============================================================================= 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 -1.426 8.893 -2.718 -99.200 -91.000 TYR 24 0.840 6.363 1.882 0.285 -99.200 -91.000 TRP 28 1.040 1.563 -7.238 1.548 -99.200 -91.000 TRP6 28 1.020 3.095 -5.423 1.818 -99.200 -91.000 PHE 32 1.000 -10.148 -13.051 4.414 -99.200 -91.000 TYR 54 0.840 10.359 -14.315 -0.198 -99.200 -91.000 HIS 68 0.900 -4.952 1.229 -4.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bxpA4 ILE 1 HA -0.01 -0.09 0.15 -0.75 4.18 3.47 1bxpA4 ILE 1 HB -0.03 -0.15 0.08 -0.04 1.89 1.76 1bxpA4 ILE 1 HG12 -0.01 0.13 0.02 -0.04 1.49 1.58 1bxpA4 ILE 1 HG13 -0.03 -0.05 -0.36 -0.04 1.21 0.73 1bxpA4 ILE 1 HG23 -0.01 -0.00 0.06 -0.04 0.93 0.94 1bxpA4 ILE 1 HD13 -0.02 0.05 0.06 -0.04 0.88 0.94 1bxpA4 VAL 2 H -0.04 0.03 0.09 -0.55 8.24 7.76 1bxpA4 VAL 2 HA -0.04 0.19 0.66 -0.75 4.13 4.19 1bxpA4 VAL 2 HB -0.05 -0.09 -0.10 -0.04 2.12 1.84 1bxpA4 VAL 2 HG13 -0.02 0.03 -0.58 -0.04 0.97 0.36 1bxpA4 VAL 2 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 1bxpA4 CYS 3 H -0.08 0.51 -0.04 -0.55 8.50 8.33 1bxpA4 CYS 3 HA -0.40 0.05 0.77 -0.75 4.58 4.24 1bxpA4 CYS 3 HB2 -0.08 0.00 -0.25 -0.04 2.97 2.60 1bxpA4 CYS 3 HB3 -0.16 0.08 0.06 -0.04 2.97 2.90 1bxpA4 HIS 4 H -0.36 0.11 0.11 -0.55 8.41 7.71 1bxpA4 HIS 4 HA -0.01 0.44 0.62 -0.75 4.63 4.93 1bxpA4 HIS 4 HB2 -0.03 0.04 -0.03 -0.04 3.26 3.21 1bxpA4 HIS 4 HB3 0.00 -0.02 -0.13 -0.04 3.20 3.02 1bxpA4 HIS 4 HD2 -0.02 -0.02 -0.39 -0.04 6.97 6.50 1bxpA4 HIS 4 HE1 -0.01 0.04 -0.12 -0.04 7.75 7.61 1bxpA4 THR 5 H 0.08 0.14 0.20 -0.55 8.28 8.15 1bxpA4 THR 5 HA -0.01 0.33 0.99 -0.75 4.39 4.95 1bxpA4 THR 5 HB 0.04 0.01 0.11 -0.04 4.32 4.44 1bxpA4 THR 5 HG23 0.03 0.06 -0.11 -0.04 1.22 1.16 1bxpA4 THR 6 H -0.02 0.26 0.11 -0.55 8.28 8.08 1bxpA4 THR 6 HA 0.01 0.43 0.72 -0.75 4.39 4.80 1bxpA4 THR 6 HB -0.09 0.17 0.28 -0.04 4.32 4.64 1bxpA4 THR 6 HG23 -0.17 -0.00 0.07 -0.04 1.22 1.07 1bxpA4 ALA 7 H 0.06 -0.04 -0.00 -0.55 8.40 7.88 1bxpA4 ALA 7 HA 0.15 0.14 0.69 -0.75 4.34 4.57 1bxpA4 ALA 7 HB3 0.24 0.00 0.06 -0.04 1.41 1.67 1bxpA4 THR 8 H 0.07 -0.10 -0.20 -0.55 8.28 7.51 1bxpA4 THR 8 HA 0.06 0.15 0.74 -0.75 4.39 4.58 1bxpA4 THR 8 HB 0.05 0.00 0.12 -0.04 4.32 4.45 1bxpA4 THR 8 HG23 0.06 0.01 -0.04 -0.04 1.22 1.21 1bxpA4 SER 9 H 0.04 -0.04 0.03 -0.55 8.46 7.95 1bxpA4 SER 9 HA 0.03 0.08 0.36 -0.75 4.49 4.20 1bxpA4 SER 9 HB2 0.03 -0.04 -0.01 -0.04 3.95 3.89 1bxpA4 SER 9 HB3 0.03 0.01 0.12 -0.04 3.93 4.04 1bxpA4 PRO 10 HA 0.03 0.15 0.46 -0.51 4.44 4.56 1bxpA4 PRO 10 HB2 0.02 0.06 0.05 -0.04 2.28 2.37 1bxpA4 PRO 10 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 1bxpA4 PRO 10 HG2 0.02 -0.03 0.11 -0.04 2.03 2.09 1bxpA4 PRO 10 HG3 0.02 0.05 0.09 -0.04 2.03 2.14 1bxpA4 PRO 10 HD2 0.02 0.04 0.15 -0.04 3.68 3.86 1bxpA4 PRO 10 HD3 0.02 0.13 0.16 -0.04 3.65 3.92 1bxpA4 ILE 11 H 0.03 0.08 -0.06 -0.55 8.25 7.75 1bxpA4 ILE 11 HA 0.04 0.11 0.28 -0.75 4.18 3.86 1bxpA4 ILE 11 HB 0.03 -0.03 -0.74 -0.04 1.89 1.11 1bxpA4 ILE 11 HG12 0.05 -0.18 -0.10 -0.04 1.49 1.22 1bxpA4 ILE 11 HG13 0.03 0.33 0.24 -0.04 1.21 1.77 1bxpA4 ILE 11 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 1bxpA4 ILE 11 HD13 0.18 -0.03 -0.04 -0.04 0.88 0.94 1bxpA4 SER 12 H 0.07 0.09 0.19 -0.55 8.46 8.26 1bxpA4 SER 12 HA 0.03 0.10 0.47 -0.75 4.49 4.35 1bxpA4 SER 12 HB2 0.04 0.03 0.04 -0.04 3.95 4.01 1bxpA4 SER 12 HB3 0.03 0.16 -0.31 -0.04 3.93 3.77 1bxpA4 ALA 13 H 0.13 0.17 0.06 -0.55 8.40 8.21 1bxpA4 ALA 13 HA 0.15 0.42 0.49 -0.75 4.34 4.63 1bxpA4 ALA 13 HB3 0.15 -0.02 -0.05 -0.04 1.41 1.44 1bxpA4 VAL 14 H 0.02 0.55 0.31 -0.55 8.24 8.57 1bxpA4 VAL 14 HA 0.02 0.11 0.98 -0.75 4.13 4.48 1bxpA4 VAL 14 HB 0.02 -0.01 0.06 -0.04 2.12 2.14 1bxpA4 VAL 14 HG13 0.03 0.01 -0.27 -0.04 0.97 0.70 1bxpA4 VAL 14 HG23 0.02 0.11 -0.04 -0.04 0.95 1.01 1bxpA4 THR 15 H 0.00 0.06 0.13 -0.55 8.28 7.93 1bxpA4 THR 15 HA -0.01 0.13 0.43 -0.75 4.39 4.18 1bxpA4 THR 15 HB 0.01 -0.03 -0.00 -0.04 4.32 4.25 1bxpA4 THR 15 HG23 0.00 0.07 0.08 -0.04 1.22 1.32 1bxpA4 CYS 16 H 0.00 0.29 0.24 -0.55 8.50 8.48 1bxpA4 CYS 16 HA 0.02 0.09 0.77 -0.75 4.58 4.71 1bxpA4 CYS 16 HB2 0.02 0.22 0.10 -0.04 2.97 3.26 1bxpA4 CYS 16 HB3 0.03 -0.14 0.13 -0.04 2.97 2.95 1bxpA4 PRO 17 HA 0.01 0.10 0.38 -0.51 4.44 4.43 1bxpA4 PRO 17 HB2 0.01 0.08 -0.02 -0.04 2.28 2.31 1bxpA4 PRO 17 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 1bxpA4 PRO 17 HG2 0.02 -0.07 -0.08 -0.04 2.03 1.86 1bxpA4 PRO 17 HG3 0.03 0.03 0.02 -0.04 2.03 2.07 1bxpA4 PRO 17 HD2 0.03 0.04 0.18 -0.04 3.68 3.90 1bxpA4 PRO 17 HD3 0.03 0.17 0.18 -0.04 3.65 3.98 1bxpA4 PRO 18 HA 0.01 0.11 0.39 -0.51 4.44 4.44 1bxpA4 PRO 18 HB2 0.00 0.02 0.12 -0.04 2.28 2.38 1bxpA4 PRO 18 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1bxpA4 PRO 18 HG2 0.01 0.01 0.15 -0.04 2.03 2.16 1bxpA4 PRO 18 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 1bxpA4 PRO 18 HD2 0.01 0.07 0.17 -0.04 3.68 3.88 1bxpA4 PRO 18 HD3 0.01 0.15 0.17 -0.04 3.65 3.93 1bxpA4 GLY 19 H 0.01 0.36 0.04 -0.55 8.43 8.30 1bxpA4 GLY 19 HA2 0.00 -0.00 0.31 -0.51 4.01 3.81 1bxpA4 GLY 19 HA3 0.01 0.07 0.47 -0.51 4.01 4.04 1bxpA4 GLU 20 H 0.02 0.19 -0.15 -0.55 8.60 8.11 1bxpA4 GLU 20 HA 0.02 -0.06 -0.41 -0.75 4.29 3.09 1bxpA4 GLU 20 HB2 0.03 0.09 0.10 -0.04 2.09 2.28 1bxpA4 GLU 20 HB3 0.06 -0.11 0.05 -0.04 1.99 1.94 1bxpA4 GLU 20 HG2 0.02 -0.23 -0.17 -0.04 2.34 1.92 1bxpA4 GLU 20 HG3 0.02 -0.00 -0.11 -0.04 2.34 2.21 1bxpA4 ASN 21 H 0.01 0.21 0.39 -0.55 8.53 8.61 1bxpA4 ASN 21 HA 0.01 0.09 0.57 -0.75 4.76 4.67 1bxpA4 ASN 21 HB2 0.01 0.04 0.15 -0.04 2.88 3.03 1bxpA4 ASN 21 HB3 0.01 -0.05 0.17 -0.04 2.79 2.87 1bxpA4 ASN 21 HD21 0.00 -0.06 0.11 -0.04 7.03 7.04 1bxpA4 ASN 21 HD22 0.00 -0.03 0.13 -0.04 7.74 7.80 1bxpA4 LEU 22 H 0.03 0.28 -0.02 -0.55 8.37 8.12 1bxpA4 LEU 22 HA 0.01 0.21 0.74 -0.75 4.35 4.56 1bxpA4 LEU 22 HB2 0.02 0.13 0.22 -0.04 1.64 1.96 1bxpA4 LEU 22 HB3 0.01 -0.01 -0.25 -0.04 1.64 1.35 1bxpA4 LEU 22 HG 0.05 0.04 -0.23 -0.04 1.64 1.46 1bxpA4 LEU 22 HD13 0.05 -0.03 0.03 -0.04 0.93 0.94 1bxpA4 LEU 22 HD23 0.02 -0.02 -0.18 -0.04 0.89 0.67 1bxpA4 CYS 23 H 0.00 0.54 0.29 -0.55 8.50 8.79 1bxpA4 CYS 23 HA 0.05 0.23 1.00 -0.75 4.58 5.11 1bxpA4 CYS 23 HB2 -0.06 -0.10 -0.09 -0.04 2.97 2.68 1bxpA4 CYS 23 HB3 -0.13 0.02 0.21 -0.04 2.97 3.03 1bxpA4 TYR 24 H -0.27 0.39 0.19 -0.55 8.29 8.05 1bxpA4 TYR 24 HA -0.01 0.09 0.57 -0.75 4.56 4.46 1bxpA4 TYR 24 HB2 0.00 0.19 0.04 -0.04 3.06 3.26 1bxpA4 TYR 24 HB3 0.00 0.01 -0.52 -0.04 2.98 2.43 1bxpA4 TYR 24 HD2 0.01 -0.09 -0.72 -0.04 7.15 6.31 1bxpA4 TYR 24 HE2 0.06 0.00 0.03 -0.04 6.85 6.90 1bxpA4 ARG 25 H 0.10 0.19 -0.22 -0.55 8.46 7.98 1bxpA4 ARG 25 HA -0.18 0.08 0.95 -0.75 4.34 4.44 1bxpA4 ARG 25 HB2 -0.03 0.00 0.07 -0.04 1.90 1.90 1bxpA4 ARG 25 HB3 -0.06 0.05 -0.04 -0.04 1.80 1.71 1bxpA4 ARG 25 HG2 -0.05 -0.01 -0.39 -0.04 1.67 1.18 1bxpA4 ARG 25 HG3 -0.00 -0.08 -0.21 -0.04 1.67 1.34 1bxpA4 ARG 25 HD2 -0.00 0.19 -0.02 -0.04 3.22 3.35 1bxpA4 ARG 25 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.10 1bxpA4 LYS 26 H -0.11 0.28 -0.24 -0.55 8.42 7.80 1bxpA4 LYS 26 HA -0.04 0.28 1.06 -0.75 4.32 4.86 1bxpA4 LYS 26 HB2 0.27 0.29 0.15 -0.04 1.87 2.54 1bxpA4 LYS 26 HB3 -0.73 -0.09 0.01 -0.04 1.79 0.94 1bxpA4 LYS 26 HG2 0.26 -0.01 0.02 -0.04 1.46 1.69 1bxpA4 LYS 26 HG3 0.20 -0.06 -0.06 -0.04 1.46 1.51 1bxpA4 LYS 26 HD2 0.60 0.06 -0.01 -0.04 1.69 2.30 1bxpA4 LYS 26 HD3 0.46 -0.04 -0.04 -0.04 1.68 2.01 1bxpA4 LYS 26 HE2 -0.12 -0.02 -0.08 -0.04 2.99 2.73 1bxpA4 LYS 26 HE3 -0.42 -0.01 -0.12 -0.04 2.99 2.39 1bxpA4 MET 27 H -0.34 0.44 0.31 -0.55 8.47 8.34 1bxpA4 MET 27 HA -1.06 -0.13 0.40 -0.75 4.52 2.97 1bxpA4 MET 27 HB2 -0.23 0.03 -0.53 -0.04 2.15 1.38 1bxpA4 MET 27 HB3 -0.18 0.02 -0.11 -0.04 2.03 1.72 1bxpA4 MET 27 HG2 -0.31 -0.09 -0.07 -0.04 2.63 2.12 1bxpA4 MET 27 HG3 -0.33 -0.00 0.13 -0.04 2.56 2.31 1bxpA4 MET 27 HE3 -0.10 -0.01 -0.09 -0.04 2.10 1.85 1bxpA4 TRP 28 H -0.72 -0.07 0.00 -0.55 7.97 6.63 1bxpA4 TRP 28 HA 0.03 0.29 0.89 -0.75 4.62 5.07 1bxpA4 TRP 28 HB2 0.03 0.05 0.14 -0.04 3.23 3.41 1bxpA4 TRP 28 HB3 0.03 0.09 0.01 -0.04 3.23 3.32 1bxpA4 TRP 28 HD1 0.02 -0.15 -0.04 -0.04 7.22 7.01 1bxpA4 TRP 28 HE1 0.02 0.05 -0.05 -0.04 10.20 10.18 1bxpA4 TRP 28 HE3 0.02 0.06 -0.16 -0.04 7.59 7.47 1bxpA4 TRP 28 HZ2 0.04 0.05 -0.04 -0.04 7.44 7.45 1bxpA4 TRP 28 HZ3 0.04 0.03 -0.04 -0.04 7.13 7.12 1bxpA4 TRP 28 HH2 0.10 0.09 -0.00 -0.04 7.19 7.33 1bxpA4 CYS 29 H 0.72 0.13 0.03 -0.55 8.50 8.84 1bxpA4 CYS 29 HA 0.15 -0.02 0.53 -0.75 4.58 4.49 1bxpA4 CYS 29 HB2 0.14 0.34 -0.17 -0.04 2.97 3.23 1bxpA4 CYS 29 HB3 0.14 -0.02 0.03 -0.04 2.97 3.07 1bxpA4 ASP 30 H 0.18 0.10 0.16 -0.55 8.40 8.30 1bxpA4 ASP 30 HA 0.12 0.18 0.53 -0.75 4.63 4.71 1bxpA4 ASP 30 HB2 0.17 0.05 0.15 -0.04 2.71 3.03 1bxpA4 ASP 30 HB3 0.15 -0.09 0.12 -0.04 2.70 2.85 1bxpA4 ALA 31 H -0.02 0.19 0.18 -0.55 8.40 8.20 1bxpA4 ALA 31 HA -0.17 0.12 0.38 -0.75 4.34 3.92 1bxpA4 ALA 31 HB3 -0.36 0.02 0.12 -0.04 1.41 1.14 1bxpA4 PHE 32 H 0.07 -0.14 -0.66 -0.55 8.34 7.06 1bxpA4 PHE 32 HA 0.02 0.28 0.77 -0.75 4.62 4.94 1bxpA4 PHE 32 HB2 0.03 -0.06 -0.07 -0.04 3.15 3.01 1bxpA4 PHE 32 HB3 0.02 0.05 -0.02 -0.04 3.06 3.07 1bxpA4 PHE 32 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 1bxpA4 PHE 32 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 1bxpA4 PHE 32 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.25 1bxpA4 CYS 33 H 0.11 0.08 -0.24 -0.55 8.50 7.91 1bxpA4 CYS 33 HA 0.10 0.13 0.42 -0.75 4.58 4.48 1bxpA4 CYS 33 HB2 0.11 -0.31 0.32 -0.04 2.97 3.04 1bxpA4 CYS 33 HB3 0.10 0.26 0.11 -0.04 2.97 3.40 1bxpA4 SER 34 H 0.06 0.09 -0.57 -0.55 8.46 7.50 1bxpA4 SER 34 HA 0.05 0.01 0.40 -0.75 4.49 4.19 1bxpA4 SER 34 HB2 0.04 0.00 0.13 -0.04 3.95 4.07 1bxpA4 SER 34 HB3 0.03 -0.01 0.05 -0.04 3.93 3.95 1bxpA4 SER 35 H 0.05 0.29 0.42 -0.55 8.46 8.68 1bxpA4 SER 35 HA 0.05 0.02 0.48 -0.75 4.49 4.29 1bxpA4 SER 35 HB2 0.05 -0.08 0.02 -0.04 3.95 3.90 1bxpA4 SER 35 HB3 0.10 0.16 -0.07 -0.04 3.93 4.07 1bxpA4 ARG 36 H 0.05 0.32 0.31 -0.55 8.46 8.59 1bxpA4 ARG 36 HA 0.02 0.15 0.85 -0.75 4.34 4.60 1bxpA4 ARG 36 HB2 0.03 0.06 -0.02 -0.04 1.90 1.93 1bxpA4 ARG 36 HB3 0.02 -0.02 0.13 -0.04 1.80 1.88 1bxpA4 ARG 36 HG2 0.02 0.12 -0.44 -0.04 1.67 1.32 1bxpA4 ARG 36 HG3 0.04 -0.01 -0.20 -0.04 1.67 1.45 1bxpA4 ARG 36 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.09 1bxpA4 ARG 36 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 1bxpA4 GLY 37 H 0.04 0.18 0.44 -0.55 8.43 8.55 1bxpA4 GLY 37 HA2 0.02 -0.03 0.34 -0.51 4.01 3.83 1bxpA4 GLY 37 HA3 0.01 0.21 0.98 -0.51 4.01 4.70 1bxpA4 LYS 38 H -0.00 0.13 0.12 -0.55 8.42 8.11 1bxpA4 LYS 38 HA 0.05 -0.03 0.67 -0.75 4.32 4.26 1bxpA4 LYS 38 HB2 -0.10 0.11 0.00 -0.04 1.87 1.84 1bxpA4 LYS 38 HB3 0.00 -0.23 -0.45 -0.04 1.79 1.08 1bxpA4 LYS 38 HG2 -0.00 -0.07 0.08 -0.04 1.46 1.42 1bxpA4 LYS 38 HG3 0.01 0.08 -0.00 -0.04 1.46 1.51 1bxpA4 LYS 38 HD2 0.07 -0.01 0.16 -0.04 1.69 1.87 1bxpA4 LYS 38 HD3 0.04 -0.21 -0.32 -0.04 1.68 1.15 1bxpA4 LYS 38 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1bxpA4 LYS 38 HE3 0.08 0.05 0.05 -0.04 2.99 3.13 1bxpA4 VAL 39 H -0.12 -0.14 -0.01 -0.55 8.24 7.43 1bxpA4 VAL 39 HA -0.04 0.30 0.72 -0.75 4.13 4.35 1bxpA4 VAL 39 HB -0.16 -0.02 0.05 -0.04 2.12 1.96 1bxpA4 VAL 39 HG13 0.03 0.08 0.06 -0.04 0.97 1.10 1bxpA4 VAL 39 HG23 0.20 -0.02 0.01 -0.04 0.95 1.10 1bxpA4 VAL 40 H -0.20 0.19 -0.03 -0.55 8.24 7.65 1bxpA4 VAL 40 HA -0.35 0.21 0.63 -0.75 4.13 3.86 1bxpA4 VAL 40 HB -0.48 -0.01 0.03 -0.04 2.12 1.62 1bxpA4 VAL 40 HG13 -0.48 -0.02 -0.06 -0.04 0.97 0.36 1bxpA4 VAL 40 HG23 -0.12 0.02 -0.17 -0.04 0.95 0.63 1bxpA4 GLU 41 H -0.51 0.60 0.03 -0.55 8.60 8.18 1bxpA4 GLU 41 HA -0.10 0.16 0.94 -0.75 4.29 4.54 1bxpA4 GLU 41 HB2 -0.25 -0.03 0.14 -0.04 2.09 1.91 1bxpA4 GLU 41 HB3 0.30 0.04 0.04 -0.04 1.99 2.33 1bxpA4 GLU 41 HG2 0.60 0.05 -0.13 -0.04 2.34 2.82 1bxpA4 GLU 41 HG3 -0.13 0.03 -0.74 -0.04 2.34 1.47 1bxpA4 LEU 42 H -0.18 0.14 0.01 -0.55 8.37 7.79 1bxpA4 LEU 42 HA -0.54 0.01 0.83 -0.75 4.35 3.89 1bxpA4 LEU 42 HB2 -0.16 0.04 0.13 -0.04 1.64 1.62 1bxpA4 LEU 42 HB3 -0.25 0.13 0.21 -0.04 1.64 1.69 1bxpA4 LEU 42 HG -0.17 -0.17 0.01 -0.04 1.64 1.27 1bxpA4 LEU 42 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 1bxpA4 LEU 42 HD23 -0.02 0.06 -0.11 -0.04 0.89 0.79 1bxpA4 GLY 43 H -0.80 0.30 0.41 -0.55 8.43 7.80 1bxpA4 GLY 43 HA2 -0.17 0.25 0.32 -0.51 4.01 3.90 1bxpA4 GLY 43 HA3 -0.20 0.03 0.68 -0.51 4.01 4.00 1bxpA4 CYS 44 H 0.31 0.14 0.17 -0.55 8.50 8.57 1bxpA4 CYS 44 HA 0.14 0.29 1.04 -0.75 4.58 5.30 1bxpA4 CYS 44 HB2 0.12 -0.07 0.08 -0.04 2.97 3.06 1bxpA4 CYS 44 HB3 0.08 0.06 0.09 -0.04 2.97 3.15 1bxpA4 ALA 45 H 0.11 0.65 0.26 -0.55 8.40 8.87 1bxpA4 ALA 45 HA -0.00 0.03 0.47 -0.75 4.34 4.09 1bxpA4 ALA 45 HB3 -0.02 0.01 -0.36 -0.04 1.41 1.00 1bxpA4 ALA 46 H -0.01 0.18 0.10 -0.55 8.40 8.11 1bxpA4 ALA 46 HA 0.01 0.09 0.61 -0.75 4.34 4.29 1bxpA4 ALA 46 HB3 -0.01 0.02 0.02 -0.04 1.41 1.41 1bxpA4 THR 47 H -0.01 0.11 -0.21 -0.55 8.28 7.62 1bxpA4 THR 47 HA 0.01 0.08 0.39 -0.75 4.39 4.12 1bxpA4 THR 47 HB -0.00 0.19 -0.30 -0.04 4.32 4.17 1bxpA4 THR 47 HG23 -0.01 -0.02 -0.25 -0.04 1.22 0.90 1bxpA4 CYS 48 H 0.01 0.10 0.01 -0.55 8.50 8.07 1bxpA4 CYS 48 HA 0.02 0.10 0.25 -0.75 4.58 4.20 1bxpA4 CYS 48 HB2 0.01 -0.03 0.10 -0.04 2.97 3.00 1bxpA4 CYS 48 HB3 0.01 0.06 -0.04 -0.04 2.97 2.96 1bxpA4 PRO 49 HA -0.03 0.08 0.51 -0.51 4.44 4.49 1bxpA4 PRO 49 HB2 -0.07 -0.04 -0.06 -0.04 2.28 2.07 1bxpA4 PRO 49 HB3 -0.07 0.01 0.09 -0.04 2.02 2.01 1bxpA4 PRO 49 HG2 -0.14 -0.03 -0.00 -0.04 2.03 1.82 1bxpA4 PRO 49 HG3 -0.19 -0.02 0.03 -0.04 2.03 1.81 1bxpA4 PRO 49 HD2 -0.01 0.08 0.12 -0.04 3.68 3.82 1bxpA4 PRO 49 HD3 -0.04 0.14 -0.05 -0.04 3.65 3.66 1bxpA4 SER 50 H -0.03 0.19 0.06 -0.55 8.46 8.13 1bxpA4 SER 50 HA -0.02 -0.00 0.47 -0.75 4.49 4.17 1bxpA4 SER 50 HB2 -0.02 0.04 0.04 -0.04 3.95 3.97 1bxpA4 SER 50 HB3 -0.01 0.05 -0.55 -0.04 3.93 3.38 1bxpA4 LYS 51 H -0.05 0.14 -0.02 -0.55 8.42 7.93 1bxpA4 LYS 51 HA -0.04 0.10 0.43 -0.75 4.32 4.06 1bxpA4 LYS 51 HB2 -0.03 -0.10 -0.38 -0.04 1.87 1.31 1bxpA4 LYS 51 HB3 -0.03 -0.00 0.20 -0.04 1.79 1.91 1bxpA4 LYS 51 HG2 -0.02 0.25 0.34 -0.04 1.46 1.99 1bxpA4 LYS 51 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.37 1bxpA4 LYS 51 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1bxpA4 LYS 51 HD3 -0.01 -0.03 0.07 -0.04 1.68 1.66 1bxpA4 LYS 51 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 1bxpA4 LYS 51 HE3 -0.02 -0.00 0.04 -0.04 2.99 2.97 1bxpA4 LYS 52 H -0.12 0.18 -0.05 -0.55 8.42 7.87 1bxpA4 LYS 52 HA -0.49 0.17 0.55 -0.75 4.32 3.80 1bxpA4 LYS 52 HB2 -0.18 -0.11 -0.29 -0.04 1.87 1.25 1bxpA4 LYS 52 HB3 -0.49 -0.14 0.10 -0.04 1.79 1.21 1bxpA4 LYS 52 HG2 -0.29 -0.04 0.03 -0.04 1.46 1.13 1bxpA4 LYS 52 HG3 -0.28 0.11 0.31 -0.04 1.46 1.57 1bxpA4 LYS 52 HD2 -0.08 -0.07 -0.27 -0.04 1.69 1.23 1bxpA4 LYS 52 HD3 -0.05 -0.07 -0.06 -0.04 1.68 1.46 1bxpA4 LYS 52 HE2 0.00 0.08 0.11 -0.04 2.99 3.15 1bxpA4 LYS 52 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 1bxpA4 PRO 53 HA -0.05 0.12 0.40 -0.51 4.44 4.40 1bxpA4 PRO 53 HB2 0.14 0.07 0.09 -0.04 2.28 2.53 1bxpA4 PRO 53 HB3 0.04 0.03 0.12 -0.04 2.02 2.16 1bxpA4 PRO 53 HG2 0.53 0.06 0.01 -0.04 2.03 2.59 1bxpA4 PRO 53 HG3 0.16 0.06 0.05 -0.04 2.03 2.26 1bxpA4 PRO 53 HD2 -0.27 0.14 0.17 -0.04 3.68 3.67 1bxpA4 PRO 53 HD3 -0.06 0.13 0.07 -0.04 3.65 3.75 1bxpA4 TYR 54 H -1.05 -0.08 -0.72 -0.55 8.29 5.88 1bxpA4 TYR 54 HA 0.03 0.24 0.88 -0.75 4.56 4.96 1bxpA4 TYR 54 HB2 0.04 0.01 0.05 -0.04 3.06 3.12 1bxpA4 TYR 54 HB3 0.02 0.03 0.00 -0.04 2.98 2.99 1bxpA4 TYR 54 HD2 0.02 0.02 -0.19 -0.04 7.15 6.97 1bxpA4 TYR 54 HE2 0.01 0.02 0.00 -0.04 6.85 6.84 1bxpA4 GLU 55 H -0.24 0.22 -0.09 -0.55 8.60 7.95 1bxpA4 GLU 55 HA 0.13 0.22 0.91 -0.75 4.29 4.80 1bxpA4 GLU 55 HB2 -0.09 -0.01 0.09 -0.04 2.09 2.04 1bxpA4 GLU 55 HB3 0.16 -0.08 0.18 -0.04 1.99 2.21 1bxpA4 GLU 55 HG2 0.17 0.11 -0.16 -0.04 2.34 2.42 1bxpA4 GLU 55 HG3 -0.17 -0.11 -0.12 -0.04 2.34 1.89 1bxpA4 GLU 56 H 0.10 0.14 0.20 -0.55 8.60 8.50 1bxpA4 GLU 56 HA 0.00 0.04 0.57 -0.75 4.29 4.15 1bxpA4 GLU 56 HB2 0.01 0.02 -0.55 -0.04 2.09 1.53 1bxpA4 GLU 56 HB3 -0.04 -0.06 -0.02 -0.04 1.99 1.84 1bxpA4 GLU 56 HG2 -0.00 0.05 0.20 -0.04 2.34 2.55 1bxpA4 GLU 56 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.25 1bxpA4 VAL 57 H 0.01 0.21 0.22 -0.55 8.24 8.12 1bxpA4 VAL 57 HA 0.03 0.29 1.06 -0.75 4.13 4.75 1bxpA4 VAL 57 HB 0.08 -0.08 -0.09 -0.04 2.12 1.98 1bxpA4 VAL 57 HG13 0.01 -0.02 0.00 -0.04 0.97 0.92 1bxpA4 VAL 57 HG23 0.08 -0.02 -0.10 -0.04 0.95 0.87 1bxpA4 THR 58 H 0.11 0.13 0.17 -0.55 8.28 8.13 1bxpA4 THR 58 HA 0.03 0.19 0.81 -0.75 4.39 4.66 1bxpA4 THR 58 HB 0.02 -0.02 0.12 -0.04 4.32 4.40 1bxpA4 THR 58 HG23 0.01 0.02 0.12 -0.04 1.22 1.33 1bxpA4 CYS 59 H 0.03 0.21 0.21 -0.55 8.50 8.40 1bxpA4 CYS 59 HA 0.09 0.36 1.03 -0.75 4.58 5.30 1bxpA4 CYS 59 HB2 0.03 -0.04 -0.01 -0.04 2.97 2.90 1bxpA4 CYS 59 HB3 0.03 -0.04 0.02 -0.04 2.97 2.94 1bxpA4 CYS 60 H 0.03 0.38 0.11 -0.55 8.50 8.47 1bxpA4 CYS 60 HA 0.00 0.04 0.54 -0.75 4.58 4.41 1bxpA4 CYS 60 HB2 -0.01 0.46 -0.09 -0.04 2.97 3.29 1bxpA4 CYS 60 HB3 -0.02 -0.12 -0.65 -0.04 2.97 2.13 1bxpA4 SER 61 H -0.00 0.05 0.19 -0.55 8.46 8.15 1bxpA4 SER 61 HA -0.00 0.25 1.01 -0.75 4.49 4.99 1bxpA4 SER 61 HB2 0.00 0.07 0.10 -0.04 3.95 4.09 1bxpA4 SER 61 HB3 0.00 -0.05 -0.04 -0.04 3.93 3.80 1bxpA4 THR 62 H -0.01 -0.12 0.14 -0.55 8.28 7.75 1bxpA4 THR 62 HA -0.00 0.11 0.45 -0.75 4.39 4.19 1bxpA4 THR 62 HB 0.00 0.10 -0.06 -0.04 4.32 4.32 1bxpA4 THR 62 HG23 0.00 0.03 0.10 -0.04 1.22 1.30 1bxpA4 ASP 63 H -0.00 0.09 0.11 -0.55 8.40 8.05 1bxpA4 ASP 63 HA -0.01 0.05 0.45 -0.75 4.63 4.35 1bxpA4 ASP 63 HB2 0.01 -0.02 0.17 -0.04 2.71 2.82 1bxpA4 ASP 63 HB3 0.01 0.03 0.00 -0.04 2.70 2.70 1bxpA4 LYS 64 H -0.06 0.21 0.17 -0.55 8.42 8.18 1bxpA4 LYS 64 HA -0.30 0.02 0.25 -0.75 4.32 3.54 1bxpA4 LYS 64 HB2 0.11 0.18 -0.15 -0.04 1.87 1.98 1bxpA4 LYS 64 HB3 0.44 -0.05 0.05 -0.04 1.79 2.20 1bxpA4 LYS 64 HG2 0.01 0.02 -0.08 -0.04 1.46 1.37 1bxpA4 LYS 64 HG3 0.04 -0.06 -0.25 -0.04 1.46 1.14 1bxpA4 LYS 64 HD2 0.17 0.01 -0.06 -0.04 1.69 1.77 1bxpA4 LYS 64 HD3 0.17 -0.01 -0.06 -0.04 1.68 1.74 1bxpA4 LYS 64 HE2 0.05 0.01 -0.03 -0.04 2.99 2.98 1bxpA4 LYS 64 HE3 0.04 -0.02 -0.08 -0.04 2.99 2.88 1bxpA4 CYS 65 H -0.06 0.26 -0.32 -0.55 8.50 7.83 1bxpA4 CYS 65 HA 0.03 0.23 0.58 -0.75 4.58 4.67 1bxpA4 CYS 65 HB2 -0.00 0.02 0.22 -0.04 2.97 3.16 1bxpA4 CYS 65 HB3 0.00 -0.01 -0.04 -0.04 2.97 2.88 1bxpA4 ASN 66 H 0.10 0.09 -0.85 -0.55 8.53 7.32 1bxpA4 ASN 66 HA 0.03 0.22 0.63 -0.75 4.76 4.89 1bxpA4 ASN 66 HB2 -0.17 -0.10 -0.00 -0.04 2.88 2.57 1bxpA4 ASN 66 HB3 0.21 -0.02 0.14 -0.04 2.79 3.07 1bxpA4 ASN 66 HD21 -0.04 0.21 -0.50 -0.04 7.03 6.65 1bxpA4 ASN 66 HD22 -0.10 -0.09 -0.49 -0.04 7.74 7.02 1bxpA4 PRO 67 HA -0.08 0.02 0.45 -0.51 4.44 4.31 1bxpA4 PRO 67 HB2 -0.07 0.04 0.05 -0.04 2.28 2.26 1bxpA4 PRO 67 HB3 -0.06 0.01 0.05 -0.04 2.02 1.98 1bxpA4 PRO 67 HG2 -0.00 0.02 0.05 -0.04 2.03 2.06 1bxpA4 PRO 67 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 1bxpA4 PRO 67 HD2 0.04 0.28 -0.60 -0.04 3.68 3.35 1bxpA4 PRO 67 HD3 0.10 0.14 -0.15 -0.04 3.65 3.70 1bxpA4 HIS 68 H 0.01 0.14 0.14 -0.55 8.41 8.15 1bxpA4 HIS 68 HA -0.04 0.13 0.45 -0.75 4.63 4.43 1bxpA4 HIS 68 HB2 -0.06 0.07 0.03 -0.04 3.26 3.26 1bxpA4 HIS 68 HB3 -0.06 -0.04 -0.01 -0.04 3.20 3.05 1bxpA4 HIS 68 HD2 -0.05 0.02 0.03 -0.04 6.97 6.92 1bxpA4 HIS 68 HE1 -0.04 0.06 -0.14 -0.04 7.75 7.59 1bxpA4 PRO 69 HA -0.08 0.02 0.31 -0.51 4.44 4.18 1bxpA4 PRO 69 HB2 0.01 0.08 0.11 -0.04 2.28 2.44 1bxpA4 PRO 69 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1bxpA4 PRO 69 HG2 0.11 0.05 0.09 -0.04 2.03 2.24 1bxpA4 PRO 69 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1bxpA4 PRO 69 HD2 0.15 0.06 0.12 -0.04 3.68 3.98 1bxpA4 PRO 69 HD3 0.03 0.13 0.13 -0.04 3.65 3.90 1bxpA4 LYS 70 H -0.29 0.28 0.25 -0.55 8.42 8.11 1bxpA4 LYS 70 HA -0.11 0.11 0.47 -0.75 4.32 4.04 1bxpA4 LYS 70 HB2 -0.22 -0.12 0.20 -0.04 1.87 1.69 1bxpA4 LYS 70 HB3 -0.17 0.00 0.06 -0.04 1.79 1.64 1bxpA4 LYS 70 HG2 -0.48 -0.04 -0.03 -0.04 1.46 0.86 1bxpA4 LYS 70 HG3 -1.62 0.03 -0.22 -0.04 1.46 -0.40 1bxpA4 LYS 70 HD2 -0.39 -0.17 0.02 -0.04 1.69 1.11 1bxpA4 LYS 70 HD3 -0.34 0.20 0.05 -0.04 1.68 1.55 1bxpA4 LYS 70 HE2 -0.19 -0.02 0.01 -0.04 2.99 2.75 1bxpA4 LYS 70 HE3 -0.21 -0.03 -0.02 -0.04 2.99 2.69 1bxpA4 GLN 71 H -0.10 0.10 0.03 -0.55 8.47 7.95 1bxpA4 GLN 71 HA -0.03 0.18 0.60 -0.75 4.36 4.35 1bxpA4 GLN 71 HB2 -0.05 -0.03 0.17 -0.04 2.15 2.20 1bxpA4 GLN 71 HB3 -0.03 0.01 0.16 -0.04 2.02 2.12 1bxpA4 GLN 71 HG2 -0.03 0.00 0.00 -0.04 2.40 2.34 1bxpA4 GLN 71 HG3 -0.03 0.06 -0.13 -0.04 2.39 2.25 1bxpA4 GLN 71 HE21 -0.05 -0.00 0.00 -0.04 6.97 6.87 1bxpA4 GLN 71 HE22 -0.04 0.01 0.02 -0.04 7.69 7.63 1bxpA4 ARG 72 H -0.03 0.48 -0.40 -0.55 8.46 7.96 1bxpA4 ARG 72 HA -0.03 0.17 0.88 -0.75 4.34 4.61 1bxpA4 ARG 72 HB2 -0.03 -0.04 -0.17 -0.04 1.90 1.62 1bxpA4 ARG 72 HB3 -0.02 0.12 -0.10 -0.04 1.80 1.77 1bxpA4 ARG 72 HG2 -0.03 0.04 -0.03 -0.04 1.67 1.61 1bxpA4 ARG 72 HG3 -0.05 -0.08 -0.41 -0.04 1.67 1.09 1bxpA4 ARG 72 HD2 -0.04 -0.05 -0.09 -0.04 3.22 3.00 1bxpA4 ARG 72 HD3 -0.03 0.03 -0.06 -0.04 3.22 3.12 1bxpA4 PRO 73 HA -0.01 0.06 0.42 -0.51 4.44 4.40 1bxpA4 PRO 73 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.27 1bxpA4 PRO 73 HB3 -0.01 0.01 0.07 -0.04 2.02 2.04 1bxpA4 PRO 73 HG2 -0.01 0.03 0.03 -0.04 2.03 2.04 1bxpA4 PRO 73 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1bxpA4 PRO 73 HD2 -0.02 0.08 0.20 -0.04 3.68 3.91 1bxpA4 PRO 73 HD3 -0.02 0.18 0.15 -0.04 3.65 3.93 1bxpA4 GLY 74 H -0.00 0.10 0.07 -0.55 8.43 8.04 1bxpA4 GLY 74 HA2 -0.00 0.11 0.31 -0.51 4.01 3.92 1bxpA4 GLY 74 HA3 -0.00 0.13 0.16 -0.51 4.01 3.78