============================================================================= 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 95.844 35.149 -30.571 -99.200 -91.000 HIS 6 0.900 90.696 34.498 -23.449 -99.200 -91.000 HIS 7 0.900 98.116 37.942 -23.946 -99.200 -91.000 HIS 8 0.900 100.954 31.300 -20.015 -99.200 -91.000 HIS 9 0.900 99.251 39.894 -15.737 -99.200 -91.000 HIS 10 0.900 91.809 37.892 -19.326 -99.200 -91.000 HIS 20 0.900 94.989 14.435 -3.921 -99.200 -91.000 PHE 23 1.000 93.515 1.489 0.443 -99.200 -91.000 TYR 61 0.840 98.918 -4.386 2.125 -99.200 -91.000 PHE 65 1.000 84.622 1.073 10.547 -99.200 -91.000 TYR 88 0.840 101.204 3.018 10.689 -99.200 -91.000 TYR 99 0.840 82.832 -6.720 -1.020 -99.200 -91.000 PHE 107 1.000 80.708 -11.722 1.495 -99.200 -91.000 HIS 108 0.900 91.263 -12.941 0.136 -99.200 -91.000 PHE 109 1.000 87.629 -6.583 2.811 -99.200 -91.000 PHE 111 1.000 94.811 -5.515 0.542 -99.200 -91.000 TYR 119 0.840 95.210 -10.295 -7.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4zA16 MET -20 HA 0.00 -0.09 0.25 -0.75 4.52 3.93 2k4zA16 MET -20 HB2 -0.00 0.01 0.11 -0.04 2.15 2.22 2k4zA16 MET -20 HB3 -0.00 0.01 -0.02 -0.04 2.03 1.98 2k4zA16 MET -20 HG2 0.00 -0.01 0.04 -0.04 2.63 2.63 2k4zA16 MET -20 HG3 0.00 -0.00 0.05 -0.04 2.56 2.57 2k4zA16 MET -20 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 2k4zA16 GLY -19 H -0.00 0.13 0.12 -0.55 8.43 8.12 2k4zA16 GLY -19 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2k4zA16 GLY -19 HA3 -0.01 0.14 0.67 -0.51 4.01 4.30 2k4zA16 SER -18 H -0.01 0.03 -0.19 -0.55 8.46 7.75 2k4zA16 SER -18 HA -0.07 0.15 0.57 -0.75 4.49 4.38 2k4zA16 SER -18 HB2 -0.01 -0.02 -0.03 -0.04 3.95 3.84 2k4zA16 SER -18 HB3 -0.09 -0.02 0.02 -0.04 3.93 3.80 2k4zA16 SER -17 H -0.18 0.27 0.19 -0.55 8.46 8.19 2k4zA16 SER -17 HA -0.05 0.10 0.53 -0.75 4.49 4.30 2k4zA16 SER -17 HB2 -0.02 -0.04 -0.03 -0.04 3.95 3.81 2k4zA16 SER -17 HB3 -0.02 0.13 -0.15 -0.04 3.93 3.85 2k4zA16 HIS -16 H -0.03 0.20 0.03 -0.55 8.41 8.06 2k4zA16 HIS -16 HA -0.05 0.18 0.84 -0.75 4.63 4.85 2k4zA16 HIS -16 HB2 -0.17 -0.02 0.14 -0.04 3.26 3.17 2k4zA16 HIS -16 HB3 -0.15 0.03 0.00 -0.04 3.20 3.05 2k4zA16 HIS -16 HD2 -0.03 -0.02 -0.18 -0.04 6.97 6.70 2k4zA16 HIS -16 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 2k4zA16 HIS -15 H 0.10 0.20 -0.02 -0.55 8.41 8.15 2k4zA16 HIS -15 HA -0.28 0.03 0.51 -0.75 4.63 4.13 2k4zA16 HIS -15 HB2 -0.09 0.00 0.11 -0.04 3.26 3.25 2k4zA16 HIS -15 HB3 -0.05 0.09 -0.03 -0.04 3.20 3.16 2k4zA16 HIS -15 HD2 -0.16 -0.12 -0.25 -0.04 6.97 6.40 2k4zA16 HIS -15 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.67 2k4zA16 HIS -14 H -0.14 0.12 0.23 -0.55 8.41 8.08 2k4zA16 HIS -14 HA -0.08 0.18 0.58 -0.75 4.63 4.56 2k4zA16 HIS -14 HB2 0.08 -0.04 0.09 -0.04 3.26 3.35 2k4zA16 HIS -14 HB3 0.04 -0.07 0.15 -0.04 3.20 3.27 2k4zA16 HIS -14 HD2 -0.03 -0.01 -0.03 -0.04 6.97 6.86 2k4zA16 HIS -14 HE1 -0.02 -0.01 0.05 -0.04 7.75 7.72 2k4zA16 HIS -13 H -0.03 0.18 0.17 -0.55 8.41 8.19 2k4zA16 HIS -13 HA 0.11 0.14 0.38 -0.75 4.63 4.51 2k4zA16 HIS -13 HB2 0.11 -0.03 0.12 -0.04 3.26 3.42 2k4zA16 HIS -13 HB3 0.07 0.05 0.05 -0.04 3.20 3.33 2k4zA16 HIS -13 HD2 0.06 0.03 -0.01 -0.04 6.97 7.01 2k4zA16 HIS -13 HE1 0.05 0.02 0.02 -0.04 7.75 7.79 2k4zA16 HIS -12 H 0.30 0.02 -0.18 -0.55 8.41 8.00 2k4zA16 HIS -12 HA 0.09 0.14 0.35 -0.75 4.63 4.46 2k4zA16 HIS -12 HB2 0.07 -0.03 0.09 -0.04 3.26 3.35 2k4zA16 HIS -12 HB3 0.10 -0.02 -0.00 -0.04 3.20 3.23 2k4zA16 HIS -12 HD2 0.06 0.01 -0.13 -0.04 6.97 6.86 2k4zA16 HIS -12 HE1 0.01 -0.00 0.02 -0.04 7.75 7.73 2k4zA16 HIS -11 H 0.28 0.21 -0.66 -0.55 8.41 7.70 2k4zA16 HIS -11 HA 0.06 0.09 0.47 -0.75 4.63 4.49 2k4zA16 HIS -11 HB2 0.09 -0.15 0.08 -0.04 3.26 3.24 2k4zA16 HIS -11 HB3 0.06 0.14 0.01 -0.04 3.20 3.38 2k4zA16 HIS -11 HD2 0.07 0.02 -0.02 -0.04 6.97 6.99 2k4zA16 HIS -11 HE1 -0.04 -0.01 0.02 -0.04 7.75 7.68 2k4zA16 SER -10 H 0.10 0.40 -0.47 -0.55 8.46 7.94 2k4zA16 SER -10 HA 0.00 0.16 0.84 -0.75 4.49 4.73 2k4zA16 SER -10 HB2 0.07 -0.02 -0.03 -0.04 3.95 3.93 2k4zA16 SER -10 HB3 0.12 0.00 -0.13 -0.04 3.93 3.88 2k4zA16 SER -9 H 0.00 0.28 0.11 -0.55 8.46 8.31 2k4zA16 SER -9 HA -0.01 0.06 0.54 -0.75 4.49 4.33 2k4zA16 SER -9 HB2 -0.04 0.00 -0.02 -0.04 3.95 3.86 2k4zA16 SER -9 HB3 -0.03 -0.05 0.05 -0.04 3.93 3.86 2k4zA16 GLY -8 H -0.00 0.09 0.12 -0.55 8.43 8.10 2k4zA16 GLY -8 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 2k4zA16 GLY -8 HA3 0.00 0.18 0.69 -0.51 4.01 4.37 2k4zA16 LEU -7 H 0.01 -0.01 0.07 -0.55 8.37 7.89 2k4zA16 LEU -7 HA 0.03 0.21 0.52 -0.75 4.35 4.36 2k4zA16 LEU -7 HB2 0.01 -0.05 0.07 -0.04 1.64 1.62 2k4zA16 LEU -7 HB3 0.03 0.04 -0.03 -0.04 1.64 1.64 2k4zA16 LEU -7 HG 0.06 0.06 -0.21 -0.04 1.64 1.50 2k4zA16 LEU -7 HD13 0.03 -0.02 -0.22 -0.04 0.93 0.68 2k4zA16 LEU -7 HD23 0.11 0.01 -0.05 -0.04 0.89 0.92 2k4zA16 VAL -6 H 0.01 -0.05 0.04 -0.55 8.24 7.68 2k4zA16 VAL -6 HA 0.01 0.26 0.76 -0.75 4.13 4.41 2k4zA16 VAL -6 HB 0.00 0.09 -0.06 -0.04 2.12 2.12 2k4zA16 VAL -6 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 2k4zA16 VAL -6 HG23 -0.00 -0.03 0.07 -0.04 0.95 0.95 2k4zA16 PRO -5 HA 0.02 0.06 0.62 -0.51 4.44 4.63 2k4zA16 PRO -5 HB2 0.04 -0.01 -0.02 -0.04 2.28 2.25 2k4zA16 PRO -5 HB3 0.03 0.03 0.03 -0.04 2.02 2.07 2k4zA16 PRO -5 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 2k4zA16 PRO -5 HG3 0.02 0.09 0.01 -0.04 2.03 2.12 2k4zA16 PRO -5 HD2 0.02 0.05 0.24 -0.04 3.68 3.95 2k4zA16 PRO -5 HD3 0.02 0.42 0.37 -0.04 3.65 4.42 2k4zA16 ARG -4 H 0.01 0.21 0.14 -0.55 8.46 8.28 2k4zA16 ARG -4 HA 0.01 0.18 0.96 -0.75 4.34 4.73 2k4zA16 ARG -4 HB2 0.00 0.02 -0.16 -0.04 1.90 1.72 2k4zA16 ARG -4 HB3 -0.00 -0.02 0.10 -0.04 1.80 1.84 2k4zA16 ARG -4 HG2 -0.01 0.01 -0.17 -0.04 1.67 1.46 2k4zA16 ARG -4 HG3 -0.00 0.03 0.04 -0.04 1.67 1.69 2k4zA16 ARG -4 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2k4zA16 ARG -4 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2k4zA16 GLY -3 H -0.00 0.29 0.16 -0.55 8.43 8.33 2k4zA16 GLY -3 HA2 -0.06 0.10 0.40 -0.51 4.01 3.94 2k4zA16 GLY -3 HA3 -0.10 0.04 0.33 -0.51 4.01 3.77 2k4zA16 SER -2 H -0.32 0.25 0.10 -0.55 8.46 7.94 2k4zA16 SER -2 HA -0.07 0.09 0.64 -0.75 4.49 4.40 2k4zA16 SER -2 HB2 -0.05 0.07 -0.24 -0.04 3.95 3.69 2k4zA16 SER -2 HB3 -0.08 -0.02 0.03 -0.04 3.93 3.82 2k4zA16 HIS -1 H 0.06 0.21 0.12 -0.55 8.41 8.26 2k4zA16 HIS -1 HA 0.03 0.19 0.95 -0.75 4.63 5.05 2k4zA16 HIS -1 HB2 0.03 0.01 -0.04 -0.04 3.26 3.22 2k4zA16 HIS -1 HB3 0.03 0.08 0.06 -0.04 3.20 3.32 2k4zA16 HIS -1 HD2 0.02 0.04 0.01 -0.04 6.97 6.99 2k4zA16 HIS -1 HE1 0.01 0.01 -0.15 -0.04 7.75 7.58 2k4zA16 MET 0 H 0.14 0.15 0.12 -0.55 8.47 8.33 2k4zA16 MET 0 HA 0.09 0.06 0.60 -0.75 4.52 4.51 2k4zA16 MET 0 HB2 0.12 0.04 0.18 -0.04 2.15 2.45 2k4zA16 MET 0 HB3 0.15 -0.02 0.03 -0.04 2.03 2.15 2k4zA16 MET 0 HG2 0.06 -0.02 0.01 -0.04 2.63 2.64 2k4zA16 MET 0 HG3 0.05 0.06 0.04 -0.04 2.56 2.67 2k4zA16 MET 0 HE3 0.06 0.00 -0.07 -0.04 2.10 2.06 2k4zA16 MET 1 H 0.11 0.15 0.14 -0.55 8.47 8.33 2k4zA16 MET 1 HA 0.07 0.19 0.53 -0.75 4.52 4.56 2k4zA16 MET 1 HB2 0.09 -0.13 0.25 -0.04 2.15 2.31 2k4zA16 MET 1 HB3 0.06 0.00 0.28 -0.04 2.03 2.33 2k4zA16 MET 1 HG2 0.06 0.06 -0.00 -0.04 2.63 2.71 2k4zA16 MET 1 HG3 0.07 0.07 0.07 -0.04 2.56 2.72 2k4zA16 MET 1 HE3 0.04 0.01 0.02 -0.04 2.10 2.13 2k4zA16 PHE 2 H 0.21 0.11 -0.96 -0.55 8.34 7.14 2k4zA16 PHE 2 HA 0.04 0.51 0.96 -0.75 4.62 5.38 2k4zA16 PHE 2 HB2 0.06 0.10 -0.02 -0.04 3.15 3.25 2k4zA16 PHE 2 HB3 0.04 -0.08 0.01 -0.04 3.06 2.99 2k4zA16 PHE 2 HD2 0.05 0.02 -0.15 -0.04 7.28 7.16 2k4zA16 PHE 2 HE2 0.10 -0.04 -0.17 -0.04 7.38 7.23 2k4zA16 PHE 2 HZ 0.03 -0.04 -0.17 -0.04 7.32 7.09 2k4zA16 LYS 3 H -0.63 0.50 0.24 -0.55 8.42 7.98 2k4zA16 LYS 3 HA -0.13 0.06 0.61 -0.75 4.32 4.11 2k4zA16 LYS 3 HB2 -0.06 0.13 -0.17 -0.04 1.87 1.72 2k4zA16 LYS 3 HB3 -0.13 -0.04 -0.02 -0.04 1.79 1.56 2k4zA16 LYS 3 HG2 -0.09 0.04 -0.31 -0.04 1.46 1.05 2k4zA16 LYS 3 HG3 -0.05 -0.00 0.05 -0.04 1.46 1.42 2k4zA16 LYS 3 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.58 2k4zA16 LYS 3 HD3 -0.06 -0.03 -0.08 -0.04 1.68 1.47 2k4zA16 LYS 3 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2k4zA16 LYS 3 HE3 -0.04 -0.03 -0.07 -0.04 2.99 2.81 2k4zA16 LEU 4 H -0.13 0.15 0.12 -0.55 8.37 7.97 2k4zA16 LEU 4 HA -0.18 0.34 1.14 -0.75 4.35 4.89 2k4zA16 LEU 4 HB2 0.01 -0.06 0.01 -0.04 1.64 1.56 2k4zA16 LEU 4 HB3 -0.05 -0.01 0.02 -0.04 1.64 1.56 2k4zA16 LEU 4 HG 0.10 -0.01 -0.00 -0.04 1.64 1.68 2k4zA16 LEU 4 HD13 0.03 0.00 -0.02 -0.04 0.93 0.91 2k4zA16 LEU 4 HD23 0.09 0.00 -0.15 -0.04 0.89 0.80 2k4zA16 THR 5 H -0.02 0.36 0.34 -0.55 8.28 8.41 2k4zA16 THR 5 HA -0.03 0.23 0.55 -0.75 4.39 4.39 2k4zA16 THR 5 HB -0.01 0.00 0.21 -0.04 4.32 4.49 2k4zA16 THR 5 HG23 -0.04 0.10 0.12 -0.04 1.22 1.35 2k4zA16 PRO 6 HA 0.02 0.12 0.44 -0.51 4.44 4.50 2k4zA16 PRO 6 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 2k4zA16 PRO 6 HB3 0.01 0.08 0.13 -0.04 2.02 2.20 2k4zA16 PRO 6 HG2 0.00 -0.00 0.12 -0.04 2.03 2.11 2k4zA16 PRO 6 HG3 -0.00 0.12 0.10 -0.04 2.03 2.21 2k4zA16 PRO 6 HD2 -0.01 0.09 0.29 -0.04 3.68 4.01 2k4zA16 PRO 6 HD3 -0.01 0.24 0.20 -0.04 3.65 4.04 2k4zA16 ALA 7 H 0.03 0.12 -0.25 -0.55 8.40 7.75 2k4zA16 ALA 7 HA 0.08 0.16 0.49 -0.75 4.34 4.32 2k4zA16 ALA 7 HB3 0.07 0.03 0.08 -0.04 1.41 1.54 2k4zA16 ALA 8 H 0.13 0.05 -0.12 -0.55 8.40 7.92 2k4zA16 ALA 8 HA 0.11 0.09 0.39 -0.75 4.34 4.17 2k4zA16 ALA 8 HB3 0.16 0.02 0.05 -0.04 1.41 1.60 2k4zA16 ALA 9 H 0.05 0.67 -0.23 -0.55 8.40 8.34 2k4zA16 ALA 9 HA 0.03 0.04 0.37 -0.75 4.34 4.03 2k4zA16 ALA 9 HB3 0.03 0.05 0.04 -0.04 1.41 1.49 2k4zA16 GLU 10 H 0.03 0.41 -0.33 -0.55 8.60 8.17 2k4zA16 GLU 10 HA 0.01 0.04 0.50 -0.75 4.29 4.09 2k4zA16 GLU 10 HB2 0.03 0.11 0.18 -0.04 2.09 2.37 2k4zA16 GLU 10 HB3 0.01 -0.03 0.05 -0.04 1.99 1.97 2k4zA16 GLU 10 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 2k4zA16 GLU 10 HG3 0.02 0.18 0.10 -0.04 2.34 2.60 2k4zA16 GLN 11 H -0.05 0.38 -0.33 -0.55 8.47 7.92 2k4zA16 GLN 11 HA -0.16 0.07 0.60 -0.75 4.36 4.11 2k4zA16 GLN 11 HB2 -0.65 0.05 0.09 -0.04 2.15 1.60 2k4zA16 GLN 11 HB3 -0.45 0.10 0.10 -0.04 2.02 1.74 2k4zA16 GLN 11 HG2 -1.38 -0.03 -0.05 -0.04 2.40 0.90 2k4zA16 GLN 11 HG3 -0.37 -0.01 -0.09 -0.04 2.39 1.88 2k4zA16 GLN 11 HE21 -0.40 0.01 -0.01 -0.04 6.97 6.52 2k4zA16 GLN 11 HE22 -0.52 -0.01 -0.04 -0.04 7.69 7.08 2k4zA16 VAL 12 H -0.02 0.51 -0.16 -0.55 8.24 8.01 2k4zA16 VAL 12 HA 0.05 0.06 0.56 -0.75 4.13 4.05 2k4zA16 VAL 12 HB 0.04 0.16 0.15 -0.04 2.12 2.43 2k4zA16 VAL 12 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 2k4zA16 VAL 12 HG23 -0.03 0.08 -0.02 -0.04 0.95 0.95 2k4zA16 LEU 13 H 0.04 0.57 -0.09 -0.55 8.37 8.35 2k4zA16 LEU 13 HA 0.08 0.03 0.42 -0.75 4.35 4.12 2k4zA16 LEU 13 HB2 0.04 0.04 0.11 -0.04 1.64 1.79 2k4zA16 LEU 13 HB3 0.02 0.11 0.17 -0.04 1.64 1.89 2k4zA16 LEU 13 HG 0.00 -0.01 -0.17 -0.04 1.64 1.42 2k4zA16 LEU 13 HD13 0.02 -0.01 0.00 -0.04 0.93 0.89 2k4zA16 LEU 13 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2k4zA16 LYS 14 H -0.00 0.48 -0.39 -0.55 8.42 7.96 2k4zA16 LYS 14 HA -0.01 0.02 0.43 -0.75 4.32 4.00 2k4zA16 LYS 14 HB2 -0.05 0.06 0.17 -0.04 1.87 2.01 2k4zA16 LYS 14 HB3 -0.06 0.24 0.19 -0.04 1.79 2.12 2k4zA16 LYS 14 HG2 -0.08 -0.02 0.00 -0.04 1.46 1.32 2k4zA16 LYS 14 HG3 -0.03 -0.02 -0.21 -0.04 1.46 1.15 2k4zA16 LYS 14 HD2 -0.02 -0.02 0.06 -0.04 1.69 1.67 2k4zA16 LYS 14 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 2k4zA16 LYS 14 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 2k4zA16 LYS 14 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2k4zA16 ALA 15 H 0.04 0.40 -0.30 -0.55 8.40 7.99 2k4zA16 ALA 15 HA 0.03 0.04 0.42 -0.75 4.34 4.08 2k4zA16 ALA 15 HB3 0.17 0.04 0.12 -0.04 1.41 1.70 2k4zA16 ALA 16 H 0.09 0.61 -0.13 -0.55 8.40 8.42 2k4zA16 ALA 16 HA -0.49 -0.05 0.37 -0.75 4.34 3.42 2k4zA16 ALA 16 HB3 -0.22 0.03 -0.03 -0.04 1.41 1.16 2k4zA16 LYS 17 H -0.04 0.65 -0.23 -0.55 8.42 8.25 2k4zA16 LYS 17 HA -0.06 -0.01 0.40 -0.75 4.32 3.90 2k4zA16 LYS 17 HB2 -0.02 0.04 0.10 -0.04 1.87 1.95 2k4zA16 LYS 17 HB3 -0.02 0.11 0.13 -0.04 1.79 1.97 2k4zA16 LYS 17 HG2 -0.02 0.01 -0.09 -0.04 1.46 1.32 2k4zA16 LYS 17 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.40 2k4zA16 LYS 17 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 2k4zA16 LYS 17 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 2k4zA16 LYS 17 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2k4zA16 LYS 17 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2k4zA16 GLN 18 H -0.03 0.41 -0.25 -0.55 8.47 8.05 2k4zA16 GLN 18 HA -0.02 0.05 0.54 -0.75 4.36 4.18 2k4zA16 GLN 18 HB2 -0.01 0.06 0.22 -0.04 2.15 2.38 2k4zA16 GLN 18 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.94 2k4zA16 GLN 18 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.33 2k4zA16 GLN 18 HG3 -0.01 0.25 0.09 -0.04 2.39 2.67 2k4zA16 GLN 18 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 2k4zA16 GLN 18 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.60 2k4zA16 GLY 19 H -0.06 0.65 0.05 -0.55 8.43 8.52 2k4zA16 GLY 19 HA2 -0.03 0.07 0.39 -0.51 4.01 3.93 2k4zA16 GLY 19 HA3 -0.06 -0.03 0.32 -0.51 4.01 3.74 2k4zA16 GLY 20 H -0.11 0.41 -0.28 -0.55 8.43 7.91 2k4zA16 GLY 20 HA2 -0.08 0.04 0.31 -0.51 4.01 3.77 2k4zA16 GLY 20 HA3 -0.07 0.14 0.67 -0.51 4.01 4.25 2k4zA16 THR 21 H -0.25 0.26 0.04 -0.55 8.28 7.78 2k4zA16 THR 21 HA -0.17 0.17 0.61 -0.75 4.39 4.25 2k4zA16 THR 21 HB -0.45 -0.01 0.16 -0.04 4.32 3.97 2k4zA16 THR 21 HG23 -0.11 0.02 -0.12 -0.04 1.22 0.97 2k4zA16 GLU 22 H -0.16 0.24 -0.62 -0.55 8.60 7.52 2k4zA16 GLU 22 HA -0.15 0.09 0.32 -0.75 4.29 3.79 2k4zA16 GLU 22 HB2 -0.09 0.02 -0.04 -0.04 2.09 1.94 2k4zA16 GLU 22 HB3 -0.07 0.02 -0.03 -0.04 1.99 1.88 2k4zA16 GLU 22 HG2 -0.03 0.02 -0.07 -0.04 2.34 2.23 2k4zA16 GLU 22 HG3 -0.04 -0.02 0.01 -0.04 2.34 2.25 2k4zA16 GLY 23 H -0.08 0.11 -0.29 -0.55 8.43 7.62 2k4zA16 GLY 23 HA2 -0.02 0.13 0.56 -0.51 4.01 4.18 2k4zA16 GLY 23 HA3 -0.03 -0.01 0.26 -0.51 4.01 3.73 2k4zA16 MET 24 H -0.07 0.31 -0.60 -0.55 8.47 7.57 2k4zA16 MET 24 HA 0.03 0.14 0.89 -0.75 4.52 4.82 2k4zA16 MET 24 HB2 -0.01 0.08 0.06 -0.04 2.15 2.25 2k4zA16 MET 24 HB3 0.11 0.06 -0.06 -0.04 2.03 2.09 2k4zA16 MET 24 HG2 0.01 0.03 -0.15 -0.04 2.63 2.48 2k4zA16 MET 24 HG3 -0.04 -0.13 -0.17 -0.04 2.56 2.18 2k4zA16 MET 24 HE3 0.05 -0.01 -0.23 -0.04 2.10 1.87 2k4zA16 CYS 25 H 0.08 0.33 0.21 -0.55 8.50 8.57 2k4zA16 CYS 25 HA 0.12 0.15 0.63 -0.75 4.58 4.72 2k4zA16 CYS 25 HB2 0.04 0.00 -0.01 -0.04 2.97 2.96 2k4zA16 CYS 25 HB3 0.02 -0.01 -0.11 -0.04 2.97 2.84 2k4zA16 LEU 26 H 0.04 0.28 0.25 -0.55 8.37 8.40 2k4zA16 LEU 26 HA -0.27 0.12 0.58 -0.75 4.35 4.02 2k4zA16 LEU 26 HB2 -0.16 -0.03 0.03 -0.04 1.64 1.43 2k4zA16 LEU 26 HB3 -0.07 0.13 0.08 -0.04 1.64 1.74 2k4zA16 LEU 26 HG -0.18 -0.02 -0.32 -0.04 1.64 1.08 2k4zA16 LEU 26 HD13 -0.48 0.04 -0.12 -0.04 0.93 0.33 2k4zA16 LEU 26 HD23 -0.07 -0.02 -0.13 -0.04 0.89 0.63 2k4zA16 ARG 27 H -0.17 0.77 0.51 -0.55 8.46 9.02 2k4zA16 ARG 27 HA -0.13 0.24 1.07 -0.75 4.34 4.76 2k4zA16 ARG 27 HB2 -0.09 0.02 -0.00 -0.04 1.90 1.79 2k4zA16 ARG 27 HB3 -0.11 -0.00 0.08 -0.04 1.80 1.72 2k4zA16 ARG 27 HG2 -0.21 -0.01 -0.45 -0.04 1.67 0.95 2k4zA16 ARG 27 HG3 -0.19 0.06 0.07 -0.04 1.67 1.57 2k4zA16 ARG 27 HD2 -0.12 -0.03 -0.08 -0.04 3.22 2.95 2k4zA16 ARG 27 HD3 -0.21 -0.04 -0.06 -0.04 3.22 2.87 2k4zA16 LEU 28 H -0.20 0.29 0.18 -0.55 8.37 8.09 2k4zA16 LEU 28 HA -0.19 0.18 0.99 -0.75 4.35 4.58 2k4zA16 LEU 28 HB2 -0.25 -0.06 0.05 -0.04 1.64 1.34 2k4zA16 LEU 28 HB3 -0.24 0.06 -0.04 -0.04 1.64 1.38 2k4zA16 LEU 28 HG -0.32 -0.01 -0.13 -0.04 1.64 1.15 2k4zA16 LEU 28 HD13 -1.05 -0.00 -0.12 -0.04 0.93 -0.28 2k4zA16 LEU 28 HD23 -0.28 0.01 -0.19 -0.04 0.89 0.39 2k4zA16 ALA 29 H -0.15 0.89 0.33 -0.55 8.40 8.92 2k4zA16 ALA 29 HA -0.39 0.08 0.92 -0.75 4.34 4.20 2k4zA16 ALA 29 HB3 -0.13 -0.01 -0.03 -0.04 1.41 1.19 2k4zA16 ALA 30 H -0.09 0.15 0.11 -0.55 8.40 8.02 2k4zA16 ALA 30 HA -0.15 0.23 0.95 -0.75 4.34 4.61 2k4zA16 ALA 30 HB3 0.05 -0.01 0.02 -0.04 1.41 1.42 2k4zA16 GLY 31 H -0.14 0.56 0.25 -0.55 8.43 8.55 2k4zA16 GLY 31 HA2 -0.02 0.19 0.82 -0.51 4.01 4.49 2k4zA16 GLY 31 HA3 -0.04 0.03 0.35 -0.51 4.01 3.84 2k4zA16 ARG 32 H -0.04 0.21 0.19 -0.55 8.46 8.26 2k4zA16 ARG 32 HA -0.09 0.13 1.11 -0.75 4.34 4.74 2k4zA16 ARG 32 HB2 -0.04 -0.05 -0.00 -0.04 1.90 1.76 2k4zA16 ARG 32 HB3 -0.05 0.14 0.00 -0.04 1.80 1.85 2k4zA16 ARG 32 HG2 -0.10 0.10 -0.14 -0.04 1.67 1.48 2k4zA16 ARG 32 HG3 -0.07 -0.07 -0.31 -0.04 1.67 1.18 2k4zA16 ARG 32 HD2 -0.05 0.08 -0.11 -0.04 3.22 3.11 2k4zA16 ARG 32 HD3 -0.05 -0.01 -0.11 -0.04 3.22 3.01 2k4zA16 ASN 33 H -0.04 0.96 0.30 -0.55 8.53 9.20 2k4zA16 ASN 33 HA -0.02 0.21 0.85 -0.75 4.76 5.05 2k4zA16 ASN 33 HB2 -0.01 -0.13 0.12 -0.04 2.88 2.82 2k4zA16 ASN 33 HB3 -0.00 -0.00 0.10 -0.04 2.79 2.84 2k4zA16 ASN 33 HD21 -0.01 0.10 -0.17 -0.04 7.03 6.90 2k4zA16 ASN 33 HD22 -0.01 0.00 -0.18 -0.04 7.74 7.51 2k4zA16 PRO 34 HA -0.01 0.12 0.32 -0.51 4.44 4.36 2k4zA16 PRO 34 HB2 -0.00 0.03 -0.00 -0.04 2.28 2.26 2k4zA16 PRO 34 HB3 -0.01 0.05 0.11 -0.04 2.02 2.14 2k4zA16 PRO 34 HG2 -0.00 0.05 0.09 -0.04 2.03 2.12 2k4zA16 PRO 34 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 2k4zA16 PRO 34 HD2 -0.00 0.08 0.21 -0.04 3.68 3.92 2k4zA16 PRO 34 HD3 -0.01 0.22 0.28 -0.04 3.65 4.10 2k4zA16 ASP 35 H -0.00 0.01 -0.51 -0.55 8.40 7.36 2k4zA16 ASP 35 HA 0.00 0.14 0.49 -0.75 4.63 4.51 2k4zA16 ASP 35 HB2 0.01 -0.09 -0.00 -0.04 2.71 2.58 2k4zA16 ASP 35 HB3 0.01 0.07 0.07 -0.04 2.70 2.81 2k4zA16 GLY 36 H -0.01 0.53 -0.26 -0.55 8.43 8.15 2k4zA16 GLY 36 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 2k4zA16 GLY 36 HA3 0.00 0.19 0.85 -0.51 4.01 4.54 2k4zA16 SER 37 H -0.00 -0.10 -0.07 -0.55 8.46 7.74 2k4zA16 SER 37 HA 0.01 0.23 0.64 -0.75 4.49 4.62 2k4zA16 SER 37 HB2 0.02 0.05 0.02 -0.04 3.95 4.00 2k4zA16 SER 37 HB3 0.01 -0.13 0.03 -0.04 3.93 3.80 2k4zA16 ILE 38 H -0.01 0.22 0.22 -0.55 8.25 8.13 2k4zA16 ILE 38 HA -0.16 0.16 1.02 -0.75 4.18 4.44 2k4zA16 ILE 38 HB -0.32 -0.03 0.14 -0.04 1.89 1.64 2k4zA16 ILE 38 HG12 -0.12 0.01 -0.05 -0.04 1.49 1.29 2k4zA16 ILE 38 HG13 -0.04 0.00 0.01 -0.04 1.21 1.14 2k4zA16 ILE 38 HG23 -0.72 0.03 -0.11 -0.04 0.93 0.10 2k4zA16 ILE 38 HD13 -0.01 0.02 0.02 -0.04 0.88 0.87 2k4zA16 ASP 39 H -0.18 0.68 0.05 -0.55 8.40 8.40 2k4zA16 ASP 39 HA -0.05 0.11 0.65 -0.75 4.63 4.58 2k4zA16 ASP 39 HB2 -0.05 -0.03 -0.22 -0.04 2.71 2.37 2k4zA16 ASP 39 HB3 -0.07 -0.10 0.03 -0.04 2.70 2.52 2k4zA16 TYR 40 H 0.03 0.25 0.16 -0.55 8.29 8.18 2k4zA16 TYR 40 HA -0.12 0.16 0.71 -0.75 4.56 4.56 2k4zA16 TYR 40 HB2 -0.32 -0.02 0.18 -0.04 3.06 2.86 2k4zA16 TYR 40 HB3 -0.24 -0.02 -0.05 -0.04 2.98 2.64 2k4zA16 TYR 40 HD2 -0.30 0.02 -0.00 -0.04 7.15 6.83 2k4zA16 TYR 40 HE2 -0.15 0.02 -0.04 -0.04 6.85 6.65 2k4zA16 ARG 41 H -0.02 0.67 0.38 -0.55 8.46 8.94 2k4zA16 ARG 41 HA 0.02 0.16 0.90 -0.75 4.34 4.66 2k4zA16 ARG 41 HB2 -0.05 -0.01 0.06 -0.04 1.90 1.85 2k4zA16 ARG 41 HB3 -0.03 0.01 0.05 -0.04 1.80 1.78 2k4zA16 ARG 41 HG2 0.02 0.10 -0.20 -0.04 1.67 1.54 2k4zA16 ARG 41 HG3 -0.02 0.04 -0.40 -0.04 1.67 1.25 2k4zA16 ARG 41 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.14 2k4zA16 ARG 41 HD3 0.00 -0.02 -0.10 -0.04 3.22 3.06 2k4zA16 MET 42 H -0.07 0.24 0.20 -0.55 8.47 8.30 2k4zA16 MET 42 HA -0.15 0.25 1.03 -0.75 4.52 4.90 2k4zA16 MET 42 HB2 -0.25 -0.02 -0.01 -0.04 2.15 1.84 2k4zA16 MET 42 HB3 -0.23 0.01 0.01 -0.04 2.03 1.78 2k4zA16 MET 42 HG2 -0.10 0.05 -0.15 -0.04 2.63 2.39 2k4zA16 MET 42 HG3 -0.02 -0.06 -0.48 -0.04 2.56 1.96 2k4zA16 MET 42 HE3 -0.73 0.00 -0.10 -0.04 2.10 1.23 2k4zA16 GLY 43 H -0.22 0.52 0.30 -0.55 8.43 8.49 2k4zA16 GLY 43 HA2 -0.26 0.02 0.32 -0.51 4.01 3.58 2k4zA16 GLY 43 HA3 -0.11 0.11 0.45 -0.51 4.01 3.95 2k4zA16 PHE 44 H 0.05 0.14 0.14 -0.55 8.34 8.11 2k4zA16 PHE 44 HA -0.04 0.25 0.75 -0.75 4.62 4.83 2k4zA16 PHE 44 HB2 -0.02 -0.05 0.13 -0.04 3.15 3.16 2k4zA16 PHE 44 HB3 -0.02 0.07 -0.10 -0.04 3.06 2.97 2k4zA16 PHE 44 HD2 -0.02 0.10 -0.15 -0.04 7.28 7.17 2k4zA16 PHE 44 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.21 2k4zA16 PHE 44 HZ -0.02 0.12 -0.06 -0.04 7.32 7.32 2k4zA16 ASP 45 H 0.06 0.79 0.33 -0.55 8.40 9.04 2k4zA16 ASP 45 HA 0.03 0.17 0.83 -0.75 4.63 4.91 2k4zA16 ASP 45 HB2 -0.04 0.02 -0.26 -0.04 2.71 2.38 2k4zA16 ASP 45 HB3 -0.04 0.09 0.04 -0.04 2.70 2.76 2k4zA16 ASP 46 H -0.00 0.08 0.14 -0.55 8.40 8.07 2k4zA16 ASP 46 HA 0.01 0.19 0.72 -0.75 4.63 4.80 2k4zA16 ASP 46 HB2 0.01 0.02 0.06 -0.04 2.71 2.76 2k4zA16 ASP 46 HB3 0.00 -0.02 0.02 -0.04 2.70 2.66 2k4zA16 LEU 47 H 0.01 0.18 0.18 -0.55 8.37 8.19 2k4zA16 LEU 47 HA -0.00 0.11 0.88 -0.75 4.35 4.59 2k4zA16 LEU 47 HB2 0.01 -0.01 0.15 -0.04 1.64 1.74 2k4zA16 LEU 47 HB3 0.01 0.13 0.01 -0.04 1.64 1.75 2k4zA16 LEU 47 HG 0.01 -0.02 -0.12 -0.04 1.64 1.47 2k4zA16 LEU 47 HD13 0.01 0.01 -0.02 -0.04 0.93 0.90 2k4zA16 LEU 47 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 2k4zA16 THR 48 H 0.00 0.09 0.12 -0.55 8.28 7.94 2k4zA16 THR 48 HA 0.01 0.30 0.90 -0.75 4.39 4.85 2k4zA16 THR 48 HB 0.01 -0.05 0.23 -0.04 4.32 4.47 2k4zA16 THR 48 HG23 0.01 0.05 -0.08 -0.04 1.22 1.17 2k4zA16 GLU 49 H 0.01 0.15 0.16 -0.55 8.60 8.37 2k4zA16 GLU 49 HA 0.01 0.31 0.90 -0.75 4.29 4.75 2k4zA16 GLU 49 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 2k4zA16 GLU 49 HB3 0.00 0.06 0.16 -0.04 1.99 2.17 2k4zA16 GLU 49 HG2 0.00 0.08 -0.05 -0.04 2.34 2.33 2k4zA16 GLU 49 HG3 0.00 -0.07 -0.25 -0.04 2.34 1.98 2k4zA16 ASP 50 H 0.01 -0.11 0.03 -0.55 8.40 7.78 2k4zA16 ASP 50 HA 0.01 0.24 0.75 -0.75 4.63 4.88 2k4zA16 ASP 50 HB2 0.02 -0.08 0.12 -0.04 2.71 2.73 2k4zA16 ASP 50 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 2k4zA16 ASP 51 H 0.01 -0.13 -0.17 -0.55 8.40 7.56 2k4zA16 ASP 51 HA 0.02 -0.02 -0.19 -0.75 4.63 3.68 2k4zA16 ASP 51 HB2 0.00 0.08 -0.12 -0.04 2.71 2.63 2k4zA16 ASP 51 HB3 -0.00 0.01 -0.31 -0.04 2.70 2.35 2k4zA16 ILE 52 H 0.01 0.71 0.20 -0.55 8.25 8.63 2k4zA16 ILE 52 HA 0.01 0.13 0.80 -0.75 4.18 4.36 2k4zA16 ILE 52 HB 0.02 -0.04 0.23 -0.04 1.89 2.06 2k4zA16 ILE 52 HG12 0.00 0.05 0.05 -0.04 1.49 1.56 2k4zA16 ILE 52 HG13 0.01 0.04 0.15 -0.04 1.21 1.37 2k4zA16 ILE 52 HG23 0.02 0.00 -0.11 -0.04 0.93 0.80 2k4zA16 ILE 52 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 2k4zA16 ARG 53 H 0.01 0.21 0.11 -0.55 8.46 8.24 2k4zA16 ARG 53 HA 0.02 0.05 0.31 -0.75 4.34 3.96 2k4zA16 ARG 53 HB2 0.01 0.07 0.02 -0.04 1.90 1.96 2k4zA16 ARG 53 HB3 0.02 0.00 0.16 -0.04 1.80 1.95 2k4zA16 ARG 53 HG2 0.03 -0.04 -0.24 -0.04 1.67 1.37 2k4zA16 ARG 53 HG3 0.02 -0.01 -0.16 -0.04 1.67 1.47 2k4zA16 ARG 53 HD2 0.01 0.03 -0.05 -0.04 3.22 3.17 2k4zA16 ARG 53 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.16 2k4zA16 LEU 54 H 0.03 0.60 0.24 -0.55 8.37 8.70 2k4zA16 LEU 54 HA 0.08 0.13 0.94 -0.75 4.35 4.75 2k4zA16 LEU 54 HB2 0.08 -0.07 0.12 -0.04 1.64 1.73 2k4zA16 LEU 54 HB3 0.07 0.15 0.39 -0.04 1.64 2.21 2k4zA16 LEU 54 HG 0.08 -0.05 -0.20 -0.04 1.64 1.44 2k4zA16 LEU 54 HD13 0.10 -0.02 0.07 -0.04 0.93 1.04 2k4zA16 LEU 54 HD23 0.18 0.00 0.07 -0.04 0.89 1.11 2k4zA16 THR 55 H 0.05 0.26 0.03 -0.55 8.28 8.08 2k4zA16 THR 55 HA 0.04 0.06 0.59 -0.75 4.39 4.32 2k4zA16 THR 55 HB 0.03 0.02 0.08 -0.04 4.32 4.40 2k4zA16 THR 55 HG23 0.03 -0.00 -0.27 -0.04 1.22 0.93 2k4zA16 SER 56 H 0.04 0.49 0.08 -0.55 8.46 8.53 2k4zA16 SER 56 HA 0.02 0.17 0.94 -0.75 4.49 4.87 2k4zA16 SER 56 HB2 0.04 0.04 0.21 -0.04 3.95 4.21 2k4zA16 SER 56 HB3 0.02 0.01 0.06 -0.04 3.93 3.98 2k4zA16 GLU 57 H 0.01 0.25 0.01 -0.55 8.60 8.32 2k4zA16 GLU 57 HA 0.01 0.06 0.38 -0.75 4.29 3.98 2k4zA16 GLU 57 HB2 0.02 0.16 0.15 -0.04 2.09 2.39 2k4zA16 GLU 57 HB3 0.02 0.02 0.04 -0.04 1.99 2.02 2k4zA16 GLU 57 HG2 0.01 -0.03 -0.20 -0.04 2.34 2.08 2k4zA16 GLU 57 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.27 2k4zA16 GLY 58 H 0.03 0.68 -0.40 -0.55 8.43 8.18 2k4zA16 GLY 58 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 2k4zA16 GLY 58 HA3 0.02 0.08 0.26 -0.51 4.01 3.86 2k4zA16 VAL 59 H 0.04 0.21 0.22 -0.55 8.24 8.16 2k4zA16 VAL 59 HA 0.07 0.14 0.76 -0.75 4.13 4.35 2k4zA16 VAL 59 HB 0.05 0.01 0.23 -0.04 2.12 2.36 2k4zA16 VAL 59 HG13 0.05 0.01 -0.10 -0.04 0.97 0.90 2k4zA16 VAL 59 HG23 0.07 0.02 0.04 -0.04 0.95 1.03 2k4zA16 GLU 60 H 0.05 0.23 0.20 -0.55 8.60 8.53 2k4zA16 GLU 60 HA 0.04 0.14 0.76 -0.75 4.29 4.47 2k4zA16 GLU 60 HB2 0.03 -0.03 0.09 -0.04 2.09 2.14 2k4zA16 GLU 60 HB3 0.03 -0.02 -0.17 -0.04 1.99 1.79 2k4zA16 GLU 60 HG2 0.03 -0.08 -0.22 -0.04 2.34 2.03 2k4zA16 GLU 60 HG3 0.03 0.14 0.01 -0.04 2.34 2.48 2k4zA16 ILE 61 H 0.04 0.91 0.37 -0.55 8.25 9.03 2k4zA16 ILE 61 HA -0.03 0.28 0.90 -0.75 4.18 4.57 2k4zA16 ILE 61 HB 0.07 -0.01 0.26 -0.04 1.89 2.17 2k4zA16 ILE 61 HG12 0.05 -0.03 -0.13 -0.04 1.49 1.34 2k4zA16 ILE 61 HG13 0.07 0.14 0.04 -0.04 1.21 1.42 2k4zA16 ILE 61 HG23 -0.11 -0.02 -0.14 -0.04 0.93 0.62 2k4zA16 ILE 61 HD13 0.28 -0.01 -0.03 -0.04 0.88 1.07 2k4zA16 VAL 62 H -0.05 0.73 0.28 -0.55 8.24 8.64 2k4zA16 VAL 62 HA -0.01 0.33 0.91 -0.75 4.13 4.60 2k4zA16 VAL 62 HB -0.02 -0.13 -0.14 -0.04 2.12 1.79 2k4zA16 VAL 62 HG13 0.00 -0.00 -0.30 -0.04 0.97 0.63 2k4zA16 VAL 62 HG23 -0.03 0.03 -0.06 -0.04 0.95 0.85 2k4zA16 ILE 63 H -0.01 0.52 0.23 -0.55 8.25 8.43 2k4zA16 ILE 63 HA -0.07 0.17 0.97 -0.75 4.18 4.50 2k4zA16 ILE 63 HB -0.01 -0.01 0.09 -0.04 1.89 1.92 2k4zA16 ILE 63 HG12 -0.15 0.03 -0.11 -0.04 1.49 1.21 2k4zA16 ILE 63 HG13 -0.15 0.05 -0.30 -0.04 1.21 0.77 2k4zA16 ILE 63 HG23 0.02 0.07 -0.16 -0.04 0.93 0.81 2k4zA16 ILE 63 HD13 -0.08 0.01 -0.22 -0.04 0.88 0.55 2k4zA16 ALA 64 H 0.04 0.22 0.11 -0.55 8.40 8.23 2k4zA16 ALA 64 HA 0.05 0.19 0.40 -0.75 4.34 4.22 2k4zA16 ALA 64 HB3 0.19 0.02 0.08 -0.04 1.41 1.66 2k4zA16 PRO 65 HA 0.02 0.09 0.32 -0.51 4.44 4.35 2k4zA16 PRO 65 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.26 2k4zA16 PRO 65 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 2k4zA16 PRO 65 HG2 0.00 0.06 0.10 -0.04 2.03 2.16 2k4zA16 PRO 65 HG3 0.01 0.11 0.12 -0.04 2.03 2.23 2k4zA16 PRO 65 HD2 0.02 0.02 0.14 -0.04 3.68 3.82 2k4zA16 PRO 65 HD3 0.03 0.38 0.13 -0.04 3.65 4.15 2k4zA16 ASP 66 H 0.00 0.04 -0.55 -0.55 8.40 7.34 2k4zA16 ASP 66 HA -0.11 0.14 0.45 -0.75 4.63 4.35 2k4zA16 ASP 66 HB2 -0.12 0.00 0.05 -0.04 2.71 2.60 2k4zA16 ASP 66 HB3 -0.27 -0.04 -0.00 -0.04 2.70 2.35 2k4zA16 TYR 67 H 0.11 0.46 -0.18 -0.55 8.29 8.12 2k4zA16 TYR 67 HA -0.05 0.22 0.71 -0.75 4.56 4.69 2k4zA16 TYR 67 HB2 -0.05 0.04 0.08 -0.04 3.06 3.09 2k4zA16 TYR 67 HB3 -0.07 -0.01 0.07 -0.04 2.98 2.93 2k4zA16 TYR 67 HD2 -0.05 -0.00 0.12 -0.04 7.15 7.18 2k4zA16 TYR 67 HE2 -0.04 0.02 0.02 -0.04 6.85 6.81 2k4zA16 VAL 68 H 0.07 0.22 -0.18 -0.55 8.24 7.79 2k4zA16 VAL 68 HA 0.05 0.03 0.21 -0.75 4.13 3.66 2k4zA16 VAL 68 HB 0.02 0.16 0.06 -0.04 2.12 2.31 2k4zA16 VAL 68 HG13 0.04 -0.00 -0.15 -0.04 0.97 0.81 2k4zA16 VAL 68 HG23 0.04 0.04 -0.18 -0.04 0.95 0.80 2k4zA16 SER 69 H 0.00 0.20 -0.54 -0.55 8.46 7.58 2k4zA16 SER 69 HA 0.01 0.03 0.19 -0.75 4.49 3.97 2k4zA16 SER 69 HB2 -0.03 0.06 -0.06 -0.04 3.95 3.89 2k4zA16 SER 69 HB3 -0.01 0.01 0.02 -0.04 3.93 3.91 2k4zA16 LEU 70 H 0.02 0.43 -0.45 -0.55 8.37 7.82 2k4zA16 LEU 70 HA 0.01 0.18 0.60 -0.75 4.35 4.38 2k4zA16 LEU 70 HB2 -0.05 0.06 -0.01 -0.04 1.64 1.60 2k4zA16 LEU 70 HB3 -0.13 -0.01 0.04 -0.04 1.64 1.49 2k4zA16 LEU 70 HG -0.04 -0.04 -0.12 -0.04 1.64 1.40 2k4zA16 LEU 70 HD13 -0.08 0.01 -0.18 -0.04 0.93 0.63 2k4zA16 LEU 70 HD23 -0.05 0.02 -0.15 -0.04 0.89 0.67 2k4zA16 LEU 71 H 0.06 0.44 -0.24 -0.55 8.37 8.08 2k4zA16 LEU 71 HA 0.24 0.19 0.61 -0.75 4.35 4.63 2k4zA16 LEU 71 HB2 0.06 -0.00 -0.02 -0.04 1.64 1.64 2k4zA16 LEU 71 HB3 0.07 -0.05 0.05 -0.04 1.64 1.67 2k4zA16 LEU 71 HG 0.03 0.10 -0.20 -0.04 1.64 1.53 2k4zA16 LEU 71 HD13 -0.13 -0.03 -0.18 -0.04 0.93 0.55 2k4zA16 LEU 71 HD23 0.13 0.03 -0.26 -0.04 0.89 0.75 2k4zA16 ASP 72 H 0.09 0.17 -0.45 -0.55 8.40 7.66 2k4zA16 ASP 72 HA 0.09 -0.08 0.42 -0.75 4.63 4.30 2k4zA16 ASP 72 HB2 0.05 0.03 0.03 -0.04 2.71 2.78 2k4zA16 ASP 72 HB3 0.06 0.08 -0.00 -0.04 2.70 2.80 2k4zA16 GLN 73 H 0.08 0.04 0.18 -0.55 8.47 8.22 2k4zA16 GLN 73 HA 0.04 0.05 0.35 -0.75 4.36 4.04 2k4zA16 GLN 73 HB2 0.05 0.13 -0.24 -0.04 2.15 2.06 2k4zA16 GLN 73 HB3 0.03 -0.00 0.22 -0.04 2.02 2.22 2k4zA16 GLN 73 HG2 0.03 0.01 0.06 -0.04 2.40 2.46 2k4zA16 GLN 73 HG3 0.04 -0.08 -0.07 -0.04 2.39 2.24 2k4zA16 GLN 73 HE21 0.02 -0.02 0.01 -0.04 6.97 6.95 2k4zA16 GLN 73 HE22 0.02 0.00 0.00 -0.04 7.69 7.68 2k4zA16 THR 74 H 0.13 0.26 -0.36 -0.55 8.28 7.77 2k4zA16 THR 74 HA 0.07 0.09 0.67 -0.75 4.39 4.46 2k4zA16 THR 74 HB 0.48 -0.02 0.02 -0.04 4.32 4.76 2k4zA16 THR 74 HG23 0.20 -0.04 -0.18 -0.04 1.22 1.16 2k4zA16 THR 75 H -0.03 0.25 0.04 -0.55 8.28 7.98 2k4zA16 THR 75 HA -0.28 0.19 0.98 -0.75 4.39 4.53 2k4zA16 THR 75 HB -0.10 -0.05 0.10 -0.04 4.32 4.23 2k4zA16 THR 75 HG23 -0.12 0.00 -0.00 -0.04 1.22 1.06 2k4zA16 LEU 76 H -0.31 0.80 0.41 -0.55 8.37 8.73 2k4zA16 LEU 76 HA -0.21 0.32 1.11 -0.75 4.35 4.82 2k4zA16 LEU 76 HB2 -0.25 0.04 -0.22 -0.04 1.64 1.17 2k4zA16 LEU 76 HB3 -0.29 -0.10 0.01 -0.04 1.64 1.21 2k4zA16 LEU 76 HG 0.01 -0.08 -0.26 -0.04 1.64 1.27 2k4zA16 LEU 76 HD13 -0.56 0.06 -0.09 -0.04 0.93 0.29 2k4zA16 LEU 76 HD23 0.09 -0.01 -0.14 -0.04 0.89 0.79 2k4zA16 ASP 77 H -0.11 0.69 0.42 -0.55 8.40 8.85 2k4zA16 ASP 77 HA 0.05 -0.06 0.59 -0.75 4.63 4.46 2k4zA16 ASP 77 HB2 -0.05 0.06 -0.02 -0.04 2.71 2.66 2k4zA16 ASP 77 HB3 -0.04 0.08 0.01 -0.04 2.70 2.70 2k4zA16 TYR 78 H 0.02 0.15 0.16 -0.55 8.29 8.07 2k4zA16 TYR 78 HA -0.18 0.25 1.09 -0.75 4.56 4.96 2k4zA16 TYR 78 HB2 -0.75 0.08 -0.26 -0.04 3.06 2.08 2k4zA16 TYR 78 HB3 -0.40 -0.05 -0.19 -0.04 2.98 2.29 2k4zA16 TYR 78 HD2 -0.11 -0.08 -0.16 -0.04 7.15 6.75 2k4zA16 TYR 78 HE2 -0.27 -0.02 -0.30 -0.04 6.85 6.22 2k4zA16 VAL 79 H -0.00 0.83 0.28 -0.55 8.24 8.80 2k4zA16 VAL 79 HA -0.17 0.12 0.76 -0.75 4.13 4.10 2k4zA16 VAL 79 HB -0.04 0.05 -0.05 -0.04 2.12 2.03 2k4zA16 VAL 79 HG13 -0.09 -0.01 -0.20 -0.04 0.97 0.62 2k4zA16 VAL 79 HG23 0.04 -0.00 -0.07 -0.04 0.95 0.88 2k4zA16 GLU 80 H -0.02 0.18 0.06 -0.55 8.60 8.28 2k4zA16 GLU 80 HA -0.07 0.20 0.84 -0.75 4.29 4.50 2k4zA16 GLU 80 HB2 -0.32 -0.05 -0.03 -0.04 2.09 1.65 2k4zA16 GLU 80 HB3 -0.11 0.01 0.12 -0.04 1.99 1.97 2k4zA16 GLU 80 HG2 -0.17 0.06 -0.54 -0.04 2.34 1.65 2k4zA16 GLU 80 HG3 -0.40 0.09 -0.30 -0.04 2.34 1.69 2k4zA16 LEU 81 H -0.01 0.27 0.25 -0.55 8.37 8.32 2k4zA16 LEU 81 HA -0.06 0.09 0.60 -0.75 4.35 4.23 2k4zA16 LEU 81 HB2 -0.14 -0.07 0.20 -0.04 1.64 1.58 2k4zA16 LEU 81 HB3 -0.12 0.02 0.03 -0.04 1.64 1.53 2k4zA16 LEU 81 HG -0.02 0.08 0.06 -0.04 1.64 1.71 2k4zA16 LEU 81 HD13 -0.38 0.00 0.00 -0.04 0.93 0.51 2k4zA16 LEU 81 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.73 2k4zA16 GLU 82 H -0.07 0.11 0.12 -0.55 8.60 8.21 2k4zA16 GLU 82 HA -0.06 0.24 0.85 -0.75 4.29 4.57 2k4zA16 GLU 82 HB2 -0.05 -0.05 0.11 -0.04 2.09 2.06 2k4zA16 GLU 82 HB3 -0.05 0.07 -0.04 -0.04 1.99 1.93 2k4zA16 GLU 82 HG2 -0.04 -0.01 -0.00 -0.04 2.34 2.24 2k4zA16 GLU 82 HG3 -0.04 0.04 0.03 -0.04 2.34 2.33 2k4zA16 PRO 83 HA -0.12 0.01 0.26 -0.51 4.44 4.08 2k4zA16 PRO 83 HB2 -0.05 0.03 0.03 -0.04 2.28 2.25 2k4zA16 PRO 83 HB3 -0.06 0.04 0.09 -0.04 2.02 2.05 2k4zA16 PRO 83 HG2 -0.04 0.02 0.12 -0.04 2.03 2.09 2k4zA16 PRO 83 HG3 -0.04 0.06 0.09 -0.04 2.03 2.10 2k4zA16 PRO 83 HD2 -0.05 0.07 0.22 -0.04 3.68 3.89 2k4zA16 PRO 83 HD3 -0.05 0.21 0.18 -0.04 3.65 3.95 2k4zA16 GLY 84 H -0.24 0.14 0.09 -0.55 8.43 7.88 2k4zA16 GLY 84 HA2 -0.16 -0.01 0.34 -0.51 4.01 3.68 2k4zA16 GLY 84 HA3 -0.08 0.20 0.70 -0.51 4.01 4.32 2k4zA16 GLN 85 H -0.15 0.51 -0.46 -0.55 8.47 7.81 2k4zA16 GLN 85 HA -0.02 0.14 0.73 -0.75 4.36 4.46 2k4zA16 GLN 85 HB2 -0.03 -0.01 0.13 -0.04 2.15 2.20 2k4zA16 GLN 85 HB3 0.05 -0.01 -0.05 -0.04 2.02 1.98 2k4zA16 GLN 85 HG2 0.02 0.03 -0.12 -0.04 2.40 2.29 2k4zA16 GLN 85 HG3 -0.02 0.07 -0.18 -0.04 2.39 2.21 2k4zA16 GLN 85 HE21 0.03 0.02 -0.05 -0.04 6.97 6.92 2k4zA16 GLN 85 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 2k4zA16 PHE 86 H 0.06 0.28 0.07 -0.55 8.34 8.19 2k4zA16 PHE 86 HA 0.02 0.02 0.53 -0.75 4.62 4.43 2k4zA16 PHE 86 HB2 -0.06 0.03 0.13 -0.04 3.15 3.21 2k4zA16 PHE 86 HB3 0.02 -0.02 -0.12 -0.04 3.06 2.90 2k4zA16 PHE 86 HD2 0.07 0.01 -0.07 -0.04 7.28 7.25 2k4zA16 PHE 86 HE2 0.04 0.02 -0.04 -0.04 7.38 7.35 2k4zA16 PHE 86 HZ 0.04 0.01 -0.04 -0.04 7.32 7.29 2k4zA16 HIS 87 H 0.12 0.49 0.25 -0.55 8.41 8.73 2k4zA16 HIS 87 HA 0.06 0.09 0.61 -0.75 4.63 4.63 2k4zA16 HIS 87 HB2 0.02 -0.01 0.07 -0.04 3.26 3.29 2k4zA16 HIS 87 HB3 -0.00 0.04 0.29 -0.04 3.20 3.50 2k4zA16 HIS 87 HD2 0.04 -0.09 -0.28 -0.04 6.97 6.60 2k4zA16 HIS 87 HE1 0.10 -0.02 0.03 -0.04 7.75 7.81 2k4zA16 PHE 88 H -0.07 0.18 0.21 -0.55 8.34 8.11 2k4zA16 PHE 88 HA -0.07 0.07 0.78 -0.75 4.62 4.64 2k4zA16 PHE 88 HB2 -0.25 0.00 0.15 -0.04 3.15 3.02 2k4zA16 PHE 88 HB3 -0.42 0.02 -0.02 -0.04 3.06 2.60 2k4zA16 PHE 88 HD2 -0.07 0.00 -0.03 -0.04 7.28 7.14 2k4zA16 PHE 88 HE2 -0.09 0.00 -0.05 -0.04 7.38 7.19 2k4zA16 PHE 88 HZ -0.15 0.01 -0.09 -0.04 7.32 7.04 2k4zA16 ILE 89 H -0.05 0.75 0.48 -0.55 8.25 8.89 2k4zA16 ILE 89 HA 0.12 0.14 0.97 -0.75 4.18 4.66 2k4zA16 ILE 89 HB 0.40 0.05 -0.05 -0.04 1.89 2.25 2k4zA16 ILE 89 HG12 0.03 0.02 -0.08 -0.04 1.49 1.42 2k4zA16 ILE 89 HG13 -0.01 -0.10 0.06 -0.04 1.21 1.13 2k4zA16 ILE 89 HG23 0.27 0.03 -0.10 -0.04 0.93 1.08 2k4zA16 ILE 89 HD13 0.06 0.00 -0.11 -0.04 0.88 0.79 2k4zA16 PHE 90 H 0.30 0.16 0.19 -0.55 8.34 8.44 2k4zA16 PHE 90 HA -0.04 0.29 1.06 -0.75 4.62 5.18 2k4zA16 PHE 90 HB2 -0.05 -0.06 0.27 -0.04 3.15 3.28 2k4zA16 PHE 90 HB3 -0.17 0.03 0.08 -0.04 3.06 2.96 2k4zA16 PHE 90 HD2 -0.08 0.00 -0.02 -0.04 7.28 7.14 2k4zA16 PHE 90 HE2 0.01 0.02 -0.07 -0.04 7.38 7.29 2k4zA16 PHE 90 HZ -0.04 0.01 -0.13 -0.04 7.32 7.11 2k4zA16 LEU 91 H -0.03 0.84 0.30 -0.55 8.37 8.93 2k4zA16 LEU 91 HA -0.32 0.13 0.51 -0.75 4.35 3.92 2k4zA16 LEU 91 HB2 -0.11 -0.04 0.17 -0.04 1.64 1.63 2k4zA16 LEU 91 HB3 -0.17 0.01 0.18 -0.04 1.64 1.63 2k4zA16 LEU 91 HG -0.12 0.06 -0.11 -0.04 1.64 1.42 2k4zA16 LEU 91 HD13 -0.11 -0.02 -0.08 -0.04 0.93 0.68 2k4zA16 LEU 91 HD23 -0.33 0.00 -0.14 -0.04 0.89 0.38 2k4zA16 ASN 92 H 0.07 0.25 -0.67 -0.55 8.53 7.63 2k4zA16 ASN 92 HA 0.01 0.34 1.05 -0.75 4.76 5.41 2k4zA16 ASN 92 HB2 0.06 0.13 -0.01 -0.04 2.88 3.03 2k4zA16 ASN 92 HB3 0.06 -0.04 0.04 -0.04 2.79 2.80 2k4zA16 ASN 92 HD21 0.12 0.21 -0.16 -0.04 7.03 7.16 2k4zA16 ASN 92 HD22 0.07 -0.02 -0.12 -0.04 7.74 7.63 2k4zA16 PRO 93 HA 0.06 0.15 0.27 -0.51 4.44 4.42 2k4zA16 PRO 93 HB2 0.04 0.02 0.14 -0.04 2.28 2.44 2k4zA16 PRO 93 HB3 0.03 0.04 0.16 -0.04 2.02 2.21 2k4zA16 PRO 93 HG2 0.03 0.02 0.09 -0.04 2.03 2.12 2k4zA16 PRO 93 HG3 0.02 0.04 0.11 -0.04 2.03 2.15 2k4zA16 PRO 93 HD2 0.04 0.13 0.11 -0.04 3.68 3.93 2k4zA16 PRO 93 HD3 0.02 0.22 0.33 -0.04 3.65 4.18 2k4zA16 ARG 94 H 0.09 0.21 -0.82 -0.55 8.46 7.39 2k4zA16 ARG 94 HA 0.08 0.18 0.50 -0.75 4.34 4.34 2k4zA16 ARG 94 HB2 0.07 -0.02 0.14 -0.04 1.90 2.05 2k4zA16 ARG 94 HB3 0.06 0.09 -0.14 -0.04 1.80 1.77 2k4zA16 ARG 94 HG2 0.09 -0.06 -0.25 -0.04 1.67 1.41 2k4zA16 ARG 94 HG3 0.14 -0.03 -0.21 -0.04 1.67 1.53 2k4zA16 ARG 94 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.20 2k4zA16 ARG 94 HD3 0.06 -0.00 -0.09 -0.04 3.22 3.14 2k4zA16 ASP 95 H 0.14 0.39 0.18 -0.55 8.40 8.56 2k4zA16 ASP 95 HA 0.14 0.14 0.71 -0.75 4.63 4.87 2k4zA16 ASP 95 HB2 0.21 -0.01 0.28 -0.04 2.71 3.16 2k4zA16 ASP 95 HB3 0.33 0.10 0.30 -0.04 2.70 3.39 2k4zA16 PRO 96 HA 0.07 0.11 0.31 -0.51 4.44 4.42 2k4zA16 PRO 96 HB2 0.09 0.01 0.05 -0.04 2.28 2.39 2k4zA16 PRO 96 HB3 0.06 0.03 0.13 -0.04 2.02 2.20 2k4zA16 PRO 96 HG2 0.12 0.04 0.16 -0.04 2.03 2.31 2k4zA16 PRO 96 HG3 0.09 0.03 0.18 -0.04 2.03 2.28 2k4zA16 PRO 96 HD2 0.16 0.05 0.30 -0.04 3.68 4.15 2k4zA16 PRO 96 HD3 0.15 0.24 0.39 -0.04 3.65 4.39 2k4zA16 THR 97 H 0.09 0.02 -0.41 -0.55 8.28 7.43 2k4zA16 THR 97 HA -0.08 0.14 0.59 -0.75 4.39 4.29 2k4zA16 THR 97 HB -0.48 0.05 -0.01 -0.04 4.32 3.84 2k4zA16 THR 97 HG23 -0.23 0.01 0.03 -0.04 1.22 0.99 2k4zA16 TYR 98 H 0.12 0.09 -0.16 -0.55 8.29 7.79 2k4zA16 TYR 98 HA 0.04 0.29 0.56 -0.75 4.56 4.70 2k4zA16 TYR 98 HB2 0.06 0.01 0.15 -0.04 3.06 3.24 2k4zA16 TYR 98 HB3 0.04 -0.02 0.16 -0.04 2.98 3.12 2k4zA16 TYR 98 HD2 0.06 0.27 0.12 -0.04 7.15 7.57 2k4zA16 TYR 98 HE2 0.05 -0.09 -0.06 -0.04 6.85 6.71 2k4zA16 ARG 99 H 0.07 0.10 -0.56 -0.55 8.46 7.51 2k4zA16 ARG 99 HA 0.08 0.11 0.58 -0.75 4.34 4.37 2k4zA16 ARG 99 HB2 0.05 0.05 -0.04 -0.04 1.90 1.92 2k4zA16 ARG 99 HB3 0.05 -0.07 -0.11 -0.04 1.80 1.63 2k4zA16 ARG 99 HG2 0.07 0.01 -0.21 -0.04 1.67 1.50 2k4zA16 ARG 99 HG3 0.09 0.33 -0.43 -0.04 1.67 1.62 2k4zA16 ARG 99 HD2 0.05 -0.05 -0.13 -0.04 3.22 3.05 2k4zA16 ARG 99 HD3 0.04 -0.03 -0.10 -0.04 3.22 3.10 2k4zA16 PRO 100 HA 0.02 0.05 0.37 -0.51 4.44 4.37 2k4zA16 PRO 100 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.20 2k4zA16 PRO 100 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 2k4zA16 PRO 100 HG2 -0.02 0.10 0.05 -0.04 2.03 2.12 2k4zA16 PRO 100 HG3 0.00 -0.00 0.05 -0.04 2.03 2.04 2k4zA16 PRO 100 HD2 0.01 0.19 -0.25 -0.04 3.68 3.59 2k4zA16 PRO 100 HD3 0.02 0.13 0.02 -0.04 3.65 3.78 2k4zA16 PRO 101 HA 0.03 0.31 0.34 -0.51 4.44 4.61 2k4zA16 PRO 101 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.22 2k4zA16 PRO 101 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 2k4zA16 PRO 101 HG2 0.02 -0.01 0.08 -0.04 2.03 2.07 2k4zA16 PRO 101 HG3 0.02 0.11 0.11 -0.04 2.03 2.23 2k4zA16 PRO 101 HD2 0.02 0.02 0.17 -0.04 3.68 3.85 2k4zA16 PRO 101 HD3 0.02 0.17 0.21 -0.04 3.65 4.02 2k4zA16 SER 102 H 0.02 0.06 -0.53 -0.55 8.46 7.46 2k4zA16 SER 102 HA 0.02 0.15 0.62 -0.75 4.49 4.52 2k4zA16 SER 102 HB2 0.01 0.01 0.12 -0.04 3.95 4.04 2k4zA16 SER 102 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 2k4zA16 GLY 103 H 0.04 0.49 -0.50 -0.55 8.43 7.92 2k4zA16 GLY 103 HA2 0.06 0.07 0.51 -0.51 4.01 4.15 2k4zA16 GLY 103 HA3 0.05 -0.01 0.27 -0.51 4.01 3.80 2k4zA16 GLY 104 H 0.07 0.23 -0.19 -0.55 8.43 7.99 2k4zA16 GLY 104 HA2 0.10 0.01 0.18 -0.51 4.01 3.79 2k4zA16 GLY 104 HA3 0.14 0.32 0.16 -0.51 4.01 4.13