============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 19 1.000 -15.690 118.605-168.868 -99.200 -91.000 TRP 30 1.040 -1.760 108.553-175.187 -99.200 -91.000 TRP6 30 1.020 -2.197 109.743-177.184 -99.200 -91.000 PHE 42 1.000 -5.277 114.810-162.334 -99.200 -91.000 HIS 55 0.900 -6.986 129.123-178.791 -99.200 -91.000 PHE 58 1.000 -11.471 119.383-169.840 -99.200 -91.000 PHE 73 1.000 -6.862 117.213-167.206 -99.200 -91.000 HIS 76 0.900 -11.397 121.627-178.302 -99.200 -91.000 TYR 97 0.840 -11.641 130.178-159.603 -99.200 -91.000 TYR 98 0.840 -18.086 127.085-153.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df4P1 SER 1 HA 0.02 -0.14 0.06 -0.75 4.49 3.67 3df4P1 SER 1 HB2 0.01 0.04 -0.07 -0.04 3.95 3.89 3df4P1 SER 1 HB3 0.02 0.01 -0.04 -0.04 3.93 3.87 3df4P1 ASN 2 H 0.01 0.22 0.07 -0.55 8.53 8.28 3df4P1 ASN 2 HA 0.00 0.09 0.42 -0.75 4.76 4.53 3df4P1 ASN 2 HB2 0.00 0.03 0.11 -0.04 2.88 2.98 3df4P1 ASN 2 HB3 0.00 -0.11 0.20 -0.04 2.79 2.85 3df4P1 ASN 2 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 3df4P1 ASN 2 HD22 0.00 -0.06 0.02 -0.04 7.74 7.66 3df4P1 ILE 3 H 0.01 0.05 0.06 -0.55 8.25 7.82 3df4P1 ILE 3 HA 0.00 0.09 0.48 -0.75 4.18 3.99 3df4P1 ILE 3 HB 0.00 0.02 0.11 -0.04 1.89 1.98 3df4P1 ILE 3 HG12 0.00 0.02 0.07 -0.04 1.49 1.55 3df4P1 ILE 3 HG13 0.00 0.01 0.01 -0.04 1.21 1.19 3df4P1 ILE 3 HG23 0.01 -0.01 0.04 -0.04 0.93 0.93 3df4P1 ILE 3 HD13 0.01 -0.01 -0.32 -0.04 0.88 0.51 3df4P1 ILE 4 H 0.01 -0.04 -0.38 -0.55 8.25 7.29 3df4P1 ILE 4 HA 0.01 0.01 0.39 -0.75 4.18 3.83 3df4P1 ILE 4 HB 0.02 0.06 -0.01 -0.04 1.89 1.92 3df4P1 ILE 4 HG12 0.02 0.01 -0.01 -0.04 1.49 1.47 3df4P1 ILE 4 HG13 0.01 -0.08 0.01 -0.04 1.21 1.12 3df4P1 ILE 4 HG23 0.03 -0.15 0.10 -0.04 0.93 0.87 3df4P1 ILE 4 HD13 0.02 0.04 0.02 -0.04 0.88 0.92 3df4P1 LYS 5 H 0.01 0.12 0.09 -0.55 8.42 8.07 3df4P1 LYS 5 HA -0.02 -0.03 0.38 -0.75 4.32 3.90 3df4P1 LYS 5 HB2 0.00 0.73 -0.29 -0.04 1.87 2.27 3df4P1 LYS 5 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 3df4P1 LYS 5 HG2 0.01 -0.09 0.00 -0.04 1.46 1.34 3df4P1 LYS 5 HG3 0.00 0.05 -0.04 -0.04 1.46 1.44 3df4P1 LYS 5 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 3df4P1 LYS 5 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 3df4P1 LYS 5 HE2 -0.03 -0.10 0.11 -0.04 2.99 2.93 3df4P1 LYS 5 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 3df4P1 GLN 6 H -0.01 0.62 -1.44 -0.55 8.47 7.09 3df4P1 GLN 6 HA -0.02 0.10 0.60 -0.75 4.36 4.29 3df4P1 GLN 6 HB2 -0.01 0.24 0.14 -0.04 2.15 2.48 3df4P1 GLN 6 HB3 -0.01 0.07 0.17 -0.04 2.02 2.22 3df4P1 GLN 6 HG2 -0.01 -0.03 0.07 -0.04 2.40 2.39 3df4P1 GLN 6 HG3 -0.01 0.02 0.05 -0.04 2.39 2.41 3df4P1 GLN 6 HE21 -0.01 -0.01 -0.20 -0.04 6.97 6.71 3df4P1 GLN 6 HE22 -0.01 0.05 -0.15 -0.04 7.69 7.55 3df4P1 LEU 7 H -0.01 0.19 -0.01 -0.55 8.37 8.00 3df4P1 LEU 7 HA -0.01 0.16 0.37 -0.75 4.35 4.11 3df4P1 LEU 7 HB2 0.00 -0.05 -0.06 -0.04 1.64 1.49 3df4P1 LEU 7 HB3 0.00 0.07 0.06 -0.04 1.64 1.73 3df4P1 LEU 7 HG -0.00 0.04 0.01 -0.04 1.64 1.65 3df4P1 LEU 7 HD13 0.00 -0.04 0.02 -0.04 0.93 0.87 3df4P1 LEU 7 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 3df4P1 GLU 8 H -0.02 -0.12 -0.93 -0.55 8.60 6.99 3df4P1 GLU 8 HA -0.06 0.21 0.53 -0.75 4.29 4.21 3df4P1 GLU 8 HB2 -0.05 0.07 0.04 -0.04 2.09 2.11 3df4P1 GLU 8 HB3 -0.12 -0.06 0.04 -0.04 1.99 1.80 3df4P1 GLU 8 HG2 -0.02 0.11 -0.08 -0.04 2.34 2.31 3df4P1 GLU 8 HG3 -0.01 -0.34 0.04 -0.04 2.34 1.99 3df4P1 GLN 9 H -0.04 0.30 -0.27 -0.55 8.47 7.92 3df4P1 GLN 9 HA -0.09 0.04 0.56 -0.75 4.36 4.11 3df4P1 GLN 9 HB2 -0.04 -0.06 0.10 -0.04 2.15 2.11 3df4P1 GLN 9 HB3 -0.04 0.09 0.21 -0.04 2.02 2.24 3df4P1 GLN 9 HG2 -0.03 0.00 0.49 -0.04 2.40 2.82 3df4P1 GLN 9 HG3 -0.03 -0.01 -0.04 -0.04 2.39 2.28 3df4P1 GLN 9 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 3df4P1 GLN 9 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.63 3df4P1 GLU 10 H -0.04 0.76 -0.06 -0.55 8.60 8.71 3df4P1 GLU 10 HA -0.04 0.08 0.55 -0.75 4.29 4.13 3df4P1 GLU 10 HB2 -0.02 -0.05 0.17 -0.04 2.09 2.16 3df4P1 GLU 10 HB3 -0.02 -0.01 0.11 -0.04 1.99 2.02 3df4P1 GLU 10 HG2 -0.02 0.12 0.06 -0.04 2.34 2.46 3df4P1 GLU 10 HG3 -0.02 0.08 -0.13 -0.04 2.34 2.23 3df4P1 GLN 11 H -0.07 0.20 -1.16 -0.55 8.47 6.89 3df4P1 GLN 11 HA -0.03 0.06 0.48 -0.75 4.36 4.11 3df4P1 GLN 11 HB2 -0.02 0.12 -0.33 -0.04 2.15 1.87 3df4P1 GLN 11 HB3 -0.04 -0.00 0.05 -0.04 2.02 1.99 3df4P1 GLN 11 HG2 -0.01 -0.02 0.18 -0.04 2.40 2.51 3df4P1 GLN 11 HG3 -0.01 -0.01 0.13 -0.04 2.39 2.46 3df4P1 GLN 11 HE21 0.02 -0.06 0.03 -0.04 6.97 6.92 3df4P1 GLN 11 HE22 0.02 0.02 0.08 -0.04 7.69 7.76 3df4P1 MET 12 H -0.11 0.28 0.06 -0.55 8.47 8.15 3df4P1 MET 12 HA -0.27 0.20 0.99 -0.75 4.52 4.68 3df4P1 MET 12 HB2 -0.24 0.06 0.13 -0.04 2.15 2.06 3df4P1 MET 12 HB3 -0.60 -0.01 -0.07 -0.04 2.03 1.31 3df4P1 MET 12 HG2 -0.73 -0.00 0.05 -0.04 2.63 1.90 3df4P1 MET 12 HG3 -0.23 0.20 -0.15 -0.04 2.56 2.34 3df4P1 MET 12 HE3 -0.21 -0.01 -0.12 -0.04 2.10 1.72 3df4P1 LYS 13 H -0.16 0.18 0.13 -0.55 8.42 8.02 3df4P1 LYS 13 HA -0.05 0.12 0.72 -0.75 4.32 4.36 3df4P1 LYS 13 HB2 -0.00 -0.07 0.03 -0.04 1.87 1.79 3df4P1 LYS 13 HB3 -0.00 0.07 0.02 -0.04 1.79 1.84 3df4P1 LYS 13 HG2 0.31 -0.05 0.19 -0.04 1.46 1.87 3df4P1 LYS 13 HG3 0.12 -0.03 0.05 -0.04 1.46 1.55 3df4P1 LYS 13 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.61 3df4P1 LYS 13 HD3 0.05 0.18 0.07 -0.04 1.68 1.93 3df4P1 LYS 13 HE2 -0.03 -0.08 -0.04 -0.04 2.99 2.80 3df4P1 LYS 13 HE3 -0.07 0.05 -0.04 -0.04 2.99 2.88 3df4P1 GLN 14 H -0.04 0.24 0.15 -0.55 8.47 8.27 3df4P1 GLN 14 HA -0.03 0.16 0.57 -0.75 4.36 4.31 3df4P1 GLN 14 HB2 -0.03 -0.00 0.07 -0.04 2.15 2.15 3df4P1 GLN 14 HB3 -0.03 0.02 0.15 -0.04 2.02 2.12 3df4P1 GLN 14 HG2 -0.06 0.01 -0.08 -0.04 2.40 2.23 3df4P1 GLN 14 HG3 -0.05 0.08 0.07 -0.04 2.39 2.44 3df4P1 GLN 14 HE21 -0.03 -0.03 0.02 -0.04 6.97 6.89 3df4P1 GLN 14 HE22 -0.03 0.03 0.04 -0.04 7.69 7.69 3df4P1 ASP 15 H -0.01 0.02 -0.61 -0.55 8.40 7.25 3df4P1 ASP 15 HA -0.02 0.16 0.64 -0.75 4.63 4.66 3df4P1 ASP 15 HB2 -0.02 0.00 0.05 -0.04 2.71 2.70 3df4P1 ASP 15 HB3 -0.02 -0.05 -0.02 -0.04 2.70 2.57 3df4P1 VAL 16 H -0.00 0.11 -0.21 -0.55 8.24 7.59 3df4P1 VAL 16 HA -0.07 0.09 0.39 -0.75 4.13 3.79 3df4P1 VAL 16 HB -0.13 0.07 -0.03 -0.04 2.12 1.99 3df4P1 VAL 16 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.89 3df4P1 VAL 16 HG23 0.05 0.01 0.05 -0.04 0.95 1.02 3df4P1 PRO 17 HA -0.04 0.05 0.50 -0.51 4.44 4.44 3df4P1 PRO 17 HB2 -0.01 -0.06 0.13 -0.04 2.28 2.29 3df4P1 PRO 17 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.09 3df4P1 PRO 17 HG2 -0.07 0.10 0.02 -0.04 2.03 2.03 3df4P1 PRO 17 HG3 -0.03 0.08 0.13 -0.04 2.03 2.17 3df4P1 PRO 17 HD2 -0.11 0.01 0.25 -0.04 3.68 3.78 3df4P1 PRO 17 HD3 -0.05 0.23 0.30 -0.04 3.65 4.09 3df4P1 SER 18 H -0.00 0.02 0.14 -0.55 8.46 8.07 3df4P1 SER 18 HA 0.01 0.03 0.37 -0.75 4.49 4.15 3df4P1 SER 18 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 3df4P1 SER 18 HB3 0.03 -0.04 0.09 -0.04 3.93 3.97 3df4P1 PHE 19 H 0.13 0.10 0.16 -0.55 8.34 8.18 3df4P1 PHE 19 HA -0.09 0.20 0.75 -0.75 4.62 4.73 3df4P1 PHE 19 HB2 -0.09 0.01 -0.04 -0.04 3.15 2.99 3df4P1 PHE 19 HB3 -0.11 -0.09 0.11 -0.04 3.06 2.94 3df4P1 PHE 19 HD2 -0.22 0.10 0.14 -0.04 7.28 7.27 3df4P1 PHE 19 HE2 -1.20 -0.00 -0.02 -0.04 7.38 6.11 3df4P1 PHE 19 HZ -1.17 -0.08 -0.08 -0.04 7.32 5.95 3df4P1 ARG 20 H -0.21 0.24 0.09 -0.55 8.46 8.03 3df4P1 ARG 20 HA -0.02 0.10 0.39 -0.75 4.34 4.05 3df4P1 ARG 20 HB2 -0.01 0.48 0.45 -0.04 1.90 2.78 3df4P1 ARG 20 HB3 -0.07 -0.20 -0.03 -0.04 1.80 1.46 3df4P1 ARG 20 HG2 -0.02 0.04 0.04 -0.04 1.67 1.69 3df4P1 ARG 20 HG3 -0.04 -0.03 -0.04 -0.04 1.67 1.53 3df4P1 ARG 20 HD2 -0.01 0.04 0.12 -0.04 3.22 3.33 3df4P1 ARG 20 HD3 0.00 0.04 0.12 -0.04 3.22 3.35 3df4P1 PRO 21 HA -0.12 0.13 0.21 -0.51 4.44 4.15 3df4P1 PRO 21 HB2 -0.03 0.06 0.01 -0.04 2.28 2.29 3df4P1 PRO 21 HB3 -0.03 0.07 -0.06 -0.04 2.02 1.96 3df4P1 PRO 21 HG2 -0.02 -0.00 -0.00 -0.04 2.03 1.96 3df4P1 PRO 21 HG3 -0.02 0.01 0.14 -0.04 2.03 2.12 3df4P1 PRO 21 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 3df4P1 PRO 21 HD3 -0.02 0.09 0.12 -0.04 3.65 3.80 3df4P1 GLY 22 H -0.10 -0.22 -0.95 -0.55 8.43 6.62 3df4P1 GLY 22 HA2 -0.04 0.32 0.85 -0.51 4.01 4.62 3df4P1 GLY 22 HA3 -0.03 -0.06 0.03 -0.51 4.01 3.44 3df4P1 ASP 23 H -0.13 -0.03 0.06 -0.55 8.40 7.75 3df4P1 ASP 23 HA -0.06 -0.05 0.63 -0.75 4.63 4.39 3df4P1 ASP 23 HB2 -0.28 0.04 -0.00 -0.04 2.71 2.43 3df4P1 ASP 23 HB3 -0.10 0.00 0.04 -0.04 2.70 2.61 3df4P1 THR 24 H -0.06 0.20 0.32 -0.55 8.28 8.20 3df4P1 THR 24 HA -0.04 0.22 1.01 -0.75 4.39 4.83 3df4P1 THR 24 HB -0.01 -0.49 0.29 -0.04 4.32 4.07 3df4P1 THR 24 HG23 0.00 0.04 0.01 -0.04 1.22 1.23 3df4P1 VAL 25 H -0.02 0.26 -0.06 -0.55 8.24 7.87 3df4P1 VAL 25 HA 0.03 -0.34 -0.23 -0.75 4.13 2.83 3df4P1 VAL 25 HB 0.12 0.13 -0.22 -0.04 2.12 2.10 3df4P1 VAL 25 HG13 -0.27 -0.00 -0.32 -0.04 0.97 0.33 3df4P1 VAL 25 HG23 0.01 0.08 -0.28 -0.04 0.95 0.73 3df4P1 GLU 26 H 0.05 0.02 -0.30 -0.55 8.60 7.82 3df4P1 GLU 26 HA 0.10 0.39 0.69 -0.75 4.29 4.71 3df4P1 GLU 26 HB2 0.03 0.06 -0.20 -0.04 2.09 1.94 3df4P1 GLU 26 HB3 0.03 -0.13 0.12 -0.04 1.99 1.97 3df4P1 GLU 26 HG2 0.04 0.01 -0.22 -0.04 2.34 2.13 3df4P1 GLU 26 HG3 0.05 -0.00 -0.18 -0.04 2.34 2.17 3df4P1 VAL 27 H 0.11 0.35 0.06 -0.55 8.24 8.22 3df4P1 VAL 27 HA -0.09 0.03 0.56 -0.75 4.13 3.88 3df4P1 VAL 27 HB -0.35 -0.03 0.08 -0.04 2.12 1.77 3df4P1 VAL 27 HG13 -0.95 0.03 -0.14 -0.04 0.97 -0.12 3df4P1 VAL 27 HG23 -0.15 -0.00 -0.02 -0.04 0.95 0.74 3df4P1 LYS 28 H -0.14 0.56 0.21 -0.55 8.42 8.50 3df4P1 LYS 28 HA -0.01 0.31 0.98 -0.75 4.32 4.84 3df4P1 LYS 28 HB2 -0.11 -0.04 0.13 -0.04 1.87 1.82 3df4P1 LYS 28 HB3 -0.05 -0.02 -0.12 -0.04 1.79 1.56 3df4P1 LYS 28 HG2 -0.00 -0.03 -0.27 -0.04 1.46 1.11 3df4P1 LYS 28 HG3 -0.03 0.02 -0.14 -0.04 1.46 1.27 3df4P1 LYS 28 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.54 3df4P1 LYS 28 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.56 3df4P1 LYS 28 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 3df4P1 LYS 28 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.90 3df4P1 VAL 29 H -0.01 0.59 0.23 -0.55 8.24 8.51 3df4P1 VAL 29 HA -0.28 0.39 1.07 -0.75 4.13 4.55 3df4P1 VAL 29 HB -0.01 0.06 0.04 -0.04 2.12 2.16 3df4P1 VAL 29 HG13 -0.15 -0.05 -0.17 -0.04 0.97 0.56 3df4P1 VAL 29 HG23 0.12 -0.00 -0.12 -0.04 0.95 0.91 3df4P1 TRP 30 H -0.07 0.35 0.27 -0.55 7.97 7.98 3df4P1 TRP 30 HA 0.02 0.15 0.62 -0.75 4.62 4.65 3df4P1 TRP 30 HB2 0.01 -0.04 0.12 -0.04 3.23 3.29 3df4P1 TRP 30 HB3 0.01 -0.07 0.04 -0.04 3.23 3.17 3df4P1 TRP 30 HD1 0.01 0.12 -0.04 -0.04 7.22 7.27 3df4P1 TRP 30 HE1 0.00 -0.04 -0.02 -0.04 10.20 10.11 3df4P1 TRP 30 HE3 0.00 -0.09 -0.08 -0.04 7.59 7.39 3df4P1 TRP 30 HZ2 0.00 -0.03 -0.00 -0.04 7.44 7.37 3df4P1 TRP 30 HZ3 -0.00 -0.10 -0.15 -0.04 7.13 6.84 3df4P1 TRP 30 HH2 -0.00 -0.02 -0.00 -0.04 7.19 7.12 3df4P1 VAL 31 H 0.23 0.38 0.23 -0.55 8.24 8.52 3df4P1 VAL 31 HA 0.13 0.26 0.96 -0.75 4.13 4.73 3df4P1 VAL 31 HB 0.12 0.04 -0.08 -0.04 2.12 2.16 3df4P1 VAL 31 HG13 0.09 0.07 -0.15 -0.04 0.97 0.93 3df4P1 VAL 31 HG23 0.07 -0.03 0.00 -0.04 0.95 0.96 3df4P1 VAL 32 H 0.09 0.06 -0.01 -0.55 8.24 7.82 3df4P1 VAL 32 HA -0.02 0.21 0.40 -0.75 4.13 3.97 3df4P1 VAL 32 HB 0.04 -0.05 -0.44 -0.04 2.12 1.63 3df4P1 VAL 32 HG13 0.02 0.07 -0.04 -0.04 0.97 0.98 3df4P1 VAL 32 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.88 3df4P1 GLU 33 H 0.05 0.16 -1.08 -0.55 8.60 7.19 3df4P1 GLU 33 HA 0.03 0.07 0.20 -0.75 4.29 3.83 3df4P1 GLU 33 HB2 0.03 -0.11 -0.32 -0.04 2.09 1.65 3df4P1 GLU 33 HB3 0.02 -0.14 0.10 -0.04 1.99 1.92 3df4P1 GLU 33 HG2 0.02 -0.00 -0.00 -0.04 2.34 2.32 3df4P1 GLU 33 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 3df4P1 GLY 34 H 0.01 -0.02 0.15 -0.55 8.43 8.03 3df4P1 GLY 34 HA2 0.01 0.17 0.66 -0.51 4.01 4.33 3df4P1 GLY 34 HA3 0.00 -0.03 0.37 -0.51 4.01 3.84 3df4P1 SER 35 H -0.00 -0.02 0.06 -0.55 8.46 7.95 3df4P1 SER 35 HA -0.01 0.27 0.77 -0.75 4.49 4.77 3df4P1 SER 35 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.95 3df4P1 SER 35 HB3 -0.01 0.01 0.21 -0.04 3.93 4.09 3df4P1 LYS 36 H -0.01 0.58 -0.07 -0.55 8.42 8.37 3df4P1 LYS 36 HA -0.02 0.23 0.80 -0.75 4.32 4.59 3df4P1 LYS 36 HB2 0.01 -0.04 -0.09 -0.04 1.87 1.71 3df4P1 LYS 36 HB3 0.01 -0.26 0.14 -0.04 1.79 1.63 3df4P1 LYS 36 HG2 0.00 -0.05 -0.37 -0.04 1.46 0.99 3df4P1 LYS 36 HG3 0.01 -0.00 -0.04 -0.04 1.46 1.38 3df4P1 LYS 36 HD2 0.00 -0.07 0.06 -0.04 1.69 1.64 3df4P1 LYS 36 HD3 -0.01 0.18 0.21 -0.04 1.68 2.01 3df4P1 LYS 36 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 3df4P1 LYS 36 HE3 0.00 -0.04 0.00 -0.04 2.99 2.92 3df4P1 LYS 37 H -0.01 0.12 0.12 -0.55 8.42 8.09 3df4P1 LYS 37 HA -0.08 0.17 0.85 -0.75 4.32 4.51 3df4P1 LYS 37 HB2 -0.20 0.03 0.15 -0.04 1.87 1.81 3df4P1 LYS 37 HB3 -0.18 0.09 -0.03 -0.04 1.79 1.63 3df4P1 LYS 37 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.32 3df4P1 LYS 37 HG3 -0.01 -0.02 -0.10 -0.04 1.46 1.29 3df4P1 LYS 37 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 3df4P1 LYS 37 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.56 3df4P1 LYS 37 HE2 -0.15 0.02 -0.05 -0.04 2.99 2.77 3df4P1 LYS 37 HE3 -0.07 0.01 -0.05 -0.04 2.99 2.84 3df4P1 ARG 38 H 0.04 -0.00 -0.04 -0.55 8.46 7.90 3df4P1 ARG 38 HA 0.09 0.06 0.32 -0.75 4.34 4.05 3df4P1 ARG 38 HB2 0.07 -0.05 -0.07 -0.04 1.90 1.81 3df4P1 ARG 38 HB3 0.07 0.11 -0.03 -0.04 1.80 1.91 3df4P1 ARG 38 HG2 0.04 0.03 0.06 -0.04 1.67 1.75 3df4P1 ARG 38 HG3 0.04 -0.10 -0.02 -0.04 1.67 1.55 3df4P1 ARG 38 HD2 0.03 0.06 -0.01 -0.04 3.22 3.26 3df4P1 ARG 38 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 3df4P1 LEU 39 H 0.12 0.13 0.14 -0.55 8.37 8.21 3df4P1 LEU 39 HA 0.20 0.23 0.88 -0.75 4.35 4.90 3df4P1 LEU 39 HB2 0.10 -0.09 0.12 -0.04 1.64 1.73 3df4P1 LEU 39 HB3 0.03 0.06 -0.17 -0.04 1.64 1.53 3df4P1 LEU 39 HG 0.18 0.06 -0.15 -0.04 1.64 1.68 3df4P1 LEU 39 HD13 0.35 0.02 -0.11 -0.04 0.93 1.16 3df4P1 LEU 39 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 3df4P1 GLN 40 H 0.11 0.73 0.24 -0.55 8.47 9.00 3df4P1 GLN 40 HA 0.07 0.01 0.74 -0.75 4.36 4.43 3df4P1 GLN 40 HB2 0.13 0.09 0.07 -0.04 2.15 2.40 3df4P1 GLN 40 HB3 0.16 0.11 -0.04 -0.04 2.02 2.20 3df4P1 GLN 40 HG2 0.07 -0.02 0.00 -0.04 2.40 2.41 3df4P1 GLN 40 HG3 0.09 -0.08 -0.10 -0.04 2.39 2.25 3df4P1 GLN 40 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.97 3df4P1 GLN 40 HE22 0.06 -0.04 -0.03 -0.04 7.69 7.63 3df4P1 ALA 41 H 0.06 0.05 0.19 -0.55 8.40 8.15 3df4P1 ALA 41 HA 0.07 0.29 0.77 -0.75 4.34 4.72 3df4P1 ALA 41 HB3 0.03 -0.03 0.03 -0.04 1.41 1.40 3df4P1 PHE 42 H 0.15 0.16 -0.05 -0.55 8.34 8.05 3df4P1 PHE 42 HA 0.08 0.06 0.56 -0.75 4.62 4.57 3df4P1 PHE 42 HB2 0.19 0.12 -0.39 -0.04 3.15 3.03 3df4P1 PHE 42 HB3 0.26 -0.14 0.16 -0.04 3.06 3.31 3df4P1 PHE 42 HD2 0.17 0.03 -0.16 -0.04 7.28 7.28 3df4P1 PHE 42 HE2 0.04 0.05 -0.12 -0.04 7.38 7.31 3df4P1 PHE 42 HZ -0.00 -0.07 -0.16 -0.04 7.32 7.05 3df4P1 GLU 43 H -0.05 0.14 -0.00 -0.55 8.60 8.14 3df4P1 GLU 43 HA 0.08 0.18 0.60 -0.75 4.29 4.39 3df4P1 GLU 43 HB2 -0.03 -0.09 0.16 -0.04 2.09 2.09 3df4P1 GLU 43 HB3 -0.00 0.11 0.27 -0.04 1.99 2.32 3df4P1 GLU 43 HG2 0.01 -0.11 0.01 -0.04 2.34 2.21 3df4P1 GLU 43 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 3df4P1 GLY 44 H 0.32 0.45 -0.04 -0.55 8.43 8.61 3df4P1 GLY 44 HA2 0.18 0.13 0.28 -0.51 4.01 4.09 3df4P1 GLY 44 HA3 0.32 -0.18 0.15 -0.51 4.01 3.79 3df4P1 VAL 45 H 0.08 -0.14 0.01 -0.55 8.24 7.65 3df4P1 VAL 45 HA -0.02 0.28 0.93 -0.75 4.13 4.56 3df4P1 VAL 45 HB -0.00 -0.17 0.20 -0.04 2.12 2.10 3df4P1 VAL 45 HG13 -0.04 0.06 -0.09 -0.04 0.97 0.85 3df4P1 VAL 45 HG23 0.00 -0.00 -0.13 -0.04 0.95 0.78 3df4P1 VAL 46 H -0.14 0.25 -0.05 -0.55 8.24 7.75 3df4P1 VAL 46 HA -0.10 0.05 0.41 -0.75 4.13 3.74 3df4P1 VAL 46 HB -0.28 0.05 0.07 -0.04 2.12 1.92 3df4P1 VAL 46 HG13 -0.33 -0.04 -0.05 -0.04 0.97 0.50 3df4P1 VAL 46 HG23 -0.65 -0.02 -0.14 -0.04 0.95 0.10 3df4P1 ILE 47 H -0.01 0.22 0.46 -0.55 8.25 8.37 3df4P1 ILE 47 HA -0.02 0.32 1.00 -0.75 4.18 4.73 3df4P1 ILE 47 HB 0.08 -0.10 -0.09 -0.04 1.89 1.74 3df4P1 ILE 47 HG12 0.03 0.21 0.11 -0.04 1.49 1.79 3df4P1 ILE 47 HG13 0.11 -0.06 -0.05 -0.04 1.21 1.17 3df4P1 ILE 47 HG23 -0.03 0.08 -0.05 -0.04 0.93 0.89 3df4P1 ILE 47 HD13 0.02 -0.05 -0.14 -0.04 0.88 0.66 3df4P1 ALA 48 H 0.05 0.22 0.36 -0.55 8.40 8.48 3df4P1 ALA 48 HA 0.04 0.22 0.94 -0.75 4.34 4.78 3df4P1 ALA 48 HB3 0.18 -0.02 0.04 -0.04 1.41 1.57 3df4P1 ILE 49 H 0.08 0.21 0.18 -0.55 8.25 8.17 3df4P1 ILE 49 HA 0.15 0.16 0.59 -0.75 4.18 4.33 3df4P1 ILE 49 HB 0.03 0.12 -0.32 -0.04 1.89 1.67 3df4P1 ILE 49 HG12 0.14 -0.08 -0.06 -0.04 1.49 1.45 3df4P1 ILE 49 HG13 0.20 0.03 0.17 -0.04 1.21 1.57 3df4P1 ILE 49 HG23 0.05 0.01 -0.18 -0.04 0.93 0.77 3df4P1 ILE 49 HD13 0.10 -0.02 -0.07 -0.04 0.88 0.85 3df4P1 ARG 50 H 0.23 0.20 0.21 -0.55 8.46 8.55 3df4P1 ARG 50 HA 0.11 -0.03 0.44 -0.75 4.34 4.11 3df4P1 ARG 50 HB2 0.08 0.02 0.29 -0.04 1.90 2.24 3df4P1 ARG 50 HB3 0.16 -0.09 0.31 -0.04 1.80 2.13 3df4P1 ARG 50 HG2 0.26 0.11 0.19 -0.04 1.67 2.19 3df4P1 ARG 50 HG3 0.12 -0.02 0.13 -0.04 1.67 1.86 3df4P1 ARG 50 HD2 0.03 0.00 0.04 -0.04 3.22 3.24 3df4P1 ARG 50 HD3 0.12 -0.01 0.00 -0.04 3.22 3.28 3df4P1 ASN 51 H 0.08 0.07 0.14 -0.55 8.53 8.27 3df4P1 ASN 51 HA 0.06 -0.03 0.35 -0.75 4.76 4.39 3df4P1 ASN 51 HB2 0.05 0.36 0.14 -0.04 2.88 3.40 3df4P1 ASN 51 HB3 0.04 -0.03 0.21 -0.04 2.79 2.97 3df4P1 ASN 51 HD21 0.04 -0.03 -0.08 -0.04 7.03 6.93 3df4P1 ASN 51 HD22 0.04 0.04 -0.06 -0.04 7.74 7.71 3df4P1 ARG 52 H 0.07 0.16 0.01 -0.55 8.46 8.15 3df4P1 ARG 52 HA 0.07 0.08 0.57 -0.75 4.34 4.30 3df4P1 ARG 52 HB2 0.11 0.17 -0.07 -0.04 1.90 2.07 3df4P1 ARG 52 HB3 0.15 -0.12 0.16 -0.04 1.80 1.95 3df4P1 ARG 52 HG2 0.07 0.16 -0.49 -0.04 1.67 1.36 3df4P1 ARG 52 HG3 0.07 -0.08 -0.10 -0.04 1.67 1.52 3df4P1 ARG 52 HD2 0.07 -0.11 0.06 -0.04 3.22 3.20 3df4P1 ARG 52 HD3 0.06 0.15 0.29 -0.04 3.22 3.68 3df4P1 GLY 53 H 0.05 0.05 0.01 -0.55 8.43 8.00 3df4P1 GLY 53 HA2 0.02 0.04 0.28 -0.51 4.01 3.84 3df4P1 GLY 53 HA3 -0.03 -0.01 0.40 -0.51 4.01 3.85 3df4P1 LEU 54 H -0.17 0.06 0.14 -0.55 8.37 7.85 3df4P1 LEU 54 HA 0.11 0.04 0.36 -0.75 4.35 4.11 3df4P1 LEU 54 HB2 -0.15 0.18 0.15 -0.04 1.64 1.77 3df4P1 LEU 54 HB3 -0.45 -0.13 0.17 -0.04 1.64 1.18 3df4P1 LEU 54 HG -0.06 -0.05 -0.25 -0.04 1.64 1.24 3df4P1 LEU 54 HD13 0.05 0.05 0.15 -0.04 0.93 1.13 3df4P1 LEU 54 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.84 3df4P1 HIS 55 H -0.60 0.10 -0.17 -0.55 8.41 7.19 3df4P1 HIS 55 HA 0.03 0.01 0.45 -0.75 4.63 4.37 3df4P1 HIS 55 HB2 0.03 0.07 0.08 -0.04 3.26 3.41 3df4P1 HIS 55 HB3 0.02 -0.03 0.01 -0.04 3.20 3.15 3df4P1 HIS 55 HD2 0.02 0.05 0.05 -0.04 6.97 7.05 3df4P1 HIS 55 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 3df4P1 SER 56 H 0.02 0.24 0.17 -0.55 8.46 8.35 3df4P1 SER 56 HA 0.05 0.06 0.60 -0.75 4.49 4.44 3df4P1 SER 56 HB2 -0.28 -0.06 -0.12 -0.04 3.95 3.45 3df4P1 SER 56 HB3 -0.03 -0.05 0.02 -0.04 3.93 3.83 3df4P1 ALA 57 H 0.11 0.12 0.17 -0.55 8.40 8.26 3df4P1 ALA 57 HA -0.03 0.84 0.93 -0.75 4.34 5.32 3df4P1 ALA 57 HB3 0.05 -0.02 -0.18 -0.04 1.41 1.23 3df4P1 PHE 58 H 0.17 -0.04 0.14 -0.55 8.34 8.06 3df4P1 PHE 58 HA 0.18 0.23 0.95 -0.75 4.62 5.23 3df4P1 PHE 58 HB2 0.36 -0.26 0.20 -0.04 3.15 3.41 3df4P1 PHE 58 HB3 0.29 0.10 -0.08 -0.04 3.06 3.33 3df4P1 PHE 58 HD2 0.28 0.16 -0.39 -0.04 7.28 7.29 3df4P1 PHE 58 HE2 -0.09 0.02 -0.08 -0.04 7.38 7.19 3df4P1 PHE 58 HZ -0.34 0.08 -0.07 -0.04 7.32 6.95 3df4P1 THR 59 H 0.05 -0.01 0.37 -0.55 8.28 8.14 3df4P1 THR 59 HA -0.09 0.01 0.19 -0.75 4.39 3.74 3df4P1 THR 59 HB 0.07 0.11 0.29 -0.04 4.32 4.75 3df4P1 THR 59 HG23 -0.02 -0.00 -0.17 -0.04 1.22 1.00 3df4P1 VAL 60 H -0.09 -0.06 0.19 -0.55 8.24 7.73 3df4P1 VAL 60 HA 0.03 0.48 0.84 -0.75 4.13 4.73 3df4P1 VAL 60 HB 0.13 -0.26 -0.02 -0.04 2.12 1.93 3df4P1 VAL 60 HG13 0.11 0.02 -0.57 -0.04 0.97 0.48 3df4P1 VAL 60 HG23 0.18 -0.00 0.03 -0.04 0.95 1.11 3df4P1 ARG 61 H 0.02 0.46 0.23 -0.55 8.46 8.62 3df4P1 ARG 61 HA 0.04 0.25 0.73 -0.75 4.34 4.61 3df4P1 ARG 61 HB2 -0.00 0.15 0.15 -0.04 1.90 2.15 3df4P1 ARG 61 HB3 0.00 -0.05 -0.00 -0.04 1.80 1.71 3df4P1 ARG 61 HG2 -0.01 -0.06 -0.03 -0.04 1.67 1.53 3df4P1 ARG 61 HG3 -0.03 0.15 -0.03 -0.04 1.67 1.72 3df4P1 ARG 61 HD2 -0.00 -0.06 0.00 -0.04 3.22 3.12 3df4P1 ARG 61 HD3 -0.02 -0.06 -0.14 -0.04 3.22 2.95 3df4P1 LYS 62 H 0.06 -0.03 0.33 -0.55 8.42 8.23 3df4P1 LYS 62 HA 0.03 0.39 0.95 -0.75 4.32 4.94 3df4P1 LYS 62 HB2 0.14 0.02 -0.21 -0.04 1.87 1.78 3df4P1 LYS 62 HB3 -0.02 -0.19 0.04 -0.04 1.79 1.57 3df4P1 LYS 62 HG2 -0.10 0.07 -0.27 -0.04 1.46 1.12 3df4P1 LYS 62 HG3 -0.12 0.15 -0.29 -0.04 1.46 1.16 3df4P1 LYS 62 HD2 -0.92 -0.02 -0.14 -0.04 1.69 0.57 3df4P1 LYS 62 HD3 -0.28 -0.08 -0.15 -0.04 1.68 1.13 3df4P1 LYS 62 HE2 -0.34 -0.01 -0.07 -0.04 2.99 2.53 3df4P1 LYS 62 HE3 -0.21 0.07 -0.09 -0.04 2.99 2.72 3df4P1 ILE 63 H 0.01 -0.22 0.26 -0.55 8.25 7.75 3df4P1 ILE 63 HA -0.01 -0.06 0.22 -0.75 4.18 3.57 3df4P1 ILE 63 HB -0.01 0.36 0.35 -0.04 1.89 2.55 3df4P1 ILE 63 HG12 -0.01 -0.07 -0.07 -0.04 1.49 1.30 3df4P1 ILE 63 HG13 -0.00 -0.14 -0.47 -0.04 1.21 0.55 3df4P1 ILE 63 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.78 3df4P1 ILE 63 HD13 -0.01 0.03 -0.09 -0.04 0.88 0.77 3df4P1 SER 64 H -0.02 0.23 0.08 -0.55 8.46 8.20 3df4P1 SER 64 HA -0.05 0.24 0.54 -0.75 4.49 4.47 3df4P1 SER 64 HB2 -0.03 0.07 0.18 -0.04 3.95 4.13 3df4P1 SER 64 HB3 -0.04 -0.15 0.23 -0.04 3.93 3.93 3df4P1 ASN 65 H -0.02 0.15 0.10 -0.55 8.53 8.21 3df4P1 ASN 65 HA -0.02 0.15 0.40 -0.75 4.76 4.54 3df4P1 ASN 65 HB2 -0.01 -0.01 0.19 -0.04 2.88 3.01 3df4P1 ASN 65 HB3 -0.01 0.05 0.18 -0.04 2.79 2.97 3df4P1 ASN 65 HD21 -0.01 0.01 0.03 -0.04 7.03 7.01 3df4P1 ASN 65 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 3df4P1 GLY 66 H -0.01 0.85 -0.43 -0.55 8.43 8.29 3df4P1 GLY 66 HA2 -0.01 0.04 0.26 -0.51 4.01 3.79 3df4P1 GLY 66 HA3 -0.01 0.15 0.63 -0.51 4.01 4.27 3df4P1 GLU 67 H -0.01 0.02 -0.60 -0.55 8.60 7.46 3df4P1 GLU 67 HA -0.01 0.20 0.87 -0.75 4.29 4.60 3df4P1 GLU 67 HB2 -0.00 -0.09 -0.03 -0.04 2.09 1.93 3df4P1 GLU 67 HB3 -0.00 0.08 -0.05 -0.04 1.99 1.99 3df4P1 GLU 67 HG2 -0.00 0.03 -0.34 -0.04 2.34 1.98 3df4P1 GLU 67 HG3 -0.00 0.00 -0.08 -0.04 2.34 2.22 3df4P1 GLY 68 H -0.01 0.20 0.11 -0.55 8.43 8.19 3df4P1 GLY 68 HA2 -0.00 -0.10 0.56 -0.51 4.01 3.96 3df4P1 GLY 68 HA3 -0.00 0.10 0.32 -0.51 4.01 3.92 3df4P1 VAL 69 H 0.03 -0.09 0.35 -0.55 8.24 7.98 3df4P1 VAL 69 HA 0.03 0.25 0.93 -0.75 4.13 4.58 3df4P1 VAL 69 HB 0.14 0.07 0.02 -0.04 2.12 2.31 3df4P1 VAL 69 HG13 0.03 0.04 -0.18 -0.04 0.97 0.82 3df4P1 VAL 69 HG23 0.10 -0.04 0.02 -0.04 0.95 1.00 3df4P1 GLU 70 H 0.01 0.28 0.16 -0.55 8.60 8.50 3df4P1 GLU 70 HA 0.00 0.37 0.76 -0.75 4.29 4.67 3df4P1 GLU 70 HB2 -0.04 -0.01 -0.04 -0.04 2.09 1.96 3df4P1 GLU 70 HB3 -0.07 -0.03 -0.16 -0.04 1.99 1.69 3df4P1 GLU 70 HG2 -0.03 -0.02 -0.25 -0.04 2.34 2.00 3df4P1 GLU 70 HG3 -0.02 0.03 -0.31 -0.04 2.34 2.00 3df4P1 ARG 71 H -0.23 0.13 0.19 -0.55 8.46 7.99 3df4P1 ARG 71 HA -0.35 0.22 0.98 -0.75 4.34 4.43 3df4P1 ARG 71 HB2 -0.84 0.05 -0.13 -0.04 1.90 0.94 3df4P1 ARG 71 HB3 -1.39 -0.02 0.10 -0.04 1.80 0.45 3df4P1 ARG 71 HG2 -1.61 -0.06 -0.21 -0.04 1.67 -0.26 3df4P1 ARG 71 HG3 -0.54 0.03 -0.03 -0.04 1.67 1.09 3df4P1 ARG 71 HD2 -0.42 0.01 -0.08 -0.04 3.22 2.69 3df4P1 ARG 71 HD3 -1.14 0.02 -0.09 -0.04 3.22 1.96 3df4P1 VAL 72 H -0.28 0.29 0.06 -0.55 8.24 7.75 3df4P1 VAL 72 HA -0.16 -0.09 0.84 -0.75 4.13 3.96 3df4P1 VAL 72 HB -0.09 0.08 0.15 -0.04 2.12 2.22 3df4P1 VAL 72 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.83 3df4P1 VAL 72 HG23 -0.11 0.02 0.02 -0.04 0.95 0.83 3df4P1 PHE 73 H -0.32 0.10 0.08 -0.55 8.34 7.66 3df4P1 PHE 73 HA -0.22 0.10 0.38 -0.75 4.62 4.13 3df4P1 PHE 73 HB2 -0.74 -0.06 0.08 -0.04 3.15 2.38 3df4P1 PHE 73 HB3 -0.62 0.10 -0.06 -0.04 3.06 2.45 3df4P1 PHE 73 HD2 0.11 -0.00 -0.05 -0.04 7.28 7.29 3df4P1 PHE 73 HE2 -0.12 0.05 -0.08 -0.04 7.38 7.19 3df4P1 PHE 73 HZ -0.64 0.05 -0.07 -0.04 7.32 6.61 3df4P1 GLN 74 H -0.06 0.14 0.08 -0.55 8.47 8.08 3df4P1 GLN 74 HA -0.11 0.64 0.86 -0.75 4.36 4.99 3df4P1 GLN 74 HB2 -0.04 -0.07 0.14 -0.04 2.15 2.13 3df4P1 GLN 74 HB3 -0.03 0.02 0.17 -0.04 2.02 2.14 3df4P1 GLN 74 HG2 -0.04 0.01 0.05 -0.04 2.40 2.38 3df4P1 GLN 74 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 3df4P1 GLN 74 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 3df4P1 GLN 74 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 3df4P1 THR 75 H -0.60 0.21 -0.75 -0.55 8.28 6.59 3df4P1 THR 75 HA -0.61 0.01 0.21 -0.75 4.39 3.25 3df4P1 THR 75 HB -0.61 -0.06 0.00 -0.04 4.32 3.61 3df4P1 THR 75 HG23 -0.23 0.01 -0.11 -0.04 1.22 0.86 3df4P1 HIS 76 H -0.42 0.17 0.07 -0.55 8.41 7.68 3df4P1 HIS 76 HA -0.07 0.01 0.56 -0.75 4.63 4.38 3df4P1 HIS 76 HB2 -0.04 0.17 0.34 -0.04 3.26 3.69 3df4P1 HIS 76 HB3 -0.04 -0.05 0.36 -0.04 3.20 3.42 3df4P1 HIS 76 HD2 -0.05 0.00 0.05 -0.04 6.97 6.93 3df4P1 HIS 76 HE1 -0.02 -0.03 -0.15 -0.04 7.75 7.51 3df4P1 SER 77 H -0.08 0.60 -0.27 -0.55 8.46 8.17 3df4P1 SER 77 HA 0.02 0.23 0.97 -0.75 4.49 4.96 3df4P1 SER 77 HB2 -0.02 0.15 -0.03 -0.04 3.95 4.00 3df4P1 SER 77 HB3 -0.06 -0.12 -0.05 -0.04 3.93 3.67 3df4P1 PRO 78 HA 0.01 0.09 0.42 -0.51 4.44 4.45 3df4P1 PRO 78 HB2 0.20 -0.03 0.11 -0.04 2.28 2.52 3df4P1 PRO 78 HB3 0.25 0.05 0.09 -0.04 2.02 2.36 3df4P1 PRO 78 HG2 0.09 0.05 0.10 -0.04 2.03 2.23 3df4P1 PRO 78 HG3 0.07 0.08 0.09 -0.04 2.03 2.23 3df4P1 PRO 78 HD2 0.06 0.06 0.23 -0.04 3.68 3.98 3df4P1 PRO 78 HD3 0.04 0.30 0.26 -0.04 3.65 4.21 3df4P1 VAL 79 H 0.09 0.12 -0.16 -0.55 8.24 7.74 3df4P1 VAL 79 HA 0.24 0.02 0.36 -0.75 4.13 4.00 3df4P1 VAL 79 HB 0.12 0.07 0.07 -0.04 2.12 2.34 3df4P1 VAL 79 HG13 0.15 -0.00 0.03 -0.04 0.97 1.11 3df4P1 VAL 79 HG23 0.02 -0.00 -0.18 -0.04 0.95 0.75 3df4P1 VAL 80 H -0.13 0.39 -0.51 -0.55 8.24 7.44 3df4P1 VAL 80 HA -0.24 -0.07 0.34 -0.75 4.13 3.41 3df4P1 VAL 80 HB -0.18 -0.12 0.05 -0.04 2.12 1.83 3df4P1 VAL 80 HG13 -0.17 0.14 -0.11 -0.04 0.97 0.79 3df4P1 VAL 80 HG23 -0.35 -0.05 -0.06 -0.04 0.95 0.45 3df4P1 ASP 81 H -0.37 0.31 -0.09 -0.55 8.40 7.70 3df4P1 ASP 81 HA -0.41 -0.07 0.36 -0.75 4.63 3.76 3df4P1 ASP 81 HB2 -1.38 -0.01 -0.03 -0.04 2.71 1.25 3df4P1 ASP 81 HB3 -0.57 0.29 0.23 -0.04 2.70 2.61 3df4P1 SER 82 H -0.28 0.09 0.31 -0.55 8.46 8.04 3df4P1 SER 82 HA -0.11 0.08 0.61 -0.75 4.49 4.31 3df4P1 SER 82 HB2 -0.07 -0.08 0.08 -0.04 3.95 3.84 3df4P1 SER 82 HB3 -0.09 -0.03 0.10 -0.04 3.93 3.87 3df4P1 ILE 83 H -0.06 0.16 0.06 -0.55 8.25 7.86 3df4P1 ILE 83 HA -0.05 -0.06 0.66 -0.75 4.18 3.97 3df4P1 ILE 83 HB -0.05 0.13 -0.13 -0.04 1.89 1.80 3df4P1 ILE 83 HG12 0.09 -0.11 -0.15 -0.04 1.49 1.28 3df4P1 ILE 83 HG13 0.31 -0.08 -0.06 -0.04 1.21 1.35 3df4P1 ILE 83 HG23 -0.06 0.00 0.01 -0.04 0.93 0.85 3df4P1 ILE 83 HD13 -0.01 0.04 -0.07 -0.04 0.88 0.80 3df4P1 SER 84 H 0.00 0.44 0.02 -0.55 8.46 8.38 3df4P1 SER 84 HA 0.01 0.12 0.42 -0.75 4.49 4.29 3df4P1 SER 84 HB2 0.01 0.13 0.19 -0.04 3.95 4.24 3df4P1 SER 84 HB3 0.03 -0.16 0.19 -0.04 3.93 3.94 3df4P1 VAL 85 H 0.03 -0.17 0.26 -0.55 8.24 7.80 3df4P1 VAL 85 HA 0.08 0.22 0.71 -0.75 4.13 4.39 3df4P1 VAL 85 HB 0.06 0.18 -0.13 -0.04 2.12 2.19 3df4P1 VAL 85 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 3df4P1 VAL 85 HG23 0.05 0.00 -0.10 -0.04 0.95 0.86 3df4P1 LYS 86 H 0.02 -0.14 0.19 -0.55 8.42 7.94 3df4P1 LYS 86 HA 0.01 0.06 0.39 -0.75 4.32 4.02 3df4P1 LYS 86 HB2 0.01 -0.10 -0.40 -0.04 1.87 1.35 3df4P1 LYS 86 HB3 0.00 -0.23 0.30 -0.04 1.79 1.81 3df4P1 LYS 86 HG2 0.01 0.15 -0.10 -0.04 1.46 1.48 3df4P1 LYS 86 HG3 0.01 0.04 0.01 -0.04 1.46 1.47 3df4P1 LYS 86 HD2 0.01 -0.12 0.09 -0.04 1.69 1.63 3df4P1 LYS 86 HD3 0.02 -0.01 -0.11 -0.04 1.68 1.54 3df4P1 LYS 86 HE2 0.01 0.05 -0.02 -0.04 2.99 2.99 3df4P1 LYS 86 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3df4P1 ARG 87 H -0.01 0.15 0.36 -0.55 8.46 8.41 3df4P1 ARG 87 HA -0.01 0.14 1.05 -0.75 4.34 4.78 3df4P1 ARG 87 HB2 -0.00 -0.01 -0.01 -0.04 1.90 1.84 3df4P1 ARG 87 HB3 -0.01 0.02 0.12 -0.04 1.80 1.89 3df4P1 ARG 87 HG2 -0.01 0.11 -0.34 -0.04 1.67 1.39 3df4P1 ARG 87 HG3 -0.01 -0.07 0.10 -0.04 1.67 1.66 3df4P1 ARG 87 HD2 -0.00 -0.06 0.02 -0.04 3.22 3.14 3df4P1 ARG 87 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 3df4P1 ARG 88 H -0.01 0.10 0.20 -0.55 8.46 8.21 3df4P1 ARG 88 HA -0.04 0.12 0.82 -0.75 4.34 4.49 3df4P1 ARG 88 HB2 -0.02 0.08 0.02 -0.04 1.90 1.94 3df4P1 ARG 88 HB3 -0.02 0.03 -0.00 -0.04 1.80 1.77 3df4P1 ARG 88 HG2 -0.00 -0.05 0.13 -0.04 1.67 1.71 3df4P1 ARG 88 HG3 -0.01 -0.08 -0.02 -0.04 1.67 1.52 3df4P1 ARG 88 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.12 3df4P1 ARG 88 HD3 0.00 0.06 -0.04 -0.04 3.22 3.20 3df4P1 GLY 89 H -0.03 0.11 -0.19 -0.55 8.43 7.78 3df4P1 GLY 89 HA2 -0.01 -0.15 0.22 -0.51 4.01 3.56 3df4P1 GLY 89 HA3 -0.01 0.33 0.16 -0.51 4.01 3.97 3df4P1 ALA 90 H 0.00 0.93 0.05 -0.55 8.40 8.83 3df4P1 ALA 90 HA 0.00 -0.08 0.50 -0.75 4.34 4.00 3df4P1 ALA 90 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 3df4P1 VAL 91 H 0.00 0.02 0.12 -0.55 8.24 7.83 3df4P1 VAL 91 HA 0.03 0.31 0.72 -0.75 4.13 4.43 3df4P1 VAL 91 HB 0.00 0.01 0.10 -0.04 2.12 2.19 3df4P1 VAL 91 HG13 -0.02 0.06 -0.28 -0.04 0.97 0.70 3df4P1 VAL 91 HG23 -0.00 -0.06 0.16 -0.04 0.95 1.00 3df4P1 ARG 92 H -0.00 0.06 0.13 -0.55 8.46 8.10 3df4P1 ARG 92 HA -0.01 -0.03 0.31 -0.75 4.34 3.85 3df4P1 ARG 92 HB2 -0.01 -0.07 -0.22 -0.04 1.90 1.56 3df4P1 ARG 92 HB3 -0.02 0.30 0.30 -0.04 1.80 2.35 3df4P1 ARG 92 HG2 -0.04 -0.01 0.18 -0.04 1.67 1.76 3df4P1 ARG 92 HG3 -0.02 -0.05 0.08 -0.04 1.67 1.63 3df4P1 ARG 92 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.15 3df4P1 ARG 92 HD3 -0.03 0.04 0.03 -0.04 3.22 3.21 3df4P1 LYS 93 H 0.00 0.14 -0.09 -0.55 8.42 7.91 3df4P1 LYS 93 HA -0.02 0.00 0.40 -0.75 4.32 3.94 3df4P1 LYS 93 HB2 0.04 0.20 -0.60 -0.04 1.87 1.48 3df4P1 LYS 93 HB3 0.09 0.01 -0.29 -0.04 1.79 1.55 3df4P1 LYS 93 HG2 0.10 -0.01 -0.06 -0.04 1.46 1.45 3df4P1 LYS 93 HG3 -0.01 -0.18 0.06 -0.04 1.46 1.29 3df4P1 LYS 93 HD2 -0.06 0.02 0.22 -0.04 1.69 1.83 3df4P1 LYS 93 HD3 -0.13 0.13 0.09 -0.04 1.68 1.72 3df4P1 LYS 93 HE2 -0.12 0.00 0.06 -0.04 2.99 2.89 3df4P1 LYS 93 HE3 -0.19 -0.03 0.05 -0.04 2.99 2.78 3df4P1 ALA 94 H -0.04 0.13 0.13 -0.55 8.40 8.07 3df4P1 ALA 94 HA -0.02 0.15 0.69 -0.75 4.34 4.40 3df4P1 ALA 94 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 3df4P1 LYS 95 H -0.09 -0.00 -0.04 -0.55 8.42 7.73 3df4P1 LYS 95 HA -0.18 0.45 1.02 -0.75 4.32 4.86 3df4P1 LYS 95 HB2 -0.35 -0.07 0.13 -0.04 1.87 1.55 3df4P1 LYS 95 HB3 -1.09 -0.09 0.14 -0.04 1.79 0.71 3df4P1 LYS 95 HG2 -0.50 -0.03 0.01 -0.04 1.46 0.90 3df4P1 LYS 95 HG3 -0.47 0.03 0.06 -0.04 1.46 1.03 3df4P1 LYS 95 HD2 -0.10 0.40 -0.21 -0.04 1.69 1.74 3df4P1 LYS 95 HD3 -0.12 -0.11 -0.20 -0.04 1.68 1.21 3df4P1 LYS 95 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 3df4P1 LYS 95 HE3 0.04 -0.06 0.06 -0.04 2.99 2.99 3df4P1 LEU 96 H -0.01 0.90 0.14 -0.55 8.37 8.85 3df4P1 LEU 96 HA 0.18 0.01 0.54 -0.75 4.35 4.33 3df4P1 LEU 96 HB2 -0.02 0.16 0.34 -0.04 1.64 2.07 3df4P1 LEU 96 HB3 -0.18 -0.07 0.25 -0.04 1.64 1.61 3df4P1 LEU 96 HG 0.24 -0.09 0.02 -0.04 1.64 1.77 3df4P1 LEU 96 HD13 0.07 -0.04 -0.17 -0.04 0.93 0.75 3df4P1 LEU 96 HD23 -0.02 0.13 0.16 -0.04 0.89 1.12 3df4P1 TYR 97 H 0.08 0.57 -0.18 -0.55 8.29 8.21 3df4P1 TYR 97 HA -0.04 0.10 0.41 -0.75 4.56 4.28 3df4P1 TYR 97 HB2 0.06 0.02 0.09 -0.04 3.06 3.19 3df4P1 TYR 97 HB3 0.02 -0.01 -0.03 -0.04 2.98 2.92 3df4P1 TYR 97 HD2 0.01 0.01 -0.22 -0.04 7.15 6.91 3df4P1 TYR 97 HE2 0.01 0.00 -0.09 -0.04 6.85 6.73 3df4P1 TYR 98 H 0.36 0.15 0.01 -0.55 8.29 8.26 3df4P1 TYR 98 HA 0.05 0.05 0.33 -0.75 4.56 4.24 3df4P1 TYR 98 HB2 0.02 0.05 0.03 -0.04 3.06 3.12 3df4P1 TYR 98 HB3 0.03 -0.03 0.11 -0.04 2.98 3.05 3df4P1 TYR 98 HD2 0.01 -0.02 -0.09 -0.04 7.15 7.01 3df4P1 TYR 98 HE2 -0.00 0.05 -0.07 -0.04 6.85 6.78 3df4P1 LEU 99 H -1.02 0.06 -0.64 -0.55 8.37 6.22 3df4P1 LEU 99 HA -0.41 0.07 0.21 -0.75 4.35 3.47 3df4P1 LEU 99 HB2 -0.90 -0.10 0.03 -0.04 1.64 0.63 3df4P1 LEU 99 HB3 -0.29 0.07 -0.01 -0.04 1.64 1.37 3df4P1 LEU 99 HG -0.21 0.06 0.05 -0.04 1.64 1.50 3df4P1 LEU 99 HD13 -0.10 0.02 0.11 -0.04 0.93 0.91 3df4P1 LEU 99 HD23 -0.19 0.01 -0.07 -0.04 0.89 0.60 3df4P1 ARG 100 H -0.09 0.27 -1.32 -0.55 8.46 6.77 3df4P1 ARG 100 HA -0.05 -0.03 0.34 -0.75 4.34 3.84 3df4P1 ARG 100 HB2 -0.02 0.63 0.21 -0.04 1.90 2.69 3df4P1 ARG 100 HB3 -0.01 -0.20 0.20 -0.04 1.80 1.75 3df4P1 ARG 100 HG2 -0.05 -0.04 0.05 -0.04 1.67 1.59 3df4P1 ARG 100 HG3 -0.04 -0.08 0.05 -0.04 1.67 1.56 3df4P1 ARG 100 HD2 -0.05 -0.06 -0.04 -0.04 3.22 3.02 3df4P1 ARG 100 HD3 -0.06 0.12 0.00 -0.04 3.22 3.25 3df4P1 GLU 101 H -0.02 0.06 0.07 -0.55 8.60 8.17 3df4P1 GLU 101 HA -0.01 -0.10 0.35 -0.75 4.29 3.78 3df4P1 GLU 101 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 3df4P1 GLU 101 HB3 -0.00 -0.04 0.12 -0.04 1.99 2.02 3df4P1 GLU 101 HG2 0.01 -0.01 0.07 -0.04 2.34 2.37 3df4P1 GLU 101 HG3 -0.00 -0.05 0.13 -0.04 2.34 2.37 3df4P1 ARG 102 H -0.01 -0.14 0.30 -0.55 8.46 8.05 3df4P1 ARG 102 HA 0.01 0.11 0.79 -0.75 4.34 4.49 3df4P1 ARG 102 HB2 -0.03 0.06 0.04 -0.04 1.90 1.94 3df4P1 ARG 102 HB3 0.00 -0.13 -0.11 -0.04 1.80 1.52 3df4P1 ARG 102 HG2 -0.01 0.09 -0.91 -0.04 1.67 0.79 3df4P1 ARG 102 HG3 -0.05 -0.06 -0.26 -0.04 1.67 1.26 3df4P1 ARG 102 HD2 0.04 -0.11 -0.04 -0.04 3.22 3.06 3df4P1 ARG 102 HD3 0.05 0.04 -0.01 -0.04 3.22 3.26 3df4P1 THR 103 H -0.01 0.06 0.19 -0.55 8.28 7.97 3df4P1 THR 103 HA -0.01 -0.01 0.39 -0.75 4.39 4.00 3df4P1 THR 103 HB -0.00 0.32 0.28 -0.04 4.32 4.87 3df4P1 THR 103 HG23 -0.00 -0.05 0.13 -0.04 1.22 1.26 3df4P1 GLY 104 H -0.00 0.08 0.15 -0.55 8.43 8.12 3df4P1 GLY 104 HA2 -0.00 0.04 0.33 -0.51 4.01 3.86 3df4P1 GLY 104 HA3 -0.00 0.06 0.36 -0.51 4.01 3.91 3df4P1 LYS 105 H 0.00 0.13 0.10 -0.55 8.42 8.10 3df4P1 LYS 105 HA 0.00 0.01 0.40 -0.75 4.32 3.97 3df4P1 LYS 105 HB2 0.00 0.25 -0.13 -0.04 1.87 1.95 3df4P1 LYS 105 HB3 0.01 0.03 0.03 -0.04 1.79 1.82 3df4P1 LYS 105 HG2 0.00 -0.08 -0.12 -0.04 1.46 1.23 3df4P1 LYS 105 HG3 0.00 0.02 -0.04 -0.04 1.46 1.40 3df4P1 LYS 105 HD2 0.00 0.03 0.05 -0.04 1.69 1.74 3df4P1 LYS 105 HD3 0.00 -0.03 0.11 -0.04 1.68 1.72 3df4P1 LYS 105 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 3df4P1 LYS 105 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 3df4P1 ALA 106 H 0.01 0.77 -0.64 -0.55 8.40 7.99 3df4P1 ALA 106 HA 0.02 0.11 0.69 -0.75 4.34 4.41 3df4P1 ALA 106 HB3 0.02 0.03 0.03 -0.04 1.41 1.46 3df4P1 ALA 107 H -0.00 0.37 -0.11 -0.55 8.40 8.11 3df4P1 ALA 107 HA -0.02 0.15 0.29 -0.75 4.34 4.01 3df4P1 ALA 107 HB3 -0.02 -0.02 -0.03 -0.04 1.41 1.29 3df4P1 ARG 108 H 0.01 -0.02 -1.11 -0.55 8.46 6.79 3df4P1 ARG 108 HA 0.00 -0.04 0.23 -0.75 4.34 3.78 3df4P1 ARG 108 HB2 0.01 0.19 0.01 -0.04 1.90 2.07 3df4P1 ARG 108 HB3 0.01 -0.03 -0.05 -0.04 1.80 1.68 3df4P1 ARG 108 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.58 3df4P1 ARG 108 HG3 0.00 -0.23 -0.11 -0.04 1.67 1.30 3df4P1 ARG 108 HD2 0.00 -0.01 0.01 -0.04 3.22 3.17 3df4P1 ARG 108 HD3 0.00 -0.11 0.06 -0.04 3.22 3.14 3df4P1 ILE 109 H -0.00 0.15 0.27 -0.55 8.25 8.13 3df4P1 ILE 109 HA 0.03 0.09 0.79 -0.75 4.18 4.34 3df4P1 ILE 109 HB 0.01 0.07 0.05 -0.04 1.89 1.98 3df4P1 ILE 109 HG12 -0.02 0.05 0.10 -0.04 1.49 1.58 3df4P1 ILE 109 HG13 -0.01 -0.15 0.24 -0.04 1.21 1.25 3df4P1 ILE 109 HG23 0.00 0.06 0.03 -0.04 0.93 0.98 3df4P1 ILE 109 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 3df4P1 LYS 110 H 0.02 0.17 0.17 -0.55 8.42 8.22 3df4P1 LYS 110 HA 0.01 -0.06 0.36 -0.75 4.32 3.87 3df4P1 LYS 110 HB2 0.01 0.02 0.20 -0.04 1.87 2.06 3df4P1 LYS 110 HB3 0.01 0.13 0.03 -0.04 1.79 1.91 3df4P1 LYS 110 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 3df4P1 LYS 110 HG3 0.00 -0.06 0.07 -0.04 1.46 1.43 3df4P1 LYS 110 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 3df4P1 LYS 110 HD3 0.01 0.06 0.08 -0.04 1.68 1.79 3df4P1 LYS 110 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 3df4P1 LYS 110 HE3 0.01 -0.05 0.01 -0.04 2.99 2.91 3df4P1 GLU 111 H 0.00 0.01 0.16 -0.55 8.60 8.22 3df4P1 GLU 111 HA -0.00 0.21 0.49 -0.75 4.29 4.23 3df4P1 GLU 111 HB2 -0.00 -0.14 0.13 -0.04 2.09 2.04 3df4P1 GLU 111 HB3 -0.00 0.03 0.14 -0.04 1.99 2.12 3df4P1 GLU 111 HG2 -0.00 -0.03 -0.02 -0.04 2.34 2.25 3df4P1 GLU 111 HG3 0.00 -0.00 0.09 -0.04 2.34 2.38 3df4P1 ARG 112 H -0.00 0.22 0.18 -0.55 8.46 8.30 3df4P1 ARG 112 HA -0.00 0.15 0.34 -0.75 4.34 4.07 3df4P1 ARG 112 HB2 -0.01 -0.03 -0.41 -0.04 1.90 1.41 3df4P1 ARG 112 HB3 -0.00 -0.15 0.10 -0.04 1.80 1.71 3df4P1 ARG 112 HG2 -0.00 -0.06 -0.12 -0.04 1.67 1.45 3df4P1 ARG 112 HG3 -0.00 0.03 -0.48 -0.04 1.67 1.18 3df4P1 ARG 112 HD2 -0.00 -0.00 -0.18 -0.04 3.22 3.00 3df4P1 ARG 112 HD3 -0.00 0.11 -0.17 -0.04 3.22 3.11 3df4P1 LEU 113 H -0.00 0.01 0.03 -0.55 8.37 7.86 3df4P1 LEU 113 HA -0.00 -0.11 0.38 -0.75 4.35 3.87 3df4P1 LEU 113 HB2 -0.00 -0.06 -0.08 -0.04 1.64 1.45 3df4P1 LEU 113 HB3 -0.00 0.28 -0.37 -0.04 1.64 1.50 3df4P1 LEU 113 HG -0.00 -0.03 -0.32 -0.04 1.64 1.25 3df4P1 LEU 113 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.82 3df4P1 LEU 113 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 3df4P1 ASN 114 H 0.00 0.03 0.01 -0.55 8.53 8.03 3df4P1 ASN 114 HA -0.00 0.31 0.68 -0.75 4.76 5.00 3df4P1 ASN 114 HB2 0.00 -0.04 -0.00 -0.04 2.88 2.80 3df4P1 ASN 114 HB3 0.00 0.02 0.03 -0.04 2.79 2.81 3df4P1 ASN 114 HD21 0.00 0.02 -0.08 -0.04 7.03 6.93 3df4P1 ASN 114 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64