============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 8 1.000 15.745 42.299 40.549 -99.200 -91.000 HIS 12 0.900 16.430 37.213 40.618 -99.200 -91.000 TYR 25 0.840 22.045 31.884 30.592 -99.200 -91.000 PHE 46 1.000 20.664 33.946 35.939 -99.200 -91.000 HIS 48 0.900 18.699 36.252 29.169 -99.200 -91.000 TYR 73 0.840 4.937 48.678 42.195 -99.200 -91.000 TYR 76 0.840 2.099 49.242 32.785 -99.200 -91.000 TYR 92 0.840 27.313 22.802 48.244 -99.200 -91.000 TYR 97 0.840 20.868 25.197 39.212 -99.200 -91.000 HIS 105 0.900 3.020 40.595 30.609 -99.200 -91.000 TYR 115 0.840 8.823 51.688 45.177 -99.200 -91.000 HIS 119 0.900 10.883 38.417 46.188 -99.200 -91.000 PHE 120 1.000 11.630 37.085 38.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8ratA1 LYS 1 HA 0.01 -0.06 0.14 -0.75 4.32 3.66 8ratA1 LYS 1 HB2 0.01 0.05 0.03 -0.04 1.87 1.92 8ratA1 LYS 1 HB3 0.01 -0.02 0.07 -0.04 1.79 1.81 8ratA1 LYS 1 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 8ratA1 LYS 1 HG3 0.01 0.01 -0.07 -0.04 1.46 1.38 8ratA1 LYS 1 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 8ratA1 LYS 1 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 8ratA1 LYS 1 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 8ratA1 LYS 1 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 8ratA1 GLU 2 H 0.01 0.07 0.07 -0.55 8.60 8.20 8ratA1 GLU 2 HA 0.02 -0.02 0.47 -0.75 4.29 4.00 8ratA1 GLU 2 HB2 0.01 0.01 0.12 -0.04 2.09 2.20 8ratA1 GLU 2 HB3 0.02 0.01 0.10 -0.04 1.99 2.07 8ratA1 GLU 2 HG2 0.03 0.15 -0.14 -0.04 2.34 2.33 8ratA1 GLU 2 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.24 8ratA1 THR 3 H 0.02 0.06 0.21 -0.55 8.28 8.02 8ratA1 THR 3 HA 0.02 0.21 0.54 -0.75 4.39 4.40 8ratA1 THR 3 HB 0.02 -0.02 0.19 -0.04 4.32 4.47 8ratA1 THR 3 HG23 0.02 0.06 0.11 -0.04 1.22 1.36 8ratA1 ALA 4 H 0.03 0.19 0.18 -0.55 8.40 8.26 8ratA1 ALA 4 HA 0.06 0.15 0.46 -0.75 4.34 4.25 8ratA1 ALA 4 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 8ratA1 ALA 5 H 0.03 0.04 -0.13 -0.55 8.40 7.80 8ratA1 ALA 5 HA 0.04 0.33 0.33 -0.75 4.34 4.28 8ratA1 ALA 5 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 8ratA1 ALA 6 H 0.05 0.03 -0.18 -0.55 8.40 7.75 8ratA1 ALA 6 HA 0.07 0.05 0.49 -0.75 4.34 4.19 8ratA1 ALA 6 HB3 0.03 0.02 0.08 -0.04 1.41 1.51 8ratA1 LYS 7 H 0.07 0.55 -0.28 -0.55 8.42 8.20 8ratA1 LYS 7 HA 0.02 0.03 0.44 -0.75 4.32 4.06 8ratA1 LYS 7 HB2 0.04 0.04 0.04 -0.04 1.87 1.96 8ratA1 LYS 7 HB3 0.09 0.17 0.16 -0.04 1.79 2.17 8ratA1 LYS 7 HG2 0.02 -0.03 -0.14 -0.04 1.46 1.27 8ratA1 LYS 7 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 8ratA1 LYS 7 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 8ratA1 LYS 7 HD3 0.06 0.02 0.01 -0.04 1.68 1.73 8ratA1 LYS 7 HE2 0.07 -0.00 -0.02 -0.04 2.99 2.99 8ratA1 LYS 7 HE3 0.03 -0.01 0.00 -0.04 2.99 2.98 8ratA1 PHE 8 H 0.23 0.49 -0.15 -0.55 8.34 8.36 8ratA1 PHE 8 HA 0.18 0.00 0.36 -0.75 4.62 4.41 8ratA1 PHE 8 HB2 0.10 0.04 -0.05 -0.04 3.15 3.19 8ratA1 PHE 8 HB3 0.06 0.23 0.13 -0.04 3.06 3.45 8ratA1 PHE 8 HD2 0.09 -0.01 -0.41 -0.04 7.28 6.91 8ratA1 PHE 8 HE2 0.01 -0.05 -0.27 -0.04 7.38 7.03 8ratA1 PHE 8 HZ 0.08 -0.02 -0.15 -0.04 7.32 7.19 8ratA1 GLU 9 H 0.22 0.43 -0.15 -0.55 8.60 8.56 8ratA1 GLU 9 HA 0.09 -0.05 0.49 -0.75 4.29 4.07 8ratA1 GLU 9 HB2 0.08 0.12 0.18 -0.04 2.09 2.43 8ratA1 GLU 9 HB3 0.07 -0.05 0.04 -0.04 1.99 2.01 8ratA1 GLU 9 HG2 0.18 -0.09 0.05 -0.04 2.34 2.44 8ratA1 GLU 9 HG3 0.21 0.19 0.08 -0.04 2.34 2.78 8ratA1 ARG 10 H 0.01 0.52 -0.07 -0.55 8.46 8.36 8ratA1 ARG 10 HA -0.01 0.01 0.48 -0.75 4.34 4.06 8ratA1 ARG 10 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.95 8ratA1 ARG 10 HB3 -0.04 0.04 0.14 -0.04 1.80 1.90 8ratA1 ARG 10 HG2 -0.04 0.13 -0.17 -0.04 1.67 1.54 8ratA1 ARG 10 HG3 -0.01 -0.08 0.08 -0.04 1.67 1.62 8ratA1 ARG 10 HD2 -0.02 0.10 -0.02 -0.04 3.22 3.24 8ratA1 ARG 10 HD3 -0.01 -0.10 0.01 -0.04 3.22 3.08 8ratA1 GLN 11 H -0.20 0.73 0.00 -0.55 8.47 8.46 8ratA1 GLN 11 HA -0.31 0.13 0.86 -0.75 4.36 4.29 8ratA1 GLN 11 HB2 -0.67 0.04 0.10 -0.04 2.15 1.58 8ratA1 GLN 11 HB3 -1.11 -0.09 -0.04 -0.04 2.02 0.75 8ratA1 GLN 11 HG2 -0.25 0.00 0.05 -0.04 2.40 2.17 8ratA1 GLN 11 HG3 -0.18 0.07 0.07 -0.04 2.39 2.31 8ratA1 GLN 11 HE21 -0.04 -0.04 0.02 -0.04 6.97 6.87 8ratA1 GLN 11 HE22 -0.08 0.04 0.02 -0.04 7.69 7.62 8ratA1 HIS 12 H -0.40 0.47 -0.10 -0.55 8.41 7.84 8ratA1 HIS 12 HA -0.61 0.27 1.05 -0.75 4.63 4.58 8ratA1 HIS 12 HB2 -1.16 0.11 0.05 -0.04 3.26 2.22 8ratA1 HIS 12 HB3 -0.59 -0.14 0.09 -0.04 3.20 2.52 8ratA1 HIS 12 HD2 -0.66 0.00 0.00 -0.04 6.97 6.27 8ratA1 HIS 12 HE1 -0.31 -0.06 0.06 -0.04 7.75 7.40 8ratA1 MET 13 H -0.05 0.57 0.14 -0.55 8.47 8.58 8ratA1 MET 13 HA 0.02 0.12 0.92 -0.75 4.52 4.83 8ratA1 MET 13 HB2 0.04 0.23 0.28 -0.04 2.15 2.66 8ratA1 MET 13 HB3 0.06 -0.12 0.04 -0.04 2.03 1.96 8ratA1 MET 13 HG2 0.05 0.04 -0.02 -0.04 2.63 2.66 8ratA1 MET 13 HG3 0.13 -0.09 0.03 -0.04 2.56 2.59 8ratA1 MET 13 HE3 0.08 -0.02 -0.13 -0.04 2.10 1.99 8ratA1 ASP 14 H -0.01 0.85 0.25 -0.55 8.40 8.94 8ratA1 ASP 14 HA 0.03 0.18 0.84 -0.75 4.63 4.92 8ratA1 ASP 14 HB2 -0.04 0.11 -0.17 -0.04 2.71 2.57 8ratA1 ASP 14 HB3 -0.09 -0.01 -0.03 -0.04 2.70 2.52 8ratA1 SER 15 H 0.05 0.19 0.01 -0.55 8.46 8.16 8ratA1 SER 15 HA 0.07 0.15 0.36 -0.75 4.49 4.32 8ratA1 SER 15 HB2 0.04 0.01 0.02 -0.04 3.95 3.98 8ratA1 SER 15 HB3 0.04 -0.04 0.02 -0.04 3.93 3.91 8ratA1 SER 16 H 0.06 0.04 -0.42 -0.55 8.46 7.60 8ratA1 SER 16 HA 0.03 0.11 0.43 -0.75 4.49 4.31 8ratA1 SER 16 HB2 0.02 0.02 0.05 -0.04 3.95 3.99 8ratA1 SER 16 HB3 0.02 -0.03 0.02 -0.04 3.93 3.90 8ratA1 THR 17 H 0.12 0.34 -0.29 -0.55 8.28 7.89 8ratA1 THR 17 HA -0.01 0.13 0.72 -0.75 4.39 4.48 8ratA1 THR 17 HB -0.08 0.04 0.06 -0.04 4.32 4.30 8ratA1 THR 17 HG23 0.05 -0.02 -0.24 -0.04 1.22 0.98 8ratA1 SER 18 H -0.09 0.12 0.14 -0.55 8.46 8.08 8ratA1 SER 18 HA -0.04 0.23 0.61 -0.75 4.49 4.54 8ratA1 SER 18 HB2 -0.07 0.00 0.02 -0.04 3.95 3.87 8ratA1 SER 18 HB3 -0.04 0.01 0.06 -0.04 3.93 3.92 8ratA1 ALA 19 H -0.32 0.15 0.01 -0.55 8.40 7.69 8ratA1 ALA 19 HA -0.85 0.12 0.34 -0.75 4.34 3.19 8ratA1 ALA 19 HB3 -0.21 0.04 -0.04 -0.04 1.41 1.16 8ratA1 ALA 20 H -0.44 0.15 0.06 -0.55 8.40 7.62 8ratA1 ALA 20 HA -0.83 0.03 0.44 -0.75 4.34 3.23 8ratA1 ALA 20 HB3 -0.36 0.01 0.01 -0.04 1.41 1.03 8ratA1 SER 21 H -0.07 0.07 0.19 -0.55 8.46 8.11 8ratA1 SER 21 HA -0.07 0.26 0.69 -0.75 4.49 4.62 8ratA1 SER 21 HB2 -0.03 0.03 0.11 -0.04 3.95 4.02 8ratA1 SER 21 HB3 -0.06 0.07 0.02 -0.04 3.93 3.92 8ratA1 SER 22 H 0.03 0.15 0.10 -0.55 8.46 8.20 8ratA1 SER 22 HA 0.01 0.23 0.58 -0.75 4.49 4.56 8ratA1 SER 22 HB2 0.02 0.04 0.17 -0.04 3.95 4.13 8ratA1 SER 22 HB3 0.02 0.16 -0.19 -0.04 3.93 3.88 8ratA1 SER 23 H 0.02 0.26 0.16 -0.55 8.46 8.35 8ratA1 SER 23 HA 0.05 0.13 0.50 -0.75 4.49 4.42 8ratA1 SER 23 HB2 0.03 0.05 0.18 -0.04 3.95 4.17 8ratA1 SER 23 HB3 0.02 0.06 0.17 -0.04 3.93 4.15 8ratA1 ASN 24 H 0.04 0.05 -0.43 -0.55 8.53 7.65 8ratA1 ASN 24 HA 0.04 0.19 0.60 -0.75 4.76 4.83 8ratA1 ASN 24 HB2 0.02 -0.00 -0.00 -0.04 2.88 2.85 8ratA1 ASN 24 HB3 0.00 0.03 0.03 -0.04 2.79 2.82 8ratA1 ASN 24 HD21 0.01 0.07 -0.04 -0.04 7.03 7.03 8ratA1 ASN 24 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 8ratA1 TYR 25 H 0.15 0.44 -0.36 -0.55 8.29 7.97 8ratA1 TYR 25 HA -0.06 0.08 0.36 -0.75 4.56 4.19 8ratA1 TYR 25 HB2 -0.03 -0.11 0.15 -0.04 3.06 3.02 8ratA1 TYR 25 HB3 -0.01 0.03 0.08 -0.04 2.98 3.04 8ratA1 TYR 25 HD2 -0.04 -0.02 -0.10 -0.04 7.15 6.94 8ratA1 TYR 25 HE2 -0.14 0.06 -0.15 -0.04 6.85 6.57 8ratA1 CYS 26 H 0.17 0.18 -0.19 -0.55 8.50 8.11 8ratA1 CYS 26 HA -0.10 0.08 0.24 -0.75 4.58 4.05 8ratA1 CYS 26 HB2 0.15 0.04 -0.20 -0.04 2.97 2.92 8ratA1 CYS 26 HB3 0.04 0.04 -0.23 -0.04 2.97 2.78 8ratA1 ASN 27 H 0.06 0.12 -0.24 -0.55 8.53 7.93 8ratA1 ASN 27 HA 0.14 0.07 0.39 -0.75 4.76 4.61 8ratA1 ASN 27 HB2 0.03 0.05 0.10 -0.04 2.88 3.02 8ratA1 ASN 27 HB3 0.04 0.07 -0.02 -0.04 2.79 2.83 8ratA1 ASN 27 HD21 0.05 0.02 0.07 -0.04 7.03 7.13 8ratA1 ASN 27 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 8ratA1 GLN 28 H -0.10 0.52 -0.18 -0.55 8.47 8.17 8ratA1 GLN 28 HA -0.08 0.04 0.49 -0.75 4.36 4.06 8ratA1 GLN 28 HB2 -0.18 0.06 0.12 -0.04 2.15 2.11 8ratA1 GLN 28 HB3 -0.15 -0.03 -0.05 -0.04 2.02 1.75 8ratA1 GLN 28 HG2 -0.06 -0.00 0.01 -0.04 2.40 2.30 8ratA1 GLN 28 HG3 -0.05 -0.02 -0.01 -0.04 2.39 2.27 8ratA1 GLN 28 HE21 -0.01 -0.07 -0.05 -0.04 6.97 6.79 8ratA1 GLN 28 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.63 8ratA1 MET 29 H -0.41 0.66 -0.01 -0.55 8.47 8.16 8ratA1 MET 29 HA -0.34 0.03 0.38 -0.75 4.52 3.83 8ratA1 MET 29 HB2 -0.84 0.02 0.02 -0.04 2.15 1.31 8ratA1 MET 29 HB3 -1.04 0.05 -0.09 -0.04 2.03 0.92 8ratA1 MET 29 HG2 -1.12 0.04 0.01 -0.04 2.63 1.52 8ratA1 MET 29 HG3 -1.85 -0.06 -0.11 -0.04 2.56 0.50 8ratA1 MET 29 HE3 -0.54 0.01 -0.08 -0.04 2.10 1.45 8ratA1 MET 30 H -0.18 0.73 -0.08 -0.55 8.47 8.39 8ratA1 MET 30 HA -0.02 0.06 0.32 -0.75 4.52 4.12 8ratA1 MET 30 HB2 -0.20 0.10 -0.03 -0.04 2.15 1.98 8ratA1 MET 30 HB3 -0.22 -0.06 -0.15 -0.04 2.03 1.56 8ratA1 MET 30 HG2 -0.25 0.04 -0.03 -0.04 2.63 2.35 8ratA1 MET 30 HG3 -1.33 -0.06 -0.21 -0.04 2.56 0.91 8ratA1 MET 30 HE3 -0.28 0.01 -0.19 -0.04 2.10 1.60 8ratA1 LYS 31 H -0.07 0.37 -0.40 -0.55 8.42 7.77 8ratA1 LYS 31 HA -0.01 -0.01 0.53 -0.75 4.32 4.07 8ratA1 LYS 31 HB2 -0.00 0.02 0.10 -0.04 1.87 1.95 8ratA1 LYS 31 HB3 -0.04 0.16 0.18 -0.04 1.79 2.05 8ratA1 LYS 31 HG2 -0.03 -0.02 -0.02 -0.04 1.46 1.35 8ratA1 LYS 31 HG3 -0.03 0.01 -0.31 -0.04 1.46 1.09 8ratA1 LYS 31 HD2 -0.01 -0.07 0.04 -0.04 1.69 1.61 8ratA1 LYS 31 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 8ratA1 LYS 31 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 8ratA1 LYS 31 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.86 8ratA1 SER 32 H -0.08 0.63 0.06 -0.55 8.46 8.52 8ratA1 SER 32 HA -0.04 0.01 0.52 -0.75 4.49 4.22 8ratA1 SER 32 HB2 -0.07 -0.06 0.10 -0.04 3.95 3.88 8ratA1 SER 32 HB3 -0.08 0.03 0.14 -0.04 3.93 3.98 8ratA1 ARG 33 H -0.05 0.47 -0.42 -0.55 8.46 7.91 8ratA1 ARG 33 HA -0.02 0.14 0.75 -0.75 4.34 4.45 8ratA1 ARG 33 HB2 0.05 0.02 0.06 -0.04 1.90 1.98 8ratA1 ARG 33 HB3 0.01 0.11 0.17 -0.04 1.80 2.04 8ratA1 ARG 33 HG2 -0.07 -0.11 -0.03 -0.04 1.67 1.43 8ratA1 ARG 33 HG3 0.13 0.00 0.00 -0.04 1.67 1.77 8ratA1 ARG 33 HD2 0.01 0.15 0.15 -0.04 3.22 3.50 8ratA1 ARG 33 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 8ratA1 ASN 34 H -0.02 0.42 -0.54 -0.55 8.53 7.85 8ratA1 ASN 34 HA -0.00 0.04 0.31 -0.75 4.76 4.35 8ratA1 ASN 34 HB2 -0.01 0.16 -0.24 -0.04 2.88 2.75 8ratA1 ASN 34 HB3 0.00 -0.10 0.20 -0.04 2.79 2.86 8ratA1 ASN 34 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.98 8ratA1 ASN 34 HD22 0.00 -0.06 0.06 -0.04 7.74 7.70 8ratA1 LEU 35 H -0.02 0.50 -0.07 -0.55 8.37 8.23 8ratA1 LEU 35 HA -0.02 0.10 0.64 -0.75 4.35 4.32 8ratA1 LEU 35 HB2 -0.06 0.02 0.07 -0.04 1.64 1.63 8ratA1 LEU 35 HB3 -0.07 -0.06 0.13 -0.04 1.64 1.59 8ratA1 LEU 35 HG -0.04 0.02 -0.23 -0.04 1.64 1.35 8ratA1 LEU 35 HD13 -0.14 0.00 0.02 -0.04 0.93 0.77 8ratA1 LEU 35 HD23 -0.11 -0.00 -0.07 -0.04 0.89 0.66 8ratA1 THR 36 H 0.03 0.16 -0.19 -0.55 8.28 7.73 8ratA1 THR 36 HA 0.14 0.39 0.82 -0.75 4.39 4.98 8ratA1 THR 36 HB 0.15 -0.05 0.04 -0.04 4.32 4.42 8ratA1 THR 36 HG23 0.18 -0.01 -0.22 -0.04 1.22 1.13 8ratA1 LYS 37 H 0.06 0.25 -0.32 -0.55 8.42 7.86 8ratA1 LYS 37 HA 0.10 0.08 0.42 -0.75 4.32 4.17 8ratA1 LYS 37 HB2 0.03 0.04 0.10 -0.04 1.87 2.01 8ratA1 LYS 37 HB3 0.04 0.01 0.12 -0.04 1.79 1.92 8ratA1 LYS 37 HG2 0.05 -0.00 -0.03 -0.04 1.46 1.44 8ratA1 LYS 37 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 8ratA1 LYS 37 HD2 0.02 -0.00 0.03 -0.04 1.69 1.70 8ratA1 LYS 37 HD3 0.02 0.04 0.03 -0.04 1.68 1.73 8ratA1 LYS 37 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 8ratA1 LYS 37 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.95 8ratA1 ASP 38 H 0.06 0.10 -0.06 -0.55 8.40 7.95 8ratA1 ASP 38 HA 0.01 0.17 0.62 -0.75 4.63 4.68 8ratA1 ASP 38 HB2 -0.01 0.01 0.02 -0.04 2.71 2.69 8ratA1 ASP 38 HB3 -0.05 -0.00 -0.03 -0.04 2.70 2.58 8ratA1 ARG 39 H 0.05 0.24 -0.07 -0.55 8.46 8.13 8ratA1 ARG 39 HA -0.46 0.07 0.29 -0.75 4.34 3.49 8ratA1 ARG 39 HB2 -0.08 -0.00 0.02 -0.04 1.90 1.79 8ratA1 ARG 39 HB3 -0.17 0.14 -0.08 -0.04 1.80 1.65 8ratA1 ARG 39 HG2 -0.02 -0.15 -0.18 -0.04 1.67 1.28 8ratA1 ARG 39 HG3 0.00 0.06 -0.44 -0.04 1.67 1.26 8ratA1 ARG 39 HD2 -0.05 0.03 -0.13 -0.04 3.22 3.02 8ratA1 ARG 39 HD3 -0.02 -0.03 -0.12 -0.04 3.22 3.02 8ratA1 CYS 40 H 0.10 0.12 0.04 -0.55 8.50 8.22 8ratA1 CYS 40 HA 0.21 0.07 0.55 -0.75 4.58 4.65 8ratA1 CYS 40 HB2 0.07 0.01 0.07 -0.04 2.97 3.08 8ratA1 CYS 40 HB3 0.06 0.06 -0.09 -0.04 2.97 2.96 8ratA1 LYS 41 H 0.15 0.24 0.11 -0.55 8.42 8.37 8ratA1 LYS 41 HA 0.06 0.05 0.46 -0.75 4.32 4.13 8ratA1 LYS 41 HB2 0.03 0.18 0.18 -0.04 1.87 2.21 8ratA1 LYS 41 HB3 0.04 -0.07 0.07 -0.04 1.79 1.78 8ratA1 LYS 41 HG2 0.01 0.08 -0.03 -0.04 1.46 1.48 8ratA1 LYS 41 HG3 0.02 -0.04 0.11 -0.04 1.46 1.50 8ratA1 LYS 41 HD2 -0.05 -0.00 0.08 -0.04 1.69 1.67 8ratA1 LYS 41 HD3 -0.10 -0.04 0.02 -0.04 1.68 1.52 8ratA1 LYS 41 HE2 -0.06 0.27 0.20 -0.04 2.99 3.36 8ratA1 LYS 41 HE3 -0.01 -0.06 0.08 -0.04 2.99 2.96 8ratA1 PRO 42 HA 0.10 0.05 0.38 -0.51 4.44 4.46 8ratA1 PRO 42 HB2 0.05 0.00 -0.08 -0.04 2.28 2.22 8ratA1 PRO 42 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 8ratA1 PRO 42 HG2 0.04 0.01 0.10 -0.04 2.03 2.15 8ratA1 PRO 42 HG3 0.03 0.03 0.10 -0.04 2.03 2.16 8ratA1 PRO 42 HD2 0.05 0.08 0.26 -0.04 3.68 4.02 8ratA1 PRO 42 HD3 0.05 0.24 0.28 -0.04 3.65 4.18 8ratA1 VAL 43 H 0.07 0.22 -0.04 -0.55 8.24 7.94 8ratA1 VAL 43 HA 0.09 0.32 0.82 -0.75 4.13 4.61 8ratA1 VAL 43 HB 0.03 0.03 0.10 -0.04 2.12 2.24 8ratA1 VAL 43 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.83 8ratA1 VAL 43 HG23 0.04 -0.01 -0.06 -0.04 0.95 0.87 8ratA1 ASN 44 H -0.04 0.60 0.33 -0.55 8.53 8.88 8ratA1 ASN 44 HA -0.15 0.09 0.60 -0.75 4.76 4.55 8ratA1 ASN 44 HB2 -0.21 0.05 -0.24 -0.04 2.88 2.45 8ratA1 ASN 44 HB3 -0.30 -0.09 -0.10 -0.04 2.79 2.26 8ratA1 ASN 44 HD21 -1.27 0.73 0.09 -0.04 7.03 6.53 8ratA1 ASN 44 HD22 -1.20 -0.19 -0.16 -0.04 7.74 6.15 8ratA1 THR 45 H -0.35 0.23 0.17 -0.55 8.28 7.78 8ratA1 THR 45 HA -0.22 0.31 1.01 -0.75 4.39 4.74 8ratA1 THR 45 HB -1.35 -0.02 0.04 -0.04 4.32 2.94 8ratA1 THR 45 HG23 -0.31 -0.00 -0.19 -0.04 1.22 0.67 8ratA1 PHE 46 H -0.02 0.63 0.37 -0.55 8.34 8.76 8ratA1 PHE 46 HA -0.19 0.33 0.94 -0.75 4.62 4.95 8ratA1 PHE 46 HB2 -0.07 -0.15 -0.04 -0.04 3.15 2.85 8ratA1 PHE 46 HB3 -0.24 0.00 -0.24 -0.04 3.06 2.55 8ratA1 PHE 46 HD2 -0.05 -0.04 -0.35 -0.04 7.28 6.80 8ratA1 PHE 46 HE2 -0.18 0.03 -0.22 -0.04 7.38 6.97 8ratA1 PHE 46 HZ -0.21 0.01 -0.28 -0.04 7.32 6.79 8ratA1 VAL 47 H -0.05 0.78 0.36 -0.55 8.24 8.79 8ratA1 VAL 47 HA -0.06 0.16 0.82 -0.75 4.13 4.31 8ratA1 VAL 47 HB 0.03 0.02 0.11 -0.04 2.12 2.23 8ratA1 VAL 47 HG13 0.08 -0.03 -0.16 -0.04 0.97 0.83 8ratA1 VAL 47 HG23 0.05 0.03 -0.20 -0.04 0.95 0.79 8ratA1 HIS 48 H 0.06 0.79 0.23 -0.55 8.41 8.94 8ratA1 HIS 48 HA 0.03 0.33 0.70 -0.75 4.63 4.94 8ratA1 HIS 48 HB2 -0.01 0.01 0.14 -0.04 3.26 3.36 8ratA1 HIS 48 HB3 -0.02 0.10 0.13 -0.04 3.20 3.37 8ratA1 HIS 48 HD2 -0.05 -0.02 -0.47 -0.04 6.97 6.39 8ratA1 HIS 48 HE1 -0.20 -0.05 -0.28 -0.04 7.75 7.17 8ratA1 GLU 49 H 0.07 0.31 -0.24 -0.55 8.60 8.19 8ratA1 GLU 49 HA 0.06 0.16 0.66 -0.75 4.29 4.41 8ratA1 GLU 49 HB2 0.07 -0.00 -0.15 -0.04 2.09 1.97 8ratA1 GLU 49 HB3 0.06 -0.06 0.06 -0.04 1.99 2.01 8ratA1 GLU 49 HG2 0.08 -0.01 -0.46 -0.04 2.34 1.90 8ratA1 GLU 49 HG3 0.06 -0.00 -0.10 -0.04 2.34 2.26 8ratA1 SER 50 H 0.04 0.13 0.13 -0.55 8.46 8.22 8ratA1 SER 50 HA 0.04 0.14 0.53 -0.75 4.49 4.45 8ratA1 SER 50 HB2 0.03 -0.03 0.13 -0.04 3.95 4.04 8ratA1 SER 50 HB3 0.03 0.14 0.14 -0.04 3.93 4.20 8ratA1 LEU 51 H 0.05 0.19 0.20 -0.55 8.37 8.27 8ratA1 LEU 51 HA 0.08 0.12 0.42 -0.75 4.35 4.22 8ratA1 LEU 51 HB2 0.05 0.02 0.21 -0.04 1.64 1.88 8ratA1 LEU 51 HB3 0.04 0.01 0.09 -0.04 1.64 1.74 8ratA1 LEU 51 HG 0.08 0.06 0.06 -0.04 1.64 1.79 8ratA1 LEU 51 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 8ratA1 LEU 51 HD23 0.12 0.00 0.03 -0.04 0.89 1.01 8ratA1 ALA 52 H 0.03 0.11 -0.10 -0.55 8.40 7.89 8ratA1 ALA 52 HA 0.02 0.09 0.42 -0.75 4.34 4.12 8ratA1 ALA 52 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 8ratA1 ASP 53 H 0.04 0.11 -0.39 -0.55 8.40 7.61 8ratA1 ASP 53 HA 0.02 0.11 0.45 -0.75 4.63 4.46 8ratA1 ASP 53 HB2 0.04 0.07 0.06 -0.04 2.71 2.84 8ratA1 ASP 53 HB3 0.04 0.03 0.01 -0.04 2.70 2.74 8ratA1 VAL 54 H 0.05 0.31 -0.23 -0.55 8.24 7.82 8ratA1 VAL 54 HA 0.05 0.07 0.45 -0.75 4.13 3.95 8ratA1 VAL 54 HB 0.13 0.04 0.06 -0.04 2.12 2.31 8ratA1 VAL 54 HG13 0.22 -0.00 -0.16 -0.04 0.97 0.99 8ratA1 VAL 54 HG23 0.11 0.02 -0.13 -0.04 0.95 0.91 8ratA1 GLN 55 H 0.02 0.68 0.03 -0.55 8.47 8.65 8ratA1 GLN 55 HA -0.09 0.04 0.59 -0.75 4.36 4.14 8ratA1 GLN 55 HB2 -0.01 0.05 0.09 -0.04 2.15 2.24 8ratA1 GLN 55 HB3 -0.04 0.02 -0.01 -0.04 2.02 1.95 8ratA1 GLN 55 HG2 -0.04 -0.01 0.04 -0.04 2.40 2.36 8ratA1 GLN 55 HG3 0.01 0.04 0.05 -0.04 2.39 2.46 8ratA1 GLN 55 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.86 8ratA1 GLN 55 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 8ratA1 ALA 56 H -0.01 0.46 -0.35 -0.55 8.40 7.94 8ratA1 ALA 56 HA -0.04 0.03 0.36 -0.75 4.34 3.94 8ratA1 ALA 56 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 8ratA1 VAL 57 H -0.06 0.42 -0.62 -0.55 8.24 7.43 8ratA1 VAL 57 HA -0.11 -0.02 0.33 -0.75 4.13 3.57 8ratA1 VAL 57 HB -0.08 0.12 -0.00 -0.04 2.12 2.11 8ratA1 VAL 57 HG13 -0.05 -0.03 -0.27 -0.04 0.97 0.59 8ratA1 VAL 57 HG23 -0.02 -0.00 0.07 -0.04 0.95 0.96 8ratA1 CYS 58 H -0.18 0.46 -0.39 -0.55 8.50 7.85 8ratA1 CYS 58 HA -0.65 0.04 0.21 -0.75 4.58 3.42 8ratA1 CYS 58 HB2 -0.20 0.18 -0.02 -0.04 2.97 2.89 8ratA1 CYS 58 HB3 -0.44 -0.05 -0.07 -0.04 2.97 2.37 8ratA1 SER 59 H -0.18 0.42 -0.66 -0.55 8.46 7.50 8ratA1 SER 59 HA -0.15 0.15 0.77 -0.75 4.49 4.51 8ratA1 SER 59 HB2 -0.02 -0.05 0.15 -0.04 3.95 3.99 8ratA1 SER 59 HB3 -0.06 -0.05 -0.04 -0.04 3.93 3.74 8ratA1 GLN 60 H -0.19 0.57 -0.22 -0.55 8.47 8.09 8ratA1 GLN 60 HA -0.20 0.11 0.75 -0.75 4.36 4.26 8ratA1 GLN 60 HB2 -0.33 0.16 0.16 -0.04 2.15 2.10 8ratA1 GLN 60 HB3 -1.31 -0.11 0.26 -0.04 2.02 0.83 8ratA1 GLN 60 HG2 -0.22 -0.01 -0.03 -0.04 2.40 2.10 8ratA1 GLN 60 HG3 -0.14 0.13 -0.20 -0.04 2.39 2.14 8ratA1 GLN 60 HE21 0.02 -0.02 -0.12 -0.04 6.97 6.81 8ratA1 GLN 60 HE22 0.01 0.09 -0.19 -0.04 7.69 7.57 8ratA1 LYS 61 H -0.47 0.30 0.19 -0.55 8.42 7.88 8ratA1 LYS 61 HA 0.09 0.07 0.60 -0.75 4.32 4.32 8ratA1 LYS 61 HB2 0.10 -0.03 0.10 -0.04 1.87 2.00 8ratA1 LYS 61 HB3 -0.04 -0.05 0.15 -0.04 1.79 1.81 8ratA1 LYS 61 HG2 -0.01 0.10 -0.39 -0.04 1.46 1.12 8ratA1 LYS 61 HG3 0.07 0.00 -0.01 -0.04 1.46 1.48 8ratA1 LYS 61 HD2 0.09 -0.02 -0.02 -0.04 1.69 1.70 8ratA1 LYS 61 HD3 0.01 -0.04 -0.07 -0.04 1.68 1.53 8ratA1 LYS 61 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.90 8ratA1 LYS 61 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 8ratA1 ASN 62 H 0.07 0.13 0.24 -0.55 8.53 8.42 8ratA1 ASN 62 HA -0.68 0.29 0.62 -0.75 4.76 4.23 8ratA1 ASN 62 HB2 0.02 0.04 0.12 -0.04 2.88 3.02 8ratA1 ASN 62 HB3 -0.04 -0.10 0.18 -0.04 2.79 2.79 8ratA1 ASN 62 HD21 -0.28 0.49 0.21 -0.04 7.03 7.40 8ratA1 ASN 62 HD22 -1.02 0.22 0.12 -0.04 7.74 7.01 8ratA1 VAL 63 H -0.35 0.76 0.18 -0.55 8.24 8.29 8ratA1 VAL 63 HA -0.10 0.10 0.61 -0.75 4.13 3.98 8ratA1 VAL 63 HB -0.08 -0.00 -0.00 -0.04 2.12 2.00 8ratA1 VAL 63 HG13 -0.06 0.01 -0.33 -0.04 0.97 0.54 8ratA1 VAL 63 HG23 -0.11 -0.00 -0.39 -0.04 0.95 0.41 8ratA1 ALA 64 H -0.07 0.10 0.08 -0.55 8.40 7.97 8ratA1 ALA 64 HA -0.08 0.18 0.65 -0.75 4.34 4.35 8ratA1 ALA 64 HB3 -0.04 -0.00 0.00 -0.04 1.41 1.33 8ratA1 CYS 65 H -0.05 0.70 0.18 -0.55 8.50 8.78 8ratA1 CYS 65 HA -0.03 0.11 0.34 -0.75 4.58 4.24 8ratA1 CYS 65 HB2 -0.02 -0.21 0.02 -0.04 2.97 2.72 8ratA1 CYS 65 HB3 0.02 -0.01 0.07 -0.04 2.97 3.00 8ratA1 LYS 66 H 0.01 0.15 0.06 -0.55 8.42 8.09 8ratA1 LYS 66 HA -0.01 0.15 0.41 -0.75 4.32 4.12 8ratA1 LYS 66 HB2 0.03 -0.03 0.08 -0.04 1.87 1.91 8ratA1 LYS 66 HB3 0.02 0.05 -0.02 -0.04 1.79 1.79 8ratA1 LYS 66 HG2 0.00 0.03 0.01 -0.04 1.46 1.46 8ratA1 LYS 66 HG3 -0.00 -0.05 -0.01 -0.04 1.46 1.36 8ratA1 LYS 66 HD2 0.02 0.20 0.01 -0.04 1.69 1.89 8ratA1 LYS 66 HD3 0.03 -0.02 0.02 -0.04 1.68 1.68 8ratA1 LYS 66 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 8ratA1 LYS 66 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 8ratA1 ASN 67 H -0.00 0.00 -0.26 -0.55 8.53 7.72 8ratA1 ASN 67 HA -0.01 0.19 0.55 -0.75 4.76 4.74 8ratA1 ASN 67 HB2 -0.02 0.07 0.10 -0.04 2.88 2.99 8ratA1 ASN 67 HB3 -0.01 0.01 0.04 -0.04 2.79 2.79 8ratA1 ASN 67 HD21 -0.05 -0.02 -0.05 -0.04 7.03 6.87 8ratA1 ASN 67 HD22 -0.04 0.07 -0.02 -0.04 7.74 7.71 8ratA1 GLY 68 H -0.02 0.39 -0.52 -0.55 8.43 7.73 8ratA1 GLY 68 HA2 -0.02 0.08 0.18 -0.51 4.01 3.74 8ratA1 GLY 68 HA3 -0.02 0.17 0.56 -0.51 4.01 4.21 8ratA1 GLN 69 H -0.03 -0.04 -0.27 -0.55 8.47 7.59 8ratA1 GLN 69 HA -0.02 0.12 0.33 -0.75 4.36 4.03 8ratA1 GLN 69 HB2 -0.04 -0.08 0.03 -0.04 2.15 2.02 8ratA1 GLN 69 HB3 -0.03 -0.08 0.01 -0.04 2.02 1.88 8ratA1 GLN 69 HG2 -0.02 0.06 0.01 -0.04 2.40 2.40 8ratA1 GLN 69 HG3 -0.03 0.04 -0.06 -0.04 2.39 2.30 8ratA1 GLN 69 HE21 -0.06 0.04 -0.05 -0.04 6.97 6.86 8ratA1 GLN 69 HE22 -0.03 -0.08 -0.04 -0.04 7.69 7.50 8ratA1 THR 70 H -0.02 0.14 0.19 -0.55 8.28 8.04 8ratA1 THR 70 HA -0.08 0.23 0.84 -0.75 4.39 4.63 8ratA1 THR 70 HB -0.05 0.05 0.16 -0.04 4.32 4.43 8ratA1 THR 70 HG23 -0.04 0.03 -0.07 -0.04 1.22 1.11 8ratA1 ASN 71 H -0.03 -0.02 -0.13 -0.55 8.53 7.80 8ratA1 ASN 71 HA -0.00 0.30 0.84 -0.75 4.76 5.15 8ratA1 ASN 71 HB2 0.17 0.18 0.27 -0.04 2.88 3.46 8ratA1 ASN 71 HB3 0.08 -0.03 0.08 -0.04 2.79 2.88 8ratA1 ASN 71 HD21 0.00 -0.09 -0.04 -0.04 7.03 6.86 8ratA1 ASN 71 HD22 0.04 0.48 0.15 -0.04 7.74 8.38 8ratA1 CYS 72 H -0.20 0.28 -0.35 -0.55 8.50 7.68 8ratA1 CYS 72 HA -0.07 0.22 0.83 -0.75 4.58 4.80 8ratA1 CYS 72 HB2 -0.11 0.09 -0.21 -0.04 2.97 2.70 8ratA1 CYS 72 HB3 -0.12 0.01 -0.29 -0.04 2.97 2.53 8ratA1 TYR 73 H -0.03 0.52 0.29 -0.55 8.29 8.51 8ratA1 TYR 73 HA -0.07 0.33 0.82 -0.75 4.56 4.89 8ratA1 TYR 73 HB2 -0.12 -0.14 -0.21 -0.04 3.06 2.55 8ratA1 TYR 73 HB3 -0.12 0.15 -0.27 -0.04 2.98 2.70 8ratA1 TYR 73 HD2 -0.08 -0.02 -0.51 -0.04 7.15 6.50 8ratA1 TYR 73 HE2 0.08 -0.04 -0.11 -0.04 6.85 6.74 8ratA1 GLN 74 H -0.03 0.93 0.26 -0.55 8.47 9.08 8ratA1 GLN 74 HA -0.05 0.26 1.08 -0.75 4.36 4.90 8ratA1 GLN 74 HB2 -0.07 -0.06 -0.09 -0.04 2.15 1.89 8ratA1 GLN 74 HB3 -0.06 0.03 0.05 -0.04 2.02 1.99 8ratA1 GLN 74 HG2 -0.04 0.26 -0.27 -0.04 2.40 2.31 8ratA1 GLN 74 HG3 -0.03 -0.10 -0.12 -0.04 2.39 2.11 8ratA1 GLN 74 HE21 -0.16 -0.04 -0.07 -0.04 6.97 6.66 8ratA1 GLN 74 HE22 -0.23 0.17 -0.11 -0.04 7.69 7.49 8ratA1 SER 75 H -0.00 0.50 0.34 -0.55 8.46 8.75 8ratA1 SER 75 HA -0.09 -0.00 0.53 -0.75 4.49 4.17 8ratA1 SER 75 HB2 0.06 -0.01 0.11 -0.04 3.95 4.06 8ratA1 SER 75 HB3 0.02 0.01 0.19 -0.04 3.93 4.10 8ratA1 TYR 76 H -0.07 0.11 0.24 -0.55 8.29 8.01 8ratA1 TYR 76 HA 0.06 0.10 0.52 -0.75 4.56 4.49 8ratA1 TYR 76 HB2 0.05 -0.05 0.16 -0.04 3.06 3.18 8ratA1 TYR 76 HB3 0.05 0.01 0.06 -0.04 2.98 3.06 8ratA1 TYR 76 HD2 0.03 0.01 0.04 -0.04 7.15 7.19 8ratA1 TYR 76 HE2 0.02 0.05 0.01 -0.04 6.85 6.90 8ratA1 SER 77 H 0.19 0.01 -0.04 -0.55 8.46 8.07 8ratA1 SER 77 HA 0.12 0.15 0.73 -0.75 4.49 4.74 8ratA1 SER 77 HB2 0.09 -0.07 0.05 -0.04 3.95 3.97 8ratA1 SER 77 HB3 0.03 0.25 -0.08 -0.04 3.93 4.09 8ratA1 THR 78 H -0.13 0.10 0.09 -0.55 8.28 7.79 8ratA1 THR 78 HA -0.38 0.07 0.13 -0.75 4.39 3.45 8ratA1 THR 78 HB -0.19 -0.05 -0.30 -0.04 4.32 3.74 8ratA1 THR 78 HG23 -0.44 0.01 -0.09 -0.04 1.22 0.66 8ratA1 MET 79 H -0.04 0.65 0.27 -0.55 8.47 8.81 8ratA1 MET 79 HA 0.01 0.18 0.88 -0.75 4.52 4.83 8ratA1 MET 79 HB2 0.06 0.00 -0.06 -0.04 2.15 2.11 8ratA1 MET 79 HB3 0.06 0.01 -0.04 -0.04 2.03 2.01 8ratA1 MET 79 HG2 0.03 0.10 -0.23 -0.04 2.63 2.49 8ratA1 MET 79 HG3 0.03 0.03 -0.36 -0.04 2.56 2.22 8ratA1 MET 79 HE3 0.04 0.02 -0.14 -0.04 2.10 1.98 8ratA1 SER 80 H 0.05 0.18 0.14 -0.55 8.46 8.28 8ratA1 SER 80 HA 0.04 0.15 0.83 -0.75 4.49 4.76 8ratA1 SER 80 HB2 0.02 -0.05 0.21 -0.04 3.95 4.10 8ratA1 SER 80 HB3 0.10 0.10 0.29 -0.04 3.93 4.38 8ratA1 ILE 81 H 0.08 0.71 0.46 -0.55 8.25 8.94 8ratA1 ILE 81 HA 0.09 0.24 1.04 -0.75 4.18 4.79 8ratA1 ILE 81 HB 0.01 0.10 0.02 -0.04 1.89 1.98 8ratA1 ILE 81 HG12 0.06 0.01 -0.15 -0.04 1.49 1.36 8ratA1 ILE 81 HG13 0.05 -0.04 -0.28 -0.04 1.21 0.90 8ratA1 ILE 81 HG23 0.09 -0.00 -0.36 -0.04 0.93 0.61 8ratA1 ILE 81 HD13 0.08 -0.01 -0.20 -0.04 0.88 0.72 8ratA1 THR 82 H 0.06 0.69 0.34 -0.55 8.28 8.82 8ratA1 THR 82 HA 0.07 0.24 1.02 -0.75 4.39 4.97 8ratA1 THR 82 HB 0.29 -0.02 0.09 -0.04 4.32 4.64 8ratA1 THR 82 HG23 0.18 -0.01 -0.16 -0.04 1.22 1.18 8ratA1 ASP 83 H 0.06 0.70 0.31 -0.55 8.40 8.92 8ratA1 ASP 83 HA -0.00 0.20 0.97 -0.75 4.63 5.05 8ratA1 ASP 83 HB2 0.04 -0.00 0.08 -0.04 2.71 2.80 8ratA1 ASP 83 HB3 0.04 0.03 -0.10 -0.04 2.70 2.63 8ratA1 CYS 84 H 0.02 0.71 0.35 -0.55 8.50 9.03 8ratA1 CYS 84 HA 0.14 0.26 0.95 -0.75 4.58 5.17 8ratA1 CYS 84 HB2 -0.07 0.04 0.08 -0.04 2.97 2.99 8ratA1 CYS 84 HB3 -0.08 -0.04 -0.13 -0.04 2.97 2.68 8ratA1 ARG 85 H 0.19 0.45 0.28 -0.55 8.46 8.83 8ratA1 ARG 85 HA 0.16 0.27 0.97 -0.75 4.34 4.98 8ratA1 ARG 85 HB2 0.07 -0.00 0.01 -0.04 1.90 1.93 8ratA1 ARG 85 HB3 0.07 0.06 0.13 -0.04 1.80 2.02 8ratA1 ARG 85 HG2 0.07 -0.05 -0.32 -0.04 1.67 1.33 8ratA1 ARG 85 HG3 0.07 -0.01 -0.05 -0.04 1.67 1.63 8ratA1 ARG 85 HD2 0.04 -0.02 -0.04 -0.04 3.22 3.15 8ratA1 ARG 85 HD3 0.04 0.04 -0.01 -0.04 3.22 3.26 8ratA1 GLU 86 H 0.09 0.63 0.31 -0.55 8.60 9.09 8ratA1 GLU 86 HA -0.46 0.18 0.65 -0.75 4.29 3.90 8ratA1 GLU 86 HB2 -0.05 0.12 0.24 -0.04 2.09 2.35 8ratA1 GLU 86 HB3 -0.06 -0.05 0.12 -0.04 1.99 1.96 8ratA1 GLU 86 HG2 -0.19 0.10 0.12 -0.04 2.34 2.32 8ratA1 GLU 86 HG3 -0.48 -0.05 0.08 -0.04 2.34 1.84 8ratA1 THR 87 H -0.20 0.49 0.31 -0.55 8.28 8.32 8ratA1 THR 87 HA -0.03 0.18 0.74 -0.75 4.39 4.53 8ratA1 THR 87 HB -0.02 -0.04 0.11 -0.04 4.32 4.32 8ratA1 THR 87 HG23 -0.02 0.03 -0.22 -0.04 1.22 0.98 8ratA1 GLY 88 H -0.02 0.15 0.15 -0.55 8.43 8.17 8ratA1 GLY 88 HA2 -0.02 0.15 0.42 -0.51 4.01 4.04 8ratA1 GLY 88 HA3 -0.01 0.03 0.33 -0.51 4.01 3.84 8ratA1 SER 89 H -0.03 -0.05 -0.36 -0.55 8.46 7.48 8ratA1 SER 89 HA -0.02 0.23 0.76 -0.75 4.49 4.70 8ratA1 SER 89 HB2 -0.03 -0.08 -0.04 -0.04 3.95 3.76 8ratA1 SER 89 HB3 -0.02 0.04 0.02 -0.04 3.93 3.93 8ratA1 SER 90 H -0.07 0.35 -0.30 -0.55 8.46 7.90 8ratA1 SER 90 HA -0.08 0.10 0.53 -0.75 4.49 4.28 8ratA1 SER 90 HB2 -0.20 -0.00 0.31 -0.04 3.95 4.02 8ratA1 SER 90 HB3 -0.11 0.16 0.16 -0.04 3.93 4.09 8ratA1 LYS 91 H -0.04 0.55 0.01 -0.55 8.42 8.40 8ratA1 LYS 91 HA 0.02 0.05 0.66 -0.75 4.32 4.30 8ratA1 LYS 91 HB2 -0.00 0.08 -0.21 -0.04 1.87 1.69 8ratA1 LYS 91 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 8ratA1 LYS 91 HG2 0.04 0.15 -0.20 -0.04 1.46 1.40 8ratA1 LYS 91 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.38 8ratA1 LYS 91 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 8ratA1 LYS 91 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 8ratA1 LYS 91 HE2 -0.01 0.41 -0.38 -0.04 2.99 2.97 8ratA1 LYS 91 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 8ratA1 TYR 92 H 0.14 0.12 0.01 -0.55 8.29 8.02 8ratA1 TYR 92 HA -0.00 -0.03 0.18 -0.75 4.56 3.96 8ratA1 TYR 92 HB2 -0.00 -0.08 0.07 -0.04 3.06 3.01 8ratA1 TYR 92 HB3 -0.00 0.03 0.07 -0.04 2.98 3.04 8ratA1 TYR 92 HD2 0.01 -0.08 -0.27 -0.04 7.15 6.76 8ratA1 TYR 92 HE2 0.01 0.11 -0.27 -0.04 6.85 6.66 8ratA1 PRO 93 HA -1.19 0.04 0.26 -0.51 4.44 3.04 8ratA1 PRO 93 HB2 -0.43 0.04 0.12 -0.04 2.28 1.96 8ratA1 PRO 93 HB3 -1.10 0.07 0.07 -0.04 2.02 1.01 8ratA1 PRO 93 HG2 -0.20 0.01 -0.01 -0.04 2.03 1.79 8ratA1 PRO 93 HG3 -0.20 0.02 0.06 -0.04 2.03 1.87 8ratA1 PRO 93 HD2 -0.14 0.08 0.22 -0.04 3.68 3.81 8ratA1 PRO 93 HD3 -0.14 0.12 0.30 -0.04 3.65 3.89 8ratA1 ASN 94 H -0.14 0.65 0.02 -0.55 8.53 8.51 8ratA1 ASN 94 HA -0.07 0.12 0.62 -0.75 4.76 4.68 8ratA1 ASN 94 HB2 -0.05 0.08 0.18 -0.04 2.88 3.04 8ratA1 ASN 94 HB3 -0.04 -0.04 0.06 -0.04 2.79 2.72 8ratA1 ASN 94 HD21 -0.06 -0.01 -0.08 -0.04 7.03 6.83 8ratA1 ASN 94 HD22 -0.06 0.03 -0.04 -0.04 7.74 7.63 8ratA1 CYS 95 H -0.04 0.41 -0.24 -0.55 8.50 8.09 8ratA1 CYS 95 HA -0.06 -0.05 0.24 -0.75 4.58 3.95 8ratA1 CYS 95 HB2 0.20 0.03 -0.05 -0.04 2.97 3.10 8ratA1 CYS 95 HB3 0.02 0.02 -0.10 -0.04 2.97 2.88 8ratA1 ALA 96 H -0.28 0.16 0.20 -0.55 8.40 7.93 8ratA1 ALA 96 HA -0.01 0.12 0.75 -0.75 4.34 4.45 8ratA1 ALA 96 HB3 -0.07 0.02 -0.09 -0.04 1.41 1.23 8ratA1 TYR 97 H 0.10 0.20 0.12 -0.55 8.29 8.16 8ratA1 TYR 97 HA 0.02 0.33 1.09 -0.75 4.56 5.25 8ratA1 TYR 97 HB2 0.03 -0.17 -0.26 -0.04 3.06 2.62 8ratA1 TYR 97 HB3 0.05 0.05 -0.24 -0.04 2.98 2.80 8ratA1 TYR 97 HD2 0.02 -0.06 -0.54 -0.04 7.15 6.53 8ratA1 TYR 97 HE2 0.02 0.12 -0.30 -0.04 6.85 6.64 8ratA1 LYS 98 H 0.13 0.87 0.30 -0.55 8.42 9.16 8ratA1 LYS 98 HA 0.07 0.07 0.70 -0.75 4.32 4.41 8ratA1 LYS 98 HB2 0.04 -0.03 0.08 -0.04 1.87 1.93 8ratA1 LYS 98 HB3 0.07 0.07 0.21 -0.04 1.79 2.10 8ratA1 LYS 98 HG2 0.04 -0.00 -0.02 -0.04 1.46 1.44 8ratA1 LYS 98 HG3 0.05 -0.01 -0.20 -0.04 1.46 1.27 8ratA1 LYS 98 HD2 0.04 0.01 -0.03 -0.04 1.69 1.66 8ratA1 LYS 98 HD3 0.05 0.07 0.01 -0.04 1.68 1.77 8ratA1 LYS 98 HE2 0.04 -0.02 0.09 -0.04 2.99 3.05 8ratA1 LYS 98 HE3 0.03 -0.01 0.04 -0.04 2.99 3.00 8ratA1 THR 99 H 0.08 0.20 0.24 -0.55 8.28 8.25 8ratA1 THR 99 HA 0.13 0.21 0.79 -0.75 4.39 4.77 8ratA1 THR 99 HB 0.08 0.01 0.21 -0.04 4.32 4.58 8ratA1 THR 99 HG23 0.10 0.01 -0.16 -0.04 1.22 1.13 8ratA1 THR 100 H 0.08 0.62 0.33 -0.55 8.28 8.77 8ratA1 THR 100 HA 0.03 0.11 0.86 -0.75 4.39 4.63 8ratA1 THR 100 HB 0.05 -0.02 0.08 -0.04 4.32 4.39 8ratA1 THR 100 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 8ratA1 GLN 101 H 0.01 0.15 0.18 -0.55 8.47 8.26 8ratA1 GLN 101 HA 0.00 0.18 0.87 -0.75 4.36 4.66 8ratA1 GLN 101 HB2 -0.02 0.01 0.06 -0.04 2.15 2.15 8ratA1 GLN 101 HB3 -0.05 0.04 0.16 -0.04 2.02 2.13 8ratA1 GLN 101 HG2 -0.09 -0.08 -0.00 -0.04 2.40 2.19 8ratA1 GLN 101 HG3 -0.03 -0.06 0.04 -0.04 2.39 2.30 8ratA1 GLN 101 HE21 -0.09 -0.03 0.00 -0.04 6.97 6.81 8ratA1 GLN 101 HE22 -0.14 0.08 0.10 -0.04 7.69 7.69 8ratA1 ALA 102 H 0.02 0.69 0.46 -0.55 8.40 9.03 8ratA1 ALA 102 HA 0.01 0.11 0.51 -0.75 4.34 4.22 8ratA1 ALA 102 HB3 0.03 0.01 -0.09 -0.04 1.41 1.32 8ratA1 ASN 103 H 0.01 0.27 0.10 -0.55 8.53 8.37 8ratA1 ASN 103 HA 0.01 0.36 0.79 -0.75 4.76 5.17 8ratA1 ASN 103 HB2 -0.00 -0.02 -0.04 -0.04 2.88 2.78 8ratA1 ASN 103 HB3 -0.01 -0.01 0.13 -0.04 2.79 2.86 8ratA1 ASN 103 HD21 -0.00 -0.02 -0.16 -0.04 7.03 6.81 8ratA1 ASN 103 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.70 8ratA1 LYS 104 H 0.00 0.58 0.29 -0.55 8.42 8.75 8ratA1 LYS 104 HA -0.03 0.15 0.76 -0.75 4.32 4.45 8ratA1 LYS 104 HB2 0.07 0.02 -0.14 -0.04 1.87 1.77 8ratA1 LYS 104 HB3 0.07 -0.16 0.08 -0.04 1.79 1.74 8ratA1 LYS 104 HG2 0.03 0.40 -0.18 -0.04 1.46 1.67 8ratA1 LYS 104 HG3 0.04 -0.12 -0.41 -0.04 1.46 0.93 8ratA1 LYS 104 HD2 0.06 -0.01 -0.09 -0.04 1.69 1.61 8ratA1 LYS 104 HD3 0.04 0.04 -0.06 -0.04 1.68 1.67 8ratA1 LYS 104 HE2 0.05 -0.04 -0.15 -0.04 2.99 2.82 8ratA1 LYS 104 HE3 0.07 -0.06 -0.21 -0.04 2.99 2.75 8ratA1 HIS 105 H 0.11 0.01 0.19 -0.55 8.41 8.18 8ratA1 HIS 105 HA 0.03 0.26 0.56 -0.75 4.63 4.72 8ratA1 HIS 105 HB2 0.01 -0.20 0.07 -0.04 3.26 3.10 8ratA1 HIS 105 HB3 0.00 0.17 0.03 -0.04 3.20 3.36 8ratA1 HIS 105 HD2 0.03 -0.10 0.04 -0.04 6.97 6.89 8ratA1 HIS 105 HE1 0.06 0.19 -0.02 -0.04 7.75 7.93 8ratA1 ILE 106 H 0.08 0.20 0.27 -0.55 8.25 8.24 8ratA1 ILE 106 HA -0.07 0.23 0.92 -0.75 4.18 4.50 8ratA1 ILE 106 HB -0.11 0.05 0.03 -0.04 1.89 1.82 8ratA1 ILE 106 HG12 0.05 -0.01 0.08 -0.04 1.49 1.58 8ratA1 ILE 106 HG13 -0.02 -0.01 -0.07 -0.04 1.21 1.06 8ratA1 ILE 106 HG23 0.20 0.02 -0.20 -0.04 0.93 0.91 8ratA1 ILE 106 HD13 0.12 0.01 -0.09 -0.04 0.88 0.89 8ratA1 ILE 107 H -0.44 0.60 0.34 -0.55 8.25 8.19 8ratA1 ILE 107 HA -0.13 0.38 0.92 -0.75 4.18 4.60 8ratA1 ILE 107 HB -0.21 -0.12 0.06 -0.04 1.89 1.58 8ratA1 ILE 107 HG12 -0.08 0.06 -0.20 -0.04 1.49 1.22 8ratA1 ILE 107 HG13 -0.09 -0.09 -0.49 -0.04 1.21 0.50 8ratA1 ILE 107 HG23 -0.11 0.01 -0.28 -0.04 0.93 0.51 8ratA1 ILE 107 HD13 -0.06 0.01 -0.24 -0.04 0.88 0.55 8ratA1 VAL 108 H -0.10 0.71 0.33 -0.55 8.24 8.62 8ratA1 VAL 108 HA -0.21 0.14 1.11 -0.75 4.13 4.41 8ratA1 VAL 108 HB -0.21 0.03 0.08 -0.04 2.12 1.99 8ratA1 VAL 108 HG13 -0.07 -0.02 -0.19 -0.04 0.97 0.65 8ratA1 VAL 108 HG23 -0.11 0.04 -0.15 -0.04 0.95 0.69 8ratA1 ALA 109 H 0.00 0.52 0.37 -0.55 8.40 8.75 8ratA1 ALA 109 HA 0.01 0.32 0.88 -0.75 4.34 4.79 8ratA1 ALA 109 HB3 0.09 -0.03 0.02 -0.04 1.41 1.46 8ratA1 CYS 110 H -0.02 0.66 0.31 -0.55 8.50 8.90 8ratA1 CYS 110 HA -0.30 0.18 1.11 -0.75 4.58 4.82 8ratA1 CYS 110 HB2 -0.96 0.05 -0.09 -0.04 2.97 1.93 8ratA1 CYS 110 HB3 -1.14 -0.01 -0.23 -0.04 2.97 1.55 8ratA1 GLU 111 H -0.32 0.61 0.32 -0.55 8.60 8.67 8ratA1 GLU 111 HA 0.12 0.15 0.75 -0.75 4.29 4.56 8ratA1 GLU 111 HB2 -0.03 -0.02 -0.12 -0.04 2.09 1.88 8ratA1 GLU 111 HB3 0.04 -0.05 0.03 -0.04 1.99 1.96 8ratA1 GLU 111 HG2 0.03 0.08 -0.06 -0.04 2.34 2.34 8ratA1 GLU 111 HG3 -0.03 -0.07 -0.52 -0.04 2.34 1.67 8ratA1 GLY 112 H 0.15 0.10 0.13 -0.55 8.43 8.27 8ratA1 GLY 112 HA2 0.07 0.00 0.32 -0.51 4.01 3.89 8ratA1 GLY 112 HA3 0.05 0.15 0.64 -0.51 4.01 4.35 8ratA1 ASN 113 H 0.04 0.20 0.03 -0.55 8.53 8.26 8ratA1 ASN 113 HA 0.06 -0.07 0.36 -0.75 4.76 4.35 8ratA1 ASN 113 HB2 0.02 0.07 -0.05 -0.04 2.88 2.87 8ratA1 ASN 113 HB3 0.02 -0.03 0.07 -0.04 2.79 2.81 8ratA1 ASN 113 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.95 8ratA1 ASN 113 HD22 0.01 -0.01 0.06 -0.04 7.74 7.76 8ratA1 PRO 114 HA 0.04 0.06 0.30 -0.51 4.44 4.33 8ratA1 PRO 114 HB2 0.01 0.09 -0.22 -0.04 2.28 2.13 8ratA1 PRO 114 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 8ratA1 PRO 114 HG2 0.01 -0.00 -0.03 -0.04 2.03 1.97 8ratA1 PRO 114 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 8ratA1 PRO 114 HD2 0.01 0.14 0.46 -0.04 3.68 4.25 8ratA1 PRO 114 HD3 0.01 0.08 0.17 -0.04 3.65 3.87 8ratA1 TYR 115 H 0.12 0.13 0.01 -0.55 8.29 8.00 8ratA1 TYR 115 HA -0.05 0.17 0.06 -0.75 4.56 3.99 8ratA1 TYR 115 HB2 -0.05 -0.01 0.08 -0.04 3.06 3.04 8ratA1 TYR 115 HB3 -0.10 -0.02 0.12 -0.04 2.98 2.94 8ratA1 TYR 115 HD2 -0.13 0.10 -0.14 -0.04 7.15 6.94 8ratA1 TYR 115 HE2 -0.18 0.05 -0.04 -0.04 6.85 6.63 8ratA1 VAL 116 H -0.14 0.49 0.27 -0.55 8.24 8.32 8ratA1 VAL 116 HA -0.20 0.20 0.80 -0.75 4.13 4.17 8ratA1 VAL 116 HB -0.12 0.03 0.08 -0.04 2.12 2.06 8ratA1 VAL 116 HG13 -0.04 -0.02 -0.36 -0.04 0.97 0.51 8ratA1 VAL 116 HG23 -0.07 0.03 -0.07 -0.04 0.95 0.80 8ratA1 PRO 117 HA -0.39 0.22 0.58 -0.51 4.44 4.34 8ratA1 PRO 117 HB2 -1.81 -0.01 -0.06 -0.04 2.28 0.36 8ratA1 PRO 117 HB3 -0.73 0.02 -0.00 -0.04 2.02 1.26 8ratA1 PRO 117 HG2 -0.32 -0.02 -0.13 -0.04 2.03 1.53 8ratA1 PRO 117 HG3 -0.29 0.11 0.01 -0.04 2.03 1.81 8ratA1 PRO 117 HD2 -0.24 0.05 0.18 -0.04 3.68 3.64 8ratA1 PRO 117 HD3 -0.21 0.18 0.28 -0.04 3.65 3.85 8ratA1 VAL 118 H -0.20 0.48 0.41 -0.55 8.24 8.39 8ratA1 VAL 118 HA 0.01 0.19 0.80 -0.75 4.13 4.38 8ratA1 VAL 118 HB 0.04 -0.05 0.01 -0.04 2.12 2.08 8ratA1 VAL 118 HG13 -0.06 0.00 -0.28 -0.04 0.97 0.60 8ratA1 VAL 118 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.69 8ratA1 HIS 119 H -0.01 0.23 0.28 -0.55 8.41 8.37 8ratA1 HIS 119 HA 0.26 0.16 0.63 -0.75 4.63 4.93 8ratA1 HIS 119 HB2 0.07 0.15 -0.06 -0.04 3.26 3.38 8ratA1 HIS 119 HB3 0.01 -0.11 0.03 -0.04 3.20 3.09 8ratA1 HIS 119 HD2 -0.02 -0.13 -0.19 -0.04 6.97 6.58 8ratA1 HIS 119 HE1 0.06 0.03 -0.02 -0.04 7.75 7.78 8ratA1 PHE 120 H -0.08 0.24 0.11 -0.55 8.34 8.06 8ratA1 PHE 120 HA -0.17 0.11 0.82 -0.75 4.62 4.62 8ratA1 PHE 120 HB2 -1.13 0.03 0.05 -0.04 3.15 2.07 8ratA1 PHE 120 HB3 -0.74 0.03 0.16 -0.04 3.06 2.47 8ratA1 PHE 120 HD2 -0.24 0.01 -0.24 -0.04 7.28 6.77 8ratA1 PHE 120 HE2 -0.08 -0.04 -0.21 -0.04 7.38 7.00 8ratA1 PHE 120 HZ -0.06 -0.03 -0.20 -0.04 7.32 6.99 8ratA1 ASP 121 H -0.57 0.61 0.39 -0.55 8.40 8.29 8ratA1 ASP 121 HA -0.15 0.10 0.65 -0.75 4.63 4.48 8ratA1 ASP 121 HB2 -0.05 -0.05 -0.12 -0.04 2.71 2.45 8ratA1 ASP 121 HB3 -0.16 0.06 -0.07 -0.04 2.70 2.49 8ratA1 ALA 122 H -0.61 0.39 0.28 -0.55 8.40 7.91 8ratA1 ALA 122 HA 0.06 0.10 0.46 -0.75 4.34 4.20 8ratA1 ALA 122 HB3 -0.04 0.06 -0.23 -0.04 1.41 1.15 8ratA1 SER 123 H 0.08 0.32 0.16 -0.55 8.46 8.47 8ratA1 SER 123 HA 0.06 0.27 0.87 -0.75 4.49 4.93 8ratA1 SER 123 HB2 0.14 0.02 -0.03 -0.04 3.95 4.04 8ratA1 SER 123 HB3 0.33 -0.02 -0.14 -0.04 3.93 4.05 8ratA1 VAL 124 H 0.09 0.53 0.11 -0.55 8.24 8.41 8ratA1 VAL 124 HA 0.05 0.23 0.55 -0.75 4.13 4.20 8ratA1 VAL 124 HB 0.03 0.03 0.02 -0.04 2.12 2.15 8ratA1 VAL 124 HG13 0.00 0.00 -0.28 -0.04 0.97 0.65 8ratA1 VAL 124 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78