============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 47 0.840 7.275 -4.753 -7.423 -99.200 -91.000 PHE 50 1.000 12.646 -0.687 -9.452 -99.200 -91.000 PHE 62 1.000 -3.279 2.388 -7.771 -99.200 -91.000 HIS 72 0.900 -28.778 4.896 -3.075 -99.200 -91.000 HIS 73 0.900 -30.238 7.346 -9.776 -99.200 -91.000 HIS 74 0.900 -30.307 -2.118 -9.803 -99.200 -91.000 HIS 75 0.900 -26.301 0.708 -3.644 -99.200 -91.000 HIS 76 0.900 -26.696 -5.327 -8.909 -99.200 -91.000 HIS 77 0.900 -27.053 -7.296 0.527 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k9qA9 MET 1 HA 0.00 -0.05 0.17 -0.75 4.52 3.89 2k9qA9 MET 1 HB2 0.00 -0.01 0.15 -0.04 2.15 2.25 2k9qA9 MET 1 HB3 0.00 -0.01 0.09 -0.04 2.03 2.08 2k9qA9 MET 1 HG2 0.00 0.02 0.03 -0.04 2.63 2.64 2k9qA9 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.56 2k9qA9 MET 1 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 2k9qA9 GLU 2 H 0.01 0.13 0.06 -0.55 8.60 8.24 2k9qA9 GLU 2 HA 0.01 -0.02 0.42 -0.75 4.29 3.95 2k9qA9 GLU 2 HB2 0.01 0.12 0.12 -0.04 2.09 2.29 2k9qA9 GLU 2 HB3 0.01 -0.09 0.12 -0.04 1.99 1.98 2k9qA9 GLU 2 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 2k9qA9 GLU 2 HG3 0.01 0.06 -0.38 -0.04 2.34 1.99 2k9qA9 LEU 3 H 0.01 0.15 0.16 -0.55 8.37 8.14 2k9qA9 LEU 3 HA 0.01 0.11 0.43 -0.75 4.35 4.15 2k9qA9 LEU 3 HB2 0.01 0.03 0.14 -0.04 1.64 1.78 2k9qA9 LEU 3 HB3 0.01 0.02 0.14 -0.04 1.64 1.76 2k9qA9 LEU 3 HG 0.01 -0.03 0.07 -0.04 1.64 1.64 2k9qA9 LEU 3 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 2k9qA9 LEU 3 HD23 0.02 0.02 -0.19 -0.04 0.89 0.69 2k9qA9 SER 4 H 0.01 0.07 -0.07 -0.55 8.46 7.92 2k9qA9 SER 4 HA 0.01 0.08 0.39 -0.75 4.49 4.21 2k9qA9 SER 4 HB2 0.01 0.13 0.04 -0.04 3.95 4.08 2k9qA9 SER 4 HB3 0.01 0.05 0.14 -0.04 3.93 4.09 2k9qA9 ASN 5 H 0.01 0.19 -0.37 -0.55 8.53 7.81 2k9qA9 ASN 5 HA 0.01 0.02 0.42 -0.75 4.76 4.46 2k9qA9 ASN 5 HB2 0.01 0.00 0.20 -0.04 2.88 3.05 2k9qA9 ASN 5 HB3 0.01 0.18 0.15 -0.04 2.79 3.09 2k9qA9 ASN 5 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 2k9qA9 ASN 5 HD22 0.00 -0.04 0.06 -0.04 7.74 7.72 2k9qA9 GLU 6 H 0.01 0.34 -0.13 -0.55 8.60 8.27 2k9qA9 GLU 6 HA 0.00 0.06 0.48 -0.75 4.29 4.08 2k9qA9 GLU 6 HB2 0.01 0.07 0.10 -0.04 2.09 2.23 2k9qA9 GLU 6 HB3 0.01 0.01 0.08 -0.04 1.99 2.04 2k9qA9 GLU 6 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 2k9qA9 GLU 6 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 2k9qA9 LEU 7 H 0.01 0.81 0.00 -0.55 8.37 8.65 2k9qA9 LEU 7 HA 0.01 -0.00 0.41 -0.75 4.35 4.02 2k9qA9 LEU 7 HB2 0.01 -0.02 0.05 -0.04 1.64 1.65 2k9qA9 LEU 7 HB3 0.01 0.05 0.10 -0.04 1.64 1.76 2k9qA9 LEU 7 HG 0.01 -0.02 -0.16 -0.04 1.64 1.43 2k9qA9 LEU 7 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 2k9qA9 LEU 7 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 2k9qA9 LYS 8 H 0.01 0.70 -0.19 -0.55 8.42 8.38 2k9qA9 LYS 8 HA 0.01 -0.03 0.41 -0.75 4.32 3.95 2k9qA9 LYS 8 HB2 0.01 0.10 0.17 -0.04 1.87 2.10 2k9qA9 LYS 8 HB3 0.01 0.11 0.16 -0.04 1.79 2.02 2k9qA9 LYS 8 HG2 0.01 -0.04 -0.12 -0.04 1.46 1.26 2k9qA9 LYS 8 HG3 0.01 -0.05 0.07 -0.04 1.46 1.44 2k9qA9 LYS 8 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 2k9qA9 LYS 8 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2k9qA9 LYS 8 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 2k9qA9 LYS 8 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 2k9qA9 VAL 9 H 0.01 0.42 -0.34 -0.55 8.24 7.78 2k9qA9 VAL 9 HA 0.00 -0.00 0.41 -0.75 4.13 3.79 2k9qA9 VAL 9 HB 0.00 0.20 0.21 -0.04 2.12 2.49 2k9qA9 VAL 9 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 2k9qA9 VAL 9 HG23 0.00 0.03 0.08 -0.04 0.95 1.02 2k9qA9 GLU 10 H 0.01 0.45 -0.18 -0.55 8.60 8.33 2k9qA9 GLU 10 HA 0.00 0.00 0.39 -0.75 4.29 3.93 2k9qA9 GLU 10 HB2 0.01 0.20 0.18 -0.04 2.09 2.44 2k9qA9 GLU 10 HB3 0.01 -0.05 0.03 -0.04 1.99 1.93 2k9qA9 GLU 10 HG2 0.00 0.08 0.10 -0.04 2.34 2.48 2k9qA9 GLU 10 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 2k9qA9 ARG 11 H 0.01 0.46 -0.26 -0.55 8.46 8.12 2k9qA9 ARG 11 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 2k9qA9 ARG 11 HB2 0.01 0.04 0.12 -0.04 1.90 2.03 2k9qA9 ARG 11 HB3 0.01 0.14 0.14 -0.04 1.80 2.05 2k9qA9 ARG 11 HG2 0.01 -0.06 -0.06 -0.04 1.67 1.52 2k9qA9 ARG 11 HG3 0.01 -0.04 0.02 -0.04 1.67 1.61 2k9qA9 ARG 11 HD2 0.01 0.04 -0.02 -0.04 3.22 3.22 2k9qA9 ARG 11 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 2k9qA9 ILE 12 H 0.01 0.51 -0.14 -0.55 8.25 8.07 2k9qA9 ILE 12 HA 0.00 -0.02 0.52 -0.75 4.18 3.93 2k9qA9 ILE 12 HB 0.00 0.13 0.16 -0.04 1.89 2.14 2k9qA9 ILE 12 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 2k9qA9 ILE 12 HG13 0.00 0.07 0.08 -0.04 1.21 1.32 2k9qA9 ILE 12 HG23 0.00 -0.02 -0.00 -0.04 0.93 0.87 2k9qA9 ILE 12 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.80 2k9qA9 ARG 13 H 0.00 0.49 -0.28 -0.55 8.46 8.12 2k9qA9 ARG 13 HA 0.00 -0.01 0.41 -0.75 4.34 3.99 2k9qA9 ARG 13 HB2 0.00 -0.01 0.09 -0.04 1.90 1.94 2k9qA9 ARG 13 HB3 0.00 0.13 0.21 -0.04 1.80 2.10 2k9qA9 ARG 13 HG2 0.00 0.01 -0.14 -0.04 1.67 1.50 2k9qA9 ARG 13 HG3 0.00 -0.03 0.05 -0.04 1.67 1.65 2k9qA9 ARG 13 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.18 2k9qA9 ARG 13 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 2k9qA9 LEU 14 H 0.01 0.40 -0.19 -0.55 8.37 8.03 2k9qA9 LEU 14 HA 0.00 0.13 0.71 -0.75 4.35 4.45 2k9qA9 LEU 14 HB2 0.01 0.02 -0.01 -0.04 1.64 1.62 2k9qA9 LEU 14 HB3 0.01 -0.04 0.07 -0.04 1.64 1.64 2k9qA9 LEU 14 HG 0.01 -0.01 -0.11 -0.04 1.64 1.49 2k9qA9 LEU 14 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2k9qA9 LEU 14 HD23 0.00 0.01 -0.06 -0.04 0.89 0.81 2k9qA9 SER 15 H 0.00 0.08 -0.60 -0.55 8.46 7.40 2k9qA9 SER 15 HA 0.00 -0.04 0.40 -0.75 4.49 4.10 2k9qA9 SER 15 HB2 0.00 -0.11 0.12 -0.04 3.95 3.93 2k9qA9 SER 15 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 2k9qA9 LEU 16 H 0.01 0.26 0.05 -0.55 8.37 8.15 2k9qA9 LEU 16 HA 0.01 0.17 0.73 -0.75 4.35 4.51 2k9qA9 LEU 16 HB2 0.01 0.01 0.05 -0.04 1.64 1.66 2k9qA9 LEU 16 HB3 0.01 -0.05 -0.07 -0.04 1.64 1.49 2k9qA9 LEU 16 HG 0.01 0.00 -0.00 -0.04 1.64 1.61 2k9qA9 LEU 16 HD13 0.01 0.06 -0.28 -0.04 0.93 0.68 2k9qA9 LEU 16 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2k9qA9 THR 17 H 0.01 0.16 0.15 -0.55 8.28 8.04 2k9qA9 THR 17 HA 0.00 0.21 0.82 -0.75 4.39 4.67 2k9qA9 THR 17 HB 0.00 -0.18 0.06 -0.04 4.32 4.16 2k9qA9 THR 17 HG23 0.00 0.06 -0.05 -0.04 1.22 1.20 2k9qA9 ALA 18 H 0.00 0.26 0.15 -0.55 8.40 8.27 2k9qA9 ALA 18 HA 0.01 0.12 0.39 -0.75 4.34 4.10 2k9qA9 ALA 18 HB3 0.00 0.03 0.07 -0.04 1.41 1.48 2k9qA9 LYS 19 H 0.00 0.10 -0.11 -0.55 8.42 7.86 2k9qA9 LYS 19 HA 0.00 0.07 0.41 -0.75 4.32 4.05 2k9qA9 LYS 19 HB2 -0.00 0.03 0.10 -0.04 1.87 1.96 2k9qA9 LYS 19 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 2k9qA9 LYS 19 HG2 -0.00 0.03 -0.20 -0.04 1.46 1.24 2k9qA9 LYS 19 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 2k9qA9 LYS 19 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 2k9qA9 LYS 19 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 2k9qA9 LYS 19 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2k9qA9 LYS 19 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 2k9qA9 SER 20 H 0.00 0.05 -0.24 -0.55 8.46 7.72 2k9qA9 SER 20 HA -0.00 0.08 0.39 -0.75 4.49 4.20 2k9qA9 SER 20 HB2 0.00 0.05 0.12 -0.04 3.95 4.08 2k9qA9 SER 20 HB3 0.00 0.06 0.04 -0.04 3.93 4.00 2k9qA9 VAL 21 H 0.01 0.41 -0.21 -0.55 8.24 7.90 2k9qA9 VAL 21 HA 0.01 0.06 0.40 -0.75 4.13 3.84 2k9qA9 VAL 21 HB 0.01 0.04 0.13 -0.04 2.12 2.26 2k9qA9 VAL 21 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 2k9qA9 VAL 21 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 2k9qA9 ALA 22 H 0.01 0.52 -0.14 -0.55 8.40 8.24 2k9qA9 ALA 22 HA 0.01 -0.02 0.37 -0.75 4.34 3.94 2k9qA9 ALA 22 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 2k9qA9 GLU 23 H 0.00 0.56 -0.11 -0.55 8.60 8.51 2k9qA9 GLU 23 HA 0.00 0.03 0.44 -0.75 4.29 4.01 2k9qA9 GLU 23 HB2 -0.00 0.02 0.15 -0.04 2.09 2.22 2k9qA9 GLU 23 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.94 2k9qA9 GLU 23 HG2 -0.00 0.05 0.11 -0.04 2.34 2.46 2k9qA9 GLU 23 HG3 -0.01 -0.07 -0.01 -0.04 2.34 2.21 2k9qA9 GLU 24 H 0.01 0.66 -0.07 -0.55 8.60 8.65 2k9qA9 GLU 24 HA 0.01 0.02 0.43 -0.75 4.29 3.99 2k9qA9 GLU 24 HB2 0.01 0.05 0.19 -0.04 2.09 2.30 2k9qA9 GLU 24 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.91 2k9qA9 GLU 24 HG2 0.00 -0.04 0.08 -0.04 2.34 2.34 2k9qA9 GLU 24 HG3 0.01 -0.09 -0.01 -0.04 2.34 2.20 2k9qA9 MET 25 H 0.01 0.64 -0.06 -0.55 8.47 8.51 2k9qA9 MET 25 HA 0.01 0.01 0.42 -0.75 4.52 4.21 2k9qA9 MET 25 HB2 0.01 0.05 0.16 -0.04 2.15 2.33 2k9qA9 MET 25 HB3 0.01 -0.07 -0.03 -0.04 2.03 1.89 2k9qA9 MET 25 HG2 0.01 -0.03 0.02 -0.04 2.63 2.59 2k9qA9 MET 25 HG3 0.01 0.04 0.10 -0.04 2.56 2.68 2k9qA9 MET 25 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 2k9qA9 GLY 26 H 0.01 0.40 -0.25 -0.55 8.43 8.05 2k9qA9 GLY 26 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 2k9qA9 GLY 26 HA3 0.02 0.13 0.77 -0.51 4.01 4.42 2k9qA9 ILE 27 H 0.01 0.38 0.21 -0.55 8.25 8.30 2k9qA9 ILE 27 HA 0.01 0.16 0.86 -0.75 4.18 4.45 2k9qA9 ILE 27 HB 0.01 -0.12 0.08 -0.04 1.89 1.82 2k9qA9 ILE 27 HG12 0.01 0.04 -0.00 -0.04 1.49 1.49 2k9qA9 ILE 27 HG13 0.01 -0.03 -0.17 -0.04 1.21 0.97 2k9qA9 ILE 27 HG23 0.00 0.04 -0.24 -0.04 0.93 0.69 2k9qA9 ILE 27 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 2k9qA9 SER 28 H 0.01 0.12 0.15 -0.55 8.46 8.19 2k9qA9 SER 28 HA 0.00 0.19 0.52 -0.75 4.49 4.44 2k9qA9 SER 28 HB2 0.00 0.02 0.15 -0.04 3.95 4.08 2k9qA9 SER 28 HB3 0.01 0.14 0.14 -0.04 3.93 4.18 2k9qA9 ARG 29 H 0.00 0.23 0.18 -0.55 8.46 8.31 2k9qA9 ARG 29 HA 0.00 0.12 0.41 -0.75 4.34 4.11 2k9qA9 ARG 29 HB2 0.00 0.01 0.12 -0.04 1.90 1.99 2k9qA9 ARG 29 HB3 0.00 0.03 0.01 -0.04 1.80 1.80 2k9qA9 ARG 29 HG2 0.00 0.02 -0.04 -0.04 1.67 1.61 2k9qA9 ARG 29 HG3 0.00 0.04 0.06 -0.04 1.67 1.73 2k9qA9 ARG 29 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 2k9qA9 ARG 29 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 2k9qA9 GLN 30 H 0.00 0.06 -0.27 -0.55 8.47 7.72 2k9qA9 GLN 30 HA 0.00 0.11 0.37 -0.75 4.36 4.09 2k9qA9 GLN 30 HB2 0.00 -0.05 0.05 -0.04 2.15 2.11 2k9qA9 GLN 30 HB3 0.00 0.09 -0.02 -0.04 2.02 2.05 2k9qA9 GLN 30 HG2 0.00 -0.11 0.04 -0.04 2.40 2.30 2k9qA9 GLN 30 HG3 0.00 0.07 0.02 -0.04 2.39 2.44 2k9qA9 GLN 30 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 2k9qA9 GLN 30 HE22 0.00 0.04 -0.01 -0.04 7.69 7.68 2k9qA9 GLN 31 H 0.00 0.09 -0.28 -0.55 8.47 7.74 2k9qA9 GLN 31 HA 0.00 0.09 0.40 -0.75 4.36 4.10 2k9qA9 GLN 31 HB2 0.00 0.09 0.09 -0.04 2.15 2.29 2k9qA9 GLN 31 HB3 0.00 0.05 -0.01 -0.04 2.02 2.03 2k9qA9 GLN 31 HG2 0.00 0.05 0.02 -0.04 2.40 2.43 2k9qA9 GLN 31 HG3 0.00 -0.12 0.05 -0.04 2.39 2.28 2k9qA9 GLN 31 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 2k9qA9 GLN 31 HE22 0.00 0.06 0.02 -0.04 7.69 7.73 2k9qA9 LEU 32 H 0.01 0.34 -0.22 -0.55 8.37 7.94 2k9qA9 LEU 32 HA 0.01 0.06 0.38 -0.75 4.35 4.04 2k9qA9 LEU 32 HB2 0.01 0.04 0.03 -0.04 1.64 1.67 2k9qA9 LEU 32 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 2k9qA9 LEU 32 HG 0.01 -0.01 -0.19 -0.04 1.64 1.40 2k9qA9 LEU 32 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 2k9qA9 LEU 32 HD23 0.01 -0.03 0.02 -0.04 0.89 0.84 2k9qA9 CYS 33 H 0.01 0.70 -0.19 -0.55 8.50 8.47 2k9qA9 CYS 33 HA 0.01 -0.02 0.38 -0.75 4.58 4.19 2k9qA9 CYS 33 HB2 0.00 0.10 0.13 -0.04 2.97 3.16 2k9qA9 CYS 33 HB3 0.00 -0.03 0.01 -0.04 2.97 2.91 2k9qA9 ASN 34 H 0.01 0.39 -0.41 -0.55 8.53 7.97 2k9qA9 ASN 34 HA 0.01 0.04 0.31 -0.75 4.76 4.36 2k9qA9 ASN 34 HB2 0.01 0.18 0.16 -0.04 2.88 3.18 2k9qA9 ASN 34 HB3 0.01 -0.03 -0.05 -0.04 2.79 2.67 2k9qA9 ASN 34 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.94 2k9qA9 ASN 34 HD22 0.00 -0.07 -0.07 -0.04 7.74 7.56 2k9qA9 ILE 35 H 0.01 0.33 -0.26 -0.55 8.25 7.78 2k9qA9 ILE 35 HA 0.01 0.05 0.37 -0.75 4.18 3.86 2k9qA9 ILE 35 HB 0.01 0.10 0.15 -0.04 1.89 2.11 2k9qA9 ILE 35 HG12 0.01 -0.03 0.02 -0.04 1.49 1.45 2k9qA9 ILE 35 HG13 0.01 0.07 0.06 -0.04 1.21 1.31 2k9qA9 ILE 35 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 2k9qA9 ILE 35 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.81 2k9qA9 GLU 36 H 0.01 0.34 -0.18 -0.55 8.60 8.22 2k9qA9 GLU 36 HA 0.01 0.03 0.45 -0.75 4.29 4.02 2k9qA9 GLU 36 HB2 0.01 -0.03 0.08 -0.04 2.09 2.10 2k9qA9 GLU 36 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 2k9qA9 GLU 36 HG2 0.01 0.01 -0.09 -0.04 2.34 2.22 2k9qA9 GLU 36 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 2k9qA9 GLN 37 H 0.01 0.63 -0.24 -0.55 8.47 8.33 2k9qA9 GLN 37 HA 0.01 0.05 0.64 -0.75 4.36 4.31 2k9qA9 GLN 37 HB2 0.00 0.06 0.10 -0.04 2.15 2.28 2k9qA9 GLN 37 HB3 0.00 -0.09 0.17 -0.04 2.02 2.06 2k9qA9 GLN 37 HG2 0.01 0.04 -0.01 -0.04 2.40 2.40 2k9qA9 GLN 37 HG3 0.00 -0.09 -0.01 -0.04 2.39 2.25 2k9qA9 GLN 37 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 2k9qA9 GLN 37 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2k9qA9 SER 38 H 0.01 0.37 -0.77 -0.55 8.46 7.52 2k9qA9 SER 38 HA 0.01 -0.08 0.57 -0.75 4.49 4.23 2k9qA9 SER 38 HB2 0.01 0.07 -0.20 -0.04 3.95 3.79 2k9qA9 SER 38 HB3 0.01 0.07 0.01 -0.04 3.93 3.97 2k9qA9 GLU 39 H 0.01 0.07 0.07 -0.55 8.60 8.20 2k9qA9 GLU 39 HA 0.01 0.15 0.70 -0.75 4.29 4.39 2k9qA9 GLU 39 HB2 0.01 0.06 0.10 -0.04 2.09 2.22 2k9qA9 GLU 39 HB3 0.01 -0.11 0.19 -0.04 1.99 2.04 2k9qA9 GLU 39 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 2k9qA9 GLU 39 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 2k9qA9 THR 40 H 0.01 0.04 0.10 -0.55 8.28 7.88 2k9qA9 THR 40 HA 0.01 -0.05 0.38 -0.75 4.39 3.97 2k9qA9 THR 40 HB 0.01 0.05 0.02 -0.04 4.32 4.35 2k9qA9 THR 40 HG23 0.01 -0.01 0.10 -0.04 1.22 1.27 2k9qA9 ALA 41 H 0.02 -0.03 0.27 -0.55 8.40 8.11 2k9qA9 ALA 41 HA 0.02 0.20 0.72 -0.75 4.34 4.52 2k9qA9 ALA 41 HB3 0.02 -0.02 0.12 -0.04 1.41 1.50 2k9qA9 PRO 42 HA 0.01 0.11 0.41 -0.51 4.44 4.47 2k9qA9 PRO 42 HB2 0.02 -0.18 0.07 -0.04 2.28 2.15 2k9qA9 PRO 42 HB3 0.01 0.12 0.13 -0.04 2.02 2.25 2k9qA9 PRO 42 HG2 0.03 -0.08 0.10 -0.04 2.03 2.04 2k9qA9 PRO 42 HG3 0.02 0.12 0.09 -0.04 2.03 2.22 2k9qA9 PRO 42 HD2 0.02 0.11 0.25 -0.04 3.68 4.02 2k9qA9 PRO 42 HD3 0.02 0.25 0.20 -0.04 3.65 4.08 2k9qA9 VAL 43 H 0.01 0.22 0.19 -0.55 8.24 8.11 2k9qA9 VAL 43 HA 0.04 0.11 0.44 -0.75 4.13 3.97 2k9qA9 VAL 43 HB 0.03 0.02 0.07 -0.04 2.12 2.20 2k9qA9 VAL 43 HG13 0.01 0.03 0.07 -0.04 0.97 1.04 2k9qA9 VAL 43 HG23 -0.01 0.02 0.03 -0.04 0.95 0.94 2k9qA9 VAL 44 H 0.03 0.07 -0.37 -0.55 8.24 7.41 2k9qA9 VAL 44 HA 0.07 0.08 0.35 -0.75 4.13 3.88 2k9qA9 VAL 44 HB 0.01 0.01 0.08 -0.04 2.12 2.17 2k9qA9 VAL 44 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 2k9qA9 VAL 44 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 2k9qA9 VAL 45 H 0.06 0.27 -0.33 -0.55 8.24 7.70 2k9qA9 VAL 45 HA 0.10 0.07 0.40 -0.75 4.13 3.94 2k9qA9 VAL 45 HB 0.05 0.09 0.08 -0.04 2.12 2.31 2k9qA9 VAL 45 HG13 0.06 0.00 -0.08 -0.04 0.97 0.91 2k9qA9 VAL 45 HG23 0.06 -0.00 0.03 -0.04 0.95 0.99 2k9qA9 LYS 46 H 0.08 0.20 -0.20 -0.55 8.42 7.94 2k9qA9 LYS 46 HA 0.07 0.04 0.41 -0.75 4.32 4.08 2k9qA9 LYS 46 HB2 0.08 0.09 0.16 -0.04 1.87 2.16 2k9qA9 LYS 46 HB3 0.07 0.00 0.03 -0.04 1.79 1.85 2k9qA9 LYS 46 HG2 0.05 0.00 0.03 -0.04 1.46 1.50 2k9qA9 LYS 46 HG3 0.05 0.00 0.05 -0.04 1.46 1.52 2k9qA9 LYS 46 HD2 0.04 -0.01 0.03 -0.04 1.69 1.70 2k9qA9 LYS 46 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 2k9qA9 LYS 46 HE2 0.03 0.00 0.00 -0.04 2.99 2.98 2k9qA9 LYS 46 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 2k9qA9 TYR 47 H 0.19 0.60 -0.21 -0.55 8.29 8.32 2k9qA9 TYR 47 HA 0.05 0.01 0.39 -0.75 4.56 4.25 2k9qA9 TYR 47 HB2 0.01 0.00 0.08 -0.04 3.06 3.10 2k9qA9 TYR 47 HB3 0.04 0.14 0.14 -0.04 2.98 3.26 2k9qA9 TYR 47 HD2 -0.01 0.01 -0.07 -0.04 7.15 7.03 2k9qA9 TYR 47 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 2k9qA9 ILE 48 H 0.18 0.50 -0.23 -0.55 8.25 8.15 2k9qA9 ILE 48 HA 0.06 0.00 0.42 -0.75 4.18 3.91 2k9qA9 ILE 48 HB 0.10 0.18 0.19 -0.04 1.89 2.32 2k9qA9 ILE 48 HG12 0.21 -0.04 0.03 -0.04 1.49 1.64 2k9qA9 ILE 48 HG13 0.21 0.16 0.10 -0.04 1.21 1.64 2k9qA9 ILE 48 HG23 0.07 -0.02 -0.07 -0.04 0.93 0.86 2k9qA9 ILE 48 HD13 0.22 -0.02 -0.02 -0.04 0.88 1.02 2k9qA9 ALA 49 H 0.06 0.44 -0.16 -0.55 8.40 8.19 2k9qA9 ALA 49 HA -0.02 -0.01 0.41 -0.75 4.34 3.97 2k9qA9 ALA 49 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2k9qA9 PHE 50 H 0.09 0.50 -0.29 -0.55 8.34 8.09 2k9qA9 PHE 50 HA -0.08 0.01 0.40 -0.75 4.62 4.19 2k9qA9 PHE 50 HB2 -0.11 0.02 0.12 -0.04 3.15 3.15 2k9qA9 PHE 50 HB3 -0.34 0.12 0.16 -0.04 3.06 2.95 2k9qA9 PHE 50 HD2 -0.13 0.00 -0.10 -0.04 7.28 7.02 2k9qA9 PHE 50 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.27 2k9qA9 PHE 50 HZ -0.02 -0.00 -0.02 -0.04 7.32 7.24 2k9qA9 LEU 51 H -0.08 0.47 -0.12 -0.55 8.37 8.09 2k9qA9 LEU 51 HA -0.08 0.03 0.41 -0.75 4.35 3.96 2k9qA9 LEU 51 HB2 -0.06 0.13 0.16 -0.04 1.64 1.83 2k9qA9 LEU 51 HB3 -0.04 -0.07 0.01 -0.04 1.64 1.50 2k9qA9 LEU 51 HG -0.38 0.11 0.08 -0.04 1.64 1.42 2k9qA9 LEU 51 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 2k9qA9 LEU 51 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 2k9qA9 ARG 52 H -0.07 0.51 -0.17 -0.55 8.46 8.18 2k9qA9 ARG 52 HA -0.07 0.15 0.48 -0.75 4.34 4.15 2k9qA9 ARG 52 HB2 -0.07 -0.04 0.13 -0.04 1.90 1.87 2k9qA9 ARG 52 HB3 -0.07 0.12 0.20 -0.04 1.80 2.00 2k9qA9 ARG 52 HG2 -0.07 0.02 -0.22 -0.04 1.67 1.36 2k9qA9 ARG 52 HG3 -0.07 0.00 0.07 -0.04 1.67 1.63 2k9qA9 ARG 52 HD2 -0.07 0.00 0.01 -0.04 3.22 3.12 2k9qA9 ARG 52 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 2k9qA9 SER 53 H -0.15 0.63 -0.16 -0.55 8.46 8.24 2k9qA9 SER 53 HA -0.12 -0.01 0.40 -0.75 4.49 4.00 2k9qA9 SER 53 HB2 -0.16 -0.02 0.14 -0.04 3.95 3.87 2k9qA9 SER 53 HB3 -0.40 0.17 0.13 -0.04 3.93 3.79 2k9qA9 LYS 54 H -0.19 0.33 -0.78 -0.55 8.42 7.23 2k9qA9 LYS 54 HA -0.14 0.09 0.67 -0.75 4.32 4.18 2k9qA9 LYS 54 HB2 -0.12 0.12 0.16 -0.04 1.87 1.99 2k9qA9 LYS 54 HB3 -0.09 -0.07 0.16 -0.04 1.79 1.74 2k9qA9 LYS 54 HG2 -0.26 -0.04 -0.02 -0.04 1.46 1.10 2k9qA9 LYS 54 HG3 -0.46 0.23 0.01 -0.04 1.46 1.19 2k9qA9 LYS 54 HD2 -0.14 -0.04 -0.07 -0.04 1.69 1.39 2k9qA9 LYS 54 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 2k9qA9 LYS 54 HE2 -0.04 0.01 0.03 -0.04 2.99 2.95 2k9qA9 LYS 54 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.95 2k9qA9 GLY 55 H -0.09 0.67 -0.28 -0.55 8.43 8.18 2k9qA9 GLY 55 HA2 -0.05 -0.00 0.30 -0.51 4.01 3.75 2k9qA9 GLY 55 HA3 -0.05 0.08 0.65 -0.51 4.01 4.18 2k9qA9 VAL 56 H -0.06 0.34 -0.04 -0.55 8.24 7.93 2k9qA9 VAL 56 HA -0.02 0.04 0.45 -0.75 4.13 3.84 2k9qA9 VAL 56 HB -0.04 -0.08 -0.30 -0.04 2.12 1.66 2k9qA9 VAL 56 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.76 2k9qA9 VAL 56 HG23 -0.03 0.00 -0.03 -0.04 0.95 0.85 2k9qA9 ASP 57 H -0.01 0.16 0.17 -0.55 8.40 8.17 2k9qA9 ASP 57 HA -0.04 0.11 0.68 -0.75 4.63 4.63 2k9qA9 ASP 57 HB2 -0.00 0.04 0.23 -0.04 2.71 2.94 2k9qA9 ASP 57 HB3 -0.01 -0.18 0.08 -0.04 2.70 2.55 2k9qA9 LEU 58 H -0.08 0.30 0.20 -0.55 8.37 8.24 2k9qA9 LEU 58 HA 0.04 0.14 0.63 -0.75 4.35 4.41 2k9qA9 LEU 58 HB2 -0.24 0.04 0.08 -0.04 1.64 1.48 2k9qA9 LEU 58 HB3 -0.44 -0.00 0.06 -0.04 1.64 1.22 2k9qA9 LEU 58 HG -0.07 0.05 -0.02 -0.04 1.64 1.55 2k9qA9 LEU 58 HD13 0.15 0.00 -0.02 -0.04 0.93 1.03 2k9qA9 LEU 58 HD23 -0.03 0.04 -0.36 -0.04 0.89 0.49 2k9qA9 ASN 59 H -0.06 0.09 -0.10 -0.55 8.53 7.91 2k9qA9 ASN 59 HA -0.04 0.11 0.41 -0.75 4.76 4.50 2k9qA9 ASN 59 HB2 -0.00 0.08 -0.02 -0.04 2.88 2.90 2k9qA9 ASN 59 HB3 -0.05 0.05 0.09 -0.04 2.79 2.84 2k9qA9 ASN 59 HD21 -0.04 0.06 0.04 -0.04 7.03 7.05 2k9qA9 ASN 59 HD22 -0.02 0.06 0.04 -0.04 7.74 7.77 2k9qA9 ALA 60 H 0.03 0.10 -0.32 -0.55 8.40 7.67 2k9qA9 ALA 60 HA 0.04 0.11 0.37 -0.75 4.34 4.11 2k9qA9 ALA 60 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 2k9qA9 LEU 61 H 0.11 0.12 -0.25 -0.55 8.37 7.80 2k9qA9 LEU 61 HA 0.08 0.07 0.38 -0.75 4.35 4.14 2k9qA9 LEU 61 HB2 0.27 0.02 0.15 -0.04 1.64 2.04 2k9qA9 LEU 61 HB3 0.17 0.02 -0.03 -0.04 1.64 1.76 2k9qA9 LEU 61 HG 0.11 0.00 0.03 -0.04 1.64 1.74 2k9qA9 LEU 61 HD13 0.05 0.01 0.01 -0.04 0.93 0.96 2k9qA9 LEU 61 HD23 0.07 0.01 -0.00 -0.04 0.89 0.93 2k9qA9 PHE 62 H 0.46 0.51 -0.15 -0.55 8.34 8.61 2k9qA9 PHE 62 HA 0.01 0.02 0.48 -0.75 4.62 4.38 2k9qA9 PHE 62 HB2 0.01 0.04 0.17 -0.04 3.15 3.33 2k9qA9 PHE 62 HB3 0.01 -0.00 -0.00 -0.04 3.06 3.03 2k9qA9 PHE 62 HD2 0.01 -0.00 0.02 -0.04 7.28 7.27 2k9qA9 PHE 62 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 2k9qA9 PHE 62 HZ 0.03 -0.03 -0.02 -0.04 7.32 7.26 2k9qA9 ASP 63 H 0.16 0.66 -0.08 -0.55 8.40 8.60 2k9qA9 ASP 63 HA 0.07 0.09 0.43 -0.75 4.63 4.47 2k9qA9 ASP 63 HB2 0.06 0.02 0.17 -0.04 2.71 2.92 2k9qA9 ASP 63 HB3 0.04 -0.05 0.01 -0.04 2.70 2.66 2k9qA9 ARG 64 H 0.06 0.41 -0.35 -0.55 8.46 8.02 2k9qA9 ARG 64 HA 0.02 -0.03 0.34 -0.75 4.34 3.91 2k9qA9 ARG 64 HB2 0.03 0.08 0.13 -0.04 1.90 2.11 2k9qA9 ARG 64 HB3 0.02 0.05 0.10 -0.04 1.80 1.94 2k9qA9 ARG 64 HG2 0.01 -0.09 -0.02 -0.04 1.67 1.54 2k9qA9 ARG 64 HG3 0.01 0.03 -0.08 -0.04 1.67 1.58 2k9qA9 ARG 64 HD2 0.01 0.03 0.04 -0.04 3.22 3.26 2k9qA9 ARG 64 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 2k9qA9 ILE 65 H 0.00 0.28 -0.28 -0.55 8.25 7.71 2k9qA9 ILE 65 HA -0.02 -0.01 0.47 -0.75 4.18 3.86 2k9qA9 ILE 65 HB -0.09 -0.01 0.25 -0.04 1.89 1.99 2k9qA9 ILE 65 HG12 -0.05 -0.06 0.02 -0.04 1.49 1.36 2k9qA9 ILE 65 HG13 -0.05 0.15 0.11 -0.04 1.21 1.37 2k9qA9 ILE 65 HG23 -0.06 -0.03 -0.07 -0.04 0.93 0.73 2k9qA9 ILE 65 HD13 -0.19 -0.04 0.00 -0.04 0.88 0.61 2k9qA9 ILE 66 H -0.01 0.28 0.11 -0.55 8.25 8.08 2k9qA9 ILE 66 HA 0.00 0.04 0.60 -0.75 4.18 4.07 2k9qA9 ILE 66 HB 0.02 -0.04 -0.06 -0.04 1.89 1.78 2k9qA9 ILE 66 HG12 0.01 -0.01 0.17 -0.04 1.49 1.62 2k9qA9 ILE 66 HG13 0.06 0.08 0.08 -0.04 1.21 1.39 2k9qA9 ILE 66 HG23 -0.01 -0.02 0.00 -0.04 0.93 0.86 2k9qA9 ILE 66 HD13 0.09 -0.05 -0.07 -0.04 0.88 0.81 2k9qA9 VAL 67 H 0.01 0.14 0.18 -0.55 8.24 8.02 2k9qA9 VAL 67 HA 0.02 0.12 0.90 -0.75 4.13 4.42 2k9qA9 VAL 67 HB 0.01 -0.04 0.14 -0.04 2.12 2.19 2k9qA9 VAL 67 HG13 0.01 0.02 -0.03 -0.04 0.97 0.92 2k9qA9 VAL 67 HG23 0.01 0.02 -0.18 -0.04 0.95 0.76 2k9qA9 ASN 68 H 0.02 0.09 0.09 -0.55 8.53 8.18 2k9qA9 ASN 68 HA 0.02 0.04 0.36 -0.75 4.76 4.43 2k9qA9 ASN 68 HB2 0.01 0.03 0.08 -0.04 2.88 2.97 2k9qA9 ASN 68 HB3 0.01 -0.13 0.14 -0.04 2.79 2.77 2k9qA9 ASN 68 HD21 0.02 0.03 -0.00 -0.04 7.03 7.04 2k9qA9 ASN 68 HD22 0.03 0.00 -0.06 -0.04 7.74 7.67 2k9qA9 LYS 69 H 0.02 0.03 0.10 -0.55 8.42 8.01 2k9qA9 LYS 69 HA 0.02 -0.09 0.34 -0.75 4.32 3.83 2k9qA9 LYS 69 HB2 0.01 -0.09 -0.11 -0.04 1.87 1.63 2k9qA9 LYS 69 HB3 0.00 0.26 0.11 -0.04 1.79 2.12 2k9qA9 LYS 69 HG2 0.00 0.10 -0.10 -0.04 1.46 1.42 2k9qA9 LYS 69 HG3 0.01 -0.08 -0.04 -0.04 1.46 1.31 2k9qA9 LYS 69 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 2k9qA9 LYS 69 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 2k9qA9 LYS 69 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2k9qA9 LYS 69 HE3 -0.03 0.03 -0.06 -0.04 2.99 2.89 2k9qA9 LEU 70 H 0.03 -0.06 0.05 -0.55 8.37 7.84 2k9qA9 LEU 70 HA 0.04 0.24 0.67 -0.75 4.35 4.54 2k9qA9 LEU 70 HB2 0.04 0.05 0.05 -0.04 1.64 1.74 2k9qA9 LEU 70 HB3 0.05 -0.23 0.20 -0.04 1.64 1.62 2k9qA9 LEU 70 HG 0.10 0.15 -0.21 -0.04 1.64 1.64 2k9qA9 LEU 70 HD13 0.06 0.02 0.04 -0.04 0.93 1.01 2k9qA9 LEU 70 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 2k9qA9 GLU 71 H 0.07 -0.05 0.09 -0.55 8.60 8.17 2k9qA9 GLU 71 HA 0.11 -0.04 0.34 -0.75 4.29 3.95 2k9qA9 GLU 71 HB2 0.08 0.26 -0.30 -0.04 2.09 2.09 2k9qA9 GLU 71 HB3 0.17 -0.02 0.04 -0.04 1.99 2.14 2k9qA9 GLU 71 HG2 0.07 -0.02 0.02 -0.04 2.34 2.37 2k9qA9 GLU 71 HG3 0.05 -0.11 -0.23 -0.04 2.34 2.01 2k9qA9 HIS 72 H 0.21 0.11 0.12 -0.55 8.41 8.31 2k9qA9 HIS 72 HA 0.15 0.20 0.83 -0.75 4.63 5.05 2k9qA9 HIS 72 HB2 0.01 -0.02 -0.06 -0.04 3.26 3.15 2k9qA9 HIS 72 HB3 -0.02 -0.03 0.12 -0.04 3.20 3.23 2k9qA9 HIS 72 HD2 -0.09 -0.04 -0.07 -0.04 6.97 6.73 2k9qA9 HIS 72 HE1 -0.47 -0.01 -0.08 -0.04 7.75 7.14 2k9qA9 HIS 73 H 0.02 0.22 -0.09 -0.55 8.41 8.01 2k9qA9 HIS 73 HA -0.19 0.11 0.62 -0.75 4.63 4.41 2k9qA9 HIS 73 HB2 -0.01 0.05 -0.12 -0.04 3.26 3.15 2k9qA9 HIS 73 HB3 -0.01 -0.04 0.12 -0.04 3.20 3.22 2k9qA9 HIS 73 HD2 -0.01 -0.03 0.01 -0.04 6.97 6.89 2k9qA9 HIS 73 HE1 0.01 -0.06 0.01 -0.04 7.75 7.67 2k9qA9 HIS 74 H 0.19 0.16 0.13 -0.55 8.41 8.35 2k9qA9 HIS 74 HA -0.01 0.12 0.72 -0.75 4.63 4.71 2k9qA9 HIS 74 HB2 0.01 -0.00 0.06 -0.04 3.26 3.29 2k9qA9 HIS 74 HB3 -0.06 0.01 0.14 -0.04 3.20 3.25 2k9qA9 HIS 74 HD2 -0.34 -0.10 -0.66 -0.04 6.97 5.83 2k9qA9 HIS 74 HE1 0.10 -0.01 -0.04 -0.04 7.75 7.77 2k9qA9 HIS 75 H -0.22 0.22 0.14 -0.55 8.41 8.00 2k9qA9 HIS 75 HA -0.00 0.14 0.89 -0.75 4.63 4.91 2k9qA9 HIS 75 HB2 -0.01 -0.00 -0.01 -0.04 3.26 3.20 2k9qA9 HIS 75 HB3 0.02 0.03 -0.08 -0.04 3.20 3.13 2k9qA9 HIS 75 HD2 0.04 -0.13 -0.35 -0.04 6.97 6.48 2k9qA9 HIS 75 HE1 0.05 0.01 0.00 -0.04 7.75 7.77 2k9qA9 HIS 76 H -0.12 0.19 0.11 -0.55 8.41 8.05 2k9qA9 HIS 76 HA 0.16 0.07 0.45 -0.75 4.63 4.55 2k9qA9 HIS 76 HB2 0.08 -0.00 0.13 -0.04 3.26 3.42 2k9qA9 HIS 76 HB3 0.10 0.01 0.02 -0.04 3.20 3.27 2k9qA9 HIS 76 HD2 0.01 0.03 0.03 -0.04 6.97 6.99 2k9qA9 HIS 76 HE1 -0.14 -0.01 -0.04 -0.04 7.75 7.52 2k9qA9 HIS 77 H 0.23 0.16 -0.16 -0.55 8.41 8.10 2k9qA9 HIS 77 HA 0.09 0.19 0.34 -0.75 4.63 4.51 2k9qA9 HIS 77 HB2 0.08 0.12 -0.21 -0.04 3.26 3.21 2k9qA9 HIS 77 HB3 0.09 -0.02 -0.06 -0.04 3.20 3.17 2k9qA9 HIS 77 HD2 0.05 0.00 0.01 -0.04 6.97 6.98 2k9qA9 HIS 77 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73