -0.55 8.47 8.39 2f52A11 GLN 34 HA 0.01 0.01 0.37 -0.75 4.36 4.01 2f52A11 GLN 34 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 2f52A11 GLN 34 HB3 0.06 -0.05 0.06 -0.04 2.02 2.05 2f52A11 GLN 34 HG2 0.02 -0.01 0.08 -0.04 2.40 2.45 2f52A11 GLN 34 HG3 0.01 0.05 0.08 -0.04 2.39 2.49 2f52A11 GLN 34 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 2f52A11 GLN 34 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 2f52A11 GLY 35 H 0.10 0.07 0.20 -0.55 8.43 8.25 2f52A11 GLY 35 HA2 0.42 -0.00 0.39 -0.51 4.01 4.31 2f52A11 GLY 35 HA3 0.33 0.14 0.96 -0.51 4.01 4.93 2f52A11 GLU 36 H 0.40 0.14 0.17 -0.55 8.60 8.76 2f52A11 GLU 36 HA 0.15 0.17 0.59 -0.75 4.29 4.45 2f52A11 GLU 36 HB2 0.15 -0.02 0.07 -0.04 2.09 2.25 2f52A11 GLU 36 HB3 0.11 0.05 0.17 -0.04 1.99 2.28 2f52A11 GLU 36 HG2 0.08 0.05 0.03 -0.04 2.34 2.45 2f52A11 GLU 36 HG3 0.10 -0.09 0.07 -0.04 2.34 2.38 2f52A11 GLY 37 H 0.25 -0.11 -0.56 -0.55 8.43 7.46 2f52A11 GLY 37 HA2 0.49 0.14 0.12 -0.51 4.01 4.25 2f52A11 GLY 37 HA3 0.25 0.21 0.85 -0.51 4.01 4.82 2f52A11 PHE 38 H 0.26 -0.15 0.08 -0.55 8.34 7.98 2f52A11 PHE 38 HA -0.03 0.22 0.67 -0.75 4.62 4.72 2f52A11 PHE 38 HB2 -0.01 0.04 0.10 -0.04 3.15 3.23 2f52A11 PHE 38 HB3 -0.00 -0.04 0.02 -0.04 3.06 2.99 2f52A11 PHE 38 HD2 0.01 -0.13 0.02 -0.04 7.28 7.13 2f52A11 PHE 38 HE2 0.00 -0.05 0.03 -0.04 7.38 7.32 2f52A11 PHE 38 HZ -0.00 0.02 -0.05 -0.04 7.32 7.25 2f52A11 LYS 39 H -0.63 -0.00 -0.09 -0.55 8.42 7.13 2f52A11 LYS 39 HA -0.43 0.09 0.68 -0.75 4.32 3.91 2f52A11 LYS 39 HB2 -0.47 0.14 0.09 -0.04 1.87 1.59 2f52A11 LYS 39 HB3 -0.32 -0.02 -0.10 -0.04 1.79 1.32 2f52A11 LYS 39 HG2 -0.52 -0.00 -0.02 -0.04 1.46 0.87 2f52A11 LYS 39 HG3 -2.27 -0.15 -0.04 -0.04 1.46 -1.04 2f52A11 LYS 39 HD2 -0.28 0.34 -0.02 -0.04 1.69 1.68 2f52A11 LYS 39 HD3 -0.18 -0.08 -0.01 -0.04 1.68 1.37 2f52A11 LYS 39 HE2 0.21 -0.04 -0.05 -0.04 2.99 3.06 2f52A11 LYS 39 HE3 0.12 -0.02 -0.18 -0.04 2.99 2.87 2f52A11 THR 40 H -0.17 0.16 0.10 -0.55 8.28 7.83 2f52A11 THR 40 HA -0.09 0.18 0.86 -0.75 4.39 4.58 2f52A11 THR 40 HB -0.11 -0.04 0.05 -0.04 4.32 4.17 2f52A11 THR 40 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 2f52A11 LEU 41 H -0.17 0.14 -0.11 -0.55 8.37 7.69 2f52A11 LEU 41 HA -0.26 0.05 0.30 -0.75 4.35 3.69 2f52A11 LEU 41 HB2 -0.23 -0.08 -0.24 -0.04 1.64 1.05 2f52A11 LEU 41 HB3 -0.23 0.05 -0.17 -0.04 1.64 1.25 2f52A11 LEU 41 HG -0.16 0.01 -0.22 -0.04 1.64 1.23 2f52A11 LEU 41 HD13 -0.15 0.02 -0.26 -0.04 0.93 0.51 2f52A11 LEU 41 HD23 -0.13 0.00 -0.21 -0.04 0.89 0.51 2f52A11 GLU 42 H -0.37 0.14 0.07 -0.55 8.60 7.90 2f52A11 GLU 42 HA -1.80 0.18 0.79 -0.75 4.29 2.71 2f52A11 GLU 42 HB2 -0.40 0.07 -0.09 -0.04 2.09 1.63 2f52A11 GLU 42 HB3 -0.27 -0.04 -0.01 -0.04 1.99 1.63 2f52A11 GLU 42 HG2 -0.19 0.20 -0.18 -0.04 2.34 2.13 2f52A11 GLU 42 HG3 -0.28 -0.04 0.04 -0.04 2.34 2.01 2f52A11 GLU 43 H -0.23 0.14 0.03 -0.55 8.60 7.99 2f52A11 GLU 43 HA 0.07 0.03 0.17 -0.75 4.29 3.80 2f52A11 GLU 43 HB2 0.28 -0.11 0.02 -0.04 2.09 2.24 2f52A11 GLU 43 HB3 0.18 -0.01 0.11 -0.04 1.99 2.23 2f52A11 GLU 43 HG2 0.10 0.01 -0.34 -0.04 2.34 2.07 2f52A11 GLU 43 HG3 0.16 0.19 -0.34 -0.04 2.34 2.32 2f52A11 GLY 44 H 0.05 0.87 0.28 -0.55 8.43 9.08 2f52A11 GLY 44 HA2 0.04 0.01 0.32 -0.51 4.01 3.86 2f52A11 GLY 44 HA3 0.02 0.08 0.58 -0.51 4.01 4.18 2f52A11 GLN 45 H -0.06 0.32 -0.44 -0.55 8.47 7.75 2f52A11 GLN 45 HA -0.04 0.08 0.57 -0.75 4.36 4.21 2f52A11 GLN 45 HB2 -0.14 -0.03 -0.03 -0.04 2.15 1.91 2f52A11 GLN 45 HB3 -0.13 -0.01 0.12 -0.04 2.02 1.96 2f52A11 GLN 45 HG2 -0.06 0.15 -0.23 -0.04 2.40 2.21 2f52A11 GLN 45 HG3 -0.07 0.05 0.08 -0.04 2.39 2.41 2f52A11 GLN 45 HE21 -0.09 0.04 -0.02 -0.04 6.97 6.86 2f52A11 GLN 45 HE22 -0.12 0.01 -0.03 -0.04 7.69 7.50 2f52A11 ALA 46 H -0.02 0.16 0.22 -0.55 8.40 8.21 2f52A11 ALA 46 HA 0.02 0.16 0.81 -0.75 4.34 4.57 2f52A11 ALA 46 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 2f52A11 VAL 47 H 0.04 0.57 0.38 -0.55 8.24 8.68 2f52A11 VAL 47 HA -0.00 0.23 0.94 -0.75 4.13 4.55 2f52A11 VAL 47 HB 0.10 -0.06 -0.18 -0.04 2.12 1.94 2f52A11 VAL 47 HG13 -0.01 0.05 -0.37 -0.04 0.97 0.60 2f52A11 VAL 47 HG23 0.32 -0.01 -0.24 -0.04 0.95 0.99 2f52A11 SER 48 H 0.00 0.36 0.41 -0.55 8.46 8.68 2f52A11 SER 48 HA -0.38 0.23 1.13 -0.75 4.49 4.73 2f52A11 SER 48 HB2 -0.10 -0.04 0.05 -0.04 3.95 3.82 2f52A11 SER 48 HB3 -0.05 -0.09 0.17 -0.04 3.93 3.92 2f52A11 PHE 49 H -0.45 0.77 0.46 -0.55 8.34 8.57 2f52A11 PHE 49 HA -0.01 0.36 0.65 -0.75 4.62 4.86 2f52A11 PHE 49 HB2 -0.01 -0.05 0.09 -0.04 3.15 3.13 2f52A11 PHE 49 HB3 -0.03 0.11 0.09 -0.04 3.06 3.19 2f52A11 PHE 49 HD2 -0.01 0.07 -0.67 -0.04 7.28 6.62 2f52A11 PHE 49 HE2 0.01 -0.02 -0.31 -0.04 7.38 7.02 2f52A11 PHE 49 HZ 0.02 -0.08 -0.37 -0.04 7.32 6.85 2f52A11 GLU 50 H 0.23 0.44 0.30 -0.55 8.60 9.02 2f52A11 GLU 50 HA 0.13 0.15 0.91 -0.75 4.29 4.73 2f52A11 GLU 50 HB2 0.09 -0.06 0.02 -0.04 2.09 2.09 2f52A11 GLU 50 HB3 0.07 -0.01 0.12 -0.04 1.99 2.14 2f52A11 GLU 50 HG2 0.04 0.07 -0.03 -0.04 2.34 2.38 2f52A11 GLU 50 HG3 0.06 0.03 -0.06 -0.04 2.34 2.33 2f52A11 ILE 51 H 0.11 0.15 0.17 -0.55 8.25 8.13 2f52A11 ILE 51 HA 0.11 0.48 1.06 -0.75 4.18 5.08 2f52A11 ILE 51 HB 0.10 -0.03 0.08 -0.04 1.89 2.01 2f52A11 ILE 51 HG12 0.13 0.03 -0.15 -0.04 1.49 1.46 2f52A11 ILE 51 HG13 0.28 0.01 -0.34 -0.04 1.21 1.12 2f52A11 ILE 51 HG23 0.07 -0.03 -0.21 -0.04 0.93 0.72 2f52A11 ILE 51 HD13 0.14 -0.00 -0.13 -0.04 0.88 0.84 2f52A11 VAL 52 H 0.06 0.43 0.32 -0.55 8.24 8.50 2f52A11 VAL 52 HA 0.04 0.19 0.93 -0.75 4.13 4.53 2f52A11 VAL 52 HB 0.03 0.01 -0.06 -0.04 2.12 2.05 2f52A11 VAL 52 HG13 0.04 -0.00 -0.34 -0.04 0.97 0.62 2f52A11 VAL 52 HG23 0.04 -0.05 0.02 -0.04 0.95 0.92 2f52A11 GLU 53 H 0.03 0.18 0.04 -0.55 8.60 8.30 2f52A11 GLU 53 HA 0.03 0.12 0.44 -0.75 4.29 4.12 2f52A11 GLU 53 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 2f52A11 GLU 53 HB3 0.02 -0.02 0.18 -0.04 1.99 2.13 2f52A11 GLU 53 HG2 0.01 0.10 -0.13 -0.04 2.34 2.28 2f52A11 GLU 53 HG3 0.02 -0.01 -0.08 -0.04 2.34 2.23 2f52A11 GLY 54 H 0.02 0.59 0.04 -0.55 8.43 8.54 2f52A11 GLY 54 HA2 -0.00 0.10 0.49 -0.51 4.01 4.09 2f52A11 GLY 54 HA3 -0.01 -0.04 0.29 -0.51 4.01 3.74 2f52A11 ASN 55 H -0.02 0.10 0.11 -0.55 8.53 8.17 2f52A11 ASN 55 HA -0.01 0.11 0.34 -0.75 4.76 4.44 2f52A11 ASN 55 HB2 -0.02 0.02 0.12 -0.04 2.88 2.97 2f52A11 ASN 55 HB3 -0.03 -0.11 0.16 -0.04 2.79 2.77 2f52A11 ASN 55 HD21 -0.02 0.00 -0.04 -0.04 7.03 6.94 2f52A11 ASN 55 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69 2f52A11 ARG 56 H -0.04 0.00 -0.11 -0.55 8.46 7.76 2f52A11 ARG 56 HA -0.04 0.03 0.34 -0.75 4.34 3.92 2f52A11 ARG 56 HB2 -0.09 -0.03 -0.03 -0.04 1.90 1.71 2f52A11 ARG 56 HB3 -0.07 0.02 -0.04 -0.04 1.80 1.66 2f52A11 ARG 56 HG2 -0.07 0.03 0.02 -0.04 1.67 1.61 2f52A11 ARG 56 HG3 -0.08 -0.07 0.04 -0.04 1.67 1.52 2f52A11 ARG 56 HD2 -0.15 0.01 -0.03 -0.04 3.22 3.01 2f52A11 ARG 56 HD3 -0.13 -0.00 -0.02 -0.04 3.22 3.03 2f52A11 GLY 57 H -0.01 -0.02 -0.56 -0.55 8.43 7.28 2f52A11 GLY 57 HA2 0.01 0.08 0.18 -0.51 4.01 3.77 2f52A11 GLY 57 HA3 0.01 0.13 0.69 -0.51 4.01 4.34 2f52A11 PRO 58 HA 0.05 0.25 0.50 -0.51 4.44 4.73 2f52A11 PRO 58 HB2 0.08 0.02 -0.05 -0.04 2.28 2.29 2f52A11 PRO 58 HB3 0.06 -0.00 0.03 -0.04 2.02 2.06 2f52A11 PRO 58 HG2 0.08 0.07 0.15 -0.04 2.03 2.29 2f52A11 PRO 58 HG3 0.05 0.01 0.07 -0.04 2.03 2.12 2f52A11 PRO 58 HD2 0.04 0.14 0.23 -0.04 3.68 4.04 2f52A11 PRO 58 HD3 0.03 0.12 0.18 -0.04 3.65 3.94 2f52A11 GLN 59 H 0.07 0.28 0.44 -0.55 8.47 8.71 2f52A11 GLN 59 HA 0.22 0.12 0.91 -0.75 4.36 4.85 2f52A11 GLN 59 HB2 0.10 -0.04 0.02 -0.04 2.15 2.19 2f52A11 GLN 59 HB3 0.30 -0.01 0.07 -0.04 2.02 2.35 2f52A11 GLN 59 HG2 0.11 0.03 -0.23 -0.04 2.40 2.27 2f52A11 GLN 59 HG3 0.06 0.16 -0.44 -0.04 2.39 2.12 2f52A11 GLN 59 HE21 -0.16 0.01 -0.13 -0.04 6.97 6.65 2f52A11 GLN 59 HE22 -0.13 -0.04 -0.06 -0.04 7.69 7.42 2f52A11 ALA 60 H -0.04 0.57 0.31 -0.55 8.40 8.69 2f52A11 ALA 60 HA -0.23 0.30 0.77 -0.75 4.34 4.43 2f52A11 ALA 60 HB3 -0.81 -0.03 -0.07 -0.04 1.41 0.45 2f52A11 ALA 61 H 0.08 0.58 0.30 -0.55 8.40 8.80 2f52A11 ALA 61 HA -0.00 0.15 0.92 -0.75 4.34 4.65 2f52A11 ALA 61 HB3 0.05 -0.03 -0.05 -0.04 1.41 1.34 2f52A11 ASN 62 H 0.01 0.11 0.17 -0.55 8.53 8.27 2f52A11 ASN 62 HA 0.02 0.04 0.44 -0.75 4.76 4.50 2f52A11 ASN 62 HB2 0.06 -0.01 -0.15 -0.04 2.88 2.74 2f52A11 ASN 62 HB3 0.04 0.01 0.12 -0.04 2.79 2.92 2f52A11 ASN 62 HD21 0.03 0.00 -0.05 -0.04 7.03 6.97 2f52A11 ASN 62 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.70 2f52A11 VAL 63 H -0.00 1.06 0.31 -0.55 8.24 9.06 2f52A11 VAL 63 HA 0.20 0.58 0.90 -0.75 4.13 5.06 2f52A11 VAL 63 HB -0.06 0.01 -0.62 -0.04 2.12 1.41 2f52A11 VAL 63 HG13 -0.02 -0.05 -0.34 -0.04 0.97 0.52 2f52A11 VAL 63 HG23 -0.07 -0.01 -0.29 -0.04 0.95 0.54 2f52A11 THR 64 H 0.08 0.62 0.36 -0.55 8.28 8.79 2f52A11 THR 64 HA -0.01 0.11 0.96 -0.75 4.39 4.70 2f52A11 THR 64 HB -0.01 -0.08 0.19 -0.04 4.32 4.39 2f52A11 THR 64 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 2f52A11 LYS 65 H -0.03 0.15 0.09 -0.55 8.42 8.06 2f52A11 LYS 65 HA -0.03 0.08 0.49 -0.75 4.32 4.10 2f52A11 LYS 65 HB2 -0.05 -0.03 0.13 -0.04 1.87 1.87 2f52A11 LYS 65 HB3 -0.07 0.06 0.01 -0.04 1.79 1.75 2f52A11 LYS 65 HG2 -0.10 -0.01 -0.11 -0.04 1.46 1.21 2f52A11 LYS 65 HG3 -0.08 -0.03 0.00 -0.04 1.46 1.31 2f52A11 LYS 65 HD2 -0.12 -0.02 -0.03 -0.04 1.69 1.48 2f52A11 LYS 65 HD3 -0.10 0.02 -0.05 -0.04 1.68 1.51 2f52A11 LYS 65 HE2 -0.17 0.01 -0.36 -0.04 2.99 2.42 2f52A11 LYS 65 HE3 -0.18 0.01 -0.33 -0.04 2.99 2.45 2f52A11 GLU 66 H -0.02 0.73 0.54 -0.55 8.60 9.30 2f52A11 GLU 66 HA -0.02 0.12 0.77 -0.75 4.29 4.41 2f52A11 GLU 66 HB2 -0.03 -0.01 -0.13 -0.04 2.09 1.89 2f52A11 GLU 66 HB3 -0.03 -0.05 0.03 -0.04 1.99 1.90 2f52A11 GLU 66 HG2 -0.03 0.18 -0.03 -0.04 2.34 2.42 2f52A11 GLU 66 HG3 -0.04 -0.02 -0.18 -0.04 2.34 2.05 2f52A11 ALA 67 H -0.02 0.18 0.05 -0.55 8.40 8.07 2f52A11 ALA 67 HA -0.02 0.25 0.75 -0.75 4.34 4.57 2f52A11 ALA 67 HB3 -0.02 0.01 0.02 -0.04 1.41 1.39