============================================================================= 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 -5.466 6.474 2.925 -99.200 -91.000 TYR 24 0.840 -4.745 -3.105 -2.955 -99.200 -91.000 TRP 28 1.040 6.322 -6.960 -2.438 -99.200 -91.000 TRP6 28 1.020 6.955 -8.205 -4.338 -99.200 -91.000 PHE 32 1.000 19.371 -2.243 -0.909 -99.200 -91.000 TYR 54 0.840 8.871 -15.166 0.352 -99.200 -91.000 HIS 68 0.900 4.643 3.832 3.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1haaA1 ILE 1 HA -0.02 -0.07 0.16 -0.75 4.18 3.49 1haaA1 ILE 1 HB -0.02 0.05 0.05 -0.04 1.89 1.93 1haaA1 ILE 1 HG12 -0.04 -0.11 0.01 -0.04 1.49 1.30 1haaA1 ILE 1 HG13 -0.02 -0.00 0.07 -0.04 1.21 1.21 1haaA1 ILE 1 HG23 -0.04 0.07 -0.31 -0.04 0.93 0.62 1haaA1 ILE 1 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.74 1haaA1 VAL 2 H -0.05 0.09 0.12 -0.55 8.24 7.85 1haaA1 VAL 2 HA -0.06 0.35 1.23 -0.75 4.13 4.90 1haaA1 VAL 2 HB -0.07 -0.14 0.07 -0.04 2.12 1.95 1haaA1 VAL 2 HG13 -0.07 -0.01 -0.23 -0.04 0.97 0.63 1haaA1 VAL 2 HG23 -0.03 -0.02 -0.33 -0.04 0.95 0.53 1haaA1 CYS 3 H -0.10 0.48 0.29 -0.55 8.50 8.62 1haaA1 CYS 3 HA -0.30 0.06 0.97 -0.75 4.58 4.55 1haaA1 CYS 3 HB2 -0.11 -0.03 -0.09 -0.04 2.97 2.70 1haaA1 CYS 3 HB3 -0.14 0.02 0.05 -0.04 2.97 2.86 1haaA1 HIS 4 H -0.21 0.11 0.15 -0.55 8.41 7.92 1haaA1 HIS 4 HA -0.03 0.19 0.92 -0.75 4.63 4.95 1haaA1 HIS 4 HB2 -0.04 0.23 0.04 -0.04 3.26 3.46 1haaA1 HIS 4 HB3 -0.01 0.06 -0.03 -0.04 3.20 3.18 1haaA1 HIS 4 HD2 -0.01 -0.10 -0.76 -0.04 6.97 6.06 1haaA1 HIS 4 HE1 -0.00 0.03 -0.10 -0.04 7.75 7.64 1haaA1 THR 5 H 0.06 1.04 0.49 -0.55 8.28 9.32 1haaA1 THR 5 HA -0.06 0.20 0.69 -0.75 4.39 4.48 1haaA1 THR 5 HB -0.02 -0.01 -0.08 -0.04 4.32 4.17 1haaA1 THR 5 HG23 0.01 -0.06 -0.13 -0.04 1.22 1.00 1haaA1 THR 6 H 0.00 0.35 0.23 -0.55 8.28 8.31 1haaA1 THR 6 HA 0.02 0.21 0.80 -0.75 4.39 4.67 1haaA1 THR 6 HB 0.06 0.10 0.21 -0.04 4.32 4.64 1haaA1 THR 6 HG23 0.06 0.03 -0.19 -0.04 1.22 1.08 1haaA1 ALA 7 H 0.02 -0.04 0.08 -0.55 8.40 7.92 1haaA1 ALA 7 HA 0.04 0.15 0.64 -0.75 4.34 4.41 1haaA1 ALA 7 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 1haaA1 THR 8 H 0.02 -0.10 -0.13 -0.55 8.28 7.52 1haaA1 THR 8 HA 0.01 0.05 0.38 -0.75 4.39 4.08 1haaA1 THR 8 HB 0.01 -0.06 0.11 -0.04 4.32 4.33 1haaA1 THR 8 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.14 1haaA1 SER 9 H 0.01 0.01 0.09 -0.55 8.46 8.02 1haaA1 SER 9 HA 0.01 0.11 0.48 -0.75 4.49 4.34 1haaA1 SER 9 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 1haaA1 SER 9 HB3 0.00 -0.06 0.19 -0.04 3.93 4.03 1haaA1 PRO 10 HA -0.01 0.14 0.54 -0.51 4.44 4.60 1haaA1 PRO 10 HB2 -0.01 0.10 -0.00 -0.04 2.28 2.33 1haaA1 PRO 10 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1haaA1 PRO 10 HG2 -0.00 0.03 -0.12 -0.04 2.03 1.90 1haaA1 PRO 10 HG3 -0.00 0.03 0.02 -0.04 2.03 2.03 1haaA1 PRO 10 HD2 0.00 -0.04 0.10 -0.04 3.68 3.70 1haaA1 PRO 10 HD3 0.00 0.08 0.17 -0.04 3.65 3.86 1haaA1 ILE 11 H -0.02 0.09 0.14 -0.55 8.25 7.91 1haaA1 ILE 11 HA 0.00 0.22 0.82 -0.75 4.18 4.47 1haaA1 ILE 11 HB -0.01 0.07 0.06 -0.04 1.89 1.97 1haaA1 ILE 11 HG12 -0.05 -0.06 0.17 -0.04 1.49 1.52 1haaA1 ILE 11 HG13 -0.04 -0.01 0.05 -0.04 1.21 1.17 1haaA1 ILE 11 HG23 -0.02 0.01 0.02 -0.04 0.93 0.89 1haaA1 ILE 11 HD13 -0.09 -0.00 0.02 -0.04 0.88 0.77 1haaA1 SER 12 H 0.02 0.40 0.30 -0.55 8.46 8.64 1haaA1 SER 12 HA 0.03 0.18 0.74 -0.75 4.49 4.69 1haaA1 SER 12 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 1haaA1 SER 12 HB3 0.01 0.07 -0.03 -0.04 3.93 3.95 1haaA1 ALA 13 H 0.05 0.24 0.17 -0.55 8.40 8.31 1haaA1 ALA 13 HA 0.03 0.17 1.12 -0.75 4.34 4.90 1haaA1 ALA 13 HB3 0.07 -0.03 -0.19 -0.04 1.41 1.22 1haaA1 VAL 14 H -0.03 0.32 0.24 -0.55 8.24 8.22 1haaA1 VAL 14 HA -0.01 0.22 0.93 -0.75 4.13 4.51 1haaA1 VAL 14 HB -0.01 -0.04 -0.09 -0.04 2.12 1.94 1haaA1 VAL 14 HG13 -0.02 0.02 -0.24 -0.04 0.97 0.70 1haaA1 VAL 14 HG23 -0.01 0.05 0.09 -0.04 0.95 1.05 1haaA1 THR 15 H -0.01 0.14 0.13 -0.55 8.28 7.99 1haaA1 THR 15 HA -0.03 0.35 1.14 -0.75 4.39 5.10 1haaA1 THR 15 HB -0.01 -0.11 0.16 -0.04 4.32 4.32 1haaA1 THR 15 HG23 -0.01 0.07 -0.09 -0.04 1.22 1.14 1haaA1 CYS 16 H -0.03 0.30 0.19 -0.55 8.50 8.42 1haaA1 CYS 16 HA -0.01 -0.07 0.40 -0.75 4.58 4.15 1haaA1 CYS 16 HB2 -0.01 0.42 0.11 -0.04 2.97 3.45 1haaA1 CYS 16 HB3 -0.01 -0.16 0.06 -0.04 2.97 2.83 1haaA1 PRO 17 HA -0.00 0.12 0.39 -0.51 4.44 4.44 1haaA1 PRO 17 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 1haaA1 PRO 17 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 1haaA1 PRO 17 HG2 0.00 -0.04 -0.03 -0.04 2.03 1.92 1haaA1 PRO 17 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 1haaA1 PRO 17 HD2 0.00 -0.00 0.21 -0.04 3.68 3.85 1haaA1 PRO 17 HD3 -0.00 0.16 0.21 -0.04 3.65 3.98 1haaA1 PRO 18 HA -0.00 0.12 0.35 -0.51 4.44 4.40 1haaA1 PRO 18 HB2 -0.00 0.01 0.23 -0.04 2.28 2.48 1haaA1 PRO 18 HB3 -0.00 0.03 0.14 -0.04 2.02 2.15 1haaA1 PRO 18 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 1haaA1 PRO 18 HG3 -0.00 0.02 0.10 -0.04 2.03 2.12 1haaA1 PRO 18 HD2 -0.00 0.05 0.18 -0.04 3.68 3.88 1haaA1 PRO 18 HD3 -0.00 0.15 0.18 -0.04 3.65 3.93 1haaA1 GLY 19 H 0.00 0.74 0.42 -0.55 8.43 9.05 1haaA1 GLY 19 HA2 0.00 -0.02 0.18 -0.51 4.01 3.66 1haaA1 GLY 19 HA3 0.00 0.06 0.51 -0.51 4.01 4.07 1haaA1 GLU 20 H 0.00 0.39 0.12 -0.55 8.60 8.56 1haaA1 GLU 20 HA 0.01 0.08 0.84 -0.75 4.29 4.47 1haaA1 GLU 20 HB2 0.01 0.03 -0.07 -0.04 2.09 2.02 1haaA1 GLU 20 HB3 0.02 -0.06 -0.34 -0.04 1.99 1.57 1haaA1 GLU 20 HG2 0.03 0.00 -0.22 -0.04 2.34 2.11 1haaA1 GLU 20 HG3 0.01 -0.06 -0.43 -0.04 2.34 1.83 1haaA1 ASN 21 H 0.01 0.11 0.25 -0.55 8.53 8.35 1haaA1 ASN 21 HA -0.01 0.27 0.88 -0.75 4.76 5.15 1haaA1 ASN 21 HB2 0.00 -0.03 0.02 -0.04 2.88 2.83 1haaA1 ASN 21 HB3 -0.00 -0.01 -0.02 -0.04 2.79 2.72 1haaA1 ASN 21 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.94 1haaA1 ASN 21 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 1haaA1 LEU 22 H 0.01 0.20 0.38 -0.55 8.37 8.41 1haaA1 LEU 22 HA -0.00 0.16 1.03 -0.75 4.35 4.79 1haaA1 LEU 22 HB2 0.03 0.03 -0.14 -0.04 1.64 1.52 1haaA1 LEU 22 HB3 0.02 0.15 0.09 -0.04 1.64 1.86 1haaA1 LEU 22 HG 0.01 -0.13 -0.08 -0.04 1.64 1.39 1haaA1 LEU 22 HD13 0.01 -0.05 -0.28 -0.04 0.93 0.58 1haaA1 LEU 22 HD23 0.01 0.01 -0.22 -0.04 0.89 0.64 1haaA1 CYS 23 H 0.01 0.45 0.36 -0.55 8.50 8.77 1haaA1 CYS 23 HA -0.03 0.11 1.06 -0.75 4.58 4.97 1haaA1 CYS 23 HB2 -0.02 -0.01 0.03 -0.04 2.97 2.92 1haaA1 CYS 23 HB3 -0.09 -0.01 0.21 -0.04 2.97 3.03 1haaA1 TYR 24 H -0.20 0.57 0.43 -0.55 8.29 8.54 1haaA1 TYR 24 HA 0.00 0.32 0.80 -0.75 4.56 4.92 1haaA1 TYR 24 HB2 -0.01 -0.04 -0.20 -0.04 3.06 2.77 1haaA1 TYR 24 HB3 -0.01 0.00 -0.43 -0.04 2.98 2.50 1haaA1 TYR 24 HD2 -0.00 0.02 -0.70 -0.04 7.15 6.43 1haaA1 TYR 24 HE2 -0.00 -0.01 -0.26 -0.04 6.85 6.54 1haaA1 ARG 25 H 0.18 0.38 0.11 -0.55 8.46 8.57 1haaA1 ARG 25 HA 0.13 0.35 0.99 -0.75 4.34 5.06 1haaA1 ARG 25 HB2 0.06 -0.04 -0.03 -0.04 1.90 1.86 1haaA1 ARG 25 HB3 0.06 -0.08 0.14 -0.04 1.80 1.88 1haaA1 ARG 25 HG2 0.05 0.13 0.08 -0.04 1.67 1.89 1haaA1 ARG 25 HG3 0.04 0.07 -0.13 -0.04 1.67 1.62 1haaA1 ARG 25 HD2 -0.00 -0.09 -0.07 -0.04 3.22 3.01 1haaA1 ARG 25 HD3 -0.01 0.09 -0.20 -0.04 3.22 3.06 1haaA1 LYS 26 H 0.21 0.24 0.11 -0.55 8.42 8.42 1haaA1 LYS 26 HA 0.04 0.29 0.98 -0.75 4.32 4.87 1haaA1 LYS 26 HB2 0.00 -0.05 -0.05 -0.04 1.87 1.74 1haaA1 LYS 26 HB3 0.07 -0.10 0.03 -0.04 1.79 1.74 1haaA1 LYS 26 HG2 -0.15 0.07 -0.04 -0.04 1.46 1.30 1haaA1 LYS 26 HG3 -0.21 0.01 -0.22 -0.04 1.46 1.00 1haaA1 LYS 26 HD2 -0.19 -0.04 -0.13 -0.04 1.69 1.29 1haaA1 LYS 26 HD3 -0.50 -0.01 -0.20 -0.04 1.68 0.93 1haaA1 LYS 26 HE2 -1.24 -0.05 -0.10 -0.04 2.99 1.56 1haaA1 LYS 26 HE3 -0.60 0.01 -0.16 -0.04 2.99 2.20 1haaA1 MET 27 H 0.05 0.64 0.36 -0.55 8.47 8.97 1haaA1 MET 27 HA 0.24 0.56 0.84 -0.75 4.52 5.41 1haaA1 MET 27 HB2 0.09 -0.01 0.04 -0.04 2.15 2.22 1haaA1 MET 27 HB3 0.11 -0.10 -0.05 -0.04 2.03 1.95 1haaA1 MET 27 HG2 0.02 -0.06 -0.08 -0.04 2.63 2.47 1haaA1 MET 27 HG3 0.07 0.28 -0.06 -0.04 2.56 2.81 1haaA1 MET 27 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.01 1haaA1 TRP 28 H 0.43 0.27 0.10 -0.55 7.97 8.23 1haaA1 TRP 28 HA 0.05 0.10 0.51 -0.75 4.62 4.53 1haaA1 TRP 28 HB2 0.04 -0.04 -0.11 -0.04 3.23 3.07 1haaA1 TRP 28 HB3 0.05 0.25 -0.14 -0.04 3.23 3.36 1haaA1 TRP 28 HD1 0.03 0.13 0.02 -0.04 7.22 7.36 1haaA1 TRP 28 HE1 0.03 0.03 -0.10 -0.04 10.20 10.12 1haaA1 TRP 28 HE3 -0.00 -0.02 -0.13 -0.04 7.59 7.39 1haaA1 TRP 28 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.38 1haaA1 TRP 28 HZ3 -0.02 -0.01 -0.04 -0.04 7.13 7.02 1haaA1 TRP 28 HH2 -0.00 0.01 -0.03 -0.04 7.19 7.12 1haaA1 CYS 29 H 0.08 0.21 0.08 -0.55 8.50 8.33 1haaA1 CYS 29 HA -0.08 -0.06 -0.84 -0.75 4.58 2.84 1haaA1 CYS 29 HB2 -0.04 0.04 0.11 -0.04 2.97 3.03 1haaA1 CYS 29 HB3 -0.05 -0.09 -0.04 -0.04 2.97 2.75 1haaA1 ASP 30 H -0.22 0.98 0.10 -0.55 8.40 8.72 1haaA1 ASP 30 HA -0.55 0.09 0.52 -0.75 4.63 3.93 1haaA1 ASP 30 HB2 -0.23 -0.02 0.02 -0.04 2.71 2.43 1haaA1 ASP 30 HB3 -0.40 0.06 0.12 -0.04 2.70 2.44 1haaA1 ALA 31 H -0.24 0.19 0.14 -0.55 8.40 7.95 1haaA1 ALA 31 HA -0.05 0.04 0.27 -0.75 4.34 3.84 1haaA1 ALA 31 HB3 -0.09 0.03 0.19 -0.04 1.41 1.50 1haaA1 PHE 32 H 0.04 0.59 0.78 -0.55 8.34 9.21 1haaA1 PHE 32 HA -0.05 0.08 0.44 -0.75 4.62 4.33 1haaA1 PHE 32 HB2 -0.07 0.09 -0.38 -0.04 3.15 2.75 1haaA1 PHE 32 HB3 -0.05 -0.38 0.27 -0.04 3.06 2.86 1haaA1 PHE 32 HD2 -0.04 0.08 0.25 -0.04 7.28 7.52 1haaA1 PHE 32 HE2 -0.03 0.03 0.05 -0.04 7.38 7.39 1haaA1 PHE 32 HZ -0.02 0.02 0.04 -0.04 7.32 7.31 1haaA1 CYS 33 H 0.00 0.12 0.10 -0.55 8.50 8.18 1haaA1 CYS 33 HA -0.01 -0.09 0.31 -0.75 4.58 4.03 1haaA1 CYS 33 HB2 -0.03 -0.00 0.08 -0.04 2.97 2.98 1haaA1 CYS 33 HB3 -0.02 0.04 -0.03 -0.04 2.97 2.92 1haaA1 SER 34 H -0.11 -0.16 -0.87 -0.55 8.46 6.78 1haaA1 SER 34 HA -0.08 0.12 0.49 -0.75 4.49 4.27 1haaA1 SER 34 HB2 -0.27 0.00 -0.03 -0.04 3.95 3.61 1haaA1 SER 34 HB3 -0.12 0.03 0.02 -0.04 3.93 3.82 1haaA1 SER 35 H -0.33 -0.07 -0.05 -0.55 8.46 7.46 1haaA1 SER 35 HA -0.10 0.17 0.76 -0.75 4.49 4.57 1haaA1 SER 35 HB2 -0.93 -0.10 0.20 -0.04 3.95 3.08 1haaA1 SER 35 HB3 0.06 0.03 0.09 -0.04 3.93 4.06 1haaA1 ARG 36 H 0.29 -0.07 0.12 -0.55 8.46 8.25 1haaA1 ARG 36 HA 0.09 0.11 0.42 -0.75 4.34 4.20 1haaA1 ARG 36 HB2 0.15 -0.21 0.09 -0.04 1.90 1.89 1haaA1 ARG 36 HB3 0.06 0.06 0.00 -0.04 1.80 1.88 1haaA1 ARG 36 HG2 0.45 -0.07 0.06 -0.04 1.67 2.07 1haaA1 ARG 36 HG3 0.07 -0.01 0.01 -0.04 1.67 1.70 1haaA1 ARG 36 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 1haaA1 ARG 36 HD3 0.06 0.06 -0.02 -0.04 3.22 3.28 1haaA1 GLY 37 H 0.08 -0.01 -0.27 -0.55 8.43 7.68 1haaA1 GLY 37 HA2 0.00 0.31 0.46 -0.51 4.01 4.28 1haaA1 GLY 37 HA3 -0.02 -0.13 0.04 -0.51 4.01 3.38 1haaA1 LYS 38 H 0.01 0.20 0.10 -0.55 8.42 8.18 1haaA1 LYS 38 HA 0.03 -0.21 -0.59 -0.75 4.32 2.80 1haaA1 LYS 38 HB2 0.05 0.10 -0.02 -0.04 1.87 1.95 1haaA1 LYS 38 HB3 0.09 -0.03 -0.06 -0.04 1.79 1.75 1haaA1 LYS 38 HG2 0.03 -0.09 0.10 -0.04 1.46 1.46 1haaA1 LYS 38 HG3 0.02 0.11 0.11 -0.04 1.46 1.66 1haaA1 LYS 38 HD2 0.02 0.05 0.02 -0.04 1.69 1.74 1haaA1 LYS 38 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 1haaA1 LYS 38 HE2 0.04 0.04 -0.01 -0.04 2.99 3.02 1haaA1 LYS 38 HE3 0.06 -0.05 -0.01 -0.04 2.99 2.95 1haaA1 VAL 39 H -0.04 0.80 0.25 -0.55 8.24 8.70 1haaA1 VAL 39 HA 0.08 0.07 0.52 -0.75 4.13 4.04 1haaA1 VAL 39 HB 0.63 -0.06 0.02 -0.04 2.12 2.66 1haaA1 VAL 39 HG13 0.19 0.01 -0.01 -0.04 0.97 1.11 1haaA1 VAL 39 HG23 -0.77 0.00 0.15 -0.04 0.95 0.29 1haaA1 VAL 40 H 0.17 0.13 0.19 -0.55 8.24 8.18 1haaA1 VAL 40 HA 0.12 0.43 1.02 -0.75 4.13 4.94 1haaA1 VAL 40 HB 0.33 -0.06 0.14 -0.04 2.12 2.48 1haaA1 VAL 40 HG13 -0.10 -0.00 -0.04 -0.04 0.97 0.79 1haaA1 VAL 40 HG23 -0.12 0.00 -0.06 -0.04 0.95 0.73 1haaA1 GLU 41 H 0.15 0.61 0.31 -0.55 8.60 9.12 1haaA1 GLU 41 HA 0.14 0.20 0.92 -0.75 4.29 4.80 1haaA1 GLU 41 HB2 0.15 0.02 -0.09 -0.04 2.09 2.13 1haaA1 GLU 41 HB3 0.24 -0.11 -0.02 -0.04 1.99 2.06 1haaA1 GLU 41 HG2 0.23 -0.00 -0.07 -0.04 2.34 2.46 1haaA1 GLU 41 HG3 0.16 -0.04 0.11 -0.04 2.34 2.53 1haaA1 LEU 42 H 0.09 0.16 0.19 -0.55 8.37 8.25 1haaA1 LEU 42 HA -0.16 0.39 1.02 -0.75 4.35 4.86 1haaA1 LEU 42 HB2 0.03 -0.07 -0.27 -0.04 1.64 1.29 1haaA1 LEU 42 HB3 -0.03 -0.20 -0.26 -0.04 1.64 1.11 1haaA1 LEU 42 HG 0.02 0.15 0.05 -0.04 1.64 1.82 1haaA1 LEU 42 HD13 0.05 0.00 -0.07 -0.04 0.93 0.86 1haaA1 LEU 42 HD23 0.07 -0.04 -0.23 -0.04 0.89 0.65 1haaA1 GLY 43 H -0.74 0.53 0.44 -0.55 8.43 8.11 1haaA1 GLY 43 HA2 -0.71 0.06 0.44 -0.51 4.01 3.28 1haaA1 GLY 43 HA3 -0.29 -0.05 0.47 -0.51 4.01 3.63 1haaA1 CYS 44 H -0.08 0.08 0.16 -0.55 8.50 8.11 1haaA1 CYS 44 HA -0.06 0.15 0.92 -0.75 4.58 4.84 1haaA1 CYS 44 HB2 -0.05 -0.09 0.01 -0.04 2.97 2.80 1haaA1 CYS 44 HB3 0.00 -0.04 -0.00 -0.04 2.97 2.89 1haaA1 ALA 45 H 0.05 1.07 0.33 -0.55 8.40 9.30 1haaA1 ALA 45 HA 0.08 0.03 0.53 -0.75 4.34 4.22 1haaA1 ALA 45 HB3 0.14 0.04 -0.18 -0.04 1.41 1.37 1haaA1 ALA 46 H 0.03 0.16 0.17 -0.55 8.40 8.21 1haaA1 ALA 46 HA 0.01 -0.17 0.80 -0.75 4.34 4.24 1haaA1 ALA 46 HB3 0.01 0.05 0.16 -0.04 1.41 1.58 1haaA1 THR 47 H 0.01 0.08 0.06 -0.55 8.28 7.88 1haaA1 THR 47 HA 0.01 0.22 0.70 -0.75 4.39 4.56 1haaA1 THR 47 HB -0.00 0.03 -0.08 -0.04 4.32 4.22 1haaA1 THR 47 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.19 1haaA1 CYS 48 H -0.00 0.14 0.04 -0.55 8.50 8.13 1haaA1 CYS 48 HA -0.00 0.21 0.83 -0.75 4.58 4.87 1haaA1 CYS 48 HB2 0.01 -0.04 0.03 -0.04 2.97 2.92 1haaA1 CYS 48 HB3 -0.00 -0.03 0.22 -0.04 2.97 3.11 1haaA1 PRO 49 HA -0.03 -0.00 0.36 -0.51 4.44 4.26 1haaA1 PRO 49 HB2 -0.06 0.01 0.07 -0.04 2.28 2.26 1haaA1 PRO 49 HB3 -0.04 -0.04 0.07 -0.04 2.02 1.96 1haaA1 PRO 49 HG2 -0.09 0.13 -0.02 -0.04 2.03 2.01 1haaA1 PRO 49 HG3 -0.08 -0.02 0.01 -0.04 2.03 1.91 1haaA1 PRO 49 HD2 -0.04 0.12 0.23 -0.04 3.68 3.94 1haaA1 PRO 49 HD3 -0.03 0.16 -0.09 -0.04 3.65 3.65 1haaA1 SER 50 H -0.04 -0.01 0.11 -0.55 8.46 7.98 1haaA1 SER 50 HA -0.03 0.11 0.36 -0.75 4.49 4.18 1haaA1 SER 50 HB2 -0.04 -0.02 0.03 -0.04 3.95 3.88 1haaA1 SER 50 HB3 -0.03 -0.06 0.14 -0.04 3.93 3.94 1haaA1 LYS 51 H -0.04 0.16 0.11 -0.55 8.42 8.10 1haaA1 LYS 51 HA -0.07 0.05 0.49 -0.75 4.32 4.04 1haaA1 LYS 51 HB2 -0.05 0.01 0.12 -0.04 1.87 1.90 1haaA1 LYS 51 HB3 -0.05 0.26 -0.04 -0.04 1.79 1.92 1haaA1 LYS 51 HG2 -0.03 -0.07 -0.11 -0.04 1.46 1.21 1haaA1 LYS 51 HG3 -0.03 -0.01 -0.13 -0.04 1.46 1.25 1haaA1 LYS 51 HD2 -0.02 -0.11 -0.03 -0.04 1.69 1.49 1haaA1 LYS 51 HD3 -0.02 0.13 -0.04 -0.04 1.68 1.72 1haaA1 LYS 51 HE2 -0.02 -0.05 -0.06 -0.04 2.99 2.82 1haaA1 LYS 51 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.87 1haaA1 LYS 52 H -0.06 0.28 0.10 -0.55 8.42 8.19 1haaA1 LYS 52 HA -0.04 0.15 0.59 -0.75 4.32 4.26 1haaA1 LYS 52 HB2 -0.00 -0.10 0.06 -0.04 1.87 1.78 1haaA1 LYS 52 HB3 -0.00 -0.01 0.10 -0.04 1.79 1.84 1haaA1 LYS 52 HG2 -0.02 0.02 0.01 -0.04 1.46 1.44 1haaA1 LYS 52 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.35 1haaA1 LYS 52 HD2 -0.07 0.04 0.06 -0.04 1.69 1.68 1haaA1 LYS 52 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1haaA1 LYS 52 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.89 1haaA1 LYS 52 HE3 -0.06 0.01 0.00 -0.04 2.99 2.90 1haaA1 PRO 53 HA -0.07 0.10 0.30 -0.51 4.44 4.26 1haaA1 PRO 53 HB2 -0.45 -0.02 -0.00 -0.04 2.28 1.77 1haaA1 PRO 53 HB3 -0.19 0.05 0.09 -0.04 2.02 1.93 1haaA1 PRO 53 HG2 -0.16 0.02 0.09 -0.04 2.03 1.94 1haaA1 PRO 53 HG3 -0.10 0.08 0.10 -0.04 2.03 2.07 1haaA1 PRO 53 HD2 -0.08 0.04 0.19 -0.04 3.68 3.79 1haaA1 PRO 53 HD3 -0.06 0.19 0.24 -0.04 3.65 3.97 1haaA1 TYR 54 H -0.01 -0.06 -0.55 -0.55 8.29 7.12 1haaA1 TYR 54 HA 0.11 0.16 0.73 -0.75 4.56 4.81 1haaA1 TYR 54 HB2 0.10 -0.10 0.11 -0.04 3.06 3.14 1haaA1 TYR 54 HB3 0.26 0.03 0.01 -0.04 2.98 3.23 1haaA1 TYR 54 HD2 0.09 0.03 0.00 -0.04 7.15 7.23 1haaA1 TYR 54 HE2 0.05 0.01 -0.02 -0.04 6.85 6.85 1haaA1 GLU 55 H 0.16 -0.02 -0.00 -0.55 8.60 8.19 1haaA1 GLU 55 HA -0.16 0.15 0.47 -0.75 4.29 4.00 1haaA1 GLU 55 HB2 -0.20 -0.10 0.18 -0.04 2.09 1.94 1haaA1 GLU 55 HB3 -0.44 0.04 0.08 -0.04 1.99 1.63 1haaA1 GLU 55 HG2 -2.05 0.07 -0.05 -0.04 2.34 0.26 1haaA1 GLU 55 HG3 -0.40 -0.07 -0.01 -0.04 2.34 1.83 1haaA1 GLU 56 H 0.03 0.58 0.37 -0.55 8.60 9.04 1haaA1 GLU 56 HA -0.05 0.07 0.78 -0.75 4.29 4.34 1haaA1 GLU 56 HB2 0.04 0.12 0.11 -0.04 2.09 2.32 1haaA1 GLU 56 HB3 0.01 -0.05 -0.06 -0.04 1.99 1.85 1haaA1 GLU 56 HG2 -0.02 -0.08 -0.23 -0.04 2.34 1.98 1haaA1 GLU 56 HG3 0.01 0.18 -0.30 -0.04 2.34 2.19 1haaA1 VAL 57 H -0.04 0.24 0.12 -0.55 8.24 8.01 1haaA1 VAL 57 HA 0.01 0.26 0.84 -0.75 4.13 4.49 1haaA1 VAL 57 HB -0.05 0.00 -0.22 -0.04 2.12 1.81 1haaA1 VAL 57 HG13 -0.14 -0.01 -0.32 -0.04 0.97 0.46 1haaA1 VAL 57 HG23 -0.13 0.02 -0.07 -0.04 0.95 0.72 1haaA1 THR 58 H 0.06 0.72 0.22 -0.55 8.28 8.74 1haaA1 THR 58 HA 0.03 0.11 0.81 -0.75 4.39 4.58 1haaA1 THR 58 HB 0.03 0.03 -0.03 -0.04 4.32 4.31 1haaA1 THR 58 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 1haaA1 CYS 59 H 0.03 0.19 0.20 -0.55 8.50 8.38 1haaA1 CYS 59 HA 0.08 0.37 1.02 -0.75 4.58 5.30 1haaA1 CYS 59 HB2 0.03 -0.08 -0.05 -0.04 2.97 2.83 1haaA1 CYS 59 HB3 0.06 0.11 -0.03 -0.04 2.97 3.07 1haaA1 CYS 60 H 0.03 0.43 0.26 -0.55 8.50 8.68 1haaA1 CYS 60 HA 0.02 0.20 0.88 -0.75 4.58 4.93 1haaA1 CYS 60 HB2 0.01 -0.07 0.01 -0.04 2.97 2.89 1haaA1 CYS 60 HB3 0.02 0.10 -0.08 -0.04 2.97 2.97 1haaA1 SER 61 H 0.01 0.18 0.07 -0.55 8.46 8.17 1haaA1 SER 61 HA 0.00 0.25 0.96 -0.75 4.49 4.94 1haaA1 SER 61 HB2 0.00 0.04 0.13 -0.04 3.95 4.09 1haaA1 SER 61 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.88 1haaA1 THR 62 H -0.01 0.22 -0.16 -0.55 8.28 7.79 1haaA1 THR 62 HA -0.01 0.14 0.65 -0.75 4.39 4.41 1haaA1 THR 62 HB 0.00 -0.00 -0.08 -0.04 4.32 4.20 1haaA1 THR 62 HG23 -0.00 0.04 0.07 -0.04 1.22 1.29 1haaA1 ASP 63 H -0.02 0.11 0.15 -0.55 8.40 8.09 1haaA1 ASP 63 HA -0.07 0.25 0.63 -0.75 4.63 4.68 1haaA1 ASP 63 HB2 -0.03 -0.01 0.17 -0.04 2.71 2.80 1haaA1 ASP 63 HB3 -0.02 0.02 0.02 -0.04 2.70 2.68 1haaA1 LYS 64 H -0.21 0.59 0.27 -0.55 8.42 8.52 1haaA1 LYS 64 HA -0.86 -0.08 0.26 -0.75 4.32 2.89 1haaA1 LYS 64 HB2 0.32 0.03 0.15 -0.04 1.87 2.33 1haaA1 LYS 64 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.75 1haaA1 LYS 64 HG2 -0.02 -0.17 -0.59 -0.04 1.46 0.64 1haaA1 LYS 64 HG3 0.04 0.17 -0.33 -0.04 1.46 1.30 1haaA1 LYS 64 HD2 0.05 -0.01 -0.09 -0.04 1.69 1.60 1haaA1 LYS 64 HD3 0.03 -0.01 -0.10 -0.04 1.68 1.56 1haaA1 LYS 64 HE2 0.09 0.04 -0.04 -0.04 2.99 3.04 1haaA1 LYS 64 HE3 0.12 -0.01 -0.04 -0.04 2.99 3.02 1haaA1 CYS 65 H -0.07 0.13 -0.50 -0.55 8.50 7.51 1haaA1 CYS 65 HA 0.05 0.18 0.60 -0.75 4.58 4.66 1haaA1 CYS 65 HB2 0.02 -0.04 0.01 -0.04 2.97 2.92 1haaA1 CYS 65 HB3 -0.00 0.02 -0.26 -0.04 2.97 2.69 1haaA1 ASN 66 H 0.07 -0.09 -0.22 -0.55 8.53 7.75 1haaA1 ASN 66 HA 0.07 0.30 0.80 -0.75 4.76 5.18 1haaA1 ASN 66 HB2 0.02 0.15 -0.06 -0.04 2.88 2.95 1haaA1 ASN 66 HB3 0.01 -0.05 -0.17 -0.04 2.79 2.54 1haaA1 ASN 66 HD21 -0.10 0.20 0.31 -0.04 7.03 7.41 1haaA1 ASN 66 HD22 -0.08 0.22 0.33 -0.04 7.74 8.16 1haaA1 PRO 67 HA -0.14 0.01 0.44 -0.51 4.44 4.24 1haaA1 PRO 67 HB2 -0.06 0.08 -0.09 -0.04 2.28 2.17 1haaA1 PRO 67 HB3 -0.17 -0.01 -0.05 -0.04 2.02 1.75 1haaA1 PRO 67 HG2 0.02 0.06 -0.15 -0.04 2.03 1.92 1haaA1 PRO 67 HG3 0.05 0.08 -0.08 -0.04 2.03 2.03 1haaA1 PRO 67 HD2 0.06 0.22 -0.17 -0.04 3.68 3.76 1haaA1 PRO 67 HD3 0.14 0.01 -0.82 -0.04 3.65 2.94 1haaA1 HIS 68 H 0.03 0.05 0.07 -0.55 8.41 8.02 1haaA1 HIS 68 HA 0.01 0.16 0.34 -0.75 4.63 4.39 1haaA1 HIS 68 HB2 -0.03 0.03 0.10 -0.04 3.26 3.31 1haaA1 HIS 68 HB3 -0.02 -0.10 0.02 -0.04 3.20 3.05 1haaA1 HIS 68 HD2 0.02 0.05 -0.04 -0.04 6.97 6.95 1haaA1 HIS 68 HE1 0.02 0.06 -0.04 -0.04 7.75 7.74 1haaA1 PRO 69 HA -0.04 0.12 0.35 -0.51 4.44 4.36 1haaA1 PRO 69 HB2 -0.12 0.02 -0.03 -0.04 2.28 2.10 1haaA1 PRO 69 HB3 -0.06 0.02 0.09 -0.04 2.02 2.03 1haaA1 PRO 69 HG2 -0.18 0.04 0.03 -0.04 2.03 1.88 1haaA1 PRO 69 HG3 -0.09 0.09 0.06 -0.04 2.03 2.04 1haaA1 PRO 69 HD2 -1.03 0.05 0.16 -0.04 3.68 2.81 1haaA1 PRO 69 HD3 -0.24 0.22 0.18 -0.04 3.65 3.76 1haaA1 LYS 70 H 0.04 0.03 -0.49 -0.55 8.42 7.44 1haaA1 LYS 70 HA 0.06 0.25 0.80 -0.75 4.32 4.68 1haaA1 LYS 70 HB2 0.18 -0.03 -0.02 -0.04 1.87 1.95 1haaA1 LYS 70 HB3 0.13 -0.02 0.12 -0.04 1.79 1.98 1haaA1 LYS 70 HG2 0.03 0.08 -0.13 -0.04 1.46 1.40 1haaA1 LYS 70 HG3 0.05 0.00 -0.04 -0.04 1.46 1.44 1haaA1 LYS 70 HD2 0.05 -0.04 0.03 -0.04 1.69 1.69 1haaA1 LYS 70 HD3 0.04 0.04 0.03 -0.04 1.68 1.75 1haaA1 LYS 70 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1haaA1 LYS 70 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1haaA1 GLN 71 H 0.12 0.52 -0.38 -0.55 8.47 8.20 1haaA1 GLN 71 HA 0.03 -0.02 0.44 -0.75 4.36 4.05 1haaA1 GLN 71 HB2 0.07 0.25 0.11 -0.04 2.15 2.54 1haaA1 GLN 71 HB3 -0.01 0.07 -0.14 -0.04 2.02 1.90 1haaA1 GLN 71 HG2 -0.03 -0.01 0.05 -0.04 2.40 2.38 1haaA1 GLN 71 HG3 -0.00 -0.23 0.08 -0.04 2.39 2.20 1haaA1 GLN 71 HE21 -0.16 -0.08 -0.02 -0.04 6.97 6.67 1haaA1 GLN 71 HE22 -0.10 0.02 -0.02 -0.04 7.69 7.55 1haaA1 ARG 72 H -0.01 0.03 0.16 -0.55 8.46 8.08 1haaA1 ARG 72 HA 0.00 0.12 0.45 -0.75 4.34 4.16 1haaA1 ARG 72 HB2 -0.01 -0.04 0.16 -0.04 1.90 1.97 1haaA1 ARG 72 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.79 1haaA1 ARG 72 HG2 -0.00 0.02 0.08 -0.04 1.67 1.73 1haaA1 ARG 72 HG3 -0.01 -0.07 0.04 -0.04 1.67 1.59 1haaA1 ARG 72 HD2 -0.01 0.06 -0.14 -0.04 3.22 3.08 1haaA1 ARG 72 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 1haaA1 PRO 73 HA -0.00 0.07 0.39 -0.51 4.44 4.39 1haaA1 PRO 73 HB2 0.00 -0.01 -0.00 -0.04 2.28 2.23 1haaA1 PRO 73 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 1haaA1 PRO 73 HG2 0.00 -0.01 0.01 -0.04 2.03 1.99 1haaA1 PRO 73 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 1haaA1 PRO 73 HD2 0.00 0.03 0.21 -0.04 3.68 3.87 1haaA1 PRO 73 HD3 0.01 0.27 0.21 -0.04 3.65 4.10 1haaA1 GLY 74 H 0.00 0.14 0.05 -0.55 8.43 8.07 1haaA1 GLY 74 HA2 -0.00 0.24 0.60 -0.51 4.01 4.34 1haaA1 GLY 74 HA3 0.00 0.03 0.13 -0.51 4.01 3.66