============================================================================= 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 -1.702 8.902 -1.438 -99.200 -91.000 TYR 24 0.840 6.376 1.848 0.276 -99.200 -91.000 TRP 28 1.040 1.834 -7.306 0.934 -99.200 -91.000 TRP6 28 1.020 3.404 -5.596 1.522 -99.200 -91.000 PHE 32 1.000 -9.091 -17.102 2.031 -99.200 -91.000 TYR 54 0.840 10.991 -14.081 -2.085 -99.200 -91.000 HIS 68 0.900 -5.044 0.988 -3.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bxpA20 ILE 1 HA -0.01 -0.15 0.12 -0.75 4.18 3.39 1bxpA20 ILE 1 HB -0.03 0.01 -0.36 -0.04 1.89 1.47 1bxpA20 ILE 1 HG12 -0.01 0.11 -0.00 -0.04 1.49 1.55 1bxpA20 ILE 1 HG13 -0.02 -0.04 -0.27 -0.04 1.21 0.84 1bxpA20 ILE 1 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1bxpA20 ILE 1 HD13 -0.01 0.02 -0.22 -0.04 0.88 0.62 1bxpA20 VAL 2 H -0.03 -0.03 0.03 -0.55 8.24 7.66 1bxpA20 VAL 2 HA -0.03 0.17 0.55 -0.75 4.13 4.07 1bxpA20 VAL 2 HB -0.03 -0.14 -0.09 -0.04 2.12 1.81 1bxpA20 VAL 2 HG13 -0.00 0.05 -0.71 -0.04 0.97 0.26 1bxpA20 VAL 2 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.84 1bxpA20 CYS 3 H -0.05 0.52 -0.01 -0.55 8.50 8.41 1bxpA20 CYS 3 HA -0.32 0.06 0.81 -0.75 4.58 4.37 1bxpA20 CYS 3 HB2 -0.05 -0.03 -0.28 -0.04 2.97 2.56 1bxpA20 CYS 3 HB3 -0.13 0.11 0.02 -0.04 2.97 2.92 1bxpA20 HIS 4 H -0.38 0.11 0.08 -0.55 8.41 7.68 1bxpA20 HIS 4 HA -0.01 0.35 0.36 -0.75 4.63 4.58 1bxpA20 HIS 4 HB2 -0.04 0.06 -0.05 -0.04 3.26 3.19 1bxpA20 HIS 4 HB3 -0.01 -0.01 -0.16 -0.04 3.20 2.97 1bxpA20 HIS 4 HD2 -0.01 0.04 -0.37 -0.04 6.97 6.58 1bxpA20 HIS 4 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 1bxpA20 THR 5 H 0.08 0.16 0.19 -0.55 8.28 8.16 1bxpA20 THR 5 HA -0.00 0.37 1.01 -0.75 4.39 5.02 1bxpA20 THR 5 HB 0.05 -0.00 0.13 -0.04 4.32 4.46 1bxpA20 THR 5 HG23 0.04 0.06 -0.02 -0.04 1.22 1.26 1bxpA20 THR 6 H -0.02 0.30 0.15 -0.55 8.28 8.16 1bxpA20 THR 6 HA 0.00 0.39 0.75 -0.75 4.39 4.77 1bxpA20 THR 6 HB -0.08 0.18 0.28 -0.04 4.32 4.65 1bxpA20 THR 6 HG23 -0.16 -0.01 0.11 -0.04 1.22 1.12 1bxpA20 ALA 7 H 0.05 -0.05 0.02 -0.55 8.40 7.88 1bxpA20 ALA 7 HA 0.11 0.16 0.71 -0.75 4.34 4.57 1bxpA20 ALA 7 HB3 0.20 -0.01 0.06 -0.04 1.41 1.62 1bxpA20 THR 8 H 0.06 -0.11 -0.17 -0.55 8.28 7.51 1bxpA20 THR 8 HA 0.05 0.15 0.74 -0.75 4.39 4.58 1bxpA20 THR 8 HB 0.04 0.01 0.12 -0.04 4.32 4.44 1bxpA20 THR 8 HG23 0.06 0.02 -0.03 -0.04 1.22 1.23 1bxpA20 SER 9 H 0.04 -0.05 0.05 -0.55 8.46 7.95 1bxpA20 SER 9 HA 0.03 0.07 0.36 -0.75 4.49 4.19 1bxpA20 SER 9 HB2 0.03 -0.07 0.14 -0.04 3.95 4.00 1bxpA20 SER 9 HB3 0.03 -0.04 0.00 -0.04 3.93 3.88 1bxpA20 PRO 10 HA 0.02 0.14 0.43 -0.51 4.44 4.52 1bxpA20 PRO 10 HB2 0.01 0.06 0.08 -0.04 2.28 2.40 1bxpA20 PRO 10 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1bxpA20 PRO 10 HG2 0.01 -0.09 0.08 -0.04 2.03 2.00 1bxpA20 PRO 10 HG3 0.01 0.05 0.08 -0.04 2.03 2.14 1bxpA20 PRO 10 HD2 0.02 0.04 0.16 -0.04 3.68 3.86 1bxpA20 PRO 10 HD3 0.02 0.14 0.16 -0.04 3.65 3.93 1bxpA20 ILE 11 H 0.02 0.07 -0.08 -0.55 8.25 7.71 1bxpA20 ILE 11 HA 0.02 0.11 0.29 -0.75 4.18 3.85 1bxpA20 ILE 11 HB 0.02 0.00 -0.67 -0.04 1.89 1.20 1bxpA20 ILE 11 HG12 0.03 -0.14 -0.07 -0.04 1.49 1.27 1bxpA20 ILE 11 HG13 0.03 0.24 0.20 -0.04 1.21 1.64 1bxpA20 ILE 11 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1bxpA20 ILE 11 HD13 0.14 -0.03 -0.02 -0.04 0.88 0.93 1bxpA20 SER 12 H 0.05 0.14 0.17 -0.55 8.46 8.28 1bxpA20 SER 12 HA 0.00 0.10 0.45 -0.75 4.49 4.29 1bxpA20 SER 12 HB2 0.04 0.03 0.00 -0.04 3.95 3.98 1bxpA20 SER 12 HB3 0.01 0.21 -0.15 -0.04 3.93 3.96 1bxpA20 ALA 13 H 0.18 0.16 0.04 -0.55 8.40 8.23 1bxpA20 ALA 13 HA 0.15 0.30 0.03 -0.75 4.34 4.07 1bxpA20 ALA 13 HB3 0.07 -0.03 -0.07 -0.04 1.41 1.34 1bxpA20 VAL 14 H 0.04 0.47 0.35 -0.55 8.24 8.56 1bxpA20 VAL 14 HA 0.03 0.08 0.82 -0.75 4.13 4.30 1bxpA20 VAL 14 HB 0.02 -0.02 0.08 -0.04 2.12 2.17 1bxpA20 VAL 14 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 1bxpA20 VAL 14 HG23 0.03 0.10 -0.07 -0.04 0.95 0.97 1bxpA20 THR 15 H 0.01 0.06 0.15 -0.55 8.28 7.95 1bxpA20 THR 15 HA 0.00 0.03 0.36 -0.75 4.39 4.03 1bxpA20 THR 15 HB 0.01 -0.02 0.00 -0.04 4.32 4.27 1bxpA20 THR 15 HG23 0.01 0.03 0.02 -0.04 1.22 1.23 1bxpA20 CYS 16 H 0.01 0.21 0.18 -0.55 8.50 8.35 1bxpA20 CYS 16 HA 0.02 0.09 0.81 -0.75 4.58 4.75 1bxpA20 CYS 16 HB2 0.02 0.26 0.06 -0.04 2.97 3.27 1bxpA20 CYS 16 HB3 0.03 -0.15 0.12 -0.04 2.97 2.94 1bxpA20 PRO 17 HA 0.01 0.13 0.39 -0.51 4.44 4.46 1bxpA20 PRO 17 HB2 0.01 -0.08 0.11 -0.04 2.28 2.27 1bxpA20 PRO 17 HB3 0.01 0.06 0.12 -0.04 2.02 2.18 1bxpA20 PRO 17 HG2 0.02 -0.23 0.07 -0.04 2.03 1.85 1bxpA20 PRO 17 HG3 0.02 0.07 0.08 -0.04 2.03 2.17 1bxpA20 PRO 17 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 1bxpA20 PRO 17 HD3 0.03 0.17 0.19 -0.04 3.65 4.00 1bxpA20 PRO 18 HA 0.01 0.18 0.31 -0.51 4.44 4.43 1bxpA20 PRO 18 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 1bxpA20 PRO 18 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1bxpA20 PRO 18 HG2 0.01 0.01 -0.00 -0.04 2.03 2.00 1bxpA20 PRO 18 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 1bxpA20 PRO 18 HD2 0.01 0.04 0.20 -0.04 3.68 3.89 1bxpA20 PRO 18 HD3 0.01 0.16 0.17 -0.04 3.65 3.95 1bxpA20 GLY 19 H 0.01 -0.08 -0.72 -0.55 8.43 7.10 1bxpA20 GLY 19 HA2 0.00 0.15 0.59 -0.51 4.01 4.25 1bxpA20 GLY 19 HA3 0.00 -0.07 0.23 -0.51 4.01 3.66 1bxpA20 GLU 20 H 0.01 0.01 -0.12 -0.55 8.60 7.95 1bxpA20 GLU 20 HA 0.01 -0.08 -0.36 -0.75 4.29 3.11 1bxpA20 GLU 20 HB2 0.03 0.06 0.09 -0.04 2.09 2.23 1bxpA20 GLU 20 HB3 0.05 -0.06 -0.00 -0.04 1.99 1.94 1bxpA20 GLU 20 HG2 0.05 0.12 -0.81 -0.04 2.34 1.66 1bxpA20 GLU 20 HG3 0.00 -0.21 -0.12 -0.04 2.34 1.97 1bxpA20 ASN 21 H 0.01 0.18 0.28 -0.55 8.53 8.45 1bxpA20 ASN 21 HA 0.01 0.13 0.53 -0.75 4.76 4.67 1bxpA20 ASN 21 HB2 0.01 0.02 0.13 -0.04 2.88 3.00 1bxpA20 ASN 21 HB3 0.00 -0.06 0.13 -0.04 2.79 2.82 1bxpA20 ASN 21 HD21 0.00 -0.04 0.11 -0.04 7.03 7.06 1bxpA20 ASN 21 HD22 0.00 -0.06 0.11 -0.04 7.74 7.76 1bxpA20 LEU 22 H 0.02 0.24 0.01 -0.55 8.37 8.10 1bxpA20 LEU 22 HA 0.01 0.20 0.78 -0.75 4.35 4.59 1bxpA20 LEU 22 HB2 0.02 0.39 0.33 -0.04 1.64 2.33 1bxpA20 LEU 22 HB3 0.01 -0.06 -0.16 -0.04 1.64 1.40 1bxpA20 LEU 22 HG 0.04 0.09 -0.10 -0.04 1.64 1.63 1bxpA20 LEU 22 HD13 0.05 -0.00 0.06 -0.04 0.93 0.99 1bxpA20 LEU 22 HD23 0.01 -0.04 -0.18 -0.04 0.89 0.64 1bxpA20 CYS 23 H 0.01 0.22 0.09 -0.55 8.50 8.27 1bxpA20 CYS 23 HA 0.08 0.19 0.96 -0.75 4.58 5.06 1bxpA20 CYS 23 HB2 -0.06 -0.08 -0.11 -0.04 2.97 2.68 1bxpA20 CYS 23 HB3 -0.11 0.01 0.17 -0.04 2.97 3.00 1bxpA20 TYR 24 H -0.18 0.45 0.21 -0.55 8.29 8.22 1bxpA20 TYR 24 HA -0.02 0.04 0.40 -0.75 4.56 4.22 1bxpA20 TYR 24 HB2 -0.02 0.31 0.14 -0.04 3.06 3.46 1bxpA20 TYR 24 HB3 -0.01 0.01 -0.55 -0.04 2.98 2.39 1bxpA20 TYR 24 HD2 -0.02 -0.09 -0.66 -0.04 7.15 6.34 1bxpA20 TYR 24 HE2 0.02 -0.05 -0.03 -0.04 6.85 6.75 1bxpA20 ARG 25 H 0.16 0.27 -0.07 -0.55 8.46 8.27 1bxpA20 ARG 25 HA -0.29 0.05 0.85 -0.75 4.34 4.20 1bxpA20 ARG 25 HB2 -0.05 -0.01 0.03 -0.04 1.90 1.83 1bxpA20 ARG 25 HB3 -0.10 0.06 -0.05 -0.04 1.80 1.66 1bxpA20 ARG 25 HG2 -0.09 0.11 -0.58 -0.04 1.67 1.07 1bxpA20 ARG 25 HG3 -0.02 -0.10 -0.41 -0.04 1.67 1.09 1bxpA20 ARG 25 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.08 1bxpA20 ARG 25 HD3 -0.03 0.00 -0.13 -0.04 3.22 3.03 1bxpA20 LYS 26 H -0.23 0.24 -0.23 -0.55 8.42 7.64 1bxpA20 LYS 26 HA -0.14 0.22 1.05 -0.75 4.32 4.69 1bxpA20 LYS 26 HB2 0.08 0.31 0.17 -0.04 1.87 2.39 1bxpA20 LYS 26 HB3 -1.52 -0.07 -0.01 -0.04 1.79 0.15 1bxpA20 LYS 26 HG2 0.28 -0.02 0.04 -0.04 1.46 1.72 1bxpA20 LYS 26 HG3 0.16 -0.03 -0.01 -0.04 1.46 1.53 1bxpA20 LYS 26 HD2 0.60 0.07 0.00 -0.04 1.69 2.32 1bxpA20 LYS 26 HD3 0.57 -0.03 -0.02 -0.04 1.68 2.16 1bxpA20 LYS 26 HE2 -0.34 -0.03 -0.09 -0.04 2.99 2.49 1bxpA20 LYS 26 HE3 -0.48 0.01 -0.04 -0.04 2.99 2.44 1bxpA20 MET 27 H -0.55 0.31 0.32 -0.55 8.47 8.00 1bxpA20 MET 27 HA -1.07 -0.02 0.44 -0.75 4.52 3.12 1bxpA20 MET 27 HB2 -0.26 0.07 -0.37 -0.04 2.15 1.55 1bxpA20 MET 27 HB3 -0.19 -0.02 -0.05 -0.04 2.03 1.73 1bxpA20 MET 27 HG2 -0.23 0.05 0.05 -0.04 2.63 2.46 1bxpA20 MET 27 HG3 -0.35 0.06 0.21 -0.04 2.56 2.43 1bxpA20 MET 27 HE3 -0.08 0.02 0.02 -0.04 2.10 2.02 1bxpA20 TRP 28 H -0.37 0.12 -0.02 -0.55 7.97 7.16 1bxpA20 TRP 28 HA 0.03 0.17 0.59 -0.75 4.62 4.66 1bxpA20 TRP 28 HB2 0.04 -0.03 0.16 -0.04 3.23 3.36 1bxpA20 TRP 28 HB3 0.03 0.12 0.09 -0.04 3.23 3.43 1bxpA20 TRP 28 HD1 0.03 0.29 0.22 -0.04 7.22 7.71 1bxpA20 TRP 28 HE1 0.01 0.02 -0.03 -0.04 10.20 10.16 1bxpA20 TRP 28 HE3 0.03 0.06 -0.07 -0.04 7.59 7.56 1bxpA20 TRP 28 HZ2 0.03 0.02 -0.05 -0.04 7.44 7.40 1bxpA20 TRP 28 HZ3 0.05 0.02 -0.02 -0.04 7.13 7.13 1bxpA20 TRP 28 HH2 0.09 0.06 -0.01 -0.04 7.19 7.29 1bxpA20 CYS 29 H 0.67 0.17 0.16 -0.55 8.50 8.95 1bxpA20 CYS 29 HA 0.20 0.22 0.71 -0.75 4.58 4.96 1bxpA20 CYS 29 HB2 0.16 -0.01 -0.05 -0.04 2.97 3.02 1bxpA20 CYS 29 HB3 0.11 -0.03 0.19 -0.04 2.97 3.20 1bxpA20 ASP 30 H 0.13 0.17 0.22 -0.55 8.40 8.38 1bxpA20 ASP 30 HA 0.12 0.21 0.60 -0.75 4.63 4.80 1bxpA20 ASP 30 HB2 0.13 -0.13 0.22 -0.04 2.71 2.89 1bxpA20 ASP 30 HB3 0.16 0.20 -0.02 -0.04 2.70 3.00 1bxpA20 ALA 31 H 0.10 0.22 0.16 -0.55 8.40 8.34 1bxpA20 ALA 31 HA 0.01 0.10 0.36 -0.75 4.34 4.06 1bxpA20 ALA 31 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 1bxpA20 PHE 32 H 0.24 -0.13 -0.50 -0.55 8.34 7.40 1bxpA20 PHE 32 HA 0.02 0.26 0.80 -0.75 4.62 4.95 1bxpA20 PHE 32 HB2 0.03 -0.01 0.05 -0.04 3.15 3.18 1bxpA20 PHE 32 HB3 0.03 -0.24 -0.03 -0.04 3.06 2.77 1bxpA20 PHE 32 HD2 0.02 -0.07 -0.05 -0.04 7.28 7.13 1bxpA20 PHE 32 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 1bxpA20 PHE 32 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 1bxpA20 CYS 33 H 0.19 -0.09 -0.04 -0.55 8.50 8.01 1bxpA20 CYS 33 HA 0.13 -0.04 0.37 -0.75 4.58 4.28 1bxpA20 CYS 33 HB2 0.07 0.02 -0.05 -0.04 2.97 2.97 1bxpA20 CYS 33 HB3 0.06 0.33 -0.14 -0.04 2.97 3.18 1bxpA20 SER 34 H 0.16 -0.13 -0.33 -0.55 8.46 7.61 1bxpA20 SER 34 HA 0.08 0.15 0.45 -0.75 4.49 4.42 1bxpA20 SER 34 HB2 0.15 0.22 -0.62 -0.04 3.95 3.66 1bxpA20 SER 34 HB3 0.15 -0.14 0.03 -0.04 3.93 3.94 1bxpA20 SER 35 H 0.14 0.18 0.04 -0.55 8.46 8.28 1bxpA20 SER 35 HA -0.01 0.15 0.47 -0.75 4.49 4.34 1bxpA20 SER 35 HB2 -0.04 0.03 0.12 -0.04 3.95 4.01 1bxpA20 SER 35 HB3 -0.34 -0.04 0.05 -0.04 3.93 3.57 1bxpA20 ARG 36 H 0.02 -0.12 -0.22 -0.55 8.46 7.58 1bxpA20 ARG 36 HA -0.03 0.22 0.66 -0.75 4.34 4.44 1bxpA20 ARG 36 HB2 0.00 -0.19 0.06 -0.04 1.90 1.73 1bxpA20 ARG 36 HB3 0.05 0.07 0.10 -0.04 1.80 1.98 1bxpA20 ARG 36 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.62 1bxpA20 ARG 36 HG3 -0.04 0.11 0.03 -0.04 1.67 1.73 1bxpA20 ARG 36 HD2 -0.16 0.07 -0.08 -0.04 3.22 3.01 1bxpA20 ARG 36 HD3 -0.29 -0.13 -0.19 -0.04 3.22 2.57 1bxpA20 GLY 37 H 0.03 0.23 -0.70 -0.55 8.43 7.44 1bxpA20 GLY 37 HA2 0.04 0.06 0.23 -0.51 4.01 3.83 1bxpA20 GLY 37 HA3 0.02 0.08 0.26 -0.51 4.01 3.87 1bxpA20 LYS 38 H 0.03 0.10 0.15 -0.55 8.42 8.15 1bxpA20 LYS 38 HA 0.13 -0.07 0.49 -0.75 4.32 4.12 1bxpA20 LYS 38 HB2 -0.06 0.11 0.01 -0.04 1.87 1.89 1bxpA20 LYS 38 HB3 0.06 -0.38 -0.26 -0.04 1.79 1.17 1bxpA20 LYS 38 HG2 0.06 0.14 0.10 -0.04 1.46 1.71 1bxpA20 LYS 38 HG3 0.06 -0.16 -0.04 -0.04 1.46 1.29 1bxpA20 LYS 38 HD2 -0.01 0.01 0.12 -0.04 1.69 1.77 1bxpA20 LYS 38 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1bxpA20 LYS 38 HE2 0.03 -0.10 0.04 -0.04 2.99 2.92 1bxpA20 LYS 38 HE3 0.01 0.00 0.05 -0.04 2.99 3.01 1bxpA20 VAL 39 H 0.20 0.12 0.02 -0.55 8.24 8.03 1bxpA20 VAL 39 HA 0.03 0.14 0.37 -0.75 4.13 3.92 1bxpA20 VAL 39 HB 0.27 -0.05 0.03 -0.04 2.12 2.32 1bxpA20 VAL 39 HG13 0.09 0.04 0.07 -0.04 0.97 1.13 1bxpA20 VAL 39 HG23 0.29 0.03 0.13 -0.04 0.95 1.36 1bxpA20 VAL 40 H -0.09 0.19 -0.03 -0.55 8.24 7.75 1bxpA20 VAL 40 HA -0.36 0.23 0.69 -0.75 4.13 3.94 1bxpA20 VAL 40 HB -0.48 -0.04 0.08 -0.04 2.12 1.64 1bxpA20 VAL 40 HG13 -0.71 -0.02 -0.05 -0.04 0.97 0.14 1bxpA20 VAL 40 HG23 -0.09 0.07 -0.15 -0.04 0.95 0.75 1bxpA20 GLU 41 H -0.52 0.46 -0.03 -0.55 8.60 7.97 1bxpA20 GLU 41 HA -0.09 0.15 0.99 -0.75 4.29 4.59 1bxpA20 GLU 41 HB2 -0.09 -0.03 0.12 -0.04 2.09 2.06 1bxpA20 GLU 41 HB3 0.30 0.00 0.08 -0.04 1.99 2.33 1bxpA20 GLU 41 HG2 0.04 -0.08 -0.84 -0.04 2.34 1.42 1bxpA20 GLU 41 HG3 0.37 -0.03 -0.18 -0.04 2.34 2.46 1bxpA20 LEU 42 H -0.22 0.16 0.00 -0.55 8.37 7.77 1bxpA20 LEU 42 HA -0.65 -0.08 0.60 -0.75 4.35 3.47 1bxpA20 LEU 42 HB2 -0.16 0.00 0.10 -0.04 1.64 1.54 1bxpA20 LEU 42 HB3 -0.28 0.34 0.40 -0.04 1.64 2.06 1bxpA20 LEU 42 HG -0.24 -0.18 -0.02 -0.04 1.64 1.17 1bxpA20 LEU 42 HD13 -0.03 0.03 0.04 -0.04 0.93 0.93 1bxpA20 LEU 42 HD23 -0.08 0.05 -0.08 -0.04 0.89 0.74 1bxpA20 GLY 43 H -0.87 0.42 0.30 -0.55 8.43 7.74 1bxpA20 GLY 43 HA2 -0.13 0.28 0.29 -0.51 4.01 3.93 1bxpA20 GLY 43 HA3 -0.09 0.00 0.60 -0.51 4.01 4.02 1bxpA20 CYS 44 H 0.31 0.12 0.14 -0.55 8.50 8.52 1bxpA20 CYS 44 HA 0.17 0.29 0.96 -0.75 4.58 5.24 1bxpA20 CYS 44 HB2 0.11 -0.08 0.05 -0.04 2.97 3.01 1bxpA20 CYS 44 HB3 0.07 0.12 0.07 -0.04 2.97 3.19 1bxpA20 ALA 45 H 0.10 0.63 0.19 -0.55 8.40 8.77 1bxpA20 ALA 45 HA -0.05 0.01 0.49 -0.75 4.34 4.03 1bxpA20 ALA 45 HB3 -0.10 -0.00 -0.36 -0.04 1.41 0.91 1bxpA20 ALA 46 H -0.03 0.16 0.07 -0.55 8.40 8.05 1bxpA20 ALA 46 HA 0.00 0.02 0.64 -0.75 4.34 4.25 1bxpA20 ALA 46 HB3 -0.01 0.04 0.01 -0.04 1.41 1.41 1bxpA20 THR 47 H -0.03 0.08 -0.26 -0.55 8.28 7.52 1bxpA20 THR 47 HA -0.00 0.10 0.45 -0.75 4.39 4.18 1bxpA20 THR 47 HB -0.01 0.05 -0.14 -0.04 4.32 4.17 1bxpA20 THR 47 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 1bxpA20 CYS 48 H -0.00 0.11 0.02 -0.55 8.50 8.09 1bxpA20 CYS 48 HA -0.00 0.11 0.26 -0.75 4.58 4.18 1bxpA20 CYS 48 HB2 -0.00 -0.03 0.09 -0.04 2.97 2.99 1bxpA20 CYS 48 HB3 0.00 0.05 -0.08 -0.04 2.97 2.89 1bxpA20 PRO 49 HA -0.04 0.05 0.49 -0.51 4.44 4.44 1bxpA20 PRO 49 HB2 -0.06 -0.04 -0.02 -0.04 2.28 2.13 1bxpA20 PRO 49 HB3 -0.08 0.01 0.09 -0.04 2.02 2.01 1bxpA20 PRO 49 HG2 -0.11 -0.03 0.10 -0.04 2.03 1.95 1bxpA20 PRO 49 HG3 -0.22 -0.00 0.06 -0.04 2.03 1.83 1bxpA20 PRO 49 HD2 -0.04 0.09 0.13 -0.04 3.68 3.81 1bxpA20 PRO 49 HD3 -0.09 0.17 0.04 -0.04 3.65 3.73 1bxpA20 SER 50 H -0.02 0.22 0.09 -0.55 8.46 8.20 1bxpA20 SER 50 HA -0.03 0.10 0.77 -0.75 4.49 4.58 1bxpA20 SER 50 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.98 1bxpA20 SER 50 HB3 -0.02 -0.00 -0.01 -0.04 3.93 3.85 1bxpA20 LYS 51 H -0.06 0.16 -0.04 -0.55 8.42 7.93 1bxpA20 LYS 51 HA -0.04 0.10 0.43 -0.75 4.32 4.05 1bxpA20 LYS 51 HB2 -0.02 -0.01 0.18 -0.04 1.87 1.98 1bxpA20 LYS 51 HB3 -0.02 0.19 -0.05 -0.04 1.79 1.87 1bxpA20 LYS 51 HG2 -0.04 -0.04 -0.20 -0.04 1.46 1.14 1bxpA20 LYS 51 HG3 -0.02 0.02 -0.04 -0.04 1.46 1.38 1bxpA20 LYS 51 HD2 -0.02 0.10 -0.20 -0.04 1.69 1.52 1bxpA20 LYS 51 HD3 -0.03 -0.11 -0.30 -0.04 1.68 1.20 1bxpA20 LYS 51 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 1bxpA20 LYS 51 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 1bxpA20 LYS 52 H -0.13 0.17 -0.04 -0.55 8.42 7.86 1bxpA20 LYS 52 HA -0.49 0.16 0.55 -0.75 4.32 3.79 1bxpA20 LYS 52 HB2 -0.18 -0.09 -0.35 -0.04 1.87 1.21 1bxpA20 LYS 52 HB3 -0.48 -0.13 0.13 -0.04 1.79 1.26 1bxpA20 LYS 52 HG2 -0.40 -0.05 0.05 -0.04 1.46 1.01 1bxpA20 LYS 52 HG3 -0.21 0.17 0.32 -0.04 1.46 1.70 1bxpA20 LYS 52 HD2 -0.03 0.14 -0.03 -0.04 1.69 1.72 1bxpA20 LYS 52 HD3 -0.04 -0.08 -0.08 -0.04 1.68 1.44 1bxpA20 LYS 52 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.96 1bxpA20 LYS 52 HE3 0.18 -0.01 0.01 -0.04 2.99 3.12 1bxpA20 PRO 53 HA -0.06 0.12 0.41 -0.51 4.44 4.40 1bxpA20 PRO 53 HB2 0.13 0.06 0.10 -0.04 2.28 2.54 1bxpA20 PRO 53 HB3 0.03 0.02 0.12 -0.04 2.02 2.16 1bxpA20 PRO 53 HG2 0.52 0.05 0.00 -0.04 2.03 2.57 1bxpA20 PRO 53 HG3 0.16 0.05 0.05 -0.04 2.03 2.25 1bxpA20 PRO 53 HD2 -0.21 0.14 0.17 -0.04 3.68 3.73 1bxpA20 PRO 53 HD3 -0.05 0.12 0.07 -0.04 3.65 3.75 1bxpA20 TYR 54 H -1.07 -0.07 -0.75 -0.55 8.29 5.85 1bxpA20 TYR 54 HA 0.04 0.23 0.89 -0.75 4.56 4.97 1bxpA20 TYR 54 HB2 0.05 0.01 0.03 -0.04 3.06 3.10 1bxpA20 TYR 54 HB3 0.03 0.03 0.01 -0.04 2.98 3.00 1bxpA20 TYR 54 HD2 0.03 0.03 -0.20 -0.04 7.15 6.97 1bxpA20 TYR 54 HE2 0.01 0.02 0.00 -0.04 6.85 6.85 1bxpA20 GLU 55 H -0.22 0.24 -0.01 -0.55 8.60 8.06 1bxpA20 GLU 55 HA 0.14 0.21 0.90 -0.75 4.29 4.79 1bxpA20 GLU 55 HB2 -0.10 -0.03 0.11 -0.04 2.09 2.02 1bxpA20 GLU 55 HB3 0.11 -0.03 0.12 -0.04 1.99 2.15 1bxpA20 GLU 55 HG2 0.29 0.04 0.07 -0.04 2.34 2.69 1bxpA20 GLU 55 HG3 0.16 -0.03 -0.24 -0.04 2.34 2.20 1bxpA20 GLU 56 H 0.08 0.33 0.21 -0.55 8.60 8.68 1bxpA20 GLU 56 HA -0.01 0.11 0.78 -0.75 4.29 4.42 1bxpA20 GLU 56 HB2 -0.03 -0.02 -0.04 -0.04 2.09 1.96 1bxpA20 GLU 56 HB3 -0.05 0.01 -0.03 -0.04 1.99 1.88 1bxpA20 GLU 56 HG2 -0.00 0.17 0.05 -0.04 2.34 2.51 1bxpA20 GLU 56 HG3 0.02 -0.01 -0.44 -0.04 2.34 1.87 1bxpA20 VAL 57 H -0.01 0.17 0.18 -0.55 8.24 8.03 1bxpA20 VAL 57 HA -0.01 0.34 1.18 -0.75 4.13 4.88 1bxpA20 VAL 57 HB 0.05 -0.09 0.00 -0.04 2.12 2.04 1bxpA20 VAL 57 HG13 -0.00 0.04 0.06 -0.04 0.97 1.03 1bxpA20 VAL 57 HG23 0.06 -0.00 -0.01 -0.04 0.95 0.96 1bxpA20 THR 58 H 0.10 0.12 0.28 -0.55 8.28 8.23 1bxpA20 THR 58 HA 0.02 0.17 0.79 -0.75 4.39 4.61 1bxpA20 THR 58 HB 0.00 -0.05 0.05 -0.04 4.32 4.29 1bxpA20 THR 58 HG23 -0.00 0.03 0.11 -0.04 1.22 1.32 1bxpA20 CYS 59 H 0.02 0.20 0.18 -0.55 8.50 8.36 1bxpA20 CYS 59 HA 0.10 0.28 1.02 -0.75 4.58 5.23 1bxpA20 CYS 59 HB2 0.02 -0.06 -0.05 -0.04 2.97 2.84 1bxpA20 CYS 59 HB3 0.02 -0.00 0.05 -0.04 2.97 3.00 1bxpA20 CYS 60 H 0.03 0.34 0.24 -0.55 8.50 8.56 1bxpA20 CYS 60 HA -0.00 0.07 0.56 -0.75 4.58 4.45 1bxpA20 CYS 60 HB2 -0.02 0.22 -0.04 -0.04 2.97 3.08 1bxpA20 CYS 60 HB3 -0.01 -0.06 -0.61 -0.04 2.97 2.25 1bxpA20 SER 61 H -0.01 0.12 0.19 -0.55 8.46 8.21 1bxpA20 SER 61 HA -0.00 0.25 0.94 -0.75 4.49 4.92 1bxpA20 SER 61 HB2 -0.00 0.05 0.14 -0.04 3.95 4.10 1bxpA20 SER 61 HB3 0.00 -0.06 -0.10 -0.04 3.93 3.73 1bxpA20 THR 62 H -0.02 -0.00 0.12 -0.55 8.28 7.83 1bxpA20 THR 62 HA -0.01 0.24 0.90 -0.75 4.39 4.76 1bxpA20 THR 62 HB -0.01 0.14 0.01 -0.04 4.32 4.42 1bxpA20 THR 62 HG23 -0.00 -0.01 0.09 -0.04 1.22 1.25 1bxpA20 ASP 63 H -0.01 0.12 0.14 -0.55 8.40 8.10 1bxpA20 ASP 63 HA -0.06 0.23 0.60 -0.75 4.63 4.64 1bxpA20 ASP 63 HB2 -0.00 0.03 0.07 -0.04 2.71 2.77 1bxpA20 ASP 63 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.73 1bxpA20 LYS 64 H -0.08 0.19 0.10 -0.55 8.42 8.07 1bxpA20 LYS 64 HA 0.17 -0.05 0.28 -0.75 4.32 3.97 1bxpA20 LYS 64 HB2 0.05 0.13 -0.34 -0.04 1.87 1.67 1bxpA20 LYS 64 HB3 0.13 0.02 0.15 -0.04 1.79 2.05 1bxpA20 LYS 64 HG2 0.16 -0.00 0.02 -0.04 1.46 1.61 1bxpA20 LYS 64 HG3 0.08 -0.07 0.01 -0.04 1.46 1.44 1bxpA20 LYS 64 HD2 0.03 0.01 -0.12 -0.04 1.69 1.57 1bxpA20 LYS 64 HD3 0.04 0.03 -0.03 -0.04 1.68 1.68 1bxpA20 LYS 64 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 1bxpA20 LYS 64 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.99 1bxpA20 CYS 65 H -0.12 0.11 -0.80 -0.55 8.50 7.13 1bxpA20 CYS 65 HA 0.01 0.14 0.50 -0.75 4.58 4.47 1bxpA20 CYS 65 HB2 -0.02 -0.09 0.12 -0.04 2.97 2.94 1bxpA20 CYS 65 HB3 -0.03 0.01 -0.26 -0.04 2.97 2.65 1bxpA20 ASN 66 H -0.01 -0.06 -0.52 -0.55 8.53 7.40 1bxpA20 ASN 66 HA 0.01 0.27 0.71 -0.75 4.76 5.00 1bxpA20 ASN 66 HB2 -0.24 -0.20 0.06 -0.04 2.88 2.47 1bxpA20 ASN 66 HB3 0.14 -0.02 0.17 -0.04 2.79 3.04 1bxpA20 ASN 66 HD21 -0.07 0.22 -0.64 -0.04 7.03 6.50 1bxpA20 ASN 66 HD22 -0.11 -0.04 -0.32 -0.04 7.74 7.22 1bxpA20 PRO 67 HA 0.00 0.00 0.45 -0.51 4.44 4.38 1bxpA20 PRO 67 HB2 -0.04 0.04 0.02 -0.04 2.28 2.26 1bxpA20 PRO 67 HB3 -0.01 -0.01 0.04 -0.04 2.02 1.99 1bxpA20 PRO 67 HG2 0.01 0.02 0.04 -0.04 2.03 2.07 1bxpA20 PRO 67 HG3 0.03 0.11 0.05 -0.04 2.03 2.18 1bxpA20 PRO 67 HD2 0.04 0.32 -0.63 -0.04 3.68 3.37 1bxpA20 PRO 67 HD3 0.12 0.12 -0.38 -0.04 3.65 3.47 1bxpA20 HIS 68 H 0.13 0.10 0.17 -0.55 8.41 8.27 1bxpA20 HIS 68 HA -0.04 0.17 0.51 -0.75 4.63 4.51 1bxpA20 HIS 68 HB2 -0.06 0.09 0.01 -0.04 3.26 3.25 1bxpA20 HIS 68 HB3 -0.06 -0.01 -0.01 -0.04 3.20 3.08 1bxpA20 HIS 68 HD2 -0.05 0.05 0.10 -0.04 6.97 7.02 1bxpA20 HIS 68 HE1 -0.03 0.02 -0.06 -0.04 7.75 7.63 1bxpA20 PRO 69 HA -0.07 0.06 0.40 -0.51 4.44 4.32 1bxpA20 PRO 69 HB2 -0.01 0.07 0.19 -0.04 2.28 2.49 1bxpA20 PRO 69 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 1bxpA20 PRO 69 HG2 0.03 0.06 0.12 -0.04 2.03 2.20 1bxpA20 PRO 69 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1bxpA20 PRO 69 HD2 0.11 0.09 0.11 -0.04 3.68 3.95 1bxpA20 PRO 69 HD3 0.03 0.16 0.15 -0.04 3.65 3.94 1bxpA20 LYS 70 H -0.27 0.38 0.17 -0.55 8.42 8.14 1bxpA20 LYS 70 HA -0.00 0.22 0.75 -0.75 4.32 4.53 1bxpA20 LYS 70 HB2 -0.18 -0.00 -0.02 -0.04 1.87 1.62 1bxpA20 LYS 70 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.75 1bxpA20 LYS 70 HG2 -1.53 -0.04 -0.02 -0.04 1.46 -0.16 1bxpA20 LYS 70 HG3 -1.32 0.05 -0.31 -0.04 1.46 -0.15 1bxpA20 LYS 70 HD2 -0.30 0.09 0.20 -0.04 1.69 1.64 1bxpA20 LYS 70 HD3 -0.25 -0.07 0.10 -0.04 1.68 1.42 1bxpA20 LYS 70 HE2 -0.28 -0.03 0.02 -0.04 2.99 2.66 1bxpA20 LYS 70 HE3 -0.39 -0.05 0.06 -0.04 2.99 2.56 1bxpA20 GLN 71 H -0.15 0.11 0.07 -0.55 8.47 7.96 1bxpA20 GLN 71 HA -0.05 0.12 0.44 -0.75 4.36 4.12 1bxpA20 GLN 71 HB2 -0.08 -0.01 0.14 -0.04 2.15 2.16 1bxpA20 GLN 71 HB3 -0.05 0.02 0.21 -0.04 2.02 2.16 1bxpA20 GLN 71 HG2 -0.05 0.02 0.03 -0.04 2.40 2.36 1bxpA20 GLN 71 HG3 -0.07 -0.02 -0.05 -0.04 2.39 2.21 1bxpA20 GLN 71 HE21 -0.08 -0.00 0.01 -0.04 6.97 6.87 1bxpA20 GLN 71 HE22 -0.06 0.01 0.03 -0.04 7.69 7.63 1bxpA20 ARG 72 H -0.04 0.41 -1.07 -0.55 8.46 7.20 1bxpA20 ARG 72 HA -0.02 0.09 0.37 -0.75 4.34 4.02 1bxpA20 ARG 72 HB2 -0.04 0.16 -0.49 -0.04 1.90 1.49 1bxpA20 ARG 72 HB3 -0.04 -0.09 -0.12 -0.04 1.80 1.52 1bxpA20 ARG 72 HG2 -0.02 -0.07 -0.14 -0.04 1.67 1.40 1bxpA20 ARG 72 HG3 -0.02 0.07 -0.18 -0.04 1.67 1.50 1bxpA20 ARG 72 HD2 -0.02 0.09 0.05 -0.04 3.22 3.29 1bxpA20 ARG 72 HD3 -0.03 -0.05 -0.05 -0.04 3.22 3.06 1bxpA20 PRO 73 HA -0.01 0.09 0.44 -0.51 4.44 4.45 1bxpA20 PRO 73 HB2 -0.01 0.05 0.10 -0.04 2.28 2.38 1bxpA20 PRO 73 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1bxpA20 PRO 73 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 1bxpA20 PRO 73 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 1bxpA20 PRO 73 HD2 -0.02 0.10 0.07 -0.04 3.68 3.80 1bxpA20 PRO 73 HD3 -0.02 0.13 0.03 -0.04 3.65 3.75 1bxpA20 GLY 74 H -0.01 0.23 0.16 -0.55 8.43 8.26 1bxpA20 GLY 74 HA2 -0.01 0.22 0.70 -0.51 4.01 4.42 1bxpA20 GLY 74 HA3 -0.01 0.04 0.11 -0.51 4.01 3.65