============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 7 1.000 6.621 1.594 -3.604 -99.200 -91.000 HIS 30 0.900 13.474 -5.872 13.266 -99.200 -91.000 TYR 49 0.840 7.336 4.234 10.747 -99.200 -91.000 PHE 54 1.000 13.386 8.079 2.777 -99.200 -91.000 TRP 59 1.040 12.549 7.467 -14.132 -99.200 -91.000 TRP6 59 1.020 11.873 5.985 -15.830 -99.200 -91.000 PHE 70 1.000 12.239 9.178 -2.989 -99.200 -91.000 PHE 74 1.000 15.420 14.179 -2.272 -99.200 -91.000 PHE 77 1.000 13.782 12.661 1.974 -99.200 -91.000 PHE 90 1.000 14.132 0.412 -1.767 -99.200 -91.000 TYR 97 0.840 19.801 5.391 -19.081 -99.200 -91.000 HIS 99 0.900 25.657 10.768 -13.385 -99.200 -91.000 PHE 100 1.000 23.297 0.374 -11.736 -99.200 -91.000 PHE 139 1.000 19.329 -1.890 1.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f6rA1 SER 2 HA 0.09 -0.04 0.21 -0.75 4.49 4.00 3f6rA1 SER 2 HB2 -0.17 -0.04 -0.10 -0.04 3.95 3.59 3f6rA1 SER 2 HB3 -0.02 -0.09 0.04 -0.04 3.93 3.82 3f6rA1 LYS 3 H 0.03 0.11 0.20 -0.55 8.42 8.20 3f6rA1 LYS 3 HA 0.08 0.30 1.13 -0.75 4.32 5.07 3f6rA1 LYS 3 HB2 -0.04 0.04 0.32 -0.04 1.87 2.14 3f6rA1 LYS 3 HB3 -0.07 0.00 -0.01 -0.04 1.79 1.66 3f6rA1 LYS 3 HG2 -0.02 0.01 0.05 -0.04 1.46 1.46 3f6rA1 LYS 3 HG3 -0.02 -0.03 -0.08 -0.04 1.46 1.29 3f6rA1 LYS 3 HD2 -0.11 -0.07 0.00 -0.04 1.69 1.47 3f6rA1 LYS 3 HD3 -0.16 0.18 0.08 -0.04 1.68 1.74 3f6rA1 LYS 3 HE2 -0.43 -0.02 -0.07 -0.04 2.99 2.43 3f6rA1 LYS 3 HE3 -0.67 -0.01 -0.20 -0.04 2.99 2.07 3f6rA1 VAL 4 H 0.14 0.84 0.33 -0.55 8.24 9.00 3f6rA1 VAL 4 HA 0.06 0.24 0.99 -0.75 4.13 4.66 3f6rA1 VAL 4 HB 0.02 -0.07 -0.05 -0.04 2.12 1.99 3f6rA1 VAL 4 HG13 -0.05 -0.02 -0.26 -0.04 0.97 0.60 3f6rA1 VAL 4 HG23 -0.08 0.03 -0.37 -0.04 0.95 0.49 3f6rA1 LEU 5 H -0.15 0.60 0.36 -0.55 8.37 8.63 3f6rA1 LEU 5 HA -0.27 0.16 1.06 -0.75 4.35 4.53 3f6rA1 LEU 5 HB2 -2.06 0.08 0.01 -0.04 1.64 -0.37 3f6rA1 LEU 5 HB3 -0.66 0.04 0.19 -0.04 1.64 1.17 3f6rA1 LEU 5 HG -0.32 -0.10 -0.44 -0.04 1.64 0.74 3f6rA1 LEU 5 HD13 -0.28 0.03 -0.08 -0.04 0.93 0.55 3f6rA1 LEU 5 HD23 -0.36 0.03 -0.18 -0.04 0.89 0.34 3f6rA1 ILE 6 H -0.06 0.92 0.40 -0.55 8.25 8.96 3f6rA1 ILE 6 HA 0.01 0.27 1.09 -0.75 4.18 4.80 3f6rA1 ILE 6 HB 0.10 -0.05 0.11 -0.04 1.89 2.01 3f6rA1 ILE 6 HG12 0.02 0.03 -0.28 -0.04 1.49 1.21 3f6rA1 ILE 6 HG13 0.00 0.04 -0.36 -0.04 1.21 0.86 3f6rA1 ILE 6 HG23 0.26 -0.02 -0.12 -0.04 0.93 1.00 3f6rA1 ILE 6 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.60 3f6rA1 VAL 7 H 0.10 0.73 0.37 -0.55 8.24 8.89 3f6rA1 VAL 7 HA 0.11 0.39 1.11 -0.75 4.13 4.99 3f6rA1 VAL 7 HB 0.31 -0.02 0.05 -0.04 2.12 2.43 3f6rA1 VAL 7 HG13 0.08 -0.02 -0.13 -0.04 0.97 0.86 3f6rA1 VAL 7 HG23 -0.03 0.03 -0.27 -0.04 0.95 0.63 3f6rA1 PHE 8 H -0.15 0.37 0.40 -0.55 8.34 8.41 3f6rA1 PHE 8 HA 0.19 0.37 1.07 -0.75 4.62 5.50 3f6rA1 PHE 8 HB2 0.09 -0.12 -0.13 -0.04 3.15 2.94 3f6rA1 PHE 8 HB3 0.23 0.10 -0.21 -0.04 3.06 3.14 3f6rA1 PHE 8 HD2 0.13 -0.03 -0.35 -0.04 7.28 6.99 3f6rA1 PHE 8 HE2 0.07 0.03 -0.20 -0.04 7.38 7.25 3f6rA1 PHE 8 HZ 0.06 0.06 -0.10 -0.04 7.32 7.30 3f6rA1 GLY 9 H 0.22 0.62 0.25 -0.55 8.43 8.97 3f6rA1 GLY 9 HA2 0.11 0.13 0.76 -0.51 4.01 4.50 3f6rA1 GLY 9 HA3 0.22 -0.06 0.38 -0.51 4.01 4.04 3f6rA1 SER 10 H 0.20 0.39 0.08 -0.55 8.46 8.57 3f6rA1 SER 10 HA 0.20 0.04 0.96 -0.75 4.49 4.93 3f6rA1 SER 10 HB2 0.38 0.10 -0.37 -0.04 3.95 4.02 3f6rA1 SER 10 HB3 0.31 0.22 -0.01 -0.04 3.93 4.40 3f6rA1 SER 11 H 0.26 0.05 0.21 -0.55 8.46 8.44 3f6rA1 SER 11 HA 0.02 0.27 0.83 -0.75 4.49 4.86 3f6rA1 SER 11 HB2 0.30 -0.07 0.17 -0.04 3.95 4.32 3f6rA1 SER 11 HB3 -0.16 0.15 0.02 -0.04 3.93 3.89 3f6rA1 THR 12 H 0.23 -0.12 0.18 -0.55 8.28 8.02 3f6rA1 THR 12 HA 0.09 0.40 0.96 -0.75 4.39 5.08 3f6rA1 THR 12 HB 0.11 0.13 0.13 -0.04 4.32 4.65 3f6rA1 THR 12 HG23 0.27 0.02 -0.03 -0.04 1.22 1.44 3f6rA1 GLY 13 H 0.11 -0.19 -0.03 -0.55 8.43 7.77 3f6rA1 GLY 13 HA2 0.07 0.05 0.21 -0.51 4.01 3.82 3f6rA1 GLY 13 HA3 0.05 0.42 0.84 -0.51 4.01 4.81 3f6rA1 ASN 14 H 0.06 0.04 0.01 -0.55 8.53 8.09 3f6rA1 ASN 14 HA 0.00 0.13 0.43 -0.75 4.76 4.57 3f6rA1 ASN 14 HB2 0.01 -0.10 0.07 -0.04 2.88 2.82 3f6rA1 ASN 14 HB3 -0.01 0.32 -0.19 -0.04 2.79 2.87 3f6rA1 ASN 14 HD21 0.02 0.11 -0.03 -0.04 7.03 7.09 3f6rA1 ASN 14 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.67 3f6rA1 THR 15 H 0.04 -0.02 0.00 -0.55 8.28 7.75 3f6rA1 THR 15 HA 0.06 0.21 0.42 -0.75 4.39 4.32 3f6rA1 THR 15 HB 0.09 -0.03 -0.05 -0.04 4.32 4.30 3f6rA1 THR 15 HG23 0.02 0.05 -0.21 -0.04 1.22 1.04 3f6rA1 GLU 16 H -0.04 -0.10 -0.54 -0.55 8.60 7.37 3f6rA1 GLU 16 HA -1.15 0.14 0.38 -0.75 4.29 2.91 3f6rA1 GLU 16 HB2 -0.01 -0.08 -0.03 -0.04 2.09 1.93 3f6rA1 GLU 16 HB3 -0.07 0.14 0.07 -0.04 1.99 2.09 3f6rA1 GLU 16 HG2 -0.12 0.06 -0.25 -0.04 2.34 1.98 3f6rA1 GLU 16 HG3 -0.42 0.02 -0.09 -0.04 2.34 1.81 3f6rA1 SER 17 H -0.08 0.58 -0.05 -0.55 8.46 8.36 3f6rA1 SER 17 HA -0.08 0.10 0.37 -0.75 4.49 4.12 3f6rA1 SER 17 HB2 -0.03 0.13 0.17 -0.04 3.95 4.19 3f6rA1 SER 17 HB3 -0.03 0.10 0.22 -0.04 3.93 4.18 3f6rA1 ILE 18 H -0.06 0.26 -0.51 -0.55 8.25 7.39 3f6rA1 ILE 18 HA -0.10 0.05 0.47 -0.75 4.18 3.84 3f6rA1 ILE 18 HB 0.07 0.02 -0.04 -0.04 1.89 1.90 3f6rA1 ILE 18 HG12 -0.04 0.02 -0.19 -0.04 1.49 1.24 3f6rA1 ILE 18 HG13 -0.02 0.02 -0.07 -0.04 1.21 1.10 3f6rA1 ILE 18 HG23 -0.28 0.01 -0.21 -0.04 0.93 0.41 3f6rA1 ILE 18 HD13 0.02 -0.00 -0.29 -0.04 0.88 0.57 3f6rA1 ALA 19 H -0.15 0.38 -0.27 -0.55 8.40 7.81 3f6rA1 ALA 19 HA -0.31 0.08 0.40 -0.75 4.34 3.76 3f6rA1 ALA 19 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.35 3f6rA1 GLN 20 H -0.15 0.35 -0.30 -0.55 8.47 7.83 3f6rA1 GLN 20 HA -0.03 0.13 0.55 -0.75 4.36 4.25 3f6rA1 GLN 20 HB2 -0.06 0.02 0.04 -0.04 2.15 2.11 3f6rA1 GLN 20 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.96 3f6rA1 GLN 20 HG2 -0.03 0.03 -0.10 -0.04 2.40 2.27 3f6rA1 GLN 20 HG3 -0.17 0.15 -0.11 -0.04 2.39 2.22 3f6rA1 GLN 20 HE21 0.02 -0.00 -0.08 -0.04 6.97 6.87 3f6rA1 GLN 20 HE22 0.03 0.03 -0.09 -0.04 7.69 7.62 3f6rA1 LYS 21 H -0.08 0.37 -0.12 -0.55 8.42 8.03 3f6rA1 LYS 21 HA -0.04 0.08 0.44 -0.75 4.32 4.05 3f6rA1 LYS 21 HB2 -0.05 0.02 0.13 -0.04 1.87 1.93 3f6rA1 LYS 21 HB3 -0.07 0.06 0.07 -0.04 1.79 1.80 3f6rA1 LYS 21 HG2 -0.03 -0.04 -0.05 -0.04 1.46 1.29 3f6rA1 LYS 21 HG3 -0.03 0.03 -0.16 -0.04 1.46 1.26 3f6rA1 LYS 21 HD2 -0.02 -0.00 0.08 -0.04 1.69 1.70 3f6rA1 LYS 21 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 3f6rA1 LYS 21 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 3f6rA1 LYS 21 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 3f6rA1 LEU 22 H -0.13 0.46 -0.27 -0.55 8.37 7.88 3f6rA1 LEU 22 HA -0.06 0.05 0.37 -0.75 4.35 3.95 3f6rA1 LEU 22 HB2 -0.23 0.03 0.04 -0.04 1.64 1.44 3f6rA1 LEU 22 HB3 -0.12 0.01 -0.10 -0.04 1.64 1.39 3f6rA1 LEU 22 HG -0.28 0.23 0.04 -0.04 1.64 1.58 3f6rA1 LEU 22 HD13 -0.67 -0.03 -0.17 -0.04 0.93 0.02 3f6rA1 LEU 22 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 3f6rA1 GLU 23 H -0.05 0.32 -0.48 -0.55 8.60 7.85 3f6rA1 GLU 23 HA -0.00 0.03 0.36 -0.75 4.29 3.93 3f6rA1 GLU 23 HB2 0.02 0.05 0.07 -0.04 2.09 2.19 3f6rA1 GLU 23 HB3 0.00 0.13 0.10 -0.04 1.99 2.18 3f6rA1 GLU 23 HG2 0.02 0.01 -0.17 -0.04 2.34 2.16 3f6rA1 GLU 23 HG3 0.03 -0.03 -0.07 -0.04 2.34 2.23 3f6rA1 GLU 24 H -0.02 0.32 -0.42 -0.55 8.60 7.94 3f6rA1 GLU 24 HA 0.00 0.06 0.38 -0.75 4.29 3.99 3f6rA1 GLU 24 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 3f6rA1 GLU 24 HB3 -0.01 0.12 0.14 -0.04 1.99 2.20 3f6rA1 GLU 24 HG2 -0.00 0.02 -0.18 -0.04 2.34 2.13 3f6rA1 GLU 24 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 3f6rA1 LEU 25 H -0.02 0.34 -0.21 -0.55 8.37 7.93 3f6rA1 LEU 25 HA -0.00 0.08 0.37 -0.75 4.35 4.05 3f6rA1 LEU 25 HB2 -0.02 0.03 0.07 -0.04 1.64 1.68 3f6rA1 LEU 25 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 3f6rA1 LEU 25 HG -0.02 0.14 -0.01 -0.04 1.64 1.71 3f6rA1 LEU 25 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.71 3f6rA1 LEU 25 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.78 3f6rA1 ILE 26 H -0.00 0.39 -0.17 -0.55 8.25 7.92 3f6rA1 ILE 26 HA 0.06 0.13 0.52 -0.75 4.18 4.13 3f6rA1 ILE 26 HB 0.00 0.03 0.04 -0.04 1.89 1.92 3f6rA1 ILE 26 HG12 -0.05 0.04 -0.06 -0.04 1.49 1.38 3f6rA1 ILE 26 HG13 -0.04 0.01 0.01 -0.04 1.21 1.15 3f6rA1 ILE 26 HG23 -0.00 0.01 -0.22 -0.04 0.93 0.67 3f6rA1 ILE 26 HD13 -0.08 -0.02 -0.14 -0.04 0.88 0.59 3f6rA1 ALA 27 H 0.03 0.41 -0.06 -0.55 8.40 8.23 3f6rA1 ALA 27 HA 0.06 0.40 0.56 -0.75 4.34 4.60 3f6rA1 ALA 27 HB3 0.02 -0.02 0.14 -0.04 1.41 1.52 3f6rA1 ALA 28 H 0.02 0.23 -0.64 -0.55 8.40 7.46 3f6rA1 ALA 28 HA -0.00 0.01 0.46 -0.75 4.34 4.05 3f6rA1 ALA 28 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 3f6rA1 GLY 29 H 0.04 0.39 -0.44 -0.55 8.43 7.87 3f6rA1 GLY 29 HA2 -0.02 0.02 0.46 -0.51 4.01 3.96 3f6rA1 GLY 29 HA3 0.05 -0.00 0.34 -0.51 4.01 3.89 3f6rA1 GLY 30 H -0.06 0.34 -0.47 -0.55 8.43 7.69 3f6rA1 GLY 30 HA2 -0.10 -0.04 0.25 -0.51 4.01 3.61 3f6rA1 GLY 30 HA3 -0.22 0.10 0.70 -0.51 4.01 4.09 3f6rA1 HIS 31 H -0.02 0.15 0.02 -0.55 8.41 8.01 3f6rA1 HIS 31 HA 0.00 0.35 0.84 -0.75 4.63 5.06 3f6rA1 HIS 31 HB2 -0.00 -0.12 -0.25 -0.04 3.26 2.85 3f6rA1 HIS 31 HB3 0.01 0.06 -0.15 -0.04 3.20 3.07 3f6rA1 HIS 31 HD2 -0.02 -0.06 -0.09 -0.04 6.97 6.76 3f6rA1 HIS 31 HE1 -0.01 0.05 -0.04 -0.04 7.75 7.71 3f6rA1 GLU 32 H 0.11 0.69 0.32 -0.55 8.60 9.18 3f6rA1 GLU 32 HA 0.06 0.05 0.77 -0.75 4.29 4.41 3f6rA1 GLU 32 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 3f6rA1 GLU 32 HB3 0.05 0.01 0.25 -0.04 1.99 2.26 3f6rA1 GLU 32 HG2 0.06 -0.03 -0.20 -0.04 2.34 2.14 3f6rA1 GLU 32 HG3 0.04 -0.01 0.01 -0.04 2.34 2.34 3f6rA1 VAL 33 H 0.06 0.18 0.20 -0.55 8.24 8.14 3f6rA1 VAL 33 HA 0.08 0.34 0.99 -0.75 4.13 4.79 3f6rA1 VAL 33 HB 0.04 -0.03 0.10 -0.04 2.12 2.20 3f6rA1 VAL 33 HG13 0.03 -0.04 -0.18 -0.04 0.97 0.73 3f6rA1 VAL 33 HG23 0.05 0.04 -0.13 -0.04 0.95 0.86 3f6rA1 THR 34 H 0.07 0.75 0.43 -0.55 8.28 8.98 3f6rA1 THR 34 HA 0.07 0.14 0.95 -0.75 4.39 4.80 3f6rA1 THR 34 HB 0.09 0.02 0.16 -0.04 4.32 4.56 3f6rA1 THR 34 HG23 0.07 -0.02 -0.19 -0.04 1.22 1.04 3f6rA1 LEU 35 H 0.06 0.21 0.11 -0.55 8.37 8.21 3f6rA1 LEU 35 HA 0.10 0.26 1.01 -0.75 4.35 4.97 3f6rA1 LEU 35 HB2 0.09 0.02 -0.05 -0.04 1.64 1.66 3f6rA1 LEU 35 HB3 0.10 -0.00 0.11 -0.04 1.64 1.80 3f6rA1 LEU 35 HG 0.28 -0.07 -0.32 -0.04 1.64 1.49 3f6rA1 LEU 35 HD13 0.31 0.04 -0.13 -0.04 0.93 1.10 3f6rA1 LEU 35 HD23 0.09 -0.01 -0.13 -0.04 0.89 0.80 3f6rA1 LEU 36 H 0.10 0.85 0.40 -0.55 8.37 9.17 3f6rA1 LEU 36 HA 0.01 0.16 0.95 -0.75 4.35 4.71 3f6rA1 LEU 36 HB2 -0.02 0.03 -0.00 -0.04 1.64 1.60 3f6rA1 LEU 36 HB3 -0.04 -0.02 -0.17 -0.04 1.64 1.37 3f6rA1 LEU 36 HG 0.00 -0.00 -0.40 -0.04 1.64 1.19 3f6rA1 LEU 36 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.73 3f6rA1 LEU 36 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 3f6rA1 ASN 37 H -0.12 0.22 0.13 -0.55 8.53 8.22 3f6rA1 ASN 37 HA -1.13 0.10 0.88 -0.75 4.76 3.85 3f6rA1 ASN 37 HB2 -0.24 0.06 0.12 -0.04 2.88 2.78 3f6rA1 ASN 37 HB3 -0.14 0.05 0.20 -0.04 2.79 2.86 3f6rA1 ASN 37 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 3f6rA1 ASN 37 HD22 0.00 0.08 0.02 -0.04 7.74 7.80 3f6rA1 ALA 38 H -0.29 0.67 0.29 -0.55 8.40 8.52 3f6rA1 ALA 38 HA -0.06 0.10 0.27 -0.75 4.34 3.90 3f6rA1 ALA 38 HB3 -0.01 -0.02 -0.11 -0.04 1.41 1.23 3f6rA1 ALA 39 H -0.11 -0.05 -0.53 -0.55 8.40 7.15 3f6rA1 ALA 39 HA -0.04 0.15 0.49 -0.75 4.34 4.19 3f6rA1 ALA 39 HB3 -0.04 -0.03 0.05 -0.04 1.41 1.35 3f6rA1 ASP 40 H -0.07 0.68 -0.14 -0.55 8.40 8.33 3f6rA1 ASP 40 HA -0.02 0.16 0.71 -0.75 4.63 4.73 3f6rA1 ASP 40 HB2 -0.04 0.04 0.12 -0.04 2.71 2.79 3f6rA1 ASP 40 HB3 -0.02 0.02 0.08 -0.04 2.70 2.74 3f6rA1 ALA 41 H -0.04 0.11 -0.21 -0.55 8.40 7.70 3f6rA1 ALA 41 HA -0.01 0.08 0.34 -0.75 4.34 3.99 3f6rA1 ALA 41 HB3 -0.02 0.01 -0.11 -0.04 1.41 1.25 3f6rA1 SER 42 H -0.00 0.19 0.14 -0.55 8.46 8.24 3f6rA1 SER 42 HA -0.01 0.09 0.83 -0.75 4.49 4.65 3f6rA1 SER 42 HB2 -0.00 -0.05 0.05 -0.04 3.95 3.90 3f6rA1 SER 42 HB3 -0.00 0.04 0.09 -0.04 3.93 4.01 3f6rA1 ALA 43 H -0.01 0.13 0.09 -0.55 8.40 8.06 3f6rA1 ALA 43 HA -0.01 0.07 0.14 -0.75 4.34 3.79 3f6rA1 ALA 43 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37 3f6rA1 GLU 44 H -0.00 -0.02 -0.18 -0.55 8.60 7.86 3f6rA1 GLU 44 HA -0.00 0.04 0.27 -0.75 4.29 3.83 3f6rA1 GLU 44 HB2 -0.00 -0.06 0.09 -0.04 2.09 2.07 3f6rA1 GLU 44 HB3 0.00 0.00 0.05 -0.04 1.99 2.01 3f6rA1 GLU 44 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.23 3f6rA1 GLU 44 HG3 0.00 0.10 -0.24 -0.04 2.34 2.16 3f6rA1 ASN 45 H -0.00 0.63 0.34 -0.55 8.53 8.96 3f6rA1 ASN 45 HA 0.01 0.09 0.40 -0.75 4.76 4.50 3f6rA1 ASN 45 HB2 0.01 -0.12 -0.24 -0.04 2.88 2.49 3f6rA1 ASN 45 HB3 0.01 0.09 0.08 -0.04 2.79 2.93 3f6rA1 ASN 45 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 3f6rA1 ASN 45 HD22 0.00 -0.01 0.01 -0.04 7.74 7.71 3f6rA1 LEU 46 H 0.01 0.58 -0.12 -0.55 8.37 8.29 3f6rA1 LEU 46 HA 0.05 0.05 0.27 -0.75 4.35 3.97 3f6rA1 LEU 46 HB2 0.00 0.14 0.06 -0.04 1.64 1.80 3f6rA1 LEU 46 HB3 -0.01 -0.12 0.03 -0.04 1.64 1.50 3f6rA1 LEU 46 HG -0.06 -0.03 -0.21 -0.04 1.64 1.31 3f6rA1 LEU 46 HD13 0.02 0.03 -0.02 -0.04 0.93 0.93 3f6rA1 LEU 46 HD23 -0.01 -0.05 -0.23 -0.04 0.89 0.57 3f6rA1 ALA 47 H 0.03 0.41 -0.15 -0.55 8.40 8.14 3f6rA1 ALA 47 HA 0.12 0.05 0.45 -0.75 4.34 4.21 3f6rA1 ALA 47 HB3 0.02 0.01 -0.18 -0.04 1.41 1.22 3f6rA1 ASP 48 H 0.08 0.38 -0.29 -0.55 8.40 8.01 3f6rA1 ASP 48 HA 0.03 -0.00 0.36 -0.75 4.63 4.27 3f6rA1 ASP 48 HB2 0.02 -0.00 0.17 -0.04 2.71 2.86 3f6rA1 ASP 48 HB3 0.01 0.04 0.11 -0.04 2.70 2.82 3f6rA1 GLY 49 H -0.03 0.13 0.16 -0.55 8.43 8.15 3f6rA1 GLY 49 HA2 -0.11 -0.06 0.36 -0.51 4.01 3.69 3f6rA1 GLY 49 HA3 -0.26 0.14 0.71 -0.51 4.01 4.08 3f6rA1 TYR 50 H 0.07 0.63 -0.22 -0.55 8.29 8.21 3f6rA1 TYR 50 HA -0.02 0.03 0.62 -0.75 4.56 4.44 3f6rA1 TYR 50 HB2 -0.03 0.12 0.07 -0.04 3.06 3.17 3f6rA1 TYR 50 HB3 -0.04 0.07 0.00 -0.04 2.98 2.97 3f6rA1 TYR 50 HD2 -0.02 0.01 -0.40 -0.04 7.15 6.69 3f6rA1 TYR 50 HE2 -0.01 0.07 -0.11 -0.04 6.85 6.76 3f6rA1 ASP 51 H 0.07 0.41 0.45 -0.55 8.40 8.79 3f6rA1 ASP 51 HA 0.02 0.08 0.66 -0.75 4.63 4.64 3f6rA1 ASP 51 HB2 -0.00 0.00 0.19 -0.04 2.71 2.86 3f6rA1 ASP 51 HB3 -0.01 0.01 0.14 -0.04 2.70 2.79 3f6rA1 ALA 52 H 0.04 0.38 0.24 -0.55 8.40 8.52 3f6rA1 ALA 52 HA -0.01 0.32 0.74 -0.75 4.34 4.64 3f6rA1 ALA 52 HB3 -0.05 -0.03 -0.13 -0.04 1.41 1.16 3f6rA1 VAL 53 H -0.06 0.62 0.32 -0.55 8.24 8.57 3f6rA1 VAL 53 HA -0.22 0.24 0.95 -0.75 4.13 4.34 3f6rA1 VAL 53 HB -0.26 -0.03 0.09 -0.04 2.12 1.88 3f6rA1 VAL 53 HG13 -0.80 -0.03 -0.22 -0.04 0.97 -0.12 3f6rA1 VAL 53 HG23 -0.15 0.01 -0.21 -0.04 0.95 0.55 3f6rA1 LEU 54 H -0.14 0.60 0.31 -0.55 8.37 8.59 3f6rA1 LEU 54 HA 0.07 0.28 1.04 -0.75 4.35 4.98 3f6rA1 LEU 54 HB2 0.21 -0.08 0.06 -0.04 1.64 1.79 3f6rA1 LEU 54 HB3 0.42 -0.04 -0.06 -0.04 1.64 1.92 3f6rA1 LEU 54 HG -0.01 0.06 -0.15 -0.04 1.64 1.50 3f6rA1 LEU 54 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.73 3f6rA1 LEU 54 HD23 0.02 0.00 -0.30 -0.04 0.89 0.57 3f6rA1 PHE 55 H 0.25 0.58 0.44 -0.55 8.34 9.06 3f6rA1 PHE 55 HA 0.21 0.32 1.13 -0.75 4.62 5.53 3f6rA1 PHE 55 HB2 0.19 -0.03 0.15 -0.04 3.15 3.42 3f6rA1 PHE 55 HB3 0.42 -0.07 -0.03 -0.04 3.06 3.35 3f6rA1 PHE 55 HD2 0.30 -0.02 -0.06 -0.04 7.28 7.46 3f6rA1 PHE 55 HE2 -0.06 0.02 -0.12 -0.04 7.38 7.17 3f6rA1 PHE 55 HZ -0.42 0.03 -0.14 -0.04 7.32 6.75 3f6rA1 GLY 56 H 0.05 0.74 0.50 -0.55 8.43 9.17 3f6rA1 GLY 56 HA2 -1.32 0.41 1.03 -0.51 4.01 3.62 3f6rA1 GLY 56 HA3 -1.09 -0.06 0.31 -0.51 4.01 2.66 3f6rA1 CYS 57 H -0.48 0.40 0.29 -0.55 8.50 8.17 3f6rA1 CYS 57 HA -0.27 0.06 0.91 -0.75 4.58 4.52 3f6rA1 CYS 57 HB2 -1.94 0.15 -0.27 -0.04 2.97 0.87 3f6rA1 CYS 57 HB3 -0.90 0.06 -0.08 -0.04 2.97 2.01 3f6rA1 SER 58 H -0.02 0.16 0.34 -0.55 8.46 8.40 3f6rA1 SER 58 HA -0.24 0.23 0.87 -0.75 4.49 4.60 3f6rA1 SER 58 HB2 -0.34 0.17 0.19 -0.04 3.95 3.93 3f6rA1 SER 58 HB3 -0.07 -0.10 0.27 -0.04 3.93 4.00 3f6rA1 ALA 59 H -0.44 0.21 0.34 -0.55 8.40 7.97 3f6rA1 ALA 59 HA -0.14 0.19 0.90 -0.75 4.34 4.53 3f6rA1 ALA 59 HB3 -0.27 -0.03 0.13 -0.04 1.41 1.20 3f6rA1 TRP 60 H 0.06 0.59 0.24 -0.55 7.97 8.31 3f6rA1 TRP 60 HA -0.17 0.18 0.83 -0.75 4.62 4.70 3f6rA1 TRP 60 HB2 -0.07 0.11 0.03 -0.04 3.23 3.25 3f6rA1 TRP 60 HB3 -0.06 -0.10 0.16 -0.04 3.23 3.18 3f6rA1 TRP 60 HD1 -0.09 0.11 -0.34 -0.04 7.22 6.85 3f6rA1 TRP 60 HE1 -0.06 -0.20 -0.07 -0.04 10.20 9.83 3f6rA1 TRP 60 HE3 -0.05 0.06 0.01 -0.04 7.59 7.57 3f6rA1 TRP 60 HZ2 -0.03 -0.28 0.06 -0.04 7.44 7.15 3f6rA1 TRP 60 HZ3 -0.01 0.07 -0.00 -0.04 7.13 7.15 3f6rA1 TRP 60 HH2 -0.01 -0.00 0.00 -0.04 7.19 7.14 3f6rA1 GLY 61 H 0.28 0.05 0.08 -0.55 8.43 8.29 3f6rA1 GLY 61 HA2 0.09 -0.08 0.41 -0.51 4.01 3.92 3f6rA1 GLY 61 HA3 0.07 0.22 0.42 -0.51 4.01 4.20 3f6rA1 MET 62 H 0.07 0.06 0.14 -0.55 8.47 8.19 3f6rA1 MET 62 HA 0.11 0.11 0.46 -0.75 4.52 4.45 3f6rA1 MET 62 HB2 0.06 -0.07 0.15 -0.04 2.15 2.25 3f6rA1 MET 62 HB3 0.05 0.02 0.03 -0.04 2.03 2.09 3f6rA1 MET 62 HG2 0.05 0.01 0.02 -0.04 2.63 2.67 3f6rA1 MET 62 HG3 0.07 0.05 0.06 -0.04 2.56 2.71 3f6rA1 MET 62 HE3 0.05 0.01 0.01 -0.04 2.10 2.13 3f6rA1 GLU 63 H 0.06 -0.08 -0.09 -0.55 8.60 7.94 3f6rA1 GLU 63 HA 0.07 0.23 0.82 -0.75 4.29 4.65 3f6rA1 GLU 63 HB2 0.04 -0.20 0.21 -0.04 2.09 2.09 3f6rA1 GLU 63 HB3 0.04 0.06 0.07 -0.04 1.99 2.12 3f6rA1 GLU 63 HG2 0.04 0.09 -0.08 -0.04 2.34 2.34 3f6rA1 GLU 63 HG3 0.04 -0.13 -0.07 -0.04 2.34 2.14 3f6rA1 ASP 64 H 0.03 0.02 0.07 -0.55 8.40 7.98 3f6rA1 ASP 64 HA 0.04 0.14 0.55 -0.75 4.63 4.61 3f6rA1 ASP 64 HB2 -0.03 -0.04 0.15 -0.04 2.71 2.75 3f6rA1 ASP 64 HB3 0.01 0.04 0.10 -0.04 2.70 2.80 3f6rA1 LEU 65 H -0.08 0.12 0.09 -0.55 8.37 7.96 3f6rA1 LEU 65 HA -0.04 0.26 0.58 -0.75 4.35 4.40 3f6rA1 LEU 65 HB2 -0.14 0.04 0.04 -0.04 1.64 1.54 3f6rA1 LEU 65 HB3 -0.16 0.01 0.12 -0.04 1.64 1.57 3f6rA1 LEU 65 HG -0.15 -0.04 -0.18 -0.04 1.64 1.23 3f6rA1 LEU 65 HD13 -0.13 0.00 -0.26 -0.04 0.93 0.50 3f6rA1 LEU 65 HD23 -0.11 -0.00 -0.24 -0.04 0.89 0.49 3f6rA1 GLU 66 H 0.01 0.34 -0.08 -0.55 8.60 8.33 3f6rA1 GLU 66 HA -0.01 0.19 0.75 -0.75 4.29 4.47 3f6rA1 GLU 66 HB2 0.09 -0.16 -0.05 -0.04 2.09 1.94 3f6rA1 GLU 66 HB3 0.03 0.08 -0.01 -0.04 1.99 2.05 3f6rA1 GLU 66 HG2 0.01 0.11 -0.16 -0.04 2.34 2.26 3f6rA1 GLU 66 HG3 0.03 0.09 -0.35 -0.04 2.34 2.06 3f6rA1 MET 67 H -0.02 0.19 0.04 -0.55 8.47 8.13 3f6rA1 MET 67 HA -0.01 0.11 0.57 -0.75 4.52 4.43 3f6rA1 MET 67 HB2 -0.04 0.00 0.04 -0.04 2.15 2.12 3f6rA1 MET 67 HB3 -0.04 -0.00 0.04 -0.04 2.03 1.98 3f6rA1 MET 67 HG2 -0.24 -0.03 -0.07 -0.04 2.63 2.26 3f6rA1 MET 67 HG3 -0.18 0.03 -0.04 -0.04 2.56 2.33 3f6rA1 MET 67 HE3 -0.77 0.02 -0.08 -0.04 2.10 1.23 3f6rA1 GLN 68 H 0.12 0.41 0.26 -0.55 8.47 8.71 3f6rA1 GLN 68 HA -0.01 0.08 0.48 -0.75 4.36 4.14 3f6rA1 GLN 68 HB2 0.30 0.10 0.19 -0.04 2.15 2.70 3f6rA1 GLN 68 HB3 0.11 -0.05 0.15 -0.04 2.02 2.19 3f6rA1 GLN 68 HG2 -0.01 0.09 -0.02 -0.04 2.40 2.42 3f6rA1 GLN 68 HG3 0.17 -0.11 -0.36 -0.04 2.39 2.05 3f6rA1 GLN 68 HE21 0.00 0.09 -0.00 -0.04 6.97 7.02 3f6rA1 GLN 68 HE22 -0.04 0.18 -0.10 -0.04 7.69 7.69 3f6rA1 ASP 69 H -0.10 0.15 0.16 -0.55 8.40 8.06 3f6rA1 ASP 69 HA -0.01 0.15 0.07 -0.75 4.63 4.09 3f6rA1 ASP 69 HB2 -0.10 0.04 0.12 -0.04 2.71 2.73 3f6rA1 ASP 69 HB3 -0.08 0.01 0.05 -0.04 2.70 2.64 3f6rA1 ASP 70 H 0.01 -0.03 -0.14 -0.55 8.40 7.70 3f6rA1 ASP 70 HA -0.01 0.26 0.62 -0.75 4.63 4.74 3f6rA1 ASP 70 HB2 0.04 -0.17 0.05 -0.04 2.71 2.59 3f6rA1 ASP 70 HB3 -0.01 0.02 -0.02 -0.04 2.70 2.65 3f6rA1 PHE 71 H 0.18 0.00 -0.22 -0.55 8.34 7.74 3f6rA1 PHE 71 HA 0.02 0.15 0.49 -0.75 4.62 4.52 3f6rA1 PHE 71 HB2 -0.01 -0.16 0.14 -0.04 3.15 3.08 3f6rA1 PHE 71 HB3 -0.06 0.08 0.11 -0.04 3.06 3.15 3f6rA1 PHE 71 HD2 -0.11 -0.06 -0.19 -0.04 7.28 6.87 3f6rA1 PHE 71 HE2 -0.14 0.05 -0.11 -0.04 7.38 7.14 3f6rA1 PHE 71 HZ -0.09 0.07 -0.12 -0.04 7.32 7.14 3f6rA1 LEU 72 H 0.14 0.58 -0.04 -0.55 8.37 8.50 3f6rA1 LEU 72 HA 0.09 0.01 0.26 -0.75 4.35 3.96 3f6rA1 LEU 72 HB2 0.04 0.06 -0.10 -0.04 1.64 1.60 3f6rA1 LEU 72 HB3 0.02 0.06 0.01 -0.04 1.64 1.69 3f6rA1 LEU 72 HG 0.03 0.05 -0.19 -0.04 1.64 1.49 3f6rA1 LEU 72 HD13 0.07 -0.03 0.00 -0.04 0.93 0.94 3f6rA1 LEU 72 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 3f6rA1 SER 73 H 0.00 0.32 -0.38 -0.55 8.46 7.86 3f6rA1 SER 73 HA -0.01 0.01 0.32 -0.75 4.49 4.06 3f6rA1 SER 73 HB2 -0.02 0.08 0.03 -0.04 3.95 4.01 3f6rA1 SER 73 HB3 -0.02 0.03 -0.00 -0.04 3.93 3.90 3f6rA1 LEU 74 H -0.08 0.29 -0.38 -0.55 8.37 7.66 3f6rA1 LEU 74 HA -0.04 0.07 0.60 -0.75 4.35 4.23 3f6rA1 LEU 74 HB2 -0.10 0.13 0.11 -0.04 1.64 1.74 3f6rA1 LEU 74 HB3 -0.31 0.04 0.11 -0.04 1.64 1.43 3f6rA1 LEU 74 HG 0.01 -0.05 -0.18 -0.04 1.64 1.38 3f6rA1 LEU 74 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.83 3f6rA1 LEU 74 HD23 -0.07 -0.03 -0.10 -0.04 0.89 0.64 3f6rA1 PHE 75 H -0.10 0.51 -0.08 -0.55 8.34 8.11 3f6rA1 PHE 75 HA -0.70 0.01 0.29 -0.75 4.62 3.46 3f6rA1 PHE 75 HB2 -0.29 -0.09 -0.08 -0.04 3.15 2.65 3f6rA1 PHE 75 HB3 -0.20 0.08 0.07 -0.04 3.06 2.97 3f6rA1 PHE 75 HD2 -0.78 0.00 -0.08 -0.04 7.28 6.39 3f6rA1 PHE 75 HE2 -0.43 0.02 -0.05 -0.04 7.38 6.87 3f6rA1 PHE 75 HZ -0.22 0.09 -0.10 -0.04 7.32 7.05 3f6rA1 GLU 76 H -0.01 0.57 -0.18 -0.55 8.60 8.43 3f6rA1 GLU 76 HA -0.13 -0.01 0.38 -0.75 4.29 3.78 3f6rA1 GLU 76 HB2 -0.02 -0.05 0.07 -0.04 2.09 2.05 3f6rA1 GLU 76 HB3 -0.03 0.24 0.06 -0.04 1.99 2.22 3f6rA1 GLU 76 HG2 -0.04 0.01 -0.15 -0.04 2.34 2.12 3f6rA1 GLU 76 HG3 -0.05 -0.04 0.06 -0.04 2.34 2.28 3f6rA1 GLU 77 H -0.03 0.44 -0.59 -0.55 8.60 7.88 3f6rA1 GLU 77 HA -0.02 0.11 0.57 -0.75 4.29 4.19 3f6rA1 GLU 77 HB2 0.00 0.11 0.10 -0.04 2.09 2.26 3f6rA1 GLU 77 HB3 -0.01 -0.12 0.15 -0.04 1.99 1.96 3f6rA1 GLU 77 HG2 -0.02 0.13 0.01 -0.04 2.34 2.42 3f6rA1 GLU 77 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.29 3f6rA1 PHE 78 H 0.04 0.59 -0.27 -0.55 8.34 8.15 3f6rA1 PHE 78 HA -0.13 0.01 0.36 -0.75 4.62 4.11 3f6rA1 PHE 78 HB2 -0.40 0.20 0.10 -0.04 3.15 3.01 3f6rA1 PHE 78 HB3 -0.21 0.00 -0.10 -0.04 3.06 2.71 3f6rA1 PHE 78 HD2 -0.22 0.09 -0.12 -0.04 7.28 6.98 3f6rA1 PHE 78 HE2 -0.39 -0.01 -0.13 -0.04 7.38 6.81 3f6rA1 PHE 78 HZ -1.38 -0.05 -0.09 -0.04 7.32 5.76 3f6rA1 ASP 79 H 0.00 0.17 -0.45 -0.55 8.40 7.58 3f6rA1 ASP 79 HA -0.00 0.08 0.39 -0.75 4.63 4.34 3f6rA1 ASP 79 HB2 -0.02 0.00 -0.02 -0.04 2.71 2.63 3f6rA1 ASP 79 HB3 -0.02 0.02 0.06 -0.04 2.70 2.72 3f6rA1 ARG 80 H -0.01 0.58 -0.25 -0.55 8.46 8.23 3f6rA1 ARG 80 HA -0.01 0.18 0.71 -0.75 4.34 4.46 3f6rA1 ARG 80 HB2 -0.01 0.04 -0.05 -0.04 1.90 1.84 3f6rA1 ARG 80 HB3 -0.01 -0.07 0.10 -0.04 1.80 1.78 3f6rA1 ARG 80 HG2 -0.01 0.04 -0.09 -0.04 1.67 1.57 3f6rA1 ARG 80 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.56 3f6rA1 ARG 80 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 3f6rA1 ARG 80 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 3f6rA1 ILE 81 H -0.05 0.40 -0.26 -0.55 8.25 7.79 3f6rA1 ILE 81 HA -0.03 0.16 0.43 -0.75 4.18 3.98 3f6rA1 ILE 81 HB -0.18 0.15 0.13 -0.04 1.89 1.94 3f6rA1 ILE 81 HG12 -0.05 0.06 -0.01 -0.04 1.49 1.44 3f6rA1 ILE 81 HG13 -0.07 0.08 -0.07 -0.04 1.21 1.11 3f6rA1 ILE 81 HG23 -0.07 -0.02 -0.22 -0.04 0.93 0.59 3f6rA1 ILE 81 HD13 -0.28 -0.01 -0.11 -0.04 0.88 0.44 3f6rA1 GLY 82 H -0.03 0.12 -0.07 -0.55 8.43 7.90 3f6rA1 GLY 82 HA2 -0.01 0.03 0.24 -0.51 4.01 3.77 3f6rA1 GLY 82 HA3 0.00 0.17 0.70 -0.51 4.01 4.37 3f6rA1 LEU 83 H -0.02 0.06 0.06 -0.55 8.37 7.93 3f6rA1 LEU 83 HA 0.01 0.17 0.23 -0.75 4.35 4.00 3f6rA1 LEU 83 HB2 -0.00 0.04 -0.03 -0.04 1.64 1.61 3f6rA1 LEU 83 HB3 0.03 0.01 -0.06 -0.04 1.64 1.59 3f6rA1 LEU 83 HG -0.13 -0.10 -0.09 -0.04 1.64 1.28 3f6rA1 LEU 83 HD13 -0.28 -0.01 -0.06 -0.04 0.93 0.54 3f6rA1 LEU 83 HD23 0.06 0.02 -0.16 -0.04 0.89 0.76 3f6rA1 ALA 84 H 0.01 -0.06 -0.31 -0.55 8.40 7.50 3f6rA1 ALA 84 HA 0.02 0.10 0.26 -0.75 4.34 3.96 3f6rA1 ALA 84 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 3f6rA1 GLY 85 H 0.02 0.84 0.39 -0.55 8.43 9.14 3f6rA1 GLY 85 HA2 0.02 -0.04 0.41 -0.51 4.01 3.88 3f6rA1 GLY 85 HA3 0.01 -0.00 0.50 -0.51 4.01 4.01 3f6rA1 ARG 86 H 0.02 0.47 -0.17 -0.55 8.46 8.23 3f6rA1 ARG 86 HA 0.02 0.19 0.91 -0.75 4.34 4.71 3f6rA1 ARG 86 HB2 0.03 -0.00 -0.03 -0.04 1.90 1.85 3f6rA1 ARG 86 HB3 0.02 0.01 -0.02 -0.04 1.80 1.78 3f6rA1 ARG 86 HG2 0.02 0.04 -0.06 -0.04 1.67 1.63 3f6rA1 ARG 86 HG3 0.02 0.05 -0.35 -0.04 1.67 1.36 3f6rA1 ARG 86 HD2 0.02 -0.10 -0.11 -0.04 3.22 2.99 3f6rA1 ARG 86 HD3 0.05 0.08 -0.07 -0.04 3.22 3.24 3f6rA1 LYS 87 H 0.01 0.44 0.27 -0.55 8.42 8.59 3f6rA1 LYS 87 HA 0.03 0.16 0.90 -0.75 4.32 4.65 3f6rA1 LYS 87 HB2 -0.01 0.02 0.26 -0.04 1.87 2.10 3f6rA1 LYS 87 HB3 -0.00 -0.09 0.10 -0.04 1.79 1.76 3f6rA1 LYS 87 HG2 0.01 -0.05 0.02 -0.04 1.46 1.39 3f6rA1 LYS 87 HG3 0.00 0.08 0.17 -0.04 1.46 1.67 3f6rA1 LYS 87 HD2 -0.03 -0.07 -0.03 -0.04 1.69 1.52 3f6rA1 LYS 87 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 3f6rA1 LYS 87 HE2 -0.01 -0.03 0.10 -0.04 2.99 3.01 3f6rA1 LYS 87 HE3 -0.02 0.23 0.19 -0.04 2.99 3.36 3f6rA1 VAL 88 H 0.05 0.55 0.48 -0.55 8.24 8.78 3f6rA1 VAL 88 HA 0.04 0.23 1.02 -0.75 4.13 4.66 3f6rA1 VAL 88 HB 0.14 -0.01 -0.10 -0.04 2.12 2.11 3f6rA1 VAL 88 HG13 0.32 -0.01 -0.11 -0.04 0.97 1.13 3f6rA1 VAL 88 HG23 0.12 0.01 -0.28 -0.04 0.95 0.75 3f6rA1 ALA 89 H 0.13 0.54 0.38 -0.55 8.40 8.91 3f6rA1 ALA 89 HA 0.21 0.11 0.44 -0.75 4.34 4.34 3f6rA1 ALA 89 HB3 0.24 0.01 0.01 -0.04 1.41 1.62 3f6rA1 ALA 90 H 0.27 0.24 0.18 -0.55 8.40 8.54 3f6rA1 ALA 90 HA 0.20 0.25 1.16 -0.75 4.34 5.19 3f6rA1 ALA 90 HB3 0.07 -0.00 0.06 -0.04 1.41 1.50 3f6rA1 PHE 91 H -0.38 0.66 0.44 -0.55 8.34 8.51 3f6rA1 PHE 91 HA -0.34 0.30 0.87 -0.75 4.62 4.69 3f6rA1 PHE 91 HB2 -0.35 -0.03 0.09 -0.04 3.15 2.81 3f6rA1 PHE 91 HB3 -0.69 0.06 -0.10 -0.04 3.06 2.28 3f6rA1 PHE 91 HD2 -0.00 -0.02 -0.28 -0.04 7.28 6.93 3f6rA1 PHE 91 HE2 0.03 0.06 -0.29 -0.04 7.38 7.14 3f6rA1 PHE 91 HZ 0.10 0.01 -0.20 -0.04 7.32 7.18 3f6rA1 ALA 92 H -0.06 0.45 0.24 -0.55 8.40 8.48 3f6rA1 ALA 92 HA -0.19 -0.15 0.47 -0.75 4.34 3.71 3f6rA1 ALA 92 HB3 -0.28 0.06 0.05 -0.04 1.41 1.20 3f6rA1 SER 93 H -0.13 -0.01 0.15 -0.55 8.46 7.92 3f6rA1 SER 93 HA -0.12 0.45 0.90 -0.75 4.49 4.96 3f6rA1 SER 93 HB2 -0.04 0.05 -0.19 -0.04 3.95 3.74 3f6rA1 SER 93 HB3 -0.08 -0.26 0.05 -0.04 3.93 3.61 3f6rA1 GLY 94 H -0.14 0.56 0.43 -0.55 8.43 8.74 3f6rA1 GLY 94 HA2 -0.30 0.10 0.78 -0.51 4.01 4.08 3f6rA1 GLY 94 HA3 -0.41 -0.06 0.33 -0.51 4.01 3.36 3f6rA1 ASP 95 H 0.04 0.22 0.11 -0.55 8.40 8.22 3f6rA1 ASP 95 HA 0.17 0.14 0.95 -0.75 4.63 5.14 3f6rA1 ASP 95 HB2 0.05 0.00 -0.10 -0.04 2.71 2.63 3f6rA1 ASP 95 HB3 0.45 0.05 0.12 -0.04 2.70 3.29 3f6rA1 GLN 96 H 0.12 0.19 0.09 -0.55 8.47 8.33 3f6rA1 GLN 96 HA -0.31 0.09 0.36 -0.75 4.36 3.74 3f6rA1 GLN 96 HB2 -0.12 -0.04 0.11 -0.04 2.15 2.06 3f6rA1 GLN 96 HB3 -0.22 0.11 -0.00 -0.04 2.02 1.86 3f6rA1 GLN 96 HG2 -0.77 -0.10 -0.00 -0.04 2.40 1.49 3f6rA1 GLN 96 HG3 -0.26 0.03 0.03 -0.04 2.39 2.14 3f6rA1 GLN 96 HE21 -0.30 0.05 -0.00 -0.04 6.97 6.68 3f6rA1 GLN 96 HE22 -0.26 -0.01 0.00 -0.04 7.69 7.38 3f6rA1 GLU 97 H 0.02 -0.04 -0.36 -0.55 8.60 7.68 3f6rA1 GLU 97 HA -0.08 0.11 0.28 -0.75 4.29 3.85 3f6rA1 GLU 97 HB2 -0.08 -0.08 0.01 -0.04 2.09 1.90 3f6rA1 GLU 97 HB3 -0.17 0.05 0.10 -0.04 1.99 1.93 3f6rA1 GLU 97 HG2 -0.07 0.07 0.03 -0.04 2.34 2.32 3f6rA1 GLU 97 HG3 -0.05 -0.08 0.01 -0.04 2.34 2.17 3f6rA1 TYR 98 H 0.18 0.33 -0.79 -0.55 8.29 7.47 3f6rA1 TYR 98 HA -0.02 0.17 0.83 -0.75 4.56 4.78 3f6rA1 TYR 98 HB2 0.03 0.10 -0.00 -0.04 3.06 3.15 3f6rA1 TYR 98 HB3 0.01 -0.10 -0.05 -0.04 2.98 2.79 3f6rA1 TYR 98 HD2 -0.02 -0.03 0.00 -0.04 7.15 7.07 3f6rA1 TYR 98 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 3f6rA1 GLU 99 H 0.11 0.13 0.11 -0.55 8.60 8.41 3f6rA1 GLU 99 HA -0.07 0.14 0.41 -0.75 4.29 4.01 3f6rA1 GLU 99 HB2 -0.06 0.03 0.14 -0.04 2.09 2.16 3f6rA1 GLU 99 HB3 -0.26 -0.04 0.09 -0.04 1.99 1.74 3f6rA1 GLU 99 HG2 -0.35 -0.01 -0.05 -0.04 2.34 1.89 3f6rA1 GLU 99 HG3 -0.13 0.03 0.05 -0.04 2.34 2.24 3f6rA1 HIS 100 H 0.08 0.09 -0.08 -0.55 8.41 7.95 3f6rA1 HIS 100 HA 0.05 0.24 0.78 -0.75 4.63 4.95 3f6rA1 HIS 100 HB2 -0.02 -0.04 0.14 -0.04 3.26 3.31 3f6rA1 HIS 100 HB3 -0.02 -0.02 0.01 -0.04 3.20 3.13 3f6rA1 HIS 100 HD2 0.02 0.06 -0.01 -0.04 6.97 7.00 3f6rA1 HIS 100 HE1 0.01 0.04 -0.04 -0.04 7.75 7.72 3f6rA1 PHE 101 H 0.21 0.36 -0.09 -0.55 8.34 8.26 3f6rA1 PHE 101 HA -0.03 -0.07 0.27 -0.75 4.62 4.05 3f6rA1 PHE 101 HB2 -0.01 0.18 0.02 -0.04 3.15 3.29 3f6rA1 PHE 101 HB3 -0.01 0.05 0.03 -0.04 3.06 3.08 3f6rA1 PHE 101 HD2 -0.02 0.07 -0.32 -0.04 7.28 6.97 3f6rA1 PHE 101 HE2 -0.03 0.00 -0.41 -0.04 7.38 6.90 3f6rA1 PHE 101 HZ -0.04 -0.08 -0.40 -0.04 7.32 6.77 3f6rA1 CYS 102 H -0.42 0.02 0.15 -0.55 8.50 7.70 3f6rA1 CYS 102 HA -0.36 -0.07 0.37 -0.75 4.58 3.77 3f6rA1 CYS 102 HB2 -0.44 0.18 -0.05 -0.04 2.97 2.62 3f6rA1 CYS 102 HB3 -0.36 -0.01 0.07 -0.04 2.97 2.63 3f6rA1 GLY 103 H -0.15 0.21 -0.15 -0.55 8.43 7.79 3f6rA1 GLY 103 HA2 -0.07 0.19 0.21 -0.51 4.01 3.83 3f6rA1 GLY 103 HA3 -0.10 0.04 0.17 -0.51 4.01 3.62 3f6rA1 ALA 104 H -0.22 0.00 -0.38 -0.55 8.40 7.25 3f6rA1 ALA 104 HA -0.25 0.06 0.36 -0.75 4.34 3.76 3f6rA1 ALA 104 HB3 -0.33 0.04 -0.10 -0.04 1.41 0.97 3f6rA1 VAL 105 H -0.20 0.30 -0.36 -0.55 8.24 7.43 3f6rA1 VAL 105 HA -0.14 0.02 0.32 -0.75 4.13 3.57 3f6rA1 VAL 105 HB -0.13 0.29 0.07 -0.04 2.12 2.31 3f6rA1 VAL 105 HG13 -0.04 -0.01 -0.24 -0.04 0.97 0.65 3f6rA1 VAL 105 HG23 -0.20 0.01 -0.22 -0.04 0.95 0.49 3f6rA1 PRO 106 HA 0.01 0.07 0.49 -0.51 4.44 4.49 3f6rA1 PRO 106 HB2 -0.01 0.04 -0.08 -0.04 2.28 2.18 3f6rA1 PRO 106 HB3 0.00 0.04 0.07 -0.04 2.02 2.10 3f6rA1 PRO 106 HG2 -0.06 0.22 0.07 -0.04 2.03 2.22 3f6rA1 PRO 106 HG3 -0.02 0.05 0.02 -0.04 2.03 2.05 3f6rA1 PRO 106 HD2 -0.10 0.17 0.07 -0.04 3.68 3.79 3f6rA1 PRO 106 HD3 -0.04 0.14 0.05 -0.04 3.65 3.76 3f6rA1 ALA 107 H -0.09 0.33 -0.42 -0.55 8.40 7.67 3f6rA1 ALA 107 HA -0.01 0.04 0.37 -0.75 4.34 3.99 3f6rA1 ALA 107 HB3 -0.15 0.04 0.05 -0.04 1.41 1.31 3f6rA1 ILE 108 H -0.10 0.58 -0.09 -0.55 8.25 8.09 3f6rA1 ILE 108 HA 0.15 0.01 0.42 -0.75 4.18 4.00 3f6rA1 ILE 108 HB 0.00 0.13 0.14 -0.04 1.89 2.12 3f6rA1 ILE 108 HG12 -0.06 -0.06 -0.04 -0.04 1.49 1.30 3f6rA1 ILE 108 HG13 -0.33 0.16 0.04 -0.04 1.21 1.04 3f6rA1 ILE 108 HG23 0.30 -0.01 -0.17 -0.04 0.93 1.01 3f6rA1 ILE 108 HD13 -0.44 -0.04 -0.17 -0.04 0.88 0.19 3f6rA1 GLU 109 H 0.06 0.46 -0.21 -0.55 8.60 8.37 3f6rA1 GLU 109 HA 0.15 0.03 0.28 -0.75 4.29 4.00 3f6rA1 GLU 109 HB2 0.06 0.12 0.14 -0.04 2.09 2.36 3f6rA1 GLU 109 HB3 0.08 -0.01 0.02 -0.04 1.99 2.04 3f6rA1 GLU 109 HG2 0.12 -0.03 0.01 -0.04 2.34 2.40 3f6rA1 GLU 109 HG3 0.08 0.17 0.06 -0.04 2.34 2.61 3f6rA1 GLU 110 H 0.08 0.35 -0.40 -0.55 8.60 8.08 3f6rA1 GLU 110 HA 0.06 0.09 0.53 -0.75 4.29 4.22 3f6rA1 GLU 110 HB2 0.05 0.10 0.16 -0.04 2.09 2.35 3f6rA1 GLU 110 HB3 0.04 -0.03 -0.03 -0.04 1.99 1.94 3f6rA1 GLU 110 HG2 0.04 -0.01 0.01 -0.04 2.34 2.33 3f6rA1 GLU 110 HG3 0.04 0.03 -0.02 -0.04 2.34 2.34 3f6rA1 ARG 111 H 0.13 0.50 0.02 -0.55 8.46 8.56 3f6rA1 ARG 111 HA 0.02 0.04 0.47 -0.75 4.34 4.11 3f6rA1 ARG 111 HB2 0.11 0.01 0.12 -0.04 1.90 2.10 3f6rA1 ARG 111 HB3 0.11 0.07 0.09 -0.04 1.80 2.04 3f6rA1 ARG 111 HG2 -1.24 -0.02 -0.03 -0.04 1.67 0.34 3f6rA1 ARG 111 HG3 -0.08 0.00 -0.15 -0.04 1.67 1.40 3f6rA1 ARG 111 HD2 -0.12 -0.00 0.05 -0.04 3.22 3.10 3f6rA1 ARG 111 HD3 -0.36 -0.03 -0.01 -0.04 3.22 2.78 3f6rA1 ALA 112 H 0.19 0.47 -0.37 -0.55 8.40 8.14 3f6rA1 ALA 112 HA 0.20 0.04 0.35 -0.75 4.34 4.17 3f6rA1 ALA 112 HB3 0.24 0.03 -0.03 -0.04 1.41 1.61 3f6rA1 LYS 113 H 0.10 0.40 -0.20 -0.55 8.42 8.17 3f6rA1 LYS 113 HA 0.06 0.26 0.54 -0.75 4.32 4.44 3f6rA1 LYS 113 HB2 0.06 0.04 0.17 -0.04 1.87 2.09 3f6rA1 LYS 113 HB3 0.05 -0.04 0.07 -0.04 1.79 1.83 3f6rA1 LYS 113 HG2 0.07 0.00 0.04 -0.04 1.46 1.53 3f6rA1 LYS 113 HG3 0.08 0.48 0.18 -0.04 1.46 2.17 3f6rA1 LYS 113 HD2 0.05 -0.04 0.01 -0.04 1.69 1.67 3f6rA1 LYS 113 HD3 0.05 -0.02 0.03 -0.04 1.68 1.69 3f6rA1 LYS 113 HE2 0.06 -0.04 0.01 -0.04 2.99 2.98 3f6rA1 LYS 113 HE3 0.07 0.01 -0.10 -0.04 2.99 2.93 3f6rA1 GLU 114 H 0.06 0.50 -0.20 -0.55 8.60 8.41 3f6rA1 GLU 114 HA 0.03 0.03 0.45 -0.75 4.29 4.05 3f6rA1 GLU 114 HB2 0.02 0.12 0.08 -0.04 2.09 2.27 3f6rA1 GLU 114 HB3 0.01 -0.07 0.06 -0.04 1.99 1.95 3f6rA1 GLU 114 HG2 0.02 -0.07 0.03 -0.04 2.34 2.28 3f6rA1 GLU 114 HG3 0.03 0.50 0.13 -0.04 2.34 2.97 3f6rA1 LEU 115 H 0.06 0.22 -0.67 -0.55 8.37 7.43 3f6rA1 LEU 115 HA 0.02 0.11 0.65 -0.75 4.35 4.37 3f6rA1 LEU 115 HB2 0.07 0.09 0.07 -0.04 1.64 1.83 3f6rA1 LEU 115 HB3 0.02 -0.13 0.08 -0.04 1.64 1.57 3f6rA1 LEU 115 HG 0.03 0.09 -0.09 -0.04 1.64 1.64 3f6rA1 LEU 115 HD13 0.12 -0.02 -0.19 -0.04 0.93 0.80 3f6rA1 LEU 115 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 3f6rA1 GLY 116 H 0.04 0.29 -0.43 -0.55 8.43 7.78 3f6rA1 GLY 116 HA2 0.03 0.07 0.25 -0.51 4.01 3.85 3f6rA1 GLY 116 HA3 0.02 0.03 0.55 -0.51 4.01 4.10 3f6rA1 ALA 117 H 0.06 0.45 0.14 -0.55 8.40 8.50 3f6rA1 ALA 117 HA 0.04 0.26 0.83 -0.75 4.34 4.72 3f6rA1 ALA 117 HB3 0.09 -0.05 -0.14 -0.04 1.41 1.26 3f6rA1 THR 118 H 0.04 0.68 0.31 -0.55 8.28 8.77 3f6rA1 THR 118 HA 0.04 0.11 0.88 -0.75 4.39 4.67 3f6rA1 THR 118 HB 0.03 0.04 0.06 -0.04 4.32 4.41 3f6rA1 THR 118 HG23 0.03 -0.01 -0.18 -0.04 1.22 1.02 3f6rA1 ILE 119 H 0.05 0.14 0.09 -0.55 8.25 7.99 3f6rA1 ILE 119 HA 0.08 0.25 0.80 -0.75 4.18 4.56 3f6rA1 ILE 119 HB 0.06 -0.02 0.14 -0.04 1.89 2.03 3f6rA1 ILE 119 HG12 0.08 0.03 -0.02 -0.04 1.49 1.54 3f6rA1 ILE 119 HG13 0.09 -0.06 0.01 -0.04 1.21 1.20 3f6rA1 ILE 119 HG23 0.10 -0.04 -0.11 -0.04 0.93 0.83 3f6rA1 ILE 119 HD13 0.13 0.01 -0.17 -0.04 0.88 0.81 3f6rA1 ILE 120 H 0.05 0.68 0.42 -0.55 8.25 8.85 3f6rA1 ILE 120 HA 0.01 0.07 0.29 -0.75 4.18 3.79 3f6rA1 ILE 120 HB 0.00 0.01 -0.01 -0.04 1.89 1.85 3f6rA1 ILE 120 HG12 -0.02 0.08 0.01 -0.04 1.49 1.51 3f6rA1 ILE 120 HG13 -0.00 -0.08 0.03 -0.04 1.21 1.11 3f6rA1 ILE 120 HG23 -0.09 -0.01 -0.32 -0.04 0.93 0.47 3f6rA1 ILE 120 HD13 -0.06 0.02 -0.16 -0.04 0.88 0.63 3f6rA1 ALA 121 H 0.07 0.20 0.01 -0.55 8.40 8.14 3f6rA1 ALA 121 HA 0.04 0.15 0.69 -0.75 4.34 4.47 3f6rA1 ALA 121 HB3 -0.07 0.01 -0.19 -0.04 1.41 1.13 3f6rA1 GLU 122 H 0.11 0.13 0.10 -0.55 8.60 8.39 3f6rA1 GLU 122 HA 0.11 0.04 0.49 -0.75 4.29 4.18 3f6rA1 GLU 122 HB2 0.10 -0.01 0.09 -0.04 2.09 2.23 3f6rA1 GLU 122 HB3 0.08 0.03 0.04 -0.04 1.99 2.10 3f6rA1 GLU 122 HG2 0.06 0.02 0.01 -0.04 2.34 2.39 3f6rA1 GLU 122 HG3 0.06 0.02 0.04 -0.04 2.34 2.42 3f6rA1 GLY 123 H 0.09 0.05 0.15 -0.55 8.43 8.18 3f6rA1 GLY 123 HA2 0.08 0.25 0.46 -0.51 4.01 4.29 3f6rA1 GLY 123 HA3 0.01 -0.08 0.28 -0.51 4.01 3.71 3f6rA1 LEU 124 H -0.54 0.39 0.41 -0.55 8.37 8.08 3f6rA1 LEU 124 HA -0.16 0.12 0.74 -0.75 4.35 4.30 3f6rA1 LEU 124 HB2 -1.04 0.09 0.13 -0.04 1.64 0.78 3f6rA1 LEU 124 HB3 -0.75 -0.11 0.26 -0.04 1.64 0.99 3f6rA1 LEU 124 HG -0.16 -0.09 -0.30 -0.04 1.64 1.05 3f6rA1 LEU 124 HD13 -0.06 0.03 -0.13 -0.04 0.93 0.73 3f6rA1 LEU 124 HD23 -0.20 -0.01 -0.09 -0.04 0.89 0.55 3f6rA1 LYS 125 H -0.04 0.28 0.14 -0.55 8.42 8.26 3f6rA1 LYS 125 HA -0.22 0.10 0.82 -0.75 4.32 4.27 3f6rA1 LYS 125 HB2 0.11 0.02 0.07 -0.04 1.87 2.04 3f6rA1 LYS 125 HB3 -0.35 -0.08 -0.12 -0.04 1.79 1.19 3f6rA1 LYS 125 HG2 -0.18 -0.00 -0.21 -0.04 1.46 1.03 3f6rA1 LYS 125 HG3 -0.06 0.11 -0.47 -0.04 1.46 1.00 3f6rA1 LYS 125 HD2 0.08 0.00 -0.07 -0.04 1.69 1.66 3f6rA1 LYS 125 HD3 0.06 -0.01 -0.15 -0.04 1.68 1.54 3f6rA1 LYS 125 HE2 -0.06 0.13 -0.04 -0.04 2.99 2.98 3f6rA1 LYS 125 HE3 -0.02 -0.04 -0.10 -0.04 2.99 2.79 3f6rA1 MET 126 H -0.16 0.38 0.17 -0.55 8.47 8.31 3f6rA1 MET 126 HA 0.21 0.15 0.66 -0.75 4.52 4.78 3f6rA1 MET 126 HB2 0.04 0.04 0.10 -0.04 2.15 2.29 3f6rA1 MET 126 HB3 0.03 0.07 -0.11 -0.04 2.03 1.99 3f6rA1 MET 126 HG2 -0.05 -0.04 -0.22 -0.04 2.63 2.28 3f6rA1 MET 126 HG3 -0.03 0.00 -0.21 -0.04 2.56 2.29 3f6rA1 MET 126 HE3 -0.05 -0.03 -0.18 -0.04 2.10 1.81 3f6rA1 GLU 127 H 0.10 0.21 0.17 -0.55 8.60 8.54 3f6rA1 GLU 127 HA 0.05 0.14 1.05 -0.75 4.29 4.78 3f6rA1 GLU 127 HB2 0.06 0.06 0.11 -0.04 2.09 2.27 3f6rA1 GLU 127 HB3 0.06 -0.01 0.15 -0.04 1.99 2.15 3f6rA1 GLU 127 HG2 0.26 0.07 -0.04 -0.04 2.34 2.59 3f6rA1 GLU 127 HG3 0.24 -0.01 -0.09 -0.04 2.34 2.44 3f6rA1 GLY 128 H 0.00 0.10 0.23 -0.55 8.43 8.21 3f6rA1 GLY 128 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 3f6rA1 GLY 128 HA3 0.01 0.11 0.40 -0.51 4.01 4.03 3f6rA1 ASP 129 H 0.00 0.10 0.12 -0.55 8.40 8.07 3f6rA1 ASP 129 HA -0.01 0.17 0.63 -0.75 4.63 4.67 3f6rA1 ASP 129 HB2 -0.01 -0.17 0.22 -0.04 2.71 2.71 3f6rA1 ASP 129 HB3 -0.00 0.03 0.09 -0.04 2.70 2.78 3f6rA1 ALA 130 H -0.02 0.12 0.04 -0.55 8.40 8.00 3f6rA1 ALA 130 HA -0.02 0.17 0.32 -0.75 4.34 4.05 3f6rA1 ALA 130 HB3 -0.04 0.03 -0.10 -0.04 1.41 1.26 3f6rA1 SER 131 H -0.01 0.04 -0.11 -0.55 8.46 7.83 3f6rA1 SER 131 HA -0.01 0.14 0.42 -0.75 4.49 4.30 3f6rA1 SER 131 HB2 -0.00 -0.06 -0.00 -0.04 3.95 3.84 3f6rA1 SER 131 HB3 -0.00 0.09 0.06 -0.04 3.93 4.03 3f6rA1 ASN 132 H -0.00 0.14 -0.80 -0.55 8.53 7.32 3f6rA1 ASN 132 HA 0.00 0.13 0.52 -0.75 4.76 4.67 3f6rA1 ASN 132 HB2 0.00 -0.22 0.03 -0.04 2.88 2.65 3f6rA1 ASN 132 HB3 0.00 0.34 0.00 -0.04 2.79 3.10 3f6rA1 ASN 132 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 3f6rA1 ASN 132 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 3f6rA1 ASP 133 H -0.00 0.31 -0.41 -0.55 8.40 7.74 3f6rA1 ASP 133 HA 0.01 0.11 0.50 -0.75 4.63 4.50 3f6rA1 ASP 133 HB2 0.01 0.14 -0.27 -0.04 2.71 2.56 3f6rA1 ASP 133 HB3 0.01 -0.03 0.09 -0.04 2.70 2.73 3f6rA1 PRO 134 HA -0.00 0.08 0.35 -0.51 4.44 4.35 3f6rA1 PRO 134 HB2 0.00 0.06 -0.04 -0.04 2.28 2.26 3f6rA1 PRO 134 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 3f6rA1 PRO 134 HG2 0.00 -0.04 0.06 -0.04 2.03 2.02 3f6rA1 PRO 134 HG3 0.00 0.12 0.05 -0.04 2.03 2.15 3f6rA1 PRO 134 HD2 0.00 0.16 -0.08 -0.04 3.68 3.72 3f6rA1 PRO 134 HD3 -0.00 0.20 -0.10 -0.04 3.65 3.71 3f6rA1 GLU 135 H 0.01 0.15 -0.21 -0.55 8.60 8.01 3f6rA1 GLU 135 HA 0.01 0.10 0.42 -0.75 4.29 4.07 3f6rA1 GLU 135 HB2 0.02 0.02 0.01 -0.04 2.09 2.09 3f6rA1 GLU 135 HB3 0.01 0.07 0.05 -0.04 1.99 2.08 3f6rA1 GLU 135 HG2 0.01 -0.09 0.03 -0.04 2.34 2.24 3f6rA1 GLU 135 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 3f6rA1 ALA 136 H 0.02 0.13 -0.12 -0.55 8.40 7.88 3f6rA1 ALA 136 HA 0.04 0.05 0.36 -0.75 4.34 4.03 3f6rA1 ALA 136 HB3 0.02 0.05 0.08 -0.04 1.41 1.51 3f6rA1 VAL 137 H 0.01 0.36 -0.32 -0.55 8.24 7.74 3f6rA1 VAL 137 HA 0.03 0.02 0.48 -0.75 4.13 3.91 3f6rA1 VAL 137 HB -0.00 0.13 0.10 -0.04 2.12 2.31 3f6rA1 VAL 137 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.73 3f6rA1 VAL 137 HG23 -0.03 0.04 -0.04 -0.04 0.95 0.88 3f6rA1 ALA 138 H 0.02 0.78 0.09 -0.55 8.40 8.75 3f6rA1 ALA 138 HA 0.01 0.01 0.39 -0.75 4.34 4.00 3f6rA1 ALA 138 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 3f6rA1 SER 139 H 0.05 0.70 -0.14 -0.55 8.46 8.52 3f6rA1 SER 139 HA 0.03 0.05 0.39 -0.75 4.49 4.21 3f6rA1 SER 139 HB2 0.04 -0.01 0.04 -0.04 3.95 3.97 3f6rA1 SER 139 HB3 0.07 0.06 0.08 -0.04 3.93 4.09 3f6rA1 PHE 140 H 0.19 0.41 -0.17 -0.55 8.34 8.21 3f6rA1 PHE 140 HA 0.00 0.04 0.44 -0.75 4.62 4.35 3f6rA1 PHE 140 HB2 0.00 0.04 0.15 -0.04 3.15 3.30 3f6rA1 PHE 140 HB3 -0.03 0.09 0.15 -0.04 3.06 3.23 3f6rA1 PHE 140 HD2 -0.04 0.07 -0.09 -0.04 7.28 7.18 3f6rA1 PHE 140 HE2 0.01 0.04 -0.22 -0.04 7.38 7.16 3f6rA1 PHE 140 HZ 0.15 -0.09 -0.32 -0.04 7.32 7.02 3f6rA1 ALA 141 H 0.06 0.50 -0.27 -0.55 8.40 8.14 3f6rA1 ALA 141 HA -0.21 0.01 0.47 -0.75 4.34 3.85 3f6rA1 ALA 141 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 3f6rA1 GLU 142 H -0.03 0.36 -0.27 -0.55 8.60 8.11 3f6rA1 GLU 142 HA -0.03 0.04 0.46 -0.75 4.29 4.01 3f6rA1 GLU 142 HB2 -0.01 0.13 0.29 -0.04 2.09 2.46 3f6rA1 GLU 142 HB3 -0.01 -0.02 -0.04 -0.04 1.99 1.87 3f6rA1 GLU 142 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 3f6rA1 GLU 142 HG3 -0.00 0.06 0.00 -0.04 2.34 2.36 3f6rA1 ASP 143 H -0.06 0.58 -0.02 -0.55 8.40 8.35 3f6rA1 ASP 143 HA -0.05 0.01 0.34 -0.75 4.63 4.19 3f6rA1 ASP 143 HB2 -0.16 0.11 0.13 -0.04 2.71 2.76 3f6rA1 ASP 143 HB3 -0.07 -0.02 -0.02 -0.04 2.70 2.56 3f6rA1 VAL 144 H -0.29 0.40 -0.37 -0.55 8.24 7.44 3f6rA1 VAL 144 HA -0.19 0.01 0.27 -0.75 4.13 3.47 3f6rA1 VAL 144 HB -0.28 0.08 0.09 -0.04 2.12 1.97 3f6rA1 VAL 144 HG13 -0.17 -0.01 -0.29 -0.04 0.97 0.46 3f6rA1 VAL 144 HG23 -0.66 0.03 -0.09 -0.04 0.95 0.19 3f6rA1 LEU 145 H -0.11 0.62 -0.10 -0.55 8.37 8.23 3f6rA1 LEU 145 HA -0.08 -0.01 0.29 -0.75 4.35 3.79 3f6rA1 LEU 145 HB2 -0.03 0.10 0.21 -0.04 1.64 1.88 3f6rA1 LEU 145 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.59 3f6rA1 LEU 145 HG -0.03 0.14 0.05 -0.04 1.64 1.75 3f6rA1 LEU 145 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 3f6rA1 LEU 145 HD23 0.09 -0.02 0.03 -0.04 0.89 0.95 3f6rA1 LYS 146 H -0.04 0.49 -0.31 -0.55 8.42 8.01 3f6rA1 LYS 146 HA -0.00 0.02 0.28 -0.75 4.32 3.86 3f6rA1 LYS 146 HB2 -0.02 0.09 0.02 -0.04 1.87 1.92 3f6rA1 LYS 146 HB3 -0.01 -0.08 0.08 -0.04 1.79 1.74 3f6rA1 LYS 146 HG2 -0.02 0.44 0.02 -0.04 1.46 1.86 3f6rA1 LYS 146 HG3 -0.01 -0.12 -0.02 -0.04 1.46 1.27 3f6rA1 LYS 146 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 3f6rA1 LYS 146 HD3 0.00 -0.06 -0.21 -0.04 1.68 1.37 3f6rA1 LYS 146 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 3f6rA1 LYS 146 HE3 -0.01 0.04 0.04 -0.04 2.99 3.02 3f6rA1 GLN 147 H -0.05 0.48 -0.43 -0.55 8.47 7.92 3f6rA1 GLN 147 HA -0.02 0.08 0.74 -0.75 4.36 4.41 3f6rA1 GLN 147 HB2 -0.05 0.03 0.05 -0.04 2.15 2.14 3f6rA1 GLN 147 HB3 -0.02 -0.09 0.17 -0.04 2.02 2.03 3f6rA1 GLN 147 HG2 -0.05 0.37 0.08 -0.04 2.40 2.77 3f6rA1 GLN 147 HG3 -0.03 0.18 0.10 -0.04 2.39 2.60 3f6rA1 GLN 147 HE21 -0.01 -0.07 -0.10 -0.04 6.97 6.74 3f6rA1 GLN 147 HE22 -0.02 0.04 -0.14 -0.04 7.69 7.53 3f6rA1 LEU 148 H -0.04 0.53 -0.35 -0.55 8.37 7.96 3f6rA1 LEU 148 HA -0.06 0.11 0.42 -0.75 4.35 4.07 3f6rA1 LEU 148 HB2 -0.12 0.27 0.11 -0.04 1.64 1.86 3f6rA1 LEU 148 HB3 -0.18 -0.04 0.01 -0.04 1.64 1.39 3f6rA1 LEU 148 HG -0.18 0.16 -0.21 -0.04 1.64 1.36 3f6rA1 LEU 148 HD13 -0.63 -0.03 -0.16 -0.04 0.93 0.07 3f6rA1 LEU 148 HD23 -0.12 -0.02 -0.21 -0.04 0.89 0.49