============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 7 1.040 17.689 5.443 -0.685 -99.200 -91.000 TRP6 7 1.020 19.110 4.456 -2.289 -99.200 -91.000 HIS 12 0.900 14.692 -1.688 8.500 -99.200 -91.000 PHE 21 1.000 -4.685 6.815 1.373 -99.200 -91.000 TRP 32 1.040 -0.696 -0.395 -0.412 -99.200 -91.000 TRP6 32 1.020 1.165 1.054 -0.314 -99.200 -91.000 PHE 42 1.000 -9.619 -2.031 3.633 -99.200 -91.000 PHE 49 1.000 -3.492 -11.064 -3.442 -99.200 -91.000 PHE 55 1.000 4.773 -7.595 1.302 -99.200 -91.000 TYR 76 0.840 6.610 -1.775 -3.073 -99.200 -91.000 TYR 81 0.840 -9.540 2.065 -7.764 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t6wA16 ARG 1 HA 0.00 -0.05 0.22 -0.75 4.34 3.76 1t6wA16 ARG 1 HB2 0.01 -0.02 0.08 -0.04 1.90 1.92 1t6wA16 ARG 1 HB3 0.01 0.01 -0.03 -0.04 1.80 1.74 1t6wA16 ARG 1 HG2 0.01 -0.02 0.00 -0.04 1.67 1.62 1t6wA16 ARG 1 HG3 0.00 -0.00 0.06 -0.04 1.67 1.69 1t6wA16 ARG 1 HD2 0.00 0.00 0.05 -0.04 3.22 3.23 1t6wA16 ARG 1 HD3 0.00 -0.00 0.04 -0.04 3.22 3.22 1t6wA16 ASP 2 H 0.00 0.34 0.20 -0.55 8.40 8.39 1t6wA16 ASP 2 HA -0.00 0.05 0.60 -0.75 4.63 4.53 1t6wA16 ASP 2 HB2 0.01 -0.01 -0.04 -0.04 2.71 2.63 1t6wA16 ASP 2 HB3 0.01 -0.09 0.13 -0.04 2.70 2.71 1t6wA16 SER 3 H 0.00 0.04 0.16 -0.55 8.46 8.12 1t6wA16 SER 3 HA -0.00 0.15 0.51 -0.75 4.49 4.39 1t6wA16 SER 3 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 1t6wA16 SER 3 HB3 -0.00 0.08 0.24 -0.04 3.93 4.20 1t6wA16 GLY 4 H 0.01 0.26 0.41 -0.55 8.43 8.56 1t6wA16 GLY 4 HA2 0.02 0.21 0.95 -0.51 4.01 4.68 1t6wA16 GLY 4 HA3 0.02 0.05 0.41 -0.51 4.01 3.98 1t6wA16 THR 5 H 0.03 0.25 0.28 -0.55 8.28 8.30 1t6wA16 THR 5 HA -0.07 0.34 1.06 -0.75 4.39 4.96 1t6wA16 THR 5 HB 0.06 -0.02 0.02 -0.04 4.32 4.34 1t6wA16 THR 5 HG23 -0.28 -0.01 -0.01 -0.04 1.22 0.88 1t6wA16 VAL 6 H -0.25 0.39 0.36 -0.55 8.24 8.19 1t6wA16 VAL 6 HA 0.08 0.09 0.76 -0.75 4.13 4.31 1t6wA16 VAL 6 HB -0.01 0.01 -0.25 -0.04 2.12 1.83 1t6wA16 VAL 6 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.72 1t6wA16 VAL 6 HG23 0.06 0.02 0.10 -0.04 0.95 1.09 1t6wA16 TRP 7 H 0.30 0.21 0.22 -0.55 7.97 8.15 1t6wA16 TRP 7 HA 0.04 0.18 1.14 -0.75 4.62 5.23 1t6wA16 TRP 7 HB2 0.02 0.00 0.12 -0.04 3.23 3.33 1t6wA16 TRP 7 HB3 0.02 0.03 0.07 -0.04 3.23 3.31 1t6wA16 TRP 7 HD1 0.02 0.01 -0.06 -0.04 7.22 7.15 1t6wA16 TRP 7 HE1 0.02 0.02 -0.09 -0.04 10.20 10.11 1t6wA16 TRP 7 HE3 0.02 0.02 -0.01 -0.04 7.59 7.58 1t6wA16 TRP 7 HZ2 0.02 0.01 -0.05 -0.04 7.44 7.38 1t6wA16 TRP 7 HZ3 0.02 -0.01 -0.04 -0.04 7.13 7.05 1t6wA16 TRP 7 HH2 0.02 0.01 -0.04 -0.04 7.19 7.14 1t6wA16 GLY 8 H 0.21 0.55 0.38 -0.55 8.43 9.03 1t6wA16 GLY 8 HA2 0.18 0.16 0.72 -0.51 4.01 4.56 1t6wA16 GLY 8 HA3 0.19 0.06 0.27 -0.51 4.01 4.01 1t6wA16 ALA 9 H 0.30 0.24 0.14 -0.55 8.40 8.53 1t6wA16 ALA 9 HA 0.09 0.25 1.10 -0.75 4.34 5.03 1t6wA16 ALA 9 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1t6wA16 LEU 10 H 0.07 0.59 0.10 -0.55 8.37 8.59 1t6wA16 LEU 10 HA 0.05 -0.11 0.18 -0.75 4.35 3.72 1t6wA16 LEU 10 HB2 0.05 -0.02 -0.13 -0.04 1.64 1.49 1t6wA16 LEU 10 HB3 0.04 0.09 0.05 -0.04 1.64 1.78 1t6wA16 LEU 10 HG 0.02 0.35 -0.04 -0.04 1.64 1.92 1t6wA16 LEU 10 HD13 0.03 -0.07 -0.18 -0.04 0.93 0.67 1t6wA16 LEU 10 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1t6wA16 GLY 11 H 0.02 0.34 0.26 -0.55 8.43 8.51 1t6wA16 GLY 11 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 1t6wA16 GLY 11 HA3 0.03 0.15 0.70 -0.51 4.01 4.38 1t6wA16 HIS 12 H 0.13 0.44 -0.10 -0.55 8.41 8.33 1t6wA16 HIS 12 HA -0.01 0.21 0.94 -0.75 4.63 5.01 1t6wA16 HIS 12 HB2 0.00 -0.02 0.06 -0.04 3.26 3.27 1t6wA16 HIS 12 HB3 0.01 0.13 0.07 -0.04 3.20 3.37 1t6wA16 HIS 12 HD2 0.02 -0.35 0.08 -0.04 6.97 6.68 1t6wA16 HIS 12 HE1 0.01 -0.08 0.02 -0.04 7.75 7.65 1t6wA16 GLY 13 H -0.51 0.05 0.16 -0.55 8.43 7.58 1t6wA16 GLY 13 HA2 -0.27 0.32 0.52 -0.51 4.01 4.07 1t6wA16 GLY 13 HA3 -0.31 -0.02 0.36 -0.51 4.01 3.53 1t6wA16 ILE 14 H -0.19 0.38 0.22 -0.55 8.25 8.11 1t6wA16 ILE 14 HA -0.09 0.02 0.40 -0.75 4.18 3.76 1t6wA16 ILE 14 HB -0.10 0.20 -0.36 -0.04 1.89 1.60 1t6wA16 ILE 14 HG12 0.02 -0.03 -0.16 -0.04 1.49 1.28 1t6wA16 ILE 14 HG13 -0.00 -0.05 0.03 -0.04 1.21 1.14 1t6wA16 ILE 14 HG23 -0.08 -0.02 -0.29 -0.04 0.93 0.50 1t6wA16 ILE 14 HD13 0.17 0.01 0.11 -0.04 0.88 1.12 1t6wA16 ASP 15 H -0.04 0.20 0.14 -0.55 8.40 8.15 1t6wA16 ASP 15 HA -0.12 0.45 1.13 -0.75 4.63 5.34 1t6wA16 ASP 15 HB2 -0.05 -0.02 -0.09 -0.04 2.71 2.51 1t6wA16 ASP 15 HB3 -0.02 -0.02 0.05 -0.04 2.70 2.67 1t6wA16 LEU 16 H -0.19 0.52 0.19 -0.55 8.37 8.34 1t6wA16 LEU 16 HA 0.01 0.14 0.68 -0.75 4.35 4.42 1t6wA16 LEU 16 HB2 -0.36 -0.01 0.14 -0.04 1.64 1.37 1t6wA16 LEU 16 HB3 0.37 0.01 -0.02 -0.04 1.64 1.95 1t6wA16 LEU 16 HG 0.04 0.01 -0.14 -0.04 1.64 1.51 1t6wA16 LEU 16 HD13 -0.07 0.01 -0.22 -0.04 0.93 0.61 1t6wA16 LEU 16 HD23 -0.87 0.00 -0.15 -0.04 0.89 -0.17 1t6wA16 ASP 17 H 0.08 0.25 0.10 -0.55 8.40 8.28 1t6wA16 ASP 17 HA 0.17 0.03 0.57 -0.75 4.63 4.65 1t6wA16 ASP 17 HB2 0.07 0.02 0.09 -0.04 2.71 2.85 1t6wA16 ASP 17 HB3 0.08 0.06 -0.11 -0.04 2.70 2.69 1t6wA16 ILE 18 H 0.23 0.13 0.06 -0.55 8.25 8.13 1t6wA16 ILE 18 HA 0.02 0.11 0.44 -0.75 4.18 4.01 1t6wA16 ILE 18 HB 0.31 -0.03 0.02 -0.04 1.89 2.14 1t6wA16 ILE 18 HG12 -0.17 -0.03 -0.13 -0.04 1.49 1.12 1t6wA16 ILE 18 HG13 0.27 0.06 0.03 -0.04 1.21 1.53 1t6wA16 ILE 18 HG23 -0.25 0.03 -0.24 -0.04 0.93 0.43 1t6wA16 ILE 18 HD13 -0.82 -0.01 -0.05 -0.04 0.88 -0.05 1t6wA16 PRO 19 HA 0.05 -0.03 0.35 -0.51 4.44 4.29 1t6wA16 PRO 19 HB2 0.01 0.05 0.03 -0.04 2.28 2.32 1t6wA16 PRO 19 HB3 0.02 0.04 0.07 -0.04 2.02 2.11 1t6wA16 PRO 19 HG2 -0.00 0.05 0.06 -0.04 2.03 2.10 1t6wA16 PRO 19 HG3 0.02 0.05 0.07 -0.04 2.03 2.14 1t6wA16 PRO 19 HD2 -0.03 0.03 0.12 -0.04 3.68 3.76 1t6wA16 PRO 19 HD3 0.02 0.27 0.28 -0.04 3.65 4.18 1t6wA16 ASN 20 H 0.05 0.08 0.16 -0.55 8.53 8.26 1t6wA16 ASN 20 HA 0.04 -0.02 0.34 -0.75 4.76 4.36 1t6wA16 ASN 20 HB2 0.02 -0.03 -0.05 -0.04 2.88 2.78 1t6wA16 ASN 20 HB3 0.03 0.11 0.12 -0.04 2.79 3.01 1t6wA16 ASN 20 HD21 0.02 -0.02 0.06 -0.04 7.03 7.04 1t6wA16 ASN 20 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 1t6wA16 PHE 21 H 0.10 0.21 -0.03 -0.55 8.34 8.07 1t6wA16 PHE 21 HA -0.02 0.13 0.72 -0.75 4.62 4.69 1t6wA16 PHE 21 HB2 -0.05 0.10 -0.21 -0.04 3.15 2.94 1t6wA16 PHE 21 HB3 -0.02 0.07 -0.26 -0.04 3.06 2.81 1t6wA16 PHE 21 HD2 -0.01 -0.01 -0.08 -0.04 7.28 7.13 1t6wA16 PHE 21 HE2 0.02 0.04 -0.05 -0.04 7.38 7.35 1t6wA16 PHE 21 HZ 0.01 -0.02 -0.10 -0.04 7.32 7.17 1t6wA16 GLN 22 H -0.46 0.20 0.05 -0.55 8.47 7.71 1t6wA16 GLN 22 HA -0.58 0.18 0.80 -0.75 4.36 4.01 1t6wA16 GLN 22 HB2 -0.17 -0.02 -0.01 -0.04 2.15 1.90 1t6wA16 GLN 22 HB3 -0.19 -0.04 -0.08 -0.04 2.02 1.67 1t6wA16 GLN 22 HG2 -0.15 0.01 0.02 -0.04 2.40 2.24 1t6wA16 GLN 22 HG3 -0.14 0.10 -0.31 -0.04 2.39 2.00 1t6wA16 GLN 22 HE21 -0.07 0.01 -0.04 -0.04 6.97 6.83 1t6wA16 GLN 22 HE22 -0.05 -0.01 -0.04 -0.04 7.69 7.55 1t6wA16 MET 23 H -0.58 0.33 0.08 -0.55 8.47 7.76 1t6wA16 MET 23 HA -0.11 0.04 0.56 -0.75 4.52 4.26 1t6wA16 MET 23 HB2 -0.08 0.17 -0.00 -0.04 2.15 2.20 1t6wA16 MET 23 HB3 -0.10 0.07 0.15 -0.04 2.03 2.10 1t6wA16 MET 23 HG2 0.02 0.04 -0.10 -0.04 2.63 2.54 1t6wA16 MET 23 HG3 0.16 -0.08 -0.08 -0.04 2.56 2.52 1t6wA16 MET 23 HE3 -0.22 0.00 -0.08 -0.04 2.10 1.76 1t6wA16 THR 24 H -0.07 0.36 0.13 -0.55 8.28 8.15 1t6wA16 THR 24 HA -0.03 0.26 0.80 -0.75 4.39 4.66 1t6wA16 THR 24 HB -0.02 -0.10 0.17 -0.04 4.32 4.33 1t6wA16 THR 24 HG23 -0.08 0.02 -0.20 -0.04 1.22 0.92 1t6wA16 ASP 25 H 0.01 0.14 0.15 -0.55 8.40 8.15 1t6wA16 ASP 25 HA 0.05 0.18 0.40 -0.75 4.63 4.51 1t6wA16 ASP 25 HB2 0.02 -0.06 0.10 -0.04 2.71 2.74 1t6wA16 ASP 25 HB3 0.03 0.05 0.05 -0.04 2.70 2.78 1t6wA16 ASP 26 H 0.02 -0.01 -0.27 -0.55 8.40 7.60 1t6wA16 ASP 26 HA 0.04 0.04 0.37 -0.75 4.63 4.33 1t6wA16 ASP 26 HB2 0.02 -0.03 0.07 -0.04 2.71 2.73 1t6wA16 ASP 26 HB3 0.04 0.05 -0.07 -0.04 2.70 2.68 1t6wA16 ILE 27 H 0.07 0.23 -0.51 -0.55 8.25 7.49 1t6wA16 ILE 27 HA 0.13 0.05 0.55 -0.75 4.18 4.16 1t6wA16 ILE 27 HB 0.13 0.23 0.07 -0.04 1.89 2.28 1t6wA16 ILE 27 HG12 0.07 -0.17 0.15 -0.04 1.49 1.49 1t6wA16 ILE 27 HG13 0.27 0.02 0.05 -0.04 1.21 1.51 1t6wA16 ILE 27 HG23 0.26 -0.01 -0.25 -0.04 0.93 0.89 1t6wA16 ILE 27 HD13 0.20 -0.02 -0.13 -0.04 0.88 0.88 1t6wA16 ASP 28 H 0.15 0.56 0.29 -0.55 8.40 8.86 1t6wA16 ASP 28 HA 0.14 0.21 0.88 -0.75 4.63 5.11 1t6wA16 ASP 28 HB2 0.09 -0.12 -0.64 -0.04 2.71 1.99 1t6wA16 ASP 28 HB3 0.08 0.04 -0.18 -0.04 2.70 2.60 1t6wA16 GLU 29 H 0.20 0.29 0.14 -0.55 8.60 8.69 1t6wA16 GLU 29 HA 0.17 0.28 1.02 -0.75 4.29 5.01 1t6wA16 GLU 29 HB2 0.03 -0.03 -0.09 -0.04 2.09 1.96 1t6wA16 GLU 29 HB3 0.18 -0.06 0.15 -0.04 1.99 2.21 1t6wA16 GLU 29 HG2 0.18 -0.04 -0.29 -0.04 2.34 2.15 1t6wA16 GLU 29 HG3 0.05 0.16 -0.00 -0.04 2.34 2.51 1t6wA16 VAL 30 H 0.37 0.40 0.00 -0.55 8.24 8.46 1t6wA16 VAL 30 HA 0.03 0.15 0.97 -0.75 4.13 4.52 1t6wA16 VAL 30 HB 0.29 -0.08 0.08 -0.04 2.12 2.38 1t6wA16 VAL 30 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.79 1t6wA16 VAL 30 HG23 0.26 0.00 -0.22 -0.04 0.95 0.96 1t6wA16 ARG 31 H -0.06 0.42 0.21 -0.55 8.46 8.48 1t6wA16 ARG 31 HA 0.16 0.13 1.15 -0.75 4.34 5.02 1t6wA16 ARG 31 HB2 0.03 -0.06 0.13 -0.04 1.90 1.96 1t6wA16 ARG 31 HB3 0.09 -0.02 0.04 -0.04 1.80 1.86 1t6wA16 ARG 31 HG2 0.18 -0.04 -0.34 -0.04 1.67 1.43 1t6wA16 ARG 31 HG3 0.29 0.30 0.12 -0.04 1.67 2.35 1t6wA16 ARG 31 HD2 0.07 -0.02 -0.07 -0.04 3.22 3.16 1t6wA16 ARG 31 HD3 0.12 0.02 -0.06 -0.04 3.22 3.26 1t6wA16 TRP 32 H 0.29 0.41 0.18 -0.55 7.97 8.30 1t6wA16 TRP 32 HA 0.01 0.26 0.97 -0.75 4.62 5.10 1t6wA16 TRP 32 HB2 0.01 0.08 0.32 -0.04 3.23 3.60 1t6wA16 TRP 32 HB3 0.02 -0.04 0.08 -0.04 3.23 3.25 1t6wA16 TRP 32 HD1 0.03 0.14 -0.18 -0.04 7.22 7.16 1t6wA16 TRP 32 HE1 -0.01 0.07 -0.28 -0.04 10.20 9.93 1t6wA16 TRP 32 HE3 0.08 0.01 -0.14 -0.04 7.59 7.50 1t6wA16 TRP 32 HZ2 -0.02 0.18 0.12 -0.04 7.44 7.68 1t6wA16 TRP 32 HZ3 -0.09 -0.01 -0.13 -0.04 7.13 6.85 1t6wA16 TRP 32 HH2 -0.05 0.19 -0.09 -0.04 7.19 7.20 1t6wA16 GLU 33 H 0.02 0.61 0.19 -0.55 8.60 8.88 1t6wA16 GLU 33 HA 0.07 0.08 0.96 -0.75 4.29 4.64 1t6wA16 GLU 33 HB2 -0.01 0.05 0.07 -0.04 2.09 2.15 1t6wA16 GLU 33 HB3 -0.00 0.08 -0.00 -0.04 1.99 2.02 1t6wA16 GLU 33 HG2 0.03 -0.05 -0.13 -0.04 2.34 2.15 1t6wA16 GLU 33 HG3 0.02 -0.05 -0.14 -0.04 2.34 2.13 1t6wA16 ARG 34 H -0.02 0.64 0.21 -0.55 8.46 8.74 1t6wA16 ARG 34 HA -0.12 0.16 0.94 -0.75 4.34 4.56 1t6wA16 ARG 34 HB2 -0.26 -0.05 -0.23 -0.04 1.90 1.32 1t6wA16 ARG 34 HB3 -0.17 -0.03 0.02 -0.04 1.80 1.58 1t6wA16 ARG 34 HG2 -0.29 0.07 0.08 -0.04 1.67 1.49 1t6wA16 ARG 34 HG3 -0.96 -0.04 -0.17 -0.04 1.67 0.46 1t6wA16 ARG 34 HD2 -0.44 0.06 -0.21 -0.04 3.22 2.59 1t6wA16 ARG 34 HD3 -0.25 -0.05 -0.13 -0.04 3.22 2.75 1t6wA16 GLY 35 H -0.08 0.20 0.13 -0.55 8.43 8.14 1t6wA16 GLY 35 HA2 -0.05 0.04 0.37 -0.51 4.01 3.87 1t6wA16 GLY 35 HA3 -0.05 0.01 0.46 -0.51 4.01 3.91 1t6wA16 SER 36 H -0.03 0.15 0.20 -0.55 8.46 8.23 1t6wA16 SER 36 HA -0.02 0.20 0.87 -0.75 4.49 4.78 1t6wA16 SER 36 HB2 -0.02 -0.00 0.17 -0.04 3.95 4.07 1t6wA16 SER 36 HB3 -0.02 0.01 0.18 -0.04 3.93 4.06 1t6wA16 THR 37 H -0.02 0.41 -0.26 -0.55 8.28 7.86 1t6wA16 THR 37 HA -0.01 0.11 0.66 -0.75 4.39 4.40 1t6wA16 THR 37 HB -0.00 0.07 -0.02 -0.04 4.32 4.32 1t6wA16 THR 37 HG23 0.06 0.03 0.02 -0.04 1.22 1.30 1t6wA16 LEU 38 H 0.05 0.18 0.15 -0.55 8.37 8.21 1t6wA16 LEU 38 HA 0.07 0.13 0.90 -0.75 4.35 4.70 1t6wA16 LEU 38 HB2 -0.17 0.02 0.05 -0.04 1.64 1.50 1t6wA16 LEU 38 HB3 0.35 0.01 -0.16 -0.04 1.64 1.80 1t6wA16 LEU 38 HG -0.09 0.02 -0.14 -0.04 1.64 1.39 1t6wA16 LEU 38 HD13 -0.48 0.01 -0.08 -0.04 0.93 0.34 1t6wA16 LEU 38 HD23 0.10 0.00 -0.10 -0.04 0.89 0.85 1t6wA16 VAL 39 H 0.15 0.33 0.28 -0.55 8.24 8.46 1t6wA16 VAL 39 HA -0.09 0.17 1.00 -0.75 4.13 4.45 1t6wA16 VAL 39 HB 0.05 0.22 0.12 -0.04 2.12 2.46 1t6wA16 VAL 39 HG13 -0.89 -0.02 -0.15 -0.04 0.97 -0.14 1t6wA16 VAL 39 HG23 -0.09 -0.00 -0.28 -0.04 0.95 0.54 1t6wA16 ALA 40 H 0.20 0.22 0.22 -0.55 8.40 8.49 1t6wA16 ALA 40 HA 0.10 0.36 0.73 -0.75 4.34 4.78 1t6wA16 ALA 40 HB3 -0.06 0.02 -0.05 -0.04 1.41 1.28 1t6wA16 GLU 41 H 0.28 0.59 0.25 -0.55 8.60 9.18 1t6wA16 GLU 41 HA 0.26 0.29 1.26 -0.75 4.29 5.35 1t6wA16 GLU 41 HB2 0.24 -0.05 0.08 -0.04 2.09 2.32 1t6wA16 GLU 41 HB3 0.15 0.06 0.04 -0.04 1.99 2.19 1t6wA16 GLU 41 HG2 0.12 0.13 -0.04 -0.04 2.34 2.51 1t6wA16 GLU 41 HG3 0.14 -0.18 0.06 -0.04 2.34 2.31 1t6wA16 PHE 42 H 0.35 0.93 0.37 -0.55 8.34 9.43 1t6wA16 PHE 42 HA 0.10 0.10 0.86 -0.75 4.62 4.93 1t6wA16 PHE 42 HB2 0.13 -0.03 -0.00 -0.04 3.15 3.20 1t6wA16 PHE 42 HB3 0.15 -0.01 0.10 -0.04 3.06 3.27 1t6wA16 PHE 42 HD2 0.09 -0.14 -0.20 -0.04 7.28 6.99 1t6wA16 PHE 42 HE2 0.07 -0.02 -0.14 -0.04 7.38 7.24 1t6wA16 PHE 42 HZ 0.05 -0.09 0.01 -0.04 7.32 7.26 1t6wA16 LYS 43 H -1.36 0.24 0.13 -0.55 8.42 6.87 1t6wA16 LYS 43 HA -0.13 0.27 0.89 -0.75 4.32 4.61 1t6wA16 LYS 43 HB2 -0.17 0.01 -0.46 -0.04 1.87 1.21 1t6wA16 LYS 43 HB3 -0.20 -0.05 -0.27 -0.04 1.79 1.22 1t6wA16 LYS 43 HG2 -0.08 -0.03 -0.01 -0.04 1.46 1.30 1t6wA16 LYS 43 HG3 -0.04 0.04 0.11 -0.04 1.46 1.53 1t6wA16 LYS 43 HD2 -0.06 -0.02 -0.10 -0.04 1.69 1.48 1t6wA16 LYS 43 HD3 -0.05 0.05 -0.24 -0.04 1.68 1.39 1t6wA16 LYS 43 HE2 -0.06 -0.00 -0.08 -0.04 2.99 2.80 1t6wA16 LYS 43 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.83 1t6wA16 ARG 44 H -0.10 0.17 0.17 -0.55 8.46 8.14 1t6wA16 ARG 44 HA -0.05 0.13 0.92 -0.75 4.34 4.58 1t6wA16 ARG 44 HB2 0.07 0.07 0.27 -0.04 1.90 2.27 1t6wA16 ARG 44 HB3 0.01 -0.06 0.25 -0.04 1.80 1.96 1t6wA16 ARG 44 HG2 0.08 0.04 0.08 -0.04 1.67 1.82 1t6wA16 ARG 44 HG3 0.05 -0.06 0.00 -0.04 1.67 1.62 1t6wA16 ARG 44 HD2 0.13 -0.05 0.05 -0.04 3.22 3.31 1t6wA16 ARG 44 HD3 0.17 -0.05 0.11 -0.04 3.22 3.41 1t6wA16 LYS 45 H -0.08 0.27 0.12 -0.55 8.42 8.17 1t6wA16 LYS 45 HA -0.02 0.00 0.40 -0.75 4.32 3.95 1t6wA16 LYS 45 HB2 -0.01 -0.02 -0.33 -0.04 1.87 1.46 1t6wA16 LYS 45 HB3 -0.03 0.04 0.26 -0.04 1.79 2.02 1t6wA16 LYS 45 HG2 0.00 -0.03 0.04 -0.04 1.46 1.44 1t6wA16 LYS 45 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 1t6wA16 LYS 45 HD2 -0.01 -0.01 -0.10 -0.04 1.69 1.52 1t6wA16 LYS 45 HD3 -0.01 0.04 0.10 -0.04 1.68 1.76 1t6wA16 LYS 45 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1t6wA16 LYS 45 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1t6wA16 MET 46 H -0.08 0.35 -0.74 -0.55 8.47 7.45 1t6wA16 MET 46 HA -0.05 0.04 0.29 -0.75 4.52 4.04 1t6wA16 MET 46 HB2 -0.09 -0.06 -0.10 -0.04 2.15 1.86 1t6wA16 MET 46 HB3 -0.06 0.04 0.02 -0.04 2.03 1.99 1t6wA16 MET 46 HG2 -0.04 -0.01 0.03 -0.04 2.63 2.57 1t6wA16 MET 46 HG3 -0.05 0.04 0.03 -0.04 2.56 2.54 1t6wA16 MET 46 HE3 -0.04 -0.00 0.00 -0.04 2.10 2.02 1t6wA16 LYS 47 H -0.04 0.07 0.10 -0.55 8.42 8.00 1t6wA16 LYS 47 HA -0.04 0.20 0.74 -0.75 4.32 4.47 1t6wA16 LYS 47 HB2 0.01 0.08 0.05 -0.04 1.87 1.98 1t6wA16 LYS 47 HB3 -0.00 -0.02 0.07 -0.04 1.79 1.80 1t6wA16 LYS 47 HG2 0.00 -0.02 0.14 -0.04 1.46 1.54 1t6wA16 LYS 47 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 1t6wA16 LYS 47 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1t6wA16 LYS 47 HD3 -0.01 -0.03 0.09 -0.04 1.68 1.68 1t6wA16 LYS 47 HE2 -0.02 0.00 0.03 -0.04 2.99 2.97 1t6wA16 LYS 47 HE3 -0.02 -0.05 0.08 -0.04 2.99 2.95 1t6wA16 PRO 48 HA 0.04 0.20 0.54 -0.51 4.44 4.71 1t6wA16 PRO 48 HB2 0.13 -0.08 0.06 -0.04 2.28 2.34 1t6wA16 PRO 48 HB3 0.01 -0.12 0.20 -0.04 2.02 2.08 1t6wA16 PRO 48 HG2 0.06 -0.02 -0.05 -0.04 2.03 1.98 1t6wA16 PRO 48 HG3 0.07 0.04 0.06 -0.04 2.03 2.16 1t6wA16 PRO 48 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 1t6wA16 PRO 48 HD3 -0.05 0.28 0.25 -0.04 3.65 4.09 1t6wA16 PHE 49 H 0.20 0.54 0.22 -0.55 8.34 8.75 1t6wA16 PHE 49 HA 0.03 0.18 0.79 -0.75 4.62 4.86 1t6wA16 PHE 49 HB2 0.02 0.13 -0.13 -0.04 3.15 3.12 1t6wA16 PHE 49 HB3 0.04 -0.11 0.12 -0.04 3.06 3.07 1t6wA16 PHE 49 HD2 0.03 -0.06 -0.15 -0.04 7.28 7.06 1t6wA16 PHE 49 HE2 0.02 0.03 -0.21 -0.04 7.38 7.18 1t6wA16 PHE 49 HZ 0.02 0.03 -0.07 -0.04 7.32 7.26 1t6wA16 LEU 50 H -0.26 0.25 -0.02 -0.55 8.37 7.79 1t6wA16 LEU 50 HA -0.15 0.14 0.89 -0.75 4.35 4.48 1t6wA16 LEU 50 HB2 -0.09 0.01 0.07 -0.04 1.64 1.58 1t6wA16 LEU 50 HB3 -0.07 0.02 -0.08 -0.04 1.64 1.47 1t6wA16 LEU 50 HG 0.02 -0.04 -0.13 -0.04 1.64 1.44 1t6wA16 LEU 50 HD13 0.01 0.00 -0.03 -0.04 0.93 0.86 1t6wA16 LEU 50 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.80 1t6wA16 LYS 51 H -0.22 0.59 0.10 -0.55 8.42 8.33 1t6wA16 LYS 51 HA -0.34 0.01 0.28 -0.75 4.32 3.53 1t6wA16 LYS 51 HB2 0.00 0.07 0.23 -0.04 1.87 2.12 1t6wA16 LYS 51 HB3 0.08 -0.06 0.21 -0.04 1.79 1.98 1t6wA16 LYS 51 HG2 0.20 -0.08 -0.19 -0.04 1.46 1.35 1t6wA16 LYS 51 HG3 0.12 -0.01 0.07 -0.04 1.46 1.59 1t6wA16 LYS 51 HD2 0.03 0.17 0.16 -0.04 1.69 2.01 1t6wA16 LYS 51 HD3 0.24 -0.08 -0.03 -0.04 1.68 1.77 1t6wA16 LYS 51 HE2 0.13 -0.06 -0.02 -0.04 2.99 3.00 1t6wA16 LYS 51 HE3 0.11 0.04 0.02 -0.04 2.99 3.12 1t6wA16 SER 52 H 0.16 0.20 -0.12 -0.55 8.46 8.15 1t6wA16 SER 52 HA -0.02 0.18 0.44 -0.75 4.49 4.33 1t6wA16 SER 52 HB2 -0.01 -0.05 0.16 -0.04 3.95 4.01 1t6wA16 SER 52 HB3 0.05 0.25 -0.17 -0.04 3.93 4.02 1t6wA16 GLY 53 H -0.03 0.20 0.14 -0.55 8.43 8.20 1t6wA16 GLY 53 HA2 -0.03 0.15 0.41 -0.51 4.01 4.03 1t6wA16 GLY 53 HA3 -0.05 0.05 0.36 -0.51 4.01 3.86 1t6wA16 ALA 54 H -0.16 -0.02 -0.74 -0.55 8.40 6.93 1t6wA16 ALA 54 HA -0.26 0.09 0.46 -0.75 4.34 3.87 1t6wA16 ALA 54 HB3 -0.54 0.00 0.03 -0.04 1.41 0.86 1t6wA16 PHE 55 H -0.08 0.40 -0.45 -0.55 8.34 7.65 1t6wA16 PHE 55 HA -0.11 0.37 1.00 -0.75 4.62 5.13 1t6wA16 PHE 55 HB2 -0.09 0.01 0.02 -0.04 3.15 3.05 1t6wA16 PHE 55 HB3 -0.15 -0.09 -0.01 -0.04 3.06 2.77 1t6wA16 PHE 55 HD2 -0.10 -0.03 -0.09 -0.04 7.28 7.02 1t6wA16 PHE 55 HE2 0.00 -0.01 -0.12 -0.04 7.38 7.22 1t6wA16 PHE 55 HZ 0.05 -0.01 -0.13 -0.04 7.32 7.18 1t6wA16 GLU 56 H 0.01 0.27 0.24 -0.55 8.60 8.58 1t6wA16 GLU 56 HA -0.00 0.09 0.65 -0.75 4.29 4.28 1t6wA16 GLU 56 HB2 -0.05 -0.02 -0.01 -0.04 2.09 1.97 1t6wA16 GLU 56 HB3 -0.03 -0.01 -0.09 -0.04 1.99 1.82 1t6wA16 GLU 56 HG2 -0.02 0.02 0.07 -0.04 2.34 2.37 1t6wA16 GLU 56 HG3 -0.03 0.10 -0.60 -0.04 2.34 1.77 1t6wA16 ILE 57 H -0.01 0.18 0.06 -0.55 8.25 7.93 1t6wA16 ILE 57 HA -0.11 0.17 0.73 -0.75 4.18 4.21 1t6wA16 ILE 57 HB 0.02 -0.06 -0.01 -0.04 1.89 1.80 1t6wA16 ILE 57 HG12 -0.05 0.13 -0.14 -0.04 1.49 1.39 1t6wA16 ILE 57 HG13 0.05 0.00 -0.15 -0.04 1.21 1.07 1t6wA16 ILE 57 HG23 0.04 -0.00 0.08 -0.04 0.93 1.01 1t6wA16 ILE 57 HD13 0.21 -0.01 -0.13 -0.04 0.88 0.91 1t6wA16 LEU 58 H -0.06 0.49 0.27 -0.55 8.37 8.52 1t6wA16 LEU 58 HA -0.03 0.10 0.32 -0.75 4.35 3.98 1t6wA16 LEU 58 HB2 -0.03 0.15 0.13 -0.04 1.64 1.86 1t6wA16 LEU 58 HB3 -0.01 -0.21 0.05 -0.04 1.64 1.43 1t6wA16 LEU 58 HG -0.02 -0.04 0.07 -0.04 1.64 1.61 1t6wA16 LEU 58 HD13 -0.04 0.05 -0.07 -0.04 0.93 0.82 1t6wA16 LEU 58 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 1t6wA16 ALA 59 H -0.02 0.12 0.16 -0.55 8.40 8.11 1t6wA16 ALA 59 HA -0.06 0.20 0.46 -0.75 4.34 4.20 1t6wA16 ALA 59 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 1t6wA16 ASN 60 H -0.01 0.02 -0.04 -0.55 8.53 7.95 1t6wA16 ASN 60 HA -0.05 0.11 0.36 -0.75 4.76 4.41 1t6wA16 ASN 60 HB2 -0.00 0.07 -0.01 -0.04 2.88 2.90 1t6wA16 ASN 60 HB3 -0.01 0.02 0.07 -0.04 2.79 2.83 1t6wA16 ASN 60 HD21 -0.00 0.01 0.05 -0.04 7.03 7.05 1t6wA16 ASN 60 HD22 0.00 0.03 -0.02 -0.04 7.74 7.71 1t6wA16 GLY 61 H 0.05 -0.04 -0.81 -0.55 8.43 7.08 1t6wA16 GLY 61 HA2 0.17 0.13 0.10 -0.51 4.01 3.91 1t6wA16 GLY 61 HA3 0.40 0.15 0.73 -0.51 4.01 4.79 1t6wA16 ASP 62 H 0.11 -0.08 -0.04 -0.55 8.40 7.84 1t6wA16 ASP 62 HA 0.48 0.30 0.90 -0.75 4.63 5.55 1t6wA16 ASP 62 HB2 0.05 -0.13 -0.08 -0.04 2.71 2.52 1t6wA16 ASP 62 HB3 0.03 0.05 -0.18 -0.04 2.70 2.56 1t6wA16 LEU 63 H -0.57 0.34 0.17 -0.55 8.37 7.77 1t6wA16 LEU 63 HA -0.70 0.11 0.59 -0.75 4.35 3.59 1t6wA16 LEU 63 HB2 -3.01 0.05 0.04 -0.04 1.64 -1.32 1t6wA16 LEU 63 HB3 -0.97 -0.08 0.13 -0.04 1.64 0.67 1t6wA16 LEU 63 HG -0.39 0.02 -0.25 -0.04 1.64 0.97 1t6wA16 LEU 63 HD13 -0.79 0.01 -0.13 -0.04 0.93 -0.02 1t6wA16 LEU 63 HD23 -0.51 0.01 -0.14 -0.04 0.89 0.20 1t6wA16 LYS 64 H -0.21 0.42 0.29 -0.55 8.42 8.37 1t6wA16 LYS 64 HA -0.13 0.18 0.99 -0.75 4.32 4.61 1t6wA16 LYS 64 HB2 -0.09 -0.07 0.02 -0.04 1.87 1.69 1t6wA16 LYS 64 HB3 -0.08 0.03 0.27 -0.04 1.79 1.96 1t6wA16 LYS 64 HG2 -0.07 -0.02 -0.14 -0.04 1.46 1.19 1t6wA16 LYS 64 HG3 -0.09 0.09 -0.30 -0.04 1.46 1.12 1t6wA16 LYS 64 HD2 -0.06 -0.04 -0.08 -0.04 1.69 1.46 1t6wA16 LYS 64 HD3 -0.05 -0.02 -0.08 -0.04 1.68 1.48 1t6wA16 LYS 64 HE2 -0.07 0.05 -0.12 -0.04 2.99 2.81 1t6wA16 LYS 64 HE3 -0.08 -0.02 -0.13 -0.04 2.99 2.72 1t6wA16 ILE 65 H -0.11 0.68 0.28 -0.55 8.25 8.55 1t6wA16 ILE 65 HA -0.10 0.25 0.83 -0.75 4.18 4.41 1t6wA16 ILE 65 HB -0.11 -0.05 0.03 -0.04 1.89 1.73 1t6wA16 ILE 65 HG12 0.07 -0.05 -0.20 -0.04 1.49 1.27 1t6wA16 ILE 65 HG13 -0.12 0.24 -0.02 -0.04 1.21 1.28 1t6wA16 ILE 65 HG23 -0.11 0.01 -0.21 -0.04 0.93 0.59 1t6wA16 ILE 65 HD13 -0.05 -0.02 -0.17 -0.04 0.88 0.60 1t6wA16 LYS 66 H -0.24 0.66 0.22 -0.55 8.42 8.51 1t6wA16 LYS 66 HA -0.12 0.05 0.52 -0.75 4.32 4.02 1t6wA16 LYS 66 HB2 -0.12 0.03 -0.03 -0.04 1.87 1.72 1t6wA16 LYS 66 HB3 -0.17 -0.03 0.09 -0.04 1.79 1.64 1t6wA16 LYS 66 HG2 -0.08 -0.02 0.03 -0.04 1.46 1.34 1t6wA16 LYS 66 HG3 -0.08 -0.00 -0.04 -0.04 1.46 1.30 1t6wA16 LYS 66 HD2 -0.08 -0.02 -0.11 -0.04 1.69 1.43 1t6wA16 LYS 66 HD3 -0.10 0.04 -0.48 -0.04 1.68 1.09 1t6wA16 LYS 66 HE2 -0.06 0.02 -0.07 -0.04 2.99 2.85 1t6wA16 LYS 66 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 1t6wA16 ASN 67 H -0.21 0.13 -0.08 -0.55 8.53 7.83 1t6wA16 ASN 67 HA -0.08 0.23 0.45 -0.75 4.76 4.62 1t6wA16 ASN 67 HB2 -0.08 0.08 -0.19 -0.04 2.88 2.65 1t6wA16 ASN 67 HB3 -0.12 -0.09 0.05 -0.04 2.79 2.60 1t6wA16 ASN 67 HD21 -0.04 0.03 0.02 -0.04 7.03 7.00 1t6wA16 ASN 67 HD22 -0.02 -0.03 0.04 -0.04 7.74 7.69 1t6wA16 LEU 68 H -0.04 0.56 0.03 -0.55 8.37 8.37 1t6wA16 LEU 68 HA -0.01 0.03 0.33 -0.75 4.35 3.95 1t6wA16 LEU 68 HB2 0.05 -0.01 0.13 -0.04 1.64 1.77 1t6wA16 LEU 68 HB3 0.05 -0.04 -0.25 -0.04 1.64 1.36 1t6wA16 LEU 68 HG -0.04 0.07 -0.14 -0.04 1.64 1.49 1t6wA16 LEU 68 HD13 0.14 -0.03 -0.21 -0.04 0.93 0.80 1t6wA16 LEU 68 HD23 0.04 -0.03 -0.24 -0.04 0.89 0.62 1t6wA16 THR 69 H 0.05 0.21 0.15 -0.55 8.28 8.13 1t6wA16 THR 69 HA 0.02 0.19 0.71 -0.75 4.39 4.56 1t6wA16 THR 69 HB 0.03 -0.12 0.08 -0.04 4.32 4.26 1t6wA16 THR 69 HG23 -0.02 0.07 -0.18 -0.04 1.22 1.05 1t6wA16 ARG 70 H 0.03 0.21 0.13 -0.55 8.46 8.28 1t6wA16 ARG 70 HA 0.04 0.11 0.39 -0.75 4.34 4.13 1t6wA16 ARG 70 HB2 0.03 -0.05 0.16 -0.04 1.90 1.99 1t6wA16 ARG 70 HB3 0.02 0.08 0.05 -0.04 1.80 1.92 1t6wA16 ARG 70 HG2 0.02 -0.04 0.13 -0.04 1.67 1.74 1t6wA16 ARG 70 HG3 0.02 0.05 0.06 -0.04 1.67 1.76 1t6wA16 ARG 70 HD2 0.03 0.03 0.06 -0.04 3.22 3.30 1t6wA16 ARG 70 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 1t6wA16 ASP 71 H 0.04 0.08 -0.09 -0.55 8.40 7.88 1t6wA16 ASP 71 HA 0.03 0.12 0.33 -0.75 4.63 4.35 1t6wA16 ASP 71 HB2 0.04 -0.01 0.07 -0.04 2.71 2.77 1t6wA16 ASP 71 HB3 0.08 -0.03 -0.06 -0.04 2.70 2.65 1t6wA16 ASP 72 H 0.09 0.11 -0.85 -0.55 8.40 7.20 1t6wA16 ASP 72 HA 0.25 0.06 0.32 -0.75 4.63 4.50 1t6wA16 ASP 72 HB2 0.12 0.13 0.02 -0.04 2.71 2.94 1t6wA16 ASP 72 HB3 0.22 -0.02 -0.02 -0.04 2.70 2.85 1t6wA16 SER 73 H 0.06 0.63 -0.30 -0.55 8.46 8.30 1t6wA16 SER 73 HA 0.05 0.15 0.63 -0.75 4.49 4.56 1t6wA16 SER 73 HB2 0.00 -0.18 0.20 -0.04 3.95 3.93 1t6wA16 SER 73 HB3 0.03 -0.03 0.20 -0.04 3.93 4.09 1t6wA16 GLY 74 H 0.04 0.56 0.39 -0.55 8.43 8.87 1t6wA16 GLY 74 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.77 1t6wA16 GLY 74 HA3 -0.07 0.11 0.57 -0.51 4.01 4.11 1t6wA16 THR 75 H -0.10 0.17 0.18 -0.55 8.28 7.98 1t6wA16 THR 75 HA 0.06 0.27 1.29 -0.75 4.39 5.26 1t6wA16 THR 75 HB -0.04 -0.09 0.14 -0.04 4.32 4.29 1t6wA16 THR 75 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 1t6wA16 TYR 76 H 0.26 0.56 0.27 -0.55 8.29 8.84 1t6wA16 TYR 76 HA 0.06 0.20 0.94 -0.75 4.56 5.01 1t6wA16 TYR 76 HB2 0.18 -0.07 0.03 -0.04 3.06 3.16 1t6wA16 TYR 76 HB3 0.33 0.02 -0.10 -0.04 2.98 3.18 1t6wA16 TYR 76 HD2 0.13 -0.02 -0.21 -0.04 7.15 7.02 1t6wA16 TYR 76 HE2 -0.03 0.10 -0.13 -0.04 6.85 6.75 1t6wA16 ASN 77 H 0.05 0.76 0.38 -0.55 8.53 9.17 1t6wA16 ASN 77 HA -0.08 0.28 1.25 -0.75 4.76 5.45 1t6wA16 ASN 77 HB2 -0.04 -0.00 0.12 -0.04 2.88 2.91 1t6wA16 ASN 77 HB3 -0.08 -0.05 -0.01 -0.04 2.79 2.62 1t6wA16 ASN 77 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.87 1t6wA16 ASN 77 HD22 -0.04 -0.01 -0.07 -0.04 7.74 7.58 1t6wA16 VAL 78 H -0.27 0.73 0.37 -0.55 8.24 8.51 1t6wA16 VAL 78 HA -0.54 0.41 1.20 -0.75 4.13 4.44 1t6wA16 VAL 78 HB -0.63 -0.07 0.06 -0.04 2.12 1.45 1t6wA16 VAL 78 HG13 -1.44 0.06 -0.04 -0.04 0.97 -0.49 1t6wA16 VAL 78 HG23 -0.88 -0.02 -0.13 -0.04 0.95 -0.11 1t6wA16 THR 79 H -0.31 0.53 0.34 -0.55 8.28 8.29 1t6wA16 THR 79 HA -0.34 0.20 1.11 -0.75 4.39 4.59 1t6wA16 THR 79 HB -0.13 -0.02 0.17 -0.04 4.32 4.29 1t6wA16 THR 79 HG23 -0.19 0.01 -0.02 -0.04 1.22 0.97 1t6wA16 VAL 80 H -0.40 0.82 0.33 -0.55 8.24 8.44 1t6wA16 VAL 80 HA -0.20 0.18 0.91 -0.75 4.13 4.26 1t6wA16 VAL 80 HB -0.25 -0.10 0.34 -0.04 2.12 2.08 1t6wA16 VAL 80 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.86 1t6wA16 VAL 80 HG23 -0.77 -0.01 -0.04 -0.04 0.95 0.08 1t6wA16 TYR 81 H 0.09 0.65 0.45 -0.55 8.29 8.94 1t6wA16 TYR 81 HA -0.00 0.19 1.18 -0.75 4.56 5.17 1t6wA16 TYR 81 HB2 0.01 -0.10 0.20 -0.04 3.06 3.13 1t6wA16 TYR 81 HB3 0.00 0.07 0.08 -0.04 2.98 3.09 1t6wA16 TYR 81 HD2 -0.01 0.16 -0.19 -0.04 7.15 7.06 1t6wA16 TYR 81 HE2 -0.03 -0.03 -0.09 -0.04 6.85 6.66 1t6wA16 SER 82 H 0.15 0.52 0.16 -0.55 8.46 8.75 1t6wA16 SER 82 HA 0.09 0.31 0.79 -0.75 4.49 4.94 1t6wA16 SER 82 HB2 0.06 -0.21 0.06 -0.04 3.95 3.81 1t6wA16 SER 82 HB3 0.06 0.12 0.08 -0.04 3.93 4.14 1t6wA16 THR 83 H 0.06 0.42 0.25 -0.55 8.28 8.46 1t6wA16 THR 83 HA 0.05 0.10 0.41 -0.75 4.39 4.20 1t6wA16 THR 83 HB 0.03 0.01 0.08 -0.04 4.32 4.40 1t6wA16 THR 83 HG23 0.05 0.04 -0.01 -0.04 1.22 1.26 1t6wA16 ASN 84 H 0.04 -0.01 -0.47 -0.55 8.53 7.55 1t6wA16 ASN 84 HA 0.02 0.23 0.67 -0.75 4.76 4.93 1t6wA16 ASN 84 HB2 0.03 -0.06 0.04 -0.04 2.88 2.84 1t6wA16 ASN 84 HB3 0.02 0.06 0.15 -0.04 2.79 2.98 1t6wA16 ASN 84 HD21 0.03 -0.10 0.01 -0.04 7.03 6.93 1t6wA16 ASN 84 HD22 0.02 0.05 -0.03 -0.04 7.74 7.74 1t6wA16 GLY 85 H 0.03 0.35 -0.58 -0.55 8.43 7.69 1t6wA16 GLY 85 HA2 -0.01 0.05 0.28 -0.51 4.01 3.83 1t6wA16 GLY 85 HA3 -0.02 0.04 0.34 -0.51 4.01 3.87 1t6wA16 THR 86 H 0.08 -0.12 -0.52 -0.55 8.28 7.17 1t6wA16 THR 86 HA 0.09 0.25 0.77 -0.75 4.39 4.75 1t6wA16 THR 86 HB 0.05 0.04 -0.08 -0.04 4.32 4.29 1t6wA16 THR 86 HG23 0.03 0.04 0.06 -0.04 1.22 1.31 1t6wA16 ARG 87 H 0.06 0.18 0.14 -0.55 8.46 8.29 1t6wA16 ARG 87 HA -0.12 0.19 0.89 -0.75 4.34 4.54 1t6wA16 ARG 87 HB2 0.03 -0.01 0.05 -0.04 1.90 1.93 1t6wA16 ARG 87 HB3 -0.04 0.02 0.05 -0.04 1.80 1.79 1t6wA16 ARG 87 HG2 -0.22 0.00 -0.19 -0.04 1.67 1.22 1t6wA16 ARG 87 HG3 -0.41 0.02 -0.08 -0.04 1.67 1.15 1t6wA16 ARG 87 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.09 1t6wA16 ARG 87 HD3 -0.08 0.01 -0.08 -0.04 3.22 3.02 1t6wA16 ILE 88 H -0.16 0.84 0.39 -0.55 8.25 8.78 1t6wA16 ILE 88 HA -0.02 0.15 0.83 -0.75 4.18 4.39 1t6wA16 ILE 88 HB -0.02 -0.02 -0.02 -0.04 1.89 1.79 1t6wA16 ILE 88 HG12 0.03 0.02 -0.18 -0.04 1.49 1.31 1t6wA16 ILE 88 HG13 0.03 -0.09 -0.30 -0.04 1.21 0.81 1t6wA16 ILE 88 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 1t6wA16 ILE 88 HD13 0.08 0.02 -0.31 -0.04 0.88 0.62 1t6wA16 LEU 89 H -0.16 0.25 0.25 -0.55 8.37 8.18 1t6wA16 LEU 89 HA -0.09 0.19 0.86 -0.75 4.35 4.56 1t6wA16 LEU 89 HB2 -0.01 0.10 -0.08 -0.04 1.64 1.62 1t6wA16 LEU 89 HB3 -0.10 -0.12 0.08 -0.04 1.64 1.46 1t6wA16 LEU 89 HG -0.09 -0.01 -0.14 -0.04 1.64 1.36 1t6wA16 LEU 89 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.85 1t6wA16 LEU 89 HD23 -0.26 -0.04 -0.27 -0.04 0.89 0.27 1t6wA16 ASN 90 H -0.12 0.25 0.10 -0.55 8.53 8.22 1t6wA16 ASN 90 HA -0.23 0.40 1.22 -0.75 4.76 5.39 1t6wA16 ASN 90 HB2 -0.17 -0.05 -0.01 -0.04 2.88 2.61 1t6wA16 ASN 90 HB3 -0.11 -0.01 0.17 -0.04 2.79 2.80 1t6wA16 ASN 90 HD21 -0.20 0.19 0.12 -0.04 7.03 7.10 1t6wA16 ASN 90 HD22 -0.12 -0.07 -0.14 -0.04 7.74 7.37 1t6wA16 LYS 91 H -0.24 0.51 0.33 -0.55 8.42 8.46 1t6wA16 LYS 91 HA -0.09 0.23 1.01 -0.75 4.32 4.71 1t6wA16 LYS 91 HB2 -0.21 -0.06 0.04 -0.04 1.87 1.61 1t6wA16 LYS 91 HB3 -0.09 0.00 0.06 -0.04 1.79 1.72 1t6wA16 LYS 91 HG2 -0.12 -0.13 -0.46 -0.04 1.46 0.70 1t6wA16 LYS 91 HG3 -0.10 0.07 -0.11 -0.04 1.46 1.28 1t6wA16 LYS 91 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.61 1t6wA16 LYS 91 HD3 -0.05 0.01 0.06 -0.04 1.68 1.65 1t6wA16 LYS 91 HE2 -0.05 -0.10 -0.10 -0.04 2.99 2.70 1t6wA16 LYS 91 HE3 -0.02 0.16 -0.08 -0.04 2.99 3.02 1t6wA16 ALA 92 H -0.06 0.24 0.18 -0.55 8.40 8.23 1t6wA16 ALA 92 HA -0.04 0.34 1.09 -0.75 4.34 4.98 1t6wA16 ALA 92 HB3 -0.03 -0.01 -0.01 -0.04 1.41 1.31 1t6wA16 LEU 93 H 0.06 0.78 0.38 -0.55 8.37 9.05 1t6wA16 LEU 93 HA 0.02 0.09 1.11 -0.75 4.35 4.82 1t6wA16 LEU 93 HB2 0.12 -0.05 -0.03 -0.04 1.64 1.64 1t6wA16 LEU 93 HB3 0.05 -0.01 0.00 -0.04 1.64 1.64 1t6wA16 LEU 93 HG 0.02 0.05 -0.24 -0.04 1.64 1.43 1t6wA16 LEU 93 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.67 1t6wA16 LEU 93 HD23 0.07 0.01 -0.09 -0.04 0.89 0.84 1t6wA16 ASP 94 H 0.01 0.45 0.18 -0.55 8.40 8.50 1t6wA16 ASP 94 HA 0.04 0.25 1.25 -0.75 4.63 5.42 1t6wA16 ASP 94 HB2 -0.07 -0.03 0.31 -0.04 2.71 2.88 1t6wA16 ASP 94 HB3 -0.08 0.00 0.08 -0.04 2.70 2.66 1t6wA16 LEU 95 H 0.04 0.87 0.43 -0.55 8.37 9.17 1t6wA16 LEU 95 HA -0.14 0.23 1.11 -0.75 4.35 4.80 1t6wA16 LEU 95 HB2 0.02 -0.06 -0.18 -0.04 1.64 1.37 1t6wA16 LEU 95 HB3 0.18 0.10 0.07 -0.04 1.64 1.96 1t6wA16 LEU 95 HG -0.03 0.04 -0.16 -0.04 1.64 1.45 1t6wA16 LEU 95 HD13 -0.08 -0.02 -0.22 -0.04 0.93 0.57 1t6wA16 LEU 95 HD23 0.06 0.03 -0.51 -0.04 0.89 0.42 1t6wA16 ARG 96 H -0.32 0.79 0.43 -0.55 8.46 8.81 1t6wA16 ARG 96 HA -0.14 0.13 0.99 -0.75 4.34 4.57 1t6wA16 ARG 96 HB2 -0.28 -0.06 0.02 -0.04 1.90 1.54 1t6wA16 ARG 96 HB3 -0.38 0.02 0.05 -0.04 1.80 1.45 1t6wA16 ARG 96 HG2 -1.29 0.30 0.15 -0.04 1.67 0.79 1t6wA16 ARG 96 HG3 -3.13 -0.02 -0.03 -0.04 1.67 -1.55 1t6wA16 ARG 96 HD2 -0.46 -0.11 -0.47 -0.04 3.22 2.14 1t6wA16 ARG 96 HD3 -0.76 -0.00 -0.12 -0.04 3.22 2.30 1t6wA16 ILE 97 H 0.01 0.19 0.09 -0.55 8.25 7.99 1t6wA16 ILE 97 HA 0.08 0.16 0.65 -0.75 4.18 4.32 1t6wA16 ILE 97 HB 0.05 -0.02 0.05 -0.04 1.89 1.93 1t6wA16 ILE 97 HG12 0.05 -0.05 -0.22 -0.04 1.49 1.22 1t6wA16 ILE 97 HG13 0.06 0.22 -0.13 -0.04 1.21 1.32 1t6wA16 ILE 97 HG23 0.06 -0.02 -0.42 -0.04 0.93 0.52 1t6wA16 ILE 97 HD13 0.08 0.00 -0.43 -0.04 0.88 0.49 1t6wA16 LEU 98 H 0.14 0.86 0.29 -0.55 8.37 9.11 1t6wA16 LEU 98 HA 0.12 0.01 0.54 -0.75 4.35 4.27 1t6wA16 LEU 98 HB2 0.14 0.32 0.26 -0.04 1.64 2.32 1t6wA16 LEU 98 HB3 0.08 -0.05 0.01 -0.04 1.64 1.64 1t6wA16 LEU 98 HG 0.35 -0.02 -0.02 -0.04 1.64 1.90 1t6wA16 LEU 98 HD13 0.10 0.00 -0.03 -0.04 0.93 0.95 1t6wA16 LEU 98 HD23 0.13 -0.01 0.01 -0.04 0.89 0.97 1t6wA16 GLU 99 H 0.07 0.17 0.15 -0.55 8.60 8.44 1t6wA16 GLU 99 HA 0.04 0.07 0.21 -0.75 4.29 3.86 1t6wA16 GLU 99 HB2 0.04 0.01 0.11 -0.04 2.09 2.21 1t6wA16 GLU 99 HB3 0.03 0.03 0.08 -0.04 1.99 2.09 1t6wA16 GLU 99 HG2 0.04 0.05 0.05 -0.04 2.34 2.44 1t6wA16 GLU 99 HG3 0.04 0.01 0.07 -0.04 2.34 2.42