============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 7 0.900 13.074 23.844 31.229 -99.200 -91.000 HIS 23 0.900 -17.228 15.518 58.772 -99.200 -91.000 TYR 31 0.840 -0.773 26.084 56.516 -99.200 -91.000 TRP 50 1.040 -8.849 13.920 51.136 -99.200 -91.000 TRP6 50 1.020 -9.509 16.101 50.552 -99.200 -91.000 TRP 54 1.040 -10.203 16.559 56.051 -99.200 -91.000 TRP6 54 1.020 -9.367 18.341 54.728 -99.200 -91.000 HIS 65 0.900 -8.757 10.940 30.458 -99.200 -91.000 PHE 98 1.000 -18.682 19.955 47.788 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1baiA1 LEU 1 HA 0.01 -0.10 0.13 -0.75 4.35 3.64 1baiA1 LEU 1 HB2 0.01 0.03 -0.03 -0.04 1.64 1.61 1baiA1 LEU 1 HB3 0.01 0.01 -0.16 -0.04 1.64 1.46 1baiA1 LEU 1 HG 0.01 -0.04 -0.12 -0.04 1.64 1.45 1baiA1 LEU 1 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.88 1baiA1 LEU 1 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 1baiA1 ALA 2 H 0.01 0.28 -0.02 -0.55 8.40 8.12 1baiA1 ALA 2 HA 0.01 0.07 0.46 -0.75 4.34 4.12 1baiA1 ALA 2 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 1baiA1 MET 3 H 0.01 0.22 -0.01 -0.55 8.47 8.14 1baiA1 MET 3 HA 0.01 0.05 0.52 -0.75 4.52 4.35 1baiA1 MET 3 HB2 0.01 0.04 -0.15 -0.04 2.15 2.01 1baiA1 MET 3 HB3 0.01 -0.01 0.06 -0.04 2.03 2.05 1baiA1 MET 3 HG2 0.01 0.09 -0.20 -0.04 2.63 2.50 1baiA1 MET 3 HG3 0.01 0.00 0.03 -0.04 2.56 2.56 1baiA1 MET 3 HE3 0.01 0.01 -0.07 -0.04 2.10 2.01 1baiA1 THR 4 H 0.01 0.11 0.05 -0.55 8.28 7.90 1baiA1 THR 4 HA 0.01 0.03 0.40 -0.75 4.39 4.07 1baiA1 THR 4 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 1baiA1 THR 4 HG23 0.01 0.06 -0.06 -0.04 1.22 1.18 1baiA1 MET 5 H 0.01 0.09 0.19 -0.55 8.47 8.22 1baiA1 MET 5 HA 0.02 0.14 0.65 -0.75 4.52 4.57 1baiA1 MET 5 HB2 0.02 -0.04 0.18 -0.04 2.15 2.27 1baiA1 MET 5 HB3 0.02 0.01 0.01 -0.04 2.03 2.03 1baiA1 MET 5 HG2 0.01 0.02 0.09 -0.04 2.63 2.72 1baiA1 MET 5 HG3 0.01 -0.03 0.04 -0.04 2.56 2.54 1baiA1 MET 5 HE3 0.01 0.02 -0.12 -0.04 2.10 1.97 1baiA1 GLU 6 H 0.03 0.39 0.22 -0.55 8.60 8.70 1baiA1 GLU 6 HA 0.04 0.13 0.85 -0.75 4.29 4.56 1baiA1 GLU 6 HB2 0.02 0.16 0.05 -0.04 2.09 2.28 1baiA1 GLU 6 HB3 0.01 -0.33 0.04 -0.04 1.99 1.68 1baiA1 GLU 6 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1baiA1 GLU 6 HG3 0.02 -0.08 0.10 -0.04 2.34 2.34 1baiA1 HIS 7 H 0.12 0.18 0.10 -0.55 8.41 8.26 1baiA1 HIS 7 HA 0.00 0.11 0.34 -0.75 4.63 4.33 1baiA1 HIS 7 HB2 0.00 0.02 0.08 -0.04 3.26 3.33 1baiA1 HIS 7 HB3 0.00 -0.04 0.10 -0.04 3.20 3.22 1baiA1 HIS 7 HD2 0.00 -0.01 -0.04 -0.04 6.97 6.88 1baiA1 HIS 7 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 1baiA1 LYS 8 H -0.01 -0.05 -0.20 -0.55 8.42 7.61 1baiA1 LYS 8 HA -0.24 0.17 0.59 -0.75 4.32 4.09 1baiA1 LYS 8 HB2 -0.07 0.04 -0.03 -0.04 1.87 1.77 1baiA1 LYS 8 HB3 -0.12 0.01 0.05 -0.04 1.79 1.68 1baiA1 LYS 8 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1baiA1 LYS 8 HG3 -0.03 0.04 0.00 -0.04 1.46 1.44 1baiA1 LYS 8 HD2 -0.03 0.04 0.02 -0.04 1.69 1.68 1baiA1 LYS 8 HD3 0.02 -0.17 0.09 -0.04 1.68 1.58 1baiA1 LYS 8 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 1baiA1 LYS 8 HE3 0.03 0.01 0.03 -0.04 2.99 3.01 1baiA1 ASP 9 H -0.01 0.00 -0.21 -0.55 8.40 7.63 1baiA1 ASP 9 HA -0.02 0.16 1.02 -0.75 4.63 5.03 1baiA1 ASP 9 HB2 -0.01 0.04 0.08 -0.04 2.71 2.79 1baiA1 ASP 9 HB3 -0.01 -0.07 -0.03 -0.04 2.70 2.56 1baiA1 ARG 10 H -0.01 0.12 0.15 -0.55 8.46 8.17 1baiA1 ARG 10 HA 0.01 0.19 0.59 -0.75 4.34 4.38 1baiA1 ARG 10 HB2 0.01 -0.07 -0.02 -0.04 1.90 1.78 1baiA1 ARG 10 HB3 0.01 -0.00 -0.05 -0.04 1.80 1.72 1baiA1 ARG 10 HG2 0.00 0.09 -0.03 -0.04 1.67 1.69 1baiA1 ARG 10 HG3 -0.00 0.00 0.06 -0.04 1.67 1.69 1baiA1 ARG 10 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.09 1baiA1 ARG 10 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1baiA1 PRO 11 HA 0.01 0.13 0.32 -0.51 4.44 4.39 1baiA1 PRO 11 HB2 0.01 0.00 0.24 -0.04 2.28 2.50 1baiA1 PRO 11 HB3 0.02 0.07 0.14 -0.04 2.02 2.21 1baiA1 PRO 11 HG2 0.01 -0.16 0.14 -0.04 2.03 1.98 1baiA1 PRO 11 HG3 0.02 0.08 0.15 -0.04 2.03 2.23 1baiA1 PRO 11 HD2 0.02 0.03 0.14 -0.04 3.68 3.82 1baiA1 PRO 11 HD3 0.02 0.19 0.25 -0.04 3.65 4.07 1baiA1 LEU 12 H 0.01 0.61 0.49 -0.55 8.37 8.93 1baiA1 LEU 12 HA 0.02 0.08 0.60 -0.75 4.35 4.29 1baiA1 LEU 12 HB2 0.01 0.07 0.02 -0.04 1.64 1.70 1baiA1 LEU 12 HB3 0.01 0.01 0.06 -0.04 1.64 1.68 1baiA1 LEU 12 HG 0.02 -0.03 -0.10 -0.04 1.64 1.49 1baiA1 LEU 12 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1baiA1 LEU 12 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1baiA1 VAL 13 H 0.02 0.48 0.27 -0.55 8.24 8.46 1baiA1 VAL 13 HA 0.02 0.22 0.99 -0.75 4.13 4.61 1baiA1 VAL 13 HB 0.03 0.11 0.06 -0.04 2.12 2.27 1baiA1 VAL 13 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.75 1baiA1 VAL 13 HG23 0.03 0.03 -0.11 -0.04 0.95 0.86 1baiA1 ARG 14 H 0.04 0.31 0.21 -0.55 8.46 8.47 1baiA1 ARG 14 HA 0.07 0.19 0.88 -0.75 4.34 4.72 1baiA1 ARG 14 HB2 0.05 -0.00 0.13 -0.04 1.90 2.04 1baiA1 ARG 14 HB3 0.08 0.00 0.12 -0.04 1.80 1.96 1baiA1 ARG 14 HG2 0.09 0.05 0.11 -0.04 1.67 1.88 1baiA1 ARG 14 HG3 0.06 -0.01 0.02 -0.04 1.67 1.70 1baiA1 ARG 14 HD2 0.23 -0.01 -0.08 -0.04 3.22 3.33 1baiA1 ARG 14 HD3 0.26 0.02 -0.10 -0.04 3.22 3.36 1baiA1 VAL 15 H 0.08 0.42 0.17 -0.55 8.24 8.35 1baiA1 VAL 15 HA 0.02 0.28 0.99 -0.75 4.13 4.67 1baiA1 VAL 15 HB 0.03 -0.09 -0.15 -0.04 2.12 1.87 1baiA1 VAL 15 HG13 0.02 -0.01 -0.33 -0.04 0.97 0.61 1baiA1 VAL 15 HG23 0.03 0.01 -0.41 -0.04 0.95 0.54 1baiA1 ILE 16 H -0.07 0.69 0.29 -0.55 8.25 8.60 1baiA1 ILE 16 HA -0.45 0.21 1.21 -0.75 4.18 4.40 1baiA1 ILE 16 HB -1.50 0.08 0.14 -0.04 1.89 0.58 1baiA1 ILE 16 HG12 -0.16 -0.08 -0.19 -0.04 1.49 1.03 1baiA1 ILE 16 HG13 -0.31 0.15 -0.14 -0.04 1.21 0.86 1baiA1 ILE 16 HG23 -0.09 0.01 -0.00 -0.04 0.93 0.81 1baiA1 ILE 16 HD13 -0.10 -0.02 -0.05 -0.04 0.88 0.66 1baiA1 LEU 17 H -0.12 0.16 0.08 -0.55 8.37 7.95 1baiA1 LEU 17 HA 0.04 0.34 0.92 -0.75 4.35 4.90 1baiA1 LEU 17 HB2 0.27 -0.03 -0.02 -0.04 1.64 1.81 1baiA1 LEU 17 HB3 0.29 -0.01 0.01 -0.04 1.64 1.89 1baiA1 LEU 17 HG 0.02 -0.01 -0.15 -0.04 1.64 1.46 1baiA1 LEU 17 HD13 0.17 0.01 -0.10 -0.04 0.93 0.97 1baiA1 LEU 17 HD23 0.10 0.01 -0.30 -0.04 0.89 0.66 1baiA1 THR 18 H 0.02 0.17 0.22 -0.55 8.28 8.15 1baiA1 THR 18 HA 0.04 0.47 1.10 -0.75 4.39 5.25 1baiA1 THR 18 HB -0.05 -0.06 0.12 -0.04 4.32 4.29 1baiA1 THR 18 HG23 -0.06 -0.01 -0.26 -0.04 1.22 0.86 1baiA1 ASN 19 H -0.31 0.63 0.34 -0.55 8.53 8.64 1baiA1 ASN 19 HD21 -0.53 0.01 0.01 -0.04 7.03 6.48 1baiA1 ASN 19 HD22 -2.52 -0.00 0.03 -0.04 7.74 5.20 1baiA1 ASN 19 HA -0.76 0.03 0.47 -0.75 4.76 3.74 1baiA1 ASN 19 HB2 -2.41 0.01 0.17 -0.04 2.88 0.61 1baiA1 ASN 19 HB3 -0.63 0.03 0.21 -0.04 2.79 2.36 1baiA1 THR 20 H -0.31 0.42 0.32 -0.55 8.28 8.16 1baiA1 THR 20 HA -0.13 0.19 0.64 -0.75 4.39 4.33 1baiA1 THR 20 HB -0.08 -0.05 0.16 -0.04 4.32 4.31 1baiA1 THR 20 HG23 -0.10 0.04 -0.08 -0.04 1.22 1.04 1baiA1 GLY 21 H -0.21 0.06 -0.31 -0.55 8.43 7.42 1baiA1 GLY 21 HA2 -0.09 -0.01 0.32 -0.51 4.01 3.71 1baiA1 GLY 21 HA3 -0.08 0.03 0.19 -0.51 4.01 3.65 1baiA1 SER 22 H -0.02 0.10 0.14 -0.55 8.46 8.13 1baiA1 SER 22 HA 0.01 0.05 0.47 -0.75 4.49 4.27 1baiA1 SER 22 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 1baiA1 SER 22 HB3 -0.00 0.02 0.15 -0.04 3.93 4.05 1baiA1 HIS 23 H 0.05 0.45 0.24 -0.55 8.41 8.61 1baiA1 HIS 23 HA -0.02 -0.04 0.18 -0.75 4.63 3.99 1baiA1 HIS 23 HB2 -0.02 -0.06 0.16 -0.04 3.26 3.31 1baiA1 HIS 23 HB3 -0.03 0.39 0.64 -0.04 3.20 4.16 1baiA1 HIS 23 HD2 -0.00 -0.06 0.01 -0.04 6.97 6.88 1baiA1 HIS 23 HE1 -0.21 -0.13 -0.09 -0.04 7.75 7.27 1baiA1 PRO 24 HA -0.18 0.10 0.67 -0.51 4.44 4.51 1baiA1 PRO 24 HB2 -0.09 0.04 -0.04 -0.04 2.28 2.14 1baiA1 PRO 24 HB3 -0.08 0.01 0.10 -0.04 2.02 2.01 1baiA1 PRO 24 HG2 -0.11 0.04 0.05 -0.04 2.03 1.97 1baiA1 PRO 24 HG3 -0.05 0.02 0.05 -0.04 2.03 2.00 1baiA1 PRO 24 HD2 -0.03 0.10 0.20 -0.04 3.68 3.91 1baiA1 PRO 24 HD3 -0.05 0.10 0.11 -0.04 3.65 3.77 1baiA1 VAL 25 H -0.12 0.39 0.21 -0.55 8.24 8.17 1baiA1 VAL 25 HA -0.05 0.12 0.47 -0.75 4.13 3.91 1baiA1 VAL 25 HB 0.25 -0.10 -0.00 -0.04 2.12 2.22 1baiA1 VAL 25 HG13 -0.24 0.06 -0.26 -0.04 0.97 0.49 1baiA1 VAL 25 HG23 -0.01 -0.01 -0.26 -0.04 0.95 0.63 1baiA1 LYS 26 H 0.02 0.13 0.05 -0.55 8.42 8.07 1baiA1 LYS 26 HA -0.01 0.12 0.61 -0.75 4.32 4.29 1baiA1 LYS 26 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.89 1baiA1 LYS 26 HB3 -0.01 0.04 0.01 -0.04 1.79 1.78 1baiA1 LYS 26 HG2 -0.01 0.03 0.02 -0.04 1.46 1.46 1baiA1 LYS 26 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.42 1baiA1 LYS 26 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1baiA1 LYS 26 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 1baiA1 LYS 26 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1baiA1 LYS 26 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1baiA1 GLN 27 H 0.08 0.13 -0.17 -0.55 8.47 7.97 1baiA1 GLN 27 HE21 0.01 -0.05 0.03 -0.04 6.97 6.92 1baiA1 GLN 27 HE22 0.04 0.22 0.10 -0.04 7.69 8.01 1baiA1 GLN 27 HA 0.04 0.14 0.77 -0.75 4.36 4.55 1baiA1 GLN 27 HB2 -0.01 -0.02 -0.17 -0.04 2.15 1.91 1baiA1 GLN 27 HB3 -0.02 -0.03 0.04 -0.04 2.02 1.97 1baiA1 GLN 27 HG2 0.03 0.13 -0.15 -0.04 2.40 2.37 1baiA1 GLN 27 HG3 0.03 -0.01 0.07 -0.04 2.39 2.44 1baiA1 ARG 28 H 0.05 0.18 0.11 -0.55 8.46 8.25 1baiA1 ARG 28 HA 0.10 0.10 0.62 -0.75 4.34 4.41 1baiA1 ARG 28 HB2 0.01 -0.03 0.04 -0.04 1.90 1.88 1baiA1 ARG 28 HB3 -0.04 0.07 0.06 -0.04 1.80 1.85 1baiA1 ARG 28 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.62 1baiA1 ARG 28 HG3 -0.03 0.01 0.03 -0.04 1.67 1.63 1baiA1 ARG 28 HD2 -0.06 -0.08 -0.00 -0.04 3.22 3.03 1baiA1 ARG 28 HD3 -0.06 -0.03 -0.00 -0.04 3.22 3.08 1baiA1 SER 29 H 0.08 0.05 -0.01 -0.55 8.46 8.03 1baiA1 SER 29 HA 0.11 0.39 1.16 -0.75 4.49 5.40 1baiA1 SER 29 HB2 0.05 -0.09 0.12 -0.04 3.95 3.99 1baiA1 SER 29 HB3 -0.02 0.11 0.02 -0.04 3.93 4.00 1baiA1 VAL 30 H 0.02 0.44 0.24 -0.55 8.24 8.39 1baiA1 VAL 30 HA 0.05 0.20 0.89 -0.75 4.13 4.51 1baiA1 VAL 30 HB -0.10 -0.01 0.19 -0.04 2.12 2.16 1baiA1 VAL 30 HG13 -0.27 0.01 -0.17 -0.04 0.97 0.51 1baiA1 VAL 30 HG23 -0.14 0.02 -0.05 -0.04 0.95 0.74 1baiA1 TYR 31 H 0.09 0.27 0.23 -0.55 8.29 8.32 1baiA1 TYR 31 HA 0.01 0.23 0.83 -0.75 4.56 4.87 1baiA1 TYR 31 HB2 -0.01 -0.06 0.04 -0.04 3.06 2.99 1baiA1 TYR 31 HB3 -0.00 0.02 0.02 -0.04 2.98 2.98 1baiA1 TYR 31 HD2 0.00 -0.06 -0.20 -0.04 7.15 6.85 1baiA1 TYR 31 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.72 1baiA1 ILE 32 H 0.10 0.52 0.34 -0.55 8.25 8.66 1baiA1 ILE 32 HA 0.06 0.17 0.86 -0.75 4.18 4.51 1baiA1 ILE 32 HB 0.04 -0.03 0.18 -0.04 1.89 2.04 1baiA1 ILE 32 HG12 0.02 0.03 -0.11 -0.04 1.49 1.38 1baiA1 ILE 32 HG13 0.04 -0.03 -0.19 -0.04 1.21 0.98 1baiA1 ILE 32 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.66 1baiA1 ILE 32 HD13 0.07 -0.01 -0.16 -0.04 0.88 0.74 1baiA1 THR 33 H 0.04 0.32 0.29 -0.55 8.28 8.38 1baiA1 THR 33 HA 0.04 0.32 0.88 -0.75 4.39 4.88 1baiA1 THR 33 HB 0.03 -0.05 0.10 -0.04 4.32 4.35 1baiA1 THR 33 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 1baiA1 ALA 34 H 0.03 0.66 0.29 -0.55 8.40 8.84 1baiA1 ALA 34 HA 0.03 0.20 0.65 -0.75 4.34 4.46 1baiA1 ALA 34 HB3 0.03 -0.01 -0.22 -0.04 1.41 1.18 1baiA1 LEU 35 H 0.02 0.47 0.26 -0.55 8.37 8.58 1baiA1 LEU 35 HA 0.02 0.19 0.51 -0.75 4.35 4.31 1baiA1 LEU 35 HB2 0.01 -0.01 0.03 -0.04 1.64 1.64 1baiA1 LEU 35 HB3 0.01 -0.04 0.10 -0.04 1.64 1.67 1baiA1 LEU 35 HG 0.01 0.01 -0.36 -0.04 1.64 1.25 1baiA1 LEU 35 HD13 0.01 0.03 -0.18 -0.04 0.93 0.75 1baiA1 LEU 35 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1baiA1 LEU 36 H 0.01 0.68 0.28 -0.55 8.37 8.80 1baiA1 LEU 36 HA 0.01 0.10 0.82 -0.75 4.35 4.53 1baiA1 LEU 36 HB2 0.01 -0.00 0.28 -0.04 1.64 1.89 1baiA1 LEU 36 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 1baiA1 LEU 36 HG 0.02 -0.01 -0.14 -0.04 1.64 1.47 1baiA1 LEU 36 HD13 0.02 0.06 -0.06 -0.04 0.93 0.91 1baiA1 LEU 36 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1baiA1 ASP 37 H 0.01 0.56 0.19 -0.55 8.40 8.61 1baiA1 ASP 37 HA 0.01 0.11 0.76 -0.75 4.63 4.76 1baiA1 ASP 37 HB2 0.00 0.01 -0.10 -0.04 2.71 2.59 1baiA1 ASP 37 HB3 -0.00 0.01 0.06 -0.04 2.70 2.73 1baiA1 THR 38 H 0.00 0.27 0.20 -0.55 8.28 8.21 1baiA1 THR 38 HA 0.00 0.13 0.17 -0.75 4.39 3.93 1baiA1 THR 38 HB 0.00 0.03 0.04 -0.04 4.32 4.36 1baiA1 THR 38 HG23 0.01 0.03 -0.03 -0.04 1.22 1.18 1baiA1 GLY 39 H -0.00 0.08 -0.18 -0.55 8.43 7.78 1baiA1 GLY 39 HA2 -0.01 0.18 0.64 -0.51 4.01 4.31 1baiA1 GLY 39 HA3 -0.01 0.00 0.29 -0.51 4.01 3.79 1baiA1 ALA 40 H -0.01 0.33 -0.73 -0.55 8.40 7.44 1baiA1 ALA 40 HA -0.03 0.12 0.89 -0.75 4.34 4.58 1baiA1 ALA 40 HB3 -0.01 0.11 0.07 -0.04 1.41 1.53 1baiA1 ASP 41 H -0.03 0.26 0.07 -0.55 8.40 8.15 1baiA1 ASP 41 HA -0.01 0.08 0.45 -0.75 4.63 4.39 1baiA1 ASP 41 HB2 -0.04 -0.04 0.18 -0.04 2.71 2.77 1baiA1 ASP 41 HB3 -0.02 0.03 0.03 -0.04 2.70 2.70 1baiA1 ASP 42 H -0.03 0.08 -0.12 -0.55 8.40 7.79 1baiA1 ASP 42 HA -0.01 0.13 0.63 -0.75 4.63 4.63 1baiA1 ASP 42 HB2 -0.03 0.00 -0.10 -0.04 2.71 2.54 1baiA1 ASP 42 HB3 -0.02 0.09 -0.01 -0.04 2.70 2.72 1baiA1 THR 43 H -0.00 0.22 0.18 -0.55 8.28 8.13 1baiA1 THR 43 HA 0.00 0.13 0.73 -0.75 4.39 4.50 1baiA1 THR 43 HB 0.02 0.03 0.19 -0.04 4.32 4.52 1baiA1 THR 43 HG23 0.03 0.05 -0.04 -0.04 1.22 1.22 1baiA1 VAL 44 H -0.00 0.51 0.27 -0.55 8.24 8.47 1baiA1 VAL 44 HA -0.06 0.31 0.91 -0.75 4.13 4.54 1baiA1 VAL 44 HB -0.04 -0.04 -0.26 -0.04 2.12 1.74 1baiA1 VAL 44 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 1baiA1 VAL 44 HG23 -0.07 -0.01 -0.28 -0.04 0.95 0.55 1baiA1 ILE 45 H -0.08 0.64 0.29 -0.55 8.25 8.55 1baiA1 ILE 45 HA 0.05 -0.00 0.76 -0.75 4.18 4.23 1baiA1 ILE 45 HB 0.02 0.04 0.11 -0.04 1.89 2.02 1baiA1 ILE 45 HG12 0.06 -0.00 -0.00 -0.04 1.49 1.50 1baiA1 ILE 45 HG13 0.39 0.03 -0.05 -0.04 1.21 1.54 1baiA1 ILE 45 HG23 0.26 0.05 -0.15 -0.04 0.93 1.04 1baiA1 ILE 45 HD13 0.15 -0.00 -0.13 -0.04 0.88 0.86 1baiA1 SER 46 H 0.03 0.09 0.08 -0.55 8.46 8.12 1baiA1 SER 46 HA -0.01 0.15 0.52 -0.75 4.49 4.40 1baiA1 SER 46 HB2 0.01 0.14 0.08 -0.04 3.95 4.14 1baiA1 SER 46 HB3 0.02 0.06 -0.17 -0.04 3.93 3.80 1baiA1 GLU 47 H 0.00 0.38 0.27 -0.55 8.60 8.70 1baiA1 GLU 47 HA 0.08 0.15 0.34 -0.75 4.29 4.10 1baiA1 GLU 47 HB2 0.04 0.08 0.04 -0.04 2.09 2.21 1baiA1 GLU 47 HB3 -0.01 -0.03 -0.09 -0.04 1.99 1.81 1baiA1 GLU 47 HG2 0.01 -0.07 -0.02 -0.04 2.34 2.22 1baiA1 GLU 47 HG3 0.02 0.06 -0.21 -0.04 2.34 2.17 1baiA1 GLU 48 H 0.03 0.06 -0.31 -0.55 8.60 7.84 1baiA1 GLU 48 HA 0.02 0.18 0.55 -0.75 4.29 4.29 1baiA1 GLU 48 HB2 0.01 0.04 0.12 -0.04 2.09 2.21 1baiA1 GLU 48 HB3 0.01 -0.02 0.04 -0.04 1.99 1.99 1baiA1 GLU 48 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 1baiA1 GLU 48 HG3 0.01 0.02 -0.26 -0.04 2.34 2.07 1baiA1 ASP 49 H 0.06 0.22 -0.46 -0.55 8.40 7.67 1baiA1 ASP 49 HA -0.03 0.16 0.66 -0.75 4.63 4.67 1baiA1 ASP 49 HB2 0.06 -0.00 -0.03 -0.04 2.71 2.69 1baiA1 ASP 49 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 1baiA1 TRP 50 H 0.17 0.05 -0.13 -0.55 7.97 7.52 1baiA1 TRP 50 HE1 0.21 0.34 -0.12 -0.04 10.20 10.58 1baiA1 TRP 50 HA -0.27 0.11 0.68 -0.75 4.62 4.39 1baiA1 TRP 50 HB2 -0.04 0.03 -0.06 -0.04 3.23 3.13 1baiA1 TRP 50 HB3 -0.05 -0.01 0.03 -0.04 3.23 3.17 1baiA1 TRP 50 HD1 0.03 -0.03 -0.30 -0.04 7.22 6.87 1baiA1 TRP 50 HE3 0.03 -0.03 -0.07 -0.04 7.59 7.47 1baiA1 TRP 50 HZ2 0.25 0.02 -0.03 -0.04 7.44 7.63 1baiA1 TRP 50 HZ3 0.28 -0.07 -0.06 -0.04 7.13 7.24 1baiA1 TRP 50 HH2 0.22 -0.02 -0.03 -0.04 7.19 7.31 1baiA1 PRO 51 HA -0.36 0.04 0.52 -0.51 4.44 4.13 1baiA1 PRO 51 HB2 -1.44 -0.09 0.14 -0.04 2.28 0.84 1baiA1 PRO 51 HB3 -0.64 0.01 0.06 -0.04 2.02 1.41 1baiA1 PRO 51 HG2 -2.26 0.05 0.05 -0.04 2.03 -0.17 1baiA1 PRO 51 HG3 -0.89 0.12 -0.01 -0.04 2.03 1.21 1baiA1 PRO 51 HD2 -2.74 0.06 0.20 -0.04 3.68 1.16 1baiA1 PRO 51 HD3 -1.31 0.23 0.31 -0.04 3.65 2.84 1baiA1 THR 52 H -0.13 0.19 0.18 -0.55 8.28 7.98 1baiA1 THR 52 HA 0.07 0.12 0.19 -0.75 4.39 4.02 1baiA1 THR 52 HB 0.02 0.02 0.10 -0.04 4.32 4.42 1baiA1 THR 52 HG23 0.00 0.02 0.08 -0.04 1.22 1.28 1baiA1 ASP 53 H -0.08 -0.10 -0.94 -0.55 8.40 6.74 1baiA1 ASP 53 HA 0.10 0.26 1.02 -0.75 4.63 5.26 1baiA1 ASP 53 HB2 0.09 0.06 0.09 -0.04 2.71 2.91 1baiA1 ASP 53 HB3 0.04 0.00 -0.03 -0.04 2.70 2.67 1baiA1 TRP 54 H 0.08 0.51 0.11 -0.55 7.97 8.13 1baiA1 TRP 54 HE1 -0.20 0.20 0.07 -0.04 10.20 10.23 1baiA1 TRP 54 HA 0.00 0.06 0.58 -0.75 4.62 4.51 1baiA1 TRP 54 HB2 -0.78 0.10 0.20 -0.04 3.23 2.71 1baiA1 TRP 54 HB3 -0.27 -0.01 0.04 -0.04 3.23 2.95 1baiA1 TRP 54 HD1 -0.18 -0.10 -0.12 -0.04 7.22 6.79 1baiA1 TRP 54 HE3 -2.70 0.02 -0.00 -0.04 7.59 4.87 1baiA1 TRP 54 HZ2 -0.21 0.13 -0.11 -0.04 7.44 7.22 1baiA1 TRP 54 HZ3 -0.44 -0.04 -0.06 -0.04 7.13 6.55 1baiA1 TRP 54 HH2 -0.22 -0.08 -0.22 -0.04 7.19 6.64 1baiA1 PRO 55 HA 0.20 0.08 0.33 -0.51 4.44 4.54 1baiA1 PRO 55 HB2 0.05 -0.00 0.00 -0.04 2.28 2.29 1baiA1 PRO 55 HB3 0.08 0.06 0.11 -0.04 2.02 2.23 1baiA1 PRO 55 HG2 -0.05 -0.13 0.00 -0.04 2.03 1.81 1baiA1 PRO 55 HG3 -0.23 0.07 0.04 -0.04 2.03 1.87 1baiA1 PRO 55 HD2 0.14 -0.02 0.25 -0.04 3.68 4.00 1baiA1 PRO 55 HD3 0.33 0.35 0.29 -0.04 3.65 4.57 1baiA1 VAL 56 H 0.13 0.25 0.22 -0.55 8.24 8.29 1baiA1 VAL 56 HA 0.13 0.22 0.88 -0.75 4.13 4.61 1baiA1 VAL 56 HB 0.15 -0.04 -0.09 -0.04 2.12 2.10 1baiA1 VAL 56 HG13 0.03 -0.04 -0.20 -0.04 0.97 0.72 1baiA1 VAL 56 HG23 0.12 0.06 -0.31 -0.04 0.95 0.78 1baiA1 MET 57 H 0.05 0.64 0.24 -0.55 8.47 8.86 1baiA1 MET 57 HA 0.04 0.15 0.78 -0.75 4.52 4.73 1baiA1 MET 57 HB2 0.03 -0.12 0.15 -0.04 2.15 2.17 1baiA1 MET 57 HB3 0.05 0.03 -0.12 -0.04 2.03 1.95 1baiA1 MET 57 HG2 0.09 -0.00 -0.32 -0.04 2.63 2.36 1baiA1 MET 57 HG3 0.05 -0.03 -0.26 -0.04 2.56 2.28 1baiA1 MET 57 HE3 0.04 -0.02 -0.02 -0.04 2.10 2.05 1baiA1 GLU 58 H 0.02 0.15 0.16 -0.55 8.60 8.37 1baiA1 GLU 58 HA 0.00 0.13 0.69 -0.75 4.29 4.36 1baiA1 GLU 58 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 1baiA1 GLU 58 HB3 0.00 -0.08 -0.07 -0.04 1.99 1.80 1baiA1 GLU 58 HG2 0.00 0.04 0.05 -0.04 2.34 2.39 1baiA1 GLU 58 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 1baiA1 ALA 59 H -0.01 0.27 0.13 -0.55 8.40 8.25 1baiA1 ALA 59 HA -0.01 0.23 0.46 -0.75 4.34 4.27 1baiA1 ALA 59 HB3 -0.02 0.05 -0.13 -0.04 1.41 1.27 1baiA1 ALA 60 H -0.00 0.08 -0.38 -0.55 8.40 7.55 1baiA1 ALA 60 HA -0.01 -0.01 0.29 -0.75 4.34 3.86 1baiA1 ALA 60 HB3 -0.01 0.07 0.12 -0.04 1.41 1.54 1baiA1 ASN 61 H -0.00 0.35 -0.79 -0.55 8.53 7.54 1baiA1 ASN 61 HD21 0.04 -0.03 0.03 -0.04 7.03 7.03 1baiA1 ASN 61 HD22 0.05 -0.01 0.03 -0.04 7.74 7.76 1baiA1 ASN 61 HA 0.01 0.12 0.52 -0.75 4.76 4.65 1baiA1 ASN 61 HB2 0.01 0.02 -0.09 -0.04 2.88 2.78 1baiA1 ASN 61 HB3 0.02 0.08 0.10 -0.04 2.79 2.95 1baiA1 PRO 62 HA 0.00 0.06 0.48 -0.51 4.44 4.47 1baiA1 PRO 62 HB2 0.00 0.03 -0.03 -0.04 2.28 2.24 1baiA1 PRO 62 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1baiA1 PRO 62 HG2 0.01 0.00 0.03 -0.04 2.03 2.03 1baiA1 PRO 62 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 1baiA1 PRO 62 HD2 0.01 0.14 0.19 -0.04 3.68 3.98 1baiA1 PRO 62 HD3 0.00 0.13 0.05 -0.04 3.65 3.79 1baiA1 GLN 63 H 0.03 0.10 -0.34 -0.55 8.47 7.71 1baiA1 GLN 63 HE21 0.00 0.04 -0.13 -0.04 6.97 6.85 1baiA1 GLN 63 HE22 0.01 -0.02 -0.14 -0.04 7.69 7.50 1baiA1 GLN 63 HA 0.01 0.09 0.59 -0.75 4.36 4.30 1baiA1 GLN 63 HB2 0.03 0.34 -0.15 -0.04 2.15 2.32 1baiA1 GLN 63 HB3 0.01 0.02 -0.34 -0.04 2.02 1.67 1baiA1 GLN 63 HG2 0.02 -0.08 -0.18 -0.04 2.40 2.12 1baiA1 GLN 63 HG3 0.07 -0.01 -0.27 -0.04 2.39 2.14 1baiA1 ILE 64 H 0.02 0.77 0.33 -0.55 8.25 8.82 1baiA1 ILE 64 HA 0.00 0.19 0.90 -0.75 4.18 4.51 1baiA1 ILE 64 HB -0.07 0.04 0.02 -0.04 1.89 1.84 1baiA1 ILE 64 HG12 -0.02 0.04 -0.10 -0.04 1.49 1.37 1baiA1 ILE 64 HG13 -0.01 -0.07 0.05 -0.04 1.21 1.14 1baiA1 ILE 64 HG23 -0.04 0.00 -0.09 -0.04 0.93 0.76 1baiA1 ILE 64 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.63 1baiA1 HIS 65 H -0.39 0.19 0.15 -0.55 8.41 7.82 1baiA1 HIS 65 HA -0.01 0.32 1.16 -0.75 4.63 5.34 1baiA1 HIS 65 HB2 -0.00 0.09 -0.11 -0.04 3.26 3.20 1baiA1 HIS 65 HB3 -0.01 -0.06 -0.25 -0.04 3.20 2.84 1baiA1 HIS 65 HD2 -0.00 0.06 -0.08 -0.04 6.97 6.90 1baiA1 HIS 65 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.72 1baiA1 GLY 66 H 0.07 0.70 0.15 -0.55 8.43 8.80 1baiA1 GLY 66 HA2 -0.02 0.17 0.51 -0.51 4.01 4.16 1baiA1 GLY 66 HA3 -0.00 -0.07 0.44 -0.51 4.01 3.87 1baiA1 ILE 67 H 0.01 0.13 0.16 -0.55 8.25 7.99 1baiA1 ILE 67 HA 0.02 0.15 0.45 -0.75 4.18 4.05 1baiA1 ILE 67 HB 0.01 -0.08 0.16 -0.04 1.89 1.94 1baiA1 ILE 67 HG12 0.00 -0.03 0.09 -0.04 1.49 1.52 1baiA1 ILE 67 HG13 0.01 0.04 0.03 -0.04 1.21 1.25 1baiA1 ILE 67 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 1baiA1 ILE 67 HD13 0.01 0.01 -0.08 -0.04 0.88 0.77 1baiA1 GLY 68 H 0.01 0.06 0.07 -0.55 8.43 8.02 1baiA1 GLY 68 HA2 0.01 0.13 0.60 -0.51 4.01 4.24 1baiA1 GLY 68 HA3 0.01 0.01 0.29 -0.51 4.01 3.81 1baiA1 GLY 69 H 0.03 -0.01 -0.43 -0.55 8.43 7.48 1baiA1 GLY 69 HA2 0.04 0.10 0.16 -0.51 4.01 3.80 1baiA1 GLY 69 HA3 0.02 0.17 0.70 -0.51 4.01 4.40 1baiA1 GLY 70 H 0.03 0.16 0.11 -0.55 8.43 8.19 1baiA1 GLY 70 HA2 0.10 0.28 0.89 -0.51 4.01 4.77 1baiA1 GLY 70 HA3 0.06 -0.02 0.20 -0.51 4.01 3.73 1baiA1 ILE 71 H 0.04 0.80 0.38 -0.55 8.25 8.91 1baiA1 ILE 71 HA 0.01 0.13 0.71 -0.75 4.18 4.28 1baiA1 ILE 71 HB 0.01 -0.00 -0.00 -0.04 1.89 1.85 1baiA1 ILE 71 HG12 0.00 0.03 0.03 -0.04 1.49 1.51 1baiA1 ILE 71 HG13 0.01 0.01 -0.35 -0.04 1.21 0.84 1baiA1 ILE 71 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1baiA1 ILE 71 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 1baiA1 PRO 72 HA 0.00 0.19 0.64 -0.51 4.44 4.77 1baiA1 PRO 72 HB2 -0.01 -0.02 0.03 -0.04 2.28 2.24 1baiA1 PRO 72 HB3 -0.00 0.07 0.10 -0.04 2.02 2.14 1baiA1 PRO 72 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1baiA1 PRO 72 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1baiA1 PRO 72 HD2 -0.00 0.04 0.23 -0.04 3.68 3.90 1baiA1 PRO 72 HD3 0.00 0.16 0.25 -0.04 3.65 4.02 1baiA1 VAL 73 H -0.01 0.63 0.38 -0.55 8.24 8.70 1baiA1 VAL 73 HA -0.05 0.20 0.97 -0.75 4.13 4.50 1baiA1 VAL 73 HB -0.02 -0.09 -0.18 -0.04 2.12 1.79 1baiA1 VAL 73 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.67 1baiA1 VAL 73 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.79 1baiA1 ARG 74 H -0.08 0.58 0.38 -0.55 8.46 8.78 1baiA1 ARG 74 HA -0.03 0.10 0.97 -0.75 4.34 4.63 1baiA1 ARG 74 HB2 -0.07 -0.00 0.10 -0.04 1.90 1.89 1baiA1 ARG 74 HB3 -0.04 0.07 0.14 -0.04 1.80 1.93 1baiA1 ARG 74 HG2 -0.02 -0.05 -0.14 -0.04 1.67 1.42 1baiA1 ARG 74 HG3 -0.00 -0.02 -0.04 -0.04 1.67 1.57 1baiA1 ARG 74 HD2 0.01 -0.00 -0.11 -0.04 3.22 3.07 1baiA1 ARG 74 HD3 -0.01 0.02 0.36 -0.04 3.22 3.56 1baiA1 LYS 75 H -0.02 0.51 0.13 -0.55 8.42 8.49 1baiA1 LYS 75 HA -0.09 0.25 1.18 -0.75 4.32 4.90 1baiA1 LYS 75 HB2 -0.01 -0.09 -0.23 -0.04 1.87 1.50 1baiA1 LYS 75 HB3 0.03 -0.04 -0.25 -0.04 1.79 1.50 1baiA1 LYS 75 HG2 0.09 0.03 -0.01 -0.04 1.46 1.53 1baiA1 LYS 75 HG3 0.03 -0.04 -0.09 -0.04 1.46 1.31 1baiA1 LYS 75 HD2 0.03 -0.04 -0.14 -0.04 1.69 1.51 1baiA1 LYS 75 HD3 0.15 0.16 -0.11 -0.04 1.68 1.83 1baiA1 LYS 75 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.87 1baiA1 LYS 75 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 1baiA1 SER 76 H -0.01 0.69 0.20 -0.55 8.46 8.79 1baiA1 SER 76 HA 0.18 0.12 0.50 -0.75 4.49 4.55 1baiA1 SER 76 HB2 0.05 -0.01 0.11 -0.04 3.95 4.06 1baiA1 SER 76 HB3 0.10 -0.14 0.14 -0.04 3.93 4.00 1baiA1 ARG 77 H 0.17 0.42 0.17 -0.55 8.46 8.66 1baiA1 ARG 77 HA 0.19 0.12 0.53 -0.75 4.34 4.43 1baiA1 ARG 77 HB2 0.08 -0.06 -0.26 -0.04 1.90 1.63 1baiA1 ARG 77 HB3 0.06 0.03 -0.30 -0.04 1.80 1.55 1baiA1 ARG 77 HG2 -0.03 0.01 -0.21 -0.04 1.67 1.39 1baiA1 ARG 77 HG3 0.05 -0.01 -0.04 -0.04 1.67 1.62 1baiA1 ARG 77 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.05 1baiA1 ARG 77 HD3 -0.02 0.00 -0.06 -0.04 3.22 3.10 1baiA1 ASP 78 H -0.08 0.06 0.03 -0.55 8.40 7.87 1baiA1 ASP 78 HA -0.28 0.19 0.82 -0.75 4.63 4.61 1baiA1 ASP 78 HB2 -0.32 -0.00 -0.01 -0.04 2.71 2.33 1baiA1 ASP 78 HB3 -0.32 -0.06 0.05 -0.04 2.70 2.34 1baiA1 MET 79 H -0.41 0.11 0.08 -0.55 8.47 7.71 1baiA1 MET 79 HA -0.92 0.22 0.59 -0.75 4.52 3.65 1baiA1 MET 79 HB2 -0.22 -0.02 0.07 -0.04 2.15 1.94 1baiA1 MET 79 HB3 -0.17 -0.03 0.03 -0.04 2.03 1.81 1baiA1 MET 79 HG2 -0.01 -0.01 -0.06 -0.04 2.63 2.50 1baiA1 MET 79 HG3 0.08 0.02 -0.11 -0.04 2.56 2.50 1baiA1 MET 79 HE3 0.04 -0.00 -0.05 -0.04 2.10 2.05 1baiA1 ILE 80 H -0.17 0.62 0.41 -0.55 8.25 8.56 1baiA1 ILE 80 HA -0.26 0.13 0.71 -0.75 4.18 4.01 1baiA1 ILE 80 HB 0.09 0.01 0.07 -0.04 1.89 2.03 1baiA1 ILE 80 HG12 0.51 0.02 -0.01 -0.04 1.49 1.96 1baiA1 ILE 80 HG13 0.04 -0.03 -0.08 -0.04 1.21 1.10 1baiA1 ILE 80 HG23 0.10 -0.02 -0.23 -0.04 0.93 0.74 1baiA1 ILE 80 HD13 -0.28 0.04 -0.35 -0.04 0.88 0.25 1baiA1 GLU 81 H -0.09 0.55 0.29 -0.55 8.60 8.81 1baiA1 GLU 81 HA -0.01 0.14 0.98 -0.75 4.29 4.64 1baiA1 GLU 81 HB2 -0.05 0.02 0.06 -0.04 2.09 2.08 1baiA1 GLU 81 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.03 1baiA1 GLU 81 HG2 -0.01 0.13 -0.14 -0.04 2.34 2.28 1baiA1 GLU 81 HG3 -0.02 -0.04 -0.10 -0.04 2.34 2.15 1baiA1 LEU 82 H 0.02 0.73 0.32 -0.55 8.37 8.89 1baiA1 LEU 82 HA 0.03 0.11 0.76 -0.75 4.35 4.50 1baiA1 LEU 82 HB2 0.06 -0.05 -0.08 -0.04 1.64 1.53 1baiA1 LEU 82 HB3 0.04 0.06 0.11 -0.04 1.64 1.80 1baiA1 LEU 82 HG 0.06 -0.02 -0.16 -0.04 1.64 1.47 1baiA1 LEU 82 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.79 1baiA1 LEU 82 HD23 0.03 0.01 -0.35 -0.04 0.89 0.53 1baiA1 GLY 83 H -0.01 0.47 0.21 -0.55 8.43 8.56 1baiA1 GLY 83 HA2 0.01 0.19 0.99 -0.51 4.01 4.68 1baiA1 GLY 83 HA3 -0.01 0.05 0.25 -0.51 4.01 3.79 1baiA1 VAL 84 H 0.01 0.26 0.02 -0.55 8.24 7.98 1baiA1 VAL 84 HA 0.02 0.22 0.86 -0.75 4.13 4.48 1baiA1 VAL 84 HB 0.02 -0.01 -0.00 -0.04 2.12 2.09 1baiA1 VAL 84 HG13 0.02 0.02 -0.20 -0.04 0.97 0.77 1baiA1 VAL 84 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.71 1baiA1 ILE 85 H 0.04 0.60 0.33 -0.55 8.25 8.67 1baiA1 ILE 85 HA 0.04 0.23 0.87 -0.75 4.18 4.56 1baiA1 ILE 85 HB 0.07 -0.10 0.16 -0.04 1.89 1.98 1baiA1 ILE 85 HG12 0.06 0.04 -0.24 -0.04 1.49 1.31 1baiA1 ILE 85 HG13 0.07 0.04 -0.08 -0.04 1.21 1.19 1baiA1 ILE 85 HG23 0.06 0.06 -0.01 -0.04 0.93 0.99 1baiA1 ILE 85 HD13 0.20 -0.02 -0.09 -0.04 0.88 0.93 1baiA1 ASN 86 H 0.03 0.77 0.21 -0.55 8.53 8.99 1baiA1 ASN 86 HD21 0.01 0.06 -0.34 -0.04 7.03 6.73 1baiA1 ASN 86 HD22 0.01 -0.10 -0.15 -0.04 7.74 7.46 1baiA1 ASN 86 HA 0.02 0.06 0.52 -0.75 4.76 4.61 1baiA1 ASN 86 HB2 0.02 -0.13 -0.09 -0.04 2.88 2.64 1baiA1 ASN 86 HB3 0.02 -0.04 0.08 -0.04 2.79 2.81 1baiA1 ARG 87 H 0.02 0.15 0.16 -0.55 8.46 8.24 1baiA1 ARG 87 HA 0.02 0.10 0.40 -0.75 4.34 4.11 1baiA1 ARG 87 HB2 0.01 -0.04 0.21 -0.04 1.90 2.04 1baiA1 ARG 87 HB3 0.01 0.03 0.05 -0.04 1.80 1.85 1baiA1 ARG 87 HG2 0.01 0.04 0.14 -0.04 1.67 1.82 1baiA1 ARG 87 HG3 0.01 0.02 0.11 -0.04 1.67 1.77 1baiA1 ARG 87 HD2 0.01 0.01 0.06 -0.04 3.22 3.26 1baiA1 ARG 87 HD3 0.01 0.02 0.05 -0.04 3.22 3.26 1baiA1 ASP 88 H 0.01 0.03 -0.21 -0.55 8.40 7.69 1baiA1 ASP 88 HA 0.01 0.12 0.37 -0.75 4.63 4.37 1baiA1 ASP 88 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 1baiA1 ASP 88 HB3 0.01 -0.01 0.07 -0.04 2.70 2.72 1baiA1 GLY 89 H 0.02 0.51 -0.45 -0.55 8.43 7.96 1baiA1 GLY 89 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 1baiA1 GLY 89 HA3 0.01 0.15 0.89 -0.51 4.01 4.55 1baiA1 SER 90 H 0.01 0.09 -0.20 -0.55 8.46 7.82 1baiA1 SER 90 HA 0.02 0.04 0.37 -0.75 4.49 4.16 1baiA1 SER 90 HB2 0.01 0.10 -0.09 -0.04 3.95 3.93 1baiA1 SER 90 HB3 0.01 0.02 0.05 -0.04 3.93 3.98 1baiA1 LEU 91 H 0.02 0.12 0.18 -0.55 8.37 8.14 1baiA1 LEU 91 HA 0.02 0.23 1.00 -0.75 4.35 4.85 1baiA1 LEU 91 HB2 0.02 -0.11 0.11 -0.04 1.64 1.62 1baiA1 LEU 91 HB3 0.02 0.07 0.01 -0.04 1.64 1.69 1baiA1 LEU 91 HG 0.03 0.01 -0.08 -0.04 1.64 1.56 1baiA1 LEU 91 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 1baiA1 LEU 91 HD23 0.02 0.08 -0.06 -0.04 0.89 0.88 1baiA1 GLU 92 H 0.02 0.70 0.33 -0.55 8.60 9.11 1baiA1 GLU 92 HA 0.01 0.08 0.59 -0.75 4.29 4.22 1baiA1 GLU 92 HB2 0.02 -0.07 0.08 -0.04 2.09 2.07 1baiA1 GLU 92 HB3 0.01 0.03 0.08 -0.04 1.99 2.08 1baiA1 GLU 92 HG2 0.02 -0.05 -0.11 -0.04 2.34 2.16 1baiA1 GLU 92 HG3 0.02 -0.06 -0.10 -0.04 2.34 2.15 1baiA1 ARG 93 H 0.01 0.11 0.14 -0.55 8.46 8.17 1baiA1 ARG 93 HA 0.01 0.10 0.43 -0.75 4.34 4.13 1baiA1 ARG 93 HB2 0.01 0.05 0.05 -0.04 1.90 1.96 1baiA1 ARG 93 HB3 0.01 -0.02 0.13 -0.04 1.80 1.87 1baiA1 ARG 93 HG2 0.01 0.06 0.04 -0.04 1.67 1.74 1baiA1 ARG 93 HG3 0.01 -0.12 0.09 -0.04 1.67 1.61 1baiA1 ARG 93 HD2 0.01 0.02 -0.25 -0.04 3.22 2.96 1baiA1 ARG 93 HD3 0.01 0.01 -0.61 -0.04 3.22 2.60 1baiA1 PRO 94 HA 0.01 0.15 0.61 -0.51 4.44 4.70 1baiA1 PRO 94 HB2 0.00 -0.04 0.07 -0.04 2.28 2.28 1baiA1 PRO 94 HB3 0.00 0.01 -0.01 -0.04 2.02 1.98 1baiA1 PRO 94 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 1baiA1 PRO 94 HG3 0.01 0.07 0.05 -0.04 2.03 2.11 1baiA1 PRO 94 HD2 0.01 0.05 0.21 -0.04 3.68 3.90 1baiA1 PRO 94 HD3 0.01 0.21 0.22 -0.04 3.65 4.05 1baiA1 LEU 95 H 0.01 0.59 0.38 -0.55 8.37 8.81 1baiA1 LEU 95 HA 0.02 0.18 0.99 -0.75 4.35 4.79 1baiA1 LEU 95 HB2 0.03 0.01 0.05 -0.04 1.64 1.68 1baiA1 LEU 95 HB3 0.02 0.08 -0.00 -0.04 1.64 1.69 1baiA1 LEU 95 HG 0.02 -0.04 0.04 -0.04 1.64 1.62 1baiA1 LEU 95 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 1baiA1 LEU 95 HD23 0.02 0.04 -0.08 -0.04 0.89 0.83 1baiA1 LEU 96 H 0.03 0.20 0.20 -0.55 8.37 8.26 1baiA1 LEU 96 HA 0.02 0.23 0.95 -0.75 4.35 4.80 1baiA1 LEU 96 HB2 0.04 -0.02 0.08 -0.04 1.64 1.70 1baiA1 LEU 96 HB3 0.02 0.03 0.05 -0.04 1.64 1.70 1baiA1 LEU 96 HG 0.00 -0.00 -0.19 -0.04 1.64 1.41 1baiA1 LEU 96 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1baiA1 LEU 96 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.78 1baiA1 LEU 97 H 0.04 0.63 0.37 -0.55 8.37 8.86 1baiA1 LEU 97 HA 0.19 0.10 0.48 -0.75 4.35 4.36 1baiA1 LEU 97 HB2 0.10 -0.04 0.05 -0.04 1.64 1.71 1baiA1 LEU 97 HB3 0.08 0.13 -0.48 -0.04 1.64 1.32 1baiA1 LEU 97 HG 0.11 0.00 -0.54 -0.04 1.64 1.17 1baiA1 LEU 97 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.79 1baiA1 LEU 97 HD23 0.08 0.01 -0.17 -0.04 0.89 0.77 1baiA1 PHE 98 H 0.29 0.20 0.04 -0.55 8.34 8.31 1baiA1 PHE 98 HA 0.05 0.23 0.86 -0.75 4.62 5.02 1baiA1 PHE 98 HB2 0.00 -0.09 0.18 -0.04 3.15 3.20 1baiA1 PHE 98 HB3 0.01 0.17 0.09 -0.04 3.06 3.29 1baiA1 PHE 98 HD2 0.01 0.06 -0.25 -0.04 7.28 7.05 1baiA1 PHE 98 HE2 -0.01 0.04 -0.15 -0.04 7.38 7.22 1baiA1 PHE 98 HZ -0.02 -0.03 -0.12 -0.04 7.32 7.11 1baiA1 PRO 99 HA 0.03 0.12 0.84 -0.51 4.44 4.93 1baiA1 PRO 99 HB2 -0.08 0.16 0.04 -0.04 2.28 2.36 1baiA1 PRO 99 HB3 0.07 -0.03 0.04 -0.04 2.02 2.06 1baiA1 PRO 99 HG2 0.16 0.04 0.02 -0.04 2.03 2.20 1baiA1 PRO 99 HG3 0.32 0.00 -0.03 -0.04 2.03 2.28 1baiA1 PRO 99 HD2 0.14 0.17 0.22 -0.04 3.68 4.17 1baiA1 PRO 99 HD3 0.12 0.11 -0.25 -0.04 3.65 3.59 1baiA1 LEU 100 H -0.06 0.30 0.37 -0.55 8.37 8.44 1baiA1 LEU 100 HA -0.13 0.25 0.86 -0.75 4.35 4.58 1baiA1 LEU 100 HB2 -0.07 -0.03 0.13 -0.04 1.64 1.63 1baiA1 LEU 100 HB3 -0.08 0.02 0.09 -0.04 1.64 1.63 1baiA1 LEU 100 HG -0.02 -0.02 0.08 -0.04 1.64 1.63 1baiA1 LEU 100 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.77 1baiA1 LEU 100 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 1baiA1 VAL 101 H -0.21 0.65 0.32 -0.55 8.24 8.46 1baiA1 VAL 101 HA -0.26 0.29 0.79 -0.75 4.13 4.21 1baiA1 VAL 101 HB -0.50 0.02 -0.06 -0.04 2.12 1.54 1baiA1 VAL 101 HG13 -1.50 0.02 -0.33 -0.04 0.97 -0.89 1baiA1 VAL 101 HG23 -0.35 0.01 -0.19 -0.04 0.95 0.38 1baiA1 ALA 102 H -0.10 0.40 0.23 -0.55 8.40 8.38 1baiA1 ALA 102 HA -0.05 0.18 0.67 -0.75 4.34 4.39 1baiA1 ALA 102 HB3 -0.05 0.03 -0.20 -0.04 1.41 1.15 1baiA1 MET 103 H -0.02 0.30 0.09 -0.55 8.47 8.29 1baiA1 MET 103 HA -0.00 -0.03 0.70 -0.75 4.52 4.43 1baiA1 MET 103 HB2 -0.00 0.01 0.12 -0.04 2.15 2.24 1baiA1 MET 103 HB3 -0.00 0.03 0.21 -0.04 2.03 2.22 1baiA1 MET 103 HG2 0.00 -0.01 0.06 -0.04 2.63 2.64 1baiA1 MET 103 HG3 0.00 0.05 -0.08 -0.04 2.56 2.49 1baiA1 MET 103 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1baiA1 THR 104 H -0.01 0.41 0.01 -0.55 8.28 8.14 1baiA1 THR 104 HA -0.01 0.12 0.54 -0.75 4.39 4.30 1baiA1 THR 104 HB -0.00 0.02 -0.03 -0.04 4.32 4.27 1baiA1 THR 104 HG23 -0.01 -0.07 0.05 -0.04 1.22 1.15 1baiA1 PRO 105 HA 0.00 0.12 0.47 -0.51 4.44 4.53 1baiA1 PRO 105 HB2 0.00 0.03 0.05 -0.04 2.28 2.32 1baiA1 PRO 105 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1baiA1 PRO 105 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1baiA1 PRO 105 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1baiA1 PRO 105 HD2 -0.00 0.06 0.22 -0.04 3.68 3.92 1baiA1 PRO 105 HD3 0.00 0.20 0.11 -0.04 3.65 3.92 1baiA1 VAL 106 H 0.00 0.13 -0.30 -0.55 8.24 7.52 1baiA1 VAL 106 HA 0.01 0.16 0.71 -0.75 4.13 4.26 1baiA1 VAL 106 HB 0.01 -0.07 -0.11 -0.04 2.12 1.91 1baiA1 VAL 106 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.73 1baiA1 VAL 106 HG23 0.01 0.01 -0.22 -0.04 0.95 0.71 1baiA1 ASN 107 H 0.02 0.22 0.22 -0.55 8.53 8.45 1baiA1 ASN 107 HD21 0.03 -0.03 0.15 -0.04 7.03 7.14 1baiA1 ASN 107 HD22 0.03 0.52 0.37 -0.04 7.74 8.63 1baiA1 ASN 107 HA 0.02 0.14 0.98 -0.75 4.76 5.15 1baiA1 ASN 107 HB2 0.04 0.08 0.23 -0.04 2.88 3.19 1baiA1 ASN 107 HB3 0.05 -0.00 0.23 -0.04 2.79 3.02 1baiA1 ILE 108 H 0.01 0.67 0.31 -0.55 8.25 8.69 1baiA1 ILE 108 HA 0.01 0.20 0.90 -0.75 4.18 4.55 1baiA1 ILE 108 HB 0.00 0.02 -0.01 -0.04 1.89 1.86 1baiA1 ILE 108 HG12 -0.01 0.07 0.11 -0.04 1.49 1.62 1baiA1 ILE 108 HG13 -0.00 -0.16 0.02 -0.04 1.21 1.03 1baiA1 ILE 108 HG23 0.00 0.03 -0.22 -0.04 0.93 0.70 1baiA1 ILE 108 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.79 1baiA1 LEU 109 H 0.02 0.72 0.22 -0.55 8.37 8.78 1baiA1 LEU 109 HA 0.02 0.05 0.83 -0.75 4.35 4.49 1baiA1 LEU 109 HB2 0.02 0.01 0.15 -0.04 1.64 1.78 1baiA1 LEU 109 HB3 0.02 -0.02 0.03 -0.04 1.64 1.64 1baiA1 LEU 109 HG 0.03 -0.01 -0.25 -0.04 1.64 1.36 1baiA1 LEU 109 HD13 0.02 0.01 -0.18 -0.04 0.93 0.75 1baiA1 LEU 109 HD23 0.04 0.01 -0.18 -0.04 0.89 0.71 1baiA1 GLY 110 H 0.01 0.04 -0.05 -0.55 8.43 7.89 1baiA1 GLY 110 HA2 0.00 0.31 0.77 -0.51 4.01 4.58 1baiA1 GLY 110 HA3 -0.00 0.14 -0.10 -0.51 4.01 3.53 1baiA1 ARG 111 H -0.00 0.98 0.21 -0.55 8.46 9.09 1baiA1 ARG 111 HA 0.00 -0.03 0.24 -0.75 4.34 3.81 1baiA1 ARG 111 HB2 -0.00 0.09 0.14 -0.04 1.90 2.08 1baiA1 ARG 111 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 1baiA1 ARG 111 HG2 0.00 -0.09 0.01 -0.04 1.67 1.56 1baiA1 ARG 111 HG3 -0.00 0.11 0.07 -0.04 1.67 1.81 1baiA1 ARG 111 HD2 0.00 -0.04 0.03 -0.04 3.22 3.16 1baiA1 ARG 111 HD3 -0.00 0.14 0.08 -0.04 3.22 3.40 1baiA1 ASP 112 H 0.00 0.16 -0.54 -0.55 8.40 7.48 1baiA1 ASP 112 HA 0.01 0.12 0.49 -0.75 4.63 4.50 1baiA1 ASP 112 HB2 0.01 0.04 0.05 -0.04 2.71 2.78 1baiA1 ASP 112 HB3 0.00 0.08 0.11 -0.04 2.70 2.85 1baiA1 CYS 113 H 0.01 0.23 -0.10 -0.55 8.50 8.10 1baiA1 CYS 113 HA 0.02 0.13 0.38 -0.75 4.58 4.36 1baiA1 CYS 113 HB2 0.03 -0.04 0.04 -0.04 2.97 2.95 1baiA1 CYS 113 HB3 0.02 0.01 0.05 -0.04 2.97 3.01 1baiA1 LEU 114 H 0.01 0.51 -0.15 -0.55 8.37 8.20 1baiA1 LEU 114 HA 0.01 0.03 0.20 -0.75 4.35 3.84 1baiA1 LEU 114 HB2 0.01 -0.01 -0.11 -0.04 1.64 1.49 1baiA1 LEU 114 HB3 0.01 0.06 -0.15 -0.04 1.64 1.51 1baiA1 LEU 114 HG 0.01 0.00 -0.13 -0.04 1.64 1.48 1baiA1 LEU 114 HD13 0.01 0.00 -0.33 -0.04 0.93 0.57 1baiA1 LEU 114 HD23 0.01 -0.00 -0.33 -0.04 0.89 0.52 1baiA1 GLN 115 H 0.01 0.35 -0.52 -0.55 8.47 7.77 1baiA1 GLN 115 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.88 1baiA1 GLN 115 HE22 0.00 0.00 -0.05 -0.04 7.69 7.60 1baiA1 GLN 115 HA 0.01 0.04 0.39 -0.75 4.36 4.05 1baiA1 GLN 115 HB2 0.01 0.13 0.15 -0.04 2.15 2.39 1baiA1 GLN 115 HB3 0.01 0.13 0.08 -0.04 2.02 2.20 1baiA1 GLN 115 HG2 0.01 -0.01 -0.11 -0.04 2.40 2.24 1baiA1 GLN 115 HG3 0.00 -0.03 0.03 -0.04 2.39 2.35 1baiA1 GLY 116 H 0.01 0.35 -0.18 -0.55 8.43 8.06 1baiA1 GLY 116 HA2 0.01 0.03 0.53 -0.51 4.01 4.06 1baiA1 GLY 116 HA3 0.01 0.02 0.36 -0.51 4.01 3.89 1baiA1 LEU 117 H 0.01 0.49 -0.21 -0.55 8.37 8.12 1baiA1 LEU 117 HA 0.01 0.05 0.40 -0.75 4.35 4.06 1baiA1 LEU 117 HB2 0.01 0.10 -0.03 -0.04 1.64 1.68 1baiA1 LEU 117 HB3 0.01 -0.04 0.03 -0.04 1.64 1.61 1baiA1 LEU 117 HG 0.02 0.10 -0.09 -0.04 1.64 1.62 1baiA1 LEU 117 HD13 0.02 -0.04 -0.14 -0.04 0.93 0.73 1baiA1 LEU 117 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 1baiA1 GLY 118 H 0.01 0.20 -0.90 -0.55 8.43 7.20 1baiA1 GLY 118 HA2 0.01 0.06 0.20 -0.51 4.01 3.77 1baiA1 GLY 118 HA3 0.01 0.03 0.42 -0.51 4.01 3.96 1baiA1 LEU 119 H 0.01 0.44 0.00 -0.55 8.37 8.28 1baiA1 LEU 119 HA 0.01 0.16 0.74 -0.75 4.35 4.51 1baiA1 LEU 119 HB2 0.01 0.10 0.01 -0.04 1.64 1.72 1baiA1 LEU 119 HB3 0.01 -0.08 -0.17 -0.04 1.64 1.36 1baiA1 LEU 119 HG 0.01 0.03 -0.13 -0.04 1.64 1.51 1baiA1 LEU 119 HD13 0.01 0.01 -0.39 -0.04 0.93 0.52 1baiA1 LEU 119 HD23 0.01 -0.04 -0.12 -0.04 0.89 0.70 1baiA1 ARG 120 H 0.01 0.30 0.19 -0.55 8.46 8.40 1baiA1 ARG 120 HA 0.00 0.10 0.68 -0.75 4.34 4.38 1baiA1 ARG 120 HB2 0.00 0.00 -0.05 -0.04 1.90 1.81 1baiA1 ARG 120 HB3 0.00 0.05 -0.00 -0.04 1.80 1.81 1baiA1 ARG 120 HG2 0.00 0.13 0.07 -0.04 1.67 1.83 1baiA1 ARG 120 HG3 0.01 -0.05 0.10 -0.04 1.67 1.68 1baiA1 ARG 120 HD2 0.00 -0.08 -0.10 -0.04 3.22 3.00 1baiA1 ARG 120 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.09 1baiA1 LEU 121 H 0.00 0.18 0.09 -0.55 8.37 8.09 1baiA1 LEU 121 HA 0.01 0.09 0.60 -0.75 4.35 4.29 1baiA1 LEU 121 HB2 0.01 0.03 0.02 -0.04 1.64 1.65 1baiA1 LEU 121 HB3 0.00 -0.01 0.17 -0.04 1.64 1.76 1baiA1 LEU 121 HG 0.00 -0.01 -0.12 -0.04 1.64 1.47 1baiA1 LEU 121 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 1baiA1 LEU 121 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1baiA1 THR 122 H 0.01 0.26 0.16 -0.55 8.28 8.15 1baiA1 THR 122 HA 0.00 0.14 0.74 -0.75 4.39 4.52 1baiA1 THR 122 HB 0.00 0.13 -0.26 -0.04 4.32 4.15 1baiA1 THR 122 HG23 0.00 0.05 -0.10 -0.04 1.22 1.13 1baiA1 ASN 123 H 0.00 0.16 0.15 -0.55 8.53 8.30 1baiA1 ASN 123 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 1baiA1 ASN 123 HD22 0.00 0.01 0.00 -0.04 7.74 7.71 1baiA1 ASN 123 HA 0.00 0.24 0.87 -0.75 4.76 5.11 1baiA1 ASN 123 HB2 0.00 0.03 0.16 -0.04 2.88 3.04 1baiA1 ASN 123 HB3 0.00 0.01 -0.03 -0.04 2.79 2.73 1baiA1 LEU 124 H 0.00 -0.01 -0.03 -0.55 8.37 7.78 1baiA1 LEU 124 HA 0.00 0.15 0.31 -0.75 4.35 4.06 1baiA1 LEU 124 HB2 0.00 0.04 0.05 -0.04 1.64 1.69 1baiA1 LEU 124 HB3 0.00 0.06 0.06 -0.04 1.64 1.72 1baiA1 LEU 124 HG 0.00 -0.07 0.06 -0.04 1.64 1.59 1baiA1 LEU 124 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1baiA1 LEU 124 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80