============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 36 1.000 -6.335 -71.631 42.916 -99.200 -91.000 HIS 47 0.900 -11.864 -87.414 52.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kiy21 LYS 2 HA 0.02 0.02 0.21 -0.75 4.32 3.81 3kiy21 LYS 2 HB2 0.03 0.05 0.05 -0.04 1.87 1.95 3kiy21 LYS 2 HB3 0.02 -0.03 0.07 -0.04 1.79 1.81 3kiy21 LYS 2 HG2 0.03 0.02 -0.07 -0.04 1.46 1.41 3kiy21 LYS 2 HG3 0.02 -0.02 -0.37 -0.04 1.46 1.05 3kiy21 LYS 2 HD2 0.06 0.02 -0.02 -0.04 1.69 1.70 3kiy21 LYS 2 HD3 0.04 0.02 -0.06 -0.04 1.68 1.64 3kiy21 LYS 2 HE2 0.02 -0.07 -0.04 -0.04 2.99 2.86 3kiy21 LYS 2 HE3 0.02 -0.04 0.04 -0.04 2.99 2.98 3kiy21 LEU 3 H 0.01 0.23 0.11 -0.55 8.37 8.17 3kiy21 LEU 3 HA 0.01 0.08 0.46 -0.75 4.35 4.14 3kiy21 LEU 3 HB2 0.01 0.04 0.11 -0.04 1.64 1.76 3kiy21 LEU 3 HB3 0.01 0.02 0.15 -0.04 1.64 1.77 3kiy21 LEU 3 HG 0.01 -0.06 -0.10 -0.04 1.64 1.44 3kiy21 LEU 3 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 3kiy21 LEU 3 HD23 0.00 0.02 -0.19 -0.04 0.89 0.68 3kiy21 SER 4 H 0.01 0.18 -0.12 -0.55 8.46 7.98 3kiy21 SER 4 HA 0.00 0.08 0.42 -0.75 4.49 4.24 3kiy21 SER 4 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 3kiy21 SER 4 HB3 0.00 0.05 0.02 -0.04 3.93 3.97 3kiy21 GLU 5 H 0.01 0.13 -0.32 -0.55 8.60 7.86 3kiy21 GLU 5 HA 0.01 0.04 0.28 -0.75 4.29 3.86 3kiy21 GLU 5 HB2 0.01 0.19 0.07 -0.04 2.09 2.32 3kiy21 GLU 5 HB3 0.01 0.00 -0.03 -0.04 1.99 1.93 3kiy21 GLU 5 HG2 0.01 0.01 -0.00 -0.04 2.34 2.32 3kiy21 GLU 5 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 3kiy21 VAL 6 H 0.01 0.43 -0.26 -0.55 8.24 7.88 3kiy21 VAL 6 HA 0.01 0.02 0.42 -0.75 4.13 3.83 3kiy21 VAL 6 HB 0.01 0.11 0.17 -0.04 2.12 2.37 3kiy21 VAL 6 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 3kiy21 VAL 6 HG23 0.01 0.12 0.01 -0.04 0.95 1.05 3kiy21 ARG 7 H 0.01 0.63 -0.04 -0.55 8.46 8.50 3kiy21 ARG 7 HA 0.00 -0.01 0.41 -0.75 4.34 3.99 3kiy21 ARG 7 HB2 0.00 0.10 0.20 -0.04 1.90 2.16 3kiy21 ARG 7 HB3 0.00 -0.04 0.08 -0.04 1.80 1.80 3kiy21 ARG 7 HG2 0.00 -0.07 0.08 -0.04 1.67 1.64 3kiy21 ARG 7 HG3 0.00 0.50 0.24 -0.04 1.67 2.38 3kiy21 ARG 7 HD2 0.00 -0.08 -0.07 -0.04 3.22 3.03 3kiy21 ARG 7 HD3 0.00 0.00 0.06 -0.04 3.22 3.25 3kiy21 LYS 8 H 0.00 0.52 -0.14 -0.55 8.42 8.25 3kiy21 LYS 8 HA 0.00 -0.00 0.31 -0.75 4.32 3.88 3kiy21 LYS 8 HB2 0.00 0.04 0.07 -0.04 1.87 1.94 3kiy21 LYS 8 HB3 0.00 0.06 -0.01 -0.04 1.79 1.80 3kiy21 LYS 8 HG2 0.00 0.00 0.06 -0.04 1.46 1.49 3kiy21 LYS 8 HG3 0.00 -0.02 0.03 -0.04 1.46 1.44 3kiy21 LYS 8 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 3kiy21 LYS 8 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 3kiy21 LYS 8 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 3kiy21 LYS 8 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 3kiy21 GLN 9 H 0.00 0.34 -0.80 -0.55 8.47 7.47 3kiy21 GLN 9 HA 0.00 0.04 0.60 -0.75 4.36 4.25 3kiy21 GLN 9 HB2 0.00 0.06 0.33 -0.04 2.15 2.50 3kiy21 GLN 9 HB3 0.00 -0.05 0.06 -0.04 2.02 1.99 3kiy21 GLN 9 HG2 0.00 -0.06 -0.00 -0.04 2.40 2.30 3kiy21 GLN 9 HG3 0.00 -0.05 0.05 -0.04 2.39 2.34 3kiy21 GLN 9 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.86 3kiy21 GLN 9 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 3kiy21 LEU 10 H 0.00 0.59 0.16 -0.55 8.37 8.58 3kiy21 LEU 10 HA 0.00 -0.03 0.41 -0.75 4.35 3.98 3kiy21 LEU 10 HB2 0.00 0.17 0.20 -0.04 1.64 1.98 3kiy21 LEU 10 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 3kiy21 LEU 10 HG 0.00 -0.01 0.08 -0.04 1.64 1.68 3kiy21 LEU 10 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 3kiy21 LEU 10 HD23 0.00 -0.01 0.04 -0.04 0.89 0.87 3kiy21 GLU 11 H 0.00 0.41 -0.23 -0.55 8.60 8.23 3kiy21 GLU 11 HA 0.00 0.00 0.28 -0.75 4.29 3.81 3kiy21 GLU 11 HB2 0.00 0.12 -0.05 -0.04 2.09 2.12 3kiy21 GLU 11 HB3 0.00 -0.01 -0.04 -0.04 1.99 1.90 3kiy21 GLU 11 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.25 3kiy21 GLU 11 HG3 0.00 0.20 -0.07 -0.04 2.34 2.43 3kiy21 GLU 12 H 0.00 0.28 -0.70 -0.55 8.60 7.64 3kiy21 GLU 12 HA 0.00 0.07 0.48 -0.75 4.29 4.08 3kiy21 GLU 12 HB2 0.00 0.22 0.29 -0.04 2.09 2.57 3kiy21 GLU 12 HB3 0.00 -0.06 0.04 -0.04 1.99 1.94 3kiy21 GLU 12 HG2 0.00 0.27 0.14 -0.04 2.34 2.72 3kiy21 GLU 12 HG3 0.00 -0.07 0.10 -0.04 2.34 2.33 3kiy21 ALA 13 H 0.00 0.30 0.09 -0.55 8.40 8.24 3kiy21 ALA 13 HA 0.00 -0.01 0.25 -0.75 4.34 3.83 3kiy21 ALA 13 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 3kiy21 ARG 14 H 0.00 0.53 -0.42 -0.55 8.46 8.02 3kiy21 ARG 14 HA 0.00 -0.10 0.28 -0.75 4.34 3.77 3kiy21 ARG 14 HB2 0.00 0.17 -0.01 -0.04 1.90 2.02 3kiy21 ARG 14 HB3 0.00 -0.08 0.00 -0.04 1.80 1.69 3kiy21 ARG 14 HG2 0.00 -0.12 0.04 -0.04 1.67 1.55 3kiy21 ARG 14 HG3 0.00 0.24 0.02 -0.04 1.67 1.89 3kiy21 ARG 14 HD2 0.00 -0.02 -0.09 -0.04 3.22 3.08 3kiy21 ARG 14 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 3kiy21 LYS 15 H 0.00 0.92 -0.36 -0.55 8.42 8.42 3kiy21 LYS 15 HA 0.00 0.06 0.85 -0.75 4.32 4.47 3kiy21 LYS 15 HB2 0.00 -0.08 0.18 -0.04 1.87 1.92 3kiy21 LYS 15 HB3 0.00 -0.05 0.03 -0.04 1.79 1.74 3kiy21 LYS 15 HG2 0.00 0.38 0.23 -0.04 1.46 2.03 3kiy21 LYS 15 HG3 0.00 -0.08 0.16 -0.04 1.46 1.51 3kiy21 LYS 15 HD2 0.00 -0.09 0.06 -0.04 1.69 1.62 3kiy21 LYS 15 HD3 0.00 -0.04 0.06 -0.04 1.68 1.66 3kiy21 LYS 15 HE2 0.00 0.22 -0.00 -0.04 2.99 3.16 3kiy21 LYS 15 HE3 0.00 -0.07 0.03 -0.04 2.99 2.91 3kiy21 LEU 16 H 0.00 0.11 -0.18 -0.55 8.37 7.75 3kiy21 LEU 16 HA 0.00 0.23 1.14 -0.75 4.35 4.97 3kiy21 LEU 16 HB2 0.00 0.54 0.11 -0.04 1.64 2.25 3kiy21 LEU 16 HB3 0.00 -0.10 -0.13 -0.04 1.64 1.37 3kiy21 LEU 16 HG 0.00 0.09 -0.21 -0.04 1.64 1.48 3kiy21 LEU 16 HD13 0.00 -0.06 -0.11 -0.04 0.93 0.72 3kiy21 LEU 16 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.72 3kiy21 SER 17 H 0.00 0.10 0.04 -0.55 8.46 8.06 3kiy21 SER 17 HA 0.00 0.11 0.40 -0.75 4.49 4.24 3kiy21 SER 17 HB2 0.00 0.04 0.01 -0.04 3.95 3.95 3kiy21 SER 17 HB3 0.00 0.73 0.76 -0.04 3.93 5.38 3kiy21 PRO 18 HA 0.00 0.07 0.38 -0.51 4.44 4.38 3kiy21 PRO 18 HB2 0.00 -0.10 0.20 -0.04 2.28 2.34 3kiy21 PRO 18 HB3 0.00 0.09 0.11 -0.04 2.02 2.18 3kiy21 PRO 18 HG2 0.00 0.09 0.06 -0.04 2.03 2.14 3kiy21 PRO 18 HG3 0.00 0.09 0.07 -0.04 2.03 2.14 3kiy21 PRO 18 HD2 0.00 0.19 0.18 -0.04 3.68 4.01 3kiy21 PRO 18 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 3kiy21 VAL 19 H 0.00 0.19 -0.03 -0.55 8.24 7.86 3kiy21 VAL 19 HA -0.00 0.02 0.36 -0.75 4.13 3.75 3kiy21 VAL 19 HB -0.00 0.02 0.04 -0.04 2.12 2.15 3kiy21 VAL 19 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.87 3kiy21 VAL 19 HG23 -0.00 0.01 0.08 -0.04 0.95 1.00 3kiy21 GLU 20 H -0.00 0.24 -0.33 -0.55 8.60 7.96 3kiy21 GLU 20 HA -0.00 -0.01 0.47 -0.75 4.29 3.99 3kiy21 GLU 20 HB2 -0.00 -0.04 0.11 -0.04 2.09 2.12 3kiy21 GLU 20 HB3 -0.00 0.15 -0.10 -0.04 1.99 2.00 3kiy21 GLU 20 HG2 -0.00 -0.05 0.01 -0.04 2.34 2.25 3kiy21 GLU 20 HG3 -0.00 -0.08 0.04 -0.04 2.34 2.26 3kiy21 LEU 21 H 0.00 0.66 -0.07 -0.55 8.37 8.41 3kiy21 LEU 21 HA 0.00 0.00 0.38 -0.75 4.35 3.97 3kiy21 LEU 21 HB2 0.00 0.01 -0.02 -0.04 1.64 1.59 3kiy21 LEU 21 HB3 0.00 -0.05 -0.06 -0.04 1.64 1.49 3kiy21 LEU 21 HG 0.00 0.02 -0.11 -0.04 1.64 1.51 3kiy21 LEU 21 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.70 3kiy21 LEU 21 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 3kiy21 GLU 22 H 0.00 0.72 -0.06 -0.55 8.60 8.71 3kiy21 GLU 22 HA 0.00 -0.01 0.39 -0.75 4.29 3.92 3kiy21 GLU 22 HB2 -0.00 0.06 0.15 -0.04 2.09 2.26 3kiy21 GLU 22 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 3kiy21 GLU 22 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 3kiy21 GLU 22 HG3 0.00 0.22 -0.14 -0.04 2.34 2.38 3kiy21 LYS 23 H -0.00 0.51 0.02 -0.55 8.42 8.39 3kiy21 LYS 23 HA -0.00 -0.05 0.30 -0.75 4.32 3.81 3kiy21 LYS 23 HB2 -0.00 0.13 0.09 -0.04 1.87 2.05 3kiy21 LYS 23 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.74 3kiy21 LYS 23 HG2 -0.00 -0.09 0.10 -0.04 1.46 1.43 3kiy21 LYS 23 HG3 -0.00 0.35 0.15 -0.04 1.46 1.92 3kiy21 LYS 23 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 3kiy21 LYS 23 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 3kiy21 LYS 23 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 3kiy21 LYS 23 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 3kiy21 LEU 24 H -0.00 0.31 -0.94 -0.55 8.37 7.19 3kiy21 LEU 24 HA -0.00 -0.03 0.45 -0.75 4.35 4.01 3kiy21 LEU 24 HB2 -0.00 0.07 0.12 -0.04 1.64 1.79 3kiy21 LEU 24 HB3 -0.00 0.51 0.27 -0.04 1.64 2.38 3kiy21 LEU 24 HG -0.00 -0.06 -0.19 -0.04 1.64 1.35 3kiy21 LEU 24 HD13 -0.00 -0.03 0.04 -0.04 0.93 0.89 3kiy21 LEU 24 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 3kiy21 VAL 25 H 0.00 0.49 0.23 -0.55 8.24 8.41 3kiy21 VAL 25 HA 0.00 -0.06 0.40 -0.75 4.13 3.72 3kiy21 VAL 25 HB 0.00 0.00 0.21 -0.04 2.12 2.29 3kiy21 VAL 25 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 3kiy21 VAL 25 HG23 0.00 0.06 0.05 -0.04 0.95 1.02 3kiy21 ARG 26 H 0.00 0.42 -0.15 -0.55 8.46 8.18 3kiy21 ARG 26 HA 0.00 -0.04 0.29 -0.75 4.34 3.84 3kiy21 ARG 26 HB2 -0.00 0.15 -0.01 -0.04 1.90 2.00 3kiy21 ARG 26 HB3 -0.00 -0.02 -0.03 -0.04 1.80 1.71 3kiy21 ARG 26 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.58 3kiy21 ARG 26 HG3 -0.00 -0.03 -0.20 -0.04 1.67 1.40 3kiy21 ARG 26 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 3kiy21 ARG 26 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3kiy21 GLU 27 H -0.00 0.50 -0.43 -0.55 8.60 8.13 3kiy21 GLU 27 HA -0.00 -0.01 0.54 -0.75 4.29 4.05 3kiy21 GLU 27 HB2 -0.00 0.07 0.22 -0.04 2.09 2.34 3kiy21 GLU 27 HB3 -0.01 -0.10 0.06 -0.04 1.99 1.90 3kiy21 GLU 27 HG2 -0.00 -0.12 0.06 -0.04 2.34 2.23 3kiy21 GLU 27 HG3 -0.00 0.64 0.27 -0.04 2.34 3.21 3kiy21 LYS 28 H -0.00 0.86 0.27 -0.55 8.42 9.00 3kiy21 LYS 28 HA -0.00 -0.05 0.42 -0.75 4.32 3.94 3kiy21 LYS 28 HB2 -0.00 0.08 0.23 -0.04 1.87 2.14 3kiy21 LYS 28 HB3 -0.00 -0.09 -0.00 -0.04 1.79 1.65 3kiy21 LYS 28 HG2 -0.00 0.11 0.02 -0.04 1.46 1.54 3kiy21 LYS 28 HG3 -0.00 -0.05 -0.09 -0.04 1.46 1.28 3kiy21 LYS 28 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.64 3kiy21 LYS 28 HD3 -0.00 -0.02 0.06 -0.04 1.68 1.67 3kiy21 LYS 28 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 3kiy21 LYS 28 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3kiy21 LYS 29 H 0.00 0.93 -0.34 -0.55 8.42 8.46 3kiy21 LYS 29 HA 0.01 -0.02 0.42 -0.75 4.32 3.98 3kiy21 LYS 29 HB2 0.01 0.24 0.06 -0.04 1.87 2.13 3kiy21 LYS 29 HB3 0.01 -0.08 -0.02 -0.04 1.79 1.66 3kiy21 LYS 29 HG2 0.00 0.11 -0.16 -0.04 1.46 1.37 3kiy21 LYS 29 HG3 0.00 -0.04 -0.18 -0.04 1.46 1.20 3kiy21 LYS 29 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 3kiy21 LYS 29 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.58 3kiy21 LYS 29 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 3kiy21 LYS 29 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3kiy21 ARG 30 H 0.00 0.51 0.00 -0.55 8.46 8.43 3kiy21 ARG 30 HA 0.01 -0.03 0.49 -0.75 4.34 4.05 3kiy21 ARG 30 HB2 -0.01 -0.07 0.13 -0.04 1.90 1.91 3kiy21 ARG 30 HB3 -0.01 0.13 0.25 -0.04 1.80 2.13 3kiy21 ARG 30 HG2 -0.01 0.30 0.20 -0.04 1.67 2.12 3kiy21 ARG 30 HG3 -0.01 -0.06 -0.44 -0.04 1.67 1.12 3kiy21 ARG 30 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.20 3kiy21 ARG 30 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 3kiy21 GLU 31 H 0.00 0.50 -0.36 -0.55 8.60 8.20 3kiy21 GLU 31 HA -0.00 0.02 0.45 -0.75 4.29 4.00 3kiy21 GLU 31 HB2 -0.00 0.32 0.17 -0.04 2.09 2.54 3kiy21 GLU 31 HB3 -0.01 -0.08 0.01 -0.04 1.99 1.87 3kiy21 GLU 31 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.27 3kiy21 GLU 31 HG3 -0.01 0.07 -0.06 -0.04 2.34 2.30 3kiy21 LEU 32 H 0.01 0.38 -0.33 -0.55 8.37 7.88 3kiy21 LEU 32 HA 0.01 0.01 0.47 -0.75 4.35 4.09 3kiy21 LEU 32 HB2 0.01 0.09 0.22 -0.04 1.64 1.93 3kiy21 LEU 32 HB3 0.02 0.01 0.19 -0.04 1.64 1.83 3kiy21 LEU 32 HG 0.01 0.00 0.01 -0.04 1.64 1.62 3kiy21 LEU 32 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 3kiy21 LEU 32 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 3kiy21 MET 33 H 0.05 0.53 0.09 -0.55 8.47 8.59 3kiy21 MET 33 HA 0.14 -0.02 0.36 -0.75 4.52 4.24 3kiy21 MET 33 HB2 0.08 0.03 0.14 -0.04 2.15 2.36 3kiy21 MET 33 HB3 0.06 0.13 0.15 -0.04 2.03 2.33 3kiy21 MET 33 HG2 0.43 -0.04 -0.08 -0.04 2.63 2.90 3kiy21 MET 33 HG3 0.28 -0.02 0.03 -0.04 2.56 2.81 3kiy21 MET 33 HE3 -0.44 -0.00 -0.07 -0.04 2.10 1.55 3kiy21 GLU 34 H 0.04 0.58 -0.46 -0.55 8.60 8.21 3kiy21 GLU 34 HA 0.02 -0.02 0.34 -0.75 4.29 3.88 3kiy21 GLU 34 HB2 0.01 0.14 0.22 -0.04 2.09 2.42 3kiy21 GLU 34 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.95 3kiy21 GLU 34 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.26 3kiy21 GLU 34 HG3 -0.05 -0.04 0.05 -0.04 2.34 2.25 3kiy21 LEU 35 H 0.04 0.54 -0.11 -0.55 8.37 8.29 3kiy21 LEU 35 HA 0.03 0.01 0.44 -0.75 4.35 4.07 3kiy21 LEU 35 HB2 0.01 0.13 0.20 -0.04 1.64 1.94 3kiy21 LEU 35 HB3 0.00 -0.14 -0.01 -0.04 1.64 1.45 3kiy21 LEU 35 HG 0.00 0.34 0.13 -0.04 1.64 2.07 3kiy21 LEU 35 HD13 -0.03 -0.06 -0.16 -0.04 0.93 0.64 3kiy21 LEU 35 HD23 -0.01 -0.04 -0.03 -0.04 0.89 0.77 3kiy21 ARG 36 H 0.07 0.79 -0.03 -0.55 8.46 8.74 3kiy21 ARG 36 HA -0.00 -0.05 0.37 -0.75 4.34 3.90 3kiy21 ARG 36 HB2 0.07 0.02 0.07 -0.04 1.90 2.02 3kiy21 ARG 36 HB3 -0.01 0.04 0.01 -0.04 1.80 1.80 3kiy21 ARG 36 HG2 -0.04 -0.03 0.05 -0.04 1.67 1.60 3kiy21 ARG 36 HG3 -0.00 -0.03 -0.03 -0.04 1.67 1.57 3kiy21 ARG 36 HD2 -0.10 0.01 -0.03 -0.04 3.22 3.07 3kiy21 ARG 36 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 3kiy21 PHE 37 H 0.32 0.74 -0.18 -0.55 8.34 8.66 3kiy21 PHE 37 HA -0.00 -0.02 0.48 -0.75 4.62 4.32 3kiy21 PHE 37 HB2 -0.00 0.19 0.14 -0.04 3.15 3.43 3kiy21 PHE 37 HB3 -0.00 -0.04 -0.01 -0.04 3.06 2.96 3kiy21 PHE 37 HD2 -0.00 0.15 0.02 -0.04 7.28 7.41 3kiy21 PHE 37 HE2 -0.00 -0.03 -0.01 -0.04 7.38 7.30 3kiy21 PHE 37 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 3kiy21 GLN 38 H 0.12 0.33 -0.24 -0.55 8.47 8.14 3kiy21 GLN 38 HA 0.07 0.06 0.64 -0.75 4.36 4.37 3kiy21 GLN 38 HB2 0.04 -0.05 0.13 -0.04 2.15 2.23 3kiy21 GLN 38 HB3 0.03 0.15 -0.03 -0.04 2.02 2.13 3kiy21 GLN 38 HG2 0.05 -0.01 0.00 -0.04 2.40 2.40 3kiy21 GLN 38 HG3 0.07 0.11 0.02 -0.04 2.39 2.54 3kiy21 GLN 38 HE21 0.01 -0.08 -0.06 -0.04 6.97 6.79 3kiy21 GLN 38 HE22 0.02 0.07 -0.10 -0.04 7.69 7.63 3kiy21 ALA 39 H 0.03 0.79 0.00 -0.55 8.40 8.67 3kiy21 ALA 39 HA 0.01 0.00 0.44 -0.75 4.34 4.04 3kiy21 ALA 39 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.44 3kiy21 SER 40 H -0.03 0.41 -0.19 -0.55 8.46 8.10 3kiy21 SER 40 HA -0.03 0.03 0.40 -0.75 4.49 4.14 3kiy21 SER 40 HB2 -0.07 -0.05 0.00 -0.04 3.95 3.79 3kiy21 SER 40 HB3 -0.10 -0.02 0.11 -0.04 3.93 3.88 3kiy21 ILE 41 H 0.01 0.41 -0.05 -0.55 8.25 8.07 3kiy21 ILE 41 HA 0.01 0.00 0.41 -0.75 4.18 3.84 3kiy21 ILE 41 HB 0.03 -0.10 0.19 -0.04 1.89 1.97 3kiy21 ILE 41 HG12 0.05 0.21 0.17 -0.04 1.49 1.87 3kiy21 ILE 41 HG13 0.03 -0.03 -0.31 -0.04 1.21 0.86 3kiy21 ILE 41 HG23 0.05 0.02 0.12 -0.04 0.93 1.07 3kiy21 ILE 41 HD13 0.05 -0.02 0.04 -0.04 0.88 0.91 3kiy21 GLY 42 H 0.01 0.22 -1.21 -0.55 8.43 6.90 3kiy21 GLY 42 HA2 0.01 0.07 0.31 -0.51 4.01 3.88 3kiy21 GLY 42 HA3 0.01 -0.04 0.44 -0.51 4.01 3.91 3kiy21 GLN 43 H 0.01 0.43 -0.58 -0.55 8.47 7.79 3kiy21 GLN 43 HA 0.01 -0.12 0.35 -0.75 4.36 3.85 3kiy21 GLN 43 HB2 0.02 0.00 0.11 -0.04 2.15 2.24 3kiy21 GLN 43 HB3 0.02 -0.06 0.05 -0.04 2.02 1.98 3kiy21 GLN 43 HG2 0.01 0.09 0.12 -0.04 2.40 2.58 3kiy21 GLN 43 HG3 0.02 -0.02 0.07 -0.04 2.39 2.42 3kiy21 GLN 43 HE21 0.01 -0.03 0.02 -0.04 6.97 6.92 3kiy21 GLN 43 HE22 0.01 0.00 0.03 -0.04 7.69 7.70 3kiy21 LEU 44 H 0.01 -0.02 0.24 -0.55 8.37 8.06 3kiy21 LEU 44 HA 0.02 -0.13 0.38 -0.75 4.35 3.86 3kiy21 LEU 44 HB2 0.02 0.43 0.23 -0.04 1.64 2.27 3kiy21 LEU 44 HB3 0.01 -0.12 0.05 -0.04 1.64 1.54 3kiy21 LEU 44 HG 0.01 -0.03 -0.15 -0.04 1.64 1.42 3kiy21 LEU 44 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 3kiy21 LEU 44 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 3kiy21 SER 45 H 0.02 -0.02 -0.07 -0.55 8.46 7.85 3kiy21 SER 45 HA 0.01 -0.06 0.28 -0.75 4.49 3.97 3kiy21 SER 45 HB2 0.01 -0.20 0.14 -0.04 3.95 3.86 3kiy21 SER 45 HB3 0.01 0.24 0.29 -0.04 3.93 4.43 3kiy21 GLN 46 H 0.02 0.18 0.04 -0.55 8.47 8.17 3kiy21 GLN 46 HA 0.07 0.25 0.84 -0.75 4.36 4.77 3kiy21 GLN 46 HB2 0.08 -0.01 0.15 -0.04 2.15 2.33 3kiy21 GLN 46 HB3 0.19 0.01 0.20 -0.04 2.02 2.37 3kiy21 GLN 46 HG2 0.05 0.03 0.02 -0.04 2.40 2.46 3kiy21 GLN 46 HG3 0.06 0.05 0.03 -0.04 2.39 2.49 3kiy21 GLN 46 HE21 0.02 0.03 0.00 -0.04 6.97 6.99 3kiy21 GLN 46 HE22 0.02 0.12 -0.01 -0.04 7.69 7.78 3kiy21 ASN 47 H 0.05 0.27 -0.40 -0.55 8.53 7.91 3kiy21 ASN 47 HA 0.04 0.09 0.30 -0.75 4.76 4.44 3kiy21 ASN 47 HB2 0.13 0.07 -0.09 -0.04 2.88 2.94 3kiy21 ASN 47 HB3 0.08 -0.01 0.17 -0.04 2.79 2.99 3kiy21 ASN 47 HD21 0.02 0.07 0.01 -0.04 7.03 7.09 3kiy21 ASN 47 HD22 0.03 -0.03 0.02 -0.04 7.74 7.72 3kiy21 HIS 48 H 0.22 0.19 0.21 -0.55 8.41 8.48 3kiy21 HIS 48 HA 0.00 -0.05 0.41 -0.75 4.63 4.24 3kiy21 HIS 48 HB2 0.00 -0.01 0.08 -0.04 3.26 3.30 3kiy21 HIS 48 HB3 0.00 0.05 0.19 -0.04 3.20 3.40 3kiy21 HIS 48 HD2 0.00 -0.01 -0.05 -0.04 6.97 6.87 3kiy21 HIS 48 HE1 0.00 0.00 0.07 -0.04 7.75 7.78 3kiy21 LYS 49 H -0.87 0.28 -0.28 -0.55 8.42 6.99 3kiy21 LYS 49 HA -0.36 -0.01 0.34 -0.75 4.32 3.53 3kiy21 LYS 49 HB2 -0.17 0.02 -0.02 -0.04 1.87 1.67 3kiy21 LYS 49 HB3 -0.14 0.03 -0.02 -0.04 1.79 1.62 3kiy21 LYS 49 HG2 -0.63 -0.00 0.05 -0.04 1.46 0.84 3kiy21 LYS 49 HG3 -0.13 -0.05 0.00 -0.04 1.46 1.24 3kiy21 LYS 49 HD2 -0.10 0.02 0.02 -0.04 1.69 1.59 3kiy21 LYS 49 HD3 -0.16 -0.02 0.03 -0.04 1.68 1.49 3kiy21 LYS 49 HE2 -0.02 0.02 0.01 -0.04 2.99 2.95 3kiy21 LYS 49 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 3kiy21 ILE 50 H -0.07 0.67 -0.36 -0.55 8.25 7.94 3kiy21 ILE 50 HA -0.03 0.09 0.55 -0.75 4.18 4.03 3kiy21 ILE 50 HB -0.01 -0.04 0.02 -0.04 1.89 1.82 3kiy21 ILE 50 HG12 -0.01 0.01 -0.04 -0.04 1.49 1.40 3kiy21 ILE 50 HG13 -0.02 -0.02 -0.05 -0.04 1.21 1.07 3kiy21 ILE 50 HG23 -0.00 0.00 -0.18 -0.04 0.93 0.71 3kiy21 ILE 50 HD13 -0.00 0.02 -0.08 -0.04 0.88 0.77 3kiy21 ARG 51 H -0.00 0.05 -0.05 -0.55 8.46 7.91 3kiy21 ARG 51 HA 0.00 0.04 0.36 -0.75 4.34 3.99 3kiy21 ARG 51 HB2 0.02 0.03 -0.03 -0.04 1.90 1.88 3kiy21 ARG 51 HB3 0.02 0.03 0.08 -0.04 1.80 1.88 3kiy21 ARG 51 HG2 0.03 -0.00 0.03 -0.04 1.67 1.68 3kiy21 ARG 51 HG3 0.05 0.00 0.19 -0.04 1.67 1.87 3kiy21 ARG 51 HD2 0.05 -0.02 0.04 -0.04 3.22 3.25 3kiy21 ARG 51 HD3 0.06 -0.00 0.05 -0.04 3.22 3.29 3kiy21 ASP 52 H -0.00 0.71 -0.10 -0.55 8.40 8.47 3kiy21 ASP 52 HA 0.01 -0.02 0.28 -0.75 4.63 4.15 3kiy21 ASP 52 HB2 -0.06 0.08 -0.12 -0.04 2.71 2.57 3kiy21 ASP 52 HB3 -0.01 0.02 -0.12 -0.04 2.70 2.55 3kiy21 LEU 53 H -0.03 0.50 -0.23 -0.55 8.37 8.06 3kiy21 LEU 53 HA -0.01 -0.03 0.48 -0.75 4.35 4.03 3kiy21 LEU 53 HB2 -0.03 0.34 0.27 -0.04 1.64 2.18 3kiy21 LEU 53 HB3 -0.02 0.02 0.13 -0.04 1.64 1.73 3kiy21 LEU 53 HG -0.02 -0.03 0.04 -0.04 1.64 1.59 3kiy21 LEU 53 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.70 3kiy21 LEU 53 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.84 3kiy21 LYS 54 H -0.01 0.83 0.03 -0.55 8.42 8.72 3kiy21 LYS 54 HA -0.00 -0.04 0.37 -0.75 4.32 3.90 3kiy21 LYS 54 HB2 0.00 0.20 0.23 -0.04 1.87 2.26 3kiy21 LYS 54 HB3 0.00 -0.07 0.01 -0.04 1.79 1.69 3kiy21 LYS 54 HG2 -0.00 0.18 0.05 -0.04 1.46 1.65 3kiy21 LYS 54 HG3 -0.00 -0.12 -0.14 -0.04 1.46 1.16 3kiy21 LYS 54 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 3kiy21 LYS 54 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 3kiy21 LYS 54 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 3kiy21 LYS 54 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 3kiy21 ARG 55 H 0.00 0.54 -0.38 -0.55 8.46 8.07 3kiy21 ARG 55 HA 0.00 0.01 0.52 -0.75 4.34 4.12 3kiy21 ARG 55 HB2 0.01 0.17 0.10 -0.04 1.90 2.14 3kiy21 ARG 55 HB3 0.01 -0.07 -0.01 -0.04 1.80 1.68 3kiy21 ARG 55 HG2 0.01 -0.04 0.00 -0.04 1.67 1.60 3kiy21 ARG 55 HG3 0.01 0.02 -0.04 -0.04 1.67 1.61 3kiy21 ARG 55 HD2 0.01 -0.01 -0.12 -0.04 3.22 3.06 3kiy21 ARG 55 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 3kiy21 GLN 56 H 0.00 0.49 0.05 -0.55 8.47 8.46 3kiy21 GLN 56 HA 0.00 -0.02 0.46 -0.75 4.36 4.05 3kiy21 GLN 56 HB2 -0.00 0.12 0.22 -0.04 2.15 2.45 3kiy21 GLN 56 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.95 3kiy21 GLN 56 HG2 0.00 -0.06 0.05 -0.04 2.40 2.35 3kiy21 GLN 56 HG3 -0.00 0.22 0.09 -0.04 2.39 2.65 3kiy21 GLN 56 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 3kiy21 GLN 56 HE22 -0.01 -0.01 -0.15 -0.04 7.69 7.48 3kiy21 ILE 57 H 0.00 0.62 -0.14 -0.55 8.25 8.19 3kiy21 ILE 57 HA 0.00 -0.04 0.27 -0.75 4.18 3.66 3kiy21 ILE 57 HB 0.00 0.10 -0.03 -0.04 1.89 1.92 3kiy21 ILE 57 HG12 0.00 0.32 0.12 -0.04 1.49 1.90 3kiy21 ILE 57 HG13 0.00 -0.08 0.03 -0.04 1.21 1.12 3kiy21 ILE 57 HG23 0.00 -0.03 -0.03 -0.04 0.93 0.83 3kiy21 ILE 57 HD13 0.00 -0.07 -0.14 -0.04 0.88 0.62 3kiy21 ALA 58 H 0.00 0.30 -0.39 -0.55 8.40 7.76 3kiy21 ALA 58 HA 0.00 0.02 0.48 -0.75 4.34 4.09 3kiy21 ALA 58 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 3kiy21 ARG 59 H 0.00 0.70 0.13 -0.55 8.46 8.74 3kiy21 ARG 59 HA 0.00 -0.04 0.39 -0.75 4.34 3.94 3kiy21 ARG 59 HB2 0.00 0.13 0.27 -0.04 1.90 2.26 3kiy21 ARG 59 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.72 3kiy21 ARG 59 HG2 0.00 -0.04 0.07 -0.04 1.67 1.67 3kiy21 ARG 59 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 3kiy21 ARG 59 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 3kiy21 ARG 59 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 3kiy21 LEU 60 H 0.00 0.78 -0.21 -0.55 8.37 8.39 3kiy21 LEU 60 HA 0.00 -0.00 0.47 -0.75 4.35 4.06 3kiy21 LEU 60 HB2 0.00 0.13 0.09 -0.04 1.64 1.83 3kiy21 LEU 60 HB3 0.00 -0.03 -0.00 -0.04 1.64 1.57 3kiy21 LEU 60 HG 0.00 0.07 -0.06 -0.04 1.64 1.62 3kiy21 LEU 60 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 3kiy21 LEU 60 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 3kiy21 LEU 61 H 0.00 0.53 -0.11 -0.55 8.37 8.25 3kiy21 LEU 61 HA 0.00 -0.02 0.46 -0.75 4.35 4.04 3kiy21 LEU 61 HB2 0.00 0.16 0.28 -0.04 1.64 2.03 3kiy21 LEU 61 HB3 0.00 -0.06 0.02 -0.04 1.64 1.56 3kiy21 LEU 61 HG 0.00 0.08 0.09 -0.04 1.64 1.77 3kiy21 LEU 61 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 3kiy21 LEU 61 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 3kiy21 THR 62 H 0.00 0.49 -0.28 -0.55 8.28 7.94 3kiy21 THR 62 HA 0.00 0.05 0.46 -0.75 4.39 4.16 3kiy21 THR 62 HB 0.00 0.04 0.07 -0.04 4.32 4.39 3kiy21 THR 62 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.15 3kiy21 VAL 63 H 0.00 0.60 -0.01 -0.55 8.24 8.28 3kiy21 VAL 63 HA 0.00 -0.01 0.43 -0.75 4.13 3.80 3kiy21 VAL 63 HB 0.00 0.16 0.22 -0.04 2.12 2.46 3kiy21 VAL 63 HG13 0.00 -0.03 -0.31 -0.04 0.97 0.59 3kiy21 VAL 63 HG23 0.00 0.02 0.08 -0.04 0.95 1.02 3kiy21 LEU 64 H 0.00 0.74 -0.16 -0.55 8.37 8.41 3kiy21 LEU 64 HA 0.00 -0.08 0.26 -0.75 4.35 3.77 3kiy21 LEU 64 HB2 0.00 0.13 0.08 -0.04 1.64 1.81 3kiy21 LEU 64 HB3 0.00 0.22 0.06 -0.04 1.64 1.89 3kiy21 LEU 64 HG 0.00 -0.05 -0.03 -0.04 1.64 1.52 3kiy21 LEU 64 HD13 0.00 0.00 -0.07 -0.04 0.93 0.83 3kiy21 LEU 64 HD23 0.00 -0.03 0.09 -0.04 0.89 0.91 3kiy21 ASN 65 H 0.00 0.43 -0.99 -0.55 8.53 7.42 3kiy21 ASN 65 HA 0.00 0.09 0.88 -0.75 4.76 4.97 3kiy21 ASN 65 HB2 0.00 0.17 0.21 -0.04 2.88 3.22 3kiy21 ASN 65 HB3 0.00 -0.04 -0.04 -0.04 2.79 2.67 3kiy21 ASN 65 HD21 0.00 -0.04 0.02 -0.04 7.03 6.97 3kiy21 ASN 65 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 3kiy21 GLU 66 H 0.00 0.39 0.18 -0.55 8.60 8.63 3kiy21 GLU 66 HA 0.00 0.01 0.32 -0.75 4.29 3.86 3kiy21 GLU 66 HB2 0.00 -0.02 0.02 -0.04 2.09 2.04 3kiy21 GLU 66 HB3 0.00 -0.04 0.11 -0.04 1.99 2.02 3kiy21 GLU 66 HG2 0.00 0.11 0.29 -0.04 2.34 2.70 3kiy21 GLU 66 HG3 0.00 0.07 0.13 -0.04 2.34 2.50 3kiy21 LYS 67 H 0.00 0.46 -0.49 -0.55 8.42 7.84 3kiy21 LYS 67 HA 0.00 0.00 0.36 -0.75 4.32 3.93 3kiy21 LYS 67 HB2 0.00 0.16 -0.03 -0.04 1.87 1.96 3kiy21 LYS 67 HB3 0.00 -0.10 -0.04 -0.04 1.79 1.61 3kiy21 LYS 67 HG2 0.00 0.07 -0.06 -0.04 1.46 1.43 3kiy21 LYS 67 HG3 0.00 -0.07 -0.13 -0.04 1.46 1.22 3kiy21 LYS 67 HD2 0.00 -0.08 0.04 -0.04 1.69 1.62 3kiy21 LYS 67 HD3 0.00 0.04 0.04 -0.04 1.68 1.72 3kiy21 LYS 67 HE2 0.00 0.26 0.04 -0.04 2.99 3.25 3kiy21 LYS 67 HE3 0.00 -0.19 0.01 -0.04 2.99 2.77 3kiy21 ARG 68 H 0.00 0.34 -0.18 -0.55 8.46 8.07 3kiy21 ARG 68 HA 0.00 -0.13 0.56 -0.75 4.34 4.02 3kiy21 ARG 68 HB2 0.00 0.09 0.34 -0.04 1.90 2.29 3kiy21 ARG 68 HB3 0.00 -0.08 0.18 -0.04 1.80 1.86 3kiy21 ARG 68 HG2 0.00 0.24 0.21 -0.04 1.67 2.09 3kiy21 ARG 68 HG3 0.00 -0.03 0.13 -0.04 1.67 1.73 3kiy21 ARG 68 HD2 0.00 -0.06 0.04 -0.04 3.22 3.15 3kiy21 ARG 68 HD3 0.00 -0.07 0.01 -0.04 3.22 3.12 3kiy21 ARG 69 H 0.00 -0.02 0.26 -0.55 8.46 8.15 3kiy21 ARG 69 HA 0.00 0.10 0.64 -0.75 4.34 4.33 3kiy21 ARG 69 HB2 0.00 0.04 -0.02 -0.04 1.90 1.88 3kiy21 ARG 69 HB3 0.00 -0.06 0.06 -0.04 1.80 1.76 3kiy21 ARG 69 HG2 0.00 0.11 -0.04 -0.04 1.67 1.70 3kiy21 ARG 69 HG3 0.00 0.17 -0.62 -0.04 1.67 1.18 3kiy21 ARG 69 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.13 3kiy21 ARG 69 HD3 0.00 -0.07 -0.02 -0.04 3.22 3.09 3kiy21 GLN 70 H 0.00 0.06 0.32 -0.55 8.47 8.30 3kiy21 GLN 70 HA 0.00 0.22 0.94 -0.75 4.36 4.76 3kiy21 GLN 70 HB2 0.00 -0.00 0.13 -0.04 2.15 2.24 3kiy21 GLN 70 HB3 0.00 0.04 -0.10 -0.04 2.02 1.92 3kiy21 GLN 70 HG2 0.00 0.02 -0.09 -0.04 2.40 2.29 3kiy21 GLN 70 HG3 0.00 -0.01 -0.00 -0.04 2.39 2.34 3kiy21 GLN 70 HE21 0.00 0.36 0.21 -0.04 6.97 7.50 3kiy21 GLN 70 HE22 0.00 -0.08 0.16 -0.04 7.69 7.73 3kiy21 ASN 71 H 0.00 0.17 0.28 -0.55 8.53 8.43 3kiy21 ASN 71 HA 0.00 0.26 0.99 -0.75 4.76 5.26 3kiy21 ASN 71 HB2 0.00 0.02 0.20 -0.04 2.88 3.06 3kiy21 ASN 71 HB3 0.00 0.00 -0.09 -0.04 2.79 2.66 3kiy21 ASN 71 HD21 0.00 -0.05 0.05 -0.04 7.03 6.99 3kiy21 ASN 71 HD22 0.00 0.01 0.13 -0.04 7.74 7.84 3kiy21 ALA 72 H 0.00 0.08 -0.07 -0.55 8.40 7.86 3kiy21 ALA 72 HA 0.00 0.17 0.55 -0.75 4.34 4.31 3kiy21 ALA 72 HB3 0.00 0.02 0.04 -0.04 1.41 1.43