============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 11 1.000 -6.507 -11.246 -6.632 -99.200 -91.000 TYR 36 0.840 1.972 -8.461 4.525 -99.200 -91.000 PHE 45 1.000 5.622 0.348 -6.422 -99.200 -91.000 TYR 47 0.840 -0.312 -1.611 -1.916 -99.200 -91.000 PHE 49 1.000 -0.995 -9.264 -2.154 -99.200 -91.000 PHE 51 1.000 0.862 -17.030 0.630 -99.200 -91.000 TYR 78 0.840 -1.004 3.629 2.967 -99.200 -91.000 TYR 86 0.840 2.879 -11.862 -6.019 -99.200 -91.000 PHE 95 1.000 1.591 -7.883 -5.114 -99.200 -91.000 PHE 112 1.000 -6.653 1.860 -26.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2apnA17 MET 1 HA 0.00 -0.04 0.17 -0.75 4.52 3.89 2apnA17 MET 1 HB2 0.00 -0.02 0.03 -0.04 2.15 2.13 2apnA17 MET 1 HB3 0.01 0.02 0.13 -0.04 2.03 2.15 2apnA17 MET 1 HG2 0.00 -0.01 0.07 -0.04 2.63 2.66 2apnA17 MET 1 HG3 0.00 -0.02 0.05 -0.04 2.56 2.55 2apnA17 MET 1 HE3 0.01 0.01 0.07 -0.04 2.10 2.15 2apnA17 ILE 2 H 0.01 0.11 0.09 -0.55 8.25 7.90 2apnA17 ILE 2 HA 0.00 0.22 0.88 -0.75 4.18 4.53 2apnA17 ILE 2 HB 0.01 -0.34 0.05 -0.04 1.89 1.56 2apnA17 ILE 2 HG12 0.01 0.09 -0.08 -0.04 1.49 1.46 2apnA17 ILE 2 HG13 0.01 -0.13 -0.44 -0.04 1.21 0.62 2apnA17 ILE 2 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 2apnA17 ILE 2 HD13 0.01 0.04 -0.07 -0.04 0.88 0.81 2apnA17 ASP 3 H 0.00 -0.13 0.15 -0.55 8.40 7.87 2apnA17 ASP 3 HA 0.01 0.22 0.74 -0.75 4.63 4.85 2apnA17 ASP 3 HB2 0.00 0.00 -0.22 -0.04 2.71 2.45 2apnA17 ASP 3 HB3 -0.00 -0.02 -0.04 -0.04 2.70 2.59 2apnA17 ASP 4 H -0.00 -0.06 0.19 -0.55 8.40 7.97 2apnA17 ASP 4 HA -0.02 0.15 0.58 -0.75 4.63 4.59 2apnA17 ASP 4 HB2 -0.02 -0.01 0.13 -0.04 2.71 2.77 2apnA17 ASP 4 HB3 -0.02 -0.05 0.11 -0.04 2.70 2.70 2apnA17 MET 5 H 0.01 -0.10 -0.03 -0.55 8.47 7.80 2apnA17 MET 5 HA 0.05 0.31 0.84 -0.75 4.52 4.97 2apnA17 MET 5 HB2 0.05 -0.05 0.04 -0.04 2.15 2.15 2apnA17 MET 5 HB3 0.02 0.04 -0.08 -0.04 2.03 1.97 2apnA17 MET 5 HG2 0.02 -0.02 -0.19 -0.04 2.63 2.40 2apnA17 MET 5 HG3 0.03 -0.01 -0.15 -0.04 2.56 2.38 2apnA17 MET 5 HE3 0.01 -0.02 -0.04 -0.04 2.10 2.01 2apnA17 ALA 6 H 0.04 -0.01 0.06 -0.55 8.40 7.95 2apnA17 ALA 6 HA 0.02 0.12 0.58 -0.75 4.34 4.31 2apnA17 ALA 6 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 2apnA17 VAL 7 H 0.03 -0.05 0.03 -0.55 8.24 7.70 2apnA17 VAL 7 HA 0.01 0.25 0.89 -0.75 4.13 4.53 2apnA17 VAL 7 HB 0.01 -0.01 0.01 -0.04 2.12 2.09 2apnA17 VAL 7 HG13 0.01 0.03 0.01 -0.04 0.97 0.97 2apnA17 VAL 7 HG23 0.01 -0.03 -0.28 -0.04 0.95 0.62 2apnA17 PRO 8 HA 0.02 0.21 0.73 -0.51 4.44 4.89 2apnA17 PRO 8 HB2 0.01 -0.08 0.10 -0.04 2.28 2.27 2apnA17 PRO 8 HB3 0.01 0.10 -0.01 -0.04 2.02 2.08 2apnA17 PRO 8 HG2 0.01 0.07 -0.01 -0.04 2.03 2.06 2apnA17 PRO 8 HG3 -0.00 0.05 -0.03 -0.04 2.03 2.00 2apnA17 PRO 8 HD2 0.03 0.12 -0.08 -0.04 3.68 3.71 2apnA17 PRO 8 HD3 0.01 0.10 0.05 -0.04 3.65 3.77 2apnA17 LEU 9 H 0.02 0.08 -0.10 -0.55 8.37 7.81 2apnA17 LEU 9 HA 0.05 0.13 0.22 -0.75 4.35 4.00 2apnA17 LEU 9 HB2 0.01 0.16 -0.21 -0.04 1.64 1.55 2apnA17 LEU 9 HB3 0.03 -0.10 -0.10 -0.04 1.64 1.43 2apnA17 LEU 9 HG 0.11 -0.09 -0.33 -0.04 1.64 1.30 2apnA17 LEU 9 HD13 0.12 -0.06 -0.75 -0.04 0.93 0.19 2apnA17 LEU 9 HD23 0.08 0.04 -0.04 -0.04 0.89 0.93 2apnA17 THR 10 H 0.07 0.44 0.10 -0.55 8.28 8.34 2apnA17 THR 10 HA 0.13 0.06 0.79 -0.75 4.39 4.61 2apnA17 THR 10 HB 0.02 0.06 0.18 -0.04 4.32 4.54 2apnA17 THR 10 HG23 -0.07 -0.00 -0.07 -0.04 1.22 1.04 2apnA17 PHE 11 H 0.37 0.15 0.12 -0.55 8.34 8.43 2apnA17 PHE 11 HA 0.12 -0.04 0.74 -0.75 4.62 4.68 2apnA17 PHE 11 HB2 0.26 -0.17 0.01 -0.04 3.15 3.21 2apnA17 PHE 11 HB3 0.26 0.03 -0.03 -0.04 3.06 3.28 2apnA17 PHE 11 HD2 0.16 -0.17 -0.05 -0.04 7.28 7.18 2apnA17 PHE 11 HE2 0.10 -0.01 -0.02 -0.04 7.38 7.41 2apnA17 PHE 11 HZ 0.08 -0.42 0.17 -0.04 7.32 7.11 2apnA17 THR 12 H 0.35 0.01 0.13 -0.55 8.28 8.22 2apnA17 THR 12 HA -0.09 0.27 0.67 -0.75 4.39 4.48 2apnA17 THR 12 HB 0.09 0.32 0.39 -0.04 4.32 5.08 2apnA17 THR 12 HG23 0.23 -0.08 0.20 -0.04 1.22 1.53 2apnA17 ASP 13 H 0.04 0.15 0.25 -0.55 8.40 8.29 2apnA17 ASP 13 HA 0.03 0.23 0.82 -0.75 4.63 4.95 2apnA17 ASP 13 HB2 0.04 -0.03 0.18 -0.04 2.71 2.86 2apnA17 ASP 13 HB3 0.04 0.06 0.07 -0.04 2.70 2.83 2apnA17 ALA 14 H 0.12 0.13 0.20 -0.55 8.40 8.31 2apnA17 ALA 14 HA 0.10 0.13 0.46 -0.75 4.34 4.29 2apnA17 ALA 14 HB3 0.13 0.05 0.19 -0.04 1.41 1.73 2apnA17 ALA 15 H 0.35 0.05 -0.22 -0.55 8.40 8.03 2apnA17 ALA 15 HA 0.23 0.08 0.27 -0.75 4.34 4.17 2apnA17 ALA 15 HB3 0.46 0.03 -0.09 -0.04 1.41 1.77 2apnA17 ALA 16 H 0.48 0.18 -0.76 -0.55 8.40 7.75 2apnA17 ALA 16 HA 0.09 0.06 0.41 -0.75 4.34 4.14 2apnA17 ALA 16 HB3 0.40 0.05 0.16 -0.04 1.41 1.98 2apnA17 ASN 17 H 0.14 0.30 -0.04 -0.55 8.53 8.38 2apnA17 ASN 17 HA 0.03 0.05 0.34 -0.75 4.76 4.42 2apnA17 ASN 17 HB2 0.05 0.04 0.28 -0.04 2.88 3.22 2apnA17 ASN 17 HB3 0.01 0.01 -0.03 -0.04 2.79 2.75 2apnA17 ASN 17 HD21 0.11 0.42 0.07 -0.04 7.03 7.59 2apnA17 ASN 17 HD22 0.06 -0.01 -0.13 -0.04 7.74 7.63 2apnA17 LYS 18 H -0.03 0.71 -0.13 -0.55 8.42 8.41 2apnA17 LYS 18 HA -0.11 0.04 0.31 -0.75 4.32 3.80 2apnA17 LYS 18 HB2 -0.34 -0.01 0.02 -0.04 1.87 1.50 2apnA17 LYS 18 HB3 -0.34 -0.05 -0.00 -0.04 1.79 1.36 2apnA17 LYS 18 HG2 -0.62 -0.09 0.01 -0.04 1.46 0.71 2apnA17 LYS 18 HG3 -0.11 0.09 -0.19 -0.04 1.46 1.22 2apnA17 LYS 18 HD2 -0.19 -0.01 -0.17 -0.04 1.69 1.27 2apnA17 LYS 18 HD3 -1.72 -0.02 -0.10 -0.04 1.68 -0.20 2apnA17 LYS 18 HE2 -0.19 -0.03 -0.10 -0.04 2.99 2.62 2apnA17 LYS 18 HE3 0.15 -0.01 -0.21 -0.04 2.99 2.89 2apnA17 VAL 19 H 0.00 0.26 -0.73 -0.55 8.24 7.23 2apnA17 VAL 19 HA -0.06 0.07 0.49 -0.75 4.13 3.88 2apnA17 VAL 19 HB 0.07 0.11 0.20 -0.04 2.12 2.45 2apnA17 VAL 19 HG13 0.18 -0.01 -0.21 -0.04 0.97 0.89 2apnA17 VAL 19 HG23 0.19 -0.00 -0.05 -0.04 0.95 1.05 2apnA17 LYS 20 H 0.00 0.62 0.13 -0.55 8.42 8.61 2apnA17 LYS 20 HA -0.05 -0.00 0.31 -0.75 4.32 3.83 2apnA17 LYS 20 HB2 -0.01 0.05 0.01 -0.04 1.87 1.87 2apnA17 LYS 20 HB3 0.01 0.03 -0.04 -0.04 1.79 1.76 2apnA17 LYS 20 HG2 0.04 -0.16 -0.24 -0.04 1.46 1.06 2apnA17 LYS 20 HG3 0.00 0.06 0.17 -0.04 1.46 1.66 2apnA17 LYS 20 HD2 0.01 0.05 -0.10 -0.04 1.69 1.61 2apnA17 LYS 20 HD3 0.03 -0.08 -0.12 -0.04 1.68 1.47 2apnA17 LYS 20 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 2apnA17 LYS 20 HE3 -0.03 0.07 -0.59 -0.04 2.99 2.41 2apnA17 SER 21 H -0.09 0.35 -0.79 -0.55 8.46 7.38 2apnA17 SER 21 HA -0.06 0.13 0.64 -0.75 4.49 4.44 2apnA17 SER 21 HB2 -0.04 -0.01 0.01 -0.04 3.95 3.86 2apnA17 SER 21 HB3 -0.09 -0.01 0.02 -0.04 3.93 3.81 2apnA17 LEU 22 H -0.23 0.40 -0.06 -0.55 8.37 7.92 2apnA17 LEU 22 HA -0.15 0.15 0.63 -0.75 4.35 4.22 2apnA17 LEU 22 HB2 -0.18 -0.02 0.11 -0.04 1.64 1.51 2apnA17 LEU 22 HB3 -0.25 0.14 0.19 -0.04 1.64 1.68 2apnA17 LEU 22 HG -0.42 -0.03 0.00 -0.04 1.64 1.15 2apnA17 LEU 22 HD13 -1.78 0.02 0.13 -0.04 0.93 -0.74 2apnA17 LEU 22 HD23 -0.36 -0.03 -0.28 -0.04 0.89 0.18 2apnA17 ILE 23 H -0.33 0.69 -0.05 -0.55 8.25 8.01 2apnA17 ILE 23 HA -0.24 0.11 0.50 -0.75 4.18 3.79 2apnA17 ILE 23 HB -0.10 -0.20 0.01 -0.04 1.89 1.55 2apnA17 ILE 23 HG12 -0.10 -0.03 -0.41 -0.04 1.49 0.91 2apnA17 ILE 23 HG13 -0.15 -0.05 0.08 -0.04 1.21 1.04 2apnA17 ILE 23 HG23 -0.39 -0.02 -0.09 -0.04 0.93 0.39 2apnA17 ILE 23 HD13 -0.05 0.02 -0.09 -0.04 0.88 0.72 2apnA17 SER 24 H -0.11 0.34 -0.30 -0.55 8.46 7.84 2apnA17 SER 24 HA -0.05 -0.03 0.29 -0.75 4.49 3.94 2apnA17 SER 24 HB2 -0.06 0.25 0.16 -0.04 3.95 4.26 2apnA17 SER 24 HB3 -0.04 -0.01 0.01 -0.04 3.93 3.86 2apnA17 GLU 25 H -0.10 0.05 -1.06 -0.55 8.60 6.94 2apnA17 GLU 25 HA -0.05 0.11 0.52 -0.75 4.29 4.12 2apnA17 GLU 25 HB2 -0.09 0.13 0.18 -0.04 2.09 2.26 2apnA17 GLU 25 HB3 -0.07 0.00 -0.01 -0.04 1.99 1.87 2apnA17 GLU 25 HG2 -0.04 -0.02 0.07 -0.04 2.34 2.31 2apnA17 GLU 25 HG3 -0.05 0.01 0.01 -0.04 2.34 2.27 2apnA17 GLU 26 H -0.09 0.31 -0.36 -0.55 8.60 7.92 2apnA17 GLU 26 HA -0.04 0.11 0.58 -0.75 4.29 4.18 2apnA17 GLU 26 HB2 -0.06 -0.05 0.21 -0.04 2.09 2.15 2apnA17 GLU 26 HB3 -0.03 -0.04 0.13 -0.04 1.99 2.01 2apnA17 GLU 26 HG2 -0.10 0.18 0.09 -0.04 2.34 2.47 2apnA17 GLU 26 HG3 -0.14 -0.15 0.09 -0.04 2.34 2.10 2apnA17 GLU 27 H -0.04 0.21 -0.46 -0.55 8.60 7.76 2apnA17 GLU 27 HA -0.02 0.08 0.18 -0.75 4.29 3.77 2apnA17 GLU 27 HB2 -0.02 0.06 -0.49 -0.04 2.09 1.61 2apnA17 GLU 27 HB3 -0.02 0.01 0.22 -0.04 1.99 2.17 2apnA17 GLU 27 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 2apnA17 GLU 27 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 2apnA17 ASN 28 H -0.03 0.10 -0.30 -0.55 8.53 7.75 2apnA17 ASN 28 HA -0.01 0.12 0.32 -0.75 4.76 4.43 2apnA17 ASN 28 HB2 -0.02 -0.31 0.05 -0.04 2.88 2.57 2apnA17 ASN 28 HB3 -0.00 0.03 0.00 -0.04 2.79 2.78 2apnA17 ASN 28 HD21 -0.02 0.03 0.04 -0.04 7.03 7.03 2apnA17 ASN 28 HD22 -0.01 0.06 -0.03 -0.04 7.74 7.72 2apnA17 THR 29 H -0.02 -0.03 -0.15 -0.55 8.28 7.54 2apnA17 THR 29 HA -0.01 0.11 0.23 -0.75 4.39 3.96 2apnA17 THR 29 HB -0.01 0.27 0.40 -0.04 4.32 4.94 2apnA17 THR 29 HG23 -0.00 -0.07 -0.39 -0.04 1.22 0.71 2apnA17 ASP 30 H -0.01 0.04 -0.14 -0.55 8.40 7.74 2apnA17 ASP 30 HA -0.01 0.03 0.35 -0.75 4.63 4.25 2apnA17 ASP 30 HB2 -0.00 -0.04 -0.36 -0.04 2.71 2.27 2apnA17 ASP 30 HB3 0.01 0.00 0.18 -0.04 2.70 2.85 2apnA17 LEU 31 H -0.01 -0.00 0.02 -0.55 8.37 7.83 2apnA17 LEU 31 HA 0.03 0.06 0.28 -0.75 4.35 3.97 2apnA17 LEU 31 HB2 -0.01 -0.08 0.04 -0.04 1.64 1.55 2apnA17 LEU 31 HB3 0.11 0.01 -0.26 -0.04 1.64 1.46 2apnA17 LEU 31 HG 0.12 0.07 -0.08 -0.04 1.64 1.71 2apnA17 LEU 31 HD13 0.07 0.10 -0.42 -0.04 0.93 0.64 2apnA17 LEU 31 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2apnA17 LYS 32 H 0.04 0.09 -0.26 -0.55 8.42 7.74 2apnA17 LYS 32 HA 0.02 -0.06 1.01 -0.75 4.32 4.54 2apnA17 LYS 32 HB2 0.00 0.29 0.17 -0.04 1.87 2.29 2apnA17 LYS 32 HB3 -0.01 0.23 0.06 -0.04 1.79 2.03 2apnA17 LYS 32 HG2 0.01 -0.10 0.01 -0.04 1.46 1.34 2apnA17 LYS 32 HG3 0.01 -0.02 -0.25 -0.04 1.46 1.16 2apnA17 LYS 32 HD2 0.01 -0.02 0.00 -0.04 1.69 1.63 2apnA17 LYS 32 HD3 0.00 -0.01 0.11 -0.04 1.68 1.75 2apnA17 LYS 32 HE2 -0.01 0.03 -0.11 -0.04 2.99 2.85 2apnA17 LYS 32 HE3 -0.00 -0.08 -0.08 -0.04 2.99 2.79 2apnA17 LEU 33 H -0.01 0.08 0.11 -0.55 8.37 8.00 2apnA17 LEU 33 HA -0.07 0.20 0.57 -0.75 4.35 4.29 2apnA17 LEU 33 HB2 -0.04 -0.05 0.05 -0.04 1.64 1.56 2apnA17 LEU 33 HB3 -0.23 -0.07 0.03 -0.04 1.64 1.33 2apnA17 LEU 33 HG 0.04 -0.01 -0.10 -0.04 1.64 1.52 2apnA17 LEU 33 HD13 -1.11 -0.01 -0.29 -0.04 0.93 -0.53 2apnA17 LEU 33 HD23 -0.18 -0.03 -0.13 -0.04 0.89 0.51 2apnA17 ARG 34 H -0.25 0.60 0.33 -0.55 8.46 8.59 2apnA17 ARG 34 HA -0.18 0.57 1.06 -0.75 4.34 5.04 2apnA17 ARG 34 HB2 -0.07 0.12 -0.04 -0.04 1.90 1.87 2apnA17 ARG 34 HB3 -0.06 -0.19 0.10 -0.04 1.80 1.60 2apnA17 ARG 34 HG2 -0.01 0.01 -0.14 -0.04 1.67 1.49 2apnA17 ARG 34 HG3 -0.05 0.17 0.02 -0.04 1.67 1.76 2apnA17 ARG 34 HD2 -0.05 -0.05 -0.08 -0.04 3.22 3.00 2apnA17 ARG 34 HD3 -0.07 -0.09 -0.06 -0.04 3.22 2.95 2apnA17 VAL 35 H -0.39 0.14 -0.04 -0.55 8.24 7.40 2apnA17 VAL 35 HA -0.64 0.25 0.63 -0.75 4.13 3.63 2apnA17 VAL 35 HB -0.30 -0.09 -0.05 -0.04 2.12 1.64 2apnA17 VAL 35 HG13 0.03 0.05 -0.16 -0.04 0.97 0.85 2apnA17 VAL 35 HG23 -1.42 -0.00 -0.13 -0.04 0.95 -0.64 2apnA17 TYR 36 H -0.52 0.50 0.27 -0.55 8.29 7.99 2apnA17 TYR 36 HA -0.06 0.07 0.75 -0.75 4.56 4.56 2apnA17 TYR 36 HB2 -0.03 -0.02 0.09 -0.04 3.06 3.06 2apnA17 TYR 36 HB3 -0.06 0.07 0.05 -0.04 2.98 3.00 2apnA17 TYR 36 HD2 -0.06 0.05 -0.30 -0.04 7.15 6.79 2apnA17 TYR 36 HE2 -0.09 -0.01 -0.13 -0.04 6.85 6.58 2apnA17 ILE 37 H 0.11 0.21 0.15 -0.55 8.25 8.16 2apnA17 ILE 37 HA 0.15 0.05 0.83 -0.75 4.18 4.46 2apnA17 ILE 37 HB -0.07 0.01 0.19 -0.04 1.89 1.98 2apnA17 ILE 37 HG12 -0.19 -0.16 -0.13 -0.04 1.49 0.97 2apnA17 ILE 37 HG13 -0.67 0.11 -0.13 -0.04 1.21 0.49 2apnA17 ILE 37 HG23 -0.09 0.03 -0.08 -0.04 0.93 0.75 2apnA17 ILE 37 HD13 -0.21 0.05 -0.03 -0.04 0.88 0.65 2apnA17 THR 38 H 0.08 -0.04 0.38 -0.55 8.28 8.15 2apnA17 THR 38 HA 0.06 0.31 0.95 -0.75 4.39 4.96 2apnA17 THR 38 HB -0.02 -0.11 -0.04 -0.04 4.32 4.10 2apnA17 THR 38 HG23 0.03 0.04 -0.02 -0.04 1.22 1.23 2apnA17 GLY 39 H -0.11 -0.19 0.33 -0.55 8.43 7.91 2apnA17 GLY 39 HA2 -0.04 0.36 0.95 -0.51 4.01 4.78 2apnA17 GLY 39 HA3 -0.26 -0.03 0.40 -0.51 4.01 3.61 2apnA17 GLY 40 H 0.18 0.24 0.05 -0.55 8.43 8.36 2apnA17 GLY 40 HA2 0.24 -0.10 0.27 -0.51 4.01 3.92 2apnA17 GLY 40 HA3 0.16 0.52 0.59 -0.51 4.01 4.77 2apnA17 GLY 41 H 0.10 0.24 -0.23 -0.55 8.43 8.00 2apnA17 GLY 41 HA2 0.06 0.08 0.34 -0.51 4.01 3.98 2apnA17 GLY 41 HA3 0.05 0.07 0.42 -0.51 4.01 4.04 2apnA17 CYS 42 H 0.02 0.66 0.29 -0.55 8.50 8.92 2apnA17 CYS 42 HA 0.01 0.21 0.83 -0.75 4.58 4.87 2apnA17 CYS 42 HB2 -0.04 -0.01 0.12 -0.04 2.97 3.00 2apnA17 CYS 42 HB3 -0.03 0.02 0.00 -0.04 2.97 2.92 2apnA17 SER 43 H 0.04 0.08 -0.25 -0.55 8.46 7.78 2apnA17 SER 43 HA -0.02 0.19 0.60 -0.75 4.49 4.51 2apnA17 SER 43 HB2 0.01 -0.18 0.14 -0.04 3.95 3.88 2apnA17 SER 43 HB3 0.01 0.26 -0.05 -0.04 3.93 4.11 2apnA17 GLY 44 H 0.10 0.06 0.17 -0.55 8.43 8.21 2apnA17 GLY 44 HA2 0.13 -0.22 0.41 -0.51 4.01 3.82 2apnA17 GLY 44 HA3 0.37 0.25 0.48 -0.51 4.01 4.59 2apnA17 PHE 45 H -0.12 -0.21 -0.01 -0.55 8.34 7.46 2apnA17 PHE 45 HA -0.13 0.34 0.49 -0.75 4.62 4.57 2apnA17 PHE 45 HB2 -0.13 0.33 0.07 -0.04 3.15 3.38 2apnA17 PHE 45 HB3 -0.09 0.01 -0.31 -0.04 3.06 2.62 2apnA17 PHE 45 HD2 -0.14 -0.02 0.06 -0.04 7.28 7.13 2apnA17 PHE 45 HE2 -0.09 -0.05 0.01 -0.04 7.38 7.22 2apnA17 PHE 45 HZ -0.07 0.03 -0.00 -0.04 7.32 7.23 2apnA17 GLN 46 H -0.96 -0.18 0.01 -0.55 8.47 6.79 2apnA17 GLN 46 HA -0.73 0.28 0.96 -0.75 4.36 4.12 2apnA17 GLN 46 HB2 -0.56 -0.27 0.18 -0.04 2.15 1.46 2apnA17 GLN 46 HB3 -0.30 0.09 -0.05 -0.04 2.02 1.71 2apnA17 GLN 46 HG2 -0.56 0.23 0.04 -0.04 2.40 2.07 2apnA17 GLN 46 HG3 -1.66 -0.03 -0.13 -0.04 2.39 0.53 2apnA17 GLN 46 HE21 -0.40 -0.29 0.08 -0.04 6.97 6.32 2apnA17 GLN 46 HE22 -0.09 0.10 0.02 -0.04 7.69 7.69 2apnA17 TYR 47 H -0.35 -0.22 0.18 -0.55 8.29 7.35 2apnA17 TYR 47 HA -0.02 -0.27 0.66 -0.75 4.56 4.18 2apnA17 TYR 47 HB2 0.41 0.17 0.21 -0.04 3.06 3.80 2apnA17 TYR 47 HB3 0.08 0.16 0.09 -0.04 2.98 3.27 2apnA17 TYR 47 HD2 0.07 0.06 -0.16 -0.04 7.15 7.07 2apnA17 TYR 47 HE2 0.13 0.13 -0.22 -0.04 6.85 6.86 2apnA17 GLY 48 H -0.13 0.08 -0.02 -0.55 8.43 7.81 2apnA17 GLY 48 HA2 -0.17 0.10 0.48 -0.51 4.01 3.90 2apnA17 GLY 48 HA3 -0.52 0.06 0.23 -0.51 4.01 3.26 2apnA17 PHE 49 H -0.13 0.17 0.15 -0.55 8.34 7.98 2apnA17 PHE 49 HA -0.43 0.13 0.75 -0.75 4.62 4.31 2apnA17 PHE 49 HB2 -0.37 0.01 0.06 -0.04 3.15 2.80 2apnA17 PHE 49 HB3 -0.38 0.00 -0.15 -0.04 3.06 2.49 2apnA17 PHE 49 HD2 -0.30 -0.03 -0.45 -0.04 7.28 6.47 2apnA17 PHE 49 HE2 0.06 0.01 -0.14 -0.04 7.38 7.26 2apnA17 PHE 49 HZ 0.25 -0.01 -0.15 -0.04 7.32 7.37 2apnA17 THR 50 H -0.18 0.26 0.09 -0.55 8.28 7.90 2apnA17 THR 50 HA -0.55 0.20 0.81 -0.75 4.39 4.09 2apnA17 THR 50 HB 0.14 0.02 -0.18 -0.04 4.32 4.26 2apnA17 THR 50 HG23 -0.05 0.03 -0.06 -0.04 1.22 1.09 2apnA17 PHE 51 H -0.26 0.21 0.05 -0.55 8.34 7.79 2apnA17 PHE 51 HA -0.03 0.19 0.78 -0.75 4.62 4.80 2apnA17 PHE 51 HB2 -0.02 0.03 0.14 -0.04 3.15 3.27 2apnA17 PHE 51 HB3 -0.02 -0.05 -0.09 -0.04 3.06 2.86 2apnA17 PHE 51 HD2 -0.02 0.01 -0.11 -0.04 7.28 7.11 2apnA17 PHE 51 HE2 -0.05 0.00 -0.14 -0.04 7.38 7.15 2apnA17 PHE 51 HZ -0.09 0.02 -0.14 -0.04 7.32 7.07 2apnA17 ASP 52 H 0.01 0.70 0.09 -0.55 8.40 8.65 2apnA17 ASP 52 HA 0.02 0.07 0.92 -0.75 4.63 4.88 2apnA17 ASP 52 HB2 -0.03 -0.02 -0.10 -0.04 2.71 2.51 2apnA17 ASP 52 HB3 -0.04 0.16 0.04 -0.04 2.70 2.82 2apnA17 GLU 53 H 0.02 0.18 0.08 -0.55 8.60 8.34 2apnA17 GLU 53 HA 0.01 0.13 0.56 -0.75 4.29 4.24 2apnA17 GLU 53 HB2 0.02 -0.06 0.06 -0.04 2.09 2.06 2apnA17 GLU 53 HB3 0.01 0.08 -0.11 -0.04 1.99 1.92 2apnA17 GLU 53 HG2 0.01 0.10 0.01 -0.04 2.34 2.42 2apnA17 GLU 53 HG3 0.01 -0.20 -0.28 -0.04 2.34 1.84 2apnA17 LYS 54 H -0.00 -0.06 -0.16 -0.55 8.42 7.64 2apnA17 LYS 54 HA -0.00 0.10 0.34 -0.75 4.32 4.00 2apnA17 LYS 54 HB2 -0.01 -0.12 0.11 -0.04 1.87 1.81 2apnA17 LYS 54 HB3 -0.01 0.06 0.07 -0.04 1.79 1.87 2apnA17 LYS 54 HG2 -0.01 -0.00 -0.05 -0.04 1.46 1.35 2apnA17 LYS 54 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 2apnA17 LYS 54 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 2apnA17 LYS 54 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 2apnA17 LYS 54 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 2apnA17 LYS 54 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 2apnA17 VAL 55 H -0.02 -0.01 -0.10 -0.55 8.24 7.57 2apnA17 VAL 55 HA -0.01 0.22 0.38 -0.75 4.13 3.96 2apnA17 VAL 55 HB -0.01 -0.18 -0.11 -0.04 2.12 1.78 2apnA17 VAL 55 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 2apnA17 VAL 55 HG23 -0.01 0.06 -0.36 -0.04 0.95 0.60 2apnA17 ASN 56 H -0.02 0.03 0.03 -0.55 8.53 8.03 2apnA17 ASN 56 HA -0.02 -0.04 0.34 -0.75 4.76 4.28 2apnA17 ASN 56 HB2 -0.03 0.23 0.39 -0.04 2.88 3.43 2apnA17 ASN 56 HB3 -0.03 -0.01 0.01 -0.04 2.79 2.72 2apnA17 ASN 56 HD21 -0.03 -0.01 -0.07 -0.04 7.03 6.88 2apnA17 ASN 56 HD22 -0.03 -0.03 -0.17 -0.04 7.74 7.47 2apnA17 ASP 57 H -0.01 0.02 0.07 -0.55 8.40 7.92 2apnA17 ASP 57 HA -0.01 0.01 0.32 -0.75 4.63 4.20 2apnA17 ASP 57 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.75 2apnA17 ASP 57 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.69 2apnA17 GLY 58 H -0.01 0.09 0.16 -0.55 8.43 8.13 2apnA17 GLY 58 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2apnA17 GLY 58 HA3 -0.01 0.06 0.50 -0.51 4.01 4.06 2apnA17 ASP 59 H -0.01 0.06 -0.04 -0.55 8.40 7.86 2apnA17 ASP 59 HA -0.02 0.04 0.95 -0.75 4.63 4.84 2apnA17 ASP 59 HB2 -0.02 -0.07 -0.20 -0.04 2.71 2.38 2apnA17 ASP 59 HB3 -0.02 0.12 0.11 -0.04 2.70 2.87 2apnA17 LEU 60 H -0.02 0.08 0.10 -0.55 8.37 7.99 2apnA17 LEU 60 HA -0.01 0.04 0.39 -0.75 4.35 4.01 2apnA17 LEU 60 HB2 -0.01 -0.05 0.00 -0.04 1.64 1.54 2apnA17 LEU 60 HB3 -0.00 0.00 0.05 -0.04 1.64 1.64 2apnA17 LEU 60 HG -0.01 -0.03 0.00 -0.04 1.64 1.57 2apnA17 LEU 60 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2apnA17 LEU 60 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.77 2apnA17 THR 61 H -0.00 0.15 0.18 -0.55 8.28 8.06 2apnA17 THR 61 HA -0.02 0.09 1.13 -0.75 4.39 4.84 2apnA17 THR 61 HB -0.01 0.15 -0.07 -0.04 4.32 4.34 2apnA17 THR 61 HG23 -0.01 0.04 -0.27 -0.04 1.22 0.94 2apnA17 ILE 62 H 0.01 0.51 0.20 -0.55 8.25 8.42 2apnA17 ILE 62 HA 0.05 0.11 0.86 -0.75 4.18 4.45 2apnA17 ILE 62 HB 0.17 0.17 -0.02 -0.04 1.89 2.17 2apnA17 ILE 62 HG12 0.05 -0.03 0.05 -0.04 1.49 1.52 2apnA17 ILE 62 HG13 0.13 0.13 -0.03 -0.04 1.21 1.40 2apnA17 ILE 62 HG23 0.06 0.01 -0.02 -0.04 0.93 0.94 2apnA17 ILE 62 HD13 0.01 -0.00 -0.23 -0.04 0.88 0.62 2apnA17 GLU 63 H 0.07 0.17 0.04 -0.55 8.60 8.33 2apnA17 GLU 63 HA 0.07 -0.08 0.56 -0.75 4.29 4.09 2apnA17 GLU 63 HB2 0.05 -0.02 0.12 -0.04 2.09 2.20 2apnA17 GLU 63 HB3 0.07 0.09 0.02 -0.04 1.99 2.13 2apnA17 GLU 63 HG2 0.06 0.08 0.02 -0.04 2.34 2.46 2apnA17 GLU 63 HG3 0.07 0.11 0.29 -0.04 2.34 2.77 2apnA17 LYS 64 H 0.12 0.79 0.40 -0.55 8.42 9.18 2apnA17 LYS 64 HA 0.59 0.27 0.91 -0.75 4.32 5.33 2apnA17 LYS 64 HB2 0.13 -0.14 -0.25 -0.04 1.87 1.57 2apnA17 LYS 64 HB3 0.35 -0.17 0.09 -0.04 1.79 2.02 2apnA17 LYS 64 HG2 -0.08 0.14 -0.19 -0.04 1.46 1.28 2apnA17 LYS 64 HG3 0.02 -0.06 -0.36 -0.04 1.46 1.02 2apnA17 LYS 64 HD2 -0.23 0.02 -0.19 -0.04 1.69 1.25 2apnA17 LYS 64 HD3 -0.06 -0.05 -0.15 -0.04 1.68 1.38 2apnA17 LYS 64 HE2 -0.21 0.09 -0.24 -0.04 2.99 2.59 2apnA17 LYS 64 HE3 -0.54 -0.07 -0.15 -0.04 2.99 2.18 2apnA17 SER 65 H 0.41 0.10 0.17 -0.55 8.46 8.60 2apnA17 SER 65 HA 0.07 0.15 0.40 -0.75 4.49 4.36 2apnA17 SER 65 HB2 0.17 -0.04 0.27 -0.04 3.95 4.31 2apnA17 SER 65 HB3 0.10 0.00 -0.02 -0.04 3.93 3.98 2apnA17 GLY 66 H 0.12 -0.12 -0.23 -0.55 8.43 7.66 2apnA17 GLY 66 HA2 0.05 0.29 0.85 -0.51 4.01 4.69 2apnA17 GLY 66 HA3 0.05 -0.04 0.26 -0.51 4.01 3.77 2apnA17 VAL 67 H 0.09 -0.03 -0.21 -0.55 8.24 7.54 2apnA17 VAL 67 HA 0.03 0.25 0.54 -0.75 4.13 4.20 2apnA17 VAL 67 HB 0.03 0.29 0.28 -0.04 2.12 2.67 2apnA17 VAL 67 HG13 0.02 -0.03 -0.26 -0.04 0.97 0.67 2apnA17 VAL 67 HG23 0.04 -0.06 -0.11 -0.04 0.95 0.79 2apnA17 GLN 68 H 0.03 0.30 0.21 -0.55 8.47 8.46 2apnA17 GLN 68 HA 0.05 -0.02 1.01 -0.75 4.36 4.65 2apnA17 GLN 68 HB2 0.03 0.04 -0.02 -0.04 2.15 2.15 2apnA17 GLN 68 HB3 0.02 0.01 -0.07 -0.04 2.02 1.94 2apnA17 GLN 68 HG2 0.00 0.05 -0.12 -0.04 2.40 2.30 2apnA17 GLN 68 HG3 -0.00 -0.04 -0.35 -0.04 2.39 1.95 2apnA17 GLN 68 HE21 0.03 -0.13 -0.31 -0.04 6.97 6.52 2apnA17 GLN 68 HE22 0.02 -0.07 -0.56 -0.04 7.69 7.04 2apnA17 LEU 69 H 0.03 0.66 0.21 -0.55 8.37 8.72 2apnA17 LEU 69 HA -0.12 0.15 0.86 -0.75 4.35 4.48 2apnA17 LEU 69 HB2 -0.24 -0.15 -0.03 -0.04 1.64 1.18 2apnA17 LEU 69 HB3 0.00 0.36 0.20 -0.04 1.64 2.16 2apnA17 LEU 69 HG -0.10 -0.07 -0.24 -0.04 1.64 1.18 2apnA17 LEU 69 HD13 -0.38 0.01 -0.24 -0.04 0.93 0.27 2apnA17 LEU 69 HD23 -0.18 -0.01 -0.12 -0.04 0.89 0.54 2apnA17 VAL 70 H -0.14 0.88 0.29 -0.55 8.24 8.73 2apnA17 VAL 70 HA -0.05 0.17 1.10 -0.75 4.13 4.58 2apnA17 VAL 70 HB -0.04 0.13 -0.05 -0.04 2.12 2.13 2apnA17 VAL 70 HG13 -0.03 0.04 -0.33 -0.04 0.97 0.60 2apnA17 VAL 70 HG23 -0.05 0.00 -0.02 -0.04 0.95 0.84 2apnA17 ILE 71 H -0.07 0.48 0.17 -0.55 8.25 8.28 2apnA17 ILE 71 HA -0.11 0.26 1.04 -0.75 4.18 4.61 2apnA17 ILE 71 HB -0.14 -0.03 -0.02 -0.04 1.89 1.67 2apnA17 ILE 71 HG12 -0.06 0.06 -0.48 -0.04 1.49 0.97 2apnA17 ILE 71 HG13 -0.09 -0.05 -0.20 -0.04 1.21 0.83 2apnA17 ILE 71 HG23 -0.19 -0.03 -0.22 -0.04 0.93 0.45 2apnA17 ILE 71 HD13 -0.04 -0.00 -0.10 -0.04 0.88 0.70 2apnA17 ASP 72 H -0.05 0.33 0.21 -0.55 8.40 8.35 2apnA17 ASP 72 HA -0.03 0.30 0.68 -0.75 4.63 4.84 2apnA17 ASP 72 HB2 -0.02 -0.01 0.16 -0.04 2.71 2.80 2apnA17 ASP 72 HB3 -0.02 0.14 0.15 -0.04 2.70 2.93 2apnA17 PRO 73 HA 0.00 0.05 0.38 -0.51 4.44 4.36 2apnA17 PRO 73 HB2 0.01 0.01 0.06 -0.04 2.28 2.32 2apnA17 PRO 73 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2apnA17 PRO 73 HG2 -0.00 0.05 0.21 -0.04 2.03 2.25 2apnA17 PRO 73 HG3 -0.00 -0.02 0.15 -0.04 2.03 2.11 2apnA17 PRO 73 HD2 -0.01 0.03 0.33 -0.04 3.68 3.99 2apnA17 PRO 73 HD3 -0.02 0.31 0.58 -0.04 3.65 4.48 2apnA17 MET 74 H -0.02 0.13 -0.36 -0.55 8.47 7.67 2apnA17 MET 74 HA 0.03 0.13 0.38 -0.75 4.52 4.30 2apnA17 MET 74 HB2 -0.03 0.07 0.09 -0.04 2.15 2.24 2apnA17 MET 74 HB3 -0.05 -0.05 0.10 -0.04 2.03 1.99 2apnA17 MET 74 HG2 -0.17 -0.11 -0.09 -0.04 2.63 2.22 2apnA17 MET 74 HG3 -0.37 0.05 -0.22 -0.04 2.56 1.98 2apnA17 MET 74 HE3 -0.02 0.02 0.01 -0.04 2.10 2.06 2apnA17 SER 75 H -0.07 0.24 -0.17 -0.55 8.46 7.91 2apnA17 SER 75 HA -0.16 0.11 0.44 -0.75 4.49 4.12 2apnA17 SER 75 HB2 -0.11 0.14 -0.06 -0.04 3.95 3.88 2apnA17 SER 75 HB3 -0.24 -0.00 -0.12 -0.04 3.93 3.53 2apnA17 LEU 76 H -0.01 0.36 -0.33 -0.55 8.37 7.85 2apnA17 LEU 76 HA -0.02 -0.06 0.26 -0.75 4.35 3.78 2apnA17 LEU 76 HB2 -0.00 -0.04 -0.00 -0.04 1.64 1.55 2apnA17 LEU 76 HB3 0.01 0.15 0.22 -0.04 1.64 1.97 2apnA17 LEU 76 HG 0.02 -0.06 -0.16 -0.04 1.64 1.40 2apnA17 LEU 76 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2apnA17 LEU 76 HD23 0.04 0.07 -0.14 -0.04 0.89 0.81 2apnA17 GLN 77 H 0.13 0.39 -0.31 -0.55 8.47 8.14 2apnA17 GLN 77 HA 0.05 0.07 0.49 -0.75 4.36 4.22 2apnA17 GLN 77 HB2 0.22 0.08 0.01 -0.04 2.15 2.42 2apnA17 GLN 77 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2apnA17 GLN 77 HG2 0.06 -0.01 0.02 -0.04 2.40 2.42 2apnA17 GLN 77 HG3 0.06 -0.06 -0.00 -0.04 2.39 2.34 2apnA17 GLN 77 HE21 0.07 -0.08 -0.07 -0.04 6.97 6.85 2apnA17 GLN 77 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.66 2apnA17 TYR 78 H 0.36 0.15 -0.43 -0.55 8.29 7.81 2apnA17 TYR 78 HA 0.09 0.18 0.70 -0.75 4.56 4.77 2apnA17 TYR 78 HB2 0.05 -0.09 0.19 -0.04 3.06 3.17 2apnA17 TYR 78 HB3 0.34 -0.04 0.03 -0.04 2.98 3.28 2apnA17 TYR 78 HD2 0.12 0.01 0.10 -0.04 7.15 7.33 2apnA17 TYR 78 HE2 0.06 -0.04 0.01 -0.04 6.85 6.84 2apnA17 LEU 79 H -0.01 0.78 0.05 -0.55 8.37 8.64 2apnA17 LEU 79 HA 0.00 0.28 0.63 -0.75 4.35 4.51 2apnA17 LEU 79 HB2 -0.14 -0.08 -0.06 -0.04 1.64 1.31 2apnA17 LEU 79 HB3 -0.71 -0.04 -0.12 -0.04 1.64 0.72 2apnA17 LEU 79 HG -0.10 -0.07 -0.17 -0.04 1.64 1.27 2apnA17 LEU 79 HD13 -0.21 -0.01 -0.49 -0.04 0.93 0.18 2apnA17 LEU 79 HD23 -0.03 -0.03 -0.15 -0.04 0.89 0.65 2apnA17 ILE 80 H 0.02 0.31 -0.28 -0.55 8.25 7.76 2apnA17 ILE 80 HA 0.02 -0.17 0.33 -0.75 4.18 3.60 2apnA17 ILE 80 HB 0.02 -0.04 -0.10 -0.04 1.89 1.73 2apnA17 ILE 80 HG12 0.02 -0.18 -0.58 -0.04 1.49 0.71 2apnA17 ILE 80 HG13 0.01 0.22 -0.18 -0.04 1.21 1.23 2apnA17 ILE 80 HG23 0.02 -0.03 0.11 -0.04 0.93 0.99 2apnA17 ILE 80 HD13 0.04 0.01 -0.58 -0.04 0.88 0.31 2apnA17 GLY 81 H 0.02 -0.00 -0.01 -0.55 8.43 7.89 2apnA17 GLY 81 HA2 0.02 0.08 0.15 -0.51 4.01 3.76 2apnA17 GLY 81 HA3 0.02 -0.00 0.30 -0.51 4.01 3.82 2apnA17 GLY 82 H 0.04 0.36 -0.53 -0.55 8.43 7.77 2apnA17 GLY 82 HA2 0.05 0.01 0.61 -0.51 4.01 4.16 2apnA17 GLY 82 HA3 0.08 0.22 0.38 -0.51 4.01 4.18 2apnA17 THR 83 H 0.07 0.29 0.14 -0.55 8.28 8.23 2apnA17 THR 83 HA 0.07 0.41 0.79 -0.75 4.39 4.90 2apnA17 THR 83 HB 0.03 -0.11 0.03 -0.04 4.32 4.22 2apnA17 THR 83 HG23 0.02 0.00 -0.10 -0.04 1.22 1.10 2apnA17 VAL 84 H 0.12 0.49 0.25 -0.55 8.24 8.55 2apnA17 VAL 84 HA -0.08 0.29 1.18 -0.75 4.13 4.76 2apnA17 VAL 84 HB -0.06 0.11 -0.02 -0.04 2.12 2.11 2apnA17 VAL 84 HG13 0.31 -0.01 -0.32 -0.04 0.97 0.91 2apnA17 VAL 84 HG23 0.42 -0.08 -0.24 -0.04 0.95 1.00 2apnA17 ASP 85 H -0.23 0.58 0.29 -0.55 8.40 8.49 2apnA17 ASP 85 HA 0.18 -0.17 0.79 -0.75 4.63 4.68 2apnA17 ASP 85 HB2 0.05 0.00 0.01 -0.04 2.71 2.73 2apnA17 ASP 85 HB3 0.05 0.06 0.01 -0.04 2.70 2.77 2apnA17 TYR 86 H 0.27 -0.04 0.21 -0.55 8.29 8.18 2apnA17 TYR 86 HA 0.20 0.32 1.02 -0.75 4.56 5.34 2apnA17 TYR 86 HB2 0.15 -0.19 -0.03 -0.04 3.06 2.95 2apnA17 TYR 86 HB3 0.08 -0.02 -0.26 -0.04 2.98 2.74 2apnA17 TYR 86 HD2 -0.17 -0.13 -0.04 -0.04 7.15 6.76 2apnA17 TYR 86 HE2 -0.71 -0.00 -0.27 -0.04 6.85 5.83 2apnA17 THR 87 H 0.32 0.46 0.06 -0.55 8.28 8.57 2apnA17 THR 87 HA 0.13 0.10 0.71 -0.75 4.39 4.58 2apnA17 THR 87 HB 0.07 0.01 0.08 -0.04 4.32 4.44 2apnA17 THR 87 HG23 0.05 0.01 -0.06 -0.04 1.22 1.18 2apnA17 GLU 88 H 0.11 0.13 0.04 -0.55 8.60 8.33 2apnA17 GLU 88 HA 0.09 0.22 0.59 -0.75 4.29 4.44 2apnA17 GLU 88 HB2 0.04 -0.02 0.02 -0.04 2.09 2.09 2apnA17 GLU 88 HB3 0.06 -0.01 0.03 -0.04 1.99 2.04 2apnA17 GLU 88 HG2 0.02 0.00 -0.10 -0.04 2.34 2.23 2apnA17 GLU 88 HG3 -0.01 0.08 -0.12 -0.04 2.34 2.25 2apnA17 GLY 89 H 0.04 0.07 -0.19 -0.55 8.43 7.80 2apnA17 GLY 89 HA2 0.02 0.07 0.29 -0.51 4.01 3.88 2apnA17 GLY 89 HA3 0.02 0.21 0.87 -0.51 4.01 4.61 2apnA17 LEU 90 H 0.03 0.17 -0.14 -0.55 8.37 7.89 2apnA17 LEU 90 HA 0.02 0.11 0.33 -0.75 4.35 4.05 2apnA17 LEU 90 HB2 0.02 0.05 0.10 -0.04 1.64 1.77 2apnA17 LEU 90 HB3 0.02 -0.05 0.16 -0.04 1.64 1.73 2apnA17 LEU 90 HG 0.02 -0.03 0.02 -0.04 1.64 1.61 2apnA17 LEU 90 HD13 0.01 0.02 -0.06 -0.04 0.93 0.87 2apnA17 LEU 90 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 2apnA17 GLU 91 H 0.02 0.11 0.08 -0.55 8.60 8.26 2apnA17 GLU 91 HA 0.02 0.15 0.52 -0.75 4.29 4.22 2apnA17 GLU 91 HB2 0.02 0.00 0.06 -0.04 2.09 2.13 2apnA17 GLU 91 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 2apnA17 GLU 91 HG2 0.02 -0.06 0.05 -0.04 2.34 2.30 2apnA17 GLU 91 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 2apnA17 GLY 92 H 0.03 -0.06 -0.44 -0.55 8.43 7.42 2apnA17 GLY 92 HA2 0.03 0.05 0.19 -0.51 4.01 3.77 2apnA17 GLY 92 HA3 0.04 0.28 0.69 -0.51 4.01 4.50 2apnA17 SER 93 H 0.05 0.21 0.09 -0.55 8.46 8.26 2apnA17 SER 93 HA 0.14 -0.07 0.40 -0.75 4.49 4.21 2apnA17 SER 93 HB2 0.12 0.04 0.03 -0.04 3.95 4.10 2apnA17 SER 93 HB3 0.04 -0.02 0.13 -0.04 3.93 4.03 2apnA17 ARG 94 H 0.14 0.34 0.33 -0.55 8.46 8.72 2apnA17 ARG 94 HA 0.05 0.16 0.70 -0.75 4.34 4.49 2apnA17 ARG 94 HB2 0.00 -0.01 0.08 -0.04 1.90 1.93 2apnA17 ARG 94 HB3 0.04 0.10 0.08 -0.04 1.80 1.97 2apnA17 ARG 94 HG2 -0.03 -0.03 -0.46 -0.04 1.67 1.10 2apnA17 ARG 94 HG3 -0.01 0.00 -0.06 -0.04 1.67 1.57 2apnA17 ARG 94 HD2 0.05 0.14 0.20 -0.04 3.22 3.58 2apnA17 ARG 94 HD3 0.07 -0.23 0.09 -0.04 3.22 3.11 2apnA17 PHE 95 H -0.08 0.22 0.17 -0.55 8.34 8.10 2apnA17 PHE 95 HA -0.76 0.12 0.97 -0.75 4.62 4.20 2apnA17 PHE 95 HB2 -0.79 -0.00 -0.20 -0.04 3.15 2.13 2apnA17 PHE 95 HB3 -0.47 -0.03 0.04 -0.04 3.06 2.56 2apnA17 PHE 95 HD2 -1.01 -0.02 -0.01 -0.04 7.28 6.20 2apnA17 PHE 95 HE2 -0.28 -0.01 -0.09 -0.04 7.38 6.96 2apnA17 PHE 95 HZ -0.67 -0.09 -0.12 -0.04 7.32 6.40 2apnA17 THR 96 H -0.67 0.45 0.28 -0.55 8.28 7.79 2apnA17 THR 96 HA -0.46 0.15 0.97 -0.75 4.39 4.29 2apnA17 THR 96 HB -0.15 -0.04 0.11 -0.04 4.32 4.20 2apnA17 THR 96 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 2apnA17 VAL 97 H -0.41 0.70 0.46 -0.55 8.24 8.44 2apnA17 VAL 97 HA -0.18 0.05 1.17 -0.75 4.13 4.41 2apnA17 VAL 97 HB 0.01 -0.15 -0.05 -0.04 2.12 1.90 2apnA17 VAL 97 HG13 0.21 0.08 -0.13 -0.04 0.97 1.09 2apnA17 VAL 97 HG23 -0.40 -0.13 -0.30 -0.04 0.95 0.08 2apnA17 ASN 98 H 0.05 0.53 0.44 -0.55 8.53 9.01 2apnA17 ASN 98 HA 0.06 0.16 1.00 -0.75 4.76 5.22 2apnA17 ASN 98 HB2 0.03 0.07 0.19 -0.04 2.88 3.13 2apnA17 ASN 98 HB3 0.03 -0.09 0.16 -0.04 2.79 2.85 2apnA17 ASN 98 HD21 0.00 0.03 -0.15 -0.04 7.03 6.88 2apnA17 ASN 98 HD22 0.00 -0.03 -0.13 -0.04 7.74 7.54 2apnA17 ASN 99 H 0.03 0.07 0.17 -0.55 8.53 8.26 2apnA17 ASN 99 HA 0.03 -0.09 0.49 -0.75 4.76 4.44 2apnA17 ASN 99 HB2 0.04 0.00 0.08 -0.04 2.88 2.96 2apnA17 ASN 99 HB3 0.06 -0.10 -0.36 -0.04 2.79 2.35 2apnA17 ASN 99 HD21 0.13 0.27 0.39 -0.04 7.03 7.78 2apnA17 ASN 99 HD22 0.10 0.08 -0.18 -0.04 7.74 7.70 2apnA17 PRO 100 HA 0.06 0.02 0.37 -0.51 4.44 4.38 2apnA17 PRO 100 HB2 -0.00 0.10 -0.07 -0.04 2.28 2.26 2apnA17 PRO 100 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 2apnA17 PRO 100 HG2 -0.00 -0.28 -0.04 -0.04 2.03 1.67 2apnA17 PRO 100 HG3 -0.02 0.35 -0.01 -0.04 2.03 2.31 2apnA17 PRO 100 HD2 0.01 -0.03 0.20 -0.04 3.68 3.82 2apnA17 PRO 100 HD3 -0.01 0.14 0.19 -0.04 3.65 3.93 2apnA17 ASN 101 H 0.04 -0.34 -0.27 -0.55 8.53 7.41 2apnA17 ASN 101 HA 0.07 0.36 0.10 -0.75 4.76 4.54 2apnA17 ASN 101 HB2 -0.05 0.09 0.22 -0.04 2.88 3.10 2apnA17 ASN 101 HB3 -0.01 0.22 0.40 -0.04 2.79 3.36 2apnA17 ASN 101 HD21 -0.07 -0.03 -0.08 -0.04 7.03 6.81 2apnA17 ASN 101 HD22 -0.17 0.08 -0.06 -0.04 7.74 7.55 2apnA17 ALA 102 H 0.03 -0.14 -0.03 -0.55 8.40 7.71 2apnA17 ALA 102 HA 0.01 -0.06 0.27 -0.75 4.34 3.81 2apnA17 ALA 102 HB3 0.01 0.12 -0.07 -0.04 1.41 1.44 2apnA17 THR 103 H 0.00 -0.20 -0.04 -0.55 8.28 7.49 2apnA17 THR 103 HA -0.01 0.21 0.67 -0.75 4.39 4.51 2apnA17 THR 103 HB -0.02 0.01 -0.04 -0.04 4.32 4.23 2apnA17 THR 103 HG23 -0.02 0.06 -0.38 -0.04 1.22 0.84 2apnA17 SER 104 H -0.01 -0.02 -0.01 -0.55 8.46 7.88 2apnA17 SER 104 HA -0.01 0.18 0.69 -0.75 4.49 4.60 2apnA17 SER 104 HB2 -0.01 0.08 -0.19 -0.04 3.95 3.79 2apnA17 SER 104 HB3 -0.02 -0.04 0.13 -0.04 3.93 3.97 2apnA17 THR 105 H -0.00 0.15 0.05 -0.55 8.28 7.92 2apnA17 THR 105 HA -0.00 -0.01 0.51 -0.75 4.39 4.13 2apnA17 THR 105 HB 0.00 -0.00 0.01 -0.04 4.32 4.29 2apnA17 THR 105 HG23 0.01 0.01 0.11 -0.04 1.22 1.31 2apnA17 CYS 106 H -0.01 0.15 0.23 -0.55 8.50 8.32 2apnA17 CYS 106 HA -0.02 0.09 0.82 -0.75 4.58 4.73 2apnA17 CYS 106 HB2 -0.04 0.01 0.05 -0.04 2.97 2.95 2apnA17 CYS 106 HB3 -0.03 0.15 -0.08 -0.04 2.97 2.97 2apnA17 GLY 107 H -0.01 0.14 0.14 -0.55 8.43 8.16 2apnA17 GLY 107 HA2 -0.01 0.08 0.34 -0.51 4.01 3.91 2apnA17 GLY 107 HA3 -0.01 0.17 0.70 -0.51 4.01 4.37 2apnA17 CYS 108 H 0.00 0.03 0.08 -0.55 8.50 8.07 2apnA17 CYS 108 HA 0.02 0.03 0.29 -0.75 4.58 4.17 2apnA17 CYS 108 HB2 0.01 0.24 0.06 -0.04 2.97 3.25 2apnA17 CYS 108 HB3 0.02 0.01 0.19 -0.04 2.97 3.15 2apnA17 GLY 109 H 0.02 -0.01 -0.31 -0.55 8.43 7.58 2apnA17 GLY 109 HA2 0.06 0.22 0.92 -0.51 4.01 4.70 2apnA17 GLY 109 HA3 0.03 0.04 0.18 -0.51 4.01 3.75 2apnA17 SER 110 H 0.07 0.26 0.11 -0.55 8.46 8.36 2apnA17 SER 110 HA 0.01 0.07 0.41 -0.75 4.49 4.23 2apnA17 SER 110 HB2 0.01 -0.09 -0.35 -0.04 3.95 3.48 2apnA17 SER 110 HB3 -0.02 0.00 -0.08 -0.04 3.93 3.79 2apnA17 SER 111 H 0.02 0.04 0.13 -0.55 8.46 8.10 2apnA17 SER 111 HA -0.13 0.25 0.89 -0.75 4.49 4.75 2apnA17 SER 111 HB2 -0.88 0.02 0.05 -0.04 3.95 3.10 2apnA17 SER 111 HB3 -0.47 -0.03 0.17 -0.04 3.93 3.56 2apnA17 PHE 112 H -0.42 0.04 0.15 -0.55 8.34 7.56 2apnA17 PHE 112 HA -0.00 -0.02 0.36 -0.75 4.62 4.20 2apnA17 PHE 112 HB2 -0.00 0.32 0.08 -0.04 3.15 3.51 2apnA17 PHE 112 HB3 -0.00 -0.14 0.20 -0.04 3.06 3.07 2apnA17 PHE 112 HD2 -0.00 0.06 -0.10 -0.04 7.28 7.20 2apnA17 PHE 112 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.34 2apnA17 PHE 112 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 2apnA17 SER 113 H 0.20 0.03 0.13 -0.55 8.46 8.27 2apnA17 SER 113 HA 0.06 0.11 0.50 -0.75 4.49 4.41 2apnA17 SER 113 HB2 0.04 -0.10 0.17 -0.04 3.95 4.02 2apnA17 SER 113 HB3 0.06 -0.02 0.11 -0.04 3.93 4.04 2apnA17 ILE 114 H 0.03 0.03 0.04 -0.55 8.25 7.81 2apnA17 ILE 114 HA 0.03 0.12 0.14 -0.75 4.18 3.72 2apnA17 ILE 114 HB 0.02 0.04 0.05 -0.04 1.89 1.96 2apnA17 ILE 114 HG12 0.01 0.04 -0.00 -0.04 1.49 1.50 2apnA17 ILE 114 HG13 0.01 0.01 0.02 -0.04 1.21 1.22 2apnA17 ILE 114 HG23 0.02 -0.00 0.05 -0.04 0.93 0.95 2apnA17 ILE 114 HD13 0.02 -0.01 0.02 -0.04 0.88 0.87