============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 19 0.900 -88.894 141.866 192.365 -99.200 -91.000 HIS 33 0.900 -86.140 148.678 212.276 -99.200 -91.000 PHE 52 1.000 -90.074 137.730 195.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i22Z1 ALA 1 HA -0.00 -0.15 0.25 -0.75 4.34 3.69 3i22Z1 ALA 1 HB3 -0.00 -0.02 0.05 -0.04 1.41 1.40 3i22Z1 LYS 2 H -0.00 0.01 0.08 -0.55 8.42 7.96 3i22Z1 LYS 2 HA -0.00 -0.04 0.33 -0.75 4.32 3.85 3i22Z1 LYS 2 HB2 -0.00 0.30 -0.00 -0.04 1.87 2.12 3i22Z1 LYS 2 HB3 -0.00 -0.22 0.14 -0.04 1.79 1.67 3i22Z1 LYS 2 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.37 3i22Z1 LYS 2 HG3 -0.00 0.01 -0.37 -0.04 1.46 1.06 3i22Z1 LYS 2 HD2 -0.00 0.05 -0.08 -0.04 1.69 1.62 3i22Z1 LYS 2 HD3 -0.00 -0.08 -0.01 -0.04 1.68 1.55 3i22Z1 LYS 2 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 3i22Z1 LYS 2 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 3i22Z1 THR 3 H -0.00 -0.08 0.12 -0.55 8.28 7.77 3i22Z1 THR 3 HA -0.00 0.11 0.48 -0.75 4.39 4.23 3i22Z1 THR 3 HB -0.00 -0.07 -0.08 -0.04 4.32 4.12 3i22Z1 THR 3 HG23 0.00 0.01 -0.21 -0.04 1.22 0.98 3i22Z1 ILE 4 H -0.00 -0.06 0.12 -0.55 8.25 7.75 3i22Z1 ILE 4 HA -0.01 0.10 0.53 -0.75 4.18 4.04 3i22Z1 ILE 4 HB -0.00 0.25 -0.05 -0.04 1.89 2.04 3i22Z1 ILE 4 HG12 -0.00 -0.08 -0.34 -0.04 1.49 1.03 3i22Z1 ILE 4 HG13 -0.00 0.02 -0.13 -0.04 1.21 1.06 3i22Z1 ILE 4 HG23 -0.01 0.07 -0.13 -0.04 0.93 0.82 3i22Z1 ILE 4 HD13 -0.00 0.01 0.10 -0.04 0.88 0.94 3i22Z1 LYS 5 H -0.01 0.23 0.28 -0.55 8.42 8.36 3i22Z1 LYS 5 HA -0.01 0.21 0.97 -0.75 4.32 4.73 3i22Z1 LYS 5 HB2 -0.02 -0.08 0.03 -0.04 1.87 1.76 3i22Z1 LYS 5 HB3 -0.02 0.22 -0.14 -0.04 1.79 1.80 3i22Z1 LYS 5 HG2 -0.01 0.01 -0.20 -0.04 1.46 1.22 3i22Z1 LYS 5 HG3 -0.01 -0.11 -0.03 -0.04 1.46 1.27 3i22Z1 LYS 5 HD2 -0.03 0.11 -0.02 -0.04 1.69 1.71 3i22Z1 LYS 5 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.53 3i22Z1 LYS 5 HE2 -0.02 -0.08 -0.03 -0.04 2.99 2.82 3i22Z1 LYS 5 HE3 -0.03 0.06 -0.05 -0.04 2.99 2.93 3i22Z1 ILE 6 H -0.01 0.81 0.25 -0.55 8.25 8.76 3i22Z1 ILE 6 HA -0.02 0.26 0.87 -0.75 4.18 4.53 3i22Z1 ILE 6 HB -0.01 -0.07 0.06 -0.04 1.89 1.83 3i22Z1 ILE 6 HG12 -0.00 0.09 0.14 -0.04 1.49 1.67 3i22Z1 ILE 6 HG13 -0.01 0.00 0.05 -0.04 1.21 1.21 3i22Z1 ILE 6 HG23 -0.03 -0.01 0.07 -0.04 0.93 0.92 3i22Z1 ILE 6 HD13 -0.01 0.01 -0.16 -0.04 0.88 0.67 3i22Z1 THR 7 H -0.03 0.36 0.30 -0.55 8.28 8.36 3i22Z1 THR 7 HA -0.02 -0.15 0.48 -0.75 4.39 3.95 3i22Z1 THR 7 HB -0.02 -0.05 -0.04 -0.04 4.32 4.17 3i22Z1 THR 7 HG23 -0.02 -0.03 0.04 -0.04 1.22 1.17 3i22Z1 GLN 8 H -0.02 0.03 0.02 -0.55 8.47 7.95 3i22Z1 GLN 8 HA -0.05 0.53 0.55 -0.75 4.36 4.64 3i22Z1 GLN 8 HB2 -0.02 -0.13 0.17 -0.04 2.15 2.13 3i22Z1 GLN 8 HB3 -0.01 -0.21 0.04 -0.04 2.02 1.80 3i22Z1 GLN 8 HG2 -0.03 0.15 -0.06 -0.04 2.40 2.42 3i22Z1 GLN 8 HG3 -0.06 0.15 0.14 -0.04 2.39 2.58 3i22Z1 GLN 8 HE21 -0.01 0.09 0.15 -0.04 6.97 7.16 3i22Z1 GLN 8 HE22 -0.02 0.03 0.16 -0.04 7.69 7.83 3i22Z1 THR 9 H -0.02 0.07 -0.07 -0.55 8.28 7.71 3i22Z1 THR 9 HA -0.01 -0.01 0.28 -0.75 4.39 3.89 3i22Z1 THR 9 HB -0.00 -0.02 0.05 -0.04 4.32 4.31 3i22Z1 THR 9 HG23 -0.02 -0.03 -0.27 -0.04 1.22 0.86 3i22Z1 ARG 10 H -0.02 0.22 -1.01 -0.55 8.46 7.09 3i22Z1 ARG 10 HA 0.01 0.01 0.55 -0.75 4.34 4.15 3i22Z1 ARG 10 HB2 -0.01 0.11 0.06 -0.04 1.90 2.02 3i22Z1 ARG 10 HB3 0.05 -0.03 -0.02 -0.04 1.80 1.76 3i22Z1 ARG 10 HG2 0.04 -0.07 0.16 -0.04 1.67 1.76 3i22Z1 ARG 10 HG3 0.02 0.06 -0.27 -0.04 1.67 1.45 3i22Z1 ARG 10 HD2 0.13 0.43 0.12 -0.04 3.22 3.86 3i22Z1 ARG 10 HD3 0.13 -0.11 0.02 -0.04 3.22 3.22 3i22Z1 SER 11 H 0.02 0.11 0.07 -0.55 8.46 8.12 3i22Z1 SER 11 HA 0.01 0.07 0.39 -0.75 4.49 4.20 3i22Z1 SER 11 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 3i22Z1 SER 11 HB3 0.01 0.02 0.12 -0.04 3.93 4.05 3i22Z1 ALA 12 H 0.01 0.20 0.15 -0.55 8.40 8.21 3i22Z1 ALA 12 HA 0.04 0.12 0.34 -0.75 4.34 4.08 3i22Z1 ALA 12 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 3i22Z1 ILE 13 H 0.03 0.26 -0.74 -0.55 8.25 7.25 3i22Z1 ILE 13 HA 0.03 0.08 0.20 -0.75 4.18 3.74 3i22Z1 ILE 13 HB 0.03 -0.07 0.17 -0.04 1.89 1.98 3i22Z1 ILE 13 HG12 0.02 0.02 -0.05 -0.04 1.49 1.44 3i22Z1 ILE 13 HG13 0.02 -0.04 -0.07 -0.04 1.21 1.07 3i22Z1 ILE 13 HG23 0.02 0.03 -0.03 -0.04 0.93 0.91 3i22Z1 ILE 13 HD13 0.02 0.01 0.00 -0.04 0.88 0.87 3i22Z1 GLY 14 H 0.04 0.10 0.08 -0.55 8.43 8.09 3i22Z1 GLY 14 HA2 0.03 0.07 0.26 -0.51 4.01 3.86 3i22Z1 GLY 14 HA3 0.03 -0.03 0.32 -0.51 4.01 3.83 3i22Z1 ARG 15 H 0.08 0.02 -1.28 -0.55 8.46 6.73 3i22Z1 ARG 15 HA 0.14 -0.02 0.31 -0.75 4.34 4.02 3i22Z1 ARG 15 HB2 0.12 0.18 -0.14 -0.04 1.90 2.02 3i22Z1 ARG 15 HB3 0.24 -0.06 -0.02 -0.04 1.80 1.93 3i22Z1 ARG 15 HG2 0.22 0.05 -0.08 -0.04 1.67 1.82 3i22Z1 ARG 15 HG3 0.37 -0.04 -0.02 -0.04 1.67 1.95 3i22Z1 ARG 15 HD2 0.13 -0.13 -0.24 -0.04 3.22 2.93 3i22Z1 ARG 15 HD3 0.12 0.06 -0.14 -0.04 3.22 3.21 3i22Z1 LEU 16 H 0.15 0.05 0.17 -0.55 8.37 8.19 3i22Z1 LEU 16 HA -0.01 0.20 0.48 -0.75 4.35 4.26 3i22Z1 LEU 16 HB2 -0.35 -0.19 0.12 -0.04 1.64 1.18 3i22Z1 LEU 16 HB3 -0.13 0.01 0.15 -0.04 1.64 1.63 3i22Z1 LEU 16 HG -0.17 0.03 0.07 -0.04 1.64 1.53 3i22Z1 LEU 16 HD13 -0.02 0.03 0.06 -0.04 0.93 0.96 3i22Z1 LEU 16 HD23 0.15 -0.00 0.12 -0.04 0.89 1.12 3i22Z1 PRO 17 HA 0.01 0.13 0.44 -0.51 4.44 4.51 3i22Z1 PRO 17 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.22 3i22Z1 PRO 17 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 3i22Z1 PRO 17 HG2 -0.01 0.05 0.10 -0.04 2.03 2.12 3i22Z1 PRO 17 HG3 -0.00 0.11 0.12 -0.04 2.03 2.21 3i22Z1 PRO 17 HD2 -0.04 0.05 0.24 -0.04 3.68 3.89 3i22Z1 PRO 17 HD3 -0.01 0.23 0.27 -0.04 3.65 4.09 3i22Z1 LYS 18 H -0.09 0.09 -0.29 -0.55 8.42 7.58 3i22Z1 LYS 18 HA -0.02 0.12 0.51 -0.75 4.32 4.18 3i22Z1 LYS 18 HB2 -0.09 0.00 0.07 -0.04 1.87 1.81 3i22Z1 LYS 18 HB3 -0.22 0.01 -0.01 -0.04 1.79 1.53 3i22Z1 LYS 18 HG2 -0.01 0.03 -0.06 -0.04 1.46 1.38 3i22Z1 LYS 18 HG3 -0.02 0.01 0.05 -0.04 1.46 1.47 3i22Z1 LYS 18 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.60 3i22Z1 LYS 18 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.60 3i22Z1 LYS 18 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3i22Z1 LYS 18 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 3i22Z1 HIS 19 H -0.11 0.14 -0.23 -0.55 8.41 7.67 3i22Z1 HIS 19 HA 0.02 0.10 0.54 -0.75 4.63 4.53 3i22Z1 HIS 19 HB2 0.07 0.10 0.08 -0.04 3.26 3.47 3i22Z1 HIS 19 HB3 0.02 0.05 -0.04 -0.04 3.20 3.20 3i22Z1 HIS 19 HD2 0.06 0.01 -0.18 -0.04 6.97 6.82 3i22Z1 HIS 19 HE1 0.16 0.02 0.02 -0.04 7.75 7.90 3i22Z1 LYS 20 H 0.09 0.59 -0.04 -0.55 8.42 8.51 3i22Z1 LYS 20 HA 0.04 0.05 0.39 -0.75 4.32 4.06 3i22Z1 LYS 20 HB2 0.03 0.01 0.11 -0.04 1.87 1.98 3i22Z1 LYS 20 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 3i22Z1 LYS 20 HG2 0.04 0.13 0.07 -0.04 1.46 1.66 3i22Z1 LYS 20 HG3 0.06 0.13 -0.12 -0.04 1.46 1.48 3i22Z1 LYS 20 HD2 0.03 0.24 -0.11 -0.04 1.69 1.81 3i22Z1 LYS 20 HD3 0.02 -0.16 -0.01 -0.04 1.68 1.48 3i22Z1 LYS 20 HE2 0.02 0.10 0.04 -0.04 2.99 3.12 3i22Z1 LYS 20 HE3 0.02 -0.06 0.00 -0.04 2.99 2.91 3i22Z1 ALA 21 H 0.03 0.44 -0.42 -0.55 8.40 7.91 3i22Z1 ALA 21 HA 0.01 0.00 0.42 -0.75 4.34 4.02 3i22Z1 ALA 21 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 3i22Z1 THR 22 H 0.05 0.44 -0.14 -0.55 8.28 8.08 3i22Z1 THR 22 HA 0.02 -0.00 0.26 -0.75 4.39 3.92 3i22Z1 THR 22 HB 0.02 -0.04 0.07 -0.04 4.32 4.33 3i22Z1 THR 22 HG23 0.07 0.14 0.12 -0.04 1.22 1.51 3i22Z1 LEU 23 H 0.02 0.50 -0.38 -0.55 8.37 7.96 3i22Z1 LEU 23 HA -0.01 0.05 0.64 -0.75 4.35 4.27 3i22Z1 LEU 23 HB2 0.00 0.20 0.18 -0.04 1.64 1.98 3i22Z1 LEU 23 HB3 -0.01 -0.00 0.05 -0.04 1.64 1.64 3i22Z1 LEU 23 HG -0.03 0.01 0.07 -0.04 1.64 1.65 3i22Z1 LEU 23 HD13 -0.05 0.00 -0.01 -0.04 0.93 0.83 3i22Z1 LEU 23 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 3i22Z1 LEU 24 H 0.01 0.52 0.01 -0.55 8.37 8.36 3i22Z1 LEU 24 HA -0.00 -0.08 0.44 -0.75 4.35 3.95 3i22Z1 LEU 24 HB2 0.01 0.21 0.27 -0.04 1.64 2.08 3i22Z1 LEU 24 HB3 0.00 -0.07 0.10 -0.04 1.64 1.63 3i22Z1 LEU 24 HG 0.00 -0.07 0.06 -0.04 1.64 1.59 3i22Z1 LEU 24 HD13 0.01 0.13 0.04 -0.04 0.93 1.07 3i22Z1 LEU 24 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 3i22Z1 GLY 25 H 0.00 0.16 -0.98 -0.55 8.43 7.06 3i22Z1 GLY 25 HA2 0.00 0.10 0.70 -0.51 4.01 4.30 3i22Z1 GLY 25 HA3 0.00 -0.00 0.21 -0.51 4.01 3.71 3i22Z1 LEU 26 H -0.00 0.24 0.01 -0.55 8.37 8.07 3i22Z1 LEU 26 HA -0.00 0.10 0.82 -0.75 4.35 4.51 3i22Z1 LEU 26 HB2 -0.01 0.01 0.15 -0.04 1.64 1.75 3i22Z1 LEU 26 HB3 -0.01 -0.05 0.08 -0.04 1.64 1.62 3i22Z1 LEU 26 HG -0.01 0.03 -0.03 -0.04 1.64 1.60 3i22Z1 LEU 26 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.76 3i22Z1 LEU 26 HD23 -0.01 0.01 0.07 -0.04 0.89 0.92 3i22Z1 GLY 27 H -0.00 0.32 -0.23 -0.55 8.43 7.97 3i22Z1 GLY 27 HA2 -0.01 -0.03 0.28 -0.51 4.01 3.74 3i22Z1 GLY 27 HA3 -0.01 0.03 0.25 -0.51 4.01 3.77 3i22Z1 LEU 28 H -0.00 0.20 -0.10 -0.55 8.37 7.92 3i22Z1 LEU 28 HA 0.01 -0.05 0.47 -0.75 4.35 4.03 3i22Z1 LEU 28 HB2 0.02 -0.25 0.06 -0.04 1.64 1.43 3i22Z1 LEU 28 HB3 0.02 0.26 -0.06 -0.04 1.64 1.82 3i22Z1 LEU 28 HG -0.01 0.05 0.10 -0.04 1.64 1.73 3i22Z1 LEU 28 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 3i22Z1 LEU 28 HD23 -0.01 0.04 -0.27 -0.04 0.89 0.62 3i22Z1 ARG 29 H -0.01 0.08 0.06 -0.55 8.46 8.04 3i22Z1 ARG 29 HA -0.00 0.14 0.51 -0.75 4.34 4.23 3i22Z1 ARG 29 HB2 -0.01 -0.10 0.20 -0.04 1.90 1.95 3i22Z1 ARG 29 HB3 -0.00 0.03 0.06 -0.04 1.80 1.85 3i22Z1 ARG 29 HG2 -0.01 0.04 0.02 -0.04 1.67 1.67 3i22Z1 ARG 29 HG3 -0.01 0.01 -0.03 -0.04 1.67 1.60 3i22Z1 ARG 29 HD2 -0.03 -0.01 0.04 -0.04 3.22 3.18 3i22Z1 ARG 29 HD3 -0.02 0.05 0.00 -0.04 3.22 3.20 3i22Z1 ARG 30 H 0.01 0.03 0.04 -0.55 8.46 7.99 3i22Z1 ARG 30 HA 0.01 0.08 0.25 -0.75 4.34 3.93 3i22Z1 ARG 30 HB2 0.03 0.03 -0.14 -0.04 1.90 1.77 3i22Z1 ARG 30 HB3 0.02 -0.04 0.10 -0.04 1.80 1.83 3i22Z1 ARG 30 HG2 0.01 0.05 0.02 -0.04 1.67 1.71 3i22Z1 ARG 30 HG3 0.01 -0.07 0.07 -0.04 1.67 1.64 3i22Z1 ARG 30 HD2 0.03 0.06 -0.03 -0.04 3.22 3.24 3i22Z1 ARG 30 HD3 0.01 0.03 0.00 -0.04 3.22 3.23 3i22Z1 ILE 31 H 0.01 0.14 0.03 -0.55 8.25 7.88 3i22Z1 ILE 31 HA -0.00 0.16 0.53 -0.75 4.18 4.11 3i22Z1 ILE 31 HB -0.00 -0.07 0.07 -0.04 1.89 1.84 3i22Z1 ILE 31 HG12 0.01 -0.02 0.09 -0.04 1.49 1.52 3i22Z1 ILE 31 HG13 0.01 0.06 0.14 -0.04 1.21 1.38 3i22Z1 ILE 31 HG23 0.00 0.01 -0.08 -0.04 0.93 0.82 3i22Z1 ILE 31 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 3i22Z1 GLY 32 H 0.01 0.64 -0.02 -0.55 8.43 8.51 3i22Z1 GLY 32 HA2 0.01 0.11 0.40 -0.51 4.01 4.02 3i22Z1 GLY 32 HA3 -0.00 -0.18 0.45 -0.51 4.01 3.76 3i22Z1 HIS 33 H 0.11 0.17 0.04 -0.55 8.41 8.19 3i22Z1 HIS 33 HA -0.01 0.10 0.47 -0.75 4.63 4.45 3i22Z1 HIS 33 HB2 -0.01 -0.08 0.08 -0.04 3.26 3.22 3i22Z1 HIS 33 HB3 -0.01 0.04 0.07 -0.04 3.20 3.25 3i22Z1 HIS 33 HD2 -0.01 -0.00 -0.10 -0.04 6.97 6.81 3i22Z1 HIS 33 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.71 3i22Z1 THR 34 H -0.00 -0.28 -0.71 -0.55 8.28 6.74 3i22Z1 THR 34 HA -0.04 0.38 0.47 -0.75 4.39 4.44 3i22Z1 THR 34 HB -0.16 0.11 0.29 -0.04 4.32 4.52 3i22Z1 THR 34 HG23 -0.05 -0.03 0.02 -0.04 1.22 1.12 3i22Z1 VAL 35 H 0.03 -0.08 -0.09 -0.55 8.24 7.56 3i22Z1 VAL 35 HA 0.09 0.09 0.26 -0.75 4.13 3.81 3i22Z1 VAL 35 HB 0.18 -0.11 0.06 -0.04 2.12 2.21 3i22Z1 VAL 35 HG13 0.03 0.05 0.03 -0.04 0.97 1.04 3i22Z1 VAL 35 HG23 0.08 0.04 -0.08 -0.04 0.95 0.95 3i22Z1 GLU 36 H 0.04 0.15 0.19 -0.55 8.60 8.43 3i22Z1 GLU 36 HA 0.00 0.16 0.87 -0.75 4.29 4.57 3i22Z1 GLU 36 HB2 -0.00 -0.02 0.02 -0.04 2.09 2.04 3i22Z1 GLU 36 HB3 0.01 -0.03 0.19 -0.04 1.99 2.12 3i22Z1 GLU 36 HG2 0.01 0.12 -0.39 -0.04 2.34 2.04 3i22Z1 GLU 36 HG3 -0.00 -0.02 -0.29 -0.04 2.34 1.98 3i22Z1 ARG 37 H 0.00 0.31 0.18 -0.55 8.46 8.40 3i22Z1 ARG 37 HA 0.01 0.12 0.66 -0.75 4.34 4.38 3i22Z1 ARG 37 HB2 0.00 0.03 0.12 -0.04 1.90 2.01 3i22Z1 ARG 37 HB3 0.00 -0.15 0.30 -0.04 1.80 1.91 3i22Z1 ARG 37 HG2 0.00 -0.04 0.07 -0.04 1.67 1.65 3i22Z1 ARG 37 HG3 0.00 -0.06 -0.03 -0.04 1.67 1.54 3i22Z1 ARG 37 HD2 0.01 0.13 0.03 -0.04 3.22 3.34 3i22Z1 ARG 37 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 3i22Z1 GLU 38 H 0.00 0.33 0.31 -0.55 8.60 8.69 3i22Z1 GLU 38 HA 0.00 0.11 0.49 -0.75 4.29 4.13 3i22Z1 GLU 38 HB2 0.00 0.04 -0.36 -0.04 2.09 1.73 3i22Z1 GLU 38 HB3 0.00 -0.17 0.02 -0.04 1.99 1.80 3i22Z1 GLU 38 HG2 0.00 0.12 0.20 -0.04 2.34 2.62 3i22Z1 GLU 38 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 3i22Z1 ASP 39 H 0.00 0.19 0.03 -0.55 8.40 8.08 3i22Z1 ASP 39 HA -0.00 0.19 0.86 -0.75 4.63 4.92 3i22Z1 ASP 39 HB2 -0.00 -0.05 -0.32 -0.04 2.71 2.29 3i22Z1 ASP 39 HB3 -0.00 0.23 0.13 -0.04 2.70 3.02 3i22Z1 THR 40 H -0.00 0.11 -0.06 -0.55 8.28 7.78 3i22Z1 THR 40 HA 0.00 0.34 0.92 -0.75 4.39 4.90 3i22Z1 THR 40 HB 0.00 -0.35 0.16 -0.04 4.32 4.09 3i22Z1 THR 40 HG23 0.00 0.01 0.09 -0.04 1.22 1.28 3i22Z1 PRO 41 HA 0.00 0.10 0.41 -0.51 4.44 4.44 3i22Z1 PRO 41 HB2 0.00 0.03 -0.04 -0.04 2.28 2.23 3i22Z1 PRO 41 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 3i22Z1 PRO 41 HG2 0.00 0.06 0.07 -0.04 2.03 2.12 3i22Z1 PRO 41 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 3i22Z1 PRO 41 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 3i22Z1 PRO 41 HD3 0.00 0.32 0.19 -0.04 3.65 4.12 3i22Z1 ALA 42 H 0.00 0.01 -0.62 -0.55 8.40 7.24 3i22Z1 ALA 42 HA 0.00 0.17 0.58 -0.75 4.34 4.34 3i22Z1 ALA 42 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 3i22Z1 ILE 43 H 0.00 0.08 0.05 -0.55 8.25 7.84 3i22Z1 ILE 43 HA 0.00 0.11 0.39 -0.75 4.18 3.92 3i22Z1 ILE 43 HB -0.00 0.08 0.08 -0.04 1.89 2.01 3i22Z1 ILE 43 HG12 0.00 0.04 -0.03 -0.04 1.49 1.46 3i22Z1 ILE 43 HG13 0.00 -0.16 0.16 -0.04 1.21 1.17 3i22Z1 ILE 43 HG23 0.00 0.02 0.04 -0.04 0.93 0.95 3i22Z1 ILE 43 HD13 -0.00 -0.01 -0.23 -0.04 0.88 0.60 3i22Z1 ARG 44 H -0.00 0.54 -0.40 -0.55 8.46 8.05 3i22Z1 ARG 44 HA -0.00 0.12 0.70 -0.75 4.34 4.40 3i22Z1 ARG 44 HB2 -0.00 0.03 -0.06 -0.04 1.90 1.82 3i22Z1 ARG 44 HB3 -0.00 -0.00 -0.06 -0.04 1.80 1.70 3i22Z1 ARG 44 HG2 0.00 0.00 -0.16 -0.04 1.67 1.47 3i22Z1 ARG 44 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.64 3i22Z1 ARG 44 HD2 -0.00 0.01 -0.15 -0.04 3.22 3.04 3i22Z1 ARG 44 HD3 -0.00 -0.02 -0.08 -0.04 3.22 3.09 3i22Z1 GLY 45 H 0.00 0.22 -0.56 -0.55 8.43 7.55 3i22Z1 GLY 45 HA2 0.01 0.01 0.59 -0.51 4.01 4.10 3i22Z1 GLY 45 HA3 0.01 0.13 0.39 -0.51 4.01 4.03 3i22Z1 MET 46 H 0.00 0.19 -0.48 -0.55 8.47 7.63 3i22Z1 MET 46 HA 0.01 0.08 0.58 -0.75 4.52 4.44 3i22Z1 MET 46 HB2 -0.00 0.19 0.04 -0.04 2.15 2.34 3i22Z1 MET 46 HB3 0.00 -0.02 -0.01 -0.04 2.03 1.96 3i22Z1 MET 46 HG2 0.01 -0.04 -0.04 -0.04 2.63 2.52 3i22Z1 MET 46 HG3 0.00 0.14 -0.04 -0.04 2.56 2.63 3i22Z1 MET 46 HE3 0.00 -0.03 -0.01 -0.04 2.10 2.02 3i22Z1 ILE 47 H -0.01 0.19 -0.33 -0.55 8.25 7.55 3i22Z1 ILE 47 HA -0.04 0.06 0.20 -0.75 4.18 3.65 3i22Z1 ILE 47 HB -0.01 0.15 0.11 -0.04 1.89 2.10 3i22Z1 ILE 47 HG12 -0.01 0.19 0.21 -0.04 1.49 1.83 3i22Z1 ILE 47 HG13 -0.01 -0.03 0.07 -0.04 1.21 1.19 3i22Z1 ILE 47 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.65 3i22Z1 ILE 47 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.78 3i22Z1 ASN 48 H -0.00 0.28 -0.27 -0.55 8.53 7.99 3i22Z1 ASN 48 HA 0.01 0.01 0.21 -0.75 4.76 4.23 3i22Z1 ASN 48 HB2 0.02 -0.03 0.05 -0.04 2.88 2.87 3i22Z1 ASN 48 HB3 0.01 0.03 0.06 -0.04 2.79 2.85 3i22Z1 ASN 48 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.94 3i22Z1 ASN 48 HD22 0.02 -0.05 -0.05 -0.04 7.74 7.62 3i22Z1 ALA 49 H 0.01 0.26 -0.73 -0.55 8.40 7.40 3i22Z1 ALA 49 HA 0.08 -0.00 0.48 -0.75 4.34 4.15 3i22Z1 ALA 49 HB3 0.07 0.04 0.09 -0.04 1.41 1.57 3i22Z1 VAL 50 H -0.07 0.41 -0.03 -0.55 8.24 8.01 3i22Z1 VAL 50 HA -0.50 0.07 0.67 -0.75 4.13 3.62 3i22Z1 VAL 50 HB -0.32 0.01 0.14 -0.04 2.12 1.91 3i22Z1 VAL 50 HG13 -0.19 -0.01 -0.04 -0.04 0.97 0.68 3i22Z1 VAL 50 HG23 -0.08 0.03 -0.04 -0.04 0.95 0.81 3i22Z1 SER 51 H -0.06 0.33 -0.55 -0.55 8.46 7.64 3i22Z1 SER 51 HA -0.09 0.12 0.26 -0.75 4.49 4.03 3i22Z1 SER 51 HB2 0.00 -0.04 -0.02 -0.04 3.95 3.85 3i22Z1 SER 51 HB3 0.01 0.12 -0.02 -0.04 3.93 4.00 3i22Z1 PHE 52 H 0.13 0.14 -0.09 -0.55 8.34 7.97 3i22Z1 PHE 52 HA -0.03 0.07 0.35 -0.75 4.62 4.25 3i22Z1 PHE 52 HB2 -0.03 -0.00 0.16 -0.04 3.15 3.23 3i22Z1 PHE 52 HB3 -0.03 -0.01 0.10 -0.04 3.06 3.07 3i22Z1 PHE 52 HD2 -0.06 0.01 -0.02 -0.04 7.28 7.16 3i22Z1 PHE 52 HE2 -0.22 0.05 -0.01 -0.04 7.38 7.15 3i22Z1 PHE 52 HZ -0.32 -0.09 -0.03 -0.04 7.32 6.85 3i22Z1 MET 53 H -0.34 0.19 -1.36 -0.55 8.47 6.41 3i22Z1 MET 53 HA -0.11 0.10 0.55 -0.75 4.52 4.30 3i22Z1 MET 53 HB2 -0.30 -0.01 0.15 -0.04 2.15 1.94 3i22Z1 MET 53 HB3 -0.17 0.03 0.21 -0.04 2.03 2.06 3i22Z1 MET 53 HG2 -0.33 0.11 -0.41 -0.04 2.63 1.95 3i22Z1 MET 53 HG3 -1.51 -0.16 -0.58 -0.04 2.56 0.27 3i22Z1 MET 53 HE3 -0.22 0.03 -0.00 -0.04 2.10 1.86 3i22Z1 VAL 54 H -0.09 0.39 0.08 -0.55 8.24 8.08 3i22Z1 VAL 54 HA -0.06 0.58 0.90 -0.75 4.13 4.79 3i22Z1 VAL 54 HB -0.05 -0.09 -0.02 -0.04 2.12 1.92 3i22Z1 VAL 54 HG13 -0.10 -0.01 -0.11 -0.04 0.97 0.72 3i22Z1 VAL 54 HG23 -0.09 -0.03 0.04 -0.04 0.95 0.84 3i22Z1 LYS 55 H -0.03 0.20 0.10 -0.55 8.42 8.14 3i22Z1 LYS 55 HA -0.02 0.13 0.83 -0.75 4.32 4.51 3i22Z1 LYS 55 HB2 -0.02 -0.01 -0.03 -0.04 1.87 1.77 3i22Z1 LYS 55 HB3 -0.02 -0.03 -0.04 -0.04 1.79 1.66 3i22Z1 LYS 55 HG2 -0.01 0.02 0.03 -0.04 1.46 1.47 3i22Z1 LYS 55 HG3 -0.01 -0.03 -0.05 -0.04 1.46 1.33 3i22Z1 LYS 55 HD2 -0.01 -0.04 -0.29 -0.04 1.69 1.31 3i22Z1 LYS 55 HD3 -0.01 0.05 -0.16 -0.04 1.68 1.51 3i22Z1 LYS 55 HE2 -0.01 0.04 -0.07 -0.04 2.99 2.91 3i22Z1 LYS 55 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 3i22Z1 VAL 56 H -0.01 0.17 0.11 -0.55 8.24 7.95 3i22Z1 VAL 56 HA -0.02 0.39 1.07 -0.75 4.13 4.82 3i22Z1 VAL 56 HB -0.01 -0.04 0.08 -0.04 2.12 2.10 3i22Z1 VAL 56 HG13 -0.01 -0.02 -0.30 -0.04 0.97 0.60 3i22Z1 VAL 56 HG23 -0.02 0.02 -0.18 -0.04 0.95 0.73 3i22Z1 GLU 57 H -0.01 0.48 0.23 -0.55 8.60 8.75 3i22Z1 GLU 57 HA -0.01 0.15 0.90 -0.75 4.29 4.58 3i22Z1 GLU 57 HB2 -0.01 0.05 -0.05 -0.04 2.09 2.03 3i22Z1 GLU 57 HB3 -0.01 -0.07 0.16 -0.04 1.99 2.03 3i22Z1 GLU 57 HG2 -0.01 -0.05 -0.14 -0.04 2.34 2.10 3i22Z1 GLU 57 HG3 -0.01 0.01 0.02 -0.04 2.34 2.31 3i22Z1 GLU 58 H -0.01 0.23 0.07 -0.55 8.60 8.34 3i22Z1 GLU 58 HA -0.01 0.18 0.54 -0.75 4.29 4.26 3i22Z1 GLU 58 HB2 -0.00 0.05 0.02 -0.04 2.09 2.11 3i22Z1 GLU 58 HB3 -0.00 0.02 0.07 -0.04 1.99 2.04 3i22Z1 GLU 58 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.30 3i22Z1 GLU 58 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30