============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 9 1.000 76.713 70.791 -62.942 -99.200 -91.000 PHE 16 1.000 70.971 61.388 -55.980 -99.200 -91.000 PHE 34 1.000 76.646 34.945 -45.970 -99.200 -91.000 TYR 35 0.840 73.805 28.179 -49.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df1U1 ILE 3 HA 0.01 -0.07 0.18 -0.75 4.18 3.55 3df1U1 ILE 3 HB 0.07 -0.08 -0.18 -0.04 1.89 1.65 3df1U1 ILE 3 HG12 0.07 0.39 0.06 -0.04 1.49 1.97 3df1U1 ILE 3 HG13 0.04 -0.05 0.07 -0.04 1.21 1.22 3df1U1 ILE 3 HG23 0.05 0.04 -0.10 -0.04 0.93 0.88 3df1U1 ILE 3 HD13 0.03 -0.06 0.11 -0.04 0.88 0.92 3df1U1 LYS 4 H -0.02 0.09 0.09 -0.55 8.42 8.03 3df1U1 LYS 4 HA -0.00 0.17 0.80 -0.75 4.32 4.53 3df1U1 LYS 4 HB2 -0.03 -0.02 -0.02 -0.04 1.87 1.76 3df1U1 LYS 4 HB3 -0.02 0.02 0.02 -0.04 1.79 1.78 3df1U1 LYS 4 HG2 -0.04 -0.03 0.13 -0.04 1.46 1.48 3df1U1 LYS 4 HG3 -0.07 -0.00 0.02 -0.04 1.46 1.37 3df1U1 LYS 4 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 3df1U1 LYS 4 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.63 3df1U1 LYS 4 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 3df1U1 LYS 4 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 3df1U1 VAL 5 H 0.00 0.22 0.10 -0.55 8.24 8.02 3df1U1 VAL 5 HA -0.04 0.07 0.64 -0.75 4.13 4.05 3df1U1 VAL 5 HB 0.06 0.00 -0.05 -0.04 2.12 2.09 3df1U1 VAL 5 HG13 0.10 0.02 -0.20 -0.04 0.97 0.84 3df1U1 VAL 5 HG23 0.12 0.04 -0.16 -0.04 0.95 0.91 3df1U1 ARG 6 H -0.01 0.26 0.11 -0.55 8.46 8.27 3df1U1 ARG 6 HA 0.03 0.15 0.88 -0.75 4.34 4.64 3df1U1 ARG 6 HB2 -0.00 0.03 -0.07 -0.04 1.90 1.82 3df1U1 ARG 6 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 3df1U1 ARG 6 HG2 0.01 0.01 -0.42 -0.04 1.67 1.22 3df1U1 ARG 6 HG3 -0.00 0.03 -0.01 -0.04 1.67 1.64 3df1U1 ARG 6 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.14 3df1U1 ARG 6 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 3df1U1 GLU 7 H 0.05 0.17 0.13 -0.55 8.60 8.40 3df1U1 GLU 7 HA 0.13 0.18 0.95 -0.75 4.29 4.79 3df1U1 GLU 7 HB2 0.17 -0.07 0.03 -0.04 2.09 2.18 3df1U1 GLU 7 HB3 0.50 0.11 0.02 -0.04 1.99 2.58 3df1U1 GLU 7 HG2 0.16 -0.07 -0.30 -0.04 2.34 2.08 3df1U1 GLU 7 HG3 0.27 0.10 -0.02 -0.04 2.34 2.65 3df1U1 ASN 8 H 0.14 0.17 0.18 -0.55 8.53 8.47 3df1U1 ASN 8 HA -0.07 0.11 0.77 -0.75 4.76 4.81 3df1U1 ASN 8 HB2 0.01 0.02 0.03 -0.04 2.88 2.90 3df1U1 ASN 8 HB3 0.05 0.01 0.11 -0.04 2.79 2.93 3df1U1 ASN 8 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.90 3df1U1 ASN 8 HD22 0.02 0.01 -0.19 -0.04 7.74 7.54 3df1U1 GLU 9 H -0.16 0.10 0.08 -0.55 8.60 8.07 3df1U1 GLU 9 HA -0.20 0.05 0.38 -0.75 4.29 3.77 3df1U1 GLU 9 HB2 -0.08 -0.07 -0.38 -0.04 2.09 1.52 3df1U1 GLU 9 HB3 -0.33 0.07 0.27 -0.04 1.99 1.96 3df1U1 GLU 9 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 3df1U1 GLU 9 HG3 -0.09 0.06 -0.07 -0.04 2.34 2.19 3df1U1 PRO 10 HA -0.33 -0.05 0.46 -0.51 4.44 4.02 3df1U1 PRO 10 HB2 -0.08 0.05 0.09 -0.04 2.28 2.30 3df1U1 PRO 10 HB3 -0.11 0.02 0.10 -0.04 2.02 1.99 3df1U1 PRO 10 HG2 -0.09 0.06 0.15 -0.04 2.03 2.12 3df1U1 PRO 10 HG3 -0.07 0.05 0.10 -0.04 2.03 2.06 3df1U1 PRO 10 HD2 -0.14 0.10 0.19 -0.04 3.68 3.78 3df1U1 PRO 10 HD3 -0.14 0.09 0.16 -0.04 3.65 3.72 3df1U1 PHE 11 H -0.47 0.09 0.29 -0.55 8.34 7.69 3df1U1 PHE 11 HA 0.01 0.21 0.82 -0.75 4.62 4.90 3df1U1 PHE 11 HB2 0.01 -0.02 -0.00 -0.04 3.15 3.10 3df1U1 PHE 11 HB3 0.01 0.02 -0.04 -0.04 3.06 3.01 3df1U1 PHE 11 HD2 0.01 -0.12 -0.09 -0.04 7.28 7.04 3df1U1 PHE 11 HE2 0.01 -0.09 0.05 -0.04 7.38 7.31 3df1U1 PHE 11 HZ 0.02 -0.18 0.09 -0.04 7.32 7.21 3df1U1 ASP 12 H 0.19 -0.07 0.10 -0.55 8.40 8.06 3df1U1 ASP 12 HA 0.14 -0.01 0.32 -0.75 4.63 4.32 3df1U1 ASP 12 HB2 0.08 0.17 0.19 -0.04 2.71 3.11 3df1U1 ASP 12 HB3 0.06 -0.02 0.06 -0.04 2.70 2.76 3df1U1 VAL 13 H 0.27 0.17 -0.01 -0.55 8.24 8.12 3df1U1 VAL 13 HA 0.03 0.17 0.88 -0.75 4.13 4.46 3df1U1 VAL 13 HB -0.13 0.12 -0.16 -0.04 2.12 1.90 3df1U1 VAL 13 HG13 -0.05 -0.00 0.00 -0.04 0.97 0.88 3df1U1 VAL 13 HG23 -0.07 -0.03 -0.08 -0.04 0.95 0.74 3df1U1 ALA 14 H 0.03 0.18 0.06 -0.55 8.40 8.13 3df1U1 ALA 14 HA 0.06 0.14 0.35 -0.75 4.34 4.13 3df1U1 ALA 14 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 3df1U1 LEU 15 H 0.00 0.07 -0.09 -0.55 8.37 7.81 3df1U1 LEU 15 HA -0.04 0.01 0.30 -0.75 4.35 3.86 3df1U1 LEU 15 HB2 0.12 0.19 -0.49 -0.04 1.64 1.42 3df1U1 LEU 15 HB3 0.25 -0.00 0.29 -0.04 1.64 2.14 3df1U1 LEU 15 HG 0.25 0.05 -0.00 -0.04 1.64 1.90 3df1U1 LEU 15 HD13 -0.12 -0.02 0.05 -0.04 0.93 0.79 3df1U1 LEU 15 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 3df1U1 ARG 16 H -0.01 0.06 -0.20 -0.55 8.46 7.76 3df1U1 ARG 16 HA 0.03 0.00 0.26 -0.75 4.34 3.88 3df1U1 ARG 16 HB2 0.00 -0.03 0.02 -0.04 1.90 1.85 3df1U1 ARG 16 HB3 -0.02 0.02 -0.03 -0.04 1.80 1.73 3df1U1 ARG 16 HG2 0.00 0.03 0.02 -0.04 1.67 1.68 3df1U1 ARG 16 HG3 0.01 -0.07 0.12 -0.04 1.67 1.68 3df1U1 ARG 16 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 3df1U1 ARG 16 HD3 0.02 0.04 -0.00 -0.04 3.22 3.23 3df1U1 ARG 17 H -0.16 -0.01 -1.02 -0.55 8.46 6.72 3df1U1 ARG 17 HA -0.13 0.07 0.33 -0.75 4.34 3.86 3df1U1 ARG 17 HB2 -0.75 -0.00 0.07 -0.04 1.90 1.18 3df1U1 ARG 17 HB3 -0.36 0.08 -0.03 -0.04 1.80 1.45 3df1U1 ARG 17 HG2 -0.18 -0.16 -0.05 -0.04 1.67 1.24 3df1U1 ARG 17 HG3 -0.26 0.06 -0.01 -0.04 1.67 1.42 3df1U1 ARG 17 HD2 -0.13 0.05 -0.02 -0.04 3.22 3.07 3df1U1 ARG 17 HD3 -0.14 0.03 -0.03 -0.04 3.22 3.05 3df1U1 PHE 18 H -0.59 0.24 -0.03 -0.55 8.34 7.41 3df1U1 PHE 18 HA -0.00 0.05 0.27 -0.75 4.62 4.18 3df1U1 PHE 18 HB2 0.00 0.09 -0.04 -0.04 3.15 3.16 3df1U1 PHE 18 HB3 0.00 0.03 0.06 -0.04 3.06 3.11 3df1U1 PHE 18 HD2 0.00 0.10 0.06 -0.04 7.28 7.40 3df1U1 PHE 18 HE2 0.00 -0.00 0.03 -0.04 7.38 7.37 3df1U1 PHE 18 HZ -0.00 -0.01 0.02 -0.04 7.32 7.29 3df1U1 LYS 19 H 0.06 0.09 -1.04 -0.55 8.42 6.98 3df1U1 LYS 19 HA 0.06 0.14 0.54 -0.75 4.32 4.31 3df1U1 LYS 19 HB2 0.04 0.07 0.08 -0.04 1.87 2.01 3df1U1 LYS 19 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.70 3df1U1 LYS 19 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.39 3df1U1 LYS 19 HG3 0.04 0.05 0.01 -0.04 1.46 1.51 3df1U1 LYS 19 HD2 0.09 -0.05 -0.26 -0.04 1.69 1.44 3df1U1 LYS 19 HD3 0.08 -0.05 -0.12 -0.04 1.68 1.55 3df1U1 LYS 19 HE2 0.04 -0.10 -0.03 -0.04 2.99 2.85 3df1U1 LYS 19 HE3 0.04 0.20 0.00 -0.04 2.99 3.19 3df1U1 ARG 20 H -0.00 0.42 0.13 -0.55 8.46 8.45 3df1U1 ARG 20 HA 0.00 0.12 0.34 -0.75 4.34 4.05 3df1U1 ARG 20 HB2 -0.02 0.04 0.07 -0.04 1.90 1.94 3df1U1 ARG 20 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.81 3df1U1 ARG 20 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 3df1U1 ARG 20 HG3 -0.00 -0.05 0.00 -0.04 1.67 1.57 3df1U1 ARG 20 HD2 -0.00 -0.01 0.13 -0.04 3.22 3.30 3df1U1 ARG 20 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 3df1U1 SER 21 H -0.00 0.52 -0.40 -0.55 8.46 8.03 3df1U1 SER 21 HA -0.01 0.01 0.33 -0.75 4.49 4.07 3df1U1 SER 21 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.92 3df1U1 SER 21 HB3 -0.06 -0.05 -0.15 -0.04 3.93 3.63 3df1U1 CYS 22 H 0.01 0.10 -1.25 -0.55 8.50 6.82 3df1U1 CYS 22 HA 0.01 0.02 0.42 -0.75 4.58 4.28 3df1U1 CYS 22 HB2 0.02 -0.05 0.02 -0.04 2.97 2.92 3df1U1 CYS 22 HB3 0.02 0.06 0.11 -0.04 2.97 3.12 3df1U1 GLU 23 H 0.02 0.18 0.09 -0.55 8.60 8.34 3df1U1 GLU 23 HA 0.00 0.07 0.46 -0.75 4.29 4.07 3df1U1 GLU 23 HB2 0.02 0.09 0.24 -0.04 2.09 2.40 3df1U1 GLU 23 HB3 0.01 -0.06 0.24 -0.04 1.99 2.14 3df1U1 GLU 23 HG2 0.02 0.04 0.12 -0.04 2.34 2.48 3df1U1 GLU 23 HG3 0.01 0.01 0.08 -0.04 2.34 2.40 3df1U1 LYS 24 H 0.01 0.08 0.13 -0.55 8.42 8.08 3df1U1 LYS 24 HA 0.00 -0.01 0.31 -0.75 4.32 3.88 3df1U1 LYS 24 HB2 0.01 0.07 -0.52 -0.04 1.87 1.38 3df1U1 LYS 24 HB3 0.00 -0.08 0.30 -0.04 1.79 1.96 3df1U1 LYS 24 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 3df1U1 LYS 24 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.40 3df1U1 LYS 24 HD2 0.00 0.08 -0.04 -0.04 1.69 1.69 3df1U1 LYS 24 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 3df1U1 LYS 24 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.98 3df1U1 LYS 24 HE3 -0.00 0.04 0.03 -0.04 2.99 3.01 3df1U1 ALA 25 H -0.00 0.09 0.16 -0.55 8.40 8.10 3df1U1 ALA 25 HA -0.01 -0.03 0.41 -0.75 4.34 3.96 3df1U1 ALA 25 HB3 -0.00 0.00 0.20 -0.04 1.41 1.57 3df1U1 GLY 26 H -0.01 0.15 0.16 -0.55 8.43 8.19 3df1U1 GLY 26 HA2 -0.01 0.05 0.40 -0.51 4.01 3.95 3df1U1 GLY 26 HA3 -0.00 0.23 0.43 -0.51 4.01 4.15 3df1U1 VAL 27 H -0.01 0.47 0.34 -0.55 8.24 8.49 3df1U1 VAL 27 HA -0.03 -0.01 0.34 -0.75 4.13 3.68 3df1U1 VAL 27 HB -0.02 -0.05 0.12 -0.04 2.12 2.14 3df1U1 VAL 27 HG13 -0.01 0.00 0.07 -0.04 0.97 0.99 3df1U1 VAL 27 HG23 -0.01 0.08 -0.06 -0.04 0.95 0.92 3df1U1 LEU 28 H -0.02 -0.08 -1.57 -0.55 8.37 6.15 3df1U1 LEU 28 HA -0.03 0.21 0.82 -0.75 4.35 4.60 3df1U1 LEU 28 HB2 -0.01 0.12 -0.04 -0.04 1.64 1.67 3df1U1 LEU 28 HB3 -0.01 -0.09 0.10 -0.04 1.64 1.60 3df1U1 LEU 28 HG -0.02 -0.00 -0.17 -0.04 1.64 1.41 3df1U1 LEU 28 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.78 3df1U1 LEU 28 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.63 3df1U1 ALA 29 H -0.02 -0.05 -0.04 -0.55 8.40 7.74 3df1U1 ALA 29 HA -0.02 0.09 0.36 -0.75 4.34 4.02 3df1U1 ALA 29 HB3 -0.01 -0.00 0.14 -0.04 1.41 1.50 3df1U1 GLU 30 H -0.04 0.52 -0.41 -0.55 8.60 8.12 3df1U1 GLU 30 HA -0.10 0.03 0.43 -0.75 4.29 3.89 3df1U1 GLU 30 HB2 -0.05 -0.10 0.03 -0.04 2.09 1.92 3df1U1 GLU 30 HB3 -0.07 0.16 0.00 -0.04 1.99 2.04 3df1U1 GLU 30 HG2 -0.23 0.06 -0.41 -0.04 2.34 1.71 3df1U1 GLU 30 HG3 -0.20 -0.07 -0.04 -0.04 2.34 1.99 3df1U1 VAL 31 H -0.08 0.23 -0.32 -0.55 8.24 7.52 3df1U1 VAL 31 HA -0.15 0.16 0.60 -0.75 4.13 3.99 3df1U1 VAL 31 HB -0.05 0.05 0.02 -0.04 2.12 2.10 3df1U1 VAL 31 HG13 -0.06 -0.03 0.04 -0.04 0.97 0.87 3df1U1 VAL 31 HG23 -0.08 -0.02 -0.05 -0.04 0.95 0.76 3df1U1 ARG 32 H -0.06 0.24 -0.37 -0.55 8.46 7.71 3df1U1 ARG 32 HA -0.03 -0.03 0.29 -0.75 4.34 3.81 3df1U1 ARG 32 HB2 -0.03 -0.06 0.06 -0.04 1.90 1.83 3df1U1 ARG 32 HB3 -0.02 0.05 0.01 -0.04 1.80 1.79 3df1U1 ARG 32 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 3df1U1 ARG 32 HG3 -0.01 -0.08 -0.02 -0.04 1.67 1.51 3df1U1 ARG 32 HD2 -0.01 0.06 -0.28 -0.04 3.22 2.95 3df1U1 ARG 32 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.11 3df1U1 ARG 33 H -0.07 0.23 -0.36 -0.55 8.46 7.71 3df1U1 ARG 33 HA -0.02 0.14 0.90 -0.75 4.34 4.61 3df1U1 ARG 33 HB2 -0.01 -0.05 -0.08 -0.04 1.90 1.71 3df1U1 ARG 33 HB3 -0.02 0.09 -0.01 -0.04 1.80 1.82 3df1U1 ARG 33 HG2 0.01 -0.40 0.21 -0.04 1.67 1.45 3df1U1 ARG 33 HG3 0.01 -0.01 0.06 -0.04 1.67 1.70 3df1U1 ARG 33 HD2 0.03 -0.03 0.01 -0.04 3.22 3.18 3df1U1 ARG 33 HD3 0.04 0.10 -0.02 -0.04 3.22 3.30 3df1U1 ARG 34 H 0.01 0.02 0.12 -0.55 8.46 8.06 3df1U1 ARG 34 HA 0.01 -0.04 0.34 -0.75 4.34 3.89 3df1U1 ARG 34 HB2 0.17 -0.03 0.06 -0.04 1.90 2.06 3df1U1 ARG 34 HB3 0.08 -0.03 0.15 -0.04 1.80 1.95 3df1U1 ARG 34 HG2 0.08 -0.04 0.04 -0.04 1.67 1.71 3df1U1 ARG 34 HG3 0.05 -0.08 0.04 -0.04 1.67 1.64 3df1U1 ARG 34 HD2 0.19 0.09 -0.19 -0.04 3.22 3.27 3df1U1 ARG 34 HD3 0.16 -0.10 -0.03 -0.04 3.22 3.22 3df1U1 GLU 35 H -0.08 -0.02 0.13 -0.55 8.60 8.09 3df1U1 GLU 35 HA -0.44 0.21 0.41 -0.75 4.29 3.72 3df1U1 GLU 35 HB2 -1.49 -0.02 0.04 -0.04 2.09 0.58 3df1U1 GLU 35 HB3 -0.56 -0.21 0.22 -0.04 1.99 1.41 3df1U1 GLU 35 HG2 -0.09 0.00 0.12 -0.04 2.34 2.33 3df1U1 GLU 35 HG3 -0.04 -0.01 0.06 -0.04 2.34 2.32 3df1U1 PHE 36 H -0.46 -0.01 0.18 -0.55 8.34 7.50 3df1U1 PHE 36 HA -0.16 0.30 0.95 -0.75 4.62 4.96 3df1U1 PHE 36 HB2 -0.15 0.00 0.10 -0.04 3.15 3.06 3df1U1 PHE 36 HB3 -0.07 -0.20 -0.02 -0.04 3.06 2.73 3df1U1 PHE 36 HD2 -0.07 0.05 -0.04 -0.04 7.28 7.19 3df1U1 PHE 36 HE2 -0.03 0.03 -0.04 -0.04 7.38 7.29 3df1U1 PHE 36 HZ -0.03 0.01 -0.03 -0.04 7.32 7.24 3df1U1 TYR 37 H -0.22 0.07 0.11 -0.55 8.29 7.70 3df1U1 TYR 37 HA 0.06 0.05 0.41 -0.75 4.56 4.33 3df1U1 TYR 37 HB2 0.05 0.13 0.20 -0.04 3.06 3.40 3df1U1 TYR 37 HB3 0.04 0.03 0.04 -0.04 2.98 3.05 3df1U1 TYR 37 HD2 0.05 0.10 -0.15 -0.04 7.15 7.10 3df1U1 TYR 37 HE2 0.03 0.07 -0.11 -0.04 6.85 6.79 3df1U1 GLU 38 H 0.19 0.80 0.09 -0.55 8.60 9.14 3df1U1 GLU 38 HA 0.07 0.20 0.90 -0.75 4.29 4.71 3df1U1 GLU 38 HB2 0.06 0.04 0.03 -0.04 2.09 2.18 3df1U1 GLU 38 HB3 0.09 0.07 0.15 -0.04 1.99 2.27 3df1U1 GLU 38 HG2 0.02 0.03 -0.05 -0.04 2.34 2.30 3df1U1 GLU 38 HG3 -0.01 -0.03 -0.42 -0.04 2.34 1.85 3df1U1 LYS 39 H 0.01 0.25 0.05 -0.55 8.42 8.17 3df1U1 LYS 39 HA -0.15 -0.01 0.36 -0.75 4.32 3.76 3df1U1 LYS 39 HB2 -0.59 -0.00 0.11 -0.04 1.87 1.35 3df1U1 LYS 39 HB3 -0.91 0.01 0.02 -0.04 1.79 0.87 3df1U1 LYS 39 HG2 -0.48 0.09 0.07 -0.04 1.46 1.10 3df1U1 LYS 39 HG3 -0.24 -0.03 0.10 -0.04 1.46 1.25 3df1U1 LYS 39 HD2 -0.03 0.03 0.08 -0.04 1.69 1.73 3df1U1 LYS 39 HD3 -0.02 -0.17 0.18 -0.04 1.68 1.63 3df1U1 LYS 39 HE2 0.19 -0.17 0.27 -0.04 2.99 3.24 3df1U1 LYS 39 HE3 0.12 0.05 0.11 -0.04 2.99 3.24 3df1U1 PRO 40 HA 0.02 0.06 0.51 -0.51 4.44 4.52 3df1U1 PRO 40 HB2 0.06 0.11 -0.06 -0.04 2.28 2.35 3df1U1 PRO 40 HB3 0.15 0.04 0.01 -0.04 2.02 2.18 3df1U1 PRO 40 HG2 0.06 -0.02 -0.11 -0.04 2.03 1.92 3df1U1 PRO 40 HG3 0.08 0.03 -0.11 -0.04 2.03 1.99 3df1U1 PRO 40 HD2 0.07 -0.08 -1.15 -0.04 3.68 2.48 3df1U1 PRO 40 HD3 0.23 0.01 -0.19 -0.04 3.65 3.65 3df1U1 THR 41 H 0.02 0.23 -0.11 -0.55 8.28 7.87 3df1U1 THR 41 HA 0.01 0.06 0.33 -0.75 4.39 4.04 3df1U1 THR 41 HB 0.01 0.01 0.12 -0.04 4.32 4.42 3df1U1 THR 41 HG23 0.02 -0.01 0.05 -0.04 1.22 1.25 3df1U1 THR 42 H -0.03 0.01 -1.29 -0.55 8.28 6.42 3df1U1 THR 42 HA -0.02 0.22 0.75 -0.75 4.39 4.58 3df1U1 THR 42 HB -0.03 0.01 -0.02 -0.04 4.32 4.23 3df1U1 THR 42 HG23 -0.01 0.01 -0.20 -0.04 1.22 0.98 3df1U1 GLU 43 H -0.09 0.09 0.14 -0.55 8.60 8.20 3df1U1 GLU 43 HA -0.08 0.02 0.37 -0.75 4.29 3.85 3df1U1 GLU 43 HB2 -0.17 -0.05 0.19 -0.04 2.09 2.02 3df1U1 GLU 43 HB3 -0.27 0.14 0.25 -0.04 1.99 2.07 3df1U1 GLU 43 HG2 -0.31 -0.02 -0.02 -0.04 2.34 1.95 3df1U1 GLU 43 HG3 -0.15 0.02 -0.24 -0.04 2.34 1.93 3df1U1 ARG 44 H -0.08 0.54 0.04 -0.55 8.46 8.41 3df1U1 ARG 44 HA -0.02 0.03 0.49 -0.75 4.34 4.09 3df1U1 ARG 44 HB2 0.01 0.20 0.33 -0.04 1.90 2.39 3df1U1 ARG 44 HB3 0.02 -0.01 0.02 -0.04 1.80 1.78 3df1U1 ARG 44 HG2 0.12 -0.03 0.00 -0.04 1.67 1.72 3df1U1 ARG 44 HG3 0.08 0.02 0.03 -0.04 1.67 1.75 3df1U1 ARG 44 HD2 -0.11 -0.01 -0.51 -0.04 3.22 2.54 3df1U1 ARG 44 HD3 0.22 0.00 -0.14 -0.04 3.22 3.26 3df1U1 LYS 45 H -0.02 0.30 -0.30 -0.55 8.42 7.85 3df1U1 LYS 45 HA -0.00 0.03 0.66 -0.75 4.32 4.25 3df1U1 LYS 45 HB2 -0.01 0.12 -0.10 -0.04 1.87 1.84 3df1U1 LYS 45 HB3 -0.00 -0.06 0.17 -0.04 1.79 1.85 3df1U1 LYS 45 HG2 0.00 -0.05 -0.02 -0.04 1.46 1.35 3df1U1 LYS 45 HG3 0.00 0.10 -0.06 -0.04 1.46 1.47 3df1U1 LYS 45 HD2 0.00 0.14 0.02 -0.04 1.69 1.82 3df1U1 LYS 45 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 3df1U1 LYS 45 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3df1U1 LYS 45 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 3df1U1 ARG 46 H -0.02 0.41 -0.63 -0.55 8.46 7.66 3df1U1 ARG 46 HA -0.01 0.12 0.78 -0.75 4.34 4.47 3df1U1 ARG 46 HB2 -0.03 0.19 0.06 -0.04 1.90 2.08 3df1U1 ARG 46 HB3 -0.02 -0.07 0.11 -0.04 1.80 1.79 3df1U1 ARG 46 HG2 -0.02 -0.03 -0.15 -0.04 1.67 1.43 3df1U1 ARG 46 HG3 -0.03 0.47 -0.39 -0.04 1.67 1.68 3df1U1 ARG 46 HD2 -0.04 0.03 -0.02 -0.04 3.22 3.15 3df1U1 ARG 46 HD3 -0.03 -0.01 -0.07 -0.04 3.22 3.07 3df1U1 ALA 47 H -0.01 0.34 -0.15 -0.55 8.40 8.03 3df1U1 ALA 47 HA -0.01 0.12 0.48 -0.75 4.34 4.17 3df1U1 ALA 47 HB3 -0.00 0.04 0.13 -0.04 1.41 1.53 3df1U1 LYS 48 H -0.00 0.24 -0.26 -0.55 8.42 7.84 3df1U1 LYS 48 HA -0.00 0.05 0.47 -0.75 4.32 4.08 3df1U1 LYS 48 HB2 -0.00 0.02 0.06 -0.04 1.87 1.91 3df1U1 LYS 48 HB3 -0.00 0.04 0.07 -0.04 1.79 1.86 3df1U1 LYS 48 HG2 -0.00 0.18 -0.02 -0.04 1.46 1.57 3df1U1 LYS 48 HG3 -0.00 0.05 -0.44 -0.04 1.46 1.02 3df1U1 LYS 48 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.55 3df1U1 LYS 48 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 3df1U1 LYS 48 HE2 -0.00 0.06 -0.01 -0.04 2.99 3.00 3df1U1 LYS 48 HE3 -0.00 -0.01 -0.09 -0.04 2.99 2.85 3df1U1 ALA 49 H -0.01 0.20 -0.56 -0.55 8.40 7.49 3df1U1 ALA 49 HA -0.00 0.04 0.33 -0.75 4.34 3.95 3df1U1 ALA 49 HB3 -0.01 0.08 0.10 -0.04 1.41 1.54 3df1U1 SER 50 H -0.00 0.15 -0.89 -0.55 8.46 7.17 3df1U1 SER 50 HA -0.00 0.22 0.82 -0.75 4.49 4.77 3df1U1 SER 50 HB2 -0.01 -0.02 -0.02 -0.04 3.95 3.86 3df1U1 SER 50 HB3 -0.00 0.14 0.12 -0.04 3.93 4.15 3df1U1 ALA 51 H -0.00 0.22 0.25 -0.55 8.40 8.32 3df1U1 ALA 51 HA -0.00 0.07 0.50 -0.75 4.34 4.15 3df1U1 ALA 51 HB3 -0.00 -0.03 0.08 -0.04 1.41 1.42 3df1U1 VAL 52 H -0.00 0.85 0.02 -0.55 8.24 8.56 3df1U1 VAL 52 HA -0.00 -0.01 0.34 -0.75 4.13 3.70 3df1U1 VAL 52 HB -0.00 -0.01 0.06 -0.04 2.12 2.13 3df1U1 VAL 52 HG13 -0.00 0.01 -0.25 -0.04 0.97 0.69 3df1U1 VAL 52 HG23 -0.00 -0.02 0.01 -0.04 0.95 0.90 3df1U1 LYS 53 H -0.00 0.20 -0.95 -0.55 8.42 7.11 3df1U1 LYS 53 HA -0.00 0.09 0.22 -0.75 4.32 3.87 3df1U1 LYS 53 HB2 -0.00 -0.03 -0.57 -0.04 1.87 1.23 3df1U1 LYS 53 HB3 -0.00 -0.01 -0.05 -0.04 1.79 1.69 3df1U1 LYS 53 HG2 -0.00 0.10 0.11 -0.04 1.46 1.63 3df1U1 LYS 53 HG3 -0.00 -0.06 -0.01 -0.04 1.46 1.35 3df1U1 LYS 53 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 3df1U1 LYS 53 HD3 -0.00 0.02 0.05 -0.04 1.68 1.70 3df1U1 LYS 53 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 3df1U1 LYS 53 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94