============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 4 0.840 33.451 15.977 0.907 -99.200 -91.000 HIS 6 0.900 32.275 24.331 -2.541 -99.200 -91.000 TYR 23 0.840 37.930 25.234 7.627 -99.200 -91.000 HIS 29 0.900 26.407 25.681 22.540 -99.200 -91.000 TYR 47 0.840 27.157 30.765 16.621 -99.200 -91.000 TYR 61 0.840 29.625 13.188 4.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fasA1 THR 1 HA -0.02 -0.17 0.21 -0.75 4.39 3.67 1fasA1 THR 1 HB -0.01 -0.04 -0.14 -0.04 4.32 4.09 1fasA1 THR 1 HG23 -0.02 -0.03 -0.20 -0.04 1.22 0.94 1fasA1 MET 2 H -0.04 0.04 0.17 -0.55 8.47 8.10 1fasA1 MET 2 HA -0.04 0.15 0.90 -0.75 4.52 4.77 1fasA1 MET 2 HB2 -0.08 -0.13 0.13 -0.04 2.15 2.03 1fasA1 MET 2 HB3 -0.09 0.04 -0.03 -0.04 2.03 1.91 1fasA1 MET 2 HG2 -0.04 -0.01 0.05 -0.04 2.63 2.59 1fasA1 MET 2 HG3 -0.05 0.00 0.01 -0.04 2.56 2.48 1fasA1 MET 2 HE3 -0.04 0.02 -0.21 -0.04 2.10 1.84 1fasA1 CYS 3 H -0.07 0.72 0.36 -0.55 8.50 8.97 1fasA1 CYS 3 HA -0.09 -0.03 0.94 -0.75 4.58 4.64 1fasA1 CYS 3 HB2 -0.06 -0.01 -0.06 -0.04 2.97 2.81 1fasA1 CYS 3 HB3 -0.05 0.09 0.09 -0.04 2.97 3.05 1fasA1 TYR 4 H 0.04 0.06 0.10 -0.55 8.29 7.94 1fasA1 TYR 4 HA 0.03 0.13 0.71 -0.75 4.56 4.67 1fasA1 TYR 4 HB2 -0.01 0.04 0.00 -0.04 3.06 3.06 1fasA1 TYR 4 HB3 0.01 0.03 0.03 -0.04 2.98 3.01 1fasA1 TYR 4 HD2 0.07 0.01 -0.04 -0.04 7.15 7.15 1fasA1 TYR 4 HE2 0.11 0.10 0.02 -0.04 6.85 7.04 1fasA1 SER 5 H 0.23 0.19 0.15 -0.55 8.46 8.48 1fasA1 SER 5 HA -0.10 0.26 0.67 -0.75 4.49 4.56 1fasA1 SER 5 HB2 -0.17 0.00 0.08 -0.04 3.95 3.82 1fasA1 SER 5 HB3 -0.03 -0.05 -0.23 -0.04 3.93 3.59 1fasA1 HIS 6 H 0.15 0.13 0.07 -0.55 8.41 8.22 1fasA1 HIS 6 HA -0.00 0.23 0.92 -0.75 4.63 5.02 1fasA1 HIS 6 HB2 0.01 0.21 0.15 -0.04 3.26 3.59 1fasA1 HIS 6 HB3 -0.00 -0.16 0.20 -0.04 3.20 3.19 1fasA1 HIS 6 HD2 0.01 -0.03 0.04 -0.04 6.97 6.94 1fasA1 HIS 6 HE1 0.02 -0.01 -0.13 -0.04 7.75 7.58 1fasA1 THR 7 H 0.07 0.12 0.12 -0.55 8.28 8.05 1fasA1 THR 7 HA -0.02 0.13 0.45 -0.75 4.39 4.20 1fasA1 THR 7 HB -0.01 0.09 -0.02 -0.04 4.32 4.34 1fasA1 THR 7 HG23 0.02 -0.02 -0.30 -0.04 1.22 0.88 1fasA1 THR 8 H 0.03 0.02 -0.06 -0.55 8.28 7.73 1fasA1 THR 8 HA -0.09 0.26 0.79 -0.75 4.39 4.59 1fasA1 THR 8 HB -0.04 -0.07 0.12 -0.04 4.32 4.28 1fasA1 THR 8 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.12 1fasA1 THR 9 H -0.14 0.18 0.09 -0.55 8.28 7.87 1fasA1 THR 9 HA -0.19 0.20 0.77 -0.75 4.39 4.42 1fasA1 THR 9 HB -0.48 0.02 0.13 -0.04 4.32 3.95 1fasA1 THR 9 HG23 -0.72 0.01 -0.10 -0.04 1.22 0.38 1fasA1 SER 10 H -0.04 -0.00 -0.19 -0.55 8.46 7.68 1fasA1 SER 10 HA 0.01 0.12 0.30 -0.75 4.49 4.16 1fasA1 SER 10 HB2 -0.02 0.00 -0.06 -0.04 3.95 3.83 1fasA1 SER 10 HB3 -0.01 0.04 0.02 -0.04 3.93 3.94 1fasA1 ARG 11 H -0.03 0.02 -0.16 -0.55 8.46 7.74 1fasA1 ARG 11 HA -0.02 0.05 0.49 -0.75 4.34 4.11 1fasA1 ARG 11 HB2 -0.15 0.02 0.06 -0.04 1.90 1.79 1fasA1 ARG 11 HB3 -0.11 0.03 -0.03 -0.04 1.80 1.65 1fasA1 ARG 11 HG2 -0.05 0.05 -0.02 -0.04 1.67 1.60 1fasA1 ARG 11 HG3 -0.06 -0.11 -0.03 -0.04 1.67 1.42 1fasA1 ARG 11 HD2 -0.15 -0.02 -0.00 -0.04 3.22 3.01 1fasA1 ARG 11 HD3 -0.14 0.04 -0.02 -0.04 3.22 3.06 1fasA1 ALA 12 H -0.00 0.11 0.12 -0.55 8.40 8.08 1fasA1 ALA 12 HA 0.04 0.16 0.31 -0.75 4.34 4.10 1fasA1 ALA 12 HB3 0.01 0.01 0.16 -0.04 1.41 1.55 1fasA1 ILE 13 H 0.05 0.72 0.00 -0.55 8.25 8.47 1fasA1 ILE 13 HA 0.03 0.08 0.78 -0.75 4.18 4.31 1fasA1 ILE 13 HB 0.00 -0.01 -0.26 -0.04 1.89 1.58 1fasA1 ILE 13 HG12 0.19 -0.02 -0.16 -0.04 1.49 1.45 1fasA1 ILE 13 HG13 0.07 0.09 -0.00 -0.04 1.21 1.32 1fasA1 ILE 13 HG23 -0.08 -0.02 -0.13 -0.04 0.93 0.66 1fasA1 ILE 13 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.85 1fasA1 LEU 14 H 0.03 0.21 0.17 -0.55 8.37 8.23 1fasA1 LEU 14 HA 0.03 0.18 0.92 -0.75 4.35 4.73 1fasA1 LEU 14 HB2 -0.03 -0.05 -0.08 -0.04 1.64 1.43 1fasA1 LEU 14 HB3 -0.09 0.07 0.00 -0.04 1.64 1.59 1fasA1 LEU 14 HG -0.03 -0.07 -0.35 -0.04 1.64 1.15 1fasA1 LEU 14 HD13 -0.10 -0.01 -0.14 -0.04 0.93 0.64 1fasA1 LEU 14 HD23 -0.23 0.05 -0.22 -0.04 0.89 0.45 1fasA1 THR 15 H -0.03 0.68 0.27 -0.55 8.28 8.65 1fasA1 THR 15 HA -0.00 0.12 0.83 -0.75 4.39 4.59 1fasA1 THR 15 HB -0.02 0.02 -0.11 -0.04 4.32 4.17 1fasA1 THR 15 HG23 -0.04 0.02 -0.16 -0.04 1.22 1.00 1fasA1 ASN 16 H -0.01 0.20 0.10 -0.55 8.53 8.28 1fasA1 ASN 16 HA -0.02 0.14 0.97 -0.75 4.76 5.09 1fasA1 ASN 16 HB2 -0.01 -0.01 0.08 -0.04 2.88 2.90 1fasA1 ASN 16 HB3 -0.01 0.01 0.22 -0.04 2.79 2.97 1fasA1 ASN 16 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.98 1fasA1 ASN 16 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1fasA1 CYS 17 H -0.02 0.58 0.22 -0.55 8.50 8.74 1fasA1 CYS 17 HA 0.00 -0.01 0.45 -0.75 4.58 4.27 1fasA1 CYS 17 HB2 -0.01 0.37 -0.00 -0.04 2.97 3.29 1fasA1 CYS 17 HB3 0.01 -0.09 -0.02 -0.04 2.97 2.82 1fasA1 GLY 18 H -0.01 0.02 -0.33 -0.55 8.43 7.57 1fasA1 GLY 18 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.75 1fasA1 GLY 18 HA3 0.00 -0.05 0.49 -0.51 4.01 3.94 1fasA1 GLU 19 H 0.00 0.07 0.23 -0.55 8.60 8.36 1fasA1 GLU 19 HA 0.00 0.17 0.39 -0.75 4.29 4.10 1fasA1 GLU 19 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 1fasA1 GLU 19 HB3 0.00 -0.01 0.15 -0.04 1.99 2.09 1fasA1 GLU 19 HG2 0.00 -0.06 0.06 -0.04 2.34 2.30 1fasA1 GLU 19 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 1fasA1 ASN 20 H 0.01 0.36 -0.37 -0.55 8.53 7.98 1fasA1 ASN 20 HA 0.02 0.03 0.59 -0.75 4.76 4.64 1fasA1 ASN 20 HB2 0.02 -0.06 0.09 -0.04 2.88 2.88 1fasA1 ASN 20 HB3 0.02 0.08 0.03 -0.04 2.79 2.88 1fasA1 ASN 20 HD21 0.04 -0.06 -0.09 -0.04 7.03 6.88 1fasA1 ASN 20 HD22 0.03 0.03 -0.05 -0.04 7.74 7.71 1fasA1 SER 21 H 0.03 -0.01 0.13 -0.55 8.46 8.07 1fasA1 SER 21 HA 0.02 0.16 0.53 -0.75 4.49 4.45 1fasA1 SER 21 HB2 0.04 0.12 0.08 -0.04 3.95 4.15 1fasA1 SER 21 HB3 0.03 -0.07 0.00 -0.04 3.93 3.85 1fasA1 CYS 22 H 0.03 0.56 0.39 -0.55 8.50 8.92 1fasA1 CYS 22 HA -0.02 0.21 0.95 -0.75 4.58 4.97 1fasA1 CYS 22 HB2 0.02 -0.09 0.04 -0.04 2.97 2.90 1fasA1 CYS 22 HB3 -0.03 0.03 0.09 -0.04 2.97 3.02 1fasA1 TYR 23 H -0.25 0.53 0.32 -0.55 8.29 8.34 1fasA1 TYR 23 HA 0.02 0.34 1.21 -0.75 4.56 5.37 1fasA1 TYR 23 HB2 0.01 0.00 -0.04 -0.04 3.06 2.98 1fasA1 TYR 23 HB3 0.01 0.19 -0.21 -0.04 2.98 2.93 1fasA1 TYR 23 HD2 0.00 0.04 -0.73 -0.04 7.15 6.42 1fasA1 TYR 23 HE2 -0.00 0.05 -0.42 -0.04 6.85 6.43 1fasA1 ARG 24 H 0.16 0.61 0.30 -0.55 8.46 8.97 1fasA1 ARG 24 HA 0.02 0.20 0.94 -0.75 4.34 4.74 1fasA1 ARG 24 HB2 0.02 0.07 0.04 -0.04 1.90 1.98 1fasA1 ARG 24 HB3 0.04 -0.12 0.15 -0.04 1.80 1.83 1fasA1 ARG 24 HG2 -0.00 -0.03 -0.21 -0.04 1.67 1.39 1fasA1 ARG 24 HG3 -0.03 0.08 0.07 -0.04 1.67 1.74 1fasA1 ARG 24 HD2 -0.00 -0.05 -0.16 -0.04 3.22 2.97 1fasA1 ARG 24 HD3 -0.00 -0.10 -0.09 -0.04 3.22 2.99 1fasA1 LYS 25 H 0.17 0.69 0.29 -0.55 8.42 9.02 1fasA1 LYS 25 HA 0.06 0.41 1.27 -0.75 4.32 5.31 1fasA1 LYS 25 HB2 0.04 0.02 -0.01 -0.04 1.87 1.88 1fasA1 LYS 25 HB3 0.08 -0.02 -0.11 -0.04 1.79 1.69 1fasA1 LYS 25 HG2 0.27 0.06 -0.13 -0.04 1.46 1.62 1fasA1 LYS 25 HG3 0.09 -0.13 -0.23 -0.04 1.46 1.16 1fasA1 LYS 25 HD2 0.01 -0.00 -0.18 -0.04 1.69 1.48 1fasA1 LYS 25 HD3 -0.08 0.01 -0.20 -0.04 1.68 1.36 1fasA1 LYS 25 HE2 0.18 -0.03 -0.22 -0.04 2.99 2.88 1fasA1 LYS 25 HE3 0.09 0.06 -0.33 -0.04 2.99 2.77 1fasA1 SER 26 H -0.01 0.64 0.35 -0.55 8.46 8.90 1fasA1 SER 26 HA -0.02 0.10 0.73 -0.75 4.49 4.55 1fasA1 SER 26 HB2 -0.05 0.12 -0.19 -0.04 3.95 3.78 1fasA1 SER 26 HB3 -0.03 -0.03 -0.20 -0.04 3.93 3.63 1fasA1 ARG 27 H -0.08 0.49 0.14 -0.55 8.46 8.46 1fasA1 ARG 27 HA -0.39 0.11 0.73 -0.75 4.34 4.04 1fasA1 ARG 27 HB2 -0.12 -0.08 0.31 -0.04 1.90 1.97 1fasA1 ARG 27 HB3 -0.23 0.16 0.06 -0.04 1.80 1.75 1fasA1 ARG 27 HG2 -0.59 -0.04 0.10 -0.04 1.67 1.10 1fasA1 ARG 27 HG3 -0.09 -0.04 0.08 -0.04 1.67 1.59 1fasA1 ARG 27 HD2 0.06 -0.10 0.06 -0.04 3.22 3.20 1fasA1 ARG 27 HD3 -0.02 -0.04 0.16 -0.04 3.22 3.28 1fasA1 ARG 28 H -0.31 0.71 0.33 -0.55 8.46 8.64 1fasA1 ARG 28 HA -0.21 0.01 0.43 -0.75 4.34 3.82 1fasA1 ARG 28 HB2 -0.22 -0.06 -0.31 -0.04 1.90 1.27 1fasA1 ARG 28 HB3 -0.55 0.09 -0.02 -0.04 1.80 1.28 1fasA1 ARG 28 HG2 -0.60 -0.04 -0.14 -0.04 1.67 0.84 1fasA1 ARG 28 HG3 -0.23 -0.06 -0.02 -0.04 1.67 1.32 1fasA1 ARG 28 HD2 -0.14 0.10 -0.02 -0.04 3.22 3.12 1fasA1 ARG 28 HD3 -0.12 -0.09 -0.05 -0.04 3.22 2.92 1fasA1 HIS 29 H -0.19 0.08 -0.12 -0.55 8.41 7.64 1fasA1 HIS 29 HA -0.05 0.15 0.71 -0.75 4.63 4.69 1fasA1 HIS 29 HB2 -0.08 -0.03 0.06 -0.04 3.26 3.17 1fasA1 HIS 29 HB3 -0.03 0.04 0.05 -0.04 3.20 3.21 1fasA1 HIS 29 HD2 -0.07 -0.03 0.11 -0.04 6.97 6.93 1fasA1 HIS 29 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.62 1fasA1 PRO 30 HA -0.01 -0.13 0.30 -0.51 4.44 4.10 1fasA1 PRO 30 HB2 0.01 0.03 0.00 -0.04 2.28 2.28 1fasA1 PRO 30 HB3 0.00 -0.03 0.11 -0.04 2.02 2.06 1fasA1 PRO 30 HG2 0.02 0.02 0.08 -0.04 2.03 2.10 1fasA1 PRO 30 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1fasA1 PRO 30 HD2 0.07 0.07 0.17 -0.04 3.68 3.96 1fasA1 PRO 30 HD3 0.05 0.19 0.23 -0.04 3.65 4.07 1fasA1 PRO 31 HA -0.01 -0.02 0.40 -0.51 4.44 4.30 1fasA1 PRO 31 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 1fasA1 PRO 31 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 1fasA1 PRO 31 HG2 0.00 0.01 0.19 -0.04 2.03 2.19 1fasA1 PRO 31 HG3 0.01 0.01 0.12 -0.04 2.03 2.13 1fasA1 PRO 31 HD2 0.02 0.15 0.40 -0.04 3.68 4.21 1fasA1 PRO 31 HD3 0.01 0.05 0.18 -0.04 3.65 3.85 1fasA1 LYS 32 H -0.03 0.09 0.02 -0.55 8.42 7.95 1fasA1 LYS 32 HA -0.07 0.28 0.31 -0.75 4.32 4.09 1fasA1 LYS 32 HB2 -0.04 -0.11 0.13 -0.04 1.87 1.81 1fasA1 LYS 32 HB3 -0.06 0.06 0.07 -0.04 1.79 1.82 1fasA1 LYS 32 HG2 -0.08 0.27 -0.50 -0.04 1.46 1.11 1fasA1 LYS 32 HG3 -0.04 -0.20 -0.21 -0.04 1.46 0.96 1fasA1 LYS 32 HD2 -0.04 -0.10 -0.02 -0.04 1.69 1.49 1fasA1 LYS 32 HD3 -0.06 0.02 -0.04 -0.04 1.68 1.56 1fasA1 LYS 32 HE2 -0.09 0.48 -0.00 -0.04 2.99 3.33 1fasA1 LYS 32 HE3 -0.04 -0.12 -0.02 -0.04 2.99 2.77 1fasA1 MET 33 H -0.04 0.50 0.09 -0.55 8.47 8.48 1fasA1 MET 33 HA -0.03 0.02 0.57 -0.75 4.52 4.32 1fasA1 MET 33 HB2 -0.01 0.07 0.06 -0.04 2.15 2.23 1fasA1 MET 33 HB3 -0.01 -0.05 0.05 -0.04 2.03 1.98 1fasA1 MET 33 HG2 -0.01 0.05 0.17 -0.04 2.63 2.80 1fasA1 MET 33 HG3 0.01 0.01 -0.05 -0.04 2.56 2.49 1fasA1 MET 33 HE3 0.00 -0.02 0.01 -0.04 2.10 2.06 1fasA1 VAL 34 H -0.04 0.09 0.23 -0.55 8.24 7.97 1fasA1 VAL 34 HA -0.03 0.15 0.71 -0.75 4.13 4.20 1fasA1 VAL 34 HB -0.06 0.01 0.24 -0.04 2.12 2.27 1fasA1 VAL 34 HG13 -0.04 0.01 0.03 -0.04 0.97 0.92 1fasA1 VAL 34 HG23 -0.09 0.01 0.08 -0.04 0.95 0.91 1fasA1 LEU 35 H 0.02 0.72 0.40 -0.55 8.37 8.96 1fasA1 LEU 35 HA 0.03 0.13 0.87 -0.75 4.35 4.63 1fasA1 LEU 35 HB2 0.05 0.01 -0.17 -0.04 1.64 1.49 1fasA1 LEU 35 HB3 0.06 -0.05 0.01 -0.04 1.64 1.62 1fasA1 LEU 35 HG 0.02 0.10 -0.19 -0.04 1.64 1.52 1fasA1 LEU 35 HD13 0.12 -0.01 -0.17 -0.04 0.93 0.83 1fasA1 LEU 35 HD23 0.06 0.02 -0.11 -0.04 0.89 0.81 1fasA1 GLY 36 H 0.04 0.37 0.23 -0.55 8.43 8.52 1fasA1 GLY 36 HA2 0.03 -0.02 0.17 -0.51 4.01 3.68 1fasA1 GLY 36 HA3 0.12 0.08 0.41 -0.51 4.01 4.10 1fasA1 ARG 37 H -0.06 0.35 0.01 -0.55 8.46 8.20 1fasA1 ARG 37 HA -0.37 0.25 0.79 -0.75 4.34 4.26 1fasA1 ARG 37 HB2 -0.08 -0.12 -0.25 -0.04 1.90 1.41 1fasA1 ARG 37 HB3 -0.12 0.12 -0.01 -0.04 1.80 1.75 1fasA1 ARG 37 HG2 -0.06 0.06 0.15 -0.04 1.67 1.78 1fasA1 ARG 37 HG3 -0.05 -0.13 -0.36 -0.04 1.67 1.08 1fasA1 ARG 37 HD2 -0.04 0.01 -0.09 -0.04 3.22 3.06 1fasA1 ARG 37 HD3 0.04 -0.10 -0.09 -0.04 3.22 3.03 1fasA1 GLY 38 H -1.07 0.41 0.28 -0.55 8.43 7.50 1fasA1 GLY 38 HA2 -0.22 0.06 0.32 -0.51 4.01 3.67 1fasA1 GLY 38 HA3 -0.25 0.04 0.56 -0.51 4.01 3.85 1fasA1 CYS 39 H 0.03 0.11 0.16 -0.55 8.50 8.27 1fasA1 CYS 39 HA 0.02 0.28 0.68 -0.75 4.58 4.81 1fasA1 CYS 39 HB2 0.05 -0.06 0.04 -0.04 2.97 2.96 1fasA1 CYS 39 HB3 0.04 0.06 0.03 -0.04 2.97 3.06 1fasA1 GLY 40 H 0.11 0.78 0.19 -0.55 8.43 8.96 1fasA1 GLY 40 HA2 0.07 -0.05 0.24 -0.51 4.01 3.76 1fasA1 GLY 40 HA3 0.10 0.11 0.70 -0.51 4.01 4.41 1fasA1 CYS 41 H 0.00 0.11 -0.12 -0.55 8.50 7.94 1fasA1 CYS 41 HA 0.03 0.16 0.42 -0.75 4.58 4.44 1fasA1 CYS 41 HB2 0.05 0.04 -0.34 -0.04 2.97 2.68 1fasA1 CYS 41 HB3 0.01 -0.07 0.01 -0.04 2.97 2.88 1fasA1 PRO 42 HA -0.10 0.06 0.42 -0.51 4.44 4.31 1fasA1 PRO 42 HB2 -0.17 0.11 -0.04 -0.04 2.28 2.14 1fasA1 PRO 42 HB3 -0.23 -0.02 0.02 -0.04 2.02 1.74 1fasA1 PRO 42 HG2 -0.37 0.04 -0.19 -0.04 2.03 1.47 1fasA1 PRO 42 HG3 -0.84 0.03 -0.15 -0.04 2.03 1.03 1fasA1 PRO 42 HD2 -0.44 0.13 -0.14 -0.04 3.68 3.19 1fasA1 PRO 42 HD3 -0.56 0.11 -0.17 -0.04 3.65 2.98 1fasA1 PRO 43 HA -0.03 0.04 0.68 -0.51 4.44 4.62 1fasA1 PRO 43 HB2 -0.02 0.12 0.05 -0.04 2.28 2.40 1fasA1 PRO 43 HB3 -0.02 -0.00 0.12 -0.04 2.02 2.08 1fasA1 PRO 43 HG2 -0.03 0.01 0.10 -0.04 2.03 2.07 1fasA1 PRO 43 HG3 -0.02 0.00 0.08 -0.04 2.03 2.04 1fasA1 PRO 43 HD2 -0.07 0.04 0.21 -0.04 3.68 3.83 1fasA1 PRO 43 HD3 -0.04 0.14 0.16 -0.04 3.65 3.86 1fasA1 GLY 44 H -0.02 0.09 0.17 -0.55 8.43 8.12 1fasA1 GLY 44 HA2 -0.01 0.09 0.66 -0.51 4.01 4.25 1fasA1 GLY 44 HA3 -0.01 0.07 0.40 -0.51 4.01 3.96 1fasA1 ASP 45 H 0.02 0.53 0.28 -0.55 8.40 8.68 1fasA1 ASP 45 HA 0.02 0.14 0.46 -0.75 4.63 4.50 1fasA1 ASP 45 HB2 0.04 -0.17 0.22 -0.04 2.71 2.76 1fasA1 ASP 45 HB3 0.02 0.19 0.02 -0.04 2.70 2.89 1fasA1 ASP 46 H 0.07 0.15 0.14 -0.55 8.40 8.21 1fasA1 ASP 46 HA 0.09 0.14 0.39 -0.75 4.63 4.49 1fasA1 ASP 46 HB2 0.13 0.05 0.03 -0.04 2.71 2.88 1fasA1 ASP 46 HB3 0.07 0.01 0.11 -0.04 2.70 2.85 1fasA1 TYR 47 H 0.19 -0.01 -0.13 -0.55 8.29 7.78 1fasA1 TYR 47 HA 0.13 0.17 0.83 -0.75 4.56 4.93 1fasA1 TYR 47 HB2 0.04 -0.02 0.07 -0.04 3.06 3.11 1fasA1 TYR 47 HB3 0.02 -0.01 0.05 -0.04 2.98 3.01 1fasA1 TYR 47 HD2 0.03 0.01 -0.08 -0.04 7.15 7.07 1fasA1 TYR 47 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 1fasA1 LEU 48 H 0.10 -0.03 -0.12 -0.55 8.37 7.77 1fasA1 LEU 48 HA -0.06 0.30 0.81 -0.75 4.35 4.64 1fasA1 LEU 48 HB2 0.18 -0.04 -0.10 -0.04 1.64 1.64 1fasA1 LEU 48 HB3 0.06 -0.10 0.10 -0.04 1.64 1.66 1fasA1 LEU 48 HG 0.01 0.10 -0.35 -0.04 1.64 1.37 1fasA1 LEU 48 HD13 0.06 0.02 -0.17 -0.04 0.93 0.81 1fasA1 LEU 48 HD23 0.01 0.02 -0.12 -0.04 0.89 0.76 1fasA1 GLU 49 H -0.07 0.81 0.32 -0.55 8.60 9.11 1fasA1 GLU 49 HA -0.04 0.08 0.74 -0.75 4.29 4.32 1fasA1 GLU 49 HB2 -0.10 -0.01 -0.04 -0.04 2.09 1.90 1fasA1 GLU 49 HB3 -0.07 0.06 -0.05 -0.04 1.99 1.88 1fasA1 GLU 49 HG2 -0.03 -0.01 -0.26 -0.04 2.34 2.00 1fasA1 GLU 49 HG3 -0.03 -0.02 -0.05 -0.04 2.34 2.19 1fasA1 VAL 50 H -0.01 0.21 0.10 -0.55 8.24 7.99 1fasA1 VAL 50 HA 0.04 0.29 0.97 -0.75 4.13 4.68 1fasA1 VAL 50 HB -0.01 -0.06 0.04 -0.04 2.12 2.04 1fasA1 VAL 50 HG13 -0.01 0.03 -0.25 -0.04 0.97 0.70 1fasA1 VAL 50 HG23 -0.04 -0.01 -0.51 -0.04 0.95 0.34 1fasA1 LYS 51 H 0.06 0.62 0.28 -0.55 8.42 8.83 1fasA1 LYS 51 HA 0.03 0.13 0.91 -0.75 4.32 4.63 1fasA1 LYS 51 HB2 0.04 -0.01 0.09 -0.04 1.87 1.95 1fasA1 LYS 51 HB3 0.03 0.01 0.03 -0.04 1.79 1.82 1fasA1 LYS 51 HG2 0.01 0.01 -0.11 -0.04 1.46 1.33 1fasA1 LYS 51 HG3 0.01 0.00 -0.04 -0.04 1.46 1.40 1fasA1 LYS 51 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 1fasA1 LYS 51 HD3 0.01 0.07 -0.06 -0.04 1.68 1.66 1fasA1 LYS 51 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1fasA1 LYS 51 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.82 1fasA1 CYS 52 H 0.04 0.23 0.17 -0.55 8.50 8.39 1fasA1 CYS 52 HA 0.09 0.42 1.10 -0.75 4.58 5.44 1fasA1 CYS 52 HB2 0.04 -0.08 0.07 -0.04 2.97 2.96 1fasA1 CYS 52 HB3 0.06 0.04 0.04 -0.04 2.97 3.06 1fasA1 CYS 53 H 0.05 0.60 0.32 -0.55 8.50 8.92 1fasA1 CYS 53 HA 0.03 0.10 0.75 -0.75 4.58 4.71 1fasA1 CYS 53 HB2 0.03 0.06 0.10 -0.04 2.97 3.12 1fasA1 CYS 53 HB3 0.03 0.06 -0.14 -0.04 2.97 2.89 1fasA1 THR 54 H 0.02 0.11 0.21 -0.55 8.28 8.07 1fasA1 THR 54 HA 0.01 0.22 1.02 -0.75 4.39 4.89 1fasA1 THR 54 HB 0.01 0.07 0.06 -0.04 4.32 4.41 1fasA1 THR 54 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 1fasA1 SER 55 H 0.01 0.18 0.22 -0.55 8.46 8.33 1fasA1 SER 55 HA -0.00 0.14 0.10 -0.75 4.49 3.97 1fasA1 SER 55 HB2 -0.00 -0.07 0.14 -0.04 3.95 3.98 1fasA1 SER 55 HB3 -0.00 0.17 0.08 -0.04 3.93 4.14 1fasA1 PRO 56 HA -0.01 0.07 0.33 -0.51 4.44 4.32 1fasA1 PRO 56 HB2 -0.01 0.02 0.16 -0.04 2.28 2.41 1fasA1 PRO 56 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 1fasA1 PRO 56 HG2 -0.00 0.14 -0.03 -0.04 2.03 2.09 1fasA1 PRO 56 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 1fasA1 PRO 56 HD2 0.01 0.13 0.43 -0.04 3.68 4.21 1fasA1 PRO 56 HD3 0.00 0.07 0.10 -0.04 3.65 3.78 1fasA1 ASP 57 H -0.02 0.08 0.13 -0.55 8.40 8.05 1fasA1 ASP 57 HA -0.04 0.13 0.59 -0.75 4.63 4.55 1fasA1 ASP 57 HB2 -0.05 -0.01 0.12 -0.04 2.71 2.73 1fasA1 ASP 57 HB3 -0.08 0.05 0.07 -0.04 2.70 2.70 1fasA1 LYS 58 H -0.09 0.77 0.33 -0.55 8.42 8.88 1fasA1 LYS 58 HA -0.18 -0.11 0.31 -0.75 4.32 3.59 1fasA1 LYS 58 HB2 -0.10 0.19 -0.19 -0.04 1.87 1.74 1fasA1 LYS 58 HB3 -0.20 -0.03 0.11 -0.04 1.79 1.63 1fasA1 LYS 58 HG2 -0.67 -0.03 -0.19 -0.04 1.46 0.53 1fasA1 LYS 58 HG3 -0.24 -0.06 -0.28 -0.04 1.46 0.84 1fasA1 LYS 58 HD2 -0.26 0.02 -0.08 -0.04 1.69 1.33 1fasA1 LYS 58 HD3 -0.49 0.02 -0.13 -0.04 1.68 1.03 1fasA1 LYS 58 HE2 -0.13 -0.03 -0.13 -0.04 2.99 2.65 1fasA1 LYS 58 HE3 -0.10 0.02 -0.16 -0.04 2.99 2.70 1fasA1 CYS 59 H 0.01 0.29 -0.32 -0.55 8.50 7.93 1fasA1 CYS 59 HA 0.07 0.07 0.14 -0.75 4.58 4.11 1fasA1 CYS 59 HB2 0.04 -0.02 -0.04 -0.04 2.97 2.91 1fasA1 CYS 59 HB3 0.02 0.14 -0.38 -0.04 2.97 2.72 1fasA1 ASN 60 H 0.10 -0.02 -0.51 -0.55 8.53 7.55 1fasA1 ASN 60 HA 0.08 0.19 0.53 -0.75 4.76 4.80 1fasA1 ASN 60 HB2 0.01 0.12 -0.19 -0.04 2.88 2.79 1fasA1 ASN 60 HB3 0.03 -0.03 -0.22 -0.04 2.79 2.53 1fasA1 ASN 60 HD21 -0.03 0.30 0.15 -0.04 7.03 7.41 1fasA1 ASN 60 HD22 -0.16 0.39 0.22 -0.04 7.74 8.15 1fasA1 TYR 61 H 0.32 0.35 -0.53 -0.55 8.29 7.88 1fasA1 TYR 61 HA -0.10 0.04 0.31 -0.75 4.56 4.05 1fasA1 TYR 61 HB2 0.21 0.06 0.06 -0.04 3.06 3.35 1fasA1 TYR 61 HB3 0.07 0.06 0.00 -0.04 2.98 3.07 1fasA1 TYR 61 HD2 -0.15 0.01 -0.01 -0.04 7.15 6.97 1fasA1 TYR 61 HE2 -0.07 -0.02 -0.01 -0.04 6.85 6.71