============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 12 1.000 -12.701 9.875 -3.648 -99.200 -91.000 PHE 19 1.000 -20.600 0.700 -1.807 -99.200 -91.000 TYR 24 0.840 -26.776 -0.657 1.909 -99.200 -91.000 HIS 27 0.900 -25.525 6.715 5.179 -99.200 -91.000 HIS 28 0.900 -18.014 3.987 0.414 -99.200 -91.000 TYR 31 0.840 -22.767 8.045 7.333 -99.200 -91.000 HIS 33 0.900 -14.469 7.640 -0.922 -99.200 -91.000 HIS 35 0.900 -11.662 12.063 6.010 -99.200 -91.000 PHE 39 1.000 -3.885 7.696 -4.848 -99.200 -91.000 PHE 50 1.000 4.404 7.635 1.076 -99.200 -91.000 PHE 52 1.000 2.483 16.685 1.187 -99.200 -91.000 HIS 55 0.900 7.084 12.689 0.123 -99.200 -91.000 HIS 59 0.900 7.240 4.819 -0.732 -99.200 -91.000 HIS 63 0.900 7.503 0.064 -2.387 -99.200 -91.000 TYR 69 0.840 13.905 -11.094 -10.848 -99.200 -91.000 PHE 73 1.000 9.839 -21.889 -16.056 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlkA4 GLY 1 HA2 -0.00 -0.03 0.15 -0.51 4.01 3.62 2dlkA4 GLY 1 HA3 -0.00 -0.06 0.17 -0.51 4.01 3.60 2dlkA4 SER 2 H -0.01 0.20 0.13 -0.55 8.46 8.23 2dlkA4 SER 2 HA -0.01 0.09 0.63 -0.75 4.49 4.44 2dlkA4 SER 2 HB2 -0.01 -0.05 -0.06 -0.04 3.95 3.79 2dlkA4 SER 2 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 2dlkA4 SER 3 H -0.01 0.16 0.16 -0.55 8.46 8.22 2dlkA4 SER 3 HA -0.01 0.22 0.91 -0.75 4.49 4.86 2dlkA4 SER 3 HB2 -0.02 0.01 0.04 -0.04 3.95 3.95 2dlkA4 SER 3 HB3 -0.02 -0.10 0.09 -0.04 3.93 3.86 2dlkA4 GLY 4 H -0.02 0.08 0.00 -0.55 8.43 7.95 2dlkA4 GLY 4 HA2 -0.03 -0.04 0.36 -0.51 4.01 3.80 2dlkA4 GLY 4 HA3 -0.02 0.19 0.58 -0.51 4.01 4.25 2dlkA4 SER 5 H -0.02 0.08 0.11 -0.55 8.46 8.08 2dlkA4 SER 5 HA -0.01 0.22 0.81 -0.75 4.49 4.75 2dlkA4 SER 5 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 2dlkA4 SER 5 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.94 2dlkA4 SER 6 H -0.01 0.11 0.14 -0.55 8.46 8.16 2dlkA4 SER 6 HA -0.01 0.08 0.34 -0.75 4.49 4.14 2dlkA4 SER 6 HB2 -0.00 0.09 0.04 -0.04 3.95 4.03 2dlkA4 SER 6 HB3 -0.00 -0.02 0.14 -0.04 3.93 4.01 2dlkA4 GLY 7 H -0.00 -0.07 -0.19 -0.55 8.43 7.62 2dlkA4 GLY 7 HA2 0.00 0.01 0.20 -0.51 4.01 3.71 2dlkA4 GLY 7 HA3 -0.02 0.17 0.45 -0.51 4.01 4.10 2dlkA4 MET 8 H 0.06 0.66 0.22 -0.55 8.47 8.86 2dlkA4 MET 8 HA 0.04 0.23 0.96 -0.75 4.52 5.00 2dlkA4 MET 8 HB2 0.11 0.08 0.16 -0.04 2.15 2.46 2dlkA4 MET 8 HB3 0.09 0.04 0.02 -0.04 2.03 2.13 2dlkA4 MET 8 HG2 0.04 0.04 0.01 -0.04 2.63 2.68 2dlkA4 MET 8 HG3 0.04 -0.04 -0.15 -0.04 2.56 2.37 2dlkA4 MET 8 HE3 0.06 0.01 -0.14 -0.04 2.10 1.98 2dlkA4 PRO 9 HA 0.03 0.27 0.56 -0.51 4.44 4.78 2dlkA4 PRO 9 HB2 0.05 0.06 -0.13 -0.04 2.28 2.22 2dlkA4 PRO 9 HB3 0.02 0.03 -0.01 -0.04 2.02 2.02 2dlkA4 PRO 9 HG2 0.04 -0.01 -0.01 -0.04 2.03 2.02 2dlkA4 PRO 9 HG3 0.03 0.05 0.01 -0.04 2.03 2.07 2dlkA4 PRO 9 HD2 0.04 0.04 0.24 -0.04 3.68 3.96 2dlkA4 PRO 9 HD3 0.02 0.26 0.10 -0.04 3.65 3.99 2dlkA4 CYS 10 H 0.11 0.50 0.30 -0.55 8.50 8.86 2dlkA4 CYS 10 HA 0.21 0.00 0.55 -0.75 4.58 4.59 2dlkA4 CYS 10 HB2 0.35 0.03 0.09 -0.04 2.97 3.40 2dlkA4 CYS 10 HB3 0.23 -0.06 0.22 -0.04 2.97 3.31 2dlkA4 ASP 11 H 0.10 0.17 0.20 -0.55 8.40 8.32 2dlkA4 ASP 11 HA 0.05 0.05 0.25 -0.75 4.63 4.22 2dlkA4 ASP 11 HB2 0.03 0.02 0.12 -0.04 2.71 2.83 2dlkA4 ASP 11 HB3 0.04 -0.05 0.08 -0.04 2.70 2.72 2dlkA4 PHE 12 H 0.13 -0.10 -0.56 -0.55 8.34 7.26 2dlkA4 PHE 12 HA -0.06 0.07 0.43 -0.75 4.62 4.30 2dlkA4 PHE 12 HB2 -0.45 -0.08 0.06 -0.04 3.15 2.64 2dlkA4 PHE 12 HB3 -0.25 -0.06 0.01 -0.04 3.06 2.72 2dlkA4 PHE 12 HD2 -0.16 0.12 -0.02 -0.04 7.28 7.18 2dlkA4 PHE 12 HE2 -0.01 0.03 0.02 -0.04 7.38 7.38 2dlkA4 PHE 12 HZ 0.02 -0.04 0.05 -0.04 7.32 7.32 2dlkA4 PRO 13 HA 0.14 0.08 0.45 -0.51 4.44 4.60 2dlkA4 PRO 13 HB2 0.18 0.01 0.00 -0.04 2.28 2.43 2dlkA4 PRO 13 HB3 0.06 0.05 0.14 -0.04 2.02 2.22 2dlkA4 PRO 13 HG2 -0.00 0.02 0.09 -0.04 2.03 2.09 2dlkA4 PRO 13 HG3 -0.11 0.03 0.10 -0.04 2.03 2.01 2dlkA4 PRO 13 HD2 -0.98 0.05 0.25 -0.04 3.68 2.96 2dlkA4 PRO 13 HD3 -0.25 0.22 0.27 -0.04 3.65 3.84 2dlkA4 GLY 14 H 0.19 0.15 0.10 -0.55 8.43 8.32 2dlkA4 GLY 14 HA2 0.23 0.02 0.36 -0.51 4.01 4.10 2dlkA4 GLY 14 HA3 0.33 0.13 0.48 -0.51 4.01 4.44 2dlkA4 CYS 15 H 0.30 0.49 -0.80 -0.55 8.50 7.94 2dlkA4 CYS 15 HA 0.17 0.04 0.26 -0.75 4.58 4.29 2dlkA4 CYS 15 HB2 0.40 0.03 -0.00 -0.04 2.97 3.36 2dlkA4 CYS 15 HB3 0.27 0.11 0.08 -0.04 2.97 3.38 2dlkA4 GLY 16 H 0.14 0.16 -0.19 -0.55 8.43 7.99 2dlkA4 GLY 16 HA2 0.06 -0.03 0.25 -0.51 4.01 3.78 2dlkA4 GLY 16 HA3 0.05 0.14 0.40 -0.51 4.01 4.10 2dlkA4 ARG 17 H 0.06 0.04 0.01 -0.55 8.46 8.02 2dlkA4 ARG 17 HA -0.17 0.26 0.92 -0.75 4.34 4.59 2dlkA4 ARG 17 HB2 -0.01 -0.09 -0.03 -0.04 1.90 1.72 2dlkA4 ARG 17 HB3 -0.57 0.01 -0.06 -0.04 1.80 1.14 2dlkA4 ARG 17 HG2 -0.09 0.12 -0.10 -0.04 1.67 1.55 2dlkA4 ARG 17 HG3 0.04 0.08 -0.34 -0.04 1.67 1.41 2dlkA4 ARG 17 HD2 0.00 -0.06 -0.07 -0.04 3.22 3.04 2dlkA4 ARG 17 HD3 -0.12 -0.02 -0.04 -0.04 3.22 3.00 2dlkA4 ILE 18 H -0.46 0.25 0.13 -0.55 8.25 7.63 2dlkA4 ILE 18 HA -0.15 0.33 0.80 -0.75 4.18 4.40 2dlkA4 ILE 18 HB -0.17 0.01 -0.04 -0.04 1.89 1.64 2dlkA4 ILE 18 HG12 -0.04 -0.01 -0.34 -0.04 1.49 1.05 2dlkA4 ILE 18 HG13 -0.10 -0.10 -0.61 -0.04 1.21 0.36 2dlkA4 ILE 18 HG23 -0.05 0.06 -0.38 -0.04 0.93 0.52 2dlkA4 ILE 18 HD13 -0.04 0.04 -0.14 -0.04 0.88 0.70 2dlkA4 PHE 19 H 0.10 0.67 0.24 -0.55 8.34 8.80 2dlkA4 PHE 19 HA -0.07 0.17 0.92 -0.75 4.62 4.88 2dlkA4 PHE 19 HB2 0.02 0.10 0.03 -0.04 3.15 3.25 2dlkA4 PHE 19 HB3 -0.02 -0.13 0.03 -0.04 3.06 2.91 2dlkA4 PHE 19 HD2 -0.00 0.07 -0.10 -0.04 7.28 7.21 2dlkA4 PHE 19 HE2 -0.14 0.01 -0.13 -0.04 7.38 7.08 2dlkA4 PHE 19 HZ -1.18 0.02 -0.10 -0.04 7.32 6.02 2dlkA4 SER 20 H -0.01 0.15 0.15 -0.55 8.46 8.20 2dlkA4 SER 20 HA 0.00 0.06 0.50 -0.75 4.49 4.29 2dlkA4 SER 20 HB2 -0.10 -0.05 0.20 -0.04 3.95 3.96 2dlkA4 SER 20 HB3 -0.04 0.02 0.01 -0.04 3.93 3.88 2dlkA4 ASN 21 H -0.03 0.02 0.06 -0.55 8.53 8.03 2dlkA4 ASN 21 HA 0.05 0.23 0.67 -0.75 4.76 4.95 2dlkA4 ASN 21 HB2 0.04 0.08 0.09 -0.04 2.88 3.04 2dlkA4 ASN 21 HB3 0.22 -0.11 -0.02 -0.04 2.79 2.84 2dlkA4 ASN 21 HD21 0.17 0.02 0.02 -0.04 7.03 7.20 2dlkA4 ASN 21 HD22 0.06 0.09 0.06 -0.04 7.74 7.91 2dlkA4 ARG 22 H 0.06 0.15 0.16 -0.55 8.46 8.29 2dlkA4 ARG 22 HA 0.05 0.23 0.65 -0.75 4.34 4.52 2dlkA4 ARG 22 HB2 0.03 -0.02 0.20 -0.04 1.90 2.08 2dlkA4 ARG 22 HB3 0.03 0.04 -0.00 -0.04 1.80 1.82 2dlkA4 ARG 22 HG2 0.04 0.05 -0.02 -0.04 1.67 1.70 2dlkA4 ARG 22 HG3 0.03 0.05 0.03 -0.04 1.67 1.74 2dlkA4 ARG 22 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 2dlkA4 ARG 22 HD3 0.04 0.03 0.02 -0.04 3.22 3.27 2dlkA4 GLN 23 H 0.05 0.13 0.10 -0.55 8.47 8.21 2dlkA4 GLN 23 HA -0.01 0.09 0.33 -0.75 4.36 4.01 2dlkA4 GLN 23 HB2 0.02 -0.05 0.05 -0.04 2.15 2.13 2dlkA4 GLN 23 HB3 -0.12 0.10 -0.01 -0.04 2.02 1.95 2dlkA4 GLN 23 HG2 -0.03 0.08 0.06 -0.04 2.40 2.47 2dlkA4 GLN 23 HG3 0.01 -0.06 0.12 -0.04 2.39 2.41 2dlkA4 GLN 23 HE21 0.01 -0.01 0.05 -0.04 6.97 6.98 2dlkA4 GLN 23 HE22 0.01 0.05 0.03 -0.04 7.69 7.74 2dlkA4 TYR 24 H 0.20 -0.04 -0.74 -0.55 8.29 7.16 2dlkA4 TYR 24 HA -0.12 0.10 0.36 -0.75 4.56 4.15 2dlkA4 TYR 24 HB2 -0.02 -0.02 -0.07 -0.04 3.06 2.91 2dlkA4 TYR 24 HB3 -0.08 0.08 -0.09 -0.04 2.98 2.85 2dlkA4 TYR 24 HD2 0.02 -0.04 -0.04 -0.04 7.15 7.04 2dlkA4 TYR 24 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 2dlkA4 LEU 25 H -0.07 0.25 -0.12 -0.55 8.37 7.88 2dlkA4 LEU 25 HA -0.97 0.05 0.38 -0.75 4.35 3.05 2dlkA4 LEU 25 HB2 -0.03 0.08 0.13 -0.04 1.64 1.78 2dlkA4 LEU 25 HB3 -0.03 -0.00 0.23 -0.04 1.64 1.80 2dlkA4 LEU 25 HG 0.02 -0.04 -0.25 -0.04 1.64 1.33 2dlkA4 LEU 25 HD13 0.13 0.01 -0.07 -0.04 0.93 0.96 2dlkA4 LEU 25 HD23 0.08 0.03 -0.02 -0.04 0.89 0.93 2dlkA4 ASN 26 H -0.04 0.42 -0.07 -0.55 8.53 8.29 2dlkA4 ASN 26 HA 0.01 0.05 0.34 -0.75 4.76 4.40 2dlkA4 ASN 26 HB2 0.01 -0.02 0.02 -0.04 2.88 2.84 2dlkA4 ASN 26 HB3 0.01 0.03 0.02 -0.04 2.79 2.82 2dlkA4 ASN 26 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.97 2dlkA4 ASN 26 HD22 0.01 0.04 -0.03 -0.04 7.74 7.72 2dlkA4 HIS 27 H 0.02 0.51 -0.18 -0.55 8.41 8.22 2dlkA4 HIS 27 HA -0.04 0.02 0.35 -0.75 4.63 4.20 2dlkA4 HIS 27 HB2 -0.21 0.17 0.17 -0.04 3.26 3.34 2dlkA4 HIS 27 HB3 -0.29 0.05 0.05 -0.04 3.20 2.96 2dlkA4 HIS 27 HD2 -0.73 0.01 -0.11 -0.04 6.97 6.09 2dlkA4 HIS 27 HE1 -0.07 0.00 -0.01 -0.04 7.75 7.63 2dlkA4 HIS 28 H -0.02 0.46 -0.44 -0.55 8.41 7.87 2dlkA4 HIS 28 HA -0.02 -0.01 0.54 -0.75 4.63 4.38 2dlkA4 HIS 28 HB2 -0.15 -0.04 0.11 -0.04 3.26 3.15 2dlkA4 HIS 28 HB3 -0.46 0.20 0.28 -0.04 3.20 3.18 2dlkA4 HIS 28 HD2 0.11 0.02 -0.09 -0.04 6.97 6.97 2dlkA4 HIS 28 HE1 0.11 0.05 -0.05 -0.04 7.75 7.82 2dlkA4 LYS 29 H 0.02 0.65 0.01 -0.55 8.42 8.55 2dlkA4 LYS 29 HA -0.04 -0.03 0.46 -0.75 4.32 3.96 2dlkA4 LYS 29 HB2 0.02 0.09 0.09 -0.04 1.87 2.03 2dlkA4 LYS 29 HB3 0.02 -0.00 0.04 -0.04 1.79 1.81 2dlkA4 LYS 29 HG2 0.14 -0.06 0.02 -0.04 1.46 1.52 2dlkA4 LYS 29 HG3 0.13 0.27 0.01 -0.04 1.46 1.83 2dlkA4 LYS 29 HD2 0.05 0.03 -0.02 -0.04 1.69 1.71 2dlkA4 LYS 29 HD3 0.09 -0.13 -0.01 -0.04 1.68 1.59 2dlkA4 LYS 29 HE2 0.04 -0.04 -0.06 -0.04 2.99 2.90 2dlkA4 LYS 29 HE3 0.03 -0.02 -0.31 -0.04 2.99 2.65 2dlkA4 LYS 30 H -0.03 0.38 -0.39 -0.55 8.42 7.82 2dlkA4 LYS 30 HA -0.03 0.16 0.55 -0.75 4.32 4.25 2dlkA4 LYS 30 HB2 -0.01 0.03 -0.00 -0.04 1.87 1.85 2dlkA4 LYS 30 HB3 0.02 0.02 -0.03 -0.04 1.79 1.76 2dlkA4 LYS 30 HG2 -0.03 0.04 0.06 -0.04 1.46 1.49 2dlkA4 LYS 30 HG3 -0.01 -0.07 -0.02 -0.04 1.46 1.32 2dlkA4 LYS 30 HD2 -0.05 -0.01 -0.09 -0.04 1.69 1.50 2dlkA4 LYS 30 HD3 -0.11 0.04 0.06 -0.04 1.68 1.63 2dlkA4 LYS 30 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 2dlkA4 LYS 30 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 2dlkA4 TYR 31 H 0.02 0.18 -0.28 -0.55 8.29 7.66 2dlkA4 TYR 31 HA -0.18 0.15 0.81 -0.75 4.56 4.58 2dlkA4 TYR 31 HB2 -0.17 0.15 0.28 -0.04 3.06 3.29 2dlkA4 TYR 31 HB3 -0.11 -0.04 0.02 -0.04 2.98 2.81 2dlkA4 TYR 31 HD2 -0.29 -0.01 -0.08 -0.04 7.15 6.73 2dlkA4 TYR 31 HE2 -0.25 -0.04 -0.02 -0.04 6.85 6.50 2dlkA4 GLN 32 H -0.13 0.41 0.26 -0.55 8.47 8.47 2dlkA4 GLN 32 HA -0.19 0.07 0.50 -0.75 4.36 3.98 2dlkA4 GLN 32 HB2 -0.71 0.17 0.23 -0.04 2.15 1.80 2dlkA4 GLN 32 HB3 -0.45 0.00 0.00 -0.04 2.02 1.53 2dlkA4 GLN 32 HG2 0.02 -0.05 0.07 -0.04 2.40 2.40 2dlkA4 GLN 32 HG3 0.22 -0.03 0.06 -0.04 2.39 2.60 2dlkA4 GLN 32 HE21 0.15 -0.02 0.00 -0.04 6.97 7.06 2dlkA4 GLN 32 HE22 0.03 0.01 -0.00 -0.04 7.69 7.69 2dlkA4 HIS 33 H -0.32 0.28 0.03 -0.55 8.41 7.86 2dlkA4 HIS 33 HA -0.41 0.12 0.51 -0.75 4.63 4.10 2dlkA4 HIS 33 HB2 -0.22 0.12 0.20 -0.04 3.26 3.33 2dlkA4 HIS 33 HB3 -0.26 -0.01 0.17 -0.04 3.20 3.05 2dlkA4 HIS 33 HD2 -0.54 -0.02 -0.08 -0.04 6.97 6.28 2dlkA4 HIS 33 HE1 -0.61 0.02 -0.03 -0.04 7.75 7.08 2dlkA4 ILE 34 H -0.24 0.06 -1.51 -0.55 8.25 6.00 2dlkA4 ILE 34 HA -0.09 0.03 0.21 -0.75 4.18 3.57 2dlkA4 ILE 34 HB -0.18 0.20 0.04 -0.04 1.89 1.90 2dlkA4 ILE 34 HG12 -0.10 -0.09 -0.01 -0.04 1.49 1.25 2dlkA4 ILE 34 HG13 -0.04 -0.07 -0.31 -0.04 1.21 0.76 2dlkA4 ILE 34 HG23 -0.26 -0.01 -0.04 -0.04 0.93 0.58 2dlkA4 ILE 34 HD13 -0.11 -0.01 0.11 -0.04 0.88 0.83 2dlkA4 HIS 35 H -0.56 0.13 -0.43 -0.55 8.41 7.01 2dlkA4 HIS 35 HA -0.02 0.17 0.89 -0.75 4.63 4.92 2dlkA4 HIS 35 HB2 -0.03 -0.10 0.12 -0.04 3.26 3.21 2dlkA4 HIS 35 HB3 -0.05 -0.01 -0.07 -0.04 3.20 3.03 2dlkA4 HIS 35 HD2 -0.07 -0.03 -0.04 -0.04 6.97 6.79 2dlkA4 HIS 35 HE1 -0.08 -0.06 -0.11 -0.04 7.75 7.45 2dlkA4 GLN 36 H 0.15 0.06 0.13 -0.55 8.47 8.27 2dlkA4 GLN 36 HA 0.13 0.09 0.60 -0.75 4.36 4.43 2dlkA4 GLN 36 HB2 0.05 -0.05 0.15 -0.04 2.15 2.26 2dlkA4 GLN 36 HB3 0.08 0.06 0.06 -0.04 2.02 2.17 2dlkA4 GLN 36 HG2 0.07 -0.03 0.10 -0.04 2.40 2.50 2dlkA4 GLN 36 HG3 0.06 -0.03 0.05 -0.04 2.39 2.42 2dlkA4 GLN 36 HE21 0.09 -0.02 0.04 -0.04 6.97 7.03 2dlkA4 GLN 36 HE22 0.13 0.00 0.01 -0.04 7.69 7.79 2dlkA4 LYS 37 H 0.07 0.13 0.22 -0.55 8.42 8.28 2dlkA4 LYS 37 HA 0.06 0.16 0.82 -0.75 4.32 4.61 2dlkA4 LYS 37 HB2 -0.04 0.00 0.11 -0.04 1.87 1.89 2dlkA4 LYS 37 HB3 -0.10 0.07 -0.00 -0.04 1.79 1.72 2dlkA4 LYS 37 HG2 -0.25 0.00 -0.02 -0.04 1.46 1.15 2dlkA4 LYS 37 HG3 -0.05 -0.08 0.06 -0.04 1.46 1.34 2dlkA4 LYS 37 HD2 -0.09 0.03 -0.75 -0.04 1.69 0.84 2dlkA4 LYS 37 HD3 -0.06 0.04 -0.13 -0.04 1.68 1.50 2dlkA4 LYS 37 HE2 -0.07 -0.02 -0.17 -0.04 2.99 2.69 2dlkA4 LYS 37 HE3 0.04 0.02 -0.07 -0.04 2.99 2.94 2dlkA4 SER 38 H -0.01 0.14 0.15 -0.55 8.46 8.19 2dlkA4 SER 38 HA -0.06 0.18 0.94 -0.75 4.49 4.80 2dlkA4 SER 38 HB2 0.01 -0.05 -0.04 -0.04 3.95 3.83 2dlkA4 SER 38 HB3 0.04 0.32 0.18 -0.04 3.93 4.44 2dlkA4 PHE 39 H 0.12 0.16 0.13 -0.55 8.34 8.20 2dlkA4 PHE 39 HA 0.09 0.10 0.50 -0.75 4.62 4.56 2dlkA4 PHE 39 HB2 0.11 -0.00 0.11 -0.04 3.15 3.32 2dlkA4 PHE 39 HB3 0.10 0.04 -0.03 -0.04 3.06 3.12 2dlkA4 PHE 39 HD2 0.09 -0.01 0.04 -0.04 7.28 7.36 2dlkA4 PHE 39 HE2 0.09 -0.02 -0.03 -0.04 7.38 7.37 2dlkA4 PHE 39 HZ 0.08 -0.02 -0.05 -0.04 7.32 7.29 2dlkA4 SER 40 H 0.33 0.19 0.17 -0.55 8.46 8.60 2dlkA4 SER 40 HA 0.21 0.16 0.93 -0.75 4.49 5.03 2dlkA4 SER 40 HB2 0.12 -0.03 -0.01 -0.04 3.95 3.99 2dlkA4 SER 40 HB3 0.09 0.11 -0.08 -0.04 3.93 4.02 2dlkA4 CYS 41 H 0.18 0.63 0.19 -0.55 8.50 8.95 2dlkA4 CYS 41 HA 0.08 0.10 0.57 -0.75 4.58 4.58 2dlkA4 CYS 41 HB2 0.32 0.08 0.08 -0.04 2.97 3.42 2dlkA4 CYS 41 HB3 0.11 -0.11 0.18 -0.04 2.97 3.11 2dlkA4 PRO 42 HA 0.00 0.13 0.35 -0.51 4.44 4.42 2dlkA4 PRO 42 HB2 -0.03 0.02 0.05 -0.04 2.28 2.28 2dlkA4 PRO 42 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 2dlkA4 PRO 42 HG2 -0.08 0.00 0.01 -0.04 2.03 1.92 2dlkA4 PRO 42 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 2dlkA4 PRO 42 HD2 -0.06 0.00 0.24 -0.04 3.68 3.82 2dlkA4 PRO 42 HD3 -0.01 0.28 0.29 -0.04 3.65 4.16 2dlkA4 GLU 43 H -0.10 -0.05 -0.59 -0.55 8.60 7.31 2dlkA4 GLU 43 HA -0.06 0.19 0.57 -0.75 4.29 4.23 2dlkA4 GLU 43 HB2 -0.16 -0.11 0.10 -0.04 2.09 1.87 2dlkA4 GLU 43 HB3 -0.07 -0.09 0.04 -0.04 1.99 1.84 2dlkA4 GLU 43 HG2 -0.35 -0.02 -0.02 -0.04 2.34 1.91 2dlkA4 GLU 43 HG3 -1.26 0.01 0.04 -0.04 2.34 1.09 2dlkA4 PRO 44 HA 0.00 0.17 0.40 -0.51 4.44 4.51 2dlkA4 PRO 44 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 2dlkA4 PRO 44 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 2dlkA4 PRO 44 HG2 0.00 -0.11 0.17 -0.04 2.03 2.05 2dlkA4 PRO 44 HG3 -0.00 0.10 0.12 -0.04 2.03 2.20 2dlkA4 PRO 44 HD2 -0.02 0.02 0.27 -0.04 3.68 3.91 2dlkA4 PRO 44 HD3 -0.01 0.33 0.29 -0.04 3.65 4.22 2dlkA4 ALA 45 H 0.01 0.10 0.01 -0.55 8.40 7.98 2dlkA4 ALA 45 HA 0.02 0.11 0.38 -0.75 4.34 4.09 2dlkA4 ALA 45 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 2dlkA4 CYS 46 H 0.05 -0.07 -0.29 -0.55 8.50 7.64 2dlkA4 CYS 46 HA 0.10 0.13 0.47 -0.75 4.58 4.52 2dlkA4 CYS 46 HB2 0.24 0.03 0.03 -0.04 2.97 3.23 2dlkA4 CYS 46 HB3 0.09 -0.10 0.08 -0.04 2.97 2.99 2dlkA4 GLY 47 H 0.03 0.14 -0.14 -0.55 8.43 7.91 2dlkA4 GLY 47 HA2 0.04 0.17 0.38 -0.51 4.01 4.09 2dlkA4 GLY 47 HA3 0.02 0.05 0.31 -0.51 4.01 3.89 2dlkA4 LYS 48 H 0.13 -0.11 -0.22 -0.55 8.42 7.67 2dlkA4 LYS 48 HA -0.08 0.22 0.72 -0.75 4.32 4.41 2dlkA4 LYS 48 HB2 0.09 0.02 -0.03 -0.04 1.87 1.91 2dlkA4 LYS 48 HB3 0.08 -0.06 -0.05 -0.04 1.79 1.71 2dlkA4 LYS 48 HG2 -1.00 0.12 0.09 -0.04 1.46 0.64 2dlkA4 LYS 48 HG3 -0.26 0.03 0.15 -0.04 1.46 1.34 2dlkA4 LYS 48 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 2dlkA4 LYS 48 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 2dlkA4 LYS 48 HE2 -0.39 0.04 0.04 -0.04 2.99 2.64 2dlkA4 LYS 48 HE3 -0.13 -0.01 0.04 -0.04 2.99 2.85 2dlkA4 SER 49 H -0.47 0.18 0.20 -0.55 8.46 7.82 2dlkA4 SER 49 HA 0.01 0.22 0.96 -0.75 4.49 4.92 2dlkA4 SER 49 HB2 -0.06 0.01 0.03 -0.04 3.95 3.89 2dlkA4 SER 49 HB3 -0.08 0.08 -0.10 -0.04 3.93 3.80 2dlkA4 PHE 50 H 0.15 0.48 0.09 -0.55 8.34 8.51 2dlkA4 PHE 50 HA 0.02 0.03 0.64 -0.75 4.62 4.55 2dlkA4 PHE 50 HB2 0.11 0.05 -0.05 -0.04 3.15 3.22 2dlkA4 PHE 50 HB3 0.19 -0.12 -0.08 -0.04 3.06 3.01 2dlkA4 PHE 50 HD2 0.07 -0.03 -0.27 -0.04 7.28 7.02 2dlkA4 PHE 50 HE2 -0.25 -0.02 -0.20 -0.04 7.38 6.88 2dlkA4 PHE 50 HZ -1.43 -0.01 -0.08 -0.04 7.32 5.76 2dlkA4 ASN 51 H -0.14 0.14 0.11 -0.55 8.53 8.09 2dlkA4 ASN 51 HA -0.11 0.11 0.43 -0.75 4.76 4.44 2dlkA4 ASN 51 HB2 -0.75 -0.06 0.15 -0.04 2.88 2.18 2dlkA4 ASN 51 HB3 -0.48 0.03 -0.01 -0.04 2.79 2.28 2dlkA4 ASN 51 HD21 -0.13 0.03 0.02 -0.04 7.03 6.91 2dlkA4 ASN 51 HD22 -0.12 0.04 -0.01 -0.04 7.74 7.61 2dlkA4 PHE 52 H -0.35 0.00 -0.07 -0.55 8.34 7.37 2dlkA4 PHE 52 HA 0.09 0.19 0.60 -0.75 4.62 4.75 2dlkA4 PHE 52 HB2 0.15 -0.13 0.01 -0.04 3.15 3.13 2dlkA4 PHE 52 HB3 0.08 -0.03 0.13 -0.04 3.06 3.20 2dlkA4 PHE 52 HD2 0.01 0.01 0.01 -0.04 7.28 7.28 2dlkA4 PHE 52 HE2 -0.05 0.06 0.01 -0.04 7.38 7.35 2dlkA4 PHE 52 HZ -0.03 0.05 0.01 -0.04 7.32 7.31 2dlkA4 LYS 53 H 0.25 0.17 0.21 -0.55 8.42 8.50 2dlkA4 LYS 53 HA 0.30 0.24 0.68 -0.75 4.32 4.78 2dlkA4 LYS 53 HB2 0.17 -0.02 0.12 -0.04 1.87 2.10 2dlkA4 LYS 53 HB3 0.27 0.05 0.08 -0.04 1.79 2.15 2dlkA4 LYS 53 HG2 0.15 -0.02 0.10 -0.04 1.46 1.65 2dlkA4 LYS 53 HG3 0.13 0.05 0.07 -0.04 1.46 1.67 2dlkA4 LYS 53 HD2 0.26 0.01 0.03 -0.04 1.69 1.94 2dlkA4 LYS 53 HD3 0.32 -0.02 -0.01 -0.04 1.68 1.92 2dlkA4 LYS 53 HE2 -0.01 0.07 0.06 -0.04 2.99 3.07 2dlkA4 LYS 53 HE3 -0.11 0.01 0.03 -0.04 2.99 2.88 2dlkA4 LYS 54 H 0.18 0.09 0.09 -0.55 8.42 8.22 2dlkA4 LYS 54 HA 0.08 0.14 0.48 -0.75 4.32 4.27 2dlkA4 LYS 54 HB2 0.05 0.08 0.07 -0.04 1.87 2.03 2dlkA4 LYS 54 HB3 0.07 0.04 0.13 -0.04 1.79 1.98 2dlkA4 LYS 54 HG2 0.00 0.07 0.02 -0.04 1.46 1.51 2dlkA4 LYS 54 HG3 0.12 -0.26 0.04 -0.04 1.46 1.32 2dlkA4 LYS 54 HD2 0.02 0.01 -0.13 -0.04 1.69 1.55 2dlkA4 LYS 54 HD3 0.11 0.01 -0.68 -0.04 1.68 1.08 2dlkA4 LYS 54 HE2 0.03 0.03 -0.08 -0.04 2.99 2.94 2dlkA4 LYS 54 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 2dlkA4 HIS 55 H 0.30 0.02 -0.36 -0.55 8.41 7.82 2dlkA4 HIS 55 HA 0.05 0.14 0.37 -0.75 4.63 4.43 2dlkA4 HIS 55 HB2 0.30 -0.08 0.02 -0.04 3.26 3.46 2dlkA4 HIS 55 HB3 0.33 0.08 -0.13 -0.04 3.20 3.45 2dlkA4 HIS 55 HD2 0.07 -0.00 -0.01 -0.04 6.97 6.97 2dlkA4 HIS 55 HE1 0.21 0.04 0.00 -0.04 7.75 7.96 2dlkA4 LEU 56 H 0.10 0.09 -0.71 -0.55 8.37 7.30 2dlkA4 LEU 56 HA -0.77 0.15 0.46 -0.75 4.35 3.43 2dlkA4 LEU 56 HB2 0.06 0.13 -0.00 -0.04 1.64 1.79 2dlkA4 LEU 56 HB3 0.06 0.10 0.12 -0.04 1.64 1.87 2dlkA4 LEU 56 HG 0.12 0.02 -0.18 -0.04 1.64 1.56 2dlkA4 LEU 56 HD13 -0.15 0.00 -0.25 -0.04 0.93 0.48 2dlkA4 LEU 56 HD23 -0.28 -0.02 -0.16 -0.04 0.89 0.39 2dlkA4 LYS 57 H -0.01 0.48 -0.01 -0.55 8.42 8.33 2dlkA4 LYS 57 HA -0.06 0.06 0.39 -0.75 4.32 3.95 2dlkA4 LYS 57 HB2 0.00 0.08 0.16 -0.04 1.87 2.07 2dlkA4 LYS 57 HB3 0.00 0.05 0.14 -0.04 1.79 1.94 2dlkA4 LYS 57 HG2 -0.02 -0.05 -0.07 -0.04 1.46 1.28 2dlkA4 LYS 57 HG3 -0.03 0.02 0.04 -0.04 1.46 1.45 2dlkA4 LYS 57 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 2dlkA4 LYS 57 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 2dlkA4 LYS 57 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2dlkA4 LYS 57 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 2dlkA4 GLU 58 H -0.03 0.40 -0.29 -0.55 8.60 8.13 2dlkA4 GLU 58 HA -0.04 0.04 0.40 -0.75 4.29 3.94 2dlkA4 GLU 58 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 2dlkA4 GLU 58 HB3 -0.00 0.05 0.09 -0.04 1.99 2.09 2dlkA4 GLU 58 HG2 -0.10 0.11 -0.09 -0.04 2.34 2.22 2dlkA4 GLU 58 HG3 -0.09 0.02 -0.39 -0.04 2.34 1.85 2dlkA4 HIS 59 H -0.10 0.28 -0.90 -0.55 8.41 7.15 2dlkA4 HIS 59 HA -0.14 0.11 0.65 -0.75 4.63 4.49 2dlkA4 HIS 59 HB2 -0.51 0.08 0.08 -0.04 3.26 2.87 2dlkA4 HIS 59 HB3 -0.57 0.17 0.15 -0.04 3.20 2.91 2dlkA4 HIS 59 HD2 0.02 -0.00 -0.15 -0.04 6.97 6.79 2dlkA4 HIS 59 HE1 0.23 0.01 0.00 -0.04 7.75 7.95 2dlkA4 MET 60 H -0.07 0.39 -0.12 -0.55 8.47 8.13 2dlkA4 MET 60 HA 0.02 0.10 0.76 -0.75 4.52 4.64 2dlkA4 MET 60 HB2 -0.05 0.10 0.14 -0.04 2.15 2.30 2dlkA4 MET 60 HB3 -0.02 -0.03 0.06 -0.04 2.03 1.99 2dlkA4 MET 60 HG2 0.02 -0.03 -0.10 -0.04 2.63 2.48 2dlkA4 MET 60 HG3 -0.07 0.11 -0.10 -0.04 2.56 2.46 2dlkA4 MET 60 HE3 -0.04 0.00 0.02 -0.04 2.10 2.04 2dlkA4 LYS 61 H -0.06 0.49 0.03 -0.55 8.42 8.33 2dlkA4 LYS 61 HA -0.04 0.05 0.26 -0.75 4.32 3.84 2dlkA4 LYS 61 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.85 2dlkA4 LYS 61 HB3 -0.04 0.06 0.11 -0.04 1.79 1.88 2dlkA4 LYS 61 HG2 -0.06 0.27 -0.03 -0.04 1.46 1.60 2dlkA4 LYS 61 HG3 -0.06 0.02 -0.43 -0.04 1.46 0.95 2dlkA4 LYS 61 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.58 2dlkA4 LYS 61 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 2dlkA4 LYS 61 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2dlkA4 LYS 61 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.91 2dlkA4 LEU 62 H -0.14 0.04 -1.14 -0.55 8.37 6.59 2dlkA4 LEU 62 HA -0.09 0.11 0.73 -0.75 4.35 4.35 2dlkA4 LEU 62 HB2 -0.21 -0.00 -0.03 -0.04 1.64 1.36 2dlkA4 LEU 62 HB3 -0.13 -0.01 -0.02 -0.04 1.64 1.44 2dlkA4 LEU 62 HG -0.42 0.17 -0.07 -0.04 1.64 1.28 2dlkA4 LEU 62 HD13 -0.31 -0.02 -0.00 -0.04 0.93 0.56 2dlkA4 LEU 62 HD23 -0.13 -0.11 -0.10 -0.04 0.89 0.50 2dlkA4 HIS 63 H -0.11 0.17 -0.00 -0.55 8.41 7.92 2dlkA4 HIS 63 HA -0.07 0.08 0.58 -0.75 4.63 4.46 2dlkA4 HIS 63 HB2 -0.12 -0.02 0.32 -0.04 3.26 3.40 2dlkA4 HIS 63 HB3 -0.06 -0.01 0.03 -0.04 3.20 3.12 2dlkA4 HIS 63 HD2 -0.50 0.14 0.04 -0.04 6.97 6.60 2dlkA4 HIS 63 HE1 0.01 -0.04 0.01 -0.04 7.75 7.68 2dlkA4 SER 64 H 0.03 0.60 0.04 -0.55 8.46 8.58 2dlkA4 SER 64 HA 0.02 0.20 0.71 -0.75 4.49 4.67 2dlkA4 SER 64 HB2 0.00 0.01 0.13 -0.04 3.95 4.06 2dlkA4 SER 64 HB3 0.00 -0.06 0.02 -0.04 3.93 3.85 2dlkA4 ASP 65 H -0.01 0.07 -0.95 -0.55 8.40 6.96 2dlkA4 ASP 65 HA -0.01 0.08 0.37 -0.75 4.63 4.31 2dlkA4 ASP 65 HB2 -0.02 -0.09 0.22 -0.04 2.71 2.77 2dlkA4 ASP 65 HB3 -0.04 0.13 0.19 -0.04 2.70 2.94 2dlkA4 THR 66 H -0.01 0.11 0.16 -0.55 8.28 7.99 2dlkA4 THR 66 HA 0.01 0.19 0.40 -0.75 4.39 4.24 2dlkA4 THR 66 HB -0.01 -0.05 0.07 -0.04 4.32 4.28 2dlkA4 THR 66 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.11 2dlkA4 ARG 67 H 0.01 0.01 -0.22 -0.55 8.46 7.71 2dlkA4 ARG 67 HA 0.04 0.02 0.27 -0.75 4.34 3.92 2dlkA4 ARG 67 HB2 0.00 -0.07 0.07 -0.04 1.90 1.87 2dlkA4 ARG 67 HB3 0.02 0.10 -0.08 -0.04 1.80 1.80 2dlkA4 ARG 67 HG2 0.02 0.00 -0.01 -0.04 1.67 1.64 2dlkA4 ARG 67 HG3 0.06 0.02 0.08 -0.04 1.67 1.80 2dlkA4 ARG 67 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2dlkA4 ARG 67 HD3 0.01 -0.01 0.01 -0.04 3.22 3.20 2dlkA4 ASP 68 H 0.05 0.23 -0.89 -0.55 8.40 7.23 2dlkA4 ASP 68 HA 0.06 -0.01 0.59 -0.75 4.63 4.52 2dlkA4 ASP 68 HB2 0.04 0.03 0.09 -0.04 2.71 2.82 2dlkA4 ASP 68 HB3 0.04 0.24 0.02 -0.04 2.70 2.96 2dlkA4 TYR 69 H 0.06 0.24 0.27 -0.55 8.29 8.31 2dlkA4 TYR 69 HA -0.00 0.12 0.63 -0.75 4.56 4.56 2dlkA4 TYR 69 HB2 -0.01 -0.04 0.10 -0.04 3.06 3.07 2dlkA4 TYR 69 HB3 -0.01 0.17 -0.35 -0.04 2.98 2.74 2dlkA4 TYR 69 HD2 -0.02 0.19 -0.08 -0.04 7.15 7.19 2dlkA4 TYR 69 HE2 -0.03 0.01 -0.14 -0.04 6.85 6.65 2dlkA4 ILE 70 H 0.10 0.23 0.13 -0.55 8.25 8.16 2dlkA4 ILE 70 HA -0.35 0.12 0.97 -0.75 4.18 4.16 2dlkA4 ILE 70 HB -0.01 0.09 -0.01 -0.04 1.89 1.92 2dlkA4 ILE 70 HG12 -0.03 -0.08 -0.03 -0.04 1.49 1.31 2dlkA4 ILE 70 HG13 -0.09 0.10 -0.22 -0.04 1.21 0.96 2dlkA4 ILE 70 HG23 -0.06 -0.02 -0.22 -0.04 0.93 0.60 2dlkA4 ILE 70 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.71 2dlkA4 CYS 71 H -0.27 0.09 0.11 -0.55 8.50 7.88 2dlkA4 CYS 71 HA 0.10 0.11 0.45 -0.75 4.58 4.49 2dlkA4 CYS 71 HB2 -0.10 0.03 0.09 -0.04 2.97 2.94 2dlkA4 CYS 71 HB3 -0.08 -0.09 0.15 -0.04 2.97 2.91 2dlkA4 GLU 72 H -0.06 -0.02 -0.02 -0.55 8.60 7.96 2dlkA4 GLU 72 HA -0.07 0.02 0.36 -0.75 4.29 3.85 2dlkA4 GLU 72 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.09 2dlkA4 GLU 72 HB3 0.02 0.20 -0.10 -0.04 1.99 2.07 2dlkA4 GLU 72 HG2 0.06 0.06 0.04 -0.04 2.34 2.47 2dlkA4 GLU 72 HG3 0.14 -0.15 0.13 -0.04 2.34 2.41 2dlkA4 PHE 73 H 0.04 0.05 0.14 -0.55 8.34 8.01 2dlkA4 PHE 73 HA 0.02 0.08 0.35 -0.75 4.62 4.32 2dlkA4 PHE 73 HB2 0.01 -0.07 0.17 -0.04 3.15 3.22 2dlkA4 PHE 73 HB3 0.01 0.02 0.01 -0.04 3.06 3.06 2dlkA4 PHE 73 HD2 0.01 -0.00 0.08 -0.04 7.28 7.32 2dlkA4 PHE 73 HE2 0.01 -0.01 0.03 -0.04 7.38 7.37 2dlkA4 PHE 73 HZ 0.01 -0.01 0.02 -0.04 7.32 7.30 2dlkA4 SER 74 H 0.17 0.05 -0.13 -0.55 8.46 8.00 2dlkA4 SER 74 HA 0.07 0.19 0.92 -0.75 4.49 4.92 2dlkA4 SER 74 HB2 0.06 -0.03 0.05 -0.04 3.95 3.99 2dlkA4 SER 74 HB3 0.04 0.00 -0.00 -0.04 3.93 3.93 2dlkA4 GLY 75 H 0.03 0.10 0.04 -0.55 8.43 8.05 2dlkA4 GLY 75 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 2dlkA4 GLY 75 HA3 0.00 0.06 0.31 -0.51 4.01 3.88 2dlkA4 PRO 76 HA 0.00 0.07 0.43 -0.51 4.44 4.43 2dlkA4 PRO 76 HB2 -0.00 0.06 0.11 -0.04 2.28 2.41 2dlkA4 PRO 76 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 2dlkA4 PRO 76 HG2 -0.00 0.04 0.10 -0.04 2.03 2.12 2dlkA4 PRO 76 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2dlkA4 PRO 76 HD2 -0.01 0.08 0.14 -0.04 3.68 3.85 2dlkA4 PRO 76 HD3 -0.02 0.11 0.16 -0.04 3.65 3.85 2dlkA4 SER 77 H 0.01 0.31 0.25 -0.55 8.46 8.48 2dlkA4 SER 77 HA 0.01 -0.00 0.32 -0.75 4.49 4.06 2dlkA4 SER 77 HB2 0.01 -0.03 0.10 -0.04 3.95 3.99 2dlkA4 SER 77 HB3 0.00 0.01 -0.05 -0.04 3.93 3.85 2dlkA4 SER 78 H 0.00 0.16 0.20 -0.55 8.46 8.27 2dlkA4 SER 78 HA -0.00 0.15 0.88 -0.75 4.49 4.76 2dlkA4 SER 78 HB2 -0.00 0.02 0.04 -0.04 3.95 3.97 2dlkA4 SER 78 HB3 -0.00 0.10 -0.09 -0.04 3.93 3.90 2dlkA4 GLY 79 H -0.00 0.19 0.04 -0.55 8.43 8.11 2dlkA4 GLY 79 HA2 -0.00 0.24 0.66 -0.51 4.01 4.40 2dlkA4 GLY 79 HA3 -0.00 0.05 0.13 -0.51 4.01 3.68