============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 17 1.000 -61.004 -22.536 -86.709 -99.200 -91.000 HIS 43 0.900 -65.769 -27.671 -77.064 -99.200 -91.000 HIS 51 0.900 -55.354 -27.366 -79.766 -99.200 -91.000 TYR 83 0.840 -52.519 -20.815 -73.998 -99.200 -91.000 HIS 97 0.900 -61.930 -5.646 -69.614 -99.200 -91.000 PHE 107 1.000 -54.902 -0.592 -78.517 -99.200 -91.000 HIS 126 0.900 -58.039 -9.773 -81.027 -99.200 -91.000 HIS 129 0.900 -56.072 -0.810 -89.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f0xA1 SER 3 HA 0.00 0.05 0.08 -0.75 4.49 3.87 2f0xA1 SER 3 HB2 0.00 -0.10 -0.01 -0.04 3.95 3.80 2f0xA1 SER 3 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 2f0xA1 THR 5 HA 0.00 -0.02 0.31 -0.75 4.39 3.93 2f0xA1 THR 5 HB 0.00 -0.05 -0.01 -0.04 4.32 4.22 2f0xA1 THR 5 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 2f0xA1 GLN 6 H 0.00 0.18 -0.74 -0.55 8.47 7.36 2f0xA1 GLN 6 HA 0.00 0.05 0.42 -0.75 4.36 4.08 2f0xA1 GLN 6 HB2 0.00 -0.02 0.03 -0.04 2.15 2.12 2f0xA1 GLN 6 HB3 0.00 0.12 0.04 -0.04 2.02 2.15 2f0xA1 GLN 6 HG2 0.00 0.02 -0.21 -0.04 2.40 2.17 2f0xA1 GLN 6 HG3 0.00 -0.03 0.01 -0.04 2.39 2.34 2f0xA1 GLN 6 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 2f0xA1 GLN 6 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.60 2f0xA1 SER 7 H 0.00 0.70 0.21 -0.55 8.46 8.82 2f0xA1 SER 7 HA 0.00 0.02 0.43 -0.75 4.49 4.19 2f0xA1 SER 7 HB2 0.00 0.00 0.02 -0.04 3.95 3.94 2f0xA1 SER 7 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.84 2f0xA1 LEU 8 H 0.00 0.21 -0.22 -0.55 8.37 7.81 2f0xA1 LEU 8 HA 0.01 0.04 0.35 -0.75 4.35 3.99 2f0xA1 LEU 8 HB2 0.01 0.03 0.04 -0.04 1.64 1.67 2f0xA1 LEU 8 HB3 0.01 0.03 -0.12 -0.04 1.64 1.51 2f0xA1 LEU 8 HG 0.01 0.02 -0.06 -0.04 1.64 1.56 2f0xA1 LEU 8 HD13 0.01 0.00 -0.15 -0.04 0.93 0.75 2f0xA1 LEU 8 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 2f0xA1 ARG 9 H 0.00 0.32 -0.49 -0.55 8.46 7.75 2f0xA1 ARG 9 HA 0.00 -0.00 0.39 -0.75 4.34 3.97 2f0xA1 ARG 9 HB2 0.00 0.18 0.17 -0.04 1.90 2.22 2f0xA1 ARG 9 HB3 0.00 0.25 0.20 -0.04 1.80 2.21 2f0xA1 ARG 9 HG2 0.00 -0.03 -0.04 -0.04 1.67 1.56 2f0xA1 ARG 9 HG3 0.00 -0.03 0.06 -0.04 1.67 1.67 2f0xA1 ARG 9 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2f0xA1 ARG 9 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.10 2f0xA1 GLU 10 H 0.00 0.44 -0.20 -0.55 8.60 8.29 2f0xA1 GLU 10 HA 0.00 0.00 0.45 -0.75 4.29 3.99 2f0xA1 GLU 10 HB2 0.00 0.17 0.20 -0.04 2.09 2.42 2f0xA1 GLU 10 HB3 0.00 -0.08 0.01 -0.04 1.99 1.88 2f0xA1 GLU 10 HG2 0.00 -0.07 0.01 -0.04 2.34 2.24 2f0xA1 GLU 10 HG3 0.00 0.30 0.09 -0.04 2.34 2.69 2f0xA1 VAL 11 H 0.00 0.54 -0.05 -0.55 8.24 8.18 2f0xA1 VAL 11 HA 0.01 -0.04 0.35 -0.75 4.13 3.69 2f0xA1 VAL 11 HB 0.01 0.11 0.10 -0.04 2.12 2.29 2f0xA1 VAL 11 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.77 2f0xA1 VAL 11 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 2f0xA1 ILE 12 H 0.00 0.46 -0.32 -0.55 8.25 7.84 2f0xA1 ILE 12 HA 0.00 0.02 0.33 -0.75 4.18 3.78 2f0xA1 ILE 12 HB 0.00 0.06 0.12 -0.04 1.89 2.03 2f0xA1 ILE 12 HG12 0.00 0.37 0.08 -0.04 1.49 1.90 2f0xA1 ILE 12 HG13 0.00 -0.15 -0.06 -0.04 1.21 0.96 2f0xA1 ILE 12 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 2f0xA1 ILE 12 HD13 0.00 -0.02 -0.15 -0.04 0.88 0.68 2f0xA1 LYS 13 H 0.00 0.36 -0.08 -0.55 8.42 8.15 2f0xA1 LYS 13 HA 0.00 0.03 0.39 -0.75 4.32 3.99 2f0xA1 ALA 14 H 0.00 0.44 -0.40 -0.55 8.40 7.89 2f0xA1 ALA 14 HA 0.00 -0.08 0.17 -0.75 4.34 3.68 2f0xA1 ALA 14 HB3 0.00 0.06 0.10 -0.04 1.41 1.53 2f0xA1 THR 16 HA -0.00 -0.13 0.44 -0.75 4.39 3.94 2f0xA1 THR 16 HB -0.00 0.20 0.01 -0.04 4.32 4.48 2f0xA1 THR 16 HG23 -0.00 -0.06 -0.02 -0.04 1.22 1.10 2f0xA1 LYS 17 H -0.00 0.62 0.45 -0.55 8.42 8.93 2f0xA1 LYS 17 HA -0.01 0.15 1.03 -0.75 4.32 4.74 2f0xA1 ALA 18 H -0.00 0.31 0.11 -0.55 8.40 8.27 2f0xA1 ALA 18 HA 0.00 -0.02 0.43 -0.75 4.34 3.99 2f0xA1 ALA 18 HB3 0.00 -0.04 -0.05 -0.04 1.41 1.28 2f0xA1 ARG 19 H 0.01 -0.02 0.21 -0.55 8.46 8.10 2f0xA1 ARG 19 HA 0.00 0.27 0.88 -0.75 4.34 4.75 2f0xA1 ASN 20 H 0.02 -0.05 0.06 -0.55 8.53 8.02 2f0xA1 ASN 20 HA 0.06 0.17 0.52 -0.75 4.76 4.77 2f0xA1 ASN 20 HB2 0.08 -0.09 0.19 -0.04 2.88 3.02 2f0xA1 ASN 20 HB3 0.04 0.06 0.12 -0.04 2.79 2.97 2f0xA1 ASN 20 HD21 0.03 0.09 0.01 -0.04 7.03 7.11 2f0xA1 ASN 20 HD22 0.03 0.04 0.04 -0.04 7.74 7.80 2f0xA1 PHE 21 H 0.20 0.15 0.12 -0.55 8.34 8.26 2f0xA1 PHE 21 HA 0.00 0.14 0.31 -0.75 4.62 4.32 2f0xA1 PHE 21 HB2 0.00 0.00 0.13 -0.04 3.15 3.24 2f0xA1 PHE 21 HB3 0.00 0.03 0.01 -0.04 3.06 3.06 2f0xA1 PHE 21 HD2 -0.00 0.02 -0.06 -0.04 7.28 7.20 2f0xA1 PHE 21 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 2f0xA1 PHE 21 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.17 2f0xA1 GLU 22 H 0.08 0.04 -0.36 -0.55 8.60 7.81 2f0xA1 GLU 22 HA -0.02 0.08 0.25 -0.75 4.29 3.83 2f0xA1 GLU 22 HB2 0.02 -0.03 -0.11 -0.04 2.09 1.93 2f0xA1 GLU 22 HB3 0.01 0.12 -0.01 -0.04 1.99 2.07 2f0xA1 GLU 22 HG2 0.07 0.04 -0.04 -0.04 2.34 2.36 2f0xA1 GLU 22 HG3 0.08 -0.13 -0.02 -0.04 2.34 2.23 2f0xA1 ARG 23 H -0.07 0.39 -0.85 -0.55 8.46 7.38 2f0xA1 ARG 23 HA -0.04 0.10 0.21 -0.75 4.34 3.86 2f0xA1 ARG 23 HB2 -0.04 0.16 -0.06 -0.04 1.90 1.92 2f0xA1 ARG 23 HB3 -0.04 0.21 -0.19 -0.04 1.80 1.74 2f0xA1 ARG 23 HG2 -0.15 -0.10 -0.15 -0.04 1.67 1.23 2f0xA1 ARG 23 HG3 -0.08 -0.05 -0.38 -0.04 1.67 1.13 2f0xA1 ARG 23 HD2 -0.05 -0.10 -0.08 -0.04 3.22 2.95 2f0xA1 ARG 23 HD3 -0.03 0.06 -0.06 -0.04 3.22 3.16 2f0xA1 VAL 24 H -0.29 0.49 -0.23 -0.55 8.24 7.66 2f0xA1 VAL 24 HA -0.10 0.07 0.33 -0.75 4.13 3.68 2f0xA1 VAL 24 HB -0.19 -0.03 0.11 -0.04 2.12 1.97 2f0xA1 VAL 24 HG13 -0.47 0.01 0.04 -0.04 0.97 0.50 2f0xA1 VAL 24 HG23 -0.51 0.06 -0.13 -0.04 0.95 0.33 2f0xA1 LEU 25 H -0.08 0.49 -0.68 -0.55 8.37 7.56 2f0xA1 LEU 25 HA -0.06 0.13 0.86 -0.75 4.35 4.53 2f0xA1 LEU 25 HB2 -0.03 0.18 -0.02 -0.04 1.64 1.73 2f0xA1 LEU 25 HB3 -0.03 -0.03 0.07 -0.04 1.64 1.61 2f0xA1 LEU 25 HG -0.07 -0.07 -0.23 -0.04 1.64 1.23 2f0xA1 LEU 25 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 2f0xA1 LEU 25 HD23 -0.05 0.01 -0.22 -0.04 0.89 0.60 2f0xA1 GLY 26 H -0.02 0.45 -0.09 -0.55 8.43 8.21 2f0xA1 GLY 26 HA2 -0.01 0.20 0.41 -0.51 4.01 4.10 2f0xA1 GLY 26 HA3 -0.00 0.07 0.40 -0.51 4.01 3.97 2f0xA1 LYS 27 H 0.04 0.00 -0.61 -0.55 8.42 7.30 2f0xA1 LYS 27 HA 0.03 0.15 0.67 -0.75 4.32 4.42 2f0xA1 LYS 27 HB2 0.14 -0.02 -0.01 -0.04 1.87 1.93 2f0xA1 LYS 27 HB3 0.10 0.02 0.14 -0.04 1.79 2.01 2f0xA1 LYS 27 HG2 0.11 -0.02 -0.08 -0.04 1.46 1.43 2f0xA1 LYS 27 HG3 0.14 -0.09 -0.01 -0.04 1.46 1.46 2f0xA1 LYS 27 HD2 0.04 -0.00 0.03 -0.04 1.69 1.72 2f0xA1 LYS 27 HD3 0.03 0.13 -0.16 -0.04 1.68 1.64 2f0xA1 LYS 27 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2f0xA1 LYS 27 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2f0xA1 ILE 28 H -0.02 0.55 -0.12 -0.55 8.25 8.11 2f0xA1 ILE 28 HA -0.03 0.19 0.67 -0.75 4.18 4.26 2f0xA1 ILE 28 HB -0.02 -0.07 0.04 -0.04 1.89 1.79 2f0xA1 ILE 28 HG12 -0.02 0.36 0.08 -0.04 1.49 1.88 2f0xA1 ILE 28 HG13 -0.01 -0.06 -0.34 -0.04 1.21 0.77 2f0xA1 ILE 28 HG23 -0.06 -0.01 0.01 -0.04 0.93 0.83 2f0xA1 ILE 28 HD13 -0.01 -0.05 -0.11 -0.04 0.88 0.67 2f0xA1 THR 29 H -0.01 0.57 0.32 -0.55 8.28 8.61 2f0xA1 THR 29 HA -0.00 0.21 0.95 -0.75 4.39 4.80 2f0xA1 THR 29 HB 0.00 0.03 0.04 -0.04 4.32 4.35 2f0xA1 THR 29 HG23 0.00 0.04 -0.13 -0.04 1.22 1.09 2f0xA1 LEU 30 H 0.00 0.15 0.13 -0.55 8.37 8.11 2f0xA1 LEU 30 HA 0.00 0.09 0.67 -0.75 4.35 4.35 2f0xA1 LEU 30 HB2 0.00 0.04 -0.02 -0.04 1.64 1.62 2f0xA1 LEU 30 HB3 0.00 -0.01 0.06 -0.04 1.64 1.65 2f0xA1 LEU 30 HG 0.00 0.00 -0.41 -0.04 1.64 1.19 2f0xA1 LEU 30 HD13 0.01 0.02 -0.11 -0.04 0.93 0.81 2f0xA1 LEU 30 HD23 0.00 -0.03 -0.15 -0.04 0.89 0.68 2f0xA1 VAL 31 H 0.00 0.69 0.49 -0.55 8.24 8.87 2f0xA1 VAL 31 HA 0.00 0.12 0.87 -0.75 4.13 4.37 2f0xA1 VAL 31 HB 0.00 0.10 0.12 -0.04 2.12 2.30 2f0xA1 VAL 31 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 2f0xA1 VAL 31 HG23 0.00 -0.02 -0.21 -0.04 0.95 0.68 2f0xA1 SER 32 H 0.00 0.36 0.40 -0.55 8.46 8.68 2f0xA1 SER 32 HA 0.00 0.13 0.68 -0.75 4.49 4.55 2f0xA1 SER 32 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 2f0xA1 SER 32 HB3 0.00 0.06 -0.19 -0.04 3.93 3.76 2f0xA1 ALA 33 H 0.01 0.27 0.25 -0.55 8.40 8.38 2f0xA1 ALA 33 HA 0.01 0.22 1.03 -0.75 4.34 4.85 2f0xA1 ALA 33 HB3 0.01 0.00 0.08 -0.04 1.41 1.45 2f0xA1 ALA 34 H 0.01 0.59 0.35 -0.55 8.40 8.80 2f0xA1 ALA 34 HA 0.01 0.07 0.64 -0.75 4.34 4.31 2f0xA1 ALA 34 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 2f0xA1 PRO 35 HA 0.01 0.40 0.69 -0.51 4.44 5.04 2f0xA1 PRO 35 HB2 0.01 -0.02 0.19 -0.04 2.28 2.42 2f0xA1 PRO 35 HB3 0.01 -0.01 0.16 -0.04 2.02 2.13 2f0xA1 PRO 35 HG2 0.01 -0.01 0.12 -0.04 2.03 2.10 2f0xA1 PRO 35 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2f0xA1 PRO 35 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 2f0xA1 PRO 35 HD3 0.01 0.10 0.23 -0.04 3.65 3.95 2f0xA1 GLY 36 H 0.02 0.51 0.31 -0.55 8.43 8.71 2f0xA1 GLY 36 HA2 0.03 0.12 0.36 -0.51 4.01 4.01 2f0xA1 GLY 36 HA3 0.04 -0.02 0.45 -0.51 4.01 3.97 2f0xA1 LYS 37 H 0.03 0.42 -0.39 -0.55 8.42 7.93 2f0xA1 LYS 37 HA 0.08 0.32 0.99 -0.75 4.32 4.96 2f0xA1 LYS 37 HB2 0.06 0.03 -0.16 -0.04 1.87 1.76 2f0xA1 LYS 37 HB3 0.03 -0.08 -0.06 -0.04 1.79 1.63 2f0xA1 LYS 37 HG2 0.02 -0.08 -0.33 -0.04 1.46 1.03 2f0xA1 LYS 37 HG3 0.04 0.18 -0.01 -0.04 1.46 1.63 2f0xA1 LYS 37 HD2 -0.04 -0.00 -0.07 -0.04 1.69 1.54 2f0xA1 LYS 37 HD3 -0.01 -0.05 -0.09 -0.04 1.68 1.48 2f0xA1 LYS 37 HE2 -0.02 -0.03 -0.13 -0.04 2.99 2.77 2f0xA1 LYS 37 HE3 -0.06 0.01 -0.12 -0.04 2.99 2.79 2f0xA1 VAL 38 H 0.05 0.61 0.38 -0.55 8.24 8.72 2f0xA1 VAL 38 HA 0.02 0.23 1.18 -0.75 4.13 4.81 2f0xA1 VAL 38 HB 0.03 0.12 0.18 -0.04 2.12 2.41 2f0xA1 VAL 38 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 2f0xA1 VAL 38 HG23 0.02 -0.03 -0.04 -0.04 0.95 0.86 2f0xA1 ILE 39 H 0.01 0.59 0.42 -0.55 8.25 8.72 2f0xA1 ILE 39 HA 0.01 0.37 1.30 -0.75 4.18 5.10 2f0xA1 ILE 39 HB 0.00 -0.15 0.21 -0.04 1.89 1.91 2f0xA1 ILE 39 HG12 0.00 0.04 -0.08 -0.04 1.49 1.41 2f0xA1 ILE 39 HG13 0.01 -0.01 -0.30 -0.04 1.21 0.87 2f0xA1 ILE 39 HG23 0.00 0.01 -0.12 -0.04 0.93 0.78 2f0xA1 ILE 39 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 2f0xA1 CYS 40 H 0.01 0.68 0.42 -0.55 8.50 9.05 2f0xA1 CYS 40 HA 0.00 0.17 1.14 -0.75 4.58 5.13 2f0xA1 CYS 40 HB2 -0.00 -0.04 0.09 -0.04 2.97 2.98 2f0xA1 CYS 40 HB3 -0.01 0.07 0.09 -0.04 2.97 3.08 2f0xA1 GLU 41 H -0.01 0.70 0.32 -0.55 8.60 9.06 2f0xA1 GLU 41 HA -0.01 0.31 1.00 -0.75 4.29 4.84 2f0xA1 GLU 41 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 2f0xA1 GLU 41 HB3 -0.00 0.01 0.13 -0.04 1.99 2.09 2f0xA1 GLU 41 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.31 2f0xA1 GLU 41 HG3 -0.00 -0.04 -0.33 -0.04 2.34 1.93 2f0xA1 LYS 43 HA 0.03 -0.00 0.30 -0.75 4.32 3.89 2f0xA1 LYS 43 HB2 0.03 -0.02 0.03 -0.04 1.87 1.86 2f0xA1 LYS 43 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 2f0xA1 LYS 43 HG2 0.04 -0.00 -0.34 -0.04 1.46 1.12 2f0xA1 LYS 43 HG3 0.02 0.03 -0.22 -0.04 1.46 1.25 2f0xA1 LYS 43 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 2f0xA1 LYS 43 HD3 0.03 -0.05 -0.09 -0.04 1.68 1.52 2f0xA1 LYS 43 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.91 2f0xA1 LYS 43 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2f0xA1 VAL 44 H 0.05 0.58 0.15 -0.55 8.24 8.47 2f0xA1 VAL 44 HA 0.24 0.07 0.46 -0.75 4.13 4.14 2f0xA1 VAL 44 HB 0.06 -0.02 0.09 -0.04 2.12 2.21 2f0xA1 VAL 44 HG13 0.10 -0.02 -0.34 -0.04 0.97 0.67 2f0xA1 VAL 44 HG23 0.03 0.03 -0.06 -0.04 0.95 0.91 2f0xA1 GLU 45 H 0.39 0.18 0.21 -0.55 8.60 8.83 2f0xA1 GLU 45 HA 0.01 0.17 0.89 -0.75 4.29 4.61 2f0xA1 GLU 45 HB2 -0.23 -0.04 0.05 -0.04 2.09 1.83 2f0xA1 GLU 45 HB3 -0.07 -0.09 0.16 -0.04 1.99 1.96 2f0xA1 GLU 45 HG2 0.05 0.04 -0.47 -0.04 2.34 1.91 2f0xA1 GLU 45 HG3 0.09 0.26 -0.07 -0.04 2.34 2.58 2f0xA1 GLU 46 H -0.05 0.20 0.14 -0.55 8.60 8.34 2f0xA1 GLU 46 HA -0.02 0.07 0.35 -0.75 4.29 3.94 2f0xA1 GLU 46 HB2 -0.03 0.02 0.14 -0.04 2.09 2.18 2f0xA1 GLU 46 HB3 -0.06 -0.00 0.12 -0.04 1.99 2.01 2f0xA1 GLU 46 HG2 -0.03 0.04 -0.24 -0.04 2.34 2.07 2f0xA1 GLU 46 HG3 -0.02 0.01 0.03 -0.04 2.34 2.33 2f0xA1 GLU 47 H -0.21 0.08 -0.23 -0.55 8.60 7.69 2f0xA1 GLU 47 HA -0.09 0.11 0.41 -0.75 4.29 3.96 2f0xA1 GLU 47 HB2 -0.14 0.06 0.10 -0.04 2.09 2.06 2f0xA1 GLU 47 HB3 -0.15 -0.02 0.07 -0.04 1.99 1.85 2f0xA1 GLU 47 HG2 -0.45 -0.11 -0.02 -0.04 2.34 1.71 2f0xA1 GLU 47 HG3 -1.07 0.07 -0.22 -0.04 2.34 1.07 2f0xA1 HIS 48 H -0.16 0.47 -0.42 -0.55 8.41 7.75 2f0xA1 HIS 48 HA 0.00 0.19 0.83 -0.75 4.63 4.90 2f0xA1 HIS 48 HB2 0.02 -0.00 0.03 -0.04 3.26 3.27 2f0xA1 HIS 48 HB3 0.02 -0.05 0.12 -0.04 3.20 3.24 2f0xA1 HIS 48 HD2 -0.03 0.12 -0.13 -0.04 6.97 6.88 2f0xA1 HIS 48 HE1 -0.01 0.18 0.03 -0.04 7.75 7.91 2f0xA1 THR 49 H 0.04 0.39 -0.19 -0.55 8.28 7.97 2f0xA1 THR 49 HA 0.10 0.15 0.68 -0.75 4.39 4.57 2f0xA1 THR 49 HB 0.04 -0.19 -0.10 -0.04 4.32 4.03 2f0xA1 THR 49 HG23 0.04 0.04 -0.39 -0.04 1.22 0.88 2f0xA1 ASN 50 H 0.05 0.42 0.19 -0.55 8.53 8.64 2f0xA1 ASN 50 HA 0.21 0.22 0.75 -0.75 4.76 5.19 2f0xA1 ASN 50 HB2 -0.08 -0.15 0.22 -0.04 2.88 2.82 2f0xA1 ASN 50 HB3 -0.19 -0.02 0.08 -0.04 2.79 2.62 2f0xA1 ASN 50 HD21 -0.06 0.00 -0.18 -0.04 7.03 6.75 2f0xA1 ASN 50 HD22 -0.16 -0.04 -0.11 -0.04 7.74 7.38 2f0xA1 ALA 51 H 0.01 0.14 0.16 -0.55 8.40 8.17 2f0xA1 ALA 51 HA 0.02 0.15 0.42 -0.75 4.34 4.17 2f0xA1 ALA 51 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2f0xA1 ILE 52 H -0.02 -0.01 -0.22 -0.55 8.25 7.46 2f0xA1 ILE 52 HA -0.00 0.25 0.74 -0.75 4.18 4.41 2f0xA1 ILE 52 HB -0.01 0.06 0.14 -0.04 1.89 2.04 2f0xA1 ILE 52 HG12 -0.04 -0.12 0.01 -0.04 1.49 1.30 2f0xA1 ILE 52 HG13 -0.02 -0.05 -0.20 -0.04 1.21 0.90 2f0xA1 ILE 52 HG23 -0.02 0.00 -0.03 -0.04 0.93 0.84 2f0xA1 ILE 52 HD13 -0.04 0.02 -0.02 -0.04 0.88 0.80 2f0xA1 GLY 53 H 0.01 0.45 -0.48 -0.55 8.43 7.86 2f0xA1 GLY 53 HA2 0.01 0.07 0.26 -0.51 4.01 3.84 2f0xA1 GLY 53 HA3 0.01 0.11 0.41 -0.51 4.01 4.03 2f0xA1 THR 54 H 0.00 -0.06 -0.16 -0.55 8.28 7.52 2f0xA1 THR 54 HA 0.02 0.25 0.96 -0.75 4.39 4.87 2f0xA1 THR 54 HB 0.01 0.04 0.10 -0.04 4.32 4.42 2f0xA1 THR 54 HG23 0.00 0.02 -0.20 -0.04 1.22 1.00 2f0xA1 LEU 55 H 0.04 0.54 0.21 -0.55 8.37 8.60 2f0xA1 LEU 55 HA 0.09 0.19 0.34 -0.75 4.35 4.22 2f0xA1 LEU 55 HB2 0.06 0.02 0.06 -0.04 1.64 1.73 2f0xA1 LEU 55 HB3 0.06 -0.10 0.14 -0.04 1.64 1.69 2f0xA1 LEU 55 HG 0.09 0.03 -0.33 -0.04 1.64 1.38 2f0xA1 LEU 55 HD13 0.05 0.05 -0.03 -0.04 0.93 0.96 2f0xA1 LEU 55 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.79 2f0xA1 HIS 56 H 0.18 0.76 0.36 -0.55 8.41 9.16 2f0xA1 HIS 56 HA -0.00 -0.00 0.47 -0.75 4.63 4.34 2f0xA1 HIS 56 HB2 0.03 0.22 -0.22 -0.04 3.26 3.26 2f0xA1 HIS 56 HB3 0.05 -0.06 0.06 -0.04 3.20 3.21 2f0xA1 HIS 56 HD2 0.01 0.11 0.01 -0.04 6.97 7.06 2f0xA1 HIS 56 HE1 0.01 0.07 0.02 -0.04 7.75 7.81 2f0xA1 GLY 57 H -0.33 0.17 0.19 -0.55 8.43 7.91 2f0xA1 GLY 57 HA2 0.10 0.14 0.33 -0.51 4.01 4.07 2f0xA1 GLY 57 HA3 -0.23 0.09 0.32 -0.51 4.01 3.68 2f0xA1 GLY 58 H 0.87 0.08 -0.23 -0.55 8.43 8.61 2f0xA1 GLY 58 HA2 0.17 0.12 0.44 -0.51 4.01 4.23 2f0xA1 GLY 58 HA3 0.19 0.08 0.24 -0.51 4.01 4.01 2f0xA1 LEU 59 H 0.22 0.19 -0.31 -0.55 8.37 7.93 2f0xA1 LEU 59 HA 0.09 0.09 0.45 -0.75 4.35 4.23 2f0xA1 LEU 59 HB2 0.07 0.00 0.08 -0.04 1.64 1.75 2f0xA1 LEU 59 HB3 0.11 0.15 0.10 -0.04 1.64 1.96 2f0xA1 LEU 59 HG -0.01 -0.03 -0.19 -0.04 1.64 1.37 2f0xA1 LEU 59 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 2f0xA1 LEU 59 HD23 0.00 0.04 0.05 -0.04 0.89 0.94 2f0xA1 THR 60 H 0.16 0.37 -0.24 -0.55 8.28 8.02 2f0xA1 THR 60 HA 0.06 0.06 0.33 -0.75 4.39 4.09 2f0xA1 THR 60 HB 0.31 0.09 0.06 -0.04 4.32 4.75 2f0xA1 THR 60 HG23 0.02 0.00 -0.21 -0.04 1.22 1.00 2f0xA1 ALA 61 H 0.15 0.38 -0.34 -0.55 8.40 8.04 2f0xA1 ALA 61 HA 0.01 0.05 0.31 -0.75 4.34 3.95 2f0xA1 ALA 61 HB3 0.08 0.04 0.05 -0.04 1.41 1.54 2f0xA1 THR 62 H 0.10 0.36 -0.35 -0.55 8.28 7.84 2f0xA1 THR 62 HA 0.09 -0.01 0.35 -0.75 4.39 4.07 2f0xA1 THR 62 HB 0.09 0.13 0.10 -0.04 4.32 4.60 2f0xA1 THR 62 HG23 0.12 -0.01 -0.16 -0.04 1.22 1.13 2f0xA1 LEU 63 H 0.03 0.62 -0.24 -0.55 8.37 8.24 2f0xA1 LEU 63 HA 0.00 0.02 0.34 -0.75 4.35 3.97 2f0xA1 LEU 63 HB2 0.01 0.10 0.11 -0.04 1.64 1.81 2f0xA1 LEU 63 HB3 -0.00 -0.04 -0.11 -0.04 1.64 1.44 2f0xA1 LEU 63 HG -0.02 0.08 -0.04 -0.04 1.64 1.61 2f0xA1 LEU 63 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.68 2f0xA1 LEU 63 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.73 2f0xA1 VAL 64 H -0.00 0.57 -0.24 -0.55 8.24 8.02 2f0xA1 VAL 64 HA -0.01 -0.00 0.25 -0.75 4.13 3.61 2f0xA1 VAL 64 HB -0.07 0.10 0.08 -0.04 2.12 2.19 2f0xA1 VAL 64 HG13 -0.11 -0.00 -0.29 -0.04 0.97 0.53 2f0xA1 VAL 64 HG23 -0.04 0.03 -0.08 -0.04 0.95 0.81 2f0xA1 ASP 65 H -0.04 0.61 -0.21 -0.55 8.40 8.22 2f0xA1 ASP 65 HA -0.12 -0.00 0.25 -0.75 4.63 4.00 2f0xA1 ASP 65 HB2 -0.06 0.07 0.07 -0.04 2.71 2.74 2f0xA1 ASP 65 HB3 0.03 0.04 0.11 -0.04 2.70 2.84 2f0xA1 ASN 66 H 0.04 0.56 -0.12 -0.55 8.53 8.47 2f0xA1 ASN 66 HA 0.05 0.01 0.40 -0.75 4.76 4.47 2f0xA1 ASN 66 HB2 0.03 0.14 0.09 -0.04 2.88 3.11 2f0xA1 ASN 66 HB3 0.03 0.02 -0.12 -0.04 2.79 2.68 2f0xA1 ASN 66 HD21 0.05 -0.08 -0.05 -0.04 7.03 6.91 2f0xA1 ASN 66 HD22 0.04 0.03 -0.02 -0.04 7.74 7.75 2f0xA1 ILE 67 H 0.02 0.60 -0.08 -0.55 8.25 8.24 2f0xA1 ILE 67 HA 0.02 0.03 0.36 -0.75 4.18 3.85 2f0xA1 ILE 67 HB 0.02 0.06 -0.04 -0.04 1.89 1.89 2f0xA1 ILE 67 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.35 2f0xA1 ILE 67 HG13 0.01 0.09 0.06 -0.04 1.21 1.33 2f0xA1 ILE 67 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 2f0xA1 ILE 67 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.74 2f0xA1 SER 68 H 0.05 0.50 -0.36 -0.55 8.46 8.11 2f0xA1 SER 68 HA 0.06 -0.07 0.32 -0.75 4.49 4.04 2f0xA1 SER 68 HB2 0.11 -0.09 -0.05 -0.04 3.95 3.87 2f0xA1 SER 68 HB3 0.20 0.24 0.10 -0.04 3.93 4.43 2f0xA1 THR 69 H 0.08 0.45 -0.26 -0.55 8.28 8.01 2f0xA1 THR 69 HA 0.01 0.01 0.16 -0.75 4.39 3.82 2f0xA1 THR 69 HB 0.04 0.19 0.16 -0.04 4.32 4.68 2f0xA1 THR 69 HG23 0.01 -0.04 0.05 -0.04 1.22 1.20 2f0xA1 ALA 71 HA 0.02 -0.12 0.18 -0.75 4.34 3.66 2f0xA1 ALA 71 HB3 0.03 0.02 -0.18 -0.04 1.41 1.24 2f0xA1 LEU 72 H 0.00 0.56 -1.17 -0.55 8.37 7.21 2f0xA1 LEU 72 HA -0.01 -0.06 0.44 -0.75 4.35 3.97 2f0xA1 LEU 72 HB2 -0.02 0.19 0.01 -0.04 1.64 1.78 2f0xA1 LEU 72 HB3 -0.04 0.03 -0.04 -0.04 1.64 1.55 2f0xA1 LEU 72 HG -0.03 0.14 -0.21 -0.04 1.64 1.50 2f0xA1 LEU 72 HD13 -0.10 -0.01 -0.19 -0.04 0.93 0.59 2f0xA1 LEU 72 HD23 -0.04 -0.05 -0.16 -0.04 0.89 0.59 2f0xA1 LEU 73 H 0.00 0.47 0.18 -0.55 8.37 8.48 2f0xA1 LEU 73 HA -0.01 0.12 0.31 -0.75 4.35 4.03 2f0xA1 LEU 73 HB2 0.01 0.01 -0.12 -0.04 1.64 1.50 2f0xA1 LEU 73 HB3 0.00 -0.07 -0.03 -0.04 1.64 1.50 2f0xA1 LEU 73 HG 0.00 0.25 -0.02 -0.04 1.64 1.83 2f0xA1 LEU 73 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 2f0xA1 LEU 73 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 2f0xA1 CYS 74 H 0.01 0.22 -0.69 -0.55 8.50 7.49 2f0xA1 CYS 74 HA 0.00 0.17 0.61 -0.75 4.58 4.60 2f0xA1 CYS 74 HB2 0.01 0.09 0.16 -0.04 2.97 3.19 2f0xA1 CYS 74 HB3 0.01 -0.01 0.12 -0.04 2.97 3.05 2f0xA1 THR 75 H -0.00 0.36 -0.55 -0.55 8.28 7.54 2f0xA1 THR 75 HA 0.00 0.15 0.91 -0.75 4.39 4.70 2f0xA1 THR 75 HB -0.00 -0.11 0.16 -0.04 4.32 4.33 2f0xA1 THR 75 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 2f0xA1 GLU 76 H 0.00 0.13 0.13 -0.55 8.60 8.32 2f0xA1 GLU 76 HA -0.00 0.12 0.37 -0.75 4.29 4.02 2f0xA1 GLU 76 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.15 2f0xA1 GLU 76 HB3 -0.00 0.03 -0.01 -0.04 1.99 1.96 2f0xA1 GLU 76 HG2 -0.00 0.04 0.05 -0.04 2.34 2.39 2f0xA1 GLU 76 HG3 0.00 -0.01 0.05 -0.04 2.34 2.35 2f0xA1 ARG 77 H -0.01 0.00 -0.19 -0.55 8.46 7.71 2f0xA1 ARG 77 HA -0.01 0.11 0.55 -0.75 4.34 4.23 2f0xA1 ARG 77 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.88 2f0xA1 ARG 77 HB3 -0.02 0.00 0.05 -0.04 1.80 1.79 2f0xA1 ARG 77 HG2 -0.03 -0.10 -0.15 -0.04 1.67 1.35 2f0xA1 ARG 77 HG3 -0.02 0.02 0.06 -0.04 1.67 1.69 2f0xA1 ARG 77 HD2 -0.03 -0.00 -0.00 -0.04 3.22 3.14 2f0xA1 ARG 77 HD3 -0.04 0.04 -0.05 -0.04 3.22 3.13 2f0xA1 GLY 78 H -0.01 -0.03 -0.23 -0.55 8.43 7.61 2f0xA1 GLY 78 HA2 -0.01 0.11 0.33 -0.51 4.01 3.93 2f0xA1 GLY 78 HA3 -0.01 0.08 0.32 -0.51 4.01 3.89 2f0xA1 ALA 79 H -0.03 -0.06 -0.46 -0.55 8.40 7.30 2f0xA1 ALA 79 HA -0.02 0.15 0.58 -0.75 4.34 4.29 2f0xA1 ALA 79 HB3 -0.04 -0.03 -0.04 -0.04 1.41 1.27 2f0xA1 PRO 80 HA -0.02 0.15 0.42 -0.51 4.44 4.48 2f0xA1 PRO 80 HB2 -0.01 0.08 0.00 -0.04 2.28 2.31 2f0xA1 PRO 80 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2f0xA1 PRO 80 HG2 -0.01 -0.09 0.12 -0.04 2.03 2.00 2f0xA1 PRO 80 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 2f0xA1 PRO 80 HD2 -0.02 0.00 0.23 -0.04 3.68 3.85 2f0xA1 PRO 80 HD3 -0.01 0.27 0.21 -0.04 3.65 4.08 2f0xA1 GLY 81 H -0.03 -0.01 -0.08 -0.55 8.43 7.76 2f0xA1 GLY 81 HA2 -0.05 -0.01 0.34 -0.51 4.01 3.77 2f0xA1 GLY 81 HA3 -0.08 0.12 0.28 -0.51 4.01 3.81 2f0xA1 VAL 82 H -0.01 0.63 0.31 -0.55 8.24 8.62 2f0xA1 VAL 82 HA 0.00 0.15 0.88 -0.75 4.13 4.40 2f0xA1 VAL 82 HB 0.05 -0.02 0.11 -0.04 2.12 2.22 2f0xA1 VAL 82 HG13 0.01 0.05 0.01 -0.04 0.97 1.00 2f0xA1 VAL 82 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.85 2f0xA1 SER 83 H 0.03 0.11 0.14 -0.55 8.46 8.19 2f0xA1 SER 83 HA -0.03 0.12 0.54 -0.75 4.49 4.37 2f0xA1 SER 83 HB2 0.08 -0.05 0.11 -0.04 3.95 4.05 2f0xA1 SER 83 HB3 0.18 0.01 -0.06 -0.04 3.93 4.02 2f0xA1 VAL 84 H 0.01 0.45 0.45 -0.55 8.24 8.60 2f0xA1 VAL 84 HA 0.00 0.14 0.87 -0.75 4.13 4.38 2f0xA1 VAL 84 HB -0.02 0.05 0.00 -0.04 2.12 2.11 2f0xA1 VAL 84 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 2f0xA1 VAL 84 HG23 -0.00 0.00 -0.11 -0.04 0.95 0.80 2f0xA1 ASP 85 H 0.07 0.44 0.32 -0.55 8.40 8.68 2f0xA1 ASP 85 HA 0.05 0.23 0.67 -0.75 4.63 4.83 2f0xA1 ASP 85 HB2 0.07 -0.06 0.07 -0.04 2.71 2.75 2f0xA1 ASP 85 HB3 0.06 0.08 0.09 -0.04 2.70 2.90 2f0xA1 ASN 87 HA -0.00 -0.09 0.32 -0.75 4.76 4.23 2f0xA1 ASN 87 HB2 -0.00 0.00 0.04 -0.04 2.88 2.88 2f0xA1 ASN 87 HB3 0.02 0.00 0.09 -0.04 2.79 2.86 2f0xA1 ASN 87 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 2f0xA1 ASN 87 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 2f0xA1 ILE 88 H -0.03 0.16 0.18 -0.55 8.25 8.01 2f0xA1 ILE 88 HA -0.16 0.33 1.08 -0.75 4.18 4.68 2f0xA1 ILE 88 HB -0.13 -0.08 0.03 -0.04 1.89 1.66 2f0xA1 ILE 88 HG12 -0.13 0.04 -0.08 -0.04 1.49 1.29 2f0xA1 ILE 88 HG13 -0.08 0.02 -0.76 -0.04 1.21 0.35 2f0xA1 ILE 88 HG23 -0.72 -0.02 -0.26 -0.04 0.93 -0.10 2f0xA1 ILE 88 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.70 2f0xA1 THR 89 H -0.21 0.85 0.37 -0.55 8.28 8.74 2f0xA1 THR 89 HA -0.06 0.11 0.97 -0.75 4.39 4.65 2f0xA1 THR 89 HB -0.07 0.01 0.23 -0.04 4.32 4.45 2f0xA1 THR 89 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 2f0xA1 TYR 90 H 0.14 0.17 0.09 -0.55 8.29 8.15 2f0xA1 TYR 90 HA 0.00 0.29 0.83 -0.75 4.56 4.93 2f0xA1 TYR 90 HB2 -0.00 -0.04 0.09 -0.04 3.06 3.06 2f0xA1 TYR 90 HB3 -0.00 0.09 -0.02 -0.04 2.98 3.00 2f0xA1 TYR 90 HD2 -0.00 0.06 -0.05 -0.04 7.15 7.12 2f0xA1 TYR 90 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.77 2f0xA1 SER 92 HA 0.03 -0.10 0.32 -0.75 4.49 3.99 2f0xA1 SER 92 HB2 0.02 -0.06 0.08 -0.04 3.95 3.94 2f0xA1 SER 92 HB3 0.02 -0.05 0.13 -0.04 3.93 3.99 2f0xA1 PRO 93 HA 0.04 0.07 0.48 -0.51 4.44 4.51 2f0xA1 PRO 93 HB2 0.01 -0.02 -0.12 -0.04 2.28 2.12 2f0xA1 PRO 93 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 2f0xA1 PRO 93 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 2f0xA1 PRO 93 HG3 0.01 0.04 0.01 -0.04 2.03 2.04 2f0xA1 PRO 93 HD2 0.02 0.06 0.15 -0.04 3.68 3.87 2f0xA1 PRO 93 HD3 0.02 0.13 0.20 -0.04 3.65 3.96 2f0xA1 ALA 94 H 0.03 0.13 0.18 -0.55 8.40 8.19 2f0xA1 ALA 94 HA 0.02 0.14 0.74 -0.75 4.34 4.50 2f0xA1 ALA 94 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 2f0xA1 LYS 95 H 0.02 0.15 0.08 -0.55 8.42 8.11 2f0xA1 LYS 95 HA 0.02 0.15 0.76 -0.75 4.32 4.50 2f0xA1 LEU 96 H 0.02 0.25 0.20 -0.55 8.37 8.29 2f0xA1 LEU 96 HA 0.04 0.04 0.27 -0.75 4.35 3.94 2f0xA1 LEU 96 HB2 0.02 0.13 0.09 -0.04 1.64 1.84 2f0xA1 LEU 96 HB3 0.01 -0.03 0.12 -0.04 1.64 1.70 2f0xA1 LEU 96 HG 0.02 0.06 -0.01 -0.04 1.64 1.67 2f0xA1 LEU 96 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 2f0xA1 LEU 96 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.72 2f0xA1 GLY 97 H 0.04 0.99 0.33 -0.55 8.43 9.24 2f0xA1 GLY 97 HA2 0.02 0.01 0.35 -0.51 4.01 3.89 2f0xA1 GLY 97 HA3 0.02 0.06 0.60 -0.51 4.01 4.18 2f0xA1 GLU 98 H 0.03 0.49 -0.29 -0.55 8.60 8.28 2f0xA1 GLU 98 HA 0.02 0.03 0.52 -0.75 4.29 4.10 2f0xA1 GLU 98 HB2 0.02 -0.01 0.06 -0.04 2.09 2.13 2f0xA1 GLU 98 HB3 0.02 0.02 0.09 -0.04 1.99 2.09 2f0xA1 GLU 98 HG2 0.01 0.09 -0.19 -0.04 2.34 2.20 2f0xA1 GLU 98 HG3 0.01 -0.05 0.09 -0.04 2.34 2.36 2f0xA1 ASP 99 H 0.01 0.09 0.24 -0.55 8.40 8.20 2f0xA1 ASP 99 HA 0.01 0.20 0.85 -0.75 4.63 4.93 2f0xA1 ASP 99 HB2 0.01 -0.14 0.23 -0.04 2.71 2.77 2f0xA1 ASP 99 HB3 0.01 0.07 0.05 -0.04 2.70 2.79 2f0xA1 ILE 100 H 0.00 0.29 0.27 -0.55 8.25 8.26 2f0xA1 ILE 100 HA 0.00 0.20 1.23 -0.75 4.18 4.86 2f0xA1 ILE 100 HB 0.00 0.04 -0.02 -0.04 1.89 1.87 2f0xA1 ILE 100 HG12 -0.02 0.03 0.02 -0.04 1.49 1.49 2f0xA1 ILE 100 HG13 -0.02 0.00 -0.23 -0.04 1.21 0.93 2f0xA1 ILE 100 HG23 0.01 0.00 -0.23 -0.04 0.93 0.67 2f0xA1 ILE 100 HD13 -0.02 -0.00 -0.15 -0.04 0.88 0.66 2f0xA1 VAL 101 H 0.00 0.70 0.38 -0.55 8.24 8.77 2f0xA1 VAL 101 HA -0.00 0.28 1.07 -0.75 4.13 4.72 2f0xA1 VAL 101 HB 0.00 -0.06 0.08 -0.04 2.12 2.10 2f0xA1 VAL 101 HG13 0.00 0.02 -0.16 -0.04 0.97 0.79 2f0xA1 VAL 101 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.79 2f0xA1 ILE 102 H -0.00 0.81 0.30 -0.55 8.25 8.81 2f0xA1 ILE 102 HA 0.00 0.22 1.03 -0.75 4.18 4.68 2f0xA1 ILE 102 HB 0.00 -0.06 0.14 -0.04 1.89 1.93 2f0xA1 ILE 102 HG12 -0.01 -0.01 -0.14 -0.04 1.49 1.29 2f0xA1 ILE 102 HG13 -0.01 -0.02 -0.25 -0.04 1.21 0.89 2f0xA1 ILE 102 HG23 0.01 0.00 -0.23 -0.04 0.93 0.67 2f0xA1 ILE 102 HD13 -0.02 -0.01 -0.24 -0.04 0.88 0.57 2f0xA1 THR 103 H 0.02 0.80 0.31 -0.55 8.28 8.85 2f0xA1 THR 103 HA 0.02 0.23 1.12 -0.75 4.39 5.02 2f0xA1 THR 103 HB 0.02 -0.06 0.20 -0.04 4.32 4.44 2f0xA1 THR 103 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 2f0xA1 ALA 104 H 0.05 0.78 0.42 -0.55 8.40 9.10 2f0xA1 ALA 104 HA 0.11 0.25 1.22 -0.75 4.34 5.16 2f0xA1 ALA 104 HB3 0.05 -0.00 -0.07 -0.04 1.41 1.34 2f0xA1 HIS 105 H 0.10 0.52 0.41 -0.55 8.41 8.89 2f0xA1 HIS 105 HA 0.02 0.37 0.96 -0.75 4.63 5.22 2f0xA1 HIS 105 HB2 0.01 0.10 0.17 -0.04 3.26 3.50 2f0xA1 HIS 105 HB3 0.01 -0.04 -0.07 -0.04 3.20 3.05 2f0xA1 HIS 105 HD2 0.01 0.08 0.00 -0.04 6.97 7.03 2f0xA1 HIS 105 HE1 0.01 -0.04 -0.07 -0.04 7.75 7.61 2f0xA1 VAL 106 H 0.06 0.66 0.36 -0.55 8.24 8.78 2f0xA1 VAL 106 HA -0.04 0.07 0.76 -0.75 4.13 4.16 2f0xA1 VAL 106 HB 0.03 -0.01 0.16 -0.04 2.12 2.26 2f0xA1 VAL 106 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.72 2f0xA1 VAL 106 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 2f0xA1 LEU 107 H -0.04 0.68 0.52 -0.55 8.37 8.98 2f0xA1 LEU 107 HA -0.03 0.10 0.64 -0.75 4.35 4.30 2f0xA1 LEU 107 HB2 0.02 0.02 0.05 -0.04 1.64 1.70 2f0xA1 LEU 107 HB3 -0.04 -0.07 0.00 -0.04 1.64 1.50 2f0xA1 LEU 107 HG -0.24 0.04 -0.05 -0.04 1.64 1.35 2f0xA1 LEU 107 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.66 2f0xA1 LEU 107 HD23 -0.10 -0.00 -0.05 -0.04 0.89 0.70 2f0xA1 LYS 108 H 0.10 0.38 0.26 -0.55 8.42 8.60 2f0xA1 LYS 108 HA 0.05 0.08 0.48 -0.75 4.32 4.18 2f0xA1 LYS 108 HB2 0.02 0.12 0.13 -0.04 1.87 2.09 2f0xA1 LYS 108 HB3 0.00 -0.07 -0.34 -0.04 1.79 1.34 2f0xA1 LYS 108 HG2 -0.03 -0.03 -0.13 -0.04 1.46 1.22 2f0xA1 LYS 108 HG3 0.28 -0.02 -0.57 -0.04 1.46 1.11 2f0xA1 LYS 108 HD2 0.06 0.04 -0.08 -0.04 1.69 1.67 2f0xA1 LYS 108 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2f0xA1 LYS 108 HE2 0.04 -0.02 -0.09 -0.04 2.99 2.87 2f0xA1 LYS 108 HE3 0.13 -0.05 -0.21 -0.04 2.99 2.81 2f0xA1 GLN 109 H 0.06 0.27 0.17 -0.55 8.47 8.43 2f0xA1 GLN 109 HA 0.05 0.15 1.09 -0.75 4.36 4.90 2f0xA1 GLN 109 HB2 -0.03 0.07 0.06 -0.04 2.15 2.21 2f0xA1 GLN 109 HB3 0.00 -0.02 -0.08 -0.04 2.02 1.88 2f0xA1 GLN 109 HG2 0.01 -0.05 0.10 -0.04 2.40 2.42 2f0xA1 GLN 109 HG3 -0.00 0.06 -0.06 -0.04 2.39 2.35 2f0xA1 GLN 109 HE21 -0.03 -0.05 -0.02 -0.04 6.97 6.83 2f0xA1 GLN 109 HE22 -0.04 0.08 -0.07 -0.04 7.69 7.62 2f0xA1 GLY 110 H 0.02 1.00 0.32 -0.55 8.43 9.22 2f0xA1 GLY 110 HA2 0.02 0.21 0.90 -0.51 4.01 4.63 2f0xA1 GLY 110 HA3 0.04 -0.08 0.44 -0.51 4.01 3.90 2f0xA1 LYS 111 H -0.00 0.10 0.18 -0.55 8.42 8.15 2f0xA1 LYS 111 HA -0.03 0.15 0.47 -0.75 4.32 4.15 2f0xA1 THR 112 H -0.05 -0.05 0.03 -0.55 8.28 7.66 2f0xA1 THR 112 HA -0.21 0.29 0.99 -0.75 4.39 4.70 2f0xA1 THR 112 HB -0.35 0.10 0.16 -0.04 4.32 4.18 2f0xA1 THR 112 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.96 2f0xA1 LEU 113 H -0.09 -0.03 -0.04 -0.55 8.37 7.66 2f0xA1 LEU 113 HA -0.26 0.49 1.10 -0.75 4.35 4.93 2f0xA1 LEU 113 HB2 -0.03 -0.17 0.03 -0.04 1.64 1.44 2f0xA1 LEU 113 HB3 -0.31 0.03 -0.08 -0.04 1.64 1.24 2f0xA1 LEU 113 HG -0.24 0.04 -0.05 -0.04 1.64 1.34 2f0xA1 LEU 113 HD13 0.00 0.04 -0.09 -0.04 0.93 0.84 2f0xA1 LEU 113 HD23 0.11 -0.02 -0.06 -0.04 0.89 0.87 2f0xA1 ALA 114 H -0.43 0.69 0.35 -0.55 8.40 8.46 2f0xA1 ALA 114 HA -0.12 0.13 1.15 -0.75 4.34 4.74 2f0xA1 ALA 114 HB3 -0.13 0.02 -0.04 -0.04 1.41 1.21 2f0xA1 PHE 115 H 0.15 0.83 0.47 -0.55 8.34 9.23 2f0xA1 PHE 115 HA -0.05 0.33 1.25 -0.75 4.62 5.40 2f0xA1 PHE 115 HB2 -0.04 -0.10 0.17 -0.04 3.15 3.13 2f0xA1 PHE 115 HB3 -0.03 0.06 0.09 -0.04 3.06 3.14 2f0xA1 PHE 115 HD2 -0.02 0.13 -0.07 -0.04 7.28 7.28 2f0xA1 PHE 115 HE2 -0.01 -0.02 -0.14 -0.04 7.38 7.17 2f0xA1 PHE 115 HZ -0.00 -0.03 -0.10 -0.04 7.32 7.14 2f0xA1 THR 116 H 0.07 0.77 0.46 -0.55 8.28 9.03 2f0xA1 THR 116 HA -0.06 0.11 1.26 -0.75 4.39 4.95 2f0xA1 THR 116 HB -0.01 0.11 0.06 -0.04 4.32 4.44 2f0xA1 THR 116 HG23 -0.02 0.01 -0.31 -0.04 1.22 0.85 2f0xA1 SER 117 H -0.18 0.61 0.42 -0.55 8.46 8.76 2f0xA1 SER 117 HA -0.00 0.24 1.09 -0.75 4.49 5.06 2f0xA1 SER 117 HB2 -0.08 -0.05 -0.03 -0.04 3.95 3.76 2f0xA1 SER 117 HB3 -0.23 -0.00 0.11 -0.04 3.93 3.77 2f0xA1 VAL 118 H 0.01 0.82 0.40 -0.55 8.24 8.92 2f0xA1 VAL 118 HA 0.07 0.38 1.22 -0.75 4.13 5.05 2f0xA1 VAL 118 HB -0.00 -0.09 0.09 -0.04 2.12 2.08 2f0xA1 VAL 118 HG13 0.02 -0.00 -0.30 -0.04 0.97 0.65 2f0xA1 VAL 118 HG23 0.04 0.01 -0.23 -0.04 0.95 0.73 2f0xA1 ASP 119 H 0.05 0.76 0.38 -0.55 8.40 9.04 2f0xA1 ASP 119 HA 0.00 0.20 1.15 -0.75 4.63 5.23 2f0xA1 ASP 119 HB2 0.02 -0.01 0.18 -0.04 2.71 2.87 2f0xA1 ASP 119 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 2f0xA1 LEU 120 H -0.01 0.58 0.37 -0.55 8.37 8.77 2f0xA1 LEU 120 HA 0.00 0.35 1.05 -0.75 4.35 4.99 2f0xA1 LEU 120 HB2 0.01 -0.16 0.16 -0.04 1.64 1.61 2f0xA1 LEU 120 HB3 0.01 0.01 0.03 -0.04 1.64 1.64 2f0xA1 LEU 120 HG -0.01 -0.02 -0.04 -0.04 1.64 1.53 2f0xA1 LEU 120 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 2f0xA1 LEU 120 HD23 -0.00 -0.01 -0.26 -0.04 0.89 0.58 2f0xA1 THR 121 H 0.00 0.62 0.34 -0.55 8.28 8.70 2f0xA1 THR 121 HA 0.01 0.20 0.94 -0.75 4.39 4.78 2f0xA1 THR 121 HB 0.00 0.03 -0.29 -0.04 4.32 4.02 2f0xA1 THR 121 HG23 0.00 -0.02 -0.36 -0.04 1.22 0.80 2f0xA1 ASN 122 H 0.01 0.69 0.13 -0.55 8.53 8.81 2f0xA1 ASN 122 HA 0.01 0.16 0.68 -0.75 4.76 4.86 2f0xA1 ASN 122 HB2 0.01 0.16 0.12 -0.04 2.88 3.13 2f0xA1 ASN 122 HB3 0.01 -0.17 0.23 -0.04 2.79 2.82 2f0xA1 ASN 122 HD21 0.01 0.01 0.06 -0.04 7.03 7.07 2f0xA1 ASN 122 HD22 0.01 0.12 0.06 -0.04 7.74 7.89 2f0xA1 LYS 123 H 0.01 0.68 0.36 -0.55 8.42 8.91 2f0xA1 LYS 123 HA 0.00 0.08 0.26 -0.75 4.32 3.90 2f0xA1 LYS 123 HB2 0.00 0.02 -0.10 -0.04 1.87 1.76 2f0xA1 LYS 123 HB3 0.00 -0.05 0.07 -0.04 1.79 1.77 2f0xA1 LYS 123 HG2 0.00 0.00 -0.21 -0.04 1.46 1.22 2f0xA1 LYS 123 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 2f0xA1 LYS 123 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 2f0xA1 LYS 123 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.56 2f0xA1 LYS 123 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 2f0xA1 LYS 123 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 2f0xA1 ALA 124 H 0.01 0.03 -0.18 -0.55 8.40 7.70 2f0xA1 ALA 124 HA 0.00 0.13 0.47 -0.75 4.34 4.19 2f0xA1 ALA 124 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 2f0xA1 THR 125 H 0.00 -0.01 -0.03 -0.55 8.28 7.70 2f0xA1 THR 125 HA 0.00 0.19 0.62 -0.75 4.39 4.45 2f0xA1 THR 125 HB 0.00 0.04 0.11 -0.04 4.32 4.43 2f0xA1 THR 125 HG23 0.01 -0.00 0.02 -0.04 1.22 1.20 2f0xA1 GLY 126 H 0.00 0.78 -0.07 -0.55 8.43 8.60 2f0xA1 GLY 126 HA2 0.00 0.04 0.20 -0.51 4.01 3.73 2f0xA1 GLY 126 HA3 -0.00 0.08 0.42 -0.51 4.01 4.00 2f0xA1 LYS 127 H 0.00 -0.12 -0.47 -0.55 8.42 7.28 2f0xA1 LYS 127 HA 0.00 0.09 0.47 -0.75 4.32 4.12 2f0xA1 LEU 128 H 0.00 0.09 0.17 -0.55 8.37 8.08 2f0xA1 LEU 128 HA 0.00 0.11 0.54 -0.75 4.35 4.25 2f0xA1 LEU 128 HB2 0.00 -0.03 0.15 -0.04 1.64 1.72 2f0xA1 LEU 128 HB3 0.00 0.01 0.03 -0.04 1.64 1.65 2f0xA1 LEU 128 HG -0.00 0.01 -0.16 -0.04 1.64 1.44 2f0xA1 LEU 128 HD13 0.00 0.04 0.03 -0.04 0.93 0.96 2f0xA1 LEU 128 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2f0xA1 ILE 129 H 0.01 0.72 0.45 -0.55 8.25 8.88 2f0xA1 ILE 129 HA 0.03 0.26 0.86 -0.75 4.18 4.57 2f0xA1 ILE 129 HB 0.02 -0.04 -0.04 -0.04 1.89 1.78 2f0xA1 ILE 129 HG12 0.02 0.13 -0.22 -0.04 1.49 1.38 2f0xA1 ILE 129 HG13 0.02 -0.04 -0.24 -0.04 1.21 0.90 2f0xA1 ILE 129 HG23 0.06 0.04 -0.16 -0.04 0.93 0.82 2f0xA1 ILE 129 HD13 0.02 -0.05 -0.24 -0.04 0.88 0.57 2f0xA1 ALA 130 H -0.01 0.30 0.40 -0.55 8.40 8.55 2f0xA1 ALA 130 HA -0.06 0.27 0.82 -0.75 4.34 4.62 2f0xA1 ALA 130 HB3 -0.11 -0.01 -0.06 -0.04 1.41 1.19 2f0xA1 GLN 131 H -0.14 0.56 0.39 -0.55 8.47 8.74 2f0xA1 GLN 131 HA -0.04 0.29 1.17 -0.75 4.36 5.02 2f0xA1 GLN 131 HB2 -0.02 -0.01 -0.03 -0.04 2.15 2.05 2f0xA1 GLN 131 HB3 -0.04 -0.06 0.14 -0.04 2.02 2.01 2f0xA1 GLN 131 HG2 -0.02 -0.01 -0.22 -0.04 2.40 2.12 2f0xA1 GLN 131 HG3 0.00 0.09 0.05 -0.04 2.39 2.49 2f0xA1 GLN 131 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.86 2f0xA1 GLN 131 HE22 -0.01 -0.02 -0.09 -0.04 7.69 7.53 2f0xA1 GLY 132 H -0.04 0.85 0.44 -0.55 8.43 9.13 2f0xA1 GLY 132 HA2 -0.08 0.31 1.21 -0.51 4.01 4.95 2f0xA1 GLY 132 HA3 -0.07 -0.02 0.41 -0.51 4.01 3.81 2f0xA1 ARG 133 H -0.02 0.69 0.41 -0.55 8.46 8.99 2f0xA1 ARG 133 HA 0.03 0.19 1.10 -0.75 4.34 4.90 2f0xA1 HIS 134 H 0.13 0.73 0.36 -0.55 8.41 9.08 2f0xA1 HIS 134 HA 0.01 0.31 1.14 -0.75 4.63 5.33 2f0xA1 HIS 134 HB2 -0.00 -0.01 -0.22 -0.04 3.26 2.99 2f0xA1 HIS 134 HB3 -0.01 -0.10 0.01 -0.04 3.20 3.06 2f0xA1 HIS 134 HD2 -0.01 0.39 0.25 -0.04 6.97 7.56 2f0xA1 HIS 134 HE1 -0.00 -0.01 -0.07 -0.04 7.75 7.62 2f0xA1 THR 135 H 0.20 0.65 0.30 -0.55 8.28 8.89 2f0xA1 THR 135 HA -0.17 0.23 1.06 -0.75 4.39 4.75 2f0xA1 THR 135 HB 0.05 -0.14 0.21 -0.04 4.32 4.40 2f0xA1 THR 135 HG23 -0.17 -0.01 -0.13 -0.04 1.22 0.87 2f0xA1 LYS 136 H -0.40 0.75 0.36 -0.55 8.42 8.57 2f0xA1 LYS 136 HA -0.18 0.13 1.15 -0.75 4.32 4.66 2f0xA1 LYS 136 HB2 -0.26 -0.03 -0.09 -0.04 1.87 1.45 2f0xA1 LYS 136 HB3 -0.20 0.07 -0.19 -0.04 1.79 1.43 2f0xA1 LYS 136 HG2 -0.77 -0.04 -0.34 -0.04 1.46 0.26 2f0xA1 LYS 136 HG3 -0.69 -0.06 -0.46 -0.04 1.46 0.21 2f0xA1 LYS 136 HD2 -0.49 -0.03 -0.24 -0.04 1.69 0.90 2f0xA1 LYS 136 HD3 -0.23 0.12 -0.21 -0.04 1.68 1.33 2f0xA1 LYS 136 HE2 -0.12 -0.01 -0.62 -0.04 2.99 2.20 2f0xA1 LYS 136 HE3 -0.14 -0.21 -0.51 -0.04 2.99 2.09 2f0xA1 HIS 137 H -0.01 0.77 0.31 -0.55 8.41 8.94 2f0xA1 HIS 137 HA -0.13 0.29 0.94 -0.75 4.63 4.98 2f0xA1 HIS 137 HB2 -0.07 -0.04 0.06 -0.04 3.26 3.17 2f0xA1 HIS 137 HB3 -0.06 -0.05 0.15 -0.04 3.20 3.19 2f0xA1 HIS 137 HD2 -0.04 -0.10 -0.11 -0.04 6.97 6.68 2f0xA1 HIS 137 HE1 -0.03 -0.09 0.01 -0.04 7.75 7.60 2f0xA1 LEU 138 H -0.53 0.86 0.20 -0.55 8.37 8.35 2f0xA1 LEU 138 HA -0.16 0.16 0.75 -0.75 4.35 4.35 2f0xA1 LEU 138 HB2 -0.19 0.03 -0.08 -0.04 1.64 1.36 2f0xA1 LEU 138 HB3 -0.13 0.02 -0.05 -0.04 1.64 1.44 2f0xA1 LEU 138 HG -0.19 -0.02 -0.55 -0.04 1.64 0.84 2f0xA1 LEU 138 HD13 -0.10 0.01 -0.28 -0.04 0.93 0.52 2f0xA1 LEU 138 HD23 -0.11 0.03 -0.45 -0.04 0.89 0.32