============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 35 1.000 -32.137 17.746 23.758 -99.200 -91.000 HIS 38 0.900 -32.546 22.209 27.916 -99.200 -91.000 HIS 46 0.900 -28.024 31.184 25.442 -99.200 -91.000 PHE 49 1.000 -34.815 35.771 18.301 -99.200 -91.000 HIS 52 0.900 -47.968 30.304 23.231 -99.200 -91.000 HIS 60 0.900 -49.697 7.425 18.454 -99.200 -91.000 HIS 64 0.900 -39.927 12.500 10.352 -99.200 -91.000 HIS 65 0.900 -45.899 11.672 11.108 -99.200 -91.000 PHE 91 1.000 -25.522 38.713 4.269 -99.200 -91.000 PHE 94 1.000 -21.483 34.545 19.216 -99.200 -91.000 HIS 104 0.900 -19.044 29.787 11.503 -99.200 -91.000 TYR 114 0.840 -27.006 24.983 0.826 -99.200 -91.000 TYR 117 0.840 -27.096 19.036 10.708 -99.200 -91.000 TYR 129 0.840 -35.052 15.768 19.341 -99.200 -91.000 HIS 136 0.900 -37.571 16.624 8.580 -99.200 -91.000 PHE 137 1.000 -36.304 23.254 15.052 -99.200 -91.000 PHE 138 1.000 -31.226 24.073 13.640 -99.200 -91.000 HIS 150 0.900 -23.864 28.063 4.462 -99.200 -91.000 HIS 160 0.900 -28.323 18.374 27.196 -99.200 -91.000 HIS 161 0.900 -21.659 19.467 27.386 -99.200 -91.000 PHE 167 1.000 -32.066 23.991 18.596 -99.200 -91.000 PHE 170 1.000 -31.500 29.151 14.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f1dH1 GLY 10 HA2 0.01 -0.02 0.15 -0.51 4.01 3.64 2f1dH1 GLY 10 HA3 0.01 -0.06 0.23 -0.51 4.01 3.67 2f1dH1 ARG 11 H 0.02 0.06 0.10 -0.55 8.46 8.09 2f1dH1 ARG 11 HA 0.01 0.13 0.59 -0.75 4.34 4.31 2f1dH1 ARG 11 HB2 0.03 -0.14 0.21 -0.04 1.90 1.96 2f1dH1 ARG 11 HB3 0.01 0.12 0.11 -0.04 1.80 2.00 2f1dH1 ARG 11 HG2 0.01 0.11 0.08 -0.04 1.67 1.83 2f1dH1 ARG 11 HG3 0.01 -0.11 0.01 -0.04 1.67 1.55 2f1dH1 ARG 11 HD2 0.01 0.15 0.07 -0.04 3.22 3.41 2f1dH1 ARG 11 HD3 0.01 -0.04 0.03 -0.04 3.22 3.19 2f1dH1 ILE 12 H 0.00 0.26 0.28 -0.55 8.25 8.24 2f1dH1 ILE 12 HA 0.01 0.24 1.03 -0.75 4.18 4.71 2f1dH1 ILE 12 HB 0.00 0.02 0.11 -0.04 1.89 1.99 2f1dH1 ILE 12 HG12 0.01 -0.09 -0.77 -0.04 1.49 0.61 2f1dH1 ILE 12 HG13 0.00 0.12 -0.16 -0.04 1.21 1.14 2f1dH1 ILE 12 HG23 -0.00 -0.04 -0.26 -0.04 0.93 0.59 2f1dH1 ILE 12 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.67 2f1dH1 GLY 13 H -0.00 0.62 0.40 -0.55 8.43 8.90 2f1dH1 GLY 13 HA2 -0.01 0.13 0.99 -0.51 4.01 4.61 2f1dH1 GLY 13 HA3 -0.01 0.27 0.49 -0.51 4.01 4.25 2f1dH1 GLU 14 H -0.00 0.23 0.22 -0.55 8.60 8.50 2f1dH1 GLU 14 HA 0.01 0.30 1.11 -0.75 4.29 4.97 2f1dH1 GLU 14 HB2 -0.00 0.00 0.07 -0.04 2.09 2.12 2f1dH1 GLU 14 HB3 0.00 -0.03 -0.04 -0.04 1.99 1.88 2f1dH1 GLU 14 HG2 0.01 0.01 0.03 -0.04 2.34 2.36 2f1dH1 GLU 14 HG3 -0.00 -0.01 -0.04 -0.04 2.34 2.25 2f1dH1 VAL 15 H 0.02 0.46 0.29 -0.55 8.24 8.47 2f1dH1 VAL 15 HA 0.00 0.13 0.72 -0.75 4.13 4.23 2f1dH1 VAL 15 HB 0.00 -0.05 0.06 -0.04 2.12 2.09 2f1dH1 VAL 15 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.69 2f1dH1 VAL 15 HG23 -0.01 -0.00 -0.34 -0.04 0.95 0.55 2f1dH1 LYS 16 H 0.01 0.22 0.17 -0.55 8.42 8.26 2f1dH1 LYS 16 HA 0.01 0.29 1.05 -0.75 4.32 4.92 2f1dH1 ARG 17 H 0.01 0.64 0.24 -0.55 8.46 8.80 2f1dH1 ARG 17 HA -0.00 0.15 0.87 -0.75 4.34 4.61 2f1dH1 ARG 17 HB2 -0.00 0.02 -0.24 -0.04 1.90 1.63 2f1dH1 ARG 17 HB3 -0.00 -0.09 0.06 -0.04 1.80 1.72 2f1dH1 ARG 17 HG2 -0.01 0.00 -0.04 -0.04 1.67 1.58 2f1dH1 ARG 17 HG3 -0.01 0.08 -0.03 -0.04 1.67 1.67 2f1dH1 ARG 17 HD2 -0.02 0.04 -0.12 -0.04 3.22 3.08 2f1dH1 ARG 17 HD3 -0.01 -0.10 -0.10 -0.04 3.22 2.97 2f1dH1 VAL 18 H -0.00 0.26 0.13 -0.55 8.24 8.08 2f1dH1 VAL 18 HA 0.00 0.17 1.11 -0.75 4.13 4.66 2f1dH1 VAL 18 HB 0.00 -0.01 0.16 -0.04 2.12 2.23 2f1dH1 VAL 18 HG13 0.01 0.04 0.03 -0.04 0.97 1.00 2f1dH1 VAL 18 HG23 0.01 -0.02 -0.12 -0.04 0.95 0.77 2f1dH1 THR 19 H 0.00 0.30 0.21 -0.55 8.28 8.24 2f1dH1 THR 19 HA -0.01 0.26 0.84 -0.75 4.39 4.73 2f1dH1 THR 19 HB -0.03 -0.09 0.25 -0.04 4.32 4.41 2f1dH1 THR 19 HG23 -0.02 0.04 -0.07 -0.04 1.22 1.14 2f1dH1 LYS 20 H -0.02 0.15 0.16 -0.55 8.42 8.16 2f1dH1 LYS 20 HA 0.00 0.21 0.64 -0.75 4.32 4.42 2f1dH1 GLU 21 H -0.01 -0.10 -0.18 -0.55 8.60 7.76 2f1dH1 GLU 21 HA 0.06 0.26 0.83 -0.75 4.29 4.69 2f1dH1 GLU 21 HB2 -0.04 -0.01 0.03 -0.04 2.09 2.03 2f1dH1 GLU 21 HB3 0.14 -0.13 0.03 -0.04 1.99 1.99 2f1dH1 GLU 21 HG2 -0.07 -0.00 -0.02 -0.04 2.34 2.21 2f1dH1 GLU 21 HG3 -0.03 0.07 -0.29 -0.04 2.34 2.05 2f1dH1 THR 22 H 0.02 0.02 0.03 -0.55 8.28 7.79 2f1dH1 THR 22 HA 0.04 0.45 1.10 -0.75 4.39 5.23 2f1dH1 THR 22 HB 0.03 0.02 -0.01 -0.04 4.32 4.31 2f1dH1 THR 22 HG23 0.06 -0.02 -0.38 -0.04 1.22 0.84 2f1dH1 ASN 23 H 0.02 0.30 0.26 -0.55 8.53 8.56 2f1dH1 ASN 23 HA 0.01 0.17 0.85 -0.75 4.76 5.04 2f1dH1 ASN 23 HB2 0.01 0.05 -0.03 -0.04 2.88 2.87 2f1dH1 ASN 23 HB3 0.01 -0.06 0.20 -0.04 2.79 2.90 2f1dH1 ASN 23 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 2f1dH1 ASN 23 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 2f1dH1 VAL 24 H 0.01 0.63 0.29 -0.55 8.24 8.61 2f1dH1 VAL 24 HA 0.00 0.20 1.06 -0.75 4.13 4.63 2f1dH1 VAL 24 HB 0.00 0.07 0.10 -0.04 2.12 2.25 2f1dH1 VAL 24 HG13 0.00 0.02 -0.18 -0.04 0.97 0.77 2f1dH1 VAL 24 HG23 0.01 -0.06 -0.25 -0.04 0.95 0.60 2f1dH1 SER 25 H 0.00 0.55 0.41 -0.55 8.46 8.88 2f1dH1 SER 25 HA 0.03 0.33 0.93 -0.75 4.49 5.02 2f1dH1 SER 25 HB2 0.04 0.00 0.12 -0.04 3.95 4.07 2f1dH1 SER 25 HB3 0.04 0.02 0.09 -0.04 3.93 4.04 2f1dH1 VAL 26 H 0.05 0.49 0.33 -0.55 8.24 8.55 2f1dH1 VAL 26 HA 0.05 0.37 1.11 -0.75 4.13 4.91 2f1dH1 VAL 26 HB 0.02 0.03 -0.01 -0.04 2.12 2.11 2f1dH1 VAL 26 HG13 0.02 -0.00 -0.21 -0.04 0.97 0.73 2f1dH1 VAL 26 HG23 0.00 -0.05 -0.25 -0.04 0.95 0.61 2f1dH1 LYS 27 H 0.13 0.54 0.41 -0.55 8.42 8.94 2f1dH1 LYS 27 HA 0.04 0.41 0.96 -0.75 4.32 4.98 2f1dH1 ILE 28 H 0.01 0.59 0.34 -0.55 8.25 8.65 2f1dH1 ILE 28 HA 0.04 0.38 1.07 -0.75 4.18 4.92 2f1dH1 ILE 28 HB -0.04 0.06 0.01 -0.04 1.89 1.88 2f1dH1 ILE 28 HG12 -0.02 -0.04 -0.15 -0.04 1.49 1.25 2f1dH1 ILE 28 HG13 0.02 0.01 -0.58 -0.04 1.21 0.62 2f1dH1 ILE 28 HG23 -0.12 -0.01 -0.28 -0.04 0.93 0.48 2f1dH1 ILE 28 HD13 -0.02 0.00 -0.17 -0.04 0.88 0.65 2f1dH1 ASN 29 H 0.07 0.28 0.26 -0.55 8.53 8.59 2f1dH1 ASN 29 HA 0.04 0.39 0.96 -0.75 4.76 5.39 2f1dH1 ASN 29 HB2 0.04 0.02 0.01 -0.04 2.88 2.91 2f1dH1 ASN 29 HB3 0.07 -0.23 0.24 -0.04 2.79 2.83 2f1dH1 ASN 29 HD21 0.02 0.14 -0.14 -0.04 7.03 7.01 2f1dH1 ASN 29 HD22 0.02 -0.07 -0.09 -0.04 7.74 7.56 2f1dH1 LEU 30 H 0.05 0.69 0.29 -0.55 8.37 8.86 2f1dH1 LEU 30 HA 0.31 0.03 0.47 -0.75 4.35 4.41 2f1dH1 LEU 30 HB2 0.05 0.02 0.13 -0.04 1.64 1.80 2f1dH1 LEU 30 HB3 0.12 0.06 0.04 -0.04 1.64 1.81 2f1dH1 LEU 30 HG -0.02 -0.01 -0.06 -0.04 1.64 1.50 2f1dH1 LEU 30 HD13 -0.01 0.05 -0.15 -0.04 0.93 0.79 2f1dH1 LEU 30 HD23 -0.16 -0.02 -0.09 -0.04 0.89 0.58 2f1dH1 ASP 31 H 0.07 0.04 -0.20 -0.55 8.40 7.76 2f1dH1 ASP 31 HA 0.03 0.31 0.94 -0.75 4.63 5.16 2f1dH1 ASP 31 HB2 0.02 -0.06 0.20 -0.04 2.71 2.83 2f1dH1 ASP 31 HB3 0.01 0.04 0.21 -0.04 2.70 2.92 2f1dH1 GLY 32 H 0.06 0.33 -0.23 -0.55 8.43 8.04 2f1dH1 GLY 32 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 2f1dH1 GLY 32 HA3 0.04 -0.21 0.29 -0.51 4.01 3.62 2f1dH1 THR 33 H 0.00 -0.17 0.02 -0.55 8.28 7.58 2f1dH1 THR 33 HA -0.04 0.23 0.55 -0.75 4.39 4.38 2f1dH1 THR 33 HB -0.02 0.11 0.05 -0.04 4.32 4.42 2f1dH1 THR 33 HG23 -0.00 -0.02 -0.16 -0.04 1.22 1.00 2f1dH1 GLY 34 H -0.01 -0.06 -0.22 -0.55 8.43 7.60 2f1dH1 GLY 34 HA2 -0.02 0.20 -0.00 -0.51 4.01 3.68 2f1dH1 GLY 34 HA3 -0.04 0.18 0.39 -0.51 4.01 4.02 2f1dH1 VAL 35 H 0.02 -0.03 0.03 -0.55 8.24 7.71 2f1dH1 VAL 35 HA 0.01 0.15 0.57 -0.75 4.13 4.10 2f1dH1 VAL 35 HB 0.03 -0.08 0.10 -0.04 2.12 2.13 2f1dH1 VAL 35 HG13 0.03 0.01 -0.22 -0.04 0.97 0.74 2f1dH1 VAL 35 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 2f1dH1 ALA 36 H 0.01 0.21 0.22 -0.55 8.40 8.29 2f1dH1 ALA 36 HA 0.02 0.12 0.82 -0.75 4.34 4.56 2f1dH1 ALA 36 HB3 -0.00 0.01 0.15 -0.04 1.41 1.53 2f1dH1 ASP 37 H 0.02 0.49 0.20 -0.55 8.40 8.56 2f1dH1 ASP 37 HA 0.02 0.14 0.83 -0.75 4.63 4.86 2f1dH1 ASP 37 HB2 0.08 -0.01 -0.24 -0.04 2.71 2.50 2f1dH1 ASP 37 HB3 0.12 0.03 0.23 -0.04 2.70 3.05 2f1dH1 SER 38 H -0.03 0.19 -0.01 -0.55 8.46 8.07 2f1dH1 SER 38 HA -0.09 0.28 1.06 -0.75 4.49 4.99 2f1dH1 SER 38 HB2 -0.05 -0.01 0.14 -0.04 3.95 3.98 2f1dH1 SER 38 HB3 -0.06 -0.08 -0.02 -0.04 3.93 3.73 2f1dH1 SER 39 H -0.08 0.66 0.20 -0.55 8.46 8.69 2f1dH1 SER 39 HA -0.03 0.02 0.53 -0.75 4.49 4.26 2f1dH1 SER 39 HB2 -0.02 0.07 0.12 -0.04 3.95 4.08 2f1dH1 SER 39 HB3 -0.04 0.10 0.21 -0.04 3.93 4.16 2f1dH1 SER 40 H -0.03 0.06 -0.01 -0.55 8.46 7.93 2f1dH1 SER 40 HA -0.02 0.27 0.82 -0.75 4.49 4.81 2f1dH1 SER 40 HB2 0.00 0.04 -0.01 -0.04 3.95 3.94 2f1dH1 SER 40 HB3 -0.03 0.08 -0.17 -0.04 3.93 3.78 2f1dH1 GLY 41 H -0.00 0.10 -0.04 -0.55 8.43 7.95 2f1dH1 GLY 41 HA2 0.01 0.09 0.31 -0.51 4.01 3.91 2f1dH1 GLY 41 HA3 0.02 0.16 0.71 -0.51 4.01 4.39 2f1dH1 ILE 42 H 0.00 0.02 -0.37 -0.55 8.25 7.35 2f1dH1 ILE 42 HA 0.05 0.23 0.72 -0.75 4.18 4.43 2f1dH1 ILE 42 HB -0.00 -0.03 0.03 -0.04 1.89 1.86 2f1dH1 ILE 42 HG12 0.09 0.13 -0.21 -0.04 1.49 1.45 2f1dH1 ILE 42 HG13 0.05 0.07 -0.56 -0.04 1.21 0.73 2f1dH1 ILE 42 HG23 0.09 -0.07 -0.01 -0.04 0.93 0.90 2f1dH1 ILE 42 HD13 0.11 -0.00 -0.12 -0.04 0.88 0.83 2f1dH1 PRO 43 HA -0.02 0.11 0.49 -0.51 4.44 4.51 2f1dH1 PRO 43 HB2 0.03 0.01 0.03 -0.04 2.28 2.31 2f1dH1 PRO 43 HB3 -0.00 0.13 0.09 -0.04 2.02 2.19 2f1dH1 PRO 43 HG2 0.02 0.10 0.05 -0.04 2.03 2.16 2f1dH1 PRO 43 HG3 0.01 0.10 0.01 -0.04 2.03 2.10 2f1dH1 PRO 43 HD2 0.05 0.09 0.16 -0.04 3.68 3.94 2f1dH1 PRO 43 HD3 0.03 0.28 -0.26 -0.04 3.65 3.66 2f1dH1 PHE 44 H 0.06 0.10 -0.19 -0.55 8.34 7.76 2f1dH1 PHE 44 HA -0.08 0.18 0.47 -0.75 4.62 4.44 2f1dH1 PHE 44 HB2 -0.09 0.02 0.10 -0.04 3.15 3.13 2f1dH1 PHE 44 HB3 -0.54 -0.03 0.01 -0.04 3.06 2.46 2f1dH1 PHE 44 HD2 -0.28 -0.00 -0.17 -0.04 7.28 6.79 2f1dH1 PHE 44 HE2 0.27 0.01 -0.07 -0.04 7.38 7.55 2f1dH1 PHE 44 HZ 0.03 0.02 0.00 -0.04 7.32 7.34 2f1dH1 LEU 45 H -0.21 0.09 -0.21 -0.55 8.37 7.49 2f1dH1 LEU 45 HA -0.47 0.11 0.43 -0.75 4.35 3.67 2f1dH1 LEU 45 HB2 -0.33 -0.03 0.02 -0.04 1.64 1.26 2f1dH1 LEU 45 HB3 -0.14 0.04 0.02 -0.04 1.64 1.52 2f1dH1 LEU 45 HG -0.16 0.03 -0.19 -0.04 1.64 1.28 2f1dH1 LEU 45 HD13 -0.59 0.00 -0.03 -0.04 0.93 0.28 2f1dH1 LEU 45 HD23 0.06 0.01 -0.07 -0.04 0.89 0.86 2f1dH1 ASP 46 H -0.14 0.40 -0.20 -0.55 8.40 7.91 2f1dH1 ASP 46 HA -0.11 0.04 0.43 -0.75 4.63 4.23 2f1dH1 ASP 46 HB2 -0.07 0.13 0.15 -0.04 2.71 2.88 2f1dH1 ASP 46 HB3 -0.06 0.12 -0.03 -0.04 2.70 2.69 2f1dH1 HIS 47 H -0.15 0.31 -0.30 -0.55 8.41 7.73 2f1dH1 HIS 47 HA -0.19 0.07 0.40 -0.75 4.63 4.16 2f1dH1 HIS 47 HB2 -0.24 0.05 0.15 -0.04 3.26 3.18 2f1dH1 HIS 47 HB3 -0.61 0.17 0.14 -0.04 3.20 2.86 2f1dH1 HIS 47 HD2 -0.09 0.02 0.05 -0.04 6.97 6.90 2f1dH1 HIS 47 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 2f1dH1 MET 48 H -0.51 0.21 -0.38 -0.55 8.47 7.25 2f1dH1 MET 48 HA -0.65 0.09 0.53 -0.75 4.52 3.74 2f1dH1 MET 48 HB2 -0.95 0.05 0.12 -0.04 2.15 1.33 2f1dH1 MET 48 HB3 -2.43 0.01 -0.03 -0.04 2.03 -0.46 2f1dH1 MET 48 HG2 -0.87 0.20 -0.01 -0.04 2.63 1.92 2f1dH1 MET 48 HG3 -0.60 -0.07 -0.09 -0.04 2.56 1.77 2f1dH1 MET 48 HE3 -0.65 0.02 -0.16 -0.04 2.10 1.27 2f1dH1 LEU 49 H -0.33 0.54 -0.09 -0.55 8.37 7.94 2f1dH1 LEU 49 HA -0.04 0.07 0.50 -0.75 4.35 4.13 2f1dH1 LEU 49 HB2 -0.10 0.06 0.10 -0.04 1.64 1.67 2f1dH1 LEU 49 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.56 2f1dH1 LEU 49 HG -0.20 0.03 0.00 -0.04 1.64 1.43 2f1dH1 LEU 49 HD13 -0.04 -0.03 -0.16 -0.04 0.93 0.65 2f1dH1 LEU 49 HD23 0.14 0.01 -0.10 -0.04 0.89 0.89 2f1dH1 ASP 50 H -0.17 0.43 -0.28 -0.55 8.40 7.84 2f1dH1 ASP 50 HA -0.03 0.01 0.44 -0.75 4.63 4.29 2f1dH1 ASP 50 HB2 -0.17 0.13 0.13 -0.04 2.71 2.76 2f1dH1 ASP 50 HB3 -0.06 0.01 0.02 -0.04 2.70 2.62 2f1dH1 GLN 51 H -0.21 0.31 -0.30 -0.55 8.47 7.72 2f1dH1 GLN 51 HA 0.10 0.06 0.51 -0.75 4.36 4.27 2f1dH1 GLN 51 HB2 -0.11 0.17 0.03 -0.04 2.15 2.19 2f1dH1 GLN 51 HB3 -0.10 -0.01 -0.06 -0.04 2.02 1.80 2f1dH1 GLN 51 HG2 -0.47 0.30 0.15 -0.04 2.40 2.34 2f1dH1 GLN 51 HG3 -0.33 -0.10 0.03 -0.04 2.39 1.95 2f1dH1 GLN 51 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.85 2f1dH1 GLN 51 HE22 -0.40 0.02 -0.02 -0.04 7.69 7.25 2f1dH1 LEU 52 H 0.03 0.22 -0.38 -0.55 8.37 7.69 2f1dH1 LEU 52 HA 0.25 0.10 0.38 -0.75 4.35 4.33 2f1dH1 LEU 52 HB2 0.32 0.00 0.07 -0.04 1.64 2.00 2f1dH1 LEU 52 HB3 0.15 0.08 0.15 -0.04 1.64 1.98 2f1dH1 LEU 52 HG 0.27 0.02 -0.32 -0.04 1.64 1.57 2f1dH1 LEU 52 HD13 0.28 -0.00 -0.03 -0.04 0.93 1.14 2f1dH1 LEU 52 HD23 0.27 -0.02 -0.11 -0.04 0.89 1.00 2f1dH1 ALA 53 H 0.10 0.45 -0.19 -0.55 8.40 8.22 2f1dH1 ALA 53 HA 0.20 -0.03 0.47 -0.75 4.34 4.23 2f1dH1 ALA 53 HB3 0.07 0.02 -0.07 -0.04 1.41 1.38 2f1dH1 SER 54 H 0.05 0.42 -0.13 -0.55 8.46 8.25 2f1dH1 SER 54 HA -0.06 0.08 0.33 -0.75 4.49 4.09 2f1dH1 SER 54 HB2 -0.02 0.00 0.16 -0.04 3.95 4.05 2f1dH1 SER 54 HB3 0.06 0.05 0.22 -0.04 3.93 4.23 2f1dH1 HIS 55 H 0.14 0.36 -0.40 -0.55 8.41 7.97 2f1dH1 HIS 55 HA -0.05 0.14 0.60 -0.75 4.63 4.56 2f1dH1 HIS 55 HB2 0.04 0.22 0.11 -0.04 3.26 3.59 2f1dH1 HIS 55 HB3 0.01 -0.02 0.06 -0.04 3.20 3.20 2f1dH1 HIS 55 HD2 -0.01 0.01 0.06 -0.04 6.97 6.97 2f1dH1 HIS 55 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69 2f1dH1 GLY 56 H -0.04 0.25 -0.18 -0.55 8.43 7.92 2f1dH1 GLY 56 HA2 -0.30 0.17 0.69 -0.51 4.01 4.05 2f1dH1 GLY 56 HA3 -0.52 0.02 0.30 -0.51 4.01 3.30 2f1dH1 LEU 57 H -0.21 0.17 -0.34 -0.55 8.37 7.43 2f1dH1 LEU 57 HA -0.15 0.02 0.13 -0.75 4.35 3.61 2f1dH1 LEU 57 HB2 -0.24 0.16 0.02 -0.04 1.64 1.54 2f1dH1 LEU 57 HB3 -0.13 -0.07 -0.09 -0.04 1.64 1.31 2f1dH1 LEU 57 HG -0.18 -0.01 -0.32 -0.04 1.64 1.09 2f1dH1 LEU 57 HD13 -0.11 -0.00 -0.09 -0.04 0.93 0.68 2f1dH1 LEU 57 HD23 -0.10 0.00 -0.10 -0.04 0.89 0.65 2f1dH1 PHE 58 H -0.18 0.21 -0.09 -0.55 8.34 7.73 2f1dH1 PHE 58 HA -0.00 0.29 0.85 -0.75 4.62 5.00 2f1dH1 PHE 58 HB2 0.02 -0.11 -0.12 -0.04 3.15 2.89 2f1dH1 PHE 58 HB3 0.01 -0.03 -0.08 -0.04 3.06 2.92 2f1dH1 PHE 58 HD2 -0.01 0.07 -0.03 -0.04 7.28 7.27 2f1dH1 PHE 58 HE2 -0.07 0.02 0.01 -0.04 7.38 7.29 2f1dH1 PHE 58 HZ -0.08 -0.09 -0.39 -0.04 7.32 6.71 2f1dH1 ASP 59 H 0.16 0.43 0.26 -0.55 8.40 8.70 2f1dH1 ASP 59 HA 0.08 0.15 1.01 -0.75 4.63 5.11 2f1dH1 ASP 59 HB2 0.06 0.00 0.23 -0.04 2.71 2.96 2f1dH1 ASP 59 HB3 0.05 0.08 0.05 -0.04 2.70 2.84 2f1dH1 VAL 60 H 0.08 0.51 0.20 -0.55 8.24 8.48 2f1dH1 VAL 60 HA 0.08 0.29 0.88 -0.75 4.13 4.62 2f1dH1 VAL 60 HB 0.06 -0.06 0.09 -0.04 2.12 2.17 2f1dH1 VAL 60 HG13 0.05 -0.02 -0.23 -0.04 0.97 0.73 2f1dH1 VAL 60 HG23 0.12 0.02 -0.27 -0.04 0.95 0.78 2f1dH1 HIS 61 H 0.12 0.61 0.33 -0.55 8.41 8.93 2f1dH1 HIS 61 HA 0.01 0.24 0.94 -0.75 4.63 5.07 2f1dH1 HIS 61 HB2 0.01 0.01 -0.05 -0.04 3.26 3.19 2f1dH1 HIS 61 HB3 0.01 -0.04 0.22 -0.04 3.20 3.35 2f1dH1 HIS 61 HD2 0.01 -0.09 -0.24 -0.04 6.97 6.60 2f1dH1 HIS 61 HE1 0.00 -0.03 -0.08 -0.04 7.75 7.61 2f1dH1 VAL 62 H -0.22 0.51 0.26 -0.55 8.24 8.23 2f1dH1 VAL 62 HA -0.13 0.35 1.07 -0.75 4.13 4.67 2f1dH1 VAL 62 HB -0.07 -0.15 0.03 -0.04 2.12 1.90 2f1dH1 VAL 62 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 2f1dH1 VAL 62 HG23 0.00 -0.00 -0.23 -0.04 0.95 0.68 2f1dH1 ARG 63 H -0.11 0.67 0.32 -0.55 8.46 8.79 2f1dH1 ARG 63 HA -0.09 0.20 0.80 -0.75 4.34 4.50 2f1dH1 ARG 63 HB2 -0.20 0.00 -0.12 -0.04 1.90 1.54 2f1dH1 ARG 63 HB3 -0.02 -0.03 0.13 -0.04 1.80 1.84 2f1dH1 ARG 63 HG2 0.00 -0.02 -0.00 -0.04 1.67 1.60 2f1dH1 ARG 63 HG3 -0.03 0.02 0.15 -0.04 1.67 1.77 2f1dH1 ARG 63 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.21 2f1dH1 ARG 63 HD3 0.01 -0.03 0.02 -0.04 3.22 3.17 2f1dH1 ALA 64 H -0.02 0.41 0.32 -0.55 8.40 8.56 2f1dH1 ALA 64 HA 0.00 0.50 1.15 -0.75 4.34 5.24 2f1dH1 ALA 64 HB3 0.00 -0.04 0.00 -0.04 1.41 1.33 2f1dH1 THR 65 H 0.02 0.24 0.25 -0.55 8.28 8.23 2f1dH1 THR 65 HA 0.02 0.09 0.77 -0.75 4.39 4.52 2f1dH1 THR 65 HB 0.02 -0.03 0.15 -0.04 4.32 4.42 2f1dH1 THR 65 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 2f1dH1 GLY 66 H 0.05 0.16 0.19 -0.55 8.43 8.28 2f1dH1 GLY 66 HA2 0.07 0.51 1.12 -0.51 4.01 5.20 2f1dH1 GLY 66 HA3 0.07 -0.14 0.30 -0.51 4.01 3.73 2f1dH1 ASP 67 H 0.10 0.07 0.14 -0.55 8.40 8.16 2f1dH1 ASP 67 HA 0.24 0.21 0.39 -0.75 4.63 4.72 2f1dH1 ASP 67 HB2 -0.06 -0.11 0.07 -0.04 2.71 2.56 2f1dH1 ASP 67 HB3 -0.15 -0.03 0.28 -0.04 2.70 2.76 2f1dH1 VAL 68 H 0.11 0.23 -0.70 -0.55 8.24 7.33 2f1dH1 VAL 68 HA 0.02 0.26 0.18 -0.75 4.13 3.84 2f1dH1 VAL 68 HB 0.07 0.05 0.10 -0.04 2.12 2.30 2f1dH1 VAL 68 HG13 0.05 0.02 -0.04 -0.04 0.97 0.95 2f1dH1 VAL 68 HG23 0.05 -0.04 0.03 -0.04 0.95 0.95 2f1dH1 HIS 69 H 0.42 0.04 -0.27 -0.55 8.41 8.05 2f1dH1 HIS 69 HA -0.00 0.04 0.56 -0.75 4.63 4.48 2f1dH1 HIS 69 HB2 0.00 0.02 0.07 -0.04 3.26 3.31 2f1dH1 HIS 69 HB3 0.00 -0.03 0.11 -0.04 3.20 3.24 2f1dH1 HIS 69 HD2 0.00 0.01 -0.02 -0.04 6.97 6.92 2f1dH1 HIS 69 HE1 0.02 -0.02 0.07 -0.04 7.75 7.77 2f1dH1 ILE 70 H -0.54 0.63 0.12 -0.55 8.25 7.92 2f1dH1 ILE 70 HA -0.19 0.09 0.61 -0.75 4.18 3.93 2f1dH1 ILE 70 HB -0.28 -0.15 0.19 -0.04 1.89 1.61 2f1dH1 ILE 70 HG12 -0.26 0.03 0.06 -0.04 1.49 1.28 2f1dH1 ILE 70 HG13 -0.85 0.03 0.14 -0.04 1.21 0.49 2f1dH1 ILE 70 HG23 -0.16 -0.02 -0.07 -0.04 0.93 0.64 2f1dH1 ILE 70 HD13 -0.09 -0.02 0.07 -0.04 0.88 0.79 2f1dH1 ASP 71 H -0.15 0.32 0.00 -0.55 8.40 8.02 2f1dH1 ASP 71 HA -0.07 0.22 0.67 -0.75 4.63 4.69 2f1dH1 ASP 71 HB2 -0.21 0.10 -0.17 -0.04 2.71 2.40 2f1dH1 ASP 71 HB3 -0.18 -0.29 -0.05 -0.04 2.70 2.14 2f1dH1 ASP 72 H -0.02 0.21 0.16 -0.55 8.40 8.20 2f1dH1 ASP 72 HA 0.02 0.22 0.80 -0.75 4.63 4.90 2f1dH1 ASP 72 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 2f1dH1 ASP 72 HB3 0.10 -0.04 0.12 -0.04 2.70 2.84 2f1dH1 HIS 73 H 0.00 0.10 -0.11 -0.55 8.41 7.85 2f1dH1 HIS 73 HA -0.07 0.08 0.21 -0.75 4.63 4.11 2f1dH1 HIS 73 HB2 -0.10 0.03 0.11 -0.04 3.26 3.25 2f1dH1 HIS 73 HB3 -0.21 -0.02 0.08 -0.04 3.20 3.00 2f1dH1 HIS 73 HD2 0.00 -0.03 -0.02 -0.04 6.97 6.88 2f1dH1 HIS 73 HE1 0.29 0.08 -0.07 -0.04 7.75 8.00 2f1dH1 HIS 74 H -0.12 0.15 -0.09 -0.55 8.41 7.80 2f1dH1 HIS 74 HA 0.04 0.13 0.32 -0.75 4.63 4.37 2f1dH1 HIS 74 HB2 0.03 -0.06 -0.01 -0.04 3.26 3.17 2f1dH1 HIS 74 HB3 0.03 0.04 -0.02 -0.04 3.20 3.20 2f1dH1 HIS 74 HD2 0.17 -0.01 -0.06 -0.04 6.97 7.03 2f1dH1 HIS 74 HE1 -0.02 0.09 0.01 -0.04 7.75 7.78 2f1dH1 THR 75 H 0.06 0.09 -0.43 -0.55 8.28 7.45 2f1dH1 THR 75 HA 0.05 0.08 0.34 -0.75 4.39 4.11 2f1dH1 THR 75 HB 0.04 0.11 -0.04 -0.04 4.32 4.40 2f1dH1 THR 75 HG23 0.04 0.03 -0.09 -0.04 1.22 1.15 2f1dH1 ASN 76 H -0.00 0.49 -0.13 -0.55 8.53 8.34 2f1dH1 ASN 76 HA 0.09 0.01 0.39 -0.75 4.76 4.50 2f1dH1 ASN 76 HB2 0.06 -0.00 0.05 -0.04 2.88 2.94 2f1dH1 ASN 76 HB3 -0.15 0.11 0.09 -0.04 2.79 2.80 2f1dH1 ASN 76 HD21 0.16 0.12 -0.06 -0.04 7.03 7.22 2f1dH1 ASN 76 HD22 -0.17 0.04 -0.26 -0.04 7.74 7.30 2f1dH1 GLU 77 H -0.16 0.43 -0.20 -0.55 8.60 8.12 2f1dH1 GLU 77 HA -0.27 0.10 0.27 -0.75 4.29 3.64 2f1dH1 GLU 77 HB2 -0.61 -0.01 0.02 -0.04 2.09 1.45 2f1dH1 GLU 77 HB3 -0.12 0.01 0.08 -0.04 1.99 1.92 2f1dH1 GLU 77 HG2 -0.06 0.01 -0.24 -0.04 2.34 2.01 2f1dH1 GLU 77 HG3 -0.13 0.03 -0.01 -0.04 2.34 2.19 2f1dH1 ASP 78 H -0.03 0.47 -0.10 -0.55 8.40 8.19 2f1dH1 ASP 78 HA -0.04 0.08 0.41 -0.75 4.63 4.33 2f1dH1 ASP 78 HB2 0.01 0.05 0.09 -0.04 2.71 2.82 2f1dH1 ASP 78 HB3 -0.00 0.01 -0.05 -0.04 2.70 2.61 2f1dH1 ILE 79 H -0.00 0.46 -0.24 -0.55 8.25 7.92 2f1dH1 ILE 79 HA -0.00 0.07 0.52 -0.75 4.18 4.02 2f1dH1 ILE 79 HB 0.08 0.09 0.08 -0.04 1.89 2.10 2f1dH1 ILE 79 HG12 0.02 -0.01 -0.04 -0.04 1.49 1.42 2f1dH1 ILE 79 HG13 0.02 -0.03 -0.00 -0.04 1.21 1.15 2f1dH1 ILE 79 HG23 0.10 -0.01 -0.20 -0.04 0.93 0.78 2f1dH1 ILE 79 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 2f1dH1 ALA 80 H -0.07 0.39 -0.26 -0.55 8.40 7.91 2f1dH1 ALA 80 HA -0.54 -0.00 0.34 -0.75 4.34 3.38 2f1dH1 ALA 80 HB3 -0.39 0.09 0.15 -0.04 1.41 1.22 2f1dH1 LEU 81 H -0.11 0.38 -0.26 -0.55 8.37 7.84 2f1dH1 LEU 81 HA -0.10 0.19 0.35 -0.75 4.35 4.03 2f1dH1 LEU 81 HB2 -0.05 -0.01 0.07 -0.04 1.64 1.62 2f1dH1 LEU 81 HB3 -0.04 -0.01 -0.00 -0.04 1.64 1.54 2f1dH1 LEU 81 HG -0.06 0.09 0.01 -0.04 1.64 1.64 2f1dH1 LEU 81 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.74 2f1dH1 LEU 81 HD23 -0.03 0.07 0.04 -0.04 0.89 0.92 2f1dH1 ALA 82 H -0.06 0.35 -0.36 -0.55 8.40 7.78 2f1dH1 ALA 82 HA -0.03 0.06 0.47 -0.75 4.34 4.10 2f1dH1 ALA 82 HB3 -0.01 0.02 0.03 -0.04 1.41 1.40 2f1dH1 ILE 83 H -0.07 0.48 -0.24 -0.55 8.25 7.87 2f1dH1 ILE 83 HA -0.02 0.03 0.29 -0.75 4.18 3.72 2f1dH1 ILE 83 HB -0.12 0.12 0.06 -0.04 1.89 1.91 2f1dH1 ILE 83 HG12 0.03 -0.01 -0.09 -0.04 1.49 1.38 2f1dH1 ILE 83 HG13 0.01 0.03 -0.05 -0.04 1.21 1.16 2f1dH1 ILE 83 HG23 0.00 -0.00 -0.25 -0.04 0.93 0.64 2f1dH1 ILE 83 HD13 0.17 -0.03 -0.15 -0.04 0.88 0.83 2f1dH1 GLY 84 H -0.09 0.32 -0.33 -0.55 8.43 7.77 2f1dH1 GLY 84 HA2 -0.05 0.05 0.35 -0.51 4.01 3.85 2f1dH1 GLY 84 HA3 -0.07 0.14 0.18 -0.51 4.01 3.76 2f1dH1 THR 85 H -0.04 0.35 -0.22 -0.55 8.28 7.82 2f1dH1 THR 85 HA -0.02 0.20 0.57 -0.75 4.39 4.38 2f1dH1 THR 85 HB -0.02 0.04 0.03 -0.04 4.32 4.32 2f1dH1 THR 85 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.19 2f1dH1 ALA 86 H -0.03 0.44 -0.35 -0.55 8.40 7.91 2f1dH1 ALA 86 HA -0.01 0.02 0.27 -0.75 4.34 3.86 2f1dH1 ALA 86 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.33 2f1dH1 LEU 87 H -0.04 0.23 -0.54 -0.55 8.37 7.48 2f1dH1 LEU 87 HA -0.06 0.02 0.42 -0.75 4.35 3.97 2f1dH1 LEU 87 HB2 -0.05 0.15 0.11 -0.04 1.64 1.81 2f1dH1 LEU 87 HB3 -0.04 0.10 -0.03 -0.04 1.64 1.63 2f1dH1 LEU 87 HG -0.10 0.01 -0.04 -0.04 1.64 1.47 2f1dH1 LEU 87 HD13 -0.18 -0.02 -0.12 -0.04 0.93 0.56 2f1dH1 LEU 87 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.67 2f1dH1 LEU 88 H -0.03 0.37 -0.18 -0.55 8.37 7.99 2f1dH1 LEU 88 HA -0.02 0.08 0.35 -0.75 4.35 4.00 2f1dH1 LEU 88 HB2 -0.02 0.19 0.25 -0.04 1.64 2.02 2f1dH1 LEU 88 HB3 -0.02 0.01 0.20 -0.04 1.64 1.78 2f1dH1 LEU 88 HG -0.01 -0.05 -0.10 -0.04 1.64 1.43 2f1dH1 LEU 88 HD13 -0.02 0.03 0.03 -0.04 0.93 0.92 2f1dH1 LEU 88 HD23 -0.01 0.00 0.01 -0.04 0.89 0.84 2f1dH1 LYS 89 H -0.02 0.37 -0.26 -0.55 8.42 7.95 2f1dH1 LYS 89 HA -0.01 0.03 0.41 -0.75 4.32 4.00 2f1dH1 LYS 89 HB2 -0.01 -0.01 0.15 -0.04 1.87 1.95 2f1dH1 LYS 89 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 2f1dH1 LYS 89 HG2 -0.01 -0.07 0.08 -0.04 1.46 1.42 2f1dH1 LYS 89 HG3 -0.01 0.08 0.12 -0.04 1.46 1.61 2f1dH1 LYS 89 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.56 2f1dH1 LYS 89 HD3 -0.01 -0.08 0.06 -0.04 1.68 1.61 2f1dH1 LYS 89 HE2 -0.00 0.01 0.15 -0.04 2.99 3.11 2f1dH1 LYS 89 HE3 -0.01 -0.06 0.07 -0.04 2.99 2.96 2f1dH1 ALA 90 H -0.02 0.35 -0.17 -0.55 8.40 8.01 2f1dH1 ALA 90 HA -0.01 -0.04 0.10 -0.75 4.34 3.64 2f1dH1 ALA 90 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 2f1dH1 LEU 91 H -0.02 0.30 -0.74 -0.55 8.37 7.37 2f1dH1 LEU 91 HA -0.01 0.03 0.50 -0.75 4.35 4.12 2f1dH1 LEU 91 HB2 -0.02 0.25 0.10 -0.04 1.64 1.93 2f1dH1 LEU 91 HB3 -0.01 -0.10 -0.03 -0.04 1.64 1.45 2f1dH1 LEU 91 HG -0.03 0.03 -0.06 -0.04 1.64 1.54 2f1dH1 LEU 91 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 2f1dH1 LEU 91 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 2f1dH1 GLY 92 H -0.01 0.35 -0.00 -0.55 8.43 8.22 2f1dH1 GLY 92 HA2 -0.01 0.01 0.40 -0.51 4.01 3.90 2f1dH1 GLY 92 HA3 -0.00 -0.06 0.44 -0.51 4.01 3.87 2f1dH1 GLU 93 H -0.00 0.10 0.26 -0.55 8.60 8.42 2f1dH1 GLU 93 HA -0.00 0.19 0.62 -0.75 4.29 4.34 2f1dH1 ARG 94 H -0.00 0.44 -0.08 -0.55 8.46 8.26 2f1dH1 ARG 94 HA -0.00 0.10 0.27 -0.75 4.34 3.95 2f1dH1 ARG 94 HB2 -0.01 0.08 -0.14 -0.04 1.90 1.80 2f1dH1 ARG 94 HB3 -0.01 -0.02 0.13 -0.04 1.80 1.86 2f1dH1 ARG 94 HG2 -0.01 0.05 -0.20 -0.04 1.67 1.47 2f1dH1 ARG 94 HG3 -0.01 0.02 -0.29 -0.04 1.67 1.36 2f1dH1 ARG 94 HD2 -0.03 0.02 -0.00 -0.04 3.22 3.16 2f1dH1 ARG 94 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.08 2f1dH1 LYS 95 H 0.00 0.05 -0.08 -0.55 8.42 7.84 2f1dH1 LYS 95 HA 0.01 0.11 0.55 -0.75 4.32 4.24 2f1dH1 GLY 96 H 0.01 0.19 0.28 -0.55 8.43 8.37 2f1dH1 GLY 96 HA2 0.02 0.00 0.36 -0.51 4.01 3.87 2f1dH1 GLY 96 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 2f1dH1 ILE 97 H 0.02 0.16 -0.01 -0.55 8.25 7.87 2f1dH1 ILE 97 HA 0.02 0.15 0.90 -0.75 4.18 4.50 2f1dH1 ILE 97 HB 0.02 0.25 0.03 -0.04 1.89 2.15 2f1dH1 ILE 97 HG12 0.01 0.07 -0.14 -0.04 1.49 1.39 2f1dH1 ILE 97 HG13 0.01 -0.08 -0.07 -0.04 1.21 1.03 2f1dH1 ILE 97 HG23 0.01 -0.00 -0.30 -0.04 0.93 0.60 2f1dH1 ILE 97 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.82 2f1dH1 ASN 98 H 0.03 0.46 0.01 -0.55 8.53 8.49 2f1dH1 ASN 98 HA 0.07 -0.07 0.32 -0.75 4.76 4.33 2f1dH1 ASN 98 HB2 0.05 0.23 0.10 -0.04 2.88 3.22 2f1dH1 ASN 98 HB3 0.09 -0.02 -0.14 -0.04 2.79 2.68 2f1dH1 ASN 98 HD21 0.03 -0.14 -0.01 -0.04 7.03 6.86 2f1dH1 ASN 98 HD22 0.04 0.32 -0.02 -0.04 7.74 8.04 2f1dH1 ARG 99 H 0.02 0.51 -0.25 -0.55 8.46 8.19 2f1dH1 ARG 99 HA -0.06 0.01 0.36 -0.75 4.34 3.90 2f1dH1 ARG 99 HB2 0.04 0.15 -0.25 -0.04 1.90 1.80 2f1dH1 ARG 99 HB3 -0.13 -0.04 0.16 -0.04 1.80 1.75 2f1dH1 ARG 99 HG2 -0.19 -0.13 0.11 -0.04 1.67 1.42 2f1dH1 ARG 99 HG3 -0.06 0.05 0.08 -0.04 1.67 1.70 2f1dH1 ARG 99 HD2 -0.04 0.03 0.04 -0.04 3.22 3.20 2f1dH1 ARG 99 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2f1dH1 PHE 100 H 0.28 0.57 -0.21 -0.55 8.34 8.43 2f1dH1 PHE 100 HA 0.04 0.14 0.95 -0.75 4.62 5.00 2f1dH1 PHE 100 HB2 0.04 0.01 0.14 -0.04 3.15 3.30 2f1dH1 PHE 100 HB3 0.05 0.03 -0.05 -0.04 3.06 3.05 2f1dH1 PHE 100 HD2 0.04 0.15 0.07 -0.04 7.28 7.50 2f1dH1 PHE 100 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.34 2f1dH1 PHE 100 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 2f1dH1 GLY 101 H 0.12 0.26 0.13 -0.55 8.43 8.39 2f1dH1 GLY 101 HA2 0.12 0.16 0.79 -0.51 4.01 4.57 2f1dH1 GLY 101 HA3 0.09 0.18 0.37 -0.51 4.01 4.14 2f1dH1 ASP 102 H 0.14 0.18 0.05 -0.55 8.40 8.22 2f1dH1 ASP 102 HA 0.14 0.13 0.70 -0.75 4.63 4.85 2f1dH1 ASP 102 HB2 0.16 0.13 -0.10 -0.04 2.71 2.85 2f1dH1 ASP 102 HB3 0.15 -0.02 0.04 -0.04 2.70 2.83 2f1dH1 PHE 103 H 0.22 0.43 0.23 -0.55 8.34 8.67 2f1dH1 PHE 103 HA 0.10 0.19 1.01 -0.75 4.62 5.16 2f1dH1 PHE 103 HB2 0.06 -0.02 -0.21 -0.04 3.15 2.93 2f1dH1 PHE 103 HB3 0.06 0.02 0.01 -0.04 3.06 3.12 2f1dH1 PHE 103 HD2 0.05 0.01 -0.01 -0.04 7.28 7.29 2f1dH1 PHE 103 HE2 0.04 -0.03 -0.01 -0.04 7.38 7.34 2f1dH1 PHE 103 HZ 0.03 -0.03 0.03 -0.04 7.32 7.31 2f1dH1 THR 104 H -0.74 0.23 0.17 -0.55 8.28 7.40 2f1dH1 THR 104 HA -0.07 0.28 1.13 -0.75 4.39 4.98 2f1dH1 THR 104 HB -0.25 -0.01 0.16 -0.04 4.32 4.17 2f1dH1 THR 104 HG23 -0.12 -0.00 -0.24 -0.04 1.22 0.82 2f1dH1 ALA 105 H -0.08 0.45 0.30 -0.55 8.40 8.51 2f1dH1 ALA 105 HA -0.15 0.23 0.95 -0.75 4.34 4.62 2f1dH1 ALA 105 HB3 0.14 0.01 0.02 -0.04 1.41 1.54 2f1dH1 PRO 106 HA -0.02 0.13 0.80 -0.51 4.44 4.84 2f1dH1 PRO 106 HB2 -0.02 0.00 0.01 -0.04 2.28 2.23 2f1dH1 PRO 106 HB3 -0.02 0.06 0.10 -0.04 2.02 2.11 2f1dH1 PRO 106 HG2 0.00 -0.03 0.06 -0.04 2.03 2.02 2f1dH1 PRO 106 HG3 -0.02 0.05 0.07 -0.04 2.03 2.08 2f1dH1 PRO 106 HD2 0.02 0.08 0.27 -0.04 3.68 4.00 2f1dH1 PRO 106 HD3 -0.07 0.22 0.21 -0.04 3.65 3.97 2f1dH1 LEU 107 H -0.02 0.39 -0.11 -0.55 8.37 8.08 2f1dH1 LEU 107 HA -0.07 0.10 0.23 -0.75 4.35 3.86 2f1dH1 LEU 107 HB2 -0.05 0.13 0.12 -0.04 1.64 1.80 2f1dH1 LEU 107 HB3 -0.03 0.02 0.13 -0.04 1.64 1.72 2f1dH1 LEU 107 HG -0.36 -0.18 -0.00 -0.04 1.64 1.05 2f1dH1 LEU 107 HD13 -0.26 0.02 -0.11 -0.04 0.93 0.53 2f1dH1 LEU 107 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.84 2f1dH1 ASP 108 H -0.08 0.18 0.00 -0.55 8.40 7.96 2f1dH1 ASP 108 HA -0.03 0.09 0.33 -0.75 4.63 4.27 2f1dH1 ASP 108 HB2 -0.25 0.00 0.07 -0.04 2.71 2.48 2f1dH1 ASP 108 HB3 0.02 -0.01 0.24 -0.04 2.70 2.91 2f1dH1 GLU 109 H 0.09 0.03 0.27 -0.55 8.60 8.44 2f1dH1 GLU 109 HA 0.03 0.16 0.23 -0.75 4.29 3.94 2f1dH1 GLU 109 HB2 0.04 0.08 0.10 -0.04 2.09 2.27 2f1dH1 GLU 109 HB3 0.08 -0.02 0.16 -0.04 1.99 2.17 2f1dH1 GLU 109 HG2 0.07 -0.00 -0.29 -0.04 2.34 2.08 2f1dH1 GLU 109 HG3 0.06 0.03 0.04 -0.04 2.34 2.43 2f1dH1 ALA 110 H 0.06 0.24 -0.17 -0.55 8.40 7.99 2f1dH1 ALA 110 HA 0.03 0.15 0.23 -0.75 4.34 3.99 2f1dH1 ALA 110 HB3 0.07 -0.02 -0.03 -0.04 1.41 1.39 2f1dH1 LEU 111 H 0.01 0.42 0.13 -0.55 8.37 8.39 2f1dH1 LEU 111 HA -0.01 0.15 0.62 -0.75 4.35 4.35 2f1dH1 LEU 111 HB2 -0.01 0.14 -0.34 -0.04 1.64 1.38 2f1dH1 LEU 111 HB3 -0.01 -0.12 0.01 -0.04 1.64 1.48 2f1dH1 LEU 111 HG -0.04 -0.01 -0.28 -0.04 1.64 1.28 2f1dH1 LEU 111 HD13 -0.06 0.02 -0.23 -0.04 0.93 0.63 2f1dH1 LEU 111 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.69 2f1dH1 ILE 112 H -0.01 0.55 0.23 -0.55 8.25 8.48 2f1dH1 ILE 112 HA 0.00 0.24 1.15 -0.75 4.18 4.82 2f1dH1 ILE 112 HB 0.01 0.09 -0.05 -0.04 1.89 1.90 2f1dH1 ILE 112 HG12 0.01 -0.05 -0.19 -0.04 1.49 1.23 2f1dH1 ILE 112 HG13 0.01 0.04 -0.21 -0.04 1.21 1.01 2f1dH1 ILE 112 HG23 -0.05 -0.02 -0.13 -0.04 0.93 0.69 2f1dH1 ILE 112 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.69 2f1dH1 HIS 113 H 0.05 0.47 0.26 -0.55 8.41 8.65 2f1dH1 HIS 113 HA -0.03 0.26 1.06 -0.75 4.63 5.16 2f1dH1 HIS 113 HB2 -0.04 -0.02 -0.07 -0.04 3.26 3.09 2f1dH1 HIS 113 HB3 -0.03 -0.03 0.18 -0.04 3.20 3.28 2f1dH1 HIS 113 HD2 -0.01 0.03 -0.37 -0.04 6.97 6.57 2f1dH1 HIS 113 HE1 0.01 -0.01 -0.12 -0.04 7.75 7.59 2f1dH1 VAL 114 H 0.01 0.39 0.21 -0.55 8.24 8.30 2f1dH1 VAL 114 HA -0.12 0.32 1.03 -0.75 4.13 4.61 2f1dH1 VAL 114 HB 0.11 0.06 -0.13 -0.04 2.12 2.12 2f1dH1 VAL 114 HG13 0.18 -0.03 -0.15 -0.04 0.97 0.94 2f1dH1 VAL 114 HG23 0.00 -0.03 -0.07 -0.04 0.95 0.81 2f1dH1 SER 115 H -0.05 0.42 0.20 -0.55 8.46 8.48 2f1dH1 SER 115 HA 0.05 0.15 0.77 -0.75 4.49 4.70 2f1dH1 SER 115 HB2 -0.36 -0.03 -0.23 -0.04 3.95 3.29 2f1dH1 SER 115 HB3 0.03 -0.07 0.18 -0.04 3.93 4.03 2f1dH1 LEU 116 H 0.10 0.12 0.07 -0.55 8.37 8.11 2f1dH1 LEU 116 HA 0.09 0.38 1.12 -0.75 4.35 5.19 2f1dH1 LEU 116 HB2 0.08 -0.03 0.09 -0.04 1.64 1.73 2f1dH1 LEU 116 HB3 0.13 -0.14 0.01 -0.04 1.64 1.60 2f1dH1 LEU 116 HG 0.08 -0.04 -0.10 -0.04 1.64 1.54 2f1dH1 LEU 116 HD13 0.01 0.01 -0.30 -0.04 0.93 0.62 2f1dH1 LEU 116 HD23 0.12 -0.01 -0.13 -0.04 0.89 0.83 2f1dH1 ASP 117 H -0.00 0.21 0.26 -0.55 8.40 8.32 2f1dH1 ASP 117 HA -0.34 0.23 0.77 -0.75 4.63 4.53 2f1dH1 ASP 117 HB2 -0.07 0.11 -0.09 -0.04 2.71 2.63 2f1dH1 ASP 117 HB3 -0.02 -0.05 0.09 -0.04 2.70 2.67 2f1dH1 LEU 118 H -0.24 0.58 0.19 -0.55 8.37 8.35 2f1dH1 LEU 118 HA -0.06 -0.02 0.59 -0.75 4.35 4.11 2f1dH1 LEU 118 HB2 -0.10 0.05 0.27 -0.04 1.64 1.82 2f1dH1 LEU 118 HB3 -0.06 0.04 0.11 -0.04 1.64 1.70 2f1dH1 LEU 118 HG -0.06 0.10 0.05 -0.04 1.64 1.69 2f1dH1 LEU 118 HD13 -0.03 0.02 -0.09 -0.04 0.93 0.79 2f1dH1 LEU 118 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.68 2f1dH1 SER 119 H -0.06 0.23 0.43 -0.55 8.46 8.52 2f1dH1 SER 119 HA -0.08 0.14 0.13 -0.75 4.49 3.92 2f1dH1 SER 119 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.91 2f1dH1 SER 119 HB3 -0.06 -0.02 -0.06 -0.04 3.93 3.74 2f1dH1 GLY 120 H -0.03 0.36 0.10 -0.55 8.43 8.31 2f1dH1 GLY 120 HA2 -0.01 0.04 0.41 -0.51 4.01 3.94 2f1dH1 GLY 120 HA3 -0.01 0.06 0.65 -0.51 4.01 4.20 2f1dH1 ARG 121 H -0.01 0.06 -0.49 -0.55 8.46 7.47 2f1dH1 ARG 121 HA 0.01 0.20 0.79 -0.75 4.34 4.59 2f1dH1 ARG 121 HB2 0.01 -0.06 -0.06 -0.04 1.90 1.75 2f1dH1 ARG 121 HB3 0.02 -0.01 -0.15 -0.04 1.80 1.63 2f1dH1 ARG 121 HG2 0.01 0.04 -0.14 -0.04 1.67 1.53 2f1dH1 ARG 121 HG3 0.00 0.17 -0.36 -0.04 1.67 1.44 2f1dH1 ARG 121 HD2 0.01 -0.05 -0.07 -0.04 3.22 3.07 2f1dH1 ARG 121 HD3 0.01 0.00 -0.06 -0.04 3.22 3.13 2f1dH1 PRO 122 HA 0.02 0.29 0.36 -0.51 4.44 4.60 2f1dH1 PRO 122 HB2 0.01 -0.07 -0.06 -0.04 2.28 2.11 2f1dH1 PRO 122 HB3 -0.00 0.15 0.06 -0.04 2.02 2.18 2f1dH1 PRO 122 HG2 0.02 -0.03 0.13 -0.04 2.03 2.11 2f1dH1 PRO 122 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 2f1dH1 PRO 122 HD2 0.02 0.07 0.15 -0.04 3.68 3.88 2f1dH1 PRO 122 HD3 0.01 0.22 0.13 -0.04 3.65 3.97 2f1dH1 TYR 123 H 0.07 0.55 0.44 -0.55 8.29 8.79 2f1dH1 TYR 123 HA -0.03 0.04 0.31 -0.75 4.56 4.13 2f1dH1 TYR 123 HB2 -0.01 0.13 0.01 -0.04 3.06 3.15 2f1dH1 TYR 123 HB3 -0.05 -0.03 0.05 -0.04 2.98 2.91 2f1dH1 TYR 123 HD2 -0.11 0.00 -0.12 -0.04 7.15 6.88 2f1dH1 TYR 123 HE2 0.14 -0.05 -0.09 -0.04 6.85 6.82 2f1dH1 LEU 124 H -0.60 0.19 0.11 -0.55 8.37 7.53 2f1dH1 LEU 124 HA -0.27 0.35 0.91 -0.75 4.35 4.58 2f1dH1 LEU 124 HB2 -0.14 0.06 -0.00 -0.04 1.64 1.51 2f1dH1 LEU 124 HB3 -0.22 -0.06 0.10 -0.04 1.64 1.41 2f1dH1 LEU 124 HG -0.10 -0.06 -0.58 -0.04 1.64 0.86 2f1dH1 LEU 124 HD13 -0.07 0.06 -0.12 -0.04 0.93 0.75 2f1dH1 LEU 124 HD23 -0.14 -0.03 -0.18 -0.04 0.89 0.50 2f1dH1 GLY 125 H -0.25 0.68 0.30 -0.55 8.43 8.62 2f1dH1 GLY 125 HA2 -0.03 0.13 0.88 -0.51 4.01 4.47 2f1dH1 GLY 125 HA3 0.28 0.03 0.39 -0.51 4.01 4.20 2f1dH1 TYR 126 H 0.08 0.25 0.04 -0.55 8.29 8.12 2f1dH1 TYR 126 HA -0.08 0.16 0.97 -0.75 4.56 4.85 2f1dH1 TYR 126 HB2 -0.11 0.03 -0.23 -0.04 3.06 2.71 2f1dH1 TYR 126 HB3 -0.06 0.02 0.12 -0.04 2.98 3.02 2f1dH1 TYR 126 HD2 -0.11 0.06 -0.05 -0.04 7.15 7.00 2f1dH1 TYR 126 HE2 -0.06 0.03 -0.10 -0.04 6.85 6.68 2f1dH1 ASN 127 H -0.27 0.50 0.07 -0.55 8.53 8.28 2f1dH1 ASN 127 HA -0.08 0.16 0.70 -0.75 4.76 4.79 2f1dH1 ASN 127 HB2 -0.07 -0.03 0.31 -0.04 2.88 3.06 2f1dH1 ASN 127 HB3 -0.04 0.02 0.12 -0.04 2.79 2.86 2f1dH1 ASN 127 HD21 0.06 -0.02 -0.15 -0.04 7.03 6.89 2f1dH1 ASN 127 HD22 0.02 0.07 -0.16 -0.04 7.74 7.62 2f1dH1 LEU 128 H -0.41 0.32 -0.11 -0.55 8.37 7.61 2f1dH1 LEU 128 HA -0.20 0.12 0.74 -0.75 4.35 4.26 2f1dH1 LEU 128 HB2 -1.17 -0.05 -0.15 -0.04 1.64 0.23 2f1dH1 LEU 128 HB3 -0.43 -0.02 -0.08 -0.04 1.64 1.07 2f1dH1 LEU 128 HG -0.14 0.03 -0.14 -0.04 1.64 1.36 2f1dH1 LEU 128 HD13 -0.26 0.01 -0.25 -0.04 0.93 0.40 2f1dH1 LEU 128 HD23 -0.00 -0.00 -0.18 -0.04 0.89 0.67 2f1dH1 GLU 129 H -0.06 0.25 0.02 -0.55 8.60 8.26 2f1dH1 GLU 129 HA 0.01 0.16 0.85 -0.75 4.29 4.55 2f1dH1 ILE 130 H 0.04 0.21 -0.07 -0.55 8.25 7.88 2f1dH1 ILE 130 HA 0.03 0.15 0.61 -0.75 4.18 4.21 2f1dH1 ILE 130 HB 0.06 0.03 0.10 -0.04 1.89 2.03 2f1dH1 ILE 130 HG12 0.07 -0.02 -0.09 -0.04 1.49 1.41 2f1dH1 ILE 130 HG13 0.06 -0.02 -0.25 -0.04 1.21 0.95 2f1dH1 ILE 130 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 2f1dH1 ILE 130 HD13 0.15 -0.00 -0.07 -0.04 0.88 0.92 2f1dH1 PRO 131 HA 0.01 0.12 0.13 -0.51 4.44 4.19 2f1dH1 PRO 131 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 2f1dH1 PRO 131 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 2f1dH1 PRO 131 HG2 0.01 -0.08 0.08 -0.04 2.03 2.00 2f1dH1 PRO 131 HG3 0.01 0.15 0.14 -0.04 2.03 2.29 2f1dH1 PRO 131 HD2 0.02 -0.09 0.12 -0.04 3.68 3.69 2f1dH1 PRO 131 HD3 0.02 0.32 0.23 -0.04 3.65 4.18 2f1dH1 THR 132 H 0.01 0.07 -0.32 -0.55 8.28 7.49 2f1dH1 THR 132 HA -0.00 0.26 0.96 -0.75 4.39 4.85 2f1dH1 THR 132 HB -0.01 -0.05 0.11 -0.04 4.32 4.33 2f1dH1 THR 132 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.10 2f1dH1 GLN 133 H -0.01 0.18 0.16 -0.55 8.47 8.25 2f1dH1 GLN 133 HA -0.02 0.12 0.54 -0.75 4.36 4.25 2f1dH1 GLN 133 HB2 -0.02 0.03 0.10 -0.04 2.15 2.21 2f1dH1 GLN 133 HB3 -0.02 -0.02 0.06 -0.04 2.02 2.00 2f1dH1 GLN 133 HG2 -0.01 0.03 -0.04 -0.04 2.40 2.34 2f1dH1 GLN 133 HG3 -0.01 0.04 0.03 -0.04 2.39 2.41 2f1dH1 GLN 133 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 2f1dH1 GLN 133 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.67 2f1dH1 ARG 134 H -0.03 0.12 -0.05 -0.55 8.46 7.95 2f1dH1 ARG 134 HA -0.06 0.29 0.64 -0.75 4.34 4.46 2f1dH1 ARG 134 HB2 -0.03 -0.07 -0.16 -0.04 1.90 1.60 2f1dH1 ARG 134 HB3 -0.03 0.11 -0.23 -0.04 1.80 1.61 2f1dH1 ARG 134 HG2 -0.02 -0.10 -0.75 -0.04 1.67 0.76 2f1dH1 ARG 134 HG3 -0.05 0.06 -0.30 -0.04 1.67 1.33 2f1dH1 ARG 134 HD2 -0.02 -0.04 -0.16 -0.04 3.22 2.96 2f1dH1 ARG 134 HD3 -0.02 0.05 -0.14 -0.04 3.22 3.07 2f1dH1 VAL 135 H -0.08 0.46 0.00 -0.55 8.24 8.07 2f1dH1 VAL 135 HA -0.07 0.15 0.83 -0.75 4.13 4.28 2f1dH1 VAL 135 HB -0.37 0.00 -0.01 -0.04 2.12 1.71 2f1dH1 VAL 135 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.73 2f1dH1 VAL 135 HG23 -0.53 -0.00 0.00 -0.04 0.95 0.38 2f1dH1 GLY 136 H -0.03 0.22 -0.00 -0.55 8.43 8.07 2f1dH1 GLY 136 HA2 -0.00 0.11 0.30 -0.51 4.01 3.91 2f1dH1 GLY 136 HA3 0.03 0.01 0.68 -0.51 4.01 4.22 2f1dH1 THR 137 H 0.05 0.09 0.15 -0.55 8.28 8.03 2f1dH1 THR 137 HA 0.02 0.26 0.78 -0.75 4.39 4.70 2f1dH1 THR 137 HB 0.03 0.07 0.15 -0.04 4.32 4.52 2f1dH1 THR 137 HG23 0.03 0.02 -0.02 -0.04 1.22 1.20 2f1dH1 TYR 138 H 0.09 0.36 -0.20 -0.55 8.29 7.99 2f1dH1 TYR 138 HA -0.02 0.01 0.35 -0.75 4.56 4.15 2f1dH1 TYR 138 HB2 -0.02 -0.12 0.11 -0.04 3.06 2.99 2f1dH1 TYR 138 HB3 -0.27 0.09 0.13 -0.04 2.98 2.89 2f1dH1 TYR 138 HD2 -0.11 -0.03 -0.10 -0.04 7.15 6.87 2f1dH1 TYR 138 HE2 0.06 0.01 -0.11 -0.04 6.85 6.76 2f1dH1 ASP 139 H -0.24 0.10 0.22 -0.55 8.40 7.94 2f1dH1 ASP 139 HA -0.14 0.27 0.64 -0.75 4.63 4.65 2f1dH1 ASP 139 HB2 -0.12 0.08 0.21 -0.04 2.71 2.83 2f1dH1 ASP 139 HB3 -0.24 -0.13 0.18 -0.04 2.70 2.47 2f1dH1 THR 140 H -0.11 0.63 0.29 -0.55 8.28 8.55 2f1dH1 THR 140 HA -0.09 0.00 0.20 -0.75 4.39 3.76 2f1dH1 THR 140 HB -0.04 0.15 0.10 -0.04 4.32 4.49 2f1dH1 THR 140 HG23 0.03 0.03 -0.12 -0.04 1.22 1.12 2f1dH1 GLN 141 H -0.07 0.12 -0.20 -0.55 8.47 7.77 2f1dH1 GLN 141 HA 0.01 0.13 0.42 -0.75 4.36 4.16 2f1dH1 GLN 141 HB2 -0.02 -0.04 0.01 -0.04 2.15 2.06 2f1dH1 GLN 141 HB3 0.02 0.03 -0.01 -0.04 2.02 2.02 2f1dH1 GLN 141 HG2 0.01 0.06 0.04 -0.04 2.40 2.47 2f1dH1 GLN 141 HG3 -0.01 -0.02 0.06 -0.04 2.39 2.37 2f1dH1 GLN 141 HE21 0.00 0.03 0.00 -0.04 6.97 6.97 2f1dH1 GLN 141 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 2f1dH1 LEU 142 H -0.20 0.38 -0.41 -0.55 8.37 7.59 2f1dH1 LEU 142 HA -0.01 0.02 0.28 -0.75 4.35 3.89 2f1dH1 LEU 142 HB2 -0.64 0.30 0.06 -0.04 1.64 1.32 2f1dH1 LEU 142 HB3 -0.02 -0.02 -0.07 -0.04 1.64 1.49 2f1dH1 LEU 142 HG -0.15 0.01 -0.06 -0.04 1.64 1.40 2f1dH1 LEU 142 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.74 2f1dH1 LEU 142 HD23 -0.24 -0.03 -0.02 -0.04 0.89 0.55 2f1dH1 VAL 143 H 0.08 0.38 -0.37 -0.55 8.24 7.78 2f1dH1 VAL 143 HA 0.33 0.03 0.39 -0.75 4.13 4.12 2f1dH1 VAL 143 HB 0.24 0.10 0.06 -0.04 2.12 2.48 2f1dH1 VAL 143 HG13 0.41 0.01 -0.20 -0.04 0.97 1.16 2f1dH1 VAL 143 HG23 0.36 -0.01 -0.02 -0.04 0.95 1.24 2f1dH1 GLU 144 H -0.05 0.26 -0.12 -0.55 8.60 8.14 2f1dH1 GLU 144 HA -0.73 0.07 0.43 -0.75 4.29 3.30 2f1dH1 GLU 144 HB2 -0.47 0.01 0.12 -0.04 2.09 1.71 2f1dH1 GLU 144 HB3 -0.20 0.05 0.10 -0.04 1.99 1.90 2f1dH1 GLU 144 HG2 -0.32 -0.01 -0.10 -0.04 2.34 1.86 2f1dH1 GLU 144 HG3 -1.06 -0.01 0.01 -0.04 2.34 1.24 2f1dH1 HIS 145 H 0.06 0.26 -0.22 -0.55 8.41 7.96 2f1dH1 HIS 145 HA -0.07 0.06 0.18 -0.75 4.63 4.04 2f1dH1 HIS 145 HB2 -0.06 0.02 0.02 -0.04 3.26 3.20 2f1dH1 HIS 145 HB3 -0.09 0.01 -0.02 -0.04 3.20 3.05 2f1dH1 HIS 145 HD2 -0.01 -0.04 -0.06 -0.04 6.97 6.82 2f1dH1 HIS 145 HE1 -0.03 0.05 -0.04 -0.04 7.75 7.68 2f1dH1 PHE 146 H 0.22 0.65 -0.19 -0.55 8.34 8.47 2f1dH1 PHE 146 HA -0.08 0.03 0.44 -0.75 4.62 4.26 2f1dH1 PHE 146 HB2 0.01 -0.05 0.06 -0.04 3.15 3.14 2f1dH1 PHE 146 HB3 -0.07 0.11 0.15 -0.04 3.06 3.22 2f1dH1 PHE 146 HD2 -0.70 0.03 -0.09 -0.04 7.28 6.48 2f1dH1 PHE 146 HE2 -0.33 0.01 -0.15 -0.04 7.38 6.87 2f1dH1 PHE 146 HZ 0.01 0.04 -0.13 -0.04 7.32 7.20 2f1dH1 PHE 147 H 0.24 0.45 -0.13 -0.55 8.34 8.36 2f1dH1 PHE 147 HA -0.18 0.01 0.26 -0.75 4.62 3.96 2f1dH1 PHE 147 HB2 -0.12 0.13 0.12 -0.04 3.15 3.24 2f1dH1 PHE 147 HB3 -0.15 0.00 -0.07 -0.04 3.06 2.81 2f1dH1 PHE 147 HD2 -0.25 0.18 -0.02 -0.04 7.28 7.15 2f1dH1 PHE 147 HE2 -1.29 -0.02 -0.10 -0.04 7.38 5.93 2f1dH1 PHE 147 HZ -1.40 -0.01 -0.17 -0.04 7.32 5.70 2f1dH1 GLN 148 H 0.01 0.59 -0.17 -0.55 8.47 8.36 2f1dH1 GLN 148 HA -0.07 0.06 0.52 -0.75 4.36 4.12 2f1dH1 GLN 148 HB2 -0.12 0.02 0.00 -0.04 2.15 2.01 2f1dH1 GLN 148 HB3 -0.05 0.03 0.05 -0.04 2.02 2.01 2f1dH1 GLN 148 HG2 -0.16 -0.04 -0.07 -0.04 2.40 2.09 2f1dH1 GLN 148 HG3 -0.08 -0.00 -0.19 -0.04 2.39 2.07 2f1dH1 GLN 148 HE21 -0.11 -0.01 -0.02 -0.04 6.97 6.78 2f1dH1 GLN 148 HE22 -0.07 -0.04 0.04 -0.04 7.69 7.58 2f1dH1 SER 149 H -0.02 0.54 -0.21 -0.55 8.46 8.22 2f1dH1 SER 149 HA -0.03 0.02 0.36 -0.75 4.49 4.10 2f1dH1 SER 149 HB2 -0.11 0.19 0.23 -0.04 3.95 4.22 2f1dH1 SER 149 HB3 -0.11 -0.05 -0.04 -0.04 3.93 3.69 2f1dH1 LEU 150 H -0.25 0.37 -0.20 -0.55 8.37 7.74 2f1dH1 LEU 150 HA -0.22 0.19 0.37 -0.75 4.35 3.94 2f1dH1 LEU 150 HB2 -0.65 -0.00 0.00 -0.04 1.64 0.95 2f1dH1 LEU 150 HB3 -0.22 0.06 0.02 -0.04 1.64 1.46 2f1dH1 LEU 150 HG -0.12 -0.02 -0.08 -0.04 1.64 1.38 2f1dH1 LEU 150 HD13 -0.16 -0.02 -0.13 -0.04 0.93 0.59 2f1dH1 LEU 150 HD23 0.09 0.00 -0.29 -0.04 0.89 0.65 2f1dH1 VAL 151 H -0.08 0.35 -0.34 -0.55 8.24 7.62 2f1dH1 VAL 151 HA -0.01 -0.01 0.36 -0.75 4.13 3.71 2f1dH1 VAL 151 HB -0.05 0.13 0.13 -0.04 2.12 2.29 2f1dH1 VAL 151 HG13 -0.03 0.06 -0.20 -0.04 0.97 0.76 2f1dH1 VAL 151 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.86 2f1dH1 ASN 152 H -0.05 0.32 -0.33 -0.55 8.53 7.92 2f1dH1 ASN 152 HA -0.02 0.07 0.33 -0.75 4.76 4.38 2f1dH1 ASN 152 HB2 -0.03 0.05 0.10 -0.04 2.88 2.96 2f1dH1 ASN 152 HB3 -0.02 -0.02 -0.03 -0.04 2.79 2.68 2f1dH1 ASN 152 HD21 -0.04 -0.07 -0.07 -0.04 7.03 6.81 2f1dH1 ASN 152 HD22 -0.02 -0.05 -0.05 -0.04 7.74 7.58 2f1dH1 THR 153 H -0.05 0.30 -0.18 -0.55 8.28 7.80 2f1dH1 THR 153 HA -0.02 0.16 0.64 -0.75 4.39 4.41 2f1dH1 THR 153 HB -0.03 -0.01 0.06 -0.04 4.32 4.29 2f1dH1 THR 153 HG23 -0.03 -0.01 0.01 -0.04 1.22 1.14 2f1dH1 SER 154 H -0.03 0.07 -0.52 -0.55 8.46 7.43 2f1dH1 SER 154 HA -0.02 0.27 0.61 -0.75 4.49 4.59 2f1dH1 SER 154 HB2 -0.02 -0.08 0.07 -0.04 3.95 3.87 2f1dH1 SER 154 HB3 -0.02 0.29 0.22 -0.04 3.93 4.38 2f1dH1 GLY 155 H -0.01 0.30 -0.17 -0.55 8.43 8.00 2f1dH1 GLY 155 HA2 -0.00 0.06 0.03 -0.51 4.01 3.59 2f1dH1 GLY 155 HA3 -0.01 0.09 0.34 -0.51 4.01 3.92 2f1dH1 MET 156 H -0.00 0.23 -0.00 -0.55 8.47 8.14 2f1dH1 MET 156 HA -0.01 0.09 0.94 -0.75 4.52 4.78 2f1dH1 MET 156 HB2 0.01 0.09 -0.18 -0.04 2.15 2.03 2f1dH1 MET 156 HB3 0.03 -0.07 -0.06 -0.04 2.03 1.89 2f1dH1 MET 156 HG2 0.04 0.00 -0.39 -0.04 2.63 2.24 2f1dH1 MET 156 HG3 0.03 0.01 -0.14 -0.04 2.56 2.42 2f1dH1 MET 156 HE3 0.09 0.02 -0.14 -0.04 2.10 2.03 2f1dH1 THR 157 H -0.01 0.59 0.36 -0.55 8.28 8.67 2f1dH1 THR 157 HA 0.03 0.15 0.99 -0.75 4.39 4.80 2f1dH1 THR 157 HB 0.01 0.03 0.33 -0.04 4.32 4.65 2f1dH1 THR 157 HG23 0.08 -0.02 -0.07 -0.04 1.22 1.18 2f1dH1 LEU 158 H -0.09 0.69 0.29 -0.55 8.37 8.72 2f1dH1 LEU 158 HA -0.00 0.13 0.87 -0.75 4.35 4.60 2f1dH1 LEU 158 HB2 0.05 -0.01 -0.16 -0.04 1.64 1.48 2f1dH1 LEU 158 HB3 -0.05 0.03 0.14 -0.04 1.64 1.71 2f1dH1 LEU 158 HG -0.11 -0.03 -0.33 -0.04 1.64 1.12 2f1dH1 LEU 158 HD13 0.12 -0.00 -0.12 -0.04 0.93 0.89 2f1dH1 LEU 158 HD23 -0.07 -0.00 -0.10 -0.04 0.89 0.67 2f1dH1 HIS 159 H 0.04 0.35 0.09 -0.55 8.41 8.35 2f1dH1 HIS 159 HA 0.02 0.12 1.09 -0.75 4.63 5.10 2f1dH1 HIS 159 HB2 -0.01 0.10 0.18 -0.04 3.26 3.50 2f1dH1 HIS 159 HB3 0.02 -0.01 -0.03 -0.04 3.20 3.14 2f1dH1 HIS 159 HD2 0.16 -0.07 0.04 -0.04 6.97 7.06 2f1dH1 HIS 159 HE1 0.08 0.02 -0.11 -0.04 7.75 7.70 2f1dH1 ILE 160 H 0.01 0.74 0.29 -0.55 8.25 8.74 2f1dH1 ILE 160 HA -0.11 0.22 0.88 -0.75 4.18 4.42 2f1dH1 ILE 160 HB -0.17 -0.09 0.15 -0.04 1.89 1.74 2f1dH1 ILE 160 HG12 -0.23 0.06 -0.33 -0.04 1.49 0.95 2f1dH1 ILE 160 HG13 -0.16 0.10 -0.21 -0.04 1.21 0.89 2f1dH1 ILE 160 HG23 -0.25 -0.02 -0.19 -0.04 0.93 0.44 2f1dH1 ILE 160 HD13 -0.74 -0.02 -0.13 -0.04 0.88 -0.04 2f1dH1 ARG 161 H -0.05 0.40 0.14 -0.55 8.46 8.39 2f1dH1 ARG 161 HA -0.05 0.15 0.91 -0.75 4.34 4.60 2f1dH1 ARG 161 HB2 0.14 -0.01 0.13 -0.04 1.90 2.11 2f1dH1 ARG 161 HB3 0.04 0.07 -0.07 -0.04 1.80 1.80 2f1dH1 ARG 161 HG2 0.04 0.00 -0.35 -0.04 1.67 1.33 2f1dH1 ARG 161 HG3 0.10 0.09 -0.20 -0.04 1.67 1.61 2f1dH1 ARG 161 HD2 0.04 0.01 -0.07 -0.04 3.22 3.16 2f1dH1 ARG 161 HD3 0.06 -0.01 -0.10 -0.04 3.22 3.13 2f1dH1 GLN 162 H -0.09 0.47 0.16 -0.55 8.47 8.46 2f1dH1 GLN 162 HA -0.04 0.07 0.89 -0.75 4.36 4.53 2f1dH1 GLN 162 HB2 -0.11 -0.09 0.19 -0.04 2.15 2.10 2f1dH1 GLN 162 HB3 -0.06 0.06 0.20 -0.04 2.02 2.18 2f1dH1 GLN 162 HG2 -0.02 0.03 -0.12 -0.04 2.40 2.25 2f1dH1 GLN 162 HG3 -0.03 -0.03 0.02 -0.04 2.39 2.31 2f1dH1 GLN 162 HE21 -0.00 0.19 -0.04 -0.04 6.97 7.08 2f1dH1 GLN 162 HE22 -0.00 -0.04 -0.31 -0.04 7.69 7.29 2f1dH1 LEU 163 H -0.01 0.55 0.38 -0.55 8.37 8.74 2f1dH1 LEU 163 HA -0.02 0.14 0.80 -0.75 4.35 4.52 2f1dH1 LEU 163 HB2 -0.02 0.06 0.05 -0.04 1.64 1.68 2f1dH1 LEU 163 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.58 2f1dH1 LEU 163 HG 0.01 0.05 -0.16 -0.04 1.64 1.50 2f1dH1 LEU 163 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.66 2f1dH1 LEU 163 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 2f1dH1 ALA 164 H -0.01 0.25 0.27 -0.55 8.40 8.37 2f1dH1 ALA 164 HA -0.00 0.10 0.53 -0.75 4.34 4.21 2f1dH1 ALA 164 HB3 -0.00 0.05 -0.04 -0.04 1.41 1.37 2f1dH1 GLY 165 H 0.01 0.20 0.05 -0.55 8.43 8.16 2f1dH1 GLY 165 HA2 0.05 -0.08 0.07 -0.51 4.01 3.54 2f1dH1 GLY 165 HA3 0.03 0.12 0.70 -0.51 4.01 4.35 2f1dH1 GLU 166 H 0.06 -0.03 0.07 -0.55 8.60 8.15 2f1dH1 GLU 166 HA 0.02 0.26 0.84 -0.75 4.29 4.66 2f1dH1 GLU 166 HB2 0.04 -0.05 0.10 -0.04 2.09 2.13 2f1dH1 GLU 166 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 2f1dH1 GLU 166 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 2f1dH1 GLU 166 HG3 0.02 0.10 -0.03 -0.04 2.34 2.38 2f1dH1 ASN 167 H 0.04 0.05 0.17 -0.55 8.53 8.24 2f1dH1 ASN 167 HA -0.02 0.12 0.55 -0.75 4.76 4.65 2f1dH1 ASN 167 HB2 -0.11 0.12 0.16 -0.04 2.88 3.00 2f1dH1 ASN 167 HB3 -0.20 -0.04 0.19 -0.04 2.79 2.69 2f1dH1 ASN 167 HD21 -0.13 0.04 0.04 -0.04 7.03 6.94 2f1dH1 ASN 167 HD22 -0.12 0.09 0.06 -0.04 7.74 7.73 2f1dH1 SER 168 H 0.01 0.21 0.21 -0.55 8.46 8.34 2f1dH1 SER 168 HA 0.06 0.15 0.30 -0.75 4.49 4.25 2f1dH1 SER 168 HB2 0.03 -0.02 0.04 -0.04 3.95 3.96 2f1dH1 SER 168 HB3 0.04 0.04 -0.03 -0.04 3.93 3.94 2f1dH1 HIS 169 H 0.13 0.13 -0.02 -0.55 8.41 8.10 2f1dH1 HIS 169 HA 0.25 0.07 0.45 -0.75 4.63 4.65 2f1dH1 HIS 169 HB2 0.07 0.00 0.11 -0.04 3.26 3.40 2f1dH1 HIS 169 HB3 0.02 -0.00 0.04 -0.04 3.20 3.21 2f1dH1 HIS 169 HD2 0.21 0.03 -0.10 -0.04 6.97 7.07 2f1dH1 HIS 169 HE1 0.05 0.02 -0.03 -0.04 7.75 7.74 2f1dH1 HIS 170 H 0.12 0.06 -0.35 -0.55 8.41 7.69 2f1dH1 HIS 170 HA 0.04 0.08 0.30 -0.75 4.63 4.30 2f1dH1 HIS 170 HB2 0.07 0.08 0.11 -0.04 3.26 3.49 2f1dH1 HIS 170 HB3 0.05 0.14 0.05 -0.04 3.20 3.39 2f1dH1 HIS 170 HD2 0.17 -0.02 -0.13 -0.04 6.97 6.96 2f1dH1 HIS 170 HE1 0.06 0.04 0.03 -0.04 7.75 7.83 2f1dH1 ILE 171 H 0.15 0.27 -0.27 -0.55 8.25 7.84 2f1dH1 ILE 171 HA 0.08 0.07 0.41 -0.75 4.18 3.99 2f1dH1 ILE 171 HB 0.09 0.03 0.08 -0.04 1.89 2.04 2f1dH1 ILE 171 HG12 0.05 0.06 -0.01 -0.04 1.49 1.55 2f1dH1 ILE 171 HG13 0.09 -0.03 -0.09 -0.04 1.21 1.14 2f1dH1 ILE 171 HG23 0.04 0.01 -0.25 -0.04 0.93 0.69 2f1dH1 ILE 171 HD13 0.04 -0.01 -0.40 -0.04 0.88 0.47 2f1dH1 ILE 172 H 0.16 0.52 -0.04 -0.55 8.25 8.34 2f1dH1 ILE 172 HA 0.23 0.08 0.46 -0.75 4.18 4.20 2f1dH1 ILE 172 HB 0.34 0.05 0.10 -0.04 1.89 2.35 2f1dH1 ILE 172 HG12 0.25 -0.01 -0.03 -0.04 1.49 1.65 2f1dH1 ILE 172 HG13 0.17 0.01 0.01 -0.04 1.21 1.36 2f1dH1 ILE 172 HG23 0.52 -0.01 -0.11 -0.04 0.93 1.28 2f1dH1 ILE 172 HD13 0.10 -0.02 -0.11 -0.04 0.88 0.82 2f1dH1 GLU 173 H 0.11 0.52 -0.09 -0.55 8.60 8.60 2f1dH1 GLU 173 HA 0.04 0.03 0.37 -0.75 4.29 3.98 2f1dH1 GLU 173 HB2 -0.19 0.06 0.10 -0.04 2.09 2.02 2f1dH1 GLU 173 HB3 -0.03 0.04 0.03 -0.04 1.99 1.99 2f1dH1 GLU 173 HG2 -0.10 0.04 -0.09 -0.04 2.34 2.15 2f1dH1 GLU 173 HG3 -0.20 -0.02 0.02 -0.04 2.34 2.10 2f1dH1 ALA 174 H 0.07 0.41 -0.30 -0.55 8.40 8.04 2f1dH1 ALA 174 HA 0.01 0.09 0.36 -0.75 4.34 4.04 2f1dH1 ALA 174 HB3 0.03 0.04 -0.03 -0.04 1.41 1.41 2f1dH1 THR 175 H 0.11 0.28 -0.52 -0.55 8.28 7.60 2f1dH1 THR 175 HA 0.01 0.03 0.49 -0.75 4.39 4.16 2f1dH1 THR 175 HB 0.07 0.13 0.12 -0.04 4.32 4.59 2f1dH1 THR 175 HG23 -0.30 -0.03 -0.13 -0.04 1.22 0.72 2f1dH1 PHE 176 H 0.34 0.46 -0.12 -0.55 8.34 8.47 2f1dH1 PHE 176 HA 0.36 0.02 0.34 -0.75 4.62 4.58 2f1dH1 PHE 176 HB2 0.01 0.06 0.12 -0.04 3.15 3.30 2f1dH1 PHE 176 HB3 0.06 0.06 -0.05 -0.04 3.06 3.08 2f1dH1 PHE 176 HD2 0.14 0.18 -0.05 -0.04 7.28 7.51 2f1dH1 PHE 176 HE2 -0.17 -0.03 -0.10 -0.04 7.38 7.04 2f1dH1 PHE 176 HZ -0.97 -0.05 -0.08 -0.04 7.32 6.18 2f1dH1 LYS 177 H 0.10 0.35 -0.37 -0.55 8.42 7.95 2f1dH1 LYS 177 HA -0.11 0.09 0.45 -0.75 4.32 4.00 2f1dH1 LYS 177 HB2 -0.02 0.02 0.15 -0.04 1.87 1.97 2f1dH1 LYS 177 HB3 -0.06 0.03 -0.05 -0.04 1.79 1.67 2f1dH1 LYS 177 HG2 -1.15 0.00 0.00 -0.04 1.46 0.27 2f1dH1 LYS 177 HG3 -0.26 0.09 -0.02 -0.04 1.46 1.23 2f1dH1 LYS 177 HD2 -0.09 0.02 -0.07 -0.04 1.69 1.51 2f1dH1 LYS 177 HD3 -0.15 0.04 -0.02 -0.04 1.68 1.51 2f1dH1 LYS 177 HE2 -0.17 0.01 -0.03 -0.04 2.99 2.76 2f1dH1 LYS 177 HE3 -0.12 -0.07 -0.10 -0.04 2.99 2.65 2f1dH1 ALA 178 H 0.11 0.52 -0.06 -0.55 8.40 8.43 2f1dH1 ALA 178 HA 0.33 0.03 0.31 -0.75 4.34 4.26 2f1dH1 ALA 178 HB3 0.10 0.03 0.12 -0.04 1.41 1.63 2f1dH1 PHE 179 H 0.25 0.65 -0.23 -0.55 8.34 8.46 2f1dH1 PHE 179 HA 0.07 -0.02 0.37 -0.75 4.62 4.28 2f1dH1 PHE 179 HB2 -0.02 -0.02 0.01 -0.04 3.15 3.08 2f1dH1 PHE 179 HB3 0.09 0.05 0.04 -0.04 3.06 3.20 2f1dH1 PHE 179 HD2 0.15 -0.00 -0.09 -0.04 7.28 7.30 2f1dH1 PHE 179 HE2 0.15 -0.01 -0.12 -0.04 7.38 7.36 2f1dH1 PHE 179 HZ 0.09 0.02 -0.13 -0.04 7.32 7.26 2f1dH1 ALA 180 H 0.19 0.41 -0.45 -0.55 8.40 8.00 2f1dH1 ALA 180 HA -0.03 0.01 0.46 -0.75 4.34 4.03 2f1dH1 ALA 180 HB3 0.17 0.04 0.07 -0.04 1.41 1.65 2f1dH1 ARG 181 H 0.09 0.47 -0.10 -0.55 8.46 8.36 2f1dH1 ARG 181 HA -0.11 0.18 0.34 -0.75 4.34 4.00 2f1dH1 ARG 181 HB2 -0.03 0.00 0.02 -0.04 1.90 1.85 2f1dH1 ARG 181 HB3 -0.50 -0.02 0.07 -0.04 1.80 1.30 2f1dH1 ARG 181 HG2 0.04 0.12 0.01 -0.04 1.67 1.79 2f1dH1 ARG 181 HG3 0.16 0.01 -0.10 -0.04 1.67 1.70 2f1dH1 ARG 181 HD2 0.13 -0.08 -0.04 -0.04 3.22 3.20 2f1dH1 ARG 181 HD3 -0.42 -0.01 0.02 -0.04 3.22 2.77 2f1dH1 ALA 182 H 0.04 0.27 -0.52 -0.55 8.40 7.65 2f1dH1 ALA 182 HA 0.04 0.10 0.70 -0.75 4.34 4.42 2f1dH1 ALA 182 HB3 0.13 -0.01 -0.07 -0.04 1.41 1.42 2f1dH1 LEU 183 H -0.08 0.42 -0.10 -0.55 8.37 8.06 2f1dH1 LEU 183 HA -0.03 0.03 0.58 -0.75 4.35 4.17 2f1dH1 LEU 183 HB2 -0.44 0.21 0.19 -0.04 1.64 1.56 2f1dH1 LEU 183 HB3 0.14 0.08 0.00 -0.04 1.64 1.82 2f1dH1 LEU 183 HG -0.30 -0.06 -0.03 -0.04 1.64 1.21 2f1dH1 LEU 183 HD13 -0.50 -0.01 -0.10 -0.04 0.93 0.28 2f1dH1 LEU 183 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.73 2f1dH1 ARG 184 H 0.08 0.59 -0.05 -0.55 8.46 8.51 2f1dH1 ARG 184 HA 0.12 0.10 0.44 -0.75 4.34 4.24 2f1dH1 ARG 184 HB2 -0.35 0.04 0.20 -0.04 1.90 1.76 2f1dH1 ARG 184 HB3 -0.12 0.03 0.11 -0.04 1.80 1.77 2f1dH1 ARG 184 HG2 -0.11 -0.08 -0.13 -0.04 1.67 1.30 2f1dH1 ARG 184 HG3 -0.30 0.23 -0.00 -0.04 1.67 1.56 2f1dH1 ARG 184 HD2 -0.19 0.02 -0.05 -0.04 3.22 2.96 2f1dH1 ARG 184 HD3 -0.14 0.00 -0.06 -0.04 3.22 2.98 2f1dH1 GLN 185 H -0.01 0.12 -0.49 -0.55 8.47 7.55 2f1dH1 GLN 185 HA -0.01 0.05 0.29 -0.75 4.36 3.94 2f1dH1 GLN 185 HB2 -0.03 0.11 0.17 -0.04 2.15 2.35 2f1dH1 GLN 185 HB3 0.03 -0.07 0.18 -0.04 2.02 2.12 2f1dH1 GLN 185 HG2 0.05 0.13 -0.19 -0.04 2.40 2.35 2f1dH1 GLN 185 HG3 0.02 -0.01 0.05 -0.04 2.39 2.40 2f1dH1 GLN 185 HE21 0.08 -0.01 0.03 -0.04 6.97 7.03 2f1dH1 GLN 185 HE22 0.06 0.07 0.02 -0.04 7.69 7.80 2f1dH1 ALA 186 H 0.04 0.28 -0.45 -0.55 8.40 7.72 2f1dH1 ALA 186 HA 0.05 0.03 -0.08 -0.75 4.34 3.59 2f1dH1 ALA 186 HB3 0.02 0.02 -0.16 -0.04 1.41 1.25 2f1dH1 THR 187 H 0.06 0.42 -0.29 -0.55 8.28 7.92 2f1dH1 THR 187 HA 0.02 0.04 0.57 -0.75 4.39 4.27 2f1dH1 THR 187 HB 0.06 -0.07 0.06 -0.04 4.32 4.33 2f1dH1 THR 187 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 2f1dH1 GLU 188 H 0.03 0.28 -0.32 -0.55 8.60 8.05 2f1dH1 GLU 188 HA 0.01 -0.01 0.40 -0.75 4.29 3.94 2f1dH1 GLU 188 HB2 0.01 0.18 0.14 -0.04 2.09 2.38 2f1dH1 GLU 188 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 2f1dH1 GLU 188 HG2 -0.02 -0.07 0.09 -0.04 2.34 2.30 2f1dH1 GLU 188 HG3 -0.02 0.17 0.05 -0.04 2.34 2.49 2f1dH1 THR 189 H 0.01 0.04 0.19 -0.55 8.28 7.97 2f1dH1 THR 189 HA 0.02 0.22 1.05 -0.75 4.39 4.92 2f1dH1 THR 189 HB 0.01 0.06 0.08 -0.04 4.32 4.43 2f1dH1 THR 189 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 2f1dH1 ASP 190 H 0.02 0.58 0.24 -0.55 8.40 8.70 2f1dH1 ASP 190 HA 0.02 0.17 0.78 -0.75 4.63 4.84 2f1dH1 ASP 190 HB2 0.03 0.00 -0.14 -0.04 2.71 2.56 2f1dH1 ASP 190 HB3 0.03 -0.03 -0.12 -0.04 2.70 2.55 2f1dH1 PRO 191 HA 0.01 -0.02 0.48 -0.51 4.44 4.40 2f1dH1 PRO 191 HB2 0.01 0.02 0.18 -0.04 2.28 2.44 2f1dH1 PRO 191 HB3 0.01 -0.01 0.11 -0.04 2.02 2.08 2f1dH1 PRO 191 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 2f1dH1 PRO 191 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 2f1dH1 PRO 191 HD2 0.01 0.10 0.21 -0.04 3.68 3.96 2f1dH1 PRO 191 HD3 0.01 0.20 0.07 -0.04 3.65 3.89 2f1dH1 ARG 192 H 0.01 0.08 0.23 -0.55 8.46 8.22 2f1dH1 ARG 192 HA 0.02 0.08 -0.33 -0.75 4.34 3.36