============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 12 0.900 12.290 1.336 -6.571 -99.200 -91.000 TRP 17 1.040 6.905 7.619 2.452 -99.200 -91.000 TRP6 17 1.020 5.382 5.848 2.333 -99.200 -91.000 PHE 35 1.000 4.994 0.450 4.754 -99.200 -91.000 TRP 39 1.040 14.308 -10.246 1.999 -99.200 -91.000 TRP6 39 1.020 13.607 -10.912 4.149 -99.200 -91.000 PHE 45 1.000 0.760 -17.254 -3.182 -99.200 -91.000 PHE 49 1.000 -5.735 -9.650 -3.466 -99.200 -91.000 PHE 50 1.000 -0.916 -2.796 -2.505 -99.200 -91.000 PHE 62 1.000 -4.673 -0.015 -4.863 -99.200 -91.000 TRP 77 1.040 6.387 5.547 7.490 -99.200 -91.000 TRP6 77 1.020 4.163 6.335 7.534 -99.200 -91.000 PHE 85 1.000 -0.633 -6.313 1.891 -99.200 -91.000 PHE 87 1.000 -5.999 -1.863 3.256 -99.200 -91.000 HIS 112 0.900 -10.129 1.156 4.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xflA6 MET 1 H -0.01 0.00 0.05 -0.55 8.47 7.96 1xflA6 MET 1 HA -0.01 -0.16 0.26 -0.75 4.52 3.85 1xflA6 MET 1 HB2 -0.02 -0.06 0.11 -0.04 2.15 2.14 1xflA6 MET 1 HB3 -0.02 0.14 -0.01 -0.04 2.03 2.09 1xflA6 MET 1 HG2 -0.02 -0.00 0.05 -0.04 2.63 2.62 1xflA6 MET 1 HG3 -0.02 -0.06 0.05 -0.04 2.56 2.49 1xflA6 MET 1 HE3 -0.02 -0.01 0.02 -0.04 2.10 2.05 1xflA6 ALA 2 H -0.01 0.01 0.07 -0.55 8.40 7.92 1xflA6 ALA 2 HA -0.01 0.19 0.65 -0.75 4.34 4.41 1xflA6 ALA 2 HB3 -0.01 -0.04 0.14 -0.04 1.41 1.46 1xflA6 SER 3 H -0.01 0.03 0.12 -0.55 8.46 8.05 1xflA6 SER 3 HA -0.01 -0.01 0.39 -0.75 4.49 4.10 1xflA6 SER 3 HB2 -0.02 0.33 0.06 -0.04 3.95 4.28 1xflA6 SER 3 HB3 -0.02 -0.09 0.17 -0.04 3.93 3.95 1xflA6 GLU 4 H -0.01 0.14 0.18 -0.55 8.60 8.35 1xflA6 GLU 4 HA -0.02 0.21 0.72 -0.75 4.29 4.45 1xflA6 GLU 4 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.05 1xflA6 GLU 4 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 1xflA6 GLU 4 HG2 -0.01 0.02 0.10 -0.04 2.34 2.40 1xflA6 GLU 4 HG3 -0.01 0.02 0.10 -0.04 2.34 2.41 1xflA6 GLU 5 H -0.02 -0.07 -0.15 -0.55 8.60 7.81 1xflA6 GLU 5 HA -0.04 0.08 0.52 -0.75 4.29 4.11 1xflA6 GLU 5 HB2 -0.03 -0.00 0.16 -0.04 2.09 2.18 1xflA6 GLU 5 HB3 -0.04 0.02 0.28 -0.04 1.99 2.21 1xflA6 GLU 5 HG2 0.00 0.34 0.18 -0.04 2.34 2.82 1xflA6 GLU 5 HG3 0.00 0.01 0.11 -0.04 2.34 2.42 1xflA6 GLY 6 H -0.11 0.32 0.09 -0.55 8.43 8.18 1xflA6 GLY 6 HA2 -0.19 -0.01 -0.22 -0.51 4.01 3.08 1xflA6 GLY 6 HA3 -0.10 0.18 0.76 -0.51 4.01 4.34 1xflA6 GLN 7 H -0.11 0.13 0.03 -0.55 8.47 7.98 1xflA6 GLN 7 HA -0.11 0.14 0.72 -0.75 4.36 4.36 1xflA6 GLN 7 HB2 -0.03 0.00 0.00 -0.04 2.15 2.08 1xflA6 GLN 7 HB3 -0.05 0.09 -0.10 -0.04 2.02 1.92 1xflA6 GLN 7 HG2 -0.04 0.11 -0.16 -0.04 2.40 2.27 1xflA6 GLN 7 HG3 -0.03 -0.07 -0.13 -0.04 2.39 2.13 1xflA6 GLN 7 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.83 1xflA6 GLN 7 HE22 -0.01 -0.06 -0.03 -0.04 7.69 7.55 1xflA6 VAL 8 H -0.05 0.15 0.13 -0.55 8.24 7.92 1xflA6 VAL 8 HA 0.03 0.28 0.82 -0.75 4.13 4.50 1xflA6 VAL 8 HB -0.05 0.05 -0.13 -0.04 2.12 1.96 1xflA6 VAL 8 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.89 1xflA6 VAL 8 HG23 0.30 -0.03 -0.45 -0.04 0.95 0.72 1xflA6 ILE 9 H 0.06 0.72 0.30 -0.55 8.25 8.78 1xflA6 ILE 9 HA 0.03 0.21 1.13 -0.75 4.18 4.80 1xflA6 ILE 9 HB 0.02 0.04 0.18 -0.04 1.89 2.09 1xflA6 ILE 9 HG12 0.01 -0.02 -0.03 -0.04 1.49 1.42 1xflA6 ILE 9 HG13 0.02 0.03 -0.10 -0.04 1.21 1.12 1xflA6 ILE 9 HG23 0.04 -0.03 -0.19 -0.04 0.93 0.71 1xflA6 ILE 9 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 1xflA6 ALA 10 H 0.04 0.26 0.14 -0.55 8.40 8.29 1xflA6 ALA 10 HA -0.06 0.30 0.97 -0.75 4.34 4.80 1xflA6 ALA 10 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 1xflA6 CYS 11 H -0.05 0.45 0.31 -0.55 8.50 8.66 1xflA6 CYS 11 HA 0.07 0.09 0.78 -0.75 4.58 4.76 1xflA6 CYS 11 HB2 0.10 0.02 0.16 -0.04 2.97 3.21 1xflA6 CYS 11 HB3 0.15 -0.09 0.10 -0.04 2.97 3.09 1xflA6 HIS 12 H 0.17 0.18 0.22 -0.55 8.41 8.43 1xflA6 HIS 12 HA -0.00 0.21 0.99 -0.75 4.63 5.08 1xflA6 HIS 12 HB2 0.02 0.02 0.09 -0.04 3.26 3.35 1xflA6 HIS 12 HB3 0.01 0.00 0.18 -0.04 3.20 3.35 1xflA6 HIS 12 HD2 0.02 0.15 -0.02 -0.04 6.97 7.07 1xflA6 HIS 12 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1xflA6 THR 13 H 0.10 0.12 0.00 -0.55 8.28 7.95 1xflA6 THR 13 HA 0.06 0.27 0.82 -0.75 4.39 4.79 1xflA6 THR 13 HB 0.08 -0.11 0.16 -0.04 4.32 4.40 1xflA6 THR 13 HG23 0.07 0.06 -0.15 -0.04 1.22 1.16 1xflA6 VAL 14 H 0.08 0.28 0.17 -0.55 8.24 8.21 1xflA6 VAL 14 HA 0.22 0.17 0.73 -0.75 4.13 4.50 1xflA6 VAL 14 HB 0.07 0.02 0.10 -0.04 2.12 2.26 1xflA6 VAL 14 HG13 0.10 0.03 -0.02 -0.04 0.97 1.04 1xflA6 VAL 14 HG23 0.27 0.03 0.03 -0.04 0.95 1.24 1xflA6 GLU 15 H 0.11 0.03 -0.10 -0.55 8.60 8.10 1xflA6 GLU 15 HA 0.10 0.15 0.35 -0.75 4.29 4.14 1xflA6 GLU 15 HB2 0.07 0.05 0.11 -0.04 2.09 2.27 1xflA6 GLU 15 HB3 0.08 -0.12 0.08 -0.04 1.99 1.99 1xflA6 GLU 15 HG2 0.05 0.04 -0.21 -0.04 2.34 2.18 1xflA6 GLU 15 HG3 0.05 0.05 0.01 -0.04 2.34 2.41 1xflA6 THR 16 H 0.12 0.02 -0.22 -0.55 8.28 7.64 1xflA6 THR 16 HA 0.06 0.17 0.48 -0.75 4.39 4.35 1xflA6 THR 16 HB 0.12 -0.07 0.10 -0.04 4.32 4.43 1xflA6 THR 16 HG23 0.06 0.04 -0.05 -0.04 1.22 1.23 1xflA6 TRP 17 H 0.28 0.16 -0.34 -0.55 7.97 7.53 1xflA6 TRP 17 HA -0.03 0.06 0.30 -0.75 4.62 4.19 1xflA6 TRP 17 HB2 -0.01 0.04 0.14 -0.04 3.23 3.36 1xflA6 TRP 17 HB3 0.04 0.01 0.26 -0.04 3.23 3.51 1xflA6 TRP 17 HD1 0.17 0.01 -0.04 -0.04 7.22 7.31 1xflA6 TRP 17 HE1 0.64 0.05 -0.09 -0.04 10.20 10.76 1xflA6 TRP 17 HE3 -0.16 -0.03 -0.04 -0.04 7.59 7.32 1xflA6 TRP 17 HZ2 -1.64 0.06 -0.10 -0.04 7.44 5.72 1xflA6 TRP 17 HZ3 -0.44 -0.00 -0.13 -0.04 7.13 6.51 1xflA6 TRP 17 HH2 -0.68 0.03 -0.13 -0.04 7.19 6.36 1xflA6 ASN 18 H 0.24 0.69 -0.07 -0.55 8.53 8.84 1xflA6 ASN 18 HA -0.14 0.05 0.36 -0.75 4.76 4.28 1xflA6 ASN 18 HB2 0.19 0.00 0.10 -0.04 2.88 3.13 1xflA6 ASN 18 HB3 0.09 0.06 0.09 -0.04 2.79 2.99 1xflA6 ASN 18 HD21 0.06 -0.01 -0.03 -0.04 7.03 7.01 1xflA6 ASN 18 HD22 0.04 0.02 -0.04 -0.04 7.74 7.72 1xflA6 GLU 19 H 0.02 0.24 -0.40 -0.55 8.60 7.92 1xflA6 GLU 19 HA -0.02 0.03 0.35 -0.75 4.29 3.90 1xflA6 GLU 19 HB2 0.02 0.07 0.15 -0.04 2.09 2.28 1xflA6 GLU 19 HB3 0.01 0.09 0.20 -0.04 1.99 2.25 1xflA6 GLU 19 HG2 -0.01 0.01 -0.17 -0.04 2.34 2.13 1xflA6 GLU 19 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 1xflA6 GLN 20 H -0.09 0.59 -0.10 -0.55 8.47 8.33 1xflA6 GLN 20 HA -0.08 0.04 0.38 -0.75 4.36 3.94 1xflA6 GLN 20 HB2 -0.21 0.12 0.13 -0.04 2.15 2.15 1xflA6 GLN 20 HB3 -0.14 -0.01 -0.03 -0.04 2.02 1.80 1xflA6 GLN 20 HG2 -0.02 0.20 0.05 -0.04 2.40 2.59 1xflA6 GLN 20 HG3 -0.02 -0.06 -0.07 -0.04 2.39 2.20 1xflA6 GLN 20 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.82 1xflA6 GLN 20 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.64 1xflA6 LEU 21 H -0.32 0.44 -0.17 -0.55 8.37 7.77 1xflA6 LEU 21 HA -0.22 0.04 0.44 -0.75 4.35 3.85 1xflA6 LEU 21 HB2 -0.28 0.11 0.18 -0.04 1.64 1.61 1xflA6 LEU 21 HB3 -0.18 0.04 0.02 -0.04 1.64 1.48 1xflA6 LEU 21 HG -1.02 0.16 0.04 -0.04 1.64 0.78 1xflA6 LEU 21 HD13 -0.62 -0.01 -0.06 -0.04 0.93 0.19 1xflA6 LEU 21 HD23 -0.50 -0.01 -0.08 -0.04 0.89 0.25 1xflA6 GLN 22 H -0.11 0.65 -0.04 -0.55 8.47 8.43 1xflA6 GLN 22 HA -0.04 0.04 0.44 -0.75 4.36 4.05 1xflA6 GLN 22 HB2 -0.03 0.02 0.12 -0.04 2.15 2.22 1xflA6 GLN 22 HB3 -0.03 0.08 0.16 -0.04 2.02 2.19 1xflA6 GLN 22 HG2 -0.02 0.00 -0.14 -0.04 2.40 2.21 1xflA6 GLN 22 HG3 -0.01 -0.02 0.06 -0.04 2.39 2.38 1xflA6 GLN 22 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1xflA6 GLN 22 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.61 1xflA6 LYS 23 H -0.06 0.55 -0.27 -0.55 8.42 8.09 1xflA6 LYS 23 HA -0.03 0.03 0.45 -0.75 4.32 4.02 1xflA6 LYS 23 HB2 -0.03 0.04 0.10 -0.04 1.87 1.93 1xflA6 LYS 23 HB3 -0.05 0.09 0.11 -0.04 1.79 1.90 1xflA6 LYS 23 HG2 -0.02 -0.03 -0.02 -0.04 1.46 1.34 1xflA6 LYS 23 HG3 -0.03 0.00 -0.11 -0.04 1.46 1.28 1xflA6 LYS 23 HD2 -0.02 -0.01 0.08 -0.04 1.69 1.70 1xflA6 LYS 23 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1xflA6 LYS 23 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1xflA6 LYS 23 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.94 1xflA6 ALA 24 H -0.08 0.53 -0.17 -0.55 8.40 8.13 1xflA6 ALA 24 HA -0.05 -0.00 0.38 -0.75 4.34 3.91 1xflA6 ALA 24 HB3 -0.09 0.05 -0.01 -0.04 1.41 1.32 1xflA6 ASN 25 H -0.05 0.62 -0.19 -0.55 8.53 8.36 1xflA6 ASN 25 HA -0.02 0.07 0.53 -0.75 4.76 4.59 1xflA6 ASN 25 HB2 -0.03 0.13 0.19 -0.04 2.88 3.13 1xflA6 ASN 25 HB3 -0.02 0.05 0.19 -0.04 2.79 2.97 1xflA6 ASN 25 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.96 1xflA6 ASN 25 HD22 -0.00 -0.06 -0.03 -0.04 7.74 7.61 1xflA6 GLU 26 H -0.03 0.50 -0.13 -0.55 8.60 8.40 1xflA6 GLU 26 HA -0.01 -0.01 0.39 -0.75 4.29 3.91 1xflA6 GLU 26 HB2 -0.02 0.05 0.17 -0.04 2.09 2.25 1xflA6 GLU 26 HB3 -0.02 0.11 0.21 -0.04 1.99 2.25 1xflA6 GLU 26 HG2 -0.01 0.01 -0.15 -0.04 2.34 2.15 1xflA6 GLU 26 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.30 1xflA6 SER 27 H -0.02 0.50 -0.28 -0.55 8.46 8.11 1xflA6 SER 27 HA -0.01 0.06 0.54 -0.75 4.49 4.33 1xflA6 SER 27 HB2 -0.03 0.02 0.10 -0.04 3.95 4.00 1xflA6 SER 27 HB3 -0.02 -0.07 0.13 -0.04 3.93 3.94 1xflA6 LYS 28 H -0.02 0.31 -0.66 -0.55 8.42 7.49 1xflA6 LYS 28 HA -0.01 0.04 0.35 -0.75 4.32 3.94 1xflA6 LYS 28 HB2 -0.01 0.13 -0.08 -0.04 1.87 1.87 1xflA6 LYS 28 HB3 -0.00 -0.10 0.23 -0.04 1.79 1.87 1xflA6 LYS 28 HG2 -0.00 0.01 0.08 -0.04 1.46 1.50 1xflA6 LYS 28 HG3 -0.01 0.11 -0.13 -0.04 1.46 1.40 1xflA6 LYS 28 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1xflA6 LYS 28 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.61 1xflA6 LYS 28 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1xflA6 LYS 28 HE3 -0.00 0.04 0.01 -0.04 2.99 3.00 1xflA6 THR 29 H -0.03 0.50 -0.14 -0.55 8.28 8.06 1xflA6 THR 29 HA -0.02 0.15 0.71 -0.75 4.39 4.48 1xflA6 THR 29 HB -0.04 -0.09 0.00 -0.04 4.32 4.15 1xflA6 THR 29 HG23 -0.03 0.01 0.08 -0.04 1.22 1.24 1xflA6 LEU 30 H -0.03 0.26 0.28 -0.55 8.37 8.33 1xflA6 LEU 30 HA -0.04 -0.37 0.79 -0.75 4.35 3.98 1xflA6 LEU 30 HB2 -0.00 0.02 0.19 -0.04 1.64 1.80 1xflA6 LEU 30 HB3 -0.04 0.05 0.20 -0.04 1.64 1.81 1xflA6 LEU 30 HG -0.02 0.22 0.22 -0.04 1.64 2.01 1xflA6 LEU 30 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 1xflA6 LEU 30 HD23 -0.16 -0.03 -0.22 -0.04 0.89 0.44 1xflA6 VAL 31 H -0.10 0.27 0.31 -0.55 8.24 8.17 1xflA6 VAL 31 HA -0.20 0.24 1.08 -0.75 4.13 4.50 1xflA6 VAL 31 HB -0.13 0.05 -0.13 -0.04 2.12 1.86 1xflA6 VAL 31 HG13 -0.14 -0.07 -0.12 -0.04 0.97 0.60 1xflA6 VAL 31 HG23 -0.19 0.00 -0.11 -0.04 0.95 0.61 1xflA6 VAL 32 H -0.29 0.85 0.40 -0.55 8.24 8.66 1xflA6 VAL 32 HA -0.27 0.24 1.15 -0.75 4.13 4.50 1xflA6 VAL 32 HB -0.54 0.03 -0.12 -0.04 2.12 1.45 1xflA6 VAL 32 HG13 -0.97 -0.00 -0.07 -0.04 0.97 -0.12 1xflA6 VAL 32 HG23 -0.65 -0.01 -0.10 -0.04 0.95 0.15 1xflA6 VAL 33 H -0.20 0.70 0.36 -0.55 8.24 8.56 1xflA6 VAL 33 HA -0.13 0.31 1.20 -0.75 4.13 4.75 1xflA6 VAL 33 HB -0.25 -0.02 0.06 -0.04 2.12 1.88 1xflA6 VAL 33 HG13 -0.73 -0.02 -0.24 -0.04 0.97 -0.07 1xflA6 VAL 33 HG23 -0.15 0.00 -0.24 -0.04 0.95 0.52 1xflA6 ASP 34 H -0.42 0.69 0.41 -0.55 8.40 8.54 1xflA6 ASP 34 HA -0.68 0.23 1.01 -0.75 4.63 4.44 1xflA6 ASP 34 HB2 -1.57 0.03 0.02 -0.04 2.71 1.15 1xflA6 ASP 34 HB3 -0.78 0.01 0.24 -0.04 2.70 2.13 1xflA6 PHE 35 H -0.32 0.83 0.34 -0.55 8.34 8.63 1xflA6 PHE 35 HA -0.29 0.20 1.01 -0.75 4.62 4.78 1xflA6 PHE 35 HB2 -0.25 -0.06 0.26 -0.04 3.15 3.06 1xflA6 PHE 35 HB3 -0.23 -0.03 -0.00 -0.04 3.06 2.75 1xflA6 PHE 35 HD2 -0.28 0.06 -0.08 -0.04 7.28 6.95 1xflA6 PHE 35 HE2 -0.54 -0.01 -0.16 -0.04 7.38 6.63 1xflA6 PHE 35 HZ -0.77 0.03 -0.14 -0.04 7.32 6.40 1xflA6 THR 36 H -0.18 0.60 0.28 -0.55 8.28 8.43 1xflA6 THR 36 HA -0.23 0.10 0.80 -0.75 4.39 4.30 1xflA6 THR 36 HB -0.34 0.06 -0.30 -0.04 4.32 3.70 1xflA6 THR 36 HG23 -0.19 0.02 -0.21 -0.04 1.22 0.80 1xflA6 ALA 37 H -0.34 0.28 0.13 -0.55 8.40 7.93 1xflA6 ALA 37 HA -0.29 0.08 0.91 -0.75 4.34 4.29 1xflA6 ALA 37 HB3 -1.09 0.03 -0.02 -0.04 1.41 0.28 1xflA6 SER 38 H -0.17 0.16 0.14 -0.55 8.46 8.05 1xflA6 SER 38 HA -0.09 0.17 0.36 -0.75 4.49 4.18 1xflA6 SER 38 HB2 -0.01 0.01 0.09 -0.04 3.95 3.99 1xflA6 SER 38 HB3 0.05 -0.01 0.06 -0.04 3.93 3.99 1xflA6 TRP 39 H -0.39 -0.04 -0.29 -0.55 7.97 6.70 1xflA6 TRP 39 HA 0.01 0.23 0.62 -0.75 4.62 4.72 1xflA6 TRP 39 HB2 0.00 0.06 0.09 -0.04 3.23 3.35 1xflA6 TRP 39 HB3 0.00 0.02 0.03 -0.04 3.23 3.24 1xflA6 TRP 39 HD1 -0.00 -0.01 0.01 -0.04 7.22 7.17 1xflA6 TRP 39 HE1 -0.01 -0.00 -0.04 -0.04 10.20 10.10 1xflA6 TRP 39 HE3 0.00 0.01 -0.33 -0.04 7.59 7.23 1xflA6 TRP 39 HZ2 -0.01 0.05 -0.08 -0.04 7.44 7.35 1xflA6 TRP 39 HZ3 -0.00 0.02 -0.06 -0.04 7.13 7.05 1xflA6 TRP 39 HH2 -0.01 0.06 -0.04 -0.04 7.19 7.16 1xflA6 CYS 40 H -0.44 0.22 -0.51 -0.55 8.50 7.22 1xflA6 CYS 40 HA 0.01 0.19 0.87 -0.75 4.58 4.91 1xflA6 CYS 40 HB2 -0.79 0.04 0.01 -0.04 2.97 2.18 1xflA6 CYS 40 HB3 -0.50 0.07 0.14 -0.04 2.97 2.64 1xflA6 GLY 41 H 0.04 0.21 0.15 -0.55 8.43 8.28 1xflA6 GLY 41 HA2 0.04 0.13 0.28 -0.51 4.01 3.95 1xflA6 GLY 41 HA3 0.02 0.11 0.37 -0.51 4.01 4.01 1xflA6 PRO 42 HA 0.11 0.10 0.38 -0.51 4.44 4.51 1xflA6 PRO 42 HB2 0.04 0.05 0.02 -0.04 2.28 2.34 1xflA6 PRO 42 HB3 0.05 0.08 0.11 -0.04 2.02 2.23 1xflA6 PRO 42 HG2 0.01 0.10 0.11 -0.04 2.03 2.20 1xflA6 PRO 42 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 1xflA6 PRO 42 HD2 -0.00 0.06 0.11 -0.04 3.68 3.80 1xflA6 PRO 42 HD3 0.00 0.15 0.22 -0.04 3.65 3.98 1xflA6 CYS 43 H -0.02 0.08 -0.62 -0.55 8.50 7.40 1xflA6 CYS 43 HA -0.02 0.07 0.33 -0.75 4.58 4.21 1xflA6 CYS 43 HB2 -0.19 0.29 0.06 -0.04 2.97 3.09 1xflA6 CYS 43 HB3 -0.20 -0.20 0.06 -0.04 2.97 2.59 1xflA6 ARG 44 H -0.00 0.55 -0.09 -0.55 8.46 8.37 1xflA6 ARG 44 HA -0.01 -0.00 0.55 -0.75 4.34 4.13 1xflA6 ARG 44 HB2 -0.02 0.08 0.14 -0.04 1.90 2.06 1xflA6 ARG 44 HB3 0.06 0.10 0.18 -0.04 1.80 2.09 1xflA6 ARG 44 HG2 0.06 -0.02 -0.11 -0.04 1.67 1.56 1xflA6 ARG 44 HG3 0.02 -0.11 0.08 -0.04 1.67 1.62 1xflA6 ARG 44 HD2 0.04 0.35 0.11 -0.04 3.22 3.68 1xflA6 ARG 44 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.20 1xflA6 PHE 45 H 0.19 0.54 -0.03 -0.55 8.34 8.50 1xflA6 PHE 45 HA 0.03 0.06 0.34 -0.75 4.62 4.30 1xflA6 PHE 45 HB2 0.01 0.02 0.05 -0.04 3.15 3.20 1xflA6 PHE 45 HB3 0.02 0.01 0.09 -0.04 3.06 3.14 1xflA6 PHE 45 HD2 0.01 0.00 -0.06 -0.04 7.28 7.20 1xflA6 PHE 45 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 1xflA6 PHE 45 HZ -0.01 0.00 -0.01 -0.04 7.32 7.27 1xflA6 ILE 46 H 0.14 0.26 -0.50 -0.55 8.25 7.60 1xflA6 ILE 46 HA 0.01 0.10 0.52 -0.75 4.18 4.05 1xflA6 ILE 46 HB 0.20 0.08 0.06 -0.04 1.89 2.19 1xflA6 ILE 46 HG12 0.36 -0.01 -0.05 -0.04 1.49 1.75 1xflA6 ILE 46 HG13 0.32 -0.05 -0.01 -0.04 1.21 1.42 1xflA6 ILE 46 HG23 0.25 0.01 -0.05 -0.04 0.93 1.10 1xflA6 ILE 46 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.82 1xflA6 ALA 47 H 0.07 0.26 -0.39 -0.55 8.40 7.79 1xflA6 ALA 47 HA 0.16 -0.03 0.21 -0.75 4.34 3.92 1xflA6 ALA 47 HB3 0.02 0.06 0.08 -0.04 1.41 1.52 1xflA6 PRO 48 HA 0.02 0.05 0.35 -0.51 4.44 4.34 1xflA6 PRO 48 HB2 -0.03 0.06 -0.05 -0.04 2.28 2.22 1xflA6 PRO 48 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 1xflA6 PRO 48 HG2 -0.06 0.07 0.02 -0.04 2.03 2.03 1xflA6 PRO 48 HG3 -0.00 0.00 0.04 -0.04 2.03 2.03 1xflA6 PRO 48 HD2 -0.05 0.26 -0.37 -0.04 3.68 3.48 1xflA6 PRO 48 HD3 0.02 0.29 0.09 -0.04 3.65 4.01 1xflA6 PHE 49 H 0.15 0.33 -0.49 -0.55 8.34 7.77 1xflA6 PHE 49 HA -0.05 0.07 0.45 -0.75 4.62 4.34 1xflA6 PHE 49 HB2 -0.08 0.00 0.07 -0.04 3.15 3.10 1xflA6 PHE 49 HB3 -0.01 0.29 0.14 -0.04 3.06 3.45 1xflA6 PHE 49 HD2 -0.04 0.02 -0.04 -0.04 7.28 7.18 1xflA6 PHE 49 HE2 -0.03 0.00 -0.07 -0.04 7.38 7.25 1xflA6 PHE 49 HZ -0.01 0.01 -0.05 -0.04 7.32 7.23 1xflA6 PHE 50 H 0.25 0.39 -0.14 -0.55 8.34 8.28 1xflA6 PHE 50 HA -0.21 0.05 0.37 -0.75 4.62 4.07 1xflA6 PHE 50 HB2 0.24 0.01 0.03 -0.04 3.15 3.38 1xflA6 PHE 50 HB3 0.09 0.14 0.07 -0.04 3.06 3.31 1xflA6 PHE 50 HD2 0.07 0.01 -0.17 -0.04 7.28 7.14 1xflA6 PHE 50 HE2 0.00 -0.00 -0.23 -0.04 7.38 7.10 1xflA6 PHE 50 HZ -0.06 0.09 -0.28 -0.04 7.32 7.03 1xflA6 ALA 51 H 0.04 0.37 -0.30 -0.55 8.40 7.96 1xflA6 ALA 51 HA -0.20 0.01 0.37 -0.75 4.34 3.77 1xflA6 ALA 51 HB3 -0.04 0.05 0.05 -0.04 1.41 1.43 1xflA6 ASP 52 H -0.21 0.27 -0.46 -0.55 8.40 7.46 1xflA6 ASP 52 HA -0.19 0.09 0.50 -0.75 4.63 4.28 1xflA6 ASP 52 HB2 -0.10 0.05 0.12 -0.04 2.71 2.74 1xflA6 ASP 52 HB3 -0.28 0.15 0.17 -0.04 2.70 2.71 1xflA6 LEU 53 H -0.52 0.57 -0.06 -0.55 8.37 7.81 1xflA6 LEU 53 HA -0.36 0.02 0.37 -0.75 4.35 3.63 1xflA6 LEU 53 HB2 -0.62 0.19 0.13 -0.04 1.64 1.30 1xflA6 LEU 53 HB3 -0.16 -0.01 -0.04 -0.04 1.64 1.39 1xflA6 LEU 53 HG -1.14 0.30 0.01 -0.04 1.64 0.76 1xflA6 LEU 53 HD13 -0.16 -0.03 -0.10 -0.04 0.93 0.60 1xflA6 LEU 53 HD23 -0.38 -0.02 -0.04 -0.04 0.89 0.41 1xflA6 ALA 54 H -0.92 0.30 -0.66 -0.55 8.40 6.58 1xflA6 ALA 54 HA -2.36 0.10 0.28 -0.75 4.34 1.61 1xflA6 ALA 54 HB3 -0.67 0.08 -0.20 -0.04 1.41 0.58 1xflA6 LYS 55 H -0.39 0.38 -0.46 -0.55 8.42 7.40 1xflA6 LYS 55 HA -0.16 0.03 0.56 -0.75 4.32 3.99 1xflA6 LYS 55 HB2 -0.16 0.05 0.15 -0.04 1.87 1.87 1xflA6 LYS 55 HB3 -0.17 0.15 0.14 -0.04 1.79 1.88 1xflA6 LYS 55 HG2 -0.09 -0.01 -0.13 -0.04 1.46 1.19 1xflA6 LYS 55 HG3 -0.09 0.02 0.06 -0.04 1.46 1.41 1xflA6 LYS 55 HD2 -0.08 0.02 0.04 -0.04 1.69 1.62 1xflA6 LYS 55 HD3 -0.08 -0.03 -0.00 -0.04 1.68 1.52 1xflA6 LYS 55 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1xflA6 LYS 55 HE3 -0.05 0.04 0.00 -0.04 2.99 2.94 1xflA6 LYS 56 H -0.25 0.26 -0.26 -0.55 8.42 7.62 1xflA6 LYS 56 HA -0.07 0.04 0.40 -0.75 4.32 3.93 1xflA6 LYS 56 HB2 -0.12 -0.02 0.03 -0.04 1.87 1.72 1xflA6 LYS 56 HB3 -0.12 0.07 0.10 -0.04 1.79 1.81 1xflA6 LYS 56 HG2 -0.02 0.01 -0.08 -0.04 1.46 1.33 1xflA6 LYS 56 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.41 1xflA6 LYS 56 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.54 1xflA6 LYS 56 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 1xflA6 LYS 56 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.93 1xflA6 LYS 56 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 1xflA6 LEU 57 H -0.11 0.43 -0.29 -0.55 8.37 7.85 1xflA6 LEU 57 HA 0.03 0.20 0.98 -0.75 4.35 4.81 1xflA6 LEU 57 HB2 0.37 0.06 0.12 -0.04 1.64 2.14 1xflA6 LEU 57 HB3 0.12 -0.08 0.06 -0.04 1.64 1.70 1xflA6 LEU 57 HG 0.06 -0.06 -0.33 -0.04 1.64 1.26 1xflA6 LEU 57 HD13 0.14 -0.01 -0.08 -0.04 0.93 0.94 1xflA6 LEU 57 HD23 0.04 0.04 -0.01 -0.04 0.89 0.92 1xflA6 PRO 58 HA -0.00 0.09 0.49 -0.51 4.44 4.51 1xflA6 PRO 58 HB2 -0.01 -0.05 -0.04 -0.04 2.28 2.14 1xflA6 PRO 58 HB3 -0.02 0.09 0.05 -0.04 2.02 2.10 1xflA6 PRO 58 HG2 -0.00 -0.03 0.03 -0.04 2.03 1.99 1xflA6 PRO 58 HG3 -0.01 0.04 0.01 -0.04 2.03 2.03 1xflA6 PRO 58 HD2 0.00 0.19 0.12 -0.04 3.68 3.95 1xflA6 PRO 58 HD3 -0.03 0.33 -0.29 -0.04 3.65 3.63 1xflA6 ASN 59 H 0.03 0.12 -0.34 -0.55 8.53 7.79 1xflA6 ASN 59 HA 0.00 0.13 0.59 -0.75 4.76 4.73 1xflA6 ASN 59 HB2 0.01 -0.03 0.05 -0.04 2.88 2.86 1xflA6 ASN 59 HB3 0.01 0.03 0.03 -0.04 2.79 2.82 1xflA6 ASN 59 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 1xflA6 ASN 59 HD22 0.00 0.01 0.07 -0.04 7.74 7.78 1xflA6 VAL 60 H 0.07 0.34 -0.55 -0.55 8.24 7.55 1xflA6 VAL 60 HA -0.08 0.29 1.00 -0.75 4.13 4.59 1xflA6 VAL 60 HB 0.02 0.09 0.02 -0.04 2.12 2.22 1xflA6 VAL 60 HG13 -0.59 -0.02 -0.30 -0.04 0.97 0.02 1xflA6 VAL 60 HG23 -0.04 -0.03 -0.18 -0.04 0.95 0.66 1xflA6 LEU 61 H -0.12 0.58 0.28 -0.55 8.37 8.57 1xflA6 LEU 61 HA 0.04 0.15 0.94 -0.75 4.35 4.73 1xflA6 LEU 61 HB2 -0.10 -0.01 0.18 -0.04 1.64 1.68 1xflA6 LEU 61 HB3 -0.06 -0.03 -0.01 -0.04 1.64 1.50 1xflA6 LEU 61 HG -0.02 0.01 -0.02 -0.04 1.64 1.58 1xflA6 LEU 61 HD13 -0.04 0.01 -0.17 -0.04 0.93 0.68 1xflA6 LEU 61 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.72 1xflA6 PHE 62 H 0.25 0.28 0.25 -0.55 8.34 8.57 1xflA6 PHE 62 HA -0.09 0.23 0.98 -0.75 4.62 4.99 1xflA6 PHE 62 HB2 -0.20 0.01 0.12 -0.04 3.15 3.03 1xflA6 PHE 62 HB3 -0.39 -0.04 -0.04 -0.04 3.06 2.54 1xflA6 PHE 62 HD2 -0.99 0.05 -0.06 -0.04 7.28 6.24 1xflA6 PHE 62 HE2 -0.34 0.15 -0.06 -0.04 7.38 7.09 1xflA6 PHE 62 HZ -0.20 0.02 -0.19 -0.04 7.32 6.91 1xflA6 LEU 63 H 0.20 0.67 0.43 -0.55 8.37 9.12 1xflA6 LEU 63 HA 0.08 0.17 1.05 -0.75 4.35 4.89 1xflA6 LEU 63 HB2 -0.03 0.04 0.06 -0.04 1.64 1.67 1xflA6 LEU 63 HB3 0.04 -0.04 0.02 -0.04 1.64 1.62 1xflA6 LEU 63 HG -0.02 0.02 -0.64 -0.04 1.64 0.96 1xflA6 LEU 63 HD13 -0.18 -0.01 -0.15 -0.04 0.93 0.55 1xflA6 LEU 63 HD23 0.01 0.02 0.06 -0.04 0.89 0.94 1xflA6 LYS 64 H 0.02 0.70 0.19 -0.55 8.42 8.77 1xflA6 LYS 64 HA -0.19 0.16 1.04 -0.75 4.32 4.58 1xflA6 LYS 64 HB2 0.09 -0.00 -0.25 -0.04 1.87 1.66 1xflA6 LYS 64 HB3 -0.03 -0.07 -0.06 -0.04 1.79 1.59 1xflA6 LYS 64 HG2 -0.11 0.02 -0.05 -0.04 1.46 1.28 1xflA6 LYS 64 HG3 -0.01 0.01 -0.13 -0.04 1.46 1.29 1xflA6 LYS 64 HD2 -0.11 -0.08 -0.30 -0.04 1.69 1.15 1xflA6 LYS 64 HD3 -0.18 0.15 -0.29 -0.04 1.68 1.31 1xflA6 LYS 64 HE2 -0.16 0.00 -0.13 -0.04 2.99 2.66 1xflA6 LYS 64 HE3 -0.07 0.00 -0.14 -0.04 2.99 2.73 1xflA6 VAL 65 H -0.35 0.84 0.43 -0.55 8.24 8.61 1xflA6 VAL 65 HA -0.24 0.18 1.03 -0.75 4.13 4.36 1xflA6 VAL 65 HB -0.58 0.08 0.15 -0.04 2.12 1.73 1xflA6 VAL 65 HG13 -0.22 -0.03 -0.17 -0.04 0.97 0.51 1xflA6 VAL 65 HG23 -0.53 0.00 -0.17 -0.04 0.95 0.21 1xflA6 ASP 66 H -0.18 0.26 0.19 -0.55 8.40 8.11 1xflA6 ASP 66 HA -0.12 0.41 1.18 -0.75 4.63 5.34 1xflA6 ASP 66 HB2 -0.10 0.12 0.06 -0.04 2.71 2.75 1xflA6 ASP 66 HB3 -0.08 -0.02 0.25 -0.04 2.70 2.81 1xflA6 THR 67 H -0.08 0.64 0.20 -0.55 8.28 8.49 1xflA6 THR 67 HA -0.02 0.13 0.19 -0.75 4.39 3.93 1xflA6 THR 67 HB -0.03 0.02 -0.09 -0.04 4.32 4.18 1xflA6 THR 67 HG23 -0.07 0.06 -0.26 -0.04 1.22 0.91 1xflA6 ASP 68 H 0.04 -0.02 -0.33 -0.55 8.40 7.54 1xflA6 ASP 68 HA 0.15 0.23 0.71 -0.75 4.63 4.97 1xflA6 ASP 68 HB2 0.35 -0.05 0.07 -0.04 2.71 3.04 1xflA6 ASP 68 HB3 0.13 -0.08 0.09 -0.04 2.70 2.80 1xflA6 GLU 69 H 0.04 -0.04 -0.09 -0.55 8.60 7.96 1xflA6 GLU 69 HA 0.04 0.15 0.56 -0.75 4.29 4.29 1xflA6 GLU 69 HB2 0.01 -0.04 0.23 -0.04 2.09 2.25 1xflA6 GLU 69 HB3 0.06 0.09 0.08 -0.04 1.99 2.17 1xflA6 GLU 69 HG2 0.08 0.07 0.06 -0.04 2.34 2.51 1xflA6 GLU 69 HG3 0.07 -0.10 0.05 -0.04 2.34 2.32 1xflA6 LEU 70 H -0.03 0.72 0.09 -0.55 8.37 8.60 1xflA6 LEU 70 HA -0.03 0.14 0.62 -0.75 4.35 4.34 1xflA6 LEU 70 HB2 -0.12 0.16 0.12 -0.04 1.64 1.76 1xflA6 LEU 70 HB3 -0.14 -0.14 0.14 -0.04 1.64 1.45 1xflA6 LEU 70 HG -0.05 -0.03 -0.22 -0.04 1.64 1.30 1xflA6 LEU 70 HD13 -0.06 -0.08 -0.09 -0.04 0.93 0.66 1xflA6 LEU 70 HD23 -0.18 -0.02 -0.20 -0.04 0.89 0.45 1xflA6 LYS 71 H 0.00 0.49 -0.83 -0.55 8.42 7.53 1xflA6 LYS 71 HA 0.01 0.21 0.30 -0.75 4.32 4.09 1xflA6 LYS 71 HB2 0.03 0.25 0.00 -0.04 1.87 2.11 1xflA6 LYS 71 HB3 0.01 -0.07 0.05 -0.04 1.79 1.74 1xflA6 LYS 71 HG2 0.05 0.10 0.10 -0.04 1.46 1.68 1xflA6 LYS 71 HG3 0.03 -0.00 0.05 -0.04 1.46 1.49 1xflA6 LYS 71 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1xflA6 LYS 71 HD3 0.01 -0.03 -0.12 -0.04 1.68 1.50 1xflA6 LYS 71 HE2 0.01 -0.12 0.12 -0.04 2.99 2.96 1xflA6 LYS 71 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 1xflA6 SER 72 H -0.00 0.16 -0.15 -0.55 8.46 7.91 1xflA6 SER 72 HA 0.00 0.14 0.36 -0.75 4.49 4.23 1xflA6 SER 72 HB2 0.01 0.06 0.00 -0.04 3.95 3.98 1xflA6 SER 72 HB3 0.01 0.07 0.08 -0.04 3.93 4.05 1xflA6 VAL 73 H -0.03 0.08 -0.33 -0.55 8.24 7.40 1xflA6 VAL 73 HA 0.04 0.11 0.42 -0.75 4.13 3.95 1xflA6 VAL 73 HB -0.21 0.10 0.05 -0.04 2.12 2.01 1xflA6 VAL 73 HG13 -0.54 0.01 -0.10 -0.04 0.97 0.30 1xflA6 VAL 73 HG23 -0.09 -0.02 -0.03 -0.04 0.95 0.77 1xflA6 ALA 74 H -0.06 0.64 -0.12 -0.55 8.40 8.31 1xflA6 ALA 74 HA -0.18 0.04 0.34 -0.75 4.34 3.78 1xflA6 ALA 74 HB3 -0.07 0.03 0.02 -0.04 1.41 1.35 1xflA6 SER 75 H -0.01 0.42 -0.36 -0.55 8.46 7.97 1xflA6 SER 75 HA -0.02 0.04 0.54 -0.75 4.49 4.29 1xflA6 SER 75 HB2 -0.00 0.06 0.09 -0.04 3.95 4.06 1xflA6 SER 75 HB3 -0.00 0.09 0.14 -0.04 3.93 4.12 1xflA6 ASP 76 H 0.03 0.35 -0.22 -0.55 8.40 8.01 1xflA6 ASP 76 HA -0.04 0.05 0.38 -0.75 4.63 4.27 1xflA6 ASP 76 HB2 0.02 0.01 0.12 -0.04 2.71 2.82 1xflA6 ASP 76 HB3 0.12 0.05 0.19 -0.04 2.70 3.03 1xflA6 TRP 77 H 0.23 0.48 -0.22 -0.55 7.97 7.90 1xflA6 TRP 77 HA -0.04 0.14 0.63 -0.75 4.62 4.59 1xflA6 TRP 77 HB2 -0.32 0.01 -0.02 -0.04 3.23 2.86 1xflA6 TRP 77 HB3 -0.20 -0.02 0.00 -0.04 3.23 2.97 1xflA6 TRP 77 HD1 -0.11 0.21 -0.00 -0.04 7.22 7.27 1xflA6 TRP 77 HE1 0.41 -0.07 -0.07 -0.04 10.20 10.42 1xflA6 TRP 77 HE3 0.11 0.02 -0.05 -0.04 7.59 7.64 1xflA6 TRP 77 HZ2 0.49 -0.02 -0.07 -0.04 7.44 7.79 1xflA6 TRP 77 HZ3 0.17 -0.01 -0.08 -0.04 7.13 7.17 1xflA6 TRP 77 HH2 0.16 0.06 -0.06 -0.04 7.19 7.32 1xflA6 ALA 78 H 0.01 0.08 -0.97 -0.55 8.40 6.98 1xflA6 ALA 78 HA -0.03 0.05 0.31 -0.75 4.34 3.92 1xflA6 ALA 78 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.36 1xflA6 ILE 79 H -0.09 0.65 0.04 -0.55 8.25 8.30 1xflA6 ILE 79 HA -0.12 0.13 0.87 -0.75 4.18 4.31 1xflA6 ILE 79 HB -0.24 -0.05 0.08 -0.04 1.89 1.64 1xflA6 ILE 79 HG12 -0.49 0.05 -0.31 -0.04 1.49 0.70 1xflA6 ILE 79 HG13 -1.39 -0.11 -0.09 -0.04 1.21 -0.42 1xflA6 ILE 79 HG23 -0.17 -0.03 -0.19 -0.04 0.93 0.50 1xflA6 ILE 79 HD13 -0.40 0.05 -0.16 -0.04 0.88 0.34 1xflA6 GLN 80 H -0.04 0.22 0.00 -0.55 8.47 8.10 1xflA6 GLN 80 HA -0.01 0.17 0.68 -0.75 4.36 4.44 1xflA6 GLN 80 HB2 -0.00 -0.00 0.02 -0.04 2.15 2.12 1xflA6 GLN 80 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.96 1xflA6 GLN 80 HG2 -0.00 0.01 -0.05 -0.04 2.40 2.32 1xflA6 GLN 80 HG3 -0.01 0.02 -0.13 -0.04 2.39 2.23 1xflA6 GLN 80 HE21 -0.01 -0.02 -0.14 -0.04 6.97 6.76 1xflA6 GLN 80 HE22 -0.02 0.16 -0.11 -0.04 7.69 7.69 1xflA6 ALA 81 H -0.03 0.08 0.02 -0.55 8.40 7.93 1xflA6 ALA 81 HA -0.01 0.18 0.89 -0.75 4.34 4.65 1xflA6 ALA 81 HB3 0.00 0.02 -0.06 -0.04 1.41 1.33 1xflA6 MET 82 H -0.05 0.19 0.13 -0.55 8.47 8.19 1xflA6 MET 82 HA -0.12 0.22 0.89 -0.75 4.52 4.75 1xflA6 MET 82 HB2 -0.21 -0.01 0.07 -0.04 2.15 1.96 1xflA6 MET 82 HB3 -0.23 -0.09 0.11 -0.04 2.03 1.78 1xflA6 MET 82 HG2 -0.25 -0.14 -0.18 -0.04 2.63 2.02 1xflA6 MET 82 HG3 -0.13 0.11 -0.27 -0.04 2.56 2.23 1xflA6 MET 82 HE3 -0.07 -0.01 -0.03 -0.04 2.10 1.95 1xflA6 PRO 83 HA -0.21 0.17 0.60 -0.51 4.44 4.49 1xflA6 PRO 83 HB2 -0.70 0.10 -0.09 -0.04 2.28 1.55 1xflA6 PRO 83 HB3 -0.27 -0.09 0.13 -0.04 2.02 1.75 1xflA6 PRO 83 HG2 0.07 0.10 -0.14 -0.04 2.03 2.02 1xflA6 PRO 83 HG3 0.00 0.04 -0.00 -0.04 2.03 2.03 1xflA6 PRO 83 HD2 0.04 -0.07 0.03 -0.04 3.68 3.63 1xflA6 PRO 83 HD3 -0.02 0.04 0.08 -0.04 3.65 3.71 1xflA6 THR 84 H -0.20 0.61 0.39 -0.55 8.28 8.53 1xflA6 THR 84 HA -0.01 0.40 1.31 -0.75 4.39 5.34 1xflA6 THR 84 HB 0.02 -0.10 0.21 -0.04 4.32 4.41 1xflA6 THR 84 HG23 0.08 0.01 -0.22 -0.04 1.22 1.05 1xflA6 PHE 85 H 0.24 0.67 0.33 -0.55 8.34 9.03 1xflA6 PHE 85 HA -0.14 0.26 1.16 -0.75 4.62 5.14 1xflA6 PHE 85 HB2 0.22 -0.04 0.22 -0.04 3.15 3.50 1xflA6 PHE 85 HB3 -0.10 0.05 -0.02 -0.04 3.06 2.96 1xflA6 PHE 85 HD2 -0.16 0.09 -0.07 -0.04 7.28 7.10 1xflA6 PHE 85 HE2 -0.13 -0.01 -0.12 -0.04 7.38 7.08 1xflA6 PHE 85 HZ 0.03 -0.02 -0.16 -0.04 7.32 7.12 1xflA6 MET 86 H -0.05 0.88 0.38 -0.55 8.47 9.13 1xflA6 MET 86 HA 0.22 0.15 1.18 -0.75 4.52 5.32 1xflA6 MET 86 HB2 0.25 -0.01 -0.11 -0.04 2.15 2.25 1xflA6 MET 86 HB3 0.11 -0.04 0.13 -0.04 2.03 2.19 1xflA6 MET 86 HG2 0.13 -0.02 -0.40 -0.04 2.63 2.30 1xflA6 MET 86 HG3 0.21 0.04 -0.12 -0.04 2.56 2.64 1xflA6 MET 86 HE3 -0.10 -0.01 -0.13 -0.04 2.10 1.81 1xflA6 PHE 87 H 0.38 0.74 0.48 -0.55 8.34 9.39 1xflA6 PHE 87 HA -0.11 0.12 1.02 -0.75 4.62 4.89 1xflA6 PHE 87 HB2 0.04 0.13 0.26 -0.04 3.15 3.54 1xflA6 PHE 87 HB3 -0.58 0.04 0.05 -0.04 3.06 2.53 1xflA6 PHE 87 HD2 -0.19 0.05 -0.08 -0.04 7.28 7.02 1xflA6 PHE 87 HE2 0.04 -0.02 -0.12 -0.04 7.38 7.24 1xflA6 PHE 87 HZ 0.03 -0.04 -0.15 -0.04 7.32 7.12 1xflA6 LEU 88 H -0.05 0.55 0.40 -0.55 8.37 8.72 1xflA6 LEU 88 HA 0.11 0.09 1.08 -0.75 4.35 4.87 1xflA6 LEU 88 HB2 0.08 0.16 -0.60 -0.04 1.64 1.24 1xflA6 LEU 88 HB3 0.11 -0.08 -0.37 -0.04 1.64 1.26 1xflA6 LEU 88 HG -0.05 -0.09 -0.23 -0.04 1.64 1.23 1xflA6 LEU 88 HD13 0.04 -0.01 -0.35 -0.04 0.93 0.56 1xflA6 LEU 88 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.62 1xflA6 LYS 89 H 0.06 0.88 0.29 -0.55 8.42 9.09 1xflA6 LYS 89 HA -0.01 0.03 1.21 -0.75 4.32 4.80 1xflA6 LYS 89 HB2 0.07 0.04 -0.08 -0.04 1.87 1.86 1xflA6 LYS 89 HB3 0.06 0.04 0.10 -0.04 1.79 1.94 1xflA6 LYS 89 HG2 0.02 0.05 -0.31 -0.04 1.46 1.18 1xflA6 LYS 89 HG3 0.02 -0.04 -0.00 -0.04 1.46 1.39 1xflA6 LYS 89 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.63 1xflA6 LYS 89 HD3 0.02 0.06 -0.03 -0.04 1.68 1.69 1xflA6 LYS 89 HE2 0.05 0.00 0.02 -0.04 2.99 3.02 1xflA6 LYS 89 HE3 0.10 -0.02 -0.03 -0.04 2.99 3.00 1xflA6 GLU 90 H -0.02 0.28 0.06 -0.55 8.60 8.37 1xflA6 GLU 90 HA -0.03 0.44 0.10 -0.75 4.29 4.05 1xflA6 GLU 90 HB2 0.01 0.14 0.19 -0.04 2.09 2.39 1xflA6 GLU 90 HB3 -0.01 -0.00 0.18 -0.04 1.99 2.12 1xflA6 GLU 90 HG2 -0.01 0.00 -0.20 -0.04 2.34 2.09 1xflA6 GLU 90 HG3 0.01 -0.09 -0.44 -0.04 2.34 1.77 1xflA6 GLY 91 H -0.03 -0.01 -0.60 -0.55 8.43 7.25 1xflA6 GLY 91 HA2 -0.05 -0.04 0.14 -0.51 4.01 3.55 1xflA6 GLY 91 HA3 -0.04 0.20 0.75 -0.51 4.01 4.42 1xflA6 LYS 92 H 0.03 0.41 -0.37 -0.55 8.42 7.94 1xflA6 LYS 92 HA 0.08 0.11 0.79 -0.75 4.32 4.54 1xflA6 LYS 92 HB2 0.05 0.13 0.16 -0.04 1.87 2.16 1xflA6 LYS 92 HB3 0.05 -0.00 0.01 -0.04 1.79 1.81 1xflA6 LYS 92 HG2 0.03 -0.02 -0.09 -0.04 1.46 1.34 1xflA6 LYS 92 HG3 0.02 -0.01 -0.21 -0.04 1.46 1.22 1xflA6 LYS 92 HD2 0.02 0.06 0.01 -0.04 1.69 1.74 1xflA6 LYS 92 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.61 1xflA6 LYS 92 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1xflA6 LYS 92 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 1xflA6 ILE 93 H 0.12 0.14 0.09 -0.55 8.25 8.05 1xflA6 ILE 93 HA 0.15 -0.03 0.22 -0.75 4.18 3.77 1xflA6 ILE 93 HB 0.13 0.02 0.08 -0.04 1.89 2.07 1xflA6 ILE 93 HG12 0.36 -0.01 -0.10 -0.04 1.49 1.69 1xflA6 ILE 93 HG13 0.25 -0.00 0.03 -0.04 1.21 1.45 1xflA6 ILE 93 HG23 0.17 0.02 -0.24 -0.04 0.93 0.84 1xflA6 ILE 93 HD13 0.28 0.01 -0.04 -0.04 0.88 1.09 1xflA6 LEU 94 H 0.15 0.31 0.40 -0.55 8.37 8.69 1xflA6 LEU 94 HA 0.11 0.19 1.04 -0.75 4.35 4.93 1xflA6 LEU 94 HB2 0.24 0.15 0.21 -0.04 1.64 2.20 1xflA6 LEU 94 HB3 0.19 -0.02 0.04 -0.04 1.64 1.81 1xflA6 LEU 94 HG 0.12 -0.07 0.01 -0.04 1.64 1.66 1xflA6 LEU 94 HD13 0.21 -0.00 -0.12 -0.04 0.93 0.98 1xflA6 LEU 94 HD23 0.08 0.04 -0.04 -0.04 0.89 0.92 1xflA6 ASP 95 H 0.23 0.68 0.45 -0.55 8.40 9.22 1xflA6 ASP 95 HA 0.14 0.12 0.73 -0.75 4.63 4.86 1xflA6 ASP 95 HB2 0.11 -0.02 0.11 -0.04 2.71 2.86 1xflA6 ASP 95 HB3 0.09 0.11 -0.01 -0.04 2.70 2.84 1xflA6 LYS 96 H 0.15 0.25 0.24 -0.55 8.42 8.51 1xflA6 LYS 96 HA 0.40 0.16 1.01 -0.75 4.32 5.14 1xflA6 LYS 96 HB2 0.20 0.07 -0.01 -0.04 1.87 2.10 1xflA6 LYS 96 HB3 0.22 -0.04 -0.06 -0.04 1.79 1.87 1xflA6 LYS 96 HG2 0.15 0.04 -0.12 -0.04 1.46 1.48 1xflA6 LYS 96 HG3 0.14 -0.04 -0.09 -0.04 1.46 1.43 1xflA6 LYS 96 HD2 0.12 -0.03 -0.22 -0.04 1.69 1.52 1xflA6 LYS 96 HD3 0.11 -0.00 -0.27 -0.04 1.68 1.48 1xflA6 LYS 96 HE2 0.08 0.01 -0.02 -0.04 2.99 3.02 1xflA6 LYS 96 HE3 0.07 -0.03 -0.05 -0.04 2.99 2.94 1xflA6 VAL 97 H 0.35 0.83 0.39 -0.55 8.24 9.27 1xflA6 VAL 97 HA 0.16 0.14 0.97 -0.75 4.13 4.65 1xflA6 VAL 97 HB 0.45 -0.09 0.22 -0.04 2.12 2.66 1xflA6 VAL 97 HG13 0.18 0.03 -0.15 -0.04 0.97 1.00 1xflA6 VAL 97 HG23 0.23 0.01 -0.07 -0.04 0.95 1.08 1xflA6 VAL 98 H 0.11 0.20 0.10 -0.55 8.24 8.10 1xflA6 VAL 98 HA 0.08 0.18 1.14 -0.75 4.13 4.77 1xflA6 VAL 98 HB 0.06 0.01 -0.02 -0.04 2.12 2.14 1xflA6 VAL 98 HG13 0.05 0.00 0.09 -0.04 0.97 1.07 1xflA6 VAL 98 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 1xflA6 GLY 99 H 0.05 0.66 0.08 -0.55 8.43 8.68 1xflA6 GLY 99 HA2 0.03 0.06 0.06 -0.51 4.01 3.66 1xflA6 GLY 99 HA3 0.06 0.14 0.66 -0.51 4.01 4.36 1xflA6 ALA 100 H 0.07 0.15 0.11 -0.55 8.40 8.18 1xflA6 ALA 100 HA 0.22 0.15 0.68 -0.75 4.34 4.63 1xflA6 ALA 100 HB3 0.11 -0.00 0.02 -0.04 1.41 1.50 1xflA6 LYS 101 H 0.12 0.37 0.11 -0.55 8.42 8.47 1xflA6 LYS 101 HA 0.05 0.18 0.87 -0.75 4.32 4.67 1xflA6 LYS 101 HB2 0.06 0.03 0.04 -0.04 1.87 1.96 1xflA6 LYS 101 HB3 0.03 -0.24 0.01 -0.04 1.79 1.55 1xflA6 LYS 101 HG2 0.05 0.02 -0.06 -0.04 1.46 1.42 1xflA6 LYS 101 HG3 0.04 0.08 -0.09 -0.04 1.46 1.45 1xflA6 LYS 101 HD2 0.08 -0.21 -1.11 -0.04 1.69 0.41 1xflA6 LYS 101 HD3 0.09 0.03 -0.28 -0.04 1.68 1.49 1xflA6 LYS 101 HE2 0.05 -0.05 -0.13 -0.04 2.99 2.82 1xflA6 LYS 101 HE3 0.06 0.43 0.01 -0.04 2.99 3.46 1xflA6 LYS 102 H 0.02 0.22 0.09 -0.55 8.42 8.19 1xflA6 LYS 102 HA -0.06 0.17 0.42 -0.75 4.32 4.09 1xflA6 LYS 102 HB2 0.02 0.05 0.09 -0.04 1.87 1.99 1xflA6 LYS 102 HB3 -0.01 -0.05 0.16 -0.04 1.79 1.85 1xflA6 LYS 102 HG2 -0.08 0.01 -0.14 -0.04 1.46 1.22 1xflA6 LYS 102 HG3 -0.12 0.03 0.03 -0.04 1.46 1.36 1xflA6 LYS 102 HD2 0.04 0.01 0.00 -0.04 1.69 1.70 1xflA6 LYS 102 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 1xflA6 LYS 102 HE2 -0.07 0.02 -0.01 -0.04 2.99 2.89 1xflA6 LYS 102 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1xflA6 ASP 103 H -0.00 0.07 0.02 -0.55 8.40 7.94 1xflA6 ASP 103 HA -0.02 0.17 0.42 -0.75 4.63 4.45 1xflA6 ASP 103 HB2 -0.01 0.05 0.09 -0.04 2.71 2.80 1xflA6 ASP 103 HB3 0.00 -0.04 0.11 -0.04 2.70 2.73 1xflA6 GLU 104 H 0.01 0.04 -0.14 -0.55 8.60 7.96 1xflA6 GLU 104 HA 0.01 0.11 0.31 -0.75 4.29 3.96 1xflA6 GLU 104 HB2 0.02 0.02 0.06 -0.04 2.09 2.15 1xflA6 GLU 104 HB3 0.04 -0.02 0.01 -0.04 1.99 1.98 1xflA6 GLU 104 HG2 0.05 0.03 -0.13 -0.04 2.34 2.24 1xflA6 GLU 104 HG3 0.02 0.02 0.04 -0.04 2.34 2.39 1xflA6 LEU 105 H 0.01 0.21 -0.56 -0.55 8.37 7.48 1xflA6 LEU 105 HA 0.04 0.08 0.46 -0.75 4.35 4.18 1xflA6 LEU 105 HB2 -0.01 0.19 0.18 -0.04 1.64 1.96 1xflA6 LEU 105 HB3 -0.02 0.09 0.13 -0.04 1.64 1.79 1xflA6 LEU 105 HG 0.12 -0.01 -0.21 -0.04 1.64 1.51 1xflA6 LEU 105 HD13 -0.21 -0.01 -0.00 -0.04 0.93 0.67 1xflA6 LEU 105 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.71 1xflA6 GLN 106 H -0.00 0.32 -0.17 -0.55 8.47 8.07 1xflA6 GLN 106 HA 0.08 0.03 0.37 -0.75 4.36 4.09 1xflA6 GLN 106 HB2 -0.00 0.18 0.18 -0.04 2.15 2.47 1xflA6 GLN 106 HB3 0.02 -0.02 0.04 -0.04 2.02 2.02 1xflA6 GLN 106 HG2 -0.06 0.30 0.20 -0.04 2.40 2.81 1xflA6 GLN 106 HG3 -0.03 -0.05 0.05 -0.04 2.39 2.32 1xflA6 GLN 106 HE21 -0.34 0.03 0.03 -0.04 6.97 6.65 1xflA6 GLN 106 HE22 -0.08 -0.00 -0.01 -0.04 7.69 7.55 1xflA6 SER 107 H -0.00 0.39 -0.33 -0.55 8.46 7.97 1xflA6 SER 107 HA -0.01 0.05 0.38 -0.75 4.49 4.15 1xflA6 SER 107 HB2 -0.01 0.14 0.10 -0.04 3.95 4.13 1xflA6 SER 107 HB3 -0.02 0.00 0.03 -0.04 3.93 3.90 1xflA6 THR 108 H -0.04 0.42 -0.27 -0.55 8.28 7.84 1xflA6 THR 108 HA -0.14 0.06 0.44 -0.75 4.39 4.00 1xflA6 THR 108 HB -0.19 0.09 0.11 -0.04 4.32 4.29 1xflA6 THR 108 HG23 -0.55 -0.02 -0.11 -0.04 1.22 0.50 1xflA6 ILE 109 H -0.05 0.49 -0.18 -0.55 8.25 7.96 1xflA6 ILE 109 HA -0.03 0.07 0.47 -0.75 4.18 3.94 1xflA6 ILE 109 HB 0.08 0.06 0.12 -0.04 1.89 2.12 1xflA6 ILE 109 HG12 0.30 -0.03 -0.08 -0.04 1.49 1.64 1xflA6 ILE 109 HG13 0.13 0.30 -0.06 -0.04 1.21 1.53 1xflA6 ILE 109 HG23 0.11 -0.01 -0.12 -0.04 0.93 0.87 1xflA6 ILE 109 HD13 0.28 -0.03 -0.14 -0.04 0.88 0.95 1xflA6 ALA 110 H -0.00 0.70 -0.06 -0.55 8.40 8.49 1xflA6 ALA 110 HA 0.01 0.00 0.40 -0.75 4.34 4.00 1xflA6 ALA 110 HB3 -0.01 0.01 0.08 -0.04 1.41 1.46 1xflA6 LYS 111 H -0.06 0.27 -0.52 -0.55 8.42 7.56 1xflA6 LYS 111 HA -0.10 -0.00 0.39 -0.75 4.32 3.86 1xflA6 LYS 111 HB2 -0.12 0.11 0.18 -0.04 1.87 2.01 1xflA6 LYS 111 HB3 -0.18 0.24 0.09 -0.04 1.79 1.91 1xflA6 LYS 111 HG2 -0.40 0.01 -0.15 -0.04 1.46 0.89 1xflA6 LYS 111 HG3 -0.15 -0.05 0.04 -0.04 1.46 1.26 1xflA6 LYS 111 HD2 -0.10 -0.04 -0.01 -0.04 1.69 1.50 1xflA6 LYS 111 HD3 -0.17 0.01 -0.02 -0.04 1.68 1.46 1xflA6 LYS 111 HE2 -0.10 -0.02 -0.02 -0.04 2.99 2.82 1xflA6 LYS 111 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1xflA6 HIS 112 H 0.02 0.29 -0.37 -0.55 8.41 7.81 1xflA6 HIS 112 HA -0.02 0.12 0.65 -0.75 4.63 4.63 1xflA6 HIS 112 HB2 -0.02 0.06 0.05 -0.04 3.26 3.32 1xflA6 HIS 112 HB3 0.04 -0.07 0.10 -0.04 3.20 3.23 1xflA6 HIS 112 HD2 -0.47 0.31 0.02 -0.04 6.97 6.79 1xflA6 HIS 112 HE1 0.07 -0.04 -0.12 -0.04 7.75 7.61 1xflA6 LEU 113 H 0.03 0.20 -0.48 -0.55 8.37 7.57 1xflA6 LEU 113 HA 0.06 -0.02 0.47 -0.75 4.35 4.10 1xflA6 LEU 113 HB2 0.04 0.10 0.01 -0.04 1.64 1.75 1xflA6 LEU 113 HB3 0.02 0.15 0.19 -0.04 1.64 1.96 1xflA6 LEU 113 HG 0.03 -0.06 -0.05 -0.04 1.64 1.51 1xflA6 LEU 113 HD13 0.01 -0.02 -0.22 -0.04 0.93 0.66 1xflA6 LEU 113 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1xflA6 ALA 114 H 0.03 0.21 0.11 -0.55 8.40 8.20 1xflA6 ALA 114 HA 0.01 0.21 0.55 -0.75 4.34 4.35 1xflA6 ALA 114 HB3 0.02 0.03 -0.04 -0.04 1.41 1.37