============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 11 0.900 157.494 54.694 -77.029 -99.200 -91.000 HIS 13 0.900 160.083 56.004 -67.441 -99.200 -91.000 TYR 22 0.840 162.955 35.087 -71.060 -99.200 -91.000 PHE 62 1.000 172.428 38.492 -62.407 -99.200 -91.000 TYR 85 0.840 159.332 17.807 -46.268 -99.200 -91.000 HIS 90 0.900 160.658 21.623 -55.161 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df1M1 ALA 1 HA 0.00 -0.08 0.14 -0.75 4.34 3.65 3df1M1 ALA 1 HB3 0.00 -0.02 -0.02 -0.04 1.41 1.33 3df1M1 ARG 2 H -0.00 0.06 0.04 -0.55 8.46 8.00 3df1M1 ARG 2 HA -0.01 0.20 0.18 -0.75 4.34 3.96 3df1M1 ARG 2 HB2 -0.01 0.02 0.02 -0.04 1.90 1.89 3df1M1 ARG 2 HB3 -0.02 -0.16 -0.03 -0.04 1.80 1.55 3df1M1 ARG 2 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 3df1M1 ARG 2 HG3 -0.01 0.07 -0.01 -0.04 1.67 1.68 3df1M1 ARG 2 HD2 -0.00 0.03 0.01 -0.04 3.22 3.22 3df1M1 ARG 2 HD3 -0.00 -0.07 0.09 -0.04 3.22 3.20 3df1M1 ILE 3 H -0.01 0.02 -0.24 -0.55 8.25 7.47 3df1M1 ILE 3 HA -0.01 -0.02 0.30 -0.75 4.18 3.70 3df1M1 ILE 3 HB -0.01 0.04 0.17 -0.04 1.89 2.04 3df1M1 ILE 3 HG12 -0.00 -0.08 -0.11 -0.04 1.49 1.26 3df1M1 ILE 3 HG13 -0.00 -0.03 -0.66 -0.04 1.21 0.47 3df1M1 ILE 3 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.76 3df1M1 ILE 3 HD13 0.01 0.04 -0.12 -0.04 0.88 0.76 3df1M1 ALA 4 H -0.04 0.31 0.33 -0.55 8.40 8.47 3df1M1 ALA 4 HA -0.04 0.15 0.66 -0.75 4.34 4.35 3df1M1 ALA 4 HB3 -0.07 -0.02 0.12 -0.04 1.41 1.40 3df1M1 GLY 5 H -0.05 0.61 -0.53 -0.55 8.43 7.92 3df1M1 GLY 5 HA2 -0.04 -0.10 0.24 -0.51 4.01 3.60 3df1M1 GLY 5 HA3 -0.07 0.15 0.74 -0.51 4.01 4.32 3df1M1 ILE 6 H -0.02 0.09 0.06 -0.55 8.25 7.82 3df1M1 ILE 6 HA -0.00 -0.01 0.38 -0.75 4.18 3.79 3df1M1 ILE 6 HB -0.06 0.21 0.21 -0.04 1.89 2.21 3df1M1 ILE 6 HG12 0.01 -0.00 0.01 -0.04 1.49 1.47 3df1M1 ILE 6 HG13 -0.02 -0.08 -0.24 -0.04 1.21 0.83 3df1M1 ILE 6 HG23 0.07 -0.00 -0.10 -0.04 0.93 0.86 3df1M1 ILE 6 HD13 0.05 0.00 -0.02 -0.04 0.88 0.86 3df1M1 ASN 7 H -0.06 0.51 0.25 -0.55 8.53 8.68 3df1M1 ASN 7 HA 0.04 -0.06 0.38 -0.75 4.76 4.36 3df1M1 ASN 7 HB2 -0.03 -0.02 0.10 -0.04 2.88 2.89 3df1M1 ASN 7 HB3 0.03 0.02 -0.03 -0.04 2.79 2.78 3df1M1 ASN 7 HD21 0.02 -0.09 0.13 -0.04 7.03 7.05 3df1M1 ASN 7 HD22 -0.01 -0.08 -0.00 -0.04 7.74 7.61 3df1M1 ILE 8 H 0.03 0.03 0.08 -0.55 8.25 7.84 3df1M1 ILE 8 HA 0.01 0.53 0.82 -0.75 4.18 4.79 3df1M1 ILE 8 HB 0.02 -0.02 0.08 -0.04 1.89 1.92 3df1M1 ILE 8 HG12 0.02 0.05 0.08 -0.04 1.49 1.60 3df1M1 ILE 8 HG13 0.02 -0.06 0.08 -0.04 1.21 1.22 3df1M1 ILE 8 HG23 0.01 0.06 -0.30 -0.04 0.93 0.66 3df1M1 ILE 8 HD13 0.02 -0.02 0.02 -0.04 0.88 0.85 3df1M1 PRO 9 HA 0.04 -0.01 0.48 -0.51 4.44 4.44 3df1M1 PRO 9 HB2 0.04 -0.12 0.00 -0.04 2.28 2.16 3df1M1 PRO 9 HB3 0.04 0.08 0.10 -0.04 2.02 2.20 3df1M1 PRO 9 HG2 0.02 -0.01 -0.01 -0.04 2.03 1.99 3df1M1 PRO 9 HG3 0.02 0.04 -0.11 -0.04 2.03 1.94 3df1M1 PRO 9 HD2 0.01 0.41 -0.29 -0.04 3.68 3.77 3df1M1 PRO 9 HD3 0.02 -0.05 -0.31 -0.04 3.65 3.28 3df1M1 ASP 10 H 0.05 0.25 0.36 -0.55 8.40 8.52 3df1M1 ASP 10 HA 0.05 0.12 0.81 -0.75 4.63 4.86 3df1M1 ASP 10 HB2 0.06 -0.00 -0.02 -0.04 2.71 2.71 3df1M1 ASP 10 HB3 0.05 -0.12 -0.02 -0.04 2.70 2.57 3df1M1 HIS 11 H 0.06 0.03 0.04 -0.55 8.41 7.99 3df1M1 HIS 11 HA 0.02 -0.09 0.40 -0.75 4.63 4.21 3df1M1 HIS 11 HB2 0.01 -0.02 -0.24 -0.04 3.26 2.98 3df1M1 HIS 11 HB3 0.02 0.17 0.27 -0.04 3.20 3.61 3df1M1 HIS 11 HD2 0.01 0.02 -0.01 -0.04 6.97 6.94 3df1M1 HIS 11 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 3df1M1 LYS 12 H 0.14 0.61 -0.30 -0.55 8.42 8.31 3df1M1 LYS 12 HA 0.14 0.01 0.36 -0.75 4.32 4.08 3df1M1 LYS 12 HB2 0.07 0.07 0.00 -0.04 1.87 1.97 3df1M1 LYS 12 HB3 0.07 0.04 -0.10 -0.04 1.79 1.75 3df1M1 LYS 12 HG2 0.03 0.01 0.04 -0.04 1.46 1.50 3df1M1 LYS 12 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 3df1M1 LYS 12 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 3df1M1 LYS 12 HD3 -0.00 -0.02 0.09 -0.04 1.68 1.70 3df1M1 LYS 12 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.87 3df1M1 LYS 12 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 3df1M1 HIS 13 H 0.13 0.02 0.07 -0.55 8.41 8.08 3df1M1 HIS 13 HA 0.01 0.22 0.20 -0.75 4.63 4.31 3df1M1 HIS 13 HB2 0.02 -0.10 0.06 -0.04 3.26 3.20 3df1M1 HIS 13 HB3 0.01 0.03 0.04 -0.04 3.20 3.23 3df1M1 HIS 13 HD2 0.02 0.06 0.01 -0.04 6.97 7.02 3df1M1 HIS 13 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71 3df1M1 ALA 14 H -0.02 0.34 -0.01 -0.55 8.40 8.17 3df1M1 ALA 14 HA 0.02 0.05 0.35 -0.75 4.34 4.00 3df1M1 ALA 14 HB3 -0.02 -0.05 0.03 -0.04 1.41 1.32 3df1M1 VAL 15 H 0.02 0.16 0.11 -0.55 8.24 7.97 3df1M1 VAL 15 HA 0.01 0.18 0.23 -0.75 4.13 3.81 3df1M1 VAL 15 HB 0.05 -0.16 0.09 -0.04 2.12 2.05 3df1M1 VAL 15 HG13 0.01 0.02 -0.27 -0.04 0.97 0.70 3df1M1 VAL 15 HG23 0.01 0.05 0.14 -0.04 0.95 1.11 3df1M1 ILE 16 H 0.07 0.09 -0.16 -0.55 8.25 7.70 3df1M1 ILE 16 HA 0.04 -0.01 0.19 -0.75 4.18 3.64 3df1M1 ILE 16 HB 0.05 -0.04 0.03 -0.04 1.89 1.88 3df1M1 ILE 16 HG12 0.02 0.00 0.01 -0.04 1.49 1.49 3df1M1 ILE 16 HG13 0.01 -0.02 -0.03 -0.04 1.21 1.13 3df1M1 ILE 16 HG23 0.08 0.01 -0.21 -0.04 0.93 0.76 3df1M1 ILE 16 HD13 0.02 0.02 -0.26 -0.04 0.88 0.62 3df1M1 ALA 17 H 0.06 0.26 -0.96 -0.55 8.40 7.21 3df1M1 ALA 17 HA 0.04 -0.06 0.32 -0.75 4.34 3.89 3df1M1 ALA 17 HB3 0.04 0.13 0.00 -0.04 1.41 1.55 3df1M1 LEU 18 H 0.03 0.51 0.11 -0.55 8.37 8.47 3df1M1 LEU 18 HA 0.02 0.05 0.40 -0.75 4.35 4.07 3df1M1 LEU 18 HB2 0.01 0.06 0.12 -0.04 1.64 1.79 3df1M1 LEU 18 HB3 0.02 -0.08 -0.06 -0.04 1.64 1.48 3df1M1 LEU 18 HG 0.01 -0.00 -0.01 -0.04 1.64 1.59 3df1M1 LEU 18 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 3df1M1 LEU 18 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.77 3df1M1 THR 19 H 0.03 0.48 -0.32 -0.55 8.28 7.92 3df1M1 THR 19 HA 0.04 -0.07 -0.05 -0.75 4.39 3.56 3df1M1 THR 19 HB 0.03 -0.12 0.02 -0.04 4.32 4.21 3df1M1 THR 19 HG23 0.02 0.10 -0.48 -0.04 1.22 0.82 3df1M1 SER 20 H 0.04 0.39 -0.99 -0.55 8.46 7.36 3df1M1 SER 20 HA 0.06 -0.02 0.41 -0.75 4.49 4.19 3df1M1 SER 20 HB2 0.05 0.09 0.09 -0.04 3.95 4.14 3df1M1 SER 20 HB3 0.06 -0.16 0.10 -0.04 3.93 3.89 3df1M1 ILE 21 H 0.06 0.83 -0.11 -0.55 8.25 8.49 3df1M1 ILE 21 HA 0.06 -0.00 0.48 -0.75 4.18 3.96 3df1M1 ILE 21 HB 0.07 -0.00 0.07 -0.04 1.89 1.98 3df1M1 ILE 21 HG12 -0.01 -0.05 0.09 -0.04 1.49 1.48 3df1M1 ILE 21 HG13 0.03 0.24 0.18 -0.04 1.21 1.62 3df1M1 ILE 21 HG23 0.04 -0.12 0.00 -0.04 0.93 0.80 3df1M1 ILE 21 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 3df1M1 TYR 22 H 0.13 0.08 0.26 -0.55 8.29 8.20 3df1M1 TYR 22 HA 0.02 0.19 0.41 -0.75 4.56 4.43 3df1M1 TYR 22 HB2 0.01 -0.34 0.27 -0.04 3.06 2.96 3df1M1 TYR 22 HB3 0.00 0.06 0.22 -0.04 2.98 3.22 3df1M1 TYR 22 HD2 0.01 0.05 0.01 -0.04 7.15 7.18 3df1M1 TYR 22 HE2 0.00 0.02 0.03 -0.04 6.85 6.86 3df1M1 GLY 23 H 0.14 -0.02 -0.64 -0.55 8.43 7.37 3df1M1 GLY 23 HA2 0.11 0.20 0.81 -0.51 4.01 4.62 3df1M1 GLY 23 HA3 0.12 0.03 0.33 -0.51 4.01 3.97 3df1M1 VAL 24 H 0.11 0.59 0.02 -0.55 8.24 8.42 3df1M1 VAL 24 HA 0.11 0.09 0.85 -0.75 4.13 4.42 3df1M1 VAL 24 HB 0.02 -0.15 -0.09 -0.04 2.12 1.85 3df1M1 VAL 24 HG13 0.12 -0.00 -0.31 -0.04 0.97 0.74 3df1M1 VAL 24 HG23 0.06 -0.05 -0.21 -0.04 0.95 0.70 3df1M1 GLY 25 H 0.02 -0.08 0.18 -0.55 8.43 8.00 3df1M1 GLY 25 HA2 0.03 0.42 0.92 -0.51 4.01 4.87 3df1M1 GLY 25 HA3 0.03 0.04 0.37 -0.51 4.01 3.94 3df1M1 LYS 26 H 0.02 0.27 0.12 -0.55 8.42 8.27 3df1M1 LYS 26 HA 0.01 0.07 0.26 -0.75 4.32 3.91 3df1M1 LYS 26 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 3df1M1 LYS 26 HB3 0.01 0.04 0.10 -0.04 1.79 1.90 3df1M1 LYS 26 HG2 0.02 0.00 0.08 -0.04 1.46 1.52 3df1M1 LYS 26 HG3 0.01 0.06 0.04 -0.04 1.46 1.52 3df1M1 LYS 26 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 3df1M1 LYS 26 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 3df1M1 LYS 26 HE2 0.02 0.03 0.00 -0.04 2.99 2.99 3df1M1 LYS 26 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 3df1M1 THR 27 H -0.00 -0.10 -0.80 -0.55 8.28 6.83 3df1M1 THR 27 HA -0.02 0.25 0.87 -0.75 4.39 4.75 3df1M1 THR 27 HB -0.02 -0.08 0.11 -0.04 4.32 4.29 3df1M1 THR 27 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.09 3df1M1 ARG 28 H -0.04 0.02 0.12 -0.55 8.46 8.00 3df1M1 ARG 28 HA -0.15 0.12 0.43 -0.75 4.34 3.99 3df1M1 ARG 28 HB2 -0.09 -0.09 0.24 -0.04 1.90 1.91 3df1M1 ARG 28 HB3 -0.08 0.04 0.06 -0.04 1.80 1.77 3df1M1 ARG 28 HG2 -0.50 -0.02 0.10 -0.04 1.67 1.21 3df1M1 ARG 28 HG3 -0.72 0.12 0.09 -0.04 1.67 1.12 3df1M1 ARG 28 HD2 -0.21 0.06 -0.07 -0.04 3.22 2.95 3df1M1 ARG 28 HD3 -0.22 -0.09 -0.02 -0.04 3.22 2.85 3df1M1 SER 29 H -0.02 0.44 -0.21 -0.55 8.46 8.12 3df1M1 SER 29 HA -0.02 0.15 0.49 -0.75 4.49 4.36 3df1M1 SER 29 HB2 0.01 -0.00 -0.21 -0.04 3.95 3.71 3df1M1 SER 29 HB3 0.01 0.18 -0.14 -0.04 3.93 3.94 3df1M1 LYS 30 H -0.02 0.24 -0.57 -0.55 8.42 7.52 3df1M1 LYS 30 HA -0.01 0.05 0.59 -0.75 4.32 4.20 3df1M1 LYS 30 HB2 -0.00 0.22 0.12 -0.04 1.87 2.16 3df1M1 LYS 30 HB3 -0.02 0.08 0.15 -0.04 1.79 1.97 3df1M1 LYS 30 HG2 -0.01 -0.01 -0.06 -0.04 1.46 1.34 3df1M1 LYS 30 HG3 -0.01 -0.10 0.10 -0.04 1.46 1.42 3df1M1 LYS 30 HD2 -0.00 -0.07 0.04 -0.04 1.69 1.62 3df1M1 LYS 30 HD3 0.00 0.06 0.09 -0.04 1.68 1.79 3df1M1 LYS 30 HE2 -0.01 0.06 0.08 -0.04 2.99 3.09 3df1M1 LYS 30 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.92 3df1M1 ALA 31 H -0.04 0.34 -0.10 -0.55 8.40 8.05 3df1M1 ALA 31 HA -0.03 0.10 0.64 -0.75 4.34 4.30 3df1M1 ALA 31 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 3df1M1 ILE 32 H -0.05 0.32 -0.11 -0.55 8.25 7.86 3df1M1 ILE 32 HA -0.04 0.07 0.28 -0.75 4.18 3.75 3df1M1 ILE 32 HB -0.06 0.11 0.08 -0.04 1.89 1.99 3df1M1 ILE 32 HG12 -0.02 -0.02 -0.30 -0.04 1.49 1.10 3df1M1 ILE 32 HG13 -0.02 0.01 -0.07 -0.04 1.21 1.09 3df1M1 ILE 32 HG23 -0.03 -0.04 -0.06 -0.04 0.93 0.77 3df1M1 ILE 32 HD13 -0.01 0.02 -0.18 -0.04 0.88 0.66 3df1M1 LEU 33 H -0.02 0.18 -0.61 -0.55 8.37 7.37 3df1M1 LEU 33 HA -0.01 0.06 0.28 -0.75 4.35 3.92 3df1M1 LEU 33 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.61 3df1M1 LEU 33 HB3 -0.02 0.19 -0.15 -0.04 1.64 1.62 3df1M1 LEU 33 HG -0.01 0.34 0.05 -0.04 1.64 1.97 3df1M1 LEU 33 HD13 -0.01 0.06 0.00 -0.04 0.93 0.94 3df1M1 LEU 33 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.68 3df1M1 ALA 34 H -0.02 0.24 -0.02 -0.55 8.40 8.06 3df1M1 ALA 34 HA -0.02 -0.04 0.46 -0.75 4.34 3.99 3df1M1 ALA 34 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 3df1M1 ALA 35 H -0.02 0.45 -0.51 -0.55 8.40 7.78 3df1M1 ALA 35 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 3df1M1 ALA 35 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 3df1M1 ALA 36 H -0.01 0.50 -0.46 -0.55 8.40 7.88 3df1M1 ALA 36 HA -0.01 0.12 0.85 -0.75 4.34 4.54 3df1M1 ALA 36 HB3 -0.01 -0.02 0.00 -0.04 1.41 1.34 3df1M1 GLY 37 H -0.01 0.25 -0.16 -0.55 8.43 7.96 3df1M1 GLY 37 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.78 3df1M1 GLY 37 HA3 -0.01 0.05 0.57 -0.51 4.01 4.10 3df1M1 ILE 38 H -0.02 0.39 -0.21 -0.55 8.25 7.87 3df1M1 ILE 38 HA -0.02 0.11 0.86 -0.75 4.18 4.37 3df1M1 ILE 38 HB -0.02 -0.16 -0.04 -0.04 1.89 1.64 3df1M1 ILE 38 HG12 -0.01 0.07 -0.46 -0.04 1.49 1.05 3df1M1 ILE 38 HG13 -0.01 -0.01 -0.14 -0.04 1.21 1.01 3df1M1 ILE 38 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.80 3df1M1 ILE 38 HD13 -0.01 0.11 -0.24 -0.04 0.88 0.70 3df1M1 ALA 39 H -0.03 0.09 0.04 -0.55 8.40 7.95 3df1M1 ALA 39 HA -0.03 0.19 0.55 -0.75 4.34 4.29 3df1M1 ALA 39 HB3 -0.05 -0.05 0.14 -0.04 1.41 1.41 3df1M1 GLU 40 H -0.07 0.06 0.23 -0.55 8.60 8.27 3df1M1 GLU 40 HA -0.05 0.15 0.88 -0.75 4.29 4.52 3df1M1 GLU 40 HB2 -0.07 0.01 0.12 -0.04 2.09 2.11 3df1M1 GLU 40 HB3 -0.02 0.00 0.11 -0.04 1.99 2.04 3df1M1 GLU 40 HG2 -0.03 -0.08 0.05 -0.04 2.34 2.23 3df1M1 GLU 40 HG3 -0.02 0.06 0.06 -0.04 2.34 2.40 3df1M1 ASP 41 H -0.16 0.01 0.19 -0.55 8.40 7.88 3df1M1 ASP 41 HA -1.17 0.13 0.56 -0.75 4.63 3.40 3df1M1 ASP 41 HB2 -0.17 -0.05 0.16 -0.04 2.71 2.62 3df1M1 ASP 41 HB3 -0.16 0.05 -0.03 -0.04 2.70 2.51 3df1M1 VAL 42 H -0.13 -0.12 -0.21 -0.55 8.24 7.24 3df1M1 VAL 42 HA -0.07 0.06 0.33 -0.75 4.13 3.69 3df1M1 VAL 42 HB -0.04 0.12 -0.08 -0.04 2.12 2.08 3df1M1 VAL 42 HG13 -0.05 -0.01 0.03 -0.04 0.97 0.90 3df1M1 VAL 42 HG23 -0.05 -0.07 -0.24 -0.04 0.95 0.55 3df1M1 LYS 43 H -0.04 0.07 0.16 -0.55 8.42 8.05 3df1M1 LYS 43 HA 0.01 0.48 0.57 -0.75 4.32 4.63 3df1M1 LYS 43 HB2 -0.09 -0.20 0.15 -0.04 1.87 1.69 3df1M1 LYS 43 HB3 -0.08 0.03 0.13 -0.04 1.79 1.84 3df1M1 LYS 43 HG2 -0.13 0.05 0.08 -0.04 1.46 1.43 3df1M1 LYS 43 HG3 0.03 0.13 -0.10 -0.04 1.46 1.48 3df1M1 LYS 43 HD2 -0.04 -0.21 0.16 -0.04 1.69 1.55 3df1M1 LYS 43 HD3 -0.08 -0.04 0.07 -0.04 1.68 1.60 3df1M1 LYS 43 HE2 0.02 0.15 -0.00 -0.04 2.99 3.12 3df1M1 LYS 43 HE3 -0.02 -0.06 -0.00 -0.04 2.99 2.87 3df1M1 ILE 44 H 0.02 0.42 -0.00 -0.55 8.25 8.14 3df1M1 ILE 44 HA -0.00 0.05 0.27 -0.75 4.18 3.74 3df1M1 ILE 44 HB 0.02 -0.11 0.09 -0.04 1.89 1.85 3df1M1 ILE 44 HG12 0.02 0.22 0.06 -0.04 1.49 1.75 3df1M1 ILE 44 HG13 0.02 -0.09 -0.02 -0.04 1.21 1.08 3df1M1 ILE 44 HG23 0.01 0.04 0.06 -0.04 0.93 1.00 3df1M1 ILE 44 HD13 0.05 -0.05 -0.24 -0.04 0.88 0.60 3df1M1 SER 45 H -0.03 -0.09 -0.83 -0.55 8.46 6.96 3df1M1 SER 45 HA -0.01 0.13 0.35 -0.75 4.49 4.21 3df1M1 SER 45 HB2 -0.10 -0.04 0.06 -0.04 3.95 3.83 3df1M1 SER 45 HB3 -0.06 0.06 0.00 -0.04 3.93 3.89 3df1M1 GLU 46 H -0.04 0.19 -0.04 -0.55 8.60 8.16 3df1M1 GLU 46 HA -0.02 0.10 0.43 -0.75 4.29 4.04 3df1M1 GLU 46 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 3df1M1 GLU 46 HB3 -0.03 -0.04 0.10 -0.04 1.99 1.97 3df1M1 GLU 46 HG2 -0.03 -0.08 0.02 -0.04 2.34 2.21 3df1M1 GLU 46 HG3 -0.03 0.15 -0.02 -0.04 2.34 2.40 3df1M1 LEU 47 H -0.02 0.13 -0.59 -0.55 8.37 7.35 3df1M1 LEU 47 HA -0.01 -0.10 0.27 -0.75 4.35 3.76 3df1M1 LEU 47 HB2 -0.01 0.44 0.12 -0.04 1.64 2.16 3df1M1 LEU 47 HB3 -0.01 -0.03 -0.08 -0.04 1.64 1.48 3df1M1 LEU 47 HG -0.01 0.01 -0.06 -0.04 1.64 1.54 3df1M1 LEU 47 HD13 -0.01 0.01 -0.33 -0.04 0.93 0.55 3df1M1 LEU 47 HD23 -0.02 -0.01 -0.19 -0.04 0.89 0.63 3df1M1 SER 48 H -0.01 0.06 0.31 -0.55 8.46 8.27 3df1M1 SER 48 HA -0.01 0.16 0.42 -0.75 4.49 4.31 3df1M1 SER 48 HB2 -0.01 -0.11 0.12 -0.04 3.95 3.91 3df1M1 SER 48 HB3 -0.01 -0.09 0.18 -0.04 3.93 3.97 3df1M1 GLU 49 H -0.00 0.17 0.17 -0.55 8.60 8.39 3df1M1 GLU 49 HA -0.00 0.13 0.37 -0.75 4.29 4.04 3df1M1 GLU 49 HB2 -0.00 0.05 0.19 -0.04 2.09 2.29 3df1M1 GLU 49 HB3 -0.00 -0.10 0.17 -0.04 1.99 2.02 3df1M1 GLU 49 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 3df1M1 GLU 49 HG3 -0.00 0.00 -0.11 -0.04 2.34 2.19 3df1M1 GLY 50 H -0.00 0.10 -0.07 -0.55 8.43 7.92 3df1M1 GLY 50 HA2 -0.00 0.06 0.37 -0.51 4.01 3.94 3df1M1 GLY 50 HA3 -0.00 0.07 0.28 -0.51 4.01 3.85 3df1M1 GLN 51 H -0.01 0.01 -0.40 -0.55 8.47 7.53 3df1M1 GLN 51 HA -0.01 0.14 0.41 -0.75 4.36 4.16 3df1M1 GLN 51 HB2 -0.01 0.01 0.06 -0.04 2.15 2.17 3df1M1 GLN 51 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.96 3df1M1 GLN 51 HG2 -0.01 0.14 0.04 -0.04 2.40 2.53 3df1M1 GLN 51 HG3 -0.01 -0.10 0.04 -0.04 2.39 2.28 3df1M1 GLN 51 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 3df1M1 GLN 51 HE22 -0.01 0.14 0.04 -0.04 7.69 7.82 3df1M1 ILE 52 H -0.00 0.77 -0.19 -0.55 8.25 8.27 3df1M1 ILE 52 HA -0.00 0.06 0.58 -0.75 4.18 4.06 3df1M1 ILE 52 HB -0.00 0.13 0.00 -0.04 1.89 1.98 3df1M1 ILE 52 HG12 0.00 0.02 -0.05 -0.04 1.49 1.42 3df1M1 ILE 52 HG13 -0.00 -0.12 -0.18 -0.04 1.21 0.87 3df1M1 ILE 52 HG23 -0.00 0.07 -0.07 -0.04 0.93 0.88 3df1M1 ILE 52 HD13 0.00 0.00 0.03 -0.04 0.88 0.88 3df1M1 ASP 53 H -0.00 0.74 -0.02 -0.55 8.40 8.56 3df1M1 ASP 53 HA -0.00 -0.01 0.39 -0.75 4.63 4.25 3df1M1 ASP 53 HB2 -0.00 0.07 0.16 -0.04 2.71 2.90 3df1M1 ASP 53 HB3 -0.00 -0.04 -0.04 -0.04 2.70 2.57 3df1M1 THR 54 H -0.00 0.50 -0.21 -0.55 8.28 8.02 3df1M1 THR 54 HA -0.00 -0.02 0.37 -0.75 4.39 3.98 3df1M1 THR 54 HB -0.01 -0.03 0.09 -0.04 4.32 4.34 3df1M1 THR 54 HG23 -0.01 0.13 0.13 -0.04 1.22 1.43 3df1M1 LEU 55 H -0.00 0.25 -0.59 -0.55 8.37 7.47 3df1M1 LEU 55 HA -0.00 0.05 0.34 -0.75 4.35 3.98 3df1M1 LEU 55 HB2 -0.00 0.01 0.14 -0.04 1.64 1.75 3df1M1 LEU 55 HB3 -0.00 -0.05 -0.00 -0.04 1.64 1.54 3df1M1 LEU 55 HG -0.00 0.02 0.23 -0.04 1.64 1.85 3df1M1 LEU 55 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.87 3df1M1 LEU 55 HD23 -0.01 -0.04 -0.08 -0.04 0.89 0.72 3df1M1 ARG 56 H -0.00 0.49 0.06 -0.55 8.46 8.45 3df1M1 ARG 56 HA -0.00 -0.03 0.23 -0.75 4.34 3.78 3df1M1 ARG 56 HB2 -0.00 -0.11 0.12 -0.04 1.90 1.87 3df1M1 ARG 56 HB3 -0.00 0.06 0.10 -0.04 1.80 1.91 3df1M1 ARG 56 HG2 -0.00 -0.00 -0.14 -0.04 1.67 1.48 3df1M1 ARG 56 HG3 -0.01 0.49 0.15 -0.04 1.67 2.26 3df1M1 ARG 56 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 3df1M1 ARG 56 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3df1M1 ASP 57 H 0.00 0.32 -0.80 -0.55 8.40 7.38 3df1M1 ASP 57 HA 0.00 0.09 0.72 -0.75 4.63 4.69 3df1M1 ASP 57 HB2 0.00 -0.02 0.00 -0.04 2.71 2.65 3df1M1 ASP 57 HB3 0.00 0.02 0.14 -0.04 2.70 2.82 3df1M1 GLU 58 H 0.00 0.72 0.18 -0.55 8.60 8.95 3df1M1 GLU 58 HA 0.01 -0.04 0.35 -0.75 4.29 3.86 3df1M1 GLU 58 HB2 -0.00 0.02 0.20 -0.04 2.09 2.26 3df1M1 GLU 58 HB3 -0.00 0.06 0.06 -0.04 1.99 2.06 3df1M1 GLU 58 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 3df1M1 GLU 58 HG3 -0.00 -0.06 0.10 -0.04 2.34 2.34 3df1M1 VAL 59 H 0.01 0.30 -0.84 -0.55 8.24 7.16 3df1M1 VAL 59 HA 0.03 0.04 0.40 -0.75 4.13 3.85 3df1M1 VAL 59 HB 0.02 0.07 -0.05 -0.04 2.12 2.11 3df1M1 VAL 59 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.64 3df1M1 VAL 59 HG23 0.05 -0.03 -0.10 -0.04 0.95 0.83 3df1M1 ALA 60 H 0.02 0.67 -0.13 -0.55 8.40 8.42 3df1M1 ALA 60 HA 0.03 0.00 0.36 -0.75 4.34 3.98 3df1M1 ALA 60 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 3df1M1 LYS 61 H 0.05 0.26 -0.75 -0.55 8.42 7.43 3df1M1 LYS 61 HA 0.06 0.01 0.41 -0.75 4.32 4.05 3df1M1 LYS 61 HB2 0.05 0.02 0.18 -0.04 1.87 2.08 3df1M1 LYS 61 HB3 0.05 -0.08 0.12 -0.04 1.79 1.83 3df1M1 LYS 61 HG2 0.03 0.38 0.01 -0.04 1.46 1.84 3df1M1 LYS 61 HG3 0.02 -0.06 0.06 -0.04 1.46 1.43 3df1M1 LYS 61 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 3df1M1 LYS 61 HD3 0.03 -0.05 -0.23 -0.04 1.68 1.38 3df1M1 LYS 61 HE2 0.02 0.25 -0.05 -0.04 2.99 3.16 3df1M1 LYS 61 HE3 0.01 -0.05 -0.11 -0.04 2.99 2.79 3df1M1 PHE 62 H 0.12 0.53 -0.84 -0.55 8.34 7.59 3df1M1 PHE 62 HA 0.00 -0.10 0.41 -0.75 4.62 4.18 3df1M1 PHE 62 HB2 0.00 0.16 -0.36 -0.04 3.15 2.92 3df1M1 PHE 62 HB3 0.00 0.04 -0.10 -0.04 3.06 2.96 3df1M1 PHE 62 HD2 0.01 0.03 0.02 -0.04 7.28 7.30 3df1M1 PHE 62 HE2 0.01 0.09 0.09 -0.04 7.38 7.53 3df1M1 PHE 62 HZ 0.01 -0.07 0.05 -0.04 7.32 7.26 3df1M1 VAL 63 H -0.38 0.07 0.10 -0.55 8.24 7.49 3df1M1 VAL 63 HA -0.09 0.03 0.44 -0.75 4.13 3.75 3df1M1 VAL 63 HB -0.32 0.00 0.11 -0.04 2.12 1.87 3df1M1 VAL 63 HG13 -0.10 -0.01 -0.22 -0.04 0.97 0.60 3df1M1 VAL 63 HG23 -0.12 0.01 0.06 -0.04 0.95 0.86 3df1M1 VAL 64 H -0.04 0.17 0.25 -0.55 8.24 8.06 3df1M1 VAL 64 HA -0.00 0.17 0.63 -0.75 4.13 4.17 3df1M1 VAL 64 HB 0.00 -0.20 0.09 -0.04 2.12 1.98 3df1M1 VAL 64 HG13 0.14 0.03 -0.30 -0.04 0.97 0.80 3df1M1 VAL 64 HG23 0.01 0.08 -0.05 -0.04 0.95 0.95 3df1M1 GLU 65 H 0.03 0.07 0.10 -0.55 8.60 8.25 3df1M1 GLU 65 HA -0.10 0.04 0.42 -0.75 4.29 3.90 3df1M1 GLU 65 HB2 -0.11 0.12 0.07 -0.04 2.09 2.12 3df1M1 GLU 65 HB3 -0.26 0.01 0.26 -0.04 1.99 1.96 3df1M1 GLU 65 HG2 -0.18 -0.08 -0.03 -0.04 2.34 2.01 3df1M1 GLU 65 HG3 -0.26 0.40 0.07 -0.04 2.34 2.51 3df1M1 GLY 66 H -0.02 0.21 0.26 -0.55 8.43 8.34 3df1M1 GLY 66 HA2 0.09 0.07 0.41 -0.51 4.01 4.07 3df1M1 GLY 66 HA3 0.03 0.08 0.39 -0.51 4.01 4.00 3df1M1 ASP 67 H -0.00 0.23 0.06 -0.55 8.40 8.14 3df1M1 ASP 67 HA -0.01 0.02 0.34 -0.75 4.63 4.23 3df1M1 ASP 67 HB2 -0.04 0.00 -0.02 -0.04 2.71 2.61 3df1M1 ASP 67 HB3 -0.03 0.01 0.08 -0.04 2.70 2.72 3df1M1 LEU 68 H 0.01 0.20 -0.87 -0.55 8.37 7.17 3df1M1 LEU 68 HA -0.03 0.02 0.33 -0.75 4.35 3.91 3df1M1 LEU 68 HB2 0.07 0.08 0.09 -0.04 1.64 1.84 3df1M1 LEU 68 HB3 0.01 0.04 -0.03 -0.04 1.64 1.62 3df1M1 LEU 68 HG -0.00 -0.16 -0.50 -0.04 1.64 0.93 3df1M1 LEU 68 HD13 0.10 0.07 -0.22 -0.04 0.93 0.84 3df1M1 LEU 68 HD23 -0.09 0.16 -0.17 -0.04 0.89 0.74 3df1M1 ARG 69 H 0.05 0.34 0.09 -0.55 8.46 8.39 3df1M1 ARG 69 HA -0.01 0.01 0.34 -0.75 4.34 3.93 3df1M1 ARG 69 HB2 0.02 0.02 0.02 -0.04 1.90 1.93 3df1M1 ARG 69 HB3 -0.01 -0.00 0.09 -0.04 1.80 1.83 3df1M1 ARG 69 HG2 0.13 0.21 0.12 -0.04 1.67 2.09 3df1M1 ARG 69 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.64 3df1M1 ARG 69 HD2 -0.04 0.00 0.07 -0.04 3.22 3.21 3df1M1 ARG 69 HD3 0.03 -0.08 0.09 -0.04 3.22 3.22 3df1M1 ARG 70 H 0.01 0.62 -0.51 -0.55 8.46 8.02 3df1M1 ARG 70 HA -0.01 0.06 0.51 -0.75 4.34 4.15 3df1M1 ARG 70 HB2 -0.00 -0.00 0.01 -0.04 1.90 1.86 3df1M1 ARG 70 HB3 -0.01 -0.04 -0.04 -0.04 1.80 1.68 3df1M1 ARG 70 HG2 0.01 -0.01 -0.06 -0.04 1.67 1.57 3df1M1 ARG 70 HG3 0.02 0.13 -0.05 -0.04 1.67 1.72 3df1M1 ARG 70 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.06 3df1M1 ARG 70 HD3 0.00 -0.08 -0.31 -0.04 3.22 2.80 3df1M1 GLU 71 H -0.02 0.91 0.20 -0.55 8.60 9.14 3df1M1 GLU 71 HA -0.02 -0.04 0.45 -0.75 4.29 3.93 3df1M1 GLU 71 HB2 -0.03 0.55 0.34 -0.04 2.09 2.90 3df1M1 GLU 71 HB3 -0.03 -0.05 0.06 -0.04 1.99 1.93 3df1M1 GLU 71 HG2 -0.03 -0.02 0.09 -0.04 2.34 2.34 3df1M1 GLU 71 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.27 3df1M1 ILE 72 H -0.02 0.85 0.01 -0.55 8.25 8.53 3df1M1 ILE 72 HA -0.03 -0.03 0.39 -0.75 4.18 3.75 3df1M1 ILE 72 HB -0.03 -0.01 0.04 -0.04 1.89 1.85 3df1M1 ILE 72 HG12 -0.05 0.01 -0.14 -0.04 1.49 1.27 3df1M1 ILE 72 HG13 -0.03 -0.07 0.07 -0.04 1.21 1.14 3df1M1 ILE 72 HG23 -0.03 0.07 -0.10 -0.04 0.93 0.83 3df1M1 ILE 72 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.78 3df1M1 SER 73 H -0.03 0.38 -0.50 -0.55 8.46 7.78 3df1M1 SER 73 HA -0.05 0.01 0.49 -0.75 4.49 4.18 3df1M1 SER 73 HB2 -0.02 0.19 0.21 -0.04 3.95 4.28 3df1M1 SER 73 HB3 -0.03 -0.09 0.08 -0.04 3.93 3.85 3df1M1 MET 74 H -0.02 0.40 -0.20 -0.55 8.47 8.10 3df1M1 MET 74 HA -0.02 0.02 0.49 -0.75 4.52 4.27 3df1M1 MET 74 HB2 -0.02 0.13 0.27 -0.04 2.15 2.49 3df1M1 MET 74 HB3 -0.01 -0.08 0.06 -0.04 2.03 1.96 3df1M1 MET 74 HG2 -0.02 0.51 0.00 -0.04 2.63 3.08 3df1M1 MET 74 HG3 -0.01 -0.10 -0.02 -0.04 2.56 2.38 3df1M1 MET 74 HE3 -0.01 -0.03 -0.08 -0.04 2.10 1.94 3df1M1 SER 75 H -0.02 0.68 0.08 -0.55 8.46 8.65 3df1M1 SER 75 HA -0.01 0.00 0.39 -0.75 4.49 4.13 3df1M1 SER 75 HB2 -0.01 -0.04 -0.01 -0.04 3.95 3.85 3df1M1 SER 75 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 3df1M1 ILE 76 H -0.04 0.53 -0.20 -0.55 8.25 7.99 3df1M1 ILE 76 HA -0.03 -0.04 0.39 -0.75 4.18 3.74 3df1M1 ILE 76 HB -0.10 0.12 0.08 -0.04 1.89 1.95 3df1M1 ILE 76 HG12 -0.16 -0.11 0.03 -0.04 1.49 1.21 3df1M1 ILE 76 HG13 -0.08 0.27 0.17 -0.04 1.21 1.52 3df1M1 ILE 76 HG23 -0.30 -0.02 -0.02 -0.04 0.93 0.54 3df1M1 ILE 76 HD13 -0.17 -0.02 -0.04 -0.04 0.88 0.61 3df1M1 LYS 77 H -0.02 0.35 -0.56 -0.55 8.42 7.63 3df1M1 LYS 77 HA -0.01 -0.02 0.42 -0.75 4.32 3.96 3df1M1 LYS 77 HB2 -0.02 0.20 0.24 -0.04 1.87 2.25 3df1M1 LYS 77 HB3 -0.01 0.18 0.23 -0.04 1.79 2.15 3df1M1 LYS 77 HG2 -0.00 -0.06 -0.15 -0.04 1.46 1.21 3df1M1 LYS 77 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.42 3df1M1 LYS 77 HD2 -0.01 0.00 0.01 -0.04 1.69 1.66 3df1M1 LYS 77 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 3df1M1 LYS 77 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3df1M1 LYS 77 HE3 -0.01 0.06 -0.01 -0.04 2.99 2.98 3df1M1 ARG 78 H -0.00 0.46 -0.07 -0.55 8.46 8.30 3df1M1 ARG 78 HA 0.01 0.04 0.30 -0.75 4.34 3.93 3df1M1 ARG 78 HB2 0.00 0.02 0.11 -0.04 1.90 1.99 3df1M1 ARG 78 HB3 0.01 0.08 0.05 -0.04 1.80 1.90 3df1M1 ARG 78 HG2 0.01 0.02 -0.08 -0.04 1.67 1.58 3df1M1 ARG 78 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 3df1M1 ARG 78 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 3df1M1 ARG 78 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 3df1M1 LEU 79 H 0.02 0.33 -0.51 -0.55 8.37 7.67 3df1M1 LEU 79 HA 0.03 -0.05 0.34 -0.75 4.35 3.92 3df1M1 LEU 79 HB2 0.09 0.17 0.24 -0.04 1.64 2.10 3df1M1 LEU 79 HB3 0.08 -0.30 0.10 -0.04 1.64 1.48 3df1M1 LEU 79 HG 0.04 0.21 0.16 -0.04 1.64 2.00 3df1M1 LEU 79 HD13 0.17 -0.01 -0.01 -0.04 0.93 1.04 3df1M1 LEU 79 HD23 0.05 -0.05 -0.01 -0.04 0.89 0.85 3df1M1 MET 80 H 0.04 0.38 0.04 -0.55 8.47 8.38 3df1M1 MET 80 HA 0.02 -0.06 0.40 -0.75 4.52 4.12 3df1M1 MET 80 HB2 0.01 0.03 -0.03 -0.04 2.15 2.12 3df1M1 MET 80 HB3 0.02 -0.01 0.06 -0.04 2.03 2.05 3df1M1 MET 80 HG2 0.01 0.39 0.21 -0.04 2.63 3.21 3df1M1 MET 80 HG3 0.01 -0.03 0.06 -0.04 2.56 2.57 3df1M1 MET 80 HE3 0.04 -0.00 0.05 -0.04 2.10 2.15 3df1M1 ASP 81 H 0.01 0.41 -0.49 -0.55 8.40 7.79 3df1M1 ASP 81 HA 0.01 0.03 0.50 -0.75 4.63 4.41 3df1M1 ASP 81 HB2 0.01 -0.00 0.13 -0.04 2.71 2.80 3df1M1 ASP 81 HB3 0.01 -0.07 0.18 -0.04 2.70 2.77 3df1M1 LEU 82 H 0.02 0.05 -0.85 -0.55 8.37 7.04 3df1M1 LEU 82 HA 0.01 0.10 0.81 -0.75 4.35 4.52 3df1M1 LEU 82 HB2 0.02 0.29 0.07 -0.04 1.64 1.99 3df1M1 LEU 82 HB3 0.02 -0.28 0.04 -0.04 1.64 1.38 3df1M1 LEU 82 HG 0.01 0.11 0.02 -0.04 1.64 1.74 3df1M1 LEU 82 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.79 3df1M1 LEU 82 HD23 0.01 -0.03 0.07 -0.04 0.89 0.90 3df1M1 GLY 83 H 0.02 0.41 0.29 -0.55 8.43 8.60 3df1M1 GLY 83 HA2 0.02 0.03 0.35 -0.51 4.01 3.90 3df1M1 GLY 83 HA3 0.02 0.19 0.86 -0.51 4.01 4.57 3df1M1 CYS 84 H 0.03 0.15 -0.01 -0.55 8.50 8.12 3df1M1 CYS 84 HA 0.05 0.10 0.40 -0.75 4.58 4.38 3df1M1 CYS 84 HB2 0.05 -0.07 0.08 -0.04 2.97 2.99 3df1M1 CYS 84 HB3 0.03 0.12 0.09 -0.04 2.97 3.18 3df1M1 TYR 85 H 0.16 0.17 0.18 -0.55 8.29 8.25 3df1M1 TYR 85 HA -0.03 0.12 0.36 -0.75 4.56 4.26 3df1M1 TYR 85 HB2 -0.02 0.03 0.17 -0.04 3.06 3.20 3df1M1 TYR 85 HB3 -0.03 -0.03 0.09 -0.04 2.98 2.97 3df1M1 TYR 85 HD2 -0.03 0.01 0.00 -0.04 7.15 7.09 3df1M1 TYR 85 HE2 -0.03 0.02 0.01 -0.04 6.85 6.82 3df1M1 ARG 86 H 0.05 0.03 -0.30 -0.55 8.46 7.69 3df1M1 ARG 86 HA -0.24 0.09 0.34 -0.75 4.34 3.78 3df1M1 ARG 86 HB2 0.03 -0.02 0.07 -0.04 1.90 1.93 3df1M1 ARG 86 HB3 0.04 -0.02 0.02 -0.04 1.80 1.79 3df1M1 ARG 86 HG2 0.05 0.03 -0.07 -0.04 1.67 1.64 3df1M1 ARG 86 HG3 -0.03 0.01 -0.01 -0.04 1.67 1.60 3df1M1 ARG 86 HD2 0.09 0.01 -0.04 -0.04 3.22 3.24 3df1M1 ARG 86 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 3df1M1 GLY 87 H 0.00 0.07 -0.19 -0.55 8.43 7.77 3df1M1 GLY 87 HA2 0.22 0.06 0.35 -0.51 4.01 4.14 3df1M1 GLY 87 HA3 0.04 -0.02 0.10 -0.51 4.01 3.62 3df1M1 LEU 88 H -0.07 0.39 -0.27 -0.55 8.37 7.87 3df1M1 LEU 88 HA -0.05 0.00 0.30 -0.75 4.35 3.85 3df1M1 LEU 88 HB2 -0.21 0.06 0.00 -0.04 1.64 1.44 3df1M1 LEU 88 HB3 -0.06 -0.02 0.02 -0.04 1.64 1.54 3df1M1 LEU 88 HG -0.07 0.09 -0.01 -0.04 1.64 1.60 3df1M1 LEU 88 HD13 0.08 -0.00 -0.05 -0.04 0.93 0.91 3df1M1 LEU 88 HD23 0.00 0.01 -0.19 -0.04 0.89 0.67 3df1M1 ARG 89 H -0.39 0.57 -0.14 -0.55 8.46 7.96 3df1M1 ARG 89 HA -0.26 -0.06 0.31 -0.75 4.34 3.57 3df1M1 ARG 89 HB2 -0.53 0.16 0.14 -0.04 1.90 1.64 3df1M1 ARG 89 HB3 -0.32 0.11 -0.18 -0.04 1.80 1.36 3df1M1 ARG 89 HG2 -1.02 0.09 0.11 -0.04 1.67 0.81 3df1M1 ARG 89 HG3 -0.61 -0.17 -0.01 -0.04 1.67 0.83 3df1M1 ARG 89 HD2 -0.50 -0.12 0.05 -0.04 3.22 2.60 3df1M1 ARG 89 HD3 -0.24 0.54 0.09 -0.04 3.22 3.57 3df1M1 HIS 90 H -0.28 0.41 -0.35 -0.55 8.41 7.65 3df1M1 HIS 90 HA -0.05 0.07 0.50 -0.75 4.63 4.40 3df1M1 HIS 90 HB2 -0.04 0.12 0.27 -0.04 3.26 3.56 3df1M1 HIS 90 HB3 -0.03 -0.05 0.03 -0.04 3.20 3.11 3df1M1 HIS 90 HD2 -0.03 0.03 -0.05 -0.04 6.97 6.88 3df1M1 HIS 90 HE1 -0.02 -0.10 -0.11 -0.04 7.75 7.49 3df1M1 ARG 91 H 0.06 0.41 0.14 -0.55 8.46 8.52 3df1M1 ARG 91 HA 0.02 0.03 0.41 -0.75 4.34 4.05 3df1M1 ARG 91 HB2 0.00 -0.03 0.16 -0.04 1.90 1.99 3df1M1 ARG 91 HB3 0.02 -0.06 0.13 -0.04 1.80 1.85 3df1M1 ARG 91 HG2 0.00 0.06 0.03 -0.04 1.67 1.72 3df1M1 ARG 91 HG3 -0.01 0.13 -0.13 -0.04 1.67 1.62 3df1M1 ARG 91 HD2 0.00 -0.05 -0.00 -0.04 3.22 3.13 3df1M1 ARG 91 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.12 3df1M1 ARG 92 H -0.03 0.20 -1.04 -0.55 8.46 7.04 3df1M1 ARG 92 HA -0.02 0.09 0.76 -0.75 4.34 4.42 3df1M1 ARG 92 HB2 -0.08 0.11 0.03 -0.04 1.90 1.91 3df1M1 ARG 92 HB3 -0.04 -0.09 0.07 -0.04 1.80 1.69 3df1M1 ARG 92 HG2 -0.04 -0.04 -0.17 -0.04 1.67 1.38 3df1M1 ARG 92 HG3 -0.08 0.01 -0.22 -0.04 1.67 1.34 3df1M1 ARG 92 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.06 3df1M1 ARG 92 HD3 -0.04 -0.05 -0.05 -0.04 3.22 3.04 3df1M1 GLY 93 H -0.00 0.67 -0.00 -0.55 8.43 8.55 3df1M1 GLY 93 HA2 0.01 0.05 0.34 -0.51 4.01 3.89 3df1M1 GLY 93 HA3 -0.00 -0.01 0.45 -0.51 4.01 3.94 3df1M1 LEU 94 H -0.04 0.28 -0.23 -0.55 8.37 7.83 3df1M1 LEU 94 HA -0.02 0.13 0.87 -0.75 4.35 4.58 3df1M1 LEU 94 HB2 -0.07 -0.00 0.03 -0.04 1.64 1.55 3df1M1 LEU 94 HB3 -0.04 -0.06 0.06 -0.04 1.64 1.56 3df1M1 LEU 94 HG -0.03 0.16 -0.16 -0.04 1.64 1.57 3df1M1 LEU 94 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.83 3df1M1 LEU 94 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.76 3df1M1 PRO 95 HA -0.01 0.06 0.40 -0.51 4.44 4.38 3df1M1 PRO 95 HB2 0.00 -0.15 -0.02 -0.04 2.28 2.07 3df1M1 PRO 95 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 3df1M1 PRO 95 HG2 -0.00 -0.01 -0.03 -0.04 2.03 1.94 3df1M1 PRO 95 HG3 0.00 0.07 -0.04 -0.04 2.03 2.01 3df1M1 PRO 95 HD2 -0.01 0.12 0.19 -0.04 3.68 3.94 3df1M1 PRO 95 HD3 -0.01 0.15 0.18 -0.04 3.65 3.94 3df1M1 VAL 96 H -0.02 -0.02 0.20 -0.55 8.24 7.86 3df1M1 VAL 96 HA -0.09 0.29 0.95 -0.75 4.13 4.53 3df1M1 VAL 96 HB -0.04 -0.02 -0.02 -0.04 2.12 2.00 3df1M1 VAL 96 HG13 -0.17 -0.00 0.02 -0.04 0.97 0.78 3df1M1 VAL 96 HG23 -0.35 0.04 -0.11 -0.04 0.95 0.49 3df1M1 ARG 97 H 0.01 -0.01 0.13 -0.55 8.46 8.04 3df1M1 ARG 97 HA 0.03 0.09 0.34 -0.75 4.34 4.04 3df1M1 ARG 97 HB2 0.02 -0.08 0.10 -0.04 1.90 1.90 3df1M1 ARG 97 HB3 0.02 0.07 -0.09 -0.04 1.80 1.76 3df1M1 ARG 97 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 3df1M1 ARG 97 HG3 0.02 0.04 0.08 -0.04 1.67 1.78 3df1M1 ARG 97 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.20 3df1M1 ARG 97 HD3 0.03 -0.02 0.03 -0.04 3.22 3.23 3df1M1 GLY 98 H 0.03 -0.11 -1.06 -0.55 8.43 6.74 3df1M1 GLY 98 HA2 0.06 0.05 0.20 -0.51 4.01 3.81 3df1M1 GLY 98 HA3 0.04 0.14 0.63 -0.51 4.01 4.31 3df1M1 GLN 99 H 0.02 0.04 -0.06 -0.55 8.47 7.92 3df1M1 GLN 99 HA 0.01 0.26 0.84 -0.75 4.36 4.72 3df1M1 GLN 99 HB2 0.01 -0.01 -0.02 -0.04 2.15 2.09 3df1M1 GLN 99 HB3 0.01 -0.04 0.17 -0.04 2.02 2.12 3df1M1 GLN 99 HG2 0.01 0.04 -0.03 -0.04 2.40 2.38 3df1M1 GLN 99 HG3 0.01 0.12 -0.22 -0.04 2.39 2.27 3df1M1 GLN 99 HE21 0.01 -0.11 -0.02 -0.04 6.97 6.81 3df1M1 GLN 99 HE22 0.01 0.07 -0.05 -0.04 7.69 7.69 3df1M1 ARG 100 H 0.01 0.23 0.13 -0.55 8.46 8.28 3df1M1 ARG 100 HA 0.01 0.16 0.87 -0.75 4.34 4.63 3df1M1 ARG 100 HB2 0.01 -0.13 0.12 -0.04 1.90 1.86 3df1M1 ARG 100 HB3 0.01 0.06 0.07 -0.04 1.80 1.89 3df1M1 ARG 100 HG2 0.01 -0.01 0.13 -0.04 1.67 1.75 3df1M1 ARG 100 HG3 0.01 0.22 0.28 -0.04 1.67 2.14 3df1M1 ARG 100 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 3df1M1 ARG 100 HD3 0.00 -0.08 0.02 -0.04 3.22 3.13 3df1M1 THR 101 H 0.01 0.26 0.08 -0.55 8.28 8.09 3df1M1 THR 101 HA 0.00 0.12 0.32 -0.75 4.39 4.08 3df1M1 THR 101 HB 0.00 0.06 0.12 -0.04 4.32 4.46 3df1M1 THR 101 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 3df1M1 LYS 102 H 0.01 -0.07 -0.81 -0.55 8.42 7.00 3df1M1 LYS 102 HA 0.00 0.17 0.63 -0.75 4.32 4.37 3df1M1 LYS 102 HB2 0.00 0.01 0.03 -0.04 1.87 1.87 3df1M1 LYS 102 HB3 0.01 -0.02 -0.00 -0.04 1.79 1.74 3df1M1 LYS 102 HG2 0.01 -0.09 -0.02 -0.04 1.46 1.31 3df1M1 LYS 102 HG3 0.00 0.05 -0.18 -0.04 1.46 1.29 3df1M1 LYS 102 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 3df1M1 LYS 102 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 3df1M1 LYS 102 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 3df1M1 LYS 102 HE3 0.00 -0.01 -0.10 -0.04 2.99 2.85 3df1M1 THR 103 H 0.00 0.46 0.01 -0.55 8.28 8.20 3df1M1 THR 103 HA 0.00 0.12 0.60 -0.75 4.39 4.37 3df1M1 THR 103 HB 0.00 -0.06 0.04 -0.04 4.32 4.26 3df1M1 THR 103 HG23 0.00 0.02 -0.12 -0.04 1.22 1.08 3df1M1 ASN 104 H 0.00 0.10 0.10 -0.55 8.53 8.19 3df1M1 ASN 104 HA 0.00 -0.09 0.42 -0.75 4.76 4.34 3df1M1 ASN 104 HB2 0.00 0.12 0.15 -0.04 2.88 3.11 3df1M1 ASN 104 HB3 0.00 -0.01 0.09 -0.04 2.79 2.83 3df1M1 ASN 104 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 3df1M1 ASN 104 HD22 0.00 0.03 -0.05 -0.04 7.74 7.68 3df1M1 ALA 105 H 0.00 -0.22 0.12 -0.55 8.40 7.76 3df1M1 ALA 105 HA 0.00 0.07 0.52 -0.75 4.34 4.18 3df1M1 ALA 105 HB3 0.00 0.08 -0.14 -0.04 1.41 1.31 3df1M1 ARG 106 H 0.00 -0.22 0.09 -0.55 8.46 7.78 3df1M1 ARG 106 HA -0.00 0.29 -0.07 -0.75 4.34 3.80 3df1M1 ARG 106 HB2 -0.00 -0.02 -0.02 -0.04 1.90 1.82 3df1M1 ARG 106 HB3 -0.00 0.05 -0.03 -0.04 1.80 1.78 3df1M1 ARG 106 HG2 0.00 -0.17 0.12 -0.04 1.67 1.58 3df1M1 ARG 106 HG3 -0.00 0.04 0.06 -0.04 1.67 1.73 3df1M1 ARG 106 HD2 -0.00 -0.02 0.05 -0.04 3.22 3.20 3df1M1 ARG 106 HD3 -0.00 0.08 0.03 -0.04 3.22 3.28 3df1M1 THR 107 H 0.00 -0.14 -0.48 -0.55 8.28 7.12 3df1M1 THR 107 HA -0.00 0.07 0.36 -0.75 4.39 4.06 3df1M1 THR 107 HB 0.00 -0.13 0.02 -0.04 4.32 4.17 3df1M1 THR 107 HG23 0.00 0.02 -0.17 -0.04 1.22 1.02 3df1M1 ARG 108 H 0.00 -0.12 -0.09 -0.55 8.46 7.70 3df1M1 ARG 108 HA 0.01 -0.04 0.38 -0.75 4.34 3.94 3df1M1 ARG 108 HB2 0.01 -0.16 0.10 -0.04 1.90 1.80 3df1M1 ARG 108 HB3 0.00 -0.03 0.20 -0.04 1.80 1.94 3df1M1 ARG 108 HG2 -0.00 -0.11 -0.21 -0.04 1.67 1.31 3df1M1 ARG 108 HG3 0.01 0.31 -0.52 -0.04 1.67 1.43 3df1M1 ARG 108 HD2 0.03 0.06 -0.06 -0.04 3.22 3.21 3df1M1 ARG 108 HD3 0.02 -0.21 -0.05 -0.04 3.22 2.94 3df1M1 LYS 109 H 0.00 0.12 0.01 -0.55 8.42 8.00 3df1M1 LYS 109 HA -0.00 0.16 0.57 -0.75 4.32 4.29 3df1M1 LYS 109 HB2 -0.00 -0.17 0.21 -0.04 1.87 1.87 3df1M1 LYS 109 HB3 -0.00 0.06 0.18 -0.04 1.79 1.99 3df1M1 LYS 109 HG2 -0.00 -0.17 -0.21 -0.04 1.46 1.03 3df1M1 LYS 109 HG3 -0.00 0.18 -0.52 -0.04 1.46 1.09 3df1M1 LYS 109 HD2 -0.00 -0.12 -0.17 -0.04 1.69 1.36 3df1M1 LYS 109 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 3df1M1 LYS 109 HE2 -0.00 0.06 -0.02 -0.04 2.99 2.98 3df1M1 LYS 109 HE3 -0.00 -0.10 -0.10 -0.04 2.99 2.75 3df1M1 GLY 110 H -0.00 0.04 0.13 -0.55 8.43 8.06 3df1M1 GLY 110 HA2 -0.00 0.20 0.71 -0.51 4.01 4.41 3df1M1 GLY 110 HA3 -0.00 -0.04 0.33 -0.51 4.01 3.79 3df1M1 PRO 111 HA -0.00 -0.06 0.40 -0.51 4.44 4.27 3df1M1 PRO 111 HB2 -0.00 -0.01 0.07 -0.04 2.28 2.30 3df1M1 PRO 111 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 3df1M1 PRO 111 HG2 -0.00 0.06 -0.10 -0.04 2.03 1.95 3df1M1 PRO 111 HG3 -0.00 0.02 0.04 -0.04 2.03 2.04 3df1M1 PRO 111 HD2 -0.00 0.07 0.19 -0.04 3.68 3.89 3df1M1 PRO 111 HD3 -0.00 0.21 0.19 -0.04 3.65 4.00 3df1M1 ARG 112 H -0.00 0.03 0.12 -0.55 8.46 8.05 3df1M1 ARG 112 HA -0.00 0.00 0.34 -0.75 4.34 3.93 3df1M1 ARG 112 HB2 -0.00 0.01 0.19 -0.04 1.90 2.06 3df1M1 ARG 112 HB3 -0.00 0.02 0.06 -0.04 1.80 1.83 3df1M1 ARG 112 HG2 -0.00 -0.06 0.16 -0.04 1.67 1.72 3df1M1 ARG 112 HG3 -0.00 0.01 0.08 -0.04 1.67 1.72 3df1M1 ARG 112 HD2 -0.00 0.04 0.04 -0.04 3.22 3.26 3df1M1 ARG 112 HD3 -0.00 0.00 0.03 -0.04 3.22 3.22 3df1M1 LYS 113 H -0.00 0.12 0.12 -0.55 8.42 8.10 3df1M1 LYS 113 HA -0.00 0.17 0.87 -0.75 4.32 4.60 3df1M1 LYS 113 HB2 -0.00 0.07 -0.03 -0.04 1.87 1.87 3df1M1 LYS 113 HB3 -0.00 -0.04 0.19 -0.04 1.79 1.90 3df1M1 LYS 113 HG2 -0.00 0.10 -0.01 -0.04 1.46 1.51 3df1M1 LYS 113 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.40 3df1M1 LYS 113 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 3df1M1 LYS 113 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 3df1M1 LYS 113 HE2 -0.00 0.01 0.11 -0.04 2.99 3.06 3df1M1 LYS 113 HE3 -0.00 -0.02 0.10 -0.04 2.99 3.03 3df1M1 PRO 114 HA -0.00 0.12 0.25 -0.51 4.44 4.29 3df1M1 PRO 114 HB2 -0.00 0.03 0.04 -0.04 2.28 2.31 3df1M1 PRO 114 HB3 -0.00 -0.00 0.01 -0.04 2.02 1.99 3df1M1 PRO 114 HG2 -0.00 0.04 -0.00 -0.04 2.03 2.02 3df1M1 PRO 114 HG3 -0.00 0.02 -0.01 -0.04 2.03 1.99 3df1M1 PRO 114 HD2 -0.00 0.29 -0.05 -0.04 3.68 3.88 3df1M1 PRO 114 HD3 -0.00 -0.02 -0.40 -0.04 3.65 3.19