============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 11 0.840 1.348 44.380 27.998 -99.200 -91.000 HIS 14 0.900 -5.387 42.355 37.023 -99.200 -91.000 PHE 23 1.000 -0.301 48.133 38.827 -99.200 -91.000 TYR 27 0.840 8.214 42.798 27.437 -99.200 -91.000 PHE 31 1.000 15.733 47.982 24.962 -99.200 -91.000 HIS 32 0.900 23.044 45.456 22.621 -99.200 -91.000 HIS 52 0.900 13.159 51.627 35.139 -99.200 -91.000 PHE 57 1.000 21.880 39.975 29.439 -99.200 -91.000 TRP 61 1.040 24.757 37.805 23.801 -99.200 -91.000 TRP6 61 1.020 25.461 37.475 26.033 -99.200 -91.000 PHE 63 1.000 20.904 45.488 26.908 -99.200 -91.000 TYR 64 0.840 13.726 40.731 29.402 -99.200 -91.000 TYR 67 0.840 10.339 52.206 30.872 -99.200 -91.000 TYR 68 0.840 5.848 48.693 37.002 -99.200 -91.000 PHE 71 1.000 -4.747 51.917 32.820 -99.200 -91.000 TYR 79 0.840 -4.662 56.047 30.083 -99.200 -91.000 HIS 85 0.900 17.363 51.604 20.561 -99.200 -91.000 TRP 96 1.040 -4.581 49.867 26.471 -99.200 -91.000 TRP6 96 1.020 -6.398 50.582 27.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4oE1 MET 0 HA -0.01 -0.10 0.18 -0.75 4.52 3.84 2x4oE1 MET 0 HB2 0.00 -0.04 0.04 -0.04 2.15 2.11 2x4oE1 MET 0 HB3 0.02 -0.00 -0.03 -0.04 2.03 1.98 2x4oE1 MET 0 HG2 0.03 0.18 -0.11 -0.04 2.63 2.69 2x4oE1 MET 0 HG3 0.00 -0.06 0.04 -0.04 2.56 2.50 2x4oE1 MET 0 HE3 0.01 -0.01 0.01 -0.04 2.10 2.06 2x4oE1 ILE 1 H -0.03 0.02 0.06 -0.55 8.25 7.75 2x4oE1 ILE 1 HA -0.00 0.05 0.38 -0.75 4.18 3.85 2x4oE1 ILE 1 HB -0.13 -0.05 0.09 -0.04 1.89 1.76 2x4oE1 ILE 1 HG12 -0.04 0.03 0.01 -0.04 1.49 1.44 2x4oE1 ILE 1 HG13 -0.05 -0.02 0.01 -0.04 1.21 1.11 2x4oE1 ILE 1 HG23 -0.13 -0.00 -0.28 -0.04 0.93 0.48 2x4oE1 ILE 1 HD13 -0.11 -0.00 -0.01 -0.04 0.88 0.72 2x4oE1 GLN 2 H 0.05 0.21 0.19 -0.55 8.47 8.37 2x4oE1 GLN 2 HA 0.20 0.25 0.60 -0.75 4.36 4.66 2x4oE1 GLN 2 HB2 0.09 -0.05 0.10 -0.04 2.15 2.25 2x4oE1 GLN 2 HB3 0.17 -0.03 0.06 -0.04 2.02 2.18 2x4oE1 GLN 2 HG2 0.11 0.03 -0.02 -0.04 2.40 2.48 2x4oE1 GLN 2 HG3 0.07 0.17 -0.50 -0.04 2.39 2.08 2x4oE1 GLN 2 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 2x4oE1 GLN 2 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.62 2x4oE1 ARG 3 H 0.27 0.48 0.27 -0.55 8.46 8.93 2x4oE1 ARG 3 HA 0.09 0.14 0.97 -0.75 4.34 4.78 2x4oE1 ARG 3 HB2 0.15 -0.12 -0.12 -0.04 1.90 1.78 2x4oE1 ARG 3 HB3 0.08 0.18 0.08 -0.04 1.80 2.10 2x4oE1 ARG 3 HG2 0.05 0.06 -0.13 -0.04 1.67 1.61 2x4oE1 ARG 3 HG3 0.06 -0.10 -0.37 -0.04 1.67 1.22 2x4oE1 ARG 3 HD2 0.05 -0.05 -0.21 -0.04 3.22 2.97 2x4oE1 ARG 3 HD3 0.04 0.00 -0.06 -0.04 3.22 3.16 2x4oE1 THR 4 H 0.06 0.12 0.14 -0.55 8.28 8.05 2x4oE1 THR 4 HA -0.03 0.03 0.37 -0.75 4.39 4.01 2x4oE1 THR 4 HB 0.03 -0.02 0.04 -0.04 4.32 4.32 2x4oE1 THR 4 HG23 0.02 0.03 -0.12 -0.04 1.22 1.11 2x4oE1 PRO 5 HA 0.11 0.21 0.29 -0.51 4.44 4.54 2x4oE1 PRO 5 HB2 -0.13 0.04 -0.15 -0.04 2.28 2.00 2x4oE1 PRO 5 HB3 -0.33 -0.01 -0.04 -0.04 2.02 1.59 2x4oE1 PRO 5 HG2 -0.11 0.01 -0.00 -0.04 2.03 1.89 2x4oE1 PRO 5 HG3 -0.26 0.01 -0.08 -0.04 2.03 1.66 2x4oE1 PRO 5 HD2 -0.18 0.00 0.14 -0.04 3.68 3.61 2x4oE1 PRO 5 HD3 -0.80 0.15 0.16 -0.04 3.65 3.13 2x4oE1 LYS 6 H 0.06 0.58 0.32 -0.55 8.42 8.83 2x4oE1 LYS 6 HA 0.03 0.10 0.77 -0.75 4.32 4.46 2x4oE1 LYS 6 HB2 0.04 -0.10 0.06 -0.04 1.87 1.83 2x4oE1 LYS 6 HB3 0.04 -0.01 0.04 -0.04 1.79 1.82 2x4oE1 LYS 6 HG2 0.03 0.00 0.03 -0.04 1.46 1.49 2x4oE1 LYS 6 HG3 0.04 0.15 0.04 -0.04 1.46 1.66 2x4oE1 LYS 6 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.63 2x4oE1 LYS 6 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.65 2x4oE1 LYS 6 HE2 0.04 -0.03 -0.21 -0.04 2.99 2.75 2x4oE1 LYS 6 HE3 0.04 -0.05 -0.09 -0.04 2.99 2.85 2x4oE1 ILE 7 H 0.04 0.22 0.13 -0.55 8.25 8.09 2x4oE1 ILE 7 HA 0.05 0.30 1.03 -0.75 4.18 4.81 2x4oE1 ILE 7 HB 0.04 -0.03 -0.01 -0.04 1.89 1.84 2x4oE1 ILE 7 HG12 -0.03 0.04 -0.41 -0.04 1.49 1.05 2x4oE1 ILE 7 HG13 -0.00 0.03 -0.42 -0.04 1.21 0.78 2x4oE1 ILE 7 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 2x4oE1 ILE 7 HD13 -0.02 -0.00 -0.13 -0.04 0.88 0.69 2x4oE1 GLN 8 H 0.18 0.56 0.25 -0.55 8.47 8.92 2x4oE1 GLN 8 HA 0.18 0.14 0.73 -0.75 4.36 4.66 2x4oE1 GLN 8 HB2 0.40 -0.05 0.07 -0.04 2.15 2.53 2x4oE1 GLN 8 HB3 0.24 0.04 -0.02 -0.04 2.02 2.23 2x4oE1 GLN 8 HG2 0.11 0.09 -0.02 -0.04 2.40 2.54 2x4oE1 GLN 8 HG3 0.16 -0.04 -0.36 -0.04 2.39 2.11 2x4oE1 GLN 8 HE21 0.06 -0.01 -0.08 -0.04 6.97 6.90 2x4oE1 GLN 8 HE22 0.20 -0.01 -0.13 -0.04 7.69 7.70 2x4oE1 VAL 9 H 0.26 0.24 0.14 -0.55 8.24 8.33 2x4oE1 VAL 9 HA 0.08 0.42 1.08 -0.75 4.13 4.96 2x4oE1 VAL 9 HB 0.27 -0.01 -0.07 -0.04 2.12 2.27 2x4oE1 VAL 9 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 2x4oE1 VAL 9 HG23 0.11 0.03 -0.19 -0.04 0.95 0.86 2x4oE1 TYR 10 H -0.24 0.55 0.32 -0.55 8.29 8.37 2x4oE1 TYR 10 HA 0.44 0.05 0.62 -0.75 4.56 4.92 2x4oE1 TYR 10 HB2 0.18 0.07 0.02 -0.04 3.06 3.28 2x4oE1 TYR 10 HB3 0.19 0.15 -0.26 -0.04 2.98 3.01 2x4oE1 TYR 10 HD2 0.09 0.06 -0.58 -0.04 7.15 6.68 2x4oE1 TYR 10 HE2 0.07 -0.01 -0.17 -0.04 6.85 6.70 2x4oE1 SER 11 H 0.45 0.18 0.15 -0.55 8.46 8.70 2x4oE1 SER 11 HA -0.05 0.30 1.02 -0.75 4.49 5.00 2x4oE1 SER 11 HB2 0.22 -0.05 0.13 -0.04 3.95 4.21 2x4oE1 SER 11 HB3 0.11 -0.10 0.05 -0.04 3.93 3.96 2x4oE1 ARG 12 H 0.12 0.36 0.33 -0.55 8.46 8.71 2x4oE1 ARG 12 HA 0.03 0.07 0.41 -0.75 4.34 4.09 2x4oE1 ARG 12 HB2 -0.05 0.00 0.09 -0.04 1.90 1.90 2x4oE1 ARG 12 HB3 0.10 -0.15 0.20 -0.04 1.80 1.92 2x4oE1 ARG 12 HG2 -0.80 0.05 -0.30 -0.04 1.67 0.57 2x4oE1 ARG 12 HG3 -0.25 0.01 -0.00 -0.04 1.67 1.38 2x4oE1 ARG 12 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.14 2x4oE1 ARG 12 HD3 -0.22 0.01 -0.06 -0.04 3.22 2.91 2x4oE1 HIS 13 H 0.19 -0.01 -0.01 -0.55 8.41 8.04 2x4oE1 HIS 13 HA 0.08 0.21 0.83 -0.75 4.63 5.00 2x4oE1 HIS 13 HB2 0.06 0.01 0.01 -0.04 3.26 3.30 2x4oE1 HIS 13 HB3 0.05 0.08 0.07 -0.04 3.20 3.36 2x4oE1 HIS 13 HD2 0.13 -0.12 0.03 -0.04 6.97 6.97 2x4oE1 HIS 13 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.68 2x4oE1 PRO 14 HA 0.16 0.03 0.46 -0.51 4.44 4.58 2x4oE1 PRO 14 HB2 0.09 0.01 0.02 -0.04 2.28 2.36 2x4oE1 PRO 14 HB3 0.09 0.04 0.08 -0.04 2.02 2.18 2x4oE1 PRO 14 HG2 0.08 0.01 0.08 -0.04 2.03 2.17 2x4oE1 PRO 14 HG3 0.09 0.05 0.09 -0.04 2.03 2.22 2x4oE1 PRO 14 HD2 0.18 0.07 0.19 -0.04 3.68 4.08 2x4oE1 PRO 14 HD3 0.13 0.18 0.20 -0.04 3.65 4.11 2x4oE1 ALA 15 H 0.22 0.12 0.22 -0.55 8.40 8.41 2x4oE1 ALA 15 HA 0.18 0.08 0.36 -0.75 4.34 4.20 2x4oE1 ALA 15 HB3 0.45 -0.00 0.10 -0.04 1.41 1.91 2x4oE1 GLU 16 H 0.05 0.29 0.16 -0.55 8.60 8.55 2x4oE1 GLU 16 HA 0.04 0.07 0.67 -0.75 4.29 4.32 2x4oE1 GLU 16 HB2 0.00 0.02 0.06 -0.04 2.09 2.14 2x4oE1 GLU 16 HB3 0.00 0.05 -0.06 -0.04 1.99 1.94 2x4oE1 GLU 16 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 2x4oE1 GLU 16 HG3 0.04 0.12 -0.36 -0.04 2.34 2.09 2x4oE1 ASN 17 H 0.03 0.10 0.05 -0.55 8.53 8.17 2x4oE1 ASN 17 HA 0.03 0.26 0.37 -0.75 4.76 4.67 2x4oE1 ASN 17 HB2 0.02 0.00 0.12 -0.04 2.88 2.98 2x4oE1 ASN 17 HB3 0.03 -0.02 0.03 -0.04 2.79 2.78 2x4oE1 ASN 17 HD21 0.04 0.03 -0.05 -0.04 7.03 7.01 2x4oE1 ASN 17 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 2x4oE1 GLY 18 H -0.02 0.53 0.27 -0.55 8.43 8.66 2x4oE1 GLY 18 HA2 -0.02 -0.05 0.30 -0.51 4.01 3.73 2x4oE1 GLY 18 HA3 -0.01 0.04 0.42 -0.51 4.01 3.94 2x4oE1 LYS 19 H -0.07 0.40 -0.09 -0.55 8.42 8.11 2x4oE1 LYS 19 HA -0.07 0.07 0.92 -0.75 4.32 4.49 2x4oE1 LYS 19 HB2 -0.05 0.07 0.07 -0.04 1.87 1.92 2x4oE1 LYS 19 HB3 -0.06 -0.01 0.06 -0.04 1.79 1.73 2x4oE1 LYS 19 HG2 -0.03 0.06 -0.16 -0.04 1.46 1.28 2x4oE1 LYS 19 HG3 -0.03 0.12 -0.43 -0.04 1.46 1.08 2x4oE1 LYS 19 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 2x4oE1 LYS 19 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.56 2x4oE1 LYS 19 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 2x4oE1 LYS 19 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 2x4oE1 SER 20 H -0.09 0.08 0.13 -0.55 8.46 8.03 2x4oE1 SER 20 HA -0.19 0.05 0.35 -0.75 4.49 3.94 2x4oE1 SER 20 HB2 -0.13 -0.01 0.07 -0.04 3.95 3.85 2x4oE1 SER 20 HB3 -0.09 -0.02 0.11 -0.04 3.93 3.89 2x4oE1 ASN 21 H -0.25 0.27 0.40 -0.55 8.53 8.41 2x4oE1 ASN 21 HA 0.12 0.05 0.66 -0.75 4.76 4.83 2x4oE1 ASN 21 HB2 -0.23 0.25 -0.36 -0.04 2.88 2.49 2x4oE1 ASN 21 HB3 -0.46 -0.04 -0.06 -0.04 2.79 2.19 2x4oE1 ASN 21 HD21 0.19 0.39 -0.17 -0.04 7.03 7.40 2x4oE1 ASN 21 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 2x4oE1 PHE 22 H 0.32 0.11 0.27 -0.55 8.34 8.49 2x4oE1 PHE 22 HA 0.18 0.27 1.11 -0.75 4.62 5.43 2x4oE1 PHE 22 HB2 0.02 -0.10 0.12 -0.04 3.15 3.15 2x4oE1 PHE 22 HB3 0.00 0.07 -0.08 -0.04 3.06 3.02 2x4oE1 PHE 22 HD2 0.13 -0.03 -0.25 -0.04 7.28 7.09 2x4oE1 PHE 22 HE2 0.11 -0.00 -0.10 -0.04 7.38 7.35 2x4oE1 PHE 22 HZ 0.05 0.01 -0.05 -0.04 7.32 7.29 2x4oE1 LEU 23 H -0.10 0.68 0.28 -0.55 8.37 8.68 2x4oE1 LEU 23 HA -0.64 0.13 0.86 -0.75 4.35 3.94 2x4oE1 LEU 23 HB2 -2.42 -0.04 -0.05 -0.04 1.64 -0.90 2x4oE1 LEU 23 HB3 -0.70 0.00 0.08 -0.04 1.64 0.99 2x4oE1 LEU 23 HG -0.48 0.05 -0.36 -0.04 1.64 0.81 2x4oE1 LEU 23 HD13 -1.08 -0.00 -0.11 -0.04 0.93 -0.30 2x4oE1 LEU 23 HD23 -0.56 -0.01 -0.14 -0.04 0.89 0.14 2x4oE1 ASN 24 H -0.46 0.68 0.37 -0.55 8.53 8.58 2x4oE1 ASN 24 HA -0.11 0.30 1.13 -0.75 4.76 5.33 2x4oE1 ASN 24 HB2 -1.19 0.17 0.06 -0.04 2.88 1.88 2x4oE1 ASN 24 HB3 -0.66 -0.04 -0.11 -0.04 2.79 1.94 2x4oE1 ASN 24 HD21 -0.10 -0.06 -0.14 -0.04 7.03 6.69 2x4oE1 ASN 24 HD22 -0.20 0.05 -0.25 -0.04 7.74 7.30 2x4oE1 CYS 25 H 0.04 0.80 0.31 -0.55 8.50 9.10 2x4oE1 CYS 25 HA 0.03 0.35 0.87 -0.75 4.58 5.07 2x4oE1 CYS 25 HB2 -0.02 -0.03 -0.03 -0.04 2.97 2.86 2x4oE1 CYS 25 HB3 0.06 -0.06 0.11 -0.04 2.97 3.04 2x4oE1 TYR 26 H 0.35 0.71 0.23 -0.55 8.29 9.02 2x4oE1 TYR 26 HA 0.22 0.20 1.04 -0.75 4.56 5.26 2x4oE1 TYR 26 HB2 0.35 -0.03 -0.02 -0.04 3.06 3.32 2x4oE1 TYR 26 HB3 0.35 -0.02 0.12 -0.04 2.98 3.39 2x4oE1 TYR 26 HD2 0.16 -0.01 -0.12 -0.04 7.15 7.14 2x4oE1 TYR 26 HE2 0.11 -0.04 -0.20 -0.04 6.85 6.68 2x4oE1 VAL 27 H 0.07 0.55 0.34 -0.55 8.24 8.65 2x4oE1 VAL 27 HA -0.04 0.48 1.18 -0.75 4.13 4.99 2x4oE1 VAL 27 HB -0.12 0.03 -0.01 -0.04 2.12 1.98 2x4oE1 VAL 27 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.67 2x4oE1 VAL 27 HG23 0.06 -0.01 0.01 -0.04 0.95 0.98 2x4oE1 SER 28 H 0.00 0.52 0.29 -0.55 8.46 8.72 2x4oE1 SER 28 HA 0.19 0.27 1.08 -0.75 4.49 5.28 2x4oE1 SER 28 HB2 0.02 -0.06 0.06 -0.04 3.95 3.93 2x4oE1 SER 28 HB3 -0.47 -0.00 -0.23 -0.04 3.93 3.18 2x4oE1 GLY 29 H 0.10 0.24 0.07 -0.55 8.43 8.29 2x4oE1 GLY 29 HA2 0.05 -0.08 0.23 -0.51 4.01 3.70 2x4oE1 GLY 29 HA3 0.07 0.05 0.33 -0.51 4.01 3.95 2x4oE1 PHE 30 H -0.06 0.26 -0.22 -0.55 8.34 7.76 2x4oE1 PHE 30 HA -0.00 0.36 0.61 -0.75 4.62 4.83 2x4oE1 PHE 30 HB2 -0.42 0.06 0.04 -0.04 3.15 2.79 2x4oE1 PHE 30 HB3 -0.18 -0.05 -0.21 -0.04 3.06 2.58 2x4oE1 PHE 30 HD2 0.11 0.13 -0.31 -0.04 7.28 7.16 2x4oE1 PHE 30 HE2 0.03 0.10 -0.18 -0.04 7.38 7.29 2x4oE1 PHE 30 HZ 0.06 -0.02 -0.20 -0.04 7.32 7.12 2x4oE1 HIS 31 H 0.38 0.56 0.25 -0.55 8.41 9.05 2x4oE1 HIS 31 HA 0.44 -0.07 0.37 -0.75 4.63 4.62 2x4oE1 HIS 31 HB2 0.07 0.02 -0.45 -0.04 3.26 2.86 2x4oE1 HIS 31 HB3 0.13 -0.04 -0.14 -0.04 3.20 3.10 2x4oE1 HIS 31 HD2 -0.38 0.10 -0.04 -0.04 6.97 6.61 2x4oE1 HIS 31 HE1 0.04 -0.03 0.01 -0.04 7.75 7.72 2x4oE1 PRO 32 HA -0.15 0.12 0.34 -0.51 4.44 4.24 2x4oE1 PRO 32 HB2 0.00 -0.17 0.14 -0.04 2.28 2.22 2x4oE1 PRO 32 HB3 0.11 0.11 0.15 -0.04 2.02 2.35 2x4oE1 PRO 32 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.01 2x4oE1 PRO 32 HG3 0.03 0.08 0.10 -0.04 2.03 2.20 2x4oE1 PRO 32 HD2 0.12 0.10 0.58 -0.04 3.68 4.43 2x4oE1 PRO 32 HD3 0.19 0.26 0.16 -0.04 3.65 4.22 2x4oE1 SER 33 H -0.22 0.13 0.12 -0.55 8.46 7.95 2x4oE1 SER 33 HA -0.04 0.17 0.24 -0.75 4.49 4.10 2x4oE1 SER 33 HB2 -0.61 0.03 0.05 -0.04 3.95 3.38 2x4oE1 SER 33 HB3 -2.13 0.04 0.05 -0.04 3.93 1.85 2x4oE1 ASP 34 H -0.04 -0.02 -0.15 -0.55 8.40 7.64 2x4oE1 ASP 34 HA -0.04 0.00 0.42 -0.75 4.63 4.26 2x4oE1 ASP 34 HB2 -0.07 -0.02 0.08 -0.04 2.71 2.66 2x4oE1 ASP 34 HB3 -0.06 0.00 -0.03 -0.04 2.70 2.57 2x4oE1 ILE 35 H -0.03 0.24 0.26 -0.55 8.25 8.18 2x4oE1 ILE 35 HA -0.05 0.17 0.81 -0.75 4.18 4.37 2x4oE1 ILE 35 HB -0.18 0.06 -0.34 -0.04 1.89 1.38 2x4oE1 ILE 35 HG12 -0.25 -0.02 -0.24 -0.04 1.49 0.93 2x4oE1 ILE 35 HG13 -0.13 0.24 0.11 -0.04 1.21 1.40 2x4oE1 ILE 35 HG23 -0.15 0.01 -0.05 -0.04 0.93 0.69 2x4oE1 ILE 35 HD13 -0.80 -0.03 -0.14 -0.04 0.88 -0.13 2x4oE1 GLU 36 H -0.09 0.56 0.28 -0.55 8.60 8.81 2x4oE1 GLU 36 HA -0.10 0.15 0.96 -0.75 4.29 4.54 2x4oE1 GLU 36 HB2 -0.07 -0.07 0.15 -0.04 2.09 2.06 2x4oE1 GLU 36 HB3 -0.08 0.03 -0.02 -0.04 1.99 1.88 2x4oE1 GLU 36 HG2 -0.05 0.03 -0.02 -0.04 2.34 2.26 2x4oE1 GLU 36 HG3 -0.06 -0.04 -0.21 -0.04 2.34 1.99 2x4oE1 VAL 37 H -0.26 0.26 0.14 -0.55 8.24 7.83 2x4oE1 VAL 37 HA -0.28 0.31 1.00 -0.75 4.13 4.41 2x4oE1 VAL 37 HB -1.82 -0.01 0.03 -0.04 2.12 0.27 2x4oE1 VAL 37 HG13 -0.53 -0.01 -0.21 -0.04 0.97 0.19 2x4oE1 VAL 37 HG23 -0.36 -0.01 -0.30 -0.04 0.95 0.23 2x4oE1 ASP 38 H -0.17 0.74 0.31 -0.55 8.40 8.73 2x4oE1 ASP 38 HA -0.11 0.19 0.92 -0.75 4.63 4.87 2x4oE1 ASP 38 HB2 -0.07 -0.00 0.00 -0.04 2.71 2.59 2x4oE1 ASP 38 HB3 -0.05 -0.01 -0.09 -0.04 2.70 2.51 2x4oE1 LEU 39 H -0.04 0.23 0.16 -0.55 8.37 8.17 2x4oE1 LEU 39 HA -0.03 0.27 1.04 -0.75 4.35 4.88 2x4oE1 LEU 39 HB2 -0.03 -0.02 0.07 -0.04 1.64 1.63 2x4oE1 LEU 39 HB3 -0.05 0.03 -0.05 -0.04 1.64 1.54 2x4oE1 LEU 39 HG -0.03 -0.05 -0.23 -0.04 1.64 1.28 2x4oE1 LEU 39 HD13 -0.04 0.02 -0.26 -0.04 0.93 0.60 2x4oE1 LEU 39 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.62 2x4oE1 LEU 40 H 0.01 0.75 0.25 -0.55 8.37 8.84 2x4oE1 LEU 40 HA -0.01 0.31 0.68 -0.75 4.35 4.58 2x4oE1 LEU 40 HB2 0.00 -0.12 -0.11 -0.04 1.64 1.38 2x4oE1 LEU 40 HB3 -0.02 -0.08 -0.38 -0.04 1.64 1.12 2x4oE1 LEU 40 HG -0.01 0.02 -0.39 -0.04 1.64 1.21 2x4oE1 LEU 40 HD13 -0.01 0.02 -0.26 -0.04 0.93 0.64 2x4oE1 LEU 40 HD23 -0.02 0.03 -0.58 -0.04 0.89 0.28 2x4oE1 LYS 41 H -0.03 0.77 0.14 -0.55 8.42 8.74 2x4oE1 LYS 41 HA -0.43 0.23 0.98 -0.75 4.32 4.35 2x4oE1 LYS 41 HB2 0.03 -0.01 -0.02 -0.04 1.87 1.84 2x4oE1 LYS 41 HB3 -0.03 0.07 0.13 -0.04 1.79 1.91 2x4oE1 LYS 41 HG2 -0.16 0.02 -0.24 -0.04 1.46 1.04 2x4oE1 LYS 41 HG3 -0.50 -0.03 -0.03 -0.04 1.46 0.85 2x4oE1 LYS 41 HD2 0.14 -0.01 -0.02 -0.04 1.69 1.76 2x4oE1 LYS 41 HD3 0.02 0.02 -0.01 -0.04 1.68 1.66 2x4oE1 LYS 41 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 2x4oE1 LYS 41 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.97 2x4oE1 ASN 42 H -0.23 0.92 0.27 -0.55 8.53 8.94 2x4oE1 ASN 42 HA -0.07 0.02 0.36 -0.75 4.76 4.31 2x4oE1 ASN 42 HB2 -0.07 0.17 0.14 -0.04 2.88 3.08 2x4oE1 ASN 42 HB3 -0.05 0.02 0.23 -0.04 2.79 2.95 2x4oE1 ASN 42 HD21 -0.07 -0.05 0.02 -0.04 7.03 6.89 2x4oE1 ASN 42 HD22 -0.06 0.07 -0.07 -0.04 7.74 7.63 2x4oE1 GLY 43 H -0.04 0.07 -0.35 -0.55 8.43 7.55 2x4oE1 GLY 43 HA2 -0.02 -0.02 0.13 -0.51 4.01 3.59 2x4oE1 GLY 43 HA3 -0.02 0.10 0.13 -0.51 4.01 3.71 2x4oE1 GLU 44 H -0.04 0.33 -0.70 -0.55 8.60 7.65 2x4oE1 GLU 44 HA -0.02 0.16 0.98 -0.75 4.29 4.66 2x4oE1 GLU 44 HB2 -0.02 0.07 -0.05 -0.04 2.09 2.05 2x4oE1 GLU 44 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 2x4oE1 GLU 44 HG2 -0.01 0.07 -0.03 -0.04 2.34 2.33 2x4oE1 GLU 44 HG3 -0.01 -0.05 0.09 -0.04 2.34 2.33 2x4oE1 ARG 45 H -0.01 0.13 0.09 -0.55 8.46 8.11 2x4oE1 ARG 45 HA -0.01 0.13 0.33 -0.75 4.34 4.03 2x4oE1 ARG 45 HB2 -0.02 -0.01 0.04 -0.04 1.90 1.87 2x4oE1 ARG 45 HB3 -0.01 -0.03 0.08 -0.04 1.80 1.80 2x4oE1 ARG 45 HG2 -0.01 0.03 -0.47 -0.04 1.67 1.18 2x4oE1 ARG 45 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.60 2x4oE1 ARG 45 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.10 2x4oE1 ARG 45 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2x4oE1 ILE 46 H -0.00 0.53 0.32 -0.55 8.25 8.54 2x4oE1 ILE 46 HA 0.01 0.09 0.78 -0.75 4.18 4.30 2x4oE1 ILE 46 HB 0.00 -0.01 0.08 -0.04 1.89 1.92 2x4oE1 ILE 46 HG12 0.05 0.00 -0.06 -0.04 1.49 1.44 2x4oE1 ILE 46 HG13 0.03 0.13 -0.10 -0.04 1.21 1.22 2x4oE1 ILE 46 HG23 0.02 -0.03 -0.16 -0.04 0.93 0.72 2x4oE1 ILE 46 HD13 0.09 -0.01 -0.22 -0.04 0.88 0.70 2x4oE1 GLU 47 H 0.01 0.14 0.16 -0.55 8.60 8.37 2x4oE1 GLU 47 HA 0.00 0.10 0.37 -0.75 4.29 4.01 2x4oE1 GLU 47 HB2 0.01 -0.05 0.15 -0.04 2.09 2.16 2x4oE1 GLU 47 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 2x4oE1 GLU 47 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 2x4oE1 GLU 47 HG3 0.00 0.05 0.06 -0.04 2.34 2.41 2x4oE1 LYS 48 H 0.01 0.04 -0.09 -0.55 8.42 7.82 2x4oE1 LYS 48 HA -0.00 0.16 0.52 -0.75 4.32 4.24 2x4oE1 LYS 48 HB2 0.00 -0.02 0.22 -0.04 1.87 2.03 2x4oE1 LYS 48 HB3 0.00 0.01 0.16 -0.04 1.79 1.93 2x4oE1 LYS 48 HG2 0.00 0.06 -0.01 -0.04 1.46 1.47 2x4oE1 LYS 48 HG3 0.00 -0.08 0.02 -0.04 1.46 1.37 2x4oE1 LYS 48 HD2 0.01 0.00 0.03 -0.04 1.69 1.68 2x4oE1 LYS 48 HD3 0.01 -0.01 0.06 -0.04 1.68 1.70 2x4oE1 LYS 48 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2x4oE1 LYS 48 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 2x4oE1 VAL 49 H -0.01 0.50 0.16 -0.55 8.24 8.34 2x4oE1 VAL 49 HA -0.07 0.22 1.15 -0.75 4.13 4.68 2x4oE1 VAL 49 HB 0.04 0.03 0.09 -0.04 2.12 2.24 2x4oE1 VAL 49 HG13 0.07 0.01 -0.09 -0.04 0.97 0.91 2x4oE1 VAL 49 HG23 -0.00 -0.04 -0.24 -0.04 0.95 0.63 2x4oE1 GLU 50 H -0.38 0.50 0.38 -0.55 8.60 8.56 2x4oE1 GLU 50 HA -0.23 0.20 0.99 -0.75 4.29 4.49 2x4oE1 GLU 50 HB2 -0.76 -0.00 0.09 -0.04 2.09 1.38 2x4oE1 GLU 50 HB3 -0.39 0.01 0.14 -0.04 1.99 1.71 2x4oE1 GLU 50 HG2 -0.15 0.02 0.04 -0.04 2.34 2.21 2x4oE1 GLU 50 HG3 -0.13 -0.02 -0.29 -0.04 2.34 1.86 2x4oE1 HIS 51 H -0.59 0.27 0.28 -0.55 8.41 7.82 2x4oE1 HIS 51 HA -0.30 0.29 0.99 -0.75 4.63 4.86 2x4oE1 HIS 51 HB2 -0.83 -0.01 0.07 -0.04 3.26 2.45 2x4oE1 HIS 51 HB3 -1.28 -0.00 -0.07 -0.04 3.20 1.80 2x4oE1 HIS 51 HD2 -0.09 0.03 -0.03 -0.04 6.97 6.83 2x4oE1 HIS 51 HE1 -0.05 -0.07 0.03 -0.04 7.75 7.61 2x4oE1 SER 52 H 0.11 0.44 0.33 -0.55 8.46 8.80 2x4oE1 SER 52 HA 0.08 0.06 0.52 -0.75 4.49 4.40 2x4oE1 SER 52 HB2 0.10 0.03 0.17 -0.04 3.95 4.21 2x4oE1 SER 52 HB3 0.13 0.01 0.17 -0.04 3.93 4.20 2x4oE1 ASP 53 H 0.04 0.09 0.18 -0.55 8.40 8.16 2x4oE1 ASP 53 HA 0.07 0.10 0.72 -0.75 4.63 4.77 2x4oE1 ASP 53 HB2 0.01 -0.01 0.11 -0.04 2.71 2.78 2x4oE1 ASP 53 HB3 0.02 0.05 0.06 -0.04 2.70 2.79 2x4oE1 LEU 54 H 0.04 0.09 0.18 -0.55 8.37 8.13 2x4oE1 LEU 54 HA -0.00 0.09 0.41 -0.75 4.35 4.09 2x4oE1 LEU 54 HB2 -0.02 0.00 0.17 -0.04 1.64 1.75 2x4oE1 LEU 54 HB3 0.01 -0.04 0.15 -0.04 1.64 1.71 2x4oE1 LEU 54 HG 0.08 0.05 -0.18 -0.04 1.64 1.54 2x4oE1 LEU 54 HD13 -0.10 0.02 0.02 -0.04 0.93 0.83 2x4oE1 LEU 54 HD23 -0.34 -0.02 -0.01 -0.04 0.89 0.47 2x4oE1 SER 55 H -0.22 0.37 0.39 -0.55 8.46 8.45 2x4oE1 SER 55 HA -0.22 0.13 0.79 -0.75 4.49 4.44 2x4oE1 SER 55 HB2 -0.21 0.09 -0.06 -0.04 3.95 3.74 2x4oE1 SER 55 HB3 -0.85 -0.01 0.07 -0.04 3.93 3.10 2x4oE1 PHE 56 H -0.63 0.24 0.19 -0.55 8.34 7.59 2x4oE1 PHE 56 HA -0.13 0.13 0.80 -0.75 4.62 4.67 2x4oE1 PHE 56 HB2 -0.18 0.00 -0.31 -0.04 3.15 2.61 2x4oE1 PHE 56 HB3 -0.30 0.01 -0.32 -0.04 3.06 2.41 2x4oE1 PHE 56 HD2 0.05 0.09 -0.27 -0.04 7.28 7.12 2x4oE1 PHE 56 HE2 0.07 -0.00 -0.05 -0.04 7.38 7.35 2x4oE1 PHE 56 HZ 0.25 -0.02 -0.03 -0.04 7.32 7.48 2x4oE1 SER 57 H 0.20 0.60 0.11 -0.55 8.46 8.82 2x4oE1 SER 57 HA 0.13 0.22 0.70 -0.75 4.49 4.79 2x4oE1 SER 57 HB2 0.07 -0.05 0.07 -0.04 3.95 3.99 2x4oE1 SER 57 HB3 0.02 -0.15 0.19 -0.04 3.93 3.95 2x4oE1 LYS 58 H -0.05 0.17 0.16 -0.55 8.42 8.14 2x4oE1 LYS 58 HA -0.26 0.14 0.41 -0.75 4.32 3.86 2x4oE1 LYS 58 HB2 -0.10 0.02 0.14 -0.04 1.87 1.90 2x4oE1 LYS 58 HB3 -0.09 -0.02 0.10 -0.04 1.79 1.74 2x4oE1 LYS 58 HG2 -0.14 0.02 -0.11 -0.04 1.46 1.19 2x4oE1 LYS 58 HG3 -0.18 0.02 0.09 -0.04 1.46 1.36 2x4oE1 LYS 58 HD2 -0.07 0.00 0.02 -0.04 1.69 1.60 2x4oE1 LYS 58 HD3 -0.06 -0.01 0.00 -0.04 1.68 1.57 2x4oE1 LYS 58 HE2 -0.07 0.01 0.01 -0.04 2.99 2.89 2x4oE1 LYS 58 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.90 2x4oE1 ASP 59 H -0.08 0.02 -0.22 -0.55 8.40 7.57 2x4oE1 ASP 59 HA -0.11 0.21 0.60 -0.75 4.63 4.58 2x4oE1 ASP 59 HB2 0.01 0.07 0.14 -0.04 2.71 2.89 2x4oE1 ASP 59 HB3 -0.02 0.01 0.05 -0.04 2.70 2.69 2x4oE1 TRP 60 H -0.24 0.44 -0.71 -0.55 7.97 6.92 2x4oE1 TRP 60 HA -0.21 0.11 0.21 -0.75 4.62 3.97 2x4oE1 TRP 60 HB2 -0.23 0.22 0.14 -0.04 3.23 3.32 2x4oE1 TRP 60 HB3 -0.35 -0.06 0.10 -0.04 3.23 2.89 2x4oE1 TRP 60 HD1 -0.11 0.04 -0.21 -0.04 7.22 6.91 2x4oE1 TRP 60 HE1 -0.06 -0.03 -0.04 -0.04 10.20 10.04 2x4oE1 TRP 60 HE3 -0.86 -0.02 -0.01 -0.04 7.59 6.66 2x4oE1 TRP 60 HZ2 -0.02 -0.02 -0.01 -0.04 7.44 7.34 2x4oE1 TRP 60 HZ3 -0.10 -0.02 -0.02 -0.04 7.13 6.94 2x4oE1 TRP 60 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 2x4oE1 SER 61 H 0.02 -0.07 -0.58 -0.55 8.46 7.28 2x4oE1 SER 61 HA -0.05 0.24 0.48 -0.75 4.49 4.42 2x4oE1 SER 61 HB2 0.01 -0.00 -0.30 -0.04 3.95 3.62 2x4oE1 SER 61 HB3 0.03 0.09 -0.14 -0.04 3.93 3.87 2x4oE1 PHE 62 H -0.31 0.72 0.26 -0.55 8.34 8.46 2x4oE1 PHE 62 HA -0.12 0.19 0.62 -0.75 4.62 4.56 2x4oE1 PHE 62 HB2 -1.60 0.00 -0.01 -0.04 3.15 1.50 2x4oE1 PHE 62 HB3 -0.54 0.03 0.05 -0.04 3.06 2.55 2x4oE1 PHE 62 HD2 -0.23 0.14 -0.17 -0.04 7.28 6.97 2x4oE1 PHE 62 HE2 -0.50 -0.07 -0.04 -0.04 7.38 6.72 2x4oE1 PHE 62 HZ -0.19 -0.02 -0.00 -0.04 7.32 7.06 2x4oE1 TYR 63 H -0.18 0.63 0.34 -0.55 8.29 8.53 2x4oE1 TYR 63 HA 0.18 0.28 0.70 -0.75 4.56 4.96 2x4oE1 TYR 63 HB2 -0.03 0.06 0.05 -0.04 3.06 3.09 2x4oE1 TYR 63 HB3 0.02 -0.11 0.04 -0.04 2.98 2.89 2x4oE1 TYR 63 HD2 0.19 -0.01 -0.30 -0.04 7.15 6.98 2x4oE1 TYR 63 HE2 0.05 0.05 -0.26 -0.04 6.85 6.65 2x4oE1 LEU 64 H 0.31 0.75 0.34 -0.55 8.37 9.23 2x4oE1 LEU 64 HA 0.23 0.11 0.72 -0.75 4.35 4.65 2x4oE1 LEU 64 HB2 0.35 0.00 0.02 -0.04 1.64 1.97 2x4oE1 LEU 64 HB3 0.11 0.02 -0.10 -0.04 1.64 1.63 2x4oE1 LEU 64 HG 0.26 -0.02 -0.34 -0.04 1.64 1.50 2x4oE1 LEU 64 HD13 0.18 0.00 -0.07 -0.04 0.93 1.01 2x4oE1 LEU 64 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 2x4oE1 LEU 65 H 0.24 0.12 0.15 -0.55 8.37 8.33 2x4oE1 LEU 65 HA 0.41 0.26 1.04 -0.75 4.35 5.31 2x4oE1 LEU 65 HB2 0.31 0.01 0.01 -0.04 1.64 1.94 2x4oE1 LEU 65 HB3 0.21 -0.09 0.14 -0.04 1.64 1.86 2x4oE1 LEU 65 HG 0.27 0.04 -0.43 -0.04 1.64 1.48 2x4oE1 LEU 65 HD13 0.17 0.03 -0.14 -0.04 0.93 0.95 2x4oE1 LEU 65 HD23 -0.08 -0.01 -0.12 -0.04 0.89 0.64 2x4oE1 TYR 66 H 0.38 0.75 0.31 -0.55 8.29 9.19 2x4oE1 TYR 66 HA 0.09 0.29 1.16 -0.75 4.56 5.34 2x4oE1 TYR 66 HB2 0.03 0.01 0.16 -0.04 3.06 3.22 2x4oE1 TYR 66 HB3 -0.01 0.01 -0.00 -0.04 2.98 2.94 2x4oE1 TYR 66 HD2 0.03 0.04 -0.12 -0.04 7.15 7.06 2x4oE1 TYR 66 HE2 -0.05 0.00 -0.07 -0.04 6.85 6.70 2x4oE1 TYR 67 H -0.25 0.68 0.35 -0.55 8.29 8.53 2x4oE1 TYR 67 HA -0.01 0.38 0.99 -0.75 4.56 5.16 2x4oE1 TYR 67 HB2 0.08 -0.03 -0.03 -0.04 3.06 3.04 2x4oE1 TYR 67 HB3 -0.02 0.01 -0.30 -0.04 2.98 2.62 2x4oE1 TYR 67 HD2 0.08 -0.01 -0.38 -0.04 7.15 6.79 2x4oE1 TYR 67 HE2 -0.03 -0.02 -0.20 -0.04 6.85 6.56 2x4oE1 THR 68 H 0.15 0.51 0.35 -0.55 8.28 8.74 2x4oE1 THR 68 HA 0.12 0.10 0.73 -0.75 4.39 4.58 2x4oE1 THR 68 HB -0.02 0.03 -0.04 -0.04 4.32 4.25 2x4oE1 THR 68 HG23 -0.13 -0.02 -0.12 -0.04 1.22 0.91 2x4oE1 GLU 69 H -0.00 0.16 0.22 -0.55 8.60 8.43 2x4oE1 GLU 69 HA -0.76 0.20 0.86 -0.75 4.29 3.84 2x4oE1 GLU 69 HB2 -0.13 -0.02 0.22 -0.04 2.09 2.12 2x4oE1 GLU 69 HB3 -0.21 -0.00 0.02 -0.04 1.99 1.76 2x4oE1 GLU 69 HG2 -0.77 0.06 0.11 -0.04 2.34 1.70 2x4oE1 GLU 69 HG3 -1.05 -0.03 0.06 -0.04 2.34 1.28 2x4oE1 PHE 70 H -0.09 0.69 0.34 -0.55 8.34 8.72 2x4oE1 PHE 70 HA -0.14 0.07 0.34 -0.75 4.62 4.14 2x4oE1 PHE 70 HB2 -0.20 -0.02 0.03 -0.04 3.15 2.91 2x4oE1 PHE 70 HB3 -0.24 0.10 -0.35 -0.04 3.06 2.53 2x4oE1 PHE 70 HD2 -0.58 -0.00 -0.31 -0.04 7.28 6.35 2x4oE1 PHE 70 HE2 -0.65 0.02 -0.40 -0.04 7.38 6.31 2x4oE1 PHE 70 HZ -1.14 0.01 -0.15 -0.04 7.32 6.01 2x4oE1 THR 71 H -0.08 0.20 0.04 -0.55 8.28 7.89 2x4oE1 THR 71 HA -0.45 0.38 0.76 -0.75 4.39 4.32 2x4oE1 THR 71 HB -0.07 -0.04 0.04 -0.04 4.32 4.21 2x4oE1 THR 71 HG23 -0.09 0.04 -0.29 -0.04 1.22 0.84 2x4oE1 PRO 72 HA 0.19 0.04 0.42 -0.51 4.44 4.58 2x4oE1 PRO 72 HB2 0.11 -0.05 -0.18 -0.04 2.28 2.12 2x4oE1 PRO 72 HB3 0.45 0.07 -0.04 -0.04 2.02 2.46 2x4oE1 PRO 72 HG2 -0.07 -0.01 0.01 -0.04 2.03 1.92 2x4oE1 PRO 72 HG3 -0.54 0.02 -0.06 -0.04 2.03 1.40 2x4oE1 PRO 72 HD2 -0.29 0.35 0.23 -0.04 3.68 3.92 2x4oE1 PRO 72 HD3 -1.00 0.21 -0.00 -0.04 3.65 2.81 2x4oE1 THR 73 H 0.27 0.20 0.25 -0.55 8.28 8.45 2x4oE1 THR 73 HA 0.08 0.18 0.90 -0.75 4.39 4.79 2x4oE1 THR 73 HB 0.07 -0.02 0.16 -0.04 4.32 4.48 2x4oE1 THR 73 HG23 0.07 0.07 -0.06 -0.04 1.22 1.26 2x4oE1 GLU 74 H 0.06 0.17 0.14 -0.55 8.60 8.42 2x4oE1 GLU 74 HA 0.06 0.10 0.27 -0.75 4.29 3.97 2x4oE1 GLU 74 HB2 0.03 -0.00 0.14 -0.04 2.09 2.22 2x4oE1 GLU 74 HB3 0.03 -0.00 0.06 -0.04 1.99 2.04 2x4oE1 GLU 74 HG2 0.02 0.04 0.08 -0.04 2.34 2.44 2x4oE1 GLU 74 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 2x4oE1 LYS 75 H 0.07 -0.09 -0.35 -0.55 8.42 7.49 2x4oE1 LYS 75 HA 0.04 0.29 0.91 -0.75 4.32 4.81 2x4oE1 LYS 75 HB2 0.03 -0.06 0.01 -0.04 1.87 1.81 2x4oE1 LYS 75 HB3 0.02 0.02 0.04 -0.04 1.79 1.83 2x4oE1 LYS 75 HG2 0.02 0.11 -0.11 -0.04 1.46 1.44 2x4oE1 LYS 75 HG3 0.02 -0.06 -0.14 -0.04 1.46 1.24 2x4oE1 LYS 75 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 2x4oE1 LYS 75 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2x4oE1 LYS 75 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 2x4oE1 LYS 75 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 2x4oE1 ASP 76 H 0.12 -0.02 -0.10 -0.55 8.40 7.85 2x4oE1 ASP 76 HA -0.01 0.08 0.64 -0.75 4.63 4.58 2x4oE1 ASP 76 HB2 0.25 -0.11 0.17 -0.04 2.71 2.98 2x4oE1 ASP 76 HB3 -0.03 0.04 -0.05 -0.04 2.70 2.63 2x4oE1 GLU 77 H -0.11 0.12 0.23 -0.55 8.60 8.29 2x4oE1 GLU 77 HA 0.17 0.25 1.03 -0.75 4.29 4.99 2x4oE1 GLU 77 HB2 -0.02 -0.07 0.14 -0.04 2.09 2.10 2x4oE1 GLU 77 HB3 0.04 0.02 -0.01 -0.04 1.99 2.00 2x4oE1 GLU 77 HG2 0.07 0.07 -0.04 -0.04 2.34 2.40 2x4oE1 GLU 77 HG3 0.03 0.12 -0.19 -0.04 2.34 2.26 2x4oE1 TYR 78 H 0.43 0.26 0.23 -0.55 8.29 8.66 2x4oE1 TYR 78 HA 0.06 0.38 1.15 -0.75 4.56 5.39 2x4oE1 TYR 78 HB2 0.19 -0.04 0.06 -0.04 3.06 3.23 2x4oE1 TYR 78 HB3 -0.12 0.07 0.03 -0.04 2.98 2.92 2x4oE1 TYR 78 HD2 0.16 0.08 -0.15 -0.04 7.15 7.19 2x4oE1 TYR 78 HE2 0.16 -0.01 -0.12 -0.04 6.85 6.84 2x4oE1 ALA 79 H 0.10 0.54 0.36 -0.55 8.40 8.86 2x4oE1 ALA 79 HA 0.14 0.18 0.86 -0.75 4.34 4.76 2x4oE1 ALA 79 HB3 0.05 -0.01 -0.20 -0.04 1.41 1.21 2x4oE1 CYS 80 H 0.05 0.69 0.28 -0.55 8.50 8.98 2x4oE1 CYS 80 HA -0.02 0.27 1.03 -0.75 4.58 5.10 2x4oE1 CYS 80 HB2 0.00 -0.01 -0.05 -0.04 2.97 2.87 2x4oE1 CYS 80 HB3 0.02 -0.03 0.09 -0.04 2.97 3.01 2x4oE1 ARG 81 H -0.05 0.74 0.26 -0.55 8.46 8.85 2x4oE1 ARG 81 HA -0.03 0.37 1.05 -0.75 4.34 4.98 2x4oE1 ARG 81 HB2 -0.03 -0.05 -0.12 -0.04 1.90 1.66 2x4oE1 ARG 81 HB3 -0.05 -0.06 0.04 -0.04 1.80 1.69 2x4oE1 ARG 81 HG2 -0.05 -0.03 -0.42 -0.04 1.67 1.13 2x4oE1 ARG 81 HG3 -0.03 0.06 -0.26 -0.04 1.67 1.40 2x4oE1 ARG 81 HD2 -0.03 0.01 -0.17 -0.04 3.22 3.00 2x4oE1 ARG 81 HD3 -0.02 0.00 -0.16 -0.04 3.22 3.00 2x4oE1 VAL 82 H -0.05 0.78 0.32 -0.55 8.24 8.74 2x4oE1 VAL 82 HA -0.13 0.33 1.18 -0.75 4.13 4.75 2x4oE1 VAL 82 HB -0.06 -0.02 0.08 -0.04 2.12 2.08 2x4oE1 VAL 82 HG13 -0.14 -0.00 -0.22 -0.04 0.97 0.57 2x4oE1 VAL 82 HG23 -0.10 -0.01 -0.28 -0.04 0.95 0.51 2x4oE1 ASN 83 H -0.09 0.75 0.36 -0.55 8.53 9.00 2x4oE1 ASN 83 HA -0.02 0.17 1.02 -0.75 4.76 5.18 2x4oE1 ASN 83 HB2 -0.04 -0.03 -0.06 -0.04 2.88 2.71 2x4oE1 ASN 83 HB3 -0.05 -0.08 0.04 -0.04 2.79 2.67 2x4oE1 ASN 83 HD21 -0.02 0.07 -0.10 -0.04 7.03 6.93 2x4oE1 ASN 83 HD22 -0.03 -0.06 -0.09 -0.04 7.74 7.52 2x4oE1 HIS 84 H 0.04 0.40 0.19 -0.55 8.41 8.50 2x4oE1 HIS 84 HA -0.05 0.18 0.69 -0.75 4.63 4.70 2x4oE1 HIS 84 HB2 -0.12 0.08 -0.27 -0.04 3.26 2.92 2x4oE1 HIS 84 HB3 -0.03 -0.04 -0.06 -0.04 3.20 3.03 2x4oE1 HIS 84 HD2 -0.09 0.09 -0.02 -0.04 6.97 6.91 2x4oE1 HIS 84 HE1 0.15 0.25 -0.02 -0.04 7.75 8.09 2x4oE1 VAL 85 H -0.73 0.24 0.14 -0.55 8.24 7.34 2x4oE1 VAL 85 HA -0.08 0.13 0.41 -0.75 4.13 3.84 2x4oE1 VAL 85 HB -0.18 -0.03 0.12 -0.04 2.12 1.99 2x4oE1 VAL 85 HG13 -0.21 0.02 0.00 -0.04 0.97 0.73 2x4oE1 VAL 85 HG23 -0.03 0.01 0.01 -0.04 0.95 0.90 2x4oE1 THR 86 H 0.43 0.04 -0.27 -0.55 8.28 7.93 2x4oE1 THR 86 HA 0.10 0.13 0.36 -0.75 4.39 4.23 2x4oE1 THR 86 HB 0.12 -0.01 0.00 -0.04 4.32 4.40 2x4oE1 THR 86 HG23 0.26 -0.01 -0.25 -0.04 1.22 1.18 2x4oE1 LEU 87 H 0.10 0.31 -0.56 -0.55 8.37 7.67 2x4oE1 LEU 87 HA 0.04 0.09 0.86 -0.75 4.35 4.59 2x4oE1 LEU 87 HB2 0.04 -0.04 0.06 -0.04 1.64 1.66 2x4oE1 LEU 87 HB3 0.02 0.22 0.06 -0.04 1.64 1.91 2x4oE1 LEU 87 HG 0.08 -0.13 -0.13 -0.04 1.64 1.42 2x4oE1 LEU 87 HD13 0.00 -0.03 0.00 -0.04 0.93 0.87 2x4oE1 LEU 87 HD23 0.03 0.04 -0.08 -0.04 0.89 0.83 2x4oE1 SER 88 H 0.02 0.11 0.14 -0.55 8.46 8.19 2x4oE1 SER 88 HA 0.01 0.12 0.48 -0.75 4.49 4.35 2x4oE1 SER 88 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 2x4oE1 SER 88 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 2x4oE1 GLN 89 H 0.01 0.12 -0.04 -0.55 8.47 8.01 2x4oE1 GLN 89 HA -0.00 0.19 0.69 -0.75 4.36 4.48 2x4oE1 GLN 89 HB2 -0.00 0.02 0.09 -0.04 2.15 2.21 2x4oE1 GLN 89 HB3 0.00 -0.05 -0.15 -0.04 2.02 1.78 2x4oE1 GLN 89 HG2 0.00 -0.11 -0.11 -0.04 2.40 2.14 2x4oE1 GLN 89 HG3 0.00 0.27 -0.21 -0.04 2.39 2.41 2x4oE1 GLN 89 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 2x4oE1 GLN 89 HE22 0.00 0.07 -0.02 -0.04 7.69 7.70 2x4oE1 PRO 90 HA -0.01 0.12 0.52 -0.51 4.44 4.56 2x4oE1 PRO 90 HB2 -0.02 -0.02 -0.11 -0.04 2.28 2.10 2x4oE1 PRO 90 HB3 -0.03 0.00 -0.13 -0.04 2.02 1.83 2x4oE1 PRO 90 HG2 -0.02 0.02 0.00 -0.04 2.03 1.99 2x4oE1 PRO 90 HG3 -0.02 0.03 0.00 -0.04 2.03 2.01 2x4oE1 PRO 90 HD2 -0.01 0.08 0.15 -0.04 3.68 3.86 2x4oE1 PRO 90 HD3 -0.01 0.16 0.17 -0.04 3.65 3.93 2x4oE1 LYS 91 H -0.02 0.70 0.39 -0.55 8.42 8.94 2x4oE1 LYS 91 HA -0.00 0.15 0.95 -0.75 4.32 4.67 2x4oE1 LYS 91 HB2 0.00 0.04 0.09 -0.04 1.87 1.96 2x4oE1 LYS 91 HB3 -0.01 -0.03 0.12 -0.04 1.79 1.83 2x4oE1 LYS 91 HG2 0.01 0.03 -0.19 -0.04 1.46 1.27 2x4oE1 LYS 91 HG3 0.01 -0.00 0.05 -0.04 1.46 1.47 2x4oE1 LYS 91 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2x4oE1 LYS 91 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 2x4oE1 LYS 91 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2x4oE1 LYS 91 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 2x4oE1 ILE 92 H 0.01 0.21 0.17 -0.55 8.25 8.09 2x4oE1 ILE 92 HA 0.00 0.29 0.99 -0.75 4.18 4.71 2x4oE1 ILE 92 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 2x4oE1 ILE 92 HG12 -0.00 -0.02 -0.29 -0.04 1.49 1.14 2x4oE1 ILE 92 HG13 0.00 0.02 -0.08 -0.04 1.21 1.11 2x4oE1 ILE 92 HG23 0.02 -0.02 -0.24 -0.04 0.93 0.64 2x4oE1 ILE 92 HD13 -0.01 -0.00 -0.19 -0.04 0.88 0.64 2x4oE1 VAL 93 H 0.03 0.70 0.28 -0.55 8.24 8.69 2x4oE1 VAL 93 HA 0.05 0.18 0.96 -0.75 4.13 4.56 2x4oE1 VAL 93 HB 0.07 -0.07 0.06 -0.04 2.12 2.13 2x4oE1 VAL 93 HG13 0.08 0.06 -0.03 -0.04 0.97 1.03 2x4oE1 VAL 93 HG23 0.04 0.03 -0.18 -0.04 0.95 0.79 2x4oE1 LYS 94 H 0.07 0.16 0.09 -0.55 8.42 8.18 2x4oE1 LYS 94 HA 0.13 0.06 0.66 -0.75 4.32 4.41 2x4oE1 LYS 94 HB2 0.06 -0.02 0.01 -0.04 1.87 1.88 2x4oE1 LYS 94 HB3 0.09 0.11 0.00 -0.04 1.79 1.95 2x4oE1 LYS 94 HG2 0.06 -0.02 -0.07 -0.04 1.46 1.38 2x4oE1 LYS 94 HG3 0.04 -0.00 -0.00 -0.04 1.46 1.46 2x4oE1 LYS 94 HD2 0.03 0.01 -0.02 -0.04 1.69 1.66 2x4oE1 LYS 94 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 2x4oE1 LYS 94 HE2 0.02 0.01 -0.02 -0.04 2.99 2.97 2x4oE1 LYS 94 HE3 0.02 0.00 -0.03 -0.04 2.99 2.95 2x4oE1 TRP 95 H 0.34 0.75 0.35 -0.55 7.97 8.86 2x4oE1 TRP 95 HA 0.07 0.12 0.61 -0.75 4.62 4.66 2x4oE1 TRP 95 HB2 0.06 -0.02 -0.06 -0.04 3.23 3.17 2x4oE1 TRP 95 HB3 0.14 -0.05 0.18 -0.04 3.23 3.46 2x4oE1 TRP 95 HD1 0.10 0.18 -0.30 -0.04 7.22 7.16 2x4oE1 TRP 95 HE1 0.14 -0.03 -0.04 -0.04 10.20 10.23 2x4oE1 TRP 95 HE3 0.30 -0.06 0.00 -0.04 7.59 7.79 2x4oE1 TRP 95 HZ2 0.17 0.05 0.03 -0.04 7.44 7.65 2x4oE1 TRP 95 HZ3 0.30 0.02 -0.04 -0.04 7.13 7.37 2x4oE1 TRP 95 HH2 0.15 -0.01 -0.04 -0.04 7.19 7.24 2x4oE1 ASP 96 H 0.04 0.30 0.09 -0.55 8.40 8.29 2x4oE1 ASP 96 HA -0.24 0.11 0.87 -0.75 4.63 4.61 2x4oE1 ASP 96 HB2 -0.03 0.06 0.05 -0.04 2.71 2.74 2x4oE1 ASP 96 HB3 -0.05 0.06 0.17 -0.04 2.70 2.84 2x4oE1 ARG 97 H -0.81 0.24 -0.02 -0.55 8.46 7.32 2x4oE1 ARG 97 HA -1.10 0.07 0.26 -0.75 4.34 2.82 2x4oE1 ARG 97 HB2 -0.91 -0.01 0.08 -0.04 1.90 1.02 2x4oE1 ARG 97 HB3 -2.53 0.01 0.03 -0.04 1.80 -0.74 2x4oE1 ARG 97 HG2 -0.41 0.06 -0.00 -0.04 1.67 1.27 2x4oE1 ARG 97 HG3 -0.39 -0.09 -0.07 -0.04 1.67 1.08 2x4oE1 ARG 97 HD2 -0.13 -0.01 -0.12 -0.04 3.22 2.92 2x4oE1 ARG 97 HD3 -0.17 0.04 -0.20 -0.04 3.22 2.85 2x4oE1 ASP 98 H -0.26 -0.07 -0.45 -0.55 8.40 7.06 2x4oE1 ASP 98 HA -0.09 0.15 0.66 -0.75 4.63 4.60 2x4oE1 ASP 98 HB2 -0.11 -0.01 0.07 -0.04 2.71 2.62 2x4oE1 ASP 98 HB3 -0.06 -0.48 0.22 -0.04 2.70 2.34 2x4oE1 MET 99 H -0.04 0.09 0.01 -0.55 8.47 7.99 2x4oE1 MET 99 HA -0.01 0.01 0.19 -0.75 4.52 3.96 2x4oE1 MET 99 HB2 0.00 0.43 0.03 -0.04 2.15 2.57 2x4oE1 MET 99 HB3 0.01 -0.02 0.11 -0.04 2.03 2.09 2x4oE1 MET 99 HG2 -0.01 -0.03 0.01 -0.04 2.63 2.56 2x4oE1 MET 99 HG3 -0.04 -0.13 -0.21 -0.04 2.56 2.15 2x4oE1 MET 99 HE3 0.02 -0.02 0.03 -0.04 2.10 2.10