============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 10 1.000 28.844 33.332 6.385 -99.200 -91.000 TYR 31 0.840 19.420 41.744 20.515 -99.200 -91.000 HIS 32 0.900 12.555 37.226 18.042 -99.200 -91.000 TYR 40 0.840 26.001 49.458 17.730 -99.200 -91.000 PHE 41 1.000 23.461 51.011 13.706 -99.200 -91.000 HIS 46 0.900 20.946 57.469 7.511 -99.200 -91.000 TYR 50 0.840 31.292 50.239 9.692 -99.200 -91.000 PHE 51 1.000 25.609 46.072 14.933 -99.200 -91.000 TRP 53 1.040 26.902 40.699 18.443 -99.200 -91.000 TRP6 53 1.020 26.375 38.664 17.358 -99.200 -91.000 TRP 56 1.040 31.682 36.940 12.760 -99.200 -91.000 TRP6 56 1.020 31.618 36.081 10.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r8dA1 ALA 7 HA -0.01 -0.12 0.23 -0.75 4.34 3.69 2r8dA1 ALA 7 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 2r8dA1 LEU 8 H -0.02 0.08 0.07 -0.55 8.37 7.94 2r8dA1 LEU 8 HA -0.02 0.18 0.66 -0.75 4.35 4.41 2r8dA1 LEU 8 HB2 -0.03 0.02 0.14 -0.04 1.64 1.73 2r8dA1 LEU 8 HB3 -0.03 -0.04 0.15 -0.04 1.64 1.67 2r8dA1 LEU 8 HG -0.02 0.02 -0.01 -0.04 1.64 1.59 2r8dA1 LEU 8 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 2r8dA1 LEU 8 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 2r8dA1 VAL 10 HA 0.03 -0.11 0.27 -0.75 4.13 3.57 2r8dA1 VAL 10 HB 0.04 -0.04 0.07 -0.04 2.12 2.14 2r8dA1 VAL 10 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.91 2r8dA1 VAL 10 HG23 0.05 0.00 -0.21 -0.04 0.95 0.75 2r8dA1 THR 11 H 0.10 0.07 0.13 -0.55 8.28 8.03 2r8dA1 THR 11 HA 0.33 0.27 0.85 -0.75 4.39 5.09 2r8dA1 THR 11 HB 0.13 -0.08 0.12 -0.04 4.32 4.44 2r8dA1 THR 11 HG23 0.15 0.08 -0.07 -0.04 1.22 1.34 2r8dA1 ARG 12 H 0.08 0.81 0.26 -0.55 8.46 9.05 2r8dA1 ARG 12 HA 0.04 0.12 0.66 -0.75 4.34 4.41 2r8dA1 ARG 12 HB2 0.01 -0.08 0.03 -0.04 1.90 1.82 2r8dA1 ARG 12 HB3 0.01 -0.12 0.11 -0.04 1.80 1.76 2r8dA1 ARG 12 HG2 0.04 0.01 -0.07 -0.04 1.67 1.61 2r8dA1 ARG 12 HG3 0.06 0.14 -0.12 -0.04 1.67 1.72 2r8dA1 ARG 12 HD2 0.03 0.06 -0.14 -0.04 3.22 3.13 2r8dA1 ARG 12 HD3 0.02 -0.02 -0.16 -0.04 3.22 3.01 2r8dA1 GLU 13 H 0.01 0.14 0.14 -0.55 8.60 8.35 2r8dA1 GLU 13 HA 0.01 0.12 0.36 -0.75 4.29 4.03 2r8dA1 GLU 13 HB2 0.01 0.02 0.15 -0.04 2.09 2.22 2r8dA1 GLU 13 HB3 -0.00 -0.04 0.10 -0.04 1.99 2.01 2r8dA1 GLU 13 HG2 -0.00 0.02 -0.14 -0.04 2.34 2.17 2r8dA1 GLU 13 HG3 0.00 0.02 0.08 -0.04 2.34 2.40 2r8dA1 ASP 14 H -0.01 0.02 -0.25 -0.55 8.40 7.61 2r8dA1 ASP 14 HA -0.03 0.20 0.63 -0.75 4.63 4.68 2r8dA1 ASP 14 HB2 -0.04 0.05 0.16 -0.04 2.71 2.83 2r8dA1 ASP 14 HB3 -0.03 -0.02 0.05 -0.04 2.70 2.66 2r8dA1 GLY 15 H -0.03 0.50 -0.45 -0.55 8.43 7.91 2r8dA1 GLY 15 HA2 -0.05 0.05 0.28 -0.51 4.01 3.78 2r8dA1 GLY 15 HA3 -0.09 0.13 0.57 -0.51 4.01 4.11 2r8dA1 SER 16 H -0.09 -0.09 -0.35 -0.55 8.46 7.38 2r8dA1 SER 16 HA -0.24 0.16 0.68 -0.75 4.49 4.34 2r8dA1 SER 16 HB2 -0.00 0.23 0.10 -0.04 3.95 4.23 2r8dA1 SER 16 HB3 -0.07 -0.03 0.08 -0.04 3.93 3.86 2r8dA1 PHE 17 H 0.08 0.64 0.39 -0.55 8.34 8.90 2r8dA1 PHE 17 HA 0.04 0.30 1.09 -0.75 4.62 5.30 2r8dA1 PHE 17 HB2 0.01 -0.11 0.11 -0.04 3.15 3.13 2r8dA1 PHE 17 HB3 -0.01 0.12 -0.07 -0.04 3.06 3.06 2r8dA1 PHE 17 HD2 -0.09 0.00 -0.13 -0.04 7.28 7.02 2r8dA1 PHE 17 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.24 2r8dA1 PHE 17 HZ 0.11 -0.01 -0.03 -0.04 7.32 7.35 2r8dA1 LEU 18 H 0.16 0.67 0.36 -0.55 8.37 9.02 2r8dA1 LEU 18 HA 0.07 0.30 1.09 -0.75 4.35 5.06 2r8dA1 LEU 18 HB2 0.06 0.00 0.12 -0.04 1.64 1.78 2r8dA1 LEU 18 HB3 0.04 0.00 -0.01 -0.04 1.64 1.64 2r8dA1 LEU 18 HG 0.06 -0.09 -0.17 -0.04 1.64 1.40 2r8dA1 LEU 18 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.82 2r8dA1 LEU 18 HD23 0.04 0.03 -0.04 -0.04 0.89 0.88 2r8dA1 ILE 19 H 0.03 0.71 0.35 -0.55 8.25 8.79 2r8dA1 ILE 19 HA -0.01 0.33 1.23 -0.75 4.18 4.98 2r8dA1 ILE 19 HB -0.01 -0.04 -0.05 -0.04 1.89 1.74 2r8dA1 ILE 19 HG12 -0.01 0.19 -0.49 -0.04 1.49 1.13 2r8dA1 ILE 19 HG13 0.07 0.01 -0.45 -0.04 1.21 0.81 2r8dA1 ILE 19 HG23 -0.06 0.02 -0.03 -0.04 0.93 0.82 2r8dA1 ILE 19 HD13 -0.08 -0.03 -0.13 -0.04 0.88 0.60 2r8dA1 ASP 20 H -0.02 0.68 0.31 -0.55 8.40 8.82 2r8dA1 ASP 20 HA -0.01 0.30 0.81 -0.75 4.63 4.97 2r8dA1 ASP 20 HB2 -0.01 0.16 0.27 -0.04 2.71 3.09 2r8dA1 ASP 20 HB3 -0.02 -0.16 0.22 -0.04 2.70 2.69 2r8dA1 GLY 21 H -0.02 0.48 0.25 -0.55 8.43 8.60 2r8dA1 GLY 21 HA2 -0.04 0.03 0.37 -0.51 4.01 3.86 2r8dA1 GLY 21 HA3 -0.03 0.33 0.43 -0.51 4.01 4.24 2r8dA1 THR 22 H -0.03 0.12 -0.38 -0.55 8.28 7.44 2r8dA1 THR 22 HA -0.06 0.08 0.63 -0.75 4.39 4.29 2r8dA1 THR 22 HB -0.02 -0.01 0.10 -0.04 4.32 4.35 2r8dA1 THR 22 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 2r8dA1 LEU 23 H -0.04 0.60 -0.23 -0.55 8.37 8.15 2r8dA1 LEU 23 HA -0.03 0.04 0.40 -0.75 4.35 4.01 2r8dA1 LEU 23 HB2 -0.05 0.09 0.16 -0.04 1.64 1.80 2r8dA1 LEU 23 HB3 -0.06 -0.02 0.09 -0.04 1.64 1.60 2r8dA1 LEU 23 HG -0.04 0.06 -0.11 -0.04 1.64 1.51 2r8dA1 LEU 23 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 2r8dA1 LEU 23 HD23 -0.09 0.01 -0.10 -0.04 0.89 0.66 2r8dA1 PRO 24 HA 0.01 0.27 0.87 -0.51 4.44 5.08 2r8dA1 PRO 24 HB2 0.04 -0.28 0.12 -0.04 2.28 2.12 2r8dA1 PRO 24 HB3 0.10 0.11 0.21 -0.04 2.02 2.40 2r8dA1 PRO 24 HG2 0.03 0.01 0.14 -0.04 2.03 2.17 2r8dA1 PRO 24 HG3 0.06 0.12 0.16 -0.04 2.03 2.33 2r8dA1 PRO 24 HD2 -0.01 -0.00 0.25 -0.04 3.68 3.88 2r8dA1 PRO 24 HD3 -0.00 0.21 0.29 -0.04 3.65 4.11 2r8dA1 ILE 25 H 0.05 0.82 0.25 -0.55 8.25 8.82 2r8dA1 ILE 25 HA -0.01 0.09 0.25 -0.75 4.18 3.75 2r8dA1 ILE 25 HB 0.11 0.03 0.03 -0.04 1.89 2.01 2r8dA1 ILE 25 HG12 0.09 -0.10 -0.63 -0.04 1.49 0.81 2r8dA1 ILE 25 HG13 0.32 0.05 -0.24 -0.04 1.21 1.30 2r8dA1 ILE 25 HG23 0.18 0.01 -0.19 -0.04 0.93 0.89 2r8dA1 ILE 25 HD13 -0.24 0.04 -0.27 -0.04 0.88 0.37 2r8dA1 GLU 26 H 0.06 0.15 -0.13 -0.55 8.60 8.14 2r8dA1 GLU 26 HA 0.07 0.12 0.39 -0.75 4.29 4.12 2r8dA1 GLU 26 HB2 0.04 -0.01 0.10 -0.04 2.09 2.18 2r8dA1 GLU 26 HB3 0.03 0.03 -0.09 -0.04 1.99 1.92 2r8dA1 GLU 26 HG2 0.04 0.03 0.02 -0.04 2.34 2.38 2r8dA1 GLU 26 HG3 0.05 0.02 -0.01 -0.04 2.34 2.36 2r8dA1 GLU 27 H 0.02 0.10 -0.27 -0.55 8.60 7.90 2r8dA1 GLU 27 HA -0.00 0.00 0.45 -0.75 4.29 3.98 2r8dA1 GLU 27 HB2 -0.00 0.00 0.12 -0.04 2.09 2.17 2r8dA1 GLU 27 HB3 -0.03 0.00 0.00 -0.04 1.99 1.93 2r8dA1 GLU 27 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 2r8dA1 GLU 27 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 2r8dA1 LEU 28 H -0.00 0.59 -0.17 -0.55 8.37 8.24 2r8dA1 LEU 28 HA -0.08 0.04 0.40 -0.75 4.35 3.96 2r8dA1 LEU 28 HB2 -0.06 0.03 -0.04 -0.04 1.64 1.53 2r8dA1 LEU 28 HB3 0.02 0.07 0.09 -0.04 1.64 1.78 2r8dA1 LEU 28 HG 0.09 -0.01 -0.23 -0.04 1.64 1.45 2r8dA1 LEU 28 HD13 -0.12 -0.00 -0.06 -0.04 0.93 0.71 2r8dA1 LEU 28 HD23 -0.20 -0.00 -0.11 -0.04 0.89 0.54 2r8dA1 ARG 29 H 0.10 0.63 -0.13 -0.55 8.46 8.51 2r8dA1 ARG 29 HA 0.10 -0.01 0.30 -0.75 4.34 3.98 2r8dA1 ARG 29 HB2 0.08 0.09 0.15 -0.04 1.90 2.18 2r8dA1 ARG 29 HB3 0.06 0.12 0.03 -0.04 1.80 1.98 2r8dA1 ARG 29 HG2 0.31 -0.06 0.01 -0.04 1.67 1.89 2r8dA1 ARG 29 HG3 0.27 0.14 0.01 -0.04 1.67 2.05 2r8dA1 ARG 29 HD2 0.11 -0.03 -0.01 -0.04 3.22 3.24 2r8dA1 ARG 29 HD3 0.10 0.05 0.05 -0.04 3.22 3.38 2r8dA1 GLU 30 H 0.01 0.30 -0.34 -0.55 8.60 8.03 2r8dA1 GLU 30 HA 0.01 0.04 0.44 -0.75 4.29 4.02 2r8dA1 GLU 30 HB2 0.01 -0.03 0.08 -0.04 2.09 2.11 2r8dA1 GLU 30 HB3 -0.01 0.06 0.18 -0.04 1.99 2.18 2r8dA1 GLU 30 HG2 -0.02 -0.01 -0.09 -0.04 2.34 2.17 2r8dA1 GLU 30 HG3 -0.01 0.03 -0.15 -0.04 2.34 2.17 2r8dA1 VAL 31 H -0.06 0.40 -0.16 -0.55 8.24 7.87 2r8dA1 VAL 31 HA -0.08 0.03 0.47 -0.75 4.13 3.80 2r8dA1 VAL 31 HB -0.19 0.07 0.17 -0.04 2.12 2.12 2r8dA1 VAL 31 HG13 -0.43 -0.00 -0.13 -0.04 0.97 0.36 2r8dA1 VAL 31 HG23 -0.14 0.01 0.01 -0.04 0.95 0.79 2r8dA1 LEU 32 H -0.14 0.55 -0.04 -0.55 8.37 8.19 2r8dA1 LEU 32 HA -0.06 0.08 0.43 -0.75 4.35 4.05 2r8dA1 LEU 32 HB2 -0.26 -0.04 -0.03 -0.04 1.64 1.27 2r8dA1 LEU 32 HB3 -0.85 -0.01 0.01 -0.04 1.64 0.76 2r8dA1 LEU 32 HG -0.34 0.15 0.03 -0.04 1.64 1.44 2r8dA1 LEU 32 HD13 -0.43 -0.03 -0.13 -0.04 0.93 0.30 2r8dA1 LEU 32 HD23 -1.33 -0.01 -0.12 -0.04 0.89 -0.61 2r8dA1 GLY 33 H 0.01 0.20 -0.67 -0.55 8.43 7.42 2r8dA1 GLY 33 HA2 0.03 0.00 0.27 -0.51 4.01 3.81 2r8dA1 GLY 33 HA3 0.08 -0.00 0.51 -0.51 4.01 4.09 2r8dA1 ALA 34 H -0.01 0.54 0.05 -0.55 8.40 8.43 2r8dA1 ALA 34 HA -0.02 0.16 0.81 -0.75 4.34 4.53 2r8dA1 ALA 34 HB3 -0.22 -0.01 -0.03 -0.04 1.41 1.12 2r8dA1 GLU 35 H -0.06 0.18 0.06 -0.55 8.60 8.23 2r8dA1 GLU 35 HA -0.03 0.03 0.17 -0.75 4.29 3.71 2r8dA1 GLU 35 HB2 -0.01 0.11 -0.02 -0.04 2.09 2.13 2r8dA1 GLU 35 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.97 2r8dA1 GLU 35 HG2 -0.12 0.00 0.00 -0.04 2.34 2.18 2r8dA1 GLU 35 HG3 -0.25 -0.02 -0.23 -0.04 2.34 1.80 2r8dA1 ASN 42 HA -0.12 -0.01 0.21 -0.75 4.76 4.08 2r8dA1 ASN 42 HB2 -0.75 -0.12 0.18 -0.04 2.88 2.15 2r8dA1 ASN 42 HB3 -0.17 0.03 0.05 -0.04 2.79 2.66 2r8dA1 ASN 42 HD21 -0.05 0.00 0.01 -0.04 7.03 6.95 2r8dA1 ASN 42 HD22 -0.08 0.00 0.03 -0.04 7.74 7.65 2r8dA1 ASN 43 H -0.16 0.12 0.09 -0.55 8.53 8.03 2r8dA1 ASN 43 HA 0.00 0.17 0.52 -0.75 4.76 4.70 2r8dA1 ASN 43 HB2 0.04 -0.01 0.19 -0.04 2.88 3.07 2r8dA1 ASN 43 HB3 0.02 0.01 0.09 -0.04 2.79 2.87 2r8dA1 ASN 43 HD21 0.09 0.03 0.00 -0.04 7.03 7.11 2r8dA1 ASN 43 HD22 0.06 -0.01 0.04 -0.04 7.74 7.78 2r8dA1 TYR 44 H -0.28 0.35 0.06 -0.55 8.29 7.87 2r8dA1 TYR 44 HA 0.03 0.08 0.57 -0.75 4.56 4.48 2r8dA1 TYR 44 HB2 -0.07 -0.13 0.18 -0.04 3.06 2.99 2r8dA1 TYR 44 HB3 -0.03 0.19 -0.03 -0.04 2.98 3.06 2r8dA1 TYR 44 HD2 -0.05 -0.02 -0.26 -0.04 7.15 6.77 2r8dA1 TYR 44 HE2 -0.05 -0.00 -0.10 -0.04 6.85 6.65 2r8dA1 HIS 45 H -0.03 -0.07 0.25 -0.55 8.41 8.01 2r8dA1 HIS 45 HA 0.05 0.20 0.73 -0.75 4.63 4.85 2r8dA1 HIS 45 HB2 0.01 -0.06 0.19 -0.04 3.26 3.36 2r8dA1 HIS 45 HB3 -0.01 0.13 -0.12 -0.04 3.20 3.16 2r8dA1 HIS 45 HD2 0.01 -0.05 -0.07 -0.04 6.97 6.82 2r8dA1 HIS 45 HE1 0.01 0.03 -0.03 -0.04 7.75 7.71 2r8dA1 THR 46 H -0.21 -0.08 0.25 -0.55 8.28 7.69 2r8dA1 THR 46 HA -0.09 0.22 1.04 -0.75 4.39 4.80 2r8dA1 THR 46 HB -0.13 0.20 0.03 -0.04 4.32 4.38 2r8dA1 THR 46 HG23 -0.42 -0.00 -0.10 -0.04 1.22 0.65 2r8dA1 LEU 47 H -0.10 0.65 0.10 -0.55 8.37 8.48 2r8dA1 LEU 47 HA -0.21 0.03 0.39 -0.75 4.35 3.80 2r8dA1 LEU 47 HB2 -0.12 -0.02 0.03 -0.04 1.64 1.49 2r8dA1 LEU 47 HB3 -0.08 0.04 0.10 -0.04 1.64 1.66 2r8dA1 LEU 47 HG -0.07 0.01 -0.27 -0.04 1.64 1.27 2r8dA1 LEU 47 HD13 -0.19 -0.01 -0.05 -0.04 0.93 0.64 2r8dA1 LEU 47 HD23 -0.06 0.03 -0.19 -0.04 0.89 0.62 2r8dA1 ALA 48 H -0.08 0.74 0.16 -0.55 8.40 8.68 2r8dA1 ALA 48 HA -0.03 0.07 0.53 -0.75 4.34 4.16 2r8dA1 ALA 48 HB3 -0.04 -0.04 0.11 -0.04 1.41 1.40 2r8dA1 GLY 49 H -0.11 0.02 -0.30 -0.55 8.43 7.49 2r8dA1 GLY 49 HA2 -0.05 0.05 0.33 -0.51 4.01 3.83 2r8dA1 GLY 49 HA3 -0.04 -0.11 0.28 -0.51 4.01 3.63 2r8dA1 CYS 51 HA -0.17 -0.10 0.32 -0.75 4.58 3.88 2r8dA1 CYS 51 HB2 0.09 0.06 0.10 -0.04 2.97 3.18 2r8dA1 CYS 51 HB3 0.36 -0.05 -0.04 -0.04 2.97 3.20 2r8dA1 ILE 52 H -0.03 0.64 -0.44 -0.55 8.25 7.87 2r8dA1 ILE 52 HA 0.08 0.12 0.45 -0.75 4.18 4.08 2r8dA1 ILE 52 HB -0.02 0.12 0.15 -0.04 1.89 2.09 2r8dA1 ILE 52 HG12 0.00 0.14 0.06 -0.04 1.49 1.65 2r8dA1 ILE 52 HG13 -0.01 -0.09 -0.02 -0.04 1.21 1.06 2r8dA1 ILE 52 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.70 2r8dA1 ILE 52 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 2r8dA1 SER 53 H -0.13 0.61 0.31 -0.55 8.46 8.70 2r8dA1 SER 53 HA -0.03 0.01 0.37 -0.75 4.49 4.09 2r8dA1 SER 53 HB2 -0.01 0.11 0.07 -0.04 3.95 4.07 2r8dA1 SER 53 HB3 -0.27 -0.03 -0.07 -0.04 3.93 3.52 2r8dA1 TYR 54 H -0.26 0.14 -0.24 -0.55 8.29 7.38 2r8dA1 TYR 54 HA -0.35 0.00 0.37 -0.75 4.56 3.83 2r8dA1 TYR 54 HB2 -0.99 -0.05 0.05 -0.04 3.06 2.03 2r8dA1 TYR 54 HB3 -1.30 0.12 0.13 -0.04 2.98 1.89 2r8dA1 TYR 54 HD2 -1.40 0.01 -0.10 -0.04 7.15 5.62 2r8dA1 TYR 54 HE2 -0.27 -0.01 -0.01 -0.04 6.85 6.53 2r8dA1 PHE 55 H -0.10 0.57 -0.03 -0.55 8.34 8.23 2r8dA1 PHE 55 HA -0.20 0.02 0.39 -0.75 4.62 4.08 2r8dA1 PHE 55 HB2 -0.03 0.19 0.12 -0.04 3.15 3.39 2r8dA1 PHE 55 HB3 -0.01 -0.09 -0.06 -0.04 3.06 2.85 2r8dA1 PHE 55 HD2 0.03 0.11 -0.03 -0.04 7.28 7.36 2r8dA1 PHE 55 HE2 0.19 -0.01 -0.07 -0.04 7.38 7.45 2r8dA1 PHE 55 HZ 0.25 -0.06 -0.33 -0.04 7.32 7.14 2r8dA1 GLY 56 H -0.01 0.51 -0.20 -0.55 8.43 8.19 2r8dA1 GLY 56 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 2r8dA1 GLY 56 HA3 -0.03 0.01 0.47 -0.51 4.01 3.95 2r8dA1 ARG 57 H 0.08 0.38 -0.01 -0.55 8.46 8.36 2r8dA1 ARG 57 HA 0.01 0.00 0.40 -0.75 4.34 3.99 2r8dA1 ARG 57 HB2 -0.01 -0.08 0.04 -0.04 1.90 1.82 2r8dA1 ARG 57 HB3 0.01 0.18 -0.09 -0.04 1.80 1.86 2r8dA1 ARG 57 HG2 0.09 0.13 -0.50 -0.04 1.67 1.34 2r8dA1 ARG 57 HG3 -0.00 -0.03 -0.58 -0.04 1.67 1.01 2r8dA1 ARG 57 HD2 0.02 -0.03 -0.12 -0.04 3.22 3.04 2r8dA1 ARG 57 HD3 0.03 0.00 -0.11 -0.04 3.22 3.10 2r8dA1 ILE 58 H -0.03 0.10 0.09 -0.55 8.25 7.86 2r8dA1 ILE 58 HA -0.03 0.14 0.67 -0.75 4.18 4.20 2r8dA1 ILE 58 HB -0.08 -0.05 0.13 -0.04 1.89 1.85 2r8dA1 ILE 58 HG12 -0.03 0.08 0.04 -0.04 1.49 1.55 2r8dA1 ILE 58 HG13 -0.02 -0.09 0.02 -0.04 1.21 1.08 2r8dA1 ILE 58 HG23 -0.07 0.04 -0.11 -0.04 0.93 0.74 2r8dA1 ILE 58 HD13 -0.03 -0.02 0.03 -0.04 0.88 0.82 2r8dA1 PRO 59 HA -0.25 0.06 0.33 -0.51 4.44 4.07 2r8dA1 PRO 59 HB2 -0.53 0.10 -0.04 -0.04 2.28 1.78 2r8dA1 PRO 59 HB3 -1.43 0.04 -0.00 -0.04 2.02 0.59 2r8dA1 PRO 59 HG2 -0.11 -0.03 -0.07 -0.04 2.03 1.77 2r8dA1 PRO 59 HG3 -0.07 0.05 -0.05 -0.04 2.03 1.92 2r8dA1 PRO 59 HD2 -0.05 0.02 0.14 -0.04 3.68 3.75 2r8dA1 PRO 59 HD3 -0.01 0.32 0.24 -0.04 3.65 4.17 2r8dA1 HIS 60 H 0.08 0.09 0.12 -0.55 8.41 8.15 2r8dA1 HIS 60 HA -0.07 0.08 0.67 -0.75 4.63 4.56 2r8dA1 HIS 60 HB2 -0.08 -0.05 0.06 -0.04 3.26 3.16 2r8dA1 HIS 60 HB3 -0.04 0.12 0.06 -0.04 3.20 3.30 2r8dA1 HIS 60 HD2 -0.03 -0.00 0.03 -0.04 6.97 6.92 2r8dA1 HIS 60 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.67 2r8dA1 VAL 61 H 0.02 0.09 0.08 -0.55 8.24 7.89 2r8dA1 VAL 61 HA 0.03 0.05 0.43 -0.75 4.13 3.88 2r8dA1 VAL 61 HB 0.03 -0.03 0.07 -0.04 2.12 2.15 2r8dA1 VAL 61 HG13 0.03 0.02 -0.15 -0.04 0.97 0.84 2r8dA1 VAL 61 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.75 2r8dA1 GLY 62 H 0.06 0.71 0.27 -0.55 8.43 8.93 2r8dA1 GLY 62 HA2 0.09 0.00 0.35 -0.51 4.01 3.94 2r8dA1 GLY 62 HA3 0.07 0.07 0.55 -0.51 4.01 4.19 2r8dA1 GLU 63 H 0.04 0.40 -0.43 -0.55 8.60 8.06 2r8dA1 GLU 63 HA 0.05 0.06 0.69 -0.75 4.29 4.34 2r8dA1 GLU 63 HB2 -0.19 0.08 0.09 -0.04 2.09 2.02 2r8dA1 GLU 63 HB3 -0.10 0.02 0.07 -0.04 1.99 1.94 2r8dA1 GLU 63 HG2 -0.05 0.01 0.03 -0.04 2.34 2.29 2r8dA1 GLU 63 HG3 -0.03 0.02 0.01 -0.04 2.34 2.30 2r8dA1 TYR 64 H -0.06 0.23 0.26 -0.55 8.29 8.17 2r8dA1 TYR 64 HA 0.26 0.24 0.92 -0.75 4.56 5.23 2r8dA1 TYR 64 HB2 0.03 0.07 -0.03 -0.04 3.06 3.09 2r8dA1 TYR 64 HB3 0.08 -0.01 -0.20 -0.04 2.98 2.80 2r8dA1 TYR 64 HD2 0.06 0.12 -0.21 -0.04 7.15 7.08 2r8dA1 TYR 64 HE2 0.05 -0.02 -0.05 -0.04 6.85 6.79 2r8dA1 PHE 65 H -0.04 0.63 0.41 -0.55 8.34 8.79 2r8dA1 PHE 65 HA -0.06 0.09 0.53 -0.75 4.62 4.43 2r8dA1 PHE 65 HB2 -0.97 -0.01 0.15 -0.04 3.15 2.28 2r8dA1 PHE 65 HB3 -0.96 0.08 0.01 -0.04 3.06 2.15 2r8dA1 PHE 65 HD2 -0.32 0.02 -0.21 -0.04 7.28 6.74 2r8dA1 PHE 65 HE2 -0.17 -0.01 -0.08 -0.04 7.38 7.08 2r8dA1 PHE 65 HZ -0.32 0.09 -0.02 -0.04 7.32 7.03 2r8dA1 ASP 66 H 0.12 0.17 0.19 -0.55 8.40 8.32 2r8dA1 ASP 66 HA 0.05 0.36 1.07 -0.75 4.63 5.36 2r8dA1 ASP 66 HB2 0.12 -0.02 0.13 -0.04 2.71 2.90 2r8dA1 ASP 66 HB3 0.08 -0.04 -0.04 -0.04 2.70 2.67 2r8dA1 TRP 67 H 0.21 0.89 0.32 -0.55 7.97 8.84 2r8dA1 TRP 67 HA 0.10 0.06 0.80 -0.75 4.62 4.83 2r8dA1 TRP 67 HB2 0.15 0.06 -0.21 -0.04 3.23 3.19 2r8dA1 TRP 67 HB3 -0.07 0.04 -0.01 -0.04 3.23 3.15 2r8dA1 TRP 67 HD1 0.15 0.02 0.02 -0.04 7.22 7.37 2r8dA1 TRP 67 HE1 0.14 -0.01 -0.06 -0.04 10.20 10.23 2r8dA1 TRP 67 HE3 -0.04 0.01 -0.15 -0.04 7.59 7.37 2r8dA1 TRP 67 HZ2 0.09 -0.01 -0.08 -0.04 7.44 7.39 2r8dA1 TRP 67 HZ3 -0.15 0.02 -0.16 -0.04 7.13 6.79 2r8dA1 TRP 67 HH2 -0.01 -0.01 -0.11 -0.04 7.19 7.01 2r8dA1 ALA 68 H -0.30 0.17 0.11 -0.55 8.40 7.83 2r8dA1 ALA 68 HA -0.31 0.02 0.32 -0.75 4.34 3.62 2r8dA1 ALA 68 HB3 -1.08 0.04 -0.05 -0.04 1.41 0.28 2r8dA1 GLY 69 H -0.02 0.01 -0.21 -0.55 8.43 7.66 2r8dA1 GLY 69 HA2 -0.05 -0.04 0.26 -0.51 4.01 3.67 2r8dA1 GLY 69 HA3 -0.05 0.15 0.56 -0.51 4.01 4.15 2r8dA1 TRP 70 H 0.25 0.39 -0.25 -0.55 7.97 7.81 2r8dA1 TRP 70 HA -0.02 0.13 1.02 -0.75 4.62 4.99 2r8dA1 TRP 70 HB2 0.12 0.11 -0.01 -0.04 3.23 3.40 2r8dA1 TRP 70 HB3 0.05 0.01 -0.12 -0.04 3.23 3.13 2r8dA1 TRP 70 HD1 -0.09 0.24 -0.25 -0.04 7.22 7.07 2r8dA1 TRP 70 HE1 -0.01 0.14 -0.04 -0.04 10.20 10.25 2r8dA1 TRP 70 HE3 0.03 -0.05 -0.42 -0.04 7.59 7.10 2r8dA1 TRP 70 HZ2 0.08 0.12 0.02 -0.04 7.44 7.63 2r8dA1 TRP 70 HZ3 -0.19 0.04 -0.17 -0.04 7.13 6.77 2r8dA1 TRP 70 HH2 -0.07 0.05 -0.03 -0.04 7.19 7.11 2r8dA1 ARG 71 H 0.10 0.81 0.34 -0.55 8.46 9.16 2r8dA1 ARG 71 HA 0.02 0.20 1.05 -0.75 4.34 4.85 2r8dA1 ARG 71 HB2 -0.04 -0.06 -0.00 -0.04 1.90 1.76 2r8dA1 ARG 71 HB3 -0.04 0.00 0.13 -0.04 1.80 1.85 2r8dA1 ARG 71 HG2 -0.11 -0.01 -0.28 -0.04 1.67 1.24 2r8dA1 ARG 71 HG3 0.03 0.07 -0.11 -0.04 1.67 1.62 2r8dA1 ARG 71 HD2 -0.30 -0.02 -0.09 -0.04 3.22 2.77 2r8dA1 ARG 71 HD3 -1.00 0.01 -0.12 -0.04 3.22 2.07 2r8dA1 ILE 72 H -0.22 0.73 0.38 -0.55 8.25 8.58 2r8dA1 ILE 72 HA -0.04 0.26 0.91 -0.75 4.18 4.55 2r8dA1 ILE 72 HB -1.17 -0.05 0.14 -0.04 1.89 0.76 2r8dA1 ILE 72 HG12 -0.06 0.04 -0.18 -0.04 1.49 1.25 2r8dA1 ILE 72 HG13 -0.18 -0.01 -0.18 -0.04 1.21 0.80 2r8dA1 ILE 72 HG23 -0.13 0.00 -0.18 -0.04 0.93 0.58 2r8dA1 ILE 72 HD13 -0.33 -0.00 -0.10 -0.04 0.88 0.41 2r8dA1 GLU 73 H 0.03 0.64 0.31 -0.55 8.60 9.03 2r8dA1 GLU 73 HA 0.20 0.26 1.02 -0.75 4.29 5.02 2r8dA1 GLU 73 HB2 0.05 -0.04 -0.13 -0.04 2.09 1.93 2r8dA1 GLU 73 HB3 0.04 -0.04 0.08 -0.04 1.99 2.03 2r8dA1 GLU 73 HG2 0.09 0.07 -0.29 -0.04 2.34 2.16 2r8dA1 GLU 73 HG3 0.18 0.14 -0.20 -0.04 2.34 2.41 2r8dA1 ILE 74 H 0.15 0.66 0.24 -0.55 8.25 8.75 2r8dA1 ILE 74 HA 0.06 0.08 0.66 -0.75 4.18 4.23 2r8dA1 ILE 74 HB 0.04 -0.05 0.18 -0.04 1.89 2.02 2r8dA1 ILE 74 HG12 0.13 0.16 0.02 -0.04 1.49 1.76 2r8dA1 ILE 74 HG13 -0.03 0.02 -0.13 -0.04 1.21 1.03 2r8dA1 ILE 74 HG23 0.01 -0.01 -0.27 -0.04 0.93 0.62 2r8dA1 ILE 74 HD13 0.18 -0.01 -0.11 -0.04 0.88 0.91 2r8dA1 VAL 75 H 0.03 0.18 0.26 -0.55 8.24 8.16 2r8dA1 VAL 75 HA 0.03 0.20 1.07 -0.75 4.13 4.68 2r8dA1 VAL 75 HB 0.02 -0.02 0.06 -0.04 2.12 2.14 2r8dA1 VAL 75 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 2r8dA1 VAL 75 HG23 0.03 0.02 -0.11 -0.04 0.95 0.85 2r8dA1 ASP 76 H 0.02 0.10 0.15 -0.55 8.40 8.12 2r8dA1 ASP 76 HA 0.01 0.12 0.66 -0.75 4.63 4.66 2r8dA1 ASP 76 HB2 0.01 0.13 -0.15 -0.04 2.71 2.66 2r8dA1 ASP 76 HB3 0.01 -0.04 0.06 -0.04 2.70 2.69 2r8dA1 LEU 77 H -0.00 0.25 0.08 -0.55 8.37 8.15 2r8dA1 LEU 77 HA -0.01 0.20 0.94 -0.75 4.35 4.72 2r8dA1 LEU 77 HB2 -0.03 -0.02 -0.14 -0.04 1.64 1.41 2r8dA1 LEU 77 HB3 -0.03 -0.06 0.12 -0.04 1.64 1.63 2r8dA1 LEU 77 HG -0.04 0.16 -0.32 -0.04 1.64 1.39 2r8dA1 LEU 77 HD13 -0.04 0.01 -0.39 -0.04 0.93 0.47 2r8dA1 LEU 77 HD23 -0.09 0.02 -0.05 -0.04 0.89 0.73 2r8dA1 ASP 78 H -0.01 0.75 0.14 -0.55 8.40 8.72 2r8dA1 ASP 78 HA -0.01 0.13 0.86 -0.75 4.63 4.85 2r8dA1 ASP 78 HB2 -0.01 0.01 0.17 -0.04 2.71 2.84 2r8dA1 ASP 78 HB3 -0.01 -0.00 0.05 -0.04 2.70 2.70 2r8dA1 GLY 79 H -0.02 0.23 0.10 -0.55 8.43 8.19 2r8dA1 GLY 79 HA2 -0.02 0.06 0.32 -0.51 4.01 3.86 2r8dA1 GLY 79 HA3 -0.02 0.02 0.66 -0.51 4.01 4.16 2r8dA1 ALA 80 H -0.02 0.14 0.16 -0.55 8.40 8.14 2r8dA1 ALA 80 HA -0.03 0.20 0.65 -0.75 4.34 4.40 2r8dA1 ALA 80 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 2r8dA1 ARG 81 H -0.02 0.40 -0.23 -0.55 8.46 8.05 2r8dA1 ARG 81 HA -0.01 0.09 0.48 -0.75 4.34 4.14 2r8dA1 ARG 81 HB2 -0.01 -0.03 0.07 -0.04 1.90 1.88 2r8dA1 ARG 81 HB3 -0.01 0.13 0.19 -0.04 1.80 2.07 2r8dA1 ARG 81 HG2 -0.01 0.00 -0.55 -0.04 1.67 1.07 2r8dA1 ARG 81 HG3 -0.01 -0.00 -0.09 -0.04 1.67 1.52 2r8dA1 ARG 81 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.18 2r8dA1 ARG 81 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.07 2r8dA1 ILE 82 H -0.01 0.19 0.16 -0.55 8.25 8.04 2r8dA1 ILE 82 HA -0.01 0.09 0.69 -0.75 4.18 4.20 2r8dA1 ILE 82 HB -0.00 -0.07 0.25 -0.04 1.89 2.03 2r8dA1 ILE 82 HG12 -0.00 0.03 -0.01 -0.04 1.49 1.47 2r8dA1 ILE 82 HG13 -0.01 0.04 0.06 -0.04 1.21 1.26 2r8dA1 ILE 82 HG23 0.03 0.01 -0.03 -0.04 0.93 0.89 2r8dA1 ILE 82 HD13 0.04 0.03 0.04 -0.04 0.88 0.94 2r8dA1 ASP 83 H -0.00 0.53 0.38 -0.55 8.40 8.76 2r8dA1 ASP 83 HA -0.01 0.03 0.12 -0.75 4.63 4.02 2r8dA1 ASP 83 HB2 -0.01 -0.02 -0.01 -0.04 2.71 2.63 2r8dA1 ASP 83 HB3 -0.00 0.03 0.02 -0.04 2.70 2.71 2r8dA1 LEU 85 HA 0.03 -0.09 0.45 -0.75 4.35 4.00 2r8dA1 LEU 85 HB2 0.00 0.01 -0.03 -0.04 1.64 1.59 2r8dA1 LEU 85 HB3 0.01 0.01 -0.11 -0.04 1.64 1.51 2r8dA1 LEU 85 HG -0.01 0.01 -0.17 -0.04 1.64 1.43 2r8dA1 LEU 85 HD13 0.06 -0.04 -0.12 -0.04 0.93 0.79 2r8dA1 LEU 85 HD23 -0.01 -0.02 -0.36 -0.04 0.89 0.46 2r8dA1 LEU 86 H 0.04 0.59 0.32 -0.55 8.37 8.77 2r8dA1 LEU 86 HA 0.07 0.35 1.14 -0.75 4.35 5.15 2r8dA1 LEU 86 HB2 0.04 -0.02 0.02 -0.04 1.64 1.63 2r8dA1 LEU 86 HB3 0.03 -0.06 0.12 -0.04 1.64 1.69 2r8dA1 LEU 86 HG 0.03 -0.01 -0.38 -0.04 1.64 1.24 2r8dA1 LEU 86 HD13 0.04 0.04 -0.11 -0.04 0.93 0.86 2r8dA1 LEU 86 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.73 2r8dA1 LEU 87 H 0.13 0.84 0.35 -0.55 8.37 9.15 2r8dA1 LEU 87 HA 0.17 0.43 1.15 -0.75 4.35 5.35 2r8dA1 LEU 87 HB2 0.21 0.03 0.13 -0.04 1.64 1.96 2r8dA1 LEU 87 HB3 0.31 -0.02 -0.05 -0.04 1.64 1.83 2r8dA1 LEU 87 HG 0.09 0.09 -0.04 -0.04 1.64 1.75 2r8dA1 LEU 87 HD13 0.01 -0.03 -0.34 -0.04 0.93 0.52 2r8dA1 LEU 87 HD23 -0.08 -0.01 -0.12 -0.04 0.89 0.63 2r8dA1 GLN 88 H 0.19 0.59 0.31 -0.55 8.47 9.02 2r8dA1 GLN 88 HA 0.03 0.11 0.89 -0.75 4.36 4.63 2r8dA1 GLN 88 HB2 -0.06 -0.05 0.01 -0.04 2.15 2.02 2r8dA1 GLN 88 HB3 -0.10 0.07 0.00 -0.04 2.02 1.96 2r8dA1 GLN 88 HG2 -0.01 0.01 -0.16 -0.04 2.40 2.19 2r8dA1 GLN 88 HG3 0.01 0.00 -0.33 -0.04 2.39 2.03 2r8dA1 GLN 88 HE21 -0.06 -0.02 -0.05 -0.04 6.97 6.80 2r8dA1 GLN 88 HE22 -0.07 0.02 -0.04 -0.04 7.69 7.57 2r8dA1 ARG 89 H -0.48 0.15 0.11 -0.55 8.46 7.69 2r8dA1 ARG 89 HA -1.26 0.10 0.70 -0.75 4.34 3.14 2r8dA1 ARG 89 HB2 -1.60 -0.02 0.11 -0.04 1.90 0.34 2r8dA1 ARG 89 HB3 -0.60 0.01 0.08 -0.04 1.80 1.24 2r8dA1 ARG 89 HG2 -0.49 0.08 -0.06 -0.04 1.67 1.16 2r8dA1 ARG 89 HG3 -0.93 0.15 0.18 -0.04 1.67 1.02 2r8dA1 ARG 89 HD2 -0.42 0.00 0.04 -0.04 3.22 2.80 2r8dA1 ARG 89 HD3 -1.08 -0.01 0.03 -0.04 3.22 2.11 2r8dA1 LEU 90 H -0.39 0.39 0.30 -0.55 8.37 8.13 2r8dA1 LEU 90 HA -0.16 -0.01 0.62 -0.75 4.35 4.04 2r8dA1 LEU 90 HB2 -0.15 0.03 0.05 -0.04 1.64 1.54 2r8dA1 LEU 90 HB3 -0.10 -0.06 -0.00 -0.04 1.64 1.44 2r8dA1 LEU 90 HG -0.12 0.02 -0.16 -0.04 1.64 1.35 2r8dA1 LEU 90 HD13 -0.02 -0.03 -0.24 -0.04 0.93 0.60 2r8dA1 LEU 90 HD23 -0.05 -0.00 -0.11 -0.04 0.89 0.69 2r8dA1 ASN 91 H -0.13 0.05 0.04 -0.55 8.53 7.95 2r8dA1 ASN 91 HA -0.10 0.02 0.18 -0.75 4.76 4.10 2r8dA1 ASN 91 HB2 -0.11 0.20 0.00 -0.04 2.88 2.93 2r8dA1 ASN 91 HB3 -0.08 -0.01 0.04 -0.04 2.79 2.69 2r8dA1 ASN 91 HD21 -0.06 -0.02 -0.13 -0.04 7.03 6.77 2r8dA1 ASN 91 HD22 -0.09 0.15 -0.29 -0.04 7.74 7.46