============================================================================= 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 -27.122 0.763 9.565 -99.200 -91.000 TRP6 8 1.020 -24.884 0.177 10.189 -99.200 -91.000 PHE 9 1.000 -24.716 4.338 4.434 -99.200 -91.000 PHE 15 1.000 -18.206 0.765 11.793 -99.200 -91.000 PHE 17 1.000 -23.146 -4.294 11.083 -99.200 -91.000 PHE 27 1.000 -17.421 -4.816 9.896 -99.200 -91.000 HIS 29 0.900 -13.158 -0.699 9.536 -99.200 -91.000 PHE 30 1.000 -11.268 2.763 6.934 -99.200 -91.000 PHE 38 1.000 -16.103 5.464 -4.841 -99.200 -91.000 PHE 49 1.000 -18.895 -9.043 0.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f52A12 MET 1 HA -0.02 -0.10 0.16 -0.75 4.52 3.80 2f52A12 MET 1 HB2 -0.05 -0.02 -0.01 -0.04 2.15 2.03 2f52A12 MET 1 HB3 -0.07 -0.00 0.02 -0.04 2.03 1.94 2f52A12 MET 1 HG2 -0.01 -0.02 0.01 -0.04 2.63 2.57 2f52A12 MET 1 HG3 -0.02 -0.02 0.03 -0.04 2.56 2.51 2f52A12 MET 1 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.04 2f52A12 LEU 2 H -0.11 0.21 0.14 -0.55 8.37 8.07 2f52A12 LEU 2 HA -0.10 0.19 0.87 -0.75 4.35 4.55 2f52A12 LEU 2 HB2 -0.17 0.20 0.09 -0.04 1.64 1.72 2f52A12 LEU 2 HB3 -0.06 -0.07 0.12 -0.04 1.64 1.59 2f52A12 LEU 2 HG 0.00 -0.05 0.04 -0.04 1.64 1.59 2f52A12 LEU 2 HD13 0.10 -0.09 0.04 -0.04 0.93 0.94 2f52A12 LEU 2 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.78 2f52A12 GLU 3 H -0.18 0.18 0.20 -0.55 8.60 8.25 2f52A12 GLU 3 HA -0.44 0.32 1.07 -0.75 4.29 4.49 2f52A12 GLU 3 HB2 -0.10 -0.04 0.10 -0.04 2.09 2.01 2f52A12 GLU 3 HB3 -0.10 -0.02 -0.01 -0.04 1.99 1.82 2f52A12 GLU 3 HG2 -0.14 0.04 -0.05 -0.04 2.34 2.15 2f52A12 GLU 3 HG3 -0.14 0.05 -0.46 -0.04 2.34 1.74 2f52A12 GLY 4 H -0.25 0.67 0.33 -0.55 8.43 8.63 2f52A12 GLY 4 HA2 0.10 0.16 0.82 -0.51 4.01 4.59 2f52A12 GLY 4 HA3 0.43 -0.02 0.05 -0.51 4.01 3.95 2f52A12 LYS 5 H 0.13 0.52 0.19 -0.55 8.42 8.70 2f52A12 LYS 5 HA 0.07 0.21 0.84 -0.75 4.32 4.69 2f52A12 LYS 5 HB2 0.08 -0.02 0.08 -0.04 1.87 1.96 2f52A12 LYS 5 HB3 0.06 0.08 -0.10 -0.04 1.79 1.78 2f52A12 LYS 5 HG2 0.03 0.03 -0.17 -0.04 1.46 1.30 2f52A12 LYS 5 HG3 0.05 -0.03 -0.10 -0.04 1.46 1.34 2f52A12 LYS 5 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 2f52A12 LYS 5 HD3 0.03 0.05 -0.03 -0.04 1.68 1.69 2f52A12 LYS 5 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 2f52A12 LYS 5 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 2f52A12 VAL 6 H 0.07 0.65 -0.01 -0.55 8.24 8.40 2f52A12 VAL 6 HA 0.14 0.05 0.42 -0.75 4.13 3.98 2f52A12 VAL 6 HB 0.01 -0.23 0.26 -0.04 2.12 2.12 2f52A12 VAL 6 HG13 0.04 -0.03 -0.42 -0.04 0.97 0.52 2f52A12 VAL 6 HG23 -0.00 -0.00 -0.02 -0.04 0.95 0.88 2f52A12 LYS 7 H 0.24 0.63 0.61 -0.55 8.42 9.35 2f52A12 LYS 7 HA 0.18 0.08 0.56 -0.75 4.32 4.39 2f52A12 LYS 7 HB2 0.17 -0.01 0.05 -0.04 1.87 2.04 2f52A12 LYS 7 HB3 0.30 0.06 0.06 -0.04 1.79 2.16 2f52A12 LYS 7 HG2 0.16 -0.03 -0.08 -0.04 1.46 1.47 2f52A12 LYS 7 HG3 0.33 -0.01 -0.43 -0.04 1.46 1.31 2f52A12 LYS 7 HD2 0.18 0.01 0.10 -0.04 1.69 1.95 2f52A12 LYS 7 HD3 0.13 0.01 0.03 -0.04 1.68 1.80 2f52A12 LYS 7 HE2 0.08 0.01 -0.01 -0.04 2.99 3.03 2f52A12 LYS 7 HE3 0.07 -0.01 -0.04 -0.04 2.99 2.97 2f52A12 TRP 8 H 0.50 0.39 0.23 -0.55 7.97 8.54 2f52A12 TRP 8 HA 0.20 0.12 0.52 -0.75 4.62 4.70 2f52A12 TRP 8 HB2 0.11 0.14 0.07 -0.04 3.23 3.50 2f52A12 TRP 8 HB3 0.19 -0.06 -0.17 -0.04 3.23 3.15 2f52A12 TRP 8 HD1 0.00 0.05 0.01 -0.04 7.22 7.24 2f52A12 TRP 8 HE1 -0.07 0.00 -0.10 -0.04 10.20 9.99 2f52A12 TRP 8 HE3 0.30 -0.17 -0.02 -0.04 7.59 7.65 2f52A12 TRP 8 HZ2 -0.11 -0.01 -0.05 -0.04 7.44 7.24 2f52A12 TRP 8 HZ3 -0.78 -0.01 -0.19 -0.04 7.13 6.10 2f52A12 TRP 8 HH2 -0.27 0.03 -0.07 -0.04 7.19 6.84 2f52A12 PHE 9 H -1.04 0.28 0.16 -0.55 8.34 7.19 2f52A12 PHE 9 HA -1.91 0.07 0.83 -0.75 4.62 2.86 2f52A12 PHE 9 HB2 -0.50 0.06 -0.15 -0.04 3.15 2.52 2f52A12 PHE 9 HB3 -0.37 -0.04 -0.48 -0.04 3.06 2.13 2f52A12 PHE 9 HD2 -0.29 -0.11 -0.21 -0.04 7.28 6.63 2f52A12 PHE 9 HE2 -0.14 -0.04 -0.02 -0.04 7.38 7.14 2f52A12 PHE 9 HZ -0.11 0.00 -0.00 -0.04 7.32 7.17 2f52A12 ASN 10 H -1.25 0.47 0.27 -0.55 8.53 7.48 2f52A12 ASN 10 HA -0.73 0.22 1.03 -0.75 4.76 4.52 2f52A12 ASN 10 HB2 0.20 0.11 0.05 -0.04 2.88 3.20 2f52A12 ASN 10 HB3 -0.25 -0.02 0.27 -0.04 2.79 2.75 2f52A12 ASN 10 HD21 0.09 0.09 0.03 -0.04 7.03 7.20 2f52A12 ASN 10 HD22 -0.00 0.08 0.01 -0.04 7.74 7.79 2f52A12 SER 11 H -0.49 0.27 0.14 -0.55 8.46 7.84 2f52A12 SER 11 HA -0.06 0.08 0.32 -0.75 4.49 4.08 2f52A12 SER 11 HB2 -0.02 0.05 0.07 -0.04 3.95 4.00 2f52A12 SER 11 HB3 -0.06 0.05 0.09 -0.04 3.93 3.97 2f52A12 GLU 12 H -0.17 -0.06 -0.48 -0.55 8.60 7.34 2f52A12 GLU 12 HA -0.06 0.17 0.55 -0.75 4.29 4.20 2f52A12 GLU 12 HB2 -0.05 0.00 0.04 -0.04 2.09 2.03 2f52A12 GLU 12 HB3 -0.06 -0.07 0.04 -0.04 1.99 1.87 2f52A12 GLU 12 HG2 -0.01 0.05 -0.19 -0.04 2.34 2.15 2f52A12 GLU 12 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 2f52A12 LYS 13 H -0.20 -0.04 -0.09 -0.55 8.42 7.53 2f52A12 LYS 13 HA -0.04 0.10 0.47 -0.75 4.32 4.10 2f52A12 LYS 13 HB2 -0.61 -0.01 0.27 -0.04 1.87 1.47 2f52A12 LYS 13 HB3 -2.25 -0.02 0.02 -0.04 1.79 -0.49 2f52A12 LYS 13 HG2 0.06 0.06 0.05 -0.04 1.46 1.58 2f52A12 LYS 13 HG3 -0.03 -0.05 0.04 -0.04 1.46 1.38 2f52A12 LYS 13 HD2 0.29 -0.04 0.02 -0.04 1.69 1.92 2f52A12 LYS 13 HD3 0.07 0.02 -0.01 -0.04 1.68 1.72 2f52A12 LYS 13 HE2 0.23 0.02 -0.02 -0.04 2.99 3.18 2f52A12 LYS 13 HE3 0.16 0.02 -0.01 -0.04 2.99 3.12 2f52A12 GLY 14 H -0.30 0.49 -0.00 -0.55 8.43 8.07 2f52A12 GLY 14 HA2 -0.02 0.04 0.24 -0.51 4.01 3.75 2f52A12 GLY 14 HA3 0.14 0.19 0.81 -0.51 4.01 4.63 2f52A12 PHE 15 H -0.74 0.07 0.03 -0.55 8.34 7.14 2f52A12 PHE 15 HA -0.03 0.16 0.68 -0.75 4.62 4.68 2f52A12 PHE 15 HB2 0.24 0.36 0.36 -0.04 3.15 4.07 2f52A12 PHE 15 HB3 0.19 -0.25 0.20 -0.04 3.06 3.16 2f52A12 PHE 15 HD2 0.22 0.01 -0.36 -0.04 7.28 7.11 2f52A12 PHE 15 HE2 0.16 0.17 -0.02 -0.04 7.38 7.65 2f52A12 PHE 15 HZ 0.14 0.02 -0.00 -0.04 7.32 7.43 2f52A12 GLY 16 H 0.06 0.52 0.27 -0.55 8.43 8.73 2f52A12 GLY 16 HA2 -0.42 -0.00 0.76 -0.51 4.01 3.83 2f52A12 GLY 16 HA3 -0.11 0.05 0.38 -0.51 4.01 3.81 2f52A12 PHE 17 H 0.67 0.80 0.39 -0.55 8.34 9.65 2f52A12 PHE 17 HA 0.30 0.12 1.06 -0.75 4.62 5.35 2f52A12 PHE 17 HB2 0.47 -0.06 0.14 -0.04 3.15 3.66 2f52A12 PHE 17 HB3 0.23 0.07 -0.05 -0.04 3.06 3.28 2f52A12 PHE 17 HD2 0.00 0.00 -0.03 -0.04 7.28 7.21 2f52A12 PHE 17 HE2 -0.08 0.01 -0.06 -0.04 7.38 7.20 2f52A12 PHE 17 HZ 0.11 0.01 -0.07 -0.04 7.32 7.34 2f52A12 ILE 18 H 0.24 0.66 0.28 -0.55 8.25 8.89 2f52A12 ILE 18 HA 0.19 0.04 1.03 -0.75 4.18 4.69 2f52A12 ILE 18 HB -0.02 0.12 -0.11 -0.04 1.89 1.84 2f52A12 ILE 18 HG12 0.12 0.00 -0.46 -0.04 1.49 1.11 2f52A12 ILE 18 HG13 0.06 -0.11 -0.56 -0.04 1.21 0.55 2f52A12 ILE 18 HG23 0.32 0.04 -0.48 -0.04 0.93 0.77 2f52A12 ILE 18 HD13 0.01 0.02 -0.29 -0.04 0.88 0.58 2f52A12 GLU 19 H 0.16 0.78 0.29 -0.55 8.60 9.28 2f52A12 GLU 19 HA 0.12 0.09 0.98 -0.75 4.29 4.73 2f52A12 GLU 19 HB2 0.10 -0.02 0.01 -0.04 2.09 2.14 2f52A12 GLU 19 HB3 0.11 0.03 0.18 -0.04 1.99 2.26 2f52A12 GLU 19 HG2 0.08 -0.06 -0.41 -0.04 2.34 1.90 2f52A12 GLU 19 HG3 0.07 0.11 -0.14 -0.04 2.34 2.34 2f52A12 VAL 20 H 0.13 0.31 0.17 -0.55 8.24 8.30 2f52A12 VAL 20 HA 0.12 0.13 0.84 -0.75 4.13 4.46 2f52A12 VAL 20 HB 0.12 -0.00 0.08 -0.04 2.12 2.27 2f52A12 VAL 20 HG13 0.08 0.05 -0.03 -0.04 0.97 1.03 2f52A12 VAL 20 HG23 0.32 -0.01 -0.13 -0.04 0.95 1.09 2f52A12 GLU 21 H 0.04 0.23 0.24 -0.55 8.60 8.57 2f52A12 GLU 21 HA 0.04 0.03 0.49 -0.75 4.29 4.09 2f52A12 GLU 21 HB2 0.01 0.02 0.25 -0.04 2.09 2.33 2f52A12 GLU 21 HB3 0.02 0.01 0.08 -0.04 1.99 2.05 2f52A12 GLU 21 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 2f52A12 GLU 21 HG3 0.03 0.02 0.11 -0.04 2.34 2.46 2f52A12 GLY 22 H 0.03 0.27 0.26 -0.55 8.43 8.45 2f52A12 GLY 22 HA2 0.02 -0.04 0.34 -0.51 4.01 3.83 2f52A12 GLY 22 HA3 0.02 0.20 0.86 -0.51 4.01 4.58 2f52A12 GLN 23 H 0.05 0.38 -0.16 -0.55 8.47 8.20 2f52A12 GLN 23 HA 0.04 0.14 0.93 -0.75 4.36 4.71 2f52A12 GLN 23 HB2 0.09 0.03 -0.03 -0.04 2.15 2.20 2f52A12 GLN 23 HB3 0.06 -0.06 0.04 -0.04 2.02 2.02 2f52A12 GLN 23 HG2 0.04 0.08 -0.25 -0.04 2.40 2.23 2f52A12 GLN 23 HG3 0.05 -0.04 -0.35 -0.04 2.39 2.01 2f52A12 GLN 23 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.93 2f52A12 GLN 23 HE22 0.04 0.03 -0.06 -0.04 7.69 7.65 2f52A12 ASP 24 H 0.04 0.06 0.11 -0.55 8.40 8.06 2f52A12 ASP 24 HA 0.03 0.04 0.34 -0.75 4.63 4.29 2f52A12 ASP 24 HB2 0.04 0.06 0.06 -0.04 2.71 2.82 2f52A12 ASP 24 HB3 0.02 -0.08 0.22 -0.04 2.70 2.82 2f52A12 ASP 25 H 0.03 0.06 0.16 -0.55 8.40 8.11 2f52A12 ASP 25 HA 0.08 0.03 0.64 -0.75 4.63 4.63 2f52A12 ASP 25 HB2 -0.00 -0.02 0.13 -0.04 2.71 2.78 2f52A12 ASP 25 HB3 0.04 0.03 -0.04 -0.04 2.70 2.69 2f52A12 VAL 26 H 0.12 0.48 0.34 -0.55 8.24 8.64 2f52A12 VAL 26 HA 0.10 0.17 0.70 -0.75 4.13 4.35 2f52A12 VAL 26 HB 0.02 -0.04 -0.04 -0.04 2.12 2.01 2f52A12 VAL 26 HG13 -0.23 0.05 -0.48 -0.04 0.97 0.28 2f52A12 VAL 26 HG23 0.13 0.02 -0.25 -0.04 0.95 0.81 2f52A12 PHE 27 H 0.28 0.58 0.16 -0.55 8.34 8.81 2f52A12 PHE 27 HA 0.45 0.01 0.69 -0.75 4.62 5.02 2f52A12 PHE 27 HB2 0.64 -0.01 0.09 -0.04 3.15 3.82 2f52A12 PHE 27 HB3 0.18 0.20 0.21 -0.04 3.06 3.61 2f52A12 PHE 27 HD2 -0.06 -0.00 -0.01 -0.04 7.28 7.17 2f52A12 PHE 27 HE2 0.02 -0.04 -0.06 -0.04 7.38 7.26 2f52A12 PHE 27 HZ -0.02 -0.10 -0.15 -0.04 7.32 7.01 2f52A12 VAL 28 H -0.67 0.52 0.40 -0.55 8.24 7.94 2f52A12 VAL 28 HA -0.77 0.10 0.93 -0.75 4.13 3.64 2f52A12 VAL 28 HB -0.24 -0.02 -0.03 -0.04 2.12 1.78 2f52A12 VAL 28 HG13 -0.22 -0.01 -0.18 -0.04 0.97 0.52 2f52A12 VAL 28 HG23 -0.31 0.04 -0.46 -0.04 0.95 0.17 2f52A12 HIS 29 H -0.42 0.24 0.18 -0.55 8.41 7.87 2f52A12 HIS 29 HA 0.09 0.18 0.96 -0.75 4.63 5.11 2f52A12 HIS 29 HB2 0.22 0.06 0.00 -0.04 3.26 3.50 2f52A12 HIS 29 HB3 -0.15 -0.06 0.09 -0.04 3.20 3.03 2f52A12 HIS 29 HD2 -0.42 -0.03 0.00 -0.04 6.97 6.48 2f52A12 HIS 29 HE1 0.18 0.08 0.03 -0.04 7.75 7.99 2f52A12 PHE 30 H -0.37 0.22 0.18 -0.55 8.34 7.82 2f52A12 PHE 30 HA -0.13 0.11 0.43 -0.75 4.62 4.28 2f52A12 PHE 30 HB2 -0.12 0.02 0.14 -0.04 3.15 3.15 2f52A12 PHE 30 HB3 -0.20 0.27 0.32 -0.04 3.06 3.40 2f52A12 PHE 30 HD2 -0.42 0.06 -0.07 -0.04 7.28 6.81 2f52A12 PHE 30 HE2 0.11 0.02 0.02 -0.04 7.38 7.49 2f52A12 PHE 30 HZ 0.05 0.01 0.03 -0.04 7.32 7.37 2f52A12 SER 31 H -2.39 0.04 -0.08 -0.55 8.46 5.48 2f52A12 SER 31 HA -0.66 0.13 0.41 -0.75 4.49 3.62 2f52A12 SER 31 HB2 -1.26 -0.01 0.12 -0.04 3.95 2.76 2f52A12 SER 31 HB3 -0.32 -0.05 0.01 -0.04 3.93 3.54 2f52A12 ALA 32 H -0.25 0.05 -0.54 -0.55 8.40 7.11 2f52A12 ALA 32 HA -0.09 -0.08 0.42 -0.75 4.34 3.84 2f52A12 ALA 32 HB3 -0.14 -0.01 0.09 -0.04 1.41 1.31 2f52A12 ILE 33 H -0.14 0.61 -0.47 -0.55 8.25 7.69 2f52A12 ILE 33 HA 0.00 0.21 0.97 -0.75 4.18 4.61 2f52A12 ILE 33 HB 0.00 0.07 0.00 -0.04 1.89 1.93 2f52A12 ILE 33 HG12 -0.04 -0.08 -0.21 -0.04 1.49 1.12 2f52A12 ILE 33 HG13 -0.08 -0.18 -0.54 -0.04 1.21 0.36 2f52A12 ILE 33 HG23 0.05 0.01 -0.09 -0.04 0.93 0.86 2f52A12 ILE 33 HD13 -0.07 -0.01 -0.13 -0.04 0.88 0.63 2f52A12 GLN 34 H 0.04 0.25 0.22 -0.55 8.47 8.43 2f52A12 GLN 34 HA -0.01 0.20 0.96 -0.75 4.36 4.76 2f52A12 GLN 34 HB2 0.03 0.01 0.06 -0.04 2.15 2.22 2f52A12 GLN 34 HB3 0.01 -0.08 0.06 -0.04 2.02 1.96 2f52A12 GLN 34 HG2 -0.00 0.01 -0.02 -0.04 2.40 2.36 2f52A12 GLN 34 HG3 -0.01 0.06 -0.38 -0.04 2.39 2.02 2f52A12 GLN 34 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.95 2f52A12 GLN 34 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 2f52A12 GLY 35 H -0.10 0.16 0.12 -0.55 8.43 8.07 2f52A12 GLY 35 HA2 -0.07 0.01 0.30 -0.51 4.01 3.74 2f52A12 GLY 35 HA3 -0.72 0.21 0.51 -0.51 4.01 3.50 2f52A12 GLU 36 H -0.47 0.26 0.09 -0.55 8.60 7.93 2f52A12 GLU 36 HA -0.29 0.15 0.99 -0.75 4.29 4.39 2f52A12 GLU 36 HB2 -0.05 0.03 0.16 -0.04 2.09 2.18 2f52A12 GLU 36 HB3 -0.08 0.03 0.03 -0.04 1.99 1.93 2f52A12 GLU 36 HG2 -0.10 0.07 -0.08 -0.04 2.34 2.19 2f52A12 GLU 36 HG3 -0.08 -0.07 -0.20 -0.04 2.34 1.95 2f52A12 GLY 37 H -0.23 0.17 0.11 -0.55 8.43 7.93 2f52A12 GLY 37 HA2 -0.03 0.02 0.34 -0.51 4.01 3.83 2f52A12 GLY 37 HA3 0.05 0.24 0.76 -0.51 4.01 4.55 2f52A12 PHE 38 H -0.68 0.03 -0.48 -0.55 8.34 6.65 2f52A12 PHE 38 HA -0.04 0.14 0.53 -0.75 4.62 4.50 2f52A12 PHE 38 HB2 -0.06 0.06 0.07 -0.04 3.15 3.18 2f52A12 PHE 38 HB3 -0.04 0.09 -0.21 -0.04 3.06 2.87 2f52A12 PHE 38 HD2 -0.03 0.06 -0.25 -0.04 7.28 7.01 2f52A12 PHE 38 HE2 -0.02 0.15 0.04 -0.04 7.38 7.52 2f52A12 PHE 38 HZ -0.01 0.01 0.06 -0.04 7.32 7.34 2f52A12 LYS 39 H -0.19 0.02 -0.08 -0.55 8.42 7.62 2f52A12 LYS 39 HA -0.13 0.15 0.17 -0.75 4.32 3.76 2f52A12 LYS 39 HB2 -0.09 -0.07 0.03 -0.04 1.87 1.69 2f52A12 LYS 39 HB3 -0.02 0.05 -0.02 -0.04 1.79 1.76 2f52A12 LYS 39 HG2 -0.17 0.13 0.01 -0.04 1.46 1.39 2f52A12 LYS 39 HG3 -0.23 -0.23 0.06 -0.04 1.46 1.02 2f52A12 LYS 39 HD2 -0.09 -0.01 0.09 -0.04 1.69 1.64 2f52A12 LYS 39 HD3 -0.09 -0.05 0.03 -0.04 1.68 1.53 2f52A12 LYS 39 HE2 0.10 0.09 0.00 -0.04 2.99 3.14 2f52A12 LYS 39 HE3 0.07 -0.00 0.05 -0.04 2.99 3.07 2f52A12 THR 40 H -0.02 -0.06 -0.48 -0.55 8.28 7.16 2f52A12 THR 40 HA -0.01 0.04 0.36 -0.75 4.39 4.02 2f52A12 THR 40 HB 0.10 0.01 -0.13 -0.04 4.32 4.26 2f52A12 THR 40 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.11 2f52A12 LEU 41 H -0.11 0.06 -0.04 -0.55 8.37 7.73 2f52A12 LEU 41 HA -0.19 0.13 0.32 -0.75 4.35 3.85 2f52A12 LEU 41 HB2 -0.17 -0.10 -0.13 -0.04 1.64 1.20 2f52A12 LEU 41 HB3 -0.21 0.02 -0.25 -0.04 1.64 1.16 2f52A12 LEU 41 HG -0.06 0.04 -0.16 -0.04 1.64 1.41 2f52A12 LEU 41 HD13 -0.03 0.01 -0.25 -0.04 0.93 0.61 2f52A12 LEU 41 HD23 -0.07 -0.02 -0.24 -0.04 0.89 0.52 2f52A12 GLU 42 H -0.32 0.17 0.06 -0.55 8.60 7.96 2f52A12 GLU 42 HA -1.20 0.10 0.67 -0.75 4.29 3.12 2f52A12 GLU 42 HB2 -0.25 0.06 -0.01 -0.04 2.09 1.85 2f52A12 GLU 42 HB3 -0.19 -0.03 0.05 -0.04 1.99 1.77 2f52A12 GLU 42 HG2 -0.11 0.20 -0.24 -0.04 2.34 2.14 2f52A12 GLU 42 HG3 -0.13 -0.04 0.00 -0.04 2.34 2.13 2f52A12 GLU 43 H -0.18 0.13 0.06 -0.55 8.60 8.07 2f52A12 GLU 43 HA 0.09 -0.03 0.13 -0.75 4.29 3.73 2f52A12 GLU 43 HB2 0.39 -0.13 0.06 -0.04 2.09 2.37 2f52A12 GLU 43 HB3 0.21 -0.01 0.11 -0.04 1.99 2.25 2f52A12 GLU 43 HG2 0.14 0.00 -0.26 -0.04 2.34 2.18 2f52A12 GLU 43 HG3 0.21 0.09 -0.51 -0.04 2.34 2.09 2f52A12 GLY 44 H 0.07 0.68 0.28 -0.55 8.43 8.92 2f52A12 GLY 44 HA2 0.05 0.00 0.32 -0.51 4.01 3.87 2f52A12 GLY 44 HA3 0.03 0.11 0.67 -0.51 4.01 4.31 2f52A12 GLN 45 H -0.04 0.45 -0.26 -0.55 8.47 8.08 2f52A12 GLN 45 HA -0.03 0.05 0.57 -0.75 4.36 4.20 2f52A12 GLN 45 HB2 -0.10 -0.03 0.05 -0.04 2.15 2.02 2f52A12 GLN 45 HB3 -0.09 -0.06 0.14 -0.04 2.02 1.98 2f52A12 GLN 45 HG2 -0.08 -0.07 -0.01 -0.04 2.40 2.20 2f52A12 GLN 45 HG3 -0.04 0.19 -0.14 -0.04 2.39 2.36 2f52A12 GLN 45 HE21 -0.05 0.51 0.24 -0.04 6.97 7.63 2f52A12 GLN 45 HE22 -0.06 -0.21 0.12 -0.04 7.69 7.50 2f52A12 ALA 46 H -0.01 0.14 0.23 -0.55 8.40 8.21 2f52A12 ALA 46 HA 0.03 0.17 0.81 -0.75 4.34 4.59 2f52A12 ALA 46 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 2f52A12 VAL 47 H 0.04 0.64 0.44 -0.55 8.24 8.81 2f52A12 VAL 47 HA -0.00 0.12 1.05 -0.75 4.13 4.55 2f52A12 VAL 47 HB 0.13 -0.01 -0.12 -0.04 2.12 2.08 2f52A12 VAL 47 HG13 0.03 0.05 -0.35 -0.04 0.97 0.67 2f52A12 VAL 47 HG23 0.35 -0.02 -0.22 -0.04 0.95 1.01 2f52A12 SER 48 H -0.01 0.56 0.48 -0.55 8.46 8.95 2f52A12 SER 48 HA -0.45 0.32 1.13 -0.75 4.49 4.74 2f52A12 SER 48 HB2 -0.10 -0.05 0.05 -0.04 3.95 3.80 2f52A12 SER 48 HB3 -0.06 -0.06 0.14 -0.04 3.93 3.92 2f52A12 PHE 49 H -0.47 0.43 0.29 -0.55 8.34 8.04 2f52A12 PHE 49 HA -0.01 0.29 0.51 -0.75 4.62 4.66 2f52A12 PHE 49 HB2 -0.01 -0.06 0.11 -0.04 3.15 3.15 2f52A12 PHE 49 HB3 -0.02 0.15 0.09 -0.04 3.06 3.25 2f52A12 PHE 49 HD2 -0.00 0.05 -0.68 -0.04 7.28 6.61 2f52A12 PHE 49 HE2 0.01 -0.02 -0.31 -0.04 7.38 7.02 2f52A12 PHE 49 HZ 0.03 -0.08 -0.35 -0.04 7.32 6.88 2f52A12 GLU 50 H 0.21 0.32 0.20 -0.55 8.60 8.79 2f52A12 GLU 50 HA 0.13 0.13 0.80 -0.75 4.29 4.60 2f52A12 GLU 50 HB2 0.08 -0.05 0.01 -0.04 2.09 2.09 2f52A12 GLU 50 HB3 0.07 0.03 0.07 -0.04 1.99 2.12 2f52A12 GLU 50 HG2 0.07 0.00 -0.03 -0.04 2.34 2.34 2f52A12 GLU 50 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 2f52A12 ILE 51 H 0.11 0.14 0.15 -0.55 8.25 8.11 2f52A12 ILE 51 HA 0.09 0.31 0.91 -0.75 4.18 4.74 2f52A12 ILE 51 HB 0.11 -0.02 0.11 -0.04 1.89 2.05 2f52A12 ILE 51 HG12 0.13 -0.02 -0.11 -0.04 1.49 1.45 2f52A12 ILE 51 HG13 0.10 0.03 -0.09 -0.04 1.21 1.22 2f52A12 ILE 51 HG23 0.06 -0.02 -0.23 -0.04 0.93 0.70 2f52A12 ILE 51 HD13 0.36 -0.02 -0.29 -0.04 0.88 0.89 2f52A12 VAL 52 H 0.04 0.64 0.30 -0.55 8.24 8.67 2f52A12 VAL 52 HA 0.03 0.17 0.91 -0.75 4.13 4.50 2f52A12 VAL 52 HB 0.03 0.00 -0.08 -0.04 2.12 2.02 2f52A12 VAL 52 HG13 0.03 -0.01 -0.30 -0.04 0.97 0.65 2f52A12 VAL 52 HG23 0.04 -0.00 -0.00 -0.04 0.95 0.94 2f52A12 GLU 53 H 0.03 0.20 0.05 -0.55 8.60 8.33 2f52A12 GLU 53 HA 0.03 0.11 0.56 -0.75 4.29 4.24 2f52A12 GLU 53 HB2 0.02 -0.02 0.14 -0.04 2.09 2.18 2f52A12 GLU 53 HB3 0.02 0.07 0.00 -0.04 1.99 2.04 2f52A12 GLU 53 HG2 0.03 0.02 -0.10 -0.04 2.34 2.25 2f52A12 GLU 53 HG3 0.03 -0.04 -0.16 -0.04 2.34 2.14 2f52A12 GLY 54 H 0.03 0.65 0.12 -0.55 8.43 8.69 2f52A12 GLY 54 HA2 0.00 0.14 0.61 -0.51 4.01 4.26 2f52A12 GLY 54 HA3 0.00 -0.04 0.31 -0.51 4.01 3.77 2f52A12 ASN 55 H -0.01 0.11 0.12 -0.55 8.53 8.20 2f52A12 ASN 55 HA -0.01 0.11 0.34 -0.75 4.76 4.44 2f52A12 ASN 55 HB2 -0.01 0.05 0.04 -0.04 2.88 2.91 2f52A12 ASN 55 HB3 -0.01 0.01 0.14 -0.04 2.79 2.88 2f52A12 ASN 55 HD21 -0.02 0.04 -0.07 -0.04 7.03 6.95 2f52A12 ASN 55 HD22 -0.03 -0.01 -0.01 -0.04 7.74 7.65 2f52A12 ARG 56 H -0.03 -0.01 -0.13 -0.55 8.46 7.74 2f52A12 ARG 56 HA -0.03 0.05 0.38 -0.75 4.34 3.99 2f52A12 ARG 56 HB2 -0.05 -0.05 0.03 -0.04 1.90 1.79 2f52A12 ARG 56 HB3 -0.05 0.03 -0.04 -0.04 1.80 1.70 2f52A12 ARG 56 HG2 -0.04 0.04 0.02 -0.04 1.67 1.64 2f52A12 ARG 56 HG3 -0.05 -0.07 0.04 -0.04 1.67 1.54 2f52A12 ARG 56 HD2 -0.08 -0.01 -0.01 -0.04 3.22 3.09 2f52A12 ARG 56 HD3 -0.12 -0.00 -0.02 -0.04 3.22 3.03 2f52A12 GLY 57 H -0.00 -0.01 -0.33 -0.55 8.43 7.54 2f52A12 GLY 57 HA2 0.01 0.08 0.21 -0.51 4.01 3.81 2f52A12 GLY 57 HA3 0.02 0.11 0.56 -0.51 4.01 4.19 2f52A12 PRO 58 HA 0.06 0.19 0.52 -0.51 4.44 4.70 2f52A12 PRO 58 HB2 0.07 -0.00 -0.06 -0.04 2.28 2.25 2f52A12 PRO 58 HB3 0.05 -0.03 0.01 -0.04 2.02 2.01 2f52A12 PRO 58 HG2 0.07 0.29 0.28 -0.04 2.03 2.63 2f52A12 PRO 58 HG3 0.05 -0.06 0.05 -0.04 2.03 2.02 2f52A12 PRO 58 HD2 0.03 0.12 0.26 -0.04 3.68 4.05 2f52A12 PRO 58 HD3 0.03 0.10 0.19 -0.04 3.65 3.93 2f52A12 GLN 59 H 0.07 0.51 0.47 -0.55 8.47 8.97 2f52A12 GLN 59 HA 0.23 0.05 0.93 -0.75 4.36 4.82 2f52A12 GLN 59 HB2 0.11 -0.03 0.02 -0.04 2.15 2.21 2f52A12 GLN 59 HB3 0.38 -0.04 0.06 -0.04 2.02 2.38 2f52A12 GLN 59 HG2 0.33 0.02 -0.22 -0.04 2.40 2.49 2f52A12 GLN 59 HG3 0.13 0.12 -0.41 -0.04 2.39 2.19 2f52A12 GLN 59 HE21 -0.06 0.01 -0.09 -0.04 6.97 6.78 2f52A12 GLN 59 HE22 -0.05 -0.04 -0.04 -0.04 7.69 7.52 2f52A12 ALA 60 H -0.27 0.44 0.31 -0.55 8.40 8.33 2f52A12 ALA 60 HA -0.34 0.26 0.86 -0.75 4.34 4.36 2f52A12 ALA 60 HB3 -0.86 0.01 -0.06 -0.04 1.41 0.47 2f52A12 ALA 61 H -0.00 0.42 0.24 -0.55 8.40 8.52 2f52A12 ALA 61 HA -0.04 0.13 0.93 -0.75 4.34 4.61 2f52A12 ALA 61 HB3 0.02 -0.02 -0.03 -0.04 1.41 1.35 2f52A12 ASN 62 H -0.00 0.10 0.17 -0.55 8.53 8.25 2f52A12 ASN 62 HA 0.02 0.07 0.41 -0.75 4.76 4.51 2f52A12 ASN 62 HB2 0.03 -0.08 -0.00 -0.04 2.88 2.79 2f52A12 ASN 62 HB3 0.06 0.01 0.12 -0.04 2.79 2.93 2f52A12 ASN 62 HD21 0.02 -0.00 -0.01 -0.04 7.03 7.00 2f52A12 ASN 62 HD22 0.02 -0.04 0.01 -0.04 7.74 7.69 2f52A12 VAL 63 H 0.02 0.95 0.18 -0.55 8.24 8.83 2f52A12 VAL 63 HA 0.25 0.37 0.72 -0.75 4.13 4.72 2f52A12 VAL 63 HB -0.01 0.20 -0.30 -0.04 2.12 1.97 2f52A12 VAL 63 HG13 0.07 -0.05 -0.33 -0.04 0.97 0.62 2f52A12 VAL 63 HG23 -0.02 -0.05 -0.25 -0.04 0.95 0.59 2f52A12 THR 64 H 0.11 0.68 0.44 -0.55 8.28 8.97 2f52A12 THR 64 HA 0.05 0.15 0.98 -0.75 4.39 4.81 2f52A12 THR 64 HB -0.01 -0.14 0.19 -0.04 4.32 4.33 2f52A12 THR 64 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12 2f52A12 LYS 65 H 0.04 0.19 0.14 -0.55 8.42 8.23 2f52A12 LYS 65 HA 0.00 0.08 0.60 -0.75 4.32 4.25 2f52A12 LYS 65 HB2 -0.07 -0.03 0.17 -0.04 1.87 1.90 2f52A12 LYS 65 HB3 -0.08 0.05 0.03 -0.04 1.79 1.75 2f52A12 LYS 65 HG2 0.03 -0.03 -0.08 -0.04 1.46 1.34 2f52A12 LYS 65 HG3 0.09 -0.01 0.04 -0.04 1.46 1.54 2f52A12 LYS 65 HD2 0.25 -0.02 -0.01 -0.04 1.69 1.87 2f52A12 LYS 65 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 2f52A12 LYS 65 HE2 0.21 0.00 -0.15 -0.04 2.99 3.01 2f52A12 LYS 65 HE3 0.36 0.37 -0.13 -0.04 2.99 3.55 2f52A12 GLU 66 H -0.03 0.64 0.52 -0.55 8.60 9.19 2f52A12 GLU 66 HA -0.04 0.13 0.73 -0.75 4.29 4.36 2f52A12 GLU 66 HB2 -0.04 -0.00 -0.13 -0.04 2.09 1.88 2f52A12 GLU 66 HB3 -0.04 -0.09 0.05 -0.04 1.99 1.87 2f52A12 GLU 66 HG2 -0.04 0.00 -0.17 -0.04 2.34 2.09 2f52A12 GLU 66 HG3 -0.04 0.09 -0.04 -0.04 2.34 2.32 2f52A12 ALA 67 H -0.04 0.09 0.05 -0.55 8.40 7.96 2f52A12 ALA 67 HA -0.04 0.02 0.21 -0.75 4.34 3.77 2f52A12 ALA 67 HB3 -0.03 0.02 -0.01 -0.04 1.41 1.35