============================================================================= 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 0.900 106.270 36.540 -12.565 -99.200 -91.000 HIS 6 0.900 111.110 30.094 -14.005 -99.200 -91.000 HIS 7 0.900 104.509 30.188 -8.939 -99.200 -91.000 HIS 8 0.900 111.531 27.040 -5.879 -99.200 -91.000 HIS 9 0.900 103.519 21.740 -3.854 -99.200 -91.000 HIS 10 0.900 105.473 19.946 -10.337 -99.200 -91.000 HIS 20 0.900 103.552 8.974 -4.527 -99.200 -91.000 PHE 23 1.000 93.046 1.560 0.641 -99.200 -91.000 TYR 61 0.840 98.322 -4.455 2.211 -99.200 -91.000 PHE 65 1.000 85.438 0.915 10.865 -99.200 -91.000 TYR 88 0.840 101.933 2.483 10.535 -99.200 -91.000 TYR 99 0.840 82.764 -7.167 -0.980 -99.200 -91.000 PHE 107 1.000 80.963 -12.314 0.225 -99.200 -91.000 HIS 108 0.900 89.330 -14.957 2.261 -99.200 -91.000 PHE 109 1.000 87.055 -6.624 3.027 -99.200 -91.000 PHE 111 1.000 94.486 -5.232 1.004 -99.200 -91.000 TYR 119 0.840 93.189 -11.454 -10.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4zA8 MET -20 HA 0.00 -0.04 0.17 -0.75 4.52 3.90 2k4zA8 MET -20 HB2 -0.00 -0.05 -0.02 -0.04 2.15 2.03 2k4zA8 MET -20 HB3 -0.01 -0.00 -0.11 -0.04 2.03 1.86 2k4zA8 MET -20 HG2 -0.00 0.02 0.02 -0.04 2.63 2.62 2k4zA8 MET -20 HG3 -0.00 0.01 0.02 -0.04 2.56 2.55 2k4zA8 MET -20 HE3 -0.01 0.01 -0.00 -0.04 2.10 2.06 2k4zA8 GLY -19 H 0.01 0.13 -0.02 -0.55 8.43 8.01 2k4zA8 GLY -19 HA2 0.02 0.13 0.59 -0.51 4.01 4.24 2k4zA8 GLY -19 HA3 0.03 0.02 0.33 -0.51 4.01 3.88 2k4zA8 SER -18 H 0.01 0.35 0.10 -0.55 8.46 8.38 2k4zA8 SER -18 HA -0.00 -0.03 0.31 -0.75 4.49 4.02 2k4zA8 SER -18 HB2 0.02 0.06 0.04 -0.04 3.95 4.03 2k4zA8 SER -18 HB3 0.04 -0.01 0.02 -0.04 3.93 3.94 2k4zA8 SER -17 H -0.06 0.10 -0.13 -0.55 8.46 7.83 2k4zA8 SER -17 HA -0.29 0.13 0.33 -0.75 4.49 3.90 2k4zA8 SER -17 HB2 -0.14 -0.03 0.02 -0.04 3.95 3.76 2k4zA8 SER -17 HB3 -0.20 0.02 0.01 -0.04 3.93 3.71 2k4zA8 HIS -16 H -0.04 0.01 -0.18 -0.55 8.41 7.66 2k4zA8 HIS -16 HA -0.27 0.08 0.64 -0.75 4.63 4.32 2k4zA8 HIS -16 HB2 -0.13 -0.04 0.12 -0.04 3.26 3.17 2k4zA8 HIS -16 HB3 -0.22 0.06 -0.00 -0.04 3.20 2.99 2k4zA8 HIS -16 HD2 -0.07 -0.06 0.01 -0.04 6.97 6.80 2k4zA8 HIS -16 HE1 -0.03 0.00 -0.02 -0.04 7.75 7.66 2k4zA8 HIS -15 H -0.30 0.15 0.18 -0.55 8.41 7.91 2k4zA8 HIS -15 HA -0.14 0.12 0.35 -0.75 4.63 4.20 2k4zA8 HIS -15 HB2 -0.17 -0.07 0.08 -0.04 3.26 3.08 2k4zA8 HIS -15 HB3 -0.13 0.01 -0.02 -0.04 3.20 3.01 2k4zA8 HIS -15 HD2 -0.04 -0.01 -0.00 -0.04 6.97 6.88 2k4zA8 HIS -15 HE1 -0.06 -0.10 0.06 -0.04 7.75 7.62 2k4zA8 HIS -14 H 0.02 0.24 0.18 -0.55 8.41 8.30 2k4zA8 HIS -14 HA -0.14 0.13 0.90 -0.75 4.63 4.76 2k4zA8 HIS -14 HB2 0.02 0.03 0.08 -0.04 3.26 3.34 2k4zA8 HIS -14 HB3 0.02 -0.02 0.06 -0.04 3.20 3.21 2k4zA8 HIS -14 HD2 0.00 -0.04 0.02 -0.04 6.97 6.90 2k4zA8 HIS -14 HE1 -0.00 -0.04 -0.05 -0.04 7.75 7.62 2k4zA8 HIS -13 H -0.00 0.13 0.13 -0.55 8.41 8.12 2k4zA8 HIS -13 HA -0.01 0.13 0.43 -0.75 4.63 4.43 2k4zA8 HIS -13 HB2 0.05 -0.02 0.09 -0.04 3.26 3.34 2k4zA8 HIS -13 HB3 0.01 0.02 0.04 -0.04 3.20 3.23 2k4zA8 HIS -13 HD2 0.04 -0.00 0.03 -0.04 6.97 7.00 2k4zA8 HIS -13 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 2k4zA8 HIS -12 H 0.18 0.01 -0.04 -0.55 8.41 8.02 2k4zA8 HIS -12 HA -0.07 0.17 0.88 -0.75 4.63 4.86 2k4zA8 HIS -12 HB2 0.03 -0.03 0.01 -0.04 3.26 3.23 2k4zA8 HIS -12 HB3 0.02 -0.04 0.04 -0.04 3.20 3.18 2k4zA8 HIS -12 HD2 0.02 -0.03 -0.34 -0.04 6.97 6.57 2k4zA8 HIS -12 HE1 0.03 -0.09 0.10 -0.04 7.75 7.74 2k4zA8 HIS -11 H -0.48 0.15 0.11 -0.55 8.41 7.64 2k4zA8 HIS -11 HA -0.00 0.03 0.42 -0.75 4.63 4.33 2k4zA8 HIS -11 HB2 -0.18 -0.00 0.16 -0.04 3.26 3.20 2k4zA8 HIS -11 HB3 -0.05 0.03 -0.03 -0.04 3.20 3.11 2k4zA8 HIS -11 HD2 0.01 0.01 -0.01 -0.04 6.97 6.93 2k4zA8 HIS -11 HE1 -0.02 -0.01 0.03 -0.04 7.75 7.70 2k4zA8 SER -10 H 0.11 0.13 0.22 -0.55 8.46 8.37 2k4zA8 SER -10 HA 0.12 0.12 0.65 -0.75 4.49 4.64 2k4zA8 SER -10 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 2k4zA8 SER -10 HB3 -0.01 -0.02 0.02 -0.04 3.93 3.89 2k4zA8 SER -9 H 0.07 0.31 0.18 -0.55 8.46 8.48 2k4zA8 SER -9 HA 0.03 0.10 0.57 -0.75 4.49 4.44 2k4zA8 SER -9 HB2 0.03 0.10 -0.25 -0.04 3.95 3.79 2k4zA8 SER -9 HB3 0.04 0.19 -0.13 -0.04 3.93 3.99 2k4zA8 GLY -8 H 0.02 0.17 0.10 -0.55 8.43 8.18 2k4zA8 GLY -8 HA2 0.02 0.13 0.56 -0.51 4.01 4.21 2k4zA8 GLY -8 HA3 0.01 0.03 0.31 -0.51 4.01 3.85 2k4zA8 LEU -7 H 0.02 0.02 -0.29 -0.55 8.37 7.57 2k4zA8 LEU -7 HA 0.02 0.10 0.69 -0.75 4.35 4.41 2k4zA8 LEU -7 HB2 0.02 0.01 0.09 -0.04 1.64 1.72 2k4zA8 LEU -7 HB3 0.02 0.06 -0.03 -0.04 1.64 1.65 2k4zA8 LEU -7 HG 0.01 -0.11 -0.05 -0.04 1.64 1.46 2k4zA8 LEU -7 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2k4zA8 LEU -7 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 2k4zA8 VAL -6 H 0.03 0.17 0.09 -0.55 8.24 7.98 2k4zA8 VAL -6 HA 0.04 0.02 0.36 -0.75 4.13 3.79 2k4zA8 VAL -6 HB 0.05 0.18 -0.06 -0.04 2.12 2.25 2k4zA8 VAL -6 HG13 0.03 -0.01 0.03 -0.04 0.97 0.98 2k4zA8 VAL -6 HG23 0.04 -0.02 -0.31 -0.04 0.95 0.62 2k4zA8 PRO -5 HA 0.13 0.12 0.35 -0.51 4.44 4.53 2k4zA8 PRO -5 HB2 0.03 -0.03 -0.02 -0.04 2.28 2.22 2k4zA8 PRO -5 HB3 0.06 0.01 0.10 -0.04 2.02 2.15 2k4zA8 PRO -5 HG2 0.02 -0.01 0.05 -0.04 2.03 2.05 2k4zA8 PRO -5 HG3 0.04 0.20 0.04 -0.04 2.03 2.26 2k4zA8 PRO -5 HD2 0.03 0.06 0.16 -0.04 3.68 3.89 2k4zA8 PRO -5 HD3 0.03 0.12 -0.01 -0.04 3.65 3.75 2k4zA8 ARG -4 H 0.06 0.15 -0.28 -0.55 8.46 7.84 2k4zA8 ARG -4 HA 0.13 0.14 0.69 -0.75 4.34 4.55 2k4zA8 ARG -4 HB2 0.05 -0.04 0.05 -0.04 1.90 1.92 2k4zA8 ARG -4 HB3 0.03 0.08 -0.03 -0.04 1.80 1.84 2k4zA8 ARG -4 HG2 0.01 0.02 -0.04 -0.04 1.67 1.61 2k4zA8 ARG -4 HG3 0.02 -0.05 -0.01 -0.04 1.67 1.60 2k4zA8 ARG -4 HD2 0.03 0.02 -0.15 -0.04 3.22 3.08 2k4zA8 ARG -4 HD3 0.03 -0.01 -0.15 -0.04 3.22 3.04 2k4zA8 GLY -3 H 0.08 0.14 0.12 -0.55 8.43 8.23 2k4zA8 GLY -3 HA2 0.07 -0.03 0.34 -0.51 4.01 3.88 2k4zA8 GLY -3 HA3 0.06 0.22 0.79 -0.51 4.01 4.58 2k4zA8 SER -2 H 0.09 0.02 -0.12 -0.55 8.46 7.91 2k4zA8 SER -2 HA 0.06 0.16 0.23 -0.75 4.49 4.19 2k4zA8 SER -2 HB2 0.07 -0.06 0.14 -0.04 3.95 4.06 2k4zA8 SER -2 HB3 0.05 0.04 0.09 -0.04 3.93 4.08 2k4zA8 HIS -1 H 0.11 0.55 -0.50 -0.55 8.41 8.03 2k4zA8 HIS -1 HA 0.03 0.17 0.66 -0.75 4.63 4.74 2k4zA8 HIS -1 HB2 0.03 0.08 -0.31 -0.04 3.26 3.02 2k4zA8 HIS -1 HB3 0.03 -0.15 -0.05 -0.04 3.20 2.99 2k4zA8 HIS -1 HD2 0.03 -0.05 -0.16 -0.04 6.97 6.74 2k4zA8 HIS -1 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 2k4zA8 MET 0 H 0.15 0.04 0.03 -0.55 8.47 8.14 2k4zA8 MET 0 HA -0.00 -0.01 0.44 -0.75 4.52 4.20 2k4zA8 MET 0 HB2 0.11 0.01 0.06 -0.04 2.15 2.29 2k4zA8 MET 0 HB3 0.08 0.01 0.15 -0.04 2.03 2.23 2k4zA8 MET 0 HG2 0.07 -0.01 -0.08 -0.04 2.63 2.57 2k4zA8 MET 0 HG3 0.09 -0.02 -0.31 -0.04 2.56 2.28 2k4zA8 MET 0 HE3 0.14 0.05 -0.14 -0.04 2.10 2.11 2k4zA8 MET 1 H 0.01 0.12 0.25 -0.55 8.47 8.30 2k4zA8 MET 1 HA 0.06 0.18 0.88 -0.75 4.52 4.89 2k4zA8 MET 1 HB2 -0.02 0.00 0.16 -0.04 2.15 2.26 2k4zA8 MET 1 HB3 0.01 -0.03 -0.03 -0.04 2.03 1.94 2k4zA8 MET 1 HG2 0.02 0.03 -0.10 -0.04 2.63 2.53 2k4zA8 MET 1 HG3 -0.01 0.13 -0.45 -0.04 2.56 2.19 2k4zA8 MET 1 HE3 -0.00 -0.02 -0.06 -0.04 2.10 1.98 2k4zA8 PHE 2 H 0.18 0.22 0.01 -0.55 8.34 8.20 2k4zA8 PHE 2 HA 0.04 0.37 1.14 -0.75 4.62 5.41 2k4zA8 PHE 2 HB2 0.04 -0.02 -0.00 -0.04 3.15 3.13 2k4zA8 PHE 2 HB3 0.03 -0.04 0.14 -0.04 3.06 3.15 2k4zA8 PHE 2 HD2 0.06 -0.01 -0.09 -0.04 7.28 7.20 2k4zA8 PHE 2 HE2 0.13 -0.02 -0.17 -0.04 7.38 7.28 2k4zA8 PHE 2 HZ 0.21 -0.02 -0.17 -0.04 7.32 7.29 2k4zA8 LYS 3 H -0.28 0.61 0.24 -0.55 8.42 8.44 2k4zA8 LYS 3 HA -0.03 0.11 0.92 -0.75 4.32 4.57 2k4zA8 LYS 3 HB2 -0.04 0.01 -0.09 -0.04 1.87 1.71 2k4zA8 LYS 3 HB3 -0.09 -0.02 0.07 -0.04 1.79 1.71 2k4zA8 LYS 3 HG2 -0.03 0.09 -0.07 -0.04 1.46 1.41 2k4zA8 LYS 3 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 2k4zA8 LYS 3 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.60 2k4zA8 LYS 3 HD3 -0.03 -0.02 -0.07 -0.04 1.68 1.52 2k4zA8 LYS 3 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 2k4zA8 LYS 3 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 2k4zA8 LEU 4 H -0.02 0.14 0.23 -0.55 8.37 8.17 2k4zA8 LEU 4 HA -0.10 0.27 1.10 -0.75 4.35 4.87 2k4zA8 LEU 4 HB2 0.04 -0.04 0.08 -0.04 1.64 1.68 2k4zA8 LEU 4 HB3 0.04 -0.07 0.05 -0.04 1.64 1.61 2k4zA8 LEU 4 HG 0.03 0.04 -0.13 -0.04 1.64 1.55 2k4zA8 LEU 4 HD13 0.21 -0.03 -0.14 -0.04 0.93 0.93 2k4zA8 LEU 4 HD23 0.12 -0.01 -0.17 -0.04 0.89 0.79 2k4zA8 THR 5 H -0.01 0.57 0.39 -0.55 8.28 8.68 2k4zA8 THR 5 HA -0.01 0.23 0.66 -0.75 4.39 4.52 2k4zA8 THR 5 HB -0.00 0.01 0.22 -0.04 4.32 4.50 2k4zA8 THR 5 HG23 -0.03 0.08 0.07 -0.04 1.22 1.29 2k4zA8 PRO 6 HA 0.02 0.14 0.42 -0.51 4.44 4.52 2k4zA8 PRO 6 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 2k4zA8 PRO 6 HB3 0.01 0.09 0.14 -0.04 2.02 2.22 2k4zA8 PRO 6 HG2 0.00 0.07 0.11 -0.04 2.03 2.18 2k4zA8 PRO 6 HG3 0.01 0.10 0.13 -0.04 2.03 2.23 2k4zA8 PRO 6 HD2 0.00 0.08 0.25 -0.04 3.68 3.97 2k4zA8 PRO 6 HD3 0.00 0.21 0.29 -0.04 3.65 4.11 2k4zA8 ALA 7 H 0.04 0.05 -0.39 -0.55 8.40 7.55 2k4zA8 ALA 7 HA 0.09 0.20 0.69 -0.75 4.34 4.57 2k4zA8 ALA 7 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 2k4zA8 ALA 8 H 0.14 0.05 0.01 -0.55 8.40 8.05 2k4zA8 ALA 8 HA 0.13 0.08 0.30 -0.75 4.34 4.09 2k4zA8 ALA 8 HB3 0.17 -0.02 0.07 -0.04 1.41 1.59 2k4zA8 ALA 9 H 0.06 0.73 -0.11 -0.55 8.40 8.54 2k4zA8 ALA 9 HA 0.05 0.01 0.28 -0.75 4.34 3.94 2k4zA8 ALA 9 HB3 0.04 0.01 -0.06 -0.04 1.41 1.36 2k4zA8 GLU 10 H 0.04 0.22 -0.49 -0.55 8.60 7.82 2k4zA8 GLU 10 HA 0.02 0.06 0.40 -0.75 4.29 4.01 2k4zA8 GLU 10 HB2 0.03 0.11 0.16 -0.04 2.09 2.35 2k4zA8 GLU 10 HB3 0.03 0.09 0.15 -0.04 1.99 2.22 2k4zA8 GLU 10 HG2 0.01 -0.03 -0.09 -0.04 2.34 2.19 2k4zA8 GLU 10 HG3 0.01 -0.03 0.07 -0.04 2.34 2.34 2k4zA8 GLN 11 H -0.01 0.54 -0.19 -0.55 8.47 8.28 2k4zA8 GLN 11 HA -0.09 0.04 0.41 -0.75 4.36 3.97 2k4zA8 GLN 11 HB2 -0.35 0.07 0.08 -0.04 2.15 1.92 2k4zA8 GLN 11 HB3 -0.32 0.06 0.12 -0.04 2.02 1.84 2k4zA8 GLN 11 HG2 -1.04 -0.03 -0.07 -0.04 2.40 1.21 2k4zA8 GLN 11 HG3 -0.25 -0.01 -0.19 -0.04 2.39 1.90 2k4zA8 GLN 11 HE21 -0.12 -0.05 0.09 -0.04 6.97 6.86 2k4zA8 GLN 11 HE22 -0.11 0.02 0.01 -0.04 7.69 7.56 2k4zA8 VAL 12 H -0.01 0.54 -0.17 -0.55 8.24 8.06 2k4zA8 VAL 12 HA 0.04 0.05 0.44 -0.75 4.13 3.92 2k4zA8 VAL 12 HB 0.04 0.08 0.04 -0.04 2.12 2.23 2k4zA8 VAL 12 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.87 2k4zA8 VAL 12 HG23 -0.01 0.06 -0.02 -0.04 0.95 0.94 2k4zA8 LEU 13 H 0.03 0.52 -0.21 -0.55 8.37 8.17 2k4zA8 LEU 13 HA 0.05 0.02 0.38 -0.75 4.35 4.05 2k4zA8 LEU 13 HB2 0.03 0.06 0.04 -0.04 1.64 1.73 2k4zA8 LEU 13 HB3 0.02 0.04 0.17 -0.04 1.64 1.83 2k4zA8 LEU 13 HG 0.01 -0.04 -0.16 -0.04 1.64 1.42 2k4zA8 LEU 13 HD13 0.03 0.05 0.07 -0.04 0.93 1.04 2k4zA8 LEU 13 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.85 2k4zA8 LYS 14 H 0.00 0.64 -0.26 -0.55 8.42 8.25 2k4zA8 LYS 14 HA -0.01 0.02 0.42 -0.75 4.32 4.00 2k4zA8 LYS 14 HB2 -0.01 0.11 0.13 -0.04 1.87 2.06 2k4zA8 LYS 14 HB3 -0.02 0.09 0.11 -0.04 1.79 1.93 2k4zA8 LYS 14 HG2 -0.02 -0.02 -0.09 -0.04 1.46 1.29 2k4zA8 LYS 14 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 2k4zA8 LYS 14 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 2k4zA8 LYS 14 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 2k4zA8 LYS 14 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 2k4zA8 LYS 14 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2k4zA8 ALA 15 H 0.00 0.40 -0.29 -0.55 8.40 7.96 2k4zA8 ALA 15 HA -0.02 0.04 0.47 -0.75 4.34 4.08 2k4zA8 ALA 15 HB3 0.03 0.05 0.11 -0.04 1.41 1.55 2k4zA8 ALA 16 H 0.01 0.49 -0.23 -0.55 8.40 8.12 2k4zA8 ALA 16 HA -0.17 -0.15 0.47 -0.75 4.34 3.74 2k4zA8 ALA 16 HB3 -0.02 0.05 0.02 -0.04 1.41 1.42 2k4zA8 LYS 17 H -0.02 0.57 -0.13 -0.55 8.42 8.29 2k4zA8 LYS 17 HA -0.02 0.02 0.36 -0.75 4.32 3.92 2k4zA8 LYS 17 HB2 -0.01 0.07 0.11 -0.04 1.87 2.01 2k4zA8 LYS 17 HB3 -0.01 0.12 0.16 -0.04 1.79 2.02 2k4zA8 LYS 17 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.37 2k4zA8 LYS 17 HG3 -0.01 -0.03 0.07 -0.04 1.46 1.46 2k4zA8 LYS 17 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 2k4zA8 LYS 17 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.63 2k4zA8 LYS 17 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 2k4zA8 LYS 17 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 2k4zA8 GLN 18 H -0.03 0.31 -0.60 -0.55 8.47 7.60 2k4zA8 GLN 18 HA -0.02 0.05 0.45 -0.75 4.36 4.08 2k4zA8 GLN 18 HB2 -0.05 0.12 0.12 -0.04 2.15 2.30 2k4zA8 GLN 18 HB3 -0.03 -0.05 0.10 -0.04 2.02 2.00 2k4zA8 GLN 18 HG2 -0.02 -0.05 0.06 -0.04 2.40 2.35 2k4zA8 GLN 18 HG3 -0.02 0.33 0.16 -0.04 2.39 2.82 2k4zA8 GLN 18 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.91 2k4zA8 GLN 18 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 2k4zA8 GLY 19 H -0.05 0.54 -0.48 -0.55 8.43 7.89 2k4zA8 GLY 19 HA2 -0.05 0.04 0.28 -0.51 4.01 3.77 2k4zA8 GLY 19 HA3 -0.04 0.18 0.69 -0.51 4.01 4.33 2k4zA8 GLY 20 H -0.07 0.13 -0.24 -0.55 8.43 7.70 2k4zA8 GLY 20 HA2 -0.07 0.13 0.40 -0.51 4.01 3.96 2k4zA8 GLY 20 HA3 -0.09 0.04 0.28 -0.51 4.01 3.73 2k4zA8 THR 21 H -0.20 0.18 0.05 -0.55 8.28 7.76 2k4zA8 THR 21 HA -0.27 0.25 0.80 -0.75 4.39 4.42 2k4zA8 THR 21 HB -1.41 -0.03 0.12 -0.04 4.32 2.96 2k4zA8 THR 21 HG23 -0.37 0.01 -0.12 -0.04 1.22 0.69 2k4zA8 GLU 22 H -0.14 0.19 -0.43 -0.55 8.60 7.68 2k4zA8 GLU 22 HA -0.09 0.11 0.44 -0.75 4.29 4.00 2k4zA8 GLU 22 HB2 -0.07 0.37 0.10 -0.04 2.09 2.45 2k4zA8 GLU 22 HB3 -0.05 0.03 0.10 -0.04 1.99 2.03 2k4zA8 GLU 22 HG2 -0.02 -0.01 0.14 -0.04 2.34 2.41 2k4zA8 GLU 22 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.21 2k4zA8 GLY 23 H -0.11 0.22 -0.98 -0.55 8.43 7.01 2k4zA8 GLY 23 HA2 -0.02 0.17 0.68 -0.51 4.01 4.32 2k4zA8 GLY 23 HA3 -0.04 0.01 0.24 -0.51 4.01 3.72 2k4zA8 MET 24 H -0.04 0.33 0.15 -0.55 8.47 8.36 2k4zA8 MET 24 HA 0.03 0.13 0.81 -0.75 4.52 4.74 2k4zA8 MET 24 HB2 0.01 0.01 -0.02 -0.04 2.15 2.11 2k4zA8 MET 24 HB3 0.10 0.09 0.05 -0.04 2.03 2.22 2k4zA8 MET 24 HG2 0.01 0.03 -0.14 -0.04 2.63 2.49 2k4zA8 MET 24 HG3 -0.03 -0.11 -0.61 -0.04 2.56 1.77 2k4zA8 MET 24 HE3 0.06 -0.02 -0.30 -0.04 2.10 1.80 2k4zA8 CYS 25 H 0.09 0.58 0.33 -0.55 8.50 8.95 2k4zA8 CYS 25 HA 0.12 0.22 1.02 -0.75 4.58 5.18 2k4zA8 CYS 25 HB2 0.04 -0.02 -0.07 -0.04 2.97 2.88 2k4zA8 CYS 25 HB3 0.03 -0.04 -0.06 -0.04 2.97 2.86 2k4zA8 LEU 26 H 0.03 0.34 0.25 -0.55 8.37 8.45 2k4zA8 LEU 26 HA -0.42 0.08 0.59 -0.75 4.35 3.85 2k4zA8 LEU 26 HB2 -0.33 0.01 0.04 -0.04 1.64 1.32 2k4zA8 LEU 26 HB3 -0.16 -0.01 0.07 -0.04 1.64 1.51 2k4zA8 LEU 26 HG -0.30 0.00 -0.31 -0.04 1.64 0.99 2k4zA8 LEU 26 HD13 -0.82 0.04 -0.25 -0.04 0.93 -0.15 2k4zA8 LEU 26 HD23 -0.19 -0.01 -0.16 -0.04 0.89 0.48 2k4zA8 ARG 27 H -0.22 0.83 0.51 -0.55 8.46 9.03 2k4zA8 ARG 27 HA -0.13 0.31 1.13 -0.75 4.34 4.89 2k4zA8 ARG 27 HB2 -0.07 -0.03 -0.06 -0.04 1.90 1.70 2k4zA8 ARG 27 HB3 -0.10 -0.01 0.06 -0.04 1.80 1.71 2k4zA8 ARG 27 HG2 -0.12 -0.00 -0.07 -0.04 1.67 1.44 2k4zA8 ARG 27 HG3 -0.07 0.08 0.06 -0.04 1.67 1.70 2k4zA8 ARG 27 HD2 -0.03 0.02 -0.06 -0.04 3.22 3.11 2k4zA8 ARG 27 HD3 -0.06 -0.02 -0.05 -0.04 3.22 3.05 2k4zA8 LEU 28 H -0.18 0.34 0.24 -0.55 8.37 8.22 2k4zA8 LEU 28 HA -0.20 0.26 1.04 -0.75 4.35 4.70 2k4zA8 LEU 28 HB2 -0.25 -0.05 0.04 -0.04 1.64 1.34 2k4zA8 LEU 28 HB3 -0.21 0.06 -0.08 -0.04 1.64 1.37 2k4zA8 LEU 28 HG -0.32 -0.02 -0.18 -0.04 1.64 1.08 2k4zA8 LEU 28 HD13 -0.78 0.00 -0.14 -0.04 0.93 -0.03 2k4zA8 LEU 28 HD23 -0.21 0.02 -0.27 -0.04 0.89 0.39 2k4zA8 ALA 29 H -0.21 0.79 0.39 -0.55 8.40 8.82 2k4zA8 ALA 29 HA -0.72 0.09 0.97 -0.75 4.34 3.92 2k4zA8 ALA 29 HB3 -0.35 -0.00 0.05 -0.04 1.41 1.06 2k4zA8 ALA 30 H -0.46 0.14 0.19 -0.55 8.40 7.73 2k4zA8 ALA 30 HA -0.24 0.46 1.09 -0.75 4.34 4.90 2k4zA8 ALA 30 HB3 -0.08 -0.00 -0.05 -0.04 1.41 1.24 2k4zA8 GLY 31 H -0.15 0.55 0.34 -0.55 8.43 8.63 2k4zA8 GLY 31 HA2 0.01 0.21 0.78 -0.51 4.01 4.50 2k4zA8 GLY 31 HA3 -0.02 0.01 0.34 -0.51 4.01 3.83 2k4zA8 ARG 32 H -0.01 0.20 0.12 -0.55 8.46 8.22 2k4zA8 ARG 32 HA -0.03 0.19 1.08 -0.75 4.34 4.82 2k4zA8 ARG 32 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.94 2k4zA8 ARG 32 HB3 -0.01 0.06 -0.06 -0.04 1.80 1.75 2k4zA8 ARG 32 HG2 -0.02 0.08 -0.04 -0.04 1.67 1.65 2k4zA8 ARG 32 HG3 -0.03 -0.05 -0.29 -0.04 1.67 1.26 2k4zA8 ARG 32 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.08 2k4zA8 ARG 32 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.13 2k4zA8 ASN 33 H -0.00 0.48 0.20 -0.55 8.53 8.65 2k4zA8 ASN 33 HA 0.01 0.16 0.84 -0.75 4.76 5.01 2k4zA8 ASN 33 HB2 0.02 -0.00 -0.01 -0.04 2.88 2.84 2k4zA8 ASN 33 HB3 0.02 -0.09 0.22 -0.04 2.79 2.90 2k4zA8 ASN 33 HD21 0.03 0.03 -0.05 -0.04 7.03 7.00 2k4zA8 ASN 33 HD22 0.03 0.03 -0.02 -0.04 7.74 7.73 2k4zA8 PRO 34 HA 0.01 0.08 0.18 -0.51 4.44 4.19 2k4zA8 PRO 34 HB2 0.01 -0.10 0.16 -0.04 2.28 2.30 2k4zA8 PRO 34 HB3 0.01 0.06 0.07 -0.04 2.02 2.11 2k4zA8 PRO 34 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2k4zA8 PRO 34 HG3 0.00 0.07 0.12 -0.04 2.03 2.18 2k4zA8 PRO 34 HD2 0.01 0.04 0.22 -0.04 3.68 3.90 2k4zA8 PRO 34 HD3 0.00 0.43 0.37 -0.04 3.65 4.42 2k4zA8 ASP 35 H 0.01 0.06 -0.04 -0.55 8.40 7.89 2k4zA8 ASP 35 HA 0.01 0.25 0.85 -0.75 4.63 4.99 2k4zA8 ASP 35 HB2 0.01 0.03 0.15 -0.04 2.71 2.87 2k4zA8 ASP 35 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.63 2k4zA8 GLY 36 H 0.02 0.15 -0.39 -0.55 8.43 7.67 2k4zA8 GLY 36 HA2 0.03 0.15 0.67 -0.51 4.01 4.34 2k4zA8 GLY 36 HA3 0.03 -0.08 0.29 -0.51 4.01 3.74 2k4zA8 SER 37 H 0.03 0.28 0.21 -0.55 8.46 8.43 2k4zA8 SER 37 HA 0.04 0.12 0.37 -0.75 4.49 4.27 2k4zA8 SER 37 HB2 0.06 0.05 -0.50 -0.04 3.95 3.52 2k4zA8 SER 37 HB3 0.10 0.09 0.04 -0.04 3.93 4.12 2k4zA8 ILE 38 H 0.10 0.16 0.14 -0.55 8.25 8.10 2k4zA8 ILE 38 HA -0.05 0.12 0.90 -0.75 4.18 4.40 2k4zA8 ILE 38 HB 0.07 -0.03 0.07 -0.04 1.89 1.95 2k4zA8 ILE 38 HG12 -0.03 0.02 0.01 -0.04 1.49 1.45 2k4zA8 ILE 38 HG13 0.04 -0.07 -0.00 -0.04 1.21 1.15 2k4zA8 ILE 38 HG23 -0.44 0.06 -0.06 -0.04 0.93 0.45 2k4zA8 ILE 38 HD13 0.02 0.05 0.01 -0.04 0.88 0.91 2k4zA8 ASP 39 H -0.13 0.76 0.16 -0.55 8.40 8.65 2k4zA8 ASP 39 HA 0.02 0.14 0.56 -0.75 4.63 4.60 2k4zA8 ASP 39 HB2 -0.02 0.00 -0.20 -0.04 2.71 2.45 2k4zA8 ASP 39 HB3 -0.07 -0.21 0.08 -0.04 2.70 2.46 2k4zA8 TYR 40 H 0.16 0.26 0.14 -0.55 8.29 8.31 2k4zA8 TYR 40 HA -0.16 0.23 0.83 -0.75 4.56 4.70 2k4zA8 TYR 40 HB2 -0.16 0.01 0.15 -0.04 3.06 3.02 2k4zA8 TYR 40 HB3 -0.25 -0.03 -0.07 -0.04 2.98 2.59 2k4zA8 TYR 40 HD2 -0.37 0.08 -0.09 -0.04 7.15 6.73 2k4zA8 TYR 40 HE2 -0.20 -0.02 -0.07 -0.04 6.85 6.52 2k4zA8 ARG 41 H -0.09 0.75 0.22 -0.55 8.46 8.79 2k4zA8 ARG 41 HA 0.00 0.17 0.97 -0.75 4.34 4.73 2k4zA8 ARG 41 HB2 -0.12 -0.07 0.13 -0.04 1.90 1.80 2k4zA8 ARG 41 HB3 -0.06 0.02 -0.02 -0.04 1.80 1.70 2k4zA8 ARG 41 HG2 -0.01 0.07 -0.28 -0.04 1.67 1.41 2k4zA8 ARG 41 HG3 -0.06 0.02 -0.39 -0.04 1.67 1.20 2k4zA8 ARG 41 HD2 -0.03 0.02 -0.10 -0.04 3.22 3.07 2k4zA8 ARG 41 HD3 -0.03 -0.01 -0.15 -0.04 3.22 2.98 2k4zA8 MET 42 H -0.02 0.24 0.06 -0.55 8.47 8.20 2k4zA8 MET 42 HA -0.14 0.17 0.93 -0.75 4.52 4.73 2k4zA8 MET 42 HB2 -0.15 0.00 0.10 -0.04 2.15 2.07 2k4zA8 MET 42 HB3 -0.19 -0.00 -0.06 -0.04 2.03 1.74 2k4zA8 MET 42 HG2 0.02 0.02 -0.23 -0.04 2.63 2.40 2k4zA8 MET 42 HG3 0.12 0.02 -0.21 -0.04 2.56 2.46 2k4zA8 MET 42 HE3 -0.45 0.00 -0.06 -0.04 2.10 1.56 2k4zA8 GLY 43 H -0.19 0.59 0.30 -0.55 8.43 8.58 2k4zA8 GLY 43 HA2 -0.15 0.11 0.67 -0.51 4.01 4.12 2k4zA8 GLY 43 HA3 -0.08 0.05 0.27 -0.51 4.01 3.75 2k4zA8 PHE 44 H 0.14 0.14 0.16 -0.55 8.34 8.23 2k4zA8 PHE 44 HA -0.04 0.14 0.85 -0.75 4.62 4.81 2k4zA8 PHE 44 HB2 -0.03 -0.02 0.10 -0.04 3.15 3.16 2k4zA8 PHE 44 HB3 -0.03 0.04 -0.07 -0.04 3.06 2.96 2k4zA8 PHE 44 HD2 -0.03 0.01 -0.20 -0.04 7.28 7.01 2k4zA8 PHE 44 HE2 -0.03 0.01 -0.07 -0.04 7.38 7.24 2k4zA8 PHE 44 HZ -0.04 0.03 -0.08 -0.04 7.32 7.19 2k4zA8 ASP 45 H 0.08 0.88 0.42 -0.55 8.40 9.22 2k4zA8 ASP 45 HA 0.04 0.14 0.74 -0.75 4.63 4.79 2k4zA8 ASP 45 HB2 -0.02 0.04 -0.28 -0.04 2.71 2.40 2k4zA8 ASP 45 HB3 -0.02 0.04 -0.02 -0.04 2.70 2.66 2k4zA8 ASP 46 H 0.01 0.14 0.16 -0.55 8.40 8.16 2k4zA8 ASP 46 HA 0.02 0.16 0.88 -0.75 4.63 4.93 2k4zA8 ASP 46 HB2 0.01 0.04 0.06 -0.04 2.71 2.78 2k4zA8 ASP 46 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 2k4zA8 LEU 47 H 0.01 0.17 0.12 -0.55 8.37 8.13 2k4zA8 LEU 47 HA 0.00 0.06 0.33 -0.75 4.35 3.98 2k4zA8 LEU 47 HB2 0.01 0.02 0.04 -0.04 1.64 1.67 2k4zA8 LEU 47 HB3 0.01 0.01 0.12 -0.04 1.64 1.74 2k4zA8 LEU 47 HG 0.00 0.00 -0.12 -0.04 1.64 1.49 2k4zA8 LEU 47 HD13 0.01 0.01 -0.10 -0.04 0.93 0.80 2k4zA8 LEU 47 HD23 0.01 -0.01 -0.43 -0.04 0.89 0.42 2k4zA8 THR 48 H 0.00 0.21 0.24 -0.55 8.28 8.18 2k4zA8 THR 48 HA 0.00 0.18 0.83 -0.75 4.39 4.65 2k4zA8 THR 48 HB 0.01 -0.11 0.11 -0.04 4.32 4.29 2k4zA8 THR 48 HG23 0.01 0.02 -0.11 -0.04 1.22 1.09 2k4zA8 GLU 49 H 0.00 0.20 0.05 -0.55 8.60 8.31 2k4zA8 GLU 49 HA 0.00 0.14 0.46 -0.75 4.29 4.14 2k4zA8 GLU 49 HB2 0.00 -0.01 0.21 -0.04 2.09 2.25 2k4zA8 GLU 49 HB3 0.00 0.04 0.12 -0.04 1.99 2.11 2k4zA8 GLU 49 HG2 0.00 0.03 -0.07 -0.04 2.34 2.26 2k4zA8 GLU 49 HG3 0.00 0.01 0.03 -0.04 2.34 2.35 2k4zA8 ASP 50 H 0.01 0.46 0.19 -0.55 8.40 8.51 2k4zA8 ASP 50 HA 0.00 0.12 0.43 -0.75 4.63 4.43 2k4zA8 ASP 50 HB2 0.00 0.11 -0.16 -0.04 2.71 2.63 2k4zA8 ASP 50 HB3 0.01 -0.09 -0.08 -0.04 2.70 2.50 2k4zA8 ASP 51 H 0.01 0.14 0.13 -0.55 8.40 8.13 2k4zA8 ASP 51 HA 0.02 -0.07 0.38 -0.75 4.63 4.20 2k4zA8 ASP 51 HB2 0.00 0.11 -0.01 -0.04 2.71 2.78 2k4zA8 ASP 51 HB3 0.00 -0.07 -0.38 -0.04 2.70 2.21 2k4zA8 ILE 52 H 0.02 0.63 0.07 -0.55 8.25 8.41 2k4zA8 ILE 52 HA 0.01 0.10 0.64 -0.75 4.18 4.18 2k4zA8 ILE 52 HB 0.02 0.05 0.19 -0.04 1.89 2.11 2k4zA8 ILE 52 HG12 0.02 0.03 0.05 -0.04 1.49 1.56 2k4zA8 ILE 52 HG13 0.02 -0.03 0.18 -0.04 1.21 1.34 2k4zA8 ILE 52 HG23 0.03 0.00 -0.14 -0.04 0.93 0.79 2k4zA8 ILE 52 HD13 0.04 -0.01 0.05 -0.04 0.88 0.91 2k4zA8 ARG 53 H 0.01 0.16 0.17 -0.55 8.46 8.25 2k4zA8 ARG 53 HA 0.00 0.18 0.67 -0.75 4.34 4.44 2k4zA8 ARG 53 HB2 0.01 0.01 0.04 -0.04 1.90 1.92 2k4zA8 ARG 53 HB3 0.01 -0.02 0.19 -0.04 1.80 1.94 2k4zA8 ARG 53 HG2 0.02 -0.05 -0.29 -0.04 1.67 1.31 2k4zA8 ARG 53 HG3 0.01 0.03 -0.12 -0.04 1.67 1.55 2k4zA8 ARG 53 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.13 2k4zA8 ARG 53 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.17 2k4zA8 LEU 54 H 0.00 0.95 0.38 -0.55 8.37 9.16 2k4zA8 LEU 54 HA 0.04 0.17 0.93 -0.75 4.35 4.74 2k4zA8 LEU 54 HB2 0.01 -0.06 0.20 -0.04 1.64 1.75 2k4zA8 LEU 54 HB3 0.07 0.02 0.04 -0.04 1.64 1.73 2k4zA8 LEU 54 HG 0.01 0.07 -0.24 -0.04 1.64 1.44 2k4zA8 LEU 54 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.80 2k4zA8 LEU 54 HD23 0.05 0.03 -0.11 -0.04 0.89 0.82 2k4zA8 THR 55 H 0.03 0.26 0.07 -0.55 8.28 8.08 2k4zA8 THR 55 HA 0.03 0.05 0.95 -0.75 4.39 4.67 2k4zA8 THR 55 HB 0.03 0.01 0.21 -0.04 4.32 4.52 2k4zA8 THR 55 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 2k4zA8 SER 56 H 0.05 0.59 0.33 -0.55 8.46 8.89 2k4zA8 SER 56 HA 0.05 0.17 0.68 -0.75 4.49 4.64 2k4zA8 SER 56 HB2 0.11 0.11 0.13 -0.04 3.95 4.25 2k4zA8 SER 56 HB3 0.07 -0.05 0.13 -0.04 3.93 4.05 2k4zA8 GLU 57 H 0.04 0.15 0.12 -0.55 8.60 8.35 2k4zA8 GLU 57 HA 0.02 0.18 0.42 -0.75 4.29 4.16 2k4zA8 GLU 57 HB2 0.02 0.02 0.14 -0.04 2.09 2.23 2k4zA8 GLU 57 HB3 0.02 -0.02 0.23 -0.04 1.99 2.18 2k4zA8 GLU 57 HG2 0.02 0.00 0.06 -0.04 2.34 2.38 2k4zA8 GLU 57 HG3 0.02 0.04 0.04 -0.04 2.34 2.39 2k4zA8 GLY 58 H 0.03 0.69 -0.18 -0.55 8.43 8.43 2k4zA8 GLY 58 HA2 0.03 0.04 0.26 -0.51 4.01 3.83 2k4zA8 GLY 58 HA3 0.03 0.17 0.77 -0.51 4.01 4.48 2k4zA8 VAL 59 H 0.05 0.05 -0.29 -0.55 8.24 7.50 2k4zA8 VAL 59 HA 0.05 0.22 0.89 -0.75 4.13 4.54 2k4zA8 VAL 59 HB 0.06 -0.06 0.01 -0.04 2.12 2.09 2k4zA8 VAL 59 HG13 0.02 0.02 -0.19 -0.04 0.97 0.78 2k4zA8 VAL 59 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.82 2k4zA8 GLU 60 H 0.05 0.22 0.16 -0.55 8.60 8.48 2k4zA8 GLU 60 HA 0.03 0.18 1.13 -0.75 4.29 4.87 2k4zA8 GLU 60 HB2 0.03 0.02 0.01 -0.04 2.09 2.11 2k4zA8 GLU 60 HB3 0.03 -0.00 0.16 -0.04 1.99 2.13 2k4zA8 GLU 60 HG2 0.02 -0.01 -0.23 -0.04 2.34 2.07 2k4zA8 GLU 60 HG3 0.02 0.01 -0.13 -0.04 2.34 2.20 2k4zA8 ILE 61 H 0.01 0.84 0.36 -0.55 8.25 8.91 2k4zA8 ILE 61 HA -0.06 0.27 0.91 -0.75 4.18 4.54 2k4zA8 ILE 61 HB -0.06 0.02 0.11 -0.04 1.89 1.92 2k4zA8 ILE 61 HG12 -0.10 -0.01 -0.22 -0.04 1.49 1.12 2k4zA8 ILE 61 HG13 0.00 -0.04 -0.35 -0.04 1.21 0.78 2k4zA8 ILE 61 HG23 -0.23 -0.00 -0.18 -0.04 0.93 0.48 2k4zA8 ILE 61 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.71 2k4zA8 VAL 62 H -0.08 0.84 0.36 -0.55 8.24 8.81 2k4zA8 VAL 62 HA -0.03 0.34 0.85 -0.75 4.13 4.53 2k4zA8 VAL 62 HB -0.02 -0.08 -0.12 -0.04 2.12 1.86 2k4zA8 VAL 62 HG13 -0.01 -0.00 -0.26 -0.04 0.97 0.66 2k4zA8 VAL 62 HG23 -0.03 -0.00 -0.10 -0.04 0.95 0.77 2k4zA8 ILE 63 H -0.02 0.71 0.14 -0.55 8.25 8.53 2k4zA8 ILE 63 HA -0.05 0.17 0.93 -0.75 4.18 4.47 2k4zA8 ILE 63 HB -0.03 -0.02 0.08 -0.04 1.89 1.88 2k4zA8 ILE 63 HG12 -0.18 -0.00 -0.05 -0.04 1.49 1.21 2k4zA8 ILE 63 HG13 -0.13 -0.07 -0.46 -0.04 1.21 0.50 2k4zA8 ILE 63 HG23 -0.02 0.10 -0.11 -0.04 0.93 0.86 2k4zA8 ILE 63 HD13 -0.27 0.01 -0.12 -0.04 0.88 0.46 2k4zA8 ALA 64 H 0.07 0.23 0.14 -0.55 8.40 8.29 2k4zA8 ALA 64 HA 0.04 0.11 0.57 -0.75 4.34 4.31 2k4zA8 ALA 64 HB3 0.16 0.02 0.12 -0.04 1.41 1.68 2k4zA8 PRO 65 HA 0.02 0.09 0.37 -0.51 4.44 4.41 2k4zA8 PRO 65 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.27 2k4zA8 PRO 65 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 2k4zA8 PRO 65 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.05 2k4zA8 PRO 65 HG3 0.00 0.15 0.12 -0.04 2.03 2.26 2k4zA8 PRO 65 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 2k4zA8 PRO 65 HD3 0.02 0.21 0.34 -0.04 3.65 4.17 2k4zA8 ASP 66 H -0.06 0.08 -0.39 -0.55 8.40 7.49 2k4zA8 ASP 66 HA -0.11 0.12 0.41 -0.75 4.63 4.30 2k4zA8 ASP 66 HB2 -0.16 0.02 0.07 -0.04 2.71 2.59 2k4zA8 ASP 66 HB3 -0.38 -0.05 0.04 -0.04 2.70 2.27 2k4zA8 TYR 67 H -0.05 0.26 -0.14 -0.55 8.29 7.82 2k4zA8 TYR 67 HA -0.06 0.16 0.53 -0.75 4.56 4.43 2k4zA8 TYR 67 HB2 -0.06 0.09 0.12 -0.04 3.06 3.16 2k4zA8 TYR 67 HB3 -0.09 -0.01 0.06 -0.04 2.98 2.90 2k4zA8 TYR 67 HD2 -0.06 0.06 0.17 -0.04 7.15 7.28 2k4zA8 TYR 67 HE2 -0.04 0.06 0.06 -0.04 6.85 6.88 2k4zA8 VAL 68 H 0.06 0.35 -0.28 -0.55 8.24 7.81 2k4zA8 VAL 68 HA 0.04 0.03 0.27 -0.75 4.13 3.72 2k4zA8 VAL 68 HB 0.04 0.18 0.10 -0.04 2.12 2.39 2k4zA8 VAL 68 HG13 0.08 -0.01 -0.12 -0.04 0.97 0.87 2k4zA8 VAL 68 HG23 0.04 0.04 -0.21 -0.04 0.95 0.77 2k4zA8 SER 69 H 0.00 0.34 -0.53 -0.55 8.46 7.73 2k4zA8 SER 69 HA 0.03 0.03 0.30 -0.75 4.49 4.10 2k4zA8 SER 69 HB2 -0.02 0.00 0.10 -0.04 3.95 3.99 2k4zA8 SER 69 HB3 -0.03 0.16 0.03 -0.04 3.93 4.05 2k4zA8 LEU 70 H 0.00 0.38 -0.61 -0.55 8.37 7.60 2k4zA8 LEU 70 HA -0.02 0.20 0.82 -0.75 4.35 4.60 2k4zA8 LEU 70 HB2 -0.05 0.08 -0.01 -0.04 1.64 1.62 2k4zA8 LEU 70 HB3 -0.09 -0.03 0.03 -0.04 1.64 1.51 2k4zA8 LEU 70 HG -0.03 0.01 -0.14 -0.04 1.64 1.44 2k4zA8 LEU 70 HD13 -0.02 -0.00 -0.18 -0.04 0.93 0.69 2k4zA8 LEU 70 HD23 -0.03 0.03 -0.14 -0.04 0.89 0.72 2k4zA8 LEU 71 H 0.01 0.23 -0.24 -0.55 8.37 7.82 2k4zA8 LEU 71 HA 0.03 0.19 0.62 -0.75 4.35 4.43 2k4zA8 LEU 71 HB2 0.02 -0.05 -0.06 -0.04 1.64 1.52 2k4zA8 LEU 71 HB3 0.09 -0.06 0.00 -0.04 1.64 1.63 2k4zA8 LEU 71 HG -0.08 0.14 -0.23 -0.04 1.64 1.43 2k4zA8 LEU 71 HD13 -0.11 -0.04 -0.31 -0.04 0.93 0.43 2k4zA8 LEU 71 HD23 -0.31 0.04 -0.25 -0.04 0.89 0.33 2k4zA8 ASP 72 H 0.05 0.11 -0.51 -0.55 8.40 7.51 2k4zA8 ASP 72 HA 0.07 -0.13 0.23 -0.75 4.63 4.05 2k4zA8 ASP 72 HB2 0.10 0.05 0.02 -0.04 2.71 2.83 2k4zA8 ASP 72 HB3 0.06 0.03 0.04 -0.04 2.70 2.79 2k4zA8 GLN 73 H 0.06 -0.06 0.19 -0.55 8.47 8.12 2k4zA8 GLN 73 HA 0.04 0.20 0.59 -0.75 4.36 4.44 2k4zA8 GLN 73 HB2 -0.02 0.15 0.00 -0.04 2.15 2.24 2k4zA8 GLN 73 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.05 2k4zA8 GLN 73 HG2 -0.09 -0.06 0.19 -0.04 2.40 2.40 2k4zA8 GLN 73 HG3 -0.18 -0.13 -0.15 -0.04 2.39 1.89 2k4zA8 GLN 73 HE21 -0.21 0.46 0.10 -0.04 6.97 7.28 2k4zA8 GLN 73 HE22 -0.14 -0.07 0.00 -0.04 7.69 7.44 2k4zA8 THR 74 H 0.10 0.37 0.35 -0.55 8.28 8.54 2k4zA8 THR 74 HA 0.05 0.21 0.87 -0.75 4.39 4.76 2k4zA8 THR 74 HB 0.36 -0.11 -0.02 -0.04 4.32 4.51 2k4zA8 THR 74 HG23 0.22 -0.01 -0.22 -0.04 1.22 1.17 2k4zA8 THR 75 H -0.05 0.52 0.17 -0.55 8.28 8.38 2k4zA8 THR 75 HA -0.26 0.25 1.13 -0.75 4.39 4.76 2k4zA8 THR 75 HB -0.08 -0.01 0.26 -0.04 4.32 4.45 2k4zA8 THR 75 HG23 -0.09 -0.02 -0.08 -0.04 1.22 0.99 2k4zA8 LEU 76 H -0.33 0.79 0.39 -0.55 8.37 8.67 2k4zA8 LEU 76 HA -0.20 0.29 0.93 -0.75 4.35 4.62 2k4zA8 LEU 76 HB2 -0.24 0.04 -0.10 -0.04 1.64 1.30 2k4zA8 LEU 76 HB3 -0.16 -0.10 0.08 -0.04 1.64 1.42 2k4zA8 LEU 76 HG 0.08 -0.10 -0.27 -0.04 1.64 1.30 2k4zA8 LEU 76 HD13 -0.27 0.05 -0.07 -0.04 0.93 0.60 2k4zA8 LEU 76 HD23 0.16 -0.01 -0.14 -0.04 0.89 0.85 2k4zA8 ASP 77 H -0.13 0.74 0.44 -0.55 8.40 8.89 2k4zA8 ASP 77 HA 0.05 -0.07 0.77 -0.75 4.63 4.63 2k4zA8 ASP 77 HB2 -0.06 0.03 -0.10 -0.04 2.71 2.54 2k4zA8 ASP 77 HB3 -0.09 0.10 0.02 -0.04 2.70 2.68 2k4zA8 TYR 78 H 0.03 0.12 0.20 -0.55 8.29 8.09 2k4zA8 TYR 78 HA -0.21 0.29 1.25 -0.75 4.56 5.13 2k4zA8 TYR 78 HB2 -0.76 0.08 -0.14 -0.04 3.06 2.20 2k4zA8 TYR 78 HB3 -0.57 -0.05 -0.15 -0.04 2.98 2.17 2k4zA8 TYR 78 HD2 -0.25 -0.08 -0.12 -0.04 7.15 6.66 2k4zA8 TYR 78 HE2 -0.55 -0.04 -0.28 -0.04 6.85 5.93 2k4zA8 VAL 79 H -0.03 0.70 0.39 -0.55 8.24 8.74 2k4zA8 VAL 79 HA -0.11 0.13 0.77 -0.75 4.13 4.18 2k4zA8 VAL 79 HB -0.04 0.03 -0.03 -0.04 2.12 2.04 2k4zA8 VAL 79 HG13 -0.10 -0.01 -0.20 -0.04 0.97 0.62 2k4zA8 VAL 79 HG23 -0.03 -0.00 -0.10 -0.04 0.95 0.78 2k4zA8 GLU 80 H -0.02 0.18 0.05 -0.55 8.60 8.25 2k4zA8 GLU 80 HA -0.06 0.17 0.96 -0.75 4.29 4.62 2k4zA8 GLU 80 HB2 -0.39 0.24 -0.09 -0.04 2.09 1.80 2k4zA8 GLU 80 HB3 -1.16 -0.06 -0.19 -0.04 1.99 0.54 2k4zA8 GLU 80 HG2 -0.17 -0.04 0.08 -0.04 2.34 2.17 2k4zA8 GLU 80 HG3 -0.17 0.05 0.08 -0.04 2.34 2.26 2k4zA8 LEU 81 H 0.07 0.31 0.11 -0.55 8.37 8.31 2k4zA8 LEU 81 HA -0.03 0.03 0.44 -0.75 4.35 4.03 2k4zA8 LEU 81 HB2 -0.17 0.02 0.08 -0.04 1.64 1.53 2k4zA8 LEU 81 HB3 -0.09 -0.02 0.06 -0.04 1.64 1.55 2k4zA8 LEU 81 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 2k4zA8 LEU 81 HD13 -0.18 0.04 -0.03 -0.04 0.93 0.71 2k4zA8 LEU 81 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 2k4zA8 GLU 82 H 0.04 0.25 -0.11 -0.55 8.60 8.24 2k4zA8 GLU 82 HA -0.03 0.22 0.88 -0.75 4.29 4.61 2k4zA8 GLU 82 HB2 0.06 -0.02 0.03 -0.04 2.09 2.12 2k4zA8 GLU 82 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 2k4zA8 GLU 82 HG2 -0.01 0.02 -0.08 -0.04 2.34 2.23 2k4zA8 GLU 82 HG3 -0.01 -0.09 -0.13 -0.04 2.34 2.07 2k4zA8 PRO 83 HA -0.10 0.03 0.34 -0.51 4.44 4.20 2k4zA8 PRO 83 HB2 -0.05 0.03 0.10 -0.04 2.28 2.32 2k4zA8 PRO 83 HB3 -0.05 0.03 0.11 -0.04 2.02 2.08 2k4zA8 PRO 83 HG2 -0.03 0.02 0.13 -0.04 2.03 2.11 2k4zA8 PRO 83 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 2k4zA8 PRO 83 HD2 -0.03 0.08 0.23 -0.04 3.68 3.92 2k4zA8 PRO 83 HD3 -0.04 0.19 0.17 -0.04 3.65 3.93 2k4zA8 GLY 84 H -0.23 0.16 0.21 -0.55 8.43 8.03 2k4zA8 GLY 84 HA2 -0.20 -0.03 0.34 -0.51 4.01 3.62 2k4zA8 GLY 84 HA3 -0.10 0.18 0.67 -0.51 4.01 4.25 2k4zA8 GLN 85 H -0.18 0.57 -0.38 -0.55 8.47 7.93 2k4zA8 GLN 85 HA -0.09 0.14 0.95 -0.75 4.36 4.61 2k4zA8 GLN 85 HB2 -0.02 0.02 -0.15 -0.04 2.15 1.96 2k4zA8 GLN 85 HB3 0.02 -0.06 0.03 -0.04 2.02 1.97 2k4zA8 GLN 85 HG2 0.03 -0.02 -0.05 -0.04 2.40 2.31 2k4zA8 GLN 85 HG3 -0.17 0.04 -0.21 -0.04 2.39 2.01 2k4zA8 GLN 85 HE21 -0.15 0.36 -0.02 -0.04 6.97 7.13 2k4zA8 GLN 85 HE22 -0.01 -0.07 0.06 -0.04 7.69 7.62 2k4zA8 PHE 86 H 0.05 0.18 0.09 -0.55 8.34 8.10 2k4zA8 PHE 86 HA -0.00 0.01 0.41 -0.75 4.62 4.29 2k4zA8 PHE 86 HB2 -0.07 0.02 -0.01 -0.04 3.15 3.05 2k4zA8 PHE 86 HB3 0.03 -0.01 -0.17 -0.04 3.06 2.87 2k4zA8 PHE 86 HD2 -0.03 -0.01 -0.13 -0.04 7.28 7.06 2k4zA8 PHE 86 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.31 2k4zA8 PHE 86 HZ 0.02 0.01 -0.03 -0.04 7.32 7.27 2k4zA8 HIS 87 H 0.15 0.77 0.38 -0.55 8.41 9.17 2k4zA8 HIS 87 HA 0.04 0.13 0.74 -0.75 4.63 4.79 2k4zA8 HIS 87 HB2 -0.00 -0.04 0.14 -0.04 3.26 3.33 2k4zA8 HIS 87 HB3 0.03 0.08 0.02 -0.04 3.20 3.30 2k4zA8 HIS 87 HD2 -0.02 -0.01 -0.11 -0.04 6.97 6.79 2k4zA8 HIS 87 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.73 2k4zA8 PHE 88 H 0.26 0.18 0.14 -0.55 8.34 8.36 2k4zA8 PHE 88 HA -0.03 0.09 0.94 -0.75 4.62 4.86 2k4zA8 PHE 88 HB2 -0.11 0.01 0.15 -0.04 3.15 3.16 2k4zA8 PHE 88 HB3 -0.34 0.04 -0.02 -0.04 3.06 2.69 2k4zA8 PHE 88 HD2 -0.05 0.01 -0.07 -0.04 7.28 7.13 2k4zA8 PHE 88 HE2 -0.14 0.01 -0.08 -0.04 7.38 7.12 2k4zA8 PHE 88 HZ -0.22 0.01 -0.11 -0.04 7.32 6.97 2k4zA8 ILE 89 H -0.12 0.69 0.51 -0.55 8.25 8.79 2k4zA8 ILE 89 HA -0.16 0.19 0.94 -0.75 4.18 4.40 2k4zA8 ILE 89 HB -0.14 0.11 -0.00 -0.04 1.89 1.82 2k4zA8 ILE 89 HG12 -0.11 0.00 -0.02 -0.04 1.49 1.33 2k4zA8 ILE 89 HG13 -0.15 -0.07 -0.04 -0.04 1.21 0.91 2k4zA8 ILE 89 HG23 -0.06 0.01 -0.11 -0.04 0.93 0.73 2k4zA8 ILE 89 HD13 -0.16 0.00 -0.08 -0.04 0.88 0.59 2k4zA8 PHE 90 H -0.02 0.24 0.13 -0.55 8.34 8.14 2k4zA8 PHE 90 HA -0.12 0.24 1.00 -0.75 4.62 4.98 2k4zA8 PHE 90 HB2 -0.29 0.02 0.14 -0.04 3.15 2.98 2k4zA8 PHE 90 HB3 -0.22 0.00 -0.06 -0.04 3.06 2.74 2k4zA8 PHE 90 HD2 -0.19 0.02 -0.09 -0.04 7.28 6.99 2k4zA8 PHE 90 HE2 0.04 0.00 -0.09 -0.04 7.38 7.29 2k4zA8 PHE 90 HZ -0.01 -0.03 -0.12 -0.04 7.32 7.13 2k4zA8 LEU 91 H -0.06 0.71 0.28 -0.55 8.37 8.76 2k4zA8 LEU 91 HA -0.06 0.17 0.82 -0.75 4.35 4.52 2k4zA8 LEU 91 HB2 -0.07 -0.05 0.26 -0.04 1.64 1.74 2k4zA8 LEU 91 HB3 -0.06 -0.00 0.08 -0.04 1.64 1.62 2k4zA8 LEU 91 HG -0.14 -0.00 -0.08 -0.04 1.64 1.38 2k4zA8 LEU 91 HD13 -0.09 -0.03 -0.04 -0.04 0.93 0.73 2k4zA8 LEU 91 HD23 -0.26 0.03 -0.01 -0.04 0.89 0.61 2k4zA8 ASN 92 H 0.01 0.42 0.23 -0.55 8.53 8.64 2k4zA8 ASN 92 HA 0.02 0.21 0.78 -0.75 4.76 5.01 2k4zA8 ASN 92 HB2 0.07 0.20 0.15 -0.04 2.88 3.25 2k4zA8 ASN 92 HB3 0.08 -0.05 -0.15 -0.04 2.79 2.63 2k4zA8 ASN 92 HD21 0.14 0.20 -0.06 -0.04 7.03 7.28 2k4zA8 ASN 92 HD22 0.15 -0.03 0.02 -0.04 7.74 7.83 2k4zA8 PRO 93 HA 0.03 0.11 0.53 -0.51 4.44 4.60 2k4zA8 PRO 93 HB2 0.03 0.02 0.20 -0.04 2.28 2.48 2k4zA8 PRO 93 HB3 0.02 -0.02 0.11 -0.04 2.02 2.10 2k4zA8 PRO 93 HG2 0.03 0.07 0.00 -0.04 2.03 2.09 2k4zA8 PRO 93 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 2k4zA8 PRO 93 HD2 0.04 0.26 0.23 -0.04 3.68 4.17 2k4zA8 PRO 93 HD3 0.02 0.10 0.20 -0.04 3.65 3.94 2k4zA8 ARG 94 H 0.05 -0.01 -0.78 -0.55 8.46 7.17 2k4zA8 ARG 94 HA 0.04 0.20 0.93 -0.75 4.34 4.76 2k4zA8 ARG 94 HB2 0.08 -0.05 0.04 -0.04 1.90 1.93 2k4zA8 ARG 94 HB3 0.06 -0.01 -0.04 -0.04 1.80 1.77 2k4zA8 ARG 94 HG2 0.04 0.00 -0.04 -0.04 1.67 1.62 2k4zA8 ARG 94 HG3 0.05 -0.03 -0.28 -0.04 1.67 1.36 2k4zA8 ARG 94 HD2 0.05 0.01 -0.05 -0.04 3.22 3.19 2k4zA8 ARG 94 HD3 0.04 -0.03 -0.06 -0.04 3.22 3.14 2k4zA8 ASP 95 H 0.07 -0.02 0.04 -0.55 8.40 7.95 2k4zA8 ASP 95 HA 0.06 0.17 0.67 -0.75 4.63 4.78 2k4zA8 ASP 95 HB2 0.06 0.03 0.07 -0.04 2.71 2.84 2k4zA8 ASP 95 HB3 0.07 0.08 0.16 -0.04 2.70 2.97 2k4zA8 PRO 96 HA 0.04 -0.01 0.47 -0.51 4.44 4.43 2k4zA8 PRO 96 HB2 0.04 0.00 -0.01 -0.04 2.28 2.27 2k4zA8 PRO 96 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 2k4zA8 PRO 96 HG2 0.04 0.05 0.10 -0.04 2.03 2.18 2k4zA8 PRO 96 HG3 0.04 0.05 0.11 -0.04 2.03 2.20 2k4zA8 PRO 96 HD2 0.06 0.06 0.22 -0.04 3.68 3.98 2k4zA8 PRO 96 HD3 0.05 0.16 0.25 -0.04 3.65 4.07 2k4zA8 THR 97 H 0.05 0.11 0.23 -0.55 8.28 8.12 2k4zA8 THR 97 HA -0.06 0.11 0.41 -0.75 4.39 4.09 2k4zA8 THR 97 HB 0.15 -0.06 0.09 -0.04 4.32 4.46 2k4zA8 THR 97 HG23 -0.05 -0.02 -0.00 -0.04 1.22 1.10 2k4zA8 TYR 98 H 0.13 0.10 -0.10 -0.55 8.29 7.87 2k4zA8 TYR 98 HA -0.01 0.16 0.82 -0.75 4.56 4.78 2k4zA8 TYR 98 HB2 -0.00 -0.04 0.05 -0.04 3.06 3.02 2k4zA8 TYR 98 HB3 -0.01 0.01 -0.08 -0.04 2.98 2.86 2k4zA8 TYR 98 HD2 -0.01 -0.04 -0.12 -0.04 7.15 6.94 2k4zA8 TYR 98 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.71 2k4zA8 ARG 99 H 0.04 0.17 -0.08 -0.55 8.46 8.05 2k4zA8 ARG 99 HA 0.04 0.17 0.78 -0.75 4.34 4.57 2k4zA8 ARG 99 HB2 0.02 0.02 -0.28 -0.04 1.90 1.63 2k4zA8 ARG 99 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.79 2k4zA8 ARG 99 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 2k4zA8 ARG 99 HG3 0.02 -0.03 -0.04 -0.04 1.67 1.58 2k4zA8 ARG 99 HD2 -0.02 -0.09 -0.16 -0.04 3.22 2.90 2k4zA8 ARG 99 HD3 -0.01 0.29 -0.34 -0.04 3.22 3.12 2k4zA8 PRO 100 HA -0.00 0.05 0.41 -0.51 4.44 4.39 2k4zA8 PRO 100 HB2 -0.01 0.03 0.00 -0.04 2.28 2.27 2k4zA8 PRO 100 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.09 2k4zA8 PRO 100 HG2 0.01 0.15 0.10 -0.04 2.03 2.25 2k4zA8 PRO 100 HG3 0.02 -0.03 0.01 -0.04 2.03 1.99 2k4zA8 PRO 100 HD2 0.02 0.08 -0.09 -0.04 3.68 3.65 2k4zA8 PRO 100 HD3 0.05 0.14 -0.15 -0.04 3.65 3.65 2k4zA8 PRO 101 HA -0.12 0.07 0.27 -0.51 4.44 4.14 2k4zA8 PRO 101 HB2 -0.04 0.01 -0.05 -0.04 2.28 2.17 2k4zA8 PRO 101 HB3 -0.07 -0.02 -0.11 -0.04 2.02 1.78 2k4zA8 PRO 101 HG2 -0.03 -0.11 0.13 -0.04 2.03 1.99 2k4zA8 PRO 101 HG3 -0.03 0.36 0.12 -0.04 2.03 2.43 2k4zA8 PRO 101 HD2 -0.02 0.05 0.24 -0.04 3.68 3.91 2k4zA8 PRO 101 HD3 -0.04 0.13 0.21 -0.04 3.65 3.90 2k4zA8 SER 102 H -0.02 0.05 -0.12 -0.55 8.46 7.81 2k4zA8 SER 102 HA -0.01 0.10 0.49 -0.75 4.49 4.32 2k4zA8 SER 102 HB2 -0.01 0.01 0.01 -0.04 3.95 3.92 2k4zA8 SER 102 HB3 -0.01 -0.00 0.07 -0.04 3.93 3.95 2k4zA8 GLY 103 H -0.01 0.13 0.02 -0.55 8.43 8.02 2k4zA8 GLY 103 HA2 0.00 0.22 0.41 -0.51 4.01 4.14 2k4zA8 GLY 103 HA3 0.00 -0.02 0.26 -0.51 4.01 3.73 2k4zA8 GLY 104 H 0.01 0.14 0.05 -0.55 8.43 8.08 2k4zA8 GLY 104 HA2 0.01 0.23 0.76 -0.51 4.01 4.49 2k4zA8 GLY 104 HA3 0.01 0.10 0.17 -0.51 4.01 3.79