============================================================================= 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. HIS 33 0.900 23.216 2.752 2.166 -99.200 -91.000 TYR 45 0.840 42.014 7.258 0.290 -99.200 -91.000 PHE 50 1.000 31.432 -2.365 11.511 -99.200 -91.000 PHE 57 1.000 12.774 -4.718 6.890 -99.200 -91.000 TYR 59 0.840 18.218 -2.978 4.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bbiA1 ASP 1 HA -0.00 -0.01 0.19 -0.75 4.63 4.05 1bbiA1 ASP 1 HB2 -0.00 0.00 0.04 -0.04 2.71 2.70 1bbiA1 ASP 1 HB3 -0.00 0.01 0.05 -0.04 2.70 2.72 1bbiA1 ASP 2 H -0.01 0.25 0.03 -0.55 8.40 8.13 1bbiA1 ASP 2 HA -0.01 0.12 0.74 -0.75 4.63 4.72 1bbiA1 ASP 2 HB2 -0.01 -0.08 0.20 -0.04 2.71 2.77 1bbiA1 ASP 2 HB3 -0.01 0.04 0.10 -0.04 2.70 2.79 1bbiA1 GLU 3 H -0.01 0.45 -0.10 -0.55 8.60 8.40 1bbiA1 GLU 3 HA -0.01 0.14 0.60 -0.75 4.29 4.26 1bbiA1 GLU 3 HB2 -0.00 0.03 0.03 -0.04 2.09 2.10 1bbiA1 GLU 3 HB3 -0.00 0.03 0.14 -0.04 1.99 2.12 1bbiA1 GLU 3 HG2 -0.01 0.01 -0.16 -0.04 2.34 2.13 1bbiA1 GLU 3 HG3 -0.01 0.06 -0.12 -0.04 2.34 2.23 1bbiA1 SER 4 H -0.01 0.04 -0.42 -0.55 8.46 7.53 1bbiA1 SER 4 HA -0.00 0.21 0.65 -0.75 4.49 4.59 1bbiA1 SER 4 HB2 0.00 0.03 0.05 -0.04 3.95 4.00 1bbiA1 SER 4 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.90 1bbiA1 SER 5 H -0.02 0.15 -0.23 -0.55 8.46 7.82 1bbiA1 SER 5 HA -0.02 0.13 0.65 -0.75 4.49 4.50 1bbiA1 SER 5 HB2 -0.02 -0.03 0.05 -0.04 3.95 3.91 1bbiA1 SER 5 HB3 -0.05 0.04 -0.07 -0.04 3.93 3.81 1bbiA1 LYS 6 H -0.03 -0.01 -0.38 -0.55 8.42 7.44 1bbiA1 LYS 6 HA -0.06 0.02 0.32 -0.75 4.32 3.85 1bbiA1 LYS 6 HB2 -0.02 -0.07 0.09 -0.04 1.87 1.82 1bbiA1 LYS 6 HB3 -0.02 0.05 0.00 -0.04 1.79 1.79 1bbiA1 LYS 6 HG2 -0.01 0.00 -0.04 -0.04 1.46 1.38 1bbiA1 LYS 6 HG3 -0.03 0.13 -0.03 -0.04 1.46 1.49 1bbiA1 LYS 6 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 1bbiA1 LYS 6 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1bbiA1 LYS 6 HE2 -0.01 0.05 -0.00 -0.04 2.99 2.99 1bbiA1 LYS 6 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1bbiA1 PRO 7 HA -0.22 -0.03 0.38 -0.51 4.44 4.06 1bbiA1 PRO 7 HB2 -0.48 0.01 -0.03 -0.04 2.28 1.74 1bbiA1 PRO 7 HB3 -0.46 -0.04 0.10 -0.04 2.02 1.57 1bbiA1 PRO 7 HG2 -0.16 -0.01 0.08 -0.04 2.03 1.90 1bbiA1 PRO 7 HG3 -0.21 0.03 0.08 -0.04 2.03 1.89 1bbiA1 PRO 7 HD2 -0.09 0.04 0.20 -0.04 3.68 3.79 1bbiA1 PRO 7 HD3 -0.13 0.16 0.17 -0.04 3.65 3.81 1bbiA1 CYS 8 H 0.03 0.01 0.07 -0.55 8.50 8.06 1bbiA1 CYS 8 HA 0.06 0.25 0.76 -0.75 4.58 4.90 1bbiA1 CYS 8 HB2 0.05 0.10 0.04 -0.04 2.97 3.12 1bbiA1 CYS 8 HB3 0.03 0.13 -0.16 -0.04 2.97 2.94 1bbiA1 CYS 9 H 0.07 0.29 -0.04 -0.55 8.50 8.28 1bbiA1 CYS 9 HA 0.13 0.00 0.36 -0.75 4.58 4.32 1bbiA1 CYS 9 HB2 0.16 0.18 -1.12 -0.04 2.97 2.15 1bbiA1 CYS 9 HB3 0.08 -0.00 -0.58 -0.04 2.97 2.43 1bbiA1 ASP 10 H 0.04 -0.03 -0.07 -0.55 8.40 7.80 1bbiA1 ASP 10 HA 0.01 0.18 0.78 -0.75 4.63 4.85 1bbiA1 ASP 10 HB2 -0.01 -0.06 0.06 -0.04 2.71 2.67 1bbiA1 ASP 10 HB3 -0.02 0.04 0.08 -0.04 2.70 2.76 1bbiA1 GLN 11 H -0.01 0.08 0.19 -0.55 8.47 8.18 1bbiA1 GLN 11 HA -0.00 0.24 0.85 -0.75 4.36 4.69 1bbiA1 GLN 11 HB2 -0.02 -0.17 0.26 -0.04 2.15 2.18 1bbiA1 GLN 11 HB3 -0.01 0.12 0.09 -0.04 2.02 2.18 1bbiA1 GLN 11 HG2 -0.03 -0.07 0.06 -0.04 2.40 2.32 1bbiA1 GLN 11 HG3 -0.03 0.04 0.04 -0.04 2.39 2.40 1bbiA1 GLN 11 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.96 1bbiA1 GLN 11 HE22 -0.01 0.00 0.02 -0.04 7.69 7.67 1bbiA1 CYS 12 H 0.00 0.28 0.13 -0.55 8.50 8.36 1bbiA1 CYS 12 HA -0.02 0.09 0.87 -0.75 4.58 4.77 1bbiA1 CYS 12 HB2 -0.00 0.02 0.05 -0.04 2.97 3.00 1bbiA1 CYS 12 HB3 -0.02 0.05 -0.10 -0.04 2.97 2.85 1bbiA1 ALA 13 H -0.04 0.49 0.31 -0.55 8.40 8.62 1bbiA1 ALA 13 HA -0.02 0.06 0.61 -0.75 4.34 4.24 1bbiA1 ALA 13 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.31 1bbiA1 CYS 14 H -0.02 0.19 0.19 -0.55 8.50 8.32 1bbiA1 CYS 14 HA -0.04 0.21 1.16 -0.75 4.58 5.15 1bbiA1 CYS 14 HB2 -0.03 -0.10 0.01 -0.04 2.97 2.81 1bbiA1 CYS 14 HB3 -0.02 -0.01 -0.08 -0.04 2.97 2.82 1bbiA1 THR 15 H -0.03 0.42 0.23 -0.55 8.28 8.36 1bbiA1 THR 15 HA -0.01 0.14 0.84 -0.75 4.39 4.60 1bbiA1 THR 15 HB -0.02 -0.05 0.08 -0.04 4.32 4.29 1bbiA1 THR 15 HG23 -0.01 -0.01 -0.25 -0.04 1.22 0.90 1bbiA1 LYS 16 H -0.01 0.13 0.15 -0.55 8.42 8.14 1bbiA1 LYS 16 HA -0.01 0.05 0.49 -0.75 4.32 4.09 1bbiA1 LYS 16 HB2 -0.01 -0.01 0.21 -0.04 1.87 2.02 1bbiA1 LYS 16 HB3 -0.01 0.04 0.08 -0.04 1.79 1.86 1bbiA1 LYS 16 HG2 -0.01 0.03 0.08 -0.04 1.46 1.53 1bbiA1 LYS 16 HG3 -0.01 -0.03 0.18 -0.04 1.46 1.56 1bbiA1 LYS 16 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 1bbiA1 LYS 16 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 1bbiA1 LYS 16 HE2 -0.01 0.01 0.06 -0.04 2.99 3.01 1bbiA1 LYS 16 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 1bbiA1 SER 17 H -0.01 0.21 0.31 -0.55 8.46 8.43 1bbiA1 SER 17 HA -0.01 0.11 0.56 -0.75 4.49 4.40 1bbiA1 SER 17 HB2 -0.02 -0.15 -0.05 -0.04 3.95 3.69 1bbiA1 SER 17 HB3 -0.01 0.23 0.07 -0.04 3.93 4.17 1bbiA1 ASN 18 H -0.01 0.19 -0.03 -0.55 8.53 8.13 1bbiA1 ASN 18 HA -0.00 0.04 0.58 -0.75 4.76 4.62 1bbiA1 ASN 18 HB2 -0.00 0.03 -0.24 -0.04 2.88 2.63 1bbiA1 ASN 18 HB3 -0.00 -0.02 0.10 -0.04 2.79 2.83 1bbiA1 ASN 18 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.95 1bbiA1 ASN 18 HD22 0.00 0.05 0.06 -0.04 7.74 7.80 1bbiA1 PRO 19 HA 0.00 0.08 0.31 -0.51 4.44 4.32 1bbiA1 PRO 19 HB2 0.00 0.17 -0.04 -0.04 2.28 2.38 1bbiA1 PRO 19 HB3 0.01 0.00 0.12 -0.04 2.02 2.11 1bbiA1 PRO 19 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1bbiA1 PRO 19 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1bbiA1 PRO 19 HD2 0.00 0.07 0.27 -0.04 3.68 3.98 1bbiA1 PRO 19 HD3 0.01 0.09 0.27 -0.04 3.65 3.97 1bbiA1 PRO 20 HA -0.02 -0.03 0.42 -0.51 4.44 4.30 1bbiA1 PRO 20 HB2 -0.02 0.07 -0.08 -0.04 2.28 2.20 1bbiA1 PRO 20 HB3 -0.01 0.00 0.12 -0.04 2.02 2.09 1bbiA1 PRO 20 HG2 -0.01 0.05 0.03 -0.04 2.03 2.06 1bbiA1 PRO 20 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 1bbiA1 PRO 20 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 1bbiA1 PRO 20 HD3 -0.00 0.12 0.17 -0.04 3.65 3.90 1bbiA1 GLN 21 H -0.03 0.32 0.27 -0.55 8.47 8.48 1bbiA1 GLN 21 HA -0.06 0.22 0.79 -0.75 4.36 4.56 1bbiA1 GLN 21 HB2 -0.03 -0.02 0.11 -0.04 2.15 2.17 1bbiA1 GLN 21 HB3 -0.04 -0.03 -0.01 -0.04 2.02 1.89 1bbiA1 GLN 21 HG2 -0.04 0.00 0.02 -0.04 2.40 2.34 1bbiA1 GLN 21 HG3 -0.03 0.08 -0.10 -0.04 2.39 2.30 1bbiA1 GLN 21 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1bbiA1 GLN 21 HE22 -0.01 0.04 -0.05 -0.04 7.69 7.62 1bbiA1 CYS 22 H -0.11 0.32 0.24 -0.55 8.50 8.39 1bbiA1 CYS 22 HA -0.08 0.16 0.96 -0.75 4.58 4.86 1bbiA1 CYS 22 HB2 -0.15 0.03 -0.35 -0.04 2.97 2.45 1bbiA1 CYS 22 HB3 -0.24 -0.25 -0.08 -0.04 2.97 2.37 1bbiA1 ARG 23 H -0.06 0.39 0.33 -0.55 8.46 8.56 1bbiA1 ARG 23 HA -0.07 0.12 0.98 -0.75 4.34 4.62 1bbiA1 ARG 23 HB2 -0.00 0.20 0.09 -0.04 1.90 2.15 1bbiA1 ARG 23 HB3 -0.01 -0.09 0.12 -0.04 1.80 1.77 1bbiA1 ARG 23 HG2 0.03 -0.14 -0.31 -0.04 1.67 1.22 1bbiA1 ARG 23 HG3 0.05 0.11 0.03 -0.04 1.67 1.83 1bbiA1 ARG 23 HD2 0.13 0.16 0.09 -0.04 3.22 3.56 1bbiA1 ARG 23 HD3 0.05 0.03 0.07 -0.04 3.22 3.33 1bbiA1 CYS 24 H 0.02 0.30 0.21 -0.55 8.50 8.49 1bbiA1 CYS 24 HA 0.00 0.28 0.90 -0.75 4.58 5.01 1bbiA1 CYS 24 HB2 -0.07 0.02 -0.17 -0.04 2.97 2.71 1bbiA1 CYS 24 HB3 0.02 0.02 -0.05 -0.04 2.97 2.91 1bbiA1 SER 25 H 0.02 0.06 0.07 -0.55 8.46 8.07 1bbiA1 SER 25 HA -0.02 -0.14 0.36 -0.75 4.49 3.93 1bbiA1 SER 25 HB2 0.08 -0.06 -0.20 -0.04 3.95 3.73 1bbiA1 SER 25 HB3 0.02 0.17 0.05 -0.04 3.93 4.13 1bbiA1 ASP 26 H -0.02 0.11 -0.25 -0.55 8.40 7.70 1bbiA1 ASP 26 HA 0.06 0.13 0.30 -0.75 4.63 4.36 1bbiA1 ASP 26 HB2 -0.02 -0.06 0.13 -0.04 2.71 2.72 1bbiA1 ASP 26 HB3 -0.03 0.00 0.04 -0.04 2.70 2.68 1bbiA1 MET 27 H -0.26 -0.00 -0.01 -0.55 8.47 7.65 1bbiA1 MET 27 HA -1.04 0.31 1.01 -0.75 4.52 4.04 1bbiA1 MET 27 HB2 -0.25 -0.04 -0.09 -0.04 2.15 1.73 1bbiA1 MET 27 HB3 -0.46 0.06 0.09 -0.04 2.03 1.68 1bbiA1 MET 27 HG2 -0.12 0.04 -0.02 -0.04 2.63 2.49 1bbiA1 MET 27 HG3 -0.59 -0.02 -0.15 -0.04 2.56 1.76 1bbiA1 MET 27 HE3 0.06 0.02 -0.02 -0.04 2.10 2.12 1bbiA1 ARG 28 H -0.30 0.49 0.23 -0.55 8.46 8.32 1bbiA1 ARG 28 HA -0.14 0.11 0.73 -0.75 4.34 4.29 1bbiA1 ARG 28 HB2 -0.12 -0.16 -0.22 -0.04 1.90 1.36 1bbiA1 ARG 28 HB3 -0.13 0.08 -0.07 -0.04 1.80 1.64 1bbiA1 ARG 28 HG2 -0.20 0.13 -0.39 -0.04 1.67 1.17 1bbiA1 ARG 28 HG3 -0.12 -0.05 -0.41 -0.04 1.67 1.05 1bbiA1 ARG 28 HD2 -0.17 0.11 -0.71 -0.04 3.22 2.40 1bbiA1 ARG 28 HD3 -0.25 0.21 -0.59 -0.04 3.22 2.54 1bbiA1 LEU 29 H -0.09 0.17 0.03 -0.55 8.37 7.94 1bbiA1 LEU 29 HA -0.08 0.24 0.60 -0.75 4.35 4.36 1bbiA1 LEU 29 HB2 -0.07 -0.05 0.12 -0.04 1.64 1.60 1bbiA1 LEU 29 HB3 -0.07 0.00 0.20 -0.04 1.64 1.73 1bbiA1 LEU 29 HG -0.06 -0.03 0.00 -0.04 1.64 1.52 1bbiA1 LEU 29 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 1bbiA1 LEU 29 HD23 -0.07 0.07 0.07 -0.04 0.89 0.92 1bbiA1 ASN 30 H -0.09 0.14 -1.06 -0.55 8.53 6.98 1bbiA1 ASN 30 HA -0.11 0.08 0.45 -0.75 4.76 4.42 1bbiA1 ASN 30 HB2 -0.07 -0.07 -0.14 -0.04 2.88 2.55 1bbiA1 ASN 30 HB3 -0.07 0.03 0.04 -0.04 2.79 2.74 1bbiA1 ASN 30 HD21 -0.06 -0.03 -0.01 -0.04 7.03 6.89 1bbiA1 ASN 30 HD22 -0.06 -0.12 -0.19 -0.04 7.74 7.34 1bbiA1 SER 31 H -0.08 0.27 0.09 -0.55 8.46 8.20 1bbiA1 SER 31 HA -0.05 0.10 0.45 -0.75 4.49 4.24 1bbiA1 SER 31 HB2 -0.02 -0.05 0.09 -0.04 3.95 3.92 1bbiA1 SER 31 HB3 -0.04 0.06 -0.31 -0.04 3.93 3.60 1bbiA1 CYS 32 H -0.04 0.11 0.05 -0.55 8.50 8.08 1bbiA1 CYS 32 HA -0.22 0.18 0.69 -0.75 4.58 4.47 1bbiA1 CYS 32 HB2 0.01 0.13 0.09 -0.04 2.97 3.16 1bbiA1 CYS 32 HB3 -0.08 -0.06 0.10 -0.04 2.97 2.88 1bbiA1 HIS 33 H 0.10 0.03 0.04 -0.55 8.41 8.04 1bbiA1 HIS 33 HA -0.02 0.23 0.70 -0.75 4.63 4.80 1bbiA1 HIS 33 HB2 -0.03 -0.08 0.17 -0.04 3.26 3.28 1bbiA1 HIS 33 HB3 -0.03 0.13 -0.11 -0.04 3.20 3.15 1bbiA1 HIS 33 HD2 -0.05 0.12 -0.09 -0.04 6.97 6.91 1bbiA1 HIS 33 HE1 -0.05 0.06 -0.19 -0.04 7.75 7.53 1bbiA1 SER 34 H -0.06 0.25 0.07 -0.55 8.46 8.17 1bbiA1 SER 34 HA 0.00 0.19 0.77 -0.75 4.49 4.70 1bbiA1 SER 34 HB2 -0.07 0.04 0.23 -0.04 3.95 4.10 1bbiA1 SER 34 HB3 -0.02 0.03 0.09 -0.04 3.93 3.98 1bbiA1 ALA 35 H 0.04 0.08 -0.47 -0.55 8.40 7.51 1bbiA1 ALA 35 HA -0.11 0.22 0.75 -0.75 4.34 4.45 1bbiA1 ALA 35 HB3 -0.42 0.02 0.01 -0.04 1.41 0.98 1bbiA1 CYS 36 H 0.07 0.25 -0.15 -0.55 8.50 8.12 1bbiA1 CYS 36 HA 0.08 0.11 0.76 -0.75 4.58 4.78 1bbiA1 CYS 36 HB2 0.15 0.00 -0.22 -0.04 2.97 2.86 1bbiA1 CYS 36 HB3 0.08 0.04 0.13 -0.04 2.97 3.18 1bbiA1 LYS 37 H 0.04 0.18 0.04 -0.55 8.42 8.13 1bbiA1 LYS 37 HA 0.03 0.15 0.54 -0.75 4.32 4.29 1bbiA1 LYS 37 HB2 0.03 -0.03 0.13 -0.04 1.87 1.96 1bbiA1 LYS 37 HB3 0.02 0.05 -0.05 -0.04 1.79 1.77 1bbiA1 LYS 37 HG2 0.02 0.03 0.07 -0.04 1.46 1.54 1bbiA1 LYS 37 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.41 1bbiA1 LYS 37 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 1bbiA1 LYS 37 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1bbiA1 LYS 37 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1bbiA1 LYS 37 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1bbiA1 SER 38 H 0.04 -0.02 -0.16 -0.55 8.46 7.78 1bbiA1 SER 38 HA 0.02 0.29 0.84 -0.75 4.49 4.89 1bbiA1 SER 38 HB2 0.03 -0.09 0.10 -0.04 3.95 3.95 1bbiA1 SER 38 HB3 0.02 0.04 0.11 -0.04 3.93 4.07 1bbiA1 CYS 39 H 0.04 0.33 -0.23 -0.55 8.50 8.09 1bbiA1 CYS 39 HA 0.06 0.11 1.08 -0.75 4.58 5.08 1bbiA1 CYS 39 HB2 0.04 0.09 0.08 -0.04 2.97 3.14 1bbiA1 CYS 39 HB3 0.03 -0.01 -0.04 -0.04 2.97 2.91 1bbiA1 ILE 40 H 0.09 0.41 0.30 -0.55 8.25 8.50 1bbiA1 ILE 40 HA 0.03 0.16 0.84 -0.75 4.18 4.46 1bbiA1 ILE 40 HB 0.09 -0.06 0.07 -0.04 1.89 1.96 1bbiA1 ILE 40 HG12 0.00 0.02 -0.06 -0.04 1.49 1.41 1bbiA1 ILE 40 HG13 0.03 -0.01 -0.31 -0.04 1.21 0.89 1bbiA1 ILE 40 HG23 0.02 0.01 -0.05 -0.04 0.93 0.87 1bbiA1 ILE 40 HD13 0.03 0.01 -0.06 -0.04 0.88 0.81 1bbiA1 CYS 41 H 0.03 0.23 0.20 -0.55 8.50 8.41 1bbiA1 CYS 41 HA 0.03 0.20 0.99 -0.75 4.58 5.05 1bbiA1 CYS 41 HB2 0.01 -0.05 -0.15 -0.04 2.97 2.74 1bbiA1 CYS 41 HB3 0.01 -0.03 -0.06 -0.04 2.97 2.85 1bbiA1 ALA 42 H 0.01 0.86 0.34 -0.55 8.40 9.07 1bbiA1 ALA 42 HA 0.01 0.11 0.85 -0.75 4.34 4.57 1bbiA1 ALA 42 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 1bbiA1 LEU 43 H 0.01 0.19 0.10 -0.55 8.37 8.13 1bbiA1 LEU 43 HA 0.00 0.07 0.52 -0.75 4.35 4.19 1bbiA1 LEU 43 HB2 0.02 -0.02 0.24 -0.04 1.64 1.84 1bbiA1 LEU 43 HB3 0.03 0.02 0.12 -0.04 1.64 1.77 1bbiA1 LEU 43 HG 0.01 -0.02 -0.02 -0.04 1.64 1.57 1bbiA1 LEU 43 HD13 0.01 0.00 0.07 -0.04 0.93 0.97 1bbiA1 LEU 43 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1bbiA1 SER 44 H -0.01 0.31 0.38 -0.55 8.46 8.59 1bbiA1 SER 44 HA 0.08 0.15 0.66 -0.75 4.49 4.63 1bbiA1 SER 44 HB2 0.01 0.11 -0.14 -0.04 3.95 3.88 1bbiA1 SER 44 HB3 0.04 -0.09 0.03 -0.04 3.93 3.87 1bbiA1 TYR 45 H 0.12 0.23 -0.04 -0.55 8.29 8.05 1bbiA1 TYR 45 HA -0.00 -0.02 0.64 -0.75 4.56 4.43 1bbiA1 TYR 45 HB2 0.00 -0.04 -0.11 -0.04 3.06 2.86 1bbiA1 TYR 45 HB3 0.00 0.02 0.04 -0.04 2.98 3.00 1bbiA1 TYR 45 HD2 -0.00 0.00 -0.13 -0.04 7.15 6.98 1bbiA1 TYR 45 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.81 1bbiA1 PRO 46 HA -0.21 -0.00 0.41 -0.51 4.44 4.12 1bbiA1 PRO 46 HB2 -0.05 0.14 -0.00 -0.04 2.28 2.33 1bbiA1 PRO 46 HB3 -0.05 0.01 0.13 -0.04 2.02 2.06 1bbiA1 PRO 46 HG2 -0.00 0.02 0.10 -0.04 2.03 2.11 1bbiA1 PRO 46 HG3 0.01 0.01 0.11 -0.04 2.03 2.12 1bbiA1 PRO 46 HD2 0.03 0.07 0.28 -0.04 3.68 4.03 1bbiA1 PRO 46 HD3 0.06 0.09 0.28 -0.04 3.65 4.03 1bbiA1 ALA 47 H -0.38 0.07 0.14 -0.55 8.40 7.68 1bbiA1 ALA 47 HA -0.10 -0.03 0.32 -0.75 4.34 3.77 1bbiA1 ALA 47 HB3 -0.18 0.04 0.12 -0.04 1.41 1.34 1bbiA1 GLN 48 H -0.04 0.38 0.32 -0.55 8.47 8.58 1bbiA1 GLN 48 HA -0.04 0.17 0.86 -0.75 4.36 4.60 1bbiA1 GLN 48 HB2 0.01 -0.10 0.11 -0.04 2.15 2.14 1bbiA1 GLN 48 HB3 0.03 -0.02 0.03 -0.04 2.02 2.02 1bbiA1 GLN 48 HG2 -0.02 0.16 -0.19 -0.04 2.40 2.31 1bbiA1 GLN 48 HG3 -0.01 0.07 -0.34 -0.04 2.39 2.07 1bbiA1 GLN 48 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.84 1bbiA1 GLN 48 HE22 0.01 0.10 -0.08 -0.04 7.69 7.67 1bbiA1 CYS 49 H -0.06 0.37 0.31 -0.55 8.50 8.58 1bbiA1 CYS 49 HA 0.05 0.13 0.82 -0.75 4.58 4.82 1bbiA1 CYS 49 HB2 -0.04 0.08 -0.47 -0.04 2.97 2.49 1bbiA1 CYS 49 HB3 -0.07 -0.08 -0.19 -0.04 2.97 2.59 1bbiA1 PHE 50 H 0.11 0.72 0.43 -0.55 8.34 9.05 1bbiA1 PHE 50 HA -0.02 0.33 0.90 -0.75 4.62 5.08 1bbiA1 PHE 50 HB2 -0.01 -0.07 -0.12 -0.04 3.15 2.91 1bbiA1 PHE 50 HB3 -0.01 -0.06 -0.06 -0.04 3.06 2.89 1bbiA1 PHE 50 HD2 -0.01 -0.04 -0.06 -0.04 7.28 7.13 1bbiA1 PHE 50 HE2 -0.01 -0.04 -0.08 -0.04 7.38 7.22 1bbiA1 PHE 50 HZ -0.01 -0.04 -0.09 -0.04 7.32 7.14 1bbiA1 CYS 51 H 0.25 0.53 0.25 -0.55 8.50 8.98 1bbiA1 CYS 51 HA 0.10 0.04 1.00 -0.75 4.58 4.96 1bbiA1 CYS 51 HB2 0.02 -0.01 -0.06 -0.04 2.97 2.87 1bbiA1 CYS 51 HB3 0.07 0.22 0.20 -0.04 2.97 3.42 1bbiA1 VAL 52 H 0.08 0.42 0.23 -0.55 8.24 8.42 1bbiA1 VAL 52 HA 0.07 0.18 0.77 -0.75 4.13 4.39 1bbiA1 VAL 52 HB 0.01 -0.02 0.09 -0.04 2.12 2.16 1bbiA1 VAL 52 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.86 1bbiA1 VAL 52 HG23 0.03 -0.03 0.11 -0.04 0.95 1.01 1bbiA1 ASP 53 H 0.07 -0.06 -0.12 -0.55 8.40 7.74 1bbiA1 ASP 53 HA 0.03 0.01 0.41 -0.75 4.63 4.33 1bbiA1 ASP 53 HB2 0.07 -0.18 0.15 -0.04 2.71 2.71 1bbiA1 ASP 53 HB3 0.10 0.13 -0.01 -0.04 2.70 2.87 1bbiA1 ILE 54 H 0.01 0.14 0.25 -0.55 8.25 8.11 1bbiA1 ILE 54 HA -0.05 0.19 0.92 -0.75 4.18 4.48 1bbiA1 ILE 54 HB -0.04 -0.03 0.02 -0.04 1.89 1.80 1bbiA1 ILE 54 HG12 -0.01 0.26 -0.41 -0.04 1.49 1.29 1bbiA1 ILE 54 HG13 -0.00 -0.07 -0.10 -0.04 1.21 0.99 1bbiA1 ILE 54 HG23 -0.08 0.02 -0.11 -0.04 0.93 0.72 1bbiA1 ILE 54 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 1bbiA1 THR 55 H -0.23 0.80 0.40 -0.55 8.28 8.70 1bbiA1 THR 55 HA -0.24 0.20 0.86 -0.75 4.39 4.45 1bbiA1 THR 55 HB -0.30 0.09 -0.02 -0.04 4.32 4.05 1bbiA1 THR 55 HG23 -0.85 -0.03 0.06 -0.04 1.22 0.35 1bbiA1 ASP 56 H -1.09 0.15 0.12 -0.55 8.40 7.03 1bbiA1 ASP 56 HA -0.18 0.28 0.86 -0.75 4.63 4.84 1bbiA1 ASP 56 HB2 0.18 -0.03 0.07 -0.04 2.71 2.90 1bbiA1 ASP 56 HB3 0.05 0.05 0.18 -0.04 2.70 2.95 1bbiA1 PHE 57 H -0.95 -0.20 -0.05 -0.55 8.34 6.59 1bbiA1 PHE 57 HA -0.05 0.19 0.55 -0.75 4.62 4.56 1bbiA1 PHE 57 HB2 -0.02 0.08 -0.08 -0.04 3.15 3.09 1bbiA1 PHE 57 HB3 -0.02 0.09 -0.04 -0.04 3.06 3.05 1bbiA1 PHE 57 HD2 -0.01 0.14 -0.41 -0.04 7.28 6.96 1bbiA1 PHE 57 HE2 0.14 0.06 -0.05 -0.04 7.38 7.49 1bbiA1 PHE 57 HZ 0.09 0.06 -0.00 -0.04 7.32 7.42 1bbiA1 CYS 58 H -0.56 -0.19 -0.05 -0.55 8.50 7.15 1bbiA1 CYS 58 HA -0.47 -0.09 0.27 -0.75 4.58 3.53 1bbiA1 CYS 58 HB2 -0.09 -0.06 -0.60 -0.04 2.97 2.18 1bbiA1 CYS 58 HB3 -0.05 0.18 0.11 -0.04 2.97 3.16 1bbiA1 TYR 59 H -1.07 -0.02 -0.05 -0.55 8.29 6.60 1bbiA1 TYR 59 HA 0.16 0.03 0.17 -0.75 4.56 4.16 1bbiA1 TYR 59 HB2 0.06 0.13 -0.42 -0.04 3.06 2.79 1bbiA1 TYR 59 HB3 0.08 0.04 -0.10 -0.04 2.98 2.97 1bbiA1 TYR 59 HD2 0.15 0.07 -0.04 -0.04 7.15 7.29 1bbiA1 TYR 59 HE2 0.11 -0.00 -0.04 -0.04 6.85 6.88 1bbiA1 GLU 60 H 0.19 0.11 0.03 -0.55 8.60 8.38 1bbiA1 GLU 60 HA 0.08 0.19 0.68 -0.75 4.29 4.49 1bbiA1 GLU 60 HB2 0.08 -0.04 0.09 -0.04 2.09 2.18 1bbiA1 GLU 60 HB3 0.05 0.12 -0.02 -0.04 1.99 2.10 1bbiA1 GLU 60 HG2 0.05 0.01 0.02 -0.04 2.34 2.38 1bbiA1 GLU 60 HG3 0.08 0.00 -0.11 -0.04 2.34 2.27 1bbiA1 PRO 61 HA 0.04 0.03 0.19 -0.51 4.44 4.19 1bbiA1 PRO 61 HB2 0.02 0.17 -0.04 -0.04 2.28 2.40 1bbiA1 PRO 61 HB3 0.02 -0.04 0.10 -0.04 2.02 2.06 1bbiA1 PRO 61 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 1bbiA1 PRO 61 HG3 0.02 -0.00 0.07 -0.04 2.03 2.08 1bbiA1 PRO 61 HD2 0.04 0.08 0.18 -0.04 3.68 3.94 1bbiA1 PRO 61 HD3 0.04 0.16 0.16 -0.04 3.65 3.97 1bbiA1 CYS 62 H 0.03 0.19 0.29 -0.55 8.50 8.46 1bbiA1 CYS 62 HA 0.03 0.21 0.73 -0.75 4.58 4.80 1bbiA1 CYS 62 HB2 0.03 0.12 0.18 -0.04 2.97 3.26 1bbiA1 CYS 62 HB3 0.01 -0.02 0.16 -0.04 2.97 3.08 1bbiA1 LYS 63 H 0.01 0.03 0.13 -0.55 8.42 8.03 1bbiA1 LYS 63 HA 0.01 -0.06 0.35 -0.75 4.32 3.85 1bbiA1 LYS 63 HB2 0.01 0.24 0.12 -0.04 1.87 2.20 1bbiA1 LYS 63 HB3 0.00 0.03 0.10 -0.04 1.79 1.89 1bbiA1 LYS 63 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.38 1bbiA1 LYS 63 HG3 0.00 -0.15 -0.25 -0.04 1.46 1.02 1bbiA1 LYS 63 HD2 0.00 0.04 -0.11 -0.04 1.69 1.58 1bbiA1 LYS 63 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 1bbiA1 LYS 63 HE2 -0.00 -0.06 -0.00 -0.04 2.99 2.89 1bbiA1 LYS 63 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1bbiA1 PRO 64 HA 0.01 0.15 0.26 -0.51 4.44 4.35 1bbiA1 PRO 64 HB2 0.00 -0.07 0.12 -0.04 2.28 2.29 1bbiA1 PRO 64 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 1bbiA1 PRO 64 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 1bbiA1 PRO 64 HG3 0.01 0.11 0.05 -0.04 2.03 2.15 1bbiA1 PRO 64 HD2 0.01 0.03 0.14 -0.04 3.68 3.82 1bbiA1 PRO 64 HD3 0.01 -0.05 0.11 -0.04 3.65 3.68 1bbiA1 SER 65 H 0.00 -0.01 0.14 -0.55 8.46 8.04 1bbiA1 SER 65 HA 0.00 -0.09 0.34 -0.75 4.49 3.99 1bbiA1 SER 65 HB2 0.00 0.24 0.25 -0.04 3.95 4.40 1bbiA1 SER 65 HB3 0.00 -0.13 0.14 -0.04 3.93 3.90 1bbiA1 GLU 66 H 0.00 -0.02 0.15 -0.55 8.60 8.18 1bbiA1 GLU 66 HA 0.00 -0.03 0.36 -0.75 4.29 3.88 1bbiA1 GLU 66 HB2 0.00 -0.20 0.19 -0.04 2.09 2.04 1bbiA1 GLU 66 HB3 0.00 -0.07 0.14 -0.04 1.99 2.03 1bbiA1 GLU 66 HG2 0.00 0.21 -0.10 -0.04 2.34 2.41 1bbiA1 GLU 66 HG3 0.00 0.05 -0.09 -0.04 2.34 2.26 1bbiA1 ASP 67 H 0.00 -0.07 0.09 -0.55 8.40 7.88 1bbiA1 ASP 67 HA 0.01 0.19 0.52 -0.75 4.63 4.59 1bbiA1 ASP 67 HB2 0.00 -0.04 0.21 -0.04 2.71 2.84 1bbiA1 ASP 67 HB3 0.00 -0.07 0.21 -0.04 2.70 2.80 1bbiA1 ASP 68 H 0.00 -0.03 0.09 -0.55 8.40 7.92 1bbiA1 ASP 68 HA 0.00 0.09 0.31 -0.75 4.63 4.28 1bbiA1 ASP 68 HB2 0.00 -0.00 -0.09 -0.04 2.71 2.58 1bbiA1 ASP 68 HB3 0.00 -0.04 0.10 -0.04 2.70 2.71 1bbiA1 LYS 69 H 0.00 -0.14 0.03 -0.55 8.42 7.77 1bbiA1 LYS 69 HA 0.00 0.17 0.58 -0.75 4.32 4.32 1bbiA1 LYS 69 HB2 0.00 0.29 -0.18 -0.04 1.87 1.94 1bbiA1 LYS 69 HB3 0.00 -0.16 0.04 -0.04 1.79 1.63 1bbiA1 LYS 69 HG2 -0.00 -0.07 -0.21 -0.04 1.46 1.15 1bbiA1 LYS 69 HG3 0.00 0.00 -0.03 -0.04 1.46 1.39 1bbiA1 LYS 69 HD2 0.00 0.08 -0.03 -0.04 1.69 1.69 1bbiA1 LYS 69 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 1bbiA1 LYS 69 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.86 1bbiA1 LYS 69 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1bbiA1 GLU 70 H -0.00 0.04 0.13 -0.55 8.60 8.22 1bbiA1 GLU 70 HA -0.00 0.20 0.63 -0.75 4.29 4.37 1bbiA1 GLU 70 HB2 -0.00 -0.11 0.23 -0.04 2.09 2.16 1bbiA1 GLU 70 HB3 -0.00 0.06 0.05 -0.04 1.99 2.06 1bbiA1 GLU 70 HG2 -0.00 0.06 0.01 -0.04 2.34 2.37 1bbiA1 GLU 70 HG3 -0.00 -0.02 -0.00 -0.04 2.34 2.27 1bbiA1 ASN 71 H -0.00 0.06 0.05 -0.55 8.53 8.09 1bbiA1 ASN 71 HA -0.00 0.12 0.19 -0.75 4.76 4.32 1bbiA1 ASN 71 HB2 0.00 0.05 0.06 -0.04 2.88 2.95 1bbiA1 ASN 71 HB3 -0.00 0.04 0.07 -0.04 2.79 2.86 1bbiA1 ASN 71 HD21 0.00 0.02 0.05 -0.04 7.03 7.06 1bbiA1 ASN 71 HD22 0.00 0.06 0.01 -0.04 7.74 7.77