============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 41 1.040 24.209 13.708 81.132 -99.200 -91.000 TRP6 41 1.020 25.644 11.967 80.442 -99.200 -91.000 HIS 59 0.900 29.698 7.016 87.925 -99.200 -91.000 PHE 61 1.000 19.207 5.810 83.291 -99.200 -91.000 HIS 63 0.900 29.341 3.652 78.648 -99.200 -91.000 PHE 65 1.000 19.581 7.948 78.639 -99.200 -91.000 TRP 66 1.040 28.450 10.441 77.459 -99.200 -91.000 TRP6 66 1.020 29.907 10.093 79.303 -99.200 -91.000 HIS 73 0.900 28.352 12.127 65.538 -99.200 -91.000 HIS 77 0.900 28.186 12.915 60.385 -99.200 -91.000 HIS 102 0.900 13.797 0.467 77.053 -99.200 -91.000 TYR 105 0.840 20.552 0.248 84.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m79B1 ALA 1 HA -0.00 -0.00 0.14 -0.75 4.34 3.72 3m79B1 ALA 1 HB3 0.00 -0.03 0.10 -0.04 1.41 1.44 3m79B1 ASP 2 H 0.00 0.01 0.09 -0.55 8.40 7.95 3m79B1 ASP 2 HA -0.00 0.25 0.36 -0.75 4.63 4.48 3m79B1 ASP 2 HB2 0.00 -0.04 0.18 -0.04 2.71 2.81 3m79B1 ASP 2 HB3 -0.00 0.08 0.09 -0.04 2.70 2.83 3m79B1 LEU 3 H 0.01 0.18 0.17 -0.55 8.37 8.18 3m79B1 LEU 3 HA 0.04 0.19 0.33 -0.75 4.35 4.15 3m79B1 LEU 3 HB2 0.04 0.04 0.15 -0.04 1.64 1.83 3m79B1 LEU 3 HB3 0.06 -0.06 0.08 -0.04 1.64 1.68 3m79B1 LEU 3 HG 0.16 0.07 -0.09 -0.04 1.64 1.74 3m79B1 LEU 3 HD13 0.20 -0.01 -0.10 -0.04 0.93 0.99 3m79B1 LEU 3 HD23 0.20 0.02 0.03 -0.04 0.89 1.09 3m79B1 GLU 4 H 0.03 0.08 -0.09 -0.55 8.60 8.08 3m79B1 GLU 4 HA 0.05 0.10 0.38 -0.75 4.29 4.06 3m79B1 GLU 4 HB2 0.02 0.04 0.10 -0.04 2.09 2.20 3m79B1 GLU 4 HB3 0.02 -0.03 0.06 -0.04 1.99 1.99 3m79B1 GLU 4 HG2 0.02 0.00 -0.22 -0.04 2.34 2.10 3m79B1 GLU 4 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 3m79B1 ASP 5 H 0.02 0.09 -0.29 -0.55 8.40 7.67 3m79B1 ASP 5 HA 0.02 0.03 0.44 -0.75 4.63 4.36 3m79B1 ASP 5 HB2 0.01 0.15 0.04 -0.04 2.71 2.87 3m79B1 ASP 5 HB3 0.01 0.04 -0.02 -0.04 2.70 2.70 3m79B1 ASN 6 H 0.02 0.55 -0.16 -0.55 8.53 8.40 3m79B1 ASN 6 HA 0.02 0.00 0.46 -0.75 4.76 4.49 3m79B1 ASN 6 HB2 0.02 0.08 0.09 -0.04 2.88 3.02 3m79B1 ASN 6 HB3 0.01 0.01 -0.06 -0.04 2.79 2.70 3m79B1 ASN 6 HD21 -0.02 0.15 -0.28 -0.04 7.03 6.83 3m79B1 ASN 6 HD22 -0.03 -0.12 -0.27 -0.04 7.74 7.28 3m79B1 MET 7 H 0.07 0.58 -0.13 -0.55 8.47 8.44 3m79B1 MET 7 HA 0.11 0.03 0.45 -0.75 4.52 4.36 3m79B1 MET 7 HB2 0.07 0.08 0.15 -0.04 2.15 2.42 3m79B1 MET 7 HB3 0.10 -0.06 -0.01 -0.04 2.03 2.02 3m79B1 MET 7 HG2 0.15 0.20 0.02 -0.04 2.63 2.96 3m79B1 MET 7 HG3 0.15 -0.06 -0.04 -0.04 2.56 2.57 3m79B1 MET 7 HE3 0.37 0.01 -0.07 -0.04 2.10 2.37 3m79B1 GLU 8 H 0.04 0.55 -0.12 -0.55 8.60 8.53 3m79B1 GLU 8 HA 0.03 -0.00 0.53 -0.75 4.29 4.09 3m79B1 GLU 8 HB2 0.02 0.12 0.23 -0.04 2.09 2.42 3m79B1 GLU 8 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.93 3m79B1 GLU 8 HG2 0.02 -0.04 0.06 -0.04 2.34 2.34 3m79B1 GLU 8 HG3 0.02 0.02 0.04 -0.04 2.34 2.37 3m79B1 THR 9 H 0.03 0.56 -0.12 -0.55 8.28 8.20 3m79B1 THR 9 HA 0.02 -0.01 0.44 -0.75 4.39 4.08 3m79B1 THR 9 HB 0.02 -0.07 0.05 -0.04 4.32 4.28 3m79B1 THR 9 HG23 0.02 0.11 0.05 -0.04 1.22 1.36 3m79B1 LEU 10 H 0.05 0.62 -0.11 -0.55 8.37 8.38 3m79B1 LEU 10 HA 0.05 -0.00 0.54 -0.75 4.35 4.18 3m79B1 LEU 10 HB2 0.09 0.11 0.19 -0.04 1.64 1.98 3m79B1 LEU 10 HB3 0.08 -0.05 -0.02 -0.04 1.64 1.61 3m79B1 LEU 10 HG 0.07 0.10 0.01 -0.04 1.64 1.77 3m79B1 LEU 10 HD13 0.16 -0.01 -0.09 -0.04 0.93 0.95 3m79B1 LEU 10 HD23 0.07 -0.02 0.04 -0.04 0.89 0.94 3m79B1 ASN 11 H 0.05 0.60 -0.16 -0.55 8.53 8.48 3m79B1 ASN 11 HA 0.05 0.01 0.38 -0.75 4.76 4.44 3m79B1 ASN 11 HB2 0.06 0.09 0.14 -0.04 2.88 3.13 3m79B1 ASN 11 HB3 0.04 0.06 0.18 -0.04 2.79 3.02 3m79B1 ASN 11 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 3m79B1 ASN 11 HD22 0.02 0.01 -0.04 -0.04 7.74 7.70 3m79B1 ASP 12 H 0.03 0.78 0.04 -0.55 8.40 8.69 3m79B1 ASP 12 HA 0.02 -0.00 0.42 -0.75 4.63 4.31 3m79B1 ASP 12 HB2 0.02 0.07 0.16 -0.04 2.71 2.92 3m79B1 ASP 12 HB3 0.02 -0.06 -0.01 -0.04 2.70 2.61 3m79B1 ASN 13 H 0.03 0.57 -0.22 -0.55 8.53 8.37 3m79B1 ASN 13 HA 0.02 -0.02 0.51 -0.75 4.76 4.52 3m79B1 ASN 13 HB2 0.02 0.20 0.16 -0.04 2.88 3.22 3m79B1 ASN 13 HB3 0.02 -0.06 0.07 -0.04 2.79 2.77 3m79B1 ASN 13 HD21 0.01 -0.09 0.01 -0.04 7.03 6.92 3m79B1 ASN 13 HD22 0.02 0.58 0.12 -0.04 7.74 8.42 3m79B1 LEU 14 H 0.03 0.59 -0.12 -0.55 8.37 8.33 3m79B1 LEU 14 HA 0.02 -0.00 0.51 -0.75 4.35 4.13 3m79B1 LEU 14 HB2 0.03 0.14 0.15 -0.04 1.64 1.92 3m79B1 LEU 14 HB3 0.03 0.08 0.13 -0.04 1.64 1.84 3m79B1 LEU 14 HG 0.02 -0.04 -0.10 -0.04 1.64 1.48 3m79B1 LEU 14 HD13 0.02 0.01 0.01 -0.04 0.93 0.94 3m79B1 LEU 14 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 3m79B1 LYS 15 H 0.02 0.50 -0.21 -0.55 8.42 8.17 3m79B1 LYS 15 HA 0.02 0.01 0.44 -0.75 4.32 4.03 3m79B1 LYS 15 HB2 0.02 0.17 0.14 -0.04 1.87 2.15 3m79B1 LYS 15 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 3m79B1 LYS 15 HG2 0.02 -0.06 0.02 -0.04 1.46 1.39 3m79B1 LYS 15 HG3 0.02 0.36 0.11 -0.04 1.46 1.91 3m79B1 LYS 15 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 3m79B1 LYS 15 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 3m79B1 LYS 15 HE2 0.02 0.03 -0.08 -0.04 2.99 2.93 3m79B1 LYS 15 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 3m79B1 VAL 16 H 0.02 0.41 -0.15 -0.55 8.24 7.96 3m79B1 VAL 16 HA 0.01 0.00 0.40 -0.75 4.13 3.79 3m79B1 VAL 16 HB 0.01 0.15 0.18 -0.04 2.12 2.42 3m79B1 VAL 16 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 3m79B1 VAL 16 HG23 0.01 0.08 0.04 -0.04 0.95 1.04 3m79B1 ILE 17 H 0.01 0.57 -0.17 -0.55 8.25 8.11 3m79B1 ILE 17 HA 0.01 -0.08 0.39 -0.75 4.18 3.75 3m79B1 ILE 17 HB 0.01 0.21 0.19 -0.04 1.89 2.26 3m79B1 ILE 17 HG12 0.01 -0.10 0.06 -0.04 1.49 1.42 3m79B1 ILE 17 HG13 0.01 0.07 0.08 -0.04 1.21 1.33 3m79B1 ILE 17 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 3m79B1 ILE 17 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.74 3m79B1 GLU 18 H 0.01 0.47 -0.15 -0.55 8.60 8.39 3m79B1 GLU 18 HA 0.01 -0.01 0.41 -0.75 4.29 3.95 3m79B1 GLU 18 HB2 0.01 0.12 0.15 -0.04 2.09 2.33 3m79B1 GLU 18 HB3 0.01 -0.06 0.05 -0.04 1.99 1.94 3m79B1 GLU 18 HG2 0.01 -0.06 0.02 -0.04 2.34 2.28 3m79B1 GLU 18 HG3 0.01 0.14 0.08 -0.04 2.34 2.53 3m79B1 LYS 19 H 0.01 0.38 -0.33 -0.55 8.42 7.93 3m79B1 LYS 19 HA 0.01 0.12 0.67 -0.75 4.32 4.36 3m79B1 LYS 19 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 3m79B1 LYS 19 HB3 0.01 -0.09 0.12 -0.04 1.79 1.79 3m79B1 LYS 19 HG2 0.01 -0.04 -0.08 -0.04 1.46 1.30 3m79B1 LYS 19 HG3 0.01 0.35 0.04 -0.04 1.46 1.82 3m79B1 LYS 19 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 3m79B1 LYS 19 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 3m79B1 LYS 19 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3m79B1 LYS 19 HE3 0.01 0.00 -0.06 -0.04 2.99 2.90 3m79B1 ALA 20 H 0.01 0.35 -0.34 -0.55 8.40 7.87 3m79B1 ALA 20 HA 0.01 -0.06 0.36 -0.75 4.34 3.89 3m79B1 ALA 20 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 3m79B1 ASP 21 H 0.01 0.02 0.24 -0.55 8.40 8.11 3m79B1 ASP 21 HA 0.01 0.30 1.00 -0.75 4.63 5.18 3m79B1 ASP 21 HB2 0.00 -0.03 0.16 -0.04 2.71 2.81 3m79B1 ASP 21 HB3 0.00 0.11 0.06 -0.04 2.70 2.83 3m79B1 ASN 22 H 0.01 0.08 0.15 -0.55 8.53 8.22 3m79B1 ASN 22 HA 0.00 0.27 0.91 -0.75 4.76 5.19 3m79B1 ASN 22 HB2 0.00 -0.07 0.12 -0.04 2.88 2.89 3m79B1 ASN 22 HB3 0.00 0.16 -0.07 -0.04 2.79 2.84 3m79B1 ASN 22 HD21 0.00 0.09 0.05 -0.04 7.03 7.13 3m79B1 ASN 22 HD22 0.00 0.05 -0.01 -0.04 7.74 7.74 3m79B1 ALA 23 H 0.01 0.25 0.19 -0.55 8.40 8.30 3m79B1 ALA 23 HA 0.01 0.09 0.42 -0.75 4.34 4.10 3m79B1 ALA 23 HB3 0.01 0.09 0.13 -0.04 1.41 1.60 3m79B1 ALA 24 H 0.00 0.09 -0.09 -0.55 8.40 7.87 3m79B1 ALA 24 HA 0.00 0.12 0.38 -0.75 4.34 4.09 3m79B1 ALA 24 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 3m79B1 GLN 25 H 0.01 0.08 -0.28 -0.55 8.47 7.73 3m79B1 GLN 25 HA 0.01 0.08 0.44 -0.75 4.36 4.13 3m79B1 GLN 25 HB2 0.01 0.01 0.16 -0.04 2.15 2.28 3m79B1 GLN 25 HB3 0.01 0.11 -0.07 -0.04 2.02 2.03 3m79B1 GLN 25 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 3m79B1 GLN 25 HG3 0.00 -0.06 0.05 -0.04 2.39 2.34 3m79B1 GLN 25 HE21 0.01 0.08 -0.03 -0.04 6.97 6.99 3m79B1 GLN 25 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 3m79B1 VAL 26 H 0.01 0.27 -0.15 -0.55 8.24 7.82 3m79B1 VAL 26 HA 0.01 0.06 0.43 -0.75 4.13 3.88 3m79B1 VAL 26 HB 0.01 0.05 0.14 -0.04 2.12 2.27 3m79B1 VAL 26 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.81 3m79B1 VAL 26 HG23 0.01 0.04 0.02 -0.04 0.95 0.98 3m79B1 LYS 27 H 0.00 0.70 -0.04 -0.55 8.42 8.54 3m79B1 LYS 27 HA 0.00 0.02 0.37 -0.75 4.32 3.95 3m79B1 LYS 27 HB2 0.00 0.05 0.15 -0.04 1.87 2.03 3m79B1 LYS 27 HB3 -0.00 -0.01 -0.06 -0.04 1.79 1.68 3m79B1 LYS 27 HG2 -0.00 -0.00 -0.07 -0.04 1.46 1.35 3m79B1 LYS 27 HG3 0.00 0.07 -0.11 -0.04 1.46 1.38 3m79B1 LYS 27 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 3m79B1 LYS 27 HD3 0.00 0.01 -0.10 -0.04 1.68 1.56 3m79B1 LYS 27 HE2 0.01 0.09 -0.17 -0.04 2.99 2.87 3m79B1 LYS 27 HE3 0.00 -0.11 -0.24 -0.04 2.99 2.61 3m79B1 ASP 28 H 0.00 0.53 -0.16 -0.55 8.40 8.22 3m79B1 ASP 28 HA 0.00 0.01 0.40 -0.75 4.63 4.29 3m79B1 ASP 28 HB2 0.00 0.02 0.13 -0.04 2.71 2.82 3m79B1 ASP 28 HB3 0.00 0.11 0.17 -0.04 2.70 2.95 3m79B1 ALA 29 H 0.01 0.50 -0.15 -0.55 8.40 8.21 3m79B1 ALA 29 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 3m79B1 ALA 29 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 3m79B1 LEU 30 H 0.01 0.66 -0.08 -0.55 8.37 8.41 3m79B1 LEU 30 HA 0.02 0.01 0.45 -0.75 4.35 4.07 3m79B1 LEU 30 HB2 0.00 0.10 0.11 -0.04 1.64 1.82 3m79B1 LEU 30 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 3m79B1 LEU 30 HG 0.01 0.02 0.00 -0.04 1.64 1.63 3m79B1 LEU 30 HD13 0.01 -0.02 -0.28 -0.04 0.93 0.59 3m79B1 LEU 30 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 3m79B1 THR 31 H 0.00 0.55 -0.17 -0.55 8.28 8.11 3m79B1 THR 31 HA -0.00 0.01 0.47 -0.75 4.39 4.11 3m79B1 THR 31 HB -0.00 0.14 0.17 -0.04 4.32 4.58 3m79B1 THR 31 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 3m79B1 LYS 32 H 0.01 0.50 -0.12 -0.55 8.42 8.24 3m79B1 LYS 32 HA 0.00 0.01 0.48 -0.75 4.32 4.05 3m79B1 LYS 32 HB2 0.01 0.14 0.19 -0.04 1.87 2.17 3m79B1 LYS 32 HB3 0.01 -0.05 0.00 -0.04 1.79 1.72 3m79B1 LYS 32 HG2 0.01 -0.04 0.03 -0.04 1.46 1.41 3m79B1 LYS 32 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 3m79B1 LYS 32 HD2 0.01 0.04 -0.05 -0.04 1.69 1.64 3m79B1 LYS 32 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 3m79B1 LYS 32 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 3m79B1 LYS 32 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 3m79B1 MET 33 H 0.02 0.60 -0.07 -0.55 8.47 8.47 3m79B1 MET 33 HA 0.03 -0.01 0.43 -0.75 4.52 4.22 3m79B1 MET 33 HB2 0.03 0.10 0.15 -0.04 2.15 2.39 3m79B1 MET 33 HB3 0.04 -0.04 0.02 -0.04 2.03 2.01 3m79B1 MET 33 HG2 0.03 -0.02 0.10 -0.04 2.63 2.70 3m79B1 MET 33 HG3 0.02 0.19 0.07 -0.04 2.56 2.79 3m79B1 MET 33 HE3 0.04 0.03 0.02 -0.04 2.10 2.15 3m79B1 ALA 34 H 0.02 0.63 -0.15 -0.55 8.40 8.35 3m79B1 ALA 34 HA 0.03 0.01 0.44 -0.75 4.34 4.07 3m79B1 ALA 34 HB3 0.00 0.03 0.09 -0.04 1.41 1.50 3m79B1 ALA 35 H 0.00 0.45 -0.20 -0.55 8.40 8.11 3m79B1 ALA 35 HA -0.01 0.02 0.45 -0.75 4.34 4.05 3m79B1 ALA 35 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 3m79B1 ALA 36 H 0.01 0.56 -0.06 -0.55 8.40 8.36 3m79B1 ALA 36 HA -0.01 0.03 0.47 -0.75 4.34 4.08 3m79B1 ALA 36 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 3m79B1 ALA 37 H 0.02 0.70 -0.07 -0.55 8.40 8.51 3m79B1 ALA 37 HA -0.04 -0.00 0.42 -0.75 4.34 3.97 3m79B1 ALA 37 HB3 0.11 0.02 0.07 -0.04 1.41 1.57 3m79B1 ALA 38 H -0.01 0.54 -0.15 -0.55 8.40 8.23 3m79B1 ALA 38 HA -0.01 0.03 0.46 -0.75 4.34 4.06 3m79B1 ALA 38 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 3m79B1 ASP 39 H -0.03 0.45 -0.25 -0.55 8.40 8.02 3m79B1 ASP 39 HA -0.01 0.00 0.44 -0.75 4.63 4.31 3m79B1 ASP 39 HB2 -0.02 0.03 0.13 -0.04 2.71 2.81 3m79B1 ASP 39 HB3 -0.03 0.06 0.12 -0.04 2.70 2.81 3m79B1 ALA 40 H -0.16 0.43 -0.26 -0.55 8.40 7.87 3m79B1 ALA 40 HA -0.15 -0.00 0.50 -0.75 4.34 3.94 3m79B1 ALA 40 HB3 -0.48 0.00 0.07 -0.04 1.41 0.95 3m79B1 TRP 41 H -0.06 0.33 -0.46 -0.55 7.97 7.23 3m79B1 TRP 41 HA -0.39 0.04 0.32 -0.75 4.62 3.82 3m79B1 TRP 41 HB2 -0.18 0.05 0.17 -0.04 3.23 3.22 3m79B1 TRP 41 HB3 -0.15 0.02 0.12 -0.04 3.23 3.19 3m79B1 TRP 41 HD1 -0.08 -0.05 -0.10 -0.04 7.22 6.95 3m79B1 TRP 41 HE1 -0.09 -0.06 -0.05 -0.04 10.20 9.95 3m79B1 TRP 41 HE3 -0.25 0.03 0.02 -0.04 7.59 7.34 3m79B1 TRP 41 HZ2 -0.37 -0.06 -0.02 -0.04 7.44 6.95 3m79B1 TRP 41 HZ3 -1.37 0.22 0.02 -0.04 7.13 5.96 3m79B1 TRP 41 HH2 -2.90 -0.04 -0.05 -0.04 7.19 4.16 3m79B1 SER 42 H 0.03 0.17 -0.30 -0.55 8.46 7.81 3m79B1 SER 42 HA -0.35 0.15 0.46 -0.75 4.49 4.00 3m79B1 SER 42 HB2 -0.01 -0.06 0.12 -0.04 3.95 3.96 3m79B1 SER 42 HB3 0.15 -0.03 0.03 -0.04 3.93 4.04 3m79B1 ALA 43 H -0.08 0.54 -0.30 -0.55 8.40 8.01 3m79B1 ALA 43 HA -0.04 -0.03 0.43 -0.75 4.34 3.94 3m79B1 ALA 43 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 3m79B1 THR 44 H -0.08 0.09 0.16 -0.55 8.28 7.89 3m79B1 THR 44 HA -0.31 0.26 0.88 -0.75 4.39 4.47 3m79B1 THR 44 HB -0.12 -0.10 0.11 -0.04 4.32 4.18 3m79B1 THR 44 HG23 -0.19 0.03 -0.18 -0.04 1.22 0.84 3m79B1 PRO 45 HA -0.12 0.08 0.51 -0.51 4.44 4.40 3m79B1 PRO 45 HB2 -0.18 -0.00 0.01 -0.04 2.28 2.06 3m79B1 PRO 45 HB3 -0.27 0.07 0.04 -0.04 2.02 1.82 3m79B1 PRO 45 HG2 -0.57 -0.10 0.03 -0.04 2.03 1.35 3m79B1 PRO 45 HG3 -1.68 0.12 0.02 -0.04 2.03 0.45 3m79B1 PRO 45 HD2 -0.69 0.11 0.17 -0.04 3.68 3.23 3m79B1 PRO 45 HD3 -1.43 0.32 0.04 -0.04 3.65 2.54 3m79B1 PRO 46 HA -0.05 0.08 0.41 -0.51 4.44 4.37 3m79B1 PRO 46 HB2 -0.02 0.04 0.09 -0.04 2.28 2.36 3m79B1 PRO 46 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 3m79B1 PRO 46 HG2 -0.00 0.03 0.12 -0.04 2.03 2.14 3m79B1 PRO 46 HG3 -0.02 0.04 0.14 -0.04 2.03 2.15 3m79B1 PRO 46 HD2 -0.01 0.13 0.23 -0.04 3.68 3.99 3m79B1 PRO 46 HD3 -0.03 0.14 0.26 -0.04 3.65 3.98 3m79B1 LYS 47 H -0.03 0.19 -0.17 -0.55 8.42 7.85 3m79B1 LYS 47 HA -0.01 0.06 0.45 -0.75 4.32 4.06 3m79B1 LYS 47 HB2 0.04 0.21 0.10 -0.04 1.87 2.18 3m79B1 LYS 47 HB3 0.05 0.02 0.08 -0.04 1.79 1.90 3m79B1 LYS 47 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 3m79B1 LYS 47 HG3 0.02 -0.10 0.03 -0.04 1.46 1.36 3m79B1 LYS 47 HD2 0.05 0.05 -0.34 -0.04 1.69 1.41 3m79B1 LYS 47 HD3 0.04 0.03 -0.04 -0.04 1.68 1.66 3m79B1 LYS 47 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.85 3m79B1 LYS 47 HE3 0.01 -0.11 -0.06 -0.04 2.99 2.79 3m79B1 LEU 48 H -0.13 0.50 -0.41 -0.55 8.37 7.79 3m79B1 LEU 48 HA -0.07 0.13 0.87 -0.75 4.35 4.53 3m79B1 LEU 48 HB2 -0.32 0.11 0.04 -0.04 1.64 1.42 3m79B1 LEU 48 HB3 -0.20 -0.07 0.12 -0.04 1.64 1.44 3m79B1 LEU 48 HG -0.15 -0.02 -0.20 -0.04 1.64 1.24 3m79B1 LEU 48 HD13 -0.66 -0.01 -0.14 -0.04 0.93 0.07 3m79B1 LEU 48 HD23 0.06 0.04 -0.09 -0.04 0.89 0.86 3m79B1 GLU 49 H -0.08 0.38 -0.20 -0.55 8.60 8.16 3m79B1 GLU 49 HA -0.09 0.08 0.34 -0.75 4.29 3.87 3m79B1 GLU 49 HB2 -0.05 0.08 0.14 -0.04 2.09 2.23 3m79B1 GLU 49 HB3 -0.05 -0.05 -0.02 -0.04 1.99 1.84 3m79B1 GLU 49 HG2 -0.06 -0.01 -0.01 -0.04 2.34 2.22 3m79B1 GLU 49 HG3 -0.07 0.01 0.07 -0.04 2.34 2.31 3m79B1 ASP 50 H -0.04 0.10 -0.28 -0.55 8.40 7.63 3m79B1 ASP 50 HA -0.04 0.18 0.66 -0.75 4.63 4.68 3m79B1 ASP 50 HB2 -0.02 -0.02 0.14 -0.04 2.71 2.76 3m79B1 ASP 50 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 3m79B1 LYS 51 H -0.06 0.41 -0.49 -0.55 8.42 7.72 3m79B1 LYS 51 HA -0.04 0.06 0.78 -0.75 4.32 4.37 3m79B1 LYS 51 HB2 -0.09 0.19 0.06 -0.04 1.87 2.00 3m79B1 LYS 51 HB3 -0.05 -0.13 0.12 -0.04 1.79 1.69 3m79B1 LYS 51 HG2 -0.04 -0.07 -0.07 -0.04 1.46 1.23 3m79B1 LYS 51 HG3 -0.04 -0.00 0.04 -0.04 1.46 1.42 3m79B1 LYS 51 HD2 -0.01 -0.08 0.05 -0.04 1.69 1.61 3m79B1 LYS 51 HD3 -0.01 0.04 -0.10 -0.04 1.68 1.57 3m79B1 LYS 51 HE2 0.02 -0.02 0.03 -0.04 2.99 2.97 3m79B1 LYS 51 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 3m79B1 SER 52 H -0.04 0.04 0.18 -0.55 8.46 8.10 3m79B1 SER 52 HA -0.05 0.20 0.57 -0.75 4.49 4.45 3m79B1 SER 52 HB2 -0.02 0.09 0.13 -0.04 3.95 4.11 3m79B1 SER 52 HB3 -0.03 -0.05 0.16 -0.04 3.93 3.97 3m79B1 PRO 53 HA -0.16 0.16 0.50 -0.51 4.44 4.43 3m79B1 PRO 53 HB2 -0.08 -0.00 -0.02 -0.04 2.28 2.13 3m79B1 PRO 53 HB3 -0.11 0.10 0.12 -0.04 2.02 2.09 3m79B1 PRO 53 HG2 -0.05 0.01 0.09 -0.04 2.03 2.04 3m79B1 PRO 53 HG3 -0.08 0.12 0.11 -0.04 2.03 2.14 3m79B1 PRO 53 HD2 -0.05 0.03 0.22 -0.04 3.68 3.84 3m79B1 PRO 53 HD3 -0.06 0.23 0.26 -0.04 3.65 4.04 3m79B1 ASP 54 H -0.08 -0.01 -0.42 -0.55 8.40 7.35 3m79B1 ASP 54 HA -0.27 0.26 0.76 -0.75 4.63 4.62 3m79B1 ASP 54 HB2 0.00 0.02 -0.01 -0.04 2.71 2.67 3m79B1 ASP 54 HB3 0.01 -0.04 0.00 -0.04 2.70 2.63 3m79B1 SER 55 H -0.10 0.46 -0.30 -0.55 8.46 7.97 3m79B1 SER 55 HA 0.04 0.13 0.52 -0.75 4.49 4.43 3m79B1 SER 55 HB2 0.00 0.00 0.18 -0.04 3.95 4.10 3m79B1 SER 55 HB3 -0.03 -0.08 0.21 -0.04 3.93 3.99 3m79B1 PRO 56 HA 0.17 0.11 0.46 -0.51 4.44 4.67 3m79B1 PRO 56 HB2 0.06 0.02 0.05 -0.04 2.28 2.38 3m79B1 PRO 56 HB3 0.06 0.06 0.10 -0.04 2.02 2.21 3m79B1 PRO 56 HG2 0.04 0.05 0.11 -0.04 2.03 2.20 3m79B1 PRO 56 HG3 0.06 0.08 0.13 -0.04 2.03 2.25 3m79B1 PRO 56 HD2 0.04 0.06 0.25 -0.04 3.68 3.99 3m79B1 PRO 56 HD3 0.06 0.18 0.26 -0.04 3.65 4.11 3m79B1 GLU 57 H 0.04 0.09 -0.20 -0.55 8.60 7.99 3m79B1 GLU 57 HA 0.12 0.11 0.41 -0.75 4.29 4.17 3m79B1 GLU 57 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 3m79B1 GLU 57 HB3 0.01 0.08 -0.02 -0.04 1.99 2.02 3m79B1 GLU 57 HG2 0.12 0.09 0.02 -0.04 2.34 2.53 3m79B1 GLU 57 HG3 0.16 0.03 0.01 -0.04 2.34 2.49 3m79B1 MET 58 H -0.09 0.08 -0.23 -0.55 8.47 7.68 3m79B1 MET 58 HA -0.20 0.07 0.47 -0.75 4.52 4.11 3m79B1 MET 58 HB2 -0.22 0.00 0.01 -0.04 2.15 1.90 3m79B1 MET 58 HB3 -0.26 0.12 0.03 -0.04 2.03 1.89 3m79B1 MET 58 HG2 -0.18 -0.12 -0.04 -0.04 2.63 2.26 3m79B1 MET 58 HG3 -0.18 0.03 -0.08 -0.04 2.56 2.29 3m79B1 MET 58 HE3 -0.22 0.01 0.03 -0.04 2.10 1.88 3m79B1 HIS 59 H -0.08 0.48 -0.19 -0.55 8.41 8.08 3m79B1 HIS 59 HA -0.07 0.08 0.51 -0.75 4.63 4.38 3m79B1 HIS 59 HB2 0.01 0.04 0.11 -0.04 3.26 3.39 3m79B1 HIS 59 HB3 0.04 -0.04 -0.02 -0.04 3.20 3.14 3m79B1 HIS 59 HD2 0.00 -0.05 -0.48 -0.04 6.97 6.40 3m79B1 HIS 59 HE1 0.04 -0.04 0.00 -0.04 7.75 7.70 3m79B1 ASP 60 H 0.10 0.52 -0.15 -0.55 8.40 8.33 3m79B1 ASP 60 HA 0.11 0.01 0.45 -0.75 4.63 4.45 3m79B1 ASP 60 HB2 0.11 -0.03 0.12 -0.04 2.71 2.87 3m79B1 ASP 60 HB3 0.18 0.08 0.16 -0.04 2.70 3.08 3m79B1 PHE 61 H -0.05 0.58 -0.09 -0.55 8.34 8.23 3m79B1 PHE 61 HA -0.28 -0.02 0.48 -0.75 4.62 4.04 3m79B1 PHE 61 HB2 -0.71 -0.01 0.11 -0.04 3.15 2.50 3m79B1 PHE 61 HB3 -0.34 0.11 0.20 -0.04 3.06 2.99 3m79B1 PHE 61 HD2 -0.33 0.05 -0.04 -0.04 7.28 6.92 3m79B1 PHE 61 HE2 0.07 0.05 -0.08 -0.04 7.38 7.38 3m79B1 PHE 61 HZ 0.20 -0.10 -0.09 -0.04 7.32 7.29 3m79B1 ARG 62 H -0.13 0.57 -0.07 -0.55 8.46 8.28 3m79B1 ARG 62 HA -0.42 0.07 0.50 -0.75 4.34 3.74 3m79B1 ARG 62 HB2 -0.48 0.06 0.21 -0.04 1.90 1.65 3m79B1 ARG 62 HB3 -1.45 -0.08 0.05 -0.04 1.80 0.28 3m79B1 ARG 62 HG2 -1.07 0.24 0.16 -0.04 1.67 0.97 3m79B1 ARG 62 HG3 -0.44 0.05 0.13 -0.04 1.67 1.38 3m79B1 ARG 62 HD2 -1.66 -0.09 0.02 -0.04 3.22 1.45 3m79B1 ARG 62 HD3 -0.78 -0.01 0.03 -0.04 3.22 2.42 3m79B1 HIS 63 H 0.03 0.45 -0.22 -0.55 8.41 8.13 3m79B1 HIS 63 HA 0.30 -0.01 0.42 -0.75 4.63 4.59 3m79B1 HIS 63 HB2 0.16 0.06 0.14 -0.04 3.26 3.58 3m79B1 HIS 63 HB3 0.09 0.08 0.14 -0.04 3.20 3.46 3m79B1 HIS 63 HD2 0.45 -0.02 0.02 -0.04 6.97 7.37 3m79B1 HIS 63 HE1 0.11 -0.05 -0.03 -0.04 7.75 7.73 3m79B1 GLY 64 H -0.05 0.42 -0.21 -0.55 8.43 8.05 3m79B1 GLY 64 HA2 -0.02 -0.08 0.42 -0.51 4.01 3.82 3m79B1 GLY 64 HA3 -0.26 0.00 0.32 -0.51 4.01 3.56 3m79B1 PHE 65 H -0.25 0.30 -0.25 -0.55 8.34 7.58 3m79B1 PHE 65 HA -0.01 -0.16 0.64 -0.75 4.62 4.34 3m79B1 PHE 65 HB2 -0.06 0.22 0.17 -0.04 3.15 3.43 3m79B1 PHE 65 HB3 0.15 -0.09 0.00 -0.04 3.06 3.08 3m79B1 PHE 65 HD2 -0.28 0.01 0.01 -0.04 7.28 6.98 3m79B1 PHE 65 HE2 -0.45 -0.05 -0.08 -0.04 7.38 6.76 3m79B1 PHE 65 HZ -0.08 -0.11 -0.07 -0.04 7.32 7.02 3m79B1 ILE 67 HA 0.05 -0.04 0.43 -0.75 4.18 3.87 3m79B1 ILE 67 HB 0.02 0.16 0.18 -0.04 1.89 2.22 3m79B1 ILE 67 HG12 -0.15 0.24 0.06 -0.04 1.49 1.59 3m79B1 ILE 67 HG13 0.13 -0.04 -0.01 -0.04 1.21 1.25 3m79B1 ILE 67 HG23 0.04 -0.03 -0.09 -0.04 0.93 0.80 3m79B1 ILE 67 HD13 0.09 -0.03 -0.01 -0.04 0.88 0.88 3m79B1 LEU 68 H 0.06 0.73 -0.05 -0.55 8.37 8.57 3m79B1 LEU 68 HA 0.05 -0.08 0.43 -0.75 4.35 3.99 3m79B1 LEU 68 HB2 0.02 0.18 0.15 -0.04 1.64 1.95 3m79B1 LEU 68 HB3 0.17 0.09 0.11 -0.04 1.64 1.97 3m79B1 LEU 68 HG 0.08 -0.09 -0.06 -0.04 1.64 1.53 3m79B1 LEU 68 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 3m79B1 LEU 68 HD23 0.12 -0.01 -0.04 -0.04 0.89 0.92 3m79B1 ILE 69 H 0.18 0.83 -0.13 -0.55 8.25 8.59 3m79B1 ILE 69 HA 0.10 -0.08 0.46 -0.75 4.18 3.91 3m79B1 ILE 69 HB 0.21 0.23 0.20 -0.04 1.89 2.49 3m79B1 ILE 69 HG12 0.09 -0.12 0.00 -0.04 1.49 1.42 3m79B1 ILE 69 HG13 0.19 0.06 0.05 -0.04 1.21 1.46 3m79B1 ILE 69 HG23 0.06 -0.04 -0.09 -0.04 0.93 0.82 3m79B1 ILE 69 HD13 0.16 0.01 -0.18 -0.04 0.88 0.83 3m79B1 GLY 70 H 0.11 0.73 -0.13 -0.55 8.43 8.60 3m79B1 GLY 70 HA2 0.14 -0.05 0.47 -0.51 4.01 4.06 3m79B1 GLY 70 HA3 0.07 0.10 0.33 -0.51 4.01 4.01 3m79B1 GLN 71 H 0.06 0.60 -0.14 -0.55 8.47 8.45 3m79B1 GLN 71 HA 0.02 -0.03 0.47 -0.75 4.36 4.07 3m79B1 GLN 71 HB2 0.04 0.14 0.14 -0.04 2.15 2.42 3m79B1 GLN 71 HB3 0.02 -0.07 0.01 -0.04 2.02 1.94 3m79B1 GLN 71 HG2 0.02 -0.09 0.00 -0.04 2.40 2.29 3m79B1 GLN 71 HG3 0.03 0.27 0.07 -0.04 2.39 2.73 3m79B1 GLN 71 HE21 0.01 0.02 -0.04 -0.04 6.97 6.91 3m79B1 GLN 71 HE22 0.01 -0.05 -0.05 -0.04 7.69 7.56 3m79B1 ILE 72 H 0.07 0.65 -0.08 -0.55 8.25 8.34 3m79B1 ILE 72 HA 0.04 -0.01 0.49 -0.75 4.18 3.94 3m79B1 ILE 72 HB 0.07 0.14 0.16 -0.04 1.89 2.21 3m79B1 ILE 72 HG12 0.04 -0.09 0.01 -0.04 1.49 1.41 3m79B1 ILE 72 HG13 0.06 0.19 0.05 -0.04 1.21 1.46 3m79B1 ILE 72 HG23 0.03 -0.05 -0.10 -0.04 0.93 0.77 3m79B1 ILE 72 HD13 0.06 -0.04 -0.24 -0.04 0.88 0.63 3m79B1 HIS 73 H 0.15 0.63 -0.11 -0.55 8.41 8.53 3m79B1 HIS 73 HA -0.05 -0.03 0.43 -0.75 4.63 4.22 3m79B1 HIS 73 HB2 -0.01 0.04 0.14 -0.04 3.26 3.39 3m79B1 HIS 73 HB3 0.02 0.25 0.24 -0.04 3.20 3.66 3m79B1 HIS 73 HD2 -0.20 -0.08 0.00 -0.04 6.97 6.65 3m79B1 HIS 73 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.73 3m79B1 ASP 74 H -0.04 0.54 -0.11 -0.55 8.40 8.24 3m79B1 ASP 74 HA -0.11 -0.00 0.46 -0.75 4.63 4.22 3m79B1 ASP 74 HB2 -0.10 0.08 0.13 -0.04 2.71 2.78 3m79B1 ASP 74 HB3 -0.03 0.10 0.11 -0.04 2.70 2.84 3m79B1 ALA 75 H 0.00 0.64 -0.13 -0.55 8.40 8.37 3m79B1 ALA 75 HA 0.01 -0.05 0.48 -0.75 4.34 4.02 3m79B1 ALA 75 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 3m79B1 LEU 76 H -0.00 0.63 -0.25 -0.55 8.37 8.20 3m79B1 LEU 76 HA -0.01 -0.04 0.48 -0.75 4.35 4.03 3m79B1 LEU 76 HB2 -0.01 0.05 0.05 -0.04 1.64 1.69 3m79B1 LEU 76 HB3 -0.06 0.18 0.13 -0.04 1.64 1.84 3m79B1 LEU 76 HG -0.07 -0.05 -0.15 -0.04 1.64 1.33 3m79B1 LEU 76 HD13 -0.01 -0.03 0.04 -0.04 0.93 0.89 3m79B1 LEU 76 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.75 3m79B1 HIS 77 H -0.03 0.49 -0.11 -0.55 8.41 8.21 3m79B1 HIS 77 HA 0.01 0.01 0.49 -0.75 4.63 4.38 3m79B1 HIS 77 HB2 -0.07 0.20 0.20 -0.04 3.26 3.56 3m79B1 HIS 77 HB3 -0.03 -0.06 -0.03 -0.04 3.20 3.04 3m79B1 HIS 77 HD2 -0.35 0.02 -0.05 -0.04 6.97 6.54 3m79B1 HIS 77 HE1 0.07 -0.02 -0.01 -0.04 7.75 7.74 3m79B1 LEU 78 H 0.07 0.52 -0.13 -0.55 8.37 8.28 3m79B1 LEU 78 HA 0.03 0.00 0.44 -0.75 4.35 4.08 3m79B1 LEU 78 HB2 0.02 0.19 0.13 -0.04 1.64 1.94 3m79B1 LEU 78 HB3 0.01 -0.09 -0.06 -0.04 1.64 1.46 3m79B1 LEU 78 HG 0.02 0.12 0.03 -0.04 1.64 1.76 3m79B1 LEU 78 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.75 3m79B1 LEU 78 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.81 3m79B1 ALA 79 H 0.02 0.58 -0.15 -0.55 8.40 8.30 3m79B1 ALA 79 HA 0.01 -0.06 0.36 -0.75 4.34 3.91 3m79B1 ALA 79 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 3m79B1 ASN 80 H 0.03 0.65 -0.15 -0.55 8.53 8.50 3m79B1 ASN 80 HA 0.02 -0.02 0.42 -0.75 4.76 4.42 3m79B1 ASN 80 HB2 0.07 0.15 0.18 -0.04 2.88 3.23 3m79B1 ASN 80 HB3 0.04 -0.06 0.04 -0.04 2.79 2.77 3m79B1 ASN 80 HD21 -0.05 -0.04 -0.07 -0.04 7.03 6.82 3m79B1 ASN 80 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.65 3m79B1 GLU 81 H 0.04 0.42 -0.32 -0.55 8.60 8.19 3m79B1 GLU 81 HA 0.02 0.09 0.60 -0.75 4.29 4.25 3m79B1 GLU 81 HB2 0.02 0.10 0.15 -0.04 2.09 2.32 3m79B1 GLU 81 HB3 0.01 -0.07 0.14 -0.04 1.99 2.02 3m79B1 GLU 81 HG2 0.02 -0.04 0.04 -0.04 2.34 2.31 3m79B1 GLU 81 HG3 0.05 0.10 0.01 -0.04 2.34 2.46 3m79B1 GLY 82 H 0.02 0.42 -0.66 -0.55 8.43 7.66 3m79B1 GLY 82 HA2 0.01 -0.02 0.31 -0.51 4.01 3.81 3m79B1 GLY 82 HA3 0.01 0.08 0.52 -0.51 4.01 4.10 3m79B1 LYS 83 H 0.01 0.48 -0.22 -0.55 8.42 8.14 3m79B1 LYS 83 HA 0.01 0.10 0.64 -0.75 4.32 4.31 3m79B1 LYS 83 HB2 0.01 0.12 0.15 -0.04 1.87 2.11 3m79B1 LYS 83 HB3 0.01 -0.17 0.08 -0.04 1.79 1.67 3m79B1 LYS 83 HG2 0.00 -0.00 -0.04 -0.04 1.46 1.38 3m79B1 LYS 83 HG3 0.01 0.13 -0.16 -0.04 1.46 1.40 3m79B1 LYS 83 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 3m79B1 LYS 83 HD3 0.00 -0.07 0.02 -0.04 1.68 1.59 3m79B1 LYS 83 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 3m79B1 LYS 83 HE3 0.00 0.07 -0.00 -0.04 2.99 3.02 3m79B1 VAL 84 H 0.01 0.43 0.06 -0.55 8.24 8.19 3m79B1 VAL 84 HA 0.01 0.06 0.19 -0.75 4.13 3.63 3m79B1 VAL 84 HB 0.01 -0.01 0.10 -0.04 2.12 2.17 3m79B1 VAL 84 HG13 0.01 0.03 -0.28 -0.04 0.97 0.69 3m79B1 VAL 84 HG23 0.01 0.05 -0.08 -0.04 0.95 0.89 3m79B1 LYS 85 H 0.01 0.13 -0.04 -0.55 8.42 7.96 3m79B1 LYS 85 HA 0.01 0.14 0.34 -0.75 4.32 4.05 3m79B1 LYS 85 HB2 0.00 -0.03 0.07 -0.04 1.87 1.87 3m79B1 LYS 85 HB3 0.00 0.06 0.01 -0.04 1.79 1.82 3m79B1 LYS 85 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 3m79B1 LYS 85 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 3m79B1 LYS 85 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 3m79B1 LYS 85 HD3 0.00 0.06 0.01 -0.04 1.68 1.71 3m79B1 LYS 85 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 3m79B1 LYS 85 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 3m79B1 GLU 86 H 0.01 0.07 -0.29 -0.55 8.60 7.84 3m79B1 GLU 86 HA 0.00 0.07 0.46 -0.75 4.29 4.07 3m79B1 GLU 86 HB2 0.01 0.08 0.06 -0.04 2.09 2.19 3m79B1 GLU 86 HB3 0.00 0.03 -0.00 -0.04 1.99 1.98 3m79B1 GLU 86 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 3m79B1 GLU 86 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 3m79B1 ALA 87 H 0.01 0.54 -0.21 -0.55 8.40 8.19 3m79B1 ALA 87 HA 0.01 0.03 0.52 -0.75 4.34 4.15 3m79B1 ALA 87 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 3m79B1 GLN 88 H 0.01 0.64 -0.04 -0.55 8.47 8.53 3m79B1 GLN 88 HA 0.01 0.03 0.45 -0.75 4.36 4.09 3m79B1 GLN 88 HB2 0.01 0.04 0.14 -0.04 2.15 2.30 3m79B1 GLN 88 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.96 3m79B1 GLN 88 HG2 0.01 0.09 -0.03 -0.04 2.40 2.43 3m79B1 GLN 88 HG3 0.01 0.03 0.01 -0.04 2.39 2.40 3m79B1 GLN 88 HE21 0.01 0.07 -0.03 -0.04 6.97 6.98 3m79B1 GLN 88 HE22 0.01 0.38 0.08 -0.04 7.69 8.11 3m79B1 ALA 89 H 0.01 0.54 -0.15 -0.55 8.40 8.25 3m79B1 ALA 89 HA 0.01 0.02 0.51 -0.75 4.34 4.13 3m79B1 ALA 89 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 3m79B1 ALA 90 H 0.01 0.53 -0.15 -0.55 8.40 8.24 3m79B1 ALA 90 HA 0.01 -0.00 0.47 -0.75 4.34 4.06 3m79B1 ALA 90 HB3 0.01 0.04 0.15 -0.04 1.41 1.56 3m79B1 ALA 91 H 0.01 0.58 -0.16 -0.55 8.40 8.29 3m79B1 ALA 91 HA 0.02 0.02 0.50 -0.75 4.34 4.12 3m79B1 ALA 91 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3m79B1 GLU 92 H 0.01 0.51 -0.17 -0.55 8.60 8.41 3m79B1 GLU 92 HA 0.01 0.01 0.55 -0.75 4.29 4.11 3m79B1 GLU 92 HB2 0.01 0.16 0.23 -0.04 2.09 2.45 3m79B1 GLU 92 HB3 0.01 -0.07 0.01 -0.04 1.99 1.90 3m79B1 GLU 92 HG2 0.01 0.15 0.05 -0.04 2.34 2.52 3m79B1 GLU 92 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 3m79B1 GLN 93 H 0.01 0.52 -0.16 -0.55 8.47 8.29 3m79B1 GLN 93 HA 0.01 -0.01 0.46 -0.75 4.36 4.06 3m79B1 GLN 93 HB2 0.01 0.14 0.19 -0.04 2.15 2.45 3m79B1 GLN 93 HB3 0.01 -0.03 0.00 -0.04 2.02 1.96 3m79B1 GLN 93 HG2 0.00 -0.05 0.07 -0.04 2.40 2.38 3m79B1 GLN 93 HG3 0.00 0.03 0.03 -0.04 2.39 2.41 3m79B1 GLN 93 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 3m79B1 GLN 93 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66 3m79B1 LEU 94 H 0.01 0.35 -0.46 -0.55 8.37 7.72 3m79B1 LEU 94 HA 0.01 0.03 0.49 -0.75 4.35 4.12 3m79B1 LEU 94 HB2 0.02 0.43 0.19 -0.04 1.64 2.24 3m79B1 LEU 94 HB3 0.01 -0.09 0.01 -0.04 1.64 1.53 3m79B1 LEU 94 HG 0.02 0.11 0.00 -0.04 1.64 1.74 3m79B1 LEU 94 HD13 0.02 -0.03 0.03 -0.04 0.93 0.91 3m79B1 LEU 94 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.82 3m79B1 LYS 95 H 0.01 0.49 -0.28 -0.55 8.42 8.08 3m79B1 LYS 95 HA -0.00 -0.03 0.38 -0.75 4.32 3.92 3m79B1 LYS 95 HB2 0.01 0.36 0.20 -0.04 1.87 2.39 3m79B1 LYS 95 HB3 0.01 -0.07 0.01 -0.04 1.79 1.70 3m79B1 LYS 95 HG2 0.02 -0.07 0.06 -0.04 1.46 1.43 3m79B1 LYS 95 HG3 0.02 0.10 0.12 -0.04 1.46 1.65 3m79B1 LYS 95 HD2 0.02 0.04 0.06 -0.04 1.69 1.76 3m79B1 LYS 95 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 3m79B1 LYS 95 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 3m79B1 LYS 95 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 3m79B1 CYS 96 H -0.00 0.33 -0.31 -0.55 8.50 7.98 3m79B1 CYS 96 HA -0.01 0.00 0.39 -0.75 4.58 4.21 3m79B1 CYS 96 HB2 -0.00 0.17 0.11 -0.04 2.97 3.20 3m79B1 CYS 96 HB3 -0.00 -0.04 0.04 -0.04 2.97 2.93 3m79B1 THR 97 H -0.02 0.34 -0.25 -0.55 8.28 7.80 3m79B1 THR 97 HA -0.04 0.03 0.49 -0.75 4.39 4.12 3m79B1 THR 97 HB -0.03 0.10 0.12 -0.04 4.32 4.46 3m79B1 THR 97 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.10 3m79B1 CYS 98 H -0.07 0.48 0.04 -0.55 8.50 8.41 3m79B1 CYS 98 HA -0.29 0.03 0.48 -0.75 4.58 4.04 3m79B1 CYS 98 HB2 -0.05 0.07 0.18 -0.04 2.97 3.12 3m79B1 CYS 98 HB3 -0.12 -0.05 0.03 -0.04 2.97 2.79 3m79B1 ASN 99 H -0.07 0.83 -0.07 -0.55 8.53 8.67 3m79B1 ASN 99 HA 0.02 -0.04 0.28 -0.75 4.76 4.27 3m79B1 ASN 99 HB2 -0.01 0.10 0.10 -0.04 2.88 3.03 3m79B1 ASN 99 HB3 0.02 -0.06 0.02 -0.04 2.79 2.72 3m79B1 ASN 99 HD21 0.02 -0.06 -0.05 -0.04 7.03 6.89 3m79B1 ASN 99 HD22 0.01 -0.03 -0.10 -0.04 7.74 7.59 3m79B1 ALA 100 H -0.06 0.49 -0.19 -0.55 8.40 8.09 3m79B1 ALA 100 HA -0.03 -0.01 0.48 -0.75 4.34 4.03 3m79B1 ALA 100 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 3m79B1 CYS 101 H -0.13 0.53 -0.11 -0.55 8.50 8.25 3m79B1 CYS 101 HA 0.04 0.06 0.56 -0.75 4.58 4.49 3m79B1 CYS 101 HB2 -0.18 0.04 0.12 -0.04 2.97 2.91 3m79B1 CYS 101 HB3 -0.25 0.11 0.16 -0.04 2.97 2.95 3m79B1 HIS 102 H -0.17 0.59 -0.02 -0.55 8.41 8.26 3m79B1 HIS 102 HA 0.07 -0.07 0.45 -0.75 4.63 4.32 3m79B1 HIS 102 HB2 0.01 0.10 0.10 -0.04 3.26 3.43 3m79B1 HIS 102 HB3 0.02 -0.05 -0.01 -0.04 3.20 3.12 3m79B1 HIS 102 HD2 0.07 -0.05 -0.06 -0.04 6.97 6.89 3m79B1 HIS 102 HE1 0.03 -0.04 -0.05 -0.04 7.75 7.65 3m79B1 GLN 103 H 0.04 0.57 -0.18 -0.55 8.47 8.36 3m79B1 GLN 103 HA 0.01 0.00 0.34 -0.75 4.36 3.96 3m79B1 GLN 103 HB2 0.01 0.05 0.13 -0.04 2.15 2.30 3m79B1 GLN 103 HB3 -0.03 0.10 0.10 -0.04 2.02 2.15 3m79B1 GLN 103 HG2 -0.03 -0.03 -0.04 -0.04 2.40 2.27 3m79B1 GLN 103 HG3 -0.02 0.00 0.07 -0.04 2.39 2.40 3m79B1 GLN 103 HE21 -0.00 -0.05 0.00 -0.04 6.97 6.88 3m79B1 GLN 103 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69 3m79B1 LYS 104 H -0.11 0.26 -0.41 -0.55 8.42 7.60 3m79B1 LYS 104 HA -0.26 0.07 0.63 -0.75 4.32 4.00 3m79B1 LYS 104 HB2 -0.46 0.13 0.18 -0.04 1.87 1.68 3m79B1 LYS 104 HB3 -1.39 -0.07 -0.01 -0.04 1.79 0.28 3m79B1 LYS 104 HG2 -0.22 -0.04 -0.01 -0.04 1.46 1.15 3m79B1 LYS 104 HG3 -0.17 0.10 0.03 -0.04 1.46 1.38 3m79B1 LYS 104 HD2 -0.32 -0.03 -0.01 -0.04 1.69 1.28 3m79B1 LYS 104 HD3 -0.11 -0.06 -0.01 -0.04 1.68 1.46 3m79B1 LYS 104 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.90 3m79B1 LYS 104 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 3m79B1 TYR 105 H 0.03 0.45 0.05 -0.55 8.29 8.26 3m79B1 TYR 105 HA 0.03 0.18 0.85 -0.75 4.56 4.87 3m79B1 TYR 105 HB2 0.22 0.09 -0.00 -0.04 3.06 3.33 3m79B1 TYR 105 HB3 0.08 -0.12 0.04 -0.04 2.98 2.93 3m79B1 TYR 105 HD2 0.08 0.03 -0.04 -0.04 7.15 7.17 3m79B1 TYR 105 HE2 0.04 -0.03 -0.09 -0.04 6.85 6.73 3m79B1 ARG 106 H 0.14 0.49 0.10 -0.55 8.46 8.63 3m79B1 ARG 106 HA 0.10 0.07 0.51 -0.75 4.34 4.27 3m79B1 ARG 106 HB2 0.15 -0.07 0.18 -0.04 1.90 2.12 3m79B1 ARG 106 HB3 0.03 0.08 0.09 -0.04 1.80 1.96 3m79B1 ARG 106 HG2 0.00 -0.02 0.06 -0.04 1.67 1.66 3m79B1 ARG 106 HG3 -0.09 -0.02 0.01 -0.04 1.67 1.53 3m79B1 ARG 106 HD2 -0.05 0.01 0.01 -0.04 3.22 3.14 3m79B1 ARG 106 HD3 -0.13 -0.04 0.00 -0.04 3.22 3.01