============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 4 0.900 -1.643 8.883 -2.616 -99.200 -91.000 TYR 24 0.840 6.333 1.840 -0.338 -99.200 -91.000 TRP 28 1.040 1.861 -7.086 0.684 -99.200 -91.000 TRP6 28 1.020 3.479 -5.409 1.235 -99.200 -91.000 PHE 32 1.000 -5.292 -17.440 6.579 -99.200 -91.000 TYR 54 0.840 10.630 -15.037 -2.689 -99.200 -91.000 HIS 68 0.900 -4.927 1.155 -4.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bxpA2 ILE 1 HA -0.02 -0.09 0.14 -0.75 4.18 3.46 1bxpA2 ILE 1 HB -0.03 -0.11 0.07 -0.04 1.89 1.77 1bxpA2 ILE 1 HG12 -0.01 0.12 0.04 -0.04 1.49 1.60 1bxpA2 ILE 1 HG13 -0.02 -0.04 -0.26 -0.04 1.21 0.85 1bxpA2 ILE 1 HG23 -0.01 -0.01 0.07 -0.04 0.93 0.94 1bxpA2 ILE 1 HD13 -0.02 -0.02 0.10 -0.04 0.88 0.90 1bxpA2 VAL 2 H -0.05 0.02 0.07 -0.55 8.24 7.74 1bxpA2 VAL 2 HA -0.05 0.19 0.55 -0.75 4.13 4.07 1bxpA2 VAL 2 HB -0.08 -0.09 -0.10 -0.04 2.12 1.80 1bxpA2 VAL 2 HG13 -0.04 0.02 -0.56 -0.04 0.97 0.34 1bxpA2 VAL 2 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.77 1bxpA2 CYS 3 H -0.09 0.46 0.00 -0.55 8.50 8.32 1bxpA2 CYS 3 HA -0.33 0.07 0.79 -0.75 4.58 4.35 1bxpA2 CYS 3 HB2 -0.08 -0.04 -0.24 -0.04 2.97 2.57 1bxpA2 CYS 3 HB3 -0.14 0.16 0.07 -0.04 2.97 3.01 1bxpA2 HIS 4 H -0.31 0.12 0.10 -0.55 8.41 7.78 1bxpA2 HIS 4 HA -0.02 0.41 0.45 -0.75 4.63 4.72 1bxpA2 HIS 4 HB2 -0.03 0.08 -0.04 -0.04 3.26 3.23 1bxpA2 HIS 4 HB3 0.00 -0.03 -0.15 -0.04 3.20 2.98 1bxpA2 HIS 4 HD2 -0.02 -0.07 -0.46 -0.04 6.97 6.38 1bxpA2 HIS 4 HE1 -0.01 0.03 -0.08 -0.04 7.75 7.65 1bxpA2 THR 5 H 0.09 0.12 0.18 -0.55 8.28 8.11 1bxpA2 THR 5 HA -0.00 0.37 1.00 -0.75 4.39 5.01 1bxpA2 THR 5 HB 0.04 -0.00 0.10 -0.04 4.32 4.42 1bxpA2 THR 5 HG23 0.03 0.03 -0.14 -0.04 1.22 1.10 1bxpA2 THR 6 H -0.00 0.32 0.12 -0.55 8.28 8.16 1bxpA2 THR 6 HA 0.03 0.42 0.71 -0.75 4.39 4.79 1bxpA2 THR 6 HB -0.05 0.03 0.17 -0.04 4.32 4.43 1bxpA2 THR 6 HG23 -0.09 0.01 0.11 -0.04 1.22 1.21 1bxpA2 ALA 7 H 0.06 -0.03 -0.02 -0.55 8.40 7.87 1bxpA2 ALA 7 HA 0.11 0.15 0.68 -0.75 4.34 4.52 1bxpA2 ALA 7 HB3 0.20 -0.00 0.05 -0.04 1.41 1.61 1bxpA2 THR 8 H 0.06 -0.11 -0.23 -0.55 8.28 7.46 1bxpA2 THR 8 HA 0.04 0.15 0.73 -0.75 4.39 4.56 1bxpA2 THR 8 HB 0.04 -0.01 0.12 -0.04 4.32 4.43 1bxpA2 THR 8 HG23 0.05 0.00 -0.05 -0.04 1.22 1.19 1bxpA2 SER 9 H 0.03 -0.04 0.03 -0.55 8.46 7.94 1bxpA2 SER 9 HA 0.02 0.07 0.35 -0.75 4.49 4.18 1bxpA2 SER 9 HB2 0.03 -0.03 0.01 -0.04 3.95 3.91 1bxpA2 SER 9 HB3 0.02 0.00 0.13 -0.04 3.93 4.04 1bxpA2 PRO 10 HA 0.03 0.16 0.48 -0.51 4.44 4.60 1bxpA2 PRO 10 HB2 0.02 0.06 0.06 -0.04 2.28 2.38 1bxpA2 PRO 10 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1bxpA2 PRO 10 HG2 0.02 -0.03 0.11 -0.04 2.03 2.09 1bxpA2 PRO 10 HG3 0.02 0.05 0.09 -0.04 2.03 2.14 1bxpA2 PRO 10 HD2 0.02 0.05 0.14 -0.04 3.68 3.85 1bxpA2 PRO 10 HD3 0.02 0.12 0.16 -0.04 3.65 3.92 1bxpA2 ILE 11 H 0.03 0.09 -0.04 -0.55 8.25 7.77 1bxpA2 ILE 11 HA 0.05 0.10 0.28 -0.75 4.18 3.85 1bxpA2 ILE 11 HB 0.03 -0.04 -0.68 -0.04 1.89 1.17 1bxpA2 ILE 11 HG12 0.07 -0.16 -0.08 -0.04 1.49 1.28 1bxpA2 ILE 11 HG13 0.06 0.33 0.24 -0.04 1.21 1.80 1bxpA2 ILE 11 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1bxpA2 ILE 11 HD13 0.21 -0.03 -0.02 -0.04 0.88 1.00 1bxpA2 SER 12 H 0.08 0.08 0.17 -0.55 8.46 8.25 1bxpA2 SER 12 HA 0.06 0.09 0.48 -0.75 4.49 4.37 1bxpA2 SER 12 HB2 0.04 0.03 0.05 -0.04 3.95 4.03 1bxpA2 SER 12 HB3 0.03 0.13 -0.38 -0.04 3.93 3.68 1bxpA2 ALA 13 H 0.19 0.17 0.06 -0.55 8.40 8.27 1bxpA2 ALA 13 HA 0.02 0.41 0.32 -0.75 4.34 4.34 1bxpA2 ALA 13 HB3 -0.05 -0.02 -0.09 -0.04 1.41 1.20 1bxpA2 VAL 14 H -0.01 0.62 0.30 -0.55 8.24 8.60 1bxpA2 VAL 14 HA 0.00 0.13 0.97 -0.75 4.13 4.47 1bxpA2 VAL 14 HB 0.01 0.00 0.05 -0.04 2.12 2.14 1bxpA2 VAL 14 HG13 0.03 0.02 -0.38 -0.04 0.97 0.60 1bxpA2 VAL 14 HG23 0.01 0.10 -0.12 -0.04 0.95 0.90 1bxpA2 THR 15 H -0.00 0.07 0.13 -0.55 8.28 7.93 1bxpA2 THR 15 HA -0.02 0.17 0.45 -0.75 4.39 4.24 1bxpA2 THR 15 HB -0.00 -0.02 0.03 -0.04 4.32 4.28 1bxpA2 THR 15 HG23 -0.00 0.10 -0.00 -0.04 1.22 1.27 1bxpA2 CYS 16 H -0.00 0.27 0.24 -0.55 8.50 8.46 1bxpA2 CYS 16 HA 0.01 0.11 0.79 -0.75 4.58 4.74 1bxpA2 CYS 16 HB2 0.01 0.04 0.12 -0.04 2.97 3.10 1bxpA2 CYS 16 HB3 0.03 0.05 0.06 -0.04 2.97 3.07 1bxpA2 PRO 17 HA 0.01 0.08 0.38 -0.51 4.44 4.39 1bxpA2 PRO 17 HB2 0.01 0.12 0.06 -0.04 2.28 2.42 1bxpA2 PRO 17 HB3 0.01 -0.02 0.11 -0.04 2.02 2.09 1bxpA2 PRO 17 HG2 0.02 0.01 -0.05 -0.04 2.03 1.97 1bxpA2 PRO 17 HG3 0.02 0.01 0.05 -0.04 2.03 2.07 1bxpA2 PRO 17 HD2 0.03 0.05 0.18 -0.04 3.68 3.89 1bxpA2 PRO 17 HD3 0.02 0.14 0.17 -0.04 3.65 3.94 1bxpA2 PRO 18 HA 0.01 0.11 0.40 -0.51 4.44 4.44 1bxpA2 PRO 18 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 1bxpA2 PRO 18 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1bxpA2 PRO 18 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 1bxpA2 PRO 18 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 1bxpA2 PRO 18 HD2 0.01 0.07 0.22 -0.04 3.68 3.93 1bxpA2 PRO 18 HD3 0.01 0.15 0.18 -0.04 3.65 3.94 1bxpA2 GLY 19 H 0.01 0.22 -0.03 -0.55 8.43 8.08 1bxpA2 GLY 19 HA2 0.01 -0.02 0.32 -0.51 4.01 3.80 1bxpA2 GLY 19 HA3 0.01 0.16 0.74 -0.51 4.01 4.41 1bxpA2 GLU 20 H 0.02 0.26 -0.23 -0.55 8.60 8.09 1bxpA2 GLU 20 HA 0.02 -0.09 -0.43 -0.75 4.29 3.03 1bxpA2 GLU 20 HB2 0.03 0.13 0.06 -0.04 2.09 2.27 1bxpA2 GLU 20 HB3 0.06 0.03 0.07 -0.04 1.99 2.10 1bxpA2 GLU 20 HG2 0.08 -0.02 -0.66 -0.04 2.34 1.69 1bxpA2 GLU 20 HG3 0.03 -0.25 -0.22 -0.04 2.34 1.85 1bxpA2 ASN 21 H 0.01 0.20 0.43 -0.55 8.53 8.63 1bxpA2 ASN 21 HA 0.01 0.05 0.50 -0.75 4.76 4.56 1bxpA2 ASN 21 HB2 0.01 0.06 0.16 -0.04 2.88 3.07 1bxpA2 ASN 21 HB3 0.01 -0.08 0.18 -0.04 2.79 2.86 1bxpA2 ASN 21 HD21 0.00 -0.09 0.13 -0.04 7.03 7.03 1bxpA2 ASN 21 HD22 0.00 -0.03 0.16 -0.04 7.74 7.84 1bxpA2 LEU 22 H 0.03 0.29 -0.13 -0.55 8.37 8.01 1bxpA2 LEU 22 HA 0.01 0.18 0.66 -0.75 4.35 4.44 1bxpA2 LEU 22 HB2 0.02 0.05 0.14 -0.04 1.64 1.81 1bxpA2 LEU 22 HB3 0.02 0.02 -0.27 -0.04 1.64 1.36 1bxpA2 LEU 22 HG 0.05 0.09 -0.20 -0.04 1.64 1.54 1bxpA2 LEU 22 HD13 0.05 -0.04 -0.03 -0.04 0.93 0.88 1bxpA2 LEU 22 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.71 1bxpA2 CYS 23 H 0.01 0.51 0.30 -0.55 8.50 8.77 1bxpA2 CYS 23 HA 0.07 0.12 0.98 -0.75 4.58 4.99 1bxpA2 CYS 23 HB2 -0.05 -0.05 0.03 -0.04 2.97 2.87 1bxpA2 CYS 23 HB3 -0.11 0.00 0.26 -0.04 2.97 3.08 1bxpA2 TYR 24 H -0.25 0.41 0.23 -0.55 8.29 8.13 1bxpA2 TYR 24 HA -0.02 0.01 0.44 -0.75 4.56 4.24 1bxpA2 TYR 24 HB2 -0.01 0.30 0.14 -0.04 3.06 3.44 1bxpA2 TYR 24 HB3 -0.00 0.03 -0.55 -0.04 2.98 2.42 1bxpA2 TYR 24 HD2 -0.02 -0.10 -0.69 -0.04 7.15 6.29 1bxpA2 TYR 24 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1bxpA2 ARG 25 H 0.20 0.30 -0.11 -0.55 8.46 8.29 1bxpA2 ARG 25 HA -0.21 0.06 0.82 -0.75 4.34 4.26 1bxpA2 ARG 25 HB2 -0.04 0.02 0.06 -0.04 1.90 1.90 1bxpA2 ARG 25 HB3 -0.08 0.06 -0.06 -0.04 1.80 1.68 1bxpA2 ARG 25 HG2 -0.05 0.09 -0.55 -0.04 1.67 1.12 1bxpA2 ARG 25 HG3 0.00 -0.13 -0.44 -0.04 1.67 1.07 1bxpA2 ARG 25 HD2 -0.00 0.17 -0.04 -0.04 3.22 3.31 1bxpA2 ARG 25 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.07 1bxpA2 LYS 26 H -0.15 0.28 -0.32 -0.55 8.42 7.68 1bxpA2 LYS 26 HA -0.20 0.10 0.81 -0.75 4.32 4.27 1bxpA2 LYS 26 HB2 0.03 0.38 0.13 -0.04 1.87 2.37 1bxpA2 LYS 26 HB3 -1.95 -0.05 -0.06 -0.04 1.79 -0.32 1bxpA2 LYS 26 HG2 0.17 -0.04 0.06 -0.04 1.46 1.61 1bxpA2 LYS 26 HG3 0.06 -0.02 -0.03 -0.04 1.46 1.42 1bxpA2 LYS 26 HD2 0.55 0.10 -0.01 -0.04 1.69 2.30 1bxpA2 LYS 26 HD3 0.56 -0.02 -0.01 -0.04 1.68 2.17 1bxpA2 LYS 26 HE2 -0.60 -0.03 -0.09 -0.04 2.99 2.23 1bxpA2 LYS 26 HE3 -0.75 0.04 -0.06 -0.04 2.99 2.18 1bxpA2 MET 27 H -0.64 0.18 0.10 -0.55 8.47 7.57 1bxpA2 MET 27 HA -1.07 0.01 0.45 -0.75 4.52 3.16 1bxpA2 MET 27 HB2 -0.27 0.11 -0.40 -0.04 2.15 1.55 1bxpA2 MET 27 HB3 -0.19 0.03 -0.10 -0.04 2.03 1.74 1bxpA2 MET 27 HG2 -0.30 0.03 0.10 -0.04 2.63 2.41 1bxpA2 MET 27 HG3 -0.27 0.03 -0.02 -0.04 2.56 2.27 1bxpA2 MET 27 HE3 -0.08 -0.00 -0.01 -0.04 2.10 1.97 1bxpA2 TRP 28 H -0.26 0.04 -0.02 -0.55 7.97 7.18 1bxpA2 TRP 28 HA 0.04 0.16 0.44 -0.75 4.62 4.50 1bxpA2 TRP 28 HB2 0.02 0.05 0.15 -0.04 3.23 3.41 1bxpA2 TRP 28 HB3 0.03 0.14 0.16 -0.04 3.23 3.52 1bxpA2 TRP 28 HD1 0.00 0.00 -0.10 -0.04 7.22 7.08 1bxpA2 TRP 28 HE1 -0.01 0.02 -0.16 -0.04 10.20 10.02 1bxpA2 TRP 28 HE3 0.03 0.05 -0.03 -0.04 7.59 7.60 1bxpA2 TRP 28 HZ2 0.03 0.03 -0.06 -0.04 7.44 7.39 1bxpA2 TRP 28 HZ3 0.03 0.01 -0.01 -0.04 7.13 7.12 1bxpA2 TRP 28 HH2 0.09 0.07 -0.01 -0.04 7.19 7.30 1bxpA2 CYS 29 H 0.57 0.29 0.13 -0.55 8.50 8.95 1bxpA2 CYS 29 HA 0.19 0.03 0.51 -0.75 4.58 4.55 1bxpA2 CYS 29 HB2 0.14 -0.05 -0.44 -0.04 2.97 2.58 1bxpA2 CYS 29 HB3 0.07 0.11 -0.09 -0.04 2.97 3.02 1bxpA2 ASP 30 H 0.10 0.12 -0.02 -0.55 8.40 8.05 1bxpA2 ASP 30 HA -0.02 0.20 0.65 -0.75 4.63 4.71 1bxpA2 ASP 30 HB2 -0.00 -0.05 0.15 -0.04 2.71 2.77 1bxpA2 ASP 30 HB3 0.08 0.04 -0.02 -0.04 2.70 2.76 1bxpA2 ALA 31 H -0.13 0.15 0.10 -0.55 8.40 7.97 1bxpA2 ALA 31 HA -0.39 0.05 0.33 -0.75 4.34 3.58 1bxpA2 ALA 31 HB3 -0.47 0.00 0.09 -0.04 1.41 1.00 1bxpA2 PHE 32 H -0.05 0.01 -0.48 -0.55 8.34 7.26 1bxpA2 PHE 32 HA 0.01 0.17 0.78 -0.75 4.62 4.83 1bxpA2 PHE 32 HB2 0.01 -0.07 0.02 -0.04 3.15 3.06 1bxpA2 PHE 32 HB3 0.01 0.05 -0.07 -0.04 3.06 3.01 1bxpA2 PHE 32 HD2 0.00 -0.01 0.03 -0.04 7.28 7.26 1bxpA2 PHE 32 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 1bxpA2 PHE 32 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1bxpA2 CYS 33 H 0.15 0.19 0.01 -0.55 8.50 8.29 1bxpA2 CYS 33 HA 0.09 -0.08 0.38 -0.75 4.58 4.22 1bxpA2 CYS 33 HB2 0.08 -0.03 0.16 -0.04 2.97 3.14 1bxpA2 CYS 33 HB3 0.07 0.08 0.06 -0.04 2.97 3.14 1bxpA2 SER 34 H 0.08 0.04 0.33 -0.55 8.46 8.37 1bxpA2 SER 34 HA 0.06 0.10 0.59 -0.75 4.49 4.49 1bxpA2 SER 34 HB2 0.05 -0.08 0.18 -0.04 3.95 4.06 1bxpA2 SER 34 HB3 0.08 0.10 0.19 -0.04 3.93 4.26 1bxpA2 SER 35 H 0.03 0.15 0.19 -0.55 8.46 8.29 1bxpA2 SER 35 HA 0.03 0.12 0.45 -0.75 4.49 4.33 1bxpA2 SER 35 HB2 0.02 -0.01 0.09 -0.04 3.95 4.02 1bxpA2 SER 35 HB3 0.02 0.03 0.15 -0.04 3.93 4.09 1bxpA2 ARG 36 H 0.04 -0.03 -0.60 -0.55 8.46 7.31 1bxpA2 ARG 36 HA 0.02 0.09 0.50 -0.75 4.34 4.20 1bxpA2 ARG 36 HB2 0.03 -0.13 0.06 -0.04 1.90 1.83 1bxpA2 ARG 36 HB3 0.03 0.10 0.03 -0.04 1.80 1.93 1bxpA2 ARG 36 HG2 0.03 -0.02 0.03 -0.04 1.67 1.67 1bxpA2 ARG 36 HG3 0.02 0.05 0.09 -0.04 1.67 1.79 1bxpA2 ARG 36 HD2 0.02 0.05 -0.04 -0.04 3.22 3.21 1bxpA2 ARG 36 HD3 0.02 -0.13 -0.14 -0.04 3.22 2.93 1bxpA2 GLY 37 H 0.03 0.14 -0.71 -0.55 8.43 7.35 1bxpA2 GLY 37 HA2 0.03 -0.01 0.27 -0.51 4.01 3.79 1bxpA2 GLY 37 HA3 0.02 0.11 0.60 -0.51 4.01 4.24 1bxpA2 LYS 38 H 0.02 0.09 0.09 -0.55 8.42 8.07 1bxpA2 LYS 38 HA 0.10 -0.00 0.59 -0.75 4.32 4.25 1bxpA2 LYS 38 HB2 -0.02 0.08 0.10 -0.04 1.87 2.00 1bxpA2 LYS 38 HB3 0.13 -0.21 -0.45 -0.04 1.79 1.23 1bxpA2 LYS 38 HG2 0.03 -0.06 0.11 -0.04 1.46 1.49 1bxpA2 LYS 38 HG3 0.06 0.08 0.14 -0.04 1.46 1.70 1bxpA2 LYS 38 HD2 0.10 -0.10 0.06 -0.04 1.69 1.71 1bxpA2 LYS 38 HD3 0.06 -0.19 -0.29 -0.04 1.68 1.22 1bxpA2 LYS 38 HE2 0.07 -0.03 0.05 -0.04 2.99 3.03 1bxpA2 LYS 38 HE3 0.10 0.06 0.09 -0.04 2.99 3.20 1bxpA2 VAL 39 H 0.05 -0.12 -0.06 -0.55 8.24 7.57 1bxpA2 VAL 39 HA 0.01 0.32 0.78 -0.75 4.13 4.48 1bxpA2 VAL 39 HB 0.18 -0.04 -0.06 -0.04 2.12 2.16 1bxpA2 VAL 39 HG13 0.07 0.07 -0.00 -0.04 0.97 1.06 1bxpA2 VAL 39 HG23 0.27 -0.01 -0.32 -0.04 0.95 0.85 1bxpA2 VAL 40 H -0.10 0.19 -0.10 -0.55 8.24 7.68 1bxpA2 VAL 40 HA -0.33 0.23 0.64 -0.75 4.13 3.92 1bxpA2 VAL 40 HB -0.58 -0.01 0.06 -0.04 2.12 1.55 1bxpA2 VAL 40 HG13 -0.52 -0.01 -0.03 -0.04 0.97 0.37 1bxpA2 VAL 40 HG23 -0.12 0.03 -0.25 -0.04 0.95 0.56 1bxpA2 GLU 41 H -0.47 0.43 -0.03 -0.55 8.60 7.99 1bxpA2 GLU 41 HA -0.05 0.16 0.89 -0.75 4.29 4.53 1bxpA2 GLU 41 HB2 0.04 -0.04 0.11 -0.04 2.09 2.16 1bxpA2 GLU 41 HB3 0.35 0.02 0.06 -0.04 1.99 2.38 1bxpA2 GLU 41 HG2 0.07 -0.13 -0.23 -0.04 2.34 2.01 1bxpA2 GLU 41 HG3 0.83 0.05 -0.12 -0.04 2.34 3.07 1bxpA2 LEU 42 H -0.18 0.22 -0.04 -0.55 8.37 7.82 1bxpA2 LEU 42 HA -0.55 -0.10 0.54 -0.75 4.35 3.49 1bxpA2 LEU 42 HB2 -0.12 0.00 0.10 -0.04 1.64 1.59 1bxpA2 LEU 42 HB3 -0.24 0.31 0.40 -0.04 1.64 2.07 1bxpA2 LEU 42 HG -0.19 -0.20 -0.06 -0.04 1.64 1.15 1bxpA2 LEU 42 HD13 0.07 0.03 0.04 -0.04 0.93 1.03 1bxpA2 LEU 42 HD23 -0.05 0.06 -0.09 -0.04 0.89 0.77 1bxpA2 GLY 43 H -0.90 0.40 0.31 -0.55 8.43 7.69 1bxpA2 GLY 43 HA2 -0.17 0.25 0.29 -0.51 4.01 3.87 1bxpA2 GLY 43 HA3 -0.18 0.01 0.60 -0.51 4.01 3.93 1bxpA2 CYS 44 H 0.29 0.14 0.15 -0.55 8.50 8.54 1bxpA2 CYS 44 HA 0.16 0.25 1.02 -0.75 4.58 5.25 1bxpA2 CYS 44 HB2 0.11 -0.05 0.02 -0.04 2.97 3.01 1bxpA2 CYS 44 HB3 0.07 0.13 0.07 -0.04 2.97 3.19 1bxpA2 ALA 45 H 0.12 0.72 0.27 -0.55 8.40 8.97 1bxpA2 ALA 45 HA 0.00 0.03 0.48 -0.75 4.34 4.09 1bxpA2 ALA 45 HB3 -0.07 -0.00 -0.36 -0.04 1.41 0.94 1bxpA2 ALA 46 H -0.01 0.17 0.09 -0.55 8.40 8.10 1bxpA2 ALA 46 HA 0.01 0.01 0.68 -0.75 4.34 4.29 1bxpA2 ALA 46 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 1bxpA2 THR 47 H -0.02 0.13 -0.12 -0.55 8.28 7.72 1bxpA2 THR 47 HA 0.01 0.10 0.47 -0.75 4.39 4.21 1bxpA2 THR 47 HB -0.01 0.05 -0.13 -0.04 4.32 4.19 1bxpA2 THR 47 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 1bxpA2 CYS 48 H 0.01 0.10 -0.00 -0.55 8.50 8.06 1bxpA2 CYS 48 HA 0.00 0.11 0.21 -0.75 4.58 4.16 1bxpA2 CYS 48 HB2 -0.00 -0.03 0.08 -0.04 2.97 2.97 1bxpA2 CYS 48 HB3 0.00 0.06 -0.09 -0.04 2.97 2.90 1bxpA2 PRO 49 HA -0.03 0.04 0.47 -0.51 4.44 4.41 1bxpA2 PRO 49 HB2 -0.05 -0.04 -0.02 -0.04 2.28 2.12 1bxpA2 PRO 49 HB3 -0.07 0.01 0.11 -0.04 2.02 2.02 1bxpA2 PRO 49 HG2 -0.13 -0.05 0.09 -0.04 2.03 1.91 1bxpA2 PRO 49 HG3 -0.23 0.00 0.05 -0.04 2.03 1.80 1bxpA2 PRO 49 HD2 -0.05 0.09 0.11 -0.04 3.68 3.79 1bxpA2 PRO 49 HD3 -0.08 0.18 0.00 -0.04 3.65 3.72 1bxpA2 SER 50 H -0.02 0.20 0.09 -0.55 8.46 8.19 1bxpA2 SER 50 HA -0.01 0.04 0.66 -0.75 4.49 4.43 1bxpA2 SER 50 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.95 1bxpA2 SER 50 HB3 -0.02 -0.02 -0.02 -0.04 3.93 3.84 1bxpA2 LYS 51 H -0.01 0.13 0.01 -0.55 8.42 8.00 1bxpA2 LYS 51 HA -0.03 0.11 0.43 -0.75 4.32 4.08 1bxpA2 LYS 51 HB2 -0.01 0.02 -0.53 -0.04 1.87 1.31 1bxpA2 LYS 51 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 1bxpA2 LYS 51 HG2 0.00 -0.03 0.08 -0.04 1.46 1.47 1bxpA2 LYS 51 HG3 -0.01 -0.00 0.13 -0.04 1.46 1.54 1bxpA2 LYS 51 HD2 -0.01 0.03 0.09 -0.04 1.69 1.77 1bxpA2 LYS 51 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1bxpA2 LYS 51 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1bxpA2 LYS 51 HE3 0.00 -0.01 0.03 -0.04 2.99 2.96 1bxpA2 LYS 52 H -0.08 0.19 0.00 -0.55 8.42 7.98 1bxpA2 LYS 52 HA -0.16 0.18 0.55 -0.75 4.32 4.13 1bxpA2 LYS 52 HB2 0.04 -0.10 -0.34 -0.04 1.87 1.43 1bxpA2 LYS 52 HB3 0.06 -0.22 0.11 -0.04 1.79 1.70 1bxpA2 LYS 52 HG2 0.43 -0.01 0.10 -0.04 1.46 1.94 1bxpA2 LYS 52 HG3 0.12 0.32 0.28 -0.04 1.46 2.14 1bxpA2 LYS 52 HD2 0.14 -0.08 -0.01 -0.04 1.69 1.69 1bxpA2 LYS 52 HD3 0.20 -0.00 0.01 -0.04 1.68 1.85 1bxpA2 LYS 52 HE2 0.07 0.05 -0.01 -0.04 2.99 3.06 1bxpA2 LYS 52 HE3 0.06 -0.02 -0.00 -0.04 2.99 2.99 1bxpA2 PRO 53 HA -0.28 0.15 0.45 -0.51 4.44 4.25 1bxpA2 PRO 53 HB2 -0.26 0.06 0.23 -0.04 2.28 2.28 1bxpA2 PRO 53 HB3 -0.21 0.02 0.11 -0.04 2.02 1.90 1bxpA2 PRO 53 HG2 -0.61 0.05 0.04 -0.04 2.03 1.47 1bxpA2 PRO 53 HG3 -0.19 0.04 0.06 -0.04 2.03 1.90 1bxpA2 PRO 53 HD2 -0.99 0.13 0.14 -0.04 3.68 2.91 1bxpA2 PRO 53 HD3 -0.28 0.12 0.08 -0.04 3.65 3.53 1bxpA2 TYR 54 H -0.36 0.13 -0.66 -0.55 8.29 6.85 1bxpA2 TYR 54 HA 0.04 0.18 0.79 -0.75 4.56 4.81 1bxpA2 TYR 54 HB2 0.06 -0.03 -0.06 -0.04 3.06 2.99 1bxpA2 TYR 54 HB3 0.04 0.03 0.03 -0.04 2.98 3.04 1bxpA2 TYR 54 HD2 0.03 0.08 -0.11 -0.04 7.15 7.10 1bxpA2 TYR 54 HE2 0.02 0.03 -0.02 -0.04 6.85 6.84 1bxpA2 GLU 55 H 0.11 -0.10 0.10 -0.55 8.60 8.16 1bxpA2 GLU 55 HA 0.19 0.16 0.56 -0.75 4.29 4.45 1bxpA2 GLU 55 HB2 0.11 -0.01 0.15 -0.04 2.09 2.31 1bxpA2 GLU 55 HB3 0.23 -0.03 0.27 -0.04 1.99 2.42 1bxpA2 GLU 55 HG2 0.28 0.03 0.01 -0.04 2.34 2.61 1bxpA2 GLU 55 HG3 0.23 -0.06 0.08 -0.04 2.34 2.56 1bxpA2 GLU 56 H 0.04 0.13 0.15 -0.55 8.60 8.37 1bxpA2 GLU 56 HA -0.01 0.13 0.55 -0.75 4.29 4.20 1bxpA2 GLU 56 HB2 -0.03 -0.08 -0.14 -0.04 2.09 1.79 1bxpA2 GLU 56 HB3 -0.04 0.00 0.15 -0.04 1.99 2.07 1bxpA2 GLU 56 HG2 -0.00 0.09 0.20 -0.04 2.34 2.58 1bxpA2 GLU 56 HG3 0.02 0.07 -0.38 -0.04 2.34 2.01 1bxpA2 VAL 57 H 0.01 0.02 0.15 -0.55 8.24 7.87 1bxpA2 VAL 57 HA -0.05 0.22 0.72 -0.75 4.13 4.27 1bxpA2 VAL 57 HB 0.01 0.02 0.10 -0.04 2.12 2.21 1bxpA2 VAL 57 HG13 0.04 -0.07 0.12 -0.04 0.97 1.02 1bxpA2 VAL 57 HG23 0.00 -0.04 0.08 -0.04 0.95 0.95 1bxpA2 THR 58 H 0.08 0.12 0.27 -0.55 8.28 8.20 1bxpA2 THR 58 HA 0.02 0.17 0.74 -0.75 4.39 4.56 1bxpA2 THR 58 HB 0.01 -0.00 0.09 -0.04 4.32 4.38 1bxpA2 THR 58 HG23 0.00 -0.02 0.10 -0.04 1.22 1.26 1bxpA2 CYS 59 H 0.03 0.22 0.19 -0.55 8.50 8.38 1bxpA2 CYS 59 HA 0.10 0.28 1.00 -0.75 4.58 5.21 1bxpA2 CYS 59 HB2 0.02 -0.04 -0.02 -0.04 2.97 2.90 1bxpA2 CYS 59 HB3 0.03 -0.04 0.01 -0.04 2.97 2.93 1bxpA2 CYS 60 H 0.03 0.39 0.06 -0.55 8.50 8.44 1bxpA2 CYS 60 HA 0.01 0.01 0.48 -0.75 4.58 4.32 1bxpA2 CYS 60 HB2 -0.00 0.35 0.00 -0.04 2.97 3.28 1bxpA2 CYS 60 HB3 -0.01 -0.11 -0.80 -0.04 2.97 2.01 1bxpA2 SER 61 H 0.00 0.06 0.18 -0.55 8.46 8.15 1bxpA2 SER 61 HA -0.00 0.23 0.99 -0.75 4.49 4.95 1bxpA2 SER 61 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 1bxpA2 SER 61 HB3 0.00 0.05 0.02 -0.04 3.93 3.96 1bxpA2 THR 62 H -0.00 -0.10 0.13 -0.55 8.28 7.76 1bxpA2 THR 62 HA -0.00 0.11 0.47 -0.75 4.39 4.20 1bxpA2 THR 62 HB 0.00 0.11 -0.08 -0.04 4.32 4.31 1bxpA2 THR 62 HG23 0.00 0.00 0.09 -0.04 1.22 1.27 1bxpA2 ASP 63 H -0.00 0.09 0.11 -0.55 8.40 8.05 1bxpA2 ASP 63 HA -0.02 0.02 0.40 -0.75 4.63 4.29 1bxpA2 ASP 63 HB2 0.00 -0.02 0.16 -0.04 2.71 2.82 1bxpA2 ASP 63 HB3 0.00 0.03 0.00 -0.04 2.70 2.70 1bxpA2 LYS 64 H -0.06 0.16 0.17 -0.55 8.42 8.14 1bxpA2 LYS 64 HA -0.25 -0.00 0.26 -0.75 4.32 3.57 1bxpA2 LYS 64 HB2 0.08 0.18 -0.27 -0.04 1.87 1.82 1bxpA2 LYS 64 HB3 0.35 -0.04 0.10 -0.04 1.79 2.16 1bxpA2 LYS 64 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.34 1bxpA2 LYS 64 HG3 0.01 -0.06 -0.13 -0.04 1.46 1.23 1bxpA2 LYS 64 HD2 0.07 0.03 -0.09 -0.04 1.69 1.66 1bxpA2 LYS 64 HD3 0.18 -0.02 -0.03 -0.04 1.68 1.76 1bxpA2 LYS 64 HE2 0.06 0.03 -0.01 -0.04 2.99 3.02 1bxpA2 LYS 64 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 1bxpA2 CYS 65 H -0.04 0.30 -0.31 -0.55 8.50 7.90 1bxpA2 CYS 65 HA 0.03 0.20 0.55 -0.75 4.58 4.62 1bxpA2 CYS 65 HB2 0.00 0.01 0.18 -0.04 2.97 3.12 1bxpA2 CYS 65 HB3 0.00 -0.04 -0.09 -0.04 2.97 2.81 1bxpA2 ASN 66 H 0.10 0.01 -0.79 -0.55 8.53 7.30 1bxpA2 ASN 66 HA 0.03 0.22 0.61 -0.75 4.76 4.87 1bxpA2 ASN 66 HB2 -0.13 -0.10 0.04 -0.04 2.88 2.65 1bxpA2 ASN 66 HB3 0.21 -0.05 0.13 -0.04 2.79 3.04 1bxpA2 ASN 66 HD21 -0.04 0.11 -0.44 -0.04 7.03 6.62 1bxpA2 ASN 66 HD22 -0.11 -0.08 -0.27 -0.04 7.74 7.24 1bxpA2 PRO 67 HA -0.09 0.00 0.49 -0.51 4.44 4.33 1bxpA2 PRO 67 HB2 -0.09 0.03 -0.05 -0.04 2.28 2.14 1bxpA2 PRO 67 HB3 -0.11 -0.01 0.04 -0.04 2.02 1.90 1bxpA2 PRO 67 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 1bxpA2 PRO 67 HG3 0.02 0.12 0.07 -0.04 2.03 2.21 1bxpA2 PRO 67 HD2 0.05 0.25 -0.58 -0.04 3.68 3.35 1bxpA2 PRO 67 HD3 0.14 0.16 -0.16 -0.04 3.65 3.74 1bxpA2 HIS 68 H -0.10 0.09 0.15 -0.55 8.41 7.99 1bxpA2 HIS 68 HA -0.04 0.20 0.63 -0.75 4.63 4.66 1bxpA2 HIS 68 HB2 -0.05 0.08 0.01 -0.04 3.26 3.26 1bxpA2 HIS 68 HB3 -0.06 -0.01 -0.05 -0.04 3.20 3.04 1bxpA2 HIS 68 HD2 -0.06 0.04 0.08 -0.04 6.97 6.98 1bxpA2 HIS 68 HE1 -0.03 0.02 -0.08 -0.04 7.75 7.62 1bxpA2 PRO 69 HA -0.07 0.02 0.33 -0.51 4.44 4.21 1bxpA2 PRO 69 HB2 0.01 0.05 0.14 -0.04 2.28 2.44 1bxpA2 PRO 69 HB3 -0.01 0.04 0.08 -0.04 2.02 2.10 1bxpA2 PRO 69 HG2 0.08 0.05 0.11 -0.04 2.03 2.23 1bxpA2 PRO 69 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1bxpA2 PRO 69 HD2 0.12 0.08 0.13 -0.04 3.68 3.97 1bxpA2 PRO 69 HD3 0.03 0.14 0.13 -0.04 3.65 3.91 1bxpA2 LYS 70 H -0.25 0.26 0.31 -0.55 8.42 8.19 1bxpA2 LYS 70 HA -0.07 0.15 0.58 -0.75 4.32 4.23 1bxpA2 LYS 70 HB2 -0.25 -0.14 0.23 -0.04 1.87 1.66 1bxpA2 LYS 70 HB3 -0.19 0.02 0.07 -0.04 1.79 1.65 1bxpA2 LYS 70 HG2 -0.96 -0.02 -0.02 -0.04 1.46 0.42 1bxpA2 LYS 70 HG3 -1.83 -0.00 -0.31 -0.04 1.46 -0.73 1bxpA2 LYS 70 HD2 -0.60 -0.28 0.10 -0.04 1.69 0.87 1bxpA2 LYS 70 HD3 -0.40 0.14 0.11 -0.04 1.68 1.50 1bxpA2 LYS 70 HE2 -0.24 0.01 0.01 -0.04 2.99 2.72 1bxpA2 LYS 70 HE3 -0.28 -0.04 -0.01 -0.04 2.99 2.61 1bxpA2 GLN 71 H -0.11 0.11 0.04 -0.55 8.47 7.97 1bxpA2 GLN 71 HA -0.03 0.15 0.53 -0.75 4.36 4.26 1bxpA2 GLN 71 HB2 -0.03 0.04 0.14 -0.04 2.15 2.25 1bxpA2 GLN 71 HB3 -0.04 -0.00 0.07 -0.04 2.02 2.01 1bxpA2 GLN 71 HG2 -0.08 -0.06 0.00 -0.04 2.40 2.22 1bxpA2 GLN 71 HG3 -0.05 0.02 0.02 -0.04 2.39 2.34 1bxpA2 GLN 71 HE21 -0.06 0.00 0.01 -0.04 6.97 6.88 1bxpA2 GLN 71 HE22 -0.05 0.01 0.01 -0.04 7.69 7.61 1bxpA2 ARG 72 H -0.03 0.48 -0.50 -0.55 8.46 7.86 1bxpA2 ARG 72 HA -0.02 0.04 0.22 -0.75 4.34 3.82 1bxpA2 ARG 72 HB2 -0.02 0.00 -0.57 -0.04 1.90 1.28 1bxpA2 ARG 72 HB3 -0.01 -0.01 0.18 -0.04 1.80 1.91 1bxpA2 ARG 72 HG2 -0.01 0.05 0.03 -0.04 1.67 1.70 1bxpA2 ARG 72 HG3 -0.01 -0.03 -0.06 -0.04 1.67 1.53 1bxpA2 ARG 72 HD2 -0.01 0.04 0.00 -0.04 3.22 3.21 1bxpA2 ARG 72 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1bxpA2 PRO 73 HA -0.04 0.10 0.34 -0.51 4.44 4.33 1bxpA2 PRO 73 HB2 -0.05 0.04 -0.09 -0.04 2.28 2.13 1bxpA2 PRO 73 HB3 -0.07 -0.00 -0.02 -0.04 2.02 1.88 1bxpA2 PRO 73 HG2 -0.05 0.09 -0.10 -0.04 2.03 1.93 1bxpA2 PRO 73 HG3 -0.11 -0.07 0.01 -0.04 2.03 1.82 1bxpA2 PRO 73 HD2 -0.04 0.15 -0.07 -0.04 3.68 3.68 1bxpA2 PRO 73 HD3 -0.07 -0.08 -0.52 -0.04 3.65 2.94 1bxpA2 GLY 74 H -0.03 0.07 0.02 -0.55 8.43 7.95 1bxpA2 GLY 74 HA2 -0.02 0.01 0.16 -0.51 4.01 3.65 1bxpA2 GLY 74 HA3 -0.02 0.23 0.55 -0.51 4.01 4.27