============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 9 0.840 -1.302 -0.805 5.932 -99.200 -91.000 TYR 29 0.840 -2.244 -1.312 -10.445 -99.200 -91.000 TYR 49 0.840 0.007 -5.560 8.351 -99.200 -91.000 PHE 51 1.000 1.644 4.067 3.808 -99.200 -91.000 PHE 54 1.000 0.375 5.106 -7.085 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4eA3 GLY 1 HA2 0.00 -0.10 0.18 -0.51 4.01 3.59 1x4eA3 GLY 1 HA3 0.01 0.01 0.09 -0.51 4.01 3.60 1x4eA3 SER 2 H 0.00 0.09 0.03 -0.55 8.46 8.04 1x4eA3 SER 2 HA -0.00 0.12 0.74 -0.75 4.49 4.60 1x4eA3 SER 2 HB2 -0.00 0.05 0.01 -0.04 3.95 3.96 1x4eA3 SER 2 HB3 -0.00 -0.05 0.13 -0.04 3.93 3.97 1x4eA3 SER 3 H -0.01 0.17 0.10 -0.55 8.46 8.18 1x4eA3 SER 3 HA -0.01 -0.05 0.35 -0.75 4.49 4.03 1x4eA3 SER 3 HB2 -0.01 0.20 -0.06 -0.04 3.95 4.05 1x4eA3 SER 3 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.97 1x4eA3 GLY 4 H -0.01 0.11 -0.12 -0.55 8.43 7.86 1x4eA3 GLY 4 HA2 -0.01 -0.05 0.33 -0.51 4.01 3.78 1x4eA3 GLY 4 HA3 -0.00 0.15 0.42 -0.51 4.01 4.08 1x4eA3 SER 5 H -0.01 0.26 0.20 -0.55 8.46 8.36 1x4eA3 SER 5 HA 0.02 0.10 0.53 -0.75 4.49 4.39 1x4eA3 SER 5 HB2 0.01 0.01 -0.19 -0.04 3.95 3.74 1x4eA3 SER 5 HB3 0.02 -0.10 0.04 -0.04 3.93 3.84 1x4eA3 SER 6 H 0.05 0.20 0.17 -0.55 8.46 8.33 1x4eA3 SER 6 HA 0.02 0.17 0.83 -0.75 4.49 4.75 1x4eA3 SER 6 HB2 0.18 -0.13 0.16 -0.04 3.95 4.12 1x4eA3 SER 6 HB3 0.08 -0.08 -0.25 -0.04 3.93 3.64 1x4eA3 GLY 7 H 0.05 0.01 0.00 -0.55 8.43 7.95 1x4eA3 GLY 7 HA2 -0.01 0.09 0.58 -0.51 4.01 4.17 1x4eA3 GLY 7 HA3 0.03 0.03 0.25 -0.51 4.01 3.82 1x4eA3 LEU 8 H -0.29 0.43 0.29 -0.55 8.37 8.25 1x4eA3 LEU 8 HA -0.17 0.25 1.05 -0.75 4.35 4.73 1x4eA3 LEU 8 HB2 -0.10 -0.05 0.15 -0.04 1.64 1.60 1x4eA3 LEU 8 HB3 -0.11 -0.03 0.04 -0.04 1.64 1.50 1x4eA3 LEU 8 HG -0.10 0.04 -0.26 -0.04 1.64 1.28 1x4eA3 LEU 8 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.78 1x4eA3 LEU 8 HD23 -0.16 0.04 -0.15 -0.04 0.89 0.58 1x4eA3 TYR 9 H -0.05 0.54 0.30 -0.55 8.29 8.53 1x4eA3 TYR 9 HA -0.15 0.39 1.07 -0.75 4.56 5.12 1x4eA3 TYR 9 HB2 -0.15 -0.06 -0.11 -0.04 3.06 2.70 1x4eA3 TYR 9 HB3 -0.06 -0.09 0.19 -0.04 2.98 2.97 1x4eA3 TYR 9 HD2 0.20 -0.00 -0.17 -0.04 7.15 7.14 1x4eA3 TYR 9 HE2 -0.04 0.00 -0.14 -0.04 6.85 6.63 1x4eA3 ILE 10 H -0.20 0.60 0.25 -0.55 8.25 8.35 1x4eA3 ILE 10 HA 0.01 0.37 1.04 -0.75 4.18 4.85 1x4eA3 ILE 10 HB -0.08 -0.10 0.11 -0.04 1.89 1.79 1x4eA3 ILE 10 HG12 -0.07 0.06 -0.11 -0.04 1.49 1.33 1x4eA3 ILE 10 HG13 -0.05 -0.03 -0.16 -0.04 1.21 0.93 1x4eA3 ILE 10 HG23 -0.02 0.05 -0.24 -0.04 0.93 0.68 1x4eA3 ILE 10 HD13 -0.09 0.01 -0.16 -0.04 0.88 0.60 1x4eA3 ARG 11 H 0.10 0.73 0.37 -0.55 8.46 9.10 1x4eA3 ARG 11 HA 0.24 0.13 0.93 -0.75 4.34 4.89 1x4eA3 ARG 11 HB2 0.17 -0.01 0.15 -0.04 1.90 2.17 1x4eA3 ARG 11 HB3 0.33 -0.03 0.18 -0.04 1.80 2.24 1x4eA3 ARG 11 HG2 0.36 -0.02 -0.02 -0.04 1.67 1.94 1x4eA3 ARG 11 HG3 0.46 -0.09 -0.18 -0.04 1.67 1.82 1x4eA3 ARG 11 HD2 0.21 0.06 -0.03 -0.04 3.22 3.43 1x4eA3 ARG 11 HD3 0.13 -0.01 0.03 -0.04 3.22 3.33 1x4eA3 GLY 12 H 0.10 0.34 0.32 -0.55 8.43 8.64 1x4eA3 GLY 12 HA2 -0.00 0.00 0.45 -0.51 4.01 3.96 1x4eA3 GLY 12 HA3 0.03 0.04 0.54 -0.51 4.01 4.10 1x4eA3 LEU 13 H -0.08 0.04 -0.00 -0.55 8.37 7.77 1x4eA3 LEU 13 HA -0.03 0.26 0.75 -0.75 4.35 4.57 1x4eA3 LEU 13 HB2 -0.09 0.03 -0.07 -0.04 1.64 1.47 1x4eA3 LEU 13 HB3 -0.05 -0.09 0.05 -0.04 1.64 1.50 1x4eA3 LEU 13 HG -0.07 -0.00 -0.75 -0.04 1.64 0.77 1x4eA3 LEU 13 HD13 -0.06 0.02 -0.41 -0.04 0.93 0.44 1x4eA3 LEU 13 HD23 -0.03 0.10 -0.64 -0.04 0.89 0.28 1x4eA3 GLN 14 H -0.05 0.09 0.11 -0.55 8.47 8.09 1x4eA3 GLN 14 HA -0.04 0.32 0.93 -0.75 4.36 4.83 1x4eA3 GLN 14 HB2 -0.03 -0.03 0.03 -0.04 2.15 2.08 1x4eA3 GLN 14 HB3 -0.02 -0.17 0.04 -0.04 2.02 1.83 1x4eA3 GLN 14 HG2 -0.02 0.17 -0.14 -0.04 2.40 2.37 1x4eA3 GLN 14 HG3 -0.02 0.01 -0.08 -0.04 2.39 2.27 1x4eA3 GLN 14 HE21 -0.02 0.10 0.08 -0.04 6.97 7.08 1x4eA3 GLN 14 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.65 1x4eA3 PRO 15 HA -0.04 0.36 0.29 -0.51 4.44 4.54 1x4eA3 PRO 15 HB2 -0.02 0.01 0.00 -0.04 2.28 2.22 1x4eA3 PRO 15 HB3 -0.03 0.10 0.12 -0.04 2.02 2.17 1x4eA3 PRO 15 HG2 -0.02 0.00 0.04 -0.04 2.03 2.01 1x4eA3 PRO 15 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 1x4eA3 PRO 15 HD2 -0.02 0.06 0.23 -0.04 3.68 3.90 1x4eA3 PRO 15 HD3 -0.03 0.23 0.20 -0.04 3.65 4.00 1x4eA3 GLY 16 H -0.02 0.05 -0.34 -0.55 8.43 7.58 1x4eA3 GLY 16 HA2 -0.02 0.22 0.66 -0.51 4.01 4.36 1x4eA3 GLY 16 HA3 -0.02 -0.01 0.23 -0.51 4.01 3.70 1x4eA3 THR 17 H -0.03 0.23 -0.49 -0.55 8.28 7.44 1x4eA3 THR 17 HA -0.02 -0.05 0.34 -0.75 4.39 3.91 1x4eA3 THR 17 HB -0.04 0.07 0.03 -0.04 4.32 4.35 1x4eA3 THR 17 HG23 -0.03 -0.01 -0.16 -0.04 1.22 0.99 1x4eA3 THR 18 H -0.01 0.03 0.20 -0.55 8.28 7.95 1x4eA3 THR 18 HA -0.01 0.32 0.90 -0.75 4.39 4.85 1x4eA3 THR 18 HB -0.01 -0.21 0.14 -0.04 4.32 4.20 1x4eA3 THR 18 HG23 -0.01 0.07 0.01 -0.04 1.22 1.25 1x4eA3 ASP 19 H -0.01 0.24 0.17 -0.55 8.40 8.26 1x4eA3 ASP 19 HA 0.00 0.05 0.36 -0.75 4.63 4.29 1x4eA3 ASP 19 HB2 -0.00 -0.02 0.14 -0.04 2.71 2.78 1x4eA3 ASP 19 HB3 -0.00 0.14 0.11 -0.04 2.70 2.90 1x4eA3 GLN 20 H -0.01 0.11 -0.09 -0.55 8.47 7.94 1x4eA3 GLN 20 HA -0.01 0.12 0.46 -0.75 4.36 4.16 1x4eA3 GLN 20 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.17 1x4eA3 GLN 20 HB3 -0.01 0.07 -0.05 -0.04 2.02 1.98 1x4eA3 GLN 20 HG2 -0.01 0.06 0.03 -0.04 2.40 2.44 1x4eA3 GLN 20 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.37 1x4eA3 GLN 20 HE21 -0.01 -0.14 0.08 -0.04 6.97 6.86 1x4eA3 GLN 20 HE22 -0.01 0.06 0.04 -0.04 7.69 7.75 1x4eA3 ASP 21 H -0.01 0.02 -0.28 -0.55 8.40 7.59 1x4eA3 ASP 21 HA -0.01 0.06 0.28 -0.75 4.63 4.21 1x4eA3 ASP 21 HB2 -0.01 -0.07 0.15 -0.04 2.71 2.74 1x4eA3 ASP 21 HB3 -0.02 0.19 0.06 -0.04 2.70 2.89 1x4eA3 LEU 22 H -0.01 0.27 -0.84 -0.55 8.37 7.24 1x4eA3 LEU 22 HA -0.03 0.08 0.43 -0.75 4.35 4.07 1x4eA3 LEU 22 HB2 -0.01 0.16 0.10 -0.04 1.64 1.85 1x4eA3 LEU 22 HB3 -0.01 0.01 -0.10 -0.04 1.64 1.50 1x4eA3 LEU 22 HG -0.01 0.18 -0.05 -0.04 1.64 1.72 1x4eA3 LEU 22 HD13 0.02 -0.05 -0.25 -0.04 0.93 0.61 1x4eA3 LEU 22 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 1x4eA3 VAL 23 H -0.02 0.29 0.05 -0.55 8.24 8.01 1x4eA3 VAL 23 HA -0.06 0.03 0.30 -0.75 4.13 3.66 1x4eA3 VAL 23 HB -0.02 0.08 0.19 -0.04 2.12 2.33 1x4eA3 VAL 23 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.76 1x4eA3 VAL 23 HG23 -0.04 -0.01 0.05 -0.04 0.95 0.91 1x4eA3 LYS 24 H -0.02 0.41 -0.30 -0.55 8.42 7.96 1x4eA3 LYS 24 HA 0.01 0.02 0.43 -0.75 4.32 4.03 1x4eA3 LYS 24 HB2 0.01 -0.01 0.05 -0.04 1.87 1.88 1x4eA3 LYS 24 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.73 1x4eA3 LYS 24 HG2 -0.01 0.33 -0.06 -0.04 1.46 1.68 1x4eA3 LYS 24 HG3 0.01 0.00 -0.36 -0.04 1.46 1.07 1x4eA3 LYS 24 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.57 1x4eA3 LYS 24 HD3 -0.00 -0.09 -0.01 -0.04 1.68 1.53 1x4eA3 LYS 24 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 1x4eA3 LYS 24 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 1x4eA3 LEU 25 H -0.03 0.27 -0.54 -0.55 8.37 7.52 1x4eA3 LEU 25 HA -0.05 0.02 0.35 -0.75 4.35 3.91 1x4eA3 LEU 25 HB2 -0.05 0.07 0.23 -0.04 1.64 1.85 1x4eA3 LEU 25 HB3 -0.09 -0.03 -0.07 -0.04 1.64 1.41 1x4eA3 LEU 25 HG -0.08 -0.01 0.01 -0.04 1.64 1.51 1x4eA3 LEU 25 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 1x4eA3 LEU 25 HD23 -0.06 -0.03 -0.08 -0.04 0.89 0.68 1x4eA3 CYS 26 H -0.06 0.32 -0.46 -0.55 8.50 7.75 1x4eA3 CYS 26 HA -0.77 0.16 0.61 -0.75 4.58 3.83 1x4eA3 CYS 26 HB2 0.21 0.00 -0.07 -0.04 2.97 3.07 1x4eA3 CYS 26 HB3 -0.01 -0.05 0.08 -0.04 2.97 2.94 1x4eA3 GLN 27 H 0.05 0.20 -0.10 -0.55 8.47 8.08 1x4eA3 GLN 27 HA -0.00 0.04 0.49 -0.75 4.36 4.13 1x4eA3 GLN 27 HB2 0.00 -0.06 -0.10 -0.04 2.15 1.95 1x4eA3 GLN 27 HB3 0.05 0.01 0.21 -0.04 2.02 2.25 1x4eA3 GLN 27 HG2 0.06 0.05 -0.23 -0.04 2.40 2.23 1x4eA3 GLN 27 HG3 0.02 -0.03 -0.14 -0.04 2.39 2.20 1x4eA3 GLN 27 HE21 -0.01 -0.00 -0.08 -0.04 6.97 6.84 1x4eA3 GLN 27 HE22 0.00 -0.04 -0.05 -0.04 7.69 7.56 1x4eA3 PRO 28 HA 0.08 0.07 0.34 -0.51 4.44 4.42 1x4eA3 PRO 28 HB2 0.02 0.04 0.03 -0.04 2.28 2.32 1x4eA3 PRO 28 HB3 0.06 -0.01 0.07 -0.04 2.02 2.10 1x4eA3 PRO 28 HG2 0.31 0.07 -0.12 -0.04 2.03 2.25 1x4eA3 PRO 28 HG3 0.13 0.03 0.01 -0.04 2.03 2.16 1x4eA3 PRO 28 HD2 0.24 0.07 0.01 -0.04 3.68 3.95 1x4eA3 PRO 28 HD3 0.11 0.08 0.14 -0.04 3.65 3.93 1x4eA3 TYR 29 H 0.46 0.11 -1.30 -0.55 8.29 7.01 1x4eA3 TYR 29 HA 0.06 0.10 0.56 -0.75 4.56 4.53 1x4eA3 TYR 29 HB2 0.26 0.27 0.02 -0.04 3.06 3.57 1x4eA3 TYR 29 HB3 0.05 -0.05 -0.07 -0.04 2.98 2.87 1x4eA3 TYR 29 HD2 0.02 -0.10 -0.27 -0.04 7.15 6.77 1x4eA3 TYR 29 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 1x4eA3 GLY 30 H 0.35 0.47 -0.01 -0.55 8.43 8.70 1x4eA3 GLY 30 HA2 0.18 0.05 0.28 -0.51 4.01 4.02 1x4eA3 GLY 30 HA3 0.46 -0.03 0.36 -0.51 4.01 4.29 1x4eA3 LYS 31 H 0.22 0.07 0.13 -0.55 8.42 8.29 1x4eA3 LYS 31 HA -0.08 0.19 0.73 -0.75 4.32 4.40 1x4eA3 LYS 31 HB2 0.05 0.01 0.14 -0.04 1.87 2.03 1x4eA3 LYS 31 HB3 0.01 -0.19 0.09 -0.04 1.79 1.66 1x4eA3 LYS 31 HG2 -0.03 0.02 -0.05 -0.04 1.46 1.36 1x4eA3 LYS 31 HG3 -0.02 0.08 0.03 -0.04 1.46 1.51 1x4eA3 LYS 31 HD2 0.02 -0.02 0.00 -0.04 1.69 1.66 1x4eA3 LYS 31 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1x4eA3 LYS 31 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1x4eA3 LYS 31 HE3 0.01 0.03 -0.02 -0.04 2.99 2.96 1x4eA3 ILE 32 H -0.25 0.25 0.16 -0.55 8.25 7.86 1x4eA3 ILE 32 HA -0.69 0.17 1.00 -0.75 4.18 3.91 1x4eA3 ILE 32 HB -0.25 -0.03 0.10 -0.04 1.89 1.67 1x4eA3 ILE 32 HG12 -1.39 -0.00 -0.30 -0.04 1.49 -0.24 1x4eA3 ILE 32 HG13 -0.63 0.10 -0.23 -0.04 1.21 0.40 1x4eA3 ILE 32 HG23 -0.21 -0.03 -0.27 -0.04 0.93 0.37 1x4eA3 ILE 32 HD13 -0.15 -0.05 -0.25 -0.04 0.88 0.39 1x4eA3 VAL 33 H -0.12 0.24 0.12 -0.55 8.24 7.93 1x4eA3 VAL 33 HA -0.04 0.03 0.36 -0.75 4.13 3.73 1x4eA3 VAL 33 HB 0.02 -0.05 -0.03 -0.04 2.12 2.01 1x4eA3 VAL 33 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.85 1x4eA3 VAL 33 HG23 0.02 0.02 -0.39 -0.04 0.95 0.55 1x4eA3 SER 34 H -0.01 0.27 0.07 -0.55 8.46 8.24 1x4eA3 SER 34 HA -0.01 0.16 0.62 -0.75 4.49 4.50 1x4eA3 SER 34 HB2 0.02 -0.05 -0.24 -0.04 3.95 3.63 1x4eA3 SER 34 HB3 0.03 -0.02 -0.14 -0.04 3.93 3.76 1x4eA3 THR 35 H 0.01 0.21 0.15 -0.55 8.28 8.10 1x4eA3 THR 35 HA 0.08 0.17 1.04 -0.75 4.39 4.92 1x4eA3 THR 35 HB 0.02 0.05 0.06 -0.04 4.32 4.41 1x4eA3 THR 35 HG23 -0.03 -0.02 -0.16 -0.04 1.22 0.98 1x4eA3 LYS 36 H 0.15 0.57 0.18 -0.55 8.42 8.77 1x4eA3 LYS 36 HA 0.03 0.14 0.95 -0.75 4.32 4.68 1x4eA3 LYS 36 HB2 -0.00 0.06 -0.11 -0.04 1.87 1.78 1x4eA3 LYS 36 HB3 0.04 -0.04 0.04 -0.04 1.79 1.80 1x4eA3 LYS 36 HG2 -0.11 0.00 -0.11 -0.04 1.46 1.20 1x4eA3 LYS 36 HG3 0.00 -0.05 -0.47 -0.04 1.46 0.90 1x4eA3 LYS 36 HD2 -0.01 0.05 -0.12 -0.04 1.69 1.58 1x4eA3 LYS 36 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 1x4eA3 LYS 36 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1x4eA3 LYS 36 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 1x4eA3 ALA 37 H 0.02 0.16 0.10 -0.55 8.40 8.13 1x4eA3 ALA 37 HA 0.02 0.02 0.78 -0.75 4.34 4.41 1x4eA3 ALA 37 HB3 -0.00 0.01 -0.12 -0.04 1.41 1.26 1x4eA3 ILE 38 H 0.03 0.36 0.21 -0.55 8.25 8.30 1x4eA3 ILE 38 HA 0.07 0.08 0.47 -0.75 4.18 4.05 1x4eA3 ILE 38 HB 0.21 -0.10 0.14 -0.04 1.89 2.10 1x4eA3 ILE 38 HG12 0.04 0.00 -0.29 -0.04 1.49 1.21 1x4eA3 ILE 38 HG13 0.27 0.01 -0.15 -0.04 1.21 1.30 1x4eA3 ILE 38 HG23 0.29 -0.00 -0.14 -0.04 0.93 1.04 1x4eA3 ILE 38 HD13 0.14 0.04 -0.18 -0.04 0.88 0.84 1x4eA3 LEU 39 H 0.04 0.27 0.25 -0.55 8.37 8.39 1x4eA3 LEU 39 HA -0.01 -0.12 0.94 -0.75 4.35 4.41 1x4eA3 LEU 39 HB2 0.01 0.09 0.06 -0.04 1.64 1.76 1x4eA3 LEU 39 HB3 -0.00 0.04 0.06 -0.04 1.64 1.69 1x4eA3 LEU 39 HG 0.01 0.23 -0.07 -0.04 1.64 1.76 1x4eA3 LEU 39 HD13 -0.00 0.01 0.04 -0.04 0.93 0.95 1x4eA3 LEU 39 HD23 -0.01 -0.07 -0.19 -0.04 0.89 0.58 1x4eA3 ASP 40 H -0.00 -0.01 -0.02 -0.55 8.40 7.82 1x4eA3 ASP 40 HA 0.03 0.18 0.42 -0.75 4.63 4.51 1x4eA3 ASP 40 HB2 -0.00 -0.08 0.09 -0.04 2.71 2.67 1x4eA3 ASP 40 HB3 0.01 -0.24 0.08 -0.04 2.70 2.51 1x4eA3 LYS 41 H 0.02 0.10 0.19 -0.55 8.42 8.18 1x4eA3 LYS 41 HA 0.01 0.25 0.64 -0.75 4.32 4.46 1x4eA3 LYS 41 HB2 0.01 0.07 0.07 -0.04 1.87 1.98 1x4eA3 LYS 41 HB3 0.02 0.04 0.09 -0.04 1.79 1.89 1x4eA3 LYS 41 HG2 0.02 -0.21 0.16 -0.04 1.46 1.39 1x4eA3 LYS 41 HG3 0.01 0.06 -0.11 -0.04 1.46 1.38 1x4eA3 LYS 41 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 1x4eA3 LYS 41 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 1x4eA3 LYS 41 HE2 0.02 -0.05 0.03 -0.04 2.99 2.95 1x4eA3 LYS 41 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1x4eA3 THR 42 H 0.01 -0.13 0.03 -0.55 8.28 7.65 1x4eA3 THR 42 HA 0.00 0.27 0.74 -0.75 4.39 4.65 1x4eA3 THR 42 HB 0.01 -0.15 0.16 -0.04 4.32 4.30 1x4eA3 THR 42 HG23 0.00 0.03 -0.04 -0.04 1.22 1.17 1x4eA3 THR 43 H 0.00 -0.02 0.07 -0.55 8.28 7.79 1x4eA3 THR 43 HA -0.00 0.22 0.50 -0.75 4.39 4.36 1x4eA3 THR 43 HB -0.01 0.08 0.01 -0.04 4.32 4.36 1x4eA3 THR 43 HG23 -0.00 0.03 0.01 -0.04 1.22 1.22 1x4eA3 ASN 44 H 0.00 -0.19 -0.31 -0.55 8.53 7.49 1x4eA3 ASN 44 HA 0.00 0.04 0.25 -0.75 4.76 4.30 1x4eA3 ASN 44 HB2 -0.00 0.24 -0.24 -0.04 2.88 2.83 1x4eA3 ASN 44 HB3 -0.00 -0.06 0.16 -0.04 2.79 2.85 1x4eA3 ASN 44 HD21 0.00 0.05 -1.07 -0.04 7.03 5.96 1x4eA3 ASN 44 HD22 0.00 0.31 -0.45 -0.04 7.74 7.56 1x4eA3 LYS 45 H -0.01 -0.08 -0.47 -0.55 8.42 7.31 1x4eA3 LYS 45 HA -0.02 0.33 0.80 -0.75 4.32 4.68 1x4eA3 LYS 45 HB2 -0.02 -0.13 0.04 -0.04 1.87 1.71 1x4eA3 LYS 45 HB3 -0.03 0.02 0.18 -0.04 1.79 1.93 1x4eA3 LYS 45 HG2 -0.01 0.13 -0.07 -0.04 1.46 1.46 1x4eA3 LYS 45 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.33 1x4eA3 LYS 45 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.60 1x4eA3 LYS 45 HD3 -0.02 0.05 0.00 -0.04 1.68 1.67 1x4eA3 LYS 45 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 1x4eA3 LYS 45 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1x4eA3 CYS 46 H -0.03 0.28 -0.29 -0.55 8.50 7.92 1x4eA3 CYS 46 HA -0.05 0.17 0.43 -0.75 4.58 4.38 1x4eA3 CYS 46 HB2 -0.04 0.11 -0.01 -0.04 2.97 2.98 1x4eA3 CYS 46 HB3 -0.06 0.09 -0.04 -0.04 2.97 2.92 1x4eA3 LYS 47 H -0.06 0.08 0.05 -0.55 8.42 7.93 1x4eA3 LYS 47 HA -0.10 0.00 0.23 -0.75 4.32 3.69 1x4eA3 LYS 47 HB2 -0.13 0.00 -0.13 -0.04 1.87 1.57 1x4eA3 LYS 47 HB3 0.01 0.04 -0.06 -0.04 1.79 1.74 1x4eA3 LYS 47 HG2 0.02 -0.20 -0.22 -0.04 1.46 1.02 1x4eA3 LYS 47 HG3 0.08 0.05 -0.66 -0.04 1.46 0.88 1x4eA3 LYS 47 HD2 0.23 0.06 -0.11 -0.04 1.69 1.83 1x4eA3 LYS 47 HD3 0.08 -0.12 -0.05 -0.04 1.68 1.55 1x4eA3 LYS 47 HE2 0.10 0.27 -0.31 -0.04 2.99 3.01 1x4eA3 LYS 47 HE3 0.15 0.03 -0.11 -0.04 2.99 3.01 1x4eA3 GLY 48 H -0.38 -0.03 -0.46 -0.55 8.43 7.01 1x4eA3 GLY 48 HA2 -0.26 0.04 0.16 -0.51 4.01 3.45 1x4eA3 GLY 48 HA3 -0.49 0.20 0.92 -0.51 4.01 4.13 1x4eA3 TYR 49 H -0.32 0.06 0.14 -0.55 8.29 7.62 1x4eA3 TYR 49 HA -0.15 0.42 0.90 -0.75 4.56 4.98 1x4eA3 TYR 49 HB2 -0.25 -0.06 -0.12 -0.04 3.06 2.59 1x4eA3 TYR 49 HB3 -0.53 0.06 -0.08 -0.04 2.98 2.39 1x4eA3 TYR 49 HD2 0.12 0.01 -0.12 -0.04 7.15 7.12 1x4eA3 TYR 49 HE2 0.09 0.01 -0.13 -0.04 6.85 6.77 1x4eA3 GLY 50 H -0.26 0.59 0.26 -0.55 8.43 8.48 1x4eA3 GLY 50 HA2 -0.04 -0.01 1.02 -0.51 4.01 4.48 1x4eA3 GLY 50 HA3 -0.07 0.06 0.28 -0.51 4.01 3.77 1x4eA3 PHE 51 H 0.10 0.44 0.26 -0.55 8.34 8.60 1x4eA3 PHE 51 HA -0.03 0.45 1.15 -0.75 4.62 5.44 1x4eA3 PHE 51 HB2 0.00 0.05 0.14 -0.04 3.15 3.29 1x4eA3 PHE 51 HB3 0.02 -0.21 0.17 -0.04 3.06 2.99 1x4eA3 PHE 51 HD2 0.15 -0.05 -0.12 -0.04 7.28 7.22 1x4eA3 PHE 51 HE2 0.14 -0.04 -0.11 -0.04 7.38 7.34 1x4eA3 PHE 51 HZ 0.07 0.03 -0.11 -0.04 7.32 7.28 1x4eA3 VAL 52 H -0.32 0.51 0.28 -0.55 8.24 8.17 1x4eA3 VAL 52 HA 0.06 0.13 0.92 -0.75 4.13 4.48 1x4eA3 VAL 52 HB 0.05 -0.04 0.07 -0.04 2.12 2.16 1x4eA3 VAL 52 HG13 0.10 0.01 -0.25 -0.04 0.97 0.79 1x4eA3 VAL 52 HG23 -0.01 0.09 -0.44 -0.04 0.95 0.55 1x4eA3 ASP 53 H 0.10 0.61 0.28 -0.55 8.40 8.85 1x4eA3 ASP 53 HA 0.16 0.23 0.78 -0.75 4.63 5.04 1x4eA3 ASP 53 HB2 0.11 0.05 0.20 -0.04 2.71 3.03 1x4eA3 ASP 53 HB3 0.12 0.04 -0.02 -0.04 2.70 2.80 1x4eA3 PHE 54 H 0.29 0.33 0.22 -0.55 8.34 8.63 1x4eA3 PHE 54 HA 0.01 0.21 1.15 -0.75 4.62 5.24 1x4eA3 PHE 54 HB2 0.00 0.04 0.27 -0.04 3.15 3.41 1x4eA3 PHE 54 HB3 0.01 -0.18 0.22 -0.04 3.06 3.08 1x4eA3 PHE 54 HD2 -0.00 -0.06 -0.18 -0.04 7.28 7.00 1x4eA3 PHE 54 HE2 -0.00 -0.05 -0.27 -0.04 7.38 7.02 1x4eA3 PHE 54 HZ -0.01 0.18 -0.08 -0.04 7.32 7.37 1x4eA3 ASP 55 H 0.09 0.51 0.20 -0.55 8.40 8.66 1x4eA3 ASP 55 HA 0.05 0.11 0.47 -0.75 4.63 4.51 1x4eA3 ASP 55 HB2 0.03 0.04 0.12 -0.04 2.71 2.85 1x4eA3 ASP 55 HB3 0.02 -0.01 0.05 -0.04 2.70 2.71 1x4eA3 SER 56 H 0.18 0.09 -0.47 -0.55 8.46 7.72 1x4eA3 SER 56 HA 0.06 0.22 0.54 -0.75 4.49 4.56 1x4eA3 SER 56 HB2 0.08 -0.09 -0.05 -0.04 3.95 3.85 1x4eA3 SER 56 HB3 0.04 -0.02 0.08 -0.04 3.93 3.99 1x4eA3 PRO 57 HA -0.00 0.22 0.17 -0.51 4.44 4.32 1x4eA3 PRO 57 HB2 -0.00 0.08 -0.07 -0.04 2.28 2.24 1x4eA3 PRO 57 HB3 0.01 0.00 -0.13 -0.04 2.02 1.86 1x4eA3 PRO 57 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1x4eA3 PRO 57 HG3 0.01 0.14 0.01 -0.04 2.03 2.16 1x4eA3 PRO 57 HD2 0.03 0.14 0.22 -0.04 3.68 4.03 1x4eA3 PRO 57 HD3 0.03 0.21 0.11 -0.04 3.65 3.96 1x4eA3 SER 58 H 0.01 0.18 -0.08 -0.55 8.46 8.02 1x4eA3 SER 58 HA -0.03 0.13 0.43 -0.75 4.49 4.27 1x4eA3 SER 58 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 1x4eA3 SER 58 HB3 0.01 0.03 -0.05 -0.04 3.93 3.87 1x4eA3 ALA 59 H -0.01 0.04 -0.74 -0.55 8.40 7.14 1x4eA3 ALA 59 HA -0.03 0.22 0.63 -0.75 4.34 4.41 1x4eA3 ALA 59 HB3 0.17 0.00 0.06 -0.04 1.41 1.61 1x4eA3 ALA 60 H -0.21 0.25 0.02 -0.55 8.40 7.90 1x4eA3 ALA 60 HA -1.22 0.09 0.38 -0.75 4.34 2.83 1x4eA3 ALA 60 HB3 -0.21 0.08 0.14 -0.04 1.41 1.37 1x4eA3 GLN 61 H -0.15 0.41 -0.15 -0.55 8.47 8.04 1x4eA3 GLN 61 HA -0.09 -0.01 0.30 -0.75 4.36 3.81 1x4eA3 GLN 61 HB2 -0.06 0.07 0.01 -0.04 2.15 2.13 1x4eA3 GLN 61 HB3 -0.04 -0.00 -0.05 -0.04 2.02 1.89 1x4eA3 GLN 61 HG2 -0.05 -0.06 0.05 -0.04 2.40 2.29 1x4eA3 GLN 61 HG3 -0.05 0.27 0.10 -0.04 2.39 2.67 1x4eA3 GLN 61 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.87 1x4eA3 GLN 61 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.62 1x4eA3 LYS 62 H -0.10 0.23 -0.49 -0.55 8.42 7.51 1x4eA3 LYS 62 HA -0.02 -0.01 0.30 -0.75 4.32 3.83 1x4eA3 LYS 62 HB2 -0.03 0.05 0.13 -0.04 1.87 1.97 1x4eA3 LYS 62 HB3 0.02 0.10 0.00 -0.04 1.79 1.87 1x4eA3 LYS 62 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.40 1x4eA3 LYS 62 HG3 -0.02 -0.05 0.08 -0.04 1.46 1.43 1x4eA3 LYS 62 HD2 0.04 0.13 0.09 -0.04 1.69 1.91 1x4eA3 LYS 62 HD3 -0.08 -0.06 0.05 -0.04 1.68 1.55 1x4eA3 LYS 62 HE2 -0.01 -0.10 0.06 -0.04 2.99 2.89 1x4eA3 LYS 62 HE3 0.02 -0.02 0.12 -0.04 2.99 3.07 1x4eA3 ALA 63 H -0.11 0.46 -0.52 -0.55 8.40 7.69 1x4eA3 ALA 63 HA 0.26 0.04 0.53 -0.75 4.34 4.42 1x4eA3 ALA 63 HB3 -0.21 0.07 0.08 -0.04 1.41 1.31 1x4eA3 VAL 64 H -0.09 0.32 0.04 -0.55 8.24 7.96 1x4eA3 VAL 64 HA -0.03 -0.02 0.29 -0.75 4.13 3.61 1x4eA3 VAL 64 HB -0.05 0.04 0.08 -0.04 2.12 2.16 1x4eA3 VAL 64 HG13 -0.02 0.08 -0.08 -0.04 0.97 0.91 1x4eA3 VAL 64 HG23 -0.07 -0.03 -0.22 -0.04 0.95 0.59 1x4eA3 THR 65 H -0.01 0.63 -0.38 -0.55 8.28 7.97 1x4eA3 THR 65 HA -0.00 -0.01 0.39 -0.75 4.39 4.02 1x4eA3 THR 65 HB 0.00 0.14 0.02 -0.04 4.32 4.43 1x4eA3 THR 65 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 1x4eA3 ALA 66 H 0.06 0.40 -0.11 -0.55 8.40 8.20 1x4eA3 ALA 66 HA 0.04 0.03 0.58 -0.75 4.34 4.23 1x4eA3 ALA 66 HB3 0.14 0.06 0.18 -0.04 1.41 1.75 1x4eA3 LEU 67 H 0.10 0.57 0.16 -0.55 8.37 8.66 1x4eA3 LEU 67 HA 0.05 0.00 0.33 -0.75 4.35 3.98 1x4eA3 LEU 67 HB2 -0.01 0.01 -0.03 -0.04 1.64 1.58 1x4eA3 LEU 67 HB3 -0.01 -0.02 -0.08 -0.04 1.64 1.49 1x4eA3 LEU 67 HG -0.05 0.04 -0.01 -0.04 1.64 1.58 1x4eA3 LEU 67 HD13 -0.10 -0.03 -0.17 -0.04 0.93 0.59 1x4eA3 LEU 67 HD23 -0.06 0.02 0.00 -0.04 0.89 0.81 1x4eA3 LYS 68 H 0.01 0.44 -0.31 -0.55 8.42 8.01 1x4eA3 LYS 68 HA 0.01 0.09 0.48 -0.75 4.32 4.14 1x4eA3 LYS 68 HB2 0.01 0.21 0.18 -0.04 1.87 2.23 1x4eA3 LYS 68 HB3 0.01 -0.08 0.03 -0.04 1.79 1.70 1x4eA3 LYS 68 HG2 0.00 -0.12 0.16 -0.04 1.46 1.47 1x4eA3 LYS 68 HG3 -0.00 0.14 0.24 -0.04 1.46 1.81 1x4eA3 LYS 68 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.60 1x4eA3 LYS 68 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.64 1x4eA3 LYS 68 HE2 0.00 -0.04 0.04 -0.04 2.99 2.95 1x4eA3 LYS 68 HE3 -0.00 0.04 0.08 -0.04 2.99 3.06 1x4eA3 ALA 69 H 0.02 0.40 -0.12 -0.55 8.40 8.15 1x4eA3 ALA 69 HA 0.01 -0.03 0.43 -0.75 4.34 4.00 1x4eA3 ALA 69 HB3 0.01 0.01 0.16 -0.04 1.41 1.55 1x4eA3 SER 70 H 0.03 0.44 -0.40 -0.55 8.46 7.98 1x4eA3 SER 70 HA 0.02 -0.02 0.44 -0.75 4.49 4.18 1x4eA3 SER 70 HB2 0.04 0.00 0.12 -0.04 3.95 4.07 1x4eA3 SER 70 HB3 0.02 -0.05 -0.03 -0.04 3.93 3.84 1x4eA3 GLY 71 H 0.02 0.43 -0.16 -0.55 8.43 8.16 1x4eA3 GLY 71 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 1x4eA3 GLY 71 HA3 0.01 0.13 0.90 -0.51 4.01 4.54 1x4eA3 VAL 72 H 0.01 0.30 0.12 -0.55 8.24 8.13 1x4eA3 VAL 72 HA 0.02 0.19 0.93 -0.75 4.13 4.51 1x4eA3 VAL 72 HB 0.01 0.05 -0.15 -0.04 2.12 1.99 1x4eA3 VAL 72 HG13 0.00 -0.00 -0.15 -0.04 0.97 0.77 1x4eA3 VAL 72 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 1x4eA3 GLN 73 H 0.04 0.23 0.10 -0.55 8.47 8.29 1x4eA3 GLN 73 HA 0.03 0.09 0.54 -0.75 4.36 4.26 1x4eA3 GLN 73 HB2 0.08 -0.02 0.21 -0.04 2.15 2.38 1x4eA3 GLN 73 HB3 0.07 -0.02 0.07 -0.04 2.02 2.10 1x4eA3 GLN 73 HG2 0.03 0.05 -0.04 -0.04 2.40 2.40 1x4eA3 GLN 73 HG3 0.05 0.02 0.02 -0.04 2.39 2.44 1x4eA3 GLN 73 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 1x4eA3 GLN 73 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.64 1x4eA3 ALA 74 H 0.02 0.32 0.26 -0.55 8.40 8.46 1x4eA3 ALA 74 HA 0.03 0.30 1.01 -0.75 4.34 4.92 1x4eA3 ALA 74 HB3 -0.02 0.00 -0.06 -0.04 1.41 1.29 1x4eA3 GLN 75 H 0.05 0.44 0.27 -0.55 8.47 8.68 1x4eA3 GLN 75 HA -0.01 0.26 0.93 -0.75 4.36 4.78 1x4eA3 GLN 75 HB2 -0.02 -0.04 0.07 -0.04 2.15 2.12 1x4eA3 GLN 75 HB3 -0.00 0.08 -0.09 -0.04 2.02 1.97 1x4eA3 GLN 75 HG2 0.07 0.12 0.12 -0.04 2.40 2.67 1x4eA3 GLN 75 HG3 -0.03 -0.16 -0.17 -0.04 2.39 1.98 1x4eA3 GLN 75 HE21 -0.25 -0.05 -0.02 -0.04 6.97 6.60 1x4eA3 GLN 75 HE22 -0.18 0.05 -0.03 -0.04 7.69 7.48 1x4eA3 MET 76 H -0.03 0.18 0.05 -0.55 8.47 8.13 1x4eA3 MET 76 HA -0.06 0.24 0.65 -0.75 4.52 4.58 1x4eA3 MET 76 HB2 -0.02 -0.02 0.15 -0.04 2.15 2.21 1x4eA3 MET 76 HB3 -0.03 0.02 0.13 -0.04 2.03 2.11 1x4eA3 MET 76 HG2 -0.05 -0.03 -0.10 -0.04 2.63 2.42 1x4eA3 MET 76 HG3 -0.03 0.00 0.03 -0.04 2.56 2.52 1x4eA3 MET 76 HE3 -0.09 -0.02 -0.15 -0.04 2.10 1.81 1x4eA3 ALA 77 H -0.05 0.28 -0.42 -0.55 8.40 7.67 1x4eA3 ALA 77 HA 0.02 -0.04 0.15 -0.75 4.34 3.71 1x4eA3 ALA 77 HB3 -0.01 0.03 -0.25 -0.04 1.41 1.14 1x4eA3 LYS 78 H -0.09 0.06 -0.14 -0.55 8.42 7.70 1x4eA3 LYS 78 HA -0.02 0.24 0.69 -0.75 4.32 4.48 1x4eA3 LYS 78 HB2 -0.06 -0.11 -0.03 -0.04 1.87 1.63 1x4eA3 LYS 78 HB3 -0.08 0.01 0.11 -0.04 1.79 1.79 1x4eA3 LYS 78 HG2 -0.03 0.09 -0.07 -0.04 1.46 1.42 1x4eA3 LYS 78 HG3 -0.03 -0.07 -0.06 -0.04 1.46 1.25 1x4eA3 LYS 78 HD2 -0.04 -0.07 -0.12 -0.04 1.69 1.42 1x4eA3 LYS 78 HD3 -0.04 0.07 -0.43 -0.04 1.68 1.24 1x4eA3 LYS 78 HE2 -0.02 -0.14 -0.16 -0.04 2.99 2.63 1x4eA3 LYS 78 HE3 -0.02 0.03 -0.19 -0.04 2.99 2.76 1x4eA3 GLN 79 H 0.00 0.29 0.09 -0.55 8.47 8.31 1x4eA3 GLN 79 HA -0.05 0.18 0.89 -0.75 4.36 4.63 1x4eA3 GLN 79 HB2 0.04 0.03 0.05 -0.04 2.15 2.23 1x4eA3 GLN 79 HB3 -0.00 0.01 -0.04 -0.04 2.02 1.95 1x4eA3 GLN 79 HG2 -0.02 -0.01 -0.06 -0.04 2.40 2.27 1x4eA3 GLN 79 HG3 -0.03 0.03 -0.23 -0.04 2.39 2.12 1x4eA3 GLN 79 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 1x4eA3 GLN 79 HE22 -0.05 -0.02 -0.07 -0.04 7.69 7.51 1x4eA3 SER 80 H 0.01 0.09 0.18 -0.55 8.46 8.19 1x4eA3 SER 80 HA -0.01 0.18 0.87 -0.75 4.49 4.77 1x4eA3 SER 80 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.89 1x4eA3 SER 80 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 1x4eA3 GLY 81 H -0.01 0.04 0.06 -0.55 8.43 7.98 1x4eA3 GLY 81 HA2 -0.00 0.01 0.34 -0.51 4.01 3.84 1x4eA3 GLY 81 HA3 -0.00 0.27 0.74 -0.51 4.01 4.51 1x4eA3 PRO 82 HA -0.01 -0.02 0.45 -0.51 4.44 4.35 1x4eA3 PRO 82 HB2 -0.01 0.16 -0.01 -0.04 2.28 2.39 1x4eA3 PRO 82 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.03 1x4eA3 PRO 82 HG2 -0.01 0.08 0.11 -0.04 2.03 2.17 1x4eA3 PRO 82 HG3 -0.00 -0.00 0.08 -0.04 2.03 2.06 1x4eA3 PRO 82 HD2 -0.00 0.13 0.15 -0.04 3.68 3.92 1x4eA3 PRO 82 HD3 -0.00 0.06 0.15 -0.04 3.65 3.82 1x4eA3 SER 83 H -0.01 0.07 0.18 -0.55 8.46 8.15 1x4eA3 SER 83 HA -0.01 -0.00 0.36 -0.75 4.49 4.07 1x4eA3 SER 83 HB2 -0.02 0.04 0.08 -0.04 3.95 4.01 1x4eA3 SER 83 HB3 -0.02 -0.03 0.13 -0.04 3.93 3.97 1x4eA3 SER 84 H -0.01 0.03 0.14 -0.55 8.46 8.07 1x4eA3 SER 84 HA -0.01 -0.03 0.35 -0.75 4.49 4.05 1x4eA3 SER 84 HB2 -0.01 -0.06 -0.45 -0.04 3.95 3.39 1x4eA3 SER 84 HB3 -0.01 0.08 0.08 -0.04 3.93 4.04 1x4eA3 GLY 85 H -0.01 0.04 0.04 -0.55 8.43 7.95 1x4eA3 GLY 85 HA2 -0.00 0.01 0.19 -0.51 4.01 3.70 1x4eA3 GLY 85 HA3 -0.00 0.14 0.22 -0.51 4.01 3.86