============================================================================= 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. TYR 15 0.840 11.755 17.448 10.615 -99.200 -91.000 TYR 31 0.840 4.996 17.414 9.291 -99.200 -91.000 PHE 41 1.000 4.211 24.324 23.046 -99.200 -91.000 HIS 47 0.900 -5.573 23.888 10.688 -99.200 -91.000 PHE 55 1.000 6.785 25.986 9.549 -99.200 -91.000 TYR 56 0.840 8.661 21.837 7.240 -99.200 -91.000 HIS 75 0.900 9.756 1.354 24.795 -99.200 -91.000 PHE 83 1.000 16.263 20.977 15.175 -99.200 -91.000 TRP 89 1.040 17.090 38.065 12.180 -99.200 -91.000 TRP6 89 1.020 18.294 39.413 13.702 -99.200 -91.000 PHE 104 1.000 7.607 10.318 14.021 -99.200 -91.000 HIS 107 0.900 -1.952 4.957 9.057 -99.200 -91.000 TYR 116 0.840 8.537 22.706 23.529 -99.200 -91.000 TRP 117 1.040 12.117 28.004 17.466 -99.200 -91.000 TRP6 117 1.020 12.200 30.260 16.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w00A1 ASN 2 HA 0.06 0.07 0.03 -0.75 4.76 4.17 1w00A1 ASN 2 HB2 0.02 -0.10 0.03 -0.04 2.88 2.79 1w00A1 ASN 2 HB3 0.03 -0.03 -0.40 -0.04 2.79 2.35 1w00A1 ASN 2 HD21 0.02 -0.10 0.05 -0.04 7.03 6.95 1w00A1 ASN 2 HD22 0.02 -0.07 0.10 -0.04 7.74 7.74 1w00A1 LEU 3 H 0.01 0.18 -0.20 -0.55 8.37 7.81 1w00A1 LEU 3 HA -0.01 0.15 0.74 -0.75 4.35 4.48 1w00A1 PRO 4 HA -0.05 -0.03 0.40 -0.51 4.44 4.26 1w00A1 PRO 4 HB2 -0.14 0.01 -0.09 -0.04 2.28 2.02 1w00A1 PRO 4 HB3 -0.17 -0.01 -0.04 -0.04 2.02 1.76 1w00A1 PRO 4 HG2 -0.08 0.03 0.01 -0.04 2.03 1.95 1w00A1 PRO 4 HG3 -0.06 0.04 0.03 -0.04 2.03 2.01 1w00A1 PRO 4 HD2 0.04 0.12 -0.01 -0.04 3.68 3.78 1w00A1 PRO 4 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 1w00A1 THR 5 H -0.03 0.03 0.18 -0.55 8.28 7.91 1w00A1 THR 5 HA 0.03 0.25 0.52 -0.75 4.39 4.44 1w00A1 THR 5 HB 0.04 -0.04 0.19 -0.04 4.32 4.47 1w00A1 THR 5 HG23 0.00 0.05 0.09 -0.04 1.22 1.33 1w00A1 ALA 6 H 0.05 0.19 0.17 -0.55 8.40 8.27 1w00A1 ALA 6 HA -0.07 0.19 0.40 -0.75 4.34 4.11 1w00A1 ALA 6 HB3 -0.14 0.02 0.02 -0.04 1.41 1.27 1w00A1 GLN 7 H -0.01 0.11 -0.12 -0.55 8.47 7.90 1w00A1 GLN 7 HA -0.03 0.11 0.40 -0.75 4.36 4.08 1w00A1 GLN 7 HB2 -0.02 -0.02 0.04 -0.04 2.15 2.10 1w00A1 GLN 7 HB3 -0.02 0.06 0.00 -0.04 2.02 2.02 1w00A1 GLN 7 HG2 -0.01 0.06 0.03 -0.04 2.40 2.44 1w00A1 GLN 7 HG3 0.00 -0.06 0.05 -0.04 2.39 2.34 1w00A1 GLN 7 HE21 0.00 0.03 0.01 -0.04 6.97 6.98 1w00A1 GLN 7 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1w00A1 GLU 8 H -0.05 0.08 -0.38 -0.55 8.60 7.70 1w00A1 GLU 8 HA -0.08 0.09 0.49 -0.75 4.29 4.03 1w00A1 GLU 8 HB2 -0.10 0.06 0.07 -0.04 2.09 2.07 1w00A1 GLU 8 HB3 -0.11 0.07 0.05 -0.04 1.99 1.96 1w00A1 GLU 8 HG2 -0.05 0.06 0.00 -0.04 2.34 2.31 1w00A1 GLU 8 HG3 -0.04 -0.11 0.06 -0.04 2.34 2.21 1w00A1 VAL 9 H -0.12 0.54 -0.28 -0.55 8.24 7.84 1w00A1 VAL 9 HA -0.45 0.04 0.30 -0.75 4.13 3.26 1w00A1 VAL 9 HB -0.07 0.18 0.13 -0.04 2.12 2.31 1w00A1 VAL 9 HG13 0.04 0.01 -0.36 -0.04 0.97 0.62 1w00A1 VAL 9 HG23 -0.09 0.05 -0.27 -0.04 0.95 0.60 1w00A1 GLN 10 H -0.07 0.52 -0.12 -0.55 8.47 8.26 1w00A1 GLN 10 HA -0.02 -0.00 0.31 -0.75 4.36 3.89 1w00A1 GLN 10 HB2 -0.03 0.10 0.09 -0.04 2.15 2.27 1w00A1 GLN 10 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.98 1w00A1 GLN 10 HG2 -0.03 -0.05 -0.04 -0.04 2.40 2.25 1w00A1 GLN 10 HG3 -0.04 0.33 0.08 -0.04 2.39 2.72 1w00A1 GLN 10 HE21 -0.01 -0.02 0.04 -0.04 6.97 6.93 1w00A1 GLN 10 HE22 -0.01 0.21 0.07 -0.04 7.69 7.91 1w00A1 GLY 11 H -0.07 0.40 -0.34 -0.55 8.43 7.87 1w00A1 GLY 11 HA2 -0.03 0.02 0.42 -0.51 4.01 3.90 1w00A1 GLY 11 HA3 -0.06 0.06 0.30 -0.51 4.01 3.81 1w00A1 LEU 12 H -0.17 0.67 -0.07 -0.55 8.37 8.25 1w00A1 LEU 12 HA -0.06 0.02 0.41 -0.75 4.35 3.97 1w00A1 LEU 12 HB2 -0.62 0.05 0.14 -0.04 1.64 1.16 1w00A1 LEU 12 HB3 -0.25 -0.02 -0.02 -0.04 1.64 1.31 1w00A1 LEU 12 HG -0.24 0.05 0.08 -0.04 1.64 1.49 1w00A1 LEU 12 HD13 -0.63 -0.02 -0.06 -0.04 0.93 0.18 1w00A1 LEU 12 HD23 -0.07 0.00 0.05 -0.04 0.89 0.83 1w00A1 MET 13 H -0.03 0.68 -0.17 -0.55 8.47 8.41 1w00A1 MET 13 HA 0.14 0.04 0.45 -0.75 4.52 4.40 1w00A1 MET 13 HB2 0.04 0.07 0.01 -0.04 2.15 2.23 1w00A1 MET 13 HB3 0.05 -0.04 -0.08 -0.04 2.03 1.93 1w00A1 MET 13 HG2 0.24 -0.03 -0.12 -0.04 2.63 2.68 1w00A1 MET 13 HG3 0.21 0.12 -0.07 -0.04 2.56 2.77 1w00A1 MET 13 HE3 0.03 0.04 -0.28 -0.04 2.10 1.84 1w00A1 ALA 14 H 0.01 0.56 -0.16 -0.55 8.40 8.25 1w00A1 ALA 14 HA 0.02 0.01 0.45 -0.75 4.34 4.07 1w00A1 ALA 14 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 1w00A1 ARG 15 H 0.02 0.56 -0.21 -0.55 8.46 8.27 1w00A1 ARG 15 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 1w00A1 ARG 15 HB2 -0.01 -0.00 0.11 -0.04 1.90 1.96 1w00A1 ARG 15 HB3 0.02 0.19 0.20 -0.04 1.80 2.17 1w00A1 ARG 15 HG2 0.01 0.00 -0.31 -0.04 1.67 1.33 1w00A1 ARG 15 HG3 -0.01 -0.07 -0.02 -0.04 1.67 1.53 1w00A1 ARG 15 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1w00A1 ARG 15 HD3 0.01 0.05 -0.00 -0.04 3.22 3.23 1w00A1 TYR 16 H 0.14 0.51 -0.18 -0.55 8.29 8.21 1w00A1 TYR 16 HA -0.05 -0.01 0.34 -0.75 4.56 4.09 1w00A1 TYR 16 HB2 -0.01 0.04 0.09 -0.04 3.06 3.14 1w00A1 TYR 16 HB3 -0.03 0.16 0.13 -0.04 2.98 3.20 1w00A1 TYR 16 HD2 -0.12 0.04 -0.16 -0.04 7.15 6.87 1w00A1 TYR 16 HE2 0.03 0.00 -0.15 -0.04 6.85 6.69 1w00A1 ILE 17 H 0.07 0.43 -0.33 -0.55 8.25 7.87 1w00A1 ILE 17 HA -0.20 0.01 0.32 -0.75 4.18 3.56 1w00A1 ILE 17 HB -0.03 0.15 0.11 -0.04 1.89 2.08 1w00A1 ILE 17 HG12 0.02 0.22 0.04 -0.04 1.49 1.72 1w00A1 ILE 17 HG13 -0.06 -0.05 -0.06 -0.04 1.21 1.00 1w00A1 ILE 17 HG23 -0.06 -0.02 -0.25 -0.04 0.93 0.56 1w00A1 ILE 17 HD13 -0.53 -0.02 -0.17 -0.04 0.88 0.13 1w00A1 GLU 18 H -0.05 0.46 -0.16 -0.55 8.60 8.31 1w00A1 GLU 18 HA -0.05 0.05 0.45 -0.75 4.29 3.98 1w00A1 GLU 18 HB2 -0.04 0.15 0.20 -0.04 2.09 2.36 1w00A1 GLU 18 HB3 -0.03 -0.07 0.04 -0.04 1.99 1.89 1w00A1 GLU 18 HG2 -0.02 -0.05 0.06 -0.04 2.34 2.29 1w00A1 GLU 18 HG3 -0.02 0.32 0.13 -0.04 2.34 2.73 1w00A1 LEU 19 H -0.12 0.60 -0.12 -0.55 8.37 8.17 1w00A1 LEU 19 HA -0.09 -0.02 0.44 -0.75 4.35 3.93 1w00A1 LEU 19 HB2 -0.23 0.16 0.08 -0.04 1.64 1.61 1w00A1 LEU 19 HB3 -0.15 -0.05 -0.02 -0.04 1.64 1.38 1w00A1 LEU 19 HG -0.07 0.17 -0.04 -0.04 1.64 1.67 1w00A1 LEU 19 HD13 -0.05 -0.04 -0.25 -0.04 0.93 0.56 1w00A1 LEU 19 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.73 1w00A1 VAL 20 H -0.30 0.52 -0.18 -0.55 8.24 7.73 1w00A1 VAL 20 HA -0.18 -0.02 0.36 -0.75 4.13 3.54 1w00A1 VAL 20 HB -0.23 0.12 0.10 -0.04 2.12 2.08 1w00A1 VAL 20 HG13 -0.02 -0.00 -0.23 -0.04 0.97 0.68 1w00A1 VAL 20 HG23 -0.58 0.03 -0.04 -0.04 0.95 0.32 1w00A1 ASP 21 H -0.10 0.54 -0.19 -0.55 8.40 8.10 1w00A1 ASP 21 HA -0.03 -0.00 0.44 -0.75 4.63 4.29 1w00A1 ASP 21 HB2 -0.03 0.18 0.26 -0.04 2.71 3.07 1w00A1 ASP 21 HB3 -0.04 0.07 0.22 -0.04 2.70 2.91 1w00A1 VAL 22 H -0.06 0.30 -0.21 -0.55 8.24 7.72 1w00A1 VAL 22 HA -0.03 0.11 0.67 -0.75 4.13 4.13 1w00A1 VAL 22 HB -0.03 -0.07 0.08 -0.04 2.12 2.07 1w00A1 VAL 22 HG13 -0.03 0.09 0.04 -0.04 0.97 1.03 1w00A1 VAL 22 HG23 -0.05 -0.03 -0.00 -0.04 0.95 0.83 1w00A1 GLY 23 H -0.06 0.34 -0.27 -0.55 8.43 7.90 1w00A1 GLY 23 HA2 -0.04 0.06 0.28 -0.51 4.01 3.80 1w00A1 GLY 23 HA3 -0.03 0.15 0.56 -0.51 4.01 4.19 1w00A1 ASP 24 H -0.07 0.38 -0.01 -0.55 8.40 8.15 1w00A1 ASP 24 HA -0.03 0.13 0.68 -0.75 4.63 4.65 1w00A1 ASP 24 HB2 -0.04 0.12 0.04 -0.04 2.71 2.79 1w00A1 ASP 24 HB3 -0.06 -0.05 0.18 -0.04 2.70 2.74 1w00A1 ILE 25 H -0.02 0.39 0.11 -0.55 8.25 8.18 1w00A1 ILE 25 HA -0.09 0.11 0.32 -0.75 4.18 3.77 1w00A1 ILE 25 HB 0.01 -0.03 0.09 -0.04 1.89 1.91 1w00A1 ILE 25 HG12 0.04 0.02 -0.15 -0.04 1.49 1.37 1w00A1 ILE 25 HG13 -0.00 0.19 -0.05 -0.04 1.21 1.30 1w00A1 ILE 25 HG23 0.07 -0.00 -0.14 -0.04 0.93 0.81 1w00A1 ILE 25 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.78 1w00A1 GLU 26 H -0.01 0.14 -0.07 -0.55 8.60 8.12 1w00A1 GLU 26 HA 0.02 0.09 0.36 -0.75 4.29 4.00 1w00A1 GLU 26 HB2 -0.00 -0.00 0.01 -0.04 2.09 2.06 1w00A1 GLU 26 HB3 0.01 0.04 0.01 -0.04 1.99 2.00 1w00A1 GLU 26 HG2 0.00 -0.02 0.08 -0.04 2.34 2.36 1w00A1 GLU 26 HG3 0.01 0.05 0.02 -0.04 2.34 2.37 1w00A1 ALA 27 H -0.03 0.07 -0.34 -0.55 8.40 7.56 1w00A1 ALA 27 HA -0.00 0.07 0.37 -0.75 4.34 4.02 1w00A1 ALA 27 HB3 -0.03 0.04 0.02 -0.04 1.41 1.39 1w00A1 ILE 28 H -0.09 0.42 -0.25 -0.55 8.25 7.78 1w00A1 ILE 28 HA -0.08 0.03 0.37 -0.75 4.18 3.75 1w00A1 ILE 28 HB -0.31 0.07 0.12 -0.04 1.89 1.72 1w00A1 ILE 28 HG12 -0.34 -0.05 -0.09 -0.04 1.49 0.97 1w00A1 ILE 28 HG13 -0.19 0.30 -0.02 -0.04 1.21 1.25 1w00A1 ILE 28 HG23 -0.60 -0.01 -0.19 -0.04 0.93 0.09 1w00A1 ILE 28 HD13 -0.35 -0.01 -0.30 -0.04 0.88 0.17 1w00A1 VAL 29 H -0.01 0.66 -0.07 -0.55 8.24 8.27 1w00A1 VAL 29 HA 0.25 -0.00 0.28 -0.75 4.13 3.91 1w00A1 VAL 29 HB 0.06 0.09 0.07 -0.04 2.12 2.30 1w00A1 VAL 29 HG13 0.09 -0.02 -0.12 -0.04 0.97 0.87 1w00A1 VAL 29 HG23 0.10 0.05 -0.03 -0.04 0.95 1.04 1w00A1 GLN 30 H 0.06 0.38 -0.42 -0.55 8.47 7.94 1w00A1 GLN 30 HA 0.08 -0.00 0.37 -0.75 4.36 4.05 1w00A1 GLN 30 HB2 0.03 0.15 0.12 -0.04 2.15 2.40 1w00A1 GLN 30 HB3 0.04 -0.05 -0.00 -0.04 2.02 1.97 1w00A1 GLN 30 HG2 0.03 -0.06 0.02 -0.04 2.40 2.36 1w00A1 GLN 30 HG3 0.03 0.09 0.02 -0.04 2.39 2.49 1w00A1 GLN 30 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.86 1w00A1 GLN 30 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.60 1w00A1 MET 31 H 0.09 0.47 -0.43 -0.55 8.47 8.05 1w00A1 MET 31 HA 0.05 0.04 0.46 -0.75 4.52 4.32 1w00A1 MET 31 HB2 -0.01 0.23 0.13 -0.04 2.15 2.46 1w00A1 MET 31 HB3 -0.01 -0.14 0.08 -0.04 2.03 1.92 1w00A1 MET 31 HG2 0.04 -0.05 0.03 -0.04 2.63 2.61 1w00A1 MET 31 HG3 0.03 0.22 0.09 -0.04 2.56 2.85 1w00A1 MET 31 HE3 0.13 -0.01 0.04 -0.04 2.10 2.22 1w00A1 TYR 32 H 0.27 0.42 -0.33 -0.55 8.29 8.10 1w00A1 TYR 32 HA 0.05 -0.03 0.72 -0.75 4.56 4.53 1w00A1 TYR 32 HB2 0.07 0.15 0.07 -0.04 3.06 3.31 1w00A1 TYR 32 HB3 0.05 0.06 0.02 -0.04 2.98 3.07 1w00A1 TYR 32 HD2 0.07 0.10 -0.08 -0.04 7.15 7.20 1w00A1 TYR 32 HE2 0.16 -0.01 -0.20 -0.04 6.85 6.76 1w00A1 ALA 33 H 0.18 0.56 0.22 -0.55 8.40 8.81 1w00A1 ALA 33 HA 0.09 0.15 0.64 -0.75 4.34 4.47 1w00A1 ALA 33 HB3 0.10 -0.02 -0.01 -0.04 1.41 1.44 1w00A1 ASP 34 H 0.05 0.15 0.15 -0.55 8.40 8.20 1w00A1 ASP 34 HA 0.05 0.07 0.38 -0.75 4.63 4.38 1w00A1 ASP 34 HB2 0.03 -0.02 0.12 -0.04 2.71 2.80 1w00A1 ASP 34 HB3 0.03 0.01 0.06 -0.04 2.70 2.76 1w00A1 ASP 35 H 0.06 0.03 -0.20 -0.55 8.40 7.74 1w00A1 ASP 35 HA 0.05 0.16 0.79 -0.75 4.63 4.87 1w00A1 ASP 35 HB2 0.03 0.05 0.15 -0.04 2.71 2.89 1w00A1 ASP 35 HB3 0.03 -0.02 0.04 -0.04 2.70 2.71 1w00A1 ALA 36 H 0.09 0.34 -0.42 -0.55 8.40 7.86 1w00A1 ALA 36 HA 0.08 0.34 0.54 -0.75 4.34 4.55 1w00A1 ALA 36 HB3 0.23 -0.03 0.07 -0.04 1.41 1.64 1w00A1 THR 37 H 0.06 0.36 0.34 -0.55 8.28 8.50 1w00A1 THR 37 HA 0.01 0.41 1.03 -0.75 4.39 5.08 1w00A1 THR 37 HB 0.00 -0.04 0.01 -0.04 4.32 4.25 1w00A1 THR 37 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 1w00A1 VAL 38 H -0.10 0.57 0.37 -0.55 8.24 8.52 1w00A1 VAL 38 HA -0.04 0.20 1.02 -0.75 4.13 4.56 1w00A1 VAL 38 HB -0.40 -0.01 0.13 -0.04 2.12 1.80 1w00A1 VAL 38 HG13 -0.60 -0.01 -0.19 -0.04 0.97 0.13 1w00A1 VAL 38 HG23 -0.23 -0.00 -0.20 -0.04 0.95 0.48 1w00A1 GLU 39 H -0.02 0.65 0.23 -0.55 8.60 8.92 1w00A1 GLU 39 HA -0.11 0.27 0.72 -0.75 4.29 4.42 1w00A1 GLU 39 HB2 0.11 -0.07 0.28 -0.04 2.09 2.36 1w00A1 GLU 39 HB3 -0.06 -0.03 0.07 -0.04 1.99 1.92 1w00A1 GLU 39 HG2 -0.07 0.13 -0.09 -0.04 2.34 2.27 1w00A1 GLU 39 HG3 -0.00 -0.08 -0.32 -0.04 2.34 1.90 1w00A1 ASP 40 H -0.11 0.35 -0.17 -0.55 8.40 7.93 1w00A1 ASP 40 HA 0.12 0.04 0.73 -0.75 4.63 4.77 1w00A1 ASP 40 HB2 0.15 -0.05 -0.29 -0.04 2.71 2.47 1w00A1 ASP 40 HB3 0.08 0.03 -0.02 -0.04 2.70 2.74 1w00A1 PRO 41 HA -0.15 0.19 0.46 -0.51 4.44 4.43 1w00A1 PRO 41 HB2 -0.94 0.17 0.09 -0.04 2.28 1.56 1w00A1 PRO 41 HB3 -2.55 -0.00 0.06 -0.04 2.02 -0.52 1w00A1 PRO 41 HG2 -0.43 -0.02 0.00 -0.04 2.03 1.54 1w00A1 PRO 41 HG3 -0.85 -0.01 0.04 -0.04 2.03 1.18 1w00A1 PRO 41 HD2 -0.05 0.10 0.34 -0.04 3.68 4.03 1w00A1 PRO 41 HD3 0.15 0.09 0.12 -0.04 3.65 3.97 1w00A1 PHE 42 H -0.16 0.63 0.27 -0.55 8.34 8.53 1w00A1 PHE 42 HA -0.26 0.00 0.35 -0.75 4.62 3.96 1w00A1 PHE 42 HB2 -0.70 -0.00 -0.04 -0.04 3.15 2.37 1w00A1 PHE 42 HB3 -0.78 -0.05 0.06 -0.04 3.06 2.25 1w00A1 PHE 42 HD2 -0.27 0.00 -0.06 -0.04 7.28 6.91 1w00A1 PHE 42 HE2 -0.03 -0.00 -0.05 -0.04 7.38 7.26 1w00A1 PHE 42 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.23 1w00A1 GLY 43 H -0.87 0.19 0.14 -0.55 8.43 7.34 1w00A1 GLY 43 HA2 -0.57 -0.05 0.33 -0.51 4.01 3.21 1w00A1 GLY 43 HA3 -0.35 0.17 0.81 -0.51 4.01 4.13 1w00A1 GLN 44 H -0.30 0.41 -0.03 -0.55 8.47 8.00 1w00A1 GLN 44 HA -0.16 0.11 0.69 -0.75 4.36 4.24 1w00A1 GLN 44 HB2 -0.15 0.07 -0.06 -0.04 2.15 1.97 1w00A1 GLN 44 HB3 -0.10 0.03 -0.00 -0.04 2.02 1.90 1w00A1 GLN 44 HG2 -0.23 -0.01 -0.15 -0.04 2.40 1.97 1w00A1 GLN 44 HG3 -0.14 0.00 -0.03 -0.04 2.39 2.19 1w00A1 GLN 44 HE21 -0.10 -0.04 -0.03 -0.04 6.97 6.76 1w00A1 GLN 44 HE22 -0.17 -0.02 -0.07 -0.04 7.69 7.39 1w00A1 PRO 45 HA -0.10 0.05 0.40 -0.51 4.44 4.28 1w00A1 PRO 45 HB2 -0.04 0.09 -0.01 -0.04 2.28 2.28 1w00A1 PRO 45 HB3 -0.06 -0.02 0.12 -0.04 2.02 2.02 1w00A1 PRO 45 HG2 -0.05 0.04 0.04 -0.04 2.03 2.02 1w00A1 PRO 45 HG3 -0.05 0.00 0.07 -0.04 2.03 2.02 1w00A1 PRO 45 HD2 -0.09 0.07 0.20 -0.04 3.68 3.83 1w00A1 PRO 45 HD3 -0.09 0.12 0.20 -0.04 3.65 3.84 1w00A1 PRO 46 HA -0.07 0.22 0.52 -0.51 4.44 4.60 1w00A1 PRO 46 HB2 0.01 -0.03 0.01 -0.04 2.28 2.23 1w00A1 PRO 46 HB3 -0.02 -0.01 0.00 -0.04 2.02 1.95 1w00A1 PRO 46 HG2 -0.04 -0.01 0.05 -0.04 2.03 1.99 1w00A1 PRO 46 HG3 -0.06 0.04 0.04 -0.04 2.03 2.01 1w00A1 PRO 46 HD2 -0.04 0.06 0.19 -0.04 3.68 3.85 1w00A1 PRO 46 HD3 -0.09 0.10 0.19 -0.04 3.65 3.81 1w00A1 ILE 47 H -0.11 0.66 0.44 -0.55 8.25 8.68 1w00A1 ILE 47 HA -0.08 0.13 0.86 -0.75 4.18 4.33 1w00A1 ILE 47 HB -0.29 -0.08 0.19 -0.04 1.89 1.67 1w00A1 ILE 47 HG12 -0.12 -0.01 -0.04 -0.04 1.49 1.29 1w00A1 ILE 47 HG13 -0.18 0.17 -0.02 -0.04 1.21 1.14 1w00A1 ILE 47 HG23 -0.16 -0.00 -0.22 -0.04 0.93 0.50 1w00A1 ILE 47 HD13 -0.36 -0.01 -0.03 -0.04 0.88 0.44 1w00A1 HIS 48 H -0.33 0.23 0.21 -0.55 8.41 7.98 1w00A1 HIS 48 HA -0.06 0.36 0.91 -0.75 4.63 5.08 1w00A1 HIS 48 HB2 -0.02 0.01 0.06 -0.04 3.26 3.28 1w00A1 HIS 48 HB3 -0.04 0.03 -0.12 -0.04 3.20 3.03 1w00A1 HIS 48 HD2 -0.01 -0.03 -0.12 -0.04 6.97 6.76 1w00A1 HIS 48 HE1 -0.03 0.02 0.02 -0.04 7.75 7.72 1w00A1 GLY 49 H 0.05 0.33 0.08 -0.55 8.43 8.34 1w00A1 GLY 49 HA2 0.02 0.06 0.48 -0.51 4.01 4.06 1w00A1 GLY 49 HA3 -0.06 0.13 0.80 -0.51 4.01 4.37 1w00A1 ARG 50 H 0.01 0.22 0.18 -0.55 8.46 8.31 1w00A1 ARG 50 HA -0.00 0.13 0.34 -0.75 4.34 4.06 1w00A1 ARG 50 HB2 0.02 -0.05 0.14 -0.04 1.90 1.96 1w00A1 ARG 50 HB3 0.03 0.05 -0.04 -0.04 1.80 1.80 1w00A1 ARG 50 HG2 0.05 0.11 -0.04 -0.04 1.67 1.75 1w00A1 ARG 50 HG3 0.04 0.01 0.09 -0.04 1.67 1.76 1w00A1 ARG 50 HD2 0.03 -0.05 0.01 -0.04 3.22 3.17 1w00A1 ARG 50 HD3 0.05 0.04 -0.06 -0.04 3.22 3.21 1w00A1 GLU 51 H 0.00 0.11 -0.09 -0.55 8.60 8.08 1w00A1 GLU 51 HA 0.02 0.08 0.38 -0.75 4.29 4.01 1w00A1 GLU 51 HB2 0.00 -0.00 0.10 -0.04 2.09 2.15 1w00A1 GLU 51 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 1w00A1 GLU 51 HG2 0.01 0.01 -0.06 -0.04 2.34 2.25 1w00A1 GLU 51 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1w00A1 GLN 52 H -0.04 0.11 -0.37 -0.55 8.47 7.63 1w00A1 GLN 52 HA -0.02 0.04 0.40 -0.75 4.36 4.03 1w00A1 GLN 52 HB2 -0.12 0.31 -0.00 -0.04 2.15 2.30 1w00A1 GLN 52 HB3 -0.11 -0.03 -0.03 -0.04 2.02 1.81 1w00A1 GLN 52 HG2 -0.21 0.11 0.13 -0.04 2.40 2.39 1w00A1 GLN 52 HG3 -0.08 -0.03 0.04 -0.04 2.39 2.27 1w00A1 GLN 52 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 1w00A1 GLN 52 HE22 -0.04 0.05 -0.04 -0.04 7.69 7.62 1w00A1 ILE 53 H -0.04 0.58 -0.14 -0.55 8.25 8.10 1w00A1 ILE 53 HA -0.04 0.05 0.36 -0.75 4.18 3.79 1w00A1 ILE 53 HB -0.06 0.03 0.02 -0.04 1.89 1.84 1w00A1 ILE 53 HG12 -0.23 -0.02 -0.21 -0.04 1.49 0.99 1w00A1 ILE 53 HG13 -0.12 0.17 -0.29 -0.04 1.21 0.94 1w00A1 ILE 53 HG23 -0.23 -0.01 -0.16 -0.04 0.93 0.49 1w00A1 ILE 53 HD13 -0.32 0.03 -0.26 -0.04 0.88 0.29 1w00A1 ALA 54 H 0.06 0.69 -0.20 -0.55 8.40 8.41 1w00A1 ALA 54 HA 0.19 0.02 0.40 -0.75 4.34 4.19 1w00A1 ALA 54 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 1w00A1 ALA 55 H 0.06 0.53 -0.17 -0.55 8.40 8.27 1w00A1 ALA 55 HA 0.04 -0.00 0.43 -0.75 4.34 4.06 1w00A1 ALA 55 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1w00A1 PHE 56 H 0.16 0.45 -0.33 -0.55 8.34 8.07 1w00A1 PHE 56 HA -0.06 0.03 0.40 -0.75 4.62 4.24 1w00A1 PHE 56 HB2 -0.11 0.01 0.08 -0.04 3.15 3.09 1w00A1 PHE 56 HB3 -0.18 0.17 0.18 -0.04 3.06 3.19 1w00A1 PHE 56 HD2 -0.56 0.02 -0.06 -0.04 7.28 6.64 1w00A1 PHE 56 HE2 -0.26 0.05 -0.08 -0.04 7.38 7.05 1w00A1 PHE 56 HZ 0.01 -0.02 -0.10 -0.04 7.32 7.16 1w00A1 TYR 57 H 0.18 0.46 -0.16 -0.55 8.29 8.22 1w00A1 TYR 57 HA -0.25 0.07 0.46 -0.75 4.56 4.08 1w00A1 TYR 57 HB2 0.06 0.10 0.11 -0.04 3.06 3.29 1w00A1 TYR 57 HB3 0.01 -0.06 0.00 -0.04 2.98 2.89 1w00A1 TYR 57 HD2 0.09 0.08 -0.05 -0.04 7.15 7.23 1w00A1 TYR 57 HE2 0.23 -0.01 -0.12 -0.04 6.85 6.91 1w00A1 ARG 58 H 0.06 0.39 -0.35 -0.55 8.46 8.00 1w00A1 ARG 58 HA 0.03 0.01 0.52 -0.75 4.34 4.14 1w00A1 ARG 58 HB2 0.04 0.06 0.11 -0.04 1.90 2.08 1w00A1 ARG 58 HB3 0.02 0.10 0.14 -0.04 1.80 2.02 1w00A1 ARG 58 HG2 0.01 0.04 -0.07 -0.04 1.67 1.60 1w00A1 ARG 58 HG3 0.01 -0.03 0.10 -0.04 1.67 1.71 1w00A1 ARG 58 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1w00A1 ARG 58 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1w00A1 GLN 59 H -0.06 0.47 -0.12 -0.55 8.47 8.21 1w00A1 GLN 59 HA -0.03 0.08 0.47 -0.75 4.36 4.13 1w00A1 GLN 59 HB2 -0.02 -0.02 0.11 -0.04 2.15 2.17 1w00A1 GLN 59 HB3 -0.08 0.10 0.08 -0.04 2.02 2.07 1w00A1 GLN 59 HG2 -0.00 -0.05 0.01 -0.04 2.40 2.31 1w00A1 GLN 59 HG3 -0.03 0.02 -0.04 -0.04 2.39 2.31 1w00A1 GLN 59 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 1w00A1 GLN 59 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1w00A1 GLY 60 H -0.17 0.12 -0.45 -0.55 8.43 7.39 1w00A1 GLY 60 HA2 -0.10 0.12 0.64 -0.51 4.01 4.16 1w00A1 GLY 60 HA3 -0.21 -0.00 0.25 -0.51 4.01 3.53 1w00A1 LEU 61 H -0.02 0.55 0.07 -0.55 8.37 8.43 1w00A1 LEU 61 HA -0.01 0.20 0.89 -0.75 4.35 4.68 1w00A1 LEU 61 HB2 0.03 0.03 0.09 -0.04 1.64 1.76 1w00A1 LEU 61 HB3 0.00 0.02 0.12 -0.04 1.64 1.74 1w00A1 LEU 61 HG 0.09 -0.08 -0.06 -0.04 1.64 1.55 1w00A1 LEU 61 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.82 1w00A1 LEU 61 HD23 0.01 0.05 -0.08 -0.04 0.89 0.84 1w00A1 GLY 62 H -0.01 0.27 -0.04 -0.55 8.43 8.10 1w00A1 GLY 62 HA2 0.00 -0.02 0.28 -0.51 4.01 3.76 1w00A1 GLY 62 HA3 -0.00 0.14 0.32 -0.51 4.01 3.96 1w00A1 LYS 65 HA -0.00 -0.03 0.17 -0.75 4.32 3.70 1w00A1 LYS 65 HB2 -0.00 -0.05 0.09 -0.04 1.87 1.87 1w00A1 LYS 65 HB3 0.00 -0.03 -0.05 -0.04 1.79 1.67 1w00A1 LYS 65 HG2 0.00 0.02 0.08 -0.04 1.46 1.52 1w00A1 LYS 65 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.46 1w00A1 LYS 65 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.63 1w00A1 LYS 65 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.59 1w00A1 LYS 65 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1w00A1 LYS 65 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1w00A1 VAL 66 H -0.00 0.21 0.19 -0.55 8.24 8.09 1w00A1 VAL 66 HA 0.00 0.18 0.64 -0.75 4.13 4.20 1w00A1 VAL 66 HB -0.00 -0.01 0.18 -0.04 2.12 2.24 1w00A1 VAL 66 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 1w00A1 VAL 66 HG23 -0.01 0.01 0.12 -0.04 0.95 1.04 1w00A1 ARG 67 H 0.01 0.50 0.49 -0.55 8.46 8.91 1w00A1 ARG 67 HA 0.00 0.27 0.98 -0.75 4.34 4.85 1w00A1 ARG 67 HB2 0.01 -0.10 0.17 -0.04 1.90 1.94 1w00A1 ARG 67 HB3 0.01 -0.08 0.10 -0.04 1.80 1.80 1w00A1 ARG 67 HG2 0.00 0.28 -0.16 -0.04 1.67 1.75 1w00A1 ARG 67 HG3 0.01 -0.10 0.02 -0.04 1.67 1.55 1w00A1 ARG 67 HD2 -0.00 0.24 0.10 -0.04 3.22 3.51 1w00A1 ARG 67 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 1w00A1 ALA 68 H 0.01 0.25 0.23 -0.55 8.40 8.35 1w00A1 ALA 68 HA 0.10 0.30 0.91 -0.75 4.34 4.89 1w00A1 ALA 68 HB3 0.07 0.00 -0.12 -0.04 1.41 1.33 1w00A1 CYS 69 H 0.15 0.49 0.33 -0.55 8.50 8.92 1w00A1 CYS 69 HA 0.05 0.13 0.81 -0.75 4.58 4.81 1w00A1 CYS 69 HB2 0.04 0.02 0.10 -0.04 2.97 3.10 1w00A1 CYS 69 HB3 0.04 0.05 -0.12 -0.04 2.97 2.89 1w00A1 LEU 70 H 0.05 0.11 0.19 -0.55 8.37 8.18 1w00A1 LEU 70 HA 0.16 0.18 0.71 -0.75 4.35 4.64 1w00A1 LEU 70 HB2 0.04 -0.05 0.19 -0.04 1.64 1.78 1w00A1 LEU 70 HB3 0.06 0.09 0.10 -0.04 1.64 1.85 1w00A1 LEU 70 HG 0.03 -0.04 0.06 -0.04 1.64 1.65 1w00A1 LEU 70 HD13 0.02 -0.02 0.05 -0.04 0.93 0.95 1w00A1 LEU 70 HD23 0.08 0.06 0.02 -0.04 0.89 1.01 1w00A1 THR 71 H 0.12 0.60 0.27 -0.55 8.28 8.73 1w00A1 THR 71 HA 0.05 0.18 0.85 -0.75 4.39 4.71 1w00A1 THR 71 HB 0.03 -0.02 0.11 -0.04 4.32 4.40 1w00A1 THR 71 HG23 0.05 0.02 -0.14 -0.04 1.22 1.10 1w00A1 GLY 72 H 0.06 0.27 0.06 -0.55 8.43 8.27 1w00A1 GLY 72 HA2 0.03 0.05 0.42 -0.51 4.01 4.00 1w00A1 GLY 72 HA3 0.03 0.06 0.36 -0.51 4.01 3.95 1w00A1 PRO 73 HA 0.02 0.04 0.56 -0.51 4.44 4.55 1w00A1 PRO 73 HB2 0.01 0.11 0.05 -0.04 2.28 2.40 1w00A1 PRO 73 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 1w00A1 PRO 73 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 1w00A1 PRO 73 HG3 0.01 0.02 0.07 -0.04 2.03 2.08 1w00A1 PRO 73 HD2 0.02 0.11 0.23 -0.04 3.68 3.99 1w00A1 PRO 73 HD3 0.01 0.11 0.16 -0.04 3.65 3.90 1w00A1 VAL 74 H 0.01 0.05 0.21 -0.55 8.24 7.96 1w00A1 VAL 74 HA 0.03 0.18 0.65 -0.75 4.13 4.23 1w00A1 VAL 74 HB 0.00 -0.08 0.15 -0.04 2.12 2.15 1w00A1 VAL 74 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 1w00A1 VAL 74 HG23 0.03 0.02 0.02 -0.04 0.95 0.97 1w00A1 ARG 75 H 0.01 0.88 0.43 -0.55 8.46 9.24 1w00A1 ARG 75 HA -0.02 0.10 0.88 -0.75 4.34 4.55 1w00A1 ARG 75 HB2 -0.00 0.09 0.27 -0.04 1.90 2.22 1w00A1 ARG 75 HB3 -0.02 -0.04 0.05 -0.04 1.80 1.75 1w00A1 ARG 75 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.58 1w00A1 ARG 75 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.62 1w00A1 ARG 75 HD2 0.00 0.05 -0.35 -0.04 3.22 2.89 1w00A1 ARG 75 HD3 0.01 0.06 0.02 -0.04 3.22 3.27 1w00A1 ALA 76 H -0.04 0.19 0.15 -0.55 8.40 8.14 1w00A1 ALA 76 HA -0.02 0.23 1.15 -0.75 4.34 4.94 1w00A1 ALA 76 HB3 -0.06 -0.02 0.08 -0.04 1.41 1.37 1w00A1 SER 77 H -0.05 0.63 0.35 -0.55 8.46 8.85 1w00A1 SER 77 HA -0.16 0.21 0.87 -0.75 4.49 4.65 1w00A1 SER 77 HB2 -0.03 -0.05 0.17 -0.04 3.95 4.00 1w00A1 SER 77 HB3 -0.03 0.10 -0.02 -0.04 3.93 3.94 1w00A1 HIS 78 H -0.01 0.20 0.16 -0.55 8.41 8.22 1w00A1 HIS 78 HA -0.00 0.13 0.86 -0.75 4.63 4.85 1w00A1 HIS 78 HB2 -0.00 0.02 0.12 -0.04 3.26 3.36 1w00A1 HIS 78 HB3 -0.00 0.06 0.20 -0.04 3.20 3.42 1w00A1 HIS 78 HD2 -0.00 0.03 0.03 -0.04 6.97 6.99 1w00A1 HIS 78 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.69 1w00A1 ASN 79 H 0.03 -0.02 -0.21 -0.55 8.53 7.79 1w00A1 ASN 79 HA 0.05 0.39 0.99 -0.75 4.76 5.44 1w00A1 ASN 79 HB2 0.03 0.09 0.18 -0.04 2.88 3.13 1w00A1 ASN 79 HB3 0.04 -0.03 -0.01 -0.04 2.79 2.75 1w00A1 ASN 79 HD21 0.01 -0.00 -0.00 -0.04 7.03 7.00 1w00A1 ASN 79 HD22 0.02 0.04 0.03 -0.04 7.74 7.79 1w00A1 GLY 80 H 0.04 0.19 -0.42 -0.55 8.43 7.69 1w00A1 GLY 80 HA2 0.05 0.14 0.13 -0.51 4.01 3.81 1w00A1 GLY 80 HA3 0.07 0.07 0.28 -0.51 4.01 3.92 1w00A1 CYS 81 H 0.04 -0.05 -0.21 -0.55 8.50 7.73 1w00A1 CYS 81 HA 0.12 0.31 1.16 -0.75 4.58 5.42 1w00A1 CYS 81 HB2 0.02 -0.15 -0.01 -0.04 2.97 2.79 1w00A1 CYS 81 HB3 0.02 0.08 0.09 -0.04 2.97 3.12 1w00A1 GLY 82 H 0.07 0.63 0.42 -0.55 8.43 9.00 1w00A1 GLY 82 HA2 0.02 0.22 0.87 -0.51 4.01 4.60 1w00A1 GLY 82 HA3 0.08 -0.03 0.29 -0.51 4.01 3.83 1w00A1 ALA 83 H 0.02 0.66 0.40 -0.55 8.40 8.93 1w00A1 ALA 83 HA 0.04 0.41 1.10 -0.75 4.34 5.13 1w00A1 ALA 83 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 1w00A1 MET 84 H 0.10 0.60 0.37 -0.55 8.47 8.99 1w00A1 MET 84 HA 0.07 0.23 0.87 -0.75 4.52 4.93 1w00A1 MET 84 HB2 0.09 0.13 0.00 -0.04 2.15 2.33 1w00A1 MET 84 HB3 0.06 -0.09 -0.21 -0.04 2.03 1.75 1w00A1 MET 84 HG2 0.08 -0.01 0.02 -0.04 2.63 2.68 1w00A1 MET 84 HG3 0.19 -0.01 -0.24 -0.04 2.56 2.46 1w00A1 MET 84 HE3 -0.04 -0.03 -0.08 -0.04 2.10 1.91 1w00A1 PRO 85 HA 0.13 0.27 0.98 -0.51 4.44 5.31 1w00A1 PRO 85 HB2 0.05 0.06 0.00 -0.04 2.28 2.35 1w00A1 PRO 85 HB3 0.05 -0.00 0.04 -0.04 2.02 2.07 1w00A1 PRO 85 HG2 0.08 -0.13 0.03 -0.04 2.03 1.97 1w00A1 PRO 85 HG3 0.04 0.05 -0.03 -0.04 2.03 2.05 1w00A1 PRO 85 HD2 0.08 0.19 0.09 -0.04 3.68 4.00 1w00A1 PRO 85 HD3 0.06 0.16 0.11 -0.04 3.65 3.94 1w00A1 PHE 86 H -0.07 0.80 0.48 -0.55 8.34 9.00 1w00A1 PHE 86 HA 0.03 -0.01 0.71 -0.75 4.62 4.59 1w00A1 PHE 86 HB2 0.04 0.18 0.05 -0.04 3.15 3.38 1w00A1 PHE 86 HB3 0.06 -0.01 -0.22 -0.04 3.06 2.85 1w00A1 PHE 86 HD2 0.06 0.04 -0.32 -0.04 7.28 7.02 1w00A1 PHE 86 HE2 0.10 -0.03 -0.23 -0.04 7.38 7.18 1w00A1 PHE 86 HZ 0.16 -0.01 -0.20 -0.04 7.32 7.23 1w00A1 ARG 87 H 0.18 0.53 0.34 -0.55 8.46 8.97 1w00A1 ARG 87 HA -0.14 0.31 1.17 -0.75 4.34 4.93 1w00A1 ARG 87 HB2 -0.01 -0.04 -0.06 -0.04 1.90 1.75 1w00A1 ARG 87 HB3 0.03 -0.03 0.08 -0.04 1.80 1.84 1w00A1 ARG 87 HG2 -0.01 0.01 -0.23 -0.04 1.67 1.40 1w00A1 ARG 87 HG3 -0.05 0.05 -0.10 -0.04 1.67 1.52 1w00A1 ARG 87 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.07 1w00A1 ARG 87 HD3 -0.00 -0.00 -0.09 -0.04 3.22 3.08 1w00A1 VAL 88 H -0.11 0.71 0.40 -0.55 8.24 8.69 1w00A1 VAL 88 HA 0.07 0.31 1.24 -0.75 4.13 5.00 1w00A1 VAL 88 HB -0.12 -0.07 0.11 -0.04 2.12 2.00 1w00A1 VAL 88 HG13 0.00 0.03 -0.17 -0.04 0.97 0.79 1w00A1 VAL 88 HG23 0.12 -0.01 -0.17 -0.04 0.95 0.85 1w00A1 GLU 89 H 0.02 0.71 0.36 -0.55 8.60 9.14 1w00A1 GLU 89 HA -0.01 0.28 1.10 -0.75 4.29 4.91 1w00A1 GLU 89 HB2 0.01 -0.07 0.25 -0.04 2.09 2.25 1w00A1 GLU 89 HB3 0.01 0.06 0.11 -0.04 1.99 2.12 1w00A1 GLU 89 HG2 0.00 0.05 -0.03 -0.04 2.34 2.33 1w00A1 GLU 89 HG3 0.01 -0.06 -0.15 -0.04 2.34 2.10 1w00A1 MET 90 H 0.00 0.51 0.29 -0.55 8.47 8.73 1w00A1 MET 90 HA 0.01 0.18 0.64 -0.75 4.52 4.59 1w00A1 MET 90 HB2 0.01 -0.06 0.14 -0.04 2.15 2.20 1w00A1 MET 90 HB3 -0.02 0.06 -0.21 -0.04 2.03 1.83 1w00A1 MET 90 HG2 -0.04 0.02 -0.24 -0.04 2.63 2.33 1w00A1 MET 90 HG3 0.03 -0.01 -0.35 -0.04 2.56 2.19 1w00A1 MET 90 HE3 -0.20 -0.01 -0.19 -0.04 2.10 1.66 1w00A1 VAL 91 H 0.04 0.25 0.13 -0.55 8.24 8.11 1w00A1 VAL 91 HA 0.07 0.30 0.96 -0.75 4.13 4.71 1w00A1 VAL 91 HB 0.02 0.01 0.02 -0.04 2.12 2.13 1w00A1 VAL 91 HG13 -0.00 -0.04 -0.29 -0.04 0.97 0.60 1w00A1 VAL 91 HG23 0.01 0.01 -0.26 -0.04 0.95 0.68 1w00A1 TRP 92 H 0.16 0.90 0.27 -0.55 7.97 8.76 1w00A1 TRP 92 HA -0.01 0.12 0.83 -0.75 4.62 4.81 1w00A1 TRP 92 HB2 -0.02 0.06 -0.16 -0.04 3.23 3.07 1w00A1 TRP 92 HB3 -0.01 0.07 -0.04 -0.04 3.23 3.22 1w00A1 TRP 92 HD1 0.01 0.05 0.05 -0.04 7.22 7.29 1w00A1 TRP 92 HE1 0.03 -0.01 -0.01 -0.04 10.20 10.16 1w00A1 TRP 92 HE3 0.00 0.06 -0.16 -0.04 7.59 7.45 1w00A1 TRP 92 HZ2 0.02 -0.03 -0.03 -0.04 7.44 7.37 1w00A1 TRP 92 HZ3 0.01 0.02 -0.07 -0.04 7.13 7.05 1w00A1 TRP 92 HH2 0.02 -0.02 -0.04 -0.04 7.19 7.11 1w00A1 ASN 93 H -0.76 0.19 0.13 -0.55 8.53 7.54 1w00A1 ASN 93 HA -0.67 0.02 0.31 -0.75 4.76 3.67 1w00A1 ASN 93 HB2 -2.90 -0.05 -0.16 -0.04 2.88 -0.27 1w00A1 ASN 93 HB3 -0.93 0.22 0.13 -0.04 2.79 2.17 1w00A1 ASN 93 HD21 -0.30 -0.03 0.02 -0.04 7.03 6.68 1w00A1 ASN 93 HD22 -0.91 0.00 -0.01 -0.04 7.74 6.78 1w00A1 GLY 94 H -0.20 -0.01 -0.48 -0.55 8.43 7.18 1w00A1 GLY 94 HA2 -0.08 -0.01 0.16 -0.51 4.01 3.57 1w00A1 GLY 94 HA3 -0.12 0.08 0.44 -0.51 4.01 3.90 1w00A1 GLN 95 H -0.07 0.19 -0.23 -0.55 8.47 7.82 1w00A1 GLN 95 HA -0.01 0.15 0.76 -0.75 4.36 4.50 1w00A1 GLN 95 HB2 -0.06 0.00 -0.30 -0.04 2.15 1.75 1w00A1 GLN 95 HB3 0.02 0.04 -0.03 -0.04 2.02 2.01 1w00A1 GLN 95 HG2 0.02 -0.04 0.01 -0.04 2.40 2.34 1w00A1 GLN 95 HG3 0.03 0.16 0.07 -0.04 2.39 2.60 1w00A1 GLN 95 HE21 -0.01 -0.07 0.04 -0.04 6.97 6.89 1w00A1 GLN 95 HE22 0.00 -0.01 0.03 -0.04 7.69 7.66 1w00A1 PRO 96 HA 0.04 0.20 0.69 -0.51 4.44 4.86 1w00A1 PRO 96 HB2 0.02 0.04 0.05 -0.04 2.28 2.35 1w00A1 PRO 96 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 1w00A1 PRO 96 HG2 0.03 0.08 0.17 -0.04 2.03 2.26 1w00A1 PRO 96 HG3 0.01 -0.01 0.10 -0.04 2.03 2.10 1w00A1 PRO 96 HD2 0.01 0.10 0.27 -0.04 3.68 4.01 1w00A1 PRO 96 HD3 0.01 0.10 0.16 -0.04 3.65 3.87 1w00A1 CYS 97 H 0.05 0.58 0.45 -0.55 8.50 9.03 1w00A1 CYS 97 HA 0.05 0.28 0.98 -0.75 4.58 5.13 1w00A1 CYS 97 HB2 0.05 0.02 -0.04 -0.04 2.97 2.96 1w00A1 CYS 97 HB3 0.18 0.02 -0.18 -0.04 2.97 2.94 1w00A1 ALA 98 H -0.00 0.78 0.45 -0.55 8.40 9.08 1w00A1 ALA 98 HA -0.03 0.31 1.08 -0.75 4.34 4.94 1w00A1 ALA 98 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.36 1w00A1 LEU 99 H -0.10 0.53 0.36 -0.55 8.37 8.62 1w00A1 LEU 99 HA -0.13 0.40 1.14 -0.75 4.35 5.00 1w00A1 LEU 99 HB2 -0.27 -0.02 -0.13 -0.04 1.64 1.19 1w00A1 LEU 99 HB3 -0.28 -0.04 0.11 -0.04 1.64 1.39 1w00A1 LEU 99 HG -0.43 0.06 -0.36 -0.04 1.64 0.88 1w00A1 LEU 99 HD13 -0.25 0.02 -0.21 -0.04 0.93 0.45 1w00A1 LEU 99 HD23 -1.19 -0.02 -0.16 -0.04 0.89 -0.52 1w00A1 ASP 100 H -0.09 0.64 0.35 -0.55 8.40 8.75 1w00A1 ASP 100 HA -0.17 0.15 0.94 -0.75 4.63 4.80 1w00A1 ASP 100 HB2 -0.03 -0.03 0.25 -0.04 2.71 2.85 1w00A1 ASP 100 HB3 -0.05 -0.02 0.07 -0.04 2.70 2.66 1w00A1 VAL 101 H -0.43 0.76 0.49 -0.55 8.24 8.52 1w00A1 VAL 101 HA -0.04 0.29 1.04 -0.75 4.13 4.67 1w00A1 VAL 101 HB -1.58 -0.03 -0.09 -0.04 2.12 0.38 1w00A1 VAL 101 HG13 0.18 0.01 -0.18 -0.04 0.97 0.94 1w00A1 VAL 101 HG23 -0.45 0.02 -0.38 -0.04 0.95 0.09 1w00A1 ILE 102 H 0.14 0.44 0.30 -0.55 8.25 8.59 1w00A1 ILE 102 HA 0.15 0.29 1.08 -0.75 4.18 4.95 1w00A1 ILE 102 HB 0.08 -0.03 0.16 -0.04 1.89 2.06 1w00A1 ILE 102 HG12 0.05 0.02 -0.03 -0.04 1.49 1.49 1w00A1 ILE 102 HG13 0.02 0.02 -0.21 -0.04 1.21 0.99 1w00A1 ILE 102 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.69 1w00A1 ILE 102 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.74 1w00A1 LEU 103 H 0.35 0.58 0.31 -0.55 8.37 9.06 1w00A1 LEU 103 HA 0.26 0.24 1.11 -0.75 4.35 5.22 1w00A1 LEU 103 HB2 0.26 0.03 0.08 -0.04 1.64 1.96 1w00A1 LEU 103 HB3 0.04 -0.02 -0.12 -0.04 1.64 1.50 1w00A1 LEU 103 HG 0.56 -0.01 -0.16 -0.04 1.64 1.98 1w00A1 LEU 103 HD13 -0.07 0.00 -0.14 -0.04 0.93 0.68 1w00A1 LEU 103 HD23 0.17 0.04 -0.22 -0.04 0.89 0.84 1w00A1 VAL 104 H 0.13 0.67 0.41 -0.55 8.24 8.91 1w00A1 VAL 104 HA 0.03 0.28 1.14 -0.75 4.13 4.82 1w00A1 VAL 104 HB 0.11 -0.01 0.25 -0.04 2.12 2.43 1w00A1 VAL 104 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.83 1w00A1 VAL 104 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.81 1w00A1 MET 105 H -0.02 0.64 0.39 -0.55 8.47 8.93 1w00A1 MET 105 HA -0.14 0.37 1.18 -0.75 4.52 5.17 1w00A1 MET 105 HB2 -0.20 -0.06 -0.01 -0.04 2.15 1.84 1w00A1 MET 105 HB3 -0.68 0.01 -0.00 -0.04 2.03 1.32 1w00A1 MET 105 HG2 -0.27 0.03 -0.02 -0.04 2.63 2.33 1w00A1 MET 105 HG3 -0.16 -0.09 -0.43 -0.04 2.56 1.84 1w00A1 MET 105 HE3 -1.02 0.00 -0.12 -0.04 2.10 0.92 1w00A1 ARG 106 H -0.22 0.52 0.40 -0.55 8.46 8.61 1w00A1 ARG 106 HA -0.01 0.19 1.01 -0.75 4.34 4.78 1w00A1 ARG 106 HB2 -0.03 -0.02 0.03 -0.04 1.90 1.84 1w00A1 ARG 106 HB3 -0.05 -0.16 0.21 -0.04 1.80 1.76 1w00A1 ARG 106 HG2 0.02 0.22 0.02 -0.04 1.67 1.88 1w00A1 ARG 106 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 1w00A1 ARG 106 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 1w00A1 ARG 106 HD3 -0.00 -0.06 -0.02 -0.04 3.22 3.09 1w00A1 PHE 107 H 0.21 0.82 0.36 -0.55 8.34 9.18 1w00A1 PHE 107 HA -0.02 0.09 0.91 -0.75 4.62 4.84 1w00A1 PHE 107 HB2 -0.02 0.08 0.10 -0.04 3.15 3.27 1w00A1 PHE 107 HB3 -0.01 -0.07 -0.03 -0.04 3.06 2.91 1w00A1 PHE 107 HD2 -0.04 0.09 -0.36 -0.04 7.28 6.93 1w00A1 PHE 107 HE2 -0.07 0.02 -0.15 -0.04 7.38 7.14 1w00A1 PHE 107 HZ -0.10 -0.00 -0.24 -0.04 7.32 6.94 1w00A1 ASP 108 H 0.17 0.50 0.31 -0.55 8.40 8.84 1w00A1 ASP 108 HA 0.05 0.45 1.01 -0.75 4.63 5.38 1w00A1 ASP 108 HB2 0.06 -0.08 0.23 -0.04 2.71 2.88 1w00A1 ASP 108 HB3 0.08 0.08 0.06 -0.04 2.70 2.88 1w00A1 GLU 109 H -0.08 0.21 0.18 -0.55 8.60 8.36 1w00A1 GLU 109 HA -0.08 0.05 0.45 -0.75 4.29 3.96 1w00A1 GLU 109 HB2 -0.47 -0.02 0.05 -0.04 2.09 1.61 1w00A1 GLU 109 HB3 -0.19 0.03 0.14 -0.04 1.99 1.93 1w00A1 GLU 109 HG2 -0.09 0.00 0.04 -0.04 2.34 2.25 1w00A1 GLU 109 HG3 -0.06 0.15 -0.00 -0.04 2.34 2.39 1w00A1 HIS 110 H -0.00 -0.07 -0.58 -0.55 8.41 7.21 1w00A1 HIS 110 HA 0.02 0.24 0.81 -0.75 4.63 4.96 1w00A1 HIS 110 HB2 0.04 -0.05 -0.03 -0.04 3.26 3.18 1w00A1 HIS 110 HB3 0.03 0.07 0.10 -0.04 3.20 3.36 1w00A1 HIS 110 HD2 0.04 -0.03 -0.01 -0.04 6.97 6.92 1w00A1 HIS 110 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71 1w00A1 GLY 111 H 0.08 0.48 -0.12 -0.55 8.43 8.32 1w00A1 GLY 111 HA2 0.04 0.02 0.30 -0.51 4.01 3.86 1w00A1 GLY 111 HA3 0.03 0.11 0.51 -0.51 4.01 4.15 1w00A1 ARG 112 H 0.18 -0.15 -0.14 -0.55 8.46 7.80 1w00A1 ARG 112 HA 0.16 0.42 0.94 -0.75 4.34 5.10 1w00A1 ARG 112 HB2 0.12 -0.21 -0.13 -0.04 1.90 1.64 1w00A1 ARG 112 HB3 0.09 0.22 -0.32 -0.04 1.80 1.75 1w00A1 ARG 112 HG2 0.09 0.18 -0.26 -0.04 1.67 1.64 1w00A1 ARG 112 HG3 0.15 -0.16 -0.36 -0.04 1.67 1.27 1w00A1 ARG 112 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.11 1w00A1 ARG 112 HD3 0.06 -0.19 -0.07 -0.04 3.22 2.97 1w00A1 ILE 113 H -0.07 0.77 0.29 -0.55 8.25 8.69 1w00A1 ILE 113 HA -0.51 0.06 0.51 -0.75 4.18 3.49 1w00A1 ILE 113 HB -0.72 -0.05 0.02 -0.04 1.89 1.11 1w00A1 ILE 113 HG12 -0.83 -0.03 -0.09 -0.04 1.49 0.49 1w00A1 ILE 113 HG13 -0.22 0.11 0.01 -0.04 1.21 1.06 1w00A1 ILE 113 HG23 -0.37 -0.01 -0.28 -0.04 0.93 0.23 1w00A1 ILE 113 HD13 -0.66 -0.00 -0.14 -0.04 0.88 0.04 1w00A1 GLN 114 H -0.16 0.79 0.56 -0.55 8.47 9.11 1w00A1 GLN 114 HA 0.04 -0.01 0.72 -0.75 4.36 4.36 1w00A1 GLN 114 HB2 0.02 -0.08 -0.04 -0.04 2.15 2.02 1w00A1 GLN 114 HB3 -0.02 0.13 0.04 -0.04 2.02 2.13 1w00A1 GLN 114 HG2 0.02 0.01 -0.07 -0.04 2.40 2.32 1w00A1 GLN 114 HG3 0.01 0.02 -0.23 -0.04 2.39 2.14 1w00A1 GLN 114 HE21 0.05 -0.10 -0.08 -0.04 6.97 6.81 1w00A1 GLN 114 HE22 0.06 -0.02 -0.03 -0.04 7.69 7.65 1w00A1 THR 115 H -0.10 0.33 0.35 -0.55 8.28 8.31 1w00A1 THR 115 HA 0.03 0.23 0.94 -0.75 4.39 4.84 1w00A1 THR 115 HB 0.02 0.05 0.02 -0.04 4.32 4.37 1w00A1 THR 115 HG23 0.01 0.00 -0.17 -0.04 1.22 1.02 1w00A1 MET 116 H 0.05 0.61 0.31 -0.55 8.47 8.90 1w00A1 MET 116 HA -0.04 0.22 1.03 -0.75 4.52 4.98 1w00A1 MET 116 HB2 0.12 -0.01 -0.09 -0.04 2.15 2.13 1w00A1 MET 116 HB3 0.18 0.02 0.18 -0.04 2.03 2.37 1w00A1 MET 116 HG2 0.00 0.02 -0.08 -0.04 2.63 2.53 1w00A1 MET 116 HG3 0.16 0.01 -0.10 -0.04 2.56 2.59 1w00A1 MET 116 HE3 0.34 0.02 -0.15 -0.04 2.10 2.27 1w00A1 GLN 117 H 0.04 0.74 0.34 -0.55 8.47 9.05 1w00A1 GLN 117 HA 0.07 0.26 1.06 -0.75 4.36 5.00 1w00A1 GLN 117 HB2 0.06 -0.01 0.20 -0.04 2.15 2.37 1w00A1 GLN 117 HB3 -0.14 -0.01 0.06 -0.04 2.02 1.89 1w00A1 GLN 117 HG2 0.16 0.03 -0.04 -0.04 2.40 2.52 1w00A1 GLN 117 HG3 0.05 -0.09 -0.50 -0.04 2.39 1.80 1w00A1 GLN 117 HE21 0.10 -0.01 -0.05 -0.04 6.97 6.97 1w00A1 GLN 117 HE22 0.30 0.02 -0.05 -0.04 7.69 7.91 1w00A1 ALA 118 H 0.11 0.62 0.31 -0.55 8.40 8.89 1w00A1 ALA 118 HA 0.31 0.26 1.07 -0.75 4.34 5.22 1w00A1 ALA 118 HB3 0.41 -0.01 0.03 -0.04 1.41 1.81 1w00A1 TYR 119 H 0.46 0.65 0.40 -0.55 8.29 9.25 1w00A1 TYR 119 HA 0.07 0.06 0.86 -0.75 4.56 4.80 1w00A1 TYR 119 HB2 0.05 0.02 0.24 -0.04 3.06 3.33 1w00A1 TYR 119 HB3 0.03 -0.00 0.04 -0.04 2.98 3.01 1w00A1 TYR 119 HD2 -0.02 0.10 0.02 -0.04 7.15 7.21 1w00A1 TYR 119 HE2 -0.30 0.01 -0.04 -0.04 6.85 6.48 1w00A1 TRP 120 H -0.08 0.32 0.30 -0.55 7.97 7.97 1w00A1 TRP 120 HA 0.03 0.04 0.42 -0.75 4.62 4.36 1w00A1 TRP 120 HB2 -0.03 0.06 0.15 -0.04 3.23 3.37 1w00A1 TRP 120 HB3 -0.02 0.21 0.20 -0.04 3.23 3.59 1w00A1 TRP 120 HD1 0.06 -0.08 -0.52 -0.04 7.22 6.64 1w00A1 TRP 120 HE1 0.09 -0.04 -0.16 -0.04 10.20 10.05 1w00A1 TRP 120 HE3 -0.05 0.09 -0.33 -0.04 7.59 7.25 1w00A1 TRP 120 HZ2 0.04 0.06 -0.16 -0.04 7.44 7.34 1w00A1 TRP 120 HZ3 -0.09 -0.04 -0.22 -0.04 7.13 6.74 1w00A1 TRP 120 HH2 -0.03 0.01 -0.10 -0.04 7.19 7.04 1w00A1 SER 121 H 0.30 0.26 0.24 -0.55 8.46 8.71 1w00A1 SER 121 HA -0.23 0.22 0.60 -0.75 4.49 4.33 1w00A1 SER 121 HB2 -0.07 -0.02 0.21 -0.04 3.95 4.02 1w00A1 SER 121 HB3 -0.08 0.13 -0.12 -0.04 3.93 3.82 1w00A1 GLU 122 H 0.00 0.19 0.16 -0.55 8.60 8.41 1w00A1 GLU 122 HA 0.04 0.13 0.39 -0.75 4.29 4.09 1w00A1 GLU 122 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.11 1w00A1 GLU 122 HB3 -0.06 0.08 0.07 -0.04 1.99 2.03 1w00A1 GLU 122 HG2 -0.04 0.04 0.05 -0.04 2.34 2.34 1w00A1 GLU 122 HG3 -0.04 0.05 0.06 -0.04 2.34 2.37 1w00A1 VAL 123 H 0.02 0.01 -0.25 -0.55 8.24 7.47 1w00A1 VAL 123 HA 0.00 0.13 0.42 -0.75 4.13 3.92 1w00A1 VAL 123 HB 0.01 0.05 0.07 -0.04 2.12 2.22 1w00A1 VAL 123 HG13 0.00 -0.01 0.04 -0.04 0.97 0.96 1w00A1 VAL 123 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 1w00A1 ASN 124 H 0.09 0.38 -0.33 -0.55 8.53 8.13 1w00A1 ASN 124 HA 0.02 0.15 0.75 -0.75 4.76 4.93 1w00A1 ASN 124 HB2 0.17 0.03 0.23 -0.04 2.88 3.27 1w00A1 ASN 124 HB3 0.03 0.05 0.38 -0.04 2.79 3.21 1w00A1 ASN 124 HD21 0.05 -0.05 -0.06 -0.04 7.03 6.92 1w00A1 ASN 124 HD22 0.03 0.07 -0.00 -0.04 7.74 7.79 1w00A1 LEU 125 H -0.01 0.41 -0.35 -0.55 8.37 7.88 1w00A1 LEU 125 HA -0.09 0.25 1.04 -0.75 4.35 4.80 1w00A1 LEU 125 HB2 -0.13 -0.09 0.01 -0.04 1.64 1.39 1w00A1 LEU 125 HB3 -0.13 0.14 0.18 -0.04 1.64 1.79 1w00A1 LEU 125 HG -0.14 0.02 -0.38 -0.04 1.64 1.09 1w00A1 LEU 125 HD13 -0.17 0.03 -0.13 -0.04 0.93 0.62 1w00A1 LEU 125 HD23 -0.63 -0.03 -0.09 -0.04 0.89 0.10 1w00A1 SER 126 H -0.05 0.67 0.35 -0.55 8.46 8.88 1w00A1 SER 126 HA -0.01 0.08 0.87 -0.75 4.49 4.68 1w00A1 SER 126 HB2 0.00 0.07 0.04 -0.04 3.95 4.02 1w00A1 SER 126 HB3 -0.01 -0.00 -0.10 -0.04 3.93 3.77 1w00A1 VAL 127 H 0.05 0.05 0.04 -0.55 8.24 7.83 1w00A1 VAL 127 HA 0.10 0.14 0.78 -0.75 4.13 4.39 1w00A1 VAL 127 HB 0.27 -0.15 -0.06 -0.04 2.12 2.14 1w00A1 VAL 127 HG13 0.15 -0.03 0.04 -0.04 0.97 1.09 1w00A1 VAL 127 HG23 0.18 0.05 -0.04 -0.04 0.95 1.10