============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 8 1.000 5.592 16.778 18.878 -99.200 -91.000 HIS 12 0.900 9.602 14.651 16.781 -99.200 -91.000 TYR 25 0.840 22.267 27.546 1.995 -99.200 -91.000 PHE 46 1.000 26.358 29.987 5.495 -99.200 -91.000 HIS 48 0.900 27.047 27.831 -1.603 -99.200 -91.000 TYR 73 0.840 46.424 38.063 1.530 -99.200 -91.000 TYR 92 0.840 17.901 34.898 20.424 -99.200 -91.000 TYR 97 0.840 19.515 35.022 9.175 -99.200 -91.000 HIS 105 0.900 36.490 39.235 -8.626 -99.200 -91.000 HIS 119 0.900 36.090 39.362 9.409 -99.200 -91.000 PHE 120 1.000 32.830 36.683 2.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3djpA1 LYS 1 HA 0.01 -0.09 0.21 -0.75 4.32 3.69 3djpA1 LYS 1 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 3djpA1 LYS 1 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 3djpA1 LYS 1 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.30 3djpA1 LYS 1 HG3 0.01 0.10 -0.48 -0.04 1.46 1.06 3djpA1 LYS 1 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 3djpA1 LYS 1 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3djpA1 LYS 1 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 3djpA1 LYS 1 HE3 0.01 0.10 -0.05 -0.04 2.99 3.01 3djpA1 GLU 2 H 0.01 0.09 0.06 -0.55 8.60 8.21 3djpA1 GLU 2 HA 0.01 -0.00 0.50 -0.75 4.29 4.05 3djpA1 GLU 2 HB2 0.01 0.03 0.11 -0.04 2.09 2.19 3djpA1 GLU 2 HB3 0.01 -0.01 0.10 -0.04 1.99 2.04 3djpA1 GLU 2 HG2 0.02 0.13 -0.21 -0.04 2.34 2.24 3djpA1 GLU 2 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.25 3djpA1 SER 3 H 0.02 0.08 0.23 -0.55 8.46 8.23 3djpA1 SER 3 HA 0.02 0.18 0.45 -0.75 4.49 4.38 3djpA1 SER 3 HB2 0.02 -0.03 0.19 -0.04 3.95 4.08 3djpA1 SER 3 HB3 0.01 0.18 0.19 -0.04 3.93 4.27 3djpA1 ALA 4 H 0.02 0.20 0.19 -0.55 8.40 8.26 3djpA1 ALA 4 HA 0.05 0.15 0.47 -0.75 4.34 4.26 3djpA1 ALA 4 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 3djpA1 ALA 5 H 0.03 0.08 -0.10 -0.55 8.40 7.86 3djpA1 ALA 5 HA 0.05 0.12 0.39 -0.75 4.34 4.15 3djpA1 ALA 5 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 3djpA1 ALA 6 H 0.04 0.03 -0.25 -0.55 8.40 7.68 3djpA1 ALA 6 HA 0.05 0.08 0.39 -0.75 4.34 4.11 3djpA1 ALA 6 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 3djpA1 LYS 7 H 0.06 0.50 -0.29 -0.55 8.42 8.14 3djpA1 LYS 7 HA 0.01 0.04 0.44 -0.75 4.32 4.05 3djpA1 LYS 7 HB2 0.03 0.04 0.02 -0.04 1.87 1.93 3djpA1 LYS 7 HB3 0.07 0.07 0.14 -0.04 1.79 2.03 3djpA1 LYS 7 HG2 0.04 -0.00 -0.22 -0.04 1.46 1.23 3djpA1 LYS 7 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 3djpA1 LYS 7 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 3djpA1 LYS 7 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 3djpA1 LYS 7 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.94 3djpA1 LYS 7 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 3djpA1 PHE 8 H 0.22 0.53 -0.15 -0.55 8.34 8.38 3djpA1 PHE 8 HA 0.16 0.04 0.49 -0.75 4.62 4.54 3djpA1 PHE 8 HB2 0.07 0.01 0.11 -0.04 3.15 3.29 3djpA1 PHE 8 HB3 0.05 0.12 0.14 -0.04 3.06 3.33 3djpA1 PHE 8 HD2 0.07 0.01 -0.17 -0.04 7.28 7.14 3djpA1 PHE 8 HE2 -0.06 -0.00 -0.08 -0.04 7.38 7.19 3djpA1 PHE 8 HZ -0.04 0.01 -0.05 -0.04 7.32 7.20 3djpA1 GLU 9 H 0.19 0.42 -0.13 -0.55 8.60 8.53 3djpA1 GLU 9 HA 0.09 -0.01 0.47 -0.75 4.29 4.08 3djpA1 GLU 9 HB2 0.06 0.07 0.16 -0.04 2.09 2.33 3djpA1 GLU 9 HB3 0.04 0.00 0.04 -0.04 1.99 2.03 3djpA1 GLU 9 HG2 0.17 -0.04 0.02 -0.04 2.34 2.45 3djpA1 GLU 9 HG3 0.16 0.16 0.06 -0.04 2.34 2.68 3djpA1 ARG 10 H -0.02 0.48 -0.16 -0.55 8.46 8.21 3djpA1 ARG 10 HA -0.06 0.06 0.42 -0.75 4.34 4.00 3djpA1 ARG 10 HB2 -0.03 -0.04 0.11 -0.04 1.90 1.89 3djpA1 ARG 10 HB3 -0.05 0.04 0.20 -0.04 1.80 1.95 3djpA1 ARG 10 HG2 -0.08 0.03 -0.29 -0.04 1.67 1.28 3djpA1 ARG 10 HG3 -0.06 -0.00 0.02 -0.04 1.67 1.59 3djpA1 ARG 10 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 3djpA1 ARG 10 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.12 3djpA1 GLN 11 H -0.21 0.57 -0.05 -0.55 8.47 8.25 3djpA1 GLN 11 HA -0.28 0.06 0.46 -0.75 4.36 3.84 3djpA1 GLN 11 HB2 -0.74 0.02 0.11 -0.04 2.15 1.50 3djpA1 GLN 11 HB3 -0.85 -0.07 0.04 -0.04 2.02 1.10 3djpA1 GLN 11 HG2 -0.19 -0.03 0.01 -0.04 2.40 2.15 3djpA1 GLN 11 HG3 -0.15 0.16 0.10 -0.04 2.39 2.45 3djpA1 GLN 11 HE21 0.05 -0.06 -0.04 -0.04 6.97 6.89 3djpA1 GLN 11 HE22 -0.10 0.05 -0.06 -0.04 7.69 7.54 3djpA1 HIS 12 H -0.34 0.35 -0.25 -0.55 8.41 7.63 3djpA1 HIS 12 HA -0.21 0.22 0.96 -0.75 4.63 4.84 3djpA1 HIS 12 HB2 -1.41 0.09 -0.01 -0.04 3.26 1.90 3djpA1 HIS 12 HB3 -0.48 -0.09 0.06 -0.04 3.20 2.65 3djpA1 HIS 12 HD2 -0.62 -0.04 0.02 -0.04 6.97 6.28 3djpA1 HIS 12 HE1 -0.07 -0.03 -0.05 -0.04 7.75 7.56 3djpA1 MET 13 H -0.12 0.49 0.08 -0.55 8.47 8.37 3djpA1 MET 13 HA -0.00 0.12 1.08 -0.75 4.52 4.97 3djpA1 MET 13 HB2 0.01 0.17 0.25 -0.04 2.15 2.54 3djpA1 MET 13 HB3 0.03 -0.12 0.02 -0.04 2.03 1.92 3djpA1 MET 13 HG2 0.10 0.03 -0.13 -0.04 2.63 2.58 3djpA1 MET 13 HG3 0.16 -0.06 -0.01 -0.04 2.56 2.61 3djpA1 MET 13 HE3 0.07 -0.02 0.01 -0.04 2.10 2.11 3djpA1 ASP 14 H 0.00 0.17 -0.03 -0.55 8.40 8.00 3djpA1 ASP 14 HA -0.01 0.15 0.46 -0.75 4.63 4.48 3djpA1 ASP 14 HB2 -0.02 0.12 -0.11 -0.04 2.71 2.66 3djpA1 ASP 14 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.71 3djpA1 SER 15 H 0.01 0.13 -0.03 -0.55 8.46 8.03 3djpA1 SER 15 HA 0.01 0.04 0.38 -0.75 4.49 4.16 3djpA1 SER 15 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 3djpA1 SER 15 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93 3djpA1 GLY 16 H 0.01 0.20 0.22 -0.55 8.43 8.32 3djpA1 GLY 16 HA2 0.01 -0.01 0.34 -0.51 4.01 3.83 3djpA1 GLY 16 HA3 0.01 0.14 0.53 -0.51 4.01 4.18 3djpA1 ASN 17 H 0.01 0.12 0.14 -0.55 8.53 8.24 3djpA1 ASN 17 HA 0.01 0.17 0.59 -0.75 4.76 4.78 3djpA1 ASN 17 HB2 0.01 -0.03 0.12 -0.04 2.88 2.94 3djpA1 ASN 17 HB3 0.01 0.03 -0.01 -0.04 2.79 2.77 3djpA1 ASN 17 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 3djpA1 ASN 17 HD22 0.01 -0.00 0.02 -0.04 7.74 7.73 3djpA1 SER 18 H 0.01 0.06 -0.12 -0.55 8.46 7.87 3djpA1 SER 18 HA 0.00 0.24 0.85 -0.75 4.49 4.83 3djpA1 SER 18 HB2 0.01 -0.01 0.15 -0.04 3.95 4.05 3djpA1 SER 18 HB3 0.01 -0.06 0.14 -0.04 3.93 3.97 3djpA1 PRO 19 HA 0.00 0.08 0.26 -0.51 4.44 4.28 3djpA1 PRO 19 HB2 -0.00 0.06 -0.09 -0.04 2.28 2.20 3djpA1 PRO 19 HB3 -0.00 0.15 0.01 -0.04 2.02 2.15 3djpA1 PRO 19 HG2 0.00 -0.04 0.02 -0.04 2.03 1.96 3djpA1 PRO 19 HG3 0.00 0.13 -0.01 -0.04 2.03 2.12 3djpA1 PRO 19 HD2 0.00 0.19 -0.11 -0.04 3.68 3.72 3djpA1 PRO 19 HD3 0.00 0.22 -0.35 -0.04 3.65 3.49 3djpA1 SER 20 H 0.00 0.08 -0.26 -0.55 8.46 7.74 3djpA1 SER 20 HA 0.00 0.22 0.59 -0.75 4.49 4.56 3djpA1 SER 20 HB2 0.00 0.02 0.08 -0.04 3.95 4.00 3djpA1 SER 20 HB3 -0.00 0.02 -0.00 -0.04 3.93 3.91 3djpA1 SER 21 H 0.01 0.29 -0.40 -0.55 8.46 7.82 3djpA1 SER 21 HA 0.01 0.02 0.37 -0.75 4.49 4.14 3djpA1 SER 21 HB2 0.01 0.02 0.13 -0.04 3.95 4.08 3djpA1 SER 21 HB3 0.02 0.14 0.07 -0.04 3.93 4.12 3djpA1 SER 22 H 0.01 0.15 0.19 -0.55 8.46 8.26 3djpA1 SER 22 HA 0.03 0.16 0.48 -0.75 4.49 4.41 3djpA1 SER 22 HB2 -0.03 0.02 0.07 -0.04 3.95 3.96 3djpA1 SER 22 HB3 -0.03 0.07 0.14 -0.04 3.93 4.07 3djpA1 SER 23 H 0.02 0.07 -0.18 -0.55 8.46 7.83 3djpA1 SER 23 HA 0.05 0.08 0.49 -0.75 4.49 4.36 3djpA1 SER 23 HB2 0.04 0.04 0.15 -0.04 3.95 4.13 3djpA1 SER 23 HB3 0.03 -0.01 0.12 -0.04 3.93 4.03 3djpA1 ASN 24 H 0.05 0.47 -0.63 -0.55 8.53 7.88 3djpA1 ASN 24 HA 0.05 0.11 0.75 -0.75 4.76 4.93 3djpA1 ASN 24 HB2 0.03 0.14 -0.02 -0.04 2.88 2.99 3djpA1 ASN 24 HB3 0.02 0.03 0.01 -0.04 2.79 2.82 3djpA1 ASN 24 HD21 0.02 -0.06 -0.07 -0.04 7.03 6.88 3djpA1 ASN 24 HD22 0.02 0.06 -0.05 -0.04 7.74 7.72 3djpA1 TYR 25 H 0.16 0.49 -0.27 -0.55 8.29 8.12 3djpA1 TYR 25 HA -0.05 0.08 0.27 -0.75 4.56 4.11 3djpA1 TYR 25 HB2 -0.04 0.05 0.13 -0.04 3.06 3.16 3djpA1 TYR 25 HB3 -0.02 0.01 0.12 -0.04 2.98 3.05 3djpA1 TYR 25 HD2 -0.05 -0.00 -0.12 -0.04 7.15 6.95 3djpA1 TYR 25 HE2 -0.10 0.01 -0.10 -0.04 6.85 6.62 3djpA1 CYS 26 H 0.16 0.17 -0.22 -0.55 8.50 8.06 3djpA1 CYS 26 HA -0.17 0.04 0.30 -0.75 4.58 4.00 3djpA1 CYS 26 HB2 0.14 0.04 -0.18 -0.04 2.97 2.94 3djpA1 CYS 26 HB3 -0.05 0.03 -0.17 -0.04 2.97 2.74 3djpA1 ASN 27 H 0.06 0.15 -0.29 -0.55 8.53 7.91 3djpA1 ASN 27 HA 0.17 0.04 0.31 -0.75 4.76 4.52 3djpA1 ASN 27 HB2 0.03 0.14 0.13 -0.04 2.88 3.15 3djpA1 ASN 27 HB3 0.05 0.06 0.03 -0.04 2.79 2.89 3djpA1 ASN 27 HD21 0.06 -0.01 0.10 -0.04 7.03 7.14 3djpA1 ASN 27 HD22 0.05 0.03 0.08 -0.04 7.74 7.85 3djpA1 LEU 28 H -0.09 0.50 -0.22 -0.55 8.37 8.02 3djpA1 LEU 28 HA -0.07 0.06 0.39 -0.75 4.35 3.97 3djpA1 LEU 28 HB2 -0.19 0.08 0.13 -0.04 1.64 1.62 3djpA1 LEU 28 HB3 -0.12 -0.05 0.01 -0.04 1.64 1.44 3djpA1 LEU 28 HG -0.04 0.17 0.04 -0.04 1.64 1.77 3djpA1 LEU 28 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.80 3djpA1 LEU 28 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.79 3djpA1 MET 29 H -0.38 0.66 -0.01 -0.55 8.47 8.19 3djpA1 MET 29 HA -0.34 0.03 0.33 -0.75 4.52 3.78 3djpA1 MET 29 HB2 -0.77 0.03 0.03 -0.04 2.15 1.39 3djpA1 MET 29 HB3 -1.02 -0.03 -0.13 -0.04 2.03 0.81 3djpA1 MET 29 HG2 -1.17 0.06 -0.00 -0.04 2.63 1.48 3djpA1 MET 29 HG3 -2.13 -0.06 -0.10 -0.04 2.56 0.23 3djpA1 MET 29 HE3 -0.77 -0.00 -0.06 -0.04 2.10 1.22 3djpA1 MET 30 H -0.19 0.75 -0.08 -0.55 8.47 8.40 3djpA1 MET 30 HA -0.00 0.02 0.31 -0.75 4.52 4.10 3djpA1 MET 30 HB2 -0.27 0.13 -0.06 -0.04 2.15 1.91 3djpA1 MET 30 HB3 -0.23 -0.02 -0.17 -0.04 2.03 1.57 3djpA1 MET 30 HG2 -0.37 0.01 -0.04 -0.04 2.63 2.19 3djpA1 MET 30 HG3 -1.67 -0.02 -0.21 -0.04 2.56 0.62 3djpA1 MET 30 HE3 -0.19 0.03 -0.16 -0.04 2.10 1.74 3djpA1 CYS 31 H -0.05 0.38 -0.43 -0.55 8.50 7.85 3djpA1 CYS 31 HA 0.02 -0.04 0.49 -0.75 4.58 4.29 3djpA1 CYS 31 HB2 0.01 0.04 0.11 -0.04 2.97 3.09 3djpA1 CYS 31 HB3 -0.03 0.15 0.19 -0.04 2.97 3.23 3djpA1 CYS 32 H -0.07 0.68 0.06 -0.55 8.50 8.62 3djpA1 CYS 32 HA -0.03 0.02 0.38 -0.75 4.58 4.20 3djpA1 CYS 32 HB2 -0.07 -0.00 0.12 -0.04 2.97 2.97 3djpA1 CYS 32 HB3 -0.11 0.02 0.16 -0.04 2.97 2.99 3djpA1 ARG 33 H -0.03 0.71 -0.21 -0.55 8.46 8.38 3djpA1 ARG 33 HA 0.01 0.11 0.58 -0.75 4.34 4.29 3djpA1 ARG 33 HB2 0.14 0.05 0.02 -0.04 1.90 2.07 3djpA1 ARG 33 HB3 0.10 -0.05 0.14 -0.04 1.80 1.94 3djpA1 ARG 33 HG2 -0.06 0.02 0.01 -0.04 1.67 1.61 3djpA1 ARG 33 HG3 0.16 -0.08 -0.02 -0.04 1.67 1.69 3djpA1 ARG 33 HD2 0.05 -0.01 -0.00 -0.04 3.22 3.22 3djpA1 ARG 33 HD3 -0.00 0.06 -0.15 -0.04 3.22 3.09 3djpA1 LYS 34 H 0.01 0.42 -0.71 -0.55 8.42 7.59 3djpA1 LYS 34 HA 0.02 0.02 0.32 -0.75 4.32 3.93 3djpA1 LYS 34 HB2 0.01 0.11 0.01 -0.04 1.87 1.97 3djpA1 LYS 34 HB3 0.02 -0.09 0.17 -0.04 1.79 1.85 3djpA1 LYS 34 HG2 0.01 0.05 -0.22 -0.04 1.46 1.26 3djpA1 LYS 34 HG3 0.01 -0.07 -0.03 -0.04 1.46 1.33 3djpA1 LYS 34 HD2 0.01 -0.10 0.04 -0.04 1.69 1.60 3djpA1 LYS 34 HD3 0.01 0.19 0.06 -0.04 1.68 1.89 3djpA1 LYS 34 HE2 -0.00 0.25 0.12 -0.04 2.99 3.31 3djpA1 LYS 34 HE3 0.00 -0.09 0.03 -0.04 2.99 2.89 3djpA1 MET 35 H 0.02 0.66 0.02 -0.55 8.47 8.62 3djpA1 MET 35 HA 0.02 0.22 1.00 -0.75 4.52 5.01 3djpA1 MET 35 HB2 -0.01 0.03 0.05 -0.04 2.15 2.17 3djpA1 MET 35 HB3 0.00 -0.10 0.19 -0.04 2.03 2.08 3djpA1 MET 35 HG2 -0.02 -0.01 0.04 -0.04 2.63 2.60 3djpA1 MET 35 HG3 -0.00 0.18 -0.30 -0.04 2.56 2.39 3djpA1 MET 35 HE3 -0.02 0.02 -0.10 -0.04 2.10 1.96 3djpA1 THR 36 H 0.07 0.10 -0.09 -0.55 8.28 7.81 3djpA1 THR 36 HA 0.16 0.30 0.80 -0.75 4.39 4.90 3djpA1 THR 36 HB 0.18 -0.06 0.07 -0.04 4.32 4.46 3djpA1 THR 36 HG23 0.20 0.01 -0.35 -0.04 1.22 1.04 3djpA1 GLN 37 H 0.07 0.17 -0.14 -0.55 8.47 8.03 3djpA1 GLN 37 HA 0.17 0.11 0.84 -0.75 4.36 4.74 3djpA1 GLN 37 HB2 0.04 0.06 0.10 -0.04 2.15 2.31 3djpA1 GLN 37 HB3 0.06 -0.00 0.05 -0.04 2.02 2.08 3djpA1 GLN 37 HG2 0.06 -0.02 -0.12 -0.04 2.40 2.28 3djpA1 GLN 37 HG3 0.04 0.04 0.01 -0.04 2.39 2.45 3djpA1 GLN 37 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 3djpA1 GLN 37 HE22 0.02 0.04 0.04 -0.04 7.69 7.76 3djpA1 GLY 38 H 0.15 0.17 0.03 -0.55 8.43 8.23 3djpA1 GLY 38 HA2 -0.23 -0.01 0.35 -0.51 4.01 3.61 3djpA1 GLY 38 HA3 -0.15 0.14 0.51 -0.51 4.01 3.99 3djpA1 LYS 39 H -0.17 0.53 -0.59 -0.55 8.42 7.63 3djpA1 LYS 39 HA -0.50 0.04 0.42 -0.75 4.32 3.53 3djpA1 LYS 39 HB2 -0.12 -0.02 0.06 -0.04 1.87 1.74 3djpA1 LYS 39 HB3 -0.19 0.02 -0.30 -0.04 1.79 1.28 3djpA1 LYS 39 HG2 -0.02 0.02 -0.74 -0.04 1.46 0.68 3djpA1 LYS 39 HG3 -0.03 0.01 -0.18 -0.04 1.46 1.22 3djpA1 LYS 39 HD2 -0.07 -0.02 -0.13 -0.04 1.69 1.43 3djpA1 LYS 39 HD3 -0.05 0.05 -0.13 -0.04 1.68 1.51 3djpA1 LYS 39 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.84 3djpA1 LYS 39 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.86 3djpA1 CYS 40 H 0.07 0.10 0.02 -0.55 8.50 8.14 3djpA1 CYS 40 HA 0.18 0.19 0.79 -0.75 4.58 4.99 3djpA1 CYS 40 HB2 0.04 0.00 -0.00 -0.04 2.97 2.97 3djpA1 CYS 40 HB3 0.08 0.08 -0.10 -0.04 2.97 2.99 3djpA1 LYS 41 H 0.13 0.66 0.21 -0.55 8.42 8.87 3djpA1 LYS 41 HA 0.06 0.04 0.51 -0.75 4.32 4.17 3djpA1 LYS 41 HB2 0.04 0.07 0.18 -0.04 1.87 2.12 3djpA1 LYS 41 HB3 0.06 -0.06 0.07 -0.04 1.79 1.82 3djpA1 LYS 41 HG2 0.02 -0.01 -0.14 -0.04 1.46 1.30 3djpA1 LYS 41 HG3 0.02 -0.03 0.10 -0.04 1.46 1.51 3djpA1 LYS 41 HD2 -0.02 0.01 0.06 -0.04 1.69 1.69 3djpA1 LYS 41 HD3 -0.07 -0.06 -0.00 -0.04 1.68 1.50 3djpA1 LYS 41 HE2 -0.05 0.31 0.20 -0.04 2.99 3.41 3djpA1 LYS 41 HE3 -0.01 -0.05 0.09 -0.04 2.99 2.99 3djpA1 PRO 42 HA 0.08 0.05 0.43 -0.51 4.44 4.49 3djpA1 PRO 42 HB2 0.04 -0.00 0.04 -0.04 2.28 2.32 3djpA1 PRO 42 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 3djpA1 PRO 42 HG2 0.03 -0.00 0.11 -0.04 2.03 2.13 3djpA1 PRO 42 HG3 0.03 0.09 0.12 -0.04 2.03 2.23 3djpA1 PRO 42 HD2 0.04 0.06 0.24 -0.04 3.68 3.98 3djpA1 PRO 42 HD3 0.04 0.14 0.30 -0.04 3.65 4.09 3djpA1 VAL 43 H 0.05 0.25 0.00 -0.55 8.24 7.99 3djpA1 VAL 43 HA 0.07 0.31 0.95 -0.75 4.13 4.71 3djpA1 VAL 43 HB 0.03 -0.03 0.07 -0.04 2.12 2.14 3djpA1 VAL 43 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.83 3djpA1 VAL 43 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.80 3djpA1 ASN 44 H -0.05 0.60 0.30 -0.55 8.53 8.83 3djpA1 ASN 44 HA -0.23 0.08 0.48 -0.75 4.76 4.33 3djpA1 ASN 44 HB2 -0.17 0.10 -0.16 -0.04 2.88 2.60 3djpA1 ASN 44 HB3 -0.30 -0.05 -0.07 -0.04 2.79 2.33 3djpA1 ASN 44 HD21 -1.14 0.05 -0.17 -0.04 7.03 5.73 3djpA1 ASN 44 HD22 -1.26 -0.09 -0.34 -0.04 7.74 6.01 3djpA1 THR 45 H -0.57 0.23 0.15 -0.55 8.28 7.54 3djpA1 THR 45 HA -0.30 0.28 1.04 -0.75 4.39 4.66 3djpA1 THR 45 HB -1.52 -0.02 0.02 -0.04 4.32 2.77 3djpA1 THR 45 HG23 -0.36 -0.00 -0.24 -0.04 1.22 0.58 3djpA1 PHE 46 H -0.06 0.68 0.36 -0.55 8.34 8.77 3djpA1 PHE 46 HA -0.20 0.18 0.90 -0.75 4.62 4.75 3djpA1 PHE 46 HB2 -0.03 -0.04 0.09 -0.04 3.15 3.13 3djpA1 PHE 46 HB3 -0.14 0.04 -0.02 -0.04 3.06 2.90 3djpA1 PHE 46 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 3djpA1 PHE 46 HE2 -0.14 0.01 -0.14 -0.04 7.38 7.07 3djpA1 PHE 46 HZ -0.16 0.07 -0.31 -0.04 7.32 6.88 3djpA1 VAL 47 H -0.05 0.25 0.15 -0.55 8.24 8.04 3djpA1 VAL 47 HA -0.15 0.18 1.00 -0.75 4.13 4.41 3djpA1 VAL 47 HB 0.00 0.04 0.11 -0.04 2.12 2.23 3djpA1 VAL 47 HG13 0.03 -0.07 -0.07 -0.04 0.97 0.83 3djpA1 VAL 47 HG23 0.06 0.02 -0.17 -0.04 0.95 0.81 3djpA1 HIS 48 H -0.05 0.80 0.34 -0.55 8.41 8.96 3djpA1 HIS 48 HA 0.03 0.21 0.73 -0.75 4.63 4.85 3djpA1 HIS 48 HB2 -0.01 0.01 0.06 -0.04 3.26 3.29 3djpA1 HIS 48 HB3 -0.02 -0.02 0.14 -0.04 3.20 3.26 3djpA1 HIS 48 HD2 -0.04 -0.01 -0.41 -0.04 6.97 6.46 3djpA1 HIS 48 HE1 -0.07 0.01 -0.14 -0.04 7.75 7.50 3djpA1 GLU 49 H 0.04 0.07 -0.31 -0.55 8.60 7.86 3djpA1 GLU 49 HA 0.04 0.14 0.67 -0.75 4.29 4.39 3djpA1 GLU 49 HB2 0.03 0.04 -0.03 -0.04 2.09 2.09 3djpA1 GLU 49 HB3 0.03 -0.05 0.11 -0.04 1.99 2.03 3djpA1 GLU 49 HG2 0.04 -0.02 0.01 -0.04 2.34 2.34 3djpA1 GLU 49 HG3 0.03 0.06 0.03 -0.04 2.34 2.41 3djpA1 SER 50 H 0.02 0.09 0.16 -0.55 8.46 8.19 3djpA1 SER 50 HA 0.03 0.17 0.46 -0.75 4.49 4.39 3djpA1 SER 50 HB2 0.01 0.04 0.17 -0.04 3.95 4.13 3djpA1 SER 50 HB3 0.02 0.11 0.17 -0.04 3.93 4.18 3djpA1 LEU 51 H 0.02 0.21 0.19 -0.55 8.37 8.24 3djpA1 LEU 51 HA 0.02 0.14 0.53 -0.75 4.35 4.28 3djpA1 LEU 51 HB2 0.02 0.08 0.16 -0.04 1.64 1.86 3djpA1 LEU 51 HB3 0.01 -0.02 0.13 -0.04 1.64 1.72 3djpA1 LEU 51 HG 0.01 -0.03 -0.11 -0.04 1.64 1.47 3djpA1 LEU 51 HD13 0.02 0.01 0.06 -0.04 0.93 0.98 3djpA1 LEU 51 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 3djpA1 ALA 52 H 0.01 0.08 -0.15 -0.55 8.40 7.80 3djpA1 ALA 52 HA 0.00 0.13 0.41 -0.75 4.34 4.13 3djpA1 ALA 52 HB3 0.00 0.02 0.03 -0.04 1.41 1.43 3djpA1 ASP 53 H 0.01 0.06 -0.28 -0.55 8.40 7.64 3djpA1 ASP 53 HA 0.01 0.09 0.46 -0.75 4.63 4.43 3djpA1 ASP 53 HB2 0.02 0.06 0.09 -0.04 2.71 2.83 3djpA1 ASP 53 HB3 0.01 0.03 -0.03 -0.04 2.70 2.67 3djpA1 VAL 54 H 0.02 0.40 -0.23 -0.55 8.24 7.87 3djpA1 VAL 54 HA 0.02 0.03 0.51 -0.75 4.13 3.94 3djpA1 VAL 54 HB 0.02 0.08 0.11 -0.04 2.12 2.29 3djpA1 VAL 54 HG13 0.04 -0.00 -0.06 -0.04 0.97 0.91 3djpA1 VAL 54 HG23 0.04 0.04 -0.08 -0.04 0.95 0.90 3djpA1 LYS 55 H 0.00 0.69 -0.00 -0.55 8.42 8.56 3djpA1 LYS 55 HA -0.02 0.04 0.49 -0.75 4.32 4.07 3djpA1 LYS 55 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 3djpA1 LYS 55 HB3 -0.02 0.02 0.01 -0.04 1.79 1.76 3djpA1 LYS 55 HG2 -0.01 -0.00 0.08 -0.04 1.46 1.49 3djpA1 LYS 55 HG3 0.00 0.09 0.08 -0.04 1.46 1.59 3djpA1 LYS 55 HD2 -0.00 -0.08 -0.08 -0.04 1.69 1.48 3djpA1 LYS 55 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.62 3djpA1 LYS 55 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 3djpA1 LYS 55 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.88 3djpA1 ALA 56 H -0.01 0.41 -0.38 -0.55 8.40 7.88 3djpA1 ALA 56 HA -0.04 0.03 0.31 -0.75 4.34 3.89 3djpA1 ALA 56 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 3djpA1 VAL 57 H -0.02 0.41 -0.55 -0.55 8.24 7.53 3djpA1 VAL 57 HA 0.00 -0.06 0.29 -0.75 4.13 3.61 3djpA1 VAL 57 HB -0.01 0.19 0.03 -0.04 2.12 2.29 3djpA1 VAL 57 HG13 0.05 -0.02 -0.38 -0.04 0.97 0.58 3djpA1 VAL 57 HG23 0.02 -0.01 0.09 -0.04 0.95 1.01 3djpA1 CYS 58 H -0.13 0.46 -0.41 -0.55 8.50 7.88 3djpA1 CYS 58 HA -0.79 0.01 0.17 -0.75 4.58 3.21 3djpA1 CYS 58 HB2 -0.19 0.21 -0.01 -0.04 2.97 2.94 3djpA1 CYS 58 HB3 -0.35 -0.06 -0.05 -0.04 2.97 2.47 3djpA1 SER 59 H -0.15 0.52 -0.60 -0.55 8.46 7.68 3djpA1 SER 59 HA -0.13 0.19 0.79 -0.75 4.49 4.59 3djpA1 SER 59 HB2 -0.03 -0.06 0.19 -0.04 3.95 4.00 3djpA1 SER 59 HB3 -0.08 -0.02 -0.01 -0.04 3.93 3.78 3djpA1 GLN 60 H -0.02 0.55 -0.16 -0.55 8.47 8.30 3djpA1 GLN 60 HA 0.05 0.10 0.72 -0.75 4.36 4.47 3djpA1 GLN 60 HB2 0.06 0.17 0.19 -0.04 2.15 2.52 3djpA1 GLN 60 HB3 0.05 -0.12 0.27 -0.04 2.02 2.18 3djpA1 GLN 60 HG2 0.02 -0.02 -0.00 -0.04 2.40 2.36 3djpA1 GLN 60 HG3 0.00 0.15 -0.21 -0.04 2.39 2.30 3djpA1 GLN 60 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.82 3djpA1 GLN 60 HE22 0.00 0.09 -0.17 -0.04 7.69 7.57 3djpA1 LYS 61 H 0.07 0.29 0.18 -0.55 8.42 8.41 3djpA1 LYS 61 HA 0.05 0.06 0.47 -0.75 4.32 4.14 3djpA1 LYS 61 HB2 0.01 -0.03 0.08 -0.04 1.87 1.88 3djpA1 LYS 61 HB3 0.01 0.07 0.15 -0.04 1.79 1.98 3djpA1 LYS 61 HG2 -0.03 0.06 -0.35 -0.04 1.46 1.10 3djpA1 LYS 61 HG3 -0.02 0.01 -0.03 -0.04 1.46 1.38 3djpA1 LYS 61 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 3djpA1 LYS 61 HD3 -0.05 0.00 -0.05 -0.04 1.68 1.54 3djpA1 LYS 61 HE2 -0.05 -0.03 -0.11 -0.04 2.99 2.75 3djpA1 LYS 61 HE3 -0.04 0.04 -0.05 -0.04 2.99 2.89 3djpA1 LYS 62 H 0.01 0.16 0.24 -0.55 8.42 8.27 3djpA1 LYS 62 HA -0.45 0.23 0.69 -0.75 4.32 4.05 3djpA1 LYS 62 HB2 -0.08 -0.07 0.18 -0.04 1.87 1.85 3djpA1 LYS 62 HB3 -0.18 -0.03 -0.05 -0.04 1.79 1.49 3djpA1 LYS 62 HG2 -0.74 0.10 0.04 -0.04 1.46 0.82 3djpA1 LYS 62 HG3 -0.04 -0.01 0.06 -0.04 1.46 1.43 3djpA1 LYS 62 HD2 -0.07 -0.06 0.02 -0.04 1.69 1.54 3djpA1 LYS 62 HD3 -0.17 -0.05 -0.01 -0.04 1.68 1.41 3djpA1 LYS 62 HE2 -0.13 -0.04 0.02 -0.04 2.99 2.80 3djpA1 LYS 62 HE3 -0.14 0.06 0.10 -0.04 2.99 2.98 3djpA1 VAL 63 H -0.24 0.57 0.06 -0.55 8.24 8.08 3djpA1 VAL 63 HA -0.09 0.11 0.52 -0.75 4.13 3.92 3djpA1 VAL 63 HB -0.06 0.01 -0.03 -0.04 2.12 1.99 3djpA1 VAL 63 HG13 -0.06 0.02 -0.29 -0.04 0.97 0.61 3djpA1 VAL 63 HG23 -0.07 -0.02 -0.42 -0.04 0.95 0.40 3djpA1 THR 64 H -0.07 0.11 0.04 -0.55 8.28 7.82 3djpA1 THR 64 HA -0.08 0.09 0.65 -0.75 4.39 4.30 3djpA1 THR 64 HB -0.04 -0.04 0.03 -0.04 4.32 4.23 3djpA1 THR 64 HG23 -0.04 0.10 -0.08 -0.04 1.22 1.16 3djpA1 CYS 65 H -0.05 0.51 0.17 -0.55 8.50 8.58 3djpA1 CYS 65 HA -0.02 0.07 0.32 -0.75 4.58 4.19 3djpA1 CYS 65 HB2 -0.03 -0.13 -0.01 -0.04 2.97 2.77 3djpA1 CYS 65 HB3 -0.00 -0.04 0.01 -0.04 2.97 2.90 3djpA1 LYS 66 H 0.00 0.15 0.08 -0.55 8.42 8.10 3djpA1 LYS 66 HA -0.00 0.12 0.37 -0.75 4.32 4.05 3djpA1 LYS 66 HB2 0.03 -0.03 0.10 -0.04 1.87 1.93 3djpA1 LYS 66 HB3 0.02 0.04 -0.01 -0.04 1.79 1.79 3djpA1 LYS 66 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 3djpA1 LYS 66 HG3 0.01 -0.04 0.01 -0.04 1.46 1.39 3djpA1 LYS 66 HD2 0.05 0.27 0.08 -0.04 1.69 2.05 3djpA1 LYS 66 HD3 0.04 -0.03 0.04 -0.04 1.68 1.70 3djpA1 LYS 66 HE2 0.03 -0.04 0.03 -0.04 2.99 2.97 3djpA1 LYS 66 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 3djpA1 ASN 67 H -0.01 -0.01 -0.32 -0.55 8.53 7.64 3djpA1 ASN 67 HA -0.01 0.22 0.57 -0.75 4.76 4.78 3djpA1 ASN 67 HB2 -0.03 0.06 0.13 -0.04 2.88 3.00 3djpA1 ASN 67 HB3 -0.03 0.02 0.03 -0.04 2.79 2.77 3djpA1 ASN 67 HD21 -0.13 -0.01 -0.04 -0.04 7.03 6.81 3djpA1 ASN 67 HD22 -0.11 0.07 -0.00 -0.04 7.74 7.65 3djpA1 GLY 68 H -0.02 0.54 -0.53 -0.55 8.43 7.87 3djpA1 GLY 68 HA2 -0.02 0.06 0.26 -0.51 4.01 3.79 3djpA1 GLY 68 HA3 -0.02 0.11 0.47 -0.51 4.01 4.06 3djpA1 GLN 69 H -0.04 -0.03 -0.46 -0.55 8.47 7.39 3djpA1 GLN 69 HA -0.03 0.16 0.59 -0.75 4.36 4.33 3djpA1 GLN 69 HB2 -0.04 -0.08 0.01 -0.04 2.15 2.00 3djpA1 GLN 69 HB3 -0.03 -0.05 0.10 -0.04 2.02 2.00 3djpA1 GLN 69 HG2 -0.03 0.07 -0.01 -0.04 2.40 2.39 3djpA1 GLN 69 HG3 -0.05 0.03 -0.07 -0.04 2.39 2.26 3djpA1 GLN 69 HE21 -0.03 0.03 -0.02 -0.04 6.97 6.91 3djpA1 GLN 69 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 3djpA1 THR 70 H -0.03 0.16 0.14 -0.55 8.28 8.00 3djpA1 THR 70 HA -0.07 0.18 0.78 -0.75 4.39 4.53 3djpA1 THR 70 HB -0.05 0.03 0.19 -0.04 4.32 4.45 3djpA1 THR 70 HG23 -0.04 0.04 -0.08 -0.04 1.22 1.11 3djpA1 ASN 71 H -0.03 -0.00 -0.16 -0.55 8.53 7.79 3djpA1 ASN 71 HA -0.05 0.32 0.98 -0.75 4.76 5.25 3djpA1 ASN 71 HB2 0.11 0.24 0.32 -0.04 2.88 3.52 3djpA1 ASN 71 HB3 0.03 -0.02 0.05 -0.04 2.79 2.81 3djpA1 ASN 71 HD21 0.03 -0.08 -0.09 -0.04 7.03 6.84 3djpA1 ASN 71 HD22 0.05 0.41 0.05 -0.04 7.74 8.21 3djpA1 CYS 72 H -0.16 0.19 -0.12 -0.55 8.50 7.86 3djpA1 CYS 72 HA 0.05 0.30 1.04 -0.75 4.58 5.21 3djpA1 CYS 72 HB2 -0.09 0.18 -0.18 -0.04 2.97 2.85 3djpA1 CYS 72 HB3 -0.06 -0.03 -0.23 -0.04 2.97 2.62 3djpA1 TYR 73 H 0.07 0.41 0.27 -0.55 8.29 8.48 3djpA1 TYR 73 HA -0.02 0.23 0.75 -0.75 4.56 4.76 3djpA1 TYR 73 HB2 -0.02 -0.10 -0.19 -0.04 3.06 2.70 3djpA1 TYR 73 HB3 -0.02 0.19 -0.26 -0.04 2.98 2.85 3djpA1 TYR 73 HD2 -0.01 0.01 -0.40 -0.04 7.15 6.70 3djpA1 TYR 73 HE2 -0.01 -0.02 -0.11 -0.04 6.85 6.68 3djpA1 GLN 74 H 0.05 0.94 0.28 -0.55 8.47 9.20 3djpA1 GLN 74 HA 0.01 0.23 1.04 -0.75 4.36 4.88 3djpA1 GLN 74 HB2 -0.03 -0.07 -0.07 -0.04 2.15 1.94 3djpA1 GLN 74 HB3 -0.02 -0.00 0.05 -0.04 2.02 2.00 3djpA1 GLN 74 HG2 0.01 0.20 -0.13 -0.04 2.40 2.44 3djpA1 GLN 74 HG3 -0.01 -0.07 -0.17 -0.04 2.39 2.10 3djpA1 GLN 74 HE21 -0.33 -0.06 -0.06 -0.04 6.97 6.48 3djpA1 GLN 74 HE22 -0.39 0.20 -0.08 -0.04 7.69 7.38 3djpA1 SER 75 H 0.06 0.58 0.34 -0.55 8.46 8.89 3djpA1 SER 75 HA 0.06 0.01 0.52 -0.75 4.49 4.33 3djpA1 SER 75 HB2 0.06 -0.02 0.13 -0.04 3.95 4.08 3djpA1 SER 75 HB3 0.05 0.00 0.20 -0.04 3.93 4.14 3djpA1 LYS 76 H 0.06 0.11 0.22 -0.55 8.42 8.26 3djpA1 LYS 76 HA 0.07 0.10 0.45 -0.75 4.32 4.19 3djpA1 LYS 76 HB2 0.05 0.01 0.09 -0.04 1.87 1.98 3djpA1 LYS 76 HB3 0.04 0.02 0.16 -0.04 1.79 1.97 3djpA1 LYS 76 HG2 0.04 -0.05 0.13 -0.04 1.46 1.54 3djpA1 LYS 76 HG3 0.04 0.01 -0.06 -0.04 1.46 1.41 3djpA1 LYS 76 HD2 0.03 0.00 -0.00 -0.04 1.69 1.67 3djpA1 LYS 76 HD3 0.02 0.05 0.02 -0.04 1.68 1.73 3djpA1 LYS 76 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 3djpA1 LYS 76 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3djpA1 SER 77 H 0.08 0.03 -0.09 -0.55 8.46 7.93 3djpA1 SER 77 HA 0.07 0.19 0.86 -0.75 4.49 4.85 3djpA1 SER 77 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.90 3djpA1 SER 77 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97 3djpA1 THR 78 H -0.23 0.10 0.05 -0.55 8.28 7.66 3djpA1 THR 78 HA -0.38 0.11 0.14 -0.75 4.39 3.51 3djpA1 THR 78 HB -0.15 -0.02 -0.31 -0.04 4.32 3.80 3djpA1 THR 78 HG23 -0.39 -0.00 -0.10 -0.04 1.22 0.69 3djpA1 MET 79 H -0.06 0.70 0.24 -0.55 8.47 8.80 3djpA1 MET 79 HA -0.00 0.13 0.79 -0.75 4.52 4.68 3djpA1 MET 79 HB2 0.03 0.06 0.03 -0.04 2.15 2.23 3djpA1 MET 79 HB3 0.03 -0.04 -0.02 -0.04 2.03 1.96 3djpA1 MET 79 HG2 0.01 0.04 -0.11 -0.04 2.63 2.53 3djpA1 MET 79 HG3 0.01 0.10 -0.28 -0.04 2.56 2.34 3djpA1 MET 79 HE3 0.03 0.00 -0.17 -0.04 2.10 1.92 3djpA1 ARG 80 H 0.03 0.13 0.11 -0.55 8.46 8.17 3djpA1 ARG 80 HA 0.04 0.18 0.72 -0.75 4.34 4.53 3djpA1 ARG 80 HB2 0.08 -0.06 0.14 -0.04 1.90 2.02 3djpA1 ARG 80 HB3 0.08 0.06 0.03 -0.04 1.80 1.93 3djpA1 ARG 80 HG2 0.01 0.04 -0.02 -0.04 1.67 1.67 3djpA1 ARG 80 HG3 0.01 -0.06 -0.03 -0.04 1.67 1.56 3djpA1 ARG 80 HD2 0.00 0.03 -0.00 -0.04 3.22 3.20 3djpA1 ARG 80 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 3djpA1 ILE 81 H 0.06 0.72 0.51 -0.55 8.25 8.99 3djpA1 ILE 81 HA -0.05 0.15 1.08 -0.75 4.18 4.61 3djpA1 ILE 81 HB -0.04 0.09 0.04 -0.04 1.89 1.93 3djpA1 ILE 81 HG12 0.04 0.09 -0.03 -0.04 1.49 1.55 3djpA1 ILE 81 HG13 0.03 -0.06 -0.30 -0.04 1.21 0.84 3djpA1 ILE 81 HG23 0.06 -0.01 -0.30 -0.04 0.93 0.64 3djpA1 ILE 81 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.74 3djpA1 THR 82 H -0.02 0.69 0.36 -0.55 8.28 8.76 3djpA1 THR 82 HA 0.08 0.28 1.08 -0.75 4.39 5.07 3djpA1 THR 82 HB 0.30 -0.06 0.10 -0.04 4.32 4.62 3djpA1 THR 82 HG23 0.18 -0.01 -0.22 -0.04 1.22 1.13 3djpA1 ASP 83 H 0.05 0.66 0.34 -0.55 8.40 8.91 3djpA1 ASP 83 HA -0.03 0.14 0.93 -0.75 4.63 4.92 3djpA1 ASP 83 HB2 0.04 -0.01 0.13 -0.04 2.71 2.83 3djpA1 ASP 83 HB3 0.03 0.05 -0.09 -0.04 2.70 2.65 3djpA1 CYS 84 H -0.01 0.74 0.36 -0.55 8.50 9.04 3djpA1 CYS 84 HA 0.13 0.24 0.95 -0.75 4.58 5.15 3djpA1 CYS 84 HB2 -0.09 0.06 0.14 -0.04 2.97 3.04 3djpA1 CYS 84 HB3 -0.17 -0.03 -0.09 -0.04 2.97 2.65 3djpA1 ARG 85 H 0.19 0.49 0.24 -0.55 8.46 8.82 3djpA1 ARG 85 HA 0.17 0.35 1.06 -0.75 4.34 5.16 3djpA1 ARG 85 HB2 0.08 -0.08 0.08 -0.04 1.90 1.94 3djpA1 ARG 85 HB3 0.06 0.11 0.09 -0.04 1.80 2.02 3djpA1 ARG 85 HG2 0.06 0.07 -0.17 -0.04 1.67 1.60 3djpA1 ARG 85 HG3 0.07 -0.06 -0.30 -0.04 1.67 1.33 3djpA1 ARG 85 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.16 3djpA1 ARG 85 HD3 0.04 0.04 -0.02 -0.04 3.22 3.24 3djpA1 GLU 86 H 0.08 0.59 0.27 -0.55 8.60 9.00 3djpA1 GLU 86 HA -0.40 0.22 0.75 -0.75 4.29 4.11 3djpA1 GLU 86 HB2 -0.05 0.00 0.23 -0.04 2.09 2.23 3djpA1 GLU 86 HB3 -0.12 0.12 0.00 -0.04 1.99 1.96 3djpA1 GLU 86 HG2 -0.57 -0.03 0.05 -0.04 2.34 1.74 3djpA1 GLU 86 HG3 -0.18 0.14 -0.01 -0.04 2.34 2.24 3djpA1 THR 87 H -0.13 0.26 0.17 -0.55 8.28 8.03 3djpA1 THR 87 HA -0.02 0.16 0.66 -0.75 4.39 4.44 3djpA1 THR 87 HB -0.02 -0.09 0.12 -0.04 4.32 4.30 3djpA1 THR 87 HG23 -0.01 0.03 -0.16 -0.04 1.22 1.04 3djpA1 GLY 88 H -0.01 0.10 0.13 -0.55 8.43 8.11 3djpA1 GLY 88 HA2 -0.01 0.15 0.40 -0.51 4.01 4.03 3djpA1 GLY 88 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 3djpA1 SER 89 H -0.02 -0.04 -0.11 -0.55 8.46 7.75 3djpA1 SER 89 HA -0.01 0.07 0.21 -0.75 4.49 4.01 3djpA1 SER 89 HB2 -0.02 -0.03 -0.03 -0.04 3.95 3.83 3djpA1 SER 89 HB3 -0.02 0.05 -0.00 -0.04 3.93 3.92 3djpA1 SER 90 H -0.05 -0.05 -0.45 -0.55 8.46 7.36 3djpA1 SER 90 HA -0.06 0.05 0.30 -0.75 4.49 4.03 3djpA1 SER 90 HB2 -0.16 -0.09 0.25 -0.04 3.95 3.91 3djpA1 SER 90 HB3 -0.12 0.24 0.11 -0.04 3.93 4.12 3djpA1 LYS 91 H -0.03 0.48 0.18 -0.55 8.42 8.50 3djpA1 LYS 91 HA 0.02 0.02 0.45 -0.75 4.32 4.05 3djpA1 LYS 91 HB2 -0.00 0.19 -0.02 -0.04 1.87 2.00 3djpA1 LYS 91 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.75 3djpA1 LYS 91 HG2 0.04 0.19 -0.12 -0.04 1.46 1.52 3djpA1 LYS 91 HG3 0.03 -0.05 0.10 -0.04 1.46 1.50 3djpA1 LYS 91 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 3djpA1 LYS 91 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 3djpA1 LYS 91 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.92 3djpA1 LYS 91 HE3 0.01 0.06 -0.04 -0.04 2.99 2.98 3djpA1 TYR 92 H 0.14 0.12 0.06 -0.55 8.29 8.06 3djpA1 TYR 92 HA -0.00 -0.02 0.20 -0.75 4.56 3.98 3djpA1 TYR 92 HB2 0.00 -0.12 0.04 -0.04 3.06 2.94 3djpA1 TYR 92 HB3 -0.00 0.05 0.06 -0.04 2.98 3.05 3djpA1 TYR 92 HD2 0.01 -0.03 -0.30 -0.04 7.15 6.79 3djpA1 TYR 92 HE2 0.01 0.17 -0.10 -0.04 6.85 6.89 3djpA1 PRO 93 HA -1.23 0.02 0.25 -0.51 4.44 2.97 3djpA1 PRO 93 HB2 -0.44 0.04 0.14 -0.04 2.28 1.98 3djpA1 PRO 93 HB3 -1.16 0.02 0.08 -0.04 2.02 0.92 3djpA1 PRO 93 HG2 -0.20 0.02 -0.00 -0.04 2.03 1.81 3djpA1 PRO 93 HG3 -0.23 0.01 0.06 -0.04 2.03 1.83 3djpA1 PRO 93 HD2 -0.13 0.09 0.16 -0.04 3.68 3.76 3djpA1 PRO 93 HD3 -0.13 0.13 0.35 -0.04 3.65 3.96 3djpA1 ASN 94 H -0.12 0.55 0.05 -0.55 8.53 8.47 3djpA1 ASN 94 HA -0.07 0.16 0.80 -0.75 4.76 4.89 3djpA1 ASN 94 HB2 -0.04 0.10 0.21 -0.04 2.88 3.10 3djpA1 ASN 94 HB3 -0.04 -0.04 0.06 -0.04 2.79 2.73 3djpA1 ASN 94 HD21 -0.05 -0.03 -0.07 -0.04 7.03 6.84 3djpA1 ASN 94 HD22 -0.05 0.04 -0.04 -0.04 7.74 7.65 3djpA1 CYS 95 H -0.01 0.31 -0.21 -0.55 8.50 8.04 3djpA1 CYS 95 HA -0.08 -0.01 0.42 -0.75 4.58 4.16 3djpA1 CYS 95 HB2 0.16 0.04 -0.01 -0.04 2.97 3.12 3djpA1 CYS 95 HB3 0.05 0.04 -0.14 -0.04 2.97 2.88 3djpA1 ALA 96 H -0.25 0.19 0.19 -0.55 8.40 7.99 3djpA1 ALA 96 HA -0.01 0.18 0.86 -0.75 4.34 4.62 3djpA1 ALA 96 HB3 -0.05 0.00 -0.03 -0.04 1.41 1.28 3djpA1 TYR 97 H 0.13 0.23 0.13 -0.55 8.29 8.23 3djpA1 TYR 97 HA 0.03 0.29 0.86 -0.75 4.56 4.99 3djpA1 TYR 97 HB2 0.04 -0.14 -0.23 -0.04 3.06 2.69 3djpA1 TYR 97 HB3 0.05 0.02 -0.25 -0.04 2.98 2.77 3djpA1 TYR 97 HD2 0.03 -0.06 -0.56 -0.04 7.15 6.52 3djpA1 TYR 97 HE2 0.03 0.13 -0.28 -0.04 6.85 6.69 3djpA1 LYS 98 H 0.13 0.87 0.30 -0.55 8.42 9.16 3djpA1 LYS 98 HA 0.08 0.10 0.90 -0.75 4.32 4.65 3djpA1 LYS 98 HB2 0.05 0.00 0.09 -0.04 1.87 1.97 3djpA1 LYS 98 HB3 0.07 -0.01 0.08 -0.04 1.79 1.89 3djpA1 LYS 98 HG2 0.04 -0.02 0.09 -0.04 1.46 1.53 3djpA1 LYS 98 HG3 0.04 -0.02 0.00 -0.04 1.46 1.44 3djpA1 LYS 98 HD2 0.05 -0.05 -0.23 -0.04 1.69 1.42 3djpA1 LYS 98 HD3 0.06 0.11 -0.28 -0.04 1.68 1.53 3djpA1 LYS 98 HE2 0.03 0.11 0.05 -0.04 2.99 3.14 3djpA1 LYS 98 HE3 0.03 -0.06 0.06 -0.04 2.99 2.99 3djpA1 THR 99 H 0.09 0.20 0.20 -0.55 8.28 8.22 3djpA1 THR 99 HA 0.13 0.26 0.82 -0.75 4.39 4.85 3djpA1 THR 99 HB 0.09 -0.01 0.19 -0.04 4.32 4.55 3djpA1 THR 99 HG23 0.12 0.03 -0.13 -0.04 1.22 1.19 3djpA1 THR 100 H 0.08 0.59 0.31 -0.55 8.28 8.71 3djpA1 THR 100 HA 0.03 0.13 0.91 -0.75 4.39 4.71 3djpA1 THR 100 HB 0.05 -0.03 0.08 -0.04 4.32 4.38 3djpA1 THR 100 HG23 0.03 -0.00 -0.18 -0.04 1.22 1.03 3djpA1 GLN 101 H 0.01 0.18 0.16 -0.55 8.47 8.27 3djpA1 GLN 101 HA 0.03 0.27 1.17 -0.75 4.36 5.07 3djpA1 GLN 101 HB2 -0.02 -0.04 0.15 -0.04 2.15 2.20 3djpA1 GLN 101 HB3 -0.02 0.05 0.04 -0.04 2.02 2.05 3djpA1 GLN 101 HG2 -0.06 0.06 -0.04 -0.04 2.40 2.31 3djpA1 GLN 101 HG3 -0.04 -0.10 -0.17 -0.04 2.39 2.04 3djpA1 GLN 101 HE21 -0.10 -0.01 -0.02 -0.04 6.97 6.80 3djpA1 GLN 101 HE22 -0.06 -0.02 -0.06 -0.04 7.69 7.51 3djpA1 VAL 102 H 0.04 0.66 0.40 -0.55 8.24 8.78 3djpA1 VAL 102 HA 0.01 0.15 0.74 -0.75 4.13 4.28 3djpA1 VAL 102 HB 0.02 0.00 -0.00 -0.04 2.12 2.10 3djpA1 VAL 102 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.72 3djpA1 VAL 102 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.73 3djpA1 GLU 103 H 0.01 0.23 0.13 -0.55 8.60 8.42 3djpA1 GLU 103 HA 0.01 0.36 0.95 -0.75 4.29 4.86 3djpA1 GLU 103 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 3djpA1 GLU 103 HB3 -0.03 -0.01 -0.09 -0.04 1.99 1.82 3djpA1 GLU 103 HG2 0.00 0.04 -0.15 -0.04 2.34 2.19 3djpA1 GLU 103 HG3 -0.00 -0.03 -0.18 -0.04 2.34 2.09 3djpA1 LYS 104 H -0.00 0.54 0.26 -0.55 8.42 8.67 3djpA1 LYS 104 HA -0.02 0.17 0.86 -0.75 4.32 4.57 3djpA1 LYS 104 HB2 0.06 -0.04 -0.11 -0.04 1.87 1.74 3djpA1 LYS 104 HB3 0.07 0.15 0.04 -0.04 1.79 2.01 3djpA1 LYS 104 HG2 0.04 0.08 -0.06 -0.04 1.46 1.48 3djpA1 LYS 104 HG3 0.03 -0.15 -0.58 -0.04 1.46 0.72 3djpA1 LYS 104 HD2 0.04 -0.00 -0.14 -0.04 1.69 1.55 3djpA1 LYS 104 HD3 0.06 -0.02 -0.18 -0.04 1.68 1.51 3djpA1 LYS 104 HE2 0.07 -0.03 -0.36 -0.04 2.99 2.63 3djpA1 LYS 104 HE3 0.05 -0.02 -0.10 -0.04 2.99 2.88 3djpA1 HIS 105 H 0.08 0.42 0.14 -0.55 8.41 8.51 3djpA1 HIS 105 HA 0.02 0.15 0.71 -0.75 4.63 4.76 3djpA1 HIS 105 HB2 0.00 -0.09 0.05 -0.04 3.26 3.18 3djpA1 HIS 105 HB3 0.00 0.12 0.01 -0.04 3.20 3.29 3djpA1 HIS 105 HD2 0.01 0.02 0.04 -0.04 6.97 7.00 3djpA1 HIS 105 HE1 0.01 0.20 -0.05 -0.04 7.75 7.86 3djpA1 ILE 106 H 0.08 0.16 0.25 -0.55 8.25 8.18 3djpA1 ILE 106 HA -0.01 0.25 1.15 -0.75 4.18 4.82 3djpA1 ILE 106 HB -0.14 0.05 0.06 -0.04 1.89 1.81 3djpA1 ILE 106 HG12 0.05 -0.03 0.10 -0.04 1.49 1.57 3djpA1 ILE 106 HG13 -0.02 0.00 -0.12 -0.04 1.21 1.03 3djpA1 ILE 106 HG23 0.20 0.01 -0.12 -0.04 0.93 0.97 3djpA1 ILE 106 HD13 0.08 0.00 -0.05 -0.04 0.88 0.87 3djpA1 ILE 107 H -0.37 0.74 0.36 -0.55 8.25 8.43 3djpA1 ILE 107 HA -0.08 0.41 1.06 -0.75 4.18 4.82 3djpA1 ILE 107 HB -0.16 -0.12 0.06 -0.04 1.89 1.63 3djpA1 ILE 107 HG12 -0.05 0.06 -0.20 -0.04 1.49 1.27 3djpA1 ILE 107 HG13 -0.05 -0.08 -0.52 -0.04 1.21 0.51 3djpA1 ILE 107 HG23 -0.07 0.00 -0.30 -0.04 0.93 0.53 3djpA1 ILE 107 HD13 -0.04 0.00 -0.24 -0.04 0.88 0.56 3djpA1 VAL 108 H -0.04 0.67 0.31 -0.55 8.24 8.63 3djpA1 VAL 108 HA -0.18 0.01 1.13 -0.75 4.13 4.33 3djpA1 VAL 108 HB -0.01 0.12 0.17 -0.04 2.12 2.35 3djpA1 VAL 108 HG13 -0.14 -0.04 -0.13 -0.04 0.97 0.62 3djpA1 VAL 108 HG23 0.02 0.02 -0.14 -0.04 0.95 0.81 3djpA1 ALA 109 H 0.07 0.42 0.29 -0.55 8.40 8.64 3djpA1 ALA 109 HA 0.10 0.28 0.84 -0.75 4.34 4.81 3djpA1 ALA 109 HB3 0.10 -0.03 0.01 -0.04 1.41 1.45 3djpA1 CYS 110 H 0.19 0.76 0.32 -0.55 8.50 9.22 3djpA1 CYS 110 HA 0.04 0.24 0.89 -0.75 4.58 5.00 3djpA1 CYS 110 HB2 0.06 0.05 0.01 -0.04 2.97 3.06 3djpA1 CYS 110 HB3 -0.06 -0.00 -0.23 -0.04 2.97 2.64 3djpA1 GLY 111 H 0.02 0.69 0.33 -0.55 8.43 8.92 3djpA1 GLY 111 HA2 0.03 0.13 0.71 -0.51 4.01 4.37 3djpA1 GLY 111 HA3 0.03 -0.03 0.27 -0.51 4.01 3.77 3djpA1 GLY 112 H 0.01 0.06 0.13 -0.55 8.43 8.10 3djpA1 GLY 112 HA2 0.01 -0.02 0.32 -0.51 4.01 3.82 3djpA1 GLY 112 HA3 0.01 0.19 0.60 -0.51 4.01 4.30 3djpA1 LYS 113 H 0.00 0.21 0.05 -0.55 8.42 8.13 3djpA1 LYS 113 HA -0.00 0.01 0.46 -0.75 4.32 4.04 3djpA1 LYS 113 HB2 0.00 -0.03 0.09 -0.04 1.87 1.89 3djpA1 LYS 113 HB3 -0.00 0.02 -0.02 -0.04 1.79 1.75 3djpA1 LYS 113 HG2 0.00 0.05 -0.01 -0.04 1.46 1.46 3djpA1 LYS 113 HG3 0.00 -0.04 -0.32 -0.04 1.46 1.06 3djpA1 LYS 113 HD2 0.00 0.00 -0.04 -0.04 1.69 1.61 3djpA1 LYS 113 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 3djpA1 LYS 113 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 3djpA1 LYS 113 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 3djpA1 PRO 114 HA -0.01 0.02 0.29 -0.51 4.44 4.23 3djpA1 PRO 114 HB2 -0.01 0.08 -0.21 -0.04 2.28 2.09 3djpA1 PRO 114 HB3 -0.01 0.02 0.02 -0.04 2.02 2.00 3djpA1 PRO 114 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 3djpA1 PRO 114 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 3djpA1 PRO 114 HD2 -0.00 0.08 0.25 -0.04 3.68 3.97 3djpA1 PRO 114 HD3 -0.00 0.10 0.24 -0.04 3.65 3.95 3djpA1 SER 115 H -0.02 0.07 0.03 -0.55 8.46 7.99 3djpA1 SER 115 HA -0.01 0.22 0.18 -0.75 4.49 4.12 3djpA1 SER 115 HB2 -0.02 -0.00 0.05 -0.04 3.95 3.93 3djpA1 SER 115 HB3 -0.07 -0.03 0.09 -0.04 3.93 3.88 3djpA1 VAL 116 H -0.01 0.62 0.32 -0.55 8.24 8.62 3djpA1 VAL 116 HA -0.04 0.18 0.87 -0.75 4.13 4.39 3djpA1 VAL 116 HB -0.00 -0.01 0.08 -0.04 2.12 2.15 3djpA1 VAL 116 HG13 -0.01 -0.01 -0.31 -0.04 0.97 0.60 3djpA1 VAL 116 HG23 0.00 0.05 -0.08 -0.04 0.95 0.88 3djpA1 PRO 117 HA 0.03 0.22 0.61 -0.51 4.44 4.78 3djpA1 PRO 117 HB2 0.03 -0.01 0.03 -0.04 2.28 2.29 3djpA1 PRO 117 HB3 0.03 -0.00 0.04 -0.04 2.02 2.04 3djpA1 PRO 117 HG2 0.01 -0.05 -0.16 -0.04 2.03 1.80 3djpA1 PRO 117 HG3 -0.01 0.10 -0.04 -0.04 2.03 2.05 3djpA1 PRO 117 HD2 0.00 0.07 0.16 -0.04 3.68 3.87 3djpA1 PRO 117 HD3 -0.02 0.15 0.22 -0.04 3.65 3.96 3djpA1 VAL 118 H 0.06 0.68 0.46 -0.55 8.24 8.89 3djpA1 VAL 118 HA 0.05 0.21 0.89 -0.75 4.13 4.52 3djpA1 VAL 118 HB 0.05 -0.04 0.07 -0.04 2.12 2.17 3djpA1 VAL 118 HG13 0.03 0.04 -0.15 -0.04 0.97 0.85 3djpA1 VAL 118 HG23 0.06 -0.01 -0.25 -0.04 0.95 0.71 3djpA1 HIS 119 H 0.11 0.29 0.30 -0.55 8.41 8.57 3djpA1 HIS 119 HA 0.05 0.17 0.67 -0.75 4.63 4.77 3djpA1 HIS 119 HB2 0.02 0.14 -0.12 -0.04 3.26 3.26 3djpA1 HIS 119 HB3 0.01 -0.15 0.01 -0.04 3.20 3.04 3djpA1 HIS 119 HD2 -0.01 -0.17 -0.32 -0.04 6.97 6.43 3djpA1 HIS 119 HE1 0.03 0.01 0.04 -0.04 7.75 7.79 3djpA1 PHE 120 H -0.32 0.25 0.14 -0.55 8.34 7.86 3djpA1 PHE 120 HA -0.14 0.13 1.01 -0.75 4.62 4.86 3djpA1 PHE 120 HB2 -0.17 0.03 0.08 -0.04 3.15 3.05 3djpA1 PHE 120 HB3 -0.26 0.02 0.17 -0.04 3.06 2.96 3djpA1 PHE 120 HD2 -0.11 0.02 -0.23 -0.04 7.28 6.92 3djpA1 PHE 120 HE2 -0.05 -0.06 -0.22 -0.04 7.38 7.01 3djpA1 PHE 120 HZ -0.03 -0.02 -0.17 -0.04 7.32 7.06 3djpA1 ASP 121 H -0.48 0.56 0.39 -0.55 8.40 8.33 3djpA1 ASP 121 HA 0.03 0.12 0.61 -0.75 4.63 4.64 3djpA1 ASP 121 HB2 0.01 -0.07 -0.14 -0.04 2.71 2.46 3djpA1 ASP 121 HB3 -0.11 0.07 -0.07 -0.04 2.70 2.55 3djpA1 ALA 122 H -0.51 0.43 0.30 -0.55 8.40 8.07 3djpA1 ALA 122 HA 0.08 0.10 0.53 -0.75 4.34 4.29 3djpA1 ALA 122 HB3 -0.02 0.05 -0.12 -0.04 1.41 1.28 3djpA1 SER 123 H 0.11 0.23 0.16 -0.55 8.46 8.42 3djpA1 SER 123 HA 0.05 0.26 0.81 -0.75 4.49 4.85 3djpA1 SER 123 HB2 0.12 0.06 0.01 -0.04 3.95 4.10 3djpA1 SER 123 HB3 0.27 -0.04 -0.02 -0.04 3.93 4.10 3djpA1 VAL 124 H 0.09 0.66 0.08 -0.55 8.24 8.53 3djpA1 VAL 124 HA 0.05 0.23 0.59 -0.75 4.13 4.25 3djpA1 VAL 124 HB 0.02 0.06 -0.24 -0.04 2.12 1.91 3djpA1 VAL 124 HG13 0.02 0.00 -0.13 -0.04 0.97 0.82 3djpA1 VAL 124 HG23 0.01 0.01 0.01 -0.04 0.95 0.94