============================================================================= 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. TYR 3 0.840 7.080 34.873 -1.883 -99.200 -91.000 TYR 32 0.840 10.595 42.694 21.938 -99.200 -91.000 TYR 57 0.840 13.946 30.325 29.900 -99.200 -91.000 HIS 63 0.900 6.266 21.659 34.521 -99.200 -91.000 HIS 66 0.900 -0.079 20.987 35.200 -99.200 -91.000 TYR 69 0.840 -2.428 23.198 40.778 -99.200 -91.000 TYR 76 0.840 -0.612 21.035 48.965 -99.200 -91.000 PHE 83 1.000 -11.378 24.533 43.805 -99.200 -91.000 HIS 89 0.900 -3.369 11.687 42.632 -99.200 -91.000 PHE 104 1.000 -10.534 21.604 32.640 -99.200 -91.000 TRP 118 1.040 -5.230 32.322 35.547 -99.200 -91.000 TRP6 118 1.020 -7.028 33.425 34.497 -99.200 -91.000 TRP 152 1.040 -0.942 36.621 33.406 -99.200 -91.000 TRP6 152 1.020 -0.338 34.343 33.358 -99.200 -91.000 HIS 157 0.900 9.194 43.985 25.725 -99.200 -91.000 TRP 160 1.040 4.638 37.196 18.499 -99.200 -91.000 TRP6 160 1.020 6.236 36.097 17.139 -99.200 -91.000 TRP 209 1.040 -2.755 26.502 4.982 -99.200 -91.000 TRP6 209 1.020 -2.831 28.594 6.094 -99.200 -91.000 HIS 212 0.900 5.373 22.406 3.328 -99.200 -91.000 TRP 222 1.040 13.992 33.778 15.164 -99.200 -91.000 TRP6 222 1.020 13.609 33.699 17.494 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f6rA1 ALA 16 HA 0.04 -0.10 0.22 -0.75 4.34 3.74 2f6rA1 ALA 16 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.35 2f6rA1 LEU 17 H 0.07 0.10 0.11 -0.55 8.37 8.10 2f6rA1 LEU 17 HA 0.09 0.19 0.82 -0.75 4.35 4.69 2f6rA1 LEU 17 HB2 0.03 -0.04 0.12 -0.04 1.64 1.71 2f6rA1 LEU 17 HB3 0.01 -0.00 -0.03 -0.04 1.64 1.58 2f6rA1 LEU 17 HG 0.02 0.02 -0.13 -0.04 1.64 1.52 2f6rA1 LEU 17 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2f6rA1 LEU 17 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.83 2f6rA1 TYR 18 H -0.12 0.31 0.23 -0.55 8.29 8.17 2f6rA1 TYR 18 HA -0.03 0.08 0.63 -0.75 4.56 4.49 2f6rA1 TYR 18 HB2 -0.03 -0.05 0.11 -0.04 3.06 3.06 2f6rA1 TYR 18 HB3 -0.02 0.10 -0.25 -0.04 2.98 2.77 2f6rA1 TYR 18 HD2 -0.03 0.06 -0.28 -0.04 7.15 6.86 2f6rA1 TYR 18 HE2 -0.02 0.04 -0.09 -0.04 6.85 6.73 2f6rA1 GLN 19 H 0.08 0.20 0.18 -0.55 8.47 8.38 2f6rA1 GLN 19 HA -0.21 0.19 0.97 -0.75 4.36 4.55 2f6rA1 GLN 19 HB2 -0.11 -0.06 0.03 -0.04 2.15 1.98 2f6rA1 GLN 19 HB3 -0.18 0.08 0.04 -0.04 2.02 1.92 2f6rA1 GLN 19 HG2 -0.11 0.11 -0.17 -0.04 2.40 2.19 2f6rA1 GLN 19 HG3 -0.05 -0.05 -0.14 -0.04 2.39 2.11 2f6rA1 GLN 19 HE21 -0.06 -0.02 -0.02 -0.04 6.97 6.82 2f6rA1 GLN 19 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.56 2f6rA1 ILE 20 H -0.17 0.22 0.20 -0.55 8.25 7.95 2f6rA1 ILE 20 HA -0.06 0.18 0.80 -0.75 4.18 4.34 2f6rA1 ILE 20 HB -0.03 0.04 0.13 -0.04 1.89 1.98 2f6rA1 ILE 20 HG12 -0.12 -0.02 -0.00 -0.04 1.49 1.31 2f6rA1 ILE 20 HG13 -0.08 -0.03 -0.24 -0.04 1.21 0.81 2f6rA1 ILE 20 HG23 0.05 0.02 -0.15 -0.04 0.93 0.80 2f6rA1 ILE 20 HD13 -0.03 0.02 -0.07 -0.04 0.88 0.75 2f6rA1 GLN 21 H -0.10 0.26 0.21 -0.55 8.47 8.29 2f6rA1 GLN 21 HA -0.28 0.14 0.86 -0.75 4.36 4.33 2f6rA1 GLN 21 HB2 -0.08 0.03 0.14 -0.04 2.15 2.20 2f6rA1 GLN 21 HB3 -0.12 0.00 0.05 -0.04 2.02 1.92 2f6rA1 GLN 21 HG2 -0.84 -0.05 -0.04 -0.04 2.40 1.43 2f6rA1 GLN 21 HG3 -1.12 0.05 -0.14 -0.04 2.39 1.14 2f6rA1 GLN 21 HE21 -0.18 0.18 -0.20 -0.04 6.97 6.73 2f6rA1 GLN 21 HE22 -0.48 -0.01 -0.27 -0.04 7.69 6.89 2f6rA1 LEU 22 H 0.06 0.22 0.23 -0.55 8.37 8.32 2f6rA1 LEU 22 HA 0.03 0.31 1.08 -0.75 4.35 5.02 2f6rA1 LEU 22 HB2 0.02 -0.06 -0.05 -0.04 1.64 1.52 2f6rA1 LEU 22 HB3 0.02 0.06 -0.06 -0.04 1.64 1.62 2f6rA1 LEU 22 HG -0.01 0.10 -0.26 -0.04 1.64 1.43 2f6rA1 LEU 22 HD13 -0.04 -0.02 -0.29 -0.04 0.93 0.54 2f6rA1 LEU 22 HD23 -0.01 0.01 -0.21 -0.04 0.89 0.64 2f6rA1 LEU 23 H 0.04 0.66 0.34 -0.55 8.37 8.85 2f6rA1 LEU 23 HA 0.06 0.06 0.82 -0.75 4.35 4.53 2f6rA1 LEU 23 HB2 0.05 -0.04 -0.09 -0.04 1.64 1.52 2f6rA1 LEU 23 HB3 0.03 0.05 0.10 -0.04 1.64 1.77 2f6rA1 LEU 23 HG 0.02 0.12 -0.14 -0.04 1.64 1.59 2f6rA1 LEU 23 HD13 0.02 -0.04 0.00 -0.04 0.93 0.87 2f6rA1 LEU 23 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.74 2f6rA1 LYS 24 H 0.03 0.12 0.13 -0.55 8.42 8.15 2f6rA1 LYS 24 HA 0.01 0.27 0.89 -0.75 4.32 4.74 2f6rA1 LYS 24 HB2 0.01 -0.10 0.11 -0.04 1.87 1.85 2f6rA1 LYS 24 HB3 0.02 0.06 0.04 -0.04 1.79 1.87 2f6rA1 LYS 24 HG2 0.03 -0.05 0.00 -0.04 1.46 1.40 2f6rA1 LYS 24 HG3 0.02 0.06 -0.09 -0.04 1.46 1.42 2f6rA1 LYS 24 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 2f6rA1 LYS 24 HD3 0.02 0.03 -0.05 -0.04 1.68 1.63 2f6rA1 LYS 24 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 2f6rA1 LYS 24 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2f6rA1 ASP 25 H 0.01 0.15 1.40 -0.55 8.40 9.41 2f6rA1 ASP 25 HA 0.01 0.19 0.68 -0.75 4.63 4.75 2f6rA1 GLN 43 HA 0.01 -0.00 0.38 -0.75 4.36 3.99 2f6rA1 GLN 43 HB2 -0.00 0.00 -0.00 -0.04 2.15 2.11 2f6rA1 GLN 43 HB3 0.00 -0.03 -0.11 -0.04 2.02 1.84 2f6rA1 GLN 43 HG2 0.00 -0.01 0.03 -0.04 2.40 2.38 2f6rA1 GLN 43 HG3 -0.00 0.00 -0.03 -0.04 2.39 2.32 2f6rA1 GLN 43 HE21 0.01 -0.06 -0.07 -0.04 6.97 6.80 2f6rA1 GLN 43 HE22 0.00 0.03 -0.05 -0.04 7.69 7.63 2f6rA1 ARG 44 H 0.01 0.43 0.26 -0.55 8.46 8.60 2f6rA1 ARG 44 HA -0.01 0.22 0.89 -0.75 4.34 4.69 2f6rA1 ARG 44 HB2 0.01 -0.14 0.09 -0.04 1.90 1.81 2f6rA1 ARG 44 HB3 -0.01 0.05 -0.06 -0.04 1.80 1.74 2f6rA1 ARG 44 HG2 -0.00 0.17 -0.13 -0.04 1.67 1.66 2f6rA1 ARG 44 HG3 0.00 -0.04 -0.29 -0.04 1.67 1.30 2f6rA1 ARG 44 HD2 -0.00 -0.12 -0.13 -0.04 3.22 2.93 2f6rA1 ARG 44 HD3 -0.01 0.11 -0.10 -0.04 3.22 3.18 2f6rA1 ILE 45 H -0.01 0.24 0.09 -0.55 8.25 8.01 2f6rA1 ILE 45 HA -0.01 0.14 0.84 -0.75 4.18 4.39 2f6rA1 ILE 45 HB -0.02 0.02 0.11 -0.04 1.89 1.96 2f6rA1 ILE 45 HG12 -0.01 -0.02 -0.05 -0.04 1.49 1.37 2f6rA1 ILE 45 HG13 -0.01 -0.04 -0.13 -0.04 1.21 0.98 2f6rA1 ILE 45 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.77 2f6rA1 ILE 45 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.82 2f6rA1 LEU 46 H 0.00 0.56 0.30 -0.55 8.37 8.69 2f6rA1 LEU 46 HA -0.03 0.11 0.50 -0.75 4.35 4.17 2f6rA1 LEU 46 HB2 0.04 -0.09 0.15 -0.04 1.64 1.71 2f6rA1 LEU 46 HB3 0.05 0.01 0.11 -0.04 1.64 1.77 2f6rA1 LEU 46 HG 0.10 0.02 -0.38 -0.04 1.64 1.34 2f6rA1 LEU 46 HD13 0.26 -0.05 -0.21 -0.04 0.93 0.89 2f6rA1 LEU 46 HD23 0.04 -0.00 -0.32 -0.04 0.89 0.57 2f6rA1 GLY 47 H -0.13 0.30 0.31 -0.55 8.43 8.36 2f6rA1 GLY 47 HA2 -0.20 -0.06 0.36 -0.51 4.01 3.59 2f6rA1 GLY 47 HA3 -0.07 0.13 0.71 -0.51 4.01 4.27 2f6rA1 ASN 48 H -0.08 0.28 -0.36 -0.55 8.53 7.83 2f6rA1 ASN 48 HA -0.07 0.08 0.55 -0.75 4.76 4.56 2f6rA1 ASN 48 HB2 -0.04 0.10 0.05 -0.04 2.88 2.94 2f6rA1 ASN 48 HB3 -0.04 0.15 -0.04 -0.04 2.79 2.82 2f6rA1 ASN 48 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 2f6rA1 ASN 48 HD22 -0.02 0.03 0.00 -0.04 7.74 7.72 2f6rA1 LEU 49 H -0.05 0.09 0.15 -0.55 8.37 8.01 2f6rA1 LEU 49 HA -0.07 0.22 0.75 -0.75 4.35 4.49 2f6rA1 LEU 49 HB2 -0.00 -0.01 0.11 -0.04 1.64 1.70 2f6rA1 LEU 49 HB3 -0.01 -0.04 0.14 -0.04 1.64 1.69 2f6rA1 LEU 49 HG 0.02 0.01 -0.17 -0.04 1.64 1.45 2f6rA1 LEU 49 HD13 0.07 0.03 0.07 -0.04 0.93 1.06 2f6rA1 LEU 49 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2f6rA1 LEU 50 H -0.04 0.60 0.42 -0.55 8.37 8.81 2f6rA1 LEU 50 HA -0.02 0.06 0.62 -0.75 4.35 4.26 2f6rA1 LEU 50 HB2 -0.02 0.14 0.02 -0.04 1.64 1.74 2f6rA1 LEU 50 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.55 2f6rA1 LEU 50 HG -0.07 0.25 -0.05 -0.04 1.64 1.73 2f6rA1 LEU 50 HD13 -0.04 -0.05 -0.17 -0.04 0.93 0.63 2f6rA1 LEU 50 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.68 2f6rA1 GLN 51 H 0.01 0.18 0.25 -0.55 8.47 8.37 2f6rA1 GLN 51 HA 0.01 0.10 0.37 -0.75 4.36 4.08 2f6rA1 GLN 51 HB2 0.02 -0.01 0.14 -0.04 2.15 2.26 2f6rA1 GLN 51 HB3 0.01 0.08 -0.04 -0.04 2.02 2.03 2f6rA1 GLN 51 HG2 0.02 0.08 -0.11 -0.04 2.40 2.36 2f6rA1 GLN 51 HG3 0.04 0.05 -0.27 -0.04 2.39 2.17 2f6rA1 GLN 51 HE21 0.02 -0.03 -0.08 -0.04 6.97 6.84 2f6rA1 GLN 51 HE22 0.02 0.25 -0.25 -0.04 7.69 7.67 2f6rA1 PRO 52 HA 0.05 0.08 0.38 -0.51 4.44 4.44 2f6rA1 PRO 52 HB2 0.04 0.07 0.04 -0.04 2.28 2.39 2f6rA1 PRO 52 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 2f6rA1 PRO 52 HG2 0.02 -0.00 0.08 -0.04 2.03 2.09 2f6rA1 PRO 52 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 2f6rA1 PRO 52 HD2 0.02 0.08 0.17 -0.04 3.68 3.92 2f6rA1 PRO 52 HD3 0.02 0.10 0.19 -0.04 3.65 3.93 2f6rA1 PRO 53 HA 0.11 0.08 0.68 -0.51 4.44 4.80 2f6rA1 PRO 53 HB2 0.15 0.02 -0.03 -0.04 2.28 2.38 2f6rA1 PRO 53 HB3 0.20 0.02 0.11 -0.04 2.02 2.31 2f6rA1 PRO 53 HG2 0.17 0.07 0.07 -0.04 2.03 2.29 2f6rA1 PRO 53 HG3 0.18 -0.01 0.09 -0.04 2.03 2.25 2f6rA1 PRO 53 HD2 0.08 0.07 0.19 -0.04 3.68 3.98 2f6rA1 PRO 53 HD3 0.08 0.09 0.22 -0.04 3.65 3.99 2f6rA1 ASN 54 H 0.06 0.72 0.40 -0.55 8.53 9.17 2f6rA1 ASN 54 HA 0.03 0.05 0.62 -0.75 4.76 4.70 2f6rA1 ASN 54 HB2 -0.05 0.08 0.20 -0.04 2.88 3.07 2f6rA1 ASN 54 HB3 -0.02 0.00 0.04 -0.04 2.79 2.77 2f6rA1 ASN 54 HD21 0.02 -0.19 -0.12 -0.04 7.03 6.70 2f6rA1 ASN 54 HD22 -0.03 0.45 -0.06 -0.04 7.74 8.06 2f6rA1 GLU 55 H 0.03 0.10 0.18 -0.55 8.60 8.36 2f6rA1 GLU 55 HA 0.08 0.13 0.78 -0.75 4.29 4.52 2f6rA1 GLU 55 HB2 0.02 -0.04 0.14 -0.04 2.09 2.17 2f6rA1 GLU 55 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 2f6rA1 GLU 55 HG2 0.04 0.03 0.05 -0.04 2.34 2.41 2f6rA1 GLU 55 HG3 0.03 -0.03 0.03 -0.04 2.34 2.32 2f6rA1 ARG 56 H 0.06 0.19 -0.01 -0.55 8.46 8.14 2f6rA1 ARG 56 HA -0.08 0.19 0.83 -0.75 4.34 4.53 2f6rA1 ARG 56 HB2 -0.37 0.04 0.05 -0.04 1.90 1.58 2f6rA1 ARG 56 HB3 -0.23 -0.09 -0.01 -0.04 1.80 1.42 2f6rA1 ARG 56 HG2 -0.28 0.02 -0.63 -0.04 1.67 0.74 2f6rA1 ARG 56 HG3 -0.68 -0.11 -0.54 -0.04 1.67 0.30 2f6rA1 ARG 56 HD2 -0.19 -0.03 -0.24 -0.04 3.22 2.72 2f6rA1 ARG 56 HD3 -0.12 -0.01 -0.06 -0.04 3.22 2.98 2f6rA1 PRO 57 HA 0.01 0.11 0.38 -0.51 4.44 4.43 2f6rA1 PRO 57 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.23 2f6rA1 PRO 57 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2f6rA1 PRO 57 HG2 -0.00 0.03 0.03 -0.04 2.03 2.04 2f6rA1 PRO 57 HG3 0.01 0.03 0.00 -0.04 2.03 2.02 2f6rA1 PRO 57 HD2 -0.02 0.15 0.11 -0.04 3.68 3.88 2f6rA1 PRO 57 HD3 -0.00 0.08 -0.47 -0.04 3.65 3.22 2f6rA1 GLU 58 H -0.04 0.07 -0.27 -0.55 8.60 7.82 2f6rA1 GLU 58 HA -0.02 0.09 0.36 -0.75 4.29 3.97 2f6rA1 GLU 58 HB2 -0.05 0.03 -0.03 -0.04 2.09 2.01 2f6rA1 GLU 58 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.94 2f6rA1 GLU 58 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 2f6rA1 GLU 58 HG3 -0.02 -0.07 -0.04 -0.04 2.34 2.17 2f6rA1 LEU 59 H -0.05 0.20 -0.34 -0.55 8.37 7.63 2f6rA1 LEU 59 HA -0.05 0.04 0.59 -0.75 4.35 4.17 2f6rA1 LEU 59 HB2 -0.04 0.14 0.02 -0.04 1.64 1.72 2f6rA1 LEU 59 HB3 -0.02 0.03 0.01 -0.04 1.64 1.61 2f6rA1 LEU 59 HG -0.15 -0.10 -0.08 -0.04 1.64 1.27 2f6rA1 LEU 59 HD13 -0.34 0.03 -0.15 -0.04 0.93 0.42 2f6rA1 LEU 59 HD23 -0.11 -0.00 -0.03 -0.04 0.89 0.71 2f6rA1 PRO 60 HA -0.01 0.05 0.35 -0.51 4.44 4.32 2f6rA1 PRO 60 HB2 -0.01 -0.04 -0.02 -0.04 2.28 2.16 2f6rA1 PRO 60 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 2f6rA1 PRO 60 HG2 -0.03 0.03 -0.05 -0.04 2.03 1.93 2f6rA1 PRO 60 HG3 -0.04 0.04 0.05 -0.04 2.03 2.04 2f6rA1 PRO 60 HD2 -0.02 0.08 0.10 -0.04 3.68 3.81 2f6rA1 PRO 60 HD3 -0.04 0.13 0.20 -0.04 3.65 3.90 2f6rA1 SER 61 H -0.00 0.07 0.17 -0.55 8.46 8.16 2f6rA1 SER 61 HA 0.02 0.21 0.19 -0.75 4.49 4.15 2f6rA1 SER 61 HB2 0.00 0.01 -0.01 -0.04 3.95 3.91 2f6rA1 SER 61 HB3 0.01 0.03 0.11 -0.04 3.93 4.04 2f6rA1 GLY 62 H 0.00 0.01 -0.17 -0.55 8.43 7.72 2f6rA1 GLY 62 HA2 0.00 0.08 0.43 -0.51 4.01 4.00 2f6rA1 GLY 62 HA3 -0.00 -0.00 0.30 -0.51 4.01 3.80 2f6rA1 LEU 63 H 0.03 0.40 -0.48 -0.55 8.37 7.77 2f6rA1 LEU 63 HA 0.03 0.19 0.38 -0.75 4.35 4.20 2f6rA1 LEU 63 HB2 0.00 -0.08 -0.13 -0.04 1.64 1.39 2f6rA1 LEU 63 HB3 0.04 0.10 -0.04 -0.04 1.64 1.70 2f6rA1 LEU 63 HG 0.04 0.03 -0.42 -0.04 1.64 1.26 2f6rA1 LEU 63 HD13 -0.01 -0.02 -0.35 -0.04 0.93 0.50 2f6rA1 LEU 63 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.66 2f6rA1 TYR 64 H 0.11 0.62 0.35 -0.55 8.29 8.82 2f6rA1 TYR 64 HA -0.18 0.20 1.00 -0.75 4.56 4.83 2f6rA1 TYR 64 HB2 -0.16 0.10 0.12 -0.04 3.06 3.08 2f6rA1 TYR 64 HB3 -0.11 -0.11 0.13 -0.04 2.98 2.85 2f6rA1 TYR 64 HD2 -0.29 -0.01 -0.07 -0.04 7.15 6.74 2f6rA1 TYR 64 HE2 -0.12 -0.01 -0.04 -0.04 6.85 6.65 2f6rA1 VAL 65 H 0.23 0.21 0.23 -0.55 8.24 8.36 2f6rA1 VAL 65 HA 0.01 0.29 1.12 -0.75 4.13 4.80 2f6rA1 VAL 65 HB -0.11 -0.09 0.17 -0.04 2.12 2.05 2f6rA1 VAL 65 HG13 -0.06 0.01 -0.19 -0.04 0.97 0.68 2f6rA1 VAL 65 HG23 -0.00 0.03 -0.24 -0.04 0.95 0.69 2f6rA1 LEU 66 H -0.07 0.70 0.46 -0.55 8.37 8.91 2f6rA1 LEU 66 HA -0.11 0.25 1.05 -0.75 4.35 4.78 2f6rA1 LEU 66 HB2 -0.32 -0.12 0.05 -0.04 1.64 1.21 2f6rA1 LEU 66 HB3 -0.67 0.00 -0.03 -0.04 1.64 0.90 2f6rA1 LEU 66 HG -0.19 0.06 -0.06 -0.04 1.64 1.41 2f6rA1 LEU 66 HD13 -1.13 -0.01 -0.13 -0.04 0.93 -0.37 2f6rA1 LEU 66 HD23 -0.09 0.02 -0.21 -0.04 0.89 0.56 2f6rA1 GLY 67 H 0.00 0.83 0.47 -0.55 8.43 9.18 2f6rA1 GLY 67 HA2 0.02 0.20 1.04 -0.51 4.01 4.76 2f6rA1 GLY 67 HA3 0.05 -0.00 0.37 -0.51 4.01 3.92 2f6rA1 LEU 68 H 0.04 0.66 0.20 -0.55 8.37 8.73 2f6rA1 LEU 68 HA 0.15 0.39 1.03 -0.75 4.35 5.17 2f6rA1 LEU 68 HB2 0.03 0.03 -0.13 -0.04 1.64 1.53 2f6rA1 LEU 68 HB3 0.04 -0.11 0.03 -0.04 1.64 1.57 2f6rA1 LEU 68 HG 0.09 -0.03 -0.27 -0.04 1.64 1.40 2f6rA1 LEU 68 HD13 0.22 0.05 -0.13 -0.04 0.93 1.02 2f6rA1 LEU 68 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 2f6rA1 THR 69 H 0.12 0.67 0.45 -0.55 8.28 8.97 2f6rA1 THR 69 HA 0.04 0.08 0.70 -0.75 4.39 4.45 2f6rA1 THR 69 HB 0.03 0.01 -0.13 -0.04 4.32 4.18 2f6rA1 THR 69 HG23 0.04 0.01 -0.12 -0.04 1.22 1.12 2f6rA1 GLY 70 H 0.02 0.36 0.26 -0.55 8.43 8.52 2f6rA1 GLY 70 HA2 0.03 0.06 0.36 -0.51 4.01 3.95 2f6rA1 GLY 70 HA3 0.03 0.10 0.67 -0.51 4.01 4.30 2f6rA1 ILE 71 H 0.01 0.21 0.23 -0.55 8.25 8.15 2f6rA1 ILE 71 HA 0.00 0.17 0.39 -0.75 4.18 3.99 2f6rA1 ILE 71 HB -0.00 0.06 0.15 -0.04 1.89 2.05 2f6rA1 ILE 71 HG12 -0.01 -0.07 0.13 -0.04 1.49 1.51 2f6rA1 ILE 71 HG13 -0.01 0.03 -0.21 -0.04 1.21 0.98 2f6rA1 ILE 71 HG23 -0.00 0.02 -0.01 -0.04 0.93 0.90 2f6rA1 ILE 71 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 2f6rA1 SER 72 H 0.00 0.20 0.15 -0.55 8.46 8.27 2f6rA1 SER 72 HA 0.00 -0.02 0.57 -0.75 4.49 4.29 2f6rA1 SER 72 HB2 -0.00 0.07 0.10 -0.04 3.95 4.07 2f6rA1 SER 72 HB3 -0.01 0.04 0.05 -0.04 3.93 3.97 2f6rA1 GLY 73 H -0.01 0.09 0.13 -0.55 8.43 8.10 2f6rA1 GLY 73 HA2 -0.02 0.02 0.32 -0.51 4.01 3.82 2f6rA1 GLY 73 HA3 -0.02 0.24 0.69 -0.51 4.01 4.40 2f6rA1 SER 74 H -0.00 0.42 -0.26 -0.55 8.46 8.08 2f6rA1 SER 74 HA -0.02 0.11 0.22 -0.75 4.49 4.04 2f6rA1 SER 74 HB2 0.01 0.02 -0.20 -0.04 3.95 3.73 2f6rA1 SER 74 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 2f6rA1 GLY 75 H -0.00 0.01 -0.39 -0.55 8.43 7.50 2f6rA1 GLY 75 HA2 0.01 0.01 0.22 -0.51 4.01 3.74 2f6rA1 GLY 75 HA3 0.00 0.23 0.49 -0.51 4.01 4.22 2f6rA1 LYS 76 H 0.02 0.10 -0.22 -0.55 8.42 7.77 2f6rA1 LYS 76 HA 0.05 0.15 0.24 -0.75 4.32 4.00 2f6rA1 LYS 76 HB2 0.06 0.09 -0.11 -0.04 1.87 1.87 2f6rA1 LYS 76 HB3 0.04 0.06 -0.14 -0.04 1.79 1.72 2f6rA1 LYS 76 HG2 0.03 -0.06 -0.15 -0.04 1.46 1.24 2f6rA1 LYS 76 HG3 0.03 0.00 -0.42 -0.04 1.46 1.04 2f6rA1 LYS 76 HD2 0.05 0.05 -0.36 -0.04 1.69 1.38 2f6rA1 LYS 76 HD3 0.04 0.02 -0.50 -0.04 1.68 1.20 2f6rA1 LYS 76 HE2 0.03 -0.00 -0.37 -0.04 2.99 2.60 2f6rA1 LYS 76 HE3 0.02 0.06 -0.18 -0.04 2.99 2.85 2f6rA1 SER 77 H 0.02 0.05 -0.33 -0.55 8.46 7.65 2f6rA1 SER 77 HA 0.02 0.09 0.46 -0.75 4.49 4.30 2f6rA1 SER 77 HB2 0.01 0.08 0.01 -0.04 3.95 4.00 2f6rA1 SER 77 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 2f6rA1 SER 78 H 0.02 0.14 -0.28 -0.55 8.46 7.79 2f6rA1 SER 78 HA 0.01 0.08 0.49 -0.75 4.49 4.31 2f6rA1 SER 78 HB2 0.01 -0.01 0.07 -0.04 3.95 3.99 2f6rA1 SER 78 HB3 0.02 0.17 0.14 -0.04 3.93 4.22 2f6rA1 VAL 79 H 0.04 0.23 -0.30 -0.55 8.24 7.67 2f6rA1 VAL 79 HA 0.06 0.07 0.35 -0.75 4.13 3.85 2f6rA1 VAL 79 HB 0.09 0.07 0.03 -0.04 2.12 2.27 2f6rA1 VAL 79 HG13 0.18 0.01 -0.23 -0.04 0.97 0.88 2f6rA1 VAL 79 HG23 0.09 0.01 -0.13 -0.04 0.95 0.88 2f6rA1 ALA 80 H 0.03 0.55 -0.11 -0.55 8.40 8.32 2f6rA1 ALA 80 HA 0.02 0.05 0.42 -0.75 4.34 4.07 2f6rA1 ALA 80 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 2f6rA1 GLN 81 H -0.01 0.50 -0.25 -0.55 8.47 8.17 2f6rA1 GLN 81 HA -0.04 0.03 0.40 -0.75 4.36 4.00 2f6rA1 GLN 81 HB2 -0.02 0.01 0.09 -0.04 2.15 2.19 2f6rA1 GLN 81 HB3 -0.01 0.09 0.09 -0.04 2.02 2.15 2f6rA1 GLN 81 HG2 -0.02 -0.02 -0.03 -0.04 2.40 2.29 2f6rA1 GLN 81 HG3 -0.03 0.02 -0.14 -0.04 2.39 2.20 2f6rA1 GLN 81 HE21 -0.05 0.04 -0.01 -0.04 6.97 6.91 2f6rA1 GLN 81 HE22 -0.04 0.01 -0.00 -0.04 7.69 7.62 2f6rA1 ARG 82 H -0.01 0.40 -0.21 -0.55 8.46 8.09 2f6rA1 ARG 82 HA -0.06 0.05 0.52 -0.75 4.34 4.09 2f6rA1 ARG 82 HB2 0.02 0.08 0.11 -0.04 1.90 2.07 2f6rA1 ARG 82 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.72 2f6rA1 ARG 82 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.59 2f6rA1 ARG 82 HG3 0.00 0.16 0.05 -0.04 1.67 1.85 2f6rA1 ARG 82 HD2 0.05 -0.02 -0.14 -0.04 3.22 3.07 2f6rA1 ARG 82 HD3 0.03 -0.03 -0.13 -0.04 3.22 3.05 2f6rA1 LEU 83 H -0.03 0.51 -0.18 -0.55 8.37 8.12 2f6rA1 LEU 83 HA -0.29 0.08 0.51 -0.75 4.35 3.90 2f6rA1 LEU 83 HB2 -0.02 0.07 0.10 -0.04 1.64 1.75 2f6rA1 LEU 83 HB3 -0.00 -0.04 -0.05 -0.04 1.64 1.51 2f6rA1 LEU 83 HG 0.10 0.04 -0.04 -0.04 1.64 1.71 2f6rA1 LEU 83 HD13 0.05 -0.03 -0.15 -0.04 0.93 0.76 2f6rA1 LEU 83 HD23 0.32 0.01 -0.08 -0.04 0.89 1.09 2f6rA1 LYS 84 H -0.08 0.62 -0.08 -0.55 8.42 8.33 2f6rA1 LYS 84 HA -0.09 0.24 0.51 -0.75 4.32 4.23 2f6rA1 LYS 84 HB2 -0.07 -0.04 0.10 -0.04 1.87 1.82 2f6rA1 LYS 84 HB3 -0.07 0.09 0.16 -0.04 1.79 1.93 2f6rA1 LYS 84 HG2 -0.07 0.03 -0.09 -0.04 1.46 1.28 2f6rA1 LYS 84 HG3 -0.09 0.07 0.10 -0.04 1.46 1.50 2f6rA1 LYS 84 HD2 -0.09 -0.09 -0.00 -0.04 1.69 1.47 2f6rA1 LYS 84 HD3 -0.06 -0.02 -0.00 -0.04 1.68 1.55 2f6rA1 LYS 84 HE2 -0.06 0.02 -0.02 -0.04 2.99 2.90 2f6rA1 LYS 84 HE3 -0.09 0.03 0.02 -0.04 2.99 2.91 2f6rA1 ASN 85 H -0.12 0.48 -0.21 -0.55 8.53 8.14 2f6rA1 ASN 85 HA -0.10 0.03 0.41 -0.75 4.76 4.35 2f6rA1 ASN 85 HB2 -0.12 0.08 0.12 -0.04 2.88 2.92 2f6rA1 ASN 85 HB3 -0.10 -0.04 0.04 -0.04 2.79 2.65 2f6rA1 ASN 85 HD21 -0.04 -0.09 -0.05 -0.04 7.03 6.82 2f6rA1 ASN 85 HD22 -0.05 -0.04 -0.02 -0.04 7.74 7.59 2f6rA1 LEU 86 H -0.37 0.28 -0.44 -0.55 8.37 7.30 2f6rA1 LEU 86 HA -0.36 0.08 0.68 -0.75 4.35 3.99 2f6rA1 LEU 86 HB2 -1.34 0.04 0.11 -0.04 1.64 0.41 2f6rA1 LEU 86 HB3 -1.88 -0.04 0.09 -0.04 1.64 -0.23 2f6rA1 LEU 86 HG -0.39 0.05 -0.02 -0.04 1.64 1.23 2f6rA1 LEU 86 HD13 -0.49 -0.04 -0.11 -0.04 0.93 0.25 2f6rA1 LEU 86 HD23 -0.36 -0.01 0.01 -0.04 0.89 0.48 2f6rA1 GLY 87 H -0.24 0.33 -0.27 -0.55 8.43 7.71 2f6rA1 GLY 87 HA2 -0.02 0.02 0.21 -0.51 4.01 3.71 2f6rA1 GLY 87 HA3 0.04 0.13 0.77 -0.51 4.01 4.45 2f6rA1 ALA 88 H -0.13 0.40 0.07 -0.55 8.40 8.19 2f6rA1 ALA 88 HA 0.23 0.11 0.46 -0.75 4.34 4.39 2f6rA1 ALA 88 HB3 0.15 -0.04 -0.22 -0.04 1.41 1.27 2f6rA1 TYR 89 H 0.21 0.53 0.33 -0.55 8.29 8.82 2f6rA1 TYR 89 HA 0.01 0.12 0.83 -0.75 4.56 4.77 2f6rA1 TYR 89 HB2 0.02 0.07 0.14 -0.04 3.06 3.25 2f6rA1 TYR 89 HB3 0.02 -0.03 0.22 -0.04 2.98 3.14 2f6rA1 TYR 89 HD2 0.00 -0.04 -0.16 -0.04 7.15 6.91 2f6rA1 TYR 89 HE2 -0.00 -0.03 -0.10 -0.04 6.85 6.67 2f6rA1 ILE 90 H -0.35 0.21 0.11 -0.55 8.25 7.67 2f6rA1 ILE 90 HA -0.04 0.18 0.82 -0.75 4.18 4.38 2f6rA1 ILE 90 HB -0.16 -0.02 0.06 -0.04 1.89 1.73 2f6rA1 ILE 90 HG12 -0.10 0.14 -0.06 -0.04 1.49 1.43 2f6rA1 ILE 90 HG13 -0.07 -0.03 -0.09 -0.04 1.21 0.97 2f6rA1 ILE 90 HG23 -0.04 -0.05 -0.24 -0.04 0.93 0.56 2f6rA1 ILE 90 HD13 -0.03 -0.01 -0.22 -0.04 0.88 0.58 2f6rA1 ILE 91 H 0.00 0.85 0.40 -0.55 8.25 8.95 2f6rA1 ILE 91 HA -0.01 0.15 0.87 -0.75 4.18 4.43 2f6rA1 ILE 91 HB 0.03 -0.01 0.24 -0.04 1.89 2.11 2f6rA1 ILE 91 HG12 0.22 0.03 -0.08 -0.04 1.49 1.62 2f6rA1 ILE 91 HG13 0.24 -0.02 -0.39 -0.04 1.21 1.00 2f6rA1 ILE 91 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 2f6rA1 ILE 91 HD13 0.07 0.02 -0.12 -0.04 0.88 0.81 2f6rA1 ASP 92 H 0.00 0.26 0.07 -0.55 8.40 8.19 2f6rA1 ASP 92 HA 0.02 0.15 0.88 -0.75 4.63 4.93 2f6rA1 ASP 92 HB2 -0.01 0.13 0.06 -0.04 2.71 2.85 2f6rA1 ASP 92 HB3 0.05 -0.01 0.21 -0.04 2.70 2.91 2f6rA1 SER 93 H 0.07 0.75 0.32 -0.55 8.46 9.05 2f6rA1 SER 93 HA 0.08 0.11 0.30 -0.75 4.49 4.22 2f6rA1 SER 93 HB2 0.13 -0.07 0.23 -0.04 3.95 4.20 2f6rA1 SER 93 HB3 0.28 -0.00 0.02 -0.04 3.93 4.18 2f6rA1 ASP 94 H 0.02 0.11 -0.12 -0.55 8.40 7.87 2f6rA1 ASP 94 HA -0.08 0.13 0.42 -0.75 4.63 4.34 2f6rA1 ASP 94 HB2 -0.01 -0.04 0.07 -0.04 2.71 2.70 2f6rA1 ASP 94 HB3 -0.09 0.08 -0.03 -0.04 2.70 2.62 2f6rA1 HIS 95 H 0.03 0.07 -0.18 -0.55 8.41 7.79 2f6rA1 HIS 95 HA -0.15 0.00 0.42 -0.75 4.63 4.14 2f6rA1 HIS 95 HB2 -0.02 0.00 0.09 -0.04 3.26 3.29 2f6rA1 HIS 95 HB3 -0.03 0.00 0.10 -0.04 3.20 3.22 2f6rA1 HIS 95 HD2 -0.01 0.03 -0.04 -0.04 6.97 6.91 2f6rA1 HIS 95 HE1 0.05 0.03 -0.01 -0.04 7.75 7.77 2f6rA1 LEU 96 H -0.02 0.50 -0.10 -0.55 8.37 8.21 2f6rA1 LEU 96 HA -0.16 0.07 0.41 -0.75 4.35 3.93 2f6rA1 LEU 96 HB2 -0.01 0.03 0.08 -0.04 1.64 1.70 2f6rA1 LEU 96 HB3 -0.01 0.05 -0.08 -0.04 1.64 1.56 2f6rA1 LEU 96 HG -0.04 0.02 -0.03 -0.04 1.64 1.55 2f6rA1 LEU 96 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.84 2f6rA1 LEU 96 HD23 -0.02 0.01 -0.16 -0.04 0.89 0.68 2f6rA1 GLY 97 H -0.11 0.45 -0.32 -0.55 8.43 7.91 2f6rA1 GLY 97 HA2 -0.11 0.03 0.42 -0.51 4.01 3.84 2f6rA1 GLY 97 HA3 -0.13 0.05 0.29 -0.51 4.01 3.72 2f6rA1 HIS 98 H -0.33 0.35 -0.12 -0.55 8.41 7.77 2f6rA1 HIS 98 HA -0.44 0.03 0.33 -0.75 4.63 3.80 2f6rA1 HIS 98 HB2 -0.03 0.07 0.15 -0.04 3.26 3.41 2f6rA1 HIS 98 HB3 0.04 -0.01 0.03 -0.04 3.20 3.22 2f6rA1 HIS 98 HD2 0.07 -0.01 -0.10 -0.04 6.97 6.89 2f6rA1 HIS 98 HE1 0.10 -0.05 -0.08 -0.04 7.75 7.68 2f6rA1 ARG 99 H -0.21 0.48 -0.13 -0.55 8.46 8.05 2f6rA1 ARG 99 HA -0.06 0.06 0.61 -0.75 4.34 4.19 2f6rA1 ARG 99 HB2 -0.19 0.08 0.11 -0.04 1.90 1.86 2f6rA1 ARG 99 HB3 -0.11 0.01 0.05 -0.04 1.80 1.71 2f6rA1 ALA 100 H -0.18 0.48 -0.18 -0.55 8.40 7.98 2f6rA1 ALA 100 HA -0.01 0.02 0.39 -0.75 4.34 3.98 2f6rA1 ALA 100 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 2f6rA1 TYR 101 H -0.32 0.34 -0.39 -0.55 8.29 7.37 2f6rA1 TYR 101 HA 0.15 0.10 0.77 -0.75 4.56 4.82 2f6rA1 TYR 101 HB2 0.10 -0.02 0.00 -0.04 3.06 3.11 2f6rA1 TYR 101 HB3 0.08 -0.02 -0.28 -0.04 2.98 2.72 2f6rA1 TYR 101 HD2 0.08 0.01 -0.17 -0.04 7.15 7.02 2f6rA1 TYR 101 HE2 0.06 -0.06 -0.08 -0.04 6.85 6.72 2f6rA1 ALA 102 H 0.09 0.23 -0.37 -0.55 8.40 7.80 2f6rA1 ALA 102 HA 0.15 -0.02 0.61 -0.75 4.34 4.33 2f6rA1 ALA 102 HB3 0.03 0.04 0.14 -0.04 1.41 1.58 2f6rA1 PRO 103 HA -1.02 0.01 0.53 -0.51 4.44 3.45 2f6rA1 PRO 103 HB2 -0.22 0.01 0.06 -0.04 2.28 2.09 2f6rA1 PRO 103 HB3 -0.52 0.04 0.11 -0.04 2.02 1.60 2f6rA1 PRO 103 HG2 -0.12 0.01 -0.01 -0.04 2.03 1.87 2f6rA1 PRO 103 HG3 -0.34 0.23 -0.01 -0.04 2.03 1.87 2f6rA1 PRO 103 HD2 -0.04 0.05 0.23 -0.04 3.68 3.88 2f6rA1 PRO 103 HD3 0.03 0.08 0.26 -0.04 3.65 3.98 2f6rA1 GLY 104 H -0.18 0.10 0.16 -0.55 8.43 7.97 2f6rA1 GLY 104 HA2 -0.03 -0.04 0.34 -0.51 4.01 3.77 2f6rA1 GLY 104 HA3 -0.05 0.12 0.53 -0.51 4.01 4.10 2f6rA1 GLY 105 H 0.01 0.64 -0.26 -0.55 8.43 8.27 2f6rA1 GLY 105 HA2 0.02 0.08 0.65 -0.51 4.01 4.25 2f6rA1 GLY 105 HA3 0.05 0.20 0.30 -0.51 4.01 4.05 2f6rA1 PRO 106 HA 0.06 0.05 0.28 -0.51 4.44 4.33 2f6rA1 PRO 106 HB2 0.05 0.01 0.04 -0.04 2.28 2.35 2f6rA1 PRO 106 HB3 0.04 0.02 0.14 -0.04 2.02 2.17 2f6rA1 PRO 106 HG2 0.03 0.01 0.13 -0.04 2.03 2.15 2f6rA1 PRO 106 HG3 0.02 0.04 0.13 -0.04 2.03 2.18 2f6rA1 PRO 106 HD2 0.03 0.09 0.29 -0.04 3.68 4.05 2f6rA1 PRO 106 HD3 0.02 0.15 0.28 -0.04 3.65 4.06 2f6rA1 ALA 107 H 0.11 0.56 -0.10 -0.55 8.40 8.43 2f6rA1 ALA 107 HA 0.11 0.15 0.70 -0.75 4.34 4.55 2f6rA1 ALA 107 HB3 0.17 -0.02 -0.16 -0.04 1.41 1.36 2f6rA1 TYR 108 H 0.24 0.50 -0.20 -0.55 8.29 8.28 2f6rA1 TYR 108 HA 0.12 0.04 0.39 -0.75 4.56 4.36 2f6rA1 TYR 108 HB2 0.09 0.24 -0.24 -0.04 3.06 3.11 2f6rA1 TYR 108 HB3 0.06 -0.02 0.10 -0.04 2.98 3.08 2f6rA1 TYR 108 HD2 0.06 0.19 -0.10 -0.04 7.15 7.26 2f6rA1 TYR 108 HE2 0.03 0.00 0.02 -0.04 6.85 6.86 2f6rA1 GLN 109 H 0.17 0.22 -0.09 -0.55 8.47 8.22 2f6rA1 GLN 109 HA -0.07 0.03 0.28 -0.75 4.36 3.84 2f6rA1 GLN 109 HB2 0.07 0.10 0.09 -0.04 2.15 2.37 2f6rA1 GLN 109 HB3 0.03 -0.01 -0.01 -0.04 2.02 1.99 2f6rA1 GLN 109 HG2 0.21 -0.01 0.04 -0.04 2.40 2.59 2f6rA1 GLN 109 HG3 0.09 0.03 0.02 -0.04 2.39 2.49 2f6rA1 GLN 109 HE21 0.20 0.01 -0.02 -0.04 6.97 7.13 2f6rA1 GLN 109 HE22 0.22 -0.00 -0.01 -0.04 7.69 7.86 2f6rA1 PRO 110 HA -0.01 0.03 0.47 -0.51 4.44 4.42 2f6rA1 PRO 110 HB2 0.03 0.03 -0.06 -0.04 2.28 2.24 2f6rA1 PRO 110 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2f6rA1 PRO 110 HG2 0.07 0.08 0.07 -0.04 2.03 2.21 2f6rA1 PRO 110 HG3 0.05 0.09 0.08 -0.04 2.03 2.20 2f6rA1 PRO 110 HD2 0.07 -0.01 -0.23 -0.04 3.68 3.47 2f6rA1 PRO 110 HD3 0.04 0.10 0.07 -0.04 3.65 3.81 2f6rA1 VAL 111 H 0.01 0.59 -0.24 -0.55 8.24 8.04 2f6rA1 VAL 111 HA 0.10 0.02 0.49 -0.75 4.13 4.00 2f6rA1 VAL 111 HB -0.05 0.17 0.14 -0.04 2.12 2.33 2f6rA1 VAL 111 HG13 -0.20 -0.03 -0.12 -0.04 0.97 0.58 2f6rA1 VAL 111 HG23 0.12 0.01 0.00 -0.04 0.95 1.04 2f6rA1 VAL 112 H -0.20 0.67 0.01 -0.55 8.24 8.17 2f6rA1 VAL 112 HA -0.10 0.05 0.41 -0.75 4.13 3.74 2f6rA1 VAL 112 HB -0.31 0.09 0.09 -0.04 2.12 1.94 2f6rA1 VAL 112 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.62 2f6rA1 VAL 112 HG23 -0.61 0.04 -0.01 -0.04 0.95 0.33 2f6rA1 GLU 113 H -0.07 0.56 -0.19 -0.55 8.60 8.35 2f6rA1 GLU 113 HA -0.06 -0.02 0.42 -0.75 4.29 3.88 2f6rA1 GLU 113 HB2 -0.04 0.02 0.08 -0.04 2.09 2.11 2f6rA1 GLU 113 HB3 -0.05 0.13 0.12 -0.04 1.99 2.15 2f6rA1 GLU 113 HG2 -0.06 0.02 -0.18 -0.04 2.34 2.08 2f6rA1 GLU 113 HG3 -0.04 -0.05 0.02 -0.04 2.34 2.22 2f6rA1 ALA 114 H -0.06 0.38 -0.30 -0.55 8.40 7.87 2f6rA1 ALA 114 HA -0.21 0.03 0.36 -0.75 4.34 3.76 2f6rA1 ALA 114 HB3 -0.25 -0.01 0.11 -0.04 1.41 1.22 2f6rA1 PHE 115 H 0.01 0.34 -0.20 -0.55 8.34 7.94 2f6rA1 PHE 115 HA -0.08 0.16 0.87 -0.75 4.62 4.82 2f6rA1 PHE 115 HB2 -0.13 0.11 0.05 -0.04 3.15 3.13 2f6rA1 PHE 115 HB3 -0.11 -0.08 0.05 -0.04 3.06 2.88 2f6rA1 PHE 115 HD2 -0.11 0.09 0.01 -0.04 7.28 7.23 2f6rA1 PHE 115 HE2 -0.10 -0.04 -0.09 -0.04 7.38 7.11 2f6rA1 PHE 115 HZ -0.12 0.07 0.01 -0.04 7.32 7.24 2f6rA1 GLY 116 H -0.02 0.53 -0.04 -0.55 8.43 8.35 2f6rA1 GLY 116 HA2 -0.03 0.04 0.41 -0.51 4.01 3.93 2f6rA1 GLY 116 HA3 -0.01 0.09 0.76 -0.51 4.01 4.33 2f6rA1 THR 117 H -0.02 0.16 0.16 -0.55 8.28 8.03 2f6rA1 THR 117 HA -0.04 0.12 0.43 -0.75 4.39 4.15 2f6rA1 THR 117 HB -0.00 0.03 0.11 -0.04 4.32 4.42 2f6rA1 THR 117 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 2f6rA1 ASP 118 H -0.02 0.09 -0.26 -0.55 8.40 7.67 2f6rA1 ASP 118 HA -0.02 0.10 0.52 -0.75 4.63 4.47 2f6rA1 ASP 118 HB2 -0.01 0.07 -0.01 -0.04 2.71 2.72 2f6rA1 ASP 118 HB3 -0.02 0.01 0.01 -0.04 2.70 2.65 2f6rA1 ILE 119 H -0.04 0.38 -0.48 -0.55 8.25 7.56 2f6rA1 ILE 119 HA -0.10 0.09 0.68 -0.75 4.18 4.10 2f6rA1 ILE 119 HB -0.17 -0.14 0.09 -0.04 1.89 1.63 2f6rA1 ILE 119 HG12 -0.07 0.43 -0.02 -0.04 1.49 1.79 2f6rA1 ILE 119 HG13 -0.12 -0.07 -0.34 -0.04 1.21 0.65 2f6rA1 ILE 119 HG23 -0.08 0.02 -0.14 -0.04 0.93 0.70 2f6rA1 ILE 119 HD13 -0.16 -0.03 -0.15 -0.04 0.88 0.49 2f6rA1 LEU 120 H -0.05 0.49 -0.36 -0.55 8.37 7.91 2f6rA1 LEU 120 HA -0.03 0.04 0.53 -0.75 4.35 4.14 2f6rA1 LEU 120 HB2 0.01 0.10 0.11 -0.04 1.64 1.82 2f6rA1 LEU 120 HB3 0.06 0.04 -0.03 -0.04 1.64 1.68 2f6rA1 LEU 120 HG -0.03 -0.06 0.01 -0.04 1.64 1.52 2f6rA1 LEU 120 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 2f6rA1 LEU 120 HD23 0.01 0.02 -0.31 -0.04 0.89 0.57 2f6rA1 HIS 121 H 0.03 0.58 0.23 -0.55 8.41 8.70 2f6rA1 HIS 121 HA 0.01 0.08 0.61 -0.75 4.63 4.58 2f6rA1 HIS 121 HB2 0.03 0.04 0.05 -0.04 3.26 3.33 2f6rA1 HIS 121 HB3 0.02 -0.15 0.06 -0.04 3.20 3.09 2f6rA1 HIS 121 HD2 0.02 0.09 -0.42 -0.04 6.97 6.62 2f6rA1 HIS 121 HE1 0.00 0.00 0.03 -0.04 7.75 7.74 2f6rA1 LYS 122 H 0.13 0.13 0.13 -0.55 8.42 8.26 2f6rA1 LYS 122 HA 0.05 0.15 0.44 -0.75 4.32 4.20 2f6rA1 LYS 122 HB2 0.05 -0.07 0.15 -0.04 1.87 1.96 2f6rA1 LYS 122 HB3 0.03 0.05 -0.08 -0.04 1.79 1.75 2f6rA1 LYS 122 HG2 0.03 0.04 0.06 -0.04 1.46 1.54 2f6rA1 LYS 122 HG3 0.04 0.01 0.08 -0.04 1.46 1.55 2f6rA1 LYS 122 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 2f6rA1 LYS 122 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2f6rA1 LYS 122 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 2f6rA1 LYS 122 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 2f6rA1 ASP 123 H 0.06 0.01 -0.21 -0.55 8.40 7.72 2f6rA1 ASP 123 HA 0.03 0.19 0.56 -0.75 4.63 4.66 2f6rA1 ASP 123 HB2 0.01 0.06 0.15 -0.04 2.71 2.89 2f6rA1 ASP 123 HB3 -0.00 0.00 0.06 -0.04 2.70 2.73 2f6rA1 GLY 124 H 0.10 0.47 -0.61 -0.55 8.43 7.84 2f6rA1 GLY 124 HA2 0.12 0.07 0.24 -0.51 4.01 3.93 2f6rA1 GLY 124 HA3 0.09 0.11 0.48 -0.51 4.01 4.18 2f6rA1 THR 125 H 0.12 -0.05 -0.36 -0.55 8.28 7.44 2f6rA1 THR 125 HA 0.16 0.18 0.66 -0.75 4.39 4.64 2f6rA1 THR 125 HB 0.15 0.06 0.08 -0.04 4.32 4.58 2f6rA1 THR 125 HG23 0.04 0.03 -0.01 -0.04 1.22 1.24 2f6rA1 ILE 126 H 0.20 0.20 0.16 -0.55 8.25 8.26 2f6rA1 ILE 126 HA -0.02 0.16 0.55 -0.75 4.18 4.12 2f6rA1 ILE 126 HB 0.02 -0.00 0.07 -0.04 1.89 1.94 2f6rA1 ILE 126 HG12 -0.11 0.02 -0.11 -0.04 1.49 1.25 2f6rA1 ILE 126 HG13 0.16 0.04 0.02 -0.04 1.21 1.39 2f6rA1 ILE 126 HG23 -0.29 -0.02 -0.27 -0.04 0.93 0.31 2f6rA1 ILE 126 HD13 -0.26 0.02 -0.03 -0.04 0.88 0.57 2f6rA1 ASN 127 H -0.21 0.87 0.39 -0.55 8.53 9.04 2f6rA1 ASN 127 HA -0.35 0.05 0.78 -0.75 4.76 4.49 2f6rA1 ASN 127 HB2 -0.97 0.02 -0.01 -0.04 2.88 1.88 2f6rA1 ASN 127 HB3 -0.31 0.19 0.13 -0.04 2.79 2.76 2f6rA1 ASN 127 HD21 -0.08 0.01 -0.01 -0.04 7.03 6.91 2f6rA1 ASN 127 HD22 -0.27 0.12 -0.03 -0.04 7.74 7.52 2f6rA1 ARG 128 H -0.00 0.26 0.14 -0.55 8.46 8.30 2f6rA1 ARG 128 HA -0.11 0.10 0.20 -0.75 4.34 3.78 2f6rA1 ARG 128 HB2 -0.01 0.01 0.05 -0.04 1.90 1.90 2f6rA1 ARG 128 HB3 0.00 -0.00 0.03 -0.04 1.80 1.79 2f6rA1 ARG 128 HG2 0.03 0.03 -0.10 -0.04 1.67 1.58 2f6rA1 ARG 128 HG3 0.01 0.11 0.04 -0.04 1.67 1.79 2f6rA1 ARG 128 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.14 2f6rA1 ARG 128 HD3 0.02 0.05 -0.02 -0.04 3.22 3.22 2f6rA1 LYS 129 H -0.02 0.07 -0.18 -0.55 8.42 7.73 2f6rA1 LYS 129 HA 0.03 0.10 0.53 -0.75 4.32 4.22 2f6rA1 LYS 129 HB2 0.02 -0.01 0.09 -0.04 1.87 1.92 2f6rA1 LYS 129 HB3 -0.01 0.01 0.03 -0.04 1.79 1.77 2f6rA1 LYS 129 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 2f6rA1 LYS 129 HG3 0.03 0.02 0.03 -0.04 1.46 1.49 2f6rA1 LYS 129 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 2f6rA1 LYS 129 HD3 0.01 0.02 -0.04 -0.04 1.68 1.62 2f6rA1 LYS 129 HE2 0.01 0.01 -0.02 -0.04 2.99 2.96 2f6rA1 LYS 129 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 2f6rA1 VAL 130 H -0.10 0.11 -0.20 -0.55 8.24 7.50 2f6rA1 VAL 130 HA -0.06 0.08 0.44 -0.75 4.13 3.84 2f6rA1 VAL 130 HB -0.14 0.13 0.16 -0.04 2.12 2.23 2f6rA1 VAL 130 HG13 -0.08 0.05 -0.15 -0.04 0.97 0.75 2f6rA1 VAL 130 HG23 -0.07 -0.01 0.00 -0.04 0.95 0.83 2f6rA1 LEU 131 H -0.17 0.57 0.02 -0.55 8.37 8.24 2f6rA1 LEU 131 HA -0.30 0.09 0.48 -0.75 4.35 3.87 2f6rA1 LEU 131 HB2 -0.33 0.06 0.03 -0.04 1.64 1.37 2f6rA1 LEU 131 HB3 -0.27 -0.03 0.03 -0.04 1.64 1.33 2f6rA1 LEU 131 HG -0.49 -0.04 -0.20 -0.04 1.64 0.87 2f6rA1 LEU 131 HD13 -0.99 0.01 -0.00 -0.04 0.93 -0.10 2f6rA1 LEU 131 HD23 -0.52 -0.00 -0.09 -0.04 0.89 0.23 2f6rA1 GLY 132 H -0.13 0.64 -0.21 -0.55 8.43 8.19 2f6rA1 GLY 132 HA2 -0.49 -0.06 0.43 -0.51 4.01 3.39 2f6rA1 GLY 132 HA3 0.01 0.08 0.33 -0.51 4.01 3.92 2f6rA1 SER 133 H -0.03 0.47 -0.25 -0.55 8.46 8.12 2f6rA1 SER 133 HA 0.05 -0.01 0.44 -0.75 4.49 4.22 2f6rA1 SER 133 HB2 0.01 -0.07 0.09 -0.04 3.95 3.94 2f6rA1 SER 133 HB3 0.00 0.05 0.15 -0.04 3.93 4.09 2f6rA1 ARG 134 H -0.11 0.37 -0.32 -0.55 8.46 7.85 2f6rA1 ARG 134 HA -0.01 0.05 0.57 -0.75 4.34 4.20 2f6rA1 ARG 134 HB2 -0.23 0.13 0.13 -0.04 1.90 1.89 2f6rA1 ARG 134 HB3 0.06 -0.08 0.04 -0.04 1.80 1.78 2f6rA1 ARG 134 HG2 -0.08 0.20 0.04 -0.04 1.67 1.80 2f6rA1 ARG 134 HG3 -0.04 -0.04 -0.00 -0.04 1.67 1.55 2f6rA1 ARG 134 HD2 0.08 -0.02 0.03 -0.04 3.22 3.26 2f6rA1 ARG 134 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 2f6rA1 VAL 135 H -0.19 0.29 -0.15 -0.55 8.24 7.65 2f6rA1 VAL 135 HA -0.05 0.13 0.69 -0.75 4.13 4.14 2f6rA1 VAL 135 HB -0.19 -0.13 -0.05 -0.04 2.12 1.71 2f6rA1 VAL 135 HG13 -0.26 0.00 -0.26 -0.04 0.97 0.41 2f6rA1 VAL 135 HG23 -0.55 0.04 -0.07 -0.04 0.95 0.33 2f6rA1 PHE 136 H -0.03 0.84 0.17 -0.55 8.34 8.77 2f6rA1 PHE 136 HA -0.01 -0.05 0.41 -0.75 4.62 4.22 2f6rA1 PHE 136 HB2 -0.01 0.17 0.12 -0.04 3.15 3.38 2f6rA1 PHE 136 HB3 -0.00 -0.05 -0.02 -0.04 3.06 2.95 2f6rA1 PHE 136 HD2 0.00 0.01 -0.00 -0.04 7.28 7.24 2f6rA1 PHE 136 HE2 0.03 -0.02 -0.01 -0.04 7.38 7.34 2f6rA1 PHE 136 HZ 0.05 -0.05 -0.02 -0.04 7.32 7.26 2f6rA1 GLY 137 H 0.18 0.11 0.16 -0.55 8.43 8.34 2f6rA1 GLY 137 HA2 0.06 -0.01 0.30 -0.51 4.01 3.86 2f6rA1 GLY 137 HA3 0.07 0.11 0.52 -0.51 4.01 4.20 2f6rA1 ASN 138 H 0.05 0.48 -0.32 -0.55 8.53 8.20 2f6rA1 ASN 138 HA 0.02 0.11 0.87 -0.75 4.76 5.00 2f6rA1 ASN 138 HB2 0.02 0.15 -0.28 -0.04 2.88 2.74 2f6rA1 ASN 138 HB3 0.01 0.08 0.10 -0.04 2.79 2.94 2f6rA1 ASN 138 HD21 0.01 -0.06 0.03 -0.04 7.03 6.98 2f6rA1 ASN 138 HD22 0.02 0.17 0.01 -0.04 7.74 7.90 2f6rA1 LYS 139 H 0.01 0.24 0.09 -0.55 8.42 8.21 2f6rA1 LYS 139 HA 0.00 0.09 0.31 -0.75 4.32 3.97 2f6rA1 LYS 139 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 2f6rA1 LYS 139 HB3 0.00 -0.01 0.13 -0.04 1.79 1.87 2f6rA1 LYS 139 HG2 -0.01 -0.00 -0.07 -0.04 1.46 1.34 2f6rA1 LYS 139 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 2f6rA1 LYS 139 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2f6rA1 LYS 139 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 2f6rA1 LYS 139 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2f6rA1 LYS 139 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 2f6rA1 LYS 140 H -0.01 0.11 -0.06 -0.55 8.42 7.92 2f6rA1 LYS 140 HA -0.03 0.11 0.37 -0.75 4.32 4.02 2f6rA1 LYS 140 HB2 -0.01 0.01 0.09 -0.04 1.87 1.92 2f6rA1 LYS 140 HB3 -0.03 0.06 0.03 -0.04 1.79 1.81 2f6rA1 LYS 140 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 2f6rA1 LYS 140 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 2f6rA1 LYS 140 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 2f6rA1 LYS 140 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 2f6rA1 LYS 140 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2f6rA1 LYS 140 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 2f6rA1 GLN 141 H 0.01 0.12 -0.15 -0.55 8.47 7.90 2f6rA1 GLN 141 HA 0.04 0.07 0.42 -0.75 4.36 4.13 2f6rA1 GLN 141 HB2 0.04 0.13 0.16 -0.04 2.15 2.43 2f6rA1 GLN 141 HB3 0.20 -0.00 -0.05 -0.04 2.02 2.12 2f6rA1 GLN 141 HG2 0.02 -0.16 0.06 -0.04 2.40 2.27 2f6rA1 GLN 141 HG3 0.05 0.21 0.09 -0.04 2.39 2.70 2f6rA1 GLN 141 HE21 -0.05 0.04 0.00 -0.04 6.97 6.92 2f6rA1 GLN 141 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.61 2f6rA1 MET 142 H -0.01 0.62 -0.05 -0.55 8.47 8.48 2f6rA1 MET 142 HA -0.09 -0.01 0.43 -0.75 4.52 4.10 2f6rA1 MET 142 HB2 -0.06 0.21 0.15 -0.04 2.15 2.41 2f6rA1 MET 142 HB3 -0.04 0.07 0.12 -0.04 2.03 2.13 2f6rA1 MET 142 HG2 -0.02 0.00 -0.02 -0.04 2.63 2.55 2f6rA1 MET 142 HG3 -0.14 -0.05 -0.12 -0.04 2.56 2.21 2f6rA1 MET 142 HE3 -0.23 0.02 -0.13 -0.04 2.10 1.73 2f6rA1 LYS 143 H -0.06 0.54 -0.21 -0.55 8.42 8.14 2f6rA1 LYS 143 HA -0.23 -0.02 0.55 -0.75 4.32 3.88 2f6rA1 LYS 143 HB2 -0.08 0.04 0.12 -0.04 1.87 1.92 2f6rA1 LYS 143 HB3 -0.06 0.13 0.14 -0.04 1.79 1.96 2f6rA1 LYS 143 HG2 -0.08 -0.00 -0.19 -0.04 1.46 1.14 2f6rA1 LYS 143 HG3 -0.13 -0.05 0.06 -0.04 1.46 1.30 2f6rA1 LYS 143 HD2 -0.04 -0.00 -0.00 -0.04 1.69 1.60 2f6rA1 LYS 143 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 2f6rA1 LYS 143 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.90 2f6rA1 LYS 143 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.92 2f6rA1 ILE 144 H -0.04 0.45 -0.12 -0.55 8.25 7.99 2f6rA1 ILE 144 HA -0.08 0.00 0.47 -0.75 4.18 3.82 2f6rA1 ILE 144 HB -0.01 0.00 0.20 -0.04 1.89 2.03 2f6rA1 ILE 144 HG12 -0.08 0.00 0.13 -0.04 1.49 1.50 2f6rA1 ILE 144 HG13 -0.18 0.00 0.04 -0.04 1.21 1.03 2f6rA1 ILE 144 HG23 -0.31 -0.01 -0.09 -0.04 0.93 0.48 2f6rA1 ILE 144 HD13 -0.11 -0.02 0.03 -0.04 0.88 0.74 2f6rA1 LEU 145 H 0.08 0.48 -0.22 -0.55 8.37 8.16 2f6rA1 LEU 145 HA 0.15 0.06 0.37 -0.75 4.35 4.18 2f6rA1 LEU 145 HB2 -0.01 0.06 0.08 -0.04 1.64 1.72 2f6rA1 LEU 145 HB3 -0.11 0.14 0.17 -0.04 1.64 1.79 2f6rA1 LEU 145 HG -0.06 -0.07 -0.19 -0.04 1.64 1.28 2f6rA1 LEU 145 HD13 -0.09 -0.00 0.00 -0.04 0.93 0.80 2f6rA1 LEU 145 HD23 -0.25 -0.01 -0.07 -0.04 0.89 0.52 2f6rA1 THR 146 H -0.31 0.66 0.07 -0.55 8.28 8.15 2f6rA1 THR 146 HA -0.57 -0.06 0.40 -0.75 4.39 3.41 2f6rA1 THR 146 HB -2.99 -0.06 0.06 -0.04 4.32 1.29 2f6rA1 THR 146 HG23 -0.60 0.02 0.01 -0.04 1.22 0.61 2f6rA1 ASP 147 H -0.23 0.63 -0.16 -0.55 8.40 8.09 2f6rA1 ASP 147 HA -0.07 0.01 0.47 -0.75 4.63 4.28 2f6rA1 ASP 147 HB2 -0.08 0.13 0.14 -0.04 2.71 2.86 2f6rA1 ASP 147 HB3 -0.03 -0.04 0.00 -0.04 2.70 2.59 2f6rA1 ILE 148 H -0.04 0.32 -0.33 -0.55 8.25 7.64 2f6rA1 ILE 148 HA 0.04 0.10 0.71 -0.75 4.18 4.27 2f6rA1 ILE 148 HB 0.05 0.12 0.17 -0.04 1.89 2.19 2f6rA1 ILE 148 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.40 2f6rA1 ILE 148 HG13 -0.01 0.02 0.00 -0.04 1.21 1.18 2f6rA1 ILE 148 HG23 0.08 -0.03 -0.16 -0.04 0.93 0.77 2f6rA1 ILE 148 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.71 2f6rA1 VAL 149 H 0.00 0.54 0.12 -0.55 8.24 8.35 2f6rA1 VAL 149 HA 0.15 0.05 0.27 -0.75 4.13 3.85 2f6rA1 VAL 149 HB 0.07 0.02 0.05 -0.04 2.12 2.21 2f6rA1 VAL 149 HG13 0.22 -0.03 -0.12 -0.04 0.97 0.99 2f6rA1 VAL 149 HG23 0.23 0.03 -0.01 -0.04 0.95 1.16 2f6rA1 TRP 150 H 0.14 0.63 0.06 -0.55 7.97 8.25 2f6rA1 TRP 150 HA 0.29 -0.08 0.40 -0.75 4.62 4.48 2f6rA1 TRP 150 HB2 0.09 0.27 0.15 -0.04 3.23 3.69 2f6rA1 TRP 150 HB3 0.19 -0.02 0.02 -0.04 3.23 3.38 2f6rA1 TRP 150 HD1 0.04 -0.05 -0.10 -0.04 7.22 7.07 2f6rA1 TRP 150 HE1 -0.09 -0.07 -0.05 -0.04 10.20 9.95 2f6rA1 TRP 150 HE3 -0.08 0.12 -0.04 -0.04 7.59 7.55 2f6rA1 TRP 150 HZ2 -0.11 -0.06 -0.04 -0.04 7.44 7.19 2f6rA1 TRP 150 HZ3 -0.10 0.17 -0.20 -0.04 7.13 6.96 2f6rA1 TRP 150 HH2 -0.10 -0.00 -0.10 -0.04 7.19 6.95 2f6rA1 PRO 151 HA 0.24 0.03 0.42 -0.51 4.44 4.62 2f6rA1 PRO 151 HB2 0.12 0.07 -0.03 -0.04 2.28 2.40 2f6rA1 PRO 151 HB3 0.14 0.01 0.07 -0.04 2.02 2.19 2f6rA1 PRO 151 HG2 0.12 0.23 0.07 -0.04 2.03 2.41 2f6rA1 PRO 151 HG3 0.19 -0.00 0.05 -0.04 2.03 2.22 2f6rA1 PRO 151 HD2 0.19 0.15 -0.55 -0.04 3.68 3.43 2f6rA1 PRO 151 HD3 0.31 0.12 0.06 -0.04 3.65 4.10 2f6rA1 VAL 152 H 0.17 0.35 -0.31 -0.55 8.24 7.89 2f6rA1 VAL 152 HA 0.06 0.06 0.56 -0.75 4.13 4.05 2f6rA1 VAL 152 HB 0.12 0.10 0.14 -0.04 2.12 2.45 2f6rA1 VAL 152 HG13 0.06 -0.03 -0.06 -0.04 0.97 0.89 2f6rA1 VAL 152 HG23 0.09 0.05 -0.01 -0.04 0.95 1.04 2f6rA1 ILE 153 H 0.22 0.70 -0.00 -0.55 8.25 8.61 2f6rA1 ILE 153 HA 0.03 0.01 0.50 -0.75 4.18 3.97 2f6rA1 ILE 153 HB 0.49 0.11 0.11 -0.04 1.89 2.56 2f6rA1 ILE 153 HG12 0.08 -0.06 -0.22 -0.04 1.49 1.25 2f6rA1 ILE 153 HG13 0.18 0.17 0.03 -0.04 1.21 1.55 2f6rA1 ILE 153 HG23 0.12 -0.04 -0.12 -0.04 0.93 0.85 2f6rA1 ILE 153 HD13 0.26 -0.02 -0.04 -0.04 0.88 1.03 2f6rA1 ALA 154 H 0.08 0.64 -0.16 -0.55 8.40 8.42 2f6rA1 ALA 154 HA -0.88 -0.04 0.29 -0.75 4.34 2.95 2f6rA1 ALA 154 HB3 -0.30 0.04 0.04 -0.04 1.41 1.15 2f6rA1 LYS 155 H -0.05 0.53 -0.21 -0.55 8.42 8.14 2f6rA1 LYS 155 HA -0.08 0.02 0.45 -0.75 4.32 3.95 2f6rA1 LYS 155 HB2 -0.01 0.07 0.15 -0.04 1.87 2.03 2f6rA1 LYS 155 HB3 -0.01 0.11 0.20 -0.04 1.79 2.06 2f6rA1 LYS 155 HG2 -0.02 -0.02 -0.12 -0.04 1.46 1.25 2f6rA1 LYS 155 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.40 2f6rA1 LYS 155 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2f6rA1 LYS 155 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2f6rA1 LYS 155 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2f6rA1 LYS 155 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 2f6rA1 LEU 156 H -0.05 0.53 -0.14 -0.55 8.37 8.16 2f6rA1 LEU 156 HA -0.04 0.02 0.38 -0.75 4.35 3.96 2f6rA1 LEU 156 HB2 -0.04 0.08 0.18 -0.04 1.64 1.82 2f6rA1 LEU 156 HB3 -0.04 -0.09 0.03 -0.04 1.64 1.51 2f6rA1 LEU 156 HG -0.01 0.12 0.09 -0.04 1.64 1.79 2f6rA1 LEU 156 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 2f6rA1 LEU 156 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.85 2f6rA1 ALA 157 H -0.16 0.63 -0.21 -0.55 8.40 8.11 2f6rA1 ALA 157 HA -0.08 -0.05 0.46 -0.75 4.34 3.92 2f6rA1 ALA 157 HB3 -0.27 0.02 0.06 -0.04 1.41 1.17 2f6rA1 ARG 158 H -0.17 0.62 -0.04 -0.55 8.46 8.32 2f6rA1 ARG 158 HA -0.11 0.02 0.51 -0.75 4.34 4.00 2f6rA1 ARG 158 HB2 -0.10 0.12 0.18 -0.04 1.90 2.05 2f6rA1 ARG 158 HB3 -0.08 -0.02 -0.00 -0.04 1.80 1.66 2f6rA1 ARG 158 HG2 -0.14 -0.02 0.03 -0.04 1.67 1.49 2f6rA1 ARG 158 HG3 -0.20 0.16 0.07 -0.04 1.67 1.66 2f6rA1 ARG 158 HD2 -0.08 0.01 -0.02 -0.04 3.22 3.08 2f6rA1 ARG 158 HD3 -0.12 -0.01 -0.05 -0.04 3.22 2.99 2f6rA1 GLU 159 H -0.07 0.56 -0.15 -0.55 8.60 8.39 2f6rA1 GLU 159 HA -0.04 0.04 0.56 -0.75 4.29 4.09 2f6rA1 GLU 159 HB2 -0.04 0.11 0.17 -0.04 2.09 2.29 2f6rA1 GLU 159 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.89 2f6rA1 GLU 159 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.26 2f6rA1 GLU 159 HG3 -0.04 0.16 0.08 -0.04 2.34 2.50 2f6rA1 GLU 160 H -0.04 0.57 -0.09 -0.55 8.60 8.50 2f6rA1 GLU 160 HA -0.02 -0.01 0.42 -0.75 4.29 3.93 2f6rA1 GLU 160 HB2 0.02 0.08 0.15 -0.04 2.09 2.30 2f6rA1 GLU 160 HB3 0.03 0.07 0.14 -0.04 1.99 2.18 2f6rA1 GLU 160 HG2 0.20 -0.01 -0.09 -0.04 2.34 2.39 2f6rA1 GLU 160 HG3 0.10 -0.02 0.07 -0.04 2.34 2.46 2f6rA1 MET 161 H -0.06 0.51 -0.24 -0.55 8.47 8.13 2f6rA1 MET 161 HA -0.13 -0.01 0.38 -0.75 4.52 4.00 2f6rA1 MET 161 HB2 -0.07 0.17 0.13 -0.04 2.15 2.34 2f6rA1 MET 161 HB3 -0.07 -0.01 -0.05 -0.04 2.03 1.87 2f6rA1 MET 161 HG2 -0.03 -0.10 -0.06 -0.04 2.63 2.39 2f6rA1 MET 161 HG3 -0.06 0.27 0.02 -0.04 2.56 2.75 2f6rA1 MET 161 HE3 -0.09 0.04 -0.03 -0.04 2.10 1.98 2f6rA1 ASP 162 H -0.07 0.44 -0.20 -0.55 8.40 8.03 2f6rA1 ASP 162 HA -0.06 0.01 0.47 -0.75 4.63 4.30 2f6rA1 ASP 162 HB2 -0.05 0.18 0.26 -0.04 2.71 3.05 2f6rA1 ASP 162 HB3 -0.04 -0.01 0.04 -0.04 2.70 2.65 2f6rA1 VAL 163 H -0.07 0.44 -0.19 -0.55 8.24 7.87 2f6rA1 VAL 163 HA -0.05 0.02 0.34 -0.75 4.13 3.69 2f6rA1 VAL 163 HB -0.06 0.09 0.15 -0.04 2.12 2.26 2f6rA1 VAL 163 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 2f6rA1 VAL 163 HG23 -0.03 0.04 0.02 -0.04 0.95 0.95 2f6rA1 ALA 164 H -0.20 0.62 -0.09 -0.55 8.40 8.18 2f6rA1 ALA 164 HA -0.26 0.00 0.38 -0.75 4.34 3.71 2f6rA1 ALA 164 HB3 -0.63 0.01 0.05 -0.04 1.41 0.81 2f6rA1 VAL 165 H -0.12 0.61 -0.17 -0.55 8.24 8.00 2f6rA1 VAL 165 HA -0.06 0.25 0.53 -0.75 4.13 4.09 2f6rA1 VAL 165 HB -0.06 0.11 0.16 -0.04 2.12 2.30 2f6rA1 VAL 165 HG13 -0.03 -0.03 -0.13 -0.04 0.97 0.74 2f6rA1 VAL 165 HG23 -0.05 0.04 -0.03 -0.04 0.95 0.87 2f6rA1 ALA 166 H -0.06 0.50 -0.15 -0.55 8.40 8.14 2f6rA1 ALA 166 HA -0.03 0.01 0.49 -0.75 4.34 4.05 2f6rA1 ALA 166 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 2f6rA1 LYS 167 H -0.06 0.37 -0.36 -0.55 8.42 7.81 2f6rA1 LYS 167 HA -0.02 0.08 0.68 -0.75 4.32 4.31 2f6rA1 LYS 167 HB2 -0.05 0.06 0.14 -0.04 1.87 1.97 2f6rA1 LYS 167 HB3 -0.01 -0.07 0.18 -0.04 1.79 1.84 2f6rA1 LYS 167 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.37 2f6rA1 LYS 167 HG3 -0.03 0.03 -0.10 -0.04 1.46 1.32 2f6rA1 LYS 167 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.55 2f6rA1 LYS 167 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.59 2f6rA1 LYS 167 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2f6rA1 LYS 167 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2f6rA1 GLY 168 H -0.03 0.39 -0.53 -0.55 8.43 7.71 2f6rA1 GLY 168 HA2 -0.01 0.04 0.26 -0.51 4.01 3.78 2f6rA1 GLY 168 HA3 -0.01 0.04 0.35 -0.51 4.01 3.88 2f6rA1 LYS 169 H -0.05 0.54 -0.05 -0.55 8.42 8.30 2f6rA1 LYS 169 HA 0.01 0.10 0.69 -0.75 4.32 4.37 2f6rA1 LYS 169 HB2 -0.14 -0.06 -0.20 -0.04 1.87 1.43 2f6rA1 LYS 169 HB3 -0.00 -0.11 0.01 -0.04 1.79 1.65 2f6rA1 LYS 169 HG2 -0.06 0.13 -0.07 -0.04 1.46 1.42 2f6rA1 LYS 169 HG3 -0.11 -0.10 -0.01 -0.04 1.46 1.20 2f6rA1 LYS 169 HD2 0.12 -0.00 0.02 -0.04 1.69 1.79 2f6rA1 LYS 169 HD3 0.05 0.07 -0.04 -0.04 1.68 1.71 2f6rA1 LYS 169 HE2 0.05 0.05 -0.04 -0.04 2.99 3.01 2f6rA1 LYS 169 HE3 0.15 -0.07 -0.02 -0.04 2.99 3.01 2f6rA1 THR 170 H 0.03 0.05 0.20 -0.55 8.28 8.02 2f6rA1 THR 170 HA 0.00 0.28 0.87 -0.75 4.39 4.79 2f6rA1 THR 170 HB -0.00 0.10 0.19 -0.04 4.32 4.56 2f6rA1 THR 170 HG23 -0.00 0.04 -0.15 -0.04 1.22 1.07 2f6rA1 LEU 171 H 0.06 0.06 0.13 -0.55 8.37 8.08 2f6rA1 LEU 171 HA 0.07 0.00 0.97 -0.75 4.35 4.64 2f6rA1 LEU 171 HB2 0.00 0.00 -0.09 -0.04 1.64 1.51 2f6rA1 LEU 171 HB3 0.14 0.00 0.12 -0.04 1.64 1.85 2f6rA1 LEU 171 HG 0.17 0.00 -0.21 -0.04 1.64 1.56 2f6rA1 LEU 171 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 2f6rA1 LEU 171 HD23 -0.29 0.01 -0.10 -0.04 0.89 0.48 2f6rA1 CYS 172 H 0.06 0.77 0.39 -0.55 8.50 9.18 2f6rA1 CYS 172 HA 0.16 0.26 0.97 -0.75 4.58 5.21 2f6rA1 CYS 172 HB2 0.02 0.03 0.01 -0.04 2.97 3.00 2f6rA1 CYS 172 HB3 0.07 -0.03 -0.06 -0.04 2.97 2.91 2f6rA1 VAL 173 H 0.08 0.71 0.34 -0.55 8.24 8.81 2f6rA1 VAL 173 HA -0.05 0.28 0.98 -0.75 4.13 4.59 2f6rA1 VAL 173 HB -0.01 -0.06 0.05 -0.04 2.12 2.06 2f6rA1 VAL 173 HG13 -0.04 -0.04 -0.29 -0.04 0.97 0.56 2f6rA1 VAL 173 HG23 -0.05 0.01 -0.22 -0.04 0.95 0.65 2f6rA1 ILE 174 H -0.01 0.74 0.28 -0.55 8.25 8.71 2f6rA1 ILE 174 HA 0.02 0.14 1.00 -0.75 4.18 4.58 2f6rA1 ILE 174 HB 0.02 0.00 0.21 -0.04 1.89 2.08 2f6rA1 ILE 174 HG12 -0.05 -0.01 -0.04 -0.04 1.49 1.35 2f6rA1 ILE 174 HG13 -0.03 0.01 -0.11 -0.04 1.21 1.04 2f6rA1 ILE 174 HG23 0.05 -0.03 -0.18 -0.04 0.93 0.73 2f6rA1 ILE 174 HD13 -0.14 0.02 -0.11 -0.04 0.88 0.62 2f6rA1 ASP 175 H 0.03 0.63 0.26 -0.55 8.40 8.77 2f6rA1 ASP 175 HA 0.05 0.24 0.80 -0.75 4.63 4.96 2f6rA1 ASP 175 HB2 0.02 0.05 0.01 -0.04 2.71 2.75 2f6rA1 ASP 175 HB3 0.02 0.00 0.24 -0.04 2.70 2.92 2f6rA1 ALA 176 H 0.05 0.84 0.33 -0.55 8.40 9.07 2f6rA1 ALA 176 HA 0.05 -0.01 0.84 -0.75 4.34 4.46 2f6rA1 ALA 176 HB3 0.10 0.03 -0.14 -0.04 1.41 1.36 2f6rA1 ALA 177 H -0.01 0.17 0.13 -0.55 8.40 8.14 2f6rA1 ALA 177 HA -0.01 0.09 0.40 -0.75 4.34 4.06 2f6rA1 ALA 177 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2f6rA1 MET 178 H -0.24 0.07 -0.31 -0.55 8.47 7.44 2f6rA1 MET 178 HA -0.16 0.20 0.74 -0.75 4.52 4.55 2f6rA1 MET 178 HB2 -0.51 0.02 0.01 -0.04 2.15 1.63 2f6rA1 MET 178 HB3 -0.36 0.03 0.12 -0.04 2.03 1.77 2f6rA1 MET 178 HG2 0.05 -0.12 -0.16 -0.04 2.63 2.36 2f6rA1 MET 178 HG3 0.32 0.09 -0.04 -0.04 2.56 2.89 2f6rA1 MET 178 HE3 0.16 0.01 0.07 -0.04 2.10 2.30 2f6rA1 LEU 179 H -0.20 0.41 -0.40 -0.55 8.37 7.64 2f6rA1 LEU 179 HA -0.44 0.06 0.24 -0.75 4.35 3.46 2f6rA1 LEU 179 HB2 -0.01 0.13 0.02 -0.04 1.64 1.74 2f6rA1 LEU 179 HB3 -0.04 -0.03 -0.03 -0.04 1.64 1.51 2f6rA1 LEU 179 HG 0.08 -0.12 -0.36 -0.04 1.64 1.19 2f6rA1 LEU 179 HD13 0.24 0.04 -0.12 -0.04 0.93 1.05 2f6rA1 LEU 179 HD23 0.06 0.03 -0.23 -0.04 0.89 0.71 2f6rA1 LEU 180 H -0.13 0.13 -0.17 -0.55 8.37 7.65 2f6rA1 LEU 180 HA -0.07 0.06 0.47 -0.75 4.35 4.05 2f6rA1 LEU 180 HB2 -0.05 -0.04 0.01 -0.04 1.64 1.51 2f6rA1 LEU 180 HB3 -0.03 0.11 0.00 -0.04 1.64 1.68 2f6rA1 LEU 180 HG -0.02 -0.11 -0.05 -0.04 1.64 1.42 2f6rA1 LEU 180 HD13 0.01 0.03 -0.08 -0.04 0.93 0.84 2f6rA1 LEU 180 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 2f6rA1 GLU 181 H -0.20 0.00 -0.22 -0.55 8.60 7.64 2f6rA1 GLU 181 HA -0.05 0.11 0.38 -0.75 4.29 3.98 2f6rA1 GLU 181 HB2 -0.15 0.02 0.10 -0.04 2.09 2.01 2f6rA1 GLU 181 HB3 0.11 0.07 0.07 -0.04 1.99 2.20 2f6rA1 GLU 181 HG2 0.04 0.09 0.05 -0.04 2.34 2.48 2f6rA1 GLU 181 HG3 -0.01 0.01 0.01 -0.04 2.34 2.30 2f6rA1 ALA 182 H -0.73 0.39 -0.35 -0.55 8.40 7.16 2f6rA1 ALA 182 HA -0.40 0.13 0.50 -0.75 4.34 3.82 2f6rA1 ALA 182 HB3 -2.04 -0.03 0.01 -0.04 1.41 -0.69 2f6rA1 GLY 183 H -0.21 0.27 -0.42 -0.55 8.43 7.53 2f6rA1 GLY 183 HA2 0.00 0.05 0.29 -0.51 4.01 3.85 2f6rA1 GLY 183 HA3 0.05 0.14 0.50 -0.51 4.01 4.19 2f6rA1 TRP 184 H -0.03 0.50 0.00 -0.55 7.97 7.89 2f6rA1 TRP 184 HA -0.07 0.15 0.10 -0.75 4.62 4.04 2f6rA1 TRP 184 HB2 -0.14 -0.01 0.04 -0.04 3.23 3.08 2f6rA1 TRP 184 HB3 -0.10 -0.01 0.03 -0.04 3.23 3.11 2f6rA1 TRP 184 HD1 -0.08 0.11 -0.39 -0.04 7.22 6.82 2f6rA1 TRP 184 HE1 -0.03 0.06 -0.13 -0.04 10.20 10.06 2f6rA1 TRP 184 HE3 -0.14 -0.02 -0.12 -0.04 7.59 7.27 2f6rA1 TRP 184 HZ2 -0.02 0.18 0.05 -0.04 7.44 7.60 2f6rA1 TRP 184 HZ3 -0.12 -0.10 -0.12 -0.04 7.13 6.75 2f6rA1 TRP 184 HH2 -0.08 -0.03 -0.09 -0.04 7.19 6.95 2f6rA1 GLN 185 H 0.08 0.09 -0.42 -0.55 8.47 7.67 2f6rA1 GLN 185 HA 0.05 0.04 0.45 -0.75 4.36 4.14 2f6rA1 GLN 185 HB2 0.03 0.10 0.02 -0.04 2.15 2.25 2f6rA1 GLN 185 HB3 0.04 -0.08 -0.00 -0.04 2.02 1.93 2f6rA1 GLN 185 HG2 0.03 0.08 -0.14 -0.04 2.40 2.33 2f6rA1 GLN 185 HG3 0.02 0.07 -0.06 -0.04 2.39 2.38 2f6rA1 GLN 185 HE21 0.00 0.04 0.03 -0.04 6.97 6.99 2f6rA1 GLN 185 HE22 0.01 0.06 -0.02 -0.04 7.69 7.70 2f6rA1 SER 186 H 0.06 0.40 -0.23 -0.55 8.46 8.14 2f6rA1 SER 186 HA -0.01 0.07 0.34 -0.75 4.49 4.14 2f6rA1 SER 186 HB2 0.00 -0.03 0.06 -0.04 3.95 3.95 2f6rA1 SER 186 HB3 0.04 0.02 0.11 -0.04 3.93 4.06 2f6rA1 MET 187 H -0.02 0.41 -0.58 -0.55 8.47 7.74 2f6rA1 MET 187 HA -0.12 0.15 0.68 -0.75 4.52 4.48 2f6rA1 MET 187 HB2 -0.13 0.12 0.01 -0.04 2.15 2.12 2f6rA1 MET 187 HB3 -0.17 -0.06 0.05 -0.04 2.03 1.81 2f6rA1 MET 187 HG2 -0.16 0.04 -0.07 -0.04 2.63 2.41 2f6rA1 MET 187 HG3 -0.17 -0.04 -0.13 -0.04 2.56 2.19 2f6rA1 MET 187 HE3 -1.00 -0.02 -0.04 -0.04 2.10 0.99 2f6rA1 VAL 188 H -0.10 0.56 -0.18 -0.55 8.24 7.97 2f6rA1 VAL 188 HA -0.20 0.14 0.85 -0.75 4.13 4.16 2f6rA1 VAL 188 HB -0.06 0.02 -0.11 -0.04 2.12 1.93 2f6rA1 VAL 188 HG13 -0.03 -0.00 -0.34 -0.04 0.97 0.56 2f6rA1 VAL 188 HG23 0.00 -0.01 -0.24 -0.04 0.95 0.66 2f6rA1 HIS 189 H -0.23 0.43 0.35 -0.55 8.41 8.41 2f6rA1 HIS 189 HA -0.15 0.23 0.88 -0.75 4.63 4.83 2f6rA1 HIS 189 HB2 -0.94 -0.01 0.17 -0.04 3.26 2.45 2f6rA1 HIS 189 HB3 -0.49 0.02 0.10 -0.04 3.20 2.79 2f6rA1 HIS 189 HD2 -0.14 0.22 0.14 -0.04 6.97 7.15 2f6rA1 HIS 189 HE1 -0.13 0.30 0.14 -0.04 7.75 8.01 2f6rA1 GLU 190 H -0.01 0.33 0.26 -0.55 8.60 8.64 2f6rA1 GLU 190 HA 0.16 0.19 0.80 -0.75 4.29 4.68 2f6rA1 GLU 190 HB2 0.29 -0.06 0.02 -0.04 2.09 2.30 2f6rA1 GLU 190 HB3 0.56 -0.02 -0.07 -0.04 1.99 2.42 2f6rA1 GLU 190 HG2 0.25 0.11 0.05 -0.04 2.34 2.71 2f6rA1 GLU 190 HG3 0.26 -0.03 -0.37 -0.04 2.34 2.16 2f6rA1 VAL 191 H 0.18 0.24 0.19 -0.55 8.24 8.31 2f6rA1 VAL 191 HA 0.18 0.17 0.94 -0.75 4.13 4.66 2f6rA1 VAL 191 HB 0.11 0.08 0.29 -0.04 2.12 2.55 2f6rA1 VAL 191 HG13 0.10 -0.02 -0.20 -0.04 0.97 0.80 2f6rA1 VAL 191 HG23 0.07 0.01 -0.04 -0.04 0.95 0.95 2f6rA1 TRP 192 H 0.36 0.84 0.38 -0.55 7.97 9.00 2f6rA1 TRP 192 HA 0.05 0.30 1.03 -0.75 4.62 5.25 2f6rA1 TRP 192 HB2 0.07 -0.05 0.05 -0.04 3.23 3.26 2f6rA1 TRP 192 HB3 0.07 -0.04 -0.10 -0.04 3.23 3.12 2f6rA1 TRP 192 HD1 0.07 -0.17 -0.86 -0.04 7.22 6.22 2f6rA1 TRP 192 HE1 0.10 0.06 -0.17 -0.04 10.20 10.15 2f6rA1 TRP 192 HE3 0.11 -0.08 -0.16 -0.04 7.59 7.41 2f6rA1 TRP 192 HZ2 0.05 0.08 -0.11 -0.04 7.44 7.41 2f6rA1 TRP 192 HZ3 0.18 -0.02 -0.13 -0.04 7.13 7.12 2f6rA1 TRP 192 HH2 0.14 0.07 -0.32 -0.04 7.19 7.04 2f6rA1 THR 193 H 0.08 0.68 0.37 -0.55 8.28 8.86 2f6rA1 THR 193 HA 0.11 0.19 0.96 -0.75 4.39 4.90 2f6rA1 THR 193 HB 0.04 0.05 -0.03 -0.04 4.32 4.35 2f6rA1 THR 193 HG23 0.03 -0.05 -0.33 -0.04 1.22 0.83 2f6rA1 VAL 194 H 0.07 0.60 0.39 -0.55 8.24 8.75 2f6rA1 VAL 194 HA 0.06 0.23 0.83 -0.75 4.13 4.49 2f6rA1 VAL 194 HB 0.05 -0.12 0.05 -0.04 2.12 2.05 2f6rA1 VAL 194 HG13 0.04 -0.00 -0.30 -0.04 0.97 0.67 2f6rA1 VAL 194 HG23 0.12 0.01 -0.18 -0.04 0.95 0.86 2f6rA1 VAL 195 H 0.02 0.69 0.44 -0.55 8.24 8.84 2f6rA1 VAL 195 HA -0.01 0.09 0.98 -0.75 4.13 4.44 2f6rA1 VAL 195 HB -0.02 -0.04 0.03 -0.04 2.12 2.04 2f6rA1 VAL 195 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.77 2f6rA1 VAL 195 HG23 0.00 0.05 -0.06 -0.04 0.95 0.90 2f6rA1 ILE 196 H -0.04 0.29 0.23 -0.55 8.25 8.18 2f6rA1 ILE 196 HA -0.14 0.11 0.45 -0.75 4.18 3.85 2f6rA1 ILE 196 HB -0.11 0.04 0.01 -0.04 1.89 1.78 2f6rA1 ILE 196 HG12 -0.04 -0.07 -0.27 -0.04 1.49 1.06 2f6rA1 ILE 196 HG13 -0.05 -0.07 -0.22 -0.04 1.21 0.83 2f6rA1 ILE 196 HG23 -0.12 0.02 -0.09 -0.04 0.93 0.70 2f6rA1 ILE 196 HD13 -0.05 -0.01 -0.31 -0.04 0.88 0.47 2f6rA1 PRO 197 HA -0.05 0.10 0.45 -0.51 4.44 4.44 2f6rA1 PRO 197 HB2 -0.07 -0.17 0.08 -0.04 2.28 2.09 2f6rA1 PRO 197 HB3 -0.06 0.11 0.16 -0.04 2.02 2.19 2f6rA1 PRO 197 HG2 -0.14 0.10 0.11 -0.04 2.03 2.06 2f6rA1 PRO 197 HG3 -0.12 0.12 0.10 -0.04 2.03 2.10 2f6rA1 PRO 197 HD2 -0.16 0.11 0.20 -0.04 3.68 3.79 2f6rA1 PRO 197 HD3 -0.21 0.16 0.21 -0.04 3.65 3.77 2f6rA1 GLU 198 H -0.03 0.19 0.23 -0.55 8.60 8.45 2f6rA1 GLU 198 HA -0.03 0.11 0.32 -0.75 4.29 3.94 2f6rA1 THR 199 H -0.03 0.08 -0.21 -0.55 8.28 7.57 2f6rA1 THR 199 HA -0.02 0.09 0.37 -0.75 4.39 4.07 2f6rA1 THR 199 HB -0.03 0.07 0.00 -0.04 4.32 4.32 2f6rA1 THR 199 HG23 -0.02 0.01 0.04 -0.04 1.22 1.21 2f6rA1 GLU 200 H -0.05 0.11 -0.19 -0.55 8.60 7.92 2f6rA1 GLU 200 HA -0.05 0.08 0.56 -0.75 4.29 4.13 2f6rA1 GLU 200 HB2 -0.08 -0.00 0.09 -0.04 2.09 2.06 2f6rA1 GLU 200 HB3 -0.09 0.07 0.08 -0.04 1.99 2.01 2f6rA1 GLU 200 HG2 -0.11 0.04 -0.02 -0.04 2.34 2.21 2f6rA1 GLU 200 HG3 -0.07 0.02 -0.23 -0.04 2.34 2.02 2f6rA1 ALA 201 H -0.04 0.43 -0.20 -0.55 8.40 8.04 2f6rA1 ALA 201 HA -0.03 0.06 0.44 -0.75 4.34 4.05 2f6rA1 ALA 201 HB3 -0.03 0.07 0.01 -0.04 1.41 1.42 2f6rA1 VAL 202 H -0.03 0.60 -0.13 -0.55 8.24 8.13 2f6rA1 VAL 202 HA -0.02 -0.00 0.31 -0.75 4.13 3.66 2f6rA1 VAL 202 HB -0.02 0.11 0.15 -0.04 2.12 2.32 2f6rA1 VAL 202 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 2f6rA1 VAL 202 HG23 -0.02 0.07 0.02 -0.04 0.95 0.98 2f6rA1 ARG 203 H -0.03 0.48 -0.17 -0.55 8.46 8.20 2f6rA1 ARG 203 HA -0.02 -0.01 0.40 -0.75 4.34 3.95 2f6rA1 ARG 203 HB2 -0.03 0.10 0.18 -0.04 1.90 2.11 2f6rA1 ARG 203 HB3 -0.03 0.10 0.16 -0.04 1.80 1.99 2f6rA1 ARG 203 HG2 -0.02 -0.01 -0.06 -0.04 1.67 1.54 2f6rA1 ARG 203 HG3 -0.02 -0.03 0.06 -0.04 1.67 1.64 2f6rA1 ARG 203 HD2 -0.03 0.01 0.00 -0.04 3.22 3.16 2f6rA1 ARG 203 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.16 2f6rA1 ARG 204 H -0.03 0.59 -0.15 -0.55 8.46 8.32 2f6rA1 ARG 204 HA -0.02 0.02 0.39 -0.75 4.34 3.97 2f6rA1 ARG 204 HB2 -0.03 0.10 0.22 -0.04 1.90 2.15 2f6rA1 ARG 204 HB3 -0.02 -0.11 0.07 -0.04 1.80 1.70 2f6rA1 ARG 204 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 2f6rA1 ARG 204 HG3 -0.03 0.18 0.09 -0.04 1.67 1.86 2f6rA1 ARG 204 HD2 -0.04 0.17 0.00 -0.04 3.22 3.32 2f6rA1 ARG 204 HD3 -0.03 -0.14 -0.00 -0.04 3.22 3.02 2f6rA1 ILE 205 H -0.03 0.54 -0.16 -0.55 8.25 8.05 2f6rA1 ILE 205 HA -0.03 -0.03 0.36 -0.75 4.18 3.73 2f6rA1 ILE 205 HB -0.03 0.12 0.14 -0.04 1.89 2.08 2f6rA1 ILE 205 HG12 -0.03 -0.11 -0.09 -0.04 1.49 1.22 2f6rA1 ILE 205 HG13 -0.03 0.09 -0.04 -0.04 1.21 1.20 2f6rA1 ILE 205 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.68 2f6rA1 ILE 205 HD13 -0.03 -0.01 -0.22 -0.04 0.88 0.58 2f6rA1 VAL 206 H -0.02 0.66 -0.03 -0.55 8.24 8.30 2f6rA1 VAL 206 HA -0.02 0.05 0.41 -0.75 4.13 3.81 2f6rA1 VAL 206 HB -0.02 0.06 0.13 -0.04 2.12 2.25 2f6rA1 VAL 206 HG13 -0.01 0.05 -0.12 -0.04 0.97 0.84 2f6rA1 VAL 206 HG23 -0.02 0.00 -0.13 -0.04 0.95 0.76 2f6rA1 GLU 207 H -0.02 0.55 -0.12 -0.55 8.60 8.47 2f6rA1 GLU 207 HA -0.01 0.07 0.56 -0.75 4.29 4.15 2f6rA1 GLU 207 HB2 -0.01 0.06 0.20 -0.04 2.09 2.30 2f6rA1 GLU 207 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 2f6rA1 GLU 207 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 2f6rA1 GLU 207 HG3 -0.01 0.06 0.11 -0.04 2.34 2.45 2f6rA1 ARG 208 H -0.02 0.81 0.12 -0.55 8.46 8.82 2f6rA1 ARG 208 HA -0.01 0.06 0.18 -0.75 4.34 3.81 2f6rA1 ARG 208 HB2 -0.01 0.08 0.13 -0.04 1.90 2.05 2f6rA1 ARG 208 HB3 -0.01 -0.07 0.05 -0.04 1.80 1.74 2f6rA1 ARG 208 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 2f6rA1 ARG 208 HG3 -0.01 0.01 0.12 -0.04 1.67 1.74 2f6rA1 ARG 208 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.15 2f6rA1 ARG 208 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 2f6rA1 ASP 209 H -0.02 0.39 -0.15 -0.55 8.40 8.07 2f6rA1 ASP 209 HA -0.01 0.17 0.85 -0.75 4.63 4.88 2f6rA1 ASP 209 HB2 -0.04 0.17 0.08 -0.04 2.71 2.88 2f6rA1 ASP 209 HB3 -0.04 -0.04 0.07 -0.04 2.70 2.65 2f6rA1 GLY 210 H -0.02 0.28 -0.37 -0.55 8.43 7.78 2f6rA1 GLY 210 HA2 -0.01 0.13 0.35 -0.51 4.01 3.96 2f6rA1 GLY 210 HA3 -0.01 -0.01 0.39 -0.51 4.01 3.87 2f6rA1 LEU 211 H -0.03 0.20 -0.00 -0.55 8.37 8.00 2f6rA1 LEU 211 HA -0.03 0.12 0.73 -0.75 4.35 4.42 2f6rA1 LEU 211 HB2 -0.04 0.08 -0.18 -0.04 1.64 1.46 2f6rA1 LEU 211 HB3 -0.04 0.01 -0.17 -0.04 1.64 1.40 2f6rA1 LEU 211 HG -0.06 -0.04 -0.04 -0.04 1.64 1.46 2f6rA1 LEU 211 HD13 -0.08 0.04 -0.21 -0.04 0.93 0.64 2f6rA1 LEU 211 HD23 -0.10 -0.04 -0.29 -0.04 0.89 0.42 2f6rA1 SER 212 H -0.02 0.14 0.15 -0.55 8.46 8.19 2f6rA1 SER 212 HA -0.01 0.19 0.66 -0.75 4.49 4.58 2f6rA1 SER 212 HB2 -0.01 -0.08 0.14 -0.04 3.95 3.96 2f6rA1 SER 212 HB3 -0.01 0.18 0.15 -0.04 3.93 4.21 2f6rA1 GLU 213 H -0.01 0.24 0.16 -0.55 8.60 8.44 2f6rA1 GLU 213 HA -0.02 0.12 0.40 -0.75 4.29 4.04 2f6rA1 GLU 213 HB2 -0.01 0.09 0.13 -0.04 2.09 2.26 2f6rA1 GLU 213 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 2f6rA1 GLU 213 HG2 -0.01 0.01 -0.07 -0.04 2.34 2.23 2f6rA1 GLU 213 HG3 -0.01 -0.04 0.09 -0.04 2.34 2.34 2f6rA1 ALA 214 H -0.01 0.10 -0.19 -0.55 8.40 7.74 2f6rA1 ALA 214 HA -0.01 0.13 0.60 -0.75 4.34 4.31 2f6rA1 ALA 214 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 2f6rA1 ALA 215 H -0.02 0.06 -0.26 -0.55 8.40 7.63 2f6rA1 ALA 215 HA -0.02 0.13 0.49 -0.75 4.34 4.18 2f6rA1 ALA 215 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2f6rA1 ALA 216 H -0.03 0.47 -0.27 -0.55 8.40 8.02 2f6rA1 ALA 216 HA -0.05 0.05 0.37 -0.75 4.34 3.96 2f6rA1 ALA 216 HB3 -0.03 0.03 0.02 -0.04 1.41 1.40 2f6rA1 GLN 217 H -0.02 0.51 -0.10 -0.55 8.47 8.32 2f6rA1 GLN 217 HA -0.01 0.01 0.50 -0.75 4.36 4.10 2f6rA1 GLN 217 HB2 -0.01 0.06 0.16 -0.04 2.15 2.31 2f6rA1 GLN 217 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 2f6rA1 GLN 217 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.34 2f6rA1 GLN 217 HG3 -0.01 0.03 0.10 -0.04 2.39 2.46 2f6rA1 GLN 217 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 2f6rA1 GLN 217 HE22 -0.01 -0.04 -0.00 -0.04 7.69 7.59 2f6rA1 SER 218 H -0.01 0.53 -0.30 -0.55 8.46 8.14 2f6rA1 SER 218 HA 0.01 0.03 0.49 -0.75 4.49 4.25 2f6rA1 SER 218 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 2f6rA1 SER 218 HB3 -0.01 0.11 0.18 -0.04 3.93 4.17 2f6rA1 ARG 219 H -0.03 0.45 -0.27 -0.55 8.46 8.06 2f6rA1 ARG 219 HA -0.00 0.01 0.44 -0.75 4.34 4.03 2f6rA1 ARG 219 HB2 -0.09 0.07 0.12 -0.04 1.90 1.96 2f6rA1 ARG 219 HB3 -0.04 0.15 0.18 -0.04 1.80 2.05 2f6rA1 ARG 219 HG2 -0.03 -0.08 -0.11 -0.04 1.67 1.41 2f6rA1 ARG 219 HG3 -0.03 -0.01 -0.01 -0.04 1.67 1.58 2f6rA1 ARG 219 HD2 -0.21 -0.00 -0.01 -0.04 3.22 2.95 2f6rA1 ARG 219 HD3 -0.16 0.05 -0.03 -0.04 3.22 3.05 2f6rA1 LEU 220 H -0.01 0.46 -0.11 -0.55 8.37 8.16 2f6rA1 LEU 220 HA 0.00 -0.03 0.36 -0.75 4.35 3.93 2f6rA1 LEU 220 HB2 -0.01 0.07 0.17 -0.04 1.64 1.83 2f6rA1 LEU 220 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 2f6rA1 LEU 220 HG -0.02 0.14 0.01 -0.04 1.64 1.74 2f6rA1 LEU 220 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.78 2f6rA1 LEU 220 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 2f6rA1 GLN 221 H 0.00 0.62 -0.12 -0.55 8.47 8.43 2f6rA1 GLN 221 HA 0.01 0.02 0.54 -0.75 4.36 4.18 2f6rA1 GLN 221 HB2 0.01 0.10 0.16 -0.04 2.15 2.38 2f6rA1 GLN 221 HB3 0.01 -0.04 0.03 -0.04 2.02 1.98 2f6rA1 GLN 221 HG2 0.00 -0.05 0.05 -0.04 2.40 2.36 2f6rA1 GLN 221 HG3 0.00 -0.04 -0.01 -0.04 2.39 2.30 2f6rA1 GLN 221 HE21 0.00 -0.01 0.02 -0.04 6.97 6.93 2f6rA1 GLN 221 HE22 0.00 -0.02 0.00 -0.04 7.69 7.64 2f6rA1 SER 222 H 0.02 0.32 -0.47 -0.55 8.46 7.79 2f6rA1 SER 222 HA 0.04 0.05 0.48 -0.75 4.49 4.31 2f6rA1 SER 222 HB2 0.06 -0.12 0.14 -0.04 3.95 4.00 2f6rA1 SER 222 HB3 0.05 0.12 0.13 -0.04 3.93 4.19 2f6rA1 GLN 223 H 0.03 0.44 -0.67 -0.55 8.47 7.72 2f6rA1 GLN 223 HA 0.04 0.04 0.64 -0.75 4.36 4.33 2f6rA1 GLN 223 HB2 0.02 -0.10 0.14 -0.04 2.15 2.16 2f6rA1 GLN 223 HB3 0.05 0.02 -0.09 -0.04 2.02 1.95 2f6rA1 GLN 223 HG2 0.02 0.15 0.03 -0.04 2.40 2.56 2f6rA1 GLN 223 HG3 0.01 0.15 -0.07 -0.04 2.39 2.44 2f6rA1 GLN 223 HE21 0.02 -0.17 -0.01 -0.04 6.97 6.77 2f6rA1 GLN 223 HE22 0.04 0.15 -0.08 -0.04 7.69 7.76 2f6rA1 MET 224 H 0.01 0.03 0.11 -0.55 8.47 8.07 2f6rA1 MET 224 HA 0.01 0.07 0.51 -0.75 4.52 4.36 2f6rA1 MET 224 HB2 -0.00 -0.05 0.05 -0.04 2.15 2.10 2f6rA1 MET 224 HB3 0.00 0.01 -0.01 -0.04 2.03 1.99 2f6rA1 MET 224 HG2 0.01 0.05 0.01 -0.04 2.63 2.65 2f6rA1 MET 224 HG3 0.01 -0.01 0.03 -0.04 2.56 2.54 2f6rA1 MET 224 HE3 -0.00 0.01 -0.21 -0.04 2.10 1.87 2f6rA1 SER 225 H 0.01 0.09 0.19 -0.55 8.46 8.20 2f6rA1 SER 225 HA 0.00 0.21 0.63 -0.75 4.49 4.58 2f6rA1 SER 225 HB2 -0.00 -0.05 0.18 -0.04 3.95 4.04 2f6rA1 SER 225 HB3 0.00 0.18 0.17 -0.04 3.93 4.24 2f6rA1 GLY 226 H -0.00 0.19 0.19 -0.55 8.43 8.25 2f6rA1 GLY 226 HA2 0.00 0.09 0.41 -0.51 4.01 4.00 2f6rA1 GLY 226 HA3 -0.01 0.07 0.36 -0.51 4.01 3.93 2f6rA1 GLN 227 H -0.00 0.07 -0.14 -0.55 8.47 7.85 2f6rA1 GLN 227 HA 0.00 0.13 0.34 -0.75 4.36 4.09 2f6rA1 GLN 227 HB2 0.00 0.02 0.07 -0.04 2.15 2.19 2f6rA1 GLN 227 HB3 0.00 -0.05 0.04 -0.04 2.02 1.97 2f6rA1 GLN 227 HG2 0.00 0.04 -0.25 -0.04 2.40 2.15 2f6rA1 GLN 227 HG3 0.00 0.05 -0.02 -0.04 2.39 2.39 2f6rA1 GLN 227 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 2f6rA1 GLN 227 HE22 0.00 0.02 -0.09 -0.04 7.69 7.59 2f6rA1 GLN 228 H 0.00 -0.01 -0.25 -0.55 8.47 7.67 2f6rA1 GLN 228 HA 0.01 0.12 0.45 -0.75 4.36 4.18 2f6rA1 GLN 228 HB2 0.00 -0.00 0.10 -0.04 2.15 2.21 2f6rA1 GLN 228 HB3 0.00 0.05 -0.06 -0.04 2.02 1.98 2f6rA1 GLN 228 HG2 0.01 0.10 0.03 -0.04 2.40 2.49 2f6rA1 GLN 228 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 2f6rA1 GLN 228 HE21 0.01 0.07 0.06 -0.04 6.97 7.06 2f6rA1 GLN 228 HE22 0.01 0.03 0.03 -0.04 7.69 7.71 2f6rA1 LEU 229 H 0.01 0.45 -0.30 -0.55 8.37 7.98 2f6rA1 LEU 229 HA 0.01 0.02 0.24 -0.75 4.35 3.87 2f6rA1 LEU 229 HB2 0.01 0.09 0.06 -0.04 1.64 1.76 2f6rA1 LEU 229 HB3 0.02 -0.04 -0.13 -0.04 1.64 1.44 2f6rA1 LEU 229 HG 0.00 0.15 -0.19 -0.04 1.64 1.56 2f6rA1 LEU 229 HD13 0.01 -0.03 -0.18 -0.04 0.93 0.69 2f6rA1 LEU 229 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 2f6rA1 VAL 230 H 0.01 0.52 -0.16 -0.55 8.24 8.06 2f6rA1 VAL 230 HA 0.01 -0.01 0.24 -0.75 4.13 3.61 2f6rA1 VAL 230 HB 0.01 0.03 0.10 -0.04 2.12 2.21 2f6rA1 VAL 230 HG13 0.00 0.01 -0.24 -0.04 0.97 0.70 2f6rA1 VAL 230 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 2f6rA1 GLU 231 H 0.01 0.53 -0.21 -0.55 8.60 8.39 2f6rA1 GLU 231 HA 0.01 0.06 0.38 -0.75 4.29 3.98 2f6rA1 GLU 231 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 2f6rA1 GLU 231 HB3 0.01 -0.02 -0.00 -0.04 1.99 1.94 2f6rA1 GLU 231 HG2 0.01 -0.00 -0.00 -0.04 2.34 2.30 2f6rA1 GLU 231 HG3 0.01 0.07 0.04 -0.04 2.34 2.42 2f6rA1 GLN 232 H 0.01 0.28 -0.51 -0.55 8.47 7.70 2f6rA1 GLN 232 HA 0.02 0.21 0.80 -0.75 4.36 4.63 2f6rA1 GLN 232 HB2 0.02 -0.04 0.04 -0.04 2.15 2.13 2f6rA1 GLN 232 HB3 0.02 -0.06 0.13 -0.04 2.02 2.07 2f6rA1 GLN 232 HG2 0.01 0.04 -0.12 -0.04 2.40 2.29 2f6rA1 GLN 232 HG3 0.01 0.10 -0.07 -0.04 2.39 2.39 2f6rA1 GLN 232 HE21 0.01 -0.06 -0.07 -0.04 6.97 6.81 2f6rA1 GLN 232 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 2f6rA1 SER 233 H 0.02 0.51 -0.38 -0.55 8.46 8.06 2f6rA1 SER 233 HA 0.06 0.02 0.79 -0.75 4.49 4.61 2f6rA1 SER 233 HB2 0.00 0.08 -0.07 -0.04 3.95 3.92 2f6rA1 SER 233 HB3 0.02 0.01 -0.07 -0.04 3.93 3.84 2f6rA1 ASN 234 H 0.10 0.41 0.38 -0.55 8.53 8.87 2f6rA1 ASN 234 HA 0.02 0.12 0.85 -0.75 4.76 5.00 2f6rA1 ASN 234 HB2 0.20 -0.05 0.13 -0.04 2.88 3.12 2f6rA1 ASN 234 HB3 0.11 0.05 0.10 -0.04 2.79 3.01 2f6rA1 ASN 234 HD21 0.07 0.19 -0.17 -0.04 7.03 7.08 2f6rA1 ASN 234 HD22 0.08 0.32 -0.18 -0.04 7.74 7.91 2f6rA1 VAL 235 H -0.11 0.41 0.30 -0.55 8.24 8.29 2f6rA1 VAL 235 HA -0.28 0.39 0.81 -0.75 4.13 4.29 2f6rA1 VAL 235 HB -1.98 -0.12 -0.01 -0.04 2.12 -0.03 2f6rA1 VAL 235 HG13 -0.89 -0.02 -0.19 -0.04 0.97 -0.18 2f6rA1 VAL 235 HG23 -0.56 0.04 -0.31 -0.04 0.95 0.08 2f6rA1 VAL 236 H -0.17 0.28 0.15 -0.55 8.24 7.95 2f6rA1 VAL 236 HA -0.05 0.24 1.07 -0.75 4.13 4.65 2f6rA1 VAL 236 HB -0.03 0.01 -0.00 -0.04 2.12 2.05 2f6rA1 VAL 236 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 2f6rA1 VAL 236 HG23 -0.02 0.01 -0.20 -0.04 0.95 0.70 2f6rA1 LEU 237 H 0.02 0.75 0.41 -0.55 8.37 9.01 2f6rA1 LEU 237 HA 0.05 0.13 0.83 -0.75 4.35 4.60 2f6rA1 LEU 237 HB2 0.10 -0.04 -0.07 -0.04 1.64 1.58 2f6rA1 LEU 237 HB3 0.09 -0.02 0.00 -0.04 1.64 1.68 2f6rA1 LEU 237 HG -0.06 -0.06 -0.54 -0.04 1.64 0.94 2f6rA1 LEU 237 HD13 0.27 0.00 -0.18 -0.04 0.93 0.98 2f6rA1 LEU 237 HD23 -0.04 0.05 -0.15 -0.04 0.89 0.71 2f6rA1 SER 238 H 0.14 0.26 0.17 -0.55 8.46 8.48 2f6rA1 SER 238 HA 0.03 0.14 0.75 -0.75 4.49 4.66 2f6rA1 SER 238 HB2 0.05 0.07 -0.08 -0.04 3.95 3.96 2f6rA1 SER 238 HB3 0.22 -0.03 0.07 -0.04 3.93 4.15 2f6rA1 THR 239 H -0.03 0.34 0.12 -0.55 8.28 8.17 2f6rA1 THR 239 HA 0.05 0.14 0.78 -0.75 4.39 4.61 2f6rA1 THR 239 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 2f6rA1 THR 239 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.11 2f6rA1 LEU 240 H -0.29 0.05 -0.26 -0.55 8.37 7.33 2f6rA1 LEU 240 HA -0.32 0.06 0.41 -0.75 4.35 3.74 2f6rA1 LEU 240 HB2 -0.69 -0.03 0.14 -0.04 1.64 1.02 2f6rA1 LEU 240 HB3 -1.94 -0.02 0.05 -0.04 1.64 -0.31 2f6rA1 LEU 240 HG -1.04 0.02 -0.19 -0.04 1.64 0.40 2f6rA1 LEU 240 HD13 -0.32 -0.01 0.10 -0.04 0.93 0.66 2f6rA1 LEU 240 HD23 -0.80 -0.00 0.01 -0.04 0.89 0.06 2f6rA1 TRP 241 H 0.04 0.01 -0.28 -0.55 7.97 7.19 2f6rA1 TRP 241 HA -0.04 0.17 0.53 -0.75 4.62 4.53 2f6rA1 TRP 241 HB2 -0.07 0.00 -0.00 -0.04 3.23 3.12 2f6rA1 TRP 241 HB3 -0.09 -0.11 0.15 -0.04 3.23 3.14 2f6rA1 TRP 241 HD1 -0.02 0.02 -0.02 -0.04 7.22 7.16 2f6rA1 TRP 241 HE1 -0.01 0.04 -0.02 -0.04 10.20 10.16 2f6rA1 TRP 241 HE3 -0.02 0.05 -0.06 -0.04 7.59 7.52 2f6rA1 TRP 241 HZ2 -0.01 0.05 0.03 -0.04 7.44 7.47 2f6rA1 TRP 241 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.06 2f6rA1 TRP 241 HH2 -0.01 0.09 0.02 -0.04 7.19 7.24 2f6rA1 GLU 242 H 0.13 0.08 0.13 -0.55 8.60 8.40 2f6rA1 GLU 242 HA 0.03 0.19 0.35 -0.75 4.29 4.10 2f6rA1 GLU 242 HB2 0.05 0.04 0.17 -0.04 2.09 2.30 2f6rA1 GLU 242 HB3 0.05 0.09 0.15 -0.04 1.99 2.24 2f6rA1 SER 243 H 0.03 0.21 0.17 -0.55 8.46 8.32 2f6rA1 SER 243 HA 0.03 0.12 0.32 -0.75 4.49 4.20 2f6rA1 SER 243 HB2 0.03 0.08 0.15 -0.04 3.95 4.17 2f6rA1 SER 243 HB3 0.05 -0.00 0.16 -0.04 3.93 4.10 2f6rA1 HIS 244 H 0.03 0.08 -0.24 -0.55 8.41 7.75 2f6rA1 HIS 244 HA 0.03 0.00 0.32 -0.75 4.63 4.23 2f6rA1 HIS 244 HB2 0.02 0.00 0.06 -0.04 3.26 3.31 2f6rA1 HIS 244 HB3 0.02 0.00 0.07 -0.04 3.20 3.25 2f6rA1 HIS 244 HD2 0.01 0.03 -0.31 -0.04 6.97 6.66 2f6rA1 HIS 244 HE1 0.03 0.02 -0.00 -0.04 7.75 7.75 2f6rA1 VAL 245 H -0.43 0.26 -0.25 -0.55 8.24 7.27 2f6rA1 VAL 245 HA -0.05 0.13 0.49 -0.75 4.13 3.95 2f6rA1 VAL 245 HB -0.00 0.13 0.02 -0.04 2.12 2.22 2f6rA1 VAL 245 HG13 -0.16 0.02 -0.08 -0.04 0.97 0.71 2f6rA1 VAL 245 HG23 -0.42 -0.01 0.01 -0.04 0.95 0.49 2f6rA1 THR 246 H 0.03 0.32 -0.19 -0.55 8.28 7.89 2f6rA1 THR 246 HA 0.11 0.07 0.42 -0.75 4.39 4.23 2f6rA1 THR 246 HB 0.05 0.11 0.10 -0.04 4.32 4.55 2f6rA1 THR 246 HG23 0.07 -0.01 -0.12 -0.04 1.22 1.12 2f6rA1 GLN 247 H 0.05 0.45 -0.15 -0.55 8.47 8.28 2f6rA1 GLN 247 HA 0.05 0.03 0.37 -0.75 4.36 4.05 2f6rA1 GLN 247 HB2 0.05 0.02 0.10 -0.04 2.15 2.27 2f6rA1 GLN 247 HB3 0.07 0.07 0.12 -0.04 2.02 2.24 2f6rA1 GLN 247 HG2 0.03 -0.00 -0.02 -0.04 2.40 2.36 2f6rA1 GLN 247 HG3 0.03 0.02 -0.16 -0.04 2.39 2.24 2f6rA1 GLN 247 HE21 -0.05 0.07 -0.02 -0.04 6.97 6.93 2f6rA1 GLN 247 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.63 2f6rA1 SER 248 H 0.06 0.43 -0.18 -0.55 8.46 8.23 2f6rA1 SER 248 HA 0.05 0.03 0.46 -0.75 4.49 4.27 2f6rA1 SER 248 HB2 0.08 0.01 0.16 -0.04 3.95 4.15 2f6rA1 SER 248 HB3 0.04 0.06 0.21 -0.04 3.93 4.20 2f6rA1 GLN 249 H 0.05 0.51 -0.16 -0.55 8.47 8.33 2f6rA1 GLN 249 HA 0.04 0.06 0.41 -0.75 4.36 4.12 2f6rA1 GLN 249 HB2 0.08 0.12 0.21 -0.04 2.15 2.52 2f6rA1 GLN 249 HB3 0.06 -0.06 -0.10 -0.04 2.02 1.88 2f6rA1 GLN 249 HG2 0.03 0.05 0.04 -0.04 2.40 2.48 2f6rA1 GLN 249 HG3 0.03 0.06 0.07 -0.04 2.39 2.51 2f6rA1 GLN 249 HE21 0.44 0.09 0.09 -0.04 6.97 7.55 2f6rA1 GLN 249 HE22 0.18 -0.00 -0.10 -0.04 7.69 7.73 2f6rA1 VAL 250 H 0.09 0.61 -0.08 -0.55 8.24 8.31 2f6rA1 VAL 250 HA 0.20 -0.01 0.41 -0.75 4.13 3.98 2f6rA1 VAL 250 HB 0.09 0.10 0.11 -0.04 2.12 2.38 2f6rA1 VAL 250 HG13 0.15 -0.01 -0.20 -0.04 0.97 0.86 2f6rA1 VAL 250 HG23 0.13 0.02 -0.02 -0.04 0.95 1.03 2f6rA1 GLU 251 H 0.09 0.66 -0.07 -0.55 8.60 8.73 2f6rA1 GLU 251 HA 0.17 0.03 0.50 -0.75 4.29 4.24 2f6rA1 GLU 251 HB2 0.06 0.07 0.17 -0.04 2.09 2.35 2f6rA1 GLU 251 HB3 0.08 -0.02 0.01 -0.04 1.99 2.02 2f6rA1 GLU 251 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 2f6rA1 GLU 251 HG3 0.03 0.04 0.05 -0.04 2.34 2.41 2f6rA1 LYS 252 H 0.09 0.62 -0.11 -0.55 8.42 8.46 2f6rA1 LYS 252 HA 0.07 0.01 0.48 -0.75 4.32 4.13 2f6rA1 LYS 252 HB2 0.04 0.08 0.22 -0.04 1.87 2.18 2f6rA1 LYS 252 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 2f6rA1 LYS 252 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 2f6rA1 LYS 252 HG3 0.03 0.05 0.09 -0.04 1.46 1.59 2f6rA1 LYS 252 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 2f6rA1 LYS 252 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2f6rA1 LYS 252 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2f6rA1 LYS 252 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.92 2f6rA1 ALA 253 H 0.09 0.66 -0.01 -0.55 8.40 8.59 2f6rA1 ALA 253 HA -0.02 0.22 0.55 -0.75 4.34 4.34 2f6rA1 ALA 253 HB3 -0.07 -0.03 0.12 -0.04 1.41 1.39 2f6rA1 TRP 254 H 0.43 0.62 -0.19 -0.55 7.97 8.28 2f6rA1 TRP 254 HA 0.25 -0.03 0.34 -0.75 4.62 4.42 2f6rA1 TRP 254 HB2 0.15 -0.01 0.09 -0.04 3.23 3.42 2f6rA1 TRP 254 HB3 0.09 0.08 0.21 -0.04 3.23 3.57 2f6rA1 TRP 254 HD1 0.04 0.01 -0.12 -0.04 7.22 7.10 2f6rA1 TRP 254 HE1 0.02 0.04 -0.02 -0.04 10.20 10.19 2f6rA1 TRP 254 HE3 0.05 -0.04 -0.05 -0.04 7.59 7.50 2f6rA1 TRP 254 HZ2 0.00 0.10 -0.09 -0.04 7.44 7.41 2f6rA1 TRP 254 HZ3 -0.08 -0.09 -0.11 -0.04 7.13 6.81 2f6rA1 TRP 254 HH2 -0.01 -0.02 -0.24 -0.04 7.19 6.87 2f6rA1 ASN 255 H 0.26 0.66 -0.05 -0.55 8.53 8.85 2f6rA1 ASN 255 HA 0.03 -0.00 0.43 -0.75 4.76 4.46 2f6rA1 ASN 255 HB2 0.08 0.11 0.19 -0.04 2.88 3.23 2f6rA1 ASN 255 HB3 0.05 -0.05 0.05 -0.04 2.79 2.79 2f6rA1 ASN 255 HD21 0.10 -0.08 -0.03 -0.04 7.03 6.98 2f6rA1 ASN 255 HD22 0.07 -0.03 -0.05 -0.04 7.74 7.69 2f6rA1 LEU 256 H 0.05 0.54 -0.17 -0.55 8.37 8.24 2f6rA1 LEU 256 HA -0.02 0.02 0.44 -0.75 4.35 4.03 2f6rA1 LEU 256 HB2 0.01 0.15 0.18 -0.04 1.64 1.93 2f6rA1 LEU 256 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.55 2f6rA1 LEU 256 HG 0.01 0.04 0.03 -0.04 1.64 1.68 2f6rA1 LEU 256 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2f6rA1 LEU 256 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 2f6rA1 LEU 257 H 0.02 0.58 -0.11 -0.55 8.37 8.32 2f6rA1 LEU 257 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 2f6rA1 LEU 257 HB2 0.30 -0.01 0.07 -0.04 1.64 1.96 2f6rA1 LEU 257 HB3 -0.21 0.19 0.20 -0.04 1.64 1.77 2f6rA1 LEU 257 HG -0.41 0.03 -0.33 -0.04 1.64 0.89 2f6rA1 LEU 257 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2f6rA1 LEU 257 HD23 -0.38 -0.03 -0.09 -0.04 0.89 0.34 2f6rA1 GLN 258 H -0.32 0.62 -0.09 -0.55 8.47 8.13 2f6rA1 GLN 258 HA -0.34 -0.02 0.35 -0.75 4.36 3.59 2f6rA1 GLN 258 HB2 -0.18 0.12 0.15 -0.04 2.15 2.21 2f6rA1 GLN 258 HB3 -0.17 -0.04 0.03 -0.04 2.02 1.80 2f6rA1 GLN 258 HG2 -0.93 0.23 0.05 -0.04 2.40 1.71 2f6rA1 GLN 258 HG3 -0.25 -0.06 -0.01 -0.04 2.39 2.03 2f6rA1 GLN 258 HE21 -0.73 -0.04 -0.06 -0.04 6.97 6.10 2f6rA1 GLN 258 HE22 -2.12 -0.00 -0.04 -0.04 7.69 5.49 2f6rA1 LYS 259 H -0.11 0.35 -0.30 -0.55 8.42 7.80 2f6rA1 LYS 259 HA -0.08 0.02 0.47 -0.75 4.32 3.98 2f6rA1 LYS 259 HB2 -0.05 0.12 0.11 -0.04 1.87 2.01 2f6rA1 LYS 259 HB3 -0.04 -0.08 0.11 -0.04 1.79 1.74 2f6rA1 LYS 259 HG2 -0.04 -0.07 0.04 -0.04 1.46 1.35 2f6rA1 LYS 259 HG3 -0.05 0.18 0.10 -0.04 1.46 1.66 2f6rA1 LYS 259 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 2f6rA1 LYS 259 HD3 -0.02 -0.07 0.01 -0.04 1.68 1.56 2f6rA1 LYS 259 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 2f6rA1 LYS 259 HE3 -0.01 0.09 -0.05 -0.04 2.99 2.98 2f6rA1 ARG 260 H -0.13 0.45 -0.31 -0.55 8.46 7.92 2f6rA1 ARG 260 HA -0.08 0.16 0.95 -0.75 4.34 4.63 2f6rA1 ARG 260 HB2 -0.04 -0.08 0.14 -0.04 1.90 1.87 2f6rA1 ARG 260 HB3 -0.04 -0.05 -0.00 -0.04 1.80 1.67 2f6rA1 ARG 260 HG2 -0.07 0.14 0.12 -0.04 1.67 1.82 2f6rA1 ARG 260 HG3 -0.13 -0.00 -0.17 -0.04 1.67 1.33 2f6rA1 ARG 260 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 2f6rA1 ARG 260 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.13 2f6rA1 LEU 261 H -0.23 0.27 -0.14 -0.55 8.37 7.73 2f6rA1 LEU 261 HA -0.55 0.01 0.55 -0.75 4.35 3.61 2f6rA1 LEU 261 HB2 -0.24 0.13 0.12 -0.04 1.64 1.61 2f6rA1 LEU 261 HB3 -0.29 -0.06 0.00 -0.04 1.64 1.25 2f6rA1 LEU 261 HG -0.41 0.20 -0.09 -0.04 1.64 1.29 2f6rA1 LEU 261 HD13 -0.31 -0.02 -0.02 -0.04 0.93 0.54 2f6rA1 LEU 261 HD23 -0.87 -0.03 -0.03 -0.04 0.89 -0.07 2f6rA1 PRO 262 HA -0.06 0.16 0.46 -0.51 4.44 4.48 2f6rA1 PRO 262 HB2 -0.02 0.00 0.06 -0.04 2.28 2.28 2f6rA1 PRO 262 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 2f6rA1 PRO 262 HG2 -0.02 0.07 0.04 -0.04 2.03 2.07 2f6rA1 PRO 262 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 2f6rA1 PRO 262 HD2 -0.31 0.04 0.17 -0.04 3.68 3.54 2f6rA1 PRO 262 HD3 -0.19 0.17 0.19 -0.04 3.65 3.77