============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 14 1.000 -31.779 129.937 -63.193 -99.200 -91.000 HIS 37 0.900 -20.001 141.936 -63.819 -99.200 -91.000 HIS 41 0.900 -11.433 142.442 -65.700 -99.200 -91.000 PHE 42 1.000 -11.679 138.605 -69.105 -99.200 -91.000 HIS 45 0.900 -9.469 146.498 -67.244 -99.200 -91.000 HIS 49 0.900 -3.176 138.573 -73.228 -99.200 -91.000 HIS 50 0.900 -0.829 136.434 -66.816 -99.200 -91.000 TYR 68 0.840 -24.643 114.840 -66.314 -99.200 -91.000 TYR 77 0.840 -29.119 121.023 -74.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df3O1 SER 1 HA -0.04 -0.02 0.19 -0.75 4.49 3.86 3df3O1 SER 1 HB2 -0.03 -0.08 0.14 -0.04 3.95 3.94 3df3O1 SER 1 HB3 -0.02 0.02 0.02 -0.04 3.93 3.91 3df3O1 LEU 2 H -0.03 0.15 0.10 -0.55 8.37 8.04 3df3O1 LEU 2 HA -0.08 0.19 0.94 -0.75 4.35 4.66 3df3O1 LEU 2 HB2 -0.03 0.04 -0.08 -0.04 1.64 1.53 3df3O1 LEU 2 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.52 3df3O1 LEU 2 HG -0.03 0.01 -0.16 -0.04 1.64 1.42 3df3O1 LEU 2 HD13 -0.06 -0.03 0.05 -0.04 0.93 0.85 3df3O1 LEU 2 HD23 -0.01 0.04 -0.04 -0.04 0.89 0.84 3df3O1 SER 3 H -0.07 0.16 0.09 -0.55 8.46 8.10 3df3O1 SER 3 HA -0.04 0.11 0.44 -0.75 4.49 4.24 3df3O1 SER 3 HB2 -0.03 -0.20 0.13 -0.04 3.95 3.82 3df3O1 SER 3 HB3 -0.03 0.02 0.09 -0.04 3.93 3.98 3df3O1 THR 4 H -0.02 0.22 0.22 -0.55 8.28 8.15 3df3O1 THR 4 HA -0.01 0.10 0.35 -0.75 4.39 4.08 3df3O1 THR 4 HB -0.01 0.03 0.05 -0.04 4.32 4.35 3df3O1 THR 4 HG23 -0.01 0.03 0.12 -0.04 1.22 1.32 3df3O1 GLU 5 H -0.01 0.08 -0.19 -0.55 8.60 7.94 3df3O1 GLU 5 HA 0.00 0.08 0.39 -0.75 4.29 4.00 3df3O1 GLU 5 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 3df3O1 GLU 5 HB3 -0.00 -0.12 0.12 -0.04 1.99 1.94 3df3O1 GLU 5 HG2 0.00 0.04 -0.03 -0.04 2.34 2.31 3df3O1 GLU 5 HG3 0.00 -0.00 -0.16 -0.04 2.34 2.14 3df3O1 ALA 6 H -0.00 0.05 -0.06 -0.55 8.40 7.84 3df3O1 ALA 6 HA 0.02 0.03 0.32 -0.75 4.34 3.95 3df3O1 ALA 6 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 3df3O1 THR 7 H -0.00 0.74 -0.56 -0.55 8.28 7.90 3df3O1 THR 7 HA 0.01 0.02 0.35 -0.75 4.39 4.02 3df3O1 THR 7 HB -0.00 0.12 0.16 -0.04 4.32 4.56 3df3O1 THR 7 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.01 3df3O1 ALA 8 H 0.01 0.58 0.18 -0.55 8.40 8.62 3df3O1 ALA 8 HA 0.02 -0.06 0.41 -0.75 4.34 3.96 3df3O1 ALA 8 HB3 0.01 0.00 0.15 -0.04 1.41 1.52 3df3O1 LYS 9 H 0.02 0.78 -0.11 -0.55 8.42 8.55 3df3O1 LYS 9 HA 0.02 -0.03 0.35 -0.75 4.32 3.90 3df3O1 LYS 9 HB2 0.01 -0.06 -0.02 -0.04 1.87 1.76 3df3O1 LYS 9 HB3 0.02 0.02 0.04 -0.04 1.79 1.83 3df3O1 LYS 9 HG2 0.02 -0.04 -0.08 -0.04 1.46 1.31 3df3O1 LYS 9 HG3 0.03 0.07 -0.36 -0.04 1.46 1.16 3df3O1 LYS 9 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.60 3df3O1 LYS 9 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 3df3O1 LYS 9 HE2 -0.00 0.03 -0.10 -0.04 2.99 2.88 3df3O1 LYS 9 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 3df3O1 ILE 10 H 0.06 0.73 -0.07 -0.55 8.25 8.41 3df3O1 ILE 10 HA 0.16 -0.01 0.33 -0.75 4.18 3.91 3df3O1 ILE 10 HB 0.09 0.09 0.17 -0.04 1.89 2.20 3df3O1 ILE 10 HG12 0.07 -0.02 -0.16 -0.04 1.49 1.35 3df3O1 ILE 10 HG13 0.33 -0.05 0.01 -0.04 1.21 1.46 3df3O1 ILE 10 HG23 0.06 0.10 -0.01 -0.04 0.93 1.04 3df3O1 ILE 10 HD13 0.25 -0.01 -0.01 -0.04 0.88 1.08 3df3O1 VAL 11 H 0.07 0.41 -0.58 -0.55 8.24 7.60 3df3O1 VAL 11 HA 0.13 0.02 0.45 -0.75 4.13 3.98 3df3O1 VAL 11 HB 0.04 0.21 0.27 -0.04 2.12 2.61 3df3O1 VAL 11 HG13 0.05 -0.06 -0.16 -0.04 0.97 0.76 3df3O1 VAL 11 HG23 0.04 0.14 0.01 -0.04 0.95 1.09 3df3O1 SER 12 H 0.04 0.51 0.14 -0.55 8.46 8.60 3df3O1 SER 12 HA 0.02 -0.07 0.40 -0.75 4.49 4.09 3df3O1 SER 12 HB2 -0.01 0.03 0.07 -0.04 3.95 3.99 3df3O1 SER 12 HB3 0.01 -0.12 0.16 -0.04 3.93 3.94 3df3O1 GLU 13 H 0.00 0.28 -0.59 -0.55 8.60 7.75 3df3O1 GLU 13 HA -0.20 0.05 0.41 -0.75 4.29 3.79 3df3O1 GLU 13 HB2 -0.15 0.16 0.04 -0.04 2.09 2.09 3df3O1 GLU 13 HB3 -0.74 -0.03 0.02 -0.04 1.99 1.20 3df3O1 GLU 13 HG2 -0.14 -0.03 -0.01 -0.04 2.34 2.12 3df3O1 GLU 13 HG3 -0.06 0.11 -0.04 -0.04 2.34 2.31 3df3O1 PHE 14 H 0.15 0.41 -0.15 -0.55 8.34 8.19 3df3O1 PHE 14 HA 0.01 0.21 0.91 -0.75 4.62 4.99 3df3O1 PHE 14 HB2 0.01 -0.03 -0.06 -0.04 3.15 3.04 3df3O1 PHE 14 HB3 0.02 -0.15 -0.06 -0.04 3.06 2.82 3df3O1 PHE 14 HD2 0.01 0.21 0.03 -0.04 7.28 7.49 3df3O1 PHE 14 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.28 3df3O1 PHE 14 HZ 0.01 0.03 -0.06 -0.04 7.32 7.26 3df3O1 GLY 15 H 0.12 0.65 0.15 -0.55 8.43 8.80 3df3O1 GLY 15 HA2 0.08 -0.08 0.32 -0.51 4.01 3.83 3df3O1 GLY 15 HA3 0.06 -0.09 0.17 -0.51 4.01 3.64 3df3O1 ARG 16 H 0.05 0.05 0.14 -0.55 8.46 8.15 3df3O1 ARG 16 HA 0.04 0.14 0.40 -0.75 4.34 4.16 3df3O1 ARG 16 HB2 0.03 -0.02 -0.00 -0.04 1.90 1.86 3df3O1 ARG 16 HB3 0.03 0.04 0.16 -0.04 1.80 1.99 3df3O1 ARG 16 HG2 0.04 -0.09 0.17 -0.04 1.67 1.75 3df3O1 ARG 16 HG3 0.04 0.01 0.08 -0.04 1.67 1.75 3df3O1 ARG 16 HD2 0.06 0.12 0.05 -0.04 3.22 3.41 3df3O1 ARG 16 HD3 0.05 -0.14 0.08 -0.04 3.22 3.17 3df3O1 ASP 17 H 0.03 -0.16 -1.02 -0.55 8.40 6.70 3df3O1 ASP 17 HA 0.01 0.16 0.34 -0.75 4.63 4.39 3df3O1 ASP 17 HB2 0.01 0.00 0.08 -0.04 2.71 2.76 3df3O1 ASP 17 HB3 0.01 0.17 0.12 -0.04 2.70 2.96 3df3O1 ALA 18 H 0.01 0.26 0.02 -0.55 8.40 8.15 3df3O1 ALA 18 HA 0.01 0.08 0.64 -0.75 4.34 4.31 3df3O1 ALA 18 HB3 0.01 0.05 -0.06 -0.04 1.41 1.37 3df3O1 ASN 19 H 0.02 0.16 0.09 -0.55 8.53 8.25 3df3O1 ASN 19 HA 0.01 0.01 0.33 -0.75 4.76 4.36 3df3O1 ASN 19 HB2 0.01 -0.01 -0.17 -0.04 2.88 2.66 3df3O1 ASN 19 HB3 0.01 0.22 0.26 -0.04 2.79 3.24 3df3O1 ASN 19 HD21 0.01 -0.00 0.07 -0.04 7.03 7.06 3df3O1 ASN 19 HD22 0.01 0.05 0.12 -0.04 7.74 7.88 3df3O1 ASP 20 H 0.02 0.09 -0.24 -0.55 8.40 7.72 3df3O1 ASP 20 HA 0.02 0.25 0.80 -0.75 4.63 4.95 3df3O1 ASP 20 HB2 0.02 0.01 0.09 -0.04 2.71 2.78 3df3O1 ASP 20 HB3 0.02 0.17 -0.20 -0.04 2.70 2.65 3df3O1 THR 21 H 0.02 0.22 -0.14 -0.55 8.28 7.82 3df3O1 THR 21 HA 0.03 0.08 0.33 -0.75 4.39 4.07 3df3O1 THR 21 HB 0.01 0.09 -0.05 -0.04 4.32 4.33 3df3O1 THR 21 HG23 0.02 0.00 -0.01 -0.04 1.22 1.19 3df3O1 GLY 22 H 0.01 0.06 -0.20 -0.55 8.43 7.75 3df3O1 GLY 22 HA2 -0.00 0.08 0.27 -0.51 4.01 3.85 3df3O1 GLY 22 HA3 0.00 0.00 0.22 -0.51 4.01 3.72 3df3O1 SER 23 H 0.02 0.27 -0.72 -0.55 8.46 7.49 3df3O1 SER 23 HA 0.03 -0.03 0.32 -0.75 4.49 4.06 3df3O1 SER 23 HB2 0.04 0.04 0.16 -0.04 3.95 4.15 3df3O1 SER 23 HB3 0.05 0.02 0.04 -0.04 3.93 4.00 3df3O1 THR 24 H 0.05 0.09 0.17 -0.55 8.28 8.05 3df3O1 THR 24 HA 0.03 0.17 0.43 -0.75 4.39 4.26 3df3O1 THR 24 HB 0.12 0.05 0.03 -0.04 4.32 4.47 3df3O1 THR 24 HG23 0.16 0.03 0.07 -0.04 1.22 1.44 3df3O1 GLU 25 H 0.07 0.11 0.02 -0.55 8.60 8.26 3df3O1 GLU 25 HA 0.03 0.03 0.30 -0.75 4.29 3.89 3df3O1 GLU 25 HB2 0.11 0.09 -0.04 -0.04 2.09 2.21 3df3O1 GLU 25 HB3 0.08 0.05 0.04 -0.04 1.99 2.12 3df3O1 GLU 25 HG2 0.09 0.07 0.05 -0.04 2.34 2.51 3df3O1 GLU 25 HG3 0.08 -0.07 0.08 -0.04 2.34 2.40 3df3O1 VAL 26 H 0.05 -0.01 -0.60 -0.55 8.24 7.13 3df3O1 VAL 26 HA -0.00 0.01 0.25 -0.75 4.13 3.63 3df3O1 VAL 26 HB 0.03 0.36 0.02 -0.04 2.12 2.49 3df3O1 VAL 26 HG13 0.04 -0.05 -0.12 -0.04 0.97 0.79 3df3O1 VAL 26 HG23 0.10 -0.02 -0.11 -0.04 0.95 0.88 3df3O1 GLN 27 H -0.00 0.60 -0.08 -0.55 8.47 8.44 3df3O1 GLN 27 HA -0.02 -0.06 0.30 -0.75 4.36 3.83 3df3O1 GLN 27 HB2 -0.01 0.11 0.16 -0.04 2.15 2.37 3df3O1 GLN 27 HB3 -0.01 -0.08 -0.04 -0.04 2.02 1.84 3df3O1 GLN 27 HG2 -0.01 -0.06 0.00 -0.04 2.40 2.29 3df3O1 GLN 27 HG3 -0.01 0.28 -0.01 -0.04 2.39 2.62 3df3O1 GLN 27 HE21 -0.04 -0.07 -0.02 -0.04 6.97 6.80 3df3O1 GLN 27 HE22 -0.02 0.22 0.00 -0.04 7.69 7.85 3df3O1 VAL 28 H -0.04 0.34 -0.20 -0.55 8.24 7.79 3df3O1 VAL 28 HA -0.03 -0.02 0.34 -0.75 4.13 3.66 3df3O1 VAL 28 HB -0.10 0.12 0.18 -0.04 2.12 2.28 3df3O1 VAL 28 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 3df3O1 VAL 28 HG23 0.02 0.01 -0.02 -0.04 0.95 0.91 3df3O1 ALA 29 H -0.28 0.37 0.00 -0.55 8.40 7.95 3df3O1 ALA 29 HA -0.24 -0.00 0.34 -0.75 4.34 3.69 3df3O1 ALA 29 HB3 -0.82 0.02 0.06 -0.04 1.41 0.63 3df3O1 LEU 30 H -0.13 0.66 -0.08 -0.55 8.37 8.28 3df3O1 LEU 30 HA -0.02 -0.06 0.32 -0.75 4.35 3.84 3df3O1 LEU 30 HB2 -0.01 -0.02 0.01 -0.04 1.64 1.58 3df3O1 LEU 30 HB3 -0.03 0.16 0.03 -0.04 1.64 1.76 3df3O1 LEU 30 HG -0.00 -0.08 0.00 -0.04 1.64 1.52 3df3O1 LEU 30 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 3df3O1 LEU 30 HD23 -0.01 -0.00 -0.31 -0.04 0.89 0.52 3df3O1 LEU 31 H -0.05 0.71 -0.28 -0.55 8.37 8.21 3df3O1 LEU 31 HA -0.01 -0.06 0.55 -0.75 4.35 4.08 3df3O1 LEU 31 HB2 -0.02 0.27 0.25 -0.04 1.64 2.09 3df3O1 LEU 31 HB3 -0.00 -0.08 -0.03 -0.04 1.64 1.48 3df3O1 LEU 31 HG -0.00 -0.05 -0.06 -0.04 1.64 1.49 3df3O1 LEU 31 HD13 0.01 -0.03 0.01 -0.04 0.93 0.87 3df3O1 LEU 31 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 3df3O1 THR 32 H -0.04 0.87 0.19 -0.55 8.28 8.75 3df3O1 THR 32 HA 0.01 -0.06 0.35 -0.75 4.39 3.94 3df3O1 THR 32 HB -0.05 0.13 0.12 -0.04 4.32 4.48 3df3O1 THR 32 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 3df3O1 ALA 33 H -0.01 0.49 -0.56 -0.55 8.40 7.77 3df3O1 ALA 33 HA 0.04 0.02 0.36 -0.75 4.34 4.01 3df3O1 ALA 33 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3df3O1 GLN 34 H 0.01 0.31 0.06 -0.55 8.47 8.31 3df3O1 GLN 34 HA 0.03 -0.02 0.36 -0.75 4.36 3.98 3df3O1 GLN 34 HB2 0.03 0.09 0.01 -0.04 2.15 2.24 3df3O1 GLN 34 HB3 0.01 -0.02 0.08 -0.04 2.02 2.06 3df3O1 GLN 34 HG2 -0.02 -0.01 -0.12 -0.04 2.40 2.21 3df3O1 GLN 34 HG3 -0.02 -0.08 0.05 -0.04 2.39 2.29 3df3O1 GLN 34 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.87 3df3O1 GLN 34 HE22 -0.01 -0.11 -0.08 -0.04 7.69 7.44 3df3O1 ILE 35 H 0.05 0.36 -0.81 -0.55 8.25 7.31 3df3O1 ILE 35 HA 0.10 -0.02 0.44 -0.75 4.18 3.95 3df3O1 ILE 35 HB 0.04 0.17 0.19 -0.04 1.89 2.25 3df3O1 ILE 35 HG12 0.04 0.20 -0.07 -0.04 1.49 1.61 3df3O1 ILE 35 HG13 0.03 -0.06 -0.23 -0.04 1.21 0.91 3df3O1 ILE 35 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.78 3df3O1 ILE 35 HD13 0.06 -0.04 -0.13 -0.04 0.88 0.72 3df3O1 ASN 36 H 0.06 0.97 0.26 -0.55 8.53 9.28 3df3O1 ASN 36 HA 0.06 -0.00 0.48 -0.75 4.76 4.54 3df3O1 ASN 36 HB2 0.06 0.12 0.19 -0.04 2.88 3.20 3df3O1 ASN 36 HB3 0.05 -0.07 0.08 -0.04 2.79 2.81 3df3O1 ASN 36 HD21 0.02 0.04 0.03 -0.04 7.03 7.08 3df3O1 ASN 36 HD22 0.03 -0.03 0.01 -0.04 7.74 7.71 3df3O1 HIS 37 H 0.16 0.44 -0.38 -0.55 8.41 8.08 3df3O1 HIS 37 HA 0.03 0.11 0.71 -0.75 4.63 4.72 3df3O1 HIS 37 HB2 0.02 0.04 -0.01 -0.04 3.26 3.26 3df3O1 HIS 37 HB3 0.01 0.02 0.06 -0.04 3.20 3.25 3df3O1 HIS 37 HD2 0.01 0.01 -0.00 -0.04 6.97 6.94 3df3O1 HIS 37 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 3df3O1 LEU 38 H 0.16 0.71 0.05 -0.55 8.37 8.75 3df3O1 LEU 38 HA 0.07 -0.07 0.41 -0.75 4.35 4.01 3df3O1 LEU 38 HB2 0.19 0.33 0.29 -0.04 1.64 2.41 3df3O1 LEU 38 HB3 0.31 -0.08 -0.02 -0.04 1.64 1.81 3df3O1 LEU 38 HG -0.19 -0.09 0.06 -0.04 1.64 1.38 3df3O1 LEU 38 HD13 0.02 0.03 0.11 -0.04 0.93 1.05 3df3O1 LEU 38 HD23 0.22 -0.00 -0.02 -0.04 0.89 1.04 3df3O1 GLN 39 H 0.12 0.32 -0.64 -0.55 8.47 7.72 3df3O1 GLN 39 HA 0.19 -0.01 0.30 -0.75 4.36 4.08 3df3O1 GLN 39 HB2 0.03 0.11 0.01 -0.04 2.15 2.25 3df3O1 GLN 39 HB3 0.05 -0.05 0.01 -0.04 2.02 1.99 3df3O1 GLN 39 HG2 0.10 0.23 0.09 -0.04 2.40 2.78 3df3O1 GLN 39 HG3 0.05 0.10 0.11 -0.04 2.39 2.60 3df3O1 GLN 39 HE21 0.04 -0.06 -0.02 -0.04 6.97 6.89 3df3O1 GLN 39 HE22 0.05 0.04 -0.07 -0.04 7.69 7.67 3df3O1 GLY 40 H -0.05 0.53 -0.25 -0.55 8.43 8.12 3df3O1 GLY 40 HA2 -0.02 0.02 0.45 -0.51 4.01 3.96 3df3O1 GLY 40 HA3 -0.08 0.04 0.33 -0.51 4.01 3.79 3df3O1 HIS 41 H 0.05 0.19 0.02 -0.55 8.41 8.12 3df3O1 HIS 41 HA 0.05 -0.03 0.38 -0.75 4.63 4.27 3df3O1 HIS 41 HB2 -0.08 -0.05 0.12 -0.04 3.26 3.21 3df3O1 HIS 41 HB3 -0.26 0.07 0.20 -0.04 3.20 3.18 3df3O1 HIS 41 HD2 -1.30 0.01 -0.09 -0.04 6.97 5.55 3df3O1 HIS 41 HE1 -0.45 -0.05 -0.02 -0.04 7.75 7.18 3df3O1 PHE 42 H 0.01 0.75 -0.21 -0.55 8.34 8.34 3df3O1 PHE 42 HA -0.20 -0.01 0.60 -0.75 4.62 4.26 3df3O1 PHE 42 HB2 0.02 0.09 0.01 -0.04 3.15 3.23 3df3O1 PHE 42 HB3 -0.01 -0.04 -0.03 -0.04 3.06 2.94 3df3O1 PHE 42 HD2 -0.01 -0.00 -0.11 -0.04 7.28 7.12 3df3O1 PHE 42 HE2 0.09 0.00 -0.08 -0.04 7.38 7.36 3df3O1 PHE 42 HZ 0.11 0.16 -0.57 -0.04 7.32 6.97 3df3O1 ALA 43 H 0.09 0.63 0.03 -0.55 8.40 8.60 3df3O1 ALA 43 HA 0.04 -0.08 0.42 -0.75 4.34 3.97 3df3O1 ALA 43 HB3 0.01 0.01 0.16 -0.04 1.41 1.54 3df3O1 GLU 44 H -0.03 0.40 -0.43 -0.55 8.60 7.99 3df3O1 GLU 44 HA -0.15 0.05 0.65 -0.75 4.29 4.09 3df3O1 GLU 44 HB2 -0.14 0.00 0.03 -0.04 2.09 1.94 3df3O1 GLU 44 HB3 -0.32 0.10 0.03 -0.04 1.99 1.76 3df3O1 GLU 44 HG2 -0.75 -0.12 0.08 -0.04 2.34 1.51 3df3O1 GLU 44 HG3 -0.25 -0.00 0.07 -0.04 2.34 2.12 3df3O1 HIS 45 H -0.30 0.10 0.09 -0.55 8.41 7.76 3df3O1 HIS 45 HA -0.04 -0.02 0.42 -0.75 4.63 4.23 3df3O1 HIS 45 HB2 -0.16 0.21 0.34 -0.04 3.26 3.61 3df3O1 HIS 45 HB3 -0.06 -0.12 0.03 -0.04 3.20 3.01 3df3O1 HIS 45 HD2 -0.01 -0.03 0.01 -0.04 6.97 6.89 3df3O1 HIS 45 HE1 0.09 -0.03 -0.00 -0.04 7.75 7.76 3df3O1 LYS 46 H 0.08 1.01 0.12 -0.55 8.42 9.07 3df3O1 LYS 46 HA 0.06 0.21 0.41 -0.75 4.32 4.24 3df3O1 LYS 46 HB2 -0.00 0.11 -0.20 -0.04 1.87 1.73 3df3O1 LYS 46 HB3 0.00 -0.09 -0.02 -0.04 1.79 1.64 3df3O1 LYS 46 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.38 3df3O1 LYS 46 HG3 0.01 0.25 -0.33 -0.04 1.46 1.34 3df3O1 LYS 46 HD2 -0.01 -0.08 -0.12 -0.04 1.69 1.45 3df3O1 LYS 46 HD3 0.00 -0.09 -0.04 -0.04 1.68 1.51 3df3O1 LYS 46 HE2 0.00 -0.09 0.03 -0.04 2.99 2.90 3df3O1 LYS 46 HE3 -0.01 0.59 0.14 -0.04 2.99 3.67 3df3O1 LYS 47 H -0.03 0.80 -0.08 -0.55 8.42 8.55 3df3O1 LYS 47 HA -0.49 0.11 0.52 -0.75 4.32 3.71 3df3O1 LYS 47 HB2 -0.07 0.05 0.10 -0.04 1.87 1.91 3df3O1 LYS 47 HB3 -0.17 -0.07 0.23 -0.04 1.79 1.74 3df3O1 LYS 47 HG2 -0.04 -0.00 0.03 -0.04 1.46 1.41 3df3O1 LYS 47 HG3 -0.03 0.12 0.11 -0.04 1.46 1.62 3df3O1 LYS 47 HD2 0.00 0.01 0.06 -0.04 1.69 1.72 3df3O1 LYS 47 HD3 0.03 -0.04 0.07 -0.04 1.68 1.69 3df3O1 LYS 47 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 3df3O1 LYS 47 HE3 0.03 -0.01 0.03 -0.04 2.99 3.00 3df3O1 ASP 48 H -0.02 0.21 -1.03 -0.55 8.40 7.01 3df3O1 ASP 48 HA 0.02 0.09 0.50 -0.75 4.63 4.48 3df3O1 ASP 48 HB2 -0.01 0.05 -0.01 -0.04 2.71 2.70 3df3O1 ASP 48 HB3 0.24 0.08 0.07 -0.04 2.70 3.06 3df3O1 HIS 49 H -0.23 0.59 -0.46 -0.55 8.41 7.77 3df3O1 HIS 49 HA 0.04 0.10 0.32 -0.75 4.63 4.33 3df3O1 HIS 49 HB2 0.15 -0.04 0.13 -0.04 3.26 3.46 3df3O1 HIS 49 HB3 -0.01 0.01 0.00 -0.04 3.20 3.16 3df3O1 HIS 49 HD2 0.08 -0.01 0.08 -0.04 6.97 7.07 3df3O1 HIS 49 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 3df3O1 HIS 50 H 0.58 0.17 -0.07 -0.55 8.41 8.55 3df3O1 HIS 50 HA 0.08 0.06 0.37 -0.75 4.63 4.39 3df3O1 HIS 50 HB2 0.07 -0.00 0.03 -0.04 3.26 3.32 3df3O1 HIS 50 HB3 0.06 0.04 0.01 -0.04 3.20 3.27 3df3O1 HIS 50 HD2 0.04 0.02 0.02 -0.04 6.97 7.00 3df3O1 HIS 50 HE1 0.07 0.03 0.03 -0.04 7.75 7.85 3df3O1 SER 51 H 0.26 0.19 -0.40 -0.55 8.46 7.97 3df3O1 SER 51 HA 0.19 0.04 0.49 -0.75 4.49 4.46 3df3O1 SER 51 HB2 0.45 0.19 0.07 -0.04 3.95 4.62 3df3O1 SER 51 HB3 0.28 -0.00 0.02 -0.04 3.93 4.19 3df3O1 ARG 52 H 0.21 0.42 -0.17 -0.55 8.46 8.37 3df3O1 ARG 52 HA -0.34 0.01 0.40 -0.75 4.34 3.65 3df3O1 ARG 52 HB2 -0.11 0.04 0.12 -0.04 1.90 1.91 3df3O1 ARG 52 HB3 0.00 0.15 0.18 -0.04 1.80 2.09 3df3O1 ARG 52 HG2 -0.10 0.00 -0.02 -0.04 1.67 1.52 3df3O1 ARG 52 HG3 -0.15 -0.12 -0.08 -0.04 1.67 1.28 3df3O1 ARG 52 HD2 -0.29 -0.01 -0.00 -0.04 3.22 2.88 3df3O1 ARG 52 HD3 -0.81 -0.04 0.04 -0.04 3.22 2.37 3df3O1 ARG 53 H 0.06 0.40 -0.22 -0.55 8.46 8.14 3df3O1 ARG 53 HA 0.00 -0.01 0.33 -0.75 4.34 3.90 3df3O1 ARG 53 HB2 0.05 0.38 0.18 -0.04 1.90 2.47 3df3O1 ARG 53 HB3 0.03 -0.02 -0.04 -0.04 1.80 1.73 3df3O1 ARG 53 HG2 -0.03 -0.02 0.03 -0.04 1.67 1.61 3df3O1 ARG 53 HG3 -0.04 -0.00 0.04 -0.04 1.67 1.63 3df3O1 ARG 53 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 3df3O1 ARG 53 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.15 3df3O1 GLY 54 H 0.10 0.28 -0.22 -0.55 8.43 8.05 3df3O1 GLY 54 HA2 0.05 -0.02 0.38 -0.51 4.01 3.92 3df3O1 GLY 54 HA3 0.09 0.07 0.31 -0.51 4.01 3.97 3df3O1 LEU 55 H 0.17 0.39 -0.19 -0.55 8.37 8.19 3df3O1 LEU 55 HA 0.13 0.01 0.40 -0.75 4.35 4.13 3df3O1 LEU 55 HB2 0.43 0.01 0.13 -0.04 1.64 2.17 3df3O1 LEU 55 HB3 -0.04 0.11 0.26 -0.04 1.64 1.93 3df3O1 LEU 55 HG 0.04 -0.05 -0.19 -0.04 1.64 1.40 3df3O1 LEU 55 HD13 0.28 0.00 0.02 -0.04 0.93 1.19 3df3O1 LEU 55 HD23 -0.23 -0.00 -0.03 -0.04 0.89 0.59 3df3O1 LEU 56 H -0.01 0.72 0.09 -0.55 8.37 8.62 3df3O1 LEU 56 HA -0.01 -0.02 0.37 -0.75 4.35 3.93 3df3O1 LEU 56 HB2 -0.02 0.10 0.08 -0.04 1.64 1.75 3df3O1 LEU 56 HB3 -0.02 -0.03 -0.04 -0.04 1.64 1.51 3df3O1 LEU 56 HG -0.04 -0.03 0.02 -0.04 1.64 1.56 3df3O1 LEU 56 HD13 -0.09 0.02 -0.00 -0.04 0.93 0.81 3df3O1 LEU 56 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 3df3O1 ARG 57 H 0.02 0.72 -0.28 -0.55 8.46 8.36 3df3O1 ARG 57 HA 0.01 -0.02 0.44 -0.75 4.34 4.01 3df3O1 ARG 57 HB2 0.01 0.01 0.08 -0.04 1.90 1.97 3df3O1 ARG 57 HB3 0.02 0.12 0.21 -0.04 1.80 2.11 3df3O1 ARG 57 HG2 0.01 -0.06 -0.03 -0.04 1.67 1.54 3df3O1 ARG 57 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.58 3df3O1 ARG 57 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 3df3O1 ARG 57 HD3 0.01 -0.00 -0.43 -0.04 3.22 2.76 3df3O1 MET 58 H 0.03 0.72 0.10 -0.55 8.47 8.77 3df3O1 MET 58 HA 0.01 -0.04 0.40 -0.75 4.52 4.15 3df3O1 MET 58 HB2 0.02 -0.06 0.05 -0.04 2.15 2.12 3df3O1 MET 58 HB3 0.03 -0.03 0.13 -0.04 2.03 2.12 3df3O1 MET 58 HG2 0.05 0.32 0.41 -0.04 2.63 3.38 3df3O1 MET 58 HG3 0.05 -0.04 -0.06 -0.04 2.56 2.47 3df3O1 MET 58 HE3 0.04 -0.03 -0.09 -0.04 2.10 1.97 3df3O1 VAL 59 H 0.02 0.71 -0.31 -0.55 8.24 8.12 3df3O1 VAL 59 HA 0.02 0.00 0.39 -0.75 4.13 3.79 3df3O1 VAL 59 HB 0.01 0.11 0.17 -0.04 2.12 2.37 3df3O1 VAL 59 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.75 3df3O1 VAL 59 HG23 0.03 0.05 -0.08 -0.04 0.95 0.90 3df3O1 SER 60 H 0.01 0.71 0.03 -0.55 8.46 8.65 3df3O1 SER 60 HA 0.01 -0.04 0.43 -0.75 4.49 4.13 3df3O1 SER 60 HB2 0.00 -0.09 0.07 -0.04 3.95 3.89 3df3O1 SER 60 HB3 -0.00 0.03 0.17 -0.04 3.93 4.09 3df3O1 GLN 61 H 0.01 0.53 -0.31 -0.55 8.47 8.15 3df3O1 GLN 61 HA 0.00 -0.03 0.32 -0.75 4.36 3.90 3df3O1 GLN 61 HB2 0.00 0.15 0.12 -0.04 2.15 2.38 3df3O1 GLN 61 HB3 0.00 0.08 -0.02 -0.04 2.02 2.04 3df3O1 GLN 61 HG2 -0.01 -0.03 -0.04 -0.04 2.40 2.28 3df3O1 GLN 61 HG3 -0.01 -0.04 0.00 -0.04 2.39 2.31 3df3O1 GLN 61 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.86 3df3O1 GLN 61 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.62 3df3O1 ARG 62 H 0.01 0.53 -0.29 -0.55 8.46 8.16 3df3O1 ARG 62 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 3df3O1 ARG 62 HB2 0.01 0.07 0.13 -0.04 1.90 2.07 3df3O1 ARG 62 HB3 0.02 0.19 0.19 -0.04 1.80 2.16 3df3O1 ARG 62 HG2 0.03 -0.06 -0.17 -0.04 1.67 1.43 3df3O1 ARG 62 HG3 0.01 -0.08 0.03 -0.04 1.67 1.59 3df3O1 ARG 62 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.11 3df3O1 ARG 62 HD3 0.00 0.04 -0.01 -0.04 3.22 3.20 3df3O1 ARG 63 H 0.02 0.41 -0.14 -0.55 8.46 8.20 3df3O1 ARG 63 HA 0.04 -0.02 0.42 -0.75 4.34 4.02 3df3O1 ARG 63 HB2 0.02 0.01 0.15 -0.04 1.90 2.04 3df3O1 ARG 63 HB3 0.01 0.23 0.26 -0.04 1.80 2.26 3df3O1 ARG 63 HG2 0.01 0.02 0.00 -0.04 1.67 1.66 3df3O1 ARG 63 HG3 0.01 -0.04 -0.22 -0.04 1.67 1.38 3df3O1 ARG 63 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 3df3O1 ARG 63 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 3df3O1 LYS 64 H 0.01 0.59 0.02 -0.55 8.42 8.49 3df3O1 LYS 64 HA 0.02 -0.04 0.32 -0.75 4.32 3.87 3df3O1 LYS 64 HB2 0.00 0.12 0.05 -0.04 1.87 2.00 3df3O1 LYS 64 HB3 0.00 -0.05 0.07 -0.04 1.79 1.78 3df3O1 LYS 64 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 3df3O1 LYS 64 HG3 0.01 0.12 0.09 -0.04 1.46 1.63 3df3O1 LYS 64 HD2 -0.00 -0.03 -0.09 -0.04 1.69 1.53 3df3O1 LYS 64 HD3 -0.00 0.00 -0.14 -0.04 1.68 1.50 3df3O1 LYS 64 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3df3O1 LYS 64 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3df3O1 LEU 65 H 0.03 0.29 -1.02 -0.55 8.37 7.12 3df3O1 LEU 65 HA 0.03 0.03 0.68 -0.75 4.35 4.34 3df3O1 LEU 65 HB2 0.02 0.28 0.21 -0.04 1.64 2.10 3df3O1 LEU 65 HB3 0.04 -0.07 0.01 -0.04 1.64 1.57 3df3O1 LEU 65 HG -0.00 -0.03 -0.08 -0.04 1.64 1.49 3df3O1 LEU 65 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 3df3O1 LEU 65 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.76 3df3O1 LEU 66 H 0.06 0.78 0.30 -0.55 8.37 8.96 3df3O1 LEU 66 HA 0.13 -0.04 0.46 -0.75 4.35 4.16 3df3O1 LEU 66 HB2 0.10 0.08 0.22 -0.04 1.64 1.99 3df3O1 LEU 66 HB3 0.28 -0.06 -0.01 -0.04 1.64 1.81 3df3O1 LEU 66 HG 0.08 0.11 0.04 -0.04 1.64 1.83 3df3O1 LEU 66 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.94 3df3O1 LEU 66 HD23 0.16 -0.02 -0.01 -0.04 0.89 0.98 3df3O1 ASP 67 H 0.01 0.80 0.01 -0.55 8.40 8.67 3df3O1 ASP 67 HA -0.17 0.00 0.31 -0.75 4.63 4.01 3df3O1 ASP 67 HB2 0.01 0.07 -0.01 -0.04 2.71 2.73 3df3O1 ASP 67 HB3 -0.03 -0.01 -0.08 -0.04 2.70 2.53 3df3O1 TYR 68 H 0.12 0.29 -0.53 -0.55 8.29 7.62 3df3O1 TYR 68 HA -0.05 0.02 0.36 -0.75 4.56 4.14 3df3O1 TYR 68 HB2 -0.02 0.08 0.14 -0.04 3.06 3.22 3df3O1 TYR 68 HB3 -0.02 0.25 0.19 -0.04 2.98 3.36 3df3O1 TYR 68 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.08 3df3O1 TYR 68 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.76 3df3O1 LEU 69 H 0.12 0.48 -0.06 -0.55 8.37 8.36 3df3O1 LEU 69 HA -0.12 -0.03 0.33 -0.75 4.35 3.78 3df3O1 LEU 69 HB2 0.13 0.10 0.15 -0.04 1.64 1.99 3df3O1 LEU 69 HB3 0.13 0.08 0.09 -0.04 1.64 1.89 3df3O1 LEU 69 HG 0.15 0.00 -0.10 -0.04 1.64 1.65 3df3O1 LEU 69 HD13 0.08 -0.06 -0.04 -0.04 0.93 0.87 3df3O1 LEU 69 HD23 0.12 -0.01 -0.00 -0.04 0.89 0.95 3df3O1 LYS 70 H -0.32 0.64 -0.23 -0.55 8.42 7.95 3df3O1 LYS 70 HA -0.22 -0.06 0.27 -0.75 4.32 3.56 3df3O1 LYS 70 HB2 -1.94 -0.04 0.04 -0.04 1.87 -0.12 3df3O1 LYS 70 HB3 -0.54 0.17 0.05 -0.04 1.79 1.43 3df3O1 LYS 70 HG2 -0.24 0.01 -0.05 -0.04 1.46 1.15 3df3O1 LYS 70 HG3 -0.29 -0.06 0.08 -0.04 1.46 1.14 3df3O1 LYS 70 HD2 -0.50 -0.02 -0.03 -0.04 1.69 1.10 3df3O1 LYS 70 HD3 -0.29 0.02 -0.04 -0.04 1.68 1.33 3df3O1 LYS 70 HE2 -0.07 0.00 -0.01 -0.04 2.99 2.87 3df3O1 LYS 70 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 3df3O1 ARG 71 H -0.25 0.46 -0.52 -0.55 8.46 7.60 3df3O1 ARG 71 HA -0.13 0.07 0.74 -0.75 4.34 4.27 3df3O1 ARG 71 HB2 -0.21 0.11 0.20 -0.04 1.90 1.96 3df3O1 ARG 71 HB3 -0.12 -0.09 0.04 -0.04 1.80 1.59 3df3O1 ARG 71 HG2 -0.09 -0.07 -0.02 -0.04 1.67 1.45 3df3O1 ARG 71 HG3 -0.13 0.32 -0.01 -0.04 1.67 1.81 3df3O1 ARG 71 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.07 3df3O1 ARG 71 HD3 -0.04 -0.06 -0.08 -0.04 3.22 3.00 3df3O1 LYS 72 H -0.38 0.53 0.05 -0.55 8.42 8.06 3df3O1 LYS 72 HA -0.16 0.19 0.95 -0.75 4.32 4.55 3df3O1 LYS 72 HB2 -0.78 0.04 0.06 -0.04 1.87 1.15 3df3O1 LYS 72 HB3 -0.22 -0.06 0.21 -0.04 1.79 1.68 3df3O1 LYS 72 HG2 -0.28 0.00 -0.15 -0.04 1.46 0.99 3df3O1 LYS 72 HG3 -0.19 -0.04 0.01 -0.04 1.46 1.19 3df3O1 LYS 72 HD2 -0.06 -0.04 0.08 -0.04 1.69 1.63 3df3O1 LYS 72 HD3 -0.09 0.10 0.08 -0.04 1.68 1.72 3df3O1 LYS 72 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 3df3O1 LYS 72 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 3df3O1 ASP 73 H -0.12 0.24 -0.40 -0.55 8.40 7.56 3df3O1 ASP 73 HA -0.03 -0.02 0.36 -0.75 4.63 4.19 3df3O1 ASP 73 HB2 -0.04 0.45 0.37 -0.04 2.71 3.45 3df3O1 ASP 73 HB3 -0.02 -0.04 0.07 -0.04 2.70 2.67 3df3O1 VAL 74 H -0.01 0.22 0.10 -0.55 8.24 7.99 3df3O1 VAL 74 HA 0.08 0.10 0.42 -0.75 4.13 3.97 3df3O1 VAL 74 HB 0.03 -0.03 0.05 -0.04 2.12 2.13 3df3O1 VAL 74 HG13 0.08 0.01 0.08 -0.04 0.97 1.10 3df3O1 VAL 74 HG23 -0.01 0.07 0.12 -0.04 0.95 1.09 3df3O1 ALA 75 H 0.03 0.02 -0.44 -0.55 8.40 7.46 3df3O1 ALA 75 HA 0.03 0.11 0.37 -0.75 4.34 4.10 3df3O1 ALA 75 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 3df3O1 ARG 76 H 0.04 0.13 0.02 -0.55 8.46 8.10 3df3O1 ARG 76 HA 0.04 0.04 0.36 -0.75 4.34 4.04 3df3O1 ARG 76 HB2 0.06 0.06 0.14 -0.04 1.90 2.12 3df3O1 ARG 76 HB3 0.07 -0.01 -0.04 -0.04 1.80 1.79 3df3O1 ARG 76 HG2 0.06 0.03 0.09 -0.04 1.67 1.80 3df3O1 ARG 76 HG3 0.04 0.00 0.09 -0.04 1.67 1.77 3df3O1 ARG 76 HD2 0.07 -0.10 0.06 -0.04 3.22 3.21 3df3O1 ARG 76 HD3 0.05 0.04 0.06 -0.04 3.22 3.33 3df3O1 TYR 77 H 0.16 0.37 -0.45 -0.55 8.29 7.82 3df3O1 TYR 77 HA 0.01 -0.03 0.32 -0.75 4.56 4.10 3df3O1 TYR 77 HB2 -0.01 -0.03 -0.28 -0.04 3.06 2.70 3df3O1 TYR 77 HB3 -0.01 0.11 0.03 -0.04 2.98 3.07 3df3O1 TYR 77 HD2 0.00 0.00 0.02 -0.04 7.15 7.13 3df3O1 TYR 77 HE2 0.00 -0.02 -0.06 -0.04 6.85 6.73 3df3O1 THR 78 H 0.07 0.52 0.02 -0.55 8.28 8.34 3df3O1 THR 78 HA -0.39 -0.03 0.33 -0.75 4.39 3.55 3df3O1 THR 78 HB -0.05 -0.05 0.08 -0.04 4.32 4.25 3df3O1 THR 78 HG23 0.06 0.01 0.12 -0.04 1.22 1.37 3df3O1 ARG 79 H -0.03 0.30 -0.71 -0.55 8.46 7.46 3df3O1 ARG 79 HA -0.02 0.05 0.56 -0.75 4.34 4.17 3df3O1 ARG 79 HB2 0.02 0.08 0.23 -0.04 1.90 2.19 3df3O1 ARG 79 HB3 0.02 -0.04 0.02 -0.04 1.80 1.77 3df3O1 ARG 79 HG2 0.00 -0.02 -0.06 -0.04 1.67 1.55 3df3O1 ARG 79 HG3 0.01 0.27 -0.14 -0.04 1.67 1.77 3df3O1 ARG 79 HD2 0.03 -0.06 -0.07 -0.04 3.22 3.08 3df3O1 ARG 79 HD3 0.02 0.02 -0.03 -0.04 3.22 3.18 3df3O1 LEU 80 H 0.01 0.58 0.22 -0.55 8.37 8.63 3df3O1 LEU 80 HA 0.07 -0.01 0.35 -0.75 4.35 4.00 3df3O1 LEU 80 HB2 0.04 -0.03 0.16 -0.04 1.64 1.77 3df3O1 LEU 80 HB3 -0.01 0.07 0.15 -0.04 1.64 1.82 3df3O1 LEU 80 HG -0.06 0.00 -0.00 -0.04 1.64 1.53 3df3O1 LEU 80 HD13 -0.02 -0.03 0.05 -0.04 0.93 0.90 3df3O1 LEU 80 HD23 -0.04 -0.01 -0.31 -0.04 0.89 0.50 3df3O1 ILE 81 H -0.15 0.44 -0.31 -0.55 8.25 7.69 3df3O1 ILE 81 HA -0.07 -0.07 0.26 -0.75 4.18 3.55 3df3O1 ILE 81 HB -0.18 0.14 -0.01 -0.04 1.89 1.80 3df3O1 ILE 81 HG12 -0.28 -0.11 -0.06 -0.04 1.49 1.00 3df3O1 ILE 81 HG13 -0.39 0.23 0.02 -0.04 1.21 1.03 3df3O1 ILE 81 HG23 -0.09 -0.03 -0.23 -0.04 0.93 0.54 3df3O1 ILE 81 HD13 -1.06 -0.03 -0.14 -0.04 0.88 -0.39 3df3O1 GLU 82 H -0.06 0.45 -0.16 -0.55 8.60 8.28 3df3O1 GLU 82 HA -0.02 0.01 0.45 -0.75 4.29 3.98 3df3O1 GLU 82 HB2 -0.02 -0.01 0.18 -0.04 2.09 2.20 3df3O1 GLU 82 HB3 -0.01 0.28 0.29 -0.04 1.99 2.51 3df3O1 GLU 82 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.27 3df3O1 GLU 82 HG3 0.01 -0.00 -0.19 -0.04 2.34 2.12 3df3O1 ARG 83 H 0.04 0.28 -0.02 -0.55 8.46 8.21 3df3O1 ARG 83 HA 0.05 0.01 0.38 -0.75 4.34 4.03 3df3O1 ARG 83 HB2 0.18 0.05 0.06 -0.04 1.90 2.15 3df3O1 ARG 83 HB3 0.20 -0.02 0.06 -0.04 1.80 2.00 3df3O1 ARG 83 HG2 0.04 -0.01 0.04 -0.04 1.67 1.70 3df3O1 ARG 83 HG3 0.05 -0.02 0.03 -0.04 1.67 1.69 3df3O1 ARG 83 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 3df3O1 ARG 83 HD3 0.14 -0.03 -0.03 -0.04 3.22 3.26 3df3O1 LEU 84 H 0.02 0.37 -0.59 -0.55 8.37 7.63 3df3O1 LEU 84 HA 0.04 0.14 0.86 -0.75 4.35 4.64 3df3O1 LEU 84 HB2 -0.02 0.06 -0.02 -0.04 1.64 1.61 3df3O1 LEU 84 HB3 -0.02 -0.07 0.05 -0.04 1.64 1.56 3df3O1 LEU 84 HG -0.06 0.01 -0.06 -0.04 1.64 1.49 3df3O1 LEU 84 HD13 -0.04 -0.00 -0.19 -0.04 0.93 0.66 3df3O1 LEU 84 HD23 -0.15 -0.05 -0.10 -0.04 0.89 0.56 3df3O1 GLY 85 H 0.01 0.51 -0.03 -0.55 8.43 8.38 3df3O1 GLY 85 HA2 -0.00 0.01 0.39 -0.51 4.01 3.90 3df3O1 GLY 85 HA3 0.01 -0.05 0.38 -0.51 4.01 3.83 3df3O1 LEU 86 H -0.02 0.38 -0.08 -0.55 8.37 8.11 3df3O1 LEU 86 HA 0.00 0.18 0.66 -0.75 4.35 4.44 3df3O1 LEU 86 HB2 -0.03 -0.05 -0.00 -0.04 1.64 1.52 3df3O1 LEU 86 HB3 0.00 -0.20 0.12 -0.04 1.64 1.52 3df3O1 LEU 86 HG -0.01 0.10 -0.30 -0.04 1.64 1.38 3df3O1 LEU 86 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.73 3df3O1 LEU 86 HD23 0.00 0.01 -0.05 -0.04 0.89 0.80 3df3O1 ARG 87 H 0.01 0.07 0.08 -0.55 8.46 8.07 3df3O1 ARG 87 HA 0.02 -0.03 0.32 -0.75 4.34 3.90 3df3O1 ARG 87 HB2 -0.01 -0.07 -0.14 -0.04 1.90 1.64 3df3O1 ARG 87 HB3 -0.02 0.28 0.12 -0.04 1.80 2.14 3df3O1 ARG 87 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 3df3O1 ARG 87 HG3 0.01 -0.00 0.01 -0.04 1.67 1.65 3df3O1 ARG 87 HD2 0.07 -0.01 -0.02 -0.04 3.22 3.22 3df3O1 ARG 87 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.19 3df3O1 ARG 88 H 0.01 0.06 -0.06 -0.55 8.46 7.92 3df3O1 ARG 88 HA 0.01 0.02 0.14 -0.75 4.34 3.76 3df3O1 ARG 88 HB2 0.01 0.26 -0.13 -0.04 1.90 2.00 3df3O1 ARG 88 HB3 0.01 0.00 0.05 -0.04 1.80 1.82 3df3O1 ARG 88 HG2 0.01 -0.10 -0.17 -0.04 1.67 1.37 3df3O1 ARG 88 HG3 0.01 0.02 -0.10 -0.04 1.67 1.56 3df3O1 ARG 88 HD2 0.01 0.01 -0.02 -0.04 3.22 3.17 3df3O1 ARG 88 HD3 0.01 0.03 0.01 -0.04 3.22 3.23