============================================================================= 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. HIS 3 0.900 71.113 -85.377 -68.222 -99.200 -91.000 HIS 16 0.900 47.927 -73.876 -75.704 -99.200 -91.000 PHE 21 1.000 48.181 -82.118 -73.367 -99.200 -91.000 HIS 31 0.900 33.243 -87.207 -79.651 -99.200 -91.000 PHE 67 1.000 32.104 -78.424 -62.329 -99.200 -91.000 PHE 80 1.000 32.886 -89.578 -60.465 -99.200 -91.000 PHE 87 1.000 37.807 -98.234 -69.213 -99.200 -91.000 TYR 94 0.840 41.674 -96.914 -66.087 -99.200 -91.000 PHE 102 1.000 53.951 -90.818 -92.011 -99.200 -91.000 TYR 112 0.840 41.800 -92.971 -85.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df2N1 MET 1 HA -0.17 0.01 0.20 -0.75 4.52 3.81 3df2N1 MET 1 HB2 -0.77 -0.06 -0.00 -0.04 2.15 1.28 3df2N1 MET 1 HB3 -0.24 0.04 0.07 -0.04 2.03 1.85 3df2N1 MET 1 HG2 -0.08 -0.01 0.08 -0.04 2.63 2.58 3df2N1 MET 1 HG3 -0.11 -0.05 0.01 -0.04 2.56 2.37 3df2N1 MET 1 HE3 0.16 0.00 0.00 -0.04 2.10 2.22 3df2N1 ARG 2 H -0.07 0.22 0.08 -0.55 8.46 8.14 3df2N1 ARG 2 HA -0.01 0.02 0.31 -0.75 4.34 3.89 3df2N1 ARG 2 HB2 -0.03 -0.04 -0.14 -0.04 1.90 1.65 3df2N1 ARG 2 HB3 -0.04 0.24 -0.05 -0.04 1.80 1.91 3df2N1 ARG 2 HG2 0.01 -0.06 0.18 -0.04 1.67 1.76 3df2N1 ARG 2 HG3 -0.00 -0.05 0.00 -0.04 1.67 1.58 3df2N1 ARG 2 HD2 0.01 0.27 0.07 -0.04 3.22 3.53 3df2N1 ARG 2 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.11 3df2N1 HIS 3 H -0.14 0.01 -0.64 -0.55 8.41 7.09 3df2N1 HIS 3 HA 0.00 0.01 0.31 -0.75 4.63 4.19 3df2N1 HIS 3 HB2 0.00 -0.03 0.05 -0.04 3.26 3.24 3df2N1 HIS 3 HB3 0.00 0.02 -0.06 -0.04 3.20 3.12 3df2N1 HIS 3 HD2 0.00 -0.00 0.02 -0.04 6.97 6.95 3df2N1 HIS 3 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 3df2N1 ARG 4 H 0.10 0.10 0.17 -0.55 8.46 8.28 3df2N1 ARG 4 HA 0.03 -0.02 0.32 -0.75 4.34 3.92 3df2N1 ARG 4 HB2 0.04 0.26 -0.05 -0.04 1.90 2.11 3df2N1 ARG 4 HB3 0.02 -0.04 0.18 -0.04 1.80 1.92 3df2N1 ARG 4 HG2 0.00 -0.07 -0.07 -0.04 1.67 1.49 3df2N1 ARG 4 HG3 0.00 0.01 -0.14 -0.04 1.67 1.50 3df2N1 ARG 4 HD2 0.00 0.00 0.04 -0.04 3.22 3.22 3df2N1 ARG 4 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 3df2N1 LYS 5 H 0.04 0.69 -0.23 -0.55 8.42 8.37 3df2N1 LYS 5 HA 0.02 0.01 0.73 -0.75 4.32 4.33 3df2N1 LYS 5 HB2 0.02 0.14 0.21 -0.04 1.87 2.20 3df2N1 LYS 5 HB3 0.01 0.00 0.01 -0.04 1.79 1.77 3df2N1 LYS 5 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.36 3df2N1 LYS 5 HG3 0.03 0.15 -0.24 -0.04 1.46 1.35 3df2N1 LYS 5 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 3df2N1 LYS 5 HD3 0.00 -0.19 0.06 -0.04 1.68 1.52 3df2N1 LYS 5 HE2 0.01 0.07 -0.01 -0.04 2.99 3.02 3df2N1 LYS 5 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 3df2N1 SER 6 H 0.01 0.08 0.15 -0.55 8.46 8.16 3df2N1 SER 6 HA 0.01 0.15 0.54 -0.75 4.49 4.43 3df2N1 SER 6 HB2 0.01 0.05 0.10 -0.04 3.95 4.06 3df2N1 SER 6 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 3df2N1 GLY 7 H 0.01 0.09 0.14 -0.55 8.43 8.12 3df2N1 GLY 7 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 3df2N1 GLY 7 HA3 0.02 0.10 0.59 -0.51 4.01 4.21 3df2N1 ARG 8 H 0.05 0.18 0.03 -0.55 8.46 8.16 3df2N1 ARG 8 HA 0.03 0.07 0.40 -0.75 4.34 4.09 3df2N1 ARG 8 HB2 0.03 0.30 -0.08 -0.04 1.90 2.11 3df2N1 ARG 8 HB3 0.08 -0.03 -0.06 -0.04 1.80 1.74 3df2N1 ARG 8 HG2 0.07 -0.29 -0.14 -0.04 1.67 1.26 3df2N1 ARG 8 HG3 0.04 0.07 0.07 -0.04 1.67 1.81 3df2N1 ARG 8 HD2 0.08 -0.02 -0.10 -0.04 3.22 3.14 3df2N1 ARG 8 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.16 3df2N1 GLN 9 H 0.03 0.23 0.09 -0.55 8.47 8.27 3df2N1 GLN 9 HA 0.03 0.17 0.65 -0.75 4.36 4.45 3df2N1 GLN 9 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 3df2N1 GLN 9 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 3df2N1 GLN 9 HG2 0.01 0.04 -0.07 -0.04 2.40 2.35 3df2N1 GLN 9 HG3 0.02 -0.01 -0.64 -0.04 2.39 1.72 3df2N1 GLN 9 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 3df2N1 GLN 9 HE22 0.01 0.04 -0.07 -0.04 7.69 7.63 3df2N1 LEU 10 H 0.04 0.06 -0.26 -0.55 8.37 7.67 3df2N1 LEU 10 HA 0.04 0.02 0.30 -0.75 4.35 3.96 3df2N1 LEU 10 HB2 -0.01 0.08 -0.37 -0.04 1.64 1.29 3df2N1 LEU 10 HB3 0.00 0.03 -0.02 -0.04 1.64 1.62 3df2N1 LEU 10 HG 0.12 -0.01 -0.12 -0.04 1.64 1.59 3df2N1 LEU 10 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 3df2N1 LEU 10 HD23 0.24 0.01 -0.21 -0.04 0.89 0.89 3df2N1 ASN 11 H 0.01 0.45 0.45 -0.55 8.53 8.89 3df2N1 ASN 11 HA 0.01 0.01 0.24 -0.75 4.76 4.27 3df2N1 ASN 11 HB2 0.02 -0.07 -0.38 -0.04 2.88 2.41 3df2N1 ASN 11 HB3 0.02 -0.04 0.23 -0.04 2.79 2.96 3df2N1 ASN 11 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 3df2N1 ASN 11 HD22 0.01 -0.06 0.03 -0.04 7.74 7.68 3df2N1 ARG 12 H 0.02 0.41 0.26 -0.55 8.46 8.60 3df2N1 ARG 12 HA 0.01 0.06 0.37 -0.75 4.34 4.03 3df2N1 ARG 12 HB2 0.16 0.31 -0.09 -0.04 1.90 2.24 3df2N1 ARG 12 HB3 0.26 -0.07 -0.03 -0.04 1.80 1.92 3df2N1 ARG 12 HG2 -0.32 0.03 0.10 -0.04 1.67 1.43 3df2N1 ARG 12 HG3 -0.05 -0.22 0.22 -0.04 1.67 1.58 3df2N1 ARG 12 HD2 -0.02 0.01 0.20 -0.04 3.22 3.37 3df2N1 ARG 12 HD3 -0.07 0.11 0.15 -0.04 3.22 3.37 3df2N1 ASN 13 H -0.00 0.15 0.19 -0.55 8.53 8.32 3df2N1 ASN 13 HA 0.00 0.14 0.49 -0.75 4.76 4.65 3df2N1 ASN 13 HB2 -0.00 -0.08 0.12 -0.04 2.88 2.87 3df2N1 ASN 13 HB3 -0.01 0.13 0.16 -0.04 2.79 3.03 3df2N1 ASN 13 HD21 -0.11 0.08 0.05 -0.04 7.03 7.01 3df2N1 ASN 13 HD22 -0.05 0.07 0.09 -0.04 7.74 7.81 3df2N1 SER 14 H 0.01 0.24 0.22 -0.55 8.46 8.38 3df2N1 SER 14 HA 0.00 0.10 0.46 -0.75 4.49 4.30 3df2N1 SER 14 HB2 0.01 0.05 0.16 -0.04 3.95 4.13 3df2N1 SER 14 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 3df2N1 SER 15 H 0.01 0.03 -0.43 -0.55 8.46 7.52 3df2N1 SER 15 HA 0.01 0.19 0.50 -0.75 4.49 4.43 3df2N1 SER 15 HB2 0.00 0.09 0.08 -0.04 3.95 4.08 3df2N1 SER 15 HB3 0.00 -0.00 0.04 -0.04 3.93 3.93 3df2N1 HIS 16 H 0.07 0.51 -0.41 -0.55 8.41 8.03 3df2N1 HIS 16 HA -0.07 0.19 0.68 -0.75 4.63 4.68 3df2N1 HIS 16 HB2 -0.06 -0.07 0.09 -0.04 3.26 3.18 3df2N1 HIS 16 HB3 -0.10 0.07 0.13 -0.04 3.20 3.26 3df2N1 HIS 16 HD2 -0.07 0.01 0.05 -0.04 6.97 6.92 3df2N1 HIS 16 HE1 -0.06 0.05 -0.02 -0.04 7.75 7.68 3df2N1 ARG 17 H -0.09 0.42 0.07 -0.55 8.46 8.32 3df2N1 ARG 17 HA -0.69 -0.01 0.36 -0.75 4.34 3.24 3df2N1 ARG 17 HB2 -0.09 0.08 0.04 -0.04 1.90 1.89 3df2N1 ARG 17 HB3 -0.26 0.05 0.04 -0.04 1.80 1.58 3df2N1 ARG 17 HG2 -0.33 -0.06 -0.02 -0.04 1.67 1.21 3df2N1 ARG 17 HG3 -0.11 0.06 0.02 -0.04 1.67 1.61 3df2N1 ARG 17 HD2 0.02 0.13 0.05 -0.04 3.22 3.38 3df2N1 ARG 17 HD3 -0.03 0.04 -0.24 -0.04 3.22 2.94 3df2N1 GLN 18 H -0.05 0.19 -0.80 -0.55 8.47 7.26 3df2N1 GLN 18 HA 0.02 0.08 0.40 -0.75 4.36 4.11 3df2N1 GLN 18 HB2 -0.00 0.13 0.11 -0.04 2.15 2.35 3df2N1 GLN 18 HB3 0.00 0.01 0.01 -0.04 2.02 2.00 3df2N1 GLN 18 HG2 0.02 -0.03 0.06 -0.04 2.40 2.40 3df2N1 GLN 18 HG3 0.01 0.06 0.05 -0.04 2.39 2.47 3df2N1 GLN 18 HE21 0.01 0.02 0.02 -0.04 6.97 6.97 3df2N1 GLN 18 HE22 0.02 -0.00 0.03 -0.04 7.69 7.70 3df2N1 ALA 19 H -0.12 0.49 -0.51 -0.55 8.40 7.72 3df2N1 ALA 19 HA -0.01 0.11 0.82 -0.75 4.34 4.51 3df2N1 ALA 19 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 3df2N1 MET 20 H -0.29 1.10 0.28 -0.55 8.47 9.02 3df2N1 MET 20 HA -0.26 0.06 0.34 -0.75 4.52 3.91 3df2N1 MET 20 HB2 -1.04 0.00 -0.07 -0.04 2.15 1.00 3df2N1 MET 20 HB3 -0.79 -0.10 -0.06 -0.04 2.03 1.04 3df2N1 MET 20 HG2 -0.91 -0.01 -0.10 -0.04 2.63 1.56 3df2N1 MET 20 HG3 -0.75 0.03 -0.37 -0.04 2.56 1.43 3df2N1 MET 20 HE3 -0.26 -0.00 -0.06 -0.04 2.10 1.74 3df2N1 PHE 21 H -0.13 0.18 -0.60 -0.55 8.34 7.24 3df2N1 PHE 21 HA -0.04 0.10 0.87 -0.75 4.62 4.80 3df2N1 PHE 21 HB2 -0.03 0.21 0.02 -0.04 3.15 3.31 3df2N1 PHE 21 HB3 -0.02 -0.01 -0.03 -0.04 3.06 2.96 3df2N1 PHE 21 HD2 -0.04 0.08 -0.08 -0.04 7.28 7.20 3df2N1 PHE 21 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.27 3df2N1 PHE 21 HZ -0.04 -0.03 -0.09 -0.04 7.32 7.12 3df2N1 ARG 22 H 0.06 0.01 -0.27 -0.55 8.46 7.70 3df2N1 ARG 22 HA 0.06 0.06 0.37 -0.75 4.34 4.08 3df2N1 ARG 22 HB2 0.03 0.27 0.18 -0.04 1.90 2.34 3df2N1 ARG 22 HB3 0.02 -0.01 0.25 -0.04 1.80 2.02 3df2N1 ARG 22 HG2 0.03 -0.04 -0.03 -0.04 1.67 1.59 3df2N1 ARG 22 HG3 0.03 -0.15 0.23 -0.04 1.67 1.74 3df2N1 ARG 22 HD2 0.01 0.01 0.11 -0.04 3.22 3.31 3df2N1 ARG 22 HD3 0.01 -0.10 0.10 -0.04 3.22 3.18 3df2N1 ASN 23 H 0.04 0.36 -0.54 -0.55 8.53 7.85 3df2N1 ASN 23 HA 0.04 0.11 0.69 -0.75 4.76 4.85 3df2N1 ASN 23 HB2 0.02 0.04 -0.06 -0.04 2.88 2.85 3df2N1 ASN 23 HB3 0.03 -0.00 -0.03 -0.04 2.79 2.75 3df2N1 ASN 23 HD21 0.01 -0.08 -0.16 -0.04 7.03 6.76 3df2N1 ASN 23 HD22 -0.01 -0.01 -0.13 -0.04 7.74 7.55 3df2N1 MET 24 H 0.09 0.10 -0.18 -0.55 8.47 7.93 3df2N1 MET 24 HA 0.05 0.02 0.35 -0.75 4.52 4.19 3df2N1 MET 24 HB2 0.22 0.21 0.37 -0.04 2.15 2.92 3df2N1 MET 24 HB3 0.13 0.04 0.25 -0.04 2.03 2.42 3df2N1 MET 24 HG2 0.03 0.04 0.05 -0.04 2.63 2.72 3df2N1 MET 24 HG3 0.03 -0.04 -0.10 -0.04 2.56 2.40 3df2N1 MET 24 HE3 0.22 0.05 0.04 -0.04 2.10 2.38 3df2N1 ALA 25 H 0.06 0.60 -0.14 -0.55 8.40 8.37 3df2N1 ALA 25 HA 0.02 0.00 0.47 -0.75 4.34 4.08 3df2N1 ALA 25 HB3 0.02 0.03 -0.03 -0.04 1.41 1.39 3df2N1 GLY 26 H 0.05 0.20 -0.41 -0.55 8.43 7.72 3df2N1 GLY 26 HA2 0.04 0.00 0.35 -0.51 4.01 3.89 3df2N1 GLY 26 HA3 0.05 0.05 0.35 -0.51 4.01 3.95 3df2N1 SER 27 H 0.06 0.42 -0.65 -0.55 8.46 7.74 3df2N1 SER 27 HA 0.14 0.09 0.61 -0.75 4.49 4.57 3df2N1 SER 27 HB2 0.03 0.17 0.06 -0.04 3.95 4.17 3df2N1 SER 27 HB3 0.02 -0.04 -0.02 -0.04 3.93 3.85 3df2N1 LEU 28 H 0.06 0.30 -0.05 -0.55 8.37 8.13 3df2N1 LEU 28 HA 0.08 0.02 0.26 -0.75 4.35 3.96 3df2N1 LEU 28 HB2 0.04 0.04 0.25 -0.04 1.64 1.93 3df2N1 LEU 28 HB3 0.05 0.02 0.03 -0.04 1.64 1.69 3df2N1 LEU 28 HG 0.03 -0.01 -0.12 -0.04 1.64 1.50 3df2N1 LEU 28 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.80 3df2N1 LEU 28 HD23 0.06 -0.01 -0.33 -0.04 0.89 0.57 3df2N1 VAL 29 H 0.05 0.47 -0.08 -0.55 8.24 8.13 3df2N1 VAL 29 HA 0.04 0.03 0.33 -0.75 4.13 3.77 3df2N1 VAL 29 HB -0.00 -0.02 0.04 -0.04 2.12 2.10 3df2N1 VAL 29 HG13 0.00 -0.00 -0.03 -0.04 0.97 0.90 3df2N1 VAL 29 HG23 0.03 0.11 -0.03 -0.04 0.95 1.02 3df2N1 ARG 30 H 0.10 0.16 -1.09 -0.55 8.46 7.07 3df2N1 ARG 30 HA -0.07 0.08 0.69 -0.75 4.34 4.29 3df2N1 ARG 30 HB2 0.23 0.13 0.22 -0.04 1.90 2.45 3df2N1 ARG 30 HB3 -0.19 -0.06 0.05 -0.04 1.80 1.56 3df2N1 ARG 30 HG2 -0.01 -0.07 0.03 -0.04 1.67 1.58 3df2N1 ARG 30 HG3 0.05 0.24 0.09 -0.04 1.67 2.00 3df2N1 ARG 30 HD2 0.13 -0.02 0.01 -0.04 3.22 3.30 3df2N1 ARG 30 HD3 0.07 -0.03 0.02 -0.04 3.22 3.24 3df2N1 HIS 31 H 0.19 0.34 0.14 -0.55 8.41 8.53 3df2N1 HIS 31 HA 0.02 0.20 0.94 -0.75 4.63 5.04 3df2N1 HIS 31 HB2 0.04 0.11 0.11 -0.04 3.26 3.47 3df2N1 HIS 31 HB3 0.04 -0.05 0.20 -0.04 3.20 3.34 3df2N1 HIS 31 HD2 0.02 -0.03 0.02 -0.04 6.97 6.94 3df2N1 HIS 31 HE1 0.02 -0.06 -0.03 -0.04 7.75 7.64 3df2N1 GLU 32 H 0.10 1.05 0.33 -0.55 8.60 9.53 3df2N1 GLU 32 HA 0.08 -0.03 0.37 -0.75 4.29 3.97 3df2N1 GLU 32 HB2 0.06 0.33 -0.10 -0.04 2.09 2.34 3df2N1 GLU 32 HB3 0.07 -0.16 0.16 -0.04 1.99 2.02 3df2N1 GLU 32 HG2 0.04 0.02 -0.02 -0.04 2.34 2.34 3df2N1 GLU 32 HG3 0.07 -0.06 0.04 -0.04 2.34 2.35 3df2N1 ILE 33 H 0.14 0.23 -0.97 -0.55 8.25 7.11 3df2N1 ILE 33 HA 0.10 0.32 0.90 -0.75 4.18 4.75 3df2N1 ILE 33 HB 0.18 0.00 -0.03 -0.04 1.89 2.00 3df2N1 ILE 33 HG12 0.07 -0.04 -0.03 -0.04 1.49 1.46 3df2N1 ILE 33 HG13 0.11 0.33 0.08 -0.04 1.21 1.68 3df2N1 ILE 33 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.81 3df2N1 ILE 33 HD13 0.13 -0.03 -0.08 -0.04 0.88 0.87 3df2N1 ILE 34 H 0.14 0.71 0.17 -0.55 8.25 8.71 3df2N1 ILE 34 HA -0.01 0.16 0.67 -0.75 4.18 4.24 3df2N1 ILE 34 HB 0.00 -0.11 -0.07 -0.04 1.89 1.67 3df2N1 ILE 34 HG12 -0.03 0.08 -0.16 -0.04 1.49 1.34 3df2N1 ILE 34 HG13 0.04 -0.05 -1.09 -0.04 1.21 0.07 3df2N1 ILE 34 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.65 3df2N1 ILE 34 HD13 0.02 -0.03 -0.17 -0.04 0.88 0.65 3df2N1 LYS 35 H -0.16 0.20 0.02 -0.55 8.42 7.92 3df2N1 LYS 35 HA -0.47 0.28 0.84 -0.75 4.32 4.21 3df2N1 LYS 35 HB2 -0.35 -0.04 0.20 -0.04 1.87 1.63 3df2N1 LYS 35 HB3 -1.16 0.19 0.12 -0.04 1.79 0.90 3df2N1 LYS 35 HG2 -0.37 0.06 -0.01 -0.04 1.46 1.11 3df2N1 LYS 35 HG3 -0.25 -0.11 -0.03 -0.04 1.46 1.03 3df2N1 LYS 35 HD2 -0.13 -0.05 0.09 -0.04 1.69 1.55 3df2N1 LYS 35 HD3 -0.14 0.00 0.06 -0.04 1.68 1.57 3df2N1 LYS 35 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 3df2N1 LYS 35 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.95 3df2N1 THR 36 H -0.11 0.12 -0.22 -0.55 8.28 7.52 3df2N1 THR 36 HA -0.06 0.25 0.81 -0.75 4.39 4.64 3df2N1 THR 36 HB -0.03 0.04 -0.11 -0.04 4.32 4.18 3df2N1 THR 36 HG23 -0.02 0.07 -0.27 -0.04 1.22 0.96 3df2N1 THR 37 H -0.01 0.12 0.07 -0.55 8.28 7.92 3df2N1 THR 37 HA -0.01 0.21 0.52 -0.75 4.39 4.35 3df2N1 THR 37 HB 0.02 -0.22 0.05 -0.04 4.32 4.13 3df2N1 THR 37 HG23 0.02 0.03 0.01 -0.04 1.22 1.23 3df2N1 LEU 38 H -0.01 0.73 0.27 -0.55 8.37 8.82 3df2N1 LEU 38 HA -0.02 0.02 0.26 -0.75 4.35 3.84 3df2N1 LEU 38 HB2 -0.03 0.11 0.07 -0.04 1.64 1.75 3df2N1 LEU 38 HB3 -0.01 0.05 0.20 -0.04 1.64 1.85 3df2N1 LEU 38 HG -0.01 -0.05 -0.31 -0.04 1.64 1.22 3df2N1 LEU 38 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.84 3df2N1 LEU 38 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 3df2N1 PRO 39 HA -0.01 0.08 0.43 -0.51 4.44 4.43 3df2N1 PRO 39 HB2 0.04 0.00 -0.01 -0.04 2.28 2.27 3df2N1 PRO 39 HB3 0.02 0.07 0.05 -0.04 2.02 2.12 3df2N1 PRO 39 HG2 0.02 0.09 0.06 -0.04 2.03 2.16 3df2N1 PRO 39 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 3df2N1 PRO 39 HD2 0.01 0.04 0.01 -0.04 3.68 3.70 3df2N1 PRO 39 HD3 0.00 0.16 0.18 -0.04 3.65 3.96 3df2N1 LYS 40 H 0.03 0.13 -0.37 -0.55 8.42 7.65 3df2N1 LYS 40 HA 0.13 0.05 0.34 -0.75 4.32 4.09 3df2N1 LYS 40 HB2 0.04 0.05 0.06 -0.04 1.87 1.98 3df2N1 LYS 40 HB3 0.15 0.02 0.07 -0.04 1.79 1.99 3df2N1 LYS 40 HG2 0.14 0.01 -0.02 -0.04 1.46 1.55 3df2N1 LYS 40 HG3 0.06 -0.04 0.02 -0.04 1.46 1.46 3df2N1 LYS 40 HD2 0.08 0.00 0.02 -0.04 1.69 1.76 3df2N1 LYS 40 HD3 0.08 0.03 -0.01 -0.04 1.68 1.74 3df2N1 LYS 40 HE2 0.02 -0.08 0.02 -0.04 2.99 2.92 3df2N1 LYS 40 HE3 0.01 0.05 0.00 -0.04 2.99 3.02 3df2N1 ALA 41 H -0.03 0.46 -0.61 -0.55 8.40 7.67 3df2N1 ALA 41 HA -0.09 0.08 0.68 -0.75 4.34 4.26 3df2N1 ALA 41 HB3 -0.04 0.03 0.02 -0.04 1.41 1.38 3df2N1 LYS 42 H -0.05 0.54 0.15 -0.55 8.42 8.50 3df2N1 LYS 42 HA -0.07 0.01 0.32 -0.75 4.32 3.83 3df2N1 LYS 42 HB2 -0.04 0.06 0.01 -0.04 1.87 1.85 3df2N1 LYS 42 HB3 -0.04 0.00 0.08 -0.04 1.79 1.79 3df2N1 LYS 42 HG2 -0.04 -0.05 0.05 -0.04 1.46 1.38 3df2N1 LYS 42 HG3 -0.03 0.11 -0.03 -0.04 1.46 1.47 3df2N1 LYS 42 HD2 -0.02 -0.04 -0.09 -0.04 1.69 1.50 3df2N1 LYS 42 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 3df2N1 LYS 42 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 3df2N1 LYS 42 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.87 3df2N1 GLU 43 H -0.15 0.22 -0.73 -0.55 8.60 7.39 3df2N1 GLU 43 HA -0.16 0.09 0.49 -0.75 4.29 3.96 3df2N1 GLU 43 HB2 -0.37 0.02 0.00 -0.04 2.09 1.70 3df2N1 GLU 43 HB3 -0.73 0.00 -0.14 -0.04 1.99 1.08 3df2N1 GLU 43 HG2 -0.03 0.03 -0.08 -0.04 2.34 2.23 3df2N1 GLU 43 HG3 0.12 -0.06 -0.10 -0.04 2.34 2.26 3df2N1 LEU 44 H -0.45 0.31 -0.15 -0.55 8.37 7.53 3df2N1 LEU 44 HA -0.42 -0.02 0.24 -0.75 4.35 3.40 3df2N1 LEU 44 HB2 -0.25 0.09 0.19 -0.04 1.64 1.62 3df2N1 LEU 44 HB3 -0.16 0.07 0.20 -0.04 1.64 1.70 3df2N1 LEU 44 HG -0.08 -0.03 -0.24 -0.04 1.64 1.24 3df2N1 LEU 44 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.75 3df2N1 LEU 44 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 3df2N1 ARG 45 H -0.15 0.52 -0.74 -0.55 8.46 7.53 3df2N1 ARG 45 HA -0.08 -0.09 0.32 -0.75 4.34 3.74 3df2N1 ARG 45 HB2 -0.09 -0.00 -0.01 -0.04 1.90 1.76 3df2N1 ARG 45 HB3 -0.10 0.21 0.05 -0.04 1.80 1.93 3df2N1 ARG 45 HG2 -0.09 0.00 -0.17 -0.04 1.67 1.37 3df2N1 ARG 45 HG3 -0.09 -0.10 -0.02 -0.04 1.67 1.42 3df2N1 ARG 45 HD2 -0.08 -0.02 -0.03 -0.04 3.22 3.04 3df2N1 ARG 45 HD3 -0.07 -0.06 -0.05 -0.04 3.22 3.00 3df2N1 ARG 46 H -0.11 0.38 -0.10 -0.55 8.46 8.08 3df2N1 ARG 46 HA -0.06 0.04 0.59 -0.75 4.34 4.14 3df2N1 ARG 46 HB2 -0.04 -0.01 0.19 -0.04 1.90 2.00 3df2N1 ARG 46 HB3 -0.06 -0.03 0.10 -0.04 1.80 1.77 3df2N1 ARG 46 HG2 -0.09 0.18 0.17 -0.04 1.67 1.89 3df2N1 ARG 46 HG3 -0.06 -0.03 0.10 -0.04 1.67 1.64 3df2N1 ARG 46 HD2 -0.04 -0.02 0.06 -0.04 3.22 3.19 3df2N1 ARG 46 HD3 -0.05 0.02 0.07 -0.04 3.22 3.22 3df2N1 VAL 47 H -0.06 0.23 -0.36 -0.55 8.24 7.50 3df2N1 VAL 47 HA -0.02 0.12 0.66 -0.75 4.13 4.14 3df2N1 VAL 47 HB -0.08 0.11 0.03 -0.04 2.12 2.13 3df2N1 VAL 47 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.84 3df2N1 VAL 47 HG23 -0.18 0.03 -0.41 -0.04 0.95 0.34 3df2N1 VAL 48 H -0.03 0.32 0.25 -0.55 8.24 8.23 3df2N1 VAL 48 HA 0.01 0.18 0.74 -0.75 4.13 4.31 3df2N1 VAL 48 HB 0.01 -0.04 0.14 -0.04 2.12 2.20 3df2N1 VAL 48 HG13 0.03 0.00 -0.04 -0.04 0.97 0.92 3df2N1 VAL 48 HG23 -0.02 0.09 0.04 -0.04 0.95 1.01 3df2N1 GLU 49 H 0.00 0.27 0.25 -0.55 8.60 8.58 3df2N1 GLU 49 HA 0.40 0.04 0.41 -0.75 4.29 4.38 3df2N1 GLU 49 HB2 -0.09 0.06 0.11 -0.04 2.09 2.12 3df2N1 GLU 49 HB3 -0.33 0.14 0.14 -0.04 1.99 1.89 3df2N1 GLU 49 HG2 -0.08 -0.08 0.13 -0.04 2.34 2.27 3df2N1 GLU 49 HG3 -0.07 0.18 0.26 -0.04 2.34 2.66 3df2N1 PRO 50 HA 0.05 0.07 0.35 -0.51 4.44 4.40 3df2N1 PRO 50 HB2 0.02 0.11 -0.22 -0.04 2.28 2.15 3df2N1 PRO 50 HB3 0.01 0.04 -0.06 -0.04 2.02 1.98 3df2N1 PRO 50 HG2 -0.02 0.11 -0.47 -0.04 2.03 1.62 3df2N1 PRO 50 HG3 -0.02 0.04 -0.07 -0.04 2.03 1.94 3df2N1 PRO 50 HD2 -0.00 -0.09 -0.58 -0.04 3.68 2.97 3df2N1 PRO 50 HD3 -0.03 0.17 0.14 -0.04 3.65 3.88 3df2N1 LEU 51 H 0.04 0.33 -0.40 -0.55 8.37 7.79 3df2N1 LEU 51 HA 0.04 0.08 0.50 -0.75 4.35 4.21 3df2N1 LEU 51 HB2 0.02 0.10 0.25 -0.04 1.64 1.97 3df2N1 LEU 51 HB3 -0.02 -0.04 -0.07 -0.04 1.64 1.48 3df2N1 LEU 51 HG 0.03 0.01 0.02 -0.04 1.64 1.65 3df2N1 LEU 51 HD13 0.02 0.04 0.02 -0.04 0.93 0.97 3df2N1 LEU 51 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.80 3df2N1 ILE 52 H 0.06 0.65 0.03 -0.55 8.25 8.44 3df2N1 ILE 52 HA -0.07 0.03 0.38 -0.75 4.18 3.77 3df2N1 ILE 52 HB 0.09 0.01 0.10 -0.04 1.89 2.05 3df2N1 ILE 52 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.39 3df2N1 ILE 52 HG13 0.03 0.02 -0.14 -0.04 1.21 1.09 3df2N1 ILE 52 HG23 -0.47 0.02 -0.10 -0.04 0.93 0.34 3df2N1 ILE 52 HD13 0.09 -0.02 -0.08 -0.04 0.88 0.82 3df2N1 THR 53 H 0.19 0.63 -0.28 -0.55 8.28 8.27 3df2N1 THR 53 HA 0.17 0.05 0.39 -0.75 4.39 4.25 3df2N1 THR 53 HB 0.11 0.17 0.05 -0.04 4.32 4.61 3df2N1 THR 53 HG23 0.11 -0.02 0.00 -0.04 1.22 1.27 3df2N1 LEU 54 H 0.07 0.26 -0.60 -0.55 8.37 7.55 3df2N1 LEU 54 HA 0.10 -0.01 0.60 -0.75 4.35 4.29 3df2N1 LEU 54 HB2 0.08 -0.08 0.10 -0.04 1.64 1.70 3df2N1 LEU 54 HB3 0.07 0.20 0.23 -0.04 1.64 2.10 3df2N1 LEU 54 HG 0.24 0.13 -0.14 -0.04 1.64 1.83 3df2N1 LEU 54 HD13 0.13 -0.06 0.12 -0.04 0.93 1.08 3df2N1 LEU 54 HD23 0.11 -0.04 -0.05 -0.04 0.89 0.87 3df2N1 ALA 55 H 0.02 0.15 -0.32 -0.55 8.40 7.70 3df2N1 ALA 55 HA -0.01 0.07 0.34 -0.75 4.34 3.99 3df2N1 ALA 55 HB3 -0.16 -0.05 0.11 -0.04 1.41 1.28 3df2N1 LYS 56 H 0.08 0.19 -0.66 -0.55 8.42 7.48 3df2N1 LYS 56 HA 0.06 0.03 0.22 -0.75 4.32 3.88 3df2N1 LYS 56 HB2 0.07 -0.08 0.08 -0.04 1.87 1.91 3df2N1 LYS 56 HB3 0.06 -0.08 -0.03 -0.04 1.79 1.69 3df2N1 LYS 56 HG2 0.06 0.10 0.07 -0.04 1.46 1.64 3df2N1 LYS 56 HG3 0.08 -0.06 0.07 -0.04 1.46 1.51 3df2N1 LYS 56 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.58 3df2N1 LYS 56 HD3 -0.02 0.06 -0.13 -0.04 1.68 1.55 3df2N1 LYS 56 HE2 0.07 -0.07 -0.06 -0.04 2.99 2.89 3df2N1 LYS 56 HE3 0.07 0.02 0.16 -0.04 2.99 3.20 3df2N1 THR 57 H 0.10 0.14 -0.14 -0.55 8.28 7.83 3df2N1 THR 57 HA 0.02 -0.02 0.52 -0.75 4.39 4.17 3df2N1 THR 57 HB 0.04 0.07 0.08 -0.04 4.32 4.47 3df2N1 THR 57 HG23 -0.02 -0.04 -0.19 -0.04 1.22 0.93 3df2N1 ASP 58 H -0.04 0.05 0.14 -0.55 8.40 8.00 3df2N1 ASP 58 HA -0.46 0.19 0.34 -0.75 4.63 3.95 3df2N1 ASP 58 HB2 -0.07 0.10 0.19 -0.04 2.71 2.89 3df2N1 ASP 58 HB3 -0.12 -0.37 0.26 -0.04 2.70 2.43 3df2N1 SER 59 H -0.14 0.05 0.07 -0.55 8.46 7.89 3df2N1 SER 59 HA -0.10 0.01 0.36 -0.75 4.49 4.01 3df2N1 SER 59 HB2 -0.07 0.06 -0.11 -0.04 3.95 3.79 3df2N1 SER 59 HB3 -0.12 0.49 -0.16 -0.04 3.93 4.10 3df2N1 VAL 60 H -0.06 0.07 0.21 -0.55 8.24 7.91 3df2N1 VAL 60 HA -0.08 0.27 0.75 -0.75 4.13 4.32 3df2N1 VAL 60 HB -0.02 -0.00 0.04 -0.04 2.12 2.09 3df2N1 VAL 60 HG13 -0.02 0.02 0.06 -0.04 0.97 0.99 3df2N1 VAL 60 HG23 -0.04 0.02 0.01 -0.04 0.95 0.89 3df2N1 ALA 61 H -0.04 -0.01 0.15 -0.55 8.40 7.96 3df2N1 ALA 61 HA 0.01 0.15 0.63 -0.75 4.34 4.38 3df2N1 ALA 61 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 3df2N1 ASN 62 H -0.03 0.08 0.01 -0.55 8.53 8.04 3df2N1 ASN 62 HA 0.07 0.02 0.33 -0.75 4.76 4.42 3df2N1 ASN 62 HB2 -0.10 0.45 0.05 -0.04 2.88 3.23 3df2N1 ASN 62 HB3 0.11 0.21 0.13 -0.04 2.79 3.20 3df2N1 ASN 62 HD21 0.03 -0.11 -0.00 -0.04 7.03 6.91 3df2N1 ASN 62 HD22 0.06 0.27 0.05 -0.04 7.74 8.07 3df2N1 ARG 63 H -0.06 -0.28 -1.50 -0.55 8.46 6.07 3df2N1 ARG 63 HA 0.08 0.22 0.43 -0.75 4.34 4.31 3df2N1 ARG 63 HB2 -0.19 0.40 0.02 -0.04 1.90 2.10 3df2N1 ARG 63 HB3 -0.02 0.04 0.12 -0.04 1.80 1.90 3df2N1 ARG 63 HG2 -0.05 -0.09 0.01 -0.04 1.67 1.50 3df2N1 ARG 63 HG3 0.05 -0.04 -0.12 -0.04 1.67 1.52 3df2N1 ARG 63 HD2 -0.03 0.05 -0.05 -0.04 3.22 3.15 3df2N1 ARG 63 HD3 -0.43 0.18 -0.06 -0.04 3.22 2.87 3df2N1 ARG 64 H 0.05 0.55 0.10 -0.55 8.46 8.61 3df2N1 ARG 64 HA 0.22 0.06 0.40 -0.75 4.34 4.26 3df2N1 ARG 64 HB2 0.07 -0.01 0.20 -0.04 1.90 2.12 3df2N1 ARG 64 HB3 0.12 -0.02 0.04 -0.04 1.80 1.90 3df2N1 ARG 64 HG2 0.09 -0.02 0.08 -0.04 1.67 1.78 3df2N1 ARG 64 HG3 0.04 0.30 0.24 -0.04 1.67 2.22 3df2N1 ARG 64 HD2 0.04 -0.04 0.04 -0.04 3.22 3.21 3df2N1 ARG 64 HD3 0.07 -0.02 0.03 -0.04 3.22 3.26 3df2N1 LEU 65 H 0.09 0.80 -0.08 -0.55 8.37 8.63 3df2N1 LEU 65 HA 0.06 -0.03 0.38 -0.75 4.35 4.01 3df2N1 LEU 65 HB2 0.05 -0.08 0.03 -0.04 1.64 1.61 3df2N1 LEU 65 HB3 0.09 0.07 -0.00 -0.04 1.64 1.76 3df2N1 LEU 65 HG 0.07 0.08 -0.20 -0.04 1.64 1.55 3df2N1 LEU 65 HD13 0.04 -0.03 0.07 -0.04 0.93 0.97 3df2N1 LEU 65 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.81 3df2N1 ALA 66 H 0.19 0.24 -0.84 -0.55 8.40 7.45 3df2N1 ALA 66 HA 0.12 -0.05 0.43 -0.75 4.34 4.08 3df2N1 ALA 66 HB3 0.29 0.11 0.12 -0.04 1.41 1.89 3df2N1 PHE 67 H 0.28 0.21 -0.24 -0.55 8.34 8.03 3df2N1 PHE 67 HA 0.05 0.13 0.42 -0.75 4.62 4.46 3df2N1 PHE 67 HB2 0.06 -0.07 0.03 -0.04 3.15 3.13 3df2N1 PHE 67 HB3 0.05 0.04 0.13 -0.04 3.06 3.24 3df2N1 PHE 67 HD2 0.03 0.07 -0.06 -0.04 7.28 7.28 3df2N1 PHE 67 HE2 0.02 0.11 -0.00 -0.04 7.38 7.47 3df2N1 PHE 67 HZ 0.02 -0.07 0.04 -0.04 7.32 7.27 3df2N1 ALA 68 H 0.08 0.22 -0.40 -0.55 8.40 7.76 3df2N1 ALA 68 HA -0.15 -0.11 0.31 -0.75 4.34 3.64 3df2N1 ALA 68 HB3 0.00 -0.01 0.13 -0.04 1.41 1.49 3df2N1 ARG 69 H 0.02 0.23 -0.06 -0.55 8.46 8.10 3df2N1 ARG 69 HA -0.01 -0.05 0.47 -0.75 4.34 4.00 3df2N1 ARG 69 HB2 0.03 -0.06 0.02 -0.04 1.90 1.85 3df2N1 ARG 69 HB3 0.02 -0.08 0.08 -0.04 1.80 1.78 3df2N1 ARG 69 HG2 0.05 0.22 0.09 -0.04 1.67 1.99 3df2N1 ARG 69 HG3 0.04 -0.05 0.00 -0.04 1.67 1.62 3df2N1 ARG 69 HD2 0.02 -0.10 0.03 -0.04 3.22 3.13 3df2N1 ARG 69 HD3 0.04 0.22 0.11 -0.04 3.22 3.55 3df2N1 THR 70 H 0.02 -0.02 0.13 -0.55 8.28 7.86 3df2N1 THR 70 HA 0.04 -0.07 0.47 -0.75 4.39 4.08 3df2N1 THR 70 HB 0.05 -0.14 0.11 -0.04 4.32 4.30 3df2N1 THR 70 HG23 0.03 -0.03 -0.16 -0.04 1.22 1.02 3df2N1 ARG 71 H 0.03 0.02 0.10 -0.55 8.46 8.05 3df2N1 ARG 71 HA -0.05 0.39 0.36 -0.75 4.34 4.28 3df2N1 ARG 71 HB2 -0.01 -0.05 0.14 -0.04 1.90 1.94 3df2N1 ARG 71 HB3 0.06 -0.08 0.01 -0.04 1.80 1.74 3df2N1 ARG 71 HG2 -0.02 -0.07 0.05 -0.04 1.67 1.59 3df2N1 ARG 71 HG3 0.01 -0.03 0.14 -0.04 1.67 1.74 3df2N1 ARG 71 HD2 -0.21 0.18 -0.00 -0.04 3.22 3.15 3df2N1 ARG 71 HD3 -0.14 -0.09 0.04 -0.04 3.22 2.98 3df2N1 ASP 72 H 0.11 0.03 -0.60 -0.55 8.40 7.39 3df2N1 ASP 72 HA 0.11 0.06 0.56 -0.75 4.63 4.61 3df2N1 ASP 72 HB2 0.07 0.04 0.11 -0.04 2.71 2.89 3df2N1 ASP 72 HB3 0.07 0.03 0.21 -0.04 2.70 2.96 3df2N1 ASN 73 H 0.10 0.27 0.25 -0.55 8.53 8.61 3df2N1 ASN 73 HA -0.13 0.19 0.39 -0.75 4.76 4.45 3df2N1 ASN 73 HB2 -0.39 0.10 0.14 -0.04 2.88 2.69 3df2N1 ASN 73 HB3 -0.15 -0.04 0.06 -0.04 2.79 2.61 3df2N1 ASN 73 HD21 -0.24 -0.01 0.03 -0.04 7.03 6.77 3df2N1 ASN 73 HD22 -0.18 -0.03 0.02 -0.04 7.74 7.50 3df2N1 GLU 74 H 0.02 -0.08 -0.78 -0.55 8.60 7.21 3df2N1 GLU 74 HA -0.02 0.23 0.78 -0.75 4.29 4.53 3df2N1 GLU 74 HB2 -0.00 0.03 0.01 -0.04 2.09 2.08 3df2N1 GLU 74 HB3 0.01 -0.06 0.08 -0.04 1.99 1.98 3df2N1 GLU 74 HG2 -0.01 0.02 -0.30 -0.04 2.34 2.00 3df2N1 GLU 74 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 3df2N1 ILE 75 H 0.02 0.12 0.03 -0.55 8.25 7.87 3df2N1 ILE 75 HA -0.01 0.08 0.40 -0.75 4.18 3.89 3df2N1 ILE 75 HB -0.00 -0.01 0.05 -0.04 1.89 1.88 3df2N1 ILE 75 HG12 0.04 0.00 0.18 -0.04 1.49 1.67 3df2N1 ILE 75 HG13 0.02 0.14 -0.18 -0.04 1.21 1.15 3df2N1 ILE 75 HG23 0.02 0.01 0.07 -0.04 0.93 0.99 3df2N1 ILE 75 HD13 0.04 -0.01 0.02 -0.04 0.88 0.88 3df2N1 VAL 76 H 0.00 0.18 -0.63 -0.55 8.24 7.24 3df2N1 VAL 76 HA -0.10 0.07 0.30 -0.75 4.13 3.65 3df2N1 VAL 76 HB 0.13 0.03 -0.04 -0.04 2.12 2.20 3df2N1 VAL 76 HG13 0.09 0.08 -0.08 -0.04 0.97 1.01 3df2N1 VAL 76 HG23 -0.01 -0.02 -0.34 -0.04 0.95 0.54 3df2N1 ALA 77 H -0.01 0.55 -0.51 -0.55 8.40 7.88 3df2N1 ALA 77 HA 0.04 0.12 0.58 -0.75 4.34 4.33 3df2N1 ALA 77 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 3df2N1 LYS 78 H -0.03 0.14 -0.09 -0.55 8.42 7.88 3df2N1 LYS 78 HA -0.04 -0.04 0.49 -0.75 4.32 3.97 3df2N1 LYS 78 HB2 -0.03 -0.05 0.19 -0.04 1.87 1.94 3df2N1 LYS 78 HB3 -0.05 0.10 0.11 -0.04 1.79 1.91 3df2N1 LYS 78 HG2 -0.02 0.20 0.15 -0.04 1.46 1.75 3df2N1 LYS 78 HG3 -0.04 -0.24 0.11 -0.04 1.46 1.25 3df2N1 LYS 78 HD2 -0.03 -0.01 0.08 -0.04 1.69 1.69 3df2N1 LYS 78 HD3 -0.04 -0.08 0.11 -0.04 1.68 1.63 3df2N1 LYS 78 HE2 -0.03 -0.11 0.03 -0.04 2.99 2.84 3df2N1 LYS 78 HE3 -0.04 0.48 0.18 -0.04 2.99 3.58 3df2N1 LEU 79 H -0.13 0.40 -0.35 -0.55 8.37 7.74 3df2N1 LEU 79 HA -0.19 -0.00 0.39 -0.75 4.35 3.80 3df2N1 LEU 79 HB2 -0.62 0.13 -0.01 -0.04 1.64 1.10 3df2N1 LEU 79 HB3 -0.71 0.02 -0.01 -0.04 1.64 0.89 3df2N1 LEU 79 HG -0.14 -0.09 -0.11 -0.04 1.64 1.25 3df2N1 LEU 79 HD13 -0.16 0.01 -0.23 -0.04 0.93 0.51 3df2N1 LEU 79 HD23 -0.16 -0.00 -0.16 -0.04 0.89 0.52 3df2N1 PHE 80 H -0.15 0.13 0.05 -0.55 8.34 7.81 3df2N1 PHE 80 HA -0.01 0.28 0.35 -0.75 4.62 4.48 3df2N1 PHE 80 HB2 -0.01 0.25 0.21 -0.04 3.15 3.56 3df2N1 PHE 80 HB3 -0.01 -0.12 0.03 -0.04 3.06 2.92 3df2N1 PHE 80 HD2 -0.00 0.22 -0.06 -0.04 7.28 7.40 3df2N1 PHE 80 HE2 0.02 0.11 -0.02 -0.04 7.38 7.46 3df2N1 PHE 80 HZ 0.03 0.32 0.01 -0.04 7.32 7.65 3df2N1 ASN 81 H 0.06 0.72 -0.92 -0.55 8.53 7.85 3df2N1 ASN 81 HA 0.04 0.11 0.82 -0.75 4.76 4.97 3df2N1 ASN 81 HB2 0.01 0.33 0.28 -0.04 2.88 3.46 3df2N1 ASN 81 HB3 0.01 -0.13 0.06 -0.04 2.79 2.69 3df2N1 ASN 81 HD21 0.03 -0.06 0.01 -0.04 7.03 6.97 3df2N1 ASN 81 HD22 0.02 -0.06 0.02 -0.04 7.74 7.68 3df2N1 GLU 82 H -0.02 0.40 0.10 -0.55 8.60 8.54 3df2N1 GLU 82 HA -0.05 0.05 0.44 -0.75 4.29 3.99 3df2N1 GLU 82 HB2 -0.03 0.02 0.23 -0.04 2.09 2.26 3df2N1 GLU 82 HB3 -0.05 -0.18 0.44 -0.04 1.99 2.16 3df2N1 GLU 82 HG2 -0.05 -0.02 0.07 -0.04 2.34 2.30 3df2N1 GLU 82 HG3 -0.05 0.02 0.03 -0.04 2.34 2.29 3df2N1 LEU 83 H -0.07 0.17 0.19 -0.55 8.37 8.11 3df2N1 LEU 83 HA -0.23 0.02 0.34 -0.75 4.35 3.73 3df2N1 LEU 83 HB2 -0.05 -0.05 0.07 -0.04 1.64 1.57 3df2N1 LEU 83 HB3 -0.08 0.00 0.08 -0.04 1.64 1.60 3df2N1 LEU 83 HG -0.05 0.05 -0.04 -0.04 1.64 1.57 3df2N1 LEU 83 HD13 -0.06 0.00 -0.38 -0.04 0.93 0.45 3df2N1 LEU 83 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 3df2N1 GLY 84 H -0.07 0.21 -1.11 -0.55 8.43 6.91 3df2N1 GLY 84 HA2 -0.07 -0.04 0.28 -0.51 4.01 3.66 3df2N1 GLY 84 HA3 -0.01 0.01 0.00 -0.51 4.01 3.50 3df2N1 PRO 85 HA -0.02 0.04 0.37 -0.51 4.44 4.33 3df2N1 PRO 85 HB2 -0.04 0.03 -0.02 -0.04 2.28 2.20 3df2N1 PRO 85 HB3 -0.02 -0.06 0.10 -0.04 2.02 2.00 3df2N1 PRO 85 HG2 -0.00 0.01 0.12 -0.04 2.03 2.13 3df2N1 PRO 85 HG3 0.02 0.03 0.08 -0.04 2.03 2.11 3df2N1 PRO 85 HD2 -0.03 0.61 -0.13 -0.04 3.68 4.08 3df2N1 PRO 85 HD3 0.03 0.01 -0.57 -0.04 3.65 3.08 3df2N1 ARG 86 H -0.16 0.20 -0.88 -0.55 8.46 7.06 3df2N1 ARG 86 HA -0.23 0.01 0.28 -0.75 4.34 3.65 3df2N1 ARG 86 HB2 -0.45 0.16 0.08 -0.04 1.90 1.66 3df2N1 ARG 86 HB3 -1.09 -0.03 -0.05 -0.04 1.80 0.59 3df2N1 ARG 86 HG2 -0.22 0.02 -0.06 -0.04 1.67 1.37 3df2N1 ARG 86 HG3 -0.25 -0.07 -0.16 -0.04 1.67 1.15 3df2N1 ARG 86 HD2 -0.48 -0.00 -0.09 -0.04 3.22 2.61 3df2N1 ARG 86 HD3 -0.21 -0.00 -0.07 -0.04 3.22 2.90 3df2N1 PHE 87 H -0.32 0.43 -0.14 -0.55 8.34 7.75 3df2N1 PHE 87 HA -0.04 0.09 0.64 -0.75 4.62 4.55 3df2N1 PHE 87 HB2 -0.58 0.13 0.07 -0.04 3.15 2.73 3df2N1 PHE 87 HB3 -0.21 -0.15 0.16 -0.04 3.06 2.82 3df2N1 PHE 87 HD2 -0.16 0.04 -0.01 -0.04 7.28 7.11 3df2N1 PHE 87 HE2 -0.01 0.11 -0.06 -0.04 7.38 7.38 3df2N1 PHE 87 HZ 0.02 -0.04 -0.21 -0.04 7.32 7.04 3df2N1 ALA 88 H -0.03 0.66 -0.96 -0.55 8.40 7.52 3df2N1 ALA 88 HA 0.03 0.07 0.40 -0.75 4.34 4.09 3df2N1 ALA 88 HB3 0.00 0.00 0.17 -0.04 1.41 1.54 3df2N1 SER 89 H 0.10 -0.01 -0.81 -0.55 8.46 7.20 3df2N1 SER 89 HA 0.06 0.05 0.34 -0.75 4.49 4.19 3df2N1 SER 89 HB2 0.04 -0.08 0.07 -0.04 3.95 3.94 3df2N1 SER 89 HB3 0.03 0.20 -0.08 -0.04 3.93 4.04 3df2N1 ARG 90 H 0.18 0.05 -0.00 -0.55 8.46 8.14 3df2N1 ARG 90 HA 0.14 0.04 0.48 -0.75 4.34 4.25 3df2N1 ARG 90 HB2 0.38 0.04 0.14 -0.04 1.90 2.41 3df2N1 ARG 90 HB3 0.57 0.02 -0.02 -0.04 1.80 2.33 3df2N1 ARG 90 HG2 0.21 0.08 -0.23 -0.04 1.67 1.68 3df2N1 ARG 90 HG3 0.11 -0.21 -0.01 -0.04 1.67 1.52 3df2N1 ARG 90 HD2 0.17 -0.00 0.01 -0.04 3.22 3.35 3df2N1 ARG 90 HD3 0.34 0.09 -0.00 -0.04 3.22 3.60 3df2N1 ALA 91 H 0.06 0.11 0.18 -0.55 8.40 8.21 3df2N1 ALA 91 HA 0.04 0.16 0.38 -0.75 4.34 4.17 3df2N1 ALA 91 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.48 3df2N1 GLY 92 H -0.06 -0.01 -0.48 -0.55 8.43 7.34 3df2N1 GLY 92 HA2 -0.69 0.12 0.24 -0.51 4.01 3.17 3df2N1 GLY 92 HA3 -0.31 0.17 0.63 -0.51 4.01 3.99 3df2N1 GLY 93 H -0.22 0.12 -0.01 -0.55 8.43 7.77 3df2N1 GLY 93 HA2 -0.30 0.04 0.48 -0.51 4.01 3.72 3df2N1 GLY 93 HA3 -0.17 0.06 0.43 -0.51 4.01 3.81 3df2N1 TYR 94 H -0.64 0.46 0.42 -0.55 8.29 7.97 3df2N1 TYR 94 HA -0.78 0.18 0.59 -0.75 4.56 3.80 3df2N1 TYR 94 HB2 -0.44 -0.09 0.05 -0.04 3.06 2.54 3df2N1 TYR 94 HB3 -1.65 0.03 0.13 -0.04 2.98 1.45 3df2N1 TYR 94 HD2 -0.31 -0.12 -0.08 -0.04 7.15 6.59 3df2N1 TYR 94 HE2 -0.03 0.12 -0.05 -0.04 6.85 6.84 3df2N1 THR 95 H -0.16 0.05 -0.17 -0.55 8.28 7.46 3df2N1 THR 95 HA -0.04 0.33 1.27 -0.75 4.39 5.20 3df2N1 THR 95 HB -0.05 -0.04 -0.09 -0.04 4.32 4.10 3df2N1 THR 95 HG23 -0.08 -0.03 -0.13 -0.04 1.22 0.94 3df2N1 ARG 96 H -0.00 0.51 0.48 -0.55 8.46 8.89 3df2N1 ARG 96 HA -0.02 0.10 0.83 -0.75 4.34 4.50 3df2N1 ARG 96 HB2 0.01 -0.01 -0.05 -0.04 1.90 1.81 3df2N1 ARG 96 HB3 0.01 0.07 0.04 -0.04 1.80 1.88 3df2N1 ARG 96 HG2 -0.00 0.05 -0.05 -0.04 1.67 1.62 3df2N1 ARG 96 HG3 -0.00 -0.20 0.06 -0.04 1.67 1.49 3df2N1 ARG 96 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 3df2N1 ARG 96 HD3 -0.01 0.03 0.09 -0.04 3.22 3.29 3df2N1 ILE 97 H -0.01 0.07 0.13 -0.55 8.25 7.89 3df2N1 ILE 97 HA 0.01 0.16 0.82 -0.75 4.18 4.41 3df2N1 ILE 97 HB -0.01 -0.01 -0.17 -0.04 1.89 1.67 3df2N1 ILE 97 HG12 -0.02 0.05 0.00 -0.04 1.49 1.47 3df2N1 ILE 97 HG13 -0.02 -0.00 0.08 -0.04 1.21 1.23 3df2N1 ILE 97 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.73 3df2N1 ILE 97 HD13 -0.01 -0.13 0.11 -0.04 0.88 0.80 3df2N1 LEU 98 H 0.00 -0.03 0.07 -0.55 8.37 7.87 3df2N1 LEU 98 HA 0.01 -0.04 0.39 -0.75 4.35 3.95 3df2N1 LEU 98 HB2 0.06 0.31 -0.36 -0.04 1.64 1.60 3df2N1 LEU 98 HB3 0.04 0.07 0.06 -0.04 1.64 1.77 3df2N1 LEU 98 HG -0.04 0.03 -0.01 -0.04 1.64 1.58 3df2N1 LEU 98 HD13 -0.01 -0.04 0.01 -0.04 0.93 0.84 3df2N1 LEU 98 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.69 3df2N1 LYS 99 H -0.00 0.01 0.05 -0.55 8.42 7.92 3df2N1 LYS 99 HA -0.00 0.07 0.54 -0.75 4.32 4.18 3df2N1 LYS 99 HB2 -0.05 0.07 -0.04 -0.04 1.87 1.80 3df2N1 LYS 99 HB3 -0.05 -0.01 0.12 -0.04 1.79 1.81 3df2N1 LYS 99 HG2 -0.02 -0.04 -0.08 -0.04 1.46 1.28 3df2N1 LYS 99 HG3 -0.02 -0.04 0.06 -0.04 1.46 1.41 3df2N1 LYS 99 HD2 -0.04 0.05 -0.01 -0.04 1.69 1.65 3df2N1 LYS 99 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 3df2N1 LYS 99 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 3df2N1 LYS 99 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 3df2N1 CYS 100 H -0.08 0.02 0.17 -0.55 8.50 8.06 3df2N1 CYS 100 HA -0.08 0.04 0.42 -0.75 4.58 4.21 3df2N1 CYS 100 HB2 0.01 0.02 0.05 -0.04 2.97 3.01 3df2N1 CYS 100 HB3 0.07 0.17 -0.11 -0.04 2.97 3.06 3df2N1 GLY 101 H -0.10 0.22 0.02 -0.55 8.43 8.03 3df2N1 GLY 101 HA2 -0.10 -0.23 0.55 -0.51 4.01 3.72 3df2N1 GLY 101 HA3 -0.35 0.04 0.38 -0.51 4.01 3.58 3df2N1 PHE 102 H 0.17 -0.07 0.17 -0.55 8.34 8.06 3df2N1 PHE 102 HA -0.00 -0.02 0.19 -0.75 4.62 4.03 3df2N1 PHE 102 HB2 0.00 0.28 0.37 -0.04 3.15 3.76 3df2N1 PHE 102 HB3 0.00 0.02 0.10 -0.04 3.06 3.14 3df2N1 PHE 102 HD2 0.00 0.03 -0.00 -0.04 7.28 7.27 3df2N1 PHE 102 HE2 0.00 -0.02 0.01 -0.04 7.38 7.33 3df2N1 PHE 102 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.24 3df2N1 ARG 103 H 0.12 0.21 0.09 -0.55 8.46 8.33 3df2N1 ARG 103 HA 0.04 0.13 0.60 -0.75 4.34 4.36 3df2N1 ARG 103 HB2 0.03 0.03 0.06 -0.04 1.90 1.97 3df2N1 ARG 103 HB3 0.03 0.02 0.13 -0.04 1.80 1.94 3df2N1 ARG 103 HG2 0.01 -0.33 0.19 -0.04 1.67 1.50 3df2N1 ARG 103 HG3 0.01 0.13 0.14 -0.04 1.67 1.91 3df2N1 ARG 103 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 3df2N1 ARG 103 HD3 -0.00 0.04 -0.04 -0.04 3.22 3.18 3df2N1 ALA 104 H 0.02 -0.01 0.17 -0.55 8.40 8.03 3df2N1 ALA 104 HA 0.01 0.32 0.98 -0.75 4.34 4.90 3df2N1 ALA 104 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 3df2N1 GLY 105 H 0.01 0.08 0.17 -0.55 8.43 8.14 3df2N1 GLY 105 HA2 0.00 0.10 0.37 -0.51 4.01 3.98 3df2N1 GLY 105 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 3df2N1 ASP 106 H 0.01 0.12 -1.00 -0.55 8.40 6.98 3df2N1 ASP 106 HA -0.00 0.14 0.41 -0.75 4.63 4.42 3df2N1 ASP 106 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 3df2N1 ASP 106 HB3 0.01 0.25 -0.07 -0.04 2.70 2.85 3df2N1 ASN 107 H -0.01 0.20 0.07 -0.55 8.53 8.25 3df2N1 ASN 107 HA -0.02 0.20 0.39 -0.75 4.76 4.57 3df2N1 ASN 107 HB2 -0.05 0.02 0.13 -0.04 2.88 2.93 3df2N1 ASN 107 HB3 -0.01 -0.01 0.08 -0.04 2.79 2.81 3df2N1 ASN 107 HD21 -0.22 0.02 0.05 -0.04 7.03 6.84 3df2N1 ASN 107 HD22 -0.07 -0.01 0.05 -0.04 7.74 7.67 3df2N1 ALA 108 H 0.04 0.03 -1.29 -0.55 8.40 6.62 3df2N1 ALA 108 HA 0.06 0.13 0.37 -0.75 4.34 4.15 3df2N1 ALA 108 HB3 0.03 0.00 -0.03 -0.04 1.41 1.37 3df2N1 PRO 109 HA 0.06 -0.67 0.87 -0.51 4.44 4.19 3df2N1 PRO 109 HB2 -0.03 0.06 0.20 -0.04 2.28 2.47 3df2N1 PRO 109 HB3 0.07 0.13 0.22 -0.04 2.02 2.40 3df2N1 PRO 109 HG2 0.02 -0.10 0.30 -0.04 2.03 2.21 3df2N1 PRO 109 HG3 0.05 0.09 0.18 -0.04 2.03 2.30 3df2N1 PRO 109 HD2 0.05 0.03 0.26 -0.04 3.68 3.98 3df2N1 PRO 109 HD3 0.10 0.33 0.30 -0.04 3.65 4.34 3df2N1 MET 110 H -0.02 0.11 0.12 -0.55 8.47 8.13 3df2N1 MET 110 HA -0.04 0.06 0.59 -0.75 4.52 4.38 3df2N1 MET 110 HB2 -0.06 0.08 -0.08 -0.04 2.15 2.04 3df2N1 MET 110 HB3 -0.11 0.06 -0.00 -0.04 2.03 1.94 3df2N1 MET 110 HG2 0.00 0.03 -0.26 -0.04 2.63 2.37 3df2N1 MET 110 HG3 -0.04 0.08 -0.14 -0.04 2.56 2.41 3df2N1 MET 110 HE3 0.01 0.10 -0.58 -0.04 2.10 1.60 3df2N1 ALA 111 H -0.11 0.38 0.11 -0.55 8.40 8.23 3df2N1 ALA 111 HA -0.01 -0.04 0.68 -0.75 4.34 4.21 3df2N1 ALA 111 HB3 -0.02 -0.02 -0.10 -0.04 1.41 1.23 3df2N1 TYR 112 H 0.05 0.14 0.13 -0.55 8.29 8.06 3df2N1 TYR 112 HA -0.01 0.27 0.72 -0.75 4.56 4.78 3df2N1 TYR 112 HB2 -0.02 0.24 -0.20 -0.04 3.06 3.04 3df2N1 TYR 112 HB3 -0.01 -0.13 0.18 -0.04 2.98 2.98 3df2N1 TYR 112 HD2 -0.01 0.03 -0.11 -0.04 7.15 7.02 3df2N1 TYR 112 HE2 -0.00 -0.04 -0.09 -0.04 6.85 6.68 3df2N1 ILE 113 H 0.03 -0.02 0.24 -0.55 8.25 7.95 3df2N1 ILE 113 HA 0.03 0.23 0.64 -0.75 4.18 4.34 3df2N1 ILE 113 HB -0.00 -0.10 0.13 -0.04 1.89 1.88 3df2N1 ILE 113 HG12 -0.02 -0.04 -0.06 -0.04 1.49 1.34 3df2N1 ILE 113 HG13 0.01 -0.02 0.06 -0.04 1.21 1.22 3df2N1 ILE 113 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 3df2N1 ILE 113 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.78 3df2N1 GLU 114 H 0.03 0.19 0.41 -0.55 8.60 8.68 3df2N1 GLU 114 HA 0.07 0.52 0.87 -0.75 4.29 5.00 3df2N1 GLU 114 HB2 0.06 0.14 -0.01 -0.04 2.09 2.23 3df2N1 GLU 114 HB3 0.03 -0.07 -0.09 -0.04 1.99 1.83 3df2N1 GLU 114 HG2 0.06 0.00 -0.67 -0.04 2.34 1.69 3df2N1 GLU 114 HG3 0.04 0.04 -0.08 -0.04 2.34 2.30 3df2N1 LEU 115 H 0.09 0.65 0.32 -0.55 8.37 8.88 3df2N1 LEU 115 HA 0.08 0.29 0.75 -0.75 4.35 4.72 3df2N1 LEU 115 HB2 0.16 -0.05 0.25 -0.04 1.64 1.96 3df2N1 LEU 115 HB3 0.42 0.08 0.07 -0.04 1.64 2.16 3df2N1 LEU 115 HG 0.10 -0.02 0.09 -0.04 1.64 1.77 3df2N1 LEU 115 HD13 0.15 0.00 -0.03 -0.04 0.93 1.01 3df2N1 LEU 115 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.86 3df2N1 VAL 116 H 0.04 0.24 0.09 -0.55 8.24 8.06 3df2N1 VAL 116 HA 0.07 -0.11 0.22 -0.75 4.13 3.55 3df2N1 VAL 116 HB 0.02 -0.02 -0.14 -0.04 2.12 1.94 3df2N1 VAL 116 HG13 0.01 0.08 -0.10 -0.04 0.97 0.92 3df2N1 VAL 116 HG23 0.06 -0.01 -0.07 -0.04 0.95 0.89 3df2N1 ASP 117 H 0.08 -0.21 0.32 -0.55 8.40 8.05 3df2N1 ASP 117 HA 0.06 -0.03 0.30 -0.75 4.63 4.21 3df2N1 ASP 117 HB2 0.02 -0.05 0.16 -0.04 2.71 2.80 3df2N1 ASP 117 HB3 0.20 0.42 0.60 -0.04 2.70 3.87 3df2N1 ARG 118 H 0.07 0.12 0.21 -0.55 8.46 8.31 3df2N1 ARG 118 HA 0.03 0.12 0.34 -0.75 4.34 4.07 3df2N1 ARG 118 HB2 0.06 0.03 0.12 -0.04 1.90 2.08 3df2N1 ARG 118 HB3 0.04 -0.10 0.03 -0.04 1.80 1.72 3df2N1 ARG 118 HG2 0.02 0.03 0.06 -0.04 1.67 1.74 3df2N1 ARG 118 HG3 0.05 0.09 0.01 -0.04 1.67 1.77 3df2N1 ARG 118 HD2 0.01 -0.07 -0.24 -0.04 3.22 2.88 3df2N1 ARG 118 HD3 0.02 0.04 -0.07 -0.04 3.22 3.17 3df2N1 SER 119 H 0.02 -0.07 -0.43 -0.55 8.46 7.43 3df2N1 SER 119 HA -0.00 -0.02 0.32 -0.75 4.49 4.03 3df2N1 SER 119 HB2 0.01 0.03 0.06 -0.04 3.95 4.00 3df2N1 SER 119 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.88 3df2N1 GLU 120 H -0.00 0.10 0.20 -0.55 8.60 8.36 3df2N1 GLU 120 HA -0.00 -0.01 0.23 -0.75 4.29 3.75 3df2N1 GLU 120 HB2 -0.00 -0.10 -0.32 -0.04 2.09 1.62 3df2N1 GLU 120 HB3 -0.01 0.17 0.17 -0.04 1.99 2.28 3df2N1 GLU 120 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 3df2N1 GLU 120 HG3 -0.01 0.01 0.05 -0.04 2.34 2.36