============================================================================= 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 48.127 -0.428 -7.202 -99.200 -91.000 TYR 7 0.840 54.845 10.299 -7.323 -99.200 -91.000 TYR 15 0.840 46.354 2.667 -1.253 -99.200 -91.000 HIS 41 0.900 58.850 3.708 2.528 -99.200 -91.000 PHE 48 1.000 56.102 1.724 -0.212 -99.200 -91.000 HIS 49 0.900 58.783 0.608 -7.246 -99.200 -91.000 TRP 55 1.040 51.985 -2.041 -0.753 -99.200 -91.000 TRP6 55 1.020 52.962 -0.356 -2.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fk4A8 ALA 1 H -0.15 0.00 0.04 -0.55 8.40 7.74 2fk4A8 ALA 1 HA -0.22 -0.17 -0.20 -0.75 4.34 3.00 2fk4A8 ALA 1 HB3 -0.15 -0.01 -0.03 -0.04 1.41 1.18 2fk4A8 MET 2 H -0.12 0.14 0.05 -0.55 8.47 8.00 2fk4A8 MET 2 HA 0.00 0.09 0.31 -0.75 4.52 4.17 2fk4A8 MET 2 HB2 -0.10 -0.02 0.09 -0.04 2.15 2.09 2fk4A8 MET 2 HB3 -0.06 -0.02 0.04 -0.04 2.03 1.95 2fk4A8 MET 2 HG2 -0.02 0.05 -0.10 -0.04 2.63 2.53 2fk4A8 MET 2 HG3 -0.02 0.01 0.02 -0.04 2.56 2.53 2fk4A8 MET 2 HE3 -0.06 -0.00 -0.01 -0.04 2.10 1.99 2fk4A8 SER 3 H -0.05 -0.03 -0.29 -0.55 8.46 7.55 2fk4A8 SER 3 HA 0.00 0.03 0.37 -0.75 4.49 4.13 2fk4A8 SER 3 HB2 -0.03 -0.05 0.12 -0.04 3.95 3.95 2fk4A8 SER 3 HB3 -0.02 0.03 0.10 -0.04 3.93 3.99 2fk4A8 TYR 4 H -0.03 0.27 -0.15 -0.55 8.29 7.84 2fk4A8 TYR 4 HA -0.02 0.16 0.83 -0.75 4.56 4.77 2fk4A8 TYR 4 HB2 -0.06 -0.01 -0.21 -0.04 3.06 2.75 2fk4A8 TYR 4 HB3 -0.18 -0.02 -0.05 -0.04 2.98 2.69 2fk4A8 TYR 4 HD2 -0.01 -0.00 -0.12 -0.04 7.15 6.97 2fk4A8 TYR 4 HE2 0.23 -0.03 -0.07 -0.04 6.85 6.93 2fk4A8 SER 5 H -0.82 0.21 0.18 -0.55 8.46 7.48 2fk4A8 SER 5 HA -0.14 0.02 0.80 -0.75 4.49 4.41 2fk4A8 SER 5 HB2 -0.04 0.29 0.15 -0.04 3.95 4.30 2fk4A8 SER 5 HB3 -0.03 0.07 -0.17 -0.04 3.93 3.76 2fk4A8 LEU 6 H 0.49 0.37 0.03 -0.55 8.37 8.71 2fk4A8 LEU 6 HA 0.05 0.13 0.90 -0.75 4.35 4.68 2fk4A8 LEU 6 HB2 0.41 0.03 -0.13 -0.04 1.64 1.91 2fk4A8 LEU 6 HB3 0.22 0.00 0.05 -0.04 1.64 1.88 2fk4A8 LEU 6 HG -0.13 -0.08 -0.13 -0.04 1.64 1.26 2fk4A8 LEU 6 HD13 -0.48 -0.00 -0.03 -0.04 0.93 0.37 2fk4A8 LEU 6 HD23 -0.50 0.02 -0.09 -0.04 0.89 0.28 2fk4A8 TYR 7 H 0.12 0.14 0.11 -0.55 8.29 8.11 2fk4A8 TYR 7 HA -0.02 0.07 0.52 -0.75 4.56 4.37 2fk4A8 TYR 7 HB2 -0.02 -0.01 0.11 -0.04 3.06 3.09 2fk4A8 TYR 7 HB3 -0.02 -0.14 0.08 -0.04 2.98 2.86 2fk4A8 TYR 7 HD2 -0.02 -0.13 -0.13 -0.04 7.15 6.83 2fk4A8 TYR 7 HE2 -0.01 -0.10 0.01 -0.04 6.85 6.71 2fk4A8 GLY 8 H 0.05 -0.17 -0.01 -0.55 8.43 7.75 2fk4A8 GLY 8 HA2 -0.11 0.11 0.23 -0.51 4.01 3.73 2fk4A8 GLY 8 HA3 -0.17 0.22 0.99 -0.51 4.01 4.54 2fk4A8 THR 9 H 0.05 -0.14 0.20 -0.55 8.28 7.84 2fk4A8 THR 9 HA 0.05 0.37 0.92 -0.75 4.39 4.99 2fk4A8 THR 9 HB 0.06 0.02 0.16 -0.04 4.32 4.52 2fk4A8 THR 9 HG23 0.20 0.07 -0.22 -0.04 1.22 1.23 2fk4A8 THR 10 H 0.03 0.24 0.18 -0.55 8.28 8.18 2fk4A8 THR 10 HA 0.02 0.12 0.35 -0.75 4.39 4.13 2fk4A8 THR 10 HB 0.03 -0.01 0.05 -0.04 4.32 4.35 2fk4A8 THR 10 HG23 0.02 0.01 0.04 -0.04 1.22 1.26 2fk4A8 LEU 11 H 0.06 -0.07 -0.95 -0.55 8.37 6.85 2fk4A8 LEU 11 HA 0.10 0.06 0.37 -0.75 4.35 4.13 2fk4A8 LEU 11 HB2 0.09 -0.07 0.09 -0.04 1.64 1.70 2fk4A8 LEU 11 HB3 0.15 0.04 0.07 -0.04 1.64 1.86 2fk4A8 LEU 11 HG 0.06 -0.08 0.01 -0.04 1.64 1.59 2fk4A8 LEU 11 HD13 0.06 0.02 0.03 -0.04 0.93 1.00 2fk4A8 LEU 11 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 2fk4A8 GLU 12 H 0.04 0.88 -0.03 -0.55 8.60 8.94 2fk4A8 GLU 12 HA 0.04 -0.01 0.40 -0.75 4.29 3.96 2fk4A8 GLU 12 HB2 -0.04 0.23 -0.02 -0.04 2.09 2.22 2fk4A8 GLU 12 HB3 -0.10 -0.06 -0.00 -0.04 1.99 1.79 2fk4A8 GLU 12 HG2 -0.19 0.08 0.01 -0.04 2.34 2.20 2fk4A8 GLU 12 HG3 -0.21 -0.10 0.02 -0.04 2.34 2.02 2fk4A8 GLN 13 H 0.07 0.45 -0.51 -0.55 8.47 7.93 2fk4A8 GLN 13 HA 0.04 -0.00 0.31 -0.75 4.36 3.94 2fk4A8 GLN 13 HB2 0.03 0.02 0.22 -0.04 2.15 2.38 2fk4A8 GLN 13 HB3 0.05 0.01 0.13 -0.04 2.02 2.17 2fk4A8 GLN 13 HG2 0.03 -0.03 -0.12 -0.04 2.40 2.24 2fk4A8 GLN 13 HG3 0.02 -0.02 0.05 -0.04 2.39 2.39 2fk4A8 GLN 13 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.92 2fk4A8 GLN 13 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2fk4A8 GLN 14 H 0.14 0.40 -0.29 -0.55 8.47 8.17 2fk4A8 GLN 14 HA 0.02 0.03 0.42 -0.75 4.36 4.07 2fk4A8 GLN 14 HB2 0.05 0.06 0.11 -0.04 2.15 2.33 2fk4A8 GLN 14 HB3 -0.08 -0.02 0.03 -0.04 2.02 1.91 2fk4A8 GLN 14 HG2 0.02 -0.01 0.04 -0.04 2.40 2.40 2fk4A8 GLN 14 HG3 0.07 0.01 0.09 -0.04 2.39 2.52 2fk4A8 GLN 14 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 2fk4A8 GLN 14 HE22 0.04 -0.01 0.01 -0.04 7.69 7.69 2fk4A8 TYR 15 H 0.42 0.23 -0.21 -0.55 8.29 8.17 2fk4A8 TYR 15 HA 0.03 0.01 0.34 -0.75 4.56 4.19 2fk4A8 TYR 15 HB2 -0.02 0.17 0.12 -0.04 3.06 3.30 2fk4A8 TYR 15 HB3 -0.02 -0.06 -0.04 -0.04 2.98 2.81 2fk4A8 TYR 15 HD2 0.10 0.06 0.03 -0.04 7.15 7.30 2fk4A8 TYR 15 HE2 0.24 0.01 -0.07 -0.04 6.85 6.99 2fk4A8 ASN 16 H 0.11 0.47 -0.32 -0.55 8.53 8.25 2fk4A8 ASN 16 HA 0.02 -0.05 0.29 -0.75 4.76 4.26 2fk4A8 ASN 16 HB2 0.02 -0.03 0.03 -0.04 2.88 2.86 2fk4A8 ASN 16 HB3 0.02 0.12 0.08 -0.04 2.79 2.97 2fk4A8 ASN 16 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 2fk4A8 ASN 16 HD22 -0.02 -0.03 -0.04 -0.04 7.74 7.61 2fk4A8 LYS 17 H 0.02 0.32 -0.27 -0.55 8.42 7.94 2fk4A8 LYS 17 HA 0.00 0.03 0.50 -0.75 4.32 4.10 2fk4A8 LYS 17 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.85 2fk4A8 LYS 17 HB3 -0.00 -0.05 0.09 -0.04 1.79 1.78 2fk4A8 LYS 17 HG2 0.00 -0.04 0.08 -0.04 1.46 1.46 2fk4A8 LYS 17 HG3 -0.00 0.29 0.16 -0.04 1.46 1.87 2fk4A8 LYS 17 HD2 -0.02 -0.00 0.07 -0.04 1.69 1.70 2fk4A8 LYS 17 HD3 -0.01 -0.07 0.04 -0.04 1.68 1.61 2fk4A8 LYS 17 HE2 -0.00 -0.06 0.03 -0.04 2.99 2.91 2fk4A8 LYS 17 HE3 0.00 0.05 0.09 -0.04 2.99 3.09 2fk4A8 PRO 18 HA 0.01 0.07 0.52 -0.51 4.44 4.53 2fk4A8 PRO 18 HB2 -0.00 -0.03 0.04 -0.04 2.28 2.24 2fk4A8 PRO 18 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 2fk4A8 PRO 18 HG2 -0.05 0.02 -0.08 -0.04 2.03 1.88 2fk4A8 PRO 18 HG3 -0.06 0.01 0.02 -0.04 2.03 1.97 2fk4A8 PRO 18 HD2 -0.00 0.20 -0.07 -0.04 3.68 3.76 2fk4A8 PRO 18 HD3 -0.02 0.05 0.17 -0.04 3.65 3.81 2fk4A8 LEU 19 H 0.03 0.40 -0.61 -0.55 8.37 7.65 2fk4A8 LEU 19 HA 0.09 -0.03 0.29 -0.75 4.35 3.94 2fk4A8 LEU 19 HB2 0.03 0.19 -0.06 -0.04 1.64 1.76 2fk4A8 LEU 19 HB3 0.00 -0.04 0.04 -0.04 1.64 1.60 2fk4A8 LEU 19 HG -0.00 -0.04 -0.29 -0.04 1.64 1.27 2fk4A8 LEU 19 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.69 2fk4A8 LEU 19 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.61 2fk4A8 SER 20 H 0.02 0.21 -0.25 -0.55 8.46 7.90 2fk4A8 SER 20 HA 0.04 0.01 0.42 -0.75 4.49 4.20 2fk4A8 SER 20 HB2 0.02 0.01 0.05 -0.04 3.95 3.99 2fk4A8 SER 20 HB3 0.02 0.01 0.06 -0.04 3.93 3.97 2fk4A8 ASP 21 H 0.03 -0.03 -0.37 -0.55 8.40 7.48 2fk4A8 ASP 21 HA 0.03 -0.00 0.38 -0.75 4.63 4.28 2fk4A8 ASP 21 HB2 0.02 0.02 0.21 -0.04 2.71 2.91 2fk4A8 ASP 21 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 2fk4A8 LEU 22 H 0.06 0.85 -0.10 -0.55 8.37 8.63 2fk4A8 LEU 22 HA 0.07 -0.04 0.35 -0.75 4.35 3.97 2fk4A8 LEU 22 HB2 0.18 0.07 0.01 -0.04 1.64 1.85 2fk4A8 LEU 22 HB3 0.22 -0.08 -0.06 -0.04 1.64 1.68 2fk4A8 LEU 22 HG 0.06 0.19 -0.36 -0.04 1.64 1.50 2fk4A8 LEU 22 HD13 0.18 -0.03 -0.09 -0.04 0.93 0.95 2fk4A8 LEU 22 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 2fk4A8 LEU 23 H 0.12 0.28 -0.31 -0.55 8.37 7.91 2fk4A8 LEU 23 HA 0.09 0.02 0.28 -0.75 4.35 3.99 2fk4A8 LEU 23 HB2 0.09 0.07 0.13 -0.04 1.64 1.89 2fk4A8 LEU 23 HB3 0.08 0.19 0.50 -0.04 1.64 2.37 2fk4A8 LEU 23 HG 0.16 -0.09 -0.25 -0.04 1.64 1.41 2fk4A8 LEU 23 HD13 0.06 -0.04 0.07 -0.04 0.93 0.98 2fk4A8 LEU 23 HD23 0.35 -0.02 -0.50 -0.04 0.89 0.68 2fk4A8 ILE 24 H 0.10 0.23 0.16 -0.55 8.25 8.19 2fk4A8 ILE 24 HA 0.26 0.11 1.01 -0.75 4.18 4.80 2fk4A8 ILE 24 HB 0.08 -0.01 0.13 -0.04 1.89 2.05 2fk4A8 ILE 24 HG12 0.09 0.19 -0.15 -0.04 1.49 1.58 2fk4A8 ILE 24 HG13 0.01 -0.08 -0.16 -0.04 1.21 0.94 2fk4A8 ILE 24 HG23 0.12 -0.03 -0.13 -0.04 0.93 0.85 2fk4A8 ILE 24 HD13 0.10 0.04 -0.29 -0.04 0.88 0.68 2fk4A8 ARG 25 H 0.20 0.12 0.26 -0.55 8.46 8.49 2fk4A8 ARG 25 HA 0.09 0.20 0.67 -0.75 4.34 4.55 2fk4A8 ARG 25 HB2 0.08 -0.09 -0.03 -0.04 1.90 1.82 2fk4A8 ARG 25 HB3 0.06 0.04 0.04 -0.04 1.80 1.90 2fk4A8 ARG 25 HG2 0.06 0.22 0.06 -0.04 1.67 1.97 2fk4A8 ARG 25 HG3 0.08 -0.12 -0.52 -0.04 1.67 1.06 2fk4A8 ARG 25 HD2 0.04 -0.04 -0.06 -0.04 3.22 3.12 2fk4A8 ARG 25 HD3 0.04 0.03 0.01 -0.04 3.22 3.25 2fk4A8 CYS 26 H 0.07 0.50 -0.11 -0.55 8.50 8.41 2fk4A8 CYS 26 HA 0.11 -0.08 0.44 -0.75 4.58 4.30 2fk4A8 CYS 26 HB2 0.06 0.58 -0.20 -0.04 2.97 3.37 2fk4A8 CYS 26 HB3 0.06 -0.48 -0.16 -0.04 2.97 2.35 2fk4A8 ILE 27 H 0.06 -0.10 0.19 -0.55 8.25 7.86 2fk4A8 ILE 27 HA 0.02 0.20 0.37 -0.75 4.18 4.02 2fk4A8 ILE 27 HB 0.02 -0.11 0.16 -0.04 1.89 1.92 2fk4A8 ILE 27 HG12 0.00 0.05 -0.04 -0.04 1.49 1.46 2fk4A8 ILE 27 HG13 0.00 0.08 0.08 -0.04 1.21 1.33 2fk4A8 ILE 27 HG23 0.03 -0.07 -0.05 -0.04 0.93 0.80 2fk4A8 ILE 27 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.82 2fk4A8 ASN 28 H 0.04 -0.19 -0.34 -0.55 8.53 7.49 2fk4A8 ASN 28 HA 0.02 0.27 0.84 -0.75 4.76 5.14 2fk4A8 ASN 28 HB2 0.02 0.09 0.02 -0.04 2.88 2.97 2fk4A8 ASN 28 HB3 0.03 -0.09 0.02 -0.04 2.79 2.71 2fk4A8 ASN 28 HD21 0.03 -0.01 0.03 -0.04 7.03 7.04 2fk4A8 ASN 28 HD22 0.03 0.09 0.02 -0.04 7.74 7.84 2fk4A8 CYS 29 H 0.04 -0.03 -0.00 -0.55 8.50 7.96 2fk4A8 CYS 29 HA 0.03 0.12 0.48 -0.75 4.58 4.46 2fk4A8 CYS 29 HB2 0.04 -0.01 0.20 -0.04 2.97 3.16 2fk4A8 CYS 29 HB3 0.03 0.08 0.13 -0.04 2.97 3.17 2fk4A8 GLN 30 H 0.03 0.81 -0.03 -0.55 8.47 8.74 2fk4A8 GLN 30 HA 0.04 0.01 0.23 -0.75 4.36 3.89 2fk4A8 GLN 30 HB2 0.02 -0.07 0.06 -0.04 2.15 2.12 2fk4A8 GLN 30 HB3 0.03 -0.01 0.01 -0.04 2.02 2.00 2fk4A8 GLN 30 HG2 0.02 0.23 0.07 -0.04 2.40 2.68 2fk4A8 GLN 30 HG3 0.02 -0.05 0.02 -0.04 2.39 2.34 2fk4A8 GLN 30 HE21 0.03 -0.02 -0.11 -0.04 6.97 6.83 2fk4A8 GLN 30 HE22 0.03 -0.05 -0.04 -0.04 7.69 7.59 2fk4A8 LYS 31 H 0.03 -0.09 -0.43 -0.55 8.42 7.37 2fk4A8 LYS 31 HA 0.02 0.02 0.34 -0.75 4.32 3.95 2fk4A8 LYS 31 HB2 0.02 -0.09 0.03 -0.04 1.87 1.78 2fk4A8 LYS 31 HB3 0.02 0.07 0.03 -0.04 1.79 1.88 2fk4A8 LYS 31 HG2 0.02 0.03 0.07 -0.04 1.46 1.54 2fk4A8 LYS 31 HG3 0.02 -0.05 0.04 -0.04 1.46 1.42 2fk4A8 LYS 31 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2fk4A8 LYS 31 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2fk4A8 LYS 31 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 2fk4A8 LYS 31 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2fk4A8 PRO 32 HA 0.04 0.14 0.46 -0.51 4.44 4.57 2fk4A8 PRO 32 HB2 0.02 -0.05 0.02 -0.04 2.28 2.23 2fk4A8 PRO 32 HB3 0.02 0.03 0.13 -0.04 2.02 2.17 2fk4A8 PRO 32 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 2fk4A8 PRO 32 HG3 0.03 0.08 0.15 -0.04 2.03 2.25 2fk4A8 PRO 32 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 2fk4A8 PRO 32 HD3 0.02 0.13 0.24 -0.04 3.65 4.00 2fk4A8 LEU 33 H 0.04 0.18 0.16 -0.55 8.37 8.21 2fk4A8 LEU 33 HA 0.03 0.10 0.74 -0.75 4.35 4.48 2fk4A8 LEU 33 HB2 0.07 0.04 -0.06 -0.04 1.64 1.66 2fk4A8 LEU 33 HB3 0.05 -0.04 -0.04 -0.04 1.64 1.57 2fk4A8 LEU 33 HG 0.02 0.06 -0.05 -0.04 1.64 1.63 2fk4A8 LEU 33 HD13 0.08 0.01 -0.05 -0.04 0.93 0.92 2fk4A8 LEU 33 HD23 0.07 -0.03 -0.11 -0.04 0.89 0.77 2fk4A8 SER 34 H 0.01 0.14 0.16 -0.55 8.46 8.22 2fk4A8 SER 34 HA -0.01 0.18 0.42 -0.75 4.49 4.32 2fk4A8 SER 34 HB2 -0.01 0.11 0.15 -0.04 3.95 4.17 2fk4A8 SER 34 HB3 -0.02 -0.09 0.18 -0.04 3.93 3.97 2fk4A8 PRO 35 HA -0.05 0.06 0.31 -0.51 4.44 4.25 2fk4A8 PRO 35 HB2 -0.05 0.03 -0.00 -0.04 2.28 2.22 2fk4A8 PRO 35 HB3 -0.04 0.08 0.11 -0.04 2.02 2.13 2fk4A8 PRO 35 HG2 -0.03 0.03 0.05 -0.04 2.03 2.04 2fk4A8 PRO 35 HG3 -0.02 0.09 0.09 -0.04 2.03 2.15 2fk4A8 PRO 35 HD2 -0.02 0.06 0.24 -0.04 3.68 3.92 2fk4A8 PRO 35 HD3 -0.01 0.28 0.25 -0.04 3.65 4.12 2fk4A8 GLU 36 H -0.05 0.02 -0.87 -0.55 8.60 7.16 2fk4A8 GLU 36 HA -0.08 0.10 0.33 -0.75 4.29 3.88 2fk4A8 GLU 36 HB2 -0.04 0.02 0.03 -0.04 2.09 2.05 2fk4A8 GLU 36 HB3 -0.05 -0.02 0.01 -0.04 1.99 1.89 2fk4A8 GLU 36 HG2 -0.07 0.02 -0.19 -0.04 2.34 2.05 2fk4A8 GLU 36 HG3 -0.06 0.02 0.01 -0.04 2.34 2.28 2fk4A8 GLU 37 H -0.09 0.30 -0.15 -0.55 8.60 8.11 2fk4A8 GLU 37 HA -0.24 0.15 0.53 -0.75 4.29 3.99 2fk4A8 GLU 37 HB2 -0.06 -0.01 0.11 -0.04 2.09 2.09 2fk4A8 GLU 37 HB3 -0.07 0.03 0.01 -0.04 1.99 1.92 2fk4A8 GLU 37 HG2 -0.04 0.06 -0.04 -0.04 2.34 2.27 2fk4A8 GLU 37 HG3 -0.04 -0.06 0.00 -0.04 2.34 2.20 2fk4A8 LYS 38 H -0.16 0.22 -0.10 -0.55 8.42 7.83 2fk4A8 LYS 38 HA -0.44 0.06 0.38 -0.75 4.32 3.56 2fk4A8 LYS 38 HB2 -0.10 0.03 -0.05 -0.04 1.87 1.71 2fk4A8 LYS 38 HB3 0.05 -0.02 -0.02 -0.04 1.79 1.76 2fk4A8 LYS 38 HG2 -0.09 -0.06 -0.01 -0.04 1.46 1.27 2fk4A8 LYS 38 HG3 -0.12 0.08 -0.19 -0.04 1.46 1.18 2fk4A8 LYS 38 HD2 -0.02 0.00 -0.12 -0.04 1.69 1.51 2fk4A8 LYS 38 HD3 0.02 0.01 -0.14 -0.04 1.68 1.52 2fk4A8 LYS 38 HE2 -0.01 0.15 -0.10 -0.04 2.99 2.99 2fk4A8 LYS 38 HE3 -0.05 -0.03 -0.05 -0.04 2.99 2.83 2fk4A8 GLN 39 H -0.20 0.45 -0.31 -0.55 8.47 7.87 2fk4A8 GLN 39 HA -0.17 -0.00 0.32 -0.75 4.36 3.75 2fk4A8 GLN 39 HB2 -0.10 -0.03 0.11 -0.04 2.15 2.08 2fk4A8 GLN 39 HB3 -0.13 0.04 0.08 -0.04 2.02 1.97 2fk4A8 GLN 39 HG2 -0.08 -0.01 -0.07 -0.04 2.40 2.20 2fk4A8 GLN 39 HG3 -0.11 -0.02 -0.21 -0.04 2.39 2.01 2fk4A8 GLN 39 HE21 -0.05 0.02 -0.03 -0.04 6.97 6.87 2fk4A8 GLN 39 HE22 -0.05 0.00 -0.03 -0.04 7.69 7.57 2fk4A8 ARG 40 H -0.28 0.32 -0.46 -0.55 8.46 7.48 2fk4A8 ARG 40 HA -0.14 0.01 0.35 -0.75 4.34 3.81 2fk4A8 ARG 40 HB2 -0.31 0.14 0.12 -0.04 1.90 1.80 2fk4A8 ARG 40 HB3 -0.12 -0.03 0.00 -0.04 1.80 1.61 2fk4A8 ARG 40 HG2 -0.11 -0.06 0.03 -0.04 1.67 1.49 2fk4A8 ARG 40 HG3 -0.16 0.31 0.16 -0.04 1.67 1.95 2fk4A8 ARG 40 HD2 -0.07 -0.03 0.01 -0.04 3.22 3.09 2fk4A8 ARG 40 HD3 -0.08 -0.05 0.02 -0.04 3.22 3.07 2fk4A8 HIS 41 H -0.63 0.32 -0.37 -0.55 8.41 7.18 2fk4A8 HIS 41 HA -0.37 0.00 0.28 -0.75 4.63 3.78 2fk4A8 HIS 41 HB2 -1.11 0.10 0.11 -0.04 3.26 2.32 2fk4A8 HIS 41 HB3 -1.60 -0.05 -0.04 -0.04 3.20 1.46 2fk4A8 HIS 41 HD2 -0.21 -0.01 -0.13 -0.04 6.97 6.58 2fk4A8 HIS 41 HE1 0.10 -0.06 -0.06 -0.04 7.75 7.68 2fk4A8 LEU 42 H -0.34 0.63 -0.23 -0.55 8.37 7.89 2fk4A8 LEU 42 HA -0.27 -0.08 0.29 -0.75 4.35 3.53 2fk4A8 LEU 42 HB2 -0.17 0.14 0.03 -0.04 1.64 1.60 2fk4A8 LEU 42 HB3 -0.14 -0.10 -0.11 -0.04 1.64 1.25 2fk4A8 LEU 42 HG -0.34 0.27 -0.05 -0.04 1.64 1.48 2fk4A8 LEU 42 HD13 -0.13 -0.02 -0.18 -0.04 0.93 0.56 2fk4A8 LEU 42 HD23 -0.38 -0.03 -0.12 -0.04 0.89 0.31 2fk4A8 ASP 43 H -0.16 0.55 -0.28 -0.55 8.40 7.97 2fk4A8 ASP 43 HA -0.07 -0.06 0.32 -0.75 4.63 4.06 2fk4A8 ASP 43 HB2 -0.09 0.10 0.14 -0.04 2.71 2.81 2fk4A8 ASP 43 HB3 -0.06 -0.06 -0.01 -0.04 2.70 2.52 2fk4A8 LYS 44 H -0.11 0.42 -0.30 -0.55 8.42 7.88 2fk4A8 LYS 44 HA -0.08 0.30 0.49 -0.75 4.32 4.28 2fk4A8 LYS 44 HB2 -0.05 -0.10 0.06 -0.04 1.87 1.73 2fk4A8 LYS 44 HB3 -0.04 -0.04 0.09 -0.04 1.79 1.75 2fk4A8 LYS 44 HG2 -0.04 -0.03 -0.56 -0.04 1.46 0.79 2fk4A8 LYS 44 HG3 -0.02 -0.14 -0.03 -0.04 1.46 1.22 2fk4A8 LYS 44 HD2 0.01 -0.12 0.14 -0.04 1.69 1.68 2fk4A8 LYS 44 HD3 -0.02 0.34 0.38 -0.04 1.68 2.34 2fk4A8 LYS 44 HE2 0.00 -0.17 0.09 -0.04 2.99 2.88 2fk4A8 LYS 44 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.94 2fk4A8 LYS 45 H -0.19 0.20 0.19 -0.55 8.42 8.07 2fk4A8 LYS 45 HA -0.13 0.06 0.82 -0.75 4.32 4.32 2fk4A8 LYS 45 HB2 -0.23 0.04 0.16 -0.04 1.87 1.79 2fk4A8 LYS 45 HB3 -0.23 0.06 -0.11 -0.04 1.79 1.46 2fk4A8 LYS 45 HG2 -0.16 -0.30 -0.00 -0.04 1.46 0.95 2fk4A8 LYS 45 HG3 -0.13 -0.03 0.07 -0.04 1.46 1.33 2fk4A8 LYS 45 HD2 -0.54 -0.11 -0.04 -0.04 1.69 0.96 2fk4A8 LYS 45 HD3 0.02 -0.01 -0.53 -0.04 1.68 1.12 2fk4A8 LYS 45 HE2 -0.30 -0.10 0.04 -0.04 2.99 2.58 2fk4A8 LYS 45 HE3 0.04 0.06 0.25 -0.04 2.99 3.29 2fk4A8 GLN 46 H -0.15 0.09 0.18 -0.55 8.47 8.05 2fk4A8 GLN 46 HA -0.33 0.05 0.38 -0.75 4.36 3.71 2fk4A8 GLN 46 HB2 -0.10 -0.04 0.16 -0.04 2.15 2.13 2fk4A8 GLN 46 HB3 -0.06 -0.02 0.09 -0.04 2.02 1.99 2fk4A8 GLN 46 HG2 -0.04 0.02 0.07 -0.04 2.40 2.41 2fk4A8 GLN 46 HG3 -0.07 -0.00 0.15 -0.04 2.39 2.42 2fk4A8 GLN 46 HE21 -0.01 0.02 0.03 -0.04 6.97 6.97 2fk4A8 GLN 46 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 2fk4A8 ARG 47 H -0.22 0.01 -0.24 -0.55 8.46 7.46 2fk4A8 ARG 47 HA -0.32 0.19 0.49 -0.75 4.34 3.96 2fk4A8 ARG 47 HB2 -0.09 -0.03 -0.01 -0.04 1.90 1.73 2fk4A8 ARG 47 HB3 -0.06 0.21 -0.11 -0.04 1.80 1.80 2fk4A8 ARG 47 HG2 -0.08 -0.11 -0.15 -0.04 1.67 1.29 2fk4A8 ARG 47 HG3 -0.22 -0.04 -0.27 -0.04 1.67 1.10 2fk4A8 ARG 47 HD2 0.08 0.01 -0.12 -0.04 3.22 3.15 2fk4A8 ARG 47 HD3 0.06 0.03 -0.13 -0.04 3.22 3.14 2fk4A8 PHE 48 H 0.01 0.46 0.19 -0.55 8.34 8.44 2fk4A8 PHE 48 HA -0.18 0.10 0.93 -0.75 4.62 4.71 2fk4A8 PHE 48 HB2 -0.15 0.08 -0.10 -0.04 3.15 2.94 2fk4A8 PHE 48 HB3 0.11 -0.12 0.09 -0.04 3.06 3.10 2fk4A8 PHE 48 HD2 -0.89 -0.01 0.03 -0.04 7.28 6.37 2fk4A8 PHE 48 HE2 -0.60 -0.09 -0.24 -0.04 7.38 6.42 2fk4A8 PHE 48 HZ 0.15 -0.11 -0.12 -0.04 7.32 7.20 2fk4A8 HIS 49 H -0.22 0.29 0.17 -0.55 8.41 8.10 2fk4A8 HIS 49 HA -0.15 0.29 1.03 -0.75 4.63 5.04 2fk4A8 HIS 49 HB2 -0.17 -0.14 -0.05 -0.04 3.26 2.86 2fk4A8 HIS 49 HB3 -0.18 -0.11 -0.10 -0.04 3.20 2.77 2fk4A8 HIS 49 HD2 -0.03 -0.08 -0.10 -0.04 6.97 6.71 2fk4A8 HIS 49 HE1 -0.01 0.03 -0.16 -0.04 7.75 7.57 2fk4A8 ASN 50 H -0.42 0.95 0.53 -0.55 8.53 9.04 2fk4A8 ASN 50 HA -1.70 0.02 1.09 -0.75 4.76 3.41 2fk4A8 ASN 50 HB2 -1.91 -0.11 -0.23 -0.04 2.88 0.60 2fk4A8 ASN 50 HB3 -0.32 0.03 -0.13 -0.04 2.79 2.33 2fk4A8 ASN 50 HD21 -5.13 -0.09 -0.03 -0.04 7.03 1.74 2fk4A8 ASN 50 HD22 -0.68 0.07 -0.19 -0.04 7.74 6.90 2fk4A8 ILE 51 H -0.52 0.53 0.38 -0.55 8.25 8.09 2fk4A8 ILE 51 HA -0.17 -0.04 0.90 -0.75 4.18 4.11 2fk4A8 ILE 51 HB -0.13 0.10 0.05 -0.04 1.89 1.86 2fk4A8 ILE 51 HG12 -0.13 -0.00 -0.05 -0.04 1.49 1.27 2fk4A8 ILE 51 HG13 -0.19 -0.15 -0.22 -0.04 1.21 0.61 2fk4A8 ILE 51 HG23 -0.08 0.02 0.02 -0.04 0.93 0.84 2fk4A8 ILE 51 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.67 2fk4A8 ARG 52 H -0.10 0.05 0.14 -0.55 8.46 8.00 2fk4A8 ARG 52 HA -0.10 0.05 0.37 -0.75 4.34 3.91 2fk4A8 ARG 52 HB2 -0.05 -0.02 0.12 -0.04 1.90 1.90 2fk4A8 ARG 52 HB3 -0.05 0.05 0.04 -0.04 1.80 1.80 2fk4A8 ARG 52 HG2 -0.08 0.04 0.02 -0.04 1.67 1.62 2fk4A8 ARG 52 HG3 -0.07 -0.06 0.09 -0.04 1.67 1.60 2fk4A8 ARG 52 HD2 -0.04 -0.01 0.03 -0.04 3.22 3.16 2fk4A8 ARG 52 HD3 -0.04 0.03 0.01 -0.04 3.22 3.18 2fk4A8 GLY 53 H -0.03 0.14 0.15 -0.55 8.43 8.15 2fk4A8 GLY 53 HA2 0.01 0.03 0.41 -0.51 4.01 3.95 2fk4A8 GLY 53 HA3 -0.01 0.05 0.46 -0.51 4.01 4.01 2fk4A8 ARG 54 H -0.06 0.43 -1.07 -0.55 8.46 7.22 2fk4A8 ARG 54 HA 0.07 0.15 0.84 -0.75 4.34 4.65 2fk4A8 ARG 54 HB2 0.01 0.02 -0.22 -0.04 1.90 1.67 2fk4A8 ARG 54 HB3 -0.03 -0.09 -0.09 -0.04 1.80 1.55 2fk4A8 ARG 54 HG2 0.04 0.10 -0.26 -0.04 1.67 1.52 2fk4A8 ARG 54 HG3 0.06 -0.00 -0.07 -0.04 1.67 1.62 2fk4A8 ARG 54 HD2 -0.01 -0.11 -0.15 -0.04 3.22 2.91 2fk4A8 ARG 54 HD3 0.03 0.00 -0.29 -0.04 3.22 2.91 2fk4A8 TRP 55 H 0.21 0.09 0.25 -0.55 7.97 7.98 2fk4A8 TRP 55 HA -0.07 0.06 1.08 -0.75 4.62 4.95 2fk4A8 TRP 55 HB2 0.05 0.06 0.23 -0.04 3.23 3.53 2fk4A8 TRP 55 HB3 -0.00 -0.07 0.06 -0.04 3.23 3.18 2fk4A8 TRP 55 HD1 0.10 0.21 -0.15 -0.04 7.22 7.34 2fk4A8 TRP 55 HE1 0.20 -0.00 -0.14 -0.04 10.20 10.21 2fk4A8 TRP 55 HE3 -1.08 0.05 0.22 -0.04 7.59 6.73 2fk4A8 TRP 55 HZ2 0.15 -0.00 -0.24 -0.04 7.44 7.31 2fk4A8 TRP 55 HZ3 -0.92 -0.21 -0.30 -0.04 7.13 5.65 2fk4A8 TRP 55 HH2 0.03 -0.27 -0.19 -0.04 7.19 6.72 2fk4A8 THR 56 H -0.09 0.73 0.46 -0.55 8.28 8.83 2fk4A8 THR 56 HA 0.04 0.05 0.99 -0.75 4.39 4.72 2fk4A8 THR 56 HB -0.02 -0.16 0.16 -0.04 4.32 4.26 2fk4A8 THR 56 HG23 -0.07 0.09 -0.31 -0.04 1.22 0.90 2fk4A8 GLY 57 H 0.03 0.11 0.21 -0.55 8.43 8.24 2fk4A8 GLY 57 HA2 0.09 0.07 0.42 -0.51 4.01 4.08 2fk4A8 GLY 57 HA3 0.05 0.25 0.83 -0.51 4.01 4.63 2fk4A8 ARG 58 H 0.12 0.07 -0.87 -0.55 8.46 7.22 2fk4A8 ARG 58 HA 0.57 0.15 0.28 -0.75 4.34 4.59 2fk4A8 ARG 58 HB2 0.50 0.13 -0.12 -0.04 1.90 2.37 2fk4A8 ARG 58 HB3 0.21 -0.03 0.04 -0.04 1.80 1.98 2fk4A8 ARG 58 HG2 0.17 -0.09 -0.38 -0.04 1.67 1.33 2fk4A8 ARG 58 HG3 0.24 -0.03 -0.11 -0.04 1.67 1.72 2fk4A8 ARG 58 HD2 0.18 0.36 -0.72 -0.04 3.22 3.00 2fk4A8 ARG 58 HD3 0.14 0.01 -0.34 -0.04 3.22 2.98 2fk4A8 CYS 59 H 0.12 0.01 0.02 -0.55 8.50 8.11 2fk4A8 CYS 59 HA 0.10 0.23 0.68 -0.75 4.58 4.83 2fk4A8 CYS 59 HB2 0.07 -0.38 0.25 -0.04 2.97 2.87 2fk4A8 CYS 59 HB3 0.05 0.15 0.05 -0.04 2.97 3.18 2fk4A8 MET 60 H 0.09 -0.07 -0.33 -0.55 8.47 7.62 2fk4A8 MET 60 HA 0.05 0.09 0.35 -0.75 4.52 4.26 2fk4A8 MET 60 HB2 0.06 -0.11 0.12 -0.04 2.15 2.18 2fk4A8 MET 60 HB3 0.06 0.23 0.11 -0.04 2.03 2.39 2fk4A8 MET 60 HG2 0.04 0.04 -0.07 -0.04 2.63 2.60 2fk4A8 MET 60 HG3 0.03 0.00 0.06 -0.04 2.56 2.61 2fk4A8 MET 60 HE3 0.05 -0.02 0.03 -0.04 2.10 2.12 2fk4A8 SER 61 H 0.14 0.24 -0.49 -0.55 8.46 7.80 2fk4A8 SER 61 HA 0.09 0.07 0.39 -0.75 4.49 4.29 2fk4A8 SER 61 HB2 0.13 -0.00 0.06 -0.04 3.95 4.10 2fk4A8 SER 61 HB3 0.30 0.04 0.09 -0.04 3.93 4.32 2fk4A8 CYS 62 H 0.09 0.15 -0.43 -0.55 8.50 7.76 2fk4A8 CYS 62 HA 0.04 -0.01 0.41 -0.75 4.58 4.26 2fk4A8 CYS 62 HB2 0.05 0.13 0.16 -0.04 2.97 3.27 2fk4A8 CYS 62 HB3 0.04 0.03 0.07 -0.04 2.97 3.07 2fk4A8 SER 63 H 0.05 0.30 -0.51 -0.55 8.46 7.75 2fk4A8 SER 63 HA 0.02 0.03 0.32 -0.75 4.49 4.11 2fk4A8 SER 63 HB2 0.02 -0.07 0.05 -0.04 3.95 3.92 2fk4A8 SER 63 HB3 0.03 -0.14 0.13 -0.04 3.93 3.91 2fk4A8 ARG 64 H 0.03 0.36 -0.44 -0.55 8.46 7.86 2fk4A8 ARG 64 HA 0.02 -0.03 0.36 -0.75 4.34 3.94 2fk4A8 ARG 64 HB2 0.02 0.08 0.11 -0.04 1.90 2.07 2fk4A8 ARG 64 HB3 0.02 -0.07 0.04 -0.04 1.80 1.75 2fk4A8 ARG 64 HG2 0.02 -0.05 0.05 -0.04 1.67 1.66 2fk4A8 ARG 64 HG3 0.04 0.08 0.15 -0.04 1.67 1.89 2fk4A8 ARG 64 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 2fk4A8 ARG 64 HD3 0.03 -0.05 0.04 -0.04 3.22 3.20 2fk4A8 SER 65 H 0.02 0.37 -0.33 -0.55 8.46 7.97 2fk4A8 SER 65 HA 0.01 0.15 0.86 -0.75 4.49 4.76 2fk4A8 SER 65 HB2 0.01 -0.06 0.09 -0.04 3.95 3.94 2fk4A8 SER 65 HB3 0.01 0.01 -0.13 -0.04 3.93 3.78 2fk4A8 SER 66 H 0.01 0.12 0.13 -0.55 8.46 8.17 2fk4A8 SER 66 HA 0.01 0.08 0.38 -0.75 4.49 4.21 2fk4A8 SER 66 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 2fk4A8 SER 66 HB3 0.01 -0.01 0.06 -0.04 3.93 3.95 2fk4A8 ARG 67 H 0.01 0.11 -0.33 -0.55 8.46 7.69 2fk4A8 ARG 67 HA 0.02 0.17 0.31 -0.75 4.34 4.09 2fk4A8 ARG 67 HB2 0.01 0.15 -0.23 -0.04 1.90 1.79 2fk4A8 ARG 67 HB3 0.01 -0.04 -0.08 -0.04 1.80 1.65 2fk4A8 ARG 67 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 2fk4A8 ARG 67 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 2fk4A8 ARG 67 HD2 0.02 0.03 0.09 -0.04 3.22 3.31 2fk4A8 ARG 67 HD3 0.01 0.03 0.05 -0.04 3.22 3.26