============================================================================= 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 4 0.840 135.541 115.903-121.872 -99.200 -91.000 HIS 6 0.900 131.083 120.311-127.116 -99.200 -91.000 TYR 23 0.840 130.408 126.783-121.119 -99.200 -91.000 HIS 29 0.900 111.769 121.618-120.636 -99.200 -91.000 TYR 61 0.840 130.982 112.044-119.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x8bB1 THR 1 HA -0.03 -0.07 0.25 -0.75 4.39 3.79 2x8bB1 THR 1 HB -0.03 -0.23 -0.09 -0.04 4.32 3.93 2x8bB1 THR 1 HG23 -0.02 0.09 0.14 -0.04 1.22 1.40 2x8bB1 MET 2 H -0.05 0.14 0.13 -0.55 8.47 8.14 2x8bB1 MET 2 HA -0.06 0.23 0.89 -0.75 4.52 4.83 2x8bB1 MET 2 HB2 -0.07 -0.01 0.16 -0.04 2.15 2.18 2x8bB1 MET 2 HB3 -0.08 -0.00 0.01 -0.04 2.03 1.91 2x8bB1 MET 2 HG2 -0.04 0.00 0.01 -0.04 2.63 2.56 2x8bB1 MET 2 HG3 -0.04 0.01 -0.02 -0.04 2.56 2.47 2x8bB1 MET 2 HE3 -0.03 -0.00 -0.24 -0.04 2.10 1.78 2x8bB1 CYS 3 H -0.08 0.69 0.44 -0.55 8.50 9.01 2x8bB1 CYS 3 HA -0.19 0.02 1.08 -0.75 4.58 4.74 2x8bB1 CYS 3 HB2 -0.06 0.08 0.01 -0.04 2.97 2.96 2x8bB1 CYS 3 HB3 -0.07 0.18 0.03 -0.04 2.97 3.07 2x8bB1 TYR 4 H -0.04 -0.00 0.08 -0.55 8.29 7.77 2x8bB1 TYR 4 HA 0.01 0.20 0.50 -0.75 4.56 4.52 2x8bB1 TYR 4 HB2 -0.01 -0.02 -0.08 -0.04 3.06 2.92 2x8bB1 TYR 4 HB3 0.05 0.03 -0.11 -0.04 2.98 2.91 2x8bB1 TYR 4 HD2 0.07 -0.02 -0.26 -0.04 7.15 6.90 2x8bB1 TYR 4 HE2 0.18 0.03 -0.08 -0.04 6.85 6.93 2x8bB1 SER 5 H 0.19 0.20 0.25 -0.55 8.46 8.56 2x8bB1 SER 5 HA -0.13 0.26 0.57 -0.75 4.49 4.44 2x8bB1 SER 5 HB2 -0.02 -0.02 -0.32 -0.04 3.95 3.55 2x8bB1 SER 5 HB3 0.03 0.09 -0.01 -0.04 3.93 4.01 2x8bB1 HIS 6 H -0.23 0.68 0.40 -0.55 8.41 8.72 2x8bB1 HIS 6 HA 0.00 0.04 0.34 -0.75 4.63 4.26 2x8bB1 HIS 6 HB2 -0.02 0.08 -0.06 -0.04 3.26 3.22 2x8bB1 HIS 6 HB3 -0.01 0.16 0.03 -0.04 3.20 3.34 2x8bB1 HIS 6 HD2 -0.06 -0.12 -0.27 -0.04 6.97 6.46 2x8bB1 HIS 6 HE1 -0.04 -0.00 -0.35 -0.04 7.75 7.31 2x8bB1 THR 7 H 0.18 0.13 0.11 -0.55 8.28 8.15 2x8bB1 THR 7 HA 0.07 0.30 1.01 -0.75 4.39 5.02 2x8bB1 THR 7 HB 0.05 -0.15 0.26 -0.04 4.32 4.44 2x8bB1 THR 7 HG23 0.04 0.02 -0.10 -0.04 1.22 1.15 2x8bB1 THR 8 H 0.06 0.14 0.18 -0.55 8.28 8.11 2x8bB1 THR 8 HA 0.06 0.19 0.51 -0.75 4.39 4.40 2x8bB1 THR 8 HB 0.03 -0.08 0.15 -0.04 4.32 4.38 2x8bB1 THR 8 HG23 0.02 0.00 -0.10 -0.04 1.22 1.10 2x8bB1 THR 9 H 0.04 -0.02 -0.27 -0.55 8.28 7.48 2x8bB1 THR 9 HA 0.00 0.29 0.84 -0.75 4.39 4.76 2x8bB1 THR 9 HB 0.01 0.02 0.15 -0.04 4.32 4.45 2x8bB1 THR 9 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 2x8bB1 SER 10 H 0.02 0.39 -0.24 -0.55 8.46 8.09 2x8bB1 SER 10 HA -0.00 0.15 0.81 -0.75 4.49 4.69 2x8bB1 SER 10 HB2 0.03 0.06 0.11 -0.04 3.95 4.11 2x8bB1 SER 10 HB3 0.03 -0.01 -0.19 -0.04 3.93 3.73 2x8bB1 ARG 11 H -0.02 0.08 0.13 -0.55 8.46 8.10 2x8bB1 ARG 11 HA -0.12 0.07 0.53 -0.75 4.34 4.06 2x8bB1 ARG 11 HB2 -0.02 -0.05 0.11 -0.04 1.90 1.91 2x8bB1 ARG 11 HB3 -0.03 0.16 0.01 -0.04 1.80 1.89 2x8bB1 ARG 11 HG2 -0.07 0.01 0.07 -0.04 1.67 1.64 2x8bB1 ARG 11 HG3 -0.04 -0.02 0.05 -0.04 1.67 1.62 2x8bB1 ARG 11 HD2 -0.02 0.01 0.03 -0.04 3.22 3.20 2x8bB1 ARG 11 HD3 -0.04 0.01 0.05 -0.04 3.22 3.20 2x8bB1 ALA 12 H -0.16 0.06 0.16 -0.55 8.40 7.91 2x8bB1 ALA 12 HA 0.11 0.17 0.51 -0.75 4.34 4.38 2x8bB1 ALA 12 HB3 -0.18 -0.01 0.04 -0.04 1.41 1.21 2x8bB1 ILE 13 H 0.17 0.52 0.38 -0.55 8.25 8.77 2x8bB1 ILE 13 HA 0.12 0.09 0.78 -0.75 4.18 4.41 2x8bB1 ILE 13 HB 0.05 0.01 0.08 -0.04 1.89 2.00 2x8bB1 ILE 13 HG12 0.08 0.25 0.12 -0.04 1.49 1.89 2x8bB1 ILE 13 HG13 0.06 -0.04 -0.06 -0.04 1.21 1.13 2x8bB1 ILE 13 HG23 0.04 0.01 -0.24 -0.04 0.93 0.70 2x8bB1 ILE 13 HD13 0.04 -0.03 -0.05 -0.04 0.88 0.79 2x8bB1 LEU 14 H 0.09 0.08 0.12 -0.55 8.37 8.12 2x8bB1 LEU 14 HA -0.02 0.21 0.53 -0.75 4.35 4.31 2x8bB1 LEU 14 HB2 0.01 -0.03 0.09 -0.04 1.64 1.67 2x8bB1 LEU 14 HB3 -0.04 -0.00 -0.06 -0.04 1.64 1.50 2x8bB1 LEU 14 HG -0.05 0.01 -0.05 -0.04 1.64 1.51 2x8bB1 LEU 14 HD13 -0.33 0.01 -0.24 -0.04 0.93 0.33 2x8bB1 LEU 14 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.87 2x8bB1 THR 15 H -0.05 0.37 0.32 -0.55 8.28 8.37 2x8bB1 THR 15 HA -0.01 0.08 0.63 -0.75 4.39 4.34 2x8bB1 THR 15 HB 0.01 0.11 -0.32 -0.04 4.32 4.08 2x8bB1 THR 15 HG23 -0.02 0.05 -0.26 -0.04 1.22 0.94 2x8bB1 ASN 16 H -0.01 0.18 0.09 -0.55 8.53 8.24 2x8bB1 ASN 16 HA -0.02 0.15 0.81 -0.75 4.76 4.94 2x8bB1 ASN 16 HB2 -0.01 -0.02 0.07 -0.04 2.88 2.88 2x8bB1 ASN 16 HB3 -0.01 0.01 0.20 -0.04 2.79 2.95 2x8bB1 ASN 16 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.96 2x8bB1 ASN 16 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 2x8bB1 CYS 17 H -0.02 0.37 0.23 -0.55 8.50 8.53 2x8bB1 CYS 17 HA -0.00 0.00 0.55 -0.75 4.58 4.38 2x8bB1 CYS 17 HB2 -0.02 0.17 0.03 -0.04 2.97 3.11 2x8bB1 CYS 17 HB3 0.00 0.08 -0.15 -0.04 2.97 2.87 2x8bB1 GLY 18 H -0.01 0.11 -0.14 -0.55 8.43 7.85 2x8bB1 GLY 18 HA2 -0.01 0.08 0.26 -0.51 4.01 3.83 2x8bB1 GLY 18 HA3 -0.00 -0.12 0.25 -0.51 4.01 3.62 2x8bB1 GLU 19 H -0.00 0.00 0.18 -0.55 8.60 8.23 2x8bB1 GLU 19 HA 0.00 -0.04 0.55 -0.75 4.29 4.04 2x8bB1 GLU 19 HB2 0.00 -0.01 0.05 -0.04 2.09 2.09 2x8bB1 GLU 19 HB3 0.00 -0.04 0.13 -0.04 1.99 2.03 2x8bB1 GLU 19 HG2 0.00 -0.04 0.08 -0.04 2.34 2.35 2x8bB1 GLU 19 HG3 0.00 -0.06 0.20 -0.04 2.34 2.44 2x8bB1 ASN 20 H 0.00 0.08 0.27 -0.55 8.53 8.33 2x8bB1 ASN 20 HA 0.01 -0.08 0.33 -0.75 4.76 4.27 2x8bB1 ASN 20 HB2 0.01 -0.11 0.16 -0.04 2.88 2.90 2x8bB1 ASN 20 HB3 0.01 0.06 -0.23 -0.04 2.79 2.59 2x8bB1 ASN 20 HD21 0.02 -0.15 -0.03 -0.04 7.03 6.83 2x8bB1 ASN 20 HD22 0.01 0.49 -0.27 -0.04 7.74 7.93 2x8bB1 SER 21 H 0.03 0.05 0.17 -0.55 8.46 8.17 2x8bB1 SER 21 HA 0.02 0.23 0.66 -0.75 4.49 4.65 2x8bB1 SER 21 HB2 0.04 0.14 0.13 -0.04 3.95 4.22 2x8bB1 SER 21 HB3 0.02 -0.08 -0.07 -0.04 3.93 3.76 2x8bB1 CYS 22 H 0.03 0.57 0.46 -0.55 8.50 9.01 2x8bB1 CYS 22 HA 0.03 0.20 1.18 -0.75 4.58 5.23 2x8bB1 CYS 22 HB2 -0.00 -0.13 0.05 -0.04 2.97 2.84 2x8bB1 CYS 22 HB3 -0.06 0.06 0.21 -0.04 2.97 3.14 2x8bB1 TYR 23 H -0.26 0.43 0.39 -0.55 8.29 8.29 2x8bB1 TYR 23 HA 0.00 0.33 0.96 -0.75 4.56 5.11 2x8bB1 TYR 23 HB2 -0.01 -0.07 -0.07 -0.04 3.06 2.87 2x8bB1 TYR 23 HB3 -0.01 0.25 -0.24 -0.04 2.98 2.94 2x8bB1 TYR 23 HD2 -0.02 0.04 -0.56 -0.04 7.15 6.56 2x8bB1 TYR 23 HE2 -0.04 0.05 -0.39 -0.04 6.85 6.43 2x8bB1 ARG 24 H 0.15 0.25 0.16 -0.55 8.46 8.48 2x8bB1 ARG 24 HA -0.03 0.22 1.01 -0.75 4.34 4.78 2x8bB1 ARG 24 HB2 0.02 0.06 0.05 -0.04 1.90 1.99 2x8bB1 ARG 24 HB3 0.05 -0.09 0.23 -0.04 1.80 1.94 2x8bB1 ARG 24 HG2 0.02 -0.01 -0.19 -0.04 1.67 1.46 2x8bB1 ARG 24 HG3 0.01 0.06 0.08 -0.04 1.67 1.77 2x8bB1 ARG 24 HD2 0.04 -0.00 -0.12 -0.04 3.22 3.10 2x8bB1 ARG 24 HD3 0.04 -0.10 -0.04 -0.04 3.22 3.08 2x8bB1 LYS 25 H 0.14 0.48 0.17 -0.55 8.42 8.65 2x8bB1 LYS 25 HA 0.07 0.29 0.78 -0.75 4.32 4.71 2x8bB1 LYS 25 HB2 0.21 -0.03 -0.06 -0.04 1.87 1.95 2x8bB1 LYS 25 HB3 0.09 -0.08 -0.11 -0.04 1.79 1.64 2x8bB1 LYS 25 HG2 0.02 -0.01 -0.06 -0.04 1.46 1.37 2x8bB1 LYS 25 HG3 0.01 0.03 -0.13 -0.04 1.46 1.33 2x8bB1 LYS 25 HD2 0.03 -0.01 -0.16 -0.04 1.69 1.51 2x8bB1 LYS 25 HD3 -0.01 -0.02 -0.11 -0.04 1.68 1.49 2x8bB1 LYS 25 HE2 -0.12 0.09 -0.14 -0.04 2.99 2.78 2x8bB1 LYS 25 HE3 -0.04 -0.02 -0.17 -0.04 2.99 2.72 2x8bB1 SER 26 H 0.02 0.44 0.38 -0.55 8.46 8.75 2x8bB1 SER 26 HA 0.02 0.01 0.77 -0.75 4.49 4.54 2x8bB1 SER 26 HB2 0.00 0.05 -0.18 -0.04 3.95 3.78 2x8bB1 SER 26 HB3 0.01 0.02 -0.27 -0.04 3.93 3.65 2x8bB1 ARG 27 H 0.00 0.47 0.13 -0.55 8.46 8.52 2x8bB1 ARG 27 HA -0.01 0.15 0.81 -0.75 4.34 4.53 2x8bB1 ARG 27 HB2 0.01 -0.07 0.22 -0.04 1.90 2.02 2x8bB1 ARG 27 HB3 0.01 -0.02 0.41 -0.04 1.80 2.16 2x8bB1 ARG 27 HG2 0.03 0.01 -0.09 -0.04 1.67 1.58 2x8bB1 ARG 27 HG3 0.02 -0.10 0.11 -0.04 1.67 1.66 2x8bB1 ARG 27 HD2 0.02 -0.15 0.11 -0.04 3.22 3.16 2x8bB1 ARG 27 HD3 0.03 0.34 0.01 -0.04 3.22 3.56 2x8bB1 ARG 28 H -0.07 0.76 0.30 -0.55 8.46 8.90 2x8bB1 ARG 28 HA -0.11 -0.03 0.22 -0.75 4.34 3.66 2x8bB1 ARG 28 HB2 -0.15 -0.03 -0.31 -0.04 1.90 1.36 2x8bB1 ARG 28 HB3 -0.35 0.02 0.09 -0.04 1.80 1.51 2x8bB1 ARG 28 HG2 -0.61 -0.04 -0.19 -0.04 1.67 0.79 2x8bB1 ARG 28 HG3 -0.19 -0.07 -0.03 -0.04 1.67 1.35 2x8bB1 ARG 28 HD2 -0.27 0.16 0.03 -0.04 3.22 3.11 2x8bB1 ARG 28 HD3 -0.16 -0.10 -0.02 -0.04 3.22 2.90 2x8bB1 HIS 29 H -0.04 0.05 -0.15 -0.55 8.41 7.71 2x8bB1 HIS 29 HA 0.00 0.18 0.79 -0.75 4.63 4.85 2x8bB1 HIS 29 HB2 0.00 -0.02 -0.02 -0.04 3.26 3.19 2x8bB1 HIS 29 HB3 0.00 0.04 0.06 -0.04 3.20 3.26 2x8bB1 HIS 29 HD2 0.00 -0.02 0.01 -0.04 6.97 6.91 2x8bB1 HIS 29 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 2x8bB1 PRO 30 HA 0.04 -0.17 0.41 -0.51 4.44 4.21 2x8bB1 PRO 30 HB2 0.03 0.02 0.05 -0.04 2.28 2.34 2x8bB1 PRO 30 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 2x8bB1 PRO 30 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 2x8bB1 PRO 30 HG3 0.04 0.04 0.08 -0.04 2.03 2.15 2x8bB1 PRO 30 HD2 0.12 0.07 0.19 -0.04 3.68 4.01 2x8bB1 PRO 30 HD3 0.12 0.20 0.19 -0.04 3.65 4.12 2x8bB1 PRO 31 HA 0.02 -0.02 0.39 -0.51 4.44 4.32 2x8bB1 PRO 31 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 2x8bB1 PRO 31 HB3 0.01 0.02 0.07 -0.04 2.02 2.07 2x8bB1 PRO 31 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2x8bB1 PRO 31 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2x8bB1 PRO 31 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 2x8bB1 PRO 31 HD3 0.02 0.15 0.52 -0.04 3.65 4.30 2x8bB1 LYS 32 H 0.01 0.08 0.04 -0.55 8.42 8.00 2x8bB1 LYS 32 HA 0.01 0.40 0.55 -0.75 4.32 4.53 2x8bB1 LYS 32 HB2 0.00 -0.10 0.15 -0.04 1.87 1.88 2x8bB1 LYS 32 HB3 0.00 0.05 0.05 -0.04 1.79 1.84 2x8bB1 LYS 32 HG2 0.01 0.27 -0.51 -0.04 1.46 1.19 2x8bB1 LYS 32 HG3 0.02 -0.20 -0.15 -0.04 1.46 1.09 2x8bB1 LYS 32 HD2 0.01 -0.10 -0.01 -0.04 1.69 1.55 2x8bB1 LYS 32 HD3 -0.00 0.05 -0.04 -0.04 1.68 1.65 2x8bB1 LYS 32 HE2 0.01 0.33 0.07 -0.04 2.99 3.36 2x8bB1 LYS 32 HE3 0.03 -0.12 -0.01 -0.04 2.99 2.86 2x8bB1 MET 33 H 0.01 0.52 0.03 -0.55 8.47 8.47 2x8bB1 MET 33 HA -0.01 0.02 0.45 -0.75 4.52 4.23 2x8bB1 MET 33 HB2 0.00 -0.03 0.05 -0.04 2.15 2.14 2x8bB1 MET 33 HB3 -0.00 0.06 -0.01 -0.04 2.03 2.04 2x8bB1 MET 33 HG2 0.00 0.15 -0.00 -0.04 2.63 2.74 2x8bB1 MET 33 HG3 0.00 -0.01 0.01 -0.04 2.56 2.53 2x8bB1 MET 33 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06 2x8bB1 VAL 34 H -0.02 0.11 0.20 -0.55 8.24 7.98 2x8bB1 VAL 34 HA 0.02 0.14 0.74 -0.75 4.13 4.27 2x8bB1 VAL 34 HB -0.02 -0.05 0.15 -0.04 2.12 2.16 2x8bB1 VAL 34 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.94 2x8bB1 VAL 34 HG23 -0.05 0.01 0.06 -0.04 0.95 0.93 2x8bB1 LEU 35 H 0.05 0.58 0.24 -0.55 8.37 8.69 2x8bB1 LEU 35 HA 0.06 0.16 0.65 -0.75 4.35 4.46 2x8bB1 LEU 35 HB2 0.03 -0.00 -0.21 -0.04 1.64 1.43 2x8bB1 LEU 35 HB3 0.04 -0.06 -0.07 -0.04 1.64 1.51 2x8bB1 LEU 35 HG 0.03 -0.06 -0.04 -0.04 1.64 1.53 2x8bB1 LEU 35 HD13 0.02 0.07 -0.32 -0.04 0.93 0.66 2x8bB1 LEU 35 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 2x8bB1 GLY 36 H 0.09 0.27 -0.04 -0.55 8.43 8.21 2x8bB1 GLY 36 HA2 -0.29 0.06 0.08 -0.51 4.01 3.34 2x8bB1 GLY 36 HA3 -0.03 0.10 0.52 -0.51 4.01 4.10 2x8bB1 ARG 37 H -0.64 0.45 0.24 -0.55 8.46 7.95 2x8bB1 ARG 37 HA -0.57 0.22 0.79 -0.75 4.34 4.02 2x8bB1 ARG 37 HB2 -0.52 -0.16 -0.22 -0.04 1.90 0.95 2x8bB1 ARG 37 HB3 -0.22 0.20 -0.18 -0.04 1.80 1.56 2x8bB1 ARG 37 HG2 -0.12 0.18 0.26 -0.04 1.67 1.96 2x8bB1 ARG 37 HG3 -0.11 0.04 -0.22 -0.04 1.67 1.34 2x8bB1 ARG 37 HD2 0.11 -0.19 -0.21 -0.04 3.22 2.89 2x8bB1 ARG 37 HD3 0.06 0.28 -0.12 -0.04 3.22 3.40 2x8bB1 GLY 38 H -1.11 0.37 0.34 -0.55 8.43 7.49 2x8bB1 GLY 38 HA2 -0.22 0.09 0.47 -0.51 4.01 3.85 2x8bB1 GLY 38 HA3 -0.22 0.03 0.51 -0.51 4.01 3.81 2x8bB1 CYS 39 H 0.08 0.14 0.17 -0.55 8.50 8.33 2x8bB1 CYS 39 HA 0.04 0.21 0.96 -0.75 4.58 5.05 2x8bB1 CYS 39 HB2 0.06 -0.06 0.15 -0.04 2.97 3.08 2x8bB1 CYS 39 HB3 0.04 0.13 0.07 -0.04 2.97 3.18 2x8bB1 GLY 40 H 0.13 0.69 0.22 -0.55 8.43 8.93 2x8bB1 GLY 40 HA2 0.06 -0.04 0.23 -0.51 4.01 3.76 2x8bB1 GLY 40 HA3 0.07 0.14 0.75 -0.51 4.01 4.47 2x8bB1 CYS 41 H -0.01 0.17 -0.05 -0.55 8.50 8.06 2x8bB1 CYS 41 HA 0.00 0.20 0.54 -0.75 4.58 4.57 2x8bB1 CYS 41 HB2 0.02 -0.04 -0.19 -0.04 2.97 2.72 2x8bB1 CYS 41 HB3 -0.01 -0.04 0.11 -0.04 2.97 2.99 2x8bB1 PRO 42 HA -0.13 0.11 0.56 -0.51 4.44 4.48 2x8bB1 PRO 42 HB2 -0.26 0.14 -0.13 -0.04 2.28 1.98 2x8bB1 PRO 42 HB3 -0.26 0.00 -0.01 -0.04 2.02 1.71 2x8bB1 PRO 42 HG2 -1.22 0.02 -0.16 -0.04 2.03 0.63 2x8bB1 PRO 42 HG3 -0.81 0.05 -0.20 -0.04 2.03 1.03 2x8bB1 PRO 42 HD2 -0.27 0.07 -0.04 -0.04 3.68 3.40 2x8bB1 PRO 42 HD3 -0.31 0.19 -0.40 -0.04 3.65 3.09 2x8bB1 PRO 43 HA -0.04 -0.01 0.42 -0.51 4.44 4.30 2x8bB1 PRO 43 HB2 -0.04 0.04 0.01 -0.04 2.28 2.25 2x8bB1 PRO 43 HB3 -0.03 0.01 0.11 -0.04 2.02 2.06 2x8bB1 PRO 43 HG2 -0.04 0.01 0.08 -0.04 2.03 2.05 2x8bB1 PRO 43 HG3 -0.04 0.03 0.09 -0.04 2.03 2.08 2x8bB1 PRO 43 HD2 -0.08 0.07 0.20 -0.04 3.68 3.83 2x8bB1 PRO 43 HD3 -0.06 0.19 0.23 -0.04 3.65 3.96 2x8bB1 GLY 44 H -0.03 0.04 0.11 -0.55 8.43 8.00 2x8bB1 GLY 44 HA2 -0.03 0.15 0.70 -0.51 4.01 4.31 2x8bB1 GLY 44 HA3 -0.03 0.05 0.39 -0.51 4.01 3.91 2x8bB1 ASP 45 H -0.02 0.94 0.36 -0.55 8.40 9.12 2x8bB1 ASP 45 HA -0.01 0.09 0.30 -0.75 4.63 4.25 2x8bB1 ASP 45 HB2 -0.01 0.24 -0.28 -0.04 2.71 2.62 2x8bB1 ASP 45 HB3 -0.01 -0.25 0.08 -0.04 2.70 2.47 2x8bB1 ASP 46 H 0.00 0.15 0.17 -0.55 8.40 8.17 2x8bB1 ASP 46 HA 0.01 0.12 0.46 -0.75 4.63 4.46 2x8bB1 ASP 46 HB2 0.02 -0.05 0.13 -0.04 2.71 2.77 2x8bB1 ASP 46 HB3 0.04 0.05 0.04 -0.04 2.70 2.79 2x8bB1 ASN 47 H 0.00 -0.03 -0.11 -0.55 8.53 7.84 2x8bB1 ASN 47 HA 0.01 0.19 0.79 -0.75 4.76 4.99 2x8bB1 ASN 47 HB2 0.01 -0.03 0.05 -0.04 2.88 2.86 2x8bB1 ASN 47 HB3 0.01 0.04 0.03 -0.04 2.79 2.83 2x8bB1 ASN 47 HD21 0.02 0.03 -0.02 -0.04 7.03 7.02 2x8bB1 ASN 47 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 2x8bB1 LEU 48 H -0.02 -0.10 -0.14 -0.55 8.37 7.57 2x8bB1 LEU 48 HA -0.02 0.36 0.90 -0.75 4.35 4.84 2x8bB1 LEU 48 HB2 -0.02 -0.12 -0.01 -0.04 1.64 1.45 2x8bB1 LEU 48 HB3 -0.01 0.10 -0.07 -0.04 1.64 1.61 2x8bB1 LEU 48 HG -0.01 -0.11 -0.09 -0.04 1.64 1.39 2x8bB1 LEU 48 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 2x8bB1 LEU 48 HD23 0.00 0.03 -0.17 -0.04 0.89 0.71 2x8bB1 GLU 49 H -0.02 0.72 0.30 -0.55 8.60 9.05 2x8bB1 GLU 49 HA -0.03 0.11 0.95 -0.75 4.29 4.57 2x8bB1 GLU 49 HB2 -0.06 -0.01 -0.06 -0.04 2.09 1.91 2x8bB1 GLU 49 HB3 -0.02 0.02 -0.06 -0.04 1.99 1.89 2x8bB1 GLU 49 HG2 -0.01 0.02 -0.21 -0.04 2.34 2.10 2x8bB1 GLU 49 HG3 -0.03 -0.01 0.00 -0.04 2.34 2.25 2x8bB1 VAL 50 H -0.01 0.17 0.10 -0.55 8.24 7.96 2x8bB1 VAL 50 HA 0.05 0.27 0.90 -0.75 4.13 4.60 2x8bB1 VAL 50 HB -0.00 -0.02 -0.02 -0.04 2.12 2.03 2x8bB1 VAL 50 HG13 0.02 0.02 -0.19 -0.04 0.97 0.78 2x8bB1 VAL 50 HG23 -0.03 0.05 -0.36 -0.04 0.95 0.57 2x8bB1 LYS 51 H 0.06 0.46 0.16 -0.55 8.42 8.54 2x8bB1 LYS 51 HA 0.03 0.12 0.90 -0.75 4.32 4.61 2x8bB1 LYS 51 HB2 0.05 0.04 0.18 -0.04 1.87 2.10 2x8bB1 LYS 51 HB3 0.04 0.02 -0.03 -0.04 1.79 1.78 2x8bB1 LYS 51 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.40 2x8bB1 LYS 51 HG3 0.02 -0.02 -0.20 -0.04 1.46 1.21 2x8bB1 LYS 51 HD2 0.03 0.06 -0.06 -0.04 1.69 1.68 2x8bB1 LYS 51 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 2x8bB1 LYS 51 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 2x8bB1 LYS 51 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.91 2x8bB1 CYS 52 H 0.04 0.14 0.14 -0.55 8.50 8.27 2x8bB1 CYS 52 HA 0.07 0.40 1.06 -0.75 4.58 5.36 2x8bB1 CYS 52 HB2 0.03 -0.05 0.09 -0.04 2.97 3.00 2x8bB1 CYS 52 HB3 0.04 -0.04 -0.01 -0.04 2.97 2.92 2x8bB1 CYS 53 H 0.04 0.55 0.35 -0.55 8.50 8.90 2x8bB1 CYS 53 HA 0.02 0.06 0.42 -0.75 4.58 4.33 2x8bB1 CYS 53 HB2 0.02 -0.10 0.08 -0.04 2.97 2.94 2x8bB1 CYS 53 HB3 0.03 0.20 -0.31 -0.04 2.97 2.85 2x8bB1 THR 54 H 0.01 -0.02 0.17 -0.55 8.28 7.89 2x8bB1 THR 54 HA 0.01 0.26 1.01 -0.75 4.39 4.91 2x8bB1 THR 54 HB 0.00 0.10 -0.04 -0.04 4.32 4.35 2x8bB1 THR 54 HG23 0.01 -0.00 -0.25 -0.04 1.22 0.94 2x8bB1 SER 55 H 0.00 -0.06 0.17 -0.55 8.46 8.03 2x8bB1 SER 55 HA -0.00 0.17 0.31 -0.75 4.49 4.21 2x8bB1 SER 55 HB2 0.00 -0.02 0.22 -0.04 3.95 4.11 2x8bB1 SER 55 HB3 -0.00 0.05 0.03 -0.04 3.93 3.97 2x8bB1 PRO 56 HA -0.01 0.06 0.09 -0.51 4.44 4.07 2x8bB1 PRO 56 HB2 -0.00 -0.01 -0.08 -0.04 2.28 2.14 2x8bB1 PRO 56 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 2x8bB1 PRO 56 HG2 0.01 0.08 0.04 -0.04 2.03 2.11 2x8bB1 PRO 56 HG3 -0.00 0.06 0.10 -0.04 2.03 2.14 2x8bB1 PRO 56 HD2 0.00 0.03 -0.07 -0.04 3.68 3.60 2x8bB1 PRO 56 HD3 0.00 -0.04 0.24 -0.04 3.65 3.81 2x8bB1 ASP 57 H -0.02 -0.04 -0.39 -0.55 8.40 7.41 2x8bB1 ASP 57 HA -0.04 -0.06 0.36 -0.75 4.63 4.13 2x8bB1 ASP 57 HB2 -0.03 0.11 -0.09 -0.04 2.71 2.66 2x8bB1 ASP 57 HB3 -0.04 0.18 0.47 -0.04 2.70 3.27 2x8bB1 LYS 58 H -0.09 0.34 0.14 -0.55 8.42 8.25 2x8bB1 LYS 58 HA -0.22 -0.13 0.42 -0.75 4.32 3.64 2x8bB1 LYS 58 HB2 -0.63 -0.10 0.13 -0.04 1.87 1.23 2x8bB1 LYS 58 HB3 -0.25 0.08 0.05 -0.04 1.79 1.63 2x8bB1 LYS 58 HG2 -0.07 0.48 0.31 -0.04 1.46 2.14 2x8bB1 LYS 58 HG3 -0.02 -0.10 0.15 -0.04 1.46 1.45 2x8bB1 LYS 58 HD2 -0.09 0.02 -0.02 -0.04 1.69 1.56 2x8bB1 LYS 58 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.60 2x8bB1 LYS 58 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.93 2x8bB1 LYS 58 HE3 -0.33 -0.02 -0.03 -0.04 2.99 2.56 2x8bB1 CYS 59 H -0.01 0.05 -0.20 -0.55 8.50 7.79 2x8bB1 CYS 59 HA 0.04 0.21 0.26 -0.75 4.58 4.34 2x8bB1 CYS 59 HB2 0.03 0.06 -0.10 -0.04 2.97 2.92 2x8bB1 CYS 59 HB3 0.01 -0.01 -0.12 -0.04 2.97 2.80 2x8bB1 ASN 60 H 0.05 -0.00 -0.23 -0.55 8.53 7.80 2x8bB1 ASN 60 HA 0.08 0.20 0.38 -0.75 4.76 4.65 2x8bB1 ASN 60 HB2 -0.01 0.14 -0.20 -0.04 2.88 2.77 2x8bB1 ASN 60 HB3 0.00 -0.06 -0.13 -0.04 2.79 2.56 2x8bB1 ASN 60 HD21 -0.11 0.38 0.16 -0.04 7.03 7.42 2x8bB1 ASN 60 HD22 -0.24 0.33 0.32 -0.04 7.74 8.10 2x8bB1 TYR 61 H 0.32 0.17 -0.95 -0.55 8.29 7.28 2x8bB1 TYR 61 HA 0.11 0.04 0.23 -0.75 4.56 4.19 2x8bB1 TYR 61 HB2 0.41 0.01 -0.01 -0.04 3.06 3.43 2x8bB1 TYR 61 HB3 0.13 0.10 -0.03 -0.04 2.98 3.14 2x8bB1 TYR 61 HD2 0.08 0.00 -0.03 -0.04 7.15 7.17 2x8bB1 TYR 61 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.78