============================================================================= 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 24 0.840 -7.014 1.757 11.500 -99.200 -91.000 TRP 29 1.040 -11.912 3.670 4.621 -99.200 -91.000 TRP6 29 1.020 -12.075 3.541 6.971 -99.200 -91.000 HIS 30 0.900 -16.275 -0.410 -1.526 -99.200 -91.000 PHE 34 1.000 -6.887 0.584 4.528 -99.200 -91.000 HIS 37 0.900 -5.071 9.487 3.265 -99.200 -91.000 PHE 48 1.000 -2.180 -0.448 6.358 -99.200 -91.000 PHE 56 1.000 0.330 9.135 4.977 -99.200 -91.000 TYR 61 0.840 4.178 6.181 9.921 -99.200 -91.000 HIS 65 0.900 7.858 9.389 13.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4kA18 GLY 1 HA2 -0.00 -0.01 0.15 -0.51 4.01 3.64 1x4kA18 GLY 1 HA3 -0.00 0.00 0.19 -0.51 4.01 3.69 1x4kA18 SER 2 H -0.00 0.14 0.09 -0.55 8.46 8.14 1x4kA18 SER 2 HA -0.01 0.01 0.34 -0.75 4.49 4.09 1x4kA18 SER 2 HB2 -0.00 0.17 -0.10 -0.04 3.95 3.98 1x4kA18 SER 2 HB3 -0.01 0.00 0.19 -0.04 3.93 4.07 1x4kA18 SER 3 H -0.01 0.03 -0.21 -0.55 8.46 7.73 1x4kA18 SER 3 HA -0.00 0.10 0.29 -0.75 4.49 4.12 1x4kA18 SER 3 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.91 1x4kA18 SER 3 HB3 -0.01 -0.08 0.04 -0.04 3.93 3.85 1x4kA18 GLY 4 H -0.01 0.09 0.12 -0.55 8.43 8.08 1x4kA18 GLY 4 HA2 -0.01 0.24 0.58 -0.51 4.01 4.31 1x4kA18 GLY 4 HA3 -0.01 0.02 0.41 -0.51 4.01 3.91 1x4kA18 SER 5 H -0.01 0.19 -0.85 -0.55 8.46 7.23 1x4kA18 SER 5 HA -0.02 -0.03 0.25 -0.75 4.49 3.93 1x4kA18 SER 5 HB2 -0.02 0.06 0.03 -0.04 3.95 3.99 1x4kA18 SER 5 HB3 -0.02 0.03 -0.04 -0.04 3.93 3.86 1x4kA18 SER 6 H -0.05 0.26 0.31 -0.55 8.46 8.45 1x4kA18 SER 6 HA -0.05 0.19 0.74 -0.75 4.49 4.62 1x4kA18 SER 6 HB2 -0.05 0.08 0.00 -0.04 3.95 3.95 1x4kA18 SER 6 HB3 -0.08 -0.16 0.14 -0.04 3.93 3.78 1x4kA18 GLY 7 H -0.10 -0.03 0.12 -0.55 8.43 7.87 1x4kA18 GLY 7 HA2 -0.10 -0.19 0.34 -0.51 4.01 3.56 1x4kA18 GLY 7 HA3 -0.10 0.33 0.71 -0.51 4.01 4.44 1x4kA18 CYS 8 H -0.15 0.58 0.09 -0.55 8.50 8.48 1x4kA18 CYS 8 HA -0.36 0.19 0.54 -0.75 4.58 4.19 1x4kA18 CYS 8 HB2 -0.56 0.01 0.07 -0.04 2.97 2.45 1x4kA18 CYS 8 HB3 -0.05 -0.12 0.13 -0.04 2.97 2.88 1x4kA18 GLN 9 H -0.67 0.14 0.34 -0.55 8.47 7.74 1x4kA18 GLN 9 HA -0.27 0.26 0.90 -0.75 4.36 4.51 1x4kA18 GLN 9 HB2 -1.79 0.13 0.20 -0.04 2.15 0.65 1x4kA18 GLN 9 HB3 -0.36 0.04 0.00 -0.04 2.02 1.66 1x4kA18 GLN 9 HG2 -0.53 0.00 -0.08 -0.04 2.40 1.75 1x4kA18 GLN 9 HG3 -0.61 0.01 0.03 -0.04 2.39 1.79 1x4kA18 GLN 9 HE21 -0.02 0.01 0.02 -0.04 6.97 6.94 1x4kA18 GLN 9 HE22 -0.03 0.00 0.04 -0.04 7.69 7.66 1x4kA18 GLU 10 H -0.25 -0.08 0.21 -0.55 8.60 7.94 1x4kA18 GLU 10 HA 0.17 0.21 0.47 -0.75 4.29 4.38 1x4kA18 GLU 10 HB2 0.42 -0.01 0.20 -0.04 2.09 2.66 1x4kA18 GLU 10 HB3 0.17 -0.20 0.21 -0.04 1.99 2.13 1x4kA18 GLU 10 HG2 0.18 0.13 0.12 -0.04 2.34 2.73 1x4kA18 GLU 10 HG3 0.10 0.01 -0.03 -0.04 2.34 2.39 1x4kA18 CYS 11 H 0.08 -0.05 0.02 -0.55 8.50 8.01 1x4kA18 CYS 11 HA 0.03 0.29 0.66 -0.75 4.58 4.80 1x4kA18 CYS 11 HB2 0.02 0.09 0.09 -0.04 2.97 3.13 1x4kA18 CYS 11 HB3 0.04 0.02 0.04 -0.04 2.97 3.03 1x4kA18 LYS 12 H -0.03 -0.07 -0.91 -0.55 8.42 6.86 1x4kA18 LYS 12 HA -0.07 0.39 0.11 -0.75 4.32 3.99 1x4kA18 LYS 12 HB2 -0.01 0.12 -0.18 -0.04 1.87 1.76 1x4kA18 LYS 12 HB3 -0.03 -0.03 0.14 -0.04 1.79 1.83 1x4kA18 LYS 12 HG2 -0.02 0.11 -0.30 -0.04 1.46 1.22 1x4kA18 LYS 12 HG3 -0.01 -0.03 -0.08 -0.04 1.46 1.30 1x4kA18 LYS 12 HD2 -0.08 0.10 0.10 -0.04 1.69 1.76 1x4kA18 LYS 12 HD3 -0.06 0.12 0.09 -0.04 1.68 1.80 1x4kA18 LYS 12 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.92 1x4kA18 LYS 12 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1x4kA18 LYS 13 H 0.03 -0.13 -0.33 -0.55 8.42 7.44 1x4kA18 LYS 13 HA 0.02 0.27 0.89 -0.75 4.32 4.75 1x4kA18 LYS 13 HB2 0.21 -0.16 -0.07 -0.04 1.87 1.81 1x4kA18 LYS 13 HB3 0.08 0.05 -0.04 -0.04 1.79 1.85 1x4kA18 LYS 13 HG2 0.03 0.37 -0.41 -0.04 1.46 1.40 1x4kA18 LYS 13 HG3 0.02 -0.07 -0.08 -0.04 1.46 1.28 1x4kA18 LYS 13 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 1x4kA18 LYS 13 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1x4kA18 LYS 13 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 1x4kA18 LYS 13 HE3 0.01 0.18 -0.04 -0.04 2.99 3.09 1x4kA18 THR 14 H 0.02 0.22 0.09 -0.55 8.28 8.07 1x4kA18 THR 14 HA -0.03 -0.01 0.37 -0.75 4.39 3.96 1x4kA18 THR 14 HB 0.01 0.00 0.10 -0.04 4.32 4.40 1x4kA18 THR 14 HG23 -0.01 0.00 -0.22 -0.04 1.22 0.96 1x4kA18 ILE 15 H -0.09 -0.03 0.21 -0.55 8.25 7.80 1x4kA18 ILE 15 HA 0.05 0.06 0.52 -0.75 4.18 4.06 1x4kA18 ILE 15 HB -0.14 -0.11 0.16 -0.04 1.89 1.75 1x4kA18 ILE 15 HG12 -1.17 -0.06 -0.11 -0.04 1.49 0.11 1x4kA18 ILE 15 HG13 -0.37 0.01 -0.07 -0.04 1.21 0.73 1x4kA18 ILE 15 HG23 -0.12 0.06 -0.20 -0.04 0.93 0.64 1x4kA18 ILE 15 HD13 -0.28 0.04 -0.43 -0.04 0.88 0.17 1x4kA18 MET 16 H 0.09 0.21 0.14 -0.55 8.47 8.36 1x4kA18 MET 16 HA 0.01 0.05 0.22 -0.75 4.52 4.05 1x4kA18 MET 16 HB2 0.05 -0.00 -0.01 -0.04 2.15 2.14 1x4kA18 MET 16 HB3 0.02 -0.07 0.01 -0.04 2.03 1.96 1x4kA18 MET 16 HG2 0.05 0.07 0.08 -0.04 2.63 2.78 1x4kA18 MET 16 HG3 0.03 0.02 0.02 -0.04 2.56 2.59 1x4kA18 MET 16 HE3 0.01 -0.01 -0.14 -0.04 2.10 1.92 1x4kA18 PRO 17 HA -0.00 0.21 0.51 -0.51 4.44 4.64 1x4kA18 PRO 17 HB2 -0.00 0.11 0.05 -0.04 2.28 2.39 1x4kA18 PRO 17 HB3 -0.00 -0.19 0.21 -0.04 2.02 2.00 1x4kA18 PRO 17 HG2 0.00 0.07 0.05 -0.04 2.03 2.12 1x4kA18 PRO 17 HG3 -0.00 -0.00 0.08 -0.04 2.03 2.06 1x4kA18 PRO 17 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 1x4kA18 PRO 17 HD3 0.00 0.12 0.06 -0.04 3.65 3.79 1x4kA18 GLY 18 H 0.01 0.04 -0.34 -0.55 8.43 7.59 1x4kA18 GLY 18 HA2 0.01 0.17 0.59 -0.51 4.01 4.27 1x4kA18 GLY 18 HA3 0.01 -0.02 0.33 -0.51 4.01 3.82 1x4kA18 THR 19 H 0.01 0.59 -0.36 -0.55 8.28 7.97 1x4kA18 THR 19 HA 0.02 0.03 0.37 -0.75 4.39 4.06 1x4kA18 THR 19 HB 0.04 0.15 -0.28 -0.04 4.32 4.20 1x4kA18 THR 19 HG23 0.06 0.04 -0.35 -0.04 1.22 0.93 1x4kA18 ARG 20 H 0.02 0.12 0.12 -0.55 8.46 8.17 1x4kA18 ARG 20 HA 0.00 0.18 0.85 -0.75 4.34 4.62 1x4kA18 ARG 20 HB2 0.00 0.10 0.03 -0.04 1.90 1.99 1x4kA18 ARG 20 HB3 0.01 0.02 0.06 -0.04 1.80 1.85 1x4kA18 ARG 20 HG2 0.02 -0.05 0.16 -0.04 1.67 1.75 1x4kA18 ARG 20 HG3 0.02 -0.04 0.18 -0.04 1.67 1.79 1x4kA18 ARG 20 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 1x4kA18 ARG 20 HD3 0.01 0.05 -0.00 -0.04 3.22 3.23 1x4kA18 LYS 21 H -0.01 0.22 0.17 -0.55 8.42 8.25 1x4kA18 LYS 21 HA 0.01 0.10 0.81 -0.75 4.32 4.49 1x4kA18 LYS 21 HB2 -0.05 -0.12 -0.09 -0.04 1.87 1.58 1x4kA18 LYS 21 HB3 -0.04 0.04 -0.12 -0.04 1.79 1.63 1x4kA18 LYS 21 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.39 1x4kA18 LYS 21 HG3 -0.02 -0.03 -0.33 -0.04 1.46 1.05 1x4kA18 LYS 21 HD2 -0.06 -0.03 -0.10 -0.04 1.69 1.46 1x4kA18 LYS 21 HD3 -0.05 0.05 -0.05 -0.04 1.68 1.59 1x4kA18 LYS 21 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1x4kA18 LYS 21 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.93 1x4kA18 MET 22 H 0.03 0.40 0.16 -0.55 8.47 8.51 1x4kA18 MET 22 HA -0.12 0.21 0.94 -0.75 4.52 4.79 1x4kA18 MET 22 HB2 -0.34 -0.05 0.16 -0.04 2.15 1.88 1x4kA18 MET 22 HB3 -0.91 0.05 -0.03 -0.04 2.03 1.10 1x4kA18 MET 22 HG2 -0.19 -0.05 -0.23 -0.04 2.63 2.11 1x4kA18 MET 22 HG3 -0.90 0.02 -0.05 -0.04 2.56 1.60 1x4kA18 MET 22 HE3 -0.32 0.00 0.03 -0.04 2.10 1.77 1x4kA18 GLU 23 H 0.01 0.22 0.06 -0.55 8.60 8.33 1x4kA18 GLU 23 HA 0.18 0.30 0.77 -0.75 4.29 4.79 1x4kA18 GLU 23 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 1x4kA18 GLU 23 HB3 0.05 -0.01 -0.08 -0.04 1.99 1.92 1x4kA18 GLU 23 HG2 0.02 0.03 -0.17 -0.04 2.34 2.18 1x4kA18 GLU 23 HG3 0.01 -0.04 -0.09 -0.04 2.34 2.17 1x4kA18 TYR 24 H 0.51 0.81 0.15 -0.55 8.29 9.21 1x4kA18 TYR 24 HA 0.11 0.09 0.87 -0.75 4.56 4.88 1x4kA18 TYR 24 HB2 0.12 -0.00 -0.27 -0.04 3.06 2.87 1x4kA18 TYR 24 HB3 0.14 0.00 0.00 -0.04 2.98 3.09 1x4kA18 TYR 24 HD2 0.14 -0.01 -0.31 -0.04 7.15 6.94 1x4kA18 TYR 24 HE2 0.00 0.00 -0.03 -0.04 6.85 6.79 1x4kA18 LYS 25 H -0.08 0.18 0.09 -0.55 8.42 8.05 1x4kA18 LYS 25 HA 0.06 0.03 0.33 -0.75 4.32 3.99 1x4kA18 LYS 25 HB2 0.46 0.24 -0.15 -0.04 1.87 2.38 1x4kA18 LYS 25 HB3 0.21 -0.01 0.28 -0.04 1.79 2.23 1x4kA18 LYS 25 HG2 0.09 -0.05 -0.02 -0.04 1.46 1.43 1x4kA18 LYS 25 HG3 0.39 0.09 -0.03 -0.04 1.46 1.87 1x4kA18 LYS 25 HD2 0.07 -0.02 0.06 -0.04 1.69 1.77 1x4kA18 LYS 25 HD3 0.07 -0.00 0.03 -0.04 1.68 1.73 1x4kA18 LYS 25 HE2 0.08 -0.02 0.02 -0.04 2.99 3.03 1x4kA18 LYS 25 HE3 0.14 0.05 0.02 -0.04 2.99 3.17 1x4kA18 GLY 26 H 0.08 0.06 -0.24 -0.55 8.43 7.79 1x4kA18 GLY 26 HA2 0.04 -0.01 0.29 -0.51 4.01 3.82 1x4kA18 GLY 26 HA3 0.06 0.14 0.54 -0.51 4.01 4.24 1x4kA18 SER 27 H 0.21 0.35 -0.89 -0.55 8.46 7.58 1x4kA18 SER 27 HA -0.11 0.11 0.47 -0.75 4.49 4.20 1x4kA18 SER 27 HB2 0.44 0.15 0.04 -0.04 3.95 4.53 1x4kA18 SER 27 HB3 -0.74 -0.06 0.08 -0.04 3.93 3.17 1x4kA18 SER 28 H -0.50 0.20 0.17 -0.55 8.46 7.79 1x4kA18 SER 28 HA 0.18 0.37 0.91 -0.75 4.49 5.20 1x4kA18 SER 28 HB2 -0.20 0.23 -0.05 -0.04 3.95 3.90 1x4kA18 SER 28 HB3 -0.07 -0.16 -0.12 -0.04 3.93 3.54 1x4kA18 TRP 29 H 0.23 0.27 0.15 -0.55 7.97 8.07 1x4kA18 TRP 29 HA 0.02 -0.14 0.87 -0.75 4.62 4.62 1x4kA18 TRP 29 HB2 0.25 0.14 0.02 -0.04 3.23 3.60 1x4kA18 TRP 29 HB3 0.26 0.01 -0.16 -0.04 3.23 3.30 1x4kA18 TRP 29 HD1 0.09 -0.04 -0.05 -0.04 7.22 7.18 1x4kA18 TRP 29 HE1 0.05 0.06 -0.07 -0.04 10.20 10.19 1x4kA18 TRP 29 HE3 0.13 0.19 -0.31 -0.04 7.59 7.56 1x4kA18 TRP 29 HZ2 0.04 0.03 -0.06 -0.04 7.44 7.41 1x4kA18 TRP 29 HZ3 0.17 0.22 -0.17 -0.04 7.13 7.31 1x4kA18 TRP 29 HH2 0.08 0.07 -0.03 -0.04 7.19 7.27 1x4kA18 HIS 30 H 0.14 0.02 0.15 -0.55 8.41 8.17 1x4kA18 HIS 30 HA 0.06 0.13 0.38 -0.75 4.63 4.44 1x4kA18 HIS 30 HB2 0.09 -0.06 0.22 -0.04 3.26 3.46 1x4kA18 HIS 30 HB3 0.06 -0.06 0.07 -0.04 3.20 3.23 1x4kA18 HIS 30 HD2 0.02 0.05 -0.00 -0.04 6.97 6.99 1x4kA18 HIS 30 HE1 -0.02 0.04 -0.20 -0.04 7.75 7.53 1x4kA18 GLU 31 H 0.16 0.21 0.20 -0.55 8.60 8.62 1x4kA18 GLU 31 HA 0.07 0.13 0.35 -0.75 4.29 4.09 1x4kA18 GLU 31 HB2 0.05 0.01 0.11 -0.04 2.09 2.22 1x4kA18 GLU 31 HB3 0.06 0.34 0.27 -0.04 1.99 2.63 1x4kA18 GLU 31 HG2 0.09 -0.07 0.06 -0.04 2.34 2.37 1x4kA18 GLU 31 HG3 0.07 -0.01 -0.21 -0.04 2.34 2.15 1x4kA18 THR 32 H 0.15 -0.19 -0.88 -0.55 8.28 6.82 1x4kA18 THR 32 HA 0.06 0.23 0.75 -0.75 4.39 4.68 1x4kA18 THR 32 HB 0.03 0.07 -0.06 -0.04 4.32 4.31 1x4kA18 THR 32 HG23 0.02 0.03 -0.08 -0.04 1.22 1.14 1x4kA18 CYS 33 H 0.17 -0.05 0.02 -0.55 8.50 8.09 1x4kA18 CYS 33 HA 0.11 0.09 0.32 -0.75 4.58 4.35 1x4kA18 CYS 33 HB2 0.34 -0.13 0.17 -0.04 2.97 3.30 1x4kA18 CYS 33 HB3 0.33 0.02 0.13 -0.04 2.97 3.41 1x4kA18 PHE 34 H 0.28 0.31 -1.18 -0.55 8.34 7.20 1x4kA18 PHE 34 HA -0.11 0.08 0.45 -0.75 4.62 4.28 1x4kA18 PHE 34 HB2 0.11 -0.04 -0.16 -0.04 3.15 3.03 1x4kA18 PHE 34 HB3 -0.05 0.04 -0.09 -0.04 3.06 2.93 1x4kA18 PHE 34 HD2 -0.31 -0.09 -0.00 -0.04 7.28 6.84 1x4kA18 PHE 34 HE2 -0.89 -0.00 -0.07 -0.04 7.38 6.37 1x4kA18 PHE 34 HZ 0.19 0.01 -0.08 -0.04 7.32 7.41 1x4kA18 ILE 35 H -0.04 0.17 -0.96 -0.55 8.25 6.87 1x4kA18 ILE 35 HA -0.11 -0.07 0.22 -0.75 4.18 3.47 1x4kA18 ILE 35 HB -0.09 -0.21 -0.38 -0.04 1.89 1.16 1x4kA18 ILE 35 HG12 -0.07 -0.04 -0.13 -0.04 1.49 1.20 1x4kA18 ILE 35 HG13 -0.09 0.12 -0.10 -0.04 1.21 1.10 1x4kA18 ILE 35 HG23 -0.02 -0.00 -0.22 -0.04 0.93 0.64 1x4kA18 ILE 35 HD13 -0.20 -0.06 -0.32 -0.04 0.88 0.26 1x4kA18 CYS 36 H -0.13 0.21 0.15 -0.55 8.50 8.18 1x4kA18 CYS 36 HA -0.25 0.18 0.51 -0.75 4.58 4.26 1x4kA18 CYS 36 HB2 -0.09 0.21 0.20 -0.04 2.97 3.25 1x4kA18 CYS 36 HB3 -0.06 -0.30 0.16 -0.04 2.97 2.72 1x4kA18 HIS 37 H -0.33 0.30 0.25 -0.55 8.41 8.08 1x4kA18 HIS 37 HA -0.21 0.25 0.76 -0.75 4.63 4.67 1x4kA18 HIS 37 HB2 -1.32 0.28 0.29 -0.04 3.26 2.47 1x4kA18 HIS 37 HB3 -0.30 0.03 0.15 -0.04 3.20 3.04 1x4kA18 HIS 37 HD2 -0.48 0.08 -0.07 -0.04 6.97 6.45 1x4kA18 HIS 37 HE1 -0.11 0.09 0.08 -0.04 7.75 7.76 1x4kA18 ARG 38 H -0.00 -0.19 0.02 -0.55 8.46 7.73 1x4kA18 ARG 38 HA 0.14 0.34 0.93 -0.75 4.34 5.00 1x4kA18 ARG 38 HB2 0.47 0.04 0.05 -0.04 1.90 2.42 1x4kA18 ARG 38 HB3 0.19 -0.22 0.18 -0.04 1.80 1.90 1x4kA18 ARG 38 HG2 0.09 0.01 -0.13 -0.04 1.67 1.60 1x4kA18 ARG 38 HG3 0.12 0.10 0.04 -0.04 1.67 1.89 1x4kA18 ARG 38 HD2 0.11 0.02 -0.01 -0.04 3.22 3.31 1x4kA18 ARG 38 HD3 0.10 -0.09 0.02 -0.04 3.22 3.21 1x4kA18 CYS 39 H 0.05 -0.06 0.12 -0.55 8.50 8.06 1x4kA18 CYS 39 HA 0.02 0.25 0.55 -0.75 4.58 4.64 1x4kA18 CYS 39 HB2 0.01 0.10 0.05 -0.04 2.97 3.10 1x4kA18 CYS 39 HB3 0.03 0.02 0.06 -0.04 2.97 3.05 1x4kA18 GLN 40 H -0.04 -0.17 -0.48 -0.55 8.47 7.23 1x4kA18 GLN 40 HA -0.10 0.38 0.21 -0.75 4.36 4.11 1x4kA18 GLN 40 HB2 -0.03 0.20 -0.19 -0.04 2.15 2.09 1x4kA18 GLN 40 HB3 -0.05 -0.03 0.15 -0.04 2.02 2.05 1x4kA18 GLN 40 HG2 -0.06 -0.02 -0.09 -0.04 2.40 2.19 1x4kA18 GLN 40 HG3 -0.10 0.09 -0.15 -0.04 2.39 2.20 1x4kA18 GLN 40 HE21 -0.04 0.03 -0.28 -0.04 6.97 6.64 1x4kA18 GLN 40 HE22 0.01 0.14 -0.06 -0.04 7.69 7.73 1x4kA18 GLN 41 H -0.05 -0.13 -0.07 -0.55 8.47 7.67 1x4kA18 GLN 41 HA -0.03 0.35 0.91 -0.75 4.36 4.83 1x4kA18 GLN 41 HB2 -0.02 -0.18 -0.07 -0.04 2.15 1.84 1x4kA18 GLN 41 HB3 -0.01 0.10 -0.10 -0.04 2.02 1.96 1x4kA18 GLN 41 HG2 -0.01 0.22 -0.41 -0.04 2.40 2.16 1x4kA18 GLN 41 HG3 -0.00 -0.06 -0.10 -0.04 2.39 2.20 1x4kA18 GLN 41 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.86 1x4kA18 GLN 41 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 1x4kA18 PRO 42 HA -0.02 0.14 0.34 -0.51 4.44 4.39 1x4kA18 PRO 42 HB2 0.01 0.07 0.10 -0.04 2.28 2.42 1x4kA18 PRO 42 HB3 0.01 0.03 0.13 -0.04 2.02 2.15 1x4kA18 PRO 42 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 1x4kA18 PRO 42 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1x4kA18 PRO 42 HD2 -0.01 0.09 0.16 -0.04 3.68 3.88 1x4kA18 PRO 42 HD3 -0.01 0.19 0.17 -0.04 3.65 3.95 1x4kA18 ILE 43 H -0.10 0.32 0.26 -0.55 8.25 8.18 1x4kA18 ILE 43 HA -0.04 -0.05 0.27 -0.75 4.18 3.60 1x4kA18 ILE 43 HB -0.29 0.09 0.11 -0.04 1.89 1.77 1x4kA18 ILE 43 HG12 -0.09 -0.17 -0.02 -0.04 1.49 1.18 1x4kA18 ILE 43 HG13 -0.19 0.14 0.08 -0.04 1.21 1.20 1x4kA18 ILE 43 HG23 -0.14 -0.03 -0.21 -0.04 0.93 0.50 1x4kA18 ILE 43 HD13 -0.48 0.01 -0.19 -0.04 0.88 0.18 1x4kA18 GLY 44 H -0.01 0.20 -0.08 -0.55 8.43 7.99 1x4kA18 GLY 44 HA2 0.01 0.09 0.26 -0.51 4.01 3.86 1x4kA18 GLY 44 HA3 0.02 0.15 0.91 -0.51 4.01 4.58 1x4kA18 THR 45 H 0.04 0.20 0.08 -0.55 8.28 8.05 1x4kA18 THR 45 HA 0.12 0.26 0.88 -0.75 4.39 4.89 1x4kA18 THR 45 HB 0.05 0.02 0.21 -0.04 4.32 4.56 1x4kA18 THR 45 HG23 0.02 0.04 -0.14 -0.04 1.22 1.10 1x4kA18 LYS 46 H 0.14 0.07 -0.28 -0.55 8.42 7.79 1x4kA18 LYS 46 HA 0.09 0.21 0.69 -0.75 4.32 4.56 1x4kA18 LYS 46 HB2 0.12 -0.01 -0.04 -0.04 1.87 1.90 1x4kA18 LYS 46 HB3 0.11 -0.09 0.05 -0.04 1.79 1.82 1x4kA18 LYS 46 HG2 0.06 -0.01 -0.06 -0.04 1.46 1.40 1x4kA18 LYS 46 HG3 0.05 0.03 0.01 -0.04 1.46 1.52 1x4kA18 LYS 46 HD2 0.06 0.04 0.07 -0.04 1.69 1.82 1x4kA18 LYS 46 HD3 0.04 0.04 0.00 -0.04 1.68 1.72 1x4kA18 LYS 46 HE2 0.04 0.02 0.02 -0.04 2.99 3.04 1x4kA18 LYS 46 HE3 0.06 -0.08 0.04 -0.04 2.99 2.97 1x4kA18 SER 47 H 0.09 0.12 0.08 -0.55 8.46 8.20 1x4kA18 SER 47 HA 0.02 0.22 0.50 -0.75 4.49 4.47 1x4kA18 SER 47 HB2 0.03 -0.00 0.15 -0.04 3.95 4.09 1x4kA18 SER 47 HB3 0.03 -0.05 0.24 -0.04 3.93 4.10 1x4kA18 PHE 48 H 0.31 0.63 -0.24 -0.55 8.34 8.49 1x4kA18 PHE 48 HA 0.01 -0.07 0.59 -0.75 4.62 4.40 1x4kA18 PHE 48 HB2 0.01 -0.01 -0.15 -0.04 3.15 2.97 1x4kA18 PHE 48 HB3 0.04 -0.11 -0.11 -0.04 3.06 2.84 1x4kA18 PHE 48 HD2 0.01 0.07 -0.21 -0.04 7.28 7.11 1x4kA18 PHE 48 HE2 0.08 0.02 -0.05 -0.04 7.38 7.39 1x4kA18 PHE 48 HZ 0.43 0.02 -0.05 -0.04 7.32 7.68 1x4kA18 ILE 49 H 0.02 0.26 0.15 -0.55 8.25 8.12 1x4kA18 ILE 49 HA -0.40 0.21 0.76 -0.75 4.18 3.99 1x4kA18 ILE 49 HB -0.75 -0.05 0.16 -0.04 1.89 1.21 1x4kA18 ILE 49 HG12 -0.37 -0.01 -0.03 -0.04 1.49 1.05 1x4kA18 ILE 49 HG13 -0.30 0.07 -0.11 -0.04 1.21 0.83 1x4kA18 ILE 49 HG23 -1.41 0.01 -0.16 -0.04 0.93 -0.67 1x4kA18 ILE 49 HD13 -0.02 0.02 -0.07 -0.04 0.88 0.77 1x4kA18 PRO 50 HA 0.00 -0.10 0.55 -0.51 4.44 4.38 1x4kA18 PRO 50 HB2 -0.05 0.12 -0.00 -0.04 2.28 2.30 1x4kA18 PRO 50 HB3 0.16 -0.01 0.07 -0.04 2.02 2.19 1x4kA18 PRO 50 HG2 0.00 0.00 0.13 -0.04 2.03 2.13 1x4kA18 PRO 50 HG3 0.02 0.03 0.08 -0.04 2.03 2.13 1x4kA18 PRO 50 HD2 -0.33 0.04 0.27 -0.04 3.68 3.62 1x4kA18 PRO 50 HD3 -0.83 0.38 0.19 -0.04 3.65 3.34 1x4kA18 LYS 51 H -0.06 0.11 0.28 -0.55 8.42 8.20 1x4kA18 LYS 51 HA 0.06 0.08 0.48 -0.75 4.32 4.18 1x4kA18 LYS 51 HB2 0.43 0.03 -0.10 -0.04 1.87 2.18 1x4kA18 LYS 51 HB3 0.04 -0.14 -0.26 -0.04 1.79 1.38 1x4kA18 LYS 51 HG2 0.21 0.03 -0.10 -0.04 1.46 1.56 1x4kA18 LYS 51 HG3 0.06 -0.14 -0.08 -0.04 1.46 1.27 1x4kA18 LYS 51 HD2 0.09 0.01 0.02 -0.04 1.69 1.76 1x4kA18 LYS 51 HD3 0.18 0.06 0.05 -0.04 1.68 1.92 1x4kA18 LYS 51 HE2 0.11 0.05 -0.05 -0.04 2.99 3.05 1x4kA18 LYS 51 HE3 0.12 -0.02 -0.08 -0.04 2.99 2.97 1x4kA18 ASP 52 H 0.04 0.11 0.12 -0.55 8.40 8.13 1x4kA18 ASP 52 HA 0.02 0.09 0.35 -0.75 4.63 4.33 1x4kA18 ASP 52 HB2 0.03 -0.09 0.15 -0.04 2.71 2.75 1x4kA18 ASP 52 HB3 0.02 0.06 0.01 -0.04 2.70 2.75 1x4kA18 ASN 53 H -0.02 0.03 -0.16 -0.55 8.53 7.83 1x4kA18 ASN 53 HA -0.07 0.27 0.88 -0.75 4.76 5.09 1x4kA18 ASN 53 HB2 0.00 0.01 0.19 -0.04 2.88 3.04 1x4kA18 ASN 53 HB3 0.01 0.02 -0.01 -0.04 2.79 2.77 1x4kA18 ASN 53 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 1x4kA18 ASN 53 HD22 0.03 -0.01 -0.06 -0.04 7.74 7.66 1x4kA18 GLN 54 H -0.19 0.42 -0.47 -0.55 8.47 7.68 1x4kA18 GLN 54 HA -0.76 0.18 0.55 -0.75 4.36 3.57 1x4kA18 GLN 54 HB2 -0.06 -0.08 -0.11 -0.04 2.15 1.87 1x4kA18 GLN 54 HB3 -1.13 -0.04 0.15 -0.04 2.02 0.96 1x4kA18 GLN 54 HG2 -0.23 0.23 -0.01 -0.04 2.40 2.35 1x4kA18 GLN 54 HG3 -0.08 -0.19 -0.66 -0.04 2.39 1.42 1x4kA18 GLN 54 HE21 0.24 0.01 0.00 -0.04 6.97 7.18 1x4kA18 GLN 54 HE22 0.33 0.02 0.04 -0.04 7.69 8.04 1x4kA18 ASN 55 H -1.35 0.21 0.19 -0.55 8.53 7.04 1x4kA18 ASN 55 HA -0.25 0.06 1.00 -0.75 4.76 4.82 1x4kA18 ASN 55 HB2 -0.51 0.01 -0.00 -0.04 2.88 2.34 1x4kA18 ASN 55 HB3 -0.46 0.01 0.00 -0.04 2.79 2.31 1x4kA18 ASN 55 HD21 -0.71 0.28 -0.09 -0.04 7.03 6.46 1x4kA18 ASN 55 HD22 -0.85 -0.01 -0.13 -0.04 7.74 6.71 1x4kA18 PHE 56 H 0.11 0.42 0.11 -0.55 8.34 8.42 1x4kA18 PHE 56 HA 0.04 -0.15 0.72 -0.75 4.62 4.48 1x4kA18 PHE 56 HB2 0.21 0.18 0.05 -0.04 3.15 3.55 1x4kA18 PHE 56 HB3 0.15 -0.11 -0.01 -0.04 3.06 3.05 1x4kA18 PHE 56 HD2 0.05 -0.09 -0.14 -0.04 7.28 7.07 1x4kA18 PHE 56 HE2 -0.01 0.01 -0.15 -0.04 7.38 7.18 1x4kA18 PHE 56 HZ 0.01 0.06 -0.05 -0.04 7.32 7.30 1x4kA18 CYS 57 H 0.18 0.02 0.18 -0.55 8.50 8.33 1x4kA18 CYS 57 HA 0.20 0.16 0.47 -0.75 4.58 4.66 1x4kA18 CYS 57 HB2 0.11 -0.09 0.09 -0.04 2.97 3.04 1x4kA18 CYS 57 HB3 0.10 0.06 0.18 -0.04 2.97 3.27 1x4kA18 VAL 58 H 0.12 0.16 0.15 -0.55 8.24 8.12 1x4kA18 VAL 58 HA 0.12 0.16 0.53 -0.75 4.13 4.19 1x4kA18 VAL 58 HB 0.07 -0.04 0.17 -0.04 2.12 2.28 1x4kA18 VAL 58 HG13 0.06 0.01 -0.10 -0.04 0.97 0.90 1x4kA18 VAL 58 HG23 0.06 -0.02 0.08 -0.04 0.95 1.03 1x4kA18 PRO 59 HA 0.05 0.17 0.38 -0.51 4.44 4.53 1x4kA18 PRO 59 HB2 0.05 0.08 -0.05 -0.04 2.28 2.32 1x4kA18 PRO 59 HB3 0.04 0.09 0.07 -0.04 2.02 2.18 1x4kA18 PRO 59 HG2 0.07 -0.03 -0.01 -0.04 2.03 2.02 1x4kA18 PRO 59 HG3 0.05 0.12 0.04 -0.04 2.03 2.20 1x4kA18 PRO 59 HD2 0.09 -0.18 0.14 -0.04 3.68 3.69 1x4kA18 PRO 59 HD3 0.07 0.21 0.16 -0.04 3.65 4.05 1x4kA18 CYS 60 H 0.12 -0.03 -0.62 -0.55 8.50 7.43 1x4kA18 CYS 60 HA 0.08 0.21 0.59 -0.75 4.58 4.71 1x4kA18 CYS 60 HB2 0.24 -0.14 0.12 -0.04 2.97 3.16 1x4kA18 CYS 60 HB3 0.28 0.08 0.04 -0.04 2.97 3.32 1x4kA18 TYR 61 H 0.25 0.57 -0.10 -0.55 8.29 8.46 1x4kA18 TYR 61 HA -0.13 0.02 0.35 -0.75 4.56 4.04 1x4kA18 TYR 61 HB2 0.11 0.09 0.09 -0.04 3.06 3.31 1x4kA18 TYR 61 HB3 0.03 0.01 0.15 -0.04 2.98 3.13 1x4kA18 TYR 61 HD2 -0.03 -0.03 -0.07 -0.04 7.15 6.98 1x4kA18 TYR 61 HE2 -0.13 -0.02 -0.08 -0.04 6.85 6.58 1x4kA18 GLU 62 H 0.14 0.41 -0.16 -0.55 8.60 8.45 1x4kA18 GLU 62 HA -0.01 0.07 0.25 -0.75 4.29 3.84 1x4kA18 GLU 62 HB2 0.05 0.02 0.03 -0.04 2.09 2.14 1x4kA18 GLU 62 HB3 0.02 0.00 -0.11 -0.04 1.99 1.87 1x4kA18 GLU 62 HG2 0.11 0.12 0.10 -0.04 2.34 2.64 1x4kA18 GLU 62 HG3 0.06 -0.05 -0.01 -0.04 2.34 2.29 1x4kA18 LYS 63 H -0.01 0.11 -0.68 -0.55 8.42 7.29 1x4kA18 LYS 63 HA -0.04 -0.00 0.26 -0.75 4.32 3.79 1x4kA18 LYS 63 HB2 -0.03 0.19 0.16 -0.04 1.87 2.16 1x4kA18 LYS 63 HB3 -0.04 -0.04 -0.06 -0.04 1.79 1.61 1x4kA18 LYS 63 HG2 -0.01 -0.07 0.00 -0.04 1.46 1.34 1x4kA18 LYS 63 HG3 0.01 0.19 0.10 -0.04 1.46 1.72 1x4kA18 LYS 63 HD2 0.02 -0.04 0.06 -0.04 1.69 1.69 1x4kA18 LYS 63 HD3 0.00 -0.04 0.01 -0.04 1.68 1.60 1x4kA18 LYS 63 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1x4kA18 LYS 63 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1x4kA18 GLN 64 H -0.17 0.35 -0.12 -0.55 8.47 7.98 1x4kA18 GLN 64 HA -0.16 0.09 0.46 -0.75 4.36 3.99 1x4kA18 GLN 64 HB2 -0.43 0.07 0.14 -0.04 2.15 1.88 1x4kA18 GLN 64 HB3 -0.30 -0.04 0.04 -0.04 2.02 1.67 1x4kA18 GLN 64 HG2 -0.29 0.09 0.05 -0.04 2.40 2.22 1x4kA18 GLN 64 HG3 -0.68 -0.09 -0.01 -0.04 2.39 1.57 1x4kA18 GLN 64 HE21 -0.25 -0.05 -0.00 -0.04 6.97 6.62 1x4kA18 GLN 64 HE22 -0.08 0.02 0.01 -0.04 7.69 7.59 1x4kA18 HIS 65 H -0.24 0.54 -0.25 -0.55 8.41 7.92 1x4kA18 HIS 65 HA -0.21 0.09 0.63 -0.75 4.63 4.40 1x4kA18 HIS 65 HB2 -0.68 -0.05 0.01 -0.04 3.26 2.51 1x4kA18 HIS 65 HB3 -0.28 -0.02 0.11 -0.04 3.20 2.96 1x4kA18 HIS 65 HD2 -0.06 -0.02 0.07 -0.04 6.97 6.91 1x4kA18 HIS 65 HE1 -0.04 -0.03 -0.02 -0.04 7.75 7.62 1x4kA18 ALA 66 H -0.14 0.42 -0.73 -0.55 8.40 7.41 1x4kA18 ALA 66 HA -0.08 0.04 0.93 -0.75 4.34 4.48 1x4kA18 ALA 66 HB3 -0.05 0.07 -0.03 -0.04 1.41 1.36 1x4kA18 SER 67 H -0.08 0.12 0.10 -0.55 8.46 8.06 1x4kA18 SER 67 HA -0.09 0.15 0.73 -0.75 4.49 4.53 1x4kA18 SER 67 HB2 -0.09 0.02 0.05 -0.04 3.95 3.89 1x4kA18 SER 67 HB3 -0.06 -0.03 0.20 -0.04 3.93 4.00 1x4kA18 GLY 68 H -0.06 0.38 0.24 -0.55 8.43 8.45 1x4kA18 GLY 68 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 1x4kA18 GLY 68 HA3 -0.03 0.10 0.60 -0.51 4.01 4.17 1x4kA18 PRO 69 HA -0.02 0.09 0.37 -0.51 4.44 4.37 1x4kA18 PRO 69 HB2 -0.02 0.01 0.07 -0.04 2.28 2.30 1x4kA18 PRO 69 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 1x4kA18 PRO 69 HG2 -0.02 0.03 -0.02 -0.04 2.03 1.99 1x4kA18 PRO 69 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1x4kA18 PRO 69 HD2 -0.02 0.14 0.20 -0.04 3.68 3.95 1x4kA18 PRO 69 HD3 -0.02 0.12 0.17 -0.04 3.65 3.87 1x4kA18 SER 70 H -0.03 0.00 -0.87 -0.55 8.46 7.02 1x4kA18 SER 70 HA -0.02 -0.00 0.53 -0.75 4.49 4.24 1x4kA18 SER 70 HB2 -0.02 -0.06 -0.05 -0.04 3.95 3.78 1x4kA18 SER 70 HB3 -0.03 0.13 -0.09 -0.04 3.93 3.90 1x4kA18 SER 71 H -0.02 0.07 0.15 -0.55 8.46 8.11 1x4kA18 SER 71 HA -0.02 -0.03 0.31 -0.75 4.49 3.98 1x4kA18 SER 71 HB2 -0.05 0.30 -0.39 -0.04 3.95 3.76 1x4kA18 SER 71 HB3 -0.06 -0.02 0.20 -0.04 3.93 4.01 1x4kA18 GLY 72 H -0.02 0.10 -0.21 -0.55 8.43 7.75 1x4kA18 GLY 72 HA2 -0.03 0.28 0.71 -0.51 4.01 4.47 1x4kA18 GLY 72 HA3 -0.03 0.07 0.04 -0.51 4.01 3.58