============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 5 0.900 108.616 3.452 -13.638 -99.200 -91.000 HIS 6 0.900 105.905 7.404 -8.300 -99.200 -91.000 HIS 7 0.900 103.030 5.629 -15.943 -99.200 -91.000 HIS 8 0.900 99.037 9.583 -10.884 -99.200 -91.000 HIS 9 0.900 101.385 14.282 -17.244 -99.200 -91.000 HIS 10 0.900 100.886 18.982 -8.603 -99.200 -91.000 HIS 20 0.900 99.355 13.065 -4.275 -99.200 -91.000 PHE 23 1.000 93.355 1.806 -0.009 -99.200 -91.000 TYR 61 0.840 98.244 -4.629 2.390 -99.200 -91.000 PHE 65 1.000 85.287 0.831 10.774 -99.200 -91.000 TYR 88 0.840 100.344 3.004 9.987 -99.200 -91.000 TYR 99 0.840 83.031 -7.345 0.009 -99.200 -91.000 PHE 107 1.000 80.240 -11.614 -1.780 -99.200 -91.000 HIS 108 0.900 89.964 -12.105 2.097 -99.200 -91.000 PHE 109 1.000 87.430 -5.531 2.739 -99.200 -91.000 PHE 111 1.000 94.352 -5.975 1.379 -99.200 -91.000 TYR 119 0.840 94.831 -12.696 -7.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4zA2 MET -20 HA 0.02 -0.03 0.15 -0.75 4.52 3.90 2k4zA2 MET -20 HB2 0.01 -0.00 -0.03 -0.04 2.15 2.09 2k4zA2 MET -20 HB3 0.01 -0.12 0.06 -0.04 2.03 1.93 2k4zA2 MET -20 HG2 0.01 -0.00 0.04 -0.04 2.63 2.64 2k4zA2 MET -20 HG3 0.01 0.02 0.03 -0.04 2.56 2.57 2k4zA2 MET -20 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2k4zA2 GLY -19 H 0.01 0.02 0.01 -0.55 8.43 7.93 2k4zA2 GLY -19 HA2 0.01 -0.05 0.33 -0.51 4.01 3.79 2k4zA2 GLY -19 HA3 0.01 0.24 0.72 -0.51 4.01 4.47 2k4zA2 SER -18 H 0.00 0.12 0.06 -0.55 8.46 8.10 2k4zA2 SER -18 HA -0.00 0.06 0.41 -0.75 4.49 4.21 2k4zA2 SER -18 HB2 -0.00 -0.00 0.15 -0.04 3.95 4.06 2k4zA2 SER -18 HB3 -0.01 0.06 -0.01 -0.04 3.93 3.93 2k4zA2 SER -17 H -0.00 0.24 0.19 -0.55 8.46 8.33 2k4zA2 SER -17 HA 0.05 0.08 0.45 -0.75 4.49 4.31 2k4zA2 SER -17 HB2 -0.02 0.01 0.12 -0.04 3.95 4.01 2k4zA2 SER -17 HB3 0.05 0.01 0.10 -0.04 3.93 4.04 2k4zA2 HIS -16 H 0.10 0.30 0.20 -0.55 8.41 8.47 2k4zA2 HIS -16 HA -0.23 0.04 0.20 -0.75 4.63 3.88 2k4zA2 HIS -16 HB2 -0.06 0.04 0.13 -0.04 3.26 3.33 2k4zA2 HIS -16 HB3 -0.09 0.06 0.10 -0.04 3.20 3.23 2k4zA2 HIS -16 HD2 -0.09 -0.03 0.01 -0.04 6.97 6.82 2k4zA2 HIS -16 HE1 -0.02 0.01 0.02 -0.04 7.75 7.72 2k4zA2 HIS -15 H 0.11 0.18 -0.45 -0.55 8.41 7.71 2k4zA2 HIS -15 HA 0.07 0.16 0.74 -0.75 4.63 4.85 2k4zA2 HIS -15 HB2 0.08 0.19 0.05 -0.04 3.26 3.54 2k4zA2 HIS -15 HB3 0.16 -0.13 0.07 -0.04 3.20 3.26 2k4zA2 HIS -15 HD2 0.12 -0.07 0.05 -0.04 6.97 7.03 2k4zA2 HIS -15 HE1 0.07 0.04 0.12 -0.04 7.75 7.94 2k4zA2 HIS -14 H -0.14 0.47 -0.34 -0.55 8.41 7.85 2k4zA2 HIS -14 HA -0.15 0.06 0.30 -0.75 4.63 4.09 2k4zA2 HIS -14 HB2 -0.26 0.19 0.02 -0.04 3.26 3.17 2k4zA2 HIS -14 HB3 -0.25 -0.08 -0.03 -0.04 3.20 2.81 2k4zA2 HIS -14 HD2 -0.21 0.10 -0.26 -0.04 6.97 6.56 2k4zA2 HIS -14 HE1 -0.08 -0.04 -0.03 -0.04 7.75 7.55 2k4zA2 HIS -13 H 0.07 0.76 -0.27 -0.55 8.41 8.42 2k4zA2 HIS -13 HA -0.07 -0.00 0.43 -0.75 4.63 4.24 2k4zA2 HIS -13 HB2 0.04 0.05 0.01 -0.04 3.26 3.32 2k4zA2 HIS -13 HB3 0.01 -0.12 -0.00 -0.04 3.20 3.04 2k4zA2 HIS -13 HD2 0.11 0.23 0.15 -0.04 6.97 7.41 2k4zA2 HIS -13 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.67 2k4zA2 HIS -12 H 0.10 0.11 0.18 -0.55 8.41 8.26 2k4zA2 HIS -12 HA 0.06 0.16 0.15 -0.75 4.63 4.25 2k4zA2 HIS -12 HB2 0.07 -0.05 0.09 -0.04 3.26 3.33 2k4zA2 HIS -12 HB3 0.04 0.03 0.05 -0.04 3.20 3.28 2k4zA2 HIS -12 HD2 0.04 -0.05 0.07 -0.04 6.97 6.98 2k4zA2 HIS -12 HE1 0.02 -0.02 0.01 -0.04 7.75 7.71 2k4zA2 HIS -11 H 0.25 0.01 -0.15 -0.55 8.41 7.98 2k4zA2 HIS -11 HA 0.08 0.15 0.51 -0.75 4.63 4.61 2k4zA2 HIS -11 HB2 0.06 -0.04 0.07 -0.04 3.26 3.31 2k4zA2 HIS -11 HB3 0.05 0.01 -0.06 -0.04 3.20 3.16 2k4zA2 HIS -11 HD2 0.09 0.05 -0.08 -0.04 6.97 6.98 2k4zA2 HIS -11 HE1 0.03 -0.01 0.02 -0.04 7.75 7.75 2k4zA2 SER -10 H 0.17 0.07 -0.67 -0.55 8.46 7.48 2k4zA2 SER -10 HA 0.09 0.21 0.65 -0.75 4.49 4.69 2k4zA2 SER -10 HB2 0.11 0.02 -0.01 -0.04 3.95 4.03 2k4zA2 SER -10 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 2k4zA2 SER -9 H 0.04 0.26 -0.66 -0.55 8.46 7.55 2k4zA2 SER -9 HA 0.06 -0.02 0.29 -0.75 4.49 4.07 2k4zA2 SER -9 HB2 0.03 0.03 0.00 -0.04 3.95 3.98 2k4zA2 SER -9 HB3 0.06 0.06 0.08 -0.04 3.93 4.09 2k4zA2 GLY -8 H 0.08 0.22 0.28 -0.55 8.43 8.47 2k4zA2 GLY -8 HA2 0.05 0.08 0.15 -0.51 4.01 3.78 2k4zA2 GLY -8 HA3 0.05 0.14 0.44 -0.51 4.01 4.13 2k4zA2 LEU -7 H 0.07 0.15 0.08 -0.55 8.37 8.12 2k4zA2 LEU -7 HA 0.15 0.07 0.81 -0.75 4.35 4.62 2k4zA2 LEU -7 HB2 0.05 -0.05 0.16 -0.04 1.64 1.77 2k4zA2 LEU -7 HB3 0.06 0.04 0.05 -0.04 1.64 1.75 2k4zA2 LEU -7 HG 0.03 -0.01 0.02 -0.04 1.64 1.63 2k4zA2 LEU -7 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2k4zA2 LEU -7 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 2k4zA2 VAL -6 H 0.08 0.06 0.06 -0.55 8.24 7.88 2k4zA2 VAL -6 HA 0.14 0.27 0.86 -0.75 4.13 4.65 2k4zA2 VAL -6 HB 0.04 -0.05 0.09 -0.04 2.12 2.16 2k4zA2 VAL -6 HG13 0.04 0.02 -0.14 -0.04 0.97 0.84 2k4zA2 VAL -6 HG23 0.07 -0.00 -0.09 -0.04 0.95 0.89 2k4zA2 PRO -5 HA -0.01 0.10 0.25 -0.51 4.44 4.27 2k4zA2 PRO -5 HB2 -0.07 -0.01 -0.33 -0.04 2.28 1.82 2k4zA2 PRO -5 HB3 -0.06 0.07 -0.16 -0.04 2.02 1.83 2k4zA2 PRO -5 HG2 -0.36 -0.04 -0.01 -0.04 2.03 1.58 2k4zA2 PRO -5 HG3 -0.57 0.13 -0.11 -0.04 2.03 1.45 2k4zA2 PRO -5 HD2 -0.05 0.04 0.12 -0.04 3.68 3.76 2k4zA2 PRO -5 HD3 0.01 0.30 0.17 -0.04 3.65 4.08 2k4zA2 ARG -4 H 0.00 0.22 0.05 -0.55 8.46 8.18 2k4zA2 ARG -4 HA -0.02 0.07 0.83 -0.75 4.34 4.47 2k4zA2 ARG -4 HB2 0.00 0.03 0.19 -0.04 1.90 2.09 2k4zA2 ARG -4 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.80 2k4zA2 ARG -4 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.60 2k4zA2 ARG -4 HG3 0.00 0.06 -0.06 -0.04 1.67 1.64 2k4zA2 ARG -4 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 2k4zA2 ARG -4 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 2k4zA2 GLY -3 H -0.04 0.13 0.01 -0.55 8.43 7.98 2k4zA2 GLY -3 HA2 -0.08 -0.02 0.33 -0.51 4.01 3.73 2k4zA2 GLY -3 HA3 -0.05 0.22 0.76 -0.51 4.01 4.43 2k4zA2 SER -2 H -0.10 0.01 0.10 -0.55 8.46 7.93 2k4zA2 SER -2 HA -0.09 0.08 0.23 -0.75 4.49 3.95 2k4zA2 SER -2 HB2 -0.07 -0.06 0.03 -0.04 3.95 3.81 2k4zA2 SER -2 HB3 -0.03 0.10 0.02 -0.04 3.93 3.98 2k4zA2 HIS -1 H -0.00 0.19 0.17 -0.55 8.41 8.22 2k4zA2 HIS -1 HA -0.03 0.20 0.84 -0.75 4.63 4.88 2k4zA2 HIS -1 HB2 -0.11 0.04 0.02 -0.04 3.26 3.17 2k4zA2 HIS -1 HB3 -0.08 -0.18 0.07 -0.04 3.20 2.97 2k4zA2 HIS -1 HD2 -0.07 0.03 -0.12 -0.04 6.97 6.76 2k4zA2 HIS -1 HE1 -0.08 -0.02 -0.03 -0.04 7.75 7.57 2k4zA2 MET 0 H 0.12 0.09 0.14 -0.55 8.47 8.28 2k4zA2 MET 0 HA 0.09 0.23 0.46 -0.75 4.52 4.55 2k4zA2 MET 0 HB2 0.10 -0.10 0.16 -0.04 2.15 2.27 2k4zA2 MET 0 HB3 0.13 0.09 0.01 -0.04 2.03 2.22 2k4zA2 MET 0 HG2 0.03 -0.01 -0.01 -0.04 2.63 2.60 2k4zA2 MET 0 HG3 -0.00 0.02 -0.03 -0.04 2.56 2.50 2k4zA2 MET 0 HE3 0.05 0.02 -0.10 -0.04 2.10 2.03 2k4zA2 MET 1 H 0.08 0.04 0.09 -0.55 8.47 8.13 2k4zA2 MET 1 HA 0.04 0.05 0.26 -0.75 4.52 4.12 2k4zA2 MET 1 HB2 0.10 0.02 0.15 -0.04 2.15 2.39 2k4zA2 MET 1 HB3 0.08 0.04 0.22 -0.04 2.03 2.34 2k4zA2 MET 1 HG2 -0.06 0.01 0.00 -0.04 2.63 2.54 2k4zA2 MET 1 HG3 0.01 -0.09 -0.32 -0.04 2.56 2.13 2k4zA2 MET 1 HE3 0.19 0.00 -0.06 -0.04 2.10 2.20 2k4zA2 PHE 2 H 0.21 -0.06 -0.24 -0.55 8.34 7.70 2k4zA2 PHE 2 HA 0.03 0.31 0.51 -0.75 4.62 4.72 2k4zA2 PHE 2 HB2 0.02 0.03 0.00 -0.04 3.15 3.17 2k4zA2 PHE 2 HB3 0.01 -0.09 0.11 -0.04 3.06 3.04 2k4zA2 PHE 2 HD2 0.01 0.03 -0.08 -0.04 7.28 7.20 2k4zA2 PHE 2 HE2 -0.02 -0.03 -0.11 -0.04 7.38 7.18 2k4zA2 PHE 2 HZ -0.06 -0.03 -0.13 -0.04 7.32 7.06 2k4zA2 LYS 3 H -0.28 0.59 0.19 -0.55 8.42 8.37 2k4zA2 LYS 3 HA -0.04 0.11 0.72 -0.75 4.32 4.36 2k4zA2 LYS 3 HB2 -0.06 0.08 -0.01 -0.04 1.87 1.85 2k4zA2 LYS 3 HB3 -0.14 -0.08 0.25 -0.04 1.79 1.78 2k4zA2 LYS 3 HG2 -0.07 -0.05 -0.20 -0.04 1.46 1.09 2k4zA2 LYS 3 HG3 -0.03 0.02 -0.06 -0.04 1.46 1.35 2k4zA2 LYS 3 HD2 -0.04 0.05 -0.02 -0.04 1.69 1.64 2k4zA2 LYS 3 HD3 -0.06 -0.02 -0.00 -0.04 1.68 1.55 2k4zA2 LYS 3 HE2 -0.04 -0.06 -0.06 -0.04 2.99 2.79 2k4zA2 LYS 3 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 2k4zA2 LEU 4 H 0.02 0.30 0.07 -0.55 8.37 8.22 2k4zA2 LEU 4 HA -0.12 0.20 0.92 -0.75 4.35 4.60 2k4zA2 LEU 4 HB2 0.36 0.02 0.00 -0.04 1.64 1.98 2k4zA2 LEU 4 HB3 0.12 -0.01 0.13 -0.04 1.64 1.83 2k4zA2 LEU 4 HG 0.12 0.01 -0.02 -0.04 1.64 1.71 2k4zA2 LEU 4 HD13 0.16 0.00 -0.05 -0.04 0.93 1.00 2k4zA2 LEU 4 HD23 0.06 0.03 -0.23 -0.04 0.89 0.70 2k4zA2 THR 5 H -0.03 0.61 0.34 -0.55 8.28 8.66 2k4zA2 THR 5 HA 0.00 0.20 0.53 -0.75 4.39 4.37 2k4zA2 THR 5 HB 0.02 -0.03 0.17 -0.04 4.32 4.44 2k4zA2 THR 5 HG23 -0.03 0.08 0.01 -0.04 1.22 1.24 2k4zA2 PRO 6 HA 0.03 0.10 0.36 -0.51 4.44 4.42 2k4zA2 PRO 6 HB2 0.02 0.06 -0.02 -0.04 2.28 2.30 2k4zA2 PRO 6 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 2k4zA2 PRO 6 HG2 0.02 0.01 0.11 -0.04 2.03 2.12 2k4zA2 PRO 6 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 2k4zA2 PRO 6 HD2 0.01 0.09 0.27 -0.04 3.68 4.01 2k4zA2 PRO 6 HD3 0.01 0.23 0.22 -0.04 3.65 4.08 2k4zA2 ALA 7 H 0.06 0.11 -0.29 -0.55 8.40 7.73 2k4zA2 ALA 7 HA 0.09 0.13 0.49 -0.75 4.34 4.29 2k4zA2 ALA 7 HB3 0.16 0.01 0.13 -0.04 1.41 1.67 2k4zA2 ALA 8 H 0.11 0.14 -0.14 -0.55 8.40 7.97 2k4zA2 ALA 8 HA -0.07 0.07 0.37 -0.75 4.34 3.96 2k4zA2 ALA 8 HB3 0.22 0.03 -0.04 -0.04 1.41 1.58 2k4zA2 ALA 9 H 0.05 0.47 -0.23 -0.55 8.40 8.14 2k4zA2 ALA 9 HA 0.03 0.03 0.35 -0.75 4.34 3.99 2k4zA2 ALA 9 HB3 0.03 0.05 0.03 -0.04 1.41 1.48 2k4zA2 GLU 10 H -0.00 0.39 -0.41 -0.55 8.60 8.04 2k4zA2 GLU 10 HA -0.01 0.03 0.38 -0.75 4.29 3.94 2k4zA2 GLU 10 HB2 -0.00 0.05 0.13 -0.04 2.09 2.23 2k4zA2 GLU 10 HB3 -0.02 0.17 0.15 -0.04 1.99 2.24 2k4zA2 GLU 10 HG2 -0.04 -0.03 -0.22 -0.04 2.34 2.01 2k4zA2 GLU 10 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 2k4zA2 GLN 11 H -0.17 0.36 -0.23 -0.55 8.47 7.88 2k4zA2 GLN 11 HA -0.11 0.05 0.43 -0.75 4.36 3.97 2k4zA2 GLN 11 HB2 -0.75 0.02 0.08 -0.04 2.15 1.45 2k4zA2 GLN 11 HB3 -0.31 0.10 0.09 -0.04 2.02 1.86 2k4zA2 GLN 11 HG2 -0.02 -0.00 -0.18 -0.04 2.40 2.16 2k4zA2 GLN 11 HG3 -0.14 -0.02 0.04 -0.04 2.39 2.23 2k4zA2 GLN 11 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 2k4zA2 GLN 11 HE22 -0.04 0.04 -0.03 -0.04 7.69 7.61 2k4zA2 VAL 12 H 0.03 0.42 -0.20 -0.55 8.24 7.95 2k4zA2 VAL 12 HA 0.20 0.05 0.43 -0.75 4.13 4.06 2k4zA2 VAL 12 HB 0.06 0.11 0.10 -0.04 2.12 2.34 2k4zA2 VAL 12 HG13 0.10 -0.01 -0.10 -0.04 0.97 0.93 2k4zA2 VAL 12 HG23 0.02 0.07 -0.01 -0.04 0.95 0.98 2k4zA2 LEU 13 H 0.04 0.56 -0.19 -0.55 8.37 8.23 2k4zA2 LEU 13 HA 0.05 0.03 0.45 -0.75 4.35 4.12 2k4zA2 LEU 13 HB2 0.02 0.02 0.07 -0.04 1.64 1.71 2k4zA2 LEU 13 HB3 0.01 0.13 0.16 -0.04 1.64 1.90 2k4zA2 LEU 13 HG 0.00 -0.04 -0.16 -0.04 1.64 1.40 2k4zA2 LEU 13 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2k4zA2 LEU 13 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2k4zA2 LYS 14 H 0.00 0.48 -0.29 -0.55 8.42 8.06 2k4zA2 LYS 14 HA -0.01 -0.00 0.32 -0.75 4.32 3.87 2k4zA2 LYS 14 HB2 -0.03 0.23 0.19 -0.04 1.87 2.22 2k4zA2 LYS 14 HB3 -0.02 0.09 0.14 -0.04 1.79 1.96 2k4zA2 LYS 14 HG2 -0.02 -0.02 -0.05 -0.04 1.46 1.33 2k4zA2 LYS 14 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.40 2k4zA2 LYS 14 HD2 -0.05 -0.01 -0.06 -0.04 1.69 1.53 2k4zA2 LYS 14 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 2k4zA2 LYS 14 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 2k4zA2 LYS 14 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2k4zA2 ALA 15 H 0.02 0.53 -0.19 -0.55 8.40 8.22 2k4zA2 ALA 15 HA -0.03 0.06 0.38 -0.75 4.34 3.99 2k4zA2 ALA 15 HB3 -0.02 0.04 0.08 -0.04 1.41 1.48 2k4zA2 ALA 16 H -0.05 0.35 -0.46 -0.55 8.40 7.69 2k4zA2 ALA 16 HA -0.15 -0.15 0.42 -0.75 4.34 3.70 2k4zA2 ALA 16 HB3 -0.06 0.04 0.02 -0.04 1.41 1.37 2k4zA2 LYS 17 H -0.03 0.80 0.09 -0.55 8.42 8.72 2k4zA2 LYS 17 HA -0.02 0.01 0.33 -0.75 4.32 3.89 2k4zA2 LYS 17 HB2 -0.01 0.00 0.08 -0.04 1.87 1.90 2k4zA2 LYS 17 HB3 -0.02 0.06 0.15 -0.04 1.79 1.94 2k4zA2 LYS 17 HG2 -0.01 0.02 -0.22 -0.04 1.46 1.21 2k4zA2 LYS 17 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 2k4zA2 LYS 17 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2k4zA2 LYS 17 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 2k4zA2 LYS 17 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2k4zA2 LYS 17 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2k4zA2 GLN 18 H -0.03 0.45 -0.31 -0.55 8.47 8.03 2k4zA2 GLN 18 HA -0.02 0.09 0.42 -0.75 4.36 4.10 2k4zA2 GLN 18 HB2 -0.03 0.03 0.06 -0.04 2.15 2.17 2k4zA2 GLN 18 HB3 -0.02 -0.02 0.14 -0.04 2.02 2.07 2k4zA2 GLN 18 HG2 -0.02 -0.03 0.00 -0.04 2.40 2.32 2k4zA2 GLN 18 HG3 -0.02 0.10 0.06 -0.04 2.39 2.49 2k4zA2 GLN 18 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2k4zA2 GLN 18 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 2k4zA2 GLY 19 H -0.04 0.41 -0.73 -0.55 8.43 7.52 2k4zA2 GLY 19 HA2 -0.04 0.02 0.28 -0.51 4.01 3.76 2k4zA2 GLY 19 HA3 -0.03 0.10 0.56 -0.51 4.01 4.12 2k4zA2 GLY 20 H -0.07 0.19 -0.09 -0.55 8.43 7.91 2k4zA2 GLY 20 HA2 -0.06 0.13 0.69 -0.51 4.01 4.26 2k4zA2 GLY 20 HA3 -0.09 0.04 0.39 -0.51 4.01 3.84 2k4zA2 THR 21 H -0.23 0.43 -0.04 -0.55 8.28 7.89 2k4zA2 THR 21 HA -0.23 0.26 0.73 -0.75 4.39 4.39 2k4zA2 THR 21 HB -1.15 -0.03 0.12 -0.04 4.32 3.23 2k4zA2 THR 21 HG23 -0.38 0.00 -0.09 -0.04 1.22 0.71 2k4zA2 GLU 22 H -0.12 0.18 -0.50 -0.55 8.60 7.61 2k4zA2 GLU 22 HA -0.08 -0.06 0.42 -0.75 4.29 3.82 2k4zA2 GLU 22 HB2 -0.06 0.36 0.16 -0.04 2.09 2.51 2k4zA2 GLU 22 HB3 -0.05 0.03 0.07 -0.04 1.99 2.00 2k4zA2 GLU 22 HG2 -0.03 -0.01 -0.22 -0.04 2.34 2.04 2k4zA2 GLU 22 HG3 -0.03 -0.06 -0.03 -0.04 2.34 2.17 2k4zA2 GLY 23 H -0.03 0.15 0.24 -0.55 8.43 8.25 2k4zA2 GLY 23 HA2 -0.00 -0.03 0.31 -0.51 4.01 3.78 2k4zA2 GLY 23 HA3 -0.01 0.19 0.75 -0.51 4.01 4.43 2k4zA2 MET 24 H -0.04 0.45 -0.04 -0.55 8.47 8.29 2k4zA2 MET 24 HA 0.06 0.12 0.78 -0.75 4.52 4.73 2k4zA2 MET 24 HB2 -0.07 0.08 0.07 -0.04 2.15 2.19 2k4zA2 MET 24 HB3 0.19 -0.01 -0.03 -0.04 2.03 2.14 2k4zA2 MET 24 HG2 -0.05 0.03 -0.31 -0.04 2.63 2.26 2k4zA2 MET 24 HG3 -0.03 -0.02 -0.09 -0.04 2.56 2.38 2k4zA2 MET 24 HE3 0.07 0.01 -0.19 -0.04 2.10 1.94 2k4zA2 CYS 25 H 0.11 0.26 0.20 -0.55 8.50 8.52 2k4zA2 CYS 25 HA 0.11 0.18 0.84 -0.75 4.58 4.95 2k4zA2 CYS 25 HB2 0.03 0.03 -0.09 -0.04 2.97 2.89 2k4zA2 CYS 25 HB3 0.01 0.04 -0.04 -0.04 2.97 2.94 2k4zA2 LEU 26 H -0.06 0.52 0.29 -0.55 8.37 8.58 2k4zA2 LEU 26 HA -0.45 0.15 0.64 -0.75 4.35 3.94 2k4zA2 LEU 26 HB2 -0.39 -0.00 -0.00 -0.04 1.64 1.20 2k4zA2 LEU 26 HB3 -0.20 -0.01 0.10 -0.04 1.64 1.49 2k4zA2 LEU 26 HG -0.29 -0.00 -0.36 -0.04 1.64 0.95 2k4zA2 LEU 26 HD13 -0.64 0.04 -0.23 -0.04 0.93 0.06 2k4zA2 LEU 26 HD23 -0.23 -0.02 -0.14 -0.04 0.89 0.46 2k4zA2 ARG 27 H -0.20 0.86 0.49 -0.55 8.46 9.06 2k4zA2 ARG 27 HA -0.10 0.27 1.07 -0.75 4.34 4.82 2k4zA2 ARG 27 HB2 -0.05 -0.03 0.00 -0.04 1.90 1.79 2k4zA2 ARG 27 HB3 -0.09 0.01 0.10 -0.04 1.80 1.79 2k4zA2 ARG 27 HG2 -0.05 -0.05 -0.10 -0.04 1.67 1.42 2k4zA2 ARG 27 HG3 -0.11 0.06 -0.21 -0.04 1.67 1.37 2k4zA2 ARG 27 HD2 0.10 -0.10 -0.03 -0.04 3.22 3.15 2k4zA2 ARG 27 HD3 0.01 0.12 0.03 -0.04 3.22 3.33 2k4zA2 LEU 28 H -0.15 0.43 0.23 -0.55 8.37 8.33 2k4zA2 LEU 28 HA -0.20 0.19 0.98 -0.75 4.35 4.57 2k4zA2 LEU 28 HB2 -0.18 -0.04 0.12 -0.04 1.64 1.50 2k4zA2 LEU 28 HB3 -0.16 0.04 -0.07 -0.04 1.64 1.40 2k4zA2 LEU 28 HG -0.27 -0.01 -0.17 -0.04 1.64 1.15 2k4zA2 LEU 28 HD13 -0.66 0.00 -0.10 -0.04 0.93 0.13 2k4zA2 LEU 28 HD23 -0.19 0.02 -0.18 -0.04 0.89 0.50 2k4zA2 ALA 29 H -0.27 0.80 0.28 -0.55 8.40 8.67 2k4zA2 ALA 29 HA -1.66 0.07 0.97 -0.75 4.34 2.97 2k4zA2 ALA 29 HB3 -0.35 -0.00 0.05 -0.04 1.41 1.07 2k4zA2 ALA 30 H -0.49 0.12 0.15 -0.55 8.40 7.63 2k4zA2 ALA 30 HA -0.19 0.27 0.98 -0.75 4.34 4.64 2k4zA2 ALA 30 HB3 0.00 0.02 0.04 -0.04 1.41 1.44 2k4zA2 GLY 31 H -0.23 0.71 0.31 -0.55 8.43 8.68 2k4zA2 GLY 31 HA2 -0.03 0.18 0.65 -0.51 4.01 4.30 2k4zA2 GLY 31 HA3 -0.07 -0.03 0.35 -0.51 4.01 3.74 2k4zA2 ARG 32 H -0.06 0.25 0.17 -0.55 8.46 8.27 2k4zA2 ARG 32 HA -0.11 -0.02 0.86 -0.75 4.34 4.32 2k4zA2 ARG 32 HB2 -0.04 -0.06 -0.12 -0.04 1.90 1.64 2k4zA2 ARG 32 HB3 -0.04 0.07 -0.19 -0.04 1.80 1.60 2k4zA2 ARG 32 HG2 -0.07 0.04 0.04 -0.04 1.67 1.64 2k4zA2 ARG 32 HG3 -0.08 0.12 -0.09 -0.04 1.67 1.59 2k4zA2 ARG 32 HD2 -0.02 -0.05 -0.10 -0.04 3.22 3.01 2k4zA2 ARG 32 HD3 -0.02 0.02 -0.11 -0.04 3.22 3.07 2k4zA2 ASN 33 H -0.06 0.82 0.26 -0.55 8.53 9.00 2k4zA2 ASN 33 HA -0.03 0.19 0.88 -0.75 4.76 5.05 2k4zA2 ASN 33 HB2 -0.02 -0.06 0.19 -0.04 2.88 2.95 2k4zA2 ASN 33 HB3 -0.01 -0.05 0.08 -0.04 2.79 2.77 2k4zA2 ASN 33 HD21 -0.02 0.02 -0.13 -0.04 7.03 6.86 2k4zA2 ASN 33 HD22 -0.01 -0.06 -0.09 -0.04 7.74 7.54 2k4zA2 PRO 34 HA -0.01 0.11 0.27 -0.51 4.44 4.30 2k4zA2 PRO 34 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 2k4zA2 PRO 34 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 2k4zA2 PRO 34 HG2 -0.01 0.03 0.08 -0.04 2.03 2.10 2k4zA2 PRO 34 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 2k4zA2 PRO 34 HD2 -0.01 0.06 0.22 -0.04 3.68 3.90 2k4zA2 PRO 34 HD3 -0.02 0.29 0.32 -0.04 3.65 4.21 2k4zA2 ASP 35 H -0.01 -0.02 -0.60 -0.55 8.40 7.22 2k4zA2 ASP 35 HA -0.00 0.11 0.44 -0.75 4.63 4.43 2k4zA2 ASP 35 HB2 -0.00 -0.08 0.02 -0.04 2.71 2.60 2k4zA2 ASP 35 HB3 -0.00 0.05 0.04 -0.04 2.70 2.75 2k4zA2 GLY 36 H -0.01 0.41 -0.15 -0.55 8.43 8.13 2k4zA2 GLY 36 HA2 -0.00 0.05 0.25 -0.51 4.01 3.80 2k4zA2 GLY 36 HA3 0.00 0.15 0.75 -0.51 4.01 4.41 2k4zA2 SER 37 H -0.01 -0.04 0.09 -0.55 8.46 7.96 2k4zA2 SER 37 HA 0.01 0.15 0.62 -0.75 4.49 4.52 2k4zA2 SER 37 HB2 0.01 0.10 0.06 -0.04 3.95 4.09 2k4zA2 SER 37 HB3 0.02 0.04 0.03 -0.04 3.93 3.98 2k4zA2 ILE 38 H -0.02 0.10 0.21 -0.55 8.25 7.99 2k4zA2 ILE 38 HA -0.17 0.12 0.82 -0.75 4.18 4.19 2k4zA2 ILE 38 HB -0.27 -0.08 0.10 -0.04 1.89 1.60 2k4zA2 ILE 38 HG12 -0.07 0.07 0.04 -0.04 1.49 1.49 2k4zA2 ILE 38 HG13 -0.02 -0.07 0.08 -0.04 1.21 1.17 2k4zA2 ILE 38 HG23 -0.58 0.09 0.05 -0.04 0.93 0.45 2k4zA2 ILE 38 HD13 0.05 0.02 -0.00 -0.04 0.88 0.91 2k4zA2 ASP 39 H -0.29 0.54 -0.17 -0.55 8.40 7.94 2k4zA2 ASP 39 HA -0.19 0.14 0.70 -0.75 4.63 4.53 2k4zA2 ASP 39 HB2 -0.10 0.04 -0.21 -0.04 2.71 2.39 2k4zA2 ASP 39 HB3 -0.15 -0.22 -0.25 -0.04 2.70 2.05 2k4zA2 TYR 40 H -0.11 0.20 0.06 -0.55 8.29 7.89 2k4zA2 TYR 40 HA -0.19 0.25 0.97 -0.75 4.56 4.84 2k4zA2 TYR 40 HB2 -0.59 -0.01 0.12 -0.04 3.06 2.53 2k4zA2 TYR 40 HB3 -0.38 -0.01 -0.06 -0.04 2.98 2.49 2k4zA2 TYR 40 HD2 -0.44 0.01 -0.09 -0.04 7.15 6.59 2k4zA2 TYR 40 HE2 -0.12 0.02 -0.04 -0.04 6.85 6.67 2k4zA2 ARG 41 H -0.09 0.80 0.17 -0.55 8.46 8.79 2k4zA2 ARG 41 HA -0.00 0.15 0.97 -0.75 4.34 4.70 2k4zA2 ARG 41 HB2 -0.11 0.08 0.14 -0.04 1.90 1.97 2k4zA2 ARG 41 HB3 -0.07 -0.02 0.01 -0.04 1.80 1.68 2k4zA2 ARG 41 HG2 -0.01 0.02 -0.03 -0.04 1.67 1.61 2k4zA2 ARG 41 HG3 -0.03 -0.03 -0.21 -0.04 1.67 1.35 2k4zA2 ARG 41 HD2 -0.04 -0.01 -0.06 -0.04 3.22 3.07 2k4zA2 ARG 41 HD3 -0.02 0.00 -0.08 -0.04 3.22 3.09 2k4zA2 MET 42 H -0.00 0.25 0.04 -0.55 8.47 8.21 2k4zA2 MET 42 HA -0.13 0.26 1.04 -0.75 4.52 4.94 2k4zA2 MET 42 HB2 -0.10 -0.01 0.13 -0.04 2.15 2.13 2k4zA2 MET 42 HB3 -0.19 0.01 -0.03 -0.04 2.03 1.78 2k4zA2 MET 42 HG2 -0.04 0.02 -0.17 -0.04 2.63 2.40 2k4zA2 MET 42 HG3 0.05 -0.02 -0.30 -0.04 2.56 2.25 2k4zA2 MET 42 HE3 -0.25 -0.01 -0.11 -0.04 2.10 1.70 2k4zA2 GLY 43 H -0.16 0.62 0.30 -0.55 8.43 8.64 2k4zA2 GLY 43 HA2 -0.06 0.16 0.82 -0.51 4.01 4.42 2k4zA2 GLY 43 HA3 -0.03 0.03 0.23 -0.51 4.01 3.74 2k4zA2 PHE 44 H 0.23 0.15 0.15 -0.55 8.34 8.32 2k4zA2 PHE 44 HA -0.02 0.26 0.89 -0.75 4.62 4.99 2k4zA2 PHE 44 HB2 -0.00 -0.04 0.14 -0.04 3.15 3.20 2k4zA2 PHE 44 HB3 -0.01 0.03 -0.05 -0.04 3.06 3.00 2k4zA2 PHE 44 HD2 -0.01 0.03 -0.26 -0.04 7.28 7.00 2k4zA2 PHE 44 HE2 -0.00 0.01 -0.06 -0.04 7.38 7.29 2k4zA2 PHE 44 HZ -0.01 0.06 0.01 -0.04 7.32 7.34 2k4zA2 ASP 45 H 0.06 0.71 0.33 -0.55 8.40 8.94 2k4zA2 ASP 45 HA 0.05 0.17 0.80 -0.75 4.63 4.90 2k4zA2 ASP 45 HB2 0.00 0.02 -0.33 -0.04 2.71 2.36 2k4zA2 ASP 45 HB3 0.00 0.07 -0.02 -0.04 2.70 2.71 2k4zA2 ASP 46 H 0.02 0.09 0.12 -0.55 8.40 8.09 2k4zA2 ASP 46 HA 0.02 0.10 0.45 -0.75 4.63 4.45 2k4zA2 ASP 46 HB2 0.02 0.04 0.07 -0.04 2.71 2.80 2k4zA2 ASP 46 HB3 0.02 -0.03 0.06 -0.04 2.70 2.70 2k4zA2 LEU 47 H 0.02 0.18 0.11 -0.55 8.37 8.12 2k4zA2 LEU 47 HA 0.01 0.13 0.67 -0.75 4.35 4.40 2k4zA2 LEU 47 HB2 0.01 0.03 0.09 -0.04 1.64 1.73 2k4zA2 LEU 47 HB3 0.01 -0.01 0.18 -0.04 1.64 1.77 2k4zA2 LEU 47 HG 0.00 0.02 -0.11 -0.04 1.64 1.50 2k4zA2 LEU 47 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 2k4zA2 LEU 47 HD23 -0.00 0.01 -0.35 -0.04 0.89 0.51 2k4zA2 THR 48 H 0.01 0.31 0.01 -0.55 8.28 8.06 2k4zA2 THR 48 HA 0.00 0.11 0.67 -0.75 4.39 4.42 2k4zA2 THR 48 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 2k4zA2 THR 48 HG23 -0.00 -0.07 -0.02 -0.04 1.22 1.09 2k4zA2 GLU 49 H -0.00 0.18 0.16 -0.55 8.60 8.39 2k4zA2 GLU 49 HA -0.01 0.15 0.32 -0.75 4.29 4.00 2k4zA2 GLU 49 HB2 -0.00 -0.05 0.07 -0.04 2.09 2.07 2k4zA2 GLU 49 HB3 -0.01 0.05 0.06 -0.04 1.99 2.05 2k4zA2 GLU 49 HG2 -0.00 0.04 0.00 -0.04 2.34 2.34 2k4zA2 GLU 49 HG3 -0.00 0.00 0.09 -0.04 2.34 2.39 2k4zA2 ASP 50 H -0.01 -0.05 -0.24 -0.55 8.40 7.55 2k4zA2 ASP 50 HA -0.02 0.14 0.48 -0.75 4.63 4.48 2k4zA2 ASP 50 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.71 2k4zA2 ASP 50 HB3 -0.02 -0.06 0.00 -0.04 2.70 2.58 2k4zA2 ASP 51 H -0.01 -0.00 -0.46 -0.55 8.40 7.39 2k4zA2 ASP 51 HA -0.01 0.02 0.41 -0.75 4.63 4.29 2k4zA2 ASP 51 HB2 0.00 0.24 -0.04 -0.04 2.71 2.86 2k4zA2 ASP 51 HB3 0.01 -0.09 -0.32 -0.04 2.70 2.26 2k4zA2 ILE 52 H -0.01 0.69 0.24 -0.55 8.25 8.62 2k4zA2 ILE 52 HA -0.02 0.12 0.59 -0.75 4.18 4.12 2k4zA2 ILE 52 HB -0.02 -0.03 0.19 -0.04 1.89 1.98 2k4zA2 ILE 52 HG12 -0.03 0.04 0.02 -0.04 1.49 1.48 2k4zA2 ILE 52 HG13 -0.03 0.03 0.11 -0.04 1.21 1.28 2k4zA2 ILE 52 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.68 2k4zA2 ILE 52 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.76 2k4zA2 ARG 53 H -0.02 0.18 0.17 -0.55 8.46 8.24 2k4zA2 ARG 53 HA -0.02 0.23 0.73 -0.75 4.34 4.52 2k4zA2 ARG 53 HB2 -0.01 0.09 0.07 -0.04 1.90 2.01 2k4zA2 ARG 53 HB3 -0.01 -0.04 0.20 -0.04 1.80 1.91 2k4zA2 ARG 53 HG2 -0.01 -0.06 -0.19 -0.04 1.67 1.37 2k4zA2 ARG 53 HG3 -0.01 0.02 -0.10 -0.04 1.67 1.54 2k4zA2 ARG 53 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.16 2k4zA2 ARG 53 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2k4zA2 LEU 54 H -0.04 0.98 0.36 -0.55 8.37 9.12 2k4zA2 LEU 54 HA -0.01 0.13 0.80 -0.75 4.35 4.51 2k4zA2 LEU 54 HB2 -0.05 0.00 -0.08 -0.04 1.64 1.47 2k4zA2 LEU 54 HB3 -0.09 -0.01 0.15 -0.04 1.64 1.65 2k4zA2 LEU 54 HG -0.02 -0.03 -0.27 -0.04 1.64 1.28 2k4zA2 LEU 54 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.87 2k4zA2 LEU 54 HD23 -0.10 -0.00 -0.04 -0.04 0.89 0.71 2k4zA2 THR 55 H -0.00 0.25 0.09 -0.55 8.28 8.06 2k4zA2 THR 55 HA -0.01 0.21 0.80 -0.75 4.39 4.64 2k4zA2 THR 55 HB 0.00 -0.01 0.15 -0.04 4.32 4.42 2k4zA2 THR 55 HG23 0.01 -0.00 -0.30 -0.04 1.22 0.88 2k4zA2 SER 56 H 0.00 0.75 0.15 -0.55 8.46 8.82 2k4zA2 SER 56 HA 0.03 0.13 0.67 -0.75 4.49 4.57 2k4zA2 SER 56 HB2 0.05 0.02 0.03 -0.04 3.95 4.01 2k4zA2 SER 56 HB3 0.05 -0.04 0.25 -0.04 3.93 4.14 2k4zA2 GLU 57 H 0.02 0.41 0.04 -0.55 8.60 8.52 2k4zA2 GLU 57 HA 0.02 0.05 0.37 -0.75 4.29 3.97 2k4zA2 GLU 57 HB2 0.02 0.00 -0.15 -0.04 2.09 1.93 2k4zA2 GLU 57 HB3 0.02 0.08 0.13 -0.04 1.99 2.18 2k4zA2 GLU 57 HG2 0.01 0.02 -0.14 -0.04 2.34 2.19 2k4zA2 GLU 57 HG3 0.01 0.00 0.03 -0.04 2.34 2.35 2k4zA2 GLY 58 H 0.02 0.65 0.23 -0.55 8.43 8.79 2k4zA2 GLY 58 HA2 0.01 0.17 0.69 -0.51 4.01 4.38 2k4zA2 GLY 58 HA3 0.02 -0.00 0.22 -0.51 4.01 3.74 2k4zA2 VAL 59 H 0.02 0.24 0.16 -0.55 8.24 8.10 2k4zA2 VAL 59 HA 0.02 0.13 0.65 -0.75 4.13 4.18 2k4zA2 VAL 59 HB 0.00 -0.00 0.14 -0.04 2.12 2.22 2k4zA2 VAL 59 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.74 2k4zA2 VAL 59 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 2k4zA2 GLU 60 H 0.01 0.19 0.17 -0.55 8.60 8.43 2k4zA2 GLU 60 HA -0.01 0.17 0.89 -0.75 4.29 4.57 2k4zA2 GLU 60 HB2 0.01 0.04 -0.01 -0.04 2.09 2.08 2k4zA2 GLU 60 HB3 0.01 -0.02 0.14 -0.04 1.99 2.08 2k4zA2 GLU 60 HG2 -0.01 -0.02 -0.31 -0.04 2.34 1.96 2k4zA2 GLU 60 HG3 -0.01 0.00 -0.17 -0.04 2.34 2.12 2k4zA2 ILE 61 H -0.05 0.77 0.32 -0.55 8.25 8.74 2k4zA2 ILE 61 HA -0.11 0.27 1.01 -0.75 4.18 4.60 2k4zA2 ILE 61 HB -0.14 -0.01 0.15 -0.04 1.89 1.85 2k4zA2 ILE 61 HG12 -0.16 -0.00 -0.19 -0.04 1.49 1.10 2k4zA2 ILE 61 HG13 -0.09 0.01 -0.30 -0.04 1.21 0.78 2k4zA2 ILE 61 HG23 -0.23 -0.00 -0.16 -0.04 0.93 0.50 2k4zA2 ILE 61 HD13 -0.23 -0.02 -0.07 -0.04 0.88 0.52 2k4zA2 VAL 62 H -0.09 0.87 0.39 -0.55 8.24 8.87 2k4zA2 VAL 62 HA -0.03 0.40 0.96 -0.75 4.13 4.70 2k4zA2 VAL 62 HB -0.01 -0.06 -0.05 -0.04 2.12 1.97 2k4zA2 VAL 62 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.68 2k4zA2 VAL 62 HG23 -0.02 0.04 -0.03 -0.04 0.95 0.89 2k4zA2 ILE 63 H -0.02 0.64 0.18 -0.55 8.25 8.51 2k4zA2 ILE 63 HA 0.08 0.17 1.07 -0.75 4.18 4.74 2k4zA2 ILE 63 HB -0.01 -0.02 0.11 -0.04 1.89 1.93 2k4zA2 ILE 63 HG12 -0.12 0.04 -0.12 -0.04 1.49 1.25 2k4zA2 ILE 63 HG13 -0.10 -0.04 -0.42 -0.04 1.21 0.61 2k4zA2 ILE 63 HG23 0.07 0.06 -0.12 -0.04 0.93 0.90 2k4zA2 ILE 63 HD13 -0.19 0.00 -0.09 -0.04 0.88 0.56 2k4zA2 ALA 64 H 0.31 0.22 0.17 -0.55 8.40 8.55 2k4zA2 ALA 64 HA -0.03 0.16 0.62 -0.75 4.34 4.33 2k4zA2 ALA 64 HB3 -0.23 0.02 0.12 -0.04 1.41 1.27 2k4zA2 PRO 65 HA -0.05 0.10 0.35 -0.51 4.44 4.33 2k4zA2 PRO 65 HB2 -0.09 0.03 0.04 -0.04 2.28 2.22 2k4zA2 PRO 65 HB3 -0.06 0.07 0.11 -0.04 2.02 2.11 2k4zA2 PRO 65 HG2 -0.06 0.06 0.09 -0.04 2.03 2.09 2k4zA2 PRO 65 HG3 -0.05 0.13 0.13 -0.04 2.03 2.20 2k4zA2 PRO 65 HD2 -0.10 0.07 0.19 -0.04 3.68 3.80 2k4zA2 PRO 65 HD3 -0.05 0.22 0.26 -0.04 3.65 4.03 2k4zA2 ASP 66 H -0.25 0.09 -0.30 -0.55 8.40 7.39 2k4zA2 ASP 66 HA -0.13 0.11 0.37 -0.75 4.63 4.23 2k4zA2 ASP 66 HB2 -0.61 -0.05 0.03 -0.04 2.71 2.03 2k4zA2 ASP 66 HB3 -0.25 0.09 0.01 -0.04 2.70 2.50 2k4zA2 TYR 67 H -0.30 0.30 -0.29 -0.55 8.29 7.45 2k4zA2 TYR 67 HA -0.02 0.18 0.55 -0.75 4.56 4.51 2k4zA2 TYR 67 HB2 -0.03 0.06 0.11 -0.04 3.06 3.15 2k4zA2 TYR 67 HB3 -0.03 -0.00 0.07 -0.04 2.98 2.98 2k4zA2 TYR 67 HD2 -0.04 -0.01 0.15 -0.04 7.15 7.22 2k4zA2 TYR 67 HE2 -0.03 0.04 0.02 -0.04 6.85 6.84 2k4zA2 VAL 68 H 0.03 0.30 -0.18 -0.55 8.24 7.84 2k4zA2 VAL 68 HA 0.05 0.02 0.23 -0.75 4.13 3.68 2k4zA2 VAL 68 HB -0.01 0.15 0.11 -0.04 2.12 2.33 2k4zA2 VAL 68 HG13 -0.00 -0.00 -0.22 -0.04 0.97 0.70 2k4zA2 VAL 68 HG23 -0.00 0.04 -0.17 -0.04 0.95 0.78 2k4zA2 SER 69 H 0.01 0.32 -0.34 -0.55 8.46 7.91 2k4zA2 SER 69 HA 0.04 0.05 0.29 -0.75 4.49 4.11 2k4zA2 SER 69 HB2 0.01 0.09 -0.01 -0.04 3.95 4.00 2k4zA2 SER 69 HB3 0.02 -0.01 0.12 -0.04 3.93 4.03 2k4zA2 LEU 70 H 0.07 0.40 -0.83 -0.55 8.37 7.46 2k4zA2 LEU 70 HA 0.05 0.17 0.85 -0.75 4.35 4.67 2k4zA2 LEU 70 HB2 0.05 0.04 0.02 -0.04 1.64 1.71 2k4zA2 LEU 70 HB3 -0.00 -0.03 0.15 -0.04 1.64 1.72 2k4zA2 LEU 70 HG 0.02 -0.05 -0.37 -0.04 1.64 1.19 2k4zA2 LEU 70 HD13 0.00 -0.00 -0.09 -0.04 0.93 0.80 2k4zA2 LEU 70 HD23 0.01 0.05 -0.00 -0.04 0.89 0.91 2k4zA2 LEU 71 H 0.10 0.36 -0.01 -0.55 8.37 8.28 2k4zA2 LEU 71 HA 0.23 0.18 0.84 -0.75 4.35 4.84 2k4zA2 LEU 71 HB2 0.11 0.02 -0.03 -0.04 1.64 1.70 2k4zA2 LEU 71 HB3 0.19 -0.10 0.10 -0.04 1.64 1.78 2k4zA2 LEU 71 HG 0.11 0.10 -0.36 -0.04 1.64 1.45 2k4zA2 LEU 71 HD13 0.01 -0.06 -0.23 -0.04 0.93 0.62 2k4zA2 LEU 71 HD23 0.29 0.01 -0.07 -0.04 0.89 1.08 2k4zA2 ASP 72 H 0.12 0.07 -0.02 -0.55 8.40 8.02 2k4zA2 ASP 72 HA 0.14 0.43 0.71 -0.75 4.63 5.16 2k4zA2 ASP 72 HB2 0.13 0.00 0.10 -0.04 2.71 2.90 2k4zA2 ASP 72 HB3 0.11 0.04 0.14 -0.04 2.70 2.95 2k4zA2 GLN 73 H 0.12 0.40 0.25 -0.55 8.47 8.69 2k4zA2 GLN 73 HA 0.07 0.06 0.36 -0.75 4.36 4.09 2k4zA2 GLN 73 HB2 0.08 0.20 0.02 -0.04 2.15 2.41 2k4zA2 GLN 73 HB3 0.05 -0.03 0.24 -0.04 2.02 2.24 2k4zA2 GLN 73 HG2 0.09 -0.01 0.04 -0.04 2.40 2.48 2k4zA2 GLN 73 HG3 0.12 -0.07 -0.25 -0.04 2.39 2.15 2k4zA2 GLN 73 HE21 0.13 -0.02 -0.05 -0.04 6.97 6.98 2k4zA2 GLN 73 HE22 0.01 0.01 -0.03 -0.04 7.69 7.65 2k4zA2 THR 74 H 0.11 0.20 -0.48 -0.55 8.28 7.57 2k4zA2 THR 74 HA 0.03 0.10 0.46 -0.75 4.39 4.23 2k4zA2 THR 74 HB 0.23 -0.04 0.05 -0.04 4.32 4.52 2k4zA2 THR 74 HG23 0.02 -0.04 -0.25 -0.04 1.22 0.91 2k4zA2 THR 75 H -0.07 0.47 0.14 -0.55 8.28 8.27 2k4zA2 THR 75 HA -0.27 0.07 1.00 -0.75 4.39 4.43 2k4zA2 THR 75 HB -0.07 0.03 0.31 -0.04 4.32 4.54 2k4zA2 THR 75 HG23 -0.10 -0.02 -0.08 -0.04 1.22 0.98 2k4zA2 LEU 76 H -0.45 0.62 0.18 -0.55 8.37 8.17 2k4zA2 LEU 76 HA -0.34 0.32 0.98 -0.75 4.35 4.55 2k4zA2 LEU 76 HB2 -0.42 0.03 -0.09 -0.04 1.64 1.12 2k4zA2 LEU 76 HB3 -0.37 -0.06 0.14 -0.04 1.64 1.30 2k4zA2 LEU 76 HG -0.08 -0.09 -0.27 -0.04 1.64 1.16 2k4zA2 LEU 76 HD13 -0.63 0.04 -0.10 -0.04 0.93 0.20 2k4zA2 LEU 76 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.62 2k4zA2 ASP 77 H -0.15 0.69 0.38 -0.55 8.40 8.77 2k4zA2 ASP 77 HA 0.02 0.05 1.06 -0.75 4.63 5.01 2k4zA2 ASP 77 HB2 -0.05 0.06 -0.10 -0.04 2.71 2.58 2k4zA2 ASP 77 HB3 -0.03 0.04 0.03 -0.04 2.70 2.69 2k4zA2 TYR 78 H 0.13 0.10 0.10 -0.55 8.29 8.07 2k4zA2 TYR 78 HA -0.11 0.27 0.90 -0.75 4.56 4.87 2k4zA2 TYR 78 HB2 -0.02 -0.05 -0.16 -0.04 3.06 2.79 2k4zA2 TYR 78 HB3 -0.02 -0.16 -0.06 -0.04 2.98 2.69 2k4zA2 TYR 78 HD2 -0.36 -0.02 -0.22 -0.04 7.15 6.51 2k4zA2 TYR 78 HE2 -0.33 0.04 -0.20 -0.04 6.85 6.32 2k4zA2 VAL 79 H -0.06 0.50 0.21 -0.55 8.24 8.35 2k4zA2 VAL 79 HA -0.09 0.19 0.86 -0.75 4.13 4.34 2k4zA2 VAL 79 HB -0.07 -0.04 0.08 -0.04 2.12 2.05 2k4zA2 VAL 79 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.67 2k4zA2 VAL 79 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.73 2k4zA2 GLU 80 H -0.19 0.19 0.06 -0.55 8.60 8.11 2k4zA2 GLU 80 HA -0.27 0.35 1.22 -0.75 4.29 4.84 2k4zA2 GLU 80 HB2 -0.47 0.19 -0.04 -0.04 2.09 1.73 2k4zA2 GLU 80 HB3 -1.25 -0.07 -0.25 -0.04 1.99 0.38 2k4zA2 GLU 80 HG2 -0.36 -0.05 0.07 -0.04 2.34 1.95 2k4zA2 GLU 80 HG3 -0.26 0.06 0.02 -0.04 2.34 2.12 2k4zA2 LEU 81 H -0.06 0.24 0.12 -0.55 8.37 8.13 2k4zA2 LEU 81 HA -0.01 0.06 0.47 -0.75 4.35 4.11 2k4zA2 LEU 81 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.62 2k4zA2 LEU 81 HB3 -0.01 0.03 0.02 -0.04 1.64 1.64 2k4zA2 LEU 81 HG 0.09 -0.01 -0.02 -0.04 1.64 1.67 2k4zA2 LEU 81 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2k4zA2 LEU 81 HD23 0.14 -0.00 -0.06 -0.04 0.89 0.92 2k4zA2 GLU 82 H -0.10 0.16 -0.02 -0.55 8.60 8.09 2k4zA2 GLU 82 HA -0.07 0.27 0.85 -0.75 4.29 4.59 2k4zA2 GLU 82 HB2 -0.07 -0.06 -0.00 -0.04 2.09 1.92 2k4zA2 GLU 82 HB3 -0.06 0.08 -0.02 -0.04 1.99 1.95 2k4zA2 GLU 82 HG2 -0.04 0.08 -0.05 -0.04 2.34 2.29 2k4zA2 GLU 82 HG3 -0.06 -0.08 -0.22 -0.04 2.34 1.94 2k4zA2 PRO 83 HA -0.14 0.01 0.37 -0.51 4.44 4.17 2k4zA2 PRO 83 HB2 -0.06 0.04 0.08 -0.04 2.28 2.29 2k4zA2 PRO 83 HB3 -0.07 0.04 0.10 -0.04 2.02 2.05 2k4zA2 PRO 83 HG2 -0.05 0.03 0.12 -0.04 2.03 2.09 2k4zA2 PRO 83 HG3 -0.04 0.05 0.09 -0.04 2.03 2.09 2k4zA2 PRO 83 HD2 -0.06 0.09 0.20 -0.04 3.68 3.88 2k4zA2 PRO 83 HD3 -0.06 0.19 0.13 -0.04 3.65 3.87 2k4zA2 GLY 84 H -0.27 0.14 0.22 -0.55 8.43 7.98 2k4zA2 GLY 84 HA2 -0.10 -0.02 0.31 -0.51 4.01 3.69 2k4zA2 GLY 84 HA3 -0.06 0.21 0.78 -0.51 4.01 4.43 2k4zA2 GLN 85 H -0.24 0.63 -0.04 -0.55 8.47 8.28 2k4zA2 GLN 85 HA -0.03 0.19 0.94 -0.75 4.36 4.71 2k4zA2 GLN 85 HB2 -0.05 0.04 -0.14 -0.04 2.15 1.96 2k4zA2 GLN 85 HB3 -0.10 -0.11 0.14 -0.04 2.02 1.92 2k4zA2 GLN 85 HG2 -0.00 0.07 -0.33 -0.04 2.40 2.10 2k4zA2 GLN 85 HG3 -0.01 0.04 -0.04 -0.04 2.39 2.33 2k4zA2 GLN 85 HE21 -0.04 0.04 -0.04 -0.04 6.97 6.88 2k4zA2 GLN 85 HE22 -0.08 0.01 -0.04 -0.04 7.69 7.54 2k4zA2 PHE 86 H 0.14 0.20 0.04 -0.55 8.34 8.17 2k4zA2 PHE 86 HA -0.22 0.19 0.69 -0.75 4.62 4.53 2k4zA2 PHE 86 HB2 -0.07 0.00 0.08 -0.04 3.15 3.12 2k4zA2 PHE 86 HB3 -0.78 0.01 -0.10 -0.04 3.06 2.14 2k4zA2 PHE 86 HD2 -0.42 0.05 -0.19 -0.04 7.28 6.68 2k4zA2 PHE 86 HE2 -0.13 0.02 -0.07 -0.04 7.38 7.15 2k4zA2 PHE 86 HZ -0.08 0.01 -0.05 -0.04 7.32 7.15 2k4zA2 HIS 87 H -0.04 0.94 0.46 -0.55 8.41 9.22 2k4zA2 HIS 87 HA 0.02 0.10 0.80 -0.75 4.63 4.79 2k4zA2 HIS 87 HB2 0.02 0.06 -0.26 -0.04 3.26 3.04 2k4zA2 HIS 87 HB3 -0.01 -0.08 -0.02 -0.04 3.20 3.06 2k4zA2 HIS 87 HD2 0.06 -0.08 -0.19 -0.04 6.97 6.71 2k4zA2 HIS 87 HE1 0.17 -0.02 0.05 -0.04 7.75 7.91 2k4zA2 PHE 88 H -0.48 0.14 0.16 -0.55 8.34 7.61 2k4zA2 PHE 88 HA -0.14 0.16 0.73 -0.75 4.62 4.62 2k4zA2 PHE 88 HB2 -0.40 0.00 0.15 -0.04 3.15 2.86 2k4zA2 PHE 88 HB3 -0.64 0.03 -0.05 -0.04 3.06 2.37 2k4zA2 PHE 88 HD2 -0.11 0.02 -0.05 -0.04 7.28 7.11 2k4zA2 PHE 88 HE2 -0.12 -0.02 -0.02 -0.04 7.38 7.17 2k4zA2 PHE 88 HZ -0.19 -0.00 -0.05 -0.04 7.32 7.04 2k4zA2 ILE 89 H -0.10 0.71 0.46 -0.55 8.25 8.78 2k4zA2 ILE 89 HA -0.02 0.19 0.99 -0.75 4.18 4.59 2k4zA2 ILE 89 HB 0.17 0.04 -0.03 -0.04 1.89 2.03 2k4zA2 ILE 89 HG12 -0.01 0.07 0.07 -0.04 1.49 1.59 2k4zA2 ILE 89 HG13 -0.04 -0.08 0.07 -0.04 1.21 1.12 2k4zA2 ILE 89 HG23 0.16 0.03 -0.13 -0.04 0.93 0.95 2k4zA2 ILE 89 HD13 -0.01 -0.00 -0.09 -0.04 0.88 0.75 2k4zA2 PHE 90 H 0.17 0.20 0.10 -0.55 8.34 8.26 2k4zA2 PHE 90 HA -0.14 0.31 0.96 -0.75 4.62 4.99 2k4zA2 PHE 90 HB2 -0.09 -0.02 0.20 -0.04 3.15 3.20 2k4zA2 PHE 90 HB3 -0.35 0.03 -0.02 -0.04 3.06 2.67 2k4zA2 PHE 90 HD2 -0.29 0.02 -0.07 -0.04 7.28 6.90 2k4zA2 PHE 90 HE2 -0.12 0.01 -0.08 -0.04 7.38 7.15 2k4zA2 PHE 90 HZ -0.12 0.00 -0.07 -0.04 7.32 7.09 2k4zA2 LEU 91 H -0.01 0.77 0.22 -0.55 8.37 8.80 2k4zA2 LEU 91 HA 0.12 0.13 0.78 -0.75 4.35 4.62 2k4zA2 LEU 91 HB2 -0.03 -0.02 0.29 -0.04 1.64 1.84 2k4zA2 LEU 91 HB3 -0.01 0.03 0.12 -0.04 1.64 1.75 2k4zA2 LEU 91 HG -0.01 -0.02 -0.12 -0.04 1.64 1.44 2k4zA2 LEU 91 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.77 2k4zA2 LEU 91 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.72 2k4zA2 ASN 92 H 0.13 0.36 0.09 -0.55 8.53 8.56 2k4zA2 ASN 92 HA 0.07 0.41 0.99 -0.75 4.76 5.48 2k4zA2 ASN 92 HB2 0.16 -0.05 0.17 -0.04 2.88 3.12 2k4zA2 ASN 92 HB3 0.12 -0.02 0.02 -0.04 2.79 2.88 2k4zA2 ASN 92 HD21 0.14 0.13 -0.18 -0.04 7.03 7.07 2k4zA2 ASN 92 HD22 0.18 -0.06 -0.26 -0.04 7.74 7.57 2k4zA2 PRO 93 HA 0.05 0.11 0.33 -0.51 4.44 4.42 2k4zA2 PRO 93 HB2 0.04 0.03 0.06 -0.04 2.28 2.36 2k4zA2 PRO 93 HB3 0.03 0.01 0.15 -0.04 2.02 2.17 2k4zA2 PRO 93 HG2 0.03 0.03 0.11 -0.04 2.03 2.16 2k4zA2 PRO 93 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 2k4zA2 PRO 93 HD2 0.06 0.11 0.18 -0.04 3.68 3.99 2k4zA2 PRO 93 HD3 0.05 0.40 0.42 -0.04 3.65 4.47 2k4zA2 ARG 94 H 0.07 -0.05 -0.87 -0.55 8.46 7.06 2k4zA2 ARG 94 HA 0.05 0.22 0.90 -0.75 4.34 4.75 2k4zA2 ARG 94 HB2 0.06 -0.01 -0.04 -0.04 1.90 1.87 2k4zA2 ARG 94 HB3 0.05 0.00 0.09 -0.04 1.80 1.90 2k4zA2 ARG 94 HG2 0.06 -0.07 -0.25 -0.04 1.67 1.37 2k4zA2 ARG 94 HG3 0.06 0.01 -0.06 -0.04 1.67 1.63 2k4zA2 ARG 94 HD2 0.04 -0.03 0.00 -0.04 3.22 3.20 2k4zA2 ARG 94 HD3 0.05 0.25 -0.17 -0.04 3.22 3.30 2k4zA2 ASP 95 H 0.08 0.32 0.06 -0.55 8.40 8.31 2k4zA2 ASP 95 HA 0.06 0.29 0.85 -0.75 4.63 5.07 2k4zA2 ASP 95 HB2 0.11 0.01 0.07 -0.04 2.71 2.86 2k4zA2 ASP 95 HB3 0.13 0.01 0.22 -0.04 2.70 3.02 2k4zA2 PRO 96 HA 0.05 0.17 0.28 -0.51 4.44 4.42 2k4zA2 PRO 96 HB2 0.02 -0.01 0.01 -0.04 2.28 2.26 2k4zA2 PRO 96 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 2k4zA2 PRO 96 HG2 0.02 -0.00 -0.05 -0.04 2.03 1.96 2k4zA2 PRO 96 HG3 0.03 0.10 0.02 -0.04 2.03 2.14 2k4zA2 PRO 96 HD2 0.04 -0.01 0.10 -0.04 3.68 3.76 2k4zA2 PRO 96 HD3 0.04 0.28 0.28 -0.04 3.65 4.20 2k4zA2 THR 97 H 0.08 0.05 -0.66 -0.55 8.28 7.20 2k4zA2 THR 97 HA -0.01 0.02 0.46 -0.75 4.39 4.12 2k4zA2 THR 97 HB 0.16 0.08 0.17 -0.04 4.32 4.69 2k4zA2 THR 97 HG23 0.10 -0.03 -0.04 -0.04 1.22 1.21 2k4zA2 TYR 98 H 0.15 0.26 -0.15 -0.55 8.29 8.00 2k4zA2 TYR 98 HA 0.03 0.14 0.67 -0.75 4.56 4.65 2k4zA2 TYR 98 HB2 0.03 -0.03 0.07 -0.04 3.06 3.09 2k4zA2 TYR 98 HB3 0.02 -0.00 -0.03 -0.04 2.98 2.93 2k4zA2 TYR 98 HD2 0.03 -0.02 -0.10 -0.04 7.15 7.01 2k4zA2 TYR 98 HE2 0.02 -0.05 -0.05 -0.04 6.85 6.74 2k4zA2 ARG 99 H 0.08 0.19 -0.09 -0.55 8.46 8.09 2k4zA2 ARG 99 HA 0.07 0.22 0.89 -0.75 4.34 4.77 2k4zA2 ARG 99 HB2 0.05 -0.02 -0.22 -0.04 1.90 1.67 2k4zA2 ARG 99 HB3 0.03 0.00 0.06 -0.04 1.80 1.85 2k4zA2 ARG 99 HG2 0.03 -0.05 -0.06 -0.04 1.67 1.55 2k4zA2 ARG 99 HG3 0.03 0.01 -0.28 -0.04 1.67 1.39 2k4zA2 ARG 99 HD2 0.04 0.08 0.04 -0.04 3.22 3.34 2k4zA2 ARG 99 HD3 0.04 0.01 -0.06 -0.04 3.22 3.17 2k4zA2 PRO 100 HA 0.04 0.11 0.54 -0.51 4.44 4.62 2k4zA2 PRO 100 HB2 0.03 0.00 -0.11 -0.04 2.28 2.16 2k4zA2 PRO 100 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 2k4zA2 PRO 100 HG2 0.03 0.03 0.01 -0.04 2.03 2.06 2k4zA2 PRO 100 HG3 0.05 0.01 -0.03 -0.04 2.03 2.03 2k4zA2 PRO 100 HD2 0.05 0.10 0.16 -0.04 3.68 3.95 2k4zA2 PRO 100 HD3 0.08 0.21 -0.04 -0.04 3.65 3.85 2k4zA2 PRO 101 HA 0.02 0.06 0.46 -0.51 4.44 4.46 2k4zA2 PRO 101 HB2 0.01 0.01 0.06 -0.04 2.28 2.31 2k4zA2 PRO 101 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2k4zA2 PRO 101 HG2 0.01 -0.00 0.14 -0.04 2.03 2.14 2k4zA2 PRO 101 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 2k4zA2 PRO 101 HD2 0.03 0.04 0.22 -0.04 3.68 3.93 2k4zA2 PRO 101 HD3 0.02 0.20 0.22 -0.04 3.65 4.05 2k4zA2 SER 102 H 0.02 0.21 0.27 -0.55 8.46 8.41 2k4zA2 SER 102 HA 0.01 0.14 0.79 -0.75 4.49 4.68 2k4zA2 SER 102 HB2 0.02 0.14 0.03 -0.04 3.95 4.10 2k4zA2 SER 102 HB3 0.02 0.00 0.11 -0.04 3.93 4.01 2k4zA2 GLY 103 H 0.01 0.18 0.06 -0.55 8.43 8.13 2k4zA2 GLY 103 HA2 0.01 0.24 0.87 -0.51 4.01 4.62 2k4zA2 GLY 103 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 2k4zA2 GLY 104 H 0.01 0.10 -0.27 -0.55 8.43 7.73 2k4zA2 GLY 104 HA2 0.01 0.13 0.19 -0.51 4.01 3.83 2k4zA2 GLY 104 HA3 0.01 0.09 0.22 -0.51 4.01 3.82