============================================================================= 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 0.544 -4.218 27.761 -99.200 -91.000 HIS 14 0.900 -6.165 -1.358 19.157 -99.200 -91.000 PHE 23 1.000 -0.659 -7.720 16.863 -99.200 -91.000 TYR 27 0.840 7.310 -2.837 29.015 -99.200 -91.000 PHE 31 1.000 14.584 -8.256 31.449 -99.200 -91.000 HIS 32 0.900 21.998 -6.244 34.131 -99.200 -91.000 HIS 52 0.900 12.252 -11.321 21.300 -99.200 -91.000 PHE 57 1.000 20.829 0.037 27.532 -99.200 -91.000 TRP 61 1.040 23.716 1.862 33.427 -99.200 -91.000 TRP6 61 1.020 24.348 2.482 31.239 -99.200 -91.000 PHE 63 1.000 19.925 -5.610 29.644 -99.200 -91.000 TYR 64 0.840 12.797 -0.861 27.307 -99.200 -91.000 TYR 67 0.840 9.560 -12.082 24.967 -99.200 -91.000 TYR 68 0.840 5.391 -8.054 18.847 -99.200 -91.000 PHE 71 1.000 -5.922 -11.104 22.421 -99.200 -91.000 TYR 79 0.840 -5.548 -15.743 25.046 -99.200 -91.000 HIS 85 0.900 16.064 -12.101 35.621 -99.200 -91.000 TRP 96 1.040 -5.688 -9.910 28.875 -99.200 -91.000 TRP6 96 1.020 -7.430 -10.696 27.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4pE1 MET 0 HA -0.00 -0.08 0.14 -0.75 4.52 3.82 2x4pE1 MET 0 HB2 0.02 0.01 -0.00 -0.04 2.15 2.14 2x4pE1 MET 0 HB3 0.02 -0.00 0.09 -0.04 2.03 2.10 2x4pE1 MET 0 HG2 -0.01 -0.04 0.06 -0.04 2.63 2.61 2x4pE1 MET 0 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 2x4pE1 MET 0 HE3 0.05 0.00 0.04 -0.04 2.10 2.15 2x4pE1 ILE 1 H -0.02 0.02 0.07 -0.55 8.25 7.77 2x4pE1 ILE 1 HA 0.01 0.07 0.54 -0.75 4.18 4.04 2x4pE1 ILE 1 HB -0.13 -0.04 0.06 -0.04 1.89 1.74 2x4pE1 ILE 1 HG12 -0.04 0.03 0.00 -0.04 1.49 1.44 2x4pE1 ILE 1 HG13 -0.09 -0.03 0.04 -0.04 1.21 1.09 2x4pE1 ILE 1 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.68 2x4pE1 ILE 1 HD13 -0.12 0.00 -0.02 -0.04 0.88 0.71 2x4pE1 GLN 2 H 0.07 0.13 0.02 -0.55 8.47 8.14 2x4pE1 GLN 2 HA 0.20 0.35 0.58 -0.75 4.36 4.75 2x4pE1 GLN 2 HB2 0.07 -0.01 0.03 -0.04 2.15 2.20 2x4pE1 GLN 2 HB3 0.12 -0.05 0.03 -0.04 2.02 2.08 2x4pE1 GLN 2 HG2 0.11 0.00 0.15 -0.04 2.40 2.62 2x4pE1 GLN 2 HG3 0.07 0.11 -0.43 -0.04 2.39 2.10 2x4pE1 GLN 2 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2x4pE1 GLN 2 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.62 2x4pE1 ARG 3 H 0.24 0.21 0.21 -0.55 8.46 8.57 2x4pE1 ARG 3 HA 0.10 0.13 0.90 -0.75 4.34 4.72 2x4pE1 ARG 3 HB2 0.15 -0.03 0.00 -0.04 1.90 1.98 2x4pE1 ARG 3 HB3 0.09 0.08 0.13 -0.04 1.80 2.05 2x4pE1 ARG 3 HG2 0.07 0.01 -0.08 -0.04 1.67 1.63 2x4pE1 ARG 3 HG3 0.12 -0.10 -0.08 -0.04 1.67 1.58 2x4pE1 ARG 3 HD2 0.11 -0.02 -0.24 -0.04 3.22 3.03 2x4pE1 ARG 3 HD3 0.07 0.02 -0.08 -0.04 3.22 3.18 2x4pE1 THR 4 H 0.07 0.12 0.18 -0.55 8.28 8.09 2x4pE1 THR 4 HA 0.01 0.10 0.64 -0.75 4.39 4.39 2x4pE1 THR 4 HB 0.04 -0.02 0.00 -0.04 4.32 4.30 2x4pE1 THR 4 HG23 0.03 0.01 -0.10 -0.04 1.22 1.13 2x4pE1 PRO 5 HA 0.12 0.18 0.16 -0.51 4.44 4.39 2x4pE1 PRO 5 HB2 -0.10 0.01 -0.17 -0.04 2.28 1.97 2x4pE1 PRO 5 HB3 -0.19 -0.02 -0.08 -0.04 2.02 1.68 2x4pE1 PRO 5 HG2 -0.20 -0.00 -0.10 -0.04 2.03 1.68 2x4pE1 PRO 5 HG3 -0.61 0.04 -0.04 -0.04 2.03 1.38 2x4pE1 PRO 5 HD2 -0.06 0.08 0.05 -0.04 3.68 3.71 2x4pE1 PRO 5 HD3 -0.23 0.08 0.16 -0.04 3.65 3.62 2x4pE1 LYS 6 H 0.07 0.75 0.40 -0.55 8.42 9.08 2x4pE1 LYS 6 HA 0.03 0.10 0.77 -0.75 4.32 4.47 2x4pE1 LYS 6 HB2 0.04 -0.08 0.08 -0.04 1.87 1.87 2x4pE1 LYS 6 HB3 0.05 -0.01 0.01 -0.04 1.79 1.79 2x4pE1 LYS 6 HG2 0.04 -0.02 0.03 -0.04 1.46 1.47 2x4pE1 LYS 6 HG3 0.04 0.15 -0.01 -0.04 1.46 1.60 2x4pE1 LYS 6 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.62 2x4pE1 LYS 6 HD3 0.04 -0.05 -0.06 -0.04 1.68 1.57 2x4pE1 LYS 6 HE2 0.03 0.04 0.00 -0.04 2.99 3.03 2x4pE1 LYS 6 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.90 2x4pE1 ILE 7 H 0.04 0.19 0.11 -0.55 8.25 8.05 2x4pE1 ILE 7 HA 0.05 0.32 1.11 -0.75 4.18 4.91 2x4pE1 ILE 7 HB 0.04 -0.03 0.03 -0.04 1.89 1.89 2x4pE1 ILE 7 HG12 -0.03 0.00 -0.26 -0.04 1.49 1.17 2x4pE1 ILE 7 HG13 -0.01 -0.03 -0.67 -0.04 1.21 0.46 2x4pE1 ILE 7 HG23 0.05 -0.01 -0.29 -0.04 0.93 0.64 2x4pE1 ILE 7 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.71 2x4pE1 GLN 8 H 0.18 0.69 0.23 -0.55 8.47 9.03 2x4pE1 GLN 8 HA 0.17 0.15 0.96 -0.75 4.36 4.88 2x4pE1 GLN 8 HB2 0.37 -0.03 0.11 -0.04 2.15 2.56 2x4pE1 GLN 8 HB3 0.19 0.01 -0.08 -0.04 2.02 2.11 2x4pE1 GLN 8 HG2 0.10 0.08 -0.13 -0.04 2.40 2.41 2x4pE1 GLN 8 HG3 0.17 -0.02 -0.29 -0.04 2.39 2.21 2x4pE1 GLN 8 HE21 0.02 -0.01 -0.08 -0.04 6.97 6.86 2x4pE1 GLN 8 HE22 0.22 -0.01 -0.13 -0.04 7.69 7.74 2x4pE1 VAL 9 H 0.23 0.21 0.11 -0.55 8.24 8.24 2x4pE1 VAL 9 HA 0.13 0.36 1.08 -0.75 4.13 4.95 2x4pE1 VAL 9 HB 0.26 0.01 -0.03 -0.04 2.12 2.31 2x4pE1 VAL 9 HG13 0.07 -0.00 -0.21 -0.04 0.97 0.78 2x4pE1 VAL 9 HG23 0.11 0.03 -0.23 -0.04 0.95 0.82 2x4pE1 TYR 10 H -0.19 0.63 0.30 -0.55 8.29 8.48 2x4pE1 TYR 10 HA 0.36 0.06 0.66 -0.75 4.56 4.88 2x4pE1 TYR 10 HB2 0.13 0.08 0.02 -0.04 3.06 3.25 2x4pE1 TYR 10 HB3 0.14 0.07 -0.33 -0.04 2.98 2.82 2x4pE1 TYR 10 HD2 0.05 0.08 -0.50 -0.04 7.15 6.75 2x4pE1 TYR 10 HE2 0.04 -0.02 -0.12 -0.04 6.85 6.70 2x4pE1 SER 11 H 0.38 0.15 0.13 -0.55 8.46 8.57 2x4pE1 SER 11 HA -0.21 0.24 1.08 -0.75 4.49 4.85 2x4pE1 SER 11 HB2 0.27 -0.03 0.14 -0.04 3.95 4.29 2x4pE1 SER 11 HB3 0.03 -0.10 0.05 -0.04 3.93 3.87 2x4pE1 ARG 12 H 0.07 0.30 0.30 -0.55 8.46 8.57 2x4pE1 ARG 12 HA -0.03 0.06 0.43 -0.75 4.34 4.05 2x4pE1 ARG 12 HB2 -0.06 -0.02 0.13 -0.04 1.90 1.91 2x4pE1 ARG 12 HB3 -0.07 -0.13 0.21 -0.04 1.80 1.77 2x4pE1 ARG 12 HG2 -1.05 0.03 -0.23 -0.04 1.67 0.39 2x4pE1 ARG 12 HG3 -0.27 0.01 -0.00 -0.04 1.67 1.37 2x4pE1 ARG 12 HD2 -0.05 -0.02 -0.03 -0.04 3.22 3.08 2x4pE1 ARG 12 HD3 -0.18 0.01 -0.04 -0.04 3.22 2.96 2x4pE1 HIS 13 H 0.13 -0.00 0.05 -0.55 8.41 8.04 2x4pE1 HIS 13 HA 0.10 0.21 0.84 -0.75 4.63 5.03 2x4pE1 HIS 13 HB2 0.10 0.07 0.01 -0.04 3.26 3.40 2x4pE1 HIS 13 HB3 0.07 0.04 0.14 -0.04 3.20 3.41 2x4pE1 HIS 13 HD2 0.12 -0.03 0.07 -0.04 6.97 7.08 2x4pE1 HIS 13 HE1 0.03 -0.00 -0.04 -0.04 7.75 7.69 2x4pE1 PRO 14 HA 0.19 0.04 0.51 -0.51 4.44 4.66 2x4pE1 PRO 14 HB2 0.11 -0.00 0.01 -0.04 2.28 2.35 2x4pE1 PRO 14 HB3 0.10 0.05 0.06 -0.04 2.02 2.19 2x4pE1 PRO 14 HG2 0.09 0.02 0.08 -0.04 2.03 2.18 2x4pE1 PRO 14 HG3 0.10 0.06 0.08 -0.04 2.03 2.23 2x4pE1 PRO 14 HD2 0.20 0.07 0.21 -0.04 3.68 4.12 2x4pE1 PRO 14 HD3 0.16 0.18 0.16 -0.04 3.65 4.10 2x4pE1 ALA 15 H 0.25 0.14 0.18 -0.55 8.40 8.42 2x4pE1 ALA 15 HA 0.22 0.12 0.51 -0.75 4.34 4.44 2x4pE1 ALA 15 HB3 0.57 -0.01 0.08 -0.04 1.41 2.01 2x4pE1 GLU 16 H 0.07 0.30 0.21 -0.55 8.60 8.63 2x4pE1 GLU 16 HA 0.06 0.12 0.83 -0.75 4.29 4.55 2x4pE1 GLU 16 HB2 0.02 0.00 0.05 -0.04 2.09 2.12 2x4pE1 GLU 16 HB3 0.02 0.02 0.00 -0.04 1.99 1.99 2x4pE1 GLU 16 HG2 0.04 -0.00 -0.08 -0.04 2.34 2.26 2x4pE1 GLU 16 HG3 0.06 0.02 -0.42 -0.04 2.34 1.97 2x4pE1 ASN 17 H 0.03 0.12 0.06 -0.55 8.53 8.19 2x4pE1 ASN 17 HA 0.02 0.27 0.33 -0.75 4.76 4.62 2x4pE1 ASN 17 HB2 0.02 0.00 0.10 -0.04 2.88 2.97 2x4pE1 ASN 17 HB3 0.02 -0.04 0.03 -0.04 2.79 2.76 2x4pE1 ASN 17 HD21 0.03 0.06 -0.08 -0.04 7.03 7.00 2x4pE1 ASN 17 HD22 0.02 0.01 -0.00 -0.04 7.74 7.73 2x4pE1 GLY 18 H -0.03 0.60 0.27 -0.55 8.43 8.72 2x4pE1 GLY 18 HA2 -0.03 -0.03 0.32 -0.51 4.01 3.76 2x4pE1 GLY 18 HA3 -0.01 0.07 0.52 -0.51 4.01 4.08 2x4pE1 LYS 19 H -0.05 0.40 -0.21 -0.55 8.42 8.00 2x4pE1 LYS 19 HA -0.04 0.11 0.98 -0.75 4.32 4.62 2x4pE1 LYS 19 HB2 -0.02 0.04 0.03 -0.04 1.87 1.88 2x4pE1 LYS 19 HB3 -0.03 0.02 0.04 -0.04 1.79 1.78 2x4pE1 LYS 19 HG2 -0.02 0.00 -0.09 -0.04 1.46 1.31 2x4pE1 LYS 19 HG3 -0.02 0.03 -0.41 -0.04 1.46 1.03 2x4pE1 LYS 19 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.54 2x4pE1 LYS 19 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 2x4pE1 LYS 19 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2x4pE1 LYS 19 HE3 -0.00 0.03 -0.08 -0.04 2.99 2.90 2x4pE1 SER 20 H -0.05 0.08 0.16 -0.55 8.46 8.11 2x4pE1 SER 20 HA -0.12 0.04 0.38 -0.75 4.49 4.02 2x4pE1 SER 20 HB2 -0.04 -0.01 0.12 -0.04 3.95 3.99 2x4pE1 SER 20 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 2x4pE1 ASN 21 H -0.13 0.31 0.36 -0.55 8.53 8.53 2x4pE1 ASN 21 HA 0.25 0.03 0.59 -0.75 4.76 4.86 2x4pE1 ASN 21 HB2 -0.05 0.19 -0.31 -0.04 2.88 2.67 2x4pE1 ASN 21 HB3 -0.03 0.02 -0.00 -0.04 2.79 2.73 2x4pE1 ASN 21 HD21 0.29 0.28 -0.12 -0.04 7.03 7.44 2x4pE1 ASN 21 HD22 0.18 -0.01 -0.11 -0.04 7.74 7.77 2x4pE1 PHE 22 H 0.37 0.09 0.29 -0.55 8.34 8.55 2x4pE1 PHE 22 HA 0.13 0.23 1.12 -0.75 4.62 5.35 2x4pE1 PHE 22 HB2 -0.00 -0.09 0.10 -0.04 3.15 3.12 2x4pE1 PHE 22 HB3 -0.03 0.06 -0.09 -0.04 3.06 2.96 2x4pE1 PHE 22 HD2 0.12 -0.05 -0.26 -0.04 7.28 7.05 2x4pE1 PHE 22 HE2 0.12 0.01 -0.10 -0.04 7.38 7.37 2x4pE1 PHE 22 HZ 0.07 0.01 -0.04 -0.04 7.32 7.32 2x4pE1 LEU 23 H -0.26 0.81 0.33 -0.55 8.37 8.70 2x4pE1 LEU 23 HA -0.85 0.13 0.90 -0.75 4.35 3.78 2x4pE1 LEU 23 HB2 -1.91 -0.04 -0.06 -0.04 1.64 -0.41 2x4pE1 LEU 23 HB3 -0.66 -0.01 0.06 -0.04 1.64 0.98 2x4pE1 LEU 23 HG -0.56 0.10 -0.32 -0.04 1.64 0.82 2x4pE1 LEU 23 HD13 -1.37 -0.00 -0.15 -0.04 0.93 -0.63 2x4pE1 LEU 23 HD23 -0.66 -0.02 -0.14 -0.04 0.89 0.03 2x4pE1 ASN 24 H -0.52 0.81 0.39 -0.55 8.53 8.66 2x4pE1 ASN 24 HA -0.15 0.26 1.13 -0.75 4.76 5.25 2x4pE1 ASN 24 HB2 -1.37 0.15 0.06 -0.04 2.88 1.68 2x4pE1 ASN 24 HB3 -0.64 -0.05 -0.07 -0.04 2.79 1.98 2x4pE1 ASN 24 HD21 -0.14 -0.05 -0.16 -0.04 7.03 6.63 2x4pE1 ASN 24 HD22 -0.32 0.04 -0.22 -0.04 7.74 7.21 2x4pE1 CYS 25 H 0.03 0.86 0.29 -0.55 8.50 9.13 2x4pE1 CYS 25 HA 0.05 0.33 0.81 -0.75 4.58 5.01 2x4pE1 CYS 25 HB2 -0.02 -0.00 -0.08 -0.04 2.97 2.82 2x4pE1 CYS 25 HB3 0.06 -0.05 0.11 -0.04 2.97 3.04 2x4pE1 TYR 26 H 0.39 0.52 0.16 -0.55 8.29 8.82 2x4pE1 TYR 26 HA 0.22 0.22 0.94 -0.75 4.56 5.18 2x4pE1 TYR 26 HB2 0.38 -0.04 0.04 -0.04 3.06 3.40 2x4pE1 TYR 26 HB3 0.30 -0.04 0.15 -0.04 2.98 3.36 2x4pE1 TYR 26 HD2 0.14 -0.01 -0.11 -0.04 7.15 7.12 2x4pE1 TYR 26 HE2 0.07 -0.03 -0.18 -0.04 6.85 6.67 2x4pE1 VAL 27 H 0.06 0.50 0.37 -0.55 8.24 8.63 2x4pE1 VAL 27 HA -0.02 0.49 1.10 -0.75 4.13 4.94 2x4pE1 VAL 27 HB -0.11 0.01 -0.02 -0.04 2.12 1.96 2x4pE1 VAL 27 HG13 -0.05 -0.00 -0.21 -0.04 0.97 0.67 2x4pE1 VAL 27 HG23 0.05 -0.01 0.01 -0.04 0.95 0.96 2x4pE1 SER 28 H 0.03 0.58 0.36 -0.55 8.46 8.88 2x4pE1 SER 28 HA 0.17 0.23 1.00 -0.75 4.49 5.14 2x4pE1 SER 28 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 2x4pE1 SER 28 HB3 -0.58 0.01 -0.27 -0.04 3.93 3.05 2x4pE1 GLY 29 H 0.05 0.30 0.11 -0.55 8.43 8.34 2x4pE1 GLY 29 HA2 0.04 -0.06 0.25 -0.51 4.01 3.73 2x4pE1 GLY 29 HA3 0.07 0.08 0.39 -0.51 4.01 4.04 2x4pE1 PHE 30 H -0.12 0.23 -0.22 -0.55 8.34 7.68 2x4pE1 PHE 30 HA -0.01 0.27 0.55 -0.75 4.62 4.68 2x4pE1 PHE 30 HB2 -0.54 0.10 -0.04 -0.04 3.15 2.63 2x4pE1 PHE 30 HB3 -0.23 -0.06 -0.26 -0.04 3.06 2.47 2x4pE1 PHE 30 HD2 0.05 0.15 -0.28 -0.04 7.28 7.15 2x4pE1 PHE 30 HE2 -0.01 0.06 -0.21 -0.04 7.38 7.18 2x4pE1 PHE 30 HZ 0.05 -0.01 -0.23 -0.04 7.32 7.09 2x4pE1 HIS 31 H 0.33 0.53 0.23 -0.55 8.41 8.96 2x4pE1 HIS 31 HA 0.38 0.08 0.29 -0.75 4.63 4.63 2x4pE1 HIS 31 HB2 0.11 0.01 -0.16 -0.04 3.26 3.19 2x4pE1 HIS 31 HB3 0.14 -0.09 -0.08 -0.04 3.20 3.13 2x4pE1 HIS 31 HD2 -0.13 0.21 0.10 -0.04 6.97 7.10 2x4pE1 HIS 31 HE1 0.10 -0.03 0.02 -0.04 7.75 7.81 2x4pE1 PRO 32 HA -0.36 0.11 0.30 -0.51 4.44 3.98 2x4pE1 PRO 32 HB2 -0.01 -0.11 0.10 -0.04 2.28 2.22 2x4pE1 PRO 32 HB3 0.01 0.03 0.18 -0.04 2.02 2.20 2x4pE1 PRO 32 HG2 0.03 0.03 0.13 -0.04 2.03 2.18 2x4pE1 PRO 32 HG3 0.16 0.11 0.12 -0.04 2.03 2.37 2x4pE1 PRO 32 HD2 0.02 0.01 0.27 -0.04 3.68 3.93 2x4pE1 PRO 32 HD3 0.19 0.33 0.44 -0.04 3.65 4.57 2x4pE1 SER 33 H -0.22 0.14 0.12 -0.55 8.46 7.95 2x4pE1 SER 33 HA -0.10 0.20 0.50 -0.75 4.49 4.33 2x4pE1 SER 33 HB2 -0.59 0.02 0.10 -0.04 3.95 3.44 2x4pE1 SER 33 HB3 -1.88 0.03 0.02 -0.04 3.93 2.06 2x4pE1 ASP 34 H -0.03 0.01 -0.16 -0.55 8.40 7.67 2x4pE1 ASP 34 HA -0.04 0.09 0.61 -0.75 4.63 4.54 2x4pE1 ASP 34 HB2 -0.08 -0.05 0.12 -0.04 2.71 2.66 2x4pE1 ASP 34 HB3 -0.08 0.05 -0.04 -0.04 2.70 2.59 2x4pE1 ILE 35 H -0.04 0.26 0.25 -0.55 8.25 8.16 2x4pE1 ILE 35 HA -0.03 0.27 0.90 -0.75 4.18 4.57 2x4pE1 ILE 35 HB -0.42 0.02 -0.33 -0.04 1.89 1.11 2x4pE1 ILE 35 HG12 -0.27 -0.05 -0.15 -0.04 1.49 0.98 2x4pE1 ILE 35 HG13 -0.18 0.15 0.05 -0.04 1.21 1.19 2x4pE1 ILE 35 HG23 -0.19 -0.01 -0.16 -0.04 0.93 0.52 2x4pE1 ILE 35 HD13 -0.86 -0.01 -0.16 -0.04 0.88 -0.20 2x4pE1 GLU 36 H -0.11 0.55 0.27 -0.55 8.60 8.75 2x4pE1 GLU 36 HA -0.13 0.17 0.96 -0.75 4.29 4.54 2x4pE1 GLU 36 HB2 -0.08 -0.15 0.21 -0.04 2.09 2.03 2x4pE1 GLU 36 HB3 -0.08 0.04 0.02 -0.04 1.99 1.92 2x4pE1 GLU 36 HG2 -0.06 0.07 -0.25 -0.04 2.34 2.05 2x4pE1 GLU 36 HG3 -0.07 0.07 -0.19 -0.04 2.34 2.11 2x4pE1 VAL 37 H -0.33 0.24 0.06 -0.55 8.24 7.65 2x4pE1 VAL 37 HA -0.31 0.29 1.08 -0.75 4.13 4.44 2x4pE1 VAL 37 HB -1.95 -0.01 0.07 -0.04 2.12 0.19 2x4pE1 VAL 37 HG13 -0.56 -0.00 -0.21 -0.04 0.97 0.16 2x4pE1 VAL 37 HG23 -0.36 -0.01 -0.23 -0.04 0.95 0.31 2x4pE1 ASP 38 H -0.17 0.62 0.25 -0.55 8.40 8.56 2x4pE1 ASP 38 HA -0.12 0.20 0.97 -0.75 4.63 4.93 2x4pE1 ASP 38 HB2 -0.07 0.00 0.06 -0.04 2.71 2.66 2x4pE1 ASP 38 HB3 -0.05 0.01 -0.05 -0.04 2.70 2.57 2x4pE1 LEU 39 H -0.05 0.22 0.18 -0.55 8.37 8.18 2x4pE1 LEU 39 HA -0.03 0.33 0.98 -0.75 4.35 4.88 2x4pE1 LEU 39 HB2 -0.04 -0.04 0.01 -0.04 1.64 1.53 2x4pE1 LEU 39 HB3 -0.07 -0.00 -0.02 -0.04 1.64 1.51 2x4pE1 LEU 39 HG -0.04 -0.04 -0.29 -0.04 1.64 1.24 2x4pE1 LEU 39 HD13 -0.08 0.01 -0.30 -0.04 0.93 0.53 2x4pE1 LEU 39 HD23 -0.08 0.02 -0.15 -0.04 0.89 0.64 2x4pE1 LEU 40 H 0.06 0.50 0.22 -0.55 8.37 8.59 2x4pE1 LEU 40 HA 0.04 0.37 0.90 -0.75 4.35 4.91 2x4pE1 LEU 40 HB2 0.04 -0.14 -0.18 -0.04 1.64 1.32 2x4pE1 LEU 40 HB3 0.02 0.01 -0.52 -0.04 1.64 1.11 2x4pE1 LEU 40 HG 0.01 -0.01 -0.60 -0.04 1.64 1.00 2x4pE1 LEU 40 HD13 0.01 0.01 -0.31 -0.04 0.93 0.60 2x4pE1 LEU 40 HD23 -0.01 0.08 -0.54 -0.04 0.89 0.37 2x4pE1 LYS 41 H 0.06 0.50 0.11 -0.55 8.42 8.54 2x4pE1 LYS 41 HA -0.17 0.24 0.97 -0.75 4.32 4.60 2x4pE1 LYS 41 HB2 0.28 -0.02 0.03 -0.04 1.87 2.13 2x4pE1 LYS 41 HB3 0.06 0.03 0.18 -0.04 1.79 2.02 2x4pE1 LYS 41 HG2 -0.05 0.01 -0.09 -0.04 1.46 1.29 2x4pE1 LYS 41 HG3 -0.31 0.00 0.01 -0.04 1.46 1.12 2x4pE1 LYS 41 HD2 0.34 -0.00 -0.02 -0.04 1.69 1.96 2x4pE1 LYS 41 HD3 0.11 0.00 0.00 -0.04 1.68 1.75 2x4pE1 LYS 41 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 2x4pE1 LYS 41 HE3 0.09 -0.03 -0.02 -0.04 2.99 2.99 2x4pE1 ASN 42 H -0.14 0.63 0.18 -0.55 8.53 8.65 2x4pE1 ASN 42 HA -0.05 0.03 0.31 -0.75 4.76 4.30 2x4pE1 ASN 42 HB2 -0.04 0.20 -0.04 -0.04 2.88 2.95 2x4pE1 ASN 42 HB3 -0.03 0.01 0.22 -0.04 2.79 2.95 2x4pE1 ASN 42 HD21 -0.07 -0.03 -0.01 -0.04 7.03 6.88 2x4pE1 ASN 42 HD22 -0.06 0.05 -0.08 -0.04 7.74 7.60 2x4pE1 GLY 43 H -0.00 0.08 -0.29 -0.55 8.43 7.67 2x4pE1 GLY 43 HA2 0.01 -0.01 0.15 -0.51 4.01 3.64 2x4pE1 GLY 43 HA3 -0.00 0.13 0.26 -0.51 4.01 3.89 2x4pE1 GLU 44 H 0.00 0.20 -0.77 -0.55 8.60 7.49 2x4pE1 GLU 44 HA 0.00 0.16 0.85 -0.75 4.29 4.55 2x4pE1 GLU 44 HB2 0.00 0.10 0.01 -0.04 2.09 2.16 2x4pE1 GLU 44 HB3 0.00 0.02 -0.05 -0.04 1.99 1.92 2x4pE1 GLU 44 HG2 -0.00 -0.02 -0.07 -0.04 2.34 2.21 2x4pE1 GLU 44 HG3 -0.00 0.04 -0.26 -0.04 2.34 2.08 2x4pE1 ARG 45 H -0.00 0.13 0.10 -0.55 8.46 8.14 2x4pE1 ARG 45 HA -0.00 0.11 0.33 -0.75 4.34 4.02 2x4pE1 ARG 45 HB2 -0.01 -0.01 0.09 -0.04 1.90 1.93 2x4pE1 ARG 45 HB3 -0.00 -0.03 0.10 -0.04 1.80 1.82 2x4pE1 ARG 45 HG2 -0.01 0.16 -0.11 -0.04 1.67 1.67 2x4pE1 ARG 45 HG3 -0.02 -0.04 0.00 -0.04 1.67 1.57 2x4pE1 ARG 45 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.11 2x4pE1 ARG 45 HD3 -0.01 -0.06 -0.08 -0.04 3.22 3.04 2x4pE1 ILE 46 H 0.00 0.75 0.40 -0.55 8.25 8.85 2x4pE1 ILE 46 HA 0.02 0.04 0.60 -0.75 4.18 4.08 2x4pE1 ILE 46 HB -0.00 0.02 0.05 -0.04 1.89 1.91 2x4pE1 ILE 46 HG12 0.07 -0.00 -0.05 -0.04 1.49 1.46 2x4pE1 ILE 46 HG13 0.06 0.00 -0.19 -0.04 1.21 1.04 2x4pE1 ILE 46 HG23 -0.01 -0.02 -0.31 -0.04 0.93 0.55 2x4pE1 ILE 46 HD13 0.04 -0.01 -0.26 -0.04 0.88 0.62 2x4pE1 GLU 47 H 0.01 0.10 0.19 -0.55 8.60 8.35 2x4pE1 GLU 47 HA 0.00 0.16 0.47 -0.75 4.29 4.17 2x4pE1 GLU 47 HB2 0.00 -0.05 0.15 -0.04 2.09 2.15 2x4pE1 GLU 47 HB3 0.00 0.02 0.05 -0.04 1.99 2.03 2x4pE1 GLU 47 HG2 0.00 0.06 -0.00 -0.04 2.34 2.35 2x4pE1 GLU 47 HG3 0.00 0.01 0.11 -0.04 2.34 2.43 2x4pE1 LYS 48 H -0.01 0.04 0.01 -0.55 8.42 7.91 2x4pE1 LYS 48 HA -0.02 0.18 0.52 -0.75 4.32 4.25 2x4pE1 LYS 48 HB2 -0.02 0.01 0.20 -0.04 1.87 2.01 2x4pE1 LYS 48 HB3 -0.01 -0.01 0.11 -0.04 1.79 1.84 2x4pE1 LYS 48 HG2 -0.01 -0.07 0.10 -0.04 1.46 1.43 2x4pE1 LYS 48 HG3 -0.04 0.00 0.14 -0.04 1.46 1.52 2x4pE1 LYS 48 HD2 -0.03 -0.03 0.11 -0.04 1.69 1.70 2x4pE1 LYS 48 HD3 -0.02 -0.00 0.07 -0.04 1.68 1.69 2x4pE1 LYS 48 HE2 -0.01 -0.04 0.05 -0.04 2.99 2.95 2x4pE1 LYS 48 HE3 -0.05 0.18 0.12 -0.04 2.99 3.20 2x4pE1 VAL 49 H -0.01 0.51 -0.34 -0.55 8.24 7.86 2x4pE1 VAL 49 HA -0.06 0.16 0.85 -0.75 4.13 4.33 2x4pE1 VAL 49 HB 0.05 0.05 0.14 -0.04 2.12 2.31 2x4pE1 VAL 49 HG13 0.11 0.00 -0.18 -0.04 0.97 0.86 2x4pE1 VAL 49 HG23 -0.01 -0.04 -0.19 -0.04 0.95 0.67 2x4pE1 GLU 50 H -0.29 0.50 0.40 -0.55 8.60 8.66 2x4pE1 GLU 50 HA -0.20 0.15 0.90 -0.75 4.29 4.39 2x4pE1 GLU 50 HB2 -1.05 -0.01 0.10 -0.04 2.09 1.09 2x4pE1 GLU 50 HB3 -0.53 0.02 0.10 -0.04 1.99 1.53 2x4pE1 GLU 50 HG2 -0.15 0.03 -0.00 -0.04 2.34 2.17 2x4pE1 GLU 50 HG3 -0.16 0.01 -0.09 -0.04 2.34 2.05 2x4pE1 HIS 51 H -0.41 0.25 0.28 -0.55 8.41 7.97 2x4pE1 HIS 51 HA -0.11 0.29 0.94 -0.75 4.63 5.01 2x4pE1 HIS 51 HB2 -1.00 -0.06 0.00 -0.04 3.26 2.16 2x4pE1 HIS 51 HB3 -1.17 0.01 -0.12 -0.04 3.20 1.87 2x4pE1 HIS 51 HD2 -0.06 0.04 -0.00 -0.04 6.97 6.91 2x4pE1 HIS 51 HE1 -0.05 -0.07 0.02 -0.04 7.75 7.60 2x4pE1 SER 52 H 0.14 0.30 0.26 -0.55 8.46 8.62 2x4pE1 SER 52 HA 0.06 0.10 0.60 -0.75 4.49 4.49 2x4pE1 SER 52 HB2 0.06 -0.03 0.18 -0.04 3.95 4.12 2x4pE1 SER 52 HB3 0.07 0.02 0.13 -0.04 3.93 4.11 2x4pE1 ASP 53 H 0.03 0.09 0.16 -0.55 8.40 8.14 2x4pE1 ASP 53 HA 0.06 0.10 0.68 -0.75 4.63 4.72 2x4pE1 ASP 53 HB2 0.01 -0.01 0.10 -0.04 2.71 2.78 2x4pE1 ASP 53 HB3 0.02 0.06 0.07 -0.04 2.70 2.81 2x4pE1 LEU 54 H 0.07 0.09 0.19 -0.55 8.37 8.17 2x4pE1 LEU 54 HA 0.04 0.10 0.45 -0.75 4.35 4.18 2x4pE1 LEU 54 HB2 0.04 -0.00 0.18 -0.04 1.64 1.82 2x4pE1 LEU 54 HB3 0.08 -0.04 0.13 -0.04 1.64 1.77 2x4pE1 LEU 54 HG 0.30 0.05 -0.09 -0.04 1.64 1.86 2x4pE1 LEU 54 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 2x4pE1 LEU 54 HD23 -0.33 -0.02 0.01 -0.04 0.89 0.51 2x4pE1 SER 55 H -0.23 0.34 0.39 -0.55 8.46 8.41 2x4pE1 SER 55 HA -0.16 0.13 0.59 -0.75 4.49 4.29 2x4pE1 SER 55 HB2 -0.20 0.11 -0.03 -0.04 3.95 3.79 2x4pE1 SER 55 HB3 -0.82 -0.02 0.06 -0.04 3.93 3.10 2x4pE1 PHE 56 H -0.62 0.24 0.19 -0.55 8.34 7.61 2x4pE1 PHE 56 HA -0.17 0.14 0.85 -0.75 4.62 4.69 2x4pE1 PHE 56 HB2 -0.26 -0.05 -0.30 -0.04 3.15 2.50 2x4pE1 PHE 56 HB3 -0.51 0.04 -0.43 -0.04 3.06 2.12 2x4pE1 PHE 56 HD2 -0.04 0.08 -0.30 -0.04 7.28 6.98 2x4pE1 PHE 56 HE2 0.08 0.00 -0.07 -0.04 7.38 7.36 2x4pE1 PHE 56 HZ 0.22 -0.01 -0.04 -0.04 7.32 7.45 2x4pE1 SER 57 H 0.16 0.55 0.18 -0.55 8.46 8.80 2x4pE1 SER 57 HA 0.08 0.21 0.59 -0.75 4.49 4.62 2x4pE1 SER 57 HB2 0.05 -0.03 0.09 -0.04 3.95 4.03 2x4pE1 SER 57 HB3 0.01 -0.15 0.18 -0.04 3.93 3.93 2x4pE1 LYS 58 H -0.07 0.17 0.16 -0.55 8.42 8.13 2x4pE1 LYS 58 HA -0.29 0.15 0.41 -0.75 4.32 3.84 2x4pE1 LYS 58 HB2 -0.11 0.02 0.14 -0.04 1.87 1.87 2x4pE1 LYS 58 HB3 -0.10 -0.00 0.07 -0.04 1.79 1.71 2x4pE1 LYS 58 HG2 -0.20 0.03 0.10 -0.04 1.46 1.34 2x4pE1 LYS 58 HG3 -0.16 0.02 0.09 -0.04 1.46 1.36 2x4pE1 LYS 58 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.58 2x4pE1 LYS 58 HD3 -0.08 0.00 -0.04 -0.04 1.68 1.53 2x4pE1 LYS 58 HE2 -0.08 0.00 0.02 -0.04 2.99 2.89 2x4pE1 LYS 58 HE3 -0.05 0.00 0.00 -0.04 2.99 2.90 2x4pE1 ASP 59 H -0.09 -0.00 -0.27 -0.55 8.40 7.49 2x4pE1 ASP 59 HA -0.13 0.26 0.80 -0.75 4.63 4.80 2x4pE1 ASP 59 HB2 0.02 0.07 0.14 -0.04 2.71 2.89 2x4pE1 ASP 59 HB3 -0.03 0.02 0.02 -0.04 2.70 2.67 2x4pE1 TRP 60 H -0.28 0.47 -0.47 -0.55 7.97 7.14 2x4pE1 TRP 60 HA -0.21 0.10 0.21 -0.75 4.62 3.96 2x4pE1 TRP 60 HB2 -0.19 0.22 -0.01 -0.04 3.23 3.21 2x4pE1 TRP 60 HB3 -0.33 -0.04 0.13 -0.04 3.23 2.94 2x4pE1 TRP 60 HD1 -0.09 0.03 -0.22 -0.04 7.22 6.90 2x4pE1 TRP 60 HE1 -0.05 -0.01 -0.04 -0.04 10.20 10.05 2x4pE1 TRP 60 HE3 -0.73 -0.01 -0.02 -0.04 7.59 6.79 2x4pE1 TRP 60 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.35 2x4pE1 TRP 60 HZ3 -0.01 -0.02 -0.03 -0.04 7.13 7.03 2x4pE1 TRP 60 HH2 0.02 -0.02 -0.02 -0.04 7.19 7.14 2x4pE1 SER 61 H 0.01 -0.13 -0.52 -0.55 8.46 7.28 2x4pE1 SER 61 HA -0.01 0.27 0.66 -0.75 4.49 4.65 2x4pE1 SER 61 HB2 0.01 0.04 -0.25 -0.04 3.95 3.71 2x4pE1 SER 61 HB3 0.05 0.08 -0.16 -0.04 3.93 3.86 2x4pE1 PHE 62 H -0.20 0.68 0.26 -0.55 8.34 8.53 2x4pE1 PHE 62 HA -0.11 0.23 0.71 -0.75 4.62 4.70 2x4pE1 PHE 62 HB2 -1.34 0.01 0.03 -0.04 3.15 1.81 2x4pE1 PHE 62 HB3 -0.39 0.02 0.10 -0.04 3.06 2.75 2x4pE1 PHE 62 HD2 -0.21 0.15 -0.07 -0.04 7.28 7.11 2x4pE1 PHE 62 HE2 -0.53 -0.05 -0.07 -0.04 7.38 6.69 2x4pE1 PHE 62 HZ -0.12 -0.03 -0.03 -0.04 7.32 7.11 2x4pE1 TYR 63 H -0.23 0.57 0.34 -0.55 8.29 8.41 2x4pE1 TYR 63 HA 0.12 0.22 0.72 -0.75 4.56 4.87 2x4pE1 TYR 63 HB2 -0.12 0.08 0.07 -0.04 3.06 3.05 2x4pE1 TYR 63 HB3 -0.03 -0.10 0.03 -0.04 2.98 2.84 2x4pE1 TYR 63 HD2 0.16 -0.00 -0.30 -0.04 7.15 6.96 2x4pE1 TYR 63 HE2 0.04 0.06 -0.22 -0.04 6.85 6.69 2x4pE1 LEU 64 H 0.29 0.77 0.38 -0.55 8.37 9.25 2x4pE1 LEU 64 HA 0.22 0.13 0.77 -0.75 4.35 4.73 2x4pE1 LEU 64 HB2 0.35 -0.00 0.03 -0.04 1.64 1.98 2x4pE1 LEU 64 HB3 0.14 0.00 -0.06 -0.04 1.64 1.68 2x4pE1 LEU 64 HG 0.30 -0.01 -0.37 -0.04 1.64 1.52 2x4pE1 LEU 64 HD13 0.23 0.01 -0.07 -0.04 0.93 1.05 2x4pE1 LEU 64 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.82 2x4pE1 LEU 65 H 0.20 0.14 0.10 -0.55 8.37 8.27 2x4pE1 LEU 65 HA 0.38 0.26 0.94 -0.75 4.35 5.18 2x4pE1 LEU 65 HB2 0.35 0.03 -0.05 -0.04 1.64 1.92 2x4pE1 LEU 65 HB3 0.17 -0.07 0.12 -0.04 1.64 1.82 2x4pE1 LEU 65 HG 0.18 -0.01 -0.43 -0.04 1.64 1.35 2x4pE1 LEU 65 HD13 0.16 0.02 -0.18 -0.04 0.93 0.89 2x4pE1 LEU 65 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.63 2x4pE1 TYR 66 H 0.43 0.56 0.17 -0.55 8.29 8.90 2x4pE1 TYR 66 HA 0.17 0.28 1.12 -0.75 4.56 5.38 2x4pE1 TYR 66 HB2 0.03 -0.00 0.13 -0.04 3.06 3.18 2x4pE1 TYR 66 HB3 0.01 0.05 -0.04 -0.04 2.98 2.95 2x4pE1 TYR 66 HD2 0.04 0.06 -0.12 -0.04 7.15 7.08 2x4pE1 TYR 66 HE2 -0.12 -0.00 -0.05 -0.04 6.85 6.63 2x4pE1 TYR 67 H -0.14 0.90 0.38 -0.55 8.29 8.88 2x4pE1 TYR 67 HA -0.03 0.40 1.07 -0.75 4.56 5.24 2x4pE1 TYR 67 HB2 0.10 -0.06 -0.03 -0.04 3.06 3.03 2x4pE1 TYR 67 HB3 -0.03 -0.03 -0.22 -0.04 2.98 2.65 2x4pE1 TYR 67 HD2 0.06 0.01 -0.25 -0.04 7.15 6.92 2x4pE1 TYR 67 HE2 -0.04 -0.03 -0.24 -0.04 6.85 6.50 2x4pE1 THR 68 H 0.13 0.43 0.32 -0.55 8.28 8.61 2x4pE1 THR 68 HA 0.01 0.10 0.67 -0.75 4.39 4.42 2x4pE1 THR 68 HB -0.07 0.05 -0.14 -0.04 4.32 4.12 2x4pE1 THR 68 HG23 -0.20 -0.00 -0.18 -0.04 1.22 0.79 2x4pE1 GLU 69 H -0.16 0.18 0.21 -0.55 8.60 8.29 2x4pE1 GLU 69 HA -0.95 0.17 0.85 -0.75 4.29 3.60 2x4pE1 GLU 69 HB2 -0.41 -0.02 0.18 -0.04 2.09 1.80 2x4pE1 GLU 69 HB3 -0.22 -0.02 0.12 -0.04 1.99 1.83 2x4pE1 GLU 69 HG2 -0.27 -0.04 -0.01 -0.04 2.34 1.98 2x4pE1 GLU 69 HG3 -0.84 0.15 0.16 -0.04 2.34 1.77 2x4pE1 PHE 70 H -0.03 0.72 0.34 -0.55 8.34 8.81 2x4pE1 PHE 70 HA -0.17 0.07 0.54 -0.75 4.62 4.31 2x4pE1 PHE 70 HB2 -0.31 0.01 -0.05 -0.04 3.15 2.75 2x4pE1 PHE 70 HB3 -0.37 0.02 -0.40 -0.04 3.06 2.26 2x4pE1 PHE 70 HD2 -0.50 0.00 -0.35 -0.04 7.28 6.38 2x4pE1 PHE 70 HE2 -0.46 -0.01 -0.21 -0.04 7.38 6.66 2x4pE1 PHE 70 HZ -0.45 0.01 -0.12 -0.04 7.32 6.72 2x4pE1 THR 71 H -0.13 0.19 0.05 -0.55 8.28 7.84 2x4pE1 THR 71 HA -0.45 0.39 0.80 -0.75 4.39 4.37 2x4pE1 THR 71 HB -0.10 -0.06 0.05 -0.04 4.32 4.17 2x4pE1 THR 71 HG23 -0.08 0.02 -0.26 -0.04 1.22 0.85 2x4pE1 PRO 72 HA 0.13 0.03 0.37 -0.51 4.44 4.47 2x4pE1 PRO 72 HB2 0.15 -0.01 -0.28 -0.04 2.28 2.10 2x4pE1 PRO 72 HB3 0.47 0.05 -0.03 -0.04 2.02 2.47 2x4pE1 PRO 72 HG2 -0.03 -0.01 -0.04 -0.04 2.03 1.91 2x4pE1 PRO 72 HG3 -0.69 0.00 -0.07 -0.04 2.03 1.24 2x4pE1 PRO 72 HD2 -0.23 0.23 0.26 -0.04 3.68 3.90 2x4pE1 PRO 72 HD3 -0.76 0.25 0.15 -0.04 3.65 3.25 2x4pE1 THR 73 H 0.20 0.20 0.18 -0.55 8.28 8.31 2x4pE1 THR 73 HA 0.05 0.14 0.63 -0.75 4.39 4.46 2x4pE1 THR 73 HB 0.04 -0.10 0.20 -0.04 4.32 4.42 2x4pE1 THR 73 HG23 0.03 0.05 -0.11 -0.04 1.22 1.15 2x4pE1 GLU 74 H 0.04 0.15 0.14 -0.55 8.60 8.39 2x4pE1 GLU 74 HA 0.05 0.15 0.44 -0.75 4.29 4.17 2x4pE1 GLU 74 HB2 0.02 -0.00 0.13 -0.04 2.09 2.21 2x4pE1 GLU 74 HB3 0.02 -0.03 0.13 -0.04 1.99 2.07 2x4pE1 GLU 74 HG2 0.01 0.03 -0.10 -0.04 2.34 2.24 2x4pE1 GLU 74 HG3 0.01 0.03 0.07 -0.04 2.34 2.42 2x4pE1 LYS 75 H 0.04 -0.02 -0.07 -0.55 8.42 7.81 2x4pE1 LYS 75 HA 0.02 0.18 0.32 -0.75 4.32 4.08 2x4pE1 LYS 75 HB2 0.01 0.00 -0.04 -0.04 1.87 1.80 2x4pE1 LYS 75 HB3 0.01 0.05 0.06 -0.04 1.79 1.86 2x4pE1 LYS 75 HG2 0.02 -0.19 0.09 -0.04 1.46 1.34 2x4pE1 LYS 75 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 2x4pE1 LYS 75 HD2 0.01 0.05 -0.05 -0.04 1.69 1.66 2x4pE1 LYS 75 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 2x4pE1 LYS 75 HE2 0.01 -0.00 0.00 -0.04 2.99 2.95 2x4pE1 LYS 75 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 2x4pE1 ASP 76 H 0.06 -0.06 -0.30 -0.55 8.40 7.55 2x4pE1 ASP 76 HA -0.06 0.06 0.45 -0.75 4.63 4.32 2x4pE1 ASP 76 HB2 0.14 -0.13 0.08 -0.04 2.71 2.75 2x4pE1 ASP 76 HB3 -0.15 0.05 -0.09 -0.04 2.70 2.47 2x4pE1 GLU 77 H -0.22 0.13 0.24 -0.55 8.60 8.21 2x4pE1 GLU 77 HA 0.11 0.23 0.94 -0.75 4.29 4.82 2x4pE1 GLU 77 HB2 -0.04 -0.12 0.07 -0.04 2.09 1.96 2x4pE1 GLU 77 HB3 0.03 0.04 0.07 -0.04 1.99 2.09 2x4pE1 GLU 77 HG2 -0.01 0.06 -0.41 -0.04 2.34 1.93 2x4pE1 GLU 77 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 2x4pE1 TYR 78 H 0.36 0.27 0.27 -0.55 8.29 8.64 2x4pE1 TYR 78 HA 0.09 0.39 1.20 -0.75 4.56 5.48 2x4pE1 TYR 78 HB2 0.34 -0.02 0.03 -0.04 3.06 3.37 2x4pE1 TYR 78 HB3 -0.07 0.05 0.02 -0.04 2.98 2.93 2x4pE1 TYR 78 HD2 0.21 0.11 -0.15 -0.04 7.15 7.28 2x4pE1 TYR 78 HE2 0.19 -0.02 -0.14 -0.04 6.85 6.83 2x4pE1 ALA 79 H 0.18 0.39 0.37 -0.55 8.40 8.79 2x4pE1 ALA 79 HA 0.15 0.20 0.79 -0.75 4.34 4.73 2x4pE1 ALA 79 HB3 0.07 -0.02 -0.15 -0.04 1.41 1.28 2x4pE1 CYS 80 H 0.05 0.60 0.28 -0.55 8.50 8.88 2x4pE1 CYS 80 HA -0.02 0.31 0.94 -0.75 4.58 5.06 2x4pE1 CYS 80 HB2 0.00 -0.02 -0.12 -0.04 2.97 2.79 2x4pE1 CYS 80 HB3 0.02 -0.05 0.07 -0.04 2.97 2.97 2x4pE1 ARG 81 H -0.04 0.38 0.12 -0.55 8.46 8.37 2x4pE1 ARG 81 HA -0.02 0.34 1.01 -0.75 4.34 4.92 2x4pE1 ARG 81 HB2 -0.02 -0.07 -0.13 -0.04 1.90 1.65 2x4pE1 ARG 81 HB3 -0.04 -0.06 0.02 -0.04 1.80 1.68 2x4pE1 ARG 81 HG2 -0.04 -0.00 -0.36 -0.04 1.67 1.23 2x4pE1 ARG 81 HG3 -0.02 0.06 -0.36 -0.04 1.67 1.31 2x4pE1 ARG 81 HD2 -0.02 0.02 -0.14 -0.04 3.22 3.05 2x4pE1 ARG 81 HD3 -0.01 -0.01 -0.15 -0.04 3.22 3.00 2x4pE1 VAL 82 H -0.04 0.68 0.30 -0.55 8.24 8.63 2x4pE1 VAL 82 HA -0.12 0.54 1.22 -0.75 4.13 5.02 2x4pE1 VAL 82 HB -0.06 -0.01 0.06 -0.04 2.12 2.07 2x4pE1 VAL 82 HG13 -0.15 -0.02 -0.20 -0.04 0.97 0.56 2x4pE1 VAL 82 HG23 -0.10 -0.01 -0.25 -0.04 0.95 0.56 2x4pE1 ASN 83 H -0.09 0.43 0.35 -0.55 8.53 8.68 2x4pE1 ASN 83 HA -0.01 0.18 0.88 -0.75 4.76 5.06 2x4pE1 ASN 83 HB2 -0.04 -0.02 -0.11 -0.04 2.88 2.67 2x4pE1 ASN 83 HB3 -0.05 -0.05 0.02 -0.04 2.79 2.67 2x4pE1 ASN 83 HD21 -0.02 0.08 -0.08 -0.04 7.03 6.96 2x4pE1 ASN 83 HD22 -0.03 -0.05 -0.08 -0.04 7.74 7.53 2x4pE1 HIS 84 H 0.04 0.38 0.15 -0.55 8.41 8.44 2x4pE1 HIS 84 HA -0.06 0.23 0.70 -0.75 4.63 4.74 2x4pE1 HIS 84 HB2 -0.10 0.03 -0.35 -0.04 3.26 2.81 2x4pE1 HIS 84 HB3 -0.02 -0.07 -0.06 -0.04 3.20 3.00 2x4pE1 HIS 84 HD2 -0.14 0.08 -0.01 -0.04 6.97 6.85 2x4pE1 HIS 84 HE1 0.16 0.33 -0.18 -0.04 7.75 8.02 2x4pE1 VAL 85 H -0.84 0.24 0.14 -0.55 8.24 7.23 2x4pE1 VAL 85 HA -0.08 0.16 0.44 -0.75 4.13 3.89 2x4pE1 VAL 85 HB -0.21 -0.03 0.12 -0.04 2.12 1.96 2x4pE1 VAL 85 HG13 -0.18 0.01 -0.03 -0.04 0.97 0.73 2x4pE1 VAL 85 HG23 -0.04 0.01 0.08 -0.04 0.95 0.95 2x4pE1 THR 86 H 0.29 -0.01 -0.35 -0.55 8.28 7.66 2x4pE1 THR 86 HA 0.09 0.20 0.66 -0.75 4.39 4.58 2x4pE1 THR 86 HB 0.11 -0.01 -0.01 -0.04 4.32 4.37 2x4pE1 THR 86 HG23 0.22 -0.00 -0.38 -0.04 1.22 1.01 2x4pE1 LEU 87 H 0.08 0.32 -0.39 -0.55 8.37 7.83 2x4pE1 LEU 87 HA 0.04 0.12 0.88 -0.75 4.35 4.63 2x4pE1 LEU 87 HB2 0.04 -0.09 0.03 -0.04 1.64 1.58 2x4pE1 LEU 87 HB3 0.02 0.13 0.05 -0.04 1.64 1.80 2x4pE1 LEU 87 HG 0.08 -0.14 -0.21 -0.04 1.64 1.32 2x4pE1 LEU 87 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2x4pE1 LEU 87 HD23 0.03 0.05 -0.06 -0.04 0.89 0.86 2x4pE1 SER 88 H 0.02 0.10 0.11 -0.55 8.46 8.14 2x4pE1 SER 88 HA 0.01 0.11 0.53 -0.75 4.49 4.38 2x4pE1 SER 88 HB2 0.00 -0.00 0.01 -0.04 3.95 3.93 2x4pE1 SER 88 HB3 0.01 0.02 0.10 -0.04 3.93 4.01 2x4pE1 GLN 89 H 0.01 0.10 0.04 -0.55 8.47 8.07 2x4pE1 GLN 89 HA -0.00 0.22 0.75 -0.75 4.36 4.57 2x4pE1 GLN 89 HB2 -0.00 0.07 0.06 -0.04 2.15 2.23 2x4pE1 GLN 89 HB3 -0.00 0.01 -0.08 -0.04 2.02 1.91 2x4pE1 GLN 89 HG2 0.00 -0.11 -0.03 -0.04 2.40 2.23 2x4pE1 GLN 89 HG3 0.00 0.05 -0.16 -0.04 2.39 2.24 2x4pE1 GLN 89 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.90 2x4pE1 GLN 89 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.60 2x4pE1 PRO 90 HA -0.02 0.30 0.52 -0.51 4.44 4.74 2x4pE1 PRO 90 HB2 -0.02 -0.02 -0.15 -0.04 2.28 2.05 2x4pE1 PRO 90 HB3 -0.03 0.01 -0.15 -0.04 2.02 1.81 2x4pE1 PRO 90 HG2 -0.01 0.00 0.05 -0.04 2.03 2.03 2x4pE1 PRO 90 HG3 -0.02 0.03 0.00 -0.04 2.03 2.00 2x4pE1 PRO 90 HD2 -0.01 0.09 0.20 -0.04 3.68 3.91 2x4pE1 PRO 90 HD3 -0.02 0.13 0.07 -0.04 3.65 3.80 2x4pE1 LYS 91 H -0.01 0.50 0.40 -0.55 8.42 8.75 2x4pE1 LYS 91 HA 0.00 0.08 0.77 -0.75 4.32 4.41 2x4pE1 LYS 91 HB2 0.00 0.04 0.19 -0.04 1.87 2.06 2x4pE1 LYS 91 HB3 -0.00 -0.04 0.07 -0.04 1.79 1.78 2x4pE1 LYS 91 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 2x4pE1 LYS 91 HG3 0.01 -0.01 0.08 -0.04 1.46 1.49 2x4pE1 LYS 91 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2x4pE1 LYS 91 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 2x4pE1 LYS 91 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2x4pE1 LYS 91 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2x4pE1 ILE 92 H 0.01 0.18 0.18 -0.55 8.25 8.07 2x4pE1 ILE 92 HA 0.01 0.24 0.94 -0.75 4.18 4.62 2x4pE1 ILE 92 HB 0.01 -0.01 0.06 -0.04 1.89 1.91 2x4pE1 ILE 92 HG12 0.00 -0.02 -0.20 -0.04 1.49 1.23 2x4pE1 ILE 92 HG13 0.00 0.07 -0.24 -0.04 1.21 1.00 2x4pE1 ILE 92 HG23 0.02 -0.03 -0.25 -0.04 0.93 0.63 2x4pE1 ILE 92 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.77 2x4pE1 VAL 93 H 0.03 0.59 0.27 -0.55 8.24 8.58 2x4pE1 VAL 93 HA 0.05 0.14 0.92 -0.75 4.13 4.49 2x4pE1 VAL 93 HB 0.07 -0.06 0.03 -0.04 2.12 2.12 2x4pE1 VAL 93 HG13 0.07 0.04 0.04 -0.04 0.97 1.08 2x4pE1 VAL 93 HG23 0.03 0.07 -0.17 -0.04 0.95 0.83 2x4pE1 LYS 94 H 0.07 0.15 0.13 -0.55 8.42 8.21 2x4pE1 LYS 94 HA 0.13 0.11 0.78 -0.75 4.32 4.59 2x4pE1 LYS 94 HB2 0.06 -0.01 0.02 -0.04 1.87 1.89 2x4pE1 LYS 94 HB3 0.09 0.07 0.06 -0.04 1.79 1.97 2x4pE1 LYS 94 HG2 0.06 -0.01 -0.07 -0.04 1.46 1.40 2x4pE1 LYS 94 HG3 0.05 -0.03 -0.04 -0.04 1.46 1.40 2x4pE1 LYS 94 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 2x4pE1 LYS 94 HD3 0.03 0.02 -0.02 -0.04 1.68 1.66 2x4pE1 LYS 94 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 2x4pE1 LYS 94 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2x4pE1 TRP 95 H 0.33 0.78 0.35 -0.55 7.97 8.88 2x4pE1 TRP 95 HA 0.07 0.15 0.72 -0.75 4.62 4.80 2x4pE1 TRP 95 HB2 0.05 -0.01 -0.14 -0.04 3.23 3.09 2x4pE1 TRP 95 HB3 0.14 -0.05 0.15 -0.04 3.23 3.42 2x4pE1 TRP 95 HD1 0.07 0.20 -0.29 -0.04 7.22 7.16 2x4pE1 TRP 95 HE1 0.11 -0.05 -0.09 -0.04 10.20 10.12 2x4pE1 TRP 95 HE3 0.36 -0.07 0.00 -0.04 7.59 7.83 2x4pE1 TRP 95 HZ2 0.24 0.02 -0.01 -0.04 7.44 7.65 2x4pE1 TRP 95 HZ3 0.46 0.06 -0.06 -0.04 7.13 7.55 2x4pE1 TRP 95 HH2 0.31 0.00 -0.06 -0.04 7.19 7.40 2x4pE1 ASP 96 H 0.01 0.30 0.12 -0.55 8.40 8.28 2x4pE1 ASP 96 HA -0.30 0.15 0.85 -0.75 4.63 4.57 2x4pE1 ASP 96 HB2 -0.04 0.05 -0.00 -0.04 2.71 2.68 2x4pE1 ASP 96 HB3 -0.05 0.02 0.17 -0.04 2.70 2.80 2x4pE1 ARG 97 H -0.77 0.26 0.06 -0.55 8.46 7.46 2x4pE1 ARG 97 HA -0.43 0.07 0.28 -0.75 4.34 3.50 2x4pE1 ARG 97 HB2 -0.24 -0.03 0.18 -0.04 1.90 1.77 2x4pE1 ARG 97 HB3 -1.67 0.02 0.07 -0.04 1.80 0.18 2x4pE1 ARG 97 HG2 -0.38 0.02 0.03 -0.04 1.67 1.30 2x4pE1 ARG 97 HG3 -0.21 0.03 -0.26 -0.04 1.67 1.19 2x4pE1 ARG 97 HD2 -0.05 -0.00 -0.01 -0.04 3.22 3.11 2x4pE1 ARG 97 HD3 -0.00 0.00 0.06 -0.04 3.22 3.24 2x4pE1 ASP 98 H -0.19 0.03 -0.81 -0.55 8.40 6.89 2x4pE1 ASP 98 HA -0.03 -0.14 0.31 -0.75 4.63 4.03 2x4pE1 ASP 98 HB2 -0.02 -0.00 0.15 -0.04 2.71 2.80 2x4pE1 ASP 98 HB3 -0.06 0.13 -0.25 -0.04 2.70 2.48 2x4pE1 MET 99 H -0.02 0.13 0.02 -0.55 8.47 8.05 2x4pE1 MET 99 HA -0.00 0.11 0.15 -0.75 4.52 4.02 2x4pE1 MET 99 HB2 -0.01 0.07 -0.12 -0.04 2.15 2.04 2x4pE1 MET 99 HB3 0.03 0.05 0.03 -0.04 2.03 2.09 2x4pE1 MET 99 HG2 -0.04 -0.15 -0.18 -0.04 2.63 2.22 2x4pE1 MET 99 HG3 -0.01 0.50 0.15 -0.04 2.56 3.15 2x4pE1 MET 99 HE3 0.00 -0.01 0.05 -0.04 2.10 2.10