============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 4 0.840 48.643 -1.647 -5.526 -99.200 -91.000 TYR 7 0.840 55.810 10.527 -6.408 -99.200 -91.000 TYR 15 0.840 45.555 1.684 -1.328 -99.200 -91.000 HIS 41 0.900 57.239 3.208 2.216 -99.200 -91.000 PHE 48 1.000 55.529 1.396 -0.361 -99.200 -91.000 HIS 49 0.900 58.087 0.767 -7.545 -99.200 -91.000 TRP 55 1.040 52.026 -2.141 -0.472 -99.200 -91.000 TRP6 55 1.020 53.159 -0.484 -1.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fk4A5 ALA 1 H -0.34 0.00 -0.56 -0.55 8.40 6.95 2fk4A5 ALA 1 HA -0.30 -0.14 0.18 -0.75 4.34 3.33 2fk4A5 ALA 1 HB3 -0.25 -0.03 -0.07 -0.04 1.41 1.01 2fk4A5 MET 2 H -0.16 0.10 0.06 -0.55 8.47 7.92 2fk4A5 MET 2 HA -0.08 0.07 0.34 -0.75 4.52 4.10 2fk4A5 MET 2 HB2 -0.08 -0.05 0.11 -0.04 2.15 2.09 2fk4A5 MET 2 HB3 -0.06 0.04 0.03 -0.04 2.03 2.01 2fk4A5 MET 2 HG2 -0.08 0.03 0.02 -0.04 2.63 2.56 2fk4A5 MET 2 HG3 -0.10 -0.06 0.07 -0.04 2.56 2.43 2fk4A5 MET 2 HE3 -0.06 -0.00 0.02 -0.04 2.10 2.02 2fk4A5 SER 3 H -0.15 0.02 -0.13 -0.55 8.46 7.66 2fk4A5 SER 3 HA -0.00 0.03 0.43 -0.75 4.49 4.20 2fk4A5 SER 3 HB2 0.06 0.02 0.06 -0.04 3.95 4.05 2fk4A5 SER 3 HB3 -0.08 -0.19 0.21 -0.04 3.93 3.83 2fk4A5 TYR 4 H -0.32 0.40 -0.03 -0.55 8.29 7.79 2fk4A5 TYR 4 HA -0.04 0.11 0.40 -0.75 4.56 4.27 2fk4A5 TYR 4 HB2 0.01 -0.05 0.12 -0.04 3.06 3.10 2fk4A5 TYR 4 HB3 -0.02 0.18 -0.20 -0.04 2.98 2.89 2fk4A5 TYR 4 HD2 -0.01 -0.00 -0.34 -0.04 7.15 6.76 2fk4A5 TYR 4 HE2 0.20 -0.02 -0.20 -0.04 6.85 6.79 2fk4A5 SER 5 H 0.19 0.24 0.21 -0.55 8.46 8.55 2fk4A5 SER 5 HA -0.30 -0.02 0.86 -0.75 4.49 4.28 2fk4A5 SER 5 HB2 -0.01 0.40 0.27 -0.04 3.95 4.57 2fk4A5 SER 5 HB3 0.06 -0.00 -0.05 -0.04 3.93 3.90 2fk4A5 LEU 6 H 0.36 0.31 0.11 -0.55 8.37 8.60 2fk4A5 LEU 6 HA 0.22 0.15 1.00 -0.75 4.35 4.97 2fk4A5 LEU 6 HB2 0.49 0.03 0.03 -0.04 1.64 2.15 2fk4A5 LEU 6 HB3 0.21 -0.10 0.00 -0.04 1.64 1.71 2fk4A5 LEU 6 HG 0.77 -0.05 -0.29 -0.04 1.64 2.03 2fk4A5 LEU 6 HD13 0.38 0.01 -0.11 -0.04 0.93 1.17 2fk4A5 LEU 6 HD23 0.20 0.06 -0.23 -0.04 0.89 0.88 2fk4A5 TYR 7 H 0.23 0.12 0.19 -0.55 8.29 8.28 2fk4A5 TYR 7 HA 0.05 0.14 0.46 -0.75 4.56 4.46 2fk4A5 TYR 7 HB2 0.04 0.01 0.15 -0.04 3.06 3.22 2fk4A5 TYR 7 HB3 0.03 -0.21 0.11 -0.04 2.98 2.87 2fk4A5 TYR 7 HD2 0.02 -0.11 -0.20 -0.04 7.15 6.82 2fk4A5 TYR 7 HE2 0.02 -0.04 -0.04 -0.04 6.85 6.75 2fk4A5 GLY 8 H 0.18 -0.19 -0.03 -0.55 8.43 7.85 2fk4A5 GLY 8 HA2 0.05 0.07 0.25 -0.51 4.01 3.87 2fk4A5 GLY 8 HA3 0.02 0.13 0.97 -0.51 4.01 4.62 2fk4A5 THR 9 H 0.18 -0.27 0.12 -0.55 8.28 7.76 2fk4A5 THR 9 HA 0.08 0.29 0.51 -0.75 4.39 4.51 2fk4A5 THR 9 HB 0.01 0.02 0.18 -0.04 4.32 4.50 2fk4A5 THR 9 HG23 0.05 0.05 -0.00 -0.04 1.22 1.28 2fk4A5 THR 10 H 0.01 0.22 0.17 -0.55 8.28 8.13 2fk4A5 THR 10 HA 0.00 0.17 0.36 -0.75 4.39 4.16 2fk4A5 THR 10 HB 0.00 0.02 0.13 -0.04 4.32 4.43 2fk4A5 THR 10 HG23 0.00 0.03 0.11 -0.04 1.22 1.32 2fk4A5 LEU 11 H 0.01 -0.08 -1.05 -0.55 8.37 6.70 2fk4A5 LEU 11 HA -0.03 0.09 0.36 -0.75 4.35 4.01 2fk4A5 LEU 11 HB2 -0.00 -0.07 0.05 -0.04 1.64 1.57 2fk4A5 LEU 11 HB3 -0.05 0.06 0.03 -0.04 1.64 1.64 2fk4A5 LEU 11 HG 0.00 -0.09 0.01 -0.04 1.64 1.51 2fk4A5 LEU 11 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 2fk4A5 LEU 11 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 2fk4A5 GLU 12 H -0.02 0.57 -0.19 -0.55 8.60 8.41 2fk4A5 GLU 12 HA -0.23 0.02 0.35 -0.75 4.29 3.67 2fk4A5 GLU 12 HB2 -0.01 0.18 -0.07 -0.04 2.09 2.15 2fk4A5 GLU 12 HB3 0.00 -0.02 -0.07 -0.04 1.99 1.86 2fk4A5 GLU 12 HG2 0.04 -0.03 -0.05 -0.04 2.34 2.25 2fk4A5 GLU 12 HG3 0.03 -0.10 -0.00 -0.04 2.34 2.23 2fk4A5 GLN 13 H -0.01 0.33 -0.60 -0.55 8.47 7.64 2fk4A5 GLN 13 HA 0.02 0.01 0.31 -0.75 4.36 3.95 2fk4A5 GLN 13 HB2 0.01 0.16 0.14 -0.04 2.15 2.42 2fk4A5 GLN 13 HB3 0.01 -0.05 0.04 -0.04 2.02 1.99 2fk4A5 GLN 13 HG2 0.00 -0.02 0.04 -0.04 2.40 2.38 2fk4A5 GLN 13 HG3 -0.00 -0.07 0.10 -0.04 2.39 2.38 2fk4A5 GLN 13 HE21 0.00 -0.05 0.04 -0.04 6.97 6.92 2fk4A5 GLN 13 HE22 0.01 0.00 0.04 -0.04 7.69 7.69 2fk4A5 GLN 14 H 0.00 0.39 -0.36 -0.55 8.47 7.96 2fk4A5 GLN 14 HA 0.08 0.03 0.38 -0.75 4.36 4.09 2fk4A5 GLN 14 HB2 0.04 -0.00 0.13 -0.04 2.15 2.28 2fk4A5 GLN 14 HB3 0.09 0.03 0.09 -0.04 2.02 2.18 2fk4A5 GLN 14 HG2 0.19 0.00 -0.12 -0.04 2.40 2.43 2fk4A5 GLN 14 HG3 0.08 -0.02 0.06 -0.04 2.39 2.47 2fk4A5 GLN 14 HE21 0.08 -0.00 -0.02 -0.04 6.97 6.98 2fk4A5 GLN 14 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.70 2fk4A5 TYR 15 H 0.16 0.24 -0.28 -0.55 8.29 7.86 2fk4A5 TYR 15 HA 0.06 0.03 0.36 -0.75 4.56 4.25 2fk4A5 TYR 15 HB2 0.09 0.15 0.05 -0.04 3.06 3.30 2fk4A5 TYR 15 HB3 0.10 -0.07 -0.05 -0.04 2.98 2.92 2fk4A5 TYR 15 HD2 0.19 -0.05 -0.18 -0.04 7.15 7.07 2fk4A5 TYR 15 HE2 0.21 -0.00 -0.10 -0.04 6.85 6.92 2fk4A5 ASN 16 H 0.13 0.35 -0.47 -0.55 8.53 7.99 2fk4A5 ASN 16 HA 0.06 -0.07 0.28 -0.75 4.76 4.27 2fk4A5 ASN 16 HB2 0.04 -0.08 0.12 -0.04 2.88 2.91 2fk4A5 ASN 16 HB3 0.04 0.15 0.12 -0.04 2.79 3.06 2fk4A5 ASN 16 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 2fk4A5 ASN 16 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.65 2fk4A5 LYS 17 H 0.07 0.32 -0.34 -0.55 8.42 7.92 2fk4A5 LYS 17 HA 0.03 0.02 0.45 -0.75 4.32 4.06 2fk4A5 LYS 17 HB2 0.03 -0.01 0.04 -0.04 1.87 1.89 2fk4A5 LYS 17 HB3 0.03 -0.05 0.09 -0.04 1.79 1.82 2fk4A5 LYS 17 HG2 0.04 -0.06 0.09 -0.04 1.46 1.50 2fk4A5 LYS 17 HG3 0.07 0.30 0.15 -0.04 1.46 1.93 2fk4A5 LYS 17 HD2 0.04 -0.02 0.06 -0.04 1.69 1.72 2fk4A5 LYS 17 HD3 0.03 -0.07 0.04 -0.04 1.68 1.64 2fk4A5 LYS 17 HE2 0.04 -0.08 0.04 -0.04 2.99 2.95 2fk4A5 LYS 17 HE3 0.06 0.07 0.14 -0.04 2.99 3.22 2fk4A5 PRO 18 HA 0.01 0.07 0.54 -0.51 4.44 4.56 2fk4A5 PRO 18 HB2 -0.02 -0.04 0.04 -0.04 2.28 2.23 2fk4A5 PRO 18 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 2fk4A5 PRO 18 HG2 -0.04 0.02 -0.09 -0.04 2.03 1.88 2fk4A5 PRO 18 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 2fk4A5 PRO 18 HD2 0.08 0.16 -0.06 -0.04 3.68 3.82 2fk4A5 PRO 18 HD3 0.04 0.06 0.14 -0.04 3.65 3.85 2fk4A5 LEU 19 H 0.06 0.49 -0.52 -0.55 8.37 7.86 2fk4A5 LEU 19 HA 0.09 -0.06 0.26 -0.75 4.35 3.89 2fk4A5 LEU 19 HB2 0.10 0.06 -0.40 -0.04 1.64 1.36 2fk4A5 LEU 19 HB3 0.04 -0.01 0.01 -0.04 1.64 1.64 2fk4A5 LEU 19 HG 0.02 -0.03 -0.29 -0.04 1.64 1.30 2fk4A5 LEU 19 HD13 0.13 -0.02 -0.12 -0.04 0.93 0.87 2fk4A5 LEU 19 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 2fk4A5 SER 20 H 0.03 0.24 -0.26 -0.55 8.46 7.92 2fk4A5 SER 20 HA 0.03 0.02 0.42 -0.75 4.49 4.22 2fk4A5 SER 20 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 2fk4A5 SER 20 HB3 0.01 -0.01 0.09 -0.04 3.93 3.99 2fk4A5 ASP 21 H 0.02 -0.01 -0.43 -0.55 8.40 7.44 2fk4A5 ASP 21 HA 0.02 0.01 0.38 -0.75 4.63 4.29 2fk4A5 ASP 21 HB2 0.01 0.04 0.21 -0.04 2.71 2.93 2fk4A5 ASP 21 HB3 0.01 -0.02 0.02 -0.04 2.70 2.66 2fk4A5 LEU 22 H 0.03 0.74 -0.15 -0.55 8.37 8.44 2fk4A5 LEU 22 HA 0.01 -0.04 0.34 -0.75 4.35 3.90 2fk4A5 LEU 22 HB2 0.15 0.09 -0.02 -0.04 1.64 1.81 2fk4A5 LEU 22 HB3 0.10 -0.08 -0.06 -0.04 1.64 1.56 2fk4A5 LEU 22 HG -0.04 0.24 -0.26 -0.04 1.64 1.53 2fk4A5 LEU 22 HD13 -0.45 -0.04 -0.09 -0.04 0.93 0.32 2fk4A5 LEU 22 HD23 -0.18 -0.02 -0.08 -0.04 0.89 0.57 2fk4A5 LEU 23 H 0.11 0.24 -0.45 -0.55 8.37 7.72 2fk4A5 LEU 23 HA 0.09 0.03 0.27 -0.75 4.35 3.98 2fk4A5 LEU 23 HB2 0.10 -0.01 0.06 -0.04 1.64 1.75 2fk4A5 LEU 23 HB3 0.08 0.15 0.41 -0.04 1.64 2.23 2fk4A5 LEU 23 HG 0.27 -0.19 -0.70 -0.04 1.64 0.97 2fk4A5 LEU 23 HD13 0.15 -0.05 -0.40 -0.04 0.93 0.59 2fk4A5 LEU 23 HD23 0.07 -0.11 0.04 -0.04 0.89 0.84 2fk4A5 ILE 24 H 0.10 0.26 0.15 -0.55 8.25 8.21 2fk4A5 ILE 24 HA 0.23 0.11 1.01 -0.75 4.18 4.78 2fk4A5 ILE 24 HB 0.05 0.01 0.11 -0.04 1.89 2.02 2fk4A5 ILE 24 HG12 0.08 0.12 -0.10 -0.04 1.49 1.55 2fk4A5 ILE 24 HG13 0.00 -0.10 -0.22 -0.04 1.21 0.85 2fk4A5 ILE 24 HG23 0.03 -0.03 -0.14 -0.04 0.93 0.75 2fk4A5 ILE 24 HD13 0.02 0.02 -0.29 -0.04 0.88 0.60 2fk4A5 ARG 25 H 0.22 0.19 0.18 -0.55 8.46 8.50 2fk4A5 ARG 25 HA 0.09 0.23 0.60 -0.75 4.34 4.50 2fk4A5 ARG 25 HB2 0.10 -0.07 -0.16 -0.04 1.90 1.72 2fk4A5 ARG 25 HB3 0.07 -0.11 -0.04 -0.04 1.80 1.68 2fk4A5 ARG 25 HG2 0.06 0.25 -0.03 -0.04 1.67 1.90 2fk4A5 ARG 25 HG3 0.08 0.01 -0.48 -0.04 1.67 1.24 2fk4A5 ARG 25 HD2 0.05 -0.00 -0.18 -0.04 3.22 3.05 2fk4A5 ARG 25 HD3 0.04 -0.20 -0.51 -0.04 3.22 2.52 2fk4A5 CYS 26 H 0.08 0.64 0.14 -0.55 8.50 8.81 2fk4A5 CYS 26 HA 0.13 -0.04 0.57 -0.75 4.58 4.49 2fk4A5 CYS 26 HB2 0.06 0.33 0.03 -0.04 2.97 3.35 2fk4A5 CYS 26 HB3 0.06 -0.48 0.08 -0.04 2.97 2.59 2fk4A5 ILE 27 H 0.11 -0.11 0.26 -0.55 8.25 7.95 2fk4A5 ILE 27 HA 0.06 0.24 0.45 -0.75 4.18 4.17 2fk4A5 ILE 27 HB 0.08 -0.24 0.25 -0.04 1.89 1.94 2fk4A5 ILE 27 HG12 0.02 0.08 0.02 -0.04 1.49 1.57 2fk4A5 ILE 27 HG13 0.03 0.09 0.11 -0.04 1.21 1.40 2fk4A5 ILE 27 HG23 0.05 -0.03 -0.06 -0.04 0.93 0.85 2fk4A5 ILE 27 HD13 0.02 -0.02 0.03 -0.04 0.88 0.87 2fk4A5 ASN 28 H 0.05 -0.21 -0.26 -0.55 8.53 7.57 2fk4A5 ASN 28 HA 0.03 0.30 0.85 -0.75 4.76 5.19 2fk4A5 ASN 28 HB2 0.02 0.09 -0.01 -0.04 2.88 2.95 2fk4A5 ASN 28 HB3 0.03 -0.12 -0.00 -0.04 2.79 2.66 2fk4A5 ASN 28 HD21 0.02 0.01 -0.27 -0.04 7.03 6.75 2fk4A5 ASN 28 HD22 0.02 0.04 -0.62 -0.04 7.74 7.14 2fk4A5 CYS 29 H 0.04 -0.10 0.05 -0.55 8.50 7.94 2fk4A5 CYS 29 HA 0.02 0.15 0.46 -0.75 4.58 4.46 2fk4A5 CYS 29 HB2 0.04 -0.03 0.01 -0.04 2.97 2.94 2fk4A5 CYS 29 HB3 0.02 0.12 0.09 -0.04 2.97 3.16 2fk4A5 GLN 30 H 0.05 -0.14 -0.42 -0.55 8.47 7.41 2fk4A5 GLN 30 HA 0.05 0.22 0.23 -0.75 4.36 4.11 2fk4A5 GLN 30 HB2 0.03 0.17 0.25 -0.04 2.15 2.55 2fk4A5 GLN 30 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 2fk4A5 GLN 30 HG2 0.03 0.24 -0.79 -0.04 2.40 1.84 2fk4A5 GLN 30 HG3 0.02 -0.02 -0.14 -0.04 2.39 2.21 2fk4A5 GLN 30 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.90 2fk4A5 GLN 30 HE22 0.03 -0.05 -0.05 -0.04 7.69 7.58 2fk4A5 LYS 31 H 0.03 0.17 0.21 -0.55 8.42 8.27 2fk4A5 LYS 31 HA 0.04 0.04 0.41 -0.75 4.32 4.05 2fk4A5 LYS 31 HB2 0.02 0.03 0.23 -0.04 1.87 2.10 2fk4A5 LYS 31 HB3 0.02 -0.01 0.03 -0.04 1.79 1.78 2fk4A5 LYS 31 HG2 0.02 0.01 0.07 -0.04 1.46 1.52 2fk4A5 LYS 31 HG3 0.03 -0.02 0.08 -0.04 1.46 1.50 2fk4A5 LYS 31 HD2 0.02 0.01 0.06 -0.04 1.69 1.73 2fk4A5 LYS 31 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 2fk4A5 LYS 31 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2fk4A5 LYS 31 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2fk4A5 PRO 32 HA 0.01 0.04 0.30 -0.51 4.44 4.28 2fk4A5 PRO 32 HB2 0.01 -0.05 0.16 -0.04 2.28 2.36 2fk4A5 PRO 32 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2fk4A5 PRO 32 HG2 0.02 0.02 0.01 -0.04 2.03 2.04 2fk4A5 PRO 32 HG3 0.02 0.01 0.11 -0.04 2.03 2.12 2fk4A5 PRO 32 HD2 0.02 0.17 0.15 -0.04 3.68 3.99 2fk4A5 PRO 32 HD3 0.02 0.07 0.15 -0.04 3.65 3.85 2fk4A5 LEU 33 H 0.02 0.44 0.41 -0.55 8.37 8.70 2fk4A5 LEU 33 HA 0.02 0.03 0.89 -0.75 4.35 4.55 2fk4A5 LEU 33 HB2 0.05 0.19 -0.06 -0.04 1.64 1.78 2fk4A5 LEU 33 HB3 0.03 0.03 0.02 -0.04 1.64 1.68 2fk4A5 LEU 33 HG 0.02 -0.02 -0.25 -0.04 1.64 1.35 2fk4A5 LEU 33 HD13 0.07 -0.00 -0.25 -0.04 0.93 0.70 2fk4A5 LEU 33 HD23 0.08 0.03 -0.43 -0.04 0.89 0.53 2fk4A5 SER 34 H -0.01 0.14 0.10 -0.55 8.46 8.15 2fk4A5 SER 34 HA -0.02 0.25 0.63 -0.75 4.49 4.60 2fk4A5 SER 34 HB2 -0.03 0.00 0.10 -0.04 3.95 3.97 2fk4A5 SER 34 HB3 -0.02 0.12 0.09 -0.04 3.93 4.08 2fk4A5 PRO 35 HA -0.06 0.07 0.30 -0.51 4.44 4.23 2fk4A5 PRO 35 HB2 -0.05 0.04 -0.01 -0.04 2.28 2.22 2fk4A5 PRO 35 HB3 -0.04 0.09 0.10 -0.04 2.02 2.13 2fk4A5 PRO 35 HG2 -0.03 0.04 0.06 -0.04 2.03 2.05 2fk4A5 PRO 35 HG3 -0.02 0.11 0.10 -0.04 2.03 2.17 2fk4A5 PRO 35 HD2 -0.02 0.06 0.26 -0.04 3.68 3.94 2fk4A5 PRO 35 HD3 -0.02 0.36 0.31 -0.04 3.65 4.27 2fk4A5 GLU 36 H -0.06 0.02 -0.91 -0.55 8.60 7.11 2fk4A5 GLU 36 HA -0.09 0.12 0.36 -0.75 4.29 3.92 2fk4A5 GLU 36 HB2 -0.05 0.03 0.04 -0.04 2.09 2.06 2fk4A5 GLU 36 HB3 -0.06 -0.01 0.01 -0.04 1.99 1.89 2fk4A5 GLU 36 HG2 -0.08 0.00 -0.16 -0.04 2.34 2.06 2fk4A5 GLU 36 HG3 -0.06 0.02 0.02 -0.04 2.34 2.28 2fk4A5 GLU 37 H -0.11 0.44 -0.12 -0.55 8.60 8.26 2fk4A5 GLU 37 HA -0.25 0.12 0.49 -0.75 4.29 3.90 2fk4A5 GLU 37 HB2 -0.09 0.04 0.07 -0.04 2.09 2.07 2fk4A5 GLU 37 HB3 -0.13 0.01 0.03 -0.04 1.99 1.86 2fk4A5 GLU 37 HG2 -0.08 0.07 -0.03 -0.04 2.34 2.26 2fk4A5 GLU 37 HG3 -0.06 -0.06 0.04 -0.04 2.34 2.22 2fk4A5 LYS 38 H -0.19 0.23 -0.29 -0.55 8.42 7.62 2fk4A5 LYS 38 HA -0.36 0.00 0.31 -0.75 4.32 3.51 2fk4A5 LYS 38 HB2 -0.13 0.17 0.09 -0.04 1.87 1.96 2fk4A5 LYS 38 HB3 -0.13 0.01 -0.04 -0.04 1.79 1.59 2fk4A5 LYS 38 HG2 -0.05 -0.03 -0.11 -0.04 1.46 1.23 2fk4A5 LYS 38 HG3 -0.08 0.02 -0.14 -0.04 1.46 1.22 2fk4A5 LYS 38 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.55 2fk4A5 LYS 38 HD3 -0.03 0.02 -0.11 -0.04 1.68 1.52 2fk4A5 LYS 38 HE2 0.01 -0.07 -0.27 -0.04 2.99 2.62 2fk4A5 LYS 38 HE3 -0.01 0.06 -0.19 -0.04 2.99 2.81 2fk4A5 GLN 39 H -0.22 0.56 -0.45 -0.55 8.47 7.82 2fk4A5 GLN 39 HA -0.15 -0.00 0.34 -0.75 4.36 3.79 2fk4A5 GLN 39 HB2 -0.11 0.03 0.09 -0.04 2.15 2.12 2fk4A5 GLN 39 HB3 -0.14 0.24 0.15 -0.04 2.02 2.22 2fk4A5 GLN 39 HG2 -0.08 -0.02 -0.04 -0.04 2.40 2.23 2fk4A5 GLN 39 HG3 -0.10 -0.01 -0.16 -0.04 2.39 2.07 2fk4A5 GLN 39 HE21 -0.05 -0.00 -0.04 -0.04 6.97 6.84 2fk4A5 GLN 39 HE22 -0.05 -0.01 -0.04 -0.04 7.69 7.55 2fk4A5 ARG 40 H -0.36 0.33 -0.33 -0.55 8.46 7.55 2fk4A5 ARG 40 HA -0.18 0.04 0.35 -0.75 4.34 3.79 2fk4A5 ARG 40 HB2 -0.23 0.01 0.14 -0.04 1.90 1.78 2fk4A5 ARG 40 HB3 -0.51 0.11 0.14 -0.04 1.80 1.50 2fk4A5 ARG 40 HG2 -0.12 -0.04 -0.20 -0.04 1.67 1.27 2fk4A5 ARG 40 HG3 -0.11 0.01 0.01 -0.04 1.67 1.54 2fk4A5 ARG 40 HD2 -0.09 0.01 0.01 -0.04 3.22 3.11 2fk4A5 ARG 40 HD3 -0.07 -0.03 -0.01 -0.04 3.22 3.08 2fk4A5 HIS 41 H -0.98 0.41 -0.29 -0.55 8.41 7.01 2fk4A5 HIS 41 HA -0.38 -0.02 0.42 -0.75 4.63 3.90 2fk4A5 HIS 41 HB2 -0.71 0.10 0.09 -0.04 3.26 2.70 2fk4A5 HIS 41 HB3 -1.09 -0.05 0.02 -0.04 3.20 2.04 2fk4A5 HIS 41 HD2 -0.96 -0.03 -0.04 -0.04 6.97 5.90 2fk4A5 HIS 41 HE1 -0.23 0.00 -0.02 -0.04 7.75 7.45 2fk4A5 LEU 42 H -0.21 0.51 -0.15 -0.55 8.37 7.97 2fk4A5 LEU 42 HA -0.05 -0.07 0.30 -0.75 4.35 3.77 2fk4A5 LEU 42 HB2 -0.10 0.13 0.08 -0.04 1.64 1.70 2fk4A5 LEU 42 HB3 -0.05 -0.06 -0.05 -0.04 1.64 1.44 2fk4A5 LEU 42 HG -0.14 0.27 0.00 -0.04 1.64 1.73 2fk4A5 LEU 42 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.68 2fk4A5 LEU 42 HD23 -0.03 -0.03 -0.17 -0.04 0.89 0.62 2fk4A5 ASP 43 H -0.13 0.54 -0.35 -0.55 8.40 7.92 2fk4A5 ASP 43 HA -0.04 -0.07 0.37 -0.75 4.63 4.13 2fk4A5 ASP 43 HB2 -0.09 0.15 0.15 -0.04 2.71 2.88 2fk4A5 ASP 43 HB3 -0.05 -0.08 -0.01 -0.04 2.70 2.51 2fk4A5 LYS 44 H -0.06 0.29 -0.31 -0.55 8.42 7.80 2fk4A5 LYS 44 HA 0.05 0.09 0.31 -0.75 4.32 4.02 2fk4A5 LYS 44 HB2 0.04 0.19 0.50 -0.04 1.87 2.56 2fk4A5 LYS 44 HB3 0.03 -0.13 0.13 -0.04 1.79 1.78 2fk4A5 LYS 44 HG2 0.11 -0.10 0.02 -0.04 1.46 1.46 2fk4A5 LYS 44 HG3 0.18 -0.00 -0.13 -0.04 1.46 1.47 2fk4A5 LYS 44 HD2 0.29 -0.02 -0.53 -0.04 1.69 1.39 2fk4A5 LYS 44 HD3 0.11 0.02 -0.10 -0.04 1.68 1.67 2fk4A5 LYS 44 HE2 0.16 -0.07 -0.16 -0.04 2.99 2.88 2fk4A5 LYS 44 HE3 0.05 -0.09 -0.05 -0.04 2.99 2.87 2fk4A5 LYS 45 H -0.07 0.20 0.29 -0.55 8.42 8.29 2fk4A5 LYS 45 HA -0.08 0.02 0.52 -0.75 4.32 4.03 2fk4A5 LYS 45 HB2 -0.02 0.00 -0.05 -0.04 1.87 1.77 2fk4A5 LYS 45 HB3 -0.10 0.03 -0.06 -0.04 1.79 1.62 2fk4A5 LYS 45 HG2 -0.09 -0.28 -0.07 -0.04 1.46 0.98 2fk4A5 LYS 45 HG3 -0.02 0.00 0.03 -0.04 1.46 1.43 2fk4A5 LYS 45 HD2 0.04 -0.06 -0.10 -0.04 1.69 1.54 2fk4A5 LYS 45 HD3 -0.02 0.10 -0.26 -0.04 1.68 1.46 2fk4A5 LYS 45 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.97 2fk4A5 LYS 45 HE3 0.07 -0.04 0.02 -0.04 2.99 3.00 2fk4A5 GLN 46 H -0.11 0.08 0.17 -0.55 8.47 8.06 2fk4A5 GLN 46 HA -0.41 0.07 0.38 -0.75 4.36 3.65 2fk4A5 GLN 46 HB2 -0.07 -0.06 0.14 -0.04 2.15 2.13 2fk4A5 GLN 46 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 2fk4A5 GLN 46 HG2 0.03 0.03 0.07 -0.04 2.40 2.49 2fk4A5 GLN 46 HG3 -0.03 0.00 0.14 -0.04 2.39 2.46 2fk4A5 GLN 46 HE21 0.03 0.03 0.03 -0.04 6.97 7.01 2fk4A5 GLN 46 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 2fk4A5 ARG 47 H -0.17 0.02 -0.25 -0.55 8.46 7.51 2fk4A5 ARG 47 HA -0.28 0.16 0.67 -0.75 4.34 4.13 2fk4A5 ARG 47 HB2 -0.04 -0.08 -0.02 -0.04 1.90 1.72 2fk4A5 ARG 47 HB3 -0.22 -0.02 -0.11 -0.04 1.80 1.40 2fk4A5 ARG 47 HG2 -0.03 0.11 0.06 -0.04 1.67 1.77 2fk4A5 ARG 47 HG3 -0.06 -0.10 -0.69 -0.04 1.67 0.78 2fk4A5 ARG 47 HD2 0.09 -0.05 -0.09 -0.04 3.22 3.13 2fk4A5 ARG 47 HD3 0.15 -0.02 -0.07 -0.04 3.22 3.24 2fk4A5 PHE 48 H -0.11 0.40 0.13 -0.55 8.34 8.21 2fk4A5 PHE 48 HA -0.20 0.12 1.01 -0.75 4.62 4.79 2fk4A5 PHE 48 HB2 -0.19 0.01 -0.05 -0.04 3.15 2.87 2fk4A5 PHE 48 HB3 0.04 0.10 0.16 -0.04 3.06 3.32 2fk4A5 PHE 48 HD2 -0.48 -0.02 0.05 -0.04 7.28 6.79 2fk4A5 PHE 48 HE2 -1.20 -0.20 -0.10 -0.04 7.38 5.85 2fk4A5 PHE 48 HZ -0.58 -0.03 -0.06 -0.04 7.32 6.61 2fk4A5 HIS 49 H -0.08 0.34 0.30 -0.55 8.41 8.42 2fk4A5 HIS 49 HA -0.30 0.17 1.11 -0.75 4.63 4.86 2fk4A5 HIS 49 HB2 -0.17 -0.06 0.01 -0.04 3.26 3.00 2fk4A5 HIS 49 HB3 -0.27 -0.05 0.01 -0.04 3.20 2.85 2fk4A5 HIS 49 HD2 -0.00 -0.04 -0.12 -0.04 6.97 6.77 2fk4A5 HIS 49 HE1 -0.00 0.03 -0.13 -0.04 7.75 7.60 2fk4A5 ASN 50 H -0.82 0.55 0.49 -0.55 8.53 8.21 2fk4A5 ASN 50 HA -2.02 0.01 1.14 -0.75 4.76 3.14 2fk4A5 ASN 50 HB2 -2.85 -0.10 -0.09 -0.04 2.88 -0.20 2fk4A5 ASN 50 HB3 -2.44 0.15 -0.00 -0.04 2.79 0.46 2fk4A5 ASN 50 HD21 -5.44 -0.12 0.03 -0.04 7.03 1.46 2fk4A5 ASN 50 HD22 -0.83 0.09 -0.17 -0.04 7.74 6.80 2fk4A5 ILE 51 H -0.70 0.64 0.42 -0.55 8.25 8.05 2fk4A5 ILE 51 HA -0.31 0.01 0.93 -0.75 4.18 4.06 2fk4A5 ILE 51 HB -0.20 0.08 0.02 -0.04 1.89 1.76 2fk4A5 ILE 51 HG12 -0.20 0.03 -0.07 -0.04 1.49 1.20 2fk4A5 ILE 51 HG13 -0.28 -0.23 -0.26 -0.04 1.21 0.40 2fk4A5 ILE 51 HG23 -0.12 0.01 0.00 -0.04 0.93 0.78 2fk4A5 ILE 51 HD13 -0.11 0.01 -0.10 -0.04 0.88 0.65 2fk4A5 ARG 52 H -0.14 0.06 0.16 -0.55 8.46 7.99 2fk4A5 ARG 52 HA -0.04 0.05 0.41 -0.75 4.34 4.01 2fk4A5 ARG 52 HB2 -0.01 -0.01 0.15 -0.04 1.90 1.99 2fk4A5 ARG 52 HB3 -0.04 -0.01 0.16 -0.04 1.80 1.88 2fk4A5 ARG 52 HG2 -0.00 -0.00 -0.01 -0.04 1.67 1.62 2fk4A5 ARG 52 HG3 -0.01 0.06 -0.16 -0.04 1.67 1.52 2fk4A5 ARG 52 HD2 0.05 -0.01 0.04 -0.04 3.22 3.27 2fk4A5 ARG 52 HD3 0.04 -0.00 0.01 -0.04 3.22 3.22 2fk4A5 GLY 53 H -0.02 0.18 0.20 -0.55 8.43 8.25 2fk4A5 GLY 53 HA2 0.01 0.04 0.40 -0.51 4.01 3.95 2fk4A5 GLY 53 HA3 -0.01 0.10 0.66 -0.51 4.01 4.25 2fk4A5 ARG 54 H -0.10 0.47 -0.64 -0.55 8.46 7.64 2fk4A5 ARG 54 HA 0.04 0.15 0.78 -0.75 4.34 4.55 2fk4A5 ARG 54 HB2 -0.02 0.05 -0.25 -0.04 1.90 1.64 2fk4A5 ARG 54 HB3 -0.07 -0.10 -0.12 -0.04 1.80 1.47 2fk4A5 ARG 54 HG2 0.02 0.09 -0.22 -0.04 1.67 1.52 2fk4A5 ARG 54 HG3 0.04 0.02 -0.00 -0.04 1.67 1.68 2fk4A5 ARG 54 HD2 -0.00 0.02 -0.08 -0.04 3.22 3.12 2fk4A5 ARG 54 HD3 -0.03 -0.09 -0.12 -0.04 3.22 2.95 2fk4A5 TRP 55 H 0.18 0.16 0.15 -0.55 7.97 7.91 2fk4A5 TRP 55 HA -0.20 0.04 1.08 -0.75 4.62 4.80 2fk4A5 TRP 55 HB2 0.03 0.19 0.26 -0.04 3.23 3.67 2fk4A5 TRP 55 HB3 0.04 -0.07 0.11 -0.04 3.23 3.27 2fk4A5 TRP 55 HD1 0.07 0.25 -0.12 -0.04 7.22 7.37 2fk4A5 TRP 55 HE1 0.28 -0.00 -0.12 -0.04 10.20 10.31 2fk4A5 TRP 55 HE3 -1.11 -0.04 0.24 -0.04 7.59 6.65 2fk4A5 TRP 55 HZ2 0.16 -0.02 -0.16 -0.04 7.44 7.39 2fk4A5 TRP 55 HZ3 -2.52 -0.15 -0.09 -0.04 7.13 4.33 2fk4A5 TRP 55 HH2 -0.37 -0.15 -0.23 -0.04 7.19 6.40 2fk4A5 THR 56 H -0.07 0.72 0.49 -0.55 8.28 8.87 2fk4A5 THR 56 HA 0.15 0.09 0.97 -0.75 4.39 4.84 2fk4A5 THR 56 HB -0.05 0.07 -0.26 -0.04 4.32 4.04 2fk4A5 THR 56 HG23 -0.09 0.06 -0.16 -0.04 1.22 0.99 2fk4A5 GLY 57 H 0.14 0.11 0.21 -0.55 8.43 8.34 2fk4A5 GLY 57 HA2 0.16 0.07 0.45 -0.51 4.01 4.17 2fk4A5 GLY 57 HA3 0.24 0.26 0.89 -0.51 4.01 4.89 2fk4A5 ARG 58 H 0.43 0.22 -0.44 -0.55 8.46 8.12 2fk4A5 ARG 58 HA 0.29 0.18 0.41 -0.75 4.34 4.46 2fk4A5 ARG 58 HB2 0.46 0.11 -0.02 -0.04 1.90 2.41 2fk4A5 ARG 58 HB3 0.30 -0.00 0.03 -0.04 1.80 2.08 2fk4A5 ARG 58 HG2 0.15 -0.05 -0.34 -0.04 1.67 1.39 2fk4A5 ARG 58 HG3 0.32 0.05 -0.11 -0.04 1.67 1.89 2fk4A5 ARG 58 HD2 0.16 0.06 -0.28 -0.04 3.22 3.11 2fk4A5 ARG 58 HD3 0.04 -0.04 -0.19 -0.04 3.22 2.98 2fk4A5 CYS 59 H 0.16 -0.02 -0.03 -0.55 8.50 8.07 2fk4A5 CYS 59 HA 0.08 0.15 0.48 -0.75 4.58 4.53 2fk4A5 CYS 59 HB2 0.09 -0.46 0.31 -0.04 2.97 2.87 2fk4A5 CYS 59 HB3 0.07 0.18 0.04 -0.04 2.97 3.22 2fk4A5 MET 60 H 0.11 0.06 -0.52 -0.55 8.47 7.57 2fk4A5 MET 60 HA 0.05 0.02 0.35 -0.75 4.52 4.19 2fk4A5 MET 60 HB2 0.08 -0.15 0.17 -0.04 2.15 2.21 2fk4A5 MET 60 HB3 0.09 0.19 0.17 -0.04 2.03 2.43 2fk4A5 MET 60 HG2 0.04 0.12 -0.02 -0.04 2.63 2.74 2fk4A5 MET 60 HG3 0.05 -0.05 0.07 -0.04 2.56 2.58 2fk4A5 MET 60 HE3 0.08 -0.02 0.05 -0.04 2.10 2.16 2fk4A5 SER 61 H 0.09 0.26 -0.40 -0.55 8.46 7.86 2fk4A5 SER 61 HA 0.02 0.05 0.39 -0.75 4.49 4.21 2fk4A5 SER 61 HB2 0.03 0.05 0.14 -0.04 3.95 4.12 2fk4A5 SER 61 HB3 -0.02 -0.04 0.07 -0.04 3.93 3.90 2fk4A5 CYS 62 H 0.04 0.16 -0.28 -0.55 8.50 7.87 2fk4A5 CYS 62 HA 0.01 -0.03 0.40 -0.75 4.58 4.20 2fk4A5 CYS 62 HB2 0.03 0.13 0.19 -0.04 2.97 3.28 2fk4A5 CYS 62 HB3 0.02 -0.04 0.08 -0.04 2.97 2.99 2fk4A5 SER 63 H 0.03 0.37 -0.39 -0.55 8.46 7.92 2fk4A5 SER 63 HA 0.01 0.12 0.93 -0.75 4.49 4.80 2fk4A5 SER 63 HB2 0.02 -0.04 0.04 -0.04 3.95 3.93 2fk4A5 SER 63 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.89 2fk4A5 ARG 64 H 0.01 0.17 0.14 -0.55 8.46 8.23 2fk4A5 ARG 64 HA 0.01 0.17 0.97 -0.75 4.34 4.74 2fk4A5 ARG 64 HB2 0.01 0.08 -0.08 -0.04 1.90 1.86 2fk4A5 ARG 64 HB3 0.01 0.16 0.13 -0.04 1.80 2.05 2fk4A5 ARG 64 HG2 0.01 -0.43 0.06 -0.04 1.67 1.26 2fk4A5 ARG 64 HG3 0.01 0.01 0.12 -0.04 1.67 1.77 2fk4A5 ARG 64 HD2 0.00 0.18 0.03 -0.04 3.22 3.39 2fk4A5 ARG 64 HD3 0.00 -0.07 0.01 -0.04 3.22 3.12 2fk4A5 SER 65 H 0.01 0.16 0.15 -0.55 8.46 8.23 2fk4A5 SER 65 HA 0.01 0.06 0.39 -0.75 4.49 4.19 2fk4A5 SER 65 HB2 0.01 0.01 0.09 -0.04 3.95 4.01 2fk4A5 SER 65 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 2fk4A5 SER 66 H 0.01 0.02 -0.29 -0.55 8.46 7.65 2fk4A5 SER 66 HA 0.00 0.21 0.89 -0.75 4.49 4.84 2fk4A5 SER 66 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 2fk4A5 SER 66 HB3 0.00 0.00 -0.07 -0.04 3.93 3.82 2fk4A5 ARG 67 H 0.00 0.16 0.04 -0.55 8.46 8.11 2fk4A5 ARG 67 HA 0.00 0.22 0.48 -0.75 4.34 4.29 2fk4A5 ARG 67 HB2 0.00 -0.01 0.10 -0.04 1.90 1.95 2fk4A5 ARG 67 HB3 0.00 0.02 0.07 -0.04 1.80 1.85 2fk4A5 ARG 67 HG2 0.00 0.06 -0.07 -0.04 1.67 1.62 2fk4A5 ARG 67 HG3 0.00 -0.01 -0.05 -0.04 1.67 1.58 2fk4A5 ARG 67 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 2fk4A5 ARG 67 HD3 0.00 0.01 -0.01 -0.04 3.22 3.19