============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 12 0.900 4.781 -6.929 22.486 -99.200 -91.000 PHE 14 1.000 5.309 -10.044 17.161 -99.200 -91.000 PHE 23 1.000 6.349 -11.316 22.569 -99.200 -91.000 TYR 31 0.840 3.452 -17.207 31.644 -99.200 -91.000 PHE 44 1.000 1.663 -11.082 21.639 -99.200 -91.000 HIS 52 0.900 -6.138 -16.892 15.044 -99.200 -91.000 PHE 66 1.000 -5.788 -15.795 26.503 -99.200 -91.000 TYR 73 0.840 4.744 -36.946 20.428 -99.200 -91.000 PHE 78 1.000 0.079 -19.302 24.444 -99.200 -91.000 TRP 79 1.040 -5.291 -26.140 26.368 -99.200 -91.000 TRP6 79 1.020 -7.032 -27.617 25.762 -99.200 -91.000 PHE 90 1.000 -4.944 -18.647 21.164 -99.200 -91.000 TYR 92 0.840 1.732 -21.291 19.442 -99.200 -91.000 HIS 99 0.900 4.569 -23.120 3.179 -99.200 -91.000 HIS 100 0.900 0.754 -18.988 -3.061 -99.200 -91.000 HIS 101 0.900 -0.546 -25.282 0.582 -99.200 -91.000 HIS 102 0.900 1.079 -31.169 -6.150 -99.200 -91.000 HIS 103 0.900 -4.993 -31.472 -2.665 -99.200 -91.000 HIS 104 0.900 -3.449 -29.009 4.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k0mA2 MET 1 HA 0.00 -0.14 0.20 -0.75 4.52 3.82 2k0mA2 MET 1 HB2 -0.00 -0.04 0.02 -0.04 2.15 2.08 2k0mA2 MET 1 HB3 0.00 0.05 -0.02 -0.04 2.03 2.02 2k0mA2 MET 1 HG2 0.00 0.03 -0.15 -0.04 2.63 2.47 2k0mA2 MET 1 HG3 0.00 0.12 -0.30 -0.04 2.56 2.34 2k0mA2 MET 1 HE3 0.00 -0.02 -0.02 -0.04 2.10 2.03 2k0mA2 ALA 2 H 0.00 0.03 0.08 -0.55 8.40 7.97 2k0mA2 ALA 2 HA 0.00 0.09 0.46 -0.75 4.34 4.14 2k0mA2 ALA 2 HB3 0.00 -0.03 0.09 -0.04 1.41 1.44 2k0mA2 LYS 3 H 0.00 -0.03 -0.06 -0.55 8.42 7.78 2k0mA2 LYS 3 HA 0.01 0.13 0.61 -0.75 4.32 4.32 2k0mA2 LYS 3 HB2 0.01 0.03 0.03 -0.04 1.87 1.90 2k0mA2 LYS 3 HB3 0.01 -0.08 0.15 -0.04 1.79 1.83 2k0mA2 LYS 3 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 2k0mA2 LYS 3 HG3 0.01 -0.07 -0.02 -0.04 1.46 1.33 2k0mA2 LYS 3 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 2k0mA2 LYS 3 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2k0mA2 LYS 3 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 2k0mA2 LYS 3 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 2k0mA2 ALA 4 H 0.01 0.02 0.11 -0.55 8.40 8.00 2k0mA2 ALA 4 HA 0.01 0.07 0.35 -0.75 4.34 4.01 2k0mA2 ALA 4 HB3 0.02 0.00 0.08 -0.04 1.41 1.46 2k0mA2 GLN 5 H 0.01 0.07 0.15 -0.55 8.47 8.16 2k0mA2 GLN 5 HA 0.01 0.12 0.56 -0.75 4.36 4.29 2k0mA2 GLN 5 HB2 0.00 0.03 0.09 -0.04 2.15 2.23 2k0mA2 GLN 5 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2k0mA2 GLN 5 HG2 0.01 0.06 -0.22 -0.04 2.40 2.21 2k0mA2 GLN 5 HG3 0.00 0.00 -0.00 -0.04 2.39 2.35 2k0mA2 GLN 5 HE21 0.01 0.00 0.10 -0.04 6.97 7.04 2k0mA2 GLN 5 HE22 0.01 -0.02 0.06 -0.04 7.69 7.69 2k0mA2 PRO 6 HA 0.04 0.08 0.44 -0.51 4.44 4.49 2k0mA2 PRO 6 HB2 0.02 -0.03 -0.31 -0.04 2.28 1.91 2k0mA2 PRO 6 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.97 2k0mA2 PRO 6 HG2 -0.00 -0.00 -0.05 -0.04 2.03 1.94 2k0mA2 PRO 6 HG3 -0.00 0.02 -0.01 -0.04 2.03 2.00 2k0mA2 PRO 6 HD2 0.00 0.09 0.19 -0.04 3.68 3.92 2k0mA2 PRO 6 HD3 0.01 0.19 0.18 -0.04 3.65 3.98 2k0mA2 ILE 7 H 0.09 0.59 0.19 -0.55 8.25 8.57 2k0mA2 ILE 7 HA 0.05 0.18 0.77 -0.75 4.18 4.42 2k0mA2 ILE 7 HB 0.19 -0.06 0.20 -0.04 1.89 2.18 2k0mA2 ILE 7 HG12 0.04 -0.05 -0.02 -0.04 1.49 1.42 2k0mA2 ILE 7 HG13 0.04 0.11 -0.07 -0.04 1.21 1.25 2k0mA2 ILE 7 HG23 0.12 0.00 -0.16 -0.04 0.93 0.86 2k0mA2 ILE 7 HD13 0.05 -0.05 -0.09 -0.04 0.88 0.75 2k0mA2 GLU 8 H 0.02 0.30 0.08 -0.55 8.60 8.45 2k0mA2 GLU 8 HA -0.06 0.18 0.79 -0.75 4.29 4.45 2k0mA2 GLU 8 HB2 -0.04 0.00 -0.12 -0.04 2.09 1.89 2k0mA2 GLU 8 HB3 -0.02 0.06 0.08 -0.04 1.99 2.06 2k0mA2 GLU 8 HG2 -0.05 -0.12 -0.42 -0.04 2.34 1.71 2k0mA2 GLU 8 HG3 -0.09 -0.02 -0.40 -0.04 2.34 1.79 2k0mA2 ILE 9 H -0.02 0.75 0.18 -0.55 8.25 8.61 2k0mA2 ILE 9 HA -0.08 0.18 0.90 -0.75 4.18 4.43 2k0mA2 ILE 9 HB 0.10 -0.01 0.14 -0.04 1.89 2.08 2k0mA2 ILE 9 HG12 -0.04 0.12 -0.23 -0.04 1.49 1.30 2k0mA2 ILE 9 HG13 0.20 -0.03 -0.43 -0.04 1.21 0.91 2k0mA2 ILE 9 HG23 -0.78 -0.02 -0.09 -0.04 0.93 0.01 2k0mA2 ILE 9 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.80 2k0mA2 ALA 10 H -0.05 0.24 0.05 -0.55 8.40 8.10 2k0mA2 ALA 10 HA 0.02 0.06 0.30 -0.75 4.34 3.97 2k0mA2 ALA 10 HB3 0.14 0.06 -0.00 -0.04 1.41 1.57 2k0mA2 GLY 11 H -0.03 0.09 -0.24 -0.55 8.43 7.71 2k0mA2 GLY 11 HA2 -0.10 0.01 0.21 -0.51 4.01 3.62 2k0mA2 GLY 11 HA3 -0.12 0.15 0.49 -0.51 4.01 4.01 2k0mA2 HIS 12 H 0.04 0.36 -0.77 -0.55 8.41 7.49 2k0mA2 HIS 12 HA -0.32 0.13 0.83 -0.75 4.63 4.52 2k0mA2 HIS 12 HB2 -0.06 0.18 0.19 -0.04 3.26 3.53 2k0mA2 HIS 12 HB3 -0.87 -0.05 -0.02 -0.04 3.20 2.21 2k0mA2 HIS 12 HD2 0.21 0.23 0.00 -0.04 6.97 7.37 2k0mA2 HIS 12 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.63 2k0mA2 GLU 13 H -0.31 0.24 0.04 -0.55 8.60 8.03 2k0mA2 GLU 13 HA -0.21 0.07 0.46 -0.75 4.29 3.86 2k0mA2 GLU 13 HB2 -0.14 0.01 0.13 -0.04 2.09 2.04 2k0mA2 GLU 13 HB3 -0.09 0.00 -0.12 -0.04 1.99 1.75 2k0mA2 GLU 13 HG2 -0.09 0.01 -0.15 -0.04 2.34 2.07 2k0mA2 GLU 13 HG3 -0.13 0.02 -0.16 -0.04 2.34 2.02 2k0mA2 PHE 14 H -0.11 0.77 0.21 -0.55 8.34 8.66 2k0mA2 PHE 14 HA 0.03 0.11 0.89 -0.75 4.62 4.89 2k0mA2 PHE 14 HB2 0.04 0.13 0.28 -0.04 3.15 3.55 2k0mA2 PHE 14 HB3 0.05 -0.13 0.06 -0.04 3.06 3.00 2k0mA2 PHE 14 HD2 0.05 0.05 -0.08 -0.04 7.28 7.26 2k0mA2 PHE 14 HE2 0.06 -0.00 -0.02 -0.04 7.38 7.38 2k0mA2 PHE 14 HZ -0.60 -0.01 -0.02 -0.04 7.32 6.65 2k0mA2 ALA 15 H 0.10 0.27 0.05 -0.55 8.40 8.27 2k0mA2 ALA 15 HA 0.05 0.08 0.39 -0.75 4.34 4.11 2k0mA2 ALA 15 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 2k0mA2 ARG 16 H 0.14 0.08 -0.65 -0.55 8.46 7.47 2k0mA2 ARG 16 HA 0.05 0.23 0.68 -0.75 4.34 4.55 2k0mA2 ARG 16 HB2 0.05 0.18 -0.26 -0.04 1.90 1.84 2k0mA2 ARG 16 HB3 0.07 -0.11 -0.01 -0.04 1.80 1.70 2k0mA2 ARG 16 HG2 0.04 -0.30 -0.03 -0.04 1.67 1.33 2k0mA2 ARG 16 HG3 0.03 0.10 0.12 -0.04 1.67 1.88 2k0mA2 ARG 16 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 2k0mA2 ARG 16 HD3 0.02 0.04 0.01 -0.04 3.22 3.25 2k0mA2 LYS 17 H 0.04 0.26 0.14 -0.55 8.42 8.31 2k0mA2 LYS 17 HA 0.02 0.12 0.34 -0.75 4.32 4.05 2k0mA2 LYS 17 HB2 0.02 0.09 0.14 -0.04 1.87 2.07 2k0mA2 LYS 17 HB3 0.02 -0.01 0.15 -0.04 1.79 1.90 2k0mA2 LYS 17 HG2 0.00 -0.05 0.08 -0.04 1.46 1.46 2k0mA2 LYS 17 HG3 0.01 0.10 0.08 -0.04 1.46 1.61 2k0mA2 LYS 17 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 2k0mA2 LYS 17 HD3 0.01 -0.06 -0.39 -0.04 1.68 1.19 2k0mA2 LYS 17 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2k0mA2 LYS 17 HE3 0.02 0.18 0.05 -0.04 2.99 3.20 2k0mA2 ALA 18 H 0.02 0.09 -0.18 -0.55 8.40 7.78 2k0mA2 ALA 18 HA 0.01 0.14 0.48 -0.75 4.34 4.22 2k0mA2 ALA 18 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2k0mA2 ASP 19 H 0.05 0.16 -0.32 -0.55 8.40 7.73 2k0mA2 ASP 19 HA 0.07 0.07 0.37 -0.75 4.63 4.39 2k0mA2 ASP 19 HB2 0.12 -0.02 0.08 -0.04 2.71 2.84 2k0mA2 ASP 19 HB3 0.19 0.07 0.13 -0.04 2.70 3.05 2k0mA2 ALA 20 H -0.09 0.35 -0.14 -0.55 8.40 7.98 2k0mA2 ALA 20 HA -1.69 0.06 0.43 -0.75 4.34 2.38 2k0mA2 ALA 20 HB3 -0.20 0.06 0.08 -0.04 1.41 1.31 2k0mA2 LEU 21 H -0.06 0.31 -0.22 -0.55 8.37 7.86 2k0mA2 LEU 21 HA 0.12 0.04 0.38 -0.75 4.35 4.14 2k0mA2 LEU 21 HB2 0.03 0.10 0.11 -0.04 1.64 1.83 2k0mA2 LEU 21 HB3 0.08 -0.04 0.04 -0.04 1.64 1.68 2k0mA2 LEU 21 HG 0.00 0.20 0.15 -0.04 1.64 1.95 2k0mA2 LEU 21 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.93 2k0mA2 LEU 21 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.84 2k0mA2 ALA 22 H 0.01 0.44 -0.23 -0.55 8.40 8.07 2k0mA2 ALA 22 HA 0.04 0.02 0.44 -0.75 4.34 4.08 2k0mA2 ALA 22 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 2k0mA2 PHE 23 H 0.09 0.55 -0.12 -0.55 8.34 8.30 2k0mA2 PHE 23 HA -0.02 0.02 0.46 -0.75 4.62 4.33 2k0mA2 PHE 23 HB2 0.16 0.03 0.11 -0.04 3.15 3.41 2k0mA2 PHE 23 HB3 -0.19 0.11 0.16 -0.04 3.06 3.10 2k0mA2 PHE 23 HD2 -0.27 0.02 -0.08 -0.04 7.28 6.90 2k0mA2 PHE 23 HE2 -0.89 0.00 -0.05 -0.04 7.38 6.40 2k0mA2 PHE 23 HZ -0.54 -0.01 -0.05 -0.04 7.32 6.68 2k0mA2 MET 24 H 0.12 0.54 -0.03 -0.55 8.47 8.56 2k0mA2 MET 24 HA -0.01 -0.02 0.37 -0.75 4.52 4.11 2k0mA2 MET 24 HB2 0.20 0.09 0.10 -0.04 2.15 2.49 2k0mA2 MET 24 HB3 0.06 -0.07 0.00 -0.04 2.03 1.98 2k0mA2 MET 24 HG2 0.37 -0.06 0.02 -0.04 2.63 2.92 2k0mA2 MET 24 HG3 0.22 0.26 0.10 -0.04 2.56 3.11 2k0mA2 MET 24 HE3 0.16 0.00 -0.03 -0.04 2.10 2.20 2k0mA2 LYS 25 H 0.03 0.52 -0.45 -0.55 8.42 7.96 2k0mA2 LYS 25 HA -0.03 -0.02 0.46 -0.75 4.32 3.97 2k0mA2 LYS 25 HB2 0.06 0.04 0.12 -0.04 1.87 2.04 2k0mA2 LYS 25 HB3 0.00 0.19 0.20 -0.04 1.79 2.14 2k0mA2 LYS 25 HG2 -0.02 0.00 -0.20 -0.04 1.46 1.20 2k0mA2 LYS 25 HG3 0.02 -0.05 0.03 -0.04 1.46 1.41 2k0mA2 LYS 25 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2k0mA2 LYS 25 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 2k0mA2 LYS 25 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 2k0mA2 LYS 25 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 2k0mA2 VAL 26 H -0.10 0.53 -0.01 -0.55 8.24 8.11 2k0mA2 VAL 26 HA -0.09 0.02 0.34 -0.75 4.13 3.65 2k0mA2 VAL 26 HB -0.29 0.06 0.18 -0.04 2.12 2.03 2k0mA2 VAL 26 HG13 -0.12 -0.02 -0.09 -0.04 0.97 0.70 2k0mA2 VAL 26 HG23 -0.04 0.09 0.08 -0.04 0.95 1.03 2k0mA2 MET 27 H -0.35 0.61 -0.09 -0.55 8.47 8.10 2k0mA2 MET 27 HA -0.14 0.04 0.44 -0.75 4.52 4.09 2k0mA2 MET 27 HB2 -0.06 -0.08 -0.01 -0.04 2.15 1.96 2k0mA2 MET 27 HB3 -0.56 -0.02 0.04 -0.04 2.03 1.45 2k0mA2 MET 27 HG2 -0.30 0.22 0.15 -0.04 2.63 2.66 2k0mA2 MET 27 HG3 0.04 0.05 0.00 -0.04 2.56 2.61 2k0mA2 MET 27 HE3 -0.07 -0.02 -0.04 -0.04 2.10 1.93 2k0mA2 LEU 28 H -0.03 0.51 -0.22 -0.55 8.37 8.08 2k0mA2 LEU 28 HA 0.04 -0.03 0.41 -0.75 4.35 4.02 2k0mA2 LEU 28 HB2 -0.20 0.01 0.12 -0.04 1.64 1.54 2k0mA2 LEU 28 HB3 -0.16 0.12 0.21 -0.04 1.64 1.77 2k0mA2 LEU 28 HG -0.25 0.03 -0.20 -0.04 1.64 1.18 2k0mA2 LEU 28 HD13 -1.07 -0.03 -0.08 -0.04 0.93 -0.29 2k0mA2 LEU 28 HD23 -0.50 -0.04 -0.12 -0.04 0.89 0.19 2k0mA2 ASN 29 H -0.07 0.65 -0.12 -0.55 8.53 8.45 2k0mA2 ASN 29 HA -0.05 0.04 0.35 -0.75 4.76 4.35 2k0mA2 ASN 29 HB2 -0.06 0.09 0.08 -0.04 2.88 2.95 2k0mA2 ASN 29 HB3 -0.05 -0.06 0.12 -0.04 2.79 2.75 2k0mA2 ASN 29 HD21 -0.02 -0.06 0.01 -0.04 7.03 6.92 2k0mA2 ASN 29 HD22 -0.03 -0.02 0.00 -0.04 7.74 7.65 2k0mA2 ARG 30 H -0.06 0.20 -0.91 -0.55 8.46 7.14 2k0mA2 ARG 30 HA -0.17 0.08 0.73 -0.75 4.34 4.23 2k0mA2 ARG 30 HB2 -0.20 0.04 0.08 -0.04 1.90 1.78 2k0mA2 ARG 30 HB3 -0.35 0.19 0.12 -0.04 1.80 1.72 2k0mA2 ARG 30 HG2 -0.36 -0.09 0.02 -0.04 1.67 1.20 2k0mA2 ARG 30 HG3 -0.73 -0.04 -0.07 -0.04 1.67 0.79 2k0mA2 ARG 30 HD2 -0.20 0.05 0.15 -0.04 3.22 3.18 2k0mA2 ARG 30 HD3 -0.16 -0.01 0.04 -0.04 3.22 3.05 2k0mA2 TYR 31 H 0.05 0.40 -0.08 -0.55 8.29 8.10 2k0mA2 TYR 31 HA -0.01 0.09 0.90 -0.75 4.56 4.79 2k0mA2 TYR 31 HB2 -0.01 0.05 0.08 -0.04 3.06 3.15 2k0mA2 TYR 31 HB3 0.01 -0.04 -0.00 -0.04 2.98 2.91 2k0mA2 TYR 31 HD2 0.02 0.15 0.00 -0.04 7.15 7.28 2k0mA2 TYR 31 HE2 0.01 0.00 0.02 -0.04 6.85 6.84 2k0mA2 ARG 32 H 0.09 0.05 0.14 -0.55 8.46 8.19 2k0mA2 ARG 32 HA 0.01 0.22 0.53 -0.75 4.34 4.35 2k0mA2 ARG 32 HB2 0.02 -0.07 -0.03 -0.04 1.90 1.79 2k0mA2 ARG 32 HB3 0.00 0.06 0.03 -0.04 1.80 1.86 2k0mA2 ARG 32 HG2 -0.01 0.05 -0.09 -0.04 1.67 1.58 2k0mA2 ARG 32 HG3 -0.01 -0.01 -0.13 -0.04 1.67 1.47 2k0mA2 ARG 32 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 2k0mA2 ARG 32 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.16 2k0mA2 PRO 33 HA -0.01 0.25 0.45 -0.51 4.44 4.62 2k0mA2 PRO 33 HB2 -0.03 0.03 0.26 -0.04 2.28 2.51 2k0mA2 PRO 33 HB3 -0.02 -0.09 0.14 -0.04 2.02 2.01 2k0mA2 PRO 33 HG2 -0.01 0.03 0.11 -0.04 2.03 2.13 2k0mA2 PRO 33 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2k0mA2 PRO 33 HD2 -0.00 0.08 0.16 -0.04 3.68 3.88 2k0mA2 PRO 33 HD3 -0.01 0.15 0.10 -0.04 3.65 3.85 2k0mA2 GLY 34 H 0.01 0.58 0.68 -0.55 8.43 9.16 2k0mA2 GLY 34 HA2 -0.03 -0.03 0.29 -0.51 4.01 3.73 2k0mA2 GLY 34 HA3 -0.01 0.10 0.66 -0.51 4.01 4.25 2k0mA2 ASP 35 H 0.05 0.54 0.32 -0.55 8.40 8.76 2k0mA2 ASP 35 HA 0.06 0.11 0.77 -0.75 4.63 4.83 2k0mA2 ASP 35 HB2 0.19 -0.00 0.18 -0.04 2.71 3.04 2k0mA2 ASP 35 HB3 0.24 0.08 0.04 -0.04 2.70 3.02 2k0mA2 ILE 36 H 0.06 0.14 0.20 -0.55 8.25 8.09 2k0mA2 ILE 36 HA 0.04 0.23 1.00 -0.75 4.18 4.70 2k0mA2 ILE 36 HB 0.04 -0.06 0.13 -0.04 1.89 1.96 2k0mA2 ILE 36 HG12 0.03 -0.01 0.02 -0.04 1.49 1.49 2k0mA2 ILE 36 HG13 0.03 -0.01 -0.00 -0.04 1.21 1.19 2k0mA2 ILE 36 HG23 0.05 0.06 -0.05 -0.04 0.93 0.95 2k0mA2 ILE 36 HD13 0.03 0.00 -0.14 -0.04 0.88 0.73 2k0mA2 VAL 37 H 0.01 0.59 0.21 -0.55 8.24 8.50 2k0mA2 VAL 37 HA -0.91 -0.00 0.36 -0.75 4.13 2.82 2k0mA2 VAL 37 HB 0.06 -0.06 0.09 -0.04 2.12 2.17 2k0mA2 VAL 37 HG13 -0.23 0.04 -0.21 -0.04 0.97 0.52 2k0mA2 VAL 37 HG23 0.02 0.03 -0.16 -0.04 0.95 0.79 2k0mA2 SER 38 H -0.25 0.09 0.16 -0.55 8.46 7.91 2k0mA2 SER 38 HA 0.07 0.17 0.36 -0.75 4.49 4.34 2k0mA2 SER 38 HB2 0.18 -0.09 0.08 -0.04 3.95 4.08 2k0mA2 SER 38 HB3 0.11 -0.09 0.17 -0.04 3.93 4.08 2k0mA2 THR 39 H 0.07 0.17 0.18 -0.55 8.28 8.15 2k0mA2 THR 39 HA 0.07 0.17 0.32 -0.75 4.39 4.19 2k0mA2 THR 39 HB 0.06 -0.08 0.19 -0.04 4.32 4.45 2k0mA2 THR 39 HG23 0.05 0.03 -0.05 -0.04 1.22 1.21 2k0mA2 VAL 40 H 0.08 0.11 0.01 -0.55 8.24 7.88 2k0mA2 VAL 40 HA 0.09 0.11 0.37 -0.75 4.13 3.95 2k0mA2 VAL 40 HB 0.10 -0.05 0.07 -0.04 2.12 2.20 2k0mA2 VAL 40 HG13 0.14 0.03 -0.09 -0.04 0.97 1.00 2k0mA2 VAL 40 HG23 0.07 0.01 0.06 -0.04 0.95 1.06 2k0mA2 ASP 41 H 0.08 0.04 -0.27 -0.55 8.40 7.71 2k0mA2 ASP 41 HA 0.06 0.08 0.38 -0.75 4.63 4.40 2k0mA2 ASP 41 HB2 -0.01 0.04 -0.04 -0.04 2.71 2.66 2k0mA2 ASP 41 HB3 -0.00 0.04 -0.01 -0.04 2.70 2.68 2k0mA2 GLY 42 H 0.03 0.56 -0.32 -0.55 8.43 8.14 2k0mA2 GLY 42 HA2 -0.27 -0.03 0.40 -0.51 4.01 3.60 2k0mA2 GLY 42 HA3 0.09 0.16 0.26 -0.51 4.01 4.01 2k0mA2 ALA 43 H 0.08 0.67 -0.02 -0.55 8.40 8.57 2k0mA2 ALA 43 HA 0.07 0.01 0.39 -0.75 4.34 4.06 2k0mA2 ALA 43 HB3 0.08 0.04 0.10 -0.04 1.41 1.58 2k0mA2 PHE 44 H 0.18 0.42 -0.36 -0.55 8.34 8.02 2k0mA2 PHE 44 HA 0.02 0.00 0.46 -0.75 4.62 4.36 2k0mA2 PHE 44 HB2 0.05 0.04 0.09 -0.04 3.15 3.29 2k0mA2 PHE 44 HB3 -0.02 0.22 0.17 -0.04 3.06 3.39 2k0mA2 PHE 44 HD2 -0.05 0.07 -0.11 -0.04 7.28 7.15 2k0mA2 PHE 44 HE2 0.04 0.01 -0.01 -0.04 7.38 7.38 2k0mA2 PHE 44 HZ 0.20 -0.01 -0.01 -0.04 7.32 7.46 2k0mA2 LEU 45 H -0.06 0.53 -0.09 -0.55 8.37 8.20 2k0mA2 LEU 45 HA -0.23 -0.02 0.35 -0.75 4.35 3.69 2k0mA2 LEU 45 HB2 -1.19 0.17 0.16 -0.04 1.64 0.74 2k0mA2 LEU 45 HB3 -1.06 -0.05 -0.04 -0.04 1.64 0.45 2k0mA2 LEU 45 HG -0.35 0.21 0.04 -0.04 1.64 1.50 2k0mA2 LEU 45 HD13 -0.80 -0.03 -0.09 -0.04 0.93 -0.03 2k0mA2 LEU 45 HD23 -0.76 -0.02 -0.03 -0.04 0.89 0.04 2k0mA2 VAL 46 H -0.12 0.60 -0.24 -0.55 8.24 7.93 2k0mA2 VAL 46 HA 0.06 0.01 0.36 -0.75 4.13 3.82 2k0mA2 VAL 46 HB 0.02 0.14 0.11 -0.04 2.12 2.35 2k0mA2 VAL 46 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 2k0mA2 VAL 46 HG23 0.22 0.08 -0.07 -0.04 0.95 1.14 2k0mA2 GLU 47 H -0.11 0.44 -0.18 -0.55 8.60 8.21 2k0mA2 GLU 47 HA -0.07 0.05 0.51 -0.75 4.29 4.02 2k0mA2 GLU 47 HB2 -0.21 0.17 0.19 -0.04 2.09 2.20 2k0mA2 GLU 47 HB3 -0.13 -0.04 0.05 -0.04 1.99 1.83 2k0mA2 GLU 47 HG2 -0.04 0.11 0.09 -0.04 2.34 2.46 2k0mA2 GLU 47 HG3 -0.05 -0.16 0.11 -0.04 2.34 2.20 2k0mA2 ALA 48 H -0.31 0.60 -0.04 -0.55 8.40 8.11 2k0mA2 ALA 48 HA -0.09 0.03 0.33 -0.75 4.34 3.86 2k0mA2 ALA 48 HB3 -0.16 -0.00 0.05 -0.04 1.41 1.25 2k0mA2 LEU 49 H -0.19 0.48 -0.48 -0.55 8.37 7.64 2k0mA2 LEU 49 HA -0.31 0.01 0.47 -0.75 4.35 3.77 2k0mA2 LEU 49 HB2 -0.76 -0.02 0.01 -0.04 1.64 0.84 2k0mA2 LEU 49 HB3 -0.21 0.12 0.16 -0.04 1.64 1.67 2k0mA2 LEU 49 HG -0.20 -0.00 -0.26 -0.04 1.64 1.13 2k0mA2 LEU 49 HD13 -0.63 -0.02 -0.07 -0.04 0.93 0.16 2k0mA2 LEU 49 HD23 -0.18 -0.02 -0.15 -0.04 0.89 0.50 2k0mA2 LYS 50 H -0.07 0.60 0.00 -0.55 8.42 8.40 2k0mA2 LYS 50 HA -0.02 -0.02 0.40 -0.75 4.32 3.92 2k0mA2 LYS 50 HB2 -0.04 0.07 0.19 -0.04 1.87 2.05 2k0mA2 LYS 50 HB3 -0.02 -0.06 0.13 -0.04 1.79 1.80 2k0mA2 LYS 50 HG2 -0.03 -0.07 0.04 -0.04 1.46 1.35 2k0mA2 LYS 50 HG3 -0.04 0.12 0.08 -0.04 1.46 1.58 2k0mA2 LYS 50 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.54 2k0mA2 LYS 50 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.60 2k0mA2 LYS 50 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2k0mA2 LYS 50 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2k0mA2 ARG 51 H 0.03 0.24 -0.77 -0.55 8.46 7.42 2k0mA2 ARG 51 HA -0.02 0.04 0.64 -0.75 4.34 4.25 2k0mA2 ARG 51 HB2 -0.02 0.17 0.06 -0.04 1.90 2.06 2k0mA2 ARG 51 HB3 -0.07 -0.02 0.15 -0.04 1.80 1.83 2k0mA2 ARG 51 HG2 -0.03 -0.07 -0.01 -0.04 1.67 1.52 2k0mA2 ARG 51 HG3 -0.04 0.37 -0.04 -0.04 1.67 1.92 2k0mA2 ARG 51 HD2 -0.04 -0.07 -0.10 -0.04 3.22 2.96 2k0mA2 ARG 51 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 2k0mA2 HIS 52 H 0.17 0.44 -0.32 -0.55 8.41 8.16 2k0mA2 HIS 52 HA -0.01 0.21 0.81 -0.75 4.63 4.89 2k0mA2 HIS 52 HB2 -0.02 0.13 0.07 -0.04 3.26 3.39 2k0mA2 HIS 52 HB3 0.00 -0.21 0.01 -0.04 3.20 2.95 2k0mA2 HIS 52 HD2 0.03 -0.11 -0.01 -0.04 6.97 6.84 2k0mA2 HIS 52 HE1 0.14 -0.09 -0.14 -0.04 7.75 7.62 2k0mA2 PRO 53 HA 0.01 0.13 0.48 -0.51 4.44 4.56 2k0mA2 PRO 53 HB2 0.01 -0.00 0.02 -0.04 2.28 2.26 2k0mA2 PRO 53 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 2k0mA2 PRO 53 HG2 0.03 -0.03 0.08 -0.04 2.03 2.07 2k0mA2 PRO 53 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 2k0mA2 PRO 53 HD2 0.03 0.09 0.27 -0.04 3.68 4.02 2k0mA2 PRO 53 HD3 -0.03 0.28 0.21 -0.04 3.65 4.06 2k0mA2 ASP 54 H 0.08 0.17 -0.28 -0.55 8.40 7.81 2k0mA2 ASP 54 HA 0.02 0.11 0.52 -0.75 4.63 4.53 2k0mA2 ASP 54 HB2 0.04 0.05 0.02 -0.04 2.71 2.78 2k0mA2 ASP 54 HB3 0.01 -0.01 0.12 -0.04 2.70 2.79 2k0mA2 ALA 55 H 0.02 0.33 -0.92 -0.55 8.40 7.29 2k0mA2 ALA 55 HA -0.03 0.09 0.19 -0.75 4.34 3.84 2k0mA2 ALA 55 HB3 -0.01 0.08 0.08 -0.04 1.41 1.52 2k0mA2 THR 56 H -0.01 0.22 -0.03 -0.55 8.28 7.91 2k0mA2 THR 56 HA -0.02 0.06 0.34 -0.75 4.39 4.01 2k0mA2 THR 56 HB -0.01 0.05 0.10 -0.04 4.32 4.42 2k0mA2 THR 56 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 2k0mA2 SER 57 H -0.01 0.09 -0.55 -0.55 8.46 7.45 2k0mA2 SER 57 HA -0.01 0.02 0.35 -0.75 4.49 4.09 2k0mA2 SER 57 HB2 -0.00 -0.08 0.05 -0.04 3.95 3.88 2k0mA2 SER 57 HB3 -0.01 0.31 0.08 -0.04 3.93 4.27 2k0mA2 LYS 58 H -0.03 0.44 -0.28 -0.55 8.42 8.00 2k0mA2 LYS 58 HA -0.01 0.13 0.68 -0.75 4.32 4.37 2k0mA2 LYS 58 HB2 -0.08 0.05 0.00 -0.04 1.87 1.80 2k0mA2 LYS 58 HB3 -0.02 -0.04 -0.11 -0.04 1.79 1.59 2k0mA2 LYS 58 HG2 -0.03 0.10 -0.08 -0.04 1.46 1.41 2k0mA2 LYS 58 HG3 -0.03 -0.09 -0.08 -0.04 1.46 1.22 2k0mA2 LYS 58 HD2 0.00 0.19 -0.13 -0.04 1.69 1.72 2k0mA2 LYS 58 HD3 -0.01 0.06 -0.26 -0.04 1.68 1.43 2k0mA2 LYS 58 HE2 -0.01 -0.10 0.02 -0.04 2.99 2.87 2k0mA2 LYS 58 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90 2k0mA2 ILE 59 H -0.04 0.51 0.06 -0.55 8.25 8.22 2k0mA2 ILE 59 HA -0.07 0.02 0.34 -0.75 4.18 3.72 2k0mA2 ILE 59 HB -0.04 0.00 -0.11 -0.04 1.89 1.70 2k0mA2 ILE 59 HG12 -0.09 -0.05 -0.15 -0.04 1.49 1.16 2k0mA2 ILE 59 HG13 -0.08 0.16 -0.08 -0.04 1.21 1.18 2k0mA2 ILE 59 HG23 -0.05 -0.03 -0.41 -0.04 0.93 0.40 2k0mA2 ILE 59 HD13 -0.05 -0.02 -0.15 -0.04 0.88 0.62 2k0mA2 GLY 60 H -0.03 0.37 0.02 -0.55 8.43 8.25 2k0mA2 GLY 60 HA2 -0.01 0.06 0.29 -0.51 4.01 3.83 2k0mA2 GLY 60 HA3 -0.02 0.06 0.59 -0.51 4.01 4.14 2k0mA2 PRO 61 HA -0.01 0.08 0.50 -0.51 4.44 4.50 2k0mA2 PRO 61 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.21 2k0mA2 PRO 61 HB3 -0.01 0.02 0.08 -0.04 2.02 2.08 2k0mA2 PRO 61 HG2 -0.02 -0.08 0.13 -0.04 2.03 2.02 2k0mA2 PRO 61 HG3 -0.01 0.07 0.07 -0.04 2.03 2.11 2k0mA2 PRO 61 HD2 -0.02 0.20 0.34 -0.04 3.68 4.16 2k0mA2 PRO 61 HD3 -0.01 0.11 0.17 -0.04 3.65 3.88 2k0mA2 GLY 62 H -0.03 0.24 0.02 -0.55 8.43 8.11 2k0mA2 GLY 62 HA2 -0.03 0.09 0.35 -0.51 4.01 3.92 2k0mA2 GLY 62 HA3 -0.03 0.06 0.23 -0.51 4.01 3.77 2k0mA2 VAL 63 H -0.05 0.18 0.09 -0.55 8.24 7.91 2k0mA2 VAL 63 HA -0.14 0.11 0.79 -0.75 4.13 4.14 2k0mA2 VAL 63 HB -0.07 -0.00 0.05 -0.04 2.12 2.05 2k0mA2 VAL 63 HG13 -0.54 0.01 -0.31 -0.04 0.97 0.09 2k0mA2 VAL 63 HG23 -0.12 0.02 -0.11 -0.04 0.95 0.71 2k0mA2 ARG 64 H -0.12 0.36 0.26 -0.55 8.46 8.41 2k0mA2 ARG 64 HA -0.04 0.12 0.75 -0.75 4.34 4.42 2k0mA2 ARG 64 HB2 -0.04 -0.09 -0.18 -0.04 1.90 1.54 2k0mA2 ARG 64 HB3 -0.04 0.10 0.05 -0.04 1.80 1.86 2k0mA2 ARG 64 HG2 -0.02 -0.03 -0.00 -0.04 1.67 1.58 2k0mA2 ARG 64 HG3 -0.02 0.02 -0.06 -0.04 1.67 1.57 2k0mA2 ARG 64 HD2 -0.01 0.01 -0.15 -0.04 3.22 3.03 2k0mA2 ARG 64 HD3 -0.01 -0.00 -0.18 -0.04 3.22 2.99 2k0mA2 ASN 65 H -0.12 0.57 0.28 -0.55 8.53 8.71 2k0mA2 ASN 65 HA 0.01 0.11 0.62 -0.75 4.76 4.75 2k0mA2 ASN 65 HB2 0.04 0.03 0.06 -0.04 2.88 2.98 2k0mA2 ASN 65 HB3 0.01 0.09 -0.15 -0.04 2.79 2.70 2k0mA2 ASN 65 HD21 0.04 0.07 -0.37 -0.04 7.03 6.73 2k0mA2 ASN 65 HD22 0.01 -0.01 -0.12 -0.04 7.74 7.58 2k0mA2 PHE 66 H 0.26 0.19 0.18 -0.55 8.34 8.41 2k0mA2 PHE 66 HA 0.13 0.25 1.06 -0.75 4.62 5.30 2k0mA2 PHE 66 HB2 0.05 -0.06 0.12 -0.04 3.15 3.22 2k0mA2 PHE 66 HB3 0.20 0.04 0.02 -0.04 3.06 3.28 2k0mA2 PHE 66 HD2 0.16 0.01 -0.11 -0.04 7.28 7.30 2k0mA2 PHE 66 HE2 -0.09 0.04 -0.18 -0.04 7.38 7.11 2k0mA2 PHE 66 HZ -0.14 0.02 -0.27 -0.04 7.32 6.88 2k0mA2 GLU 67 H 0.33 0.80 0.42 -0.55 8.60 9.59 2k0mA2 GLU 67 HA 0.11 0.23 1.04 -0.75 4.29 4.92 2k0mA2 GLU 67 HB2 0.08 0.01 -0.12 -0.04 2.09 2.01 2k0mA2 GLU 67 HB3 0.16 -0.05 0.02 -0.04 1.99 2.09 2k0mA2 GLU 67 HG2 0.02 -0.00 -0.42 -0.04 2.34 1.90 2k0mA2 GLU 67 HG3 0.01 0.06 -0.18 -0.04 2.34 2.20 2k0mA2 VAL 68 H 0.07 0.62 0.25 -0.55 8.24 8.64 2k0mA2 VAL 68 HA 0.05 0.20 1.01 -0.75 4.13 4.64 2k0mA2 VAL 68 HB 0.05 0.06 0.10 -0.04 2.12 2.29 2k0mA2 VAL 68 HG13 -0.07 0.04 -0.27 -0.04 0.97 0.63 2k0mA2 VAL 68 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.79 2k0mA2 ARG 69 H 0.21 0.58 0.29 -0.55 8.46 8.99 2k0mA2 ARG 69 HA -0.03 0.11 0.88 -0.75 4.34 4.55 2k0mA2 ARG 69 HB2 -0.31 -0.00 -0.24 -0.04 1.90 1.30 2k0mA2 ARG 69 HB3 -0.33 0.00 -0.08 -0.04 1.80 1.36 2k0mA2 ARG 69 HG2 -0.15 0.13 -0.11 -0.04 1.67 1.50 2k0mA2 ARG 69 HG3 -0.20 0.01 0.02 -0.04 1.67 1.47 2k0mA2 ARG 69 HD2 -1.14 -0.02 -0.12 -0.04 3.22 1.91 2k0mA2 ARG 69 HD3 -0.42 0.02 -0.06 -0.04 3.22 2.73 2k0mA2 SER 70 H -0.01 0.17 0.14 -0.55 8.46 8.21 2k0mA2 SER 70 HA 0.03 0.04 0.60 -0.75 4.49 4.41 2k0mA2 SER 70 HB2 -0.01 -0.00 0.17 -0.04 3.95 4.07 2k0mA2 SER 70 HB3 -0.00 0.16 0.06 -0.04 3.93 4.11 2k0mA2 ALA 71 H 0.06 0.23 0.24 -0.55 8.40 8.39 2k0mA2 ALA 71 HA 0.10 0.21 0.81 -0.75 4.34 4.70 2k0mA2 ALA 71 HB3 0.13 -0.00 -0.03 -0.04 1.41 1.46 2k0mA2 ASP 72 H -0.01 0.24 0.09 -0.55 8.40 8.18 2k0mA2 ASP 72 HA -0.21 0.19 0.69 -0.75 4.63 4.55 2k0mA2 ASP 72 HB2 -0.01 0.11 -0.21 -0.04 2.71 2.56 2k0mA2 ASP 72 HB3 0.02 0.01 -0.01 -0.04 2.70 2.67 2k0mA2 TYR 73 H -0.17 0.14 0.13 -0.55 8.29 7.84 2k0mA2 TYR 73 HA 0.01 0.11 0.36 -0.75 4.56 4.29 2k0mA2 TYR 73 HB2 0.01 -0.06 0.12 -0.04 3.06 3.08 2k0mA2 TYR 73 HB3 0.00 0.06 0.05 -0.04 2.98 3.06 2k0mA2 TYR 73 HD2 0.01 -0.01 0.07 -0.04 7.15 7.17 2k0mA2 TYR 73 HE2 0.01 0.02 0.02 -0.04 6.85 6.86 2k0mA2 GLY 74 H 0.16 -0.00 -0.07 -0.55 8.43 7.97 2k0mA2 GLY 74 HA2 0.05 0.27 0.83 -0.51 4.01 4.65 2k0mA2 GLY 74 HA3 0.06 0.00 0.28 -0.51 4.01 3.84 2k0mA2 THR 75 H 0.05 0.06 -0.18 -0.55 8.28 7.66 2k0mA2 THR 75 HA 0.02 0.25 0.81 -0.75 4.39 4.71 2k0mA2 THR 75 HB 0.05 0.06 0.06 -0.04 4.32 4.46 2k0mA2 THR 75 HG23 0.04 0.00 -0.13 -0.04 1.22 1.09 2k0mA2 GLN 76 H -0.02 0.14 0.11 -0.55 8.47 8.16 2k0mA2 GLN 76 HA -0.01 0.10 0.62 -0.75 4.36 4.32 2k0mA2 GLN 76 HB2 -0.20 -0.01 -0.06 -0.04 2.15 1.84 2k0mA2 GLN 76 HB3 -0.12 0.01 -0.04 -0.04 2.02 1.83 2k0mA2 GLN 76 HG2 -0.04 0.02 -0.21 -0.04 2.40 2.13 2k0mA2 GLN 76 HG3 -0.04 -0.14 -0.21 -0.04 2.39 1.96 2k0mA2 GLN 76 HE21 -0.04 -0.17 -0.09 -0.04 6.97 6.63 2k0mA2 GLN 76 HE22 -0.04 0.46 0.10 -0.04 7.69 8.17 2k0mA2 CYS 77 H -0.01 0.52 0.28 -0.55 8.50 8.74 2k0mA2 CYS 77 HA -0.10 0.06 0.70 -0.75 4.58 4.49 2k0mA2 CYS 77 HB2 -0.00 0.01 -0.11 -0.04 2.97 2.83 2k0mA2 CYS 77 HB3 0.16 0.07 -0.02 -0.04 2.97 3.14 2k0mA2 PHE 78 H -0.15 0.13 0.18 -0.55 8.34 7.95 2k0mA2 PHE 78 HA 0.10 0.23 0.82 -0.75 4.62 5.01 2k0mA2 PHE 78 HB2 -0.66 -0.01 0.22 -0.04 3.15 2.66 2k0mA2 PHE 78 HB3 0.18 0.04 0.00 -0.04 3.06 3.24 2k0mA2 PHE 78 HD2 -0.25 -0.01 -0.01 -0.04 7.28 6.98 2k0mA2 PHE 78 HE2 -0.41 0.00 -0.07 -0.04 7.38 6.86 2k0mA2 PHE 78 HZ -0.19 0.04 -0.05 -0.04 7.32 7.08 2k0mA2 TRP 79 H 0.52 0.79 0.43 -0.55 7.97 9.16 2k0mA2 TRP 79 HA 0.16 0.11 0.81 -0.75 4.62 4.94 2k0mA2 TRP 79 HB2 0.07 0.01 0.06 -0.04 3.23 3.33 2k0mA2 TRP 79 HB3 0.06 0.00 -0.13 -0.04 3.23 3.12 2k0mA2 TRP 79 HD1 0.00 0.18 -0.07 -0.04 7.22 7.30 2k0mA2 TRP 79 HE1 -0.02 0.04 -0.24 -0.04 10.20 9.94 2k0mA2 TRP 79 HE3 0.03 -0.02 -0.23 -0.04 7.59 7.33 2k0mA2 TRP 79 HZ2 -0.01 0.03 -0.11 -0.04 7.44 7.31 2k0mA2 TRP 79 HZ3 0.01 0.06 -0.09 -0.04 7.13 7.07 2k0mA2 TRP 79 HH2 0.00 0.02 -0.05 -0.04 7.19 7.12 2k0mA2 ILE 80 H 0.24 0.65 0.18 -0.55 8.25 8.77 2k0mA2 ILE 80 HA -0.11 0.07 0.81 -0.75 4.18 4.19 2k0mA2 ILE 80 HB 0.02 0.13 0.28 -0.04 1.89 2.29 2k0mA2 ILE 80 HG12 0.16 -0.07 -0.15 -0.04 1.49 1.38 2k0mA2 ILE 80 HG13 0.38 -0.01 -0.01 -0.04 1.21 1.52 2k0mA2 ILE 80 HG23 -0.30 -0.02 -0.21 -0.04 0.93 0.37 2k0mA2 ILE 80 HD13 -0.08 -0.00 -0.17 -0.04 0.88 0.59 2k0mA2 LEU 81 H -0.07 0.53 0.35 -0.55 8.37 8.64 2k0mA2 LEU 81 HA 0.02 0.17 0.91 -0.75 4.35 4.69 2k0mA2 LEU 81 HB2 -0.02 0.11 0.23 -0.04 1.64 1.91 2k0mA2 LEU 81 HB3 -0.01 0.02 0.03 -0.04 1.64 1.63 2k0mA2 LEU 81 HG 0.01 -0.01 -0.08 -0.04 1.64 1.52 2k0mA2 LEU 81 HD13 0.02 0.02 -0.11 -0.04 0.93 0.81 2k0mA2 LEU 81 HD23 0.08 -0.04 -0.24 -0.04 0.89 0.65 2k0mA2 ARG 82 H -0.02 0.69 0.30 -0.55 8.46 8.88 2k0mA2 ARG 82 HA -0.08 -0.00 0.63 -0.75 4.34 4.13 2k0mA2 ARG 82 HB2 -0.02 -0.04 0.20 -0.04 1.90 2.00 2k0mA2 ARG 82 HB3 -0.03 -0.09 0.24 -0.04 1.80 1.88 2k0mA2 ARG 82 HG2 -0.05 0.31 0.09 -0.04 1.67 1.97 2k0mA2 ARG 82 HG3 -0.05 -0.09 -0.02 -0.04 1.67 1.47 2k0mA2 ARG 82 HD2 -0.01 0.31 -0.13 -0.04 3.22 3.34 2k0mA2 ARG 82 HD3 0.01 -0.00 -0.17 -0.04 3.22 3.02 2k0mA2 THR 83 H -0.05 0.66 0.27 -0.55 8.28 8.61 2k0mA2 THR 83 HA -0.02 0.10 0.48 -0.75 4.39 4.20 2k0mA2 THR 83 HB -0.02 0.02 0.01 -0.04 4.32 4.29 2k0mA2 THR 83 HG23 -0.03 -0.00 -0.26 -0.04 1.22 0.89 2k0mA2 ASP 84 H -0.02 0.11 -0.22 -0.55 8.40 7.72 2k0mA2 ASP 84 HA -0.01 0.08 0.47 -0.75 4.63 4.41 2k0mA2 ASP 84 HB2 -0.01 0.01 0.17 -0.04 2.71 2.83 2k0mA2 ASP 84 HB3 -0.01 -0.02 0.07 -0.04 2.70 2.70 2k0mA2 GLY 85 H -0.01 0.43 -0.49 -0.55 8.43 7.82 2k0mA2 GLY 85 HA2 -0.00 0.03 0.27 -0.51 4.01 3.80 2k0mA2 GLY 85 HA3 -0.00 0.16 0.78 -0.51 4.01 4.43 2k0mA2 SER 86 H 0.00 -0.01 -0.22 -0.55 8.46 7.69 2k0mA2 SER 86 HA 0.02 0.16 0.72 -0.75 4.49 4.63 2k0mA2 SER 86 HB2 0.03 0.06 0.06 -0.04 3.95 4.06 2k0mA2 SER 86 HB3 0.02 0.02 -0.02 -0.04 3.93 3.90 2k0mA2 GLU 87 H 0.07 0.15 0.20 -0.55 8.60 8.47 2k0mA2 GLU 87 HA 0.10 0.46 1.08 -0.75 4.29 5.19 2k0mA2 GLU 87 HB2 0.29 -0.05 -0.09 -0.04 2.09 2.20 2k0mA2 GLU 87 HB3 0.09 0.01 -0.07 -0.04 1.99 1.98 2k0mA2 GLU 87 HG2 0.05 0.00 0.08 -0.04 2.34 2.43 2k0mA2 GLU 87 HG3 0.16 0.00 0.08 -0.04 2.34 2.54 2k0mA2 GLU 88 H 0.17 0.48 0.32 -0.55 8.60 9.02 2k0mA2 GLU 88 HA 0.13 0.03 0.55 -0.75 4.29 4.24 2k0mA2 GLU 88 HB2 0.06 0.08 -0.10 -0.04 2.09 2.09 2k0mA2 GLU 88 HB3 0.03 0.10 0.08 -0.04 1.99 2.15 2k0mA2 GLU 88 HG2 0.00 0.08 0.03 -0.04 2.34 2.42 2k0mA2 GLU 88 HG3 -0.02 0.14 -0.04 -0.04 2.34 2.38 2k0mA2 ARG 89 H -0.31 0.14 0.17 -0.55 8.46 7.90 2k0mA2 ARG 89 HA -0.20 0.19 0.88 -0.75 4.34 4.46 2k0mA2 ARG 89 HB2 -0.72 0.02 0.01 -0.04 1.90 1.17 2k0mA2 ARG 89 HB3 -2.05 -0.03 -0.04 -0.04 1.80 -0.36 2k0mA2 ARG 89 HG2 -0.87 -0.04 0.09 -0.04 1.67 0.81 2k0mA2 ARG 89 HG3 -0.44 0.00 -0.07 -0.04 1.67 1.12 2k0mA2 ARG 89 HD2 -0.49 -0.02 -0.09 -0.04 3.22 2.58 2k0mA2 ARG 89 HD3 -1.43 0.01 -0.08 -0.04 3.22 1.68 2k0mA2 PHE 90 H -0.18 0.43 0.28 -0.55 8.34 8.32 2k0mA2 PHE 90 HA -0.13 0.16 0.79 -0.75 4.62 4.68 2k0mA2 PHE 90 HB2 -0.24 0.03 -0.04 -0.04 3.15 2.86 2k0mA2 PHE 90 HB3 -0.10 0.08 -0.19 -0.04 3.06 2.82 2k0mA2 PHE 90 HD2 -0.05 0.06 -0.24 -0.04 7.28 7.01 2k0mA2 PHE 90 HE2 0.15 -0.01 -0.17 -0.04 7.38 7.31 2k0mA2 PHE 90 HZ -0.38 -0.03 -0.06 -0.04 7.32 6.80 2k0mA2 SER 91 H -0.00 0.22 0.06 -0.55 8.46 8.19 2k0mA2 SER 91 HA -0.14 0.07 0.55 -0.75 4.49 4.22 2k0mA2 SER 91 HB2 -0.07 -0.06 0.03 -0.04 3.95 3.80 2k0mA2 SER 91 HB3 -0.06 0.07 0.06 -0.04 3.93 3.96 2k0mA2 TYR 92 H -0.00 0.31 0.27 -0.55 8.29 8.32 2k0mA2 TYR 92 HA 0.19 0.18 0.35 -0.75 4.56 4.52 2k0mA2 TYR 92 HB2 0.12 0.02 0.05 -0.04 3.06 3.21 2k0mA2 TYR 92 HB3 -0.10 0.06 0.10 -0.04 2.98 3.00 2k0mA2 TYR 92 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 2k0mA2 TYR 92 HE2 -0.03 0.08 -0.00 -0.04 6.85 6.86 2k0mA2 LYS 93 H -0.65 0.08 -0.22 -0.55 8.42 7.08 2k0mA2 LYS 93 HA -0.18 0.10 0.44 -0.75 4.32 3.92 2k0mA2 LYS 93 HB2 -0.18 0.03 0.09 -0.04 1.87 1.77 2k0mA2 LYS 93 HB3 -0.54 0.01 0.07 -0.04 1.79 1.28 2k0mA2 LYS 93 HG2 -0.33 -0.09 -0.03 -0.04 1.46 0.97 2k0mA2 LYS 93 HG3 -0.15 0.07 -0.28 -0.04 1.46 1.06 2k0mA2 LYS 93 HD2 -0.20 0.01 -0.02 -0.04 1.69 1.44 2k0mA2 LYS 93 HD3 -0.13 0.02 -0.05 -0.04 1.68 1.48 2k0mA2 LYS 93 HE2 -0.08 0.01 -0.07 -0.04 2.99 2.81 2k0mA2 LYS 93 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.83 2k0mA2 LYS 94 H 0.01 0.30 -0.73 -0.55 8.42 7.44 2k0mA2 LYS 94 HA -0.02 0.15 0.70 -0.75 4.32 4.39 2k0mA2 LYS 94 HB2 0.13 0.11 0.06 -0.04 1.87 2.13 2k0mA2 LYS 94 HB3 0.04 0.02 0.12 -0.04 1.79 1.93 2k0mA2 LYS 94 HG2 -0.05 -0.11 -0.22 -0.04 1.46 1.04 2k0mA2 LYS 94 HG3 -0.02 -0.01 -0.04 -0.04 1.46 1.36 2k0mA2 LYS 94 HD2 -0.05 0.00 -0.06 -0.04 1.69 1.54 2k0mA2 LYS 94 HD3 -0.05 0.12 -0.11 -0.04 1.68 1.59 2k0mA2 LYS 94 HE2 -0.07 -0.02 -0.09 -0.04 2.99 2.77 2k0mA2 LYS 94 HE3 -0.08 -0.01 -0.05 -0.04 2.99 2.81 2k0mA2 CYS 95 H 0.05 0.23 -0.43 -0.55 8.50 7.81 2k0mA2 CYS 95 HA -0.18 0.18 0.47 -0.75 4.58 4.29 2k0mA2 CYS 95 HB2 0.06 -0.01 0.07 -0.04 2.97 3.05 2k0mA2 CYS 95 HB3 0.23 0.01 0.10 -0.04 2.97 3.28 2k0mA2 VAL 96 H -0.03 0.00 -0.32 -0.55 8.24 7.34 2k0mA2 VAL 96 HA -0.04 0.24 0.85 -0.75 4.13 4.43 2k0mA2 VAL 96 HB -0.01 -0.07 0.23 -0.04 2.12 2.22 2k0mA2 VAL 96 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.92 2k0mA2 VAL 96 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 2k0mA2 LEU 97 H -0.02 0.17 0.17 -0.55 8.37 8.15 2k0mA2 LEU 97 HA -0.05 0.14 0.65 -0.75 4.35 4.34 2k0mA2 LEU 97 HB2 -0.02 -0.07 -0.05 -0.04 1.64 1.47 2k0mA2 LEU 97 HB3 -0.04 0.01 0.08 -0.04 1.64 1.66 2k0mA2 LEU 97 HG -0.03 0.09 -0.46 -0.04 1.64 1.20 2k0mA2 LEU 97 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2k0mA2 LEU 97 HD23 -0.05 0.01 0.11 -0.04 0.89 0.92 2k0mA2 GLU 98 H -0.06 0.10 0.10 -0.55 8.60 8.20 2k0mA2 GLU 98 HA -0.01 0.15 0.71 -0.75 4.29 4.38 2k0mA2 GLU 98 HB2 -0.08 0.00 0.06 -0.04 2.09 2.04 2k0mA2 GLU 98 HB3 -0.08 -0.06 0.20 -0.04 1.99 2.01 2k0mA2 GLU 98 HG2 -0.10 0.01 0.02 -0.04 2.34 2.23 2k0mA2 GLU 98 HG3 -0.11 0.03 0.02 -0.04 2.34 2.24 2k0mA2 HIS 99 H -0.18 0.21 0.15 -0.55 8.41 8.04 2k0mA2 HIS 99 HA -0.10 0.14 0.55 -0.75 4.63 4.46 2k0mA2 HIS 99 HB2 0.03 -0.00 0.10 -0.04 3.26 3.36 2k0mA2 HIS 99 HB3 0.01 0.04 -0.06 -0.04 3.20 3.15 2k0mA2 HIS 99 HD2 0.10 0.29 -0.15 -0.04 6.97 7.17 2k0mA2 HIS 99 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 2k0mA2 HIS 100 H 0.03 0.11 0.10 -0.55 8.41 8.11 2k0mA2 HIS 100 HA -0.22 0.03 0.36 -0.75 4.63 4.04 2k0mA2 HIS 100 HB2 0.04 -0.02 0.12 -0.04 3.26 3.36 2k0mA2 HIS 100 HB3 -0.02 0.05 0.01 -0.04 3.20 3.20 2k0mA2 HIS 100 HD2 0.01 -0.00 0.05 -0.04 6.97 6.98 2k0mA2 HIS 100 HE1 -0.04 0.02 -0.00 -0.04 7.75 7.69 2k0mA2 HIS 101 H -0.29 0.22 0.21 -0.55 8.41 8.01 2k0mA2 HIS 101 HA 0.12 0.14 0.72 -0.75 4.63 4.86 2k0mA2 HIS 101 HB2 0.05 -0.11 0.02 -0.04 3.26 3.18 2k0mA2 HIS 101 HB3 -0.07 0.15 -0.16 -0.04 3.20 3.08 2k0mA2 HIS 101 HD2 0.03 -0.10 -0.38 -0.04 6.97 6.47 2k0mA2 HIS 101 HE1 -0.18 -0.03 -0.01 -0.04 7.75 7.48 2k0mA2 HIS 102 H 0.31 0.14 0.12 -0.55 8.41 8.43 2k0mA2 HIS 102 HA 0.10 0.09 0.40 -0.75 4.63 4.47 2k0mA2 HIS 102 HB2 0.09 -0.00 0.13 -0.04 3.26 3.44 2k0mA2 HIS 102 HB3 0.12 -0.01 0.15 -0.04 3.20 3.42 2k0mA2 HIS 102 HD2 0.05 0.00 0.06 -0.04 6.97 7.03 2k0mA2 HIS 102 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 2k0mA2 HIS 103 H 0.25 0.09 -0.08 -0.55 8.41 8.13 2k0mA2 HIS 103 HA 0.11 0.03 0.38 -0.75 4.63 4.39 2k0mA2 HIS 103 HB2 -0.26 0.23 -0.03 -0.04 3.26 3.17 2k0mA2 HIS 103 HB3 -0.15 -0.03 -0.02 -0.04 3.20 2.96 2k0mA2 HIS 103 HD2 -0.01 0.03 0.06 -0.04 6.97 7.00 2k0mA2 HIS 103 HE1 -0.03 0.01 -0.05 -0.04 7.75 7.64 2k0mA2 HIS 104 H -0.03 0.15 -0.01 -0.55 8.41 7.97 2k0mA2 HIS 104 HA -0.24 0.19 0.55 -0.75 4.63 4.38 2k0mA2 HIS 104 HB2 -0.50 -0.00 0.01 -0.04 3.26 2.73 2k0mA2 HIS 104 HB3 -0.16 0.03 0.08 -0.04 3.20 3.10 2k0mA2 HIS 104 HD2 -0.11 0.01 0.02 -0.04 6.97 6.84 2k0mA2 HIS 104 HE1 -0.10 0.00 0.01 -0.04 7.75 7.61