============================================================================= 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. TYR 8 0.840 -32.407 -17.050 -6.146 -99.200 -91.000 TRP 23 1.040 -18.947 -6.855 -13.902 -99.200 -91.000 TRP6 23 1.020 -17.368 -6.170 -15.514 -99.200 -91.000 PHE 38 1.000 -21.752 -15.658 -19.339 -99.200 -91.000 PHE 39 1.000 -18.533 -11.621 -15.301 -99.200 -91.000 HIS 44 0.900 -10.803 -12.578 -15.918 -99.200 -91.000 HIS 56 0.900 -7.582 -7.626 -0.284 -99.200 -91.000 TYR 59 0.840 0.218 -8.960 -10.623 -99.200 -91.000 PHE 69 1.000 -18.847 -10.773 -10.408 -99.200 -91.000 TYR 80 0.840 -15.329 -10.510 5.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2qA16 MET 1 HA 0.04 -0.09 0.19 -0.75 4.52 3.91 2k2qA16 MET 1 HB2 0.03 0.02 0.03 -0.04 2.15 2.19 2k2qA16 MET 1 HB3 0.08 -0.05 0.07 -0.04 2.03 2.09 2k2qA16 MET 1 HG2 0.05 0.02 -0.21 -0.04 2.63 2.44 2k2qA16 MET 1 HG3 0.03 -0.01 -0.04 -0.04 2.56 2.50 2k2qA16 MET 1 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 2k2qA16 GLY 2 H 0.05 0.08 0.07 -0.55 8.43 8.08 2k2qA16 GLY 2 HA2 0.05 -0.05 0.38 -0.51 4.01 3.88 2k2qA16 GLY 2 HA3 0.06 0.16 0.47 -0.51 4.01 4.19 2k2qA16 VAL 3 H 0.06 0.06 0.06 -0.55 8.24 7.87 2k2qA16 VAL 3 HA 0.16 0.19 0.85 -0.75 4.13 4.57 2k2qA16 VAL 3 HB 0.06 0.02 0.14 -0.04 2.12 2.29 2k2qA16 VAL 3 HG13 0.10 0.02 -0.19 -0.04 0.97 0.85 2k2qA16 VAL 3 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 2k2qA16 THR 4 H 0.05 -0.06 -0.05 -0.55 8.28 7.67 2k2qA16 THR 4 HA 0.03 0.19 0.64 -0.75 4.39 4.50 2k2qA16 THR 4 HB 0.03 0.10 -0.07 -0.04 4.32 4.33 2k2qA16 THR 4 HG23 0.02 0.00 0.02 -0.04 1.22 1.22 2k2qA16 GLU 5 H 0.02 0.07 0.09 -0.55 8.60 8.24 2k2qA16 GLU 5 HA 0.03 0.14 0.43 -0.75 4.29 4.13 2k2qA16 GLU 5 HB2 0.02 -0.07 0.14 -0.04 2.09 2.13 2k2qA16 GLU 5 HB3 0.02 0.03 0.02 -0.04 1.99 2.02 2k2qA16 GLU 5 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 2k2qA16 GLU 5 HG3 0.02 0.17 0.04 -0.04 2.34 2.52 2k2qA16 ALA 6 H 0.04 0.32 0.02 -0.55 8.40 8.24 2k2qA16 ALA 6 HA 0.05 0.01 0.39 -0.75 4.34 4.03 2k2qA16 ALA 6 HB3 0.05 0.02 0.05 -0.04 1.41 1.50 2k2qA16 GLN 7 H 0.06 0.18 0.12 -0.55 8.47 8.28 2k2qA16 GLN 7 HA 0.02 0.13 0.47 -0.75 4.36 4.23 2k2qA16 GLN 7 HB2 0.04 -0.00 0.15 -0.04 2.15 2.29 2k2qA16 GLN 7 HB3 -0.00 -0.01 0.20 -0.04 2.02 2.16 2k2qA16 GLN 7 HG2 0.03 0.08 0.09 -0.04 2.40 2.55 2k2qA16 GLN 7 HG3 0.02 -0.02 0.05 -0.04 2.39 2.40 2k2qA16 GLN 7 HE21 0.02 0.30 -0.40 -0.04 6.97 6.85 2k2qA16 GLN 7 HE22 0.01 -0.06 -0.14 -0.04 7.69 7.46 2k2qA16 TYR 8 H 0.12 0.35 -1.24 -0.55 8.29 6.96 2k2qA16 TYR 8 HA 0.01 0.09 0.62 -0.75 4.56 4.52 2k2qA16 TYR 8 HB2 0.01 -0.03 -0.36 -0.04 3.06 2.65 2k2qA16 TYR 8 HB3 0.01 -0.04 0.01 -0.04 2.98 2.91 2k2qA16 TYR 8 HD2 0.01 -0.05 -0.06 -0.04 7.15 7.00 2k2qA16 TYR 8 HE2 0.01 0.05 0.04 -0.04 6.85 6.90 2k2qA16 VAL 9 H 0.06 0.20 0.03 -0.55 8.24 7.98 2k2qA16 VAL 9 HA 0.10 0.06 0.77 -0.75 4.13 4.30 2k2qA16 VAL 9 HB 0.05 0.10 -0.02 -0.04 2.12 2.20 2k2qA16 VAL 9 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.81 2k2qA16 VAL 9 HG23 0.04 0.01 0.00 -0.04 0.95 0.96 2k2qA16 ALA 10 H 0.12 -0.01 -0.05 -0.55 8.40 7.92 2k2qA16 ALA 10 HA 0.07 0.10 0.50 -0.75 4.34 4.26 2k2qA16 ALA 10 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 2k2qA16 PRO 11 HA 0.07 0.16 0.48 -0.51 4.44 4.64 2k2qA16 PRO 11 HB2 0.05 -0.26 0.16 -0.04 2.28 2.19 2k2qA16 PRO 11 HB3 0.07 0.07 0.03 -0.04 2.02 2.14 2k2qA16 PRO 11 HG2 0.05 -0.01 -0.22 -0.04 2.03 1.81 2k2qA16 PRO 11 HG3 0.05 0.01 0.00 -0.04 2.03 2.05 2k2qA16 PRO 11 HD2 0.06 0.07 0.10 -0.04 3.68 3.86 2k2qA16 PRO 11 HD3 0.06 0.36 0.29 -0.04 3.65 4.32 2k2qA16 THR 12 H 0.03 -0.01 0.17 -0.55 8.28 7.93 2k2qA16 THR 12 HA 0.04 0.26 0.69 -0.75 4.39 4.62 2k2qA16 THR 12 HB 0.02 -0.07 -0.01 -0.04 4.32 4.22 2k2qA16 THR 12 HG23 0.01 0.04 0.06 -0.04 1.22 1.29 2k2qA16 ASN 13 H 0.03 0.00 0.13 -0.55 8.53 8.15 2k2qA16 ASN 13 HA 0.02 0.31 0.79 -0.75 4.76 5.13 2k2qA16 ASN 13 HB2 0.02 0.15 -0.15 -0.04 2.88 2.86 2k2qA16 ASN 13 HB3 0.02 -0.16 0.04 -0.04 2.79 2.64 2k2qA16 ASN 13 HD21 0.02 0.13 0.05 -0.04 7.03 7.18 2k2qA16 ASN 13 HD22 0.01 0.07 0.05 -0.04 7.74 7.83 2k2qA16 ALA 14 H 0.02 0.29 0.14 -0.55 8.40 8.30 2k2qA16 ALA 14 HA 0.02 0.13 0.40 -0.75 4.34 4.14 2k2qA16 ALA 14 HB3 0.01 0.06 0.08 -0.04 1.41 1.53 2k2qA16 VAL 15 H 0.01 0.08 -0.26 -0.55 8.24 7.53 2k2qA16 VAL 15 HA 0.01 0.16 0.38 -0.75 4.13 3.93 2k2qA16 VAL 15 HB 0.01 -0.08 -0.00 -0.04 2.12 2.01 2k2qA16 VAL 15 HG13 0.00 0.03 -0.13 -0.04 0.97 0.83 2k2qA16 VAL 15 HG23 0.00 0.02 0.01 -0.04 0.95 0.95 2k2qA16 GLU 16 H 0.02 0.18 -0.39 -0.55 8.60 7.87 2k2qA16 GLU 16 HA 0.03 0.09 0.29 -0.75 4.29 3.94 2k2qA16 GLU 16 HB2 0.03 -0.10 0.14 -0.04 2.09 2.11 2k2qA16 GLU 16 HB3 0.05 0.12 0.01 -0.04 1.99 2.14 2k2qA16 GLU 16 HG2 0.00 -0.02 0.05 -0.04 2.34 2.33 2k2qA16 GLU 16 HG3 0.03 -0.11 0.08 -0.04 2.34 2.30 2k2qA16 SER 17 H 0.04 0.22 -0.43 -0.55 8.46 7.74 2k2qA16 SER 17 HA 0.06 0.05 0.46 -0.75 4.49 4.31 2k2qA16 SER 17 HB2 0.02 0.15 0.14 -0.04 3.95 4.22 2k2qA16 SER 17 HB3 0.03 0.02 0.08 -0.04 3.93 4.02 2k2qA16 LYS 18 H 0.02 0.36 -0.19 -0.55 8.42 8.06 2k2qA16 LYS 18 HA 0.00 0.08 0.48 -0.75 4.32 4.12 2k2qA16 LYS 18 HB2 0.01 0.02 0.14 -0.04 1.87 1.99 2k2qA16 LYS 18 HB3 0.01 0.04 0.22 -0.04 1.79 2.02 2k2qA16 LYS 18 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 2k2qA16 LYS 18 HG3 -0.00 0.01 0.05 -0.04 1.46 1.47 2k2qA16 LYS 18 HD2 -0.01 0.01 0.09 -0.04 1.69 1.74 2k2qA16 LYS 18 HD3 -0.01 -0.01 0.07 -0.04 1.68 1.68 2k2qA16 LYS 18 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 2k2qA16 LYS 18 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 2k2qA16 LEU 19 H 0.05 0.24 -1.00 -0.55 8.37 7.11 2k2qA16 LEU 19 HA 0.04 0.16 0.73 -0.75 4.35 4.52 2k2qA16 LEU 19 HB2 0.08 0.07 0.05 -0.04 1.64 1.80 2k2qA16 LEU 19 HB3 0.13 -0.05 0.00 -0.04 1.64 1.68 2k2qA16 LEU 19 HG 0.03 0.20 -0.35 -0.04 1.64 1.48 2k2qA16 LEU 19 HD13 0.01 -0.04 -0.13 -0.04 0.93 0.73 2k2qA16 LEU 19 HD23 0.04 -0.00 0.11 -0.04 0.89 1.00 2k2qA16 ALA 20 H 0.15 0.60 0.22 -0.55 8.40 8.83 2k2qA16 ALA 20 HA 0.52 0.06 0.62 -0.75 4.34 4.79 2k2qA16 ALA 20 HB3 0.34 0.03 0.14 -0.04 1.41 1.89 2k2qA16 GLU 21 H 0.03 0.13 -0.33 -0.55 8.60 7.87 2k2qA16 GLU 21 HA -0.00 0.08 0.38 -0.75 4.29 4.00 2k2qA16 GLU 21 HB2 -0.04 0.02 0.00 -0.04 2.09 2.03 2k2qA16 GLU 21 HB3 -0.01 0.23 0.16 -0.04 1.99 2.33 2k2qA16 GLU 21 HG2 -0.04 -0.09 -0.13 -0.04 2.34 2.05 2k2qA16 GLU 21 HG3 -0.10 -0.04 -0.11 -0.04 2.34 2.05 2k2qA16 ILE 22 H -0.22 0.21 -0.31 -0.55 8.25 7.38 2k2qA16 ILE 22 HA -0.22 0.16 0.42 -0.75 4.18 3.79 2k2qA16 ILE 22 HB -1.00 -0.02 0.10 -0.04 1.89 0.93 2k2qA16 ILE 22 HG12 -0.23 0.05 -0.01 -0.04 1.49 1.26 2k2qA16 ILE 22 HG13 -0.26 -0.01 0.01 -0.04 1.21 0.91 2k2qA16 ILE 22 HG23 -0.54 0.00 -0.08 -0.04 0.93 0.28 2k2qA16 ILE 22 HD13 -0.31 0.01 0.02 -0.04 0.88 0.56 2k2qA16 TRP 23 H -0.45 0.15 -0.12 -0.55 7.97 7.01 2k2qA16 TRP 23 HA -0.21 0.05 0.43 -0.75 4.62 4.13 2k2qA16 TRP 23 HB2 -0.29 0.11 0.19 -0.04 3.23 3.20 2k2qA16 TRP 23 HB3 -0.82 0.01 0.09 -0.04 3.23 2.47 2k2qA16 TRP 23 HD1 0.24 0.01 0.09 -0.04 7.22 7.52 2k2qA16 TRP 23 HE1 0.35 0.04 -0.00 -0.04 10.20 10.55 2k2qA16 TRP 23 HE3 -0.17 0.02 0.02 -0.04 7.59 7.42 2k2qA16 TRP 23 HZ2 0.16 -0.07 0.00 -0.04 7.44 7.49 2k2qA16 TRP 23 HZ3 0.04 0.12 -0.04 -0.04 7.13 7.20 2k2qA16 TRP 23 HH2 0.10 -0.06 -0.06 -0.04 7.19 7.13 2k2qA16 GLU 24 H 0.04 0.66 -0.03 -0.55 8.60 8.72 2k2qA16 GLU 24 HA -0.04 -0.06 0.54 -0.75 4.29 3.98 2k2qA16 GLU 24 HB2 -0.00 0.00 0.18 -0.04 2.09 2.23 2k2qA16 GLU 24 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 2k2qA16 GLU 24 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 2k2qA16 GLU 24 HG3 -0.01 0.15 -0.09 -0.04 2.34 2.36 2k2qA16 ARG 25 H -0.04 0.18 -0.60 -0.55 8.46 7.45 2k2qA16 ARG 25 HA -0.01 0.13 0.76 -0.75 4.34 4.46 2k2qA16 ARG 25 HB2 -0.04 0.08 0.10 -0.04 1.90 2.01 2k2qA16 ARG 25 HB3 -0.06 0.02 0.10 -0.04 1.80 1.81 2k2qA16 ARG 25 HG2 -0.04 -0.03 -0.01 -0.04 1.67 1.56 2k2qA16 ARG 25 HG3 -0.02 0.01 0.14 -0.04 1.67 1.76 2k2qA16 ARG 25 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.15 2k2qA16 ARG 25 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 2k2qA16 VAL 26 H -0.03 0.18 -0.00 -0.55 8.24 7.84 2k2qA16 VAL 26 HA -0.01 0.23 0.91 -0.75 4.13 4.51 2k2qA16 VAL 26 HB -0.03 -0.03 0.10 -0.04 2.12 2.11 2k2qA16 VAL 26 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.85 2k2qA16 VAL 26 HG23 -0.08 -0.01 -0.06 -0.04 0.95 0.76 2k2qA16 LEU 27 H 0.05 0.21 0.25 -0.55 8.37 8.32 2k2qA16 LEU 27 HA 0.05 0.19 0.77 -0.75 4.35 4.61 2k2qA16 LEU 27 HB2 0.08 -0.07 0.25 -0.04 1.64 1.85 2k2qA16 LEU 27 HB3 -0.07 -0.01 -0.01 -0.04 1.64 1.50 2k2qA16 LEU 27 HG 0.08 0.08 0.04 -0.04 1.64 1.79 2k2qA16 LEU 27 HD13 0.26 0.00 -0.15 -0.04 0.93 1.01 2k2qA16 LEU 27 HD23 0.01 -0.03 0.00 -0.04 0.89 0.84 2k2qA16 GLY 28 H -0.02 0.60 0.24 -0.55 8.43 8.71 2k2qA16 GLY 28 HA2 0.12 0.11 0.49 -0.51 4.01 4.22 2k2qA16 GLY 28 HA3 -0.01 -0.11 0.43 -0.51 4.01 3.81 2k2qA16 VAL 29 H 0.01 0.41 0.21 -0.55 8.24 8.32 2k2qA16 VAL 29 HA 0.01 0.06 0.38 -0.75 4.13 3.82 2k2qA16 VAL 29 HB 0.01 0.18 0.01 -0.04 2.12 2.28 2k2qA16 VAL 29 HG13 0.01 -0.02 0.10 -0.04 0.97 1.02 2k2qA16 VAL 29 HG23 0.01 -0.03 -0.57 -0.04 0.95 0.32 2k2qA16 SER 30 H 0.04 -0.08 -0.54 -0.55 8.46 7.33 2k2qA16 SER 30 HA 0.03 0.24 0.68 -0.75 4.49 4.69 2k2qA16 SER 30 HB2 0.08 0.08 -0.06 -0.04 3.95 4.01 2k2qA16 SER 30 HB3 0.06 0.10 0.05 -0.04 3.93 4.10 2k2qA16 GLY 31 H 0.02 0.04 -0.21 -0.55 8.43 7.73 2k2qA16 GLY 31 HA2 0.02 0.05 0.23 -0.51 4.01 3.80 2k2qA16 GLY 31 HA3 0.02 0.12 0.53 -0.51 4.01 4.18 2k2qA16 ILE 32 H 0.02 -0.10 -0.16 -0.55 8.25 7.46 2k2qA16 ILE 32 HA 0.02 0.08 0.55 -0.75 4.18 4.08 2k2qA16 ILE 32 HB -0.05 0.01 -0.05 -0.04 1.89 1.77 2k2qA16 ILE 32 HG12 0.02 0.08 -0.00 -0.04 1.49 1.54 2k2qA16 ILE 32 HG13 -0.00 -0.17 0.12 -0.04 1.21 1.12 2k2qA16 ILE 32 HG23 0.05 0.05 -0.14 -0.04 0.93 0.85 2k2qA16 ILE 32 HD13 -0.16 -0.01 -0.08 -0.04 0.88 0.59 2k2qA16 GLY 33 H 0.02 0.09 -0.03 -0.55 8.43 7.96 2k2qA16 GLY 33 HA2 0.04 0.14 0.75 -0.51 4.01 4.43 2k2qA16 GLY 33 HA3 0.06 0.17 0.38 -0.51 4.01 4.11 2k2qA16 ILE 34 H 0.07 0.72 0.13 -0.55 8.25 8.62 2k2qA16 ILE 34 HA -0.02 0.05 0.89 -0.75 4.18 4.35 2k2qA16 ILE 34 HB -0.13 0.15 0.15 -0.04 1.89 2.01 2k2qA16 ILE 34 HG12 0.06 0.03 -0.25 -0.04 1.49 1.29 2k2qA16 ILE 34 HG13 0.03 -0.07 -0.09 -0.04 1.21 1.04 2k2qA16 ILE 34 HG23 -0.09 -0.01 0.02 -0.04 0.93 0.81 2k2qA16 ILE 34 HD13 0.07 -0.01 -0.14 -0.04 0.88 0.76 2k2qA16 LEU 35 H -0.04 0.14 -0.09 -0.55 8.37 7.83 2k2qA16 LEU 35 HA -0.11 0.19 0.60 -0.75 4.35 4.27 2k2qA16 LEU 35 HB2 0.02 -0.14 -0.23 -0.04 1.64 1.25 2k2qA16 LEU 35 HB3 0.01 0.08 0.09 -0.04 1.64 1.78 2k2qA16 LEU 35 HG 0.02 0.15 -0.04 -0.04 1.64 1.73 2k2qA16 LEU 35 HD13 0.11 -0.03 -0.10 -0.04 0.93 0.88 2k2qA16 LEU 35 HD23 0.01 0.01 0.07 -0.04 0.89 0.94 2k2qA16 ASP 36 H -0.04 -0.06 0.04 -0.55 8.40 7.80 2k2qA16 ASP 36 HA -0.03 -0.07 0.37 -0.75 4.63 4.14 2k2qA16 ASP 36 HB2 -0.03 -0.02 -0.09 -0.04 2.71 2.53 2k2qA16 ASP 36 HB3 -0.02 0.29 0.07 -0.04 2.70 3.00 2k2qA16 ASN 37 H -0.06 0.02 0.13 -0.55 8.53 8.07 2k2qA16 ASN 37 HA 0.01 0.36 0.61 -0.75 4.76 4.99 2k2qA16 ASN 37 HB2 -0.02 0.31 0.30 -0.04 2.88 3.43 2k2qA16 ASN 37 HB3 -0.06 0.07 -0.25 -0.04 2.79 2.51 2k2qA16 ASN 37 HD21 -0.38 0.23 0.05 -0.04 7.03 6.89 2k2qA16 ASN 37 HD22 -0.70 -0.03 -0.02 -0.04 7.74 6.95 2k2qA16 PHE 38 H 0.12 0.40 0.20 -0.55 8.34 8.51 2k2qA16 PHE 38 HA -0.01 0.13 0.40 -0.75 4.62 4.38 2k2qA16 PHE 38 HB2 0.00 0.02 0.08 -0.04 3.15 3.21 2k2qA16 PHE 38 HB3 0.00 0.17 0.14 -0.04 3.06 3.32 2k2qA16 PHE 38 HD2 0.04 0.10 -0.08 -0.04 7.28 7.30 2k2qA16 PHE 38 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.32 2k2qA16 PHE 38 HZ -0.06 0.05 -0.04 -0.04 7.32 7.24 2k2qA16 PHE 39 H -0.68 0.08 -0.28 -0.55 8.34 6.91 2k2qA16 PHE 39 HA -0.30 0.21 0.71 -0.75 4.62 4.48 2k2qA16 PHE 39 HB2 -0.92 0.05 0.02 -0.04 3.15 2.25 2k2qA16 PHE 39 HB3 -0.60 0.02 -0.03 -0.04 3.06 2.41 2k2qA16 PHE 39 HD2 -0.69 0.06 -0.01 -0.04 7.28 6.59 2k2qA16 PHE 39 HE2 -1.29 0.03 0.03 -0.04 7.38 6.11 2k2qA16 PHE 39 HZ -1.79 -0.09 0.03 -0.04 7.32 5.43 2k2qA16 GLN 40 H -0.16 0.18 -0.30 -0.55 8.47 7.65 2k2qA16 GLN 40 HA -0.00 0.17 0.67 -0.75 4.36 4.44 2k2qA16 GLN 40 HB2 -0.07 -0.19 0.14 -0.04 2.15 2.00 2k2qA16 GLN 40 HB3 -0.03 0.10 0.06 -0.04 2.02 2.10 2k2qA16 GLN 40 HG2 0.02 0.02 -0.04 -0.04 2.40 2.36 2k2qA16 GLN 40 HG3 0.11 0.06 -0.03 -0.04 2.39 2.49 2k2qA16 GLN 40 HE21 0.03 -0.05 -0.06 -0.04 6.97 6.85 2k2qA16 GLN 40 HE22 0.00 0.67 0.18 -0.04 7.69 8.50 2k2qA16 ILE 41 H -0.10 0.05 -0.34 -0.55 8.25 7.31 2k2qA16 ILE 41 HA -0.03 0.18 0.81 -0.75 4.18 4.39 2k2qA16 ILE 41 HB -0.01 0.01 -0.01 -0.04 1.89 1.84 2k2qA16 ILE 41 HG12 -0.00 -0.01 -0.03 -0.04 1.49 1.40 2k2qA16 ILE 41 HG13 -0.01 0.01 -0.07 -0.04 1.21 1.09 2k2qA16 ILE 41 HG23 -0.01 0.00 -0.03 -0.04 0.93 0.86 2k2qA16 ILE 41 HD13 -0.01 0.00 0.04 -0.04 0.88 0.88 2k2qA16 GLY 42 H -0.16 -0.01 -0.15 -0.55 8.43 7.57 2k2qA16 GLY 42 HA2 -0.08 0.15 0.50 -0.51 4.01 4.08 2k2qA16 GLY 42 HA3 -0.07 0.04 0.33 -0.51 4.01 3.79 2k2qA16 GLY 43 H -0.29 0.45 0.01 -0.55 8.43 8.06 2k2qA16 GLY 43 HA2 -1.19 0.02 0.64 -0.51 4.01 2.98 2k2qA16 GLY 43 HA3 -1.27 0.15 0.57 -0.51 4.01 2.95 2k2qA16 HIS 44 H -0.69 0.50 0.34 -0.55 8.41 8.01 2k2qA16 HIS 44 HA -0.09 0.02 0.59 -0.75 4.63 4.40 2k2qA16 HIS 44 HB2 -0.04 -0.05 0.03 -0.04 3.26 3.16 2k2qA16 HIS 44 HB3 -0.07 0.05 -0.04 -0.04 3.20 3.10 2k2qA16 HIS 44 HD2 -0.07 0.27 0.17 -0.04 6.97 7.29 2k2qA16 HIS 44 HE1 -0.01 -0.07 -0.05 -0.04 7.75 7.57 2k2qA16 SER 45 H -0.66 -0.02 -0.18 -0.55 8.46 7.05 2k2qA16 SER 45 HA -0.60 -0.01 0.29 -0.75 4.49 3.42 2k2qA16 SER 45 HB2 0.13 0.30 -0.05 -0.04 3.95 4.29 2k2qA16 SER 45 HB3 0.21 -0.23 0.08 -0.04 3.93 3.95 2k2qA16 LEU 46 H 0.11 0.05 0.09 -0.55 8.37 8.07 2k2qA16 LEU 46 HA 0.19 0.30 0.79 -0.75 4.35 4.87 2k2qA16 LEU 46 HB2 0.17 0.03 0.22 -0.04 1.64 2.02 2k2qA16 LEU 46 HB3 0.15 0.11 -0.01 -0.04 1.64 1.85 2k2qA16 LEU 46 HG 0.08 -0.15 -0.03 -0.04 1.64 1.50 2k2qA16 LEU 46 HD13 0.39 0.00 -0.09 -0.04 0.93 1.19 2k2qA16 LEU 46 HD23 0.12 0.03 -0.03 -0.04 0.89 0.97 2k2qA16 LYS 47 H 0.40 0.07 0.02 -0.55 8.42 8.36 2k2qA16 LYS 47 HA 0.19 0.31 0.69 -0.75 4.32 4.74 2k2qA16 LYS 47 HB2 0.46 -0.07 -0.01 -0.04 1.87 2.21 2k2qA16 LYS 47 HB3 0.13 -0.21 0.23 -0.04 1.79 1.91 2k2qA16 LYS 47 HG2 0.24 0.16 -0.16 -0.04 1.46 1.66 2k2qA16 LYS 47 HG3 0.05 0.01 0.01 -0.04 1.46 1.48 2k2qA16 LYS 47 HD2 0.05 0.02 0.08 -0.04 1.69 1.79 2k2qA16 LYS 47 HD3 0.09 -0.12 0.18 -0.04 1.68 1.79 2k2qA16 LYS 47 HE2 0.13 0.28 0.28 -0.04 2.99 3.64 2k2qA16 LYS 47 HE3 0.10 -0.01 0.09 -0.04 2.99 3.13 2k2qA16 ALA 48 H 0.11 0.24 0.17 -0.55 8.40 8.36 2k2qA16 ALA 48 HA 0.09 0.12 0.37 -0.75 4.34 4.17 2k2qA16 ALA 48 HB3 0.05 0.04 0.13 -0.04 1.41 1.59 2k2qA16 MET 49 H 0.24 0.03 -0.35 -0.55 8.47 7.85 2k2qA16 MET 49 HA 0.16 0.13 0.43 -0.75 4.52 4.48 2k2qA16 MET 49 HB2 0.32 0.01 0.10 -0.04 2.15 2.54 2k2qA16 MET 49 HB3 0.67 -0.04 -0.00 -0.04 2.03 2.61 2k2qA16 MET 49 HG2 0.30 0.04 -0.04 -0.04 2.63 2.89 2k2qA16 MET 49 HG3 0.21 0.04 0.09 -0.04 2.56 2.86 2k2qA16 MET 49 HE3 0.10 -0.00 -0.06 -0.04 2.10 2.10 2k2qA16 ALA 50 H 0.24 0.45 -0.28 -0.55 8.40 8.27 2k2qA16 ALA 50 HA 0.13 0.13 0.51 -0.75 4.34 4.35 2k2qA16 ALA 50 HB3 0.16 -0.02 0.02 -0.04 1.41 1.53 2k2qA16 VAL 51 H 0.11 0.27 -0.34 -0.55 8.24 7.73 2k2qA16 VAL 51 HA 0.04 0.05 0.35 -0.75 4.13 3.82 2k2qA16 VAL 51 HB 0.06 0.15 0.19 -0.04 2.12 2.48 2k2qA16 VAL 51 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 2k2qA16 VAL 51 HG23 0.06 -0.02 0.04 -0.04 0.95 0.99 2k2qA16 ALA 52 H 0.06 0.22 -0.15 -0.55 8.40 7.99 2k2qA16 ALA 52 HA 0.06 0.09 0.36 -0.75 4.34 4.10 2k2qA16 ALA 52 HB3 0.03 0.03 0.12 -0.04 1.41 1.56 2k2qA16 ALA 53 H 0.05 0.14 -0.37 -0.55 8.40 7.67 2k2qA16 ALA 53 HA 0.02 0.18 0.38 -0.75 4.34 4.17 2k2qA16 ALA 53 HB3 0.03 0.03 0.00 -0.04 1.41 1.42 2k2qA16 GLN 54 H 0.02 0.55 -0.16 -0.55 8.47 8.33 2k2qA16 GLN 54 HA -0.06 -0.13 0.36 -0.75 4.36 3.78 2k2qA16 GLN 54 HB2 -0.04 0.18 0.17 -0.04 2.15 2.43 2k2qA16 GLN 54 HB3 -0.17 -0.05 0.03 -0.04 2.02 1.78 2k2qA16 GLN 54 HG2 0.02 0.17 0.04 -0.04 2.40 2.59 2k2qA16 GLN 54 HG3 0.03 -0.03 -0.04 -0.04 2.39 2.31 2k2qA16 GLN 54 HE21 0.16 0.06 0.00 -0.04 6.97 7.15 2k2qA16 GLN 54 HE22 0.26 -0.04 0.03 -0.04 7.69 7.91 2k2qA16 VAL 55 H -0.02 0.38 -0.41 -0.55 8.24 7.64 2k2qA16 VAL 55 HA -0.14 0.02 0.46 -0.75 4.13 3.72 2k2qA16 VAL 55 HB 0.06 0.16 0.21 -0.04 2.12 2.51 2k2qA16 VAL 55 HG13 -0.10 -0.01 -0.11 -0.04 0.97 0.71 2k2qA16 VAL 55 HG23 -0.02 -0.05 -0.02 -0.04 0.95 0.82 2k2qA16 HIS 56 H 0.15 0.53 0.09 -0.55 8.41 8.64 2k2qA16 HIS 56 HA -0.02 0.00 0.32 -0.75 4.63 4.18 2k2qA16 HIS 56 HB2 -0.01 0.21 0.19 -0.04 3.26 3.61 2k2qA16 HIS 56 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.17 2k2qA16 HIS 56 HD2 -0.01 0.13 -0.07 -0.04 6.97 6.98 2k2qA16 HIS 56 HE1 0.00 0.05 0.00 -0.04 7.75 7.76 2k2qA16 ARG 57 H 0.05 0.42 -0.28 -0.55 8.46 8.09 2k2qA16 ARG 57 HA 0.03 0.14 0.60 -0.75 4.34 4.36 2k2qA16 ARG 57 HB2 0.03 0.00 -0.01 -0.04 1.90 1.88 2k2qA16 ARG 57 HB3 0.01 -0.09 -0.25 -0.04 1.80 1.43 2k2qA16 ARG 57 HG2 0.01 -0.09 -0.11 -0.04 1.67 1.43 2k2qA16 ARG 57 HG3 0.02 0.00 0.01 -0.04 1.67 1.66 2k2qA16 ARG 57 HD2 0.03 0.02 0.03 -0.04 3.22 3.25 2k2qA16 ARG 57 HD3 0.03 -0.03 -0.10 -0.04 3.22 3.08 2k2qA16 GLU 58 H -0.05 0.25 -0.68 -0.55 8.60 7.57 2k2qA16 GLU 58 HA -0.17 0.05 0.38 -0.75 4.29 3.79 2k2qA16 GLU 58 HB2 0.01 0.04 -0.36 -0.04 2.09 1.74 2k2qA16 GLU 58 HB3 0.07 -0.05 0.26 -0.04 1.99 2.22 2k2qA16 GLU 58 HG2 -0.01 -0.07 0.06 -0.04 2.34 2.28 2k2qA16 GLU 58 HG3 -0.04 0.11 0.02 -0.04 2.34 2.38 2k2qA16 TYR 59 H -0.25 0.56 0.08 -0.55 8.29 8.14 2k2qA16 TYR 59 HA -0.01 -0.15 0.38 -0.75 4.56 4.03 2k2qA16 TYR 59 HB2 -0.01 0.32 0.16 -0.04 3.06 3.50 2k2qA16 TYR 59 HB3 -0.02 -0.11 0.03 -0.04 2.98 2.84 2k2qA16 TYR 59 HD2 -0.01 0.03 -0.10 -0.04 7.15 7.03 2k2qA16 TYR 59 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.76 2k2qA16 GLN 60 H 0.05 0.06 -0.01 -0.55 8.47 8.02 2k2qA16 GLN 60 HA 0.03 0.22 0.37 -0.75 4.36 4.23 2k2qA16 GLN 60 HB2 -0.02 -0.01 -0.27 -0.04 2.15 1.81 2k2qA16 GLN 60 HB3 0.00 0.07 -0.32 -0.04 2.02 1.73 2k2qA16 GLN 60 HG2 0.01 0.04 -0.19 -0.04 2.40 2.23 2k2qA16 GLN 60 HG3 0.01 -0.05 -0.22 -0.04 2.39 2.09 2k2qA16 GLN 60 HE21 0.02 -0.06 -0.10 -0.04 6.97 6.79 2k2qA16 GLN 60 HE22 0.06 0.12 0.00 -0.04 7.69 7.83 2k2qA16 VAL 61 H 0.04 -0.01 -0.26 -0.55 8.24 7.46 2k2qA16 VAL 61 HA -0.02 -0.00 0.30 -0.75 4.13 3.65 2k2qA16 VAL 61 HB -0.01 0.14 0.31 -0.04 2.12 2.53 2k2qA16 VAL 61 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 2k2qA16 VAL 61 HG23 0.01 0.05 -0.24 -0.04 0.95 0.73 2k2qA16 GLU 62 H -0.03 0.54 0.14 -0.55 8.60 8.71 2k2qA16 GLU 62 HA -0.10 0.17 0.87 -0.75 4.29 4.48 2k2qA16 GLU 62 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.14 2k2qA16 GLU 62 HB3 0.00 0.00 -0.01 -0.04 1.99 1.94 2k2qA16 GLU 62 HG2 -0.03 0.00 -0.31 -0.04 2.34 1.96 2k2qA16 GLU 62 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 2k2qA16 LEU 63 H -0.00 0.13 0.18 -0.55 8.37 8.13 2k2qA16 LEU 63 HA 0.04 0.22 0.75 -0.75 4.35 4.60 2k2qA16 LEU 63 HB2 0.00 -0.01 0.15 -0.04 1.64 1.75 2k2qA16 LEU 63 HB3 0.00 0.02 -0.06 -0.04 1.64 1.56 2k2qA16 LEU 63 HG 0.01 -0.06 -0.05 -0.04 1.64 1.49 2k2qA16 LEU 63 HD13 0.00 0.00 -0.00 -0.04 0.93 0.89 2k2qA16 LEU 63 HD23 0.01 0.05 -0.01 -0.04 0.89 0.90 2k2qA16 PRO 64 HA 0.01 0.17 0.39 -0.51 4.44 4.50 2k2qA16 PRO 64 HB2 -0.01 -0.25 -0.04 -0.04 2.28 1.94 2k2qA16 PRO 64 HB3 0.04 0.07 -0.10 -0.04 2.02 1.99 2k2qA16 PRO 64 HG2 -0.03 0.03 -0.28 -0.04 2.03 1.71 2k2qA16 PRO 64 HG3 -0.04 -0.01 -0.69 -0.04 2.03 1.25 2k2qA16 PRO 64 HD2 -0.00 0.14 0.09 -0.04 3.68 3.86 2k2qA16 PRO 64 HD3 0.06 0.32 0.10 -0.04 3.65 4.09 2k2qA16 LEU 65 H 0.00 0.51 -0.08 -0.55 8.37 8.26 2k2qA16 LEU 65 HA -0.01 -0.02 0.27 -0.75 4.35 3.83 2k2qA16 LEU 65 HB2 0.00 0.04 0.09 -0.04 1.64 1.73 2k2qA16 LEU 65 HB3 0.00 0.07 0.15 -0.04 1.64 1.82 2k2qA16 LEU 65 HG -0.01 0.02 -0.17 -0.04 1.64 1.45 2k2qA16 LEU 65 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.86 2k2qA16 LEU 65 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 2k2qA16 LYS 66 H -0.02 0.15 0.22 -0.55 8.42 8.21 2k2qA16 LYS 66 HA -0.04 -0.05 0.28 -0.75 4.32 3.76 2k2qA16 LYS 66 HB2 -0.02 -0.03 -0.02 -0.04 1.87 1.75 2k2qA16 LYS 66 HB3 -0.02 0.15 0.00 -0.04 1.79 1.88 2k2qA16 LYS 66 HG2 -0.04 0.03 -0.01 -0.04 1.46 1.40 2k2qA16 LYS 66 HG3 -0.04 -0.04 -0.03 -0.04 1.46 1.30 2k2qA16 LYS 66 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.57 2k2qA16 LYS 66 HD3 -0.03 0.04 0.00 -0.04 1.68 1.65 2k2qA16 LYS 66 HE2 -0.07 -0.02 -0.04 -0.04 2.99 2.82 2k2qA16 LYS 66 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.86 2k2qA16 VAL 67 H -0.04 -0.04 -0.14 -0.55 8.24 7.47 2k2qA16 VAL 67 HA -0.04 0.14 0.52 -0.75 4.13 3.99 2k2qA16 VAL 67 HB -0.00 0.27 -0.34 -0.04 2.12 2.01 2k2qA16 VAL 67 HG13 -0.01 -0.03 -0.31 -0.04 0.97 0.58 2k2qA16 VAL 67 HG23 -0.01 0.00 0.01 -0.04 0.95 0.91 2k2qA16 LEU 68 H -0.05 0.08 -0.08 -0.55 8.37 7.77 2k2qA16 LEU 68 HA -0.17 0.22 0.87 -0.75 4.35 4.51 2k2qA16 LEU 68 HB2 -0.02 0.03 -0.12 -0.04 1.64 1.48 2k2qA16 LEU 68 HB3 -0.02 0.04 0.17 -0.04 1.64 1.78 2k2qA16 LEU 68 HG -0.22 -0.07 0.06 -0.04 1.64 1.38 2k2qA16 LEU 68 HD13 -0.07 -0.00 0.02 -0.04 0.93 0.83 2k2qA16 LEU 68 HD23 0.12 -0.00 -0.13 -0.04 0.89 0.84 2k2qA16 PHE 69 H -0.01 0.44 0.12 -0.55 8.34 8.33 2k2qA16 PHE 69 HA -0.08 0.04 0.56 -0.75 4.62 4.39 2k2qA16 PHE 69 HB2 -0.42 0.14 0.45 -0.04 3.15 3.28 2k2qA16 PHE 69 HB3 -0.23 0.11 0.35 -0.04 3.06 3.25 2k2qA16 PHE 69 HD2 -0.13 0.14 0.05 -0.04 7.28 7.30 2k2qA16 PHE 69 HE2 0.16 -0.03 -0.02 -0.04 7.38 7.45 2k2qA16 PHE 69 HZ 0.43 -0.06 -0.02 -0.04 7.32 7.62 2k2qA16 ALA 70 H -0.05 0.57 0.10 -0.55 8.40 8.47 2k2qA16 ALA 70 HA -0.02 0.29 0.58 -0.75 4.34 4.43 2k2qA16 ALA 70 HB3 -0.03 -0.01 -0.01 -0.04 1.41 1.32 2k2qA16 GLN 71 H -0.03 0.10 0.14 -0.55 8.47 8.13 2k2qA16 GLN 71 HA -0.03 0.22 0.56 -0.75 4.36 4.36 2k2qA16 GLN 71 HB2 -0.04 0.16 -0.16 -0.04 2.15 2.06 2k2qA16 GLN 71 HB3 -0.05 -0.04 -0.06 -0.04 2.02 1.83 2k2qA16 GLN 71 HG2 -0.04 -0.16 -0.25 -0.04 2.40 1.91 2k2qA16 GLN 71 HG3 -0.04 0.08 0.03 -0.04 2.39 2.41 2k2qA16 GLN 71 HE21 -0.05 -0.06 -0.10 -0.04 6.97 6.72 2k2qA16 GLN 71 HE22 -0.07 0.03 -0.06 -0.04 7.69 7.56 2k2qA16 PRO 72 HA -0.00 0.05 0.44 -0.51 4.44 4.42 2k2qA16 PRO 72 HB2 -0.07 0.05 0.20 -0.04 2.28 2.42 2k2qA16 PRO 72 HB3 -0.05 -0.02 0.07 -0.04 2.02 1.99 2k2qA16 PRO 72 HG2 -0.04 0.05 -0.02 -0.04 2.03 1.98 2k2qA16 PRO 72 HG3 -0.05 0.09 0.03 -0.04 2.03 2.05 2k2qA16 PRO 72 HD2 -0.03 0.15 0.13 -0.04 3.68 3.89 2k2qA16 PRO 72 HD3 -0.03 0.19 0.09 -0.04 3.65 3.86 2k2qA16 THR 73 H -0.04 0.54 -1.01 -0.55 8.28 7.23 2k2qA16 THR 73 HA -0.02 0.02 0.59 -0.75 4.39 4.22 2k2qA16 THR 73 HB -0.04 0.02 0.10 -0.04 4.32 4.36 2k2qA16 THR 73 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17 2k2qA16 ILE 74 H -0.03 0.18 0.06 -0.55 8.25 7.92 2k2qA16 ILE 74 HA -0.12 0.24 0.42 -0.75 4.18 3.96 2k2qA16 ILE 74 HB -0.04 -0.09 0.10 -0.04 1.89 1.82 2k2qA16 ILE 74 HG12 -0.33 0.05 0.02 -0.04 1.49 1.19 2k2qA16 ILE 74 HG13 -0.16 0.11 0.05 -0.04 1.21 1.16 2k2qA16 ILE 74 HG23 -0.15 0.02 -0.03 -0.04 0.93 0.73 2k2qA16 ILE 74 HD13 0.08 -0.01 0.03 -0.04 0.88 0.94 2k2qA16 LYS 75 H -0.01 0.06 -0.18 -0.55 8.42 7.74 2k2qA16 LYS 75 HA 0.01 0.08 0.32 -0.75 4.32 3.98 2k2qA16 LYS 75 HB2 0.03 0.10 0.03 -0.04 1.87 1.98 2k2qA16 LYS 75 HB3 0.01 -0.14 0.05 -0.04 1.79 1.68 2k2qA16 LYS 75 HG2 0.02 -0.05 -0.08 -0.04 1.46 1.30 2k2qA16 LYS 75 HG3 0.01 -0.08 -0.11 -0.04 1.46 1.24 2k2qA16 LYS 75 HD2 0.02 0.07 -0.15 -0.04 1.69 1.59 2k2qA16 LYS 75 HD3 0.05 0.06 -0.41 -0.04 1.68 1.34 2k2qA16 LYS 75 HE2 0.03 -0.07 -0.07 -0.04 2.99 2.83 2k2qA16 LYS 75 HE3 0.02 0.03 -0.12 -0.04 2.99 2.88 2k2qA16 ALA 76 H -0.00 0.23 -0.66 -0.55 8.40 7.42 2k2qA16 ALA 76 HA 0.09 0.14 0.46 -0.75 4.34 4.28 2k2qA16 ALA 76 HB3 -0.07 0.05 0.03 -0.04 1.41 1.38 2k2qA16 LEU 77 H 0.01 0.21 -0.46 -0.55 8.37 7.59 2k2qA16 LEU 77 HA 0.05 0.20 0.88 -0.75 4.35 4.72 2k2qA16 LEU 77 HB2 -0.08 0.00 0.03 -0.04 1.64 1.55 2k2qA16 LEU 77 HB3 -0.06 0.16 -0.04 -0.04 1.64 1.66 2k2qA16 LEU 77 HG -0.06 -0.06 -0.41 -0.04 1.64 1.06 2k2qA16 LEU 77 HD13 -0.08 -0.04 -0.26 -0.04 0.93 0.51 2k2qA16 LEU 77 HD23 -0.07 0.07 -0.16 -0.04 0.89 0.69 2k2qA16 ALA 78 H -0.01 0.61 0.21 -0.55 8.40 8.66 2k2qA16 ALA 78 HA -0.05 0.08 0.33 -0.75 4.34 3.95 2k2qA16 ALA 78 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.35 2k2qA16 GLN 79 H 0.03 0.15 -0.56 -0.55 8.47 7.54 2k2qA16 GLN 79 HA -0.10 0.21 0.85 -0.75 4.36 4.56 2k2qA16 GLN 79 HB2 -0.21 0.03 0.16 -0.04 2.15 2.09 2k2qA16 GLN 79 HB3 -0.08 -0.04 -0.06 -0.04 2.02 1.80 2k2qA16 GLN 79 HG2 0.02 0.09 -0.01 -0.04 2.40 2.46 2k2qA16 GLN 79 HG3 -0.28 0.04 -0.11 -0.04 2.39 2.00 2k2qA16 GLN 79 HE21 -0.17 0.04 -0.00 -0.04 6.97 6.80 2k2qA16 GLN 79 HE22 -0.04 -0.04 -0.01 -0.04 7.69 7.57 2k2qA16 TYR 80 H -0.00 0.35 -0.35 -0.55 8.29 7.74 2k2qA16 TYR 80 HA -0.05 0.20 0.86 -0.75 4.56 4.82 2k2qA16 TYR 80 HB2 -0.07 -0.01 0.01 -0.04 3.06 2.95 2k2qA16 TYR 80 HB3 -0.05 0.04 -0.01 -0.04 2.98 2.92 2k2qA16 TYR 80 HD2 -0.03 -0.09 -0.23 -0.04 7.15 6.76 2k2qA16 TYR 80 HE2 -0.02 -0.05 -0.03 -0.04 6.85 6.72 2k2qA16 VAL 81 H -0.06 0.50 0.21 -0.55 8.24 8.35 2k2qA16 VAL 81 HA -0.71 0.23 0.90 -0.75 4.13 3.79 2k2qA16 VAL 81 HB -0.11 0.00 0.24 -0.04 2.12 2.20 2k2qA16 VAL 81 HG13 0.03 0.02 -0.07 -0.04 0.97 0.92 2k2qA16 VAL 81 HG23 -0.06 0.02 0.07 -0.04 0.95 0.94 2k2qA16 ALA 82 H -0.33 0.05 -0.30 -0.55 8.40 7.27 2k2qA16 ALA 82 HA -0.14 0.22 0.67 -0.75 4.34 4.33 2k2qA16 ALA 82 HB3 -0.07 0.08 0.00 -0.04 1.41 1.38