============================================================================= 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 -59.901 -26.345 -81.817 -99.200 -91.000 HIS 43 0.900 -58.840 -24.866 -93.786 -99.200 -91.000 HIS 51 0.900 -61.489 -17.517 -86.451 -99.200 -91.000 TYR 83 0.840 -53.588 -12.759 -86.216 -99.200 -91.000 HIS 97 0.900 -36.805 -21.721 -88.495 -99.200 -91.000 PHE 107 1.000 -37.959 -19.705 -74.323 -99.200 -91.000 HIS 126 0.900 -46.790 -22.577 -78.379 -99.200 -91.000 HIS 129 0.900 -42.917 -25.937 -67.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f0xB1 SER 3 HA -0.00 -0.02 0.08 -0.75 4.49 3.79 2f0xB1 SER 3 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 2f0xB1 SER 3 HB3 -0.00 0.05 0.08 -0.04 3.93 4.02 2f0xB1 THR 5 HA -0.00 -0.03 0.29 -0.75 4.39 3.90 2f0xB1 THR 5 HB -0.00 0.01 -0.03 -0.04 4.32 4.26 2f0xB1 THR 5 HG23 -0.00 -0.00 -0.16 -0.04 1.22 1.01 2f0xB1 GLN 6 H -0.00 0.30 -0.99 -0.55 8.47 7.23 2f0xB1 GLN 6 HA -0.00 0.02 0.34 -0.75 4.36 3.96 2f0xB1 GLN 6 HB2 -0.00 0.03 0.02 -0.04 2.15 2.16 2f0xB1 GLN 6 HB3 -0.00 0.14 0.03 -0.04 2.02 2.15 2f0xB1 GLN 6 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.32 2f0xB1 GLN 6 HG3 -0.00 -0.02 -0.10 -0.04 2.39 2.23 2f0xB1 GLN 6 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.92 2f0xB1 GLN 6 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 2f0xB1 SER 7 H -0.00 0.57 0.27 -0.55 8.46 8.75 2f0xB1 SER 7 HA -0.00 0.03 0.42 -0.75 4.49 4.18 2f0xB1 SER 7 HB2 -0.00 -0.03 -0.02 -0.04 3.95 3.85 2f0xB1 SER 7 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.85 2f0xB1 LEU 8 H -0.00 0.18 -0.21 -0.55 8.37 7.80 2f0xB1 LEU 8 HA -0.00 0.03 0.36 -0.75 4.35 3.99 2f0xB1 LEU 8 HB2 -0.00 -0.00 0.04 -0.04 1.64 1.63 2f0xB1 LEU 8 HB3 -0.00 0.12 0.05 -0.04 1.64 1.76 2f0xB1 LEU 8 HG -0.01 -0.02 -0.14 -0.04 1.64 1.44 2f0xB1 LEU 8 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.81 2f0xB1 LEU 8 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2f0xB1 ARG 9 H -0.00 0.70 -0.13 -0.55 8.46 8.47 2f0xB1 ARG 9 HA -0.00 0.00 0.35 -0.75 4.34 3.93 2f0xB1 ARG 9 HB2 -0.00 0.05 0.06 -0.04 1.90 1.96 2f0xB1 ARG 9 HB3 -0.00 0.09 0.08 -0.04 1.80 1.93 2f0xB1 ARG 9 HG2 -0.00 -0.01 -0.09 -0.04 1.67 1.52 2f0xB1 ARG 9 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.66 2f0xB1 ARG 9 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.12 2f0xB1 ARG 9 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2f0xB1 GLU 10 H -0.00 0.42 -0.49 -0.55 8.60 7.98 2f0xB1 GLU 10 HA -0.00 0.01 0.47 -0.75 4.29 4.02 2f0xB1 VAL 11 H -0.00 0.40 -0.07 -0.55 8.24 8.02 2f0xB1 VAL 11 HA 0.00 -0.04 0.39 -0.75 4.13 3.72 2f0xB1 VAL 11 HB -0.00 0.19 0.17 -0.04 2.12 2.44 2f0xB1 VAL 11 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.77 2f0xB1 VAL 11 HG23 0.00 0.04 0.01 -0.04 0.95 0.96 2f0xB1 ILE 12 H -0.00 0.50 -0.21 -0.55 8.25 7.98 2f0xB1 ILE 12 HA -0.01 0.03 0.38 -0.75 4.18 3.84 2f0xB1 ILE 12 HB -0.01 0.04 0.05 -0.04 1.89 1.94 2f0xB1 ILE 12 HG12 -0.01 -0.03 -0.10 -0.04 1.49 1.31 2f0xB1 ILE 12 HG13 -0.00 0.15 -0.04 -0.04 1.21 1.27 2f0xB1 ILE 12 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.78 2f0xB1 ILE 12 HD13 -0.01 -0.04 -0.17 -0.04 0.88 0.63 2f0xB1 LYS 13 H -0.00 0.26 -0.35 -0.55 8.42 7.77 2f0xB1 LYS 13 HA -0.00 0.05 0.46 -0.75 4.32 4.08 2f0xB1 ALA 14 H -0.00 0.48 -0.21 -0.55 8.40 8.12 2f0xB1 ALA 14 HA -0.00 -0.06 0.22 -0.75 4.34 3.74 2f0xB1 ALA 14 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2f0xB1 THR 16 HA -0.01 -0.10 0.42 -0.75 4.39 3.95 2f0xB1 THR 16 HB -0.01 0.10 -0.02 -0.04 4.32 4.35 2f0xB1 THR 16 HG23 -0.01 -0.05 -0.13 -0.04 1.22 0.99 2f0xB1 LYS 17 H -0.01 0.34 -0.02 -0.55 8.42 8.19 2f0xB1 LYS 17 HA -0.01 0.05 0.61 -0.75 4.32 4.22 2f0xB1 ALA 18 H -0.01 0.42 -0.05 -0.55 8.40 8.23 2f0xB1 ALA 18 HA 0.00 -0.07 0.38 -0.75 4.34 3.90 2f0xB1 ALA 18 HB3 0.00 -0.03 -0.09 -0.04 1.41 1.25 2f0xB1 ARG 19 H 0.01 -0.03 0.20 -0.55 8.46 8.09 2f0xB1 ARG 19 HA 0.00 0.29 0.88 -0.75 4.34 4.76 2f0xB1 ARG 19 HB2 0.01 -0.08 0.11 -0.04 1.90 1.90 2f0xB1 ARG 19 HB3 0.01 -0.04 0.06 -0.04 1.80 1.79 2f0xB1 ARG 19 HG2 0.00 0.02 0.03 -0.04 1.67 1.69 2f0xB1 ARG 19 HG3 0.00 0.16 -0.06 -0.04 1.67 1.72 2f0xB1 ARG 19 HD2 0.01 -0.05 0.02 -0.04 3.22 3.15 2f0xB1 ARG 19 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 2f0xB1 ASN 20 H 0.02 -0.04 0.05 -0.55 8.53 8.02 2f0xB1 ASN 20 HA 0.06 0.15 0.49 -0.75 4.76 4.71 2f0xB1 ASN 20 HB2 0.07 -0.06 0.19 -0.04 2.88 3.05 2f0xB1 ASN 20 HB3 0.04 0.05 0.12 -0.04 2.79 2.97 2f0xB1 ASN 20 HD21 0.03 0.09 -0.02 -0.04 7.03 7.09 2f0xB1 ASN 20 HD22 0.03 0.04 0.03 -0.04 7.74 7.80 2f0xB1 PHE 21 H 0.21 0.15 0.13 -0.55 8.34 8.27 2f0xB1 PHE 21 HA -0.00 0.15 0.32 -0.75 4.62 4.33 2f0xB1 PHE 21 HB2 -0.00 -0.00 0.14 -0.04 3.15 3.24 2f0xB1 PHE 21 HB3 -0.00 0.03 0.00 -0.04 3.06 3.05 2f0xB1 PHE 21 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.21 2f0xB1 PHE 21 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.31 2f0xB1 PHE 21 HZ -0.04 -0.02 -0.04 -0.04 7.32 7.19 2f0xB1 GLU 22 H 0.07 0.00 -0.53 -0.55 8.60 7.60 2f0xB1 GLU 22 HA -0.01 0.08 0.29 -0.75 4.29 3.89 2f0xB1 GLU 22 HB2 0.01 0.00 -0.16 -0.04 2.09 1.91 2f0xB1 GLU 22 HB3 0.01 0.12 -0.03 -0.04 1.99 2.04 2f0xB1 GLU 22 HG2 0.08 -0.14 -0.05 -0.04 2.34 2.19 2f0xB1 GLU 22 HG3 0.04 -0.01 -0.05 -0.04 2.34 2.28 2f0xB1 ARG 23 H -0.06 0.44 -0.61 -0.55 8.46 7.67 2f0xB1 ARG 23 HA -0.04 0.15 0.21 -0.75 4.34 3.91 2f0xB1 ARG 23 HB2 -0.04 0.05 0.01 -0.04 1.90 1.87 2f0xB1 ARG 23 HB3 -0.03 0.18 -0.18 -0.04 1.80 1.73 2f0xB1 ARG 23 HG2 -0.11 -0.03 -0.10 -0.04 1.67 1.39 2f0xB1 ARG 23 HG3 -0.12 -0.09 -0.27 -0.04 1.67 1.16 2f0xB1 ARG 23 HD2 -0.04 -0.10 -0.04 -0.04 3.22 3.00 2f0xB1 ARG 23 HD3 -0.02 0.07 -0.01 -0.04 3.22 3.22 2f0xB1 VAL 24 H -0.27 0.40 -0.41 -0.55 8.24 7.41 2f0xB1 VAL 24 HA -0.13 0.04 0.34 -0.75 4.13 3.63 2f0xB1 VAL 24 HB -0.25 -0.05 0.08 -0.04 2.12 1.85 2f0xB1 VAL 24 HG13 -0.76 0.02 0.05 -0.04 0.97 0.24 2f0xB1 VAL 24 HG23 -0.39 0.04 -0.10 -0.04 0.95 0.46 2f0xB1 LEU 25 H -0.09 0.48 -0.49 -0.55 8.37 7.73 2f0xB1 LEU 25 HA -0.06 0.11 0.79 -0.75 4.35 4.43 2f0xB1 LEU 25 HB2 -0.03 0.16 0.02 -0.04 1.64 1.75 2f0xB1 LEU 25 HB3 -0.04 -0.04 0.12 -0.04 1.64 1.64 2f0xB1 LEU 25 HG -0.06 -0.04 -0.14 -0.04 1.64 1.35 2f0xB1 LEU 25 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 2f0xB1 LEU 25 HD23 -0.06 0.00 -0.24 -0.04 0.89 0.55 2f0xB1 GLY 26 H -0.02 0.41 -0.32 -0.55 8.43 7.96 2f0xB1 GLY 26 HA2 -0.01 0.21 0.41 -0.51 4.01 4.11 2f0xB1 GLY 26 HA3 -0.00 0.04 0.38 -0.51 4.01 3.91 2f0xB1 LYS 27 H 0.06 0.04 -0.25 -0.55 8.42 7.72 2f0xB1 LYS 27 HA 0.03 0.11 0.53 -0.75 4.32 4.23 2f0xB1 LYS 27 HB2 0.18 -0.01 0.00 -0.04 1.87 2.01 2f0xB1 LYS 27 HB3 0.11 0.02 0.12 -0.04 1.79 2.00 2f0xB1 LYS 27 HG2 0.10 -0.02 0.00 -0.04 1.46 1.51 2f0xB1 LYS 27 HG3 0.10 -0.08 0.01 -0.04 1.46 1.45 2f0xB1 LYS 27 HD2 0.03 0.00 0.02 -0.04 1.69 1.71 2f0xB1 LYS 27 HD3 0.02 0.09 -0.09 -0.04 1.68 1.66 2f0xB1 LYS 27 HE2 -0.05 -0.10 -0.00 -0.04 2.99 2.80 2f0xB1 LYS 27 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2f0xB1 ILE 28 H -0.01 0.28 -0.29 -0.55 8.25 7.68 2f0xB1 ILE 28 HA -0.02 0.15 0.53 -0.75 4.18 4.09 2f0xB1 ILE 28 HB -0.03 -0.09 0.06 -0.04 1.89 1.80 2f0xB1 ILE 28 HG12 -0.02 0.44 0.09 -0.04 1.49 1.95 2f0xB1 ILE 28 HG13 -0.02 -0.06 -0.33 -0.04 1.21 0.76 2f0xB1 ILE 28 HG23 -0.06 -0.03 -0.01 -0.04 0.93 0.79 2f0xB1 ILE 28 HD13 -0.02 -0.05 -0.07 -0.04 0.88 0.69 2f0xB1 THR 29 H -0.01 0.54 0.32 -0.55 8.28 8.59 2f0xB1 THR 29 HA -0.01 0.22 0.96 -0.75 4.39 4.80 2f0xB1 THR 29 HB -0.00 0.08 -0.00 -0.04 4.32 4.35 2f0xB1 THR 29 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.22 2f0xB1 LEU 30 H -0.01 0.18 0.13 -0.55 8.37 8.12 2f0xB1 LEU 30 HA -0.01 0.07 0.73 -0.75 4.35 4.39 2f0xB1 LEU 30 HB2 -0.01 0.02 0.00 -0.04 1.64 1.62 2f0xB1 LEU 30 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.67 2f0xB1 LEU 30 HG -0.01 -0.01 -0.40 -0.04 1.64 1.18 2f0xB1 LEU 30 HD13 -0.01 0.04 -0.02 -0.04 0.93 0.90 2f0xB1 LEU 30 HD23 -0.01 -0.03 -0.13 -0.04 0.89 0.69 2f0xB1 VAL 31 H -0.01 0.54 0.50 -0.55 8.24 8.72 2f0xB1 VAL 31 HA -0.01 0.13 0.87 -0.75 4.13 4.37 2f0xB1 VAL 31 HB -0.01 0.19 0.06 -0.04 2.12 2.32 2f0xB1 VAL 31 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 2f0xB1 VAL 31 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 2f0xB1 SER 32 H -0.02 0.45 0.42 -0.55 8.46 8.77 2f0xB1 SER 32 HA -0.01 0.14 0.69 -0.75 4.49 4.56 2f0xB1 SER 32 HB2 -0.01 0.09 -0.11 -0.04 3.95 3.88 2f0xB1 SER 32 HB3 -0.02 -0.07 0.02 -0.04 3.93 3.82 2f0xB1 ALA 33 H -0.01 0.29 0.16 -0.55 8.40 8.29 2f0xB1 ALA 33 HA -0.01 0.17 0.85 -0.75 4.34 4.60 2f0xB1 ALA 33 HB3 -0.01 0.01 0.06 -0.04 1.41 1.44 2f0xB1 ALA 34 H -0.01 0.67 0.33 -0.55 8.40 8.84 2f0xB1 ALA 34 HA 0.00 0.13 0.82 -0.75 4.34 4.54 2f0xB1 ALA 34 HB3 0.00 0.00 0.04 -0.04 1.41 1.42 2f0xB1 PRO 35 HA 0.01 0.46 0.63 -0.51 4.44 5.03 2f0xB1 PRO 35 HB2 0.02 -0.02 0.18 -0.04 2.28 2.41 2f0xB1 PRO 35 HB3 0.01 -0.02 0.15 -0.04 2.02 2.12 2f0xB1 PRO 35 HG2 0.01 -0.02 0.12 -0.04 2.03 2.11 2f0xB1 PRO 35 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 2f0xB1 PRO 35 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 2f0xB1 PRO 35 HD3 0.01 0.11 0.25 -0.04 3.65 3.98 2f0xB1 GLY 36 H 0.01 0.46 0.14 -0.55 8.43 8.49 2f0xB1 GLY 36 HA2 0.02 0.25 0.30 -0.51 4.01 4.06 2f0xB1 GLY 36 HA3 0.04 -0.07 0.37 -0.51 4.01 3.84 2f0xB1 LYS 37 H 0.00 0.48 -0.27 -0.55 8.42 8.07 2f0xB1 LYS 37 HA -0.07 0.40 0.85 -0.75 4.32 4.75 2f0xB1 LYS 37 HB2 0.04 0.07 -0.15 -0.04 1.87 1.79 2f0xB1 LYS 37 HB3 -0.00 -0.11 -0.04 -0.04 1.79 1.60 2f0xB1 LYS 37 HG2 -0.12 -0.08 -0.30 -0.04 1.46 0.91 2f0xB1 LYS 37 HG3 -0.40 0.13 0.01 -0.04 1.46 1.16 2f0xB1 LYS 37 HD2 0.15 0.00 -0.05 -0.04 1.69 1.75 2f0xB1 LYS 37 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.52 2f0xB1 LYS 37 HE2 -0.06 -0.03 -0.13 -0.04 2.99 2.73 2f0xB1 LYS 37 HE3 -0.21 0.02 -0.11 -0.04 2.99 2.65 2f0xB1 VAL 38 H -0.08 0.44 0.31 -0.55 8.24 8.36 2f0xB1 VAL 38 HA -0.04 0.18 1.11 -0.75 4.13 4.63 2f0xB1 VAL 38 HB -0.03 0.12 0.20 -0.04 2.12 2.37 2f0xB1 VAL 38 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.84 2f0xB1 VAL 38 HG23 -0.01 -0.02 -0.03 -0.04 0.95 0.84 2f0xB1 ILE 39 H -0.03 0.51 0.30 -0.55 8.25 8.49 2f0xB1 ILE 39 HA -0.05 0.37 1.28 -0.75 4.18 5.02 2f0xB1 ILE 39 HB -0.03 -0.12 0.18 -0.04 1.89 1.89 2f0xB1 ILE 39 HG12 -0.07 0.03 -0.11 -0.04 1.49 1.30 2f0xB1 ILE 39 HG13 -0.06 -0.04 -0.31 -0.04 1.21 0.76 2f0xB1 ILE 39 HG23 -0.02 0.00 -0.12 -0.04 0.93 0.75 2f0xB1 ILE 39 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.72 2f0xB1 CYS 40 H -0.03 0.72 0.41 -0.55 8.50 9.06 2f0xB1 CYS 40 HA -0.02 0.14 1.15 -0.75 4.58 5.09 2f0xB1 CYS 40 HB2 -0.03 -0.02 0.09 -0.04 2.97 2.97 2f0xB1 CYS 40 HB3 -0.02 0.03 0.12 -0.04 2.97 3.05 2f0xB1 GLU 41 H -0.02 0.58 0.32 -0.55 8.60 8.93 2f0xB1 GLU 41 HA -0.02 0.27 0.88 -0.75 4.29 4.68 2f0xB1 GLU 41 HB2 -0.01 -0.03 -0.19 -0.04 2.09 1.82 2f0xB1 GLU 41 HB3 -0.01 0.01 0.10 -0.04 1.99 2.06 2f0xB1 GLU 41 HG2 -0.00 -0.00 0.09 -0.04 2.34 2.39 2f0xB1 GLU 41 HG3 -0.01 0.02 0.08 -0.04 2.34 2.40 2f0xB1 LYS 43 HA 0.03 -0.02 0.30 -0.75 4.32 3.88 2f0xB1 LYS 43 HB2 0.03 -0.01 0.02 -0.04 1.87 1.87 2f0xB1 LYS 43 HB3 0.05 -0.03 -0.01 -0.04 1.79 1.77 2f0xB1 LYS 43 HG2 0.04 0.03 -0.26 -0.04 1.46 1.23 2f0xB1 LYS 43 HG3 0.02 -0.02 -0.17 -0.04 1.46 1.25 2f0xB1 LYS 43 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2f0xB1 LYS 43 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.53 2f0xB1 LYS 43 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2f0xB1 LYS 43 HE3 0.01 0.06 -0.02 -0.04 2.99 3.00 2f0xB1 VAL 44 H 0.05 0.53 0.15 -0.55 8.24 8.43 2f0xB1 VAL 44 HA 0.28 0.05 0.47 -0.75 4.13 4.18 2f0xB1 VAL 44 HB 0.06 -0.09 0.13 -0.04 2.12 2.18 2f0xB1 VAL 44 HG13 0.10 -0.01 -0.28 -0.04 0.97 0.74 2f0xB1 VAL 44 HG23 0.04 0.03 -0.05 -0.04 0.95 0.93 2f0xB1 GLU 45 H 0.30 0.16 0.21 -0.55 8.60 8.73 2f0xB1 GLU 45 HA -0.02 0.17 0.82 -0.75 4.29 4.52 2f0xB1 GLU 45 HB2 -0.45 -0.05 0.04 -0.04 2.09 1.59 2f0xB1 GLU 45 HB3 -0.13 -0.10 0.17 -0.04 1.99 1.89 2f0xB1 GLU 45 HG2 0.05 0.33 -0.17 -0.04 2.34 2.51 2f0xB1 GLU 45 HG3 -0.08 0.03 -0.01 -0.04 2.34 2.24 2f0xB1 GLU 46 H -0.07 0.21 0.16 -0.55 8.60 8.35 2f0xB1 GLU 46 HA -0.02 0.10 0.41 -0.75 4.29 4.02 2f0xB1 GLU 46 HB2 -0.03 0.02 0.16 -0.04 2.09 2.20 2f0xB1 GLU 46 HB3 -0.05 0.00 0.12 -0.04 1.99 2.02 2f0xB1 GLU 46 HG2 -0.02 0.02 0.00 -0.04 2.34 2.30 2f0xB1 GLU 46 HG3 -0.02 0.03 -0.10 -0.04 2.34 2.21 2f0xB1 GLU 47 H -0.17 0.09 -0.10 -0.55 8.60 7.87 2f0xB1 GLU 47 HA -0.07 0.08 0.34 -0.75 4.29 3.89 2f0xB1 GLU 47 HB2 -0.12 0.07 0.11 -0.04 2.09 2.11 2f0xB1 GLU 47 HB3 -0.14 -0.03 0.10 -0.04 1.99 1.88 2f0xB1 GLU 47 HG2 -0.53 -0.14 -0.03 -0.04 2.34 1.60 2f0xB1 GLU 47 HG3 -0.83 0.08 -0.31 -0.04 2.34 1.24 2f0xB1 HIS 48 H -0.10 0.28 -0.86 -0.55 8.41 7.18 2f0xB1 HIS 48 HA -0.01 0.19 0.84 -0.75 4.63 4.90 2f0xB1 HIS 48 HB2 0.01 0.06 0.07 -0.04 3.26 3.36 2f0xB1 HIS 48 HB3 0.02 -0.07 0.11 -0.04 3.20 3.22 2f0xB1 HIS 48 HD2 -0.04 0.12 -0.18 -0.04 6.97 6.83 2f0xB1 HIS 48 HE1 -0.01 0.19 0.02 -0.04 7.75 7.90 2f0xB1 THR 49 H 0.05 0.58 -0.03 -0.55 8.28 8.33 2f0xB1 THR 49 HA 0.10 0.18 0.71 -0.75 4.39 4.64 2f0xB1 THR 49 HB 0.04 -0.20 -0.05 -0.04 4.32 4.08 2f0xB1 THR 49 HG23 0.04 0.04 -0.22 -0.04 1.22 1.04 2f0xB1 ASN 50 H 0.06 0.33 0.19 -0.55 8.53 8.57 2f0xB1 ASN 50 HA 0.22 0.21 0.74 -0.75 4.76 5.18 2f0xB1 ASN 50 HB2 -0.10 -0.10 0.19 -0.04 2.88 2.84 2f0xB1 ASN 50 HB3 -0.15 -0.04 0.09 -0.04 2.79 2.65 2f0xB1 ASN 50 HD21 -0.06 -0.01 -0.15 -0.04 7.03 6.78 2f0xB1 ASN 50 HD22 -0.14 -0.04 -0.08 -0.04 7.74 7.43 2f0xB1 ALA 51 H 0.02 0.14 0.15 -0.55 8.40 8.17 2f0xB1 ALA 51 HA 0.02 0.12 0.35 -0.75 4.34 4.07 2f0xB1 ALA 51 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2f0xB1 ILE 52 H -0.01 -0.02 -0.28 -0.55 8.25 7.39 2f0xB1 ILE 52 HA -0.00 0.26 0.77 -0.75 4.18 4.46 2f0xB1 ILE 52 HB -0.01 0.05 0.14 -0.04 1.89 2.03 2f0xB1 ILE 52 HG12 -0.04 -0.09 -0.00 -0.04 1.49 1.32 2f0xB1 ILE 52 HG13 -0.02 -0.09 -0.18 -0.04 1.21 0.88 2f0xB1 ILE 52 HG23 -0.02 0.00 -0.03 -0.04 0.93 0.84 2f0xB1 ILE 52 HD13 -0.03 0.02 -0.03 -0.04 0.88 0.80 2f0xB1 GLY 53 H 0.01 0.52 -0.24 -0.55 8.43 8.18 2f0xB1 GLY 53 HA2 0.02 0.05 0.30 -0.51 4.01 3.86 2f0xB1 GLY 53 HA3 0.01 0.16 0.64 -0.51 4.01 4.31 2f0xB1 THR 54 H 0.01 -0.03 -0.13 -0.55 8.28 7.58 2f0xB1 THR 54 HA 0.03 0.27 0.97 -0.75 4.39 4.90 2f0xB1 THR 54 HB 0.02 -0.03 0.03 -0.04 4.32 4.30 2f0xB1 THR 54 HG23 0.00 0.01 -0.24 -0.04 1.22 0.96 2f0xB1 LEU 55 H 0.04 0.53 0.23 -0.55 8.37 8.63 2f0xB1 LEU 55 HA 0.09 0.18 0.37 -0.75 4.35 4.23 2f0xB1 LEU 55 HB2 0.05 0.06 0.12 -0.04 1.64 1.83 2f0xB1 LEU 55 HB3 0.06 -0.08 0.12 -0.04 1.64 1.70 2f0xB1 LEU 55 HG 0.09 -0.04 -0.32 -0.04 1.64 1.33 2f0xB1 LEU 55 HD13 0.03 0.03 -0.03 -0.04 0.93 0.93 2f0xB1 LEU 55 HD23 0.04 0.01 -0.11 -0.04 0.89 0.78 2f0xB1 HIS 56 H 0.17 0.65 0.33 -0.55 8.41 9.02 2f0xB1 HIS 56 HA 0.00 -0.01 0.52 -0.75 4.63 4.39 2f0xB1 HIS 56 HB2 0.03 0.18 -0.23 -0.04 3.26 3.20 2f0xB1 HIS 56 HB3 0.05 0.01 0.11 -0.04 3.20 3.31 2f0xB1 HIS 56 HD2 0.02 0.09 0.03 -0.04 6.97 7.06 2f0xB1 HIS 56 HE1 0.02 0.07 0.01 -0.04 7.75 7.81 2f0xB1 GLY 57 H -0.25 0.19 0.20 -0.55 8.43 8.02 2f0xB1 GLY 57 HA2 0.22 0.12 0.29 -0.51 4.01 4.13 2f0xB1 GLY 57 HA3 -0.18 0.09 0.32 -0.51 4.01 3.73 2f0xB1 GLY 58 H 0.86 0.05 -0.36 -0.55 8.43 8.44 2f0xB1 GLY 58 HA2 0.19 0.11 0.44 -0.51 4.01 4.24 2f0xB1 GLY 58 HA3 0.24 0.07 0.23 -0.51 4.01 4.05 2f0xB1 LEU 59 H 0.22 0.30 -0.19 -0.55 8.37 8.16 2f0xB1 LEU 59 HA 0.06 0.08 0.46 -0.75 4.35 4.20 2f0xB1 LEU 59 HB2 0.02 0.01 0.08 -0.04 1.64 1.72 2f0xB1 LEU 59 HB3 0.09 0.12 0.13 -0.04 1.64 1.94 2f0xB1 LEU 59 HG -0.05 -0.03 -0.23 -0.04 1.64 1.29 2f0xB1 LEU 59 HD13 -0.06 0.00 -0.02 -0.04 0.93 0.80 2f0xB1 LEU 59 HD23 -0.08 0.03 0.04 -0.04 0.89 0.84 2f0xB1 THR 60 H 0.15 0.40 -0.20 -0.55 8.28 8.09 2f0xB1 THR 60 HA 0.04 0.06 0.29 -0.75 4.39 4.02 2f0xB1 THR 60 HB 0.27 0.09 0.04 -0.04 4.32 4.68 2f0xB1 THR 60 HG23 -0.03 0.00 -0.24 -0.04 1.22 0.91 2f0xB1 ALA 61 H 0.14 0.46 -0.34 -0.55 8.40 8.11 2f0xB1 ALA 61 HA 0.01 0.03 0.26 -0.75 4.34 3.88 2f0xB1 ALA 61 HB3 0.08 0.05 0.06 -0.04 1.41 1.56 2f0xB1 THR 62 H 0.08 0.34 -0.35 -0.55 8.28 7.80 2f0xB1 THR 62 HA 0.06 -0.01 0.39 -0.75 4.39 4.08 2f0xB1 THR 62 HB 0.06 0.12 0.12 -0.04 4.32 4.59 2f0xB1 THR 62 HG23 0.08 -0.01 -0.12 -0.04 1.22 1.13 2f0xB1 LEU 63 H 0.01 0.60 -0.23 -0.55 8.37 8.20 2f0xB1 LEU 63 HA -0.02 0.01 0.35 -0.75 4.35 3.93 2f0xB1 LEU 63 HB2 -0.02 0.12 0.05 -0.04 1.64 1.76 2f0xB1 LEU 63 HB3 -0.03 -0.05 -0.09 -0.04 1.64 1.43 2f0xB1 LEU 63 HG -0.04 0.14 -0.05 -0.04 1.64 1.65 2f0xB1 LEU 63 HD13 -0.05 -0.03 -0.15 -0.04 0.93 0.66 2f0xB1 LEU 63 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 2f0xB1 VAL 64 H -0.03 0.48 -0.32 -0.55 8.24 7.82 2f0xB1 VAL 64 HA -0.05 0.01 0.29 -0.75 4.13 3.63 2f0xB1 VAL 64 HB -0.10 0.12 0.07 -0.04 2.12 2.17 2f0xB1 VAL 64 HG13 -0.10 -0.01 -0.22 -0.04 0.97 0.60 2f0xB1 VAL 64 HG23 -0.06 0.07 -0.11 -0.04 0.95 0.81 2f0xB1 ASP 65 H -0.10 0.56 -0.16 -0.55 8.40 8.14 2f0xB1 ASP 65 HA -0.41 0.01 0.29 -0.75 4.63 3.76 2f0xB1 ASP 65 HB2 -0.13 0.06 0.07 -0.04 2.71 2.67 2f0xB1 ASP 65 HB3 -0.02 0.07 0.14 -0.04 2.70 2.85 2f0xB1 ASN 66 H -0.01 0.58 -0.08 -0.55 8.53 8.48 2f0xB1 ASN 66 HA 0.03 0.04 0.43 -0.75 4.76 4.50 2f0xB1 ASN 66 HB2 0.00 0.07 0.07 -0.04 2.88 2.98 2f0xB1 ASN 66 HB3 0.01 0.01 -0.08 -0.04 2.79 2.69 2f0xB1 ASN 66 HD21 0.06 -0.07 -0.07 -0.04 7.03 6.91 2f0xB1 ASN 66 HD22 0.04 0.02 -0.04 -0.04 7.74 7.71 2f0xB1 ILE 67 H -0.01 0.47 -0.12 -0.55 8.25 8.04 2f0xB1 ILE 67 HA -0.00 0.05 0.38 -0.75 4.18 3.85 2f0xB1 ILE 67 HB -0.02 0.15 -0.01 -0.04 1.89 1.97 2f0xB1 ILE 67 HG12 -0.02 -0.02 -0.06 -0.04 1.49 1.36 2f0xB1 ILE 67 HG13 -0.02 -0.03 0.03 -0.04 1.21 1.15 2f0xB1 ILE 67 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.76 2f0xB1 ILE 67 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 2f0xB1 SER 68 H 0.01 0.29 -0.58 -0.55 8.46 7.64 2f0xB1 SER 68 HA 0.04 -0.04 0.36 -0.75 4.49 4.10 2f0xB1 SER 68 HB2 0.06 -0.07 -0.03 -0.04 3.95 3.87 2f0xB1 SER 68 HB3 0.09 0.23 0.11 -0.04 3.93 4.32 2f0xB1 THR 69 H 0.07 0.38 -0.22 -0.55 8.28 7.96 2f0xB1 THR 69 HA 0.04 0.05 0.20 -0.75 4.39 3.93 2f0xB1 THR 69 HB 0.04 0.19 0.16 -0.04 4.32 4.67 2f0xB1 THR 69 HG23 0.02 -0.02 0.06 -0.04 1.22 1.24 2f0xB1 ALA 71 HA -0.00 -0.13 0.15 -0.75 4.34 3.61 2f0xB1 ALA 71 HB3 0.01 0.03 -0.18 -0.04 1.41 1.22 2f0xB1 LEU 72 H 0.02 0.54 -1.54 -0.55 8.37 6.84 2f0xB1 LEU 72 HA 0.01 -0.09 0.35 -0.75 4.35 3.87 2f0xB1 LEU 72 HB2 0.01 0.12 0.06 -0.04 1.64 1.80 2f0xB1 LEU 72 HB3 -0.00 0.13 -0.10 -0.04 1.64 1.62 2f0xB1 LEU 72 HG -0.03 -0.01 -0.10 -0.04 1.64 1.45 2f0xB1 LEU 72 HD13 0.00 -0.05 -0.13 -0.04 0.93 0.71 2f0xB1 LEU 72 HD23 -0.02 0.05 -0.20 -0.04 0.89 0.68 2f0xB1 LEU 73 H 0.01 0.63 0.26 -0.55 8.37 8.71 2f0xB1 LEU 73 HA -0.00 0.09 0.25 -0.75 4.35 3.93 2f0xB1 LEU 73 HB2 0.00 0.00 -0.09 -0.04 1.64 1.52 2f0xB1 LEU 73 HB3 0.00 -0.06 -0.08 -0.04 1.64 1.46 2f0xB1 LEU 73 HG 0.00 0.20 -0.01 -0.04 1.64 1.80 2f0xB1 LEU 73 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2f0xB1 LEU 73 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 2f0xB1 CYS 74 H 0.00 0.18 -0.50 -0.55 8.50 7.64 2f0xB1 CYS 74 HA 0.00 0.09 0.40 -0.75 4.58 4.32 2f0xB1 CYS 74 HB2 0.00 0.08 0.09 -0.04 2.97 3.09 2f0xB1 CYS 74 HB3 0.00 -0.02 0.05 -0.04 2.97 2.96 2f0xB1 THR 75 H 0.00 0.36 -0.97 -0.55 8.28 7.12 2f0xB1 THR 75 HA 0.01 0.09 0.92 -0.75 4.39 4.66 2f0xB1 THR 75 HB 0.01 0.20 0.09 -0.04 4.32 4.57 2f0xB1 THR 75 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 2f0xB1 GLU 76 H 0.01 0.12 0.14 -0.55 8.60 8.32 2f0xB1 GLU 76 HA 0.00 0.09 0.36 -0.75 4.29 3.99 2f0xB1 GLU 76 HB2 0.00 -0.06 0.12 -0.04 2.09 2.11 2f0xB1 GLU 76 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 2f0xB1 GLU 76 HG2 0.01 0.04 0.08 -0.04 2.34 2.43 2f0xB1 GLU 76 HG3 0.01 -0.03 0.17 -0.04 2.34 2.45 2f0xB1 ARG 77 H -0.00 0.04 -0.09 -0.55 8.46 7.85 2f0xB1 ARG 77 HA -0.01 0.09 0.43 -0.75 4.34 4.10 2f0xB1 ARG 77 HB2 -0.01 -0.01 0.06 -0.04 1.90 1.90 2f0xB1 ARG 77 HB3 -0.01 0.00 0.02 -0.04 1.80 1.77 2f0xB1 ARG 77 HG2 -0.02 -0.10 -0.17 -0.04 1.67 1.34 2f0xB1 ARG 77 HG3 -0.02 0.02 0.06 -0.04 1.67 1.69 2f0xB1 ARG 77 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.14 2f0xB1 ARG 77 HD3 -0.03 0.03 -0.07 -0.04 3.22 3.11 2f0xB1 GLY 78 H -0.01 0.02 -0.49 -0.55 8.43 7.40 2f0xB1 GLY 78 HA2 -0.00 0.17 0.34 -0.51 4.01 4.01 2f0xB1 GLY 78 HA3 -0.01 0.05 0.29 -0.51 4.01 3.83 2f0xB1 ALA 79 H -0.02 -0.07 -0.59 -0.55 8.40 7.17 2f0xB1 ALA 79 HA -0.02 0.13 0.51 -0.75 4.34 4.20 2f0xB1 ALA 79 HB3 -0.04 -0.03 -0.05 -0.04 1.41 1.25 2f0xB1 PRO 80 HA -0.01 0.14 0.46 -0.51 4.44 4.52 2f0xB1 PRO 80 HB2 0.00 0.07 0.02 -0.04 2.28 2.33 2f0xB1 PRO 80 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2f0xB1 PRO 80 HG2 -0.01 -0.14 0.15 -0.04 2.03 1.98 2f0xB1 PRO 80 HG3 -0.01 0.02 0.09 -0.04 2.03 2.10 2f0xB1 PRO 80 HD2 -0.02 -0.00 0.24 -0.04 3.68 3.86 2f0xB1 PRO 80 HD3 -0.01 0.29 0.24 -0.04 3.65 4.13 2f0xB1 GLY 81 H -0.03 0.01 -0.04 -0.55 8.43 7.82 2f0xB1 GLY 81 HA2 -0.06 0.03 0.34 -0.51 4.01 3.81 2f0xB1 GLY 81 HA3 -0.06 0.08 0.18 -0.51 4.01 3.70 2f0xB1 VAL 82 H -0.02 0.69 0.32 -0.55 8.24 8.68 2f0xB1 VAL 82 HA 0.01 0.15 0.93 -0.75 4.13 4.47 2f0xB1 VAL 82 HB 0.06 -0.01 0.15 -0.04 2.12 2.27 2f0xB1 VAL 82 HG13 0.02 0.05 0.01 -0.04 0.97 1.00 2f0xB1 VAL 82 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.84 2f0xB1 SER 83 H 0.03 0.11 0.13 -0.55 8.46 8.18 2f0xB1 SER 83 HA -0.17 0.11 0.46 -0.75 4.49 4.13 2f0xB1 SER 83 HB2 0.08 -0.04 0.08 -0.04 3.95 4.03 2f0xB1 SER 83 HB3 0.19 0.02 -0.04 -0.04 3.93 4.06 2f0xB1 VAL 84 H -0.09 0.51 0.43 -0.55 8.24 8.53 2f0xB1 VAL 84 HA -0.02 0.14 0.92 -0.75 4.13 4.41 2f0xB1 VAL 84 HB -0.06 0.02 0.08 -0.04 2.12 2.12 2f0xB1 VAL 84 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.77 2f0xB1 VAL 84 HG23 -0.06 0.01 -0.15 -0.04 0.95 0.71 2f0xB1 ASP 85 H -0.00 0.36 0.29 -0.55 8.40 8.50 2f0xB1 ASP 85 HA 0.05 0.24 0.75 -0.75 4.63 4.91 2f0xB1 ASP 85 HB2 0.06 -0.05 0.09 -0.04 2.71 2.77 2f0xB1 ASP 85 HB3 0.06 0.08 0.10 -0.04 2.70 2.90 2f0xB1 ASN 87 HA 0.02 -0.09 0.32 -0.75 4.76 4.25 2f0xB1 ASN 87 HB2 0.01 0.00 0.01 -0.04 2.88 2.86 2f0xB1 ASN 87 HB3 0.03 0.00 0.09 -0.04 2.79 2.87 2f0xB1 ASN 87 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.98 2f0xB1 ASN 87 HD22 0.04 -0.02 -0.04 -0.04 7.74 7.68 2f0xB1 ILE 88 H -0.01 0.16 0.15 -0.55 8.25 8.00 2f0xB1 ILE 88 HA -0.14 0.36 1.01 -0.75 4.18 4.65 2f0xB1 ILE 88 HB -0.11 -0.08 0.04 -0.04 1.89 1.71 2f0xB1 ILE 88 HG12 -0.11 0.03 -0.09 -0.04 1.49 1.28 2f0xB1 ILE 88 HG13 -0.05 0.03 -0.75 -0.04 1.21 0.41 2f0xB1 ILE 88 HG23 -0.70 -0.02 -0.29 -0.04 0.93 -0.12 2f0xB1 ILE 88 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.70 2f0xB1 THR 89 H -0.18 0.63 0.31 -0.55 8.28 8.50 2f0xB1 THR 89 HA -0.05 0.12 0.94 -0.75 4.39 4.65 2f0xB1 THR 89 HB -0.06 -0.00 0.21 -0.04 4.32 4.42 2f0xB1 THR 89 HG23 0.00 0.00 -0.07 -0.04 1.22 1.11 2f0xB1 TYR 90 H 0.15 0.18 0.10 -0.55 8.29 8.17 2f0xB1 TYR 90 HA 0.00 0.29 0.76 -0.75 4.56 4.86 2f0xB1 TYR 90 HB2 -0.00 -0.05 0.09 -0.04 3.06 3.06 2f0xB1 TYR 90 HB3 -0.00 0.10 -0.03 -0.04 2.98 3.00 2f0xB1 TYR 90 HD2 -0.00 0.06 -0.03 -0.04 7.15 7.15 2f0xB1 TYR 90 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2f0xB1 SER 92 HA 0.03 -0.10 0.33 -0.75 4.49 4.00 2f0xB1 SER 92 HB2 0.02 -0.04 0.06 -0.04 3.95 3.95 2f0xB1 SER 92 HB3 0.02 -0.07 0.12 -0.04 3.93 3.97 2f0xB1 PRO 93 HA 0.04 0.06 0.45 -0.51 4.44 4.47 2f0xB1 PRO 93 HB2 0.01 -0.02 -0.08 -0.04 2.28 2.16 2f0xB1 PRO 93 HB3 0.01 -0.04 0.02 -0.04 2.02 1.97 2f0xB1 PRO 93 HG2 0.01 0.01 0.04 -0.04 2.03 2.04 2f0xB1 PRO 93 HG3 0.01 0.04 0.01 -0.04 2.03 2.05 2f0xB1 PRO 93 HD2 0.02 0.06 0.16 -0.04 3.68 3.88 2f0xB1 PRO 93 HD3 0.02 0.14 0.19 -0.04 3.65 3.96 2f0xB1 ALA 94 H 0.03 0.12 0.14 -0.55 8.40 8.14 2f0xB1 ALA 94 HA 0.02 0.16 0.79 -0.75 4.34 4.56 2f0xB1 ALA 94 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 2f0xB1 LYS 95 H 0.02 0.16 0.02 -0.55 8.42 8.07 2f0xB1 LYS 95 HA 0.02 0.09 0.60 -0.75 4.32 4.28 2f0xB1 LEU 96 H 0.02 0.23 0.21 -0.55 8.37 8.28 2f0xB1 LEU 96 HA 0.03 0.02 0.27 -0.75 4.35 3.92 2f0xB1 LEU 96 HB2 0.02 0.13 0.19 -0.04 1.64 1.93 2f0xB1 LEU 96 HB3 0.01 -0.02 -0.00 -0.04 1.64 1.59 2f0xB1 LEU 96 HG 0.01 0.00 -0.14 -0.04 1.64 1.47 2f0xB1 LEU 96 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2f0xB1 LEU 96 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2f0xB1 GLY 97 H 0.03 0.64 0.24 -0.55 8.43 8.79 2f0xB1 GLY 97 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 2f0xB1 GLY 97 HA3 0.01 0.04 0.47 -0.51 4.01 4.02 2f0xB1 GLU 98 H 0.03 0.43 -0.28 -0.55 8.60 8.23 2f0xB1 GLU 98 HA 0.02 0.05 0.61 -0.75 4.29 4.21 2f0xB1 GLU 98 HB2 0.02 0.06 0.03 -0.04 2.09 2.16 2f0xB1 GLU 98 HB3 0.02 -0.03 -0.00 -0.04 1.99 1.94 2f0xB1 GLU 98 HG2 0.01 0.06 -0.10 -0.04 2.34 2.26 2f0xB1 GLU 98 HG3 0.01 -0.03 0.08 -0.04 2.34 2.36 2f0xB1 ASP 99 H 0.01 0.10 0.23 -0.55 8.40 8.19 2f0xB1 ASP 99 HA 0.01 0.20 0.88 -0.75 4.63 4.96 2f0xB1 ASP 99 HB2 0.01 -0.14 0.22 -0.04 2.71 2.76 2f0xB1 ASP 99 HB3 0.01 0.08 0.05 -0.04 2.70 2.80 2f0xB1 ILE 100 H 0.00 0.28 0.26 -0.55 8.25 8.24 2f0xB1 ILE 100 HA 0.00 0.21 1.20 -0.75 4.18 4.84 2f0xB1 ILE 100 HB -0.01 0.05 -0.00 -0.04 1.89 1.90 2f0xB1 ILE 100 HG12 -0.02 0.02 0.05 -0.04 1.49 1.50 2f0xB1 ILE 100 HG13 -0.02 -0.01 -0.24 -0.04 1.21 0.90 2f0xB1 ILE 100 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.67 2f0xB1 ILE 100 HD13 -0.04 0.00 -0.16 -0.04 0.88 0.65 2f0xB1 VAL 101 H -0.00 0.59 0.36 -0.55 8.24 8.63 2f0xB1 VAL 101 HA -0.01 0.26 1.01 -0.75 4.13 4.63 2f0xB1 VAL 101 HB -0.00 -0.08 0.05 -0.04 2.12 2.05 2f0xB1 VAL 101 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 2f0xB1 VAL 101 HG23 -0.00 -0.01 -0.13 -0.04 0.95 0.77 2f0xB1 ILE 102 H -0.02 0.79 0.27 -0.55 8.25 8.74 2f0xB1 ILE 102 HA -0.02 0.30 1.10 -0.75 4.18 4.80 2f0xB1 ILE 102 HB -0.03 -0.08 0.10 -0.04 1.89 1.85 2f0xB1 ILE 102 HG12 -0.03 0.00 -0.28 -0.04 1.49 1.15 2f0xB1 ILE 102 HG13 -0.03 -0.04 -0.40 -0.04 1.21 0.70 2f0xB1 ILE 102 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.66 2f0xB1 ILE 102 HD13 -0.04 0.00 -0.16 -0.04 0.88 0.64 2f0xB1 THR 103 H -0.03 0.60 0.31 -0.55 8.28 8.61 2f0xB1 THR 103 HA -0.08 0.32 1.22 -0.75 4.39 5.09 2f0xB1 THR 103 HB -0.04 -0.06 0.19 -0.04 4.32 4.37 2f0xB1 THR 103 HG23 -0.22 0.00 -0.16 -0.04 1.22 0.80 2f0xB1 ALA 104 H -0.11 0.78 0.41 -0.55 8.40 8.93 2f0xB1 ALA 104 HA -0.03 0.23 1.12 -0.75 4.34 4.90 2f0xB1 ALA 104 HB3 -0.02 -0.02 -0.03 -0.04 1.41 1.29 2f0xB1 HIS 105 H 0.09 0.60 0.41 -0.55 8.41 8.96 2f0xB1 HIS 105 HA 0.02 0.32 1.11 -0.75 4.63 5.32 2f0xB1 HIS 105 HB2 0.02 -0.04 0.18 -0.04 3.26 3.38 2f0xB1 HIS 105 HB3 0.02 0.05 -0.09 -0.04 3.20 3.13 2f0xB1 HIS 105 HD2 0.01 0.00 -0.09 -0.04 6.97 6.85 2f0xB1 HIS 105 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.63 2f0xB1 VAL 106 H 0.11 0.66 0.29 -0.55 8.24 8.75 2f0xB1 VAL 106 HA 0.08 0.09 0.73 -0.75 4.13 4.28 2f0xB1 VAL 106 HB 0.06 0.03 0.22 -0.04 2.12 2.39 2f0xB1 VAL 106 HG13 0.05 -0.04 -0.15 -0.04 0.97 0.79 2f0xB1 VAL 106 HG23 0.04 0.02 -0.21 -0.04 0.95 0.75 2f0xB1 LEU 107 H 0.12 0.71 0.44 -0.55 8.37 9.09 2f0xB1 LEU 107 HA 0.04 0.10 0.62 -0.75 4.35 4.35 2f0xB1 LEU 107 HB2 0.11 -0.02 -0.02 -0.04 1.64 1.66 2f0xB1 LEU 107 HB3 0.02 -0.06 0.01 -0.04 1.64 1.57 2f0xB1 LEU 107 HG 0.10 0.06 -0.08 -0.04 1.64 1.68 2f0xB1 LEU 107 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.76 2f0xB1 LEU 107 HD23 0.02 0.00 -0.13 -0.04 0.89 0.73 2f0xB1 LYS 108 H 0.15 0.41 0.24 -0.55 8.42 8.66 2f0xB1 LYS 108 HA 0.08 0.09 0.38 -0.75 4.32 4.12 2f0xB1 LYS 108 HB2 0.06 0.12 0.18 -0.04 1.87 2.19 2f0xB1 LYS 108 HB3 0.10 -0.07 -0.27 -0.04 1.79 1.52 2f0xB1 LYS 108 HG2 0.37 -0.06 -0.28 -0.04 1.46 1.44 2f0xB1 LYS 108 HG3 0.15 0.00 -0.15 -0.04 1.46 1.42 2f0xB1 LYS 108 HD2 0.05 0.04 -0.01 -0.04 1.69 1.73 2f0xB1 LYS 108 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.58 2f0xB1 LYS 108 HE2 0.16 -0.05 -0.11 -0.04 2.99 2.96 2f0xB1 LYS 108 HE3 0.09 0.04 -0.17 -0.04 2.99 2.91 2f0xB1 GLN 109 H 0.08 0.29 0.17 -0.55 8.47 8.46 2f0xB1 GLN 109 HA 0.03 0.20 0.87 -0.75 4.36 4.71 2f0xB1 GLN 109 HB2 -0.03 0.05 0.06 -0.04 2.15 2.19 2f0xB1 GLN 109 HB3 0.01 0.02 -0.12 -0.04 2.02 1.89 2f0xB1 GLN 109 HG2 0.02 -0.05 0.03 -0.04 2.40 2.36 2f0xB1 GLN 109 HG3 0.01 0.05 -0.10 -0.04 2.39 2.31 2f0xB1 GLN 109 HE21 -0.02 0.00 -0.07 -0.04 6.97 6.84 2f0xB1 GLN 109 HE22 -0.03 0.07 -0.12 -0.04 7.69 7.57 2f0xB1 GLY 110 H 0.00 0.76 0.25 -0.55 8.43 8.90 2f0xB1 GLY 110 HA2 0.03 0.23 0.90 -0.51 4.01 4.66 2f0xB1 GLY 110 HA3 0.04 -0.09 0.45 -0.51 4.01 3.89 2f0xB1 LYS 111 H 0.01 0.11 0.18 -0.55 8.42 8.17 2f0xB1 LYS 111 HA -0.02 0.16 0.48 -0.75 4.32 4.18 2f0xB1 THR 112 H -0.01 -0.12 -0.01 -0.55 8.28 7.59 2f0xB1 THR 112 HA -0.15 0.32 1.01 -0.75 4.39 4.82 2f0xB1 THR 112 HB -0.01 0.07 0.08 -0.04 4.32 4.42 2f0xB1 THR 112 HG23 -0.01 0.00 -0.17 -0.04 1.22 1.00 2f0xB1 LEU 113 H -0.04 -0.11 0.06 -0.55 8.37 7.73 2f0xB1 LEU 113 HA -0.16 0.46 1.22 -0.75 4.35 5.11 2f0xB1 LEU 113 HB2 -0.01 -0.14 0.09 -0.04 1.64 1.53 2f0xB1 LEU 113 HB3 -0.48 0.06 -0.08 -0.04 1.64 1.10 2f0xB1 LEU 113 HG -0.18 0.08 -0.04 -0.04 1.64 1.46 2f0xB1 LEU 113 HD13 0.11 0.03 -0.17 -0.04 0.93 0.86 2f0xB1 LEU 113 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 2f0xB1 ALA 114 H -0.37 0.75 0.34 -0.55 8.40 8.58 2f0xB1 ALA 114 HA -0.17 0.13 1.13 -0.75 4.34 4.67 2f0xB1 ALA 114 HB3 -0.12 0.01 -0.04 -0.04 1.41 1.22 2f0xB1 PHE 115 H 0.10 0.88 0.47 -0.55 8.34 9.23 2f0xB1 PHE 115 HA -0.00 0.34 1.27 -0.75 4.62 5.47 2f0xB1 PHE 115 HB2 0.01 -0.08 0.13 -0.04 3.15 3.16 2f0xB1 PHE 115 HB3 0.01 0.04 0.06 -0.04 3.06 3.12 2f0xB1 PHE 115 HD2 0.00 0.05 -0.11 -0.04 7.28 7.18 2f0xB1 PHE 115 HE2 0.00 -0.03 -0.12 -0.04 7.38 7.19 2f0xB1 PHE 115 HZ 0.01 -0.03 -0.10 -0.04 7.32 7.15 2f0xB1 THR 116 H 0.15 0.66 0.45 -0.55 8.28 9.00 2f0xB1 THR 116 HA 0.12 0.18 1.27 -0.75 4.39 5.20 2f0xB1 THR 116 HB 0.09 0.09 0.06 -0.04 4.32 4.52 2f0xB1 THR 116 HG23 0.06 0.00 -0.28 -0.04 1.22 0.96 2f0xB1 SER 117 H 0.12 0.61 0.42 -0.55 8.46 9.06 2f0xB1 SER 117 HA 0.07 0.33 1.15 -0.75 4.49 5.28 2f0xB1 SER 117 HB2 0.06 -0.04 -0.02 -0.04 3.95 3.91 2f0xB1 SER 117 HB3 0.10 -0.03 0.14 -0.04 3.93 4.10 2f0xB1 VAL 118 H 0.03 0.72 0.38 -0.55 8.24 8.82 2f0xB1 VAL 118 HA 0.02 0.43 1.22 -0.75 4.13 5.05 2f0xB1 VAL 118 HB -0.02 -0.13 0.09 -0.04 2.12 2.02 2f0xB1 VAL 118 HG13 -0.02 0.01 -0.31 -0.04 0.97 0.60 2f0xB1 VAL 118 HG23 0.01 0.04 -0.21 -0.04 0.95 0.75 2f0xB1 ASP 119 H 0.01 0.60 0.34 -0.55 8.40 8.81 2f0xB1 ASP 119 HA -0.01 0.22 1.25 -0.75 4.63 5.35 2f0xB1 ASP 119 HB2 0.02 -0.04 0.19 -0.04 2.71 2.84 2f0xB1 ASP 119 HB3 0.01 0.02 0.07 -0.04 2.70 2.75 2f0xB1 LEU 120 H -0.02 0.60 0.32 -0.55 8.37 8.72 2f0xB1 LEU 120 HA -0.01 0.44 1.13 -0.75 4.35 5.15 2f0xB1 LEU 120 HB2 -0.01 -0.08 0.17 -0.04 1.64 1.68 2f0xB1 LEU 120 HB3 -0.00 -0.00 -0.01 -0.04 1.64 1.59 2f0xB1 LEU 120 HG -0.02 0.06 -0.06 -0.04 1.64 1.58 2f0xB1 LEU 120 HD13 -0.03 -0.02 -0.28 -0.04 0.93 0.56 2f0xB1 LEU 120 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 2f0xB1 THR 121 H -0.00 0.62 0.31 -0.55 8.28 8.65 2f0xB1 THR 121 HA 0.00 0.22 0.98 -0.75 4.39 4.84 2f0xB1 THR 121 HB 0.00 0.01 -0.33 -0.04 4.32 3.96 2f0xB1 THR 121 HG23 0.01 -0.01 -0.34 -0.04 1.22 0.83 2f0xB1 ASN 122 H 0.01 0.65 0.14 -0.55 8.53 8.77 2f0xB1 ASN 122 HA 0.01 0.17 0.68 -0.75 4.76 4.86 2f0xB1 ASN 122 HB2 0.01 0.18 0.12 -0.04 2.88 3.15 2f0xB1 ASN 122 HB3 0.01 -0.18 0.24 -0.04 2.79 2.82 2f0xB1 ASN 122 HD21 0.01 0.00 0.05 -0.04 7.03 7.05 2f0xB1 ASN 122 HD22 0.01 0.12 0.05 -0.04 7.74 7.88 2f0xB1 LYS 123 H 0.00 0.77 0.39 -0.55 8.42 9.03 2f0xB1 LYS 123 HA 0.00 0.07 0.28 -0.75 4.32 3.91 2f0xB1 LYS 123 HB2 0.00 0.02 -0.17 -0.04 1.87 1.68 2f0xB1 LYS 123 HB3 0.00 -0.04 0.09 -0.04 1.79 1.80 2f0xB1 LYS 123 HG2 0.00 0.00 -0.25 -0.04 1.46 1.18 2f0xB1 LYS 123 HG3 0.00 0.01 -0.03 -0.04 1.46 1.40 2f0xB1 LYS 123 HD2 0.00 0.04 -0.09 -0.04 1.69 1.60 2f0xB1 LYS 123 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.56 2f0xB1 LYS 123 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 2f0xB1 LYS 123 HE3 0.00 0.01 -0.05 -0.04 2.99 2.90 2f0xB1 ALA 124 H 0.01 0.06 -0.12 -0.55 8.40 7.80 2f0xB1 ALA 124 HA 0.00 0.15 0.47 -0.75 4.34 4.21 2f0xB1 ALA 124 HB3 0.01 -0.00 0.07 -0.04 1.41 1.44 2f0xB1 THR 125 H 0.01 0.01 -0.17 -0.55 8.28 7.58 2f0xB1 THR 125 HA 0.01 0.27 0.97 -0.75 4.39 4.89 2f0xB1 THR 125 HB 0.01 0.04 0.09 -0.04 4.32 4.42 2f0xB1 THR 125 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.12 2f0xB1 GLY 126 H 0.01 0.79 0.09 -0.55 8.43 8.77 2f0xB1 GLY 126 HA2 0.01 0.04 0.24 -0.51 4.01 3.78 2f0xB1 GLY 126 HA3 0.01 0.10 0.48 -0.51 4.01 4.09 2f0xB1 LYS 127 H 0.01 -0.09 -0.41 -0.55 8.42 7.37 2f0xB1 LYS 127 HA 0.01 0.10 0.54 -0.75 4.32 4.21 2f0xB1 LYS 127 HB2 0.01 -0.09 0.04 -0.04 1.87 1.78 2f0xB1 LYS 127 HB3 0.01 0.10 -0.06 -0.04 1.79 1.79 2f0xB1 LYS 127 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 2f0xB1 LYS 127 HG3 0.01 0.03 -0.01 -0.04 1.46 1.44 2f0xB1 LYS 127 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 2f0xB1 LYS 127 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2f0xB1 LYS 127 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 2f0xB1 LYS 127 HE3 0.01 -0.06 0.00 -0.04 2.99 2.89 2f0xB1 LEU 128 H 0.01 0.10 0.18 -0.55 8.37 8.11 2f0xB1 LEU 128 HA 0.00 0.10 0.53 -0.75 4.35 4.23 2f0xB1 LEU 128 HB2 0.00 -0.04 0.18 -0.04 1.64 1.74 2f0xB1 LEU 128 HB3 0.00 0.02 0.02 -0.04 1.64 1.64 2f0xB1 LEU 128 HG -0.01 0.01 -0.10 -0.04 1.64 1.50 2f0xB1 LEU 128 HD13 0.00 0.03 0.02 -0.04 0.93 0.95 2f0xB1 LEU 128 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2f0xB1 ILE 129 H 0.00 0.77 0.51 -0.55 8.25 8.98 2f0xB1 ILE 129 HA 0.02 0.25 0.84 -0.75 4.18 4.54 2f0xB1 ILE 129 HB 0.01 -0.03 -0.09 -0.04 1.89 1.74 2f0xB1 ILE 129 HG12 0.02 0.13 -0.18 -0.04 1.49 1.42 2f0xB1 ILE 129 HG13 0.01 -0.00 -0.20 -0.04 1.21 0.98 2f0xB1 ILE 129 HG23 0.04 0.04 -0.19 -0.04 0.93 0.78 2f0xB1 ILE 129 HD13 0.01 -0.05 -0.29 -0.04 0.88 0.52 2f0xB1 ALA 130 H -0.02 0.33 0.40 -0.55 8.40 8.57 2f0xB1 ALA 130 HA -0.08 0.24 0.64 -0.75 4.34 4.39 2f0xB1 ALA 130 HB3 -0.14 0.00 -0.04 -0.04 1.41 1.19 2f0xB1 GLN 131 H -0.14 0.47 0.34 -0.55 8.47 8.60 2f0xB1 GLN 131 HA -0.04 0.32 1.12 -0.75 4.36 5.00 2f0xB1 GLN 131 HB2 -0.02 -0.01 -0.04 -0.04 2.15 2.04 2f0xB1 GLN 131 HB3 -0.04 -0.07 0.14 -0.04 2.02 2.01 2f0xB1 GLN 131 HG2 -0.01 0.00 -0.23 -0.04 2.40 2.12 2f0xB1 GLN 131 HG3 -0.00 0.10 0.02 -0.04 2.39 2.46 2f0xB1 GLN 131 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 2f0xB1 GLN 131 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2f0xB1 GLY 132 H -0.03 0.72 0.43 -0.55 8.43 9.00 2f0xB1 GLY 132 HA2 -0.05 0.40 1.28 -0.51 4.01 5.13 2f0xB1 GLY 132 HA3 -0.05 -0.04 0.39 -0.51 4.01 3.81 2f0xB1 ARG 133 H 0.02 0.74 0.43 -0.55 8.46 9.10 2f0xB1 ARG 133 HA 0.08 0.27 1.10 -0.75 4.34 5.04 2f0xB1 ARG 133 HB2 0.06 -0.00 0.11 -0.04 1.90 2.02 2f0xB1 ARG 133 HB3 0.08 -0.03 0.06 -0.04 1.80 1.87 2f0xB1 ARG 133 HG2 0.02 -0.04 -0.30 -0.04 1.67 1.30 2f0xB1 ARG 133 HG3 0.02 -0.06 -0.06 -0.04 1.67 1.52 2f0xB1 ARG 133 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.13 2f0xB1 ARG 133 HD3 0.05 0.17 0.20 -0.04 3.22 3.60 2f0xB1 HIS 134 H 0.18 0.64 0.34 -0.55 8.41 9.02 2f0xB1 HIS 134 HA 0.04 0.29 1.14 -0.75 4.63 5.35 2f0xB1 HIS 134 HB2 0.02 -0.01 -0.28 -0.04 3.26 2.96 2f0xB1 HIS 134 HB3 0.03 -0.06 0.01 -0.04 3.20 3.14 2f0xB1 HIS 134 HD2 0.02 0.26 0.16 -0.04 6.97 7.36 2f0xB1 HIS 134 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.63 2f0xB1 THR 135 H 0.02 0.63 0.29 -0.55 8.28 8.67 2f0xB1 THR 135 HA -0.16 0.29 1.11 -0.75 4.39 4.87 2f0xB1 THR 135 HB 0.01 -0.17 0.25 -0.04 4.32 4.37 2f0xB1 THR 135 HG23 -0.17 -0.00 -0.12 -0.04 1.22 0.89 2f0xB1 LYS 136 H -0.34 0.74 0.34 -0.55 8.42 8.60 2f0xB1 LYS 136 HA -0.21 0.20 1.04 -0.75 4.32 4.60 2f0xB1 LYS 136 HB2 -0.18 -0.04 -0.12 -0.04 1.87 1.48 2f0xB1 LYS 136 HB3 -0.15 0.01 -0.24 -0.04 1.79 1.37 2f0xB1 LYS 136 HG2 -0.79 -0.06 -0.48 -0.04 1.46 0.09 2f0xB1 LYS 136 HG3 -0.33 0.01 -0.35 -0.04 1.46 0.75 2f0xB1 LYS 136 HD2 0.01 -0.01 -0.23 -0.04 1.69 1.41 2f0xB1 LYS 136 HD3 -0.07 0.19 -0.18 -0.04 1.68 1.59 2f0xB1 LYS 136 HE2 -0.08 -0.13 -0.70 -0.04 2.99 2.04 2f0xB1 LYS 136 HE3 -0.02 -0.15 -0.28 -0.04 2.99 2.50 2f0xB1 HIS 137 H -0.00 0.94 0.33 -0.55 8.41 9.13 2f0xB1 HIS 137 HA -0.12 0.25 0.97 -0.75 4.63 4.97 2f0xB1 HIS 137 HB2 -0.07 -0.03 0.05 -0.04 3.26 3.17 2f0xB1 HIS 137 HB3 -0.06 -0.07 0.20 -0.04 3.20 3.24 2f0xB1 HIS 137 HD2 -0.03 -0.06 -0.03 -0.04 6.97 6.81 2f0xB1 HIS 137 HE1 -0.03 -0.11 -0.01 -0.04 7.75 7.56 2f0xB1 LEU 138 H -0.26 0.87 0.15 -0.55 8.37 8.58 2f0xB1 LEU 138 HA -0.14 0.10 0.50 -0.75 4.35 4.05 2f0xB1 LEU 138 HB2 -0.15 0.05 -0.13 -0.04 1.64 1.37 2f0xB1 LEU 138 HB3 -0.11 0.01 -0.08 -0.04 1.64 1.42 2f0xB1 LEU 138 HG -0.14 -0.03 -0.45 -0.04 1.64 0.98 2f0xB1 LEU 138 HD13 -0.07 0.00 -0.32 -0.04 0.93 0.49 2f0xB1 LEU 138 HD23 -0.08 -0.00 -0.42 -0.04 0.89 0.34